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 3fz8_1_F DATA FIRST_RESID 12 DATA SEQUENCE ELLDSRFGAK SISTIAESKR FPLHEMRDDV AFQIINDELY LDGNARQNLA DATA SEQUENCE TFCQTWDDEN VHKLMDLSIN KNWIDKEEYP QSAAIDLRCV NMVADLWHAP DATA SEQUENCE APKNGQAVGT NTIGSSEACM LGGMAMKWRW RKRMEAAGKP TDKPNLVCGP DATA SEQUENCE VQICWHKFAR YWDVELREIP MRPGQLFMDP KRMIEACDEN TIGVVPTFGV DATA SEQUENCE TYTGNYEFPQ PLHDALDKFQ ADTGIDIDMH IDAASGGFLA PFVAPDIVWD DATA SEQUENCE FRLPRVKSIS ASGHKFGLAP LGCGWVIWRD EEALPQELVF NVDYLGGQIG DATA SEQUENCE TFAINFSRPA GQVIAQYYEF LRLGREGYTK VQNASYQVAA YLADEIAKLG DATA SEQUENCE PYEFICTGRP DEGIPAVCFK LKDGEDPGYT LYDLSERLRL RGWQVPAFTL DATA SEQUENCE GGEATDIVVM RIMCRRGFEM DFAELLLEDY KASLKYLSDH PKLQGIAQQN DATA SEQUENCE SFKHT 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.599 176.600 -0.002 0.000 1.382 12 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 12 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 13 L N 2.001 123.224 121.223 -0.001 0.000 2.461 13 L HA 0.365 4.695 4.340 -0.017 0.000 0.272 13 L C 0.289 177.162 176.870 0.005 0.000 1.197 13 L CA 0.095 54.935 54.840 -0.000 0.000 0.836 13 L CB 0.237 42.296 42.059 -0.001 0.000 1.105 13 L HN 0.170 nan 8.230 nan 0.000 0.477 14 L N 1.626 122.851 121.223 0.003 0.000 2.303 14 L HA 0.502 4.832 4.340 -0.017 0.000 0.266 14 L C -0.165 176.708 176.870 0.005 0.000 1.011 14 L CA -0.678 54.168 54.840 0.011 0.000 0.818 14 L CB 1.963 44.025 42.059 0.004 0.000 1.326 14 L HN 0.540 nan 8.230 nan 0.000 0.435 15 D N -0.373 120.040 120.400 0.021 0.000 2.163 15 D HA 0.164 4.794 4.640 -0.017 0.000 0.248 15 D C 0.487 176.732 176.300 -0.091 0.000 1.035 15 D CA -0.144 53.837 54.000 -0.031 0.000 0.872 15 D CB 2.103 42.924 40.800 0.035 0.000 1.183 15 D HN 0.598 nan 8.370 nan 0.000 0.445 16 S N 3.001 118.608 115.700 -0.154 0.000 2.558 16 S HA 0.043 4.503 4.470 -0.017 0.000 0.217 16 S C 1.455 175.927 174.600 -0.213 0.000 0.975 16 S CA 0.009 58.123 58.200 -0.142 0.000 0.912 16 S CB 0.225 63.355 63.200 -0.117 0.000 0.776 16 S HN 0.449 nan 8.310 nan 0.000 0.526 17 R N -0.193 120.057 120.500 -0.417 0.000 2.100 17 R HA 0.219 4.549 4.340 -0.017 0.000 0.220 17 R C 0.908 176.952 176.300 -0.427 0.000 1.091 17 R CA 1.282 57.028 56.100 -0.589 0.000 0.986 17 R CB -0.220 29.402 30.300 -1.131 0.000 0.888 17 R HN 0.480 nan 8.270 nan 0.000 0.444 18 F N -0.722 119.218 119.950 -0.017 0.000 2.717 18 F HA 0.357 4.872 4.527 -0.020 0.000 0.297 18 F C 1.239 177.033 175.800 -0.010 0.000 1.113 18 F CA -0.139 57.855 58.000 -0.010 0.000 1.319 18 F CB -0.160 38.834 39.000 -0.009 0.000 1.097 18 F HN 0.085 nan 8.300 nan 0.000 0.595 19 G N 1.434 110.291 108.800 0.094 0.000 2.372 19 G HA2 0.078 4.028 3.960 -0.017 0.000 0.297 19 G HA3 0.078 4.028 3.960 -0.017 0.000 0.297 19 G C 0.032 174.980 174.900 0.080 0.000 1.005 19 G CA 0.330 45.465 45.100 0.058 0.000 1.173 19 G HN 0.804 nan 8.290 nan 0.000 0.511 20 A N -0.454 122.428 122.820 0.104 0.000 2.581 20 A HA 0.842 5.152 4.320 -0.017 0.000 0.290 20 A C 0.125 177.753 177.584 0.074 0.000 1.119 20 A CA -0.019 52.068 52.037 0.084 0.000 0.670 20 A CB 0.774 19.831 19.000 0.094 0.000 1.280 20 A HN 0.903 nan 8.150 nan 0.000 0.425 21 K N 0.710 121.136 120.400 0.043 0.000 2.484 21 K HA 0.206 4.515 4.320 -0.017 0.000 0.280 21 K C 0.405 177.033 176.600 0.048 0.000 1.013 21 K CA 0.561 56.865 56.287 0.029 0.000 1.029 21 K CB 0.286 32.789 32.500 0.005 0.000 0.902 21 K HN 0.749 nan 8.250 nan 0.000 0.481 22 S N 4.227 119.952 115.700 0.042 0.000 2.533 22 S HA 0.178 4.638 4.470 -0.017 0.000 0.282 22 S C -0.194 174.431 174.600 0.042 0.000 1.304 22 S CA -0.604 57.629 58.200 0.054 0.000 1.063 22 S CB 0.063 63.281 63.200 0.030 0.000 0.881 22 S HN 0.447 nan 8.310 nan 0.000 0.493 23 I N 4.467 125.074 120.570 0.062 0.000 2.362 23 I HA 0.296 4.456 4.170 -0.017 0.000 0.289 23 I C 0.159 176.300 176.117 0.040 0.000 0.994 23 I CA 0.003 61.326 61.300 0.038 0.000 1.158 23 I CB 1.848 39.862 38.000 0.023 0.000 1.315 23 I HN 0.571 nan 8.210 nan 0.000 0.451 24 S N 3.069 118.781 115.700 0.021 0.000 2.442 24 S HA 0.295 4.755 4.470 -0.017 0.000 0.297 24 S C 1.195 175.797 174.600 0.003 0.000 1.131 24 S CA -0.259 57.948 58.200 0.013 0.000 1.092 24 S CB 0.775 63.979 63.200 0.006 0.000 0.998 24 S HN 0.791 nan 8.310 nan 0.000 0.478 25 T N 3.352 117.906 114.554 -0.000 0.000 3.014 25 T HA 0.097 4.436 4.350 -0.017 0.000 0.263 25 T C 1.752 176.443 174.700 -0.016 0.000 1.078 25 T CA 0.471 62.564 62.100 -0.012 0.000 1.135 25 T CB -0.324 68.536 68.868 -0.014 0.000 0.895 25 T HN 0.639 nan 8.240 nan 0.000 0.480 26 I N 1.799 122.362 120.570 -0.012 0.000 2.235 26 I HA 0.028 4.187 4.170 -0.017 0.000 0.241 26 I C 3.240 179.352 176.117 -0.009 0.000 1.085 26 I CA 0.868 62.161 61.300 -0.012 0.000 1.378 26 I CB -0.984 37.010 38.000 -0.011 0.000 1.076 26 I HN 0.302 nan 8.210 nan 0.000 0.415 27 A N 0.561 123.378 122.820 -0.005 0.000 1.882 27 A HA -0.275 4.035 4.320 -0.017 0.000 0.220 27 A C 1.476 179.060 177.584 -0.001 0.000 1.253 27 A CA 2.102 54.138 52.037 -0.002 0.000 0.664 27 A CB -0.580 18.421 19.000 0.002 0.000 0.838 27 A HN 0.393 nan 8.150 nan 0.000 0.460 28 E N -0.676 119.521 120.200 -0.004 0.000 2.731 28 E HA 0.393 4.733 4.350 -0.017 0.000 0.220 28 E C 0.263 176.849 176.600 -0.023 0.000 1.087 28 E CA 0.502 56.899 56.400 -0.005 0.000 1.020 28 E CB 0.270 29.974 29.700 0.006 0.000 1.339 28 E HN 0.433 nan 8.360 nan 0.000 0.444 29 S N 0.815 116.503 115.700 -0.020 0.000 2.780 29 S HA 0.230 4.690 4.470 -0.017 0.000 0.248 29 S C 1.273 175.865 174.600 -0.014 0.000 1.036 29 S CA -0.427 57.755 58.200 -0.029 0.000 1.061 29 S CB 0.327 63.511 63.200 -0.027 0.000 1.037 29 S HN 0.035 nan 8.310 nan 0.000 0.584 30 K N 1.485 121.884 120.400 -0.002 0.000 2.211 30 K HA 0.311 4.621 4.320 -0.017 0.000 0.201 30 K C 0.465 177.079 176.600 0.024 0.000 1.052 30 K CA 0.680 56.972 56.287 0.009 0.000 0.973 30 K CB 0.260 32.766 32.500 0.010 0.000 0.766 30 K HN 0.549 nan 8.250 nan 0.000 0.466 31 R N -1.896 118.622 120.500 0.030 0.000 2.930 31 R HA 0.371 4.700 4.340 -0.017 0.000 0.257 31 R C -0.903 175.447 176.300 0.084 0.000 1.107 31 R CA -0.834 55.307 56.100 0.067 0.000 0.999 31 R CB -0.292 30.048 30.300 0.067 0.000 1.209 31 R HN -0.180 nan 8.270 nan 0.000 0.486 32 F N 1.844 121.788 119.950 -0.010 0.000 2.538 32 F HA 0.280 4.796 4.527 -0.017 0.000 0.371 32 F C -1.601 174.190 175.800 -0.014 0.000 1.087 32 F CA -1.219 56.774 58.000 -0.012 0.000 1.250 32 F CB 0.475 39.465 39.000 -0.017 0.000 1.110 32 F HN 0.358 nan 8.300 nan 0.000 0.570 33 P HA 0.063 nan 4.420 nan 0.000 0.269 33 P C 0.217 177.542 177.300 0.041 0.000 1.209 33 P CA 0.121 63.184 63.100 -0.061 0.000 0.776 33 P CB 0.682 32.290 31.700 -0.153 0.000 0.876 34 L N 0.453 121.669 121.223 -0.012 0.000 2.357 34 L HA 0.121 4.451 4.340 -0.017 0.000 0.211 34 L C 0.996 177.681 176.870 -0.308 0.000 1.075 34 L CA 0.592 55.325 54.840 -0.178 0.000 0.830 34 L CB -0.362 41.487 42.059 -0.351 0.000 0.996 34 L HN 0.436 nan 8.230 nan 0.000 0.467 35 H N 0.344 119.431 119.070 0.028 0.000 2.621 35 H HA 0.380 4.926 4.556 -0.017 0.000 0.360 35 H C -0.505 174.827 175.328 0.006 0.000 1.163 35 H CA -0.754 55.304 56.048 0.016 0.000 1.194 35 H CB 1.322 31.087 29.762 0.005 0.000 1.649 35 H HN 0.075 nan 8.280 nan 0.000 0.532 36 E N 1.249 121.528 120.200 0.132 0.000 2.392 36 E HA 0.235 4.575 4.350 -0.017 0.000 0.256 36 E C -0.156 176.471 176.600 0.046 0.000 1.145 36 E CA -0.125 56.316 56.400 0.067 0.000 0.929 36 E CB 1.367 31.096 29.700 0.049 0.000 0.998 36 E HN 0.325 nan 8.360 nan 0.000 0.442 37 M N 0.391 119.998 119.600 0.011 0.000 2.619 37 M HA 0.341 4.811 4.480 -0.017 0.000 0.297 37 M C -0.852 175.431 176.300 -0.028 0.000 1.229 37 M CA -0.672 54.617 55.300 -0.019 0.000 0.860 37 M CB 2.030 34.612 32.600 -0.029 0.000 1.741 37 M HN 0.308 nan 8.290 nan 0.000 0.462 38 R N 1.230 121.696 120.500 -0.056 0.000 2.543 38 R HA 0.049 4.379 4.340 -0.017 0.000 0.277 38 R C 0.163 176.434 176.300 -0.048 0.000 1.074 38 R CA -0.249 55.818 56.100 -0.056 0.000 1.076 38 R CB 0.483 30.735 30.300 -0.082 0.000 0.993 38 R HN 0.673 nan 8.270 nan 0.000 0.459 39 D N 1.573 121.958 120.400 -0.025 0.000 2.123 39 D HA -0.157 4.472 4.640 -0.017 0.000 0.196 39 D C 0.748 177.064 176.300 0.027 0.000 0.992 39 D CA 1.578 55.576 54.000 -0.003 0.000 0.833 39 D CB 0.133 40.927 40.800 -0.010 0.000 0.954 39 D HN 0.502 nan 8.370 nan 0.000 0.455 40 D N -0.300 120.108 120.400 0.013 0.000 2.323 40 D HA -0.030 4.599 4.640 -0.017 0.000 0.209 40 D C 2.190 178.509 176.300 0.032 0.000 0.973 40 D CA 0.071 54.118 54.000 0.078 0.000 0.874 40 D CB 0.193 41.027 40.800 0.056 0.000 0.930 40 D HN 0.079 nan 8.370 nan 0.000 0.521 41 V N 1.445 121.282 119.914 -0.128 0.000 2.283 41 V HA -0.187 3.923 4.120 -0.017 0.000 0.243 41 V C 2.578 178.596 176.094 -0.127 0.000 1.039 41 V CA 1.660 63.754 62.300 -0.343 0.000 1.016 41 V CB -0.728 30.771 31.823 -0.541 0.000 0.650 41 V HN 0.167 nan 8.190 nan 0.000 0.449 42 A N -0.042 122.749 122.820 -0.048 0.000 1.884 42 A HA -0.325 3.985 4.320 -0.017 0.000 0.219 42 A C 2.141 179.772 177.584 0.078 0.000 1.197 42 A CA 2.527 54.573 52.037 0.015 0.000 0.637 42 A CB -0.888 18.127 19.000 0.024 0.000 0.827 42 A HN 0.565 nan 8.150 nan 0.000 0.450 43 F N 0.517 120.461 119.950 -0.010 0.000 2.134 43 F HA -0.189 4.333 4.527 -0.009 0.000 0.299 43 F C 2.459 178.293 175.800 0.056 0.000 1.097 43 F CA 2.237 60.246 58.000 0.015 0.000 1.264 43 F CB -0.516 38.490 39.000 0.009 0.000 1.001 43 F HN 0.339 nan 8.300 nan 0.000 0.479 44 Q N 0.316 120.090 119.800 -0.043 0.000 2.084 44 Q HA -0.178 4.152 4.340 -0.017 0.000 0.202 44 Q C 2.422 178.416 176.000 -0.009 0.000 0.978 44 Q CA 2.088 57.858 55.803 -0.055 0.000 0.844 44 Q CB -0.259 28.634 28.738 0.259 0.000 0.898 44 Q HN 0.511 nan 8.270 nan 0.000 0.426 45 I N 0.381 121.002 120.570 0.085 0.000 2.127 45 I HA -0.324 3.836 4.170 -0.017 0.000 0.241 45 I C 2.125 178.231 176.117 -0.018 0.000 1.075 45 I CA 1.334 62.678 61.300 0.073 0.000 1.334 45 I CB -0.282 37.773 38.000 0.092 0.000 1.040 45 I HN 0.216 nan 8.210 nan 0.000 0.405 46 I N 0.582 121.114 120.570 -0.062 0.000 2.252 46 I HA -0.275 3.885 4.170 -0.017 0.000 0.245 46 I C 2.315 178.355 176.117 -0.127 0.000 1.102 46 I CA 1.432 62.686 61.300 -0.076 0.000 1.385 46 I CB -0.535 37.435 38.000 -0.050 0.000 1.064 46 I HN 0.280 nan 8.210 nan 0.000 0.414 47 N N 1.092 119.623 118.700 -0.282 0.000 2.084 47 N HA -0.240 4.489 4.740 -0.017 0.000 0.190 47 N C 1.576 177.061 175.510 -0.042 0.000 1.030 47 N CA 1.763 54.627 53.050 -0.309 0.000 0.849 47 N CB -0.112 37.966 38.487 -0.681 0.000 1.012 47 N HN 0.146 nan 8.380 nan 0.000 0.423 48 D N -0.080 120.315 120.400 -0.009 0.000 2.182 48 D HA -0.167 4.463 4.640 -0.017 0.000 0.201 48 D C 1.440 177.813 176.300 0.122 0.000 0.986 48 D CA 1.086 55.140 54.000 0.091 0.000 0.847 48 D CB -0.246 40.535 40.800 -0.031 0.000 0.942 48 D HN 0.745 nan 8.370 nan 0.000 0.467 49 E N -0.100 120.124 120.200 0.041 0.000 2.478 49 E HA 0.011 4.351 4.350 -0.017 0.000 0.194 49 E C 1.844 178.462 176.600 0.031 0.000 1.045 49 E CA 0.038 56.456 56.400 0.031 0.000 0.868 49 E CB -0.226 29.473 29.700 -0.001 0.000 0.885 49 E HN 0.237 nan 8.360 nan 0.000 0.505 50 L N 0.277 121.508 121.223 0.013 0.000 2.552 50 L HA 0.001 4.331 4.340 -0.017 0.000 0.227 50 L C 1.241 178.068 176.870 -0.072 0.000 1.146 50 L CA 0.420 55.228 54.840 -0.053 0.000 0.858 50 L CB -0.232 41.757 42.059 -0.117 0.000 0.969 50 L HN 0.142 nan 8.230 nan 0.000 0.451 51 Y N -0.359 119.902 120.300 -0.066 0.000 2.509 51 Y HA -0.100 4.439 4.550 -0.019 0.000 0.293 51 Y C 2.089 177.957 175.900 -0.053 0.000 1.133 51 Y CA 0.707 58.772 58.100 -0.058 0.000 1.283 51 Y CB -0.141 38.283 38.460 -0.060 0.000 1.001 51 Y HN 0.132 nan 8.280 nan 0.000 0.555 52 L N -0.426 120.850 121.223 0.088 0.000 2.610 52 L HA -0.042 4.288 4.340 -0.017 0.000 0.232 52 L C -0.077 176.791 176.870 -0.004 0.000 1.149 52 L CA 0.271 55.130 54.840 0.030 0.000 0.872 52 L CB -0.350 41.715 42.059 0.011 0.000 0.992 52 L HN 0.036 nan 8.230 nan 0.000 0.447 53 D N 0.734 121.121 120.400 -0.021 0.000 2.302 53 D HA 0.278 4.908 4.640 -0.017 0.000 0.248 53 D C 0.535 176.808 176.300 -0.046 0.000 1.094 53 D CA 0.161 54.135 54.000 -0.045 0.000 0.897 53 D CB 1.621 42.381 40.800 -0.066 0.000 1.200 53 D HN 0.038 nan 8.370 nan 0.000 0.429 54 G N 0.704 109.476 108.800 -0.047 0.000 2.636 54 G HA2 0.074 4.024 3.960 -0.017 0.000 0.246 54 G HA3 0.074 4.024 3.960 -0.017 0.000 0.246 54 G C 0.814 175.679 174.900 -0.059 0.000 1.216 54 G CA -0.445 44.625 45.100 -0.049 0.000 0.854 54 G HN 0.573 nan 8.290 nan 0.000 0.572 55 N N -0.949 117.714 118.700 -0.062 0.000 2.236 55 N HA 0.285 5.015 4.740 -0.017 0.000 0.196 55 N C 1.378 176.854 175.510 -0.057 0.000 1.114 55 N CA 0.933 53.945 53.050 -0.063 0.000 0.859 55 N CB 0.522 38.970 38.487 -0.065 0.000 0.982 55 N HN 1.141 nan 8.380 nan 0.000 0.493 56 A N -0.249 122.536 122.820 -0.057 0.000 3.408 56 A HA -0.340 3.970 4.320 -0.017 0.000 0.269 56 A C 1.712 179.261 177.584 -0.058 0.000 1.124 56 A CA 1.497 53.505 52.037 -0.049 0.000 0.999 56 A CB -1.766 17.214 19.000 -0.033 0.000 1.067 56 A HN 0.325 nan 8.150 nan 0.000 0.815 57 R N -0.387 120.069 120.500 -0.074 0.000 2.152 57 R HA -0.097 4.233 4.340 -0.017 0.000 0.232 57 R C 1.631 177.856 176.300 -0.125 0.000 1.117 57 R CA 1.748 57.791 56.100 -0.096 0.000 0.981 57 R CB -0.380 29.854 30.300 -0.111 0.000 0.870 57 R HN 0.895 nan 8.270 nan 0.000 0.451 58 Q N 0.259 119.958 119.800 -0.169 0.000 2.247 58 Q HA 0.092 4.422 4.340 -0.017 0.000 0.204 58 Q C -0.093 175.885 176.000 -0.038 0.000 0.872 58 Q CA -0.312 55.345 55.803 -0.243 0.000 0.951 58 Q CB 0.363 28.747 28.738 -0.589 0.000 1.099 58 Q HN 0.105 nan 8.270 nan 0.000 0.501 59 N N 1.233 119.908 118.700 -0.041 0.000 2.422 59 N HA 0.101 4.830 4.740 -0.017 0.000 0.264 59 N C -0.096 175.385 175.510 -0.048 0.000 1.063 59 N CA 0.147 53.192 53.050 -0.008 0.000 0.959 59 N CB 0.802 39.282 38.487 -0.011 0.000 1.087 59 N HN 0.211 nan 8.380 nan 0.000 0.483 60 L N 2.679 123.883 121.223 -0.031 0.000 2.910 60 L HA 0.290 4.620 4.340 -0.017 0.000 0.252 60 L C 1.554 178.372 176.870 -0.086 0.000 1.195 60 L CA -0.122 54.637 54.840 -0.135 0.000 1.003 60 L CB 0.254 42.209 42.059 -0.174 0.000 1.328 60 L HN 0.535 nan 8.230 nan 0.000 0.540 61 A N -0.704 122.106 122.820 -0.017 0.000 1.924 61 A HA 0.033 4.343 4.320 -0.017 0.000 0.211 61 A C 1.333 178.916 177.584 -0.001 0.000 1.198 61 A CA 0.745 52.800 52.037 0.030 0.000 0.657 61 A CB 0.005 19.076 19.000 0.118 0.000 0.852 61 A HN 0.233 nan 8.150 nan 0.000 0.454 62 T N -1.650 112.918 114.554 0.024 0.000 2.897 62 T HA 0.425 4.765 4.350 -0.017 0.000 0.294 62 T C 0.333 175.033 174.700 -0.001 0.000 1.004 62 T CA -0.361 61.800 62.100 0.101 0.000 1.106 62 T CB 0.125 69.064 68.868 0.118 0.000 0.949 62 T HN 0.178 nan 8.240 nan 0.000 0.520 63 F N 1.787 121.741 119.950 0.006 0.000 2.473 63 F HA 0.247 4.763 4.527 -0.018 0.000 0.294 63 F C 1.837 177.574 175.800 -0.105 0.000 1.103 63 F CA -0.314 57.680 58.000 -0.011 0.000 1.442 63 F CB -0.064 38.988 39.000 0.086 0.000 1.097 63 F HN 0.457 nan 8.300 nan 0.000 0.547 64 C N 2.219 121.600 119.300 0.135 0.000 2.593 64 C HA 0.164 4.613 4.460 -0.017 0.000 0.409 64 C C 0.575 175.559 174.990 -0.010 0.000 1.304 64 C CA -1.298 57.748 59.018 0.046 0.000 2.007 64 C CB -0.197 27.532 27.740 -0.018 0.000 2.614 64 C HN 0.207 nan 8.230 nan 0.000 0.585 65 Q N 1.949 121.748 119.800 -0.002 0.000 2.262 65 Q HA 0.037 4.367 4.340 -0.017 0.000 0.298 65 Q C 1.169 177.182 176.000 0.022 0.000 1.083 65 Q CA 0.858 56.666 55.803 0.009 0.000 0.962 65 Q CB 0.303 29.067 28.738 0.044 0.000 1.104 65 Q HN 1.003 nan 8.270 nan 0.000 0.376 66 T N -1.876 112.707 114.554 0.047 0.000 3.111 66 T HA 0.146 4.485 4.350 -0.017 0.000 0.284 66 T C -0.184 174.584 174.700 0.113 0.000 0.983 66 T CA -0.579 61.549 62.100 0.046 0.000 0.900 66 T CB 0.051 68.928 68.868 0.015 0.000 1.132 66 T HN 0.447 nan 8.240 nan 0.000 0.531 67 W N 2.902 124.180 121.300 -0.036 0.000 2.365 67 W HA 0.596 5.251 4.660 -0.008 0.000 0.316 67 W C -1.373 175.157 176.519 0.018 0.000 1.164 67 W CA -0.858 56.475 57.345 -0.021 0.000 1.204 67 W CB 0.790 30.235 29.460 -0.025 0.000 1.213 67 W HN 0.052 nan 8.180 nan 0.000 0.539 68 D N 3.380 123.436 120.400 -0.574 0.000 2.175 68 D HA 0.221 4.850 4.640 -0.017 0.000 0.248 68 D C -1.111 174.651 176.300 -0.897 0.000 1.047 68 D CA 0.133 53.856 54.000 -0.460 0.000 0.883 68 D CB 1.296 41.921 40.800 -0.291 0.000 1.180 68 D HN 0.171 nan 8.370 nan 0.000 0.438 69 D N 0.690 120.830 120.400 -0.434 0.000 2.863 69 D HA 0.076 4.706 4.640 -0.017 0.000 0.245 69 D C 0.312 176.528 176.300 -0.140 0.000 1.211 69 D CA -0.511 53.258 54.000 -0.385 0.000 0.888 69 D CB 1.527 42.253 40.800 -0.123 0.000 1.483 69 D HN 0.343 nan 8.370 nan 0.000 0.533 70 E N 2.208 122.300 120.200 -0.180 0.000 2.118 70 E HA -0.209 4.131 4.350 -0.017 0.000 0.195 70 E C 0.949 177.497 176.600 -0.087 0.000 0.992 70 E CA 0.937 57.252 56.400 -0.143 0.000 0.804 70 E CB 0.293 29.915 29.700 -0.131 0.000 0.741 70 E HN 0.422 nan 8.360 nan 0.000 0.458 71 N N 0.020 118.648 118.700 -0.121 0.000 2.106 71 N HA -0.134 4.596 4.740 -0.017 0.000 0.188 71 N C 2.007 177.272 175.510 -0.408 0.000 1.029 71 N CA 1.093 53.979 53.050 -0.275 0.000 0.848 71 N CB -0.403 37.882 38.487 -0.338 0.000 1.007 71 N HN 0.034 nan 8.380 nan 0.000 0.423 72 V N 1.955 121.643 119.914 -0.376 0.000 2.324 72 V HA -0.259 3.851 4.120 -0.017 0.000 0.250 72 V C 2.138 178.133 176.094 -0.166 0.000 1.060 72 V CA 1.584 63.731 62.300 -0.255 0.000 1.042 72 V CB -0.820 30.948 31.823 -0.090 0.000 0.650 72 V HN 0.448 nan 8.190 nan 0.000 0.450 73 H N 0.120 119.086 119.070 -0.174 0.000 2.422 73 H HA -0.133 4.412 4.556 -0.018 0.000 0.298 73 H C 2.393 177.649 175.328 -0.120 0.000 1.098 73 H CA 1.745 57.712 56.048 -0.135 0.000 1.315 73 H CB 0.182 29.865 29.762 -0.131 0.000 1.382 73 H HN 0.471 nan 8.280 nan 0.000 0.523 74 K N 0.203 120.590 120.400 -0.022 0.000 2.137 74 K HA 0.010 4.319 4.320 -0.017 0.000 0.202 74 K C 2.379 178.935 176.600 -0.074 0.000 1.052 74 K CA 0.279 56.537 56.287 -0.049 0.000 0.961 74 K CB 0.220 32.682 32.500 -0.064 0.000 0.741 74 K HN 0.117 nan 8.250 nan 0.000 0.452 75 L N 0.497 121.648 121.223 -0.120 0.000 1.994 75 L HA -0.174 4.156 4.340 -0.017 0.000 0.208 75 L C 2.504 179.326 176.870 -0.080 0.000 1.071 75 L CA 0.903 55.682 54.840 -0.101 0.000 0.745 75 L CB -0.413 41.563 42.059 -0.138 0.000 0.892 75 L HN 0.207 nan 8.230 nan 0.000 0.431 76 M N -0.366 119.170 119.600 -0.105 0.000 2.149 76 M HA -0.264 4.206 4.480 -0.017 0.000 0.261 76 M C 1.893 178.144 176.300 -0.081 0.000 1.064 76 M CA 1.760 56.997 55.300 -0.105 0.000 1.102 76 M CB -1.203 31.300 32.600 -0.162 0.000 1.369 76 M HN 0.259 nan 8.290 nan 0.000 0.408 77 D N 0.078 120.438 120.400 -0.067 0.000 2.178 77 D HA -0.083 4.547 4.640 -0.017 0.000 0.202 77 D C 2.056 178.335 176.300 -0.035 0.000 0.974 77 D CA 0.806 54.779 54.000 -0.044 0.000 0.841 77 D CB 0.112 40.895 40.800 -0.028 0.000 0.953 77 D HN 0.321 nan 8.370 nan 0.000 0.478 78 L N -0.421 120.783 121.223 -0.033 0.000 2.217 78 L HA 0.021 4.351 4.340 -0.017 0.000 0.211 78 L C 1.718 178.576 176.870 -0.019 0.000 1.107 78 L CA 0.643 55.472 54.840 -0.017 0.000 0.783 78 L CB 0.026 42.079 42.059 -0.010 0.000 0.919 78 L HN -0.040 nan 8.230 nan 0.000 0.442 79 S N -0.595 115.082 115.700 -0.038 0.000 2.577 79 S HA 0.145 4.605 4.470 -0.017 0.000 0.219 79 S C 1.723 176.278 174.600 -0.075 0.000 0.962 79 S CA -0.233 57.934 58.200 -0.056 0.000 0.921 79 S CB 0.175 63.343 63.200 -0.054 0.000 0.789 79 S HN 0.277 nan 8.310 nan 0.000 0.497 80 I N 2.041 122.577 120.570 -0.057 0.000 2.248 80 I HA -0.266 3.894 4.170 -0.017 0.000 0.248 80 I C 0.953 177.032 176.117 -0.063 0.000 1.107 80 I CA 1.343 62.610 61.300 -0.055 0.000 1.373 80 I CB 0.113 38.090 38.000 -0.038 0.000 1.055 80 I HN 0.241 nan 8.210 nan 0.000 0.418 81 N N 0.413 119.073 118.700 -0.067 0.000 2.197 81 N HA 0.096 4.826 4.740 -0.017 0.000 0.201 81 N C -0.204 175.173 175.510 -0.220 0.000 1.148 81 N CA 0.098 53.107 53.050 -0.068 0.000 0.883 81 N CB 0.261 38.757 38.487 0.016 0.000 1.012 81 N HN 0.206 nan 8.380 nan 0.000 0.507 82 K N 1.759 121.943 120.400 -0.359 0.000 2.419 82 K HA 0.021 4.331 4.320 -0.017 0.000 0.282 82 K C -0.082 176.098 176.600 -0.700 0.000 1.056 82 K CA 0.033 55.799 56.287 -0.868 0.000 1.035 82 K CB 0.173 32.402 32.500 -0.451 0.000 0.921 82 K HN -0.019 nan 8.250 nan 0.000 0.472 83 N N 2.863 120.998 118.700 -0.943 0.000 2.414 83 N HA -0.017 4.713 4.740 -0.017 0.000 0.256 83 N C 0.298 175.718 175.510 -0.150 0.000 1.029 83 N CA -0.443 52.428 53.050 -0.299 0.000 0.948 83 N CB 0.494 38.933 38.487 -0.081 0.000 1.102 83 N HN 0.630 nan 8.380 nan 0.000 0.496 84 W N 5.243 126.411 121.300 -0.220 0.000 2.350 84 W HA -0.126 4.523 4.660 -0.019 0.000 0.289 84 W C 1.330 177.750 176.519 -0.165 0.000 1.215 84 W CA 0.660 57.905 57.345 -0.167 0.000 1.236 84 W CB -0.034 29.338 29.460 -0.147 0.000 1.130 84 W HN 0.592 nan 8.180 nan 0.000 0.541 85 I N 0.639 121.056 120.570 -0.255 0.000 3.059 85 I HA -0.028 4.132 4.170 -0.017 0.000 0.270 85 I C 0.332 176.173 176.117 -0.461 0.000 1.238 85 I CA 0.918 61.864 61.300 -0.590 0.000 1.478 85 I CB -0.653 36.932 38.000 -0.690 0.000 1.097 85 I HN -0.216 nan 8.210 nan 0.000 0.455 86 D N 0.358 120.622 120.400 -0.227 0.000 2.522 86 D HA 0.064 4.694 4.640 -0.017 0.000 0.218 86 D C 1.178 177.440 176.300 -0.064 0.000 1.149 86 D CA -0.004 53.952 54.000 -0.073 0.000 0.981 86 D CB 0.591 41.480 40.800 0.149 0.000 1.041 86 D HN -0.155 nan 8.370 nan 0.000 0.518 87 K N 1.279 121.535 120.400 -0.241 0.000 2.283 87 K HA -0.043 4.267 4.320 -0.017 0.000 0.202 87 K C 1.569 178.097 176.600 -0.120 0.000 1.048 87 K CA 0.650 56.763 56.287 -0.291 0.000 0.948 87 K CB 0.175 32.295 32.500 -0.634 0.000 0.742 87 K HN 0.478 nan 8.250 nan 0.000 0.458 88 E N -0.239 119.944 120.200 -0.029 0.000 2.042 88 E HA -0.136 4.204 4.350 -0.017 0.000 0.189 88 E C 1.624 178.207 176.600 -0.028 0.000 0.974 88 E CA 0.783 57.234 56.400 0.086 0.000 0.806 88 E CB 0.141 29.913 29.700 0.120 0.000 0.769 88 E HN 0.189 nan 8.360 nan 0.000 0.451 89 E N -0.536 119.584 120.200 -0.134 0.000 2.216 89 E HA -0.095 4.245 4.350 -0.017 0.000 0.192 89 E C -0.312 175.953 176.600 -0.557 0.000 0.988 89 E CA 0.756 56.919 56.400 -0.395 0.000 0.834 89 E CB 0.183 29.504 29.700 -0.632 0.000 0.772 89 E HN 0.227 nan 8.360 nan 0.000 0.479 90 Y N 0.203 120.485 120.300 -0.029 0.000 2.638 90 Y HA 0.309 4.847 4.550 -0.018 0.000 0.367 90 Y C -1.847 174.031 175.900 -0.037 0.000 1.001 90 Y CA -2.206 55.878 58.100 -0.026 0.000 1.133 90 Y CB 1.129 39.572 38.460 -0.028 0.000 1.199 90 Y HN 0.095 nan 8.280 nan 0.000 0.642 91 P HA -0.188 nan 4.420 nan 0.000 0.217 91 P C 1.411 178.734 177.300 0.037 0.000 1.151 91 P CA 1.267 64.389 63.100 0.036 0.000 0.828 91 P CB 0.715 32.434 31.700 0.032 0.000 0.788 92 Q N 0.425 120.258 119.800 0.054 0.000 2.123 92 Q HA -0.040 4.290 4.340 -0.017 0.000 0.199 92 Q C 2.430 178.455 176.000 0.042 0.000 0.966 92 Q CA 1.674 57.504 55.803 0.046 0.000 0.845 92 Q CB -1.090 27.682 28.738 0.056 0.000 0.907 92 Q HN 0.099 nan 8.270 nan 0.000 0.439 93 S N 0.203 115.946 115.700 0.071 0.000 2.359 93 S HA -0.186 4.274 4.470 -0.017 0.000 0.224 93 S C 1.904 176.522 174.600 0.030 0.000 1.035 93 S CA 1.071 59.305 58.200 0.057 0.000 1.018 93 S CB -0.634 62.605 63.200 0.066 0.000 0.876 93 S HN 0.588 nan 8.310 nan 0.000 0.448 94 A N 1.840 124.663 122.820 0.004 0.000 1.892 94 A HA -0.051 4.258 4.320 -0.017 0.000 0.218 94 A C 2.402 179.972 177.584 -0.024 0.000 1.188 94 A CA 2.024 54.032 52.037 -0.049 0.000 0.631 94 A CB -1.343 17.596 19.000 -0.101 0.000 0.822 94 A HN 0.547 nan 8.150 nan 0.000 0.447 95 A N -0.254 122.555 122.820 -0.018 0.000 1.903 95 A HA -0.190 4.120 4.320 -0.017 0.000 0.219 95 A C 2.154 179.697 177.584 -0.068 0.000 1.191 95 A CA 1.851 53.872 52.037 -0.028 0.000 0.638 95 A CB -0.672 18.318 19.000 -0.017 0.000 0.823 95 A HN 0.539 nan 8.150 nan 0.000 0.451 96 I N -0.598 119.914 120.570 -0.097 0.000 2.353 96 I HA -0.213 3.947 4.170 -0.017 0.000 0.248 96 I C 2.224 178.280 176.117 -0.102 0.000 1.119 96 I CA 1.626 62.783 61.300 -0.239 0.000 1.417 96 I CB -0.394 37.454 38.000 -0.253 0.000 1.078 96 I HN 0.493 nan 8.210 nan 0.000 0.421 97 D N 1.291 121.725 120.400 0.058 0.000 2.116 97 D HA -0.226 4.403 4.640 -0.017 0.000 0.193 97 D C 2.145 178.558 176.300 0.188 0.000 0.998 97 D CA 1.659 55.793 54.000 0.224 0.000 0.836 97 D CB -0.065 40.911 40.800 0.293 0.000 0.951 97 D HN 0.268 nan 8.370 nan 0.000 0.449 98 L N -0.493 120.781 121.223 0.085 0.000 2.156 98 L HA 0.028 4.358 4.340 -0.017 0.000 0.208 98 L C 2.792 179.681 176.870 0.031 0.000 1.095 98 L CA 0.574 55.458 54.840 0.073 0.000 0.770 98 L CB -0.372 41.711 42.059 0.040 0.000 0.914 98 L HN 0.004 nan 8.230 nan 0.000 0.439 99 R N -0.465 120.022 120.500 -0.022 0.000 2.083 99 R HA -0.188 4.141 4.340 -0.017 0.000 0.237 99 R C 2.417 178.722 176.300 0.008 0.000 1.137 99 R CA 1.935 58.014 56.100 -0.035 0.000 0.951 99 R CB -0.740 29.467 30.300 -0.155 0.000 0.851 99 R HN 0.433 nan 8.270 nan 0.000 0.434 100 C N -0.251 119.061 119.300 0.021 0.000 2.446 100 C HA -0.036 4.413 4.460 -0.017 0.000 0.277 100 C C 2.705 177.549 174.990 -0.243 0.000 1.275 100 C CA 0.222 59.230 59.018 -0.016 0.000 1.727 100 C CB -0.698 26.998 27.740 -0.073 0.000 2.010 100 C HN 0.292 nan 8.230 nan 0.000 0.486 101 V N 2.039 121.886 119.914 -0.112 0.000 2.332 101 V HA -0.244 3.866 4.120 -0.017 0.000 0.248 101 V C 2.317 178.349 176.094 -0.104 0.000 1.055 101 V CA 2.188 64.453 62.300 -0.059 0.000 1.038 101 V CB -0.737 31.186 31.823 0.166 0.000 0.651 101 V HN 0.522 nan 8.190 nan 0.000 0.450 102 N N -0.165 118.496 118.700 -0.065 0.000 2.084 102 N HA -0.132 4.598 4.740 -0.017 0.000 0.190 102 N C 1.809 177.230 175.510 -0.149 0.000 1.030 102 N CA 1.790 54.793 53.050 -0.078 0.000 0.849 102 N CB -0.329 38.134 38.487 -0.039 0.000 1.012 102 N HN 0.434 nan 8.380 nan 0.000 0.423 103 M N -0.357 119.144 119.600 -0.167 0.000 2.200 103 M HA -0.072 4.397 4.480 -0.017 0.000 0.265 103 M C 1.996 178.038 176.300 -0.431 0.000 1.066 103 M CA 0.813 55.964 55.300 -0.250 0.000 1.127 103 M CB -0.029 32.452 32.600 -0.198 0.000 1.379 103 M HN -0.085 nan 8.290 nan 0.000 0.420 104 V N 0.364 119.973 119.914 -0.509 0.000 2.358 104 V HA -0.234 3.875 4.120 -0.017 0.000 0.246 104 V C 2.630 178.265 176.094 -0.765 0.000 1.047 104 V CA 1.973 63.796 62.300 -0.794 0.000 1.035 104 V CB -1.252 30.011 31.823 -0.933 0.000 0.658 104 V HN 0.503 nan 8.190 nan 0.000 0.452 105 A N 0.287 122.864 122.820 -0.405 0.000 1.877 105 A HA -0.301 4.009 4.320 -0.017 0.000 0.216 105 A C 2.066 179.543 177.584 -0.178 0.000 1.186 105 A CA 2.174 54.100 52.037 -0.184 0.000 0.620 105 A CB -0.758 18.177 19.000 -0.109 0.000 0.822 105 A HN 0.586 nan 8.150 nan 0.000 0.443 106 D N -0.567 119.696 120.400 -0.228 0.000 2.123 106 D HA -0.164 4.466 4.640 -0.017 0.000 0.196 106 D C 1.730 177.834 176.300 -0.327 0.000 0.992 106 D CA 1.323 55.185 54.000 -0.229 0.000 0.833 106 D CB -0.243 40.435 40.800 -0.204 0.000 0.954 106 D HN 0.248 nan 8.370 nan 0.000 0.455 107 L N -0.461 120.513 121.223 -0.414 0.000 2.079 107 L HA -0.097 4.232 4.340 -0.017 0.000 0.210 107 L C 1.201 177.884 176.870 -0.311 0.000 1.081 107 L CA 1.339 55.901 54.840 -0.464 0.000 0.752 107 L CB -0.415 41.261 42.059 -0.638 0.000 0.896 107 L HN 0.231 nan 8.230 nan 0.000 0.433 108 W N -0.184 120.956 121.300 -0.266 0.000 3.330 108 W HA 0.235 4.885 4.660 -0.016 0.000 0.348 108 W C 0.504 176.998 176.519 -0.042 0.000 1.205 108 W CA -0.206 57.001 57.345 -0.230 0.000 1.841 108 W CB -1.088 28.290 29.460 -0.137 0.000 1.084 108 W HN 0.367 nan 8.180 nan 0.000 0.665 109 H N -1.407 117.718 119.070 0.092 0.000 2.862 109 H HA -0.149 4.397 4.556 -0.017 0.000 0.290 109 H C 0.983 176.349 175.328 0.063 0.000 1.211 109 H CA 0.797 56.859 56.048 0.024 0.000 1.140 109 H CB -1.718 28.008 29.762 -0.059 0.000 1.341 109 H HN 0.105 nan 8.280 nan 0.000 0.392 110 A N 1.457 124.322 122.820 0.074 0.000 2.555 110 A HA 0.287 4.597 4.320 -0.017 0.000 0.233 110 A C -1.381 176.115 177.584 -0.147 0.000 1.060 110 A CA -0.682 51.173 52.037 -0.304 0.000 0.759 110 A CB 0.175 18.889 19.000 -0.477 0.000 0.995 110 A HN 0.074 nan 8.150 nan 0.000 0.506 111 P HA 0.175 nan 4.420 nan 0.000 0.265 111 P C 0.018 177.269 177.300 -0.082 0.000 1.187 111 P CA 0.567 63.617 63.100 -0.083 0.000 0.766 111 P CB 0.255 31.911 31.700 -0.074 0.000 0.820 112 A N 5.751 128.540 122.820 -0.051 0.000 2.563 112 A HA 0.126 4.436 4.320 -0.017 0.000 0.256 112 A C -1.410 176.149 177.584 -0.041 0.000 1.056 112 A CA -0.617 51.394 52.037 -0.043 0.000 0.775 112 A CB -1.399 17.584 19.000 -0.028 0.000 0.973 112 A HN 0.424 nan 8.150 nan 0.000 0.516 113 P HA 0.100 nan 4.420 nan 0.000 0.267 113 P C 0.401 177.690 177.300 -0.018 0.000 1.205 113 P CA -0.125 62.958 63.100 -0.029 0.000 0.765 113 P CB 0.816 32.502 31.700 -0.022 0.000 0.828 114 K N 2.419 122.811 120.400 -0.014 0.000 2.034 114 K HA -0.200 4.110 4.320 -0.017 0.000 0.214 114 K C 1.254 177.850 176.600 -0.006 0.000 1.051 114 K CA 2.172 58.453 56.287 -0.009 0.000 0.931 114 K CB -0.296 32.199 32.500 -0.007 0.000 0.715 114 K HN 0.592 nan 8.250 nan 0.000 0.446 115 N N -1.005 117.694 118.700 -0.002 0.000 2.458 115 N HA 0.136 4.866 4.740 -0.017 0.000 0.274 115 N C 0.367 175.879 175.510 0.004 0.000 1.242 115 N CA 0.349 53.400 53.050 0.002 0.000 0.904 115 N CB 0.732 39.222 38.487 0.004 0.000 1.206 115 N HN 0.285 nan 8.380 nan 0.000 0.510 116 G N -0.155 108.644 108.800 -0.001 0.000 2.168 116 G HA2 -0.321 3.629 3.960 -0.017 0.000 0.263 116 G HA3 -0.321 3.629 3.960 -0.017 0.000 0.263 116 G C -0.219 174.683 174.900 0.003 0.000 0.977 116 G CA 0.612 45.712 45.100 -0.000 0.000 0.659 116 G HN 0.677 nan 8.290 nan 0.000 0.533 117 Q N 0.017 119.821 119.800 0.007 0.000 2.337 117 Q HA 0.729 5.058 4.340 -0.017 0.000 0.260 117 Q C 0.171 176.185 176.000 0.024 0.000 0.982 117 Q CA 0.344 56.158 55.803 0.018 0.000 0.734 117 Q CB 1.133 29.888 28.738 0.028 0.000 1.272 117 Q HN 1.174 nan 8.270 nan 0.000 0.461 118 A N 2.697 125.529 122.820 0.021 0.000 2.520 118 A HA 0.352 4.662 4.320 -0.017 0.000 0.235 118 A C -0.328 177.309 177.584 0.089 0.000 1.065 118 A CA -0.215 51.837 52.037 0.026 0.000 0.764 118 A CB 0.429 19.431 19.000 0.003 0.000 1.002 118 A HN 0.579 nan 8.150 nan 0.000 0.502 119 V N 2.582 122.565 119.914 0.115 0.000 2.389 119 V HA 0.604 4.713 4.120 -0.017 0.000 0.264 119 V C 0.905 177.238 176.094 0.399 0.000 1.049 119 V CA 1.080 63.505 62.300 0.209 0.000 0.932 119 V CB -0.031 31.898 31.823 0.176 0.000 1.011 119 V HN 1.445 nan 8.190 nan 0.000 0.475 120 G N 3.248 112.315 108.800 0.445 0.000 2.349 120 G HA2 0.565 4.514 3.960 -0.017 0.000 0.294 120 G HA3 0.565 4.514 3.960 -0.017 0.000 0.294 120 G C -1.086 174.146 174.900 0.553 0.000 1.380 120 G CA -0.092 45.371 45.100 0.605 0.000 0.811 120 G HN 0.639 nan 8.290 nan 0.000 0.519 121 T N -0.219 114.685 114.554 0.582 0.000 2.982 121 T HA 0.441 4.781 4.350 -0.017 0.000 0.321 121 T C -0.820 174.137 174.700 0.429 0.000 1.229 121 T CA -0.670 61.740 62.100 0.516 0.000 1.044 121 T CB 1.452 70.611 68.868 0.484 0.000 1.184 121 T HN 0.719 nan 8.240 nan 0.000 0.477 122 N N 2.158 121.041 118.700 0.305 0.000 2.492 122 N HA 0.283 5.012 4.740 -0.017 0.000 0.260 122 N C -0.122 175.122 175.510 -0.443 0.000 1.215 122 N CA 0.498 53.324 53.050 -0.374 0.000 0.923 122 N CB 0.854 39.029 38.487 -0.521 0.000 1.092 122 N HN 0.827 nan 8.380 nan 0.000 0.448 123 T N 0.071 114.273 114.554 -0.586 0.000 2.838 123 T HA 0.358 4.698 4.350 -0.017 0.000 0.292 123 T C 1.595 175.993 174.700 -0.503 0.000 1.113 123 T CA -0.844 60.970 62.100 -0.476 0.000 1.008 123 T CB 0.801 69.512 68.868 -0.261 0.000 1.259 123 T HN 0.254 nan 8.240 nan 0.000 0.520 124 I N 0.886 121.239 120.570 -0.360 0.000 2.454 124 I HA 0.182 4.342 4.170 -0.017 0.000 0.254 124 I C 1.452 177.476 176.117 -0.155 0.000 1.156 124 