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 3o84_1_A DATA FIRST_RESID 3 DATA SEQUENCE KQLIEFVRWS PERAQHYRNK GYWIDQPLTR ILTVGVQSHP HSLAIICGER DATA SEQUENCE QLSYIELDRL STNLATRLAE KGLGKGDTAL VQLPNVAEFY IVFFALLKAG DATA SEQUENCE VVVLNALYSH RQYELNAFIK QIQPKLLIGS RQHEVFSNNQ FIDSLHDVNL DATA SEQUENCE SPEIILMLNH QATDFGLLDW IETPAETFVD FSSTPADEVA FFQLSGXXTG DATA SEQUENCE TPKLIPRTHN DYDYSVRASA EICGLNSNTR LLCALPAPHN FMLSSPGALG DATA SEQUENCE VLHAGGCVVM APNPEPLNCF SIIQRHQVNM ASLVPSAVIM WLEKAAQYKD DATA SEQUENCE QIQSLKLLQV GGASFPESLA RQVPEVLNCK LQQVFGMAEG LVNYTRLDDS DATA SEQUENCE DEQIFTTQGR PISSDDEIKI VDEQYREVPE GEIGMLATRG PYTFCGYYQS DATA SEQUENCE PEHNSQVFDE DNYYYSGDLV QRTPDGNLRV VGRIK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.624 176.600 0.040 0.000 0.988 3 K CA 0.000 56.306 56.287 0.032 0.000 0.838 3 K CB 0.000 32.516 32.500 0.026 0.000 1.064 4 Q N 0.654 120.483 119.800 0.048 0.000 2.314 4 Q HA 0.574 4.913 4.340 -0.002 0.000 0.258 4 Q C -0.039 176.005 176.000 0.073 0.000 0.954 4 Q CA -0.505 55.334 55.803 0.061 0.000 0.890 4 Q CB 1.108 29.885 28.738 0.065 0.000 1.210 4 Q HN 0.506 nan 8.270 nan 0.000 0.410 5 L N 2.139 123.412 121.223 0.083 0.000 2.436 5 L HA 0.152 4.490 4.340 -0.002 0.000 0.265 5 L C 0.180 177.129 176.870 0.133 0.000 1.168 5 L CA -0.763 54.131 54.840 0.091 0.000 0.815 5 L CB 0.187 42.304 42.059 0.097 0.000 1.109 5 L HN 0.517 nan 8.230 nan 0.000 0.462 6 I N 1.767 122.409 120.570 0.120 0.000 2.826 6 I HA -0.117 4.052 4.170 -0.002 0.000 0.295 6 I C 0.670 176.985 176.117 0.329 0.000 1.213 6 I CA 0.733 62.153 61.300 0.200 0.000 1.436 6 I CB -0.085 37.949 38.000 0.057 0.000 1.348 6 I HN 0.508 nan 8.210 nan 0.000 0.570 7 E N 6.815 127.265 120.200 0.416 0.000 2.354 7 E HA 0.510 4.859 4.350 -0.002 0.000 0.269 7 E C -0.815 176.117 176.600 0.554 0.000 1.036 7 E CA -0.101 56.529 56.400 0.384 0.000 0.876 7 E CB 0.928 30.751 29.700 0.206 0.000 1.009 7 E HN 0.463 nan 8.360 nan 0.000 0.416 8 F N -1.645 118.397 119.950 0.154 0.000 2.713 8 F HA 0.472 4.998 4.527 -0.003 0.000 0.311 8 F C -1.569 174.242 175.800 0.020 0.000 1.141 8 F CA -1.425 56.654 58.000 0.131 0.000 0.939 8 F CB 0.683 39.758 39.000 0.124 0.000 1.325 8 F HN 0.075 nan 8.300 nan 0.000 0.453 9 V N 2.838 122.628 119.914 -0.207 0.000 2.432 9 V HA 0.426 4.545 4.120 -0.002 0.000 0.271 9 V C 0.308 176.085 176.094 -0.528 0.000 1.046 9 V CA -0.458 61.594 62.300 -0.413 0.000 0.945 9 V CB 0.763 32.348 31.823 -0.396 0.000 0.992 9 V HN 0.726 nan 8.190 nan 0.000 0.471 10 R N 3.602 123.777 120.500 -0.542 0.000 2.531 10 R HA 0.259 4.598 4.340 -0.002 0.000 0.273 10 R C -0.121 176.155 176.300 -0.040 0.000 1.070 10 R CA -0.417 55.547 56.100 -0.226 0.000 1.112 10 R CB 0.784 30.996 30.300 -0.146 0.000 1.049 10 R HN 0.673 nan 8.270 nan 0.000 0.508 11 W N 1.290 122.682 121.300 0.153 0.000 2.137 11 W HA -0.018 4.641 4.660 -0.001 0.000 0.344 11 W C 0.815 177.369 176.519 0.058 0.000 1.286 11 W CA -0.125 57.315 57.345 0.158 0.000 1.240 11 W CB 0.527 30.190 29.460 0.340 0.000 1.141 11 W HN 0.562 nan 8.180 nan 0.000 0.579 12 S N 2.210 118.035 115.700 0.209 0.000 2.568 12 S HA 0.040 4.508 4.470 -0.002 0.000 0.282 12 S C -1.158 173.494 174.600 0.087 0.000 1.338 12 S CA -0.964 57.291 58.200 0.092 0.000 1.045 12 S CB 1.241 64.458 63.200 0.029 0.000 0.873 12 S HN 0.270 nan 8.310 nan 0.000 0.516 13 P HA -0.087 nan 4.420 nan 0.000 0.218 13 P C 0.803 178.076 177.300 -0.044 0.000 1.149 13 P CA 1.217 64.333 63.100 0.026 0.000 0.817 13 P CB -0.040 31.673 31.700 0.021 0.000 0.785 14 E N -0.043 120.118 120.200 -0.064 0.000 2.106 14 E HA -0.114 4.235 4.350 -0.002 0.000 0.192 14 E C 2.265 178.734 176.600 -0.218 0.000 0.984 14 E CA 1.012 57.344 56.400 -0.114 0.000 0.806 14 E CB -0.656 28.986 29.700 -0.097 0.000 0.750 14 E HN 0.256 nan 8.360 nan 0.000 0.458 15 R N 0.294 120.639 120.500 -0.258 0.000 2.073 15 R HA 0.089 4.428 4.340 -0.002 0.000 0.229 15 R C 2.340 178.061 176.300 -0.966 0.000 1.120 15 R CA 1.050 56.795 56.100 -0.592 0.000 0.967 15 R CB -0.430 29.682 30.300 -0.312 0.000 0.862 15 R HN 0.215 nan 8.270 nan 0.000 0.436 16 A N 1.329 123.836 122.820 -0.521 0.000 1.892 16 A HA -0.278 4.040 4.320 -0.002 0.000 0.218 16 A C 2.139 179.448 177.584 -0.458 0.000 1.188 16 A CA 1.619 53.322 52.037 -0.557 0.000 0.631 16 A CB -0.639 18.367 19.000 0.010 0.000 0.822 16 A HN 0.382 nan 8.150 nan 0.000 0.447 17 Q N -1.445 118.194 119.800 -0.269 0.000 2.050 17 Q HA -0.298 4.040 4.340 -0.002 0.000 0.202 17 Q C 2.053 177.906 176.000 -0.245 0.000 0.980 17 Q CA 2.177 57.869 55.803 -0.186 0.000 0.840 17 Q CB -0.321 28.352 28.738 -0.109 0.000 0.898 17 Q HN 0.851 nan 8.270 nan 0.000 0.424 18 H N -0.512 118.303 119.070 -0.425 0.000 2.353 18 H HA -0.190 4.365 4.556 -0.002 0.000 0.298 18 H C 1.473 176.557 175.328 -0.407 0.000 1.103 18 H CA 2.413 58.216 56.048 -0.409 0.000 1.293 18 H CB -0.430 29.060 29.762 -0.453 0.000 1.372 18 H HN 0.430 nan 8.280 nan 0.000 0.501 19 Y N -0.366 119.594 120.300 -0.566 0.000 2.373 19 Y HA -0.098 4.451 4.550 -0.002 0.000 0.293 19 Y C 2.696 178.197 175.900 -0.665 0.000 1.129 19 Y CA 0.412 58.037 58.100 -0.792 0.000 1.226 19 Y CB 0.054 37.718 38.460 -1.326 0.000 1.000 19 Y HN 0.124 nan 8.280 nan 0.000 0.549 20 R N 0.259 120.566 120.500 -0.322 0.000 2.062 20 R HA -0.114 4.225 4.340 -0.002 0.000 0.229 20 R C 1.848 178.018 176.300 -0.217 0.000 1.128 20 R CA 1.278 57.291 56.100 -0.144 0.000 0.960 20 R CB -0.298 29.979 30.300 -0.038 0.000 0.855 20 R HN 0.315 nan 8.270 nan 0.000 0.432 21 N N 0.859 119.396 118.700 -0.273 0.000 2.149 21 N HA -0.145 4.594 4.740 -0.002 0.000 0.188 21 N C 1.355 176.647 175.510 -0.363 0.000 1.019 21 N CA 1.121 54.013 53.050 -0.263 0.000 0.857 21 N CB -0.063 38.287 38.487 -0.228 0.000 0.997 21 N HN 0.049 nan 8.380 nan 0.000 0.426 22 K N -0.150 119.879 120.400 -0.618 0.000 2.439 22 K HA 0.074 4.393 4.320 -0.002 0.000 0.197 22 K C 1.040 177.263 176.600 -0.628 0.000 1.041 22 K CA 0.570 56.371 56.287 -0.810 0.000 0.970 22 K CB -0.288 31.247 32.500 -1.607 0.000 0.773 22 K HN 0.347 nan 8.250 nan 0.000 0.479 23 G N 0.763 109.315 108.800 -0.413 0.000 2.141 23 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.242 23 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.242 23 G C 0.616 175.503 174.900 -0.020 0.000 0.982 23 G CA 0.411 45.420 45.100 -0.151 0.000 0.662 23 G HN 0.175 nan 8.290 nan 0.000 0.527 24 Y N -1.112 119.074 120.300 -0.191 0.000 2.153 24 Y HA 0.257 4.806 4.550 -0.002 0.000 0.289 24 Y C 1.601 177.513 175.900 0.021 0.000 1.127 24 Y CA 0.132 57.972 58.100 -0.433 0.000 1.131 24 Y CB -0.445 37.356 38.460 -1.097 0.000 0.995 24 Y HN 0.332 nan 8.280 nan 0.000 0.505 25 W N 1.970 123.236 121.300 -0.056 0.000 2.332 25 W HA 0.361 5.019 4.660 -0.003 0.000 0.306 25 W C 0.888 177.405 176.519 -0.003 0.000 1.149 25 W CA -1.584 55.752 57.345 -0.015 0.000 1.271 25 W CB 0.129 29.569 29.460 -0.033 0.000 1.243 25 W HN 0.047 nan 8.180 nan 0.000 0.459 26 I N -0.884 119.811 120.570 0.208 0.000 3.976 26 I HA 0.201 4.369 4.170 -0.002 0.000 0.337 26 I C 0.008 176.178 176.117 0.088 0.000 1.359 26 I CA -0.234 61.142 61.300 0.126 0.000 1.098 26 I CB 0.072 38.137 38.000 0.109 0.000 1.027 26 I HN 0.216 nan 8.210 nan 0.000 0.394 27 D N 2.280 122.729 120.400 0.081 0.000 2.723 27 D HA -0.135 4.503 4.640 -0.002 0.000 0.236 27 D C -0.282 176.019 176.300 0.002 0.000 1.138 27 D CA 0.863 54.884 54.000 0.034 0.000 0.676 27 D CB -0.483 40.348 40.800 0.052 0.000 1.069 27 D HN 0.573 nan 8.370 nan 0.000 0.430 28 Q N -0.096 119.706 119.800 0.004 0.000 2.345 28 Q HA 0.450 4.789 4.340 -0.002 0.000 0.268 28 Q C -2.159 173.805 176.000 -0.060 0.000 1.054 28 Q CA -1.533 54.259 55.803 -0.019 0.000 0.835 28 Q CB 2.144 30.896 28.738 0.023 0.000 1.339 28 Q HN 0.065 nan 8.270 nan 0.000 0.447 29 P HA 0.087 nan 4.420 nan 0.000 0.272 29 P C 0.657 177.986 177.300 0.047 0.000 1.230 29 P CA -0.164 62.735 63.100 -0.335 0.000 0.788 29 P CB 0.953 32.422 31.700 -0.383 0.000 0.949 30 L N 0.809 122.223 121.223 0.318 0.000 2.265 30 L HA -0.158 4.181 4.340 -0.002 0.000 0.215 30 L C 2.480 179.513 176.870 0.272 0.000 1.117 30 L CA 2.102 57.096 54.840 0.256 0.000 0.782 30 L CB -1.170 40.979 42.059 0.150 0.000 0.914 30 L HN 0.525 nan 8.230 nan 0.000 0.441 31 T N -2.939 111.748 114.554 0.222 0.000 2.977 31 T HA -0.263 4.086 4.350 -0.002 0.000 0.271 31 T C 1.922 176.717 174.700 0.158 0.000 1.105 31 T CA 0.826 63.081 62.100 0.258 0.000 1.116 31 T CB -0.416 68.543 68.868 0.152 0.000 0.878 31 T HN 0.323 nan 8.240 nan 0.000 0.509 32 R N 0.860 121.438 120.500 0.130 0.000 2.119 32 R HA -0.120 4.219 4.340 -0.002 0.000 0.246 32 R C 2.238 178.610 176.300 0.119 0.000 1.146 32 R CA 1.890 58.050 56.100 0.099 0.000 0.962 32 R CB -0.652 29.710 30.300 0.102 0.000 0.863 32 R HN 0.534 nan 8.270 nan 0.000 0.442 33 I N 0.710 121.400 120.570 0.200 0.000 2.151 33 I HA -0.351 3.818 4.170 -0.002 0.000 0.243 33 I C 2.365 178.540 176.117 0.097 0.000 1.080 33 I CA 1.361 62.793 61.300 0.220 0.000 1.339 33 I CB -0.216 38.002 38.000 0.363 0.000 1.039 33 I HN 0.261 nan 8.210 nan 0.000 0.409 34 L N -0.343 120.858 121.223 -0.037 0.000 2.044 34 L HA -0.164 4.175 4.340 -0.002 0.000 0.205 34 L C 2.679 179.513 176.870 -0.060 0.000 1.075 34 L CA 1.572 56.332 54.840 -0.134 0.000 0.747 34 L CB -0.828 41.014 42.059 -0.362 0.000 0.903 34 L HN 0.257 nan 8.230 nan 0.000 0.435 35 T N -0.342 114.185 114.554 -0.044 0.000 2.665 35 T HA -0.197 4.152 4.350 -0.002 0.000 0.268 35 T C 1.941 176.590 174.700 -0.084 0.000 1.035 35 T CA 1.529 63.599 62.100 -0.050 0.000 1.151 35 T CB -0.323 68.530 68.868 -0.025 0.000 0.862 35 T HN 0.063 nan 8.240 nan 0.000 0.438 36 V N 1.214 121.083 119.914 -0.075 0.000 2.358 36 V HA -0.057 4.061 4.120 -0.002 0.000 0.246 36 V C 2.869 178.798 176.094 -0.275 0.000 1.047 36 V CA 1.897 64.121 62.300 -0.125 0.000 1.035 36 V CB -1.319 30.465 31.823 -0.066 0.000 0.658 36 V HN 0.609 nan 8.190 nan 0.000 0.452 37 G N -0.259 108.370 108.800 -0.285 0.000 2.418 37 G HA2 -0.192 3.767 3.960 -0.002 0.000 0.217 37 G HA3 -0.192 3.767 3.960 -0.002 0.000 0.217 37 G C 1.676 176.157 174.900 -0.699 0.000 1.158 37 G CA 1.163 45.871 45.100 -0.654 0.000 0.771 37 G HN 0.371 nan 8.290 nan 0.000 0.545 38 V N 0.475 120.220 119.914 -0.282 0.000 2.407 38 V HA -0.244 3.875 4.120 -0.002 0.000 0.248 38 V C 2.878 178.818 176.094 -0.256 0.000 1.055 38 V CA 2.223 64.400 62.300 -0.205 0.000 1.049 38 V CB -0.528 31.232 31.823 -0.106 0.000 0.662 38 V HN 0.424 nan 8.190 nan 0.000 0.455 39 Q N -0.486 119.163 119.800 -0.252 0.000 2.167 39 Q HA -0.124 4.215 4.340 -0.002 0.000 0.202 39 Q C 2.377 178.226 176.000 -0.251 0.000 0.970 39 Q CA 1.859 57.537 55.803 -0.208 0.000 0.855 39 Q CB -0.084 28.561 28.738 -0.156 0.000 0.911 39 Q HN 0.637 nan 8.270 nan 0.000 0.438 40 S N -0.350 115.103 115.700 -0.411 0.000 2.441 40 S HA -0.018 4.451 4.470 -0.002 0.000 0.224 40 S C 0.073 174.490 174.600 -0.305 0.000 1.043 40 S CA 0.489 58.467 58.200 -0.370 0.000 0.948 40 S CB 0.206 63.167 63.200 -0.399 0.000 0.810 40 S HN 0.576 nan 8.310 nan 0.000 0.504 41 H N -1.918 117.021 119.070 -0.220 0.000 2.927 41 H HA 0.352 4.907 4.556 -0.002 0.000 0.213 41 H C -2.827 172.381 175.328 -0.199 0.000 1.363 41 H CA -1.521 54.408 56.048 -0.199 0.000 1.369 41 H CB -0.574 29.051 29.762 -0.227 0.000 2.040 41 H HN -0.024 nan 8.280 nan 0.000 0.544 42 P HA -0.203 nan 4.420 nan 0.000 0.218 42 P C 0.604 177.792 177.300 -0.186 0.000 1.148 42 P CA 1.484 64.431 63.100 -0.256 0.000 0.822 42 P CB 0.306 31.710 31.700 -0.493 0.000 0.784 43 H N -0.760 118.372 119.070 0.103 0.000 2.551 43 H HA 0.166 4.721 4.556 -0.002 0.000 0.271 43 H C 1.073 176.468 175.328 0.112 0.000 0.984 43 H CA 0.134 56.237 56.048 0.092 0.000 1.164 43 H CB -0.157 29.636 29.762 0.052 0.000 1.437 43 H HN 0.214 nan 8.280 nan 0.000 0.550 44 S N 1.057 116.894 115.700 0.228 0.000 2.593 44 S HA 0.198 4.667 4.470 -0.002 0.000 0.269 44 S C 0.430 175.176 174.600 0.244 0.000 1.334 44 S CA -0.736 57.572 58.200 0.181 0.000 1.015 44 S CB 1.025 64.263 63.200 0.063 0.000 0.912 44 S HN 0.171 nan 8.310 nan 0.000 0.541 45 L N 2.188 123.493 121.223 0.137 0.000 2.410 45 L HA 0.342 4.681 4.340 -0.002 0.000 0.273 45 L C 1.249 178.119 176.870 0.000 0.000 1.144 45 L CA -0.200 54.674 54.840 0.057 0.000 0.863 45 L CB 0.625 42.691 42.059 0.012 0.000 1.140 45 L HN 1.027 nan 8.230 nan 0.000 0.463 46 A N 5.323 128.005 122.820 -0.229 0.000 1.963 46 A HA 0.403 4.722 4.320 -0.002 0.000 0.207 46 A C 0.727 178.120 177.584 -0.318 0.000 1.243 46 A CA 0.537 52.247 52.037 -0.545 0.000 0.728 46 A CB 0.363 18.737 19.000 -1.042 0.000 0.895 46 A HN 0.582 nan 8.150 nan 0.000 0.467 47 I N 0.298 120.734 120.570 -0.225 0.000 2.569 47 I HA 0.401 4.569 4.170 -0.002 0.000 0.290 47 I C -1.442 174.601 176.117 -0.124 0.000 1.088 47 I CA -0.377 60.822 61.300 -0.169 0.000 1.047 47 I CB 2.261 40.185 38.000 -0.126 0.000 1.237 47 I HN 0.051 nan 8.210 nan 0.000 0.421 48 I N 5.488 125.969 120.570 -0.149 0.000 2.354 48 I HA 0.377 4.546 4.170 -0.002 0.000 0.292 48 I C -0.724 175.305 176.117 -0.147 0.000 0.989 48 I CA -0.432 60.749 61.300 -0.197 0.000 1.188 48 I CB 1.684 39.441 38.000 -0.406 0.000 1.342 48 I HN 0.550 nan 8.210 nan 0.000 0.457 49 C N 6.634 125.884 119.300 -0.084 0.000 2.571 49 C HA 0.695 5.154 4.460 -0.002 0.000 0.343 49 C C 0.912 175.902 174.990 0.000 0.000 1.082 49 C CA 0.502 59.505 59.018 -0.025 0.000 1.339 49 C CB -0.672 27.078 27.740 0.017 0.000 1.893 49 C HN 1.134 nan 8.230 nan 0.000 0.445 50 G N 5.497 114.309 108.800 0.020 0.000 2.634 50 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.318 50 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.318 50 G C 0.716 175.663 174.900 0.077 0.000 1.207 50 G CA 0.817 45.950 45.100 0.054 0.000 0.987 50 G HN 0.713 nan 8.290 nan 0.000 0.547 51 E N 1.992 122.227 120.200 0.058 0.000 2.502 51 E HA 0.092 4.441 4.350 -0.002 0.000 0.194 51 E C 1.549 178.177 176.600 0.047 0.000 1.062 51 E CA 0.333 56.770 56.400 0.062 0.000 0.867 51 E CB 0.108 29.835 29.700 0.045 0.000 0.888 51 E HN 0.528 nan 8.360 nan 0.000 0.510 52 R N 0.748 121.265 120.500 0.029 0.000 2.457 52 R HA 0.365 4.704 4.340 -0.002 0.000 0.284 52 R C 0.126 176.424 176.300 -0.003 0.000 1.024 52 R CA -0.150 55.961 56.100 0.018 0.000 1.025 52 R CB 0.938 31.250 30.300 0.020 0.000 1.063 52 R HN -0.060 nan 8.270 nan 0.000 0.493 53 Q N 2.538 122.339 119.800 0.003 0.000 2.337 53 Q HA 0.319 4.658 4.340 -0.002 0.000 0.264 53 Q C -1.138 174.859 176.000 -0.005 0.000 1.007 53 Q CA -0.324 55.473 55.803 -0.010 0.000 0.727 53 Q CB 1.999 30.743 28.738 0.010 0.000 1.256 53 Q HN 0.338 nan 8.270 nan 0.000 0.467 54 L N 2.624 123.831 121.223 -0.027 0.000 2.265 54 L HA 0.363 4.701 4.340 -0.002 0.000 0.289 54 L C 0.564 177.401 176.870 -0.056 0.000 1.033 54 L CA -0.414 54.408 54.840 -0.030 0.000 0.814 54 L CB 1.291 43.325 42.059 -0.041 0.000 1.203 54 L HN 0.647 nan 8.230 nan 0.000 0.423 55 S N 1.942 117.641 115.700 -0.002 0.000 2.617 55 S HA 0.115 4.583 4.470 -0.002 0.000 0.259 55 S C 1.088 175.674 174.600 -0.023 0.000 1.301 55 S CA -0.263 57.962 58.200 0.041 0.000 0.984 55 S CB 0.546 63.828 63.200 0.137 0.000 0.954 55 S HN 