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 3nm3_1_C DATA FIRST_RESID 2 DATA SEQUENCE KFSKEQFDYS LYLVTDSGMI PEGKTLYGQV EAGLQNGVTL VQIREKDADT DATA SEQUENCE KFFIEEALQI KELCHAHNVP LIINDRIDVA MAIGADGIHV GQDDMPIPMI DATA SEQUENCE RKLVGPDMVI GWSVGFPEEV DELSKMGPDM VDYIGVGTLF PTLTKKNXXK DATA SEQUENCE XXMGTAGAIR VLDALERNNA HWCRTVGIGG LHPDNIERVL YQCVSSNGKR DATA SEQUENCE SLDGICVVSD IIASLDAAKS TKILRGLIDK TDYKFVNIGL STKNSLTTTD DATA SEQUENCE EIQSIISNTL KARPLVQHIT NKVHQNFGAN VTLALGSSPI MSEIQSEVND DATA SEQUENCE LAAIPHATLL LNTGSVAPPE MLKAAIRAYN DVKRPIVFDP VGXXATETRL DATA SEQUENCE LLNNKLLTFG QFSCIKGNSS EILGLAELXX XXXXXXXXXX XXSNELLIQA DATA SEQUENCE TKIVAFKYKT VAVCTGEFDF IADGTIEGKY SLSKGTNGTS VEDIPCVAVE DATA SEQUENCE AGPIXXXXXX XXXGCSLGST IACMIGGQPS EGNLFHAVVA GVMLYKAAGK DATA SEQUENCE IASEKCNGSG SFQVELIDAL YRLTRENTPV TWAPKLTHT 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.396 176.600 -0.340 0.000 0.988 2 K CA 0.000 56.191 56.287 -0.161 0.000 0.838 2 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 3 F N 0.659 120.579 119.950 -0.049 0.000 2.509 3 F HA 0.530 5.253 4.527 0.328 0.000 0.334 3 F C 0.733 176.608 175.800 0.123 0.000 1.060 3 F CA -0.737 57.234 58.000 -0.048 0.000 0.997 3 F CB 2.078 40.911 39.000 -0.277 0.000 1.271 3 F HN 0.331 nan 8.300 nan 0.000 0.488 4 S N 0.201 116.104 115.700 0.339 0.000 2.501 4 S HA 0.278 4.943 4.470 0.325 0.000 0.301 4 S C 0.778 175.619 174.600 0.401 0.000 1.096 4 S CA -0.748 57.629 58.200 0.295 0.000 1.063 4 S CB 1.203 64.504 63.200 0.168 0.000 1.042 4 S HN 0.669 nan 8.310 nan 0.000 0.494 5 K N 1.973 122.553 120.400 0.300 0.000 2.184 5 K HA -0.221 4.294 4.320 0.325 0.000 0.210 5 K C 0.543 177.327 176.600 0.305 0.000 1.048 5 K CA 2.127 58.544 56.287 0.217 0.000 0.931 5 K CB -0.154 32.400 32.500 0.089 0.000 0.718 5 K HN 0.581 nan 8.250 nan 0.000 0.465 6 E N 0.190 120.544 120.200 0.256 0.000 2.403 6 E HA -0.006 4.539 4.350 0.325 0.000 0.187 6 E C 0.683 177.415 176.600 0.220 0.000 1.073 6 E CA 0.245 56.776 56.400 0.218 0.000 0.888 6 E CB 0.431 30.223 29.700 0.153 0.000 1.035 6 E HN 0.300 nan 8.360 nan 0.000 0.471 7 Q N -0.747 119.224 119.800 0.286 0.000 2.217 7 Q HA 0.193 4.728 4.340 0.325 0.000 0.217 7 Q C -0.425 175.599 176.000 0.040 0.000 0.844 7 Q CA -0.267 55.642 55.803 0.176 0.000 0.957 7 Q CB 0.519 29.388 28.738 0.218 0.000 1.127 7 Q HN 0.209 nan 8.270 nan 0.000 0.503 8 F N 2.373 122.297 119.950 -0.043 0.000 2.468 8 F HA 0.052 4.773 4.527 0.323 0.000 0.356 8 F C 0.457 176.122 175.800 -0.226 0.000 1.167 8 F CA -0.693 57.147 58.000 -0.268 0.000 1.135 8 F CB 0.336 39.162 39.000 -0.290 0.000 1.197 8 F HN -0.116 nan 8.300 nan 0.000 0.569 9 D N 3.489 123.760 120.400 -0.215 0.000 2.393 9 D HA 0.019 4.854 4.640 0.325 0.000 0.232 9 D C 0.310 176.492 176.300 -0.196 0.000 1.192 9 D CA -0.047 53.891 54.000 -0.103 0.000 0.882 9 D CB 0.171 40.907 40.800 -0.107 0.000 1.038 9 D HN 0.387 nan 8.370 nan 0.000 0.499 10 Y N 1.899 122.145 120.300 -0.091 0.000 2.578 10 Y HA -0.019 4.725 4.550 0.323 0.000 0.297 10 Y C 2.341 178.215 175.900 -0.043 0.000 1.176 10 Y CA -0.044 57.986 58.100 -0.118 0.000 1.315 10 Y CB -0.089 38.321 38.460 -0.083 0.000 1.031 10 Y HN 0.306 nan 8.280 nan 0.000 0.524 11 S N 0.454 116.199 115.700 0.075 0.000 2.456 11 S HA -0.210 4.455 4.470 0.325 0.000 0.232 11 S C 0.592 175.228 174.600 0.060 0.000 1.046 11 S CA 1.123 59.361 58.200 0.064 0.000 1.175 11 S CB -0.552 62.667 63.200 0.032 0.000 1.129 11 S HN 0.253 nan 8.310 nan 0.000 0.420 12 L N 1.380 122.618 121.223 0.025 0.000 2.294 12 L HA 0.449 4.984 4.340 0.325 0.000 0.283 12 L C -1.400 175.505 176.870 0.058 0.000 1.015 12 L CA -0.554 54.306 54.840 0.034 0.000 0.831 12 L CB 0.847 42.909 42.059 0.004 0.000 1.217 12 L HN 0.283 nan 8.230 nan 0.000 0.420 13 Y N 6.106 126.366 120.300 -0.066 0.000 2.369 13 Y HA 0.496 5.243 4.550 0.328 0.000 0.337 13 Y C -1.258 174.593 175.900 -0.082 0.000 0.961 13 Y CA -1.569 56.477 58.100 -0.090 0.000 1.186 13 Y CB 1.494 39.912 38.460 -0.070 0.000 1.139 13 Y HN 0.615 nan 8.280 nan 0.000 0.494 14 L N 7.588 128.968 121.223 0.262 0.000 2.265 14 L HA 0.598 5.133 4.340 0.325 0.000 0.289 14 L C -1.298 175.612 176.870 0.067 0.000 1.033 14 L CA -0.317 54.570 54.840 0.078 0.000 0.814 14 L CB 0.760 42.827 42.059 0.013 0.000 1.203 14 L HN 0.370 nan 8.230 nan 0.000 0.423 15 V N 3.626 123.509 119.914 -0.052 0.000 2.539 15 V HA 0.558 4.873 4.120 0.325 0.000 0.292 15 V C 0.539 176.609 176.094 -0.040 0.000 1.045 15 V CA -0.282 61.981 62.300 -0.061 0.000 0.945 15 V CB 1.707 33.434 31.823 -0.160 0.000 0.993 15 V HN 0.886 nan 8.190 nan 0.000 0.464 16 T N 0.236 114.779 114.554 -0.018 0.000 2.943 16 T HA 0.664 5.209 4.350 0.325 0.000 0.284 16 T C -0.909 173.776 174.700 -0.025 0.000 1.015 16 T CA -0.666 61.422 62.100 -0.020 0.000 1.042 16 T CB 1.787 70.647 68.868 -0.014 0.000 1.055 16 T HN 0.659 nan 8.240 nan 0.000 0.500 17 D N 0.252 120.640 120.400 -0.020 0.000 2.616 17 D HA 0.407 5.242 4.640 0.325 0.000 0.238 17 D C 0.837 177.134 176.300 -0.006 0.000 1.354 17 D CA -0.386 53.603 54.000 -0.018 0.000 0.970 17 D CB 1.983 42.773 40.800 -0.017 0.000 1.369 17 D HN 0.444 nan 8.370 nan 0.000 0.585 18 S N 2.010 117.709 115.700 -0.002 0.000 2.354 18 S HA -0.058 4.607 4.470 0.325 0.000 0.219 18 S C 1.707 176.316 174.600 0.015 0.000 1.035 18 S CA 1.419 59.634 58.200 0.026 0.000 1.037 18 S CB -0.278 62.956 63.200 0.057 0.000 0.956 18 S HN 0.587 nan 8.310 nan 0.000 0.428 19 G N 0.597 109.396 108.800 -0.001 0.000 3.471 19 G HA2 0.326 4.481 3.960 0.325 0.000 0.254 19 G HA3 0.326 4.481 3.960 0.325 0.000 0.254 19 G C 0.312 175.209 174.900 -0.004 0.000 1.199 19 G CA -0.146 44.950 45.100 -0.007 0.000 1.683 19 G HN 0.539 nan 8.290 nan 0.000 0.625 20 M N -0.177 119.423 119.600 0.001 0.000 2.215 20 M HA 0.394 5.069 4.480 0.325 0.000 0.391 20 M C -0.450 175.853 176.300 0.005 0.000 0.914 20 M CA -0.082 55.219 55.300 0.002 0.000 1.035 20 M CB 0.597 33.198 32.600 0.001 0.000 1.944 20 M HN -0.028 nan 8.290 nan 0.000 0.656 21 I N 3.211 123.786 120.570 0.008 0.000 2.575 21 I HA 0.274 4.639 4.170 0.325 0.000 0.285 21 I C -1.997 174.126 176.117 0.010 0.000 1.085 21 I CA -1.778 59.529 61.300 0.012 0.000 1.403 21 I CB 0.381 38.393 38.000 0.020 0.000 1.409 21 I HN 0.091 nan 8.210 nan 0.000 0.557 22 P HA 0.096 nan 4.420 nan 0.000 0.271 22 P C -0.757 176.549 177.300 0.010 0.000 1.218 22 P CA -0.379 62.725 63.100 0.008 0.000 0.780 22 P CB 0.385 32.089 31.700 0.007 0.000 0.901 23 E N 0.946 121.150 120.200 0.007 0.000 2.480 23 E HA 0.235 4.780 4.350 0.325 0.000 0.258 23 E C 1.051 177.657 176.600 0.010 0.000 0.984 23 E CA 0.992 57.396 56.400 0.008 0.000 0.930 23 E CB -0.172 29.531 29.700 0.004 0.000 0.936 23 E HN 0.800 nan 8.360 nan 0.000 0.466 24 G N 3.311 112.119 108.800 0.013 0.000 2.253 24 G HA2 -0.220 3.935 3.960 0.325 0.000 0.209 24 G HA3 -0.220 3.935 3.960 0.325 0.000 0.209 24 G C 0.150 175.064 174.900 0.022 0.000 0.997 24 G CA -0.199 44.910 45.100 0.015 0.000 0.640 24 G HN 0.431 nan 8.290 nan 0.000 0.496 25 K N 0.482 120.896 120.400 0.025 0.000 2.306 25 K HA 0.737 5.252 4.320 0.325 0.000 0.236 25 K C -0.052 176.574 176.600 0.044 0.000 1.013 25 K CA -0.141 56.166 56.287 0.033 0.000 0.857 25 K CB 1.822 34.338 32.500 0.026 0.000 1.214 25 K HN 0.259 nan 8.250 nan 0.000 0.449 26 T N -1.606 112.985 114.554 0.061 0.000 2.930 26 T HA 0.255 4.800 4.350 0.325 0.000 0.290 26 T C 0.587 175.336 174.700 0.082 0.000 1.052 26 T CA -0.870 61.279 62.100 0.083 0.000 1.017 26 T CB 1.157 70.094 68.868 0.115 0.000 1.137 26 T HN 0.372 nan 8.240 nan 0.000 0.511 27 L N 0.147 121.426 121.223 0.094 0.000 2.141 27 L HA 0.115 4.650 4.340 0.325 0.000 0.209 27 L C 2.132 179.043 176.870 0.068 0.000 1.094 27 L CA 1.520 56.401 54.840 0.068 0.000 0.763 27 L CB -1.159 40.944 42.059 0.073 0.000 0.908 27 L HN 0.829 nan 8.230 nan 0.000 0.437 28 Y N -0.077 120.226 120.300 0.004 0.000 2.145 28 Y HA -0.126 4.620 4.550 0.327 0.000 0.286 28 Y C 2.328 178.225 175.900 -0.005 0.000 1.145 28 Y CA 1.956 60.054 58.100 -0.003 0.000 1.148 28 Y CB -0.675 37.787 38.460 0.003 0.000 0.981 28 Y HN 0.200 nan 8.280 nan 0.000 0.507 29 G N -0.512 108.386 108.800 0.162 0.000 2.422 29 G HA2 -0.225 3.930 3.960 0.325 0.000 0.218 29 G HA3 -0.225 3.930 3.960 0.325 0.000 0.218 29 G C 1.434 176.325 174.900 -0.014 0.000 1.146 29 G CA 0.860 46.011 45.100 0.086 0.000 0.769 29 G HN 0.334 nan 8.290 nan 0.000 0.547 30 Q N 0.194 119.980 119.800 -0.023 0.000 2.049 30 Q HA 0.007 4.542 4.340 0.325 0.000 0.198 30 Q C 2.969 178.912 176.000 -0.094 0.000 0.971 30 Q CA 0.891 56.668 55.803 -0.043 0.000 0.833 30 Q CB -0.905 27.818 28.738 -0.024 0.000 0.896 30 Q HN 0.386 nan 8.270 nan 0.000 0.434 31 V N 1.558 121.391 119.914 -0.135 0.000 2.720 31 V HA -0.215 4.100 4.120 0.325 0.000 0.256 31 V C 2.248 178.180 176.094 -0.271 0.000 1.082 31 V CA 1.851 64.039 62.300 -0.187 0.000 1.101 31 V CB -0.483 31.219 31.823 -0.202 0.000 0.693 31 V HN 0.423 nan 8.190 nan 0.000 0.479 32 E N 0.502 120.516 120.200 -0.311 0.000 2.076 32 E HA -0.131 4.414 4.350 0.325 0.000 0.190 32 E C 2.290 178.768 176.600 -0.204 0.000 0.979 32 E CA 1.020 57.229 56.400 -0.317 0.000 0.807 32 E CB -0.199 29.338 29.700 -0.271 0.000 0.761 32 E HN 0.524 nan 8.360 nan 0.000 0.454 33 A N 0.847 123.593 122.820 -0.123 0.000 1.940 33 A HA -0.140 4.375 4.320 0.325 0.000 0.219 33 A C 2.350 179.880 177.584 -0.090 0.000 1.176 33 A CA 1.864 53.856 52.037 -0.075 0.000 0.631 33 A CB -1.133 17.840 19.000 -0.045 0.000 0.814 33 A HN 0.454 nan 8.150 nan 0.000 0.446 34 G N -0.678 108.052 108.800 -0.117 0.000 2.430 34 G HA2 -0.017 4.138 3.960 0.325 0.000 0.216 34 G HA3 -0.017 4.138 3.960 0.325 0.000 0.216 34 G C 1.483 176.301 174.900 -0.137 0.000 1.146 34 G CA 0.750 45.787 45.100 -0.106 0.000 0.793 34 G HN 0.429 nan 8.290 nan 0.000 0.537 35 L N -0.099 120.983 121.223 -0.235 0.000 2.201 35 L HA -0.059 4.477 4.340 0.325 0.000 0.212 35 L C 2.987 179.737 176.870 -0.200 0.000 1.105 35 L CA 0.827 55.474 54.840 -0.321 0.000 0.775 35 L CB -0.209 41.421 42.059 -0.715 0.000 0.913 35 L HN 0.282 nan 8.230 nan 0.000 0.440 36 Q N -0.346 119.373 119.800 -0.135 0.000 2.311 36 Q HA -0.025 4.510 4.340 0.325 0.000 0.203 36 Q C 0.785 176.787 176.000 0.003 0.000 0.954 36 Q CA 0.716 56.523 55.803 0.006 0.000 0.885 36 Q CB 0.193 28.947 28.738 0.028 0.000 0.963 36 Q HN 0.576 nan 8.270 nan 0.000 0.471 37 N N -0.547 118.137 118.700 -0.026 0.000 2.338 37 N HA 0.180 5.115 4.740 0.325 0.000 0.251 37 N C 0.256 175.753 175.510 -0.022 0.000 1.199 37 N CA 0.548 53.588 53.050 -0.016 0.000 0.879 37 N CB 1.867 40.344 38.487 -0.017 0.000 1.159 37 N HN 0.216 nan 8.380 nan 0.000 0.514 38 G N 0.618 109.400 108.800 -0.030 0.000 2.145 38 G HA2 -0.120 4.035 3.960 0.325 0.000 0.203 38 G HA3 -0.120 4.035 3.960 0.325 0.000 0.203 38 G C 0.436 175.301 174.900 -0.059 0.000 1.096 38 G CA 0.020 45.099 45.100 -0.034 0.000 1.282 38 G HN 0.651 nan 8.290 nan 0.000 0.474 39 V N 0.475 120.356 119.914 -0.056 0.000 5.482 39 V HA -0.049 4.266 4.120 0.325 0.000 0.262 39 V C 1.955 177.989 176.094 -0.100 0.000 0.664 39 V CA 3.298 65.557 62.300 -0.068 0.000 0.609 39 V CB -2.255 29.517 31.823 -0.086 0.000 0.306 39 V HN 2.645 nan 8.190 nan 0.000 0.731 40 T N -1.776 112.716 114.554 -0.104 0.000 3.320 40 T HA 0.463 5.008 4.350 0.325 0.000 0.258 40 T C 0.237 174.773 174.700 -0.273 0.000 1.176 40 T CA 1.122 63.129 62.100 -0.156 0.000 1.037 40 T CB 0.176 68.968 68.868 -0.126 0.000 0.958 40 T HN 2.135 nan 8.240 nan 0.000 0.545 41 L N -0.118 120.942 121.223 -0.272 0.000 2.591 41 L HA 0.672 5.207 4.340 0.325 0.000 0.257 41 L C -1.839 174.897 176.870 -0.222 0.000 0.935 41 L CA -0.875 53.717 54.840 -0.412 0.000 0.873 41 L CB 2.169 43.766 42.059 -0.769 0.000 1.397 41 L HN -0.050 nan 8.230 nan 0.000 0.414 42 V N 3.553 123.365 119.914 -0.170 0.000 2.789 42 V HA 0.644 4.959 4.120 0.325 0.000 0.311 42 V C -0.849 175.317 176.094 0.119 0.000 1.073 42 V CA -0.478 61.829 62.300 0.011 0.000 0.921 42 V CB 1.877 33.680 31.823 -0.032 0.000 1.009 42 V HN 0.873 nan 8.190 nan 0.000 0.426 43 Q N 3.500 123.429 119.800 0.216 0.000 2.365 43 Q HA 0.672 5.207 4.340 0.325 0.000 0.269 43 Q C -1.674 174.402 176.000 0.126 0.000 1.061 43 Q CA -0.668 55.266 55.803 0.219 0.000 0.816 43 Q CB 2.232 31.136 28.738 0.276 0.000 1.325 43 Q HN 0.744 nan 8.270 nan 0.000 0.446 44 I N 3.516 124.172 120.570 0.142 0.000 2.336 44 I HA 0.432 4.797 4.170 0.325 0.000 0.292 44 I C -0.257 175.926 176.117 0.110 0.000 0.991 44 I CA -0.544 60.822 61.300 0.110 0.000 1.227 44 I CB 1.470 39.561 38.000 0.151 0.000 1.366 44 I HN 0.535 nan 8.210 nan 0.000 0.466 45 R N 5.835 126.337 120.500 0.003 0.000 2.422 45 R HA 0.335 4.870 4.340 0.325 0.000 0.307 45 R C -1.293 174.925 176.300 -0.137 0.000 1.004 45 R CA -0.454 55.637 56.100 -0.014 0.000 0.882 45 R CB 1.015 31.317 30.300 0.003 0.000 1.164 45 R HN 0.500 nan 8.270 nan 0.000 0.489 46 E N 3.923 123.960 120.200 -0.271 0.000 2.216 46 E HA 0.197 4.742 4.350 0.325 0.000 0.260 46 E C -0.498 176.033 176.600 -0.115 0.000 0.880 46 E CA -0.547 55.659 56.400 -0.324 0.000 0.765 46 E CB 2.052 31.291 29.700 -0.768 0.000 1.174 46 E HN 0.527 nan 8.360 nan 0.000 0.417 47 K N 1.120 121.499 120.400 -0.035 0.000 2.373 47 K HA 0.150 4.665 4.320 0.325 0.000 0.202 47 K C -0.218 176.400 176.600 0.031 0.000 1.025 47 K CA 0.080 56.384 56.287 0.028 0.000 1.115 47 K CB 0.934 33.451 32.500 0.029 0.000 0.858 47 K HN 0.220 nan 8.250 nan 0.000 0.525 48 D N -0.087 120.320 120.400 0.011 0.000 2.123 48 D HA 0.082 4.917 4.640 0.325 0.000 0.323 48 D C 0.227 176.542 176.300 0.025 0.000 1.075 48 D CA 0.029 54.039 54.000 0.016 0.000 0.892 48 D CB 0.353 41.149 40.800 -0.006 0.000 1.716 48 D HN 0.069 nan 8.370 nan 0.000 0.531 49 A N 1.299 124.132 122.820 0.022 0.000 2.466 49 A HA 0.136 4.651 4.320 0.325 0.000 0.238 49 A C 0.134 177.807 177.584 0.149 0.000 1.074 49 A CA 0.063 52.140 52.037 0.066 0.000 0.774 49 A CB 0.140 19.242 19.000 0.170 0.000 1.015 49 A HN -0.089 nan 8.150 nan 0.000 0.498 50 D N 0.988 121.474 120.400 0.142 0.000 2.571 50 D HA 0.026 4.861 4.640 0.325 0.000 0.231 50 D C 1.668 178.127 176.300 0.266 0.000 1.133 50 D CA 1.398 55.500 54.000 0.170 0.000 0.862 50 D CB 0.726 41.614 40.800 0.147 0.000 1.179 50 D HN 0.696 nan 8.370 nan 0.000 0.474 51 T N -0.133 114.552 114.554 0.219 0.000 3.155 51 T HA -0.113 4.432 4.350 0.325 0.000 0.264 51 T C 1.302 176.113 174.700 0.184 0.000 1.160 51 T CA 0.869 63.108 62.100 0.232 0.000 1.075 51 T CB 0.133 69.072 68.868 0.119 0.000 0.921 51 T HN 0.347 nan 8.240 nan 0.000 0.533 52 K N -0.373 120.144 120.400 0.195 0.000 2.172 52 K HA 0.181 4.696 4.320 0.325 0.000 0.203 52 K C 1.743 178.466 176.600 0.203 0.000 1.040 52 K CA 0.306 56.688 56.287 0.158 0.000 0.974 52 K CB -0.300 32.276 32.500 0.126 0.000 0.857 52 K HN 0.310 nan 8.250 nan 0.000 0.464 53 F N 1.132 121.148 119.950 0.110 0.000 2.307 53 F HA -0.166 4.555 4.527 0.324 0.000 0.301 53 F C 1.637 177.534 175.800 0.162 0.000 1.076 53 F CA 0.839 58.899 58.000 0.100 0.000 1.383 53 F CB -0.082 38.954 39.000 0.061 0.000 1.055 53 F HN 0.087 nan 8.300 nan 0.000 0.526 54 F N 1.213 121.204 119.950 0.067 0.000 2.084 54 F HA -0.158 4.564 4.527 0.325 0.000 0.296 54 F C 2.073 177.813 175.800 -0.100 0.000 1.111 54 F CA 1.524 59.515 58.000 -0.014 0.000 1.224 54 F CB -0.881 38.161 39.000 0.071 0.000 0.991 54 F HN -0.030 nan 8.300 nan 0.000 0.471 55 I N -0.027 120.658 120.570 0.191 0.000 2.286 55 I HA -0.272 4.093 4.170 0.325 0.000 0.248 55 I C 2.159 178.276 176.117 -0.001 0.000 1.115 55 I CA 1.526 62.846 61.300 0.034 0.000 1.392 55 I CB -0.630 37.363 38.000 -0.012 0.000 1.065 55 I HN 0.215 nan 8.210 nan 0.000 0.418 56 E N 0.644 120.817 120.200 -0.046 0.000 2.072 56 E HA -0.250 4.295 4.350 0.325 0.000 0.191 56 E C 2.059 178.575 176.600 -0.140 0.000 0.985 56 E CA 1.028 57.375 56.400 -0.088 0.000 0.801 56 E CB -0.094 29.552 29.700 -0.090 0.000 0.750 56 E HN 0.463 nan 8.360 nan 0.000 0.452 57 E N 0.597 120.631 120.200 -0.277 0.000 2.152 57 E HA -0.143 4.403 4.350 0.325 0.000 0.192 57 E C 2.014 178.572 176.600 -0.070 0.000 0.983 57 E CA 0.703 56.942 56.400 -0.268 0.000 0.818 57 E CB 0.022 29.398 29.700 -0.541 0.000 0.758 57 E HN 0.210 nan 8.360 nan 0.000 0.467 58 A N 1.136 123.966 122.820 0.016 0.000 1.858 58 A HA -0.169 4.346 4.320 0.325 0.000 0.216 58 A C 2.166 179.759 177.584 0.016 0.000 1.190 58 A CA 1.170 53.253 52.037 0.076 0.000 0.617 58 A CB -0.706 18.371 19.000 0.129 0.000 0.827 58 A HN 0.272 nan 8.150 nan 0.000 0.443 59 L N -0.906 120.313 121.223 -0.006 0.000 2.017 59 L HA -0.240 4.295 4.340 0.325 0.000 0.208 59 L C 2.923 179.790 176.870 -0.005 0.000 1.073 59 L CA 1.806 56.633 54.840 -0.020 0.000 0.745 59 L CB -0.628 41.418 42.059 -0.022 0.000 0.894 59 L HN 0.590 nan 8.230 nan 0.000 0.432 60 Q N 0.518 120.323 119.800 0.008 0.000 2.135 60 Q HA -0.227 4.308 4.340 0.325 0.000 0.204 60 Q C 2.264 178.353 176.000 0.148 0.000 0.981 60 Q CA 1.680 57.516 55.803 0.055 0.000 0.856 60 Q CB 0.001 28.758 28.738 0.031 0.000 0.902 60 Q HN 0.559 nan 8.270 nan 0.000 0.425 61 I N 0.159 120.787 120.570 0.097 0.000 2.500 61 I HA -0.187 4.178 4.170 0.325 0.000 0.252 61 I C 2.439 178.563 176.117 0.012 0.000 1.142 61 I CA 0.642 61.982 61.300 0.067 0.000 1.451 61 I CB -0.195 37.816 38.000 0.018 0.000 1.093 61 I HN 0.189 nan 8.210 nan 0.000 0.430 62 K N 1.300 121.683 120.400 -0.028 0.000 2.152 62 K HA -0.219 4.296 4.320 0.325 0.000 0.206 62 K C 1.831 178.354 176.600 -0.129 0.000 1.048 62 K CA 1.506 57.708 56.287 -0.142 0.000 0.933 62 K CB 0.095 32.454 32.500 -0.235 0.000 0.721 62 K HN 0.340 nan 8.250 