I CA 1.774 62.926 61.300 -0.247 0.000 1.433 124 I CB -1.328 36.577 38.000 -0.158 0.000 1.082 124 I HN 1.038 nan 8.210 nan 0.000 0.432 125 G N -1.615 107.081 108.800 -0.174 0.000 2.340 125 G HA2 0.151 4.101 3.960 -0.017 0.000 0.299 125 G HA3 0.151 4.101 3.960 -0.017 0.000 0.299 125 G C 0.288 175.126 174.900 -0.104 0.000 1.291 125 G CA 0.162 45.169 45.100 -0.156 0.000 0.841 125 G HN -0.136 nan 8.290 nan 0.000 0.500 126 S N -0.303 115.372 115.700 -0.041 0.000 2.370 126 S HA -0.119 4.341 4.470 -0.017 0.000 0.226 126 S C 2.697 177.250 174.600 -0.077 0.000 1.033 126 S CA 2.165 60.357 58.200 -0.013 0.000 1.011 126 S CB -0.412 62.806 63.200 0.030 0.000 0.852 126 S HN 0.610 nan 8.310 nan 0.000 0.457 127 S N 0.884 116.541 115.700 -0.073 0.000 2.380 127 S HA -0.253 4.206 4.470 -0.017 0.000 0.229 127 S C 1.940 176.463 174.600 -0.129 0.000 1.050 127 S CA 1.719 59.850 58.200 -0.115 0.000 1.100 127 S CB -0.471 62.703 63.200 -0.043 0.000 0.984 127 S HN 0.608 nan 8.310 nan 0.000 0.434 128 E N 0.549 120.699 120.200 -0.085 0.000 2.047 128 E HA -0.131 4.209 4.350 -0.017 0.000 0.191 128 E C 2.282 178.815 176.600 -0.112 0.000 0.987 128 E CA 0.902 57.253 56.400 -0.082 0.000 0.799 128 E CB -0.266 29.381 29.700 -0.089 0.000 0.752 128 E HN 0.457 nan 8.360 nan 0.000 0.449 129 A N 0.803 123.565 122.820 -0.098 0.000 1.873 129 A HA -0.268 4.042 4.320 -0.017 0.000 0.218 129 A C 2.530 180.044 177.584 -0.116 0.000 1.193 129 A CA 1.793 53.796 52.037 -0.055 0.000 0.629 129 A CB -1.176 17.833 19.000 0.015 0.000 0.826 129 A HN 0.539 nan 8.150 nan 0.000 0.447 130 C N -0.605 118.561 119.300 -0.225 0.000 2.413 130 C HA -0.146 4.304 4.460 -0.017 0.000 0.277 130 C C 2.922 177.492 174.990 -0.700 0.000 1.265 130 C CA 1.392 60.085 59.018 -0.542 0.000 1.752 130 C CB -1.130 26.023 27.740 -0.978 0.000 1.998 130 C HN 0.603 nan 8.230 nan 0.000 0.489 131 M N 0.284 119.610 119.600 -0.457 0.000 2.175 131 M HA -0.050 4.420 4.480 -0.017 0.000 0.264 131 M C 2.018 178.126 176.300 -0.319 0.000 1.063 131 M CA 1.604 56.681 55.300 -0.373 0.000 1.119 131 M CB -1.163 31.398 32.600 -0.065 0.000 1.377 131 M HN 0.396 nan 8.290 nan 0.000 0.415 132 L N -0.439 120.686 121.223 -0.162 0.000 2.109 132 L HA -0.024 4.306 4.340 -0.017 0.000 0.207 132 L C 2.778 179.849 176.870 0.335 0.000 1.086 132 L CA 1.026 55.912 54.840 0.078 0.000 0.760 132 L CB -1.224 40.821 42.059 -0.025 0.000 0.910 132 L HN 0.345 nan 8.230 nan 0.000 0.437 133 G N -0.003 108.803 108.800 0.010 0.000 2.421 133 G HA2 -0.204 3.745 3.960 -0.017 0.000 0.216 133 G HA3 -0.204 3.745 3.960 -0.017 0.000 0.216 133 G C 1.609 176.420 174.900 -0.147 0.000 1.171 133 G CA 0.779 45.796 45.100 -0.138 0.000 0.775 133 G HN 0.465 nan 8.290 nan 0.000 0.543 134 G N 0.426 108.958 108.800 -0.448 0.000 2.402 134 G HA2 -0.154 3.796 3.960 -0.017 0.000 0.216 134 G HA3 -0.154 3.796 3.960 -0.017 0.000 0.216 134 G C 1.891 176.784 174.900 -0.012 0.000 1.162 134 G CA 0.949 45.669 45.100 -0.633 0.000 0.777 134 G HN 0.386 nan 8.290 nan 0.000 0.539 135 M N 0.773 120.398 119.600 0.042 0.000 2.065 135 M HA -0.083 4.387 4.480 -0.017 0.000 0.259 135 M C 3.138 179.661 176.300 0.371 0.000 1.071 135 M CA 1.576 57.018 55.300 0.237 0.000 1.109 135 M CB -0.498 32.183 32.600 0.135 0.000 1.313 135 M HN 0.323 nan 8.290 nan 0.000 0.408 136 A N 0.461 123.462 122.820 0.302 0.000 1.909 136 A HA -0.295 4.015 4.320 -0.017 0.000 0.221 136 A C 2.144 179.927 177.584 0.331 0.000 1.223 136 A CA 2.426 54.626 52.037 0.272 0.000 0.658 136 A CB -0.922 18.370 19.000 0.487 0.000 0.831 136 A HN 0.531 nan 8.150 nan 0.000 0.462 137 M N -1.373 118.409 119.600 0.304 0.000 2.065 137 M HA -0.201 4.269 4.480 -0.017 0.000 0.259 137 M C 2.421 178.918 176.300 0.329 0.000 1.069 137 M CA 2.272 57.734 55.300 0.269 0.000 1.110 137 M CB -0.409 32.292 32.600 0.169 0.000 1.328 137 M HN 0.542 nan 8.290 nan 0.000 0.405 138 K N -0.318 120.304 120.400 0.370 0.000 2.063 138 K HA -0.218 4.092 4.320 -0.017 0.000 0.208 138 K C 2.014 178.867 176.600 0.421 0.000 1.048 138 K CA 1.418 57.946 56.287 0.401 0.000 0.928 138 K CB -0.167 32.581 32.500 0.414 0.000 0.713 138 K HN 0.471 nan 8.250 nan 0.000 0.442 139 W N 1.422 122.854 121.300 0.220 0.000 2.381 139 W HA -0.110 4.540 4.660 -0.016 0.000 0.301 139 W C 2.148 178.747 176.519 0.133 0.000 1.205 139 W CA 0.895 58.331 57.345 0.153 0.000 1.285 139 W CB -0.108 29.392 29.460 0.066 0.000 1.133 139 W HN 0.185 nan 8.180 nan 0.000 0.521 140 R N -0.832 119.883 120.500 0.359 0.000 2.083 140 R HA -0.241 4.089 4.340 -0.017 0.000 0.237 140 R C 1.992 178.424 176.300 0.221 0.000 1.137 140 R CA 2.217 58.464 56.100 0.244 0.000 0.951 140 R CB -1.281 29.161 30.300 0.236 0.000 0.851 140 R HN 0.201 nan 8.270 nan 0.000 0.434 141 W N 1.759 123.112 121.300 0.089 0.000 2.332 141 W HA -0.186 4.464 4.660 -0.017 0.000 0.321 141 W C 2.289 178.813 176.519 0.008 0.000 1.219 141 W CA 1.315 58.691 57.345 0.052 0.000 1.277 141 W CB -0.336 29.160 29.460 0.061 0.000 1.161 141 W HN -0.082 nan 8.180 nan 0.000 0.476 142 R N 0.481 120.981 120.500 0.001 0.000 2.136 142 R HA -0.262 4.068 4.340 -0.017 0.000 0.242 142 R C 2.318 178.417 176.300 -0.335 0.000 1.131 142 R CA 2.552 58.455 56.100 -0.328 0.000 0.937 142 R CB -0.706 29.424 30.300 -0.284 0.000 0.863 142 R HN 0.249 nan 8.270 nan 0.000 0.435 143 K N -0.178 120.122 120.400 -0.167 0.000 2.020 143 K HA -0.193 4.117 4.320 -0.017 0.000 0.212 143 K C 2.213 178.723 176.600 -0.150 0.000 1.050 143 K CA 1.355 57.572 56.287 -0.117 0.000 0.929 143 K CB -0.273 32.215 32.500 -0.020 0.000 0.714 143 K HN 0.156 nan 8.250 nan 0.000 0.443 144 R N 0.141 120.554 120.500 -0.146 0.000 2.139 144 R HA -0.110 4.220 4.340 -0.017 0.000 0.243 144 R C 2.244 178.413 176.300 -0.219 0.000 1.145 144 R CA 1.258 57.275 56.100 -0.139 0.000 0.976 144 R CB 0.031 30.282 30.300 -0.082 0.000 0.866 144 R HN 0.202 nan 8.270 nan 0.000 0.449 145 M N -0.450 118.917 119.600 -0.389 0.000 2.248 145 M HA -0.067 4.403 4.480 -0.017 0.000 0.265 145 M C 1.752 177.895 176.300 -0.262 0.000 1.079 145 M CA 1.432 56.489 55.300 -0.405 0.000 1.150 145 M CB -0.613 31.551 32.600 -0.726 0.000 1.366 145 M HN 0.103 nan 8.290 nan 0.000 0.433 146 E N 0.695 120.746 120.200 -0.249 0.000 2.118 146 E HA -0.144 4.196 4.350 -0.017 0.000 0.195 146 E C 2.073 178.606 176.600 -0.112 0.000 0.992 146 E CA 1.255 57.558 56.400 -0.161 0.000 0.804 146 E CB -0.100 29.514 29.700 -0.143 0.000 0.741 146 E HN 0.474 nan 8.360 nan 0.000 0.458 147 A N 1.442 124.198 122.820 -0.108 0.000 1.883 147 A HA -0.158 4.152 4.320 -0.017 0.000 0.217 147 A C 2.324 179.867 177.584 -0.068 0.000 1.186 147 A CA 1.845 53.837 52.037 -0.075 0.000 0.624 147 A CB -0.615 18.346 19.000 -0.065 0.000 0.822 147 A HN 0.299 nan 8.150 nan 0.000 0.444 148 A N -1.797 120.973 122.820 -0.084 0.000 2.235 148 A HA 0.404 4.714 4.320 -0.017 0.000 0.208 148 A C 1.740 179.286 177.584 -0.063 0.000 1.172 148 A CA 1.201 53.198 52.037 -0.066 0.000 0.786 148 A CB -1.102 17.858 19.000 -0.068 0.000 0.804 148 A HN 2.033 nan 8.150 nan 0.000 0.479 149 G N -0.319 108.436 108.800 -0.074 0.000 2.198 149 G HA2 -0.255 3.695 3.960 -0.017 0.000 0.257 149 G HA3 -0.255 3.695 3.960 -0.017 0.000 0.257 149 G C 0.090 174.953 174.900 -0.062 0.000 1.042 149 G CA 0.674 45.737 45.100 -0.062 0.000 0.791 149 G HN 0.591 nan 8.290 nan 0.000 0.502 150 K N -0.011 120.337 120.400 -0.087 0.000 2.168 150 K HA 0.567 4.877 4.320 -0.017 0.000 0.239 150 K C -2.298 174.250 176.600 -0.086 0.000 0.999 150 K CA -1.851 54.391 56.287 -0.075 0.000 0.900 150 K CB 1.239 33.693 32.500 -0.076 0.000 1.111 150 K HN 0.051 nan 8.250 nan 0.000 0.452 151 P HA 0.112 nan 4.420 nan 0.000 0.277 151 P C -0.276 177.002 177.300 -0.037 0.000 1.240 151 P CA -0.289 62.796 63.100 -0.026 0.000 0.798 151 P CB 0.621 32.332 31.700 0.017 0.000 0.979 152 T N -3.911 110.625 114.554 -0.029 0.000 3.288 152 T HA 0.112 4.452 4.350 -0.017 0.000 0.293 152 T C 0.366 175.163 174.700 0.161 0.000 1.008 152 T CA -0.308 61.772 62.100 -0.033 0.000 0.929 152 T CB -0.529 68.220 68.868 -0.197 0.000 1.152 152 T HN 0.421 nan 8.240 nan 0.000 0.517 153 D N 1.162 121.654 120.400 0.152 0.000 2.369 153 D HA 0.030 4.660 4.640 -0.017 0.000 0.211 153 D C 0.438 176.821 176.300 0.138 0.000 1.077 153 D CA -0.290 53.786 54.000 0.126 0.000 0.842 153 D CB 0.238 41.081 40.800 0.072 0.000 0.947 153 D HN 0.374 nan 8.370 nan 0.000 0.509 154 K N 2.067 122.581 120.400 0.191 0.000 3.022 154 K HA 0.289 4.599 4.320 -0.017 0.000 0.178 154 K C -2.657 173.975 176.600 0.054 0.000 1.089 154 K CA -1.423 54.935 56.287 0.118 0.000 0.916 154 K CB 1.663 34.221 32.500 0.096 0.000 1.159 154 K HN 0.102 nan 8.250 nan 0.000 0.592 155 P HA -0.018 nan 4.420 nan 0.000 0.271 155 P C -0.964 176.183 177.300 -0.255 0.000 1.218 155 P CA -0.125 62.738 63.100 -0.394 0.000 0.780 155 P CB 0.572 32.098 31.700 -0.290 0.000 0.901 156 N N 1.372 119.870 118.700 -0.337 0.000 2.284 156 N HA 0.518 5.248 4.740 -0.017 0.000 0.289 156 N C -1.582 173.819 175.510 -0.181 0.000 1.179 156 N CA -0.972 51.971 53.050 -0.177 0.000 0.774 156 N CB 1.221 39.642 38.487 -0.111 0.000 1.548 156 N HN 0.217 nan 8.380 nan 0.000 0.473 157 L N 1.640 122.809 121.223 -0.089 0.000 2.381 157 L HA 0.671 5.001 4.340 -0.017 0.000 0.274 157 L C -1.586 175.223 176.870 -0.102 0.000 0.988 157 L CA -0.815 53.978 54.840 -0.077 0.000 0.824 157 L CB 1.509 43.595 42.059 0.044 0.000 1.263 157 L HN 0.570 nan 8.230 nan 0.000 0.410 158 V N 5.096 124.927 119.914 -0.139 0.000 2.459 158 V HA 0.695 4.805 4.120 -0.017 0.000 0.295 158 V C 0.169 176.158 176.094 -0.174 0.000 1.029 158 V CA -0.313 61.904 62.300 -0.137 0.000 0.874 158 V CB 1.472 33.213 31.823 -0.136 0.000 0.985 158 V HN 1.024 nan 8.190 nan 0.000 0.438 159 C N 2.358 121.564 119.300 -0.155 0.000 3.306 159 C HA 0.925 5.375 4.460 -0.017 0.000 0.335 159 C C 0.577 175.507 174.990 -0.099 0.000 1.382 159 C CA -0.151 58.757 59.018 -0.183 0.000 1.254 159 C CB 1.109 28.667 27.740 -0.303 0.000 1.555 159 C HN 1.004 nan 8.230 nan 0.000 0.463 160 G N -0.048 108.711 108.800 -0.068 0.000 2.582 160 G HA2 0.675 4.625 3.960 -0.017 0.000 0.232 160 G HA3 0.675 4.625 3.960 -0.017 0.000 0.232 160 G C -2.350 172.586 174.900 0.060 0.000 1.458 160 G CA -0.729 44.385 45.100 0.023 0.000 1.062 160 G HN 0.820 nan 8.290 nan 0.000 0.566 161 P HA 0.134 nan 4.420 nan 0.000 0.252 161 P C 0.404 177.887 177.300 0.306 0.000 1.694 161 P CA -0.155 63.103 63.100 0.263 0.000 1.163 161 P CB -0.370 31.532 31.700 0.335 0.000 1.934 162 V N -0.206 119.829 119.914 0.202 0.000 3.051 162 V HA 0.190 4.300 4.120 -0.017 0.000 0.306 162 V C 0.872 177.154 176.094 0.313 0.000 1.083 162 V CA -0.827 61.578 62.300 0.176 0.000 1.104 162 V CB 0.240 32.097 31.823 0.056 0.000 1.027 162 V HN 0.271 nan 8.190 nan 0.000 0.483 163 Q N 1.075 121.020 119.800 0.242 0.000 2.428 163 Q HA 0.093 4.422 4.340 -0.017 0.000 0.276 163 Q C 1.045 177.231 176.000 0.310 0.000 1.059 163 Q CA 0.286 56.199 55.803 0.185 0.000 0.923 163 Q CB 0.776 29.557 28.738 0.072 0.000 1.283 163 Q HN 0.940 nan 8.270 nan 0.000 0.447 164 I N 2.471 123.189 120.570 0.248 0.000 2.657 164 I HA -0.296 3.864 4.170 -0.017 0.000 0.261 164 I C 2.148 178.339 176.117 0.124 0.000 1.212 164 I CA 1.073 62.498 61.300 0.208 0.000 1.453 164 I CB -0.050 37.864 38.000 -0.142 0.000 1.092 164 I HN 0.830 nan 8.210 nan 0.000 0.452 165 C N -1.076 118.235 119.300 0.018 0.000 2.419 165 C HA -0.134 4.316 4.460 -0.017 0.000 0.281 165 C C 2.268 177.161 174.990 -0.162 0.000 1.336 165 C CA -0.165 58.785 59.018 -0.114 0.000 1.770 165 C CB -1.966 25.625 27.740 -0.247 0.000 1.929 165 C HN 0.683 nan 8.230 nan 0.000 0.509 166 W N 0.097 121.429 121.300 0.054 0.000 2.418 166 W HA 0.041 4.691 4.660 -0.016 0.000 0.292 166 W C 2.993 179.536 176.519 0.040 0.000 1.213 166 W CA 1.219 58.584 57.345 0.034 0.000 1.283 166 W CB -0.574 28.847 29.460 -0.065 0.000 1.119 166 W HN 0.411 nan 8.180 nan 0.000 0.542 167 H N 0.761 119.983 119.070 0.253 0.000 2.319 167 H HA -0.150 4.396 4.556 -0.017 0.000 0.297 167 H C 1.886 177.199 175.328 -0.025 0.000 1.097 167 H CA 1.899 58.014 56.048 0.112 0.000 1.285 167 H CB -0.373 29.424 29.762 0.057 0.000 1.368 167 H HN 0.233 nan 8.280 nan 0.000 0.495 168 K N 0.074 120.468 120.400 -0.011 0.000 2.026 168 K HA -0.151 4.159 4.320 -0.017 0.000 0.208 168 K C 2.168 178.547 176.600 -0.368 0.000 1.048 168 K CA 1.352 57.367 56.287 -0.453 0.000 0.929 168 K CB -0.361 31.888 32.500 -0.418 0.000 0.713 168 K HN 0.113 nan 8.250 nan 0.000 0.439 169 F N 2.069 121.984 119.950 -0.059 0.000 2.095 169 F HA -0.244 4.273 4.527 -0.017 0.000 0.298 169 F C 2.231 178.213 175.800 0.303 0.000 1.104 169 F CA 1.459 59.596 58.000 0.227 0.000 1.232 169 F CB -0.493 38.538 39.000 0.052 0.000 0.987 169 F HN 0.000 nan 8.300 nan 0.000 0.475 170 A N 0.532 123.425 122.820 0.123 0.000 1.892 170 A HA -0.291 4.019 4.320 -0.017 0.000 0.218 170 A C 2.234 179.789 177.584 -0.047 0.000 1.188 170 A CA 2.257 54.299 52.037 0.009 0.000 0.631 170 A CB -0.931 18.143 19.000 0.123 0.000 0.822 170 A HN 0.464 nan 8.150 nan 0.000 0.447 171 R N -1.409 119.045 120.500 -0.077 0.000 2.062 171 R HA -0.110 4.219 4.340 -0.017 0.000 0.231 171 R C 1.963 178.301 176.300 0.063 0.000 1.136 171 R CA 1.869 57.943 56.100 -0.044 0.000 0.948 171 R CB -0.824 29.406 30.300 -0.117 0.000 0.845 171 R HN 0.568 nan 8.270 nan 0.000 0.430 172 Y N -1.465 118.798 120.300 -0.061 0.000 2.274 172 Y HA -0.171 4.369 4.550 -0.017 0.000 0.290 172 Y C 1.518 177.160 175.900 -0.429 0.000 1.145 172 Y CA 0.287 58.229 58.100 -0.262 0.000 1.203 172 Y CB -0.391 37.856 38.460 -0.355 0.000 0.984 172 Y HN 0.243 nan 8.280 nan 0.000 0.533 173 W N 0.183 121.438 121.300 -0.076 0.000 3.132 173 W HA 0.157 4.806 4.660 -0.017 0.000 0.364 173 W C -0.310 176.139 176.519 -0.115 0.000 1.129 173 W CA 0.063 57.327 57.345 -0.135 0.000 1.815 173 W CB 0.165 29.407 29.460 -0.364 0.000 1.099 173 W HN 0.076 nan 8.180 nan 0.000 0.605 174 D N 0.672 121.103 120.400 0.053 0.000 2.716 174 D HA -0.141 4.489 4.640 -0.017 0.000 0.239 174 D C -0.480 175.838 176.300 0.030 0.000 1.125 174 D CA 0.737 54.761 54.000 0.040 0.000 0.681 174 D CB -1.604 39.227 40.800 0.051 0.000 1.070 174 D HN -0.137 nan 8.370 nan 0.000 0.432 175 V N 0.608 120.518 119.914 -0.007 0.000 2.417 175 V HA 0.196 4.306 4.120 -0.017 0.000 0.291 175 V C 0.751 176.850 176.094 0.009 0.000 1.024 175 V CA -0.841 61.455 62.300 -0.007 0.000 0.861 175 V CB 2.110 33.931 31.823 -0.003 0.000 0.985 175 V HN 0.114 nan 8.190 nan 0.000 0.436 176 E N 3.620 123.819 120.200 -0.001 0.000 2.351 176 E HA 0.142 4.482 4.350 -0.017 0.000 0.266 176 E C -0.927 175.679 176.600 0.010 0.000 1.031 176 E CA -0.596 55.808 56.400 0.007 0.000 0.911 176 E CB 0.990 30.688 29.700 -0.004 0.000 0.986 176 E HN 0.540 nan 8.360 nan 0.000 0.446 177 L N 6.035 127.276 121.223 0.030 0.000 2.261 177 L HA 0.222 4.552 4.340 -0.017 0.000 0.289 177 L C -0.296 176.577 176.870 0.005 0.000 1.059 177 L CA 0.057 54.913 54.840 0.026 0.000 0.816 177 L CB 0.535 42.621 42.059 0.046 0.000 1.191 177 L HN 0.472 nan 8.230 nan 0.000 0.431 178 R N 4.453 124.939 120.500 -0.022 0.000 2.755 178 R HA 0.182 4.512 4.340 -0.017 0.000 0.268 178 R C -0.452 175.826 176.300 -0.037 0.000 1.295 178 R CA -0.190 55.894 56.100 -0.027 0.000 1.379 178 R CB 0.249 30.525 30.300 -0.041 0.000 1.170 178 R HN 0.589 nan 8.270 nan 0.000 0.584 179 E N 3.448 123.638 120.200 -0.016 0.000 2.003 179 E HA 0.053 4.393 4.350 -0.017 0.000 0.279 179 E C -0.413 176.187 176.600 0.001 0.000 1.132 179 E CA -0.576 55.816 56.400 -0.014 0.000 0.888 179 E CB 0.427 30.139 29.700 0.019 0.000 1.056 179 E HN 0.354 nan 8.360 nan 0.000 0.399 180 I N 8.243 128.807 120.570 -0.010 0.000 2.845 180 I HA -0.051 4.109 4.170 -0.017 0.000 0.290 180 I C -1.711 174.413 176.117 0.011 0.000 1.202 180 I CA -0.847 60.453 61.300 -0.001 0.000 1.406 180 I CB 0.141 38.140 38.000 -0.002 0.000 1.383 180 I HN 0.477 nan 8.210 nan 0.000 0.549 181 P HA 0.009 nan 4.420 nan 0.000 0.269 181 P C -0.402 176.886 177.300 -0.021 0.000 1.209 