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 3hw1_1_A DATA FIRST_RESID -3 DATA SEQUENCE GSFVEMVDNL RGKSGQGYYV EMTVGSPPQT LNILVDTGSS NFAVGAAPHP DATA SEQUENCE FLHRYYQRQL SSTYRDLRKG VYVPYTQGKW EGELGTDLVS IPHGPNVTVR DATA SEQUENCE ANIAAITESD KFFINGSNWE GILGLAYAEI ARPDDSLEPF FDSLVKQTHV DATA SEQUENCE PNLFSLQLcG AXXXXXXXXX XXXXGGSMII GGIDHSLYTG SLWYTPIRRE DATA SEQUENCE WYYEVIIVRV EINGQDLKMD cKEYNYDKSI VDSGTTNLRL PKKVFEAAVK DATA SEQUENCE SIKAASSTEK FPDGFWLGEQ LVcWQAGTTP WNIFPVISLY LMGEVTNQSF DATA SEQUENCE RITILPQQYL RPVEXXXXXX DDcYKFAISQ SSTGTVMGAV IMEGFYVVFD DATA SEQUENCE RARKRIGFAV SAcHVHDEFR TAAVEGPFVT LDMEDcGYN 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -3 G C 0.000 175.006 174.900 0.177 0.000 0.946 -3 G CA 0.000 45.241 45.100 0.234 0.000 0.502 -2 S N 0.183 115.708 115.700 -0.292 0.000 2.502 -2 S HA 0.808 5.278 4.470 0.000 0.000 0.304 -2 S C -0.891 173.347 174.600 -0.602 0.000 1.097 -2 S CA -0.522 57.553 58.200 -0.208 0.000 1.045 -2 S CB 0.605 63.732 63.200 -0.122 0.000 1.019 -2 S HN 0.363 nan 8.310 nan 0.000 0.481 -1 F N 3.890 123.882 119.950 0.070 0.000 2.576 -1 F HA 0.186 4.713 4.527 0.000 0.000 0.365 -1 F C 1.318 177.158 175.800 0.067 0.000 1.506 -1 F CA -0.644 57.401 58.000 0.076 0.000 1.113 -1 F CB 0.213 39.273 39.000 0.102 0.000 1.293 -1 F HN 0.477 nan 8.300 nan 0.000 0.540 0 V N -2.793 117.196 119.914 0.124 0.000 2.469 0 V HA -0.205 3.915 4.120 0.000 0.000 0.251 0 V C 2.137 178.300 176.094 0.115 0.000 1.064 0 V CA 1.766 64.126 62.300 0.099 0.000 1.066 0 V CB -0.283 31.568 31.823 0.048 0.000 0.667 0 V HN 0.393 nan 8.190 nan 0.000 0.461 1 E N 0.303 120.580 120.200 0.129 0.000 2.136 1 E HA -0.294 4.057 4.350 0.000 0.000 0.202 1 E C 2.061 178.775 176.600 0.190 0.000 1.019 1 E CA 2.593 59.086 56.400 0.156 0.000 0.819 1 E CB -0.283 29.500 29.700 0.138 0.000 0.739 1 E HN 0.686 nan 8.360 nan 0.000 0.458 2 M N -0.024 119.691 119.600 0.193 0.000 2.501 2 M HA 0.003 4.483 4.480 0.000 0.000 0.261 2 M C 0.498 176.874 176.300 0.126 0.000 1.129 2 M CA -0.040 55.364 55.300 0.174 0.000 1.126 2 M CB 0.711 33.421 32.600 0.183 0.000 1.359 2 M HN -0.233 nan 8.290 nan 0.000 0.471 3 V N 2.224 122.209 119.914 0.118 0.000 2.720 3 V HA -0.141 3.980 4.120 0.000 0.000 0.307 3 V C 0.638 176.754 176.094 0.036 0.000 1.071 3 V CA 0.746 63.090 62.300 0.073 0.000 1.199 3 V CB 0.245 32.105 31.823 0.061 0.000 0.900 3 V HN 0.557 nan 8.190 nan 0.000 0.494 4 D N 2.676 123.086 120.400 0.018 0.000 2.945 4 D HA -0.183 4.457 4.640 0.000 0.000 0.225 4 D C 1.025 177.308 176.300 -0.029 0.000 1.158 4 D CA 1.149 55.144 54.000 -0.007 0.000 0.805 4 D CB -0.787 40.003 40.800 -0.017 0.000 1.098 4 D HN 0.916 nan 8.370 nan 0.000 0.426 5 N N -0.093 118.604 118.700 -0.004 0.000 2.398 5 N HA -0.009 4.732 4.740 0.000 0.000 0.188 5 N C 0.472 175.981 175.510 -0.001 0.000 1.122 5 N CA 0.253 53.297 53.050 -0.009 0.000 0.866 5 N CB -0.071 38.455 38.487 0.066 0.000 0.970 5 N HN 0.376 nan 8.380 nan 0.000 0.462 6 L N 0.074 121.288 121.223 -0.015 0.000 2.334 6 L HA 0.577 4.917 4.340 0.000 0.000 0.273 6 L C 0.438 177.243 176.870 -0.109 0.000 1.013 6 L CA -0.888 53.928 54.840 -0.039 0.000 0.816 6 L CB 1.563 43.631 42.059 0.014 0.000 1.278 6 L HN -0.109 nan 8.230 nan 0.000 0.431 7 R N 0.963 121.234 120.500 -0.382 0.000 2.885 7 R HA 0.895 5.235 4.340 0.000 0.000 0.260 7 R C -0.736 175.078 176.300 -0.810 0.000 1.107 7 R CA -0.999 54.786 56.100 -0.524 0.000 0.978 7 R CB 2.180 32.172 30.300 -0.513 0.000 1.227 7 R HN 0.828 nan 8.270 nan 0.000 0.473 8 G N 0.951 109.418 108.800 -0.555 0.000 2.386 8 G HA2 0.142 4.102 3.960 0.000 0.000 0.302 8 G HA3 0.142 4.102 3.960 0.000 0.000 0.302 8 G C -1.380 173.368 174.900 -0.253 0.000 1.629 8 G CA -0.824 44.031 45.100 -0.408 0.000 0.917 8 G HN 0.128 nan 8.290 nan 0.000 0.676 9 K N 0.363 120.709 120.400 -0.090 0.000 2.102 9 K HA 0.586 4.906 4.320 0.000 0.000 0.244 9 K C 0.643 177.167 176.600 -0.127 0.000 1.021 9 K CA -0.543 55.700 56.287 -0.074 0.000 0.913 9 K CB 1.363 33.860 32.500 -0.006 0.000 1.062 9 K HN 0.464 nan 8.250 nan 0.000 0.485 10 S N -0.098 115.555 115.700 -0.079 0.000 2.481 10 S HA 0.354 4.824 4.470 0.000 0.000 0.276 10 S C 0.966 175.550 174.600 -0.027 0.000 1.247 10 S CA 0.810 58.974 58.200 -0.060 0.000 1.053 10 S CB -0.482 62.708 63.200 -0.018 0.000 0.925 10 S HN 0.738 nan 8.310 nan 0.000 0.491 11 G N 4.180 112.969 108.800 -0.019 0.000 2.179 11 G HA2 -0.229 3.732 3.960 0.000 0.000 0.260 11 G HA3 -0.229 3.732 3.960 0.000 0.000 0.260 11 G C 0.162 175.084 174.900 0.036 0.000 0.977 11 G CA 0.528 45.638 45.100 0.016 0.000 0.641 11 G HN 0.720 nan 8.290 nan 0.000 0.533 12 Q N -0.070 119.751 119.800 0.034 0.000 2.182 12 Q HA 0.492 4.832 4.340 0.000 0.000 0.305 12 Q C 1.045 177.165 176.000 0.200 0.000 0.880 12 Q CA -0.031 55.859 55.803 0.145 0.000 1.131 12 Q CB 1.068 29.885 28.738 0.132 0.000 1.237 12 Q HN 1.606 nan 8.270 nan 0.000 0.447 13 G N 0.834 109.663 108.800 0.048 0.000 2.877 13 G HA2 -0.303 3.657 3.960 0.000 0.000 0.279 13 G HA3 -0.303 3.657 3.960 0.000 0.000 0.279 13 G C -1.130 173.698 174.900 -0.121 0.000 1.431 13 G CA -0.713 44.388 45.100 0.002 0.000 0.883 13 G HN 0.295 nan 8.290 nan 0.000 0.547 14 Y N 0.313 120.577 120.300 -0.061 0.000 2.341 14 Y HA 0.615 5.166 4.550 0.000 0.000 0.338 14 Y C 0.611 176.456 175.900 -0.091 0.000 0.965 14 Y CA -0.450 57.584 58.100 -0.109 0.000 1.108 14 Y CB 1.695 40.091 38.460 -0.107 0.000 1.180 14 Y HN 0.796 nan 8.280 nan 0.000 0.458 15 Y N 0.903 121.258 120.300 0.091 0.000 2.602 15 Y HA 0.883 5.433 4.550 0.000 0.000 0.330 15 Y C -1.369 174.561 175.900 0.050 0.000 1.114 15 Y CA -1.973 56.150 58.100 0.039 0.000 1.182 15 Y CB 0.865 39.396 38.460 0.118 0.000 1.305 15 Y HN 0.398 nan 8.280 nan 0.000 0.502 16 V N 0.360 120.473 119.914 0.332 0.000 3.049 16 V HA 0.366 4.486 4.120 0.000 0.000 0.309 16 V C -1.238 174.974 176.094 0.195 0.000 1.148 16 V CA -0.986 61.433 62.300 0.199 0.000 0.990 16 V CB 2.062 33.916 31.823 0.052 0.000 1.039 16 V HN 0.968 nan 8.190 nan 0.000 0.430 17 E N 4.506 124.810 120.200 0.172 0.000 2.259 17 E HA 0.546 4.896 4.350 0.000 0.000 0.281 17 E C -0.905 175.740 176.600 0.076 0.000 1.037 17 E CA -0.196 56.290 56.400 0.144 0.000 0.854 17 E CB 0.844 30.668 29.700 0.206 0.000 1.051 17 E HN 0.620 nan 8.360 nan 0.000 0.409 18 M N 2.350 121.975 119.600 0.043 0.000 2.550 18 M HA 0.313 4.793 4.480 0.000 0.000 0.292 18 M C -0.705 175.610 176.300 0.025 0.000 1.221 18 M CA -0.958 54.340 55.300 -0.002 0.000 0.873 18 M CB 2.442 34.997 32.600 -0.076 0.000 1.727 18 M HN 0.454 nan 8.290 nan 0.000 0.459 19 T N -0.152 114.416 114.554 0.022 0.000 2.856 19 T HA 0.828 5.178 4.350 0.000 0.000 0.283 19 T C -0.497 174.228 174.700 0.043 0.000 1.008 19 T CA -0.822 61.298 62.100 0.034 0.000 0.997 19 T CB 1.668 70.556 68.868 0.033 0.000 0.992 19 T HN 0.683 nan 8.240 nan 0.000 0.454 20 V N -1.288 118.646 119.914 0.033 0.000 2.789 20 V HA 0.985 5.106 4.120 0.000 0.000 0.311 20 V C 0.310 176.463 176.094 0.097 0.000 1.073 20 V CA 0.110 62.421 62.300 0.018 0.000 0.921 20 V CB 0.723 32.424 31.823 -0.204 0.000 1.009 20 V HN 1.988 nan 8.190 nan 0.000 0.426 21 G N 2.953 111.844 108.800 0.152 0.000 2.756 21 G HA2 0.145 4.105 3.960 0.000 0.000 0.678 21 G HA3 0.145 4.105 3.960 0.000 0.000 0.678 21 G C -0.412 174.570 174.900 0.137 0.000 1.349 21 G CA -0.300 44.925 45.100 0.207 0.000 0.847 21 G HN 1.863 nan 8.290 nan 0.000 0.548 22 S N 2.543 118.319 115.700 0.127 0.000 2.756 22 S HA 0.683 5.154 4.470 0.000 0.000 0.303 22 S C -2.110 172.536 174.600 0.076 0.000 1.135 22 S CA -0.588 57.665 58.200 0.089 0.000 1.066 22 S CB 2.593 65.842 63.200 0.081 0.000 1.008 22 S HN 0.798 nan 8.310 nan 0.000 0.482 23 P HA 0.346 nan 4.420 nan 0.000 0.274 23 P C -2.959 174.378 177.300 0.062 0.000 1.246 23 P CA -1.762 61.369 63.100 0.052 0.000 0.795 23 P CB -0.759 30.963 31.700 0.036 0.000 1.006 24 P HA 0.171 nan 4.420 nan 0.000 0.271 24 P C -0.581 176.751 177.300 0.053 0.000 1.220 24 P CA 0.402 63.535 63.100 0.055 0.000 0.768 24 P CB 0.214 31.937 31.700 0.038 0.000 0.848 25 Q N 1.625 121.466 119.800 0.068 0.000 2.372 25 Q HA 0.276 4.616 4.340 0.000 0.000 0.259 25 Q C -0.293 175.732 176.000 0.043 0.000 0.993 25 Q CA -0.407 55.433 55.803 0.062 0.000 0.854 25 Q CB 0.969 29.776 28.738 0.116 0.000 1.231 25 Q HN 0.380 nan 8.270 nan 0.000 0.462 26 T N 3.478 118.049 114.554 0.027 0.000 2.907 26 T HA 0.466 4.817 4.350 0.000 0.000 0.298 26 T C -0.077 174.633 174.700 0.017 0.000 1.017 26 T CA -0.049 62.066 62.100 0.025 0.000 1.118 26 T CB 0.377 69.259 68.868 0.024 0.000 0.948 26 T HN 0.359 nan 8.240 nan 0.000 0.531 27 L N 2.742 123.980 121.223 0.025 0.000 2.466 27 L HA 0.418 4.758 4.340 0.000 0.000 0.258 27 L C -0.355 176.530 176.870 0.025 0.000 0.973 27 L CA -0.982 53.870 54.840 0.020 0.000 0.826 27 L CB 2.325 44.404 42.059 0.034 0.000 1.372 27 L HN 0.580 nan 8.230 nan 0.000 0.409 28 N N 2.551 121.242 118.700 -0.015 0.000 2.419 28 N HA 0.517 5.257 4.740 0.000 0.000 0.264 28 N C -1.177 174.381 175.510 0.081 0.000 1.031 28 N CA -0.557 52.465 53.050 -0.046 0.000 0.951 28 N CB 1.244 39.489 38.487 -0.405 0.000 1.101 28 N HN 0.227 nan 8.380 nan 0.000 0.488 29 I N 3.149 123.796 120.570 0.129 0.000 2.389 29 I HA 0.212 4.382 4.170 0.000 0.000 0.288 29 I C -0.011 176.131 176.117 0.042 0.000 0.999 29 I CA -0.870 60.498 61.300 0.112 0.000 1.129 29 I CB 1.231 39.286 38.000 0.092 0.000 1.288 29 I HN 0.429 nan 8.210 nan 0.000 0.444 30 L N 7.664 128.791 121.223 -0.160 0.000 2.525 30 L HA 0.083 4.424 4.340 0.000 0.000 0.278 30 L C -0.192 176.531 176.870 -0.245 0.000 1.218 30 L CA 0.576 55.169 54.840 -0.411 0.000 0.878 30 L CB 0.641 42.057 42.059 -1.071 0.000 1.127 30 L HN 0.342 nan 8.230 nan 0.000 0.492 31 V N 5.045 124.851 119.914 -0.180 0.000 2.348 31 V HA 0.282 4.402 4.120 0.000 0.000 0.270 31 V C -0.542 175.447 176.094 -0.174 0.000 1.037 31 V CA -0.344 61.851 62.300 -0.176 0.000 0.872 31 V CB 1.005 32.742 31.823 -0.144 0.000 1.002 31 V HN 0.789 nan 8.190 nan 0.000 0.464 32 D N 3.148 123.440 120.400 -0.180 0.000 2.440 32 D HA 0.248 4.888 4.640 0.000 0.000 0.252 32 D C 1.006 177.251 176.300 -0.091 0.000 1.180 32 D CA -0.249 53.677 54.000 -0.123 0.000 0.894 32 D CB 1.784 42.515 40.800 -0.115 0.000 1.111 32 D HN 0.561 nan 8.370 nan 0.000 0.544 33 T N -0.124 114.390 114.554 -0.067 0.000 3.169 33 T HA 0.202 4.552 4.350 0.000 0.000 0.250 33 T C 1.412 176.227 174.700 0.191 0.000 1.111 33 T CA 0.122 62.240 62.100 0.031 0.000 1.010 33 T CB 0.263 69.041 68.868 -0.150 0.000 0.984 33 T HN 0.285 nan 8.240 nan 0.000 0.537 34 G N 0.923 109.801 108.800 0.129 0.000 3.233 34 G HA2 0.433 4.394 3.960 0.000 0.000 0.234 34 G HA3 0.433 4.394 3.960 0.000 0.000 0.234 34 G C 0.270 175.283 174.900 0.190 0.000 1.137 34 G CA 0.064 45.290 45.100 0.211 0.000 0.763 34 G HN 0.731 nan 8.290 nan 0.000 0.549 35 S N -1.878 113.868 115.700 0.077 0.000 2.651 35 S HA 0.659 5.129 4.470 0.000 0.000 0.279 35 S C -0.011 174.595 174.600 0.011 0.000 1.148 35 S CA -0.391 57.834 58.200 0.043 0.000 0.837 35 S CB 1.958 65.201 63.200 0.072 0.000 1.138 35 S HN -0.096 nan 8.310 nan 0.000 0.478 36 S N 0.245 115.961 115.700 0.027 0.000 2.780 36 S HA 0.359 4.830 4.470 0.000 0.000 0.248 36 S C -0.529 174.139 174.600 0.112 0.000 1.036 36 S CA -0.443 57.781 58.200 0.040 0.000 1.061 36 S CB -0.349 62.857 63.200 0.011 0.000 1.037 36 S HN 0.706 nan 8.310 nan 0.000 0.584 37 N N 1.406 120.200 118.700 0.157 0.000 2.421 37 N HA 0.399 5.139 4.740 0.000 0.000 0.285 37 N C -1.196 174.459 175.510 0.243 0.000 1.027 37 N CA -0.454 52.731 53.050 0.224 0.000 0.918 37 N CB 0.664 39.338 38.487 0.312 0.000 1.152 37 N HN 0.112 nan 8.380 nan 0.000 0.485 38 F N 2.938 122.930 119.950 0.069 0.000 2.423 38 F HA 0.569 5.096 4.527 0.000 0.000 0.356 38 F C -0.273 175.516 175.800 -0.019 0.000 1.170 38 F CA -1.448 56.548 58.000 -0.006 0.000 1.163 38 F CB -0.657 38.343 39.000 0.000 0.000 1.318 38 F HN 0.446 nan 8.300 nan 0.000 0.569 39 A N 5.890 128.559 122.820 -0.252 0.000 2.350 39 A HA 0.828 5.148 4.320 0.000 0.000 0.324 39 A C -1.118 176.184 177.584 -0.471 0.000 1.118 39 A CA -0.237 51.505 52.037 -0.491 0.000 0.783 39 A CB 1.475 19.951 19.000 -0.873 0.000 1.236 39 A HN 1.109 nan 8.150 nan 0.000 0.457 40 V N -0.436 119.241 119.914 -0.394 0.000 3.007 40 V HA 0.914 5.034 4.120 0.000 0.000 0.311 40 V C 0.282 176.396 176.094 0.033 0.000 1.120 40 V CA -0.198 62.009 62.300 -0.155 0.000 0.980 40 V CB 1.316 32.980 31.823 -0.265 0.000 1.033 40 V HN 1.581 nan 8.190 nan 0.000 0.429 41 G N 1.517 110.434 108.800 0.195 0.000 2.380 41 G HA2 0.555 4.515 3.960 0.000 0.000 0.242 41 G HA3 0.555 4.515 3.960 0.000 0.000 0.242 41 G C 0.442 175.424 174.900 0.136 0.000 1.298 41 G CA 0.100 45.303 45.100 0.171 0.000 0.878 41 G HN 2.026 nan 8.290 nan 0.000 0.542 42 A