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 3h5w_1_B DATA FIRST_RESID 6 DATA SEQUENCE IQIGGLFPRG ADQEYSAFRV GMVQFSTSEF RLTPHIDNLE VANSFAVTNA DATA SEQUENCE FcSQFSRGVY AIFGFYDKKS VNTITSFCGT LHVSFITPSF PTDGTHPFVI DATA SEQUENCE QMRPDLKGAL LSLIEYYQWD KFAYLYDSDR GLSTLQAVLD SAAEKKWQVT DATA SEQUENCE AINVGNINXX XXXETYRSLF QDLELKKERR VILDCERDKV NDIVDQVITI DATA SEQUENCE GKHVKGYHYI IANLGFTDGD LLKIQFGGAN VSGFQIVDYD DSLVSKFIER DATA SEQUENCE WSTLEEKEYP GAHTATIKYT SALTYDAVQV MTEAFRNLRK QRIEISXRGN DATA SEQUENCE AGDcLANPAV PWGQGVEIER ALKQVQVEGL SGNIKFDQNG KRINYTINIM DATA SEQUENCE ELKTNGPRKI GYWSEVDKMV VT 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.013 176.117 -0.174 0.000 1.063 6 I CA 0.000 61.131 61.300 -0.281 0.000 1.566 6 I CB 0.000 nan 38.000 nan 0.000 1.214 7 Q N 2.520 122.271 119.800 -0.082 0.000 2.361 7 Q HA 0.703 5.041 4.340 -0.003 0.000 0.250 7 Q C -0.474 175.523 176.000 -0.004 0.000 1.023 7 Q CA 0.338 56.124 55.803 -0.028 0.000 0.915 7 Q CB 0.677 29.407 28.738 -0.013 0.000 1.238 7 Q HN 0.872 nan 8.270 nan 0.000 0.451 8 I N -1.325 119.251 120.570 0.011 0.000 2.418 8 I HA 0.763 4.931 4.170 -0.003 0.000 0.287 8 I C 0.333 176.494 176.117 0.073 0.000 1.008 8 I CA -1.221 60.111 61.300 0.053 0.000 1.104 8 I CB 1.604 39.648 38.000 0.073 0.000 1.264 8 I HN 0.491 nan 8.210 nan 0.000 0.438 9 G N 3.546 112.369 108.800 0.037 0.000 2.664 9 G HA2 0.474 4.432 3.960 -0.003 0.000 0.242 9 G HA3 0.474 4.432 3.960 -0.003 0.000 0.242 9 G C 0.008 174.947 174.900 0.065 0.000 1.225 9 G CA -0.175 44.944 45.100 0.031 0.000 0.849 9 G HN 1.131 nan 8.290 nan 0.000 0.581 10 G N -0.251 108.594 108.800 0.074 0.000 2.738 10 G HA2 0.466 4.425 3.960 -0.003 0.000 0.281 10 G HA3 0.466 4.425 3.960 -0.003 0.000 0.281 10 G C -1.104 173.852 174.900 0.093 0.000 1.527 10 G CA -0.508 44.632 45.100 0.067 0.000 1.132 10 G HN 0.430 nan 8.290 nan 0.000 0.569 11 L N 2.412 123.616 121.223 -0.032 0.000 2.257 11 L HA 0.635 4.973 4.340 -0.003 0.000 0.290 11 L C -0.540 176.278 176.870 -0.086 0.000 1.044 11 L CA -0.906 53.954 54.840 0.034 0.000 0.810 11 L CB 0.392 42.511 42.059 0.101 0.000 1.193 11 L HN 0.382 nan 8.230 nan 0.000 0.425 12 F N 4.231 124.199 119.950 0.029 0.000 2.522 12 F HA 0.631 5.156 4.527 -0.003 0.000 0.324 12 F C -1.930 173.781 175.800 -0.148 0.000 1.077 12 F CA -2.187 55.772 58.000 -0.069 0.000 0.944 12 F CB 1.575 40.483 39.000 -0.152 0.000 1.175 12 F HN 0.360 nan 8.300 nan 0.000 0.468 13 P HA 0.169 nan 4.420 nan 0.000 0.277 13 P C -0.841 176.431 177.300 -0.047 0.000 1.240 13 P CA -0.680 62.366 63.100 -0.091 0.000 0.798 13 P CB 0.539 32.130 31.700 -0.181 0.000 0.979 14 R N 1.535 122.022 120.500 -0.022 0.000 2.502 14 R HA 0.181 4.520 4.340 -0.003 0.000 0.292 14 R C 1.248 177.538 176.300 -0.016 0.000 0.998 14 R CA 0.978 57.069 56.100 -0.015 0.000 1.056 14 R CB -1.286 29.012 30.300 -0.003 0.000 0.939 14 R HN 0.939 nan 8.270 nan 0.000 0.411 15 G N 1.734 110.526 108.800 -0.014 0.000 2.273 15 G HA2 -0.322 3.637 3.960 -0.003 0.000 0.280 15 G HA3 -0.322 3.637 3.960 -0.003 0.000 0.280 15 G C 0.343 175.254 174.900 0.019 0.000 1.047 15 G CA 0.350 45.454 45.100 0.007 0.000 0.869 15 G HN 0.810 nan 8.290 nan 0.000 0.502 16 A N 0.088 122.913 122.820 0.009 0.000 3.168 16 A HA 0.524 4.842 4.320 -0.003 0.000 0.260 16 A C 1.458 179.117 177.584 0.124 0.000 1.598 16 A CA 0.630 52.683 52.037 0.026 0.000 1.285 16 A CB 0.025 18.970 19.000 -0.092 0.000 1.149 16 A HN 0.353 nan 8.150 nan 0.000 0.630 17 D N 0.174 120.652 120.400 0.130 0.000 2.078 17 D HA -0.227 4.411 4.640 -0.003 0.000 0.193 17 D C 1.745 178.191 176.300 0.244 0.000 0.990 17 D CA 1.508 55.616 54.000 0.179 0.000 0.827 17 D CB -0.187 40.694 40.800 0.136 0.000 0.975 17 D HN 0.733 nan 8.370 nan 0.000 0.451 18 Q N 0.431 120.383 119.800 0.253 0.000 2.181 18 Q HA -0.200 4.138 4.340 -0.003 0.000 0.205 18 Q C 1.664 177.891 176.000 0.378 0.000 0.980 18 Q CA 1.275 57.291 55.803 0.355 0.000 0.862 18 Q CB 0.146 29.094 28.738 0.350 0.000 0.905 18 Q HN 0.160 nan 8.270 nan 0.000 0.429 19 E N -0.472 119.934 120.200 0.343 0.000 2.047 19 E HA -0.188 4.161 4.350 -0.003 0.000 0.191 19 E C 1.518 178.451 176.600 0.555 0.000 0.987 19 E CA 1.276 57.949 56.400 0.455 0.000 0.799 19 E CB -0.399 29.606 29.700 0.508 0.000 0.752 19 E HN 0.414 nan 8.360 nan 0.000 0.449 20 Y N 0.855 121.302 120.300 0.244 0.000 2.293 20 Y HA -0.113 4.436 4.550 -0.002 0.000 0.291 20 Y C 2.140 178.142 175.900 0.169 0.000 1.137 20 Y CA 1.262 59.308 58.100 -0.091 0.000 1.202 20 Y CB -0.320 37.813 38.460 -0.545 0.000 0.990 20 Y HN -0.069 nan 8.280 nan 0.000 0.537 21 S N 0.182 115.936 115.700 0.090 0.000 2.383 21 S HA -0.114 4.354 4.470 -0.003 0.000 0.227 21 S C 2.280 177.026 174.600 0.243 0.000 1.026 21 S CA 0.944 59.219 58.200 0.125 0.000 0.981 21 S CB -0.684 62.678 63.200 0.271 0.000 0.818 21 S HN 0.609 nan 8.310 nan 0.000 0.472 22 A N 0.590 123.665 122.820 0.425 0.000 1.972 22 A HA -0.053 4.265 4.320 -0.003 0.000 0.219 22 A C 1.831 179.666 177.584 0.419 0.000 1.169 22 A CA 1.103 53.419 52.037 0.465 0.000 0.635 22 A CB -0.788 18.410 19.000 0.330 0.000 0.810 22 A HN 0.545 nan 8.150 nan 0.000 0.446 23 F N 0.840 120.898 119.950 0.179 0.000 2.102 23 F HA -0.173 4.353 4.527 -0.002 0.000 0.298 23 F C 2.859 178.671 175.800 0.019 0.000 1.105 23 F CA 2.414 60.461 58.000 0.078 0.000 1.239 23 F CB -0.249 38.851 39.000 0.167 0.000 0.991 23 F HN 0.315 nan 8.300 nan 0.000 0.474 24 R N 0.482 120.967 120.500 -0.025 0.000 2.082 24 R HA -0.134 4.204 4.340 -0.003 0.000 0.234 24 R C 2.109 178.347 176.300 -0.103 0.000 1.136 24 R CA 2.145 58.185 56.100 -0.099 0.000 0.935 24 R CB -1.958 28.371 30.300 0.047 0.000 0.842 24 R HN 0.296 nan 8.270 nan 0.000 0.430 25 V N 0.701 120.573 119.914 -0.071 0.000 2.250 25 V HA -0.265 3.853 4.120 -0.003 0.000 0.253 25 V C 2.765 178.931 176.094 0.120 0.000 1.065 25 V CA 2.341 64.652 62.300 0.019 0.000 1.039 25 V CB -1.249 30.744 31.823 0.284 0.000 0.647 25 V HN 0.764 nan 8.190 nan 0.000 0.446 26 G N -1.278 107.618 108.800 0.160 0.000 2.404 26 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.215 26 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.215 26 G C 1.541 176.454 174.900 0.021 0.000 1.174 26 G CA 0.935 46.036 45.100 0.001 0.000 0.780 26 G HN 0.283 nan 8.290 nan 0.000 0.537 27 M N 0.369 119.847 119.600 -0.203 0.000 2.146 27 M HA -0.125 4.353 4.480 -0.003 0.000 0.256 27 M C 2.587 178.833 176.300 -0.090 0.000 1.075 27 M CA 1.110 56.266 55.300 -0.240 0.000 1.082 27 M CB -0.660 31.697 32.600 -0.405 0.000 1.355 27 M HN 0.168 nan 8.290 nan 0.000 0.402 28 V N -0.892 118.979 119.914 -0.072 0.000 2.300 28 V HA -0.163 3.955 4.120 -0.003 0.000 0.241 28 V C 2.189 178.231 176.094 -0.086 0.000 1.034 28 V CA 1.186 63.452 62.300 -0.057 0.000 1.021 28 V CB -0.697 31.097 31.823 -0.049 0.000 0.662 28 V HN 0.428 nan 8.190 nan 0.000 0.458 29 Q N -0.949 118.764 119.800 -0.145 0.000 2.561 29 Q HA -0.116 4.222 4.340 -0.003 0.000 0.217 29 Q C 1.192 176.817 176.000 -0.624 0.000 0.980 29 Q CA 1.336 56.931 55.803 -0.347 0.000 0.927 29 Q CB 0.014 28.520 28.738 -0.387 0.000 0.980 29 Q HN 0.719 nan 8.270 nan 0.000 0.525 30 F N -2.140 117.758 119.950 -0.086 0.000 2.831 30 F HA 0.256 4.782 4.527 -0.003 0.000 0.334 30 F C 1.577 177.336 175.800 -0.069 0.000 1.071 30 F CA 0.230 58.180 58.000 -0.083 0.000 1.172 30 F CB 0.176 39.100 39.000 -0.126 0.000 1.054 30 F HN -0.089 nan 8.300 nan 0.000 0.572 31 S N 1.576 117.314 115.700 0.063 0.000 3.456 31 S HA 0.296 4.765 4.470 -0.003 0.000 0.229 31 S C 0.714 175.320 174.600 0.010 0.000 1.416 31 S CA 0.002 58.217 58.200 0.024 0.000 1.197 31 S CB -1.481 61.713 63.200 -0.009 0.000 1.201 31 S HN 0.167 nan 8.310 nan 0.000 0.479 32 T N -2.244 112.324 114.554 0.022 0.000 2.829 32 T HA 0.648 4.996 4.350 -0.003 0.000 0.282 32 T C 0.616 175.324 174.700 0.014 0.000 0.990 32 T CA 0.221 62.327 62.100 0.009 0.000 1.028 32 T CB 1.323 70.193 68.868 0.002 0.000 0.951 32 T HN 1.063 nan 8.240 nan 0.000 0.460 33 S N 2.382 118.086 115.700 0.006 0.000 1.577 33 S HA -0.327 4.141 4.470 -0.003 0.000 0.240 33 S C 1.301 175.906 174.600 0.008 0.000 0.755 33 S CA 1.987 60.192 58.200 0.008 0.000 1.398 33 S CB -1.939 61.268 63.200 0.012 0.000 1.552 33 S HN 0.925 nan 8.310 nan 0.000 0.510 34 E N -0.314 119.894 120.200 0.013 0.000 2.021 34 E HA 0.378 4.727 4.350 -0.003 0.000 0.189 34 E C 0.526 177.129 176.600 0.004 0.000 0.980 34 E CA 1.244 57.651 56.400 0.013 0.000 0.803 34 E CB 0.263 29.977 29.700 0.023 0.000 0.766 34 E HN 0.517 nan 8.360 nan 0.000 0.449 35 F N -1.022 118.927 119.950 -0.001 0.000 2.725 35 F HA 0.556 5.082 4.527 -0.003 0.000 0.311 35 F C -1.295 174.488 175.800 -0.028 0.000 1.121 35 F CA -0.725 57.265 58.000 -0.018 0.000 0.978 35 F CB 0.569 39.552 39.000 -0.029 0.000 1.274 35 F HN 0.062 nan 8.300 nan 0.000 0.440 36 R N 1.963 122.443 120.500 -0.034 0.000 2.357 36 R HA 0.875 5.213 4.340 -0.003 0.000 0.296 36 R C -0.134 176.128 176.300 -0.064 0.000 1.052 36 R CA 0.164 56.240 56.100 -0.041 0.000 0.988 36 R CB 0.318 30.602 30.300 -0.028 0.000 1.025 36 R HN 2.320 nan 8.270 nan 0.000 0.469 37 L N 0.707 121.884 121.223 -0.077 0.000 2.395 37 L HA 0.713 5.051 4.340 -0.003 0.000 0.269 37 L C 0.765 177.609 176.870 -0.042 0.000 1.133 37 L CA -0.374 54.409 54.840 -0.095 0.000 0.812 37 L CB 1.044 43.040 42.059 -0.106 0.000 1.125 37 L HN 0.860 nan 8.230 nan 0.000 0.452 38 T N 3.570 118.104 114.554 -0.033 0.000 3.262 38 T HA 0.461 4.809 4.350 -0.003 0.000 0.374 38 T C -2.562 172.167 174.700 0.049 0.000 1.504 38 T CA -0.964 61.141 62.100 0.007 0.000 1.158 38 T CB -0.063 68.802 68.868 -0.006 0.000 1.157 38 T HN 0.715 nan 8.240 nan 0.000 0.644 39 P HA 0.277 nan 4.420 nan 0.000 0.280 39 P C 0.043 177.437 177.300 0.157 0.000 1.300 39 P CA -0.038 63.179 63.100 0.195 0.000 0.785 39 P CB -0.167 31.765 31.700 0.385 0.000 0.874 40 H N 4.306 123.440 119.070 0.107 0.000 2.668 40 H HA 0.372 4.926 4.556 -0.003 0.000 0.303 40 H C 0.032 175.415 175.328 0.091 0.000 1.074 40 H CA -0.681 55.413 56.048 0.076 0.000 1.406 40 H CB 0.051 29.833 29.762 0.033 0.000 1.442 40 H HN 0.337 nan 8.280 nan 0.000 0.482 41 I N 3.562 124.182 120.570 0.083 0.000 2.392 41 I HA 0.368 4.536 4.170 -0.003 0.000 0.295 41 I C -0.413 175.719 176.117 0.024 0.000 0.985 41 I CA -1.114 60.226 61.300 0.068 0.000 1.221 41 I CB 1.620 39.618 38.000 -0.004 0.000 1.366 41 I HN 0.686 nan 8.210 nan 0.000 0.467 42 D N 4.389 124.820 120.400 0.050 0.000 2.780 42 D HA 0.311 4.949 4.640 -0.003 0.000 0.242 42 D C -0.632 175.692 176.300 0.041 0.000 1.135 42 D CA -0.395 53.622 54.000 0.029 0.000 0.859 42 D CB 1.801 42.623 40.800 0.036 0.000 1.530 42 D HN 0.429 nan 8.370 nan 0.000 0.493 43 N N 1.104 119.802 118.700 -0.004 0.000 2.699 43 N HA 0.303 5.041 4.740 -0.003 0.000 0.232 43 N C -0.195 175.321 175.510 0.011 0.000 1.027 43 N CA -0.446 52.601 53.050 -0.005 0.000 0.920 43 N CB 1.007 39.458 38.487 -0.060 0.000 1.148 43 N HN 0.157 nan 8.380 nan 0.000 0.509 44 L N -0.951 120.290 121.223 0.030 0.000 2.332 44 L HA 0.590 4.928 4.340 -0.003 0.000 0.269 44 L C 0.523 177.409 176.870 0.028 0.000 1.016 44 L CA -1.083 53.775 54.840 0.029 0.000 0.809 44 L CB 1.137 43.217 42.059 0.035 0.000 1.280 44 L HN 0.511 nan 8.230 nan 0.000 0.447 45 E N -0.246 119.974 120.200 0.033 0.000 2.052 45 E HA 0.283 4.631 4.350 -0.003 0.000 0.283 45 E C 0.387 177.014 176.600 0.045 0.000 1.071 45 E CA -0.416 56.006 56.400 0.036 0.000 0.851 45 E CB 1.592 31.317 29.700 0.041 0.000 1.066 45 E HN 0.655 nan 8.360 nan 0.000 0.396 46 V N 4.563 124.507 119.914 0.049 0.000 2.809 46 V HA -0.189 3.929 4.120 -0.003 0.000 0.256 46 V C 1.972 178.112 176.094 0.077 0.000 1.080 46 V CA 1.926 64.268 62.300 0.071 0.000 1.102 46 V CB -0.299 31.578 31.823 0.091 0.000 0.705 46 V HN 0.787 nan 8.190 nan 0.000 0.475 47 A N 0.006 122.868 122.820 0.069 0.000 2.119 47 A HA -0.069 4.249 4.320 -0.003 0.000 0.217 47 A C 1.409 179.027 177.584 0.057 0.000 1.153 47 A CA 0.725 52.803 52.037 0.068 0.000 0.692 47 A CB -0.428 18.608 19.000 0.061 0.000 0.799 47 A HN 0.519 nan 8.150 nan 0.000 0.458 48 N N 0.527 119.261 118.700 0.058 0.000 2.469 48 N HA 0.166 4.904 4.740 -0.003 0.000 0.239 48 N C 0.425 175.973 175.510 0.064 0.000 1.053 48 N CA 0.299 53.392 53.050 0.071 0.000 0.937 48 N CB 0.774 39.314 38.487 0.089 0.000 1.163 48 N HN 0.130 nan 8.380 nan 0.000 0.509 49 S N 2.862 118.595 115.700 0.056 0.000 2.419 49 S HA -0.108 4.360 4.470 -0.003 0.000 0.233 49 S C 1.385 175.995 174.600 0.017 0.000 1.016 49 S CA 0.392 58.599 58.200 0.011 0.000 0.974 49 S CB -0.256 62.949 63.200 0.008 0.000 0.786 49 S HN 0.667 nan 8.310 nan 0.000 0.492 50 F N 2.856 122.775 119.950 -0.051 0.000 2.084 50 F HA -0.050 4.478 4.527 0.001 0.000 0.296 50 F C 2.434 178.203 175.800 -0.052 0.000 1.111 50 F CA 0.945 58.915 58.000 -0.049 0.000 1.224 50 F CB -0.971 