REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3p9k_1_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 0.001 0.000 1.349 4 T CB 0.000 68.868 68.868 0.001 0.000 0.612 5 A N 2.178 124.999 122.820 0.002 0.000 1.929 5 A HA 0.112 4.428 4.320 -0.006 0.000 0.221 5 A C 2.608 180.193 177.584 0.003 0.000 1.211 5 A CA 3.535 55.574 52.037 0.002 0.000 0.657 5 A CB -1.473 17.528 19.000 0.002 0.000 0.827 5 A HN 1.440 nan 8.150 nan 0.000 0.462 6 A N -1.274 121.548 122.820 0.003 0.000 1.935 6 A HA -0.024 4.292 4.320 -0.006 0.000 0.214 6 A C 1.665 179.251 177.584 0.004 0.000 1.178 6 A CA 1.399 53.438 52.037 0.003 0.000 0.640 6 A CB -0.312 18.690 19.000 0.003 0.000 0.825 6 A HN 0.477 nan 8.150 nan 0.000 0.447 7 D N -0.594 119.808 120.400 0.003 0.000 2.348 7 D HA -0.012 4.624 4.640 -0.006 0.000 0.216 7 D C 1.709 178.010 176.300 0.003 0.000 0.970 7 D CA 0.885 54.886 54.000 0.003 0.000 0.889 7 D CB -0.009 40.792 40.800 0.002 0.000 0.912 7 D HN 0.486 nan 8.370 nan 0.000 0.524 8 M N -0.329 119.273 119.600 0.002 0.000 2.615 8 M HA 0.140 4.616 4.480 -0.006 0.000 0.262 8 M C 2.086 178.388 176.300 0.003 0.000 1.198 8 M CA 0.233 55.534 55.300 0.002 0.000 1.165 8 M CB 0.412 33.013 32.600 0.001 0.000 1.310 8 M HN -0.106 nan 8.290 nan 0.000 0.494 9 A N 0.384 123.206 122.820 0.005 0.000 2.067 9 A HA 0.209 4.525 4.320 -0.006 0.000 0.217 9 A C 2.222 179.811 177.584 0.008 0.000 1.156 9 A CA 1.441 53.482 52.037 0.006 0.000 0.683 9 A CB -0.476 18.528 19.000 0.006 0.000 0.808 9 A HN 0.423 nan 8.150 nan 0.000 0.455 10 A N -0.976 121.848 122.820 0.007 0.000 1.898 10 A HA 0.010 4.326 4.320 -0.006 0.000 0.214 10 A C 2.420 180.010 177.584 0.010 0.000 1.183 10 A CA 1.782 53.824 52.037 0.008 0.000 0.622 10 A CB -0.787 18.217 19.000 0.007 0.000 0.824 10 A HN 0.462 nan 8.150 nan 0.000 0.444 11 S N -0.356 115.349 115.700 0.008 0.000 2.368 11 S HA -0.003 4.463 4.470 -0.006 0.000 0.224 11 S C 2.218 176.823 174.600 0.009 0.000 1.029 11 S CA 1.432 59.637 58.200 0.007 0.000 0.988 11 S CB -0.450 62.753 63.200 0.004 0.000 0.838 11 S HN 0.761 nan 8.310 nan 0.000 0.462 12 A N 1.026 123.851 122.820 0.008 0.000 1.908 12 A HA -0.149 4.168 4.320 -0.006 0.000 0.218 12 A C 1.806 179.402 177.584 0.020 0.000 1.181 12 A CA 2.184 54.227 52.037 0.009 0.000 0.627 12 A CB -1.049 17.955 19.000 0.007 0.000 0.818 12 A HN 0.564 nan 8.150 nan 0.000 0.445 13 D N -0.995 119.417 120.400 0.021 0.000 2.117 13 D HA -0.129 4.507 4.640 -0.006 0.000 0.197 13 D C 1.974 178.294 176.300 0.033 0.000 0.987 13 D CA 1.453 55.469 54.000 0.027 0.000 0.829 13 D CB -0.165 40.647 40.800 0.021 0.000 0.961 13 D HN 0.705 nan 8.370 nan 0.000 0.460 14 E N 0.221 120.437 120.200 0.027 0.000 2.153 14 E HA -0.194 4.152 4.350 -0.006 0.000 0.194 14 E C 0.969 177.593 176.600 0.040 0.000 0.988 14 E CA 1.086 57.503 56.400 0.029 0.000 0.811 14 E CB 0.132 29.844 29.700 0.021 0.000 0.746 14 E HN 0.177 nan 8.360 nan 0.000 0.466 15 D N 0.015 120.437 120.400 0.037 0.000 2.144 15 D HA -0.100 4.536 4.640 -0.006 0.000 0.200 15 D C 1.717 178.069 176.300 0.087 0.000 0.978 15 D CA 1.419 55.444 54.000 0.042 0.000 0.833 15 D CB -0.117 40.691 40.800 0.014 0.000 0.961 15 D HN 0.303 nan 8.370 nan 0.000 0.470 16 A N -0.227 122.648 122.820 0.091 0.000 2.016 16 A HA -0.099 4.217 4.320 -0.006 0.000 0.217 16 A C 2.288 179.960 177.584 0.147 0.000 1.162 16 A CA 0.956 53.084 52.037 0.152 0.000 0.662 16 A CB -0.905 18.162 19.000 0.112 0.000 0.812 16 A HN 0.440 nan 8.150 nan 0.000 0.450 17 C N -0.450 118.904 119.300 0.089 0.000 2.446 17 C HA -0.029 4.427 4.460 -0.006 0.000 0.277 17 C C 2.724 177.754 174.990 0.066 0.000 1.275 17 C CA 1.432 60.486 59.018 0.059 0.000 1.727 17 C CB -1.180 26.584 27.740 0.039 0.000 2.010 17 C HN 0.627 nan 8.230 nan 0.000 0.486 18 M N -0.457 119.196 119.600 0.088 0.000 2.175 18 M HA -0.023 4.453 4.480 -0.006 0.000 0.264 18 M C 2.035 178.424 176.300 0.149 0.000 1.063 18 M CA 1.651 57.007 55.300 0.093 0.000 1.119 18 M CB -0.745 31.905 32.600 0.083 0.000 1.377 18 M HN 0.471 nan 8.290 nan 0.000 0.415 19 F N 1.583 121.540 119.950 0.012 0.000 2.186 19 F HA -0.058 4.465 4.527 -0.007 0.000 0.299 19 F C 2.346 178.157 175.800 0.019 0.000 1.090 19 F CA 1.225 59.236 58.000 0.018 0.000 1.307 19 F CB -0.583 38.427 39.000 0.016 0.000 1.019 19 F HN 0.037 nan 8.300 nan 0.000 0.489 20 A N 0.491 123.259 122.820 -0.086 0.000 1.930 20 A HA -0.091 4.225 4.320 -0.006 0.000 0.217 20 A C 2.375 179.878 177.584 -0.136 0.000 1.175 20 A CA 1.560 53.478 52.037 -0.199 0.000 0.627 20 A CB -1.078 17.872 19.000 -0.083 0.000 0.815 20 A HN 0.473 nan 8.150 nan 0.000 0.443 21 L N -0.891 120.303 121.223 -0.049 0.000 2.056 21 L HA -0.218 4.119 4.340 -0.006 0.000 0.207 21 L C 2.900 179.756 176.870 -0.024 0.000 1.078 21 L CA 1.725 56.550 54.840 -0.026 0.000 0.749 21 L CB -0.432 41.632 42.059 0.008 0.000 0.901 21 L HN 0.606 nan 8.230 nan 0.000 0.433 22 Q N 0.376 120.176 119.800 0.001 0.000 2.124 22 Q HA -0.210 4.126 4.340 -0.006 0.000 0.202 22 Q C 2.300 178.283 176.000 -0.028 0.000 0.977 22 Q CA 1.409 57.237 55.803 0.042 0.000 0.850 22 Q CB 0.009 28.835 28.738 0.145 0.000 0.901 22 Q HN 0.530 nan 8.270 nan 0.000 0.429 23 L N 0.049 121.172 121.223 -0.166 0.000 2.109 23 L HA -0.081 4.255 4.340 -0.006 0.000 0.207 23 L C 2.490 179.278 176.870 -0.136 0.000 1.086 23 L CA 0.820 55.531 54.840 -0.215 0.000 0.760 23 L CB -0.503 41.307 42.059 -0.415 0.000 0.910 23 L HN 0.254 nan 8.230 nan 0.000 0.437 24 A N -0.434 122.320 122.820 -0.111 0.000 2.125 24 A HA -0.118 4.198 4.320 -0.006 0.000 0.219 24 A C 1.795 179.347 177.584 -0.054 0.000 1.156 24 A CA 1.563 53.554 52.037 -0.077 0.000 0.671 24 A CB -0.345 18.619 19.000 -0.060 0.000 0.794 24 A HN 0.484 nan 8.150 nan 0.000 0.459 25 S N -1.018 114.657 115.700 -0.041 0.000 2.835 25 S HA 0.195 4.662 4.470 -0.006 0.000 0.248 25 S C 0.695 175.281 174.600 -0.023 0.000 1.070 25 S CA 0.362 58.547 58.200 -0.024 0.000 1.090 25 S CB -0.319 62.880 63.200 -0.002 0.000 0.978 25 S HN 0.576 nan 8.310 nan 0.000 0.510 26 S N 1.096 116.768 115.700 -0.048 0.000 2.607 26 S HA -0.028 4.439 4.470 -0.006 0.000 0.224 26 S C 1.657 176.201 174.600 -0.092 0.000 0.969 26 S CA 0.412 58.579 58.200 -0.054 0.000 0.927 26 S CB -0.575 62.587 63.200 -0.063 0.000 0.772 26 S HN 0.748 nan 8.310 nan 0.000 0.533 27 S N 0.790 116.440 115.700 -0.084 0.000 2.527 27 S HA 0.084 4.550 4.470 -0.006 0.000 0.222 27 S C 1.585 176.142 174.600 -0.072 0.000 0.985 27 S CA 0.351 58.497 58.200 -0.091 0.000 0.921 27 S CB -0.653 62.504 63.200 -0.071 0.000 0.772 27 S HN 0.318 nan 8.310 nan 0.000 0.529 28 V N 1.832 121.712 119.914 -0.058 0.000 2.287 28 V HA -0.167 3.949 4.120 -0.006 0.000 0.248 28 V C 2.464 178.508 176.094 -0.083 0.000 1.053 28 V CA 1.989 64.262 62.300 -0.044 0.000 1.027 28 V CB -0.844 30.975 31.823 -0.007 0.000 0.646 28 V HN 0.526 nan 8.190 nan 0.000 0.447 29 L N 1.631 122.753 121.223 -0.168 0.000 1.994 29 L HA -0.061 4.275 4.340 -0.006 0.000 0.208 29 L C 0.207 176.983 176.870 -0.157 0.000 1.071 29 L CA 2.543 57.224 54.840 -0.266 0.000 0.745 29 L CB -1.830 39.904 42.059 -0.542 0.000 0.892 29 L HN 0.271 nan 8.230 nan 0.000 0.431 30 P HA -0.166 nan 4.420 nan 0.000 0.217 30 P C 1.711 178.989 177.300 -0.036 0.000 1.150 30 P CA 1.595 64.652 63.100 -0.072 0.000 0.832 30 P CB -0.159 31.493 31.700 -0.080 0.000 0.787 31 M N -0.706 118.872 119.600 -0.036 0.000 2.236 31 M HA -0.018 4.458 4.480 -0.006 0.000 0.266 31 M C 2.094 178.389 176.300 -0.008 0.000 1.070 31 M CA 1.534 56.828 55.300 -0.010 0.000 1.137 31 M CB -2.322 30.275 32.600 -0.005 0.000 1.378 31 M HN -0.083 nan 8.290 nan 0.000 0.426 32 T N 1.628 116.169 114.554 -0.022 0.000 2.777 32 T HA -0.098 4.248 4.350 -0.006 0.000 0.266 32 T C 1.882 176.574 174.700 -0.013 0.000 1.040 32 T CA 1.105 63.195 62.100 -0.016 0.000 1.141 32 T CB -0.354 68.502 68.868 -0.019 0.000 0.868 32 T HN 0.226 nan 8.240 nan 0.000 0.444 33 L N 1.640 122.851 121.223 -0.020 0.000 2.017 33 L HA 0.015 4.351 4.340 -0.006 0.000 0.208 33 L C 2.339 179.216 176.870 0.012 0.000 1.073 33 L CA 1.898 56.736 54.840 -0.004 0.000 0.745 33 L CB -0.621 41.433 42.059 -0.008 0.000 0.894 33 L HN 0.091 nan 8.230 nan 0.000 0.432 34 K N -0.683 119.727 120.400 0.016 0.000 2.032 34 K HA -0.220 4.096 4.320 -0.006 0.000 0.209 34 K C 1.942 178.559 176.600 0.027 0.000 1.048 34 K CA 1.844 58.149 56.287 0.031 0.000 0.927 34 K CB -0.210 32.314 32.500 0.039 0.000 0.712 34 K HN 0.482 nan 8.250 nan 0.000 0.441 35 N N 0.281 118.992 118.700 0.019 0.000 2.244 35 N HA -0.116 4.620 4.740 -0.006 0.000 0.183 35 N C 1.691 177.207 175.510 0.009 0.000 1.016 35 N CA 1.130 54.190 53.050 0.016 0.000 0.866 35 N CB -0.078 38.416 38.487 0.011 0.000 0.980 35 N HN 0.300 nan 8.380 nan 0.000 0.430 36 A N 1.188 124.010 122.820 0.003 0.000 1.969 36 A HA -0.022 4.295 4.320 -0.006 0.000 0.218 36 A C 2.256 179.844 177.584 0.006 0.000 1.169 36 A CA 0.668 52.703 52.037 -0.004 0.000 0.635 36 A CB -0.381 18.612 19.000 -0.011 0.000 0.810 36 A HN 0.149 nan 8.150 nan 0.000 0.445 37 I N -0.516 120.064 120.570 0.017 0.000 2.193 37 I HA -0.222 3.945 4.170 -0.006 0.000 0.240 37 I C 2.446 178.577 176.117 0.023 0.000 1.084 37 I CA 1.438 62.753 61.300 0.025 0.000 1.365 37 I CB -0.436 37.585 38.000 0.035 0.000 1.064 37 I HN 0.403 nan 8.210 nan 0.000 0.410 38 E N 0.712 120.927 120.200 0.025 0.000 2.160 38 E HA -0.220 4.126 4.350 -0.006 0.000 0.195 38 E C 2.172 178.783 176.600 0.019 0.000 0.991 38 E CA 1.142 57.557 56.400 0.026 0.000 0.810 38 E CB -0.112 29.606 29.700 0.030 0.000 0.742 38 E HN 0.483 nan 8.360 nan 0.000 0.466 39 L N -0.579 120.652 121.223 0.013 0.000 2.478 39 L HA 0.057 4.393 4.340 -0.006 0.000 0.223 39 L C 1.437 178.311 176.870 0.007 0.000 1.140 39 L CA 0.498 55.343 54.840 0.008 0.000 0.842 39 L CB 0.020 42.079 42.059 0.001 0.000 0.953 39 L HN 0.311 nan 8.230 nan 0.000 0.452 40 G N -0.434 108.371 108.800 0.009 0.000 2.137 40 G HA2 -0.278 3.678 3.960 -0.006 0.000 0.237 40 G HA3 -0.278 3.678 3.960 -0.006 0.000 0.237 40 G C 0.836 175.738 174.900 0.004 0.000 1.002 40 G CA 0.349 45.454 45.100 0.008 0.000 0.702 40 G HN 0.279 nan 8.290 nan 0.000 0.515 41 L N -0.511 120.711 121.223 -0.003 0.000 2.046 41 L HA -0.049 4.287 4.340 -0.006 0.000 0.208 41 L C 3.053 179.921 176.870 -0.004 0.000 1.077 41 L CA 1.734 56.567 54.840 -0.012 0.000 0.747 41 L CB -0.525 41.515 42.059 -0.032 0.000 0.896 41 L HN 0.379 nan 8.230 nan 0.000 0.432 42 L N -0.556 120.669 121.223 0.003 0.000 2.093 42 L HA -0.181 4.155 4.340 -0.006 0.000 0.208 42 L C 2.485 179.362 176.870 0.010 0.000 1.085 42 L CA 1.244 56.091 54.840 0.012 0.000 0.755 42 L CB -0.626 41.445 42.059 0.020 0.000 0.904 42 L HN 0.314 nan 8.230 nan 0.000 0.435 43 E N 0.542 120.747 120.200 0.009 0.000 2.110 43 E HA -0.208 4.138 4.350 -0.006 0.000 0.193 43 E C 2.298 178.901 176.600 0.006 0.000 0.988 43 E CA 1.151 57.554 56.400 0.006 0.000 0.804 43 E CB -0.096 29.608 29.700 0.006 0.000 0.745 43 E HN 0.496 nan 8.360 nan 0.000 0.458 44 I N 1.023 121.598 120.570 0.008 0.000 2.179 44 I HA -0.293 3.873 4.170 -0.006 0.000 0.242 44 I C 2.369 178.495 176.117 0.016 0.000 1.088 44 I CA 1.071 62.378 61.300 0.011 0.000 1.357 44 I CB -0.244 37.762 38.000 0.010 0.000 1.051 44 I HN 0.127 nan 8.210 nan 0.000 0.409 45 L N -0.143 121.092 121.223 0.020 0.000 2.046 45 L HA -0.183 4.153 4.340 -0.006 0.000 0.208 45 L C 2.578 179.460 176.870 0.021 0.000 1.077 45 L CA 0.963 55.822 54.840 0.031 0.000 0.747 45 L CB -0.607 41.478 42.059 0.043 0.000 0.896 45 L HN 0.094 nan 8.230 nan 0.000 0.432 46 V N 0.157 120.077 119.914 0.010 0.000 2.515 46 V HA -0.232 3.884 4.120 -0.006 0.000 0.250 46 V C 2.642 178.734 176.094 -0.004 0.000 1.058 46 V CA 1.668 63.967 62.300 -0.003 0.000 1.064 46 V CB -0.633 31.182 31.823 -0.015 0.000 0.675 46 V HN 0.473 nan 8.190 nan 0.000 0.461 47 A N -0.294 122.526 122.820 0.000 0.000 2.119 47 A HA 0.123 4.439 4.320 -0.006 0.000 0.217 47 A C 2.177 179.763 177.584 0.003 0.000 1.153 47 A CA 1.349 53.386 52.037 -0.000 0.000 0.692 47 A CB -0.379 18.623 19.000 0.002 0.000 0.799 47 A HN 0.548 nan 8.150 nan 0.000 0.458 48 A N -1.362 121.463 122.820 0.009 0.000 2.238 48 A HA 0.454 4.770 4.320 -0.006 0.000 0.208 48 A C 1.680 179.269 177.584 0.008 0.000 1.177 48 A CA 1.262 53.306 52.037 0.012 0.000 0.804 48 A CB -1.029 17.984 19.000 0.021 0.000 0.823 48 A HN 1.893 nan 8.150 nan 0.000 0.482 49 G N -0.904 107.898 108.800 0.003 0.000 2.527 49 G HA2 -0.115 3.841 3.960 -0.006 