0.450 nan 8.310 nan 0.000 0.572 56 Y N 0.188 120.486 120.300 -0.004 0.000 2.165 56 Y HA -0.084 4.465 4.550 -0.002 0.000 0.286 56 Y C 2.233 178.085 175.900 -0.079 0.000 1.155 56 Y CA 1.686 59.760 58.100 -0.043 0.000 1.164 56 Y CB -0.390 38.069 38.460 -0.002 0.000 0.978 56 Y HN 0.679 nan 8.280 nan 0.000 0.513 57 I N -0.228 120.383 120.570 0.068 0.000 2.394 57 I HA -0.253 3.916 4.170 -0.002 0.000 0.251 57 I C 1.916 178.039 176.117 0.009 0.000 1.136 57 I CA 1.391 62.691 61.300 -0.000 0.000 1.425 57 I CB -0.103 37.860 38.000 -0.062 0.000 1.079 57 I HN 0.280 nan 8.210 nan 0.000 0.425 58 E N 0.226 120.439 120.200 0.022 0.000 2.047 58 E HA -0.253 4.096 4.350 -0.002 0.000 0.191 58 E C 2.053 178.647 176.600 -0.010 0.000 0.987 58 E CA 1.208 57.617 56.400 0.016 0.000 0.799 58 E CB -0.202 29.514 29.700 0.025 0.000 0.752 58 E HN 0.344 nan 8.360 nan 0.000 0.449 59 L N 1.856 123.048 121.223 -0.052 0.000 2.043 59 L HA -0.230 4.109 4.340 -0.002 0.000 0.212 59 L C 1.833 178.656 176.870 -0.078 0.000 1.075 59 L CA 2.074 56.865 54.840 -0.082 0.000 0.752 59 L CB -0.520 41.424 42.059 -0.193 0.000 0.891 59 L HN 0.028 nan 8.230 nan 0.000 0.432 60 D N -0.942 119.409 120.400 -0.082 0.000 2.084 60 D HA -0.177 4.462 4.640 -0.002 0.000 0.196 60 D C 2.306 178.600 176.300 -0.010 0.000 0.985 60 D CA 1.350 55.312 54.000 -0.062 0.000 0.826 60 D CB 0.000 40.769 40.800 -0.052 0.000 0.978 60 D HN 0.267 nan 8.370 nan 0.000 0.456 61 R N -0.328 120.174 120.500 0.002 0.000 2.083 61 R HA -0.085 4.254 4.340 -0.002 0.000 0.237 61 R C 2.560 178.876 176.300 0.027 0.000 1.137 61 R CA 1.031 57.144 56.100 0.021 0.000 0.951 61 R CB -0.429 29.885 30.300 0.024 0.000 0.851 61 R HN 0.312 nan 8.270 nan 0.000 0.434 62 L N 0.462 121.699 121.223 0.024 0.000 2.093 62 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 62 L C 2.661 179.552 176.870 0.035 0.000 1.085 62 L CA 1.396 56.255 54.840 0.032 0.000 0.755 62 L CB -0.536 41.544 42.059 0.036 0.000 0.904 62 L HN 0.278 nan 8.230 nan 0.000 0.435 63 S N -1.665 114.057 115.700 0.037 0.000 2.387 63 S HA -0.149 4.320 4.470 -0.002 0.000 0.226 63 S C 1.950 176.567 174.600 0.028 0.000 1.026 63 S CA 1.409 59.637 58.200 0.047 0.000 0.972 63 S CB -0.702 62.556 63.200 0.096 0.000 0.814 63 S HN 0.303 nan 8.310 nan 0.000 0.477 64 T N 3.121 117.704 114.554 0.047 0.000 2.708 64 T HA -0.077 4.272 4.350 -0.002 0.000 0.266 64 T C 1.774 176.496 174.700 0.036 0.000 1.037 64 T CA 1.612 63.761 62.100 0.081 0.000 1.146 64 T CB -0.650 68.291 68.868 0.122 0.000 0.865 64 T HN 0.427 nan 8.240 nan 0.000 0.435 65 N N 1.308 120.026 118.700 0.030 0.000 2.036 65 N HA -0.089 4.650 4.740 -0.002 0.000 0.195 65 N C 1.711 177.209 175.510 -0.021 0.000 1.037 65 N CA 0.896 53.953 53.050 0.011 0.000 0.855 65 N CB -0.824 37.673 38.487 0.016 0.000 1.033 65 N HN 0.207 nan 8.380 nan 0.000 0.423 66 L N 0.933 122.151 121.223 -0.008 0.000 2.046 66 L HA -0.009 4.330 4.340 -0.002 0.000 0.208 66 L C 2.063 178.875 176.870 -0.097 0.000 1.077 66 L CA 1.607 56.449 54.840 0.002 0.000 0.747 66 L CB -1.061 41.012 42.059 0.024 0.000 0.896 66 L HN 0.167 nan 8.230 nan 0.000 0.432 67 A N -0.895 121.801 122.820 -0.206 0.000 1.883 67 A HA -0.281 4.038 4.320 -0.002 0.000 0.217 67 A C 2.398 179.568 177.584 -0.689 0.000 1.186 67 A CA 2.796 54.529 52.037 -0.506 0.000 0.624 67 A CB -1.515 17.088 19.000 -0.661 0.000 0.822 67 A HN 0.639 nan 8.150 nan 0.000 0.444 68 T N -1.725 112.564 114.554 -0.442 0.000 2.759 68 T HA -0.199 4.150 4.350 -0.002 0.000 0.269 68 T C 1.867 176.466 174.700 -0.169 0.000 1.042 68 T CA 1.532 63.511 62.100 -0.202 0.000 1.140 68 T CB -0.440 68.458 68.868 0.050 0.000 0.864 68 T HN 0.580 nan 8.240 nan 0.000 0.455 69 R N 0.621 121.030 120.500 -0.153 0.000 2.119 69 R HA 0.257 4.596 4.340 -0.002 0.000 0.222 69 R C 2.578 178.846 176.300 -0.054 0.000 1.088 69 R CA 0.896 56.900 56.100 -0.159 0.000 0.984 69 R CB -0.476 29.695 30.300 -0.215 0.000 0.884 69 R HN 0.404 nan 8.270 nan 0.000 0.447 70 L N 0.141 121.338 121.223 -0.043 0.000 2.072 70 L HA -0.034 4.305 4.340 -0.002 0.000 0.205 70 L C 2.683 179.501 176.870 -0.086 0.000 1.079 70 L CA 1.012 55.838 54.840 -0.024 0.000 0.752 70 L CB -0.584 41.427 42.059 -0.079 0.000 0.906 70 L HN 0.181 nan 8.230 nan 0.000 0.436 71 A N 0.047 122.762 122.820 -0.175 0.000 1.902 71 A HA -0.264 4.055 4.320 -0.002 0.000 0.217 71 A C 2.264 179.799 177.584 -0.082 0.000 1.181 71 A CA 1.849 53.813 52.037 -0.121 0.000 0.623 71 A CB -0.555 18.385 19.000 -0.100 0.000 0.818 71 A HN 0.468 nan 8.150 nan 0.000 0.443 72 E N -0.529 119.614 120.200 -0.095 0.000 2.160 72 E HA -0.226 4.123 4.350 -0.002 0.000 0.195 72 E C 1.268 177.827 176.600 -0.069 0.000 0.991 72 E CA 1.363 57.709 56.400 -0.089 0.000 0.810 72 E CB -0.023 29.608 29.700 -0.115 0.000 0.742 72 E HN 0.360 nan 8.360 nan 0.000 0.466 73 K N -0.806 119.565 120.400 -0.048 0.000 2.458 73 K HA 0.105 4.424 4.320 -0.002 0.000 0.194 73 K C 0.530 177.122 176.600 -0.013 0.000 1.024 73 K CA 0.689 56.967 56.287 -0.016 0.000 1.108 73 K CB 0.429 32.954 32.500 0.042 0.000 0.846 73 K HN 0.298 nan 8.250 nan 0.000 0.518 74 G N 0.568 109.353 108.800 -0.025 0.000 2.143 74 G HA2 -0.257 3.701 3.960 -0.002 0.000 0.248 74 G HA3 -0.257 3.701 3.960 -0.002 0.000 0.248 74 G C -0.279 174.613 174.900 -0.015 0.000 0.991 74 G CA 0.022 45.111 45.100 -0.019 0.000 0.689 74 G HN 0.221 nan 8.290 nan 0.000 0.522 75 L N 0.350 121.560 121.223 -0.023 0.000 2.265 75 L HA 0.687 5.026 4.340 -0.002 0.000 0.288 75 L C 1.050 177.900 176.870 -0.033 0.000 1.058 75 L CA 0.248 55.073 54.840 -0.025 0.000 0.809 75 L CB 1.179 43.219 42.059 -0.032 0.000 1.179 75 L HN 0.372 nan 8.230 nan 0.000 0.429 76 G N 2.675 111.465 108.800 -0.017 0.000 2.604 76 G HA2 0.220 4.179 3.960 -0.002 0.000 0.242 76 G HA3 0.220 4.179 3.960 -0.002 0.000 0.242 76 G C -1.264 173.637 174.900 0.001 0.000 1.208 76 G CA -0.809 44.287 45.100 -0.007 0.000 0.912 76 G HN 0.361 nan 8.290 nan 0.000 0.502 77 K N 0.544 120.953 120.400 0.014 0.000 2.511 77 K HA 0.354 4.672 4.320 -0.002 0.000 0.280 77 K C 1.169 177.781 176.600 0.019 0.000 1.008 77 K CA 1.516 57.812 56.287 0.016 0.000 1.050 77 K CB 0.570 33.084 32.500 0.023 0.000 0.889 77 K HN 1.520 nan 8.250 nan 0.000 0.484 78 G N 2.647 111.459 108.800 0.021 0.000 2.234 78 G HA2 -0.198 3.761 3.960 -0.002 0.000 0.235 78 G HA3 -0.198 3.761 3.960 -0.002 0.000 0.235 78 G C -0.180 174.742 174.900 0.037 0.000 0.997 78 G CA -0.060 45.061 45.100 0.036 0.000 0.623 78 G HN 0.645 nan 8.290 nan 0.000 0.514 79 D N 0.997 121.410 120.400 0.020 0.000 2.340 79 D HA 0.627 5.266 4.640 -0.002 0.000 0.251 79 D C 0.836 177.146 176.300 0.017 0.000 1.080 79 D CA 0.820 54.833 54.000 0.022 0.000 0.971 79 D CB 1.502 42.307 40.800 0.008 0.000 1.137 79 D HN 0.494 nan 8.370 nan 0.000 0.475 80 T N -3.049 111.526 114.554 0.034 0.000 2.926 80 T HA 0.827 5.176 4.350 -0.002 0.000 0.289 80 T C -0.798 173.921 174.700 0.032 0.000 1.054 80 T CA -0.957 61.170 62.100 0.045 0.000 1.015 80 T CB 1.918 70.850 68.868 0.107 0.000 1.167 80 T HN 0.436 nan 8.240 nan 0.000 0.526 81 A N 0.900 123.742 122.820 0.035 0.000 2.515 81 A HA 0.756 5.074 4.320 -0.002 0.000 0.298 81 A C -1.591 176.021 177.584 0.048 0.000 1.059 81 A CA -0.836 51.214 52.037 0.021 0.000 0.698 81 A CB 1.696 20.685 19.000 -0.018 0.000 1.289 81 A HN 0.959 nan 8.150 nan 0.000 0.404 82 L N 2.406 123.661 121.223 0.053 0.000 2.313 82 L HA 0.758 5.097 4.340 -0.002 0.000 0.283 82 L C -1.132 175.777 176.870 0.065 0.000 1.013 82 L CA -0.336 54.553 54.840 0.081 0.000 0.816 82 L CB 1.589 43.730 42.059 0.136 0.000 1.236 82 L HN 0.454 nan 8.230 nan 0.000 0.419 83 V N 5.153 125.110 119.914 0.072 0.000 2.540 83 V HA 0.539 4.658 4.120 -0.002 0.000 0.302 83 V C -0.584 175.588 176.094 0.129 0.000 1.035 83 V CA -0.563 61.775 62.300 0.063 0.000 0.873 83 V CB 1.670 33.503 31.823 0.017 0.000 0.992 83 V HN 0.808 nan 8.190 nan 0.000 0.428 84 Q N 4.863 124.742 119.800 0.133 0.000 2.414 84 Q HA 0.667 5.006 4.340 -0.002 0.000 0.256 84 Q C -2.083 174.061 176.000 0.241 0.000 0.974 84 Q CA -0.343 55.569 55.803 0.181 0.000 0.723 84 Q CB 1.505 30.313 28.738 0.117 0.000 1.281 84 Q HN 0.744 nan 8.270 nan 0.000 0.470 85 L N 4.557 125.941 121.223 0.267 0.000 2.371 85 L HA 0.713 5.052 4.340 -0.002 0.000 0.262 85 L C -2.194 174.664 176.870 -0.021 0.000 1.006 85 L CA -1.994 52.956 54.840 0.185 0.000 0.818 85 L CB 2.281 44.443 42.059 0.171 0.000 1.354 85 L HN 0.556 nan 8.230 nan 0.000 0.415 86 P HA 0.137 nan 4.420 nan 0.000 0.302 86 P C -0.903 176.198 177.300 -0.331 0.000 1.307 86 P CA -0.539 62.174 63.100 -0.644 0.000 0.754 86 P CB 0.500 31.626 31.700 -0.956 0.000 1.298 87 N N -0.444 118.086 118.700 -0.283 0.000 2.971 87 N HA 0.218 4.957 4.740 -0.002 0.000 0.294 87 N C -0.313 175.148 175.510 -0.083 0.000 1.210 87 N CA 0.052 52.990 53.050 -0.186 0.000 1.157 87 N CB -1.087 37.319 38.487 -0.136 0.000 1.450 87 N HN 0.193 nan 8.380 nan 0.000 0.527 88 V N -2.716 117.172 119.914 -0.044 0.000 3.102 88 V HA 0.754 4.873 4.120 -0.002 0.000 0.312 88 V C 1.154 177.327 176.094 0.133 0.000 1.135 88 V CA -0.990 61.329 62.300 0.032 0.000 1.022 88 V CB 1.380 33.204 31.823 0.002 0.000 1.056 88 V HN 0.106 nan 8.190 nan 0.000 0.436 89 A N 0.072 122.984 122.820 0.153 0.000 1.986 89 A HA -0.142 4.177 4.320 -0.002 0.000 0.220 89 A C 1.693 179.408 177.584 0.218 0.000 1.171 89 A CA 2.292 54.465 52.037 0.226 0.000 0.640 89 A CB -0.842 18.234 19.000 0.128 0.000 0.811 89 A HN 1.067 nan 8.150 nan 0.000 0.451 90 E N -1.074 119.203 120.200 0.130 0.000 2.209 90 E HA -0.159 4.190 4.350 -0.002 0.000 0.196 90 E C 1.485 178.121 176.600 0.060 0.000 0.993 90 E CA 1.108 57.561 56.400 0.090 0.000 0.819 90 E CB -0.478 29.259 29.700 0.061 0.000 0.745 90 E HN 0.727 nan 8.360 nan 0.000 0.477 91 F N -0.122 119.763 119.950 -0.108 0.000 2.095 91 F HA -0.293 4.232 4.527 -0.002 0.000 0.298 91 F C 1.540 177.187 175.800 -0.255 0.000 1.104 91 F CA 1.591 59.429 58.000 -0.269 0.000 1.232 91 F CB -0.246 38.447 39.000 -0.512 0.000 0.987 91 F HN 0.056 nan 8.300 nan 0.000 0.475 92 Y N -0.019 120.350 120.300 0.116 0.000 2.337 92 Y HA -0.067 4.482 4.550 -0.002 0.000 0.293 92 Y C 2.374 178.384 175.900 0.182 0.000 1.123 92 Y CA 1.216 59.401 58.100 0.142 0.000 1.201 92 Y CB -0.740 37.887 38.460 0.279 0.000 1.011 92 Y HN 0.051 nan 8.280 nan 0.000 0.545 93 I N -0.995 119.717 120.570 0.236 0.000 2.226 93 I HA -0.279 3.890 4.170 -0.002 0.000 0.245 93 I C 2.107 178.273 176.117 0.081 0.000 1.100 93 I CA 1.113 62.509 61.300 0.161 0.000 1.374 93 I CB -0.574 37.487 38.000 0.102 0.000 1.057 93 I HN 0.040 nan 8.210 nan 0.000 0.413 94 V N 0.471 120.370 119.914 -0.023 0.000 2.307 94 V HA -0.281 3.838 4.120 -0.002 0.000 0.245 94 V C 2.283 178.295 176.094 -0.137 0.000 1.045 94 V CA 1.749 63.991 62.300 -0.096 0.000 1.024 94 V CB -0.669 31.067 31.823 -0.143 0.000 0.651 94 V HN 0.319 nan 8.190 nan 0.000 0.449 95 F N 0.648 120.322 119.950 -0.460 0.000 2.095 95 F HA -0.209 4.317 4.527 -0.002 0.000 0.298 95 F C 2.057 177.609 175.800 -0.414 0.000 1.104 95 F CA 1.634 59.288 58.000 -0.577 0.000 1.232 95 F CB -0.633 37.859 39.000 -0.846 0.000 0.987 95 F HN 0.147 nan 8.300 nan 0.000 0.475 96 F N -0.098 119.741 119.950 -0.186 0.000 2.234 96 F HA -0.071 4.455 4.527 -0.001 0.000 0.299 96 F C 2.511 178.205 175.800 -0.178 0.000 1.087 96 F CA 0.977 58.852 58.000 -0.209 0.000 1.340 96 F CB -0.998 37.967 39.000 -0.058 0.000 1.031 96 F HN 0.054 nan 8.300 nan 0.000 0.500 97 A N 0.355 123.185 122.820 0.017 0.000 1.877 97 A HA -0.156 4.162 4.320 -0.002 0.000 0.216 97 A C 2.166 179.672 177.584 -0.130 0.000 1.186 97 A CA 1.530 53.535 52.037 -0.053 0.000 0.620 97 A CB -1.044 17.922 19.000 -0.056 0.000 0.822 97 A HN 0.389 nan 8.150 nan 0.000 0.443 98 L N -0.732 120.386 121.223 -0.176 0.000 2.093 98 L HA -0.124 4.215 4.340 -0.002 0.000 0.208 98 L C 2.523 179.270 176.870 -0.205 0.000 1.085 98 L CA 0.758 55.484 54.840 -0.190 0.000 0.755 98 L CB -0.542 41.404 42.059 -0.189 0.000 0.904 98 L HN 0.350 nan 8.230 nan 0.000 0.435 99 L N -0.194 120.843 121.223 -0.309 0.000 2.042 99 L HA -0.249 4.089 4.340 -0.002 0.000 0.210 99 L C 2.640 179.486 176.870 -0.041 0.000 1.076 99 L CA 1.511 56.213 54.840 -0.230 0.000 0.749 99 L CB -0.479 41.343 42.059 -0.394 0.000 0.893 99 L HN 0.222 nan 8.230 nan 0.000 0.432 100 K N -0.137 120.259 120.400 -0.007 0.000 2.097 100 K HA -0.104 4.215 4.320 -0.002 0.000 0.205 100 K C 2.064 178.758 176.600 0.157 0.000 1.050 100 K CA 1.335 57.689 56.287 0.111 0.000 0.938 100 K CB -0.193 32.398 32.500 0.151 0.000 0.718 100 K HN 0.282 nan 8.250 nan 0.000 0.442 101 A N 0.179 122.977 122.820 -0.037 0.000 2.169 101 A HA 0.146 4.465 4.320 -0.002 0.000 0.212 101 A C 1.380 178.972 177.584 0.013 0.000 1.153 101 A CA 0.919 52.901 52.037 -0.093 0.000 0.756 101 A CB -0.285 18.567 19.000 -0.248 0.000 0.813 101 A HN 0.419 nan 8.150 nan 0.000 0.471 102 G N -1.380 107.426 108.800 0.010 0.000 2.147 102 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.244 102 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.244 102 G C 0.023 174.907 174.900 -0.027 0.000 1.005 102 G CA 0.150 45.256 45.100 0.011 0.000 0.713 102 G HN 0.832 nan 8.290 nan 0.000 0.515 103 V N 0.996 120.873 119.914 -0.062 0.000 2.383 103 V HA 0.446 4.565 4.120 -0.002 0.000 0.275 103 V C 1.005 177.038 176.094 -0.101 0.000 1.036 103 V CA -0.787 61.471 62.300 -0.070 0.000 0.889 103 V CB 1.752 33.531 31.823 -0.074 0.000 0.985 103 V HN 0.235 nan 8.190 nan 0.000 0.459 104 V N 6.404 126.252 119.914 -0.109 0.000 2.446 104 V HA 0.154 4.273 4.120 -0.002 0.000 0.276 104 V C 0.266 176.305 176.094 -0.093 0.000 1.030 104 V CA 0.191 62.380 62.300 -0.185 0.000 1.033 104 V CB 1.349 32.981 31.823 -0.319 0.000 0.993 104 V HN 0.633 nan 8.190 nan 0.000 0.477 105 V N 7.724 127.612 119.914 -0.045 0.000 2.483 105 V HA 0.607 4.726 4.120 -0.002 0.000 0.295 105 V C -0.575 175.628 176.094 0.181 0.000 1.035 105 V CA -0.754 61.584 62.300 0.063 0.000 0.896 105 V CB 1.792 33.638 31.823 0.039 0.000 0.986 105 V HN 0.718 nan 8.190 nan 0.000 0.447 106 L N 6.966 128.288 121.223 0.165 0.000 2.280 106 L HA 0.593 4.932 4.340 -0.002 0.000 0.287 106 L C -0.277 176.633 176.870 0.066 0.000 1.023 106 L CA -0.064 54.843 54.840 0.112 0.000 0.819 106 L CB 1.290 43.328 42.059 -0.036 0.000 1.212 106 L HN 0.665 nan 8.230 nan 0.000 0.420 107 N N 5.092 123.856 118.700 0.107 0.000 2.437 107 N HA 0.395 5.134 4.740 -0.002 0.000 0.243 107 N C -0.203 175.364 175.510 0.095 0.000 1.041 107 N CA -0.155 52.977 53.050 0.137 0.000 0.940 107 N CB 1.530 40.154 38.487 0.229 0.000 1.133 107 N HN 0.769 nan 8.380 nan 0.000 0.506 108 A N 2.898 125.801 122.820 0.139 0.000 2.407 108 A HA 0.315 4.633 4.320 -0.002 0.000 0.248 108 A C 0.668 178.380 177.584 0.214 0.000 1.082 108 A CA -0.468 51.745 52.037 0.293 0.000 0.785 108 A CB 0.295 19.543 19.000 0.413 0.000 1.020 108 A HN 0.678 nan 8.150 nan 0.000 0.489 109 L N 1.615 122.903 121.223 0.109 0.000 2.456 109 L HA -0.019 4.319 4.340 -0.002 0.000 0.272 109 L C 1.211 178.060 176.870 -0.035 0.000 1.189 109 L CA 0.007 54.748 54.840 -0.165 0.000 0.846 109 L CB 0.140 41.864 42.059 -0.559 0.000 1.111 109 L HN 0.955 nan 8.230 nan 