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 1kl7_1_B DATA FIRST_RESID 2 DATA SEQUENCE PNASQVYRST RSSSPKTISF EEAIIQGLAT DGGLFIPPTI PQVDQATLFN DATA SEQUENCE DWSKLSFQDL AFAIXRLYIA QEEIPDADLK DLIKRSYSTF RSDEVTPLVQ DATA SEQUENCE NVTGDKENLH ILELFHGPTY AFKDVALQFV GNLFEYFLQR TNANLPEGEK DATA SEQUENCE KQITVVGATS GDTGSAAIYG LRGKKDVSVF ILYPTGRISP IQEEQXTTVP DATA SEQUENCE DENVQTLSVT GTFDNCQDIV KAIFGDKEFN XXHNVGAVNS INWARILAQX DATA SEQUENCE TYYFYSFFQA TNGKDSKKVK FVVPSGNFGD ILAGYFAKKX GLPIEKLAIA DATA SEQUENCE TNENDILDRF LKSGLYERSD KVAATLSPAX DILISSNFER LLWYLAREYL DATA SEQUENCE ANGDDLKAGE IVNNWFQELK TNGKFQVDKS IIEGASKDFT SERVSNEETS DATA SEQUENCE ETIKKIYESS VNPKHYILDP HTAVGVCATE RLIAKDNDKS IQYISLSTAH DATA SEQUENCE PAKFADAVNN ALSGFSNYSF EKDVLPEELK KLSTLKKKLK FIERADVELV DATA SEQUENCE KNAIEEELAK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.285 177.300 -0.026 0.000 1.155 2 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 2 P CB 0.000 31.707 31.700 0.011 0.000 0.726 3 N N -0.260 118.413 118.700 -0.046 0.000 2.643 3 N HA 0.566 5.315 4.740 0.016 0.000 0.305 3 N C 1.027 176.487 175.510 -0.084 0.000 1.283 3 N CA -0.271 52.744 53.050 -0.059 0.000 0.946 3 N CB -0.148 38.299 38.487 -0.066 0.000 1.149 3 N HN 0.361 nan 8.380 nan 0.000 0.600 4 A N -1.061 121.710 122.820 -0.082 0.000 2.216 4 A HA -0.017 4.312 4.320 0.016 0.000 0.214 4 A C 1.390 178.887 177.584 -0.145 0.000 1.160 4 A CA 1.022 53.004 52.037 -0.091 0.000 0.725 4 A CB -0.936 18.033 19.000 -0.051 0.000 0.784 4 A HN 0.591 nan 8.150 nan 0.000 0.472 5 S N -1.032 114.563 115.700 -0.176 0.000 2.524 5 S HA 0.063 4.543 4.470 0.016 0.000 0.215 5 S C 1.125 175.556 174.600 -0.281 0.000 0.986 5 S CA 0.077 58.124 58.200 -0.256 0.000 0.911 5 S CB 0.219 63.217 63.200 -0.337 0.000 0.805 5 S HN 0.744 nan 8.310 nan 0.000 0.501 6 Q N 0.719 120.395 119.800 -0.207 0.000 2.175 6 Q HA 0.360 4.709 4.340 0.016 0.000 0.225 6 Q C -0.709 175.240 176.000 -0.085 0.000 0.837 6 Q CA -0.038 55.719 55.803 -0.077 0.000 1.032 6 Q CB 1.111 29.848 28.738 -0.002 0.000 1.137 6 Q HN 0.135 nan 8.270 nan 0.000 0.483 7 V N 0.409 120.094 119.914 -0.381 0.000 2.914 7 V HA 0.512 4.641 4.120 0.016 0.000 0.314 7 V C -1.427 174.281 176.094 -0.643 0.000 1.084 7 V CA -0.774 61.365 62.300 -0.269 0.000 0.963 7 V CB 1.751 33.481 31.823 -0.154 0.000 1.025 7 V HN 0.125 nan 8.190 nan 0.000 0.432 8 Y N 3.059 123.269 120.300 -0.150 0.000 2.553 8 Y HA 0.810 5.370 4.550 0.017 0.000 0.347 8 Y C 0.154 175.943 175.900 -0.184 0.000 1.019 8 Y CA -1.006 56.965 58.100 -0.215 0.000 1.032 8 Y CB 1.980 40.255 38.460 -0.309 0.000 1.284 8 Y HN 0.663 nan 8.280 nan 0.000 0.466 9 R N -0.409 120.095 120.500 0.006 0.000 2.774 9 R HA 0.759 5.109 4.340 0.016 0.000 0.272 9 R C -1.216 175.145 176.300 0.103 0.000 1.000 9 R CA -1.003 55.116 56.100 0.031 0.000 0.906 9 R CB 1.898 32.148 30.300 -0.085 0.000 1.227 9 R HN 0.579 nan 8.270 nan 0.000 0.468 10 S N 0.026 115.800 115.700 0.123 0.000 2.548 10 S HA 0.027 4.506 4.470 0.016 0.000 0.277 10 S C 1.167 175.612 174.600 -0.257 0.000 1.315 10 S CA 0.000 58.148 58.200 -0.087 0.000 1.050 10 S CB 0.988 64.136 63.200 -0.086 0.000 0.918 10 S HN 0.700 nan 8.310 nan 0.000 0.497 11 T N 2.877 117.214 114.554 -0.362 0.000 2.996 11 T HA -0.041 4.318 4.350 0.016 0.000 0.271 11 T C 1.252 175.910 174.700 -0.071 0.000 1.126 11 T CA 0.905 62.772 62.100 -0.389 0.000 1.103 11 T CB -0.302 68.409 68.868 -0.262 0.000 0.870 11 T HN 0.747 nan 8.240 nan 0.000 0.528 12 R N 0.558 121.007 120.500 -0.085 0.000 2.437 12 R HA 0.331 4.680 4.340 0.016 0.000 0.257 12 R C 0.883 177.189 176.300 0.011 0.000 0.927 12 R CA -0.090 56.002 56.100 -0.012 0.000 1.078 12 R CB 0.492 30.763 30.300 -0.048 0.000 1.161 12 R HN 0.302 nan 8.270 nan 0.000 0.529 13 S N -0.149 115.557 115.700 0.010 0.000 2.565 13 S HA 0.131 4.610 4.470 0.016 0.000 0.276 13 S C 0.727 175.360 174.600 0.055 0.000 1.326 13 S CA -0.249 57.968 58.200 0.029 0.000 1.045 13 S CB 1.277 64.495 63.200 0.030 0.000 0.918 13 S HN 0.101 nan 8.310 nan 0.000 0.505 14 S N 2.391 118.113 115.700 0.037 0.000 2.629 14 S HA 0.236 4.715 4.470 0.016 0.000 0.236 14 S C 0.195 174.812 174.600 0.028 0.000 1.010 14 S CA -0.401 57.819 58.200 0.033 0.000 0.981 14 S CB 0.292 63.500 63.200 0.012 0.000 0.919 14 S HN 0.719 nan 8.310 nan 0.000 0.514 15 S N 1.970 117.687 115.700 0.029 0.000 2.554 15 S HA 0.381 4.861 4.470 0.016 0.000 0.278 15 S C -2.097 172.518 174.600 0.024 0.000 1.242 15 S CA -1.479 56.733 58.200 0.021 0.000 1.051 15 S CB 1.073 64.284 63.200 0.017 0.000 0.986 15 S HN -0.044 nan 8.310 nan 0.000 0.502 16 P HA 0.016 nan 4.420 nan 0.000 0.225 16 P C -0.426 176.879 177.300 0.009 0.000 1.148 16 P CA 0.811 63.920 63.100 0.015 0.000 0.779 16 P CB 0.094 31.799 31.700 0.008 0.000 0.780 17 K N 0.340 120.743 120.400 0.006 0.000 2.436 17 K HA 0.250 4.580 4.320 0.016 0.000 0.275 17 K C 0.503 177.098 176.600 -0.008 0.000 0.999 17 K CA 0.495 56.780 56.287 -0.003 0.000 0.980 17 K CB 0.136 32.635 32.500 -0.003 0.000 0.919 17 K HN 0.102 nan 8.250 nan 0.000 0.484 18 T N -0.301 114.239 114.554 -0.023 0.000 2.903 18 T HA 0.632 4.991 4.350 0.016 0.000 0.299 18 T C -0.022 174.645 174.700 -0.056 0.000 1.093 18 T CA -1.096 60.981 62.100 -0.039 0.000 1.002 18 T CB 0.833 69.673 68.868 -0.047 0.000 1.127 18 T HN 0.554 nan 8.240 nan 0.000 0.488 19 I N -0.458 120.057 120.570 -0.090 0.000 3.076 19 I HA 0.782 4.961 4.170 0.016 0.000 0.313 19 I C 0.418 176.503 176.117 -0.054 0.000 1.053 19 I CA -1.203 60.024 61.300 -0.122 0.000 1.048 19 I CB 1.865 39.709 38.000 -0.260 0.000 1.264 19 I HN 0.857 nan 8.210 nan 0.000 0.498 20 S N 1.008 116.665 115.700 -0.071 0.000 2.655 20 S HA 0.216 4.695 4.470 0.016 0.000 0.265 20 S C 0.652 175.274 174.600 0.037 0.000 1.240 20 S CA -0.393 57.822 58.200 0.024 0.000 0.986 20 S CB 0.882 64.062 63.200 -0.033 0.000 0.985 20 S HN 0.722 nan 8.310 nan 0.000 0.562 21 F N 0.955 120.910 119.950 0.009 0.000 2.084 21 F HA -0.004 4.536 4.527 0.022 0.000 0.296 21 F C 2.482 178.136 175.800 -0.243 0.000 1.111 21 F CA 2.052 59.981 58.000 -0.118 0.000 1.224 21 F CB -0.788 38.294 39.000 0.137 0.000 0.991 21 F HN 0.921 nan 8.300 nan 0.000 0.471 22 E N 0.075 120.014 120.200 -0.434 0.000 2.070 22 E HA -0.288 4.072 4.350 0.016 0.000 0.197 22 E C 2.149 178.314 176.600 -0.725 0.000 1.004 22 E CA 1.959 57.775 56.400 -0.974 0.000 0.805 22 E CB -0.233 28.842 29.700 -1.042 0.000 0.744 22 E HN 0.617 nan 8.360 nan 0.000 0.451 23 E N -0.318 119.588 120.200 -0.489 0.000 2.077 23 E HA -0.183 4.176 4.350 0.016 0.000 0.193 23 E C 1.986 178.308 176.600 -0.463 0.000 0.989 23 E CA 0.820 56.979 56.400 -0.403 0.000 0.800 23 E CB -0.103 29.408 29.700 -0.314 0.000 0.746 23 E HN 0.339 nan 8.360 nan 0.000 0.452 24 A N 1.324 123.777 122.820 -0.612 0.000 1.902 24 A HA -0.173 4.157 4.320 0.016 0.000 0.217 24 A C 2.107 179.524 177.584 -0.277 0.000 1.181 24 A CA 0.994 52.593 52.037 -0.729 0.000 0.623 24 A CB -0.381 18.123 19.000 -0.827 0.000 0.818 24 A HN 0.107 nan 8.150 nan 0.000 0.443 25 I N 0.161 120.463 120.570 -0.446 0.000 2.142 25 I HA -0.234 3.945 4.170 0.016 0.000 0.240 25 I C 2.457 178.416 176.117 -0.264 0.000 1.078 25 I CA 1.416 62.506 61.300 -0.351 0.000 1.343 25 I CB -1.237 36.432 38.000 -0.552 0.000 1.046 25 I HN 0.308 nan 8.210 nan 0.000 0.405 26 I N -0.006 120.352 120.570 -0.353 0.000 2.315 26 I HA -0.290 3.889 4.170 0.016 0.000 0.248 26 I C 2.617 178.722 176.117 -0.019 0.000 1.117 26 I CA 1.042 62.183 61.300 -0.265 0.000 1.404 26 I CB -0.377 37.467 38.000 -0.259 0.000 1.071 26 I HN 0.330 nan 8.210 nan 0.000 0.419 27 Q N 0.670 120.461 119.800 -0.016 0.000 2.167 27 Q HA -0.102 4.247 4.340 0.016 0.000 0.202 27 Q C 1.771 177.877 176.000 0.178 0.000 0.970 27 Q CA 1.491 57.356 55.803 0.104 0.000 0.855 27 Q CB 0.026 28.861 28.738 0.161 0.000 0.911 27 Q HN 0.607 nan 8.270 nan 0.000 0.438 28 G N 0.397 109.328 108.800 0.218 0.000 5.206 28 G HA2 -0.364 3.605 3.960 0.016 0.000 0.328 28 G HA3 -0.364 3.605 3.960 0.016 0.000 0.328 28 G C -0.164 174.798 174.900 0.103 0.000 1.382 28 G CA 0.384 45.597 45.100 0.190 0.000 0.994 28 G HN 0.416 nan 8.290 nan 0.000 0.800 29 L N 1.955 123.173 121.223 -0.008 0.000 2.344 29 L HA 0.860 5.209 4.340 0.016 0.000 0.272 29 L C 0.802 177.524 176.870 -0.247 0.000 1.035 29 L CA 0.198 54.923 54.840 -0.191 0.000 0.807 29 L CB 1.354 43.332 42.059 -0.134 0.000 1.237 29 L HN 1.429 nan 8.230 nan 0.000 0.442 30 A N 2.316 124.821 122.820 -0.524 0.000 2.322 30 A HA 0.402 4.731 4.320 0.016 0.000 0.269 30 A C 1.164 178.686 177.584 -0.104 0.000 1.094 30 A CA 0.269 52.114 52.037 -0.320 0.000 0.807 30 A CB 0.189 18.875 19.000 -0.523 0.000 1.047 30 A HN 0.929 nan 8.150 nan 0.000 0.487 31 T N 0.808 115.369 114.554 0.012 0.000 2.721 31 T HA -0.211 4.149 4.350 0.016 0.000 0.268 31 T C 1.039 175.723 174.700 -0.027 0.000 1.038 31 T CA 2.503 64.603 62.100 0.001 0.000 1.145 31 T CB -0.484 68.401 68.868 0.028 0.000 0.858 31 T HN 0.942 nan 8.240 nan 0.000 0.459 32 D N -0.421 119.956 120.400 -0.038 0.000 2.319 32 D HA 0.340 4.989 4.640 0.016 0.000 0.230 32 D C 1.321 177.581 176.300 -0.067 0.000 1.094 32 D CA 0.555 54.532 54.000 -0.040 0.000 0.856 32 D CB -0.453 40.331 40.800 -0.027 0.000 0.915 32 D HN 0.390 nan 8.370 nan 0.000 0.517 33 G N -1.101 107.636 108.800 -0.104 0.000 2.176 33 G HA2 -0.182 3.787 3.960 0.016 0.000 0.253 33 G HA3 -0.182 3.787 3.960 0.016 0.000 0.253 33 G C 0.660 175.445 174.900 -0.192 0.000 0.979 33 G CA -0.126 44.902 45.100 -0.120 0.000 0.641 33 G HN 0.798 nan 8.290 nan 0.000 0.530 34 G N -0.681 107.977 108.800 -0.237 0.000 2.557 34 G HA2 0.682 4.652 3.960 0.016 0.000 0.292 34 G HA3 0.682 4.652 3.960 0.016 0.000 0.292 34 G C 0.069 174.708 174.900 -0.435 0.000 1.237 34 G CA -0.697 44.220 45.100 -0.305 0.000 0.978 34 G HN 0.716 nan 8.290 nan 0.000 0.498 35 L N -0.737 120.245 121.223 -0.401 0.000 2.330 35 L HA 0.483 4.832 4.340 0.016 0.000 0.271 35 L C -0.607 176.025 176.870 -0.397 0.000 1.013 35 L CA -0.763 53.836 54.840 -0.401 0.000 0.816 35 L CB 1.866 43.834 42.059 -0.153 0.000 1.287 35 L HN 0.369 nan 8.230 nan 0.000 0.435 36 F N 2.494 122.422 119.950 -0.037 0.000 2.384 36 F HA 0.534 5.070 4.527 0.014 0.000 0.338 36 F C 0.169 175.906 175.800 -0.105 0.000 1.103 36 F CA -0.639 57.311 58.000 -0.084 0.000 1.157 36 F CB 1.279 40.235 39.000 -0.074 0.000 1.167 36 F HN 0.275 nan 8.300 nan 0.000 0.529 37 I N 0.722 121.288 120.570 -0.007 0.000 2.918 37 I HA 0.465 4.645 4.170 0.016 0.000 0.301 37 I C -3.081 172.871 176.117 -0.274 0.000 1.312 37 I CA -2.792 58.391 61.300 -0.195 0.000 1.007 37 I CB 1.874 39.810 38.000 -0.107 0.000 1.281 37 I HN 0.101 nan 8.210 nan 0.000 0.440 38 P HA 0.241 nan 4.420 nan 0.000 0.282 38 P C -2.203 175.075 177.300 -0.037 0.000 1.262 38 P CA -1.375 61.488 63.100 -0.395 0.000 0.773 38 P CB 0.917 32.483 31.700 -0.224 0.000 0.879 39 P HA -0.103 nan 4.420 nan 0.000 0.219 39 P C 0.181 177.650 177.300 0.281 0.000 1.146 39 P CA 1.377 64.552 63.100 0.126 0.000 0.808 39 P CB 0.216 31.962 31.700 0.077 0.000 0.779 40 T N 1.145 115.786 114.554 0.145 0.000 2.840 40 T HA 0.447 4.806 4.350 0.016 0.000 0.287 40 T C 0.151 174.914 174.700 0.106 0.000 0.991 40 T CA -0.487 61.695 62.100 0.136 0.000 0.964 40 T CB 1.109 70.000 68.868 0.039 0.000 0.954 40 T HN -0.135 nan 8.240 nan 0.000 0.438 41 I N 6.451 127.105 120.570 0.139 0.000 2.436 41 I HA 0.207 4.387 4.170 0.016 0.000 0.289 41 I C -1.614 174.496 176.117 -0.011 0.000 1.083 41 I CA -2.049 59.325 61.300 0.123 0.000 1.372 41 I CB 0.679 38.712 38.000 0.055 0.000 1.408 41 I HN 0.326 nan 8.210 nan 0.000 0.516 42 P HA -0.033 nan 4.420 nan 0.000 0.264 42 P C -0.884 176.365 177.300 -0.084 0.000 1.193 42 P CA -0.177 62.820 63.100 -0.171 0.000 0.763 42 P CB 0.793 32.277 31.700 -0.360 0.000 0.810 43 Q N 2.058 121.805 119.800 -0.088 0.000 2.278 43 Q HA 0.409 4.759 4.340 0.016 0.000 0.257 43 Q C -0.858 175.071 176.000 -0.119 0.000 0.928 43 Q CA -0.547 55.205 55.803 -0.086 0.000 0.932 43 Q CB 1.114 29.807 28.738 -0.076 0.000 1.221 43 Q HN 0.230 nan 8.270 nan 0.000 0.434 44 V N 3.816 123.636 119.914 -0.157 0.000 2.495 44 V HA 0.357 4.486 4.120 0.016 0.000 0.298 44 V C -0.552 175.403 176.094 -0.233 0.000 1.031 44 V CA -1.061 61.072 62.300 -0.279 0.000 0.871 44 V CB 1.841 33.350 31.823 -0.523 0.000 0.988 44 V HN 0.893 nan 8.190 nan 0.000 0.432 45 D N 3.751 124.024 120.400 -0.212 0.000 2.283 45 D HA 0.179 4.828 4.640 0.016 0.000 0.248 45 D C 0.899 177.130 176.300 -0.116 0.000 1.072 45 D CA -0.588 53.334 54.000 -0.129 0.000 0.929 45 D CB 0.955 41.703 40.800 -0.087 0.000 1.182 45 D HN 0.263 nan 8.370 nan 0.000 0.433 46 Q N 1.451 121.248 119.800 -0.004 0.000 2.112 46 Q HA -0.210 4.140 4.340 0.016 0.000 0.206 46 Q C 2.060 178.171 176.000 0.185 0.000 0.987 46 Q CA 2.175 58.070 55.803 0.153 0.000 0.858 46 Q CB -0.997 27.876 28.738 0.224 0.000 0.905 46 Q HN 0.745 nan 8.270 nan 0.000 0.420 47 A N 0.668 123.534 122.820 0.076 0.000 1.873 47 A HA -0.216 4.114 4.320 0.016 0.000 0.218 47 A C 2.406 179.995 177.584 0.008 0.000 1.193 47 A CA 2.373 54.447 52.037 0.061 0.000 0.629 47 A CB -1.103 17.906 19.000 0.014 0.000 0.826 47 A HN 0.440 nan 8.150 nan 0.000 0.447 48 T N 0.426 114.919 114.554 -0.102 0.000 2.720 48 T HA -0.102 4.257 4.350 0.016 0.000 0.268 48 T C 1.831 176.328 174.700 -0.338 0.000 1.037 48 T CA 1.412 63.382 62.100 -0.216 0.000 1.144 48 T CB -0.393 68.269 68.868 -0.342 0.000 0.864 48 T HN 0.345 nan 8.240 nan 0.000 0.444 49 L N -0.445 120.548 121.223 -0.384 0.000 1.994 49 L HA -0.065 4.284 4.340 0.016 0.000 0.208 49 L C 2.186 178.844 176.870 -0.353 0.000 1.071 49 L CA 1.729 56.330 54.840 -0.398 0.000 0.745 49 L CB -0.457 41.319 42.059 -0.471 0.000 0.892 49 L HN 0.288 nan 8.230 nan 0.000 0.431 50 F N -1.008 118.966 119.950 0.040 0.000 2.664 50 F HA 0.014 4.551 4.527 0.016 0.000 0.296 50 F C 2.042 177.818 175.800 -0.040 0.000 1.125 50 F CA 0.488 58.504 58.000 0.026 0.000 1.444 50 F CB -0.342 38.715 39.000 0.096 0.000 1.114 50 F HN 0.119 nan 8.300 nan 0.000 0.576 51 N N -0.401 118.358 118.700 0.098 0.000 2.402 51 N HA -0.064 4.685 4.740 0.016 0.000 0.174 51 N C 0.674 176.197 175.510 0.023 0.000 1.027 51 N CA 0.930 54.013 53.050 0.055 0.000 0.891 51 N CB 0.213 38.729 38.487 0.049 0.000 1.016 51 N HN 0.130 nan 8.380 nan 0.000 0.439 52 D N -0.814 119.601 120.400 0.026 0.000 2.626 52 D HA 0.022 4.671 4.640 0.016 0.000 0.274 52 D C 1.182 177.576 176.300 0.155 0.000 1.045 52 D CA 0.247 54.303 54.000 0.092 0.000 0.925 52 D CB -0.303 40.588 40.800 0.152 0.000 1.260 52 D HN 0.200 nan 8.370 nan 0.000 0.490 53 W N 2.453 123.614 121.300 -0.233 0.000 2.476 53 W HA -0.005 4.664 4.660 0.016 0.000 0.281 53 W C 2.443 178.565 176.519 -0.663 0.000 1.230 53 W CA 0.868 58.038 57.345 -0.291 0.000 1.287 53 W CB -0.957 28.426 29.460 -0.128 0.000 1.108 53 W HN 0.004 nan 8.180 nan 0.000 0.567 54 S N 0.295 115.466 115.700 -0.883 0.000 2.469 54 S HA -0.167 4.312 4.470 0.016 0.000 0.238 54 S C 1.367 175.720 174.600 -0.411 0.000 0.998 54 S CA 1.162 58.598 58.200 -1.273 0.000 0.957 54 S CB -0.433 62.303 63.200 -0.774 0.000 0.764 54 S HN 0.335 nan 8.310 nan 0.000 0.514 55 K N 0.515 120.792 120.400 -0.204 0.000 2.374 55 K HA 0.384 4.714 4.320 0.016 0.000 0.196 55 K C -0.076 176.512 176.600 -0.020 0.000 1.023 55 K CA -0.123 56.123 56.287 -0.069 0.000 1.103 55 K CB 0.125 32.603 32.500 -0.037 0.000 0.848 55 K HN 0.369 nan 8.250 nan 0.000 0.528 56 L N 1.288 122.497 121.223 -0.023 0.000 2.399 56 L HA 0.228 4.578 4.340 0.016 0.000 0.265 56 L C 0.701 177.633 176.870 0.103 0.000 1.089 56 L CA -0.778 54.063 54.840 0.001 0.000 0.802 56 L CB 1.278 43.282 42.059 -0.092 0.000 1.180 56 L HN 0.057 nan 8.230 nan 0.000 0.454 57 S N 0.176 115.917 115.700 0.068 0.000 2.652 57 S HA 0.199 4.678 4.470 0.016 0.000 0.270 57 S C 0.854 175.465 174.600 0.019 0.000 1.243 57 S CA -0.572 57.691 58.200 0.105 0.000 0.999 57 S CB 0.815 64.037 63.200 0.037 0.000 0.973 57 S HN 0.576 nan 8.310 nan 0.000 0.544 58 F N 1.858 121.625 119.950 -0.304 0.000 2.045 58 F HA -0.269 4.267 4.527 0.015 0.000 0.297 58 F C 2.512 178.121 175.800 -0.318 0.000 1.114 58 F CA 2.420 60.153 58.000 -0.445 0.000 1.207 58 F CB -0.618 37.949 39.000 -0.721 0.000 0.964 58 F HN 0.650 nan 8.300 nan 0.000 0.486 59 Q N 0.358 120.181 119.800 0.039 0.000 2.096 59 Q HA -0.218 4.131 4.340 0.016 0.000 0.204 59 Q C 1.872 177.828 176.000 -0.075 0.000 0.982 59 Q CA 2.058 57.876 55.803 0.024 0.000 0.850 59 Q CB -0.540 28.243 28.738 0.076 0.000 0.901 59 Q HN 0.466 nan 8.270 nan 0.000 0.422 60 D N -0.296 120.048 120.400 -0.093 0.000 2.183 60 D HA -0.077 4.573 4.640 0.016 0.000 0.203 60 D C 1.792 177.954 176.300 -0.231 0.000 0.969 60 D CA 0.714 54.652 54.000 -0.103 0.000 0.842 60 D CB -0.010 40.736 40.800 -0.091 0.000 0.957 60 D HN 0.236 nan 8.370 nan 0.000 0.484 61 L N 0.769 121.781 121.223 -0.352 0.000 2.056 61 L HA -0.100 4.249 4.340 0.016 0.000 0.207 61 L C 2.549 179.039 176.870 -0.634 0.000 1.078 61 L CA 0.937 55.419 54.840 -0.596 0.000 0.749 61 L CB -0.370 41.410 42.059 -0.467 0.000 0.901 61 L HN -0.036 nan 8.230 nan 0.000 0.433 62 A N -0.184 122.308 122.820 -0.546 0.000 1.940 62 A HA -0.286 4.043 4.320 0.016 0.000 0.219 62 A C 2.152 179.537 177.584 -0.332 0.000 1.176 62 A CA 1.731 53.475 52.037 -0.489 0.000 0.631 62 A CB -0.787 17.972 19.000 -0.402 0.000 0.814 62 A HN 0.411 nan 8.150 nan 0.000 0.446 63 F N 0.774 120.520 119.950 -0.339 0.000 2.084 63 F HA 0.034 4.570 4.527 0.015 0.000 0.296 63 F C 2.558 178.188 175.800 -0.284 0.000 1.111 63 F CA 1.052 58.904 58.000 -0.247 0.000 1.224 63 F CB -0.674 38.216 39.000 -0.184 0.000 0.991 63 F HN 0.245 nan 8.300 nan 0.000 0.471 64 A N 1.077 123.603 122.820 -0.490 0.000 1.883 64 A HA -0.079 4.250 4.320 0.016 0.000 0.217 64 A C 1.579 178.830 177.584 -0.555 0.000 1.186 64 A CA 1.400 53.073 52.037 -0.608 0.000 0.624 64 A CB -1.310 17.092 19.000 -0.998 0.000 0.822 64 A HN 0.377 nan 8.150 nan 0.000 0.444 68 L N 0.109 121.263 121.223 -0.115 0.000 2.291 68 L HA -0.006 4.344 4.340 0.016 0.000 0.214 68 L C 1.253 177.993 176.870 -0.217 0.000 1.120 68 L CA 1.479 56.229 54.840 -0.149 0.000 0.799 68 L CB -0.171 41.795 42.059 -0.154 0.000 0.925 68 L HN 0.117 nan 8.230 nan 0.000 0.446 69 Y N -1.166 119.108 120.300 -0.044 0.000 2.430 69 Y HA 0.346 4.904 4.550 0.015 0.000 0.248 69 Y C 0.607 176.492 175.900 -0.025 0.000 1.108 69 Y CA -0.462 57.669 58.100 0.051 0.000 1.264 69 Y CB 0.599 39.215 38.460 0.261 0.000 1.172 69 Y HN -0.086 nan 8.280 nan 0.000 0.520 70 I N 0.517 121.066 120.570 -0.035 0.000 2.418 70 I HA 0.519 4.698 4.170 0.016 0.000 0.287 70 I C -0.150 175.945 176.117 -0.037 0.000 1.008 70 I CA -1.207 60.003 61.300 -0.150 0.000 1.104 70 I CB 1.447 39.224 38.000 -0.370 0.000 1.264 70 I HN -0.083 nan 8.210 nan 0.000 0.438 71 A N 5.607 128.451 122.820 0.039 0.000 2.445 71 A HA 0.178 4.508 4.320 0.016 0.000 0.242 71 A C 1.185 178.805 177.584 0.060 0.000 1.075 71 A CA -0.186 51.875 52.037 0.041 0.000 0.777 71 A CB 0.483 19.518 19.000 0.059 0.000 1.013 71 A HN 0.823 nan 8.150 nan 0.000 0.493 72 Q N 0.940 120.767 119.800 0.046 0.000 2.152 72 Q HA -0.238 4.111 4.340 0.016 0.000 0.206 72 Q C 1.496 177.553 176.000 0.095 0.000 0.985 72 Q CA 2.324 58.169 55.803 0.069 0.000 0.863 72 Q CB -0.178 28.595 28.738 0.059 0.000 0.904 72 Q HN 0.918 nan 8.270 nan 0.000 0.422 73 E N 0.841 121.093 120.200 0.086 0.000 2.077 73 E HA -0.160 4.199 4.350 0.016 0.000 0.193 73 E C 1.866 178.547 176.600 0.134 0.000 0.989 73 E CA 1.124 57.580 56.400 0.094 0.000 0.800 73 E CB -0.071 29.671 29.700 0.069 0.000 0.746 73 E HN 0.434 nan 8.360 nan 0.000 0.452 74 E N -0.355 119.942 120.200 0.162 0.000 2.152 74 E HA 0.017 4.377 4.350 0.016 0.000 0.192 74 E C 0.160 176.969 176.600 0.348 0.000 0.983 74 E CA 0.666 57.211 56.400 0.242 0.000 0.818 74 E CB 0.405 30.274 29.700 0.282 0.000 0.758 74 E HN 0.245 nan 8.360 nan 0.000 0.467 75 I N 1.045 121.770 120.570 0.259 0.000 2.608 75 I HA 0.188 4.368 4.170 0.016 0.000 0.280 75 I C -2.719 173.490 176.117 0.153 0.000 1.186 75 I CA -2.121 59.312 61.300 0.221 0.000 1.081 75 I CB 2.299 40.372 38.000 0.122 0.000 1.272 75 I HN -0.271 nan 8.210 nan 0.000 0.460 76 P HA 0.055 nan 4.420 nan 0.000 0.269 76 P C 0.121 177.513 177.300 0.154 0.000 1.217 76 P CA 0.027 63.213 63.100 0.143 0.000 0.783 76 P CB 0.834 32.616 31.700 0.137 0.000 0.898 77 D N 1.054 121.559 120.400 0.174 0.000 2.106 77 D HA -0.209 4.441 4.640 0.016 0.000 0.191 77 D C 1.959 178.313 176.300 0.089 0.000 0.997 77 D CA 2.224 56.366 54.000 0.237 0.000 0.834 77 D CB -0.862 40.050 40.800 0.187 0.000 0.956 77 D HN 0.349 nan 8.370 nan 0.000 0.448 78 A N 1.217 124.063 122.820 0.044 0.000 1.859 78 A HA -0.239 4.090 4.320 0.016 0.000 0.217 78 A C 1.865 179.467 177.584 0.029 0.000 1.198 78 A CA 2.265 54.307 52.037 0.009 0.000 0.629 78 A CB -0.754 18.263 19.000 0.027 0.000 0.830 78 A HN 0.092 nan 8.150 nan 0.000 0.446 79 D N -0.477 119.965 120.400 0.070 0.000 2.104 79 D HA -0.153 4.496 4.640 0.016 0.000 0.194 79 D C 1.808 178.080 176.300 -0.045 0.000 0.994 79 D CA 1.417 55.447 54.000 0.051 0.000 0.830 79 D CB -0.582 40.298 40.800 0.133 0.000 0.959 79 D HN 0.328 nan 8.370 nan 0.000 0.452 80 L N 1.070 122.302 121.223 0.014 0.000 2.046 80 L HA -0.139 4.211 4.340 0.016 0.000 0.208 80 L C 1.817 178.765 176.870 0.131 0.000 1.077 80 L CA 1.781 56.669 54.840 0.080 0.000 0.747 80 L CB -0.297 41.893 42.059 0.218 0.000 0.896 80 L HN -0.104 nan 8.230 nan 0.000 0.432 81 K N -0.797 119.644 120.400 0.068 0.000 2.209 81 K HA -0.202 4.128 4.320 0.016 0.000 0.204 81 K C 1.688 178.286 176.600 -0.002 0.000 1.048 81 K CA 1.435 57.698 56.287 -0.039 0.000 0.940 81 K CB -0.192 32.152 32.500 -0.260 0.000 0.729 81 K HN 0.452 nan 8.250 nan 0.000 0.451 82 D N 0.953 121.355 120.400 0.003 0.000 2.120 82 D HA -0.065 4.584 4.640 0.016 0.000 0.202 82 D C 1.840 178.151 176.300 0.018 0.000 0.972 82 D CA 0.658 54.663 54.000 0.008 0.000 0.837 82 D CB 0.087 40.895 40.800 0.014 0.000 0.989 82 D HN -0.009 nan 8.370 nan 0.000 0.469 83 L N 0.241 121.467 121.223 0.005 0.000 2.043 83 L HA -0.190 4.160 4.340 0.016 0.000 0.212 83 L C 2.458 179.394 176.870 0.110 0.000 1.075 83 L CA 0.936 55.776 54.840 0.000 0.000 0.752 83 L CB -0.345 41.675 42.059 -0.065 0.000 0.891 83 L HN 0.226 nan 8.230 nan 0.000 0.432 84 I N -0.640 120.042 120.570 0.185 0.000 2.202 84 I HA -0.301 3.878 4.170 0.016 0.000 0.242 84 I C 2.667 178.888 176.117 0.173 0.000 1.091 84 I CA 1.202 62.648 61.300 0.244 0.000 1.368 84 I CB -0.342 37.806 38.000 0.247 0.000 1.058 84 I HN 0.218 nan 8.210 nan 0.000 0.410 85 K N 1.332 121.796 120.400 0.107 0.000 2.020 85 K HA -0.225 4.104 4.320 0.016 0.000 0.212 85 K C 2.334 178.962 176.600 0.046 0.000 1.050 85 K CA 1.759 58.091 56.287 0.076 0.000 0.929 85 K CB -0.053 32.467 32.500 0.034 0.000 0.714 85 K HN 0.169 nan 8.250 nan 0.000 0.443 86 R N -0.069 120.440 120.500 0.015 0.000 2.115 86 R HA -0.004 4.345 4.340 0.016 0.000 0.230 86 R C 2.524 178.797 176.300 -0.046 0.000 1.111 86 R CA 1.308 57.406 56.100 -0.004 0.000 0.976 86 R CB -0.120 30.174 30.300 -0.009 0.000 0.870 86 R HN 0.128 nan 8.270 nan 0.000 0.445 87 S N -0.256 115.364 115.700 -0.133 0.000 2.382 87 S HA -0.120 4.360 4.470 0.016 0.000 0.228 87 S C 0.987 175.304 174.600 -0.472 0.000 1.027 87 S CA 1.190 59.188 58.200 -0.337 0.000 0.991 87 S CB -0.072 62.824 63.200 -0.508 0.000 0.823 87 S HN 0.384 nan 8.310 nan 0.000 0.469 88 Y N 0.803 121.133 120.300 0.050 0.000 2.524 88 Y HA 0.203 4.763 4.550 0.017 0.000 0.266 88 Y C 2.156 178.082 175.900 0.043 0.000 1.180 88 Y CA -0.034 58.011 58.100 -0.091 0.000 1.244 88 Y CB 0.070 38.314 38.460 -0.361 0.000 1.125 88 Y HN 0.267 nan 8.280 nan 0.000 0.524 89 S N -1.459 114.323 115.700 0.137 0.000 2.527 89 S HA -0.098 4.382 4.470 0.016 0.000 0.222 89 S C 1.495 176.181 174.600 0.143 0.000 0.985 89 S CA 0.827 59.097 58.200 0.116 0.000 0.921 89 S CB -0.737 62.502 63.200 0.065 0.000 0.772 89 S HN 0.409 nan 8.310 nan 0.000 0.529 90 T N -1.007 113.672 114.554 0.208 0.000 3.244 90 T HA 0.409 4.768 4.350 0.016 0.000 0.254 90 T C -0.293 174.474 174.700 0.112 0.000 1.024 90 T CA -0.603 61.581 62.100 0.140 0.000 0.920 90 T CB -0.790 68.131 68.868 0.089 0.000 1.042 90 T HN 0.174 nan 8.240 nan 0.000 0.572 91 F N 1.655 121.598 119.950 -0.011 0.000 2.420 91 F HA 0.530 5.066 4.527 0.015 0.000 0.342 91 F C 1.435 177.216 175.800 -0.032 0.000 1.113 91 F CA -1.772 56.209 58.000 -0.031 0.000 1.059 91 F CB 1.461 40.428 39.000 -0.055 0.000 1.128 91 F HN -0.104 nan 8.300 nan 0.000 0.475 92 R N 0.436 120.963 120.500 0.045 0.000 2.339 92 R HA 0.023 4.373 4.340 0.016 0.000 0.199 92 R C 0.250 176.579 176.300 0.048 0.000 1.018 92 R CA 0.285 56.418 56.100 0.054 0.000 1.036 92 R CB 0.068 30.393 30.300 0.043 0.000 0.899 92 R HN 0.380 nan 8.270 nan 0.000 0.473 93 S N -0.380 115.329 115.700 0.014 0.000 2.473 93 S HA 0.062 4.541 4.470 0.016 0.000 0.307 93 S C 0.303 174.854 174.600 -0.082 0.000 1.094 93 S CA -0.874 57.240 58.200 -0.143 0.000 1.070 93 S CB 1.761 64.693 63.200 -0.446 0.000 1.019 93 S HN 0.141 nan 8.310 nan 0.000 0.480 94 D N 3.059 123.414 120.400 -0.074 0.000 2.182 94 D HA -0.119 4.531 4.640 0.016 0.000 0.201 94 D C 1.228 177.470 176.300 -0.097 0.000 0.986 94 D CA 1.595 55.563 54.000 -0.054 0.000 0.847 94 D CB 0.223 41.006 40.800 -0.028 0.000 0.942 94 D HN 0.773 nan 8.370 nan 0.000 0.467 95 E N -0.911 119.210 120.200 -0.132 0.000 2.489 95 E HA 0.082 4.441 4.350 0.016 0.000 0.193 95 E C 1.272 177.623 176.600 -0.415 0.000 1.057 95 E CA 0.212 56.492 56.400 -0.200 0.000 0.866 95 E CB 0.879 30.546 29.700 -0.056 0.000 0.916 95 E HN 0.091 nan 8.360 nan 0.000 0.500 96 V N -0.003 119.683 119.914 -0.380 0.000 0.582 96 V HA -0.351 3.778 4.120 0.016 0.000 0.092 96 V C 0.939 176.786 176.094 -0.411 0.000 1.874 96 V CA 2.359 64.299 62.300 -0.601 0.000 3.418 96 V CB -1.582 29.372 31.823 -1.448 0.000 0.707 96 V HN 0.585 nan 8.190 nan 0.000 0.732 97 T N -0.288 113.986 114.554 -0.468 0.000 3.250 97 T HA 0.567 4.926 4.350 0.016 0.000 0.391 97 T C -2.217 172.488 174.700 0.008 0.000 1.502 97 T CA -1.288 60.706 62.100 -0.177 0.000 1.320 97 T CB 1.592 70.393 68.868 -0.111 0.000 1.102 97 T HN 0.635 nan 8.240 nan 0.000 0.610 98 P HA 0.206 nan 4.420 nan 0.000 0.271 98 P C -0.297 177.042 177.300 0.065 0.000 1.216 98 P CA -0.645 62.480 63.100 0.042 0.000 0.776 98 P CB 1.255 32.895 31.700 -0.100 0.000 0.881 99 L N 4.067 125.339 121.223 0.082 0.000 2.275 99 L HA 0.269 4.618 4.340 0.016 0.000 0.288 99 L C -0.408 176.450 176.870 -0.020 0.000 1.046 99 L CA -0.911 53.943 54.840 0.022 0.000 0.805 99 L CB 1.485 43.523 42.059 -0.035 0.000 1.193 99 L HN 0.113 nan 8.230 nan 0.000 0.426 100 V N 5.616 125.521 119.914 -0.015 0.000 2.304 100 V HA 0.255 4.385 4.120 0.016 0.000 0.269 100 V C 0.122 176.188 176.094 -0.046 0.000 1.036 100 V CA -0.579 61.690 62.300 -0.052 0.000 0.840 100 V CB 1.102 32.865 31.823 -0.100 0.000 1.036 100 V HN 0.770 nan 8.190 nan 0.000 0.466 101 Q N 2.969 122.726 119.800 -0.071 0.000 2.260 101 Q HA 0.359 4.708 4.340 0.016 0.000 0.242 101 Q C 0.270 176.332 176.000 0.102 0.000 0.932 101 Q CA -0.629 55.172 55.803 -0.004 0.000 0.891 101 Q CB 0.598 29.169 28.738 -0.279 0.000 1.222 101 Q HN 0.758 nan 8.270 nan 0.000 0.453 102 N N -0.169 118.708 118.700 0.295 0.000 2.699 102 N HA -0.208 4.542 4.740 0.016 0.000 0.256 102 N C 0.352 175.863 175.510 0.001 0.000 0.993 102 N CA 0.332 53.444 53.050 0.102 0.000 0.759 102 N CB -1.135 37.395 38.487 0.072 0.000 0.906 102 N HN 0.382 nan 8.380 nan 0.000 0.541 103 V N -0.938 118.953 119.914 -0.039 0.000 2.392 103 V HA -0.262 3.868 4.120 0.016 0.000 0.249 103 V C 2.052 178.101 176.094 -0.075 0.000 1.059 103 V CA 2.382 64.610 62.300 -0.121 0.000 1.051 103 V CB -0.618 31.073 31.823 -0.221 0.000 0.658 103 V HN 0.799 nan 8.190 nan 0.000 0.455 104 T N -2.114 112.411 114.554 -0.049 0.000 3.273 104 T HA 0.558 4.918 4.350 0.016 0.000 0.254 104 T C 0.768 175.447 174.700 -0.036 0.000 1.002 104 T CA 0.404 62.481 62.100 -0.039 0.000 0.913 104 T CB -0.007 68.840 68.868 -0.035 0.000 1.056 104 T HN 1.051 nan 8.240 nan 0.000 0.576 105 G N 1.632 110.412 108.800 -0.033 0.000 2.587 105 G HA2 -0.151 3.818 3.960 0.016 0.000 0.212 105 G HA3 -0.151 3.818 3.960 0.016 0.000 0.212 105 G C -0.629 174.262 174.900 -0.016 0.000 1.327 105 G CA -0.186 44.899 45.100 -0.025 0.000 0.898 105 G HN 0.335 nan 8.290 nan 0.000 0.551 106 D N 0.328 120.720 120.400 -0.013 0.000 2.462 106 D HA 0.209 4.859 4.640 0.016 0.000 0.221 106 D C 1.968 178.263 176.300 -0.009 0.000 1.173 106 D CA 0.575 54.572 54.000 -0.006 0.000 0.831 106 D CB 0.487 41.287 40.800 -0.001 0.000 1.001 106 D HN 0.673 nan 8.370 nan 0.000 0.499 107 K N 0.671 121.061 120.400 -0.016 0.000 2.217 107 K HA -0.050 4.280 4.320 0.016 0.000 0.202 107 K C 0.622 177.210 176.600 -0.020 0.000 1.051 107 K CA 0.793 57.069 56.287 -0.017 0.000 0.952 107 K CB 0.106 32.593 32.500 -0.021 0.000 0.736 107 K HN 0.275 nan 8.250 nan 0.000 0.453 108 E N 0.243 120.425 120.200 -0.030 0.000 2.450 108 E HA 0.252 4.611 4.350 0.016 0.000 0.272 108 E C -1.256 175.321 176.600 -0.038 0.000 0.967 108 E CA -1.127 55.250 56.400 -0.038 0.000 0.818 108 E CB 0.918 30.568 29.700 -0.084 0.000 1.401 108 E HN 0.067 nan 8.360 nan 0.000 0.450 109 N N 0.450 119.124 118.700 -0.043 0.000 3.012 109 N HA 0.207 4.957 4.740 0.016 0.000 0.270 109 N C -1.346 173.949 175.510 -0.359 0.000 1.469 109 N CA -0.285 52.677 53.050 -0.146 0.000 0.928 109 N CB 0.670 39.102 38.487 -0.091 0.000 1.219 109 N HN 0.234 nan 8.380 nan 0.000 0.492 110 L N 3.062 124.125 121.223 -0.267 0.000 2.270 110 L HA 0.314 4.664 4.340 0.016 0.000 0.286 110 L C -0.815 175.956 176.870 -0.165 0.000 1.059 110 L CA -0.621 54.086 54.840 -0.222 0.000 0.839 110 L CB -0.448 41.540 42.059 -0.118 0.000 1.221 110 L HN 0.373 nan 8.230 nan 0.000 0.431 111 H N 5.904 124.984 119.070 0.017 0.000 2.463 111 H HA 0.501 5.067 4.556 0.016 0.000 0.332 111 H C -0.464 174.871 175.328 0.011 0.000 1.127 111 H CA -0.907 55.133 56.048 -0.014 0.000 1.238 111 H CB 1.868 31.613 29.762 -0.028 0.000 1.478 111 H HN 0.377 nan 8.280 nan 0.000 0.499 112 I N 3.724 124.367 120.570 0.121 0.000 2.362 112 I HA 0.052 4.231 4.170 0.016 0.000 0.289 112 I C -0.015 176.160 176.117 0.097 0.000 0.994 112 I CA -0.776 60.594 61.300 0.118 0.000 1.158 112 I CB 1.456 39.540 38.000 0.140 0.000 1.315 112 I HN 0.308 nan 8.210 nan 0.000 0.451 113 L N 7.656 128.930 121.223 0.086 0.000 2.261 113 L HA 0.327 4.676 4.340 0.016 0.000 0.289 113 L C 0.307 177.143 176.870 -0.057 0.000 1.059 113 L CA 0.127 54.987 54.840 0.034 0.000 0.816 113 L CB 0.187 42.274 42.059 0.046 0.000 1.191 113 L HN 0.466 nan 8.230 nan 0.000 0.431 114 E N 6.294 126.424 120.200 -0.117 0.000 2.129 114 E HA 0.140 4.500 4.350 0.016 0.000 0.283 114 E C 0.069 176.406 176.600 -0.438 0.000 1.080 114 E CA 0.014 56.147 56.400 -0.444 0.000 0.867 114 E CB 0.837 30.220 29.700 -0.530 0.000 1.056 114 E HN 0.695 nan 8.360 nan 0.000 0.404 115 L N 3.296 124.261 121.223 -0.429 0.000 2.818 115 L HA 0.142 4.491 4.340 0.016 0.000 0.243 115 L C 0.543 177.391 176.870 -0.036 0.000 1.185 115 L CA -0.188 54.531 54.840 -0.202 0.000 0.988 115 L CB -0.117 41.815 42.059 -0.212 0.000 1.292 115 L HN 0.537 nan 8.230 nan 0.000 0.519 116 F N -3.881 116.083 119.950 0.024 0.000 2.639 116 F HA 0.298 4.834 4.527 0.015 0.000 0.300 116 F C 1.274 176.866 175.800 -0.347 0.000 1.109 116 F CA -0.738 57.209 58.000 -0.089 0.000 1.335 116 F CB -1.174 37.823 39.000 -0.005 0.000 1.014 116 F HN 0.004 nan 8.300 nan 0.000 0.537 117 H N 0.555 119.574 119.070 -0.084 0.000 2.547 117 H HA 0.352 4.917 4.556 0.015 0.000 0.274 117 H C 1.457 176.397 175.328 -0.647 0.000 1.024 117 H CA 0.092 56.025 56.048 -0.192 0.000 1.155 117 H CB -0.007 29.732 29.762 -0.039 0.000 1.344 117 H HN 0.461 nan 8.280 nan 0.000 0.598 118 G N 0.290 108.524 108.800 -0.944 0.000 2.522 118 G HA2 0.121 4.091 3.960 0.016 0.000 0.304 118 G HA3 0.121 4.091 3.960 0.016 0.000 0.304 118 G C -1.410 172.994 174.900 -0.827 0.000 1.210 118 G CA -1.536 42.652 45.100 -1.519 0.000 0.960 118 G HN -0.049 nan 8.290 nan 0.000 0.497 119 P HA -0.208 nan 4.420 nan 0.000 0.220 119 P C 1.802 178.798 177.300 -0.507 0.000 1.155 119 P CA 2.700 65.570 63.100 -0.384 0.000 0.880 119 P CB 0.122 31.735 31.700 -0.146 0.000 0.790 120 T N -7.424 106.829 114.554 -0.501 0.000 3.105 120 T HA 0.109 4.469 4.350 0.016 0.000 0.253 120 T C 0.190 174.847 174.700 -0.071 0.000 1.047 120 T CA -0.472 61.394 62.100 -0.390 0.000 0.944 120 T CB -0.936 67.670 68.868 -0.437 0.000 1.016 120 T HN 0.030 nan 8.240 nan 0.000 0.544 121 Y N -0.012 120.144 120.300 -0.239 0.000 4.409 121 Y HA -0.160 4.399 4.550 0.016 0.000 0.228 121 Y C 0.627 176.545 175.900 0.030 0.000 1.108 121 Y CA 0.273 58.308 58.100 -0.108 0.000 1.955 121 Y CB -2.201 36.127 38.460 -0.220 0.000 1.615 121 Y HN 0.765 nan 8.280 nan 0.000 0.665 122 A N -0.227 122.644 122.820 0.086 0.000 2.475 122 A HA 0.649 4.978 4.320 0.016 0.000 0.301 122 A C 0.494 178.158 177.584 0.134 0.000 1.059 122 A CA -0.355 51.771 52.037 0.149 0.000 0.710 122 A CB 0.327 19.360 19.000 0.056 0.000 1.288 122 A HN 0.501 nan 8.150 nan 0.000 0.408 123 F N 1.165 121.172 119.950 0.096 0.000 2.408 123 F HA -0.040 4.497 4.527 0.017 0.000 0.300 123 F C 1.349 177.225 175.800 0.126 0.000 1.090 123 F CA 1.619 59.669 58.000 0.082 0.000 1.427 123 F CB -0.118 38.907 39.000 0.040 0.000 1.070 123 F HN 0.549 nan 8.300 nan 0.000 0.549 124 K N 0.523 120.529 120.400 -0.656 0.000 2.515 124 K HA -0.125 4.205 4.320 0.016 0.000 0.196 124 K C 1.142 177.671 176.600 -0.118 0.000 1.038 124 K CA 0.938 56.896 56.287 -0.548 0.000 0.967 124 K CB -0.335 31.898 32.500 -0.444 0.000 0.780 124 K HN 0.351 nan 8.250 nan 0.000 0.483 125 D N 0.571 120.967 120.400 -0.006 0.000 2.144 125 D HA -0.116 4.533 4.640 0.016 0.000 0.200 125 D C 1.895 178.407 176.300 0.352 0.000 0.978 125 D CA 0.822 54.889 54.000 0.112 0.000 0.833 125 D CB -0.089 40.700 40.800 -0.019 0.000 0.961 125 D HN -0.073 nan 8.370 nan 0.000 0.470 126 V N 1.528 121.724 119.914 0.470 0.000 2.287 126 V HA -0.274 3.856 4.120 0.016 0.000 0.248 126 V C 2.488 178.864 176.094 0.471 0.000 1.053 126 V CA 2.001 64.651 62.300 0.584 0.000 1.027 126 V CB -0.867 31.292 31.823 0.560 0.000 0.646 126 V HN 0.188 nan 8.190 nan 0.000 0.447 127 A N -0.134 122.882 122.820 0.327 0.000 1.832 127 A HA -0.057 4.273 4.320 0.016 0.000 0.214 127 A C 2.174 179.907 177.584 0.248 0.000 1.204 127 A CA 1.372 53.571 52.037 0.270 0.000 0.606 127 A CB -0.657 18.450 19.000 0.179 0.000 0.849 127 A HN 0.360 nan 8.150 nan 0.000 0.445 128 L N -0.105 121.214 121.223 0.159 0.000 