0.000 0.268 49 G HA3 -0.115 3.841 3.960 -0.006 0.000 0.268 49 G C 1.169 176.071 174.900 0.004 0.000 1.175 49 G CA 0.150 45.249 45.100 -0.001 0.000 0.962 49 G HN 1.232 nan 8.290 nan 0.000 0.560 50 G N 0.270 109.072 108.800 0.004 0.000 2.683 50 G HA2 0.327 4.283 3.960 -0.006 0.000 0.213 50 G HA3 0.327 4.283 3.960 -0.006 0.000 0.213 50 G C 0.795 175.701 174.900 0.011 0.000 1.142 50 G CA 1.172 46.276 45.100 0.007 0.000 0.793 50 G HN 0.758 nan 8.290 nan 0.000 0.534 51 K N 1.154 121.560 120.400 0.011 0.000 2.414 51 K HA 0.320 4.636 4.320 -0.006 0.000 0.272 51 K C -0.025 176.588 176.600 0.022 0.000 0.993 51 K CA 0.085 56.380 56.287 0.013 0.000 0.964 51 K CB 0.845 33.352 32.500 0.012 0.000 0.925 51 K HN 0.029 nan 8.250 nan 0.000 0.487 52 S N 1.972 117.684 115.700 0.019 0.000 2.578 52 S HA 0.472 4.938 4.470 -0.006 0.000 0.283 52 S C -0.333 174.291 174.600 0.039 0.000 1.195 52 S CA -0.842 57.376 58.200 0.030 0.000 1.050 52 S CB 0.559 63.760 63.200 0.001 0.000 1.012 52 S HN 0.310 nan 8.310 nan 0.000 0.511 53 L N 1.832 123.099 121.223 0.074 0.000 2.319 53 L HA 0.594 4.930 4.340 -0.006 0.000 0.267 53 L C 0.604 177.546 176.870 0.119 0.000 1.011 53 L CA -0.966 53.922 54.840 0.079 0.000 0.818 53 L CB 2.023 44.127 42.059 0.077 0.000 1.316 53 L HN 0.668 nan 8.230 nan 0.000 0.432 54 T N -2.814 111.798 114.554 0.096 0.000 2.899 54 T HA 0.313 4.659 4.350 -0.006 0.000 0.284 54 T C -2.108 172.678 174.700 0.143 0.000 1.004 54 T CA -1.813 60.358 62.100 0.119 0.000 1.043 54 T CB 1.552 70.461 68.868 0.068 0.000 1.013 54 T HN 0.304 nan 8.240 nan 0.000 0.518 55 P HA -0.077 nan 4.420 nan 0.000 0.216 55 P C 1.582 178.918 177.300 0.059 0.000 1.150 55 P CA 1.127 64.290 63.100 0.105 0.000 0.843 55 P CB -0.237 31.529 31.700 0.111 0.000 0.787 56 T N -0.342 114.247 114.554 0.059 0.000 2.720 56 T HA -0.171 4.176 4.350 -0.006 0.000 0.268 56 T C 1.583 176.304 174.700 0.034 0.000 1.037 56 T CA 1.427 63.551 62.100 0.039 0.000 1.144 56 T CB -0.687 68.203 68.868 0.036 0.000 0.864 56 T HN 0.364 nan 8.240 nan 0.000 0.444 57 E N 0.374 120.598 120.200 0.041 0.000 2.152 57 E HA -0.049 4.297 4.350 -0.006 0.000 0.192 57 E C 2.338 178.957 176.600 0.031 0.000 0.983 57 E CA 0.660 57.081 56.400 0.035 0.000 0.818 57 E CB -0.141 29.582 29.700 0.039 0.000 0.758 57 E HN 0.262 nan 8.360 nan 0.000 0.467 58 V N 1.416 121.352 119.914 0.037 0.000 2.358 58 V HA -0.220 3.896 4.120 -0.006 0.000 0.246 58 V C 2.342 178.443 176.094 0.012 0.000 1.047 58 V CA 1.773 64.087 62.300 0.023 0.000 1.035 58 V CB -0.607 31.224 31.823 0.013 0.000 0.658 58 V HN 0.299 nan 8.190 nan 0.000 0.452 59 A N 0.110 122.937 122.820 0.012 0.000 1.972 59 A HA -0.096 4.220 4.320 -0.006 0.000 0.219 59 A C 2.389 179.979 177.584 0.010 0.000 1.169 59 A CA 1.879 53.922 52.037 0.008 0.000 0.635 59 A CB -0.696 18.311 19.000 0.011 0.000 0.810 59 A HN 0.572 nan 8.150 nan 0.000 0.446 60 A N -0.284 122.544 122.820 0.014 0.000 2.019 60 A HA -0.129 4.188 4.320 -0.006 0.000 0.219 60 A C 1.924 179.515 177.584 0.011 0.000 1.164 60 A CA 1.641 53.686 52.037 0.013 0.000 0.644 60 A CB -0.326 18.683 19.000 0.015 0.000 0.805 60 A HN 0.531 nan 8.150 nan 0.000 0.449 61 K N -0.776 119.631 120.400 0.011 0.000 2.417 61 K HA 0.320 4.636 4.320 -0.006 0.000 0.196 61 K C -0.407 176.197 176.600 0.008 0.000 1.023 61 K CA -0.100 56.193 56.287 0.010 0.000 1.122 61 K CB 0.007 32.513 32.500 0.010 0.000 0.850 61 K HN 0.407 nan 8.250 nan 0.000 0.521 62 L N 1.678 122.905 121.223 0.007 0.000 2.334 62 L HA 0.318 4.654 4.340 -0.006 0.000 0.270 62 L C -2.006 174.869 176.870 0.007 0.000 1.018 62 L CA -2.184 52.660 54.840 0.006 0.000 0.811 62 L CB 1.175 43.236 42.059 0.004 0.000 1.271 62 L HN -0.134 nan 8.230 nan 0.000 0.443 63 P HA 0.068 nan 4.420 nan 0.000 0.220 63 P C -0.224 177.081 177.300 0.008 0.000 1.806 63 P CA -0.097 63.007 63.100 0.008 0.000 0.976 63 P CB 0.042 31.747 31.700 0.008 0.000 1.952 64 S N -0.904 114.800 115.700 0.007 0.000 2.668 64 S HA 0.456 4.922 4.470 -0.006 0.000 0.244 64 S C 1.321 175.925 174.600 0.008 0.000 1.140 64 S CA -0.225 57.979 58.200 0.007 0.000 1.134 64 S CB 0.309 63.513 63.200 0.006 0.000 0.954 64 S HN 0.160 nan 8.310 nan 0.000 0.490 65 A N 1.423 124.248 122.820 0.008 0.000 2.015 65 A HA 0.429 4.746 4.320 -0.006 0.000 0.219 65 A C 2.193 179.781 177.584 0.008 0.000 1.163 65 A CA 1.105 53.146 52.037 0.008 0.000 0.646 65 A CB -0.906 18.099 19.000 0.007 0.000 0.806 65 A HN 1.063 nan 8.150 nan 0.000 0.448 66 A N -0.694 122.131 122.820 0.007 0.000 2.239 66 A HA 0.057 4.373 4.320 -0.006 0.000 0.209 66 A C 0.809 178.398 177.584 0.007 0.000 1.171 66 A CA 0.791 52.832 52.037 0.007 0.000 0.768 66 A CB -0.431 18.573 19.000 0.007 0.000 0.790 66 A HN 0.430 nan 8.150 nan 0.000 0.478 67 N N -0.615 118.089 118.700 0.008 0.000 2.573 67 N HA 0.394 5.130 4.740 -0.006 0.000 0.262 67 N C -2.510 173.005 175.510 0.008 0.000 1.029 67 N CA -2.041 51.014 53.050 0.008 0.000 0.882 67 N CB 1.573 40.065 38.487 0.007 0.000 1.204 67 N HN -0.188 nan 8.380 nan 0.000 0.519 68 P HA -0.025 nan 4.420 nan 0.000 0.220 68 P C 0.100 177.407 177.300 0.011 0.000 1.148 68 P CA 1.092 64.198 63.100 0.010 0.000 0.803 68 P CB 0.389 32.095 31.700 0.009 0.000 0.782 69 E N -0.874 119.332 120.200 0.010 0.000 2.489 69 E HA 0.100 4.446 4.350 -0.006 0.000 0.193 69 E C 1.864 178.470 176.600 0.010 0.000 1.057 69 E CA 0.143 56.549 56.400 0.011 0.000 0.866 69 E CB -0.227 29.479 29.700 0.010 0.000 0.916 69 E HN 0.146 nan 8.360 nan 0.000 0.500 70 A N 2.432 125.257 122.820 0.009 0.000 1.873 70 A HA -0.165 4.152 4.320 -0.006 0.000 0.218 70 A C -0.293 177.295 177.584 0.007 0.000 1.193 70 A CA 1.407 53.448 52.037 0.006 0.000 0.629 70 A CB -1.480 17.523 19.000 0.006 0.000 0.826 70 A HN 0.143 nan 8.150 nan 0.000 0.447 71 P HA -0.188 nan 4.420 nan 0.000 0.215 71 P C 1.030 178.342 177.300 0.020 0.000 1.157 71 P CA 1.746 64.857 63.100 0.018 0.000 0.874 71 P CB -0.127 31.588 31.700 0.024 0.000 0.790 72 D N -1.254 119.159 120.400 0.021 0.000 2.104 72 D HA -0.178 4.458 4.640 -0.006 0.000 0.194 72 D C 1.853 178.162 176.300 0.015 0.000 0.994 72 D CA 1.465 55.479 54.000 0.023 0.000 0.830 72 D CB -0.552 40.261 40.800 0.021 0.000 0.959 72 D HN 0.029 nan 8.370 nan 0.000 0.452 73 M N -0.467 119.137 119.600 0.006 0.000 2.117 73 M HA -0.114 4.362 4.480 -0.006 0.000 0.262 73 M C 2.249 178.537 176.300 -0.019 0.000 1.065 73 M CA 0.741 56.040 55.300 -0.002 0.000 1.114 73 M CB -0.047 32.552 32.600 -0.001 0.000 1.361 73 M HN 0.007 nan 8.290 nan 0.000 0.408 74 V N 0.603 120.501 119.914 -0.026 0.000 2.407 74 V HA -0.277 3.839 4.120 -0.006 0.000 0.248 74 V C 1.926 177.953 176.094 -0.113 0.000 1.055 74 V CA 2.233 64.495 62.300 -0.063 0.000 1.049 74 V CB -0.700 31.093 31.823 -0.049 0.000 0.662 74 V HN 0.467 nan 8.190 nan 0.000 0.455 75 D N 0.108 120.478 120.400 -0.050 0.000 2.117 75 D HA -0.178 4.458 4.640 -0.006 0.000 0.197 75 D C 2.342 178.634 176.300 -0.015 0.000 0.987 75 D CA 1.421 55.412 54.000 -0.015 0.000 0.829 75 D CB -0.102 40.754 40.800 0.093 0.000 0.961 75 D HN 0.338 nan 8.370 nan 0.000 0.460 76 R N -0.372 120.128 120.500 -0.001 0.000 2.115 76 R HA 0.050 4.386 4.340 -0.006 0.000 0.230 76 R C 2.468 178.764 176.300 -0.007 0.000 1.111 76 R CA 0.792 56.901 56.100 0.016 0.000 0.976 76 R CB -0.122 30.189 30.300 0.019 0.000 0.870 76 R HN 0.321 nan 8.270 nan 0.000 0.445 77 I N 0.506 121.047 120.570 -0.048 0.000 2.233 77 I HA -0.239 3.927 4.170 -0.006 0.000 0.243 77 I C 2.090 178.151 176.117 -0.094 0.000 1.093 77 I CA 1.167 62.434 61.300 -0.054 0.000 1.380 77 I CB -0.079 37.884 38.000 -0.062 0.000 1.067 77 I HN 0.126 nan 8.210 nan 0.000 0.413 78 L N 0.196 121.275 121.223 -0.241 0.000 2.093 78 L HA -0.176 4.160 4.340 -0.006 0.000 0.208 78 L C 2.724 179.487 176.870 -0.178 0.000 1.085 78 L CA 1.039 55.630 54.840 -0.416 0.000 0.755 78 L CB -0.562 40.814 42.059 -1.138 0.000 0.904 78 L HN 0.241 nan 8.230 nan 0.000 0.435 79 R N 0.469 120.953 120.500 -0.026 0.000 2.083 79 R HA -0.215 4.121 4.340 -0.006 0.000 0.237 79 R C 2.380 178.778 176.300 0.164 0.000 1.137 79 R CA 1.505 57.745 56.100 0.234 0.000 0.951 79 R CB -0.291 30.124 30.300 0.191 0.000 0.851 79 R HN 0.255 nan 8.270 nan 0.000 0.434 80 L N 1.179 122.469 121.223 0.111 0.000 2.017 80 L HA -0.152 4.184 4.340 -0.006 0.000 0.208 80 L C 2.011 179.009 176.870 0.214 0.000 1.073 80 L CA 1.771 56.702 54.840 0.151 0.000 0.745 80 L CB -0.844 41.284 42.059 0.114 0.000 0.894 80 L HN 0.386 nan 8.230 nan 0.000 0.432 81 L N 0.133 121.440 121.223 0.141 0.000 2.131 81 L HA -0.152 4.185 4.340 -0.006 0.000 0.210 81 L C 2.834 179.824 176.870 0.201 0.000 1.092 81 L CA 1.023 55.958 54.840 0.158 0.000 0.759 81 L CB -0.776 41.325 42.059 0.070 0.000 0.903 81 L HN 0.331 nan 8.230 nan 0.000 0.435 82 A N 0.176 123.112 122.820 0.192 0.000 1.969 82 A HA -0.189 4.127 4.320 -0.006 0.000 0.218 82 A C 2.507 180.171 177.584 0.133 0.000 1.169 82 A CA 1.714 53.867 52.037 0.193 0.000 0.635 82 A CB -0.555 18.608 19.000 0.272 0.000 0.810 82 A HN 0.519 nan 8.150 nan 0.000 0.445 83 S N -1.876 113.894 115.700 0.118 0.000 2.447 83 S HA -0.110 4.356 4.470 -0.006 0.000 0.233 83 S C 1.256 175.773 174.600 -0.138 0.000 1.006 83 S CA 1.037 59.227 58.200 -0.016 0.000 0.957 83 S CB -0.620 62.549 63.200 -0.051 0.000 0.773 83 S HN 0.566 nan 8.310 nan 0.000 0.507 84 Y N 1.941 122.278 120.300 0.062 0.000 2.571 84 Y HA 0.397 4.943 4.550 -0.006 0.000 0.275 84 Y C 0.599 176.536 175.900 0.060 0.000 1.179 84 Y CA -0.815 57.321 58.100 0.060 0.000 1.242 84 Y CB -0.794 37.702 38.460 0.060 0.000 1.126 84 Y HN 0.296 nan 8.280 nan 0.000 0.524 85 N N -1.466 117.325 118.700 0.151 0.000 2.741 85 N HA -0.218 4.518 4.740 -0.006 0.000 0.250 85 N C 0.623 176.212 175.510 0.133 0.000 1.115 85 N CA 0.353 53.475 53.050 0.120 0.000 0.724 85 N CB -1.228 37.315 38.487 0.093 0.000 1.090 85 N HN 0.130 nan 8.380 nan 0.000 0.558 86 V N -0.596 119.409 119.914 0.152 0.000 2.649 86 V HA -0.008 4.108 4.120 -0.006 0.000 0.248 86 V C 1.083 177.242 176.094 0.108 0.000 1.054 86 V CA 1.576 63.951 62.300 0.125 0.000 1.073 86 V CB 0.274 32.165 31.823 0.114 0.000 0.699 86 V HN 0.380 nan 8.190 nan 0.000 0.463 87 V N -2.796 117.192 119.914 0.123 0.000 3.040 87 V HA 0.775 4.891 4.120 -0.006 0.000 0.312 87 V C -0.189 175.990 176.094 0.143 0.000 1.115 87 V CA -0.338 62.040 62.300 0.130 0.000 0.998 87 V CB 1.501 33.414 31.823 0.151 0.000 1.042 87 V HN 0.261 nan 8.190 nan 0.000 0.433 88 T N -0.658 113.970 114.554 0.124 0.000 2.874 88 T HA 0.665 5.011 4.350 -0.006 0.000 0.281 88 T C -0.218 174.533 174.700 0.084 0.000 0.994 88 T CA -0.291 61.859 62.100 0.084 0.000 1.015 88 T CB 1.320 70.218 68.868 0.050 0.000 1.028 88 T HN 1.709 nan 8.240 nan 0.000 0.523 89 C N 2.319 121.616 119.300 -0.006 0.000 2.891 89 C HA 0.665 5.121 4.460 -0.006 0.000 0.342 89 C C -1.433 173.465 174.990 -0.155 0.000 1.126 89 C CA -0.844 58.081 59.018 -0.154 0.000 1.322 89 C CB -0.103 27.562 27.740 -0.125 0.000 1.763 89 C HN 1.002 nan 8.230 nan 0.000 0.491 90 L N 5.781 126.873 121.223 -0.219 0.000 2.341 90 L HA 0.820 5.157 4.340 -0.006 0.000 0.278 90 L C -0.454 176.318 176.870 -0.163 0.000 1.005 90 L CA -0.565 54.190 54.840 -0.142 0.000 0.818 90 L CB 1.919 43.915 42.059 -0.105 0.000 1.259 90 L HN 0.473 nan 8.230 nan 0.000 0.418 91 V N 2.124 121.975 119.914 -0.105 0.000 2.769 91 V HA 0.545 4.661 4.120 -0.006 0.000 0.312 91 V C -0.510 175.552 176.094 -0.054 0.000 1.061 91 V CA -0.668 61.580 62.300 -0.086 0.000 0.931 91 V CB 2.316 34.099 31.823 -0.066 0.000 1.010 91 V HN 0.738 nan 8.190 nan 0.000 0.433 92 E N 1.125 121.299 120.200 -0.044 0.000 2.383 92 E HA 0.401 4.747 4.350 -0.006 0.000 0.275 92 E C -1.312 175.277 176.600 -0.018 0.000 0.918 92 E CA -0.815 55.568 56.400 -0.028 0.000 0.764 92 E CB 2.626 32.310 29.700 -0.026 0.000 1.252 92 E HN 0.584 nan 8.360 nan 0.000 0.449 93 E N 1.074 121.266 120.200 -0.012 0.000 2.167 93 E HA 0.279 4.625 4.350 -0.006 0.000 0.284 93 E C -0.212 176.386 176.600 -0.005 0.000 1.016 93 E CA -0.186 56.210 56.400 -0.007 0.000 0.817 93 E CB 1.510 31.207 29.700 -0.006 0.000 1.080 93 E HN 0.663 nan 8.360 nan 0.000 0.397 94 G N 2.247 111.046 108.800 -0.002 0.000 2.535 94 G HA2 0.064 4.021 3.960 -0.006 0.000 0.282 94 G HA3 0.064 4.021 3.960 -0.006 0.000 0.282 94 G C 0.533 175.434 174.900 0.001 0.000 1.350 94 G CA -0.297 44.803 45.100 0.000 0.000 1.039 94 G HN 0.334 nan 8.290 nan 0.000 0.509 95 K N 0.344 120.745 120.400 0.003 0.000 2.410 95 K HA 