N 1.106 123.955 122.820 0.048 0.000 2.592 42 A HA 0.789 5.109 4.320 0.000 0.000 0.290 42 A C 0.577 177.992 177.584 -0.282 0.000 0.998 42 A CA 0.733 52.780 52.037 0.016 0.000 0.983 42 A CB 0.014 19.032 19.000 0.031 0.000 1.240 42 A HN 1.906 nan 8.150 nan 0.000 0.535 43 A N 0.316 122.785 122.820 -0.586 0.000 2.599 43 A HA 0.814 5.134 4.320 0.000 0.000 0.290 43 A C -3.279 173.778 177.584 -0.879 0.000 1.101 43 A CA -1.353 50.243 52.037 -0.735 0.000 0.674 43 A CB 0.752 19.579 19.000 -0.289 0.000 1.277 43 A HN 0.038 nan 8.150 nan 0.000 0.419 44 P HA 0.276 nan 4.420 nan 0.000 0.271 44 P C -1.053 176.173 177.300 -0.122 0.000 1.216 44 P CA 0.611 63.536 63.100 -0.291 0.000 0.771 44 P CB 0.463 32.070 31.700 -0.155 0.000 0.864 45 H N 2.898 121.834 119.070 -0.223 0.000 3.086 45 H HA 0.184 4.741 4.556 0.000 0.000 0.353 45 H C -2.138 173.009 175.328 -0.302 0.000 1.134 45 H CA -1.542 54.371 56.048 -0.225 0.000 1.248 45 H CB 2.337 31.999 29.762 -0.166 0.000 1.878 45 H HN 0.058 nan 8.280 nan 0.000 0.527 46 P HA -0.151 nan 4.420 nan 0.000 0.215 46 P C 1.187 178.272 177.300 -0.358 0.000 1.163 46 P CA 1.671 64.392 63.100 -0.632 0.000 0.894 46 P CB -0.051 31.103 31.700 -0.911 0.000 0.791 47 F N -2.087 117.807 119.950 -0.093 0.000 2.615 47 F HA 0.055 4.582 4.527 0.000 0.000 0.297 47 F C 1.579 177.323 175.800 -0.093 0.000 1.124 47 F CA -0.553 57.437 58.000 -0.018 0.000 1.451 47 F CB -0.350 38.702 39.000 0.087 0.000 1.103 47 F HN -0.144 nan 8.300 nan 0.000 0.569 48 L N -0.154 121.063 121.223 -0.010 0.000 2.475 48 L HA 0.078 4.418 4.340 0.000 0.000 0.250 48 L C 1.256 178.028 176.870 -0.162 0.000 1.224 48 L CA 0.031 54.758 54.840 -0.188 0.000 0.821 48 L CB 0.445 42.315 42.059 -0.314 0.000 1.141 48 L HN 0.161 nan 8.230 nan 0.000 0.494 49 H N -0.465 118.575 119.070 -0.050 0.000 2.612 49 H HA 0.142 4.699 4.556 0.000 0.000 0.193 49 H C -0.137 175.168 175.328 -0.037 0.000 0.875 49 H CA -0.117 55.918 56.048 -0.021 0.000 0.923 49 H CB 0.827 30.563 29.762 -0.043 0.000 1.170 49 H HN 0.513 nan 8.280 nan 0.000 0.459 50 R N 0.549 121.076 120.500 0.044 0.000 2.674 50 R HA 0.508 4.849 4.340 0.000 0.000 0.266 50 R C -1.108 175.180 176.300 -0.021 0.000 1.016 50 R CA -0.689 55.347 56.100 -0.106 0.000 1.062 50 R CB 1.622 31.860 30.300 -0.103 0.000 1.142 50 R HN 0.036 nan 8.270 nan 0.000 0.517 51 Y N -2.763 117.524 120.300 -0.023 0.000 2.713 51 Y HA 0.321 4.871 4.550 0.000 0.000 0.335 51 Y C -1.693 174.249 175.900 0.070 0.000 1.222 51 Y CA -1.869 56.227 58.100 -0.007 0.000 1.061 51 Y CB 0.276 38.710 38.460 -0.044 0.000 1.314 51 Y HN 0.574 nan 8.280 nan 0.000 0.453 52 Y N 2.876 123.287 120.300 0.184 0.000 2.544 52 Y HA 0.310 4.860 4.550 0.000 0.000 0.330 52 Y C -0.380 175.599 175.900 0.130 0.000 1.136 52 Y CA -0.610 57.539 58.100 0.081 0.000 1.417 52 Y CB 0.826 39.293 38.460 0.011 0.000 1.229 52 Y HN 0.679 nan 8.280 nan 0.000 0.532 53 Q N 7.229 126.995 119.800 -0.057 0.000 2.571 53 Q HA 0.269 4.610 4.340 0.000 0.000 0.243 53 Q C 0.930 176.655 176.000 -0.459 0.000 1.055 53 Q CA -0.409 55.283 55.803 -0.186 0.000 0.815 53 Q CB 0.921 29.625 28.738 -0.057 0.000 1.151 53 Q HN 0.796 nan 8.270 nan 0.000 0.519 54 R N 1.048 121.051 120.500 -0.829 0.000 2.105 54 R HA -0.191 4.149 4.340 0.000 0.000 0.239 54 R C 2.061 178.017 176.300 -0.574 0.000 1.135 54 R CA 1.427 56.886 56.100 -1.069 0.000 0.967 54 R CB 0.107 29.510 30.300 -1.494 0.000 0.861 54 R HN 0.505 nan 8.270 nan 0.000 0.442 55 Q N 1.060 120.652 119.800 -0.347 0.000 2.488 55 Q HA -0.102 4.239 4.340 0.000 0.000 0.211 55 Q C 1.340 177.294 176.000 -0.076 0.000 0.967 55 Q CA 1.376 57.090 55.803 -0.148 0.000 0.926 55 Q CB -0.042 28.636 28.738 -0.100 0.000 0.992 55 Q HN 0.435 nan 8.270 nan 0.000 0.506 56 L N 0.370 121.538 121.223 -0.090 0.000 2.640 56 L HA 0.244 4.584 4.340 0.000 0.000 0.230 56 L C 0.662 177.541 176.870 0.016 0.000 1.123 56 L CA -0.160 54.664 54.840 -0.028 0.000 0.900 56 L CB 0.530 42.573 42.059 -0.027 0.000 1.146 56 L HN -0.005 nan 8.230 nan 0.000 0.484 57 S N -0.738 114.979 115.700 0.028 0.000 2.429 57 S HA 0.136 4.606 4.470 0.000 0.000 0.302 57 S C 1.259 175.944 174.600 0.140 0.000 1.115 57 S CA -0.450 57.820 58.200 0.116 0.000 1.095 57 S CB 1.175 64.501 63.200 0.210 0.000 0.987 57 S HN 0.312 nan 8.310 nan 0.000 0.474 58 S N 2.964 118.731 115.700 0.112 0.000 2.515 58 S HA -0.073 4.397 4.470 0.000 0.000 0.231 58 S C 1.333 176.000 174.600 0.111 0.000 0.987 58 S CA 1.020 59.279 58.200 0.098 0.000 0.936 58 S CB -0.564 62.678 63.200 0.069 0.000 0.766 58 S HN 0.841 nan 8.310 nan 0.000 0.528 59 T N -2.698 111.941 114.554 0.142 0.000 3.054 59 T HA 0.248 4.599 4.350 0.000 0.000 0.255 59 T C 0.218 175.022 174.700 0.174 0.000 1.035 59 T CA -0.633 61.545 62.100 0.131 0.000 0.941 59 T CB -0.612 68.327 68.868 0.120 0.000 1.026 59 T HN 0.410 nan 8.240 nan 0.000 0.533 60 Y N 3.082 123.443 120.300 0.103 0.000 2.578 60 Y HA 0.438 4.989 4.550 0.000 0.000 0.339 60 Y C 0.128 176.076 175.900 0.081 0.000 1.231 60 Y CA -0.838 57.332 58.100 0.117 0.000 1.461 60 Y CB 0.447 38.962 38.460 0.092 0.000 1.323 60 Y HN 0.047 nan 8.280 nan 0.000 0.590 61 R N 4.289 124.316 120.500 -0.787 0.000 2.533 61 R HA 0.160 4.500 4.340 0.000 0.000 0.288 61 R C -1.776 173.990 176.300 -0.889 0.000 1.039 61 R CA -1.023 54.654 56.100 -0.706 0.000 0.909 61 R CB 1.347 31.493 30.300 -0.257 0.000 1.195 61 R HN 0.648 nan 8.270 nan 0.000 0.438 62 D N 3.123 123.112 120.400 -0.684 0.000 2.295 62 D HA 0.105 4.745 4.640 0.000 0.000 0.248 62 D C 0.670 176.910 176.300 -0.100 0.000 1.154 62 D CA -0.152 53.690 54.000 -0.263 0.000 0.857 62 D CB 1.265 42.035 40.800 -0.052 0.000 1.117 62 D HN 0.459 nan 8.370 nan 0.000 0.468 63 L N 3.460 124.671 121.223 -0.020 0.000 2.599 63 L HA 0.141 4.481 4.340 0.000 0.000 0.230 63 L C 0.822 177.708 176.870 0.027 0.000 1.141 63 L CA -0.017 54.829 54.840 0.010 0.000 0.877 63 L CB -0.244 41.839 42.059 0.039 0.000 1.009 63 L HN 0.423 nan 8.230 nan 0.000 0.447 64 R N 0.516 121.038 120.500 0.036 0.000 3.225 64 R HA -0.217 4.123 4.340 0.000 0.000 0.245 64 R C -0.318 176.007 176.300 0.042 0.000 0.928 64 R CA 0.431 56.555 56.100 0.040 0.000 0.632 64 R CB -1.476 28.838 30.300 0.024 0.000 1.038 64 R HN 0.070 nan 8.270 nan 0.000 0.461 65 K N -0.104 120.329 120.400 0.056 0.000 2.589 65 K HA 0.388 4.708 4.320 0.000 0.000 0.253 65 K C -0.144 176.498 176.600 0.070 0.000 0.974 65 K CA 0.091 56.410 56.287 0.054 0.000 0.835 65 K CB 1.605 34.136 32.500 0.050 0.000 1.272 65 K HN 0.177 nan 8.250 nan 0.000 0.444 66 G N 1.229 110.065 108.800 0.061 0.000 2.599 66 G HA2 0.539 4.500 3.960 0.000 0.000 0.264 66 G HA3 0.539 4.500 3.960 0.000 0.000 0.264 66 G C -1.109 173.838 174.900 0.078 0.000 1.200 66 G CA -0.313 44.830 45.100 0.073 0.000 0.896 66 G HN 0.570 nan 8.290 nan 0.000 0.536 67 V N 0.273 120.242 119.914 0.091 0.000 2.851 67 V HA 0.631 4.751 4.120 0.000 0.000 0.307 67 V C -2.061 174.034 176.094 0.002 0.000 1.129 67 V CA -0.945 61.386 62.300 0.051 0.000 0.932 67 V CB 1.981 33.843 31.823 0.065 0.000 1.024 67 V HN 0.824 nan 8.190 nan 0.000 0.426 68 Y N 5.840 125.998 120.300 -0.236 0.000 2.326 68 Y HA 0.735 5.285 4.550 0.000 0.000 0.329 68 Y C -1.101 174.535 175.900 -0.440 0.000 0.973 68 Y CA -1.198 56.716 58.100 -0.310 0.000 1.162 68 Y CB 2.001 40.357 38.460 -0.172 0.000 1.147 68 Y HN 0.389 nan 8.280 nan 0.000 0.456 69 V N 9.816 129.160 119.914 -0.951 0.000 2.257 69 V HA 0.385 4.505 4.120 0.000 0.000 0.269 69 V C -2.224 173.404 176.094 -0.777 0.000 1.040 69 V CA -1.608 60.096 62.300 -0.993 0.000 0.813 69 V CB 0.710 31.685 31.823 -1.414 0.000 1.065 69 V HN 0.639 nan 8.190 nan 0.000 0.457 70 P HA 0.525 nan 4.420 nan 0.000 0.278 70 P C -1.323 175.893 177.300 -0.140 0.000 1.266 70 P CA -0.045 62.742 63.100 -0.521 0.000 0.807 70 P CB 1.462 32.836 31.700 -0.544 0.000 1.094 71 Y N -4.414 115.805 120.300 -0.135 0.000 2.953 71 Y HA 0.356 4.906 4.550 0.000 0.000 0.321 71 Y C 1.554 177.449 175.900 -0.008 0.000 1.514 71 Y CA -0.809 57.258 58.100 -0.054 0.000 1.091 71 Y CB -0.929 37.526 38.460 -0.008 0.000 1.700 71 Y HN 0.162 nan 8.280 nan 0.000 0.436 72 T N -0.136 114.571 114.554 0.256 0.000 2.544 72 T HA -0.262 4.088 4.350 0.000 0.000 0.264 72 T C 0.905 175.637 174.700 0.053 0.000 1.096 72 T CA 2.392 64.573 62.100 0.134 0.000 1.181 72 T CB -0.295 68.669 68.868 0.159 0.000 0.864 72 T HN 0.616 nan 8.240 nan 0.000 0.415 73 Q N 0.727 120.593 119.800 0.109 0.000 2.233 73 Q HA 0.453 4.794 4.340 0.000 0.000 0.340 73 Q C -0.117 175.853 176.000 -0.049 0.000 0.899 73 Q CA -0.421 55.409 55.803 0.044 0.000 1.139 73 Q CB 0.240 29.047 28.738 0.115 0.000 1.273 73 Q HN 0.582 nan 8.270 nan 0.000 0.431 74 G N 0.324 108.836 108.800 -0.480 0.000 2.325 74 G HA2 0.316 4.277 3.960 0.000 0.000 0.295 74 G HA3 0.316 4.277 3.960 0.000 0.000 0.295 74 G C -1.818 172.388 174.900 -1.156 0.000 1.274 74 G CA -0.784 43.943 45.100 -0.622 0.000 0.857 74 G HN 0.075 nan 8.290 nan 0.000 0.499 75 K N -0.237 119.818 120.400 -0.575 0.000 2.562 75 K HA 0.451 4.771 4.320 0.000 0.000 0.267 75 K C -1.337 175.316 176.600 0.087 0.000 0.938 75 K CA -0.869 55.257 56.287 -0.269 0.000 0.840 75 K CB 2.732 35.198 32.500 -0.057 0.000 1.390 75 K HN 0.818 nan 8.250 nan 0.000 0.428 76 W N 1.318 122.581 121.300 -0.062 0.000 2.962 76 W HA 0.740 5.400 4.660 0.000 0.000 0.341 76 W C -1.442 175.047 176.519 -0.049 0.000 1.155 76 W CA -0.619 56.589 57.345 -0.229 0.000 1.165 76 W CB 1.630 30.615 29.460 -0.791 0.000 1.435 76 W HN 0.687 nan 8.180 nan 0.000 0.546 77 E N 0.668 121.115 120.200 0.410 0.000 2.352 77 E HA 0.573 4.923 4.350 0.000 0.000 0.280 77 E C -0.771 176.055 176.600 0.376 0.000 0.930 77 E CA -0.484 56.078 56.400 0.270 0.000 0.765 77 E CB 2.430 32.223 29.700 0.155 0.000 1.219 77 E HN 0.887 nan 8.360 nan 0.000 0.434 78 G N 2.089 111.079 108.800 0.317 0.000 2.430 78 G HA2 0.271 4.232 3.960 0.000 0.000 0.300 78 G HA3 0.271 4.232 3.960 0.000 0.000 0.300 78 G C -1.552 173.472 174.900 0.207 0.000 1.330 78 G CA -0.796 44.465 45.100 0.268 0.000 0.813 78 G HN 0.425 nan 8.290 nan 0.000 0.487 79 E N 0.167 120.469 120.200 0.170 0.000 2.156 79 E HA 0.477 4.827 4.350 0.000 0.000 0.279 79 E C -0.075 176.631 176.600 0.177 0.000 0.965 79 E CA -0.482 56.008 56.400 0.149 0.000 0.789 79 E CB 2.142 31.916 29.700 0.122 0.000 1.098 79 E HN 0.333 nan 8.360 nan 0.000 0.397 80 L N 2.375 123.695 121.223 0.161 0.000 2.439 80 L HA 0.528 4.868 4.340 0.000 0.000 0.269 80 L C 0.792 177.765 176.870 0.172 0.000 1.179 80 L CA 0.084 55.021 54.840 0.161 0.000 0.828 80 L CB 0.571 42.706 42.059 0.127 0.000 1.106 80 L HN 0.700 nan 8.230 nan 0.000 0.467 81 G N 0.583 109.496 108.800 0.188 0.000 2.548 81 G HA2 0.621 4.581 3.960 0.000 0.000 0.301 81 G HA3 0.621 4.581 3.960 0.000 0.000 0.301 81 G C -1.269 173.731 174.900 0.167 0.000 1.349 81 G CA -0.109 45.098 45.100 0.178 0.000 0.792 81 G HN 0.596 nan 8.290 nan 0.000 0.481 82 T N -2.022 112.605 114.554 0.122 0.000 2.896 82 T HA 0.795 5.146 4.350 0.000 0.000 0.297 82 T C -1.679 173.145 174.700 0.208 0.000 1.108 82 T CA -0.717 61.471 62.100 0.148 0.000 1.004 82 T CB 2.956 71.871 68.868 0.079 0.000 1.159 82 T HN 0.682 nan 8.240 nan 0.000 0.499 83 D N -0.048 120.481 120.400 0.216 0.000 2.728 83 D HA 0.246 4.886 4.640 0.000 0.000 0.249 83 D C -0.866 175.543 176.300 0.182 0.000 1.225 83 D CA -0.603 53.536 54.000 0.231 0.000 0.748 83 D CB 1.836 42.842 40.800 0.343 0.000 1.326 83 D HN 0.683 nan 8.370 nan 0.000 0.426 84 L N 1.186 122.501 121.223 0.154 0.000 2.453 84 L HA 0.372 4.713 4.340 0.000 0.000 0.272 84 L C 0.150 177.103 176.870 0.139 0.000 1.182 84 L CA -0.253 54.662 54.840 0.124 0.000 0.858 84 L CB 0.692 42.808 42.059 0.095 0.000 1.120 84 L HN 0.072 nan 8.230 nan 0.000 0.474 85 V N 2.069 122.075 119.914 0.153 0.000 2.914 85 V HA 0.681 4.801 4.120 0.000 0.000 0.314 85 V C -0.194 175.981 176.094 0.135 0.000 1.084 85 V CA -0.387 62.013 62.300 0.167 0.000 0.963 85 V CB 2.319 34.309 31.823 0.278 0.000 1.025 85 V HN 0.994 nan 8.190 nan 0.000 0.432 86 S N 2.698 118.451 115.700 0.088 0.000 2.625 86 S HA 0.767 5.238 4.470 0.000 0.000 0.271 86 S C -1.153 173.465 174.600 0.030 0.000 1.161 86 S CA -0.798 57.442 58.200 0.068 0.000 0.820 86 S CB 1.975 65.201 63.200 0.043 0.000 1.137 86 S HN 0.489 nan 8.310 nan 0.000 0.470 87 I N 1.550 122.137 120.570 0.029 0.000 2.563 87 I HA 0.312 4.482 4.170 0.000 0.000 0.276 87 I C -2.195 173.925 176.117 0.005 0.000 1.074 87 I CA -2.305 59.005 61.300 0.016 0.000 1.124 87 I CB 1.808 39.824 38.000 0.027 0.000 1.225 87 I HN 0.392 nan 8.210 nan 0.000 0.482 88 P HA -0.219 nan 4.420 nan 0.000 0.219 88 P C 0.473 177.572 177.300 -0.334 0.000 1.161 88 P CA 1.724 64.709 63.100 -0.191 0.000 0.909 88 P CB -0.018 31.551 31.700 -0.218 0.000 0.793 89 H N -1.078 118.021 119.070 0.048 0.000 2.498 89 H HA 0.523 