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_A 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 0.000 177.284 177.300 -0.027 0.000 1.155 2 P CA 0.000 63.098 63.100 -0.004 0.000 0.800 2 P CB 0.000 31.707 31.700 0.011 0.000 0.726 3 N N -0.226 118.445 118.700 -0.047 0.000 2.643 3 N HA 0.558 5.299 4.740 0.003 0.000 0.305 3 N C 1.043 176.501 175.510 -0.086 0.000 1.283 3 N CA -0.268 52.746 53.050 -0.060 0.000 0.946 3 N CB -0.145 38.301 38.487 -0.067 0.000 1.149 3 N HN 0.359 nan 8.380 nan 0.000 0.600 4 A N -1.079 121.691 122.820 -0.084 0.000 2.225 4 A HA -0.025 4.297 4.320 0.003 0.000 0.215 4 A C 1.409 178.904 177.584 -0.148 0.000 1.164 4 A CA 1.050 53.030 52.037 -0.094 0.000 0.710 4 A CB -0.945 18.023 19.000 -0.053 0.000 0.780 4 A HN 0.591 nan 8.150 nan 0.000 0.473 5 S N -1.058 114.535 115.700 -0.179 0.000 2.511 5 S HA 0.060 4.532 4.470 0.003 0.000 0.214 5 S C 1.123 175.556 174.600 -0.279 0.000 0.997 5 S CA 0.065 58.113 58.200 -0.254 0.000 0.908 5 S CB 0.220 63.218 63.200 -0.336 0.000 0.803 5 S HN 0.752 nan 8.310 nan 0.000 0.504 6 Q N 0.759 120.435 119.800 -0.206 0.000 2.175 6 Q HA 0.364 4.706 4.340 0.003 0.000 0.225 6 Q C -0.702 175.248 176.000 -0.084 0.000 0.837 6 Q CA -0.040 55.719 55.803 -0.073 0.000 1.032 6 Q CB 1.064 29.801 28.738 -0.001 0.000 1.137 6 Q HN 0.132 nan 8.270 nan 0.000 0.483 7 V N 0.410 120.091 119.914 -0.389 0.000 2.914 7 V HA 0.516 4.637 4.120 0.003 0.000 0.314 7 V C -1.439 174.250 176.094 -0.675 0.000 1.084 7 V CA -0.779 61.354 62.300 -0.279 0.000 0.963 7 V CB 1.777 33.504 31.823 -0.161 0.000 1.025 7 V HN 0.131 nan 8.190 nan 0.000 0.432 8 Y N 3.045 123.255 120.300 -0.151 0.000 2.553 8 Y HA 0.806 5.357 4.550 0.002 0.000 0.347 8 Y C 0.154 175.944 175.900 -0.183 0.000 1.019 8 Y CA -1.000 56.969 58.100 -0.217 0.000 1.032 8 Y CB 1.975 40.247 38.460 -0.314 0.000 1.284 8 Y HN 0.666 nan 8.280 nan 0.000 0.466 9 R N -0.433 120.071 120.500 0.007 0.000 2.774 9 R HA 0.777 5.118 4.340 0.003 0.000 0.272 9 R C -1.219 175.145 176.300 0.106 0.000 1.000 9 R CA -1.022 55.098 56.100 0.035 0.000 0.906 9 R CB 1.899 32.146 30.300 -0.089 0.000 1.227 9 R HN 0.576 nan 8.270 nan 0.000 0.468 10 S N -0.062 115.704 115.700 0.109 0.000 2.545 10 S HA 0.037 4.508 4.470 0.003 0.000 0.275 10 S C 1.161 175.609 174.600 -0.254 0.000 1.299 10 S CA -0.029 58.111 58.200 -0.101 0.000 1.048 10 S CB 1.053 64.192 63.200 -0.101 0.000 0.938 10 S HN 0.703 nan 8.310 nan 0.000 0.496 11 T N 2.930 117.270 114.554 -0.357 0.000 2.946 11 T HA -0.063 4.289 4.350 0.003 0.000 0.271 11 T C 1.286 175.961 174.700 -0.041 0.000 1.104 11 T CA 0.956 62.837 62.100 -0.365 0.000 1.114 11 T CB -0.308 68.418 68.868 -0.236 0.000 0.867 11 T HN 0.749 nan 8.240 nan 0.000 0.513 12 R N 0.585 121.041 120.500 -0.073 0.000 2.365 12 R HA 0.330 4.671 4.340 0.003 0.000 0.223 12 R C 0.955 177.264 176.300 0.016 0.000 0.899 12 R CA -0.072 56.025 56.100 -0.005 0.000 1.059 12 R CB 0.440 30.715 30.300 -0.042 0.000 1.086 12 R HN 0.310 nan 8.270 nan 0.000 0.522 13 S N -0.127 115.581 115.700 0.013 0.000 2.564 13 S HA 0.116 4.587 4.470 0.003 0.000 0.278 13 S C 0.736 175.371 174.600 0.058 0.000 1.333 13 S CA -0.235 57.984 58.200 0.031 0.000 1.048 13 S CB 1.234 64.453 63.200 0.032 0.000 0.900 13 S HN 0.103 nan 8.310 nan 0.000 0.505 14 S N 2.366 118.089 115.700 0.038 0.000 2.629 14 S HA 0.230 4.702 4.470 0.003 0.000 0.236 14 S C 0.202 174.819 174.600 0.028 0.000 1.010 14 S CA -0.402 57.818 58.200 0.033 0.000 0.981 14 S CB 0.310 63.517 63.200 0.012 0.000 0.919 14 S HN 0.721 nan 8.310 nan 0.000 0.514 15 S N 2.009 117.727 115.700 0.029 0.000 2.554 15 S HA 0.376 4.848 4.470 0.003 0.000 0.278 15 S C -2.101 172.514 174.600 0.025 0.000 1.242 15 S CA -1.458 56.755 58.200 0.022 0.000 1.051 15 S CB 1.070 64.281 63.200 0.018 0.000 0.986 15 S HN -0.046 nan 8.310 nan 0.000 0.502 16 P HA 0.024 nan 4.420 nan 0.000 0.226 16 P C -0.420 176.885 177.300 0.009 0.000 1.153 16 P CA 0.795 63.904 63.100 0.015 0.000 0.777 16 P CB 0.098 31.802 31.700 0.008 0.000 0.794 17 K N 0.293 120.697 120.400 0.007 0.000 2.355 17 K HA 0.267 4.589 4.320 0.003 0.000 0.270 17 K C 0.506 177.102 176.600 -0.006 0.000 1.003 17 K CA 0.475 56.761 56.287 -0.002 0.000 0.957 17 K CB 0.154 32.653 32.500 -0.002 0.000 0.939 17 K HN 0.095 nan 8.250 nan 0.000 0.482 18 T N -0.499 114.043 114.554 -0.021 0.000 2.903 18 T HA 0.631 4.983 4.350 0.003 0.000 0.299 18 T C -0.051 174.617 174.700 -0.053 0.000 1.093 18 T CA -1.094 60.984 62.100 -0.037 0.000 1.002 18 T CB 0.825 69.664 68.868 -0.048 0.000 1.127 18 T HN 0.561 nan 8.240 nan 0.000 0.488 19 I N -0.524 119.994 120.570 -0.087 0.000 3.217 19 I HA 0.796 4.967 4.170 0.003 0.000 0.308 19 I C 0.383 176.470 176.117 -0.050 0.000 1.091 19 I CA -1.206 60.024 61.300 -0.118 0.000 1.013 19 I CB 1.879 39.728 38.000 -0.251 0.000 1.250 19 I HN 0.858 nan 8.210 nan 0.000 0.496 20 S N 0.910 116.570 115.700 -0.066 0.000 2.655 20 S HA 0.231 4.703 4.470 0.003 0.000 0.265 20 S C 0.664 175.287 174.600 0.039 0.000 1.240 20 S CA -0.413 57.806 58.200 0.031 0.000 0.986 20 S CB 1.003 64.186 63.200 -0.028 0.000 0.985 20 S HN 0.715 nan 8.310 nan 0.000 0.562 21 F N 1.026 120.986 119.950 0.017 0.000 2.075 21 F HA -0.030 4.498 4.527 0.002 0.000 0.297 21 F C 2.480 178.138 175.800 -0.236 0.000 1.113 21 F CA 2.160 60.092 58.000 -0.112 0.000 1.218 21 F CB -0.820 38.266 39.000 0.142 0.000 0.984 21 F HN 0.936 nan 8.300 nan 0.000 0.472 22 E N 0.044 119.988 120.200 -0.426 0.000 2.070 22 E HA -0.296 4.056 4.350 0.003 0.000 0.197 22 E C 2.157 178.322 176.600 -0.725 0.000 1.004 22 E CA 2.006 57.817 56.400 -0.981 0.000 0.805 22 E CB -0.256 28.806 29.700 -1.064 0.000 0.744 22 E HN 0.623 nan 8.360 nan 0.000 0.451 23 E N -0.379 119.528 120.200 -0.487 0.000 2.110 23 E HA -0.179 4.172 4.350 0.003 0.000 0.193 23 E C 1.965 178.285 176.600 -0.465 0.000 0.988 23 E CA 0.788 56.947 56.400 -0.402 0.000 0.804 23 E CB -0.091 29.423 29.700 -0.311 0.000 0.745 23 E HN 0.344 nan 8.360 nan 0.000 0.458 24 A N 1.244 123.694 122.820 -0.615 0.000 1.898 24 A HA -0.161 4.160 4.320 0.003 0.000 0.216 24 A C 2.091 179.503 177.584 -0.287 0.000 1.181 24 A CA 0.938 52.527 52.037 -0.748 0.000 0.620 24 A CB -0.319 18.174 19.000 -0.845 0.000 0.819 24 A HN 0.102 nan 8.150 nan 0.000 0.442 25 I N 0.121 120.423 120.570 -0.446 0.000 2.179 25 I HA -0.211 3.960 4.170 0.003 0.000 0.242 25 I C 2.438 178.388 176.117 -0.279 0.000 1.088 25 I CA 1.322 62.410 61.300 -0.354 0.000 1.357 25 I CB -1.206 36.462 38.000 -0.552 0.000 1.051 25 I HN 0.302 nan 8.210 nan 0.000 0.409 26 I N 0.044 120.397 120.570 -0.362 0.000 2.286 26 I HA -0.289 3.882 4.170 0.003 0.000 0.245 26 I C 2.624 178.727 176.117 -0.022 0.000 1.104 26 I CA 1.039 62.175 61.300 -0.273 0.000 1.397 26 I CB -0.374 37.469 38.000 -0.262 0.000 1.072 26 I HN 0.315 nan 8.210 nan 0.000 0.417 27 Q N 0.663 120.453 119.800 -0.016 0.000 2.170 27 Q HA -0.116 4.226 4.340 0.003 0.000 0.203 27 Q C 1.764 177.871 176.000 0.179 0.000 0.976 27 Q CA 1.610 57.477 55.803 0.107 0.000 0.858 27 Q CB 0.010 28.852 28.738 0.174 0.000 0.907 27 Q HN 0.614 nan 8.270 nan 0.000 0.433 28 G N 0.281 109.213 108.800 0.220 0.000 5.306 28 G HA2 -0.359 3.602 3.960 0.003 0.000 0.318 28 G HA3 -0.359 3.602 3.960 0.003 0.000 0.318 28 G C -0.193 174.770 174.900 0.105 0.000 1.413 28 G CA 0.351 45.566 45.100 0.191 0.000 0.981 28 G HN 0.411 nan 8.290 nan 0.000 0.788 29 L N 1.950 123.170 121.223 -0.005 0.000 2.344 29 L HA 0.868 5.210 4.340 0.003 0.000 0.272 29 L C 0.792 177.514 176.870 -0.247 0.000 1.035 29 L CA 0.155 54.884 54.840 -0.186 0.000 0.807 29 L CB 1.368 43.349 42.059 -0.131 0.000 1.237 29 L HN 1.428 nan 8.230 nan 0.000 0.442 30 A N 2.324 124.832 122.820 -0.521 0.000 2.322 30 A HA 0.401 4.722 4.320 0.003 0.000 0.269 30 A C 1.169 178.685 177.584 -0.113 0.000 1.094 30 A CA 0.283 52.117 52.037 -0.338 0.000 0.807 30 A CB 0.161 18.834 19.000 -0.543 0.000 1.047 30 A HN 0.929 nan 8.150 nan 0.000 0.487 31 T N 0.823 115.378 114.554 0.002 0.000 2.721 31 T HA -0.213 4.139 4.350 0.003 0.000 0.268 31 T C 1.044 175.726 174.700 -0.029 0.000 1.038 31 T CA 2.508 64.606 62.100 -0.003 0.000 1.145 31 T CB -0.485 68.398 68.868 0.025 0.000 0.858 31 T HN 0.943 nan 8.240 nan 0.000 0.459 32 D N -0.434 119.941 120.400 -0.041 0.000 2.328 32 D HA 0.339 4.980 4.640 0.003 0.000 0.226 32 D C 1.332 177.593 176.300 -0.066 0.000 1.066 32 D CA 0.561 54.537 54.000 -0.041 0.000 0.861 32 D CB -0.429 40.355 40.800 -0.027 0.000 0.912 32 D HN 0.393 nan 8.370 nan 0.000 0.521 33 G N -1.051 107.687 108.800 -0.104 0.000 2.176 33 G HA2 -0.182 3.779 3.960 0.003 0.000 0.253 33 G HA3 -0.182 3.779 3.960 0.003 0.000 0.253 33 G C 0.666 175.453 174.900 -0.189 0.000 0.979 33 G CA -0.129 44.900 45.100 -0.119 0.000 0.641 33 G HN 0.793 nan 8.290 nan 0.000 0.530 34 G N -0.679 107.981 108.800 -0.233 0.000 2.588 34 G HA2 0.672 4.634 3.960 0.003 0.000 0.281 34 G HA3 0.672 4.634 3.960 0.003 0.000 0.281 34 G C 0.064 174.708 174.900 -0.426 0.000 1.236 34 G CA -0.680 44.241 45.100 -0.298 0.000 0.969 34 G HN 0.723 nan 8.290 nan 0.000 0.504 35 L N -0.681 120.307 121.223 -0.393 0.000 2.330 35 L HA 0.475 4.816 4.340 0.003 0.000 0.271 35 L C -0.569 176.069 176.870 -0.388 0.000 1.013 35 L CA -0.750 53.857 54.840 -0.388 0.000 0.816 35 L CB 1.870 43.841 42.059 -0.146 0.000 1.287 35 L HN 0.373 nan 8.230 nan 0.000 0.435 36 F N 2.551 122.477 119.950 -0.039 0.000 2.389 36 F HA 0.530 5.059 4.527 0.003 0.000 0.337 36 F C 0.202 175.936 175.800 -0.110 0.000 1.112 36 F CA -0.572 57.376 58.000 -0.087 0.000 1.192 36 F CB 1.237 40.191 39.000 -0.076 0.000 1.185 36 F HN 0.285 nan 8.300 nan 0.000 0.552 37 I N 0.268 120.836 120.570 -0.003 0.000 2.908 37 I HA 0.439 4.610 4.170 0.003 0.000 0.300 37 I C -3.109 172.842 176.117 -0.277 0.000 1.385 37 I CA -2.720 58.460 61.300 -0.200 0.000 1.004 37 I CB 1.835 39.762 38.000 -0.122 0.000 1.309 37 I HN 0.091 nan 8.210 nan 0.000 0.449 38 P HA 0.251 nan 4.420 nan 0.000 0.282 38 P C -2.225 175.042 177.300 -0.055 0.000 1.262 38 P CA -1.383 61.474 63.100 -0.405 0.000 0.773 38 P CB 0.929 32.495 31.700 -0.224 0.000 0.879 39 P HA -0.096 nan 4.420 nan 0.000 0.219 39 P C 0.218 177.678 177.300 0.268 0.000 1.146 39 P CA 1.368 64.532 63.100 0.106 0.000 0.808 39 P CB 0.210 31.949 31.700 0.065 0.000 0.779 40 T N 1.256 115.888 114.554 0.130 0.000 2.812 40 T HA 0.449 4.801 4.350 0.003 0.000 0.282 40 T C 0.200 174.961 174.700 0.101 0.000 0.990 40 T CA -0.476 61.700 62.100 0.126 0.000 0.960 40 T CB 1.069 69.957 68.868 0.033 0.000 0.948 40 T HN -0.134 nan 8.240 nan 0.000 0.438 41 I N 6.506 127.154 120.570 0.129 0.000 2.379 41 I HA 0.211 4.383 4.170 0.003 0.000 0.290 41 I C -1.614 174.494 176.117 -0.015 0.000 1.063 41 I CA -2.104 59.265 61.300 0.114 0.000 1.351 41 I CB 0.760 38.782 38.000 0.036 0.000 1.410 41 I HN 0.329 nan 8.210 nan 0.000 0.505 42 P HA -0.033 nan 4.420 nan 0.000 0.264 42 P C -0.901 176.343 177.300 -0.094 0.000 1.193 42 P CA -0.182 62.811 63.100 -0.178 0.000 0.763 42 P CB 0.807 32.280 31.700 -0.377 0.000 0.810 43 Q N 2.104 121.847 119.800 -0.096 0.000 2.278 43 Q HA 0.402 4.744 4.340 0.003 0.000 0.257 43 Q C -0.855 175.068 176.000 -0.129 0.000 0.928 43 Q CA -0.540 55.207 55.803 -0.094 0.000 0.932 43 Q CB 1.091 29.780 28.738 -0.081 0.000 1.221 43 Q HN 0.232 nan 8.270 nan 0.000 0.434 44 V N 3.849 123.662 119.914 -0.169 0.000 2.495 44 V HA 0.348 4.469 4.120 0.003 0.000 0.298 44 V C -0.530 175.419 176.094 -0.242 0.000 1.031 44 V CA -1.070 61.055 62.300 -0.293 0.000 0.871 44 V CB 1.810 33.306 31.823 -0.546 0.000 0.988 44 V HN 0.890 nan 8.190 nan 0.000 0.432 45 D N 3.798 124.067 120.400 -0.218 0.000 2.313 45 D HA 0.164 4.805 4.640 0.003 0.000 0.247 45 D C 0.909 177.135 176.300 -0.122 0.000 1.094 45 D CA -0.577 53.342 54.000 -0.135 0.000 0.925 45 D CB 0.932 41.677 40.800 -0.091 0.000 1.188 45 D HN 0.272 nan 8.370 nan 0.000 0.430 46 Q N 1.445 121.239 119.800 -0.009 0.000 2.152 46 Q HA -0.206 4.135 4.340 0.003 0.000 0.206 46 Q C 2.047 178.155 176.000 0.179 0.000 0.985 46 Q CA 2.134 58.025 55.803 0.146 0.000 0.863 46 Q CB -0.953 27.921 28.738 0.227 0.000 0.904 46 Q HN 0.745 nan 8.270 nan 0.000 0.422 47 A N 0.649 123.513 122.820 0.073 0.000 1.865 47 A HA -0.202 4.120 4.320 0.003 0.000 0.217 47 A C 2.401 179.988 177.584 0.005 0.000 1.191 47 A CA 2.289 54.363 52.037 0.061 0.000 0.623 47 A CB -1.054 17.955 19.000 0.015 0.000 0.826 47 A HN 0.432 nan 8.150 nan 0.000 0.444 48 T N 0.472 114.962 114.554 -0.107 0.000 2.720 48 T HA -0.104 4.247 4.350 0.003 0.000 0.268 48 T C 1.836 176.335 174.700 -0.335 0.000 1.037 48 T CA 1.397 63.365 62.100 -0.220 0.000 1.144 48 T CB -0.404 68.253 68.868 -0.352 0.000 0.864 48 T HN 0.341 nan 8.240 nan 0.000 0.444 49 L N -0.389 120.598 121.223 -0.394 0.000 1.970 49 L HA -0.086 4.255 4.340 0.003 0.000 0.212 49 L C 2.249 178.910 176.870 -0.347 0.000 1.071 49 L CA 1.792 56.391 54.840 -0.402 0.000 0.751 49 L CB -0.493 41.274 42.059 -0.487 0.000 0.889 49 L HN 0.288 nan 8.230 nan 0.000 0.432 50 F N -0.894 119.088 119.950 0.053 0.000 2.664 50 F HA -0.010 4.519 4.527 0.003 0.000 0.296 50 F C 2.069 177.850 175.800 -0.031 0.000 1.125 50 F CA 0.600 58.624 58.000 0.040 0.000 1.444 50 F CB -0.359 38.704 39.000 0.105 0.000 1.114 50 F HN 0.139 nan 8.300 nan 0.000 0.576 51 N N -0.459 118.302 118.700 0.102 0.000 2.402 51 N HA -0.065 4.677 4.740 0.003 0.000 0.174 51 N C 0.665 176.190 175.510 0.024 0.000 1.027 51 N CA 0.925 54.010 53.050 0.058 0.000 0.891 51 N CB 0.205 38.723 38.487 0.051 0.000 1.016 51 N HN 0.136 nan 8.380 nan 0.000 0.439 52 D N -0.852 119.564 120.400 0.028 0.000 2.626 52 D HA 0.023 4.665 4.640 0.003 0.000 0.274 52 D C 1.187 177.579 176.300 0.153 0.000 1.045 52 D CA 0.234 54.290 54.000 0.093 0.000 0.925 52 D CB -0.299 40.593 40.800 0.153 0.000 1.260 52 D HN 0.196 nan 8.370 nan 0.000 0.490 53 W N 2.463 123.619 121.300 -0.241 0.000 2.476 53 W HA -0.009 4.652 4.660 0.002 0.000 0.281 53 W C 2.464 178.569 176.519 -0.690 0.000 1.230 53 W CA 0.925 58.085 57.345 -0.307 