0.104 4.420 4.320 -0.006 0.000 0.200 95 K C 0.292 176.895 176.600 0.004 0.000 1.023 95 K CA 0.207 56.495 56.287 0.003 0.000 1.149 95 K CB 0.617 33.119 32.500 0.003 0.000 0.859 95 K HN 0.615 nan 8.250 nan 0.000 0.514 96 D N -1.015 119.388 120.400 0.005 0.000 2.535 96 D HA 0.123 4.759 4.640 -0.006 0.000 0.229 96 D C 0.963 177.267 176.300 0.007 0.000 1.238 96 D CA -0.061 53.943 54.000 0.006 0.000 0.824 96 D CB 0.170 40.974 40.800 0.008 0.000 1.045 96 D HN 0.114 nan 8.370 nan 0.000 0.500 97 G N 0.908 109.711 108.800 0.005 0.000 2.155 97 G HA2 -0.331 3.625 3.960 -0.006 0.000 0.257 97 G HA3 -0.331 3.625 3.960 -0.006 0.000 0.257 97 G C 0.101 175.005 174.900 0.007 0.000 0.983 97 G CA 0.126 45.229 45.100 0.006 0.000 0.676 97 G HN 0.494 nan 8.290 nan 0.000 0.528 98 R N -0.719 119.786 120.500 0.008 0.000 2.670 98 R HA 0.688 5.025 4.340 -0.006 0.000 0.289 98 R C 0.360 176.665 176.300 0.008 0.000 0.965 98 R CA -0.995 55.112 56.100 0.011 0.000 0.899 98 R CB 1.494 31.802 30.300 0.015 0.000 1.173 98 R HN 0.166 nan 8.270 nan 0.000 0.456 99 L N 1.296 122.524 121.223 0.009 0.000 2.439 99 L HA 0.355 4.691 4.340 -0.006 0.000 0.261 99 L C 0.415 177.289 176.870 0.006 0.000 1.153 99 L CA -0.326 54.515 54.840 0.002 0.000 0.808 99 L CB 1.169 43.228 42.059 -0.000 0.000 1.126 99 L HN 0.712 nan 8.230 nan 0.000 0.460 100 S N 1.368 117.064 115.700 -0.007 0.000 2.521 100 S HA 0.725 5.191 4.470 -0.006 0.000 0.295 100 S C -0.629 173.946 174.600 -0.041 0.000 1.098 100 S CA -1.074 57.124 58.200 -0.004 0.000 0.999 100 S CB 2.088 65.287 63.200 -0.002 0.000 1.034 100 S HN 0.594 nan 8.310 nan 0.000 0.483 101 R N 1.053 121.522 120.500 -0.052 0.000 2.832 101 R HA 0.808 5.145 4.340 -0.006 0.000 0.271 101 R C -0.655 175.489 176.300 -0.260 0.000 0.996 101 R CA -0.687 55.282 56.100 -0.218 0.000 0.977 101 R CB 2.136 32.246 30.300 -0.316 0.000 1.168 101 R HN 0.897 nan 8.270 nan 0.000 0.482 102 S N 0.558 115.990 115.700 -0.446 0.000 2.548 102 S HA 0.622 5.089 4.470 -0.006 0.000 0.286 102 S C -1.320 172.984 174.600 -0.493 0.000 1.098 102 S CA -0.847 57.203 58.200 -0.250 0.000 0.930 102 S CB 1.109 64.247 63.200 -0.104 0.000 1.070 102 S HN 0.462 nan 8.310 nan 0.000 0.480 103 Y N 0.057 120.366 120.300 0.015 0.000 2.524 103 Y HA 0.826 5.372 4.550 -0.006 0.000 0.344 103 Y C 0.774 176.684 175.900 0.016 0.000 1.012 103 Y CA -0.519 57.592 58.100 0.018 0.000 1.068 103 Y CB 2.383 40.856 38.460 0.022 0.000 1.249 103 Y HN 1.137 nan 8.280 nan 0.000 0.468 104 G N -0.104 108.794 108.800 0.163 0.000 2.730 104 G HA2 0.667 4.623 3.960 -0.006 0.000 0.289 104 G HA3 0.667 4.623 3.960 -0.006 0.000 0.289 104 G C -1.592 173.364 174.900 0.093 0.000 1.341 104 G CA -1.025 44.133 45.100 0.096 0.000 0.932 104 G HN 0.779 nan 8.290 nan 0.000 0.481 105 A N -0.511 122.345 122.820 0.059 0.000 2.366 105 A HA 0.762 5.078 4.320 -0.006 0.000 0.272 105 A C 0.708 178.319 177.584 0.044 0.000 1.135 105 A CA 0.431 52.497 52.037 0.047 0.000 0.804 105 A CB 0.393 19.407 19.000 0.023 0.000 1.064 105 A HN 1.781 nan 8.150 nan 0.000 0.499 106 A N 3.431 126.283 122.820 0.053 0.000 2.252 106 A HA 0.714 5.031 4.320 -0.006 0.000 0.305 106 A C -1.473 176.138 177.584 0.045 0.000 1.097 106 A CA -1.553 50.517 52.037 0.055 0.000 0.849 106 A CB -0.092 18.952 19.000 0.075 0.000 1.142 106 A HN 0.553 nan 8.150 nan 0.000 0.499 107 P HA -0.153 nan 4.420 nan 0.000 0.216 107 P C 1.500 178.851 177.300 0.084 0.000 1.153 107 P CA 1.280 64.414 63.100 0.057 0.000 0.858 107 P CB 0.051 31.802 31.700 0.087 0.000 0.789 108 V N -0.749 119.245 119.914 0.134 0.000 2.594 108 V HA -0.277 3.839 4.120 -0.006 0.000 0.253 108 V C 2.042 178.222 176.094 0.143 0.000 1.069 108 V CA 1.916 64.337 62.300 0.200 0.000 1.082 108 V CB -1.233 30.688 31.823 0.164 0.000 0.680 108 V HN 0.207 nan 8.190 nan 0.000 0.469 109 C N -0.103 119.237 119.300 0.066 0.000 2.413 109 C HA -0.186 4.270 4.460 -0.006 0.000 0.277 109 C C 2.636 177.609 174.990 -0.028 0.000 1.265 109 C CA 1.705 60.743 59.018 0.032 0.000 1.752 109 C CB -1.200 26.552 27.740 0.019 0.000 1.998 109 C HN 0.693 nan 8.230 nan 0.000 0.489 110 K N 0.004 120.319 120.400 -0.141 0.000 2.113 110 K HA -0.184 4.132 4.320 -0.006 0.000 0.208 110 K C 1.057 177.443 176.600 -0.356 0.000 1.047 110 K CA 1.750 57.843 56.287 -0.323 0.000 0.928 110 K CB -0.252 31.909 32.500 -0.566 0.000 0.716 110 K HN 0.485 nan 8.250 nan 0.000 0.446 111 F N 0.221 120.191 119.950 0.034 0.000 2.732 111 F HA 0.172 4.694 4.527 -0.007 0.000 0.303 111 F C 1.131 176.954 175.800 0.039 0.000 1.110 111 F CA 0.210 58.231 58.000 0.036 0.000 1.355 111 F CB 0.390 39.415 39.000 0.042 0.000 1.081 111 F HN -0.048 nan 8.300 nan 0.000 0.565 112 L N -0.598 120.711 121.223 0.143 0.000 2.966 112 L HA 0.212 4.548 4.340 -0.006 0.000 0.262 112 L C 0.397 177.305 176.870 0.063 0.000 1.165 112 L CA 0.031 54.937 54.840 0.109 0.000 0.978 112 L CB 0.243 42.361 42.059 0.099 0.000 1.337 112 L HN 0.036 nan 8.230 nan 0.000 0.563 113 T N -3.471 111.105 114.554 0.036 0.000 2.916 113 T HA 0.549 4.895 4.350 -0.006 0.000 0.292 113 T C -2.888 171.818 174.700 0.010 0.000 1.055 113 T CA -2.352 59.757 62.100 0.016 0.000 1.009 113 T CB 1.975 70.840 68.868 -0.005 0.000 1.118 113 T HN -0.308 nan 8.240 nan 0.000 0.497 114 P HA 0.173 nan 4.420 nan 0.000 0.267 114 P C -0.201 177.093 177.300 -0.009 0.000 1.205 114 P CA -0.228 62.877 63.100 0.008 0.000 0.765 114 P CB 0.326 32.031 31.700 0.008 0.000 0.828 115 N N 2.973 121.668 118.700 -0.008 0.000 2.431 115 N HA 0.012 4.749 4.740 -0.006 0.000 0.289 115 N C 1.208 176.708 175.510 -0.017 0.000 1.277 115 N CA -0.337 52.698 53.050 -0.025 0.000 0.972 115 N CB -0.140 38.336 38.487 -0.018 0.000 1.143 115 N HN 0.367 nan 8.380 nan 0.000 0.578 116 E N -0.515 119.673 120.200 -0.022 0.000 2.160 116 E HA -0.235 4.111 4.350 -0.006 0.000 0.195 116 E C -0.175 176.418 176.600 -0.010 0.000 0.991 116 E CA 1.492 57.882 56.400 -0.017 0.000 0.810 116 E CB -0.584 29.104 29.700 -0.020 0.000 0.742 116 E HN 0.593 nan 8.360 nan 0.000 0.466 117 D N 0.758 121.153 120.400 -0.009 0.000 2.336 117 D HA 0.096 4.732 4.640 -0.006 0.000 0.229 117 D C 0.979 177.280 176.300 0.003 0.000 1.061 117 D CA 0.953 54.950 54.000 -0.005 0.000 0.875 117 D CB 0.121 40.915 40.800 -0.010 0.000 0.904 117 D HN 0.461 nan 8.370 nan 0.000 0.525 118 G N 0.944 109.746 108.800 0.003 0.000 2.179 118 G HA2 -0.256 3.700 3.960 -0.006 0.000 0.257 118 G HA3 -0.256 3.700 3.960 -0.006 0.000 0.257 118 G C 0.484 175.393 174.900 0.015 0.000 1.010 118 G CA 0.784 45.889 45.100 0.008 0.000 0.736 118 G HN 0.432 nan 8.290 nan 0.000 0.513 119 V N -3.042 116.883 119.914 0.017 0.000 3.046 119 V HA 1.031 5.147 4.120 -0.006 0.000 0.316 119 V C 0.104 176.227 176.094 0.048 0.000 1.104 119 V CA 0.208 62.525 62.300 0.028 0.000 1.006 119 V CB 1.939 33.774 31.823 0.019 0.000 1.058 119 V HN 1.951 nan 8.190 nan 0.000 0.440 120 S N 2.201 117.941 115.700 0.066 0.000 2.669 120 S HA 0.446 4.912 4.470 -0.006 0.000 0.266 120 S C 0.000 174.668 174.600 0.113 0.000 1.149 120 S CA -0.669 57.596 58.200 0.108 0.000 0.842 120 S CB 1.327 64.585 63.200 0.097 0.000 1.160 120 S HN 0.674 nan 8.310 nan 0.000 0.487 121 M N 1.087 120.773 119.600 0.144 0.000 2.618 121 M HA 0.299 4.775 4.480 -0.006 0.000 0.240 121 M C 2.091 178.465 176.300 0.124 0.000 1.123 121 M CA 0.956 56.342 55.300 0.143 0.000 1.060 121 M CB -1.799 30.893 32.600 0.154 0.000 1.535 121 M HN 0.886 nan 8.290 nan 0.000 0.507 122 A N 0.617 123.499 122.820 0.104 0.000 1.978 122 A HA -0.044 4.272 4.320 -0.006 0.000 0.220 122 A C 2.412 180.040 177.584 0.075 0.000 1.170 122 A CA 1.922 54.009 52.037 0.084 0.000 0.636 122 A CB -0.632 18.409 19.000 0.067 0.000 0.810 122 A HN 0.466 nan 8.150 nan 0.000 0.448 123 A N -0.521 122.341 122.820 0.069 0.000 2.019 123 A HA -0.002 4.315 4.320 -0.006 0.000 0.219 123 A C 2.092 179.709 177.584 0.055 0.000 1.164 123 A CA 1.403 53.470 52.037 0.050 0.000 0.644 123 A CB -0.475 18.545 19.000 0.034 0.000 0.805 123 A HN 0.488 nan 8.150 nan 0.000 0.449 124 L N -1.213 120.062 121.223 0.087 0.000 2.240 124 L HA -0.087 4.249 4.340 -0.006 0.000 0.211 124 L C 2.985 179.918 176.870 0.104 0.000 1.106 124 L CA 0.744 55.644 54.840 0.100 0.000 0.793 124 L CB -0.362 41.790 42.059 0.156 0.000 0.927 124 L HN 0.432 nan 8.230 nan 0.000 0.446 125 A N 0.094 122.974 122.820 0.101 0.000 1.929 125 A HA -0.104 4.212 4.320 -0.006 0.000 0.216 125 A C 2.182 179.822 177.584 0.092 0.000 1.176 125 A CA 1.110 53.204 52.037 0.094 0.000 0.628 125 A CB -0.492 18.557 19.000 0.082 0.000 0.816 125 A HN 0.345 nan 8.150 nan 0.000 0.444 126 L N -1.167 120.106 121.223 0.084 0.000 2.156 126 L HA -0.107 4.229 4.340 -0.006 0.000 0.208 126 L C 2.744 179.686 176.870 0.120 0.000 1.095 126 L CA 1.383 56.276 54.840 0.089 0.000 0.770 126 L CB -0.393 41.708 42.059 0.069 0.000 0.914 126 L HN 0.573 nan 8.230 nan 0.000 0.439 127 M N -0.072 119.595 119.600 0.112 0.000 2.098 127 M HA -0.143 4.333 4.480 -0.006 0.000 0.262 127 M C 1.941 178.374 176.300 0.222 0.000 1.072 127 M CA 1.657 57.050 55.300 0.155 0.000 1.133 127 M CB -0.101 32.537 32.600 0.064 0.000 1.344 127 M HN 0.213 nan 8.290 nan 0.000 0.414 128 N N 0.521 119.328 118.700 0.177 0.000 2.223 128 N HA -0.144 4.592 4.740 -0.006 0.000 0.185 128 N C 0.803 176.436 175.510 0.206 0.000 1.016 128 N CA 1.167 54.341 53.050 0.206 0.000 0.863 128 N CB -0.180 38.416 38.487 0.182 0.000 0.983 128 N HN 0.467 nan 8.380 nan 0.000 0.429 129 Q N 0.498 120.395 119.800 0.161 0.000 2.201 129 Q HA 0.164 4.500 4.340 -0.006 0.000 0.217 129 Q C -0.882 175.205 176.000 0.146 0.000 0.860 129 Q CA -0.121 55.764 55.803 0.137 0.000 0.984 129 Q CB 0.284 29.075 28.738 0.089 0.000 1.095 129 Q HN 0.253 nan 8.270 nan 0.000 0.477 130 D N -0.343 120.168 120.400 0.186 0.000 2.341 130 D HA 0.020 4.656 4.640 -0.006 0.000 0.245 130 D C 1.001 177.389 176.300 0.147 0.000 1.106 130 D CA -0.048 54.071 54.000 0.197 0.000 0.905 130 D CB 0.943 41.944 40.800 0.336 0.000 1.202 130 D HN -0.062 nan 8.370 nan 0.000 0.426 131 K N 2.003 122.479 120.400 0.128 0.000 2.281 131 K HA -0.128 4.188 4.320 -0.006 0.000 0.203 131 K C 1.376 178.019 176.600 0.072 0.000 1.046 131 K CA 0.906 57.261 56.287 0.113 0.000 0.938 131 K CB 0.060 32.625 32.500 0.109 0.000 0.737 131 K HN 0.371 nan 8.250 nan 0.000 0.458 132 V N 1.290 121.179 119.914 -0.041 0.000 2.358 132 V HA -0.217 3.899 4.120 -0.006 0.000 0.246 132 V C 2.148 178.110 176.094 -0.220 0.000 1.047 132 V CA 1.477 63.630 62.300 -0.245 0.000 1.035 132 V CB -0.243 31.086 31.823 -0.824 0.000 0.658 132 V HN 0.344 nan 8.190 nan 0.000 0.452 133 L N -1.265 119.848 121.223 -0.183 0.000 2.270 133 L HA -0.047 4.289 4.340 -0.006 0.000 0.210 133 L C 2.481 179.429 176.870 0.130 0.000 1.104 133 L CA 0.702 55.477 54.840 -0.109 0.000 0.804 133 L CB -0.446 41.555 42.059 -0.096 0.000 0.937 133 L HN 0.288 nan 8.230 nan 0.000 0.450 134 M N -0.228 119.478 119.600 0.176 0.000 2.279 134 M HA -0.192 4.284 4.480 -0.006 0.000 0.264 134 M C 2.039 178.396 176.300 0.094 0.000 1.062 134 M CA 1.325 56.777 55.300 0.254 0.000 1.099 134 M CB -0.866 31.856 32.600 0.203 0.000 1.394 134 M HN 0.159 nan 8.290 nan 0.000 0.426 135 E N 0.453 120.727 120.200 0.123 0.000 2.110 135 E HA -0.106 4.241 4.350 -0.006 0.000 0.193 135 E C 1.921 178.566 176.600 0.074 0.000 0.988 135 E CA 1.639 58.139 56.400 0.167 0.000 0.804 135 E CB -0.013 29.744 29.700 0.094 0.000 0.745 135 E HN 0.364 nan 8.360 nan 0.000 0.458 136 S N -0.196 115.492 115.700 -0.020 0.000 2.374 136 S HA -0.198 4.268 4.470 -0.006 0.000 0.227 136 S C 1.523 176.012 174.600 -0.185 0.000 1.037 136 S CA 1.469 59.603 58.200 -0.110 0.000 1.024 136 S CB -0.687 62.430 63.200 -0.139 0.000 0.861 136 S HN 0.492 nan 8.310 nan 0.000 0.456 137 W N 0.631 121.824 121.300 -0.180 0.000 2.387 137 W HA -0.112 4.544 4.660 -0.006 0.000 0.272 137 W C 1.440 177.791 176.519 -0.279 0.000 1.224 137 W CA 0.345 57.522 57.345 -0.280 0.000 1.210 137 W CB -0.706 28.517 29.460 -0.395 0.000 1.125 137 W HN 0.402 nan 8.180 nan 0.000 0.572 138 Y N -2.451 117.951 120.300 0.170 0.000 2.578 138 Y HA -0.054 4.492 4.550 -0.007 0.000 0.297 138 Y C 0.752 176.455 175.900 -0.328 0.000 1.176 138 Y CA 0.365 58.415 58.100 -0.084 0.000 1.315 138 Y CB -0.535 37.813 38.460 -0.186 0.000 1.031 138 Y HN 0.028 nan 8.280 nan 0.000 0.524 139 Y N -2.611 117.708 120.300 0.033 0.000 2.563 139 Y HA 0.101 4.647 4.550 -0.006 0.000 0.250 139 Y C 1.503 177.381 175.900 -0.037 0.000 1.126 139 Y CA -0.632 