5.079 4.556 0.000 0.000 0.239 89 H C 0.975 176.341 175.328 0.063 0.000 1.586 89 H CA -0.018 56.064 56.048 0.056 0.000 1.164 89 H CB -0.262 29.533 29.762 0.056 0.000 1.597 89 H HN 0.144 nan 8.280 nan 0.000 0.516 90 G N 1.150 110.012 108.800 0.104 0.000 3.021 90 G HA2 0.314 4.275 3.960 0.000 0.000 0.290 90 G HA3 0.314 4.275 3.960 0.000 0.000 0.290 90 G C -2.726 172.231 174.900 0.095 0.000 1.291 90 G CA -1.378 43.785 45.100 0.105 0.000 0.834 90 G HN -0.040 nan 8.290 nan 0.000 0.564 91 P HA 0.059 nan 4.420 nan 0.000 0.268 91 P C -0.434 176.897 177.300 0.051 0.000 1.204 91 P CA -0.201 62.950 63.100 0.085 0.000 0.768 91 P CB 0.617 32.359 31.700 0.071 0.000 0.842 92 N N 2.578 121.304 118.700 0.043 0.000 2.744 92 N HA 0.160 4.900 4.740 0.000 0.000 0.290 92 N C -0.612 174.908 175.510 0.017 0.000 1.206 92 N CA -0.116 52.947 53.050 0.022 0.000 1.119 92 N CB -0.280 38.216 38.487 0.015 0.000 1.449 92 N HN 0.207 nan 8.380 nan 0.000 0.514 93 V N -0.798 119.126 119.914 0.016 0.000 2.969 93 V HA 0.505 4.625 4.120 0.000 0.000 0.304 93 V C -0.443 175.659 176.094 0.014 0.000 1.192 93 V CA -0.883 61.423 62.300 0.009 0.000 0.962 93 V CB 1.599 33.419 31.823 -0.004 0.000 1.045 93 V HN 0.087 nan 8.190 nan 0.000 0.428 94 T N 3.563 118.124 114.554 0.012 0.000 2.807 94 T HA 0.795 5.146 4.350 0.000 0.000 0.279 94 T C -0.313 174.392 174.700 0.008 0.000 0.993 94 T CA -0.374 61.741 62.100 0.024 0.000 0.970 94 T CB 1.425 70.312 68.868 0.031 0.000 0.950 94 T HN 1.691 nan 8.240 nan 0.000 0.441 95 V N 1.349 121.270 119.914 0.011 0.000 2.841 95 V HA 0.712 4.832 4.120 0.000 0.000 0.310 95 V C -0.321 175.787 176.094 0.022 0.000 1.090 95 V CA -1.500 60.783 62.300 -0.028 0.000 0.930 95 V CB 1.874 33.608 31.823 -0.148 0.000 1.014 95 V HN 0.867 nan 8.190 nan 0.000 0.425 96 R N 2.637 123.147 120.500 0.017 0.000 2.490 96 R HA 0.784 5.124 4.340 0.000 0.000 0.280 96 R C -0.203 176.129 176.300 0.052 0.000 1.077 96 R CA 0.610 56.744 56.100 0.056 0.000 1.065 96 R CB 1.065 31.390 30.300 0.041 0.000 1.003 96 R HN 1.404 nan 8.270 nan 0.000 0.470 97 A N 3.475 126.375 122.820 0.133 0.000 2.609 97 A HA 0.352 4.673 4.320 0.000 0.000 0.291 97 A C -1.421 176.298 177.584 0.225 0.000 1.096 97 A CA -1.075 51.069 52.037 0.177 0.000 0.684 97 A CB 1.402 20.591 19.000 0.316 0.000 1.282 97 A HN 0.792 nan 8.150 nan 0.000 0.412 98 N N 0.949 119.783 118.700 0.224 0.000 2.452 98 N HA 0.316 5.056 4.740 0.000 0.000 0.266 98 N C -0.814 174.864 175.510 0.279 0.000 1.209 98 N CA 0.663 53.843 53.050 0.218 0.000 0.929 98 N CB 0.350 38.947 38.487 0.184 0.000 1.063 98 N HN 0.512 nan 8.380 nan 0.000 0.472 99 I N 1.002 121.685 120.570 0.188 0.000 2.436 99 I HA 0.333 4.503 4.170 0.000 0.000 0.289 99 I C 0.005 176.150 176.117 0.047 0.000 1.010 99 I CA -1.112 60.196 61.300 0.014 0.000 1.098 99 I CB 1.816 39.771 38.000 -0.075 0.000 1.266 99 I HN 0.344 nan 8.210 nan 0.000 0.434 100 A N 5.351 128.150 122.820 -0.035 0.000 2.316 100 A HA 0.702 5.022 4.320 0.000 0.000 0.311 100 A C 0.311 177.888 177.584 -0.010 0.000 1.339 100 A CA -0.442 51.633 52.037 0.064 0.000 0.960 100 A CB 0.305 19.413 19.000 0.180 0.000 1.152 100 A HN 0.809 nan 8.150 nan 0.000 0.547 101 A N 4.301 127.188 122.820 0.113 0.000 2.376 101 A HA 0.523 4.844 4.320 0.000 0.000 0.298 101 A C 0.231 177.871 177.584 0.093 0.000 1.271 101 A CA -0.266 51.846 52.037 0.124 0.000 0.926 101 A CB -0.427 18.664 19.000 0.151 0.000 1.141 101 A HN 0.768 nan 8.150 nan 0.000 0.539 102 I N 2.993 123.589 120.570 0.043 0.000 2.588 102 I HA 0.144 4.314 4.170 0.000 0.000 0.283 102 I C 1.525 177.699 176.117 0.094 0.000 1.119 102 I CA 0.510 61.858 61.300 0.080 0.000 1.419 102 I CB 1.295 39.306 38.000 0.018 0.000 1.394 102 I HN 0.865 nan 8.210 nan 0.000 0.562 103 T N 0.570 115.193 114.554 0.116 0.000 3.010 103 T HA 0.241 4.592 4.350 0.000 0.000 0.252 103 T C 0.438 175.184 174.700 0.077 0.000 0.963 103 T CA -0.304 61.834 62.100 0.063 0.000 0.952 103 T CB 0.325 69.218 68.868 0.042 0.000 1.182 103 T HN 0.528 nan 8.240 nan 0.000 0.495 104 E N 1.266 121.534 120.200 0.113 0.000 2.199 104 E HA 0.724 5.074 4.350 0.000 0.000 0.269 104 E C -1.271 175.415 176.600 0.144 0.000 0.899 104 E CA -0.642 55.825 56.400 0.112 0.000 0.772 104 E CB 2.227 31.975 29.700 0.079 0.000 1.155 104 E HN 0.123 nan 8.360 nan 0.000 0.408 105 S N 1.146 116.933 115.700 0.144 0.000 2.599 105 S HA 0.490 4.960 4.470 0.000 0.000 0.294 105 S C -1.418 173.288 174.600 0.178 0.000 1.094 105 S CA -0.743 57.536 58.200 0.132 0.000 0.931 105 S CB 1.661 64.875 63.200 0.023 0.000 1.093 105 S HN 0.612 nan 8.310 nan 0.000 0.488 106 D N 0.906 121.429 120.400 0.204 0.000 2.591 106 D HA 0.241 4.882 4.640 0.000 0.000 0.222 106 D C -1.418 175.033 176.300 0.252 0.000 1.360 106 D CA -0.382 53.739 54.000 0.201 0.000 0.967 106 D CB 0.219 41.087 40.800 0.113 0.000 1.456 106 D HN 0.464 nan 8.370 nan 0.000 0.588 107 K N 2.686 123.265 120.400 0.299 0.000 3.451 107 K HA -0.235 4.085 4.320 0.000 0.000 0.273 107 K C -0.559 176.295 176.600 0.423 0.000 0.944 107 K CA 0.733 57.209 56.287 0.316 0.000 0.734 107 K CB -0.994 31.641 32.500 0.225 0.000 1.437 107 K HN 0.497 nan 8.250 nan 0.000 0.454 108 F N -0.259 119.815 119.950 0.205 0.000 2.212 108 F HA 0.299 4.826 4.527 0.000 0.000 0.262 108 F C 0.052 175.861 175.800 0.015 0.000 0.906 108 F CA -0.304 57.768 58.000 0.120 0.000 1.127 108 F CB 0.568 39.555 39.000 -0.021 0.000 1.178 108 F HN -0.017 nan 8.300 nan 0.000 0.779 109 F N 3.283 123.253 119.950 0.033 0.000 2.495 109 F HA 0.335 4.862 4.527 0.000 0.000 0.365 109 F C 0.043 175.774 175.800 -0.115 0.000 1.090 109 F CA -0.214 57.632 58.000 -0.257 0.000 1.235 109 F CB 0.374 39.305 39.000 -0.116 0.000 1.119 109 F HN -0.226 nan 8.300 nan 0.000 0.562 110 I N 3.183 123.587 120.570 -0.276 0.000 2.392 110 I HA 0.132 4.302 4.170 0.000 0.000 0.295 110 I C 0.304 176.192 176.117 -0.382 0.000 0.985 110 I CA -0.651 60.481 61.300 -0.280 0.000 1.221 110 I CB 1.110 38.977 38.000 -0.222 0.000 1.366 110 I HN 0.598 nan 8.210 nan 0.000 0.467 111 N N 4.234 122.560 118.700 -0.623 0.000 2.454 111 N HA 0.011 4.751 4.740 0.000 0.000 0.260 111 N C 0.899 176.246 175.510 -0.273 0.000 1.218 111 N CA 0.804 53.501 53.050 -0.589 0.000 0.904 111 N CB 0.603 38.589 38.487 -0.834 0.000 1.065 111 N HN 0.992 nan 8.380 nan 0.000 0.462 112 G N 2.113 110.825 108.800 -0.148 0.000 2.249 112 G HA2 -0.304 3.656 3.960 0.000 0.000 0.273 112 G HA3 -0.304 3.656 3.960 0.000 0.000 0.273 112 G C 0.803 175.632 174.900 -0.118 0.000 1.036 112 G CA 0.775 45.817 45.100 -0.096 0.000 0.824 112 G HN 0.765 nan 8.290 nan 0.000 0.504 113 S N -1.066 114.509 115.700 -0.208 0.000 2.470 113 S HA 0.111 4.582 4.470 0.000 0.000 0.222 113 S C 1.356 175.844 174.600 -0.186 0.000 1.024 113 S CA 1.118 59.171 58.200 -0.245 0.000 0.931 113 S CB -0.017 62.823 63.200 -0.599 0.000 0.791 113 S HN 1.317 nan 8.310 nan 0.000 0.513 114 N N 0.640 119.197 118.700 -0.238 0.000 2.909 114 N HA -0.117 4.623 4.740 0.000 0.000 0.242 114 N C -0.399 174.895 175.510 -0.359 0.000 0.975 114 N CA 1.464 54.369 53.050 -0.242 0.000 0.921 114 N CB -1.721 36.666 38.487 -0.166 0.000 1.112 114 N HN 0.889 nan 8.380 nan 0.000 0.581 115 W N -0.323 120.834 121.300 -0.238 0.000 2.551 115 W HA 0.663 5.323 4.660 0.000 0.000 0.330 115 W C 0.252 176.738 176.519 -0.056 0.000 1.063 115 W CA -0.609 56.618 57.345 -0.195 0.000 1.222 115 W CB 0.652 30.076 29.460 -0.059 0.000 1.349 115 W HN -0.072 nan 8.180 nan 0.000 0.536 116 E N 1.826 122.193 120.200 0.279 0.000 2.511 116 E HA 0.323 4.673 4.350 0.000 0.000 0.209 116 E C 0.696 177.540 176.600 0.407 0.000 0.986 116 E CA 0.214 56.699 56.400 0.143 0.000 0.974 116 E CB 1.318 31.030 29.700 0.020 0.000 1.030 116 E HN 0.672 nan 8.360 nan 0.000 0.490 117 G N -0.130 108.986 108.800 0.526 0.000 2.548 117 G HA2 0.567 4.527 3.960 0.000 0.000 0.301 117 G HA3 0.567 4.527 3.960 0.000 0.000 0.301 117 G C -1.786 173.216 174.900 0.169 0.000 1.349 117 G CA -0.705 44.602 45.100 0.343 0.000 0.792 117 G HN 0.049 nan 8.290 nan 0.000 0.481 118 I N -0.480 120.115 120.570 0.043 0.000 2.686 118 I HA 0.676 4.847 4.170 0.000 0.000 0.295 118 I C -1.583 174.589 176.117 0.093 0.000 1.114 118 I CA -1.254 60.011 61.300 -0.057 0.000 1.038 118 I CB 2.235 40.190 38.000 -0.075 0.000 1.238 118 I HN 0.475 nan 8.210 nan 0.000 0.420 119 L N 7.701 128.925 121.223 0.001 0.000 2.387 119 L HA 0.614 4.954 4.340 0.000 0.000 0.259 119 L C -0.047 176.779 176.870 -0.073 0.000 1.050 119 L CA -0.087 54.738 54.840 -0.026 0.000 0.922 119 L CB 0.864 42.772 42.059 -0.251 0.000 1.280 119 L HN 0.617 nan 8.230 nan 0.000 0.449 120 G N 4.428 113.239 108.800 0.020 0.000 2.335 120 G HA2 0.333 4.293 3.960 0.000 0.000 0.268 120 G HA3 0.333 4.293 3.960 0.000 0.000 0.268 120 G C 0.269 175.152 174.900 -0.028 0.000 1.228 120 G CA -0.302 44.801 45.100 0.004 0.000 0.968 120 G HN 0.677 nan 8.290 nan 0.000 0.459 121 L N 2.091 123.256 121.223 -0.097 0.000 2.872 121 L HA 0.371 4.711 4.340 0.000 0.000 0.245 121 L C 1.379 178.228 176.870 -0.036 0.000 1.211 121 L CA -0.192 54.553 54.840 -0.159 0.000 1.013 121 L CB -0.076 41.673 42.059 -0.516 0.000 1.326 121 L HN 0.621 nan 8.230 nan 0.000 0.525 122 A N -1.405 121.350 122.820 -0.108 0.000 2.889 122 A HA 0.680 5.000 4.320 0.000 0.000 0.235 122 A C -1.127 176.223 177.584 -0.391 0.000 1.307 122 A CA -0.346 51.431 52.037 -0.434 0.000 0.917 122 A CB 0.355 19.152 19.000 -0.339 0.000 1.546 122 A HN 0.071 nan 8.150 nan 0.000 0.472 123 Y N -1.249 118.939 120.300 -0.187 0.000 2.403 123 Y HA 0.458 5.009 4.550 0.000 0.000 0.323 123 Y C 1.651 177.535 175.900 -0.027 0.000 1.226 123 Y CA 0.137 58.194 58.100 -0.071 0.000 1.235 123 Y CB 1.260 39.683 38.460 -0.061 0.000 1.248 123 Y HN 0.714 nan 8.280 nan 0.000 0.489 124 A N 0.747 123.685 122.820 0.196 0.000 1.971 124 A HA -0.276 4.044 4.320 0.000 0.000 0.222 124 A C 2.111 179.748 177.584 0.088 0.000 1.182 124 A CA 2.109 54.217 52.037 0.118 0.000 0.649 124 A CB -0.582 18.483 19.000 0.109 0.000 0.818 124 A HN 0.912 nan 8.150 nan 0.000 0.458 125 E N -0.082 120.177 120.200 0.099 0.000 2.136 125 E HA -0.242 4.108 4.350 0.000 0.000 0.208 125 E C 1.659 178.293 176.600 0.057 0.000 1.035 125 E CA 1.987 58.427 56.400 0.066 0.000 0.838 125 E CB -0.309 29.440 29.700 0.082 0.000 0.748 125 E HN 0.896 nan 8.360 nan 0.000 0.459 126 I N -2.478 118.114 120.570 0.037 0.000 3.891 126 I HA 0.363 4.533 4.170 0.000 0.000 0.331 126 I C 0.580 176.691 176.117 -0.010 0.000 1.406 126 I CA -0.415 60.876 61.300 -0.016 0.000 1.139 126 I CB 0.360 38.238 38.000 -0.203 0.000 1.056 126 I HN -0.200 nan 8.210 nan 0.000 0.399 127 A N 1.941 124.776 122.820 0.023 0.000 2.425 127 A HA 0.553 4.873 4.320 0.000 0.000 0.249 127 A C 0.122 177.726 177.584 0.033 0.000 1.084 127 A CA -0.260 51.804 52.037 0.045 0.000 0.781 127 A CB 0.360 19.401 19.000 0.068 0.000 1.019 127 A HN 0.355 nan 8.150 nan 0.000 0.490 128 R N 2.317 122.837 120.500 0.033 0.000 2.540 128 R HA 0.387 4.728 4.340 0.000 0.000 0.287 128 R C -1.998 174.323 176.300 0.034 0.000 0.980 128 R CA -2.511 53.588 56.100 -0.002 0.000 0.966 128 R CB 0.702 30.951 30.300 -0.085 0.000 1.106 128 R HN 0.520 nan 8.270 nan 0.000 0.480 129 P HA -0.105 nan 4.420 nan 0.000 0.217 129 P C -0.425 176.879 177.300 0.008 0.000 1.151 129 P CA 1.188 64.289 63.100 0.002 0.000 0.828 129 P CB 0.361 32.072 31.700 0.018 0.000 0.788 130 D N -2.086 118.328 120.400 0.023 0.000 2.610 130 D HA 0.101 4.742 4.640 0.000 0.000 0.271 130 D C 0.112 176.431 176.300 0.033 0.000 1.174 130 D CA -0.702 53.311 54.000 0.022 0.000 0.949 130 D CB -0.154 40.657 40.800 0.018 0.000 1.430 130 D HN -0.262 nan 8.370 nan 0.000 0.467 131 D N -0.825 119.592 120.400 0.029 0.000 2.392 131 D HA -0.124 4.516 4.640 0.000 0.000 0.228 131 D C 0.931 177.256 176.300 0.042 0.000 1.003 131 D CA 0.791 54.814 54.000 0.037 0.000 0.917 131 D CB -0.479 40.338 40.800 0.028 0.000 0.890 131 D HN 0.278 nan 8.370 nan 0.000 0.532 132 S N -1.002 114.721 115.700 0.038 0.000 2.556 132 S HA 0.117 4.587 4.470 0.000 0.000 0.216 132 S C 0.580 175.210 174.600 0.049 0.000 0.970 132 S CA -0.772 57.451 58.200 0.039 0.000 0.912 132 S CB -0.314 62.903 63.200 0.029 0.000 0.790 132 S HN 0.169 nan 8.310 nan 0.000 0.504 133 L N 3.181 124.440 121.223 0.060 0.000 2.312 133 L HA 0.417 4.757 4.340 0.000 0.000 0.287 133 L C 0.115 177.039 176.870 0.090 0.000 1.091 133 L CA -0.200 54.687 54.840 0.077 0.000 0.846 133 L CB 0.492 42.605 42.059 0.089 0.000 1.219 133 L HN 0.263 nan 8.230 nan 0.000 0.439 134 E N 6.655 126.906 120.200 0.085 0.000 2.415 134 E HA 0.133 4.484 4.350 0.000 0.000 0.260 134 E C -2.173 174.495 176.600 0.114 0.000 1.016 134 E CA -1.502 54.950 56.400 0.086 0.000 0.924 134 E CB 0.600 30.337 29.700 0.061 0.000 0.961 134 E HN 0.406 nan 8.360 nan 0.000 0.459 135 P HA -0.027 nan 4.420 