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 1q3w_1_A DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSGXXXX EVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SYICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPNXXXXKFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHARI DATA SEQUENCE QA 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.587 174.600 -0.022 0.000 1.055 35 S CA 0.000 58.193 58.200 -0.011 0.000 1.107 35 S CB 0.000 63.197 63.200 -0.005 0.000 0.593 36 K N 1.239 121.626 120.400 -0.022 0.000 2.448 36 K HA 0.404 4.720 4.320 -0.006 0.000 0.278 36 K C -1.092 175.472 176.600 -0.061 0.000 1.009 36 K CA -0.126 56.137 56.287 -0.040 0.000 0.995 36 K CB 0.285 32.765 32.500 -0.033 0.000 0.917 36 K HN 0.548 nan 8.250 nan 0.000 0.481 37 V N 4.003 123.858 119.914 -0.098 0.000 2.487 37 V HA 0.203 4.319 4.120 -0.006 0.000 0.298 37 V C -0.525 175.425 176.094 -0.241 0.000 1.028 37 V CA -0.724 61.485 62.300 -0.151 0.000 0.860 37 V CB 2.033 33.783 31.823 -0.122 0.000 0.991 37 V HN 0.856 nan 8.190 nan 0.000 0.427 38 T N 3.459 117.755 114.554 -0.430 0.000 2.771 38 T HA 0.489 4.835 4.350 -0.006 0.000 0.281 38 T C -0.075 174.237 174.700 -0.646 0.000 0.982 38 T CA -0.258 61.497 62.100 -0.574 0.000 0.978 38 T CB 1.262 69.635 68.868 -0.825 0.000 0.930 38 T HN 0.653 nan 8.240 nan 0.000 0.447 39 T N 3.281 117.579 114.554 -0.426 0.000 2.812 39 T HA 0.664 5.010 4.350 -0.006 0.000 0.282 39 T C -0.068 174.419 174.700 -0.356 0.000 0.990 39 T CA -0.626 61.258 62.100 -0.359 0.000 0.960 39 T CB 1.063 69.786 68.868 -0.241 0.000 0.948 39 T HN 0.578 nan 8.240 nan 0.000 0.438 40 V N 0.792 120.461 119.914 -0.408 0.000 3.158 40 V HA 0.915 5.031 4.120 -0.006 0.000 0.311 40 V C -0.977 174.886 176.094 -0.384 0.000 1.181 40 V CA -0.965 61.043 62.300 -0.487 0.000 1.054 40 V CB 2.050 33.268 31.823 -1.008 0.000 1.085 40 V HN 0.524 nan 8.190 nan 0.000 0.446 41 V N 1.657 121.377 119.914 -0.324 0.000 2.350 41 V HA 0.873 4.989 4.120 -0.006 0.000 0.285 41 V C 0.412 176.404 176.094 -0.170 0.000 1.014 41 V CA 0.308 62.481 62.300 -0.210 0.000 0.831 41 V CB 0.765 32.511 31.823 -0.127 0.000 1.000 41 V HN 1.433 nan 8.190 nan 0.000 0.433 42 A N 3.500 126.222 122.820 -0.164 0.000 2.354 42 A HA 0.875 5.191 4.320 -0.006 0.000 0.321 42 A C 0.030 177.559 177.584 -0.092 0.000 1.125 42 A CA -0.594 51.405 52.037 -0.063 0.000 0.799 42 A CB 1.475 20.512 19.000 0.061 0.000 1.293 42 A HN 0.616 nan 8.150 nan 0.000 0.452 43 T N 3.218 117.603 114.554 -0.280 0.000 2.817 43 T HA 0.470 4.816 4.350 -0.006 0.000 0.293 43 T C -2.541 172.089 174.700 -0.117 0.000 0.964 43 T CA -0.628 61.273 62.100 -0.331 0.000 1.085 43 T CB 0.828 69.220 68.868 -0.793 0.000 0.921 43 T HN 0.375 nan 8.240 nan 0.000 0.502 44 P HA 0.104 nan 4.420 nan 0.000 0.266 44 P C 1.142 178.528 177.300 0.144 0.000 1.195 44 P CA 0.022 63.203 63.100 0.135 0.000 0.768 44 P CB 0.422 32.182 31.700 0.100 0.000 0.838 45 G N 2.719 111.565 108.800 0.076 0.000 2.442 45 G HA2 -0.238 3.718 3.960 -0.006 0.000 0.219 45 G HA3 -0.238 3.718 3.960 -0.006 0.000 0.219 45 G C 0.886 175.843 174.900 0.096 0.000 1.141 45 G CA 0.789 45.974 45.100 0.143 0.000 0.763 45 G HN 0.688 nan 8.290 nan 0.000 0.554 46 Q N -0.784 119.038 119.800 0.036 0.000 2.313 46 Q HA 0.246 4.582 4.340 -0.006 0.000 0.263 46 Q C 1.575 177.596 176.000 0.036 0.000 0.820 46 Q CA 0.414 56.232 55.803 0.026 0.000 0.974 46 Q CB 0.073 28.806 28.738 -0.009 0.000 1.156 46 Q HN 0.269 nan 8.270 nan 0.000 0.517 47 G N 2.711 111.532 108.800 0.034 0.000 2.447 47 G HA2 0.345 4.301 3.960 -0.006 0.000 0.269 47 G HA3 0.345 4.301 3.960 -0.006 0.000 0.269 47 G C -2.307 172.625 174.900 0.054 0.000 1.455 47 G CA -0.614 44.509 45.100 0.038 0.000 1.061 47 G HN 0.122 nan 8.290 nan 0.000 0.545 48 P HA 0.191 nan 4.420 nan 0.000 0.279 48 P C -0.472 176.864 177.300 0.060 0.000 1.252 48 P CA -0.596 62.536 63.100 0.053 0.000 0.811 48 P CB 0.733 32.458 31.700 0.042 0.000 1.035 49 D N 2.268 122.707 120.400 0.065 0.000 2.669 49 D HA -0.064 4.572 4.640 -0.006 0.000 0.229 49 D C -0.429 175.897 176.300 0.042 0.000 1.092 49 D CA 0.315 54.353 54.000 0.063 0.000 1.175 49 D CB -0.402 40.440 40.800 0.070 0.000 1.133 49 D HN -0.011 nan 8.370 nan 0.000 0.471 50 R N 2.665 123.190 120.500 0.041 0.000 2.278 50 R HA 0.313 4.649 4.340 -0.006 0.000 0.322 50 R C -2.424 173.891 176.300 0.025 0.000 1.058 50 R CA -2.193 53.926 56.100 0.031 0.000 0.991 50 R CB 0.878 31.199 30.300 0.036 0.000 1.140 50 R HN 0.185 nan 8.270 nan 0.000 0.518 51 P HA -0.081 nan 4.420 nan 0.000 0.263 51 P C -0.435 176.853 177.300 -0.020 0.000 1.175 51 P CA 0.594 63.684 63.100 -0.017 0.000 0.761 51 P CB 0.639 32.325 31.700 -0.024 0.000 0.794 52 Q N 1.740 121.513 119.800 -0.045 0.000 2.377 52 Q HA 0.331 4.667 4.340 -0.006 0.000 0.271 52 Q C -0.518 175.385 176.000 -0.162 0.000 1.077 52 Q CA -0.717 55.041 55.803 -0.076 0.000 0.820 52 Q CB 2.279 30.990 28.738 -0.045 0.000 1.347 52 Q HN 0.433 nan 8.270 nan 0.000 0.444 53 E N 1.303 121.413 120.200 -0.150 0.000 2.130 53 E HA 0.407 4.753 4.350 -0.006 0.000 0.284 53 E C -1.171 175.296 176.600 -0.223 0.000 1.018 53 E CA -0.385 55.910 56.400 -0.176 0.000 0.817 53 E CB 0.940 30.566 29.700 -0.125 0.000 1.078 53 E HN 0.243 nan 8.360 nan 0.000 0.396 54 V N 3.434 123.177 119.914 -0.285 0.000 2.495 54 V HA 0.393 4.509 4.120 -0.006 0.000 0.298 54 V C -0.330 175.648 176.094 -0.193 0.000 1.031 54 V CA -0.768 61.367 62.300 -0.274 0.000 0.871 54 V CB 1.955 33.525 31.823 -0.422 0.000 0.988 54 V HN 0.603 nan 8.190 nan 0.000 0.432 55 S N 3.818 119.446 115.700 -0.121 0.000 2.519 55 S HA 0.805 5.271 4.470 -0.006 0.000 0.309 55 S C -1.231 173.358 174.600 -0.019 0.000 1.100 55 S CA -0.534 57.576 58.200 -0.151 0.000 1.059 55 S CB 1.115 64.235 63.200 -0.133 0.000 1.008 55 S HN 0.739 nan 8.310 nan 0.000 0.478 56 Y N -0.292 119.967 120.300 -0.070 0.000 2.524 56 Y HA 0.862 5.408 4.550 -0.006 0.000 0.347 56 Y C -0.178 175.698 175.900 -0.039 0.000 1.005 56 Y CA -0.896 57.181 58.100 -0.039 0.000 1.025 56 Y CB 1.072 39.522 38.460 -0.016 0.000 1.275 56 Y HN 0.481 nan 8.280 nan 0.000 0.460 57 T N -0.414 114.245 114.554 0.175 0.000 2.676 57 T HA 0.367 4.714 4.350 -0.006 0.000 0.269 57 T C -0.832 173.937 174.700 0.114 0.000 0.952 57 T CA -0.050 62.107 62.100 0.095 0.000 1.040 57 T CB 0.551 69.433 68.868 0.023 0.000 1.352 57 T HN 0.822 nan 8.240 nan 0.000 0.554 58 D N 1.194 121.632 120.400 0.063 0.000 2.737 58 D HA -0.114 4.522 4.640 -0.006 0.000 0.233 58 D C -0.144 176.192 176.300 0.059 0.000 1.155 58 D CA 0.920 54.947 54.000 0.046 0.000 0.667 58 D CB -1.908 38.906 40.800 0.022 0.000 1.060 58 D HN 0.546 nan 8.370 nan 0.000 0.427 59 T N 0.744 115.357 114.554 0.098 0.000 2.940 59 T HA 0.251 4.597 4.350 -0.006 0.000 0.309 59 T C 0.813 175.579 174.700 0.110 0.000 1.056 59 T CA 0.187 62.352 62.100 0.108 0.000 1.137 59 T CB 1.021 69.965 68.868 0.127 0.000 0.976 59 T HN 0.386 nan 8.240 nan 0.000 0.547 60 K N 0.204 120.689 120.400 0.142 0.000 2.578 60 K HA 0.563 4.879 4.320 -0.006 0.000 0.269 60 K C -1.522 175.162 176.600 0.141 0.000 0.941 60 K CA -1.063 55.300 56.287 0.127 0.000 0.847 60 K CB 0.922 33.453 32.500 0.052 0.000 1.397 60 K HN 0.231 nan 8.250 nan 0.000 0.422 61 V N 3.340 123.297 119.914 0.072 0.000 2.811 61 V HA 0.193 4.309 4.120 -0.006 0.000 0.302 61 V C 1.005 177.069 176.094 -0.052 0.000 1.063 61 V CA 0.068 62.317 62.300 -0.084 0.000 1.088 61 V CB 0.613 32.352 31.823 -0.140 0.000 0.982 61 V HN 0.912 nan 8.190 nan 0.000 0.485 62 I N 0.126 120.651 120.570 -0.076 0.000 4.620 62 I HA 0.715 4.881 4.170 -0.006 0.000 0.347 62 I C 0.386 176.487 176.117 -0.027 0.000 1.302 62 I CA -0.034 61.258 61.300 -0.015 0.000 1.277 62 I CB 0.835 38.863 38.000 0.046 0.000 1.566 62 I HN 0.678 nan 8.210 nan 0.000 0.547 63 G N 0.985 109.737 108.800 -0.081 0.000 2.616 63 G HA2 0.377 4.333 3.960 -0.006 0.000 0.294 63 G HA3 0.377 4.333 3.960 -0.006 0.000 0.294 63 G C -1.941 172.900 174.900 -0.099 0.000 1.489 63 G CA -0.493 44.566 45.100 -0.069 0.000 0.836 63 G HN 0.051 nan 8.290 nan 0.000 0.527 64 N N 0.371 119.034 118.700 -0.062 0.000 2.726 64 N HA 0.316 5.052 4.740 -0.006 0.000 0.253 64 N C 0.030 175.532 175.510 -0.014 0.000 1.530 64 N CA -0.315 52.708 53.050 -0.045 0.000 0.772 64 N CB 1.818 40.282 38.487 -0.038 0.000 1.220 64 N HN 0.802 nan 8.380 nan 0.000 0.508 65 G N 0.018 108.818 108.800 -0.000 0.000 2.322 65 G HA2 0.262 4.218 3.960 -0.006 0.000 0.309 65 G HA3 0.262 4.218 3.960 -0.006 0.000 0.309 65 G C 1.147 176.110 174.900 0.104 0.000 1.121 65 G CA -0.228 44.886 45.100 0.022 0.000 0.886 65 G HN 0.265 nan 8.290 nan 0.000 0.447 66 S N 2.729 118.503 115.700 0.122 0.000 2.574 66 S HA -0.424 4.042 4.470 -0.006 0.000 0.307 66 S C 1.837 176.576 174.600 0.233 0.000 1.244 66 S CA 2.249 60.553 58.200 0.173 0.000 1.144 66 S CB -0.786 62.536 63.200 0.205 0.000 1.130 66 S HN 0.420 nan 8.310 nan 0.000 0.444 67 F N 3.004 122.954 119.950 -0.000 0.000 2.126 67 F HA 0.300 4.823 4.527 -0.007 0.000 0.299 67 F C 2.032 177.843 175.800 0.019 0.000 1.096 67 F CA 0.789 58.792 58.000 0.005 0.000 1.255 67 F CB -1.020 37.981 39.000 0.002 0.000 0.997 67 F HN 0.734 nan 8.300 nan 0.000 0.479 68 G N -1.566 107.364 108.800 0.217 0.000 2.393 68 G HA2 0.422 4.378 3.960 -0.006 0.000 0.264 68 G HA3 0.422 4.378 3.960 -0.006 0.000 0.264 68 G C -1.814 173.145 174.900 0.099 0.000 1.221 68 G CA -0.316 44.880 45.100 0.161 0.000 0.912 68 G HN -0.109 nan 8.290 nan 0.000 0.483 69 V N -0.009 119.959 119.914 0.091 0.000 2.630 69 V HA 0.697 4.813 4.120 -0.006 0.000 0.305 69 V C -0.242 175.798 176.094 -0.091 0.000 1.046 69 V CA -0.718 61.523 62.300 -0.098 0.000 0.934 69 V CB 1.631 33.288 31.823 -0.276 0.000 1.003 69 V HN 0.634 nan 8.190 nan 0.000 0.451 70 V N 4.396 124.184 119.914 -0.211 0.000 2.325 70 V HA 0.445 4.561 4.120 -0.006 0.000 0.280 70 V C -0.955 175.071 176.094 -0.114 0.000 1.016 70 V CA -0.582 61.684 62.300 -0.057 0.000 0.818 70 V CB 0.659 32.474 31.823 -0.013 0.000 1.019 70 V HN 0.742 nan 8.190 nan 0.000 0.434 71 Y N 1.932 122.237 120.300 0.009 0.000 2.458 71 Y HA 0.624 5.171 4.550 -0.006 0.000 0.322 71 Y C 0.440 176.322 175.900 -0.030 0.000 1.259 71 Y CA -0.914 57.181 58.100 -0.009 0.000 1.302 71 Y CB 0.896 39.343 38.460 -0.022 0.000 1.314 71 Y HN 0.533 nan 8.280 nan 0.000 0.509 72 Q N 0.964 120.831 119.800 0.113 0.000 2.342 72 Q HA 0.828 5.164 4.340 -0.006 0.000 0.267 72 Q C -1.710 174.262 176.000 -0.046 0.000 1.038 72 Q CA -0.919 54.856 55.803 -0.047 0.000 0.832 72 Q CB 1.959 30.571 28.738 -0.210 0.000 1.323 72 Q HN 0.870 nan 8.270 nan 0.000 0.448 73 A N 3.094 125.858 122.820 -0.094 0.000 2.594 73 A HA 0.606 4.922 4.320 -0.006 0.000 0.291 73 A C -1.791 175.777 177.584 -0.026 0.000 1.105 73 A CA -0.784 51.220 52.037 -0.055 0.000 0.694 73 A CB 1.980 20.867 19.000 -0.188 0.000 1.291 73 A HN 0.664 nan 8.150 nan 0.000 0.410 74 K N 1.606 122.033 120.400 0.045 0.000 2.394 74 K HA 0.577 4.894 4.320 -0.006 0.000 0.260 74 K C -1.211 175.449 176.600 0.100 0.000 0.967 74 K CA -0.485 55.830 56.287 0.047 0.000 0.855 74 K CB 0.723 33.239 32.500 0.027 0.000 1.101 74 K HN 0.675 nan 8.250 nan 0.000 0.433 75 L N 5.272 126.553 121.223 0.096 0.000 2.500 75 L HA -0.028 4.308 4.340 -0.006 0.000 0.272 75 L C 1.504 178.415 176.870 0.068 0.000 1.149 75 L CA -0.741 54.165 54.840 0.109 0.000 0.897 75 L CB 0.286 42.411 42.059 0.110 0.000 1.178 75 L HN 0.945 nan 8.230 nan 0.000 0.473 76 C N 1.715 121.046 119.300 0.051 0.000 2.336 76 C HA -0.264 4.192 4.460 -0.006 0.000 0.275 76 C C 2.333 177.333 174.990 0.017 0.000 1.175 76 C CA 1.308 60.338 59.018 0.019 0.000 1.771 76 C CB -0.863 26.871 27.740 -0.010 0.000 2.030 76 C HN 1.010 nan 8.230 nan 0.000 0.442 77 D N 1.917 122.327 120.400 0.016 0.000 2.173 77 D HA -0.164 4.472 4.640 -0.006 0.000 0.205 77 D C 1.994 