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 3p9i_1_A 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 0.002 0.000 1.109 4 T CA 0.000 62.101 62.100 0.002 0.000 1.349 4 T CB 0.000 68.869 68.868 0.001 0.000 0.612 5 A N 2.401 125.222 122.820 0.002 0.000 1.916 5 A HA -0.022 4.296 4.320 -0.005 0.000 0.224 5 A C 2.642 180.228 177.584 0.003 0.000 1.366 5 A CA 4.189 56.227 52.037 0.003 0.000 0.692 5 A CB -1.646 17.355 19.000 0.003 0.000 0.841 5 A HN 1.577 nan 8.150 nan 0.000 0.480 6 A N -1.396 121.426 122.820 0.003 0.000 1.897 6 A HA -0.080 4.237 4.320 -0.005 0.000 0.215 6 A C 1.712 179.298 177.584 0.004 0.000 1.181 6 A CA 1.636 53.676 52.037 0.004 0.000 0.620 6 A CB -0.492 18.510 19.000 0.004 0.000 0.821 6 A HN 0.511 nan 8.150 nan 0.000 0.443 7 D N -0.699 119.703 120.400 0.003 0.000 2.350 7 D HA -0.047 4.590 4.640 -0.005 0.000 0.216 7 D C 1.737 178.039 176.300 0.003 0.000 0.968 7 D CA 0.930 54.932 54.000 0.003 0.000 0.894 7 D CB -0.068 40.733 40.800 0.002 0.000 0.909 7 D HN 0.488 nan 8.370 nan 0.000 0.520 8 M N -0.478 119.124 119.600 0.003 0.000 2.615 8 M HA 0.133 4.610 4.480 -0.005 0.000 0.262 8 M C 2.050 178.352 176.300 0.004 0.000 1.198 8 M CA 0.235 55.536 55.300 0.003 0.000 1.165 8 M CB 0.417 33.018 32.600 0.002 0.000 1.310 8 M HN -0.097 nan 8.290 nan 0.000 0.494 9 A N 0.303 123.126 122.820 0.005 0.000 2.067 9 A HA 0.193 4.511 4.320 -0.005 0.000 0.217 9 A C 2.201 179.790 177.584 0.009 0.000 1.156 9 A CA 1.441 53.482 52.037 0.007 0.000 0.683 9 A CB -0.477 18.527 19.000 0.007 0.000 0.808 9 A HN 0.429 nan 8.150 nan 0.000 0.455 10 A N -0.995 121.830 122.820 0.008 0.000 1.898 10 A HA 0.008 4.326 4.320 -0.005 0.000 0.214 10 A C 2.409 179.999 177.584 0.010 0.000 1.183 10 A CA 1.785 53.827 52.037 0.009 0.000 0.622 10 A CB -0.728 18.276 19.000 0.007 0.000 0.824 10 A HN 0.464 nan 8.150 nan 0.000 0.444 11 S N -0.485 115.220 115.700 0.008 0.000 2.387 11 S HA 0.052 4.519 4.470 -0.005 0.000 0.226 11 S C 2.171 176.777 174.600 0.010 0.000 1.026 11 S CA 1.300 59.505 58.200 0.008 0.000 0.972 11 S CB -0.396 62.806 63.200 0.004 0.000 0.814 11 S HN 0.730 nan 8.310 nan 0.000 0.477 12 A N 1.157 123.983 122.820 0.009 0.000 1.902 12 A HA -0.118 4.199 4.320 -0.005 0.000 0.217 12 A C 1.793 179.390 177.584 0.021 0.000 1.181 12 A CA 2.084 54.128 52.037 0.011 0.000 0.623 12 A CB -1.003 18.003 19.000 0.009 0.000 0.818 12 A HN 0.542 nan 8.150 nan 0.000 0.443 13 D N -0.924 119.489 120.400 0.022 0.000 2.117 13 D HA -0.131 4.506 4.640 -0.005 0.000 0.197 13 D C 1.957 178.277 176.300 0.034 0.000 0.987 13 D CA 1.457 55.474 54.000 0.028 0.000 0.829 13 D CB -0.158 40.655 40.800 0.022 0.000 0.961 13 D HN 0.714 nan 8.370 nan 0.000 0.460 14 E N 0.247 120.463 120.200 0.027 0.000 2.150 14 E HA -0.189 4.159 4.350 -0.005 0.000 0.193 14 E C 0.987 177.612 176.600 0.041 0.000 0.985 14 E CA 1.060 57.478 56.400 0.030 0.000 0.814 14 E CB 0.143 29.856 29.700 0.021 0.000 0.752 14 E HN 0.155 nan 8.360 nan 0.000 0.466 15 D N 0.128 120.550 120.400 0.038 0.000 2.117 15 D HA -0.111 4.526 4.640 -0.005 0.000 0.197 15 D C 1.742 178.096 176.300 0.089 0.000 0.987 15 D CA 1.486 55.512 54.000 0.044 0.000 0.829 15 D CB -0.170 40.639 40.800 0.015 0.000 0.961 15 D HN 0.307 nan 8.370 nan 0.000 0.460 16 A N -0.247 122.630 122.820 0.095 0.000 2.014 16 A HA -0.110 4.207 4.320 -0.005 0.000 0.218 16 A C 2.305 179.980 177.584 0.151 0.000 1.163 16 A CA 0.971 53.104 52.037 0.160 0.000 0.652 16 A CB -0.913 18.158 19.000 0.119 0.000 0.808 16 A HN 0.429 nan 8.150 nan 0.000 0.449 17 C N -0.546 118.809 119.300 0.091 0.000 2.457 17 C HA -0.013 4.444 4.460 -0.005 0.000 0.278 17 C C 2.753 177.784 174.990 0.069 0.000 1.309 17 C CA 1.368 60.422 59.018 0.061 0.000 1.735 17 C CB -1.177 26.587 27.740 0.040 0.000 1.992 17 C HN 0.635 nan 8.230 nan 0.000 0.493 18 M N -0.593 119.062 119.600 0.091 0.000 2.175 18 M HA -0.033 4.445 4.480 -0.005 0.000 0.264 18 M C 2.026 178.420 176.300 0.156 0.000 1.063 18 M CA 1.608 56.966 55.300 0.096 0.000 1.119 18 M CB -0.731 31.919 32.600 0.085 0.000 1.377 18 M HN 0.448 nan 8.290 nan 0.000 0.415 19 F N 1.647 121.606 119.950 0.015 0.000 2.134 19 F HA -0.077 4.447 4.527 -0.005 0.000 0.299 19 F C 2.396 178.208 175.800 0.021 0.000 1.097 19 F CA 1.258 59.271 58.000 0.021 0.000 1.264 19 F CB -0.689 38.322 39.000 0.020 0.000 1.001 19 F HN 0.046 nan 8.300 nan 0.000 0.479 20 A N 0.577 123.350 122.820 -0.078 0.000 1.933 20 A HA -0.138 4.179 4.320 -0.005 0.000 0.218 20 A C 2.400 179.907 177.584 -0.128 0.000 1.175 20 A CA 1.743 53.667 52.037 -0.187 0.000 0.628 20 A CB -1.171 17.783 19.000 -0.077 0.000 0.814 20 A HN 0.482 nan 8.150 nan 0.000 0.444 21 L N -0.926 120.271 121.223 -0.043 0.000 2.093 21 L HA -0.227 4.110 4.340 -0.005 0.000 0.208 21 L C 2.911 179.771 176.870 -0.017 0.000 1.085 21 L CA 1.740 56.567 54.840 -0.021 0.000 0.755 21 L CB -0.431 41.635 42.059 0.011 0.000 0.904 21 L HN 0.617 nan 8.230 nan 0.000 0.435 22 Q N 0.400 120.204 119.800 0.007 0.000 2.084 22 Q HA -0.215 4.122 4.340 -0.005 0.000 0.202 22 Q C 2.338 178.328 176.000 -0.016 0.000 0.978 22 Q CA 1.503 57.335 55.803 0.049 0.000 0.844 22 Q CB -0.027 28.802 28.738 0.152 0.000 0.898 22 Q HN 0.516 nan 8.270 nan 0.000 0.426 23 L N 0.200 121.336 121.223 -0.145 0.000 2.056 23 L HA -0.115 4.223 4.340 -0.005 0.000 0.207 23 L C 2.528 179.321 176.870 -0.128 0.000 1.078 23 L CA 0.899 55.622 54.840 -0.194 0.000 0.749 23 L CB -0.562 41.265 42.059 -0.388 0.000 0.901 23 L HN 0.267 nan 8.230 nan 0.000 0.433 24 A N -0.421 122.334 122.820 -0.108 0.000 2.125 24 A HA -0.134 4.184 4.320 -0.005 0.000 0.219 24 A C 1.889 179.442 177.584 -0.052 0.000 1.156 24 A CA 1.679 53.671 52.037 -0.075 0.000 0.671 24 A CB -0.379 18.585 19.000 -0.059 0.000 0.794 24 A HN 0.508 nan 8.150 nan 0.000 0.459 25 S N -1.275 114.401 115.700 -0.039 0.000 2.902 25 S HA 0.159 4.626 4.470 -0.005 0.000 0.250 25 S C 0.884 175.472 174.600 -0.021 0.000 1.046 25 S CA 0.436 58.623 58.200 -0.022 0.000 1.069 25 S CB -0.379 62.821 63.200 0.000 0.000 0.967 25 S HN 0.615 nan 8.310 nan 0.000 0.530 26 S N 1.602 117.276 115.700 -0.044 0.000 2.547 26 S HA -0.095 4.373 4.470 -0.005 0.000 0.235 26 S C 1.796 176.341 174.600 -0.090 0.000 0.980 26 S CA 0.730 58.898 58.200 -0.054 0.000 0.941 26 S CB -0.768 62.392 63.200 -0.067 0.000 0.763 26 S HN 0.780 nan 8.310 nan 0.000 0.532 27 S N 1.050 116.700 115.700 -0.083 0.000 2.515 27 S HA 0.040 4.507 4.470 -0.005 0.000 0.231 27 S C 1.600 176.160 174.600 -0.067 0.000 0.987 27 S CA 0.515 58.662 58.200 -0.089 0.000 0.936 27 S CB -0.738 62.421 63.200 -0.068 0.000 0.766 27 S HN 0.349 nan 8.310 nan 0.000 0.528 28 V N 1.664 121.549 119.914 -0.049 0.000 2.332 28 V HA -0.144 3.974 4.120 -0.005 0.000 0.248 28 V C 2.441 178.497 176.094 -0.064 0.000 1.055 28 V CA 1.853 64.135 62.300 -0.031 0.000 1.038 28 V CB -0.848 30.980 31.823 0.009 0.000 0.651 28 V HN 0.522 nan 8.190 nan 0.000 0.450 29 L N 1.810 122.948 121.223 -0.141 0.000 1.970 29 L HA -0.067 4.270 4.340 -0.005 0.000 0.212 29 L C 0.236 177.019 176.870 -0.144 0.000 1.071 29 L CA 2.619 57.317 54.840 -0.238 0.000 0.751 29 L CB -1.926 39.821 42.059 -0.521 0.000 0.889 29 L HN 0.265 nan 8.230 nan 0.000 0.432 30 P HA -0.181 nan 4.420 nan 0.000 0.216 30 P C 1.715 178.994 177.300 -0.035 0.000 1.150 30 P CA 1.716 64.773 63.100 -0.072 0.000 0.837 30 P CB -0.194 31.456 31.700 -0.085 0.000 0.786 31 M N -0.885 118.695 119.600 -0.033 0.000 2.236 31 M HA -0.009 4.468 4.480 -0.005 0.000 0.266 31 M C 2.096 178.393 176.300 -0.004 0.000 1.070 31 M CA 1.454 56.750 55.300 -0.006 0.000 1.137 31 M CB -2.294 30.306 32.600 -0.001 0.000 1.378 31 M HN -0.078 nan 8.290 nan 0.000 0.426 32 T N 1.732 116.277 114.554 -0.014 0.000 2.737 32 T HA -0.096 4.252 4.350 -0.005 0.000 0.265 32 T C 1.892 176.588 174.700 -0.007 0.000 1.038 32 T CA 1.124 63.219 62.100 -0.008 0.000 1.144 32 T CB -0.356 68.508 68.868 -0.007 0.000 0.866 32 T HN 0.234 nan 8.240 nan 0.000 0.434 33 L N 1.669 122.884 121.223 -0.013 0.000 2.012 33 L HA -0.025 4.312 4.340 -0.005 0.000 0.210 33 L C 2.337 179.213 176.870 0.012 0.000 1.073 33 L CA 1.928 56.767 54.840 -0.002 0.000 0.748 33 L CB -0.616 41.439 42.059 -0.006 0.000 0.891 33 L HN 0.100 nan 8.230 nan 0.000 0.431 34 K N -0.664 119.745 120.400 0.015 0.000 2.032 34 K HA -0.228 4.090 4.320 -0.005 0.000 0.209 34 K C 1.987 178.602 176.600 0.026 0.000 1.048 34 K CA 1.876 58.180 56.287 0.028 0.000 0.927 34 K CB -0.230 32.292 32.500 0.036 0.000 0.712 34 K HN 0.489 nan 8.250 nan 0.000 0.441 35 N N 0.384 119.095 118.700 0.019 0.000 2.166 35 N HA -0.144 4.593 4.740 -0.005 0.000 0.186 35 N C 1.769 177.285 175.510 0.010 0.000 1.019 35 N CA 1.225 54.285 53.050 0.016 0.000 0.856 35 N CB -0.174 38.320 38.487 0.012 0.000 0.993 35 N HN 0.309 nan 8.380 nan 0.000 0.426 36 A N 1.495 124.317 122.820 0.004 0.000 1.933 36 A HA -0.087 4.230 4.320 -0.005 0.000 0.218 36 A C 2.292 179.880 177.584 0.006 0.000 1.175 36 A CA 0.892 52.927 52.037 -0.003 0.000 0.628 36 A CB -0.555 18.439 19.000 -0.010 0.000 0.814 36 A HN 0.181 nan 8.150 nan 0.000 0.444 37 I N -0.574 120.006 120.570 0.016 0.000 2.202 37 I HA -0.246 3.921 4.170 -0.005 0.000 0.242 37 I C 2.465 178.595 176.117 0.023 0.000 1.091 37 I CA 1.616 62.930 61.300 0.023 0.000 1.368 37 I CB -0.483 37.536 38.000 0.033 0.000 1.058 37 I HN 0.416 nan 8.210 nan 0.000 0.410 38 E N 0.687 120.902 120.200 0.024 0.000 2.153 38 E HA -0.200 4.147 4.350 -0.005 0.000 0.194 38 E C 2.210 178.821 176.600 0.019 0.000 0.988 38 E CA 1.050 57.465 56.400 0.025 0.000 0.811 38 E CB -0.072 29.646 29.700 0.029 0.000 0.746 38 E HN 0.483 nan 8.360 nan 0.000 0.466 39 L N -0.665 120.566 121.223 0.014 0.000 2.395 39 L HA 0.042 4.379 4.340 -0.005 0.000 0.218 39 L C 1.467 178.342 176.870 0.009 0.000 1.130 39 L CA 0.574 55.420 54.840 0.010 0.000 0.826 39 L CB 0.007 42.068 42.059 0.003 0.000 0.941 39 L HN 0.337 nan 8.230 nan 0.000 0.451 40 G N -0.583 108.223 108.800 0.010 0.000 2.136 40 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.242 40 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.242 40 G C 0.813 175.717 174.900 0.006 0.000 0.989 40 G CA 0.316 45.422 45.100 0.010 0.000 0.682 40 G HN 0.266 nan 8.290 nan 0.000 0.522 41 L N -0.433 120.790 121.223 -0.000 0.000 2.046 41 L HA -0.019 4.319 4.340 -0.005 0.000 0.208 41 L C 3.034 179.903 176.870 -0.002 0.000 1.077 41 L CA 1.667 56.502 54.840 -0.008 0.000 0.747 41 L CB -0.505 41.537 42.059 -0.028 0.000 0.896 41 L HN 0.366 nan 8.230 nan 0.000 0.432 42 L N -0.575 120.650 121.223 0.004 0.000 2.093 42 L HA -0.171 4.166 4.340 -0.005 0.000 0.208 42 L C 2.485 179.361 176.870 0.010 0.000 1.085 42 L CA 1.205 56.051 54.840 0.011 0.000 0.755 42 L CB -0.588 41.481 42.059 0.018 0.000 0.904 42 L HN 0.315 nan 8.230 nan 0.000 0.435 43 E N 0.541 120.746 120.200 0.009 0.000 2.077 43 E HA -0.201 4.146 4.350 -0.005 0.000 0.193 43 E C 2.309 178.913 176.600 0.007 0.000 0.989 43 E CA 1.116 57.520 56.400 0.007 0.000 0.800 43 E CB -0.076 29.629 29.700 0.008 0.000 0.746 43 E HN 0.482 nan 8.360 nan 0.000 0.452 44 I N 1.100 121.675 120.570 0.010 0.000 2.179 44 I HA -0.304 3.863 4.170 -0.005 0.000 0.242 44 I C 2.394 178.521 176.117 0.018 0.000 1.088 44 I CA 1.109 62.417 61.300 0.013 0.000 1.357 44 I CB -0.267 37.741 38.000 0.014 0.000 1.051 44 I HN 0.132 nan 8.210 nan 0.000 0.409 45 L N -0.122 121.114 121.223 0.022 0.000 2.017 45 L HA -0.196 4.141 4.340 -0.005 0.000 0.208 45 L C 2.584 179.466 176.870 0.020 0.000 1.073 45 L CA 1.065 55.924 54.840 0.032 0.000 0.745 45 L CB -0.659 41.426 42.059 0.043 0.000 0.894 45 L HN 0.090 nan 8.230 nan 0.000 0.432 46 V N 0.189 120.108 119.914 0.009 0.000 2.490 46 V HA -0.239 3.878 4.120 -0.005 0.000 0.250 46 V C 2.640 178.731 176.094 -0.005 0.000 1.061 46 V CA 1.619 63.916 62.300 -0.005 0.000 1.064 46 V CB -0.722 31.091 31.823 -0.017 0.000 0.670 46 V HN 0.478 nan 8.190 nan 0.000 0.461 47 A N -0.270 122.551 122.820 0.001 0.000 2.121 47 A HA 0.112 4.429 4.320 -0.005 0.000 0.218 47 A C 2.158 179.744 177.584 0.003 0.000 1.154 47 A CA 1.398 53.435 52.037 0.000 0.000 0.679 47 A CB -0.364 18.638 19.000 0.003 0.000 0.795 47 A HN 0.558 nan 8.150 nan 0.000 0.458 48 A N -1.497 121.328 122.820 0.008 0.000 2.251 48 A HA 0.468 4.785 4.320 -0.005 0.000 0.209 48 A C 1.662 179.249 177.584 0.006 0.000 1.187 48 A CA 1.204 53.247 52.037 0.010 0.000 0.823 48 A CB -0.961 18.050 19.000 0.019 0.000 0.846 48 A HN 1.882 nan 8.150 nan 0.000 0.486 49 G N -0.740 108.061 