57.457 58.100 -0.018 0.000 1.231 139 Y CB 0.213 38.630 38.460 -0.072 0.000 1.288 139 Y HN 0.065 nan 8.280 nan 0.000 0.537 140 L N 1.453 122.727 121.223 0.086 0.000 2.046 140 L HA -0.163 4.174 4.340 -0.006 0.000 0.208 140 L C 2.371 179.266 176.870 0.042 0.000 1.077 140 L CA 2.011 56.877 54.840 0.044 0.000 0.747 140 L CB -0.548 41.568 42.059 0.095 0.000 0.896 140 L HN 0.167 nan 8.230 nan 0.000 0.432 141 K N -0.677 119.747 120.400 0.040 0.000 2.103 141 K HA -0.239 4.077 4.320 -0.006 0.000 0.207 141 K C 1.625 178.235 176.600 0.017 0.000 1.048 141 K CA 2.088 58.388 56.287 0.021 0.000 0.930 141 K CB -0.224 32.280 32.500 0.007 0.000 0.716 141 K HN 0.395 nan 8.250 nan 0.000 0.444 142 D N 0.114 120.531 120.400 0.028 0.000 2.144 142 D HA -0.098 4.538 4.640 -0.006 0.000 0.200 142 D C 1.706 178.027 176.300 0.035 0.000 0.978 142 D CA 1.366 55.389 54.000 0.039 0.000 0.833 142 D CB -0.021 40.832 40.800 0.088 0.000 0.961 142 D HN 0.388 nan 8.370 nan 0.000 0.470 143 A N 0.043 122.883 122.820 0.033 0.000 1.968 143 A HA -0.049 4.267 4.320 -0.006 0.000 0.217 143 A C 2.283 179.868 177.584 0.002 0.000 1.169 143 A CA 0.649 52.691 52.037 0.010 0.000 0.638 143 A CB -0.435 18.559 19.000 -0.010 0.000 0.812 143 A HN 0.128 nan 8.150 nan 0.000 0.446 144 V N 0.151 120.067 119.914 0.005 0.000 2.358 144 V HA -0.220 3.896 4.120 -0.006 0.000 0.246 144 V C 2.489 178.585 176.094 0.003 0.000 1.047 144 V CA 1.898 64.199 62.300 0.002 0.000 1.035 144 V CB -0.663 31.164 31.823 0.005 0.000 0.658 144 V HN 0.563 nan 8.190 nan 0.000 0.452 145 L N -0.459 120.767 121.223 0.005 0.000 2.127 145 L HA -0.004 4.333 4.340 -0.006 0.000 0.203 145 L C 1.810 178.682 176.870 0.004 0.000 1.080 145 L CA 1.214 56.056 54.840 0.003 0.000 0.768 145 L CB -0.444 41.617 42.059 0.002 0.000 0.924 145 L HN 0.333 nan 8.230 nan 0.000 0.444 146 D N -0.498 119.905 120.400 0.006 0.000 2.379 146 D HA 0.226 4.862 4.640 -0.006 0.000 0.208 146 D C 1.038 177.340 176.300 0.004 0.000 1.065 146 D CA 0.856 54.860 54.000 0.006 0.000 0.848 146 D CB 0.896 41.701 40.800 0.009 0.000 0.949 146 D HN 0.276 nan 8.370 nan 0.000 0.509 147 G N 0.286 109.087 108.800 0.002 0.000 2.796 147 G HA2 0.303 4.259 3.960 -0.006 0.000 0.571 147 G HA3 0.303 4.259 3.960 -0.006 0.000 0.571 147 G C 0.355 175.251 174.900 -0.007 0.000 1.370 147 G CA -0.391 44.707 45.100 -0.003 0.000 0.856 147 G HN 0.896 nan 8.290 nan 0.000 0.538 148 G N -1.793 106.999 108.800 -0.013 0.000 2.549 148 G HA2 0.336 4.292 3.960 -0.006 0.000 0.404 148 G HA3 0.336 4.292 3.960 -0.006 0.000 0.404 148 G C -0.422 174.454 174.900 -0.040 0.000 1.292 148 G CA -0.038 45.049 45.100 -0.021 0.000 0.935 148 G HN 1.748 nan 8.290 nan 0.000 0.512 149 I N 1.402 121.941 120.570 -0.051 0.000 2.378 149 I HA 0.326 4.492 4.170 -0.006 0.000 0.291 149 I C -1.465 174.608 176.117 -0.073 0.000 0.992 149 I CA -2.284 58.972 61.300 -0.073 0.000 1.154 149 I CB 2.440 40.395 38.000 -0.076 0.000 1.315 149 I HN 0.294 nan 8.210 nan 0.000 0.448 150 P HA -0.210 nan 4.420 nan 0.000 0.215 150 P C 1.614 178.833 177.300 -0.136 0.000 1.157 150 P CA 1.410 64.463 63.100 -0.078 0.000 0.874 150 P CB 0.139 31.760 31.700 -0.130 0.000 0.790 151 F N 0.809 120.636 119.950 -0.204 0.000 2.069 151 F HA -0.259 4.264 4.527 -0.007 0.000 0.298 151 F C 1.769 177.478 175.800 -0.152 0.000 1.113 151 F CA 1.776 59.688 58.000 -0.146 0.000 1.214 151 F CB -0.895 38.008 39.000 -0.163 0.000 0.978 151 F HN -0.168 nan 8.300 nan 0.000 0.474 152 N N 0.538 119.285 118.700 0.078 0.000 2.149 152 N HA -0.189 4.547 4.740 -0.006 0.000 0.188 152 N C 1.606 176.993 175.510 -0.205 0.000 1.019 152 N CA 1.692 54.737 53.050 -0.008 0.000 0.857 152 N CB -0.305 38.187 38.487 0.009 0.000 0.997 152 N HN 0.342 nan 8.380 nan 0.000 0.426 153 K N 0.165 120.385 120.400 -0.299 0.000 2.097 153 K HA 0.009 4.326 4.320 -0.006 0.000 0.206 153 K C 1.960 178.089 176.600 -0.786 0.000 1.049 153 K CA 1.266 57.300 56.287 -0.421 0.000 0.933 153 K CB -0.129 32.167 32.500 -0.340 0.000 0.717 153 K HN 0.189 nan 8.250 nan 0.000 0.442 154 A N 0.035 122.163 122.820 -1.154 0.000 1.968 154 A HA -0.091 4.225 4.320 -0.006 0.000 0.217 154 A C 1.323 178.241 177.584 -1.109 0.000 1.169 154 A CA 1.107 52.319 52.037 -1.377 0.000 0.638 154 A CB -0.249 17.942 19.000 -1.349 0.000 0.812 154 A HN 0.319 nan 8.150 nan 0.000 0.446 155 Y N -2.085 117.812 120.300 -0.672 0.000 2.426 155 Y HA 0.391 4.938 4.550 -0.005 0.000 0.249 155 Y C 1.713 177.471 175.900 -0.237 0.000 1.103 155 Y CA 0.082 57.892 58.100 -0.483 0.000 1.256 155 Y CB 0.493 38.517 38.460 -0.727 0.000 1.208 155 Y HN 0.391 nan 8.280 nan 0.000 0.519 156 G N 1.410 110.147 108.800 -0.105 0.000 2.143 156 G HA2 -0.268 3.689 3.960 -0.006 0.000 0.248 156 G HA3 -0.268 3.689 3.960 -0.006 0.000 0.248 156 G C -0.003 174.918 174.900 0.035 0.000 0.991 156 G CA 0.563 45.640 45.100 -0.038 0.000 0.689 156 G HN 0.379 nan 8.290 nan 0.000 0.522 157 M N -2.020 117.631 119.600 0.086 0.000 2.895 157 M HA 0.665 5.141 4.480 -0.006 0.000 0.271 157 M C 0.126 176.541 176.300 0.191 0.000 1.174 157 M CA -0.398 54.978 55.300 0.127 0.000 0.816 157 M CB 0.899 33.589 32.600 0.150 0.000 1.647 157 M HN 0.914 nan 8.290 nan 0.000 0.506 158 S N 0.953 116.716 115.700 0.107 0.000 2.584 158 S HA 0.572 5.038 4.470 -0.006 0.000 0.270 158 S C 1.102 175.579 174.600 -0.205 0.000 1.346 158 S CA -0.023 58.163 58.200 -0.023 0.000 1.018 158 S CB 1.254 64.430 63.200 -0.040 0.000 0.899 158 S HN 1.076 nan 8.310 nan 0.000 0.542 159 A N 1.585 123.900 122.820 -0.842 0.000 1.908 159 A HA 0.018 4.334 4.320 -0.006 0.000 0.218 159 A C 1.789 178.667 177.584 -1.177 0.000 1.181 159 A CA 1.401 52.518 52.037 -1.532 0.000 0.627 159 A CB -1.180 16.698 19.000 -1.871 0.000 0.818 159 A HN 0.873 nan 8.150 nan 0.000 0.445 160 F N -0.044 119.474 119.950 -0.721 0.000 2.234 160 F HA -0.115 4.408 4.527 -0.006 0.000 0.299 160 F C 2.486 178.141 175.800 -0.243 0.000 1.087 160 F CA 1.254 58.913 58.000 -0.568 0.000 1.340 160 F CB -0.114 38.764 39.000 -0.203 0.000 1.031 160 F HN 0.302 nan 8.300 nan 0.000 0.500 161 E N -0.726 119.495 120.200 0.035 0.000 2.107 161 E HA -0.226 4.120 4.350 -0.006 0.000 0.191 161 E C 1.760 178.384 176.600 0.040 0.000 0.982 161 E CA 0.993 57.433 56.400 0.067 0.000 0.809 161 E CB -0.327 29.426 29.700 0.089 0.000 0.756 161 E HN 0.479 nan 8.360 nan 0.000 0.459 162 Y N 1.436 121.696 120.300 -0.067 0.000 2.181 162 Y HA -0.236 4.312 4.550 -0.004 0.000 0.288 162 Y C 1.907 177.854 175.900 0.078 0.000 1.146 162 Y CA 1.878 59.975 58.100 -0.006 0.000 1.164 162 Y CB -0.266 38.211 38.460 0.029 0.000 0.982 162 Y HN 0.147 nan 8.280 nan 0.000 0.515 163 H N -1.714 117.356 119.070 0.001 0.000 2.390 163 H HA -0.159 4.393 4.556 -0.007 0.000 0.298 163 H C 2.232 177.494 175.328 -0.109 0.000 1.106 163 H CA 0.465 56.517 56.048 0.007 0.000 1.297 163 H CB -0.419 29.388 29.762 0.075 0.000 1.375 163 H HN 0.492 nan 8.280 nan 0.000 0.509 164 G N -0.121 108.618 108.800 -0.101 0.000 2.625 164 G HA2 -0.198 3.758 3.960 -0.006 0.000 0.214 164 G HA3 -0.198 3.758 3.960 -0.006 0.000 0.214 164 G C 1.593 176.323 174.900 -0.285 0.000 1.132 164 G CA 1.247 46.083 45.100 -0.440 0.000 0.782 164 G HN 0.513 nan 8.290 nan 0.000 0.538 165 T N -4.120 110.265 114.554 -0.281 0.000 3.010 165 T HA 0.174 4.520 4.350 -0.006 0.000 0.257 165 T C 0.174 174.697 174.700 -0.296 0.000 1.020 165 T CA 0.160 62.098 62.100 -0.271 0.000 0.938 165 T CB 0.662 69.374 68.868 -0.261 0.000 1.049 165 T HN 0.006 nan 8.240 nan 0.000 0.522 166 D N 1.573 121.774 120.400 -0.333 0.000 2.378 166 D HA 0.371 5.008 4.640 -0.006 0.000 0.265 166 D C -2.218 174.066 176.300 -0.027 0.000 1.229 166 D CA -2.198 51.691 54.000 -0.185 0.000 0.914 166 D CB 1.996 42.643 40.800 -0.254 0.000 1.140 166 D HN -0.061 nan 8.370 nan 0.000 0.516 167 P HA -0.166 nan 4.420 nan 0.000 0.216 167 P C 1.445 178.767 177.300 0.038 0.000 1.153 167 P CA 1.007 64.115 63.100 0.015 0.000 0.858 167 P CB 0.279 31.984 31.700 0.008 0.000 0.789 168 R N -1.229 119.310 120.500 0.065 0.000 2.083 168 R HA -0.176 4.160 4.340 -0.006 0.000 0.237 168 R C 2.145 178.511 176.300 0.110 0.000 1.137 168 R CA 1.600 57.751 56.100 0.085 0.000 0.951 168 R CB -0.988 29.379 30.300 0.111 0.000 0.851 168 R HN 0.117 nan 8.270 nan 0.000 0.434 169 F N 1.866 121.843 119.950 0.045 0.000 2.259 169 F HA -0.071 4.453 4.527 -0.005 0.000 0.298 169 F C 1.937 177.747 175.800 0.017 0.000 1.088 169 F CA 1.528 59.566 58.000 0.064 0.000 1.358 169 F CB -0.477 38.609 39.000 0.143 0.000 1.040 169 F HN 0.118 nan 8.300 nan 0.000 0.505 170 N N 0.675 119.324 118.700 -0.085 0.000 2.149 170 N HA -0.245 4.492 4.740 -0.006 0.000 0.188 170 N C 2.157 177.581 175.510 -0.143 0.000 1.019 170 N CA 1.661 54.624 53.050 -0.145 0.000 0.857 170 N CB -0.329 38.177 38.487 0.031 0.000 0.997 170 N HN 0.376 nan 8.380 nan 0.000 0.426 171 R N -0.152 120.290 120.500 -0.097 0.000 2.062 171 R HA -0.030 4.306 4.340 -0.006 0.000 0.229 171 R C 1.831 178.051 176.300 -0.133 0.000 1.128 171 R CA 1.233 57.288 56.100 -0.074 0.000 0.960 171 R CB -0.437 29.844 30.300 -0.031 0.000 0.855 171 R HN 0.082 nan 8.270 nan 0.000 0.432 172 V N 1.317 121.117 119.914 -0.191 0.000 2.282 172 V HA -0.286 3.830 4.120 -0.006 0.000 0.249 172 V C 2.121 178.028 176.094 -0.312 0.000 1.057 172 V CA 2.236 64.407 62.300 -0.214 0.000 1.032 172 V CB -0.723 30.978 31.823 -0.203 0.000 0.645 172 V HN 0.349 nan 8.190 nan 0.000 0.447 173 F N 1.719 121.233 119.950 -0.725 0.000 2.051 173 F HA -0.200 4.322 4.527 -0.009 0.000 0.296 173 F C 2.423 178.058 175.800 -0.276 0.000 1.122 173 F CA 2.203 59.830 58.000 -0.621 0.000 1.201 173 F CB -0.555 37.859 39.000 -0.976 0.000 0.978 173 F HN 0.174 nan 8.300 nan 0.000 0.472 174 N N 0.609 119.202 118.700 -0.178 0.000 2.149 174 N HA -0.180 4.556 4.740 -0.006 0.000 0.188 174 N C 1.775 177.198 175.510 -0.146 0.000 1.019 174 N CA 1.489 54.461 53.050 -0.131 0.000 0.857 174 N CB -0.525 37.959 38.487 -0.005 0.000 0.997 174 N HN 0.409 nan 8.380 nan 0.000 0.426 175 E N 0.322 120.448 120.200 -0.125 0.000 2.072 175 E HA -0.054 4.293 4.350 -0.006 0.000 0.191 175 E C 2.046 178.600 176.600 -0.077 0.000 0.985 175 E CA 0.884 57.240 56.400 -0.073 0.000 0.801 175 E CB -0.626 29.044 29.700 -0.050 0.000 0.750 175 E HN 0.417 nan 8.360 nan 0.000 0.452 176 G N 1.037 109.755 108.800 -0.137 0.000 2.440 176 G HA2 -0.248 3.708 3.960 -0.006 0.000 0.218 176 G HA3 -0.248 3.708 3.960 -0.006 0.000 0.218 176 G C 1.542 176.414 174.900 -0.047 0.000 1.154 176 G CA 0.986 46.032 45.100 -0.089 0.000 0.767 176 G HN 0.125 nan 8.290 nan 0.000 0.552 177 M N 0.375 119.873 119.600 -0.170 0.000 2.156 177 M HA 0.081 4.557 4.480 -0.006 0.000 0.264 177 M C 2.307 178.624 176.300 0.028 0.000 1.067 177 M CA 1.160 56.431 55.300 -0.048 0.000 1.131 177 M CB -1.042 31.458 32.600 -0.167 0.000 1.368 177 M HN 0.275 nan 8.290 nan 0.000 0.416 178 K N 0.475 120.868 120.400 -0.012 0.000 2.009 178 K HA -0.158 4.158 4.320 -0.006 0.000 0.210 178 K C 1.834 178.445 176.600 0.018 0.000 1.049 178 K CA 1.380 57.672 56.287 0.008 0.000 0.929 178 K CB -0.060 32.447 32.500 0.012 0.000 0.714 178 K HN 0.345 nan 8.250 nan 0.000 0.440 179 N N 0.120 118.838 118.700 0.030 0.000 2.069 179 N HA -0.239 4.497 4.740 -0.006 0.000 0.191 179 N C 1.937 177.470 175.510 0.039 0.000 1.031 179 N CA 1.254 54.326 53.050 0.037 0.000 0.852 179 N CB -0.425 38.093 38.487 0.053 0.000 1.018 179 N HN 0.395 nan 8.380 nan 0.000 0.423 180 H N 1.274 120.332 119.070 -0.019 0.000 2.290 180 H HA -0.030 4.522 4.556 -0.007 0.000 0.298 180 H C 1.902 177.145 175.328 -0.142 0.000 1.087 180 H CA 1.573 57.580 56.048 -0.067 0.000 1.291 180 H CB 0.062 29.794 29.762 -0.049 0.000 1.369 180 H HN 0.081 nan 8.280 nan 0.000 0.492 181 S N 0.589 116.296 115.700 0.011 0.000 2.365 181 S HA -0.141 4.325 4.470 -0.006 0.000 0.225 181 S C 2.443 176.963 174.600 -0.133 0.000 1.039 181 S CA 1.383 59.537 58.200 -0.076 0.000 1.033 181 S CB -0.286 62.891 63.200 -0.037 0.000 0.887 181 S HN 0.370 nan 8.310 nan 0.000 0.447 182 I N 1.026 121.536 120.570 -0.100 0.000 2.286 182 I HA -0.193 3.973 4.170 -0.006 0.000 0.248 182 I C 1.980 178.025 176.117 -0.121 0.000 1.115 182 I CA 1.164 62.404 61.300 -0.100 0.000 1.392 182 I CB -0.352 37.611 38.000 -0.061 0.000 1.065 182 I HN 0.276 nan 8.210 nan 0.000 0.418 183 I N 0.268 120.751 120.570 -0.145 0.000 2.233 183 I HA -0.255 3.912 4.170 -0.006 0.000 0.243 183 I C 2.361 178.348 176.117 -0.217 0.000 1.093 183 I CA 1.115 62.322 61.300 -0.155 0.000 