178.309 176.300 0.025 0.000 1.002 77 D CA 2.359 56.369 54.000 0.016 0.000 0.881 77 D CB -1.257 39.553 40.800 0.016 0.000 1.062 77 D HN 0.589 nan 8.370 nan 0.000 0.459 78 S N -0.756 114.966 115.700 0.036 0.000 2.419 78 S HA 0.096 4.562 4.470 -0.006 0.000 0.233 78 S C 2.040 176.662 174.600 0.036 0.000 1.016 78 S CA 1.476 59.699 58.200 0.038 0.000 0.974 78 S CB -0.744 62.486 63.200 0.050 0.000 0.786 78 S HN 0.927 nan 8.310 nan 0.000 0.492 79 G N 0.861 109.685 108.800 0.039 0.000 2.143 79 G HA2 -0.257 3.699 3.960 -0.006 0.000 0.249 79 G HA3 -0.257 3.699 3.960 -0.006 0.000 0.249 79 G C -0.270 174.653 174.900 0.039 0.000 0.981 79 G CA 0.235 45.355 45.100 0.034 0.000 0.665 79 G HN 0.654 nan 8.290 nan 0.000 0.528 80 E N -0.153 120.078 120.200 0.051 0.000 2.366 80 E HA 0.517 4.863 4.350 -0.006 0.000 0.266 80 E C 0.831 177.465 176.600 0.058 0.000 1.051 80 E CA -0.449 55.986 56.400 0.059 0.000 0.884 80 E CB 0.970 30.711 29.700 0.068 0.000 1.006 80 E HN 0.359 nan 8.360 nan 0.000 0.417 81 L N 2.602 123.861 121.223 0.060 0.000 2.395 81 L HA 0.387 4.723 4.340 -0.006 0.000 0.269 81 L C 0.029 176.954 176.870 0.092 0.000 1.133 81 L CA -0.557 54.296 54.840 0.023 0.000 0.812 81 L CB 0.676 42.709 42.059 -0.042 0.000 1.125 81 L HN 0.372 nan 8.230 nan 0.000 0.452 82 V N -0.576 119.367 119.914 0.049 0.000 3.159 82 V HA 0.951 5.067 4.120 -0.006 0.000 0.308 82 V C -0.687 175.462 176.094 0.090 0.000 1.190 82 V CA -0.854 61.509 62.300 0.105 0.000 1.037 82 V CB 1.753 33.621 31.823 0.075 0.000 1.060 82 V HN 0.814 nan 8.190 nan 0.000 0.437 83 A N 2.162 125.067 122.820 0.141 0.000 2.350 83 A HA 0.941 5.257 4.320 -0.006 0.000 0.324 83 A C -0.759 176.873 177.584 0.080 0.000 1.118 83 A CA -0.750 51.373 52.037 0.143 0.000 0.783 83 A CB 1.144 20.272 19.000 0.214 0.000 1.236 83 A HN 0.960 nan 8.150 nan 0.000 0.457 84 I N 1.948 122.569 120.570 0.084 0.000 2.411 84 I HA 0.290 4.456 4.170 -0.006 0.000 0.284 84 I C -0.013 176.192 176.117 0.147 0.000 1.012 84 I CA -0.381 60.953 61.300 0.057 0.000 1.119 84 I CB 1.744 39.710 38.000 -0.057 0.000 1.261 84 I HN 0.670 nan 8.210 nan 0.000 0.448 85 K N 7.013 127.466 120.400 0.088 0.000 2.267 85 K HA 0.284 4.600 4.320 -0.006 0.000 0.282 85 K C -0.465 176.197 176.600 0.104 0.000 1.078 85 K CA -0.498 55.850 56.287 0.103 0.000 0.903 85 K CB 0.822 33.362 32.500 0.067 0.000 1.111 85 K HN 0.444 nan 8.250 nan 0.000 0.475 86 K N 3.845 124.362 120.400 0.195 0.000 2.240 86 K HA 0.297 4.614 4.320 -0.006 0.000 0.271 86 K C -1.386 175.366 176.600 0.255 0.000 1.018 86 K CA -0.696 55.727 56.287 0.228 0.000 0.874 86 K CB 1.309 34.020 32.500 0.351 0.000 1.098 86 K HN 0.306 nan 8.250 nan 0.000 0.458 87 V N 4.896 124.928 119.914 0.195 0.000 2.823 87 V HA 0.311 4.427 4.120 -0.006 0.000 0.312 87 V C -0.662 175.402 176.094 -0.049 0.000 1.072 87 V CA -1.145 61.219 62.300 0.107 0.000 0.937 87 V CB 1.852 33.727 31.823 0.086 0.000 1.013 87 V HN 0.695 nan 8.190 nan 0.000 0.430 88 L N 3.409 124.485 121.223 -0.245 0.000 2.410 88 L HA 0.333 4.669 4.340 -0.006 0.000 0.273 88 L C 0.158 176.904 176.870 -0.206 0.000 1.144 88 L CA 0.459 55.001 54.840 -0.498 0.000 0.863 88 L CB 0.835 42.634 42.059 -0.433 0.000 1.140 88 L HN 0.696 nan 8.230 nan 0.000 0.463 89 Q N 3.500 123.224 119.800 -0.127 0.000 2.390 89 Q HA 0.283 4.620 4.340 -0.006 0.000 0.249 89 Q C -0.509 175.493 176.000 0.004 0.000 0.996 89 Q CA 0.171 55.984 55.803 0.017 0.000 0.899 89 Q CB 0.707 29.556 28.738 0.186 0.000 1.216 89 Q HN 0.727 nan 8.270 nan 0.000 0.465 90 D N 2.781 123.186 120.400 0.008 0.000 2.401 90 D HA 0.026 4.662 4.640 -0.006 0.000 0.254 90 D C 0.664 176.979 176.300 0.026 0.000 1.192 90 D CA 0.098 54.109 54.000 0.019 0.000 0.885 90 D CB 0.443 nan 40.800 nan 0.000 1.147 90 D HN 0.685 nan 8.370 nan 0.000 0.478 91 K N 0.974 121.368 120.400 -0.009 0.000 2.362 91 K HA -0.111 4.205 4.320 -0.006 0.000 0.200 91 K C 2.796 179.344 176.600 -0.087 0.000 1.046 91 K CA 1.328 57.592 56.287 -0.040 0.000 0.952 91 K CB -0.092 32.380 32.500 -0.047 0.000 0.753 91 K HN 0.474 nan 8.250 nan 0.000 0.466 92 R N 0.636 121.086 120.500 -0.083 0.000 2.080 92 R HA -0.071 4.265 4.340 -0.006 0.000 0.236 92 R C 0.754 176.709 176.300 -0.576 0.000 1.137 92 R CA 1.892 57.827 56.100 -0.274 0.000 0.943 92 R CB -0.950 29.326 30.300 -0.040 0.000 0.846 92 R HN 0.167 nan 8.270 nan 0.000 0.431 93 F N -1.910 118.035 119.950 -0.008 0.000 2.691 93 F HA 0.525 5.049 4.527 -0.006 0.000 0.334 93 F C 0.192 175.994 175.800 0.004 0.000 1.107 93 F CA -1.342 56.656 58.000 -0.003 0.000 0.991 93 F CB 1.451 40.449 39.000 -0.004 0.000 1.400 93 F HN -0.165 nan 8.300 nan 0.000 0.503 94 K N 1.360 121.890 120.400 0.217 0.000 2.237 94 K HA 0.091 4.407 4.320 -0.006 0.000 0.270 94 K C -0.379 176.286 176.600 0.109 0.000 1.015 94 K CA -0.279 56.084 56.287 0.126 0.000 0.949 94 K CB 0.689 33.243 32.500 0.091 0.000 0.976 94 K HN 0.578 nan 8.250 nan 0.000 0.472 95 N N 3.020 121.769 118.700 0.081 0.000 2.431 95 N HA -0.044 4.692 4.740 -0.006 0.000 0.265 95 N C 0.986 176.503 175.510 0.013 0.000 1.184 95 N CA 0.346 53.425 53.050 0.049 0.000 0.943 95 N CB 0.468 38.978 38.487 0.038 0.000 1.080 95 N HN 0.498 nan 8.380 nan 0.000 0.477 96 R N 3.330 123.842 120.500 0.020 0.000 2.096 96 R HA -0.139 4.197 4.340 -0.006 0.000 0.235 96 R C 1.571 177.871 176.300 -0.000 0.000 1.127 96 R CA 1.370 57.474 56.100 0.007 0.000 0.968 96 R CB 0.076 30.384 30.300 0.013 0.000 0.861 96 R HN 0.700 nan 8.270 nan 0.000 0.440 97 E N 0.148 120.360 120.200 0.019 0.000 2.047 97 E HA -0.204 4.142 4.350 -0.006 0.000 0.191 97 E C 1.967 178.533 176.600 -0.057 0.000 0.987 97 E CA 1.039 57.451 56.400 0.021 0.000 0.799 97 E CB -0.035 29.702 29.700 0.062 0.000 0.752 97 E HN 0.229 nan 8.360 nan 0.000 0.449 98 L N 1.339 122.501 121.223 -0.101 0.000 1.989 98 L HA -0.235 4.101 4.340 -0.006 0.000 0.211 98 L C 2.193 178.927 176.870 -0.226 0.000 1.071 98 L CA 1.816 56.524 54.840 -0.220 0.000 0.749 98 L CB -0.552 41.325 42.059 -0.303 0.000 0.890 98 L HN 0.115 nan 8.230 nan 0.000 0.431 99 Q N -0.351 119.356 119.800 -0.156 0.000 2.170 99 Q HA -0.138 4.198 4.340 -0.006 0.000 0.203 99 Q C 2.384 178.301 176.000 -0.138 0.000 0.976 99 Q CA 1.916 57.640 55.803 -0.131 0.000 0.858 99 Q CB -0.374 28.321 28.738 -0.072 0.000 0.907 99 Q HN 0.623 nan 8.270 nan 0.000 0.433 100 I N -0.177 120.315 120.570 -0.129 0.000 2.333 100 I HA -0.189 3.977 4.170 -0.006 0.000 0.246 100 I C 2.167 178.136 176.117 -0.246 0.000 1.106 100 I CA 0.635 61.842 61.300 -0.156 0.000 1.411 100 I CB -0.170 37.783 38.000 -0.078 0.000 1.082 100 I HN 0.171 nan 8.210 nan 0.000 0.420 101 M N 0.156 119.604 119.600 -0.253 0.000 2.213 101 M HA -0.180 4.297 4.480 -0.006 0.000 0.263 101 M C 2.289 178.456 176.300 -0.221 0.000 1.062 101 M CA 1.645 56.769 55.300 -0.293 0.000 1.105 101 M CB -0.987 31.476 32.600 -0.227 0.000 1.385 101 M HN 0.229 nan 8.290 nan 0.000 0.417 102 R N 0.941 121.324 120.500 -0.195 0.000 2.148 102 R HA -0.113 4.223 4.340 -0.006 0.000 0.227 102 R C 1.676 177.900 176.300 -0.127 0.000 1.103 102 R CA 1.022 57.039 56.100 -0.138 0.000 0.983 102 R CB -0.208 30.011 30.300 -0.135 0.000 0.874 102 R HN 0.524 nan 8.270 nan 0.000 0.451 103 K N 0.182 120.468 120.400 -0.189 0.000 2.410 103 K HA 0.189 4.505 4.320 -0.006 0.000 0.200 103 K C 0.018 176.460 176.600 -0.263 0.000 1.023 103 K CA 0.082 56.229 56.287 -0.232 0.000 1.149 103 K CB 0.399 32.704 32.500 -0.326 0.000 0.859 103 K HN 0.028 nan 8.250 nan 0.000 0.514 104 L N 1.652 122.771 121.223 -0.174 0.000 2.317 104 L HA 0.392 4.728 4.340 -0.006 0.000 0.281 104 L C -1.109 175.776 176.870 0.024 0.000 1.024 104 L CA -0.848 53.981 54.840 -0.018 0.000 0.810 104 L CB 1.432 43.432 42.059 -0.099 0.000 1.240 104 L HN 0.055 nan 8.230 nan 0.000 0.427 105 D N 1.637 122.108 120.400 0.119 0.000 2.337 105 D HA 0.315 4.951 4.640 -0.006 0.000 0.238 105 D C -1.247 174.952 176.300 -0.167 0.000 1.331 105 D CA -0.245 53.748 54.000 -0.012 0.000 0.967 105 D CB 0.683 41.502 40.800 0.032 0.000 1.382 105 D HN 0.565 nan 8.370 nan 0.000 0.549 106 H N 1.072 119.923 119.070 -0.364 0.000 2.974 106 H HA 0.278 4.831 4.556 -0.006 0.000 0.366 106 H C 1.340 176.502 175.328 -0.276 0.000 1.155 106 H CA -0.659 55.093 56.048 -0.492 0.000 1.186 106 H CB 1.331 30.573 29.762 -0.865 0.000 1.799 106 H HN 0.347 nan 8.280 nan 0.000 0.541 107 C N 2.265 121.229 119.300 -0.560 0.000 2.422 107 C HA 0.063 4.519 4.460 -0.006 0.000 0.286 107 C C 0.857 175.782 174.990 -0.109 0.000 1.412 107 C CA 0.398 59.232 59.018 -0.306 0.000 1.786 107 C CB -0.571 26.953 27.740 -0.359 0.000 1.835 107 C HN 0.669 nan 8.230 nan 0.000 0.533 108 N N 0.942 119.727 118.700 0.142 0.000 2.321 108 N HA 0.419 5.155 4.740 -0.006 0.000 0.242 108 N C -0.434 175.137 175.510 0.102 0.000 1.141 108 N CA 0.214 53.347 53.050 0.139 0.000 0.864 108 N CB 0.588 39.161 38.487 0.143 0.000 1.100 108 N HN 0.605 nan 8.380 nan 0.000 0.510 109 I N 0.527 121.148 120.570 0.086 0.000 2.533 109 I HA 0.187 4.353 4.170 -0.006 0.000 0.290 109 I C 0.074 176.213 176.117 0.036 0.000 1.056 109 I CA -0.998 60.354 61.300 0.087 0.000 1.057 109 I CB 2.999 41.035 38.000 0.060 0.000 1.240 109 I HN -0.280 nan 8.210 nan 0.000 0.423 110 V N 6.780 126.735 119.914 0.068 0.000 2.694 110 V HA 0.058 4.174 4.120 -0.006 0.000 0.306 110 V C 0.427 176.512 176.094 -0.015 0.000 1.054 110 V CA 0.269 62.584 62.300 0.025 0.000 1.161 110 V CB 0.886 32.741 31.823 0.053 0.000 0.916 110 V HN 0.798 nan 8.190 nan 0.000 0.490 111 R N 5.236 125.717 120.500 -0.032 0.000 2.297 111 R HA 0.429 4.765 4.340 -0.006 0.000 0.308 111 R C -0.693 175.574 176.300 -0.054 0.000 1.029 111 R CA -0.813 55.253 56.100 -0.056 0.000 0.929 111 R CB 1.036 31.297 30.300 -0.064 0.000 1.046 111 R HN 0.711 nan 8.270 nan 0.000 0.461 112 L N 6.085 127.267 121.223 -0.068 0.000 2.363 112 L HA 0.216 4.552 4.340 -0.006 0.000 0.286 112 L C 0.853 177.673 176.870 -0.084 0.000 1.106 112 L CA 0.420 55.232 54.840 -0.047 0.000 0.859 112 L CB 0.453 42.484 42.059 -0.045 0.000 1.223 112 L HN 0.749 nan 8.230 nan 0.000 0.446 113 R N 3.833 124.252 120.500 -0.135 0.000 2.057 113 R HA 0.047 4.383 4.340 -0.006 0.000 0.229 113 R C -0.406 175.512 176.300 -0.637 0.000 1.136 113 R CA 1.335 57.178 56.100 -0.428 0.000 0.952 113 R CB -0.060 29.969 30.300 -0.452 0.000 0.848 113 R HN 0.545 nan 8.270 nan 0.000 0.430 114 Y N -1.266 119.106 120.300 0.120 0.000 2.625 114 Y HA 0.378 4.924 4.550 -0.006 0.000 0.338 114 Y C -0.847 175.178 175.900 0.207 0.000 1.123 114 Y CA -1.658 56.523 58.100 0.135 0.000 1.046 114 Y CB 1.683 40.217 38.460 0.124 0.000 1.299 114 Y HN -0.038 nan 8.280 nan 0.000 0.464 115 F N 1.286 121.372 119.950 0.226 0.000 2.588 115 F HA 0.858 5.381 4.527 -0.006 0.000 0.314 115 F C -1.843 174.002 175.800 0.075 0.000 1.134 115 F CA -1.599 56.405 58.000 0.007 0.000 0.961 115 F CB 1.382 40.333 39.000 -0.083 0.000 1.239 115 F HN 0.361 nan 8.300 nan 0.000 0.448 116 F N 1.121 121.046 119.950 -0.042 0.000 2.685 116 F HA 0.826 5.349 4.527 -0.006 0.000 0.315 116 F C -2.294 173.434 175.800 -0.119 0.000 1.126 116 F CA -2.068 55.883 58.000 -0.081 0.000 0.950 116 F CB 1.135 40.122 39.000 -0.022 0.000 1.360 116 F HN 0.490 nan 8.300 nan 0.000 0.469 117 Y N 0.817 121.349 120.300 0.387 0.000 2.528 117 Y HA 0.746 5.293 4.550 -0.007 0.000 0.335 117 Y C 0.397 176.527 175.900 0.383 0.000 1.093 117 Y CA -0.230 58.035 58.100 0.275 0.000 1.134 117 Y CB 2.150 40.733 38.460 0.206 0.000 1.253 117 Y HN 0.932 nan 8.280 nan 0.000 0.478 118 S N -0.888 115.081 115.700 0.449 0.000 2.819 118 S HA 0.731 5.197 4.470 -0.006 0.000 0.299 118 S C -0.304 174.468 174.600 0.286 0.000 1.192 118 S CA 0.003 58.405 58.200 0.337 0.000 0.847 118 S CB 1.331 64.727 63.200 0.326 0.000 1.224 118 S HN 0.624 nan 8.310 nan 0.000 0.537 119 S N 0.055 115.865 115.700 0.184 0.000 3.889 119 S HA 0.715 5.181 4.470 -0.006 0.000 0.185 119 S C 1.327 175.963 174.600 0.060 0.000 0.937 119 S CA 0.197 58.511 58.200 0.188 0.000 0.985 119 S CB -1.315 61.970 63.200 0.142 0.000 1.299 119 S HN 2.407 nan 8.310 nan 0.000 0.673 126 V N 3.840 123.848 119.914 0.156 0.000 2.378 126 V HA 0.478 4.594 4.120 -0.006 0.000 0.288 126 V C -0.897 175.296 176.094 0.166 0.000 1.016 126 V CA -0.653 61.764 62.300 0.195 0.000 0.840 126 V CB 0.725 32.608 31.823 0.099 0.000 0.994 126 V HN 0.434 nan 8.190 nan 0.000 0.431 127 Y N 4.306 124.709 120.300 0.171 0.000 2.393 127 Y HA 0.653 5.199 4.550 -0.006 0.000 0.341 127 Y C -0.149 175.828 175.900 0.129 0.000 0.988 127 Y CA -1.047 57.135 58.100 0.138 0.000 1.078 127 Y CB 1.973 40.491 38.460 0.096 0.000 1.203 127 Y HN 0.572 nan 8.280 nan 0.000 0.453 128 L N 4.109 125.419 121.223 0.144 0.000 2.289 128 L HA 0.531 4.867 4.340 -0.006 0.000 0.285 128 L C -1.256 175.500 176.870 -0.189 0.000 1.049 128 L CA -0.448 54.298 54.840 -0.157 0.000 0.804 128 L CB 0.513 42.502 42.059 -0.116 0.000 1.195 128 L HN 0.602 nan 8.230 nan 0.000 0.428 129 N N 5.314 123.746 118.700 -0.448 0.000 2.372 129 N HA 0.598 5.335 4.740 -0.006 0.000 0.285 129 N C -1.456 173.830 175.510 -0.374 0.000 1.008 129 N CA -0.369 52.384 53.050 -0.495 0.000 0.880 129 N CB 1.750 39.584 38.487 -1.087 0.000 1.239 129 N HN 0.538 nan 8.380 nan 0.000 0.484 130 L N 2.016 123.143 121.223 -0.160 0.000 2.298 130 L HA 0.526 4.862 4.340 -0.006 0.000 0.284 130 L C -0.692 176.179 176.870 0.002 0.000 1.013 130 L CA -1.145 53.668 54.840 -0.044 0.000 0.824 130 L CB 1.291 43.338 42.059 -0.021 0.000 1.221 130 L HN 0.210 nan 8.230 nan 0.000 0.418 131 V N 5.485 125.443 119.914 0.075 0.000 2.368 131 V HA 0.374 4.490 4.120 -0.006 0.000 0.266 131 V C 0.202 176.348 176.094 0.087 0.000 1.045 131 V CA -0.225 62.145 62.300 0.117 0.000 0.899 131 V CB 1.030 33.022 31.823 0.281 0.000 1.006 131 V HN 0.516 nan 8.190 nan 0.000 0.470 132 L N 3.122 124.386 121.223 0.068 0.000 2.319 132 L HA 0.620 4.956 4.340 -0.006 0.000 0.267 132 L C 0.071 176.982 176.870 0.068 0.000 1.011 132 L CA -0.912 53.957 54.840 0.050 0.000 0.818 132 L CB 1.399 43.487 42.059 0.049 0.000 1.316 132 L HN 0.383 nan 8.230 nan 0.000 0.432 133 D N 0.456 120.881 120.400 0.042 0.000 2.455 133 D HA 0.009 4.645 4.640 -0.006 0.000 0.241 133 D C -0.938 175.416 176.300 0.091 0.000 1.138 133 D CA 0.389 54.423 54.000 0.058 0.000 0.877 133 D CB 0.798 41.607 40.800 0.014 0.000 1.187 133 D HN 0.275 nan 8.370 nan 0.000 0.451 134 Y N 2.262 122.566 120.300 0.007 0.000 2.320 134 Y HA 0.345 4.891 4.550 -0.006 0.000 0.334 134 Y C -0.744 175.155 175.900 -0.002 0.000 1.055 134 Y CA -0.495 57.608 58.100 0.005 0.000 1.143 134 Y CB 0.788 39.255 38.460 0.012 0.000 1.193 134 Y HN 0.034 nan 8.280 nan 0.000 0.477 135 V N 9.199 128.725 119.914 -0.647 0.000 2.459 135 V HA 0.275 4.391 4.120 -0.006 0.000 0.295 135 V C -1.793 173.851 176.094 -0.749 0.000 1.029 135 V CA -1.734 60.289 62.300 -0.461 0.000 0.874 135 V CB 1.639 33.295 31.823 -0.277 0.000 0.985 135 V HN 0.750 nan 8.190 nan 0.000 0.438 136 P HA -0.052 nan 4.420 nan 0.000 0.216 136 P C 0.320 177.533 177.300 -0.146 0.000 1.150 136 P CA 1.293 64.293 63.100 -0.167 0.000 0.837 136 P CB 0.447 32.144 31.700 -0.005 0.000 0.786 137 E N -1.621 118.481 120.200 -0.163 0.000 2.404 137 E HA 0.494 4.840 4.350 -0.006 0.000 0.264 137 E C -0.203 176.309 176.600 -0.146 0.000 0.946 137 E CA -0.316 56.011 56.400 -0.120 0.000 0.806 137 E CB 1.825 31.464 29.700 -0.102 0.000 1.334 137 E HN -0.034 nan 8.360 nan 0.000 0.429 138 T N -3.521 110.971 114.554 -0.104 0.000 2.903 138 T HA 0.323 4.669 4.350 -0.006 0.000 0.299 138 T C 0.885 175.524 174.700 -0.103 0.000 1.093 138 T CA -0.667 61.370 62.100 -0.104 0.000 1.002 138 T CB 1.015 69.867 68.868 -0.028 0.000 1.127 138 T HN 0.026 nan 8.240 nan 0.000 0.488 139 V N 1.293 121.121 119.914 -0.144 0.000 2.490 139 V HA -0.089 4.027 4.120 -0.006 0.000 0.250 139 V C 2.058 178.146 176.094 -0.010 0.000 1.061 139 V CA 1.946 64.166 62.300 -0.133 0.000 1.064 139 V CB -1.279 30.450 31.823 -0.157 0.000 0.670 139 V HN 0.903 nan 8.190 nan 0.000 0.461 140 Y N 1.605 121.858 120.300 -0.078 0.000 2.097 140 Y HA -0.251 4.295 4.550 -0.007 0.000 0.282 140 Y C 2.712 178.622 175.900 0.016 0.000 1.152 140 Y CA 1.874 59.961 58.100 -0.023 0.000 1.136 140 Y CB -0.217 38.222 38.460 -0.036 0.000 0.975 140 Y HN 0.121 nan 8.280 nan 0.000 0.498 141 R N -0.725 119.780 120.500 0.009 0.000 2.075 141 R HA -0.108 4.228 4.340 -0.006 0.000 0.232 141 R C 2.231 178.518 176.300 -0.021 0.000 1.126 141 R CA 1.502 57.576 56.100 -0.043 0.000 0.963 141 R CB -0.859 29.478 30.300 0.062 0.000 0.858 141 R HN 0.286 nan 8.270 nan 0.000 0.435 142 V N 1.477 121.390 119.914 -0.002 0.000 2.295 142 V HA -0.253 3.863 4.120 -0.006 0.000 0.246 142 V C 2.541 178.735 176.094 0.167 0.000 1.049 142 V CA 2.054 64.392 62.300 0.063 0.000 1.024 142 V CB -0.729 31.103 31.823 0.015 0.000 0.648 142 V HN 0.404 nan 8.190 nan 0.000 0.447 143 A N -0.323 122.531 122.820 0.056 0.000 1.933 143 A HA -0.251 4.065 4.320 -0.006 0.000 0.218 143 A C 2.405 180.029 177.584 0.068 0.000 1.175 143 A CA 2.005 54.080 52.037 0.064 0.000 0.628 143 A CB -0.562 18.443 19.000 0.008 0.000 0.814 143 A HN 0.489 nan 8.150 nan 0.000 0.444 144 R N -1.395 119.066 120.500 -0.064 0.000 2.092 144 R HA -0.181 4.155 4.340 -0.006 0.000 0.231 144 R C 2.109 178.427 176.300 0.029 0.000 1.119 144 R CA 1.755 57.796 56.100 -0.098 0.000 0.970 144 R CB -0.452 29.671 30.300 -0.295 0.000 0.864 144 R HN 0.813 nan 8.270 nan 0.000 0.440 145 H N -1.079 117.978 119.070 -0.021 0.000 2.319 145 H HA -0.182 4.370 4.556 -0.007 0.000 0.299 145 H C 1.476 176.769 175.328 -0.059 0.000 1.092 145 H CA 2.315 58.334 56.048 -0.047 0.000 1.302 145 H CB -0.090 29.633 29.762 -0.065 0.000 1.373 145 H HN 0.245 nan 8.280 nan 0.000 0.497 146 Y N -0.315 120.103 120.300 0.196 0.000 2.200 146 Y HA -0.183 4.363 4.550 -0.007 0.000 0.290 146 Y C 3.215 179.144 175.900 0.049 0.000 1.137 146 Y CA 1.336 59.516 58.100 0.134 0.000 1.163 146 Y CB -0.630 37.886 38.460 0.093 0.000 0.988 146 Y HN 0.239 nan 8.280 nan 0.000 0.518 147 S N 0.498 116.310 115.700 0.186 0.000 2.359 147 S HA -0.208 4.259 4.470 -0.006 0.000 0.224 147 S C 1.971 176.593 174.600 0.035 0.000 1.035 147 S CA 1.612 59.867 58.200 0.091 0.000 1.018 147 S CB -0.236 62.996 63.200 0.054 0.000 0.876 147 S HN 0.579 nan 8.310 nan 0.000 0.448 148 R N 0.328 120.824 120.500 -0.006 0.000 2.320 148 R HA 0.352 4.689 4.340 -0.006 0.000 0.211 148 R C 1.269 177.531 176.300 -0.064 0.000 0.931 148 R CA 0.724 56.801 56.100 -0.038 0.000 1.071 148 R CB -0.158 30.107 30.300 -0.058 0.000 1.025 148 R HN 0.318 nan 8.270 nan 0.000 0.495 149 A N 1.582 124.366 122.820 -0.061 0.000 2.430 149 A HA 0.217 4.533 4.320 -0.006 0.000 0.243 149 A C 0.144 177.721 177.584 -0.012 0.000 1.254 149 A CA -0.472 51.520 52.037 -0.074 0.000 0.914 149 A CB 0.240 19.159 19.000 -0.134 0.000 0.998 149 A HN 0.190 nan 8.150 nan 0.000 0.515 150 K N -1.007 119.402 120.400 0.015 0.000 3.209 150 K HA -0.203 4.114 4.320 -0.006 0.000 0.289 150 K C -0.306 176.334 176.600 0.066 0.000 1.191 150 K CA 1.294 57.602 56.287 0.035 0.000 0.851 150 K CB -2.071 30.441 32.500 0.019 0.000 1.242 150 K HN 0.752 nan 8.250 nan 0.000 0.480 151 Q N -0.327 119.540 119.800 0.110 0.000 2.378 151 Q HA 0.556 4.892 4.340 -0.006 0.000 0.276 151 Q C 0.085 176.228 176.000 0.239 0.000 1.083 151 Q CA -0.571 55.337 55.803 0.174 0.000 0.856 151 Q CB 1.724 30.595 28.738 0.221 0.000 1.383 151 Q HN 0.256 nan 8.270 nan 0.000 0.458 152 T N -1.670 113.009 114.554 0.208 0.000 2.912 152 T HA 0.571 4.918 4.350 -0.006 0.000 0.288 152 T C -0.651 174.038 174.700 -0.018 0.000 1.030 152 T CA -0.945 61.219 62.100 0.107 0.000 1.020 152 T CB 0.828 69.728 68.868 0.054 0.000 1.056 152 T HN 0.431 nan 8.240 nan 0.000 0.480 153 L N 2.845 123.871 121.223 -0.328 0.000 2.499 153 L HA 0.351 4.687 4.340 -0.006 0.000 0.273 153 L C -2.385 174.373 176.870 -0.187 0.000 1.195 153 L CA -1.312 53.136 54.840 -0.653 0.000 0.882 153 L CB -0.340 41.398 42.059 -0.534 0.000 1.133 153 L HN 0.469 nan 8.230 nan 0.000 0.483 154 P HA -0.044 nan 4.420 nan 0.000 0.264 154 P C 0.869 178.144 177.300 -0.042 0.000 1.183 154 P CA -0.135 62.974 63.100 0.015 0.000 0.763 154 P CB 0.539 32.287 31.700 0.079 0.000 0.807 155 V N 3.723 123.604 119.914 -0.054 0.000 2.453 155 V HA -0.248 3.868 4.120 -0.006 0.000 0.252 155 V C 2.084 178.096 176.094 -0.138 0.000 1.068 155 V CA 1.614 63.886 62.300 -0.046 0.000 1.070 155 V CB -1.038 30.780 31.823 -0.008 0.000 0.664 155 V HN 0.591 nan 8.190 nan 0.000 0.461 156 I N -0.462 119.959 120.570 -0.248 0.000 2.264 156 I HA -0.241 3.925 4.170 -0.006 0.000 0.248 156 I C 2.143 177.988 176.117 -0.455 0.000 1.111 156 I CA 1.796 62.873 61.300 -0.371 0.000 1.382 156 I CB -0.437 37.282 38.000 -0.469 0.000 1.060 156 I HN 0.324 nan 8.210 nan 0.000 0.418 157 Y N -0.572 119.536 120.300 -0.320 0.000 2.337 157 Y HA -0.048 4.498 4.550 -0.007 0.000 0.293 157 Y C 2.538 178.056 175.900 -0.637 0.000 1.123 157 Y CA 1.234 58.947 58.100 -0.645 0.000 1.201 157 Y CB -0.982 37.085 38.460 -0.655 0.000 1.011 157 Y HN -0.021 nan 8.280 nan 0.000 0.545 158 V N 0.115 119.956 119.914 -0.122 0.000 2.407 158 V HA -0.291 3.825 4.120 -0.006 0.000 0.248 158 V C 2.120 178.318 176.094 0.173 0.000 1.055 158 V CA 1.825 64.160 62.300 0.059 0.000 1.049 158 V CB -0.497 31.408 31.823 0.136 0.000 0.662 158 V HN 0.335 nan 8.190 nan 0.000 0.455 159 K N -0.128 120.300 120.400 0.046 0.000 2.001 159 K HA -0.089 4.227 4.320 -0.006 0.000 0.208 159 K C 2.142 178.863 176.600 0.202 0.000 1.048 159 K CA 1.374 57.716 56.287 0.092 0.000 0.932 159 K CB -0.351 31.998 32.500 -0.251 0.000 0.715 159 K HN 0.311 nan 8.250 nan 0.000 0.437 160 L N 0.044 121.252 121.223 -0.024 0.000 2.012 160 L HA -0.235 4.101 4.340 -0.006 0.000 0.210 160 L C 2.477 179.466 176.870 0.198 0.000 1.073 160 L CA 1.271 56.114 54.840 0.004 0.000 0.748 160 L CB -0.554 41.449 42.059 -0.094 0.000 0.891 160 L HN 0.190 nan 8.230 nan 0.000 0.431 161 Y N -1.219 119.156 120.300 0.125 0.000 2.163 161 Y HA -0.190 4.356 4.550 -0.007 0.000 0.288 161 Y C 2.617 178.551 175.900 0.057 0.000 1.136 161 Y CA 0.676 58.820 58.100 0.073 0.000 1.147 161 Y CB -0.726 37.765 38.460 0.051 0.000 0.987 161 Y HN 0.109 nan 8.280 nan 0.000 0.509 162 M N -1.418 118.375 119.600 0.322 0.000 2.175 162 M HA -0.222 4.254 4.480 -0.006 0.000 0.264 162 M C 2.178 178.579 176.300 0.168 0.000 1.063 162 M CA 1.292 56.737 55.300 0.242 0.000 1.119 162 M CB -1.636 31.281 32.600 0.529 0.000 1.377 162 M HN 0.378 nan 8.290 nan 0.000 0.415 163 Y N 1.521 121.790 120.300 -0.052 0.000 2.145 163 Y HA -0.268 4.278 4.550 -0.006 0.000 0.286 163 Y C 2.399 178.212 175.900 -0.145 0.000 1.145 163 Y CA 2.009 59.837 58.100 -0.452 0.000 1.148 163 Y CB -0.296 37.782 38.460 -0.637 0.000 0.981 163 Y HN 0.322 nan 8.280 nan 0.000 0.507 164 Q N -0.557 119.281 119.800 0.063 0.000 2.124 164 Q HA -0.180 4.156 4.340 -0.006 0.000 0.202 164 Q C 2.166 178.108 176.000 -0.097 0.000 0.977 164 Q CA 1.530 57.329 55.803 -0.008 0.000 0.850 164 Q CB -0.313 28.467 28.738 0.071 0.000 0.901 164 Q HN 0.519 nan 8.270 nan 0.000 0.429 165 L N -0.320 120.822 121.223 -0.135 0.000 2.056 165 L HA -0.118 4.218 4.340 -0.006 0.000 0.207 165 L C 1.737 178.449 176.870 -0.262 0.000 1.078 165 L CA 1.720 56.414 54.840 -0.243 0.000 0.749 165 L CB -0.498 41.349 42.059 -0.353 0.000 0.901 165 L HN 0.052 nan 8.230 nan 0.000 0.433 166 F N 0.117 119.977 119.950 -0.151 0.000 2.234 166 F HA -0.078 4.445 4.527 -0.007 0.000 0.299 166 F C 2.652 178.327 175.800 -0.209 0.000 1.087 166 F CA 1.152 59.052 58.000 -0.166 0.000 1.340 166 F CB -0.599 38.308 39.000 -0.155 0.000 1.031 166 F HN 0.068 nan 8.300 nan 0.000 0.500 167 R N -0.009 120.418 120.500 -0.121 0.000 2.066 167 