38.015 39.000 -0.024 0.000 0.991 50 F HN 0.177 nan 8.300 nan 0.000 0.471 51 A N 0.028 122.876 122.820 0.046 0.000 1.884 51 A HA -0.229 4.090 4.320 -0.003 0.000 0.219 51 A C 2.313 179.822 177.584 -0.124 0.000 1.197 51 A CA 2.653 54.666 52.037 -0.041 0.000 0.637 51 A CB -1.506 17.522 19.000 0.047 0.000 0.827 51 A HN 0.309 nan 8.150 nan 0.000 0.450 52 V N -0.397 119.457 119.914 -0.099 0.000 2.307 52 V HA -0.216 3.903 4.120 -0.003 0.000 0.245 52 V C 2.707 178.664 176.094 -0.229 0.000 1.045 52 V CA 2.381 64.615 62.300 -0.110 0.000 1.024 52 V CB -1.449 30.325 31.823 -0.083 0.000 0.651 52 V HN 0.637 nan 8.190 nan 0.000 0.449 53 T N 0.304 114.629 114.554 -0.382 0.000 2.721 53 T HA -0.297 4.052 4.350 -0.003 0.000 0.268 53 T C 1.782 176.238 174.700 -0.408 0.000 1.038 53 T CA 2.259 63.995 62.100 -0.607 0.000 1.145 53 T CB -0.477 68.070 68.868 -0.536 0.000 0.858 53 T HN 0.509 nan 8.240 nan 0.000 0.459 54 N N 0.593 119.063 118.700 -0.383 0.000 2.171 54 N HA 0.079 4.818 4.740 -0.003 0.000 0.184 54 N C 1.953 177.383 175.510 -0.133 0.000 1.021 54 N CA 1.049 53.916 53.050 -0.304 0.000 0.854 54 N CB -0.332 37.904 38.487 -0.419 0.000 0.994 54 N HN 0.370 nan 8.380 nan 0.000 0.426 55 A N 0.129 122.896 122.820 -0.088 0.000 1.845 55 A HA -0.123 4.195 4.320 -0.003 0.000 0.215 55 A C 2.115 179.713 177.584 0.023 0.000 1.195 55 A CA 1.259 53.286 52.037 -0.016 0.000 0.616 55 A CB -1.345 17.666 19.000 0.018 0.000 0.832 55 A HN 0.454 nan 8.150 nan 0.000 0.443 56 F N 0.476 120.366 119.950 -0.100 0.000 2.087 56 F HA -0.322 4.204 4.527 -0.003 0.000 0.299 56 F C 2.544 178.345 175.800 0.001 0.000 1.100 56 F CA 2.057 60.026 58.000 -0.051 0.000 1.226 56 F CB -0.526 38.376 39.000 -0.164 0.000 0.983 56 F HN 0.316 nan 8.300 nan 0.000 0.479 57 c N -0.127 118.602 118.600 0.215 0.000 2.429 57 c HA -0.168 4.400 4.570 -0.003 0.000 0.277 57 c C 3.259 177.429 174.090 0.133 0.000 1.262 57 c CA 1.521 57.980 56.329 0.216 0.000 1.733 57 c CB -1.427 41.165 42.510 0.136 0.000 2.010 57 c HN 0.732 nan 8.230 nan 0.000 0.483 58 S N 0.200 115.925 115.700 0.042 0.000 2.419 58 S HA -0.208 4.261 4.470 -0.003 0.000 0.233 58 S C 1.749 176.341 174.600 -0.012 0.000 1.016 58 S CA 1.353 59.563 58.200 0.016 0.000 0.974 58 S CB -0.414 62.782 63.200 -0.007 0.000 0.786 58 S HN 0.665 nan 8.310 nan 0.000 0.492 59 Q N 0.482 120.251 119.800 -0.050 0.000 1.990 59 Q HA -0.036 4.303 4.340 -0.003 0.000 0.200 59 Q C 1.898 177.839 176.000 -0.099 0.000 0.980 59 Q CA 1.424 57.165 55.803 -0.104 0.000 0.832 59 Q CB -0.941 27.677 28.738 -0.200 0.000 0.897 59 Q HN 0.697 nan 8.270 nan 0.000 0.427 60 F N 1.942 121.751 119.950 -0.235 0.000 2.147 60 F HA -0.287 4.240 4.527 -0.001 0.000 0.301 60 F C 2.406 178.146 175.800 -0.100 0.000 1.084 60 F CA 1.601 59.504 58.000 -0.162 0.000 1.268 60 F CB -0.228 38.744 39.000 -0.045 0.000 1.009 60 F HN -0.041 nan 8.300 nan 0.000 0.486 61 S N 0.200 115.866 115.700 -0.057 0.000 2.353 61 S HA -0.213 4.255 4.470 -0.003 0.000 0.222 61 S C 1.913 176.403 174.600 -0.182 0.000 1.035 61 S CA 1.434 59.560 58.200 -0.124 0.000 1.025 61 S CB -0.313 62.879 63.200 -0.012 0.000 0.902 61 S HN 0.405 nan 8.310 nan 0.000 0.440 62 R N 0.191 120.610 120.500 -0.136 0.000 2.303 62 R HA -0.040 4.298 4.340 -0.003 0.000 0.225 62 R C 1.594 177.789 176.300 -0.175 0.000 1.114 62 R CA 0.643 56.669 56.100 -0.122 0.000 1.007 62 R CB -0.397 29.854 30.300 -0.081 0.000 0.861 62 R HN 0.555 nan 8.270 nan 0.000 0.471 63 G N 0.274 108.901 108.800 -0.288 0.000 2.159 63 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.256 63 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.256 63 G C 0.278 174.967 174.900 -0.352 0.000 0.977 63 G CA 0.077 44.952 45.100 -0.374 0.000 0.652 63 G HN 0.163 nan 8.290 nan 0.000 0.531 64 V N 0.059 119.839 119.914 -0.224 0.000 2.752 64 V HA 0.029 4.147 4.120 -0.003 0.000 0.306 64 V C 1.535 177.548 176.094 -0.135 0.000 1.099 64 V CA 1.193 63.422 62.300 -0.119 0.000 1.240 64 V CB 0.426 32.199 31.823 -0.083 0.000 0.887 64 V HN 0.333 nan 8.190 nan 0.000 0.499 65 Y N 2.368 122.696 120.300 0.046 0.000 2.479 65 Y HA 0.471 5.020 4.550 -0.002 0.000 0.283 65 Y C 1.157 177.155 175.900 0.164 0.000 1.109 65 Y CA 0.786 58.962 58.100 0.126 0.000 1.239 65 Y CB 0.383 38.965 38.460 0.203 0.000 1.108 65 Y HN 0.663 nan 8.280 nan 0.000 0.548 66 A N 0.403 123.399 122.820 0.292 0.000 2.353 66 A HA 0.609 4.927 4.320 -0.003 0.000 0.299 66 A C -1.079 176.568 177.584 0.105 0.000 1.089 66 A CA -0.480 51.691 52.037 0.223 0.000 0.736 66 A CB 0.198 19.368 19.000 0.283 0.000 1.195 66 A HN 0.170 nan 8.150 nan 0.000 0.447 67 I N 2.633 123.230 120.570 0.045 0.000 2.331 67 I HA 0.324 4.493 4.170 -0.003 0.000 0.292 67 I C -0.290 175.644 176.117 -0.304 0.000 0.998 67 I CA -0.317 60.940 61.300 -0.072 0.000 1.267 67 I CB 1.145 39.133 38.000 -0.021 0.000 1.386 67 I HN 0.721 nan 8.210 nan 0.000 0.476 68 F N 5.814 125.531 119.950 -0.387 0.000 2.397 68 F HA 0.818 5.344 4.527 -0.003 0.000 0.331 68 F C 0.459 175.826 175.800 -0.722 0.000 1.090 68 F CA 0.192 57.847 58.000 -0.574 0.000 1.065 68 F CB 1.339 40.154 39.000 -0.308 0.000 1.184 68 F HN 0.524 nan 8.300 nan 0.000 0.499 69 G N 3.271 111.125 108.800 -1.576 0.000 2.325 69 G HA2 0.368 4.327 3.960 -0.003 0.000 0.295 69 G HA3 0.368 4.327 3.960 -0.003 0.000 0.295 69 G C -2.237 172.147 174.900 -0.860 0.000 1.274 69 G CA -0.904 43.684 45.100 -0.854 0.000 0.857 69 G HN 0.551 nan 8.290 nan 0.000 0.499 70 F N -0.067 119.722 119.950 -0.268 0.000 2.611 70 F HA 0.857 5.382 4.527 -0.004 0.000 0.324 70 F C -0.155 175.591 175.800 -0.090 0.000 1.061 70 F CA -0.719 57.118 58.000 -0.271 0.000 0.954 70 F CB 2.335 41.210 39.000 -0.207 0.000 1.301 70 F HN 0.714 nan 8.300 nan 0.000 0.482 71 Y N -0.971 119.408 120.300 0.131 0.000 2.655 71 Y HA 0.749 5.297 4.550 -0.002 0.000 0.336 71 Y C -1.517 174.439 175.900 0.094 0.000 1.154 71 Y CA -1.992 56.120 58.100 0.019 0.000 1.055 71 Y CB 0.832 39.183 38.460 -0.181 0.000 1.295 71 Y HN 0.572 nan 8.280 nan 0.000 0.465 72 D N -0.672 120.007 120.400 0.465 0.000 2.636 72 D HA 0.308 4.946 4.640 -0.003 0.000 0.275 72 D C 0.869 177.451 176.300 0.469 0.000 1.130 72 D CA -0.102 54.223 54.000 0.542 0.000 1.031 72 D CB 1.417 42.410 40.800 0.323 0.000 1.451 72 D HN 0.885 nan 8.370 nan 0.000 0.505 73 K N 0.530 121.184 120.400 0.424 0.000 2.189 73 K HA -0.232 4.086 4.320 -0.003 0.000 0.207 73 K C 1.944 178.619 176.600 0.125 0.000 1.046 73 K CA 2.282 58.701 56.287 0.221 0.000 0.928 73 K CB -1.019 31.496 32.500 0.026 0.000 0.720 73 K HN 0.552 nan 8.250 nan 0.000 0.458 74 K N -0.184 120.279 120.400 0.106 0.000 2.262 74 K HA 0.001 4.320 4.320 -0.003 0.000 0.200 74 K C 2.284 178.899 176.600 0.025 0.000 1.049 74 K CA 1.222 57.541 56.287 0.054 0.000 0.979 74 K CB 0.384 32.917 32.500 0.054 0.000 0.773 74 K HN 0.578 nan 8.250 nan 0.000 0.474 75 S N -0.414 115.305 115.700 0.032 0.000 2.512 75 S HA 0.017 4.486 4.470 -0.003 0.000 0.216 75 S C 1.745 176.257 174.600 -0.147 0.000 1.006 75 S CA -0.218 57.964 58.200 -0.030 0.000 0.915 75 S CB 0.322 63.530 63.200 0.014 0.000 0.824 75 S HN 0.032 nan 8.310 nan 0.000 0.497 76 V N 3.133 122.915 119.914 -0.219 0.000 2.546 76 V HA -0.196 3.922 4.120 -0.003 0.000 0.254 76 V C 1.853 177.646 176.094 -0.502 0.000 1.076 76 V CA 2.140 64.069 62.300 -0.620 0.000 1.087 76 V CB -0.776 30.601 31.823 -0.744 0.000 0.674 76 V HN 0.573 nan 8.190 nan 0.000 0.470 77 N N -0.902 117.625 118.700 -0.289 0.000 2.376 77 N HA -0.064 4.674 4.740 -0.003 0.000 0.177 77 N C 1.752 177.152 175.510 -0.184 0.000 1.024 77 N CA 1.467 54.377 53.050 -0.233 0.000 0.893 77 N CB 0.032 38.440 38.487 -0.132 0.000 0.980 77 N HN 0.467 nan 8.380 nan 0.000 0.439 78 T N 2.287 116.738 114.554 -0.172 0.000 2.708 78 T HA -0.039 4.310 4.350 -0.003 0.000 0.266 78 T C 1.991 176.547 174.700 -0.240 0.000 1.037 78 T CA 0.563 62.576 62.100 -0.145 0.000 1.146 78 T CB 0.095 68.825 68.868 -0.231 0.000 0.865 78 T HN 0.052 nan 8.240 nan 0.000 0.435 79 I N 2.090 122.429 120.570 -0.386 0.000 2.072 79 I HA -0.169 3.999 4.170 -0.003 0.000 0.235 79 I C 3.068 178.914 176.117 -0.451 0.000 1.058 79 I CA 2.183 63.160 61.300 -0.539 0.000 1.320 79 I CB -1.946 35.656 38.000 -0.664 0.000 1.047 79 I HN 0.414 nan 8.210 nan 0.000 0.397 80 T N -1.581 112.709 114.554 -0.440 0.000 2.653 80 T HA -0.257 4.091 4.350 -0.003 0.000 0.268 80 T C 2.141 176.708 174.700 -0.222 0.000 1.035 80 T CA 2.326 64.215 62.100 -0.353 0.000 1.154 80 T CB -0.914 67.594 68.868 -0.600 0.000 0.862 80 T HN 0.266 nan 8.240 nan 0.000 0.441 81 S N 0.087 115.665 115.700 -0.204 0.000 2.355 81 S HA 0.025 4.494 4.470 -0.003 0.000 0.222 81 S C 1.708 176.132 174.600 -0.294 0.000 1.031 81 S CA 0.816 58.904 58.200 -0.187 0.000 0.993 81 S CB -0.738 62.367 63.200 -0.158 0.000 0.859 81 S HN 0.562 nan 8.310 nan 0.000 0.453 82 F N 1.123 120.786 119.950 -0.478 0.000 2.146 82 F HA -0.083 4.437 4.527 -0.011 0.000 0.298 82 F C 2.881 178.329 175.800 -0.587 0.000 1.096 82 F CA 1.021 58.624 58.000 -0.661 0.000 1.275 82 F CB -0.692 37.640 39.000 -1.114 0.000 1.008 82 F HN 0.310 nan 8.300 nan 0.000 0.480 83 C N -0.077 119.029 119.300 -0.325 0.000 2.413 83 C HA -0.174 4.285 4.460 -0.003 0.000 0.276 83 C C 3.082 178.007 174.990 -0.108 0.000 1.236 83 C CA 1.608 60.611 59.018 -0.024 0.000 1.735 83 C CB -1.636 26.168 27.740 0.107 0.000 2.031 83 C HN 0.663 nan 8.230 nan 0.000 0.474 84 G N -1.208 107.545 108.800 -0.078 0.000 2.464 84 G HA2 -0.079 3.880 3.960 -0.003 0.000 0.217 84 G HA3 -0.079 3.880 3.960 -0.003 0.000 0.217 84 G C 1.672 176.462 174.900 -0.183 0.000 1.138 84 G CA 1.379 46.482 45.100 0.005 0.000 0.793 84 G HN 0.512 nan 8.290 nan 0.000 0.539 85 T N 1.211 115.575 114.554 -0.317 0.000 2.770 85 T HA 0.048 4.396 4.350 -0.003 0.000 0.258 85 T C 2.186 176.480 174.700 -0.676 0.000 1.039 85 T CA 0.548 62.389 62.100 -0.430 0.000 1.143 85 T CB -0.144 68.451 68.868 -0.455 0.000 0.866 85 T HN 0.125 nan 8.240 nan 0.000 0.428 86 L N -0.009 120.879 121.223 -0.559 0.000 2.591 86 L HA 0.230 4.568 4.340 -0.003 0.000 0.228 86 L C 0.089 176.722 176.870 -0.395 0.000 1.133 86 L CA 0.267 54.815 54.840 -0.487 0.000 0.880 86 L CB -0.678 41.116 42.059 -0.442 0.000 1.033 86 L HN 0.515 nan 8.230 nan 0.000 0.450 87 H N -2.282 116.523 119.070 -0.442 0.000 2.839 87 H HA -0.117 4.438 4.556 -0.001 0.000 0.298 87 H C -0.340 174.661 175.328 -0.545 0.000 1.224 87 H CA -0.263 55.157 56.048 -1.046 0.000 1.144 87 H CB -1.970 27.444 29.762 -0.579 0.000 1.372 87 H HN 0.077 nan 8.280 nan 0.000 0.408 88 V N 0.969 120.840 119.914 -0.072 0.000 2.394 88 V HA 0.216 4.335 4.120 -0.003 0.000 0.282 88 V C 0.724 177.051 176.094 0.390 0.000 1.031 88 V CA -0.389 62.055 62.300 0.240 0.000 0.881 88 V CB 1.933 33.945 31.823 0.315 0.000 0.982 88 V HN 0.377 nan 8.190 nan 0.000 0.451 89 S N 4.700 120.666 115.700 0.444 0.000 2.549 89 S HA 0.374 4.842 4.470 -0.003 0.000 0.283 89 S C -0.568 174.242 174.600 0.349 0.000 1.320 89 S CA 0.035 58.488 58.200 0.421 0.000 1.058 89 S CB 0.052 63.417 63.200 0.275 0.000 0.882 89 S HN 0.522 nan 8.310 nan 0.000 0.498 90 F N 3.724 123.781 119.950 0.177 0.000 2.427 90 F HA 0.561 5.088 4.527 -0.001 0.000 0.348 90 F C -0.924 174.853 175.800 -0.038 0.000 1.125 90 F CA -0.961 57.093 58.000 0.090 0.000 0.989 90 F CB 0.567 39.644 39.000 0.128 0.000 1.165 90 F HN 0.327 nan 8.300 nan 0.000 0.442 91 I N 4.742 125.008 120.570 -0.507 0.000 2.354 91 I HA 0.472 4.640 4.170 -0.003 0.000 0.292 91 I C -0.038 175.543 176.117 -0.894 0.000 0.989 91 I CA -0.151 60.880 61.300 -0.449 0.000 1.188 91 I CB 1.858 39.734 38.000 -0.208 0.000 1.342 91 I HN 0.540 nan 8.210 nan 0.000 0.457 92 T N 6.214 120.383 114.554 -0.642 0.000 2.923 92 T HA 0.518 4.866 4.350 -0.003 0.000 0.311 92 T C -2.500 171.809 174.700 -0.652 0.000 1.183 92 T CA -1.615 59.956 62.100 -0.880 0.000 1.020 92 T CB 2.040 70.552 68.868 -0.593 0.000 1.165 92 T HN 0.245 nan 8.240 nan 0.000 0.482 93 P HA 0.256 nan 4.420 nan 0.000 0.249 93 P C 0.240 177.318 177.300 -0.370 0.000 1.229 93 P CA 0.012 62.833 63.100 -0.466 0.000 0.788 93 P CB 0.209 31.631 31.700 -0.464 0.000 1.072 94 S N 0.643 116.014 115.700 -0.550 0.000 2.626 94 S HA 0.264 4.732 4.470 -0.003 0.000 0.257 94 S C 0.319 174.807 174.600 -0.186 0.000 1.288 94 S CA -0.565 57.383 58.200 -0.420 0.000 0.980 94 S CB -0.322 62.282 63.200 -0.994 0.000 0.975 94 S HN 0.203 nan 8.310 nan 0.000 0.577 95 F N 0.438 120.419 119.950 0.051 0.000 2.607 95 F HA 0.388 4.912 4.527 -0.005 0.000 0.374 95 F C -2.738 173.181 175.800 0.198 0.000 1.104 95 F CA -2.389 55.697 58.000 0.143 0.000 1.296 95 F CB -1.046 38.058 39.000 0.173 0.000 1.085 95 F HN 0.132 nan 8.300 nan 0.000 0.584 96 P HA 0.139 nan 4.420 nan 0.000 0.276 96 P C -0.313 177.150 177.300 0.272 0.000 1.253 96 P CA -0.353 62.858 63.100 0.185 0.000 0.766 96 P CB 0.752 32.546 31.700 0.157 0.000 