nan 0.000 0.447 63 E N 0.774 120.965 120.200 -0.014 0.000 2.015 63 E HA -0.198 4.347 4.350 0.325 0.000 0.191 63 E C 2.078 178.759 176.600 0.134 0.000 0.991 63 E CA 1.054 57.493 56.400 0.066 0.000 0.802 63 E CB -0.165 29.587 29.700 0.086 0.000 0.759 63 E HN 0.267 nan 8.360 nan 0.000 0.447 64 L N 0.878 122.195 121.223 0.156 0.000 2.034 64 L HA -0.340 4.195 4.340 0.325 0.000 0.217 64 L C 2.428 179.384 176.870 0.143 0.000 1.077 64 L CA 1.559 56.474 54.840 0.125 0.000 0.769 64 L CB -0.288 41.687 42.059 -0.141 0.000 0.890 64 L HN 0.399 nan 8.230 nan 0.000 0.435 65 C N -1.161 118.187 119.300 0.079 0.000 2.548 65 C HA -0.186 4.469 4.460 0.325 0.000 0.284 65 C C 2.511 177.657 174.990 0.260 0.000 1.252 65 C CA 0.683 59.770 59.018 0.114 0.000 1.725 65 C CB -1.416 26.367 27.740 0.072 0.000 2.098 65 C HN 0.580 nan 8.230 nan 0.000 0.471 66 H N 0.950 120.083 119.070 0.105 0.000 2.472 66 H HA -0.128 4.623 4.556 0.324 0.000 0.296 66 H C 2.216 177.598 175.328 0.091 0.000 1.120 66 H CA 1.806 57.925 56.048 0.120 0.000 1.250 66 H CB -0.662 29.151 29.762 0.084 0.000 1.366 66 H HN 0.539 nan 8.280 nan 0.000 0.524 67 A N -0.204 122.745 122.820 0.215 0.000 1.929 67 A HA -0.136 4.379 4.320 0.325 0.000 0.216 67 A C 1.366 178.951 177.584 0.002 0.000 1.176 67 A CA 1.275 53.368 52.037 0.093 0.000 0.628 67 A CB -0.366 18.685 19.000 0.085 0.000 0.816 67 A HN 0.472 nan 8.150 nan 0.000 0.444 68 H N -0.935 118.161 119.070 0.044 0.000 2.555 68 H HA 0.149 4.900 4.556 0.326 0.000 0.283 68 H C 0.581 175.926 175.328 0.028 0.000 1.037 68 H CA 0.357 56.416 56.048 0.018 0.000 1.169 68 H CB -0.322 29.436 29.762 -0.007 0.000 1.375 68 H HN 0.601 nan 8.280 nan 0.000 0.582 69 N N 0.243 119.026 118.700 0.138 0.000 2.727 69 N HA -0.195 4.740 4.740 0.325 0.000 0.249 69 N C -1.096 174.552 175.510 0.230 0.000 1.048 69 N CA 0.716 53.867 53.050 0.168 0.000 0.714 69 N CB -1.105 37.433 38.487 0.086 0.000 0.959 69 N HN 0.259 nan 8.380 nan 0.000 0.544 70 V N 0.206 120.206 119.914 0.143 0.000 2.540 70 V HA 0.751 5.066 4.120 0.325 0.000 0.302 70 V C -2.242 173.707 176.094 -0.242 0.000 1.035 70 V CA -1.914 60.291 62.300 -0.158 0.000 0.873 70 V CB 1.779 33.520 31.823 -0.136 0.000 0.992 70 V HN 0.087 nan 8.190 nan 0.000 0.428 71 P HA 0.292 nan 4.420 nan 0.000 0.270 71 P C -1.313 175.866 177.300 -0.202 0.000 1.223 71 P CA -0.113 62.595 63.100 -0.653 0.000 0.785 71 P CB 0.558 31.438 31.700 -1.367 0.000 0.923 72 L N 2.481 123.714 121.223 0.015 0.000 2.381 72 L HA 0.523 5.058 4.340 0.325 0.000 0.274 72 L C -1.099 175.844 176.870 0.121 0.000 0.988 72 L CA -0.275 54.596 54.840 0.052 0.000 0.824 72 L CB 0.892 42.982 42.059 0.051 0.000 1.263 72 L HN 0.221 nan 8.230 nan 0.000 0.410 73 I N 4.926 125.582 120.570 0.143 0.000 2.750 73 I HA 0.512 4.877 4.170 0.325 0.000 0.308 73 I C -0.696 175.555 176.117 0.224 0.000 1.016 73 I CA -0.854 60.577 61.300 0.219 0.000 1.098 73 I CB 2.140 40.319 38.000 0.298 0.000 1.279 73 I HN 0.468 nan 8.210 nan 0.000 0.454 74 I N 3.631 124.341 120.570 0.234 0.000 2.499 74 I HA 0.261 4.626 4.170 0.325 0.000 0.288 74 I C -0.776 175.493 176.117 0.253 0.000 1.048 74 I CA -0.447 60.993 61.300 0.234 0.000 1.062 74 I CB 1.956 40.053 38.000 0.161 0.000 1.238 74 I HN 0.600 nan 8.210 nan 0.000 0.426 75 N N 5.990 124.860 118.700 0.284 0.000 2.442 75 N HA 0.301 5.236 4.740 0.325 0.000 0.274 75 N C -1.450 174.227 175.510 0.279 0.000 1.002 75 N CA -0.427 52.783 53.050 0.268 0.000 0.910 75 N CB 1.654 40.297 38.487 0.260 0.000 1.244 75 N HN 0.637 nan 8.380 nan 0.000 0.492 76 D N 1.753 122.297 120.400 0.240 0.000 2.785 76 D HA 0.190 5.025 4.640 0.325 0.000 0.324 76 D C -0.487 175.883 176.300 0.115 0.000 1.523 76 D CA -0.325 53.778 54.000 0.172 0.000 0.789 76 D CB 0.148 41.042 40.800 0.156 0.000 1.171 76 D HN 0.313 nan 8.370 nan 0.000 0.447 77 R N 0.603 121.157 120.500 0.091 0.000 2.229 77 R HA 0.370 4.905 4.340 0.325 0.000 0.328 77 R C 0.364 176.651 176.300 -0.022 0.000 1.009 77 R CA -0.735 55.371 56.100 0.011 0.000 0.864 77 R CB 1.330 31.590 30.300 -0.067 0.000 1.085 77 R HN -0.037 nan 8.270 nan 0.000 0.453 78 I N 2.667 123.231 120.570 -0.010 0.000 2.202 78 I HA -0.257 4.109 4.170 0.325 0.000 0.242 78 I C 1.760 177.857 176.117 -0.033 0.000 1.091 78 I CA 1.534 62.826 61.300 -0.012 0.000 1.368 78 I CB -0.469 37.526 38.000 -0.008 0.000 1.058 78 I HN 0.647 nan 8.210 nan 0.000 0.410 79 D N 0.511 120.884 120.400 -0.045 0.000 2.106 79 D HA -0.186 4.649 4.640 0.325 0.000 0.191 79 D C 2.037 178.285 176.300 -0.087 0.000 0.997 79 D CA 1.487 55.454 54.000 -0.054 0.000 0.834 79 D CB -1.144 39.627 40.800 -0.049 0.000 0.956 79 D HN 0.192 nan 8.370 nan 0.000 0.448 80 V N 0.972 120.793 119.914 -0.155 0.000 2.324 80 V HA -0.277 4.038 4.120 0.325 0.000 0.250 80 V C 2.707 178.713 176.094 -0.146 0.000 1.060 80 V CA 2.021 64.180 62.300 -0.235 0.000 1.042 80 V CB -1.146 30.358 31.823 -0.531 0.000 0.650 80 V HN 0.455 nan 8.190 nan 0.000 0.450 81 A N -0.581 122.183 122.820 -0.093 0.000 1.858 81 A HA -0.235 4.281 4.320 0.325 0.000 0.216 81 A C 2.262 179.841 177.584 -0.007 0.000 1.190 81 A CA 2.312 54.335 52.037 -0.023 0.000 0.617 81 A CB -0.502 18.507 19.000 0.015 0.000 0.827 81 A HN 0.472 nan 8.150 nan 0.000 0.443 82 M N -0.490 119.102 119.600 -0.013 0.000 2.065 82 M HA -0.185 4.490 4.480 0.325 0.000 0.259 82 M C 2.522 178.816 176.300 -0.010 0.000 1.069 82 M CA 1.656 56.953 55.300 -0.004 0.000 1.110 82 M CB -0.428 32.167 32.600 -0.009 0.000 1.328 82 M HN 0.480 nan 8.290 nan 0.000 0.405 83 A N 0.383 123.185 122.820 -0.029 0.000 1.978 83 A HA -0.146 4.369 4.320 0.325 0.000 0.220 83 A C 1.891 179.460 177.584 -0.025 0.000 1.170 83 A CA 1.748 53.767 52.037 -0.030 0.000 0.636 83 A CB -0.982 17.990 19.000 -0.047 0.000 0.810 83 A HN 0.737 nan 8.150 nan 0.000 0.448 84 I N -4.635 115.918 120.570 -0.028 0.000 3.941 84 I HA 0.522 4.887 4.170 0.325 0.000 0.335 84 I C 0.862 176.979 176.117 0.000 0.000 1.402 84 I CA 0.381 61.669 61.300 -0.021 0.000 1.112 84 I CB -0.125 37.855 38.000 -0.034 0.000 1.043 84 I HN 0.308 nan 8.210 nan 0.000 0.395 85 G N 2.180 110.991 108.800 0.018 0.000 2.359 85 G HA2 -0.152 4.003 3.960 0.325 0.000 0.298 85 G HA3 -0.152 4.003 3.960 0.325 0.000 0.298 85 G C 0.275 175.221 174.900 0.076 0.000 1.030 85 G CA 0.215 45.344 45.100 0.049 0.000 1.149 85 G HN 0.974 nan 8.290 nan 0.000 0.512 86 A N -0.377 122.488 122.820 0.075 0.000 2.287 86 A HA 0.679 5.195 4.320 0.325 0.000 0.273 86 A C 1.142 178.827 177.584 0.168 0.000 1.091 86 A CA 0.232 52.333 52.037 0.107 0.000 0.817 86 A CB 0.586 19.638 19.000 0.086 0.000 1.069 86 A HN 0.276 nan 8.150 nan 0.000 0.492 87 D N -0.184 120.351 120.400 0.226 0.000 2.346 87 D HA 0.269 5.104 4.640 0.325 0.000 0.206 87 D C 0.780 177.270 176.300 0.316 0.000 1.001 87 D CA 1.531 55.721 54.000 0.317 0.000 0.871 87 D CB 0.614 41.640 40.800 0.377 0.000 0.943 87 D HN 0.736 nan 8.370 nan 0.000 0.518 88 G N 0.610 109.556 108.800 0.242 0.000 2.495 88 G HA2 0.518 4.673 3.960 0.325 0.000 0.294 88 G HA3 0.518 4.673 3.960 0.325 0.000 0.294 88 G C -1.821 173.197 174.900 0.196 0.000 1.397 88 G CA -0.800 44.419 45.100 0.198 0.000 0.790 88 G HN 0.094 nan 8.290 nan 0.000 0.486 89 I N -2.205 118.476 120.570 0.186 0.000 2.571 89 I HA 0.588 4.953 4.170 0.325 0.000 0.286 89 I C -1.140 175.099 176.117 0.203 0.000 1.134 89 I CA -0.970 60.441 61.300 0.185 0.000 1.052 89 I CB 2.036 40.099 38.000 0.105 0.000 1.237 89 I HN 0.595 nan 8.210 nan 0.000 0.435 90 H N 5.867 125.052 119.070 0.192 0.000 2.620 90 H HA 0.736 5.488 4.556 0.326 0.000 0.313 90 H C -0.504 174.907 175.328 0.138 0.000 1.075 90 H CA -0.043 56.102 56.048 0.162 0.000 1.397 90 H CB 1.376 31.290 29.762 0.253 0.000 1.446 90 H HN 0.647 nan 8.280 nan 0.000 0.493 91 V N 2.637 122.471 119.914 -0.133 0.000 3.126 91 V HA 0.873 5.188 4.120 0.325 0.000 0.314 91 V C 0.469 176.571 176.094 0.013 0.000 1.138 91 V CA -0.206 62.110 62.300 0.027 0.000 1.034 91 V CB 1.633 33.493 31.823 0.062 0.000 1.075 91 V HN 0.847 nan 8.190 nan 0.000 0.442 92 G N -0.088 108.773 108.800 0.102 0.000 2.782 92 G HA2 0.435 4.590 3.960 0.325 0.000 0.201 92 G HA3 0.435 4.590 3.960 0.325 0.000 0.201 92 G C 0.021 174.969 174.900 0.080 0.000 1.374 92 G CA 0.174 45.301 45.100 0.045 0.000 1.039 92 G HN 0.781 nan 8.290 nan 0.000 0.576 93 Q N -1.322 118.466 119.800 -0.021 0.000 2.356 93 Q HA 0.169 4.704 4.340 0.325 0.000 0.205 93 Q C 0.482 176.525 176.000 0.071 0.000 0.901 93 Q CA 0.630 56.426 55.803 -0.011 0.000 0.938 93 Q CB 0.541 29.191 28.738 -0.145 0.000 1.081 93 Q HN 0.428 nan 8.270 nan 0.000 0.517 94 D N -0.037 120.403 120.400 0.067 0.000 2.479 94 D HA 0.105 4.940 4.640 0.325 0.000 0.218 94 D C -0.535 175.808 176.300 0.072 0.000 1.177 94 D CA 0.068 54.105 54.000 0.062 0.000 0.830 94 D CB 0.583 41.407 40.800 0.041 0.000 1.014 94 D HN 0.190 nan 8.370 nan 0.000 0.503 95 D N 0.044 120.503 120.400 0.097 0.000 2.541 95 D HA 0.175 5.010 4.640 0.325 0.000 0.276 95 D C 0.405 176.753 176.300 0.081 0.000 1.190 95 D CA -0.604 53.448 54.000 0.087 0.000 1.095 95 D CB 0.630 41.488 40.800 0.097 0.000 1.173 95 D HN -0.079 nan 8.370 nan 0.000 0.604 96 M N 1.506 121.141 119.600 0.058 0.000 2.194 96 M HA 0.217 4.892 4.480 0.325 0.000 0.347 96 M C -2.390 173.912 176.300 0.003 0.000 1.439 96 M CA -0.972 54.343 55.300 0.026 0.000 1.131 96 M CB 0.895 33.501 32.600 0.009 0.000 1.733 96 M HN -0.115 nan 8.290 nan 0.000 0.467 97 P HA -0.113 nan 4.420 nan 0.000 0.266 97 P C 0.508 177.734 177.300 -0.125 0.000 1.186 97 P CA -0.010 63.065 63.100 -0.042 0.000 0.767 97 P CB 0.338 32.022 31.700 -0.027 0.000 0.820 98 I N 4.625 125.049 120.570 -0.243 0.000 2.252 98 I HA -0.103 4.262 4.170 0.325 0.000 0.245 98 I C -0.583 175.408 176.117 -0.210 0.000 1.102 98 I CA 1.624 62.734 61.300 -0.316 0.000 1.385 98 I CB -2.653 35.008 38.000 -0.565 0.000 1.064 98 I HN 0.375 nan 8.210 nan 0.000 0.414 99 P HA -0.228 nan 4.420 nan 0.000 0.216 99 P C 1.993 179.236 177.300 -0.095 0.000 1.167 99 P CA 1.966 64.992 63.100 -0.122 0.000 0.914 99 P CB -0.193 31.450 31.700 -0.096 0.000 0.793 100 M N -1.487 118.065 119.600 -0.080 0.000 2.149 100 M HA -0.132 4.543 4.480 0.325 0.000 0.261 100 M C 2.455 178.719 176.300 -0.060 0.000 1.064 100 M CA 1.709 56.973 55.300 -0.059 0.000 1.102 100 M CB -0.816 31.758 32.600 -0.043 0.000 1.369 100 M HN -0.121 nan 8.290 nan 0.000 0.408 101 I N -0.375 120.148 120.570 -0.078 0.000 2.252 101 I HA -0.247 4.118 4.170 0.325 0.000 0.245 101 I C 2.681 178.758 176.117 -0.068 0.000 1.102 101 I CA 1.045 62.303 61.300 -0.071 0.000 1.385 101 I CB -0.427 37.519 38.000 -0.091 0.000 1.064 101 I HN 0.247 nan 8.210 nan 0.000 0.414 102 R N 1.716 122.164 120.500 -0.087 0.000 2.115 102 R HA -0.146 4.389 4.340 0.325 0.000 0.230 102 R C 2.102 178.366 176.300 -0.060 0.000 1.111 102 R CA 1.482 57.534 56.100 -0.080 0.000 0.976 102 R CB -0.431 29.806 30.300 -0.103 0.000 0.870 102 R HN 0.207 nan 8.270 nan 0.000 0.445 103 K N -0.128 120.238 120.400 -0.056 0.000 2.217 103 K HA -0.025 4.490 4.320 0.325 0.000 0.202 103 K C 1.507 178.087 176.600 -0.033 0.000 1.051 103 K CA 0.996 57.257 56.287 -0.044 0.000 0.952 103 K CB 0.106 32.580 32.500 -0.043 0.000 0.736 103 K HN 0.240 nan 8.250 nan 0.000 0.453 104 L N 0.301 121.505 121.223 -0.031 0.000 2.168 104 L HA -0.040 4.495 4.340 0.325 0.000 0.203 104 L C 2.308 179.168 176.870 -0.017 0.000 1.078 104 L CA 0.570 55.396 54.840 -0.022 0.000 0.780 104 L CB -0.296 41.750 42.059 -0.021 0.000 0.939 104 L HN 0.046 nan 8.230 nan 0.000 0.451 105 V N -2.526 117.377 119.914 -0.019 0.000 3.174 105 V HA 0.402 4.717 4.120 0.325 0.000 0.254 105 V C 1.118 177.207 176.094 -0.009 0.000 1.120 105 V CA 0.184 62.479 62.300 -0.008 0.000 1.114 105 V CB -1.056 30.765 31.823 -0.003 0.000 0.756 105 V HN 0.443 nan 8.190 nan 0.000 0.467 106 G N 1.198 109.985 108.800 -0.022 0.000 2.870 106 G HA2 -0.143 4.012 3.960 0.325 0.000 0.685 106 G HA3 -0.143 4.012 3.960 0.325 0.000 0.685 106 G C -2.119 172.768 174.900 -0.021 0.000 1.556 106 G CA -0.350 44.736 45.100 -0.024 0.000 1.042 106 G HN 0.562 nan 8.290 nan 0.000 0.592 107 P HA 0.320 nan 4.420 nan 0.000 0.271 107 P C 1.142 178.441 177.300 -0.002 0.000 1.212 107 P CA 2.345 65.428 63.100 -0.028 0.000 0.788 107 P CB 0.083 31.762 31.700 -0.036 0.000 0.865 108 D N -2.364 118.041 120.400 0.009 0.000 1.921 108 D HA -0.185 4.650 4.640 0.325 0.000 0.182 108 D C 0.313 176.654 176.300 0.067 0.000 1.254 108 D CA 1.033 55.059 54.000 0.042 0.000 1.227 108 D CB -1.760 39.066 40.800 0.043 0.000 1.296 108 D HN 0.566 nan 8.370 nan 0.000 0.577 109 M N 1.386 121.014 119.600 0.047 0.000 2.318 109 M HA 0.580 5.255 4.480 0.325 0.000 0.347 109 M C -0.059 176.251 176.300 0.017 0.000 1.175 109 M CA -0.529 54.809 55.300 0.063 0.000 1.075 109 M CB 1.934 34.570 32.600 0.060 0.000 1.614 109 M HN 0.277 nan 8.290 nan 0.000 0.456 110 V N 5.648 125.561 119.914 -0.003 0.000 2.775 110 V HA 0.266 4.581 4.120 0.325 0.000 0.299 110 V C -0.002 176.108 176.094 0.025 0.000 1.062 110 V CA -0.058 62.199 62.300 -0.072 0.000 1.063 110 V CB 1.154 32.775 31.823 -0.338 0.000 0.994 110 V HN 0.723 nan 8.190 nan 0.000 0.483 111 I N 3.265 123.840 120.570 0.007 0.000 2.493 111 I HA 0.410 4.775 4.170 0.325 0.000 0.279 111 I C 0.615 176.610 176.117 -0.204 0.000 1.045 111 I CA -0.227 61.042 61.300 -0.053 0.000 1.106 111 I CB 1.562 39.497 38.000 -0.108 0.000 1.216 111 I HN 0.741 nan 8.210 nan 0.000 0.459 112 G N 4.872 113.465 108.800 -0.345 0.000 2.415 112 G HA2 0.319 4.474 3.960 0.325 0.000 0.269 112 G HA3 0.319 4.474 3.960 0.325 0.000 0.269 112 G C -1.792 172.726 174.900 -0.638 0.000 1.209 112 G CA -0.090 44.428 45.100 -0.969 0.000 0.835 112 G HN 0.493 nan 8.290 nan 0.000 0.534 113 W N 1.219 122.101 121.300 -0.697 0.000 2.736 113 W HA 0.571 5.429 4.660 0.330 0.000 0.335 113 W C -0.214 176.128 176.519 -0.295 0.000 1.059 113 W CA -1.396 55.643 57.345 -0.509 0.000 1.226 113 W CB 2.142 31.452 29.460 -0.250 0.000 1.416 113 W HN 0.356 nan 8.180 nan 0.000 0.505 114 S N 3.357 118.880 115.700 -0.295 0.000 2.681 114 S HA 0.331 4.996 4.470 0.325 0.000 0.313 114 S C -0.407 173.972 174.600 -0.368 0.000 1.137 114 S CA -0.400 57.726 58.200 -0.124 0.000 1.045 114 S CB -0.405 62.803 63.200 0.014 0.000 1.208 114 S HN 0.195 nan 8.310 nan 0.000 0.523 115 V N 2.744 122.494 119.914 -0.273 0.000 2.481 115 V HA 0.580 4.895 4.120 0.325 0.000 0.286 115 V C 1.210 177.177 176.094 -0.211 0.000 1.042 115 V CA -0.247 61.868 62.300 -0.308 0.000 0.928 115 V CB 1.551 33.258 31.823 -0.194 0.000 0.986 115 V HN 0.833 nan 8.190 nan 0.000 0.462 116 G N 2.888 111.569 108.800 -0.199 0.000 2.989 116 G HA2 0.350 4.505 3.960 0.325 0.000 0.221 116 G HA3 0.350 4.505 3.960 0.325 0.000 0.221 116 G C -0.193 174.336 174.900 -0.618 0.000 1.050 116 G CA 0.127 45.022 45.100 -0.343 0.000 0.913 116 G HN 0.459 nan 8.290 nan 0.000 0.587 117 F N -1.057 118.814 119.950 -0.132 0.000 2.650 117 F HA 0.467 5.197 4.527 0.338 0.000 0.320 117 F C -1.973 173.776 175.800 -0.086 0.000 1.091 117 F CA -2.139 55.803 58.000 -0.097 0.000 0.962 117 F CB 2.108 41.057 39.000 -0.085 0.000 1.363 117 F HN -0.256 nan 8.300 nan 0.000 0.482 118 P HA -0.004 nan 4.420 nan 0.000 0.221 118 P C 0.836 178.173 177.300 0.061 0.000 1.155 118 P CA 1.093 64.228 63.100 0.058 0.000 0.812 118 P CB 0.309 32.034 31.700 0.042 0.000 0.801 119 E N 0.538 120.781 120.200 0.072 0.000 2.130 119 E HA -0.213 4.332 4.350 0.325 0.000 0.196 119 E C 1.690 178.325 176.600 0.058 0.000 0.998 119 E CA 1.315 57.741 56.400 0.043 0.000 0.806 119 E CB -0.830 28.870 29.700 0.001 0.000 0.738 119 E HN 0.447 nan 8.360 nan 0.000 0.459 120 E N -0.325 119.905 120.200 0.050 0.000 2.478 120 E HA -0.064 4.481 4.350 0.325 0.000 0.198 120 E C 1.463 178.141 176.600 0.131 0.000 1.046 120 E CA 0.382 56.801 56.400 0.032 0.000 0.870 120 E CB 0.296 29.898 29.700 -0.164 0.000 0.818 120 E HN 0.110 nan 8.360 nan 0.000 0.527 121 V N 1.020 120.992 119.914 0.096 0.000 2.725 121 V HA -0.131 4.184 4.120 0.325 0.000 0.247 121 V C 1.460 177.623 176.094 0.114 0.000 1.058 121 V CA 1.112 63.475 62.300 0.105 0.000 1.080 121 V CB -0.142 31.700 31.823 0.032 0.000 0.713 121 V HN 0.134 nan 8.190 nan 0.000 0.465 122 D N 0.718 121.174 120.400 0.094 0.000 2.104 122 D HA -0.175 4.660 4.640 0.325 0.000 0.194 122 D C 2.168 178.537 176.300 0.116 0.000 0.994 122 D CA 1.476 55.528 54.000 0.087 0.000 0.830 122 D CB -0.073 40.765 40.800 0.064 0.000 0.959 122 D HN 0.542 nan 8.370 nan 0.000 0.452 123 E N 0.437 120.728 120.200 0.151 0.000 2.038 123 E HA -0.149 4.396 4.350 0.325 0.000 0.195 123 E C 2.307 179.005 176.600 0.164 0.000 1.000 123 E CA 0.378 56.878 56.400 0.167 0.000 0.803 123 E CB -0.277 29.578 29.700 0.257 0.000 0.750 123 E HN 0.210 nan 8.360 nan 0.000 0.448 124 L N 0.744 122.126 121.223 0.265 0.000 2.189 124 L HA -0.240 4.295 4.340 0.325 0.000 0.214 124 L C 2.098 179.122 176.870 0.256 0.000 1.097 124 L CA 1.256 56.235 54.840 0.232 0.000 0.764 124 L CB -0.022 42.247 42.059 0.349 0.000 0.900 124 L HN 0.034 nan 8.230 nan 0.000 0.436 125 S N -0.386 115.451 115.700 0.228 0.000 2.387 125 S HA -0.015 4.650 4.470 0.325 0.000 0.221 125 S C 1.889 176.637 174.600 0.248 0.000 1.041 125 S CA 1.061 59.437 58.200 0.294 0.000 0.959 125 S CB -0.056 63.239 63.200 0.157 0.000 0.843 125 S HN 0.552 nan 8.310 nan 0.000 0.488 126 K N 0.987 121.471 120.400 0.140 0.000 2.773 126 K HA 0.248 4.763 4.320 0.325 0.000 0.222 126 K C 1.032 177.656 176.600 0.039 0.000 0.985 126 K CA 0.580 56.916 56.287 0.081 0.000 1.126 126 K CB -1.126 31.409 32.500 0.058 0.000 0.919 126 K HN 0.446 nan 8.250 nan 0.000 0.487 127 M N -1.030 118.596 119.600 0.043 0.000 2.304 