0.000 1.287 53 W CB -0.994 28.379 29.460 -0.145 0.000 1.108 53 W HN 0.003 nan 8.180 nan 0.000 0.567 54 S N 0.373 115.518 115.700 -0.925 0.000 2.440 54 S HA -0.181 4.291 4.470 0.003 0.000 0.238 54 S C 1.351 175.698 174.600 -0.423 0.000 1.010 54 S CA 1.221 58.635 58.200 -1.310 0.000 0.972 54 S CB -0.469 62.269 63.200 -0.770 0.000 0.774 54 S HN 0.343 nan 8.310 nan 0.000 0.501 55 K N 0.560 120.831 120.400 -0.214 0.000 2.387 55 K HA 0.386 4.707 4.320 0.003 0.000 0.198 55 K C -0.127 176.456 176.600 -0.029 0.000 1.022 55 K CA -0.117 56.125 56.287 -0.076 0.000 1.128 55 K CB 0.115 32.591 32.500 -0.040 0.000 0.853 55 K HN 0.372 nan 8.250 nan 0.000 0.523 56 L N 1.228 122.429 121.223 -0.036 0.000 2.399 56 L HA 0.246 4.588 4.340 0.003 0.000 0.265 56 L C 0.682 177.607 176.870 0.092 0.000 1.089 56 L CA -0.823 54.011 54.840 -0.011 0.000 0.802 56 L CB 1.366 43.361 42.059 -0.107 0.000 1.180 56 L HN 0.055 nan 8.230 nan 0.000 0.454 57 S N 0.226 115.963 115.700 0.062 0.000 2.669 57 S HA 0.190 4.661 4.470 0.003 0.000 0.270 57 S C 0.863 175.471 174.600 0.014 0.000 1.225 57 S CA -0.545 57.713 58.200 0.098 0.000 0.991 57 S CB 0.765 63.985 63.200 0.033 0.000 0.987 57 S HN 0.574 nan 8.310 nan 0.000 0.552 58 F N 1.840 121.609 119.950 -0.302 0.000 2.045 58 F HA -0.260 4.268 4.527 0.002 0.000 0.297 58 F C 2.530 178.144 175.800 -0.309 0.000 1.114 58 F CA 2.410 60.147 58.000 -0.438 0.000 1.207 58 F CB -0.650 37.926 39.000 -0.707 0.000 0.964 58 F HN 0.646 nan 8.300 nan 0.000 0.486 59 Q N 0.389 120.212 119.800 0.039 0.000 2.096 59 Q HA -0.225 4.116 4.340 0.003 0.000 0.204 59 Q C 1.882 177.839 176.000 -0.072 0.000 0.982 59 Q CA 2.101 57.922 55.803 0.030 0.000 0.850 59 Q CB -0.568 28.220 28.738 0.082 0.000 0.901 59 Q HN 0.461 nan 8.270 nan 0.000 0.422 60 D N -0.290 120.055 120.400 -0.092 0.000 2.178 60 D HA -0.084 4.558 4.640 0.003 0.000 0.202 60 D C 1.793 177.954 176.300 -0.230 0.000 0.974 60 D CA 0.734 54.672 54.000 -0.102 0.000 0.841 60 D CB -0.020 40.724 40.800 -0.094 0.000 0.953 60 D HN 0.235 nan 8.370 nan 0.000 0.478 61 L N 0.715 121.725 121.223 -0.355 0.000 2.056 61 L HA -0.095 4.246 4.340 0.003 0.000 0.207 61 L C 2.548 179.038 176.870 -0.632 0.000 1.078 61 L CA 0.920 55.399 54.840 -0.601 0.000 0.749 61 L CB -0.366 41.410 42.059 -0.472 0.000 0.901 61 L HN -0.037 nan 8.230 nan 0.000 0.433 62 A N -0.121 122.373 122.820 -0.544 0.000 1.908 62 A HA -0.290 4.031 4.320 0.003 0.000 0.218 62 A C 2.157 179.544 177.584 -0.329 0.000 1.181 62 A CA 1.769 53.516 52.037 -0.483 0.000 0.627 62 A CB -0.810 17.959 19.000 -0.385 0.000 0.818 62 A HN 0.410 nan 8.150 nan 0.000 0.445 63 F N 0.811 120.563 119.950 -0.330 0.000 2.084 63 F HA 0.014 4.542 4.527 0.002 0.000 0.296 63 F C 2.565 178.199 175.800 -0.276 0.000 1.111 63 F CA 1.093 58.949 58.000 -0.240 0.000 1.224 63 F CB -0.691 38.202 39.000 -0.179 0.000 0.991 63 F HN 0.249 nan 8.300 nan 0.000 0.471 64 A N 1.095 123.626 122.820 -0.480 0.000 1.883 64 A HA -0.089 4.232 4.320 0.003 0.000 0.217 64 A C 1.587 178.857 177.584 -0.524 0.000 1.186 64 A CA 1.450 53.134 52.037 -0.588 0.000 0.624 64 A CB -1.326 17.093 19.000 -0.968 0.000 0.822 64 A HN 0.384 nan 8.150 nan 0.000 0.444 68 L N 0.157 121.306 121.223 -0.123 0.000 2.291 68 L HA -0.021 4.321 4.340 0.003 0.000 0.214 68 L C 1.250 177.976 176.870 -0.241 0.000 1.120 68 L CA 1.520 56.262 54.840 -0.164 0.000 0.799 68 L CB -0.180 41.776 42.059 -0.171 0.000 0.925 68 L HN 0.126 nan 8.230 nan 0.000 0.446 69 Y N -1.234 119.041 120.300 -0.041 0.000 2.445 69 Y HA 0.349 4.901 4.550 0.002 0.000 0.247 69 Y C 0.604 176.487 175.900 -0.029 0.000 1.129 69 Y CA -0.476 57.657 58.100 0.056 0.000 1.251 69 Y CB 0.609 39.231 38.460 0.270 0.000 1.176 69 Y HN -0.087 nan 8.280 nan 0.000 0.522 70 I N 0.531 121.076 120.570 -0.041 0.000 2.418 70 I HA 0.524 4.695 4.170 0.003 0.000 0.287 70 I C -0.125 175.970 176.117 -0.038 0.000 1.008 70 I CA -1.210 59.996 61.300 -0.157 0.000 1.104 70 I CB 1.448 39.227 38.000 -0.368 0.000 1.264 70 I HN -0.077 nan 8.210 nan 0.000 0.438 71 A N 5.598 128.442 122.820 0.040 0.000 2.445 71 A HA 0.178 4.500 4.320 0.003 0.000 0.242 71 A C 1.172 178.791 177.584 0.060 0.000 1.075 71 A CA -0.179 51.882 52.037 0.041 0.000 0.777 71 A CB 0.477 19.513 19.000 0.060 0.000 1.013 71 A HN 0.823 nan 8.150 nan 0.000 0.493 72 Q N 0.827 120.655 119.800 0.047 0.000 2.152 72 Q HA -0.231 4.110 4.340 0.003 0.000 0.206 72 Q C 1.488 177.546 176.000 0.097 0.000 0.985 72 Q CA 2.279 58.124 55.803 0.070 0.000 0.863 72 Q CB -0.171 28.602 28.738 0.060 0.000 0.904 72 Q HN 0.912 nan 8.270 nan 0.000 0.422 73 E N 0.855 121.107 120.200 0.087 0.000 2.077 73 E HA -0.156 4.195 4.350 0.003 0.000 0.193 73 E C 1.851 178.533 176.600 0.138 0.000 0.989 73 E CA 1.083 57.541 56.400 0.096 0.000 0.800 73 E CB -0.055 29.688 29.700 0.071 0.000 0.746 73 E HN 0.430 nan 8.360 nan 0.000 0.452 74 E N -0.363 119.937 120.200 0.166 0.000 2.152 74 E HA 0.027 4.379 4.350 0.003 0.000 0.192 74 E C 0.151 176.964 176.600 0.356 0.000 0.983 74 E CA 0.652 57.202 56.400 0.249 0.000 0.818 74 E CB 0.426 30.300 29.700 0.290 0.000 0.758 74 E HN 0.237 nan 8.360 nan 0.000 0.467 75 I N 1.058 121.785 120.570 0.263 0.000 2.590 75 I HA 0.189 4.361 4.170 0.003 0.000 0.283 75 I C -2.722 173.487 176.117 0.153 0.000 1.154 75 I CA -2.136 59.297 61.300 0.221 0.000 1.067 75 I CB 2.336 40.405 38.000 0.115 0.000 1.243 75 I HN -0.271 nan 8.210 nan 0.000 0.451 76 P HA 0.062 nan 4.420 nan 0.000 0.269 76 P C 0.108 177.501 177.300 0.155 0.000 1.217 76 P CA 0.017 63.203 63.100 0.143 0.000 0.783 76 P CB 0.826 32.609 31.700 0.137 0.000 0.898 77 D N 1.224 121.731 120.400 0.177 0.000 2.126 77 D HA -0.224 4.417 4.640 0.003 0.000 0.190 77 D C 1.957 178.311 176.300 0.090 0.000 1.001 77 D CA 2.286 56.430 54.000 0.240 0.000 0.841 77 D CB -0.860 40.051 40.800 0.185 0.000 0.949 77 D HN 0.356 nan 8.370 nan 0.000 0.446 78 A N 1.201 124.048 122.820 0.044 0.000 1.859 78 A HA -0.245 4.076 4.320 0.003 0.000 0.217 78 A C 1.876 179.478 177.584 0.029 0.000 1.198 78 A CA 2.318 54.360 52.037 0.009 0.000 0.629 78 A CB -0.803 18.214 19.000 0.028 0.000 0.830 78 A HN 0.100 nan 8.150 nan 0.000 0.446 79 D N -0.499 119.943 120.400 0.071 0.000 2.116 79 D HA -0.158 4.483 4.640 0.003 0.000 0.193 79 D C 1.798 178.072 176.300 -0.044 0.000 0.998 79 D CA 1.458 55.491 54.000 0.055 0.000 0.836 79 D CB -0.573 40.314 40.800 0.144 0.000 0.951 79 D HN 0.333 nan 8.370 nan 0.000 0.449 80 L N 0.980 122.211 121.223 0.014 0.000 2.046 80 L HA -0.122 4.220 4.340 0.003 0.000 0.208 80 L C 1.806 178.755 176.870 0.133 0.000 1.077 80 L CA 1.744 56.631 54.840 0.077 0.000 0.747 80 L CB -0.262 41.924 42.059 0.211 0.000 0.896 80 L HN -0.110 nan 8.230 nan 0.000 0.432 81 K N -0.789 119.651 120.400 0.067 0.000 2.211 81 K HA -0.188 4.134 4.320 0.003 0.000 0.203 81 K C 1.674 178.273 176.600 -0.002 0.000 1.050 81 K CA 1.367 57.633 56.287 -0.036 0.000 0.945 81 K CB -0.160 32.186 32.500 -0.257 0.000 0.732 81 K HN 0.433 nan 8.250 nan 0.000 0.451 82 D N 1.009 121.410 120.400 0.001 0.000 2.103 82 D HA -0.076 4.565 4.640 0.003 0.000 0.199 82 D C 1.825 178.134 176.300 0.014 0.000 0.978 82 D CA 0.732 54.736 54.000 0.006 0.000 0.829 82 D CB 0.072 40.880 40.800 0.012 0.000 0.981 82 D HN -0.011 nan 8.370 nan 0.000 0.464 83 L N 0.222 121.444 121.223 -0.002 0.000 2.043 83 L HA -0.194 4.148 4.340 0.003 0.000 0.212 83 L C 2.471 179.399 176.870 0.096 0.000 1.075 83 L CA 0.931 55.764 54.840 -0.013 0.000 0.752 83 L CB -0.349 41.659 42.059 -0.086 0.000 0.891 83 L HN 0.229 nan 8.230 nan 0.000 0.432 84 I N -0.662 120.014 120.570 0.176 0.000 2.233 84 I HA -0.292 3.879 4.170 0.003 0.000 0.243 84 I C 2.668 178.884 176.117 0.166 0.000 1.093 84 I CA 1.167 62.609 61.300 0.236 0.000 1.380 84 I CB -0.324 37.826 38.000 0.249 0.000 1.067 84 I HN 0.215 nan 8.210 nan 0.000 0.413 85 K N 1.300 121.761 120.400 0.102 0.000 2.032 85 K HA -0.216 4.105 4.320 0.003 0.000 0.209 85 K C 2.321 178.946 176.600 0.042 0.000 1.048 85 K CA 1.700 58.031 56.287 0.073 0.000 0.927 85 K CB -0.027 32.492 32.500 0.032 0.000 0.712 85 K HN 0.178 nan 8.250 nan 0.000 0.441 86 R N -0.140 120.366 120.500 0.010 0.000 2.115 86 R HA 0.013 4.354 4.340 0.003 0.000 0.226 86 R C 2.507 178.777 176.300 -0.051 0.000 1.100 86 R CA 1.237 57.331 56.100 -0.009 0.000 0.980 86 R CB -0.083 30.209 30.300 -0.014 0.000 0.875 86 R HN 0.113 nan 8.270 nan 0.000 0.445 87 S N -0.241 115.374 115.700 -0.142 0.000 2.382 87 S HA -0.119 4.353 4.470 0.003 0.000 0.228 87 S C 0.957 175.275 174.600 -0.470 0.000 1.027 87 S CA 1.191 59.184 58.200 -0.345 0.000 0.991 87 S CB -0.066 62.818 63.200 -0.526 0.000 0.823 87 S HN 0.383 nan 8.310 nan 0.000 0.469 88 Y N 0.770 121.100 120.300 0.051 0.000 2.555 88 Y HA 0.210 4.762 4.550 0.003 0.000 0.259 88 Y C 2.127 178.049 175.900 0.037 0.000 1.179 88 Y CA -0.062 57.984 58.100 -0.091 0.000 1.230 88 Y CB 0.088 38.329 38.460 -0.365 0.000 1.146 88 Y HN 0.265 nan 8.280 nan 0.000 0.526 89 S N -1.494 114.288 115.700 0.137 0.000 2.527 89 S HA -0.097 4.375 4.470 0.003 0.000 0.222 89 S C 1.504 176.190 174.600 0.143 0.000 0.985 89 S CA 0.817 59.086 58.200 0.115 0.000 0.921 89 S CB -0.725 62.513 63.200 0.064 0.000 0.772 89 S HN 0.409 nan 8.310 nan 0.000 0.529 90 T N -1.053 113.627 114.554 0.210 0.000 3.206 90 T HA 0.402 4.753 4.350 0.003 0.000 0.253 90 T C -0.266 174.507 174.700 0.122 0.000 1.042 90 T CA -0.586 61.600 62.100 0.144 0.000 0.931 90 T CB -0.769 68.155 68.868 0.093 0.000 1.029 90 T HN 0.178 nan 8.240 nan 0.000 0.564 91 F N 1.735 121.679 119.950 -0.010 0.000 2.408 91 F HA 0.524 5.053 4.527 0.002 0.000 0.344 91 F C 1.442 177.222 175.800 -0.032 0.000 1.112 91 F CA -1.761 56.221 58.000 -0.030 0.000 1.096 91 F CB 1.417 40.385 39.000 -0.052 0.000 1.129 91 F HN -0.108 nan 8.300 nan 0.000 0.486 92 R N 0.455 120.985 120.500 0.050 0.000 2.339 92 R HA 0.023 4.364 4.340 0.003 0.000 0.199 92 R C 0.235 176.564 176.300 0.049 0.000 1.018 92 R CA 0.277 56.410 56.100 0.056 0.000 1.036 92 R CB 0.043 30.368 30.300 0.043 0.000 0.899 92 R HN 0.375 nan 8.270 nan 0.000 0.473 93 S N -0.398 115.313 115.700 0.017 0.000 2.473 93 S HA 0.065 4.536 4.470 0.003 0.000 0.307 93 S C 0.289 174.840 174.600 -0.082 0.000 1.094 93 S CA -0.879 57.235 58.200 -0.144 0.000 1.070 93 S CB 1.781 64.716 63.200 -0.441 0.000 1.019 93 S HN 0.142 nan 8.310 nan 0.000 0.480 94 D N 3.006 123.360 120.400 -0.076 0.000 2.182 94 D HA -0.112 4.530 4.640 0.003 0.000 0.201 94 D C 1.234 177.476 176.300 -0.098 0.000 0.986 94 D CA 1.580 55.547 54.000 -0.055 0.000 0.847 94 D CB 0.232 41.014 40.800 -0.030 0.000 0.942 94 D HN 0.769 nan 8.370 nan 0.000 0.467 95 E N -0.926 119.193 120.200 -0.134 0.000 2.489 95 E HA 0.082 4.433 4.350 0.003 0.000 0.193 95 E C 1.273 177.626 176.600 -0.412 0.000 1.057 95 E CA 0.230 56.509 56.400 -0.201 0.000 0.866 95 E CB 0.910 30.573 29.700 -0.062 0.000 0.916 95 E HN 0.089 nan 8.360 nan 0.000 0.500 96 V N -0.023 119.663 119.914 -0.380 0.000 0.582 96 V HA -0.346 3.776 4.120 0.003 0.000 0.092 96 V C 0.910 176.748 176.094 -0.426 0.000 1.874 96 V CA 2.342 64.272 62.300 -0.616 0.000 3.418 96 V CB -1.576 29.366 31.823 -1.468 0.000 0.707 96 V HN 0.579 nan 8.190 nan 0.000 0.732 97 T N -0.299 113.972 114.554 -0.470 0.000 3.250 97 T HA 0.569 4.921 4.350 0.003 0.000 0.391 97 T C -2.241 172.461 174.700 0.004 0.000 1.502 97 T CA -1.291 60.699 62.100 -0.182 0.000 1.320 97 T CB 1.638 70.437 68.868 -0.115 0.000 1.102 97 T HN 0.630 nan 8.240 nan 0.000 0.610 98 P HA 0.212 nan 4.420 nan 0.000 0.271 98 P C -0.333 177.003 177.300 0.061 0.000 1.216 98 P CA -0.652 62.469 63.100 0.034 0.000 0.776 98 P CB 1.273 32.910 31.700 -0.104 0.000 0.881 99 L N 4.063 125.332 121.223 0.077 0.000 2.275 99 L HA 0.286 4.627 4.340 0.003 0.000 0.288 99 L C -0.462 176.396 176.870 -0.020 0.000 1.046 99 L CA -0.944 53.908 54.840 0.020 0.000 0.805 99 L CB 1.575 43.612 42.059 -0.037 0.000 1.193 99 L HN 0.108 nan 8.230 nan 0.000 0.426 100 V N 5.614 125.519 119.914 -0.015 0.000 2.304 100 V HA 0.265 4.386 4.120 0.003 0.000 0.269 100 V C 0.106 176.176 176.094 -0.040 0.000 1.036 100 V CA -0.568 61.701 62.300 -0.051 0.000 0.840 100 V CB 1.164 32.925 31.823 -0.104 0.000 1.036 100 V HN 0.771 nan 8.190 nan 0.000 0.466 101 Q N 3.028 122.794 119.800 -0.057 0.000 2.227 101 Q HA 0.370 4.712 4.340 0.003 0.000 0.245 101 Q C 0.241 176.313 176.000 0.121 0.000 0.926 101 Q CA -0.668 55.157 55.803 0.036 0.000 0.895 101 Q CB 0.650 29.247 28.738 -0.235 0.000 1.230 101 Q HN 0.764 nan 8.270 nan 0.000 0.450 102 N N -0.176 118.702 118.700 0.297 0.000 2.699 102 N HA -0.207 4.534 4.740 0.003 0.000 0.256 102 N C 0.347 175.854 175.510 -0.005 0.000 0.993 102 N CA 0.325 53.429 53.050 0.089 0.000 0.759 102 N CB -1.135 37.392 38.487 0.066 0.000 0.906 102 N HN 0.379 nan 8.380 nan 0.000 0.541 103 V N -0.934 118.953 119.914 -0.046 0.000 2.392 103 V HA -0.252 3.869 4.120 0.003 0.000 0.249 103 V C 2.052 178.100 176.094 -0.077 0.000 1.059 103 V CA 2.359 64.584 62.300 -0.124 0.000 1.051 103 V CB -0.607 31.079 31.823 -0.227 0.000 0.658 103 V HN 0.802 nan 8.190 nan 0.000 0.455 104 T N -2.022 112.500 114.554 -0.053 0.000 3.312 104 T HA 0.556 4.907 4.350 0.003 0.000 0.251 104 T C 0.770 175.446 174.700 -0.040 0.000 1.012 104 T CA 0.400 62.475 62.100 -0.042 0.000 0.925 104 T CB -0.070 68.775 68.868 -0.038 0.000 1.049 104 T HN 1.050 nan 8.240 nan 0.000 0.583 105 G N 1.631 110.409 108.800 -0.037 0.000 2.587 105 G HA2 -0.156 3.805 3.960 0.003 0.000 0.212 105 G HA3 -0.156 3.805 3.960 0.003 0.000 0.212 105 G C -0.616 174.272 174.900 -0.020 0.000 1.327 105 G CA -0.174 44.908 45.100 -0.029 0.000 0.898 105 G HN 0.353 nan 8.290 nan 0.000 0.551 106 D N 0.326 120.716 120.400 -0.016 0.000 2.501 106 D HA 0.221 4.862 4.640 0.003 0.000 0.224 106 D C 1.915 178.207 176.300 -0.013 0.000 1.202 106 D CA 0.544 54.538 54.000 -0.010 0.000 0.829 106 D CB 0.497 41.295 40.800 -0.004 0.000 1.023 106 D HN 0.672 nan 8.370 nan 0.000 0.499 107 K N 0.582 120.970 120.400 -0.020 0.000 2.217 107 K HA -0.026 