R HA -0.141 4.195 4.340 -0.006 0.000 0.232 167 R C 2.552 178.756 176.300 -0.159 0.000 1.131 167 R CA 1.707 57.739 56.100 -0.114 0.000 0.955 167 R CB -0.703 29.502 30.300 -0.157 0.000 0.851 167 R HN 0.369 nan 8.270 nan 0.000 0.432 168 S N 0.907 116.484 115.700 -0.204 0.000 2.383 168 S HA -0.121 4.345 4.470 -0.006 0.000 0.229 168 S C 2.066 176.585 174.600 -0.136 0.000 1.030 168 S CA 0.996 59.032 58.200 -0.273 0.000 1.002 168 S CB -0.443 62.677 63.200 -0.134 0.000 0.829 168 S HN 0.234 nan 8.310 nan 0.000 0.467 169 L N 1.143 122.276 121.223 -0.150 0.000 2.072 169 L HA 0.050 4.386 4.340 -0.006 0.000 0.205 169 L C 3.235 179.907 176.870 -0.330 0.000 1.079 169 L CA 1.034 55.691 54.840 -0.304 0.000 0.752 169 L CB -0.905 40.989 42.059 -0.274 0.000 0.906 169 L HN 0.472 nan 8.230 nan 0.000 0.436 170 A N -0.532 122.233 122.820 -0.091 0.000 1.940 170 A HA -0.294 4.022 4.320 -0.006 0.000 0.219 170 A C 2.176 179.793 177.584 0.056 0.000 1.176 170 A CA 1.654 53.701 52.037 0.016 0.000 0.631 170 A CB -0.829 18.224 19.000 0.087 0.000 0.814 170 A HN 0.493 nan 8.150 nan 0.000 0.446 171 Y N 1.186 121.426 120.300 -0.099 0.000 2.133 171 Y HA -0.166 4.380 4.550 -0.006 0.000 0.287 171 Y C 2.150 178.119 175.900 0.116 0.000 1.134 171 Y CA 2.025 60.100 58.100 -0.041 0.000 1.133 171 Y CB -0.259 38.065 38.460 -0.228 0.000 0.987 171 Y HN 0.394 nan 8.280 nan 0.000 0.502 172 I N -2.244 118.420 120.570 0.157 0.000 2.394 172 I HA -0.248 3.918 4.170 -0.006 0.000 0.251 172 I C 1.874 178.151 176.117 0.266 0.000 1.136 172 I CA 1.864 63.293 61.300 0.216 0.000 1.425 172 I CB -0.975 37.220 38.000 0.324 0.000 1.079 172 I HN 0.255 nan 8.210 nan 0.000 0.425 173 H N 1.433 120.564 119.070 0.102 0.000 2.457 173 H HA -0.085 4.468 4.556 -0.006 0.000 0.294 173 H C 2.584 177.908 175.328 -0.007 0.000 1.064 173 H CA 1.039 57.129 56.048 0.071 0.000 1.330 173 H CB 0.118 29.926 29.762 0.077 0.000 1.395 173 H HN 0.573 nan 8.280 nan 0.000 0.541 174 S N 0.409 116.110 115.700 0.002 0.000 2.474 174 S HA -0.124 4.342 4.470 -0.006 0.000 0.235 174 S C 1.324 175.719 174.600 -0.341 0.000 0.997 174 S CA 0.790 58.865 58.200 -0.209 0.000 0.949 174 S CB -0.434 62.549 63.200 -0.360 0.000 0.766 174 S HN 0.293 nan 8.310 nan 0.000 0.517 175 F N 1.640 121.540 119.950 -0.084 0.000 2.693 175 F HA 0.429 4.952 4.527 -0.007 0.000 0.303 175 F C 1.869 177.654 175.800 -0.026 0.000 1.097 175 F CA 0.062 58.014 58.000 -0.080 0.000 1.330 175 F CB 0.168 39.088 39.000 -0.133 0.000 1.067 175 F HN 0.373 nan 8.300 nan 0.000 0.565 176 G N 1.358 110.238 108.800 0.134 0.000 2.148 176 G HA2 -0.313 3.643 3.960 -0.006 0.000 0.254 176 G HA3 -0.313 3.643 3.960 -0.006 0.000 0.254 176 G C 0.165 175.130 174.900 0.107 0.000 0.981 176 G CA -0.165 44.987 45.100 0.087 0.000 0.670 176 G HN 0.327 nan 8.290 nan 0.000 0.528 177 I N 0.521 121.202 120.570 0.185 0.000 2.331 177 I HA 0.409 4.576 4.170 -0.006 0.000 0.292 177 I C 0.707 176.991 176.117 0.278 0.000 0.998 177 I CA -0.770 60.647 61.300 0.194 0.000 1.267 177 I CB 1.468 39.586 38.000 0.197 0.000 1.386 177 I HN 0.211 nan 8.210 nan 0.000 0.476 178 C N 6.616 126.036 119.300 0.199 0.000 2.329 178 C HA 0.281 4.737 4.460 -0.006 0.000 0.329 178 C C 1.761 176.876 174.990 0.210 0.000 1.275 178 C CA -0.410 58.745 59.018 0.228 0.000 1.726 178 C CB 0.456 28.277 27.740 0.134 0.000 2.291 178 C HN 0.876 nan 8.230 nan 0.000 0.514 179 H N 3.691 122.848 119.070 0.145 0.000 2.326 179 H HA -0.003 4.549 4.556 -0.007 0.000 0.301 179 H C 1.340 176.637 175.328 -0.051 0.000 1.081 179 H CA 2.270 58.298 56.048 -0.033 0.000 1.334 179 H CB 0.107 29.782 29.762 -0.145 0.000 1.385 179 H HN 0.889 nan 8.280 nan 0.000 0.504 180 R N -0.400 120.188 120.500 0.147 0.000 3.954 180 R HA -0.182 4.154 4.340 -0.006 0.000 0.422 180 R C -0.579 175.769 176.300 0.080 0.000 1.091 180 R CA 1.106 57.250 56.100 0.073 0.000 1.168 180 R CB -1.685 28.624 30.300 0.014 0.000 1.752 180 R HN 0.357 nan 8.270 nan 0.000 0.547 181 D N 0.177 120.734 120.400 0.262 0.000 3.216 181 D HA 0.177 4.814 4.640 -0.006 0.000 0.348 181 D C -0.488 175.846 176.300 0.058 0.000 1.407 181 D CA -0.300 53.785 54.000 0.140 0.000 0.744 181 D CB 0.335 41.147 40.800 0.020 0.000 1.264 181 D HN 0.036 nan 8.370 nan 0.000 0.543 182 I N 2.567 123.107 120.570 -0.049 0.000 2.517 182 I HA 0.192 4.358 4.170 -0.006 0.000 0.285 182 I C 0.636 176.558 176.117 -0.326 0.000 1.106 182 I CA 0.424 61.554 61.300 -0.284 0.000 1.402 182 I CB -0.033 37.846 38.000 -0.202 0.000 1.399 182 I HN 0.254 nan 8.210 nan 0.000 0.535 183 K N 6.160 126.283 120.400 -0.461 0.000 2.597 183 K HA 0.461 4.777 4.320 -0.006 0.000 0.282 183 K C -2.931 173.382 176.600 -0.479 0.000 0.975 183 K CA -1.322 54.507 56.287 -0.764 0.000 0.867 183 K CB 1.300 33.355 32.500 -0.742 0.000 1.465 183 K HN -0.100 nan 8.250 nan 0.000 0.417 184 P HA -0.214 nan 4.420 nan 0.000 0.217 184 P C 0.782 178.028 177.300 -0.090 0.000 1.151 184 P CA 1.503 64.524 63.100 -0.133 0.000 0.849 184 P CB 0.154 31.899 31.700 0.076 0.000 0.787 185 Q N -1.503 118.204 119.800 -0.155 0.000 2.291 185 Q HA -0.055 4.281 4.340 -0.006 0.000 0.205 185 Q C 0.801 176.699 176.000 -0.170 0.000 0.970 185 Q CA 0.750 56.446 55.803 -0.178 0.000 0.876 185 Q CB -0.370 28.181 28.738 -0.312 0.000 0.935 185 Q HN 0.313 nan 8.270 nan 0.000 0.455 186 N N 0.142 118.719 118.700 -0.205 0.000 2.279 186 N HA 0.145 4.881 4.740 -0.006 0.000 0.226 186 N C -0.807 174.576 175.510 -0.212 0.000 1.126 186 N CA 0.280 53.211 53.050 -0.198 0.000 0.846 186 N CB 0.640 38.995 38.487 -0.220 0.000 1.050 186 N HN 0.152 nan 8.380 nan 0.000 0.502 187 L N 1.500 122.604 121.223 -0.199 0.000 2.337 187 L HA 0.435 4.771 4.340 -0.006 0.000 0.269 187 L C -0.190 176.562 176.870 -0.198 0.000 1.018 187 L CA -0.427 54.289 54.840 -0.206 0.000 0.876 187 L CB 1.154 43.079 42.059 -0.225 0.000 1.236 187 L HN -0.194 nan 8.230 nan 0.000 0.436 188 L N 4.094 125.211 121.223 -0.178 0.000 2.395 188 L HA 0.501 4.837 4.340 -0.006 0.000 0.269 188 L C -0.299 176.441 176.870 -0.217 0.000 1.133 188 L CA -0.293 54.435 54.840 -0.188 0.000 0.812 188 L CB 1.087 43.044 42.059 -0.169 0.000 1.125 188 L HN 0.462 nan 8.230 nan 0.000 0.452 189 L N 2.120 123.206 121.223 -0.228 0.000 2.408 189 L HA 0.414 4.750 4.340 -0.006 0.000 0.268 189 L C -0.764 176.013 176.870 -0.156 0.000 0.986 189 L CA -0.593 54.106 54.840 -0.235 0.000 0.820 189 L CB 2.511 44.364 42.059 -0.345 0.000 1.303 189 L HN 0.534 nan 8.230 nan 0.000 0.411 190 D N 3.529 123.870 120.400 -0.098 0.000 2.329 190 D HA 0.261 4.897 4.640 -0.006 0.000 0.232 190 D C -2.001 174.286 176.300 -0.021 0.000 1.088 190 D CA -1.786 52.181 54.000 -0.056 0.000 0.835 190 D CB 2.496 43.277 40.800 -0.032 0.000 1.078 190 D HN 0.167 nan 8.370 nan 0.000 0.495 191 P HA -0.128 nan 4.420 nan 0.000 0.216 191 P C 0.645 177.957 177.300 0.022 0.000 1.153 191 P CA 1.051 64.142 63.100 -0.015 0.000 0.858 191 P CB 0.442 32.124 31.700 -0.030 0.000 0.789 192 D N -1.450 118.964 120.400 0.023 0.000 2.103 192 D HA -0.092 4.544 4.640 -0.006 0.000 0.199 192 D C 1.923 178.253 176.300 0.050 0.000 0.978 192 D CA 2.043 56.064 54.000 0.036 0.000 0.829 192 D CB -1.100 39.715 40.800 0.024 0.000 0.981 192 D HN 0.291 nan 8.370 nan 0.000 0.464 193 T N -2.227 112.352 114.554 0.041 0.000 3.067 193 T HA 0.393 4.739 4.350 -0.006 0.000 0.257 193 T C 1.364 176.107 174.700 0.072 0.000 1.105 193 T CA 0.874 62.998 62.100 0.040 0.000 1.104 193 T CB 0.240 69.117 68.868 0.015 0.000 0.925 193 T HN 0.218 nan 8.240 nan 0.000 0.498 194 A N -0.042 122.847 122.820 0.115 0.000 2.887 194 A HA -0.091 4.225 4.320 -0.006 0.000 0.257 194 A C 0.403 178.095 177.584 0.181 0.000 1.372 194 A CA 0.594 52.767 52.037 0.227 0.000 0.879 194 A CB -2.630 16.521 19.000 0.252 0.000 1.082 194 A HN 0.612 nan 8.150 nan 0.000 0.703 195 V N 0.388 120.345 119.914 0.070 0.000 2.530 195 V HA 0.496 4.612 4.120 -0.006 0.000 0.282 195 V C 0.578 176.663 176.094 -0.014 0.000 1.048 195 V CA 0.629 62.942 62.300 0.023 0.000 0.997 195 V CB 1.477 33.289 31.823 -0.018 0.000 0.987 195 V HN 0.666 nan 8.190 nan 0.000 0.477 196 L N 6.065 127.279 121.223 -0.016 0.000 2.325 196 L HA 0.648 4.984 4.340 -0.006 0.000 0.278 196 L C -0.407 176.421 176.870 -0.071 0.000 1.023 196 L CA -0.418 54.368 54.840 -0.089 0.000 0.811 196 L CB 1.379 43.386 42.059 -0.086 0.000 1.249 196 L HN 0.568 nan 8.230 nan 0.000 0.431 197 K N 5.034 125.378 120.400 -0.093 0.000 2.541 197 K HA 0.362 4.678 4.320 -0.006 0.000 0.250 197 K C -1.395 175.170 176.600 -0.058 0.000 0.950 197 K CA -0.821 55.434 56.287 -0.053 0.000 0.805 197 K CB 2.308 34.781 32.500 -0.045 0.000 1.166 197 K HN 0.419 nan 8.250 nan 0.000 0.430 198 L N 4.054 125.265 121.223 -0.021 0.000 2.416 198 L HA 0.265 4.601 4.340 -0.006 0.000 0.272 198 L C -0.277 176.651 176.870 0.097 0.000 1.161 198 L CA 0.264 55.079 54.840 -0.041 0.000 0.845 198 L CB 0.249 42.292 42.059 -0.026 0.000 1.119 198 L HN 0.914 nan 8.230 nan 0.000 0.464 199 C N 2.196 121.500 119.300 0.008 0.000 3.259 199 C HA 0.682 5.138 4.460 -0.006 0.000 0.328 199 C C -0.321 174.682 174.990 0.022 0.000 1.425 199 C CA -0.702 58.387 59.018 0.119 0.000 1.465 199 C CB 1.429 29.192 27.740 0.038 0.000 1.890 199 C HN 0.981 nan 8.230 nan 0.000 0.450 200 D N -0.143 120.307 120.400 0.083 0.000 3.729 200 D HA -0.160 4.476 4.640 -0.006 0.000 0.242 200 D C -0.596 175.555 176.300 -0.248 0.000 1.091 200 D CA 0.439 54.416 54.000 -0.038 0.000 1.096 200 D CB -0.924 39.808 40.800 -0.114 0.000 0.901 200 D HN 0.618 nan 8.370 nan 0.000 0.416 201 F N 0.332 120.203 119.950 -0.131 0.000 2.660 201 F HA 0.330 4.854 4.527 -0.006 0.000 0.297 201 F C 2.278 177.953 175.800 -0.209 0.000 1.132 201 F CA 0.261 58.125 58.000 -0.227 0.000 1.372 201 F CB 0.519 39.448 39.000 -0.119 0.000 1.003 201 F HN 0.351 nan 8.300 nan 0.000 0.524 202 G N -0.837 107.865 108.800 -0.164 0.000 2.625 202 G HA2 -0.135 3.821 3.960 -0.006 0.000 0.214 202 G HA3 -0.135 3.821 3.960 -0.006 0.000 0.214 202 G C 1.418 176.243 174.900 -0.124 0.000 1.132 202 G CA 0.845 45.849 45.100 -0.160 0.000 0.782 202 G HN 0.353 nan 8.290 nan 0.000 0.538 203 S N -0.507 115.060 115.700 -0.222 0.000 2.603 203 S HA 0.534 5.000 4.470 -0.006 0.000 0.232 203 S C 1.119 175.646 174.600 -0.122 0.000 1.016 203 S CA 0.001 58.121 58.200 -0.133 0.000 0.976 203 S CB 0.768 63.865 63.200 -0.172 0.000 0.921 203 S HN 0.568 nan 8.310 nan 0.000 0.516 204 A N 2.320 125.040 122.820 -0.165 0.000 2.445 204 A HA 0.564 4.880 4.320 -0.006 0.000 0.242 204 A C 0.229 177.826 177.584 0.022 0.000 1.075 204 A CA 0.270 52.266 52.037 -0.067 0.000 0.777 204 A CB 0.273 19.313 19.000 0.068 0.000 1.013 204 A HN 0.309 nan 8.150 nan 0.000 0.493 205 K N 1.018 121.446 120.400 0.047 0.000 2.572 205 K HA 0.273 4.589 4.320 -0.006 0.000 0.263 205 K C -1.016 175.612 176.600 0.046 0.000 0.932 205 K CA -0.508 55.802 56.287 0.037 0.000 0.838 205 K CB 1.375 33.885 32.500 0.017 0.000 1.366 205 K HN 0.844 nan 8.250 nan 0.000 0.425 206 Q N 4.625 124.443 119.800 0.029 0.000 2.281 206 Q HA 0.212 4.548 4.340 -0.006 0.000 0.267 206 Q C -1.139 174.862 176.000 0.001 0.000 1.053 206 Q CA -0.170 55.651 55.803 0.029 0.000 0.905 206 Q CB 0.517 29.268 28.738 0.023 0.000 1.195 206 Q HN 0.460 nan 8.270 nan 0.000 0.398 207 L N 4.957 126.177 121.223 -0.005 0.000 2.265 207 L HA 0.392 4.728 4.340 -0.006 0.000 0.288 207 L C -0.746 176.094 176.870 -0.050 0.000 1.058 207 L CA -0.927 53.883 54.840 -0.050 0.000 0.809 207 L CB 1.186 43.206 42.059 -0.065 0.000 1.179 207 L HN 0.491 nan 8.230 nan 0.000 0.429 208 V N 4.229 124.105 119.914 -0.064 0.000 2.384 208 V HA 0.320 4.437 4.120 -0.006 0.000 0.287 208 V C 0.509 176.565 176.094 -0.064 0.000 1.020 208 V CA -0.791 61.479 62.300 -0.050 0.000 0.850 208 V CB 1.512 33.312 31.823 -0.038 0.000 0.987 208 V HN 0.713 nan 8.190 nan 0.000 0.436 209 R N 2.777 123.246 120.500 -0.052 