127 M HA 0.220 4.895 4.480 0.325 0.000 0.281 127 M C 1.032 177.239 176.300 -0.155 0.000 1.014 127 M CA 0.533 55.802 55.300 -0.051 0.000 1.054 127 M CB 0.779 33.337 32.600 -0.070 0.000 1.551 127 M HN 0.580 nan 8.290 nan 0.000 0.548 128 G N 2.139 110.826 108.800 -0.187 0.000 2.855 128 G HA2 -0.181 3.974 3.960 0.325 0.000 0.352 128 G HA3 -0.181 3.974 3.960 0.325 0.000 0.352 128 G C -3.135 171.093 174.900 -1.119 0.000 1.415 128 G CA -1.131 43.659 45.100 -0.517 0.000 0.871 128 G HN 0.109 nan 8.290 nan 0.000 0.543 129 P HA 0.417 nan 4.420 nan 0.000 0.276 129 P C 0.425 177.306 177.300 -0.699 0.000 1.261 129 P CA 0.700 62.911 63.100 -1.483 0.000 0.800 129 P CB 0.617 31.769 31.700 -0.913 0.000 1.066 130 D N -2.140 117.965 120.400 -0.492 0.000 2.946 130 D HA -0.158 4.677 4.640 0.325 0.000 0.202 130 D C 0.744 176.906 176.300 -0.229 0.000 1.068 130 D CA 1.276 55.120 54.000 -0.260 0.000 1.011 130 D CB -0.771 39.906 40.800 -0.205 0.000 1.105 130 D HN 0.076 nan 8.370 nan 0.000 0.425 131 M N -0.251 119.174 119.600 -0.292 0.000 2.068 131 M HA 0.199 4.874 4.480 0.325 0.000 0.220 131 M C 1.244 177.456 176.300 -0.147 0.000 1.246 131 M CA 0.672 55.844 55.300 -0.214 0.000 1.126 131 M CB -0.944 31.523 32.600 -0.222 0.000 1.088 131 M HN -0.125 nan 8.290 nan 0.000 0.435 132 V N 2.157 122.036 119.914 -0.057 0.000 2.546 132 V HA 0.089 4.404 4.120 0.325 0.000 0.284 132 V C 0.337 176.526 176.094 0.159 0.000 1.050 132 V CA -0.075 62.227 62.300 0.004 0.000 0.981 132 V CB 0.996 32.840 31.823 0.035 0.000 0.990 132 V HN 0.438 nan 8.190 nan 0.000 0.474 133 D N 1.719 122.173 120.400 0.089 0.000 2.454 133 D HA 0.180 5.015 4.640 0.325 0.000 0.214 133 D C -0.295 176.132 176.300 0.211 0.000 1.088 133 D CA 0.659 54.759 54.000 0.166 0.000 0.855 133 D CB 0.922 41.780 40.800 0.096 0.000 1.025 133 D HN 0.686 nan 8.370 nan 0.000 0.502 134 Y N -0.008 120.333 120.300 0.069 0.000 2.620 134 Y HA 0.489 5.232 4.550 0.322 0.000 0.331 134 Y C -1.994 173.986 175.900 0.132 0.000 1.173 134 Y CA -1.761 56.349 58.100 0.017 0.000 1.076 134 Y CB 0.462 38.906 38.460 -0.026 0.000 1.336 134 Y HN -0.175 nan 8.280 nan 0.000 0.459 135 I N 0.607 121.288 120.570 0.185 0.000 2.730 135 I HA 0.998 5.363 4.170 0.325 0.000 0.298 135 I C -0.146 176.142 176.117 0.285 0.000 1.089 135 I CA -1.262 60.124 61.300 0.143 0.000 1.041 135 I CB 2.486 40.535 38.000 0.080 0.000 1.235 135 I HN 1.033 nan 8.210 nan 0.000 0.423 136 G N 3.699 112.675 108.800 0.293 0.000 2.377 136 G HA2 0.555 4.710 3.960 0.325 0.000 0.299 136 G HA3 0.555 4.710 3.960 0.325 0.000 0.299 136 G C -0.314 174.610 174.900 0.041 0.000 1.150 136 G CA -0.692 44.513 45.100 0.175 0.000 0.847 136 G HN 0.821 nan 8.290 nan 0.000 0.501 137 V N 1.710 121.609 119.914 -0.026 0.000 2.383 137 V HA 0.760 5.075 4.120 0.325 0.000 0.275 137 V C 1.181 177.191 176.094 -0.141 0.000 1.036 137 V CA 0.041 62.284 62.300 -0.096 0.000 0.889 137 V CB 0.056 31.811 31.823 -0.113 0.000 0.985 137 V HN 1.820 nan 8.190 nan 0.000 0.459 138 G N 5.131 113.826 108.800 -0.175 0.000 2.578 138 G HA2 -0.228 3.927 3.960 0.325 0.000 0.313 138 G HA3 -0.228 3.927 3.960 0.325 0.000 0.313 138 G C 0.170 174.970 174.900 -0.167 0.000 1.324 138 G CA 0.416 45.386 45.100 -0.217 0.000 0.955 138 G HN 1.438 nan 8.290 nan 0.000 0.541 139 T N 1.236 115.683 114.554 -0.178 0.000 2.864 139 T HA 0.538 5.083 4.350 0.325 0.000 0.310 139 T C 1.633 176.216 174.700 -0.195 0.000 1.040 139 T CA -0.353 61.664 62.100 -0.138 0.000 0.977 139 T CB 1.335 70.156 68.868 -0.079 0.000 0.976 139 T HN 0.508 nan 8.240 nan 0.000 0.459 140 L N 1.781 122.845 121.223 -0.266 0.000 2.017 140 L HA 0.094 4.629 4.340 0.325 0.000 0.208 140 L C 0.181 176.655 176.870 -0.659 0.000 1.073 140 L CA 1.636 56.158 54.840 -0.529 0.000 0.745 140 L CB -0.109 41.558 42.059 -0.653 0.000 0.894 140 L HN 0.453 nan 8.230 nan 0.000 0.432 141 F N -1.896 118.039 119.950 -0.026 0.000 2.691 141 F HA 0.485 4.989 4.527 -0.040 0.000 0.334 141 F C -2.187 173.620 175.800 0.012 0.000 1.107 141 F CA -2.929 55.075 58.000 0.006 0.000 0.991 141 F CB -0.072 38.943 39.000 0.024 0.000 1.400 141 F HN -0.354 nan 8.300 nan 0.000 0.503 142 P HA 0.290 nan 4.420 nan 0.000 0.275 142 P C -0.735 176.639 177.300 0.123 0.000 1.227 142 P CA -0.107 63.078 63.100 0.142 0.000 0.781 142 P CB 1.078 32.846 31.700 0.115 0.000 0.906 143 T N 1.926 116.530 114.554 0.083 0.000 2.900 143 T HA 0.329 4.874 4.350 0.325 0.000 0.303 143 T C 0.324 175.051 174.700 0.046 0.000 1.142 143 T CA -0.551 61.593 62.100 0.074 0.000 1.007 143 T CB 0.593 69.501 68.868 0.067 0.000 1.156 143 T HN 0.009 nan 8.240 nan 0.000 0.490 144 L N 2.970 124.218 121.223 0.040 0.000 2.585 144 L HA 0.201 4.736 4.340 0.325 0.000 0.226 144 L C 2.251 179.133 176.870 0.020 0.000 1.113 144 L CA 0.849 55.704 54.840 0.025 0.000 0.876 144 L CB -0.841 41.229 42.059 0.018 0.000 1.072 144 L HN 0.725 nan 8.230 nan 0.000 0.468 145 T N -0.139 114.428 114.554 0.021 0.000 3.023 145 T HA 0.006 4.551 4.350 0.325 0.000 0.266 145 T C 1.055 175.758 174.700 0.005 0.000 1.093 145 T CA 0.845 62.951 62.100 0.010 0.000 1.129 145 T CB -0.100 68.770 68.868 0.004 0.000 0.899 145 T HN 0.382 nan 8.240 nan 0.000 0.491 146 K N 1.273 121.678 120.400 0.008 0.000 2.185 146 K HA 0.733 5.249 4.320 0.325 0.000 0.269 146 K C 0.764 177.372 176.600 0.012 0.000 0.987 146 K CA -0.341 55.951 56.287 0.008 0.000 0.865 146 K CB 0.317 32.820 32.500 0.006 0.000 1.090 146 K HN 0.232 nan 8.250 nan 0.000 0.450 147 K N 0.225 120.633 120.400 0.013 0.000 2.356 147 K HA 0.234 4.749 4.320 0.325 0.000 0.195 147 K C 1.044 177.653 176.600 0.015 0.000 1.037 147 K CA 1.345 57.640 56.287 0.013 0.000 1.014 147 K CB -0.941 31.566 32.500 0.012 0.000 0.815 147 K HN 1.172 nan 8.250 nan 0.000 0.507 155 G N 0.417 109.060 108.800 -0.262 0.000 2.828 155 G HA2 -0.219 3.936 3.960 0.325 0.000 0.463 155 G HA3 -0.219 3.936 3.960 0.325 0.000 0.463 155 G C 0.370 175.079 174.900 -0.318 0.000 1.394 155 G CA 0.824 45.748 45.100 -0.292 0.000 0.862 155 G HN 1.316 nan 8.290 nan 0.000 0.540 156 T N -1.859 112.537 114.554 -0.263 0.000 2.867 156 T HA 0.231 4.776 4.350 0.325 0.000 0.268 156 T C 2.691 177.279 174.700 -0.187 0.000 1.057 156 T CA 2.408 64.374 62.100 -0.223 0.000 1.136 156 T CB -0.396 68.378 68.868 -0.156 0.000 0.874 156 T HN 2.028 nan 8.240 nan 0.000 0.466 157 A N 2.072 124.812 122.820 -0.133 0.000 1.883 157 A HA 0.191 4.706 4.320 0.325 0.000 0.217 157 A C 2.730 180.234 177.584 -0.134 0.000 1.186 157 A CA 1.690 53.653 52.037 -0.123 0.000 0.624 157 A CB -1.606 17.397 19.000 0.006 0.000 0.822 157 A HN 0.603 nan 8.150 nan 0.000 0.444 158 G N -1.029 107.684 108.800 -0.145 0.000 2.471 158 G HA2 0.103 4.258 3.960 0.325 0.000 0.219 158 G HA3 0.103 4.258 3.960 0.325 0.000 0.219 158 G C 1.569 176.352 174.900 -0.195 0.000 1.125 158 G CA 1.278 46.274 45.100 -0.174 0.000 0.775 158 G HN 0.766 nan 8.290 nan 0.000 0.548 159 A N 0.851 123.552 122.820 -0.199 0.000 1.872 159 A HA 0.137 4.652 4.320 0.325 0.000 0.214 159 A C 2.330 179.823 177.584 -0.152 0.000 1.187 159 A CA 0.981 52.905 52.037 -0.187 0.000 0.614 159 A CB -0.306 18.574 19.000 -0.200 0.000 0.826 159 A HN 0.326 nan 8.150 nan 0.000 0.442 160 I N -0.754 119.723 120.570 -0.155 0.000 2.091 160 I HA -0.340 4.025 4.170 0.325 0.000 0.239 160 I C 2.669 178.726 176.117 -0.101 0.000 1.061 160 I CA 1.744 62.965 61.300 -0.131 0.000 1.317 160 I CB -0.429 37.474 38.000 -0.163 0.000 1.031 160 I HN 0.292 nan 8.210 nan 0.000 0.401 161 R N 0.016 120.457 120.500 -0.099 0.000 2.208 161 R HA -0.236 4.299 4.340 0.325 0.000 0.262 161 R C 2.164 178.427 176.300 -0.061 0.000 1.166 161 R CA 1.891 57.949 56.100 -0.069 0.000 0.987 161 R CB -0.468 29.794 30.300 -0.062 0.000 0.887 161 R HN 0.297 nan 8.270 nan 0.000 0.459 162 V N 0.450 120.314 119.914 -0.083 0.000 2.500 162 V HA -0.108 4.207 4.120 0.325 0.000 0.243 162 V C 2.109 178.161 176.094 -0.070 0.000 1.039 162 V CA 1.017 63.273 62.300 -0.074 0.000 1.053 162 V CB -0.156 31.607 31.823 -0.099 0.000 0.695 162 V HN 0.302 nan 8.190 nan 0.000 0.463 163 L N 0.025 121.202 121.223 -0.077 0.000 2.265 163 L HA -0.185 4.350 4.340 0.325 0.000 0.215 163 L C 2.072 178.908 176.870 -0.056 0.000 1.117 163 L CA 1.241 56.039 54.840 -0.069 0.000 0.782 163 L CB -0.481 41.537 42.059 -0.068 0.000 0.914 163 L HN 0.400 nan 8.230 nan 0.000 0.441 164 D N -0.104 120.266 120.400 -0.050 0.000 2.137 164 D HA -0.060 4.775 4.640 0.325 0.000 0.202 164 D C 2.260 178.538 176.300 -0.038 0.000 0.970 164 D CA 1.273 55.251 54.000 -0.038 0.000 0.837 164 D CB 0.034 40.815 40.800 -0.032 0.000 0.981 164 D HN 0.219 nan 8.370 nan 0.000 0.475 165 A N 0.827 123.625 122.820 -0.037 0.000 1.978 165 A HA -0.114 4.401 4.320 0.325 0.000 0.220 165 A C 2.168 179.721 177.584 -0.051 0.000 1.170 165 A CA 0.786 52.805 52.037 -0.030 0.000 0.636 165 A CB -0.806 18.184 19.000 -0.016 0.000 0.810 165 A HN 0.244 nan 8.150 nan 0.000 0.448 166 L N -1.455 119.724 121.223 -0.073 0.000 2.633 166 L HA -0.112 4.423 4.340 0.325 0.000 0.235 166 L C 2.127 178.929 176.870 -0.114 0.000 1.163 166 L CA 1.261 56.029 54.840 -0.120 0.000 0.859 166 L CB -0.155 41.826 42.059 -0.130 0.000 0.973 166 L HN 0.493 nan 8.230 nan 0.000 0.451 167 E N -0.800 119.357 120.200 -0.071 0.000 2.399 167 E HA -0.031 4.514 4.350 0.325 0.000 0.206 167 E C 2.022 178.601 176.600 -0.035 0.000 0.812 167 E CA -0.098 56.271 56.400 -0.053 0.000 1.138 167 E CB 0.244 29.920 29.700 -0.041 0.000 1.140 167 E HN 0.106 nan 8.360 nan 0.000 0.536 168 R N 0.441 120.923 120.500 -0.029 0.000 2.241 168 R HA -0.029 4.506 4.340 0.325 0.000 0.224 168 R C 0.477 176.772 176.300 -0.008 0.000 1.101 168 R CA 1.589 57.679 56.100 -0.016 0.000 0.995 168 R CB -0.071 30.222 30.300 -0.012 0.000 0.870 168 R HN 0.047 nan 8.270 nan 0.000 0.463 169 N N 0.009 118.698 118.700 -0.018 0.000 2.184 169 N HA -0.009 4.926 4.740 0.325 0.000 0.206 169 N C -0.748 174.761 175.510 -0.002 0.000 1.151 169 N CA -0.030 53.019 53.050 -0.002 0.000 0.878 169 N CB 0.555 39.040 38.487 -0.002 0.000 1.014 169 N HN 0.143 nan 8.380 nan 0.000 0.512 170 N N 1.030 119.713 118.700 -0.027 0.000 2.667 170 N HA -0.230 4.705 4.740 0.325 0.000 0.263 170 N C -0.932 174.533 175.510 -0.074 0.000 1.038 170 N CA 0.591 53.635 53.050 -0.010 0.000 0.749 170 N CB -1.052 37.469 38.487 0.057 0.000 0.892 170 N HN 0.290 nan 8.380 nan 0.000 0.546 171 A N 2.496 125.106 122.820 -0.349 0.000 3.157 171 A HA 0.175 4.690 4.320 0.325 0.000 0.276 171 A C 1.519 178.603 177.584 -0.834 0.000 1.524 171 A CA 0.023 51.438 52.037 -1.037 0.000 1.236 171 A CB -0.415 17.913 19.000 -1.121 0.000 1.173 171 A HN 0.666 nan 8.150 nan 0.000 0.595 172 H N -0.724 118.129 119.070 -0.363 0.000 2.457 172 H HA -0.232 4.519 4.556 0.325 0.000 0.297 172 H C 1.517 176.801 175.328 -0.072 0.000 1.092 172 H CA 1.782 57.748 56.048 -0.137 0.000 1.309 172 H CB -0.574 29.201 29.762 0.022 0.000 1.382 172 H HN 0.908 nan 8.280 nan 0.000 0.535 173 W N 1.461 122.409 121.300 -0.586 0.000 2.467 173 W HA 0.152 5.009 4.660 0.328 0.000 0.275 173 W C 0.699 177.125 176.519 -0.156 0.000 1.239 173 W CA -0.436 56.686 57.345 -0.372 0.000 1.266 173 W CB -0.799 28.410 29.460 -0.418 0.000 1.112 173 W HN 0.158 nan 8.180 nan 0.000 0.576 174 C N 5.330 124.316 119.300 -0.523 0.000 2.303 174 C HA 0.453 5.108 4.460 0.325 0.000 0.341 174 C C 0.874 175.752 174.990 -0.187 0.000 1.244 174 C CA -1.224 57.618 59.018 -0.293 0.000 1.765 174 C CB -0.706 26.743 27.740 -0.484 0.000 2.379 174 C HN 0.187 nan 8.230 nan 0.000 0.530 175 R N 3.433 123.857 120.500 -0.126 0.000 2.580 175 R HA 0.622 5.157 4.340 0.325 0.000 0.267 175 R C 0.239 176.448 176.300 -0.152 0.000 1.125 175 R CA -0.059 55.911 56.100 -0.217 0.000 1.188 175 R CB 0.636 30.636 30.300 -0.500 0.000 1.155 175 R HN 0.860 nan 8.270 nan 0.000 0.586 176 T N -2.665 111.791 114.554 -0.163 0.000 2.916 176 T HA 0.613 5.158 4.350 0.325 0.000 0.305 176 T C -0.284 174.410 174.700 -0.010 0.000 1.119 176 T CA -0.902 61.174 62.100 -0.040 0.000 1.008 176 T CB 1.595 70.437 68.868 -0.044 0.000 1.129 176 T HN 0.383 nan 8.240 nan 0.000 0.480 177 V N -1.103 118.865 119.914 0.090 0.000 3.007 177 V HA 0.991 5.306 4.120 0.325 0.000 0.311 177 V C 0.364 176.479 176.094 0.034 0.000 1.120 177 V CA -1.025 61.336 62.300 0.103 0.000 0.980 177 V CB 1.606 33.569 31.823 0.233 0.000 1.033 177 V HN 1.333 nan 8.190 nan 0.000 0.429 178 G N 1.680 110.476 108.800 -0.007 0.000 2.356 178 G HA2 0.697 4.852 3.960 0.325 0.000 0.298 178 G HA3 0.697 4.852 3.960 0.325 0.000 0.298 178 G C -1.026 173.826 174.900 -0.078 0.000 1.145 178 G CA -0.528 44.535 45.100 -0.060 0.000 0.850 178 G HN 0.975 nan 8.290 nan 0.000 0.487 179 I N 0.718 121.225 120.570 -0.104 0.000 2.722 179 I HA 0.667 5.033 4.170 0.325 0.000 0.295 179 I C -0.033 176.021 176.117 -0.105 0.000 1.161 179 I CA -0.435 60.794 61.300 -0.118 0.000 1.032 179 I CB 2.193 40.104 38.000 -0.147 0.000 1.244 179 I HN 1.036 nan 8.210 nan 0.000 0.421 180 G N 4.372 113.127 108.800 -0.074 0.000 2.403 180 G HA2 0.372 4.527 3.960 0.325 0.000 0.393 180 G HA3 0.372 4.527 3.960 0.325 0.000 0.393 180 G C 0.320 175.273 174.900 0.088 0.000 1.106 180 G CA -0.361 44.725 45.100 -0.024 0.000 1.305 180 G HN 1.673 nan 8.290 nan 0.000 0.628 181 G N -0.846 108.010 108.800 0.095 0.000 2.132 181 G HA2 -0.021 4.134 3.960 0.325 0.000 0.234 181 G HA3 -0.021 4.134 3.960 0.325 0.000 0.234 181 G C 0.319 175.351 174.900 0.221 0.000 0.989 181 G CA 0.209 45.448 45.100 0.233 0.000 0.676 181 G HN 1.490 nan 8.290 nan 0.000 0.522 182 L N 2.531 123.737 121.223 -0.030 0.000 2.385 182 L HA 0.498 5.033 4.340 0.325 0.000 0.281 182 L C 0.695 177.361 176.870 -0.340 0.000 1.106 182 L CA -0.117 54.680 54.840 -0.071 0.000 0.856 182 L CB -0.207 41.806 42.059 -0.077 0.000 1.186 182 L HN 0.306 nan 8.230 nan 0.000 0.453 183 H N 3.995 123.052 119.070 -0.022 0.000 2.908 183 H HA 0.336 5.070 4.556 0.298 0.000 0.350 183 H C -1.798 173.493 175.328 -0.062 0.000 1.217 183 H CA -1.633 54.387 56.048 -0.047 0.000 1.168 183 H CB 1.469 31.193 29.762 -0.063 0.000 1.891 183 H HN 0.155 nan 8.280 nan 0.000 0.566 184 P HA -0.146 nan 4.420 nan 0.000 0.219 184 P C 0.690 177.980 177.300 -0.018 0.000 1.146 184 P CA 1.730 64.836 63.100 0.010 0.000 0.808 184 P CB -0.009 31.700 31.700 0.015 0.000 0.779 185 D N -1.341 119.052 120.400 -0.012 0.000 2.392 185 D HA -0.125 4.710 4.640 0.325 0.000 0.228 185 D C 0.863 177.109 176.300 -0.091 0.000 1.003 185 D CA 0.695 54.661 54.000 -0.057 0.000 0.917 185 D CB -0.762 39.985 40.800 -0.089 0.000 0.890 185 D HN 0.219 nan 8.370 nan 0.000 0.532 186 N N -0.847 117.799 118.700 -0.092 0.000 2.002 186 N HA -0.015 4.920 4.740 0.325 0.000 0.222 186 N C 0.595 176.049 175.510 -0.094 0.000 1.396 186 N CA -0.358 52.622 53.050 -0.117 0.000 0.725 186 N CB -1.066 37.299 38.487 -0.203 0.000 1.183 186 N HN 0.213 nan 8.380 nan 0.000 0.540 187 I N 1.418 121.920 120.570 -0.113 0.000 2.315 187 I HA -0.182 4.183 4.170 0.325 0.000 0.248 187 I C 1.838 177.791 176.117 -0.274 0.000 1.117 187 I CA 1.466 62.687 61.300 -0.132 0.000 1.404 187 I CB 0.126 38.065 38.000 -0.101 0.000 1.071 187 I HN 0.314 nan 8.210 nan 0.000 0.419 188 E N 0.596 120.544 120.200 -0.420 0.000 2.112 188 E HA -0.243 4.302 4.350 0.325 0.000 0.190 188 E C 2.164 178.292 176.600 -0.787 0.000 0.979 188 E CA 0.539 56.480 56.400 -0.766 0.000 0.814 188 E CB -0.408 28.756 29.700 -0.893 0.000 0.762 188 E HN 0.425 nan 8.360 nan 0.000 0.460 189 R N 1.558 121.704 120.500 -0.591 0.000 2.096 189 R HA -0.116 4.419 4.340 0.325 0.000 0.235 189 R C 2.187 178.427 176.300 -0.100 0.000 1.127 189 R CA 1.121 57.101 56.100 -0.201 0.000 0.968 189 R CB -0.145 30.126 30.300 -0.049 0.000 0.861 189 R HN 0.060 nan 8.270 nan 0.000 0.440 190 V N 0.958 120.808 119.914 -0.108 0.000 2.323 190 V HA -0.202 4.113 4.120 0.325 0.000 0.244 190 V C 2.206 178.212 176.094 -0.145 0.000 1.041 190 V CA 1.254 63.505 62.300 -0.083 0.000 1.025 190 V CB -0.384 31.423 31.823 -0.027 0.000 0.656 190 V HN 0.292 nan 8.190 nan 0.000 0.451 191 L N -0.886 120.201 121.223 -0.228 0.000 2.083 191 L HA -0.189 4.346 4.340 0.325 0.000 0.209 191 L C 2.164 178.935 176.870 -0.165 0.000 1.083 191 L CA 2.058 56.748 54.840 -0.250 0.000 0.752 191 L CB -0.921 40.848 42.059 -0.483 0.000 0.899 191 L HN 0.511 nan 8.230 nan 0.000 0.433 192 Y N 0.490 120.570 120.300 -0.366 0.000 2.130 192 Y HA -0.250 4.484 4.550 0.307 0.000 0.287 192 Y C 2.289 178.136 175.900 -0.088 0.000 1.124 192 Y CA 1.536 59.566 58.100 -0.117 0.000 1.118 192 Y CB 0.004 38.462 38.460 -0.003 0.000 0.994 192 Y HN 0.413 nan 8.280 nan 0.000 0.497 193 Q N -0.890 118.722 119.800 -0.313 0.000 2.322 193 Q HA 0.130 4.665 4.340 0.325 0.000 0.203 193 Q C -0.134 175.670 176.000 -0.327 0.000 0.923 193 Q CA -0.003 55.516 55.803 -0.474 0.000 0.949 193 Q CB -0.227 28.260 28.738 -0.418 0.000 1.039 193 Q HN 0.271 nan 8.270 nan 0.000 0.496 194 C N 2.570 121.737 119.300 -0.222 0.000 2.328 194 C HA 0.475 5.130 4.460 0.325 0.000 0.446 194 C C 0.234 175.149 174.990 -0.125 0.000 1.090 194 C CA -0.857 58.058 59.018 -0.171 0.000 1.510 194 C CB -1.038 26.620 27.740 -0.138 0.000 1.543 194 C HN 0.439 nan 8.230 nan 0.000 0.533 195 V N 0.365 120.190 119.914 -0.147 0.000 2.919 195 V HA 0.742 5.057 4.120 0.325 0.000 0.316 195 V C 0.328 176.415 176.094 -0.012 0.000 1.077 195 V CA -0.577 61.691 62.300 -0.054 0.000 0.977 195 V CB 1.510 33.316 31.823 -0.029 0.000 1.039 195 V HN 0.399 nan 8.190 nan 0.000 0.441 196 S N 1.162 116.887 115.700 0.043 0.000 2.587 196 S HA 0.130 4.795 4.470 0.325 0.000 0.260 196 S C 1.395 176.085 174.600 0.150 0.000 1.353 196 S CA 0.535 58.764 58.200 0.047 0.000 0.995 196 S CB 