4.296 4.320 0.003 0.000 0.202 107 K C 0.602 177.186 176.600 -0.026 0.000 1.051 107 K CA 0.733 57.008 56.287 -0.021 0.000 0.952 107 K CB 0.158 32.643 32.500 -0.025 0.000 0.736 107 K HN 0.264 nan 8.250 nan 0.000 0.453 108 E N 0.252 120.430 120.200 -0.037 0.000 2.450 108 E HA 0.257 4.608 4.350 0.003 0.000 0.272 108 E C -1.292 175.278 176.600 -0.050 0.000 0.967 108 E CA -1.140 55.232 56.400 -0.048 0.000 0.818 108 E CB 0.920 30.563 29.700 -0.094 0.000 1.401 108 E HN 0.061 nan 8.360 nan 0.000 0.450 109 N N 0.453 119.119 118.700 -0.058 0.000 2.918 109 N HA 0.215 4.956 4.740 0.003 0.000 0.270 109 N C -1.392 173.893 175.510 -0.376 0.000 1.536 109 N CA -0.290 52.660 53.050 -0.166 0.000 0.877 109 N CB 0.713 39.141 38.487 -0.099 0.000 1.190 109 N HN 0.240 nan 8.380 nan 0.000 0.492 110 L N 3.046 124.092 121.223 -0.296 0.000 2.259 110 L HA 0.335 4.676 4.340 0.003 0.000 0.288 110 L C -0.850 175.898 176.870 -0.205 0.000 1.051 110 L CA -0.626 54.069 54.840 -0.242 0.000 0.824 110 L CB -0.391 41.592 42.059 -0.128 0.000 1.206 110 L HN 0.382 nan 8.230 nan 0.000 0.429 111 H N 5.957 125.034 119.070 0.013 0.000 2.463 111 H HA 0.507 5.064 4.556 0.003 0.000 0.332 111 H C -0.490 174.841 175.328 0.005 0.000 1.127 111 H CA -0.882 55.154 56.048 -0.020 0.000 1.238 111 H CB 1.927 31.667 29.762 -0.037 0.000 1.478 111 H HN 0.388 nan 8.280 nan 0.000 0.499 112 I N 3.735 124.376 120.570 0.118 0.000 2.389 112 I HA 0.048 4.220 4.170 0.003 0.000 0.288 112 I C -0.028 176.146 176.117 0.095 0.000 0.999 112 I CA -0.778 60.591 61.300 0.115 0.000 1.129 112 I CB 1.512 39.596 38.000 0.141 0.000 1.288 112 I HN 0.301 nan 8.210 nan 0.000 0.444 113 L N 7.687 128.961 121.223 0.085 0.000 2.283 113 L HA 0.315 4.656 4.340 0.003 0.000 0.287 113 L C 0.333 177.170 176.870 -0.054 0.000 1.073 113 L CA 0.134 54.994 54.840 0.033 0.000 0.822 113 L CB 0.154 42.242 42.059 0.047 0.000 1.186 113 L HN 0.463 nan 8.230 nan 0.000 0.436 114 E N 6.365 126.495 120.200 -0.115 0.000 2.129 114 E HA 0.138 4.489 4.350 0.003 0.000 0.283 114 E C 0.029 176.367 176.600 -0.437 0.000 1.080 114 E CA 0.005 56.139 56.400 -0.444 0.000 0.867 114 E CB 0.832 30.205 29.700 -0.544 0.000 1.056 114 E HN 0.688 nan 8.360 nan 0.000 0.404 115 L N 3.362 124.333 121.223 -0.420 0.000 2.818 115 L HA 0.147 4.489 4.340 0.003 0.000 0.243 115 L C 0.495 177.346 176.870 -0.033 0.000 1.185 115 L CA -0.193 54.528 54.840 -0.199 0.000 0.988 115 L CB -0.149 41.789 42.059 -0.202 0.000 1.292 115 L HN 0.536 nan 8.230 nan 0.000 0.519 116 F N -3.949 116.017 119.950 0.027 0.000 2.647 116 F HA 0.304 4.832 4.527 0.003 0.000 0.300 116 F C 1.243 176.835 175.800 -0.346 0.000 1.106 116 F CA -0.765 57.181 58.000 -0.090 0.000 1.313 116 F CB -1.131 37.868 39.000 -0.003 0.000 1.007 116 F HN 0.004 nan 8.300 nan 0.000 0.536 117 H N 0.633 119.656 119.070 -0.079 0.000 2.547 117 H HA 0.367 4.925 4.556 0.002 0.000 0.274 117 H C 1.401 176.346 175.328 -0.638 0.000 1.024 117 H CA 0.077 56.013 56.048 -0.187 0.000 1.155 117 H CB -0.043 29.700 29.762 -0.033 0.000 1.344 117 H HN 0.458 nan 8.280 nan 0.000 0.598 118 G N 0.231 108.469 108.800 -0.937 0.000 2.522 118 G HA2 0.136 4.097 3.960 0.003 0.000 0.304 118 G HA3 0.136 4.097 3.960 0.003 0.000 0.304 118 G C -1.419 172.983 174.900 -0.831 0.000 1.210 118 G CA -1.609 42.576 45.100 -1.525 0.000 0.960 118 G HN -0.055 nan 8.290 nan 0.000 0.497 119 P HA -0.215 nan 4.420 nan 0.000 0.222 119 P C 1.789 178.790 177.300 -0.498 0.000 1.155 119 P CA 2.740 65.611 63.100 -0.382 0.000 0.890 119 P CB 0.118 31.738 31.700 -0.134 0.000 0.790 120 T N -7.420 106.838 114.554 -0.494 0.000 3.145 120 T HA 0.117 4.469 4.350 0.003 0.000 0.255 120 T C 0.179 174.837 174.700 -0.070 0.000 1.039 120 T CA -0.484 61.386 62.100 -0.383 0.000 0.928 120 T CB -0.939 67.665 68.868 -0.440 0.000 1.029 120 T HN 0.032 nan 8.240 nan 0.000 0.554 121 Y N -0.051 120.104 120.300 -0.243 0.000 4.409 121 Y HA -0.165 4.387 4.550 0.003 0.000 0.228 121 Y C 0.633 176.545 175.900 0.020 0.000 1.108 121 Y CA 0.269 58.300 58.100 -0.116 0.000 1.955 121 Y CB -2.207 36.114 38.460 -0.232 0.000 1.615 121 Y HN 0.764 nan 8.280 nan 0.000 0.665 122 A N -0.196 122.673 122.820 0.082 0.000 2.475 122 A HA 0.649 4.970 4.320 0.003 0.000 0.301 122 A C 0.498 178.156 177.584 0.123 0.000 1.059 122 A CA -0.351 51.772 52.037 0.144 0.000 0.710 122 A CB 0.330 19.363 19.000 0.055 0.000 1.288 122 A HN 0.507 nan 8.150 nan 0.000 0.408 123 F N 1.173 121.180 119.950 0.096 0.000 2.373 123 F HA -0.040 4.489 4.527 0.003 0.000 0.300 123 F C 1.329 177.205 175.800 0.126 0.000 1.080 123 F CA 1.591 59.640 58.000 0.082 0.000 1.417 123 F CB -0.110 38.913 39.000 0.040 0.000 1.070 123 F HN 0.549 nan 8.300 nan 0.000 0.546 124 K N 0.528 120.520 120.400 -0.680 0.000 2.515 124 K HA -0.117 4.205 4.320 0.003 0.000 0.196 124 K C 1.142 177.664 176.600 -0.131 0.000 1.038 124 K CA 0.894 56.837 56.287 -0.573 0.000 0.967 124 K CB -0.313 31.920 32.500 -0.445 0.000 0.780 124 K HN 0.352 nan 8.250 nan 0.000 0.483 125 D N 0.601 120.991 120.400 -0.017 0.000 2.144 125 D HA -0.119 4.523 4.640 0.003 0.000 0.200 125 D C 1.906 178.416 176.300 0.350 0.000 0.978 125 D CA 0.847 54.910 54.000 0.106 0.000 0.833 125 D CB -0.110 40.672 40.800 -0.030 0.000 0.961 125 D HN -0.074 nan 8.370 nan 0.000 0.470 126 V N 1.583 121.781 119.914 0.474 0.000 2.282 126 V HA -0.282 3.840 4.120 0.003 0.000 0.249 126 V C 2.493 178.873 176.094 0.478 0.000 1.057 126 V CA 2.032 64.688 62.300 0.592 0.000 1.032 126 V CB -0.869 31.285 31.823 0.552 0.000 0.645 126 V HN 0.191 nan 8.190 nan 0.000 0.447 127 A N -0.205 122.809 122.820 0.323 0.000 1.832 127 A HA -0.045 4.276 4.320 0.003 0.000 0.214 127 A C 2.169 179.901 177.584 0.247 0.000 1.204 127 A CA 1.321 53.519 52.037 0.269 0.000 0.606 127 A CB -0.637 18.468 19.000 0.175 0.000 0.849 127 A HN 0.358 nan 8.150 nan 0.000 0.445 128 L N -0.084 121.233 121.223 0.158 0.000 2.081 128 L HA -0.221 4.121 4.340 0.003 0.000 0.212 128 L C 2.807 179.741 176.870 0.107 0.000 1.080 128 L CA 1.643 56.551 54.840 0.114 0.000 0.754 128 L CB -1.269 40.828 42.059 0.063 0.000 0.893 128 L HN 0.503 nan 8.230 nan 0.000 0.433 129 Q N -1.134 118.748 119.800 0.136 0.000 2.050 129 Q HA -0.211 4.130 4.340 0.003 0.000 0.202 129 Q C 2.135 178.148 176.000 0.021 0.000 0.980 129 Q CA 1.458 57.307 55.803 0.077 0.000 0.840 129 Q CB -0.583 28.219 28.738 0.107 0.000 0.898 129 Q HN 0.385 nan 8.270 nan 0.000 0.424 130 F N 1.160 121.070 119.950 -0.068 0.000 2.069 130 F HA -0.213 4.316 4.527 0.002 0.000 0.298 130 F C 2.249 178.052 175.800 0.006 0.000 1.113 130 F CA 1.146 59.104 58.000 -0.070 0.000 1.214 130 F CB -0.482 38.528 39.000 0.017 0.000 0.978 130 F HN -0.181 nan 8.300 nan 0.000 0.474 131 V N 0.565 120.471 119.914 -0.014 0.000 2.332 131 V HA -0.275 3.847 4.120 0.003 0.000 0.248 131 V C 2.766 178.875 176.094 0.025 0.000 1.055 131 V CA 1.954 64.245 62.300 -0.015 0.000 1.038 131 V CB -1.794 30.130 31.823 0.169 0.000 0.651 131 V HN 0.571 nan 8.190 nan 0.000 0.450 132 G N -0.196 108.613 108.800 0.015 0.000 2.446 132 G HA2 -0.312 3.649 3.960 0.003 0.000 0.217 132 G HA3 -0.312 3.649 3.960 0.003 0.000 0.217 132 G C 1.408 176.297 174.900 -0.017 0.000 1.168 132 G CA 1.227 46.336 45.100 0.016 0.000 0.771 132 G HN 0.612 nan 8.290 nan 0.000 0.551 133 N N -0.181 118.445 118.700 -0.123 0.000 2.166 133 N HA 0.017 4.758 4.740 0.003 0.000 0.186 133 N C 2.203 177.578 175.510 -0.225 0.000 1.019 133 N CA 0.326 53.281 53.050 -0.158 0.000 0.856 133 N CB -0.113 38.252 38.487 -0.203 0.000 0.993 133 N HN 0.214 nan 8.380 nan 0.000 0.426 134 L N -0.075 120.904 121.223 -0.406 0.000 1.989 134 L HA -0.204 4.138 4.340 0.003 0.000 0.211 134 L C 1.885 178.563 176.870 -0.320 0.000 1.071 134 L CA 1.430 55.943 54.840 -0.544 0.000 0.749 134 L CB -0.404 41.301 42.059 -0.590 0.000 0.890 134 L HN 0.186 nan 8.230 nan 0.000 0.431 135 F N 0.459 120.305 119.950 -0.173 0.000 2.091 135 F HA -0.325 4.204 4.527 0.003 0.000 0.299 135 F C 2.696 178.490 175.800 -0.010 0.000 1.103 135 F CA 2.115 60.101 58.000 -0.024 0.000 1.228 135 F CB -0.242 38.753 39.000 -0.009 0.000 0.984 135 F HN 0.192 nan 8.300 nan 0.000 0.477 136 E N -0.893 119.402 120.200 0.158 0.000 2.085 136 E HA -0.320 4.032 4.350 0.003 0.000 0.194 136 E C 2.219 178.854 176.600 0.058 0.000 0.994 136 E CA 1.539 57.992 56.400 0.090 0.000 0.801 136 E CB -0.472 29.253 29.700 0.042 0.000 0.743 136 E HN 0.575 nan 8.360 nan 0.000 0.453 137 Y N -0.038 120.178 120.300 -0.141 0.000 2.145 137 Y HA -0.221 4.331 4.550 0.003 0.000 0.286 137 Y C 1.838 177.686 175.900 -0.086 0.000 1.145 137 Y CA 2.056 60.048 58.100 -0.179 0.000 1.148 137 Y CB -0.427 37.824 38.460 -0.349 0.000 0.981 137 Y HN 0.053 nan 8.280 nan 0.000 0.507 138 F N -0.678 119.333 119.950 0.102 0.000 2.146 138 F HA -0.223 4.305 4.527 0.002 0.000 0.298 138 F C 2.442 178.196 175.800 -0.076 0.000 1.096 138 F CA 0.726 58.711 58.000 -0.025 0.000 1.275 138 F CB -0.329 38.627 39.000 -0.074 0.000 1.008 138 F HN 0.085 nan 8.300 nan 0.000 0.480 139 L N 0.162 121.482 121.223 0.162 0.000 2.083 139 L HA -0.244 4.097 4.340 0.003 0.000 0.209 139 L C 2.717 179.611 176.870 0.039 0.000 1.083 139 L CA 1.198 56.102 54.840 0.108 0.000 0.752 139 L CB -0.423 41.722 42.059 0.143 0.000 0.899 139 L HN 0.244 nan 8.230 nan 0.000 0.433 140 Q N 0.906 120.702 119.800 -0.008 0.000 1.993 140 Q HA -0.270 4.071 4.340 0.003 0.000 0.202 140 Q C 2.237 178.188 176.000 -0.082 0.000 0.984 140 Q CA 2.361 58.131 55.803 -0.055 0.000 0.837 140 Q CB -0.199 28.480 28.738 -0.099 0.000 0.902 140 Q HN 0.630 nan 8.270 nan 0.000 0.423 141 R N -0.504 119.907 120.500 -0.148 0.000 2.103 141 R HA -0.121 4.220 4.340 0.003 0.000 0.242 141 R C 2.160 178.429 176.300 -0.050 0.000 1.142 141 R CA 2.079 58.104 56.100 -0.126 0.000 0.960 141 R CB -1.047 29.162 30.300 -0.152 0.000 0.858 141 R HN 0.096 nan 8.270 nan 0.000 0.439 142 T N 1.537 116.077 114.554 -0.022 0.000 2.588 142 T HA -0.100 4.251 4.350 0.003 0.000 0.261 142 T C 1.532 176.229 174.700 -0.006 0.000 1.069 142 T CA 1.603 63.698 62.100 -0.008 0.000 1.172 142 T CB -0.475 68.397 68.868 0.007 0.000 0.863 142 T HN 0.344 nan 8.240 nan 0.000 0.408 143 N N 1.714 120.415 118.700 0.001 0.000 2.417 143 N HA -0.050 4.691 4.740 0.003 0.000 0.187 143 N C 1.712 177.218 175.510 -0.006 0.000 1.027 143 N CA 0.901 53.954 53.050 0.004 0.000 0.891 143 N CB -0.470 38.023 38.487 0.011 0.000 0.956 143 N HN 0.446 nan 8.380 nan 0.000 0.442 144 A N 1.164 123.973 122.820 -0.019 0.000 2.259 144 A HA -0.133 4.188 4.320 0.003 0.000 0.212 144 A C 1.811 179.387 177.584 -0.013 0.000 1.178 144 A CA 1.228 53.252 52.037 -0.022 0.000 0.734 144 A CB -0.332 18.644 19.000 -0.039 0.000 0.774 144 A HN 0.521 nan 8.150 nan 0.000 0.481 145 N N -1.102 117.593 118.700 -0.008 0.000 2.382 145 N HA 0.129 4.871 4.740 0.003 0.000 0.200 145 N C 0.713 176.223 175.510 -0.000 0.000 1.122 145 N CA 0.754 53.801 53.050 -0.004 0.000 0.870 145 N CB -0.783 37.702 38.487 -0.004 0.000 1.176 145 N HN 0.368 nan 8.380 nan 0.000 0.474 146 L N 1.253 122.477 121.223 0.002 0.000 2.473 146 L HA 0.544 4.886 4.340 0.003 0.000 0.280 146 L C -1.358 175.515 176.870 0.005 0.000 1.266 146 L CA 0.012 54.855 54.840 0.006 0.000 0.824 146 L CB -1.679 40.387 42.059 0.011 0.000 1.091 146 L HN 0.297 nan 8.230 nan 0.000 0.534 147 P HA 0.545 nan 4.420 nan 0.000 0.206 147 P C 0.407 177.711 177.300 0.007 0.000 1.867 147 P CA 1.257 64.360 63.100 0.006 0.000 0.991 147 P CB -0.653 31.050 31.700 0.005 0.000 1.822 148 E N -1.112 119.093 120.200 0.007 0.000 3.540 148 E HA -0.204 4.148 4.350 0.003 0.000 0.294 148 E C 0.827 177.434 176.600 0.011 0.000 0.793 148 E CA 1.668 58.073 56.400 0.009 0.000 0.971 148 E CB -2.198 27.506 29.700 0.006 0.000 1.493 148 E HN 1.205 nan 8.360 nan 0.000 0.464 149 G N -3.934 104.873 108.800 0.011 0.000 2.620 149 G HA2 0.757 4.718 3.960 0.003 0.000 0.301 149 G HA3 0.757 4.718 3.960 0.003 0.000 0.301 149 G C 0.705 175.614 174.900 0.015 0.000 1.347 149 G CA 1.549 46.656 45.100 0.013 0.000 0.971 149 G HN 1.716 nan 8.290 nan 0.000 0.488 150 E N -2.345 117.866 120.200 0.018 0.000 3.413 150 E HA -0.004 4.348 4.350 0.003 0.000 0.300 150 E C 0.684 177.299 176.600 0.025 0.000 0.891 150 E CA 2.216 58.629 56.400 0.021 0.000 1.050 150 E CB -2.573 27.137 29.700 0.015 0.000 1.534 150 E HN 2.087 nan 8.360 nan 0.000 0.436 151 K N -0.010 120.406 120.400 0.027 0.000 2.316 151 K HA 0.757 5.079 4.320 0.003 0.000 0.289 151 K C 0.645 177.270 176.600 0.042 0.000 1.070 151 K CA 0.683 56.987 56.287 0.029 0.000 0.928 151 K CB 0.082 32.596 32.500 0.024 0.000 1.039 151 K HN 1.727 nan 8.250 nan 0.000 0.480 152 K N 1.823 122.250 120.400 0.046 0.000 2.494 152 K HA 0.232 4.554 4.320 0.003 0.000 0.273 152 K C 0.109 176.751 176.600 0.070 0.000 0.970 152 K CA 0.572 56.896 56.287 0.061 0.000 0.963 152 K CB 0.028 32.564 32.500 0.060 0.000 0.913 152 K HN 0.833 nan 8.250 nan 0.000 0.502 153 Q N 0.442 120.293 119.800 0.084 0.000 2.284 153 Q HA 0.423 4.765 4.340 0.003 0.000 0.269 153 Q C -1.058 174.992 176.000 0.084 0.000 1.026 153 Q CA -0.974 54.880 55.803 0.084 0.000 0.831 153 Q CB 1.865 30.656 28.738 0.088 0.000 1.322 153 Q HN 0.600 nan 8.270 nan 0.000 0.419 154 I N 1.626 122.243 120.570 0.077 0.000 2.664 154 I HA 0.419 4.591 4.170 0.003 0.000 0.308 154 I C 0.576 176.712 176.117 0.031 0.000 0.984 154 I CA -0.413 60.924 61.300 0.061 0.000 1.213 154 I CB 1.574 39.623 38.000 0.081 0.000 1.379 154 I HN 0.686 nan 8.210 nan 0.000 0.501 155 T N 1.207 115.770 114.554 0.015 0.000 3.089 155 T HA 0.507 4.859 4.350 0.003 0.000 0.340 155 T C -0.563 174.160 174.700 0.038 0.000 1.008 155 T CA -0.603 61.529 62.100 0.052 0.000 1.096 155 T CB 0.255 69.155 68.868 0.052 0.000 1.024 155 T HN 0.165 nan 8.240 nan 0.000 0.477 156 V N 3.593 123.504 119.914 -0.005 0.000 2.655 156 V HA 0.502 4.623 4.120 0.003 0.000 0.300 156 V C 0.289 176.384 176.094 0.002 0.000 1.044 156 V CA -0.239 62.045 62.300 -0.027 0.000 1.095 156 V CB 1.048 32.809 31.823 -0.105 0.000 0.952 156 V HN 0.811 nan 8.190 nan 