0.000 0.475 110 Y N 1.983 122.239 120.300 -0.074 0.000 2.315 110 Y HA -0.285 4.264 4.550 -0.001 0.000 0.288 110 Y C 2.600 178.576 175.900 0.126 0.000 1.154 110 Y CA 1.802 59.921 58.100 0.032 0.000 1.229 110 Y CB 0.089 38.566 38.460 0.029 0.000 0.980 110 Y HN 0.779 nan 8.280 nan 0.000 0.540 111 S N -1.697 114.014 115.700 0.019 0.000 2.522 111 S HA -0.044 4.424 4.470 -0.002 0.000 0.227 111 S C 0.436 175.049 174.600 0.022 0.000 0.986 111 S CA -0.096 58.095 58.200 -0.015 0.000 0.929 111 S CB -0.897 62.286 63.200 -0.028 0.000 0.769 111 S HN 0.531 nan 8.310 nan 0.000 0.529 112 H N 1.169 120.277 119.070 0.064 0.000 2.771 112 H HA 0.407 4.962 4.556 -0.003 0.000 0.364 112 H C 0.802 176.121 175.328 -0.015 0.000 1.133 112 H CA -0.291 55.775 56.048 0.030 0.000 1.423 112 H CB 0.568 30.373 29.762 0.071 0.000 1.425 112 H HN 0.228 nan 8.280 nan 0.000 0.606 113 R N 0.337 120.885 120.500 0.081 0.000 3.055 113 R HA 0.064 4.403 4.340 -0.002 0.000 0.231 113 R C 1.359 177.558 176.300 -0.169 0.000 1.443 113 R CA -0.833 55.246 56.100 -0.035 0.000 1.063 113 R CB 0.704 30.991 30.300 -0.021 0.000 1.514 113 R HN 0.702 nan 8.270 nan 0.000 0.510 114 Q N 0.482 120.154 119.800 -0.214 0.000 2.152 114 Q HA -0.277 4.062 4.340 -0.002 0.000 0.206 114 Q C 1.770 177.757 176.000 -0.021 0.000 0.985 114 Q CA 1.976 57.636 55.803 -0.238 0.000 0.863 114 Q CB -0.673 28.038 28.738 -0.046 0.000 0.904 114 Q HN 0.683 nan 8.270 nan 0.000 0.422 115 Y N 2.375 122.605 120.300 -0.117 0.000 2.114 115 Y HA -0.216 4.335 4.550 0.001 0.000 0.284 115 Y C 2.057 177.807 175.900 -0.251 0.000 1.143 115 Y CA 2.218 60.242 58.100 -0.127 0.000 1.135 115 Y CB -0.162 38.228 38.460 -0.116 0.000 0.980 115 Y HN 0.118 nan 8.280 nan 0.000 0.499 116 E N 0.305 120.220 120.200 -0.474 0.000 2.051 116 E HA -0.187 4.162 4.350 -0.002 0.000 0.192 116 E C 2.294 178.234 176.600 -1.101 0.000 0.991 116 E CA 1.749 57.578 56.400 -0.950 0.000 0.799 116 E CB -0.518 28.640 29.700 -0.904 0.000 0.748 116 E HN 0.490 nan 8.360 nan 0.000 0.449 117 L N 0.914 121.822 121.223 -0.523 0.000 2.042 117 L HA -0.213 4.125 4.340 -0.002 0.000 0.210 117 L C 2.158 179.023 176.870 -0.009 0.000 1.076 117 L CA 0.930 55.664 54.840 -0.176 0.000 0.749 117 L CB -0.559 41.402 42.059 -0.164 0.000 0.893 117 L HN 0.205 nan 8.230 nan 0.000 0.432 118 N N 0.311 119.023 118.700 0.020 0.000 2.069 118 N HA -0.191 4.547 4.740 -0.002 0.000 0.191 118 N C 1.860 177.280 175.510 -0.150 0.000 1.031 118 N CA 1.749 54.807 53.050 0.013 0.000 0.852 118 N CB -0.212 38.278 38.487 0.005 0.000 1.018 118 N HN 0.341 nan 8.380 nan 0.000 0.423 119 A N 0.624 123.211 122.820 -0.389 0.000 1.902 119 A HA -0.089 4.230 4.320 -0.002 0.000 0.217 119 A C 2.180 179.671 177.584 -0.156 0.000 1.181 119 A CA 1.053 52.861 52.037 -0.381 0.000 0.623 119 A CB -1.054 17.564 19.000 -0.637 0.000 0.818 119 A HN 0.331 nan 8.150 nan 0.000 0.443 120 F N -0.236 119.629 119.950 -0.142 0.000 2.134 120 F HA -0.166 4.361 4.527 -0.001 0.000 0.299 120 F C 2.209 177.977 175.800 -0.054 0.000 1.097 120 F CA 0.840 58.777 58.000 -0.106 0.000 1.264 120 F CB -0.380 38.569 39.000 -0.086 0.000 1.001 120 F HN 0.134 nan 8.300 nan 0.000 0.479 121 I N 0.404 121.069 120.570 0.160 0.000 2.226 121 I HA -0.302 3.866 4.170 -0.002 0.000 0.245 121 I C 2.253 178.404 176.117 0.057 0.000 1.100 121 I CA 1.484 62.849 61.300 0.107 0.000 1.374 121 I CB -0.449 37.611 38.000 0.101 0.000 1.057 121 I HN 0.062 nan 8.210 nan 0.000 0.413 122 K N 0.319 120.733 120.400 0.022 0.000 2.103 122 K HA -0.231 4.088 4.320 -0.002 0.000 0.207 122 K C 2.169 178.787 176.600 0.030 0.000 1.048 122 K CA 1.446 57.738 56.287 0.008 0.000 0.930 122 K CB -0.160 32.325 32.500 -0.024 0.000 0.716 122 K HN 0.427 nan 8.250 nan 0.000 0.444 123 Q N 0.123 119.950 119.800 0.045 0.000 2.137 123 Q HA -0.043 4.296 4.340 -0.002 0.000 0.198 123 Q C 2.076 178.153 176.000 0.129 0.000 0.960 123 Q CA 1.205 57.051 55.803 0.071 0.000 0.847 123 Q CB 0.168 28.944 28.738 0.063 0.000 0.915 123 Q HN 0.503 nan 8.270 nan 0.000 0.448 124 I N -3.661 116.957 120.570 0.080 0.000 4.181 124 I HA 0.149 4.318 4.170 -0.002 0.000 0.331 124 I C -0.458 175.719 176.117 0.101 0.000 1.312 124 I CA -0.259 61.094 61.300 0.088 0.000 1.146 124 I CB 0.465 38.455 38.000 -0.016 0.000 1.074 124 I HN -0.039 nan 8.210 nan 0.000 0.402 125 Q N 2.846 122.694 119.800 0.080 0.000 2.439 125 Q HA -0.115 4.224 4.340 -0.002 0.000 0.361 125 Q C -2.118 173.920 176.000 0.063 0.000 1.408 125 Q CA -0.126 55.716 55.803 0.065 0.000 1.052 125 Q CB -1.289 27.486 28.738 0.061 0.000 1.233 125 Q HN 0.462 nan 8.270 nan 0.000 0.347 126 P HA 0.019 nan 4.420 nan 0.000 0.280 126 P C -0.152 177.171 177.300 0.037 0.000 1.244 126 P CA 0.016 63.148 63.100 0.055 0.000 0.784 126 P CB 0.926 32.664 31.700 0.063 0.000 0.913 127 K N 1.023 121.438 120.400 0.025 0.000 2.400 127 K HA 0.104 4.423 4.320 -0.002 0.000 0.194 127 K C 0.466 177.061 176.600 -0.007 0.000 1.033 127 K CA 0.276 56.570 56.287 0.012 0.000 1.021 127 K CB 0.050 32.556 32.500 0.010 0.000 0.808 127 K HN 0.296 nan 8.250 nan 0.000 0.505 128 L N 1.017 122.232 121.223 -0.013 0.000 2.385 128 L HA 0.473 4.812 4.340 -0.002 0.000 0.273 128 L C -1.745 175.107 176.870 -0.030 0.000 0.990 128 L CA -0.980 53.832 54.840 -0.046 0.000 0.821 128 L CB 1.698 43.715 42.059 -0.070 0.000 1.279 128 L HN -0.151 nan 8.230 nan 0.000 0.412 129 L N 5.974 127.165 121.223 -0.053 0.000 2.381 129 L HA 0.703 5.042 4.340 -0.002 0.000 0.274 129 L C -1.505 175.289 176.870 -0.127 0.000 0.988 129 L CA -0.102 54.713 54.840 -0.042 0.000 0.824 129 L CB 1.688 43.756 42.059 0.015 0.000 1.263 129 L HN 0.581 nan 8.230 nan 0.000 0.410 130 I N 4.961 125.460 120.570 -0.118 0.000 2.447 130 I HA 0.763 4.932 4.170 -0.002 0.000 0.287 130 I C 0.279 176.303 176.117 -0.154 0.000 1.023 130 I CA -0.333 60.871 61.300 -0.159 0.000 1.083 130 I CB 1.740 39.667 38.000 -0.122 0.000 1.245 130 I HN 0.761 nan 8.210 nan 0.000 0.434 131 G N 3.002 111.637 108.800 -0.274 0.000 2.975 131 G HA2 0.604 4.563 3.960 -0.002 0.000 0.291 131 G HA3 0.604 4.563 3.960 -0.002 0.000 0.291 131 G C -1.690 173.146 174.900 -0.107 0.000 1.334 131 G CA -0.472 44.480 45.100 -0.247 0.000 0.843 131 G HN 0.425 nan 8.290 nan 0.000 0.548 132 S N -1.087 114.670 115.700 0.094 0.000 2.532 132 S HA 0.426 4.895 4.470 -0.002 0.000 0.299 132 S C 0.938 175.697 174.600 0.264 0.000 1.105 132 S CA -0.689 57.627 58.200 0.193 0.000 1.018 132 S CB 1.548 64.943 63.200 0.324 0.000 1.021 132 S HN 0.441 nan 8.310 nan 0.000 0.483 133 R N 2.674 123.283 120.500 0.181 0.000 2.241 133 R HA -0.010 4.329 4.340 -0.002 0.000 0.224 133 R C 1.432 177.852 176.300 0.200 0.000 1.101 133 R CA 1.170 57.387 56.100 0.194 0.000 0.995 133 R CB -0.312 30.061 30.300 0.122 0.000 0.870 133 R HN 0.750 nan 8.270 nan 0.000 0.463 134 Q N -0.811 119.117 119.800 0.213 0.000 2.435 134 Q HA -0.027 4.312 4.340 -0.002 0.000 0.207 134 Q C 0.416 176.551 176.000 0.225 0.000 0.956 134 Q CA 0.193 56.112 55.803 0.193 0.000 0.917 134 Q CB 0.127 28.975 28.738 0.184 0.000 0.997 134 Q HN 0.333 nan 8.270 nan 0.000 0.497 135 H N 1.131 120.314 119.070 0.189 0.000 2.582 135 H HA -0.001 4.553 4.556 -0.003 0.000 0.345 135 H C 0.849 176.152 175.328 -0.041 0.000 1.104 135 H CA 0.383 56.444 56.048 0.021 0.000 1.390 135 H CB 1.157 30.898 29.762 -0.036 0.000 1.461 135 H HN 0.222 nan 8.280 nan 0.000 0.551 136 E N 2.956 122.898 120.200 -0.429 0.000 2.086 136 E HA -0.170 4.179 4.350 -0.002 0.000 0.200 136 E C 1.530 178.041 176.600 -0.149 0.000 1.012 136 E CA 1.745 57.988 56.400 -0.262 0.000 0.812 136 E CB 0.253 29.737 29.700 -0.359 0.000 0.743 136 E HN 0.516 nan 8.360 nan 0.000 0.453 137 V N 0.120 119.961 119.914 -0.120 0.000 2.759 137 V HA -0.185 3.933 4.120 -0.002 0.000 0.256 137 V C 1.126 176.863 176.094 -0.595 0.000 1.080 137 V CA 1.348 63.361 62.300 -0.478 0.000 1.101 137 V CB -0.420 30.859 31.823 -0.907 0.000 0.698 137 V HN 0.254 nan 8.190 nan 0.000 0.477 138 F N -1.095 118.901 119.950 0.077 0.000 2.708 138 F HA 0.317 4.844 4.527 -0.001 0.000 0.300 138 F C 1.907 177.749 175.800 0.071 0.000 1.118 138 F CA -0.255 57.792 58.000 0.078 0.000 1.307 138 F CB -0.322 38.722 39.000 0.073 0.000 0.986 138 F HN -0.113 nan 8.300 nan 0.000 0.522 139 S N 0.582 116.364 115.700 0.137 0.000 2.348 139 S HA -0.151 4.318 4.470 -0.002 0.000 0.221 139 S C 0.970 175.625 174.600 0.092 0.000 1.033 139 S CA 1.727 59.982 58.200 0.091 0.000 1.010 139 S CB -0.433 62.785 63.200 0.030 0.000 0.891 139 S HN 0.615 nan 8.310 nan 0.000 0.442 140 N N 0.220 118.972 118.700 0.087 0.000 2.813 140 N HA 0.332 5.071 4.740 -0.002 0.000 0.320 140 N C -0.533 175.053 175.510 0.128 0.000 1.315 140 N CA -0.785 52.316 53.050 0.086 0.000 0.871 140 N CB 0.057 38.578 38.487 0.057 0.000 1.241 140 N HN -0.200 nan 8.380 nan 0.000 0.602 141 N N -1.323 117.442 118.700 0.108 0.000 2.235 141 N HA 0.059 4.798 4.740 -0.002 0.000 0.209 141 N C 1.337 176.916 175.510 0.116 0.000 1.122 141 N CA 0.466 53.593 53.050 0.128 0.000 0.845 141 N CB 0.027 38.566 38.487 0.086 0.000 1.004 141 N HN 0.726 nan 8.380 nan 0.000 0.499 142 Q N 0.556 120.418 119.800 0.103 0.000 2.061 142 Q HA -0.151 4.188 4.340 -0.002 0.000 0.204 142 Q C 1.846 177.907 176.000 0.101 0.000 0.984 142 Q CA 1.464 57.316 55.803 0.081 0.000 0.846 142 Q CB -1.156 27.622 28.738 0.066 0.000 0.902 142 Q HN 0.468 nan 8.270 nan 0.000 0.421 143 F N 0.323 120.271 119.950 -0.004 0.000 2.084 143 F HA -0.046 4.479 4.527 -0.003 0.000 0.296 143 F C 2.173 178.000 175.800 0.045 0.000 1.111 143 F CA 1.616 59.606 58.000 -0.017 0.000 1.224 143 F CB -0.172 38.757 39.000 -0.119 0.000 0.991 143 F HN 0.251 nan 8.300 nan 0.000 0.471 144 I N 0.595 121.282 120.570 0.196 0.000 2.151 144 I HA -0.369 3.800 4.170 -0.002 0.000 0.243 144 I C 2.023 178.118 176.117 -0.036 0.000 1.080 144 I CA 1.767 63.130 61.300 0.105 0.000 1.339 144 I CB -0.625 37.508 38.000 0.221 0.000 1.039 144 I HN 0.164 nan 8.210 nan 0.000 0.409 145 D N 0.431 120.824 120.400 -0.011 0.000 2.144 145 D HA -0.135 4.504 4.640 -0.002 0.000 0.199 145 D C 2.341 178.594 176.300 -0.078 0.000 0.984 145 D CA 1.395 55.377 54.000 -0.030 0.000 0.834 145 D CB -0.287 40.511 40.800 -0.004 0.000 0.955 145 D HN 0.247 nan 8.370 nan 0.000 0.465 146 S N 0.476 116.098 115.700 -0.130 0.000 2.440 146 S HA -0.086 4.382 4.470 -0.002 0.000 0.238 146 S C 2.146 176.633 174.600 -0.187 0.000 1.010 146 S CA 0.491 58.596 58.200 -0.159 0.000 0.972 146 S CB -0.132 62.946 63.200 -0.204 0.000 0.774 146 S HN 0.285 nan 8.310 nan 0.000 0.501 147 L N 0.381 121.465 121.223 -0.232 0.000 2.179 147 L HA -0.011 4.328 4.340 -0.002 0.000 0.208 147 L C 3.014 179.825 176.870 -0.098 0.000 1.096 147 L CA 1.396 56.122 54.840 -0.190 0.000 0.779 147 L CB -1.256 40.677 42.059 -0.210 0.000 0.922 147 L HN 0.575 nan 8.230 nan 0.000 0.443 148 H N -0.240 118.786 119.070 -0.073 0.000 2.352 148 H HA -0.214 4.341 4.556 -0.002 0.000 0.299 148 H C 1.849 177.155 175.328 -0.038 0.000 1.097 148 H CA 2.011 58.035 56.048 -0.040 0.000 1.311 148 H CB -0.825 28.922 29.762 -0.026 0.000 1.377 148 H HN 0.328 nan 8.280 nan 0.000 0.504 149 D N 0.104 120.476 120.400 -0.047 0.000 2.221 149 D HA -0.088 4.551 4.640 -0.002 0.000 0.204 149 D C 1.618 177.896 176.300 -0.037 0.000 0.982 149 D CA 1.593 55.570 54.000 -0.039 0.000 0.857 149 D CB -0.080 40.694 40.800 -0.043 0.000 0.934 149 D HN 0.558 nan 8.370 nan 0.000 0.475 150 V N 0.489 120.374 119.914 -0.048 0.000 3.319 150 V HA 0.101 4.220 4.120 -0.002 0.000 0.317 150 V C 0.397 176.472 176.094 -0.032 0.000 1.411 150 V CA -0.261 62.014 62.300 -0.041 0.000 1.112 150 V CB -0.514 31.278 31.823 -0.052 0.000 1.031 150 V HN 0.112 nan 8.190 nan 0.000 0.448 151 N N 0.916 119.599 118.700 -0.028 0.000 2.735 151 N HA -0.182 4.557 4.740 -0.002 0.000 0.248 151 N C 0.208 175.709 175.510 -0.016 0.000 1.083 151 N CA 0.794 53.834 53.050 -0.017 0.000 0.703 151 N CB -1.029 37.452 38.487 -0.009 0.000 1.005 151 N HN 0.474 nan 8.380 nan 0.000 0.550 152 L N -0.583 120.623 121.223 -0.028 0.000 3.168 152 L HA 0.172 4.510 4.340 -0.002 0.000 0.277 152 L C 0.258 177.115 176.870 -0.021 0.000 1.245 152 L CA -0.004 54.823 54.840 -0.023 0.000 1.035 152 L CB 0.636 42.674 42.059 -0.035 0.000 1.399 152 L HN -0.070 nan 8.230 nan 0.000 0.580 153 S N 2.616 118.305 115.700 -0.018 0.000 2.498 153 S HA 0.178 4.647 4.470 -0.002 0.000 0.281 153 S C -1.987 172.620 174.600 0.012 0.000 1.265 153 S CA -0.807 57.389 58.200 -0.006 0.000 1.071 153 S CB 0.228 63.426 63.200 -0.002 0.000 0.894 153 S HN 0.097 nan 8.310 nan 0.000 0.491 154 P HA 0.165 nan 4.420 nan 0.000 0.271 154 P C 0.367 177.680 177.300 0.022 0.000 1.218 154 P CA -0.279 62.834 63.100 0.022 0.000 0.780 154 P CB 0.729 32.442 31.700 0.022 0.000 0.901 155 E N 0.785 120.995 120.200 0.017 0.000 2.072 155 E HA -0.062 4.287 4.350 -0.002 0.000 0.191 155 E C 0.371 176.986 176.600 0.026 0.000 0.985 155 E CA 0.988 57.403 56.400 0.024 0.000 0.801 155 E CB -0.069 29.641 29.700 0.017 0.000 0.750 155 E HN 0.464 nan 8.360 nan 0.000 0.452 156 I N 1.304 121.864 120.570 -0.016 0.000 2.436 156 I HA 0.309 4.478 4.170 -0.002 0.000 0.289 156 I C -0.623 175.441 176.117 -0.090 0.000 1.010 156 I CA -0.489 60.767 61.300 -0.074 0.000 1.098 156 I CB 1.947 39.830 38.000 -0.194 0.000 1.266 156 I HN -0.102 nan 8.210 nan 0.000 0.434 157 I N 7.006 127.555 120.570 -0.035 0.000 2.389 157 I HA 0.444 4.613 4.170 -0.002 0.000 0.288 157 I C -0.719 175.317 176.117 -0.134 0.000 0.999 157 I CA -0.514 60.737 61.300 -0.083 0.000 1.129 157 I CB 1.531 39.508 38.000 -0.039 0.000 1.288 157 I HN 0.301 nan 8.210 nan 0.000 0.444 158 L N 6.478 127.544 121.223 -0.262 0.000 2.346 158 L HA 0.631 4.970 4.340 -0.002 0.000 0.274 158 L C -0.535 176.195 176.870 -0.234 0.000 1.007 158 L CA -0.691 53.959 54.840 -0.318 0.000 0.818 158 L CB 1.870 43.639 42.059 -0.483 0.000 1.284 158 L HN 0.438 nan 8.230 nan 0.000 0.424 159 M N 3.640 123.141 119.600 -0.164 0.000 2.321 159 M HA 0.385 4.864 4.480 -0.002 0.000 0.315 159 M C -0.673 175.630 176.300 0.006 0.000 1.052 159 M CA -0.760 54.483 55.300 -0.096 0.000 0.936 159 M CB 2.316 34.886 32.600 -0.050 0.000 1.639 159 M HN 0.366 nan 8.290 nan 0.000 0.433 160 L N 4.957 126.197 121.223 0.027 0.000 2.436 160 L HA 0.288 4.626 4.340 -0.002 0.000 0.265 160 L C 0.581 177.533 176.870 0.138 0.000 1.168 160 L CA 0.815 55.714 54.840 0.097 0.000 0.815 160 L CB 0.299 42.403 42.059 0.074 0.000 1.109 160 L HN 0.831 nan 8.230 nan 0.000 0.462 161 N N 1.829 120.624 118.700 0.158 0.000 2.725 161 N HA -0.226 4.513 4.740 -0.002 0.000 0.251 161 N C -0.514 175.026 175.510 0.050 0.000 1.031 161 N CA 0.933 54.031 53.050 0.080 0.000 0.720 161 N CB -1.581 36.949 38.487 0.072 0.000 0.930 161 N HN 0.867 nan 8.380 nan 0.000 0.543 162 H N -0.612 118.475 119.070 0.029 0.000 2.757 162 H HA 0.292 4.846 4.556 -0.002 0.000 0.370 162 H C 0.485 175.825 175.328 0.020 0.000 1.172 162 H CA 0.158 56.216 56.048 0.017 0.000 1.426 162 H CB 0.696 30.467 29.762 0.016 0.000 1.438 162 H HN 0.229 nan 8.280 nan 0.000 0.612 163 Q N 0.022 119.855 119.800 0.055 0.000 2.237 163 Q HA 0.446 4.785 4.340 -0.002 0.000 0.219 163 Q C 1.316 177.350 176.000 0.056 0.000 0.999 163 Q CA -0.385 55.421 