181 P CA -0.207 62.893 63.100 -0.000 0.000 0.776 181 P CB 0.599 32.296 31.700 -0.005 0.000 0.876 182 M N 3.127 122.706 119.600 -0.035 0.000 2.238 182 M HA 0.169 4.638 4.480 -0.017 0.000 0.347 182 M C 0.958 177.209 176.300 -0.081 0.000 1.173 182 M CA 0.646 55.894 55.300 -0.086 0.000 1.147 182 M CB 0.333 32.877 32.600 -0.093 0.000 1.547 182 M HN 0.405 nan 8.290 nan 0.000 0.455 183 R N 2.864 123.301 120.500 -0.105 0.000 2.710 183 R HA 0.671 5.001 4.340 -0.017 0.000 0.270 183 R C -3.194 173.053 176.300 -0.088 0.000 1.021 183 R CA -1.971 54.083 56.100 -0.077 0.000 0.889 183 R CB 0.538 30.809 30.300 -0.049 0.000 1.243 183 R HN 0.226 nan 8.270 nan 0.000 0.464 184 P HA 0.084 nan 4.420 nan 0.000 0.264 184 P C 0.510 177.783 177.300 -0.044 0.000 1.193 184 P CA 1.430 64.496 63.100 -0.056 0.000 0.763 184 P CB 0.900 32.577 31.700 -0.038 0.000 0.810 185 G N 2.387 111.162 108.800 -0.041 0.000 2.205 185 G HA2 -0.289 3.661 3.960 -0.017 0.000 0.261 185 G HA3 -0.289 3.661 3.960 -0.017 0.000 0.261 185 G C 0.235 175.125 174.900 -0.017 0.000 0.980 185 G CA 0.376 45.467 45.100 -0.014 0.000 0.632 185 G HN 0.654 nan 8.290 nan 0.000 0.533 186 Q N -0.376 119.384 119.800 -0.068 0.000 3.825 186 Q HA 0.582 4.912 4.340 -0.017 0.000 0.218 186 Q C 0.944 176.819 176.000 -0.208 0.000 0.882 186 Q CA -0.500 55.261 55.803 -0.070 0.000 0.766 186 Q CB -0.015 28.707 28.738 -0.027 0.000 1.497 186 Q HN 0.287 nan 8.270 nan 0.000 0.428 187 L N 1.557 122.480 121.223 -0.500 0.000 2.599 187 L HA 0.266 4.596 4.340 -0.017 0.000 0.230 187 L C -0.499 175.728 176.870 -1.072 0.000 1.141 187 L CA 0.613 54.883 54.840 -0.950 0.000 0.877 187 L CB 0.138 41.408 42.059 -1.315 0.000 1.009 187 L HN 0.379 nan 8.230 nan 0.000 0.447 188 F N -2.392 117.593 119.950 0.059 0.000 2.824 188 F HA 0.341 4.858 4.527 -0.017 0.000 0.330 188 F C 0.092 175.917 175.800 0.041 0.000 1.175 188 F CA -1.251 56.783 58.000 0.058 0.000 0.974 188 F CB 0.955 39.998 39.000 0.072 0.000 1.430 188 F HN -0.369 nan 8.300 nan 0.000 0.507 189 M N 3.676 123.428 119.600 0.253 0.000 2.193 189 M HA 0.215 4.685 4.480 -0.017 0.000 0.342 189 M C -0.803 175.574 176.300 0.127 0.000 1.413 189 M CA -0.364 55.011 55.300 0.124 0.000 1.191 189 M CB -0.188 32.448 32.600 0.060 0.000 1.633 189 M HN 0.616 nan 8.290 nan 0.000 0.458 190 D N 5.571 126.034 120.400 0.105 0.000 2.312 190 D HA 0.266 4.896 4.640 -0.017 0.000 0.248 190 D C -2.355 173.970 176.300 0.043 0.000 1.086 190 D CA -1.623 52.430 54.000 0.088 0.000 0.948 190 D CB 0.585 41.436 40.800 0.084 0.000 1.162 190 D HN 0.304 nan 8.370 nan 0.000 0.446 191 P HA -0.195 nan 4.420 nan 0.000 0.217 191 P C 1.383 178.680 177.300 -0.005 0.000 1.151 191 P CA 1.670 64.777 63.100 0.011 0.000 0.849 191 P CB 0.183 31.897 31.700 0.023 0.000 0.787 192 K N -0.431 119.975 120.400 0.010 0.000 2.044 192 K HA -0.057 4.253 4.320 -0.017 0.000 0.204 192 K C 2.128 178.723 176.600 -0.008 0.000 1.049 192 K CA 1.089 57.380 56.287 0.007 0.000 0.945 192 K CB -0.048 32.463 32.500 0.018 0.000 0.724 192 K HN -0.056 nan 8.250 nan 0.000 0.440 193 R N 0.250 120.747 120.500 -0.005 0.000 2.148 193 R HA -0.006 4.324 4.340 -0.017 0.000 0.223 193 R C 2.292 178.568 176.300 -0.040 0.000 1.088 193 R CA 0.989 57.081 56.100 -0.014 0.000 0.985 193 R CB -0.167 30.131 30.300 -0.003 0.000 0.880 193 R HN 0.273 nan 8.270 nan 0.000 0.451 194 M N 0.570 120.140 119.600 -0.051 0.000 2.126 194 M HA -0.231 4.239 4.480 -0.017 0.000 0.259 194 M C 1.736 177.944 176.300 -0.154 0.000 1.073 194 M CA 1.813 57.056 55.300 -0.094 0.000 1.103 194 M CB -0.078 32.467 32.600 -0.092 0.000 1.284 194 M HN 0.084 nan 8.290 nan 0.000 0.420 195 I N 0.807 121.271 120.570 -0.175 0.000 2.145 195 I HA -0.342 3.818 4.170 -0.017 0.000 0.244 195 I C 2.154 178.152 176.117 -0.198 0.000 1.075 195 I CA 1.902 63.033 61.300 -0.282 0.000 1.332 195 I CB -1.576 36.337 38.000 -0.145 0.000 1.033 195 I HN 0.457 nan 8.210 nan 0.000 0.410 196 E N 0.155 120.308 120.200 -0.079 0.000 2.209 196 E HA -0.188 4.152 4.350 -0.017 0.000 0.196 196 E C 2.094 178.670 176.600 -0.041 0.000 0.993 196 E CA 1.299 57.682 56.400 -0.028 0.000 0.819 196 E CB -0.085 29.610 29.700 -0.009 0.000 0.745 196 E HN 0.543 nan 8.360 nan 0.000 0.477 197 A N -0.186 122.586 122.820 -0.081 0.000 2.178 197 A HA 0.029 4.339 4.320 -0.017 0.000 0.211 197 A C 0.866 178.392 177.584 -0.098 0.000 1.157 197 A CA -0.057 51.935 52.037 -0.075 0.000 0.780 197 A CB 0.091 19.044 19.000 -0.077 0.000 0.828 197 A HN 0.214 nan 8.150 nan 0.000 0.476 198 C N 1.809 121.004 119.300 -0.175 0.000 2.536 198 C HA 0.599 5.049 4.460 -0.017 0.000 0.396 198 C C -0.142 174.859 174.990 0.020 0.000 1.279 198 C CA -0.414 58.492 59.018 -0.187 0.000 2.148 198 C CB 0.147 27.575 27.740 -0.519 0.000 2.584 198 C HN 0.744 nan 8.230 nan 0.000 0.579 199 D N 0.147 120.600 120.400 0.089 0.000 2.692 199 D HA 0.173 4.803 4.640 -0.017 0.000 0.290 199 D C -0.016 176.397 176.300 0.188 0.000 1.281 199 D CA -0.698 53.407 54.000 0.175 0.000 0.804 199 D CB 0.134 41.004 40.800 0.117 0.000 1.331 199 D HN 0.372 nan 8.370 nan 0.000 0.432 200 E N -0.392 119.929 120.200 0.201 0.000 2.393 200 E HA -0.106 4.234 4.350 -0.017 0.000 0.201 200 E C 0.694 177.529 176.600 0.391 0.000 1.025 200 E CA 1.029 57.582 56.400 0.255 0.000 0.856 200 E CB -0.387 29.430 29.700 0.195 0.000 0.771 200 E HN 0.316 nan 8.360 nan 0.000 0.526 201 N N 0.175 119.031 118.700 0.259 0.000 2.280 201 N HA 0.005 4.735 4.740 -0.017 0.000 0.192 201 N C -0.409 174.910 175.510 -0.318 0.000 1.109 201 N CA 0.280 53.434 53.050 0.175 0.000 0.855 201 N CB 0.524 39.088 38.487 0.128 0.000 0.974 201 N HN 0.029 nan 8.380 nan 0.000 0.482 202 T N 2.205 116.659 114.554 -0.166 0.000 2.751 202 T HA 0.126 4.465 4.350 -0.017 0.000 0.290 202 T C 1.857 176.312 174.700 -0.408 0.000 0.919 202 T CA -0.280 61.667 62.100 -0.255 0.000 1.136 202 T CB 0.279 69.076 68.868 -0.118 0.000 0.875 202 T HN 0.261 nan 8.240 nan 0.000 0.532 203 I N 0.614 120.833 120.570 -0.585 0.000 3.291 203 I HA 0.405 4.565 4.170 -0.017 0.000 0.279 203 I C 0.918 176.963 176.117 -0.120 0.000 1.294 203 I CA 0.076 61.071 61.300 -0.508 0.000 1.428 203 I CB -0.198 37.550 38.000 -0.419 0.000 1.070 203 I HN 0.678 nan 8.210 nan 0.000 0.478 204 G N -0.092 108.637 108.800 -0.119 0.000 2.350 204 G HA2 0.356 4.305 3.960 -0.017 0.000 0.304 204 G HA3 0.356 4.305 3.960 -0.017 0.000 0.304 204 G C -1.614 173.213 174.900 -0.121 0.000 1.421 204 G CA -0.436 44.622 45.100 -0.070 0.000 0.934 204 G HN -0.009 nan 8.290 nan 0.000 0.632 205 V N -0.372 119.466 119.914 -0.125 0.000 2.628 205 V HA 0.741 4.851 4.120 -0.017 0.000 0.306 205 V C -0.187 175.786 176.094 -0.201 0.000 1.045 205 V CA -0.758 61.444 62.300 -0.165 0.000 0.905 205 V CB 1.840 33.576 31.823 -0.145 0.000 0.997 205 V HN 0.877 nan 8.190 nan 0.000 0.436 206 V N 6.172 125.914 119.914 -0.286 0.000 2.357 206 V HA 0.392 4.502 4.120 -0.017 0.000 0.281 206 V C -2.498 173.418 176.094 -0.297 0.000 1.015 206 V CA -1.504 60.574 62.300 -0.369 0.000 0.827 206 V CB 1.889 33.245 31.823 -0.780 0.000 1.018 206 V HN 0.754 nan 8.190 nan 0.000 0.432 207 P HA 0.320 nan 4.420 nan 0.000 0.290 207 P C -0.234 176.991 177.300 -0.125 0.000 1.276 207 P CA -0.207 62.812 63.100 -0.135 0.000 0.808 207 P CB 1.028 32.668 31.700 -0.099 0.000 0.966 208 T N 3.807 118.314 114.554 -0.078 0.000 2.737 208 T HA 0.183 4.523 4.350 -0.017 0.000 0.296 208 T C -0.120 174.587 174.700 0.011 0.000 0.922 208 T CA 0.177 62.257 62.100 -0.033 0.000 1.079 208 T CB -0.458 68.402 68.868 -0.014 0.000 0.892 208 T HN 0.179 nan 8.240 nan 0.000 0.514 209 F N 3.878 123.691 119.950 -0.228 0.000 2.626 209 F HA 0.500 5.017 4.527 -0.017 0.000 0.353 209 F C 1.020 176.764 175.800 -0.094 0.000 1.230 209 F CA -0.980 56.835 58.000 -0.308 0.000 1.298 209 F CB -0.643 37.969 39.000 -0.648 0.000 1.670 209 F HN 0.823 nan 8.300 nan 0.000 0.633 210 G N 2.943 111.684 108.800 -0.099 0.000 2.403 210 G HA2 -0.003 3.947 3.960 -0.017 0.000 0.393 210 G HA3 -0.003 3.947 3.960 -0.017 0.000 0.393 210 G C -1.324 173.516 174.900 -0.100 0.000 1.106 210 G CA -0.823 44.171 45.100 -0.177 0.000 1.305 210 G HN 0.344 nan 8.290 nan 0.000 0.628 211 V N 2.343 122.204 119.914 -0.088 0.000 2.508 211 V HA 0.259 4.369 4.120 -0.017 0.000 0.281 211 V C 2.004 178.072 176.094 -0.042 0.000 1.041 211 V CA 0.927 63.211 62.300 -0.026 0.000 1.016 211 V CB 1.030 32.920 31.823 0.110 0.000 0.984 211 V HN 0.793 nan 8.190 nan 0.000 0.478 212 T N 4.132 118.539 114.554 -0.244 0.000 2.684 212 T HA -0.199 4.141 4.350 -0.017 0.000 0.267 212 T C 1.490 176.096 174.700 -0.156 0.000 1.036 212 T CA 2.013 63.925 62.100 -0.314 0.000 1.148 212 T CB -0.359 68.095 68.868 -0.690 0.000 0.863 212 T HN 0.701 nan 8.240 nan 0.000 0.436 213 Y N 1.953 122.340 120.300 0.145 0.000 2.274 213 Y HA -0.055 4.485 4.550 -0.017 0.000 0.290 213 Y C 2.925 179.000 175.900 0.292 0.000 1.145 213 Y CA 1.093 59.312 58.100 0.198 0.000 1.203 213 Y CB -0.966 37.601 38.460 0.178 0.000 0.984 213 Y HN 0.459 nan 8.280 nan 0.000 0.533 214 T N -6.676 108.072 114.554 0.323 0.000 3.010 214 T HA 0.495 4.835 4.350 -0.017 0.000 0.252 214 T C 1.776 176.572 174.700 0.160 0.000 0.963 214 T CA 0.568 62.827 62.100 0.265 0.000 0.952 214 T CB 0.389 69.459 68.868 0.336 0.000 1.182 214 T HN 0.351 nan 8.240 nan 0.000 0.495 215 G N 2.002 110.861 108.800 0.098 0.000 2.232 215 G HA2 -0.201 3.748 3.960 -0.017 0.000 0.226 215 G HA3 -0.201 3.748 3.960 -0.017 0.000 0.226 215 G C -0.125 174.645 174.900 -0.216 0.000 0.996 215 G CA -0.167 44.911 45.100 -0.037 0.000 0.626 215 G HN 0.648 nan 8.290 nan 0.000 0.509 216 N N 0.625 119.218 118.700 -0.178 0.000 2.518 216 N HA 0.388 5.118 4.740 -0.017 0.000 0.266 216 N C -0.282 174.925 175.510 -0.505 0.000 1.196 216 N CA -0.007 52.806 53.050 -0.394 0.000 0.947 216 N CB 0.271 38.462 38.487 -0.493 0.000 1.098 216 N HN 0.165 nan 8.380 nan 0.000 0.450 217 Y N 0.727 120.662 120.300 -0.609 0.000 2.442 217 Y HA 0.030 4.569 4.550 -0.017 0.000 0.330 217 Y C 1.138 176.601 175.900 -0.729 0.000 1.129 217 Y CA -0.068 57.565 58.100 -0.778 0.000 1.365 217 Y CB 0.146 37.902 38.460 -1.174 0.000 1.233 217 Y HN 0.331 nan 8.280 nan 0.000 0.529 218 E N 3.634 123.674 120.200 -0.266 0.000 2.257 218 E HA 0.119 4.458 4.350 -0.017 0.000 0.278 218 E C -1.178 175.355 176.600 -0.112 0.000 1.049 218 E CA -0.202 56.104 56.400 -0.156 0.000 0.876 218 E CB 0.364 30.040 29.700 -0.039 0.000 1.035 218 E HN 0.356 nan 8.360 nan 0.000 0.419 219 F N 4.991 124.968 119.950 0.046 0.000 2.413 219 F HA 0.167 4.684 4.527 -0.017 0.000 0.359 219 F C -1.343 174.443 175.800 -0.024 0.000 1.122 219 F CA -2.101 55.919 58.000 0.035 0.000 1.160 219 F CB 0.776 39.796 39.000 0.034 0.000 1.146 219 F HN 0.429 nan 8.300 nan 0.000 0.514 220 P HA -0.251 nan 4.420 nan 0.000 0.216 220 P C 1.689 179.021 177.300 0.054 0.000 1.150 220 P CA 1.259 64.356 63.100 -0.004 0.000 0.843 220 P CB 0.138 31.774 31.700 -0.106 0.000 0.787 221 Q N -0.156 119.679 119.800 0.058 0.000 2.030 221 Q HA -0.149 4.180 4.340 -0.017 0.000 0.204 221 Q C -0.653 175.382 176.000 0.058 0.000 0.986 221 Q CA 2.767 58.587 55.803 0.029 0.000 0.843 221 Q CB -1.632 27.095 28.738 -0.018 0.000 0.904 221 Q HN 0.194 nan 8.270 nan 0.000 0.420 222 P HA -0.164 nan 4.420 nan 0.000 0.216 222 P C 1.052 178.387 177.300 0.059 0.000 1.150 222 P CA 1.249 64.376 63.100 0.045 0.000 0.837 222 P CB -0.142 31.580 31.700 0.036 0.000 0.786 223 L N -1.550 119.712 121.223 0.064 0.000 2.093 223 L HA -0.171 4.158 4.340 -0.017 0.000 0.208 223 L C 2.850 179.744 176.870 0.040 0.000 1.085 223 L CA 1.312 56.172 54.840 0.034 0.000 0.755 223 L CB -1.358 40.708 42.059 0.011 0.000 0.904 223 L HN 0.104 nan 8.230 nan 0.000 0.435 224 H N 1.031 120.087 119.070 -0.022 0.000 2.352 224 H HA -0.188 4.357 4.556 -0.017 0.000 0.299 224 H C 1.637 176.964 175.328 -0.001 0.000 1.097 224 H CA 1.958 57.993 56.048 -0.020 0.000 1.311 224 H CB 0.093 29.833 29.762 -0.037 0.000 1.377 224 H HN 0.367 nan 8.280 nan 0.000 0.504 225 D N 0.232 120.744 120.400 0.187 0.000 2.178 225 D HA -0.064 4.566 4.640 -0.017 0.000 0.202 225 D C 2.222 178.575 176.300 0.088 0.000 0.974 225 D CA 0.954 55.032 54.000 0.130 0.000 0.841 225 D CB -0.330 40.515 40.800 0.074 0.000 0.953 225 D HN 0.431 nan 8.370 nan 0.000 0.478 226 A N 1.131 123.989 122.820 0.062 0.000 1.877 226 A HA -0.124 4.186 4.320 -0.017 0.000 0.216 226 A C 2.389 180.013 177.584 0.067 0.000 1.186 226 A CA 0.910 52.977 52.037 0.051 0.000 0.620 226 A CB -0.822 18.185 19.000 0.012 0.000 0.822 226 A HN 0.179 nan 8.150 nan 0.000 0.443 227 L N -0.667 120.562 121.223 0.010 0.000 2.093 227 L HA -0.176 4.154 4.340 -0.017 0.000 0.208 227 L C 2.137 179.052 176.870 0.075 0.000 1.085 227 L CA 1.269 56.115 54.840 0.010 0.000 0.755 227 L CB -0.671 41.315 42.059 -0.122 0.000 0.904 227 L HN 0.302 nan 8.230 nan 0.000 0.435 228 D N 0.263 120.687 120.400 0.041 0.000 2.092 228 D HA -0.212 4.418 4.640 -0.017 0.000 0.193 228 D C 2.151 178.504 176.300 0.088 0.000 0.994 228 D CA 1.256 55.301 54.000 0.074 0.000 0.828 228 D CB -0.023 40.848 40.800 0.120 0.000 0.963 228 D HN 0.151 nan 8.370 nan 0.000 0.450 229 K N -0.567 119.893 120.400 0.100 0.000 2.057 229 K HA -0.140 4.170 4.320 -0.017 0.000 0.207 229 K C 2.164 178.830 176.600 0.110 0.000 1.049 229 K CA 0.623 56.964 56.287 0.090 0.000 0.931 229 K CB -0.268 32.285 32.500 0.089 0.000 0.714 229 K HN 0.065 nan 8.250 nan 0.000 0.440 230 F N 2.012 121.963 119.950 0.001 0.000 2.171 230 F HA -0.203 4.314 4.527 -0.017 0.000 0.300 230 F C 2.522 178.323 175.800 0.003 0.000 1.090 230 F CA 1.690 59.690 58.000 0.000 0.000 1.293 230 F CB -0.168 38.828 39.000 -0.005 0.000 1.013 230 F HN 0.141 nan 8.300 nan 0.000 0.486 231 Q N 0.088 119.940 119.800 0.086 0.000 2.124 231 Q HA -0.184 4.146 4.340 -0.017 0.000 0.202 231 Q C 2.273 178.229 176.000 -0.072 0.000 0.977 231 Q CA 1.555 57.352 55.803 -0.009 0.000 0.850 231 Q CB -0.327 28.439 28.738 0.047 0.000 0.901 231 Q HN 0.481 nan 8.270 nan 0.000 0.429 232 A N 0.892 123.689 122.820 -0.040 0.000 1.898 232 A HA -0.189 4.121 4.320 -0.017 0.000 0.216 232 A C 1.618 179.154 177.584 -0.080 0.000 1.181 232 A CA 1.710 53.722 52.037 -0.040 0.000 0.620 232 A CB -0.435 18.558 19.000 -0.011 0.000 0.819 232 A HN 0.459 nan 8.150 nan 0.000 0.442 233 D N -0.932 119.394 120.400 -0.123 0.000 2.183 233 D HA -0.071 4.559 4.640 -0.017 0.000 0.203 233 D C 1.909 178.084 176.300 -0.209 0.000 0.969 233 D CA 1.990 55.902 54.000 -0.147 0.000 0.842 233 D CB -0.163 40.553 40.800 -0.141 0.000 0.957 233 D HN 0.646 nan 8.370 nan 0.000 0.484 234 T N -4.618 109.743 114.554 -0.322 0.000 2.975 234 T HA 0.358 4.698 4.350 -0.017 0.000 0.261 234 T C 1.615 176.192 174.700 -0.205 0.000 0.984 234 T CA 0.668 62.571 62.100 -0.330 0.000 0.911 234 T CB 0.903 69.400 68.868 -0.619 0.000 1.127 234 T HN 0.132 nan 8.240 nan 0.000 0.514 235 G N 1.962 110.666 108.800 -0.160 0.000 2.153 235 G HA2 -0.211 3.739 3.960 -0.017 0.000 0.252 235 G HA3 -0.211 3.739 3.960 -0.017 0.000 0.252 235 G C 0.015 174.889 174.900 -0.044 0.000 0.994 235 G CA 0.319 45.372 45.100 -0.078 0.000 0.698 235 G HN 0.704 nan 8.290 nan 0.000 0.521 236 I N 0.757 121.286 120.570 -0.068 0.000 2.371 236 I HA 0.280 4.440 4.170 -0.017 0.000 0.290 236 I C -0.315 175.881 176.117 0.132 0.000 1.028 236 I CA -0.472 60.872 61.300 0.074 0.000 1.345 236 I CB 1.322 39.441 38.000 0.199 0.000 1.407 236 I HN -0.033 nan 8.210 nan 0.000 0.501 237 D N 8.238 128.717 120.400 0.132 0.000 2.473 237 D HA 0.424 5.054 4.640 -0.017 0.000 0.226 237 D C -0.520 175.857 176.300 0.128 0.000 1.089 237 D CA -0.250 53.819 54.000 0.114 0.000 0.883 237 D CB 0.526 41.376 40.800 0.083 0.000 1.029 237 D HN 0.273 nan 8.370 nan 0.000 0.517 238 I N 2.277 122.913 120.570 0.110 0.000 2.392 238 I HA 0.283 4.442 4.170 -0.017 0.000 0.295 238 I C 0.325 176.450 176.117 0.013 0.000 0.985 238 I CA -0.845 60.497 61.300 0.070 0.000 1.221 238 I CB 1.610 39.631 38.000 0.035 0.000 1.366 238 I HN 0.114 nan 8.210 nan 0.000 0.467 239 D N 5.818 126.236 120.400 0.029 0.000 