108.800 0.001 0.000 2.531 49 G HA2 -0.125 3.832 3.960 -0.005 0.000 0.274 49 G HA3 -0.125 3.832 3.960 -0.005 0.000 0.274 49 G C 1.173 176.073 174.900 0.001 0.000 1.159 49 G CA 0.153 45.251 45.100 -0.003 0.000 0.969 49 G HN 1.241 nan 8.290 nan 0.000 0.554 50 G N 0.301 109.102 108.800 0.001 0.000 2.777 50 G HA2 0.345 4.302 3.960 -0.005 0.000 0.211 50 G HA3 0.345 4.302 3.960 -0.005 0.000 0.211 50 G C 0.781 175.686 174.900 0.007 0.000 1.149 50 G CA 1.155 46.257 45.100 0.003 0.000 0.785 50 G HN 0.749 nan 8.290 nan 0.000 0.536 51 K N 1.106 121.511 120.400 0.007 0.000 2.414 51 K HA 0.349 4.666 4.320 -0.005 0.000 0.272 51 K C -0.047 176.563 176.600 0.017 0.000 0.993 51 K CA 0.065 56.358 56.287 0.009 0.000 0.964 51 K CB 0.906 33.411 32.500 0.008 0.000 0.925 51 K HN 0.027 nan 8.250 nan 0.000 0.487 52 S N 1.886 117.594 115.700 0.013 0.000 2.565 52 S HA 0.476 4.943 4.470 -0.005 0.000 0.290 52 S C -0.414 174.203 174.600 0.028 0.000 1.150 52 S CA -0.853 57.359 58.200 0.021 0.000 1.058 52 S CB 0.574 63.768 63.200 -0.011 0.000 1.032 52 S HN 0.309 nan 8.310 nan 0.000 0.510 53 L N 2.083 123.343 121.223 0.062 0.000 2.354 53 L HA 0.540 4.878 4.340 -0.005 0.000 0.269 53 L C 0.657 177.588 176.870 0.103 0.000 1.005 53 L CA -0.952 53.930 54.840 0.069 0.000 0.819 53 L CB 2.032 44.135 42.059 0.074 0.000 1.311 53 L HN 0.683 nan 8.230 nan 0.000 0.423 54 T N -1.975 112.626 114.554 0.077 0.000 2.868 54 T HA 0.233 4.580 4.350 -0.005 0.000 0.292 54 T C -2.036 172.747 174.700 0.138 0.000 1.028 54 T CA -1.558 60.599 62.100 0.095 0.000 1.059 54 T CB 1.223 70.123 68.868 0.053 0.000 0.991 54 T HN 0.335 nan 8.240 nan 0.000 0.531 55 P HA -0.051 nan 4.420 nan 0.000 0.218 55 P C 1.573 178.916 177.300 0.072 0.000 1.148 55 P CA 0.983 64.163 63.100 0.132 0.000 0.822 55 P CB -0.188 31.598 31.700 0.142 0.000 0.784 56 T N -0.377 114.216 114.554 0.064 0.000 2.708 56 T HA -0.152 4.196 4.350 -0.005 0.000 0.266 56 T C 1.587 176.309 174.700 0.037 0.000 1.037 56 T CA 1.340 63.466 62.100 0.042 0.000 1.146 56 T CB -0.667 68.223 68.868 0.036 0.000 0.865 56 T HN 0.341 nan 8.240 nan 0.000 0.435 57 E N 0.428 120.654 120.200 0.043 0.000 2.150 57 E HA -0.068 4.279 4.350 -0.005 0.000 0.193 57 E C 2.325 178.946 176.600 0.035 0.000 0.985 57 E CA 0.732 57.154 56.400 0.036 0.000 0.814 57 E CB -0.159 29.564 29.700 0.038 0.000 0.752 57 E HN 0.270 nan 8.360 nan 0.000 0.466 58 V N 1.417 121.358 119.914 0.044 0.000 2.323 58 V HA -0.226 3.891 4.120 -0.005 0.000 0.244 58 V C 2.373 178.479 176.094 0.020 0.000 1.041 58 V CA 1.779 64.099 62.300 0.033 0.000 1.025 58 V CB -0.693 31.149 31.823 0.032 0.000 0.656 58 V HN 0.298 nan 8.190 nan 0.000 0.451 59 A N 0.150 122.982 122.820 0.020 0.000 1.978 59 A HA -0.151 4.166 4.320 -0.005 0.000 0.220 59 A C 2.401 179.994 177.584 0.015 0.000 1.170 59 A CA 2.067 54.113 52.037 0.014 0.000 0.636 59 A CB -0.755 18.255 19.000 0.016 0.000 0.810 59 A HN 0.590 nan 8.150 nan 0.000 0.448 60 A N -0.235 122.596 122.820 0.018 0.000 1.978 60 A HA -0.163 4.154 4.320 -0.005 0.000 0.220 60 A C 2.014 179.606 177.584 0.013 0.000 1.170 60 A CA 1.746 53.792 52.037 0.015 0.000 0.636 60 A CB -0.364 18.646 19.000 0.017 0.000 0.810 60 A HN 0.552 nan 8.150 nan 0.000 0.448 61 K N -0.821 119.587 120.400 0.014 0.000 2.459 61 K HA 0.231 4.549 4.320 -0.005 0.000 0.193 61 K C -0.128 176.478 176.600 0.011 0.000 1.030 61 K CA -0.037 56.257 56.287 0.012 0.000 1.026 61 K CB -0.103 32.404 32.500 0.013 0.000 0.809 61 K HN 0.425 nan 8.250 nan 0.000 0.504 62 L N 1.902 123.131 121.223 0.010 0.000 2.375 62 L HA 0.242 4.579 4.340 -0.005 0.000 0.268 62 L C -1.917 174.959 176.870 0.009 0.000 1.058 62 L CA -2.086 52.759 54.840 0.009 0.000 0.803 62 L CB 0.705 42.769 42.059 0.008 0.000 1.212 62 L HN -0.133 nan 8.230 nan 0.000 0.451 63 P HA 0.063 nan 4.420 nan 0.000 0.214 63 P C -0.168 177.138 177.300 0.009 0.000 1.826 63 P CA -0.103 63.002 63.100 0.009 0.000 0.977 63 P CB 0.063 31.768 31.700 0.010 0.000 1.930 64 S N -0.892 114.813 115.700 0.009 0.000 2.661 64 S HA 0.426 4.893 4.470 -0.005 0.000 0.245 64 S C 1.431 176.036 174.600 0.009 0.000 1.117 64 S CA -0.153 58.053 58.200 0.009 0.000 1.091 64 S CB 0.184 63.389 63.200 0.009 0.000 0.887 64 S HN 0.154 nan 8.310 nan 0.000 0.491 65 A N 1.454 124.280 122.820 0.009 0.000 2.019 65 A HA 0.321 4.638 4.320 -0.005 0.000 0.219 65 A C 2.183 179.772 177.584 0.009 0.000 1.164 65 A CA 1.289 53.331 52.037 0.009 0.000 0.644 65 A CB -0.943 18.062 19.000 0.008 0.000 0.805 65 A HN 1.089 nan 8.150 nan 0.000 0.449 66 A N -0.905 121.920 122.820 0.009 0.000 2.235 66 A HA 0.119 4.436 4.320 -0.005 0.000 0.208 66 A C 0.748 178.337 177.584 0.008 0.000 1.172 66 A CA 0.534 52.576 52.037 0.008 0.000 0.786 66 A CB -0.386 18.619 19.000 0.008 0.000 0.804 66 A HN 0.395 nan 8.150 nan 0.000 0.479 67 N N -0.359 118.347 118.700 0.009 0.000 2.623 67 N HA 0.369 5.106 4.740 -0.005 0.000 0.256 67 N C -2.583 172.934 175.510 0.010 0.000 1.045 67 N CA -2.003 51.053 53.050 0.009 0.000 0.863 67 N CB 1.549 40.042 38.487 0.009 0.000 1.182 67 N HN -0.173 nan 8.380 nan 0.000 0.523 68 P HA -0.010 nan 4.420 nan 0.000 0.225 68 P C 0.100 177.408 177.300 0.012 0.000 1.148 68 P CA 1.061 64.167 63.100 0.011 0.000 0.779 68 P CB 0.417 32.123 31.700 0.010 0.000 0.780 69 E N -0.922 119.285 120.200 0.012 0.000 2.479 69 E HA 0.127 4.474 4.350 -0.005 0.000 0.193 69 E C 1.843 178.451 176.600 0.013 0.000 1.049 69 E CA 0.086 56.494 56.400 0.012 0.000 0.870 69 E CB -0.178 29.529 29.700 0.011 0.000 0.944 69 E HN 0.152 nan 8.360 nan 0.000 0.492 70 A N 2.404 125.231 122.820 0.012 0.000 1.883 70 A HA -0.139 4.178 4.320 -0.005 0.000 0.217 70 A C -0.311 177.281 177.584 0.012 0.000 1.186 70 A CA 1.284 53.327 52.037 0.010 0.000 0.624 70 A CB -1.389 17.617 19.000 0.010 0.000 0.822 70 A HN 0.133 nan 8.150 nan 0.000 0.444 71 P HA -0.187 nan 4.420 nan 0.000 0.215 71 P C 1.022 178.339 177.300 0.028 0.000 1.157 71 P CA 1.732 64.848 63.100 0.026 0.000 0.874 71 P CB -0.104 31.614 31.700 0.029 0.000 0.790 72 D N -1.216 119.200 120.400 0.026 0.000 2.104 72 D HA -0.182 4.456 4.640 -0.005 0.000 0.194 72 D C 1.870 178.182 176.300 0.019 0.000 0.994 72 D CA 1.519 55.535 54.000 0.027 0.000 0.830 72 D CB -0.582 40.232 40.800 0.023 0.000 0.959 72 D HN 0.015 nan 8.370 nan 0.000 0.452 73 M N -0.451 119.156 119.600 0.011 0.000 2.117 73 M HA -0.138 4.339 4.480 -0.005 0.000 0.262 73 M C 2.292 178.585 176.300 -0.012 0.000 1.065 73 M CA 0.845 56.147 55.300 0.003 0.000 1.114 73 M CB -0.156 32.446 32.600 0.003 0.000 1.361 73 M HN 0.009 nan 8.290 nan 0.000 0.408 74 V N 0.643 120.547 119.914 -0.017 0.000 2.343 74 V HA -0.287 3.831 4.120 -0.005 0.000 0.247 74 V C 1.935 177.974 176.094 -0.091 0.000 1.051 74 V CA 2.302 64.573 62.300 -0.049 0.000 1.036 74 V CB -0.729 31.075 31.823 -0.032 0.000 0.654 74 V HN 0.479 nan 8.190 nan 0.000 0.451 75 D N 0.072 120.456 120.400 -0.027 0.000 2.117 75 D HA -0.194 4.443 4.640 -0.005 0.000 0.197 75 D C 2.337 178.631 176.300 -0.009 0.000 0.987 75 D CA 1.514 55.523 54.000 0.014 0.000 0.829 75 D CB -0.107 40.757 40.800 0.107 0.000 0.961 75 D HN 0.354 nan 8.370 nan 0.000 0.460 76 R N -0.297 120.205 120.500 0.002 0.000 2.115 76 R HA 0.024 4.362 4.340 -0.005 0.000 0.230 76 R C 2.525 178.817 176.300 -0.014 0.000 1.111 76 R CA 0.924 57.031 56.100 0.012 0.000 0.976 76 R CB -0.201 30.110 30.300 0.018 0.000 0.870 76 R HN 0.330 nan 8.270 nan 0.000 0.445 77 I N 0.636 121.177 120.570 -0.050 0.000 2.233 77 I HA -0.250 3.917 4.170 -0.005 0.000 0.243 77 I C 2.100 178.154 176.117 -0.106 0.000 1.093 77 I CA 1.248 62.513 61.300 -0.057 0.000 1.380 77 I CB -0.117 37.846 38.000 -0.061 0.000 1.067 77 I HN 0.131 nan 8.210 nan 0.000 0.413 78 L N 0.153 121.224 121.223 -0.253 0.000 2.156 78 L HA -0.149 4.188 4.340 -0.005 0.000 0.208 78 L C 2.703 179.401 176.870 -0.286 0.000 1.095 78 L CA 0.891 55.453 54.840 -0.463 0.000 0.770 78 L CB -0.518 40.858 42.059 -1.138 0.000 0.914 78 L HN 0.230 nan 8.230 nan 0.000 0.439 79 R N 0.482 120.923 120.500 -0.097 0.000 2.073 79 R HA -0.195 4.142 4.340 -0.005 0.000 0.234 79 R C 2.379 178.751 176.300 0.120 0.000 1.134 79 R CA 1.361 57.559 56.100 0.163 0.000 0.952 79 R CB -0.258 30.134 30.300 0.155 0.000 0.850 79 R HN 0.237 nan 8.270 nan 0.000 0.433 80 L N 1.219 122.491 121.223 0.082 0.000 2.017 80 L HA -0.163 4.175 4.340 -0.005 0.000 0.208 80 L C 2.002 178.990 176.870 0.197 0.000 1.073 80 L CA 1.787 56.706 54.840 0.132 0.000 0.745 80 L CB -0.834 41.291 42.059 0.109 0.000 0.894 80 L HN 0.390 nan 8.230 nan 0.000 0.432 81 L N -0.001 121.297 121.223 0.125 0.000 2.083 81 L HA -0.156 4.181 4.340 -0.005 0.000 0.209 81 L C 2.840 179.816 176.870 0.176 0.000 1.083 81 L CA 1.066 55.994 54.840 0.146 0.000 0.752 81 L CB -0.770 41.321 42.059 0.054 0.000 0.899 81 L HN 0.325 nan 8.230 nan 0.000 0.433 82 A N 0.207 123.122 122.820 0.158 0.000 1.933 82 A HA -0.203 4.115 4.320 -0.005 0.000 0.218 82 A C 2.502 180.155 177.584 0.114 0.000 1.175 82 A CA 1.779 53.919 52.037 0.172 0.000 0.628 82 A CB -0.623 18.538 19.000 0.268 0.000 0.814 82 A HN 0.519 nan 8.150 nan 0.000 0.444 83 S N -1.933 113.816 115.700 0.082 0.000 2.469 83 S HA -0.123 4.344 4.470 -0.005 0.000 0.238 83 S C 1.241 175.728 174.600 -0.189 0.000 0.998 83 S CA 1.135 59.300 58.200 -0.058 0.000 0.957 83 S CB -0.605 62.530 63.200 -0.109 0.000 0.764 83 S HN 0.560 nan 8.310 nan 0.000 0.514 84 Y N 1.795 122.129 120.300 0.057 0.000 2.555 84 Y HA 0.403 4.950 4.550 -0.004 0.000 0.259 84 Y C 0.647 176.580 175.900 0.056 0.000 1.179 84 Y CA -0.916 57.217 58.100 0.055 0.000 1.230 84 Y CB -0.751 37.742 38.460 0.054 0.000 1.146 84 Y HN 0.302 nan 8.280 nan 0.000 0.526 85 N N -1.533 117.255 118.700 0.147 0.000 2.741 85 N HA -0.218 4.519 4.740 -0.005 0.000 0.250 85 N C 0.633 176.219 175.510 0.127 0.000 1.115 85 N CA 0.373 53.493 53.050 0.117 0.000 0.724 85 N CB -1.235 37.308 38.487 0.093 0.000 1.090 85 N HN 0.116 nan 8.380 nan 0.000 0.558 86 V N -0.570 119.431 119.914 0.145 0.000 2.591 86 V HA -0.014 4.104 4.120 -0.005 0.000 0.249 86 V C 1.080 177.233 176.094 0.099 0.000 1.053 86 V CA 1.598 63.968 62.300 0.117 0.000 1.068 86 V CB 0.202 32.090 31.823 0.108 0.000 0.689 86 V HN 0.379 nan 8.190 nan 0.000 0.462 87 V N -2.882 117.099 119.914 0.112 0.000 3.078 87 V HA 0.777 4.895 4.120 -0.005 0.000 0.311 87 V C -0.264 175.913 176.094 0.137 0.000 1.138 87 V CA -0.334 62.037 62.300 0.118 0.000 1.007 87 V CB 1.546 33.447 31.823 0.129 0.000 1.045 87 V HN 0.248 nan 8.190 nan 0.000 0.432 88 T N -0.543 114.086 114.554 0.124 0.000 2.899 88 T HA 0.686 5.034 4.350 -0.005 0.000 0.284 88 T C -0.237 174.524 174.700 0.101 0.000 1.004 88 T CA -0.302 61.853 62.100 0.091 0.000 1.043 88 T CB 1.293 70.192 68.868 0.053 0.000 1.013 88 T HN 1.734 nan 8.240 nan 0.000 0.518 89 C N 2.778 122.090 119.300 0.019 0.000 2.782 89 C HA 0.709 5.166 4.460 -0.005 0.000 0.328 89 C C -1.435 173.478 174.990 -0.129 0.000 1.145 89 C CA -0.858 58.092 59.018 -0.114 0.000 1.358 89 C CB 0.000 27.695 27.740 -0.076 0.000 1.841 89 C HN 1.016 nan 8.230 nan 0.000 0.477 90 L N 5.536 126.639 121.223 -0.199 0.000 2.346 90 L HA 0.831 5.168 4.340 -0.005 0.000 0.276 90 L C -0.470 176.305 176.870 -0.158 0.000 1.006 90 L CA -0.550 54.210 54.840 -0.134 0.000 0.817 90 L CB 1.938 43.934 42.059 -0.105 0.000 1.272 90 L HN 0.494 nan 8.230 nan 0.000 0.421 91 V N 2.014 121.867 119.914 -0.101 0.000 2.864 91 V HA 0.564 4.682 4.120 -0.005 0.000 0.314 91 V C -0.584 175.477 176.094 -0.055 0.000 1.073 91 V CA -0.654 61.596 62.300 -0.085 0.000 0.956 91 V CB 2.432 34.218 31.823 -0.062 0.000 1.023 91 V HN 0.748 nan 8.190 nan 0.000 0.435 92 E N 0.808 120.981 120.200 -0.045 0.000 2.408 92 E HA 0.402 4.749 4.350 -0.005 0.000 0.275 92 E C -1.384 175.204 176.600 -0.020 0.000 0.935 92 E CA -0.807 55.575 56.400 -0.030 0.000 0.775 92 E CB 2.601 32.284 29.700 -0.029 0.000 1.277 92 E HN 0.591 nan 8.360 nan 0.000 0.455 93 E N 0.887 121.078 120.200 -0.014 0.000 2.167 93 E HA 0.314 4.662 4.350 -0.005 0.000 0.284 93 E C -0.294 176.302 176.600 -0.007 0.000 1.016 93 E CA -0.208 56.186 56.400 -0.009 0.000 0.817 93 E CB 1.580 31.276 29.700 -0.007 0.000 1.080 93 E HN 0.655 nan 8.360 nan 0.000 0.397 94 G N 2.129 110.926 108.800 -0.004 0.000 2.525 94 G HA2 0.093 4.051 3.960 -0.005 0.000 0.287 94 G HA3 0.093 4.051 3.960 -0.005 0.000 0.287 94 G C 0.460 175.359 174.900 -0.000 0.000 1.350 94 G CA -0.320 44.779 45.100 -0.002 0.000 1.039 94 G HN 0.333 nan 8.290 nan 0.000 0.513 95 K N 0.392 