0.845 97 T N 0.053 114.722 114.554 0.192 0.000 2.930 97 T HA 0.131 4.479 4.350 -0.003 0.000 0.306 97 T C 0.138 174.970 174.700 0.220 0.000 1.045 97 T CA -0.485 61.760 62.100 0.241 0.000 1.134 97 T CB 0.243 69.219 68.868 0.180 0.000 0.961 97 T HN 0.170 nan 8.240 nan 0.000 0.545 98 D N 1.090 121.614 120.400 0.206 0.000 2.302 98 D HA 0.530 5.169 4.640 -0.003 0.000 0.248 98 D C 0.705 177.074 176.300 0.116 0.000 1.094 98 D CA 1.310 55.393 54.000 0.138 0.000 0.897 98 D CB 0.431 41.296 40.800 0.109 0.000 1.200 98 D HN 1.168 nan 8.370 nan 0.000 0.429 99 G N 1.405 110.232 108.800 0.044 0.000 2.785 99 G HA2 0.029 3.987 3.960 -0.003 0.000 0.686 99 G HA3 0.029 3.987 3.960 -0.003 0.000 0.686 99 G C 0.020 174.805 174.900 -0.192 0.000 1.155 99 G CA -0.407 44.651 45.100 -0.071 0.000 0.760 99 G HN 0.689 nan 8.290 nan 0.000 0.624 100 T N -0.738 113.650 114.554 -0.276 0.000 2.904 100 T HA 0.706 5.054 4.350 -0.003 0.000 0.290 100 T C -0.012 174.386 174.700 -0.504 0.000 1.018 100 T CA -0.030 61.932 62.100 -0.231 0.000 1.075 100 T CB 1.429 70.235 68.868 -0.103 0.000 0.986 100 T HN 1.059 nan 8.240 nan 0.000 0.523 101 H N 1.438 120.534 119.070 0.043 0.000 3.128 101 H HA 0.380 4.935 4.556 -0.002 0.000 0.336 101 H C -2.742 172.632 175.328 0.077 0.000 1.026 101 H CA -1.473 54.606 56.048 0.051 0.000 1.376 101 H CB 1.722 31.497 29.762 0.021 0.000 1.882 101 H HN 0.539 nan 8.280 nan 0.000 0.479 102 P HA 0.034 nan 4.420 nan 0.000 0.268 102 P C -0.206 177.331 177.300 0.395 0.000 1.204 102 P CA 0.050 63.301 63.100 0.253 0.000 0.768 102 P CB 0.245 32.205 31.700 0.433 0.000 0.842 103 F N -0.982 119.026 119.950 0.098 0.000 3.018 103 F HA -0.195 4.331 4.527 -0.001 0.000 0.287 103 F C -0.044 175.829 175.800 0.121 0.000 0.813 103 F CA 0.345 58.407 58.000 0.102 0.000 1.209 103 F CB -2.005 37.086 39.000 0.150 0.000 1.321 103 F HN 0.022 nan 8.300 nan 0.000 0.477 104 V N 2.379 122.401 119.914 0.180 0.000 2.540 104 V HA 0.530 4.648 4.120 -0.003 0.000 0.302 104 V C 0.225 176.330 176.094 0.019 0.000 1.035 104 V CA -0.858 61.535 62.300 0.156 0.000 0.873 104 V CB 2.385 34.303 31.823 0.158 0.000 0.992 104 V HN 0.044 nan 8.190 nan 0.000 0.428 105 I N 4.553 125.096 120.570 -0.046 0.000 2.405 105 I HA 0.341 4.510 4.170 -0.003 0.000 0.280 105 I C -0.021 176.001 176.117 -0.159 0.000 1.027 105 I CA -0.691 60.453 61.300 -0.260 0.000 1.161 105 I CB 1.346 39.092 38.000 -0.423 0.000 1.300 105 I HN 0.600 nan 8.210 nan 0.000 0.463 106 Q N 6.281 126.061 119.800 -0.033 0.000 2.381 106 Q HA 0.233 4.571 4.340 -0.003 0.000 0.243 106 Q C 1.017 177.123 176.000 0.177 0.000 1.154 106 Q CA -0.200 55.635 55.803 0.054 0.000 0.899 106 Q CB 1.471 30.275 28.738 0.110 0.000 1.396 106 Q HN 0.534 nan 8.270 nan 0.000 0.485 107 M N 0.455 120.109 119.600 0.090 0.000 2.279 107 M HA -0.110 4.368 4.480 -0.003 0.000 0.264 107 M C 0.948 177.291 176.300 0.072 0.000 1.062 107 M CA 1.095 56.491 55.300 0.161 0.000 1.099 107 M CB -0.399 32.232 32.600 0.053 0.000 1.394 107 M HN 0.440 nan 8.290 nan 0.000 0.426 108 R N 1.801 122.314 120.500 0.022 0.000 2.248 108 R HA 0.213 4.551 4.340 -0.003 0.000 0.328 108 R C -2.383 173.880 176.300 -0.063 0.000 1.067 108 R CA -1.616 54.490 56.100 0.010 0.000 0.924 108 R CB 0.691 31.025 30.300 0.057 0.000 1.013 108 R HN -0.053 nan 8.270 nan 0.000 0.454 109 P HA -0.082 nan 4.420 nan 0.000 0.269 109 P C -1.043 176.082 177.300 -0.292 0.000 1.217 109 P CA 0.007 62.766 63.100 -0.568 0.000 0.783 109 P CB 0.525 31.637 31.700 -0.979 0.000 0.898 110 D N 1.549 121.831 120.400 -0.197 0.000 2.225 110 D HA 0.073 4.711 4.640 -0.003 0.000 0.248 110 D C 0.244 176.497 176.300 -0.079 0.000 1.096 110 D CA -0.341 53.653 54.000 -0.011 0.000 0.863 110 D CB 1.038 41.911 40.800 0.121 0.000 1.156 110 D HN 0.144 nan 8.370 nan 0.000 0.450 111 L N 4.622 125.749 121.223 -0.160 0.000 2.554 111 L HA 0.141 4.480 4.340 -0.003 0.000 0.225 111 L C 1.990 178.625 176.870 -0.392 0.000 1.104 111 L CA 0.590 55.218 54.840 -0.354 0.000 0.866 111 L CB -0.109 41.706 42.059 -0.407 0.000 1.047 111 L HN 0.345 nan 8.230 nan 0.000 0.468 112 K N -0.126 120.146 120.400 -0.212 0.000 2.032 112 K HA -0.095 4.223 4.320 -0.003 0.000 0.209 112 K C 2.008 178.477 176.600 -0.218 0.000 1.048 112 K CA 1.452 57.649 56.287 -0.150 0.000 0.927 112 K CB -0.833 31.645 32.500 -0.037 0.000 0.712 112 K HN 0.477 nan 8.250 nan 0.000 0.441 113 G N 1.492 110.118 108.800 -0.289 0.000 2.433 113 G HA2 -0.276 3.682 3.960 -0.003 0.000 0.216 113 G HA3 -0.276 3.682 3.960 -0.003 0.000 0.216 113 G C 1.732 176.185 174.900 -0.744 0.000 1.186 113 G CA 1.058 45.972 45.100 -0.309 0.000 0.779 113 G HN 0.373 nan 8.290 nan 0.000 0.543 114 A N 0.334 122.248 122.820 -1.510 0.000 1.908 114 A HA 0.028 4.346 4.320 -0.003 0.000 0.218 114 A C 2.366 179.635 177.584 -0.525 0.000 1.181 114 A CA 1.818 52.936 52.037 -1.532 0.000 0.627 114 A CB -0.524 17.822 19.000 -1.091 0.000 0.818 114 A HN 0.437 nan 8.150 nan 0.000 0.445 115 L N 0.071 121.019 121.223 -0.458 0.000 1.955 115 L HA -0.151 4.187 4.340 -0.003 0.000 0.213 115 L C 2.369 179.186 176.870 -0.090 0.000 1.072 115 L CA 1.973 56.712 54.840 -0.170 0.000 0.755 115 L CB -0.917 41.019 42.059 -0.206 0.000 0.888 115 L HN 0.431 nan 8.230 nan 0.000 0.432 116 L N -0.974 120.223 121.223 -0.044 0.000 2.051 116 L HA -0.287 4.052 4.340 -0.003 0.000 0.214 116 L C 2.510 179.448 176.870 0.112 0.000 1.076 116 L CA 1.630 56.542 54.840 0.120 0.000 0.758 116 L CB -0.880 41.284 42.059 0.174 0.000 0.890 116 L HN 0.288 nan 8.230 nan 0.000 0.433 117 S N -0.380 115.350 115.700 0.050 0.000 2.402 117 S HA -0.127 4.341 4.470 -0.003 0.000 0.229 117 S C 1.782 176.361 174.600 -0.036 0.000 1.021 117 S CA 0.963 59.226 58.200 0.105 0.000 0.974 117 S CB -0.184 63.212 63.200 0.326 0.000 0.800 117 S HN 0.231 nan 8.310 nan 0.000 0.484 118 L N 2.049 123.198 121.223 -0.123 0.000 2.005 118 L HA 0.042 4.381 4.340 -0.003 0.000 0.207 118 L C 1.841 178.417 176.870 -0.491 0.000 1.072 118 L CA 1.593 56.241 54.840 -0.320 0.000 0.744 118 L CB -0.764 41.156 42.059 -0.233 0.000 0.895 118 L HN 0.275 nan 8.230 nan 0.000 0.433 119 I N -0.425 119.880 120.570 -0.442 0.000 2.194 119 I HA -0.343 3.825 4.170 -0.003 0.000 0.246 119 I C 2.459 178.352 176.117 -0.374 0.000 1.093 119 I CA 1.633 62.552 61.300 -0.636 0.000 1.355 119 I CB -0.478 37.095 38.000 -0.712 0.000 1.046 119 I HN 0.377 nan 8.210 nan 0.000 0.413 120 E N -0.184 119.958 120.200 -0.096 0.000 2.058 120 E HA -0.309 4.040 4.350 -0.003 0.000 0.194 120 E C 2.564 179.127 176.600 -0.062 0.000 0.997 120 E CA 1.950 58.390 56.400 0.067 0.000 0.801 120 E CB -0.483 29.325 29.700 0.179 0.000 0.746 120 E HN 0.736 nan 8.360 nan 0.000 0.450 121 Y N -0.112 120.062 120.300 -0.209 0.000 2.151 121 Y HA -0.249 4.299 4.550 -0.003 0.000 0.284 121 Y C 1.886 177.624 175.900 -0.271 0.000 1.166 121 Y CA 1.932 59.857 58.100 -0.291 0.000 1.163 121 Y CB -1.467 36.702 38.460 -0.485 0.000 0.974 121 Y HN 0.160 nan 8.280 nan 0.000 0.511 122 Y N 0.194 120.340 120.300 -0.256 0.000 2.502 122 Y HA 0.152 4.701 4.550 -0.003 0.000 0.295 122 Y C 1.043 176.940 175.900 -0.006 0.000 1.193 122 Y CA 0.036 57.998 58.100 -0.230 0.000 1.295 122 Y CB -0.348 37.722 38.460 -0.651 0.000 1.059 122 Y HN 0.543 nan 8.280 nan 0.000 0.514 123 Q N -1.027 118.849 119.800 0.126 0.000 2.435 123 Q HA -0.248 4.090 4.340 -0.003 0.000 0.312 123 Q C -1.346 174.861 176.000 0.346 0.000 1.333 123 Q CA 0.105 56.034 55.803 0.210 0.000 0.883 123 Q CB -1.443 27.404 28.738 0.182 0.000 1.170 123 Q HN 0.428 nan 8.270 nan 0.000 0.443 124 W N 1.345 122.631 121.300 -0.024 0.000 2.345 124 W HA 0.139 4.797 4.660 -0.003 0.000 0.308 124 W C 0.990 177.480 176.519 -0.049 0.000 1.273 124 W CA -0.288 57.035 57.345 -0.037 0.000 1.243 124 W CB 0.367 29.727 29.460 -0.167 0.000 1.260 124 W HN 0.321 nan 8.180 nan 0.000 0.509 125 D N 1.026 121.552 120.400 0.211 0.000 2.455 125 D HA 0.120 4.758 4.640 -0.003 0.000 0.228 125 D C 0.413 176.712 176.300 -0.002 0.000 1.070 125 D CA 0.366 54.477 54.000 0.185 0.000 0.881 125 D CB -0.033 40.907 40.800 0.234 0.000 1.087 125 D HN 0.144 nan 8.370 nan 0.000 0.498 126 K N 0.277 120.638 120.400 -0.066 0.000 2.378 126 K HA 0.705 5.024 4.320 -0.003 0.000 0.252 126 K C -0.903 175.568 176.600 -0.214 0.000 0.931 126 K CA -0.810 55.335 56.287 -0.236 0.000 0.794 126 K CB 1.293 33.704 32.500 -0.148 0.000 1.181 126 K HN 0.337 nan 8.250 nan 0.000 0.425 127 F N -1.366 118.484 119.950 -0.168 0.000 2.799 127 F HA 0.721 5.246 4.527 -0.003 0.000 0.316 127 F C -0.318 175.450 175.800 -0.052 0.000 1.155 127 F CA -1.316 56.539 58.000 -0.242 0.000 0.916 127 F CB 0.529 39.339 39.000 -0.317 0.000 1.294 127 F HN 0.712 nan 8.300 nan 0.000 0.447 128 A N 0.824 123.808 122.820 0.273 0.000 2.256 128 A HA 0.806 5.124 4.320 -0.003 0.000 0.318 128 A C -2.177 175.667 177.584 0.433 0.000 1.103 128 A CA -0.707 51.491 52.037 0.267 0.000 0.860 128 A CB 1.045 20.143 19.000 0.164 0.000 1.182 128 A HN 1.137 nan 8.150 nan 0.000 0.501 129 Y N -0.027 120.417 120.300 0.240 0.000 2.396 129 Y HA 0.523 5.071 4.550 -0.003 0.000 0.332 129 Y C -1.310 174.686 175.900 0.160 0.000 1.034 129 Y CA -0.692 57.547 58.100 0.231 0.000 1.057 129 Y CB 1.730 40.341 38.460 0.252 0.000 1.220 129 Y HN 0.514 nan 8.280 nan 0.000 0.440 130 L N 7.141 128.361 121.223 -0.005 0.000 2.337 130 L HA 0.271 4.609 4.340 -0.003 0.000 0.269 130 L C -0.888 176.066 176.870 0.140 0.000 1.018 130 L CA -1.054 53.851 54.840 0.109 0.000 0.876 130 L CB 0.319 42.409 42.059 0.052 0.000 1.236 130 L HN 0.696 nan 8.230 nan 0.000 0.436 131 Y N -1.875 118.602 120.300 0.295 0.000 2.931 131 Y HA 0.469 5.017 4.550 -0.003 0.000 0.330 131 Y C 0.294 176.287 175.900 0.155 0.000 1.115 131 Y CA -1.532 56.750 58.100 0.305 0.000 1.283 131 Y CB -1.187 37.488 38.460 0.358 0.000 1.215 131 Y HN 0.681 nan 8.280 nan 0.000 0.534 132 D N 1.350 121.815 120.400 0.109 0.000 2.417 132 D HA 0.385 5.023 4.640 -0.003 0.000 0.250 132 D C 0.559 176.893 176.300 0.057 0.000 1.166 132 D CA 0.195 54.239 54.000 0.073 0.000 0.881 132 D CB 0.563 nan 40.800 nan 0.000 1.164 132 D HN 0.993 nan 8.370 nan 0.000 0.467 133 S N -0.248 115.477 115.700 0.042 0.000 2.481 133 S HA 0.550 5.018 4.470 -0.003 0.000 0.276 133 S C -0.071 174.537 174.600 0.014 0.000 1.247 133 S CA 0.008 58.219 58.200 0.018 0.000 1.053 133 S CB 0.490 63.698 63.200 0.015 0.000 0.925 133 S HN 1.208 nan 8.310 nan 0.000 0.491 134 D N 1.331 121.727 120.400 -0.007 0.000 2.711 134 D HA 0.467 5.105 4.640 -0.003 0.000 0.204 134 D C -0.452 175.765 176.300 -0.139 0.000 1.257 134 D CA -0.924 53.041 54.000 -0.059 0.000 0.808 134 D CB 0.722 41.472 40.800 -0.082 0.000 1.780 134 D HN 0.479 nan 8.370 nan 0.000 0.537 135 R N 0.911 121.322 120.500 -0.148 0.000 2.978 135 R HA 0.551 4.889 4.340 -0.003 0.000 0.298 135 R C 0.960 176.924 176.300 -0.561 0.000 1.296 135 R CA 0.792 56.748 56.100 -0.239 0.000 1.181 135 R CB -0.359 29.932 30.300 -0.015 0.000 1.348 135 R HN 1.751 nan 8.270 nan 0.000 0.585 136 G N 1.170 109.540 108.800 -0.716 0.000 3.038 136 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.241 136 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.241 136 G C 0.188 174.966 174.900 -0.202 0.000 0.968 136 G CA -0.189 44.578 45.100 -0.556 0.000 0.949 136 G HN 0.399 nan 8.290 nan 0.000 0.394 137 L N 1.740 122.891 121.223 -0.120 0.000 2.711 137 L HA 0.031 4.369 4.340 -0.003 0.000 0.242 137 L C 2.609 179.462 176.870 -0.028 0.000 1.153 137 L CA 0.844 55.658 54.840 -0.043 0.000 0.898 137 L CB -0.161 41.882 42.059 -0.026 0.000 1.044 137 L HN 0.635 nan 8.230 nan 0.000 0.437 138 S N -0.163 115.523 115.700 -0.024 0.000 2.440 138 S HA -0.183 4.286 4.470 -0.003 0.000 0.240 138 S C 1.918 176.521 174.600 0.005 0.000 1.014 138 S CA 1.936 60.138 58.200 0.002 0.000 0.980 138 S CB -0.136 63.083 63.200 0.032 0.000 0.775 138 S HN 0.533 nan 8.310 nan 0.000 0.499 139 T N 2.043 116.604 114.554 0.012 0.000 2.701 139 T HA -0.036 4.312 4.350 -0.003 0.000 0.263 139 T C 2.294 176.982 174.700 -0.020 0.000 1.040 139 T CA 1.718 63.839 62.100 0.035 0.000 1.147 139 T CB -1.165 67.760 68.868 0.093 0.000 0.865 139 T HN 0.527 nan 8.240 nan 0.000 0.426 140 L N 1.674 122.824 121.223 -0.122 0.000 2.081 140 L HA -0.143 4.195 4.340 -0.003 0.000 0.212 140 L C 2.493 179.245 176.870 -0.197 0.000 1.080 140 L CA 2.242 56.830 54.840 -0.420 0.000 0.754 140 L CB -1.850 39.951 42.059 -0.430 0.000 0.893 140 L HN 0.415 nan 8.230 nan 0.000 0.433 141 Q N -0.240 119.507 119.800 -0.088 0.000 1.993 141 Q HA -0.171 4.167 4.340 -0.003 0.000 0.202 141 Q C 2.692 178.687 176.000 -0.009 0.000 0.984 141 Q CA 1.505 57.285 55.803 -0.039 0.000 0.837 141 Q CB -0.468 28.260 28.738 -0.016 0.000 0.902 141 Q HN 0.799 nan 8.270 nan 0.000 0.423 142 A N 0.773 123.598 122.820 0.009 0.000 1.927 142 A HA -0.204 4.114 4.320 -0.003 0.000 0.220 142 A C 2.395 180.026 