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 2ov5_1_A DATA FIRST_RESID 30 DATA SEQUENCE AEPFAKLEQD FGGSIGVYAM DTGSGATVXS YRAEERFPLc SSFKGFLAAA DATA SEQUENCE VLARSQQQAG LLDTPIRYGK NALVPWSPIS EKYLTTGMTV AELSAAAVQY DATA SEQUENCE SDNAAANLLL KELGGPAGLT AFMRSIGDTT FRLDRWELEL NSAIPGDARD DATA SEQUENCE TSSPRAVTES LQKLTLGSAL AAPQRQQFVD WLKGNTTGNH RIRAAVPADW DATA SEQUENCE AVGDKTGTcG VYGTANDYAV VWPXTGRAPI VLAVYTRAPN KDDKHSEAVI DATA SEQUENCE AAAARLALEG LGV 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 30 A HA 0.000 nan 4.320 nan 0.000 0.244 30 A C 0.000 177.543 177.584 -0.069 0.000 1.274 30 A CA 0.000 52.094 52.037 0.095 0.000 0.836 30 A CB 0.000 19.130 19.000 0.217 0.000 0.831 31 E N 1.339 121.504 120.200 -0.059 0.000 2.072 31 E HA -0.017 4.332 4.350 -0.000 0.000 0.191 31 E C -0.951 175.580 176.600 -0.115 0.000 0.985 31 E CA 2.319 58.693 56.400 -0.044 0.000 0.801 31 E CB -0.735 28.946 29.700 -0.031 0.000 0.750 31 E HN 0.486 nan 8.360 nan 0.000 0.452 32 P HA -0.087 nan 4.420 nan 0.000 0.218 32 P C 0.744 177.865 177.300 -0.297 0.000 1.149 32 P CA 1.159 64.087 63.100 -0.287 0.000 0.817 32 P CB -0.111 31.333 31.700 -0.426 0.000 0.785 33 F N -0.385 119.373 119.950 -0.321 0.000 2.163 33 F HA -0.118 4.409 4.527 -0.001 0.000 0.297 33 F C 2.431 178.003 175.800 -0.380 0.000 1.094 33 F CA 0.715 58.401 58.000 -0.522 0.000 1.290 33 F CB -0.655 37.606 39.000 -1.232 0.000 1.017 33 F HN -0.112 nan 8.300 nan 0.000 0.483 34 A N 0.267 123.031 122.820 -0.093 0.000 1.898 34 A HA -0.217 4.103 4.320 -0.000 0.000 0.216 34 A C 2.187 179.835 177.584 0.106 0.000 1.181 34 A CA 1.747 53.863 52.037 0.133 0.000 0.620 34 A CB -0.704 18.398 19.000 0.169 0.000 0.819 34 A HN 0.335 nan 8.150 nan 0.000 0.442 35 K N -0.503 119.921 120.400 0.041 0.000 2.032 35 K HA -0.188 4.131 4.320 -0.000 0.000 0.209 35 K C 1.951 178.589 176.600 0.063 0.000 1.048 35 K CA 1.805 58.115 56.287 0.038 0.000 0.927 35 K CB -0.399 32.097 32.500 -0.007 0.000 0.712 35 K HN 0.303 nan 8.250 nan 0.000 0.441 36 L N 2.288 123.543 121.223 0.053 0.000 1.989 36 L HA -0.220 4.119 4.340 -0.000 0.000 0.211 36 L C 2.333 179.304 176.870 0.168 0.000 1.071 36 L CA 2.381 57.273 54.840 0.087 0.000 0.749 36 L CB -0.660 41.444 42.059 0.076 0.000 0.890 36 L HN 0.455 nan 8.230 nan 0.000 0.431 37 E N -1.558 118.768 120.200 0.210 0.000 2.150 37 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 37 E C 2.027 178.808 176.600 0.300 0.000 0.985 37 E CA 1.229 57.815 56.400 0.310 0.000 0.814 37 E CB -0.541 29.362 29.700 0.337 0.000 0.752 37 E HN 0.673 nan 8.360 nan 0.000 0.466 38 Q N 0.763 120.685 119.800 0.205 0.000 2.050 38 Q HA -0.161 4.178 4.340 -0.000 0.000 0.202 38 Q C 1.753 177.831 176.000 0.129 0.000 0.980 38 Q CA 1.739 57.631 55.803 0.148 0.000 0.840 38 Q CB 0.010 28.815 28.738 0.112 0.000 0.898 38 Q HN 0.323 nan 8.270 nan 0.000 0.424 39 D N -0.033 120.446 120.400 0.133 0.000 2.178 39 D HA -0.155 4.485 4.640 -0.000 0.000 0.201 39 D C 1.411 177.801 176.300 0.150 0.000 0.980 39 D CA 0.785 54.853 54.000 0.112 0.000 0.842 39 D CB -0.193 40.667 40.800 0.100 0.000 0.948 39 D HN 0.155 nan 8.370 nan 0.000 0.472 40 F N 0.589 120.572 119.950 0.054 0.000 2.259 40 F HA 0.098 4.625 4.527 -0.000 0.000 0.298 40 F C 1.622 177.460 175.800 0.062 0.000 1.088 40 F CA 1.534 59.569 58.000 0.058 0.000 1.358 40 F CB 0.062 39.109 39.000 0.078 0.000 1.040 40 F HN 0.102 nan 8.300 nan 0.000 0.505 41 G N 0.090 108.873 108.800 -0.028 0.000 2.149 41 G HA2 0.058 4.018 3.960 -0.000 0.000 0.235 41 G HA3 0.058 4.018 3.960 -0.000 0.000 0.235 41 G C 0.344 175.173 174.900 -0.119 0.000 1.018 41 G CA 0.131 45.157 45.100 -0.123 0.000 0.728 41 G HN 1.063 nan 8.290 nan 0.000 0.508 42 G N -1.553 107.317 108.800 0.116 0.000 2.677 42 G HA2 0.751 4.711 3.960 -0.000 0.000 0.283 42 G HA3 0.751 4.711 3.960 -0.000 0.000 0.283 42 G C -0.749 174.391 174.900 0.399 0.000 1.221 42 G CA 0.499 45.757 45.100 0.263 0.000 0.851 42 G HN 0.993 nan 8.290 nan 0.000 0.504 43 S N -0.436 115.525 115.700 0.434 0.000 2.501 43 S HA 0.719 5.189 4.470 -0.000 0.000 0.301 43 S C -0.641 174.216 174.600 0.429 0.000 1.096 43 S CA -0.310 58.134 58.200 0.407 0.000 1.063 43 S CB 1.280 64.692 63.200 0.353 0.000 1.042 43 S HN 0.456 nan 8.310 nan 0.000 0.494 44 I N 1.910 122.681 120.570 0.335 0.000 2.436 44 I HA 0.531 4.701 4.170 -0.000 0.000 0.289 44 I C 0.390 176.568 176.117 0.102 0.000 1.010 44 I CA -0.617 60.752 61.300 0.115 0.000 1.098 44 I CB 1.999 40.038 38.000 0.065 0.000 1.266 44 I HN 0.720 nan 8.210 nan 0.000 0.434 45 G N 5.511 114.134 108.800 -0.294 0.000 2.417 45 G HA2 0.661 4.621 3.960 -0.000 0.000 0.320 45 G HA3 0.661 4.621 3.960 -0.000 0.000 0.320 45 G C -1.097 173.691 174.900 -0.187 0.000 1.204 45 G CA -0.360 44.607 45.100 -0.222 0.000 0.923 45 G HN 0.336 nan 8.290 nan 0.000 0.466 46 V N 2.322 122.176 119.914 -0.101 0.000 2.686 46 V HA 0.539 4.659 4.120 -0.000 0.000 0.306 46 V C -1.493 174.644 176.094 0.071 0.000 1.065 46 V CA -0.877 61.369 62.300 -0.090 0.000 0.894 46 V CB 1.815 33.426 31.823 -0.353 0.000 1.004 46 V HN 0.740 nan 8.190 nan 0.000 0.424 47 Y N 2.916 123.200 120.300 -0.027 0.000 2.396 47 Y HA 0.792 5.342 4.550 -0.001 0.000 0.332 47 Y C -0.321 175.595 175.900 0.027 0.000 1.034 47 Y CA -0.559 57.542 58.100 0.003 0.000 1.057 47 Y CB 1.952 40.415 38.460 0.005 0.000 1.220 47 Y HN 0.855 nan 8.280 nan 0.000 0.440 48 A N 7.040 129.615 122.820 -0.409 0.000 2.398 48 A HA 0.788 5.108 4.320 -0.000 0.000 0.301 48 A C -1.655 175.687 177.584 -0.404 0.000 1.041 48 A CA -0.740 51.138 52.037 -0.264 0.000 0.711 48 A CB 1.477 20.419 19.000 -0.096 0.000 1.240 48 A HN 0.794 nan 8.150 nan 0.000 0.420 49 M N 2.374 121.818 119.600 -0.260 0.000 2.327 49 M HA 0.335 4.815 4.480 -0.000 0.000 0.298 49 M C -1.660 174.573 176.300 -0.111 0.000 1.065 49 M CA -0.544 54.631 55.300 -0.207 0.000 0.916 49 M CB 1.796 34.295 32.600 -0.167 0.000 1.630 49 M HN 0.745 nan 8.290 nan 0.000 0.442 50 D N 2.948 123.295 120.400 -0.087 0.000 2.336 50 D HA 0.087 4.727 4.640 -0.000 0.000 0.249 50 D C 1.003 177.271 176.300 -0.053 0.000 1.213 50 D CA 0.211 54.172 54.000 -0.065 0.000 0.870 50 D CB 1.344 42.115 40.800 -0.047 0.000 1.076 50 D HN 0.788 nan 8.370 nan 0.000 0.483 51 T N 0.362 114.881 114.554 -0.058 0.000 3.155 51 T HA 0.037 4.387 4.350 -0.000 0.000 0.264 51 T C 1.421 176.107 174.700 -0.023 0.000 1.160 51 T CA 0.687 62.765 62.100 -0.036 0.000 1.075 51 T CB 0.223 69.067 68.868 -0.039 0.000 0.921 51 T HN 0.331 nan 8.240 nan 0.000 0.533 52 G N 1.658 110.441 108.800 -0.029 0.000 2.641 52 G HA2 0.041 4.001 3.960 -0.000 0.000 0.211 52 G HA3 0.041 4.001 3.960 -0.000 0.000 0.211 52 G C 1.795 176.686 174.900 -0.014 0.000 1.190 52 G CA 0.482 45.570 45.100 -0.019 0.000 0.842 52 G HN 0.610 nan 8.290 nan 0.000 0.585 53 S N -0.278 115.411 115.700 -0.017 0.000 2.461 53 S HA 0.311 4.781 4.470 -0.000 0.000 0.228 53 S C 1.984 176.578 174.600 -0.009 0.000 1.005 53 S CA 1.217 59.410 58.200 -0.012 0.000 0.942 53 S CB -0.068 63.125 63.200 -0.012 0.000 0.776 53 S HN 1.669 nan 8.310 nan 0.000 0.514 54 G N 1.056 109.848 108.800 -0.013 0.000 2.179 54 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.260 54 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.260 54 G C 0.258 175.150 174.900 -0.013 0.000 0.977 54 G CA 0.023 45.118 45.100 -0.008 0.000 0.641 54 G HN 1.258 nan 8.290 nan 0.000 0.533 55 A N 0.117 122.923 122.820 -0.022 0.000 2.407 55 A HA 0.766 5.086 4.320 -0.000 0.000 0.248 55 A C 0.803 178.349 177.584 -0.063 0.000 1.082 55 A CA 1.390 53.412 52.037 -0.026 0.000 0.785 55 A CB 0.436 19.425 19.000 -0.019 0.000 1.020 55 A HN 1.959 nan 8.150 nan 0.000 0.489 56 T N -1.372 113.140 114.554 -0.070 0.000 2.896 56 T HA 0.674 5.024 4.350 -0.000 0.000 0.297 56 T C -0.500 174.135 174.700 -0.108 0.000 1.108 56 T CA -0.636 61.362 62.100 -0.170 0.000 1.004 56 T CB 1.091 69.816 68.868 -0.238 0.000 1.159 56 T HN 0.657 nan 8.240 nan 0.000 0.499 60 Y N 4.905 125.173 120.300 -0.054 0.000 2.322 60 Y HA 0.541 5.090 4.550 -0.001 0.000 0.324 60 Y C 0.552 176.421 175.900 -0.051 0.000 1.027 60 Y CA -0.444 57.592 58.100 -0.107 0.000 1.179 60 Y CB 0.932 39.144 38.460 -0.414 0.000 1.136 60 Y HN 0.869 nan 8.280 nan 0.000 0.449 61 R N 2.890 123.159 120.500 -0.385 0.000 3.627 61 R HA -0.277 4.062 4.340 -0.000 0.000 0.281 61 R C 0.942 177.261 176.300 0.031 0.000 1.140 61 R CA 0.766 56.746 56.100 -0.200 0.000 0.761 61 R CB -1.535 28.666 30.300 -0.165 0.000 1.181 61 R HN 0.702 nan 8.270 nan 0.000 0.472 62 A N 0.529 123.356 122.820 0.012 0.000 2.014 62 A HA -0.126 4.194 4.320 -0.000 0.000 0.218 62 A C 1.583 179.133 177.584 -0.057 0.000 1.163 62 A CA 1.233 53.285 52.037 0.026 0.000 0.652 62 A CB -0.008 19.041 19.000 0.082 0.000 0.808 62 A HN 0.527 nan 8.150 nan 0.000 0.449 63 E N -0.145 120.012 120.200 -0.073 0.000 2.476 63 E HA 0.100 4.450 4.350 -0.000 0.000 0.196 63 E C -0.248 176.295 176.600 -0.095 0.000 1.029 63 E CA -0.263 56.074 56.400 -0.106 0.000 0.896 63 E CB 0.346 29.977 29.700 -0.115 0.000 1.012 63 E HN 0.638 nan 8.360 nan 0.000 0.475 64 E N 1.222 121.379 120.200 -0.072 0.000 2.349 64 E HA 0.222 