55.803 0.005 0.000 0.959 163 Q CB 0.992 29.741 28.738 0.017 0.000 1.173 163 Q HN 0.817 nan 8.270 nan 0.000 0.527 164 A N 0.165 123.001 122.820 0.027 0.000 1.978 164 A HA -0.151 4.168 4.320 -0.002 0.000 0.220 164 A C 1.649 179.259 177.584 0.042 0.000 1.170 164 A CA 2.003 54.071 52.037 0.052 0.000 0.636 164 A CB -0.720 18.295 19.000 0.025 0.000 0.810 164 A HN 0.805 nan 8.150 nan 0.000 0.448 165 T N -2.600 111.953 114.554 -0.001 0.000 3.145 165 T HA 0.215 4.564 4.350 -0.002 0.000 0.255 165 T C -0.232 174.370 174.700 -0.162 0.000 1.039 165 T CA -0.310 61.749 62.100 -0.068 0.000 0.928 165 T CB -0.038 68.793 68.868 -0.062 0.000 1.029 165 T HN 0.178 nan 8.240 nan 0.000 0.554 166 D N 1.235 121.580 120.400 -0.092 0.000 2.294 166 D HA 0.385 5.023 4.640 -0.002 0.000 0.250 166 D C -0.390 175.793 176.300 -0.196 0.000 1.058 166 D CA -0.905 53.001 54.000 -0.157 0.000 0.950 166 D CB 0.784 41.595 40.800 0.018 0.000 1.158 166 D HN 0.278 nan 8.370 nan 0.000 0.453 167 F N 0.359 120.290 119.950 -0.032 0.000 2.472 167 F HA 0.306 4.832 4.527 -0.002 0.000 0.364 167 F C 1.569 177.217 175.800 -0.253 0.000 1.090 167 F CA -0.577 57.383 58.000 -0.068 0.000 1.188 167 F CB 0.713 39.605 39.000 -0.179 0.000 1.105 167 F HN 0.122 nan 8.300 nan 0.000 0.536 168 G N 3.986 112.678 108.800 -0.179 0.000 2.349 168 G HA2 0.265 4.224 3.960 -0.002 0.000 0.281 168 G HA3 0.265 4.224 3.960 -0.002 0.000 0.281 168 G C 0.690 175.445 174.900 -0.242 0.000 1.182 168 G CA -0.528 44.150 45.100 -0.704 0.000 0.899 168 G HN 0.757 nan 8.290 nan 0.000 0.455 169 L N 3.625 124.734 121.223 -0.190 0.000 2.021 169 L HA -0.150 4.189 4.340 -0.002 0.000 0.215 169 L C 2.628 179.516 176.870 0.031 0.000 1.074 169 L CA 1.711 56.497 54.840 -0.090 0.000 0.760 169 L CB -0.473 41.551 42.059 -0.058 0.000 0.889 169 L HN 0.601 nan 8.230 nan 0.000 0.433 170 L N -0.800 120.445 121.223 0.037 0.000 2.131 170 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 170 L C 2.157 179.087 176.870 0.100 0.000 1.092 170 L CA 1.212 56.102 54.840 0.084 0.000 0.759 170 L CB -0.796 41.335 42.059 0.120 0.000 0.903 170 L HN 0.337 nan 8.230 nan 0.000 0.435 171 D N -0.879 119.586 120.400 0.108 0.000 2.149 171 D HA -0.164 4.475 4.640 -0.002 0.000 0.201 171 D C 1.844 178.241 176.300 0.161 0.000 0.972 171 D CA 1.096 55.177 54.000 0.134 0.000 0.835 171 D CB -0.113 40.775 40.800 0.146 0.000 0.966 171 D HN 0.355 nan 8.370 nan 0.000 0.476 172 W N 0.768 122.030 121.300 -0.064 0.000 2.800 172 W HA 0.226 4.885 4.660 -0.001 0.000 0.249 172 W C 2.092 178.577 176.519 -0.056 0.000 1.294 172 W CA -0.151 57.151 57.345 -0.071 0.000 1.402 172 W CB -0.386 29.017 29.460 -0.095 0.000 1.126 172 W HN -0.040 nan 8.180 nan 0.000 0.652 173 I N -0.831 119.836 120.570 0.161 0.000 2.628 173 I HA -0.158 4.011 4.170 -0.002 0.000 0.255 173 I C 2.171 178.322 176.117 0.057 0.000 1.119 173 I CA 0.757 62.112 61.300 0.090 0.000 1.448 173 I CB -0.440 37.606 38.000 0.077 0.000 1.133 173 I HN -0.282 nan 8.210 nan 0.000 0.438 174 E N 0.083 120.315 120.200 0.054 0.000 2.150 174 E HA -0.092 4.257 4.350 -0.002 0.000 0.193 174 E C 0.804 177.414 176.600 0.017 0.000 0.985 174 E CA 1.229 57.651 56.400 0.038 0.000 0.814 174 E CB -0.442 29.283 29.700 0.043 0.000 0.752 174 E HN 0.671 nan 8.360 nan 0.000 0.466 175 T N -1.186 113.366 114.554 -0.003 0.000 2.861 175 T HA 0.519 4.868 4.350 -0.002 0.000 0.287 175 T C -2.807 171.864 174.700 -0.049 0.000 1.003 175 T CA -2.294 59.791 62.100 -0.025 0.000 0.977 175 T CB 2.240 71.083 68.868 -0.042 0.000 0.996 175 T HN -0.106 nan 8.240 nan 0.000 0.448 176 P HA 0.380 nan 4.420 nan 0.000 0.274 176 P C -0.126 177.130 177.300 -0.074 0.000 1.260 176 P CA -0.452 62.629 63.100 -0.032 0.000 0.793 176 P CB 0.280 31.987 31.700 0.012 0.000 1.048 177 A N -0.006 122.770 122.820 -0.074 0.000 2.366 177 A HA 0.404 4.723 4.320 -0.002 0.000 0.249 177 A C 1.740 179.289 177.584 -0.057 0.000 1.084 177 A CA 0.434 52.406 52.037 -0.109 0.000 0.794 177 A CB -0.840 18.099 19.000 -0.101 0.000 1.034 177 A HN 0.611 nan 8.150 nan 0.000 0.491 178 E N 0.364 120.519 120.200 -0.076 0.000 2.072 178 E HA 0.066 4.415 4.350 -0.002 0.000 0.191 178 E C 1.101 177.701 176.600 0.001 0.000 0.985 178 E CA 1.583 57.959 56.400 -0.039 0.000 0.801 178 E CB -0.859 28.809 29.700 -0.054 0.000 0.750 178 E HN 1.228 nan 8.360 nan 0.000 0.452 179 T N -2.655 111.901 114.554 0.002 0.000 2.895 179 T HA 0.557 4.906 4.350 -0.002 0.000 0.283 179 T C -0.392 174.366 174.700 0.096 0.000 1.014 179 T CA -0.802 61.327 62.100 0.049 0.000 1.037 179 T CB 1.143 70.023 68.868 0.020 0.000 1.006 179 T HN 0.343 nan 8.240 nan 0.000 0.468 180 F N 3.532 123.484 119.950 0.004 0.000 2.445 180 F HA 0.598 5.124 4.527 -0.002 0.000 0.359 180 F C -1.019 174.802 175.800 0.035 0.000 1.101 180 F CA -0.645 57.371 58.000 0.026 0.000 1.177 180 F CB 0.504 39.511 39.000 0.012 0.000 1.110 180 F HN 0.464 nan 8.300 nan 0.000 0.522 181 V N 5.539 125.055 119.914 -0.663 0.000 2.656 181 V HA 0.199 4.318 4.120 -0.002 0.000 0.307 181 V C -0.576 175.011 176.094 -0.846 0.000 1.051 181 V CA -0.989 60.918 62.300 -0.655 0.000 0.893 181 V CB 1.691 33.373 31.823 -0.234 0.000 0.999 181 V HN 0.671 nan 8.190 nan 0.000 0.426 182 D N 3.223 123.174 120.400 -0.748 0.000 2.414 182 D HA 0.434 5.073 4.640 -0.002 0.000 0.242 182 D C -0.650 175.581 176.300 -0.114 0.000 1.129 182 D CA 0.593 54.322 54.000 -0.452 0.000 0.885 182 D CB 0.491 41.176 40.800 -0.191 0.000 1.198 182 D HN 0.397 nan 8.370 nan 0.000 0.437 183 F N -0.344 119.524 119.950 -0.137 0.000 2.668 183 F HA 0.682 5.208 4.527 -0.002 0.000 0.309 183 F C -1.028 174.746 175.800 -0.043 0.000 1.117 183 F CA -0.997 56.952 58.000 -0.085 0.000 0.951 183 F CB 0.987 39.935 39.000 -0.087 0.000 1.323 183 F HN 0.258 nan 8.300 nan 0.000 0.451 184 S N 0.139 115.940 115.700 0.168 0.000 2.587 184 S HA 0.643 5.112 4.470 -0.002 0.000 0.269 184 S C -1.275 173.380 174.600 0.092 0.000 1.154 184 S CA -0.943 57.304 58.200 0.078 0.000 0.824 184 S CB 1.029 64.215 63.200 -0.023 0.000 1.118 184 S HN 0.879 nan 8.310 nan 0.000 0.462 185 S N 2.145 117.865 115.700 0.032 0.000 2.576 185 S HA 0.429 4.898 4.470 -0.002 0.000 0.272 185 S C 0.793 175.381 174.600 -0.020 0.000 1.352 185 S CA 0.026 58.219 58.200 -0.012 0.000 1.021 185 S CB 0.176 63.285 63.200 -0.151 0.000 0.887 185 S HN 1.081 nan 8.310 nan 0.000 0.542 186 T N 0.957 115.539 114.554 0.046 0.000 2.903 186 T HA 0.239 4.587 4.350 -0.002 0.000 0.314 186 T C -2.675 172.018 174.700 -0.012 0.000 1.078 186 T CA -1.344 60.788 62.100 0.054 0.000 1.114 186 T CB -0.426 68.497 68.868 0.092 0.000 0.987 186 T HN 0.215 nan 8.240 nan 0.000 0.548 187 P HA 0.251 nan 4.420 nan 0.000 0.269 187 P C 0.635 177.934 177.300 -0.002 0.000 1.215 187 P CA -0.241 62.847 63.100 -0.020 0.000 0.780 187 P CB 0.176 31.891 31.700 0.025 0.000 0.898 188 A N 2.384 125.170 122.820 -0.056 0.000 2.019 188 A HA -0.161 4.158 4.320 -0.002 0.000 0.219 188 A C 1.239 178.806 177.584 -0.028 0.000 1.164 188 A CA 1.865 53.876 52.037 -0.044 0.000 0.644 188 A CB -1.044 17.915 19.000 -0.069 0.000 0.805 188 A HN 0.650 nan 8.150 nan 0.000 0.449 189 D N -0.731 119.659 120.400 -0.017 0.000 2.395 189 D HA 0.126 4.765 4.640 -0.002 0.000 0.226 189 D C 0.050 176.406 176.300 0.093 0.000 1.146 189 D CA -0.070 53.912 54.000 -0.030 0.000 0.830 189 D CB 0.013 40.852 40.800 0.064 0.000 0.958 189 D HN 0.314 nan 8.370 nan 0.000 0.501 190 E N -0.254 119.956 120.200 0.016 0.000 2.316 190 E HA 0.343 4.692 4.350 -0.002 0.000 0.258 190 E C -0.236 176.160 176.600 -0.339 0.000 0.952 190 E CA -1.188 55.162 56.400 -0.084 0.000 0.818 190 E CB 2.445 32.175 29.700 0.050 0.000 1.260 190 E HN -0.126 nan 8.360 nan 0.000 0.416 191 V N 1.595 121.177 119.914 -0.553 0.000 2.599 191 V HA 0.039 4.158 4.120 -0.002 0.000 0.300 191 V C 1.063 176.884 176.094 -0.456 0.000 1.034 191 V CA 0.873 62.804 62.300 -0.615 0.000 1.115 191 V CB 0.722 32.145 31.823 -0.666 0.000 0.934 191 V HN 0.861 nan 8.190 nan 0.000 0.485 192 A N 5.474 127.958 122.820 -0.560 0.000 1.942 192 A HA 0.540 4.859 4.320 -0.002 0.000 0.209 192 A C 0.502 177.898 177.584 -0.313 0.000 1.214 192 A CA 0.846 52.519 52.037 -0.607 0.000 0.686 192 A CB 0.204 18.585 19.000 -1.030 0.000 0.871 192 A HN 1.045 nan 8.150 nan 0.000 0.460 193 F N -4.556 115.018 119.950 -0.627 0.000 2.817 193 F HA 0.684 5.210 4.527 -0.002 0.000 0.317 193 F C -1.927 173.500 175.800 -0.622 0.000 1.168 193 F CA -1.889 55.779 58.000 -0.555 0.000 0.911 193 F CB 0.613 39.451 39.000 -0.269 0.000 1.337 193 F HN -0.129 nan 8.300 nan 0.000 0.464 194 F N 2.599 122.251 119.950 -0.496 0.000 2.411 194 F HA 0.483 5.010 4.527 -0.000 0.000 0.352 194 F C 0.384 175.780 175.800 -0.673 0.000 1.123 194 F CA -0.540 57.110 58.000 -0.584 0.000 1.044 194 F CB 1.406 40.185 39.000 -0.368 0.000 1.135 194 F HN 0.402 nan 8.300 nan 0.000 0.461 195 Q N 2.525 121.990 119.800 -0.558 0.000 2.237 195 Q HA 0.579 4.917 4.340 -0.002 0.000 0.219 195 Q C -0.795 175.109 176.000 -0.161 0.000 0.999 195 Q CA -0.550 55.055 55.803 -0.330 0.000 0.959 195 Q CB 1.812 30.354 28.738 -0.326 0.000 1.173 195 Q HN 0.619 nan 8.270 nan 0.000 0.527 196 L N 0.591 121.742 121.223 -0.119 0.000 2.386 196 L HA 0.342 4.681 4.340 -0.002 0.000 0.271 196 L C 0.201 177.049 176.870 -0.036 0.000 0.993 196 L CA -0.794 54.005 54.840 -0.069 0.000 0.819 196 L CB 2.039 44.077 42.059 -0.035 0.000 1.294 196 L HN 0.657 nan 8.230 nan 0.000 0.414 197 S N 1.081 116.795 115.700 0.024 0.000 2.584 197 S HA 0.563 5.032 4.470 -0.002 0.000 0.270 197 S C 0.174 174.811 174.600 0.062 0.000 1.346 197 S CA -0.160 58.072 58.200 0.053 0.000 1.018 197 S CB 1.444 64.703 63.200 0.099 0.000 0.899 197 S HN 0.743 nan 8.310 nan 0.000 0.542 202 G N 2.288 111.103 108.800 0.025 0.000 2.660 202 G HA2 0.309 4.267 3.960 -0.002 0.000 0.247 202 G HA3 0.309 4.267 3.960 -0.002 0.000 0.247 202 G C -0.082 174.841 174.900 0.038 0.000 1.328 202 G CA 0.120 45.243 45.100 0.039 0.000 0.884 202 G HN 2.366 nan 8.290 nan 0.000 0.531 203 T N -0.065 114.492 114.554 0.004 0.000 2.900 203 T HA 0.542 4.891 4.350 -0.002 0.000 0.307 203 T C -1.972 172.723 174.700 -0.008 0.000 1.065 203 T CA -0.350 61.705 62.100 -0.075 0.000 1.105 203 T CB 0.975 69.669 68.868 -0.290 0.000 0.979 203 T HN 0.556 nan 8.240 nan 0.000 0.544 204 P HA 0.152 nan 4.420 nan 0.000 0.265 204 P C -0.153 177.190 177.300 0.071 0.000 1.187 204 P CA -0.084 63.078 63.100 0.104 0.000 0.766 204 P CB 0.357 32.178 31.700 0.202 0.000 0.820 205 K N 1.903 122.276 120.400 -0.045 0.000 2.118 205 K HA 0.382 4.701 4.320 -0.002 0.000 0.264 205 K C -0.131 176.485 176.600 0.028 0.000 1.000 205 K CA -0.698 55.529 56.287 -0.100 0.000 0.929 205 K CB 0.625 32.844 32.500 -0.468 0.000 1.021 205 K HN 0.380 nan 8.250 nan 0.000 0.463 206 L N 3.948 125.209 121.223 0.064 0.000 2.276 206 L HA 0.363 4.701 4.340 -0.002 0.000 0.286 206 L C -0.124 176.900 176.870 0.258 0.000 1.061 206 L CA -0.426 54.416 54.840 0.003 0.000 0.807 206 L CB 0.306 42.160 42.059 -0.341 0.000 1.177 206 L HN 0.467 nan 8.230 nan 0.000 0.429 207 I N 5.366 126.033 120.570 0.162 0.000 2.371 207 I HA 0.269 4.438 4.170 -0.002 0.000 0.282 207 I C -2.182 173.977 176.117 0.070 0.000 1.031 207 I CA -1.947 59.409 61.300 0.094 0.000 1.180 207 I CB 1.471 39.341 38.000 -0.217 0.000 1.336 207 I HN 0.297 nan 8.210 nan 0.000 0.467 208 P HA 0.155 nan 4.420 nan 0.000 0.267 208 P C -0.852 176.324 177.300 -0.206 0.000 1.205 208 P CA -0.253 62.804 63.100 -0.073 0.000 0.765 208 P CB 0.527 32.278 31.700 0.084 0.000 0.828 209 R N 1.537 121.756 120.500 -0.467 0.000 2.534 209 R HA 0.466 4.805 4.340 -0.002 0.000 0.301 209 R C 0.246 176.341 176.300 -0.341 0.000 0.961 209 R CA -0.509 55.393 56.100 -0.330 0.000 0.871 209 R CB 1.140 31.110 30.300 -0.550 0.000 1.170 209 R HN 0.443 nan 8.270 nan 0.000 0.446 210 T N -1.470 112.976 114.554 -0.179 0.000 2.874 210 T HA 0.242 4.591 4.350 -0.002 0.000 0.281 210 T C 1.333 175.928 174.700 -0.175 0.000 0.994 210 T CA -0.520 61.422 62.100 -0.264 0.000 1.015 210 T CB 0.977 69.704 68.868 -0.235 0.000 1.028 210 T HN 0.494 nan 8.240 nan 0.000 0.523 211 H N 1.228 120.222 119.070 -0.127 0.000 2.319 211 H HA -0.109 4.446 4.556 -0.001 0.000 0.299 211 H C 2.086 177.356 175.328 -0.095 0.000 1.092 211 H CA 1.784 57.795 56.048 -0.061 0.000 1.302 211 H CB -0.219 29.498 29.762 -0.075 0.000 1.373 211 H HN 0.562 nan 8.280 nan 0.000 0.497 212 N N 1.072 119.675 118.700 -0.162 0.000 2.036 212 N HA -0.155 4.584 4.740 -0.002 0.000 0.195 212 N C 1.758 177.033 175.510 -0.392 0.000 1.037 212 N CA 1.869 54.657 53.050 -0.436 0.000 0.855 212 N CB -0.530 37.300 38.487 -1.096 0.000 1.033 212 N HN 0.634 nan 8.380 nan 0.000 0.423 213 D N -1.189 118.977 120.400 -0.391 0.000 2.149 213 D HA -0.148 4.491 4.640 -0.002 0.000 0.201 213 D C 1.987 178.442 176.300 0.257 0.000 0.972 213 D CA 0.824 54.837 54.000 0.023 0.000 0.835 213 D CB -0.625 40.281 40.800 0.176 0.000 0.966 213 D HN 0.235 nan 8.370 nan 0.000 0.476 214 Y N 0.780 121.129 120.300 0.082 0.000 2.163 214 Y HA -0.077 4.471 4.550 -0.003 0.000 0.288 214 Y C 1.916 177.856 175.900 0.066 0.000 1.136 214 Y CA 1.689 59.859 58.100 0.116 0.000 1.147 214 Y CB -0.518 38.052 38.460 0.183 0.000 0.987 214 Y HN -0.031 nan 8.280 nan 0.000 0.509 215 D N -1.266 119.236 120.400 0.170 0.000 2.123 215 D HA -0.272 4.367 4.640 -0.002 0.000 0.196 215 D C 2.064 178.366 176.300 0.004 0.000 0.992 215 D CA 1.495 55.542 54.000 0.078 0.000 0.833 215 D CB -0.526 40.343 40.800 0.115 0.000 0.954 215 D HN 0.404 nan 8.370 nan 0.000 0.455 216 Y N 1.233 121.511 120.300 -0.036 0.000 2.097 216 Y HA -0.240 4.309 4.550 -0.002 0.000 0.282 216 Y C 2.542 178.319 175.900 -0.206 0.000 1.152 216 Y CA 2.494 60.567 58.100 -0.045 0.000 1.136 216 Y CB -1.069 37.454 38.460 0.106 0.000 0.975 216 Y HN 0.086 nan 8.280 nan 0.000 0.498 217 S N -0.797 114.571 115.700 -0.553 0.000 2.383 217 S HA -0.177 4.292 4.470 -0.002 0.000 0.229 217 S C 2.035 176.275 174.600 -0.601 0.000 1.030 217 S CA 1.591 59.268 58.200 -0.872 0.000 1.002 217 S CB -1.254 61.469 63.200 -0.795 0.000 0.829 217 S HN 0.258 nan 8.310 nan 0.000 0.467 218 V N 2.559 122.208 119.914 -0.443 0.000 2.270 218 V HA -0.138 3.981 4.120 -0.002 0.000 0.245 218 V C 3.019 178.903 176.094 -0.350 0.000 1.043 218 V CA 2.145 64.253 62.300 -0.320 0.000 1.014 218 V CB -0.774 30.927 31.823 -0.204 0.000 0.645 218 V HN 0.493 nan 8.190 nan 0.000 0.447 219 R N 0.180 120.409 120.500 -0.451 0.000 2.081 219 R HA -0.121 4.218 4.340 -0.002 0.000 0.235 219 R C 2.400 178.517 176.300 -0.305 0.000 1.131 219 R CA 1.552 57.312 56.100 -0.567 0.000 0.960 219 R CB -0.631 29.402 30.300 -0.444 0.000 0.856 219 R HN 0.535 nan 8.270 nan 0.000 0.436 220 A N 0.636 123.222 122.820 -0.390 0.000 1.929 220 A HA -0.093 4.226 4.320 -0.002 0.000 0.216 220 A C 2.241 179.631 177.584 -0.323 0.000 1.176 220 A CA 1.417 53.233 52.037 -0.368 0.000 0.628 220 A CB -0.309 18.273 19.000 -0.697 0.000 0.816 220 A HN 0.201 nan 8.150 nan 0.000 0.444 221 S N 0.059 115.544 115.700 -0.358 0.000 2.368 221 S HA -0.062 4.407 4.470 -0.002 0.000 0.225 221 S C 2.318 176.743 174.600 -0.291 0.000 1.030 221 S CA 1.186 59.172 58.200 -0.357 0.000 0.999 221 S CB -0.471 62.606 