0.000 0.485 157 V N 3.112 122.976 119.914 -0.083 0.000 2.808 157 V HA 0.991 5.112 4.120 0.003 0.000 0.308 157 V C 0.262 176.156 176.094 -0.332 0.000 1.099 157 V CA 0.126 62.309 62.300 -0.195 0.000 0.920 157 V CB 1.807 33.416 31.823 -0.357 0.000 1.014 157 V HN 1.185 nan 8.190 nan 0.000 0.425 158 G N 1.948 110.627 108.800 -0.203 0.000 2.506 158 G HA2 0.792 4.753 3.960 0.003 0.000 0.292 158 G HA3 0.792 4.753 3.960 0.003 0.000 0.292 158 G C -1.519 173.363 174.900 -0.029 0.000 1.425 158 G CA 0.017 45.029 45.100 -0.148 0.000 0.788 158 G HN 1.153 nan 8.290 nan 0.000 0.490 159 A N -0.401 122.444 122.820 0.042 0.000 2.340 159 A HA 0.926 5.248 4.320 0.003 0.000 0.331 159 A C -0.174 177.625 177.584 0.358 0.000 1.140 159 A CA -0.503 51.633 52.037 0.164 0.000 0.801 159 A CB 1.730 20.767 19.000 0.062 0.000 1.234 159 A HN 0.945 nan 8.150 nan 0.000 0.469 160 T N 1.075 115.884 114.554 0.426 0.000 2.848 160 T HA 0.413 4.765 4.350 0.003 0.000 0.285 160 T C 1.027 175.723 174.700 -0.007 0.000 0.995 160 T CA 0.184 62.437 62.100 0.254 0.000 0.970 160 T CB 1.531 70.455 68.868 0.093 0.000 0.976 160 T HN 0.886 nan 8.240 nan 0.000 0.441 161 S N 1.105 116.418 115.700 -0.646 0.000 2.575 161 S HA 0.455 4.926 4.470 0.003 0.000 0.215 161 S C 1.295 175.636 174.600 -0.431 0.000 0.966 161 S CA 0.438 57.938 58.200 -1.167 0.000 0.911 161 S CB 0.245 62.438 63.200 -1.679 0.000 0.780 161 S HN 1.019 nan 8.310 nan 0.000 0.514 162 G N 2.257 110.909 108.800 -0.246 0.000 2.953 162 G HA2 0.012 3.974 3.960 0.003 0.000 0.109 162 G HA3 0.012 3.974 3.960 0.003 0.000 0.109 162 G C 0.256 175.078 174.900 -0.130 0.000 1.058 162 G CA 0.389 45.394 45.100 -0.158 0.000 1.189 162 G HN 0.414 nan 8.290 nan 0.000 0.428 163 D N 1.039 121.398 120.400 -0.069 0.000 2.338 163 D HA -0.018 4.623 4.640 0.003 0.000 0.224 163 D C 2.430 178.705 176.300 -0.042 0.000 0.967 163 D CA 2.555 56.515 54.000 -0.067 0.000 0.896 163 D CB -1.094 39.691 40.800 -0.026 0.000 1.028 163 D HN 0.592 nan 8.370 nan 0.000 0.493 164 T N -0.135 114.413 114.554 -0.010 0.000 2.656 164 T HA -0.281 4.070 4.350 0.003 0.000 0.262 164 T C 2.265 176.968 174.700 0.005 0.000 1.070 164 T CA 2.752 64.856 62.100 0.007 0.000 1.160 164 T CB -1.726 67.168 68.868 0.044 0.000 0.855 164 T HN 0.271 nan 8.240 nan 0.000 0.456 165 G N 0.718 109.524 108.800 0.009 0.000 2.432 165 G HA2 -0.140 3.822 3.960 0.003 0.000 0.219 165 G HA3 -0.140 3.822 3.960 0.003 0.000 0.219 165 G C 1.900 176.809 174.900 0.016 0.000 1.135 165 G CA 1.126 46.238 45.100 0.020 0.000 0.767 165 G HN 0.623 nan 8.290 nan 0.000 0.550 166 S N 1.312 117.007 115.700 -0.008 0.000 2.365 166 S HA -0.151 4.320 4.470 0.003 0.000 0.225 166 S C 2.812 177.440 174.600 0.048 0.000 1.039 166 S CA 1.429 59.637 58.200 0.014 0.000 1.033 166 S CB -0.560 62.584 63.200 -0.093 0.000 0.887 166 S HN 0.629 nan 8.310 nan 0.000 0.447 167 A N 1.685 124.494 122.820 -0.019 0.000 1.883 167 A HA 0.002 4.324 4.320 0.003 0.000 0.217 167 A C 2.399 180.009 177.584 0.044 0.000 1.186 167 A CA 1.968 53.996 52.037 -0.014 0.000 0.624 167 A CB -1.221 17.746 19.000 -0.054 0.000 0.822 167 A HN 0.556 nan 8.150 nan 0.000 0.444 168 A N -0.180 122.659 122.820 0.032 0.000 1.902 168 A HA -0.064 4.257 4.320 0.003 0.000 0.217 168 A C 2.136 179.732 177.584 0.019 0.000 1.181 168 A CA 1.487 53.535 52.037 0.019 0.000 0.623 168 A CB -0.613 18.391 19.000 0.006 0.000 0.818 168 A HN 0.509 nan 8.150 nan 0.000 0.443 169 I N -1.966 118.633 120.570 0.048 0.000 2.163 169 I HA -0.281 3.890 4.170 0.003 0.000 0.243 169 I C 2.237 178.357 176.117 0.006 0.000 1.085 169 I CA 1.500 62.809 61.300 0.014 0.000 1.347 169 I CB -0.439 37.584 38.000 0.038 0.000 1.044 169 I HN 0.370 nan 8.210 nan 0.000 0.408 170 Y N 0.690 120.952 120.300 -0.063 0.000 2.509 170 Y HA -0.019 4.533 4.550 0.003 0.000 0.293 170 Y C 2.433 178.303 175.900 -0.051 0.000 1.133 170 Y CA 0.965 59.030 58.100 -0.058 0.000 1.283 170 Y CB -0.723 37.701 38.460 -0.060 0.000 1.001 170 Y HN 0.092 nan 8.280 nan 0.000 0.555 171 G N -1.370 107.483 108.800 0.089 0.000 2.683 171 G HA2 0.016 3.977 3.960 0.003 0.000 0.213 171 G HA3 0.016 3.977 3.960 0.003 0.000 0.213 171 G C 1.284 176.173 174.900 -0.017 0.000 1.142 171 G CA 0.272 45.394 45.100 0.037 0.000 0.793 171 G HN 0.377 nan 8.290 nan 0.000 0.534 172 L N 0.082 121.277 121.223 -0.048 0.000 2.749 172 L HA 0.256 4.597 4.340 0.003 0.000 0.242 172 L C 1.264 178.073 176.870 -0.103 0.000 1.103 172 L CA -0.467 54.322 54.840 -0.084 0.000 0.906 172 L CB 0.221 42.209 42.059 -0.118 0.000 1.228 172 L HN 0.159 nan 8.230 nan 0.000 0.517 173 R N 1.074 121.499 120.500 -0.125 0.000 2.504 173 R HA 0.160 4.501 4.340 0.003 0.000 0.291 173 R C 0.880 177.107 176.300 -0.121 0.000 0.974 173 R CA 0.785 56.787 56.100 -0.163 0.000 1.077 173 R CB -0.199 29.947 30.300 -0.257 0.000 0.926 173 R HN 0.191 nan 8.270 nan 0.000 0.407 174 G N 1.948 110.683 108.800 -0.109 0.000 2.155 174 G HA2 -0.270 3.691 3.960 0.003 0.000 0.257 174 G HA3 -0.270 3.691 3.960 0.003 0.000 0.257 174 G C -0.281 174.586 174.900 -0.054 0.000 0.983 174 G CA 0.217 45.270 45.100 -0.078 0.000 0.676 174 G HN 0.594 nan 8.290 nan 0.000 0.528 175 K N 1.001 121.369 120.400 -0.054 0.000 2.234 175 K HA 0.317 4.639 4.320 0.003 0.000 0.282 175 K C 0.860 177.449 176.600 -0.019 0.000 1.039 175 K CA -0.538 55.731 56.287 -0.030 0.000 0.928 175 K CB 0.917 33.401 32.500 -0.027 0.000 1.039 175 K HN 0.123 nan 8.250 nan 0.000 0.470 176 K N 2.121 122.518 120.400 -0.005 0.000 2.561 176 K HA -0.116 4.206 4.320 0.003 0.000 0.280 176 K C -0.056 176.554 176.600 0.016 0.000 0.975 176 K CA 0.598 56.887 56.287 0.003 0.000 1.024 176 K CB 0.081 32.585 32.500 0.006 0.000 0.883 176 K HN 0.623 nan 8.250 nan 0.000 0.496 177 D N -0.065 120.346 120.400 0.019 0.000 2.702 177 D HA -0.187 4.454 4.640 0.003 0.000 0.233 177 D C -0.510 175.812 176.300 0.037 0.000 1.164 177 D CA 0.732 54.752 54.000 0.034 0.000 0.638 177 D CB -0.910 39.916 40.800 0.043 0.000 1.041 177 D HN 0.115 nan 8.370 nan 0.000 0.422 178 V N -0.430 119.491 119.914 0.012 0.000 3.049 178 V HA 0.688 4.810 4.120 0.003 0.000 0.309 178 V C 0.002 176.073 176.094 -0.037 0.000 1.148 178 V CA -0.573 61.721 62.300 -0.010 0.000 0.990 178 V CB 2.552 34.353 31.823 -0.036 0.000 1.039 178 V HN 0.285 nan 8.190 nan 0.000 0.430 179 S N 1.198 116.869 115.700 -0.049 0.000 2.536 179 S HA 0.851 5.322 4.470 0.003 0.000 0.271 179 S C -1.436 173.052 174.600 -0.187 0.000 1.134 179 S CA -0.727 57.400 58.200 -0.122 0.000 0.897 179 S CB 1.899 65.105 63.200 0.010 0.000 1.094 179 S HN 0.616 nan 8.310 nan 0.000 0.473 180 V N 2.692 122.370 119.914 -0.393 0.000 2.444 180 V HA 0.578 4.700 4.120 0.003 0.000 0.294 180 V C -1.493 174.270 176.094 -0.552 0.000 1.022 180 V CA -0.479 61.626 62.300 -0.325 0.000 0.850 180 V CB 0.743 32.433 31.823 -0.220 0.000 0.992 180 V HN 0.866 nan 8.190 nan 0.000 0.426 181 F N 5.085 124.989 119.950 -0.076 0.000 2.427 181 F HA 0.649 5.177 4.527 0.002 0.000 0.348 181 F C 0.035 175.789 175.800 -0.076 0.000 1.125 181 F CA -0.510 57.448 58.000 -0.070 0.000 0.989 181 F CB 1.571 40.522 39.000 -0.082 0.000 1.165 181 F HN 0.239 nan 8.300 nan 0.000 0.442 182 I N 5.105 125.722 120.570 0.079 0.000 2.418 182 I HA 0.287 4.458 4.170 0.003 0.000 0.287 182 I C -1.087 175.094 176.117 0.108 0.000 1.008 182 I CA -0.907 60.438 61.300 0.075 0.000 1.104 182 I CB 1.551 39.595 38.000 0.073 0.000 1.264 182 I HN 0.271 nan 8.210 nan 0.000 0.438 183 L N 7.874 129.137 121.223 0.067 0.000 2.375 183 L HA 0.393 4.735 4.340 0.003 0.000 0.271 183 L C -0.551 176.416 176.870 0.162 0.000 1.107 183 L CA -0.274 54.580 54.840 0.025 0.000 0.806 183 L CB 0.289 42.331 42.059 -0.028 0.000 1.146 183 L HN 0.430 nan 8.230 nan 0.000 0.447 184 Y N 1.036 121.366 120.300 0.051 0.000 2.519 184 Y HA 0.678 5.229 4.550 0.002 0.000 0.336 184 Y C -3.029 172.922 175.900 0.084 0.000 1.089 184 Y CA -2.990 55.169 58.100 0.098 0.000 1.025 184 Y CB 1.138 39.624 38.460 0.043 0.000 1.318 184 Y HN 0.455 nan 8.280 nan 0.000 0.452 185 P HA 0.071 nan 4.420 nan 0.000 0.271 185 P C -0.371 177.078 177.300 0.249 0.000 1.226 185 P CA 0.281 63.505 63.100 0.207 0.000 0.765 185 P CB 1.149 32.999 31.700 0.249 0.000 0.835 186 T N 2.200 116.841 114.554 0.144 0.000 2.926 186 T HA 0.305 4.657 4.350 0.003 0.000 0.307 186 T C 1.608 176.426 174.700 0.196 0.000 1.059 186 T CA 0.999 63.222 62.100 0.204 0.000 1.122 186 T CB -0.017 68.981 68.868 0.217 0.000 0.972 186 T HN 0.761 nan 8.240 nan 0.000 0.545 187 G N 1.990 110.909 108.800 0.199 0.000 2.238 187 G HA2 -0.328 3.633 3.960 0.003 0.000 0.270 187 G HA3 -0.328 3.633 3.960 0.003 0.000 0.270 187 G C 1.243 176.202 174.900 0.098 0.000 0.977 187 G CA 0.305 45.483 45.100 0.131 0.000 0.639 187 G HN 0.625 nan 8.290 nan 0.000 0.544 188 R N -0.506 120.066 120.500 0.120 0.000 2.280 188 R HA 0.291 4.633 4.340 0.003 0.000 0.195 188 R C 0.809 177.132 176.300 0.038 0.000 0.935 188 R CA 0.195 56.347 56.100 0.087 0.000 1.033 188 R CB 0.319 30.693 30.300 0.123 0.000 0.964 188 R HN 0.411 nan 8.270 nan 0.000 0.489 189 I N 2.557 123.145 120.570 0.030 0.000 2.321 189 I HA 0.069 4.240 4.170 0.003 0.000 0.291 189 I C 0.914 176.978 176.117 -0.089 0.000 0.998 189 I CA -0.868 60.384 61.300 -0.080 0.000 1.227 189 I CB 1.251 39.110 38.000 -0.235 0.000 1.368 189 I HN 0.003 nan 8.210 nan 0.000 0.466 190 S N 7.622 123.263 115.700 -0.098 0.000 2.560 190 S HA 0.127 4.599 4.470 0.003 0.000 0.276 190 S C -1.701 172.828 174.600 -0.117 0.000 1.350 190 S CA -0.587 57.556 58.200 -0.096 0.000 1.024 190 S CB 0.361 63.493 63.200 -0.113 0.000 0.864 190 S HN 0.436 nan 8.310 nan 0.000 0.536 191 P HA -0.136 nan 4.420 nan 0.000 0.214 191 P C 1.477 178.708 177.300 -0.116 0.000 1.169 191 P CA 1.381 64.429 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 -1.089 119.401 120.570 -0.134 0.000 2.335 192 I HA -0.278 3.894 4.170 0.003 0.000 0.251 192 I C 2.346 178.351 176.117 -0.186 0.000 1.129 192 I CA 1.516 62.721 61.300 -0.158 0.000 1.402 192 I CB -0.627 37.265 38.000 -0.180 0.000 1.069 192 I HN 0.075 nan 8.210 nan 0.000 0.424 193 Q N 0.201 119.877 119.800 -0.207 0.000 2.137 193 Q HA -0.203 4.138 4.340 0.003 0.000 0.198 193 Q C 2.117 177.983 176.000 -0.223 0.000 0.960 193 Q CA 1.130 56.801 55.803 -0.219 0.000 0.847 193 Q CB -0.089 28.511 28.738 -0.229 0.000 0.915 193 Q HN 0.499 nan 8.270 nan 0.000 0.448 194 E N 1.299 121.352 120.200 -0.245 0.000 2.107 194 E HA -0.192 4.159 4.350 0.003 0.000 0.191 194 E C 1.491 177.996 176.600 -0.158 0.000 0.982 194 E CA 0.751 56.981 56.400 -0.284 0.000 0.809 194 E CB 0.218 29.756 29.700 -0.270 0.000 0.756 194 E HN 0.352 nan 8.360 nan 0.000 0.459 195 E N 0.545 120.675 120.200 -0.117 0.000 2.110 195 E HA -0.151 4.201 4.350 0.003 0.000 0.193 195 E C 0.922 177.498 176.600 -0.040 0.000 0.988 195 E CA 0.634 56.992 56.400 -0.071 0.000 0.804 195 E CB 0.025 29.682 29.700 -0.073 0.000 0.745 195 E HN 0.343 nan 8.360 nan 0.000 0.458 199 T N 2.053 116.597 114.554 -0.016 0.000 2.851 199 T HA 0.202 4.554 4.350 0.003 0.000 0.262 199 T C 1.052 175.726 174.700 -0.043 0.000 1.043 199 T CA 1.011 63.101 62.100 -0.016 0.000 1.140 199 T CB -0.182 68.690 68.868 0.007 0.000 0.872 199 T HN 0.510 nan 8.240 nan 0.000 0.446 200 V N 5.424 125.289 119.914 -0.082 0.000 2.625 200 V HA -0.010 4.111 4.120 0.003 0.000 0.305 200 V C -0.809 175.204 176.094 -0.134 0.000 1.055 200 V CA -0.993 61.202 62.300 -0.176 0.000 1.209 200 V CB 1.028 32.628 31.823 -0.371 0.000 0.877 200 V HN 0.250 nan 8.190 nan 0.000 0.489 201 P HA -0.071 nan 4.420 nan 0.000 0.216 201 P C 0.348 177.590 177.300 -0.096 0.000 1.153 201 P CA 0.407 63.456 63.100 -0.086 0.000 0.844 201 P CB -0.101 31.559 31.700 -0.067 0.000 0.787 202 D N 1.231 121.558 120.400 -0.121 0.000 2.795 202 D HA -0.130 4.511 4.640 0.003 0.000 0.221 202 D C 1.236 177.469 176.300 -0.112 0.000 1.108 202 D CA 0.897 54.826 54.000 -0.118 0.000 0.832 202 D CB 0.859 41.569 40.800 -0.150 0.000 1.183 202 D HN 0.355 nan 8.370 nan 0.000 0.503 203 E N 1.515 121.661 120.200 -0.090 0.000 2.107 203 E HA -0.158 4.193 4.350 0.003 0.000 0.191 203 E C 1.543 178.075 176.600 -0.114 0.000 0.982 203 E CA 0.384 56.736 56.400 -0.081 0.000 0.809 203 E CB -0.030 29.641 29.700 -0.048 0.000 0.756 203 E HN 0.466 nan 8.360 nan 0.000 0.459 204 N N 1.233 119.858 118.700 -0.125 0.000 2.635 204 N HA -0.077 4.665 4.740 0.003 0.000 0.191 204 N C -0.005 175.331 175.510 -0.290 0.000 1.155 204 N CA 0.456 53.407 53.050 -0.166 0.000 0.927 204 N CB 0.002 38.416 38.487 -0.123 0.000 0.976 204 N HN -0.082 nan 8.380 nan 0.000 0.448 205 V N 0.279 120.028 119.914 -0.276 0.000 2.555 205 V HA 0.430 4.551 4.120 0.003 0.000 0.302 205 V C -0.391 175.517 176.094 -0.310 0.000 1.038 205 V CA -0.760 61.344 62.300 -0.328 0.000 0.887 205 V CB 1.859 33.543 31.823 -0.232 0.000 0.991 205 V HN 0.103 nan 8.190 nan 0.000 0.434 206 Q N 2.657 122.234 119.800 -0.372 0.000 2.444 206 Q HA 0.288 4.630 4.340 0.003 0.000 0.239 206 Q C -0.538 175.421 176.000 -0.068 0.000 0.853 206 Q CA -0.315 55.376 55.803 -0.187 0.000 0.856 206 Q CB 2.204 30.868 28.738 -0.123 0.000 1.413 206 Q HN 1.042 nan 8.270 nan 0.000 0.437 207 T N 0.475 115.026 114.554 -0.004 0.000 2.904 207 T HA 0.722 5.074 4.350 0.003 0.000 0.290 207 T C 0.420 175.125 174.700 0.009 0.000 1.018 207 T CA -0.584 61.559 62.100 0.070 0.000 1.075 207 T CB 0.825 69.817 68.868 0.207 0.000 0.986 207 T HN 0.428 nan 8.240 nan 0.000 0.523 208 L N 2.258 123.442 121.223 -0.065 0.000 2.325 208 L HA 0.422 4.763 4.340 0.003 0.000 0.281 208 L C 0.533 177.071 176.870 -0.553 0.000 1.004 208 L CA -0.868 53.852 54.840 -0.200 0.000 0.823 208 L CB 1.979 43.986 42.059 -0.086 0.000 1.236 208 L HN 0.739 nan 8.230 nan 0.000 0.415 209 S N 2.909 118.180 115.700 -0.715 0.000 3.869 209 S HA 0.247 4.719 4.470 0.003 0.000 0.241 209 S C 0.055 174.396 174.600 -0.433 0.000 1.363 209 S CA -0.592 57.002 58.200 -1.010 0.000 0.894 209 S CB -0.296 62.224 63.200 -1.134 0.000 1.519 209 S HN 0.324 nan 8.310 nan 0.000 0.470 210 V N 4.987 124.704 