nan 0.000 0.272 135 P C -0.023 177.380 177.300 0.171 0.000 1.223 135 P CA -0.136 63.059 63.100 0.160 0.000 0.784 135 P CB 0.416 32.193 31.700 0.129 0.000 0.923 136 F N 2.212 122.198 119.950 0.059 0.000 2.087 136 F HA -0.268 4.259 4.527 0.000 0.000 0.299 136 F C 1.977 177.765 175.800 -0.020 0.000 1.100 136 F CA 1.594 59.583 58.000 -0.017 0.000 1.226 136 F CB -0.689 38.210 39.000 -0.169 0.000 0.983 136 F HN 0.201 nan 8.300 nan 0.000 0.479 137 F N 1.394 121.336 119.950 -0.013 0.000 2.171 137 F HA -0.196 4.331 4.527 0.001 0.000 0.300 137 F C 2.001 177.717 175.800 -0.141 0.000 1.090 137 F CA 2.188 60.124 58.000 -0.107 0.000 1.293 137 F CB -0.688 38.311 39.000 -0.001 0.000 1.013 137 F HN 0.015 nan 8.300 nan 0.000 0.486 138 D N -0.760 119.679 120.400 0.066 0.000 2.092 138 D HA -0.188 4.453 4.640 0.000 0.000 0.193 138 D C 2.470 178.691 176.300 -0.132 0.000 0.994 138 D CA 1.780 55.787 54.000 0.011 0.000 0.828 138 D CB -0.544 40.298 40.800 0.070 0.000 0.963 138 D HN 0.136 nan 8.370 nan 0.000 0.450 139 S N 0.060 115.650 115.700 -0.183 0.000 2.359 139 S HA -0.184 4.286 4.470 0.000 0.000 0.223 139 S C 1.806 176.192 174.600 -0.356 0.000 1.039 139 S CA 0.804 58.863 58.200 -0.235 0.000 1.042 139 S CB -0.482 62.576 63.200 -0.236 0.000 0.915 139 S HN 0.218 nan 8.310 nan 0.000 0.439 140 L N 2.030 122.883 121.223 -0.618 0.000 1.971 140 L HA -0.124 4.217 4.340 0.000 0.000 0.215 140 L C 2.210 178.819 176.870 -0.435 0.000 1.072 140 L CA 1.841 56.296 54.840 -0.642 0.000 0.758 140 L CB -0.963 40.527 42.059 -0.947 0.000 0.889 140 L HN 0.177 nan 8.230 nan 0.000 0.433 141 V N -0.204 119.441 119.914 -0.448 0.000 2.287 141 V HA -0.323 3.798 4.120 0.000 0.000 0.248 141 V C 2.602 178.594 176.094 -0.170 0.000 1.053 141 V CA 2.349 64.487 62.300 -0.271 0.000 1.027 141 V CB -0.769 30.952 31.823 -0.169 0.000 0.646 141 V HN 0.488 nan 8.190 nan 0.000 0.447 142 K N -0.407 119.904 120.400 -0.148 0.000 2.283 142 K HA -0.118 4.203 4.320 0.000 0.000 0.202 142 K C 1.978 178.514 176.600 -0.108 0.000 1.048 142 K CA 1.030 57.254 56.287 -0.106 0.000 0.948 142 K CB -0.099 32.356 32.500 -0.074 0.000 0.742 142 K HN 0.565 nan 8.250 nan 0.000 0.458 143 Q N 0.163 119.887 119.800 -0.126 0.000 2.319 143 Q HA 0.012 4.353 4.340 0.000 0.000 0.202 143 Q C 0.488 176.447 176.000 -0.068 0.000 0.896 143 Q CA 0.453 56.200 55.803 -0.093 0.000 0.942 143 Q CB 0.857 29.535 28.738 -0.100 0.000 1.083 143 Q HN 0.297 nan 8.270 nan 0.000 0.510 144 T N -4.384 110.121 114.554 -0.082 0.000 2.669 144 T HA 0.241 4.591 4.350 0.000 0.000 0.283 144 T C 0.198 174.886 174.700 -0.020 0.000 1.019 144 T CA -0.767 61.331 62.100 -0.004 0.000 1.039 144 T CB 0.925 69.779 68.868 -0.022 0.000 1.374 144 T HN 0.071 nan 8.240 nan 0.000 0.523 145 H N -0.706 118.344 119.070 -0.033 0.000 2.520 145 H HA 0.364 4.920 4.556 0.000 0.000 0.284 145 H C 0.066 175.391 175.328 -0.004 0.000 1.037 145 H CA -0.140 55.900 56.048 -0.013 0.000 1.168 145 H CB 0.460 30.223 29.762 0.001 0.000 1.497 145 H HN 0.216 nan 8.280 nan 0.000 0.547 146 V N 4.094 124.042 119.914 0.056 0.000 2.450 146 V HA 0.019 4.139 4.120 0.000 0.000 0.281 146 V C -1.714 174.396 176.094 0.028 0.000 1.019 146 V CA -1.103 61.217 62.300 0.034 0.000 1.062 146 V CB 0.598 32.393 31.823 -0.047 0.000 0.979 146 V HN 0.158 nan 8.190 nan 0.000 0.477 147 P HA -0.055 nan 4.420 nan 0.000 0.269 147 P C -0.002 177.386 177.300 0.147 0.000 1.205 147 P CA 0.053 63.212 63.100 0.098 0.000 0.780 147 P CB 0.297 32.065 31.700 0.113 0.000 0.858 148 N N 2.171 120.968 118.700 0.162 0.000 3.124 148 N HA 0.270 5.010 4.740 0.000 0.000 0.284 148 N C -1.192 174.490 175.510 0.287 0.000 1.209 148 N CA 0.232 53.451 53.050 0.281 0.000 1.149 148 N CB -1.189 37.421 38.487 0.206 0.000 1.434 148 N HN 0.272 nan 8.380 nan 0.000 0.529 149 L N 2.737 124.190 121.223 0.384 0.000 2.705 149 L HA 0.481 4.821 4.340 0.000 0.000 0.260 149 L C -1.746 175.265 176.870 0.236 0.000 0.921 149 L CA -0.841 54.085 54.840 0.144 0.000 0.948 149 L CB 0.906 43.002 42.059 0.063 0.000 1.427 149 L HN 0.180 nan 8.230 nan 0.000 0.432 150 F N 1.978 121.865 119.950 -0.106 0.000 2.613 150 F HA 0.948 5.475 4.527 0.000 0.000 0.314 150 F C -0.799 174.917 175.800 -0.140 0.000 1.075 150 F CA -0.614 57.306 58.000 -0.133 0.000 0.945 150 F CB 1.908 40.753 39.000 -0.259 0.000 1.310 150 F HN 0.391 nan 8.300 nan 0.000 0.467 151 S N 2.106 117.823 115.700 0.027 0.000 2.570 151 S HA 0.843 5.314 4.470 0.000 0.000 0.286 151 S C -1.460 173.180 174.600 0.067 0.000 1.099 151 S CA -0.866 57.235 58.200 -0.166 0.000 0.913 151 S CB 1.965 64.843 63.200 -0.538 0.000 1.085 151 S HN 0.849 nan 8.310 nan 0.000 0.480 152 L N 1.823 123.059 121.223 0.022 0.000 2.406 152 L HA 0.488 4.828 4.340 0.000 0.000 0.270 152 L C -0.465 176.505 176.870 0.166 0.000 0.982 152 L CA -0.327 54.581 54.840 0.114 0.000 0.843 152 L CB 1.944 44.060 42.059 0.095 0.000 1.225 152 L HN 0.779 nan 8.230 nan 0.000 0.412 153 Q N 4.981 124.908 119.800 0.212 0.000 2.331 153 Q HA 0.539 4.879 4.340 0.000 0.000 0.257 153 Q C -1.568 174.387 176.000 -0.075 0.000 0.957 153 Q CA -0.522 55.355 55.803 0.124 0.000 0.923 153 Q CB 1.128 29.918 28.738 0.088 0.000 1.212 153 Q HN 0.603 nan 8.270 nan 0.000 0.443 154 L N 4.140 125.260 121.223 -0.172 0.000 2.305 154 L HA 0.521 4.861 4.340 0.000 0.000 0.284 154 L C -0.829 175.934 176.870 -0.178 0.000 1.013 154 L CA -0.989 53.578 54.840 -0.454 0.000 0.819 154 L CB 1.548 43.141 42.059 -0.777 0.000 1.227 154 L HN 0.689 nan 8.230 nan 0.000 0.417 155 c N 2.609 121.190 118.600 -0.032 0.000 2.303 155 c HA 0.618 5.188 4.570 0.000 0.000 0.326 155 c C 1.355 175.552 174.090 0.179 0.000 1.285 155 c CA -0.775 55.598 56.329 0.074 0.000 1.675 155 c CB 0.494 43.037 42.510 0.055 0.000 2.289 155 c HN 0.996 nan 8.230 nan 0.000 0.512 156 G N 2.051 110.923 108.800 0.120 0.000 2.393 156 G HA2 0.561 4.521 3.960 0.000 0.000 0.268 156 G HA3 0.561 4.521 3.960 0.000 0.000 0.268 156 G C -0.107 174.834 174.900 0.069 0.000 1.472 156 G CA 0.572 45.740 45.100 0.112 0.000 1.059 156 G HN 1.256 nan 8.290 nan 0.000 0.555 172 G N -1.305 107.534 108.800 0.065 0.000 2.317 172 G HA2 0.621 4.581 3.960 0.000 0.000 0.293 172 G HA3 0.621 4.581 3.960 0.000 0.000 0.293 172 G C -1.107 173.789 174.900 -0.008 0.000 1.287 172 G CA 0.318 45.416 45.100 -0.003 0.000 0.850 172 G HN 1.423 nan 8.290 nan 0.000 0.515 173 S N -0.380 115.317 115.700 -0.005 0.000 2.513 173 S HA 0.704 5.174 4.470 0.000 0.000 0.299 173 S C -0.341 174.288 174.600 0.049 0.000 1.087 173 S CA -0.484 57.735 58.200 0.031 0.000 1.012 173 S CB 1.699 64.929 63.200 0.050 0.000 1.044 173 S HN 0.821 nan 8.310 nan 0.000 0.485 174 M N 4.234 123.865 119.600 0.052 0.000 2.125 174 M HA 0.514 4.995 4.480 0.000 0.000 0.321 174 M C -1.801 174.552 176.300 0.087 0.000 0.983 174 M CA -0.629 54.709 55.300 0.064 0.000 0.934 174 M CB 0.395 32.997 32.600 0.004 0.000 1.542 174 M HN 0.421 nan 8.290 nan 0.000 0.424 175 I N 7.106 127.736 120.570 0.100 0.000 2.306 175 I HA 0.303 4.473 4.170 0.000 0.000 0.288 175 I C -0.304 175.835 176.117 0.037 0.000 1.036 175 I CA -0.534 60.777 61.300 0.018 0.000 1.221 175 I CB 0.345 38.291 38.000 -0.090 0.000 1.385 175 I HN 0.756 nan 8.210 nan 0.000 0.472 176 I N 5.372 125.992 120.570 0.085 0.000 2.396 176 I HA 0.367 4.538 4.170 0.000 0.000 0.289 176 I C 1.250 177.423 176.117 0.093 0.000 1.056 176 I CA 0.371 61.789 61.300 0.195 0.000 1.365 176 I CB 0.896 39.026 38.000 0.216 0.000 1.407 176 I HN 0.874 nan 8.210 nan 0.000 0.509 177 G N 3.965 112.857 108.800 0.152 0.000 2.157 177 G HA2 -0.071 3.889 3.960 0.000 0.000 0.239 177 G HA3 -0.071 3.889 3.960 0.000 0.000 0.239 177 G C 0.183 175.068 174.900 -0.024 0.000 0.982 177 G CA -0.284 44.879 45.100 0.105 0.000 0.650 177 G HN 1.192 nan 8.290 nan 0.000 0.527 178 G N -1.107 107.544 108.800 -0.248 0.000 2.579 178 G HA2 0.609 4.570 3.960 0.000 0.000 0.292 178 G HA3 0.609 4.570 3.960 0.000 0.000 0.292 178 G C -1.197 173.478 174.900 -0.375 0.000 1.484 178 G CA -0.688 44.134 45.100 -0.464 0.000 0.813 178 G HN 0.695 nan 8.290 nan 0.000 0.515 179 I N 1.578 122.096 120.570 -0.085 0.000 2.321 179 I HA 0.240 4.410 4.170 0.000 0.000 0.291 179 I C -0.466 175.844 176.117 0.321 0.000 0.998 179 I CA -0.471 60.896 61.300 0.112 0.000 1.227 179 I CB 1.752 39.815 38.000 0.105 0.000 1.368 179 I HN 0.347 nan 8.210 nan 0.000 0.466 180 D N 5.871 126.517 120.400 0.410 0.000 2.428 180 D HA 0.004 4.645 4.640 0.000 0.000 0.221 180 D C 1.194 177.709 176.300 0.358 0.000 1.123 180 D CA -0.111 54.132 54.000 0.406 0.000 0.869 180 D CB 0.593 41.572 40.800 0.298 0.000 1.032 180 D HN 0.509 nan 8.370 nan 0.000 0.506 181 H N 2.674 121.909 119.070 0.276 0.000 2.460 181 H HA -0.169 4.387 4.556 0.000 0.000 0.297 181 H C 1.828 177.001 175.328 -0.258 0.000 1.103 181 H CA 1.809 57.895 56.048 0.063 0.000 1.292 181 H CB 0.232 29.990 29.762 -0.008 0.000 1.376 181 H HN 0.450 nan 8.280 nan 0.000 0.531 182 S N -0.375 115.349 115.700 0.040 0.000 2.481 182 S HA -0.028 4.442 4.470 0.000 0.000 0.231 182 S C 2.075 176.612 174.600 -0.105 0.000 0.996 182 S CA 0.422 58.580 58.200 -0.069 0.000 0.942 182 S CB -0.460 62.720 63.200 -0.033 0.000 0.768 182 S HN 0.407 nan 8.310 nan 0.000 0.520 183 L N 0.776 121.913 121.223 -0.145 0.000 2.610 183 L HA 0.276 4.617 4.340 0.000 0.000 0.232 183 L C 0.272 177.078 176.870 -0.105 0.000 1.149 183 L CA -0.171 54.526 54.840 -0.238 0.000 0.872 183 L CB -0.637 41.067 42.059 -0.591 0.000 0.992 183 L HN 0.649 nan 8.230 nan 0.000 0.447 184 Y N -2.957 117.272 120.300 -0.119 0.000 2.641 184 Y HA 0.552 5.102 4.550 0.000 0.000 0.333 184 Y C -0.530 175.446 175.900 0.127 0.000 1.174 184 Y CA -1.609 56.502 58.100 0.019 0.000 1.057 184 Y CB 0.610 39.110 38.460 0.066 0.000 1.322 184 Y HN -0.083 nan 8.280 nan 0.000 0.457 185 T N -0.372 114.266 114.554 0.139 0.000 2.940 185 T HA 0.864 5.214 4.350 0.000 0.000 0.288 185 T C 0.501 175.361 174.700 0.267 0.000 1.045 185 T CA -0.217 61.933 62.100 0.084 0.000 1.018 185 T CB 1.121 70.023 68.868 0.058 0.000 1.151 185 T HN 2.502 nan 8.240 nan 0.000 0.529 186 G N 1.090 110.012 108.800 0.203 0.000 2.553 186 G HA2 -0.032 3.928 3.960 0.000 0.000 0.242 186 G HA3 -0.032 3.928 3.960 0.000 0.000 0.242 186 G C -0.251 174.816 174.900 0.278 0.000 1.277 186 G CA -0.220 45.014 45.100 0.223 0.000 0.910 186 G HN 1.288 nan 8.290 nan 0.000 0.576 187 S N -0.524 115.313 115.700 0.228 0.000 2.593 187 S HA 0.687 5.158 4.470 0.000 0.000 0.297 187 S C 0.330 174.930 174.600 -0.001 0.000 1.112 187 S CA -0.599 57.646 58.200 0.076 0.000 1.043 187 S CB 1.629 64.764 63.200 -0.108 0.000 1.054 187 S HN 0.656 nan 8.310 nan 0.000 0.516 188 L N 2.035 123.126 121.223 -0.219 0.000 2.349 188 L HA 0.345 4.685 4.340 0.000 0.000 0.275 188 L C -1.219 175.284 176.870 -0.611 0.000 1.115 188 L CA -0.117 54.455 54.840 -0.446 0.000 0.820 188 L CB 0.507 42.221 42.059 -0.576 0.000 1.135 188 L HN 0.666 nan 8.230 nan 0.000 0.445 189 W N 2.779 123.658 121.300 -0.702 0.000 2.656 189 W HA 0.436 5.096 4.660 0.000 0.000 0.327 189 W C -0.833 175.042 176.519 -1.073 0.000 1.041 189 W CA -0.284 56.538 57.345 -0.873 0.000 1.229 189 W CB 1.176 29.881 29.460 -1.258 0.000 1.397 189 W HN 0.194 nan 8.180 nan 0.000 0.479 190 Y N 1.402 121.498 120.300 -0.339 0.000 2.387 190 Y HA 0.553 5.103 4.550 0.000 0.000 0.336 190 Y C 0.563 176.532 175.900 0.115 0.000 1.067 190 Y CA -0.757 57.259 58.100 -0.140 0.000 1.114 190 Y CB 2.168 40.556 38.460 -0.121 0.000 1.208 190 Y HN 0.144 nan 8.280 nan 0.000 0.458 191 T N 4.757 119.561 114.554 0.417 0.000 2.829 191 T HA 0.475 4.825 4.350 0.000 0.000 0.280 191 T C -2.842 172.013 174.700 0.258 0.000 0.999 191 T CA -2.615 59.743 62.100 0.430 0.000 0.983 191 T CB 0.949 70.097 68.868 0.467 0.000 0.968 191 T HN 0.236 nan 8.240 nan 0.000 0.446 192 P HA 0.193 nan 4.420 nan 0.000 0.266 192 P C -0.430 176.965 177.300 0.158 0.000 1.195 192 P CA -0.052 63.138 63.100 0.149 0.000 0.768 192 P CB 0.213 31.988 31.700 0.126 0.000 0.838 193 I N 3.569 124.232 120.570 0.155 0.000 2.436 193 I HA 0.066 4.237 4.170 0.000 0.000 0.289 193 I C 2.049 178.260 176.117 0.156 0.000 1.083 193 I CA 0.177 61.593 61.300 0.193 0.000 1.372 193 I CB 0.365 38.511 38.000 0.245 0.000 1.408 193 I HN 0.423 nan 8.210 nan 0.000 0.516 194 R N 6.030 126.636 120.500 0.177 0.000 2.070 194 R HA 0.013 4.354 4.340 0.000 0.000 0.233 194 R C 0.832 177.216 176.300 0.140 0.000 1.137 194 R CA 1.318 57.511 56.100 0.156 0.000 0.945 194 R CB 0.285 30.696 30.300 0.184 0.000 0.845 194 R HN 0.590 nan 8.270 nan 0.000 0.430 195 R N -0.246 120.375 120.500 0.203 0.000 2.740 195 R HA 0.148 4.488 4.340 0.000 0.000 0.273 195 R C -1.417 174.996 176.300 0.188 0.000 0.998 195 R CA -0.531 55.659 56.100 0.149 0.000 0.900 195 R CB 1.801 32.176 30.300 0.125 0.000 1.223 195 R HN 0.091 nan 8.270 nan 0.000 