2.268 239 D HA 0.617 5.247 4.640 -0.017 0.000 0.249 239 D C -0.490 175.808 176.300 -0.003 0.000 1.008 239 D CA -0.275 53.742 54.000 0.029 0.000 0.939 239 D CB 1.907 42.764 40.800 0.095 0.000 1.170 239 D HN 0.288 nan 8.370 nan 0.000 0.468 240 M N 0.476 120.076 119.600 0.000 0.000 2.535 240 M HA 0.343 4.813 4.480 -0.017 0.000 0.314 240 M C -0.916 175.394 176.300 0.017 0.000 1.153 240 M CA -0.751 54.531 55.300 -0.029 0.000 0.924 240 M CB 2.536 35.089 32.600 -0.077 0.000 1.710 240 M HN 0.341 nan 8.290 nan 0.000 0.451 241 H N 2.046 121.044 119.070 -0.120 0.000 2.782 241 H HA 0.502 5.047 4.556 -0.017 0.000 0.347 241 H C -1.694 173.534 175.328 -0.167 0.000 1.038 241 H CA -0.658 55.318 56.048 -0.121 0.000 1.255 241 H CB 1.144 30.873 29.762 -0.054 0.000 1.623 241 H HN 0.543 nan 8.280 nan 0.000 0.525 242 I N 4.141 124.304 120.570 -0.678 0.000 2.312 242 I HA 0.077 4.237 4.170 -0.017 0.000 0.291 242 I C 0.221 176.078 176.117 -0.433 0.000 1.031 242 I CA -0.406 60.620 61.300 -0.457 0.000 1.293 242 I CB 0.891 38.649 38.000 -0.403 0.000 1.403 242 I HN 0.748 nan 8.210 nan 0.000 0.484 243 D N 6.490 126.819 120.400 -0.119 0.000 2.470 243 D HA 0.257 4.886 4.640 -0.017 0.000 0.226 243 D C 0.623 176.911 176.300 -0.020 0.000 1.196 243 D CA -0.064 53.981 54.000 0.075 0.000 0.979 243 D CB 0.652 41.620 40.800 0.280 0.000 1.059 243 D HN 0.615 nan 8.370 nan 0.000 0.515 244 A N 3.186 125.941 122.820 -0.108 0.000 2.640 244 A HA 0.475 4.785 4.320 -0.017 0.000 0.282 244 A C 1.904 179.484 177.584 -0.006 0.000 1.357 244 A CA 0.337 52.290 52.037 -0.140 0.000 0.946 244 A CB -0.185 18.571 19.000 -0.407 0.000 1.065 244 A HN 0.533 nan 8.150 nan 0.000 0.541 245 A N 0.368 123.225 122.820 0.061 0.000 1.940 245 A HA -0.218 4.092 4.320 -0.017 0.000 0.221 245 A C 2.349 180.062 177.584 0.216 0.000 1.190 245 A CA 2.740 54.857 52.037 0.133 0.000 0.647 245 A CB -0.521 18.516 19.000 0.062 0.000 0.821 245 A HN 0.756 nan 8.150 nan 0.000 0.457 246 S N -1.640 114.149 115.700 0.150 0.000 2.566 246 S HA 0.232 4.692 4.470 -0.017 0.000 0.234 246 S C 2.086 176.751 174.600 0.109 0.000 1.075 246 S CA 0.568 58.919 58.200 0.252 0.000 0.926 246 S CB -0.918 62.440 63.200 0.263 0.000 0.811 246 S HN 0.719 nan 8.310 nan 0.000 0.518 247 G N 1.918 110.665 108.800 -0.087 0.000 2.450 247 G HA2 -0.012 3.938 3.960 -0.017 0.000 0.220 247 G HA3 -0.012 3.938 3.960 -0.017 0.000 0.220 247 G C 1.403 176.172 174.900 -0.219 0.000 1.130 247 G CA 0.835 45.750 45.100 -0.307 0.000 0.760 247 G HN 0.589 nan 8.290 nan 0.000 0.557 248 G N 0.076 108.801 108.800 -0.125 0.000 2.475 248 G HA2 -0.133 3.817 3.960 -0.017 0.000 0.220 248 G HA3 -0.133 3.817 3.960 -0.017 0.000 0.220 248 G C 1.097 176.005 174.900 0.014 0.000 1.125 248 G CA 0.626 45.672 45.100 -0.090 0.000 0.755 248 G HN 0.422 nan 8.290 nan 0.000 0.565 249 F N -0.681 119.534 119.950 0.442 0.000 2.683 249 F HA 0.464 4.982 4.527 -0.015 0.000 0.306 249 F C 1.660 177.825 175.800 0.608 0.000 1.102 249 F CA -0.413 57.926 58.000 0.566 0.000 1.244 249 F CB 0.455 39.836 39.000 0.635 0.000 1.029 249 F HN -0.021 nan 8.300 nan 0.000 0.545 250 L N -0.564 120.941 121.223 0.471 0.000 2.296 250 L HA 0.201 4.531 4.340 -0.017 0.000 0.193 250 L C 2.608 179.692 176.870 0.356 0.000 1.123 250 L CA 1.026 56.122 54.840 0.426 0.000 0.805 250 L CB -0.946 41.243 42.059 0.217 0.000 1.004 250 L HN 0.061 nan 8.230 nan 0.000 0.478 251 A N 0.561 123.480 122.820 0.165 0.000 1.908 251 A HA -0.105 4.205 4.320 -0.017 0.000 0.218 251 A C -0.223 177.465 177.584 0.174 0.000 1.181 251 A CA 1.750 53.871 52.037 0.140 0.000 0.627 251 A CB -1.905 17.076 19.000 -0.032 0.000 0.818 251 A HN 0.257 nan 8.150 nan 0.000 0.445 252 P HA -0.151 nan 4.420 nan 0.000 0.218 252 P C 0.743 177.873 177.300 -0.283 0.000 1.146 252 P CA 1.209 64.225 63.100 -0.140 0.000 0.813 252 P CB -0.131 31.294 31.700 -0.459 0.000 0.778 253 F N -1.407 118.674 119.950 0.219 0.000 2.274 253 F HA 0.009 4.527 4.527 -0.016 0.000 0.288 253 F C 2.118 178.020 175.800 0.170 0.000 1.069 253 F CA 0.655 58.770 58.000 0.192 0.000 1.343 253 F CB -1.470 37.676 39.000 0.243 0.000 1.089 253 F HN -0.267 nan 8.300 nan 0.000 0.517 254 V N -2.452 117.662 119.914 0.334 0.000 3.649 254 V HA 0.627 4.737 4.120 -0.017 0.000 0.275 254 V C 0.633 176.794 176.094 0.111 0.000 1.281 254 V CA 0.604 63.027 62.300 0.204 0.000 1.143 254 V CB -0.463 31.459 31.823 0.165 0.000 0.892 254 V HN 0.216 nan 8.190 nan 0.000 0.441 255 A N 0.673 123.571 122.820 0.130 0.000 3.367 255 A HA 0.545 4.854 4.320 -0.017 0.000 0.208 255 A C -1.506 176.159 177.584 0.134 0.000 1.043 255 A CA 0.010 52.112 52.037 0.110 0.000 1.079 255 A CB 0.048 19.113 19.000 0.108 0.000 1.314 255 A HN 0.313 nan 8.150 nan 0.000 0.668 256 P HA -0.177 nan 4.420 nan 0.000 0.225 256 P C 0.705 178.054 177.300 0.083 0.000 1.148 256 P CA 1.774 64.943 63.100 0.115 0.000 0.779 256 P CB -0.096 31.661 31.700 0.094 0.000 0.780 257 D N -0.373 120.069 120.400 0.068 0.000 2.269 257 D HA -0.089 4.541 4.640 -0.017 0.000 0.208 257 D C 0.980 177.313 176.300 0.055 0.000 0.963 257 D CA 0.214 54.236 54.000 0.037 0.000 0.864 257 D CB -0.772 40.045 40.800 0.029 0.000 0.936 257 D HN 0.157 nan 8.370 nan 0.000 0.505 258 I N 1.812 122.462 120.570 0.132 0.000 2.581 258 I HA 0.003 4.163 4.170 -0.017 0.000 0.285 258 I C -0.234 175.984 176.117 0.169 0.000 1.129 258 I CA -0.321 61.097 61.300 0.198 0.000 1.397 258 I CB 0.940 39.119 38.000 0.299 0.000 1.399 258 I HN -0.047 nan 8.210 nan 0.000 0.537 259 V N 8.371 128.312 119.914 0.044 0.000 2.353 259 V HA 0.134 4.243 4.120 -0.017 0.000 0.264 259 V C 0.527 176.540 176.094 -0.134 0.000 1.049 259 V CA -0.081 62.143 62.300 -0.127 0.000 0.896 259 V CB 0.279 32.008 31.823 -0.157 0.000 1.025 259 V HN 0.975 nan 8.190 nan 0.000 0.475 260 W N 3.606 124.663 121.300 -0.404 0.000 1.686 260 W HA 0.221 4.870 4.660 -0.017 0.000 0.209 260 W C -0.186 175.949 176.519 -0.640 0.000 0.828 260 W CA 0.161 57.132 57.345 -0.623 0.000 0.960 260 W CB -0.094 28.653 29.460 -1.189 0.000 0.883 260 W HN 0.622 nan 8.180 nan 0.000 0.533 261 D N 0.840 120.385 120.400 -1.425 0.000 2.541 261 D HA 0.222 4.852 4.640 -0.017 0.000 0.276 261 D C 0.777 176.594 176.300 -0.806 0.000 1.190 261 D CA -0.643 52.411 54.000 -1.576 0.000 1.095 261 D CB -0.374 39.339 40.800 -1.812 0.000 1.173 261 D HN -0.237 nan 8.370 nan 0.000 0.604 262 F N -0.530 119.155 119.950 -0.442 0.000 2.529 262 F HA 0.058 4.575 4.527 -0.017 0.000 0.297 262 F C 2.254 177.935 175.800 -0.199 0.000 1.114 262 F CA 0.480 58.347 58.000 -0.222 0.000 1.467 262 F CB -0.502 38.436 39.000 -0.102 0.000 1.096 262 F HN 0.070 nan 8.300 nan 0.000 0.586 263 R N -0.090 120.312 120.500 -0.164 0.000 2.241 263 R HA -0.035 4.295 4.340 -0.017 0.000 0.224 263 R C 0.221 176.402 176.300 -0.197 0.000 1.101 263 R CA 0.551 56.523 56.100 -0.214 0.000 0.995 263 R CB -0.233 29.842 30.300 -0.374 0.000 0.870 263 R HN 0.236 nan 8.270 nan 0.000 0.463 264 L N 2.053 123.153 121.223 -0.204 0.000 2.265 264 L HA 0.237 4.567 4.340 -0.017 0.000 0.289 264 L C -1.490 175.380 176.870 0.000 0.000 1.033 264 L CA -1.988 52.720 54.840 -0.220 0.000 0.814 264 L CB 1.629 43.549 42.059 -0.231 0.000 1.203 264 L HN -0.147 nan 8.230 nan 0.000 0.423 265 P HA -0.118 nan 4.420 nan 0.000 0.225 265 P C 1.175 178.605 177.300 0.217 0.000 1.148 265 P CA 1.049 64.238 63.100 0.149 0.000 0.779 265 P CB 0.227 31.998 31.700 0.119 0.000 0.780 266 R N -0.558 120.156 120.500 0.356 0.000 2.240 266 R HA 0.103 4.433 4.340 -0.017 0.000 0.203 266 R C 0.398 176.747 176.300 0.082 0.000 1.011 266 R CA 0.044 56.206 56.100 0.104 0.000 1.007 266 R CB -0.053 30.099 30.300 -0.247 0.000 0.911 266 R HN 0.010 nan 8.270 nan 0.000 0.468 267 V N 2.134 122.104 119.914 0.093 0.000 2.403 267 V HA -0.017 4.093 4.120 -0.017 0.000 0.265 267 V C 0.711 176.890 176.094 0.142 0.000 1.034 267 V CA 0.694 62.991 62.300 -0.005 0.000 1.036 267 V CB 1.076 32.774 31.823 -0.209 0.000 1.032 267 V HN 0.086 nan 8.190 nan 0.000 0.478 268 K N 2.654 123.156 120.400 0.169 0.000 2.361 268 K HA 0.182 4.492 4.320 -0.017 0.000 0.194 268 K C 0.352 177.194 176.600 0.404 0.000 1.032 268 K CA 0.282 56.752 56.287 0.305 0.000 1.048 268 K CB 0.529 33.189 32.500 0.267 0.000 0.842 268 K HN 0.824 nan 8.250 nan 0.000 0.526 269 S N -1.013 114.818 115.700 0.217 0.000 2.543 269 S HA 0.582 5.041 4.470 -0.017 0.000 0.274 269 S C -0.954 173.434 174.600 -0.353 0.000 1.149 269 S CA -1.104 57.139 58.200 0.071 0.000 0.866 269 S CB 1.189 64.332 63.200 -0.096 0.000 1.111 269 S HN -0.042 nan 8.310 nan 0.000 0.457 270 I N 1.830 122.159 120.570 -0.402 0.000 2.828 270 I HA 0.765 4.924 4.170 -0.017 0.000 0.302 270 I C -0.447 175.487 176.117 -0.305 0.000 1.101 270 I CA -0.310 60.581 61.300 -0.682 0.000 1.031 270 I CB 2.620 39.993 38.000 -1.044 0.000 1.231 270 I HN 0.990 nan 8.210 nan 0.000 0.427 271 S N 3.332 118.856 115.700 -0.294 0.000 2.546 271 S HA 0.991 5.451 4.470 -0.017 0.000 0.274 271 S C -0.967 173.723 174.600 0.148 0.000 1.121 271 S CA -0.683 57.586 58.200 0.115 0.000 0.887 271 S CB 2.220 65.553 63.200 0.222 0.000 1.094 271 S HN 0.966 nan 8.310 nan 0.000 0.474 272 A N 1.105 124.170 122.820 0.408 0.000 2.602 272 A HA 0.876 5.186 4.320 -0.017 0.000 0.290 272 A C -0.795 177.038 177.584 0.414 0.000 1.114 272 A CA -0.894 51.400 52.037 0.428 0.000 0.683 272 A CB 1.302 20.665 19.000 0.605 0.000 1.281 272 A HN 0.927 nan 8.150 nan 0.000 0.416 273 S N 0.173 116.091 115.700 0.363 0.000 2.429 273 S HA 0.458 4.918 4.470 -0.017 0.000 0.302 273 S C 1.368 176.120 174.600 0.254 0.000 1.115 273 S CA 0.021 58.300 58.200 0.131 0.000 1.095 273 S CB 1.397 64.642 63.200 0.075 0.000 0.987 273 S HN 1.278 nan 8.310 nan 0.000 0.474 274 G N 2.165 111.006 108.800 0.069 0.000 2.440 274 G HA2 -0.226 3.724 3.960 -0.017 0.000 0.218 274 G HA3 -0.226 3.724 3.960 -0.017 0.000 0.218 274 G C 0.989 175.901 174.900 0.019 0.000 1.154 274 G CA 0.638 45.777 45.100 0.065 0.000 0.767 274 G HN 0.947 nan 8.290 nan 0.000 0.552 275 H N -0.596 118.518 119.070 0.074 0.000 2.543 275 H HA 0.380 4.926 4.556 -0.018 0.000 0.269 275 H C 1.508 176.871 175.328 0.059 0.000 1.005 275 H CA 0.215 56.286 56.048 0.038 0.000 1.146 275 H CB 0.264 30.028 29.762 0.003 0.000 1.353 275 H HN 0.278 nan 8.280 nan 0.000 0.595 276 K N 0.561 121.141 120.400 0.301 0.000 3.946 276 K HA 0.177 4.487 4.320 -0.017 0.000 0.173 276 K C 0.439 177.086 176.600 0.078 0.000 1.146 276 K CA -0.280 56.155 56.287 0.246 0.000 1.694 276 K CB 0.180 32.935 32.500 0.425 0.000 2.333 276 K HN 0.047 nan 8.250 nan 0.000 0.498 277 F N 0.866 121.007 119.950 0.318 0.000 2.692 277 F HA 0.151 4.669 4.527 -0.015 0.000 0.303 277 F C 1.608 177.622 175.800 0.357 0.000 1.114 277 F CA -0.096 58.091 58.000 0.312 0.000 1.361 277 F CB 0.438 39.633 39.000 0.324 0.000 1.063 277 F HN 0.391 nan 8.300 nan 0.000 0.550 278 G N -0.603 108.367 108.800 0.285 0.000 2.880 278 G HA2 0.083 4.033 3.960 -0.017 0.000 0.209 278 G HA3 0.083 4.033 3.960 -0.017 0.000 0.209 278 G C 1.167 176.095 174.900 0.047 0.000 1.157 278 G CA 0.206 45.189 45.100 -0.194 0.000 0.779 278 G HN 0.449 nan 8.290 nan 0.000 0.539 279 L N -2.205 119.062 121.223 0.074 0.000 5.081 279 L HA -0.193 4.137 4.340 -0.017 0.000 0.423 279 L C 1.326 178.225 176.870 0.048 0.000 1.019 279 L CA -0.017 54.848 54.840 0.041 0.000 1.223 279 L CB -2.185 39.861 42.059 -0.021 0.000 1.940 279 L HN 0.351 nan 8.230 nan 0.000 0.675 280 A N 1.007 123.847 122.820 0.033 0.000 2.407 280 A HA 0.601 4.911 4.320 -0.017 0.000 0.248 280 A C -1.697 175.924 177.584 0.061 0.000 1.082 280 A CA -0.730 51.325 52.037 0.031 0.000 0.785 280 A CB 0.005 19.006 19.000 0.002 0.000 1.020 280 A HN 0.110 nan 8.150 nan 0.000 0.489 281 P HA 0.150 nan 4.420 nan 0.000 0.272 281 P C -0.161 177.167 177.300 0.046 0.000 1.223 281 P CA -0.190 62.920 63.100 0.017 0.000 0.784 281 P CB 0.391 32.065 31.700 -0.044 0.000 0.923 282 L N 1.166 122.401 121.223 0.020 0.000 2.714 282 L HA -0.062 4.268 4.340 -0.017 0.000 0.301 282 L C 1.569 178.483 176.870 0.075 0.000 1.248 282 L CA 1.650 56.488 54.840 -0.002 0.000 0.885 282 L CB -1.166 40.829 42.059 -0.107 0.000 1.143 282 L HN 0.916 nan 8.230 nan 0.000 0.500 283 G N 2.113 111.082 108.800 0.282 0.000 2.255 283 G HA2 -0.210 3.740 3.960 -0.017 0.000 0.239 283 G HA3 -0.210 3.740 3.960 -0.017 0.000 0.239 283 G C -0.424 174.465 174.900 -0.018 0.000 1.083 283 G CA -0.266 44.912 45.100 0.130 0.000 0.826 283 G HN 0.847 nan 8.290 nan 0.000 0.493 284 C N 0.667 119.915 119.300 -0.086 0.000 2.516 284 C HA 0.903 5.353 4.460 -0.017 0.000 0.338 284 C C 0.570 175.183 174.990 -0.628 0.000 1.132 284 C CA 0.572 59.350 59.018 -0.401 0.000 1.310 284 C CB 0.677 28.248 27.740 -0.281 0.000 1.898 284 C HN 1.564 nan 8.230 nan 0.000 0.452 285 G N 3.687 112.062 108.800 -0.707 0.000 2.574 285 G HA2 0.772 4.722 3.960 -0.017 0.000 0.299 285 G HA3 0.772 4.722 3.960 -0.017 0.000 0.299 285 G C -1.983 172.488 174.900 -0.715 0.000 1.298 285 G CA -0.547 44.221 45.100 -0.552 0.000 0.952 285 G HN 0.762 nan 8.290 nan 0.000 0.477 286 W N 0.307 121.694 121.300 0.144 0.000 2.785 286 W HA 0.593 5.242 4.660 -0.018 0.000 0.333 286 W C -0.626 176.028 176.519 0.225 0.000 1.062 286 W CA -0.989 56.477 57.345 0.202 0.000 1.233 286 W CB 2.569 32.194 29.460 0.275 0.000 1.413 286 W HN 0.407 nan 8.180 nan 0.000 0.489 287 V N 5.749 125.903 119.914 0.399 0.000 2.656 287 V HA 0.633 4.743 4.120 -0.017 0.000 0.307 287 V C -1.152 175.047 176.094 0.174 0.000 1.051 287 V CA -0.926 61.497 62.300 0.206 0.000 0.893 287 V CB 1.438 33.209 31.823 -0.087 0.000 0.999 287 V HN 0.415 nan 8.190 nan 0.000 0.426 288 I N 5.883 126.566 120.570 0.189 0.000 2.509 288 I HA 0.483 4.643 4.170 -0.017 0.000 0.293 288 I C -0.474 175.726 176.117 0.138 0.000 1.020 288 I CA -0.562 60.912 61.300 0.291 0.000 1.088 288 I CB 1.976 40.297 38.000 0.535 0.000 1.267 288 I HN 0.623 nan 8.210 nan 0.000 0.430 289 W N 4.709 126.198 121.300 0.314 0.000 2.516 289 W HA 0.355 5.004 4.660 -0.017 0.000 0.343 289 W C 1.448 177.929 176.519 -0.063 0.000 1.094 289 W CA -0.603 56.879 57.345 0.230 0.000 1.250 289 W CB 1.669 31.230 29.460 0.168 0.000 1.308 289 W HN 0.648 nan 8.180 nan 0.000 0.588 290 R N 0.683 121.259 120.500 0.126 0.000 2.115 290 R HA -0.135 4.194 4.340 -0.017 0.000 0.230 290 R C -0.424 175.789 176.300 -0.144 0.000 1.111 290 R CA 2.003 57.925 56.100 -0.296 0.000 0.976 290 R CB -0.008 30.316 30.300 0.039 0.000 0.870 290 R HN 0.593 nan 8.270 nan 0.000 0.445 291 D N -2.821 117.603 120.400 0.039 0.000 2.764 291 D HA 0.027 4.657 4.640 -0.017 0.000 0.293 291 D C -0.019 176.309 176.300 0.047 0.000 1.287 291 D CA -0.725 53.289 54.000 0.023 0.000 0.768 291 D CB 0.201 41.001 40.800 -0.000 0.000 1.288 291 D HN -0.197 nan 8.370 nan 0.000 0.426 292 E N 0.333 120.539 120.200 0.010 0.000 2.136 292 E HA -0.264 4.076 4.350 -0.017 0.000 0.208 292 E C 1.192 177.768 176.600 -0.039 0.000 1.035 292 E CA 1.902 58.288 56.400 -0.023 0.000 0.838 292 E CB -0.097 29.590 29.700 -0.023 0.000 0.748 292 E HN 0.657 nan 8.360 nan 0.000 0.459 293 E N -0.077 120.118 120.200 -0.007 0.000 2.418 293 E HA -0.006 4.334 4.350 -0.017 0.000 0.197 293 E C 1.806 178.417 176.600 0.019 0.000 1.026 293 E CA 0.502 56.900 56.400 -0.003 0.000 0.862 293 E CB 0.050 29.759 29.700 0.015 0.000 0.799 293 E HN 0.221 nan 8.360 nan 0.000 0.518 294 A N 0.833 123.688 122.820 0.059 0.000 2.014 294 A HA -0.026 4.284 4.320 -0.017 0.000 0.218 294 A C 1.056 178.625 177.584 -0.024 0.000 1.163 294 A CA 0.388 52.515 52.037 0.151 0.000 0.652 294 A CB 0.044 19.272 19.000 0.379 0.000 0.808 294 A HN 0.187 nan 8.150 nan 0.000 0.449 295 L N 1.014 122.060 121.223 -0.294 0.000 2.276 295 L HA 0.513 4.843 4.340 -0.017 0.000 0.286 295 L C -2.840 173.784 176.870 -0.409 0.000 1.024 295 L CA -2.571 51.891 54.840 -0.630 0.000 0.826 295 L CB 1.117 42.563 42.059 -1.021 0.000 1.211 295 L HN -0.134 nan 8.230 nan 0.000 0.422 296 P HA 0.098 nan 4.420 nan 0.000 0.267 296 P C 0.065 177.162 177.300 -0.338 0.000 1.205 296 P CA -0.148 62.813 63.100 -0.232 0.000 