0.000 2.566 209 R HA 0.231 4.567 4.340 -0.006 0.000 0.273 209 R C 1.440 177.710 176.300 -0.051 0.000 0.981 209 R CA 1.584 57.653 56.100 -0.052 0.000 1.091 209 R CB 0.034 30.313 30.300 -0.035 0.000 0.924 209 R HN 1.181 nan 8.270 nan 0.000 0.411 210 G N 2.511 111.277 108.800 -0.057 0.000 2.267 210 G HA2 -0.313 3.643 3.960 -0.006 0.000 0.257 210 G HA3 -0.313 3.643 3.960 -0.006 0.000 0.257 210 G C -0.175 174.690 174.900 -0.059 0.000 0.998 210 G CA 0.427 45.498 45.100 -0.050 0.000 0.620 210 G HN 0.630 nan 8.290 nan 0.000 0.529 211 E N 1.540 121.695 120.200 -0.074 0.000 2.227 211 E HA 0.463 4.809 4.350 -0.006 0.000 0.282 211 E C -2.441 174.088 176.600 -0.119 0.000 1.015 211 E CA -1.835 54.516 56.400 -0.081 0.000 0.823 211 E CB 1.368 31.023 29.700 -0.076 0.000 1.081 211 E HN 0.191 nan 8.360 nan 0.000 0.396 212 P HA 0.170 nan 4.420 nan 0.000 0.278 212 P C -1.022 176.184 177.300 -0.155 0.000 1.238 212 P CA -0.410 62.615 63.100 -0.124 0.000 0.794 212 P CB 0.755 32.413 31.700 -0.070 0.000 0.955 213 N N 0.154 118.724 118.700 -0.216 0.000 2.229 213 N HA 0.282 5.018 4.740 -0.006 0.000 0.298 213 N C -0.830 174.648 175.510 -0.054 0.000 1.114 213 N CA -0.651 52.285 53.050 -0.189 0.000 0.776 213 N CB 2.184 40.451 38.487 -0.368 0.000 1.501 213 N HN 0.176 nan 8.380 nan 0.000 0.474 214 V N -0.004 119.856 119.914 -0.090 0.000 2.788 214 V HA 0.098 4.214 4.120 -0.006 0.000 0.307 214 V C 1.291 177.316 176.094 -0.115 0.000 1.069 214 V CA 0.153 62.305 62.300 -0.246 0.000 1.173 214 V CB 0.707 32.057 31.823 -0.788 0.000 0.925 214 V HN 0.847 nan 8.190 nan 0.000 0.492 215 S N 2.322 117.968 115.700 -0.089 0.000 2.556 215 S HA 0.104 4.570 4.470 -0.006 0.000 0.216 215 S C 0.853 175.427 174.600 -0.043 0.000 0.970 215 S CA 0.323 58.516 58.200 -0.011 0.000 0.912 215 S CB -0.602 62.647 63.200 0.082 0.000 0.790 215 S HN 1.183 nan 8.310 nan 0.000 0.504 216 Y N 1.283 121.600 120.300 0.029 0.000 2.583 216 Y HA 0.620 5.166 4.550 -0.007 0.000 0.294 216 Y C 0.069 175.972 175.900 0.006 0.000 1.170 216 Y CA -2.256 55.849 58.100 0.010 0.000 1.265 216 Y CB -1.243 37.229 38.460 0.020 0.000 1.119 216 Y HN 0.244 nan 8.280 nan 0.000 0.522 217 I N -1.970 118.568 120.570 -0.053 0.000 3.078 217 I HA 0.580 4.746 4.170 -0.006 0.000 0.318 217 I C 0.539 176.648 176.117 -0.014 0.000 1.016 217 I CA -1.826 59.465 61.300 -0.015 0.000 1.130 217 I CB 0.462 38.422 38.000 -0.067 0.000 1.397 217 I HN 0.182 nan 8.210 nan 0.000 0.570 218 C N 1.405 120.708 119.300 0.005 0.000 0.168 218 C HA -0.092 4.364 4.460 -0.006 0.000 0.017 218 C C 0.430 175.457 174.990 0.062 0.000 0.171 218 C CA 0.016 59.053 59.018 0.033 0.000 0.499 218 C CB -2.023 25.728 27.740 0.018 0.000 3.212 218 C HN 1.066 nan 8.230 nan 0.000 1.118 219 S N 5.650 121.410 115.700 0.101 0.000 2.565 219 S HA 0.459 4.925 4.470 -0.006 0.000 0.276 219 S C 1.083 175.760 174.600 0.129 0.000 1.326 219 S CA -0.072 58.191 58.200 0.104 0.000 1.045 219 S CB 1.561 64.828 63.200 0.112 0.000 0.918 219 S HN 1.031 nan 8.310 nan 0.000 0.505 220 R N 2.842 123.341 120.500 -0.001 0.000 2.344 220 R HA -0.315 4.021 4.340 -0.006 0.000 0.210 220 R C 1.365 177.697 176.300 0.052 0.000 1.089 220 R CA 2.550 58.620 56.100 -0.050 0.000 0.748 220 R CB -1.847 28.290 30.300 -0.272 0.000 0.934 220 R HN 0.831 nan 8.270 nan 0.000 0.364 221 Y N -1.054 119.151 120.300 -0.159 0.000 2.483 221 Y HA -0.118 4.428 4.550 -0.007 0.000 0.291 221 Y C 1.279 176.885 175.900 -0.489 0.000 1.143 221 Y CA 0.369 58.230 58.100 -0.398 0.000 1.289 221 Y CB -0.158 37.877 38.460 -0.708 0.000 0.983 221 Y HN 0.184 nan 8.280 nan 0.000 0.556 222 Y N -0.393 120.100 120.300 0.321 0.000 2.507 222 Y HA 0.197 4.744 4.550 -0.006 0.000 0.254 222 Y C 0.446 176.558 175.900 0.353 0.000 1.171 222 Y CA -0.861 57.431 58.100 0.321 0.000 1.238 222 Y CB 0.035 38.607 38.460 0.188 0.000 1.148 222 Y HN -0.156 nan 8.280 nan 0.000 0.525 223 R N 1.371 122.050 120.500 0.299 0.000 2.389 223 R HA 0.527 4.863 4.340 -0.006 0.000 0.295 223 R C 0.303 176.538 176.300 -0.108 0.000 1.075 223 R CA -0.239 55.927 56.100 0.109 0.000 1.005 223 R CB 0.760 31.062 30.300 0.003 0.000 0.987 223 R HN 0.140 nan 8.270 nan 0.000 0.452 224 A N 5.108 127.718 122.820 -0.350 0.000 2.483 224 A HA 0.174 4.490 4.320 -0.006 0.000 0.238 224 A C -1.405 175.720 177.584 -0.765 0.000 1.070 224 A CA -1.208 50.212 52.037 -1.029 0.000 0.770 224 A CB 0.072 18.777 19.000 -0.492 0.000 1.008 224 A HN 0.487 nan 8.150 nan 0.000 0.497 225 P HA -0.232 nan 4.420 nan 0.000 0.216 225 P C 1.340 178.528 177.300 -0.187 0.000 1.153 225 P CA 1.738 64.530 63.100 -0.513 0.000 0.858 225 P CB 0.053 31.560 31.700 -0.321 0.000 0.789 226 E N 0.214 120.361 120.200 -0.088 0.000 2.153 226 E HA -0.159 4.187 4.350 -0.006 0.000 0.194 226 E C 1.932 178.542 176.600 0.016 0.000 0.988 226 E CA 1.191 57.636 56.400 0.075 0.000 0.811 226 E CB -1.300 28.435 29.700 0.058 0.000 0.746 226 E HN 0.296 nan 8.360 nan 0.000 0.466 227 L N 0.417 121.559 121.223 -0.136 0.000 2.109 227 L HA -0.026 4.310 4.340 -0.006 0.000 0.207 227 L C 2.790 179.597 176.870 -0.104 0.000 1.086 227 L CA 0.714 55.464 54.840 -0.151 0.000 0.760 227 L CB -0.364 41.547 42.059 -0.247 0.000 0.910 227 L HN 0.039 nan 8.230 nan 0.000 0.437 228 I N -0.711 119.744 120.570 -0.192 0.000 2.226 228 I HA -0.286 3.880 4.170 -0.006 0.000 0.245 228 I C 1.978 177.977 176.117 -0.196 0.000 1.100 228 I CA 1.430 62.586 61.300 -0.241 0.000 1.374 228 I CB -0.231 37.519 38.000 -0.416 0.000 1.057 228 I HN 0.114 nan 8.210 nan 0.000 0.413 229 F N 1.083 121.001 119.950 -0.054 0.000 2.771 229 F HA 0.121 4.643 4.527 -0.008 0.000 0.299 229 F C 1.853 177.652 175.800 -0.002 0.000 1.177 229 F CA 0.754 58.739 58.000 -0.025 0.000 1.450 229 F CB -0.735 38.240 39.000 -0.042 0.000 1.114 229 F HN 0.223 nan 8.300 nan 0.000 0.587 230 G N 0.078 108.964 108.800 0.144 0.000 2.137 230 G HA2 -0.132 3.824 3.960 -0.006 0.000 0.237 230 G HA3 -0.132 3.824 3.960 -0.006 0.000 0.237 230 G C 0.452 175.429 174.900 0.128 0.000 1.002 230 G CA -0.144 45.027 45.100 0.119 0.000 0.702 230 G HN 0.654 nan 8.290 nan 0.000 0.515 231 A N -0.670 122.238 122.820 0.145 0.000 2.483 231 A HA 0.646 4.963 4.320 -0.006 0.000 0.238 231 A C 1.317 179.033 177.584 0.221 0.000 1.070 231 A CA 1.664 53.795 52.037 0.158 0.000 0.770 231 A CB 0.606 19.709 19.000 0.170 0.000 1.008 231 A HN 0.969 nan 8.150 nan 0.000 0.497 232 T N -0.672 113.960 114.554 0.131 0.000 3.040 232 T HA 0.094 4.440 4.350 -0.006 0.000 0.266 232 T C 0.338 174.963 174.700 -0.124 0.000 1.005 232 T CA 0.640 62.775 62.100 0.059 0.000 0.906 232 T CB -0.230 68.651 68.868 0.022 0.000 1.082 232 T HN 0.830 nan 8.240 nan 0.000 0.531 233 D N 0.631 120.986 120.400 -0.074 0.000 2.559 233 D HA 0.101 4.737 4.640 -0.006 0.000 0.234 233 D C 0.367 176.591 176.300 -0.126 0.000 1.226 233 D CA -0.660 53.252 54.000 -0.147 0.000 0.830 233 D CB -1.068 39.694 40.800 -0.063 0.000 1.028 233 D HN 0.550 nan 8.370 nan 0.000 0.492 234 Y N 0.537 120.828 120.300 -0.015 0.000 2.385 234 Y HA 0.438 4.984 4.550 -0.007 0.000 0.346 234 Y C 0.960 176.850 175.900 -0.017 0.000 1.270 234 Y CA -0.750 57.344 58.100 -0.011 0.000 1.472 234 Y CB 0.067 38.520 38.460 -0.011 0.000 1.354 234 Y HN -0.031 nan 8.280 nan 0.000 0.611 235 T N -2.729 111.945 114.554 0.200 0.000 2.804 235 T HA 0.319 4.666 4.350 -0.006 0.000 0.272 235 T C 0.803 175.576 174.700 0.121 0.000 0.986 235 T CA -0.413 61.740 62.100 0.088 0.000 0.999 235 T CB 0.959 69.847 68.868 0.034 0.000 1.307 235 T HN 0.623 nan 8.240 nan 0.000 0.586 236 S N 0.822 116.497 115.700 -0.042 0.000 2.469 236 S HA -0.080 4.386 4.470 -0.006 0.000 0.238 236 S C 2.159 176.718 174.600 -0.068 0.000 0.998 236 S CA 1.186 59.251 58.200 -0.225 0.000 0.957 236 S CB -0.786 61.965 63.200 -0.749 0.000 0.764 236 S HN 0.893 nan 8.310 nan 0.000 0.514 237 S N 2.212 117.942 115.700 0.049 0.000 2.537 237 S HA -0.086 4.380 4.470 -0.006 0.000 0.240 237 S C 1.716 176.445 174.600 0.216 0.000 0.981 237 S CA 0.833 59.127 58.200 0.157 0.000 0.948 237 S CB -1.028 62.260 63.200 0.148 0.000 0.759 237 S HN 0.773 nan 8.310 nan 0.000 0.531 238 I N -0.828 119.847 120.570 0.174 0.000 2.493 238 I HA -0.049 4.118 4.170 -0.006 0.000 0.254 238 I C 1.551 177.816 176.117 0.247 0.000 1.160 238 I CA 1.418 62.817 61.300 0.164 0.000 1.445 238 I CB -0.508 37.492 38.000 -0.000 0.000 1.086 238 I HN -0.020 nan 8.210 nan 0.000 0.433 239 D N 1.552 122.106 120.400 0.257 0.000 2.178 239 D HA -0.092 4.544 4.640 -0.006 0.000 0.202 239 D C 2.488 178.961 176.300 0.289 0.000 0.974 239 D CA 1.171 55.336 54.000 0.274 0.000 0.841 239 D CB -0.113 40.917 40.800 0.383 0.000 0.953 239 D HN 0.309 nan 8.370 nan 0.000 0.478 240 V N 0.726 120.852 119.914 0.353 0.000 2.427 240 V HA -0.164 3.952 4.120 -0.006 0.000 0.248 240 V C 2.123 178.422 176.094 0.341 0.000 1.051 240 V CA 1.061 63.586 62.300 0.374 0.000 1.048 240 V CB -0.383 31.645 31.823 0.340 0.000 0.666 240 V HN 0.402 nan 8.190 nan 0.000 0.456 241 W N 1.048 122.460 121.300 0.186 0.000 2.355 241 W HA -0.183 4.474 4.660 -0.005 0.000 0.309 241 W C 2.424 179.063 176.519 0.200 0.000 1.206 241 W CA 1.932 59.385 57.345 0.181 0.000 1.284 241 W CB -0.484 29.065 29.460 0.149 0.000 1.145 241 W HN 0.316 nan 8.180 nan 0.000 0.502 242 S N 1.116 117.069 115.700 0.422 0.000 2.370 242 S HA -0.168 4.299 4.470 -0.006 0.000 0.226 242 S C 2.140 176.824 174.600 0.141 0.000 1.033 242 S CA 1.850 60.247 58.200 0.329 0.000 1.011 242 S CB -0.800 62.556 63.200 0.260 0.000 0.852 242 S HN 0.363 nan 8.310 nan 0.000 0.457 243 A N 1.397 124.255 122.820 0.064 0.000 1.930 243 A HA 0.104 4.420 4.320 -0.006 0.000 0.217 243 A C 2.325 179.897 177.584 -0.021 0.000 1.175 243 A CA 1.624 53.611 52.037 -0.082 0.000 0.627 243 A CB -1.328 17.508 19.000 -0.273 0.000 0.815 243 A HN 0.519 nan 8.150 nan 0.000 0.443 244 G N -0.930 107.885 108.800 0.026 0.000 2.422 244 G HA2 -0.253 3.703 3.960 -0.006 0.000 0.218 244 G HA3 -0.253 3.703 3.960 -0.006 0.000 0.218 244 G C 1.523 176.358 174.900 -0.108 0.000 1.146 244 G CA 1.316 46.380 45.100 -0.059 0.000 0.769 244 G HN 0.521 nan 8.290 nan 0.000 0.547 245 C N -0.200 119.047 119.300 -0.089 0.000 2.435 245 C HA 0.062 4.519 4.460 -0.006 0.000 0.279 245 C C 3.027 178.090 174.990 0.121 0.000 1.321 245 C CA 0.482 59.497 59.018 -0.005 0.000 1.752 245 C CB -0.752 27.093 27.740 0.177 0.000 1.959 245 C HN 0.290 nan 8.230 nan 0.000 0.500 246 V N 0.866 120.859 119.914 0.131 0.000 2.379 246 V HA -0.165 3.951 4.120 -0.006 0.000 0.245 246 V C 2.353 178.475 176.094 0.047 0.000 1.044 246 V CA 1.857 64.215 62.300 0.097 0.000 1.036 246 V CB -0.712 31.096 31.823 -0.025 0.000 0.664 246 V HN 0.516 nan 8.190 nan 0.000 0.453 247 L N 1.231 122.457 121.223 0.005 0.000 1.989 247 L HA -0.116 4.220 4.340 -0.006 0.000 0.211 247 L C 2.460 179.305 176.870 -0.042 0.000 1.071 247 L CA 2.585 57.412 54.840 -0.021 0.000 0.749 247 L CB -1.043 40.982 42.059 -0.058 0.000 0.890 247 L HN 0.206 nan 8.230 nan 0.000 0.431 248 A N -0.818 121.996 122.820 -0.011 0.000 1.908 248 A HA -0.295 4.021 4.320 -0.006 0.000 0.218 248 A C 2.336 180.003 177.584 0.138 0.000 1.181 248 A CA 1.914 54.032 52.037 0.134 0.000 0.627 248 A CB -0.839 18.246 19.000 0.142 0.000 0.818 248 A HN 0.676 nan 8.150 nan 0.000 0.445 249 E N -0.201 120.038 120.200 0.065 0.000 2.077 249 E HA -0.155 4.191 4.350 -0.006 0.000 0.193 249 E C 1.879 178.522 176.600 0.072 0.000 0.989 249 E CA 1.103 57.546 56.400 0.071 0.000 0.800 249 E CB -0.205 29.569 29.700 0.124 0.000 0.746 249 E HN 0.648 nan 8.360 nan 0.000 0.452 250 L N 0.434 121.692 121.223 0.057 0.000 2.141 250 L HA -0.151 4.185 4.340 -0.006 0.000 0.209 250 L C 2.408 179.288 176.870 0.017 0.000 1.094 250 L CA 0.588 55.450 54.840 0.037 0.000 0.763 250 L CB -0.235 41.851 42.059 0.047 0.000 0.908 250 L HN 0.252 nan 8.230 nan 0.000 0.437 251 L N -0.821 120.405 121.223 