4.572 4.350 -0.000 0.000 0.265 64 E C -0.148 176.311 176.600 -0.234 0.000 1.064 64 E CA -0.318 55.971 56.400 -0.185 0.000 0.886 64 E CB 1.014 30.550 29.700 -0.273 0.000 1.036 64 E HN -0.022 nan 8.360 nan 0.000 0.413 65 R N 1.811 122.112 120.500 -0.332 0.000 2.390 65 R HA 0.332 4.671 4.340 -0.000 0.000 0.291 65 R C -0.867 175.153 176.300 -0.466 0.000 1.070 65 R CA 0.031 55.964 56.100 -0.277 0.000 1.014 65 R CB 0.476 30.652 30.300 -0.206 0.000 1.007 65 R HN 0.313 nan 8.270 nan 0.000 0.466 66 F N 2.960 122.867 119.950 -0.072 0.000 2.565 66 F HA 0.367 4.894 4.527 -0.001 0.000 0.313 66 F C -1.996 173.841 175.800 0.061 0.000 1.091 66 F CA -2.737 55.281 58.000 0.030 0.000 0.915 66 F CB 2.024 41.102 39.000 0.131 0.000 1.208 66 F HN 0.313 nan 8.300 nan 0.000 0.453 67 P HA 0.142 nan 4.420 nan 0.000 0.268 67 P C 0.605 178.101 177.300 0.328 0.000 1.205 67 P CA 0.167 63.388 63.100 0.201 0.000 0.771 67 P CB 0.737 32.533 31.700 0.159 0.000 0.858 68 L N 1.825 123.202 121.223 0.258 0.000 2.179 68 L HA -0.123 4.216 4.340 -0.000 0.000 0.208 68 L C 1.254 178.333 176.870 0.348 0.000 1.096 68 L CA 0.887 55.968 54.840 0.402 0.000 0.779 68 L CB -0.491 41.752 42.059 0.307 0.000 0.922 68 L HN 0.584 nan 8.230 nan 0.000 0.443 69 c N -1.542 117.204 118.600 0.244 0.000 0.168 69 c HA -0.327 4.243 4.570 -0.000 0.000 0.017 69 c C 2.415 176.678 174.090 0.288 0.000 0.171 69 c CA 0.500 56.944 56.329 0.191 0.000 0.499 69 c CB -1.711 40.849 42.510 0.083 0.000 3.212 69 c HN 0.543 nan 8.230 nan 0.000 1.118 70 S N 1.386 117.171 115.700 0.141 0.000 2.481 70 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 70 S C 1.712 176.299 174.600 -0.022 0.000 0.996 70 S CA 1.434 59.672 58.200 0.064 0.000 0.942 70 S CB -0.414 62.734 63.200 -0.085 0.000 0.768 70 S HN 1.086 nan 8.310 nan 0.000 0.520 71 S N 2.548 118.308 115.700 0.099 0.000 2.440 71 S HA -0.170 4.299 4.470 -0.000 0.000 0.238 71 S C 1.687 176.516 174.600 0.380 0.000 1.010 71 S CA 0.999 59.298 58.200 0.165 0.000 0.972 71 S CB -1.032 62.380 63.200 0.353 0.000 0.774 71 S HN 0.693 nan 8.310 nan 0.000 0.501 72 F N 2.142 122.334 119.950 0.403 0.000 2.269 72 F HA 0.150 4.676 4.527 -0.001 0.000 0.301 72 F C 1.801 177.839 175.800 0.396 0.000 1.082 72 F CA 0.824 59.141 58.000 0.528 0.000 1.360 72 F CB -0.662 38.579 39.000 0.401 0.000 1.041 72 F HN 0.062 nan 8.300 nan 0.000 0.512 73 K N 0.971 120.855 120.400 -0.860 0.000 2.152 73 K HA -0.083 4.236 4.320 -0.000 0.000 0.206 73 K C 2.468 178.993 176.600 -0.126 0.000 1.048 73 K CA 1.213 57.100 56.287 -0.667 0.000 0.933 73 K CB -0.871 31.246 32.500 -0.639 0.000 0.721 73 K HN 0.524 nan 8.250 nan 0.000 0.447 74 G N 0.617 109.427 108.800 0.017 0.000 2.404 74 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.215 74 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.215 74 G C 1.255 176.308 174.900 0.255 0.000 1.174 74 G CA 0.473 45.691 45.100 0.197 0.000 0.780 74 G HN 0.201 nan 8.290 nan 0.000 0.537 75 F N -0.045 120.114 119.950 0.348 0.000 2.365 75 F HA 0.087 4.613 4.527 -0.001 0.000 0.300 75 F C 2.344 178.177 175.800 0.054 0.000 1.090 75 F CA 0.138 58.237 58.000 0.166 0.000 1.408 75 F CB -0.052 39.005 39.000 0.096 0.000 1.060 75 F HN 0.127 nan 8.300 nan 0.000 0.534 76 L N 0.645 122.021 121.223 0.255 0.000 2.056 76 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 76 L C 2.391 179.251 176.870 -0.016 0.000 1.078 76 L CA 1.845 56.769 54.840 0.139 0.000 0.749 76 L CB -0.952 41.214 42.059 0.178 0.000 0.901 76 L HN 0.027 nan 8.230 nan 0.000 0.433 77 A N -0.546 122.272 122.820 -0.003 0.000 1.930 77 A HA -0.019 4.300 4.320 -0.000 0.000 0.217 77 A C 2.433 179.966 177.584 -0.085 0.000 1.175 77 A CA 1.517 53.554 52.037 -0.001 0.000 0.627 77 A CB -1.038 18.034 19.000 0.119 0.000 0.815 77 A HN 0.566 nan 8.150 nan 0.000 0.443 78 A N 0.060 122.654 122.820 -0.376 0.000 1.877 78 A HA 0.169 4.489 4.320 -0.000 0.000 0.216 78 A C 2.516 179.747 177.584 -0.588 0.000 1.186 78 A CA 2.010 53.676 52.037 -0.618 0.000 0.620 78 A CB -1.096 17.478 19.000 -0.711 0.000 0.822 78 A HN 1.077 nan 8.150 nan 0.000 0.443 79 A N -0.545 121.778 122.820 -0.828 0.000 1.948 79 A HA -0.064 4.256 4.320 -0.000 0.000 0.220 79 A C 2.239 179.451 177.584 -0.620 0.000 1.177 79 A CA 1.974 53.199 52.037 -1.353 0.000 0.636 79 A CB -0.946 17.535 19.000 -0.865 0.000 0.815 79 A HN 0.406 nan 8.150 nan 0.000 0.449 80 V N -0.119 119.608 119.914 -0.313 0.000 2.307 80 V HA -0.239 3.880 4.120 -0.000 0.000 0.245 80 V C 2.561 178.604 176.094 -0.085 0.000 1.045 80 V CA 1.928 64.150 62.300 -0.130 0.000 1.024 80 V CB -0.696 31.114 31.823 -0.023 0.000 0.651 80 V HN 0.579 nan 8.190 nan 0.000 0.449 81 L N 0.038 121.220 121.223 -0.068 0.000 2.046 81 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 81 L C 2.737 179.560 176.870 -0.078 0.000 1.077 81 L CA 1.548 56.368 54.840 -0.034 0.000 0.747 81 L CB -0.805 41.236 42.059 -0.030 0.000 0.896 81 L HN 0.362 nan 8.230 nan 0.000 0.432 82 A N 0.126 122.851 122.820 -0.159 0.000 1.940 82 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 82 A C 2.437 179.984 177.584 -0.060 0.000 1.176 82 A CA 1.918 53.904 52.037 -0.086 0.000 0.631 82 A CB -0.587 18.357 19.000 -0.092 0.000 0.814 82 A HN 0.387 nan 8.150 nan 0.000 0.446 83 R N 0.291 120.727 120.500 -0.107 0.000 2.148 83 R HA -0.085 4.254 4.340 -0.000 0.000 0.223 83 R C 2.171 178.456 176.300 -0.024 0.000 1.088 83 R CA 1.583 57.650 56.100 -0.055 0.000 0.985 83 R CB -0.258 29.999 30.300 -0.070 0.000 0.880 83 R HN 0.622 nan 8.270 nan 0.000 0.451 84 S N -0.090 115.596 115.700 -0.022 0.000 2.474 84 S HA -0.123 4.347 4.470 -0.000 0.000 0.235 84 S C 1.646 176.245 174.600 -0.001 0.000 0.997 84 S CA 0.617 58.816 58.200 -0.002 0.000 0.949 84 S CB -0.022 63.185 63.200 0.010 0.000 0.766 84 S HN 0.467 nan 8.310 nan 0.000 0.517 85 Q N 0.823 120.621 119.800 -0.004 0.000 2.079 85 Q HA -0.010 4.330 4.340 -0.000 0.000 0.200 85 Q C 2.129 178.132 176.000 0.005 0.000 0.974 85 Q CA 1.300 57.104 55.803 0.002 0.000 0.840 85 Q CB -0.216 28.527 28.738 0.007 0.000 0.898 85 Q HN 0.641 nan 8.270 nan 0.000 0.430 86 Q N -0.131 119.673 119.800 0.007 0.000 2.360 86 Q HA 0.037 4.377 4.340 -0.000 0.000 0.202 86 Q C -0.071 175.934 176.000 0.008 0.000 0.915 86 Q CA 0.056 55.864 55.803 0.009 0.000 0.943 86 Q CB 0.661 29.406 28.738 0.012 0.000 1.064 86 Q HN 0.141 nan 8.270 nan 0.000 0.511 87 Q N 0.250 120.054 119.800 0.007 0.000 3.412 87 Q HA 0.401 4.741 4.340 -0.000 0.000 0.219 87 Q C -1.449 174.557 176.000 0.010 0.000 0.913 87 Q CA -0.416 55.392 55.803 0.009 0.000 0.722 87 Q CB 1.081 29.825 28.738 0.009 0.000 1.385 87 Q HN 0.199 nan 8.270 nan 0.000 0.461 88 A N 0.780 123.606 122.820 0.009 0.000 2.466 88 A HA 0.527 4.847 4.320 -0.000 0.000 0.238 88 A C 1.304 178.896 177.584 0.014 0.000 1.074 88 A CA 1.105 53.148 52.037 0.010 0.000 0.774 88 A CB -0.127 18.878 19.000 0.008 0.000 1.015 88 A HN 1.441 nan 8.150 nan 0.000 0.498 89 G N 0.025 108.835 108.800 0.017 0.000 2.199 89 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.254 89 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.254 89 G C 0.836 175.752 174.900 0.026 0.000 0.982 89 G CA 0.851 45.963 45.100 0.020 0.000 0.632 89 G HN 1.495 nan 8.290 nan 0.000 0.529 90 L N 0.473 121.712 121.223 0.027 0.000 1.976 90 L HA 0.169 4.509 4.340 -0.000 0.000 0.209 90 L C 2.694 179.592 176.870 0.046 0.000 1.071 90 L CA 2.683 57.543 54.840 0.033 0.000 0.746 90 L CB -0.706 41.369 42.059 0.027 0.000 0.890 90 L HN 0.236 nan 8.230 nan 0.000 0.432 91 L N -0.063 121.195 121.223 0.059 0.000 2.081 91 L HA -0.249 4.090 4.340 -0.000 0.000 0.212 91 L C 1.977 178.890 176.870 0.072 0.000 1.080 91 L CA 1.702 56.595 54.840 0.087 0.000 0.754 91 L CB -1.268 40.855 42.059 0.108 0.000 0.893 91 L HN 0.412 nan 8.230 nan 0.000 0.433 92 D N -1.568 118.863 120.400 0.052 0.000 2.340 92 D HA 0.002 4.641 4.640 -0.000 0.000 0.220 92 D C 0.457 176.779 176.300 0.037 0.000 1.039 92 D CA 0.184 54.209 54.000 0.042 0.000 0.866 92 D CB -0.016 40.804 40.800 0.033 0.000 0.913 92 D HN 0.263 nan 8.370 nan 0.000 0.523 93 T N 3.231 117.808 114.554 0.039 0.000 2.817 93 T HA 0.156 4.506 4.350 -0.000 0.000 0.295 93 T C -2.403 172.322 174.700 0.041 0.000 0.958 93 T CA -0.960 61.163 62.100 0.037 0.000 1.157 93 T CB 1.172 70.062 68.868 0.038 0.000 0.898 93 T HN -0.057 nan 8.240 nan 0.000 0.536 94 P HA 0.273 nan 4.420 nan 0.000 0.276 94 P C -0.653 176.680 177.300 0.055 0.000 1.235 94 P CA -0.388 62.737 63.100 0.041 0.000 0.772 94 P CB 0.442 32.159 31.700 0.028 0.000 0.871 95 I N 4.260 124.879 120.570 0.081 0.000 2.410 95 I HA 0.316 4.486 4.170 -0.000 0.000 0.286 95 I C 0.373 176.575 176.117 0.142 0.000 1.009 95 I CA -0.735 60.637 61.300 0.120 0.000 1.111 95 I CB 1.252 39.344 38.000 0.154 0.000 1.262 95 I HN 0.196 nan 8.210 nan 0.000 0.443 96 R N 6.478 127.026 120.500 0.079 0.000 2.368 96 R HA 0.561 4.901 4.340 -0.000 0.000 0.302 96 R C -0.843 175.495 176.300 0.063 0.000 1.002 96 R CA -0.490 55.596 56.100 -0.023 0.000 0.929 96 R CB 1.418 31.694 30.300 -0.041 0.000 1.073 96 R HN 0.554 nan 8.270 nan 0.000 0.464 97 Y N -2.063 118.253 120.300 0.028 0.000 