1.009 64.222 63.200 0.022 0.000 0.912 196 S HN 0.912 nan 8.310 nan 0.000 0.568 197 S N 1.513 117.267 115.700 0.090 0.000 2.428 197 S HA -0.086 4.579 4.470 0.325 0.000 0.230 197 S C 1.498 176.070 174.600 -0.046 0.000 1.014 197 S CA 1.269 59.531 58.200 0.102 0.000 0.957 197 S CB -0.587 62.629 63.200 0.027 0.000 0.784 197 S HN 0.883 nan 8.310 nan 0.000 0.499 198 N N 0.725 119.398 118.700 -0.046 0.000 2.383 198 N HA 0.155 5.090 4.740 0.325 0.000 0.192 198 N C 0.920 176.380 175.510 -0.083 0.000 1.141 198 N CA 0.796 53.787 53.050 -0.098 0.000 0.851 198 N CB -0.596 37.853 38.487 -0.063 0.000 0.976 198 N HN 0.244 nan 8.380 nan 0.000 0.465 199 G N 0.317 109.117 108.800 0.000 0.000 2.203 199 G HA2 -0.367 3.788 3.960 0.325 0.000 0.263 199 G HA3 -0.367 3.788 3.960 0.325 0.000 0.263 199 G C 0.783 175.715 174.900 0.053 0.000 1.012 199 G CA 0.887 46.040 45.100 0.088 0.000 0.749 199 G HN 0.529 nan 8.290 nan 0.000 0.512 200 K N -1.065 119.351 120.400 0.025 0.000 2.348 200 K HA 0.144 4.659 4.320 0.325 0.000 0.194 200 K C 1.272 177.883 176.600 0.018 0.000 1.052 200 K CA -0.023 56.273 56.287 0.016 0.000 1.004 200 K CB 0.707 33.206 32.500 -0.002 0.000 0.873 200 K HN 0.358 nan 8.250 nan 0.000 0.523 201 R N 1.221 121.731 120.500 0.016 0.000 2.670 201 R HA 0.236 4.771 4.340 0.325 0.000 0.289 201 R C -0.943 175.362 176.300 0.008 0.000 0.965 201 R CA -0.192 55.909 56.100 0.003 0.000 0.899 201 R CB 1.732 32.019 30.300 -0.022 0.000 1.173 201 R HN 0.045 nan 8.270 nan 0.000 0.456 202 S N 3.218 118.921 115.700 0.005 0.000 2.851 202 S HA 0.478 5.143 4.470 0.325 0.000 0.313 202 S C -0.445 174.149 174.600 -0.011 0.000 1.163 202 S CA -0.988 57.213 58.200 0.001 0.000 0.850 202 S CB 0.733 63.953 63.200 0.032 0.000 1.245 202 S HN 0.462 nan 8.310 nan 0.000 0.558 203 L N 1.630 122.846 121.223 -0.012 0.000 2.410 203 L HA 0.226 4.761 4.340 0.325 0.000 0.273 203 L C 0.090 176.966 176.870 0.010 0.000 1.144 203 L CA -0.152 54.681 54.840 -0.012 0.000 0.863 203 L CB 0.005 42.052 42.059 -0.020 0.000 1.140 203 L HN 0.730 nan 8.230 nan 0.000 0.463 204 D N 1.761 122.159 120.400 -0.004 0.000 2.363 204 D HA 0.175 5.010 4.640 0.325 0.000 0.220 204 D C 0.810 177.157 176.300 0.080 0.000 0.994 204 D CA 0.554 54.563 54.000 0.015 0.000 0.890 204 D CB 0.510 41.267 40.800 -0.071 0.000 0.906 204 D HN 0.718 nan 8.370 nan 0.000 0.530 205 G N -0.774 108.076 108.800 0.083 0.000 2.349 205 G HA2 0.454 4.609 3.960 0.325 0.000 0.294 205 G HA3 0.454 4.609 3.960 0.325 0.000 0.294 205 G C -1.796 173.157 174.900 0.088 0.000 1.380 205 G CA -0.897 44.272 45.100 0.115 0.000 0.811 205 G HN 0.017 nan 8.290 nan 0.000 0.519 206 I N -0.306 120.313 120.570 0.081 0.000 2.509 206 I HA 0.429 4.794 4.170 0.325 0.000 0.293 206 I C -0.501 175.631 176.117 0.025 0.000 1.020 206 I CA -0.685 60.632 61.300 0.028 0.000 1.088 206 I CB 2.267 40.263 38.000 -0.006 0.000 1.267 206 I HN 0.494 nan 8.210 nan 0.000 0.430 207 C N 6.742 126.012 119.300 -0.050 0.000 2.273 207 C HA 0.651 5.306 4.460 0.325 0.000 0.328 207 C C 0.238 175.143 174.990 -0.142 0.000 1.275 207 C CA -0.375 58.560 59.018 -0.139 0.000 1.704 207 C CB 0.406 27.987 27.740 -0.266 0.000 2.326 207 C HN 0.509 nan 8.230 nan 0.000 0.517 208 V N 4.348 124.183 119.914 -0.131 0.000 3.019 208 V HA 0.898 5.213 4.120 0.325 0.000 0.317 208 V C -0.227 175.789 176.094 -0.130 0.000 1.094 208 V CA -0.411 61.801 62.300 -0.147 0.000 1.000 208 V CB 1.507 33.246 31.823 -0.140 0.000 1.060 208 V HN 0.583 nan 8.190 nan 0.000 0.443 209 V N 0.194 120.036 119.914 -0.119 0.000 4.454 209 V HA 0.080 4.395 4.120 0.325 0.000 0.159 209 V C 1.998 178.061 176.094 -0.053 0.000 1.262 209 V CA 0.983 63.236 62.300 -0.079 0.000 1.223 209 V CB 0.362 32.144 31.823 -0.069 0.000 1.452 209 V HN 1.048 nan 8.190 nan 0.000 0.595 210 S N -0.052 115.627 115.700 -0.035 0.000 2.723 210 S HA -0.107 4.558 4.470 0.325 0.000 0.231 210 S C 1.082 175.708 174.600 0.043 0.000 0.967 210 S CA 1.316 59.526 58.200 0.016 0.000 0.958 210 S CB -0.395 62.840 63.200 0.059 0.000 0.778 210 S HN 0.666 nan 8.310 nan 0.000 0.537 211 D N 0.349 120.732 120.400 -0.028 0.000 2.423 211 D HA 0.237 5.072 4.640 0.325 0.000 0.208 211 D C 1.241 177.536 176.300 -0.009 0.000 1.068 211 D CA 0.375 54.368 54.000 -0.011 0.000 0.860 211 D CB 0.342 41.055 40.800 -0.146 0.000 0.992 211 D HN 0.531 nan 8.370 nan 0.000 0.504 212 I N -0.131 120.424 120.570 -0.024 0.000 4.228 212 I HA -0.015 4.350 4.170 0.325 0.000 0.298 212 I C 2.022 178.128 176.117 -0.018 0.000 1.206 212 I CA -0.167 61.118 61.300 -0.023 0.000 1.322 212 I CB 0.446 38.424 38.000 -0.037 0.000 1.411 212 I HN -0.152 nan 8.210 nan 0.000 0.454 213 I N 2.009 122.567 120.570 -0.020 0.000 2.179 213 I HA -0.205 4.160 4.170 0.325 0.000 0.242 213 I C 2.505 178.620 176.117 -0.003 0.000 1.088 213 I CA 1.851 63.143 61.300 -0.014 0.000 1.357 213 I CB -1.254 36.737 38.000 -0.015 0.000 1.051 213 I HN 0.160 nan 8.210 nan 0.000 0.409 214 A N -0.007 122.815 122.820 0.003 0.000 2.251 214 A HA 0.063 4.578 4.320 0.325 0.000 0.209 214 A C 1.315 178.905 177.584 0.010 0.000 1.187 214 A CA 0.070 52.112 52.037 0.009 0.000 0.823 214 A CB -0.345 18.664 19.000 0.015 0.000 0.846 214 A HN 0.321 nan 8.150 nan 0.000 0.486 215 S N -0.172 115.532 115.700 0.008 0.000 2.531 215 S HA 0.303 4.969 4.470 0.325 0.000 0.279 215 S C 0.961 175.564 174.600 0.004 0.000 1.305 215 S CA -0.516 57.688 58.200 0.008 0.000 1.058 215 S CB 0.124 63.327 63.200 0.005 0.000 0.899 215 S HN 0.409 nan 8.310 nan 0.000 0.493 216 L N 3.031 124.256 121.223 0.004 0.000 2.633 216 L HA 0.124 4.659 4.340 0.325 0.000 0.235 216 L C 0.405 177.277 176.870 0.003 0.000 1.163 216 L CA 0.647 55.489 54.840 0.003 0.000 0.859 216 L CB -0.152 41.907 42.059 0.001 0.000 0.973 216 L HN 0.630 nan 8.230 nan 0.000 0.451 217 D N -1.216 119.186 120.400 0.002 0.000 2.312 217 D HA 0.227 5.062 4.640 0.325 0.000 0.229 217 D C 0.338 176.637 176.300 -0.003 0.000 1.337 217 D CA -0.037 53.963 54.000 0.001 0.000 0.964 217 D CB 1.258 42.059 40.800 0.001 0.000 1.456 217 D HN -0.052 nan 8.370 nan 0.000 0.547 218 A N 2.439 125.255 122.820 -0.006 0.000 2.123 218 A HA 0.350 4.865 4.320 0.325 0.000 0.214 218 A C 1.969 179.542 177.584 -0.019 0.000 1.152 218 A CA 1.291 53.319 52.037 -0.014 0.000 0.728 218 A CB -0.017 18.970 19.000 -0.021 0.000 0.814 218 A HN 0.541 nan 8.150 nan 0.000 0.464 219 A N 0.415 123.227 122.820 -0.014 0.000 1.897 219 A HA -0.078 4.437 4.320 0.325 0.000 0.215 219 A C 2.082 179.660 177.584 -0.009 0.000 1.181 219 A CA 1.747 53.776 52.037 -0.014 0.000 0.620 219 A CB -0.365 18.631 19.000 -0.007 0.000 0.821 219 A HN 0.508 nan 8.150 nan 0.000 0.443 220 K N -0.281 120.116 120.400 -0.005 0.000 2.025 220 K HA -0.092 4.423 4.320 0.325 0.000 0.207 220 K C 2.206 178.804 176.600 -0.003 0.000 1.049 220 K CA 1.603 57.889 56.287 -0.002 0.000 0.933 220 K CB -0.256 32.244 32.500 -0.001 0.000 0.714 220 K HN 0.348 nan 8.250 nan 0.000 0.438 221 S N 0.148 115.846 115.700 -0.003 0.000 2.383 221 S HA -0.125 4.540 4.470 0.325 0.000 0.229 221 S C 1.789 176.384 174.600 -0.008 0.000 1.030 221 S CA 1.824 60.023 58.200 -0.002 0.000 1.002 221 S CB -0.341 62.859 63.200 0.001 0.000 0.829 221 S HN 0.487 nan 8.310 nan 0.000 0.467 222 T N 1.517 116.062 114.554 -0.014 0.000 2.701 222 T HA -0.063 4.482 4.350 0.325 0.000 0.263 222 T C 1.828 176.521 174.700 -0.012 0.000 1.040 222 T CA 1.070 63.158 62.100 -0.019 0.000 1.147 222 T CB -0.210 68.641 68.868 -0.028 0.000 0.865 222 T HN 0.351 nan 8.240 nan 0.000 0.426 223 K N 0.671 121.066 120.400 -0.008 0.000 2.211 223 K HA -0.057 4.458 4.320 0.325 0.000 0.204 223 K C 2.168 178.769 176.600 0.001 0.000 1.047 223 K CA 0.965 57.251 56.287 -0.003 0.000 0.935 223 K CB -0.254 32.246 32.500 -0.001 0.000 0.728 223 K HN 0.348 nan 8.250 nan 0.000 0.452 224 I N 0.938 121.509 120.570 0.001 0.000 2.133 224 I HA -0.299 4.066 4.170 0.325 0.000 0.238 224 I C 2.258 178.377 176.117 0.003 0.000 1.074 224 I CA 1.015 62.317 61.300 0.004 0.000 1.342 224 I CB -0.356 37.646 38.000 0.003 0.000 1.053 224 I HN 0.189 nan 8.210 nan 0.000 0.404 225 L N 0.208 121.429 121.223 -0.003 0.000 2.089 225 L HA -0.261 4.275 4.340 0.325 0.000 0.213 225 L C 2.733 179.605 176.870 0.003 0.000 1.079 225 L CA 1.262 56.098 54.840 -0.008 0.000 0.758 225 L CB -0.718 41.330 42.059 -0.019 0.000 0.891 225 L HN 0.297 nan 8.230 nan 0.000 0.433 226 R N 0.183 120.685 120.500 0.005 0.000 2.115 226 R HA -0.052 4.484 4.340 0.325 0.000 0.226 226 R C 2.197 178.511 176.300 0.022 0.000 1.100 226 R CA 1.189 57.296 56.100 0.012 0.000 0.980 226 R CB -0.943 29.360 30.300 0.005 0.000 0.875 226 R HN 0.406 nan 8.270 nan 0.000 0.445 227 G N 0.546 109.359 108.800 0.021 0.000 2.404 227 G HA2 -0.205 3.950 3.960 0.325 0.000 0.215 227 G HA3 -0.205 3.950 3.960 0.325 0.000 0.215 227 G C 1.301 176.231 174.900 0.050 0.000 1.174 227 G CA 0.253 45.370 45.100 0.029 0.000 0.780 227 G HN 0.168 nan 8.290 nan 0.000 0.537 228 L N 0.586 121.838 121.223 0.048 0.000 2.083 228 L HA 0.095 4.630 4.340 0.325 0.000 0.209 228 L C 2.794 179.742 176.870 0.129 0.000 1.083 228 L CA 0.930 55.813 54.840 0.072 0.000 0.752 228 L CB -0.626 41.438 42.059 0.009 0.000 0.899 228 L HN 0.212 nan 8.230 nan 0.000 0.433 229 I N 0.107 120.730 120.570 0.088 0.000 2.142 229 I HA -0.262 4.103 4.170 0.325 0.000 0.240 229 I C 1.072 177.287 176.117 0.163 0.000 1.078 229 I CA 1.550 62.918 61.300 0.114 0.000 1.343 229 I CB -0.311 37.727 38.000 0.062 0.000 1.046 229 I HN 0.386 nan 8.210 nan 0.000 0.405 230 D N 0.203 120.662 120.400 0.099 0.000 2.491 230 D HA 0.062 4.897 4.640 0.325 0.000 0.228 230 D C 0.367 176.685 176.300 0.030 0.000 1.183 230 D CA -0.246 53.792 54.000 0.064 0.000 0.827 230 D CB -0.206 40.618 40.800 0.039 0.000 0.989 230 D HN 0.167 nan 8.370 nan 0.000 0.494 231 K N -0.069 120.359 120.400 0.046 0.000 2.090 231 K HA 0.444 4.959 4.320 0.325 0.000 0.249 231 K C 0.233 176.672 176.600 -0.268 0.000 0.995 231 K CA -0.466 55.797 56.287 -0.040 0.000 0.914 231 K CB 0.966 33.486 32.500 0.033 0.000 1.057 231 K HN 0.004 nan 8.250 nan 0.000 0.462 232 T N -1.441 112.883 114.554 -0.384 0.000 3.231 232 T HA 0.269 4.814 4.350 0.325 0.000 0.292 232 T C -0.881 173.455 174.700 -0.606 0.000 1.001 232 T CA -0.615 61.099 62.100 -0.644 0.000 0.920 232 T CB 0.080 68.771 68.868 -0.295 0.000 1.140 232 T HN 0.402 nan 8.240 nan 0.000 0.525 233 D N 1.582 121.725 120.400 -0.429 0.000 2.542 233 D HA 0.211 5.046 4.640 0.325 0.000 0.252 233 D C -1.678 174.687 176.300 0.108 0.000 1.222 233 D CA -0.502 53.411 54.000 -0.145 0.000 0.895 233 D CB 1.401 42.158 40.800 -0.072 0.000 1.207 233 D HN 0.151 nan 8.370 nan 0.000 0.558 234 Y N 2.966 123.269 120.300 0.004 0.000 2.880 234 Y HA 0.168 4.920 4.550 0.336 0.000 0.329 234 Y C 0.038 175.918 175.900 -0.034 0.000 1.156 234 Y CA -0.927 57.196 58.100 0.038 0.000 1.348 234 Y CB 0.264 38.681 38.460 -0.072 0.000 1.280 234 Y HN -0.021 nan 8.280 nan 0.000 0.516 235 K N 6.265 126.631 120.400 -0.058 0.000 2.095 235 K HA -0.026 4.489 4.320 0.325 0.000 0.258 235 K C 0.457 176.823 176.600 -0.390 0.000 1.120 235 K CA 0.137 56.274 56.287 -0.251 0.000 1.026 235 K CB -0.757 31.665 32.500 -0.130 0.000 1.256 235 K HN 0.730 nan 8.250 nan 0.000 0.360 236 F N 0.275 119.814 119.950 -0.684 0.000 2.789 236 F HA 0.182 4.915 4.527 0.343 0.000 0.300 236 F C 0.386 176.025 175.800 -0.268 0.000 1.132 236 F CA -0.614 56.961 58.000 -0.708 0.000 1.404 236 F CB 0.385 38.744 39.000 -1.068 0.000 1.114 236 F HN -0.045 nan 8.300 nan 0.000 0.584 237 V N 1.628 121.144 119.914 -0.662 0.000 2.777 237 V HA 0.318 4.633 4.120 0.325 0.000 0.306 237 V C -0.759 175.155 176.094 -0.299 0.000 1.112 237 V CA -0.967 61.099 62.300 -0.389 0.000 0.917 237 V CB 1.729 33.284 31.823 -0.447 0.000 1.018 237 V HN 0.195 nan 8.190 nan 0.000 0.426 238 N N 6.167 124.772 118.700 -0.158 0.000 3.167 238 N HA 0.299 5.234 4.740 0.325 0.000 0.318 238 N C -0.678 174.770 175.510 -0.104 0.000 1.268 238 N CA 0.458 53.436 53.050 -0.120 0.000 1.197 238 N CB -0.729 37.705 38.487 -0.088 0.000 1.464 238 N HN 0.622 nan 8.380 nan 0.000 0.555 239 I N -1.416 119.072 120.570 -0.136 0.000 3.006 239 I HA 0.341 4.706 4.170 0.325 0.000 0.306 239 I C 0.637 176.689 176.117 -0.109 0.000 1.250 239 I CA -1.679 59.565 61.300 -0.093 0.000 0.996 239 I CB 1.991 39.950 38.000 -0.069 0.000 1.261 239 I HN 0.071 nan 8.210 nan 0.000 0.442 240 G N 2.872 111.636 108.800 -0.059 0.000 2.353 240 G HA2 0.331 4.486 3.960 0.325 0.000 0.239 240 G HA3 0.331 4.486 3.960 0.325 0.000 0.239 240 G C 0.137 175.000 174.900 -0.061 0.000 1.295 240 G CA 0.003 45.073 45.100 -0.050 0.000 0.884 240 G HN 0.595 nan 8.290 nan 0.000 0.537 241 L N 1.841 123.024 121.223 -0.067 0.000 2.906 241 L HA 0.148 4.683 4.340 0.325 0.000 0.255 241 L C 1.154 178.016 176.870 -0.014 0.000 1.166 241 L CA -0.197 54.612 54.840 -0.052 0.000 0.977 241 L CB 0.223 42.226 42.059 -0.093 0.000 1.313 241 L HN 0.395 nan 8.230 nan 0.000 0.549 242 S N 0.458 116.152 115.700 -0.010 0.000 2.561 242 S HA -0.009 4.656 4.470 0.325 0.000 0.294 242 S C 0.530 175.137 174.600 0.010 0.000 1.294 242 S CA 0.204 58.408 58.200 0.005 0.000 1.055 242 S CB 0.433 63.641 63.200 0.012 0.000 0.819 242 S HN 0.163 nan 8.310 nan 0.000 0.503 243 T N 5.388 119.954 114.554 0.019 0.000 2.737 243 T HA 0.191 4.736 4.350 0.325 0.000 0.296 243 T C 0.024 174.758 174.700 0.056 0.000 0.922 243 T CA -0.531 61.579 62.100 0.018 0.000 1.079 243 T CB 0.139 69.018 68.868 0.018 0.000 0.892 243 T HN 0.300 nan 8.240 nan 0.000 0.514 244 K N 3.451 123.908 120.400 0.095 0.000 2.185 244 K HA 0.358 4.873 4.320 0.325 0.000 0.269 244 K C 0.266 177.009 176.600 0.238 0.000 0.987 244 K CA -0.724 55.659 56.287 0.160 0.000 0.865 244 K CB 1.681 34.261 32.500 0.135 0.000 1.090 244 K HN 0.312 nan 8.250 nan 0.000 0.450 245 N N -0.062 118.769 118.700 0.217 0.000 2.294 245 N HA 0.011 4.946 4.740 0.325 0.000 0.186 245 N C -0.510 175.180 175.510 0.300 0.000 1.107 245 N CA 0.171 53.382 53.050 0.267 0.000 0.884 245 N CB 0.552 39.159 38.487 0.200 0.000 1.030 245 N HN 0.354 nan 8.380 nan 0.000 0.482 246 S N 1.399 117.241 115.700 0.237 0.000 2.516 246 S HA 0.101 4.766 4.470 0.325 0.000 0.282 246 S C 0.059 174.762 174.600 0.170 0.000 1.286 246 S CA -0.474 57.843 58.200 0.195 0.000 1.066 246 S CB 0.484 63.771 63.200 0.145 0.000 0.884 246 S HN 0.105 nan 8.310 nan 0.000 0.491 247 L N 3.420 124.691 121.223 0.080 0.000 2.514 247 L HA 0.070 4.605 4.340 0.325 0.000 0.280 247 L C 1.015 177.825 176.870 -0.100 0.000 1.223 247 L CA 0.680 55.493 54.840 -0.045 0.000 0.864 247 L CB -0.403 41.600 42.059 -0.093 0.000 1.118 247 L HN 0.638 nan 8.230 nan 0.000 0.494 248 T N 2.400 116.841 114.554 -0.189 0.000 2.793 248 T HA 0.164 4.709 4.350 0.325 0.000 0.289 248 T C 0.671 175.203 174.700 -0.280 0.000 0.956 248 T CA -0.228 61.625 62.100 -0.411 0.000 1.177 248 T CB -0.389 68.255 68.868 -0.373 0.000 0.897 248 T HN 0.802 nan 8.240 nan 0.000 0.533 249 T N 1.091 115.476 114.554 -0.282 0.000 2.828 249 T HA 0.124 4.669 4.350 0.325 0.000 0.290 249 T C 1.683 176.259 174.700 -0.207 0.000 1.019 249 T CA -0.584 61.401 62.100 -0.191 0.000 1.031 249 T CB 0.744 69.524 68.868 -0.147 0.000 1.001 249 T HN 0.399 nan 8.240 nan 0.000 0.531 250 T N 0.778 115.221 114.554 -0.186 0.000 2.833 250 T HA -0.080 4.465 4.350 0.325 0.000 0.269 250 T C 1.332 175.906 174.700 -0.210 0.000 1.054 250 T CA 1.660 63.623 62.100 -0.228 0.000 1.135 250 T CB -0.661 68.077 68.868 -0.217 0.000 0.869 250 T HN 0.704 nan 8.240 nan 0.000 0.466 251 D N 0.824 121.128 120.400 -0.160 0.000 2.144 251 D HA -0.044 4.791 4.640 0.325 0.000 0.199 251 D C 2.192 178.415 176.300 -0.129 0.000 0.984 251 D CA 0.946 54.868 54.000 -0.129 0.000 0.834 251 D CB -0.123 40.620 40.800 -0.095 0.000 0.955 251 D HN 0.495 nan 8.370 nan 0.000 0.465 252 E N 0.053 120.159 120.200 -0.157 0.000 2.028 252 E HA -0.064 4.481 4.350 0.325 0.000 0.191 252 E C 2.228 178.745 176.600 -0.138 0.000 0.988 252 E CA 0.465 56.773 56.400 -0.153 0.000 0.799 252 E CB -0.043 29.502 29.700 -0.258 0.000 0.755 252 E HN 0.260 nan 8.360 nan 0.000 0.447 253 I N 1.227 121.688 120.570 -0.181 0.000 2.315 253 I HA -0.341 4.024 4.170 0.325 0.000 0.251 253 I C 2.709 178.738 176.117 -0.146 0.000 1.125 253 I CA 1.296 62.498 61.300 -0.163 0.000 1.392 253 I CB -0.305 37.543 38.000 -0.253 0.000 1.065 253 I HN 0.208 nan 8.210 nan 0.000 0.424 254 Q N 0.142 119.840 119.800 -0.170 0.000 2.187 254 Q HA -0.173 4.362 4.340 0.325 0.000 0.199 254 Q C 2.276 178.230 176.000 -0.077 0.000 0.957 254 Q CA 1.549 57.270 55.803 -0.136 0.000 0.857 254 Q CB 0.088 28.736 28.738 -0.151 0.000 0.929 254 Q HN 0.355 nan 8.270 nan 0.000 0.453 255 S N -0.223 115.436 115.700 -0.068 0.000 2.395 255 S HA -0.034 4.631 4.470 0.325 0.000 0.225 255 S C 1.848 176.436 174.600 -0.020 0.000 1.027 255 S CA 0.460 58.637 58.200 -0.039 0.000 0.965 255 S CB -0.076 63.105 63.200 -0.032 0.000 0.812 255 S HN 0.405 nan 8.310 nan 0.000 0.482 256 I N 2.380 122.940 120.570 -0.018 0.000 2.118 256 I HA -0.186 4.179 4.170 0.325 0.000 0.241 256 I C 2.205 178.328 176.117 0.010 0.000 1.070 256 I CA 1.521 62.825 61.300 0.007 0.000 1.327 256 I CB -1.396 36.614 38.000 0.017 0.000 1.034 256 I HN 0.377 nan 8.210 nan 0.000 0.405 257 I N 0.194 120.769 120.570 0.009 0.000 2.315 257 I HA -0.213 4.152 4.170 0.325 0.000 0.248 257 I C 2.540 178.657 176.117 0.001 0.000 1.117 257 I CA 0.879 62.194 61.300 0.024 0.000 1.404 257 I CB -0.405 37.629 38.000 0.057 0.000 1.071 257 I HN 0.144 nan 8.210 nan 0.000 0.419 258 S N 1.053 116.746 115.700 -0.013 0.000 2.359 258 S HA -0.167 4.498 4.470 0.325 0.000 0.224 258 S C 1.803 176.388 174.600 -0.026 