63.200 -0.204 0.000 0.844 221 S HN 0.791 nan 8.310 nan 0.000 0.459 222 A N 1.353 124.073 122.820 -0.168 0.000 1.908 222 A HA -0.196 4.123 4.320 -0.002 0.000 0.218 222 A C 2.034 179.582 177.584 -0.060 0.000 1.181 222 A CA 1.938 53.941 52.037 -0.057 0.000 0.627 222 A CB -0.633 18.432 19.000 0.108 0.000 0.818 222 A HN 0.617 nan 8.150 nan 0.000 0.445 223 E N -0.155 120.005 120.200 -0.068 0.000 2.047 223 E HA -0.142 4.206 4.350 -0.002 0.000 0.191 223 E C 1.793 178.334 176.600 -0.100 0.000 0.987 223 E CA 1.240 57.609 56.400 -0.052 0.000 0.799 223 E CB -0.292 29.393 29.700 -0.024 0.000 0.752 223 E HN 0.622 nan 8.360 nan 0.000 0.449 224 I N 0.450 120.912 120.570 -0.179 0.000 2.208 224 I HA -0.328 3.841 4.170 -0.002 0.000 0.245 224 I C 1.912 177.900 176.117 -0.214 0.000 1.097 224 I CA 0.885 62.051 61.300 -0.223 0.000 1.363 224 I CB -0.108 37.663 38.000 -0.382 0.000 1.051 224 I HN 0.362 nan 8.210 nan 0.000 0.413 225 C N 0.872 120.030 119.300 -0.237 0.000 2.626 225 C HA 0.332 4.791 4.460 -0.002 0.000 0.266 225 C C 1.710 176.651 174.990 -0.081 0.000 1.317 225 C CA 0.152 59.074 59.018 -0.159 0.000 1.716 225 C CB -1.211 26.432 27.740 -0.162 0.000 1.819 225 C HN 0.769 nan 8.230 nan 0.000 0.578 226 G N 1.520 110.278 108.800 -0.070 0.000 2.246 226 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.273 226 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.273 226 G C -0.043 174.840 174.900 -0.029 0.000 1.055 226 G CA -0.168 44.909 45.100 -0.039 0.000 0.851 226 G HN 0.592 nan 8.290 nan 0.000 0.500 227 L N 0.369 121.575 121.223 -0.028 0.000 2.461 227 L HA 0.399 4.738 4.340 -0.002 0.000 0.272 227 L C 1.000 177.857 176.870 -0.020 0.000 1.197 227 L CA 0.186 55.016 54.840 -0.017 0.000 0.836 227 L CB 0.397 42.455 42.059 -0.002 0.000 1.105 227 L HN 0.694 nan 8.230 nan 0.000 0.477 228 N N -0.802 117.881 118.700 -0.029 0.000 3.344 228 N HA 0.113 4.852 4.740 -0.002 0.000 0.296 228 N C 0.170 175.642 175.510 -0.063 0.000 1.571 228 N CA -0.325 52.697 53.050 -0.047 0.000 0.844 228 N CB 1.252 39.714 38.487 -0.040 0.000 1.718 228 N HN 0.448 nan 8.380 nan 0.000 0.589 229 S N -1.017 114.627 115.700 -0.094 0.000 2.515 229 S HA -0.056 4.413 4.470 -0.002 0.000 0.231 229 S C 0.695 175.244 174.600 -0.086 0.000 0.987 229 S CA 0.724 58.843 58.200 -0.135 0.000 0.936 229 S CB -0.890 62.184 63.200 -0.209 0.000 0.766 229 S HN 0.597 nan 8.310 nan 0.000 0.528 230 N N 0.729 119.397 118.700 -0.053 0.000 2.336 230 N HA 0.091 4.830 4.740 -0.002 0.000 0.189 230 N C -0.565 174.935 175.510 -0.017 0.000 1.113 230 N CA 0.110 53.142 53.050 -0.030 0.000 0.858 230 N CB 0.226 38.699 38.487 -0.022 0.000 0.970 230 N HN 0.234 nan 8.380 nan 0.000 0.471 231 T N 1.713 116.256 114.554 -0.019 0.000 2.853 231 T HA 0.130 4.479 4.350 -0.002 0.000 0.298 231 T C 0.240 174.937 174.700 -0.005 0.000 0.978 231 T CA 0.324 62.419 62.100 -0.009 0.000 1.152 231 T CB 0.440 69.303 68.868 -0.009 0.000 0.914 231 T HN 0.099 nan 8.240 nan 0.000 0.539 232 R N 2.776 123.278 120.500 0.003 0.000 2.371 232 R HA 0.398 4.737 4.340 -0.002 0.000 0.312 232 R C -1.030 175.276 176.300 0.010 0.000 0.980 232 R CA -0.898 55.205 56.100 0.004 0.000 0.867 232 R CB 1.108 31.419 30.300 0.019 0.000 1.163 232 R HN 0.370 nan 8.270 nan 0.000 0.492 233 L N 4.264 125.483 121.223 -0.007 0.000 2.272 233 L HA 0.347 4.686 4.340 -0.002 0.000 0.289 233 L C -0.824 176.045 176.870 -0.002 0.000 1.032 233 L CA -0.777 54.060 54.840 -0.005 0.000 0.810 233 L CB 1.076 43.121 42.059 -0.024 0.000 1.205 233 L HN 0.466 nan 8.230 nan 0.000 0.422 234 L N 5.858 127.100 121.223 0.032 0.000 2.410 234 L HA 0.232 4.571 4.340 -0.002 0.000 0.273 234 L C -0.549 176.326 176.870 0.009 0.000 1.144 234 L CA 0.554 55.426 54.840 0.053 0.000 0.863 234 L CB 0.378 42.524 42.059 0.145 0.000 1.140 234 L HN 0.798 nan 8.230 nan 0.000 0.463 235 C N 5.775 125.078 119.300 0.006 0.000 2.170 235 C HA 0.577 5.036 4.460 -0.002 0.000 0.339 235 C C 1.322 176.305 174.990 -0.012 0.000 1.056 235 C CA -0.141 58.866 59.018 -0.018 0.000 1.535 235 C CB -0.754 26.995 27.740 0.016 0.000 1.785 235 C HN 0.983 nan 8.230 nan 0.000 0.440 236 A N 2.385 125.194 122.820 -0.019 0.000 2.140 236 A HA 0.357 4.676 4.320 -0.002 0.000 0.209 236 A C 0.729 178.282 177.584 -0.051 0.000 1.181 236 A CA 0.353 52.393 52.037 0.005 0.000 0.824 236 A CB 0.079 19.139 19.000 0.101 0.000 0.879 236 A HN 0.717 nan 8.150 nan 0.000 0.480 237 L N 0.217 121.372 121.223 -0.113 0.000 2.468 237 L HA 0.289 4.628 4.340 -0.002 0.000 0.254 237 L C -2.370 174.428 176.870 -0.120 0.000 1.171 237 L CA -2.217 52.543 54.840 -0.134 0.000 0.809 237 L CB 0.117 42.052 42.059 -0.207 0.000 1.155 237 L HN -0.043 nan 8.230 nan 0.000 0.473 238 P HA -0.017 nan 4.420 nan 0.000 0.262 238 P C -0.010 177.179 177.300 -0.186 0.000 1.199 238 P CA 0.140 63.163 63.100 -0.127 0.000 0.763 238 P CB 0.886 32.545 31.700 -0.067 0.000 0.790 239 A N 6.866 129.473 122.820 -0.356 0.000 1.948 239 A HA -0.154 4.165 4.320 -0.002 0.000 0.220 239 A C -0.520 176.737 177.584 -0.545 0.000 1.177 239 A CA 1.924 53.655 52.037 -0.511 0.000 0.636 239 A CB -2.206 16.234 19.000 -0.933 0.000 0.815 239 A HN 0.461 nan 8.150 nan 0.000 0.449 240 P HA -0.052 nan 4.420 nan 0.000 0.231 240 P C 0.503 177.792 177.300 -0.018 0.000 1.168 240 P CA 0.434 63.398 63.100 -0.226 0.000 0.779 240 P CB -0.144 31.477 31.700 -0.132 0.000 0.844 241 H N 0.587 119.619 119.070 -0.063 0.000 2.928 241 H HA 0.020 4.574 4.556 -0.003 0.000 0.338 241 H C 1.288 176.678 175.328 0.103 0.000 1.047 241 H CA 0.475 56.542 56.048 0.032 0.000 1.435 241 H CB 0.393 30.174 29.762 0.032 0.000 1.428 241 H HN -0.154 nan 8.280 nan 0.000 0.590 242 N N 3.291 121.949 118.700 -0.070 0.000 2.091 242 N HA -0.230 4.509 4.740 -0.002 0.000 0.193 242 N C 1.662 177.373 175.510 0.334 0.000 1.021 242 N CA 1.444 54.591 53.050 0.162 0.000 0.862 242 N CB -0.298 38.211 38.487 0.038 0.000 1.018 242 N HN 0.514 nan 8.380 nan 0.000 0.429 243 F N 0.530 120.689 119.950 0.349 0.000 2.075 243 F HA -0.046 4.479 4.527 -0.002 0.000 0.297 243 F C 2.155 178.023 175.800 0.113 0.000 1.113 243 F CA 1.293 59.403 58.000 0.183 0.000 1.218 243 F CB -0.897 38.166 39.000 0.105 0.000 0.984 243 F HN 0.110 nan 8.300 nan 0.000 0.472 244 M N -0.692 118.962 119.600 0.091 0.000 2.394 244 M HA -0.007 4.472 4.480 -0.002 0.000 0.264 244 M C 1.591 177.911 176.300 0.032 0.000 1.073 244 M CA 1.065 56.310 55.300 -0.091 0.000 1.111 244 M CB -0.444 32.096 32.600 -0.101 0.000 1.401 244 M HN 0.234 nan 8.290 nan 0.000 0.448 245 L N -1.408 119.887 121.223 0.120 0.000 2.253 245 L HA 0.182 4.521 4.340 -0.002 0.000 0.205 245 L C 1.772 178.730 176.870 0.147 0.000 1.078 245 L CA 1.568 56.501 54.840 0.156 0.000 0.805 245 L CB -0.076 42.084 42.059 0.167 0.000 0.963 245 L HN 0.437 nan 8.230 nan 0.000 0.459 246 S N -3.956 111.810 115.700 0.110 0.000 2.817 246 S HA 0.263 4.732 4.470 -0.002 0.000 0.262 246 S C 0.528 175.121 174.600 -0.011 0.000 1.051 246 S CA 0.000 58.175 58.200 -0.042 0.000 1.185 246 S CB 0.065 63.054 63.200 -0.352 0.000 1.152 246 S HN 0.116 nan 8.310 nan 0.000 0.653 247 S N 3.566 119.347 115.700 0.136 0.000 2.272 247 S HA 0.391 4.860 4.470 -0.002 0.000 0.207 247 S C -2.206 172.629 174.600 0.391 0.000 1.336 247 S CA -0.829 57.545 58.200 0.290 0.000 1.259 247 S CB 1.270 64.664 63.200 0.324 0.000 1.130 247 S HN 0.422 nan 8.310 nan 0.000 0.444 248 P HA 0.157 nan 4.420 nan 0.000 0.230 248 P C 1.055 178.377 177.300 0.036 0.000 1.168 248 P CA 0.696 63.824 63.100 0.047 0.000 0.793 248 P CB -0.050 31.634 31.700 -0.027 0.000 0.851 249 G N 0.519 109.336 108.800 0.029 0.000 2.749 249 G HA2 -0.228 3.731 3.960 -0.002 0.000 0.242 249 G HA3 -0.228 3.731 3.960 -0.002 0.000 0.242 249 G C 1.115 176.028 174.900 0.023 0.000 1.364 249 G CA 0.121 45.227 45.100 0.010 0.000 0.888 249 G HN 0.344 nan 8.290 nan 0.000 0.566 250 A N -0.989 121.855 122.820 0.041 0.000 1.940 250 A HA 0.085 4.403 4.320 -0.002 0.000 0.219 250 A C 2.709 180.328 177.584 0.059 0.000 1.176 250 A CA 2.327 54.358 52.037 -0.009 0.000 0.631 250 A CB -0.367 18.581 19.000 -0.088 0.000 0.814 250 A HN 1.011 nan 8.150 nan 0.000 0.446 251 L N -0.919 120.391 121.223 0.145 0.000 2.056 251 L HA -0.118 4.221 4.340 -0.002 0.000 0.207 251 L C 2.853 179.826 176.870 0.172 0.000 1.078 251 L CA 1.109 56.075 54.840 0.211 0.000 0.749 251 L CB -0.968 41.227 42.059 0.227 0.000 0.901 251 L HN 0.500 nan 8.230 nan 0.000 0.433 252 G N -0.270 108.589 108.800 0.098 0.000 2.418 252 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.217 252 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.217 252 G C 1.607 176.583 174.900 0.126 0.000 1.158 252 G CA 0.887 46.040 45.100 0.088 0.000 0.771 252 G HN 0.181 nan 8.290 nan 0.000 0.545 253 V N 0.903 120.865 119.914 0.080 0.000 2.358 253 V HA -0.104 4.015 4.120 -0.002 0.000 0.246 253 V C 2.921 179.084 176.094 0.114 0.000 1.047 253 V CA 1.417 63.754 62.300 0.062 0.000 1.035 253 V CB -0.382 31.448 31.823 0.012 0.000 0.658 253 V HN 0.343 nan 8.190 nan 0.000 0.452 254 L N -0.447 120.865 121.223 0.149 0.000 2.046 254 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 254 L C 2.599 179.646 176.870 0.294 0.000 1.077 254 L CA 2.024 57.019 54.840 0.258 0.000 0.747 254 L CB -0.875 41.307 42.059 0.205 0.000 0.896 254 L HN 0.466 nan 8.230 nan 0.000 0.432 255 H N 0.472 119.637 119.070 0.158 0.000 2.387 255 H HA -0.151 4.404 4.556 -0.002 0.000 0.299 255 H C 1.939 177.314 175.328 0.079 0.000 1.099 255 H CA 1.610 57.726 56.048 0.114 0.000 1.315 255 H CB 0.117 29.926 29.762 0.078 0.000 1.380 255 H HN 0.279 nan 8.280 nan 0.000 0.513 256 A N -0.824 121.965 122.820 -0.052 0.000 2.251 256 A HA 0.337 4.656 4.320 -0.002 0.000 0.209 256 A C 1.944 179.461 177.584 -0.111 0.000 1.187 256 A CA 0.734 52.694 52.037 -0.128 0.000 0.823 256 A CB -0.776 18.208 19.000 -0.026 0.000 0.846 256 A HN 0.861 nan 8.150 nan 0.000 0.486 257 G N -1.812 106.954 108.800 -0.057 0.000 2.148 257 G HA2 -0.081 3.878 3.960 -0.002 0.000 0.254 257 G HA3 -0.081 3.878 3.960 -0.002 0.000 0.254 257 G C 0.764 175.576 174.900 -0.148 0.000 0.981 257 G CA 0.532 45.477 45.100 -0.258 0.000 0.670 257 G HN 1.273 nan 8.290 nan 0.000 0.528 258 G N -1.534 107.284 108.800 0.029 0.000 2.574 258 G HA2 0.494 4.453 3.960 -0.002 0.000 0.248 258 G HA3 0.494 4.453 3.960 -0.002 0.000 0.248 258 G C 0.161 175.104 174.900 0.071 0.000 1.422 258 G CA 0.210 45.323 45.100 0.021 0.000 1.051 258 G HN 1.219 nan 8.290 nan 0.000 0.560 259 C N -0.507 118.795 119.300 0.003 0.000 2.441 259 C HA 0.655 5.114 4.460 -0.002 0.000 0.318 259 C C -0.126 174.818 174.990 -0.076 0.000 1.222 259 C CA -0.622 58.368 59.018 -0.047 0.000 1.474 259 C CB 0.493 28.207 27.740 -0.043 0.000 2.125 259 C HN 0.462 nan 8.230 nan 0.000 0.479 260 V N 6.358 126.192 119.914 -0.133 0.000 2.498 260 V HA 0.393 4.512 4.120 -0.002 0.000 0.279 260 V C -0.008 176.012 176.094 -0.124 0.000 1.048 260 V CA -0.176 62.038 62.300 -0.142 0.000 0.967 260 V CB 1.449 33.117 31.823 -0.258 0.000 0.988 260 V HN 0.691 nan 8.190 nan 0.000 0.473 261 V N 6.178 126.041 119.914 -0.084 0.000 2.350 261 V HA 0.398 4.517 4.120 -0.002 0.000 0.285 261 V C 0.136 176.209 176.094 -0.034 0.000 1.014 261 V CA -0.697 61.548 62.300 -0.091 0.000 0.831 261 V CB 1.401 33.183 31.823 -0.068 0.000 1.000 261 V HN 0.728 nan 8.190 nan 0.000 0.433 262 M N 3.866 123.449 119.600 -0.028 0.000 2.242 262 M HA 0.671 5.150 4.480 -0.002 0.000 0.344 262 M C 0.164 176.475 176.300 0.019 0.000 1.140 262 M CA 0.102 55.410 55.300 0.014 0.000 1.160 262 M CB 0.949 33.569 32.600 0.033 0.000 1.491 262 M HN 0.728 nan 8.290 nan 0.000 0.459 263 A N 4.460 127.293 122.820 0.021 0.000 2.449 263 A HA 0.771 5.089 4.320 -0.002 0.000 0.302 263 A C -2.068 175.515 177.584 -0.003 0.000 1.048 263 A CA -1.081 50.970 52.037 0.024 0.000 0.708 263 A CB 1.447 20.481 19.000 0.057 0.000 1.274 263 A HN 0.585 nan 8.150 nan 0.000 0.410 264 P HA -0.070 nan 4.420 nan 0.000 0.220 264 P C -0.026 177.256 177.300 -0.029 0.000 1.148 264 P CA 1.641 64.717 63.100 -0.039 0.000 0.803 264 P CB -0.110 31.568 31.700 -0.035 0.000 0.782 265 N N -3.522 115.178 118.700 -0.001 0.000 3.261 265 N HA 0.220 4.958 4.740 -0.002 0.000 0.248 265 N C -3.099 172.446 175.510 0.058 0.000 1.498 265 N CA -1.579 51.478 53.050 0.012 0.000 0.884 265 N CB -0.430 38.062 38.487 0.009 0.000 1.428 265 N HN -0.368 nan 8.380 nan 0.000 0.517 266 P HA 0.078 nan 4.420 nan 0.000 0.255 266 P C -0.632 176.834 177.300 0.278 0.000 1.357 266 P CA 0.147 63.373 63.100 0.211 0.000 0.839 266 P CB 0.054 31.808 31.700 0.090 0.000 1.356 267 E N 2.441 122.697 120.200 0.094 0.000 2.493 267 E HA -0.054 4.295 4.350 -0.002 0.000 0.255 267 E C -1.222 175.273 176.600 -0.175 0.000 0.999 267 E CA -1.244 55.148 56.400 -0.014 0.000 0.934 267 E CB 0.731 30.397 29.700 -0.056 0.000 0.940 267 E HN 0.134 nan 8.360 nan 0.000 0.473 268 P HA -0.157 nan 4.420 nan 0.000 0.216 268 P C 1.641 178.140 177.300 -1.334 0.000 1.153 268 P CA 1.039 63.462 63.100 -1.129 0.000 0.848 268 P CB 0.174 31.236 31.700 -1.062 0.000 0.787 269 L N -0.371 120.362 121.223 -0.817 0.000 2.027 269 L HA -0.137 4.201 4.340 -0.002 0.000 0.206 269 L C 2.755 179.377 176.870 -0.414 0.000 1.074 269 L CA 1.607 56.046 54.840 -0.669 0.000 0.745 269 L CB -1.203 40.583 42.059 -0.457 0.000 0.898 269 L HN 0.090 nan 8.230 nan 0.000 0.433 270 N N -0.078 118.446 118.700 -0.292 0.000 2.084 270 N HA -0.198 4.541 4.740 -0.002 0.000 0.190 270 N C 2.009 177.436 175.510 -0.139 0.000 1.030 270 N CA 1.829 54.781 53.050 -0.165 0.000 0.849 270 N CB 0.049 38.474 38.487 -0.105 0.000 1.012 270 N HN 0.346 nan 8.380 nan 0.000 0.423 271 C N 0.549 119.734 119.300 -0.192 0.000 2.413 271 C HA -0.097 4.362 4.460 -0.002 0.000 0.276 271 C C 2.483 177.428 174.990 -0.076 0.000 1.248 271 C CA 0.246 59.194 59.018 -0.116 0.000 1.742 271 C CB -1.626 26.051 27.740 -0.105 0.000 2.017 271 C HN 0.458 nan 8.230 nan 0.000 0.481 272 F N 2.235 121.926 119.950 -0.431 0.000 2.134 272 F HA -0.131 4.395 4.527 -0.002 0.000 0.299 272 F C 2.804 178.474 175.800 -0.217 0.000 1.097 272 F CA 1.765 59.538 58.000 -0.379 0.000 1.264 272 F CB -1.580 37.159 39.000 -0.434 0.000 1.001 272 F HN 0.334 nan 8.300 nan 0.000 0.479 273 S N 0.081 115.783 115.700 0.005 0.000 2.406 273 S HA -0.119 4.350 4.470 -0.002 0.000 0.228 273 S C 2.093 176.680 174.600 -0.022 0.000 1.020 273 S CA 0.874 59.063 58.200 -0.018 0.000 0.965 273 S CB -0.973 62.203 63.200 -0.040 0.000 0.798 273 S HN 0.367 nan 8.310 nan 0.000 0.488 274 I N 1.333 121.907 120.570 0.008 0.000 2.252 274 I HA -0.101 4.068 4.170 -0.002 0.000 0.245 274 I C 2.383 178.553 176.117 0.090 0.000 1.102 274 I CA 1.167 62.513 61.300 0.076 0.000 1.385 274 I CB -0.379 37.691 38.000 0.117 0.000 1.064 274 I HN 0.273 nan 8.210 nan 0.000 0.414 275 I N 0.391 120.994 120.570 0.055 0.000 2.163 275 I HA -0.352 3.816 4.170 -0.002 0.000 0.243 275 I C 2.697 178.819 176.117 0.009 0.000 1.085 275 I CA 1.482 62.807 61.300 0.042 0.000 1.347 275 I CB -0.355 37.645 38.000 -0.000 0.000 1.044 275 I HN 0.300 nan 8.210 nan 0.000 0.408 276 Q N 1.430 121.215 119.800 -0.024 0.000 2.020 276 Q HA -0.251 4.088 4.340 -0.002 0.000 0.202 276 Q C 2.275 178.231 176.000 -0.073 0.000 0.982 276 Q CA 1.879 57.657 55.803 -0.041 0.000 0.838 276 Q CB -0.385 28.332 28.738 -0.035 0.000 0.899 276 Q HN 0.283 nan 8.270 nan 0.000 0.423 277 R N -1.228 119.189 120.500 -0.139 0.000 2.091 277 R HA -0.166 4.173 4.340 -0.002 0.000 0.238 277 R C 1.339 177.427 176.300 -0.354 0.000 1.136 277 R CA 1.789 57.709 56.100 -0.301 0.000 0.959 277 R CB -0.205 29.805 30.300 -0.483 0.000 0.856 277 R HN 0.504 nan 8.270 nan 0.000 0.437 278 H N -0.074 118.998 119.070 0.003 0.000 2.586 278 H HA 0.145 4.700 4.556 -0.002 0.000 0.273 278 H C 0.046 175.376 175.328 0.003 0.000 0.997 278 H CA 0.005 56.056 56.048 0.004 0.000 1.177 278 H CB 0.783 30.548 29.762 0.006 0.000 1.471 278 H HN 0.218 nan 8.280 nan 0.000 0.538 279 Q N 0.395 120.235 119.800 0.067 0.000 2.451 279 Q HA -0.137 4.202 4.340 -0.002 0.000 0.305 279 Q C -0.077 175.958 176.000 0.058 0.000 1.345 279 Q CA 0.214 56.044 55.803 0.044 0.000 0.854 279 Q CB -2.323 26.433 28.738 0.029 0.000 1.162 279 Q HN 0.196 nan 8.270 nan 0.000 0.440 280 V N 1.943 121.903 119.914 0.076 0.000 2.644 280 V HA -0.116 4.002 4.120 -0.002 0.000 0.305 280 V C 1.520 177.648 176.094 0.057 0.000 1.053 280 V CA 1.333 63.677 62.300 0.073 0.000 1.186 280 V CB 0.593 32.472 31.823 0.094 0.000 0.895 280 V HN 0.606 nan 8.190 nan 0.000 0.490 281 N N 3.175 121.904 118.700 0.048 0.000 2.171 281 N HA 0.235 4.973 4.740 -0.002 0.000 0.212 281 N C -0.248 175.291 175.510 0.049 0.000 1.184 281 N CA -0.100 52.975 53.050 0.042 0.000 0.888 281 N CB 0.615 39.119 38.487 0.027 0.000 1.038 281 N HN 0.638 nan 8.380 nan 0.000 0.517 282 M N 0.252 119.885 119.600 0.054 0.000 2.470 282 M HA 0.716 5.195 4.480 -0.002 0.000 0.285 282 M C -2.151 174.187 176.300 0.062 0.000 1.213 282 M CA -0.665 54.665 55.300 0.050 0.000 0.901 282 M CB 2.359 34.974 32.600 0.024 0.000 1.718 282 M HN 0.079 nan 8.290 nan 0.000 0.469 283 A N 1.763 124.616 122.820 0.055 0.000 2.593 283 A HA 0.927 5.246 4.320 -0.002 0.000 0.290 283 A C -1.558 175.977 177.584 -0.082 0.000 1.126 283 A CA -0.629 51.423 52.037 0.025 0.000 0.695 283 A CB 2.087 21.181 19.000 0.156 0.000 1.290 283 A HN 0.695 nan 8.150 nan 0.000 0.414 284 S N -0.021 115.559 115.700 -0.200 0.000 2.619 284 S HA 0.738 5.207 4.470 -0.002 0.000 0.280 284 S C -1.012 173.360 174.600 -0.381 0.000 1.150 284 S CA -0.366 57.628 58.200 -0.345 0.000 0.978 284 S CB 0.878 63.674 63.200 -0.674 0.000 1.041 284 S HN 0.611 nan 8.310 nan 0.000 0.485 285 L N 2.018 123.093 121.223 -0.246 0.000 2.409 285 L HA 0.730 5.069 4.340 -0.002 0.000 0.255 285 L C -0.461 176.371 176.870 -0.064 0.000 1.027 285 L CA -1.318 53.370 54.840 -0.254 0.000 0.834 285 L CB 1.919 43.690 42.059 -0.480 0.000 1.426 285 L HN 0.538 nan 8.230 nan 0.000 0.411 286 V N -2.007 117.842 119.914 -0.109 0.000 2.834 286 V HA 0.459 4.578 4.120 -0.002 0.000 0.313 286 V C -2.215 173.783 176.094 -0.160 0.000 1.060 286 V CA -1.462 60.776 62.300 -0.105 0.000 0.989 286 V CB 1.216 33.002 31.823 -0.063 0.000 1.041 286 V HN 0.568 nan 8.190 nan 0.000 0.459 287 P HA -0.169 nan 4.420 nan 0.000 0.216 287 P C 2.068 179.396 177.300 0.046 0.000 1.153 287 P CA 2.478 65.570 63.100 -0.012 0.000 0.858 287 P CB -0.000 31.786 31.700 0.144 0.000 0.789 288 S N -0.578 115.134 115.700 0.020 0.000 2.383 288 S HA -0.186 4.282 4.470 -0.002 0.000 0.229 288 S C 2.076 176.681 174.600 0.008 0.000 1.030 288 S CA 1.421 59.637 58.200 0.026 0.000 1.002 288 S CB -1.448 61.762 63.200 0.017 0.000 0.829 288 S HN 0.141 nan 8.310 nan 0.000 0.467 289 A N 1.299 124.085 122.820 -0.056 0.000 1.930 289 A HA 0.220 4.539 4.320 -0.002 0.000 0.215 289 A C 2.383 179.852 177.584 -0.192 0.000 1.176 289 A CA 1.115 53.083 52.037 -0.115 0.000 0.632 289 A CB -0.942 17.930 19.000 -0.212 0.000 0.819 289 A HN 0.432 nan 8.150 nan 0.000 0.445 290 V N 0.537 120.343 119.914 -0.181 0.000 2.282 290 V HA -0.325 3.794 4.120 -0.002 0.000 0.249 290 V C 2.411 178.585 176.094 0.134 0.000 1.057 290 V CA 2.235 64.495 62.300 -0.066 0.000 1.032 290 V CB -0.786 31.067 31.823 0.050 0.000 0.645 290 V HN 0.587 nan 8.190 nan 0.000 0.447 291 I N -0.656 119.995 120.570 0.135 0.000 2.163 291 I HA -0.342 3.827 4.170 -0.002 0.000 0.243 291 I C 2.562 178.784 176.117 0.174 0.000 1.085 291 I CA 1.993 63.382 61.300 0.150 0.000 1.347 291 I CB -0.348 37.720 38.000 0.114 0.000 1.044 291 I HN 0.286 nan 8.210 nan 0.000 0.408 292 M N -1.000 118.704 119.600 0.173 0.000 2.108 292 M HA -0.241 4.238 4.480 -0.002 0.000 0.261 292 M C 2.213 178.705 176.300 0.320 0.000 1.066 292 M CA 2.009 57.432 55.300 0.204 0.000 1.107 292 M CB -0.629 32.087 32.600 0.193 0.000 1.356 292 M HN 0.286 nan 8.290 nan 0.000 0.406 293 W N 0.905 122.261 121.300 0.093 0.000 2.381 293 W HA -0.040 4.619 4.660 -0.001 0.000 0.301 293 W C 2.161 178.855 176.519 0.291 0.000 1.205 293 W CA 0.752 58.238 57.345 0.234 0.000 1.285 293 W CB -1.158 28.484 29.460 0.304 0.000 1.133 293 W HN 0.140 nan 8.180 nan 0.000 0.521 294 L N 0.061 121.542 121.223 0.429 0.000 2.081 294 L HA -0.244 4.095 4.340 -0.002 0.000 0.212 294 L C 2.200 179.209 176.870 0.232 0.000 1.080 294 L CA 1.559 56.572 54.840 0.288 0.000 0.754 294 L CB -0.796 41.389 42.059 0.209 0.000 0.893 294 L HN 0.062 nan 8.230 nan 0.000 0.433 295 E N -0.202 120.125 120.200 0.212 0.000 2.204 295 E HA -0.168 4.180 4.350 -0.002 0.000 0.194 295 E C 1.734 178.445 176.600 0.185 0.000 0.989 295 E CA 0.768 57.264 56.400 0.161 0.000 0.824 295 E CB 0.135 29.910 29.700 0.124 0.000 0.756 295 E HN 0.458 nan 8.360 nan 0.000 0.477 296 K N -0.438 120.117 120.400 0.259 0.000 2.360 296 K HA 0.220 4.539 4.320 -0.002 0.000 0.196 296 K C 1.806 178.704 176.600 0.497 0.000 1.049 296 K CA 0.346 56.847 56.287 0.356 0.000 1.049 296 K CB 0.827 33.476 32.500 0.247 0.000 0.881 296 K HN -0.038 nan 8.250 nan 0.000 0.542 297 A N 1.792 124.849 122.820 0.394 0.000 1.969 297 A HA -0.063 4.256 4.320 -0.002 0.000 0.218 297 A C 2.349 180.000 177.584 0.111 0.000 1.169 297 A CA 1.736 53.903 52.037 0.217 0.000 0.635 297 A CB -0.367 18.727 19.000 0.157 0.000 0.810 297 A HN 0.263 nan 8.150 nan 0.000 0.445 298 A N -0.649 122.237 122.820 0.110 0.000 1.877 298 A HA -0.249 4.070 4.320 -0.002 0.000 0.216 298 A C 2.206 179.793 177.584 0.006 0.000 1.186 298 A CA 1.827 53.892 52.037 0.046 0.000 0.620 298 A CB -0.624 18.401 19.000 0.041 0.000 0.822 298 A HN 0.635 nan 8.150 nan 0.000 0.443 299 Q N -2.093 117.709 119.800 0.003 0.000 2.167 299 Q HA -0.136 4.203 4.340 -0.002 0.000 0.202 299 Q C 0.425 176.231 176.000 -0.323 0.000 0.970 299 Q CA 1.353 57.053 55.803 -0.172 0.000 0.855 299 Q CB -0.058 28.541 28.738 -0.232 0.000 0.911 299 Q HN 0.793 nan 8.270 nan 0.000 0.438 300 Y N -0.189 120.128 120.300 0.028 0.000 2.681 300 Y HA 0.180 4.728 4.550 -0.002 0.000 0.267 300 Y C 1.469 177.280 175.900 -0.148 0.000 1.166 300 Y CA -0.352 57.741 58.100 -0.012 0.000 1.209 300 Y CB 0.365 38.910 38.460 0.141 0.000 1.161 300 Y HN 0.042 nan 8.280 nan 0.000 0.534 301 K N 0.703 121.086 120.400 -0.029 0.000 2.107 301 K HA -0.284 4.035 4.320 -0.002 0.000 0.211 301 K C 0.827 177.381 176.600 -0.077 0.000 1.049 301 K CA 2.526 58.770 56.287 -0.070 0.000 0.927 301 K CB -0.051 32.424 32.500 -0.042 0.000 0.714 301 K HN 0.248 nan 8.250 nan 0.000 0.452 302 D N 0.680 121.052 120.400 -0.047 0.000 2.149 302 D HA -0.157 4.481 4.640 -0.002 0.000 0.198 302 D C 2.054 178.327 176.300 -0.046 0.000 0.990 302 D CA 1.206 55.184 54.000 -0.037 0.000 0.839 302 D CB -0.136 40.651 40.800 -0.021 0.000 0.948 302 D HN 0.438 nan 8.370 nan 0.000 0.460 303 Q N -0.407 119.366 119.800 -0.046 0.000 2.230 303 Q HA -0.023 4.316 4.340 -0.002 0.000 0.202 303 Q C 1.984 177.895 176.000 -0.149 0.000 0.963 303 Q CA 0.688 56.454 55.803 -0.063 0.000 0.866 303 Q CB 0.173 28.913 28.738 0.004 0.000 0.931 303 Q HN 0.499 nan 8.270 nan 0.000 0.452 304 I N -3.433 116.992 120.570 -0.242 0.000 4.025 304 I HA 0.110 4.279 4.170 -0.002 0.000 0.336 304 I C 1.357 177.398 176.117 -0.127 0.000 1.390 304 I CA -0.205 60.936 61.300 -0.264 0.000 1.099 304 I CB 0.352 38.038 38.000 -0.523 0.000 1.049 304 I HN -0.166 nan 8.210 nan 0.000 0.394 305 Q N 2.144 121.891 119.800 -0.088 0.000 2.152 305 Q HA -0.177 4.162 4.340 -0.002 0.000 0.206 305 Q C 2.475 178.464 176.000 -0.019 0.000 0.985 305 Q CA 2.349 58.125 55.803 -0.044 0.000 0.863 305 Q CB -0.436 28.282 28.738 -0.033 0.000 0.904 305 Q HN 0.804 nan 8.270 nan 0.000 0.422 306 S N -0.440 115.250 115.700 -0.017 0.000 2.474 306 S HA -0.059 4.410 4.470 -0.002 0.000 0.235 306 S C 1.063 175.674 174.600 0.018 0.000 0.997 306 S CA -0.020 58.182 58.200 0.002 0.000 0.949 306 S CB -0.443 62.759 63.200 0.004 0.000 0.766 306 S HN 0.274 nan 8.310 nan 0.000 0.517 307 L N 1.783 123.021 121.223 0.024 0.000 2.559 307 L HA 0.097 4.436 4.340 -0.002 0.000 0.274 307 L C 1.348 178.249 176.870 0.052 0.000 1.205 307 L CA 0.228 55.102 54.840 0.057 0.000 0.907 307 L CB 0.429 42.542 42.059 0.091 0.000 1.153 307 L HN 0.286 nan 8.230 nan 0.000 0.490 308 K N 3.205 123.635 120.400 0.051 0.000 2.399 308 K HA 0.250 4.569 4.320 -0.002 0.000 0.196 308 K C -0.569 176.062 176.600 0.052 0.000 1.117 308 K CA -0.042 56.272 56.287 0.044 0.000 0.965 308 K CB 0.719 33.237 32.500 0.030 0.000 0.983 308 K HN 0.305 nan 8.250 nan 0.000 0.531 309 L N 1.152 122.410 121.223 0.059 0.000 2.464 309 L HA 0.454 4.793 4.340 -0.002 0.000 0.266 309 L C -2.095 174.818 176.870 0.072 0.000 0.965 309 L CA -0.905 53.971 54.840 0.060 0.000 0.833 309 L CB 1.918 44.002 42.059 0.041 0.000 1.296 309 L HN -0.109 nan 8.230 nan 0.000 0.405 310 L N 4.119 125.391 121.223 0.082 0.000 2.325 310 L HA 0.586 4.925 4.340 -0.002 0.000 0.281 310 L C -0.757 176.152 176.870 0.066 0.000 1.004 310 L CA 0.084 54.964 54.840 0.065 0.000 0.823 310 L CB 1.735 43.840 42.059 0.077 0.000 1.236 310 L HN 0.729 nan 8.230 nan 0.000 0.415 311 Q N 3.802 123.639 119.800 0.062 0.000 2.259 311 Q HA 0.622 4.960 4.340 -0.002 0.000 0.249 311 Q C -1.192 174.873 176.000 0.109 0.000 0.914 311 Q CA -0.721 55.169 55.803 0.145 0.000 0.904 311 Q CB 2.364 31.274 28.738 0.286 0.000 1.213 311 Q HN 0.513 nan 8.270 nan 0.000 0.428 312 V N 1.317 121.251 119.914 0.034 0.000 2.525 312 V HA 0.749 4.867 4.120 -0.002 0.000 0.299 312 V C -0.008 175.958 176.094 -0.213 0.000 1.034 312 V CA -0.693 61.490 62.300 -0.194 0.000 0.863 312 V CB 1.763 33.153 31.823 -0.722 0.000 0.999 312 V HN 0.892 nan 8.190 nan 0.000 0.423 313 G N 1.535 110.199 108.800 -0.226 0.000 2.619 313 G HA2 0.855 4.814 3.960 -0.002 0.000 0.296 313 G HA3 0.855 4.814 3.960 -0.002 0.000 0.296 313 G C -0.007 174.739 174.900 -0.257 0.000 1.334 313 G CA 0.186 45.035 45.100 -0.418 0.000 0.934 313 G HN 1.379 nan 8.290 nan 0.000 0.476 314 G N -0.416 108.297 108.800 -0.146 0.000 2.130 314 G HA2 0.426 4.384 3.960 -0.002 0.000 0.151 314 G HA3 0.426 4.384 3.960 -0.002 0.000 0.151 314 G C 1.106 176.030 174.900 0.040 0.000 1.173 314 G CA 1.030 46.099 45.100 -0.050 0.000 1.278 314 G HN 1.839 nan 8.290 nan 0.000 0.479 315 A N -0.177 122.663 122.820 0.033 0.000 2.532 315 A HA 0.643 4.962 4.320 -0.002 0.000 0.180 315 A C 1.443 179.073 177.584 0.076 0.000 1.274 315 A CA 2.430 54.502 52.037 0.059 0.000 0.785 315 A CB -0.986 18.046 19.000 0.054 0.000 0.945 315 A HN 2.012 nan 8.150 nan 0.000 0.536 316 S N -2.003 113.757 115.700 0.101 0.000 2.502 316 S HA 0.599 5.068 4.470 -0.002 0.000 0.304 316 S C -1.634 173.104 174.600 0.230 0.000 1.097 316 S CA -0.388 57.882 58.200 0.117 0.000 1.045 316 S CB 0.716 63.959 63.200 0.071 0.000 1.019 316 S HN 0.491 nan 8.310 nan 0.000 0.481 317 F N 7.070 127.024 119.950 0.008 0.000 2.660 317 F HA 0.454 4.980 4.527 -0.003 0.000 0.352 317 F C -2.267 173.548 175.800 0.025 0.000 1.257 317 F CA -2.048 55.964 58.000 0.021 0.000 1.200 317 F CB 1.011 40.030 39.000 0.031 0.000 1.473 317 F HN 0.377 nan 8.300 nan 0.000 0.561 318 P HA 0.020 nan 4.420 nan 0.000 0.269 318 P C 0.850 178.003 177.300 -0.246 0.000 1.215 318 P CA 0.161 63.178 63.100 -0.139 0.000 0.780 318 P CB 1.002 32.639 31.700 -0.104 0.000 0.898 319 E N 1.825 121.941 120.200 -0.139 0.000 2.114 319 E HA -0.256 4.093 4.350 -0.002 0.000 0.199 319 E C 1.651 178.111 176.600 -0.234 0.000 1.008 319 E CA 2.228 58.549 56.400 -0.131 0.000 0.810 319 E CB -0.229 29.439 29.700 -0.055 0.000 0.739 319 E HN 0.527 nan 8.360 nan 0.000 0.456 320 S N 0.072 115.650 115.700 -0.203 0.000 2.402 320 S HA -0.163 4.306 4.470 -0.002 0.000 0.229 320 S C 1.967 176.422 174.600 -0.240 0.000 1.021 320 S CA 0.991 59.071 58.200 -0.199 0.000 0.974 320 S CB -0.254 62.867 63.200 -0.132 0.000 0.800 320 S HN 0.303 nan 8.310 nan 0.000 0.484 321 L N 1.970 123.004 121.223 -0.315 0.000 2.068 321 L HA 0.364 4.703 4.340 -0.002 0.000 0.204 321 L C 2.741 179.306 176.870 -0.508 0.000 1.076 321 L CA 1.472 56.085 54.840 -0.378 0.000 0.753 321 L CB -1.350 40.444 42.059 -0.442 0.000 0.910 321 L HN 0.315 nan 8.230 nan 0.000 0.439 322 A N -0.299 122.066 122.820 -0.758 0.000 1.917 322 A HA -0.263 4.056 4.320 -0.002 0.000 0.219 322 A C 2.405 179.903 177.584 -0.143 0.000 1.182 322 A CA 1.993 53.796 52.037 -0.388 0.000 0.633 322 A CB -0.612 18.329 19.000 -0.097 0.000 0.819 322 A HN 0.489 nan 8.150 nan 0.000 0.448 323 R N -0.672 119.518 120.500 -0.517 0.000 2.152 323 R HA -0.116 4.223 4.340 -0.002 0.000 0.232 323 R C 2.232 178.342 176.300 -0.316 0.000 1.117 323 R CA 1.368 56.969 56.100 -0.832 0.000 0.981 323 R CB -0.240 29.577 30.300 -0.804 0.000 0.870 323 R HN 0.697 nan 8.270 nan 0.000 0.451 324 Q N -0.010 119.688 119.800 -0.170 0.000 2.369 324 Q HA -0.071 4.268 4.340 -0.002 0.000 0.206 324 Q C 2.030 178.066 176.000 0.060 0.000 0.963 324 Q CA 0.802 56.579 55.803 -0.043 0.000 0.894 324 Q CB 0.196 28.921 28.738 -0.020 0.000 0.965 324 Q HN 0.179 nan 8.270 nan 0.000 0.475 325 V N 1.993 121.983 119.914 0.127 0.000 2.237 325 V HA -0.201 3.918 4.120 -0.002 0.000 0.245 325 V C -0.761 175.441 176.094 0.179 0.000 1.046 325 V CA 2.120 64.546 62.300 0.209 0.000 1.007 325 V CB -1.465 30.543 31.823 0.307 0.000 0.638 325 V HN 0.320 nan 8.190 nan 0.000 0.445 326 P HA -0.140 nan 4.420 nan 0.000 0.219 326 P C 1.479 178.843 177.300 0.108 0.000 1.150 326 P CA 1.467 64.668 63.100 0.167 0.000 0.814 326 P CB 0.169 32.010 31.700 0.235 0.000 0.787 327 E N 0.175 120.420 120.200 0.075 0.000 2.077 327 E HA -0.114 4.235 4.350 -0.002 0.000 0.193 327 E C 1.754 178.383 176.600 0.047 0.000 0.989 327 E CA 1.461 57.885 56.400 0.041 0.000 0.800 327 E CB -0.703 28.997 29.700 -0.001 0.000 0.746 327 E HN 0.008 nan 8.360 nan 0.000 0.452 328 V N -0.522 119.431 119.914 0.065 0.000 3.048 328 V HA 0.074 4.193 4.120 -0.002 0.000 0.241 328 V C 1.877 178.020 176.094 0.081 0.000 1.129 328 V CA 0.527 62.870 62.300 0.072 0.000 1.128 328 V CB 0.011 31.886 31.823 0.087 0.000 0.849 328 V HN 0.202 nan 8.190 nan 0.000 0.475 329 L N 0.241 121.531 121.223 0.112 0.000 2.567 329 L HA 0.257 4.596 4.340 -0.002 0.000 0.225 329 L C 0.395 177.313 176.870 0.079 0.000 1.119 329 L CA 0.097 55.005 54.840 0.114 0.000 0.871 329 L CB -0.253 41.929 42.059 0.205 0.000 1.036 329 L HN 0.394 nan 8.230 nan 0.000 0.459 330 N N 0.452 119.197 118.700 0.076 0.000 2.756 330 N HA -0.162 4.577 4.740 -0.002 0.000 0.248 330 N C -0.545 175.003 175.510 0.065 