0.005 0.000 2.068 251 L HA -0.158 4.178 4.340 -0.006 0.000 0.204 251 L C 2.409 179.347 176.870 0.113 0.000 1.076 251 L CA 0.977 55.801 54.840 -0.026 0.000 0.753 251 L CB -0.328 41.563 42.059 -0.280 0.000 0.910 251 L HN 0.216 nan 8.230 nan 0.000 0.439 252 L N -0.627 120.718 121.223 0.203 0.000 2.109 252 L HA -0.015 4.321 4.340 -0.006 0.000 0.207 252 L C 1.690 178.610 176.870 0.084 0.000 1.086 252 L CA 1.133 56.074 54.840 0.169 0.000 0.760 252 L CB -0.522 41.601 42.059 0.107 0.000 0.910 252 L HN 0.543 nan 8.230 nan 0.000 0.437 253 G N -0.514 108.326 108.800 0.067 0.000 2.179 253 G HA2 -0.207 3.749 3.960 -0.006 0.000 0.220 253 G HA3 -0.207 3.749 3.960 -0.006 0.000 0.220 253 G C 0.104 175.028 174.900 0.040 0.000 0.990 253 G CA 0.246 45.380 45.100 0.056 0.000 0.646 253 G HN 0.485 nan 8.290 nan 0.000 0.517 254 Q N -1.215 118.600 119.800 0.024 0.000 2.575 254 Q HA 0.640 4.976 4.340 -0.006 0.000 0.290 254 Q C -3.405 172.574 176.000 -0.035 0.000 0.963 254 Q CA -2.210 53.593 55.803 0.001 0.000 0.783 254 Q CB 1.528 30.250 28.738 -0.026 0.000 1.467 254 Q HN 0.082 nan 8.270 nan 0.000 0.402 255 P HA 0.052 nan 4.420 nan 0.000 0.266 255 P C -0.125 177.013 177.300 -0.270 0.000 1.195 255 P CA 0.156 63.155 63.100 -0.168 0.000 0.768 255 P CB 0.563 32.050 31.700 -0.356 0.000 0.838 256 I N 1.814 122.172 120.570 -0.353 0.000 2.716 256 I HA 0.016 4.182 4.170 -0.006 0.000 0.259 256 I C -0.049 175.697 176.117 -0.618 0.000 1.172 256 I CA 0.836 61.801 61.300 -0.559 0.000 1.478 256 I CB 0.253 37.777 38.000 -0.793 0.000 1.104 256 I HN 0.131 nan 8.210 nan 0.000 0.439 257 F N 2.856 122.698 119.950 -0.180 0.000 2.542 257 F HA 0.450 4.974 4.527 -0.005 0.000 0.323 257 F C -2.259 173.393 175.800 -0.247 0.000 1.411 257 F CA -3.286 54.627 58.000 -0.145 0.000 1.124 257 F CB -0.425 38.575 39.000 -0.000 0.000 1.331 257 F HN -0.066 nan 8.300 nan 0.000 0.560 258 P HA 0.568 nan 4.420 nan 0.000 0.274 258 P C 0.018 177.255 177.300 -0.104 0.000 1.256 258 P CA -0.060 62.707 63.100 -0.554 0.000 0.795 258 P CB 2.067 33.412 31.700 -0.591 0.000 1.038 259 G N 0.341 109.180 108.800 0.065 0.000 2.322 259 G HA2 0.054 4.010 3.960 -0.006 0.000 0.289 259 G HA3 0.054 4.010 3.960 -0.006 0.000 0.289 259 G C -0.413 174.598 174.900 0.185 0.000 1.687 259 G CA -0.495 44.673 45.100 0.113 0.000 0.944 259 G HN 0.321 nan 8.290 nan 0.000 0.718 260 D N -0.171 120.303 120.400 0.123 0.000 2.347 260 D HA 0.150 4.786 4.640 -0.006 0.000 0.213 260 D C 1.639 177.978 176.300 0.066 0.000 0.985 260 D CA 1.420 55.480 54.000 0.099 0.000 0.879 260 D CB 0.584 41.427 40.800 0.073 0.000 0.919 260 D HN 0.693 nan 8.370 nan 0.000 0.526 261 S N -1.956 113.780 115.700 0.060 0.000 2.634 261 S HA 0.584 5.050 4.470 -0.006 0.000 0.296 261 S C 1.308 175.930 174.600 0.037 0.000 1.104 261 S CA -0.431 57.793 58.200 0.041 0.000 0.920 261 S CB 1.886 65.107 63.200 0.034 0.000 1.111 261 S HN -0.035 nan 8.310 nan 0.000 0.493 262 G N 0.554 109.363 108.800 0.015 0.000 2.422 262 G HA2 -0.103 3.853 3.960 -0.006 0.000 0.218 262 G HA3 -0.103 3.853 3.960 -0.006 0.000 0.218 262 G C 1.122 176.021 174.900 -0.002 0.000 1.146 262 G CA 0.982 46.070 45.100 -0.021 0.000 0.769 262 G HN 0.651 nan 8.290 nan 0.000 0.547 263 V N 1.548 121.497 119.914 0.058 0.000 2.287 263 V HA -0.187 3.929 4.120 -0.006 0.000 0.248 263 V C 2.569 178.756 176.094 0.154 0.000 1.053 263 V CA 2.247 64.643 62.300 0.160 0.000 1.027 263 V CB -0.439 31.447 31.823 0.104 0.000 0.646 263 V HN 0.277 nan 8.190 nan 0.000 0.447 264 D N -0.474 119.978 120.400 0.086 0.000 2.144 264 D HA -0.169 4.467 4.640 -0.006 0.000 0.199 264 D C 2.340 178.666 176.300 0.043 0.000 0.984 264 D CA 1.155 55.198 54.000 0.071 0.000 0.834 264 D CB -0.239 40.595 40.800 0.057 0.000 0.955 264 D HN 0.537 nan 8.370 nan 0.000 0.465 265 Q N -0.013 119.802 119.800 0.024 0.000 2.084 265 Q HA -0.036 4.300 4.340 -0.006 0.000 0.202 265 Q C 2.471 178.407 176.000 -0.105 0.000 0.978 265 Q CA 0.695 56.496 55.803 -0.002 0.000 0.844 265 Q CB -0.081 28.662 28.738 0.009 0.000 0.898 265 Q HN 0.284 nan 8.270 nan 0.000 0.426 266 L N -0.171 120.954 121.223 -0.163 0.000 2.083 266 L HA -0.189 4.147 4.340 -0.006 0.000 0.209 266 L C 2.293 178.976 176.870 -0.312 0.000 1.083 266 L CA 0.685 55.320 54.840 -0.341 0.000 0.752 266 L CB -0.417 41.322 42.059 -0.532 0.000 0.899 266 L HN 0.122 nan 8.230 nan 0.000 0.433 267 V N -0.377 119.473 119.914 -0.106 0.000 2.332 267 V HA -0.250 3.866 4.120 -0.006 0.000 0.248 267 V C 2.517 178.583 176.094 -0.046 0.000 1.055 267 V CA 1.641 63.933 62.300 -0.014 0.000 1.038 267 V CB -0.456 31.435 31.823 0.114 0.000 0.651 267 V HN 0.447 nan 8.190 nan 0.000 0.450 268 E N -0.166 120.017 120.200 -0.028 0.000 2.106 268 E HA -0.124 4.223 4.350 -0.006 0.000 0.192 268 E C 2.153 178.749 176.600 -0.007 0.000 0.984 268 E CA 1.170 57.592 56.400 0.037 0.000 0.806 268 E CB -0.221 29.562 29.700 0.138 0.000 0.750 268 E HN 0.581 nan 8.360 nan 0.000 0.458 269 I N 0.771 121.164 120.570 -0.296 0.000 2.252 269 I HA -0.223 3.944 4.170 -0.006 0.000 0.245 269 I C 2.406 178.390 176.117 -0.221 0.000 1.102 269 I CA 0.850 61.780 61.300 -0.616 0.000 1.385 269 I CB -0.206 37.412 38.000 -0.637 0.000 1.064 269 I HN 0.021 nan 8.210 nan 0.000 0.414 270 I N 0.666 121.158 120.570 -0.130 0.000 2.315 270 I HA -0.270 3.896 4.170 -0.006 0.000 0.248 270 I C 2.422 178.522 176.117 -0.028 0.000 1.117 270 I CA 1.318 62.600 61.300 -0.031 0.000 1.404 270 I CB -0.360 37.583 38.000 -0.095 0.000 1.071 270 I HN 0.157 nan 8.210 nan 0.000 0.419 271 K N 0.243 120.612 120.400 -0.052 0.000 2.152 271 K HA -0.154 4.162 4.320 -0.006 0.000 0.206 271 K C 1.963 178.523 176.600 -0.067 0.000 1.048 271 K CA 1.291 57.530 56.287 -0.079 0.000 0.933 271 K CB -0.037 32.405 32.500 -0.096 0.000 0.721 271 K HN 0.221 nan 8.250 nan 0.000 0.447 272 V N 0.828 120.710 119.914 -0.055 0.000 2.436 272 V HA -0.085 4.031 4.120 -0.006 0.000 0.240 272 V C 1.952 177.899 176.094 -0.246 0.000 1.040 272 V CA 1.033 63.231 62.300 -0.170 0.000 1.052 272 V CB -0.161 31.474 31.823 -0.313 0.000 0.707 272 V HN 0.213 nan 8.190 nan 0.000 0.469 273 L N 0.061 121.195 121.223 -0.149 0.000 2.341 273 L HA 0.417 4.754 4.340 -0.006 0.000 0.214 273 L C 1.168 178.088 176.870 0.084 0.000 1.115 273 L CA 0.893 55.690 54.840 -0.073 0.000 0.820 273 L CB -0.728 41.177 42.059 -0.257 0.000 0.944 273 L HN 0.572 nan 8.230 nan 0.000 0.452 274 G N 0.100 108.958 108.800 0.097 0.000 2.712 274 G HA2 -0.195 3.761 3.960 -0.006 0.000 0.683 274 G HA3 -0.195 3.761 3.960 -0.006 0.000 0.683 274 G C -0.290 174.727 174.900 0.194 0.000 1.320 274 G CA -0.685 44.490 45.100 0.126 0.000 0.847 274 G HN -0.034 nan 8.290 nan 0.000 0.553 275 T N 3.119 117.735 114.554 0.102 0.000 2.916 275 T HA 0.489 4.836 4.350 -0.006 0.000 0.303 275 T C -1.909 172.773 174.700 -0.031 0.000 1.025 275 T CA 0.117 62.236 62.100 0.031 0.000 1.142 275 T CB 1.018 69.900 68.868 0.024 0.000 0.947 275 T HN 0.550 nan 8.240 nan 0.000 0.544 276 P HA 0.211 nan 4.420 nan 0.000 0.276 276 P C 0.276 177.451 177.300 -0.209 0.000 1.230 276 P CA -0.537 62.279 63.100 -0.474 0.000 0.776 276 P CB 0.232 31.425 31.700 -0.844 0.000 0.888 277 T N -0.196 114.282 114.554 -0.127 0.000 2.860 277 T HA 0.119 4.465 4.350 -0.006 0.000 0.299 277 T C 1.312 175.948 174.700 -0.106 0.000 1.045 277 T CA -0.507 61.550 62.100 -0.072 0.000 1.071 277 T CB 0.705 69.558 68.868 -0.025 0.000 0.985 277 T HN 0.323 nan 8.240 nan 0.000 0.537 278 R N 0.290 120.742 120.500 -0.080 0.000 2.127 278 R HA -0.143 4.193 4.340 -0.006 0.000 0.238 278 R C 2.280 178.522 176.300 -0.096 0.000 1.134 278 R CA 1.772 57.816 56.100 -0.093 0.000 0.975 278 R CB -0.234 30.029 30.300 -0.063 0.000 0.865 278 R HN 0.947 nan 8.270 nan 0.000 0.447 279 E N 0.327 120.487 120.200 -0.068 0.000 2.072 279 E HA -0.209 4.137 4.350 -0.006 0.000 0.190 279 E C 1.777 178.340 176.600 -0.061 0.000 0.982 279 E CA 1.033 57.401 56.400 -0.052 0.000 0.803 279 E CB 0.072 29.758 29.700 -0.024 0.000 0.755 279 E HN 0.453 nan 8.360 nan 0.000 0.453 280 Q N 0.186 119.946 119.800 -0.067 0.000 2.170 280 Q HA -0.130 4.207 4.340 -0.006 0.000 0.203 280 Q C 2.282 178.203 176.000 -0.132 0.000 0.976 280 Q CA 1.275 57.044 55.803 -0.058 0.000 0.858 280 Q CB -0.047 28.660 28.738 -0.052 0.000 0.907 280 Q HN 0.405 nan 8.270 nan 0.000 0.433 281 I N 0.197 120.635 120.570 -0.219 0.000 2.394 281 I HA -0.255 3.911 4.170 -0.006 0.000 0.251 281 I C 2.549 178.512 176.117 -0.256 0.000 1.136 281 I CA 0.884 61.982 61.300 -0.337 0.000 1.425 281 I CB -0.194 37.581 38.000 -0.376 0.000 1.079 281 I HN 0.148 nan 8.210 nan 0.000 0.425 282 R N 1.341 121.746 120.500 -0.157 0.000 2.090 282 R HA -0.135 4.201 4.340 -0.006 0.000 0.228 282 R C 1.937 178.193 176.300 -0.072 0.000 1.110 282 R CA 1.282 57.318 56.100 -0.108 0.000 0.973 282 R CB 0.006 30.261 30.300 -0.074 0.000 0.869 282 R HN 0.407 nan 8.270 nan 0.000 0.440 283 E N 0.162 120.331 120.200 -0.052 0.000 2.152 283 E HA -0.137 4.209 4.350 -0.006 0.000 0.192 283 E C 1.952 178.552 176.600 0.000 0.000 0.983 283 E CA 1.020 57.413 56.400 -0.011 0.000 0.818 283 E CB -0.033 29.677 29.700 0.016 0.000 0.758 283 E HN 0.435 nan 8.360 nan 0.000 0.467 284 M N 0.282 119.868 119.600 -0.024 0.000 2.394 284 M HA -0.059 4.417 4.480 -0.006 0.000 0.264 284 M C 1.118 177.419 176.300 0.001 0.000 1.073 284 M CA 0.901 56.207 55.300 0.011 0.000 1.111 284 M CB -0.191 32.418 32.600 0.015 0.000 1.401 284 M HN 0.145 nan 8.290 nan 0.000 0.448 285 N N -1.547 117.123 118.700 -0.050 0.000 1.856 285 N HA -0.118 4.618 4.740 -0.006 0.000 0.213 285 N C -2.220 173.251 175.510 -0.065 0.000 0.694 285 N CA 1.025 54.051 53.050 -0.040 0.000 4.309 285 N CB -2.142 36.349 38.487 0.007 0.000 0.726 285 N HN 0.063 nan 8.380 nan 0.000 0.251 286 P HA -0.010 nan 4.420 nan 0.000 0.257 286 P C -0.500 176.742 177.300 -0.097 0.000 1.144 286 P CA 0.748 63.827 63.100 -0.035 0.000 0.761 286 P CB -0.084 31.639 31.700 0.039 0.000 0.734 293 F N 1.045 121.000 119.950 0.009 0.000 2.522 293 F HA 0.641 5.166 4.527 -0.002 0.000 0.324 293 F C -1.773 174.027 175.800 0.001 0.000 1.077 293 F CA -2.460 55.545 58.000 0.008 0.000 0.944 293 F CB 2.258 41.267 39.000 0.016 0.000 1.175 293 F HN 0.226 nan 8.300 nan 0.000 0.468 294 P HA -0.019 nan 4.420 nan 0.000 0.258 294 P C -0.608 176.752 177.300 0.100 0.000 1.214 294 P CA -0.042 63.114 63.100 0.095 0.000 0.872 294 P CB 0.203 31.943 31.700 0.066 0.000 0.890 295 Q N 3.444 123.290 119.800 0.076 0.000 2.269 295 Q HA 0.037 4.373 4.340 -0.006 0.000 0.300 295 Q C -0.536 175.489 176.000 0.042 0.000 1.070 295 Q CA 0.827 56.665 55.803 0.058 0.000 0.957 295 Q CB 0.232 28.995 28.738 0.042 0.000 1.131 295 Q HN 0.446 nan 8.270 nan 0.000 0.377 296 I N 3.381 123.974 120.570 0.039 0.000 2.828 296 I HA 0.370 4.537 4.170 -0.006 0.000 0.302 296 I C -0.268 175.871 176.117 0.036 0.000 1.101 296 I CA -0.990 60.325 61.300 0.026 0.000 1.031 296 I CB 2.289 40.294 38.000 0.008 0.000 1.231 296 I HN 0.498 nan 8.210 nan 0.000 0.427 297 K N 1.966 122.387 120.400 0.035 0.000 2.179 297 K HA 0.592 4.908 4.320 -0.006 0.000 0.238 297 K C -0.026 176.612 176.600 0.063 0.000 1.033 297 K CA -0.737 55.579 56.287 0.049 0.000 0.926 297 K CB 0.729 33.255 32.500 0.043 0.000 1.151 297 K HN 0.679 nan 8.250 nan 0.000 0.492 298 A N 2.165 125.026 122.820 0.069 0.000 2.594 298 A HA -0.073 4.243 4.320 -0.006 0.000 0.291 298 A C -0.397 177.228 177.584 0.069 0.000 1.374 298 A CA 0.274 52.353 52.037 0.070 0.000 1.025 298 A CB -1.191 17.855 19.000 0.076 0.000 1.072 298 A HN 0.650 nan 8.150 nan 0.000 0.555 299 H N 4.181 123.209 119.070 -0.070 0.000 3.015 299 H HA 0.370 4.922 4.556 -0.006 0.000 0.268 299 H C -2.415 172.831 175.328 -0.137 0.000 1.113 299 H CA -1.887 54.097 56.048 -0.106 0.000 1.479 299 H CB -0.063 29.609 29.762 -0.151 0.000 1.493 299 H HN 0.367 nan 8.280 nan 0.000 0.486 300 