120.793 120.400 0.001 0.000 2.446 95 K HA 0.113 4.430 4.320 -0.005 0.000 0.203 95 K C 0.160 176.761 176.600 0.003 0.000 1.027 95 K CA 0.175 56.462 56.287 0.001 0.000 1.166 95 K CB 0.611 33.112 32.500 0.001 0.000 0.869 95 K HN 0.609 nan 8.250 nan 0.000 0.504 96 D N -0.993 119.409 120.400 0.003 0.000 2.535 96 D HA 0.121 4.759 4.640 -0.005 0.000 0.229 96 D C 0.925 177.229 176.300 0.005 0.000 1.238 96 D CA -0.160 53.843 54.000 0.005 0.000 0.824 96 D CB 0.129 40.932 40.800 0.006 0.000 1.045 96 D HN 0.110 nan 8.370 nan 0.000 0.500 97 G N 0.933 109.735 108.800 0.004 0.000 2.168 97 G HA2 -0.332 3.625 3.960 -0.005 0.000 0.257 97 G HA3 -0.332 3.625 3.960 -0.005 0.000 0.257 97 G C 0.070 174.974 174.900 0.006 0.000 0.997 97 G CA 0.141 45.244 45.100 0.004 0.000 0.708 97 G HN 0.489 nan 8.290 nan 0.000 0.520 98 R N -0.963 119.540 120.500 0.006 0.000 2.750 98 R HA 0.691 5.029 4.340 -0.005 0.000 0.281 98 R C 0.241 176.545 176.300 0.006 0.000 0.972 98 R CA -1.014 55.092 56.100 0.009 0.000 0.912 98 R CB 1.495 31.802 30.300 0.012 0.000 1.187 98 R HN 0.153 nan 8.270 nan 0.000 0.464 99 L N 1.298 122.526 121.223 0.007 0.000 2.399 99 L HA 0.391 4.728 4.340 -0.005 0.000 0.266 99 L C 0.339 177.210 176.870 0.002 0.000 1.114 99 L CA -0.400 54.441 54.840 0.000 0.000 0.804 99 L CB 1.408 43.466 42.059 -0.000 0.000 1.146 99 L HN 0.720 nan 8.230 nan 0.000 0.451 100 S N 1.706 117.400 115.700 -0.011 0.000 2.500 100 S HA 0.746 5.213 4.470 -0.005 0.000 0.301 100 S C -0.631 173.938 174.600 -0.051 0.000 1.092 100 S CA -1.068 57.125 58.200 -0.012 0.000 1.030 100 S CB 2.192 65.386 63.200 -0.010 0.000 1.031 100 S HN 0.594 nan 8.310 nan 0.000 0.483 101 R N 0.953 121.410 120.500 -0.071 0.000 2.803 101 R HA 0.778 5.115 4.340 -0.005 0.000 0.276 101 R C -0.795 175.302 176.300 -0.338 0.000 0.978 101 R CA -0.665 55.288 56.100 -0.245 0.000 0.939 101 R CB 2.220 32.329 30.300 -0.319 0.000 1.179 101 R HN 0.895 nan 8.270 nan 0.000 0.472 102 S N 0.870 116.272 115.700 -0.497 0.000 2.526 102 S HA 0.606 5.073 4.470 -0.005 0.000 0.293 102 S C -1.203 173.057 174.600 -0.567 0.000 1.092 102 S CA -0.835 57.161 58.200 -0.340 0.000 0.980 102 S CB 0.998 64.113 63.200 -0.143 0.000 1.048 102 S HN 0.462 nan 8.310 nan 0.000 0.483 103 Y N 0.424 120.732 120.300 0.013 0.000 2.549 103 Y HA 0.844 5.391 4.550 -0.004 0.000 0.339 103 Y C 0.836 176.744 175.900 0.013 0.000 1.053 103 Y CA -0.534 57.575 58.100 0.015 0.000 1.105 103 Y CB 2.333 40.804 38.460 0.020 0.000 1.258 103 Y HN 1.131 nan 8.280 nan 0.000 0.478 104 G N -0.252 108.648 108.800 0.167 0.000 2.694 104 G HA2 0.629 4.587 3.960 -0.005 0.000 0.290 104 G HA3 0.629 4.587 3.960 -0.005 0.000 0.290 104 G C -1.652 173.301 174.900 0.088 0.000 1.386 104 G CA -0.957 44.200 45.100 0.095 0.000 0.872 104 G HN 0.779 nan 8.290 nan 0.000 0.475 105 A N -0.492 122.361 122.820 0.054 0.000 2.401 105 A HA 0.730 5.048 4.320 -0.005 0.000 0.259 105 A C 0.771 178.377 177.584 0.037 0.000 1.103 105 A CA 0.573 52.634 52.037 0.040 0.000 0.789 105 A CB 0.263 19.272 19.000 0.015 0.000 1.035 105 A HN 1.899 nan 8.150 nan 0.000 0.491 106 A N 3.557 126.404 122.820 0.045 0.000 2.256 106 A HA 0.725 5.042 4.320 -0.005 0.000 0.318 106 A C -1.448 176.155 177.584 0.033 0.000 1.103 106 A CA -1.644 50.422 52.037 0.047 0.000 0.860 106 A CB 0.027 19.068 19.000 0.067 0.000 1.182 106 A HN 0.549 nan 8.150 nan 0.000 0.501 107 P HA -0.179 nan 4.420 nan 0.000 0.216 107 P C 1.513 178.842 177.300 0.050 0.000 1.157 107 P CA 1.475 64.597 63.100 0.036 0.000 0.880 107 P CB 0.063 31.807 31.700 0.073 0.000 0.791 108 V N -0.804 119.177 119.914 0.111 0.000 2.568 108 V HA -0.280 3.838 4.120 -0.005 0.000 0.253 108 V C 2.014 178.175 176.094 0.112 0.000 1.072 108 V CA 1.920 64.326 62.300 0.176 0.000 1.084 108 V CB -1.238 30.677 31.823 0.154 0.000 0.676 108 V HN 0.214 nan 8.190 nan 0.000 0.469 109 C N -0.197 119.127 119.300 0.040 0.000 2.411 109 C HA -0.150 4.307 4.460 -0.005 0.000 0.279 109 C C 2.608 177.566 174.990 -0.054 0.000 1.288 109 C CA 1.584 60.609 59.018 0.012 0.000 1.764 109 C CB -1.177 26.567 27.740 0.007 0.000 1.974 109 C HN 0.685 nan 8.230 nan 0.000 0.498 110 K N 0.096 120.387 120.400 -0.182 0.000 2.103 110 K HA -0.150 4.167 4.320 -0.005 0.000 0.207 110 K C 0.896 177.269 176.600 -0.378 0.000 1.048 110 K CA 1.610 57.679 56.287 -0.363 0.000 0.930 110 K CB -0.204 31.915 32.500 -0.635 0.000 0.716 110 K HN 0.461 nan 8.250 nan 0.000 0.444 111 F N 0.321 120.291 119.950 0.033 0.000 2.692 111 F HA 0.198 4.721 4.527 -0.005 0.000 0.303 111 F C 0.924 176.747 175.800 0.038 0.000 1.114 111 F CA 0.175 58.197 58.000 0.036 0.000 1.361 111 F CB 0.410 39.435 39.000 0.043 0.000 1.063 111 F HN -0.054 nan 8.300 nan 0.000 0.550 112 L N -0.603 120.703 121.223 0.139 0.000 3.259 112 L HA 0.219 4.556 4.340 -0.005 0.000 0.292 112 L C 0.171 177.078 176.870 0.061 0.000 1.219 112 L CA 0.000 54.903 54.840 0.105 0.000 1.035 112 L CB 0.440 42.556 42.059 0.095 0.000 1.424 112 L HN 0.031 nan 8.230 nan 0.000 0.603 113 T N -3.406 111.171 114.554 0.038 0.000 2.900 113 T HA 0.545 4.892 4.350 -0.005 0.000 0.295 113 T C -2.919 171.790 174.700 0.015 0.000 1.044 113 T CA -2.282 59.829 62.100 0.018 0.000 0.995 113 T CB 2.018 70.885 68.868 -0.003 0.000 1.072 113 T HN -0.309 nan 8.240 nan 0.000 0.473 114 P HA 0.123 nan 4.420 nan 0.000 0.262 114 P C -0.143 177.156 177.300 -0.001 0.000 1.182 114 P CA -0.085 63.024 63.100 0.014 0.000 0.761 114 P CB 0.329 32.036 31.700 0.013 0.000 0.795 115 N N 2.932 121.634 118.700 0.003 0.000 2.531 115 N HA 0.020 4.757 4.740 -0.005 0.000 0.301 115 N C 1.190 176.695 175.510 -0.008 0.000 1.310 115 N CA -0.298 52.745 53.050 -0.011 0.000 0.949 115 N CB -0.240 38.247 38.487 -0.000 0.000 1.111 115 N HN 0.369 nan 8.380 nan 0.000 0.565 116 E N -0.610 119.582 120.200 -0.013 0.000 2.153 116 E HA -0.209 4.139 4.350 -0.005 0.000 0.194 116 E C -0.249 176.348 176.600 -0.005 0.000 0.988 116 E CA 1.404 57.797 56.400 -0.011 0.000 0.811 116 E CB -0.538 29.153 29.700 -0.015 0.000 0.746 116 E HN 0.584 nan 8.360 nan 0.000 0.466 117 D N 0.709 121.107 120.400 -0.003 0.000 2.328 117 D HA 0.120 4.757 4.640 -0.005 0.000 0.226 117 D C 0.972 177.277 176.300 0.008 0.000 1.066 117 D CA 0.869 54.869 54.000 -0.000 0.000 0.861 117 D CB 0.217 41.014 40.800 -0.006 0.000 0.912 117 D HN 0.431 nan 8.370 nan 0.000 0.521 118 G N 1.019 109.824 108.800 0.009 0.000 2.179 118 G HA2 -0.246 3.711 3.960 -0.005 0.000 0.257 118 G HA3 -0.246 3.711 3.960 -0.005 0.000 0.257 118 G C 0.461 175.374 174.900 0.021 0.000 1.010 118 G CA 0.775 45.883 45.100 0.014 0.000 0.736 118 G HN 0.442 nan 8.290 nan 0.000 0.513 119 V N -3.050 116.879 119.914 0.025 0.000 2.960 119 V HA 1.028 5.145 4.120 -0.005 0.000 0.315 119 V C 0.103 176.232 176.094 0.059 0.000 1.087 119 V CA 0.208 62.530 62.300 0.036 0.000 0.982 119 V CB 1.945 33.784 31.823 0.026 0.000 1.039 119 V HN 1.979 nan 8.190 nan 0.000 0.437 120 S N 2.477 118.223 115.700 0.076 0.000 2.669 120 S HA 0.444 4.911 4.470 -0.005 0.000 0.266 120 S C -0.041 174.629 174.600 0.117 0.000 1.149 120 S CA -0.667 57.605 58.200 0.120 0.000 0.842 120 S CB 1.387 64.653 63.200 0.109 0.000 1.160 120 S HN 0.698 nan 8.310 nan 0.000 0.487 121 M N 1.191 120.877 119.600 0.145 0.000 2.563 121 M HA 0.312 4.790 4.480 -0.005 0.000 0.231 121 M C 1.970 178.341 176.300 0.118 0.000 1.136 121 M CA 0.842 56.226 55.300 0.139 0.000 1.026 121 M CB -1.636 31.053 32.600 0.149 0.000 1.597 121 M HN 0.858 nan 8.290 nan 0.000 0.495 122 A N 0.630 123.509 122.820 0.099 0.000 1.933 122 A HA -0.005 4.312 4.320 -0.005 0.000 0.218 122 A C 2.429 180.054 177.584 0.067 0.000 1.175 122 A CA 1.847 53.931 52.037 0.078 0.000 0.628 122 A CB -0.569 18.470 19.000 0.064 0.000 0.814 122 A HN 0.463 nan 8.150 nan 0.000 0.444 123 A N -0.294 122.563 122.820 0.062 0.000 1.940 123 A HA -0.063 4.254 4.320 -0.005 0.000 0.219 123 A C 2.137 179.744 177.584 0.039 0.000 1.176 123 A CA 1.509 53.571 52.037 0.041 0.000 0.631 123 A CB -0.535 18.483 19.000 0.030 0.000 0.814 123 A HN 0.486 nan 8.150 nan 0.000 0.446 124 L N -1.081 120.182 121.223 0.067 0.000 2.156 124 L HA -0.142 4.195 4.340 -0.005 0.000 0.208 124 L C 3.066 179.982 176.870 0.077 0.000 1.095 124 L CA 0.841 55.722 54.840 0.069 0.000 0.770 124 L CB -0.466 41.667 42.059 0.122 0.000 0.914 124 L HN 0.448 nan 8.230 nan 0.000 0.439 125 A N 0.152 123.022 122.820 0.083 0.000 1.902 125 A HA -0.151 4.167 4.320 -0.005 0.000 0.217 125 A C 2.201 179.830 177.584 0.076 0.000 1.181 125 A CA 1.293 53.378 52.037 0.079 0.000 0.623 125 A CB -0.600 18.443 19.000 0.072 0.000 0.818 125 A HN 0.362 nan 8.150 nan 0.000 0.443 126 L N -1.219 120.046 121.223 0.069 0.000 2.201 126 L HA -0.128 4.210 4.340 -0.005 0.000 0.212 126 L C 2.755 179.685 176.870 0.099 0.000 1.105 126 L CA 1.363 56.248 54.840 0.074 0.000 0.775 126 L CB -0.394 41.700 42.059 0.058 0.000 0.913 126 L HN 0.579 nan 8.230 nan 0.000 0.440 127 M N -0.047 119.605 119.600 0.085 0.000 2.115 127 M HA -0.149 4.329 4.480 -0.005 0.000 0.261 127 M C 2.021 178.434 176.300 0.188 0.000 1.079 127 M CA 1.651 57.024 55.300 0.121 0.000 1.143 127 M CB -0.144 32.465 32.600 0.016 0.000 1.332 127 M HN 0.225 nan 8.290 nan 0.000 0.421 128 N N 0.645 119.433 118.700 0.147 0.000 2.149 128 N HA -0.186 4.551 4.740 -0.005 0.000 0.188 128 N C 1.051 176.674 175.510 0.190 0.000 1.019 128 N CA 1.355 54.514 53.050 0.182 0.000 0.857 128 N CB -0.363 38.219 38.487 0.159 0.000 0.997 128 N HN 0.468 nan 8.380 nan 0.000 0.426 129 Q N 0.665 120.551 119.800 0.143 0.000 2.228 129 Q HA 0.146 4.483 4.340 -0.005 0.000 0.211 129 Q C -0.794 175.286 176.000 0.135 0.000 0.890 129 Q CA -0.061 55.816 55.803 0.123 0.000 0.953 129 Q CB 0.051 28.836 28.738 0.078 0.000 1.053 129 Q HN 0.292 nan 8.270 nan 0.000 0.471 130 D N -0.364 120.139 120.400 0.171 0.000 2.345 130 D HA 0.021 4.658 4.640 -0.005 0.000 0.247 130 D C 1.017 177.400 176.300 0.138 0.000 1.108 130 D CA -0.075 54.035 54.000 0.182 0.000 0.894 130 D CB 0.909 41.894 40.800 0.309 0.000 1.203 130 D HN -0.071 nan 8.370 nan 0.000 0.430 131 K N 2.107 122.580 120.400 0.122 0.000 2.160 131 K HA -0.162 4.155 4.320 -0.005 0.000 0.206 131 K C 1.501 178.146 176.600 0.076 0.000 1.047 131 K CA 1.085 57.440 56.287 0.113 0.000 0.930 131 K CB -0.002 32.565 32.500 0.110 0.000 0.720 131 K HN 0.390 nan 8.250 nan 0.000 0.450 132 V N 1.479 121.376 119.914 -0.029 0.000 2.295 132 V HA -0.255 3.862 4.120 -0.005 0.000 0.246 132 V C 2.204 178.180 176.094 -0.197 0.000 1.049 132 V CA 1.694 63.857 62.300 -0.228 0.000 1.024 132 V CB -0.297 31.044 31.823 -0.803 0.000 0.648 132 V HN 0.348 nan 8.190 nan 0.000 0.447 133 L N -1.290 119.825 121.223 -0.181 0.000 2.341 133 L HA -0.046 4.291 4.340 -0.005 0.000 0.214 133 L C 2.450 179.407 176.870 0.145 0.000 1.115 133 L CA 0.601 55.387 54.840 -0.091 0.000 0.820 133 L CB -0.432 41.548 42.059 -0.130 0.000 0.944 133 L HN 0.286 nan 8.230 nan 0.000 0.452 134 M N -0.269 119.433 119.600 0.170 0.000 2.296 134 M HA -0.178 4.300 4.480 -0.005 0.000 0.265 134 M C 2.060 178.375 176.300 0.025 0.000 1.064 134 M CA 1.289 56.733 55.300 0.241 0.000 1.109 134 M CB -0.814 31.901 32.600 0.192 0.000 1.396 134 M HN 0.158 nan 8.290 nan 0.000 0.430 135 E N 0.453 120.689 120.200 0.060 0.000 2.153 135 E HA -0.105 4.243 4.350 -0.005 0.000 0.194 135 E C 1.911 178.502 176.600 -0.015 0.000 0.988 135 E CA 1.577 58.025 56.400 0.081 0.000 0.811 135 E CB -0.004 29.737 29.700 0.069 0.000 0.746 135 E HN 0.351 nan 8.360 nan 0.000 0.466 136 S N -0.326 115.322 115.700 -0.087 0.000 2.370 136 S HA -0.172 4.296 4.470 -0.005 0.000 0.226 136 S C 1.462 175.895 174.600 -0.278 0.000 1.033 136 S CA 1.321 59.415 58.200 -0.177 0.000 1.011 136 S CB -0.591 62.477 63.200 -0.221 0.000 0.852 136 S HN 0.487 nan 8.310 nan 0.000 0.457 137 W N 0.722 121.888 121.300 -0.224 0.000 2.364 137 W HA -0.115 4.542 4.660 -0.005 0.000 0.281 137 W C 1.513 177.866 176.519 -0.276 0.000 1.219 137 W CA 0.404 57.571 57.345 -0.297 0.000 1.220 137 W CB -0.703 28.521 29.460 -0.393 0.000 1.127 137 W HN 0.401 nan 8.180 nan 0.000 0.556 138 Y N -2.488 117.902 120.300 0.149 0.000 2.632 138 Y HA -0.104 4.443 4.550 -0.005 0.000 0.301 138 Y C 0.822 176.544 175.900 -0.296 0.000 1.172 138 Y CA 0.395 58.442 58.100 -0.088 0.000 1.328 138 Y CB -0.530 37.807 38.460 -0.204 0.000 1.016 138 Y HN 0.026 nan 8.280 nan 0.000 0.529 139 Y N -2.442 117.865 120.300 0.011 0.000 2.588 139 Y HA 0.107 4.654 4.550 -0.004 0.000 0.247 139 Y C 1.496 177.365 175.900 -0.053 