0.466 196 E N 3.994 124.158 120.200 -0.061 0.000 1.964 196 E HA 0.085 4.435 4.350 0.000 0.000 0.264 196 E C -0.230 176.327 176.600 -0.072 0.000 1.120 196 E CA -0.147 55.983 56.400 -0.450 0.000 1.061 196 E CB 0.310 29.359 29.700 -1.086 0.000 1.190 196 E HN 0.460 nan 8.360 nan 0.000 0.459 197 W N 1.171 122.426 121.300 -0.075 0.000 4.526 197 W HA 0.199 4.859 4.660 0.000 0.000 0.175 197 W C -0.082 176.388 176.519 -0.081 0.000 3.132 197 W CA -0.270 57.041 57.345 -0.057 0.000 1.746 197 W CB -0.722 28.671 29.460 -0.113 0.000 1.875 197 W HN 0.017 nan 8.180 nan 0.000 0.544 198 Y N 0.689 120.774 120.300 -0.359 0.000 2.260 198 Y HA 0.188 4.738 4.550 0.000 0.000 0.339 198 Y C 0.191 175.985 175.900 -0.176 0.000 1.317 198 Y CA -0.239 57.643 58.100 -0.364 0.000 1.514 198 Y CB -0.049 38.067 38.460 -0.573 0.000 1.382 198 Y HN -0.115 nan 8.280 nan 0.000 0.581 199 Y N 0.634 121.109 120.300 0.291 0.000 2.734 199 Y HA 0.045 4.595 4.550 0.000 0.000 0.353 199 Y C 0.617 176.639 175.900 0.203 0.000 1.244 199 Y CA -0.312 57.972 58.100 0.308 0.000 1.950 199 Y CB -0.699 37.987 38.460 0.377 0.000 2.028 199 Y HN 0.440 nan 8.280 nan 0.000 0.421 200 E N 2.090 122.436 120.200 0.243 0.000 2.344 200 E HA 0.351 4.701 4.350 0.000 0.000 0.270 200 E C -0.648 176.083 176.600 0.220 0.000 1.021 200 E CA -0.422 56.096 56.400 0.198 0.000 0.887 200 E CB 0.700 30.568 29.700 0.280 0.000 0.997 200 E HN 0.338 nan 8.360 nan 0.000 0.429 201 V N 1.745 121.765 119.914 0.176 0.000 3.181 201 V HA 0.587 4.707 4.120 0.000 0.000 0.308 201 V C -0.603 175.566 176.094 0.125 0.000 1.214 201 V CA -1.063 61.332 62.300 0.158 0.000 1.053 201 V CB 1.631 33.548 31.823 0.156 0.000 1.069 201 V HN 0.634 nan 8.190 nan 0.000 0.441 202 I N 2.341 122.973 120.570 0.104 0.000 2.339 202 I HA 0.484 4.654 4.170 0.000 0.000 0.290 202 I C -0.593 175.541 176.117 0.028 0.000 0.994 202 I CA -0.457 60.894 61.300 0.085 0.000 1.191 202 I CB 1.615 39.672 38.000 0.096 0.000 1.343 202 I HN 0.511 nan 8.210 nan 0.000 0.458 203 I N 6.721 127.309 120.570 0.031 0.000 2.365 203 I HA 0.113 4.284 4.170 0.000 0.000 0.291 203 I C 1.094 177.242 176.117 0.052 0.000 1.004 203 I CA -0.244 61.039 61.300 -0.028 0.000 1.311 203 I CB 1.483 39.441 38.000 -0.070 0.000 1.401 203 I HN 0.492 nan 8.210 nan 0.000 0.491 204 V N 2.418 122.325 119.914 -0.011 0.000 3.645 204 V HA 0.432 4.553 4.120 0.000 0.000 0.275 204 V C 0.515 176.602 176.094 -0.012 0.000 1.356 204 V CA -0.008 62.314 62.300 0.037 0.000 1.051 204 V CB -0.122 31.697 31.823 -0.006 0.000 0.828 204 V HN 0.862 nan 8.190 nan 0.000 0.441 205 R N -0.280 120.108 120.500 -0.186 0.000 2.604 205 R HA 0.664 5.004 4.340 0.000 0.000 0.261 205 R C -2.419 173.649 176.300 -0.386 0.000 1.080 205 R CA -0.345 55.570 56.100 -0.309 0.000 0.917 205 R CB 2.630 32.589 30.300 -0.569 0.000 1.252 205 R HN 0.077 nan 8.270 nan 0.000 0.456 206 V N 2.589 122.229 119.914 -0.457 0.000 2.656 206 V HA 0.510 4.630 4.120 0.000 0.000 0.307 206 V C -0.701 175.316 176.094 -0.129 0.000 1.051 206 V CA -0.756 61.338 62.300 -0.343 0.000 0.893 206 V CB 1.968 33.471 31.823 -0.534 0.000 0.999 206 V HN 0.771 nan 8.190 nan 0.000 0.426 207 E N 3.820 123.988 120.200 -0.052 0.000 2.248 207 E HA 0.588 4.938 4.350 0.000 0.000 0.267 207 E C -1.507 175.084 176.600 -0.015 0.000 0.877 207 E CA -0.791 55.602 56.400 -0.013 0.000 0.759 207 E CB 2.438 32.163 29.700 0.043 0.000 1.182 207 E HN 0.427 nan 8.360 nan 0.000 0.418 208 I N 3.132 123.701 120.570 -0.002 0.000 2.355 208 I HA 0.201 4.371 4.170 0.000 0.000 0.288 208 I C 0.126 176.265 176.117 0.037 0.000 0.999 208 I CA -0.723 60.589 61.300 0.020 0.000 1.163 208 I CB 0.736 38.744 38.000 0.014 0.000 1.316 208 I HN 0.600 nan 8.210 nan 0.000 0.454 209 N N 5.115 123.851 118.700 0.060 0.000 2.708 209 N HA -0.225 4.515 4.740 0.000 0.000 0.251 209 N C 1.228 176.760 175.510 0.036 0.000 1.017 209 N CA 1.391 54.477 53.050 0.059 0.000 0.742 209 N CB -0.742 37.785 38.487 0.068 0.000 0.943 209 N HN 1.125 nan 8.380 nan 0.000 0.539 210 G N -1.331 107.485 108.800 0.026 0.000 2.179 210 G HA2 -0.377 3.583 3.960 0.000 0.000 0.260 210 G HA3 -0.377 3.583 3.960 0.000 0.000 0.260 210 G C -0.065 174.838 174.900 0.005 0.000 0.977 210 G CA 0.582 45.693 45.100 0.018 0.000 0.641 210 G HN 0.662 nan 8.290 nan 0.000 0.533 211 Q N 0.879 120.681 119.800 0.003 0.000 2.279 211 Q HA 0.425 4.765 4.340 0.000 0.000 0.256 211 Q C -0.300 175.689 176.000 -0.018 0.000 0.937 211 Q CA -0.629 55.169 55.803 -0.008 0.000 0.933 211 Q CB 0.577 29.312 28.738 -0.005 0.000 1.189 211 Q HN 0.252 nan 8.270 nan 0.000 0.417 212 D N 2.991 123.372 120.400 -0.031 0.000 2.414 212 D HA -0.051 4.590 4.640 0.000 0.000 0.242 212 D C 0.616 176.912 176.300 -0.007 0.000 1.129 212 D CA -0.059 53.918 54.000 -0.037 0.000 0.885 212 D CB 1.004 41.771 40.800 -0.055 0.000 1.198 212 D HN 0.530 nan 8.370 nan 0.000 0.437 213 L N 2.750 123.987 121.223 0.024 0.000 2.376 213 L HA -0.030 4.310 4.340 0.000 0.000 0.219 213 L C 1.240 178.146 176.870 0.060 0.000 1.133 213 L CA 0.807 55.686 54.840 0.064 0.000 0.816 213 L CB -1.142 41.009 42.059 0.152 0.000 0.933 213 L HN 0.658 nan 8.230 nan 0.000 0.449 214 K N -0.387 120.043 120.400 0.051 0.000 3.150 214 K HA -0.239 4.081 4.320 0.000 0.000 0.267 214 K C -0.296 176.302 176.600 -0.003 0.000 1.028 214 K CA 0.813 57.106 56.287 0.010 0.000 0.753 214 K CB -1.403 31.091 32.500 -0.010 0.000 1.288 214 K HN 0.298 nan 8.250 nan 0.000 0.473 215 M N 0.560 120.166 119.600 0.009 0.000 2.535 215 M HA 0.262 4.742 4.480 0.000 0.000 0.314 215 M C -0.754 175.417 176.300 -0.216 0.000 1.153 215 M CA -0.958 54.270 55.300 -0.119 0.000 0.924 215 M CB 1.403 33.896 32.600 -0.177 0.000 1.710 215 M HN 0.214 nan 8.290 nan 0.000 0.451 216 D N 2.473 122.739 120.400 -0.224 0.000 2.451 216 D HA -0.013 4.627 4.640 0.000 0.000 0.254 216 D C 1.208 177.299 176.300 -0.347 0.000 1.204 216 D CA -0.119 53.759 54.000 -0.204 0.000 0.896 216 D CB 0.750 41.458 40.800 -0.154 0.000 1.136 216 D HN 0.770 nan 8.370 nan 0.000 0.499 217 c N 3.775 122.236 118.600 -0.230 0.000 2.422 217 c HA 0.005 4.575 4.570 0.000 0.000 0.286 217 c C 2.099 176.113 174.090 -0.126 0.000 1.412 217 c CA -0.126 56.086 56.329 -0.195 0.000 1.786 217 c CB -0.648 41.940 42.510 0.131 0.000 1.835 217 c HN 0.615 nan 8.230 nan 0.000 0.533 218 K N 0.878 121.223 120.400 -0.091 0.000 2.152 218 K HA -0.138 4.182 4.320 0.000 0.000 0.206 218 K C 2.133 178.712 176.600 -0.034 0.000 1.048 218 K CA 1.683 57.970 56.287 -0.001 0.000 0.933 218 K CB -0.185 32.327 32.500 0.021 0.000 0.721 218 K HN 0.559 nan 8.250 nan 0.000 0.447 219 E N -0.028 120.048 120.200 -0.206 0.000 2.204 219 E HA -0.182 4.168 4.350 0.000 0.000 0.195 219 E C 1.782 178.345 176.600 -0.061 0.000 0.990 219 E CA 1.281 57.572 56.400 -0.181 0.000 0.821 219 E CB -0.174 29.347 29.700 -0.298 0.000 0.750 219 E HN 0.555 nan 8.360 nan 0.000 0.477 220 Y N 0.649 120.982 120.300 0.054 0.000 2.337 220 Y HA 0.007 4.557 4.550 0.000 0.000 0.293 220 Y C 1.437 177.368 175.900 0.051 0.000 1.123 220 Y CA 0.396 58.520 58.100 0.040 0.000 1.201 220 Y CB 0.195 38.663 38.460 0.013 0.000 1.011 220 Y HN -0.003 nan 8.280 nan 0.000 0.545 221 N N -0.456 118.375 118.700 0.218 0.000 2.458 221 N HA -0.002 4.739 4.740 0.000 0.000 0.274 221 N C -1.227 174.397 175.510 0.189 0.000 1.242 221 N CA -0.035 53.123 53.050 0.180 0.000 0.904 221 N CB 0.243 38.845 38.487 0.192 0.000 1.206 221 N HN 0.208 nan 8.380 nan 0.000 0.510 222 Y N 2.626 122.898 120.300 -0.046 0.000 2.434 222 Y HA 0.199 4.750 4.550 0.000 0.000 0.341 222 Y C 0.104 175.872 175.900 -0.220 0.000 0.965 222 Y CA -1.527 56.415 58.100 -0.263 0.000 1.205 222 Y CB 0.472 38.724 38.460 -0.348 0.000 1.121 222 Y HN 0.009 nan 8.280 nan 0.000 0.507 223 D N 3.832 123.953 120.400 -0.466 0.000 2.388 223 D HA 0.160 4.800 4.640 0.000 0.000 0.221 223 D C -0.759 175.651 176.300 0.182 0.000 1.133 223 D CA -0.138 53.792 54.000 -0.117 0.000 0.831 223 D CB -0.093 40.681 40.800 -0.043 0.000 0.962 223 D HN 0.611 nan 8.370 nan 0.000 0.502 224 K N -2.872 117.580 120.400 0.086 0.000 2.736 224 K HA 0.540 4.861 4.320 0.000 0.000 0.290 224 K C -1.585 175.038 176.600 0.039 0.000 1.033 224 K CA -0.882 55.481 56.287 0.126 0.000 0.852 224 K CB 0.686 33.273 32.500 0.145 0.000 1.494 224 K HN -0.193 nan 8.250 nan 0.000 0.378 225 S N 1.206 116.940 115.700 0.056 0.000 2.707 225 S HA 0.539 5.009 4.470 0.000 0.000 0.312 225 S C -0.431 174.178 174.600 0.016 0.000 1.116 225 S CA -0.859 57.357 58.200 0.027 0.000 1.078 225 S CB 0.143 63.380 63.200 0.061 0.000 0.997 225 S HN 0.539 nan 8.310 nan 0.000 0.477 226 I N -0.132 120.411 120.570 -0.044 0.000 2.750 226 I HA 0.792 4.962 4.170 0.000 0.000 0.308 226 I C -0.847 175.313 176.117 0.071 0.000 1.016 226 I CA -1.239 60.052 61.300 -0.015 0.000 1.098 226 I CB 1.613 39.493 38.000 -0.200 0.000 1.279 226 I HN 0.186 nan 8.210 nan 0.000 0.454 227 V N 2.893 122.917 119.914 0.184 0.000 2.311 227 V HA 0.314 4.434 4.120 0.000 0.000 0.275 227 V C -0.881 175.372 176.094 0.266 0.000 1.022 227 V CA 0.009 62.448 62.300 0.232 0.000 0.830 227 V CB 0.569 32.542 31.823 0.250 0.000 1.012 227 V HN 0.747 nan 8.190 nan 0.000 0.452 228 D N 3.122 123.621 120.400 0.165 0.000 2.454 228 D HA 0.225 4.865 4.640 0.000 0.000 0.247 228 D C 1.198 177.552 176.300 0.090 0.000 1.129 228 D CA -0.108 53.965 54.000 0.122 0.000 0.877 228 D CB 1.893 42.724 40.800 0.052 0.000 1.082 228 D HN 0.457 nan 8.370 nan 0.000 0.537 229 S N 1.525 117.267 115.700 0.070 0.000 2.507 229 S HA -0.002 4.468 4.470 0.000 0.000 0.235 229 S C 1.699 176.320 174.600 0.033 0.000 0.988 229 S CA 0.549 58.775 58.200 0.043 0.000 0.944 229 S CB 0.031 63.223 63.200 -0.014 0.000 0.762 229 S HN 0.404 nan 8.310 nan 0.000 0.526 230 G N 0.093 108.896 108.800 0.005 0.000 3.141 230 G HA2 0.327 4.287 3.960 0.000 0.000 0.218 230 G HA3 0.327 4.287 3.960 0.000 0.000 0.218 230 G C -0.000 174.896 174.900 -0.006 0.000 1.170 230 G CA -0.160 44.922 45.100 -0.029 0.000 0.769 230 G HN 0.455 nan 8.290 nan 0.000 0.546 231 T N -0.107 114.460 114.554 0.022 0.000 2.807 231 T HA 0.381 4.731 4.350 0.000 0.000 0.279 231 T C 1.249 175.976 174.700 0.045 0.000 0.993 231 T CA -0.355 61.758 62.100 0.022 0.000 0.970 231 T CB 2.030 70.902 68.868 0.006 0.000 0.950 231 T HN -0.025 nan 8.240 nan 0.000 0.441 232 T N 3.309 117.888 114.554 0.042 0.000 2.668 232 T HA -0.009 4.342 4.350 0.000 0.000 0.258 232 T C 1.081 175.806 174.700 0.042 0.000 1.051 232 T CA 0.858 62.991 62.100 0.055 0.000 1.155 232 T CB -0.157 68.737 68.868 0.044 0.000 0.864 232 T HN 0.460 nan 8.240 nan 0.000 0.413 233 N N 1.493 120.200 118.700 0.012 0.000 2.399 233 N HA 0.268 5.008 4.740 0.000 0.000 0.250 233 N C -0.600 174.905 175.510 -0.008 0.000 1.272 233 N CA -0.516 52.524 53.050 -0.015 0.000 0.928 233 N CB 0.076 38.532 38.487 -0.052 0.000 1.158 233 N HN 0.125 nan 8.380 nan 0.000 0.463 234 L N 1.111 122.321 121.223 -0.021 0.000 2.315 234 L HA 0.255 4.595 4.340 0.000 0.000 0.283 234 L C -0.200 176.651 176.870 -0.032 0.000 1.089 234 L CA 0.055 54.887 54.840 -0.014 0.000 0.833 234 L CB -0.063 41.991 42.059 -0.010 0.000 1.170 234 L HN 0.357 nan 8.230 nan 0.000 0.442 235 R N 6.077 126.558 120.500 -0.031 0.000 2.393 235 R HA 0.707 5.047 4.340 0.000 0.000 0.310 235 R C -1.231 175.059 176.300 -0.017 0.000 0.968 235 R CA -0.755 55.314 56.100 -0.053 0.000 0.867 235 R CB 1.297 31.551 30.300 -0.078 0.000 1.124 235 R HN 0.600 nan 8.270 nan 0.000 0.450 236 L N 3.132 124.364 121.223 0.015 0.000 2.370 236 L HA 0.500 4.840 4.340 0.000 0.000 0.266 236 L C -2.371 174.535 176.870 0.060 0.000 1.002 236 L CA -2.840 52.047 54.840 0.077 0.000 0.818 236 L CB 2.187 44.354 42.059 0.179 0.000 1.325 236 L HN 0.282 nan 8.230 nan 0.000 0.418 237 P HA -0.040 nan 4.420 nan 0.000 0.261 237 P C 0.372 177.741 177.300 0.114 0.000 1.183 237 P CA 0.128 63.256 63.100 0.047 0.000 0.761 237 P CB 0.597 32.343 31.700 0.078 0.000 0.785 238 K N 4.554 125.001 120.400 0.079 0.000 2.097 238 K HA -0.352 3.968 4.320 0.000 0.000 0.223 238 K C 1.701 178.408 176.600 0.178 0.000 1.049 238 K CA 2.404 58.770 56.287 0.131 0.000 0.956 238 K CB -0.218 32.331 32.500 0.082 0.000 0.746 238 K HN 0.258 nan 8.250 nan 0.000 0.461 239 K N -0.211 120.266 120.400 0.129 0.000 2.032 239 K HA -0.135 4.186 4.320 0.000 0.000 0.209 239 K C 2.011 178.670 176.600 0.098 0.000 1.048 239 K CA 1.802 58.145 56.287 0.092 0.000 0.927 239 K CB -0.012 32.521 32.500 0.054 0.000 0.712 239 K HN 0.100 nan 8.250 nan 0.000 0.441 240 V N 0.936 120.929 119.914 0.131 0.000 2.427 240 V HA -0.229 3.892 4.120 0.000 0.000 0.248 240 V C 1.977 178.170 176.094 0.165 0.000 1.051 240 V CA 1.672 64.070 62.300 0.164 0.000 1.048 240 V CB -0.591 31.375 31.823 0.239 0.000 0.666 240 V HN 0.291 nan 8.190 nan 0.000 0.456 241 F N 1.509 121.491 119.950 0.053 0.000 2.069 241 