0.765 296 P CB 0.592 32.219 31.700 -0.122 0.000 0.828 297 Q N 2.148 121.811 119.800 -0.229 0.000 2.234 297 Q HA -0.190 4.140 4.340 -0.017 0.000 0.206 297 Q C 1.214 177.034 176.000 -0.300 0.000 0.980 297 Q CA 1.680 57.340 55.803 -0.239 0.000 0.869 297 Q CB -0.189 28.460 28.738 -0.149 0.000 0.912 297 Q HN 0.538 nan 8.270 nan 0.000 0.436 298 E N -0.016 120.018 120.200 -0.276 0.000 2.265 298 E HA -0.087 4.252 4.350 -0.017 0.000 0.196 298 E C 1.761 178.055 176.600 -0.510 0.000 0.996 298 E CA 0.564 56.786 56.400 -0.297 0.000 0.832 298 E CB -0.076 29.572 29.700 -0.086 0.000 0.756 298 E HN 0.319 nan 8.360 nan 0.000 0.491 299 L N -0.418 120.425 121.223 -0.632 0.000 2.354 299 L HA 0.105 4.435 4.340 -0.017 0.000 0.212 299 L C 0.385 176.997 176.870 -0.429 0.000 1.091 299 L CA -0.130 54.307 54.840 -0.672 0.000 0.828 299 L CB 0.256 41.619 42.059 -1.160 0.000 0.973 299 L HN -0.093 nan 8.230 nan 0.000 0.461 300 V N 1.055 120.696 119.914 -0.456 0.000 2.470 300 V HA 0.042 4.152 4.120 -0.017 0.000 0.276 300 V C -0.289 175.639 176.094 -0.277 0.000 1.040 300 V CA 0.090 62.267 62.300 -0.205 0.000 1.008 300 V CB 0.402 32.108 31.823 -0.195 0.000 0.990 300 V HN -0.038 nan 8.190 nan 0.000 0.477 301 F N 4.066 124.058 119.950 0.069 0.000 2.415 301 F HA 0.431 4.948 4.527 -0.017 0.000 0.348 301 F C 0.815 176.656 175.800 0.068 0.000 1.119 301 F CA -0.583 57.456 58.000 0.065 0.000 1.069 301 F CB 1.057 40.109 39.000 0.086 0.000 1.124 301 F HN 0.433 nan 8.300 nan 0.000 0.472 302 N N 3.302 122.122 118.700 0.200 0.000 2.444 302 N HA 0.335 5.065 4.740 -0.017 0.000 0.271 302 N C -0.919 174.698 175.510 0.179 0.000 1.069 302 N CA -0.144 52.995 53.050 0.149 0.000 0.965 302 N CB 1.966 40.507 38.487 0.090 0.000 1.092 302 N HN 0.390 nan 8.380 nan 0.000 0.476 303 V N -0.588 119.423 119.914 0.163 0.000 2.495 303 V HA 0.427 4.537 4.120 -0.017 0.000 0.298 303 V C -0.116 176.083 176.094 0.175 0.000 1.031 303 V CA -1.080 61.318 62.300 0.162 0.000 0.871 303 V CB 1.877 33.803 31.823 0.170 0.000 0.988 303 V HN 0.326 nan 8.190 nan 0.000 0.432 304 D N 3.875 124.368 120.400 0.156 0.000 2.389 304 D HA 0.437 5.066 4.640 -0.017 0.000 0.247 304 D C -0.399 176.036 176.300 0.226 0.000 1.128 304 D CA 0.694 54.787 54.000 0.155 0.000 0.884 304 D CB 1.149 41.999 40.800 0.084 0.000 1.194 304 D HN 0.851 nan 8.370 nan 0.000 0.441 305 Y N -0.744 119.562 120.300 0.009 0.000 2.805 305 Y HA 0.386 4.925 4.550 -0.017 0.000 0.323 305 Y C 0.431 176.327 175.900 -0.006 0.000 1.279 305 Y CA -1.013 57.086 58.100 -0.002 0.000 1.103 305 Y CB 0.111 38.562 38.460 -0.016 0.000 1.324 305 Y HN 0.167 nan 8.280 nan 0.000 0.498 306 L N 0.912 121.975 121.223 -0.267 0.000 2.056 306 L HA 0.079 4.408 4.340 -0.017 0.000 0.207 306 L C 1.763 178.325 176.870 -0.514 0.000 1.078 306 L CA 1.678 56.338 54.840 -0.300 0.000 0.749 306 L CB -0.408 41.581 42.059 -0.116 0.000 0.901 306 L HN 1.021 nan 8.230 nan 0.000 0.433 307 G N -0.654 107.577 108.800 -0.949 0.000 3.882 307 G HA2 0.462 4.412 3.960 -0.017 0.000 0.283 307 G HA3 0.462 4.412 3.960 -0.017 0.000 0.283 307 G C 0.456 174.963 174.900 -0.654 0.000 1.283 307 G CA 0.410 45.132 45.100 -0.630 0.000 1.402 307 G HN 0.512 nan 8.290 nan 0.000 0.618 308 G N 0.096 108.541 108.800 -0.591 0.000 2.451 308 G HA2 0.058 4.008 3.960 -0.017 0.000 0.208 308 G HA3 0.058 4.008 3.960 -0.017 0.000 0.208 308 G C -0.424 174.366 174.900 -0.184 0.000 1.248 308 G CA -0.163 44.777 45.100 -0.266 0.000 0.989 308 G HN 1.254 nan 8.290 nan 0.000 0.559 309 Q N -0.735 119.153 119.800 0.147 0.000 2.269 309 Q HA 0.718 5.048 4.340 -0.017 0.000 0.263 309 Q C -1.054 175.116 176.000 0.284 0.000 0.983 309 Q CA -0.981 55.004 55.803 0.304 0.000 0.777 309 Q CB 1.722 30.550 28.738 0.150 0.000 1.273 309 Q HN 0.710 nan 8.270 nan 0.000 0.440 310 I N 2.611 123.326 120.570 0.241 0.000 2.315 310 I HA 0.456 4.616 4.170 -0.017 0.000 0.291 310 I C 0.513 176.644 176.117 0.023 0.000 1.006 310 I CA -0.712 60.603 61.300 0.025 0.000 1.265 310 I CB 1.518 39.389 38.000 -0.216 0.000 1.387 310 I HN 0.836 nan 8.210 nan 0.000 0.475 311 G N 3.916 112.744 108.800 0.046 0.000 2.356 311 G HA2 0.549 4.498 3.960 -0.017 0.000 0.298 311 G HA3 0.549 4.498 3.960 -0.017 0.000 0.298 311 G C -0.229 174.725 174.900 0.089 0.000 1.145 311 G CA -0.249 44.896 45.100 0.074 0.000 0.850 311 G HN 0.585 nan 8.290 nan 0.000 0.487 312 T N -0.992 113.656 114.554 0.157 0.000 2.863 312 T HA 0.586 4.926 4.350 -0.017 0.000 0.285 312 T C -1.078 173.826 174.700 0.341 0.000 1.009 312 T CA -0.783 61.444 62.100 0.212 0.000 0.989 312 T CB 1.857 70.840 68.868 0.191 0.000 1.004 312 T HN 0.384 nan 8.240 nan 0.000 0.455 313 F N 2.852 122.895 119.950 0.156 0.000 2.453 313 F HA 0.742 5.259 4.527 -0.016 0.000 0.358 313 F C -0.568 175.368 175.800 0.226 0.000 1.129 313 F CA -1.433 56.653 58.000 0.144 0.000 1.200 313 F CB -0.175 38.821 39.000 -0.007 0.000 1.431 313 F HN 1.061 nan 8.300 nan 0.000 0.503 314 A N 4.765 127.612 122.820 0.045 0.000 2.539 314 A HA 0.588 4.898 4.320 -0.017 0.000 0.296 314 A C 0.207 177.801 177.584 0.017 0.000 1.073 314 A CA -0.611 51.413 52.037 -0.020 0.000 0.700 314 A CB 0.940 20.079 19.000 0.233 0.000 1.296 314 A HN 0.582 nan 8.150 nan 0.000 0.405 315 I N 0.610 121.161 120.570 -0.031 0.000 2.233 315 I HA -0.096 4.064 4.170 -0.017 0.000 0.243 315 I C 0.845 177.017 176.117 0.092 0.000 1.093 315 I CA 0.691 62.014 61.300 0.039 0.000 1.380 315 I CB -0.011 38.017 38.000 0.047 0.000 1.067 315 I HN 0.592 nan 8.210 nan 0.000 0.413 316 N N -0.199 118.553 118.700 0.087 0.000 2.445 316 N HA 0.134 4.864 4.740 -0.017 0.000 0.264 316 N C -0.000 175.693 175.510 0.305 0.000 1.227 316 N CA -0.059 53.068 53.050 0.128 0.000 0.963 316 N CB 1.553 40.051 38.487 0.019 0.000 1.188 316 N HN -0.055 nan 8.380 nan 0.000 0.491 317 F N 0.237 120.246 119.950 0.099 0.000 2.229 317 F HA 0.292 4.809 4.527 -0.016 0.000 0.199 317 F C 0.784 176.698 175.800 0.190 0.000 1.184 317 F CA -0.270 57.817 58.000 0.145 0.000 1.216 317 F CB -0.525 38.517 39.000 0.070 0.000 1.633 317 F HN 0.205 nan 8.300 nan 0.000 0.431 318 S N 1.870 117.662 115.700 0.154 0.000 2.558 318 S HA 0.438 4.898 4.470 -0.017 0.000 0.288 318 S C -0.652 174.000 174.600 0.088 0.000 1.318 318 S CA -0.125 58.109 58.200 0.057 0.000 1.056 318 S CB -0.130 63.124 63.200 0.089 0.000 0.853 318 S HN 0.508 nan 8.310 nan 0.000 0.505 319 R N 1.044 121.587 120.500 0.070 0.000 2.828 319 R HA 0.424 4.754 4.340 -0.017 0.000 0.280 319 R C -3.628 172.671 176.300 -0.001 0.000 1.020 319 R CA -1.740 54.368 56.100 0.013 0.000 0.855 319 R CB 0.108 30.383 30.300 -0.042 0.000 1.278 319 R HN 0.275 nan 8.270 nan 0.000 0.495 320 P HA 0.126 nan 4.420 nan 0.000 0.274 320 P C -0.355 176.912 177.300 -0.056 0.000 1.237 320 P CA -0.277 62.781 63.100 -0.069 0.000 0.793 320 P CB 1.341 32.994 31.700 -0.079 0.000 0.977 321 A N 1.647 124.437 122.820 -0.049 0.000 2.390 321 A HA 0.271 4.581 4.320 -0.017 0.000 0.232 321 A C 2.096 179.668 177.584 -0.019 0.000 1.233 321 A CA 0.867 52.910 52.037 0.010 0.000 0.907 321 A CB -1.086 17.931 19.000 0.028 0.000 0.967 321 A HN 0.572 nan 8.150 nan 0.000 0.512 322 G N 0.531 109.299 108.800 -0.053 0.000 2.574 322 G HA2 -0.368 3.581 3.960 -0.017 0.000 0.220 322 G HA3 -0.368 3.581 3.960 -0.017 0.000 0.220 322 G C 1.443 176.319 174.900 -0.040 0.000 1.173 322 G CA 1.585 46.655 45.100 -0.051 0.000 0.772 322 G HN 0.548 nan 8.290 nan 0.000 0.585 323 Q N -0.471 119.291 119.800 -0.064 0.000 2.119 323 Q HA 0.081 4.410 4.340 -0.017 0.000 0.201 323 Q C 2.821 178.803 176.000 -0.030 0.000 0.972 323 Q CA 0.928 56.693 55.803 -0.065 0.000 0.847 323 Q CB -0.359 28.312 28.738 -0.113 0.000 0.903 323 Q HN 0.351 nan 8.270 nan 0.000 0.433 324 V N 0.315 120.218 119.914 -0.018 0.000 2.343 324 V HA -0.249 3.861 4.120 -0.017 0.000 0.247 324 V C 1.913 178.092 176.094 0.142 0.000 1.051 324 V CA 1.568 63.927 62.300 0.098 0.000 1.036 324 V CB -0.325 31.588 31.823 0.150 0.000 0.654 324 V HN 0.346 nan 8.190 nan 0.000 0.451 325 I N 0.093 120.726 120.570 0.105 0.000 2.202 325 I HA -0.190 3.970 4.170 -0.017 0.000 0.242 325 I C 2.647 178.862 176.117 0.162 0.000 1.091 325 I CA 1.447 62.836 61.300 0.148 0.000 1.368 325 I CB -0.630 37.427 38.000 0.096 0.000 1.058 325 I HN 0.256 nan 8.210 nan 0.000 0.410 326 A N 0.249 123.117 122.820 0.081 0.000 1.917 326 A HA -0.337 3.973 4.320 -0.017 0.000 0.219 326 A C 2.254 179.905 177.584 0.112 0.000 1.182 326 A CA 2.322 54.408 52.037 0.082 0.000 0.633 326 A CB -0.790 18.219 19.000 0.015 0.000 0.819 326 A HN 0.478 nan 8.150 nan 0.000 0.448 327 Q N -1.546 118.275 119.800 0.035 0.000 2.096 327 Q HA -0.234 4.096 4.340 -0.017 0.000 0.204 327 Q C 1.863 177.668 176.000 -0.326 0.000 0.982 327 Q CA 2.357 58.072 55.803 -0.147 0.000 0.850 327 Q CB -0.632 28.077 28.738 -0.049 0.000 0.901 327 Q HN 0.696 nan 8.270 nan 0.000 0.422 328 Y N -0.126 120.067 120.300 -0.177 0.000 2.145 328 Y HA -0.278 4.261 4.550 -0.018 0.000 0.286 328 Y C 2.053 178.005 175.900 0.087 0.000 1.145 328 Y CA 1.817 59.889 58.100 -0.046 0.000 1.148 328 Y CB -0.978 37.528 38.460 0.076 0.000 0.981 328 Y HN 0.377 nan 8.280 nan 0.000 0.507 329 Y N 1.375 121.625 120.300 -0.083 0.000 2.040 329 Y HA -0.308 4.235 4.550 -0.011 0.000 0.275 329 Y C 2.295 178.150 175.900 -0.075 0.000 1.171 329 Y CA 2.476 60.511 58.100 -0.109 0.000 1.123 329 Y CB -0.637 37.806 38.460 -0.028 0.000 0.963 329 Y HN 0.139 nan 8.280 nan 0.000 0.493 330 E N -0.059 120.065 120.200 -0.127 0.000 2.070 330 E HA -0.207 4.133 4.350 -0.017 0.000 0.197 330 E C 2.186 178.828 176.600 0.070 0.000 1.004 330 E CA 1.490 57.797 56.400 -0.156 0.000 0.805 330 E CB -0.812 28.886 29.700 -0.002 0.000 0.744 330 E HN 0.465 nan 8.360 nan 0.000 0.451 331 F N 0.885 120.853 119.950 0.030 0.000 2.095 331 F HA -0.156 4.362 4.527 -0.015 0.000 0.298 331 F C 2.542 178.306 175.800 -0.060 0.000 1.104 331 F CA 0.625 58.671 58.000 0.077 0.000 1.232 331 F CB -1.172 37.862 39.000 0.056 0.000 0.987 331 F HN 0.020 nan 8.300 nan 0.000 0.475 332 L N 0.104 121.303 121.223 -0.040 0.000 2.056 332 L HA -0.193 4.136 4.340 -0.017 0.000 0.207 332 L C 2.744 179.533 176.870 -0.135 0.000 1.078 332 L CA 1.580 56.316 54.840 -0.174 0.000 0.749 332 L CB -0.383 41.438 42.059 -0.397 0.000 0.901 332 L HN 0.157 nan 8.230 nan 0.000 0.433 333 R N -0.274 120.090 120.500 -0.227 0.000 2.200 333 R HA -0.052 4.278 4.340 -0.017 0.000 0.208 333 R C 1.722 177.932 176.300 -0.151 0.000 1.033 333 R CA 0.780 56.739 56.100 -0.234 0.000 1.000 333 R CB 0.023 30.054 30.300 -0.449 0.000 0.906 333 R HN 0.350 nan 8.270 nan 0.000 0.462 334 L N 0.178 121.336 121.223 -0.108 0.000 2.356 334 L HA 0.303 4.633 4.340 -0.017 0.000 0.193 334 L C 1.139 178.033 176.870 0.040 0.000 1.087 334 L CA 0.604 55.403 54.840 -0.068 0.000 0.817 334 L CB -0.506 41.433 42.059 -0.200 0.000 1.035 334 L HN 0.470 nan 8.230 nan 0.000 0.482 335 G N 0.149 109.033 108.800 0.140 0.000 2.804 335 G HA2 -0.312 3.638 3.960 -0.017 0.000 0.230 335 G HA3 -0.312 3.638 3.960 -0.017 0.000 0.230 335 G C 0.383 175.364 174.900 0.135 0.000 1.386 335 G CA 0.334 45.502 45.100 0.112 0.000 0.875 335 G HN 0.216 nan 8.290 nan 0.000 0.557 336 R N -0.023 120.557 120.500 0.134 0.000 2.112 336 R HA -0.164 4.166 4.340 -0.017 0.000 0.242 336 R C 2.628 179.018 176.300 0.151 0.000 1.137 336 R CA 2.382 58.620 56.100 0.230 0.000 0.944 336 R CB -0.430 29.999 30.300 0.216 0.000 0.857 336 R HN 0.769 nan 8.270 nan 0.000 0.435 337 E N -0.542 119.718 120.200 0.099 0.000 2.049 337 E HA -0.206 4.134 4.350 -0.017 0.000 0.198 337 E C 2.001 178.624 176.600 0.038 0.000 1.007 337 E CA 1.726 58.167 56.400 0.068 0.000 0.809 337 E CB -0.313 29.413 29.700 0.044 0.000 0.749 337 E HN 0.455 nan 8.360 nan 0.000 0.450 338 G N -0.663 108.144 108.800 0.012 0.000 2.433 338 G HA2 -0.278 3.672 3.960 -0.017 0.000 0.216 338 G HA3 -0.278 3.672 3.960 -0.017 0.000 0.216 338 G C 1.235 176.073 174.900 -0.103 0.000 1.186 338 G CA 0.986 46.056 45.100 -0.050 0.000 0.779 338 G HN 0.327 nan 8.290 nan 0.000 0.543 339 Y N 1.537 121.667 120.300 -0.283 0.000 2.193 339 Y HA -0.162 4.378 4.550 -0.016 0.000 0.285 339 Y C 3.380 179.099 175.900 -0.302 0.000 1.166 339 Y CA 1.851 59.655 58.100 -0.493 0.000 1.181 339 Y CB -0.504 37.129 38.460 -1.379 0.000 0.976 339 Y HN 0.165 nan 8.280 nan 0.000 0.520 340 T N -0.313 114.242 114.554 0.003 0.000 2.652 340 T HA -0.237 4.103 4.350 -0.017 0.000 0.267 340 T C 1.836 176.600 174.700 0.107 0.000 1.039 340 T CA 1.918 64.112 62.100 0.156 0.000 1.153 340 T CB -0.255 68.723 68.868 0.182 0.000 0.863 340 T HN 0.194 nan 8.240 nan 0.000 0.428 341 K N 0.435 120.862 120.400 0.044 0.000 2.032 341 K HA -0.060 4.250 4.320 -0.017 0.000 0.209 341 K C 2.308 178.910 176.600 0.003 0.000 1.048 341 K CA 0.940 57.241 56.287 0.022 0.000 0.927 341 K CB -0.632 31.864 32.500 -0.008 0.000 0.712 341 K HN 0.114 nan 8.250 nan 0.000 0.441 342 V N 1.249 121.133 119.914 -0.050 0.000 2.220 342 V HA -0.291 3.819 4.120 -0.017 0.000 0.246 342 V C 2.326 178.430 176.094 0.018 0.000 1.049 342 V CA 1.704 63.959 62.300 -0.076 0.000 1.003 342 V CB -0.553 31.160 31.823 -0.184 0.000 0.634 342 V HN 0.343 nan 8.190 nan 0.000 0.444 343 Q N 0.117 119.975 119.800 0.096 0.000 2.112 343 Q HA -0.250 4.080 4.340 -0.017 0.000 0.206 343 Q C 2.037 178.167 176.000 0.216 0.000 0.987 343 Q CA 2.064 57.991 55.803 0.207 0.000 0.858 343 Q CB -1.016 27.942 28.738 0.366 0.000 0.905 343 Q HN 0.751 nan 8.270 nan 0.000 0.420 344 N N 0.111 118.946 118.700 0.224 0.000 2.149 344 N HA -0.144 4.586 4.740 -0.017 0.000 0.188 344 N C 1.584 177.192 175.510 0.163 0.000 1.019 344 N CA 1.160 54.353 53.050 0.239 0.000 0.857 344 N CB -0.090 38.496 38.487 0.164 0.000 0.997 344 N HN 0.315 nan 8.380 nan 0.000 0.426 345 A N -0.156 122.712 122.820 0.079 0.000 1.972 345 A HA -0.092 4.218 4.320 -0.017 0.000 0.219 345 A C 2.236 179.844 177.584 0.040 0.000 1.169 345 A CA 1.476 53.533 52.037 0.033 0.000 0.635 345 A CB -0.382 18.605 19.000 -0.021 0.000 0.810 345 A HN 0.223 nan 8.150 nan 0.000 0.446 346 S N -1.545 114.177 115.700 0.037 0.000 2.395 346 S HA -0.047 4.413 4.470 -0.017 0.000 0.225 346 S C 1.752 176.345 174.600 -0.011 0.000 1.027 346 S CA 0.939 59.148 58.200 0.014 0.000 0.965 346 S CB -0.502 62.703 63.200 0.009 0.000 0.812 346 S HN 0.638 nan 8.310 nan 0.000 0.482 347 Y N 2.550 122.897 120.300 0.077 0.000 2.224 347 Y HA -0.145 4.395 4.550 -0.016 0.000 0.289 347 Y C 2.588 178.516 175.900 0.047 0.000 1.146 347 Y CA 1.025 59.154 58.100 0.047 0.000 1.182 347 Y CB -0.614 37.867 38.460 0.035 0.000 0.983 347 Y HN 0.343 nan 8.280 nan 0.000 0.524 348 Q N -0.978 118.937 119.800 0.191 0.000 2.167 348 Q HA -0.133 4.197 4.340 -0.017 0.000 0.202 348 Q C 2.284 178.356 176.000 0.119 0.000 0.970 348 Q CA 1.636 57.513 55.803 0.123 0.000 0.855 348 Q CB -0.281 28.497 28.738 0.066 0.000 0.911 348 Q HN 0.331 nan 8.270 nan 0.000 0.438 349 V N 0.728 120.706 119.914 0.107 0.000 2.379 349 V HA -0.201 3.909 4.120 -0.017 0.000 0.245 349 V C 2.229 178.432 176.094 0.182 0.000 1.044 349 V CA 1.655 64.030 62.300 0.124 0.000 1.036 349 V CB -0.858 31.015 31.823 0.084 0.000 0.664 349 V HN 0.372 nan 8.190 nan 0.000 0.453 350 A N 0.298 123.210 122.820 0.153 0.000 1.858 350 A HA -0.126 4.184 4.320 -0.017 0.000 0.216 350 A C 2.466 180.110 177.584 0.100 0.000 1.190 350 A CA 2.175 54.291 52.037 0.132 0.000 0.617 350 A CB -0.979 18.084 19.000 0.105 0.000 0.827 350 A HN 0.550 nan 8.150 nan 0.000 0.443 351 A N -1.114 121.773 122.820 0.112 0.000 1.873 351 A HA -0.223 4.087 4.320 -0.017 0.000 0.218 351 A C 2.157 179.764 177.584 0.039 0.000 1.193 351 A CA 2.046 54.119 52.037 0.059 0.000 0.629 351 A CB -1.127 17.917 19.000 0.073 0.000 0.826 351 A HN 0.837 nan 8.150 nan 0.000 0.447 352 Y N 0.596 120.880 120.300 -0.027 0.000 2.053 352 Y HA -0.268 4.272 4.550 -0.017 0.000 0.277 352 Y C 2.082 177.941 175.900 -0.069 0.000 1.159 352 Y CA 2.077 60.147 58.100 -0.049 0.000 1.125 352 Y CB -0.587 37.848 38.460 -0.042 0.000 0.969 352 Y HN 0.240 nan 8.280 nan 0.000 0.492 353 L N -0.205 120.912 