0.000 1.157 139 Y CA -0.651 57.429 58.100 -0.033 0.000 1.215 139 Y CB 0.183 38.588 38.460 -0.091 0.000 1.245 139 Y HN 0.056 nan 8.280 nan 0.000 0.534 140 L N 1.397 122.665 121.223 0.075 0.000 2.017 140 L HA -0.168 4.169 4.340 -0.005 0.000 0.208 140 L C 2.403 179.296 176.870 0.038 0.000 1.073 140 L CA 2.008 56.867 54.840 0.033 0.000 0.745 140 L CB -0.561 41.548 42.059 0.082 0.000 0.894 140 L HN 0.172 nan 8.230 nan 0.000 0.432 141 K N -0.600 119.825 120.400 0.042 0.000 2.074 141 K HA -0.260 4.057 4.320 -0.005 0.000 0.209 141 K C 1.682 178.294 176.600 0.020 0.000 1.048 141 K CA 2.229 58.530 56.287 0.024 0.000 0.926 141 K CB -0.285 32.222 32.500 0.011 0.000 0.713 141 K HN 0.414 nan 8.250 nan 0.000 0.444 142 D N 0.085 120.504 120.400 0.031 0.000 2.117 142 D HA -0.132 4.505 4.640 -0.005 0.000 0.197 142 D C 1.768 178.087 176.300 0.031 0.000 0.987 142 D CA 1.552 55.576 54.000 0.040 0.000 0.829 142 D CB -0.094 40.761 40.800 0.091 0.000 0.961 142 D HN 0.407 nan 8.370 nan 0.000 0.460 143 A N 0.118 122.954 122.820 0.027 0.000 1.969 143 A HA -0.089 4.228 4.320 -0.005 0.000 0.218 143 A C 2.337 179.920 177.584 -0.001 0.000 1.169 143 A CA 0.855 52.894 52.037 0.003 0.000 0.635 143 A CB -0.592 18.397 19.000 -0.019 0.000 0.810 143 A HN 0.137 nan 8.150 nan 0.000 0.445 144 V N 0.170 120.086 119.914 0.003 0.000 2.343 144 V HA -0.246 3.872 4.120 -0.005 0.000 0.247 144 V C 2.516 178.611 176.094 0.002 0.000 1.051 144 V CA 1.983 64.284 62.300 0.002 0.000 1.036 144 V CB -0.725 31.102 31.823 0.006 0.000 0.654 144 V HN 0.564 nan 8.190 nan 0.000 0.451 145 L N -0.441 120.785 121.223 0.005 0.000 2.095 145 L HA -0.020 4.317 4.340 -0.005 0.000 0.204 145 L C 1.875 178.747 176.870 0.003 0.000 1.080 145 L CA 1.253 56.095 54.840 0.003 0.000 0.759 145 L CB -0.468 41.593 42.059 0.003 0.000 0.914 145 L HN 0.334 nan 8.230 nan 0.000 0.439 146 D N -0.530 119.873 120.400 0.005 0.000 2.379 146 D HA 0.224 4.861 4.640 -0.005 0.000 0.208 146 D C 1.024 177.326 176.300 0.002 0.000 1.065 146 D CA 0.871 54.873 54.000 0.004 0.000 0.848 146 D CB 0.855 41.660 40.800 0.007 0.000 0.949 146 D HN 0.279 nan 8.370 nan 0.000 0.509 147 G N 0.119 108.919 108.800 -0.000 0.000 2.756 147 G HA2 0.323 4.280 3.960 -0.005 0.000 0.678 147 G HA3 0.323 4.280 3.960 -0.005 0.000 0.678 147 G C 0.351 175.245 174.900 -0.009 0.000 1.349 147 G CA -0.432 44.666 45.100 -0.004 0.000 0.847 147 G HN 0.874 nan 8.290 nan 0.000 0.548 148 G N -1.641 107.151 108.800 -0.015 0.000 2.526 148 G HA2 0.340 4.298 3.960 -0.005 0.000 0.250 148 G HA3 0.340 4.298 3.960 -0.005 0.000 0.250 148 G C -0.449 174.426 174.900 -0.042 0.000 1.289 148 G CA 0.013 45.099 45.100 -0.024 0.000 0.947 148 G HN 1.796 nan 8.290 nan 0.000 0.517 149 I N 1.365 121.903 120.570 -0.054 0.000 2.406 149 I HA 0.343 4.510 4.170 -0.005 0.000 0.290 149 I C -1.513 174.552 176.117 -0.086 0.000 0.999 149 I CA -2.270 58.985 61.300 -0.076 0.000 1.124 149 I CB 2.494 40.452 38.000 -0.071 0.000 1.289 149 I HN 0.298 nan 8.210 nan 0.000 0.441 150 P HA -0.222 nan 4.420 nan 0.000 0.215 150 P C 1.625 178.816 177.300 -0.181 0.000 1.157 150 P CA 1.445 64.477 63.100 -0.114 0.000 0.874 150 P CB 0.130 31.730 31.700 -0.166 0.000 0.790 151 F N 0.841 120.654 119.950 -0.228 0.000 2.069 151 F HA -0.265 4.259 4.527 -0.005 0.000 0.298 151 F C 1.738 177.438 175.800 -0.167 0.000 1.113 151 F CA 1.832 59.737 58.000 -0.159 0.000 1.214 151 F CB -0.965 37.947 39.000 -0.147 0.000 0.978 151 F HN -0.162 nan 8.300 nan 0.000 0.474 152 N N 0.456 119.158 118.700 0.005 0.000 2.149 152 N HA -0.180 4.558 4.740 -0.005 0.000 0.188 152 N C 1.592 176.949 175.510 -0.255 0.000 1.019 152 N CA 1.656 54.667 53.050 -0.066 0.000 0.857 152 N CB -0.294 38.189 38.487 -0.007 0.000 0.997 152 N HN 0.352 nan 8.380 nan 0.000 0.426 153 K N 0.157 120.345 120.400 -0.353 0.000 2.097 153 K HA 0.038 4.355 4.320 -0.005 0.000 0.205 153 K C 1.983 178.069 176.600 -0.857 0.000 1.050 153 K CA 1.174 57.176 56.287 -0.476 0.000 0.938 153 K CB -0.094 32.164 32.500 -0.403 0.000 0.718 153 K HN 0.183 nan 8.250 nan 0.000 0.442 154 A N 0.282 122.384 122.820 -1.197 0.000 1.897 154 A HA -0.098 4.219 4.320 -0.005 0.000 0.215 154 A C 1.470 178.396 177.584 -1.097 0.000 1.181 154 A CA 1.127 52.340 52.037 -1.373 0.000 0.620 154 A CB -0.366 17.852 19.000 -1.302 0.000 0.821 154 A HN 0.305 nan 8.150 nan 0.000 0.443 155 Y N -1.609 118.264 120.300 -0.711 0.000 2.442 155 Y HA 0.379 4.927 4.550 -0.003 0.000 0.250 155 Y C 1.777 177.526 175.900 -0.253 0.000 1.113 155 Y CA 0.211 58.005 58.100 -0.509 0.000 1.273 155 Y CB 0.412 38.408 38.460 -0.774 0.000 1.138 155 Y HN 0.427 nan 8.280 nan 0.000 0.522 156 G N 1.342 110.061 108.800 -0.135 0.000 2.143 156 G HA2 -0.290 3.667 3.960 -0.005 0.000 0.248 156 G HA3 -0.290 3.667 3.960 -0.005 0.000 0.248 156 G C 0.051 174.964 174.900 0.023 0.000 0.991 156 G CA 0.662 45.729 45.100 -0.054 0.000 0.689 156 G HN 0.392 nan 8.290 nan 0.000 0.522 157 M N -1.932 117.711 119.600 0.072 0.000 2.833 157 M HA 0.681 5.158 4.480 -0.005 0.000 0.270 157 M C 0.149 176.566 176.300 0.196 0.000 1.209 157 M CA -0.368 55.006 55.300 0.124 0.000 0.826 157 M CB 0.985 33.675 32.600 0.150 0.000 1.657 157 M HN 0.867 nan 8.290 nan 0.000 0.492 158 S N 0.953 116.734 115.700 0.136 0.000 2.600 158 S HA 0.579 5.046 4.470 -0.005 0.000 0.265 158 S C 1.087 175.638 174.600 -0.082 0.000 1.325 158 S CA -0.026 58.202 58.200 0.046 0.000 1.002 158 S CB 1.208 64.419 63.200 0.017 0.000 0.921 158 S HN 1.052 nan 8.310 nan 0.000 0.554 159 A N 1.438 123.868 122.820 -0.649 0.000 1.883 159 A HA 0.016 4.333 4.320 -0.005 0.000 0.217 159 A C 1.800 178.729 177.584 -1.091 0.000 1.186 159 A CA 1.480 52.709 52.037 -1.348 0.000 0.624 159 A CB -1.261 16.684 19.000 -1.759 0.000 0.822 159 A HN 0.867 nan 8.150 nan 0.000 0.444 160 F N 0.081 119.633 119.950 -0.663 0.000 2.293 160 F HA -0.115 4.409 4.527 -0.005 0.000 0.300 160 F C 2.447 178.102 175.800 -0.242 0.000 1.086 160 F CA 1.304 58.953 58.000 -0.585 0.000 1.375 160 F CB -0.169 38.696 39.000 -0.226 0.000 1.045 160 F HN 0.307 nan 8.300 nan 0.000 0.516 161 E N -0.705 119.514 120.200 0.032 0.000 2.107 161 E HA -0.228 4.119 4.350 -0.005 0.000 0.191 161 E C 1.791 178.420 176.600 0.048 0.000 0.982 161 E CA 1.065 57.509 56.400 0.073 0.000 0.809 161 E CB -0.347 29.412 29.700 0.098 0.000 0.756 161 E HN 0.483 nan 8.360 nan 0.000 0.459 162 Y N 1.517 121.790 120.300 -0.044 0.000 2.145 162 Y HA -0.259 4.289 4.550 -0.003 0.000 0.286 162 Y C 1.977 177.929 175.900 0.086 0.000 1.145 162 Y CA 2.003 60.112 58.100 0.015 0.000 1.148 162 Y CB -0.348 38.155 38.460 0.071 0.000 0.981 162 Y HN 0.149 nan 8.280 nan 0.000 0.507 163 H N -1.688 117.387 119.070 0.008 0.000 2.394 163 H HA -0.192 4.361 4.556 -0.005 0.000 0.297 163 H C 2.199 177.454 175.328 -0.122 0.000 1.113 163 H CA 0.470 56.520 56.048 0.004 0.000 1.277 163 H CB -0.475 29.312 29.762 0.043 0.000 1.370 163 H HN 0.514 nan 8.280 nan 0.000 0.506 164 G N -0.090 108.654 108.800 -0.092 0.000 2.679 164 G HA2 -0.187 3.771 3.960 -0.005 0.000 0.212 164 G HA3 -0.187 3.771 3.960 -0.005 0.000 0.212 164 G C 1.597 176.322 174.900 -0.291 0.000 1.137 164 G CA 1.181 46.033 45.100 -0.413 0.000 0.787 164 G HN 0.517 nan 8.290 nan 0.000 0.534 165 T N -4.236 110.141 114.554 -0.295 0.000 3.010 165 T HA 0.185 4.533 4.350 -0.005 0.000 0.257 165 T C 0.159 174.667 174.700 -0.319 0.000 1.020 165 T CA 0.051 61.977 62.100 -0.290 0.000 0.938 165 T CB 0.679 69.371 68.868 -0.293 0.000 1.049 165 T HN -0.008 nan 8.240 nan 0.000 0.522 166 D N 1.600 121.791 120.400 -0.349 0.000 2.378 166 D HA 0.372 5.009 4.640 -0.005 0.000 0.265 166 D C -2.220 174.058 176.300 -0.037 0.000 1.229 166 D CA -2.190 51.688 54.000 -0.204 0.000 0.914 166 D CB 2.024 42.650 40.800 -0.290 0.000 1.140 166 D HN -0.065 nan 8.370 nan 0.000 0.516 167 P HA -0.157 nan 4.420 nan 0.000 0.216 167 P C 1.435 178.754 177.300 0.032 0.000 1.153 167 P CA 0.970 64.074 63.100 0.006 0.000 0.858 167 P CB 0.333 32.033 31.700 0.000 0.000 0.789 168 R N -1.238 119.297 120.500 0.059 0.000 2.073 168 R HA -0.160 4.177 4.340 -0.005 0.000 0.234 168 R C 2.156 178.518 176.300 0.103 0.000 1.134 168 R CA 1.535 57.683 56.100 0.079 0.000 0.952 168 R CB -1.013 29.350 30.300 0.104 0.000 0.850 168 R HN 0.102 nan 8.270 nan 0.000 0.433 169 F N 1.984 121.951 119.950 0.029 0.000 2.259 169 F HA -0.096 4.429 4.527 -0.003 0.000 0.298 169 F C 1.943 177.733 175.800 -0.016 0.000 1.088 169 F CA 1.606 59.627 58.000 0.035 0.000 1.358 169 F CB -0.501 38.562 39.000 0.105 0.000 1.040 169 F HN 0.129 nan 8.300 nan 0.000 0.505 170 N N 0.620 119.266 118.700 -0.090 0.000 2.104 170 N HA -0.254 4.483 4.740 -0.005 0.000 0.190 170 N C 2.158 177.584 175.510 -0.140 0.000 1.024 170 N CA 1.762 54.727 53.050 -0.142 0.000 0.853 170 N CB -0.323 38.180 38.487 0.027 0.000 1.008 170 N HN 0.351 nan 8.380 nan 0.000 0.424 171 R N -0.242 120.205 120.500 -0.089 0.000 2.075 171 R HA -0.029 4.308 4.340 -0.005 0.000 0.232 171 R C 1.864 178.091 176.300 -0.122 0.000 1.126 171 R CA 1.146 57.208 56.100 -0.064 0.000 0.963 171 R CB -0.365 29.921 30.300 -0.024 0.000 0.858 171 R HN 0.083 nan 8.270 nan 0.000 0.435 172 V N 1.065 120.865 119.914 -0.190 0.000 2.287 172 V HA -0.274 3.843 4.120 -0.005 0.000 0.248 172 V C 2.041 177.945 176.094 -0.316 0.000 1.053 172 V CA 2.163 64.333 62.300 -0.216 0.000 1.027 172 V CB -0.649 31.061 31.823 -0.189 0.000 0.646 172 V HN 0.349 nan 8.190 nan 0.000 0.447 173 F N 1.560 121.065 119.950 -0.741 0.000 2.060 173 F HA -0.175 4.348 4.527 -0.007 0.000 0.295 173 F C 2.394 178.031 175.800 -0.272 0.000 1.120 173 F CA 2.104 59.727 58.000 -0.629 0.000 1.205 173 F CB -0.438 37.966 39.000 -0.992 0.000 0.986 173 F HN 0.168 nan 8.300 nan 0.000 0.470 174 N N 0.685 119.358 118.700 -0.045 0.000 2.137 174 N HA -0.183 4.554 4.740 -0.005 0.000 0.190 174 N C 1.752 177.212 175.510 -0.083 0.000 1.017 174 N CA 1.546 54.587 53.050 -0.015 0.000 0.859 174 N CB -0.519 38.003 38.487 0.059 0.000 1.002 174 N HN 0.410 nan 8.380 nan 0.000 0.428 175 E N 0.117 120.265 120.200 -0.087 0.000 2.106 175 E HA -0.032 4.316 4.350 -0.005 0.000 0.192 175 E C 2.035 178.598 176.600 -0.062 0.000 0.984 175 E CA 0.803 57.172 56.400 -0.051 0.000 0.806 175 E CB -0.545 29.133 29.700 -0.036 0.000 0.750 175 E HN 0.417 nan 8.360 nan 0.000 0.458 176 G N 1.219 109.940 108.800 -0.131 0.000 2.440 176 G HA2 -0.248 3.710 3.960 -0.005 0.000 0.218 176 G HA3 -0.248 3.710 3.960 -0.005 0.000 0.218 176 G C 1.558 176.427 174.900 -0.051 0.000 1.154 176 G CA 0.961 46.001 45.100 -0.100 0.000 0.767 176 G HN 0.117 nan 8.290 nan 0.000 0.552 177 M N 0.424 119.931 119.600 -0.155 0.000 2.099 177 M HA 0.064 4.541 4.480 -0.005 0.000 0.262 177 M C 2.327 178.663 176.300 0.060 0.000 1.067 177 M CA 1.220 56.509 55.300 -0.019 0.000 1.124 177 M CB -1.115 31.419 32.600 -0.109 0.000 1.353 177 M HN 0.263 nan 8.290 nan 0.000 0.410 178 K N 0.480 120.890 120.400 0.018 0.000 2.032 178 K HA -0.167 4.150 4.320 -0.005 0.000 0.209 178 K C 1.824 178.444 176.600 0.033 0.000 1.048 178 K CA 1.399 57.704 56.287 0.030 0.000 0.927 178 K CB -0.072 32.448 32.500 0.034 0.000 0.712 178 K HN 0.367 nan 8.250 nan 0.000 0.441 179 N N -0.011 118.716 118.700 0.045 0.000 2.069 179 N HA -0.226 4.512 4.740 -0.005 0.000 0.191 179 N C 1.937 177.479 175.510 0.053 0.000 1.031 179 N CA 1.146 54.225 53.050 0.048 0.000 0.852 179 N CB -0.359 38.164 38.487 0.060 0.000 1.018 179 N HN 0.394 nan 8.380 nan 0.000 0.423 180 H N 1.245 120.311 119.070 -0.007 0.000 2.290 180 H HA -0.029 4.524 4.556 -0.005 0.000 0.298 180 H C 1.864 177.121 175.328 -0.118 0.000 1.087 180 H CA 1.574 57.594 56.048 -0.046 0.000 1.291 180 H CB 0.095 29.855 29.762 -0.004 0.000 1.369 180 H HN 0.079 nan 8.280 nan 0.000 0.492 181 S N 0.628 116.334 115.700 0.010 0.000 2.370 181 S HA -0.128 4.339 4.470 -0.005 0.000 0.226 181 S C 2.430 176.947 174.600 -0.137 0.000 1.033 181 S CA 1.319 59.469 58.200 -0.083 0.000 1.011 181 S CB -0.258 62.927 63.200 -0.025 0.000 0.852 181 S HN 0.372 nan 8.310 nan 0.000 0.457 182 I N 1.023 121.535 120.570 -0.097 0.000 2.286 182 I HA -0.189 3.978 4.170 -0.005 0.000 0.248 182 I C 1.964 178.008 176.117 -0.122 0.000 1.115 182 I CA 1.145 62.386 61.300 -0.100 0.000 1.392 182 I CB -0.359 37.606 38.000 -0.058 0.000 1.065 182 I HN 0.275 nan 8.210 nan 0.000 0.418 183 I N 0.274 120.758 120.570 -0.143 0.000 2.193 183 I HA -0.254 3.914 4.170 -0.005 0.000 0.240 183 I C 2.395 178.377 176.117 -0.225 0.000 1.084 183 I CA 1.108 62.313 61.300 -0.157 0.000 1.365 183 I CB -0.239 37.673 38.000 -0.147 0.000 1.064 183 I HN 0.106 nan 8.210 nan 0.000 0.410 184 I N 0.687 121.061 120.570 -0.327 0.000 2.226 184 I HA -0.227 3.941 4.170 -0.005 0.000 0.245 184 I C 2.621 178.592 176.117 -0.243 0.000 1.100 184 I CA 1.729 62.830 61.300 -0.331 0.000 1.374 184 I CB -1.720 35.997 38.000 -0.471 0.000 1.057 184 I HN 0.247 nan 8.210 nan 0.000 0.413 185 T N 0.885 115.314 114.554 -0.208 0.000 2.759 185 T HA -0.246 4.101 4.350 -0.005 0.000 0.269 185 T C 1.972 176.579 174.700 -0.155 0.000 1.042 185 T CA 1.687 63.691 62.100 -0.160 0.000 1.140 185 T CB -0.194 68.582 68.868 -0.153 0.000 0.864 185 T HN 0.313 nan 8.240 nan 0.000 0.455 186 K N 0.745 121.047 120.400 -0.164 0.000 2.063 186 K HA -0.146 4.171 4.320 -0.005 0.000 0.208 186 K C 2.270 178.759 176.600 -0.185 0.000 1.048 186 K CA 1.143 57.336 56.287 -0.157 0.000 0.928 186 K CB 0.049 32.464 32.500 -0.142 0.000 0.713 186 K HN 0.029 nan 8.250 nan 0.000 0.442 187 K N 0.764 121.025 120.400 -0.232 0.000 2.103 187 K HA -0.117 4.201 4.320 -0.005 0.000 0.204 187 K C 2.118 178.606 176.600 -0.187 0.000 1.052 187 K CA 0.741 56.862 56.287 -0.277 0.000 0.945 187 K CB -0.398 31.863 32.500 -0.400 0.000 0.722 187 K HN 0.179 nan 8.250 nan 0.000 0.443 188 L N 1.298 122.431 121.223 -0.149 0.000 2.083 188 L HA -0.116 4.221 4.340 -0.005 0.000 0.209 188 L C 1.987 178.864 176.870 0.011 0.000 1.083 188 L CA 1.389 56.195 54.840 -0.057 0.000 0.752 188 L CB -0.295 41.752 42.059 -0.021 0.000 0.899 188 L HN 0.068 nan 8.230 nan 0.000 0.433 189 L N -1.023 120.151 121.223 -0.081 0.000 2.291 189 L HA -0.120 4.217 4.340 -0.005 0.000 0.214 189 L C 2.171 178.909 176.870 -0.219 0.000 1.120 189 L CA 0.928 55.649 54.840 -0.200 0.000 0.799 189 L CB -0.422 41.387 42.059 -0.417 0.000 0.925 189 L HN 0.375 nan 8.230 nan 0.000 0.446 190 E N -0.270 119.845 120.200 -0.141 0.000 2.318 190 E HA -0.014 4.334 4.350 -0.005 0.000 0.193 190 E C 1.865 178.445 176.600 -0.034 0.000 0.998 190 E CA 0.557 56.898 56.400 -0.098 0.000 0.859 190 E CB 0.322 29.961 29.700 -0.102 0.000 0.812 190 E HN 0.456 nan 8.360 nan 0.000 0.492 191 L N -0.877 120.341 121.223 -0.008 0.000 2.642 191 L HA 0.209 4.547 4.340 -0.005 0.000 0.233 191 L C 0.078 177.074 176.870 0.209 0.000 1.077 191 L CA -0.245 54.641 54.840 0.076 0.000 0.879 191 L CB 0.514 42.572 42.059 -0.001 0.000 1.151 191 L HN 0.069 nan 8.230 nan 0.000 0.495 192 Y N 0.178 120.490 120.300 0.019 0.000 2.331 192 Y HA 0.326 4.873 4.550 -0.005 0.000 0.338 192 Y C 0.877 176.799 175.900 0.036 0.000 0.992 192 Y CA -0.744 57.368 58.100 0.020 0.000 1.121 192 Y CB 0.647 39.034 38.460 -0.122 0.000 1.184 192 Y HN 0.046 nan 8.280 nan 0.000 0.469 193 H N 3.032 121.674 119.070 -0.713 0.000 2.652 193 H HA 0.150 4.703 4.556 -0.004 0.000 0.274 193 H C 1.601 176.426 175.328 -0.839 0.000 1.021 193 H CA 0.455 56.164 56.048 -0.564 0.000 1.187 193 H CB 0.666 30.253 29.762 -0.293 0.000 1.505 193 H HN 0.998 nan 8.280 nan 0.000 0.530 194 G N 0.476 108.288 108.800 -1.646 0.000 2.586 194 G HA2 -0.207 3.751 3.960 -0.005 0.000 0.215 194 G HA3 -0.207 3.751 3.960 -0.005 0.000 0.215 194 G C 0.676 175.158 174.900 -0.697 0.000 1.128 194 G CA 0.353 44.759 45.100 -1.156 0.000 0.774 194 G HN 0.212 nan 8.290 nan 0.000 0.543 195 F N 0.782 120.512 119.950 -0.367 0.000 2.727 195 F HA 0.312 4.838 4.527 -0.002 0.000 0.302 195 F C 1.116 176.547 175.800 -0.615 0.000 1.097 195 F CA -1.112 56.684 58.000 -0.338 0.000 1.330 195 F CB 0.130 38.998 39.000 -0.220 0.000 1.084 195 F HN 0.119 nan 8.300 nan 0.000 0.578 196 E N -0.141 119.818 120.200 -0.402 0.000 2.366 196 E HA 0.392 4.740 4.350 -0.005 0.000 0.266 196 E C 1.190 177.657 176.600 -0.221 0.000 1.051 196 E CA 0.317 56.483 56.400 -0.389 0.000 0.884 196 E CB 0.595 30.179 29.700 -0.192 0.000 1.006 196 E HN 0.286 nan 8.360 nan 0.000 0.417 197 G N 2.260 110.956 108.800 -0.173 0.000 2.179 197 G HA2 -0.291 3.667 3.960 -0.005 0.000 0.257 197 G HA3 -0.291 3.667 3.960 -0.005 0.000 0.257 197 G C 0.007 174.856 174.900 -0.084 0.000 1.010 197 G CA 0.039 45.081 45.100 -0.095 0.000 0.736 197 G HN 0.354 nan 8.290 nan 0.000 0.513 198 L N -0.963 120.194 121.223 -0.110 0.000 2.416 198 L HA 0.697 5.034 4.340 -0.005 0.000 0.262 198 L C 1.634 178.481 176.870 -0.037 0.000 1.093 198 L CA 0.216 55.020 54.840 -0.061 0.000 0.801 198 L CB 1.460 43.490 42.059 -0.048 0.000 1.191 198 L HN 0.178 nan 8.230 nan 0.000 0.459 199 G N -0.335 108.453 108.800 -0.019 0.000 2.478 199 G HA2 0.098 4.055 3.960 -0.005 0.000 0.211 199 G HA3 0.098 4.055 3.960 -0.005 0.000 0.211 199 G C -0.176 174.718 174.900 -0.010 0.000 1.726 199 G CA 0.114 45.207 45.100 -0.012 0.000 0.725 199 G HN 0.462 nan 8.290 nan 0.000 0.654 200 T N 1.463 116.013 114.554 -0.008 0.000 2.749 200 T HA 0.532 4.879 4.350 -0.005 0.000 0.287 200 T C -1.245 173.451 174.700 -0.007 0.000 0.970 200 T CA -0.145 61.949 62.100 -0.010 0.000 0.980 200 T CB 1.767 70.628 68.868 -0.012 0.000 0.924 200 T HN 0.216 nan 8.240 nan 0.000 0.456 201 L N 5.787 126.998 121.223 -0.020 0.000 2.298 201 L HA 0.658 4.995 4.340 -0.005 0.000 0.284 201 L C -0.981 175.870 176.870 -0.031 0.000 1.013 201 L CA -0.553 54.272 54.840 -0.024 0.000 0.824 201 L CB 1.192 43.202 42.059 -0.082 0.000 1.221 201 L HN 0.397 nan 8.230 nan 0.000 0.418 202 V N 4.443 124.349 119.914 -0.013 0.000 2.370 202 V HA 0.371 4.488 4.120 -0.005 0.000 0.283 202 V C -0.476 175.625 176.094 0.012 0.000 1.023 202 V CA -0.620 61.676 62.300 -0.007 0.000 0.857 202 V CB 1.384 33.187 31.823 -0.034 0.000 0.985 202 V HN 0.693 nan 8.190 nan 0.000 0.443 203 D N 4.393 124.812 120.400 0.031 0.000 2.443 203 D HA 0.245 4.882 4.640 -0.005 0.000 0.221 203 D C -0.322 176.048 176.300 0.117 0.000 1.097 203 D CA -0.156 53.869 54.000 0.042 0.000 0.865 203 D CB 1.650 42.454 40.800 0.007 0.000 1.034 203 D HN 0.272 nan 8.370 nan 0.000 0.511 204 V N 3.327 123.314 119.914 0.121 0.000 2.470 204 V HA 0.376 4.494 4.120 -0.005 0.000 0.276 204 V C 1.472 177.648 176.094 0.137 0.000 1.040 204 V CA 0.396 62.819 62.300 0.206 0.000 1.008 204 V CB 0.811 32.716 31.823 0.137 0.000 0.990 204 V HN 0.857 nan 8.190 nan 0.000 0.477 205 G N 4.307 113.170 108.800 0.104 0.000 2.256 205 G HA2 -0.173 3.784 3.960 -0.005 0.000 0.272 205 G HA3 -0.173 3.784 3.960 -0.005 0.000 0.272 205 G C 0.808 175.749 174.900 0.068 0.000 1.076 205 G CA 0.096 45.215 45.100 0.032 0.000 0.882 205 G HN 1.314 nan 8.290 nan 0.000 0.497 206 G N -0.516 108.325 108.800 0.069 0.000 2.848 206 G HA2 0.487 4.444 3.960 -0.005 0.000 0.208 206 G HA3 0.487 4.444 3.960 -0.005 0.000 0.208 206 G C 1.766 176.715 174.900 0.081 0.000 1.152 206 G CA 1.478 46.622 45.100 0.073 0.000 0.789 206 G HN 2.100 nan 8.290 nan 0.000 0.531 207 G N -0.133 108.709 108.800 0.070 0.000 2.583 207 G HA2 -0.309 3.649 3.960 -0.005 0.000 0.292 207 G HA3 -0.309 3.649 3.960 -0.005 0.000 0.292 207 G C 1.369 176.318 174.900 0.081 0.000 1.203 207 G CA 1.880 47.029 45.100 0.081 0.000 0.987 207 G HN 1.222 nan 8.290 nan 0.000 0.554 208 V N -0.766 119.211 119.914 0.105 0.000 3.383 208 V HA 0.408 4.525 4.120 -0.005 0.000 0.272 208 V C 2.355 178.655 176.094 0.344 0.000 1.181 208 V CA 1.722 64.115 62.300 0.154 0.000 1.171 208 V CB -0.731 31.183 31.823 0.153 0.000 0.800 208 V HN 2.925 nan 8.190 nan 0.000 0.515 209 G N -0.556 108.388 108.800 0.240 0.000 2.159 209 G HA2 -0.219 3.738 3.960 -0.005 0.000 0.256 209 G HA3 -0.219 3.738 3.960 -0.005 0.000 0.256 209 G C 1.006 175.790 174.900 -0.192 0.000 0.977 209 G CA 0.499 45.714 45.100 0.192 0.000 0.652 209 G HN 1.384 nan 8.290 nan 0.000 0.531 210 A N -0.469 122.234 122.820 -0.195 0.000 1.972 210 A HA 0.134 4.451 4.320 -0.005 0.000 0.219 210 A C 2.447 179.819 177.584 -0.353 0.000 1.169 210 A CA 2.782 54.567 52.037 -0.419 0.000 0.635 210 A CB -0.696 18.217 19.000 -0.145 0.000 0.810 210 A HN 0.769 nan 8.150 nan 0.000 0.446 211 T N -0.847 113.579 114.554 -0.213 0.000 2.639 211 T HA -0.138 4.209 4.350 -0.005 0.000 0.261 211 T C 1.865 176.426 174.700 -0.230 0.000 1.053 211 T CA 1.558 63.545 62.100 -0.188 0.000 1.158 211 T CB -0.723 68.070 68.868 -0.123 0.000 0.863 211 T HN 0.192 nan 8.240 nan 0.000 0.413 212 V N 1.508 121.295 119.914 -0.212 0.000 2.469 212 V HA -0.124 3.993 4.120 -0.005 0.000 0.251 212 V C 2.604 178.555 176.094 -0.239 0.000 1.064 212 V CA 1.858 64.029 62.300 -0.214 0.000 1.066 212 V CB -1.029 30.706 31.823 -0.147 0.000 0.667 212 V HN 0.539 nan 8.190 nan 0.000 0.461 213 A N -0.262 122.343 122.820 -0.359 0.000 1.933 213 A HA -0.049 4.269 4.320 -0.005 0.000 0.218 213 A C 2.420 179.840 177.584 -0.273 0.000 1.175 213 A CA 2.056 53.847 52.037 -0.410 0.000 0.628 213 A CB -0.889 17.487 19.000 -1.040 0.000 0.814 213 A HN 0.788 nan 8.150 nan 0.000 0.444 214 A N -0.085 122.571 122.820 -0.273 0.000 1.898 214 A HA -0.036 4.282 4.320 -0.005 0.000 0.216 214 A C 2.092 179.595 177.584 -0.135 0.000 1.181 214 A CA 1.475 53.403 52.037 -0.183 0.000 0.620 214 A CB -0.563 18.330 19.000 -0.179 0.000 0.819 214 A HN 0.494 nan 8.150 nan 0.000 0.442 215 I N -0.307 120.165 120.570 -0.163 0.000 2.315 215 I HA -0.210 3.958 4.170 -0.005 0.000 0.248 215 I C 2.884 178.995 176.117 -0.010 0.000 1.117 215 I CA 0.914 62.143 61.300 -0.118 0.000 1.404 215 I CB -0.282 37.548 38.000 -0.284 0.000 1.071 215 I HN 0.334 nan 8.210 nan 0.000 0.419 216 A N 0.811 123.596 122.820 -0.058 0.000 1.930 216 A HA -0.082 4.235 4.320 -0.005 0.000 0.217 216 A C 2.516 180.095 177.584 -0.009 0.000 1.175 216 A CA 1.636 53.665 52.037 -0.013 0.000 0.627 216 A CB -0.672 18.301 19.000 -0.045 0.000 0.815 216 A HN 0.411 nan 8.150 nan 0.000 0.443 217 A N -1.787 121.007 122.820 -0.044 0.000 2.015 217 A HA -0.159 4.158 4.320 -0.005 0.000 0.219 217 A C 2.082 179.613 177.584 -0.088 0.000 1.163 217 A CA 1.563 53.568 52.037 -0.054 0.000 0.646 217 A CB -0.740 18.224 19.000 -0.060 0.000 0.806 217 A HN 0.705 nan 8.150 nan 0.000 0.448 218 H N -2.102 116.834 119.070 -0.223 0.000 2.448 218 H HA 0.059 4.612 4.556 -0.005 0.000 0.292 218 H C -0.583 174.422 175.328 -0.540 0.000 1.035 218 H CA 0.939 56.735 56.048 -0.419 0.000 1.349 218 H CB 0.171 29.589 29.762 -0.573 0.000 1.425 218 H HN 0.450 nan 8.280 nan 0.000 0.539 219 Y N 1.841 122.186 120.300 0.076 0.000 2.686 219 Y HA 0.258 4.805 4.550 -0.006 0.000 0.331 219 Y C -1.614 174.282 175.900 -0.006 0.000 0.996 219 Y CA -2.904 55.219 58.100 0.038 0.000 1.293 219 Y CB 1.356 39.853 38.460 0.062 0.000 1.092 219 Y HN 0.114 nan 8.280 nan 0.000 0.524 220 P HA -0.180 nan 4.420 nan 0.000 0.221 220 P C 1.228 178.558 177.300 0.051 0.000 1.145 220 P CA 1.663 64.789 63.100 0.043 0.000 0.795 220 P CB 0.098 31.802 31.700 0.008 0.000 0.775 221 T N -4.125 110.474 114.554 0.074 0.000 3.148 221 T HA 0.113 4.460 4.350 -0.005 0.000 0.253 221 T C 0.787 175.506 174.700 0.033 0.000 1.134 221 T CA -0.133 61.993 62.100 0.044 0.000 1.051 221 T CB -0.570 68.320 68.868 0.037 0.000 0.959 221 T HN -0.172 nan 8.240 nan 0.000 0.525 222 I N 1.550 122.150 120.570 0.051 0.000 2.499 222 I HA 0.460 4.627 4.170 -0.005 0.000 0.296 222 I C -0.100 176.023 176.117 0.009 0.000 0.992 222 I CA -0.853 60.462 61.300 0.025 0.000 1.297 222 I CB 1.472 39.494 38.000 0.037 0.000 1.410 222 I HN -0.142 nan 8.210 nan 0.000 0.507 223 K N 4.056 124.453 120.400 -0.005 0.000 2.414 223 K HA 0.518 4.835 4.320 -0.005 0.000 0.251 223 K C -0.036 176.550 176.600 -0.023 0.000 1.037 223 K CA -0.210 56.070 56.287 -0.011 0.000 0.980 223 K CB 1.083 33.578 32.500 -0.009 0.000 1.280 223 K HN 0.722 nan 8.250 nan 0.000 0.451 224 G N 0.927 109.707 108.800 -0.033 0.000 2.415 224 G HA2 0.461 4.419 3.960 -0.005 0.000 0.269 224 G HA3 0.461 4.419 3.960 -0.005 0.000 0.269 224 G C -0.839 174.034 174.900 -0.044 0.000 1.209 224 G CA -0.397 44.672 45.100 -0.052 0.000 0.835 224 G HN 0.326 nan 8.290 nan 0.000 0.534 225 V N 2.162 122.056 119.914 -0.032 0.000 2.483 225 V HA 0.270 4.388 4.120 -0.005 0.000 0.297 225 V C -0.454 175.662 176.094 0.037 0.000 1.027 225 V CA -1.124 61.176 62.300 -0.000 0.000 0.855 225 V CB 1.763 33.592 31.823 0.011 0.000 0.995 225 V HN 0.773 nan 8.190 nan 0.000 0.424 226 N N 3.580 122.316 118.700 0.061 0.000 2.457 226 N HA 0.461 5.198 4.740 -0.005 0.000 0.250 226 N C -1.366 174.297 175.510 0.255 0.000 0.982 226 N CA -0.262 52.875 53.050 0.145 0.000 0.941 226 N CB 0.766 39.366 38.487 0.190 0.000 1.120 226 N HN 0.526 nan 8.380 nan 0.000 0.505 227 F N 3.379 123.359 119.950 0.050 0.000 2.444 227 F HA 0.558 5.081 4.527 -0.006 0.000 0.342 227 F C -0.261 