1.380 183 I CB -0.219 37.690 38.000 -0.151 0.000 1.067 183 I HN 0.126 nan 8.210 nan 0.000 0.413 184 I N 0.586 120.968 120.570 -0.314 0.000 2.315 184 I HA -0.197 3.969 4.170 -0.006 0.000 0.248 184 I C 2.573 178.554 176.117 -0.227 0.000 1.117 184 I CA 1.635 62.747 61.300 -0.313 0.000 1.404 184 I CB -1.671 36.068 38.000 -0.435 0.000 1.071 184 I HN 0.231 nan 8.210 nan 0.000 0.419 185 T N 0.849 115.288 114.554 -0.193 0.000 2.833 185 T HA -0.210 4.136 4.350 -0.006 0.000 0.269 185 T C 1.963 176.579 174.700 -0.140 0.000 1.054 185 T CA 1.395 63.408 62.100 -0.145 0.000 1.135 185 T CB -0.124 68.660 68.868 -0.139 0.000 0.869 185 T HN 0.308 nan 8.240 nan 0.000 0.466 186 K N 0.896 121.205 120.400 -0.152 0.000 2.026 186 K HA -0.128 4.188 4.320 -0.006 0.000 0.208 186 K C 2.255 178.751 176.600 -0.173 0.000 1.048 186 K CA 1.100 57.300 56.287 -0.145 0.000 0.929 186 K CB 0.051 32.471 32.500 -0.133 0.000 0.713 186 K HN 0.000 nan 8.250 nan 0.000 0.439 187 K N 0.812 121.080 120.400 -0.220 0.000 2.097 187 K HA -0.128 4.188 4.320 -0.006 0.000 0.205 187 K C 2.107 178.600 176.600 -0.178 0.000 1.050 187 K CA 0.736 56.864 56.287 -0.266 0.000 0.938 187 K CB -0.376 31.892 32.500 -0.386 0.000 0.718 187 K HN 0.177 nan 8.250 nan 0.000 0.442 188 L N 1.188 122.327 121.223 -0.139 0.000 2.046 188 L HA -0.106 4.230 4.340 -0.006 0.000 0.208 188 L C 1.990 178.871 176.870 0.018 0.000 1.077 188 L CA 1.399 56.208 54.840 -0.052 0.000 0.747 188 L CB -0.327 41.723 42.059 -0.015 0.000 0.896 188 L HN 0.062 nan 8.230 nan 0.000 0.432 189 L N -1.006 120.177 121.223 -0.066 0.000 2.376 189 L HA -0.124 4.212 4.340 -0.006 0.000 0.219 189 L C 2.197 178.948 176.870 -0.199 0.000 1.133 189 L CA 0.825 55.558 54.840 -0.177 0.000 0.816 189 L CB -0.418 41.391 42.059 -0.417 0.000 0.933 189 L HN 0.379 nan 8.230 nan 0.000 0.449 190 E N -0.143 119.982 120.200 -0.125 0.000 2.190 190 E HA -0.023 4.323 4.350 -0.006 0.000 0.191 190 E C 1.861 178.452 176.600 -0.016 0.000 0.978 190 E CA 0.673 57.022 56.400 -0.086 0.000 0.839 190 E CB 0.261 29.903 29.700 -0.098 0.000 0.787 190 E HN 0.453 nan 8.360 nan 0.000 0.473 191 L N -0.712 120.518 121.223 0.013 0.000 2.701 191 L HA 0.222 4.558 4.340 -0.006 0.000 0.238 191 L C -0.009 176.996 176.870 0.225 0.000 1.106 191 L CA -0.277 54.618 54.840 0.093 0.000 0.898 191 L CB 0.489 42.555 42.059 0.012 0.000 1.188 191 L HN 0.062 nan 8.230 nan 0.000 0.508 192 Y N -0.009 120.318 120.300 0.045 0.000 2.364 192 Y HA 0.352 4.897 4.550 -0.007 0.000 0.340 192 Y C 0.776 176.718 175.900 0.070 0.000 0.975 192 Y CA -0.885 57.236 58.100 0.034 0.000 1.089 192 Y CB 0.786 39.168 38.460 -0.131 0.000 1.192 192 Y HN 0.041 nan 8.280 nan 0.000 0.454 193 H N 2.996 121.642 119.070 -0.706 0.000 2.652 193 H HA 0.162 4.715 4.556 -0.006 0.000 0.274 193 H C 1.592 176.418 175.328 -0.838 0.000 1.021 193 H CA 0.428 56.143 56.048 -0.555 0.000 1.187 193 H CB 0.740 30.332 29.762 -0.282 0.000 1.505 193 H HN 0.994 nan 8.280 nan 0.000 0.530 194 G N 0.653 108.468 108.800 -1.640 0.000 2.501 194 G HA2 -0.224 3.732 3.960 -0.006 0.000 0.220 194 G HA3 -0.224 3.732 3.960 -0.006 0.000 0.220 194 G C 0.802 175.297 174.900 -0.675 0.000 1.114 194 G CA 0.419 44.827 45.100 -1.153 0.000 0.757 194 G HN 0.212 nan 8.290 nan 0.000 0.559 195 F N 1.052 120.766 119.950 -0.392 0.000 2.797 195 F HA 0.272 4.797 4.527 -0.004 0.000 0.302 195 F C 1.271 176.690 175.800 -0.635 0.000 1.130 195 F CA -0.941 56.828 58.000 -0.385 0.000 1.387 195 F CB -0.064 38.743 39.000 -0.322 0.000 1.107 195 F HN 0.148 nan 8.300 nan 0.000 0.577 196 E N -0.020 119.926 120.200 -0.422 0.000 2.383 196 E HA 0.333 4.679 4.350 -0.006 0.000 0.264 196 E C 1.255 177.731 176.600 -0.206 0.000 1.050 196 E CA 0.416 56.592 56.400 -0.374 0.000 0.896 196 E CB 0.342 29.947 29.700 -0.158 0.000 0.982 196 E HN 0.290 nan 8.360 nan 0.000 0.424 197 G N 2.207 110.919 108.800 -0.146 0.000 2.249 197 G HA2 -0.290 3.666 3.960 -0.006 0.000 0.273 197 G HA3 -0.290 3.666 3.960 -0.006 0.000 0.273 197 G C -0.050 174.806 174.900 -0.074 0.000 1.036 197 G CA 0.082 45.135 45.100 -0.077 0.000 0.824 197 G HN 0.339 nan 8.290 nan 0.000 0.504 198 L N -1.096 120.067 121.223 -0.099 0.000 2.387 198 L HA 0.714 5.051 4.340 -0.006 0.000 0.266 198 L C 1.589 178.437 176.870 -0.036 0.000 1.059 198 L CA 0.124 54.929 54.840 -0.059 0.000 0.801 198 L CB 1.572 43.596 42.059 -0.057 0.000 1.223 198 L HN 0.185 nan 8.230 nan 0.000 0.456 199 G N -0.198 108.589 108.800 -0.021 0.000 2.613 199 G HA2 0.096 4.052 3.960 -0.006 0.000 0.218 199 G HA3 0.096 4.052 3.960 -0.006 0.000 0.218 199 G C -0.127 174.764 174.900 -0.015 0.000 1.508 199 G CA 0.133 45.224 45.100 -0.014 0.000 0.788 199 G HN 0.467 nan 8.290 nan 0.000 0.603 200 T N 1.429 115.975 114.554 -0.013 0.000 2.749 200 T HA 0.542 4.888 4.350 -0.006 0.000 0.287 200 T C -1.266 173.423 174.700 -0.017 0.000 0.970 200 T CA -0.146 61.944 62.100 -0.017 0.000 0.980 200 T CB 1.901 70.760 68.868 -0.016 0.000 0.924 200 T HN 0.216 nan 8.240 nan 0.000 0.456 201 L N 5.499 126.702 121.223 -0.033 0.000 2.319 201 L HA 0.662 4.998 4.340 -0.006 0.000 0.281 201 L C -1.041 175.802 176.870 -0.045 0.000 1.005 201 L CA -0.591 54.223 54.840 -0.043 0.000 0.828 201 L CB 1.273 43.264 42.059 -0.112 0.000 1.227 201 L HN 0.412 nan 8.230 nan 0.000 0.415 202 V N 4.414 124.312 119.914 -0.026 0.000 2.370 202 V HA 0.384 4.500 4.120 -0.006 0.000 0.283 202 V C -0.488 175.604 176.094 -0.002 0.000 1.023 202 V CA -0.609 61.679 62.300 -0.019 0.000 0.857 202 V CB 1.430 33.226 31.823 -0.045 0.000 0.985 202 V HN 0.700 nan 8.190 nan 0.000 0.443 203 D N 4.320 124.733 120.400 0.021 0.000 2.443 203 D HA 0.250 4.886 4.640 -0.006 0.000 0.221 203 D C -0.405 175.963 176.300 0.113 0.000 1.097 203 D CA -0.168 53.853 54.000 0.035 0.000 0.865 203 D CB 1.732 42.535 40.800 0.005 0.000 1.034 203 D HN 0.271 nan 8.370 nan 0.000 0.511 204 V N 3.478 123.458 119.914 0.111 0.000 2.439 204 V HA 0.400 4.516 4.120 -0.006 0.000 0.271 204 V C 1.413 177.595 176.094 0.147 0.000 1.040 204 V CA 0.317 62.737 62.300 0.199 0.000 1.002 204 V CB 0.760 32.653 31.823 0.117 0.000 1.000 204 V HN 0.862 nan 8.190 nan 0.000 0.477 205 G N 4.311 113.189 108.800 0.130 0.000 2.248 205 G HA2 -0.168 3.788 3.960 -0.006 0.000 0.263 205 G HA3 -0.168 3.788 3.960 -0.006 0.000 0.263 205 G C 0.800 175.744 174.900 0.073 0.000 1.082 205 G CA 0.059 45.189 45.100 0.050 0.000 0.863 205 G HN 1.274 nan 8.290 nan 0.000 0.495 206 G N -0.508 108.334 108.800 0.071 0.000 2.848 206 G HA2 0.488 4.444 3.960 -0.006 0.000 0.208 206 G HA3 0.488 4.444 3.960 -0.006 0.000 0.208 206 G C 1.770 176.710 174.900 0.066 0.000 1.152 206 G CA 1.500 46.640 45.100 0.068 0.000 0.789 206 G HN 2.108 nan 8.290 nan 0.000 0.531 207 G N -0.131 108.701 108.800 0.053 0.000 2.583 207 G HA2 -0.308 3.649 3.960 -0.006 0.000 0.292 207 G HA3 -0.308 3.649 3.960 -0.006 0.000 0.292 207 G C 1.367 176.294 174.900 0.045 0.000 1.203 207 G CA 1.870 47.002 45.100 0.052 0.000 0.987 207 G HN 1.223 nan 8.290 nan 0.000 0.554 208 V N -0.722 119.231 119.914 0.066 0.000 3.383 208 V HA 0.407 4.523 4.120 -0.006 0.000 0.272 208 V C 2.333 178.605 176.094 0.297 0.000 1.181 208 V CA 1.685 64.053 62.300 0.114 0.000 1.171 208 V CB -0.754 31.145 31.823 0.127 0.000 0.800 208 V HN 2.920 nan 8.190 nan 0.000 0.515 209 G N -0.516 108.404 108.800 0.200 0.000 2.143 209 G HA2 -0.212 3.744 3.960 -0.006 0.000 0.249 209 G HA3 -0.212 3.744 3.960 -0.006 0.000 0.249 209 G C 0.975 175.763 174.900 -0.187 0.000 0.981 209 G CA 0.465 45.666 45.100 0.168 0.000 0.665 209 G HN 1.394 nan 8.290 nan 0.000 0.528 210 A N -0.618 122.082 122.820 -0.201 0.000 2.019 210 A HA 0.154 4.470 4.320 -0.006 0.000 0.219 210 A C 2.432 179.813 177.584 -0.339 0.000 1.164 210 A CA 2.730 54.523 52.037 -0.407 0.000 0.644 210 A CB -0.595 18.313 19.000 -0.154 0.000 0.805 210 A HN 0.743 nan 8.150 nan 0.000 0.449 211 T N -1.000 113.428 114.554 -0.211 0.000 2.698 211 T HA -0.109 4.237 4.350 -0.006 0.000 0.260 211 T C 1.844 176.412 174.700 -0.221 0.000 1.044 211 T CA 1.452 63.441 62.100 -0.184 0.000 1.149 211 T CB -0.569 68.224 68.868 -0.125 0.000 0.864 211 T HN 0.176 nan 8.240 nan 0.000 0.419 212 V N 1.405 121.195 119.914 -0.206 0.000 2.759 212 V HA -0.046 4.070 4.120 -0.006 0.000 0.256 212 V C 2.515 178.472 176.094 -0.229 0.000 1.080 212 V CA 1.622 63.797 62.300 -0.208 0.000 1.101 212 V CB -0.909 30.828 31.823 -0.142 0.000 0.698 212 V HN 0.515 nan 8.190 nan 0.000 0.477 213 A N -0.188 122.429 122.820 -0.339 0.000 1.898 213 A HA 0.017 4.333 4.320 -0.006 0.000 0.216 213 A C 2.437 179.868 177.584 -0.256 0.000 1.181 213 A CA 1.821 53.624 52.037 -0.389 0.000 0.620 213 A CB -0.908 17.508 19.000 -0.974 0.000 0.819 213 A HN 0.739 nan 8.150 nan 0.000 0.442 214 A N 0.158 122.823 122.820 -0.258 0.000 1.877 214 A HA -0.112 4.204 4.320 -0.006 0.000 0.216 214 A C 2.107 179.625 177.584 -0.109 0.000 1.186 214 A CA 1.633 53.572 52.037 -0.165 0.000 0.620 214 A CB -0.661 18.241 19.000 -0.163 0.000 0.822 214 A HN 0.503 nan 8.150 nan 0.000 0.443 215 I N -0.328 120.159 120.570 -0.138 0.000 2.315 215 I HA -0.233 3.933 4.170 -0.006 0.000 0.248 215 I C 2.883 179.011 176.117 0.019 0.000 1.117 215 I CA 0.975 62.224 61.300 -0.085 0.000 1.404 215 I CB -0.318 37.515 38.000 -0.278 0.000 1.071 215 I HN 0.345 nan 8.210 nan 0.000 0.419 216 A N 0.740 123.532 122.820 -0.047 0.000 1.969 216 A HA -0.046 4.270 4.320 -0.006 0.000 0.218 216 A C 2.502 180.088 177.584 0.004 0.000 1.169 216 A CA 1.580 53.613 52.037 -0.007 0.000 0.635 216 A CB -0.612 18.361 19.000 -0.045 0.000 0.810 216 A HN 0.416 nan 8.150 nan 0.000 0.445 217 A N -1.830 120.975 122.820 -0.025 0.000 2.014 217 A HA -0.125 4.191 4.320 -0.006 0.000 0.218 217 A C 2.072 179.619 177.584 -0.062 0.000 1.163 217 A CA 1.471 53.486 52.037 -0.036 0.000 0.652 217 A CB -0.720 18.254 19.000 -0.043 0.000 0.808 217 A HN 0.695 nan 8.150 nan 0.000 0.449 218 H N -2.029 116.935 119.070 -0.178 0.000 2.448 218 H HA 0.052 4.604 4.556 -0.007 0.000 0.292 218 H C -0.532 174.503 175.328 -0.489 0.000 1.035 218 H CA 0.977 56.813 56.048 -0.354 0.000 1.349 218 H CB 0.154 29.646 29.762 -0.450 0.000 1.425 218 H HN 0.454 nan 8.280 nan 0.000 0.539 219 Y N 2.053 122.402 120.300 0.082 0.000 2.805 219 Y HA 0.245 4.791 4.550 -0.007 0.000 0.339 219 Y C -1.557 174.339 175.900 -0.006 0.000 1.012 219 Y CA -2.719 55.405 58.100 0.040 0.000 1.262 219 Y CB 1.284 39.781 38.460 0.062 0.000 1.100 219 Y HN 0.144 nan 8.280 nan 0.000 0.559 220 P HA -0.220 nan 4.420 nan 0.000 0.218 220 P C 1.299 178.628 177.300 0.048 0.000 1.146 220 P CA 1.901 65.023 63.100 0.037 0.000 0.813 220 P CB 0.081 31.782 31.700 0.002 0.000 0.778 221 T N -4.104 110.493 114.554 0.072 0.000 3.160 221 T HA 0.071 4.418 4.350 -0.006 0.000 0.257 221 T C 0.844 175.565 174.700 0.034 0.000 1.147 221 T CA -0.054 62.074 62.100 0.046 0.000 1.064 221 T CB -0.648 68.247 68.868 0.045 0.000 0.949 221 T HN -0.156 nan 8.240 nan 0.000 0.526 222 I N 1.512 122.112 120.570 0.049 0.000 2.499 222 I HA 0.451 4.617 4.170 -0.006 0.000 0.296 222 I C -0.077 176.042 176.117 0.002 0.000 0.992 222 I CA -0.877 60.434 61.300 0.019 0.000 1.297 222 I CB 1.439 39.453 38.000 0.023 0.000 1.410 222 I HN -0.134 nan 8.210 nan 0.000 0.507 223 K N 4.045 124.438 120.400 -0.012 0.000 2.347 223 K HA 0.543 4.859 4.320 -0.006 0.000 0.262 223 K C -0.045 176.537 176.600 -0.031 0.000 1.052 223 K CA -0.214 56.063 56.287 -0.017 0.000 0.946 223 K CB 1.126 33.618 32.500 -0.014 0.000 1.220 223 K HN 0.724 nan 8.250 nan 0.000 0.450 224 G N 1.004 109.780 108.800 -0.041 0.000 2.395 224 G HA2 0.503 4.460 3.960 -0.006 0.000 0.283 224 G HA3 0.503 4.460 3.960 -0.006 0.000 0.283 224 G C -0.915 173.955 174.900 -0.050 0.000 1.178 224 G CA -0.426 44.638 45.100 -0.059 0.000 0.837 224 G HN 0.338 nan 8.290 nan 0.000 0.518 225 V N 2.072 121.965 119.914 -0.036 0.000 2.531 225 V HA 0.303 4.420 4.120 -0.006 0.000 0.301 225 V C -0.549 175.567 176.094 0.037 0.000 1.034 225 V CA -1.123 61.176 62.300 -0.002 0.000 0.865 225 V CB 1.889 33.721 31.823 0.014 0.000 0.995 225 V HN 0.762 nan 8.190 nan 0.000 0.424 226 N N 3.418 122.162 118.700 0.074 0.000 2.437 226 N HA 0.453 5.189 4.740 -0.006 0.000 0.259 226 N C -1.402 174.260 175.510 0.254 0.000 0.983 226 N CA -0.266 52.883 53.050 0.164 0.000 0.937 226 N CB 0.864 39.511 38.487 0.266 0.000 1.122 226 N HN 0.520 nan 8.380 nan 0.000 0.499 227 F N 3.349 123.328 119.950 0.047 0.000 2.444 227 F HA 0.545 5.068 4.527 -0.007 0.000 0.342 227 F C -0.237 175.567 175.800 0.006 0.000 1.121 227 F CA -0.392 57.623 58.000 0.024 0.000 0.997 227 F CB 0.910 39.907 39.000 -0.005 0.000 1.130 227 F HN 0.438 nan 8.300 nan 0.000 0.454 228 D N 3.650 123.694 120.400 -0.593 0.000 2.970 228 D HA 0.301 4.937 4.640 -0.006 0.000 0.344 228 D C -1.235 174.725 176.300 -0.565 0.000 1.365 228 D CA -0.408 53.293 54.000 -0.498 0.000 0.910 228 D CB 1.557 42.224 40.800 -0.223 0.000 1.445 228 D HN 0.470 nan 8.370 nan 0.000 0.532 229 L N 1.743 122.746 121.223 -0.366 0.000 2.426 229 L HA 0.174 4.510 4.340 -0.006 0.000 0.271 229 L C -1.318 175.421 176.870 -0.218 0.000 1.169 229 L CA -1.186 53.501 54.840 -0.256 0.000 0.836 229 L CB 0.559 42.528 42.059 -0.151 0.000 1.112 229 L HN 0.328 nan 8.230 nan 0.000 0.465 230 P HA -0.249 nan 4.420 nan 0.000 0.217 230 P C 1.315 178.596 177.300 -0.030 0.000 1.162 230 P CA 1.863 64.932 63.100 -0.052 0.000 0.901 230 P CB -0.031 31.675 31.700 0.010 0.000 0.793 231 H N -2.028 117.019 119.070 -0.039 0.000 2.457 231 H HA -0.029 4.522 4.556 -0.008 0.000 0.294 231 H C 1.446 176.755 175.328 -0.032 0.000 1.064 231 H CA 0.982 57.013 56.048 -0.027 0.000 1.330 231 H CB -1.220 28.537 29.762 -0.008 0.000 1.395 231 H HN -0.080 nan 8.280 nan 0.000 0.541 232 V N 1.009 120.549 119.914 -0.624 0.000 2.379 232 V HA -0.173 3.943 4.120 -0.006 0.000 0.245 232 V C 2.438 178.389 176.094 -0.240 0.000 1.044 232 V CA 1.228 63.268 62.300 -0.434 0.000 1.036 232 V CB -0.365 31.224 31.823 -0.390 0.000 0.664 232 V HN 0.426 nan 8.190 nan 0.000 0.453 233 I N 0.343 120.777 120.570 -0.226 0.000 2.226 233 I HA -0.166 4.000 4.170 -0.006 0.000 0.245 233 I C 2.531 178.512 176.117 -0.227 0.000 1.100 233 I CA 1.557 62.717 61.300 -0.234 0.000 1.374 233 I CB -1.263 36.649 38.000 -0.146 0.000 1.057 233 I HN 0.291 nan 8.210 nan 0.000 0.413 234 S N 0.428 116.051 115.700 -0.127 0.000 2.419 234 S HA -0.170 4.296 4.470 -0.006 0.000 0.233 234 S C 1.634 176.182 174.600 -0.086 0.000 1.016 234 S CA 1.076 59.227 58.200 -0.081 0.000 0.974 234 S CB -0.220 62.967 63.200 -0.021 0.000 0.786 234 S HN 0.532 nan 8.310 nan 0.000 0.492 235 E N 0.893 121.039 120.200 -0.090 0.000 2.478 235 E HA 0.280 4.626 4.350 -0.006 0.000 0.194 235 E C 0.455 176.993 176.600 -0.104 0.000 1.045 235 E CA -0.045 56.315 56.400 -0.068 0.000 0.868 235 E CB 0.186 29.870 29.700 -0.027 0.000 0.885 235 E HN 0.399 nan 8.360 nan 0.000 0.505 236 A N 2.981 125.689 122.820 -0.187 0.000 2.354 236 A HA 0.306 4.623 4.320 -0.006 0.000 0.269 236 A C -2.115 175.329 177.584 -0.234 0.000 1.109 236 A CA -1.322 50.581 52.037 -0.224 0.000 0.800 236 A CB 0.044 18.773 19.000 -0.450 0.000 1.045 236 A HN -0.061 nan 8.150 nan 0.000 0.489 237 P HA 0.186 nan 4.420 nan 0.000 0.276 237 P C -0.906 176.079 177.300 -0.524 0.000 1.244 237 P CA -0.365 62.511 63.100 -0.373 0.000 0.801 237 P CB 0.591 32.031 31.700 -0.434 0.000 1.006 238 Q N 0.785 120.349 119.800 -0.392 0.000 2.293 238 Q HA 0.412 4.748 4.340 -0.006 0.000 0.251 238 Q C -0.577 175.123 176.000 -0.500 0.000 0.930 238 Q CA 0.289 55.932 55.803 -0.267 0.000 0.893 238 Q CB 0.223 28.897 28.738 -0.108 0.000 1.215 238 Q HN 0.372 nan 8.270 nan 0.000 0.425 239 F N 1.295 121.258 119.950 0.021 0.000 2.577 239 F HA 0.446 4.979 4.527 0.010 0.000 0.318 239 F C -1.892 173.882 175.800 -0.044 0.000 1.065 239 F CA -2.507 55.484 58.000 -0.015 0.000 0.929 239 F CB 1.213 40.196 39.000 -0.029 0.000 1.237 239 F HN 0.307 nan 8.300 nan 0.000 0.468 240 P HA 0.291 nan 4.420 nan 0.000 0.276 240 P C 0.497 177.826 177.300 0.049 0.000 1.235 240 P CA 0.418 63.562 63.100 0.074 0.000 0.772 240 P CB 0.781 32.515 31.700 0.057 0.000 0.871 241 G N 1.371 110.183 108.800 0.019 0.000 2.168 241 G HA2 -0.200 3.756 3.960 -0.006 0.000 0.263 241 G HA3 -0.200 3.756 3.960 -0.006 0.000 0.263 241 G C 0.017 174.905 174.900 -0.019 0.000 0.977 241 G CA -0.024 45.076 45.100 -0.000 0.000 0.659 241 G HN 0.523 nan 8.290 nan 0.000 0.533 242 V N 0.764 120.665 119.914 -0.022 0.000 2.459 242 V HA 0.712 4.828 4.120 -0.006 0.000 0.295 242 V C 0.202 176.207 176.094 -0.148 0.000 1.029 242 V CA -0.165 62.083 62.300 -0.087 0.000 0.874 242 V CB 2.017 33.792 31.823 -0.081 0.000 0.985 242 V HN 0.247 nan 8.190 nan 0.000 0.438 243 T N 4.112 118.581 114.554 -0.141 0.000 2.791 243 T HA 0.438 4.784 4.350 -0.006 0.000 0.288 243 T C -0.465 174.183 174.700 -0.086 0.000 0.999 243 T CA -0.419 61.624 62.100 -0.095 0.000 0.952 243 T CB 0.228 69.084 68.868 -0.020 0.000 0.938 243 T HN 0.586 nan 8.240 nan 0.000 0.444 244 H N 1.768 120.880 119.070 0.069 0.000 2.582 244 H HA 0.524 5.072 4.556 -0.013 0.000 0.345 244 H C -0.347 175.024 175.328 0.072 0.000 1.104 244 H CA -0.308 55.782 56.048 0.070 0.000 1.390 244 H CB 1.213 31.004 29.762 0.049 0.000 1.461 244 H HN 0.271 nan 8.280 nan 0.000 0.551 245 V N 2.233 122.287 119.914 0.233 0.000 2.668 245 V HA 0.398 4.515 4.120 -0.006 0.000 0.304 245 V C 0.523 176.692 176.094 0.126 0.000 1.071 245 V CA -0.975 61.452 62.300 0.210 0.000 0.894 245 V CB 2.120 34.119 31.823 0.293 0.000 1.008 245 V HN 0.943 nan 8.190 nan 0.000 0.425 246 G N 1.602 110.426 108.800 0.039 0.000 2.410 246 G HA2 0.860 4.816 3.960 -0.006 0.000 0.330 246 G HA3 0.860 4.816 3.960 -0.006 0.000 0.330 246 G C 0.044 174.892 174.900 -0.087 0.000 1.142 246 G CA 0.104 45.127 45.100 -0.128 0.000 0.902 246 G HN 1.334 nan 8.290 nan 0.000 0.491 247 G N -0.308 108.328 108.800 -0.274 0.000 2.441 247 G HA2 0.397 4.353 3.960 -0.006 0.000 0.225 247 G HA3 0.397 4.353 3.960 -0.006 0.000 0.225 247 G C -2.076 172.747 174.900 -0.129 0.000 1.200 247 G CA -0.183 44.887 45.100 -0.051 0.000 0.947 247 G HN 0.784 nan 8.290 nan 0.000 0.484 248 D N 0.340 120.801 120.400 0.102 0.000 2.575 248 D HA 0.371 5.007 4.640 -0.006 0.000 0.250 248 D C 1.682 178.087 176.300 0.175 0.000 1.279 248 D CA -0.394 53.650 54.000 0.074 0.000 0.925 248 D CB 1.228 42.094 40.800 0.109 0.000 1.261 248 D HN 0.592 nan 8.370 nan 0.000 0.567 249 M N 1.267 120.907 119.600 0.068 0.000 2.279 249 M HA -0.043 4.434 4.480 -0.006 0.000 0.264 249 M C 0.479 176.612 176.300 -0.279 0.000 1.062 249 M CA 1.276 56.571 55.300 -0.008 0.000 1.099 249 M CB -0.438 32.050 32.600 -0.188 0.000 1.394 249 M HN 0.138 nan 8.290 nan 0.000 0.426 250 F N 1.632 121.577 119.950 -0.009 0.000 2.407 250 F HA 0.072 4.595 4.527 -0.006 0.000 0.299 250 F C 2.249 178.041 175.800 -0.014 0.000 1.097 250 F CA 1.033 58.999 58.000 -0.057 0.000 1.422 250 F CB -0.434 38.493 39.000 -0.122 0.000 1.067 250 F HN 0.164 nan 8.300 nan 0.000 0.539 251 K N 0.094 120.576 120.400 0.137 0.000 2.166 251 K HA 0.062 4.378 4.320 -0.006 0.000 0.201 251 K C 0.183 176.819 176.600 0.060 0.000 1.052 251 K CA 0.978 57.325 56.287 0.099 0.000 0.969 251 K CB 0.233 32.794 32.500 0.101 0.000 0.761 251 K HN 0.355 nan 8.250 nan 0.000 0.459 252 E N -0.638 119.588 120.200 0.043 0.000 2.412 252 E HA 0.171 4.517 4.350 -0.006 0.000 0.283 252 E C -1.270 175.249 176.600 -0.134 0.000 1.160 252 E CA -0.911 55.475 56.400 -0.023 0.000 0.918 252 E CB 0.854 30.545 29.700 -0.015 0.000 1.194 252 E HN -0.088 nan 8.360 nan 0.000 0.428 253 V N -1.638 118.117 119.914 -0.264 0.000 2.864 253 V HA 0.751 4.867 4.120 -0.006 0.000 0.314 253 V C -2.605 173.190 176.094 -0.498 0.000 1.073 253 V CA -2.344 59.578 62.300 -0.630 0.000 0.956 253 V CB 1.020 32.551 31.823 -0.486 0.000 1.023 253 V HN 0.661 nan 8.190 nan 0.000 0.435 254 P HA 0.158 nan 4.420 nan 0.000 0.267 254 P C -0.078 177.102 177.300 -0.200 0.000 1.200 254 P CA 0.414 63.319 63.100 -0.325 0.000 0.772 254 P CB 0.451 31.979 31.700 -0.286 0.000 0.855 255 S N 0.842 116.472 115.700 -0.118 0.000 2.580 255 S HA 0.649 5.115 4.470 -0.006 0.000 0.274 255 S C 0.157 174.722 174.600 -0.059 0.000 1.329 255 S CA 0.407 58.561 58.200 -0.077 0.000 1.036 255 S CB -0.276 62.892 63.200 -0.053 0.000 0.919 255 S HN 0.662 nan 8.310 nan 0.000 0.515 256 G N 1.925 110.700 108.800 -0.041 0.000 2.495 256 G HA2 0.311 4.267 3.960 -0.006 0.000 0.294 256 G HA3 0.311 4.267 3.960 -0.006 0.000 0.294 256 G C -0.625 174.270 174.900 -0.009 0.000 1.397 256 G CA -0.542 44.543 45.100 -0.025 0.000 0.790 256 G HN 0.564 nan 8.290 nan 0.000 0.486 257 D N -0.548 119.854 120.400 0.003 0.000 2.249 257 D HA 0.130 4.766 4.640 -0.006 0.000 0.205 257 D C 0.446 176.769 176.300 0.038 0.000 0.962 257 D CA 1.325 55.335 54.000 0.017 0.000 0.860 257 D CB 0.619 41.427 40.800 0.013 0.000 0.955 257 D HN 0.251 nan 8.370 nan 0.000 0.505 258 T N 0.385 114.966 114.554 0.045 0.000 2.956 258 T HA 0.469 4.815 4.350 -0.006 0.000 0.312 258 T C -0.529 174.208 174.700 0.062 0.000 1.151 258 T CA -0.522 61.624 62.100 0.078 0.000 1.024 258 T CB 2.381 71.332 68.868 0.138 0.000 1.140 258 T HN -0.176 nan 8.240 nan 0.000 0.473 259 I N 2.877 123.483 120.570 0.060 0.000 2.474 259 I HA 0.555 4.722 4.170 -0.006 0.000 0.294 259 I C -1.110 175.030 176.117 0.038 0.000 1.005 259 I CA -1.049 60.270 61.300 0.033 0.000 1.113 259 I CB 1.910 39.923 38.000 0.021 0.000 1.289 259 I HN 0.339 nan 8.210 nan 0.000 0.436 260 L N 7.587 128.829 121.223 0.031 0.000 2.341 260 L HA 0.628 4.964 4.340 -0.006 0.000 0.278 260 L C -1.074 175.798 176.870 0.004 0.000 1.005 260 L CA -0.155 54.704 54.840 0.030 0.000 0.818 260 L CB 1.458 43.535 42.059 0.030 0.000 1.259 260 L HN 0.536 nan 8.230 nan 0.000 0.418 261 M N 5.858 125.444 119.600 -0.023 0.000 2.060 261 M HA 0.346 4.822 4.480 -0.006 0.000 0.275 261 M C -1.023 175.272 176.300 -0.008 0.000 0.919 261 M CA -0.450 54.852 55.300 0.003 0.000 0.970 261 M CB 1.615 34.218 32.600 0.005 0.000 1.670 261 M HN 0.530 nan 8.290 nan 0.000 0.440 262 K N 2.693 123.105 120.400 0.020 0.000 2.213 262 K HA 0.209 4.525 4.320 -0.006 0.000 0.270 262 K C -0.574 176.116 176.600 0.149 0.000 1.002 262 K CA -0.024 56.260 56.287 -0.004 0.000 0.868 262 K CB 0.932 33.391 32.500 -0.067 0.000 1.093 262 K HN 0.649 nan 8.250 nan 0.000 0.454 263 W N 4.216 125.429 121.300 -0.145 0.000 5.538 263 W HA -0.247 4.408 4.660 -0.008 0.000 0.377 263 W C -0.021 176.516 176.519 0.029 0.000 1.406 263 W CA 0.126 57.289 57.345 -0.305 0.000 0.940 263 W CB -1.641 27.711 29.460 -0.180 0.000 2.536 263 W HN 0.579 nan 8.180 nan 0.000 1.504 264 I N -1.242 119.517 120.570 0.315 0.000 2.900 264 I HA -0.098 4.069 4.170 -0.006 0.000 0.251 264 I C 2.466 178.926 176.117 0.571 0.000 1.102 264 I CA 0.562 62.119 61.300 0.429 0.000 1.457 264 I CB -1.374 36.802 38.000 0.294 0.000 1.285 264 I HN -0.103 nan 8.210 nan 0.000 0.459 265 L N 1.193 122.693 121.223 0.461 0.000 2.079 265 L HA -0.246 4.090 4.340 -0.006 0.000 0.210 265 L C 2.626 179.820 176.870 0.541 0.000 1.081 265 L CA 1.978 57.129 54.840 0.519 0.000 0.752 265 L CB -1.125 41.217 42.059 0.472 0.000 0.896 265 L HN 0.525 nan 8.230 nan 0.000 0.433 266 H N -1.926 117.333 119.070 0.314 0.000 2.561 266 H HA -0.098 4.454 4.556 -0.007 0.000 0.278 266 H C 1.022 176.380 175.328 0.050 0.000 1.014 266 H CA 0.661 56.812 56.048 0.173 0.000 1.211 266 H CB -0.113 29.738 29.762 0.148 0.000 1.365 266 H HN 0.313 nan 8.280 nan 0.000 0.594 267 D N -0.128 120.392 120.400 0.201 0.000 2.348 267 D HA 0.020 4.657 4.640 -0.006 0.000 0.211 267 D C -0.330 175.616 176.300 -0.591 0.000 0.998 267 D CA 0.423 54.245 54.000 -0.296 0.000 0.873 267 D CB 0.153 40.810 40.800 -0.239 0.000 0.925 267 D HN 0.446 nan 8.370 nan 0.000 0.524 268 W N 0.597 121.978 121.300 0.135 0.000 2.902 268 W HA 0.365 5.021 4.660 -0.008 0.000 0.346 268 W C 0.552 177.106 176.519 0.059 0.000 1.139 268 W CA -1.000 56.379 57.345 0.057 0.000 1.139 268 W CB 0.341 29.908 29.460 0.178 0.000 1.439 268 W HN -0.363 nan 8.180 nan 0.000 0.558 269 S N 0.095 115.966 115.700 0.286 0.000 2.608 269 S HA 0.035 4.502 4.470 -0.006 0.000 0.261 269 S C 0.674 175.443 174.600 0.281 0.000 1.314 269 S CA -0.001 58.336 58.200 0.227 0.000 0.992 269 S CB 0.767 64.105 63.200 0.229 0.000 0.935 269 S HN 0.511 nan 8.310 nan 0.000 0.564 270 D N 0.500 121.015 120.400 0.192 0.000 2.123 270 D HA -0.138 4.498 4.640 -0.006 0.000 0.196 270 D C 1.911 178.322 176.300 0.185 0.000 0.992 270 D CA 1.701 55.803 54.000 0.170 0.000 0.833 270 D CB -0.460 40.406 40.800 0.109 0.000 0.954 270 D HN 0.706 nan 8.370 nan 0.000 0.455 271 Q N 0.332 120.237 119.800 0.174 0.000 2.050 271 Q HA -0.180 4.156 4.340 -0.006 0.000 0.202 271 Q C 1.863 177.927 176.000 0.106 0.000 0.980 271 Q CA 1.701 57.570 55.803 0.110 0.000 0.840 271 Q CB -0.486 28.287 28.738 0.059 0.000 0.898 271 Q HN 0.438 nan 8.270 nan 0.000 0.424 272 H N -1.474 117.649 119.070 0.088 0.000 2.353 272 