0.000 1.035 258 S CA 1.320 59.507 58.200 -0.021 0.000 1.018 258 S CB -0.416 62.770 63.200 -0.024 0.000 0.876 258 S HN 0.463 nan 8.310 nan 0.000 0.448 259 N N 0.772 119.459 118.700 -0.022 0.000 2.084 259 N HA -0.110 4.825 4.740 0.325 0.000 0.190 259 N C 1.994 177.466 175.510 -0.063 0.000 1.030 259 N CA 1.747 54.776 53.050 -0.035 0.000 0.849 259 N CB -0.605 37.874 38.487 -0.012 0.000 1.012 259 N HN 0.482 nan 8.380 nan 0.000 0.423 260 T N 0.464 114.995 114.554 -0.038 0.000 3.055 260 T HA 0.093 4.638 4.350 0.325 0.000 0.265 260 T C 2.045 176.718 174.700 -0.045 0.000 1.111 260 T CA 0.275 62.349 62.100 -0.043 0.000 1.118 260 T CB 0.094 68.960 68.868 -0.003 0.000 0.909 260 T HN 0.075 nan 8.240 nan 0.000 0.501 261 L N 0.162 121.362 121.223 -0.037 0.000 2.102 261 L HA 0.199 4.734 4.340 0.325 0.000 0.202 261 L C 2.819 179.662 176.870 -0.045 0.000 1.076 261 L CA 1.160 55.980 54.840 -0.035 0.000 0.761 261 L CB -0.405 41.635 42.059 -0.033 0.000 0.921 261 L HN 0.188 nan 8.230 nan 0.000 0.444 262 K N 0.435 120.803 120.400 -0.053 0.000 2.280 262 K HA -0.149 4.366 4.320 0.325 0.000 0.202 262 K C 1.735 178.281 176.600 -0.089 0.000 1.047 262 K CA 1.268 57.521 56.287 -0.056 0.000 0.942 262 K CB 0.097 32.568 32.500 -0.048 0.000 0.739 262 K HN 0.298 nan 8.250 nan 0.000 0.457 263 A N 0.744 123.474 122.820 -0.150 0.000 2.115 263 A HA 0.049 4.564 4.320 0.325 0.000 0.211 263 A C 0.723 178.199 177.584 -0.181 0.000 1.169 263 A CA 0.415 52.282 52.037 -0.284 0.000 0.787 263 A CB -0.097 18.536 19.000 -0.612 0.000 0.858 263 A HN 0.481 nan 8.150 nan 0.000 0.474 264 R N -0.657 119.787 120.500 -0.093 0.000 3.127 264 R HA -0.128 4.407 4.340 0.325 0.000 0.247 264 R C -2.546 173.751 176.300 -0.005 0.000 0.896 264 R CA 0.409 56.491 56.100 -0.029 0.000 0.624 264 R CB -1.849 28.447 30.300 -0.007 0.000 1.154 264 R HN 0.264 nan 8.270 nan 0.000 0.474 265 P HA -0.015 nan 4.420 nan 0.000 0.267 265 P C -0.464 176.888 177.300 0.086 0.000 1.200 265 P CA -0.261 62.878 63.100 0.064 0.000 0.772 265 P CB 0.540 32.278 31.700 0.063 0.000 0.855 266 L N 4.426 125.719 121.223 0.118 0.000 2.255 266 L HA 0.330 4.865 4.340 0.325 0.000 0.289 266 L C -0.987 175.960 176.870 0.129 0.000 1.046 266 L CA -0.241 54.668 54.840 0.116 0.000 0.816 266 L CB 0.680 42.809 42.059 0.117 0.000 1.197 266 L HN 0.017 nan 8.230 nan 0.000 0.427 267 V N 5.803 125.789 119.914 0.120 0.000 2.311 267 V HA 0.303 4.618 4.120 0.325 0.000 0.275 267 V C 0.079 176.249 176.094 0.126 0.000 1.022 267 V CA -0.483 61.869 62.300 0.086 0.000 0.830 267 V CB 1.054 32.918 31.823 0.068 0.000 1.012 267 V HN 0.829 nan 8.190 nan 0.000 0.452 268 Q N 4.107 123.955 119.800 0.080 0.000 2.307 268 Q HA 0.270 4.805 4.340 0.325 0.000 0.259 268 Q C -0.894 175.111 176.000 0.009 0.000 0.998 268 Q CA -0.390 55.478 55.803 0.109 0.000 0.923 268 Q CB 0.469 29.295 28.738 0.147 0.000 1.196 268 Q HN 0.784 nan 8.270 nan 0.000 0.416 269 H N 3.787 122.866 119.070 0.016 0.000 2.517 269 H HA 0.365 5.117 4.556 0.327 0.000 0.317 269 H C -0.673 174.664 175.328 0.016 0.000 1.080 269 H CA -0.308 55.742 56.048 0.003 0.000 1.301 269 H CB 0.898 30.666 29.762 0.010 0.000 1.425 269 H HN 0.562 nan 8.280 nan 0.000 0.471 270 I N 3.449 124.071 120.570 0.087 0.000 2.502 270 I HA 0.246 4.611 4.170 0.325 0.000 0.276 270 I C 0.086 176.246 176.117 0.071 0.000 1.057 270 I CA -0.214 61.135 61.300 0.082 0.000 1.163 270 I CB 0.800 38.838 38.000 0.064 0.000 1.288 270 I HN 0.501 nan 8.210 nan 0.000 0.479 271 T N 2.942 117.556 114.554 0.100 0.000 2.812 271 T HA 0.439 4.984 4.350 0.325 0.000 0.294 271 T C -0.139 174.636 174.700 0.125 0.000 1.159 271 T CA -0.629 61.532 62.100 0.101 0.000 1.008 271 T CB 1.292 70.236 68.868 0.127 0.000 1.289 271 T HN 0.548 nan 8.240 nan 0.000 0.514 272 N N 0.462 119.268 118.700 0.177 0.000 2.204 272 N HA 0.323 5.258 4.740 0.325 0.000 0.232 272 N C 1.547 177.116 175.510 0.098 0.000 1.340 272 N CA 0.252 53.387 53.050 0.143 0.000 0.883 272 N CB 0.194 38.787 38.487 0.177 0.000 1.109 272 N HN 0.738 nan 8.380 nan 0.000 0.470 273 K N -0.084 120.337 120.400 0.035 0.000 2.296 273 K HA 0.022 4.537 4.320 0.325 0.000 0.200 273 K C 1.769 178.352 176.600 -0.029 0.000 1.048 273 K CA 1.436 57.729 56.287 0.009 0.000 0.966 273 K CB -1.026 31.474 32.500 0.000 0.000 0.754 273 K HN 0.488 nan 8.250 nan 0.000 0.466 274 V N -2.302 117.542 119.914 -0.116 0.000 3.235 274 V HA 0.050 4.365 4.120 0.325 0.000 0.259 274 V C 1.924 177.890 176.094 -0.213 0.000 1.133 274 V CA 1.228 63.406 62.300 -0.204 0.000 1.128 274 V CB -0.869 30.765 31.823 -0.315 0.000 0.757 274 V HN 0.659 nan 8.190 nan 0.000 0.469 275 H N -0.369 118.744 119.070 0.071 0.000 2.547 275 H HA 0.181 4.932 4.556 0.326 0.000 0.272 275 H C 2.257 177.623 175.328 0.064 0.000 0.971 275 H CA 0.629 56.739 56.048 0.105 0.000 1.245 275 H CB 0.068 29.883 29.762 0.088 0.000 1.440 275 H HN 0.323 nan 8.280 nan 0.000 0.540 276 Q N 1.007 120.878 119.800 0.119 0.000 1.967 276 Q HA -0.238 4.297 4.340 0.325 0.000 0.210 276 Q C 1.854 177.855 176.000 0.000 0.000 1.005 276 Q CA 1.778 57.601 55.803 0.033 0.000 0.862 276 Q CB -0.496 28.257 28.738 0.025 0.000 0.939 276 Q HN 0.403 nan 8.270 nan 0.000 0.417 277 N N 0.224 118.948 118.700 0.040 0.000 2.013 277 N HA -0.161 4.774 4.740 0.325 0.000 0.195 277 N C 1.480 177.055 175.510 0.107 0.000 1.051 277 N CA 1.197 54.278 53.050 0.051 0.000 0.851 277 N CB -0.517 38.005 38.487 0.058 0.000 1.044 277 N HN 0.142 nan 8.380 nan 0.000 0.422 278 F N 0.882 120.828 119.950 -0.005 0.000 2.202 278 F HA 0.044 4.766 4.527 0.325 0.000 0.301 278 F C 2.118 177.932 175.800 0.023 0.000 1.082 278 F CA 1.532 59.545 58.000 0.022 0.000 1.313 278 F CB -0.848 38.185 39.000 0.055 0.000 1.024 278 F HN 0.107 nan 8.300 nan 0.000 0.495 279 G N -0.631 108.136 108.800 -0.056 0.000 2.403 279 G HA2 -0.119 4.036 3.960 0.325 0.000 0.216 279 G HA3 -0.119 4.036 3.960 0.325 0.000 0.216 279 G C 1.867 176.598 174.900 -0.283 0.000 1.154 279 G CA 0.652 45.647 45.100 -0.175 0.000 0.784 279 G HN 0.552 nan 8.290 nan 0.000 0.538 280 A N 1.185 123.829 122.820 -0.293 0.000 1.933 280 A HA -0.087 4.428 4.320 0.325 0.000 0.218 280 A C 2.136 179.649 177.584 -0.120 0.000 1.175 280 A CA 1.850 53.751 52.037 -0.228 0.000 0.628 280 A CB -0.589 18.318 19.000 -0.154 0.000 0.814 280 A HN 0.484 nan 8.150 nan 0.000 0.444 281 N N -0.369 118.268 118.700 -0.105 0.000 2.084 281 N HA -0.115 4.820 4.740 0.325 0.000 0.190 281 N C 1.562 177.011 175.510 -0.102 0.000 1.030 281 N CA 1.474 54.481 53.050 -0.072 0.000 0.849 281 N CB -0.204 38.278 38.487 -0.008 0.000 1.012 281 N HN 0.254 nan 8.380 nan 0.000 0.423 282 V N 0.700 120.492 119.914 -0.204 0.000 2.343 282 V HA -0.224 4.091 4.120 0.325 0.000 0.247 282 V C 2.098 178.163 176.094 -0.047 0.000 1.051 282 V CA 1.813 64.018 62.300 -0.157 0.000 1.036 282 V CB -0.908 30.777 31.823 -0.229 0.000 0.654 282 V HN 0.417 nan 8.190 nan 0.000 0.451 283 T N 0.390 114.927 114.554 -0.027 0.000 2.788 283 T HA -0.132 4.414 4.350 0.325 0.000 0.268 283 T C 1.890 176.608 174.700 0.031 0.000 1.044 283 T CA 1.180 63.301 62.100 0.034 0.000 1.139 283 T CB -0.280 68.642 68.868 0.090 0.000 0.867 283 T HN 0.116 nan 8.240 nan 0.000 0.454 284 L N 1.454 122.684 121.223 0.012 0.000 1.976 284 L HA 0.063 4.598 4.340 0.325 0.000 0.209 284 L C 2.926 179.838 176.870 0.070 0.000 1.071 284 L CA 1.874 56.731 54.840 0.029 0.000 0.746 284 L CB -1.739 40.323 42.059 0.005 0.000 0.890 284 L HN 0.266 nan 8.230 nan 0.000 0.432 285 A N -0.645 122.219 122.820 0.075 0.000 1.927 285 A HA -0.226 4.289 4.320 0.325 0.000 0.220 285 A C 2.124 179.808 177.584 0.167 0.000 1.185 285 A CA 1.734 53.880 52.037 0.182 0.000 0.639 285 A CB -0.933 18.144 19.000 0.127 0.000 0.820 285 A HN 0.449 nan 8.150 nan 0.000 0.451 286 L N -0.665 120.604 121.223 0.076 0.000 2.675 286 L HA 0.077 4.612 4.340 0.325 0.000 0.238 286 L C 1.501 178.394 176.870 0.038 0.000 1.155 286 L CA 0.463 55.328 54.840 0.043 0.000 0.881 286 L CB -1.063 41.015 42.059 0.033 0.000 1.008 286 L HN 0.666 nan 8.230 nan 0.000 0.443 287 G N 0.859 109.697 108.800 0.063 0.000 2.246 287 G HA2 -0.264 3.891 3.960 0.325 0.000 0.273 287 G HA3 -0.264 3.891 3.960 0.325 0.000 0.273 287 G C 0.154 175.074 174.900 0.035 0.000 1.055 287 G CA 0.463 45.594 45.100 0.052 0.000 0.851 287 G HN 0.510 nan 8.290 nan 0.000 0.500 288 S N -1.656 114.069 115.700 0.041 0.000 2.685 288 S HA 0.872 5.537 4.470 0.325 0.000 0.282 288 S C -0.361 174.269 174.600 0.050 0.000 1.159 288 S CA -0.065 58.159 58.200 0.040 0.000 0.833 288 S CB 2.025 65.250 63.200 0.041 0.000 1.151 288 S HN 1.482 nan 8.310 nan 0.000 0.485 289 S N 0.674 116.408 115.700 0.057 0.000 2.449 289 S HA 0.718 5.383 4.470 0.325 0.000 0.310 289 S C -3.171 171.477 174.600 0.080 0.000 1.096 289 S CA -1.464 56.771 58.200 0.058 0.000 1.095 289 S CB 0.770 64.000 63.200 0.050 0.000 1.007 289 S HN 0.512 nan 8.310 nan 0.000 0.474 290 P HA 0.498 nan 4.420 nan 0.000 0.290 290 P C -0.867 176.485 177.300 0.086 0.000 1.276 290 P CA -0.509 62.649 63.100 0.097 0.000 0.808 290 P CB 0.669 32.362 31.700 -0.013 0.000 0.966 291 I N 3.978 124.630 120.570 0.137 0.000 2.474 291 I HA 0.337 4.702 4.170 0.325 0.000 0.294 291 I C 0.581 176.770 176.117 0.121 0.000 1.005 291 I CA -0.783 60.581 61.300 0.107 0.000 1.113 291 I CB 2.058 40.126 38.000 0.113 0.000 1.289 291 I HN 0.152 nan 8.210 nan 0.000 0.436 292 M N 4.474 124.121 119.600 0.078 0.000 3.076 292 M HA 0.140 4.815 4.480 0.325 0.000 0.296 292 M C 0.335 176.680 176.300 0.076 0.000 1.185 292 M CA -0.106 55.242 55.300 0.080 0.000 0.932 292 M CB -0.211 32.413 32.600 0.041 0.000 1.288 292 M HN 0.479 nan 8.290 nan 0.000 0.536 293 S N 1.325 117.076 115.700 0.085 0.000 2.474 293 S HA 0.232 4.897 4.470 0.325 0.000 0.276 293 S C 0.422 175.068 174.600 0.078 0.000 1.227 293 S CA -0.053 58.192 58.200 0.075 0.000 1.050 293 S CB 0.570 63.817 63.200 0.078 0.000 0.939 293 S HN 0.551 nan 8.310 nan 0.000 0.490 294 E N 4.358 124.597 120.200 0.065 0.000 2.736 294 E HA 0.307 4.852 4.350 0.325 0.000 0.208 294 E C -0.671 175.960 176.600 0.052 0.000 0.996 294 E CA -0.066 56.372 56.400 0.063 0.000 1.104 294 E CB 0.472 30.208 29.700 0.059 0.000 1.111 294 E HN 0.644 nan 8.360 nan 0.000 0.455 295 I N 1.634 122.235 120.570 0.051 0.000 2.354 295 I HA 0.074 4.439 4.170 0.325 0.000 0.292 295 I C 1.456 177.595 176.117 0.038 0.000 0.989 295 I CA -0.308 61.015 61.300 0.039 0.000 1.188 295 I CB 1.599 39.619 38.000 0.034 0.000 1.342 295 I HN 0.098 nan 8.210 nan 0.000 0.457 296 Q N 2.774 122.590 119.800 0.028 0.000 1.993 296 Q HA -0.162 4.373 4.340 0.325 0.000 0.202 296 Q C 2.129 178.137 176.000 0.013 0.000 0.984 296 Q CA 2.263 58.078 55.803 0.019 0.000 0.837 296 Q CB 0.033 28.775 28.738 0.007 0.000 0.902 296 Q HN 0.877 nan 8.270 nan 0.000 0.423 297 S N 1.360 117.065 115.700 0.008 0.000 2.372 297 S HA -0.241 4.424 4.470 0.325 0.000 0.227 297 S C 1.669 176.272 174.600 0.004 0.000 1.044 297 S CA 1.593 59.794 58.200 0.002 0.000 1.050 297 S CB -0.498 62.704 63.200 0.003 0.000 0.901 297 S HN 0.371 nan 8.310 nan 0.000 0.447 298 E N 0.605 120.814 120.200 0.014 0.000 2.268 298 E HA -0.037 4.508 4.350 0.325 0.000 0.195 298 E C 2.009 178.620 176.600 0.019 0.000 0.995 298 E CA 0.615 57.026 56.400 0.017 0.000 0.836 298 E CB -0.331 29.387 29.700 0.030 0.000 0.763 298 E HN 0.334 nan 8.360 nan 0.000 0.491 299 V N 2.081 122.011 119.914 0.028 0.000 2.278 299 V HA -0.338 3.977 4.120 0.325 0.000 0.251 299 V C 2.044 178.132 176.094 -0.011 0.000 1.062 299 V CA 1.855 64.181 62.300 0.043 0.000 1.038 299 V CB -0.431 31.425 31.823 0.055 0.000 0.646 299 V HN 0.349 nan 8.190 nan 0.000 0.447 300 N N -0.122 118.559 118.700 -0.031 0.000 2.216 300 N HA -0.126 4.809 4.740 0.325 0.000 0.183 300 N C 1.486 176.949 175.510 -0.077 0.000 1.017 300 N CA 1.510 54.520 53.050 -0.067 0.000 0.861 300 N CB -0.276 38.180 38.487 -0.051 0.000 0.986 300 N HN 0.549 nan 8.380 nan 0.000 0.428 301 D N 0.471 120.844 120.400 -0.046 0.000 2.149 301 D HA -0.073 4.762 4.640 0.325 0.000 0.201 301 D C 2.006 178.282 176.300 -0.041 0.000 0.972 301 D CA 0.215 54.192 54.000 -0.038 0.000 0.835 301 D CB -0.211 40.579 40.800 -0.017 0.000 0.966 301 D HN 0.088 nan 8.370 nan 0.000 0.476 302 L N 1.440 122.645 121.223 -0.030 0.000 1.989 302 L HA -0.089 4.446 4.340 0.325 0.000 0.211 302 L C 2.398 179.214 176.870 -0.090 0.000 1.071 302 L CA 1.429 56.262 54.840 -0.012 0.000 0.749 302 L CB -1.334 40.759 42.059 0.057 0.000 0.890 302 L HN -0.014 nan 8.230 nan 0.000 0.431 303 A N -1.278 121.384 122.820 -0.263 0.000 2.178 303 A HA -0.006 4.509 4.320 0.325 0.000 0.218 303 A C 2.361 179.779 177.584 -0.277 0.000 1.157 303 A CA 1.337 53.052 52.037 -0.537 0.000 0.689 303 A CB -0.676 17.739 19.000 -0.975 0.000 0.787 303 A HN 0.409 nan 8.150 nan 0.000 0.465 304 A N -0.194 122.529 122.820 -0.160 0.000 1.970 304 A HA 0.214 4.729 4.320 0.325 0.000 0.216 304 A C 1.097 178.642 177.584 -0.064 0.000 1.170 304 A CA 0.109 52.085 52.037 -0.101 0.000 0.645 304 A CB -0.331 18.626 19.000 -0.071 0.000 0.816 304 A HN 0.462 nan 8.150 nan 0.000 0.447 305 I N 1.093 121.638 120.570 -0.042 0.000 2.932 305 I HA 0.009 4.374 4.170 0.325 0.000 0.295 305 I C -2.148 173.971 176.117 0.003 0.000 1.227 305 I CA -1.296 60.001 61.300 -0.004 0.000 1.429 305 I CB 0.524 38.538 38.000 0.024 0.000 1.339 305 I HN 0.111 nan 8.210 nan 0.000 0.589 306 P HA 0.111 nan 4.420 nan 0.000 0.271 306 P C -0.780 176.590 177.300 0.117 0.000 1.216 306 P CA 0.212 63.325 63.100 0.021 0.000 0.771 306 P CB 0.232 31.976 31.700 0.074 0.000 0.864 307 H N -0.674 118.414 119.070 0.030 0.000 2.819 307 H HA -0.118 4.633 4.556 0.326 0.000 0.315 307 H C 0.164 175.535 175.328 0.072 0.000 1.242 307 H CA 0.522 56.597 56.048 0.045 0.000 1.157 307 H CB -1.739 28.045 29.762 0.038 0.000 1.451 307 H HN 0.533 nan 8.280 nan 0.000 0.430 308 A N 0.568 123.481 122.820 0.154 0.000 2.302 308 A HA 0.741 5.256 4.320 0.325 0.000 0.285 308 A C 0.505 178.268 177.584 0.300 0.000 1.105 308 A CA 0.348 52.514 52.037 0.216 0.000 0.816 308 A CB 1.045 20.151 19.000 0.176 0.000 1.067 308 A HN 0.296 nan 8.150 nan 0.000 0.489 309 T N 1.137 115.866 114.554 0.291 0.000 2.956 309 T HA 0.458 5.003 4.350 0.325 0.000 0.312 309 T C -1.339 173.294 174.700 -0.110 0.000 1.151 309 T CA -0.313 61.858 62.100 0.117 0.000 1.024 309 T CB 1.207 70.113 68.868 0.062 0.000 1.140 309 T HN 0.587 nan 8.240 nan 0.000 0.473 310 L N 3.653 124.645 121.223 -0.386 0.000 2.296 310 L HA 0.652 5.187 4.340 0.325 0.000 0.286 310 L C -1.015 175.688 176.870 -0.278 0.000 1.023 310 L CA -0.755 53.777 54.840 -0.514 0.000 0.812 310 L CB 1.046 42.565 42.059 -0.900 0.000 1.223 310 L HN 0.529 nan 8.230 nan 0.000 0.421 311 L N 6.875 127.927 121.223 -0.285 0.000 2.287 311 L HA 0.475 5.010 4.340 0.325 0.000 0.287 311 L C -1.518 175.240 176.870 -0.186 0.000 1.022 311 L CA -0.442 54.231 54.840 -0.278 0.000 0.814 311 L CB 1.463 43.223 42.059 -0.498 0.000 1.217 311 L HN 0.661 nan 8.230 nan 0.000 0.420 312 L N 5.463 126.608 121.223 -0.129 0.000 2.345 312 L HA 0.397 4.932 4.340 0.325 0.000 0.274 312 L C -0.702 176.093 176.870 -0.124 0.000 0.999 312 L CA -0.421 54.388 54.840 -0.052 0.000 0.849 312 L CB 1.609 43.709 42.059 0.068 0.000 1.220 312 L HN 0.665 nan 8.230 nan 0.000 0.422 313 N N 1.255 119.891 118.700 -0.108 0.000 2.509 313 N HA 0.390 5.325 4.740 0.325 0.000 0.287 313 N C -0.237 175.213 175.510 -0.100 0.000 1.121 313 N CA -0.198 52.753 53.050 -0.165 0.000 0.977 313 N CB 1.492 39.909 38.487 -0.117 0.000 1.167 313 N HN 0.420 nan 8.380 nan 0.000 0.476 314 T N -0.054 114.404 114.554 -0.160 0.000 2.732 314 T HA 0.327 4.872 4.350 0.325 0.000 0.287 314 T C 1.263 175.950 174.700 -0.022 0.000 0.993 314 T CA 0.259 62.320 62.100 -0.065 0.000 0.966 314 T CB 0.141 68.949 68.868 -0.100 0.000 1.047 314 T HN 0.712 nan 8.240 nan 0.000 0.527 315 G N 0.573 109.379 108.800 0.009 0.000 2.200 315 G HA2 -0.300 3.855 3.960 0.325 0.000 0.267 315 G HA3 -0.300 3.855 3.960 0.325 0.000 0.267 315 G C 0.414 175.338 174.900 0.040 0.000 0.993 315 G CA 0.746 45.861 45.100 0.024 0.000 0.701 315 G HN 0.948 nan 8.290 nan 0.000 0.524 316 S N -1.765 113.962 115.700 0.044 0.000 2.596 316 S HA 0.371 5.036 4.470 0.325 0.000 0.260 316 S C 1.576 176.207 174.600 0.053 0.000 1.336 316 S CA 0.367 58.601 58.200 0.056 0.000 0.993 316 S CB 1.556 64.792 63.200 0.060 0.000 0.923 316 S HN 0.992 nan 8.310 nan 0.000 0.567 317 V N 2.245 122.190 119.914 0.052 0.000 3.406 317 V HA 0.353 4.668 4.120 0.325 0.000 0.263 317 V C 1.139 177.263 176.094 0.050 0.000 1.172 317 V CA 0.855 63.183 62.300 0.046 0.000 1.140 317 V CB -0.868 30.978 31.823 0.039 0.000 0.784 317 V HN 0.937 nan 8.190 nan 0.000 0.467 318 A N 1.910 124.765 122.820 0.058 0.000 2.531 318 A HA 0.414 4.929 4.320 0.325 0.000 0.236 318 A C -2.242 175.383 177.584 0.068 0.000 1.062 318 A CA -0.659 51.415 52.037 0.062 0.000 0.760 318 A CB -0.441 18.602 19.000 0.071 0.000 0.995 318 A HN 0.401 nan 8.150 nan 0.000 0.501 319 P HA 0.222 nan 4.420 nan 0.000 0.271 319 P C -2.074 175.279 177.300 0.088 0.000 1.216 319 P CA -1.321 61.818 63.100 0.065 0.000 0.771 319 P CB 0.266 31.993 31.700 0.045 0.000 0.864 320 P HA -0.239 nan 4.420 nan 0.000 0.217 320 P C 1.206 178.589 177.300 0.139 0.000 1.148 320 P CA 1.492 64.713 63.100 0.202 0.000 0.834 320 P CB -0.217 31.618 31.700 0.225 0.000 0.783 321 E N -0.403 119.826 120.200 0.048 0.000 2.209 321 E HA -0.227 4.318 4.350 0.325 0.000 0.196 321 E C 1.893 178.453 176.600 -0.066 0.000 0.993 321 E CA 1.289 57.662 56.400 -0.046 0.000 0.819 321 E CB -0.952 28.732 29.700 -0.027 0.000 0.745 321 E HN 0.316 nan 8.360 nan 0.000 0.477 322 M