2.081 128 L HA -0.227 4.122 4.340 0.016 0.000 0.212 128 L C 2.821 179.756 176.870 0.109 0.000 1.080 128 L CA 1.664 56.573 54.840 0.114 0.000 0.754 128 L CB -1.279 40.818 42.059 0.064 0.000 0.893 128 L HN 0.508 nan 8.230 nan 0.000 0.433 129 Q N -1.108 118.775 119.800 0.139 0.000 2.050 129 Q HA -0.215 4.135 4.340 0.016 0.000 0.202 129 Q C 2.136 178.154 176.000 0.029 0.000 0.980 129 Q CA 1.489 57.340 55.803 0.080 0.000 0.840 129 Q CB -0.584 28.218 28.738 0.106 0.000 0.898 129 Q HN 0.389 nan 8.270 nan 0.000 0.424 130 F N 1.160 121.071 119.950 -0.064 0.000 2.075 130 F HA -0.207 4.331 4.527 0.019 0.000 0.297 130 F C 2.252 178.057 175.800 0.009 0.000 1.113 130 F CA 1.116 59.077 58.000 -0.066 0.000 1.218 130 F CB -0.486 38.526 39.000 0.020 0.000 0.984 130 F HN -0.184 nan 8.300 nan 0.000 0.472 131 V N 0.577 120.481 119.914 -0.016 0.000 2.332 131 V HA -0.275 3.855 4.120 0.016 0.000 0.248 131 V C 2.764 178.872 176.094 0.023 0.000 1.055 131 V CA 1.950 64.237 62.300 -0.022 0.000 1.038 131 V CB -1.784 30.138 31.823 0.165 0.000 0.651 131 V HN 0.572 nan 8.190 nan 0.000 0.450 132 G N -0.204 108.605 108.800 0.015 0.000 2.446 132 G HA2 -0.312 3.657 3.960 0.016 0.000 0.217 132 G HA3 -0.312 3.657 3.960 0.016 0.000 0.217 132 G C 1.408 176.299 174.900 -0.015 0.000 1.168 132 G CA 1.227 46.337 45.100 0.017 0.000 0.771 132 G HN 0.612 nan 8.290 nan 0.000 0.551 133 N N -0.194 118.434 118.700 -0.120 0.000 2.166 133 N HA 0.024 4.774 4.740 0.016 0.000 0.186 133 N C 2.200 177.573 175.510 -0.228 0.000 1.019 133 N CA 0.301 53.258 53.050 -0.155 0.000 0.856 133 N CB -0.108 38.262 38.487 -0.195 0.000 0.993 133 N HN 0.211 nan 8.380 nan 0.000 0.426 134 L N -0.066 120.911 121.223 -0.411 0.000 1.989 134 L HA -0.203 4.146 4.340 0.016 0.000 0.211 134 L C 1.876 178.537 176.870 -0.349 0.000 1.071 134 L CA 1.430 55.935 54.840 -0.558 0.000 0.749 134 L CB -0.407 41.289 42.059 -0.605 0.000 0.890 134 L HN 0.183 nan 8.230 nan 0.000 0.431 135 F N 0.499 120.339 119.950 -0.183 0.000 2.091 135 F HA -0.332 4.200 4.527 0.009 0.000 0.299 135 F C 2.697 178.487 175.800 -0.016 0.000 1.103 135 F CA 2.149 60.130 58.000 -0.032 0.000 1.228 135 F CB -0.276 38.717 39.000 -0.013 0.000 0.984 135 F HN 0.193 nan 8.300 nan 0.000 0.477 136 E N -0.921 119.373 120.200 0.156 0.000 2.085 136 E HA -0.324 4.035 4.350 0.016 0.000 0.194 136 E C 2.221 178.852 176.600 0.052 0.000 0.994 136 E CA 1.585 58.037 56.400 0.087 0.000 0.801 136 E CB -0.476 29.248 29.700 0.041 0.000 0.743 136 E HN 0.580 nan 8.360 nan 0.000 0.453 137 Y N -0.096 120.115 120.300 -0.149 0.000 2.145 137 Y HA -0.208 4.353 4.550 0.019 0.000 0.286 137 Y C 1.822 177.667 175.900 -0.091 0.000 1.145 137 Y CA 2.000 59.989 58.100 -0.184 0.000 1.148 137 Y CB -0.404 37.844 38.460 -0.353 0.000 0.981 137 Y HN 0.052 nan 8.280 nan 0.000 0.507 138 F N -0.716 119.287 119.950 0.088 0.000 2.146 138 F HA -0.214 4.324 4.527 0.019 0.000 0.298 138 F C 2.427 178.177 175.800 -0.084 0.000 1.096 138 F CA 0.677 58.655 58.000 -0.036 0.000 1.275 138 F CB -0.306 38.643 39.000 -0.086 0.000 1.008 138 F HN 0.084 nan 8.300 nan 0.000 0.480 139 L N 0.143 121.457 121.223 0.151 0.000 2.046 139 L HA -0.246 4.103 4.340 0.016 0.000 0.208 139 L C 2.735 179.626 176.870 0.035 0.000 1.077 139 L CA 1.234 56.135 54.840 0.102 0.000 0.747 139 L CB -0.436 41.706 42.059 0.138 0.000 0.896 139 L HN 0.234 nan 8.230 nan 0.000 0.432 140 Q N 0.874 120.667 119.800 -0.011 0.000 1.993 140 Q HA -0.275 4.074 4.340 0.016 0.000 0.202 140 Q C 2.240 178.189 176.000 -0.084 0.000 0.984 140 Q CA 2.421 58.189 55.803 -0.057 0.000 0.837 140 Q CB -0.207 28.471 28.738 -0.101 0.000 0.902 140 Q HN 0.629 nan 8.270 nan 0.000 0.423 141 R N -0.528 119.882 120.500 -0.151 0.000 2.103 141 R HA -0.118 4.232 4.340 0.016 0.000 0.242 141 R C 2.166 178.434 176.300 -0.052 0.000 1.142 141 R CA 2.067 58.090 56.100 -0.128 0.000 0.960 141 R CB -1.041 29.166 30.300 -0.155 0.000 0.858 141 R HN 0.096 nan 8.270 nan 0.000 0.439 142 T N 1.585 116.124 114.554 -0.024 0.000 2.569 142 T HA -0.104 4.255 4.350 0.016 0.000 0.263 142 T C 1.524 176.220 174.700 -0.007 0.000 1.074 142 T CA 1.617 63.712 62.100 -0.010 0.000 1.176 142 T CB -0.488 68.383 68.868 0.005 0.000 0.863 142 T HN 0.346 nan 8.240 nan 0.000 0.410 143 N N 1.734 120.434 118.700 -0.000 0.000 2.417 143 N HA -0.055 4.694 4.740 0.016 0.000 0.187 143 N C 1.700 177.206 175.510 -0.007 0.000 1.027 143 N CA 0.904 53.956 53.050 0.003 0.000 0.891 143 N CB -0.473 38.020 38.487 0.010 0.000 0.956 143 N HN 0.452 nan 8.380 nan 0.000 0.442 144 A N 1.140 123.948 122.820 -0.019 0.000 2.259 144 A HA -0.130 4.200 4.320 0.016 0.000 0.212 144 A C 1.822 179.398 177.584 -0.013 0.000 1.178 144 A CA 1.211 53.235 52.037 -0.022 0.000 0.734 144 A CB -0.320 18.657 19.000 -0.039 0.000 0.774 144 A HN 0.520 nan 8.150 nan 0.000 0.481 145 N N -1.065 117.630 118.700 -0.008 0.000 2.382 145 N HA 0.128 4.878 4.740 0.016 0.000 0.200 145 N C 0.724 176.234 175.510 -0.000 0.000 1.122 145 N CA 0.758 53.806 53.050 -0.004 0.000 0.870 145 N CB -0.793 37.691 38.487 -0.005 0.000 1.176 145 N HN 0.368 nan 8.380 nan 0.000 0.474 146 L N 1.251 122.475 121.223 0.002 0.000 2.473 146 L HA 0.539 4.888 4.340 0.016 0.000 0.280 146 L C -1.350 175.523 176.870 0.005 0.000 1.266 146 L CA 0.029 54.873 54.840 0.006 0.000 0.824 146 L CB -1.688 40.377 42.059 0.011 0.000 1.091 146 L HN 0.301 nan 8.230 nan 0.000 0.534 147 P HA 0.546 nan 4.420 nan 0.000 0.206 147 P C 0.404 177.708 177.300 0.007 0.000 1.867 147 P CA 1.266 64.369 63.100 0.006 0.000 0.991 147 P CB -0.656 31.047 31.700 0.005 0.000 1.822 148 E N -1.128 119.076 120.200 0.007 0.000 3.540 148 E HA -0.201 4.158 4.350 0.016 0.000 0.294 148 E C 0.826 177.433 176.600 0.011 0.000 0.793 148 E CA 1.664 58.069 56.400 0.009 0.000 0.971 148 E CB -2.200 27.504 29.700 0.007 0.000 1.493 148 E HN 1.212 nan 8.360 nan 0.000 0.464 149 G N -3.936 104.871 108.800 0.011 0.000 2.620 149 G HA2 0.759 4.728 3.960 0.016 0.000 0.301 149 G HA3 0.759 4.728 3.960 0.016 0.000 0.301 149 G C 0.707 175.616 174.900 0.015 0.000 1.347 149 G CA 1.558 46.666 45.100 0.013 0.000 0.971 149 G HN 1.718 nan 8.290 nan 0.000 0.488 150 E N -2.362 117.849 120.200 0.018 0.000 3.413 150 E HA -0.004 4.356 4.350 0.016 0.000 0.300 150 E C 0.687 177.302 176.600 0.025 0.000 0.891 150 E CA 2.217 58.629 56.400 0.021 0.000 1.050 150 E CB -2.572 27.137 29.700 0.015 0.000 1.534 150 E HN 2.091 nan 8.360 nan 0.000 0.436 151 K N -0.005 120.411 120.400 0.027 0.000 2.316 151 K HA 0.755 5.085 4.320 0.016 0.000 0.289 151 K C 0.657 177.282 176.600 0.042 0.000 1.070 151 K CA 0.696 57.000 56.287 0.029 0.000 0.928 151 K CB 0.064 32.579 32.500 0.024 0.000 1.039 151 K HN 1.730 nan 8.250 nan 0.000 0.480 152 K N 1.789 122.216 120.400 0.045 0.000 2.494 152 K HA 0.234 4.563 4.320 0.016 0.000 0.273 152 K C 0.122 176.763 176.600 0.069 0.000 0.970 152 K CA 0.597 56.920 56.287 0.061 0.000 0.963 152 K CB 0.028 32.563 32.500 0.059 0.000 0.913 152 K HN 0.836 nan 8.250 nan 0.000 0.502 153 Q N 0.347 120.198 119.800 0.084 0.000 2.284 153 Q HA 0.425 4.775 4.340 0.016 0.000 0.269 153 Q C -1.066 174.984 176.000 0.084 0.000 1.026 153 Q CA -0.970 54.883 55.803 0.084 0.000 0.831 153 Q CB 1.864 30.655 28.738 0.088 0.000 1.322 153 Q HN 0.597 nan 8.270 nan 0.000 0.419 154 I N 1.559 122.176 120.570 0.078 0.000 2.676 154 I HA 0.432 4.611 4.170 0.016 0.000 0.309 154 I C 0.571 176.707 176.117 0.032 0.000 0.990 154 I CA -0.427 60.910 61.300 0.062 0.000 1.168 154 I CB 1.598 39.650 38.000 0.086 0.000 1.343 154 I HN 0.698 nan 8.210 nan 0.000 0.482 155 T N 1.038 115.601 114.554 0.015 0.000 3.089 155 T HA 0.496 4.856 4.350 0.016 0.000 0.340 155 T C -0.576 174.147 174.700 0.038 0.000 1.008 155 T CA -0.597 61.534 62.100 0.052 0.000 1.096 155 T CB 0.214 69.114 68.868 0.054 0.000 1.024 155 T HN 0.164 nan 8.240 nan 0.000 0.477 156 V N 3.576 123.487 119.914 -0.005 0.000 2.655 156 V HA 0.488 4.617 4.120 0.016 0.000 0.300 156 V C 0.306 176.402 176.094 0.002 0.000 1.044 156 V CA -0.210 62.074 62.300 -0.027 0.000 1.095 156 V CB 1.016 32.775 31.823 -0.106 0.000 0.952 156 V HN 0.807 nan 8.190 nan 0.000 0.485 157 V N 3.160 123.024 119.914 -0.082 0.000 2.808 157 V HA 0.992 5.121 4.120 0.016 0.000 0.308 157 V C 0.263 176.158 176.094 -0.332 0.000 1.099 157 V CA 0.119 62.303 62.300 -0.193 0.000 0.920 157 V CB 1.817 33.428 31.823 -0.352 0.000 1.014 157 V HN 1.183 nan 8.190 nan 0.000 0.425 158 G N 1.940 110.618 108.800 -0.204 0.000 2.506 158 G HA2 0.788 4.757 3.960 0.016 0.000 0.292 158 G HA3 0.788 4.757 3.960 0.016 0.000 0.292 158 G C -1.517 173.365 174.900 -0.030 0.000 1.425 158 G CA 0.015 45.026 45.100 -0.147 0.000 0.788 158 G HN 1.150 nan 8.290 nan 0.000 0.490 159 A N -0.356 122.489 122.820 0.041 0.000 2.340 159 A HA 0.924 5.254 4.320 0.016 0.000 0.331 159 A C -0.161 177.639 177.584 0.359 0.000 1.140 159 A CA -0.503 51.633 52.037 0.165 0.000 0.801 159 A CB 1.715 20.752 19.000 0.062 0.000 1.234 159 A HN 0.935 nan 8.150 nan 0.000 0.469 160 T N 1.105 115.911 114.554 0.421 0.000 2.824 160 T HA 0.411 4.771 4.350 0.016 0.000 0.282 160 T C 1.039 175.728 174.700 -0.018 0.000 0.993 160 T CA 0.185 62.431 62.100 0.243 0.000 0.967 160 T CB 1.520 70.439 68.868 0.084 0.000 0.960 160 T HN 0.883 nan 8.240 nan 0.000 0.441 161 S N 1.141 116.443 115.700 -0.662 0.000 2.575 161 S HA 0.450 4.930 4.470 0.016 0.000 0.215 161 S C 1.302 175.638 174.600 -0.440 0.000 0.966 161 S CA 0.436 57.927 58.200 -1.182 0.000 0.911 161 S CB 0.241 62.427 63.200 -1.690 0.000 0.780 161 S HN 1.016 nan 8.310 nan 0.000 0.514 162 G N 2.249 110.896 108.800 -0.255 0.000 2.953 162 G HA2 0.010 3.980 3.960 0.016 0.000 0.109 162 G HA3 0.010 3.980 3.960 0.016 0.000 0.109 162 G C 0.269 175.085 174.900 -0.140 0.000 1.058 162 G CA 0.392 45.392 45.100 -0.168 0.000 1.189 162 G HN 0.417 nan 8.290 nan 0.000 0.428 163 D N 1.035 121.386 120.400 -0.081 0.000 2.338 163 D HA -0.016 4.633 4.640 0.016 0.000 0.224 163 D C 2.430 178.700 176.300 -0.050 0.000 0.967 163 D CA 2.561 56.514 54.000 -0.079 0.000 0.896 163 D CB -1.094 39.681 40.800 -0.042 0.000 1.028 163 D HN 0.593 nan 8.370 nan 0.000 0.493 164 T N -0.109 114.434 114.554 -0.019 0.000 2.656 164 T HA -0.286 4.074 4.350 0.016 0.000 0.262 164 T C 2.267 176.966 174.700 -0.001 0.000 1.070 164 T CA 2.793 64.893 62.100 -0.001 0.000 1.160 164 T CB -1.744 67.147 68.868 0.037 0.000 0.855 164 T HN 0.271 nan 8.240 nan 0.000 0.456 165 G N 0.770 109.572 108.800 0.004 0.000 2.442 165 G HA2 -0.154 3.816 3.960 0.016 0.000 0.219 165 G HA3 -0.154 3.816 3.960 0.016 0.000 0.219 165 G C 1.906 176.814 174.900 0.013 0.000 1.141 165 G CA 1.169 46.278 45.100 0.015 0.000 0.763 165 G HN 0.627 nan 8.290 nan 0.000 0.554 166 S N 1.308 117.002 115.700 -0.010 0.000 2.365 166 S HA -0.155 4.324 4.470 0.016 0.000 0.225 166 S C 2.806 177.437 174.600 0.051 0.000 1.039 166 S CA 1.439 59.649 58.200 0.017 0.000 1.033 166 S CB -0.558 62.588 63.200 -0.089 0.000 0.887 166 S HN 0.636 nan 8.310 nan 0.000 0.447 167 A N 1.654 124.464 122.820 -0.017 0.000 1.883 167 A HA 0.012 4.342 4.320 0.016 0.000 0.217 167 A C 2.395 180.005 177.584 0.044 0.000 1.186 167 A CA 1.945 53.974 52.037 -0.013 0.000 0.624 167 A CB -1.196 17.772 19.000 -0.053 0.000 0.822 167 A HN 0.556 nan 8.150 nan 0.000 0.444 168 A N -0.162 122.677 122.820 0.032 0.000 1.898 168 A HA -0.054 4.276 4.320 0.016 0.000 0.216 168 A C 2.131 179.726 177.584 0.018 0.000 1.181 168 A CA 1.460 53.508 52.037 0.018 0.000 0.620 168 A CB -0.608 18.394 19.000 0.003 0.000 0.819 168 A HN 0.505 nan 8.150 nan 0.000 0.442 169 I N -1.946 118.652 120.570 0.047 0.000 2.163 169 I HA -0.286 3.894 4.170 0.016 0.000 0.243 169 I C 2.258 178.375 176.117 0.000 0.000 1.085 169 I CA 1.522 62.828 61.300 0.011 0.000 1.347 169 I CB -0.452 37.568 38.000 0.033 0.000 1.044 169 I HN 0.369 nan 8.210 nan 0.000 0.408 170 Y N 0.728 120.990 120.300 -0.063 0.000 2.439 170 Y HA -0.028 4.532 4.550 0.016 0.000 0.292 170 Y C 2.459 178.329 175.900 -0.050 0.000 1.130 170 Y CA 1.019 59.084 58.100 -0.058 0.000 1.254 170 Y CB -0.746 37.679 38.460 -0.059 0.000 1.000 170 Y HN 0.095 nan 8.280 nan 0.000 0.554 171 G N -1.301 107.554 108.800 0.091 0.000 2.683 171 G HA2 -0.007 3.963 3.960 0.016 0.000 0.213 171 G HA3 -0.007 3.963 3.960 0.016 0.000 0.213 171 G C 1.309 176.199 174.900 -0.016 0.000 1.142 171 G CA 0.323 45.446 45.100 0.038 0.000 0.793 171 G HN 0.379 nan 8.290 nan 0.000 0.534 172 L N 0.097 121.292 121.223 -0.048 0.000 2.701 172 L HA 0.254 4.604 4.340 0.016 0.000 0.238 172 L C 1.281 178.090 176.870 -0.103 0.000 1.106 172 L CA -0.461 54.328 54.840 -0.084 0.000 0.898 172 L CB 0.216 42.204 42.059 -0.118 0.000 1.188 172 L HN 0.161 nan 8.230 nan 0.000 0.508 173 R N 1.068 121.492 120.500 -0.126 0.000 2.502 173 R HA 0.160 4.510 4.340 0.016 0.000 0.292 173 R C 0.865 177.092 176.300 -0.121 0.000 0.998 173 R CA 0.789 56.791 56.100 -0.164 0.000 1.056 173 R CB -0.184 29.960 30.300 -0.259 0.000 0.939 173 R HN 0.191 nan 8.270 nan 0.000 0.411 174 G N 1.997 110.732 108.800 -0.108 0.000 2.155 174 G HA2 -0.268 3.701 3.960 0.016 0.000 0.257 174 G HA3 -0.268 3.701 3.960 0.016 0.000 0.257 174 G C -0.279 174.589 174.900 -0.053 0.000 0.983 174 G CA 0.200 45.254 45.100 -0.077 0.000 0.676 174 G HN 0.594 nan 8.290 nan 0.000 0.528 175 K N 0.989 121.358 120.400 -0.052 0.000 2.276 175 K HA 0.314 4.644 4.320 0.016 0.000 0.283 175 K C 0.864 177.453 176.600 -0.018 0.000 1.044 175 K CA -0.527 55.742 56.287 -0.029 0.000 0.944 175 K CB 0.894 33.379 32.500 -0.025 0.000 1.012 175 K HN 0.125 nan 8.250 nan 0.000 0.472 176 K N 2.164 122.562 120.400 -0.004 0.000 2.561 176 K HA -0.115 4.215 4.320 0.016 0.000 0.280 176 K C -0.076 176.535 176.600 0.017 0.000 0.975 176 K CA 0.597 56.887 56.287 0.004 0.000 1.024 176 K CB 0.074 32.578 32.500 0.007 0.000 0.883 176 K HN 0.619 nan 8.250 nan 0.000 0.496 177 D N -0.016 120.395 120.400 0.019 0.000 2.702 177 D HA -0.186 4.464 4.640 0.016 0.000 0.233 177 D C -0.512 175.810 176.300 0.038 0.000 1.164 177 D CA 0.732 54.753 54.000 0.034 0.000 0.638 177 D CB -0.914 39.912 40.800 0.043 0.000 1.041 177 D HN 0.119 nan 8.370 nan 0.000 0.422 178 V N -0.464 119.458 119.914 0.014 0.000 3.049 178 V HA 0.700 4.830 4.120 0.016 0.000 0.309 178 V C -0.004 176.069 176.094 -0.035 0.000 1.148 178 V CA -0.566 61.729 62.300 -0.007 0.000 0.990 178 V CB 2.559 34.361 31.823 -0.033 0.000 1.039 178 V HN 0.290 nan 8.190 nan 0.000 0.430 179 S N 1.101 116.772 115.700 -0.048 0.000 2.536 179 S HA 0.846 5.325 4.470 0.016 0.000 0.271 179 S C -1.448 173.040 174.600 -0.187 0.000 1.134 179 S CA -0.724 57.404 58.200 -0.121 0.000 0.897 179 S CB 1.880 65.087 63.200 0.012 0.000 1.094 179 S HN 0.629 nan 8.310 nan 0.000 0.473 180 V N 2.680 122.357 119.914 -0.395 0.000 2.444 180 V HA 0.584 4.713 4.120 0.016 0.000 0.294 180 V C -1.490 174.266 176.094 -0.565 0.000 1.022 180 V CA -0.480 61.622 62.300 -0.330 0.000 0.850 180 V CB 0.735 32.423 31.823 -0.224 0.000 0.992 180 V HN 0.864 nan 8.190 nan 0.000 0.426 181 F N 5.095 124.999 119.950 -0.076 0.000 2.427 181 F HA 0.647 5.181 4.527 0.012 0.000 0.348 181 F C 0.025 175.779 175.800 -0.075 0.000 1.125 181 F CA -0.508 57.450 58.000 -0.069 0.000 0.989 181 F CB 1.556 40.508 39.000 -0.079 0.000 1.165 181 F HN 0.240 nan 8.300 nan 0.000 0.442 182 I N 5.130 125.746 120.570 0.078 0.000 2.410 182 I HA 0.285 4.465 4.170 0.016 0.000 0.286 182 I C -1.068 175.115 176.117 0.110 0.000 1.009 182 I CA -0.901 60.443 61.300 0.074 0.000 1.111 182 I CB 1.512 39.554 38.000 0.070 0.000 1.262 182 I HN 0.272 nan 8.210 nan 0.000 0.443 183 L N 7.873 129.137 121.223 0.069 0.000 2.375 183 L HA 0.387 4.737 4.340 0.016 0.000 0.271 183 L C -0.544 176.427 176.870 0.168 0.000 1.107 183 L CA -0.260 54.597 54.840 0.028 0.000 0.806 183 L CB 0.238 42.282 42.059 -0.025 0.000 1.146 183 L HN 0.435 nan 8.230 nan 0.000 0.447 184 Y N 0.946 121.276 120.300 0.050 0.000 2.519 184 Y HA 0.666 5.225 4.550 0.015 0.000 0.336 184 Y C -3.032 172.917 175.900 0.083 0.000 1.089 184 Y CA -2.947 55.211 58.100 0.097 0.000 1.025 184 Y CB 1.113 39.598 38.460 0.041 0.000 1.318 184 Y HN 0.456 nan 8.280 nan 0.000 0.452 185 P HA 0.067 nan 4.420 nan 0.000 0.271 185 P C -0.366 177.084 177.300 0.251 0.000 1.226 185 P CA 0.294 63.520 63.100 0.209 0.000 0.765 185 P CB 1.146 32.995 31.700 0.249 0.000 0.835 186 T N 2.157 116.797 114.554 0.143 0.000 2.926 186 T HA 0.313 4.673 4.350 0.016 0.000 0.307 186 T C 1.602 176.419 174.700 0.195 0.000 1.059 186 T CA 0.969 63.191 62.100 0.203 0.000 1.122 186 T CB 0.016 69.013 68.868 0.215 0.000 0.972 186 T HN 0.761 nan 8.240 nan 0.000 0.545 187 G N 2.004 110.924 108.800 0.200 0.000 2.238 187 G HA2 -0.326 3.643 3.960 0.016 0.000 0.270 187 G HA3 -0.326 3.643 3.960 0.016 0.000 0.270 187 G C 1.242 176.200 174.900 0.097 0.000 0.977 187 G CA 0.287 45.465 45.100 0.130 0.000 0.639 187 G HN 0.623 nan 8.290 nan 0.000 0.544 188 R N -0.514 120.058 120.500 0.120 0.000 2.280 188 R HA 0.294 4.643 4.340 0.016 0.000 0.195 188 R C 0.810 177.132 176.300 0.037 0.000 0.935 188 R CA 0.190 56.341 56.100 0.086 0.000 1.033 188 R CB 0.321 30.695 30.300 0.122 0.000 0.964 188 R HN 0.411 nan 8.270 nan 0.000 0.489 189 I N 2.520 123.107 120.570 0.028 0.000 2.321 189 I HA 0.070 4.250 4.170 0.016 0.000 0.291 189 I C 0.919 176.982 176.117 -0.090 0.000 0.998 189 I CA -0.868 