F HA -0.191 4.336 4.527 0.000 0.000 0.298 241 F C 2.381 178.204 175.800 0.039 0.000 1.113 241 F CA 2.178 60.207 58.000 0.048 0.000 1.214 241 F CB -0.360 38.669 39.000 0.048 0.000 0.978 241 F HN 0.197 nan 8.300 nan 0.000 0.474 242 E N 0.192 120.387 120.200 -0.008 0.000 2.058 242 E HA -0.244 4.106 4.350 0.000 0.000 0.194 242 E C 2.332 178.822 176.600 -0.183 0.000 0.997 242 E CA 1.304 57.624 56.400 -0.134 0.000 0.801 242 E CB -0.499 29.210 29.700 0.014 0.000 0.746 242 E HN 0.513 nan 8.360 nan 0.000 0.450 243 A N 1.125 123.889 122.820 -0.093 0.000 1.968 243 A HA -0.013 4.308 4.320 0.000 0.000 0.217 243 A C 2.325 179.842 177.584 -0.113 0.000 1.169 243 A CA 1.416 53.405 52.037 -0.081 0.000 0.638 243 A CB -0.472 18.516 19.000 -0.019 0.000 0.812 243 A HN 0.288 nan 8.150 nan 0.000 0.446 244 A N -0.484 122.262 122.820 -0.124 0.000 1.873 244 A HA -0.000 4.320 4.320 0.000 0.000 0.215 244 A C 2.202 179.656 177.584 -0.216 0.000 1.186 244 A CA 1.783 53.742 52.037 -0.129 0.000 0.616 244 A CB -0.916 18.034 19.000 -0.082 0.000 0.823 244 A HN 0.368 nan 8.150 nan 0.000 0.442 245 V N 0.244 119.922 119.914 -0.393 0.000 2.427 245 V HA -0.240 3.881 4.120 0.000 0.000 0.248 245 V C 2.512 178.306 176.094 -0.500 0.000 1.051 245 V CA 2.274 64.270 62.300 -0.507 0.000 1.048 245 V CB -0.636 30.755 31.823 -0.719 0.000 0.666 245 V HN 0.672 nan 8.190 nan 0.000 0.456 246 K N -0.178 120.005 120.400 -0.361 0.000 2.063 246 K HA -0.220 4.100 4.320 0.000 0.000 0.208 246 K C 2.474 178.946 176.600 -0.213 0.000 1.048 246 K CA 1.897 58.020 56.287 -0.273 0.000 0.928 246 K CB -0.262 32.130 32.500 -0.179 0.000 0.713 246 K HN 0.397 nan 8.250 nan 0.000 0.442 247 S N 0.248 115.850 115.700 -0.165 0.000 2.371 247 S HA -0.009 4.461 4.470 0.000 0.000 0.224 247 S C 1.858 176.414 174.600 -0.074 0.000 1.029 247 S CA 0.804 58.946 58.200 -0.097 0.000 0.978 247 S CB -0.138 63.025 63.200 -0.063 0.000 0.833 247 S HN 0.309 nan 8.310 nan 0.000 0.466 248 I N 1.134 121.648 120.570 -0.094 0.000 2.252 248 I HA -0.169 4.001 4.170 0.000 0.000 0.245 248 I C 2.550 178.662 176.117 -0.009 0.000 1.102 248 I CA 1.082 62.393 61.300 0.018 0.000 1.385 248 I CB -0.267 37.797 38.000 0.106 0.000 1.064 248 I HN 0.239 nan 8.210 nan 0.000 0.414 249 K N 0.952 121.165 120.400 -0.311 0.000 2.001 249 K HA -0.234 4.086 4.320 0.000 0.000 0.214 249 K C 2.271 178.842 176.600 -0.048 0.000 1.050 249 K CA 1.901 58.022 56.287 -0.276 0.000 0.934 249 K CB -0.378 31.831 32.500 -0.486 0.000 0.718 249 K HN 0.319 nan 8.250 nan 0.000 0.443 250 A N 1.104 123.875 122.820 -0.081 0.000 1.940 250 A HA -0.156 4.164 4.320 0.000 0.000 0.219 250 A C 2.264 179.844 177.584 -0.006 0.000 1.176 250 A CA 2.035 54.047 52.037 -0.040 0.000 0.631 250 A CB -0.623 18.347 19.000 -0.050 0.000 0.814 250 A HN 0.415 nan 8.150 nan 0.000 0.446 251 A N -0.228 122.601 122.820 0.016 0.000 2.016 251 A HA 0.093 4.414 4.320 0.000 0.000 0.217 251 A C 2.034 179.639 177.584 0.035 0.000 1.162 251 A CA 1.667 53.726 52.037 0.038 0.000 0.662 251 A CB -0.470 18.572 19.000 0.070 0.000 0.812 251 A HN 1.012 nan 8.150 nan 0.000 0.450 252 S N -0.276 115.452 115.700 0.047 0.000 2.574 252 S HA 0.112 4.582 4.470 0.000 0.000 0.242 252 S C 1.193 175.790 174.600 -0.004 0.000 0.982 252 S CA 0.496 58.673 58.200 -0.038 0.000 0.977 252 S CB -0.380 62.722 63.200 -0.163 0.000 0.814 252 S HN 0.636 nan 8.310 nan 0.000 0.464 253 S N 1.563 117.265 115.700 0.003 0.000 2.507 253 S HA -0.146 4.324 4.470 0.000 0.000 0.235 253 S C 1.958 176.522 174.600 -0.061 0.000 0.988 253 S CA 1.082 59.273 58.200 -0.014 0.000 0.944 253 S CB -1.326 61.866 63.200 -0.014 0.000 0.762 253 S HN 0.770 nan 8.310 nan 0.000 0.526 254 T N 0.028 114.543 114.554 -0.066 0.000 2.759 254 T HA -0.059 4.291 4.350 0.000 0.000 0.269 254 T C 0.564 175.197 174.700 -0.111 0.000 1.042 254 T CA 0.902 62.958 62.100 -0.073 0.000 1.140 254 T CB -0.519 68.316 68.868 -0.056 0.000 0.864 254 T HN 0.590 nan 8.240 nan 0.000 0.455 255 E N 0.752 120.852 120.200 -0.167 0.000 2.191 255 E HA 0.517 4.867 4.350 0.000 0.000 0.274 255 E C -0.695 175.538 176.600 -0.613 0.000 0.948 255 E CA -0.976 55.233 56.400 -0.318 0.000 0.802 255 E CB 1.286 30.847 29.700 -0.233 0.000 1.137 255 E HN 0.064 nan 8.360 nan 0.000 0.397 256 K N 2.023 122.013 120.400 -0.684 0.000 2.259 256 K HA 0.535 4.855 4.320 0.000 0.000 0.249 256 K C -0.990 175.118 176.600 -0.821 0.000 0.942 256 K CA -0.598 55.309 56.287 -0.633 0.000 0.816 256 K CB 1.209 33.583 32.500 -0.211 0.000 1.155 256 K HN 0.360 nan 8.250 nan 0.000 0.428 257 F N 1.635 121.622 119.950 0.063 0.000 2.593 257 F HA 0.459 4.986 4.527 0.000 0.000 0.320 257 F C -1.733 174.115 175.800 0.081 0.000 1.060 257 F CA -2.163 55.791 58.000 -0.078 0.000 0.940 257 F CB 0.932 39.686 39.000 -0.410 0.000 1.268 257 F HN 0.307 nan 8.300 nan 0.000 0.475 258 P HA 0.106 nan 4.420 nan 0.000 0.275 258 P C -0.003 177.492 177.300 0.326 0.000 1.228 258 P CA -0.156 63.072 63.100 0.215 0.000 0.786 258 P CB 1.020 32.801 31.700 0.135 0.000 0.927 259 D N 2.335 122.928 120.400 0.322 0.000 2.191 259 D HA -0.176 4.464 4.640 0.000 0.000 0.195 259 D C 2.043 178.537 176.300 0.322 0.000 1.003 259 D CA 2.122 56.342 54.000 0.366 0.000 0.867 259 D CB -0.728 40.207 40.800 0.225 0.000 0.926 259 D HN 0.661 nan 8.370 nan 0.000 0.450 260 G N 0.051 108.987 108.800 0.227 0.000 2.448 260 G HA2 -0.262 3.698 3.960 0.000 0.000 0.219 260 G HA3 -0.262 3.698 3.960 0.000 0.000 0.219 260 G C 1.412 176.415 174.900 0.171 0.000 1.127 260 G CA 0.339 45.546 45.100 0.178 0.000 0.766 260 G HN 0.280 nan 8.290 nan 0.000 0.552 261 F N 0.321 120.267 119.950 -0.008 0.000 2.113 261 F HA 0.022 4.549 4.527 0.000 0.000 0.297 261 F C 2.253 177.959 175.800 -0.156 0.000 1.103 261 F CA 1.046 58.949 58.000 -0.162 0.000 1.248 261 F CB -0.342 38.419 39.000 -0.397 0.000 0.999 261 F HN 0.218 nan 8.300 nan 0.000 0.475 262 W N 0.508 121.726 121.300 -0.138 0.000 2.392 262 W HA -0.062 4.598 4.660 0.000 0.000 0.279 262 W C 1.842 178.396 176.519 0.059 0.000 1.225 262 W CA 0.482 57.637 57.345 -0.316 0.000 1.233 262 W CB -0.477 28.910 29.460 -0.122 0.000 1.122 262 W HN -0.031 nan 8.180 nan 0.000 0.561 263 L N 0.582 121.988 121.223 0.305 0.000 2.645 263 L HA 0.199 4.540 4.340 0.000 0.000 0.235 263 L C 1.800 178.783 176.870 0.189 0.000 1.150 263 L CA 0.699 55.708 54.840 0.282 0.000 0.911 263 L CB -0.852 41.334 42.059 0.211 0.000 1.077 263 L HN 0.289 nan 8.230 nan 0.000 0.438 264 G N -0.329 108.561 108.800 0.150 0.000 2.159 264 G HA2 -0.293 3.667 3.960 0.000 0.000 0.256 264 G HA3 -0.293 3.667 3.960 0.000 0.000 0.256 264 G C 0.646 175.579 174.900 0.055 0.000 0.977 264 G CA 0.717 45.871 45.100 0.089 0.000 0.652 264 G HN 0.490 nan 8.290 nan 0.000 0.531 265 E N -0.152 120.086 120.200 0.064 0.000 2.062 265 E HA 0.148 4.498 4.350 0.000 0.000 0.196 265 E C 1.039 177.689 176.600 0.082 0.000 0.949 265 E CA -0.177 56.264 56.400 0.069 0.000 0.889 265 E CB -0.064 29.681 29.700 0.076 0.000 0.928 265 E HN 0.550 nan 8.360 nan 0.000 0.476 266 Q N 1.626 121.491 119.800 0.108 0.000 2.300 266 Q HA 0.076 4.417 4.340 0.000 0.000 0.280 266 Q C -0.160 175.955 176.000 0.192 0.000 1.033 266 Q CA -0.017 55.861 55.803 0.126 0.000 0.903 266 Q CB 0.535 29.351 28.738 0.130 0.000 1.195 266 Q HN 0.210 nan 8.270 nan 0.000 0.386 267 L N 1.974 123.269 121.223 0.119 0.000 2.479 267 L HA 0.194 4.534 4.340 0.000 0.000 0.270 267 L C -0.019 176.873 176.870 0.038 0.000 1.236 267 L CA -0.154 54.755 54.840 0.114 0.000 0.823 267 L CB 0.435 42.508 42.059 0.025 0.000 1.098 267 L HN 0.356 nan 8.230 nan 0.000 0.500 268 V N -0.222 119.656 119.914 -0.059 0.000 2.789 268 V HA 0.440 4.560 4.120 0.000 0.000 0.311 268 V C -0.775 175.102 176.094 -0.361 0.000 1.073 268 V CA -0.595 61.482 62.300 -0.372 0.000 0.921 268 V CB 2.060 33.395 31.823 -0.813 0.000 1.009 268 V HN 0.852 nan 8.190 nan 0.000 0.426 269 c N 3.202 121.488 118.600 -0.522 0.000 2.609 269 c HA 0.686 5.256 4.570 0.000 0.000 0.313 269 c C -0.748 173.055 174.090 -0.478 0.000 1.175 269 c CA -0.977 55.153 56.329 -0.332 0.000 1.434 269 c CB 1.486 43.886 42.510 -0.183 0.000 2.005 269 c HN 0.882 nan 8.230 nan 0.000 0.471 270 W N 0.712 122.015 121.300 0.004 0.000 2.736 270 W HA 0.434 5.094 4.660 0.000 0.000 0.355 270 W C -0.144 176.368 176.519 -0.012 0.000 1.102 270 W CA -0.572 56.770 57.345 -0.005 0.000 1.164 270 W CB 0.876 30.329 29.460 -0.012 0.000 1.422 270 W HN 0.632 nan 8.180 nan 0.000 0.572 271 Q N 0.802 120.739 119.800 0.228 0.000 2.395 271 Q HA 0.259 4.599 4.340 0.000 0.000 0.271 271 Q C 0.307 176.383 176.000 0.127 0.000 1.026 271 Q CA -0.058 55.821 55.803 0.127 0.000 0.900 271 Q CB 0.683 29.476 28.738 0.093 0.000 1.266 271 Q HN 0.401 nan 8.270 nan 0.000 0.430 272 A N 1.640 124.510 122.820 0.084 0.000 2.566 272 A HA 0.305 4.625 4.320 0.000 0.000 0.245 272 A C 1.242 178.871 177.584 0.075 0.000 1.056 272 A CA 0.780 52.863 52.037 0.077 0.000 0.757 272 A CB -0.782 18.248 19.000 0.051 0.000 0.979 272 A HN 1.040 nan 8.150 nan 0.000 0.508 273 G N 1.738 110.590 108.800 0.087 0.000 2.179 273 G HA2 -0.233 3.727 3.960 0.000 0.000 0.260 273 G HA3 -0.233 3.727 3.960 0.000 0.000 0.260 273 G C 0.763 175.690 174.900 0.044 0.000 0.977 273 G CA 1.289 46.437 45.100 0.079 0.000 0.641 273 G HN 2.221 nan 8.290 nan 0.000 0.533 274 T N -1.451 113.114 114.554 0.018 0.000 3.215 274 T HA 0.464 4.815 4.350 0.000 0.000 0.271 274 T C 0.641 175.196 174.700 -0.243 0.000 1.012 274 T CA 0.794 62.870 62.100 -0.041 0.000 0.899 274 T CB 0.320 69.207 68.868 0.033 0.000 1.089 274 T HN 0.335 nan 8.240 nan 0.000 0.552 275 T N 5.761 120.081 114.554 -0.389 0.000 2.799 275 T HA 0.291 4.641 4.350 0.000 0.000 0.296 275 T C -2.359 171.735 174.700 -1.010 0.000 0.947 275 T CA -0.904 60.608 62.100 -0.980 0.000 1.141 275 T CB 0.949 69.058 68.868 -1.265 0.000 0.891 275 T HN 0.212 nan 8.240 nan 0.000 0.533 276 P HA 0.164 nan 4.420 nan 0.000 0.231 276 P C 0.137 177.273 177.300 -0.273 0.000 1.811 276 P CA -0.494 62.311 63.100 -0.492 0.000 1.051 276 P CB -0.223 31.250 31.700 -0.378 0.000 1.951 277 W N 2.331 123.540 121.300 -0.151 0.000 2.321 277 W HA -0.272 4.388 4.660 0.000 0.000 0.306 277 W C 2.072 178.644 176.519 0.089 0.000 1.217 277 W CA 1.612 58.921 57.345 -0.061 0.000 1.257 277 W CB -1.434 27.969 29.460 -0.095 0.000 1.145 277 W HN 0.313 nan 8.180 nan 0.000 0.509 278 N N 1.515 120.374 118.700 0.265 0.000 2.443 278 N HA -0.177 4.564 4.740 0.000 0.000 0.184 278 N C 1.471 177.058 175.510 0.127 0.000 1.037 278 N CA 1.739 54.894 53.050 0.175 0.000 0.896 278 N CB -0.958 37.580 38.487 0.086 0.000 0.959 278 N HN 0.427 nan 8.380 nan 0.000 0.442 279 I N -3.748 116.880 120.570 0.097 0.000 3.059 279 I HA 0.192 4.362 4.170 0.000 0.000 0.270 279 I C -0.376 175.722 176.117 -0.031 0.000 1.238 279 I CA -0.047 61.247 61.300 -0.010 0.000 1.478 279 I CB -0.220 37.715 38.000 -0.109 0.000 1.097 279 I HN -0.149 nan 8.210 nan 0.000 0.455 280 F N 3.685 123.738 119.950 0.172 0.000 2.385 280 F HA 0.518 5.045 4.527 0.000 0.000 0.336 280 F C -1.927 174.039 175.800 0.276 0.000 1.100 280 F CA -2.480 55.685 58.000 0.275 0.000 1.116 280 F CB 0.454 39.630 39.000 0.293 0.000 1.166 280 F HN -0.112 nan 8.300 nan 0.000 0.511 281 P HA 0.179 nan 4.420 nan 0.000 0.278 281 P C -0.839 176.706 177.300 0.408 0.000 1.258 281 P CA -0.281 63.028 63.100 0.348 0.000 0.811 281 P CB 1.649 33.502 31.700 0.256 0.000 1.063 282 V N 2.351 122.423 119.914 0.264 0.000 2.567 282 V HA 0.269 4.390 4.120 0.000 0.000 0.289 282 V C 0.531 176.728 176.094 0.171 0.000 1.049 282 V CA -0.521 61.917 62.300 0.230 0.000 0.969 282 V CB 0.693 32.599 31.823 0.139 0.000 0.995 282 V HN 0.321 nan 8.190 nan 0.000 0.471 283 I N 4.057 124.725 120.570 0.164 0.000 2.378 283 I HA 0.442 4.613 4.170 0.000 0.000 0.291 283 I C -0.209 175.911 176.117 0.005 0.000 0.992 283 I CA -0.138 61.197 61.300 0.057 0.000 1.154 283 I CB 1.867 39.876 38.000 0.016 0.000 1.315 283 I HN 0.499 nan 8.210 nan 0.000 0.448 284 S N 7.240 122.903 115.700 -0.061 0.000 2.473 284 S HA 0.665 5.135 4.470 0.000 0.000 0.307 284 S C -0.478 173.995 174.600 -0.212 0.000 1.094 284 S CA -0.682 57.419 58.200 -0.165 0.000 1.070 284 S CB 1.783 64.847 63.200 -0.227 0.000 1.019 284 S HN 0.366 nan 8.310 nan 0.000 0.480 285 L N 3.203 124.240 121.223 -0.310 0.000 2.305 285 L HA 0.494 4.834 4.340 0.000 0.000 0.284 285 L C -1.282 175.300 176.870 -0.479 0.000 1.013 285 L CA -0.819 53.822 54.840 -0.332 0.000 0.819 285 L CB 0.510 42.370 42.059 -0.332 0.000 1.227 285 L HN 0.613 nan 8.230 nan 0.000 0.417 286 Y N 3.958 123.980 120.300 -0.462 0.000 2.365 286 Y HA 0.441 4.992 4.550 0.000 0.000 0.340 286 Y C 0.180 175.766 175.900 -0.524 0.000 1.016 286 Y CA -0.208 57.584 58.100 -0.512 0.000 1.196 286 Y CB 0.764 38.972 38.460 -0.419 0.000 1.167 286 Y HN 0.385 nan 8.280 nan 0.000 0.509 