P HA -0.191 nan 4.420 nan 0.000 0.263 300 P C 0.066 177.146 177.300 -0.367 0.000 1.162 300 P CA 0.671 63.639 63.100 -0.221 0.000 0.758 300 P CB 0.357 31.980 31.700 -0.129 0.000 0.773 301 W N 1.595 122.778 121.300 -0.194 0.000 2.584 301 W HA -0.077 4.579 4.660 -0.006 0.000 0.264 301 W C 2.085 178.552 176.519 -0.088 0.000 1.264 301 W CA 0.972 58.229 57.345 -0.148 0.000 1.306 301 W CB -0.563 28.889 29.460 -0.014 0.000 1.110 301 W HN 0.293 nan 8.180 nan 0.000 0.606 302 T N -0.364 114.278 114.554 0.148 0.000 2.951 302 T HA -0.169 4.177 4.350 -0.006 0.000 0.268 302 T C 1.608 176.330 174.700 0.037 0.000 1.073 302 T CA 1.120 63.291 62.100 0.118 0.000 1.134 302 T CB -0.112 68.799 68.868 0.072 0.000 0.884 302 T HN -0.129 nan 8.240 nan 0.000 0.479 303 K N 1.015 121.360 120.400 -0.091 0.000 2.366 303 K HA 0.134 4.450 4.320 -0.006 0.000 0.198 303 K C 1.815 178.337 176.600 -0.130 0.000 1.044 303 K CA 0.322 56.544 56.287 -0.108 0.000 0.973 303 K CB -0.357 32.044 32.500 -0.166 0.000 0.767 303 K HN 0.141 nan 8.250 nan 0.000 0.475 304 V N 0.408 120.175 119.914 -0.245 0.000 2.379 304 V HA -0.021 4.095 4.120 -0.006 0.000 0.245 304 V C 0.702 176.525 176.094 -0.452 0.000 1.044 304 V CA 1.139 63.192 62.300 -0.412 0.000 1.036 304 V CB -0.345 31.055 31.823 -0.706 0.000 0.664 304 V HN 0.021 nan 8.190 nan 0.000 0.453 305 F N -0.239 119.722 119.950 0.019 0.000 2.408 305 F HA 0.561 5.085 4.527 -0.006 0.000 0.325 305 F C 0.947 176.749 175.800 0.003 0.000 1.082 305 F CA -1.309 56.696 58.000 0.008 0.000 1.032 305 F CB 0.363 39.365 39.000 0.003 0.000 1.259 305 F HN -0.082 nan 8.300 nan 0.000 0.503 306 R N 1.489 122.113 120.500 0.205 0.000 2.784 306 R HA 0.211 4.547 4.340 -0.006 0.000 0.266 306 R C -2.446 173.913 176.300 0.098 0.000 1.044 306 R CA -1.402 54.764 56.100 0.111 0.000 1.151 306 R CB -0.702 29.650 30.300 0.087 0.000 1.037 306 R HN 0.325 nan 8.270 nan 0.000 0.478 307 P HA 0.078 nan 4.420 nan 0.000 0.275 307 P C -0.237 177.088 177.300 0.041 0.000 1.228 307 P CA -0.127 63.003 63.100 0.050 0.000 0.786 307 P CB 1.129 32.852 31.700 0.037 0.000 0.927 308 R N -1.850 118.668 120.500 0.030 0.000 2.557 308 R HA -0.062 4.274 4.340 -0.006 0.000 0.344 308 R C 0.150 176.454 176.300 0.007 0.000 0.359 308 R CA 0.779 56.890 56.100 0.018 0.000 1.446 308 R CB -2.995 27.317 30.300 0.020 0.000 1.707 308 R HN 0.512 nan 8.270 nan 0.000 0.276 309 T N 5.368 119.927 114.554 0.008 0.000 2.800 309 T HA 0.139 4.486 4.350 -0.006 0.000 0.283 309 T C -2.362 172.305 174.700 -0.056 0.000 0.999 309 T CA -0.140 61.934 62.100 -0.042 0.000 1.176 309 T CB 0.594 69.428 68.868 -0.057 0.000 0.973 309 T HN -0.011 nan 8.240 nan 0.000 0.519 310 P HA 0.086 nan 4.420 nan 0.000 0.261 310 P C -1.829 175.425 177.300 -0.076 0.000 1.183 310 P CA -1.155 61.927 63.100 -0.030 0.000 0.761 310 P CB 0.253 31.980 31.700 0.046 0.000 0.785 311 P HA -0.204 nan 4.420 nan 0.000 0.217 311 P C 1.005 178.260 177.300 -0.076 0.000 1.148 311 P CA 1.461 64.532 63.100 -0.047 0.000 0.828 311 P CB 0.065 31.756 31.700 -0.015 0.000 0.783 312 E N -0.481 119.703 120.200 -0.027 0.000 2.153 312 E HA -0.117 4.229 4.350 -0.006 0.000 0.194 312 E C 2.089 178.558 176.600 -0.219 0.000 0.988 312 E CA 1.370 57.788 56.400 0.031 0.000 0.811 312 E CB -1.030 28.780 29.700 0.184 0.000 0.746 312 E HN 0.184 nan 8.360 nan 0.000 0.466 313 A N 0.682 123.220 122.820 -0.470 0.000 1.873 313 A HA -0.134 4.182 4.320 -0.006 0.000 0.215 313 A C 2.231 179.331 177.584 -0.807 0.000 1.186 313 A CA 1.128 52.507 52.037 -1.097 0.000 0.616 313 A CB -0.598 17.815 19.000 -0.979 0.000 0.823 313 A HN 0.187 nan 8.150 nan 0.000 0.442 314 I N -0.157 120.087 120.570 -0.544 0.000 2.226 314 I HA -0.280 3.886 4.170 -0.006 0.000 0.245 314 I C 2.974 178.829 176.117 -0.438 0.000 1.100 314 I CA 1.020 62.079 61.300 -0.402 0.000 1.374 314 I CB -0.340 37.595 38.000 -0.109 0.000 1.057 314 I HN 0.359 nan 8.210 nan 0.000 0.413 315 A N 0.779 123.412 122.820 -0.312 0.000 1.883 315 A HA -0.234 4.082 4.320 -0.006 0.000 0.217 315 A C 2.257 179.619 177.584 -0.370 0.000 1.186 315 A CA 1.674 53.571 52.037 -0.233 0.000 0.624 315 A CB -0.883 18.103 19.000 -0.024 0.000 0.822 315 A HN 0.377 nan 8.150 nan 0.000 0.444 316 L N 0.005 120.879 121.223 -0.581 0.000 2.012 316 L HA -0.188 4.149 4.340 -0.006 0.000 0.210 316 L C 2.505 179.023 176.870 -0.588 0.000 1.073 316 L CA 2.181 56.539 54.840 -0.804 0.000 0.748 316 L CB -1.103 40.338 42.059 -1.030 0.000 0.891 316 L HN 0.487 nan 8.230 nan 0.000 0.431 317 C N -0.391 118.512 119.300 -0.661 0.000 2.401 317 C HA -0.181 4.275 4.460 -0.006 0.000 0.276 317 C C 3.176 177.658 174.990 -0.846 0.000 1.233 317 C CA 1.285 59.882 59.018 -0.701 0.000 1.753 317 C CB -1.428 25.818 27.740 -0.824 0.000 2.029 317 C HN 0.821 nan 8.230 nan 0.000 0.478 318 S N 0.553 115.627 115.700 -1.043 0.000 2.419 318 S HA -0.110 4.356 4.470 -0.006 0.000 0.233 318 S C 1.712 176.137 174.600 -0.292 0.000 1.016 318 S CA 1.033 58.746 58.200 -0.811 0.000 0.974 318 S CB -0.345 62.418 63.200 -0.727 0.000 0.786 318 S HN 0.532 nan 8.310 nan 0.000 0.492 319 R N 0.623 120.965 120.500 -0.264 0.000 2.297 319 R HA 0.412 4.748 4.340 -0.006 0.000 0.197 319 R C 1.712 177.965 176.300 -0.078 0.000 0.943 319 R CA 0.220 56.250 56.100 -0.116 0.000 1.038 319 R CB -0.719 29.527 30.300 -0.089 0.000 0.957 319 R HN 0.486 nan 8.270 nan 0.000 0.484 320 L N -0.413 120.732 121.223 -0.130 0.000 2.349 320 L HA 0.193 4.529 4.340 -0.006 0.000 0.200 320 L C 0.795 177.663 176.870 -0.005 0.000 1.064 320 L CA 0.292 55.106 54.840 -0.043 0.000 0.821 320 L CB -0.009 42.018 42.059 -0.054 0.000 1.027 320 L HN -0.062 nan 8.230 nan 0.000 0.476 321 L N 1.951 123.101 121.223 -0.122 0.000 2.423 321 L HA 0.191 4.527 4.340 -0.006 0.000 0.249 321 L C -0.300 176.679 176.870 0.182 0.000 1.276 321 L CA 0.021 54.735 54.840 -0.209 0.000 1.199 321 L CB -0.268 41.634 42.059 -0.262 0.000 1.407 321 L HN 0.157 nan 8.230 nan 0.000 0.410 322 E N 0.210 120.621 120.200 0.351 0.000 2.212 322 E HA 0.165 4.512 4.350 -0.006 0.000 0.268 322 E C 0.079 176.889 176.600 0.349 0.000 0.902 322 E CA -0.646 55.923 56.400 0.281 0.000 0.779 322 E CB 1.886 31.712 29.700 0.210 0.000 1.172 322 E HN 0.258 nan 8.360 nan 0.000 0.409 323 Y N 1.223 121.690 120.300 0.279 0.000 2.070 323 Y HA -0.158 4.388 4.550 -0.005 0.000 0.280 323 Y C 1.393 177.355 175.900 0.103 0.000 1.148 323 Y CA 0.925 59.112 58.100 0.145 0.000 1.125 323 Y CB 0.103 38.621 38.460 0.096 0.000 0.975 323 Y HN 0.274 nan 8.280 nan 0.000 0.492 324 T N 3.750 118.474 114.554 0.284 0.000 2.761 324 T HA -0.010 4.336 4.350 -0.006 0.000 0.287 324 T C -1.601 173.197 174.700 0.163 0.000 0.931 324 T CA -1.059 61.146 62.100 0.175 0.000 1.164 324 T CB 0.733 69.684 68.868 0.138 0.000 0.876 324 T HN 0.197 nan 8.240 nan 0.000 0.534 325 P HA -0.149 nan 4.420 nan 0.000 0.218 325 P C 1.708 179.082 177.300 0.122 0.000 1.148 325 P CA 1.213 64.397 63.100 0.140 0.000 0.822 325 P CB -0.233 31.538 31.700 0.117 0.000 0.784 326 T N -3.054 111.557 114.554 0.096 0.000 3.035 326 T HA 0.135 4.481 4.350 -0.006 0.000 0.268 326 T C 1.912 176.660 174.700 0.081 0.000 1.109 326 T CA 0.889 63.035 62.100 0.077 0.000 1.119 326 T CB -0.795 68.107 68.868 0.057 0.000 0.900 326 T HN 0.028 nan 8.240 nan 0.000 0.503 327 A N 1.408 124.287 122.820 0.098 0.000 2.072 327 A HA 0.244 4.560 4.320 -0.006 0.000 0.216 327 A C 1.438 179.079 177.584 0.095 0.000 1.156 327 A CA -0.229 51.864 52.037 0.093 0.000 0.701 327 A CB -0.317 18.747 19.000 0.108 0.000 0.816 327 A HN 0.524 nan 8.150 nan 0.000 0.458 328 R N -0.140 120.431 120.500 0.119 0.000 2.643 328 R HA 0.392 4.728 4.340 -0.006 0.000 0.270 328 R C -0.443 175.904 176.300 0.078 0.000 1.061 328 R CA -0.365 55.804 56.100 0.115 0.000 1.107 328 R CB 0.326 30.731 30.300 0.175 0.000 0.999 328 R HN 0.330 nan 8.270 nan 0.000 0.460 329 L N 1.395 122.642 121.223 0.041 0.000 2.482 329 L HA 0.060 4.396 4.340 -0.006 0.000 0.273 329 L C 1.143 178.027 176.870 0.024 0.000 1.228 329 L CA 0.000 54.846 54.840 0.009 0.000 0.827 329 L CB 0.182 42.208 42.059 -0.055 0.000 1.099 329 L HN 0.757 nan 8.230 nan 0.000 0.494 330 T N -1.596 112.970 114.554 0.019 0.000 2.874 330 T HA 0.244 4.590 4.350 -0.006 0.000 0.281 330 T C -1.926 172.774 174.700 0.001 0.000 0.994 330 T CA -1.768 60.367 62.100 0.057 0.000 1.015 330 T CB 1.385 70.287 68.868 0.057 0.000 1.028 330 T HN 0.329 nan 8.240 nan 0.000 0.523 331 P HA -0.087 nan 4.420 nan 0.000 0.215 331 P C 1.646 178.913 177.300 -0.055 0.000 1.157 331 P CA 0.476 63.607 63.100 0.052 0.000 0.874 331 P CB -0.040 31.744 31.700 0.138 0.000 0.790 332 L N -0.148 121.073 121.223 -0.003 0.000 2.083 332 L HA -0.156 4.180 4.340 -0.006 0.000 0.209 332 L C 2.077 178.921 176.870 -0.043 0.000 1.083 332 L CA 1.890 56.718 54.840 -0.020 0.000 0.752 332 L CB -1.138 40.914 42.059 -0.012 0.000 0.899 332 L HN -0.044 nan 8.230 nan 0.000 0.433 333 E N -0.958 119.217 120.200 -0.041 0.000 2.150 333 E HA -0.190 4.156 4.350 -0.006 0.000 0.193 333 E C 2.180 178.770 176.600 -0.018 0.000 0.985 333 E CA 0.949 57.337 56.400 -0.021 0.000 0.814 333 E CB -0.230 29.463 29.700 -0.012 0.000 0.752 333 E HN 0.618 nan 8.360 nan 0.000 0.466 334 A N 0.708 123.429 122.820 -0.165 0.000 1.877 334 A HA -0.196 4.120 4.320 -0.006 0.000 0.216 334 A C 2.395 180.019 177.584 0.066 0.000 1.186 334 A CA 1.133 52.998 52.037 -0.286 0.000 0.620 334 A CB -0.894 17.357 19.000 -1.249 0.000 0.822 334 A HN 0.372 nan 8.150 nan 0.000 0.443 335 C N -0.897 118.381 119.300 -0.036 0.000 2.413 335 C HA -0.003 4.453 4.460 -0.006 0.000 0.277 335 C C 3.074 178.270 174.990 0.345 0.000 1.265 335 C CA 0.949 59.998 59.018 0.052 0.000 1.752 335 C CB -1.305 26.387 27.740 -0.081 0.000 1.998 335 C HN 0.676 nan 8.230 nan 0.000 0.489 336 A N -1.373 121.583 122.820 0.227 0.000 2.238 336 A HA 0.014 4.330 4.320 -0.006 0.000 0.208 336 A C 0.926 178.646 177.584 0.227 0.000 1.177 336 A CA 0.225 52.380 52.037 0.197 0.000 0.804 336 A CB -0.750 18.290 19.000 0.068 0.000 0.823 336 A HN 0.787 nan 8.150 nan 0.000 0.482 337 H N 0.980 120.194 119.070 0.240 0.000 2.871 337 H HA 0.064 4.616 4.556 -0.006 0.000 0.355 337 H C 1.642 177.057 175.328 0.146 0.000 1.092 337 H CA 0.906 57.047 56.048 0.155 0.000 1.420 337 H CB 1.078 30.908 29.762 0.113 0.000 1.400 337 H HN 0.378 nan 8.280 nan 0.000 0.604 338 S N 4.228 119.758 115.700 -0.283 0.000 2.440 338 S HA -0.214 4.252 4.470 -0.006 0.000 0.238 338 S C 1.997 176.649 174.600 0.086 0.000 1.010 338 S CA 0.967 59.115 58.200 -0.086 0.000 0.972 338 S CB -0.544 62.547 63.200 -0.182 0.000 0.774 338 S HN 0.647 nan 8.310 nan 0.000 0.501 339 F N 2.162 122.178 119.950 0.108 0.000 2.250 339 F HA 0.083 4.606 4.527 -0.006 0.000 0.301 339 F C 1.010 176.649 175.800 -0.269 0.000 1.077 339 F CA 0.456 58.355 58.000 -0.168 0.000 1.348 339 F CB -0.497 38.248 39.000 -0.426 0.000 1.040 339 F HN 0.199 nan 8.300 nan 0.000 0.509 340 F N 0.169 120.121 119.950 0.003 0.000 2.732 340 F HA 0.117 4.640 4.527 -0.007 0.000 0.303 340 F C 1.749 177.492 175.800 -0.095 0.000 1.110 340 F CA -0.255 57.668 58.000 -0.127 0.000 1.355 340 F CB -0.868 38.200 39.000 0.113 0.000 1.081 340 F HN -0.118 nan 8.300 nan 0.000 0.565 341 D N 0.659 121.092 120.400 0.054 0.000 2.149 341 D HA -0.234 4.402 4.640 -0.006 0.000 0.198 341 D C 2.169 178.466 176.300 -0.005 0.000 0.990 341 D CA 1.204 55.222 54.000 0.031 0.000 0.839 341 D CB -0.191 40.609 40.800 0.000 0.000 0.948 341 D HN 0.440 nan 8.370 nan 0.000 0.460 342 E N 0.423 120.585 120.200 -0.062 0.000 2.160 342 E HA -0.151 4.196 4.350 -0.006 0.000 0.195 342 E C 2.045 178.613 176.600 -0.053 0.000 0.991 342 E CA 0.548 56.902 56.400 -0.076 0.000 0.810 342 E CB -0.080 29.541 29.700 -0.132 0.000 0.742 342 E HN 0.273 nan 8.360 nan 0.000 0.466 343 L N -0.068 121.125 121.223 -0.050 0.000 2.275 343 L HA -0.056 4.280 4.340 -0.006 