60.383 61.300 -0.082 0.000 1.227 189 I CB 1.271 39.129 38.000 -0.236 0.000 1.368 189 I HN 0.002 nan 8.210 nan 0.000 0.466 190 S N 7.614 123.253 115.700 -0.101 0.000 2.560 190 S HA 0.132 4.611 4.470 0.016 0.000 0.276 190 S C -1.701 172.828 174.600 -0.119 0.000 1.350 190 S CA -0.589 57.552 58.200 -0.099 0.000 1.024 190 S CB 0.387 63.516 63.200 -0.117 0.000 0.864 190 S HN 0.437 nan 8.310 nan 0.000 0.536 191 P HA -0.137 nan 4.420 nan 0.000 0.214 191 P C 1.472 178.702 177.300 -0.116 0.000 1.169 191 P CA 1.384 64.431 63.100 -0.088 0.000 0.908 191 P CB -0.092 31.569 31.700 -0.066 0.000 0.791 192 I N -1.094 119.395 120.570 -0.134 0.000 2.423 192 I HA -0.276 3.903 4.170 0.016 0.000 0.254 192 I C 2.332 178.337 176.117 -0.186 0.000 1.151 192 I CA 1.509 62.714 61.300 -0.158 0.000 1.421 192 I CB -0.613 37.280 38.000 -0.178 0.000 1.079 192 I HN 0.078 nan 8.210 nan 0.000 0.431 193 Q N 0.179 119.854 119.800 -0.208 0.000 2.137 193 Q HA -0.197 4.152 4.340 0.016 0.000 0.198 193 Q C 2.107 177.972 176.000 -0.224 0.000 0.960 193 Q CA 1.084 56.754 55.803 -0.221 0.000 0.847 193 Q CB -0.078 28.520 28.738 -0.234 0.000 0.915 193 Q HN 0.498 nan 8.270 nan 0.000 0.448 194 E N 1.334 121.388 120.200 -0.244 0.000 2.107 194 E HA -0.191 4.169 4.350 0.016 0.000 0.191 194 E C 1.483 177.989 176.600 -0.156 0.000 0.982 194 E CA 0.749 56.981 56.400 -0.281 0.000 0.809 194 E CB 0.220 29.762 29.700 -0.264 0.000 0.756 194 E HN 0.349 nan 8.360 nan 0.000 0.459 195 E N 0.551 120.682 120.200 -0.115 0.000 2.110 195 E HA -0.151 4.208 4.350 0.016 0.000 0.193 195 E C 0.917 177.494 176.600 -0.039 0.000 0.988 195 E CA 0.635 56.993 56.400 -0.070 0.000 0.804 195 E CB 0.025 29.682 29.700 -0.071 0.000 0.745 195 E HN 0.345 nan 8.360 nan 0.000 0.458 199 T N 2.032 116.575 114.554 -0.018 0.000 2.851 199 T HA 0.209 4.569 4.350 0.016 0.000 0.262 199 T C 1.053 175.726 174.700 -0.045 0.000 1.043 199 T CA 0.990 63.080 62.100 -0.017 0.000 1.140 199 T CB -0.164 68.708 68.868 0.007 0.000 0.872 199 T HN 0.508 nan 8.240 nan 0.000 0.446 200 V N 5.414 125.277 119.914 -0.086 0.000 2.625 200 V HA -0.010 4.119 4.120 0.016 0.000 0.305 200 V C -0.826 175.186 176.094 -0.137 0.000 1.055 200 V CA -0.975 61.217 62.300 -0.180 0.000 1.209 200 V CB 1.036 32.629 31.823 -0.384 0.000 0.877 200 V HN 0.250 nan 8.190 nan 0.000 0.489 201 P HA -0.065 nan 4.420 nan 0.000 0.216 201 P C 0.339 177.581 177.300 -0.096 0.000 1.153 201 P CA 0.392 63.440 63.100 -0.086 0.000 0.844 201 P CB -0.093 31.567 31.700 -0.067 0.000 0.787 202 D N 1.295 121.622 120.400 -0.122 0.000 2.836 202 D HA -0.126 4.523 4.640 0.016 0.000 0.220 202 D C 1.222 177.454 176.300 -0.113 0.000 1.094 202 D CA 0.878 54.807 54.000 -0.118 0.000 0.820 202 D CB 0.877 41.587 40.800 -0.150 0.000 1.171 202 D HN 0.355 nan 8.370 nan 0.000 0.507 203 E N 1.560 121.706 120.200 -0.089 0.000 2.107 203 E HA -0.161 4.198 4.350 0.016 0.000 0.191 203 E C 1.520 178.052 176.600 -0.114 0.000 0.982 203 E CA 0.404 56.756 56.400 -0.081 0.000 0.809 203 E CB -0.037 29.635 29.700 -0.048 0.000 0.756 203 E HN 0.465 nan 8.360 nan 0.000 0.459 204 N N 1.232 119.857 118.700 -0.125 0.000 2.666 204 N HA -0.075 4.675 4.740 0.016 0.000 0.194 204 N C -0.060 175.278 175.510 -0.286 0.000 1.220 204 N CA 0.445 53.396 53.050 -0.165 0.000 0.928 204 N CB 0.011 38.425 38.487 -0.122 0.000 0.997 204 N HN -0.082 nan 8.380 nan 0.000 0.447 205 V N 0.242 119.991 119.914 -0.275 0.000 2.604 205 V HA 0.431 4.561 4.120 0.016 0.000 0.305 205 V C -0.429 175.480 176.094 -0.308 0.000 1.043 205 V CA -0.770 61.334 62.300 -0.327 0.000 0.888 205 V CB 1.891 33.574 31.823 -0.234 0.000 0.995 205 V HN 0.097 nan 8.190 nan 0.000 0.429 206 Q N 2.677 122.256 119.800 -0.369 0.000 2.444 206 Q HA 0.297 4.646 4.340 0.016 0.000 0.239 206 Q C -0.539 175.419 176.000 -0.068 0.000 0.853 206 Q CA -0.312 55.380 55.803 -0.185 0.000 0.856 206 Q CB 2.214 30.880 28.738 -0.120 0.000 1.413 206 Q HN 1.043 nan 8.270 nan 0.000 0.437 207 T N 0.479 115.029 114.554 -0.006 0.000 2.913 207 T HA 0.723 5.083 4.350 0.016 0.000 0.287 207 T C 0.417 175.122 174.700 0.009 0.000 1.008 207 T CA -0.592 61.549 62.100 0.069 0.000 1.067 207 T CB 0.833 69.823 68.868 0.202 0.000 0.996 207 T HN 0.429 nan 8.240 nan 0.000 0.513 208 L N 2.260 123.446 121.223 -0.062 0.000 2.319 208 L HA 0.421 4.770 4.340 0.016 0.000 0.281 208 L C 0.533 177.068 176.870 -0.558 0.000 1.005 208 L CA -0.862 53.858 54.840 -0.200 0.000 0.828 208 L CB 1.968 43.976 42.059 -0.085 0.000 1.227 208 L HN 0.740 nan 8.230 nan 0.000 0.415 209 S N 2.922 118.188 115.700 -0.723 0.000 3.869 209 S HA 0.247 4.726 4.470 0.016 0.000 0.241 209 S C 0.053 174.390 174.600 -0.439 0.000 1.363 209 S CA -0.589 56.996 58.200 -1.024 0.000 0.894 209 S CB -0.280 62.233 63.200 -1.144 0.000 1.519 209 S HN 0.323 nan 8.310 nan 0.000 0.470 210 V N 5.045 124.760 119.914 -0.331 0.000 2.485 210 V HA 0.063 4.193 4.120 0.016 0.000 0.287 210 V C 0.904 176.979 176.094 -0.031 0.000 1.022 210 V CA 0.085 62.315 62.300 -0.117 0.000 1.067 210 V CB 0.629 32.403 31.823 -0.082 0.000 0.967 210 V HN 0.667 nan 8.190 nan 0.000 0.479 211 T N 5.576 120.148 114.554 0.031 0.000 2.776 211 T HA 0.563 4.923 4.350 0.016 0.000 0.292 211 T C 0.663 175.390 174.700 0.045 0.000 0.921 211 T CA 0.634 62.772 62.100 0.065 0.000 1.038 211 T CB 0.305 69.218 68.868 0.076 0.000 0.910 211 T HN 1.165 nan 8.240 nan 0.000 0.536 212 G N 2.556 111.388 108.800 0.054 0.000 2.441 212 G HA2 0.482 4.451 3.960 0.016 0.000 0.225 212 G HA3 0.482 4.451 3.960 0.016 0.000 0.225 212 G C -0.357 174.586 174.900 0.072 0.000 1.200 212 G CA -0.164 44.965 45.100 0.049 0.000 0.947 212 G HN 0.734 nan 8.290 nan 0.000 0.484 213 T N -2.077 112.518 114.554 0.069 0.000 2.922 213 T HA 0.589 4.949 4.350 0.016 0.000 0.281 213 T C 0.936 175.724 174.700 0.146 0.000 1.005 213 T CA 0.171 62.336 62.100 0.107 0.000 0.982 213 T CB 1.688 70.606 68.868 0.084 0.000 1.158 213 T HN 0.839 nan 8.240 nan 0.000 0.566 214 F N 1.150 121.129 119.950 0.048 0.000 2.187 214 F HA 0.123 4.659 4.527 0.015 0.000 0.295 214 F C 2.538 178.365 175.800 0.044 0.000 1.091 214 F CA 2.046 60.078 58.000 0.053 0.000 1.308 214 F CB -1.012 38.024 39.000 0.061 0.000 1.030 214 F HN 0.803 nan 8.300 nan 0.000 0.487 215 D N -0.167 120.171 120.400 -0.102 0.000 2.309 215 D HA -0.189 4.460 4.640 0.016 0.000 0.212 215 D C 1.892 178.100 176.300 -0.155 0.000 0.968 215 D CA 1.171 55.064 54.000 -0.179 0.000 0.882 215 D CB -0.874 39.912 40.800 -0.024 0.000 0.918 215 D HN 0.335 nan 8.370 nan 0.000 0.503 216 N N -0.507 118.135 118.700 -0.097 0.000 2.207 216 N HA -0.083 4.666 4.740 0.016 0.000 0.182 216 N C 1.777 177.227 175.510 -0.101 0.000 1.020 216 N CA 1.077 54.090 53.050 -0.062 0.000 0.858 216 N CB -0.246 38.235 38.487 -0.011 0.000 0.991 216 N HN 0.492 nan 8.380 nan 0.000 0.427 217 C N 0.654 119.866 119.300 -0.145 0.000 2.432 217 C HA 0.038 4.508 4.460 0.016 0.000 0.282 217 C C 2.643 177.506 174.990 -0.212 0.000 1.388 217 C CA 0.147 59.075 59.018 -0.149 0.000 1.777 217 C CB -0.885 26.808 27.740 -0.079 0.000 1.882 217 C HN 0.466 nan 8.230 nan 0.000 0.520 218 Q N 1.260 120.872 119.800 -0.313 0.000 2.119 218 Q HA -0.037 4.313 4.340 0.016 0.000 0.201 218 Q C 2.095 178.027 176.000 -0.114 0.000 0.972 218 Q CA 2.402 58.062 55.803 -0.238 0.000 0.847 218 Q CB -0.338 28.245 28.738 -0.259 0.000 0.903 218 Q HN 0.823 nan 8.270 nan 0.000 0.433 219 D N -0.656 119.685 120.400 -0.098 0.000 2.183 219 D HA 0.010 4.660 4.640 0.016 0.000 0.205 219 D C 1.736 178.007 176.300 -0.047 0.000 0.962 219 D CA 1.146 55.116 54.000 -0.050 0.000 0.849 219 D CB -0.870 39.907 40.800 -0.038 0.000 0.978 219 D HN 0.331 nan 8.370 nan 0.000 0.488 220 I N -0.364 120.168 120.570 -0.064 0.000 3.241 220 I HA 0.541 4.720 4.170 0.016 0.000 0.280 220 I C 2.456 178.522 176.117 -0.084 0.000 1.320 220 I CA 1.881 63.146 61.300 -0.058 0.000 1.413 220 I CB -0.995 36.972 38.000 -0.054 0.000 1.060 220 I HN 0.662 nan 8.210 nan 0.000 0.500 221 V N -1.367 118.484 119.914 -0.106 0.000 3.431 221 V HA 0.324 4.453 4.120 0.016 0.000 0.255 221 V C 2.386 178.395 176.094 -0.142 0.000 1.403 221 V CA 1.326 63.519 62.300 -0.178 0.000 1.101 221 V CB -0.570 31.120 31.823 -0.221 0.000 0.891 221 V HN 0.499 nan 8.190 nan 0.000 0.446 222 K N 0.703 121.088 120.400 -0.026 0.000 2.148 222 K HA 0.278 4.608 4.320 0.016 0.000 0.204 222 K C 2.298 178.958 176.600 0.100 0.000 1.050 222 K CA 2.025 58.376 56.287 0.106 0.000 0.942 222 K CB -0.984 31.559 32.500 0.073 0.000 0.724 222 K HN 1.243 nan 8.250 nan 0.000 0.446 223 A N 1.204 124.042 122.820 0.029 0.000 1.858 223 A HA 0.158 4.487 4.320 0.016 0.000 0.216 223 A C 2.759 180.358 177.584 0.025 0.000 1.190 223 A CA 2.693 54.748 52.037 0.030 0.000 0.617 223 A CB -1.031 17.976 19.000 0.013 0.000 0.827 223 A HN 1.128 nan 8.150 nan 0.000 0.443 224 I N -1.888 118.653 120.570 -0.049 0.000 2.335 224 I HA -0.113 4.066 4.170 0.016 0.000 0.251 224 I C 2.558 178.607 176.117 -0.112 0.000 1.129 224 I CA 2.052 63.250 61.300 -0.169 0.000 1.402 224 I CB -1.524 36.282 38.000 -0.324 0.000 1.069 224 I HN 0.522 nan 8.210 nan 0.000 0.424 225 F N 0.995 120.852 119.950 -0.154 0.000 2.098 225 F HA 0.001 4.536 4.527 0.014 0.000 0.294 225 F C 2.696 178.457 175.800 -0.066 0.000 1.107 225 F CA 0.970 58.899 58.000 -0.117 0.000 1.234 225 F CB -0.486 38.469 39.000 -0.076 0.000 1.002 225 F HN 0.320 nan 8.300 nan 0.000 0.472 226 G N 0.137 109.034 108.800 0.161 0.000 2.532 226 G HA2 -0.082 3.887 3.960 0.016 0.000 0.222 226 G HA3 -0.082 3.887 3.960 0.016 0.000 0.222 226 G C 0.306 175.249 174.900 0.073 0.000 1.102 226 G CA 1.368 46.513 45.100 0.073 0.000 0.742 226 G HN 0.670 nan 8.290 nan 0.000 0.577 227 D N -1.760 118.697 120.400 0.095 0.000 5.308 227 D HA 0.153 4.803 4.640 0.016 0.000 0.305 227 D C 0.524 176.912 176.300 0.148 0.000 2.365 227 D CA 1.735 55.814 54.000 0.131 0.000 1.346 227 D CB -1.146 39.731 40.800 0.129 0.000 1.074 227 D HN 1.197 nan 8.370 nan 0.000 1.238 228 K N -2.894 117.618 120.400 0.186 0.000 1.702 228 K HA 0.434 4.763 4.320 0.016 0.000 0.276 228 K C 0.652 177.332 176.600 0.134 0.000 0.624 228 K CA 0.037 56.409 56.287 0.141 0.000 0.378 228 K CB -0.165 32.425 32.500 0.151 0.000 2.180 228 K HN 0.359 nan 8.250 nan 0.000 0.753 229 E N 0.405 120.663 120.200 0.096 0.000 2.512 229 E HA 0.173 4.532 4.350 0.016 0.000 0.195 229 E C -0.608 176.031 176.600 0.065 0.000 1.083 229 E CA 0.176 56.600 56.400 0.041 0.000 0.873 229 E CB -0.193 29.490 29.700 -0.028 0.000 0.897 229 E HN 0.213 nan 8.360 nan 0.000 0.514 230 F N 2.400 122.385 119.950 0.058 0.000 2.640 230 F HA 0.144 4.676 4.527 0.008 0.000 0.354 230 F C 0.347 176.219 175.800 0.121 0.000 1.213 230 F CA -1.367 56.696 58.000 0.106 0.000 1.314 230 F CB -1.094 37.962 39.000 0.094 0.000 1.679 230 F HN -0.027 nan 8.300 nan 0.000 0.622 235 N N 2.325 121.120 118.700 0.159 0.000 1.874 235 N HA -0.124 4.625 4.740 0.016 0.000 0.333 235 N C -0.415 175.114 175.510 0.033 0.000 1.214 235 N CA 0.794 53.900 53.050 0.093 0.000 0.856 235 N CB 0.167 38.711 38.487 0.095 0.000 1.109 235 N HN 0.378 nan 8.380 nan 0.000 0.525 236 V N 1.681 121.627 119.914 0.053 0.000 2.333 236 V HA 0.386 4.516 4.120 0.016 0.000 0.274 236 V C 1.425 177.589 176.094 0.117 0.000 1.028 236 V CA -0.813 61.512 62.300 0.041 0.000 0.851 236 V CB 1.292 33.140 31.823 0.042 0.000 1.000 236 V HN 0.635 nan 8.190 nan 0.000 0.456 237 G N 3.501 112.358 108.800 0.095 0.000 2.653 237 G HA2 0.601 4.570 3.960 0.016 0.000 0.265 237 G HA3 0.601 4.570 3.960 0.016 0.000 0.265 237 G C -0.248 174.806 174.900 0.257 0.000 1.237 237 G CA 0.186 45.345 45.100 0.099 0.000 0.946 237 G HN 1.140 nan 8.290 nan 0.000 0.522 238 A N -1.105 121.842 122.820 0.213 0.000 2.449 238 A HA 0.585 4.915 4.320 0.016 0.000 0.302 238 A C -0.764 176.962 177.584 0.235 0.000 1.048 238 A CA -0.496 51.800 52.037 0.431 0.000 0.708 238 A CB 2.053 21.141 19.000 0.148 0.000 1.274 238 A HN 0.941 nan 8.150 nan 0.000 0.410 239 V N 3.367 123.446 119.914 0.275 0.000 2.299 239 V HA 0.213 4.342 4.120 0.016 0.000 0.255 239 V C 0.212 176.405 176.094 0.165 0.000 1.100 239 V CA -0.014 62.373 62.300 0.145 0.000 0.938 239 V CB -0.623 31.258 31.823 0.097 0.000 1.139 239 V HN 0.895 nan 8.190 nan 0.000 0.490 240 N N 1.619 120.400 118.700 0.135 0.000 2.457 240 N HA 0.470 5.219 4.740 0.016 0.000 0.290 240 N C 0.779 176.364 175.510 0.125 0.000 1.232 240 N CA -0.078 53.051 53.050 0.131 0.000 0.852 240 N CB 1.952 40.510 38.487 0.119 0.000 1.313 240 N HN 0.534 nan 8.380 nan 0.000 0.522 241 S N -0.542 115.237 115.700 0.131 0.000 2.603 241 S HA 0.089 4.568 4.470 0.016 0.000 0.232 241 S C 0.684 175.378 174.600 0.156 0.000 1.016 241 S CA -0.309 57.976 58.200 0.141 0.000 0.976 241 S CB -0.277 63.016 63.200 0.155 0.000 0.921 241 S HN 0.544 nan 8.310 nan 0.000 0.516 242 I N -0.293 120.361 120.570 0.141 0.000 3.914 242 I HA 0.415 4.595 4.170 0.016 0.000 0.333 242 I C 0.068 176.281 176.117 0.160 0.000 1.449 242 I CA -0.972 60.415 61.300 0.144 0.000 1.135 242 I CB -0.732 37.324 38.000 0.094 0.000 1.073 242 I HN 0.094 nan 8.210 nan 0.000 0.401 243 N N 1.491 120.293 118.700 0.171 0.000 2.508 243 N HA -0.120 4.630 4.740 0.016 0.000 0.264 243 N C 0.692 176.345 175.510 0.238 0.000 1.216 243 N CA -0.150 53.022 53.050 0.204 0.000 0.943 243 N CB 0.778 39.383 38.487 0.197 0.000 1.113 243 N HN 0.601 nan 8.380 nan 0.000 0.447 244 W N 3.884 125.244 121.300 0.100 0.000 2.388 244 W HA -0.149 4.518 4.660 0.012 0.000 0.294 244 W C 1.431 178.019 176.519 0.116 0.000 1.212 244 W CA 1.240 58.637 57.345 0.087 0.000 1.271 244 W CB -0.126 29.353 29.460 0.032 0.000 1.126 244 W HN 0.705 nan 8.180 nan 0.000 0.535 245 A N 1.383 124.211 122.820 0.013 0.000 1.986 245 A HA -0.236 4.093 4.320 0.016 0.000 0.220 245 A C 2.034 179.612 177.584 -0.010 0.000 1.171 245 A CA 1.746 53.820 52.037 0.063 0.000 0.640 245 A CB -0.855 18.282 19.000 0.228 0.000 0.811 245 A HN 0.375 nan 8.150 nan 0.000 0.451 246 R N -0.588 119.916 120.500 0.006 0.000 2.070 246 R HA -0.110 4.240 4.340 0.016 0.000 0.232 246 R C 2.054 178.294 176.300 -0.100 0.000 1.138 246 R CA 1.611 57.732 56.100 0.034 0.000 0.936 246 R CB -0.486 29.870 30.300 0.094 0.000 0.839 246 R HN 0.488 nan 8.270 nan 0.000 0.429 247 I N 1.108 121.525 120.570 -0.255 0.000 2.118 247 I HA -0.288 3.892 4.170 0.016 0.000 0.241 247 I C 2.490 178.230 176.117 -0.628 0.000 1.070 247 I CA 1.160 62.223 61.300 -0.395 0.000 1.327 247 I CB -1.250 36.416 38.000 -0.557 0.000 1.034 247 I HN 0.191 nan 8.210 nan 0.000 0.405 248 L N 1.473 122.086 121.223 -1.017 0.000 2.013 248 L HA -0.192 4.158 4.340 0.016 0.000 0.212 248 L C 2.619 179.174 176.870 -0.525 0.000 1.073 248 L CA 2.355 56.656 54.840 -0.899 0.000 0.753 248 L CB -0.971 40.553 42.059 -0.892 0.000 0.890 248 L HN 0.242 nan 8.230 nan 0.000 0.432 249 A N -1.378 121.233 122.820 -0.349 0.000 1.902 249 A HA -0.155 4.175 4.320 0.016 0.000 0.217 249 A C 1.509 179.008 177.584 -0.143 0.000 1.181 249 A CA 0.909 52.802 52.037 -0.240 0.000 0.623 249 A CB -0.513 18.503 19.000 0.027 0.000 0.818 249 A HN 0.633 nan 8.150 nan 0.000 0.443 253 Y N 1.039 121.337 120.300 -0.002 0.000 2.497 253 Y HA 0.264 4.823 4.550 0.015 0.000 0.292 253 Y C 1.891 177.815 175.900 0.040 0.000 1.137 253 Y CA 0.278 58.461 58.100 0.138 0.000 1.285 253 Y CB -0.956 37.609 38.460 0.175 0.000 0.991 253 Y HN 0.317 nan 8.280 nan 0.000 0.556 254 Y N -0.604 119.633 120.300 -0.105 0.000 2.163 254 Y HA -0.106 4.453 4.550 0.015 0.000 0.288 254 Y C 2.013 177.877 175.900 -0.061 0.000 1.136 254 Y CA 1.652 59.590 58.100 -0.271 0.000 1.147 254 Y CB -0.774 37.256 38.460 -0.717 0.000 0.987 254 Y HN 0.105 nan 8.280 nan 0.000 0.509 255 F N -1.855 118.127 119.950 0.053 0.000 2.075 255 F HA -0.268 4.268 4.527 0.016 0.000 0.297 255 F C 2.346 178.137 175.800 -0.015 0.000 1.113 255 F CA 1.687 59.640 58.000 -0.078 0.000 1.218 255 F CB -1.193 37.827 39.000 0.032 0.000 0.984 255 F HN 0.015 nan 8.300 nan 0.000 0.472 256 Y N 1.362 121.824 120.300 0.269 0.000 2.069 256 Y HA -0.375 4.185 4.550 0.016 0.000 0.278 256 Y C 2.816 178.877 175.900 0.268 0.000 1.175 256 Y CA 1.975 60.241 58.100 0.277 0.000 1.134 256 Y CB -0.955 37.637 38.460 0.220 0.000 0.965 256 Y HN 0.114 nan 8.280 nan 0.000 0.498 257 S N -0.412 115.395 115.700 0.178 0.000 2.383 257 S HA -0.238 4.241 4.470 0.016 0.000 0.227 257 S C 2.034 176.668 174.600 0.056 0.000 1.026 257 S CA 0.921 59.168 58.200 0.079 0.000 0.981 257 S CB -1.568 61.792 63.200 0.267 0.000 0.818 257 S HN 0.541 nan 8.310 nan 0.000 0.472 258 F N 2.188 122.135 119.950 -0.005 0.000 2.065 258 F HA -0.110 4.426 4.527 0.016 0.000 0.298 258 F C 1.835 177.541 175.800 -0.158 0.000 1.112 258 F CA 1.717 59.638 58.000 -0.131 0.000 1.212 258 F CB -0.643 38.186 39.000 -0.284 0.000 0.975 258 F HN 0.210 nan 8.300 nan 0.000 0.476 259 F N 0.078 120.146 119.950 0.197 0.000 2.171 259 F HA -0.237 4.299 4.527 0.015 0.000 0.300 259 F C 2.526 178.237 175.800 -0.148 0.000 1.090 259 F CA 0.687 58.709 58.000 0.037 0.000 1.293 259 F CB -0.605 38.461 39.000 0.110 0.000 1.013 259 F HN 0.029 nan 8.300 nan 0.000 0.486 260 Q N 0.342 120.087 119.800 -0.091 0.000 2.124 260 Q HA -0.121 4.229 4.340 0.016 0.000 0.202 260 Q C 2.328 178.212 176.000 -0.194 0.000 0.977 260 Q CA 1.417 57.107 55.803 -0.188 0.000 0.850 260 Q CB -0.745 27.814 28.738 -0.298 0.000 0.901 260 Q HN 