H HA -0.092 4.460 4.556 -0.007 0.000 0.300 272 H C 2.150 177.617 175.328 0.232 0.000 1.090 272 H CA 1.734 57.810 56.048 0.046 0.000 1.327 272 H CB -0.456 29.301 29.762 -0.009 0.000 1.383 272 H HN 0.347 nan 8.280 nan 0.000 0.508 273 C N 0.232 119.766 119.300 0.390 0.000 2.435 273 C HA -0.042 4.414 4.460 -0.006 0.000 0.279 273 C C 3.020 178.169 174.990 0.264 0.000 1.321 273 C CA 0.733 59.955 59.018 0.339 0.000 1.752 273 C CB -1.103 26.839 27.740 0.337 0.000 1.959 273 C HN 0.692 nan 8.230 nan 0.000 0.500 274 A N 0.540 123.485 122.820 0.209 0.000 1.902 274 A HA -0.172 4.145 4.320 -0.006 0.000 0.217 274 A C 2.206 179.876 177.584 0.142 0.000 1.181 274 A CA 2.527 54.657 52.037 0.155 0.000 0.623 274 A CB -1.057 18.004 19.000 0.101 0.000 0.818 274 A HN 0.554 nan 8.150 nan 0.000 0.443 275 T N 0.076 114.712 114.554 0.138 0.000 2.737 275 T HA -0.116 4.230 4.350 -0.006 0.000 0.265 275 T C 1.861 176.663 174.700 0.170 0.000 1.038 275 T CA 1.471 63.651 62.100 0.132 0.000 1.144 275 T CB -0.402 68.536 68.868 0.117 0.000 0.866 275 T HN 0.303 nan 8.240 nan 0.000 0.434 276 L N 1.246 122.598 121.223 0.216 0.000 1.989 276 L HA 0.028 4.364 4.340 -0.006 0.000 0.211 276 L C 2.203 179.156 176.870 0.138 0.000 1.071 276 L CA 1.643 56.537 54.840 0.091 0.000 0.749 276 L CB -0.964 41.101 42.059 0.009 0.000 0.890 276 L HN 0.248 nan 8.230 nan 0.000 0.431 277 L N -0.363 120.991 121.223 0.218 0.000 2.127 277 L HA -0.225 4.111 4.340 -0.006 0.000 0.211 277 L C 2.699 179.777 176.870 0.346 0.000 1.089 277 L CA 1.325 56.361 54.840 0.326 0.000 0.757 277 L CB -0.709 41.589 42.059 0.399 0.000 0.899 277 L HN 0.380 nan 8.230 nan 0.000 0.434 278 K N 0.455 120.983 120.400 0.213 0.000 2.025 278 K HA -0.152 4.165 4.320 -0.006 0.000 0.207 278 K C 1.755 178.452 176.600 0.162 0.000 1.049 278 K CA 1.325 57.696 56.287 0.141 0.000 0.933 278 K CB -0.101 32.438 32.500 0.064 0.000 0.714 278 K HN 0.307 nan 8.250 nan 0.000 0.438 279 N N 0.898 119.672 118.700 0.124 0.000 2.223 279 N HA -0.138 4.598 4.740 -0.006 0.000 0.185 279 N C 2.005 177.570 175.510 0.092 0.000 1.016 279 N CA 1.090 54.188 53.050 0.080 0.000 0.863 279 N CB -0.715 37.790 38.487 0.030 0.000 0.983 279 N HN 0.226 nan 8.380 nan 0.000 0.429 280 C N 0.014 119.405 119.300 0.153 0.000 2.462 280 C HA -0.098 4.358 4.460 -0.006 0.000 0.278 280 C C 2.448 177.580 174.990 0.238 0.000 1.253 280 C CA 0.032 59.154 59.018 0.174 0.000 1.713 280 C CB -1.338 26.544 27.740 0.236 0.000 2.049 280 C HN 0.473 nan 8.230 nan 0.000 0.477 281 Y N 2.403 122.832 120.300 0.215 0.000 2.096 281 Y HA -0.296 4.250 4.550 -0.006 0.000 0.278 281 Y C 2.146 178.026 175.900 -0.033 0.000 1.192 281 Y CA 2.313 60.422 58.100 0.016 0.000 1.143 281 Y CB -0.402 37.905 38.460 -0.254 0.000 0.963 281 Y HN 0.409 nan 8.280 nan 0.000 0.505 282 D N -0.127 120.379 120.400 0.177 0.000 2.149 282 D HA -0.098 4.539 4.640 -0.006 0.000 0.201 282 D C 2.068 178.360 176.300 -0.013 0.000 0.972 282 D CA 1.330 55.377 54.000 0.079 0.000 0.835 282 D CB -0.560 40.297 40.800 0.096 0.000 0.966 282 D HN 0.466 nan 8.370 nan 0.000 0.476 283 A N 0.200 123.015 122.820 -0.009 0.000 2.239 283 A HA 0.111 4.427 4.320 -0.006 0.000 0.209 283 A C 1.019 178.575 177.584 -0.047 0.000 1.171 283 A CA 0.220 52.234 52.037 -0.039 0.000 0.768 283 A CB -0.258 18.706 19.000 -0.061 0.000 0.790 283 A HN 0.128 nan 8.150 nan 0.000 0.478 284 L N 0.457 121.639 121.223 -0.067 0.000 2.334 284 L HA 0.406 4.742 4.340 -0.006 0.000 0.270 284 L C -2.049 174.749 176.870 -0.120 0.000 1.018 284 L CA -2.469 52.327 54.840 -0.073 0.000 0.811 284 L CB 1.820 43.852 42.059 -0.045 0.000 1.271 284 L HN 0.049 nan 8.230 nan 0.000 0.443 285 P HA 0.128 nan 4.420 nan 0.000 0.279 285 P C 0.087 177.321 177.300 -0.110 0.000 1.282 285 P CA -0.397 62.665 63.100 -0.062 0.000 0.788 285 P CB 0.876 32.575 31.700 -0.001 0.000 1.139 286 A N 0.306 123.077 122.820 -0.083 0.000 1.948 286 A HA -0.216 4.100 4.320 -0.006 0.000 0.220 286 A C 1.282 178.656 177.584 -0.350 0.000 1.177 286 A CA 1.922 53.839 52.037 -0.200 0.000 0.636 286 A CB -1.687 17.234 19.000 -0.131 0.000 0.815 286 A HN 0.691 nan 8.150 nan 0.000 0.449 287 H N -1.285 117.762 119.070 -0.037 0.000 2.528 287 H HA 0.418 4.970 4.556 -0.007 0.000 0.282 287 H C 1.133 176.468 175.328 0.010 0.000 1.097 287 H CA -0.125 55.919 56.048 -0.006 0.000 1.121 287 H CB -0.030 29.731 29.762 -0.001 0.000 1.590 287 H HN 0.458 nan 8.280 nan 0.000 0.553 288 G N 0.965 109.801 108.800 0.060 0.000 2.634 288 G HA2 0.394 4.350 3.960 -0.006 0.000 0.255 288 G HA3 0.394 4.350 3.960 -0.006 0.000 0.255 288 G C -0.289 174.683 174.900 0.121 0.000 1.205 288 G CA -0.630 44.511 45.100 0.068 0.000 0.884 288 G HN 0.390 nan 8.290 nan 0.000 0.549 289 K N -1.782 118.695 120.400 0.130 0.000 2.533 289 K HA 0.641 4.957 4.320 -0.006 0.000 0.272 289 K C -1.796 174.856 176.600 0.086 0.000 0.985 289 K CA -0.951 55.429 56.287 0.155 0.000 0.876 289 K CB 2.023 34.593 32.500 0.116 0.000 1.452 289 K HN 0.279 nan 8.250 nan 0.000 0.439 290 V N 1.555 121.454 119.914 -0.024 0.000 2.483 290 V HA 0.420 4.537 4.120 -0.006 0.000 0.295 290 V C -0.896 175.071 176.094 -0.212 0.000 1.035 290 V CA -0.736 61.482 62.300 -0.137 0.000 0.896 290 V CB 1.715 33.353 31.823 -0.309 0.000 0.986 290 V HN 0.568 nan 8.190 nan 0.000 0.447 291 V N 6.410 126.223 119.914 -0.167 0.000 2.443 291 V HA 0.473 4.589 4.120 -0.006 0.000 0.293 291 V C -0.277 175.659 176.094 -0.263 0.000 1.021 291 V CA -0.436 61.737 62.300 -0.213 0.000 0.848 291 V CB 1.562 33.342 31.823 -0.072 0.000 0.998 291 V HN 0.613 nan 8.190 nan 0.000 0.424 292 L N 4.798 125.776 121.223 -0.409 0.000 2.360 292 L HA 0.714 5.051 4.340 -0.006 0.000 0.271 292 L C -0.580 176.106 176.870 -0.306 0.000 1.057 292 L CA -0.919 53.700 54.840 -0.368 0.000 0.803 292 L CB 1.994 43.725 42.059 -0.548 0.000 1.207 292 L HN 0.319 nan 8.230 nan 0.000 0.445 293 V N 2.418 122.198 119.914 -0.222 0.000 2.357 293 V HA 0.449 4.565 4.120 -0.006 0.000 0.281 293 V C -0.317 175.675 176.094 -0.169 0.000 1.015 293 V CA -0.495 61.680 62.300 -0.208 0.000 0.827 293 V CB 1.211 32.910 31.823 -0.208 0.000 1.018 293 V HN 0.738 nan 8.190 nan 0.000 0.432 294 Q N 1.879 121.618 119.800 -0.102 0.000 2.565 294 Q HA 0.512 4.848 4.340 -0.006 0.000 0.294 294 Q C -1.169 174.949 176.000 0.197 0.000 1.005 294 Q CA -0.560 55.271 55.803 0.047 0.000 0.771 294 Q CB 2.617 31.384 28.738 0.049 0.000 1.486 294 Q HN 0.645 nan 8.270 nan 0.000 0.422 295 C N 0.893 120.387 119.300 0.323 0.000 2.443 295 C HA 0.650 5.107 4.460 -0.006 0.000 0.369 295 C C 0.390 175.565 174.990 0.307 0.000 1.241 295 C CA -0.334 58.905 59.018 0.368 0.000 2.413 295 C CB -0.195 27.751 27.740 0.344 0.000 2.451 295 C HN 0.518 nan 8.230 nan 0.000 0.595 296 I N 2.045 122.740 120.570 0.208 0.000 2.478 296 I HA 0.252 4.418 4.170 -0.006 0.000 0.287 296 I C -0.502 175.620 176.117 0.009 0.000 1.042 296 I CA -0.340 60.991 61.300 0.052 0.000 1.067 296 I CB 1.149 38.941 38.000 -0.347 0.000 1.233 296 I HN 0.468 nan 8.210 nan 0.000 0.431 297 L N 8.398 129.571 121.223 -0.082 0.000 2.615 297 L HA 0.107 4.443 4.340 -0.006 0.000 0.271 297 L C -1.858 175.046 176.870 0.056 0.000 1.183 297 L CA -1.240 53.481 54.840 -0.198 0.000 0.933 297 L CB -0.189 41.338 42.059 -0.887 0.000 1.199 297 L HN 0.275 nan 8.230 nan 0.000 0.487 298 P HA 0.082 nan 4.420 nan 0.000 0.275 298 P C -0.561 176.953 177.300 0.357 0.000 1.228 298 P CA -0.301 62.920 63.100 0.201 0.000 0.786 298 P CB 1.387 33.158 31.700 0.120 0.000 0.927 299 V N 4.134 124.199 119.914 0.251 0.000 2.498 299 V HA 0.125 4.241 4.120 -0.006 0.000 0.279 299 V C 1.308 177.478 176.094 0.127 0.000 1.048 299 V CA -0.286 62.115 62.300 0.168 0.000 0.967 299 V CB -0.240 31.611 31.823 0.047 0.000 0.988 299 V HN 0.853 nan 8.190 nan 0.000 0.473 300 N N 3.362 122.131 118.700 0.116 0.000 2.678 300 N HA -0.129 4.607 4.740 -0.006 0.000 0.268 300 N C -1.920 173.655 175.510 0.109 0.000 1.010 300 N CA -0.256 52.849 53.050 0.093 0.000 0.784 300 N CB 0.068 38.583 38.487 0.047 0.000 0.905 300 N HN 0.626 nan 8.380 nan 0.000 0.552 301 P HA 0.228 nan 4.420 nan 0.000 0.279 301 P C -0.609 176.765 177.300 0.122 0.000 1.276 301 P CA -0.137 63.048 63.100 0.143 0.000 0.801 301 P CB 0.930 32.748 31.700 0.196 0.000 1.127 302 E N -0.793 119.464 120.200 0.095 0.000 2.222 302 E HA 0.522 4.868 4.350 -0.006 0.000 0.267 302 E C -0.519 176.137 176.600 0.093 0.000 0.963 302 E CA -1.119 55.328 56.400 0.079 0.000 0.837 302 E CB 1.599 31.328 29.700 0.049 0.000 1.183 302 E HN 0.488 nan 8.360 nan 0.000 0.403 303 A N 2.774 125.646 122.820 0.087 0.000 2.395 303 A HA 0.302 4.618 4.320 -0.006 0.000 0.286 303 A C -0.382 177.239 177.584 0.062 0.000 1.193 303 A CA -0.166 51.930 52.037 0.097 0.000 0.852 303 A CB -0.814 18.240 19.000 0.090 0.000 1.118 303 A HN 0.660 nan 8.150 nan 0.000 0.524 304 N N 1.422 120.153 118.700 0.051 0.000 2.927 304 N HA 0.488 5.224 4.740 -0.006 0.000 0.248 304 N C -2.986 172.520 175.510 -0.007 0.000 1.443 304 N CA -1.641 51.421 53.050 0.020 0.000 0.870 304 N CB 0.747 39.236 38.487 0.004 0.000 1.444 304 N HN -0.035 nan 8.380 nan 0.000 0.519 305 P HA -0.141 nan 4.420 nan 0.000 0.221 305 P C 0.911 178.154 177.300 -0.095 0.000 1.145 305 P CA 1.254 64.326 63.100 -0.047 0.000 0.795 305 P CB 0.238 31.924 31.700 -0.023 0.000 0.775 306 S N -0.650 114.999 115.700 -0.085 0.000 2.345 306 S HA -0.111 4.355 4.470 -0.006 0.000 0.219 306 S C 2.115 176.610 174.600 -0.174 0.000 1.031 306 S CA 1.761 59.901 58.200 -0.100 0.000 0.984 306 S CB -0.927 62.230 63.200 -0.072 0.000 0.874 306 S HN 0.245 nan 8.310 nan 0.000 0.451 307 S N 1.249 116.833 115.700 -0.194 0.000 2.345 307 S HA -0.135 4.331 4.470 -0.006 0.000 0.220 307 S C 1.991 176.197 174.600 -0.657 0.000 1.031 307 S CA 1.147 59.088 58.200 -0.432 0.000 0.996 307 S CB -1.086 62.016 63.200 -0.163 0.000 0.882 307 S HN 0.657 nan 8.310 nan 0.000 0.445 308 Q N 1.389 121.057 119.800 -0.220 0.000 2.133 308 Q HA -0.092 4.244 4.340 -0.006 0.000 0.208 308 Q C 2.441 178.185 176.000 -0.426 0.000 0.991 308 Q CA 1.529 57.276 55.803 -0.093 0.000 0.867 308 Q CB -0.991 27.725 28.738 -0.036 0.000 0.911 308 Q HN 0.775 nan 8.270 nan 0.000 0.417 309 G N 0.182 108.722 108.800 -0.433 0.000 2.440 309 G HA2 -0.235 3.721 3.960 -0.006 0.000 0.218 309 G HA3 -0.235 3.721 3.960 -0.006 0.000 0.218 309 G C 1.477 176.262 174.900 -0.193 0.000 1.154 309 G CA 1.052 45.927 45.100 -0.375 0.000 0.767 309 G HN 0.255 nan 8.290 nan 0.000 0.552 310 V N 0.399 120.153 119.914 -0.266 0.000 2.548 310 V HA -0.044 4.072 4.120 -0.006 0.000 0.249 310 V C 2.433 178.484 176.094 -0.072 0.000 1.055 310 V CA 1.121 63.315 62.300 -0.176 0.000 1.065 310 V CB -0.599 31.051 31.823 -0.289 0.000 0.681 310 V HN 0.277 nan 8.190 nan 0.000 0.462 311 F N -0.044 119.942 119.950 0.059 0.000 2.259 311 F HA 0.002 4.525 4.527 -0.006 0.000 0.298 311 F C 2.333 178.244 175.800 0.185 0.000 1.088 311 F CA 0.822 58.880 58.000 0.097 0.000 1.358 311 F CB -1.284 37.776 39.000 0.100 0.000 1.040 311 F HN 0.283 nan 8.300 nan 0.000 0.505 312 H N -0.743 118.450 119.070 0.205 0.000 2.319 312 H HA -0.124 4.428 4.556 -0.007 0.000 0.299 312 H C 2.268 177.671 175.328 0.126 0.000 1.092 312 H CA 1.487 57.624 56.048 0.149 0.000 1.302 312 H CB -0.125 29.704 29.762 0.111 0.000 1.373 312 H HN 0.043 nan 8.280 nan 0.000 0.497 313 V N 0.840 120.895 119.914 0.236 0.000 2.515 313 V HA -0.219 3.897 4.120 -0.006 0.000 0.250 313 V C 1.941 178.061 176.094 0.044 0.000 1.058 313 V CA 1.948 64.310 62.300 0.104 0.000 1.064 313 V CB -0.408 31.477 31.823 0.104 0.000 0.675 313 V HN 0.434 nan 8.190 nan 0.000 0.461 314 D N -0.228 120.238 120.400 0.110 0.000 2.097 314 D HA -0.188 4.448 4.640 -0.006 0.000 0.195 314 D C 2.150 178.466 176.300 0.026 0.000 0.989 314 D CA 1.405 55.445 54.000 0.066 0.000 0.827 314 D CB -0.080 40.805 40.800 0.142 0.000 0.966 314 D HN 0.142 nan 8.370 nan 0.000 0.456 315 M N 0.020 119.684 119.600 0.106 0.000 2.117 315 M HA -0.063 4.414 4.480 -0.006 0.000 0.262 315 M C 2.393 178.698 176.300 0.008 0.000 1.065 315 M CA 0.911 56.283 55.300 0.121 0.000 1.114 315 M CB -0.838 31.920 32.600 0.263 0.000 1.361 315 M HN 0.224 nan 8.290 nan 0.000 0.408 316 I N -0.189 120.399 120.570 0.029 0.000 2.208 316 I HA -0.342 3.825 4.170 -0.006 0.000 0.245 316 I C 2.386 178.296 176.117 -0.344 0.000 1.097 316 I CA 1.039 62.261 61.300 -0.129 0.000 1.363 316 I CB -0.290 37.720 38.000 0.018 0.000 1.051 316 I HN 0.242 nan 8.210 nan 0.000 0.413 317 M N -0.437 