175.548 175.800 0.014 0.000 1.121 227 F CA -0.434 57.584 58.000 0.030 0.000 0.997 227 F CB 0.930 39.930 39.000 -0.000 0.000 1.130 227 F HN 0.441 nan 8.300 nan 0.000 0.454 228 D N 3.714 123.730 120.400 -0.640 0.000 2.851 228 D HA 0.283 4.920 4.640 -0.005 0.000 0.339 228 D C -1.156 174.803 176.300 -0.569 0.000 1.347 228 D CA -0.446 53.237 54.000 -0.529 0.000 0.888 228 D CB 1.609 42.273 40.800 -0.227 0.000 1.431 228 D HN 0.468 nan 8.370 nan 0.000 0.509 229 L N 1.586 122.581 121.223 -0.380 0.000 2.461 229 L HA 0.133 4.470 4.340 -0.005 0.000 0.272 229 L C -1.324 175.406 176.870 -0.233 0.000 1.197 229 L CA -1.076 53.601 54.840 -0.271 0.000 0.836 229 L CB 0.234 42.187 42.059 -0.177 0.000 1.105 229 L HN 0.339 nan 8.230 nan 0.000 0.477 230 P HA -0.237 nan 4.420 nan 0.000 0.215 230 P C 1.350 178.630 177.300 -0.034 0.000 1.163 230 P CA 1.889 64.959 63.100 -0.050 0.000 0.894 230 P CB -0.032 31.678 31.700 0.017 0.000 0.791 231 H N -1.897 117.152 119.070 -0.036 0.000 2.389 231 H HA -0.051 4.501 4.556 -0.007 0.000 0.299 231 H C 1.540 176.848 175.328 -0.034 0.000 1.081 231 H CA 1.139 57.171 56.048 -0.027 0.000 1.345 231 H CB -1.330 28.426 29.762 -0.010 0.000 1.393 231 H HN -0.110 nan 8.280 nan 0.000 0.520 232 V N 1.122 120.628 119.914 -0.679 0.000 2.343 232 V HA -0.213 3.904 4.120 -0.005 0.000 0.247 232 V C 2.499 178.452 176.094 -0.236 0.000 1.051 232 V CA 1.500 63.536 62.300 -0.439 0.000 1.036 232 V CB -0.446 31.134 31.823 -0.406 0.000 0.654 232 V HN 0.433 nan 8.190 nan 0.000 0.451 233 I N 0.261 120.693 120.570 -0.229 0.000 2.226 233 I HA -0.165 4.003 4.170 -0.005 0.000 0.245 233 I C 2.559 178.530 176.117 -0.243 0.000 1.100 233 I CA 1.595 62.752 61.300 -0.240 0.000 1.374 233 I CB -1.309 36.605 38.000 -0.144 0.000 1.057 233 I HN 0.298 nan 8.210 nan 0.000 0.413 234 S N 0.482 116.102 115.700 -0.133 0.000 2.399 234 S HA -0.184 4.283 4.470 -0.005 0.000 0.231 234 S C 1.712 176.257 174.600 -0.092 0.000 1.022 234 S CA 1.161 59.309 58.200 -0.086 0.000 0.983 234 S CB -0.238 62.949 63.200 -0.022 0.000 0.803 234 S HN 0.530 nan 8.310 nan 0.000 0.480 235 E N 1.063 121.211 120.200 -0.087 0.000 2.435 235 E HA 0.234 4.581 4.350 -0.005 0.000 0.195 235 E C 0.648 177.189 176.600 -0.098 0.000 1.029 235 E CA 0.181 56.544 56.400 -0.062 0.000 0.865 235 E CB 0.048 29.740 29.700 -0.014 0.000 0.833 235 E HN 0.441 nan 8.360 nan 0.000 0.510 236 A N 2.790 125.500 122.820 -0.183 0.000 2.371 236 A HA 0.283 4.601 4.320 -0.005 0.000 0.257 236 A C -2.066 175.388 177.584 -0.216 0.000 1.089 236 A CA -1.227 50.691 52.037 -0.200 0.000 0.794 236 A CB -0.010 18.778 19.000 -0.354 0.000 1.029 236 A HN -0.057 nan 8.150 nan 0.000 0.488 237 P HA 0.227 nan 4.420 nan 0.000 0.276 237 P C -0.938 176.064 177.300 -0.497 0.000 1.252 237 P CA -0.419 62.473 63.100 -0.345 0.000 0.802 237 P CB 0.599 32.064 31.700 -0.392 0.000 1.035 238 Q N 0.414 119.979 119.800 -0.392 0.000 2.299 238 Q HA 0.442 4.779 4.340 -0.005 0.000 0.246 238 Q C -0.631 175.044 176.000 -0.542 0.000 0.935 238 Q CA 0.208 55.843 55.803 -0.280 0.000 0.887 238 Q CB 0.325 28.999 28.738 -0.106 0.000 1.223 238 Q HN 0.380 nan 8.270 nan 0.000 0.439 239 F N 0.777 120.738 119.950 0.018 0.000 2.576 239 F HA 0.419 4.952 4.527 0.011 0.000 0.313 239 F C -1.950 173.825 175.800 -0.041 0.000 1.078 239 F CA -2.497 55.492 58.000 -0.018 0.000 0.921 239 F CB 1.329 40.305 39.000 -0.039 0.000 1.232 239 F HN 0.285 nan 8.300 nan 0.000 0.459 240 P HA 0.294 nan 4.420 nan 0.000 0.271 240 P C 0.513 177.845 177.300 0.052 0.000 1.220 240 P CA 0.472 63.618 63.100 0.077 0.000 0.768 240 P CB 0.734 32.468 31.700 0.058 0.000 0.848 241 G N 1.445 110.260 108.800 0.025 0.000 2.162 241 G HA2 -0.190 3.768 3.960 -0.005 0.000 0.260 241 G HA3 -0.190 3.768 3.960 -0.005 0.000 0.260 241 G C -0.012 174.882 174.900 -0.010 0.000 0.976 241 G CA -0.103 45.000 45.100 0.006 0.000 0.655 241 G HN 0.524 nan 8.290 nan 0.000 0.533 242 V N 0.712 120.622 119.914 -0.008 0.000 2.555 242 V HA 0.735 4.852 4.120 -0.005 0.000 0.302 242 V C 0.173 176.199 176.094 -0.113 0.000 1.038 242 V CA -0.190 62.071 62.300 -0.065 0.000 0.887 242 V CB 2.045 33.835 31.823 -0.055 0.000 0.991 242 V HN 0.248 nan 8.190 nan 0.000 0.434 243 T N 3.979 118.463 114.554 -0.117 0.000 2.791 243 T HA 0.441 4.788 4.350 -0.005 0.000 0.288 243 T C -0.482 174.176 174.700 -0.070 0.000 0.999 243 T CA -0.413 61.644 62.100 -0.072 0.000 0.952 243 T CB 0.258 69.121 68.868 -0.009 0.000 0.938 243 T HN 0.587 nan 8.240 nan 0.000 0.444 244 H N 1.726 120.841 119.070 0.074 0.000 2.582 244 H HA 0.536 5.086 4.556 -0.010 0.000 0.345 244 H C -0.355 175.024 175.328 0.085 0.000 1.104 244 H CA -0.259 55.836 56.048 0.078 0.000 1.390 244 H CB 1.260 31.055 29.762 0.054 0.000 1.461 244 H HN 0.270 nan 8.280 nan 0.000 0.551 245 V N 2.021 122.089 119.914 0.257 0.000 2.668 245 V HA 0.387 4.505 4.120 -0.005 0.000 0.304 245 V C 0.443 176.656 176.094 0.199 0.000 1.071 245 V CA -0.989 61.461 62.300 0.249 0.000 0.894 245 V CB 2.159 34.172 31.823 0.317 0.000 1.008 245 V HN 0.940 nan 8.190 nan 0.000 0.425 246 G N 1.597 110.458 108.800 0.102 0.000 2.389 246 G HA2 0.837 4.795 3.960 -0.005 0.000 0.328 246 G HA3 0.837 4.795 3.960 -0.005 0.000 0.328 246 G C 0.010 174.913 174.900 0.004 0.000 1.133 246 G CA 0.136 45.195 45.100 -0.069 0.000 0.891 246 G HN 1.292 nan 8.290 nan 0.000 0.485 247 G N -0.074 108.594 108.800 -0.221 0.000 2.435 247 G HA2 0.425 4.382 3.960 -0.005 0.000 0.228 247 G HA3 0.425 4.382 3.960 -0.005 0.000 0.228 247 G C -2.049 172.808 174.900 -0.072 0.000 1.198 247 G CA -0.289 44.830 45.100 0.031 0.000 0.948 247 G HN 0.709 nan 8.290 nan 0.000 0.487 248 D N 0.516 121.007 120.400 0.151 0.000 2.476 248 D HA 0.302 4.939 4.640 -0.005 0.000 0.251 248 D C 1.681 178.079 176.300 0.164 0.000 1.291 248 D CA -0.511 53.544 54.000 0.091 0.000 0.939 248 D CB 1.211 42.082 40.800 0.118 0.000 1.221 248 D HN 0.556 nan 8.370 nan 0.000 0.567 249 M N 1.167 120.798 119.600 0.050 0.000 2.346 249 M HA -0.048 4.430 4.480 -0.005 0.000 0.263 249 M C 0.351 176.482 176.300 -0.281 0.000 1.064 249 M CA 1.261 56.543 55.300 -0.029 0.000 1.083 249 M CB -0.403 32.077 32.600 -0.200 0.000 1.399 249 M HN 0.108 nan 8.290 nan 0.000 0.435 250 F N 1.506 121.445 119.950 -0.018 0.000 2.456 250 F HA 0.117 4.642 4.527 -0.004 0.000 0.298 250 F C 2.216 178.000 175.800 -0.025 0.000 1.104 250 F CA 0.931 58.889 58.000 -0.069 0.000 1.435 250 F CB -0.334 38.580 39.000 -0.144 0.000 1.078 250 F HN 0.148 nan 8.300 nan 0.000 0.546 251 K N 0.118 120.600 120.400 0.136 0.000 2.099 251 K HA 0.064 4.381 4.320 -0.005 0.000 0.203 251 K C 0.264 176.897 176.600 0.057 0.000 1.047 251 K CA 1.033 57.377 56.287 0.095 0.000 0.963 251 K CB 0.214 32.772 32.500 0.096 0.000 0.759 251 K HN 0.331 nan 8.250 nan 0.000 0.451 252 E N -0.593 119.632 120.200 0.042 0.000 2.389 252 E HA 0.236 4.583 4.350 -0.005 0.000 0.281 252 E C -1.284 175.250 176.600 -0.110 0.000 1.111 252 E CA -0.971 55.417 56.400 -0.020 0.000 0.869 252 E CB 1.121 30.810 29.700 -0.019 0.000 1.259 252 E HN -0.082 nan 8.360 nan 0.000 0.434 253 V N -2.120 117.652 119.914 -0.236 0.000 3.001 253 V HA 0.749 4.866 4.120 -0.005 0.000 0.314 253 V C -2.688 173.107 176.094 -0.498 0.000 1.099 253 V CA -2.345 59.608 62.300 -0.579 0.000 0.989 253 V CB 1.075 32.658 31.823 -0.400 0.000 1.040 253 V HN 0.656 nan 8.190 nan 0.000 0.434 254 P HA 0.221 nan 4.420 nan 0.000 0.269 254 P C -0.149 177.030 177.300 -0.200 0.000 1.209 254 P CA 0.341 63.232 63.100 -0.348 0.000 0.776 254 P CB 0.568 32.076 31.700 -0.320 0.000 0.876 255 S N 0.979 116.605 115.700 -0.122 0.000 2.580 255 S HA 0.635 5.103 4.470 -0.005 0.000 0.274 255 S C 0.181 174.746 174.600 -0.058 0.000 1.329 255 S CA 0.408 58.562 58.200 -0.077 0.000 1.036 255 S CB -0.314 62.853 63.200 -0.055 0.000 0.919 255 S HN 0.652 nan 8.310 nan 0.000 0.515 256 G N 1.863 110.640 108.800 -0.038 0.000 2.550 256 G HA2 0.333 4.291 3.960 -0.005 0.000 0.293 256 G HA3 0.333 4.291 3.960 -0.005 0.000 0.293 256 G C -0.673 174.225 174.900 -0.004 0.000 1.402 256 G CA -0.541 44.547 45.100 -0.021 0.000 0.784 256 G HN 0.566 nan 8.290 nan 0.000 0.482 257 D N -0.552 119.853 120.400 0.008 0.000 2.271 257 D HA 0.139 4.776 4.640 -0.005 0.000 0.206 257 D C 0.454 176.780 176.300 0.044 0.000 0.967 257 D CA 1.266 55.278 54.000 0.021 0.000 0.867 257 D CB 0.677 41.487 40.800 0.017 0.000 0.960 257 D HN 0.247 nan 8.370 nan 0.000 0.509 258 T N 0.499 115.085 114.554 0.054 0.000 2.956 258 T HA 0.483 4.831 4.350 -0.005 0.000 0.312 258 T C -0.446 174.299 174.700 0.075 0.000 1.151 258 T CA -0.510 61.642 62.100 0.088 0.000 1.024 258 T CB 2.363 71.321 68.868 0.149 0.000 1.140 258 T HN -0.175 nan 8.240 nan 0.000 0.473 259 I N 3.004 123.618 120.570 0.073 0.000 2.433 259 I HA 0.534 4.701 4.170 -0.005 0.000 0.292 259 I C -1.049 175.097 176.117 0.050 0.000 1.001 259 I CA -1.028 60.300 61.300 0.047 0.000 1.119 259 I CB 1.825 39.848 38.000 0.038 0.000 1.289 259 I HN 0.330 nan 8.210 nan 0.000 0.438 260 L N 7.769 129.018 121.223 0.044 0.000 2.322 260 L HA 0.627 4.964 4.340 -0.005 0.000 0.281 260 L C -1.059 175.818 176.870 0.012 0.000 1.014 260 L CA -0.146 54.717 54.840 0.038 0.000 0.815 260 L CB 1.392 43.472 42.059 0.035 0.000 1.247 260 L HN 0.538 nan 8.230 nan 0.000 0.421 261 M N 5.832 125.422 119.600 -0.018 0.000 2.090 261 M HA 0.359 4.836 4.480 -0.005 0.000 0.277 261 M C -1.047 175.251 176.300 -0.004 0.000 0.935 261 M CA -0.474 54.832 55.300 0.010 0.000 0.966 261 M CB 1.728 34.336 32.600 0.012 0.000 1.635 261 M HN 0.543 nan 8.290 nan 0.000 0.446 262 K N 2.987 123.406 120.400 0.032 0.000 2.265 262 K HA 0.220 4.538 4.320 -0.005 0.000 0.267 262 K C -0.640 176.064 176.600 0.173 0.000 0.994 262 K CA -0.054 56.239 56.287 0.010 0.000 0.860 262 K CB 0.996 33.468 32.500 -0.047 0.000 1.099 262 K HN 0.668 nan 8.250 nan 0.000 0.448 263 W N 4.389 125.625 121.300 -0.107 0.000 5.121 263 W HA -0.249 4.407 4.660 -0.006 0.000 0.372 263 W C -0.075 176.519 176.519 0.125 0.000 1.394 263 W CA 0.151 57.359 57.345 -0.228 0.000 0.885 263 W CB -1.633 27.750 29.460 -0.128 0.000 2.520 263 W HN 0.590 nan 8.180 nan 0.000 1.455 264 I N -1.136 119.656 120.570 0.369 0.000 2.899 264 I HA -0.105 4.062 4.170 -0.005 0.000 0.257 264 I C 2.439 178.904 176.117 0.580 0.000 1.115 264 I CA 0.642 62.207 61.300 0.441 0.000 1.451 264 I CB -1.325 36.850 38.000 0.291 0.000 1.251 264 I HN -0.101 nan 8.210 nan 0.000 0.456 265 L N 1.052 122.561 121.223 0.477 0.000 2.083 265 L HA -0.230 4.107 4.340 -0.005 0.000 0.209 265 L C 2.627 179.830 176.870 0.555 0.000 1.083 265 L CA 1.799 56.959 54.840 0.533 0.000 0.752 265 L CB -1.073 41.274 42.059 0.480 0.000 0.899 265 L HN 0.513 nan 8.230 nan 0.000 0.433 266 H N -2.040 117.231 119.070 0.335 0.000 2.545 266 H HA -0.097 4.456 4.556 -0.005 0.000 0.282 266 H C 1.183 176.555 175.328 0.073 0.000 1.020 266 H CA 0.693 56.861 56.048 0.201 0.000 1.243 266 H CB -0.086 29.794 29.762 0.197 0.000 1.377 266 H HN 0.259 nan 8.280 nan 0.000 0.581 267 D N -0.004 120.479 120.400 0.138 0.000 2.317 267 D HA 0.004 4.641 4.640 -0.005 0.000 0.211 267 D C -0.299 175.670 176.300 -0.552 0.000 0.966 267 D CA 0.543 54.349 54.000 -0.325 0.000 0.876 267 D CB 0.134 40.762 40.800 -0.287 0.000 0.927 267 D HN 0.446 nan 8.370 nan 0.000 0.519 268 W N 0.357 121.740 121.300 0.138 0.000 2.850 268 W HA 0.368 5.025 4.660 -0.006 0.000 0.349 268 W C 0.555 177.110 176.519 0.059 0.000 1.133 268 W CA -0.988 56.396 57.345 0.066 0.000 1.117 268 W CB 0.333 29.914 29.460 0.202 0.000 1.442 268 W HN -0.373 nan 8.180 nan 0.000 0.575 269 S N 0.088 115.956 115.700 0.280 0.000 2.608 269 S HA 0.045 4.512 4.470 -0.005 0.000 0.261 269 S C 0.657 175.427 174.600 0.285 0.000 1.314 269 S CA -0.041 58.292 58.200 0.221 0.000 0.992 269 S CB 0.804 64.127 63.200 0.206 0.000 0.935 269 S HN 0.507 nan 8.310 nan 0.000 0.564 270 D N 0.541 121.061 120.400 0.200 0.000 2.123 270 D HA -0.137 4.500 4.640 -0.005 0.000 0.196 270 D C 1.916 178.335 176.300 0.198 0.000 0.992 270 D CA 1.713 55.822 54.000 0.181 0.000 0.833 270 D CB -0.481 40.391 40.800 0.120 0.000 0.954 270 D HN 0.703 nan 8.370 nan 0.000 0.455 271 Q N 0.319 120.232 119.800 0.189 0.000 2.061 271 Q HA -0.185 4.152 4.340 -0.005 0.000 0.204 271 Q C 1.883 177.962 176.000 0.133 0.000 0.984 271 Q CA 1.724 57.605 55.803 0.131 0.000 0.846 271 Q CB -0.524 28.265 28.738 0.085 0.000 0.902 271 Q HN 0.441 nan 8.270 nan 0.000 0.421 272 H N -1.476 117.650 119.070 0.094 0.000 2.352 272 H HA -0.094 4.459 