121.223 -0.178 0.000 1.990 353 L HA -0.345 3.985 4.340 -0.017 0.000 0.213 353 L C 2.832 179.545 176.870 -0.261 0.000 1.072 353 L CA 1.469 56.166 54.840 -0.237 0.000 0.755 353 L CB -1.340 40.707 42.059 -0.020 0.000 0.889 353 L HN 0.430 nan 8.230 nan 0.000 0.432 354 A N 0.213 122.925 122.820 -0.180 0.000 1.884 354 A HA -0.318 3.992 4.320 -0.017 0.000 0.219 354 A C 1.886 179.203 177.584 -0.444 0.000 1.197 354 A CA 2.554 54.419 52.037 -0.288 0.000 0.637 354 A CB -0.819 18.027 19.000 -0.255 0.000 0.827 354 A HN 0.425 nan 8.150 nan 0.000 0.450 355 D N -0.770 119.419 120.400 -0.350 0.000 2.144 355 D HA -0.081 4.549 4.640 -0.017 0.000 0.199 355 D C 2.056 178.170 176.300 -0.311 0.000 0.984 355 D CA 1.198 55.009 54.000 -0.315 0.000 0.834 355 D CB -0.147 40.518 40.800 -0.224 0.000 0.955 355 D HN 0.453 nan 8.370 nan 0.000 0.465 356 E N 0.179 120.135 120.200 -0.406 0.000 2.051 356 E HA 0.005 4.345 4.350 -0.017 0.000 0.189 356 E C 2.462 178.883 176.600 -0.299 0.000 0.979 356 E CA 0.197 56.367 56.400 -0.383 0.000 0.803 356 E CB -0.232 29.136 29.700 -0.552 0.000 0.761 356 E HN 0.350 nan 8.360 nan 0.000 0.451 357 I N 1.512 121.877 120.570 -0.341 0.000 2.335 357 I HA -0.277 3.883 4.170 -0.017 0.000 0.251 357 I C 2.445 178.566 176.117 0.007 0.000 1.129 357 I CA 0.981 62.072 61.300 -0.349 0.000 1.402 357 I CB -0.382 37.296 38.000 -0.537 0.000 1.069 357 I HN -0.011 nan 8.210 nan 0.000 0.424 358 A N 0.989 123.843 122.820 0.057 0.000 1.917 358 A HA -0.270 4.040 4.320 -0.017 0.000 0.219 358 A C 2.265 179.912 177.584 0.105 0.000 1.182 358 A CA 1.880 54.029 52.037 0.186 0.000 0.633 358 A CB -0.515 18.396 19.000 -0.149 0.000 0.819 358 A HN 0.374 nan 8.150 nan 0.000 0.448 359 K N -0.655 119.738 120.400 -0.013 0.000 2.439 359 K HA 0.129 4.439 4.320 -0.017 0.000 0.197 359 K C 1.297 177.889 176.600 -0.013 0.000 1.041 359 K CA 0.609 56.880 56.287 -0.028 0.000 0.970 359 K CB -0.131 32.332 32.500 -0.062 0.000 0.773 359 K HN 0.487 nan 8.250 nan 0.000 0.479 360 L N -0.770 120.465 121.223 0.021 0.000 2.513 360 L HA 0.173 4.503 4.340 -0.017 0.000 0.222 360 L C 1.025 177.907 176.870 0.020 0.000 1.096 360 L CA -0.100 54.770 54.840 0.051 0.000 0.857 360 L CB 0.506 42.604 42.059 0.066 0.000 1.026 360 L HN 0.121 nan 8.230 nan 0.000 0.469 361 G N -0.377 108.273 108.800 -0.250 0.000 2.663 361 G HA2 0.410 4.360 3.960 -0.017 0.000 0.299 361 G HA3 0.410 4.360 3.960 -0.017 0.000 0.299 361 G C -2.819 171.619 174.900 -0.769 0.000 1.372 361 G CA -0.421 44.286 45.100 -0.655 0.000 0.781 361 G HN -0.301 nan 8.290 nan 0.000 0.491 362 P HA 0.301 nan 4.420 nan 0.000 0.238 362 P C -1.490 175.671 177.300 -0.231 0.000 1.794 362 P CA -0.124 62.781 63.100 -0.325 0.000 1.088 362 P CB -0.376 31.202 31.700 -0.203 0.000 1.923 363 Y N 0.028 120.361 120.300 0.055 0.000 2.352 363 Y HA 0.406 4.946 4.550 -0.017 0.000 0.339 363 Y C 0.921 176.829 175.900 0.013 0.000 0.992 363 Y CA -1.529 56.568 58.100 -0.006 0.000 1.100 363 Y CB 1.788 40.133 38.460 -0.191 0.000 1.192 363 Y HN 0.244 nan 8.280 nan 0.000 0.458 364 E N 3.692 123.979 120.200 0.144 0.000 2.129 364 E HA 0.348 4.688 4.350 -0.017 0.000 0.268 364 E C -1.726 174.937 176.600 0.105 0.000 0.900 364 E CA -0.596 55.896 56.400 0.154 0.000 0.755 364 E CB 0.569 30.329 29.700 0.100 0.000 1.117 364 E HN 0.492 nan 8.360 nan 0.000 0.410 365 F N 5.298 125.334 119.950 0.143 0.000 2.390 365 F HA 0.261 4.778 4.527 -0.017 0.000 0.361 365 F C 1.246 177.119 175.800 0.121 0.000 1.124 365 F CA -0.353 57.735 58.000 0.146 0.000 1.149 365 F CB 0.662 39.714 39.000 0.087 0.000 1.160 365 F HN 0.587 nan 8.300 nan 0.000 0.501 366 I N 1.483 122.189 120.570 0.227 0.000 2.493 366 I HA -0.173 3.987 4.170 -0.017 0.000 0.254 366 I C 0.690 176.950 176.117 0.239 0.000 1.160 366 I CA 0.988 62.411 61.300 0.205 0.000 1.445 366 I CB 0.040 38.127 38.000 0.145 0.000 1.086 366 I HN 0.483 nan 8.210 nan 0.000 0.433 367 C N 0.523 119.982 119.300 0.264 0.000 2.716 367 C HA 0.315 4.765 4.460 -0.017 0.000 0.366 367 C C 1.120 176.243 174.990 0.221 0.000 1.073 367 C CA -0.320 58.816 59.018 0.197 0.000 1.260 367 C CB 0.620 28.444 27.740 0.140 0.000 1.755 367 C HN 0.471 nan 8.230 nan 0.000 0.475 368 T N 0.445 115.070 114.554 0.119 0.000 3.092 368 T HA 0.402 4.742 4.350 -0.017 0.000 0.258 368 T C 1.133 175.847 174.700 0.023 0.000 1.031 368 T CA 0.841 62.959 62.100 0.029 0.000 0.925 368 T CB 0.107 68.918 68.868 -0.095 0.000 1.036 368 T HN 2.358 nan 8.240 nan 0.000 0.544 369 G N 1.972 110.805 108.800 0.054 0.000 2.341 369 G HA2 -0.216 3.734 3.960 -0.017 0.000 0.278 369 G HA3 -0.216 3.734 3.960 -0.017 0.000 0.278 369 G C -0.289 174.696 174.900 0.142 0.000 1.111 369 G CA -0.602 44.561 45.100 0.105 0.000 0.982 369 G HN 0.691 nan 8.290 nan 0.000 0.502 370 R N -0.136 120.382 120.500 0.029 0.000 2.514 370 R HA 0.447 4.776 4.340 -0.017 0.000 0.301 370 R C -1.485 174.664 176.300 -0.252 0.000 0.962 370 R CA -2.115 53.941 56.100 -0.073 0.000 0.882 370 R CB 1.719 31.989 30.300 -0.050 0.000 1.143 370 R HN -0.005 nan 8.270 nan 0.000 0.452 371 P HA -0.249 nan 4.420 nan 0.000 0.218 371 P C 0.345 177.499 177.300 -0.242 0.000 1.150 371 P CA 1.468 64.080 63.100 -0.813 0.000 0.841 371 P CB 0.205 31.558 31.700 -0.578 0.000 0.784 372 D N -1.804 118.549 120.400 -0.079 0.000 2.349 372 D HA -0.026 4.604 4.640 -0.017 0.000 0.214 372 D C 1.240 177.710 176.300 0.283 0.000 1.063 372 D CA 0.484 54.556 54.000 0.119 0.000 0.847 372 D CB -0.276 40.568 40.800 0.073 0.000 0.933 372 D HN 0.247 nan 8.370 nan 0.000 0.513 373 E N -0.147 120.123 120.200 0.117 0.000 2.485 373 E HA 0.376 4.716 4.350 -0.017 0.000 0.213 373 E C 0.808 177.221 176.600 -0.312 0.000 0.923 373 E CA 0.115 56.582 56.400 0.111 0.000 1.054 373 E CB 1.431 31.160 29.700 0.049 0.000 1.077 373 E HN 0.313 nan 8.360 nan 0.000 0.509 374 G N 1.227 109.599 108.800 -0.714 0.000 2.336 374 G HA2 0.178 4.128 3.960 -0.017 0.000 0.286 374 G HA3 0.178 4.128 3.960 -0.017 0.000 0.286 374 G C -1.141 173.166 174.900 -0.988 0.000 1.269 374 G CA -0.686 43.515 45.100 -1.498 0.000 0.873 374 G HN 0.107 nan 8.290 nan 0.000 0.494 375 I N -1.014 119.108 120.570 -0.747 0.000 3.021 375 I HA 0.619 4.779 4.170 -0.017 0.000 0.303 375 I C -2.297 173.645 176.117 -0.292 0.000 1.044 375 I CA -2.159 58.853 61.300 -0.480 0.000 1.266 375 I CB 1.675 39.362 38.000 -0.521 0.000 1.447 375 I HN 0.126 nan 8.210 nan 0.000 0.593 376 P HA 0.275 nan 4.420 nan 0.000 0.249 376 P C -1.008 176.211 177.300 -0.134 0.000 1.737 376 P CA 0.142 62.975 63.100 -0.445 0.000 1.128 376 P CB -0.027 31.302 31.700 -0.617 0.000 1.942 377 A N 1.874 124.661 122.820 -0.055 0.000 2.556 377 A HA 0.718 5.028 4.320 -0.017 0.000 0.294 377 A C -1.169 176.450 177.584 0.059 0.000 1.091 377 A CA -0.627 51.404 52.037 -0.010 0.000 0.704 377 A CB 1.537 20.512 19.000 -0.042 0.000 1.300 377 A HN 0.098 nan 8.150 nan 0.000 0.406 378 V N -0.109 119.864 119.914 0.099 0.000 2.604 378 V HA 0.666 4.776 4.120 -0.017 0.000 0.305 378 V C -0.606 175.629 176.094 0.235 0.000 1.043 378 V CA -0.450 61.964 62.300 0.189 0.000 0.888 378 V CB 1.260 33.194 31.823 0.186 0.000 0.995 378 V HN 1.209 nan 8.190 nan 0.000 0.429 379 C N 7.066 126.550 119.300 0.307 0.000 2.811 379 C HA 0.892 5.342 4.460 -0.017 0.000 0.352 379 C C -1.361 173.753 174.990 0.206 0.000 1.098 379 C CA -0.720 58.413 59.018 0.191 0.000 1.295 379 C CB 0.396 28.203 27.740 0.112 0.000 1.758 379 C HN 0.946 nan 8.230 nan 0.000 0.488 380 F N 3.909 123.694 119.950 -0.274 0.000 2.741 380 F HA 0.813 5.329 4.527 -0.017 0.000 0.311 380 F C -1.170 174.414 175.800 -0.360 0.000 1.149 380 F CA -0.896 56.827 58.000 -0.461 0.000 0.930 380 F CB 0.926 39.282 39.000 -1.072 0.000 1.312 380 F HN 0.724 nan 8.300 nan 0.000 0.450 381 K N 1.607 121.842 120.400 -0.275 0.000 2.439 381 K HA 0.736 5.046 4.320 -0.017 0.000 0.260 381 K C -1.650 174.956 176.600 0.011 0.000 1.032 381 K CA -1.037 55.102 56.287 -0.247 0.000 0.882 381 K CB 2.338 34.724 32.500 -0.189 0.000 1.420 381 K HN 0.854 nan 8.250 nan 0.000 0.455 382 L N 1.701 122.938 121.223 0.023 0.000 2.439 382 L HA 0.246 4.576 4.340 -0.017 0.000 0.269 382 L C 0.589 177.480 176.870 0.036 0.000 1.179 382 L CA -0.525 54.374 54.840 0.098 0.000 0.828 382 L CB 0.443 42.520 42.059 0.029 0.000 1.106 382 L HN 0.625 nan 8.230 nan 0.000 0.467 383 K N 1.343 121.763 120.400 0.033 0.000 2.414 383 K HA -0.004 4.306 4.320 -0.017 0.000 0.272 383 K C -0.517 176.076 176.600 -0.013 0.000 0.993 383 K CA -0.484 55.809 56.287 0.010 0.000 0.964 383 K CB 0.381 32.882 32.500 0.001 0.000 0.925 383 K HN 0.430 nan 8.250 nan 0.000 0.487 384 D N 1.090 121.484 120.400 -0.010 0.000 2.488 384 D HA 0.028 4.657 4.640 -0.017 0.000 0.238 384 D C 1.210 177.496 176.300 -0.023 0.000 1.138 384 D CA 1.348 55.338 54.000 -0.017 0.000 0.873 384 D CB 0.679 41.472 40.800 -0.012 0.000 1.183 384 D HN 0.758 nan 8.370 nan 0.000 0.458 385 G N 1.924 110.707 108.800 -0.027 0.000 2.205 385 G HA2 -0.365 3.585 3.960 -0.017 0.000 0.269 385 G HA3 -0.365 3.585 3.960 -0.017 0.000 0.269 385 G C 0.491 175.366 174.900 -0.041 0.000 0.977 385 G CA 0.760 45.842 45.100 -0.030 0.000 0.652 385 G HN 0.532 nan 8.290 nan 0.000 0.539 386 E N 0.853 121.023 120.200 -0.050 0.000 2.259 386 E HA 0.492 4.831 4.350 -0.017 0.000 0.281 386 E C -0.559 175.982 176.600 -0.098 0.000 1.037 386 E CA -0.362 55.994 56.400 -0.072 0.000 0.854 386 E CB 0.778 30.430 29.700 -0.081 0.000 1.051 386 E HN 0.223 nan 8.360 nan 0.000 0.409 387 D N 4.592 124.929 120.400 -0.106 0.000 2.440 387 D HA 0.300 4.930 4.640 -0.017 0.000 0.239 387 D C -2.086 174.106 176.300 -0.180 0.000 1.084 387 D CA -1.971 51.948 54.000 -0.136 0.000 0.843 387 D CB 1.327 42.074 40.800 -0.088 0.000 1.097 387 D HN 0.223 nan 8.370 nan 0.000 0.531 388 P HA 0.311 nan 4.420 nan 0.000 0.266 388 P C 0.613 177.725 177.300 -0.314 0.000 1.381 388 P CA -0.186 62.700 63.100 -0.357 0.000 0.940 388 P CB 0.571 31.906 31.700 -0.609 0.000 1.435 389 G N 0.228 108.897 108.800 -0.219 0.000 2.147 389 G HA2 -0.223 3.727 3.960 -0.017 0.000 0.244 389 G HA3 -0.223 3.727 3.960 -0.017 0.000 0.244 389 G C -0.279 174.663 174.900 0.071 0.000 1.005 389 G CA 0.287 45.357 45.100 -0.049 0.000 0.713 389 G HN 0.554 nan 8.290 nan 0.000 0.515 390 Y N -2.202 118.131 120.300 0.055 0.000 2.592 390 Y HA 0.744 5.284 4.550 -0.017 0.000 0.334 390 Y C -0.024 175.915 175.900 0.065 0.000 1.136 390 Y CA -1.137 57.004 58.100 0.068 0.000 1.042 390 Y CB 0.353 38.861 38.460 0.079 0.000 1.325 390 Y HN 0.620 nan 8.280 nan 0.000 0.457 391 T N -0.546 114.171 114.554 0.271 0.000 2.934 391 T HA 0.414 4.754 4.350 -0.017 0.000 0.283 391 T C 0.767 175.624 174.700 0.262 0.000 1.005 391 T CA -0.936 61.284 62.100 0.200 0.000 1.041 391 T CB 1.233 70.222 68.868 0.202 0.000 1.042 391 T HN 0.849 nan 8.240 nan 0.000 0.505 392 L N 0.082 121.350 121.223 0.074 0.000 2.353 392 L HA -0.063 4.267 4.340 -0.017 0.000 0.220 392 L C 2.044 178.849 176.870 -0.109 0.000 1.133 392 L CA 1.161 55.966 54.840 -0.059 0.000 0.798 392 L CB -0.733 41.151 42.059 -0.293 0.000 0.922 392 L HN 0.702 nan 8.230 nan 0.000 0.445 393 Y N -0.128 120.178 120.300 0.009 0.000 2.263 393 Y HA -0.204 4.336 4.550 -0.017 0.000 0.292 393 Y C 2.433 178.342 175.900 0.016 0.000 1.130 393 Y CA 0.962 59.065 58.100 0.004 0.000 1.179 393 Y CB -0.384 38.084 38.460 0.013 0.000 0.998 393 Y HN 0.213 nan 8.280 nan 0.000 0.532 394 D N -0.318 120.211 120.400 0.215 0.000 2.219 394 D HA -0.118 4.512 4.640 -0.017 0.000 0.205 394 D C 2.125 178.452 176.300 0.046 0.000 0.970 394 D CA 0.824 54.908 54.000 0.142 0.000 0.851 394 D CB -0.211 40.698 40.800 0.182 0.000 0.943 394 D HN 0.304 nan 8.370 nan 0.000 0.488 395 L N 0.487 121.702 121.223 -0.015 0.000 2.095 395 L HA -0.040 4.290 4.340 -0.017 0.000 0.204 395 L C 2.257 179.041 176.870 -0.144 0.000 1.080 395 L CA 1.238 55.971 54.840 -0.179 0.000 0.759 395 L CB -0.540 41.328 42.059 -0.318 0.000 0.914 395 L HN -0.150 nan 8.230 nan 0.000 0.439 396 S N -0.798 114.859 115.700 -0.070 0.000 2.400 396 S HA -0.288 4.172 4.470 -0.017 0.000 0.232 396 S C 2.055 176.659 174.600 0.007 0.000 1.025 396 S CA 1.814 59.999 58.200 -0.026 0.000 0.993 396 S CB -0.430 62.782 63.200 0.020 0.000 0.808 396 S HN 0.670 nan 8.310 nan 0.000 0.478 397 E N -0.381 119.828 120.200 0.015 0.000 2.112 397 E HA -0.086 4.253 4.350 -0.017 0.000 0.190 397 E C 2.119 178.707 176.600 -0.020 0.000 0.979 397 E CA 0.420 56.829 56.400 0.014 0.000 0.814 397 E CB 0.002 29.718 29.700 0.027 0.000 0.762 397 E HN 0.276 nan 8.360 nan 0.000 0.460 398 R N 0.531 121.001 120.500 -0.050 0.000 2.092 398 R HA -0.061 4.269 4.340 -0.017 0.000 0.231 398 R C 2.417 178.687 176.300 -0.049 0.000 1.119 398 R CA 0.682 56.728 56.100 -0.090 0.000 0.970 398 R CB -1.018 29.216 30.300 -0.110 0.000 0.864 398 R HN 0.300 nan 8.270 nan 0.000 0.440 399 L N -0.011 121.194 121.223 -0.029 0.000 2.046 399 L HA -0.073 4.256 4.340 -0.017 0.000 0.208 399 L C 2.651 179.609 176.870 0.147 0.000 1.077 399 L CA 1.229 56.112 54.840 0.072 0.000 0.747 399 L CB -0.369 41.708 42.059 0.030 0.000 0.896 399 L HN 0.127 nan 8.230 nan 0.000 0.432 400 R N 0.272 120.820 120.500 0.080 0.000 2.159 400 R HA -0.146 4.184 4.340 -0.017 0.000 0.237 400 R C 2.169 178.487 176.300 0.030 0.000 1.131 400 R CA 1.056 57.196 56.100 0.066 0.000 0.982 400 R CB -0.160 30.165 30.300 0.042 0.000 0.868 400 R HN 0.342 nan 8.270 nan 0.000 0.453 401 L N -0.395 120.833 121.223 0.008 0.000 2.465 401 L HA -0.068 4.262 4.340 -0.017 0.000 0.224 401 L C 1.327 178.196 176.870 -0.002 0.000 1.145 401 L CA 0.979 55.806 54.840 -0.023 0.000 0.834 401 L CB 0.035 42.048 42.059 -0.077 0.000 0.944 401 L HN 0.070 nan 8.230 nan 0.000 0.451 402 R N -0.851 119.685 120.500 0.060 0.000 2.586 402 R HA 0.246 4.575 4.340 -0.017 0.000 0.336 402 R C 1.068 177.345 176.300 -0.039 0.000 1.060 402 R CA 0.491 56.643 56.100 0.086 0.000 1.079 402 R CB 0.825 31.264 30.300 0.231 0.000 1.317 402 R HN 0.237 nan 8.270 nan 0.000 0.568 403 G N 0.105 108.852 108.800 -0.087 0.000 2.217 403 G HA2 -0.259 3.691 3.960 -0.017 0.000 0.246 403 G HA3 -0.259 3.691 3.960 -0.017 0.000 0.246 403 G C -0.350 174.395 174.900 -0.258 0.000 0.990 403 G CA -0.289 44.671 45.100 -0.233 0.000 0.627 403 G HN 0.283 nan 8.290 nan 0.000 0.522 404 W N 0.913 122.224 121.300 0.020 0.000 2.316 404 W HA 0.670 5.321 4.660 -0.015 0.000 0.311 404 W C 0.483 177.002 176.519 -0.000 0.000 1.217 404 W CA -0.701 56.654 57.345 0.016 0.000 1.199 404 W CB 1.082 30.562 29.460 0.034 0.000 1.202 404 W HN 0.126 nan 8.180 nan 0.000 0.528 405 Q N 3.064 122.991 119.800 0.211 0.000 2.430 405 Q HA 0.413 4.743 4.340 -0.017 0.000 0.245 405 Q C -1.481 174.602 176.000 0.139 0.000 1.021 405 Q CA -0.326 55.559 55.803 0.137 0.000 0.867 405 Q CB 0.827 29.615 28.738 0.084 0.000 1.210 405 Q HN 0.384 nan 8.270 nan 0.000 0.487 406 V N 7.980 127.969 119.914 0.126 0.000 2.284 406 V HA 0.430 4.540 4.120 -0.017 0.000 0.274 406 V C -2.165 173.970 176.094 0.068 0.000 1.023 406 V CA -1.676 60.673 62.300 0.082 0.000 0.808 406 V CB 1.290 33.149 31.823 0.060 0.000 1.035 406 V HN 0.742 nan 8.190 nan 0.000 0.445 407 P HA 0.314 nan 4.420 nan 0.000 0.271 407 P C -0.563 176.783 177.300 0.077 0.000 1.220 407 P CA 0.145 63.345 63.100 0.166 0.000 0.768 407 P CB 1.432 33.297 31.700 0.275 0.000 0.848 408 A N 4.217 127.058 122.820 0.035 0.000 2.330 408 A HA 0.847 5.157 4.320 -0.017 0.000 0.327 408 A C -0.560 176.999 177.584 -0.041 0.000 1.155 408 A CA -0.489 51.407 52.037 -0.235 0.000 0.803 408 A CB 0.454 19.239 19.000 -0.358 0.000 1.208 408 A HN 0.563 nan 8.150 nan 0.000 0.477 409 F N -0.615 119.244 119.950 -0.151 0.000 2.789 409 F HA 0.814 5.330 4.527 -0.017 0.000 0.319 409 F C 0.024 175.766 175.800 -0.096 0.000 1.168 409 F CA -0.515 57.459 58.000 -0.044 0.000 0.934 409 F CB 0.985 39.972 39.000 -0.021 0.000 1.375 409 F HN 0.564 nan 8.300 nan 0.000 0.480 410 T N -0.123 114.578 114.554 0.245 0.000 2.929 410 T HA 0.734 5.074 4.350 -0.017 0.000 0.284 410 T C -0.366 174.429 174.700 0.159 0.000 1.014 410 T CA -0.809 61.347 62.100 