177.584 0.078 0.000 1.185 142 A CA 1.941 54.002 52.037 0.039 0.000 0.639 142 A CB -0.928 18.100 19.000 0.046 0.000 0.820 142 A HN 0.237 nan 8.150 nan 0.000 0.451 143 V N -0.409 119.565 119.914 0.100 0.000 2.358 143 V HA -0.205 3.913 4.120 -0.003 0.000 0.246 143 V C 2.498 178.720 176.094 0.213 0.000 1.047 143 V CA 1.866 64.310 62.300 0.239 0.000 1.035 143 V CB -0.646 31.315 31.823 0.229 0.000 0.658 143 V HN 0.561 nan 8.190 nan 0.000 0.452 144 L N -0.245 121.025 121.223 0.078 0.000 2.217 144 L HA -0.106 4.232 4.340 -0.003 0.000 0.211 144 L C 2.125 179.007 176.870 0.020 0.000 1.107 144 L CA 1.142 56.011 54.840 0.050 0.000 0.783 144 L CB -0.572 41.487 42.059 -0.001 0.000 0.919 144 L HN 0.326 nan 8.230 nan 0.000 0.442 145 D N -0.940 119.466 120.400 0.011 0.000 2.277 145 D HA -0.079 4.559 4.640 -0.003 0.000 0.208 145 D C 2.225 178.493 176.300 -0.053 0.000 0.962 145 D CA 0.897 54.887 54.000 -0.016 0.000 0.865 145 D CB 0.215 41.010 40.800 -0.007 0.000 0.939 145 D HN 0.176 nan 8.370 nan 0.000 0.510 146 S N 0.323 115.989 115.700 -0.057 0.000 2.441 146 S HA 0.104 4.572 4.470 -0.003 0.000 0.224 146 S C 2.119 176.457 174.600 -0.437 0.000 1.043 146 S CA 0.457 58.526 58.200 -0.219 0.000 0.948 146 S CB 0.187 63.279 63.200 -0.180 0.000 0.810 146 S HN 0.290 nan 8.310 nan 0.000 0.504 147 A N 2.301 125.006 122.820 -0.191 0.000 1.927 147 A HA -0.122 4.196 4.320 -0.003 0.000 0.220 147 A C 2.335 179.797 177.584 -0.203 0.000 1.185 147 A CA 2.018 53.988 52.037 -0.113 0.000 0.639 147 A CB -1.287 17.817 19.000 0.172 0.000 0.820 147 A HN 0.525 nan 8.150 nan 0.000 0.451 148 A N -0.490 122.249 122.820 -0.134 0.000 1.859 148 A HA -0.266 4.052 4.320 -0.003 0.000 0.217 148 A C 2.133 179.622 177.584 -0.158 0.000 1.198 148 A CA 2.140 54.110 52.037 -0.111 0.000 0.629 148 A CB -0.680 18.275 19.000 -0.076 0.000 0.830 148 A HN 0.730 nan 8.150 nan 0.000 0.446 149 E N -0.364 119.713 120.200 -0.204 0.000 2.016 149 E HA -0.143 4.205 4.350 -0.003 0.000 0.190 149 E C 1.917 178.353 176.600 -0.273 0.000 0.985 149 E CA 1.501 57.782 56.400 -0.199 0.000 0.802 149 E CB -0.198 29.398 29.700 -0.173 0.000 0.762 149 E HN 0.455 nan 8.360 nan 0.000 0.448 150 K N 0.882 120.977 120.400 -0.508 0.000 2.591 150 K HA 0.138 4.456 4.320 -0.003 0.000 0.197 150 K C 0.509 176.765 176.600 -0.574 0.000 1.026 150 K CA 1.011 56.930 56.287 -0.612 0.000 1.127 150 K CB -1.394 30.493 32.500 -1.022 0.000 0.871 150 K HN 0.454 nan 8.250 nan 0.000 0.507 151 K N 0.224 120.424 120.400 -0.334 0.000 5.230 151 K HA -0.096 4.222 4.320 -0.003 0.000 0.331 151 K C -0.666 176.011 176.600 0.128 0.000 0.863 151 K CA 1.327 57.561 56.287 -0.089 0.000 1.030 151 K CB -2.401 30.100 32.500 0.001 0.000 1.845 151 K HN 0.705 nan 8.250 nan 0.000 0.404 152 W N -0.938 120.359 121.300 -0.006 0.000 2.839 152 W HA 0.620 5.278 4.660 -0.004 0.000 0.334 152 W C 0.629 177.047 176.519 -0.168 0.000 1.064 152 W CA -0.574 56.729 57.345 -0.071 0.000 1.236 152 W CB 1.174 30.610 29.460 -0.040 0.000 1.405 152 W HN 1.159 nan 8.180 nan 0.000 0.478 153 Q N 1.822 121.615 119.800 -0.012 0.000 2.377 153 Q HA 0.598 4.936 4.340 -0.003 0.000 0.249 153 Q C -0.871 174.961 176.000 -0.280 0.000 1.005 153 Q CA -0.374 55.366 55.803 -0.105 0.000 0.912 153 Q CB 1.047 29.736 28.738 -0.081 0.000 1.223 153 Q HN 0.361 nan 8.270 nan 0.000 0.459 154 V N 2.683 122.471 119.914 -0.210 0.000 2.357 154 V HA 0.412 4.530 4.120 -0.003 0.000 0.284 154 V C 0.292 176.345 176.094 -0.069 0.000 1.018 154 V CA -0.679 61.473 62.300 -0.248 0.000 0.841 154 V CB 1.742 33.493 31.823 -0.120 0.000 0.991 154 V HN 0.837 nan 8.190 nan 0.000 0.437 155 T N 5.153 119.689 114.554 -0.029 0.000 2.794 155 T HA 0.490 4.838 4.350 -0.003 0.000 0.304 155 T C 0.416 175.183 174.700 0.111 0.000 0.973 155 T CA -0.048 62.072 62.100 0.034 0.000 0.972 155 T CB 0.614 69.500 68.868 0.029 0.000 0.952 155 T HN 0.856 nan 8.240 nan 0.000 0.509 156 A N 4.469 127.348 122.820 0.099 0.000 2.320 156 A HA 0.699 5.017 4.320 -0.003 0.000 0.287 156 A C 0.032 177.690 177.584 0.124 0.000 1.181 156 A CA -0.570 51.549 52.037 0.136 0.000 0.831 156 A CB -0.034 19.005 19.000 0.065 0.000 1.102 156 A HN 0.887 nan 8.150 nan 0.000 0.513 157 I N 2.768 123.440 120.570 0.170 0.000 2.542 157 I HA 0.111 4.279 4.170 -0.003 0.000 0.278 157 I C -0.875 175.325 176.117 0.139 0.000 1.069 157 I CA -0.693 60.685 61.300 0.129 0.000 1.100 157 I CB 1.442 39.512 38.000 0.116 0.000 1.204 157 I HN 0.611 nan 8.210 nan 0.000 0.470 158 N N 5.486 124.252 118.700 0.110 0.000 2.484 158 N HA 0.081 4.819 4.740 -0.003 0.000 0.295 158 N C 0.953 176.512 175.510 0.082 0.000 1.240 158 N CA -0.004 53.108 53.050 0.102 0.000 1.085 158 N CB 0.355 38.885 38.487 0.071 0.000 1.465 158 N HN 0.662 nan 8.380 nan 0.000 0.496 159 V N 0.885 120.852 119.914 0.089 0.000 3.264 159 V HA 0.112 4.230 4.120 -0.003 0.000 0.343 159 V C 1.615 177.742 176.094 0.054 0.000 1.235 159 V CA 1.146 63.486 62.300 0.065 0.000 1.439 159 V CB -0.921 nan 31.823 nan 0.000 1.119 159 V HN 0.652 nan 8.190 nan 0.000 0.423 160 G N 0.137 108.968 108.800 0.052 0.000 2.662 160 G HA2 -0.077 3.881 3.960 -0.003 0.000 0.212 160 G HA3 -0.077 3.881 3.960 -0.003 0.000 0.212 160 G C 1.175 176.095 174.900 0.034 0.000 1.141 160 G CA 0.858 45.983 45.100 0.042 0.000 0.797 160 G HN 0.701 nan 8.290 nan 0.000 0.531 161 N N 0.590 119.309 118.700 0.032 0.000 2.124 161 N HA 0.173 4.911 4.740 -0.003 0.000 0.188 161 N C 1.431 176.955 175.510 0.024 0.000 1.045 161 N CA 1.069 54.135 53.050 0.026 0.000 0.846 161 N CB -0.528 37.974 38.487 0.025 0.000 1.020 161 N HN 0.548 nan 8.380 nan 0.000 0.432 162 I N 0.151 120.735 120.570 0.024 0.000 6.400 162 I HA -0.158 4.010 4.170 -0.003 0.000 0.126 162 I C 0.331 176.458 176.117 0.016 0.000 1.494 162 I CA 0.959 62.271 61.300 0.020 0.000 2.484 162 I CB -2.869 35.143 38.000 0.020 0.000 2.837 162 I HN 0.591 nan 8.210 nan 0.000 0.286 170 T N -1.969 112.589 114.554 0.007 0.000 3.228 170 T HA 0.169 4.517 4.350 -0.003 0.000 0.261 170 T C 1.906 176.612 174.700 0.009 0.000 1.171 170 T CA 1.986 64.091 62.100 0.009 0.000 1.056 170 T CB -1.332 67.544 68.868 0.013 0.000 0.938 170 T HN 1.248 nan 8.240 nan 0.000 0.539 171 Y N 0.884 121.187 120.300 0.006 0.000 2.274 171 Y HA 0.115 4.663 4.550 -0.003 0.000 0.290 171 Y C 3.022 178.921 175.900 -0.001 0.000 1.145 171 Y CA 1.585 59.687 58.100 0.004 0.000 1.203 171 Y CB -1.432 nan 38.460 nan 0.000 0.984 171 Y HN 0.676 nan 8.280 nan 0.000 0.533 172 R N -0.116 120.382 120.500 -0.004 0.000 2.090 172 R HA -0.042 4.297 4.340 -0.003 0.000 0.228 172 R C 2.603 178.902 176.300 -0.002 0.000 1.110 172 R CA 1.678 57.773 56.100 -0.008 0.000 0.973 172 R CB -1.607 28.688 30.300 -0.009 0.000 0.869 172 R HN 0.700 nan 8.270 nan 0.000 0.440 173 S N -0.288 115.415 115.700 0.004 0.000 2.423 173 S HA 0.047 4.515 4.470 -0.003 0.000 0.231 173 S C 2.370 176.979 174.600 0.016 0.000 1.014 173 S CA 1.405 59.610 58.200 0.009 0.000 0.965 173 S CB -0.699 62.507 63.200 0.010 0.000 0.785 173 S HN 0.764 nan 8.310 nan 0.000 0.495 174 L N 1.036 122.271 121.223 0.020 0.000 1.921 174 L HA 0.135 4.473 4.340 -0.003 0.000 0.219 174 L C 2.937 179.829 176.870 0.037 0.000 1.081 174 L CA 2.915 57.775 54.840 0.032 0.000 0.771 174 L CB -2.264 39.817 42.059 0.037 0.000 0.888 174 L HN 0.616 nan 8.230 nan 0.000 0.433 175 F N -0.273 119.694 119.950 0.029 0.000 2.115 175 F HA -0.118 4.408 4.527 -0.003 0.000 0.300 175 F C 2.916 178.735 175.800 0.031 0.000 1.092 175 F CA 4.453 62.471 58.000 0.030 0.000 1.245 175 F CB -1.629 37.356 39.000 -0.025 0.000 0.995 175 F HN 0.786 nan 8.300 nan 0.000 0.481 176 Q N 0.088 119.895 119.800 0.012 0.000 2.061 176 Q HA -0.196 4.142 4.340 -0.003 0.000 0.204 176 Q C 1.900 177.910 176.000 0.016 0.000 0.984 176 Q CA 3.039 58.846 55.803 0.007 0.000 0.846 176 Q CB -2.320 26.418 28.738 0.001 0.000 0.902 176 Q HN 1.032 nan 8.270 nan 0.000 0.421 177 D N -0.542 119.870 120.400 0.020 0.000 2.219 177 D HA 0.263 4.901 4.640 -0.003 0.000 0.205 177 D C 1.963 178.278 176.300 0.026 0.000 0.970 177 D CA 2.104 56.116 54.000 0.020 0.000 0.851 177 D CB -0.703 40.110 40.800 0.021 0.000 0.943 177 D HN 1.066 nan 8.370 nan 0.000 0.488 178 L N -0.436 120.813 121.223 0.043 0.000 2.627 178 L HA 0.555 4.894 4.340 -0.003 0.000 0.233 178 L C 2.075 178.977 176.870 0.053 0.000 1.144 178 L CA 1.764 56.636 54.840 0.054 0.000 0.892 178 L CB -0.698 41.417 42.059 0.092 0.000 1.039 178 L HN 0.321 nan 8.230 nan 0.000 0.442 179 E N -0.818 119.406 120.200 0.039 0.000 2.476 179 E HA 0.322 4.670 4.350 -0.003 0.000 0.199 179 E C 2.028 178.626 176.600 -0.004 0.000 1.021 179 E CA 1.005 57.417 56.400 0.020 0.000 0.907 179 E CB 0.053 29.762 29.700 0.015 0.000 0.974 179 E HN 0.515 nan 8.360 nan 0.000 0.489 180 L N 0.716 121.939 121.223 -0.000 0.000 1.989 180 L HA -0.103 4.235 4.340 -0.003 0.000 0.211 180 L C 2.518 179.379 176.870 -0.014 0.000 1.071 180 L CA 3.063 57.900 54.840 -0.006 0.000 0.749 180 L CB -2.244 39.814 42.059 -0.002 0.000 0.890 180 L HN 0.365 nan 8.230 nan 0.000 0.431 181 K N -0.950 119.437 120.400 -0.021 0.000 2.426 181 K HA 0.453 4.772 4.320 -0.003 0.000 0.193 181 K C 1.853 178.423 176.600 -0.049 0.000 1.028 181 K CA 1.946 58.212 56.287 -0.034 0.000 1.047 181 K CB -1.018 31.458 32.500 -0.041 0.000 0.821 181 K HN 2.077 nan 8.250 nan 0.000 0.513 182 K N 1.229 121.601 120.400 -0.048 0.000 3.088 182 K HA -0.209 4.110 4.320 -0.003 0.000 0.273 182 K C 0.088 176.606 176.600 -0.137 0.000 1.111 182 K CA 1.841 58.083 56.287 -0.074 0.000 0.803 182 K CB -2.941 29.525 32.500 -0.056 0.000 1.226 182 K HN 1.127 nan 8.250 nan 0.000 0.485 183 E N -1.347 118.775 120.200 -0.129 0.000 2.217 183 E HA 0.569 4.918 4.350 -0.003 0.000 0.279 183 E C 0.594 177.038 176.600 -0.259 0.000 1.068 183 E CA -0.022 56.265 56.400 -0.189 0.000 0.882 183 E CB 1.067 30.680 29.700 -0.145 0.000 1.039 183 E HN 0.699 nan 8.360 nan 0.000 0.418 184 R N 4.455 124.681 120.500 -0.458 0.000 2.700 184 R HA 0.238 4.576 4.340 -0.003 0.000 0.377 184 R C -0.053 175.908 176.300 -0.565 0.000 1.130 184 R CA -0.410 55.219 56.100 -0.785 0.000 1.055 184 R CB -0.068 29.248 30.300 -1.639 0.000 1.387 184 R HN 0.560 nan 8.270 nan 0.000 0.580 185 R N 0.008 120.198 120.500 -0.516 0.000 2.393 185 R HA 0.687 5.026 4.340 -0.003 0.000 0.315 185 R C -1.276 174.741 176.300 -0.473 0.000 0.952 185 R CA -0.789 54.831 56.100 -0.800 0.000 0.842 185 R CB 2.332 31.664 30.300 -1.615 0.000 1.163 185 R HN 0.128 nan 8.270 nan 0.000 0.450 186 V N 4.729 124.509 119.914 -0.222 0.000 2.760 186 V HA 0.476 4.595 4.120 -0.003 0.000 0.309 186 V C -0.208 176.034 176.094 0.247 0.000 1.077 186 V CA -0.824 61.538 62.300 0.102 0.000 0.910 186 V CB 2.438 34.395 31.823 0.224 0.000 1.008 186 V HN 0.645 nan 8.190 nan 0.000 0.424 187 I N 4.655 125.311 120.570 0.143 0.000 2.359 187 I HA 0.421 4.590 4.170 -0.003 0.000 0.294 187 I C -1.123 174.894 176.117 -0.167 0.000 0.987 187 I CA -0.636 60.642 61.300 -0.036 0.000 1.225 187 I CB 1.717 39.559 38.000 -0.263 0.000 1.366 187 I HN 0.346 nan 8.210 nan 0.000 0.466 188 L N 6.052 127.238 121.223 -0.062 0.000 2.301 188 L HA 0.342 4.680 4.340 -0.003 0.000 0.278 188 L C -0.290 176.538 176.870 -0.070 0.000 1.022 188 L CA 0.014 54.823 54.840 -0.052 0.000 0.854 188 L CB 0.621 42.707 42.059 0.044 0.000 1.226 188 L HN 0.418 nan 8.230 nan 0.000 0.429 189 D N 3.533 123.857 120.400 -0.127 0.000 2.460 189 D HA 0.627 5.265 4.640 -0.003 0.000 0.232 189 D C -0.724 175.608 176.300 0.052 0.000 1.079 189 D CA -0.035 53.955 54.000 -0.016 0.000 0.864 189 D CB 0.933 41.761 40.800 0.046 0.000 1.048 189 D HN 0.640 nan 8.370 nan 0.000 0.523 190 C N 0.304 119.639 119.300 0.058 0.000 3.241 190 C HA 0.837 5.295 4.460 -0.003 0.000 0.354 190 C C 0.300 175.333 174.990 0.072 0.000 1.462 190 C CA -0.730 58.326 59.018 0.063 0.000 1.169 190 C CB 0.277 28.049 27.740 0.053 0.000 1.618 190 C HN 0.500 nan 8.230 nan 0.000 0.429 191 E N -0.194 120.047 120.200 0.067 0.000 2.374 191 E HA 0.578 4.926 4.350 -0.003 0.000 0.260 191 E C 1.358 177.998 176.600 0.067 0.000 1.101 191 E CA 0.576 57.021 56.400 0.075 0.000 0.907 191 E CB 0.126 29.866 29.700 0.066 0.000 1.014 191 E HN 1.684 nan 8.360 nan 0.000 0.427 192 R N 0.694 121.240 120.500 0.077 0.000 2.103 192 R HA -0.184 4.154 4.340 -0.003 0.000 0.242 192 R C 1.910 178.234 176.300 0.039 0.000 1.142 192 R CA 2.538 58.675 56.100 0.063 0.000 0.960 192 R CB -1.222 29.122 30.300 0.074 0.000 0.858 192 R HN 0.798 nan 8.270 nan 0.000 0.439 193 D N 0.072 120.496 120.400 0.040 0.000 2.097 193 D HA -0.026 4.612 4.640 -0.003 0.000 0.195 193 D C 2.520 178.831 176.300 0.019 0.000 0.989 193 D CA 2.543 56.560 54.000 0.027 0.000 0.827 193 D CB -0.282 40.536 40.800 0.030 0.000 0.966 193 D HN 0.595 nan 8.370 nan 0.000 0.456 194 K N 1.115 121.530 120.400 0.025 0.000 2.097 194 K HA 0.008 4.326 4.320 -0.003 0.000 0.206 194 