0.000 1.062 330 N CA 1.096 54.181 53.050 0.057 0.000 0.696 330 N CB -1.871 36.632 38.487 0.027 0.000 0.946 330 N HN 0.575 nan 8.380 nan 0.000 0.548 331 C N -3.365 115.990 119.300 0.091 0.000 3.288 331 C HA 0.752 5.211 4.460 -0.002 0.000 0.318 331 C C 0.225 175.279 174.990 0.106 0.000 1.356 331 C CA -1.668 57.403 59.018 0.089 0.000 1.359 331 C CB 1.571 29.369 27.740 0.096 0.000 1.688 331 C HN 0.381 nan 8.230 nan 0.000 0.467 332 K N 0.852 121.303 120.400 0.086 0.000 2.355 332 K HA 0.570 4.888 4.320 -0.002 0.000 0.270 332 K C -0.713 175.948 176.600 0.102 0.000 1.003 332 K CA -0.118 56.218 56.287 0.082 0.000 0.957 332 K CB 0.431 32.960 32.500 0.048 0.000 0.939 332 K HN 0.854 nan 8.250 nan 0.000 0.482 333 L N 3.026 124.316 121.223 0.112 0.000 2.307 333 L HA 0.407 4.745 4.340 -0.002 0.000 0.282 333 L C -0.981 175.940 176.870 0.085 0.000 1.051 333 L CA 0.221 55.145 54.840 0.139 0.000 0.804 333 L CB 1.361 43.568 42.059 0.248 0.000 1.197 333 L HN 0.803 nan 8.230 nan 0.000 0.431 334 Q N 3.690 123.554 119.800 0.106 0.000 2.321 334 Q HA 0.384 4.723 4.340 -0.002 0.000 0.270 334 Q C -1.471 174.604 176.000 0.124 0.000 1.032 334 Q CA -0.659 55.209 55.803 0.109 0.000 0.784 334 Q CB 1.557 30.371 28.738 0.127 0.000 1.264 334 Q HN 0.703 nan 8.270 nan 0.000 0.448 335 Q N 1.862 121.733 119.800 0.117 0.000 2.259 335 Q HA 0.477 4.816 4.340 -0.002 0.000 0.249 335 Q C -0.940 175.091 176.000 0.051 0.000 0.914 335 Q CA -0.496 55.359 55.803 0.088 0.000 0.904 335 Q CB 2.081 30.895 28.738 0.127 0.000 1.213 335 Q HN 0.410 nan 8.270 nan 0.000 0.428 336 V N 3.293 123.172 119.914 -0.058 0.000 2.577 336 V HA 0.412 4.531 4.120 -0.002 0.000 0.303 336 V C -1.160 174.805 176.094 -0.214 0.000 1.042 336 V CA -0.790 61.380 62.300 -0.217 0.000 0.872 336 V CB 1.351 32.966 31.823 -0.346 0.000 0.998 336 V HN 0.640 nan 8.190 nan 0.000 0.423 337 F N 3.999 123.762 119.950 -0.310 0.000 2.496 337 F HA 0.886 5.411 4.527 -0.004 0.000 0.341 337 F C 0.263 175.926 175.800 -0.229 0.000 1.134 337 F CA -0.243 57.613 58.000 -0.240 0.000 0.968 337 F CB 1.360 40.282 39.000 -0.129 0.000 1.205 337 F HN 0.638 nan 8.300 nan 0.000 0.436 338 G N 5.818 114.077 108.800 -0.901 0.000 2.949 338 G HA2 0.728 4.687 3.960 -0.002 0.000 0.285 338 G HA3 0.728 4.687 3.960 -0.002 0.000 0.285 338 G C -1.586 172.941 174.900 -0.621 0.000 1.395 338 G CA -1.123 43.571 45.100 -0.677 0.000 0.901 338 G HN 0.758 nan 8.290 nan 0.000 0.519 339 M N -1.477 117.932 119.600 -0.317 0.000 2.413 339 M HA 0.660 5.139 4.480 -0.002 0.000 0.287 339 M C 0.454 176.684 176.300 -0.116 0.000 1.186 339 M CA -0.869 54.319 55.300 -0.187 0.000 0.927 339 M CB 2.117 34.646 32.600 -0.118 0.000 1.715 339 M HN 0.769 nan 8.290 nan 0.000 0.478 340 A N 0.824 123.572 122.820 -0.120 0.000 2.076 340 A HA -0.088 4.231 4.320 -0.002 0.000 0.220 340 A C 1.528 178.979 177.584 -0.221 0.000 1.160 340 A CA 1.982 53.941 52.037 -0.129 0.000 0.653 340 A CB -0.703 18.198 19.000 -0.165 0.000 0.801 340 A HN 0.974 nan 8.150 nan 0.000 0.455 341 E N -1.289 118.690 120.200 -0.368 0.000 2.268 341 E HA 0.248 4.597 4.350 -0.002 0.000 0.195 341 E C 1.397 177.769 176.600 -0.381 0.000 0.995 341 E CA 1.042 56.951 56.400 -0.819 0.000 0.836 341 E CB 0.004 29.009 29.700 -1.159 0.000 0.763 341 E HN 0.654 nan 8.360 nan 0.000 0.491 342 G N -0.456 108.282 108.800 -0.104 0.000 2.010 342 G HA2 -0.129 3.829 3.960 -0.002 0.000 0.088 342 G HA3 -0.129 3.829 3.960 -0.002 0.000 0.088 342 G C -0.865 174.098 174.900 0.105 0.000 1.216 342 G CA -0.475 44.656 45.100 0.052 0.000 1.074 342 G HN 0.125 nan 8.290 nan 0.000 0.300 343 L N 2.223 123.423 121.223 -0.039 0.000 2.747 343 L HA 0.405 4.744 4.340 -0.002 0.000 0.286 343 L C -0.155 176.752 176.870 0.062 0.000 1.216 343 L CA 0.387 55.238 54.840 0.019 0.000 0.930 343 L CB 0.263 42.330 42.059 0.013 0.000 1.216 343 L HN 0.403 nan 8.230 nan 0.000 0.486 344 V N 5.785 125.796 119.914 0.162 0.000 2.588 344 V HA 0.520 4.638 4.120 -0.002 0.000 0.304 344 V C -0.232 175.776 176.094 -0.143 0.000 1.042 344 V CA -0.952 61.275 62.300 -0.122 0.000 0.877 344 V CB 1.938 33.630 31.823 -0.219 0.000 0.996 344 V HN 0.825 nan 8.190 nan 0.000 0.425 345 N N 2.999 121.551 118.700 -0.246 0.000 2.362 345 N HA 0.613 5.352 4.740 -0.002 0.000 0.298 345 N C -1.676 173.656 175.510 -0.298 0.000 1.048 345 N CA -0.359 52.622 53.050 -0.114 0.000 0.858 345 N CB 2.507 41.038 38.487 0.073 0.000 1.218 345 N HN 0.585 nan 8.380 nan 0.000 0.488 346 Y N -0.360 119.966 120.300 0.043 0.000 2.442 346 Y HA 0.196 4.745 4.550 -0.001 0.000 0.344 346 Y C 0.816 176.734 175.900 0.031 0.000 0.976 346 Y CA -1.002 57.115 58.100 0.030 0.000 1.040 346 Y CB 1.551 40.019 38.460 0.013 0.000 1.228 346 Y HN 0.398 nan 8.280 nan 0.000 0.451 347 T N 0.898 115.562 114.554 0.183 0.000 2.930 347 T HA 0.354 4.703 4.350 -0.002 0.000 0.306 347 T C 0.195 174.956 174.700 0.102 0.000 1.045 347 T CA -0.988 61.178 62.100 0.110 0.000 1.134 347 T CB 0.503 69.407 68.868 0.061 0.000 0.961 347 T HN 0.372 nan 8.240 nan 0.000 0.545 348 R N 2.150 122.684 120.500 0.057 0.000 2.560 348 R HA 0.341 4.680 4.340 -0.002 0.000 0.270 348 R C 1.614 177.916 176.300 0.004 0.000 1.074 348 R CA -1.110 55.006 56.100 0.026 0.000 1.140 348 R CB 0.125 30.438 30.300 0.020 0.000 1.073 348 R HN 0.744 nan 8.270 nan 0.000 0.527 349 L N 0.725 121.943 121.223 -0.009 0.000 2.275 349 L HA -0.143 4.196 4.340 -0.002 0.000 0.215 349 L C 1.035 177.895 176.870 -0.015 0.000 1.119 349 L CA 1.239 56.072 54.840 -0.012 0.000 0.790 349 L CB -0.341 41.709 42.059 -0.014 0.000 0.919 349 L HN 0.601 nan 8.230 nan 0.000 0.443 350 D N -2.552 117.841 120.400 -0.012 0.000 2.424 350 D HA 0.041 4.680 4.640 -0.002 0.000 0.220 350 D C 0.207 176.499 176.300 -0.013 0.000 1.150 350 D CA -0.362 53.631 54.000 -0.011 0.000 0.831 350 D CB -0.162 40.636 40.800 -0.003 0.000 0.981 350 D HN 0.024 nan 8.370 nan 0.000 0.500 351 D N 0.954 121.341 120.400 -0.020 0.000 2.361 351 D HA 0.087 4.726 4.640 -0.002 0.000 0.239 351 D C 0.686 176.957 176.300 -0.048 0.000 1.200 351 D CA 0.079 54.064 54.000 -0.026 0.000 0.915 351 D CB 1.116 41.900 40.800 -0.026 0.000 1.170 351 D HN 0.204 nan 8.370 nan 0.000 0.444 352 S N 0.376 116.051 115.700 -0.042 0.000 2.593 352 S HA 0.069 4.537 4.470 -0.002 0.000 0.269 352 S C 0.756 175.292 174.600 -0.108 0.000 1.334 352 S CA -0.629 57.543 58.200 -0.047 0.000 1.015 352 S CB 1.034 64.225 63.200 -0.015 0.000 0.912 352 S HN 0.239 nan 8.310 nan 0.000 0.541 353 D N 1.014 121.350 120.400 -0.106 0.000 2.133 353 D HA -0.148 4.491 4.640 -0.002 0.000 0.192 353 D C 1.775 177.994 176.300 -0.134 0.000 1.001 353 D CA 1.948 55.828 54.000 -0.201 0.000 0.844 353 D CB -0.321 40.525 40.800 0.077 0.000 0.944 353 D HN 0.820 nan 8.370 nan 0.000 0.447 354 E N 0.394 120.608 120.200 0.023 0.000 2.077 354 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 354 E C 2.048 178.666 176.600 0.030 0.000 0.989 354 E CA 1.182 57.626 56.400 0.074 0.000 0.800 354 E CB -0.059 29.677 29.700 0.060 0.000 0.746 354 E HN 0.351 nan 8.360 nan 0.000 0.452 355 Q N -0.390 119.399 119.800 -0.018 0.000 2.050 355 Q HA -0.124 4.215 4.340 -0.002 0.000 0.202 355 Q C 2.326 178.301 176.000 -0.043 0.000 0.980 355 Q CA 1.576 57.369 55.803 -0.017 0.000 0.840 355 Q CB -0.133 28.593 28.738 -0.019 0.000 0.898 355 Q HN 0.384 nan 8.270 nan 0.000 0.424 356 I N -0.464 120.010 120.570 -0.161 0.000 2.315 356 I HA -0.218 3.951 4.170 -0.002 0.000 0.248 356 I C 1.389 177.421 176.117 -0.142 0.000 1.117 356 I CA 0.956 62.116 61.300 -0.233 0.000 1.404 356 I CB -0.013 37.708 38.000 -0.464 0.000 1.071 356 I HN 0.129 nan 8.210 nan 0.000 0.419 357 F N 0.006 119.988 119.950 0.054 0.000 2.664 357 F HA -0.010 4.515 4.527 -0.003 0.000 0.296 357 F C 2.337 178.148 175.800 0.017 0.000 1.125 357 F CA 0.934 58.954 58.000 0.033 0.000 1.444 357 F CB -0.719 38.284 39.000 0.005 0.000 1.114 357 F HN 0.098 nan 8.300 nan 0.000 0.576 358 T N -4.130 110.528 114.554 0.172 0.000 3.043 358 T HA 0.234 4.583 4.350 -0.002 0.000 0.272 358 T C 0.538 175.277 174.700 0.066 0.000 0.990 358 T CA 0.415 62.576 62.100 0.102 0.000 0.897 358 T CB -0.390 68.526 68.868 0.079 0.000 1.111 358 T HN 0.103 nan 8.240 nan 0.000 0.529 359 T N -0.551 114.043 114.554 0.067 0.000 2.901 359 T HA 0.607 4.956 4.350 -0.002 0.000 0.293 359 T C -0.504 174.230 174.700 0.057 0.000 1.084 359 T CA -0.694 61.431 62.100 0.043 0.000 1.008 359 T CB 2.228 71.114 68.868 0.030 0.000 1.170 359 T HN -0.133 nan 8.240 nan 0.000 0.509 360 Q N 0.546 120.366 119.800 0.034 0.000 2.189 360 Q HA 0.548 4.886 4.340 -0.002 0.000 0.221 360 Q C 1.052 177.094 176.000 0.069 0.000 0.848 360 Q CA 0.663 56.498 55.803 0.054 0.000 1.007 360 Q CB 0.291 29.042 28.738 0.022 0.000 1.116 360 Q HN 1.314 nan 8.270 nan 0.000 0.481 361 G N 1.329 110.168 108.800 0.064 0.000 2.584 361 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.229 361 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.229 361 G C -0.654 174.296 174.900 0.084 0.000 1.320 361 G CA -0.330 44.817 45.100 0.079 0.000 0.891 361 G HN 0.439 nan 8.290 nan 0.000 0.573 362 R N -1.118 119.444 120.500 0.104 0.000 2.836 362 R HA 0.732 5.071 4.340 -0.002 0.000 0.269 362 R C -3.182 173.196 176.300 0.131 0.000 1.010 362 R CA -1.906 54.257 56.100 0.106 0.000 0.930 362 R CB 1.583 31.937 30.300 0.091 0.000 1.218 362 R HN 0.452 nan 8.270 nan 0.000 0.473 363 P HA 0.087 nan 4.420 nan 0.000 0.269 363 P C 0.594 178.002 177.300 0.181 0.000 1.215 363 P CA -0.173 63.022 63.100 0.158 0.000 0.780 363 P CB 0.525 32.315 31.700 0.151 0.000 0.898 364 I N -0.602 120.097 120.570 0.215 0.000 2.151 364 I HA -0.227 3.942 4.170 -0.002 0.000 0.243 364 I C 1.299 177.473 176.117 0.094 0.000 1.080 364 I CA 1.882 63.260 61.300 0.130 0.000 1.339 364 I CB -0.201 37.770 38.000 -0.048 0.000 1.039 364 I HN 0.330 nan 8.210 nan 0.000 0.409 365 S N -0.760 115.038 115.700 0.163 0.000 2.501 365 S HA 0.207 4.676 4.470 -0.002 0.000 0.301 365 S C 1.113 175.790 174.600 0.129 0.000 1.096 365 S CA -0.294 57.977 58.200 0.117 0.000 1.063 365 S CB 1.449 64.720 63.200 0.118 0.000 1.042 365 S HN 0.317 nan 8.310 nan 0.000 0.494 366 S N 2.492 118.279 115.700 0.146 0.000 2.469 366 S HA -0.054 4.415 4.470 -0.002 0.000 0.238 366 S C 0.565 175.283 174.600 0.197 0.000 0.998 366 S CA 0.968 59.270 58.200 0.170 0.000 0.957 366 S CB -0.203 63.110 63.200 0.187 0.000 0.764 366 S HN 0.767 nan 8.310 nan 0.000 0.514 367 D N 1.394 121.922 120.400 0.214 0.000 2.368 367 D HA 0.150 4.789 4.640 -0.002 0.000 0.218 367 D C -0.700 175.700 176.300 0.166 0.000 1.112 367 D CA -0.008 54.147 54.000 0.258 0.000 0.834 367 D CB 0.010 41.093 40.800 0.471 0.000 0.953 367 D HN 0.376 nan 8.370 nan 0.000 0.505 368 D N 2.089 122.561 120.400 0.120 0.000 2.358 368 D HA 0.067 4.706 4.640 -0.002 0.000 0.258 368 D C 0.298 176.667 176.300 0.115 0.000 1.223 368 D CA 0.554 54.605 54.000 0.085 0.000 0.886 368 D CB 0.909 41.769 40.800 0.099 0.000 1.120 368 D HN 0.153 nan 8.370 nan 0.000 0.482 369 E N 2.011 122.279 120.200 0.112 0.000 2.216 369 E HA 0.530 4.879 4.350 -0.002 0.000 0.279 369 E C -0.083 176.662 176.600 0.241 0.000 0.997 369 E CA -0.538 55.968 56.400 0.176 0.000 0.817 369 E CB 1.993 31.802 29.700 0.181 0.000 1.096 369 E HN 0.339 nan 8.360 nan 0.000 0.393 370 I N 2.710 123.417 120.570 0.228 0.000 2.499 370 I HA 0.265 4.434 4.170 -0.002 0.000 0.288 370 I C -0.595 175.575 176.117 0.088 0.000 1.048 370 I CA -0.688 60.711 61.300 0.165 0.000 1.062 370 I CB 1.618 39.681 38.000 0.105 0.000 1.238 370 I HN 0.252 nan 8.210 nan 0.000 0.426 371 K N 7.032 127.422 120.400 -0.018 0.000 2.221 371 K HA 0.668 4.987 4.320 -0.002 0.000 0.258 371 K C -1.023 175.525 176.600 -0.087 0.000 0.944 371 K CA -0.656 55.557 56.287 -0.122 0.000 0.823 371 K CB 2.603 34.908 32.500 -0.324 0.000 1.113 371 K HN 0.462 nan 8.250 nan 0.000 0.431 372 I N 3.742 124.282 120.570 -0.051 0.000 2.354 372 I HA 0.206 4.375 4.170 -0.002 0.000 0.286 372 I C -0.238 175.862 176.117 -0.029 0.000 1.007 372 I CA -1.030 60.248 61.300 -0.036 0.000 1.167 372 I CB 1.392 39.379 38.000 -0.022 0.000 1.320 372 I HN 0.303 nan 8.210 nan 0.000 0.458 373 V N 2.007 121.911 119.914 -0.018 0.000 2.960 373 V HA 0.671 4.790 4.120 -0.002 0.000 0.315 373 V C -0.533 175.522 176.094 -0.065 0.000 1.087 373 V CA -0.746 61.547 62.300 -0.012 0.000 0.982 373 V CB 1.941 33.807 31.823 0.073 0.000 1.039 373 V HN 0.700 nan 8.190 nan 0.000 0.437 374 D N 1.862 122.209 120.400 -0.089 0.000 2.478 374 D HA 0.447 5.086 4.640 -0.002 0.000 0.274 374 D C 1.230 177.376 176.300 -0.256 0.000 1.234 374 D CA 0.336 54.259 54.000 -0.128 0.000 1.069 374 D CB 0.405 41.156 40.800 -0.082 0.000 1.113 374 D HN 0.791 nan 8.370 nan 0.000 0.571 375 E N -1.276 118.791 120.200 -0.222 0.000 2.265 375 E HA -0.162 4.186 4.350 -0.002 0.000 0.196 375 E C 1.683 178.086 176.600 -0.327 0.000 0.996 375 E CA 1.412 57.640 56.400 -0.286 0.000 0.832 375 E CB -0.930 28.680 29.700 -0.151 0.000 0.756 375 E HN 0.586 nan 8.360 nan 0.000 0.491 376 Q N -1.712 117.974 119.800 -0.189 0.000 2.204 376 Q HA 0.365 4.704 4.340 -0.002 0.000 0.209 376 Q C -0.630 175.427 176.000 0.095 0.000 0.861 376 Q CA -0.274 55.513 55.803 -0.027 0.000 0.971 376 Q CB -0.230 28.517 28.738 0.014 0.000 1.095 376 Q HN 0.632 nan 8.270 nan 0.000 0.486 377 Y N -2.492 117.802 120.300 -0.010 0.000 4.177 377 Y HA -0.339 4.209 4.550 -0.004 0.000 0.227 377 Y C 0.684 176.588 175.900 0.007 0.000 1.154 377 Y CA 0.636 58.742 58.100 0.009 0.000 1.887 377 Y CB -2.448 36.002 38.460 -0.016 0.000 1.594 377 Y HN 0.318 nan 8.280 nan 0.000 0.668 378 R N 1.283 121.824 120.500 0.067 0.000 2.428 378 R HA 0.529 4.868 4.340 -0.002 0.000 0.294 378 R C 0.278 176.585 176.300 0.013 0.000 1.000 378 R CA -0.520 55.604 56.100 0.039 0.000 0.960 378 R CB 0.373 30.685 30.300 0.020 0.000 1.076 378 R HN 0.450 nan 8.270 nan 0.000 0.475 379 E N 1.688 121.891 120.200 0.005 0.000 2.415 379 E HA 0.126 4.475 4.350 -0.002 0.000 0.260 379 E C 0.684 177.278 176.600 -0.010 0.000 1.016 379 E CA 0.089 56.483 56.400 -0.010 0.000 0.924 379 E CB 0.782 30.472 29.700 -0.016 0.000 0.961 379 E HN 0.588 nan 8.360 nan 0.000 0.459 380 V N 1.948 121.852 119.914 -0.016 0.000 3.096 380 V HA 0.196 4.315 4.120 -0.002 0.000 0.306 380 V C -1.867 174.220 176.094 -0.010 0.000 1.088 380 V CA -1.616 60.674 62.300 -0.016 0.000 1.129 380 V CB -0.044 31.766 31.823 -0.022 0.000 1.014 380 V HN 0.527 nan 8.190 nan 0.000 0.486 381 P HA 0.141 nan 4.420 nan 0.000 0.269 381 P C -0.364 176.933 177.300 -0.004 0.000 1.215 381 P CA -0.025 63.072 63.100 -0.005 0.000 0.780 381 P CB 0.317 32.015 31.700 -0.005 0.000 0.898 382 E N 0.918 121.118 120.200 0.000 0.000 2.558 382 E HA 0.221 4.569 4.350 -0.002 0.000 0.255 382 E C 1.362 177.962 176.600 0.000 0.000 0.968 382 E CA 1.721 58.122 56.400 0.002 0.000 0.939 382 E CB -0.758 28.946 29.700 0.007 0.000 0.921 382 E HN 0.754 nan 8.360 nan 0.000 0.477 383 G N 3.546 112.346 108.800 -0.001 0.000 2.217 383 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.246 383 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.246 383 G C 0.018 174.913 174.900 -0.009 0.000 0.990 383 G CA 0.166 45.264 45.100 -0.003 0.000 0.627 383 G HN 0.522 nan 