0.095 0.000 1.051 410 T CB 1.360 70.276 68.868 0.081 0.000 1.028 410 T HN 0.745 nan 8.240 nan 0.000 0.485 411 L N 1.207 122.447 121.223 0.029 0.000 2.456 411 L HA 0.600 4.930 4.340 -0.017 0.000 0.257 411 L C 1.457 178.274 176.870 -0.089 0.000 1.162 411 L CA -0.993 53.830 54.840 -0.029 0.000 0.808 411 L CB 0.235 42.269 42.059 -0.042 0.000 1.136 411 L HN 0.978 nan 8.230 nan 0.000 0.466 412 G N -1.002 107.700 108.800 -0.164 0.000 2.535 412 G HA2 0.460 4.410 3.960 -0.017 0.000 0.282 412 G HA3 0.460 4.410 3.960 -0.017 0.000 0.282 412 G C 0.591 175.452 174.900 -0.066 0.000 1.350 412 G CA 0.103 45.128 45.100 -0.125 0.000 1.039 412 G HN 0.972 nan 8.290 nan 0.000 0.509 413 G N -0.092 108.686 108.800 -0.037 0.000 2.672 413 G HA2 -0.356 3.594 3.960 -0.017 0.000 0.332 413 G HA3 -0.356 3.594 3.960 -0.017 0.000 0.332 413 G C 1.006 175.892 174.900 -0.023 0.000 1.213 413 G CA 1.069 46.157 45.100 -0.019 0.000 0.980 413 G HN 0.725 nan 8.290 nan 0.000 0.548 414 E N 1.035 121.218 120.200 -0.028 0.000 2.476 414 E HA 0.458 4.798 4.350 -0.017 0.000 0.199 414 E C 2.138 178.718 176.600 -0.034 0.000 1.021 414 E CA 0.475 56.859 56.400 -0.026 0.000 0.907 414 E CB 0.481 30.168 29.700 -0.023 0.000 0.974 414 E HN 0.640 nan 8.360 nan 0.000 0.489 415 A N 1.303 124.095 122.820 -0.047 0.000 2.302 415 A HA 0.005 4.314 4.320 -0.017 0.000 0.219 415 A C 1.962 179.518 177.584 -0.046 0.000 1.243 415 A CA 0.414 52.418 52.037 -0.054 0.000 0.856 415 A CB -0.497 18.458 19.000 -0.075 0.000 0.893 415 A HN 0.144 nan 8.150 nan 0.000 0.491 416 T N -0.531 114.002 114.554 -0.034 0.000 2.869 416 T HA -0.197 4.143 4.350 -0.017 0.000 0.270 416 T C 1.534 176.227 174.700 -0.012 0.000 1.082 416 T CA 2.088 64.176 62.100 -0.021 0.000 1.123 416 T CB -0.453 68.406 68.868 -0.015 0.000 0.856 416 T HN 0.475 nan 8.240 nan 0.000 0.499 417 D N 0.119 120.508 120.400 -0.018 0.000 2.162 417 D HA 0.111 4.741 4.640 -0.017 0.000 0.203 417 D C 0.726 177.010 176.300 -0.027 0.000 0.967 417 D CA 0.323 54.314 54.000 -0.015 0.000 0.840 417 D CB -0.136 40.654 40.800 -0.018 0.000 0.972 417 D HN 0.486 nan 8.370 nan 0.000 0.482 418 I N 0.932 121.473 120.570 -0.049 0.000 2.529 418 I HA 0.033 4.193 4.170 -0.017 0.000 0.284 418 I C -0.077 175.966 176.117 -0.124 0.000 1.082 418 I CA -0.352 60.898 61.300 -0.082 0.000 1.406 418 I CB 1.672 39.618 38.000 -0.090 0.000 1.405 418 I HN -0.329 nan 8.210 nan 0.000 0.548 419 V N 7.103 126.904 119.914 -0.189 0.000 2.409 419 V HA 0.337 4.447 4.120 -0.017 0.000 0.291 419 V C 0.081 175.912 176.094 -0.438 0.000 1.020 419 V CA -0.588 61.518 62.300 -0.322 0.000 0.848 419 V CB 1.656 33.258 31.823 -0.370 0.000 0.990 419 V HN 0.550 nan 8.190 nan 0.000 0.430 420 V N 2.964 122.516 119.914 -0.604 0.000 2.975 420 V HA 0.757 4.867 4.120 -0.017 0.000 0.318 420 V C -0.360 175.183 176.094 -0.919 0.000 1.077 420 V CA -0.914 60.955 62.300 -0.719 0.000 1.000 420 V CB 1.986 33.441 31.823 -0.613 0.000 1.066 420 V HN 0.869 nan 8.190 nan 0.000 0.452 421 M N 3.194 122.195 119.600 -0.998 0.000 2.321 421 M HA 0.656 5.125 4.480 -0.017 0.000 0.315 421 M C -0.820 175.122 176.300 -0.597 0.000 1.052 421 M CA -0.690 54.102 55.300 -0.847 0.000 0.936 421 M CB 1.714 33.747 32.600 -0.944 0.000 1.639 421 M HN 0.996 nan 8.290 nan 0.000 0.433 422 R N 5.387 125.741 120.500 -0.242 0.000 2.513 422 R HA 0.676 5.005 4.340 -0.017 0.000 0.301 422 R C -2.152 174.172 176.300 0.040 0.000 0.968 422 R CA -0.488 55.599 56.100 -0.021 0.000 0.872 422 R CB 1.401 31.769 30.300 0.112 0.000 1.177 422 R HN 0.849 nan 8.270 nan 0.000 0.444 423 I N 5.033 125.641 120.570 0.063 0.000 2.355 423 I HA 0.309 4.469 4.170 -0.017 0.000 0.288 423 I C -0.122 175.965 176.117 -0.049 0.000 0.999 423 I CA -0.753 60.553 61.300 0.011 0.000 1.163 423 I CB 1.848 39.882 38.000 0.056 0.000 1.316 423 I HN 0.469 nan 8.210 nan 0.000 0.454 424 M N 5.143 124.657 119.600 -0.144 0.000 2.188 424 M HA 0.296 4.766 4.480 -0.017 0.000 0.357 424 M C -0.913 175.299 176.300 -0.146 0.000 1.204 424 M CA -0.314 54.870 55.300 -0.194 0.000 1.095 424 M CB 1.268 33.635 32.600 -0.389 0.000 1.604 424 M HN 0.552 nan 8.290 nan 0.000 0.464 425 C N 5.416 124.712 119.300 -0.006 0.000 2.239 425 C HA 0.575 5.025 4.460 -0.017 0.000 0.323 425 C C 0.634 175.696 174.990 0.120 0.000 1.205 425 C CA -0.854 58.239 59.018 0.124 0.000 1.584 425 C CB -0.376 27.490 27.740 0.210 0.000 2.201 425 C HN 0.869 nan 8.230 nan 0.000 0.475 426 R N 1.999 122.520 120.500 0.035 0.000 2.943 426 R HA 0.674 5.004 4.340 -0.017 0.000 0.246 426 R C -0.149 176.127 176.300 -0.041 0.000 1.201 426 R CA -0.933 55.112 56.100 -0.092 0.000 1.056 426 R CB 0.887 31.017 30.300 -0.284 0.000 1.243 426 R HN 0.614 nan 8.270 nan 0.000 0.498 427 R N -0.409 120.018 120.500 -0.122 0.000 2.538 427 R HA 0.143 4.473 4.340 -0.017 0.000 0.282 427 R C 0.428 176.620 176.300 -0.180 0.000 1.009 427 R CA 1.874 57.874 56.100 -0.167 0.000 1.063 427 R CB -0.066 30.118 30.300 -0.193 0.000 0.945 427 R HN 0.947 nan 8.270 nan 0.000 0.414 428 G N 3.612 112.220 108.800 -0.320 0.000 2.284 428 G HA2 -0.282 3.668 3.960 -0.017 0.000 0.216 428 G HA3 -0.282 3.668 3.960 -0.017 0.000 0.216 428 G C -0.119 174.708 174.900 -0.121 0.000 1.009 428 G CA 0.008 44.923 45.100 -0.308 0.000 0.625 428 G HN 0.586 nan 8.290 nan 0.000 0.501 429 F N 4.315 124.166 119.950 -0.164 0.000 2.605 429 F HA 0.562 5.078 4.527 -0.018 0.000 0.352 429 F C 0.546 176.395 175.800 0.081 0.000 1.236 429 F CA -1.078 56.886 58.000 -0.060 0.000 1.267 429 F CB -0.011 38.988 39.000 -0.003 0.000 1.632 429 F HN 0.057 nan 8.300 nan 0.000 0.639 430 E N 2.799 122.997 120.200 -0.004 0.000 2.351 430 E HA 0.045 4.385 4.350 -0.017 0.000 0.255 430 E C 1.308 177.816 176.600 -0.153 0.000 1.188 430 E CA -0.428 55.960 56.400 -0.019 0.000 0.940 430 E CB 0.620 30.377 29.700 0.096 0.000 1.094 430 E HN 0.537 nan 8.360 nan 0.000 0.474 431 M N 1.281 120.782 119.600 -0.164 0.000 2.089 431 M HA -0.225 4.245 4.480 -0.017 0.000 0.257 431 M C 1.054 177.217 176.300 -0.227 0.000 1.071 431 M CA 1.784 56.946 55.300 -0.230 0.000 1.096 431 M CB -0.416 32.037 32.600 -0.245 0.000 1.330 431 M HN 0.382 nan 8.290 nan 0.000 0.403 432 D N -0.918 119.343 120.400 -0.231 0.000 2.133 432 D HA -0.170 4.460 4.640 -0.017 0.000 0.195 432 D C 1.870 177.972 176.300 -0.329 0.000 0.997 432 D CA 1.598 55.402 54.000 -0.327 0.000 0.840 432 D CB -0.317 40.183 40.800 -0.500 0.000 0.947 432 D HN 0.425 nan 8.370 nan 0.000 0.452 433 F N 1.252 121.125 119.950 -0.128 0.000 2.118 433 F HA 0.056 4.572 4.527 -0.018 0.000 0.293 433 F C 2.604 178.344 175.800 -0.099 0.000 1.102 433 F CA 0.621 58.627 58.000 0.010 0.000 1.247 433 F CB -0.942 38.106 39.000 0.079 0.000 1.017 433 F HN -0.126 nan 8.300 nan 0.000 0.475 434 A N 0.247 122.834 122.820 -0.388 0.000 1.954 434 A HA -0.304 4.006 4.320 -0.017 0.000 0.222 434 A C 2.237 179.847 177.584 0.044 0.000 1.199 434 A CA 2.265 54.183 52.037 -0.197 0.000 0.657 434 A CB -0.816 18.078 19.000 -0.177 0.000 0.823 434 A HN 0.360 nan 8.150 nan 0.000 0.463 435 E N -0.943 119.274 120.200 0.028 0.000 2.051 435 E HA -0.168 4.172 4.350 -0.017 0.000 0.192 435 E C 2.012 178.657 176.600 0.075 0.000 0.991 435 E CA 1.270 57.710 56.400 0.066 0.000 0.799 435 E CB -0.466 29.230 29.700 -0.007 0.000 0.748 435 E HN 0.507 nan 8.360 nan 0.000 0.449 436 L N 1.432 122.725 121.223 0.117 0.000 2.046 436 L HA -0.116 4.213 4.340 -0.017 0.000 0.208 436 L C 2.302 179.281 176.870 0.180 0.000 1.077 436 L CA 1.326 56.298 54.840 0.221 0.000 0.747 436 L CB -1.083 41.207 42.059 0.386 0.000 0.896 436 L HN 0.150 nan 8.230 nan 0.000 0.432 437 L N -1.067 120.132 121.223 -0.039 0.000 1.978 437 L HA -0.319 4.011 4.340 -0.017 0.000 0.218 437 L C 2.623 179.380 176.870 -0.187 0.000 1.075 437 L CA 2.115 56.616 54.840 -0.564 0.000 0.767 437 L CB -0.394 41.311 42.059 -0.591 0.000 0.890 437 L HN 0.329 nan 8.230 nan 0.000 0.434 438 L N -0.292 120.894 121.223 -0.061 0.000 2.013 438 L HA -0.317 4.013 4.340 -0.017 0.000 0.212 438 L C 2.509 179.407 176.870 0.046 0.000 1.073 438 L CA 1.805 56.633 54.840 -0.021 0.000 0.753 438 L CB -0.500 41.536 42.059 -0.038 0.000 0.890 438 L HN 0.354 nan 8.230 nan 0.000 0.432 439 E N -0.247 119.990 120.200 0.061 0.000 2.085 439 E HA -0.243 4.096 4.350 -0.017 0.000 0.194 439 E C 1.808 178.472 176.600 0.106 0.000 0.994 439 E CA 1.461 57.913 56.400 0.086 0.000 0.801 439 E CB 0.012 29.768 29.700 0.094 0.000 0.743 439 E HN 0.441 nan 8.360 nan 0.000 0.453 440 D N -0.575 119.892 120.400 0.112 0.000 2.178 440 D HA -0.156 4.473 4.640 -0.017 0.000 0.202 440 D C 1.569 177.908 176.300 0.065 0.000 0.974 440 D CA 0.752 54.821 54.000 0.116 0.000 0.841 440 D CB -0.170 40.754 40.800 0.207 0.000 0.953 440 D HN 0.204 nan 8.370 nan 0.000 0.478 441 Y N 1.857 122.109 120.300 -0.081 0.000 2.114 441 Y HA -0.174 4.365 4.550 -0.017 0.000 0.284 441 Y C 2.198 178.082 175.900 -0.028 0.000 1.143 441 Y CA 1.523 59.578 58.100 -0.075 0.000 1.135 441 Y CB 0.024 38.424 38.460 -0.099 0.000 0.980 441 Y HN -0.167 nan 8.280 nan 0.000 0.499 442 K N -0.333 120.219 120.400 0.254 0.000 2.032 442 K HA -0.232 4.078 4.320 -0.017 0.000 0.209 442 K C 2.327 179.000 176.600 0.122 0.000 1.048 442 K CA 1.335 57.723 56.287 0.169 0.000 0.927 442 K CB -0.508 32.057 32.500 0.109 0.000 0.712 442 K HN 0.372 nan 8.250 nan 0.000 0.441 443 A N 1.273 124.157 122.820 0.107 0.000 1.865 443 A HA -0.216 4.094 4.320 -0.017 0.000 0.217 443 A C 2.267 179.915 177.584 0.107 0.000 1.191 443 A CA 2.224 54.325 52.037 0.106 0.000 0.623 443 A CB -0.754 18.306 19.000 0.100 0.000 0.826 443 A HN 0.235 nan 8.150 nan 0.000 0.444 444 S N -0.089 115.638 115.700 0.045 0.000 2.370 444 S HA -0.122 4.338 4.470 -0.017 0.000 0.226 444 S C 1.832 176.434 174.600 0.004 0.000 1.033 444 S CA 1.501 59.697 58.200 -0.006 0.000 1.011 444 S CB -0.519 62.599 63.200 -0.137 0.000 0.852 444 S HN 0.482 nan 8.310 nan 0.000 0.457 445 L N 1.448 122.659 121.223 -0.021 0.000 2.012 445 L HA -0.172 4.158 4.340 -0.017 0.000 0.210 445 L C 2.613 179.535 176.870 0.086 0.000 1.073 445 L CA 1.518 56.351 54.840 -0.010 0.000 0.748 445 L CB -0.479 41.623 42.059 0.073 0.000 0.891 445 L HN 0.291 nan 8.230 nan 0.000 0.431 446 K N -0.576 119.889 120.400 0.109 0.000 2.063 446 K HA -0.279 4.031 4.320 -0.017 0.000 0.208 446 K C 2.297 178.976 176.600 0.132 0.000 1.048 446 K CA 1.792 58.143 56.287 0.106 0.000 0.928 446 K CB -0.346 32.215 32.500 0.101 0.000 0.713 446 K HN 0.157 nan 8.250 nan 0.000 0.442 447 Y N 1.467 121.819 120.300 0.087 0.000 2.070 447 Y HA -0.236 4.305 4.550 -0.016 0.000 0.280 447 Y C 1.932 177.961 175.900 0.215 0.000 1.148 447 Y CA 1.925 60.127 58.100 0.170 0.000 1.125 447 Y CB -0.257 38.270 38.460 0.112 0.000 0.975 447 Y HN 0.009 nan 8.280 nan 0.000 0.492 448 L N -0.934 120.477 121.223 0.313 0.000 2.127 448 L HA -0.265 4.065 4.340 -0.017 0.000 0.211 448 L C 2.790 179.748 176.870 0.147 0.000 1.089 448 L CA 1.607 56.584 54.840 0.228 0.000 0.757 448 L CB -0.803 41.360 42.059 0.173 0.000 0.899 448 L HN 0.218 nan 8.230 nan 0.000 0.434 449 S N -0.305 115.460 115.700 0.108 0.000 2.355 449 S HA -0.187 4.273 4.470 -0.017 0.000 0.222 449 S C 1.609 176.182 174.600 -0.045 0.000 1.031 449 S CA 1.500 59.736 58.200 0.060 0.000 0.993 449 S CB -0.165 63.070 63.200 0.059 0.000 0.859 449 S HN 0.407 nan 8.310 nan 0.000 0.453 450 D N 0.230 120.542 120.400 -0.146 0.000 2.310 450 D HA 0.030 4.660 4.640 -0.017 0.000 0.212 450 D C -0.143 175.745 176.300 -0.685 0.000 0.965 450 D CA 0.876 54.632 54.000 -0.408 0.000 0.879 450 D CB -0.114 40.380 40.800 -0.510 0.000 0.921 450 D HN 0.574 nan 8.370 nan 0.000 0.510 451 H N -1.490 117.466 119.070 -0.190 0.000 2.569 451 H HA 0.226 4.771 4.556 -0.017 0.000 0.247 451 H C -1.826 173.481 175.328 -0.034 0.000 1.346 451 H CA -1.346 54.612 56.048 -0.149 0.000 1.502 451 H CB 1.434 31.035 29.762 -0.268 0.000 1.512 451 H HN -0.092 nan 8.280 nan 0.000 0.502 452 P HA -0.104 nan 4.420 nan 0.000 0.226 452 P C 0.798 178.142 177.300 0.074 0.000 1.153 452 P CA 0.828 63.964 63.100 0.061 0.000 0.777 452 P CB 0.376 32.092 31.700 0.026 0.000 0.794 453 K N -0.422 120.025 120.400 0.078 0.000 2.442 453 K HA 0.011 4.321 4.320 -0.017 0.000 0.198 453 K C 1.642 178.291 176.600 0.081 0.000 1.042 453 K CA 0.592 56.921 56.287 0.069 0.000 0.958 453 K CB -0.476 32.063 32.500 0.065 0.000 0.766 453 K HN 0.239 nan 8.250 nan 0.000 0.474 454 L N 1.119 122.408 121.223 0.109 0.000 2.552 454 L HA -0.030 4.300 4.340 -0.017 0.000 0.227 454 L C 1.084 178.021 176.870 0.113 0.000 1.146 454 L CA 0.140 55.050 54.840 0.117 0.000 0.858 454 L CB 0.014 42.170 42.059 0.162 0.000 0.969 454 L HN 0.234 nan 8.230 nan 0.000 0.451 455 Q N -0.188 119.675 119.800 0.105 0.000 2.313 455 Q HA 0.194 4.524 4.340 -0.017 0.000 0.266 455 Q C 1.171 177.220 176.000 0.082 0.000 0.989 455 Q CA 0.780 56.646 55.803 0.105 0.000 0.890 455 Q CB 0.671 29.461 28.738 0.087 0.000 1.200 455 Q HN 0.332 nan 8.270 nan 0.000 0.396 456 G N 3.873 112.731 108.800 0.096 0.000 2.189 456 G HA2 -0.297 3.652 3.960 -0.017 0.000 0.267 456 G HA3 -0.297 3.652 3.960 -0.017 0.000 0.267 456 G C 0.583 175.511 174.900 0.046 0.000 0.975 456 G CA 0.621 45.767 45.100 0.077 0.000 0.644 456 G HN 0.737 nan 8.290 nan 0.000 0.537 457 I N 0.913 121.511 120.570 0.047 0.000 2.233 457 I HA 0.145 4.304 4.170 -0.017 0.000 0.243 457 I C 2.046 178.156 176.117 -0.010 0.000 1.093 457 I CA 1.130 62.442 61.300 0.020 0.000 1.380 457 I CB -0.301 37.716 38.000 0.030 0.000 1.067 457 I HN 0.411 nan 8.210 nan 0.000 0.413 458 A N 1.697 124.518 122.820 0.002 0.000 2.328 458 A HA 0.325 4.635 4.320 -0.017 0.000 0.284 458 A C 0.519 177.978 177.584 -0.207 0.000 1.160 458 A CA -0.270 51.739 52.037 -0.046 0.000 0.818 458 A CB 0.205 19.217 19.000 0.021 0.000 1.087 458 A HN 0.505 nan 8.150 nan 0.000 0.504 459 Q N 1.513 121.108 119.800 -0.340 0.000 2.013 459 Q HA 0.200 4.530 4.340 -0.017 0.000 0.233 459 Q C -0.556 175.109 176.000 -0.558 0.000 0.834 459 Q CA -0.415 54.962 55.803 -0.710 0.000 1.040 459 Q CB 0.129 28.610 28.738 -0.428 0.000 1.248 459 Q HN 0.575 nan 8.270 nan 0.000 0.425 460 Q N 1.817 121.430 119.800 -0.311 0.000 2.303 460 Q HA 0.338 4.667 4.340 -0.017 0.000 0.257 460 Q C -0.953 175.071 176.000 0.041 0.000 0.941 460 Q CA -0.178 55.564 55.803 -0.101 0.000 0.931 460 Q CB 1.085 29.802 28.738 -0.034 0.000 1.215 460 Q HN 0.161 nan 8.270 nan 0.000 0.437 461 N N 1.475 120.240 118.700 0.108 0.000 2.492 461 N HA 0.126 4.856 4.740 -0.017 0.000 0.260 461 N C -0.800 174.835 175.510 0.209 0.000 1.215 461 N CA 0.222 53.414 53.050 0.236 0.000 0.923 461 N CB 0.762 39.374 38.487 0.209 0.000 1.092 461 N HN 0.486 nan 8.380 nan 0.000 0.448 462 S N 1.241 117.096 115.700 0.259 0.000 2.610 462 S HA 0.264 4.724 4.470 -0.017 0.000 0.273 462 S C 0.029 174.743 174.600 0.190 0.000 1.274 462 S CA -0.617 57.720 58.200 0.227 0.000 1.023 462 S CB 0.434 63.782 63.200 0.247 0.000 0.962 462 S HN 0.394 nan 8.310 nan 0.000 0.523 463 F N 3.341 123.314 119.950 0.039 0.000 2.604 463 F HA 0.020 4.537 4.527 -0.017 0.000 0.393 463 F C 1.391 177.132 175.800 -0.098 0.000 1.043 463 F CA 0.358 58.359 58.000 0.003 0.000 1.227 463 F CB 0.374 39.399 39.000 0.043 0.000 1.016 463 F HN 0.676 nan 8.300 nan 0.000 0.556 464 K N 4.034 124.001 120.400 -0.721 0.000 2.450 464 K HA 0.100 4.410 4.320 -0.017 0.000 0.206 464 K C 0.770 176.881 176.600 -0.816 0.000 1.148 464 K CA 0.026 55.791 56.287 -0.870 0.000 1.014 464 K CB -0.056 31.613 32.500 -1.385 0.000 0.966 464 K HN 0.644 nan 8.250 nan 0.000 0.566 465 H N 0.440 119.028 119.070 -0.803 0.000 2.535 465 H HA 0.138 4.684 4.556 -0.017 0.000 0.273 465 H C 0.197 175.265 175.328 -0.432 0.000 0.983 465 H CA 1.036 56.755 56.048 -0.547 0.000 1.238 465 H CB 0.951 30.455 29.762 -0.431 0.000 1.412 465 H HN 0.253 nan 8.280 nan 0.000 0.562 466 T N 0.000 114.392 114.554 -0.269 0.000 3.816 466 T HA 0.000 4.340 4.350 -0.017 0.000 0.228 466 T CA 0.000 62.143 62.100 0.072 0.000 1.349 466 T CB 0.000 68.867 68.868 -0.001 0.000 0.612 466 T HN 0.000 nan 8.240 nan 0.000 0.658