0.433 nan 8.270 nan 0.000 0.429 261 A N 0.181 122.858 122.820 -0.239 0.000 2.208 261 A HA -0.001 4.329 4.320 0.016 0.000 0.209 261 A C 1.766 179.201 177.584 -0.249 0.000 1.161 261 A CA 1.466 53.328 52.037 -0.291 0.000 0.782 261 A CB -0.043 18.796 19.000 -0.269 0.000 0.816 261 A HN 0.456 nan 8.150 nan 0.000 0.477 262 T N -4.674 109.738 114.554 -0.238 0.000 2.992 262 T HA 0.126 4.485 4.350 0.016 0.000 0.255 262 T C 0.243 174.922 174.700 -0.034 0.000 0.938 262 T CA -0.366 61.626 62.100 -0.181 0.000 0.895 262 T CB -0.391 68.275 68.868 -0.337 0.000 1.221 262 T HN 0.112 nan 8.240 nan 0.000 0.512 263 N N 2.376 121.091 118.700 0.024 0.000 2.359 263 N HA 0.385 5.135 4.740 0.016 0.000 0.261 263 N C 1.515 177.031 175.510 0.010 0.000 1.267 263 N CA 1.820 54.906 53.050 0.059 0.000 0.864 263 N CB 0.497 39.017 38.487 0.055 0.000 1.063 263 N HN 0.702 nan 8.380 nan 0.000 0.474 264 G N 2.778 111.588 108.800 0.016 0.000 4.526 264 G HA2 -0.337 3.632 3.960 0.016 0.000 0.217 264 G HA3 -0.337 3.632 3.960 0.016 0.000 0.217 264 G C 0.055 174.946 174.900 -0.014 0.000 1.428 264 G CA 0.241 45.339 45.100 -0.003 0.000 0.928 264 G HN 0.612 nan 8.290 nan 0.000 0.639 265 K N 1.255 121.640 120.400 -0.026 0.000 2.584 265 K HA 0.135 4.464 4.320 0.016 0.000 0.277 265 K C 0.533 177.112 176.600 -0.036 0.000 0.960 265 K CA 0.964 57.231 56.287 -0.034 0.000 0.975 265 K CB 0.177 32.648 32.500 -0.047 0.000 0.885 265 K HN 0.407 nan 8.250 nan 0.000 0.515 266 D N -0.307 120.072 120.400 -0.036 0.000 2.301 266 D HA -0.048 4.602 4.640 0.016 0.000 0.206 266 D C 0.293 176.565 176.300 -0.047 0.000 0.979 266 D CA 0.728 54.705 54.000 -0.039 0.000 0.874 266 D CB 0.323 41.105 40.800 -0.031 0.000 0.968 266 D HN 0.287 nan 8.370 nan 0.000 0.510 267 S N 0.651 116.322 115.700 -0.049 0.000 2.439 267 S HA 0.128 4.607 4.470 0.016 0.000 0.282 267 S C 0.684 175.235 174.600 -0.081 0.000 1.170 267 S CA -0.489 57.676 58.200 -0.058 0.000 1.054 267 S CB 0.244 63.412 63.200 -0.053 0.000 0.956 267 S HN -0.112 nan 8.310 nan 0.000 0.490 268 K N 3.674 124.032 120.400 -0.069 0.000 2.437 268 K HA 0.100 4.429 4.320 0.016 0.000 0.205 268 K C -0.224 176.355 176.600 -0.036 0.000 1.026 268 K CA 0.003 56.250 56.287 -0.066 0.000 1.153 268 K CB 0.260 32.761 32.500 0.001 0.000 0.863 268 K HN 0.653 nan 8.250 nan 0.000 0.502 269 K N 1.140 121.499 120.400 -0.069 0.000 2.262 269 K HA 0.356 4.685 4.320 0.016 0.000 0.282 269 K C -0.046 176.458 176.600 -0.159 0.000 1.066 269 K CA -0.631 55.616 56.287 -0.067 0.000 0.901 269 K CB 1.667 34.122 32.500 -0.075 0.000 1.089 269 K HN -0.167 nan 8.250 nan 0.000 0.476 270 V N 0.849 120.678 119.914 -0.141 0.000 2.841 270 V HA 0.549 4.678 4.120 0.016 0.000 0.310 270 V C -1.503 174.406 176.094 -0.309 0.000 1.090 270 V CA -0.819 61.309 62.300 -0.286 0.000 0.930 270 V CB 1.908 33.528 31.823 -0.338 0.000 1.014 270 V HN 0.922 nan 8.190 nan 0.000 0.425 271 K N 4.824 124.950 120.400 -0.456 0.000 2.376 271 K HA 0.592 4.922 4.320 0.016 0.000 0.257 271 K C -1.742 174.700 176.600 -0.263 0.000 0.939 271 K CA -0.608 55.497 56.287 -0.304 0.000 0.809 271 K CB 1.561 33.879 32.500 -0.302 0.000 1.121 271 K HN 0.682 nan 8.250 nan 0.000 0.425 272 F N 3.157 123.160 119.950 0.088 0.000 2.404 272 F HA 0.308 4.845 4.527 0.017 0.000 0.345 272 F C -0.073 175.827 175.800 0.166 0.000 1.110 272 F CA -0.653 57.443 58.000 0.160 0.000 1.130 272 F CB 1.628 40.789 39.000 0.269 0.000 1.129 272 F HN 0.070 nan 8.300 nan 0.000 0.500 273 V N 4.640 124.755 119.914 0.335 0.000 2.409 273 V HA 0.471 4.601 4.120 0.016 0.000 0.291 273 V C -0.613 175.623 176.094 0.237 0.000 1.020 273 V CA -0.782 61.672 62.300 0.257 0.000 0.848 273 V CB 1.687 33.629 31.823 0.199 0.000 0.990 273 V HN 0.463 nan 8.190 nan 0.000 0.430 274 V N 7.208 127.253 119.914 0.217 0.000 2.409 274 V HA 0.385 4.515 4.120 0.016 0.000 0.290 274 V C -2.327 173.843 176.094 0.127 0.000 1.017 274 V CA -1.890 60.508 62.300 0.163 0.000 0.841 274 V CB 2.168 34.107 31.823 0.193 0.000 1.003 274 V HN 0.724 nan 8.190 nan 0.000 0.426 275 P HA 0.181 nan 4.420 nan 0.000 0.270 275 P C -0.322 177.046 177.300 0.113 0.000 1.242 275 P CA 0.336 63.494 63.100 0.097 0.000 0.768 275 P CB 0.831 32.584 31.700 0.088 0.000 0.820 276 S N 2.088 117.877 115.700 0.148 0.000 2.578 276 S HA 0.723 5.202 4.470 0.016 0.000 0.301 276 S C 0.993 175.715 174.600 0.203 0.000 1.091 276 S CA -0.362 57.954 58.200 0.192 0.000 1.032 276 S CB 2.092 65.437 63.200 0.242 0.000 1.064 276 S HN 0.583 nan 8.310 nan 0.000 0.508 277 G N 1.078 110.023 108.800 0.242 0.000 2.443 277 G HA2 0.087 4.056 3.960 0.016 0.000 0.188 277 G HA3 0.087 4.056 3.960 0.016 0.000 0.188 277 G C 0.416 175.464 174.900 0.247 0.000 1.654 277 G CA -0.213 45.017 45.100 0.217 0.000 0.685 277 G HN 0.565 nan 8.290 nan 0.000 0.694 278 N N 0.042 118.912 118.700 0.284 0.000 2.383 278 N HA 0.106 4.856 4.740 0.016 0.000 0.192 278 N C 0.478 176.265 175.510 0.462 0.000 1.141 278 N CA -0.101 53.139 53.050 0.316 0.000 0.851 278 N CB 0.370 39.020 38.487 0.272 0.000 0.976 278 N HN 0.294 nan 8.380 nan 0.000 0.465 279 F N -0.562 119.531 119.950 0.240 0.000 2.619 279 F HA -0.302 4.234 4.527 0.015 0.000 0.425 279 F C 1.583 177.565 175.800 0.303 0.000 0.575 279 F CA 0.831 58.995 58.000 0.273 0.000 1.289 279 F CB -1.295 37.896 39.000 0.319 0.000 1.859 279 F HN 0.142 nan 8.300 nan 0.000 0.280 280 G N -0.054 108.964 108.800 0.364 0.000 2.446 280 G HA2 -0.301 3.669 3.960 0.016 0.000 0.217 280 G HA3 -0.301 3.669 3.960 0.016 0.000 0.217 280 G C 1.195 176.241 174.900 0.244 0.000 1.168 280 G CA 1.193 46.474 45.100 0.302 0.000 0.771 280 G HN 0.485 nan 8.290 nan 0.000 0.551 281 D N 0.503 121.078 120.400 0.291 0.000 2.087 281 D HA -0.111 4.538 4.640 0.016 0.000 0.192 281 D C 2.354 178.785 176.300 0.217 0.000 0.993 281 D CA 0.800 54.987 54.000 0.311 0.000 0.828 281 D CB -0.400 40.538 40.800 0.231 0.000 0.968 281 D HN 0.291 nan 8.370 nan 0.000 0.448 282 I N -0.128 120.471 120.570 0.047 0.000 2.493 282 I HA -0.188 3.991 4.170 0.016 0.000 0.254 282 I C 2.169 178.186 176.117 -0.167 0.000 1.160 282 I CA 0.452 61.715 61.300 -0.061 0.000 1.445 282 I CB 0.043 37.948 38.000 -0.158 0.000 1.086 282 I HN 0.060 nan 8.210 nan 0.000 0.433 283 L N 0.954 122.067 121.223 -0.184 0.000 2.141 283 L HA -0.089 4.260 4.340 0.016 0.000 0.209 283 L C 2.426 179.481 176.870 0.308 0.000 1.094 283 L CA 2.015 56.931 54.840 0.126 0.000 0.763 283 L CB -0.704 41.564 42.059 0.348 0.000 0.908 283 L HN 0.220 nan 8.230 nan 0.000 0.437 284 A N -0.667 122.227 122.820 0.124 0.000 1.969 284 A HA -0.007 4.323 4.320 0.016 0.000 0.218 284 A C 2.296 179.684 177.584 -0.326 0.000 1.169 284 A CA 1.244 53.294 52.037 0.022 0.000 0.635 284 A CB -1.354 17.632 19.000 -0.023 0.000 0.810 284 A HN 0.505 nan 8.150 nan 0.000 0.445 285 G N -1.841 106.469 108.800 -0.817 0.000 2.421 285 G HA2 -0.202 3.767 3.960 0.016 0.000 0.217 285 G HA3 -0.202 3.767 3.960 0.016 0.000 0.217 285 G C 1.475 176.016 174.900 -0.598 0.000 1.143 285 G CA 1.129 45.327 45.100 -1.504 0.000 0.784 285 G HN 0.588 nan 8.290 nan 0.000 0.541 286 Y N 0.695 120.790 120.300 -0.342 0.000 2.200 286 Y HA 0.004 4.563 4.550 0.015 0.000 0.290 286 Y C 2.309 178.068 175.900 -0.235 0.000 1.137 286 Y CA 1.175 59.134 58.100 -0.235 0.000 1.163 286 Y CB -0.329 38.142 38.460 0.020 0.000 0.988 286 Y HN 0.159 nan 8.280 nan 0.000 0.518 287 F N 0.113 119.987 119.950 -0.128 0.000 2.134 287 F HA -0.198 4.340 4.527 0.017 0.000 0.299 287 F C 2.634 178.334 175.800 -0.166 0.000 1.097 287 F CA 1.618 59.547 58.000 -0.119 0.000 1.264 287 F CB -1.008 38.052 39.000 0.101 0.000 1.001 287 F HN 0.162 nan 8.300 nan 0.000 0.479 288 A N -0.365 122.407 122.820 -0.081 0.000 1.933 288 A HA -0.247 4.083 4.320 0.016 0.000 0.218 288 A C 2.219 179.582 177.584 -0.369 0.000 1.175 288 A CA 1.900 53.784 52.037 -0.255 0.000 0.628 288 A CB -0.746 17.807 19.000 -0.745 0.000 0.814 288 A HN 0.364 nan 8.150 nan 0.000 0.444 289 K N -0.282 119.865 120.400 -0.421 0.000 2.026 289 K HA -0.130 4.199 4.320 0.016 0.000 0.208 289 K C 0.548 176.940 176.600 -0.347 0.000 1.048 289 K CA 1.013 57.068 56.287 -0.386 0.000 0.929 289 K CB -0.080 32.187 32.500 -0.389 0.000 0.713 289 K HN 0.225 nan 8.250 nan 0.000 0.439 293 L N 3.568 124.610 121.223 -0.302 0.000 2.700 293 L HA 0.158 4.508 4.340 0.016 0.000 0.272 293 L C -1.474 175.178 176.870 -0.363 0.000 1.176 293 L CA -0.449 54.065 54.840 -0.543 0.000 0.961 293 L CB 0.804 42.382 42.059 -0.802 0.000 1.249 293 L HN 0.034 nan 8.230 nan 0.000 0.487 294 P HA 0.096 nan 4.420 nan 0.000 0.226 294 P C -0.341 176.988 177.300 0.049 0.000 1.783 294 P CA 0.003 63.087 63.100 -0.027 0.000 0.980 294 P CB -0.524 31.255 31.700 0.132 0.000 1.967 295 I N -2.623 117.936 120.570 -0.018 0.000 2.822 295 I HA 0.509 4.688 4.170 0.016 0.000 0.312 295 I C 0.421 176.545 176.117 0.010 0.000 1.011 295 I CA -1.343 59.994 61.300 0.062 0.000 1.105 295 I CB 1.288 39.361 38.000 0.122 0.000 1.291 295 I HN -0.200 nan 8.210 nan 0.000 0.474 296 E N 2.403 122.604 120.200 0.002 0.000 2.585 296 E HA 0.142 4.501 4.350 0.016 0.000 0.256 296 E C -0.499 176.095 176.600 -0.011 0.000 1.383 296 E CA -0.287 56.102 56.400 -0.017 0.000 1.029 296 E CB 0.244 29.912 29.700 -0.053 0.000 1.044 296 E HN 0.486 nan 8.360 nan 0.000 0.595 297 K N 0.679 121.077 120.400 -0.003 0.000 2.448 297 K HA 0.078 4.407 4.320 0.016 0.000 0.278 297 K C -0.005 176.602 176.600 0.012 0.000 1.009 297 K CA -0.037 56.241 56.287 -0.014 0.000 0.995 297 K CB 0.134 32.658 32.500 0.040 0.000 0.917 297 K HN 0.210 nan 8.250 nan 0.000 0.481 298 L N 2.432 123.606 121.223 -0.081 0.000 2.410 298 L HA 0.108 4.458 4.340 0.016 0.000 0.273 298 L C 0.355 177.337 176.870 0.188 0.000 1.152 298 L CA -0.200 54.655 54.840 0.025 0.000 0.855 298 L CB 0.763 42.713 42.059 -0.182 0.000 1.129 298 L HN 0.657 nan 8.230 nan 0.000 0.463 299 A N 5.847 128.813 122.820 0.243 0.000 2.249 299 A HA 0.633 4.962 4.320 0.016 0.000 0.314 299 A C -0.322 177.429 177.584 0.280 0.000 1.290 299 A CA -0.491 51.700 52.037 0.257 0.000 0.893 299 A CB 0.060 19.190 19.000 0.216 0.000 1.165 299 A HN 0.652 nan 8.150 nan 0.000 0.530 300 I N 2.605 123.361 120.570 0.310 0.000 2.325 300 I HA 0.429 4.608 4.170 0.016 0.000 0.291 300 I C 0.682 176.919 176.117 0.199 0.000 1.019 300 I CA 0.113 61.585 61.300 0.286 0.000 1.302 300 I CB 1.499 39.709 38.000 0.351 0.000 1.401 300 I HN 0.659 nan 8.210 nan 0.000 0.485 301 A N 5.145 128.064 122.820 0.166 0.000 2.303 301 A HA 0.806 5.135 4.320 0.016 0.000 0.320 301 A C 0.002 177.647 177.584 0.101 0.000 1.192 301 A CA -0.402 51.706 52.037 0.118 0.000 0.821 301 A CB 0.894 19.957 19.000 0.104 0.000 1.188 301 A HN 0.719 nan 8.150 nan 0.000 0.492 302 T N -0.237 114.360 114.554 0.071 0.000 2.887 302 T HA 0.659 5.018 4.350 0.016 0.000 0.292 302 T C 0.052 174.763 174.700 0.018 0.000 1.087 302 T CA -0.685 61.446 62.100 0.051 0.000 1.009 302 T CB 1.269 70.162 68.868 0.042 0.000 1.203 302 T HN 0.742 nan 8.240 nan 0.000 0.518 303 N N 0.371 119.071 118.700 0.001 0.000 2.669 303 N HA 0.295 5.044 4.740 0.016 0.000 0.306 303 N C 0.949 176.446 175.510 -0.023 0.000 1.352 303 N CA -0.638 52.397 53.050 -0.025 0.000 0.886 303 N CB -0.180 38.275 38.487 -0.052 0.000 1.107 303 N HN 0.736 nan 8.380 nan 0.000 0.534 304 E N -1.078 119.103 120.200 -0.031 0.000 2.209 304 E HA -0.041 4.319 4.350 0.016 0.000 0.196 304 E C -0.306 176.275 176.600 -0.032 0.000 0.993 304 E CA 0.770 57.152 56.400 -0.030 0.000 0.819 304 E CB -0.233 29.449 29.700 -0.030 0.000 0.745 304 E HN 0.377 nan 8.360 nan 0.000 0.477 305 N N 2.764 121.447 118.700 -0.029 0.000 2.671 305 N HA -0.041 4.708 4.740 0.016 0.000 0.274 305 N C -0.805 174.678 175.510 -0.046 0.000 1.188 305 N CA 0.282 53.311 53.050 -0.036 0.000 1.065 305 N CB 0.452 38.928 38.487 -0.019 0.000 1.415 305 N HN 0.205 nan 8.380 nan 0.000 0.511 306 D N 0.501 120.864 120.400 -0.061 0.000 2.706 306 D HA 0.012 4.661 4.640 0.016 0.000 0.236 306 D C 1.321 177.550 176.300 -0.119 0.000 1.231 306 D CA -0.443 53.517 54.000 -0.068 0.000 0.828 306 D CB -0.160 40.611 40.800 -0.049 0.000 1.015 306 D HN 0.398 nan 8.370 nan 0.000 0.484 307 I N -0.143 120.322 120.570 -0.175 0.000 2.194 307 I HA -0.315 3.865 4.170 0.016 0.000 0.246 307 I C 1.817 177.757 176.117 -0.296 0.000 1.093 307 I CA 1.261 62.382 61.300 -0.298 0.000 1.355 307 I CB 0.205 37.941 38.000 -0.440 0.000 1.046 307 I HN 0.096 nan 8.210 nan 0.000 0.413 308 L N 0.351 121.417 121.223 -0.261 0.000 2.046 308 L HA -0.252 4.097 4.340 0.016 0.000 0.208 308 L C 2.260 179.073 176.870 -0.095 0.000 1.077 308 L CA 1.967 56.646 54.840 -0.268 0.000 0.747 308 L CB -0.788 41.133 42.059 -0.230 0.000 0.896 308 L HN 0.344 nan 8.230 nan 0.000 0.432 309 D N -0.083 120.285 120.400 -0.054 0.000 2.144 309 D HA -0.174 4.476 4.640 0.016 0.000 0.199 309 D C 2.308 178.587 176.300 -0.034 0.000 0.984 309 D CA 1.200 55.190 54.000 -0.016 0.000 0.834 309 D CB 0.194 40.990 40.800 -0.007 0.000 0.955 309 D HN 0.114 nan 8.370 nan 0.000 0.465 310 R N -0.900 119.564 120.500 -0.060 0.000 2.073 310 R HA -0.055 4.294 4.340 0.016 0.000 0.229 310 R C 2.224 178.485 176.300 -0.065 0.000 1.120 310 R CA 0.963 57.021 56.100 -0.070 0.000 0.967 310 R CB -0.590 29.654 30.300 -0.092 0.000 0.862 310 R HN 0.261 nan 8.270 nan 0.000 0.436 311 F N 1.761 121.605 119.950 -0.176 0.000 2.046 311 F HA -0.194 4.343 4.527 0.017 0.000 0.297 311 F C 1.938 177.695 175.800 -0.072 0.000 1.123 311 F CA 1.315 59.234 58.000 -0.136 0.000 1.199 311 F CB -0.480 38.433 39.000 -0.146 0.000 0.972 311 F HN -0.101 nan 8.300 nan 0.000 0.474 312 L N 0.302 121.442 121.223 -0.138 0.000 2.551 312 L HA -0.166 4.184 4.340 0.016 0.000 0.230 312 L C 2.066 178.828 176.870 -0.180 0.000 1.163 312 L CA 1.564 56.306 54.840 -0.162 0.000 0.826 312 L CB -0.648 41.438 42.059 0.045 0.000 0.943 312 L HN 0.228 nan 8.230 nan 0.000 0.452 313 K N -2.422 117.871 120.400 -0.179 0.000 2.370 313 K HA 0.071 4.401 4.320 0.016 0.000 0.194 313 K C 1.777 178.285 176.600 -0.154 0.000 1.070 313 K CA 0.788 56.999 56.287 -0.127 0.000 0.998 313 K CB 0.387 32.841 32.500 -0.076 0.000 0.911 313 K HN 0.396 nan 8.250 nan 0.000 0.533 314 S N -2.356 113.215 115.700 -0.215 0.000 2.727 314 S HA 0.243 4.723 4.470 0.016 0.000 0.249 314 S C 1.214 175.666 174.600 -0.247 0.000 1.079 314 S CA 0.392 58.483 58.200 -0.182 0.000 0.912 314 S CB 1.096 64.222 63.200 -0.124 0.000 0.861 314 S HN 0.291 nan 8.310 nan 0.000 0.484 315 G N 1.080 109.601 108.800 -0.464 0.000 2.141 315 G HA2 -0.159 3.810 3.960 0.016 0.000 0.231 315 G HA3 -0.159 3.810 3.960 0.016 0.000 0.231 315 G C -0.334 174.501 174.900 -0.109 0.000 0.984 315 G CA 0.141 44.936 45.100 -0.508 0.000 0.660 315 G HN 0.838 nan 8.290 nan 0.000 0.525 316 L N 1.095 122.282 121.223 -0.060 0.000 2.283 316 L HA 0.720 5.069 4.340 0.016 0.000 0.281 316 L C -0.371 176.535 176.870 0.060 0.000 1.033 316 L CA -2.078 52.766 54.840 0.006 0.000 0.848 316 L CB 0.429 42.457 42.059 -0.051 0.000 1.226 316 L HN 0.211 nan 8.230 nan 0.000 0.429 317 Y N 4.535 124.679 120.300 -0.260 0.000 2.650 317 Y HA 0.397 4.957 4.550 0.016 0.000 0.343 317 Y C -0.077 175.481 175.900 -0.570 0.000 1.078 317 Y CA -0.107 57.667 58.100 -0.542 0.000 1.356 317 Y CB 0.395 38.129 38.460 -1.210 0.000 1.204 317 Y HN 0.725 nan 8.280 nan 0.000 0.508 318 E N 5.652 125.599 120.200 -0.422 0.000 2.176 318 E HA 0.293 4.652 4.350 0.016 0.000 0.267 318 E C -0.858 175.534 176.600 -0.345 0.000 0.893 318 E CA -1.124 55.087 56.400 -0.315 0.000 0.761 318 E CB 0.921 30.509 29.700 -0.187 0.000 1.133 318 E HN 0.685 nan 8.360 nan 0.000 0.409 319 R N 2.971 123.313 120.500 -0.265 0.000 2.438 319 R HA 0.206 4.556 4.340 0.016 0.000 0.287 319 R C -0.575 175.644 176.300 -0.136 0.000 1.077 319 R CA -0.120 55.855 56.100 -0.207 0.000 1.034 319 R CB 0.876 31.108 30.300 -0.113 0.000 0.993 319 R HN 0.442 nan 8.270 nan 0.000 0.459 320 S N 1.936 117.564 115.700 -0.121 0.000 2.624 320 S HA 0.025 4.504 4.470 0.016 0.000 0.263 320 S C 0.177 174.748 174.600 -0.048 0.000 1.287 320 S CA -0.593 57.559 58.200 -0.080 0.000 0.990 320 S CB 1.049 64.205 63.200 -0.073 0.000 0.950 320 S HN 0.798 nan 8.310 nan 0.000 0.561 321 D N 0.145 120.525 120.400 -0.033 0.000 2.259 321 D HA 0.067 4.717 4.640 0.016 0.000 0.216 321 D C 0.022 176.317 176.300 -0.008 0.000 0.961 321 D CA 0.587 54.577 54.000 -0.016 0.000 0.878 321 D CB -0.154 40.638 40.800 -0.013 0.000 1.009 321 D HN 0.378 nan 8.370 nan 0.000 0.490 322 K N 0.602 120.996 120.400 -0.011 0.000 2.159 322 K HA 0.555 4.885 4.320 0.016 0.000 0.266 322 K C -0.778 175.819 176.600 -0.004 0.000 0.975 322 K CA -0.943 55.343 56.287 -0.003 0.000 0.865 322 K CB 2.259 34.756 32.500 -0.005 0.000 1.087 322 K HN -0.140 nan 8.250 nan 0.000 0.446 323 V N 3.151 123.071 119.914 0.010 0.000 2.284 323 V HA 0.367 4.497 4.120 0.016 0.000 0.260 323 V C 0.175 176.276 176.094 0.011 0.000 1.084 323 V CA -0.771 61.537 62.300 0.015 0.000 0.894 323 V CB -0.017 31.829 31.823 0.039 0.000 1.119 323 V HN 0.948 nan 8.190 nan 0.000 0.484 324 A N 4.483 127.302 122.820 -0.003 0.000 2.565 324 A HA 0.536 4.865 4.320 0.016 0.000 0.237 324 A C 0.879 178.461 177.584 -0.005 0.000 1.053 324 A CA 0.521 52.554 52.037 -0.007 0.000 0.755 324 A CB 0.192 19.182 19.000 -0.017 0.000 0.980 324 A HN 1.203 nan 8.150 nan 0.000 0.506 325 A N 2.581 125.398 122.820 -0.005 0.000 