287 L N 4.099 124.921 121.223 -0.669 0.000 2.334 287 L HA 0.476 4.816 4.340 0.000 0.000 0.272 287 L C 0.205 176.864 176.870 -0.351 0.000 1.020 287 L CA -1.119 53.384 54.840 -0.561 0.000 0.812 287 L CB 1.469 43.048 42.059 -0.800 0.000 1.264 287 L HN 0.623 nan 8.230 nan 0.000 0.439 288 M N 1.080 120.625 119.600 -0.091 0.000 2.250 288 M HA 0.228 4.709 4.480 0.000 0.000 0.337 288 M C 0.368 176.782 176.300 0.191 0.000 1.161 288 M CA 0.352 55.683 55.300 0.053 0.000 1.088 288 M CB 0.685 33.335 32.600 0.084 0.000 1.639 288 M HN 0.677 nan 8.290 nan 0.000 0.447 289 G N 2.642 111.594 108.800 0.253 0.000 2.531 289 G HA2 0.239 4.199 3.960 0.000 0.000 0.313 289 G HA3 0.239 4.199 3.960 0.000 0.000 0.313 289 G C 0.190 175.248 174.900 0.263 0.000 1.238 289 G CA -0.463 44.867 45.100 0.384 0.000 0.994 289 G HN 0.831 nan 8.290 nan 0.000 0.493 290 E N -1.243 119.106 120.200 0.248 0.000 2.208 290 E HA -0.028 4.322 4.350 0.000 0.000 0.193 290 E C 0.925 177.593 176.600 0.114 0.000 0.988 290 E CA 0.465 56.956 56.400 0.152 0.000 0.828 290 E CB 0.119 29.884 29.700 0.108 0.000 0.763 290 E HN 0.106 nan 8.360 nan 0.000 0.478 291 V N 1.269 121.263 119.914 0.132 0.000 2.713 291 V HA 0.126 4.246 4.120 0.000 0.000 0.307 291 V C 0.413 176.568 176.094 0.101 0.000 1.052 291 V CA -0.528 61.832 62.300 0.100 0.000 0.967 291 V CB 1.863 33.745 31.823 0.098 0.000 1.019 291 V HN -0.031 nan 8.190 nan 0.000 0.459 292 T N 4.457 119.056 114.554 0.075 0.000 2.902 292 T HA 0.079 4.430 4.350 0.000 0.000 0.301 292 T C 0.749 175.493 174.700 0.073 0.000 1.012 292 T CA 0.487 62.627 62.100 0.068 0.000 1.151 292 T CB -0.316 68.582 68.868 0.049 0.000 0.946 292 T HN 0.844 nan 8.240 nan 0.000 0.542 293 N N 1.813 120.557 118.700 0.075 0.000 2.829 293 N HA -0.148 4.593 4.740 0.000 0.000 0.250 293 N C -0.453 175.115 175.510 0.097 0.000 1.090 293 N CA 0.812 53.906 53.050 0.073 0.000 0.781 293 N CB -0.786 37.735 38.487 0.057 0.000 1.124 293 N HN 0.712 nan 8.380 nan 0.000 0.559 294 Q N 0.156 120.031 119.800 0.126 0.000 2.340 294 Q HA 0.581 4.921 4.340 0.000 0.000 0.268 294 Q C -0.156 175.964 176.000 0.198 0.000 1.031 294 Q CA -0.493 55.411 55.803 0.169 0.000 0.804 294 Q CB 2.120 30.978 28.738 0.199 0.000 1.286 294 Q HN 0.323 nan 8.270 nan 0.000 0.448 295 S N 1.293 117.127 115.700 0.224 0.000 2.648 295 S HA 0.840 5.310 4.470 0.000 0.000 0.305 295 S C -0.588 174.186 174.600 0.289 0.000 1.094 295 S CA -0.768 57.560 58.200 0.213 0.000 0.983 295 S CB 1.011 64.302 63.200 0.151 0.000 1.101 295 S HN 0.515 nan 8.310 nan 0.000 0.514 296 F N -0.819 119.141 119.950 0.017 0.000 2.579 296 F HA 0.885 5.412 4.527 0.000 0.000 0.324 296 F C -0.305 175.341 175.800 -0.256 0.000 1.058 296 F CA -1.401 56.453 58.000 -0.243 0.000 0.944 296 F CB 1.413 40.004 39.000 -0.682 0.000 1.245 296 F HN 0.850 nan 8.300 nan 0.000 0.477 297 R N 2.175 122.438 120.500 -0.394 0.000 2.664 297 R HA 0.835 5.176 4.340 0.000 0.000 0.286 297 R C -1.240 174.740 176.300 -0.533 0.000 0.967 297 R CA -0.905 54.718 56.100 -0.796 0.000 0.933 297 R CB 1.985 31.440 30.300 -1.410 0.000 1.146 297 R HN 0.919 nan 8.270 nan 0.000 0.468 298 I N -1.099 119.094 120.570 -0.628 0.000 2.493 298 I HA 0.573 4.743 4.170 0.000 0.000 0.298 298 I C -0.871 175.074 176.117 -0.287 0.000 0.998 298 I CA -0.812 60.155 61.300 -0.554 0.000 1.137 298 I CB 2.548 39.913 38.000 -1.059 0.000 1.310 298 I HN 0.533 nan 8.210 nan 0.000 0.445 299 T N 6.700 121.261 114.554 0.011 0.000 2.965 299 T HA 0.570 4.921 4.350 0.000 0.000 0.306 299 T C -0.346 174.466 174.700 0.187 0.000 0.991 299 T CA -0.387 61.745 62.100 0.054 0.000 1.001 299 T CB 1.030 69.891 68.868 -0.011 0.000 0.984 299 T HN 0.641 nan 8.240 nan 0.000 0.446 300 I N 1.177 121.842 120.570 0.158 0.000 2.707 300 I HA 0.773 4.943 4.170 0.000 0.000 0.309 300 I C -0.779 175.421 176.117 0.138 0.000 1.001 300 I CA -1.277 60.085 61.300 0.103 0.000 1.129 300 I CB 1.144 39.224 38.000 0.132 0.000 1.308 300 I HN 0.397 nan 8.210 nan 0.000 0.466 301 L N 3.281 124.535 121.223 0.051 0.000 2.365 301 L HA 0.548 4.889 4.340 0.000 0.000 0.267 301 L C -1.474 175.271 176.870 -0.208 0.000 1.033 301 L CA -1.698 53.148 54.840 0.010 0.000 0.802 301 L CB 0.738 42.752 42.059 -0.075 0.000 1.267 301 L HN 0.425 nan 8.230 nan 0.000 0.457 302 P HA -0.207 nan 4.420 nan 0.000 0.216 302 P C 1.012 177.950 177.300 -0.603 0.000 1.150 302 P CA 1.322 63.828 63.100 -0.990 0.000 0.843 302 P CB 0.206 31.724 31.700 -0.304 0.000 0.787 303 Q N -0.459 119.042 119.800 -0.499 0.000 2.248 303 Q HA -0.200 4.140 4.340 0.000 0.000 0.208 303 Q C 2.313 178.142 176.000 -0.284 0.000 0.984 303 Q CA 1.676 57.102 55.803 -0.628 0.000 0.875 303 Q CB -0.682 27.555 28.738 -0.834 0.000 0.910 303 Q HN 0.330 nan 8.270 nan 0.000 0.433 304 Q N -1.624 118.040 119.800 -0.227 0.000 2.204 304 Q HA -0.038 4.302 4.340 0.000 0.000 0.198 304 Q C 1.070 177.072 176.000 0.004 0.000 0.946 304 Q CA 0.970 56.725 55.803 -0.080 0.000 0.859 304 Q CB 0.133 28.847 28.738 -0.039 0.000 0.946 304 Q HN 0.719 nan 8.270 nan 0.000 0.474 305 Y N -1.884 118.421 120.300 0.008 0.000 2.457 305 Y HA 0.456 5.006 4.550 0.000 0.000 0.263 305 Y C -0.363 175.541 175.900 0.007 0.000 1.164 305 Y CA -0.474 57.614 58.100 -0.020 0.000 1.274 305 Y CB 0.011 38.453 38.460 -0.030 0.000 1.097 305 Y HN -0.194 nan 8.280 nan 0.000 0.523 306 L N 2.862 124.044 121.223 -0.069 0.000 2.295 306 L HA 0.481 4.821 4.340 0.000 0.000 0.281 306 L C -0.154 176.838 176.870 0.203 0.000 1.018 306 L CA -0.672 54.206 54.840 0.064 0.000 0.841 306 L CB 1.466 43.432 42.059 -0.156 0.000 1.218 306 L HN 0.082 nan 8.230 nan 0.000 0.424 307 R N 4.562 125.211 120.500 0.247 0.000 2.254 307 R HA 0.389 4.729 4.340 0.000 0.000 0.318 307 R C -2.428 174.058 176.300 0.311 0.000 1.031 307 R CA -1.544 54.696 56.100 0.233 0.000 0.905 307 R CB 1.221 31.601 30.300 0.134 0.000 1.050 307 R HN 0.215 nan 8.270 nan 0.000 0.456 308 P HA 0.056 nan 4.420 nan 0.000 0.271 308 P C -1.176 176.125 177.300 0.002 0.000 1.216 308 P CA -0.181 62.979 63.100 0.100 0.000 0.776 308 P CB 1.015 32.788 31.700 0.122 0.000 0.881 309 V N 2.444 122.300 119.914 -0.097 0.000 2.841 309 V HA 0.252 4.372 4.120 0.000 0.000 0.310 309 V C 0.362 176.399 176.094 -0.094 0.000 1.090 309 V CA -0.776 61.486 62.300 -0.062 0.000 0.930 309 V CB 1.955 33.760 31.823 -0.031 0.000 1.014 309 V HN 0.493 nan 8.190 nan 0.000 0.425 318 D N 0.924 121.332 120.400 0.014 0.000 2.280 318 D HA 0.451 5.092 4.640 0.000 0.000 0.236 318 D C -0.411 175.753 176.300 -0.226 0.000 1.082 318 D CA 0.022 53.971 54.000 -0.084 0.000 0.834 318 D CB 1.103 41.949 40.800 0.077 0.000 1.100 318 D HN 0.198 nan 8.370 nan 0.000 0.486 319 c N 2.503 120.810 118.600 -0.489 0.000 2.529 319 c HA 0.649 5.219 4.570 0.000 0.000 0.329 319 c C -0.631 173.030 174.090 -0.715 0.000 1.194 319 c CA -0.660 55.418 56.329 -0.419 0.000 1.779 319 c CB 0.403 42.792 42.510 -0.202 0.000 2.322 319 c HN 0.562 nan 8.230 nan 0.000 0.500 320 Y N 0.241 120.588 120.300 0.078 0.000 2.544 320 Y HA 0.523 5.073 4.550 0.000 0.000 0.342 320 Y C -0.219 175.794 175.900 0.189 0.000 1.062 320 Y CA -0.778 57.403 58.100 0.134 0.000 1.023 320 Y CB 1.551 40.110 38.460 0.165 0.000 1.308 320 Y HN 0.575 nan 8.280 nan 0.000 0.457 321 K N 2.552 123.154 120.400 0.338 0.000 2.345 321 K HA 0.470 4.791 4.320 0.000 0.000 0.255 321 K C -1.522 175.200 176.600 0.204 0.000 0.934 321 K CA -0.663 55.765 56.287 0.235 0.000 0.801 321 K CB 1.077 33.655 32.500 0.131 0.000 1.137 321 K HN 0.553 nan 8.250 nan 0.000 0.424 322 F N 3.529 123.359 119.950 -0.200 0.000 2.543 322 F HA 0.279 4.806 4.527 0.000 0.000 0.375 322 F C 0.177 175.952 175.800 -0.042 0.000 1.075 322 F CA -0.027 57.821 58.000 -0.253 0.000 1.225 322 F CB 0.953 39.504 39.000 -0.748 0.000 1.099 322 F HN 0.666 nan 8.300 nan 0.000 0.561 323 A N 8.073 130.682 122.820 -0.352 0.000 2.827 323 A HA 0.476 4.796 4.320 0.000 0.000 0.300 323 A C -0.314 177.047 177.584 -0.372 0.000 1.237 323 A CA -0.291 51.603 52.037 -0.239 0.000 0.964 323 A CB -0.917 18.053 19.000 -0.050 0.000 1.143 323 A HN 0.598 nan 8.150 nan 0.000 0.554 324 I N 1.344 121.474 120.570 -0.734 0.000 2.478 324 I HA 0.382 4.553 4.170 0.000 0.000 0.287 324 I C -0.230 175.850 176.117 -0.062 0.000 1.042 324 I CA -0.410 60.643 61.300 -0.411 0.000 1.067 324 I CB 2.296 39.998 38.000 -0.496 0.000 1.233 324 I HN 0.298 nan 8.210 nan 0.000 0.431 325 S N 4.090 119.730 115.700 -0.101 0.000 2.632 325 S HA 0.506 4.977 4.470 0.000 0.000 0.289 325 S C -0.747 173.429 174.600 -0.708 0.000 1.115 325 S CA -0.889 57.089 58.200 -0.370 0.000 0.889 325 S CB 2.096 65.166 63.200 -0.216 0.000 1.116 325 S HN 0.653 nan 8.310 nan 0.000 0.486 326 Q N 0.468 119.598 119.800 -1.117 0.000 2.474 326 Q HA 0.489 4.829 4.340 0.000 0.000 0.256 326 Q C -0.521 175.279 176.000 -0.333 0.000 1.048 326 Q CA 0.081 55.410 55.803 -0.792 0.000 0.922 326 Q CB 0.636 29.010 28.738 -0.606 0.000 1.288 326 Q HN 0.765 nan 8.270 nan 0.000 0.484 327 S N -0.116 115.465 115.700 -0.197 0.000 2.546 327 S HA 0.404 4.874 4.470 0.000 0.000 0.274 327 S C -0.415 174.115 174.600 -0.117 0.000 1.121 327 S CA -0.151 57.967 58.200 -0.135 0.000 0.887 327 S CB 1.567 64.698 63.200 -0.115 0.000 1.094 327 S HN 0.720 nan 8.310 nan 0.000 0.474 328 S N 0.716 116.346 115.700 -0.117 0.000 2.603 328 S HA 0.111 4.581 4.470 0.000 0.000 0.232 328 S C 0.965 175.457 174.600 -0.180 0.000 1.016 328 S CA 0.517 58.638 58.200 -0.132 0.000 0.976 328 S CB -0.010 63.138 63.200 -0.086 0.000 0.921 328 S HN 0.847 nan 8.310 nan 0.000 0.516 329 T N -1.822 112.634 114.554 -0.163 0.000 3.085 329 T HA 0.612 4.962 4.350 0.000 0.000 0.264 329 T C 0.974 175.559 174.700 -0.191 0.000 1.019 329 T CA 0.226 62.227 62.100 -0.166 0.000 0.910 329 T CB 0.199 68.994 68.868 -0.121 0.000 1.059 329 T HN 1.220 nan 8.240 nan 0.000 0.542 330 G N 0.963 109.644 108.800 -0.198 0.000 2.483 330 G HA2 0.010 3.970 3.960 0.000 0.000 0.521 330 G HA3 0.010 3.970 3.960 0.000 0.000 0.521 330 G C -0.608 174.234 174.900 -0.095 0.000 1.278 330 G CA -0.631 44.378 45.100 -0.151 0.000 0.965 330 G HN 0.353 nan 8.290 nan 0.000 0.504 331 T N 0.874 115.399 114.554 -0.049 0.000 2.727 331 T HA 0.463 4.813 4.350 0.000 0.000 0.295 331 T C 0.511 175.178 174.700 -0.054 0.000 0.915 331 T CA -0.009 62.077 62.100 -0.024 0.000 1.066 331 T CB 0.946 69.825 68.868 0.019 0.000 0.891 331 T HN 0.945 nan 8.240 nan 0.000 0.516 332 V N 6.198 126.077 119.914 -0.058 0.000 2.348 332 V HA 0.266 4.386 4.120 0.000 0.000 0.270 332 V C 0.455 176.545 176.094 -0.007 0.000 1.037 332 V CA -0.569 61.698 62.300 -0.055 0.000 0.872 332 V CB 0.780 32.561 31.823 -0.070 0.000 1.002 332 V HN 0.912 nan 8.190 nan 0.000 0.464 333 M N 5.045 124.660 119.600 0.025 0.000 2.775 333 M HA 0.302 4.782 4.480 0.000 0.000 0.313 333 M C 1.055 177.410 176.300 0.091 0.000 1.429 333 M CA 0.193 55.532 55.300 0.066 0.000 1.494 333 M CB 0.200 32.859 32.600 0.099 0.000 1.274 333 M HN 0.823 nan 8.290 nan 0.000 0.491 334 G N 0.835 109.677 108.800 0.069 0.000 2.504 334 G HA2 0.442 4.402 3.960 0.000 0.000 0.257 334 G HA3 0.442 4.402 3.960 0.000 0.000 0.257 334 G C 0.934 175.896 174.900 0.104 0.000 1.451 334 G CA 0.089 45.235 45.100 0.075 0.000 1.059 334 G HN 0.687 nan 8.290 nan 0.000 0.550 335 A N -1.041 121.841 122.820 0.104 0.000 1.908 335 A HA -0.058 4.262 4.320 0.000 0.000 0.218 335 A C 2.667 180.318 177.584 0.111 0.000 1.181 335 A CA 3.099 55.212 52.037 0.127 0.000 0.627 335 A CB -1.107 18.003 19.000 0.183 0.000 0.818 335 A HN 1.444 nan 8.150 nan 0.000 0.445 336 V N -1.219 118.752 119.914 0.094 0.000 2.380 336 V HA -0.249 3.871 4.120 0.000 0.000 0.251 336 V C 2.050 178.199 176.094 0.092 0.000 1.063 336 V CA 2.286 64.638 62.300 0.085 0.000 1.055 336 V CB -0.694 31.178 31.823 0.082 0.000 0.657 336 V HN 0.459 nan 8.190 nan 0.000 0.455 337 I N -0.456 120.190 120.570 0.128 0.000 2.277 337 I HA -0.066 4.104 4.170 0.000 0.000 0.243 337 I C 2.739 179.014 176.117 0.264 0.000 1.094 337 I CA 1.990 63.416 61.300 0.210 0.000 1.393 337 I CB -0.784 37.348 38.000 0.220 0.000 1.078 337 I HN 0.341 nan 8.210 nan 0.000 0.417 338 M N 0.141 119.873 119.600 0.220 0.000 2.358 338 M HA -0.191 4.290 4.480 0.000 0.000 0.264 338 M C 1.782 178.126 176.300 0.074 0.000 1.064 338 M CA 1.432 56.858 55.300 0.209 0.000 1.093 338 M CB -0.373 32.306 32.600 0.131 0.000 1.401 338 M HN 0.210 nan 8.290 nan 0.000 0.440 339 E N -0.309 119.894 120.200 0.005 0.000 2.347 339 E HA -0.064 4.286 4.350 0.000 0.000 0.196 339 E C 1.923 178.430 176.600 -0.156 0.000 1.008 339 E CA 0.664 57.038 56.400 -0.044 0.000 0.852 339 E CB -0.054 29.655 29.700 0.015 0.000 0.783 339 E HN 0.589 nan 8.360 nan 0.000 0.505 340 G N -0.032 108.505 108.800 -0.439 0.000 2.880 340 G HA2 0.052 4.012 3.960 0.000 0.000 0.209 340 G HA3 0.052 4.012 3.960 0.000 0.000 0.209 340 G C 0.101 