119.914 -0.328 0.000 2.485 210 V HA 0.064 4.186 4.120 0.003 0.000 0.287 210 V C 0.908 176.985 176.094 -0.029 0.000 1.022 210 V CA 0.085 62.316 62.300 -0.115 0.000 1.067 210 V CB 0.622 32.396 31.823 -0.082 0.000 0.967 210 V HN 0.660 nan 8.190 nan 0.000 0.479 211 T N 5.561 120.135 114.554 0.032 0.000 2.776 211 T HA 0.568 4.919 4.350 0.003 0.000 0.292 211 T C 0.662 175.390 174.700 0.046 0.000 0.921 211 T CA 0.634 62.774 62.100 0.066 0.000 1.038 211 T CB 0.318 69.233 68.868 0.078 0.000 0.910 211 T HN 1.168 nan 8.240 nan 0.000 0.536 212 G N 2.563 111.396 108.800 0.055 0.000 2.441 212 G HA2 0.476 4.438 3.960 0.003 0.000 0.225 212 G HA3 0.476 4.438 3.960 0.003 0.000 0.225 212 G C -0.348 174.595 174.900 0.073 0.000 1.200 212 G CA -0.162 44.967 45.100 0.050 0.000 0.947 212 G HN 0.733 nan 8.290 nan 0.000 0.484 213 T N -2.075 112.520 114.554 0.070 0.000 2.910 213 T HA 0.590 4.942 4.350 0.003 0.000 0.279 213 T C 0.934 175.722 174.700 0.146 0.000 0.989 213 T CA 0.184 62.348 62.100 0.107 0.000 0.968 213 T CB 1.678 70.597 68.868 0.084 0.000 1.135 213 T HN 0.844 nan 8.240 nan 0.000 0.562 214 F N 1.118 121.097 119.950 0.049 0.000 2.187 214 F HA 0.129 4.658 4.527 0.002 0.000 0.295 214 F C 2.531 178.358 175.800 0.045 0.000 1.091 214 F CA 2.002 60.034 58.000 0.054 0.000 1.308 214 F CB -1.006 38.031 39.000 0.062 0.000 1.030 214 F HN 0.800 nan 8.300 nan 0.000 0.487 215 D N -0.160 120.181 120.400 -0.099 0.000 2.351 215 D HA -0.185 4.456 4.640 0.003 0.000 0.216 215 D C 1.889 178.099 176.300 -0.151 0.000 0.968 215 D CA 1.158 55.053 54.000 -0.175 0.000 0.899 215 D CB -0.870 39.916 40.800 -0.023 0.000 0.907 215 D HN 0.334 nan 8.370 nan 0.000 0.514 216 N N -0.492 118.151 118.700 -0.095 0.000 2.207 216 N HA -0.084 4.657 4.740 0.003 0.000 0.182 216 N C 1.785 177.234 175.510 -0.101 0.000 1.020 216 N CA 1.085 54.098 53.050 -0.062 0.000 0.858 216 N CB -0.251 38.230 38.487 -0.010 0.000 0.991 216 N HN 0.489 nan 8.380 nan 0.000 0.427 217 C N 0.688 119.901 119.300 -0.145 0.000 2.432 217 C HA 0.031 4.492 4.460 0.003 0.000 0.282 217 C C 2.650 177.513 174.990 -0.211 0.000 1.388 217 C CA 0.165 59.093 59.018 -0.149 0.000 1.777 217 C CB -0.900 26.792 27.740 -0.081 0.000 1.882 217 C HN 0.468 nan 8.230 nan 0.000 0.520 218 Q N 1.248 120.861 119.800 -0.311 0.000 2.119 218 Q HA -0.041 4.300 4.340 0.003 0.000 0.201 218 Q C 2.096 178.029 176.000 -0.112 0.000 0.972 218 Q CA 2.428 58.090 55.803 -0.235 0.000 0.847 218 Q CB -0.347 28.238 28.738 -0.256 0.000 0.903 218 Q HN 0.824 nan 8.270 nan 0.000 0.433 219 D N -0.677 119.665 120.400 -0.097 0.000 2.183 219 D HA 0.013 4.654 4.640 0.003 0.000 0.205 219 D C 1.734 178.005 176.300 -0.047 0.000 0.962 219 D CA 1.147 55.118 54.000 -0.049 0.000 0.849 219 D CB -0.861 39.916 40.800 -0.037 0.000 0.978 219 D HN 0.332 nan 8.370 nan 0.000 0.488 220 I N -0.371 120.161 120.570 -0.064 0.000 3.241 220 I HA 0.546 4.718 4.170 0.003 0.000 0.280 220 I C 2.463 178.529 176.117 -0.085 0.000 1.320 220 I CA 1.860 63.124 61.300 -0.059 0.000 1.413 220 I CB -0.971 36.996 38.000 -0.055 0.000 1.060 220 I HN 0.654 nan 8.210 nan 0.000 0.500 221 V N -1.318 118.532 119.914 -0.106 0.000 3.431 221 V HA 0.319 4.441 4.120 0.003 0.000 0.255 221 V C 2.396 178.406 176.094 -0.141 0.000 1.403 221 V CA 1.337 63.530 62.300 -0.178 0.000 1.101 221 V CB -0.573 31.118 31.823 -0.219 0.000 0.891 221 V HN 0.499 nan 8.190 nan 0.000 0.446 222 K N 0.709 121.095 120.400 -0.024 0.000 2.148 222 K HA 0.264 4.586 4.320 0.003 0.000 0.204 222 K C 2.307 178.968 176.600 0.101 0.000 1.050 222 K CA 2.039 58.392 56.287 0.109 0.000 0.942 222 K CB -1.007 31.537 32.500 0.074 0.000 0.724 222 K HN 1.243 nan 8.250 nan 0.000 0.446 223 A N 1.199 124.036 122.820 0.030 0.000 1.858 223 A HA 0.152 4.474 4.320 0.003 0.000 0.216 223 A C 2.760 180.359 177.584 0.025 0.000 1.190 223 A CA 2.733 54.788 52.037 0.030 0.000 0.617 223 A CB -1.039 17.968 19.000 0.012 0.000 0.827 223 A HN 1.135 nan 8.150 nan 0.000 0.443 224 I N -1.903 118.637 120.570 -0.050 0.000 2.335 224 I HA -0.110 4.062 4.170 0.003 0.000 0.251 224 I C 2.557 178.608 176.117 -0.111 0.000 1.129 224 I CA 2.043 63.240 61.300 -0.172 0.000 1.402 224 I CB -1.520 36.282 38.000 -0.330 0.000 1.069 224 I HN 0.522 nan 8.210 nan 0.000 0.424 225 F N 0.998 120.856 119.950 -0.154 0.000 2.074 225 F HA -0.000 4.528 4.527 0.002 0.000 0.293 225 F C 2.699 178.460 175.800 -0.064 0.000 1.116 225 F CA 0.975 58.906 58.000 -0.116 0.000 1.212 225 F CB -0.493 38.462 39.000 -0.075 0.000 0.998 225 F HN 0.320 nan 8.300 nan 0.000 0.471 226 G N 0.133 109.029 108.800 0.161 0.000 2.532 226 G HA2 -0.084 3.878 3.960 0.003 0.000 0.222 226 G HA3 -0.084 3.878 3.960 0.003 0.000 0.222 226 G C 0.307 175.252 174.900 0.074 0.000 1.102 226 G CA 1.379 46.523 45.100 0.073 0.000 0.742 226 G HN 0.673 nan 8.290 nan 0.000 0.577 227 D N -1.761 118.697 120.400 0.096 0.000 5.308 227 D HA 0.155 4.797 4.640 0.003 0.000 0.305 227 D C 0.524 176.914 176.300 0.149 0.000 2.365 227 D CA 1.740 55.820 54.000 0.133 0.000 1.346 227 D CB -1.148 39.731 40.800 0.131 0.000 1.074 227 D HN 1.202 nan 8.370 nan 0.000 1.238 228 K N -2.912 117.601 120.400 0.187 0.000 1.702 228 K HA 0.432 4.754 4.320 0.003 0.000 0.276 228 K C 0.643 177.323 176.600 0.133 0.000 0.624 228 K CA 0.039 56.410 56.287 0.141 0.000 0.378 228 K CB -0.167 32.424 32.500 0.151 0.000 2.180 228 K HN 0.361 nan 8.250 nan 0.000 0.753 229 E N 0.394 120.651 120.200 0.095 0.000 2.512 229 E HA 0.174 4.526 4.350 0.003 0.000 0.195 229 E C -0.625 176.011 176.600 0.060 0.000 1.083 229 E CA 0.174 56.598 56.400 0.039 0.000 0.873 229 E CB -0.190 29.492 29.700 -0.029 0.000 0.897 229 E HN 0.212 nan 8.360 nan 0.000 0.514 230 F N 2.389 122.374 119.950 0.058 0.000 2.640 230 F HA 0.149 4.677 4.527 0.002 0.000 0.354 230 F C 0.337 176.210 175.800 0.121 0.000 1.213 230 F CA -1.375 56.689 58.000 0.107 0.000 1.314 230 F CB -1.066 37.990 39.000 0.094 0.000 1.679 230 F HN -0.028 nan 8.300 nan 0.000 0.622 235 N N 2.339 121.136 118.700 0.162 0.000 1.874 235 N HA -0.126 4.615 4.740 0.003 0.000 0.333 235 N C -0.416 175.117 175.510 0.038 0.000 1.214 235 N CA 0.801 53.909 53.050 0.096 0.000 0.856 235 N CB 0.178 38.723 38.487 0.097 0.000 1.109 235 N HN 0.381 nan 8.380 nan 0.000 0.525 236 V N 1.710 121.659 119.914 0.058 0.000 2.333 236 V HA 0.385 4.507 4.120 0.003 0.000 0.274 236 V C 1.431 177.598 176.094 0.121 0.000 1.028 236 V CA -0.808 61.520 62.300 0.046 0.000 0.851 236 V CB 1.291 33.143 31.823 0.048 0.000 1.000 236 V HN 0.640 nan 8.190 nan 0.000 0.456 237 G N 3.513 112.372 108.800 0.097 0.000 2.653 237 G HA2 0.595 4.556 3.960 0.003 0.000 0.265 237 G HA3 0.595 4.556 3.960 0.003 0.000 0.265 237 G C -0.239 174.819 174.900 0.263 0.000 1.237 237 G CA 0.200 45.361 45.100 0.102 0.000 0.946 237 G HN 1.143 nan 8.290 nan 0.000 0.522 238 A N -1.137 121.815 122.820 0.221 0.000 2.449 238 A HA 0.584 4.906 4.320 0.003 0.000 0.302 238 A C -0.763 176.968 177.584 0.245 0.000 1.048 238 A CA -0.496 51.809 52.037 0.447 0.000 0.708 238 A CB 2.048 21.144 19.000 0.159 0.000 1.274 238 A HN 0.948 nan 8.150 nan 0.000 0.410 239 V N 3.349 123.432 119.914 0.282 0.000 2.299 239 V HA 0.215 4.336 4.120 0.003 0.000 0.255 239 V C 0.216 176.412 176.094 0.170 0.000 1.100 239 V CA -0.018 62.372 62.300 0.150 0.000 0.938 239 V CB -0.623 31.261 31.823 0.101 0.000 1.139 239 V HN 0.893 nan 8.190 nan 0.000 0.490 240 N N 1.639 120.424 118.700 0.140 0.000 2.457 240 N HA 0.475 5.216 4.740 0.003 0.000 0.290 240 N C 0.764 176.351 175.510 0.128 0.000 1.232 240 N CA -0.080 53.050 53.050 0.135 0.000 0.852 240 N CB 1.957 40.517 38.487 0.123 0.000 1.313 240 N HN 0.538 nan 8.380 nan 0.000 0.522 241 S N -0.542 115.239 115.700 0.134 0.000 2.603 241 S HA 0.091 4.562 4.470 0.003 0.000 0.232 241 S C 0.674 175.369 174.600 0.158 0.000 1.016 241 S CA -0.318 57.969 58.200 0.144 0.000 0.976 241 S CB -0.270 63.024 63.200 0.158 0.000 0.921 241 S HN 0.543 nan 8.310 nan 0.000 0.516 242 I N -0.360 120.296 120.570 0.143 0.000 3.914 242 I HA 0.414 4.586 4.170 0.003 0.000 0.333 242 I C 0.083 176.298 176.117 0.164 0.000 1.449 242 I CA -0.987 60.401 61.300 0.146 0.000 1.135 242 I CB -0.755 37.302 38.000 0.095 0.000 1.073 242 I HN 0.093 nan 8.210 nan 0.000 0.401 243 N N 1.513 120.316 118.700 0.173 0.000 2.508 243 N HA -0.127 4.615 4.740 0.003 0.000 0.264 243 N C 0.705 176.358 175.510 0.239 0.000 1.216 243 N CA -0.123 53.050 53.050 0.206 0.000 0.943 243 N CB 0.768 39.374 38.487 0.198 0.000 1.113 243 N HN 0.598 nan 8.380 nan 0.000 0.447 244 W N 3.835 125.193 121.300 0.096 0.000 2.388 244 W HA -0.146 4.515 4.660 0.002 0.000 0.294 244 W C 1.428 178.011 176.519 0.106 0.000 1.212 244 W CA 1.226 58.619 57.345 0.079 0.000 1.271 244 W CB -0.118 29.354 29.460 0.020 0.000 1.126 244 W HN 0.706 nan 8.180 nan 0.000 0.535 245 A N 1.366 124.186 122.820 0.001 0.000 1.986 245 A HA -0.230 4.091 4.320 0.003 0.000 0.220 245 A C 2.027 179.597 177.584 -0.024 0.000 1.171 245 A CA 1.703 53.767 52.037 0.046 0.000 0.640 245 A CB -0.824 18.312 19.000 0.227 0.000 0.811 245 A HN 0.375 nan 8.150 nan 0.000 0.451 246 R N -0.563 119.934 120.500 -0.004 0.000 2.070 246 R HA -0.102 4.240 4.340 0.003 0.000 0.232 246 R C 2.042 178.276 176.300 -0.111 0.000 1.138 246 R CA 1.590 57.706 56.100 0.027 0.000 0.936 246 R CB -0.485 29.870 30.300 0.092 0.000 0.839 246 R HN 0.482 nan 8.270 nan 0.000 0.429 247 I N 1.146 121.559 120.570 -0.261 0.000 2.151 247 I HA -0.287 3.885 4.170 0.003 0.000 0.243 247 I C 2.482 178.205 176.117 -0.658 0.000 1.080 247 I CA 1.173 62.226 61.300 -0.411 0.000 1.339 247 I CB -1.219 36.441 38.000 -0.568 0.000 1.039 247 I HN 0.191 nan 8.210 nan 0.000 0.409 248 L N 1.478 122.079 121.223 -1.037 0.000 2.013 248 L HA -0.176 4.165 4.340 0.003 0.000 0.212 248 L C 2.633 179.178 176.870 -0.542 0.000 1.073 248 L CA 2.343 56.628 54.840 -0.926 0.000 0.753 248 L CB -0.966 40.540 42.059 -0.921 0.000 0.890 248 L HN 0.234 nan 8.230 nan 0.000 0.432 249 A N -1.337 121.261 122.820 -0.369 0.000 1.933 249 A HA -0.162 4.159 4.320 0.003 0.000 0.218 249 A C 1.503 179.005 177.584 -0.137 0.000 1.175 249 A CA 0.961 52.850 52.037 -0.247 0.000 0.628 249 A CB -0.530 18.483 19.000 0.020 0.000 0.814 249 A HN 0.636 nan 8.150 nan 0.000 0.444 253 Y N 1.028 121.336 120.300 0.013 0.000 2.497 253 Y HA 0.264 4.816 4.550 0.003 0.000 0.292 253 Y C 1.905 177.840 175.900 0.058 0.000 1.137 253 Y CA 0.273 58.466 58.100 0.155 0.000 1.285 253 Y CB -0.941 37.629 38.460 0.184 0.000 0.991 253 Y HN 0.309 nan 8.280 nan 0.000 0.556 254 Y N -0.564 119.679 120.300 -0.094 0.000 2.163 254 Y HA -0.112 4.440 4.550 0.002 0.000 0.288 254 Y C 2.041 177.916 175.900 -0.042 0.000 1.136 254 Y CA 1.695 59.642 58.100 -0.254 0.000 1.147 254 Y CB -0.808 37.221 38.460 -0.720 0.000 0.987 254 Y HN 0.104 nan 8.280 nan 0.000 0.509 255 F N -1.832 118.154 119.950 0.059 0.000 2.075 255 F HA -0.275 4.253 4.527 0.003 0.000 0.297 255 F C 2.347 178.147 175.800 -0.001 0.000 1.113 255 F CA 1.721 59.679 58.000 -0.071 0.000 1.218 255 F CB -1.173 37.848 39.000 0.036 0.000 0.984 255 F HN 0.019 nan 8.300 nan 0.000 0.472 256 Y N 1.389 121.855 120.300 0.275 0.000 2.040 256 Y HA -0.384 4.168 4.550 0.003 0.000 0.275 256 Y C 2.843 178.906 175.900 0.272 0.000 1.171 256 Y CA 2.026 60.296 58.100 0.282 0.000 1.123 256 Y CB -1.009 37.585 38.460 0.224 0.000 0.963 256 Y HN 0.114 nan 8.280 nan 0.000 0.493 257 S N -0.286 115.523 115.700 0.182 0.000 2.383 257 S HA -0.260 4.212 4.470 0.003 0.000 0.227 257 S C 2.044 176.676 174.600 0.053 0.000 1.026 257 S CA 1.025 59.272 58.200 0.078 0.000 0.981 257 S CB -1.619 61.739 63.200 0.264 0.000 0.818 257 S HN 0.549 nan 8.310 nan 0.000 0.472 258 F N 2.188 122.134 119.950 -0.006 0.000 2.065 258 F HA -0.130 4.399 4.527 0.003 0.000 0.298 258 F C 1.854 177.549 175.800 -0.174 0.000 1.112 258 F CA 1.780 59.697 58.000 -0.140 0.000 1.212 258 F CB -0.654 38.174 39.000 -0.287 0.000 0.975 258 F HN 0.211 nan 8.300 nan 0.000 0.476 259 F N 0.078 120.167 119.950 0.232 0.000 2.171 259 F HA -0.244 4.285 4.527 0.002 0.000 0.300 259 F C 2.529 178.246 175.800 -0.137 0.000 1.090 259 F CA 0.744 58.781 58.000 0.060 0.000 1.293 259 F CB -0.632 38.439 39.000 0.118 0.000 1.013 259 F HN 0.034 nan 8.300 nan 0.000 0.486 260 Q N 0.333 120.080 119.800 -0.089 0.000 2.124 260 Q HA -0.119 4.223 4.340 0.003 0.000 0.202 260 Q C 2.329 178.210 176.000 -0.199 0.000 0.977 260 Q CA 1.416 57.105 55.803 -0.189 0.000 0.850 260 Q CB -0.749 27.808 28.738 -0.303 0.000 0.901 260 Q HN 0.435 nan 8.270 nan 0.000 0.429 261 A N 0.186 122.856 122.820 -0.249 0.000 2.208 261 A HA 0.001 4.323 4.320 0.003 0.000 0.209 261 A C 1.739 179.166 177.584 -0.261 0.000 1.161 261 A CA 1.456 53.306 52.037 -0.310 0.000 0.782 261 A CB -0.039 18.778 19.000 -0.305 0.000 0.816 261 A HN 0.451 nan 8.150 nan 0.000 0.477 262 T N -4.720 109.690 114.554 -0.240 0.000 2.993 262 T HA 0.132 4.484 4.350 0.003 0.000 0.260 262 T C 0.218 174.899 174.700 -0.031 0.000 0.939 262 T CA -0.389 61.602 62.100 -0.182 0.000 0.886 262 T CB -0.367 68.297 68.868 -0.340 0.000 1.209 262 T HN 0.110 nan 8.240 nan 0.000 0.518 263 N N 2.303 121.020 118.700 0.029 0.000 2.411 263 N HA 0.402 5.144 4.740 0.003 0.000 0.261 263 N C 1.517 177.035 175.510 0.014 0.000 1.248 263 N CA 1.794 54.884 53.050 0.066 0.000 0.885 263 N CB 0.584 39.109 38.487 0.063 0.000 1.062 263 N HN 0.679 nan 8.380 nan 0.000 0.471 264 G N 2.749 111.560 108.800 0.019 0.000 4.526 264 G HA2 -0.337 3.624 3.960 0.003 0.000 0.217 264 G HA3 -0.337 3.624 3.960 0.003 0.000 0.217 264 G C 0.071 174.963 174.900 -0.014 0.000 1.428 264 G CA 0.240 45.339 45.100 -0.001 0.000 0.928 264 G HN 0.608 nan 8.290 nan 0.000 0.639 265 K N 1.234 121.619 120.400 -0.026 0.000 2.552 265 K HA 0.146 4.467 4.320 0.003 0.000 0.276 265 K C 0.520 177.098 176.600 -0.037 0.000 0.960 265 K CA 0.948 57.215 56.287 -0.034 0.000 0.961 265 K CB 0.176 32.647 32.500 -0.049 0.000 0.902 265 K HN 0.397 nan 8.250 nan 0.000 0.515 266 D N -0.338 120.040 120.400 -0.037 0.000 2.327 266 D HA -0.045 4.597 4.640 0.003 0.000 0.205 266 D C 0.264 176.535 176.300 -0.049 0.000 0.989 266 D CA 0.714 54.690 54.000 -0.040 0.000 0.873 266 D CB 0.340 41.120 40.800 -0.032 0.000 0.955 266 D HN 0.281 nan 8.370 nan 0.000 0.515 267 S N 0.630 116.299 115.700 -0.051 0.000 2.430 267 S HA 0.138 4.610 4.470 0.003 0.000 0.289 267 S C 0.674 175.222 174.600 -0.086 0.000 1.143 267 S CA -0.501 57.663 58.200 -0.060 0.000 1.067 267 S CB 0.260 63.428 63.200 -0.054 0.000 0.964 267 S HN -0.114 nan 8.310 nan 0.000 0.485 268 K N 3.658 124.013 120.400 -0.075 0.000 2.437 268 K HA 0.102 4.424 4.320 0.003 0.000 0.205 268 K C -0.245 176.328 176.600 -0.045 0.000 1.026 268 K CA -0.005 56.236 56.287 -0.077 0.000 1.153 268 K CB 0.278 32.770 32.500 -0.013 0.000 0.863 268 K HN 0.648 nan 8.250 nan 0.000 0.502 269 K N 1.201 121.558 120.400 -0.072 0.000 2.248 269 K HA 0.359 4.680 4.320 0.003 0.000 0.281 269 K C -0.033 176.472 176.600 -0.158 0.000 1.054 269 K CA -0.632 55.615 56.287 -0.066 0.000 0.903 269 K CB 1.669 34.127 32.500 -0.071 0.000 1.077 269 K HN -0.164 nan 8.250 nan 0.000 0.474 270 V N 0.767 120.597 119.914 -0.141 0.000 2.841 270 V HA 0.558 4.679 4.120 0.003 0.000 0.310 270 V C -1.517 174.399 176.094 -0.297 0.000 1.090 270 V CA -0.816 61.314 62.300 -0.284 0.000 0.930 270 V CB 1.916 33.529 31.823 -0.349 0.000 1.014 270 V HN 0.925 nan 8.190 nan 0.000 0.425 271 K N 4.710 124.841 120.400 -0.449 0.000 2.345 271 K HA 0.614 4.935 4.320 0.003 0.000 0.255 271 K C -1.818 174.628 176.600 -0.257 0.000 0.934 271 K CA -0.604 55.506 56.287 -0.294 0.000 0.801 271 K CB 1.660 33.966 32.500 -0.323 0.000 1.137 271 K HN 0.678 nan 8.250 nan 0.000 0.424 272 F N 3.007 123.004 119.950 0.077 0.000 2.404 272 F HA 0.354 4.882 4.527 0.003 0.000 0.339 272 F C -0.162 175.734 175.800 0.160 0.000 1.105 272 F CA -0.673 57.417 58.000 0.151 0.000 1.087 272 F CB 1.768 40.925 39.000 0.262 0.000 1.143 272 F HN 0.071 nan 8.300 nan 0.000 0.491 273 V N 4.356 124.472 119.914 0.338 0.000 2.448 273 V HA 0.490 4.612 4.120 0.003 0.000 0.295 273 V C -0.689 175.547 176.094 0.237 0.000 1.025 273 V CA -0.800 61.655 62.300 0.257 0.000 0.859 273 V CB 1.722 33.667 31.823 0.203 0.000 0.988 273 V HN 0.467 nan 8.190 nan 0.000 0.431 274 V N 7.074 127.116 119.914 0.215 0.000 2.409 274 V HA 0.383 4.505 4.120 0.003 0.000 0.290 274 V C -2.331 173.837 176.094 0.124 0.000 1.017 274 V CA -1.862 60.535 62.300 0.161 0.000 0.841 274 V CB 2.142 34.078 31.823 0.189 0.000 1.003 274 V HN 0.723 nan 8.190 nan 0.000 0.426 275 P HA 0.184 nan 4.420 nan 0.000 0.266 275 P C -0.324 177.039 177.300 0.104 0.000 1.215 275 P CA 0.347 63.503 63.100 0.093 0.000 0.763 275 P CB 0.885 32.636 31.700 0.086 0.000 0.806 276 S N 1.982 117.766 115.700 0.140 0.000 2.568 276 S HA 0.745 5.216 4.470 0.003 0.000 0.302 276 S C 0.944 175.661 174.600 0.195 0.000 1.082 276 S CA -0.358 57.951 58.200 0.182 0.000 1.009 276 S CB 2.128 65.465 63.200 0.228 0.000 1.069 276 S HN 0.590 nan 8.310 nan 0.000 0.500 277 G N 0.952 109.893 108.800 0.235 0.000 2.443 277 G HA2 0.097 4.058 3.960 0.003 0.000 0.188 277 G HA3 0.097 4.058 3.960 0.003 0.000 0.188 277 G C 0.339 175.385 174.900 0.244 0.000 1.654 277 G CA -0.226 45.002 45.100 0.213 0.000 0.685 277 G HN 0.560 nan 8.290 nan 0.000 0.694 278 N N 0.120 118.989 118.700 0.282 0.000 2.383 278 N HA 0.115 4.856 4.740 0.003 0.000 0.192 278 N C 0.480 176.264 175.510 0.456 0.000 1.141 278 N CA -0.142 53.096 53.050 0.315 0.000 0.851 278 N CB 0.298 38.948 38.487 0.271 0.000 0.976 278 N HN 0.301 nan 8.380 nan 0.000 0.465 279 F N -0.537 119.556 119.950 0.238 0.000 2.705 279 F HA -0.311 4.218 4.527 0.002 0.000 0.413 279 F C 1.609 177.590 175.800 0.301 0.000 0.588 279 F CA 0.869 59.033 58.000 0.272 0.000 1.187 279 F CB -1.288 37.903 39.000 0.318 0.000 1.737 279 F HN 0.155 nan 8.300 nan 0.000 0.285 280 G N -0.074 108.943 108.800 0.361 0.000 2.446 280 G HA2 -0.310 3.651 3.960 0.003 0.000 0.217 280 G HA3 -0.310 3.651 3.960 0.003 0.000 0.217 280 G C 1.207 176.253 174.900 0.244 0.000 1.168 280 G CA 1.207 46.487 45.100 0.301 0.000 0.771 280 G HN 0.487 nan 8.290 nan 0.000 0.551 281 D N 0.463 121.034 120.400 0.287 0.000 2.087 281 D HA -0.102 4.540 4.640 0.003 0.000 0.192 281 D C 2.364 178.792 176.300 0.213 0.000 0.993 281 D CA 0.772 54.955 54.000 0.306 0.000 0.828 281 D CB -0.375 40.552 40.800 0.213 0.000 0.968 281 D HN 0.299 nan 8.370 nan 0.000 0.448 282 I N -0.137 120.457 120.570 0.040 0.000 2.394 282 I HA -0.183 3.989 4.170 0.003 0.000 0.251 282 I C 2.191 178.208 176.117 -0.165 0.000 1.136 282 I CA 0.437 61.695 61.300 -0.069 0.000 1.425 282 I CB 0.040 37.940 38.000 -0.167 0.000 1.079 282 I HN 0.050 nan 8.210 nan 0.000 0.425 283 L N 1.007 122.120 121.223 -0.183 0.000 2.131 283 L HA -0.115 4.226 4.340 0.003 0.000 0.210 283 L C 2.431 179.498 176.870 0.327 0.000 1.092 283 L CA 2.056 56.991 54.840 0.159 0.000 0.759 283 L CB -0.713 41.578 42.059 0.387 0.000 0.903 283 L HN 0.230 nan 8.230 nan 0.000 0.435 284 A N -0.700 122.193 122.820 0.121 0.000 1.969 284 A HA -0.012 4.309 4.320 0.003 0.000 0.218 284 A C 2.294 179.676 177.584 -0.337 0.000 1.169 284 A CA 1.264 53.303 52.037 0.003 0.000 0.635 284 A CB -1.352 17.622 19.000 -0.042 0.000 0.810 284 A HN 0.508 nan 8.150 nan 0.000 0.445 285 G N -1.932 106.370 108.800 -0.831 0.000 2.448 285 G HA2 -0.186 3.776 3.960 0.003 0.000 0.218 285 G HA3 -0.186 3.776 3.960 0.003 0.000 0.218 285 G C 1.462 175.998 174.900 -0.606 0.000 1.135 285 G CA 1.100 45.282 45.100 -1.530 0.000 0.784 285 G HN 0.582 nan 8.290 nan 0.000 0.543 286 Y N 0.733 120.833 120.300 -0.333 0.000 2.200 286 Y HA 0.006 4.558 4.550 0.002 0.000 0.290 286 Y C 2.291 178.060 175.900 -0.218 0.000 1.137 286 Y CA 1.118 59.087 58.100 -0.219 0.000 1.163 286 Y CB -0.335 38.155 38.460 0.049 0.000 0.988 286 Y HN 0.161 nan 8.280 nan 0.000 0.518 287 F N 0.110 119.967 119.950 -0.155 0.000 2.102 287 F HA -0.196 4.333 4.527 0.003 0.000 0.298 287 F C 2.647 178.344 175.800 -0.171 0.000 1.105 287 F CA 1.657 59.575 58.000 -0.135 0.000 1.239 287 F CB -1.044 38.008 39.000 0.088 0.000 0.991 287 F HN 0.155 nan 8.300 nan 0.000 0.474 288 A N -0.349 122.426 122.820 -0.075 0.000 1.940 288 A HA -0.256 4.065 4.320 0.003 0.000 0.219 288 A C 2.219 179.586 177.584 -0.361 0.000 1.176 288 A CA 1.950 53.839 52.037 -0.247 0.000 0.631 288 A CB -0.769 17.778 19.000 -0.755 0.000 0.814 288 A HN 0.370 nan 8.150 nan 0.000 0.446 289 K N -0.335 119.816 120.400 -0.415 0.000 2.026 289 K HA -0.131 4.190 4.320 0.003 0.000 0.208 289 K C 0.545 176.941 176.600 -0.340 0.000 1.048 289 K CA 1.011 57.072 56.287 -0.377 0.000 0.929 289 K CB -0.075 32.199 32.500 -0.376 0.000 0.713 289 K HN 0.222 nan 8.250 nan 0.000 0.439 293 L N 3.539 124.586 121.223 -0.292 0.000 2.700 293 L HA 0.161 4.502 4.340 0.003 0.000 0.272 293 L C -1.456 175.206 176.870 -0.348 0.000 1.176 293 L CA -0.480 54.041 54.840 -0.531 0.000 0.961 293 L CB 0.833 42.416 42.059 -0.794 0.000 1.249 293 L HN 0.030 nan 8.230 nan 0.000 0.487 294 P HA 0.092 nan 4.420 nan 0.000 0.226 294 P C -0.326 177.018 177.300 0.073 0.000 1.783 294 P CA 0.004 63.099 63.100 -0.010 0.000 0.980 294 P CB -0.537 31.251 31.700 0.147 0.000 1.967 295 I N -2.681 117.892 120.570 0.006 0.000 2.793 295 I HA 0.501 4.673 4.170 0.003 0.000 0.313 295 I C 0.448 176.581 176.117 0.027 0.000 0.998 295 I CA -1.315 60.038 61.300 0.087 0.000 1.140 295 I CB 1.252 39.345 38.000 0.155 0.000 1.327 295 I HN -0.200 nan 8.210 nan 0.000 0.491 296 E N 2.357 122.568 120.200 0.018 0.000 2.585 296 E HA 0.155 4.506 4.350 0.003 0.000 0.256 296 E C -0.509 176.090 176.600 -0.001 0.000 1.383 296 E CA -0.326 56.070 56.400 -0.007 0.000 1.029 296 E CB 0.229 29.902 29.700 -0.044 0.000 1.044 296 E HN 0.487 nan 8.360 nan 0.000 0.595 297 K N 0.676 121.078 120.400 0.003 0.000 2.448 297 K HA 0.102 4.423 4.320 0.003 0.000 0.278 297 K C -0.027 176.582 176.600 0.015 0.000 1.009 297 K CA -0.068 56.214 56.287 -0.009 0.000 0.995 297 K CB 0.150 32.675 32.500 0.042 0.000 0.917 297 K HN 0.205 nan 8.250 nan 0.000 0.481 298 L N 2.421 123.597 121.223 -0.080 0.000 2.410 298 L HA 0.111 4.452 4.340 0.003 0.000 0.273 298 L C 0.353 177.329 176.870 0.177 0.000 1.152 298 L CA -0.201 54.650 54.840 0.018 0.000 0.855 298 L CB 0.763 42.704 42.059 -0.196 0.000 1.129 298 L HN 0.656 nan 8.230 nan 0.000 0.463 299 A N 5.899 128.861 122.820 0.235 0.000 2.252 299 A HA 0.615 4.937 4.320 0.003 0.000 0.309 299 A C -0.281 177.468 177.584 0.274 0.000 1.285 299 A CA -0.488 51.699 52.037 0.251 0.000 0.900 299 A CB 0.008 19.137 19.000 0.215 0.000 1.157 299 A HN 0.655 nan 8.150 nan 0.000 0.536 300 I N 2.638 123.393 120.570 0.308 0.000 2.312 300 I HA 0.408 4.580 4.170 0.003 0.000 0.291 300 I C 0.700 176.936 176.117 0.198 0.000 1.031 300 I CA 0.123 61.594 61.300 0.285 0.000 1.293 300 I CB 1.441 39.653 38.000 0.352 0.000 1.403 300 I HN 0.660 nan 8.210 nan 0.000 0.484 301 A N 5.237 128.155 122.820 0.164 0.000 2.288 301 A HA 0.789 5.110 4.320 0.003 0.000 0.320 301 A C 0.016 177.660 177.584 0.099 0.000 1.217 301 A CA -0.401 51.706 52.037 0.117 0.000 0.840 301 A CB 0.858 19.921 19.000 0.104 0.000 1.179 301 A HN 0.723 nan 8.150 nan 0.000 0.504 302 T N -0.193 114.403 114.554 0.070 0.000 2.887 302 T HA 0.657 5.009 4.350 0.003 0.000 0.292 302 T C 0.074 174.784 174.700 0.017 0.000 1.087 302 T CA -0.687 61.443 62.100 0.051 0.000 1.009 302 T CB 1.260 70.153 68.868 0.042 0.000 1.203 302 T HN 0.732 nan 8.240 nan 0.000 0.518 303 N N 0.369 119.069 118.700 -0.000 0.000 2.669 303 N HA 0.286 5.027 4.740 0.003 0.000 0.306 303 N C 0.949 176.445 175.510 -0.024 0.000 1.352 303 N CA -0.627 52.407 53.050 -0.026 0.000 0.886 303 N CB -0.198 38.256 38.487 -0.055 0.000 1.107 303 N HN 0.740 nan 8.380 nan 0.000 0.534 304 E N -1.100 119.081 120.200 -0.032 0.000 2.209 304 E HA -0.043 4.309 4.350 0.003 0.000 0.196 304 E C -0.311 176.270 176.600 -0.033 0.000 0.993 304 E CA 0.759 57.141 56.400 -0.031 0.000 0.819 304 E CB -0.231 29.450 29.700 -0.031 0.000 0.745 304 E HN 0.375 nan 8.360 nan 0.000 0.477 305 N N 2.723 121.405 118.700 -0.030 0.000 2.671 305 N HA -0.039 4.702 4.740 0.003 0.000 0.274 305 N C -0.801 174.681 175.510 -0.046 0.000 1.188 305 N CA 0.259 53.287 53.050 -0.036 0.000 1.065 305 N CB 0.508 38.983 38.487 -0.020 0.000 1.415 305 N HN 0.202 nan 8.380 nan 0.000 0.511 306 D N 0.519 120.883 120.400 -0.061 0.000 2.706 306 D HA 0.009 4.650 4.640 0.003 0.000 0.236 306 D C 1.331 177.559 176.300 -0.119 0.000 1.231 306 D CA -0.432 53.527 54.000 -0.068 0.000 0.828 306 D CB -0.150 40.621 40.800 -0.049 0.000 1.015 306 D HN 0.403 nan 8.370 nan 0.000 0.484 307 I N -0.148 120.317 120.570 -0.176 0.000 2.194 307 I HA -0.316 3.856 4.170 0.003 0.000 0.246 307 I C 1.805 177.739 176.117 -0.306 0.000 1.093 307 I CA 1.266 62.384 61.300 -0.303 0.000 1.355 307 I CB 0.206 37.940 38.000 -0.443 0.000 1.046 307 I HN 0.096 nan 8.210 nan 0.000 0.413 308 L N 0.319 121.384 121.223 -0.264 0.000 2.027 308 L HA -0.247 4.095 4.340 0.003 0.000 0.206 308 L C 2.261 179.076 176.870 -0.092 0.000 1.074 308 L CA 1.947 56.626 54.840 -0.267 0.000 0.745 308 L CB -0.787 41.140 42.059 -0.219 0.000 0.898 308 L HN 0.334 nan 8.230 nan 0.000 0.433 309 D N -0.069 120.301 120.400 -0.051 0.000 2.144 309 D HA -0.176 4.465 4.640 0.003 0.000 0.199 309 D C 2.308 178.590 176.300 -0.031 0.000 0.984 309 D CA 1.208 55.201 54.000 -0.012 0.000 0.834 309 D CB 0.193 40.990 40.800 -0.005 0.000 0.955 309 D HN 0.109 nan 8.370 nan 0.000 0.465 310 R N -0.889 119.576 120.500 -0.058 0.000 2.073 310 R HA -0.064 4.278 4.340 0.003 0.000 0.229 310 R C 2.246 178.508 176.300 -0.064 0.000 1.120 310 R CA 1.021 57.079 56.100 -0.069 0.000 0.967 310 R CB -0.617 29.627 30.300 -0.093 0.000 0.862 310 R HN 0.268 nan 8.270 nan 0.000 0.436 311 F N 1.738 121.582 119.950 -0.177 0.000 2.069 311 F HA -0.198 4.331 4.527 0.003 0.000 0.298 311 F C 1.950 177.709 175.800 -0.069 0.000 1.113 311 F CA 1.323 59.242 58.000 -0.135 0.000 1.214 311 F CB -0.460 38.453 39.000 -0.146 0.000 0.978 311 F HN -0.098 nan 8.300 nan 0.000 0.474 312 L N 0.316 121.472 121.223 -0.113 0.000 2.551 312 L HA -0.162 4.179 4.340 0.003 0.000 0.230 312 L C 2.068 178.835 176.870 -0.172 0.000 1.163 312 L CA 1.565 56.320 54.840 -0.142 0.000 0.826 312 L CB -0.650 41.446 42.059 0.061 0.000 0.943 312 L HN 0.225 nan 8.230 nan 0.000 0.452 313 K N -2.409 117.887 120.400 -0.173 0.000 2.370 313 K HA 0.073 4.394 4.320 0.003 0.000 0.194 313 K C 1.760 178.269 176.600 -0.153 0.000 1.070 313 K CA 0.792 57.005 56.287 -0.124 0.000 0.998 313 K CB 0.390 32.846 32.500 -0.073 0.000 0.911 313 K HN 0.395 nan 8.250 nan 0.000 0.533 314 S N -2.395 113.174 115.700 -0.218 0.000 2.663 314 S HA 0.240 4.712 4.470 0.003 0.000 0.247 314 S C 1.203 175.652 174.600 -0.252 0.000 1.074 314 S CA 0.392 58.481 58.200 -0.185 0.000 0.955 314 S CB 1.109 64.234 63.200 -0.126 0.000 0.901 314 S HN 0.293 nan 8.310 nan 0.000 0.505 315 G N 1.099 109.611 108.800 -0.479 0.000 2.157 315 G HA2 -0.166 3.796 3.960 0.003 0.000 0.239 315 G HA3 -0.166 3.796 3.960 0.003 0.000 0.239 315 G C -0.316 174.507 174.900 -0.128 0.000 0.982 315 G CA 0.156 44.938 45.100 -0.531 0.000 0.650 315 G HN 0.850 nan 8.290 nan 0.000 0.527 316 L N 1.092 122.271 121.223 -0.072 0.000 2.277 316 L HA 0.720 5.061 4.340 0.003 0.000 0.284 316 L C -0.355 176.551 176.870 0.061 0.000 1.028 316 L CA -2.086 52.758 54.840 0.007 0.000 0.835 316 L CB 0.400 42.429 42.059 -0.050 0.000 1.215 316 L HN 0.211 nan 8.230 nan 0.000 0.425 317 Y N 4.541 124.699 120.300 -0.237 0.000 2.691 317 Y HA 0.391 4.943 4.550 0.003 0.000 0.338 317 Y C -0.061 175.502 175.900 -0.561 0.000 1.148 317 Y CA -0.120 57.668 58.100 -0.520 0.000 1.430 317 Y CB 0.367 38.110 38.460 -1.195 0.000 1.303 317 Y HN 0.724 nan 8.280 nan 0.000 0.499 318 E N 5.540 125.484 120.200 -0.428 0.000 2.158 318 E HA 0.289 4.640 4.350 0.003 0.000 0.271 318 E C -0.823 175.570 176.600 -0.344 0.000 0.911 318 E CA -1.112 55.098 56.400 -0.318 0.000 0.767 318 E CB 0.900 30.488 29.700 -0.187 0.000 1.120 318 E HN 