2.354 325 A HA 0.673 5.002 4.320 0.016 0.000 0.269 325 A C 0.718 178.288 177.584 -0.024 0.000 1.109 325 A CA 0.446 52.479 52.037 -0.007 0.000 0.800 325 A CB 0.075 19.073 19.000 -0.003 0.000 1.045 325 A HN 1.921 nan 8.150 nan 0.000 0.489 326 T N -1.084 113.447 114.554 -0.037 0.000 2.812 326 T HA 0.504 4.864 4.350 0.016 0.000 0.294 326 T C 0.498 175.143 174.700 -0.092 0.000 1.159 326 T CA -0.670 61.391 62.100 -0.065 0.000 1.008 326 T CB 0.523 69.343 68.868 -0.081 0.000 1.289 326 T HN 0.302 nan 8.240 nan 0.000 0.514 327 L N 0.917 122.064 121.223 -0.126 0.000 2.478 327 L HA 0.155 4.505 4.340 0.016 0.000 0.223 327 L C 1.200 177.879 176.870 -0.319 0.000 1.140 327 L CA 0.541 55.285 54.840 -0.158 0.000 0.842 327 L CB -0.064 41.912 42.059 -0.138 0.000 0.953 327 L HN 0.834 nan 8.230 nan 0.000 0.452 328 S N -1.601 113.861 115.700 -0.396 0.000 2.312 328 S HA 0.256 4.735 4.470 0.016 0.000 0.211 328 S C -1.548 172.808 174.600 -0.407 0.000 1.315 328 S CA -1.169 56.536 58.200 -0.824 0.000 1.267 328 S CB 0.205 62.959 63.200 -0.742 0.000 1.072 328 S HN 0.001 nan 8.310 nan 0.000 0.490 329 P HA -0.246 nan 4.420 nan 0.000 0.220 329 P C 0.958 178.350 177.300 0.152 0.000 1.155 329 P CA 1.770 64.897 63.100 0.046 0.000 0.880 329 P CB -0.141 31.623 31.700 0.107 0.000 0.790 333 I N -2.460 118.146 120.570 0.060 0.000 2.892 333 I HA 0.553 4.733 4.170 0.016 0.000 0.306 333 I C -0.062 176.069 176.117 0.023 0.000 1.078 333 I CA -0.950 60.390 61.300 0.066 0.000 1.032 333 I CB 2.182 40.236 38.000 0.090 0.000 1.229 333 I HN 0.071 nan 8.210 nan 0.000 0.435 334 L N 3.512 124.750 121.223 0.026 0.000 2.253 334 L HA 0.355 4.705 4.340 0.016 0.000 0.205 334 L C 0.382 177.211 176.870 -0.069 0.000 1.078 334 L CA 0.660 55.487 54.840 -0.021 0.000 0.805 334 L CB 0.193 42.254 42.059 0.003 0.000 0.963 334 L HN 0.643 nan 8.230 nan 0.000 0.459 335 I N -4.602 115.971 120.570 0.004 0.000 2.571 335 I HA 0.297 4.476 4.170 0.016 0.000 0.289 335 I C -0.188 176.017 176.117 0.146 0.000 1.115 335 I CA -0.511 60.813 61.300 0.039 0.000 1.045 335 I CB 1.978 40.078 38.000 0.166 0.000 1.238 335 I HN -0.308 nan 8.210 nan 0.000 0.424 336 S N 3.947 119.743 115.700 0.160 0.000 2.700 336 S HA 0.090 4.569 4.470 0.016 0.000 0.321 336 S C 1.547 176.338 174.600 0.319 0.000 1.161 336 S CA 0.229 58.558 58.200 0.215 0.000 1.078 336 S CB -0.133 63.137 63.200 0.116 0.000 1.302 336 S HN 0.917 nan 8.310 nan 0.000 0.540 337 S N 4.780 120.645 115.700 0.275 0.000 2.390 337 S HA -0.250 4.230 4.470 0.016 0.000 0.234 337 S C 1.619 176.359 174.600 0.234 0.000 1.063 337 S CA 1.662 60.006 58.200 0.240 0.000 1.108 337 S CB -0.668 62.643 63.200 0.186 0.000 0.975 337 S HN 0.828 nan 8.310 nan 0.000 0.442 338 N N 0.498 119.381 118.700 0.305 0.000 2.453 338 N HA 0.012 4.762 4.740 0.016 0.000 0.183 338 N C 1.247 176.976 175.510 0.365 0.000 1.041 338 N CA 0.813 54.066 53.050 0.339 0.000 0.900 338 N CB -0.486 38.257 38.487 0.427 0.000 0.961 338 N HN 0.478 nan 8.380 nan 0.000 0.443 339 F N 2.717 122.737 119.950 0.118 0.000 2.184 339 F HA -0.237 4.299 4.527 0.015 0.000 0.301 339 F C 2.373 178.119 175.800 -0.091 0.000 1.076 339 F CA 1.404 59.271 58.000 -0.223 0.000 1.295 339 F CB -0.250 38.525 39.000 -0.375 0.000 1.026 339 F HN 0.134 nan 8.300 nan 0.000 0.494 340 E N 0.009 120.218 120.200 0.013 0.000 2.097 340 E HA -0.271 4.088 4.350 0.016 0.000 0.196 340 E C 2.420 178.993 176.600 -0.045 0.000 1.000 340 E CA 1.549 57.894 56.400 -0.092 0.000 0.804 340 E CB -0.189 29.251 29.700 -0.433 0.000 0.740 340 E HN 0.424 nan 8.360 nan 0.000 0.454 341 R N -0.078 120.462 120.500 0.067 0.000 2.091 341 R HA -0.183 4.166 4.340 0.016 0.000 0.238 341 R C 2.582 179.051 176.300 0.282 0.000 1.136 341 R CA 1.402 57.635 56.100 0.222 0.000 0.959 341 R CB -0.489 30.067 30.300 0.427 0.000 0.856 341 R HN 0.266 nan 8.270 nan 0.000 0.437 342 L N 1.236 122.508 121.223 0.081 0.000 2.017 342 L HA -0.137 4.212 4.340 0.016 0.000 0.208 342 L C 1.988 178.809 176.870 -0.082 0.000 1.073 342 L CA 1.620 56.417 54.840 -0.071 0.000 0.745 342 L CB -0.484 41.321 42.059 -0.422 0.000 0.894 342 L HN 0.138 nan 8.230 nan 0.000 0.432 343 L N -1.861 119.188 121.223 -0.289 0.000 2.129 343 L HA -0.274 4.076 4.340 0.016 0.000 0.212 343 L C 2.404 179.392 176.870 0.197 0.000 1.087 343 L CA 1.815 56.602 54.840 -0.088 0.000 0.757 343 L CB -0.752 41.241 42.059 -0.110 0.000 0.896 343 L HN 0.536 nan 8.230 nan 0.000 0.434 344 W N 0.055 121.346 121.300 -0.015 0.000 2.354 344 W HA -0.243 4.429 4.660 0.020 0.000 0.315 344 W C 2.470 178.938 176.519 -0.085 0.000 1.206 344 W CA 1.456 58.751 57.345 -0.083 0.000 1.290 344 W CB -0.427 28.888 29.460 -0.242 0.000 1.152 344 W HN 0.020 nan 8.180 nan 0.000 0.489 345 Y N 0.243 120.765 120.300 0.370 0.000 2.224 345 Y HA -0.237 4.322 4.550 0.015 0.000 0.289 345 Y C 2.481 178.447 175.900 0.109 0.000 1.146 345 Y CA 1.776 60.003 58.100 0.212 0.000 1.182 345 Y CB -1.128 37.543 38.460 0.351 0.000 0.983 345 Y HN -0.058 nan 8.280 nan 0.000 0.524 346 L N -0.948 120.453 121.223 0.296 0.000 1.994 346 L HA -0.264 4.086 4.340 0.016 0.000 0.208 346 L C 2.705 179.755 176.870 0.302 0.000 1.071 346 L CA 1.279 56.317 54.840 0.330 0.000 0.745 346 L CB -0.961 41.224 42.059 0.210 0.000 0.892 346 L HN 0.250 nan 8.230 nan 0.000 0.431 347 A N -0.034 122.887 122.820 0.168 0.000 1.908 347 A HA -0.286 4.043 4.320 0.016 0.000 0.218 347 A C 2.395 179.897 177.584 -0.136 0.000 1.181 347 A CA 2.055 54.116 52.037 0.040 0.000 0.627 347 A CB -0.672 18.266 19.000 -0.102 0.000 0.818 347 A HN 0.380 nan 8.150 nan 0.000 0.445 348 R N -0.435 119.861 120.500 -0.340 0.000 2.081 348 R HA -0.178 4.171 4.340 0.016 0.000 0.235 348 R C 2.187 178.348 176.300 -0.231 0.000 1.131 348 R CA 1.881 57.717 56.100 -0.439 0.000 0.960 348 R CB -0.231 29.609 30.300 -0.767 0.000 0.856 348 R HN 0.730 nan 8.270 nan 0.000 0.436 349 E N -1.037 119.081 120.200 -0.136 0.000 2.122 349 E HA -0.140 4.219 4.350 0.016 0.000 0.190 349 E C 0.671 177.004 176.600 -0.445 0.000 0.977 349 E CA 0.816 57.040 56.400 -0.293 0.000 0.820 349 E CB 0.175 29.649 29.700 -0.376 0.000 0.770 349 E HN 0.466 nan 8.360 nan 0.000 0.462 350 Y N -0.881 119.416 120.300 -0.005 0.000 2.467 350 Y HA 0.291 4.850 4.550 0.015 0.000 0.250 350 Y C 1.239 177.136 175.900 -0.005 0.000 1.155 350 Y CA -0.002 58.106 58.100 0.013 0.000 1.249 350 Y CB 0.820 39.313 38.460 0.056 0.000 1.146 350 Y HN 0.002 nan 8.280 nan 0.000 0.524 351 L N -2.169 119.090 121.223 0.060 0.000 3.227 351 L HA 0.401 4.750 4.340 0.016 0.000 0.287 351 L C 1.493 178.315 176.870 -0.081 0.000 1.161 351 L CA 0.472 55.309 54.840 -0.005 0.000 1.048 351 L CB 0.506 42.549 42.059 -0.026 0.000 1.541 351 L HN 0.020 nan 8.230 nan 0.000 0.590 352 A N -0.265 122.482 122.820 -0.121 0.000 2.503 352 A HA 0.158 4.487 4.320 0.016 0.000 0.263 352 A C 0.864 178.372 177.584 -0.126 0.000 1.258 352 A CA 0.147 52.098 52.037 -0.144 0.000 0.936 352 A CB -0.253 18.621 19.000 -0.210 0.000 1.070 352 A HN 0.434 nan 8.150 nan 0.000 0.522 353 N N -0.630 118.002 118.700 -0.112 0.000 2.708 353 N HA -0.223 4.527 4.740 0.016 0.000 0.251 353 N C 0.962 176.407 175.510 -0.108 0.000 1.017 353 N CA 1.835 54.822 53.050 -0.104 0.000 0.742 353 N CB -1.432 37.011 38.487 -0.074 0.000 0.943 353 N HN 1.524 nan 8.380 nan 0.000 0.539 354 G N -1.030 107.687 108.800 -0.138 0.000 2.217 354 G HA2 -0.311 3.658 3.960 0.016 0.000 0.246 354 G HA3 -0.311 3.658 3.960 0.016 0.000 0.246 354 G C -0.252 174.577 174.900 -0.118 0.000 0.990 354 G CA 0.176 45.202 45.100 -0.124 0.000 0.627 354 G HN 0.706 nan 8.290 nan 0.000 0.522 355 D N 1.395 121.722 120.400 -0.122 0.000 2.348 355 D HA 0.253 4.902 4.640 0.016 0.000 0.259 355 D C 1.247 177.475 176.300 -0.121 0.000 1.296 355 D CA -0.078 53.865 54.000 -0.094 0.000 0.931 355 D CB 0.307 41.056 40.800 -0.084 0.000 1.067 355 D HN 0.219 nan 8.370 nan 0.000 0.503 356 D N 3.571 123.945 120.400 -0.042 0.000 2.133 356 D HA -0.185 4.464 4.640 0.016 0.000 0.195 356 D C 2.056 178.426 176.300 0.118 0.000 0.997 356 D CA 0.935 54.984 54.000 0.082 0.000 0.840 356 D CB 0.189 41.152 40.800 0.272 0.000 0.947 356 D HN 0.531 nan 8.370 nan 0.000 0.452 357 L N 0.351 121.610 121.223 0.060 0.000 2.093 357 L HA -0.105 4.244 4.340 0.016 0.000 0.208 357 L C 2.240 179.107 176.870 -0.005 0.000 1.085 357 L CA 1.008 55.877 54.840 0.048 0.000 0.755 357 L CB -0.342 41.731 42.059 0.024 0.000 0.904 357 L HN -0.020 nan 8.230 nan 0.000 0.435 358 K N 0.274 120.637 120.400 -0.061 0.000 2.288 358 K HA 0.005 4.334 4.320 0.016 0.000 0.201 358 K C 2.205 178.710 176.600 -0.159 0.000 1.048 358 K CA 0.912 57.137 56.287 -0.103 0.000 0.956 358 K CB -0.039 32.393 32.500 -0.115 0.000 0.746 358 K HN 0.246 nan 8.250 nan 0.000 0.461 359 A N 1.430 124.131 122.820 -0.198 0.000 1.897 359 A HA -0.039 4.290 4.320 0.016 0.000 0.215 359 A C 2.411 179.935 177.584 -0.101 0.000 1.181 359 A CA 1.682 53.511 52.037 -0.347 0.000 0.620 359 A CB -1.022 17.457 19.000 -0.868 0.000 0.821 359 A HN 0.374 nan 8.150 nan 0.000 0.443 360 G N -0.486 108.396 108.800 0.137 0.000 2.418 360 G HA2 -0.264 3.706 3.960 0.016 0.000 0.217 360 G HA3 -0.264 3.706 3.960 0.016 0.000 0.217 360 G C 1.471 176.388 174.900 0.028 0.000 1.158 360 G CA 1.107 46.319 45.100 0.187 0.000 0.771 360 G HN 0.648 nan 8.290 nan 0.000 0.545 361 E N 0.056 120.234 120.200 -0.036 0.000 2.038 361 E HA -0.135 4.224 4.350 0.016 0.000 0.195 361 E C 2.539 179.039 176.600 -0.167 0.000 1.000 361 E CA 0.994 57.344 56.400 -0.084 0.000 0.803 361 E CB -0.198 29.446 29.700 -0.094 0.000 0.750 361 E HN 0.511 nan 8.360 nan 0.000 0.448 362 I N 0.404 120.812 120.570 -0.271 0.000 2.179 362 I HA -0.268 3.911 4.170 0.016 0.000 0.242 362 I C 2.446 178.191 176.117 -0.621 0.000 1.088 362 I CA 0.803 61.777 61.300 -0.542 0.000 1.357 362 I CB -0.222 37.376 38.000 -0.671 0.000 1.051 362 I HN 0.090 nan 8.210 nan 0.000 0.409 363 V N 0.812 120.574 119.914 -0.254 0.000 2.358 363 V HA -0.302 3.827 4.120 0.016 0.000 0.246 363 V C 2.171 178.365 176.094 0.167 0.000 1.047 363 V CA 2.306 64.671 62.300 0.108 0.000 1.035 363 V CB -0.925 31.051 31.823 0.256 0.000 0.658 363 V HN 0.514 nan 8.190 nan 0.000 0.452 364 N N 0.255 118.990 118.700 0.057 0.000 2.149 364 N HA -0.209 4.540 4.740 0.016 0.000 0.188 364 N C 1.664 177.207 175.510 0.054 0.000 1.019 364 N CA 1.373 54.465 53.050 0.070 0.000 0.857 364 N CB -0.017 38.483 38.487 0.021 0.000 0.997 364 N HN 0.479 nan 8.380 nan 0.000 0.426 365 N N 0.063 118.732 118.700 -0.052 0.000 2.244 365 N HA -0.133 4.616 4.740 0.016 0.000 0.183 365 N C 1.225 176.723 175.510 -0.021 0.000 1.016 365 N CA 0.719 53.731 53.050 -0.063 0.000 0.866 365 N CB -0.371 38.024 38.487 -0.152 0.000 0.980 365 N HN 0.440 nan 8.380 nan 0.000 0.430 366 W N 0.735 121.864 121.300 -0.286 0.000 2.379 366 W HA 0.042 4.711 4.660 0.015 0.000 0.307 366 W C 1.682 177.782 176.519 -0.698 0.000 1.200 366 W CA 0.321 57.208 57.345 -0.762 0.000 1.297 366 W CB -1.166 27.525 29.460 -1.282 0.000 1.140 366 W HN 0.005 nan 8.180 nan 0.000 0.507 367 F N 0.497 120.421 119.950 -0.045 0.000 2.661 367 F HA -0.114 4.424 4.527 0.018 0.000 0.298 367 F C 2.412 178.279 175.800 0.112 0.000 1.137 367 F CA 0.944 58.995 58.000 0.086 0.000 1.454 367 F CB -0.454 38.587 39.000 0.069 0.000 1.103 367 F HN -0.152 nan 8.300 nan 0.000 0.577 368 Q N 0.386 120.286 119.800 0.168 0.000 2.061 368 Q HA -0.114 4.236 4.340 0.016 0.000 0.195 368 Q C 2.077 178.152 176.000 0.124 0.000 0.967 368 Q CA 1.223 57.103 55.803 0.129 0.000 0.829 368 Q CB -0.382 28.407 28.738 0.085 0.000 0.900 368 Q HN 0.476 nan 8.270 nan 0.000 0.450 369 E N 0.678 120.952 120.200 0.124 0.000 2.171 369 E HA -0.206 4.154 4.350 0.016 0.000 0.197 369 E C 1.979 178.689 176.600 0.185 0.000 0.997 369 E CA 0.682 57.176 56.400 0.155 0.000 0.810 369 E CB -0.115 29.710 29.700 0.209 0.000 0.738 369 E HN 0.073 nan 8.360 nan 0.000 0.467 370 L N 1.573 122.932 121.223 0.227 0.000 2.027 370 L HA -0.126 4.224 4.340 0.016 0.000 0.206 370 L C 1.801 178.759 176.870 0.147 0.000 1.074 370 L CA 1.709 56.674 54.840 0.208 0.000 0.745 370 L CB -0.155 42.037 42.059 0.221 0.000 0.898 370 L HN -0.154 nan 8.230 nan 0.000 0.433 371 K N -1.446 119.045 120.400 0.151 0.000 3.025 371 K HA 0.026 4.356 4.320 0.016 0.000 0.260 371 K C -0.014 176.641 176.600 0.092 0.000 1.023 371 K CA 0.758 57.118 56.287 0.120 0.000 1.194 371 K CB -0.169 32.407 32.500 0.127 0.000 1.094 371 K HN 0.382 nan 8.250 nan 0.000 0.460 372 T N -1.216 113.391 114.554 0.088 0.000 3.555 372 T HA 0.048 4.407 4.350 0.016 0.000 0.290 372 T C 0.435 175.172 174.700 0.062 0.000 0.893 372 T CA -0.244 61.898 62.100 0.071 0.000 1.029 372 T CB 0.048 68.959 68.868 0.072 0.000 1.188 372 T HN 0.221 nan 8.240 nan 0.000 0.526 373 N N 0.689 119.432 118.700 0.072 0.000 2.171 373 N HA 0.371 5.120 4.740 0.016 0.000 0.212 373 N C 1.107 176.643 175.510 0.043 0.000 1.184 373 N CA 0.695 53.779 53.050 0.057 0.000 0.888 373 N CB 0.905 39.433 38.487 0.069 0.000 1.038 373 N HN 0.468 nan 8.380 nan 0.000 0.517 374 G N 1.556 110.387 108.800 0.052 0.000 2.283 374 G HA2 -0.337 3.632 3.960 0.016 0.000 0.280 374 G HA3 -0.337 3.632 3.960 0.016 0.000 0.280 374 G C -0.324 174.566 174.900 -0.016 0.000 1.029 374 G CA 1.174 46.290 45.100 0.026 0.000 0.840 374 G HN 0.590 nan 8.290 nan 0.000 0.505 375 K N -1.927 118.477 120.400 0.008 0.000 2.712 375 K HA 0.586 4.915 4.320 0.016 0.000 0.274 375 K C -0.811 175.809 176.600 0.033 0.000 1.025 375 K CA -1.099 55.142 56.287 -0.077 0.000 0.904 375 K CB 0.705 33.163 32.500 -0.071 0.000 1.392 375 K HN 0.968 nan 8.250 nan 0.000 0.392 376 F N -0.886 119.060 119.950 -0.007 0.000 2.601 376 F HA 0.623 5.159 4.527 0.016 0.000 0.309 376 F C -1.087 174.696 175.800 -0.028 0.000 1.089 376 F CA -0.943 57.044 58.000 -0.021 0.000 0.940 376 F CB 2.082 41.039 39.000 -0.071 0.000 1.273 376 F HN 0.575 nan 8.300 nan 0.000 0.450 377 Q N 2.339 122.322 119.800 0.305 0.000 2.256 377 Q HA 0.693 5.042 4.340 0.016 0.000 0.257 377 Q C -1.152 175.017 176.000 0.282 0.000 0.936 377 Q CA -0.795 55.136 55.803 0.213 0.000 0.903 377 Q CB 1.966 30.792 28.738 0.145 0.000 1.263 377 Q HN 0.889 nan 8.270 nan 0.000 0.440 378 V N 0.312 120.351 119.914 0.209 0.000 2.881 378 V HA 0.590 4.719 4.120 0.016 0.000 0.316 378 V C -0.336 175.877 176.094 0.198 0.000 1.070 378 V CA -1.122 61.329 62.300 0.251 0.000 0.976 378 V CB 1.841 33.737 31.823 0.121 0.000 1.038 378 V HN 0.866 nan 8.190 nan 0.000 0.446 379 D N 1.528 122.076 120.400 0.247 0.000 2.414 379 D HA 0.137 4.786 4.640 0.016 0.000 0.242 379 D C 1.121 177.468 176.300 0.079 0.000 1.129 379 D CA 0.318 54.407 54.000 0.149 0.000 0.885 379 D CB 1.221 42.115 40.800 0.158 0.000 1.198 379 D HN 0.733 nan 8.370 nan 0.000 0.437 380 K N 1.082 121.504 120.400 0.037 0.000 2.228 380 K HA -0.223 4.107 4.320 0.016 0.000 0.205 380 K C 1.832 178.419 176.600 -0.022 0.000 1.045 380 K CA 1.574 57.857 56.287 -0.006 0.000 0.931 380 K CB -0.052 32.448 32.500 -0.001 0.000 0.727 380 K HN 0.565 nan 8.250 nan 0.000 0.458 381 S N 0.247 115.953 115.700 0.010 0.000 2.423 381 S HA -0.098 4.381 4.470 0.016 0.000 0.231 381 S C 1.810 176.301 174.600 -0.183 0.000 1.014 381 S CA 0.693 58.876 58.200 -0.029 0.000 0.965 381 S CB -0.217 63.040 63.200 0.094 0.000 0.785 381 S HN 0.125 nan 8.310 nan 0.000 0.495 382 I N 3.096 123.632 120.570 -0.058 0.000 2.233 382 I HA -0.037 4.143 4.170 0.016 0.000 0.243 382 I C 2.564 178.621 176.117 -0.100 0.000 1.093 382 I CA 1.082 62.355 61.300 -0.046 0.000 1.380 382 I CB -1.149 36.944 38.000 0.155 0.000 1.067 382 I HN 0.474 nan 8.210 nan 0.000 0.413 383 I N -1.369 119.133 120.570 -0.113 0.000 2.546 383 I HA -0.125 4.055 4.170 0.016 0.000 0.255 383 I C 2.004 178.054 176.117 -0.111 0.000 1.163 383 I CA 1.199 62.401 61.300 -0.162 0.000 1.457 383 I CB -0.625 37.212 38.000 -0.271 0.000 1.092 383 I HN 0.182 nan 8.210 nan 0.000 0.434 384 E N 1.970 122.093 120.200 -0.129 0.000 2.107 384 E HA -0.044 4.315 4.350 0.016 0.000 0.191 384 E C 2.380 178.897 176.600 -0.137 0.000 0.982 384 E CA 1.073 57.413 56.400 -0.100 0.000 0.809 384 E CB -0.176 29.477 29.700 -0.078 0.000 0.756 384 E HN 0.696 nan 8.360 nan 0.000 0.459 385 G N 1.241 109.827 108.800 -0.357 0.000 2.403 385 G HA2 -0.168 3.802 3.960 0.016 0.000 0.216 385 G HA3 -0.168 3.802 3.960 0.016 0.000 0.216 385 G C 1.674 176.548 174.900 -0.042 0.000 1.154 385 G CA 0.692 45.503 45.100 -0.482 0.000 0.784 385 G HN 0.310 nan 8.290 nan 0.000 0.538 386 A N 0.788 123.622 122.820 0.023 0.000 1.929 386 A HA 0.112 4.441 4.320 0.016 0.000 0.216 386 A C 2.525 180.300 177.584 0.319 0.000 1.176 386 A CA 1.876 54.057 52.037 0.240 0.000 0.628 386 A CB -0.386 18.734 19.000 0.200 0.000 0.816 386 A HN 0.255 nan 8.150 nan 0.000 0.444 387 S N -0.219 115.581 115.700 0.166 0.000 2.595 387 S HA -0.032 4.447 4.470 0.016 0.000 0.235 387 S C 1.573 176.260 174.600 0.145 0.000 0.974 387 S CA 0.837 59.132 58.200 0.158 0.000 0.942 387 S CB -0.094 63.151 63.200 0.076 0.000 0.766 387 S HN 0.575 nan 8.310 nan 0.000 0.536 388 K N 0.676 121.165 120.400 0.148 0.000 2.305 388 K HA 0.058 4.388 4.320 0.016 0.000 0.199 388 K C 0.580 177.242 176.600 0.104 0.000 1.047 388 K CA 0.801 57.159 56.287 0.119 0.000 0.976 388 K CB 0.147 32.726 32.500 0.131 0.000 0.765 388 K HN 0.263 nan 8.250 nan 0.000 0.474 389 D N -1.075 119.412 120.400 0.145 0.000 2.479 389 