8.290 nan 0.000 0.522 384 E N 0.097 120.291 120.200 -0.011 0.000 2.318 384 E HA 0.562 4.911 4.350 -0.002 0.000 0.265 384 E C 0.768 177.355 176.600 -0.022 0.000 1.069 384 E CA -0.664 55.726 56.400 -0.016 0.000 0.893 384 E CB 1.070 30.761 29.700 -0.016 0.000 1.076 384 E HN 0.405 nan 8.360 nan 0.000 0.414 385 I N 0.940 121.494 120.570 -0.026 0.000 2.441 385 I HA 0.352 4.520 4.170 -0.002 0.000 0.287 385 I C 0.893 176.989 176.117 -0.035 0.000 1.049 385 I CA 0.367 61.647 61.300 -0.032 0.000 1.381 385 I CB 0.908 38.888 38.000 -0.034 0.000 1.409 385 I HN 0.420 nan 8.210 nan 0.000 0.523 386 G N 5.472 114.249 108.800 -0.038 0.000 2.663 386 G HA2 0.584 4.543 3.960 -0.002 0.000 0.299 386 G HA3 0.584 4.543 3.960 -0.002 0.000 0.299 386 G C -1.162 173.717 174.900 -0.035 0.000 1.372 386 G CA -1.006 44.070 45.100 -0.040 0.000 0.781 386 G HN 0.366 nan 8.290 nan 0.000 0.491 387 M N 0.753 120.336 119.600 -0.028 0.000 2.185 387 M HA 0.329 4.808 4.480 -0.002 0.000 0.357 387 M C -0.200 176.096 176.300 -0.008 0.000 1.260 387 M CA -0.507 54.793 55.300 0.001 0.000 1.124 387 M CB 1.478 34.102 32.600 0.040 0.000 1.600 387 M HN 0.381 nan 8.290 nan 0.000 0.467 388 L N 3.699 124.909 121.223 -0.022 0.000 2.367 388 L HA 0.601 4.940 4.340 -0.002 0.000 0.275 388 L C -0.471 176.280 176.870 -0.198 0.000 1.129 388 L CA 0.330 55.136 54.840 -0.057 0.000 0.839 388 L CB 0.484 42.551 42.059 0.014 0.000 1.133 388 L HN 0.795 nan 8.230 nan 0.000 0.453 389 A N 3.587 126.237 122.820 -0.284 0.000 2.371 389 A HA 0.792 5.111 4.320 -0.002 0.000 0.311 389 A C -0.504 177.048 177.584 -0.054 0.000 1.068 389 A CA -0.376 51.350 52.037 -0.518 0.000 0.744 389 A CB 1.681 20.017 19.000 -1.107 0.000 1.239 389 A HN 0.691 nan 8.150 nan 0.000 0.435 390 T N 0.604 115.209 114.554 0.085 0.000 2.868 390 T HA 0.756 5.104 4.350 -0.002 0.000 0.306 390 T C -1.231 173.513 174.700 0.072 0.000 1.224 390 T CA -0.608 61.602 62.100 0.184 0.000 1.012 390 T CB 1.084 70.019 68.868 0.113 0.000 1.221 390 T HN 1.236 nan 8.240 nan 0.000 0.499 391 R N 1.167 121.621 120.500 -0.076 0.000 2.663 391 R HA 0.834 5.173 4.340 -0.002 0.000 0.267 391 R C -0.606 175.683 176.300 -0.017 0.000 1.038 391 R CA -0.987 55.057 56.100 -0.093 0.000 0.886 391 R CB 1.261 31.368 30.300 -0.322 0.000 1.249 391 R HN 1.003 nan 8.270 nan 0.000 0.463 392 G N 0.477 109.329 108.800 0.086 0.000 2.340 392 G HA2 0.345 4.304 3.960 -0.002 0.000 0.299 392 G HA3 0.345 4.304 3.960 -0.002 0.000 0.299 392 G C -2.665 172.229 174.900 -0.010 0.000 1.291 392 G CA -0.850 44.267 45.100 0.028 0.000 0.841 392 G HN 0.335 nan 8.290 nan 0.000 0.500 393 P HA 0.037 nan 4.420 nan 0.000 0.234 393 P C 0.382 177.846 177.300 0.273 0.000 1.167 393 P CA 1.196 63.824 63.100 -0.786 0.000 0.763 393 P CB -0.225 30.815 31.700 -1.101 0.000 0.835 394 Y N -4.234 116.265 120.300 0.332 0.000 2.717 394 Y HA 0.496 5.045 4.550 -0.002 0.000 0.250 394 Y C -0.116 176.061 175.900 0.463 0.000 1.149 394 Y CA -0.821 57.542 58.100 0.439 0.000 1.211 394 Y CB -0.515 38.128 38.460 0.305 0.000 1.289 394 Y HN -0.374 nan 8.280 nan 0.000 0.552 395 T N 4.424 119.090 114.554 0.186 0.000 2.799 395 T HA 0.342 4.691 4.350 -0.002 0.000 0.286 395 T C -0.175 174.739 174.700 0.357 0.000 0.973 395 T CA -0.663 61.556 62.100 0.198 0.000 1.035 395 T CB 0.352 69.253 68.868 0.056 0.000 0.932 395 T HN 0.382 nan 8.240 nan 0.000 0.469 396 F N 0.571 120.493 119.950 -0.046 0.000 2.485 396 F HA 0.329 4.854 4.527 -0.003 0.000 0.327 396 F C 0.771 176.403 175.800 -0.281 0.000 1.203 396 F CA -0.854 57.015 58.000 -0.220 0.000 1.295 396 F CB 0.260 39.142 39.000 -0.198 0.000 1.191 396 F HN 0.434 nan 8.300 nan 0.000 0.588 397 C N 1.702 120.522 119.300 -0.800 0.000 3.183 397 C HA 0.671 5.130 4.460 -0.002 0.000 0.285 397 C C 0.613 174.723 174.990 -1.468 0.000 1.313 397 C CA 0.116 58.515 59.018 -1.032 0.000 1.711 397 C CB -0.847 26.379 27.740 -0.857 0.000 2.135 397 C HN 1.120 nan 8.230 nan 0.000 0.651 398 G N -0.689 107.316 108.800 -1.324 0.000 2.386 398 G HA2 0.373 4.332 3.960 -0.002 0.000 0.302 398 G HA3 0.373 4.332 3.960 -0.002 0.000 0.302 398 G C -1.325 173.458 174.900 -0.194 0.000 1.629 398 G CA -0.683 43.894 45.100 -0.871 0.000 0.917 398 G HN 0.105 nan 8.290 nan 0.000 0.676 399 Y N 0.054 120.547 120.300 0.322 0.000 2.550 399 Y HA 0.295 4.845 4.550 0.001 0.000 0.343 399 Y C 0.960 177.033 175.900 0.289 0.000 1.245 399 Y CA 0.263 58.621 58.100 0.430 0.000 1.462 399 Y CB 0.491 39.194 38.460 0.405 0.000 1.340 399 Y HN 0.605 nan 8.280 nan 0.000 0.604 400 Y N 2.792 123.288 120.300 0.326 0.000 2.632 400 Y HA -0.039 4.509 4.550 -0.003 0.000 0.329 400 Y C 0.541 176.517 175.900 0.127 0.000 1.174 400 Y CA -0.550 57.671 58.100 0.202 0.000 1.469 400 Y CB -0.075 38.445 38.460 0.101 0.000 1.242 400 Y HN 0.688 nan 8.280 nan 0.000 0.540 401 Q N 3.130 122.695 119.800 -0.392 0.000 2.435 401 Q HA -0.224 4.114 4.340 -0.002 0.000 0.312 401 Q C -0.523 175.415 176.000 -0.103 0.000 1.333 401 Q CA 1.214 56.805 55.803 -0.353 0.000 0.883 401 Q CB -1.660 26.747 28.738 -0.552 0.000 1.170 401 Q HN 0.630 nan 8.270 nan 0.000 0.443 402 S N -0.515 115.195 115.700 0.017 0.000 2.399 402 S HA 0.179 4.647 4.470 -0.002 0.000 0.198 402 S C -1.630 173.043 174.600 0.122 0.000 1.294 402 S CA -0.708 57.553 58.200 0.102 0.000 1.237 402 S CB 0.932 64.263 63.200 0.217 0.000 1.286 402 S HN 0.223 nan 8.310 nan 0.000 0.404 403 P HA -0.067 nan 4.420 nan 0.000 0.218 403 P C 1.416 178.751 177.300 0.058 0.000 1.149 403 P CA 1.371 64.487 63.100 0.028 0.000 0.817 403 P CB 0.221 31.915 31.700 -0.010 0.000 0.785 404 E N 0.114 120.360 120.200 0.077 0.000 2.028 404 E HA -0.242 4.107 4.350 -0.002 0.000 0.190 404 E C 2.021 178.702 176.600 0.135 0.000 0.984 404 E CA 1.580 58.031 56.400 0.084 0.000 0.800 404 E CB -1.892 27.851 29.700 0.072 0.000 0.758 404 E HN 0.374 nan 8.360 nan 0.000 0.448 405 H N 1.306 120.436 119.070 0.100 0.000 2.353 405 H HA -0.078 4.476 4.556 -0.003 0.000 0.300 405 H C 2.086 177.568 175.328 0.256 0.000 1.090 405 H CA 2.000 58.141 56.048 0.154 0.000 1.327 405 H CB -0.016 29.829 29.762 0.140 0.000 1.383 405 H HN 0.335 nan 8.280 nan 0.000 0.508 406 N N -0.104 118.760 118.700 0.275 0.000 2.094 406 N HA -0.179 4.559 4.740 -0.002 0.000 0.191 406 N C 2.134 177.778 175.510 0.222 0.000 1.023 406 N CA 1.586 54.811 53.050 0.292 0.000 0.857 406 N CB -0.643 37.911 38.487 0.112 0.000 1.013 406 N HN 0.587 nan 8.380 nan 0.000 0.426 407 S N -0.316 115.442 115.700 0.097 0.000 2.419 407 S HA -0.136 4.333 4.470 -0.002 0.000 0.233 407 S C 2.070 176.686 174.600 0.028 0.000 1.016 407 S CA 1.530 59.763 58.200 0.054 0.000 0.974 407 S CB -0.592 62.618 63.200 0.018 0.000 0.786 407 S HN 0.491 nan 8.310 nan 0.000 0.492 408 Q N 0.861 120.657 119.800 -0.006 0.000 2.269 408 Q HA 0.324 4.663 4.340 -0.002 0.000 0.201 408 Q C 2.275 178.217 176.000 -0.097 0.000 0.946 408 Q CA 1.175 56.936 55.803 -0.070 0.000 0.877 408 Q CB -0.959 27.734 28.738 -0.075 0.000 0.963 408 Q HN 1.178 nan 8.270 nan 0.000 0.472 409 V N -4.605 115.285 119.914 -0.040 0.000 3.578 409 V HA 0.515 4.633 4.120 -0.002 0.000 0.290 409 V C 0.192 176.265 176.094 -0.036 0.000 1.376 409 V CA -0.384 61.903 62.300 -0.023 0.000 1.083 409 V CB -0.361 31.503 31.823 0.068 0.000 0.911 409 V HN 0.307 nan 8.190 nan 0.000 0.433 410 F N 2.532 122.550 119.950 0.114 0.000 2.508 410 F HA 0.696 5.222 4.527 -0.002 0.000 0.325 410 F C 0.308 176.162 175.800 0.091 0.000 1.090 410 F CA -1.142 56.956 58.000 0.163 0.000 0.945 410 F CB 1.505 40.529 39.000 0.040 0.000 1.156 410 F HN 0.198 nan 8.300 nan 0.000 0.463 411 D N 0.563 121.189 120.400 0.377 0.000 2.506 411 D HA 0.142 4.780 4.640 -0.002 0.000 0.272 411 D C 0.690 177.104 176.300 0.191 0.000 1.214 411 D CA -0.392 53.730 54.000 0.203 0.000 1.067 411 D CB 0.512 41.452 40.800 0.233 0.000 1.117 411 D HN 0.444 nan 8.370 nan 0.000 0.578 412 E N -0.608 119.658 120.200 0.110 0.000 2.268 412 E HA -0.108 4.240 4.350 -0.002 0.000 0.195 412 E C 0.331 176.998 176.600 0.111 0.000 0.995 412 E CA 0.839 57.286 56.400 0.079 0.000 0.836 412 E CB -0.125 29.599 29.700 0.040 0.000 0.763 412 E HN 0.484 nan 8.360 nan 0.000 0.491 413 D N 0.510 121.026 120.400 0.193 0.000 2.325 413 D HA 0.033 4.672 4.640 -0.002 0.000 0.234 413 D C -0.215 176.208 176.300 0.207 0.000 1.122 413 D CA -0.042 54.093 54.000 0.225 0.000 0.850 413 D CB -0.314 40.699 40.800 0.356 0.000 0.921 413 D HN 0.157 nan 8.370 nan 0.000 0.513 414 N N -0.579 118.248 118.700 0.212 0.000 2.741 414 N HA -0.246 4.492 4.740 -0.002 0.000 0.250 414 N C -0.763 174.921 175.510 0.290 0.000 1.115 414 N CA 0.234 53.412 53.050 0.214 0.000 0.724 414 N CB -1.617 36.877 38.487 0.011 0.000 1.090 414 N HN 0.332 nan 8.380 nan 0.000 0.558 415 Y N 0.231 120.675 120.300 0.240 0.000 2.359 415 Y HA 0.202 4.751 4.550 -0.003 0.000 0.330 415 Y C 0.519 176.450 175.900 0.050 0.000 1.143 415 Y CA -0.182 57.984 58.100 0.109 0.000 1.318 415 Y CB 0.386 38.822 38.460 -0.038 0.000 1.234 415 Y HN 0.130 nan 8.280 nan 0.000 0.522 416 Y N 4.018 124.237 120.300 -0.135 0.000 2.313 416 Y HA 0.321 4.869 4.550 -0.003 0.000 0.332 416 Y C -1.508 174.234 175.900 -0.264 0.000 1.071 416 Y CA -1.608 56.206 58.100 -0.476 0.000 1.169 416 Y CB 0.188 38.404 38.460 -0.408 0.000 1.192 416 Y HN 0.495 nan 8.280 nan 0.000 0.487 417 Y N 4.752 124.564 120.300 -0.813 0.000 2.434 417 Y HA 0.169 4.718 4.550 -0.002 0.000 0.341 417 Y C 1.402 176.761 175.900 -0.901 0.000 0.965 417 Y CA 0.011 57.760 58.100 -0.585 0.000 1.205 417 Y CB 1.219 39.539 38.460 -0.233 0.000 1.121 417 Y HN 0.770 nan 8.280 nan 0.000 0.507 418 S N 0.979 116.287 115.700 -0.652 0.000 2.496 418 S HA 0.120 4.589 4.470 -0.002 0.000 0.224 418 S C 1.782 176.357 174.600 -0.041 0.000 0.996 418 S CA 0.505 58.463 58.200 -0.403 0.000 0.927 418 S CB -0.067 63.091 63.200 -0.070 0.000 0.774 418 S HN 1.139 nan 8.310 nan 0.000 0.524 419 G N 0.995 109.790 108.800 -0.008 0.000 2.176 419 G HA2 -0.195 3.764 3.960 -0.002 0.000 0.253 419 G HA3 -0.195 3.764 3.960 -0.002 0.000 0.253 419 G C -0.417 174.521 174.900 0.063 0.000 0.979 419 G CA 0.158 45.292 45.100 0.056 0.000 0.641 419 G HN 0.573 nan 8.290 nan 0.000 0.530 420 D N 0.588 121.033 120.400 0.074 0.000 2.304 420 D HA 0.467 5.106 4.640 -0.002 0.000 0.250 420 D C 0.720 177.024 176.300 0.006 0.000 1.107 420 D CA -0.003 54.041 54.000 0.072 0.000 0.885 420 D CB 1.357 42.264 40.800 0.180 0.000 1.192 420 D HN 0.242 nan 8.370 nan 0.000 0.436 421 L N 2.246 123.451 121.223 -0.031 0.000 2.275 421 L HA 0.427 4.766 4.340 -0.002 0.000 0.288 421 L C 0.268 177.083 176.870 -0.091 0.000 1.046 421 L CA -0.729 54.081 54.840 -0.049 0.000 0.805 421 L CB 1.273 43.308 42.059 -0.041 0.000 1.193 421 L HN 0.162 nan 8.230 nan 0.000 0.426 422 V N 1.373 121.240 119.914 -0.079 0.000 3.159 422 V HA 0.724 4.843 4.120 -0.002 0.000 0.308 422 V C -1.218 174.840 176.094 -0.061 0.000 1.190 422 V CA -0.706 61.536 62.300 -0.097 0.000 1.037 422 V CB 2.042 33.804 31.823 -0.102 0.000 1.060 422 V HN 0.875 nan 8.190 nan 0.000 0.437 423 Q N 1.066 120.832 119.800 -0.056 0.000 2.345 423 Q HA 0.612 4.951 4.340 -0.002 0.000 0.275 423 Q C -1.204 174.782 176.000 -0.023 0.000 1.063 423 Q CA -0.922 54.861 55.803 -0.033 0.000 0.819 423 Q CB 2.980 31.700 28.738 -0.030 0.000 1.356 423 Q HN 0.805 nan 8.270 nan 0.000 0.418 424 R N 1.487 121.982 120.500 -0.009 0.000 2.265 424 R HA 0.282 4.621 4.340 -0.002 0.000 0.314 424 R C -0.283 176.020 176.300 0.004 0.000 1.053 424 R CA 0.123 56.225 56.100 0.003 0.000 0.931 424 R CB 1.088 31.396 30.300 0.013 0.000 1.024 424 R HN 0.865 nan 8.270 nan 0.000 0.457 425 T N 1.274 115.833 114.554 0.008 0.000 2.882 425 T HA 0.219 4.568 4.350 -0.002 0.000 0.287 425 T C -1.454 173.254 174.700 0.014 0.000 1.014 425 T CA -1.539 60.566 62.100 0.010 0.000 1.049 425 T CB 1.211 70.087 68.868 0.012 0.000 1.001 425 T HN 0.418 nan 8.240 nan 0.000 0.525 426 P HA -0.136 nan 4.420 nan 0.000 0.219 426 P C 0.870 178.182 177.300 0.019 0.000 1.146 426 P CA 1.484 64.593 63.100 0.015 0.000 0.808 426 P CB -0.236 31.473 31.700 0.014 0.000 0.779 427 D N -1.550 118.862 120.400 0.020 0.000 2.348 427 D HA 0.046 4.684 4.640 -0.002 0.000 0.216 427 D C 1.500 177.817 176.300 0.027 0.000 0.970 427 D CA 1.125 55.138 54.000 0.022 0.000 0.889 427 D CB -0.665 40.147 40.800 0.020 0.000 0.912 427 D HN 0.263 nan 8.370 nan 0.000 0.524 428 G N -0.798 108.020 108.800 0.029 0.000 2.201 428 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.212 428 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.212 428 G C 0.053 174.977 174.900 0.041 0.000 0.994 428 G CA -0.153 44.968 45.100 0.036 0.000 0.644 428 G HN 0.321 nan 8.290 nan 0.000 0.508 429 N N 0.015 118.736 118.700 0.035 0.000 2.434 429 N HA 0.693 5.432 4.740 -0.002 0.000 0.266 429 N C 0.297 175.824 175.510 0.028 0.000 1.223 429 N CA -0.243 52.830 53.050 0.038 0.000 0.972 429 N CB 0.724 39.232 38.487 0.035 0.000 1.207 429 N HN 0.289 nan 8.380 nan 0.000 0.525 430 L N 0.629 121.868 121.223 0.027 0.000 2.322 430 L HA 0.486 4.824 4.340 -0.002 0.000 0.279 430 L C 0.558 177.407 176.870 -0.035 0.000 1.036 430 L CA -0.651 54.188 54.840 -0.002 0.000 0.807 430 L CB 1.357 43.422 42.059 0.010 0.000 1.226 430 L HN 0.292 nan 8.230 nan 0.000 0.433 431 R N 2.044 122.507 120.500 -0.062 0.000 2.343 431 R HA 0.498 4.837 4.340 -0.002 0.000 0.320 431 R C -1.346 174.857 176.300 -0.162 0.000 0.956 431 R CA -0.600 55.448 56.100 -0.086 0.000 0.836 431 R CB 1.539 31.810 30.300 -0.048 0.000 1.151 431 R HN 0.401 nan 8.270 nan 0.000 0.450 432 V N 5.767 125.528 119.914 -0.255 0.000 2.455 432 V HA 0.085 4.204 4.120 -0.002 0.000 0.273 432 V C 0.743 176.717 176.094 -0.200 0.000 1.045 432 V CA -0.088 61.989 62.300 -0.371 0.000 0.976 432 V CB 1.420 32.811 31.823 -0.721 0.000 0.993 432 V HN 0.734 nan 8.190 nan 0.000 0.475 433 V N 3.729 123.552 119.914 -0.152 0.000 3.570 433 V HA 0.571 4.690 4.120 -0.002 0.000 0.257 433 V C 0.980 177.036 176.094 -0.064 0.000 1.272 433 V CA 1.335 63.584 62.300 -0.086 0.000 1.079 433 V CB 0.529 32.312 31.823 -0.068 0.000 0.829 433 V HN 1.060 nan 8.190 nan 0.000 0.454 434 G N -0.350 108.408 108.800 -0.071 0.000 2.356 434 G HA2 0.468 4.427 3.960 -0.002 0.000 0.281 434 G HA3 0.468 4.427 3.960 -0.002 0.000 0.281 434 G C -1.465 173.424 174.900 -0.019 0.000 1.246 434 G CA -0.684 44.395 45.100 -0.035 0.000 0.889 434 G HN 0.051 nan 8.290 nan 0.000 0.486 435 R N -0.709 119.794 120.500 0.005 0.000 2.626 435 R HA 0.612 4.951 4.340 -0.002 0.000 0.274 435 R C -1.398 174.917 176.300 0.024 0.000 1.031 435 R CA -0.815 55.302 56.100 0.028 0.000 0.898 435 R CB 1.692 32.023 30.300 0.052 0.000 1.222 435 R HN 0.383 nan 8.270 nan 0.000 0.455 436 I N 3.220 123.808 120.570 0.031 0.000 2.354 436 I HA 0.305 4.474 4.170 -0.002 0.000 0.292 436 I C 0.939 177.082 176.117 0.044 0.000 0.989 436 I CA -0.353 60.963 61.300 0.027 0.000 1.188 436 I CB 0.976 38.986 38.000 0.016 0.000 1.342 436 I HN 0.758 nan 8.210 nan 0.000 0.457 437 K N 0.000 120.424 120.400 0.040 0.000 2.780 437 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 437 K CA 0.000 56.317 56.287 0.050 0.000 0.838 437 K CB 0.000 32.524 32.500 0.040 0.000 1.064 437 K HN 0.000 nan 8.250 nan 0.000 0.543