0.000 0.215 343 L C 2.399 179.351 176.870 0.136 0.000 1.119 343 L CA 0.748 55.558 54.840 -0.050 0.000 0.790 343 L CB -0.218 41.710 42.059 -0.220 0.000 0.919 343 L HN 0.045 nan 8.230 nan 0.000 0.443 344 R N -0.526 120.056 120.500 0.137 0.000 2.310 344 R HA 0.021 4.357 4.340 -0.006 0.000 0.202 344 R C 0.410 176.795 176.300 0.143 0.000 0.933 344 R CA -0.158 56.039 56.100 0.162 0.000 1.054 344 R CB 0.013 30.344 30.300 0.051 0.000 0.985 344 R HN 0.200 nan 8.270 nan 0.000 0.489 345 D N 1.066 121.506 120.400 0.066 0.000 2.390 345 D HA 0.017 4.653 4.640 -0.006 0.000 0.249 345 D C -1.725 174.516 176.300 -0.099 0.000 1.144 345 D CA -1.892 52.100 54.000 -0.013 0.000 0.880 345 D CB 1.666 42.441 40.800 -0.042 0.000 1.182 345 D HN -0.120 nan 8.370 nan 0.000 0.451 346 P HA -0.077 nan 4.420 nan 0.000 0.218 346 P C 0.547 177.661 177.300 -0.310 0.000 1.148 346 P CA 0.886 63.587 63.100 -0.666 0.000 0.822 346 P CB 0.303 31.664 31.700 -0.565 0.000 0.784 347 N N -1.135 117.459 118.700 -0.177 0.000 2.336 347 N HA 0.023 4.759 4.740 -0.006 0.000 0.189 347 N C 0.276 175.735 175.510 -0.085 0.000 1.113 347 N CA -0.005 52.977 53.050 -0.114 0.000 0.858 347 N CB 0.065 38.498 38.487 -0.090 0.000 0.970 347 N HN 0.053 nan 8.380 nan 0.000 0.471 348 V N 1.855 121.722 119.914 -0.078 0.000 2.788 348 V HA -0.021 4.095 4.120 -0.006 0.000 0.307 348 V C -0.044 176.011 176.094 -0.065 0.000 1.069 348 V CA 0.558 62.816 62.300 -0.069 0.000 1.173 348 V CB 0.461 32.248 31.823 -0.059 0.000 0.925 348 V HN 0.055 nan 8.190 nan 0.000 0.492 349 K N 5.281 125.635 120.400 -0.076 0.000 2.512 349 K HA 0.522 4.838 4.320 -0.006 0.000 0.263 349 K C -1.024 175.522 176.600 -0.091 0.000 0.966 349 K CA -0.717 55.530 56.287 -0.067 0.000 0.851 349 K CB 2.095 34.564 32.500 -0.053 0.000 1.395 349 K HN 0.581 nan 8.250 nan 0.000 0.440 350 L N 2.168 123.348 121.223 -0.072 0.000 2.436 350 L HA 0.175 4.511 4.340 -0.006 0.000 0.265 350 L C -1.273 175.557 176.870 -0.067 0.000 1.168 350 L CA -1.641 53.148 54.840 -0.086 0.000 0.815 350 L CB 0.257 42.307 42.059 -0.014 0.000 1.109 350 L HN 0.325 nan 8.230 nan 0.000 0.462 351 P HA -0.163 nan 4.420 nan 0.000 0.217 351 P C 0.749 178.061 177.300 0.020 0.000 1.148 351 P CA 1.120 64.202 63.100 -0.030 0.000 0.828 351 P CB -0.025 31.677 31.700 0.004 0.000 0.783 352 N N -1.109 117.621 118.700 0.049 0.000 2.515 352 N HA 0.011 4.747 4.740 -0.006 0.000 0.191 352 N C 1.288 176.811 175.510 0.021 0.000 1.182 352 N CA 1.036 54.113 53.050 0.045 0.000 0.879 352 N CB -0.999 37.526 38.487 0.064 0.000 0.984 352 N HN 0.213 nan 8.380 nan 0.000 0.453 353 G N -0.085 108.719 108.800 0.006 0.000 2.284 353 G HA2 -0.330 3.626 3.960 -0.006 0.000 0.247 353 G HA3 -0.330 3.626 3.960 -0.006 0.000 0.247 353 G C 0.250 175.147 174.900 -0.005 0.000 1.012 353 G CA 0.178 45.276 45.100 -0.003 0.000 0.618 353 G HN 0.512 nan 8.290 nan 0.000 0.521 354 R N 1.123 121.624 120.500 0.002 0.000 2.707 354 R HA 0.382 4.718 4.340 -0.006 0.000 0.270 354 R C -0.113 176.181 176.300 -0.010 0.000 1.083 354 R CA -0.205 55.895 56.100 0.000 0.000 1.182 354 R CB 0.327 30.632 30.300 0.010 0.000 1.084 354 R HN 0.289 nan 8.270 nan 0.000 0.528 355 D N 0.912 121.306 120.400 -0.010 0.000 2.358 355 D HA 0.032 4.668 4.640 -0.006 0.000 0.244 355 D C 0.281 176.566 176.300 -0.024 0.000 1.163 355 D CA 0.203 54.193 54.000 -0.016 0.000 0.945 355 D CB 0.859 41.655 40.800 -0.007 0.000 1.152 355 D HN 0.490 nan 8.370 nan 0.000 0.451 356 T N -1.359 113.172 114.554 -0.038 0.000 2.813 356 T HA 0.378 4.724 4.350 -0.006 0.000 0.297 356 T C -2.211 172.447 174.700 -0.071 0.000 1.036 356 T CA -1.211 60.851 62.100 -0.063 0.000 1.044 356 T CB 0.535 69.344 68.868 -0.098 0.000 0.993 356 T HN 0.092 nan 8.240 nan 0.000 0.535 357 P HA 0.444 nan 4.420 nan 0.000 0.279 357 P C -0.703 176.499 177.300 -0.163 0.000 1.282 357 P CA -0.792 62.253 63.100 -0.092 0.000 0.788 357 P CB -0.031 31.629 31.700 -0.068 0.000 1.139 358 A N 0.533 123.255 122.820 -0.164 0.000 2.524 358 A HA 0.210 4.526 4.320 -0.006 0.000 0.250 358 A C 0.579 177.957 177.584 -0.343 0.000 1.078 358 A CA 0.366 52.268 52.037 -0.226 0.000 0.761 358 A CB -1.040 17.852 19.000 -0.181 0.000 1.012 358 A HN 0.568 nan 8.150 nan 0.000 0.500 359 L N 1.120 121.978 121.223 -0.609 0.000 3.128 359 L HA 0.238 4.574 4.340 -0.006 0.000 0.277 359 L C 0.291 176.761 176.870 -0.666 0.000 1.171 359 L CA 0.335 54.746 54.840 -0.715 0.000 1.008 359 L CB 0.261 41.640 42.059 -1.133 0.000 1.442 359 L HN 0.817 nan 8.230 nan 0.000 0.584 360 F N -0.558 119.368 119.950 -0.039 0.000 2.746 360 F HA 0.177 4.700 4.527 -0.006 0.000 0.320 360 F C 1.126 176.948 175.800 0.037 0.000 1.097 360 F CA -0.708 57.346 58.000 0.089 0.000 1.195 360 F CB 0.215 39.279 39.000 0.106 0.000 1.056 360 F HN 0.076 nan 8.300 nan 0.000 0.562 361 N N 1.591 120.267 118.700 -0.040 0.000 3.115 361 N HA -0.048 4.689 4.740 -0.006 0.000 0.305 361 N C -0.589 174.885 175.510 -0.061 0.000 1.305 361 N CA -0.008 53.028 53.050 -0.024 0.000 1.154 361 N CB -1.121 37.312 38.487 -0.090 0.000 1.454 361 N HN 0.088 nan 8.380 nan 0.000 0.551 362 F N 0.901 120.901 119.950 0.083 0.000 2.518 362 F HA 0.119 4.642 4.527 -0.007 0.000 0.359 362 F C 1.818 177.659 175.800 0.069 0.000 1.118 362 F CA -0.162 57.888 58.000 0.084 0.000 1.287 362 F CB 0.605 39.664 39.000 0.099 0.000 1.132 362 F HN 0.103 nan 8.300 nan 0.000 0.587 363 T N -1.803 112.914 114.554 0.271 0.000 2.936 363 T HA 0.240 4.586 4.350 -0.006 0.000 0.282 363 T C 0.984 175.788 174.700 0.174 0.000 1.003 363 T CA -0.667 61.545 62.100 0.186 0.000 1.005 363 T CB 1.405 70.377 68.868 0.174 0.000 1.097 363 T HN 0.543 nan 8.240 nan 0.000 0.532 364 T N 0.527 115.149 114.554 0.113 0.000 2.746 364 T HA -0.145 4.201 4.350 -0.006 0.000 0.267 364 T C 1.971 176.703 174.700 0.053 0.000 1.039 364 T CA 1.817 63.959 62.100 0.071 0.000 1.142 364 T CB -0.457 68.439 68.868 0.047 0.000 0.866 364 T HN 0.733 nan 8.240 nan 0.000 0.444 365 Q N 1.459 121.293 119.800 0.057 0.000 2.045 365 Q HA -0.152 4.184 4.340 -0.006 0.000 0.206 365 Q C 2.109 178.110 176.000 0.002 0.000 0.991 365 Q CA 1.906 57.695 55.803 -0.023 0.000 0.851 365 Q CB -0.359 28.377 28.738 -0.004 0.000 0.911 365 Q HN 0.585 nan 8.270 nan 0.000 0.418 366 E N -0.572 119.725 120.200 0.162 0.000 2.118 366 E HA -0.174 4.173 4.350 -0.006 0.000 0.195 366 E C 1.808 178.500 176.600 0.153 0.000 0.992 366 E CA 1.352 57.894 56.400 0.237 0.000 0.804 366 E CB -0.120 29.840 29.700 0.433 0.000 0.741 366 E HN 0.398 nan 8.360 nan 0.000 0.458 367 L N 0.706 121.992 121.223 0.105 0.000 2.509 367 L HA -0.023 4.313 4.340 -0.006 0.000 0.222 367 L C 2.421 179.284 176.870 -0.011 0.000 1.123 367 L CA 0.268 55.116 54.840 0.014 0.000 0.856 367 L CB -0.193 41.856 42.059 -0.018 0.000 0.985 367 L HN 0.104 nan 8.230 nan 0.000 0.456 368 S N -0.090 115.602 115.700 -0.014 0.000 2.400 368 S HA -0.298 4.168 4.470 -0.006 0.000 0.234 368 S C 2.164 176.746 174.600 -0.029 0.000 1.049 368 S CA 1.703 59.883 58.200 -0.033 0.000 1.039 368 S CB -0.826 62.335 63.200 -0.064 0.000 0.856 368 S HN 0.586 nan 8.310 nan 0.000 0.465 369 S N 1.459 117.146 115.700 -0.022 0.000 2.474 369 S HA -0.033 4.433 4.470 -0.006 0.000 0.235 369 S C 0.665 175.257 174.600 -0.013 0.000 0.997 369 S CA 0.814 59.008 58.200 -0.011 0.000 0.949 369 S CB -0.727 62.478 63.200 0.009 0.000 0.766 369 S HN 0.812 nan 8.310 nan 0.000 0.517 370 N N -0.009 118.677 118.700 -0.023 0.000 3.409 370 N HA 0.204 4.941 4.740 -0.006 0.000 0.169 370 N C -2.893 172.591 175.510 -0.044 0.000 1.443 370 N CA -0.738 52.295 53.050 -0.029 0.000 0.933 370 N CB 0.676 39.148 38.487 -0.026 0.000 1.669 370 N HN -0.080 nan 8.380 nan 0.000 0.640 371 P HA -0.130 nan 4.420 nan 0.000 0.216 371 P C -1.612 175.655 177.300 -0.054 0.000 1.154 371 P CA 1.353 64.427 63.100 -0.043 0.000 0.865 371 P CB -0.359 31.325 31.700 -0.027 0.000 0.789 372 P HA -0.140 nan 4.420 nan 0.000 0.220 372 P C 1.301 178.565 177.300 -0.060 0.000 1.144 372 P CA 1.091 64.164 63.100 -0.045 0.000 0.800 372 P CB -0.550 31.130 31.700 -0.034 0.000 0.772 373 L N -1.508 119.669 121.223 -0.076 0.000 2.265 373 L HA -0.138 4.198 4.340 -0.006 0.000 0.215 373 L C 2.294 179.082 176.870 -0.136 0.000 1.117 373 L CA 0.949 55.732 54.840 -0.096 0.000 0.782 373 L CB -0.907 41.088 42.059 -0.107 0.000 0.914 373 L HN -0.001 nan 8.230 nan 0.000 0.441 374 A N 0.336 123.068 122.820 -0.146 0.000 2.024 374 A HA -0.252 4.064 4.320 -0.006 0.000 0.220 374 A C 2.401 179.919 177.584 -0.110 0.000 1.164 374 A CA 2.214 54.155 52.037 -0.161 0.000 0.643 374 A CB -0.869 18.066 19.000 -0.109 0.000 0.806 374 A HN 0.543 nan 8.150 nan 0.000 0.451 375 T N -2.443 112.062 114.554 -0.082 0.000 3.007 375 T HA 0.010 4.357 4.350 -0.006 0.000 0.270 375 T C 1.610 176.269 174.700 -0.069 0.000 1.107 375 T CA 1.526 63.585 62.100 -0.067 0.000 1.118 375 T CB -0.381 68.456 68.868 -0.051 0.000 0.889 375 T HN 0.422 nan 8.240 nan 0.000 0.506 376 I N -0.337 120.191 120.570 -0.070 0.000 3.039 376 I HA 0.207 4.373 4.170 -0.006 0.000 0.270 376 I C 2.315 178.408 176.117 -0.041 0.000 1.150 376 I CA 0.151 61.421 61.300 -0.049 0.000 1.448 376 I CB -0.040 37.943 38.000 -0.028 0.000 1.197 376 I HN 0.124 nan 8.210 nan 0.000 0.450 377 L N 1.191 122.370 121.223 -0.072 0.000 2.083 377 L HA -0.089 4.247 4.340 -0.006 0.000 0.209 377 L C 0.877 177.786 176.870 0.065 0.000 1.083 377 L CA 1.222 56.041 54.840 -0.036 0.000 0.752 377 L CB -0.188 41.617 42.059 -0.423 0.000 0.899 377 L HN 0.163 nan 8.230 nan 0.000 0.433 378 I N 1.840 122.379 120.570 -0.053 0.000 2.307 378 I HA 0.206 4.372 4.170 -0.006 0.000 0.287 378 I C -2.016 173.937 176.117 -0.273 0.000 1.054 378 I CA -1.962 59.275 61.300 -0.104 0.000 1.218 378 I CB 0.908 38.898 38.000 -0.017 0.000 1.398 378 I HN -0.131 nan 8.210 nan 0.000 0.475 379 P HA 0.150 nan 4.420 nan 0.000 0.270 379 P C -2.279 174.780 177.300 -0.400 0.000 1.223 379 P CA -1.141 61.690 63.100 -0.448 0.000 0.785 379 P CB 0.414 31.765 31.700 -0.581 0.000 0.923 380 P HA -0.232 nan 4.420 nan 0.000 0.215 380 P C 1.641 178.861 177.300 -0.133 0.000 1.163 380 P CA 1.888 64.912 63.100 -0.126 0.000 0.894 380 P CB -0.687 30.986 31.700 -0.044 0.000 0.791 381 H N -1.261 117.745 119.070 -0.108 0.000 2.521 381 H HA 0.140 4.692 4.556 -0.006 0.000 0.286 381 H C 1.396 176.683 175.328 -0.067 0.000 1.034 381 H CA 1.334 57.336 56.048 -0.076 0.000 1.278 381 H CB -0.698 29.025 29.762 -0.065 0.000 1.386 381 H HN 0.058 nan 8.280 nan 0.000 0.567 382 A N 1.329 123.775 122.820 -0.623 0.000 2.218 382 A HA 0.091 4.407 4.320 -0.006 0.000 0.209 382 A C 2.196 179.694 177.584 -0.143 0.000 1.168 382 A CA -0.090 51.738 52.037 -0.348 0.000 0.804 382 A CB -0.174 18.526 19.000 -0.500 0.000 0.834 382 A HN 0.359 nan 8.150 nan 0.000 0.482 383 R N -0.707 119.708 120.500 -0.141 0.000 2.362 383 R HA 0.321 4.657 4.340 -0.006 0.000 0.227 383 R C -0.439 175.842 176.300 -0.031 0.000 0.905 383 R CA -0.188 55.871 56.100 -0.068 0.000 1.067 383 R CB 0.206 30.462 30.300 -0.074 0.000 1.078 383 R HN 0.406 nan 8.270 nan 0.000 0.516 384 I N 2.940 123.500 120.570 -0.018 0.000 2.598 384 I HA -0.127 4.039 4.170 -0.006 0.000 0.284 384 I C 1.895 178.016 176.117 0.008 0.000 1.140 384 I CA 0.221 61.523 61.300 0.003 0.000 1.420 384 I CB 1.173 39.187 38.000 0.022 0.000 1.387 384 I HN 0.234 nan 8.210 nan 0.000 0.553 385 Q N 6.862 126.665 119.800 0.006 0.000 2.123 385 Q HA 0.041 4.378 4.340 -0.006 0.000 0.199 385 Q C 1.092 177.099 176.000 0.012 0.000 0.966 385 Q CA 0.638 56.446 55.803 0.009 0.000 0.845 385 Q CB -0.013 28.729 28.738 0.006 0.000 0.907 385 Q HN 0.780 nan 8.270 nan 0.000 0.439 386 A N 0.000 122.827 122.820 0.011 0.000 2.254 386 A HA 0.000 4.316 4.320 -0.006 0.000 0.244 386 A CA 0.000 52.044 52.037 0.012 0.000 0.836 386 A CB 0.000 19.010 19.000 0.016 0.000 0.831 386 A HN 0.000 nan 8.150 nan 0.000 0.486