2.609 97 Y HA 0.812 5.362 4.550 -0.001 0.000 0.342 97 Y C 0.062 175.973 175.900 0.019 0.000 1.058 97 Y CA -1.483 56.632 58.100 0.025 0.000 1.055 97 Y CB 1.046 39.526 38.460 0.032 0.000 1.292 97 Y HN 0.592 nan 8.280 nan 0.000 0.476 98 G N 0.506 109.422 108.800 0.193 0.000 2.601 98 G HA2 0.303 4.263 3.960 -0.000 0.000 0.317 98 G HA3 0.303 4.263 3.960 -0.000 0.000 0.317 98 G C -0.067 174.930 174.900 0.161 0.000 1.246 98 G CA -0.959 44.204 45.100 0.104 0.000 1.012 98 G HN 0.913 nan 8.290 nan 0.000 0.494 99 K N -0.036 120.417 120.400 0.089 0.000 2.097 99 K HA -0.165 4.155 4.320 -0.000 0.000 0.206 99 K C 2.228 178.869 176.600 0.069 0.000 1.049 99 K CA 1.854 58.189 56.287 0.080 0.000 0.933 99 K CB -0.195 32.329 32.500 0.041 0.000 0.717 99 K HN 0.609 nan 8.250 nan 0.000 0.442 100 N N 1.130 119.861 118.700 0.053 0.000 2.192 100 N HA -0.204 4.536 4.740 -0.000 0.000 0.188 100 N C 1.516 177.047 175.510 0.035 0.000 1.013 100 N CA 1.593 54.663 53.050 0.033 0.000 0.863 100 N CB -0.401 38.097 38.487 0.018 0.000 0.990 100 N HN 0.243 nan 8.380 nan 0.000 0.430 101 A N 0.800 123.657 122.820 0.061 0.000 2.168 101 A HA 0.149 4.468 4.320 -0.000 0.000 0.215 101 A C 1.460 179.056 177.584 0.020 0.000 1.152 101 A CA 0.020 52.081 52.037 0.041 0.000 0.716 101 A CB -0.403 18.638 19.000 0.069 0.000 0.794 101 A HN 0.309 nan 8.150 nan 0.000 0.465 102 L N 2.172 123.421 121.223 0.044 0.000 2.423 102 L HA 0.176 4.516 4.340 -0.000 0.000 0.249 102 L C 0.412 177.303 176.870 0.035 0.000 1.276 102 L CA -0.756 54.103 54.840 0.031 0.000 1.199 102 L CB -0.377 41.712 42.059 0.050 0.000 1.407 102 L HN 0.295 nan 8.230 nan 0.000 0.410 103 V N 0.135 120.074 119.914 0.042 0.000 3.385 103 V HA 0.420 4.540 4.120 -0.000 0.000 0.301 103 V C -2.042 174.105 176.094 0.087 0.000 1.082 103 V CA -1.977 60.361 62.300 0.063 0.000 1.085 103 V CB -0.224 31.644 31.823 0.076 0.000 1.152 103 V HN 0.317 nan 8.190 nan 0.000 0.465 104 P HA -0.075 nan 4.420 nan 0.000 0.266 104 P C 0.078 177.531 177.300 0.254 0.000 1.186 104 P CA 0.601 63.794 63.100 0.154 0.000 0.767 104 P CB -0.011 31.782 31.700 0.156 0.000 0.820 105 W N 2.191 123.513 121.300 0.037 0.000 6.010 105 W HA -0.199 4.461 4.660 -0.001 0.000 0.428 105 W C -1.178 175.362 176.519 0.034 0.000 1.718 105 W CA 1.094 58.463 57.345 0.040 0.000 1.002 105 W CB -1.811 27.677 29.460 0.047 0.000 2.937 105 W HN 0.274 nan 8.180 nan 0.000 1.351 106 S N 2.585 118.255 115.700 -0.050 0.000 2.474 106 S HA 0.137 4.607 4.470 -0.000 0.000 0.224 106 S C -0.540 173.974 174.600 -0.144 0.000 1.209 106 S CA -0.277 57.897 58.200 -0.044 0.000 1.212 106 S CB 0.918 64.111 63.200 -0.011 0.000 1.137 106 S HN 0.233 nan 8.310 nan 0.000 0.446 107 P HA -0.124 nan 4.420 nan 0.000 0.216 107 P C 1.245 178.429 177.300 -0.193 0.000 1.153 107 P CA 1.074 63.995 63.100 -0.299 0.000 0.858 107 P CB 0.028 31.460 31.700 -0.446 0.000 0.789 108 I N 0.167 120.644 120.570 -0.155 0.000 2.235 108 I HA -0.100 4.070 4.170 -0.000 0.000 0.241 108 I C 2.521 178.707 176.117 0.116 0.000 1.085 108 I CA 1.208 62.481 61.300 -0.044 0.000 1.378 108 I CB -2.085 35.864 38.000 -0.085 0.000 1.076 108 I HN -0.042 nan 8.210 nan 0.000 0.415 109 S N 0.489 116.214 115.700 0.041 0.000 2.387 109 S HA -0.251 4.219 4.470 -0.000 0.000 0.230 109 S C 1.931 176.639 174.600 0.181 0.000 1.035 109 S CA 1.509 59.745 58.200 0.060 0.000 1.014 109 S CB -0.323 62.766 63.200 -0.185 0.000 0.836 109 S HN 0.475 nan 8.310 nan 0.000 0.466 110 E N 0.931 121.165 120.200 0.057 0.000 2.077 110 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 110 E C 1.969 178.564 176.600 -0.009 0.000 0.989 110 E CA 0.933 57.353 56.400 0.033 0.000 0.800 110 E CB 0.021 29.696 29.700 -0.041 0.000 0.746 110 E HN 0.415 nan 8.360 nan 0.000 0.452 111 K N -0.517 119.829 120.400 -0.089 0.000 2.097 111 K HA -0.136 4.183 4.320 -0.000 0.000 0.205 111 K C 1.124 177.472 176.600 -0.420 0.000 1.050 111 K CA 1.106 57.214 56.287 -0.298 0.000 0.938 111 K CB -0.001 32.214 32.500 -0.475 0.000 0.718 111 K HN 0.246 nan 8.250 nan 0.000 0.442 112 Y N 0.406 120.735 120.300 0.049 0.000 2.532 112 Y HA 0.048 4.598 4.550 -0.000 0.000 0.283 112 Y C 1.353 177.267 175.900 0.022 0.000 1.181 112 Y CA -0.548 57.584 58.100 0.053 0.000 1.256 112 Y CB 0.063 38.574 38.460 0.085 0.000 1.112 112 Y HN -0.018 nan 8.280 nan 0.000 0.521 113 L N 0.835 122.113 121.223 0.092 0.000 1.990 113 L HA -0.254 4.086 4.340 -0.000 0.000 0.213 113 L C 2.494 179.235 176.870 -0.215 0.000 1.072 113 L CA 2.790 57.583 54.840 -0.078 0.000 0.755 113 L CB -1.131 40.946 42.059 0.030 0.000 0.889 113 L HN 0.406 nan 8.230 nan 0.000 0.432 114 T N -4.759 109.729 114.554 -0.109 0.000 2.962 114 T HA -0.135 4.215 4.350 -0.000 0.000 0.270 114 T C 1.583 176.231 174.700 -0.087 0.000 1.088 114 T CA 1.469 63.511 62.100 -0.098 0.000 1.127 114 T CB -1.027 67.802 68.868 -0.064 0.000 0.883 114 T HN 0.634 nan 8.240 nan 0.000 0.493 115 T N -2.349 112.172 114.554 -0.055 0.000 2.990 115 T HA 0.520 4.870 4.350 -0.000 0.000 0.250 115 T C 1.311 175.989 174.700 -0.038 0.000 1.041 115 T CA 0.532 62.624 62.100 -0.012 0.000 1.010 115 T CB -0.297 68.616 68.868 0.075 0.000 1.003 115 T HN 1.135 nan 8.240 nan 0.000 0.499 116 G N 1.292 110.019 108.800 -0.121 0.000 2.782 116 G HA2 -0.013 3.946 3.960 -0.000 0.000 0.228 116 G HA3 -0.013 3.946 3.960 -0.000 0.000 0.228 116 G C -0.775 174.187 174.900 0.103 0.000 1.372 116 G CA -0.234 44.779 45.100 -0.145 0.000 0.862 116 G HN 0.679 nan 8.290 nan 0.000 0.547 117 M N 0.259 119.971 119.600 0.186 0.000 2.531 117 M HA 0.510 4.989 4.480 -0.000 0.000 0.286 117 M C 0.603 176.946 176.300 0.073 0.000 1.232 117 M CA -0.330 55.030 55.300 0.099 0.000 0.877 117 M CB 2.656 35.319 32.600 0.105 0.000 1.726 117 M HN 1.150 nan 8.290 nan 0.000 0.463 118 T N -1.443 113.124 114.554 0.021 0.000 2.816 118 T HA 0.327 4.677 4.350 -0.000 0.000 0.282 118 T C 1.023 175.742 174.700 0.033 0.000 0.993 118 T CA -0.848 61.272 62.100 0.033 0.000 0.994 118 T CB 0.882 69.766 68.868 0.027 0.000 1.025 118 T HN 0.404 nan 8.240 nan 0.000 0.529 119 V N 1.539 121.480 119.914 0.045 0.000 2.392 119 V HA -0.129 3.991 4.120 -0.000 0.000 0.249 119 V C 3.048 179.166 176.094 0.040 0.000 1.059 119 V CA 2.322 64.646 62.300 0.040 0.000 1.051 119 V CB -1.617 30.237 31.823 0.052 0.000 0.658 119 V HN 1.070 nan 8.190 nan 0.000 0.455 120 A N -0.274 122.601 122.820 0.092 0.000 1.898 120 A HA -0.224 4.095 4.320 -0.000 0.000 0.216 120 A C 2.154 179.780 177.584 0.069 0.000 1.181 120 A CA 1.773 53.924 52.037 0.191 0.000 0.620 120 A CB -0.427 18.718 19.000 0.242 0.000 0.819 120 A HN 0.631 nan 8.150 nan 0.000 0.442 121 E N -0.111 120.093 120.200 0.008 0.000 2.150 121 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 121 E C 1.863 178.385 176.600 -0.130 0.000 0.985 121 E CA 0.948 57.304 56.400 -0.073 0.000 0.814 121 E CB -0.267 29.357 29.700 -0.126 0.000 0.752 121 E HN 0.618 nan 8.360 nan 0.000 0.466 122 L N 0.614 121.773 121.223 -0.106 0.000 2.156 122 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 122 L C 2.439 179.187 176.870 -0.204 0.000 1.095 122 L CA 0.664 55.433 54.840 -0.118 0.000 0.770 122 L CB -0.175 41.845 42.059 -0.065 0.000 0.914 122 L HN 0.048 nan 8.230 nan 0.000 0.439 123 S N 0.035 115.545 115.700 -0.317 0.000 2.368 123 S HA -0.120 4.350 4.470 -0.000 0.000 0.224 123 S C 2.219 176.296 174.600 -0.872 0.000 1.029 123 S CA 1.145 58.978 58.200 -0.612 0.000 0.988 123 S CB -0.214 62.443 63.200 -0.904 0.000 0.838 123 S HN 0.483 nan 8.310 nan 0.000 0.462 124 A N 1.646 123.960 122.820 -0.843 0.000 1.902 124 A HA 0.119 4.439 4.320 -0.000 0.000 0.217 124 A C 2.348 179.792 177.584 -0.234 0.000 1.181 124 A CA 1.690 53.329 52.037 -0.662 0.000 0.623 124 A CB -1.084 17.782 19.000 -0.223 0.000 0.818 124 A HN 0.503 nan 8.150 nan 0.000 0.443 125 A N -0.115 122.623 122.820 -0.137 0.000 1.877 125 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 125 A C 2.514 180.117 177.584 0.030 0.000 1.186 125 A CA 2.136 54.184 52.037 0.019 0.000 0.620 125 A CB -1.037 17.937 19.000 -0.043 0.000 0.822 125 A HN 1.054 nan 8.150 nan 0.000 0.443 126 A N -0.720 122.046 122.820 -0.090 0.000 1.902 126 A HA 0.034 4.353 4.320 -0.000 0.000 0.217 126 A C 2.236 179.751 177.584 -0.115 0.000 1.181 126 A CA 1.864 53.846 52.037 -0.091 0.000 0.623 126 A CB -0.784 18.133 19.000 -0.137 0.000 0.818 126 A HN 0.378 nan 8.150 nan 0.000 0.443 127 V N -0.174 119.638 119.914 -0.169 0.000 2.302 127 V HA -0.224 3.895 4.120 -0.000 0.000 0.243 127 V C 2.471 178.493 176.094 -0.120 0.000 1.036 127 V CA 2.023 64.239 62.300 -0.140 0.000 1.020 127 V CB -0.838 30.911 31.823 -0.124 0.000 0.657 127 V HN 0.654 nan 8.190 nan 0.000 0.453 128 Q N -1.730 118.008 119.800 -0.104 0.000 2.389 128 Q HA 0.000 4.340 4.340 -0.000 0.000 0.204 128 Q C 1.216 176.981 176.000 -0.393 0.000 0.944 128 Q CA 1.130 56.811 55.803 -0.203 0.000 0.908 128 Q CB 0.180 28.821 28.738 -0.161 0.000 1.002 128 Q HN 0.744 nan 8.270 nan 0.000 0.493 129 Y N -1.300 119.013 120.300 0.021 0.000 2.563 129 Y HA 0.226 4.776 4.550 -0.001 0.000 0.250 129 Y C 0.723 176.763 175.900 0.232 0.000 1.126 129 Y CA -0.214 57.963 58.100 