K C 2.385 178.989 176.600 0.008 0.000 1.049 194 K CA 1.648 57.947 56.287 0.019 0.000 0.933 194 K CB -1.634 30.884 32.500 0.029 0.000 0.717 194 K HN 0.231 nan 8.250 nan 0.000 0.442 195 V N 1.260 121.179 119.914 0.009 0.000 2.214 195 V HA -0.286 3.832 4.120 -0.003 0.000 0.244 195 V C 2.540 178.614 176.094 -0.033 0.000 1.045 195 V CA 3.919 66.214 62.300 -0.009 0.000 0.993 195 V CB -1.859 29.964 31.823 0.001 0.000 0.633 195 V HN 0.735 nan 8.190 nan 0.000 0.449 196 N N 0.355 119.038 118.700 -0.028 0.000 2.133 196 N HA -0.314 4.424 4.740 -0.003 0.000 0.193 196 N C 1.866 177.351 175.510 -0.042 0.000 1.012 196 N CA 3.976 57.002 53.050 -0.040 0.000 0.871 196 N CB -1.654 36.818 38.487 -0.025 0.000 1.011 196 N HN 0.980 nan 8.380 nan 0.000 0.435 197 D N -0.556 119.828 120.400 -0.027 0.000 2.103 197 D HA 0.265 4.903 4.640 -0.003 0.000 0.199 197 D C 2.272 178.551 176.300 -0.035 0.000 0.978 197 D CA 2.560 56.546 54.000 -0.024 0.000 0.829 197 D CB -0.955 nan 40.800 nan 0.000 0.981 197 D HN 1.018 nan 8.370 nan 0.000 0.464 198 I N 0.031 120.579 120.570 -0.036 0.000 3.001 198 I HA 0.470 4.638 4.170 -0.003 0.000 0.268 198 I C 2.920 178.983 176.117 -0.090 0.000 1.267 198 I CA 1.746 63.019 61.300 -0.045 0.000 1.472 198 I CB -1.276 36.709 38.000 -0.025 0.000 1.089 198 I HN 0.558 nan 8.210 nan 0.000 0.468 199 V N 0.033 119.882 119.914 -0.108 0.000 2.273 199 V HA -0.229 3.889 4.120 -0.003 0.000 0.242 199 V C 2.132 178.140 176.094 -0.143 0.000 1.035 199 V CA 2.690 64.890 62.300 -0.167 0.000 1.013 199 V CB -1.260 30.473 31.823 -0.151 0.000 0.652 199 V HN 0.482 nan 8.190 nan 0.000 0.452 200 D N -0.321 120.022 120.400 -0.096 0.000 2.351 200 D HA 0.049 4.687 4.640 -0.003 0.000 0.216 200 D C 2.392 178.650 176.300 -0.070 0.000 0.968 200 D CA 1.347 55.302 54.000 -0.075 0.000 0.899 200 D CB -0.187 40.581 40.800 -0.053 0.000 0.907 200 D HN 0.947 nan 8.370 nan 0.000 0.514 201 Q N -0.341 119.415 119.800 -0.073 0.000 2.432 201 Q HA 0.336 4.674 4.340 -0.003 0.000 0.205 201 Q C 2.279 178.232 176.000 -0.080 0.000 0.945 201 Q CA 0.982 56.748 55.803 -0.062 0.000 0.924 201 Q CB -1.023 27.686 28.738 -0.048 0.000 1.016 201 Q HN 0.656 nan 8.270 nan 0.000 0.503 202 V N -0.381 119.465 119.914 -0.113 0.000 2.649 202 V HA 0.159 4.277 4.120 -0.003 0.000 0.248 202 V C 2.693 178.722 176.094 -0.109 0.000 1.054 202 V CA 2.104 64.321 62.300 -0.139 0.000 1.073 202 V CB -0.861 30.844 31.823 -0.197 0.000 0.699 202 V HN 0.684 nan 8.190 nan 0.000 0.463 203 I N -0.278 120.241 120.570 -0.084 0.000 2.162 203 I HA 0.045 4.214 4.170 -0.003 0.000 0.238 203 I C 1.859 177.950 176.117 -0.042 0.000 1.076 203 I CA 2.184 63.452 61.300 -0.054 0.000 1.353 203 I CB -1.000 36.973 38.000 -0.045 0.000 1.063 203 I HN 0.464 nan 8.210 nan 0.000 0.408 204 T N -0.504 114.025 114.554 -0.042 0.000 2.907 204 T HA 0.491 4.839 4.350 -0.003 0.000 0.298 204 T C 1.069 175.748 174.700 -0.035 0.000 1.017 204 T CA 1.312 63.392 62.100 -0.032 0.000 1.118 204 T CB 0.267 69.119 68.868 -0.028 0.000 0.948 204 T HN 2.314 nan 8.240 nan 0.000 0.531 205 I N 1.294 121.848 120.570 -0.027 0.000 6.045 205 I HA -0.105 4.063 4.170 -0.003 0.000 0.133 205 I C 0.673 176.767 176.117 -0.038 0.000 1.812 205 I CA 1.404 62.688 61.300 -0.026 0.000 2.105 205 I CB -2.165 nan 38.000 nan 0.000 3.414 205 I HN 1.197 nan 8.210 nan 0.000 0.192 206 G N 0.679 109.451 108.800 -0.046 0.000 3.164 206 G HA2 0.603 4.561 3.960 -0.003 0.000 0.312 206 G HA3 0.603 4.561 3.960 -0.003 0.000 0.312 206 G C -0.541 174.326 174.900 -0.054 0.000 1.530 206 G CA 0.220 45.276 45.100 -0.074 0.000 1.079 206 G HN 0.935 nan 8.290 nan 0.000 0.527 207 K N 1.913 122.288 120.400 -0.041 0.000 2.376 207 K HA 0.445 4.763 4.320 -0.003 0.000 0.257 207 K C -0.688 175.850 176.600 -0.104 0.000 0.939 207 K CA -0.815 55.472 56.287 0.000 0.000 0.809 207 K CB 1.234 33.752 32.500 0.030 0.000 1.121 207 K HN 0.758 nan 8.250 nan 0.000 0.425 208 H N 0.312 119.453 119.070 0.119 0.000 2.472 208 H HA 0.406 4.960 4.556 -0.003 0.000 0.335 208 H C 0.557 175.943 175.328 0.097 0.000 1.136 208 H CA -0.807 55.305 56.048 0.107 0.000 1.264 208 H CB 1.212 31.048 29.762 0.123 0.000 1.486 208 H HN 0.342 nan 8.280 nan 0.000 0.517 209 V N 0.050 120.061 119.914 0.160 0.000 3.170 209 V HA 0.323 4.441 4.120 -0.003 0.000 0.354 209 V C 1.353 177.565 176.094 0.195 0.000 1.350 209 V CA 1.028 63.341 62.300 0.022 0.000 1.244 209 V CB -1.447 30.355 31.823 -0.036 0.000 1.222 209 V HN 0.942 nan 8.190 nan 0.000 0.478 210 K N -0.331 120.267 120.400 0.330 0.000 2.309 210 K HA 0.425 4.743 4.320 -0.003 0.000 0.210 210 K C 1.882 178.611 176.600 0.216 0.000 1.114 210 K CA 0.739 57.154 56.287 0.213 0.000 0.912 210 K CB -0.684 31.869 32.500 0.089 0.000 1.198 210 K HN 1.000 nan 8.250 nan 0.000 0.471 211 G N 0.753 109.665 108.800 0.187 0.000 3.229 211 G HA2 0.256 4.214 3.960 -0.003 0.000 0.214 211 G HA3 0.256 4.214 3.960 -0.003 0.000 0.214 211 G C -0.131 174.755 174.900 -0.022 0.000 1.256 211 G CA 0.003 45.111 45.100 0.013 0.000 1.042 211 G HN 0.471 nan 8.290 nan 0.000 0.497 212 Y N -1.263 119.017 120.300 -0.034 0.000 2.387 212 Y HA 0.438 4.986 4.550 -0.003 0.000 0.336 212 Y C 0.243 175.946 175.900 -0.328 0.000 1.067 212 Y CA -1.036 56.929 58.100 -0.225 0.000 1.114 212 Y CB 1.693 39.996 38.460 -0.262 0.000 1.208 212 Y HN 0.200 nan 8.280 nan 0.000 0.458 213 H N 2.973 121.795 119.070 -0.414 0.000 2.511 213 H HA 0.399 4.953 4.556 -0.003 0.000 0.328 213 H C -1.733 173.436 175.328 -0.265 0.000 1.044 213 H CA -0.795 55.115 56.048 -0.229 0.000 1.212 213 H CB 0.658 30.416 29.762 -0.008 0.000 1.428 213 H HN 0.631 nan 8.280 nan 0.000 0.483 214 Y N 5.116 125.729 120.300 0.521 0.000 2.335 214 Y HA 0.335 4.883 4.550 -0.003 0.000 0.338 214 Y C -0.199 175.908 175.900 0.345 0.000 0.977 214 Y CA -0.849 57.469 58.100 0.364 0.000 1.114 214 Y CB 1.312 39.900 38.460 0.214 0.000 1.182 214 Y HN 0.461 nan 8.280 nan 0.000 0.463 215 I N 5.057 125.851 120.570 0.373 0.000 2.362 215 I HA 0.290 4.458 4.170 -0.003 0.000 0.289 215 I C -0.943 175.297 176.117 0.206 0.000 0.994 215 I CA -0.731 60.681 61.300 0.187 0.000 1.158 215 I CB 1.104 39.082 38.000 -0.037 0.000 1.315 215 I HN 0.448 nan 8.210 nan 0.000 0.451 216 I N 6.332 127.059 120.570 0.262 0.000 2.301 216 I HA 0.222 4.390 4.170 -0.003 0.000 0.292 216 I C 0.769 177.083 176.117 0.329 0.000 1.046 216 I CA 0.196 61.656 61.300 0.266 0.000 1.282 216 I CB 1.333 39.528 38.000 0.325 0.000 1.409 216 I HN 0.571 nan 8.210 nan 0.000 0.484 217 A N 7.539 130.485 122.820 0.210 0.000 3.015 217 A HA 0.474 4.792 4.320 -0.003 0.000 0.293 217 A C 0.171 177.795 177.584 0.067 0.000 1.572 217 A CA -0.250 51.880 52.037 0.154 0.000 1.274 217 A CB -0.919 18.100 19.000 0.032 0.000 1.156 217 A HN 0.896 nan 8.150 nan 0.000 0.562 218 N N -0.782 117.991 118.700 0.122 0.000 3.039 218 N HA 0.505 5.243 4.740 -0.003 0.000 0.257 218 N C -0.652 174.806 175.510 -0.086 0.000 1.497 218 N CA -1.072 51.976 53.050 -0.004 0.000 0.861 218 N CB 0.840 39.365 38.487 0.064 0.000 1.479 218 N HN 0.040 nan 8.380 nan 0.000 0.547 219 L N -0.406 120.541 121.223 -0.460 0.000 2.872 219 L HA 0.442 4.780 4.340 -0.003 0.000 0.245 219 L C 0.746 177.254 176.870 -0.604 0.000 1.211 219 L CA -0.004 54.462 54.840 -0.625 0.000 1.013 219 L CB 0.642 42.159 42.059 -0.904 0.000 1.326 219 L HN 0.909 nan 8.230 nan 0.000 0.525 220 G N -1.805 106.868 108.800 -0.210 0.000 4.552 220 G HA2 0.000 3.958 3.960 -0.003 0.000 0.281 220 G HA3 0.000 3.958 3.960 -0.003 0.000 0.281 220 G C 0.569 175.586 174.900 0.195 0.000 1.037 220 G CA -0.279 44.879 45.100 0.096 0.000 0.806 220 G HN 0.063 nan 8.290 nan 0.000 0.495 221 F N 2.117 122.104 119.950 0.061 0.000 2.053 221 F HA -0.282 4.243 4.527 -0.003 0.000 0.295 221 F C 2.712 178.564 175.800 0.086 0.000 1.102 221 F CA 3.091 61.134 58.000 0.071 0.000 1.225 221 F CB -0.257 38.775 39.000 0.053 0.000 0.961 221 F HN 0.273 nan 8.300 nan 0.000 0.495 222 T N -1.411 113.290 114.554 0.245 0.000 2.942 222 T HA 0.075 4.423 4.350 -0.003 0.000 0.265 222 T C 0.977 175.748 174.700 0.118 0.000 1.062 222 T CA 0.977 63.168 62.100 0.151 0.000 1.139 222 T CB -1.463 67.560 68.868 0.258 0.000 0.883 222 T HN 0.412 nan 8.240 nan 0.000 0.468 223 D N 0.442 120.952 120.400 0.183 0.000 2.367 223 D HA 0.493 5.131 4.640 -0.003 0.000 0.255 223 D C 1.071 177.449 176.300 0.131 0.000 1.300 223 D CA 0.379 54.489 54.000 0.185 0.000 0.959 223 D CB -0.962 nan 40.800 nan 0.000 1.064 223 D HN 0.985 nan 8.370 nan 0.000 0.509 224 G N -0.590 108.261 108.800 0.086 0.000 2.130 224 G HA2 0.431 4.390 3.960 -0.003 0.000 0.151 224 G HA3 0.431 4.390 3.960 -0.003 0.000 0.151 224 G C -0.104 174.803 174.900 0.013 0.000 1.173 224 G CA 0.614 45.749 45.100 0.057 0.000 1.278 224 G HN 1.280 nan 8.290 nan 0.000 0.479 225 D N -0.229 120.161 120.400 -0.018 0.000 2.456 225 D HA 0.867 5.505 4.640 -0.003 0.000 0.287 225 D C 1.348 177.591 176.300 -0.095 0.000 1.186 225 D CA 0.654 54.629 54.000 -0.042 0.000 0.916 225 D CB 0.409 41.192 40.800 -0.027 0.000 1.029 225 D HN 1.693 nan 8.370 nan 0.000 0.498 226 L N 0.003 121.149 121.223 -0.129 0.000 2.194 226 L HA 0.552 4.890 4.340 -0.003 0.000 0.197 226 L C 3.203 179.993 176.870 -0.134 0.000 1.106 226 L CA 1.434 56.148 54.840 -0.211 0.000 0.785 226 L CB -1.333 40.538 42.059 -0.314 0.000 0.960 226 L HN 1.054 nan 8.230 nan 0.000 0.465 227 L N 0.080 121.250 121.223 -0.089 0.000 2.549 227 L HA 0.328 4.667 4.340 -0.003 0.000 0.230 227 L C 2.484 179.326 176.870 -0.047 0.000 1.162 227 L CA 2.110 56.917 54.840 -0.054 0.000 0.834 227 L CB -2.662 39.376 42.059 -0.035 0.000 0.947 227 L HN 0.820 nan 8.230 nan 0.000 0.452 228 K N -0.147 120.221 120.400 -0.053 0.000 2.745 228 K HA 0.700 5.018 4.320 -0.003 0.000 0.223 228 K C 0.117 176.688 176.600 -0.049 0.000 1.057 228 K CA 0.931 57.193 56.287 -0.042 0.000 1.217 228 K CB -1.396 31.084 32.500 -0.034 0.000 0.993 228 K HN 2.003 nan 8.250 nan 0.000 0.478 229 I N -1.970 118.568 120.570 -0.054 0.000 2.743 229 I HA 0.696 4.864 4.170 -0.003 0.000 0.292 229 I C 0.879 176.966 176.117 -0.049 0.000 1.343 229 I CA -0.153 61.111 61.300 -0.059 0.000 1.038 229 I CB 0.816 38.767 38.000 -0.082 0.000 1.311 229 I HN 0.353 nan 8.210 nan 0.000 0.426 230 Q N 3.564 123.339 119.800 -0.042 0.000 2.224 230 Q HA 0.351 4.689 4.340 -0.003 0.000 0.203 230 Q C 2.624 178.610 176.000 -0.024 0.000 0.970 230 Q CA 3.699 59.485 55.803 -0.028 0.000 0.865 230 Q CB -1.099 27.626 28.738 -0.023 0.000 0.922 230 Q HN 2.859 nan 8.270 nan 0.000 0.445 231 F N -2.200 117.724 119.950 -0.044 0.000 2.597 231 F HA -0.166 4.360 4.527 -0.003 0.000 0.617 231 F C 2.389 178.190 175.800 0.002 0.000 0.497 231 F CA 2.570 60.547 58.000 -0.039 0.000 0.788 231 F CB -1.838 37.163 39.000 0.002 0.000 1.646 231 F HN 1.940 nan 8.300 nan 0.000 0.258 232 G N -1.660 107.148 108.800 0.014 0.000 5.356 232 G HA2 0.018 3.976 3.960 -0.003 0.000 0.309 232 G HA3 0.018 3.976 3.960 -0.003 0.000 0.309 232 G C 1.908 176.847 174.900 0.065 0.000 1.451 232 G CA 2.218 47.340 45.100 0.037 0.000 0.978 232 G HN 2.626 nan 8.290 nan 0.000 0.771 233 G N 1.153 110.025 108.800 0.120 0.000 2.802 233 G HA2 0.163 4.122 3.960 -0.003 0.000 0.222 233 G HA3 0.163 4.122 3.960 -0.003 0.000 0.222 233 G C 1.416 176.349 174.900 0.056 0.000 1.248 233 G CA 3.327 48.498 45.100 0.119 0.000 0.787 233 G HN 2.114 nan 8.290 nan 0.000 0.643 234 A N -0.210 122.640 122.820 0.050 0.000 3.219 234 A HA 0.505 4.823 4.320 -0.003 0.000 0.314 234 A C 0.253 177.890 177.584 0.088 0.000 1.081 234 A CA -0.535 51.559 52.037 0.094 0.000 0.995 234 A CB -0.234 nan 19.000 nan 0.000 1.067 234 A HN 0.240 nan 8.150 nan 0.000 0.533 235 N N 0.712 119.427 118.700 0.025 0.000 2.355 235 N HA 0.111 4.850 4.740 -0.003 0.000 0.282 235 N C -0.687 174.773 175.510 -0.083 0.000 1.374 235 N CA 0.888 53.835 53.050 -0.173 0.000 0.929 235 N CB 0.056 38.317 38.487 -0.377 0.000 1.278 235 N HN 0.232 nan 8.380 nan 0.000 0.491 236 V N 1.799 121.711 119.914 -0.004 0.000 2.656 236 V HA 0.507 4.626 4.120 -0.003 0.000 0.307 236 V C -0.127 176.083 176.094 0.194 0.000 1.051 236 V CA -0.703 61.721 62.300 0.208 0.000 0.893 236 V CB 2.117 34.105 31.823 0.275 0.000 0.999 236 V HN 0.526 nan 8.190 nan 0.000 0.426 237 S N 1.618 117.450 115.700 0.221 0.000 2.634 237 S HA 1.007 5.476 4.470 -0.003 0.000 0.296 237 S C 0.108 174.543 174.600 -0.276 0.000 1.104 237 S CA -0.124 58.032 58.200 -0.074 0.000 0.920 237 S CB 2.201 65.414 63.200 0.023 0.000 1.111 237 S HN 1.306 nan 8.310 nan 0.000 0.493 238 G N 0.185 108.381 108.800 -1.006 0.000 2.427 238 G HA2 0.599 4.558 3.960 -0.003 0.000 0.306 238 G HA3 0.599 4.558 3.960 -0.003 0.000 0.306 238 G C -2.328 171.842 174.900 -1.218 0.000 1.280 238 G CA -0.688 43.839 45.100 -0.955 0.000 0.837 238 G HN 0.467 nan 8.290 nan 0.000 0.482 239 F N 0.425 120.248 119.950 -0.211 0.000 2.556 239 F HA 0.650 5.176 