4.556 -0.005 0.000 0.299 272 H C 2.168 177.649 175.328 0.256 0.000 1.097 272 H CA 1.681 57.769 56.048 0.066 0.000 1.311 272 H CB -0.519 29.255 29.762 0.020 0.000 1.377 272 H HN 0.340 nan 8.280 nan 0.000 0.504 273 C N 0.184 119.726 119.300 0.403 0.000 2.440 273 C HA -0.047 4.410 4.460 -0.005 0.000 0.278 273 C C 3.021 178.177 174.990 0.275 0.000 1.295 273 C CA 0.760 59.989 59.018 0.351 0.000 1.738 273 C CB -1.101 26.848 27.740 0.348 0.000 1.987 273 C HN 0.699 nan 8.230 nan 0.000 0.492 274 A N 0.395 123.346 122.820 0.220 0.000 1.877 274 A HA -0.180 4.138 4.320 -0.005 0.000 0.216 274 A C 2.211 179.884 177.584 0.149 0.000 1.186 274 A CA 2.549 54.685 52.037 0.165 0.000 0.620 274 A CB -1.164 17.902 19.000 0.111 0.000 0.822 274 A HN 0.541 nan 8.150 nan 0.000 0.443 275 T N 0.112 114.750 114.554 0.140 0.000 2.708 275 T HA -0.141 4.206 4.350 -0.005 0.000 0.266 275 T C 1.851 176.650 174.700 0.164 0.000 1.037 275 T CA 1.566 63.743 62.100 0.130 0.000 1.146 275 T CB -0.384 68.551 68.868 0.111 0.000 0.865 275 T HN 0.318 nan 8.240 nan 0.000 0.435 276 L N 1.066 122.412 121.223 0.206 0.000 1.994 276 L HA 0.076 4.414 4.340 -0.005 0.000 0.208 276 L C 2.175 179.128 176.870 0.139 0.000 1.071 276 L CA 1.595 56.486 54.840 0.085 0.000 0.745 276 L CB -0.903 41.151 42.059 -0.009 0.000 0.892 276 L HN 0.243 nan 8.230 nan 0.000 0.431 277 L N -0.278 121.079 121.223 0.224 0.000 2.127 277 L HA -0.216 4.122 4.340 -0.005 0.000 0.211 277 L C 2.692 179.770 176.870 0.346 0.000 1.089 277 L CA 1.337 56.381 54.840 0.340 0.000 0.757 277 L CB -0.719 41.592 42.059 0.420 0.000 0.899 277 L HN 0.358 nan 8.230 nan 0.000 0.434 278 K N 0.385 120.910 120.400 0.207 0.000 2.057 278 K HA -0.148 4.169 4.320 -0.005 0.000 0.206 278 K C 1.730 178.418 176.600 0.147 0.000 1.050 278 K CA 1.242 57.606 56.287 0.127 0.000 0.935 278 K CB -0.074 32.459 32.500 0.055 0.000 0.715 278 K HN 0.312 nan 8.250 nan 0.000 0.439 279 N N 0.745 119.517 118.700 0.120 0.000 2.244 279 N HA -0.121 4.616 4.740 -0.005 0.000 0.183 279 N C 1.948 177.513 175.510 0.092 0.000 1.016 279 N CA 0.946 54.043 53.050 0.078 0.000 0.866 279 N CB -0.619 37.888 38.487 0.033 0.000 0.980 279 N HN 0.208 nan 8.380 nan 0.000 0.430 280 C N -0.112 119.282 119.300 0.157 0.000 2.476 280 C HA -0.069 4.389 4.460 -0.005 0.000 0.278 280 C C 2.479 177.616 174.990 0.244 0.000 1.274 280 C CA -0.072 59.058 59.018 0.187 0.000 1.713 280 C CB -1.252 26.643 27.740 0.258 0.000 2.039 280 C HN 0.465 nan 8.230 nan 0.000 0.484 281 Y N 2.264 122.665 120.300 0.167 0.000 2.165 281 Y HA -0.228 4.319 4.550 -0.005 0.000 0.286 281 Y C 2.073 177.942 175.900 -0.052 0.000 1.155 281 Y CA 2.134 60.209 58.100 -0.042 0.000 1.164 281 Y CB -0.311 37.962 38.460 -0.311 0.000 0.978 281 Y HN 0.365 nan 8.280 nan 0.000 0.513 282 D N -0.186 120.314 120.400 0.166 0.000 2.224 282 D HA -0.063 4.574 4.640 -0.005 0.000 0.205 282 D C 1.988 178.282 176.300 -0.011 0.000 0.965 282 D CA 1.206 55.250 54.000 0.073 0.000 0.852 282 D CB -0.393 40.459 40.800 0.086 0.000 0.947 282 D HN 0.458 nan 8.370 nan 0.000 0.494 283 A N 0.047 122.862 122.820 -0.008 0.000 2.238 283 A HA 0.147 4.464 4.320 -0.005 0.000 0.208 283 A C 0.975 178.533 177.584 -0.044 0.000 1.177 283 A CA 0.117 52.133 52.037 -0.036 0.000 0.804 283 A CB -0.133 18.834 19.000 -0.054 0.000 0.823 283 A HN 0.121 nan 8.150 nan 0.000 0.482 284 L N 0.855 122.039 121.223 -0.064 0.000 2.344 284 L HA 0.391 4.728 4.340 -0.005 0.000 0.272 284 L C -2.044 174.752 176.870 -0.124 0.000 1.035 284 L CA -2.436 52.361 54.840 -0.072 0.000 0.807 284 L CB 1.712 43.745 42.059 -0.042 0.000 1.237 284 L HN 0.060 nan 8.230 nan 0.000 0.442 285 P HA 0.102 nan 4.420 nan 0.000 0.279 285 P C 0.141 177.373 177.300 -0.114 0.000 1.282 285 P CA -0.386 62.675 63.100 -0.065 0.000 0.788 285 P CB 0.839 32.537 31.700 -0.002 0.000 1.139 286 A N 0.385 123.150 122.820 -0.092 0.000 1.958 286 A HA -0.219 4.098 4.320 -0.005 0.000 0.221 286 A C 1.246 178.614 177.584 -0.359 0.000 1.178 286 A CA 1.931 53.840 52.037 -0.213 0.000 0.642 286 A CB -1.694 17.214 19.000 -0.154 0.000 0.816 286 A HN 0.697 nan 8.150 nan 0.000 0.453 287 H N -1.318 117.729 119.070 -0.038 0.000 2.486 287 H HA 0.427 4.980 4.556 -0.005 0.000 0.284 287 H C 1.083 176.416 175.328 0.009 0.000 1.103 287 H CA -0.085 55.959 56.048 -0.007 0.000 1.089 287 H CB -0.008 29.753 29.762 -0.002 0.000 1.603 287 H HN 0.456 nan 8.280 nan 0.000 0.557 288 G N 0.877 109.711 108.800 0.058 0.000 2.599 288 G HA2 0.425 4.382 3.960 -0.005 0.000 0.264 288 G HA3 0.425 4.382 3.960 -0.005 0.000 0.264 288 G C -0.310 174.666 174.900 0.126 0.000 1.200 288 G CA -0.653 44.489 45.100 0.069 0.000 0.896 288 G HN 0.385 nan 8.290 nan 0.000 0.536 289 K N -1.957 118.524 120.400 0.135 0.000 2.533 289 K HA 0.651 4.968 4.320 -0.005 0.000 0.272 289 K C -1.868 174.785 176.600 0.089 0.000 0.985 289 K CA -0.949 55.433 56.287 0.158 0.000 0.876 289 K CB 2.013 34.579 32.500 0.111 0.000 1.452 289 K HN 0.278 nan 8.250 nan 0.000 0.439 290 V N 1.581 121.476 119.914 -0.033 0.000 2.459 290 V HA 0.392 4.509 4.120 -0.005 0.000 0.295 290 V C -0.913 175.043 176.094 -0.230 0.000 1.029 290 V CA -0.755 61.458 62.300 -0.144 0.000 0.874 290 V CB 1.702 33.338 31.823 -0.311 0.000 0.985 290 V HN 0.563 nan 8.190 nan 0.000 0.438 291 V N 6.668 126.479 119.914 -0.171 0.000 2.378 291 V HA 0.497 4.614 4.120 -0.005 0.000 0.288 291 V C -0.202 175.729 176.094 -0.272 0.000 1.016 291 V CA -0.460 61.705 62.300 -0.225 0.000 0.840 291 V CB 1.505 33.268 31.823 -0.099 0.000 0.994 291 V HN 0.621 nan 8.190 nan 0.000 0.431 292 L N 4.714 125.685 121.223 -0.419 0.000 2.344 292 L HA 0.727 5.064 4.340 -0.005 0.000 0.272 292 L C -0.586 176.095 176.870 -0.314 0.000 1.035 292 L CA -0.934 53.679 54.840 -0.377 0.000 0.807 292 L CB 2.023 43.742 42.059 -0.566 0.000 1.237 292 L HN 0.327 nan 8.230 nan 0.000 0.442 293 V N 2.138 121.912 119.914 -0.233 0.000 2.398 293 V HA 0.437 4.555 4.120 -0.005 0.000 0.282 293 V C -0.379 175.590 176.094 -0.208 0.000 1.014 293 V CA -0.505 61.660 62.300 -0.225 0.000 0.838 293 V CB 1.118 32.811 31.823 -0.217 0.000 1.018 293 V HN 0.724 nan 8.190 nan 0.000 0.432 294 Q N 1.786 121.498 119.800 -0.146 0.000 2.565 294 Q HA 0.539 4.876 4.340 -0.005 0.000 0.294 294 Q C -1.079 175.004 176.000 0.139 0.000 1.005 294 Q CA -0.551 55.243 55.803 -0.016 0.000 0.771 294 Q CB 2.644 31.391 28.738 0.016 0.000 1.486 294 Q HN 0.640 nan 8.270 nan 0.000 0.422 295 C N 0.733 120.193 119.300 0.266 0.000 2.422 295 C HA 0.675 5.132 4.460 -0.005 0.000 0.364 295 C C 0.389 175.548 174.990 0.281 0.000 1.251 295 C CA -0.360 58.858 59.018 0.333 0.000 2.441 295 C CB -0.068 27.864 27.740 0.320 0.000 2.393 295 C HN 0.546 nan 8.230 nan 0.000 0.606 296 I N 1.655 122.329 120.570 0.173 0.000 2.499 296 I HA 0.258 4.425 4.170 -0.005 0.000 0.288 296 I C -0.542 175.564 176.117 -0.018 0.000 1.048 296 I CA -0.323 60.993 61.300 0.028 0.000 1.062 296 I CB 1.150 38.934 38.000 -0.360 0.000 1.238 296 I HN 0.460 nan 8.210 nan 0.000 0.426 297 L N 8.181 129.336 121.223 -0.112 0.000 2.584 297 L HA 0.127 4.465 4.340 -0.005 0.000 0.272 297 L C -1.906 174.966 176.870 0.004 0.000 1.195 297 L CA -1.217 53.485 54.840 -0.231 0.000 0.920 297 L CB -0.019 41.478 42.059 -0.937 0.000 1.173 297 L HN 0.276 nan 8.230 nan 0.000 0.489 298 P HA 0.113 nan 4.420 nan 0.000 0.280 298 P C -0.585 176.913 177.300 0.330 0.000 1.244 298 P CA -0.352 62.855 63.100 0.178 0.000 0.784 298 P CB 1.506 33.269 31.700 0.105 0.000 0.913 299 V N 4.538 124.607 119.914 0.257 0.000 2.488 299 V HA 0.082 4.200 4.120 -0.005 0.000 0.277 299 V C 1.350 177.528 176.094 0.139 0.000 1.046 299 V CA -0.146 62.268 62.300 0.191 0.000 0.986 299 V CB -0.486 31.383 31.823 0.076 0.000 0.989 299 V HN 0.867 nan 8.190 nan 0.000 0.475 300 N N 3.348 122.125 118.700 0.129 0.000 2.669 300 N HA -0.128 4.609 4.740 -0.005 0.000 0.266 300 N C -1.949 173.629 175.510 0.113 0.000 1.024 300 N CA -0.238 52.873 53.050 0.101 0.000 0.766 300 N CB 0.052 38.572 38.487 0.056 0.000 0.898 300 N HN 0.634 nan 8.380 nan 0.000 0.548 301 P HA 0.244 nan 4.420 nan 0.000 0.281 301 P C -0.549 176.825 177.300 0.123 0.000 1.281 301 P CA -0.195 62.990 63.100 0.142 0.000 0.811 301 P CB 1.022 32.837 31.700 0.191 0.000 1.154 302 E N -0.712 119.544 120.200 0.093 0.000 2.239 302 E HA 0.537 4.884 4.350 -0.005 0.000 0.261 302 E C -0.479 176.177 176.600 0.092 0.000 1.016 302 E CA -1.098 55.349 56.400 0.078 0.000 0.882 302 E CB 1.445 31.174 29.700 0.048 0.000 1.190 302 E HN 0.504 nan 8.360 nan 0.000 0.415 303 A N 2.376 125.247 122.820 0.085 0.000 2.347 303 A HA 0.387 4.704 4.320 -0.005 0.000 0.287 303 A C -0.436 177.183 177.584 0.058 0.000 1.199 303 A CA -0.235 51.859 52.037 0.094 0.000 0.851 303 A CB -0.612 18.442 19.000 0.090 0.000 1.118 303 A HN 0.677 nan 8.150 nan 0.000 0.525 304 N N 1.340 120.068 118.700 0.045 0.000 3.046 304 N HA 0.429 5.167 4.740 -0.005 0.000 0.243 304 N C -3.007 172.495 175.510 -0.015 0.000 1.452 304 N CA -1.427 51.632 53.050 0.015 0.000 0.882 304 N CB 0.691 39.178 38.487 -0.001 0.000 1.425 304 N HN -0.012 nan 8.380 nan 0.000 0.517 305 P HA -0.167 nan 4.420 nan 0.000 0.218 305 P C 1.000 178.237 177.300 -0.106 0.000 1.146 305 P CA 1.419 64.485 63.100 -0.056 0.000 0.813 305 P CB 0.210 31.891 31.700 -0.031 0.000 0.778 306 S N -0.526 115.117 115.700 -0.095 0.000 2.338 306 S HA -0.135 4.333 4.470 -0.005 0.000 0.218 306 S C 2.154 176.640 174.600 -0.191 0.000 1.032 306 S CA 1.987 60.121 58.200 -0.111 0.000 0.999 306 S CB -1.040 62.111 63.200 -0.082 0.000 0.905 306 S HN 0.252 nan 8.310 nan 0.000 0.439 307 S N 1.205 116.775 115.700 -0.216 0.000 2.345 307 S HA -0.159 4.308 4.470 -0.005 0.000 0.220 307 S C 2.002 176.183 174.600 -0.698 0.000 1.031 307 S CA 1.267 59.183 58.200 -0.474 0.000 0.996 307 S CB -1.045 62.026 63.200 -0.216 0.000 0.882 307 S HN 0.684 nan 8.310 nan 0.000 0.445 308 Q N 1.381 121.029 119.800 -0.253 0.000 2.112 308 Q HA -0.053 4.284 4.340 -0.005 0.000 0.206 308 Q C 2.482 178.224 176.000 -0.431 0.000 0.987 308 Q CA 1.444 57.176 55.803 -0.117 0.000 0.858 308 Q CB -0.960 27.754 28.738 -0.039 0.000 0.905 308 Q HN 0.764 nan 8.270 nan 0.000 0.420 309 G N 0.342 108.880 108.800 -0.437 0.000 2.440 309 G HA2 -0.251 3.706 3.960 -0.005 0.000 0.218 309 G HA3 -0.251 3.706 3.960 -0.005 0.000 0.218 309 G C 1.506 176.287 174.900 -0.199 0.000 1.154 309 G CA 1.085 45.954 45.100 -0.385 0.000 0.767 309 G HN 0.244 nan 8.290 nan 0.000 0.552 310 V N 0.538 120.297 119.914 -0.258 0.000 2.427 310 V HA -0.086 4.031 4.120 -0.005 0.000 0.248 310 V C 2.518 178.591 176.094 -0.035 0.000 1.051 310 V CA 1.360 63.564 62.300 -0.159 0.000 1.048 310 V CB -0.640 31.015 31.823 -0.281 0.000 0.666 310 V HN 0.293 nan 8.190 nan 0.000 0.456 311 F N 0.026 120.016 119.950 0.067 0.000 2.234 311 F HA -0.062 4.463 4.527 -0.005 0.000 0.299 311 F C 2.325 178.240 175.800 0.192 0.000 1.087 311 F CA 0.975 59.037 58.000 0.104 0.000 1.340 311 F CB -1.373 37.689 39.000 0.104 0.000 1.031 311 F HN 0.301 nan 8.300 nan 0.000 0.500 312 H N -0.757 118.435 119.070 0.204 0.000 2.290 312 H HA -0.129 4.424 4.556 -0.005 0.000 0.298 312 H C 2.305 177.714 175.328 0.134 0.000 1.087 312 H CA 1.507 57.643 56.048 0.147 0.000 1.291 312 H CB -0.190 29.635 29.762 0.106 0.000 1.369 312 H HN 0.054 nan 8.280 nan 0.000 0.492 313 V N 0.878 120.945 119.914 0.255 0.000 2.407 313 V HA -0.225 3.892 4.120 -0.005 0.000 0.248 313 V C 1.953 178.098 176.094 0.084 0.000 1.055 313 V CA 2.009 64.391 62.300 0.137 0.000 1.049 313 V CB -0.418 31.497 31.823 0.154 0.000 0.662 313 V HN 0.444 nan 8.190 nan 0.000 0.455 314 D N -0.410 120.075 120.400 0.141 0.000 2.117 314 D HA -0.184 4.453 4.640 -0.005 0.000 0.197 314 D C 2.122 178.456 176.300 0.056 0.000 0.987 314 D CA 1.282 55.338 54.000 0.094 0.000 0.829 314 D CB -0.057 40.836 40.800 0.154 0.000 0.961 314 D HN 0.152 nan 8.370 nan 0.000 0.460 315 M N 0.009 119.688 119.600 0.130 0.000 2.175 315 M HA -0.029 4.448 4.480 -0.005 0.000 0.264 315 M C 2.293 178.630 176.300 0.061 0.000 1.063 315 M CA 0.860 56.249 55.300 0.149 0.000 1.119 315 M CB -0.752 32.009 32.600 0.269 0.000 1.377 315 M HN 0.227 nan 8.290 nan 0.000 0.415 316 I N -0.286 120.325 120.570 0.069 0.000 2.226 316 I HA -0.327 3.841 4.170 -0.005 0.000 0.245 316 I C 2.348 178.298 176.117 -0.277 0.000 1.100 316 I CA 0.972 62.227 61.300 -0.076 0.000 1.374 316 I CB -0.325 37.715 38.000 0.066 0.000 1.057 316 I HN 0.229 nan 8.210 nan 0.000 0.413 317 M N -0.252 119.211 119.600 -0.228 0.000 