N 0.767 120.367 119.600 0.001 0.000 2.357 322 M HA 0.106 4.781 4.480 0.325 0.000 0.266 322 M C 1.909 178.233 176.300 0.039 0.000 1.095 322 M CA 1.169 56.477 55.300 0.013 0.000 1.156 322 M CB -0.044 32.578 32.600 0.037 0.000 1.365 322 M HN 0.046 nan 8.290 nan 0.000 0.447 323 L N 0.470 121.750 121.223 0.095 0.000 2.131 323 L HA -0.127 4.408 4.340 0.325 0.000 0.210 323 L C 2.700 179.657 176.870 0.143 0.000 1.092 323 L CA 1.581 56.522 54.840 0.168 0.000 0.759 323 L CB -1.078 41.138 42.059 0.262 0.000 0.903 323 L HN 0.451 nan 8.230 nan 0.000 0.435 324 K N 0.743 121.090 120.400 -0.087 0.000 2.026 324 K HA -0.206 4.309 4.320 0.325 0.000 0.208 324 K C 2.252 178.708 176.600 -0.241 0.000 1.048 324 K CA 1.399 57.358 56.287 -0.546 0.000 0.929 324 K CB -0.167 31.620 32.500 -1.187 0.000 0.713 324 K HN 0.243 nan 8.250 nan 0.000 0.439 325 A N 1.096 123.825 122.820 -0.152 0.000 1.884 325 A HA -0.234 4.281 4.320 0.325 0.000 0.219 325 A C 2.346 179.933 177.584 0.005 0.000 1.197 325 A CA 2.452 54.445 52.037 -0.072 0.000 0.637 325 A CB -1.040 17.936 19.000 -0.040 0.000 0.827 325 A HN 0.548 nan 8.150 nan 0.000 0.450 326 A N -0.486 122.375 122.820 0.069 0.000 1.854 326 A HA 0.026 4.541 4.320 0.325 0.000 0.214 326 A C 2.125 179.849 177.584 0.234 0.000 1.192 326 A CA 1.317 53.462 52.037 0.179 0.000 0.611 326 A CB -0.669 18.441 19.000 0.183 0.000 0.832 326 A HN 0.467 nan 8.150 nan 0.000 0.442 327 I N -0.443 120.231 120.570 0.174 0.000 2.185 327 I HA -0.349 4.016 4.170 0.325 0.000 0.246 327 I C 2.704 178.896 176.117 0.125 0.000 1.088 327 I CA 2.079 63.482 61.300 0.172 0.000 1.347 327 I CB -0.243 37.868 38.000 0.185 0.000 1.041 327 I HN 0.396 nan 8.210 nan 0.000 0.415 328 R N 1.518 122.050 120.500 0.055 0.000 2.073 328 R HA -0.129 4.406 4.340 0.325 0.000 0.234 328 R C 2.254 178.581 176.300 0.045 0.000 1.134 328 R CA 1.872 57.979 56.100 0.011 0.000 0.952 328 R CB -0.756 29.506 30.300 -0.062 0.000 0.850 328 R HN 0.315 nan 8.270 nan 0.000 0.433 329 A N -0.429 122.427 122.820 0.060 0.000 1.917 329 A HA -0.197 4.318 4.320 0.325 0.000 0.219 329 A C 2.081 179.652 177.584 -0.021 0.000 1.182 329 A CA 1.695 53.737 52.037 0.008 0.000 0.633 329 A CB -0.945 18.051 19.000 -0.007 0.000 0.819 329 A HN 0.556 nan 8.150 nan 0.000 0.448 330 Y N -0.250 120.066 120.300 0.026 0.000 2.337 330 Y HA -0.072 4.670 4.550 0.319 0.000 0.293 330 Y C 2.307 178.233 175.900 0.042 0.000 1.123 330 Y CA 1.451 59.575 58.100 0.039 0.000 1.201 330 Y CB -0.390 38.109 38.460 0.064 0.000 1.011 330 Y HN 0.432 nan 8.280 nan 0.000 0.545 331 N N -0.388 118.419 118.700 0.180 0.000 2.354 331 N HA -0.147 4.788 4.740 0.325 0.000 0.179 331 N C 0.913 176.479 175.510 0.093 0.000 1.021 331 N CA 0.761 53.892 53.050 0.135 0.000 0.887 331 N CB 0.028 38.579 38.487 0.107 0.000 0.974 331 N HN 0.257 nan 8.380 nan 0.000 0.437 332 D N 0.145 120.575 120.400 0.050 0.000 2.224 332 D HA -0.034 4.801 4.640 0.325 0.000 0.205 332 D C 1.306 177.608 176.300 0.003 0.000 0.965 332 D CA 0.774 54.786 54.000 0.020 0.000 0.852 332 D CB 0.256 41.050 40.800 -0.010 0.000 0.947 332 D HN 0.061 nan 8.370 nan 0.000 0.494 333 V N 0.588 120.494 119.914 -0.015 0.000 3.542 333 V HA 0.057 4.372 4.120 0.325 0.000 0.296 333 V C 0.317 176.402 176.094 -0.015 0.000 1.364 333 V CA -0.186 62.091 62.300 -0.038 0.000 1.118 333 V CB -0.581 31.185 31.823 -0.095 0.000 0.972 333 V HN 0.198 nan 8.190 nan 0.000 0.430 334 K N 1.065 121.478 120.400 0.023 0.000 3.257 334 K HA -0.196 4.320 4.320 0.325 0.000 0.270 334 K C 0.021 176.634 176.600 0.021 0.000 0.984 334 K CA 0.452 56.751 56.287 0.020 0.000 0.739 334 K CB -0.887 31.600 32.500 -0.022 0.000 1.351 334 K HN 0.436 nan 8.250 nan 0.000 0.463 335 R N -0.300 120.257 120.500 0.095 0.000 2.873 335 R HA 0.458 4.993 4.340 0.325 0.000 0.264 335 R C -2.615 173.806 176.300 0.202 0.000 1.026 335 R CA -2.236 53.948 56.100 0.140 0.000 1.002 335 R CB 1.113 31.532 30.300 0.199 0.000 1.174 335 R HN -0.098 nan 8.270 nan 0.000 0.488 336 P HA 0.318 nan 4.420 nan 0.000 0.280 336 P C -0.502 176.873 177.300 0.125 0.000 1.244 336 P CA -0.072 63.120 63.100 0.153 0.000 0.784 336 P CB 0.589 32.356 31.700 0.111 0.000 0.913 337 I N 2.391 123.064 120.570 0.172 0.000 2.441 337 I HA 0.394 4.759 4.170 0.325 0.000 0.295 337 I C -0.369 175.838 176.117 0.151 0.000 0.994 337 I CA -1.192 60.194 61.300 0.143 0.000 1.144 337 I CB 2.182 40.372 38.000 0.317 0.000 1.314 337 I HN -0.050 nan 8.210 nan 0.000 0.445 338 V N 6.108 126.041 119.914 0.032 0.000 2.409 338 V HA 0.333 4.648 4.120 0.325 0.000 0.291 338 V C -0.613 175.443 176.094 -0.062 0.000 1.020 338 V CA -0.529 61.768 62.300 -0.006 0.000 0.848 338 V CB 1.688 33.478 31.823 -0.056 0.000 0.990 338 V HN 0.408 nan 8.190 nan 0.000 0.430 339 F N 4.341 124.086 119.950 -0.341 0.000 2.422 339 F HA 0.652 5.387 4.527 0.348 0.000 0.333 339 F C -0.006 175.595 175.800 -0.331 0.000 1.095 339 F CA -0.965 56.722 58.000 -0.521 0.000 1.038 339 F CB 1.587 40.006 39.000 -0.969 0.000 1.156 339 F HN 0.510 nan 8.300 nan 0.000 0.483 340 D N 7.330 127.199 120.400 -0.885 0.000 2.405 340 D HA 0.310 5.145 4.640 0.325 0.000 0.264 340 D C -2.976 172.830 176.300 -0.824 0.000 1.240 340 D CA -2.189 51.405 54.000 -0.675 0.000 0.893 340 D CB 1.095 41.648 40.800 -0.411 0.000 1.198 340 D HN 0.098 nan 8.370 nan 0.000 0.514 341 P HA 0.058 nan 4.420 nan 0.000 0.267 341 P C 0.207 177.306 177.300 -0.335 0.000 1.209 341 P CA -0.289 62.436 63.100 -0.624 0.000 0.763 341 P CB 1.119 32.566 31.700 -0.422 0.000 0.816 342 V N 3.410 123.180 119.914 -0.239 0.000 2.908 342 V HA 0.607 4.922 4.120 0.325 0.000 0.369 342 V C 0.837 176.882 176.094 -0.082 0.000 1.259 342 V CA 0.365 62.580 62.300 -0.141 0.000 1.406 342 V CB -0.402 31.355 31.823 -0.110 0.000 1.475 342 V HN 0.935 nan 8.190 nan 0.000 0.587 347 T N -2.620 111.937 114.554 0.006 0.000 3.193 347 T HA 0.456 5.002 4.350 0.325 0.000 0.332 347 T C 0.304 175.010 174.700 0.011 0.000 1.208 347 T CA 0.315 62.419 62.100 0.008 0.000 1.080 347 T CB 1.708 70.581 68.868 0.008 0.000 1.180 347 T HN 0.058 nan 8.240 nan 0.000 0.469 348 E N 2.213 122.421 120.200 0.012 0.000 2.172 348 E HA -0.214 4.331 4.350 0.325 0.000 0.213 348 E C 1.800 178.409 176.600 0.016 0.000 1.051 348 E CA 2.584 58.993 56.400 0.014 0.000 0.860 348 E CB -0.559 29.149 29.700 0.014 0.000 0.755 348 E HN 0.872 nan 8.360 nan 0.000 0.462 349 T N 0.116 114.679 114.554 0.016 0.000 2.821 349 T HA -0.105 4.440 4.350 0.325 0.000 0.267 349 T C 2.007 176.718 174.700 0.018 0.000 1.046 349 T CA 1.221 63.332 62.100 0.018 0.000 1.139 349 T CB -0.110 68.769 68.868 0.019 0.000 0.871 349 T HN 0.132 nan 8.240 nan 0.000 0.454 350 R N 0.012 120.520 120.500 0.014 0.000 2.115 350 R HA 0.111 4.646 4.340 0.325 0.000 0.226 350 R C 2.309 178.616 176.300 0.012 0.000 1.100 350 R CA 0.522 56.629 56.100 0.011 0.000 0.980 350 R CB -0.376 29.926 30.300 0.002 0.000 0.875 350 R HN 0.221 nan 8.270 nan 0.000 0.445 351 L N 0.741 121.972 121.223 0.013 0.000 2.017 351 L HA -0.193 4.342 4.340 0.325 0.000 0.208 351 L C 1.831 178.712 176.870 0.018 0.000 1.073 351 L CA 1.715 56.565 54.840 0.017 0.000 0.745 351 L CB -0.474 41.596 42.059 0.019 0.000 0.894 351 L HN 0.149 nan 8.230 nan 0.000 0.432 352 L N -0.895 120.339 121.223 0.018 0.000 1.970 352 L HA -0.243 4.292 4.340 0.325 0.000 0.212 352 L C 2.636 179.511 176.870 0.008 0.000 1.071 352 L CA 2.060 56.910 54.840 0.016 0.000 0.751 352 L CB -1.446 40.626 42.059 0.021 0.000 0.889 352 L HN 0.418 nan 8.230 nan 0.000 0.432 353 L N 0.388 121.621 121.223 0.016 0.000 2.013 353 L HA -0.244 4.291 4.340 0.325 0.000 0.212 353 L C 2.339 179.211 176.870 0.004 0.000 1.073 353 L CA 1.814 56.665 54.840 0.018 0.000 0.753 353 L CB -0.754 41.326 42.059 0.035 0.000 0.890 353 L HN 0.316 nan 8.230 nan 0.000 0.432 354 N N 0.041 118.758 118.700 0.029 0.000 2.080 354 N HA -0.186 4.749 4.740 0.325 0.000 0.189 354 N C 1.676 177.191 175.510 0.009 0.000 1.036 354 N CA 1.901 54.997 53.050 0.077 0.000 0.846 354 N CB -0.578 37.963 38.487 0.089 0.000 1.015 354 N HN 0.547 nan 8.380 nan 0.000 0.423 355 N N 0.859 119.556 118.700 -0.006 0.000 2.192 355 N HA -0.162 4.773 4.740 0.325 0.000 0.188 355 N C 1.740 177.190 175.510 -0.100 0.000 1.013 355 N CA 0.805 53.840 53.050 -0.025 0.000 0.863 355 N CB 0.041 38.531 38.487 0.005 0.000 0.990 355 N HN 0.290 nan 8.380 nan 0.000 0.430 356 K N 1.244 121.558 120.400 -0.143 0.000 2.002 356 K HA -0.086 4.429 4.320 0.325 0.000 0.209 356 K C 1.902 178.096 176.600 -0.678 0.000 1.048 356 K CA 0.891 57.003 56.287 -0.291 0.000 0.930 356 K CB -0.030 32.346 32.500 -0.206 0.000 0.714 356 K HN 0.121 nan 8.250 nan 0.000 0.438 357 L N 0.924 121.798 121.223 -0.582 0.000 2.079 357 L HA -0.189 4.346 4.340 0.325 0.000 0.210 357 L C 2.056 178.681 176.870 -0.409 0.000 1.081 357 L CA 0.953 55.403 54.840 -0.650 0.000 0.752 357 L CB -0.412 41.540 42.059 -0.179 0.000 0.896 357 L HN 0.221 nan 8.230 nan 0.000 0.433 358 L N -0.006 121.047 121.223 -0.282 0.000 2.749 358 L HA -0.095 4.440 4.340 0.325 0.000 0.245 358 L C 1.727 178.541 176.870 -0.094 0.000 1.156 358 L CA 1.031 55.786 54.840 -0.143 0.000 0.890 358 L CB -0.676 41.271 42.059 -0.187 0.000 1.036 358 L HN 0.431 nan 8.230 nan 0.000 0.441 359 T N -6.759 107.711 114.554 -0.140 0.000 3.058 359 T HA 0.159 4.704 4.350 0.325 0.000 0.278 359 T C 1.183 175.981 174.700 0.163 0.000 0.974 359 T CA -0.241 61.895 62.100 0.059 0.000 0.893 359 T CB -0.344 68.618 68.868 0.157 0.000 1.138 359 T HN 0.165 nan 8.240 nan 0.000 0.529 360 F N 1.924 121.836 119.950 -0.063 0.000 2.367 360 F HA 0.433 5.126 4.527 0.277 0.000 0.298 360 F C 1.782 177.456 175.800 -0.210 0.000 1.094 360 F CA 0.163 58.093 58.000 -0.117 0.000 1.409 360 F CB 0.387 39.352 39.000 -0.058 0.000 1.064 360 F HN 0.539 nan 8.300 nan 0.000 0.528 361 G N -0.946 107.746 108.800 -0.180 0.000 2.494 361 G HA2 0.250 4.405 3.960 0.325 0.000 0.308 361 G HA3 0.250 4.405 3.960 0.325 0.000 0.308 361 G C -1.922 172.616 174.900 -0.604 0.000 1.263 361 G CA -0.483 44.419 45.100 -0.330 0.000 0.840 361 G HN -0.247 nan 8.290 nan 0.000 0.479 362 Q N 0.444 119.940 119.800 -0.507 0.000 2.394 362 Q HA 0.514 5.049 4.340 0.325 0.000 0.259 362 Q C -1.258 174.452 176.000 -0.484 0.000 1.021 362 Q CA -0.486 55.030 55.803 -0.479 0.000 0.805 362 Q CB 0.921 29.476 28.738 -0.305 0.000 1.226 362 Q HN 0.356 nan 8.270 nan 0.000 0.476 363 F N 0.293 120.151 119.950 -0.154 0.000 2.375 363 F HA 0.189 4.932 4.527 0.359 0.000 0.333 363 F C 1.627 177.455 175.800 0.047 0.000 1.104 363 F CA -0.227 57.743 58.000 -0.050 0.000 1.149 363 F CB 1.259 40.211 39.000 -0.080 0.000 1.190 363 F HN 0.411 nan 8.300 nan 0.000 0.533 364 S N 0.222 116.157 115.700 0.391 0.000 2.524 364 S HA 0.087 4.752 4.470 0.325 0.000 0.216 364 S C -0.252 174.520 174.600 0.287 0.000 0.987 364 S CA -0.117 58.331 58.200 0.414 0.000 0.909 364 S CB 0.136 63.545 63.200 0.349 0.000 0.781 364 S HN 0.663 nan 8.310 nan 0.000 0.521 365 C N 1.185 120.627 119.300 0.237 0.000 3.218 365 C HA 0.535 5.190 4.460 0.325 0.000 0.420 365 C C -1.819 173.246 174.990 0.125 0.000 0.987 365 C CA -1.156 57.967 59.018 0.175 0.000 1.196 365 C CB -0.256 27.569 27.740 0.141 0.000 1.576 365 C HN 0.377 nan 8.230 nan 0.000 0.594 366 I N 4.669 125.307 120.570 0.113 0.000 2.493 366 I HA 0.569 4.934 4.170 0.325 0.000 0.298 366 I C -0.312 175.818 176.117 0.021 0.000 0.998 366 I CA -0.438 60.900 61.300 0.063 0.000 1.137 366 I CB 1.810 39.863 38.000 0.088 0.000 1.310 366 I HN 0.640 nan 8.210 nan 0.000 0.445 367 K N 4.154 124.519 120.400 -0.060 0.000 2.471 367 K HA 0.763 5.278 4.320 0.325 0.000 0.252 367 K C -1.065 175.473 176.600 -0.103 0.000 0.938 367 K CA -0.370 55.879 56.287 -0.064 0.000 0.796 367 K CB 2.272 34.716 32.500 -0.094 0.000 1.161 367 K HN 0.925 nan 8.250 nan 0.000 0.425 368 G N 2.004 110.776 108.800 -0.048 0.000 2.623 368 G HA2 0.258 4.413 3.960 0.325 0.000 0.290 368 G HA3 0.258 4.413 3.960 0.325 0.000 0.290 368 G C -1.641 173.259 174.900 0.001 0.000 1.437 368 G CA -0.999 44.069 45.100 -0.052 0.000 0.798 368 G HN 0.730 nan 8.290 nan 0.000 0.488 369 N N -1.298 117.404 118.700 0.002 0.000 2.476 369 N HA 0.424 5.359 4.740 0.325 0.000 0.276 369 N C 1.598 177.140 175.510 0.052 0.000 1.204 369 N CA 0.260 53.331 53.050 0.036 0.000 0.974 369 N CB 1.441 39.944 38.487 0.026 0.000 1.204 369 N HN 0.656 nan 8.380 nan 0.000 0.543 370 S N 0.247 115.994 115.700 0.078 0.000 2.490 370 S HA -0.375 4.290 4.470 0.325 0.000 0.291 370 S C 1.716 176.348 174.600 0.054 0.000 1.182 370 S CA 2.105 60.353 58.200 0.080 0.000 1.215 370 S CB -1.515 61.733 63.200 0.079 0.000 1.176 370 S HN 0.590 nan 8.310 nan 0.000 0.440 371 S N 2.223 117.945 115.700 0.038 0.000 2.344 371 S HA -0.124 4.541 4.470 0.325 0.000 0.217 371 S C 2.007 176.619 174.600 0.021 0.000 1.033 371 S CA 1.536 59.752 58.200 0.026 0.000 1.017 371 S CB -0.601 62.609 63.200 0.017 0.000 0.941 371 S HN 0.763 nan 8.310 nan 0.000 0.430 372 E N 0.520 120.725 120.200 0.009 0.000 2.267 372 E HA -0.082 4.463 4.350 0.325 0.000 0.197 372 E C 1.738 178.346 176.600 0.013 0.000 0.998 372 E CA 0.725 57.122 56.400 -0.006 0.000 0.830 372 E CB -0.095 29.581 29.700 -0.041 0.000 0.751 372 E HN 0.385 nan 8.360 nan 0.000 0.491 373 I N 0.491 121.082 120.570 0.034 0.000 2.585 373 I HA -0.123 4.242 4.170 0.325 0.000 0.254 373 I C 2.203 178.356 176.117 0.060 0.000 1.129 373 I CA 0.642 61.976 61.300 0.057 0.000 1.455 373 I CB -0.462 37.584 38.000 0.077 0.000 1.111 373 I HN 0.196 nan 8.210 nan 0.000 0.433 374 L N 0.656 121.908 121.223 0.049 0.000 1.970 374 L HA -0.179 4.356 4.340 0.325 0.000 0.212 374 L C 2.645 179.542 176.870 0.044 0.000 1.071 374 L CA 2.048 56.913 54.840 0.041 0.000 0.751 374 L CB -1.290 40.789 42.059 0.033 0.000 0.889 374 L HN 0.269 nan 8.230 nan 0.000 0.432 375 G N -0.230 108.594 108.800 0.041 0.000 2.442 375 G HA2 -0.247 3.908 3.960 0.325 0.000 0.219 375 G HA3 -0.247 3.908 3.960 0.325 0.000 0.219 375 G C 1.658 176.597 174.900 0.065 0.000 1.141 375 G CA 0.556 45.681 45.100 0.043 0.000 0.763 375 G HN 0.240 nan 8.290 nan 0.000 0.554 376 L N 0.394 121.666 121.223 0.080 0.000 2.093 376 L HA -0.006 4.529 4.340 0.325 0.000 0.208 376 L C 3.231 180.207 176.870 0.176 0.000 1.085 376 L CA 0.930 55.853 54.840 0.138 0.000 0.755 376 L CB -0.212 41.926 42.059 0.131 0.000 0.904 376 L HN 0.329 nan 8.230 nan 0.000 0.435 377 A N -0.882 122.010 122.820 0.120 0.000 2.167 377 A HA -0.080 4.435 4.320 0.325 0.000 0.214 377 A C 0.644 178.262 177.584 0.057 0.000 1.151 377 A CA 0.216 52.307 52.037 0.090 0.000 0.735 377 A CB -0.207 18.832 19.000 0.066 0.000 0.802 377 A HN 0.537 nan 8.150 nan 0.000 0.467 378 E N -2.581 117.654 120.200 0.058 0.000 2.266 378 E HA -0.185 4.360 4.350 0.325 0.000 0.209 378 E C 0.211 176.827 176.600 0.026 0.000 1.286 378 E CA 0.107 56.531 56.400 0.041 0.000 0.677 378 E CB -2.755 26.966 29.700 0.035 0.000 1.173 378 E HN 0.835 nan 8.360 nan 0.000 0.384 395 N N -0.067 118.612 118.700 -0.035 0.000 2.430 395 N HA 0.310 5.245 4.740 0.325 0.000 0.235 395 N C 0.977 176.379 175.510 -0.180 0.000 1.108 395 N CA 0.535 53.544 53.050 -0.068 0.000 0.834 395 N CB 0.280 38.713 38.487 -0.091 0.000 1.430 395 N HN 0.598 nan 8.380 nan 0.000 0.463 396 E N 0.181 120.299 120.200 -0.138 0.000 2.274 396 E HA -0.097 4.448 4.350 0.325 0.000 0.194 396 E C 1.226 177.733 176.600 -0.156 0.000 0.996 396 E CA 0.505 56.813 56.400 -0.153 0.000 0.840 396 E CB 0.189 29.832 29.700 -0.095 0.000 0.772 396 E HN 0.172 nan 8.360 nan 0.000 0.491 397 L N 0.782 121.935 121.223 -0.118 0.000 2.095 397 L HA -0.061 4.474 4.340 0.325 0.000 0.204 397 L C 1.962 178.765 176.870 -0.111 0.000 1.080 397 L CA 1.356 56.144 54.840 -0.088 0.000 0.759 397 L CB -0.228 41.804 42.059 -0.046 0.000 0.914 397 L HN 0.098 nan 8.230 nan 0.000 0.439 398 L N -0.950 120.187 121.223 -0.142 0.000 2.201 398 L HA -0.201 4.334 4.340 0.325 0.000 0.212 398 L C 2.397 179.059 176.870 -0.346 0.000 1.105 398 L CA 0.941 55.691 54.840 -0.150 0.000 0.775 398 L CB -0.367 41.680 42.059 -0.021 0.000 0.913 398 L HN 0.296 nan 8.230 nan 0.000 0.440 399 I N -0.843 119.406 120.570 -0.535 0.000 2.353 399 I HA -0.254 4.111 4.170 0.325 0.000 0.248 399 I C 2.557 178.543 176.117 -0.218 0.000 1.119 399 I CA 1.115 62.106 61.300 -0.516 0.000 1.417 399 I CB -0.389 37.308 38.000 -0.504 0.000 1.078 399 I HN 0.416 nan 8.210 nan 0.000 0.421 400 Q N 1.187 120.890 119.800 -0.160 0.000 2.079 400 Q HA -0.170 4.365 4.340 0.325 0.000 0.200 400 Q C 2.368 178.337 176.000 -0.050 0.000 0.974 400 Q CA 1.775 57.524 55.803 -0.089 0.000 0.840 400 Q CB 0.052 28.745 28.738 -0.075 0.000 0.898 400 Q HN 0.508 nan 8.270 nan 0.000 0.430 401 A N -0.056 122.737 122.820 -0.046 0.000 1.902 401 A HA -0.153 4.362 4.320 0.325 0.000 0.217 401 A C 2.188 179.792 177.584 0.032 0.000 1.181 401 A CA 1.916 53.954 52.037 0.001 0.000 0.623 401 A CB -0.860 18.145 19.000 0.009 0.000 0.818 401 A HN 0.422 nan 8.150 nan 0.000 0.443 402 T N -0.042 114.524 114.554 0.020 0.000 2.867 402 T HA -0.087 4.458 4.350 0.325 0.000 0.268 402 T C 1.891 176.640 174.700 0.081 0.000 1.057 402 T CA 1.466 63.611 62.100 0.075 0.000 1.136 402 T CB -0.126 68.809 68.868 0.111 0.000 0.874 402 T HN 0.474 nan 8.240 nan 0.000 0.466 403 K N 0.688 121.111 120.400 0.040 0.000 2.057 403 K HA 0.073 4.588 4.320 0.325 0.000 0.206 403 K C 2.249 178.894 176.600 0.075 0.000 1.050 403 K CA 0.921 57.235 56.287 0.046 0.000 0.935 403 K CB -0.362 32.136 32.500 -0.004 0.000 0.715 403 K HN 0.340 nan 8.250 nan 0.000 0.439 404 I N 0.918 121.522 120.570 0.055 0.000 2.127 404 I HA -0.303 4.062 4.170 0.325 0.000 0.241 404 I C 2.363 178.552 176.117 0.121 0.000 1.075 404 