0.675 nan 8.360 nan 0.000 0.405 319 R N 2.990 123.333 120.500 -0.262 0.000 2.438 319 R HA 0.202 4.544 4.340 0.003 0.000 0.287 319 R C -0.564 175.656 176.300 -0.133 0.000 1.077 319 R CA -0.130 55.849 56.100 -0.203 0.000 1.034 319 R CB 0.871 31.106 30.300 -0.109 0.000 0.993 319 R HN 0.442 nan 8.270 nan 0.000 0.459 320 S N 1.948 117.577 115.700 -0.119 0.000 2.624 320 S HA 0.022 4.494 4.470 0.003 0.000 0.263 320 S C 0.184 174.755 174.600 -0.047 0.000 1.287 320 S CA -0.588 57.565 58.200 -0.079 0.000 0.990 320 S CB 1.029 64.185 63.200 -0.072 0.000 0.950 320 S HN 0.797 nan 8.310 nan 0.000 0.561 321 D N 0.116 120.496 120.400 -0.033 0.000 2.259 321 D HA 0.069 4.711 4.640 0.003 0.000 0.216 321 D C 0.018 176.314 176.300 -0.007 0.000 0.961 321 D CA 0.575 54.565 54.000 -0.016 0.000 0.878 321 D CB -0.155 40.637 40.800 -0.013 0.000 1.009 321 D HN 0.377 nan 8.370 nan 0.000 0.490 322 K N 0.612 121.005 120.400 -0.011 0.000 2.159 322 K HA 0.554 4.876 4.320 0.003 0.000 0.266 322 K C -0.775 175.823 176.600 -0.004 0.000 0.975 322 K CA -0.941 55.344 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 -0.141 nan 8.250 nan 0.000 0.446 323 V N 3.195 123.115 119.914 0.010 0.000 2.284 323 V HA 0.365 4.487 4.120 0.003 0.000 0.260 323 V C 0.187 176.287 176.094 0.010 0.000 1.084 323 V CA -0.752 61.557 62.300 0.014 0.000 0.894 323 V CB -0.043 31.803 31.823 0.039 0.000 1.119 323 V HN 0.950 nan 8.190 nan 0.000 0.484 324 A N 4.471 127.289 122.820 -0.003 0.000 2.565 324 A HA 0.538 4.859 4.320 0.003 0.000 0.237 324 A C 0.873 178.453 177.584 -0.006 0.000 1.053 324 A CA 0.528 52.560 52.037 -0.008 0.000 0.755 324 A CB 0.205 19.194 19.000 -0.018 0.000 0.980 324 A HN 1.197 nan 8.150 nan 0.000 0.506 325 A N 2.436 125.251 122.820 -0.007 0.000 2.340 325 A HA 0.685 5.006 4.320 0.003 0.000 0.268 325 A C 0.700 178.268 177.584 -0.027 0.000 1.100 325 A CA 0.438 52.469 52.037 -0.010 0.000 0.803 325 A CB 0.102 19.099 19.000 -0.005 0.000 1.043 325 A HN 1.948 nan 8.150 nan 0.000 0.488 326 T N -1.154 113.375 114.554 -0.042 0.000 2.787 326 T HA 0.497 4.848 4.350 0.003 0.000 0.297 326 T C 0.486 175.127 174.700 -0.099 0.000 1.221 326 T CA -0.662 61.396 62.100 -0.070 0.000 1.006 326 T CB 0.492 69.308 68.868 -0.086 0.000 1.328 326 T HN 0.300 nan 8.240 nan 0.000 0.509 327 L N 0.917 122.061 121.223 -0.132 0.000 2.478 327 L HA 0.155 4.496 4.340 0.003 0.000 0.223 327 L C 1.222 177.894 176.870 -0.330 0.000 1.140 327 L CA 0.577 55.318 54.840 -0.165 0.000 0.842 327 L CB -0.060 41.915 42.059 -0.141 0.000 0.953 327 L HN 0.836 nan 8.230 nan 0.000 0.452 328 S N -1.571 113.881 115.700 -0.413 0.000 2.257 328 S HA 0.255 4.726 4.470 0.003 0.000 0.191 328 S C -1.537 172.791 174.600 -0.454 0.000 1.386 328 S CA -1.174 56.507 58.200 -0.864 0.000 1.233 328 S CB 0.199 62.936 63.200 -0.772 0.000 1.138 328 S HN 0.004 nan 8.310 nan 0.000 0.483 329 P HA -0.244 nan 4.420 nan 0.000 0.220 329 P C 0.960 178.342 177.300 0.136 0.000 1.155 329 P CA 1.750 64.863 63.100 0.021 0.000 0.880 329 P CB -0.141 31.610 31.700 0.084 0.000 0.790 333 I N -2.470 118.135 120.570 0.059 0.000 2.892 333 I HA 0.554 4.726 4.170 0.003 0.000 0.306 333 I C -0.030 176.102 176.117 0.025 0.000 1.078 333 I CA -0.953 60.387 61.300 0.067 0.000 1.032 333 I CB 2.172 40.226 38.000 0.091 0.000 1.229 333 I HN 0.068 nan 8.210 nan 0.000 0.435 334 L N 3.416 124.656 121.223 0.028 0.000 2.253 334 L HA 0.348 4.689 4.340 0.003 0.000 0.205 334 L C 0.400 177.233 176.870 -0.061 0.000 1.078 334 L CA 0.682 55.511 54.840 -0.018 0.000 0.805 334 L CB 0.180 42.242 42.059 0.006 0.000 0.963 334 L HN 0.639 nan 8.230 nan 0.000 0.459 335 I N -4.533 116.045 120.570 0.013 0.000 2.534 335 I HA 0.300 4.471 4.170 0.003 0.000 0.288 335 I C -0.168 176.041 176.117 0.153 0.000 1.077 335 I CA -0.509 60.823 61.300 0.053 0.000 1.051 335 I CB 1.966 40.074 38.000 0.180 0.000 1.234 335 I HN -0.302 nan 8.210 nan 0.000 0.425 336 S N 3.926 119.725 115.700 0.165 0.000 2.700 336 S HA 0.082 4.554 4.470 0.003 0.000 0.321 336 S C 1.562 176.351 174.600 0.315 0.000 1.161 336 S CA 0.224 58.554 58.200 0.216 0.000 1.078 336 S CB -0.114 63.159 63.200 0.121 0.000 1.302 336 S HN 0.915 nan 8.310 nan 0.000 0.540 337 S N 4.672 120.535 115.700 0.271 0.000 2.381 337 S HA -0.238 4.234 4.470 0.003 0.000 0.230 337 S C 1.571 176.306 174.600 0.225 0.000 1.052 337 S CA 1.615 59.955 58.200 0.234 0.000 1.068 337 S CB -0.593 62.717 63.200 0.184 0.000 0.918 337 S HN 0.824 nan 8.310 nan 0.000 0.448 338 N N 0.341 119.222 118.700 0.303 0.000 2.512 338 N HA 0.057 4.799 4.740 0.003 0.000 0.183 338 N C 1.185 176.911 175.510 0.359 0.000 1.073 338 N CA 0.631 53.883 53.050 0.337 0.000 0.911 338 N CB -0.438 38.306 38.487 0.428 0.000 0.964 338 N HN 0.470 nan 8.380 nan 0.000 0.447 339 F N 2.746 122.756 119.950 0.100 0.000 2.192 339 F HA -0.217 4.312 4.527 0.003 0.000 0.301 339 F C 2.371 178.104 175.800 -0.111 0.000 1.079 339 F CA 1.331 59.187 58.000 -0.240 0.000 1.303 339 F CB -0.213 38.564 39.000 -0.372 0.000 1.024 339 F HN 0.124 nan 8.300 nan 0.000 0.494 340 E N 0.072 120.269 120.200 -0.005 0.000 2.070 340 E HA -0.281 4.071 4.350 0.003 0.000 0.197 340 E C 2.430 178.999 176.600 -0.051 0.000 1.004 340 E CA 1.666 58.002 56.400 -0.107 0.000 0.805 340 E CB -0.201 29.233 29.700 -0.444 0.000 0.744 340 E HN 0.411 nan 8.360 nan 0.000 0.451 341 R N -0.077 120.460 120.500 0.061 0.000 2.103 341 R HA -0.201 4.140 4.340 0.003 0.000 0.242 341 R C 2.612 179.084 176.300 0.287 0.000 1.142 341 R CA 1.528 57.762 56.100 0.223 0.000 0.960 341 R CB -0.560 29.997 30.300 0.428 0.000 0.858 341 R HN 0.276 nan 8.270 nan 0.000 0.439 342 L N 1.212 122.487 121.223 0.086 0.000 2.017 342 L HA -0.138 4.203 4.340 0.003 0.000 0.208 342 L C 1.999 178.821 176.870 -0.081 0.000 1.073 342 L CA 1.610 56.412 54.840 -0.064 0.000 0.745 342 L CB -0.433 41.371 42.059 -0.426 0.000 0.894 342 L HN 0.144 nan 8.230 nan 0.000 0.432 343 L N -1.874 119.180 121.223 -0.281 0.000 2.079 343 L HA -0.267 4.074 4.340 0.003 0.000 0.210 343 L C 2.406 179.390 176.870 0.190 0.000 1.081 343 L CA 1.811 56.598 54.840 -0.090 0.000 0.752 343 L CB -0.748 41.242 42.059 -0.114 0.000 0.896 343 L HN 0.534 nan 8.230 nan 0.000 0.433 344 W N 0.070 121.361 121.300 -0.015 0.000 2.355 344 W HA -0.253 4.409 4.660 0.003 0.000 0.309 344 W C 2.450 178.917 176.519 -0.087 0.000 1.206 344 W CA 1.494 58.788 57.345 -0.085 0.000 1.284 344 W CB -0.408 28.908 29.460 -0.240 0.000 1.145 344 W HN 0.030 nan 8.180 nan 0.000 0.502 345 Y N 0.171 120.686 120.300 0.358 0.000 2.224 345 Y HA -0.217 4.335 4.550 0.002 0.000 0.289 345 Y C 2.453 178.416 175.900 0.105 0.000 1.146 345 Y CA 1.675 59.899 58.100 0.206 0.000 1.182 345 Y CB -1.063 37.608 38.460 0.353 0.000 0.983 345 Y HN -0.051 nan 8.280 nan 0.000 0.524 346 L N -0.994 120.402 121.223 0.288 0.000 2.005 346 L HA -0.242 4.100 4.340 0.003 0.000 0.207 346 L C 2.700 179.746 176.870 0.293 0.000 1.072 346 L CA 1.224 56.259 54.840 0.326 0.000 0.744 346 L CB -0.929 41.255 42.059 0.209 0.000 0.895 346 L HN 0.241 nan 8.230 nan 0.000 0.433 347 A N 0.009 122.924 122.820 0.158 0.000 1.908 347 A HA -0.286 4.036 4.320 0.003 0.000 0.218 347 A C 2.394 179.890 177.584 -0.147 0.000 1.181 347 A CA 2.049 54.104 52.037 0.029 0.000 0.627 347 A CB -0.669 18.264 19.000 -0.112 0.000 0.818 347 A HN 0.377 nan 8.150 nan 0.000 0.445 348 R N -0.432 119.859 120.500 -0.349 0.000 2.096 348 R HA -0.174 4.168 4.340 0.003 0.000 0.235 348 R C 2.180 178.341 176.300 -0.232 0.000 1.127 348 R CA 1.863 57.699 56.100 -0.439 0.000 0.968 348 R CB -0.224 29.616 30.300 -0.767 0.000 0.861 348 R HN 0.732 nan 8.270 nan 0.000 0.440 349 E N -1.013 119.104 120.200 -0.138 0.000 2.122 349 E HA -0.138 4.214 4.350 0.003 0.000 0.190 349 E C 0.656 176.991 176.600 -0.442 0.000 0.977 349 E CA 0.799 57.023 56.400 -0.294 0.000 0.820 349 E CB 0.170 29.647 29.700 -0.372 0.000 0.770 349 E HN 0.464 nan 8.360 nan 0.000 0.462 350 Y N -0.825 119.472 120.300 -0.006 0.000 2.467 350 Y HA 0.295 4.846 4.550 0.003 0.000 0.250 350 Y C 1.209 177.105 175.900 -0.006 0.000 1.155 350 Y CA 0.000 58.107 58.100 0.012 0.000 1.249 350 Y CB 0.830 39.323 38.460 0.054 0.000 1.146 350 Y HN 0.003 nan 8.280 nan 0.000 0.524 351 L N -2.144 119.112 121.223 0.055 0.000 3.227 351 L HA 0.403 4.745 4.340 0.003 0.000 0.287 351 L C 1.439 178.258 176.870 -0.084 0.000 1.161 351 L CA 0.453 55.288 54.840 -0.008 0.000 1.048 351 L CB 0.569 42.611 42.059 -0.029 0.000 1.541 351 L HN 0.024 nan 8.230 nan 0.000 0.590 352 A N -0.348 122.398 122.820 -0.122 0.000 2.538 352 A HA 0.171 4.493 4.320 0.003 0.000 0.269 352 A C 0.846 178.354 177.584 -0.127 0.000 1.231 352 A CA 0.130 52.080 52.037 -0.146 0.000 0.948 352 A CB -0.188 18.684 19.000 -0.212 0.000 1.110 352 A HN 0.411 nan 8.150 nan 0.000 0.529 353 N N -0.566 118.067 118.700 -0.113 0.000 2.708 353 N HA -0.219 4.522 4.740 0.003 0.000 0.251 353 N C 0.966 176.411 175.510 -0.108 0.000 1.017 353 N CA 1.843 54.830 53.050 -0.104 0.000 0.742 353 N CB -1.430 37.012 38.487 -0.075 0.000 0.943 353 N HN 1.552 nan 8.380 nan 0.000 0.539 354 G N -1.035 107.683 108.800 -0.137 0.000 2.195 354 G HA2 -0.309 3.653 3.960 0.003 0.000 0.246 354 G HA3 -0.309 3.653 3.960 0.003 0.000 0.246 354 G C -0.261 174.569 174.900 -0.116 0.000 0.984 354 G CA 0.176 45.203 45.100 -0.121 0.000 0.633 354 G HN 0.701 nan 8.290 nan 0.000 0.525 355 D N 1.335 121.661 120.400 -0.123 0.000 2.348 355 D HA 0.269 4.910 4.640 0.003 0.000 0.259 355 D C 1.230 177.456 176.300 -0.123 0.000 1.296 355 D CA -0.121 53.821 54.000 -0.096 0.000 0.931 355 D CB 0.340 41.089 40.800 -0.086 0.000 1.067 355 D HN 0.204 nan 8.370 nan 0.000 0.503 356 D N 3.543 123.919 120.400 -0.041 0.000 2.133 356 D HA -0.181 4.461 4.640 0.003 0.000 0.195 356 D C 2.061 178.432 176.300 0.117 0.000 0.997 356 D CA 0.929 54.980 54.000 0.084 0.000 0.840 356 D CB 0.180 41.145 40.800 0.274 0.000 0.947 356 D HN 0.528 nan 8.370 nan 0.000 0.452 357 L N 0.342 121.601 121.223 0.060 0.000 2.093 357 L HA -0.110 4.232 4.340 0.003 0.000 0.208 357 L C 2.238 179.103 176.870 -0.009 0.000 1.085 357 L CA 1.029 55.896 54.840 0.046 0.000 0.755 357 L CB -0.347 41.725 42.059 0.022 0.000 0.904 357 L HN -0.016 nan 8.230 nan 0.000 0.435 358 K N 0.279 120.640 120.400 -0.065 0.000 2.288 358 K HA 0.002 4.324 4.320 0.003 0.000 0.201 358 K C 2.226 178.727 176.600 -0.165 0.000 1.048 358 K CA 0.921 57.143 56.287 -0.108 0.000 0.956 358 K CB -0.062 32.367 32.500 -0.119 0.000 0.746 358 K HN 0.244 nan 8.250 nan 0.000 0.461 359 A N 1.441 124.135 122.820 -0.210 0.000 1.898 359 A HA -0.055 4.266 4.320 0.003 0.000 0.216 359 A C 2.404 179.912 177.584 -0.126 0.000 1.181 359 A CA 1.749 53.564 52.037 -0.370 0.000 0.620 359 A CB -1.033 17.429 19.000 -0.897 0.000 0.819 359 A HN 0.383 nan 8.150 nan 0.000 0.442 360 G N -0.543 108.326 108.800 0.115 0.000 2.418 360 G HA2 -0.251 3.710 3.960 0.003 0.000 0.217 360 G HA3 -0.251 3.710 3.960 0.003 0.000 0.217 360 G C 1.474 176.388 174.900 0.024 0.000 1.158 360 G CA 1.081 46.288 45.100 0.178 0.000 0.771 360 G HN 0.648 nan 8.290 nan 0.000 0.545 361 E N 0.076 120.251 120.200 -0.041 0.000 2.038 361 E HA -0.131 4.220 4.350 0.003 0.000 0.195 361 E C 2.540 179.036 176.600 -0.173 0.000 1.000 361 E CA 0.983 57.330 56.400 -0.088 0.000 0.803 361 E CB -0.199 29.442 29.700 -0.097 0.000 0.750 361 E HN 0.505 nan 8.360 nan 0.000 0.448 362 I N 0.437 120.839 120.570 -0.279 0.000 2.163 362 I HA -0.269 3.902 4.170 0.003 0.000 0.243 362 I C 2.446 178.184 176.117 -0.632 0.000 1.085 362 I CA 0.806 61.775 61.300 -0.553 0.000 1.347 362 I CB -0.229 37.361 38.000 -0.682 0.000 1.044 362 I HN 0.093 nan 8.210 nan 0.000 0.408 363 V N 0.805 120.561 119.914 -0.263 0.000 2.358 363 V HA -0.297 3.824 4.120 0.003 0.000 0.246 363 V C 2.173 178.365 176.094 0.164 0.000 1.047 363 V CA 2.286 64.646 62.300 0.100 0.000 1.035 363 V CB -0.910 31.062 31.823 0.249 0.000 0.658 363 V HN 0.513 nan 8.190 nan 0.000 0.452 364 N N 0.232 118.966 118.700 0.057 0.000 2.149 364 N HA -0.207 4.534 4.740 0.003 0.000 0.188 364 N C 1.660 177.204 175.510 0.056 0.000 1.019 364 N CA 1.337 54.431 53.050 0.072 0.000 0.857 364 N CB -0.010 38.491 38.487 0.023 0.000 0.997 364 N HN 0.478 nan 8.380 nan 0.000 0.426 365 N N 0.060 118.730 118.700 -0.051 0.000 2.216 365 N HA -0.130 4.611 4.740 0.003 0.000 0.183 365 N C 1.224 176.723 175.510 -0.017 0.000 1.017 365 N CA 0.717 53.729 53.050 -0.062 0.000 0.861 365 N CB -0.373 38.021 38.487 -0.155 0.000 0.986 365 N HN 0.434 nan 8.380 nan 0.000 0.428 366 W N 0.739 121.868 121.300 -0.285 0.000 2.358 366 W HA 0.038 4.700 4.660 0.002 0.000 0.303 366 W C 1.644 177.757 176.519 -0.678 0.000 1.208 366 W CA 0.336 57.225 57.345 -0.759 0.000 1.274 366 W CB -1.145 27.559 29.460 -1.260 0.000 1.138 366 W HN 0.005 nan 8.180 nan 0.000 0.515 367 F N 0.440 120.380 119.950 -0.017 0.000 2.748 367 F HA -0.097 4.432 4.527 0.003 0.000 0.299 367 F C 2.388 178.261 175.800 0.122 0.000 1.154 367 F CA 0.901 58.965 58.000 0.107 0.000 1.446 367 F CB -0.432 38.617 39.000 0.082 0.000 1.112 367 F HN -0.155 nan 8.300 nan 0.000 0.584 368 Q N 0.353 120.256 119.800 0.172 0.000 2.089 368 Q HA -0.105 4.236 4.340 0.003 0.000 0.195 368 Q C 2.063 178.138 176.000 0.126 0.000 0.963 368 Q CA 1.167 57.049 55.803 0.131 0.000 0.834 368 Q CB -0.359 28.431 28.738 0.086 0.000 0.906 368 Q HN 0.473 nan 8.270 nan 0.000 0.452 369 E N 0.686 120.962 120.200 0.127 0.000 2.171 369 E HA -0.205 4.147 4.350 0.003 0.000 0.197 369 E C 1.970 178.681 176.600 0.184 0.000 0.997 369 E CA 0.682 57.176 56.400 0.157 0.000 0.810 369 E CB -0.100 29.727 29.700 0.211 0.000 0.738 369 E HN 0.072 nan 8.360 nan 0.000 0.467 370 L N 1.518 122.876 121.223 0.224 0.000 2.027 370 L HA -0.117 4.224 4.340 0.003 0.000 0.206 370 L C 1.790 178.746 176.870 0.143 0.000 1.074 370 L CA 1.685 56.645 54.840 0.199 0.000 0.745 370 L CB -0.130 42.054 42.059 0.208 0.000 0.898 370 L HN -0.161 nan 8.230 nan 0.000 0.433 371 K N -1.446 119.043 120.400 0.148 0.000 2.968 371 K HA 0.034 4.355 4.320 0.003 0.000 0.249 