0.128 0.000 1.231 129 Y CB 1.244 39.761 38.460 0.095 0.000 1.288 129 Y HN -0.138 nan 8.280 nan 0.000 0.537 130 S N 1.453 117.258 115.700 0.175 0.000 3.587 130 S HA -0.231 4.239 4.470 -0.000 0.000 0.337 130 S C -0.073 174.679 174.600 0.252 0.000 1.119 130 S CA 0.667 58.929 58.200 0.103 0.000 0.976 130 S CB -1.290 61.903 63.200 -0.012 0.000 0.922 130 S HN 0.593 nan 8.310 nan 0.000 0.503 131 D N 0.998 121.544 120.400 0.244 0.000 2.426 131 D HA 0.043 4.683 4.640 -0.000 0.000 0.261 131 D C 1.344 177.731 176.300 0.146 0.000 1.245 131 D CA 0.044 54.167 54.000 0.205 0.000 0.917 131 D CB 0.267 41.118 40.800 0.085 0.000 1.123 131 D HN 0.421 nan 8.370 nan 0.000 0.508 132 N N 3.392 122.212 118.700 0.200 0.000 2.142 132 N HA -0.143 4.596 4.740 -0.000 0.000 0.186 132 N C 1.622 177.209 175.510 0.128 0.000 1.023 132 N CA 1.202 54.361 53.050 0.181 0.000 0.852 132 N CB -0.282 38.331 38.487 0.211 0.000 0.998 132 N HN 0.566 nan 8.380 nan 0.000 0.424 133 A N 1.253 124.107 122.820 0.056 0.000 1.883 133 A HA -0.069 4.250 4.320 -0.000 0.000 0.217 133 A C 2.397 179.941 177.584 -0.066 0.000 1.186 133 A CA 2.204 54.221 52.037 -0.033 0.000 0.624 133 A CB -0.940 17.977 19.000 -0.138 0.000 0.822 133 A HN 0.330 nan 8.150 nan 0.000 0.444 134 A N -0.323 122.450 122.820 -0.077 0.000 1.902 134 A HA 0.153 4.473 4.320 -0.000 0.000 0.217 134 A C 2.511 180.098 177.584 0.006 0.000 1.181 134 A CA 2.183 54.174 52.037 -0.077 0.000 0.623 134 A CB -1.020 17.933 19.000 -0.078 0.000 0.818 134 A HN 1.111 nan 8.150 nan 0.000 0.443 135 A N 0.167 123.024 122.820 0.061 0.000 1.902 135 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 135 A C 1.932 179.667 177.584 0.251 0.000 1.181 135 A CA 1.753 53.872 52.037 0.137 0.000 0.623 135 A CB -0.581 18.520 19.000 0.168 0.000 0.818 135 A HN 0.542 nan 8.150 nan 0.000 0.443 136 N N 0.083 118.949 118.700 0.276 0.000 2.188 136 N HA -0.053 4.687 4.740 -0.000 0.000 0.184 136 N C 1.627 177.358 175.510 0.368 0.000 1.018 136 N CA 1.176 54.479 53.050 0.421 0.000 0.858 136 N CB -0.444 38.250 38.487 0.345 0.000 0.989 136 N HN 0.503 nan 8.380 nan 0.000 0.426 137 L N 0.487 121.818 121.223 0.181 0.000 2.141 137 L HA -0.051 4.288 4.340 -0.000 0.000 0.209 137 L C 2.124 179.080 176.870 0.144 0.000 1.094 137 L CA 0.661 55.585 54.840 0.140 0.000 0.763 137 L CB -0.276 41.808 42.059 0.041 0.000 0.908 137 L HN 0.106 nan 8.230 nan 0.000 0.437 138 L N -0.969 120.323 121.223 0.115 0.000 2.109 138 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 138 L C 2.444 179.366 176.870 0.087 0.000 1.086 138 L CA 0.805 55.692 54.840 0.078 0.000 0.760 138 L CB -0.293 41.789 42.059 0.038 0.000 0.910 138 L HN 0.247 nan 8.230 nan 0.000 0.437 139 L N 0.114 121.408 121.223 0.118 0.000 2.017 139 L HA -0.256 4.083 4.340 -0.000 0.000 0.208 139 L C 2.767 179.635 176.870 -0.005 0.000 1.073 139 L CA 1.428 56.245 54.840 -0.040 0.000 0.745 139 L CB -0.390 41.497 42.059 -0.288 0.000 0.894 139 L HN 0.269 nan 8.230 nan 0.000 0.432 140 K N -0.146 120.425 120.400 0.286 0.000 2.103 140 K HA -0.220 4.100 4.320 -0.000 0.000 0.207 140 K C 1.879 178.585 176.600 0.177 0.000 1.048 140 K CA 1.434 57.944 56.287 0.372 0.000 0.930 140 K CB 0.082 32.803 32.500 0.368 0.000 0.716 140 K HN 0.250 nan 8.250 nan 0.000 0.444 141 E N 0.518 120.791 120.200 0.121 0.000 2.208 141 E HA -0.115 4.235 4.350 -0.000 0.000 0.193 141 E C 1.719 178.345 176.600 0.042 0.000 0.988 141 E CA 0.763 57.208 56.400 0.075 0.000 0.828 141 E CB 0.086 29.822 29.700 0.059 0.000 0.763 141 E HN 0.412 nan 8.360 nan 0.000 0.478 142 L N -0.343 120.893 121.223 0.022 0.000 2.628 142 L HA 0.201 4.540 4.340 -0.000 0.000 0.229 142 L C 0.924 177.792 176.870 -0.004 0.000 1.137 142 L CA 0.277 55.113 54.840 -0.007 0.000 0.909 142 L CB 0.120 42.158 42.059 -0.034 0.000 1.137 142 L HN 0.162 nan 8.230 nan 0.000 0.470 143 G N -0.001 108.809 108.800 0.017 0.000 2.142 143 G HA2 -0.072 3.887 3.960 -0.000 0.000 0.225 143 G HA3 -0.072 3.887 3.960 -0.000 0.000 0.225 143 G C 0.639 175.520 174.900 -0.031 0.000 1.015 143 G CA 0.054 45.169 45.100 0.024 0.000 0.716 143 G HN 0.755 nan 8.290 nan 0.000 0.508 144 G N -0.976 107.741 108.800 -0.139 0.000 2.752 144 G HA2 0.035 3.994 3.960 -0.000 0.000 0.234 144 G HA3 0.035 3.994 3.960 -0.000 0.000 0.234 144 G C -0.701 173.915 174.900 -0.473 0.000 1.367 144 G CA 0.243 45.035 45.100 -0.512 0.000 0.879 144 G HN 0.632 nan 8.290 nan 0.000 0.563 145 P HA -0.143 nan 4.420 nan 0.000 0.217 145 P C 2.268 179.473 177.300 -0.159 0.000 1.151 145 P CA 3.312 66.168 63.100 -0.407 0.000 0.849 145 P CB -0.154 31.274 31.700 -0.453 0.000 0.787 146 A N -0.570 122.176 122.820 -0.123 0.000 1.933 146 A HA -0.072 4.247 4.320 -0.000 0.000 0.218 146 A C 2.485 180.065 177.584 -0.008 0.000 1.175 146 A CA 2.006 54.020 52.037 -0.038 0.000 0.628 146 A CB -1.802 17.186 19.000 -0.020 0.000 0.814 146 A HN 0.285 nan 8.150 nan 0.000 0.444 147 G N -0.199 108.585 108.800 -0.027 0.000 2.418 147 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.217 147 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.217 147 G C 1.484 176.411 174.900 0.044 0.000 1.158 147 G CA 1.224 46.327 45.100 0.005 0.000 0.771 147 G HN 0.478 nan 8.290 nan 0.000 0.545 148 L N 0.941 122.189 121.223 0.040 0.000 2.056 148 L HA 0.036 4.376 4.340 -0.000 0.000 0.207 148 L C 2.902 179.857 176.870 0.141 0.000 1.078 148 L CA 2.446 57.355 54.840 0.116 0.000 0.749 148 L CB -0.958 41.199 42.059 0.164 0.000 0.901 148 L HN 0.179 nan 8.230 nan 0.000 0.433 149 T N -0.045 114.626 114.554 0.196 0.000 2.720 149 T HA -0.185 4.164 4.350 -0.000 0.000 0.268 149 T C 1.907 176.649 174.700 0.069 0.000 1.037 149 T CA 1.401 63.643 62.100 0.237 0.000 1.144 149 T CB -0.548 68.421 68.868 0.168 0.000 0.864 149 T HN 0.527 nan 8.240 nan 0.000 0.444 150 A N 0.971 123.823 122.820 0.053 0.000 1.933 150 A HA -0.034 4.285 4.320 -0.000 0.000 0.218 150 A C 1.998 179.587 177.584 0.008 0.000 1.175 150 A CA 1.337 53.387 52.037 0.022 0.000 0.628 150 A CB -0.895 18.126 19.000 0.034 0.000 0.814 150 A HN 0.507 nan 8.150 nan 0.000 0.444 151 F N 0.161 120.054 119.950 -0.094 0.000 2.146 151 F HA -0.149 4.377 4.527 -0.001 0.000 0.298 151 F C 2.106 177.793 175.800 -0.188 0.000 1.096 151 F CA 1.752 59.679 58.000 -0.123 0.000 1.275 151 F CB -0.222 38.705 39.000 -0.122 0.000 1.008 151 F HN 0.089 nan 8.300 nan 0.000 0.480 152 M N 0.221 119.542 119.600 -0.466 0.000 2.213 152 M HA -0.134 4.346 4.480 -0.000 0.000 0.263 152 M C 2.121 178.151 176.300 -0.450 0.000 1.062 152 M CA 1.238 56.144 55.300 -0.657 0.000 1.105 152 M CB -1.207 30.919 32.600 -0.789 0.000 1.385 152 M HN 0.117 nan 8.290 nan 0.000 0.417 153 R N 0.280 120.615 120.500 -0.275 0.000 2.092 153 R HA -0.041 4.298 4.340 -0.000 0.000 0.231 153 R C 2.333 178.503 176.300 -0.217 0.000 1.119 153 R CA 1.728 57.716 56.100 -0.187 0.000 0.970 153 R CB -1.250 28.990 30.300 -0.101 0.000 0.864 153 R HN 0.568 nan 8.270 nan 0.000 0.440 154 S N 1.090 116.633 115.700 -0.262 0.000 2.447 154 S HA -0.086 4.384 4.470 -0.000 0.000 0.233 154 S C 1.922 176.353 174.600 -0.281 0.000 1.006 154 S CA 1.086 59.149 58.200 -0.227 0.000 0.957 154 S CB -0.523 62.577 63.200 -0.166 0.000 0.773 154 S HN 0.532 nan 8.310 nan 0.000 0.507 155 I N -2.848 117.467 120.570 -0.425 0.000 3.883 155 I HA 0.569 4.739 4.170 -0.000 0.000 0.326 155 I C 1.339 177.310 176.117 -0.243 0.000 1.283 155 I CA 0.162 61.252 61.300 -0.350 0.000 1.161 155 I CB -0.334 37.379 38.000 -0.479 0.000 1.012 155 I HN 0.350 nan 8.210 nan 0.000 0.421 156 G N 1.562 110.228 108.800 -0.223 0.000 2.144 156 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 156 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 156 G C -0.240 174.561 174.900 -0.165 0.000 0.988 156 G CA 0.180 45.183 45.100 -0.162 0.000 0.659 156 G HN 0.560 nan 8.290 nan 0.000 0.522 157 D N 1.305 121.576 120.400 -0.216 0.000 2.339 157 D HA 0.451 5.090 4.640 -0.000 0.000 0.241 157 D C 1.748 177.967 176.300 -0.134 0.000 1.183 157 D CA 0.539 54.422 54.000 -0.196 0.000 0.859 157 D CB 0.829 41.453 40.800 -0.293 0.000 1.067 157 D HN 0.269 nan 8.370 nan 0.000 0.484 158 T N -0.236 114.258 114.554 -0.101 0.000 3.086 158 T HA 0.031 4.380 4.350 -0.000 0.000 0.250 158 T C 1.331 175.998 174.700 -0.055 0.000 1.074 158 T CA 0.260 62.316 62.100 -0.073 0.000 0.988 158 T CB 0.247 69.072 68.868 -0.072 0.000 0.988 158 T HN 0.223 nan 8.240 nan 0.000 0.530 159 T N 0.886 115.408 114.554 -0.053 0.000 3.021 159 T HA 0.280 4.630 4.350 -0.000 0.000 0.245 159 T C 0.278 174.967 174.700 -0.019 0.000 1.028 159 T CA -0.468 61.601 62.100 -0.053 0.000 1.139 159 T CB -0.382 68.438 68.868 -0.080 0.000 0.884 159 T HN 0.492 nan 8.240 nan 0.000 0.457 160 F N 4.918 124.773 119.950 -0.158 0.000 2.623 160 F HA 0.143 4.670 4.527 -0.000 0.000 0.383 160 F C 0.590 176.325 175.800 -0.107 0.000 1.077 160 F CA -0.268 57.645 58.000 -0.146 0.000 1.268 160 F CB 0.377 39.245 39.000 -0.219 0.000 1.053 160 F HN 0.062 nan 8.300 nan 0.000 0.571 161 R N 6.406 126.544 120.500 -0.603 0.000 2.508 161 R HA 0.586 4.926 4.340 -0.000 0.000 0.283 161 R C -2.493 173.458 176.300 -0.580 0.000 1.120 161 R CA -1.134 