4.527 -0.002 0.000 0.314 239 F C 0.069 175.849 175.800 -0.034 0.000 1.106 239 F CA -0.762 57.156 58.000 -0.137 0.000 0.911 239 F CB 2.644 41.573 39.000 -0.118 0.000 1.190 239 F HN 0.582 nan 8.300 nan 0.000 0.448 240 Q N 2.102 121.986 119.800 0.140 0.000 2.304 240 Q HA 0.543 4.882 4.340 -0.003 0.000 0.270 240 Q C -0.837 175.211 176.000 0.080 0.000 1.035 240 Q CA -0.749 55.124 55.803 0.116 0.000 0.781 240 Q CB 2.561 31.386 28.738 0.146 0.000 1.261 240 Q HN 0.780 nan 8.270 nan 0.000 0.444 241 I N 2.665 123.256 120.570 0.035 0.000 3.860 241 I HA 0.168 4.336 4.170 -0.003 0.000 0.319 241 I C -0.898 175.209 176.117 -0.017 0.000 1.279 241 I CA -0.003 61.314 61.300 0.029 0.000 1.220 241 I CB 1.087 39.094 38.000 0.013 0.000 1.027 241 I HN 0.542 nan 8.210 nan 0.000 0.428 242 V N 2.363 122.238 119.914 -0.065 0.000 2.357 242 V HA 0.362 4.480 4.120 -0.003 0.000 0.284 242 V C -0.565 175.348 176.094 -0.301 0.000 1.018 242 V CA -0.831 61.335 62.300 -0.223 0.000 0.841 242 V CB 1.231 32.846 31.823 -0.348 0.000 0.991 242 V HN 0.051 nan 8.190 nan 0.000 0.437 243 D N 3.195 123.452 120.400 -0.237 0.000 2.317 243 D HA 0.267 4.906 4.640 -0.003 0.000 0.234 243 D C 0.027 176.217 176.300 -0.183 0.000 1.112 243 D CA -0.264 53.653 54.000 -0.138 0.000 0.840 243 D CB 1.313 42.088 40.800 -0.042 0.000 1.078 243 D HN 0.532 nan 8.370 nan 0.000 0.486 244 Y N 1.302 121.626 120.300 0.040 0.000 2.502 244 Y HA 0.056 4.604 4.550 -0.003 0.000 0.295 244 Y C 1.153 177.078 175.900 0.042 0.000 1.193 244 Y CA -0.065 58.061 58.100 0.043 0.000 1.295 244 Y CB 0.424 38.916 38.460 0.053 0.000 1.059 244 Y HN 0.290 nan 8.280 nan 0.000 0.514 245 D N -0.532 119.950 120.400 0.136 0.000 2.340 245 D HA -0.007 4.631 4.640 -0.003 0.000 0.217 245 D C -0.290 176.044 176.300 0.056 0.000 1.081 245 D CA 0.399 54.455 54.000 0.093 0.000 0.842 245 D CB 0.049 40.895 40.800 0.076 0.000 0.934 245 D HN 0.215 nan 8.370 nan 0.000 0.511 246 D N -0.250 120.174 120.400 0.040 0.000 2.280 246 D HA 0.080 4.718 4.640 -0.003 0.000 0.236 246 D C 1.451 177.771 176.300 0.034 0.000 1.082 246 D CA -0.289 53.721 54.000 0.017 0.000 0.834 246 D CB 1.321 42.110 40.800 -0.019 0.000 1.100 246 D HN -0.146 nan 8.370 nan 0.000 0.486 247 S N 4.235 119.957 115.700 0.036 0.000 2.378 247 S HA -0.299 4.170 4.470 -0.003 0.000 0.229 247 S C 2.118 176.753 174.600 0.058 0.000 1.052 247 S CA 0.934 59.161 58.200 0.046 0.000 1.084 247 S CB -0.726 62.496 63.200 0.037 0.000 0.950 247 S HN 0.645 nan 8.310 nan 0.000 0.440 248 L N 1.871 123.123 121.223 0.048 0.000 1.990 248 L HA -0.152 4.186 4.340 -0.003 0.000 0.213 248 L C 3.059 179.976 176.870 0.077 0.000 1.072 248 L CA 2.298 57.177 54.840 0.065 0.000 0.755 248 L CB -0.950 41.139 42.059 0.050 0.000 0.889 248 L HN 0.461 nan 8.230 nan 0.000 0.432 249 V N -1.754 118.177 119.914 0.027 0.000 2.261 249 V HA -0.339 3.779 4.120 -0.003 0.000 0.246 249 V C 2.466 178.651 176.094 0.152 0.000 1.047 249 V CA 2.778 65.087 62.300 0.015 0.000 1.015 249 V CB -0.958 30.808 31.823 -0.094 0.000 0.642 249 V HN 0.449 nan 8.190 nan 0.000 0.446 250 S N -0.232 115.549 115.700 0.135 0.000 2.377 250 S HA -0.281 4.187 4.470 -0.003 0.000 0.224 250 S C 2.466 177.152 174.600 0.142 0.000 1.042 250 S CA 3.105 61.395 58.200 0.150 0.000 1.086 250 S CB -0.629 62.636 63.200 0.108 0.000 0.995 250 S HN 1.034 nan 8.310 nan 0.000 0.428 251 K N 1.145 121.615 120.400 0.116 0.000 2.032 251 K HA -0.231 4.088 4.320 -0.003 0.000 0.218 251 K C 1.772 178.440 176.600 0.112 0.000 1.054 251 K CA 2.352 58.697 56.287 0.096 0.000 0.941 251 K CB -1.872 30.680 32.500 0.087 0.000 0.720 251 K HN 0.448 nan 8.250 nan 0.000 0.449 252 F N 0.684 120.637 119.950 0.006 0.000 2.043 252 F HA -0.227 4.298 4.527 -0.003 0.000 0.297 252 F C 2.172 177.996 175.800 0.040 0.000 1.118 252 F CA 2.165 60.149 58.000 -0.026 0.000 1.202 252 F CB -0.370 38.535 39.000 -0.158 0.000 0.965 252 F HN 0.153 nan 8.300 nan 0.000 0.482 253 I N 1.115 121.855 120.570 0.284 0.000 2.248 253 I HA -0.312 3.856 4.170 -0.003 0.000 0.248 253 I C 2.286 178.459 176.117 0.094 0.000 1.107 253 I CA 1.703 63.146 61.300 0.239 0.000 1.373 253 I CB -0.804 37.381 38.000 0.308 0.000 1.055 253 I HN 0.288 nan 8.210 nan 0.000 0.418 254 E N -0.417 119.815 120.200 0.054 0.000 2.160 254 E HA -0.259 4.089 4.350 -0.003 0.000 0.195 254 E C 2.462 179.038 176.600 -0.040 0.000 0.991 254 E CA 1.542 57.951 56.400 0.016 0.000 0.810 254 E CB -0.169 29.543 29.700 0.019 0.000 0.742 254 E HN 0.566 nan 8.360 nan 0.000 0.466 255 R N 0.441 120.879 120.500 -0.103 0.000 2.161 255 R HA -0.046 4.293 4.340 -0.003 0.000 0.213 255 R C 1.639 177.823 176.300 -0.194 0.000 1.055 255 R CA 0.981 56.989 56.100 -0.154 0.000 0.996 255 R CB -1.463 28.726 30.300 -0.184 0.000 0.901 255 R HN 0.406 nan 8.270 nan 0.000 0.456 256 W N 1.745 122.779 121.300 -0.444 0.000 2.476 256 W HA -0.116 4.542 4.660 -0.003 0.000 0.281 256 W C 1.317 177.738 176.519 -0.163 0.000 1.230 256 W CA 1.766 58.874 57.345 -0.394 0.000 1.287 256 W CB 0.076 29.233 29.460 -0.505 0.000 1.108 256 W HN 0.457 nan 8.180 nan 0.000 0.567 257 S N -0.435 115.270 115.700 0.008 0.000 2.481 257 S HA -0.044 4.424 4.470 -0.003 0.000 0.231 257 S C 1.443 175.981 174.600 -0.102 0.000 0.996 257 S CA 1.403 59.588 58.200 -0.025 0.000 0.942 257 S CB -0.732 62.489 63.200 0.035 0.000 0.768 257 S HN 0.247 nan 8.310 nan 0.000 0.520 258 T N 0.721 115.197 114.554 -0.130 0.000 3.293 258 T HA 0.709 5.058 4.350 -0.003 0.000 0.276 258 T C 0.002 174.614 174.700 -0.147 0.000 1.003 258 T CA 0.062 62.093 62.100 -0.115 0.000 0.916 258 T CB -0.622 68.199 68.868 -0.079 0.000 1.134 258 T HN 0.595 nan 8.240 nan 0.000 0.530 259 L N -0.170 120.919 121.223 -0.223 0.000 2.334 259 L HA 1.063 5.402 4.340 -0.003 0.000 0.272 259 L C 0.312 177.090 176.870 -0.155 0.000 1.020 259 L CA -0.957 53.757 54.840 -0.211 0.000 0.812 259 L CB -0.103 41.740 42.059 -0.361 0.000 1.264 259 L HN 0.541 nan 8.230 nan 0.000 0.439 260 E N 0.076 120.235 120.200 -0.069 0.000 2.217 260 E HA 0.261 4.609 4.350 -0.003 0.000 0.279 260 E C 0.675 177.239 176.600 -0.059 0.000 1.068 260 E CA 0.256 56.621 56.400 -0.057 0.000 0.882 260 E CB 0.362 30.038 29.700 -0.040 0.000 1.039 260 E HN 0.962 nan 8.360 nan 0.000 0.418 261 E N 1.469 121.620 120.200 -0.081 0.000 2.472 261 E HA -0.134 4.215 4.350 -0.003 0.000 0.200 261 E C 2.036 178.603 176.600 -0.054 0.000 1.046 261 E CA 1.339 57.694 56.400 -0.075 0.000 0.871 261 E CB -0.033 29.625 29.700 -0.070 0.000 0.806 261 E HN 0.534 nan 8.360 nan 0.000 0.533 262 K N 0.027 120.388 120.400 -0.065 0.000 2.276 262 K HA 0.120 4.438 4.320 -0.003 0.000 0.198 262 K C 1.828 178.353 176.600 -0.124 0.000 1.052 262 K CA 0.916 57.159 56.287 -0.073 0.000 0.984 262 K CB -0.655 31.807 32.500 -0.065 0.000 0.836 262 K HN 0.286 nan 8.250 nan 0.000 0.490 263 E N -0.917 119.175 120.200 -0.180 0.000 2.318 263 E HA 0.200 4.548 4.350 -0.003 0.000 0.193 263 E C -0.165 176.051 176.600 -0.639 0.000 0.998 263 E CA 0.565 56.728 56.400 -0.396 0.000 0.859 263 E CB -0.094 29.352 29.700 -0.423 0.000 0.812 263 E HN 0.681 nan 8.360 nan 0.000 0.492 264 Y N -0.379 119.859 120.300 -0.103 0.000 2.544 264 Y HA 0.336 4.884 4.550 -0.003 0.000 0.347 264 Y C -2.745 173.085 175.900 -0.116 0.000 1.089 264 Y CA -3.729 54.298 58.100 -0.122 0.000 1.230 264 Y CB 1.395 39.746 38.460 -0.181 0.000 1.101 264 Y HN -0.017 nan 8.280 nan 0.000 0.641 265 P HA 0.044 nan 4.420 nan 0.000 0.261 265 P C 0.980 178.328 177.300 0.079 0.000 1.173 265 P CA 1.823 64.954 63.100 0.052 0.000 0.760 265 P CB 0.620 32.363 31.700 0.071 0.000 0.783 266 G N 2.497 111.327 108.800 0.051 0.000 2.153 266 G HA2 -0.178 3.781 3.960 -0.003 0.000 0.252 266 G HA3 -0.178 3.781 3.960 -0.003 0.000 0.252 266 G C 0.475 175.396 174.900 0.035 0.000 0.994 266 G CA 0.056 45.223 45.100 0.112 0.000 0.698 266 G HN 0.822 nan 8.290 nan 0.000 0.521 267 A N -0.556 122.079 122.820 -0.308 0.000 3.213 267 A HA 0.747 5.065 4.320 -0.003 0.000 0.308 267 A C 0.443 177.448 177.584 -0.965 0.000 1.177 267 A CA 1.273 52.650 52.037 -1.100 0.000 1.010 267 A CB -0.292 18.142 19.000 -0.943 0.000 1.092 267 A HN 2.254 nan 8.150 nan 0.000 0.583 268 H N -1.188 117.531 119.070 -0.585 0.000 2.980 268 H HA 0.662 5.216 4.556 -0.003 0.000 0.254 268 H C -0.242 175.029 175.328 -0.094 0.000 1.406 268 H CA 0.593 56.440 56.048 -0.334 0.000 1.479 268 H CB -0.419 nan 29.762 nan 0.000 2.097 268 H HN 1.227 nan 8.280 nan 0.000 0.658 269 T N -0.614 113.969 114.554 0.047 0.000 2.816 269 T HA 0.818 5.167 4.350 -0.003 0.000 0.299 269 T C 1.339 176.179 174.700 0.232 0.000 1.230 269 T CA -0.117 62.082 62.100 0.165 0.000 1.007 269 T CB 0.635 69.644 68.868 0.234 0.000 1.289 269 T HN 1.371 nan 8.240 nan 0.000 0.508 270 A N 0.492 123.388 122.820 0.126 0.000 2.119 270 A HA 0.469 4.787 4.320 -0.003 0.000 0.216 270 A C 1.522 179.125 177.584 0.033 0.000 1.152 270 A CA 2.096 54.176 52.037 0.071 0.000 0.708 270 A CB -0.641 18.350 19.000 -0.015 0.000 0.805 270 A HN 1.539 nan 8.150 nan 0.000 0.460 271 T N -3.802 110.800 114.554 0.080 0.000 2.693 271 T HA 0.690 5.039 4.350 -0.003 0.000 0.278 271 T C -0.699 174.143 174.700 0.237 0.000 0.994 271 T CA -0.517 61.635 62.100 0.086 0.000 1.033 271 T CB 1.459 70.276 68.868 -0.085 0.000 1.342 271 T HN 0.586 nan 8.240 nan 0.000 0.538 272 I N -0.052 120.668 120.570 0.250 0.000 2.741 272 I HA 0.350 4.518 4.170 -0.003 0.000 0.288 272 I C -1.184 175.010 176.117 0.128 0.000 1.482 272 I CA -0.907 60.459 61.300 0.110 0.000 1.050 272 I CB 1.900 39.771 38.000 -0.215 0.000 1.388 272 I HN 0.743 nan 8.210 nan 0.000 0.428 273 K N 6.184 126.664 120.400 0.134 0.000 2.485 273 K HA -0.007 4.311 4.320 -0.003 0.000 0.277 273 K C 0.554 177.223 176.600 0.116 0.000 0.990 273 K CA 0.439 56.824 56.287 0.163 0.000 0.994 273 K CB 0.494 33.074 32.500 0.133 0.000 0.906 273 K HN 0.638 nan 8.250 nan 0.000 0.488 274 Y N 0.590 120.931 120.300 0.069 0.000 2.274 274 Y HA -0.228 4.320 4.550 -0.003 0.000 0.290 274 Y C 2.026 177.956 175.900 0.049 0.000 1.145 274 Y CA 1.450 59.570 58.100 0.034 0.000 1.203 274 Y CB -0.788 37.700 38.460 0.047 0.000 0.984 274 Y HN 0.670 nan 8.280 nan 0.000 0.533 275 T N -2.970 111.238 114.554 -0.576 0.000 2.951 275 T HA -0.093 4.255 4.350 -0.003 0.000 0.268 275 T C 1.836 176.538 174.700 0.003 0.000 1.073 275 T CA 1.127 63.024 62.100 -0.338 0.000 1.134 275 T CB -0.653 68.033 68.868 -0.302 0.000 0.884 275 T HN 0.393 nan 8.240 nan 0.000 0.479 276 S N 1.650 117.369 115.700 0.032 0.000 2.357 276 S HA 0.212 4.681 4.470 -0.003 0.000 0.221 276 S C 2.666 177.287 174.600 0.036 0.000 1.031 276 S CA 0.785 59.049 58.200 0.107 0.000 0.982 276 S CB -0.814 62.426 63.200 0.066 0.000 0.853 276 S HN 0.738 nan 8.310 nan 0.000 0.458 277 A N 1.832 124.602 122.820 -0.084 0.000 1.917 277 A HA -0.109 4.209 4.320 -0.003 0.000 0.219 277 A C 2.076 179.668 177.584 0.013 0.000 1.182 277 A CA 1.376 53.326 52.037 -0.144 0.000 0.633 277 A CB -0.887 18.010 19.000 -0.173 0.000 0.819 277 A HN 0.469 nan 8.150 nan 0.000 0.448 278 L N -0.979 120.265 121.223 0.035 0.000 2.093 278 L HA -0.148 4.190 4.340 -0.003 0.000 0.208 278 L C 2.759 179.712 176.870 0.139 0.000 1.085 278 L CA 1.730 56.606 54.840 0.061 0.000 0.755 278 L CB -1.075 40.988 42.059 0.007 0.000 0.904 278 L HN 0.378 nan 8.230 nan 0.000 0.435 279 T N -1.076 113.603 114.554 0.209 0.000 2.674 279 T HA -0.253 4.095 4.350 -0.003 0.000 0.265 279 T C 1.700 176.560 174.700 0.266 0.000 1.039 279 T CA 1.447 63.764 62.100 0.362 0.000 1.150 279 T CB -0.414 68.740 68.868 0.477 0.000 0.864 279 T HN 0.297 nan 8.240 nan 0.000 0.427 280 Y N 2.366 122.721 120.300 0.093 0.000 2.081 280 Y HA -0.259 4.289 4.550 -0.003 0.000 0.280 280 Y C 2.133 178.041 175.900 0.013 0.000 1.163 280 Y CA 1.882 60.013 58.100 0.052 0.000 1.135 280 Y CB -0.390 38.035 38.460 -0.059 0.000 0.970 280 Y HN 0.145 nan 8.280 nan 0.000 0.498 281 D N 0.057 120.525 120.400 0.113 0.000 2.221 281 D HA -0.185 4.454 4.640 -0.003 0.000 0.204 281 D C 2.200 178.462 176.300 -0.063 0.000 0.982 281 D CA 1.257 55.249 54.000 -0.012 0.000 0.857 281 D CB -0.569 40.259 40.800 0.048 0.000 0.934 281 D HN 0.528 nan 8.370 nan 0.000 0.475 282 A N 0.458 123.307 122.820 0.047 0.000 1.902 282 A HA -0.140 4.178 4.320 -0.003 0.000 0.217 282 A C 2.486 180.049 177.584 -0.035 0.000 1.181 282 A CA 1.219 53.320 52.037 0.107 0.000 0.623 282 A CB -0.680 18.572 19.000 0.419 0.000 0.818 282 A HN 0.158 nan 8.150 nan 0.000 0.443 283 V N 0.199 120.015 119.914 -0.163 0.000 2.332 283 V HA -0.351 3.767 4.120 -0.003 0.000 0.248 283 V C 2.725 178.536 176.094 -0.472 0.000 1.055 283 V CA 2.381 64.503 62.300 -0.297 0.000 1.038 283 V CB -0.997 30.593 31.823 -0.388 0.000 0.651 283 V HN 0.798 nan 8.190 nan 0.000 0.450 284 Q N -0.128 119.195 119.800 -0.795 0.000 2.084 284 Q HA -0.184 4.154 4.340 -0.003 0.000 0.202 284 Q C 2.285 178.009 176.000 -0.461 0.000 0.978 284 Q CA 2.209 57.344 55.803 -1.114 0.000 0.844 284 Q CB -0.143 27.805 28.738 -1.317 0.000 0.898 284 Q HN 0.487 nan 8.270 nan 0.000 0.426 285 V N 1.161 120.929 119.914 -0.244 0.000 2.287 285 V HA -0.316 3.802 4.120 -0.003 0.000 0.248 285 V C 2.367 178.434 176.094 -0.045 0.000 1.053 285 V CA 2.166 64.423 62.300 -0.070 0.000 1.027 285 V CB -0.513 31.346 31.823 0.060 0.000 0.646 285 V HN 0.490 nan 8.190 nan 0.000 0.447 286 M N -0.288 119.293 119.600 -0.031 0.000 2.279 286 M HA -0.113 4.365 4.480 -0.003 0.000 0.264 286 M C 2.245 178.607 176.300 0.104 0.000 1.062 286 M CA 2.260 57.598 55.300 0.064 0.000 1.099 286 M CB -1.066 31.590 32.600 0.093 0.000 1.394 286 M HN 0.583 nan 8.290 nan 0.000 0.426 287 T N -0.165 114.375 114.554 -0.023 0.000 2.735 287 T HA -0.094 4.254 4.350 -0.003 0.000 0.256 287 T C 1.923 176.640 174.700 0.029 0.000 1.042 287 T CA 1.076 63.174 62.100 -0.002 0.000 1.147 287 T CB -0.327 68.486 68.868 -0.092 0.000 0.865 287 T HN 0.154 nan 8.240 nan 0.000 0.421 288 E N 1.138 121.317 120.200 -0.035 0.000 2.233 288 E HA -0.117 4.231 4.350 -0.003 0.000 0.199 288 E C 2.563 179.161 176.600 -0.004 0.000 1.004 288 E CA 1.168 57.560 56.400 -0.013 0.000 0.819 288 E CB -0.345 29.336 29.700 -0.032 0.000 0.738 288 E HN 0.663 nan 8.360 nan 0.000 0.478 289 A N 0.029 122.845 122.820 -0.007 0.000 1.854 289 A HA -0.106 4.212 4.320 -0.003 0.000 0.214 289 A C 2.000 179.502 177.584 -0.138 0.000 1.192 289 A CA 0.952 52.936 52.037 -0.090 0.000 0.611 289 A CB -0.738 18.177 19.000 -0.141 0.000 0.832 289 A HN 0.172 nan 8.150 nan 0.000 0.442 290 F N -0.121 119.800 119.950 -0.048 0.000 2.206 290 F HA -0.033 4.492 4.527 -0.004 0.000 0.298 290 F C 2.402 178.178 175.800 -0.040 0.000 1.090 290 F CA 1.420 59.391 58.000 -0.049 0.000 1.323 290 F CB -0.189 38.784 39.000 -0.045 0.000 1.028 290 F HN 0.209 nan 8.300 nan 0.000 0.492 291 R N 1.023 121.606 120.500 0.139 0.000 2.117 291 R HA -0.232 4.106 4.340 -0.003 0.000 0.243 291 R C 1.474 177.792 176.300 0.030 0.000 1.143 291 R CA 2.355 58.497 56.100 0.071 0.000 0.968 291 R CB -0.715 29.616 30.300 0.052 0.000 0.863 291 R HN 0.406 nan 8.270 nan 0.000 0.444 292 N N -0.080 118.619 118.700 -0.001 0.000 2.300 292 N HA -0.041 4.697 4.740 -0.003 0.000 0.179 292 N C 1.828 177.309 175.510 -0.047 0.000 1.016 292 N CA 0.681 53.714 53.050 -0.028 0.000 0.876 292 N CB 0.045 38.506 38.487 -0.044 0.000 0.979 292 N HN 0.168 nan 8.380 nan 0.000 0.432 293 L N 1.355 122.533 121.223 -0.075 0.000 1.976 293 L HA -0.197 4.141 4.340 -0.003 0.000 0.209 293 L C 3.170 180.023 176.870 -0.028 0.000 1.071 293 L CA 1.578 56.366 54.840 -0.086 0.000 0.746 293 L CB -0.761 41.205 42.059 -0.154 0.000 0.890 293 L HN 0.232 nan 8.230 nan 0.000 0.432 294 R N 0.860 121.369 120.500 0.015 0.000 2.112 294 R HA -0.282 4.056 4.340 -0.003 0.000 0.242 294 R C 2.180 178.485 176.300 0.008 0.000 1.137 294 R CA 2.343 58.457 56.100 0.024 0.000 0.944 294 R CB -1.453 28.874 30.300 0.045 0.000 0.857 294 R HN 0.436 nan 8.270 nan 0.000 0.435 295 K N -0.570 119.833 120.400 0.005 0.000 2.034 295 K HA -0.242 4.076 4.320 -0.003 0.000 0.214 295 K C 2.592 179.189 176.600 -0.006 0.000 1.051 295 K CA 2.537 58.824 56.287 0.001 0.000 0.931 295 K CB -0.361 32.139 32.500 -0.001 0.000 0.715 295 K HN 0.561 nan 8.250 nan 0.000 0.446 296 Q N 0.108 119.900 119.800 -0.014 0.000 2.431 296 Q HA 0.107 4.445 4.340 -0.003 0.000 0.210 296 Q C 0.972 176.963 176.000 -0.015 0.000 0.958 296 Q CA 1.403 57.196 55.803 -0.017 0.000 0.957 296 Q CB -0.863 27.859 28.738 -0.027 0.000 1.007 296 Q HN 0.595 nan 8.270 nan 0.000 0.511 297 R N -1.200 119.293 120.500 -0.010 0.000 3.651 297 R HA -0.122 4.216 4.340 -0.003 0.000 0.292 297 R C 0.094 176.388 176.300 -0.011 0.000 1.161 297 R CA 1.269 57.365 56.100 -0.007 0.000 0.787 297 R CB -3.058 27.240 30.300 -0.004 0.000 1.249 297 R HN 0.761 nan 8.270 nan 0.000 0.476 298 I N 1.298 121.856 120.570 -0.020 0.000 2.301 298 I HA 0.240 4.408 4.170 -0.003 0.000 0.292 298 I C 0.791 176.894 176.117 -0.023 0.000 1.046 298 I CA -0.498 60.785 61.300 -0.029 0.000 1.282 298 I CB 1.757 39.725 38.000 -0.053 0.000 1.409 298 I HN 0.454 nan 8.210 nan 0.000 0.484 299 E N 6.841 127.033 120.200 -0.013 0.000 1.941 299 E HA 0.437 4.786 4.350 -0.003 0.000 0.275 299 E C -0.056 176.536 176.600 -0.013 0.000 1.113 299 E CA -0.391 56.006 56.400 -0.005 0.000 0.878 299 E CB 0.405 30.109 29.700 0.005 0.000 1.070 299 E HN 0.612 nan 8.360 nan 0.000 0.399 300 I N 2.016 122.568 120.570 -0.031 0.000 2.588 300 I HA 0.590 4.758 4.170 -0.003 0.000 0.283 300 I C 0.710 176.820 176.117 -0.012 0.000 1.119 300 I CA 0.942 62.192 61.300 -0.084 0.000 1.419 300 I CB -0.199 37.693 38.000 -0.180 0.000 1.394 300 I HN 0.891 nan 8.210 nan 0.000 0.562 304 G N -1.716 107.052 108.800 -0.053 0.000 3.058 304 G HA2 0.690 4.648 3.960 -0.003 0.000 0.282 304 G HA3 0.690 4.648 3.960 -0.003 0.000 0.282 304 G C 0.757 175.575 174.900 -0.136 0.000 1.248 304 G CA 0.980 46.002 45.100 -0.131 0.000 0.822 304 G HN 1.803 nan 8.290 nan 0.000 0.579 305 N N -2.224 116.385 118.700 -0.151 0.000 2.878 305 N HA 0.209 4.947 4.740 -0.003 0.000 0.247 305 N C 0.903 176.321 175.510 -0.153 0.000 1.021 305 N CA 1.433 54.410 53.050 -0.123 0.000 0.873 305 N CB -1.853 36.591 38.487 -0.071 0.000 1.128 305 N HN 2.407 nan 8.380 nan 0.000 0.571 306 A N -0.156 122.502 122.820 -0.269 0.000 2.567 306 A HA 0.579 4.897 4.320 -0.003 0.000 0.240 306 A C 1.788 179.253 177.584 -0.199 0.000 1.053 306 A CA 1.184 53.025 52.037 -0.328 0.000 0.755 306 A CB -0.394 18.126 19.000 -0.800 0.000 0.978 306 A HN 1.933 nan 8.150 nan 0.000 0.507 307 G N 1.094 109.876 108.800 -0.029 0.000 2.937 307 G HA2 0.243 4.202 3.960 -0.003 0.000 0.160 307 G HA3 0.243 4.202 3.960 -0.003 0.000 0.160 307 G C -0.085 174.896 174.900 0.136 0.000 1.863 307 G CA 0.729 45.856 45.100 0.045 0.000 0.941 307 G HN 0.818 nan 8.290 nan 0.000 0.419 308 D N -1.092 119.403 120.400 0.158 0.000 2.274 308 D HA 0.222 4.860 4.640 -0.003 0.000 0.239 308 D C 1.726 178.149 176.300 0.206 0.000 1.104 308 D CA -0.188 53.913 54.000 0.168 0.000 0.840 308 D CB 1.020 41.879 40.800 0.098 0.000 1.100 308 D HN 0.373 nan 8.370 nan 0.000 0.477 309 c N 3.553 122.286 118.600 0.223 0.000 2.403 309 c HA -0.097 4.471 4.570 -0.003 0.000 0.282 309 c C 2.268 176.325 174.090 -0.056 0.000 1.297 309 c CA 0.142 56.464 56.329 -0.011 0.000 1.785 309 c CB -1.373 41.136 42.510 -0.002 0.000 1.963 309 c HN 0.692 nan 8.230 nan 0.000 0.507 310 L N 0.417 121.655 121.223 0.025 0.000 2.341 310 L HA 0.129 4.467 4.340 -0.003 0.000 0.214 310 L C 2.789 179.655 176.870 -0.008 0.000 1.115 310 L CA 1.326 56.163 54.840 -0.006 0.000 0.820 310 L CB -0.480 41.599 42.059 0.032 0.000 0.944 310 L HN 0.469 nan 8.230 nan 0.000 0.452 311 A N -1.649 121.188 122.820 0.028 0.000 2.419 311 A HA 0.208 4.526 4.320 -0.003 0.000 0.233 311 A C 0.578 178.191 177.584 0.047 0.000 1.217 311 A CA -0.157 51.898 52.037 0.030 0.000 0.944 311 A CB 0.161 19.183 19.000 0.037 0.000 1.025 311 A HN 0.231 nan 8.150 nan 0.000 0.524 312 N N 0.244 118.993 118.700 0.083 0.000 2.563 312 N HA 0.656 5.395 4.740 -0.003 0.000 0.288 312 N C -2.944 172.635 175.510 0.115 0.000 1.246 312 N CA -1.493 51.628 53.050 0.118 0.000 0.946 312 N CB 0.527 39.125 38.487 0.185 0.000 1.213 312 N HN 0.019 nan 8.380 nan 0.000 0.578 313 P HA 0.451 nan 4.420 nan 0.000 0.285 313 P C -1.188 176.248 177.300 0.227 0.000 1.269 313 P CA -0.649 62.527 63.100 0.126 0.000 0.844 313 P CB 0.624 32.392 31.700 0.113 0.000 1.094 314 A N 1.153 124.054 122.820 0.134 0.000 2.406 314 A HA 0.269 4.588 4.320 -0.003 0.000 0.243 314 A C 0.141 177.913 177.584 0.312 0.000 1.082 314 A CA -0.444 51.692 52.037 0.166 0.000 0.786 314 A CB -0.273 18.654 19.000 -0.122 0.000 1.029 314 A HN 0.409 nan 8.150 nan 0.000 0.495 315 V N 2.871 123.001 119.914 0.359 0.000 2.681 315 V HA 0.015 4.133 4.120 -0.003 0.000 0.306 315 V C -1.856 174.439 176.094 0.336 0.000 1.077 315 V CA -0.243 62.220 62.300 0.272 0.000 1.224 315 V CB -0.163 31.813 31.823 0.255 0.000 0.879 315 V HN 0.767 nan 8.190 nan 0.000 0.494 316 P HA -0.043 nan 4.420 nan 0.000 0.267 316 P C 0.150 177.566 177.300 0.194 0.000 1.200 316 P CA 0.078 63.323 63.100 0.241 0.000 0.772 316 P CB 0.455 32.264 31.700 0.181 0.000 0.855 317 W N 3.852 125.109 121.300 -0.072 0.000 2.333 317 W HA -0.152 4.505 4.660 -0.005 0.000 0.316 317 W C 2.342 178.834 176.519 -0.045 0.000 1.215 317 W CA 2.627 59.800 57.345 -0.287 0.000 1.278 317 W CB -1.181 28.099 29.460 -0.300 0.000 1.154 317 W HN 0.490 nan 8.180 nan 0.000 0.486 318 G N -0.240 108.721 108.800 0.267 0.000 2.517 318 G HA2 -0.326 3.632 3.960 -0.003 0.000 0.222 318 G HA3 -0.326 3.632 3.960 -0.003 0.000 0.222 318 G C 1.267 176.135 174.900 -0.053 0.000 1.109 318 G CA 1.362 46.538 45.100 0.127 0.000 0.746 318 G HN 0.494 nan 8.290 nan 0.000 0.576 319 Q N -0.247 119.551 119.800 -0.004 0.000 2.061 319 Q HA 0.093 4.431 4.340 -0.003 0.000 0.195 319 Q C 2.930 178.921 176.000 -0.015 0.000 0.967 319 Q CA 0.693 56.503 55.803 0.011 0.000 0.829 319 Q CB -0.538 28.281 28.738 0.136 0.000 0.900 319 Q HN 0.370 nan 8.270 nan 0.000 0.450 320 G N 1.720 110.555 108.800 0.058 0.000 2.553 320 G HA2 -0.316 3.642 3.960 -0.003 0.000 0.218 320 G HA3 -0.316 3.642 3.960 -0.003 0.000 0.218 320 G C 1.622 176.528 174.900 0.010 0.000 1.195 320 G CA 1.875 47.104 45.100 0.215 0.000 0.779 320 G HN 0.240 nan 8.290 nan 0.000 0.577 321 V N 0.863 120.526 119.914 -0.418 0.000 2.277 321 V HA -0.306 3.812 4.120 -0.003 0.000 0.253 321 V C 2.524 178.388 176.094 -0.382 0.000 1.067 321 V CA 2.649 64.557 62.300 -0.653 0.000 1.047 321 V CB -0.930 30.314 31.823 -0.965 0.000 0.649 321 V HN 0.467 nan 8.190 nan 0.000 0.447 322 E N 0.299 120.331 120.200 -0.280 0.000 2.065 322 E HA -0.233 4.116 4.350 -0.003 0.000 0.201 322 E C 1.943 178.393 176.600 -0.251 0.000 1.016 322 E CA 2.245 58.513 56.400 -0.221 0.000 0.818 322 E CB -0.322 29.269 29.700 -0.181 0.000 0.749 322 E HN 0.678 nan 8.360 nan 0.000 0.453 323 I N -0.012 120.411 120.570 -0.245 0.000 2.333 323 I HA -0.156 4.013 4.170 -0.003 0.000 0.246 323 I C 2.576 178.542 176.117 -0.251 0.000 1.106 323 I CA 1.103 62.222 61.300 -0.301 0.000 1.411 323 I CB -0.392 37.480 38.000 -0.213 0.000 1.082 323 I HN 0.233 nan 8.210 nan 0.000 0.420 324 E N 1.626 121.691 120.200 -0.226 0.000 2.085 324 E HA -0.274 4.074 4.350 -0.003 0.000 0.194 324 E C 2.397 178.837 176.600 -0.267 0.000 0.994 324 E CA 1.294 57.527 56.400 -0.279 0.000 0.801 324 E CB 0.003 29.378 29.700 -0.541 0.000 0.743 324 E HN 0.299 nan 8.360 nan 0.000 0.453 325 R N -0.195 120.145 120.500 -0.267 0.000 2.083 325 R HA -0.149 4.190 4.340 -0.003 0.000 0.237 325 R C 2.385 178.587 176.300 -0.162 0.000 1.137 325 R CA 1.278 57.260 56.100 -0.197 0.000 0.951 325 R CB -0.305 29.884 30.300 -0.184 0.000 0.851 325 R HN 0.240 nan 8.270 nan 0.000 0.434 326 A N 0.789 123.491 122.820 -0.197 0.000 1.908 326 A HA -0.159 4.159 4.320 -0.003 0.000 0.218 326 A C 2.142 179.633 177.584 -0.155 0.000 1.181 326 A CA 1.229 53.153 52.037 -0.189 0.000 0.627 326 A CB -0.501 18.327 19.000 -0.286 0.000 0.818 326 A HN 0.260 nan 8.150 nan 0.000 0.445 327 L N -1.017 120.095 121.223 -0.184 0.000 2.056 327 L HA -0.168 4.170 4.340 -0.003 0.000 0.207 327 L C 2.513 179.300 176.870 -0.138 0.000 1.078 327 L CA 1.700 56.440 54.840 -0.166 0.000 0.749 327 L CB -0.294 41.640 42.059 -0.208 0.000 0.901 327 L HN 0.301 nan 8.230 nan 0.000 0.433 328 K N -0.560 119.758 120.400 -0.136 0.000 2.217 328 K HA -0.117 4.202 4.320 -0.003 0.000 0.202 328 K C 2.026 178.691 176.600 0.108 0.000 1.051 328 K CA 0.772 57.046 56.287 -0.021 0.000 0.952 328 K CB 0.001 32.465 32.500 -0.060 0.000 0.736 328 K HN 0.324 nan 8.250 nan 0.000 0.453 329 Q N 0.598 120.415 119.800 0.028 0.000 2.436 329 Q HA 0.004 4.342 4.340 -0.003 0.000 0.209 329 Q C -0.038 175.994 176.000 0.053 0.000 0.965 329 Q CA 0.127 55.948 55.803 0.030 0.000 0.910 329 Q CB 0.270 28.999 28.738 -0.016 0.000 0.980 329 Q HN 0.049 nan 8.270 nan 0.000 0.491 330 V N 1.542 121.512 119.914 0.092 0.000 2.763 330 V HA -0.089 4.029 4.120 -0.003 0.000 0.306 330 V C 0.190 176.330 176.094 0.076 0.000 1.059 330 V CA 0.811 63.163 62.300 0.087 0.000 1.138 330 V CB 1.073 32.964 31.823 0.113 0.000 0.940 330 V HN 0.265 nan 8.190 nan 0.000 0.489 331 Q N 3.324 123.138 119.800 0.023 0.000 3.605 331 Q HA 0.498 4.836 4.340 -0.003 0.000 0.222 331 Q C -1.149 174.842 176.000 -0.015 0.000 0.915 331 Q CA -0.278 55.518 55.803 -0.012 0.000 0.731 331 Q CB 1.598 30.329 28.738 -0.012 0.000 1.423 331 Q HN 0.779 nan 8.270 nan 0.000 0.446 332 V N -0.984 118.917 119.914 -0.022 0.000 2.960 332 V HA 0.722 4.840 4.120 -0.003 0.000 0.315 332 V C -0.591 175.494 176.094 -0.015 0.000 1.087 332 V CA -0.976 61.317 62.300 -0.011 0.000 0.982 332 V CB 2.136 33.953 31.823 -0.010 0.000 