I CA 1.208 62.554 61.300 0.077 0.000 1.334 404 I CB -0.348 37.679 38.000 0.044 0.000 1.040 404 I HN -0.100 nan 8.210 nan 0.000 0.405 405 V N 0.838 120.834 119.914 0.137 0.000 2.490 405 V HA -0.294 4.021 4.120 0.325 0.000 0.250 405 V C 2.580 178.818 176.094 0.241 0.000 1.061 405 V CA 1.966 64.398 62.300 0.220 0.000 1.064 405 V CB -0.837 31.118 31.823 0.220 0.000 0.670 405 V HN 0.515 nan 8.190 nan 0.000 0.461 406 A N -0.978 121.952 122.820 0.184 0.000 1.897 406 A HA -0.173 4.342 4.320 0.325 0.000 0.215 406 A C 2.091 179.758 177.584 0.138 0.000 1.181 406 A CA 1.706 53.844 52.037 0.167 0.000 0.620 406 A CB -0.590 18.493 19.000 0.139 0.000 0.821 406 A HN 0.537 nan 8.150 nan 0.000 0.443 407 F N 0.456 120.399 119.950 -0.011 0.000 2.163 407 F HA -0.051 4.679 4.527 0.339 0.000 0.297 407 F C 2.166 177.883 175.800 -0.139 0.000 1.094 407 F CA 1.967 59.928 58.000 -0.066 0.000 1.290 407 F CB -0.018 38.942 39.000 -0.067 0.000 1.017 407 F HN 0.158 nan 8.300 nan 0.000 0.483 408 K N 0.146 120.461 120.400 -0.141 0.000 2.001 408 K HA -0.242 4.273 4.320 0.325 0.000 0.214 408 K C 1.256 177.470 176.600 -0.643 0.000 1.050 408 K CA 2.273 58.291 56.287 -0.448 0.000 0.934 408 K CB -0.762 31.408 32.500 -0.549 0.000 0.718 408 K HN 0.451 nan 8.250 nan 0.000 0.443 409 Y N 1.010 121.222 120.300 -0.147 0.000 2.532 409 Y HA 0.244 4.979 4.550 0.309 0.000 0.283 409 Y C -0.418 175.358 175.900 -0.206 0.000 1.181 409 Y CA -0.529 57.485 58.100 -0.144 0.000 1.256 409 Y CB 0.442 38.889 38.460 -0.022 0.000 1.112 409 Y HN -0.122 nan 8.280 nan 0.000 0.521 410 K N 1.654 121.914 120.400 -0.234 0.000 4.418 410 K HA -0.218 4.297 4.320 0.325 0.000 0.285 410 K C -0.151 176.435 176.600 -0.024 0.000 0.874 410 K CA 1.103 57.230 56.287 -0.267 0.000 0.844 410 K CB -1.320 30.769 32.500 -0.685 0.000 1.691 410 K HN 0.489 nan 8.250 nan 0.000 0.433 411 T N -1.671 112.932 114.554 0.082 0.000 2.718 411 T HA 0.435 4.980 4.350 0.325 0.000 0.306 411 T C -1.276 173.524 174.700 0.167 0.000 1.485 411 T CA -0.528 61.672 62.100 0.167 0.000 0.997 411 T CB 1.527 70.503 68.868 0.179 0.000 1.504 411 T HN -0.029 nan 8.240 nan 0.000 0.497 412 V N 2.516 122.547 119.914 0.193 0.000 2.348 412 V HA 0.715 5.030 4.120 0.325 0.000 0.270 412 V C 0.613 176.816 176.094 0.182 0.000 1.037 412 V CA -0.447 61.964 62.300 0.185 0.000 0.872 412 V CB 0.383 32.351 31.823 0.243 0.000 1.002 412 V HN 0.999 nan 8.190 nan 0.000 0.464 413 A N 5.250 128.174 122.820 0.173 0.000 2.312 413 A HA 0.827 5.342 4.320 0.325 0.000 0.326 413 A C -0.623 177.062 177.584 0.168 0.000 1.172 413 A CA -0.503 51.630 52.037 0.160 0.000 0.821 413 A CB 1.380 20.476 19.000 0.160 0.000 1.166 413 A HN 0.629 nan 8.150 nan 0.000 0.493 414 V N 1.857 121.851 119.914 0.133 0.000 2.407 414 V HA 0.311 4.626 4.120 0.325 0.000 0.291 414 V C -0.421 175.744 176.094 0.119 0.000 1.018 414 V CA -0.621 61.758 62.300 0.131 0.000 0.842 414 V CB 1.150 33.024 31.823 0.085 0.000 0.996 414 V HN 1.010 nan 8.190 nan 0.000 0.426 415 C N 6.047 125.453 119.300 0.176 0.000 2.273 415 C HA 0.758 5.413 4.460 0.325 0.000 0.328 415 C C 0.898 175.976 174.990 0.147 0.000 1.275 415 C CA -0.160 58.970 59.018 0.186 0.000 1.704 415 C CB 0.044 27.966 27.740 0.304 0.000 2.326 415 C HN 1.021 nan 8.230 nan 0.000 0.517 416 T N 3.295 117.903 114.554 0.092 0.000 2.929 416 T HA 0.891 5.436 4.350 0.325 0.000 0.284 416 T C 0.288 175.031 174.700 0.072 0.000 1.014 416 T CA 0.318 62.453 62.100 0.058 0.000 1.051 416 T CB 1.731 70.621 68.868 0.035 0.000 1.028 416 T HN 1.494 nan 8.240 nan 0.000 0.485 417 G N 0.216 109.048 108.800 0.053 0.000 2.441 417 G HA2 0.475 4.630 3.960 0.325 0.000 0.225 417 G HA3 0.475 4.630 3.960 0.325 0.000 0.225 417 G C 0.472 175.392 174.900 0.033 0.000 1.200 417 G CA 0.544 45.685 45.100 0.069 0.000 0.947 417 G HN 0.850 nan 8.290 nan 0.000 0.484 418 E N -0.719 119.517 120.200 0.060 0.000 2.072 418 E HA 0.355 4.900 4.350 0.325 0.000 0.191 418 E C 0.709 177.163 176.600 -0.244 0.000 0.985 418 E CA 1.018 57.386 56.400 -0.055 0.000 0.801 418 E CB -0.303 29.406 29.700 0.015 0.000 0.750 418 E HN 0.416 nan 8.360 nan 0.000 0.452 419 F N 0.798 120.657 119.950 -0.151 0.000 2.422 419 F HA 0.467 5.188 4.527 0.325 0.000 0.333 419 F C -0.201 175.286 175.800 -0.521 0.000 1.095 419 F CA -1.171 56.612 58.000 -0.363 0.000 1.038 419 F CB 1.996 40.680 39.000 -0.525 0.000 1.156 419 F HN -0.085 nan 8.300 nan 0.000 0.483 420 D N 2.951 123.160 120.400 -0.319 0.000 2.303 420 D HA 0.308 5.143 4.640 0.325 0.000 0.236 420 D C -0.851 175.255 176.300 -0.324 0.000 1.068 420 D CA -0.127 53.725 54.000 -0.246 0.000 0.830 420 D CB 1.306 42.072 40.800 -0.057 0.000 1.109 420 D HN 0.172 nan 8.370 nan 0.000 0.496 421 F N 1.661 121.697 119.950 0.144 0.000 2.421 421 F HA 0.518 5.239 4.527 0.324 0.000 0.337 421 F C 0.440 176.325 175.800 0.141 0.000 1.105 421 F CA -0.948 57.135 58.000 0.137 0.000 1.049 421 F CB 1.294 40.362 39.000 0.114 0.000 1.139 421 F HN 0.056 nan 8.300 nan 0.000 0.479 422 I N 2.751 123.530 120.570 0.349 0.000 2.439 422 I HA 0.567 4.932 4.170 0.325 0.000 0.285 422 I C -0.648 175.695 176.117 0.377 0.000 1.021 422 I CA -0.366 61.131 61.300 0.329 0.000 1.091 422 I CB 1.806 39.989 38.000 0.305 0.000 1.242 422 I HN 0.671 nan 8.210 nan 0.000 0.439 423 A N 3.805 126.791 122.820 0.278 0.000 2.318 423 A HA 0.626 5.141 4.320 0.325 0.000 0.317 423 A C -0.988 176.606 177.584 0.017 0.000 1.159 423 A CA -0.505 51.622 52.037 0.150 0.000 0.799 423 A CB 0.945 20.018 19.000 0.122 0.000 1.194 423 A HN 0.611 nan 8.150 nan 0.000 0.479 424 D N 2.757 122.993 120.400 -0.274 0.000 2.479 424 D HA 0.400 5.235 4.640 0.325 0.000 0.218 424 D C 0.799 177.014 176.300 -0.141 0.000 1.131 424 D CA 0.169 53.919 54.000 -0.416 0.000 0.916 424 D CB 0.632 40.723 40.800 -1.181 0.000 1.022 424 D HN 0.498 nan 8.370 nan 0.000 0.515 425 G N 2.155 110.963 108.800 0.013 0.000 3.702 425 G HA2 0.013 4.168 3.960 0.325 0.000 0.288 425 G HA3 0.013 4.168 3.960 0.325 0.000 0.288 425 G C 1.154 176.117 174.900 0.105 0.000 1.193 425 G CA 0.097 45.265 45.100 0.114 0.000 0.952 425 G HN 0.482 nan 8.290 nan 0.000 0.544 426 T N -1.720 112.904 114.554 0.117 0.000 3.051 426 T HA 0.097 4.642 4.350 0.325 0.000 0.255 426 T C 1.643 176.506 174.700 0.271 0.000 1.085 426 T CA 0.201 62.444 62.100 0.238 0.000 1.109 426 T CB -0.211 68.828 68.868 0.285 0.000 0.921 426 T HN 0.538 nan 8.240 nan 0.000 0.488 427 I N 1.829 122.504 120.570 0.176 0.000 6.267 427 I HA -0.328 4.038 4.170 0.325 0.000 0.126 427 I C 0.286 176.508 176.117 0.175 0.000 1.812 427 I CA 1.012 62.418 61.300 0.178 0.000 2.110 427 I CB -2.373 35.764 38.000 0.229 0.000 3.441 427 I HN 0.514 nan 8.210 nan 0.000 0.191 428 E N -1.233 119.050 120.200 0.138 0.000 3.286 428 E HA -0.247 4.298 4.350 0.325 0.000 0.292 428 E C 1.027 177.673 176.600 0.078 0.000 0.928 428 E CA 0.748 57.197 56.400 0.081 0.000 0.982 428 E CB -1.723 28.007 29.700 0.050 0.000 1.500 428 E HN 1.214 nan 8.360 nan 0.000 0.441 429 G N 0.501 109.404 108.800 0.172 0.000 2.272 429 G HA2 -0.336 3.819 3.960 0.325 0.000 0.280 429 G HA3 -0.336 3.819 3.960 0.325 0.000 0.280 429 G C -0.105 174.814 174.900 0.032 0.000 1.067 429 G CA 0.577 45.670 45.100 -0.012 0.000 0.902 429 G HN 0.042 nan 8.290 nan 0.000 0.500 430 K N -0.134 120.411 120.400 0.241 0.000 2.183 430 K HA 0.603 5.118 4.320 0.325 0.000 0.274 430 K C 0.051 176.866 176.600 0.358 0.000 1.009 430 K CA -0.525 55.862 56.287 0.166 0.000 0.888 430 K CB 1.369 33.944 32.500 0.125 0.000 1.078 430 K HN 0.637 nan 8.250 nan 0.000 0.459 431 Y N -1.842 118.570 120.300 0.186 0.000 2.581 431 Y HA 0.693 5.457 4.550 0.356 0.000 0.345 431 Y C -0.534 175.425 175.900 0.099 0.000 1.036 431 Y CA -1.126 57.081 58.100 0.177 0.000 1.042 431 Y CB 1.737 40.324 38.460 0.212 0.000 1.289 431 Y HN 0.551 nan 8.280 nan 0.000 0.471 432 S N 1.080 116.940 115.700 0.268 0.000 2.567 432 S HA 0.553 5.218 4.470 0.325 0.000 0.270 432 S C -1.661 173.032 174.600 0.156 0.000 1.152 432 S CA -1.191 57.103 58.200 0.158 0.000 0.835 432 S CB 0.860 64.102 63.200 0.069 0.000 1.115 432 S HN 0.906 nan 8.310 nan 0.000 0.459 433 L N 3.124 124.420 121.223 0.122 0.000 2.462 433 L HA 0.286 4.822 4.340 0.325 0.000 0.272 433 L C 1.399 178.309 176.870 0.066 0.000 1.166 433 L CA 0.530 55.425 54.840 0.092 0.000 0.880 433 L CB 0.320 42.429 42.059 0.084 0.000 1.142 433 L HN 1.252 nan 8.230 nan 0.000 0.473 434 S N 0.194 115.924 115.700 0.050 0.000 2.194 434 S HA -0.410 4.256 4.470 0.325 0.000 0.225 434 S C 1.829 176.450 174.600 0.034 0.000 1.176 434 S CA 1.781 59.999 58.200 0.030 0.000 1.694 434 S CB -1.357 61.856 63.200 0.023 0.000 2.249 434 S HN 0.803 nan 8.310 nan 0.000 0.601 435 K N 1.268 121.696 120.400 0.047 0.000 2.034 435 K HA 0.131 4.646 4.320 0.325 0.000 0.214 435 K C 2.570 179.196 176.600 0.043 0.000 1.051 435 K CA 2.634 58.948 56.287 0.044 0.000 0.931 435 K CB -1.556 30.973 32.500 0.048 0.000 0.715 435 K HN 1.501 nan 8.250 nan 0.000 0.446 436 G N -2.160 106.673 108.800 0.054 0.000 2.815 436 G HA2 0.289 4.444 3.960 0.325 0.000 0.215 436 G HA3 0.289 4.444 3.960 0.325 0.000 0.215 436 G C 0.696 175.654 174.900 0.096 0.000 1.054 436 G CA 0.898 46.041 45.100 0.071 0.000 0.832 436 G HN 0.548 nan 8.290 nan 0.000 0.557 437 T N 0.858 115.471 114.554 0.098 0.000 2.940 437 T HA 0.381 4.926 4.350 0.325 0.000 0.288 437 T C -0.482 174.267 174.700 0.082 0.000 1.045 437 T CA -0.705 61.466 62.100 0.119 0.000 1.018 437 T CB 1.029 70.004 68.868 0.177 0.000 1.151 437 T HN -0.006 nan 8.240 nan 0.000 0.529 438 N N 1.860 120.607 118.700 0.078 0.000 3.259 438 N HA 0.228 5.163 4.740 0.325 0.000 0.308 438 N C 1.250 176.781 175.510 0.036 0.000 1.334 438 N CA 0.551 53.631 53.050 0.050 0.000 1.202 438 N CB -0.140 38.375 38.487 0.047 0.000 1.485 438 N HN 0.953 nan 8.380 nan 0.000 0.549 439 G N 0.116 108.932 108.800 0.028 0.000 2.257 439 G HA2 -0.335 3.820 3.960 0.325 0.000 0.267 439 G HA3 -0.335 3.820 3.960 0.325 0.000 0.267 439 G C 0.303 175.191 174.900 -0.020 0.000 0.984 439 G CA 0.678 45.779 45.100 0.002 0.000 0.626 439 G HN 0.426 nan 8.290 nan 0.000 0.540 440 T N 2.217 116.770 114.554 -0.001 0.000 2.761 440 T HA 0.483 5.028 4.350 0.325 0.000 0.287 440 T C 0.878 175.476 174.700 -0.170 0.000 0.931 440 T CA 0.594 62.672 62.100 -0.037 0.000 1.164 440 T CB 1.067 69.963 68.868 0.046 0.000 0.876 440 T HN 1.106 nan 8.240 nan 0.000 0.534 441 S N 2.344 117.877 115.700 -0.278 0.000 2.745 441 S HA 0.413 5.078 4.470 0.325 0.000 0.292 441 S C 1.526 175.662 174.600 -0.774 0.000 1.127 441 S CA -0.970 56.936 58.200 -0.491 0.000 1.007 441 S CB 0.792 63.825 63.200 -0.278 0.000 1.165 441 S HN 0.245 nan 8.310 nan 0.000 0.544 442 V N 1.597 121.028 119.914 -0.805 0.000 2.392 442 V HA -0.138 4.177 4.120 0.325 0.000 0.249 442 V C 2.499 178.423 176.094 -0.284 0.000 1.059 442 V CA 2.153 64.112 62.300 -0.569 0.000 1.051 442 V CB -0.964 30.690 31.823 -0.282 0.000 0.658 442 V HN 0.809 nan 8.190 nan 0.000 0.455 443 E N 0.643 120.706 120.200 -0.227 0.000 2.285 443 E HA -0.121 4.424 4.350 0.325 0.000 0.194 443 E C 1.074 177.613 176.600 -0.102 0.000 0.997 443 E CA 1.257 57.577 56.400 -0.133 0.000 0.845 443 E CB -0.226 29.409 29.700 -0.108 0.000 0.782 443 E HN 0.943 nan 8.360 nan 0.000 0.491 444 D N 0.047 120.375 120.400 -0.119 0.000 2.571 444 D HA 0.112 4.947 4.640 0.325 0.000 0.239 444 D C 0.556 176.827 176.300 -0.048 0.000 1.267 444 D CA -0.378 53.580 54.000 -0.070 0.000 0.823 444 D CB -0.652 40.110 40.800 -0.064 0.000 1.056 444 D HN 0.101 nan 8.370 nan 0.000 0.494 445 I N -1.690 118.847 120.570 -0.054 0.000 2.529 445 I HA 0.371 4.736 4.170 0.325 0.000 0.284 445 I C -2.055 174.057 176.117 -0.009 0.000 1.082 445 I CA -2.337 58.949 61.300 -0.024 0.000 1.406 445 I CB -0.011 37.989 38.000 0.000 0.000 1.405 445 I HN -0.266 nan 8.210 nan 0.000 0.548 446 P HA -0.095 nan 4.420 nan 0.000 0.261 446 P C -0.676 176.661 177.300 0.063 0.000 1.165 446 P CA -0.013 63.111 63.100 0.040 0.000 0.759 446 P CB 0.427 32.117 31.700 -0.017 0.000 0.772 447 C N 4.969 124.382 119.300 0.188 0.000 2.642 447 C HA 0.622 5.277 4.460 0.325 0.000 0.344 447 C C -0.357 174.800 174.990 0.279 0.000 1.110 447 C CA -0.347 58.809 59.018 0.230 0.000 1.298 447 C CB 0.740 28.567 27.740 0.145 0.000 1.827 447 C HN 0.568 nan 8.230 nan 0.000 0.467 448 V N 3.288 123.388 119.914 0.310 0.000 3.113 448 V HA 1.052 5.367 4.120 0.325 0.000 0.316 448 V C -0.022 176.240 176.094 0.280 0.000 1.125 448 V CA -0.152 62.282 62.300 0.223 0.000 1.026 448 V CB 1.494 33.374 31.823 0.096 0.000 1.080 448 V HN 1.574 nan 8.190 nan 0.000 0.444 449 A N 1.314 124.274 122.820 0.233 0.000 2.380 449 A HA 0.935 5.450 4.320 0.325 0.000 0.315 449 A C -0.992 176.651 177.584 0.099 0.000 1.101 449 A CA -0.769 51.398 52.037 0.215 0.000 0.771 449 A CB 2.034 21.240 19.000 0.344 0.000 1.287 449 A HN 1.459 nan 8.150 nan 0.000 0.436 450 V N 1.997 121.920 119.914 0.014 0.000 2.569 450 V HA 0.581 4.897 4.120 0.325 0.000 0.301 450 V C -1.267 174.782 176.094 -0.075 0.000 1.044 450 V CA -0.393 61.904 62.300 -0.004 0.000 0.874 450 V CB 1.753 33.577 31.823 0.002 0.000 1.002 450 V HN 1.113 nan 8.190 nan 0.000 0.424 451 E N 3.926 124.065 120.200 -0.100 0.000 2.383 451 E HA 0.874 5.419 4.350 0.325 0.000 0.275 451 E C -0.377 176.114 176.600 -0.181 0.000 0.918 451 E CA -0.666 55.569 56.400 -0.276 0.000 0.764 451 E CB 2.190 31.532 29.700 -0.597 0.000 1.252 451 E HN 0.622 nan 8.360 nan 0.000 0.449 452 A N 1.356 124.054 122.820 -0.203 0.000 2.573 452 A HA 0.710 5.225 4.320 0.325 0.000 0.269 452 A C 0.713 178.220 177.584 -0.128 0.000 0.901 452 A CA 0.088 52.052 52.037 -0.121 0.000 1.066 452 A CB -0.546 18.406 19.000 -0.080 0.000 1.221 452 A HN 1.472 nan 8.150 nan 0.000 0.483 453 G N 0.897 109.584 108.800 -0.189 0.000 2.846 453 G HA2 -0.046 4.109 3.960 0.325 0.000 0.660 453 G HA3 -0.046 4.109 3.960 0.325 0.000 0.660 453 G C -2.276 172.546 174.900 -0.131 0.000 1.464 453 G CA -0.404 44.606 45.100 -0.149 0.000 0.891 453 G HN 0.529 nan 8.290 nan 0.000 0.552 454 P HA 0.542 nan 4.420 nan 0.000 0.269 454 P C 0.220 177.491 177.300 -0.048 0.000 1.215 454 P CA 0.077 63.139 63.100 -0.064 0.000 0.780 454 P CB 0.781 32.459 31.700 -0.037 0.000 0.898 466 C N 2.700 121.988 119.300 -0.019 0.000 2.576 466 C HA 0.343 4.998 4.460 0.325 0.000 0.267 466 C C 2.919 177.845 174.990 -0.106 0.000 1.364 466 C CA 1.163 60.095 59.018 -0.143 0.000 1.723 466 C CB -1.224 26.309 27.740 -0.346 0.000 1.778 466 C HN 0.510 nan 8.230 nan 0.000 0.572 467 S N 1.026 116.683 115.700 -0.071 0.000 2.387 467 S HA -0.110 4.555 4.470 0.325 0.000 0.226 467 S C 1.709 176.065 174.600 -0.407 0.000 1.026 467 S CA 0.560 58.663 58.200 -0.163 0.000 0.972 467 S CB -0.329 62.926 63.200 0.092 0.000 0.814 467 S HN 0.520 nan 8.310 nan 0.000 0.477 468 L N 2.977 123.733 121.223 -0.779 0.000 2.079 468 L HA 0.030 4.565 4.340 0.325 0.000 0.210 468 L C 2.215 178.880 176.870 -0.342 0.000 1.081 468 L CA 1.898 56.262 54.840 -0.793 0.000 0.752 468 L CB -1.594 40.023 42.059 -0.738 0.000 0.896 468 L HN 0.309 nan 8.230 nan 0.000 0.433 469 G N -1.375 107.268 108.800 -0.261 0.000 2.459 469 G HA2 -0.284 3.872 3.960 0.325 0.000 0.217 469 G HA3 -0.284 3.872 3.960 0.325 0.000 0.217 469 G C 1.526 176.337 174.900 -0.148 0.000 1.183 469 G CA 1.009 45.998 45.100 -0.186 0.000 0.776 469 G HN 0.516 nan 8.290 nan 0.000 0.552 470 S N 0.338 115.969 115.700 -0.114 0.000 2.382 470 S HA -0.122 4.543 4.470 0.325 0.000 0.228 470 S C 2.460 177.036 174.600 -0.041 0.000 1.027 470 S CA 1.718 59.896 58.200 -0.038 0.000 0.991 470 S CB -0.547 62.712 63.200 0.099 0.000 0.823 470 S HN 0.445 nan 8.310 nan 0.000 0.469 471 T N 2.985 117.498 114.554 -0.067 0.000 2.674 471 T HA 0.026 4.571 4.350 0.325 0.000 0.265 471 T C 1.790 176.483 174.700 -0.012 0.000 1.039 471 T CA 1.248 63.334 62.100 -0.023 0.000 1.150 471 T CB -0.487 68.379 68.868 -0.003 0.000 0.864 471 T HN 0.327 nan 8.240 nan 0.000 0.427 472 I N 1.571 122.118 120.570 -0.039 0.000 2.163 472 I HA -0.210 4.155 4.170 0.325 0.000 0.243 472 I C 2.997 179.113 176.117 -0.001 0.000 1.085 472 I CA 1.214 62.509 61.300 -0.009 0.000 1.347 472 I CB -0.650 37.338 38.000 -0.019 0.000 1.044 472 I HN 0.190 nan 8.210 nan 0.000 0.408 473 A N -0.035 122.765 122.820 -0.033 0.000 1.917 473 A HA -0.278 4.237 4.320 0.325 0.000 0.219 473 A C 2.432 180.018 177.584 0.002 0.000 1.182 473 A CA 2.152 54.169 52.037 -0.034 0.000 0.633 473 A CB -1.317 17.619 19.000 -0.106 0.000 0.819 473 A HN 0.578 nan 8.150 nan 0.000 0.448 474 C N -1.090 118.215 119.300 0.009 0.000 2.446 474 C HA -0.031 4.624 4.460 0.325 0.000 0.279 474 C C 2.859 177.871 174.990 0.037 0.000 1.366 474 C CA 1.159 60.195 59.018 0.029 0.000 1.763 474 C CB -0.963 26.796 27.740 0.031 0.000 1.929 474 C HN 0.579 nan 8.230 nan 0.000 0.509 475 M N 0.548 120.172 119.600 0.040 0.000 2.134 475 M HA 0.038 4.713 4.480 0.325 0.000 0.262 475 M C 2.019 178.354 176.300 0.058 0.000 1.076 475 M CA 1.652 56.982 55.300 0.050 0.000 1.143 475 M CB -1.322 31.313 32.600 0.058 0.000 1.346 475 M HN 0.301 nan 8.290 nan 0.000 0.421 476 I N 0.011 120.618 120.570 0.062 0.000 2.264 476 I HA -0.192 4.173 4.170 0.325 0.000 0.248 476 I C 2.567 178.736 176.117 0.087 0.000 1.111 476 I CA 1.312 62.656 61.300 0.073 0.000 1.382 476 I CB -1.415 36.630 38.000 0.075 0.000 1.060 476 I HN 0.331 nan 8.210 nan 0.000 0.418 477 G N 1.144 109.995 108.800 0.085 0.000 2.513 477 G HA2 -0.252 3.903 3.960 0.325 0.000 0.219 477 G HA3 -0.252 3.903 3.960 0.325 0.000 0.219 477 G C 1.656 176.661 174.900 0.174 0.000 1.160 477 G CA 1.070 46.242 45.100 0.119 0.000 0.767 477 G HN 0.529 nan 8.290 nan 0.000 0.571 478 G N -0.777 