54.733 56.100 -0.388 0.000 0.958 161 R CB 1.126 31.311 30.300 -0.191 0.000 1.215 161 R HN 0.656 nan 8.270 nan 0.000 0.427 162 L N 2.619 123.597 121.223 -0.408 0.000 2.313 162 L HA 0.476 4.816 4.340 -0.000 0.000 0.283 162 L C -0.666 176.071 176.870 -0.222 0.000 1.013 162 L CA 0.188 54.816 54.840 -0.353 0.000 0.816 162 L CB 1.983 43.875 42.059 -0.278 0.000 1.236 162 L HN 0.811 nan 8.230 nan 0.000 0.419 163 D N 2.241 122.520 120.400 -0.201 0.000 2.470 163 D HA 0.233 4.873 4.640 -0.000 0.000 0.238 163 D C 0.084 176.327 176.300 -0.096 0.000 1.054 163 D CA 0.360 54.285 54.000 -0.125 0.000 0.896 163 D CB 0.513 41.261 40.800 -0.087 0.000 1.118 163 D HN 0.418 nan 8.370 nan 0.000 0.497 164 R N -0.867 119.564 120.500 -0.114 0.000 2.950 164 R HA 0.563 4.902 4.340 -0.000 0.000 0.253 164 R C -1.224 175.034 176.300 -0.070 0.000 1.168 164 R CA -0.912 55.198 56.100 0.016 0.000 1.014 164 R CB 1.110 31.455 30.300 0.075 0.000 1.228 164 R HN -0.072 nan 8.270 nan 0.000 0.487 165 W N 0.276 121.524 121.300 -0.087 0.000 2.485 165 W HA 0.363 5.023 4.660 -0.000 0.000 0.364 165 W C 0.127 176.635 176.519 -0.018 0.000 1.171 165 W CA -0.619 56.683 57.345 -0.073 0.000 1.304 165 W CB 0.371 29.826 29.460 -0.008 0.000 1.335 165 W HN 0.134 nan 8.180 nan 0.000 0.643 166 E N 1.276 121.671 120.200 0.325 0.000 2.384 166 E HA 0.079 4.429 4.350 -0.000 0.000 0.266 166 E C 0.129 176.857 176.600 0.213 0.000 1.012 166 E CA 0.093 56.656 56.400 0.271 0.000 0.901 166 E CB 0.857 30.756 29.700 0.332 0.000 0.967 166 E HN 0.333 nan 8.360 nan 0.000 0.435 167 L N 2.757 124.073 121.223 0.156 0.000 2.728 167 L HA 0.097 4.437 4.340 -0.000 0.000 0.238 167 L C 1.432 178.372 176.870 0.117 0.000 1.143 167 L CA 0.229 55.155 54.840 0.144 0.000 0.937 167 L CB -0.046 42.087 42.059 0.123 0.000 1.225 167 L HN 0.314 nan 8.230 nan 0.000 0.507 168 E N 0.681 120.949 120.200 0.113 0.000 2.204 168 E HA -0.167 4.183 4.350 -0.000 0.000 0.195 168 E C 1.920 178.567 176.600 0.078 0.000 0.990 168 E CA 0.982 57.436 56.400 0.090 0.000 0.821 168 E CB -0.303 29.451 29.700 0.091 0.000 0.750 168 E HN 0.520 nan 8.360 nan 0.000 0.477 169 L N -0.900 120.368 121.223 0.075 0.000 2.622 169 L HA 0.066 4.405 4.340 -0.000 0.000 0.233 169 L C 0.808 177.714 176.870 0.060 0.000 1.156 169 L CA 1.168 56.029 54.840 0.035 0.000 0.866 169 L CB -0.310 41.729 42.059 -0.033 0.000 0.980 169 L HN -0.043 nan 8.230 nan 0.000 0.448 170 N N 0.175 118.926 118.700 0.085 0.000 2.268 170 N HA 0.016 4.755 4.740 -0.000 0.000 0.204 170 N C 1.497 177.071 175.510 0.107 0.000 1.124 170 N CA 0.772 53.879 53.050 0.095 0.000 0.838 170 N CB 0.248 38.790 38.487 0.092 0.000 0.994 170 N HN 0.643 nan 8.380 nan 0.000 0.489 171 S N 0.975 116.733 115.700 0.097 0.000 2.399 171 S HA -0.087 4.383 4.470 -0.000 0.000 0.231 171 S C 1.413 176.113 174.600 0.167 0.000 1.022 171 S CA 0.670 58.944 58.200 0.123 0.000 0.983 171 S CB -0.315 62.937 63.200 0.086 0.000 0.803 171 S HN 0.350 nan 8.310 nan 0.000 0.480 172 A N 0.831 123.710 122.820 0.098 0.000 2.665 172 A HA -0.177 4.142 4.320 -0.000 0.000 0.301 172 A C 0.277 177.748 177.584 -0.188 0.000 1.509 172 A CA 0.819 52.889 52.037 0.054 0.000 0.789 172 A CB -2.487 16.622 19.000 0.182 0.000 1.024 172 A HN 0.675 nan 8.150 nan 0.000 0.460 173 I N 0.295 120.740 120.570 -0.209 0.000 2.533 173 I HA 0.157 4.327 4.170 -0.000 0.000 0.284 173 I C -1.795 174.073 176.117 -0.414 0.000 1.109 173 I CA -1.885 59.167 61.300 -0.414 0.000 1.412 173 I CB 0.625 38.534 38.000 -0.150 0.000 1.396 173 I HN 0.116 nan 8.210 nan 0.000 0.543 174 P HA -0.008 nan 4.420 nan 0.000 0.261 174 P C 0.818 178.001 177.300 -0.196 0.000 1.183 174 P CA 0.840 63.747 63.100 -0.322 0.000 0.761 174 P CB 0.509 32.042 31.700 -0.279 0.000 0.785 175 G N 2.384 111.085 108.800 -0.164 0.000 2.217 175 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.246 175 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.246 175 G C 0.224 175.054 174.900 -0.118 0.000 0.990 175 G CA -0.073 44.949 45.100 -0.130 0.000 0.627 175 G HN 0.613 nan 8.290 nan 0.000 0.522 176 D N 1.034 121.361 120.400 -0.123 0.000 2.371 176 D HA 0.598 5.237 4.640 -0.000 0.000 0.256 176 D C 1.368 177.609 176.300 -0.099 0.000 1.193 176 D CA 0.584 54.525 54.000 -0.098 0.000 0.881 176 D CB 1.030 41.776 40.800 -0.091 0.000 1.143 176 D HN 0.473 nan 8.370 nan 0.000 0.473 177 A N 5.211 127.976 122.820 -0.091 0.000 2.178 177 A HA 0.026 4.345 4.320 -0.000 0.000 0.211 177 A C 1.171 178.695 177.584 -0.100 0.000 1.157 177 A CA 0.127 52.105 52.037 -0.099 0.000 0.780 177 A CB 0.063 19.006 19.000 -0.094 0.000 0.828 177 A HN 0.540 nan 8.150 nan 0.000 0.476 178 R N 1.423 121.871 120.500 -0.086 0.000 2.570 178 R HA 0.150 4.490 4.340 -0.000 0.000 0.277 178 R C -0.591 175.646 176.300 -0.105 0.000 1.039 178 R CA 0.305 56.350 56.100 -0.091 0.000 1.065 178 R CB 0.042 30.304 30.300 -0.064 0.000 0.964 178 R HN 0.355 nan 8.270 nan 0.000 0.428 179 D N 0.677 120.985 120.400 -0.154 0.000 2.699 179 D HA -0.160 4.480 4.640 -0.000 0.000 0.239 179 D C -0.190 176.023 176.300 -0.146 0.000 1.136 179 D CA 1.698 55.588 54.000 -0.184 0.000 0.668 179 D CB -0.983 39.747 40.800 -0.116 0.000 1.060 179 D HN 0.752 nan 8.370 nan 0.000 0.429 180 T N -4.186 110.254 114.554 -0.191 0.000 2.864 180 T HA 0.773 5.123 4.350 -0.000 0.000 0.289 180 T C -0.211 174.371 174.700 -0.198 0.000 1.082 180 T CA -0.440 61.584 62.100 -0.128 0.000 1.009 180 T CB 3.387 72.197 68.868 -0.097 0.000 1.234 180 T HN 0.087 nan 8.240 nan 0.000 0.526 181 S N -0.597 115.026 115.700 -0.128 0.000 2.724 181 S HA 0.752 5.221 4.470 -0.000 0.000 0.278 181 S C -1.424 173.102 174.600 -0.124 0.000 1.190 181 S CA -0.259 57.863 58.200 -0.130 0.000 0.860 181 S CB 0.983 64.134 63.200 -0.082 0.000 1.206 181 S HN 1.552 nan 8.310 nan 0.000 0.507 182 S N 0.716 116.335 115.700 -0.135 0.000 2.568 182 S HA 0.647 5.117 4.470 -0.000 0.000 0.302 182 S C -2.493 171.991 174.600 -0.193 0.000 1.082 182 S CA -1.263 56.868 58.200 -0.114 0.000 1.009 182 S CB 1.391 64.521 63.200 -0.117 0.000 1.069 182 S HN 0.404 nan 8.310 nan 0.000 0.500 183 P HA -0.070 nan 4.420 nan 0.000 0.218 183 P C 1.515 178.779 177.300 -0.060 0.000 1.148 183 P CA 0.915 63.938 63.100 -0.128 0.000 0.822 183 P CB 0.090 31.787 31.700 -0.006 0.000 0.784 184 R N -0.241 120.121 120.500 -0.230 0.000 2.062 184 R HA -0.043 4.297 4.340 -0.000 0.000 0.229 184 R C 2.112 178.231 176.300 -0.301 0.000 1.128 184 R CA 1.545 57.299 56.100 -0.576 0.000 0.960 184 R CB -0.826 28.982 30.300 -0.819 0.000 0.855 184 R HN 0.042 nan 8.270 nan 0.000 0.432 185 A N 0.310 123.002 122.820 -0.214 0.000 1.902 185 A HA -0.099 4.220 4.320 -0.000 0.000 0.217 185 A C 2.247 179.760 177.584 -0.118 0.000 1.181 185 A CA 1.559 53.502 52.037 -0.157 0.000 0.623 185 A CB -0.552 18.367 19.000 -0.135 0.000 0.818 185 A HN 0.233 nan 8.150 nan 0.000 0.443 186 V N -0.341 119.530 119.914 -0.071 0.000 2.295 186 V HA -0.233 3.887 4.120 -0.000 0.000 0.246 186 V C 2.762 178.922 176.094 0.110 0.000 1.049 186 V CA 2.514 64.841 62.300 0.045 0.000 1.024 186 V CB -1.254 30.633 31.823 0.106 0.000 0.648 186 V HN 0.606 nan 8.190 nan 0.000 0.447 187 T N -0.306 114.317 114.554 0.115 0.000 2.708 187 T HA -0.208 4.141 4.350 -0.000 0.000 0.266 187 T C 1.797 176.581 174.700 0.141 0.000 1.037 187 T CA 1.798 64.007 62.100 0.182 0.000 1.146 187 T CB -0.253 68.838 68.868 0.372 0.000 0.865 187 T HN 0.616 nan 8.240 nan 0.000 0.435 188 E N 0.930 121.182 120.200 0.086 0.000 2.077 188 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 188 E C 2.613 179.229 176.600 0.027 0.000 0.989 188 E CA 1.235 57.664 56.400 0.049 0.000 0.800 188 E CB -0.142 29.548 29.700 -0.017 0.000 0.746 188 E HN 0.318 nan 8.360 nan 0.000 0.452 189 S N 1.121 116.811 115.700 -0.016 0.000 2.368 189 S HA -0.133 4.337 4.470 -0.000 0.000 0.224 189 S C 1.929 176.645 174.600 0.192 0.000 1.029 189 S CA 0.639 58.819 58.200 -0.033 0.000 0.988 189 S CB -0.210 62.796 63.200 -0.324 0.000 0.838 189 S HN 0.128 nan 8.310 nan 0.000 0.462 190 L N 2.043 123.441 121.223 0.292 0.000 2.042 190 L HA -0.126 4.214 4.340 -0.000 0.000 0.210 190 L C 2.405 179.397 176.870 0.203 0.000 1.076 190 L CA 1.860 56.878 54.840 0.297 0.000 0.749 190 L CB -0.797 41.335 42.059 0.121 0.000 0.893 190 L HN 0.337 nan 8.230 nan 0.000 0.432 191 Q N -0.641 119.237 119.800 0.130 0.000 2.084 191 Q HA -0.250 4.090 4.340 -0.000 0.000 0.202 191 Q C 2.182 178.245 176.000 0.104 0.000 0.978 191 Q CA 1.834 57.691 55.803 0.091 0.000 0.844 191 Q CB -0.030 28.747 28.738 0.065 0.000 0.898 191 Q HN 0.540 nan 8.270 nan 0.000 0.426 192 K N 0.090 120.547 120.400 0.095 0.000 2.026 192 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 192 K C 2.143 178.818 176.600 0.125 0.000 1.048 192 K CA 1.423 57.756 56.287 0.076 0.000 0.929 192 K CB -0.100 32.414 32.500 0.022 0.000 0.713 192 K HN 0.250 nan 8.250 nan 0.000 0.439 193 L N 0.487 121.831 121.223 0.201 0.000 2.109 193 L HA -0.122 4.217 4.340 -0.000 0.000 0.207 193 L C 2.645 179.743 176.870 0.379 0.000 1.086 193 L CA 1.409 56.424 54.840 0.291 0.000 0.760 193 L CB -0.665 41.631 42.059 0.396 0.000 0.910 193 L HN 0.392 nan 