174.353 174.900 -1.080 0.000 1.157 340 G CA -0.045 44.485 45.100 -0.950 0.000 0.779 340 G HN 0.008 nan 8.290 nan 0.000 0.539 341 F N -1.846 118.131 119.950 0.046 0.000 2.591 341 F HA 0.364 4.892 4.527 0.000 0.000 0.309 341 F C -0.915 174.952 175.800 0.111 0.000 1.098 341 F CA -1.641 56.413 58.000 0.090 0.000 0.937 341 F CB 1.626 40.750 39.000 0.207 0.000 1.250 341 F HN -0.122 nan 8.300 nan 0.000 0.447 342 Y N 3.269 123.646 120.300 0.128 0.000 2.537 342 Y HA 0.444 4.994 4.550 0.000 0.000 0.339 342 Y C -0.511 175.270 175.900 -0.198 0.000 1.066 342 Y CA -0.880 57.198 58.100 -0.037 0.000 1.357 342 Y CB 0.445 38.852 38.460 -0.088 0.000 1.175 342 Y HN 0.280 nan 8.280 nan 0.000 0.525 343 V N 7.872 127.553 119.914 -0.389 0.000 2.293 343 V HA 0.223 4.343 4.120 0.000 0.000 0.275 343 V C -0.391 175.170 176.094 -0.888 0.000 1.021 343 V CA -1.022 60.829 62.300 -0.747 0.000 0.815 343 V CB 0.867 32.334 31.823 -0.592 0.000 1.025 343 V HN 0.497 nan 8.190 nan 0.000 0.448 344 V N 5.654 124.967 119.914 -1.002 0.000 2.432 344 V HA 0.318 4.438 4.120 0.000 0.000 0.271 344 V C -0.067 175.536 176.094 -0.819 0.000 1.046 344 V CA -0.052 61.759 62.300 -0.814 0.000 0.945 344 V CB 0.687 32.109 31.823 -0.669 0.000 0.992 344 V HN 0.701 nan 8.190 nan 0.000 0.471 345 F N 2.966 122.410 119.950 -0.843 0.000 2.467 345 F HA 0.261 4.788 4.527 0.000 0.000 0.349 345 F C 0.795 176.202 175.800 -0.654 0.000 1.182 345 F CA -0.461 56.945 58.000 -0.990 0.000 1.279 345 F CB 0.381 38.203 39.000 -1.963 0.000 1.626 345 F HN 0.450 nan 8.300 nan 0.000 0.596 346 D N 2.102 122.357 120.400 -0.242 0.000 2.558 346 D HA 0.103 4.743 4.640 0.000 0.000 0.221 346 D C 1.463 177.761 176.300 -0.004 0.000 1.143 346 D CA 0.062 53.994 54.000 -0.112 0.000 1.010 346 D CB 0.239 40.979 40.800 -0.099 0.000 1.068 346 D HN 0.366 nan 8.370 nan 0.000 0.511 347 R N 1.454 121.990 120.500 0.061 0.000 2.127 347 R HA -0.112 4.229 4.340 0.000 0.000 0.238 347 R C 2.070 178.462 176.300 0.153 0.000 1.134 347 R CA 1.424 57.650 56.100 0.210 0.000 0.975 347 R CB -0.007 30.461 30.300 0.280 0.000 0.865 347 R HN 0.363 nan 8.270 nan 0.000 0.447 348 A N 0.964 123.839 122.820 0.092 0.000 1.933 348 A HA -0.123 4.197 4.320 0.000 0.000 0.218 348 A C 1.712 179.308 177.584 0.020 0.000 1.175 348 A CA 1.202 53.275 52.037 0.061 0.000 0.628 348 A CB -0.108 18.917 19.000 0.042 0.000 0.814 348 A HN 0.208 nan 8.150 nan 0.000 0.444 349 R N -1.651 118.839 120.500 -0.017 0.000 2.509 349 R HA 0.220 4.560 4.340 0.000 0.000 0.300 349 R C -0.284 175.998 176.300 -0.031 0.000 0.985 349 R CA 0.092 56.158 56.100 -0.055 0.000 1.092 349 R CB 0.174 30.387 30.300 -0.145 0.000 1.237 349 R HN 0.439 nan 8.270 nan 0.000 0.546 350 K N 1.975 122.391 120.400 0.026 0.000 3.372 350 K HA -0.206 4.115 4.320 0.000 0.000 0.272 350 K C -1.166 175.475 176.600 0.068 0.000 1.037 350 K CA 0.738 57.065 56.287 0.068 0.000 0.777 350 K CB -0.656 31.869 32.500 0.043 0.000 1.347 350 K HN 0.506 nan 8.250 nan 0.000 0.460 351 R N 0.009 120.547 120.500 0.064 0.000 2.709 351 R HA 0.478 4.818 4.340 0.000 0.000 0.270 351 R C -1.144 175.173 176.300 0.027 0.000 1.038 351 R CA -1.144 55.001 56.100 0.075 0.000 0.872 351 R CB 0.955 31.283 30.300 0.045 0.000 1.259 351 R HN 0.062 nan 8.270 nan 0.000 0.473 352 I N 1.351 121.923 120.570 0.003 0.000 2.410 352 I HA 0.431 4.602 4.170 0.000 0.000 0.286 352 I C 0.046 175.960 176.117 -0.339 0.000 1.009 352 I CA -0.920 60.174 61.300 -0.343 0.000 1.111 352 I CB 2.053 39.797 38.000 -0.427 0.000 1.262 352 I HN 0.848 nan 8.210 nan 0.000 0.443 353 G N 5.840 114.251 108.800 -0.647 0.000 2.343 353 G HA2 0.663 4.624 3.960 0.000 0.000 0.319 353 G HA3 0.663 4.624 3.960 0.000 0.000 0.319 353 G C -1.205 173.132 174.900 -0.938 0.000 1.126 353 G CA -0.232 44.237 45.100 -1.052 0.000 0.889 353 G HN 0.344 nan 8.290 nan 0.000 0.457 354 F N 1.198 120.778 119.950 -0.616 0.000 2.469 354 F HA 0.707 5.235 4.527 0.000 0.000 0.332 354 F C 0.535 176.135 175.800 -0.334 0.000 1.103 354 F CA -0.416 57.333 58.000 -0.418 0.000 0.979 354 F CB 2.594 41.377 39.000 -0.362 0.000 1.137 354 F HN 0.662 nan 8.300 nan 0.000 0.463 355 A N 1.881 124.699 122.820 -0.004 0.000 2.539 355 A HA 0.727 5.047 4.320 0.000 0.000 0.296 355 A C -1.231 176.566 177.584 0.356 0.000 1.073 355 A CA -0.843 51.261 52.037 0.112 0.000 0.700 355 A CB 1.106 20.038 19.000 -0.113 0.000 1.296 355 A HN 0.454 nan 8.150 nan 0.000 0.405 356 V N 1.745 121.874 119.914 0.359 0.000 2.617 356 V HA 0.161 4.281 4.120 0.000 0.000 0.304 356 V C 1.196 177.451 176.094 0.268 0.000 1.040 356 V CA 0.633 63.103 62.300 0.284 0.000 1.149 356 V CB 1.094 33.023 31.823 0.176 0.000 0.914 356 V HN 0.923 nan 8.190 nan 0.000 0.487 357 S N 4.246 120.038 115.700 0.154 0.000 2.528 357 S HA 0.410 4.880 4.470 0.000 0.000 0.277 357 S C 1.210 175.989 174.600 0.300 0.000 1.297 357 S CA -0.170 58.159 58.200 0.215 0.000 1.052 357 S CB 1.309 64.586 63.200 0.129 0.000 0.917 357 S HN 0.969 nan 8.310 nan 0.000 0.492 358 A N 3.516 126.445 122.820 0.182 0.000 2.066 358 A HA -0.022 4.299 4.320 0.000 0.000 0.218 358 A C 2.007 179.635 177.584 0.073 0.000 1.157 358 A CA 1.207 53.313 52.037 0.115 0.000 0.670 358 A CB -1.063 17.956 19.000 0.032 0.000 0.804 358 A HN 1.242 nan 8.150 nan 0.000 0.453 359 c N 0.089 118.733 118.600 0.073 0.000 2.693 359 c HA 0.319 4.889 4.570 0.000 0.000 0.286 359 c C 0.944 175.050 174.090 0.027 0.000 1.277 359 c CA -0.267 56.075 56.329 0.022 0.000 1.705 359 c CB -2.095 40.421 42.510 0.011 0.000 1.879 359 c HN 0.650 nan 8.230 nan 0.000 0.607 360 H N 0.304 119.378 119.070 0.007 0.000 2.562 360 H HA 0.507 5.063 4.556 0.000 0.000 0.352 360 H C -0.774 174.558 175.328 0.008 0.000 1.125 360 H CA -0.377 55.663 56.048 -0.014 0.000 1.379 360 H CB 0.985 30.707 29.762 -0.067 0.000 1.464 360 H HN 0.131 nan 8.280 nan 0.000 0.563 361 V N 6.250 126.111 119.914 -0.088 0.000 2.508 361 V HA 0.162 4.282 4.120 0.000 0.000 0.281 361 V C 0.487 176.456 176.094 -0.208 0.000 1.041 361 V CA 0.185 62.340 62.300 -0.242 0.000 1.016 361 V CB -0.194 31.511 31.823 -0.196 0.000 0.984 361 V HN 1.006 nan 8.190 nan 0.000 0.478 362 H N 1.927 120.777 119.070 -0.367 0.000 3.014 362 H HA 0.464 5.020 4.556 0.000 0.000 0.337 362 H C -1.222 173.909 175.328 -0.330 0.000 1.320 362 H CA -1.081 54.764 56.048 -0.337 0.000 1.128 362 H CB 1.530 31.168 29.762 -0.207 0.000 1.862 362 H HN 0.641 nan 8.280 nan 0.000 0.536 363 D N -0.282 120.015 120.400 -0.171 0.000 2.433 363 D HA 0.020 4.660 4.640 0.000 0.000 0.255 363 D C 1.082 177.378 176.300 -0.007 0.000 1.226 363 D CA -0.710 53.224 54.000 -0.111 0.000 1.015 363 D CB 1.374 42.183 40.800 0.015 0.000 1.091 363 D HN 0.710 nan 8.370 nan 0.000 0.527 364 E N -0.917 119.204 120.200 -0.132 0.000 2.209 364 E HA -0.171 4.180 4.350 0.000 0.000 0.196 364 E C 0.902 177.288 176.600 -0.357 0.000 0.993 364 E CA 0.959 57.159 56.400 -0.333 0.000 0.819 364 E CB -0.062 29.232 29.700 -0.675 0.000 0.745 364 E HN 0.601 nan 8.360 nan 0.000 0.477 365 F N -0.576 119.408 119.950 0.057 0.000 2.717 365 F HA 0.285 4.812 4.527 0.000 0.000 0.295 365 F C 0.866 176.690 175.800 0.040 0.000 1.117 365 F CA -0.050 57.978 58.000 0.046 0.000 1.361 365 F CB 0.727 39.755 39.000 0.047 0.000 1.112 365 F HN -0.335 nan 8.300 nan 0.000 0.594 366 R N -0.278 120.332 120.500 0.184 0.000 2.564 366 R HA 0.405 4.746 4.340 0.000 0.000 0.284 366 R C -0.902 175.421 176.300 0.038 0.000 1.031 366 R CA -0.343 55.822 56.100 0.109 0.000 0.904 366 R CB 2.293 32.663 30.300 0.116 0.000 1.199 366 R HN -0.159 nan 8.270 nan 0.000 0.443 367 T N 0.656 115.195 114.554 -0.024 0.000 2.932 367 T HA 0.664 5.014 4.350 0.000 0.000 0.289 367 T C -0.163 174.531 174.700 -0.010 0.000 1.039 367 T CA -0.366 61.678 62.100 -0.094 0.000 1.024 367 T CB 1.479 70.222 68.868 -0.210 0.000 1.090 367 T HN 0.655 nan 8.240 nan 0.000 0.496 368 A N 1.794 124.583 122.820 -0.051 0.000 2.386 368 A HA 0.755 5.075 4.320 0.000 0.000 0.246 368 A C 0.341 177.874 177.584 -0.085 0.000 1.089 368 A CA 0.077 51.989 52.037 -0.208 0.000 0.790 368 A CB -0.361 18.242 19.000 -0.662 0.000 1.042 368 A HN 1.488 nan 8.150 nan 0.000 0.497 369 A N -0.613 122.259 122.820 0.086 0.000 2.594 369 A HA 0.626 4.947 4.320 0.000 0.000 0.295 369 A C -1.366 176.293 177.584 0.125 0.000 1.071 369 A CA -0.355 51.744 52.037 0.103 0.000 0.685 369 A CB 1.403 20.427 19.000 0.040 0.000 1.285 369 A HN 1.484 nan 8.150 nan 0.000 0.405 370 V N 1.827 121.781 119.914 0.067 0.000 2.439 370 V HA 0.437 4.557 4.120 0.000 0.000 0.277 370 V C -0.515 175.521 176.094 -0.097 0.000 1.008 370 V CA -0.214 62.068 62.300 -0.030 0.000 0.846 370 V CB 0.904 32.758 31.823 0.052 0.000 1.031 370 V HN 0.937 nan 8.190 nan 0.000 0.441 371 E N 1.998 122.070 120.200 -0.213 0.000 2.263 371 E HA 0.905 5.255 4.350 0.000 0.000 0.264 371 E C 0.141 176.377 176.600 -0.607 0.000 0.923 371 E CA -0.511 55.730 56.400 -0.264 0.000 0.802 371 E CB 2.700 32.372 29.700 -0.046 0.000 1.228 371 E HN 0.855 nan 8.360 nan 0.000 0.417 372 G N 1.280 109.579 108.800 -0.836 0.000 2.356 372 G HA2 0.407 4.367 3.960 0.000 0.000 0.294 372 G HA3 0.407 4.367 3.960 0.000 0.000 0.294 372 G C -2.977 171.566 174.900 -0.594 0.000 1.423 372 G CA -0.848 43.538 45.100 -1.191 0.000 0.806 372 G HN 0.370 nan 8.290 nan 0.000 0.527 373 P HA 0.818 nan 4.420 nan 0.000 0.283 373 P C -1.412 175.469 177.300 -0.700 0.000 1.278 373 P CA -0.780 62.092 63.100 -0.380 0.000 0.834 373 P CB 1.062 32.800 31.700 0.065 0.000 1.150 374 F N -1.516 118.451 119.950 0.027 0.000 2.540 374 F HA 0.310 4.837 4.527 0.000 0.000 0.317 374 F C 0.007 175.832 175.800 0.042 0.000 1.104 374 F CA -1.212 56.815 58.000 0.044 0.000 0.913 374 F CB 1.788 40.837 39.000 0.083 0.000 1.170 374 F HN -0.112 nan 8.300 nan 0.000 0.450 375 V N 2.469 122.499 119.914 0.193 0.000 2.446 375 V HA 0.219 4.339 4.120 0.000 0.000 0.276 375 V C -0.164 175.987 176.094 0.094 0.000 1.030 375 V CA 0.329 62.700 62.300 0.117 0.000 1.033 375 V CB 0.288 32.159 31.823 0.080 0.000 0.993 375 V HN 0.809 nan 8.190 nan 0.000 0.477 376 T N 6.834 121.433 114.554 0.076 0.000 2.890 376 T HA 0.530 4.880 4.350 0.000 0.000 0.295 376 T C -0.305 174.413 174.700 0.031 0.000 0.993 376 T CA -0.479 61.641 62.100 0.032 0.000 0.979 376 T CB 0.981 69.864 68.868 0.025 0.000 0.967 376 T HN 0.307 nan 8.240 nan 0.000 0.441 377 L N 2.438 123.670 121.223 0.016 0.000 2.418 377 L HA 0.361 4.701 4.340 0.000 0.000 0.265 377 L C 0.338 177.217 176.870 0.015 0.000 1.143 377 L CA -0.470 54.380 54.840 0.017 0.000 0.809 377 L CB 0.238 42.303 42.059 0.011 0.000 1.124 377 L HN 0.659 nan 8.230 nan 0.000 0.456 378 D N 1.389 121.800 120.400 0.019 0.000 2.772 378 D HA -0.219 4.421 4.640 0.000 0.000 0.233 378 D C 1.046 177.360 176.300 0.024 0.000 1.143 378 D CA 0.818 54.829 54.000 0.018 0.000 0.700 378 D CB -0.540 40.265 40.800 0.010 0.000 1.076 378 D HN 0.563 nan 8.370 nan 0.000 0.430 379 M N -0.518 119.102 119.600 0.033 0.000 2.213 379 M HA -0.137 4.343 4.480 0.000 0.000 0.263 379 M C 1.698 178.028 176.300 0.049 0.000 1.062 379 M CA 1.337 56.662 55.300 0.041 0.000 1.105 379 M CB -0.084 32.546 32.600 0.050 0.000 1.385 379 M HN 0.027 nan 8.290 nan 0.000 0.417 380 E N 0.308 120.536 120.200 0.046 0.000 2.512 380 E HA -0.109 4.242 4.350 0.000 0.000 0.195 380 E C 0.633 177.257 176.600 0.039 0.000 1.083 380 E CA 0.077 56.506 56.400 0.047 0.000 0.873 380 E CB 0.012 29.737 29.700 0.042 0.000 0.897 380 E HN 0.406 nan 8.360 nan 0.000 0.514 381 D N -0.491 119.929 120.400 0.033 0.000 2.323 381 D HA -0.057 4.583 4.640 0.000 0.000 0.209 381 D C 1.235 177.561 176.300 0.043 0.000 0.973 381 D CA 0.424 54.440 54.000 0.027 0.000 0.874 381 D CB 0.005 40.814 40.800 0.014 0.000 0.930 381 D HN 0.239 nan 8.370 nan 0.000 0.521 382 c N 0.982 119.618 118.600 0.059 0.000 2.522 382 c HA 0.234 4.804 4.570 0.000 0.000 0.271 382 c C 1.569 175.729 174.090 0.116 0.000 1.425 382 c CA -0.334 56.044 56.329 0.083 0.000 1.751 382 c CB -1.080 41.486 42.510 0.095 0.000 1.775 382 c HN 0.181 nan 8.230 nan 0.000 0.557 383 G N -1.116 107.752 108.800 0.113 0.000 2.420 383 G HA2 0.445 4.405 3.960 0.000 0.000 0.284 383 G HA3 0.445 4.405 3.960 0.000 0.000 0.284 383 G C -1.166 173.840 174.900 0.177 0.000 1.177 383 G CA -0.040 45.151 45.100 0.152 0.000 0.841 383 G HN 0.427 nan 8.290 nan 0.000 0.527 384 Y N 1.504 121.869 120.300 0.108 0.000 2.387 384 Y HA 0.528 5.078 4.550 0.000 0.000 0.336 384 Y C 0.089 176.058 175.900 0.115 0.000 1.067 384 Y CA -0.840 57.328 58.100 0.114 0.000 1.114 384 Y CB 1.420 39.995 38.460 0.192 0.000 1.208 384 Y HN 0.653 nan 8.280 nan 0.000 0.458 385 N N 0.000 118.272 118.700 -0.713 0.000 1.763 385 N HA 0.000 4.740 4.740 0.000 0.000 0.220 385 N CA 0.000 52.806 53.050 -0.408 0.000 0.885 385 N CB 0.000 38.357 38.487 -0.217 0.000 1.341 385 N HN 0.000 nan 8.380 nan 0.000 0.667