D HA 0.117 4.767 4.640 0.016 0.000 0.216 389 D C -0.328 175.822 176.300 -0.250 0.000 1.110 389 D CA 0.275 54.246 54.000 -0.048 0.000 0.841 389 D CB 0.650 41.427 40.800 -0.038 0.000 1.040 389 D HN -0.058 nan 8.370 nan 0.000 0.505 390 F N 0.300 120.360 119.950 0.184 0.000 2.563 390 F HA 0.409 4.945 4.527 0.015 0.000 0.316 390 F C 0.493 176.389 175.800 0.159 0.000 1.076 390 F CA -0.809 57.311 58.000 0.201 0.000 0.921 390 F CB 2.355 41.521 39.000 0.277 0.000 1.209 390 F HN -0.419 nan 8.300 nan 0.000 0.462 391 T N 0.415 115.186 114.554 0.361 0.000 2.906 391 T HA 0.797 5.157 4.350 0.016 0.000 0.295 391 T C -1.019 173.835 174.700 0.255 0.000 1.075 391 T CA -0.449 61.795 62.100 0.240 0.000 1.005 391 T CB 1.514 70.487 68.868 0.174 0.000 1.136 391 T HN 0.870 nan 8.240 nan 0.000 0.498 392 S N 2.064 117.872 115.700 0.180 0.000 2.579 392 S HA 0.820 5.299 4.470 0.016 0.000 0.272 392 S C -1.773 172.891 174.600 0.106 0.000 1.141 392 S CA -0.883 57.413 58.200 0.159 0.000 0.843 392 S CB 2.215 65.502 63.200 0.145 0.000 1.122 392 S HN 0.730 nan 8.310 nan 0.000 0.468 393 E N 0.772 121.028 120.200 0.094 0.000 2.308 393 E HA 0.372 4.732 4.350 0.016 0.000 0.275 393 E C -1.277 175.351 176.600 0.047 0.000 0.890 393 E CA -0.547 55.890 56.400 0.062 0.000 0.754 393 E CB 2.665 32.402 29.700 0.062 0.000 1.207 393 E HN 0.725 nan 8.360 nan 0.000 0.426 394 R N 1.730 122.245 120.500 0.026 0.000 2.346 394 R HA 0.534 4.884 4.340 0.016 0.000 0.311 394 R C -1.156 175.147 176.300 0.006 0.000 0.983 394 R CA -0.464 55.643 56.100 0.012 0.000 0.880 394 R CB 0.970 31.270 30.300 -0.001 0.000 1.100 394 R HN 0.217 nan 8.270 nan 0.000 0.453 395 V N 4.321 124.235 119.914 0.001 0.000 2.444 395 V HA 0.237 4.366 4.120 0.016 0.000 0.294 395 V C 0.236 176.317 176.094 -0.021 0.000 1.022 395 V CA -0.756 61.540 62.300 -0.008 0.000 0.850 395 V CB 1.414 33.233 31.823 -0.006 0.000 0.992 395 V HN 1.006 nan 8.190 nan 0.000 0.426 396 S N 3.943 119.630 115.700 -0.021 0.000 2.624 396 S HA 0.231 4.710 4.470 0.016 0.000 0.263 396 S C 0.990 175.568 174.600 -0.036 0.000 1.287 396 S CA -0.440 57.744 58.200 -0.027 0.000 0.990 396 S CB 0.632 63.818 63.200 -0.022 0.000 0.950 396 S HN 0.648 nan 8.310 nan 0.000 0.561 397 N N 1.380 120.056 118.700 -0.040 0.000 2.120 397 N HA -0.118 4.632 4.740 0.016 0.000 0.188 397 N C 1.505 176.991 175.510 -0.040 0.000 1.024 397 N CA 1.649 54.671 53.050 -0.048 0.000 0.852 397 N CB -0.692 37.768 38.487 -0.046 0.000 1.003 397 N HN 0.693 nan 8.380 nan 0.000 0.424 398 E N 1.448 121.630 120.200 -0.030 0.000 2.049 398 E HA -0.161 4.199 4.350 0.016 0.000 0.198 398 E C 1.847 178.435 176.600 -0.021 0.000 1.007 398 E CA 1.157 57.543 56.400 -0.024 0.000 0.809 398 E CB -0.324 29.365 29.700 -0.019 0.000 0.749 398 E HN 0.510 nan 8.360 nan 0.000 0.450 399 E N -0.098 120.090 120.200 -0.020 0.000 2.153 399 E HA -0.130 4.229 4.350 0.016 0.000 0.194 399 E C 1.958 178.547 176.600 -0.019 0.000 0.988 399 E CA 1.417 57.809 56.400 -0.015 0.000 0.811 399 E CB -0.117 29.575 29.700 -0.013 0.000 0.746 399 E HN 0.228 nan 8.360 nan 0.000 0.466 400 T N 0.233 114.768 114.554 -0.033 0.000 2.674 400 T HA -0.141 4.218 4.350 0.016 0.000 0.265 400 T C 2.152 176.827 174.700 -0.041 0.000 1.039 400 T CA 1.284 63.357 62.100 -0.045 0.000 1.150 400 T CB -0.264 68.558 68.868 -0.076 0.000 0.864 400 T HN 0.027 nan 8.240 nan 0.000 0.427 401 S N 0.441 116.117 115.700 -0.042 0.000 2.368 401 S HA -0.110 4.369 4.470 0.016 0.000 0.225 401 S C 2.155 176.744 174.600 -0.017 0.000 1.030 401 S CA 0.889 59.066 58.200 -0.038 0.000 0.999 401 S CB -0.301 62.876 63.200 -0.038 0.000 0.844 401 S HN 0.362 nan 8.310 nan 0.000 0.459 402 E N 0.570 120.766 120.200 -0.006 0.000 2.204 402 E HA -0.056 4.303 4.350 0.016 0.000 0.194 402 E C 2.099 178.714 176.600 0.025 0.000 0.989 402 E CA 0.886 57.295 56.400 0.014 0.000 0.824 402 E CB -0.618 29.089 29.700 0.011 0.000 0.756 402 E HN 0.441 nan 8.360 nan 0.000 0.477 403 T N 1.277 115.838 114.554 0.013 0.000 2.857 403 T HA -0.006 4.354 4.350 0.016 0.000 0.266 403 T C 2.065 176.784 174.700 0.032 0.000 1.048 403 T CA 0.536 62.649 62.100 0.022 0.000 1.139 403 T CB -0.064 68.812 68.868 0.014 0.000 0.874 403 T HN 0.129 nan 8.240 nan 0.000 0.455 404 I N 1.135 121.710 120.570 0.008 0.000 2.163 404 I HA -0.200 3.979 4.170 0.016 0.000 0.243 404 I C 2.620 178.743 176.117 0.009 0.000 1.085 404 I CA 1.391 62.686 61.300 -0.009 0.000 1.347 404 I CB -0.384 37.580 38.000 -0.060 0.000 1.044 404 I HN 0.206 nan 8.210 nan 0.000 0.408 405 K N 1.727 122.145 120.400 0.030 0.000 2.057 405 K HA -0.241 4.088 4.320 0.016 0.000 0.206 405 K C 2.263 178.964 176.600 0.168 0.000 1.050 405 K CA 1.570 57.922 56.287 0.109 0.000 0.935 405 K CB -0.058 32.540 32.500 0.164 0.000 0.715 405 K HN 0.128 nan 8.250 nan 0.000 0.439 406 K N 0.465 120.938 120.400 0.121 0.000 2.026 406 K HA -0.124 4.205 4.320 0.016 0.000 0.208 406 K C 2.023 178.687 176.600 0.106 0.000 1.048 406 K CA 1.351 57.704 56.287 0.110 0.000 0.929 406 K CB -0.010 32.531 32.500 0.068 0.000 0.713 406 K HN 0.117 nan 8.250 nan 0.000 0.439 407 I N 0.744 121.377 120.570 0.105 0.000 2.315 407 I HA -0.236 3.943 4.170 0.016 0.000 0.248 407 I C 2.222 178.425 176.117 0.142 0.000 1.117 407 I CA 1.162 62.534 61.300 0.120 0.000 1.404 407 I CB -1.189 36.901 38.000 0.150 0.000 1.071 407 I HN 0.243 nan 8.210 nan 0.000 0.419 408 Y N 2.195 122.490 120.300 -0.010 0.000 2.128 408 Y HA -0.247 4.312 4.550 0.016 0.000 0.284 408 Y C 2.559 178.467 175.900 0.013 0.000 1.154 408 Y CA 1.947 60.015 58.100 -0.054 0.000 1.149 408 Y CB -0.112 38.168 38.460 -0.301 0.000 0.976 408 Y HN 0.260 nan 8.280 nan 0.000 0.505 409 E N -1.396 118.852 120.200 0.080 0.000 2.033 409 E HA -0.170 4.190 4.350 0.016 0.000 0.189 409 E C 2.407 179.005 176.600 -0.004 0.000 0.979 409 E CA 1.165 57.612 56.400 0.078 0.000 0.802 409 E CB -0.376 29.458 29.700 0.225 0.000 0.763 409 E HN 0.311 nan 8.360 nan 0.000 0.449 410 S N 1.228 116.943 115.700 0.026 0.000 2.382 410 S HA -0.103 4.377 4.470 0.016 0.000 0.228 410 S C 1.050 175.632 174.600 -0.030 0.000 1.027 410 S CA 0.743 58.945 58.200 0.003 0.000 0.991 410 S CB -0.321 62.893 63.200 0.025 0.000 0.823 410 S HN 0.315 nan 8.310 nan 0.000 0.469 411 S N 0.124 115.807 115.700 -0.028 0.000 2.559 411 S HA 0.163 4.642 4.470 0.016 0.000 0.282 411 S C 0.774 175.318 174.600 -0.093 0.000 1.336 411 S CA -0.121 58.057 58.200 -0.037 0.000 1.037 411 S CB 1.282 64.502 63.200 0.033 0.000 0.853 411 S HN 0.209 nan 8.310 nan 0.000 0.523 412 V N 0.725 120.591 119.914 -0.079 0.000 3.229 412 V HA 0.235 4.365 4.120 0.016 0.000 0.239 412 V C -0.135 175.916 176.094 -0.072 0.000 1.390 412 V CA 0.036 62.287 62.300 -0.082 0.000 1.231 412 V CB -0.065 31.722 31.823 -0.060 0.000 1.025 412 V HN 0.864 nan 8.190 nan 0.000 0.461 413 N N 2.184 120.840 118.700 -0.072 0.000 2.746 413 N HA 0.385 5.134 4.740 0.016 0.000 0.250 413 N C -2.941 172.501 175.510 -0.113 0.000 1.146 413 N CA -0.700 52.309 53.050 -0.068 0.000 0.828 413 N CB 2.074 40.527 38.487 -0.057 0.000 1.158 413 N HN 0.337 nan 8.380 nan 0.000 0.519 414 P HA 0.354 nan 4.420 nan 0.000 0.284 414 P C -0.378 176.911 177.300 -0.019 0.000 1.287 414 P CA -0.602 62.494 63.100 -0.007 0.000 0.824 414 P CB 1.978 33.719 31.700 0.068 0.000 1.180 415 K N -0.379 119.980 120.400 -0.069 0.000 2.326 415 K HA 0.097 4.426 4.320 0.016 0.000 0.275 415 K C -0.042 176.441 176.600 -0.195 0.000 1.018 415 K CA 0.239 56.393 56.287 -0.222 0.000 0.962 415 K CB -0.695 31.630 32.500 -0.291 0.000 0.953 415 K HN 0.541 nan 8.250 nan 0.000 0.475 416 H N 0.176 119.101 119.070 -0.240 0.000 2.756 416 H HA -0.257 4.309 4.556 0.016 0.000 0.315 416 H C -1.155 174.133 175.328 -0.067 0.000 1.210 416 H CA 0.255 55.998 56.048 -0.510 0.000 1.150 416 H CB -1.510 27.898 29.762 -0.589 0.000 1.463 416 H HN 0.411 nan 8.280 nan 0.000 0.427 417 Y N 1.140 121.449 120.300 0.015 0.000 2.465 417 Y HA 0.275 4.835 4.550 0.016 0.000 0.331 417 Y C 0.315 176.324 175.900 0.182 0.000 1.102 417 Y CA -0.615 57.542 58.100 0.096 0.000 1.358 417 Y CB 0.291 38.786 38.460 0.059 0.000 1.213 417 Y HN 0.234 nan 8.280 nan 0.000 0.525 418 I N 7.763 128.174 120.570 -0.266 0.000 2.359 418 I HA 0.250 4.429 4.170 0.016 0.000 0.294 418 I C -0.710 175.168 176.117 -0.399 0.000 0.987 418 I CA -0.512 60.676 61.300 -0.187 0.000 1.225 418 I CB 0.973 38.928 38.000 -0.076 0.000 1.366 418 I HN 0.426 nan 8.210 nan 0.000 0.466 419 L N 5.013 126.118 121.223 -0.195 0.000 2.325 419 L HA 0.407 4.757 4.340 0.016 0.000 0.278 419 L C -0.186 176.642 176.870 -0.070 0.000 1.023 419 L CA -0.847 53.916 54.840 -0.128 0.000 0.811 419 L CB 1.663 43.719 42.059 -0.004 0.000 1.249 419 L HN 0.612 nan 8.230 nan 0.000 0.431 420 D N 3.165 123.549 120.400 -0.026 0.000 2.344 420 D HA 0.166 4.816 4.640 0.016 0.000 0.244 420 D C -1.700 174.614 176.300 0.024 0.000 1.134 420 D CA -1.370 52.664 54.000 0.057 0.000 0.930 420 D CB 1.092 41.987 40.800 0.158 0.000 1.175 420 D HN 0.243 nan 8.370 nan 0.000 0.437 421 P HA -0.217 nan 4.420 nan 0.000 0.218 421 P C 0.628 177.811 177.300 -0.197 0.000 1.148 421 P CA 1.577 64.583 63.100 -0.156 0.000 0.822 421 P CB -0.057 31.483 31.700 -0.267 0.000 0.784 422 H N -0.325 118.638 119.070 -0.179 0.000 2.357 422 H HA -0.048 4.518 4.556 0.016 0.000 0.301 422 H C 2.115 177.428 175.328 -0.025 0.000 1.082 422 H CA 2.211 58.192 56.048 -0.111 0.000 1.342 422 H CB -1.395 28.297 29.762 -0.118 0.000 1.389 422 H HN 0.108 nan 8.280 nan 0.000 0.511 423 T N 0.414 115.050 114.554 0.135 0.000 2.777 423 T HA -0.137 4.222 4.350 0.016 0.000 0.266 423 T C 2.385 177.133 174.700 0.080 0.000 1.040 423 T CA 1.069 63.241 62.100 0.120 0.000 1.141 423 T CB -0.520 68.440 68.868 0.152 0.000 0.868 423 T HN 0.494 nan 8.240 nan 0.000 0.444 424 A N 1.335 124.181 122.820 0.043 0.000 1.873 424 A HA -0.115 4.214 4.320 0.016 0.000 0.218 424 A C 2.595 180.187 177.584 0.013 0.000 1.193 424 A CA 1.715 53.764 52.037 0.020 0.000 0.629 424 A CB -1.282 17.708 19.000 -0.017 0.000 0.826 424 A HN 0.336 nan 8.150 nan 0.000 0.447 425 V N -0.151 119.758 119.914 -0.009 0.000 2.324 425 V HA -0.267 3.862 4.120 0.016 0.000 0.250 425 V C 2.724 178.837 176.094 0.031 0.000 1.060 425 V CA 2.211 64.508 62.300 -0.004 0.000 1.042 425 V CB -1.360 30.450 31.823 -0.022 0.000 0.650 425 V HN 0.670 nan 8.190 nan 0.000 0.450 426 G N -0.982 107.849 108.800 0.052 0.000 2.403 426 G HA2 -0.139 3.831 3.960 0.016 0.000 0.216 426 G HA3 -0.139 3.831 3.960 0.016 0.000 0.216 426 G C 1.589 176.530 174.900 0.069 0.000 1.154 426 G CA 0.994 46.138 45.100 0.074 0.000 0.784 426 G HN 0.411 nan 8.290 nan 0.000 0.538 427 V N 0.121 120.073 119.914 0.062 0.000 2.548 427 V HA -0.130 3.999 4.120 0.016 0.000 0.249 427 V C 2.854 178.962 176.094 0.022 0.000 1.055 427 V CA 1.341 63.672 62.300 0.051 0.000 1.065 427 V CB -0.238 31.627 31.823 0.070 0.000 0.681 427 V HN 0.566 nan 8.190 nan 0.000 0.462 428 C N 0.655 119.969 119.300 0.022 0.000 2.432 428 C HA -0.129 4.341 4.460 0.016 0.000 0.277 428 C C 3.101 178.094 174.990 0.006 0.000 1.249 428 C CA 1.115 60.138 59.018 0.008 0.000 1.725 428 C CB -1.107 26.637 27.740 0.007 0.000 2.028 428 C HN 0.572 nan 8.230 nan 0.000 0.477 429 A N -0.400 122.434 122.820 0.024 0.000 1.902 429 A HA -0.126 4.203 4.320 0.016 0.000 0.217 429 A C 2.277 179.875 177.584 0.022 0.000 1.181 429 A CA 2.563 54.622 52.037 0.035 0.000 0.623 429 A CB -1.352 17.687 19.000 0.066 0.000 0.818 429 A HN 0.640 nan 8.150 nan 0.000 0.443 430 T N 0.018 114.584 114.554 0.020 0.000 2.720 430 T HA -0.176 4.184 4.350 0.016 0.000 0.268 430 T C 1.767 176.371 174.700 -0.160 0.000 1.037 430 T CA 1.739 63.825 62.100 -0.024 0.000 1.144 430 T CB -0.281 68.585 68.868 -0.003 0.000 0.864 430 T HN 0.638 nan 8.240 nan 0.000 0.444 431 E N 0.566 120.696 120.200 -0.116 0.000 2.106 431 E HA -0.071 4.288 4.350 0.016 0.000 0.192 431 E C 2.591 179.121 176.600 -0.118 0.000 0.984 431 E CA 0.653 56.968 56.400 -0.140 0.000 0.806 431 E CB -0.070 29.583 29.700 -0.080 0.000 0.750 431 E HN 0.411 nan 8.360 nan 0.000 0.458 432 R N 0.379 120.840 120.500 -0.065 0.000 2.096 432 R HA -0.113 4.236 4.340 0.016 0.000 0.235 432 R C 2.436 178.709 176.300 -0.045 0.000 1.127 432 R CA 0.871 56.948 56.100 -0.039 0.000 0.968 432 R CB -0.258 30.037 30.300 -0.008 0.000 0.861 432 R HN 0.181 nan 8.270 nan 0.000 0.440 433 L N 0.316 121.506 121.223 -0.055 0.000 2.056 433 L HA -0.147 4.202 4.340 0.016 0.000 0.207 433 L C 2.360 179.170 176.870 -0.101 0.000 1.078 433 L CA 1.125 55.955 54.840 -0.017 0.000 0.749 433 L CB -0.309 41.801 42.059 0.085 0.000 0.901 433 L HN 0.164 nan 8.230 nan 0.000 0.433 434 I N -0.158 120.196 120.570 -0.359 0.000 2.208 434 I HA -0.318 3.861 4.170 0.016 0.000 0.245 434 I C 2.797 178.828 176.117 -0.145 0.000 1.097 434 I CA 1.202 62.248 61.300 -0.423 0.000 1.363 434 I CB -0.472 37.218 38.000 -0.516 0.000 1.051 434 I HN 0.229 nan 8.210 nan 0.000 0.413 435 A N 1.794 124.548 122.820 -0.111 0.000 1.877 435 A HA -0.225 4.105 4.320 0.016 0.000 0.216 435 A C 2.207 179.779 177.584 -0.020 0.000 1.186 435 A CA 2.068 54.072 52.037 -0.054 0.000 0.620 435 A CB -0.469 18.504 19.000 -0.045 0.000 0.822 435 A HN 0.553 nan 8.150 nan 0.000 0.443 436 K N -1.393 119.004 120.400 -0.006 0.000 2.374 436 K HA 0.123 4.452 4.320 0.016 0.000 0.196 436 K C 0.150 176.773 176.600 0.038 0.000 1.023 436 K CA 0.710 57.006 56.287 0.016 0.000 1.103 436 K CB 0.122 32.633 32.500 0.018 0.000 0.848 436 K HN 0.135 nan 8.250 nan 0.000 0.528 437 D N 2.209 122.645 120.400 0.061 0.000 2.234 437 D HA -0.051 4.599 4.640 0.016 0.000 0.205 437 D C -0.244 176.098 176.300 0.069 0.000 0.962 437 D CA 0.494 54.551 54.000 0.094 0.000 0.855 437 D CB -0.243 40.675 40.800 0.196 0.000 0.951 437 D HN 0.333 nan 8.370 nan 0.000 0.500 438 N N 0.361 119.093 118.700 0.053 0.000 2.747 438 N HA -0.194 4.555 4.740 0.016 0.000 0.249 438 N C -0.960 174.576 175.510 0.042 0.000 1.107 438 N CA 0.575 53.648 53.050 0.037 0.000 0.707 438 N CB -0.509 37.994 38.487 0.027 0.000 1.054 438 N HN 0.087 nan 8.380 nan 0.000 0.555 439 D N -0.068 120.373 120.400 0.067 0.000 2.411 439 D HA 0.117 4.766 4.640 0.016 0.000 0.239 439 D C 0.295 176.651 176.300 0.093 0.000 1.307 439 D CA -0.453 53.582 54.000 0.058 0.000 0.930 439 D CB 0.537 41.360 40.800 0.038 0.000 1.395 439 D HN -0.001 nan 8.370 nan 0.000 0.536 440 K N 0.206 120.649 120.400 0.072 0.000 2.555 440 K HA -0.039 4.291 4.320 0.016 0.000 0.193 440 K C 1.621 178.259 176.600 0.062 0.000 1.032 440 K CA 0.446 56.785 56.287 0.087 0.000 1.004 440 K CB 0.242 32.766 32.500 0.039 0.000 0.804 440 K HN 0.342 nan 8.250 nan 0.000 0.496 441 S N 0.601 116.318 115.700 0.028 0.000 2.461 441 S HA -0.011 4.469 4.470 0.016 0.000 0.228 441 S C 1.024 175.604 174.600 -0.034 0.000 1.005 441 S CA -0.083 58.116 58.200 -0.002 0.000 0.942 441 S CB -0.336 62.856 63.200 -0.013 0.000 0.776 441 S HN 0.132 nan 8.310 nan 0.000 0.514 442 I N 2.759 123.297 120.570 -0.054 0.000 2.710 442 I HA 0.019 4.199 4.170 0.016 0.000 0.286 442 I C 0.142 176.088 176.117 -0.286 0.000 1.181 442 I CA 0.036 61.198 61.300 -0.230 0.000 1.430 442 I CB 0.434 38.183 38.000 -0.418 0.000 1.367 442 I HN 0.291 nan 8.210 nan 0.000 0.577 443 Q N 6.747 126.353 119.800 -0.324 0.000 2.377 443 Q HA 0.254 4.603 4.340 0.016 0.000 0.249 443 Q C -1.221 174.532 176.000 -0.411 0.000 1.005 443 Q CA -0.239 55.421 55.803 -0.238 0.000 0.912 443 Q CB 0.612 29.294 28.738 -0.094 0.000 1.223 443 Q HN 0.357 nan 8.270 nan 0.000 0.459 444 Y N 2.154 122.264 120.300 -0.316 0.000 2.350 444 Y HA 0.341 4.901 4.550 0.016 0.000 0.340 444 Y C 0.566 176.337 175.900 -0.215 0.000 1.006 444 Y CA -0.406 57.550 58.100 -0.239 0.000 1.166 444 Y CB 0.893 39.243 38.460 -0.183 0.000 1.168 444 Y HN 0.419 nan 8.280 nan 0.000 0.502 445 I N 2.950 123.493 120.570 -0.045 0.000 2.359 445 I HA 0.190 4.370 4.170 0.016 0.000 0.284 445 I C -0.187 176.021 176.117 0.152 0.000 1.018 445 I CA -0.364 60.963 61.300 0.045 0.000 1.173 445 I CB 1.147 39.096 38.000 -0.085 0.000 1.326 445 I HN 0.470 nan 8.210 nan 0.000 0.462 446 S N 7.157 122.948 115.700 0.152 0.000 2.457 446 S HA 0.506 4.986 4.470 0.016 0.000 0.289 446 S C -0.196 174.484 174.600 0.133 0.000 1.163 446 S CA -0.711 57.581 58.200 0.152 0.000 1.078 446 S CB 0.576 63.849 63.200 0.121 0.000 0.987 446 S HN 0.364 nan 8.310 nan 0.000 0.482 447 L N 4.160 125.448 121.223 0.107 0.000 2.361 447 L HA 0.288 4.637 4.340 0.016 0.000 0.278 447 L C 0.640 177.522 176.870 0.021 0.000 1.113 447 L CA -0.192 54.656 54.840 0.013 0.000 0.849 447 L CB 1.097 43.108 42.059 -0.080 0.000 1.155 447 L HN 0.578 nan 8.230 nan 0.000 0.452 448 S N 1.412 117.135 115.700 0.037 0.000 2.423 448 S HA 0.205 4.684 4.470 0.016 0.000 0.317 448 S C 1.121 175.816 174.600 0.159 0.000 1.065 448 S CA -0.604 57.694 58.200 0.164 0.000 1.111 448 S CB 0.535 63.921 63.200 0.311 0.000 0.968 448 S HN 0.765 nan 8.310 nan 0.000 0.474 449 T N 1.853 116.499 114.554 0.152 0.000 3.081 449 T HA 0.507 4.867 4.350 0.016 0.000 0.255 449 T C 0.462 175.400 174.700 0.398 0.000 1.113 449 T CA 0.281 62.510 62.100 0.215 0.000 1.082 449 T CB 0.095 69.020 68.868 0.094 0.000 0.939 449 T HN 0.697 nan 8.240 nan 0.000 0.506 450 A N 0.737 123.787 122.820 0.383 0.000 2.547 450 A HA 0.534 4.864 4.320 0.016 0.000 0.297 450 A C -0.866 176.790 177.584 0.121 0.000 1.056 450 A CA -0.849 51.390 52.037 0.338 0.000 0.688 450 A CB 0.840 20.054 19.000 0.357 0.000 1.282 450 A HN 0.417 nan 8.150 nan 0.000 0.400 451 H N 2.728 121.658 119.070 -0.233 0.000 2.815 451 H HA 0.168 4.733 4.556 0.016 0.000 0.350 451 H C -1.813 173.349 175.328 -0.277 0.000 1.080 451 H CA -0.901 54.685 56.048 -0.770 0.000 1.433 451 H CB 1.390 30.855 29.762 -0.496 0.000 1.432 451 H HN 0.283 nan 8.280 nan 0.000 0.592 452 P HA -0.163 nan 4.420 nan 0.000 0.217 452 P C 1.010 178.440 177.300 0.217 0.000 1.148 452 P CA 2.145 65.235 63.100 -0.018 0.000 0.834 452 P CB 0.018 31.625 31.700 -0.154 0.000 0.783 453 A N -0.470 122.552 122.820 0.337 0.000 2.070 453 A HA -0.178 4.152 4.320 0.016 0.000 0.220 453 A C 1.954 179.554 177.584 0.027 0.000 1.159 453 A CA 1.349 53.506 52.037 0.199 0.000 0.656 453 A CB -0.780 18.139 19.000 -0.134 0.000 0.800 453 A HN 0.079 nan 8.150 nan 0.000 0.453 454 K N -1.257 119.094 120.400 -0.082 0.000 2.366 454 K HA 0.058 4.387 4.320 0.016 0.000 0.198 454 K C -0.739 175.308 176.600 -0.921 0.000 1.044 454 K CA 0.586 56.589 56.287 -0.473 0.000 0.973 454 K CB -0.116 32.100 32.500 -0.473 0.000 0.767 454 K HN 0.545 nan 8.250 nan 0.000 0.475 455 F N -0.500 119.475 119.950 0.042 0.000 2.794 455 F HA 0.304 4.840 4.527 0.015 0.000 0.353 455 F C 0.965 176.751 175.800 -0.023 0.000 1.371 455 F CA -0.638 57.373 58.000 0.018 0.000 1.173 455 F CB 0.607 39.650 39.000 0.071 0.000 1.693 455 F HN -0.207 nan 8.300 nan 0.000 0.606 456 A N 0.207 123.003 122.820 -0.039 0.000 1.865 456 A HA -0.181 4.148 4.320 0.016 0.000 0.217 456 A C 2.054 179.524 177.584 -0.189 0.000 1.191 456 A CA 2.211 54.091 52.037 -0.261 0.000 0.623 456 A CB -0.385 18.141 19.000 -0.790 0.000 0.826 456 A HN 0.483 nan 8.150 nan 0.000 0.444 457 D N 0.018 120.335 120.400 -0.138 0.000 2.154 457 D HA -0.195 4.454 4.640 0.016 0.000 0.190 457 D C 2.226 178.491 176.300 -0.059 0.000 1.003 457 D CA 1.999 55.944 54.000 -0.092 0.000 0.849 457 D CB -0.549 40.221 40.800 -0.051 0.000 0.942 457 D HN 0.443 nan 8.370 nan 0.000 0.446 458 A N 0.306 123.118 122.820 -0.014 0.000 1.877 458 A HA -0.147 4.182 4.320 0.016 0.000 0.216 458 A C 2.586 180.133 177.584 -0.062 0.000 1.186 458 A CA 1.712 53.730 52.037 -0.031 0.000 0.620 458 A CB -0.772 18.216 19.000 -0.019 0.000 0.822 458 A HN 0.170 nan 8.150 nan 0.000 0.443 459 V N 0.669 120.556 119.914 -0.044 0.000 2.295 459 V HA -0.307 3.823 4.120 0.016 0.000 0.246 459 V C 2.185 178.162 176.094 -0.195 0.000 1.049 459 V CA 2.291 64.534 62.300 -0.095 0.000 1.024 459 V CB -1.292 30.544 31.823 0.021 0.000 0.648 459 V HN 0.635 nan 8.190 nan 0.000 0.447 460 N N 0.755 119.389 118.700 -0.110 0.000 2.058 460 N HA -0.182 4.568 4.740 0.016 0.000 0.191 460 N C 1.635 177.072 175.510 -0.122 0.000 1.037 460 N CA 1.492 54.495 53.050 -0.079 0.000 0.848 460 N CB -0.255 38.201 38.487 -0.052 0.000 1.021 460 N HN 0.453 nan 8.380 nan 0.000 0.422 461 N N 0.633 119.276 118.700 -0.095 0.000 2.348 461 N HA -0.096 4.653 4.740 0.016 0.000 0.185 461 N C 1.161 176.620 175.510 -0.084 0.000 1.019 461 N CA 0.748 53.753 53.050 -0.074 0.000 0.880 461 N CB -0.165 38.286 38.487 -0.059 0.000 0.965 461 N HN 0.282 nan 8.380 nan 0.000 0.437 462 A N -0.254 122.490 122.820 -0.127 0.000 2.063 462 A HA 0.230 4.560 4.320 0.016 0.000 0.211 462 A C 1.700 179.211 177.584 -0.123 0.000 1.177 462 A CA 0.163 52.136 52.037 -0.107 0.000 0.759 462 A CB 0.137 19.070 19.000 -0.111 0.000 0.857 462 A HN 0.174 nan 8.150 nan 0.000 0.468 463 L N 0.626 121.649 121.223 -0.334 0.000 2.769 463 L HA 0.073 4.423 4.340 0.016 0.000 0.240 463 L C 2.023 178.769 176.870 -0.206 0.000 1.163 463 L CA 0.643 55.193 54.840 -0.484 0.000 0.962 463 L CB 0.181 41.349 42.059 -1.485 0.000 1.258 463 L HN 0.465 nan 8.230 nan 0.000 0.513 464 S N -0.410 115.246 115.700 -0.072 0.000 2.402 464 S HA -0.098 4.381 4.470 0.016 0.000 0.229 464 S C 1.835 176.470 174.600 0.059 0.000 1.021 464 S CA 0.911 59.137 58.200 0.044 0.000 0.974 464 S CB -0.575 62.631 63.200 0.010 0.000 0.800 464 S HN 0.428 nan 8.310 nan 0.000 0.484 465 G N 0.380 109.181 108.800 0.001 0.000 3.094 465 G HA2 0.324 4.294 3.960 0.016 0.000 0.208 465 G HA3 0.324 4.294 3.960 0.016 0.000 0.208 465 G C -0.355 174.288 174.900 -0.428 0.000 1.189 465 G CA -0.239 44.740 45.100 -0.202 0.000 0.856 465 G HN 0.443 nan 8.290 nan 0.000 0.510 466 F N -0.288 119.670 119.950 0.014 0.000 2.539 466 F HA 0.286 4.823 4.527 0.016 0.000 0.318 466 F C 1.316 177.174 175.800 0.096 0.000 1.135 466 F CA -1.000 57.044 58.000 0.074 0.000 0.915 466 F CB 1.985 41.058 39.000 0.121 0.000 1.176 466 F HN 0.030 nan 8.300 nan 0.000 0.440 467 S N 0.966 116.792 115.700 0.211 0.000 2.419 467 S HA -0.195 4.284 4.470 0.016 0.000 0.233 467 S C 1.522 176.215 174.600 0.154 0.000 1.016 467 S CA 1.375 59.662 58.200 0.146 0.000 0.974 467 S CB -0.447 62.809 63.200 0.093 0.000 0.786 467 S HN 0.766 nan 8.310 nan 0.000 0.492 468 N N 0.513 119.330 118.700 0.195 0.000 2.300 468 N HA -0.113 4.637 4.740 0.016 0.000 0.179 468 N C 0.619 176.210 175.510 0.135 0.000 1.016 468 N CA 0.200 53.328 53.050 0.130 0.000 0.876 468 N CB -0.897 37.636 38.487 0.076 0.000 0.979 468 N HN 0.549 nan 8.380 nan 0.000 0.432 469 Y N 2.266 122.613 120.300 0.078 0.000 2.712 469 Y HA 0.113 4.673 4.550 0.016 0.000 0.333 469 Y C -0.023 175.892 175.900 0.025 0.000 1.225 469 Y CA 0.037 58.146 58.100 0.015 0.000 1.499 469 Y CB 0.415 38.827 38.460 -0.080 0.000 1.288 469 Y HN 0.055 nan 8.280 nan 0.000 0.575 470 S N 7.241 122.400 115.700 -0.902 0.000 2.680 470 S HA 0.148 4.627 4.470 0.016 0.000 0.262 470 S C 0.185 174.326 174.600 -0.765 0.000 1.138 470 S CA -0.804 56.989 58.200 -0.679 0.000 1.072 470 S CB -0.313 62.721 63.200 -0.277 0.000 1.097 470 S HN 0.729 nan 8.310 nan 0.000 0.468 471 F N 4.778 124.199 119.950 -0.883 0.000 2.087 471 F HA -0.138 4.399 4.527 0.015 0.000 0.299 471 F C 1.792 177.449 175.800 -0.238 0.000 1.100 471 F CA 2.564 60.315 58.000 -0.415 0.000 1.226 471 F CB -0.161 38.753 39.000 -0.144 0.000 0.983 471 F HN 0.764 nan 8.300 nan 0.000 0.479 472 E N -0.260 119.787 120.200 -0.255 0.000 2.204 472 E HA -0.182 4.177 4.350 0.016 0.000 0.194 472 E C 2.017 178.460 176.600 -0.262 0.000 0.989 472 E CA 1.383 57.611 56.400 -0.287 0.000 0.824 472 E CB -0.117 29.515 29.700 -0.114 0.000 0.756 472 E HN 0.486 nan 8.360 nan 0.000 0.477 473 K N 0.082 120.345 120.400 -0.228 0.000 2.242 473 K HA -0.001 4.328 4.320 0.016 0.000 0.200 473 K C 0.909 177.422 176.600 -0.144 0.000 1.050 473 K CA 0.838 57.029 56.287 -0.160 0.000 0.981 473 K CB 0.445 32.874 32.500 -0.118 0.000 0.795 473 K HN 0.050 nan 8.250 nan 0.000 0.477 474 D N -0.183 120.108 120.400 -0.181 0.000 2.423 474 D HA 0.018 4.667 4.640 0.016 0.000 0.208 474 D C 1.542 177.788 176.300 -0.091 0.000 1.068 474 D CA 0.447 54.397 54.000 -0.084 0.000 0.860 474 D CB 0.861 41.664 40.800 0.006 0.000 0.992 474 D HN -0.059 nan 8.370 nan 0.000 0.504 475 V N 0.384 120.155 119.914 -0.239 0.000 3.001 475 V HA 0.092 4.222 4.120 0.016 0.000 0.228 475 V C 0.569 176.446 176.094 -0.361 0.000 1.204 475 V CA -0.295 61.859 62.300 -0.244 0.000 1.247 475 V CB 0.171 31.863 31.823 -0.217 0.000 1.093 475 V HN 0.025 nan 8.190 nan 0.000 0.504 476 L N 3.747 124.482 121.223 -0.813 0.000 2.700 476 L HA 0.127 4.477 4.340 0.016 0.000 0.276 476 L C -2.437 174.201 176.870 -0.385 0.000 1.200 476 L CA -0.730 53.705 54.840 -0.676 0.000 0.951 476 L CB -0.391 41.213 42.059 -0.759 0.000 1.226 476 L HN 0.141 nan 8.230 nan 0.000 0.489 477 P HA 0.196 nan 4.420 nan 0.000 0.279 477 P C 0.052 177.218 177.300 -0.223 0.000 1.239 477 P CA -0.451 62.484 63.100 -0.275 0.000 0.789 477 P CB 0.859 32.319 31.700 -0.400 0.000 0.933 478 E N 1.450 121.574 120.200 -0.127 0.000 2.065 478 E HA -0.275 4.084 4.350 0.016 0.000 0.201 478 E C 1.616 178.159 176.600 -0.094 0.000 1.016 478 E CA 1.581 57.925 56.400 -0.094 0.000 0.818 478 E CB -0.715 28.957 29.700 -0.047 0.000 0.749 478 E HN 0.629 nan 8.360 nan 0.000 0.453 479 E N 0.312 120.471 120.200 -0.068 0.000 2.209 479 E HA -0.182 4.177 4.350 0.016 0.000 0.196 479 E C 1.682 178.209 176.600 -0.122 0.000 0.993 479 E CA 0.778 57.151 56.400 -0.045 0.000 0.819 479 E CB -0.051 29.679 29.700 0.049 0.000 0.745 479 E HN 0.288 nan 8.360 nan 0.000 0.477 480 L N 0.047 121.116 121.223 -0.255 0.000 2.509 480 L HA 0.000 4.350 4.340 0.016 0.000 0.222 480 L C 2.281 179.026 176.870 -0.208 0.000 1.123 480 L CA 0.282 54.930 54.840 -0.320 0.000 0.856 480 L CB 0.008 41.726 42.059 -0.568 0.000 0.985 480 L HN -0.013 nan 8.230 nan 0.000 0.456 481 K N 1.590 121.889 120.400 -0.168 0.000 2.167 481 K HA -0.151 4.179 4.320 0.016 0.000 0.203 481 K C 2.024 178.575 176.600 -0.081 0.000 1.052 481 K CA 1.181 57.397 56.287 -0.119 0.000 0.956 481 K CB 0.049 32.483 32.500 -0.112 0.000 0.735 481 K HN 0.297 nan 8.250 nan 0.000 0.451 482 K N 0.287 120.643 120.400 -0.073 0.000 2.211 482 K HA -0.075 4.254 4.320 0.016 0.000 0.203 482 K C 1.672 178.246 176.600 -0.043 0.000 1.050 482 K CA 0.822 57.080 56.287 -0.047 0.000 0.945 482 K CB -0.223 32.256 32.500 -0.035 0.000 0.732 482 K HN -0.041 nan 8.250 nan 0.000 0.451 483 L N 2.536 123.725 121.223 -0.057 0.000 1.963 483 L HA -0.234 4.115 4.340 0.016 0.000 0.220 483 L C 2.750 179.597 176.870 -0.039 0.000 1.076 483 L CA 2.603 57.414 54.840 -0.049 0.000 0.772 483 L CB -1.763 40.251 42.059 -0.074 0.000 0.892 483 L HN 0.555 nan 8.230 nan 0.000 0.435 484 S N -1.674 114.001 115.700 -0.042 0.000 2.493 484 S HA -0.153 4.327 4.470 0.016 0.000 0.243 484 S C 1.585 176.174 174.600 -0.020 0.000 0.991 484 S CA 1.411 59.594 58.200 -0.029 0.000 0.957 484 S CB -0.841 62.343 63.200 -0.027 0.000 0.756 484 S HN 0.649 nan 8.310 nan 0.000 0.521 485 T N -0.989 113.553 114.554 -0.021 0.000 3.092 485 T HA 0.450 4.809 4.350 0.016 0.000 0.258 485 T C 0.284 174.977 174.700 -0.012 0.000 1.031 485 T CA -0.606 61.485 62.100 -0.015 0.000 0.925 485 T CB -0.333 68.524 68.868 -0.017 0.000 1.036 485 T HN 0.323 nan 8.240 nan 0.000 0.544 486 L N 1.990 123.205 121.223 -0.013 0.000 2.352 486 L HA 0.522 4.872 4.340 0.016 0.000 0.269 486 L C 0.227 177.094 176.870 -0.006 0.000 1.034 486 L CA -1.457 53.377 54.840 -0.010 0.000 0.806 486 L CB 1.530 43.583 42.059 -0.011 0.000 1.244 486 L HN 0.259 nan 8.230 nan 0.000 0.447 487 K N 1.709 122.106 120.400 -0.005 0.000 2.412 487 K HA 0.215 4.544 4.320 0.016 0.000 0.284 487 K C -0.800 175.800 176.600 -0.001 0.000 1.046 487 K CA -0.297 55.990 56.287 0.000 0.000 0.999 487 K CB 0.392 32.892 32.500 -0.000 0.000 0.941 487 K HN 0.402 nan 8.250 nan 0.000 0.474 488 K N 2.567 122.972 120.400 0.008 0.000 2.118 488 K HA 0.084 4.413 4.320 0.016 0.000 0.264 488 K C -0.091 176.516 176.600 0.011 0.000 1.000 488 K CA -0.588 55.703 56.287 0.008 0.000 0.929 488 K CB 1.069 33.581 32.500 0.019 0.000 1.021 488 K HN 0.533 nan 8.250 nan 0.000 0.463 489 K N 3.696 124.097 120.400 0.002 0.000 3.082 489 K HA 0.120 4.449 4.320 0.016 0.000 0.203 489 K C -0.561 176.038 176.600 -0.001 0.000 1.177 489 K CA -0.348 55.940 56.287 0.001 0.000 1.041 489 K CB 0.140 32.630 32.500 -0.015 0.000 1.312 489 K HN 0.354 nan 8.250 nan 0.000 0.526 490 L N 1.595 122.819 121.223 0.001 0.000 2.456 490 L HA 0.175 4.525 4.340 0.016 0.000 0.246 490 L C -0.012 176.822 176.870 -0.060 0.000 1.238 490 L CA 0.697 55.496 54.840 -0.069 0.000 0.826 490 L CB 0.114 42.111 42.059 -0.104 0.000 1.150 490 L HN 0.322 nan 8.230 nan 0.000 0.514 491 K N 0.253 120.543 120.400 -0.183 0.000 2.556 491 K HA 0.280 4.610 4.320 0.016 0.000 0.322 491 K C -1.614 174.904 176.600 -0.137 0.000 1.420 491 K CA -0.067 56.189 56.287 -0.051 0.000 1.044 491 K CB -0.607 31.886 32.500 -0.013 0.000 1.427 491 K HN 0.121 nan 8.250 nan 0.000 0.509 492 F N 3.565 123.494 119.950 -0.034 0.000 2.450 492 F HA 0.453 4.989 4.527 0.016 0.000 0.339 492 F C 0.762 176.532 175.800 -0.050 0.000 1.146 492 F CA -0.407 57.558 58.000 -0.059 0.000 1.267 492 F CB 0.612 39.589 39.000 -0.038 0.000 1.178 492 F HN 0.206 nan 8.300 nan 0.000 0.585 493 I N 2.330 122.971 120.570 0.118 0.000 2.517 493 I HA 0.159 4.339 4.170 0.016 0.000 0.280 493 I C -0.276 175.878 176.117 0.062 0.000 1.061 493 I CA -0.730 60.604 61.300 0.057 0.000 1.091 493 I CB 0.976 38.974 38.000 -0.004 0.000 1.205 493 I HN 0.496 nan 8.210 nan 0.000 0.459 494 E N 4.571 124.809 120.200 0.063 0.000 2.360 494 E HA 0.496 4.855 4.350 0.016 0.000 0.269 494 E C 0.611 177.226 176.600 0.024 0.000 1.022 494 E CA 0.337 56.763 56.400 0.043 0.000 0.887 494 E CB 0.937 30.651 29.700 0.023 0.000 0.990 494 E HN 0.678 nan 8.360 nan 0.000 0.426 495 R N 1.116 121.628 120.500 0.021 0.000 1.082 495 R HA -0.091 4.258 4.340 0.016 0.000 0.424 495 R C 0.180 176.485 176.300 0.007 0.000 1.359 495 R CA 0.614 56.722 56.100 0.013 0.000 1.252 495 R CB -2.148 28.157 30.300 0.009 0.000 3.555 495 R HN 0.846 nan 8.270 nan 0.000 0.502 496 A N 1.472 124.294 122.820 0.004 0.000 3.065 496 A HA 0.496 4.825 4.320 0.016 0.000 0.262 496 A C 1.029 178.610 177.584 -0.005 0.000 1.901 496 A CA 1.073 53.108 52.037 -0.005 0.000 1.475 496 A CB -1.328 17.668 19.000 -0.007 0.000 0.984 496 A HN 2.273 nan 8.150 nan 0.000 0.618 497 D N 0.485 120.883 120.400 -0.002 0.000 2.422 497 D HA 0.392 5.042 4.640 0.016 0.000 0.227 497 D C 0.986 177.286 176.300 -0.001 0.000 1.190 497 D CA 0.086 54.086 54.000 0.001 0.000 0.905 497 D CB 0.472 41.274 40.800 0.004 0.000 1.034 497 D HN 0.249 nan 8.370 nan 0.000 0.507 498 V N 1.522 121.436 119.914 0.000 0.000 2.380 498 V HA -0.247 3.883 4.120 0.016 0.000 0.251 498 V C 2.687 178.794 176.094 0.022 0.000 1.063 498 V CA 2.231 64.533 62.300 0.003 0.000 1.055 498 V CB -0.382 31.447 31.823 0.010 0.000 0.657 498 V HN 0.772 nan 8.190 nan 0.000 0.455 499 E N 0.461 120.675 120.200 0.023 0.000 2.085 499 E HA -0.196 4.163 4.350 0.016 0.000 0.194 499 E C 2.025 178.639 176.600 0.023 0.000 0.994 499 E CA 1.566 57.983 56.400 0.028 0.000 0.801 499 E CB -0.344 29.366 29.700 0.016 0.000 0.743 499 E HN 0.579 nan 8.360 nan 0.000 0.453 500 L N -0.593 120.637 121.223 0.012 0.000 2.027 500 L HA -0.132 4.217 4.340 0.016 0.000 0.206 500 L C 2.452 179.323 176.870 0.002 0.000 1.074 500 L CA 0.858 55.703 54.840 0.007 0.000 0.745 500 L CB -0.472 41.590 42.059 0.005 0.000 0.898 500 L HN 0.085 nan 8.230 nan 0.000 0.433 501 V N 0.037 119.947 119.914 -0.006 0.000 2.324 501 V HA -0.339 3.790 4.120 0.016 0.000 0.250 501 V C 2.554 178.639 176.094 -0.016 0.000 1.060 501 V CA 1.818 64.102 62.300 -0.027 0.000 1.042 501 V CB -0.553 31.241 31.823 -0.049 0.000 0.650 501 V HN 0.354 nan 8.190 nan 0.000 0.450 502 K N 0.685 121.114 120.400 0.048 0.000 1.991 502 K HA -0.142 4.188 4.320 0.016 0.000 0.212 502 K C 1.983 178.624 176.600 0.069 0.000 1.049 502 K CA 1.771 58.158 56.287 0.166 0.000 0.932 502 K CB -0.552 32.069 32.500 0.202 0.000 0.717 502 K HN 0.485 nan 8.250 nan 0.000 0.441 503 N N 0.515 119.226 118.700 0.020 0.000 2.061 503 N HA -0.209 4.541 4.740 0.016 0.000 0.193 503 N C 1.745 177.242 175.510 -0.021 0.000 1.030 503 N CA 1.651 54.695 53.050 -0.010 0.000 0.856 503 N CB -0.506 37.977 38.487 -0.006 0.000 1.023 503 N HN 0.249 nan 8.380 nan 0.000 0.424 504 A N 1.938 124.745 122.820 -0.022 0.000 1.902 504 A HA -0.094 4.235 4.320 0.016 0.000 0.217 504 A C 2.201 179.734 177.584 -0.085 0.000 1.181 504 A CA 0.954 52.978 52.037 -0.021 0.000 0.623 504 A CB -0.451 18.546 19.000 -0.004 0.000 0.818 504 A HN 0.108 nan 8.150 nan 0.000 0.443 505 I N 0.498 120.939 120.570 -0.215 0.000 2.194 505 I HA -0.213 3.966 4.170 0.016 0.000 0.246 505 I C 2.250 178.184 176.117 -0.305 0.000 1.093 505 I CA 1.430 62.376 61.300 -0.590 0.000 1.355 505 I CB -1.605 36.108 38.000 -0.479 0.000 1.046 505 I HN 0.341 nan 8.210 nan 0.000 0.413 506 E N 1.102 121.245 120.200 -0.095 0.000 2.160 506 E HA -0.168 4.192 4.350 0.016 0.000 0.195 506 E C 0.741 177.340 176.600 -0.003 0.000 0.991 506 E CA 0.587 56.967 56.400 -0.034 0.000 0.810 506 E CB -0.403 29.263 29.700 -0.057 0.000 0.742 506 E HN 0.602 nan 8.360 nan 0.000 0.466 507 E N 1.345 121.548 120.200 0.005 0.000 1.865 507 E HA 0.060 4.419 4.350 0.016 0.000 0.269 507 E C 0.097 176.761 176.600 0.107 0.000 1.177 507 E CA 0.025 56.452 56.400 0.044 0.000 0.932 507 E CB 0.121 29.846 29.700 0.041 0.000 1.066 507 E HN 0.251 nan 8.360 nan 0.000 0.405 508 E N 2.294 122.565 120.200 0.117 0.000 2.562 508 E HA 0.045 4.404 4.350 0.016 0.000 0.214 508 E C 0.138 176.799 176.600 0.103 0.000 0.979 508 E CA -0.073 56.431 56.400 0.173 0.000 1.002 508 E CB -0.026 29.802 29.700 0.212 0.000 1.048 508 E HN 0.429 nan 8.360 nan 0.000 0.488 509 L N -2.335 118.931 121.223 0.071 0.000 3.839 509 L HA -0.373 3.976 4.340 0.016 0.000 0.416 509 L C 0.841 177.735 176.870 0.041 0.000 1.195 509 L CA 1.029 55.897 54.840 0.046 0.000 0.946 509 L CB -2.866 39.218 42.059 0.041 0.000 1.891 509 L HN 0.192 nan 8.230 nan 0.000 0.963 510 A N -3.774 119.074 122.820 0.047 0.000 2.066 510 A HA -0.350 3.980 4.320 0.016 0.000 0.231 510 A C 1.307 178.917 177.584 0.045 0.000 0.465 510 A CA 2.286 54.348 52.037 0.041 0.000 1.110 510 A CB -1.207 17.808 19.000 0.025 0.000 1.434 510 A HN 0.708 nan 8.150 nan 0.000 0.706 511 K N 0.000 120.423 120.400 0.038 0.000 2.780 511 K HA 0.000 4.329 4.320 0.016 0.000 0.191 511 K CA 0.000 56.306 56.287 0.031 0.000 0.838 511 K CB 0.000 32.512 32.500 0.020 0.000 1.064 511 K HN 0.000 nan 8.250 nan 0.000 0.543