118.997 119.600 -0.277 0.000 2.159 317 M HA -0.171 4.305 4.480 -0.006 0.000 0.263 317 M C 2.365 178.464 176.300 -0.334 0.000 1.063 317 M CA 1.586 56.678 55.300 -0.347 0.000 1.110 317 M CB -1.212 31.188 32.600 -0.333 0.000 1.374 317 M HN 0.261 nan 8.290 nan 0.000 0.411 318 L N 0.812 121.869 121.223 -0.277 0.000 2.056 318 L HA -0.025 4.311 4.340 -0.006 0.000 0.207 318 L C 2.454 179.099 176.870 -0.376 0.000 1.078 318 L CA 2.123 56.812 54.840 -0.251 0.000 0.749 318 L CB -1.058 40.910 42.059 -0.152 0.000 0.901 318 L HN 0.222 nan 8.230 nan 0.000 0.433 319 A N -1.534 120.910 122.820 -0.626 0.000 1.933 319 A HA -0.178 4.138 4.320 -0.006 0.000 0.218 319 A C 1.971 179.114 177.584 -0.735 0.000 1.175 319 A CA 1.861 53.345 52.037 -0.921 0.000 0.628 319 A CB -0.665 17.257 19.000 -1.797 0.000 0.814 319 A HN 0.729 nan 8.150 nan 0.000 0.444 320 H N -1.607 117.226 119.070 -0.395 0.000 2.695 320 H HA 0.186 4.739 4.556 -0.006 0.000 0.267 320 H C -0.103 174.906 175.328 -0.530 0.000 0.973 320 H CA -0.082 55.715 56.048 -0.419 0.000 1.223 320 H CB -0.136 29.317 29.762 -0.514 0.000 1.442 320 H HN 0.350 nan 8.280 nan 0.000 0.478 321 N N 2.554 121.003 118.700 -0.419 0.000 2.489 321 N HA 0.189 4.925 4.740 -0.006 0.000 0.284 321 N C -2.461 172.791 175.510 -0.429 0.000 1.158 321 N CA -1.756 50.972 53.050 -0.536 0.000 0.965 321 N CB 0.877 38.997 38.487 -0.611 0.000 1.195 321 N HN -0.073 nan 8.380 nan 0.000 0.506 322 P HA 0.130 nan 4.420 nan 0.000 0.244 322 P C 0.582 177.736 177.300 -0.244 0.000 1.723 322 P CA 0.430 63.332 63.100 -0.331 0.000 1.110 322 P CB -0.329 31.163 31.700 -0.348 0.000 1.972 323 G N 1.541 110.239 108.800 -0.170 0.000 2.179 323 G HA2 -0.203 3.753 3.960 -0.006 0.000 0.260 323 G HA3 -0.203 3.753 3.960 -0.006 0.000 0.260 323 G C 0.665 175.513 174.900 -0.087 0.000 0.977 323 G CA -0.342 44.709 45.100 -0.081 0.000 0.641 323 G HN 0.749 nan 8.290 nan 0.000 0.533 324 G N 0.189 108.873 108.800 -0.193 0.000 2.474 324 G HA2 0.556 4.512 3.960 -0.006 0.000 0.233 324 G HA3 0.556 4.512 3.960 -0.006 0.000 0.233 324 G C 0.303 175.121 174.900 -0.138 0.000 1.278 324 G CA 0.800 45.786 45.100 -0.190 0.000 0.861 324 G HN 1.517 nan 8.290 nan 0.000 0.567 325 R N 0.525 120.981 120.500 -0.073 0.000 2.709 325 R HA 0.363 4.700 4.340 -0.006 0.000 0.270 325 R C -1.368 174.942 176.300 0.016 0.000 1.038 325 R CA -1.045 55.028 56.100 -0.046 0.000 0.872 325 R CB 1.100 31.383 30.300 -0.028 0.000 1.259 325 R HN 0.347 nan 8.270 nan 0.000 0.473 326 E N 1.769 121.981 120.200 0.019 0.000 2.349 326 E HA 0.392 4.738 4.350 -0.006 0.000 0.262 326 E C -0.454 176.095 176.600 -0.085 0.000 1.088 326 E CA -0.503 55.933 56.400 0.060 0.000 0.899 326 E CB 1.142 30.886 29.700 0.073 0.000 1.044 326 E HN 0.401 nan 8.360 nan 0.000 0.420 327 R N 0.923 121.328 120.500 -0.158 0.000 2.795 327 R HA 0.370 4.706 4.340 -0.006 0.000 0.275 327 R C -0.742 175.396 176.300 -0.270 0.000 0.981 327 R CA -0.840 55.047 56.100 -0.354 0.000 0.917 327 R CB 1.142 30.973 30.300 -0.781 0.000 1.202 327 R HN 0.388 nan 8.270 nan 0.000 0.469 328 Y N 1.055 121.309 120.300 -0.076 0.000 2.326 328 Y HA -0.040 4.506 4.550 -0.006 0.000 0.333 328 Y C 1.874 177.793 175.900 0.032 0.000 1.240 328 Y CA 0.045 58.146 58.100 0.001 0.000 1.365 328 Y CB 0.702 39.165 38.460 0.004 0.000 1.289 328 Y HN 0.739 nan 8.280 nan 0.000 0.548 329 E N 2.068 122.409 120.200 0.234 0.000 2.114 329 E HA -0.323 4.023 4.350 -0.006 0.000 0.199 329 E C 1.928 178.656 176.600 0.213 0.000 1.008 329 E CA 2.142 58.677 56.400 0.226 0.000 0.810 329 E CB 0.014 29.740 29.700 0.044 0.000 0.739 329 E HN 0.787 nan 8.360 nan 0.000 0.456 330 R N 0.212 120.799 120.500 0.145 0.000 2.152 330 R HA -0.132 4.204 4.340 -0.006 0.000 0.232 330 R C 1.810 178.163 176.300 0.089 0.000 1.117 330 R CA 1.721 57.879 56.100 0.095 0.000 0.981 330 R CB -0.324 30.006 30.300 0.049 0.000 0.870 330 R HN 0.262 nan 8.270 nan 0.000 0.451 331 E N 0.163 120.409 120.200 0.077 0.000 2.158 331 E HA -0.068 4.278 4.350 -0.006 0.000 0.191 331 E C 1.484 178.093 176.600 0.014 0.000 0.982 331 E CA 0.743 57.145 56.400 0.002 0.000 0.823 331 E CB -0.087 29.568 29.700 -0.075 0.000 0.766 331 E HN 0.275 nan 8.360 nan 0.000 0.468 332 F N 1.952 121.989 119.950 0.146 0.000 2.146 332 F HA -0.147 4.377 4.527 -0.007 0.000 0.298 332 F C 2.418 178.292 175.800 0.123 0.000 1.096 332 F CA 1.212 59.353 58.000 0.235 0.000 1.275 332 F CB -0.399 38.766 39.000 0.275 0.000 1.008 332 F HN -0.031 nan 8.300 nan 0.000 0.480 333 Q N -0.174 119.761 119.800 0.224 0.000 2.061 333 Q HA -0.203 4.133 4.340 -0.006 0.000 0.204 333 Q C 2.526 178.503 176.000 -0.039 0.000 0.984 333 Q CA 1.586 57.399 55.803 0.015 0.000 0.846 333 Q CB -0.618 28.146 28.738 0.043 0.000 0.902 333 Q HN 0.425 nan 8.270 nan 0.000 0.421 334 A N 1.096 123.929 122.820 0.022 0.000 1.908 334 A HA -0.168 4.148 4.320 -0.006 0.000 0.218 334 A C 2.110 179.704 177.584 0.016 0.000 1.181 334 A CA 1.171 53.215 52.037 0.012 0.000 0.627 334 A CB -0.708 18.307 19.000 0.026 0.000 0.818 334 A HN 0.286 nan 8.150 nan 0.000 0.445 335 L N -0.966 120.293 121.223 0.060 0.000 2.083 335 L HA -0.195 4.142 4.340 -0.006 0.000 0.209 335 L C 3.100 180.005 176.870 0.058 0.000 1.083 335 L CA 0.980 55.890 54.840 0.116 0.000 0.752 335 L CB -0.555 41.656 42.059 0.254 0.000 0.899 335 L HN 0.462 nan 8.230 nan 0.000 0.433 336 A N 0.100 122.791 122.820 -0.215 0.000 1.855 336 A HA -0.194 4.122 4.320 -0.006 0.000 0.215 336 A C 2.392 179.948 177.584 -0.046 0.000 1.191 336 A CA 1.362 53.118 52.037 -0.468 0.000 0.613 336 A CB -0.491 17.655 19.000 -1.424 0.000 0.829 336 A HN 0.269 nan 8.150 nan 0.000 0.442 337 R N -0.967 119.481 120.500 -0.085 0.000 2.096 337 R HA -0.156 4.180 4.340 -0.006 0.000 0.240 337 R C 2.357 178.640 176.300 -0.029 0.000 1.139 337 R CA 1.345 57.425 56.100 -0.034 0.000 0.952 337 R CB -0.796 29.484 30.300 -0.033 0.000 0.854 337 R HN 0.556 nan 8.270 nan 0.000 0.436 338 G N 0.350 109.144 108.800 -0.010 0.000 2.450 338 G HA2 -0.236 3.720 3.960 -0.006 0.000 0.220 338 G HA3 -0.236 3.720 3.960 -0.006 0.000 0.220 338 G C 1.367 176.245 174.900 -0.037 0.000 1.130 338 G CA 0.802 45.895 45.100 -0.013 0.000 0.760 338 G HN 0.438 nan 8.290 nan 0.000 0.557 339 A N -0.899 121.927 122.820 0.009 0.000 2.178 339 A HA 0.494 4.810 4.320 -0.006 0.000 0.211 339 A C 1.969 179.301 177.584 -0.420 0.000 1.157 339 A CA 1.378 53.385 52.037 -0.050 0.000 0.780 339 A CB -0.131 19.020 19.000 0.253 0.000 0.828 339 A HN 1.518 nan 8.150 nan 0.000 0.476 340 G N -2.176 106.415 108.800 -0.349 0.000 2.229 340 G HA2 -0.154 3.802 3.960 -0.006 0.000 0.189 340 G HA3 -0.154 3.802 3.960 -0.006 0.000 0.189 340 G C 0.010 174.739 174.900 -0.285 0.000 1.000 340 G CA -0.220 44.548 45.100 -0.553 0.000 0.663 340 G HN 0.255 nan 8.290 nan 0.000 0.493 341 F N 1.750 121.723 119.950 0.038 0.000 2.459 341 F HA 0.452 4.975 4.527 -0.007 0.000 0.346 341 F C 1.971 177.771 175.800 -0.001 0.000 1.128 341 F CA 1.111 59.167 58.000 0.093 0.000 1.268 341 F CB 1.386 40.409 39.000 0.038 0.000 1.161 341 F HN 0.086 nan 8.300 nan 0.000 0.583 342 T N -1.574 113.097 114.554 0.196 0.000 2.990 342 T HA 0.385 4.732 4.350 -0.006 0.000 0.250 342 T C 0.579 175.332 174.700 0.089 0.000 1.041 342 T CA 0.228 62.387 62.100 0.098 0.000 1.010 342 T CB -0.013 68.896 68.868 0.068 0.000 1.003 342 T HN 0.693 nan 8.240 nan 0.000 0.499 343 G N 0.547 109.423 108.800 0.128 0.000 2.542 343 G HA2 0.616 4.572 3.960 -0.006 0.000 0.311 343 G HA3 0.616 4.572 3.960 -0.006 0.000 0.311 343 G C -1.700 173.264 174.900 0.108 0.000 1.298 343 G CA -0.647 44.514 45.100 0.102 0.000 0.973 343 G HN 0.282 nan 8.290 nan 0.000 0.487 344 V N 0.905 120.875 119.914 0.094 0.000 2.760 344 V HA 0.708 4.824 4.120 -0.006 0.000 0.309 344 V C -0.415 175.754 176.094 0.124 0.000 1.077 344 V CA -0.956 61.429 62.300 0.141 0.000 0.910 344 V CB 2.081 33.965 31.823 0.102 0.000 1.008 344 V HN 0.879 nan 8.190 nan 0.000 0.424 345 K N 2.262 122.743 120.400 0.134 0.000 2.581 345 K HA 0.634 4.951 4.320 -0.006 0.000 0.249 345 K C -1.229 175.432 176.600 0.102 0.000 0.966 345 K CA -0.223 56.129 56.287 0.108 0.000 0.811 345 K CB 2.016 34.577 32.500 0.102 0.000 1.223 345 K HN 0.695 nan 8.250 nan 0.000 0.438 346 S N 2.030 117.802 115.700 0.120 0.000 2.437 346 S HA 0.422 4.888 4.470 -0.006 0.000 0.305 346 S C -0.946 173.858 174.600 0.339 0.000 1.109 346 S CA -0.560 57.745 58.200 0.175 0.000 1.099 346 S CB 1.736 64.978 63.200 0.071 0.000 1.004 346 S HN 0.554 nan 8.310 nan 0.000 0.475 347 T N 3.310 118.059 114.554 0.325 0.000 2.809 347 T HA 0.302 4.648 4.350 -0.006 0.000 0.284 347 T C -0.762 173.999 174.700 0.102 0.000 0.992 347 T CA -0.387 61.856 62.100 0.238 0.000 0.957 347 T CB 0.379 69.318 68.868 0.118 0.000 0.942 347 T HN 0.534 nan 8.240 nan 0.000 0.439 348 Y N 4.605 124.683 120.300 -0.371 0.000 2.497 348 Y HA 0.184 4.730 4.550 -0.006 0.000 0.334 348 Y C 0.419 176.017 175.900 -0.504 0.000 1.199 348 Y CA -0.310 57.127 58.100 -1.105 0.000 1.425 348 Y CB 0.282 37.957 38.460 -1.308 0.000 1.291 348 Y HN 0.520 nan 8.280 nan 0.000 0.562 349 I N 4.110 123.944 120.570 -1.226 0.000 3.523 349 I HA 0.157 4.323 4.170 -0.006 0.000 0.244 349 I C -0.881 174.816 176.117 -0.700 0.000 1.110 349 I CA 0.281 61.155 61.300 -0.710 0.000 1.517 349 I CB -0.521 37.194 38.000 -0.476 0.000 1.505 349 I HN 0.583 nan 8.210 nan 0.000 0.460 350 Y N -0.182 119.461 120.300 -1.095 0.000 2.661 350 Y HA 0.514 5.060 4.550 -0.006 0.000 0.339 350 Y C -0.186 175.430 175.900 -0.473 0.000 1.186 350 Y CA -0.914 56.797 58.100 -0.648 0.000 1.137 350 Y CB 0.924 39.158 38.460 -0.378 0.000 1.354 350 Y HN 0.226 nan 8.280 nan 0.000 0.469 351 A N 4.249 126.700 122.820 -0.615 0.000 2.261 351 A HA -0.265 4.051 4.320 -0.006 0.000 0.282 351 A C 0.816 178.323 177.584 -0.130 0.000 1.403 351 A CA 1.592 53.408 52.037 -0.367 0.000 0.753 351 A CB -1.845 16.932 19.000 -0.371 0.000 1.125 351 A HN 1.330 nan 8.150 nan 0.000 0.358 352 N N -3.718 115.003 118.700 0.035 0.000 2.900 352 N HA -0.232 4.504 4.740 -0.006 0.000 0.240 352 N C 0.196 175.773 175.510 0.112 0.000 0.953 352 N CA 1.904 55.063 53.050 0.182 0.000 0.950 352 N CB -1.716 36.860 38.487 0.148 0.000 1.102 352 N HN 2.018 nan 8.380 nan 0.000 0.593 353 A N -0.238 122.458 122.820 -0.207 0.000 2.289 353 A HA 0.553 4.869 4.320 -0.006 0.000 0.298 353 A C -0.405 176.940 177.584 -0.399 0.000 1.208 353 A CA -0.249 51.659 52.037 -0.215 0.000 0.845 353 A CB 0.303 19.134 19.000 -0.282 0.000 1.125 353 A HN 0.268 nan 8.150 nan 0.000 0.517 354 W N 1.176 122.360 121.300 -0.193 0.000 2.666 354 W HA 0.588 5.244 4.660 -0.007 0.000 0.334 354 W C 0.122 176.475 176.519 -0.276 0.000 1.051 354 W CA -0.290 56.945 57.345 -0.183 0.000 1.224 354 W CB 2.080 31.498 29.460 -0.071 0.000 1.405 354 W HN 0.829 nan 8.180 nan 0.000 0.513 355 A N 4.439 127.209 122.820 -0.083 0.000 2.253 355 A HA 0.714 5.031 4.320 -0.006 0.000 0.316 355 A C -0.816 176.628 177.584 -0.233 0.000 1.327 355 A CA -0.520 51.319 52.037 -0.329 0.000 0.917 355 A CB -0.180 18.411 19.000 -0.682 0.000 1.162 355 A HN 0.608 nan 8.150 nan 0.000 0.535 356 I N 2.260 122.653 120.570 -0.296 0.000 2.339 356 I HA 0.275 4.441 4.170 -0.006 0.000 0.290 356 I C 0.051 175.981 176.117 -0.312 0.000 0.994 356 I CA -0.215 60.924 61.300 -0.269 0.000 1.191 356 I CB 1.686 39.425 38.000 -0.435 0.000 1.343 356 I HN 0.629 nan 8.210 nan 0.000 0.458 357 E N 5.752 125.886 120.200 -0.110 0.000 2.134 357 E HA 0.388 4.734 4.350 -0.006 0.000 0.278 357 E C -1.347 175.358 176.600 0.175 0.000 0.959 357 E CA -0.616 55.761 56.400 -0.038 0.000 0.783 357 E CB 1.594 31.328 29.700 0.057 0.000 1.095 357 E HN 0.266 nan 8.360 nan 0.000 0.399 358 F N 2.248 122.078 119.950 -0.201 0.000 2.361 358 F HA 0.200 4.724 4.527 -0.006 0.000 0.364 358 F C 0.756 176.477 175.800 -0.133 0.000 1.117 358 F CA -1.163 56.650 58.000 -0.312 0.000 1.071 358 F CB 1.107 39.577 39.000 -0.883 0.000 1.188 358 F HN 0.199 nan 8.300 nan 0.000 0.464 359 T N 0.975 115.703 114.554 0.289 0.000 2.895 359 T HA 0.569 4.915 4.350 -0.006 0.000 0.283 359 T C 0.070 175.044 174.700 0.457 0.000 1.014 359 T CA -1.019 61.279 62.100 0.330 0.000 1.037 359 T CB 2.189 71.172 68.868 0.193 0.000 1.006 359 T HN 0.376 nan 8.240 nan 0.000 0.468 360 K N 0.000 120.600 120.400 0.334 0.000 2.780 360 K HA 0.000 4.316 4.320 -0.006 0.000 0.191 360 K CA 0.000 56.378 56.287 0.151 0.000 0.838 360 K CB 0.000 32.444 32.500 -0.093 0.000 1.064 360 K HN 0.000 nan 8.250 nan 0.000 0.543