8.230 nan 0.000 0.437 194 T N -3.266 111.494 114.554 0.343 0.000 2.983 194 T HA 0.096 4.446 4.350 -0.000 0.000 0.250 194 T C 1.695 176.531 174.700 0.225 0.000 1.037 194 T CA 0.341 62.617 62.100 0.293 0.000 1.142 194 T CB -0.108 68.879 68.868 0.199 0.000 0.876 194 T HN 0.152 nan 8.240 nan 0.000 0.455 195 L N 0.428 121.753 121.223 0.170 0.000 2.445 195 L HA 0.455 4.794 4.340 -0.000 0.000 0.207 195 L C 2.088 179.021 176.870 0.105 0.000 1.053 195 L CA 0.134 55.058 54.840 0.139 0.000 0.841 195 L CB -0.690 41.428 42.059 0.098 0.000 1.074 195 L HN 0.399 nan 8.230 nan 0.000 0.479 196 G N -0.006 108.850 108.800 0.094 0.000 2.486 196 G HA2 0.122 4.082 3.960 -0.000 0.000 0.272 196 G HA3 0.122 4.082 3.960 -0.000 0.000 0.272 196 G C 0.505 175.448 174.900 0.070 0.000 1.426 196 G CA 0.345 45.486 45.100 0.069 0.000 1.058 196 G HN 0.265 nan 8.290 nan 0.000 0.531 197 S N -1.500 114.230 115.700 0.051 0.000 2.526 197 S HA 0.474 4.943 4.470 -0.000 0.000 0.245 197 S C 1.318 175.944 174.600 0.043 0.000 1.103 197 S CA 0.433 58.661 58.200 0.046 0.000 1.095 197 S CB 0.881 64.100 63.200 0.031 0.000 0.826 197 S HN 0.866 nan 8.310 nan 0.000 0.468 198 A N 1.246 124.098 122.820 0.055 0.000 2.066 198 A HA 0.416 4.736 4.320 -0.000 0.000 0.218 198 A C 0.695 178.328 177.584 0.080 0.000 1.157 198 A CA 0.532 52.597 52.037 0.047 0.000 0.670 198 A CB -0.142 18.881 19.000 0.038 0.000 0.804 198 A HN 0.640 nan 8.150 nan 0.000 0.453 199 L N -0.985 120.290 121.223 0.087 0.000 2.354 199 L HA 0.630 4.970 4.340 -0.000 0.000 0.269 199 L C 0.433 177.337 176.870 0.056 0.000 1.005 199 L CA -1.052 53.835 54.840 0.078 0.000 0.819 199 L CB 1.853 43.963 42.059 0.084 0.000 1.311 199 L HN 0.176 nan 8.230 nan 0.000 0.423 200 A N 1.399 124.242 122.820 0.038 0.000 2.448 200 A HA 0.412 4.731 4.320 -0.000 0.000 0.239 200 A C 1.304 178.902 177.584 0.025 0.000 1.080 200 A CA 0.620 52.673 52.037 0.026 0.000 0.779 200 A CB 0.392 19.400 19.000 0.014 0.000 1.026 200 A HN 0.999 nan 8.150 nan 0.000 0.499 201 A N 2.065 124.896 122.820 0.019 0.000 1.896 201 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 201 A C -0.042 177.543 177.584 0.002 0.000 1.206 201 A CA 2.426 54.471 52.037 0.015 0.000 0.647 201 A CB -2.038 16.966 19.000 0.006 0.000 0.828 201 A HN 0.666 nan 8.150 nan 0.000 0.455 202 P HA -0.152 nan 4.420 nan 0.000 0.214 202 P C 1.362 178.632 177.300 -0.049 0.000 1.163 202 P CA 1.601 64.680 63.100 -0.035 0.000 0.883 202 P CB -0.133 31.546 31.700 -0.034 0.000 0.788 203 Q N -0.813 118.967 119.800 -0.034 0.000 2.124 203 Q HA -0.148 4.191 4.340 -0.000 0.000 0.202 203 Q C 2.285 178.289 176.000 0.007 0.000 0.977 203 Q CA 1.403 57.180 55.803 -0.043 0.000 0.850 203 Q CB -0.819 27.906 28.738 -0.020 0.000 0.901 203 Q HN 0.183 nan 8.270 nan 0.000 0.429 204 R N 0.072 120.601 120.500 0.048 0.000 2.083 204 R HA -0.240 4.099 4.340 -0.000 0.000 0.237 204 R C 2.072 178.437 176.300 0.108 0.000 1.137 204 R CA 1.752 57.924 56.100 0.120 0.000 0.951 204 R CB -0.061 30.299 30.300 0.100 0.000 0.851 204 R HN 0.185 nan 8.270 nan 0.000 0.434 205 Q N 0.284 120.096 119.800 0.019 0.000 2.167 205 Q HA -0.178 4.161 4.340 -0.000 0.000 0.202 205 Q C 1.849 177.792 176.000 -0.095 0.000 0.970 205 Q CA 1.721 57.505 55.803 -0.032 0.000 0.855 205 Q CB -0.048 28.651 28.738 -0.064 0.000 0.911 205 Q HN 0.316 nan 8.270 nan 0.000 0.438 206 Q N -1.038 118.666 119.800 -0.160 0.000 2.119 206 Q HA -0.099 4.241 4.340 -0.000 0.000 0.201 206 Q C 1.552 177.340 176.000 -0.353 0.000 0.972 206 Q CA 1.293 56.852 55.803 -0.407 0.000 0.847 206 Q CB -0.553 27.836 28.738 -0.583 0.000 0.903 206 Q HN 0.444 nan 8.270 nan 0.000 0.433 207 F N -0.370 119.456 119.950 -0.207 0.000 2.113 207 F HA -0.113 4.413 4.527 -0.001 0.000 0.297 207 F C 1.857 177.726 175.800 0.115 0.000 1.103 207 F CA 1.040 59.074 58.000 0.056 0.000 1.248 207 F CB -0.661 38.410 39.000 0.119 0.000 0.999 207 F HN -0.029 nan 8.300 nan 0.000 0.475 208 V N 0.665 120.602 119.914 0.038 0.000 2.287 208 V HA -0.319 3.801 4.120 -0.000 0.000 0.248 208 V C 2.207 178.291 176.094 -0.017 0.000 1.053 208 V CA 2.292 64.592 62.300 -0.001 0.000 1.027 208 V CB -0.760 31.099 31.823 0.059 0.000 0.646 208 V HN 0.235 nan 8.190 nan 0.000 0.447 209 D N -1.187 119.178 120.400 -0.059 0.000 2.144 209 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 209 D C 1.965 178.311 176.300 0.077 0.000 0.984 209 D CA 1.098 55.067 54.000 -0.052 0.000 0.834 209 D CB -0.264 40.457 40.800 -0.131 0.000 0.955 209 D HN 0.505 nan 8.370 nan 0.000 0.465 210 W N 1.093 122.398 121.300 0.009 0.000 2.381 210 W HA 0.032 4.692 4.660 0.000 0.000 0.301 210 W C 2.324 178.813 176.519 -0.050 0.000 1.205 210 W CA 0.231 57.583 57.345 0.012 0.000 1.285 210 W CB -0.988 28.523 29.460 0.085 0.000 1.133 210 W HN 0.043 nan 8.180 nan 0.000 0.521 211 L N 0.089 121.377 121.223 0.108 0.000 2.093 211 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 211 L C 2.395 179.268 176.870 0.004 0.000 1.085 211 L CA 1.251 56.069 54.840 -0.036 0.000 0.755 211 L CB -0.729 41.215 42.059 -0.191 0.000 0.904 211 L HN -0.124 nan 8.230 nan 0.000 0.435 212 K N -0.034 120.392 120.400 0.045 0.000 2.147 212 K HA -0.088 4.232 4.320 -0.000 0.000 0.205 212 K C 1.818 178.432 176.600 0.023 0.000 1.049 212 K CA 1.219 57.536 56.287 0.051 0.000 0.936 212 K CB -0.307 32.210 32.500 0.027 0.000 0.722 212 K HN 0.369 nan 8.250 nan 0.000 0.446 213 G N 1.254 110.075 108.800 0.036 0.000 3.088 213 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.212 213 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.212 213 G C 0.197 175.064 174.900 -0.054 0.000 1.173 213 G CA -0.376 44.734 45.100 0.017 0.000 0.779 213 G HN 0.176 nan 8.290 nan 0.000 0.540 214 N N 0.861 119.515 118.700 -0.078 0.000 2.412 214 N HA 0.052 4.792 4.740 -0.000 0.000 0.254 214 N C 1.566 176.957 175.510 -0.198 0.000 1.232 214 N CA 1.038 53.992 53.050 -0.159 0.000 0.880 214 N CB 1.054 39.449 38.487 -0.152 0.000 1.076 214 N HN 0.045 nan 8.380 nan 0.000 0.458 215 T N -2.000 112.370 114.554 -0.307 0.000 3.023 215 T HA 0.024 4.374 4.350 -0.000 0.000 0.253 215 T C 1.228 175.816 174.700 -0.187 0.000 1.038 215 T CA 0.609 62.542 62.100 -0.279 0.000 0.962 215 T CB -0.465 68.126 68.868 -0.463 0.000 1.018 215 T HN 0.544 nan 8.240 nan 0.000 0.521 216 T N -1.917 112.532 114.554 -0.176 0.000 3.086 216 T HA 0.369 4.719 4.350 -0.000 0.000 0.250 216 T C 1.541 176.158 174.700 -0.137 0.000 1.074 216 T CA 0.339 62.369 62.100 -0.116 0.000 0.988 216 T CB 0.017 68.820 68.868 -0.108 0.000 0.988 216 T HN 0.376 nan 8.240 nan 0.000 0.530 217 G N 1.015 109.715 108.800 -0.167 0.000 4.044 217 G HA2 0.192 4.152 3.960 -0.000 0.000 0.297 217 G HA3 0.192 4.152 3.960 -0.000 0.000 0.297 217 G C 0.788 175.574 174.900 -0.188 0.000 1.101 217 G CA -0.530 44.470 45.100 -0.166 0.000 0.884 217 G HN 0.269 nan 8.290 nan 0.000 0.538 218 N N 0.885 119.411 118.700 -0.289 0.000 2.364 218 N HA -0.067 4.673 4.740 -0.000 0.000 0.183 218 N C 0.973 176.242 175.510 -0.403 0.000 1.022 218 N CA 0.810 53.633 53.050 -0.379 0.000 0.883 218 N CB 0.015 38.204 38.487 -0.497 0.000 0.965 218 N HN 0.421 nan 8.380 nan 0.000 0.438 219 H N -0.436 118.608 119.070 -0.044 0.000 2.549 219 H HA 0.295 4.851 4.556 -0.000 0.000 0.279 219 H C 1.025 176.323 175.328 -0.050 0.000 1.018 219 H CA -0.057 55.967 56.048 -0.039 0.000 1.175 219 H CB 0.949 30.697 29.762 -0.024 0.000 1.485 219 H HN 0.200 nan 8.280 nan 0.000 0.543 220 R N -0.345 120.149 120.500 -0.010 0.000 2.188 220 R HA 0.328 4.668 4.340 -0.000 0.000 0.118 220 R C 1.874 178.142 176.300 -0.054 0.000 1.695 220 R CA -0.678 55.400 56.100 -0.038 0.000 1.482 220 R CB 0.208 30.460 30.300 -0.080 0.000 1.232 220 R HN -0.073 nan 8.270 nan 0.000 0.459 221 I N 1.641 122.170 120.570 -0.070 0.000 2.208 221 I HA -0.277 3.893 4.170 -0.000 0.000 0.245 221 I C 2.484 178.569 176.117 -0.053 0.000 1.097 221 I CA 1.482 62.750 61.300 -0.053 0.000 1.363 221 I CB -0.359 37.613 38.000 -0.046 0.000 1.051 221 I HN 0.293 nan 8.210 nan 0.000 0.413 222 R N 0.716 121.178 120.500 -0.063 0.000 2.139 222 R HA -0.168 4.172 4.340 -0.000 0.000 0.243 222 R C 2.283 178.538 176.300 -0.074 0.000 1.145 222 R CA 1.438 57.501 56.100 -0.062 0.000 0.976 222 R CB -0.420 29.834 30.300 -0.078 0.000 0.866 222 R HN 0.397 nan 8.270 nan 0.000 0.449 223 A N 0.437 123.218 122.820 -0.066 0.000 2.168 223 A HA 0.064 4.384 4.320 -0.000 0.000 0.215 223 A C 2.004 179.543 177.584 -0.075 0.000 1.152 223 A CA 1.267 53.272 52.037 -0.054 0.000 0.716 223 A CB -0.123 18.872 19.000 -0.009 0.000 0.794 223 A HN 0.364 nan 8.150 nan 0.000 0.465 224 A N -0.538 122.230 122.820 -0.086 0.000 2.238 224 A HA 0.458 4.777 4.320 -0.000 0.000 0.210 224 A C 0.942 178.410 177.584 -0.193 0.000 1.179 224 A CA 0.782 52.755 52.037 -0.108 0.000 0.827 224 A CB -0.483 18.474 19.000 -0.071 0.000 0.856 224 A HN 0.992 nan 8.150 nan 0.000 0.488 225 V N -4.000 115.773 119.914 -0.236 0.000 3.019 225 V HA 0.674 4.793 4.120 -0.000 0.000 0.317 225 V C -2.914 172.868 176.094 -0.520 0.000 1.094 225 V CA -2.572 59.444 62.300 -0.473 0.000 1.000 225 V CB 0.842 32.466 31.823 -0.332 0.000 1.060 225 V HN 