1.039 332 V HN 0.465 nan 8.190 nan 0.000 0.437 333 E N 1.181 121.385 120.200 0.007 0.000 2.283 333 E HA 0.738 5.086 4.350 -0.003 0.000 0.278 333 E C 0.139 176.761 176.600 0.036 0.000 1.027 333 E CA 0.770 57.177 56.400 0.012 0.000 0.843 333 E CB 1.231 30.942 29.700 0.019 0.000 1.062 333 E HN 1.238 nan 8.360 nan 0.000 0.401 334 G N 2.364 111.179 108.800 0.025 0.000 2.870 334 G HA2 0.220 4.179 3.960 -0.003 0.000 0.299 334 G HA3 0.220 4.179 3.960 -0.003 0.000 0.299 334 G C 0.199 175.106 174.900 0.012 0.000 1.324 334 G CA -0.630 44.499 45.100 0.049 0.000 0.808 334 G HN 0.513 nan 8.290 nan 0.000 0.535 335 L N 0.478 121.696 121.223 -0.009 0.000 2.156 335 L HA -0.000 4.338 4.340 -0.003 0.000 0.208 335 L C 2.825 179.625 176.870 -0.117 0.000 1.095 335 L CA 1.800 56.560 54.840 -0.135 0.000 0.770 335 L CB -0.255 41.625 42.059 -0.298 0.000 0.914 335 L HN 0.566 nan 8.230 nan 0.000 0.439 336 S N -1.072 114.592 115.700 -0.061 0.000 2.603 336 S HA 0.356 4.824 4.470 -0.003 0.000 0.220 336 S C 1.004 175.588 174.600 -0.026 0.000 0.967 336 S CA 0.147 58.322 58.200 -0.041 0.000 0.920 336 S CB 0.294 63.484 63.200 -0.017 0.000 0.773 336 S HN 0.585 nan 8.310 nan 0.000 0.529 337 G N 2.001 110.784 108.800 -0.029 0.000 2.384 337 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.200 337 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.200 337 G C -0.905 173.983 174.900 -0.020 0.000 1.205 337 G CA -0.508 44.581 45.100 -0.019 0.000 1.116 337 G HN 0.419 nan 8.290 nan 0.000 0.547 338 N N 0.708 119.398 118.700 -0.018 0.000 2.438 338 N HA 0.301 5.040 4.740 -0.003 0.000 0.267 338 N C -0.168 175.306 175.510 -0.060 0.000 1.222 338 N CA 0.029 53.058 53.050 -0.035 0.000 0.930 338 N CB -0.029 38.436 38.487 -0.037 0.000 1.083 338 N HN 0.407 nan 8.380 nan 0.000 0.476 339 I N 2.695 123.201 120.570 -0.107 0.000 2.328 339 I HA 0.299 4.467 4.170 -0.003 0.000 0.287 339 I C 0.321 176.243 176.117 -0.326 0.000 1.012 339 I CA -0.334 60.825 61.300 -0.235 0.000 1.195 339 I CB 1.293 39.172 38.000 -0.201 0.000 1.350 339 I HN 0.444 nan 8.210 nan 0.000 0.464 340 K N 6.043 126.173 120.400 -0.450 0.000 2.498 340 K HA 0.801 5.119 4.320 -0.003 0.000 0.254 340 K C -1.482 174.806 176.600 -0.520 0.000 0.933 340 K CA -0.520 55.544 56.287 -0.373 0.000 0.806 340 K CB 1.513 33.928 32.500 -0.141 0.000 1.301 340 K HN 0.359 nan 8.250 nan 0.000 0.432 341 F N 1.126 121.091 119.950 0.024 0.000 2.541 341 F HA 0.581 5.107 4.527 -0.002 0.000 0.331 341 F C 0.858 176.671 175.800 0.021 0.000 1.057 341 F CA -0.517 57.500 58.000 0.028 0.000 0.975 341 F CB 2.085 41.090 39.000 0.008 0.000 1.246 341 F HN 0.827 nan 8.300 nan 0.000 0.484 342 D N -0.866 119.677 120.400 0.239 0.000 2.549 342 D HA 0.186 4.825 4.640 -0.003 0.000 0.270 342 D C 0.557 176.920 176.300 0.105 0.000 1.181 342 D CA -0.624 53.456 54.000 0.133 0.000 1.070 342 D CB 0.229 41.093 40.800 0.106 0.000 1.154 342 D HN 0.656 nan 8.370 nan 0.000 0.602 343 Q N -0.829 119.007 119.800 0.059 0.000 2.368 343 Q HA -0.107 4.231 4.340 -0.003 0.000 0.210 343 Q C 0.525 176.534 176.000 0.016 0.000 0.982 343 Q CA 1.225 57.044 55.803 0.027 0.000 0.884 343 Q CB -0.496 28.255 28.738 0.021 0.000 0.933 343 Q HN 0.334 nan 8.270 nan 0.000 0.460 344 N N 0.050 118.775 118.700 0.042 0.000 2.299 344 N HA 0.107 4.846 4.740 -0.003 0.000 0.187 344 N C 0.614 176.150 175.510 0.042 0.000 1.099 344 N CA 0.873 53.946 53.050 0.038 0.000 0.867 344 N CB 1.247 39.764 38.487 0.050 0.000 0.974 344 N HN 0.482 nan 8.380 nan 0.000 0.477 345 G N 1.177 110.012 108.800 0.058 0.000 2.149 345 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.235 345 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.235 345 G C -0.240 174.783 174.900 0.206 0.000 1.018 345 G CA -0.100 45.017 45.100 0.028 0.000 0.728 345 G HN 0.068 nan 8.290 nan 0.000 0.508 346 K N 0.415 120.966 120.400 0.251 0.000 2.174 346 K HA 0.456 4.774 4.320 -0.003 0.000 0.275 346 K C 0.974 177.786 176.600 0.353 0.000 1.015 346 K CA -0.866 55.586 56.287 0.274 0.000 0.933 346 K CB 0.595 33.214 32.500 0.198 0.000 1.025 346 K HN 0.197 nan 8.250 nan 0.000 0.463 347 R N 2.310 122.969 120.500 0.265 0.000 2.570 347 R HA 0.178 4.516 4.340 -0.003 0.000 0.277 347 R C 0.630 177.086 176.300 0.261 0.000 1.039 347 R CA 0.144 56.282 56.100 0.063 0.000 1.065 347 R CB -0.371 29.876 30.300 -0.089 0.000 0.964 347 R HN 0.760 nan 8.270 nan 0.000 0.428 348 I N -1.142 119.531 120.570 0.171 0.000 3.095 348 I HA 0.361 4.529 4.170 -0.003 0.000 0.310 348 I C -0.438 175.702 176.117 0.039 0.000 1.196 348 I CA -1.114 60.274 61.300 0.147 0.000 0.985 348 I CB 2.063 40.100 38.000 0.061 0.000 1.250 348 I HN 0.360 nan 8.210 nan 0.000 0.446 349 N N 1.332 119.965 118.700 -0.111 0.000 2.721 349 N HA -0.246 4.492 4.740 -0.003 0.000 0.249 349 N C -0.962 174.492 175.510 -0.093 0.000 1.072 349 N CA 1.593 54.558 53.050 -0.143 0.000 0.710 349 N CB -1.709 36.726 38.487 -0.088 0.000 0.993 349 N HN 0.796 nan 8.380 nan 0.000 0.547 350 Y N -2.839 117.446 120.300 -0.025 0.000 2.545 350 Y HA 0.854 5.402 4.550 -0.003 0.000 0.324 350 Y C 0.505 176.430 175.900 0.042 0.000 1.220 350 Y CA -0.951 57.146 58.100 -0.004 0.000 1.290 350 Y CB 0.971 39.441 38.460 0.016 0.000 1.355 350 Y HN -0.066 nan 8.280 nan 0.000 0.516 351 T N 2.113 116.841 114.554 0.290 0.000 2.916 351 T HA 0.558 4.907 4.350 -0.003 0.000 0.298 351 T C -1.075 173.838 174.700 0.355 0.000 1.031 351 T CA -0.500 61.734 62.100 0.224 0.000 0.993 351 T CB 1.033 69.917 68.868 0.027 0.000 1.045 351 T HN 0.575 nan 8.240 nan 0.000 0.454 352 I N 3.480 124.317 120.570 0.445 0.000 2.389 352 I HA 0.326 4.494 4.170 -0.003 0.000 0.288 352 I C -0.161 176.150 176.117 0.322 0.000 0.999 352 I CA -0.952 60.568 61.300 0.367 0.000 1.129 352 I CB 1.416 39.639 38.000 0.372 0.000 1.288 352 I HN 0.455 nan 8.210 nan 0.000 0.444 353 N N 6.404 125.233 118.700 0.215 0.000 2.497 353 N HA 0.254 4.992 4.740 -0.003 0.000 0.268 353 N C -0.600 174.946 175.510 0.060 0.000 1.171 353 N CA -0.148 52.994 53.050 0.153 0.000 0.948 353 N CB 1.208 39.757 38.487 0.102 0.000 1.069 353 N HN 0.329 nan 8.380 nan 0.000 0.460 354 I N 3.596 124.154 120.570 -0.020 0.000 2.297 354 I HA 0.182 4.350 4.170 -0.003 0.000 0.291 354 I C 0.143 176.087 176.117 -0.288 0.000 1.033 354 I CA -0.199 60.958 61.300 -0.238 0.000 1.253 354 I CB 0.477 38.348 38.000 -0.215 0.000 1.396 354 I HN 0.190 nan 8.210 nan 0.000 0.476 355 M N 5.618 124.906 119.600 -0.520 0.000 2.318 355 M HA 0.487 4.965 4.480 -0.003 0.000 0.347 355 M C -0.054 175.932 176.300 -0.522 0.000 1.175 355 M CA -0.436 54.550 55.300 -0.523 0.000 1.075 355 M CB 0.814 32.922 32.600 -0.820 0.000 1.614 355 M HN 0.460 nan 8.290 nan 0.000 0.456 356 E N 1.193 121.271 120.200 -0.203 0.000 2.256 356 E HA 0.542 4.890 4.350 -0.003 0.000 0.267 356 E C -1.341 175.314 176.600 0.092 0.000 0.892 356 E CA -1.129 55.236 56.400 -0.060 0.000 0.775 356 E CB 3.048 32.745 29.700 -0.005 0.000 1.207 356 E HN 0.417 nan 8.360 nan 0.000 0.420 357 L N 1.858 123.185 121.223 0.174 0.000 2.371 357 L HA 0.488 4.826 4.340 -0.003 0.000 0.272 357 L C -0.288 176.633 176.870 0.085 0.000 1.124 357 L CA 0.549 55.501 54.840 0.186 0.000 0.816 357 L CB 0.341 42.508 42.059 0.180 0.000 1.129 357 L HN 0.660 nan 8.230 nan 0.000 0.448 358 K N 0.970 121.414 120.400 0.074 0.000 2.439 358 K HA 0.574 4.892 4.320 -0.003 0.000 0.260 358 K C 0.760 177.380 176.600 0.033 0.000 1.032 358 K CA 0.124 56.436 56.287 0.042 0.000 0.882 358 K CB 0.351 32.875 32.500 0.039 0.000 1.420 358 K HN 0.716 nan 8.250 nan 0.000 0.455 359 T N -2.564 112.004 114.554 0.022 0.000 2.812 359 T HA -0.050 4.299 4.350 -0.003 0.000 0.264 359 T C 2.064 176.774 174.700 0.017 0.000 1.042 359 T CA 1.984 64.094 62.100 0.016 0.000 1.140 359 T CB -0.705 68.170 68.868 0.011 0.000 0.870 359 T HN 0.968 nan 8.240 nan 0.000 0.445 360 N N 1.395 120.107 118.700 0.021 0.000 2.520 360 N HA 0.414 5.152 4.740 -0.003 0.000 0.185 360 N C 1.111 176.637 175.510 0.026 0.000 1.068 360 N CA 1.049 54.111 53.050 0.021 0.000 0.911 360 N CB -0.458 38.043 38.487 0.023 0.000 0.961 360 N HN 1.070 nan 8.380 nan 0.000 0.446 361 G N -1.950 106.870 108.800 0.033 0.000 2.316 361 G HA2 0.250 4.208 3.960 -0.003 0.000 0.349 361 G HA3 0.250 4.208 3.960 -0.003 0.000 0.349 361 G C -3.349 171.595 174.900 0.072 0.000 1.274 361 G CA -0.275 44.851 45.100 0.042 0.000 1.018 361 G HN 0.316 nan 8.290 nan 0.000 0.486 362 P HA 0.639 nan 4.420 nan 0.000 0.278 362 P C -0.159 177.219 177.300 0.130 0.000 1.238 362 P CA 0.219 63.424 63.100 0.175 0.000 0.794 362 P CB 0.958 32.824 31.700 0.278 0.000 0.955 363 R N 1.278 121.841 120.500 0.105 0.000 2.673 363 R HA 0.465 4.803 4.340 -0.003 0.000 0.281 363 R C -0.481 175.844 176.300 0.041 0.000 0.991 363 R CA -1.101 55.041 56.100 0.071 0.000 0.896 363 R CB 0.763 31.095 30.300 0.053 0.000 1.201 363 R HN 0.566 nan 8.270 nan 0.000 0.457 364 K N 2.413 122.842 120.400 0.049 0.000 2.402 364 K HA 0.135 4.454 4.320 -0.003 0.000 0.285 364 K C 0.457 177.071 176.600 0.023 0.000 1.054 364 K CA 0.354 56.660 56.287 0.032 0.000 1.001 364 K CB 0.179 32.718 32.500 0.064 0.000 0.946 364 K HN 0.666 nan 8.250 nan 0.000 0.473 365 I N 0.960 121.525 120.570 -0.008 0.000 4.035 365 I HA 0.395 4.564 4.170 -0.003 0.000 0.321 365 I C 0.562 176.665 176.117 -0.023 0.000 1.289 365 I CA -0.070 61.224 61.300 -0.011 0.000 1.236 365 I CB 0.904 38.891 38.000 -0.021 0.000 1.076 365 I HN 0.586 nan 8.210 nan 0.000 0.418 366 G N 0.132 108.920 108.800 -0.020 0.000 2.495 366 G HA2 0.541 4.499 3.960 -0.003 0.000 0.294 366 G HA3 0.541 4.499 3.960 -0.003 0.000 0.294 366 G C -2.124 172.809 174.900 0.054 0.000 1.397 366 G CA -0.359 44.709 45.100 -0.053 0.000 0.790 366 G HN 0.305 nan 8.290 nan 0.000 0.486 367 Y N -2.550 117.766 120.300 0.027 0.000 2.534 367 Y HA 0.779 5.327 4.550 -0.003 0.000 0.345 367 Y C -1.431 174.548 175.900 0.132 0.000 1.031 367 Y CA -2.515 55.633 58.100 0.079 0.000 1.022 367 Y CB 1.604 40.093 38.460 0.048 0.000 1.292 367 Y HN 0.731 nan 8.280 nan 0.000 0.459 368 W N 3.460 124.874 121.300 0.190 0.000 2.429 368 W HA 0.715 5.374 4.660 -0.003 0.000 0.314 368 W C -0.856 175.757 176.519 0.157 0.000 1.062 368 W CA -0.633 56.776 57.345 0.107 0.000 1.211 368 W CB 2.012 31.529 29.460 0.095 0.000 1.305 368 W HN 0.725 nan 8.180 nan 0.000 0.476 369 S N 3.549 118.998 115.700 -0.417 0.000 2.489 369 S HA 0.084 4.553 4.470 -0.003 0.000 0.291 369 S C 0.827 174.785 174.600 -1.069 0.000 1.151 369 S CA -0.492 57.434 58.200 -0.456 0.000 1.082 369 S CB 1.492 64.554 63.200 -0.231 0.000 1.019 369 S HN 0.721 nan 8.310 nan 0.000 0.492 370 E N 3.402 123.108 120.200 -0.823 0.000 2.274 370 E HA -0.062 4.286 4.350 -0.003 0.000 0.194 370 E C 1.550 177.815 176.600 -0.558 0.000 0.996 370 E CA 0.928 56.820 56.400 -0.847 0.000 0.840 370 E CB -0.013 29.079 29.700 -1.012 0.000 0.772 370 E HN 0.562 nan 8.360 nan 0.000 0.491 371 V N 1.347 120.996 119.914 -0.440 0.000 2.548 371 V HA -0.214 3.904 4.120 -0.003 0.000 0.249 371 V C 1.078 176.993 176.094 -0.298 0.000 1.055 371 V CA 2.172 64.298 62.300 -0.290 0.000 1.065 371 V CB -0.385 31.317 31.823 -0.202 0.000 0.681 371 V HN 0.381 nan 8.190 nan 0.000 0.462 372 D N -1.169 118.985 120.400 -0.411 0.000 3.438 372 D HA 0.601 5.240 4.640 -0.003 0.000 0.170 372 D C 0.474 176.416 176.300 -0.596 0.000 1.164 372 D CA 0.340 54.115 54.000 -0.374 0.000 1.482 372 D CB 0.273 40.930 40.800 -0.239 0.000 1.147 372 D HN 0.275 nan 8.370 nan 0.000 0.187 373 K N -0.641 119.444 120.400 -0.525 0.000 2.056 373 K HA 0.842 5.160 4.320 -0.003 0.000 0.252 373 K C -0.250 176.139 176.600 -0.351 0.000 0.900 373 K CA -0.212 55.739 56.287 -0.560 0.000 0.763 373 K CB -0.643 31.826 32.500 -0.052 0.000 1.558 373 K HN 0.762 nan 8.250 nan 0.000 0.448 374 M N 1.040 120.645 119.600 0.008 0.000 2.250 374 M HA 0.670 5.148 4.480 -0.003 0.000 0.344 374 M C 0.457 176.644 176.300 -0.189 0.000 1.150 374 M CA -0.316 54.977 55.300 -0.011 0.000 1.147 374 M CB -0.124 32.528 32.600 0.087 0.000 1.498 374 M HN 1.896 nan 8.290 nan 0.000 0.461 375 V N 1.827 121.536 119.914 -0.342 0.000 2.777 375 V HA 0.812 4.930 4.120 -0.003 0.000 0.306 375 V C -0.267 175.609 176.094 -0.363 0.000 1.112 375 V CA -0.959 61.107 62.300 -0.390 0.000 0.917 375 V CB 0.622 32.111 31.823 -0.556 0.000 1.018 375 V HN 1.939 nan 8.190 nan 0.000 0.426 376 V N 1.297 121.083 119.914 -0.213 0.000 2.555 376 V HA 0.591 4.709 4.120 -0.003 0.000 0.286 376 V C 0.587 176.623 176.094 -0.097 0.000 1.044 376 V CA 0.457 62.676 62.300 -0.136 0.000 1.026 376 V CB 0.458 32.230 31.823 -0.085 0.000 0.981 376 V HN 1.007 nan 8.190 nan 0.000 0.480 377 T N 0.000 114.523 114.554 -0.051 0.000 3.816 377 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 377 T CA 0.000 62.106 62.100 0.011 0.000 1.349 377 T CB 0.000 68.902 68.868 0.057 0.000 0.612 377 T HN 0.000 nan 8.240 nan 0.000 0.658