2.159 317 M HA -0.184 4.293 4.480 -0.005 0.000 0.263 317 M C 2.385 178.507 176.300 -0.295 0.000 1.063 317 M CA 1.650 56.767 55.300 -0.304 0.000 1.110 317 M CB -1.248 31.175 32.600 -0.294 0.000 1.374 317 M HN 0.258 nan 8.290 nan 0.000 0.411 318 L N 0.732 121.810 121.223 -0.242 0.000 2.056 318 L HA -0.026 4.311 4.340 -0.005 0.000 0.207 318 L C 2.468 179.123 176.870 -0.358 0.000 1.078 318 L CA 2.097 56.801 54.840 -0.227 0.000 0.749 318 L CB -1.061 40.919 42.059 -0.132 0.000 0.901 318 L HN 0.227 nan 8.230 nan 0.000 0.433 319 A N -1.435 121.023 122.820 -0.603 0.000 1.902 319 A HA -0.189 4.128 4.320 -0.005 0.000 0.217 319 A C 2.014 179.146 177.584 -0.754 0.000 1.181 319 A CA 1.905 53.374 52.037 -0.946 0.000 0.623 319 A CB -0.678 17.214 19.000 -1.846 0.000 0.818 319 A HN 0.722 nan 8.150 nan 0.000 0.443 320 H N -1.600 117.246 119.070 -0.374 0.000 2.695 320 H HA 0.181 4.735 4.556 -0.004 0.000 0.267 320 H C -0.078 174.959 175.328 -0.486 0.000 0.973 320 H CA -0.052 55.763 56.048 -0.388 0.000 1.223 320 H CB -0.154 29.314 29.762 -0.491 0.000 1.442 320 H HN 0.350 nan 8.280 nan 0.000 0.478 321 N N 2.531 121.007 118.700 -0.374 0.000 2.489 321 N HA 0.183 4.920 4.740 -0.005 0.000 0.284 321 N C -2.449 172.827 175.510 -0.390 0.000 1.158 321 N CA -1.777 50.981 53.050 -0.488 0.000 0.965 321 N CB 0.798 38.948 38.487 -0.561 0.000 1.195 321 N HN -0.061 nan 8.380 nan 0.000 0.506 322 P HA 0.145 nan 4.420 nan 0.000 0.252 322 P C 0.523 177.690 177.300 -0.222 0.000 1.694 322 P CA 0.360 63.287 63.100 -0.289 0.000 1.163 322 P CB -0.283 31.264 31.700 -0.255 0.000 1.934 323 G N 1.583 110.289 108.800 -0.156 0.000 2.159 323 G HA2 -0.196 3.762 3.960 -0.005 0.000 0.256 323 G HA3 -0.196 3.762 3.960 -0.005 0.000 0.256 323 G C 0.651 175.509 174.900 -0.070 0.000 0.977 323 G CA -0.350 44.705 45.100 -0.074 0.000 0.652 323 G HN 0.743 nan 8.290 nan 0.000 0.531 324 G N 0.007 108.708 108.800 -0.166 0.000 2.559 324 G HA2 0.600 4.558 3.960 -0.005 0.000 0.235 324 G HA3 0.600 4.558 3.960 -0.005 0.000 0.235 324 G C 0.278 175.109 174.900 -0.114 0.000 1.266 324 G CA 0.712 45.715 45.100 -0.162 0.000 0.847 324 G HN 1.545 nan 8.290 nan 0.000 0.583 325 R N 0.072 120.537 120.500 -0.059 0.000 2.753 325 R HA 0.319 4.656 4.340 -0.005 0.000 0.272 325 R C -1.460 174.862 176.300 0.036 0.000 1.034 325 R CA -1.024 55.060 56.100 -0.027 0.000 0.869 325 R CB 0.938 31.230 30.300 -0.012 0.000 1.264 325 R HN 0.358 nan 8.270 nan 0.000 0.481 326 E N 1.697 121.920 120.200 0.039 0.000 2.349 326 E HA 0.406 4.753 4.350 -0.005 0.000 0.265 326 E C -0.474 176.071 176.600 -0.090 0.000 1.064 326 E CA -0.531 55.910 56.400 0.068 0.000 0.886 326 E CB 1.150 30.901 29.700 0.085 0.000 1.036 326 E HN 0.390 nan 8.360 nan 0.000 0.413 327 R N 1.041 121.428 120.500 -0.187 0.000 2.795 327 R HA 0.366 4.703 4.340 -0.005 0.000 0.275 327 R C -0.751 175.366 176.300 -0.306 0.000 0.981 327 R CA -0.836 55.029 56.100 -0.391 0.000 0.917 327 R CB 1.182 30.962 30.300 -0.866 0.000 1.202 327 R HN 0.398 nan 8.270 nan 0.000 0.469 328 Y N 1.131 121.369 120.300 -0.104 0.000 2.336 328 Y HA -0.051 4.496 4.550 -0.004 0.000 0.331 328 Y C 1.886 177.794 175.900 0.014 0.000 1.211 328 Y CA 0.100 58.190 58.100 -0.016 0.000 1.346 328 Y CB 0.736 39.194 38.460 -0.004 0.000 1.271 328 Y HN 0.750 nan 8.280 nan 0.000 0.538 329 E N 2.548 122.878 120.200 0.217 0.000 2.108 329 E HA -0.357 3.990 4.350 -0.005 0.000 0.203 329 E C 1.973 178.700 176.600 0.212 0.000 1.022 329 E CA 2.458 58.988 56.400 0.217 0.000 0.823 329 E CB -0.003 29.722 29.700 0.042 0.000 0.744 329 E HN 0.810 nan 8.360 nan 0.000 0.456 330 R N 0.260 120.846 120.500 0.142 0.000 2.127 330 R HA -0.166 4.172 4.340 -0.005 0.000 0.238 330 R C 1.965 178.322 176.300 0.095 0.000 1.134 330 R CA 1.844 58.001 56.100 0.096 0.000 0.975 330 R CB -0.465 29.864 30.300 0.048 0.000 0.865 330 R HN 0.284 nan 8.270 nan 0.000 0.447 331 E N 0.220 120.471 120.200 0.084 0.000 2.152 331 E HA -0.103 4.244 4.350 -0.005 0.000 0.192 331 E C 1.617 178.243 176.600 0.042 0.000 0.983 331 E CA 0.937 57.350 56.400 0.021 0.000 0.818 331 E CB -0.135 29.538 29.700 -0.046 0.000 0.758 331 E HN 0.277 nan 8.360 nan 0.000 0.467 332 F N 1.854 121.893 119.950 0.148 0.000 2.146 332 F HA -0.154 4.370 4.527 -0.005 0.000 0.298 332 F C 2.401 178.275 175.800 0.123 0.000 1.096 332 F CA 1.207 59.346 58.000 0.230 0.000 1.275 332 F CB -0.398 38.766 39.000 0.273 0.000 1.008 332 F HN -0.019 nan 8.300 nan 0.000 0.480 333 Q N -0.285 119.653 119.800 0.229 0.000 2.096 333 Q HA -0.198 4.139 4.340 -0.005 0.000 0.204 333 Q C 2.515 178.498 176.000 -0.028 0.000 0.982 333 Q CA 1.575 57.393 55.803 0.026 0.000 0.850 333 Q CB -0.577 28.189 28.738 0.047 0.000 0.901 333 Q HN 0.428 nan 8.270 nan 0.000 0.422 334 A N 0.936 123.775 122.820 0.030 0.000 1.933 334 A HA -0.137 4.181 4.320 -0.005 0.000 0.218 334 A C 2.086 179.687 177.584 0.028 0.000 1.175 334 A CA 0.996 53.045 52.037 0.020 0.000 0.628 334 A CB -0.587 18.432 19.000 0.032 0.000 0.814 334 A HN 0.267 nan 8.150 nan 0.000 0.444 335 L N -0.934 120.335 121.223 0.076 0.000 2.056 335 L HA -0.178 4.159 4.340 -0.005 0.000 0.207 335 L C 3.120 180.033 176.870 0.071 0.000 1.078 335 L CA 0.966 55.886 54.840 0.134 0.000 0.749 335 L CB -0.599 41.627 42.059 0.278 0.000 0.901 335 L HN 0.451 nan 8.230 nan 0.000 0.433 336 A N 0.185 122.885 122.820 -0.201 0.000 1.845 336 A HA -0.220 4.098 4.320 -0.005 0.000 0.215 336 A C 2.390 179.942 177.584 -0.052 0.000 1.195 336 A CA 1.533 53.274 52.037 -0.492 0.000 0.616 336 A CB -0.567 17.598 19.000 -1.392 0.000 0.832 336 A HN 0.273 nan 8.150 nan 0.000 0.443 337 R N -1.055 119.394 120.500 -0.085 0.000 2.096 337 R HA -0.171 4.166 4.340 -0.005 0.000 0.240 337 R C 2.366 178.652 176.300 -0.024 0.000 1.139 337 R CA 1.406 57.488 56.100 -0.031 0.000 0.952 337 R CB -0.861 29.421 30.300 -0.030 0.000 0.854 337 R HN 0.569 nan 8.270 nan 0.000 0.436 338 G N 0.378 109.176 108.800 -0.004 0.000 2.450 338 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.220 338 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.220 338 G C 1.362 176.242 174.900 -0.032 0.000 1.130 338 G CA 0.808 45.904 45.100 -0.006 0.000 0.760 338 G HN 0.444 nan 8.290 nan 0.000 0.557 339 A N -0.803 122.027 122.820 0.017 0.000 2.208 339 A HA 0.486 4.803 4.320 -0.005 0.000 0.209 339 A C 2.000 179.321 177.584 -0.439 0.000 1.161 339 A CA 1.315 53.319 52.037 -0.054 0.000 0.782 339 A CB -0.224 18.935 19.000 0.267 0.000 0.816 339 A HN 1.548 nan 8.150 nan 0.000 0.477 340 G N -2.055 106.536 108.800 -0.348 0.000 2.231 340 G HA2 -0.188 3.770 3.960 -0.005 0.000 0.206 340 G HA3 -0.188 3.770 3.960 -0.005 0.000 0.206 340 G C 0.046 174.795 174.900 -0.251 0.000 0.996 340 G CA -0.152 44.634 45.100 -0.523 0.000 0.645 340 G HN 0.276 nan 8.290 nan 0.000 0.498 341 F N 1.667 121.640 119.950 0.038 0.000 2.506 341 F HA 0.433 4.957 4.527 -0.005 0.000 0.351 341 F C 1.992 177.793 175.800 0.001 0.000 1.136 341 F CA 1.261 59.319 58.000 0.096 0.000 1.298 341 F CB 1.244 40.264 39.000 0.034 0.000 1.145 341 F HN 0.107 nan 8.300 nan 0.000 0.593 342 T N -1.651 113.026 114.554 0.204 0.000 2.985 342 T HA 0.403 4.750 4.350 -0.005 0.000 0.254 342 T C 0.514 175.265 174.700 0.086 0.000 1.021 342 T CA 0.218 62.378 62.100 0.100 0.000 0.957 342 T CB -0.026 68.886 68.868 0.073 0.000 1.047 342 T HN 0.709 nan 8.240 nan 0.000 0.511 343 G N 0.497 109.369 108.800 0.120 0.000 2.591 343 G HA2 0.613 4.570 3.960 -0.005 0.000 0.306 343 G HA3 0.613 4.570 3.960 -0.005 0.000 0.306 343 G C -1.768 173.188 174.900 0.093 0.000 1.334 343 G CA -0.635 44.521 45.100 0.094 0.000 0.981 343 G HN 0.269 nan 8.290 nan 0.000 0.491 344 V N 1.223 121.185 119.914 0.081 0.000 2.623 344 V HA 0.663 4.780 4.120 -0.005 0.000 0.304 344 V C -0.419 175.745 176.094 0.116 0.000 1.054 344 V CA -0.902 61.474 62.300 0.126 0.000 0.882 344 V CB 1.987 33.859 31.823 0.082 0.000 1.002 344 V HN 0.876 nan 8.190 nan 0.000 0.424 345 K N 2.734 123.210 120.400 0.127 0.000 2.565 345 K HA 0.655 4.972 4.320 -0.005 0.000 0.249 345 K C -1.131 175.530 176.600 0.101 0.000 0.958 345 K CA -0.237 56.113 56.287 0.105 0.000 0.806 345 K CB 1.996 34.555 32.500 0.099 0.000 1.194 345 K HN 0.653 nan 8.250 nan 0.000 0.434 346 S N 2.016 117.789 115.700 0.121 0.000 2.451 346 S HA 0.421 4.889 4.470 -0.005 0.000 0.301 346 S C -0.930 173.872 174.600 0.338 0.000 1.116 346 S CA -0.549 57.758 58.200 0.178 0.000 1.093 346 S CB 1.743 64.994 63.200 0.085 0.000 1.017 346 S HN 0.569 nan 8.310 nan 0.000 0.482 347 T N 3.244 117.993 114.554 0.325 0.000 2.815 347 T HA 0.284 4.631 4.350 -0.005 0.000 0.289 347 T C -0.822 173.929 174.700 0.085 0.000 1.000 347 T CA -0.387 61.853 62.100 0.234 0.000 0.958 347 T CB 0.328 69.273 68.868 0.128 0.000 0.944 347 T HN 0.535 nan 8.240 nan 0.000 0.442 348 Y N 4.905 124.968 120.300 -0.395 0.000 2.610 348 Y HA 0.146 4.694 4.550 -0.004 0.000 0.332 348 Y C 0.438 176.025 175.900 -0.521 0.000 1.201 348 Y CA -0.268 57.152 58.100 -1.132 0.000 1.465 348 Y CB 0.248 37.863 38.460 -1.409 0.000 1.283 348 Y HN 0.525 nan 8.280 nan 0.000 0.563 349 I N 4.700 124.523 120.570 -1.245 0.000 3.341 349 I HA 0.142 4.309 4.170 -0.005 0.000 0.243 349 I C -0.803 174.869 176.117 -0.743 0.000 1.094 349 I CA 0.340 61.195 61.300 -0.741 0.000 1.507 349 I CB -0.608 37.105 38.000 -0.479 0.000 1.441 349 I HN 0.594 nan 8.210 nan 0.000 0.465 350 Y N -0.311 119.325 120.300 -1.106 0.000 2.598 350 Y HA 0.507 5.054 4.550 -0.005 0.000 0.333 350 Y C -0.141 175.483 175.900 -0.460 0.000 1.196 350 Y CA -0.904 56.800 58.100 -0.659 0.000 1.145 350 Y CB 0.895 39.117 38.460 -0.397 0.000 1.349 350 Y HN 0.227 nan 8.280 nan 0.000 0.469 351 A N 4.205 126.649 122.820 -0.628 0.000 2.415 351 A HA -0.269 4.049 4.320 -0.005 0.000 0.292 351 A C 0.833 178.333 177.584 -0.140 0.000 1.452 351 A CA 1.630 53.435 52.037 -0.386 0.000 0.750 351 A CB -1.890 16.875 19.000 -0.392 0.000 1.099 351 A HN 1.380 nan 8.150 nan 0.000 0.391 352 N N -3.856 114.859 118.700 0.025 0.000 2.936 352 N HA -0.220 4.517 4.740 -0.005 0.000 0.236 352 N C 0.207 175.787 175.510 0.117 0.000 0.930 352 N CA 1.972 55.128 53.050 0.176 0.000 0.966 352 N CB -1.775 36.792 38.487 0.134 0.000 1.090 352 N HN 2.045 nan 8.380 nan 0.000 0.592 353 A N -0.256 122.449 122.820 -0.191 0.000 2.320 353 A HA 0.536 4.853 4.320 -0.005 0.000 0.287 353 A C -0.396 176.962 177.584 -0.375 0.000 1.181 353 A CA -0.127 51.778 52.037 -0.220 0.000 0.831 353 A CB 0.247 19.061 19.000 -0.310 0.000 1.102 353 A HN 0.272 nan 8.150 nan 0.000 0.513 354 W N 1.039 122.215 121.300 -0.207 0.000 2.736 354 W HA 0.580 5.237 4.660 -0.005 0.000 0.335 354 W C 0.070 176.421 176.519 -0.280 0.000 1.059 354 W CA -0.286 56.947 57.345 -0.187 0.000 1.226 354 W CB 2.111 31.532 29.460 -0.066 0.000 1.416 354 W HN 0.832 nan 8.180 nan 0.000 0.505 355 A N 4.483 127.256 122.820 -0.078 0.000 2.294 355 A HA 0.691 5.008 4.320 -0.005 0.000 0.316 355 A C -0.782 176.660 177.584 -0.237 0.000 1.359 355 A CA -0.494 51.346 52.037 -0.327 0.000 0.956 355 A CB -0.271 18.327 19.000 -0.670 0.000 1.155 355 A HN 0.604 nan 8.150 nan 0.000 0.544 356 I N 2.397 122.785 120.570 -0.303 0.000 2.330 356 I HA 0.238 4.405 4.170 -0.005 0.000 0.289 356 I C 0.127 176.047 176.117 -0.328 0.000 1.001 356 I CA -0.168 60.962 61.300 -0.284 0.000 1.193 356 I CB 1.500 39.229 38.000 -0.452 0.000 1.345 356 I HN 0.612 nan 8.210 nan 0.000 0.461 357 E N 5.880 126.011 120.200 -0.116 0.000 2.167 357 E HA 0.355 4.702 4.350 -0.005 0.000 0.284 357 E C -1.291 175.426 176.600 0.194 0.000 1.016 357 E CA -0.515 55.864 56.400 -0.034 0.000 0.817 357 E CB 1.387 31.118 29.700 0.053 0.000 1.080 357 E HN 0.267 nan 8.360 nan 0.000 0.397 358 F N 2.089 121.908 119.950 -0.218 0.000 2.388 358 F HA 0.214 4.739 4.527 -0.004 0.000 0.358 358 F C 0.737 176.435 175.800 -0.169 0.000 1.122 358 F CA -1.160 56.636 58.000 -0.341 0.000 1.056 358 F CB 1.267 39.720 39.000 -0.913 0.000 1.155 358 F HN 0.190 nan 8.300 nan 0.000 0.461 359 T N 0.893 115.606 114.554 0.265 0.000 2.918 359 T HA 0.589 4.936 4.350 -0.005 0.000 0.286 359 T C -0.002 174.971 174.700 0.455 0.000 1.026 359 T CA -1.062 61.229 62.100 0.319 0.000 1.031 359 T CB 2.327 71.307 68.868 0.186 0.000 1.046 359 T HN 0.365 nan 8.240 nan 0.000 0.479 360 K N 0.000 120.598 120.400 0.330 0.000 2.780 360 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 360 K CA 0.000 56.388 56.287 0.168 0.000 0.838 360 K CB 0.000 32.456 32.500 -0.073 0.000 1.064 360 K HN 0.000 nan 8.250 nan 0.000 0.543