0.053 nan 8.190 nan 0.000 0.443 226 P HA 0.311 nan 4.420 nan 0.000 0.278 226 P C 0.511 177.645 177.300 -0.276 0.000 1.270 226 P CA 0.514 63.256 63.100 -0.596 0.000 0.800 226 P CB 0.408 31.600 31.700 -0.846 0.000 1.142 227 A N -0.226 122.534 122.820 -0.101 0.000 2.169 227 A HA -0.007 4.312 4.320 -0.000 0.000 0.210 227 A C 1.253 178.896 177.584 0.099 0.000 1.168 227 A CA 0.687 52.724 52.037 0.000 0.000 0.813 227 A CB -0.527 18.470 19.000 -0.004 0.000 0.861 227 A HN 0.436 nan 8.150 nan 0.000 0.481 228 D N -1.126 119.386 120.400 0.187 0.000 2.355 228 D HA -0.024 4.616 4.640 -0.000 0.000 0.218 228 D C -0.523 176.005 176.300 0.380 0.000 1.004 228 D CA 0.226 54.377 54.000 0.252 0.000 0.880 228 D CB -0.035 40.915 40.800 0.249 0.000 0.911 228 D HN 0.498 nan 8.370 nan 0.000 0.528 229 W N 1.791 123.118 121.300 0.045 0.000 2.322 229 W HA 0.504 5.164 4.660 0.000 0.000 0.307 229 W C 0.365 176.950 176.519 0.109 0.000 1.220 229 W CA -1.610 55.783 57.345 0.081 0.000 1.210 229 W CB 0.388 29.888 29.460 0.067 0.000 1.223 229 W HN -0.219 nan 8.180 nan 0.000 0.511 230 A N 3.429 126.454 122.820 0.343 0.000 2.409 230 A HA 0.601 4.921 4.320 -0.000 0.000 0.267 230 A C -0.687 177.216 177.584 0.532 0.000 1.127 230 A CA -0.292 51.931 52.037 0.311 0.000 0.795 230 A CB 0.266 19.343 19.000 0.128 0.000 1.061 230 A HN 0.451 nan 8.150 nan 0.000 0.502 231 V N 1.993 122.132 119.914 0.375 0.000 2.709 231 V HA 0.748 4.868 4.120 -0.000 0.000 0.308 231 V C 0.531 176.776 176.094 0.252 0.000 1.062 231 V CA -0.065 62.422 62.300 0.311 0.000 0.901 231 V CB 2.269 34.191 31.823 0.163 0.000 1.003 231 V HN 1.230 nan 8.190 nan 0.000 0.425 232 G N 2.745 111.679 108.800 0.223 0.000 2.513 232 G HA2 0.788 4.748 3.960 -0.000 0.000 0.317 232 G HA3 0.788 4.748 3.960 -0.000 0.000 0.317 232 G C -1.580 173.314 174.900 -0.009 0.000 1.277 232 G CA -0.297 44.873 45.100 0.118 0.000 0.955 232 G HN 0.775 nan 8.290 nan 0.000 0.484 233 D N -0.066 120.285 120.400 -0.082 0.000 2.639 233 D HA 0.582 5.221 4.640 -0.000 0.000 0.271 233 D C -1.467 174.650 176.300 -0.306 0.000 1.254 233 D CA -0.822 53.071 54.000 -0.178 0.000 0.810 233 D CB 2.533 43.233 40.800 -0.167 0.000 1.351 233 D HN 0.352 nan 8.370 nan 0.000 0.427 234 K N 0.426 120.474 120.400 -0.587 0.000 2.535 234 K HA 0.428 4.747 4.320 -0.000 0.000 0.250 234 K C -0.943 175.230 176.600 -0.711 0.000 0.948 234 K CA -0.317 55.579 56.287 -0.652 0.000 0.796 234 K CB 1.633 33.678 32.500 -0.758 0.000 1.216 234 K HN 0.616 nan 8.250 nan 0.000 0.432 235 T N -0.209 114.084 114.554 -0.436 0.000 2.912 235 T HA 0.839 5.189 4.350 -0.000 0.000 0.280 235 T C 0.244 174.764 174.700 -0.301 0.000 0.989 235 T CA -0.729 61.154 62.100 -0.361 0.000 0.995 235 T CB 1.606 70.309 68.868 -0.275 0.000 1.077 235 T HN 0.593 nan 8.240 nan 0.000 0.531 236 G N 0.149 108.782 108.800 -0.278 0.000 2.741 236 G HA2 0.558 4.518 3.960 -0.000 0.000 0.293 236 G HA3 0.558 4.518 3.960 -0.000 0.000 0.293 236 G C -1.135 173.625 174.900 -0.233 0.000 1.457 236 G CA -0.769 44.217 45.100 -0.190 0.000 1.098 236 G HN 0.827 nan 8.290 nan 0.000 0.536 237 T N 1.664 116.088 114.554 -0.218 0.000 2.965 237 T HA 0.214 4.564 4.350 -0.000 0.000 0.306 237 T C 0.507 175.110 174.700 -0.161 0.000 0.991 237 T CA -0.369 61.553 62.100 -0.297 0.000 1.001 237 T CB 1.217 69.838 68.868 -0.411 0.000 0.984 237 T HN 0.535 nan 8.240 nan 0.000 0.446 238 c N 1.580 120.130 118.600 -0.084 0.000 2.485 238 c HA 0.388 4.957 4.570 -0.000 0.000 0.277 238 c C 2.295 176.404 174.090 0.031 0.000 1.376 238 c CA 0.753 57.092 56.329 0.016 0.000 1.759 238 c CB -1.068 41.494 42.510 0.086 0.000 1.970 238 c HN 1.247 nan 8.230 nan 0.000 0.509 239 G N 0.348 109.162 108.800 0.023 0.000 2.159 239 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.256 239 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.256 239 G C 0.091 175.046 174.900 0.091 0.000 0.977 239 G CA 0.735 45.882 45.100 0.078 0.000 0.652 239 G HN 1.211 nan 8.290 nan 0.000 0.531 240 V N -5.445 114.535 119.914 0.111 0.000 3.147 240 V HA 0.761 4.880 4.120 -0.000 0.000 0.306 240 V C 0.638 176.833 176.094 0.168 0.000 1.209 240 V CA -1.013 61.319 62.300 0.052 0.000 1.023 240 V CB 1.281 33.127 31.823 0.038 0.000 1.059 240 V HN 1.172 nan 8.190 nan 0.000 0.435 241 Y N 1.137 121.485 120.300 0.079 0.000 3.305 241 Y HA -0.122 4.428 4.550 -0.000 0.000 0.212 241 Y C 1.720 177.701 175.900 0.136 0.000 1.248 241 Y CA 1.491 59.642 58.100 0.085 0.000 1.359 241 Y CB -1.372 37.138 38.460 0.084 0.000 1.407 241 Y HN 1.950 nan 8.280 nan 0.000 0.572 242 G N 0.554 109.490 108.800 0.226 0.000 2.449 242 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.304 242 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.304 242 G C 0.142 175.301 174.900 0.433 0.000 0.962 242 G CA 0.861 46.157 45.100 0.327 0.000 0.943 242 G HN 0.529 nan 8.290 nan 0.000 0.514 243 T N 0.493 115.237 114.554 0.316 0.000 2.738 243 T HA 0.692 5.042 4.350 -0.000 0.000 0.298 243 T C 0.408 175.146 174.700 0.063 0.000 0.962 243 T CA 0.514 62.754 62.100 0.234 0.000 0.972 243 T CB 1.480 70.487 68.868 0.232 0.000 0.928 243 T HN 1.336 nan 8.240 nan 0.000 0.474 244 A N 4.383 127.201 122.820 -0.003 0.000 2.594 244 A HA 0.912 5.232 4.320 -0.000 0.000 0.291 244 A C -0.778 176.647 177.584 -0.266 0.000 1.105 244 A CA -1.122 50.793 52.037 -0.203 0.000 0.694 244 A CB 1.674 20.497 19.000 -0.293 0.000 1.291 244 A HN 0.855 nan 8.150 nan 0.000 0.410 245 N N -0.176 118.288 118.700 -0.394 0.000 3.308 245 N HA 0.718 5.458 4.740 -0.000 0.000 0.276 245 N C -1.727 173.474 175.510 -0.516 0.000 1.533 245 N CA -0.438 52.224 53.050 -0.647 0.000 0.878 245 N CB 1.431 39.052 38.487 -1.444 0.000 1.566 245 N HN 0.616 nan 8.380 nan 0.000 0.546 246 D N -2.543 117.539 120.400 -0.529 0.000 2.738 246 D HA 0.360 5.000 4.640 -0.000 0.000 0.229 246 D C -2.062 174.156 176.300 -0.136 0.000 1.200 246 D CA -0.406 53.386 54.000 -0.347 0.000 0.746 246 D CB 0.865 41.515 40.800 -0.249 0.000 1.597 246 D HN 0.595 nan 8.370 nan 0.000 0.471 247 Y N 0.730 120.998 120.300 -0.053 0.000 2.512 247 Y HA 0.968 5.518 4.550 -0.000 0.000 0.348 247 Y C -1.076 174.804 175.900 -0.035 0.000 0.990 247 Y CA -1.138 56.981 58.100 0.032 0.000 1.033 247 Y CB 1.387 39.939 38.460 0.153 0.000 1.259 247 Y HN 0.564 nan 8.280 nan 0.000 0.461 248 A N 1.474 124.401 122.820 0.178 0.000 2.602 248 A HA 0.816 5.135 4.320 -0.000 0.000 0.290 248 A C -2.172 175.395 177.584 -0.028 0.000 1.114 248 A CA -0.882 51.184 52.037 0.048 0.000 0.683 248 A CB 1.523 20.512 19.000 -0.019 0.000 1.281 248 A HN 0.804 nan 8.150 nan 0.000 0.416 249 V N 0.933 120.751 119.914 -0.160 0.000 2.444 249 V HA 0.536 4.656 4.120 -0.000 0.000 0.294 249 V C -0.686 175.071 176.094 -0.563 0.000 1.022 249 V CA -0.483 61.556 62.300 -0.435 0.000 0.850 249 V CB 1.427 32.864 31.823 -0.643 0.000 0.992 249 V HN 0.704 nan 8.190 nan 0.000 0.426 250 V N 3.887 123.527 119.914 -0.455 0.000 2.417 250 V HA 0.426 4.545 4.120 -0.000 0.000 0.291 250 V C -0.642 175.262 176.094 -0.317 0.000 1.024 250 V CA -0.640 61.548 62.300 -0.188 0.000 0.861 250 V CB 2.057 33.932 31.823 0.088 0.000 0.985 250 V HN 0.846 nan 8.190 nan 0.000 0.436 251 W N 5.628 126.925 121.300 -0.004 0.000 2.289 251 W HA 0.355 5.015 4.660 -0.001 0.000 0.342 251 W C -2.395 173.906 176.519 -0.363 0.000 0.958 251 W CA -1.970 55.296 57.345 -0.131 0.000 1.492 251 W CB 1.038 30.446 29.460 -0.087 0.000 1.336 251 W HN 0.433 nan 8.180 nan 0.000 0.371 255 G N 1.837 110.555 108.800 -0.135 0.000 2.189 255 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.267 255 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.267 255 G C 0.048 174.892 174.900 -0.093 0.000 0.975 255 G CA 0.796 45.843 45.100 -0.088 0.000 0.644 255 G HN 1.025 nan 8.290 nan 0.000 0.537 256 R N 0.134 120.547 120.500 -0.146 0.000 2.807 256 R HA 0.734 5.074 4.340 -0.000 0.000 0.276 256 R C 0.664 176.895 176.300 -0.115 0.000 0.979 256 R CA -0.155 55.868 56.100 -0.128 0.000 0.928 256 R CB 1.097 31.300 30.300 -0.162 0.000 1.191 256 R HN 0.708 nan 8.270 nan 0.000 0.471 257 A N 3.969 126.744 122.820 -0.074 0.000 2.507 257 A HA 0.262 4.581 4.320 -0.000 0.000 0.235 257 A C -2.091 175.432 177.584 -0.102 0.000 1.070 257 A CA -0.897 51.110 52.037 -0.050 0.000 0.768 257 A CB -0.336 18.642 19.000 -0.037 0.000 1.011 257 A HN 0.580 nan 8.150 nan 0.000 0.502 258 P HA 0.314 nan 4.420 nan 0.000 0.272 258 P C -0.843 176.302 177.300 -0.258 0.000 1.223 258 P CA 0.269 63.177 63.100 -0.319 0.000 0.784 258 P CB 0.602 31.932 31.700 -0.616 0.000 0.923 259 I N 1.427 121.834 120.570 -0.272 0.000 2.441 259 I HA 0.315 4.485 4.170 -0.000 0.000 0.295 259 I C -0.080 175.924 176.117 -0.188 0.000 0.994 259 I CA -1.128 60.071 61.300 -0.167 0.000 1.144 259 I CB 2.144 40.096 38.000 -0.080 0.000 1.314 259 I HN 0.006 nan 8.210 nan 0.000 0.445 260 V N 6.821 126.661 119.914 -0.124 0.000 2.417 260 V HA 0.577 4.696 4.120 -0.000 0.000 0.291 260 V C -0.249 175.834 176.094 -0.019 0.000 1.024 260 V CA -0.579 61.675 62.300 -0.078 0.000 0.861 260 V CB 1.531 33.333 31.823 -0.035 0.000 0.985 260 V HN 0.569 nan 8.190 nan 0.000 0.436 261 L N 2.638 123.879 121.223 