108.080 108.800 0.095 0.000 2.712 478 G HA2 0.122 4.277 3.960 0.325 0.000 0.212 478 G HA3 0.122 4.277 3.960 0.325 0.000 0.212 478 G C 0.801 175.753 174.900 0.087 0.000 1.142 478 G CA -0.149 44.966 45.100 0.025 0.000 0.789 478 G HN 0.301 nan 8.290 nan 0.000 0.535 479 Q N 1.269 121.138 119.800 0.116 0.000 2.286 479 Q HA 0.162 4.697 4.340 0.325 0.000 0.290 479 Q C -2.022 174.064 176.000 0.143 0.000 1.049 479 Q CA -1.035 54.830 55.803 0.103 0.000 0.923 479 Q CB 1.073 29.857 28.738 0.077 0.000 1.183 479 Q HN 0.219 nan 8.270 nan 0.000 0.383 480 P HA 0.114 nan 4.420 nan 0.000 0.279 480 P C 0.527 177.853 177.300 0.043 0.000 1.282 480 P CA -0.407 62.758 63.100 0.109 0.000 0.788 480 P CB 0.513 32.262 31.700 0.081 0.000 1.139 481 S N -0.875 114.835 115.700 0.016 0.000 2.469 481 S HA -0.157 4.508 4.470 0.325 0.000 0.238 481 S C 0.952 175.546 174.600 -0.009 0.000 0.998 481 S CA 1.485 59.678 58.200 -0.013 0.000 0.957 481 S CB -0.703 62.485 63.200 -0.020 0.000 0.764 481 S HN 0.413 nan 8.310 nan 0.000 0.514 482 E N 0.143 120.347 120.200 0.007 0.000 2.473 482 E HA 0.284 4.830 4.350 0.325 0.000 0.204 482 E C 1.332 177.942 176.600 0.018 0.000 0.994 482 E CA 0.296 56.701 56.400 0.009 0.000 0.945 482 E CB -0.203 29.505 29.700 0.014 0.000 0.990 482 E HN 0.418 nan 8.360 nan 0.000 0.493 483 G N 0.977 109.792 108.800 0.026 0.000 2.394 483 G HA2 0.033 4.188 3.960 0.325 0.000 0.256 483 G HA3 0.033 4.188 3.960 0.325 0.000 0.256 483 G C -0.299 174.625 174.900 0.040 0.000 1.504 483 G CA -0.201 44.924 45.100 0.042 0.000 1.051 483 G HN 0.208 nan 8.290 nan 0.000 0.550 484 N N -2.079 116.654 118.700 0.054 0.000 2.455 484 N HA 0.255 5.190 4.740 0.325 0.000 0.285 484 N C 0.498 176.040 175.510 0.052 0.000 1.080 484 N CA -0.640 52.431 53.050 0.035 0.000 0.932 484 N CB 1.789 40.284 38.487 0.014 0.000 1.610 484 N HN 0.271 nan 8.380 nan 0.000 0.493 485 L N 4.046 125.300 121.223 0.052 0.000 2.056 485 L HA 0.168 4.703 4.340 0.325 0.000 0.207 485 L C 1.514 178.487 176.870 0.171 0.000 1.078 485 L CA 1.772 56.667 54.840 0.092 0.000 0.749 485 L CB -0.741 41.362 42.059 0.074 0.000 0.901 485 L HN 0.718 nan 8.230 nan 0.000 0.433 486 F N 0.190 120.116 119.950 -0.040 0.000 2.051 486 F HA -0.228 4.495 4.527 0.326 0.000 0.296 486 F C 2.670 178.483 175.800 0.022 0.000 1.122 486 F CA 2.053 60.032 58.000 -0.036 0.000 1.201 486 F CB -0.890 38.039 39.000 -0.119 0.000 0.978 486 F HN 0.276 nan 8.300 nan 0.000 0.472 487 H N 0.219 119.238 119.070 -0.086 0.000 2.319 487 H HA -0.077 4.675 4.556 0.327 0.000 0.299 487 H C 2.410 177.680 175.328 -0.098 0.000 1.092 487 H CA 1.303 57.233 56.048 -0.197 0.000 1.302 487 H CB -1.278 28.425 29.762 -0.097 0.000 1.373 487 H HN 0.331 nan 8.280 nan 0.000 0.497 488 A N 0.866 123.753 122.820 0.112 0.000 1.881 488 A HA -0.232 4.283 4.320 0.325 0.000 0.219 488 A C 2.887 180.512 177.584 0.069 0.000 1.215 488 A CA 2.829 54.916 52.037 0.085 0.000 0.648 488 A CB -1.150 17.902 19.000 0.087 0.000 0.832 488 A HN 0.243 nan 8.150 nan 0.000 0.455 489 V N -0.520 119.442 119.914 0.080 0.000 2.255 489 V HA -0.270 4.045 4.120 0.325 0.000 0.247 489 V C 2.535 178.656 176.094 0.045 0.000 1.051 489 V CA 2.061 64.410 62.300 0.083 0.000 1.018 489 V CB -1.207 30.705 31.823 0.149 0.000 0.641 489 V HN 0.380 nan 8.190 nan 0.000 0.445 490 V N 0.440 120.338 119.914 -0.027 0.000 2.255 490 V HA -0.316 3.999 4.120 0.325 0.000 0.247 490 V C 2.808 178.911 176.094 0.015 0.000 1.051 490 V CA 2.209 64.479 62.300 -0.050 0.000 1.018 490 V CB -1.395 30.319 31.823 -0.181 0.000 0.641 490 V HN 0.569 nan 8.190 nan 0.000 0.445 491 A N 0.642 123.474 122.820 0.019 0.000 1.881 491 A HA -0.269 4.246 4.320 0.325 0.000 0.219 491 A C 2.463 180.127 177.584 0.133 0.000 1.215 491 A CA 2.633 54.712 52.037 0.070 0.000 0.648 491 A CB -1.570 17.462 19.000 0.054 0.000 0.832 491 A HN 0.583 nan 8.150 nan 0.000 0.455 492 G N -1.110 107.750 108.800 0.099 0.000 2.440 492 G HA2 -0.129 4.026 3.960 0.325 0.000 0.218 492 G HA3 -0.129 4.026 3.960 0.325 0.000 0.218 492 G C 1.511 176.478 174.900 0.112 0.000 1.154 492 G CA 1.356 46.516 45.100 0.099 0.000 0.767 492 G HN 0.398 nan 8.290 nan 0.000 0.552 493 V N 1.174 121.146 119.914 0.095 0.000 2.358 493 V HA -0.158 4.157 4.120 0.325 0.000 0.246 493 V C 2.960 179.133 176.094 0.133 0.000 1.047 493 V CA 1.632 63.995 62.300 0.105 0.000 1.035 493 V CB -0.334 31.533 31.823 0.074 0.000 0.658 493 V HN 0.276 nan 8.190 nan 0.000 0.452 494 M N -0.752 118.934 119.600 0.144 0.000 2.082 494 M HA -0.234 4.441 4.480 0.325 0.000 0.258 494 M C 2.291 178.706 176.300 0.191 0.000 1.071 494 M CA 1.992 57.417 55.300 0.209 0.000 1.103 494 M CB -1.218 31.555 32.600 0.289 0.000 1.307 494 M HN 0.292 nan 8.290 nan 0.000 0.409 495 L N -1.146 120.198 121.223 0.201 0.000 1.990 495 L HA -0.302 4.233 4.340 0.325 0.000 0.213 495 L C 2.651 179.427 176.870 -0.157 0.000 1.072 495 L CA 1.914 56.677 54.840 -0.128 0.000 0.755 495 L CB -0.652 41.427 42.059 0.032 0.000 0.889 495 L HN 0.229 nan 8.230 nan 0.000 0.432 496 Y N 0.612 120.852 120.300 -0.099 0.000 2.181 496 Y HA -0.330 4.417 4.550 0.327 0.000 0.288 496 Y C 2.609 178.461 175.900 -0.080 0.000 1.146 496 Y CA 2.144 60.195 58.100 -0.082 0.000 1.164 496 Y CB -0.067 38.375 38.460 -0.030 0.000 0.982 496 Y HN 0.053 nan 8.280 nan 0.000 0.515 497 K N 0.164 120.553 120.400 -0.018 0.000 2.031 497 K HA -0.030 4.485 4.320 0.325 0.000 0.205 497 K C 2.271 178.774 176.600 -0.162 0.000 1.049 497 K CA 1.265 57.508 56.287 -0.073 0.000 0.939 497 K CB -0.708 31.798 32.500 0.010 0.000 0.717 497 K HN 0.329 nan 8.250 nan 0.000 0.438 498 A N 0.733 123.439 122.820 -0.189 0.000 1.873 498 A HA -0.157 4.358 4.320 0.325 0.000 0.218 498 A C 2.307 179.673 177.584 -0.363 0.000 1.193 498 A CA 2.258 54.121 52.037 -0.291 0.000 0.629 498 A CB -1.237 17.443 19.000 -0.534 0.000 0.826 498 A HN 0.383 nan 8.150 nan 0.000 0.447 499 A N -0.914 121.646 122.820 -0.433 0.000 2.225 499 A HA 0.188 4.704 4.320 0.325 0.000 0.215 499 A C 2.108 179.464 177.584 -0.381 0.000 1.164 499 A CA 1.731 53.529 52.037 -0.399 0.000 0.710 499 A CB -0.979 17.793 19.000 -0.379 0.000 0.780 499 A HN 0.709 nan 8.150 nan 0.000 0.473 500 G N -0.737 107.857 108.800 -0.344 0.000 2.437 500 G HA2 0.129 4.284 3.960 0.325 0.000 0.212 500 G HA3 0.129 4.284 3.960 0.325 0.000 0.212 500 G C 1.750 176.578 174.900 -0.119 0.000 1.174 500 G CA 1.351 46.309 45.100 -0.238 0.000 0.811 500 G HN 0.718 nan 8.290 nan 0.000 0.537 501 K N 1.390 121.722 120.400 -0.113 0.000 1.987 501 K HA -0.009 4.506 4.320 0.325 0.000 0.216 501 K C 2.312 178.858 176.600 -0.090 0.000 1.051 501 K CA 1.566 57.810 56.287 -0.071 0.000 0.942 501 K CB -1.165 31.291 32.500 -0.073 0.000 0.722 501 K HN 0.333 nan 8.250 nan 0.000 0.444 502 I N 0.817 121.304 120.570 -0.138 0.000 2.181 502 I HA -0.354 4.011 4.170 0.325 0.000 0.247 502 I C 2.975 178.999 176.117 -0.155 0.000 1.081 502 I CA 1.630 62.846 61.300 -0.139 0.000 1.340 502 I CB -0.576 37.321 38.000 -0.172 0.000 1.036 502 I HN 0.514 nan 8.210 nan 0.000 0.417 503 A N 0.978 123.652 122.820 -0.244 0.000 1.873 503 A HA -0.219 4.296 4.320 0.325 0.000 0.215 503 A C 2.475 179.947 177.584 -0.187 0.000 1.186 503 A CA 2.163 53.987 52.037 -0.356 0.000 0.616 503 A CB -0.932 17.585 19.000 -0.805 0.000 0.823 503 A HN 0.551 nan 8.150 nan 0.000 0.442 504 S N 0.133 115.828 115.700 -0.009 0.000 2.440 504 S HA -0.199 4.466 4.470 0.325 0.000 0.238 504 S C 1.362 176.007 174.600 0.076 0.000 1.010 504 S CA 1.605 59.925 58.200 0.200 0.000 0.972 504 S CB -0.452 62.876 63.200 0.213 0.000 0.774 504 S HN 0.708 nan 8.310 nan 0.000 0.501 505 E N 0.781 120.985 120.200 0.008 0.000 2.400 505 E HA 0.132 4.677 4.350 0.325 0.000 0.195 505 E C 1.440 178.032 176.600 -0.013 0.000 1.012 505 E CA 0.375 56.773 56.400 -0.004 0.000 0.875 505 E CB 0.109 29.797 29.700 -0.020 0.000 0.859 505 E HN 0.560 nan 8.360 nan 0.000 0.498 506 K N 0.355 120.737 120.400 -0.029 0.000 2.373 506 K HA 0.144 4.659 4.320 0.325 0.000 0.202 506 K C 0.356 176.943 176.600 -0.021 0.000 1.025 506 K CA -0.098 56.169 56.287 -0.034 0.000 1.115 506 K CB 0.576 33.040 32.500 -0.060 0.000 0.858 506 K HN 0.144 nan 8.250 nan 0.000 0.525 507 C N -1.151 118.153 119.300 0.007 0.000 2.531 507 C HA 0.513 5.168 4.460 0.325 0.000 0.369 507 C C 0.510 175.520 174.990 0.033 0.000 1.258 507 C CA -0.918 58.118 59.018 0.030 0.000 1.876 507 C CB 1.050 28.844 27.740 0.090 0.000 2.256 507 C HN 0.220 nan 8.230 nan 0.000 0.510 508 N N 0.120 118.839 118.700 0.032 0.000 2.241 508 N HA 0.440 5.375 4.740 0.325 0.000 0.238 508 N C 0.242 175.763 175.510 0.017 0.000 1.244 508 N CA 0.807 53.869 53.050 0.019 0.000 0.880 508 N CB 1.370 39.861 38.487 0.007 0.000 1.179 508 N HN 1.215 nan 8.380 nan 0.000 0.513 509 G N -0.434 108.386 108.800 0.033 0.000 2.341 509 G HA2 0.010 4.165 3.960 0.325 0.000 0.293 509 G HA3 0.010 4.165 3.960 0.325 0.000 0.293 509 G C 0.194 175.114 174.900 0.034 0.000 1.298 509 G CA -0.204 44.905 45.100 0.015 0.000 0.868 509 G HN -0.051 nan 8.290 nan 0.000 0.540 510 S N -0.229 115.465 115.700 -0.009 0.000 2.359 510 S HA -0.055 4.610 4.470 0.325 0.000 0.224 510 S C 2.631 177.250 174.600 0.031 0.000 1.035 510 S CA 2.401 60.589 58.200 -0.021 0.000 1.018 510 S CB -0.886 62.274 63.200 -0.066 0.000 0.876 510 S HN 1.654 nan 8.310 nan 0.000 0.448 511 G N 2.312 111.114 108.800 0.004 0.000 2.631 511 G HA2 -0.323 3.832 3.960 0.325 0.000 0.219 511 G HA3 -0.323 3.832 3.960 0.325 0.000 0.219 511 G C 1.696 176.608 174.900 0.019 0.000 1.214 511 G CA 1.908 47.006 45.100 -0.004 0.000 0.785 511 G HN 0.727 nan 8.290 nan 0.000 0.596 512 S N -0.285 115.435 115.700 0.034 0.000 2.481 512 S HA 0.062 4.727 4.470 0.325 0.000 0.231 512 S C 2.028 176.655 174.600 0.044 0.000 0.996 512 S CA 0.997 59.212 58.200 0.025 0.000 0.942 512 S CB -0.360 62.846 63.200 0.011 0.000 0.768 512 S HN 0.397 nan 8.310 nan 0.000 0.520 513 F N 1.954 121.875 119.950 -0.048 0.000 2.186 513 F HA 0.002 4.724 4.527 0.324 0.000 0.299 513 F C 2.591 178.369 175.800 -0.036 0.000 1.090 513 F CA 1.534 59.506 58.000 -0.045 0.000 1.307 513 F CB -0.270 38.699 39.000 -0.051 0.000 1.019 513 F HN 0.238 nan 8.300 nan 0.000 0.489 514 Q N -0.135 119.775 119.800 0.183 0.000 1.990 514 Q HA -0.204 4.331 4.340 0.325 0.000 0.200 514 Q C 2.438 178.464 176.000 0.043 0.000 0.980 514 Q CA 2.172 58.013 55.803 0.064 0.000 0.832 514 Q CB -0.505 28.149 28.738 -0.140 0.000 0.897 514 Q HN 0.423 nan 8.270 nan 0.000 0.427 515 V N 0.637 120.557 119.914 0.009 0.000 2.407 515 V HA -0.213 4.102 4.120 0.325 0.000 0.248 515 V C 1.760 177.827 176.094 -0.044 0.000 1.055 515 V CA 1.996 64.301 62.300 0.009 0.000 1.049 515 V CB -0.322 31.498 31.823 -0.006 0.000 0.662 515 V HN 0.387 nan 8.190 nan 0.000 0.455 516 E N -0.085 120.048 120.200 -0.112 0.000 2.208 516 E HA -0.111 4.434 4.350 0.325 0.000 0.193 516 E C 2.124 178.575 176.600 -0.249 0.000 0.988 516 E CA 1.235 57.533 56.400 -0.171 0.000 0.828 516 E CB -0.196 29.388 29.700 -0.192 0.000 0.763 516 E HN 0.661 nan 8.360 nan 0.000 0.478 517 L N 0.557 121.583 121.223 -0.329 0.000 1.994 517 L HA -0.159 4.376 4.340 0.325 0.000 0.208 517 L C 2.346 179.138 176.870 -0.131 0.000 1.071 517 L CA 1.136 55.779 54.840 -0.328 0.000 0.745 517 L CB -0.218 41.685 42.059 -0.260 0.000 0.892 517 L HN 0.095 nan 8.230 nan 0.000 0.431 518 I N -0.026 120.539 120.570 -0.008 0.000 2.226 518 I HA -0.333 4.033 4.170 0.325 0.000 0.245 518 I C 2.106 178.221 176.117 -0.002 0.000 1.100 518 I CA 1.288 62.596 61.300 0.013 0.000 1.374 518 I CB -0.365 37.676 38.000 0.068 0.000 1.057 518 I HN 0.320 nan 8.210 nan 0.000 0.413 519 D N 0.989 121.373 120.400 -0.027 0.000 2.087 519 D HA -0.183 4.652 4.640 0.325 0.000 0.192 519 D C 2.271 178.575 176.300 0.006 0.000 0.993 519 D CA 1.773 55.767 54.000 -0.010 0.000 0.828 519 D CB -0.291 40.483 40.800 -0.044 0.000 0.968 519 D HN 0.324 nan 8.370 nan 0.000 0.448 520 A N 0.523 123.294 122.820 -0.081 0.000 1.948 520 A HA -0.165 4.351 4.320 0.325 0.000 0.220 520 A C 2.429 179.936 177.584 -0.129 0.000 1.177 520 A CA 1.060 53.022 52.037 -0.124 0.000 0.636 520 A CB -0.850 18.026 19.000 -0.206 0.000 0.815 520 A HN 0.271 nan 8.150 nan 0.000 0.449 521 L N -2.293 118.866 121.223 -0.107 0.000 2.131 521 L HA -0.197 4.338 4.340 0.325 0.000 0.210 521 L C 2.545 179.403 176.870 -0.020 0.000 1.092 521 L CA 1.730 56.517 54.840 -0.088 0.000 0.759 521 L CB -0.444 41.588 42.059 -0.046 0.000 0.903 521 L HN 0.660 nan 8.230 nan 0.000 0.435 522 Y N 0.532 120.787 120.300 -0.076 0.000 2.206 522 Y HA -0.146 4.599 4.550 0.325 0.000 0.292 522 Y C 2.729 178.607 175.900 -0.037 0.000 1.123 522 Y CA 1.320 59.393 58.100 -0.045 0.000 1.142 522 Y CB -0.035 38.402 38.460 -0.039 0.000 1.006 522 Y HN -0.078 nan 8.280 nan 0.000 0.518 523 R N -0.632 119.884 120.500 0.027 0.000 2.115 523 R HA -0.115 4.420 4.340 0.325 0.000 0.230 523 R C 1.907 178.154 176.300 -0.089 0.000 1.111 523 R CA 1.160 57.238 56.100 -0.036 0.000 0.976 523 R CB -0.355 29.966 30.300 0.034 0.000 0.870 523 R HN 0.309 nan 8.270 nan 0.000 0.445 524 L N 0.448 121.612 121.223 -0.098 0.000 2.179 524 L HA -0.070 4.465 4.340 0.325 0.000 0.208 524 L C 2.366 179.263 176.870 0.046 0.000 1.096 524 L CA 1.914 56.708 54.840 -0.076 0.000 0.779 524 L CB -0.504 41.382 42.059 -0.288 0.000 0.922 524 L HN 0.241 nan 8.230 nan 0.000 0.443 525 T N -5.031 109.505 114.554 -0.031 0.000 3.044 525 T HA -0.051 4.494 4.350 0.325 0.000 0.255 525 T C 2.007 176.666 174.700 -0.068 0.000 1.073 525 T CA 0.109 62.215 62.100 0.009 0.000 1.125 525 T CB -0.080 68.775 68.868 -0.021 0.000 0.908 525 T HN -0.028 nan 8.240 nan 0.000 0.480 526 R N 2.612 123.000 120.500 -0.187 0.000 2.237 526 R HA 0.109 4.644 4.340 0.325 0.000 0.219 526 R C 0.672 176.918 176.300 -0.090 0.000 1.080 526 R CA 0.769 56.746 56.100 -0.206 0.000 0.995 526 R CB -0.320 29.754 30.300 -0.377 0.000 0.875 526 R HN 0.862 nan 8.270 nan 0.000 0.462 527 E N -0.385 119.794 120.200 -0.034 0.000 2.437 527 E HA 0.240 4.785 4.350 0.325 0.000 0.238 527 E C -1.064 175.571 176.600 0.058 0.000 0.969 527 E CA -0.641 55.764 56.400 0.009 0.000 0.759 527 E CB 0.465 30.177 29.700 0.020 0.000 1.283 527 E HN -0.207 nan 8.360 nan 0.000 0.416 528 N N 2.663 121.379 118.700 0.027 0.000 2.416 528 N HA 0.009 4.944 4.740 0.325 0.000 0.291 528 N C -0.755 174.731 175.510 -0.040 0.000 1.257 528 N CA 0.345 53.403 53.050 0.013 0.000 1.043 528 N CB 0.478 38.948 38.487 -0.027 0.000 1.441 528 N HN 0.586 nan 8.380 nan 0.000 0.490 529 T N -1.150 113.389 114.554 -0.024 0.000 3.585 529 T HA 0.296 4.841 4.350 0.325 0.000 0.252 529 T C -2.122 172.373 174.700 -0.341 0.000 1.382 529 T CA -1.463 60.576 62.100 -0.101 0.000 1.584 529 T CB 1.351 70.225 68.868 0.010 0.000 0.892 529 T HN 0.021 nan 8.240 nan 0.000 0.671 530 P HA 0.014 nan 4.420 nan 0.000 0.221 530 P C 2.066 178.962 177.300 -0.674 0.000 1.145 530 P CA 0.766 63.101 63.100 -1.275 0.000 0.795 530 P CB -0.181 30.923 31.700 -0.992 0.000 0.775 531 V N -0.808 118.894 119.914 -0.353 0.000 2.469 531 V HA -0.300 4.015 4.120 0.325 0.000 0.251 531 V C 2.292 178.327 176.094 -0.098 0.000 1.064 531 V CA 2.897 65.087 62.300 -0.183 0.000 1.066 531 V CB -1.827 29.926 31.823 -0.118 0.000 0.667 531 V HN 0.120 nan 8.190 nan 0.000 0.461 532 T N -0.790 113.731 114.554 -0.055 0.000 2.951 532 T HA -0.027 4.518 4.350 0.325 0.000 0.268 532 T C 0.529 175.387 174.700 0.263 0.000 1.073 532 T CA 0.485 62.656 62.100 0.119 0.000 1.134 532 T CB -0.296 68.701 68.868 0.215 0.000 0.884 532 T HN 0.705 nan 8.240 nan 0.000 0.479 533 W N 0.654 121.934 121.300 -0.033 0.000 2.126 533 W HA 0.583 5.437 4.660 0.324 0.000 0.346 533 W C 1.457 177.955 176.519 -0.035 0.000 1.279 533 W CA -1.713 55.611 57.345 -0.036 0.000 1.259 533 W CB -0.213 29.224 29.460 -0.038 0.000 1.133 533 W HN 0.040 nan 8.180 nan 0.000 0.592 534 A N 2.752 125.678 122.820 0.177 0.000 1.930 534 A HA 0.048 4.563 4.320 0.325 0.000 0.215 534 A C -1.270 176.348 177.584 0.057 0.000 1.176 534 A CA 0.614 52.695 52.037 0.072 0.000 0.632 534 A CB -2.026 16.980 19.000 0.009 0.000 0.819 534 A HN 0.407 nan 8.150 nan 0.000 0.445 535 P HA 0.267 nan 4.420 nan 0.000 0.280 535 P C -1.199 176.131 177.300 0.049 0.000 1.244 535 P CA 0.038 63.163 63.100 0.042 0.000 0.784 535 P CB 0.844 32.578 31.700 0.057 0.000 0.913 536 K N 2.577 122.990 120.400 0.022 0.000 2.240 536 K HA 0.369 4.884 4.320 0.325 0.000 0.271 536 K C -0.341 176.279 176.600 0.033 0.000 1.018 536 K CA -0.915 55.389 56.287 0.028 0.000 0.874 536 K CB 0.977 33.494 32.500 0.029 0.000 1.098 536 K HN 0.309 nan 8.250 nan 0.000 0.458 537 L N 3.968 125.205 121.223 0.023 0.000 2.264 537 L HA 0.264 4.799 4.340 0.325 0.000 0.287 537 L C -0.322 176.555 176.870 0.013 0.000 1.039 537 L CA 0.323 55.171 54.840 0.012 0.000 0.829 537 L CB 0.567 42.613 42.059 -0.020 0.000 1.211 537 L HN 0.765 nan 8.230 nan 0.000 0.427 538 T N 0.551 115.132 114.554 0.045 0.000 2.910 538 T HA 0.512 5.057 4.350 0.325 0.000 0.287 538 T C 0.118 174.852 174.700 0.056 0.000 1.050 538 T CA -0.769 61.373 62.100 0.071 0.000 1.011 538 T CB 0.897 69.843 68.868 0.130 0.000 1.195 538 T HN 0.467 nan 8.240 nan 0.000 0.540 539 H N 0.390 119.529 119.070 0.115 0.000 2.551 539 H HA 0.575 5.326 4.556 0.325 0.000 0.358 539 H C 0.924 176.334 175.328 0.136 0.000 1.151 539 H CA 0.478 56.601 56.048 0.125 0.000 1.374 539 H CB 1.192 31.012 29.762 0.098 0.000 1.473 539 H HN 1.096 nan 8.280 nan 0.000 0.574 540 T N 0.000 114.723 114.554 0.282 0.000 3.816 540 T HA 0.000 4.545 4.350 0.325 0.000 0.228 540 T CA 0.000 62.219 62.100 0.198 0.000 1.349 540 T CB 0.000 68.989 68.868 0.201 0.000 0.612 540 T HN 0.000 nan 8.240 nan 0.000 0.658