0.030 0.000 2.424 261 L HA 1.121 5.460 4.340 -0.000 0.000 0.258 261 L C -0.679 176.290 176.870 0.165 0.000 0.995 261 L CA -0.837 54.047 54.840 0.072 0.000 0.821 261 L CB 2.396 44.477 42.059 0.036 0.000 1.383 261 L HN 0.615 nan 8.230 nan 0.000 0.410 262 A N 1.909 124.852 122.820 0.206 0.000 2.398 262 A HA 0.833 5.153 4.320 -0.000 0.000 0.301 262 A C -1.231 176.501 177.584 0.246 0.000 1.041 262 A CA -0.583 51.646 52.037 0.320 0.000 0.711 262 A CB 2.059 21.288 19.000 0.382 0.000 1.240 262 A HN 0.567 nan 8.150 nan 0.000 0.420 263 V N 3.204 123.234 119.914 0.193 0.000 2.443 263 V HA 0.484 4.603 4.120 -0.000 0.000 0.293 263 V C -1.487 174.541 176.094 -0.110 0.000 1.021 263 V CA -0.355 61.963 62.300 0.029 0.000 0.848 263 V CB 0.959 32.749 31.823 -0.055 0.000 0.998 263 V HN 0.788 nan 8.190 nan 0.000 0.424 264 Y N 2.347 122.423 120.300 -0.374 0.000 2.446 264 Y HA 0.774 5.324 4.550 -0.001 0.000 0.345 264 Y C 0.566 176.078 175.900 -0.648 0.000 0.984 264 Y CA -0.716 57.080 58.100 -0.507 0.000 1.058 264 Y CB 2.529 40.582 38.460 -0.678 0.000 1.220 264 Y HN 0.725 nan 8.280 nan 0.000 0.455 265 T N 0.708 115.132 114.554 -0.217 0.000 2.887 265 T HA 0.970 5.320 4.350 -0.000 0.000 0.292 265 T C -0.906 173.982 174.700 0.313 0.000 1.087 265 T CA -1.011 61.080 62.100 -0.016 0.000 1.009 265 T CB 2.874 71.625 68.868 -0.195 0.000 1.203 265 T HN 0.903 nan 8.240 nan 0.000 0.518 266 R N -0.104 120.683 120.500 0.479 0.000 2.765 266 R HA 0.765 5.105 4.340 -0.000 0.000 0.277 266 R C -2.020 174.554 176.300 0.457 0.000 1.028 266 R CA -1.173 55.201 56.100 0.456 0.000 0.860 266 R CB 0.779 31.321 30.300 0.404 0.000 1.270 266 R HN 1.166 nan 8.270 nan 0.000 0.484 267 A N 0.744 123.762 122.820 0.329 0.000 2.566 267 A HA 0.709 5.028 4.320 -0.000 0.000 0.292 267 A C -2.446 175.272 177.584 0.224 0.000 1.112 267 A CA -1.518 50.645 52.037 0.210 0.000 0.707 267 A CB 1.848 20.877 19.000 0.048 0.000 1.302 267 A HN 0.641 nan 8.150 nan 0.000 0.409 268 P HA -0.018 nan 4.420 nan 0.000 0.225 268 P C -0.336 177.130 177.300 0.277 0.000 1.156 268 P CA 0.745 63.945 63.100 0.167 0.000 0.787 268 P CB 0.061 31.814 31.700 0.087 0.000 0.802 269 N N 0.777 119.596 118.700 0.198 0.000 2.421 269 N HA 0.083 4.823 4.740 -0.000 0.000 0.285 269 N C 0.965 176.373 175.510 -0.171 0.000 1.027 269 N CA -0.391 52.706 53.050 0.078 0.000 0.918 269 N CB 2.006 40.490 38.487 -0.007 0.000 1.152 269 N HN -0.002 nan 8.380 nan 0.000 0.485 270 K N 1.190 121.256 120.400 -0.556 0.000 2.160 270 K HA -0.167 4.153 4.320 -0.000 0.000 0.206 270 K C -0.096 176.186 176.600 -0.531 0.000 1.047 270 K CA 1.635 57.206 56.287 -1.194 0.000 0.930 270 K CB 0.188 32.213 32.500 -0.792 0.000 0.720 270 K HN 0.373 nan 8.250 nan 0.000 0.450 271 D N 0.762 120.998 120.400 -0.274 0.000 2.340 271 D HA 0.002 4.641 4.640 -0.000 0.000 0.220 271 D C -0.539 175.693 176.300 -0.114 0.000 1.039 271 D CA 0.281 54.188 54.000 -0.156 0.000 0.866 271 D CB 0.091 40.827 40.800 -0.106 0.000 0.913 271 D HN 0.157 nan 8.370 nan 0.000 0.523 272 D N 1.481 121.812 120.400 -0.115 0.000 2.458 272 D HA 0.027 4.667 4.640 -0.000 0.000 0.243 272 D C 0.385 176.657 176.300 -0.047 0.000 1.146 272 D CA 0.522 54.467 54.000 -0.091 0.000 0.877 272 D CB 0.716 41.467 40.800 -0.083 0.000 1.176 272 D HN 0.042 nan 8.370 nan 0.000 0.461 273 K N 2.302 122.667 120.400 -0.058 0.000 2.118 273 K HA 0.165 4.485 4.320 -0.000 0.000 0.267 273 K C 0.731 177.382 176.600 0.085 0.000 0.991 273 K CA -0.777 55.501 56.287 -0.014 0.000 0.916 273 K CB 1.191 33.642 32.500 -0.083 0.000 1.041 273 K HN 0.565 nan 8.250 nan 0.000 0.455 274 H N -0.666 118.501 119.070 0.161 0.000 2.581 274 H HA 0.273 4.829 4.556 -0.000 0.000 0.369 274 H C -0.770 174.706 175.328 0.247 0.000 1.351 274 H CA -0.465 55.753 56.048 0.285 0.000 1.434 274 H CB 1.423 31.275 29.762 0.150 0.000 1.558 274 H HN 0.416 nan 8.280 nan 0.000 0.608 275 S N -0.069 115.793 115.700 0.270 0.000 2.720 275 S HA 0.137 4.607 4.470 -0.000 0.000 0.278 275 S C 0.284 174.932 174.600 0.080 0.000 1.172 275 S CA -0.732 57.533 58.200 0.109 0.000 1.019 275 S CB 1.219 64.545 63.200 0.209 0.000 1.049 275 S HN 0.734 nan 8.310 nan 0.000 0.483 276 E N 3.105 123.354 120.200 0.082 0.000 2.204 276 E HA -0.063 4.286 4.350 -0.000 0.000 0.194 276 E C 2.107 178.713 176.600 0.010 0.000 0.989 276 E CA 1.073 57.508 56.400 0.059 0.000 0.824 276 E CB -0.066 29.687 29.700 0.088 0.000 0.756 276 E HN 0.755 nan 8.360 nan 0.000 0.477 277 A N 1.202 124.023 122.820 0.002 0.000 1.933 277 A HA -0.123 4.196 4.320 -0.000 0.000 0.218 277 A C 2.500 180.070 177.584 -0.023 0.000 1.175 277 A CA 0.973 53.006 52.037 -0.006 0.000 0.628 277 A CB -0.560 18.437 19.000 -0.004 0.000 0.814 277 A HN 0.109 nan 8.150 nan 0.000 0.444 278 V N 0.186 120.072 119.914 -0.046 0.000 2.407 278 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 278 V C 2.388 178.409 176.094 -0.122 0.000 1.055 278 V CA 1.952 64.188 62.300 -0.108 0.000 1.049 278 V CB -0.602 31.048 31.823 -0.289 0.000 0.662 278 V HN 0.577 nan 8.190 nan 0.000 0.455 279 I N 0.305 120.800 120.570 -0.125 0.000 2.252 279 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 279 I C 2.632 178.713 176.117 -0.060 0.000 1.102 279 I CA 1.432 62.665 61.300 -0.111 0.000 1.385 279 I CB -0.546 37.383 38.000 -0.120 0.000 1.064 279 I HN 0.286 nan 8.210 nan 0.000 0.414 280 A N 0.705 123.500 122.820 -0.041 0.000 1.930 280 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 280 A C 2.531 180.101 177.584 -0.024 0.000 1.175 280 A CA 1.681 53.700 52.037 -0.029 0.000 0.627 280 A CB -0.714 18.275 19.000 -0.017 0.000 0.815 280 A HN 0.419 nan 8.150 nan 0.000 0.443 281 A N -0.075 122.732 122.820 -0.022 0.000 1.898 281 A HA 0.188 4.507 4.320 -0.000 0.000 0.216 281 A C 2.493 180.084 177.584 0.012 0.000 1.181 281 A CA 1.977 54.004 52.037 -0.017 0.000 0.620 281 A CB -0.982 18.007 19.000 -0.018 0.000 0.819 281 A HN 1.023 nan 8.150 nan 0.000 0.442 282 A N -0.194 122.654 122.820 0.046 0.000 1.933 282 A HA 0.188 4.507 4.320 -0.000 0.000 0.218 282 A C 2.459 180.145 177.584 0.170 0.000 1.175 282 A CA 1.955 54.096 52.037 0.174 0.000 0.628 282 A CB -0.895 18.173 19.000 0.113 0.000 0.814 282 A HN 1.024 nan 8.150 nan 0.000 0.444 283 A N -0.350 122.508 122.820 0.064 0.000 1.930 283 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 283 A C 2.227 179.833 177.584 0.036 0.000 1.175 283 A CA 1.392 53.457 52.037 0.047 0.000 0.627 283 A CB -0.419 18.584 19.000 0.005 0.000 0.815 283 A HN 0.534 nan 8.150 nan 0.000 0.443 284 R N -0.609 119.894 120.500 0.005 0.000 2.081 284 R HA -0.024 4.316 4.340 -0.000 0.000 0.235 284 R C 1.991 178.278 176.300 -0.022 0.000 1.131 284 R CA 1.395 57.479 56.100 -0.026 0.000 0.960 284 R CB -0.448 29.822 30.300 -0.050 0.000 0.856 284 R HN 0.512 nan 8.270 nan 0.000 0.436 285 L N -0.120 121.089 121.223 -0.022 0.000 2.093 285 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 285 L C 2.649 179.536 176.870 0.027 0.000 1.085 285 L CA 1.109 55.885 54.840 -0.107 0.000 0.755 285 L CB -0.557 41.283 42.059 -0.364 0.000 0.904 285 L HN 0.249 nan 8.230 nan 0.000 0.435 286 A N 0.348 123.277 122.820 0.183 0.000 1.858 286 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 286 A C 2.248 179.883 177.584 0.085 0.000 1.190 286 A CA 1.423 53.577 52.037 0.195 0.000 0.617 286 A CB -0.728 18.365 19.000 0.155 0.000 0.827 286 A HN 0.319 nan 8.150 nan 0.000 0.443 287 L N -0.885 120.375 121.223 0.061 0.000 1.994 287 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 287 L C 2.663 179.560 176.870 0.045 0.000 1.071 287 L CA 1.889 56.765 54.840 0.060 0.000 0.745 287 L CB -0.673 41.423 42.059 0.063 0.000 0.892 287 L HN 0.469 nan 8.230 nan 0.000 0.431 288 E N -0.036 120.173 120.200 0.015 0.000 2.097 288 E HA -0.219 4.130 4.350 -0.000 0.000 0.196 288 E C 2.161 178.759 176.600 -0.002 0.000 1.000 288 E CA 1.148 57.545 56.400 -0.004 0.000 0.804 288 E CB -0.361 29.314 29.700 -0.043 0.000 0.740 288 E HN 0.569 nan 8.360 nan 0.000 0.454 289 G N 0.631 109.431 108.800 -0.000 0.000 2.462 289 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.220 289 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.220 289 G C 1.332 176.242 174.900 0.018 0.000 1.121 289 G CA 0.487 45.593 45.100 0.011 0.000 0.758 289 G HN 0.148 nan 8.290 nan 0.000 0.559 290 L N 0.229 121.465 121.223 0.022 0.000 2.592 290 L HA 0.274 4.614 4.340 -0.000 0.000 0.227 290 L C 1.927 178.810 176.870 0.022 0.000 1.127 290 L CA 0.281 55.130 54.840 0.016 0.000 0.884 290 L CB -0.062 42.004 42.059 0.012 0.000 1.065 290 L HN 0.322 nan 8.230 nan 0.000 0.457 291 G N 0.595 109.410 108.800 0.025 0.000 2.179 291 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.257 291 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.257 291 G C 0.199 175.133 174.900 0.057 0.000 1.010 291 G CA 0.362 45.480 45.100 0.030 0.000 0.736 291 G HN 0.165 nan 8.290 nan 0.000 0.513 292 V N 0.000 119.963 119.914 0.082 0.000 2.409 292 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 292 V CA 0.000 62.399 62.300 0.165 0.000 1.235 292 V CB 0.000 31.934 31.823 0.185 0.000 1.184 292 V HN 0.000 nan 8.190 nan 0.000 0.556