371 K C -0.022 176.633 176.600 0.091 0.000 1.062 371 K CA 0.745 57.103 56.287 0.119 0.000 1.215 371 K CB -0.165 32.410 32.500 0.126 0.000 1.097 371 K HN 0.370 nan 8.250 nan 0.000 0.462 372 T N -1.214 113.392 114.554 0.087 0.000 3.555 372 T HA 0.049 4.400 4.350 0.003 0.000 0.290 372 T C 0.393 175.130 174.700 0.062 0.000 0.893 372 T CA -0.249 61.893 62.100 0.070 0.000 1.029 372 T CB 0.054 68.965 68.868 0.072 0.000 1.188 372 T HN 0.221 nan 8.240 nan 0.000 0.526 373 N N 0.690 119.432 118.700 0.071 0.000 2.171 373 N HA 0.372 5.113 4.740 0.003 0.000 0.212 373 N C 1.073 176.608 175.510 0.042 0.000 1.184 373 N CA 0.663 53.746 53.050 0.056 0.000 0.888 373 N CB 0.943 39.471 38.487 0.068 0.000 1.038 373 N HN 0.457 nan 8.380 nan 0.000 0.517 374 G N 1.656 110.486 108.800 0.050 0.000 2.321 374 G HA2 -0.339 3.623 3.960 0.003 0.000 0.287 374 G HA3 -0.339 3.623 3.960 0.003 0.000 0.287 374 G C -0.331 174.558 174.900 -0.019 0.000 1.018 374 G CA 1.231 46.346 45.100 0.024 0.000 0.855 374 G HN 0.590 nan 8.290 nan 0.000 0.507 375 K N -1.965 118.436 120.400 0.002 0.000 2.712 375 K HA 0.575 4.897 4.320 0.003 0.000 0.274 375 K C -0.817 175.803 176.600 0.032 0.000 1.025 375 K CA -1.106 55.133 56.287 -0.081 0.000 0.904 375 K CB 0.660 33.117 32.500 -0.071 0.000 1.392 375 K HN 0.964 nan 8.250 nan 0.000 0.392 376 F N -0.871 119.077 119.950 -0.004 0.000 2.601 376 F HA 0.623 5.152 4.527 0.003 0.000 0.309 376 F C -1.064 174.721 175.800 -0.026 0.000 1.089 376 F CA -0.950 57.038 58.000 -0.019 0.000 0.940 376 F CB 2.063 41.021 39.000 -0.070 0.000 1.273 376 F HN 0.582 nan 8.300 nan 0.000 0.450 377 Q N 2.290 122.280 119.800 0.317 0.000 2.256 377 Q HA 0.699 5.040 4.340 0.003 0.000 0.257 377 Q C -1.157 175.010 176.000 0.279 0.000 0.936 377 Q CA -0.786 55.149 55.803 0.221 0.000 0.903 377 Q CB 1.969 30.795 28.738 0.147 0.000 1.263 377 Q HN 0.892 nan 8.270 nan 0.000 0.440 378 V N 0.282 120.319 119.914 0.205 0.000 2.881 378 V HA 0.587 4.709 4.120 0.003 0.000 0.316 378 V C -0.381 175.826 176.094 0.188 0.000 1.070 378 V CA -1.133 61.309 62.300 0.237 0.000 0.976 378 V CB 1.857 33.744 31.823 0.108 0.000 1.038 378 V HN 0.867 nan 8.190 nan 0.000 0.446 379 D N 1.691 122.234 120.400 0.239 0.000 2.414 379 D HA 0.135 4.777 4.640 0.003 0.000 0.242 379 D C 1.127 177.473 176.300 0.076 0.000 1.129 379 D CA 0.329 54.415 54.000 0.144 0.000 0.885 379 D CB 1.240 42.132 40.800 0.154 0.000 1.198 379 D HN 0.738 nan 8.370 nan 0.000 0.437 380 K N 1.109 121.530 120.400 0.034 0.000 2.242 380 K HA -0.226 4.096 4.320 0.003 0.000 0.206 380 K C 1.820 178.405 176.600 -0.025 0.000 1.045 380 K CA 1.592 57.873 56.287 -0.009 0.000 0.930 380 K CB -0.059 32.439 32.500 -0.003 0.000 0.726 380 K HN 0.569 nan 8.250 nan 0.000 0.462 381 S N 0.203 115.907 115.700 0.007 0.000 2.447 381 S HA -0.097 4.375 4.470 0.003 0.000 0.233 381 S C 1.798 176.286 174.600 -0.186 0.000 1.006 381 S CA 0.683 58.864 58.200 -0.032 0.000 0.957 381 S CB -0.209 63.046 63.200 0.092 0.000 0.773 381 S HN 0.127 nan 8.310 nan 0.000 0.507 382 I N 3.050 123.584 120.570 -0.059 0.000 2.277 382 I HA -0.021 4.150 4.170 0.003 0.000 0.243 382 I C 2.559 178.617 176.117 -0.098 0.000 1.094 382 I CA 1.030 62.303 61.300 -0.045 0.000 1.393 382 I CB -1.139 36.953 38.000 0.153 0.000 1.078 382 I HN 0.464 nan 8.210 nan 0.000 0.417 383 I N -1.328 119.175 120.570 -0.111 0.000 2.546 383 I HA -0.130 4.042 4.170 0.003 0.000 0.255 383 I C 1.996 178.047 176.117 -0.110 0.000 1.163 383 I CA 1.228 62.434 61.300 -0.157 0.000 1.457 383 I CB -0.635 37.204 38.000 -0.269 0.000 1.092 383 I HN 0.190 nan 8.210 nan 0.000 0.434 384 E N 1.964 122.086 120.200 -0.131 0.000 2.107 384 E HA -0.044 4.308 4.350 0.003 0.000 0.191 384 E C 2.383 178.899 176.600 -0.141 0.000 0.982 384 E CA 1.066 57.405 56.400 -0.102 0.000 0.809 384 E CB -0.177 29.474 29.700 -0.081 0.000 0.756 384 E HN 0.694 nan 8.360 nan 0.000 0.459 385 G N 1.241 109.824 108.800 -0.363 0.000 2.403 385 G HA2 -0.174 3.787 3.960 0.003 0.000 0.216 385 G HA3 -0.174 3.787 3.960 0.003 0.000 0.216 385 G C 1.669 176.542 174.900 -0.045 0.000 1.154 385 G CA 0.705 45.508 45.100 -0.495 0.000 0.784 385 G HN 0.311 nan 8.290 nan 0.000 0.538 386 A N 0.769 123.602 122.820 0.022 0.000 1.929 386 A HA 0.121 4.442 4.320 0.003 0.000 0.216 386 A C 2.514 180.287 177.584 0.314 0.000 1.176 386 A CA 1.849 54.027 52.037 0.235 0.000 0.628 386 A CB -0.368 18.751 19.000 0.198 0.000 0.816 386 A HN 0.253 nan 8.150 nan 0.000 0.444 387 S N -0.193 115.606 115.700 0.165 0.000 2.595 387 S HA -0.027 4.445 4.470 0.003 0.000 0.235 387 S C 1.545 176.232 174.600 0.146 0.000 0.974 387 S CA 0.808 59.103 58.200 0.159 0.000 0.942 387 S CB -0.092 63.154 63.200 0.078 0.000 0.766 387 S HN 0.575 nan 8.310 nan 0.000 0.536 388 K N 0.677 121.167 120.400 0.150 0.000 2.305 388 K HA 0.063 4.385 4.320 0.003 0.000 0.199 388 K C 0.565 177.231 176.600 0.109 0.000 1.047 388 K CA 0.781 57.141 56.287 0.122 0.000 0.976 388 K CB 0.160 32.739 32.500 0.133 0.000 0.765 388 K HN 0.259 nan 8.250 nan 0.000 0.474 389 D N -1.065 119.425 120.400 0.149 0.000 2.498 389 D HA 0.117 4.759 4.640 0.003 0.000 0.223 389 D C -0.345 175.808 176.300 -0.245 0.000 1.125 389 D CA 0.272 54.249 54.000 -0.038 0.000 0.835 389 D CB 0.657 41.445 40.800 -0.019 0.000 1.086 389 D HN -0.059 nan 8.370 nan 0.000 0.510 390 F N 0.344 120.404 119.950 0.183 0.000 2.563 390 F HA 0.402 4.931 4.527 0.002 0.000 0.316 390 F C 0.496 176.393 175.800 0.160 0.000 1.076 390 F CA -0.811 57.309 58.000 0.200 0.000 0.921 390 F CB 2.355 41.519 39.000 0.274 0.000 1.209 390 F HN -0.416 nan 8.300 nan 0.000 0.462 391 T N 0.397 115.165 114.554 0.356 0.000 2.906 391 T HA 0.803 5.154 4.350 0.003 0.000 0.295 391 T C -0.987 173.866 174.700 0.255 0.000 1.075 391 T CA -0.447 61.797 62.100 0.239 0.000 1.005 391 T CB 1.543 70.516 68.868 0.175 0.000 1.136 391 T HN 0.870 nan 8.240 nan 0.000 0.498 392 S N 2.008 117.817 115.700 0.182 0.000 2.579 392 S HA 0.816 5.287 4.470 0.003 0.000 0.272 392 S C -1.776 172.889 174.600 0.108 0.000 1.141 392 S CA -0.875 57.422 58.200 0.161 0.000 0.843 392 S CB 2.214 65.503 63.200 0.149 0.000 1.122 392 S HN 0.737 nan 8.310 nan 0.000 0.468 393 E N 0.782 121.039 120.200 0.095 0.000 2.308 393 E HA 0.374 4.726 4.350 0.003 0.000 0.275 393 E C -1.276 175.354 176.600 0.049 0.000 0.890 393 E CA -0.549 55.889 56.400 0.064 0.000 0.754 393 E CB 2.651 32.390 29.700 0.065 0.000 1.207 393 E HN 0.730 nan 8.360 nan 0.000 0.426 394 R N 1.703 122.220 120.500 0.027 0.000 2.393 394 R HA 0.537 4.878 4.340 0.003 0.000 0.310 394 R C -1.157 175.147 176.300 0.007 0.000 0.968 394 R CA -0.467 55.641 56.100 0.013 0.000 0.867 394 R CB 0.978 31.278 30.300 -0.000 0.000 1.124 394 R HN 0.217 nan 8.270 nan 0.000 0.450 395 V N 4.320 124.235 119.914 0.001 0.000 2.409 395 V HA 0.242 4.364 4.120 0.003 0.000 0.291 395 V C 0.246 176.328 176.094 -0.020 0.000 1.020 395 V CA -0.743 61.553 62.300 -0.007 0.000 0.848 395 V CB 1.411 33.231 31.823 -0.005 0.000 0.990 395 V HN 1.008 nan 8.190 nan 0.000 0.430 396 S N 3.928 119.615 115.700 -0.021 0.000 2.634 396 S HA 0.239 4.711 4.470 0.003 0.000 0.261 396 S C 0.974 175.553 174.600 -0.036 0.000 1.271 396 S CA -0.454 57.729 58.200 -0.027 0.000 0.985 396 S CB 0.641 63.828 63.200 -0.022 0.000 0.968 396 S HN 0.645 nan 8.310 nan 0.000 0.568 397 N N 1.319 119.995 118.700 -0.040 0.000 2.120 397 N HA -0.110 4.632 4.740 0.003 0.000 0.188 397 N C 1.503 176.989 175.510 -0.040 0.000 1.024 397 N CA 1.597 54.618 53.050 -0.048 0.000 0.852 397 N CB -0.683 37.777 38.487 -0.046 0.000 1.003 397 N HN 0.687 nan 8.380 nan 0.000 0.424 398 E N 1.444 121.626 120.200 -0.030 0.000 2.038 398 E HA -0.156 4.196 4.350 0.003 0.000 0.195 398 E C 1.839 178.427 176.600 -0.020 0.000 1.000 398 E CA 1.139 57.525 56.400 -0.024 0.000 0.803 398 E CB -0.311 29.378 29.700 -0.018 0.000 0.750 398 E HN 0.511 nan 8.360 nan 0.000 0.448 399 E N -0.096 120.093 120.200 -0.019 0.000 2.150 399 E HA -0.121 4.231 4.350 0.003 0.000 0.193 399 E C 1.957 178.546 176.600 -0.018 0.000 0.985 399 E CA 1.390 57.781 56.400 -0.014 0.000 0.814 399 E CB -0.107 29.586 29.700 -0.012 0.000 0.752 399 E HN 0.222 nan 8.360 nan 0.000 0.466 400 T N 0.298 114.833 114.554 -0.032 0.000 2.674 400 T HA -0.147 4.204 4.350 0.003 0.000 0.265 400 T C 2.157 176.834 174.700 -0.039 0.000 1.039 400 T CA 1.319 63.393 62.100 -0.043 0.000 1.150 400 T CB -0.280 68.543 68.868 -0.074 0.000 0.864 400 T HN 0.028 nan 8.240 nan 0.000 0.427 401 S N 0.443 116.119 115.700 -0.041 0.000 2.368 401 S HA -0.115 4.357 4.470 0.003 0.000 0.225 401 S C 2.158 176.748 174.600 -0.017 0.000 1.030 401 S CA 0.904 59.081 58.200 -0.037 0.000 0.999 401 S CB -0.313 62.864 63.200 -0.038 0.000 0.844 401 S HN 0.362 nan 8.310 nan 0.000 0.459 402 E N 0.569 120.765 120.200 -0.006 0.000 2.204 402 E HA -0.060 4.292 4.350 0.003 0.000 0.195 402 E C 2.106 178.721 176.600 0.024 0.000 0.990 402 E CA 0.911 57.319 56.400 0.014 0.000 0.821 402 E CB -0.626 29.080 29.700 0.011 0.000 0.750 402 E HN 0.442 nan 8.360 nan 0.000 0.477 403 T N 1.231 115.792 114.554 0.012 0.000 2.857 403 T HA -0.000 4.351 4.350 0.003 0.000 0.266 403 T C 2.052 176.770 174.700 0.030 0.000 1.048 403 T CA 0.513 62.626 62.100 0.022 0.000 1.139 403 T CB -0.052 68.824 68.868 0.014 0.000 0.874 403 T HN 0.132 nan 8.240 nan 0.000 0.455 404 I N 1.109 121.683 120.570 0.006 0.000 2.226 404 I HA -0.183 3.989 4.170 0.003 0.000 0.245 404 I C 2.610 178.728 176.117 0.002 0.000 1.100 404 I CA 1.336 62.629 61.300 -0.012 0.000 1.374 404 I CB -0.368 37.594 38.000 -0.063 0.000 1.057 404 I HN 0.203 nan 8.210 nan 0.000 0.413 405 K N 1.750 122.165 120.400 0.024 0.000 2.057 405 K HA -0.233 4.089 4.320 0.003 0.000 0.206 405 K C 2.260 178.957 176.600 0.161 0.000 1.050 405 K CA 1.501 57.849 56.287 0.101 0.000 0.935 405 K CB -0.044 32.554 32.500 0.163 0.000 0.715 405 K HN 0.118 nan 8.250 nan 0.000 0.439 406 K N 0.469 120.940 120.400 0.117 0.000 2.026 406 K HA -0.121 4.201 4.320 0.003 0.000 0.208 406 K C 2.018 178.680 176.600 0.103 0.000 1.048 406 K CA 1.317 57.668 56.287 0.107 0.000 0.929 406 K CB 0.000 32.540 32.500 0.066 0.000 0.713 406 K HN 0.118 nan 8.250 nan 0.000 0.439 407 I N 0.714 121.346 120.570 0.103 0.000 2.315 407 I HA -0.233 3.938 4.170 0.003 0.000 0.248 407 I C 2.210 178.410 176.117 0.138 0.000 1.117 407 I CA 1.147 62.517 61.300 0.117 0.000 1.404 407 I CB -1.179 36.910 38.000 0.148 0.000 1.071 407 I HN 0.239 nan 8.210 nan 0.000 0.419 408 Y N 2.193 122.484 120.300 -0.015 0.000 2.165 408 Y HA -0.246 4.305 4.550 0.002 0.000 0.286 408 Y C 2.545 178.450 175.900 0.008 0.000 1.155 408 Y CA 1.942 60.006 58.100 -0.059 0.000 1.164 408 Y CB -0.092 38.184 38.460 -0.307 0.000 0.978 408 Y HN 0.262 nan 8.280 nan 0.000 0.513 409 E N -1.408 118.839 120.200 0.078 0.000 2.033 409 E HA -0.166 4.186 4.350 0.003 0.000 0.189 409 E C 2.400 178.996 176.600 -0.005 0.000 0.979 409 E CA 1.138 57.584 56.400 0.077 0.000 0.802 409 E CB -0.384 29.450 29.700 0.224 0.000 0.763 409 E HN 0.300 nan 8.360 nan 0.000 0.449 410 S N 1.234 116.949 115.700 0.026 0.000 2.399 410 S HA -0.103 4.369 4.470 0.003 0.000 0.231 410 S C 1.033 175.614 174.600 -0.031 0.000 1.022 410 S CA 0.736 58.937 58.200 0.002 0.000 0.983 410 S CB -0.330 62.884 63.200 0.022 0.000 0.803 410 S HN 0.317 nan 8.310 nan 0.000 0.480 411 S N 0.140 115.822 115.700 -0.030 0.000 2.559 411 S HA 0.167 4.639 4.470 0.003 0.000 0.282 411 S C 0.787 175.330 174.600 -0.095 0.000 1.336 411 S CA -0.154 58.024 58.200 -0.038 0.000 1.037 411 S CB 1.309 64.529 63.200 0.033 0.000 0.853 411 S HN 0.196 nan 8.310 nan 0.000 0.523 412 V N 0.853 120.719 119.914 -0.080 0.000 3.165 412 V HA 0.235 4.357 4.120 0.003 0.000 0.231 412 V C -0.080 175.971 176.094 -0.072 0.000 1.365 412 V CA 0.060 62.310 62.300 -0.083 0.000 1.286 412 V CB -0.098 31.689 31.823 -0.061 0.000 1.081 412 V HN 0.864 nan 8.190 nan 0.000 0.477 413 N N 2.167 120.824 118.700 -0.072 0.000 2.746 413 N HA 0.383 5.125 4.740 0.003 0.000 0.250 413 N C -2.917 172.526 175.510 -0.111 0.000 1.146 413 N CA -0.720 52.289 53.050 -0.067 0.000 0.828 413 N CB 2.048 40.501 38.487 -0.056 0.000 1.158 413 N HN 0.340 nan 8.380 nan 0.000 0.519 414 P HA 0.350 nan 4.420 nan 0.000 0.284 414 P C -0.396 176.893 177.300 -0.019 0.000 1.287 414 P CA -0.593 62.503 63.100 -0.007 0.000 0.824 414 P CB 1.953 33.694 31.700 0.068 0.000 1.180 415 K N -0.506 119.853 120.400 -0.067 0.000 2.270 415 K HA 0.119 4.440 4.320 0.003 0.000 0.276 415 K C -0.089 176.393 176.600 -0.197 0.000 1.023 415 K CA 0.177 56.330 56.287 -0.223 0.000 0.955 415 K CB -0.676 31.649 32.500 -0.292 0.000 0.975 415 K HN 0.537 nan 8.250 nan 0.000 0.471 416 H N 0.245 119.170 119.070 -0.242 0.000 2.756 416 H HA -0.254 4.303 4.556 0.002 0.000 0.315 416 H C -1.190 174.097 175.328 -0.067 0.000 1.210 416 H CA 0.236 55.979 56.048 -0.508 0.000 1.150 416 H CB -1.489 27.922 29.762 -0.584 0.000 1.463 416 H HN 0.405 nan 8.280 nan 0.000 0.427 417 Y N 1.199 121.507 120.300 0.013 0.000 2.436 417 Y HA 0.279 4.831 4.550 0.002 0.000 0.336 417 Y C 0.316 176.324 175.900 0.180 0.000 1.049 417 Y CA -0.691 57.466 58.100 0.095 0.000 1.294 417 Y CB 0.267 38.763 38.460 0.059 0.000 1.179 417 Y HN 0.239 nan 8.280 nan 0.000 0.520 418 I N 7.717 128.134 120.570 -0.256 0.000 2.353 418 I HA 0.243 4.415 4.170 0.003 0.000 0.293 418 I C -0.671 175.202 176.117 -0.406 0.000 0.992 418 I CA -0.498 60.688 61.300 -0.189 0.000 1.268 418 I CB 0.945 38.895 38.000 -0.083 0.000 1.387 418 I HN 0.425 nan 8.210 nan 0.000 0.478 419 L N 4.974 126.076 121.223 -0.201 0.000 2.325 419 L HA 0.402 4.744 4.340 0.003 0.000 0.278 419 L C -0.197 176.630 176.870 -0.072 0.000 1.023 419 L CA -0.856 53.905 54.840 -0.132 0.000 0.811 419 L CB 1.692 43.745 42.059 -0.009 0.000 1.249 419 L HN 0.611 nan 8.230 nan 0.000 0.431 420 D N 3.243 123.628 120.400 -0.025 0.000 2.344 420 D HA 0.160 4.801 4.640 0.003 0.000 0.244 420 D C -1.694 174.627 176.300 0.036 0.000 1.134 420 D CA -1.346 52.693 54.000 0.064 0.000 0.930 420 D CB 1.086 41.987 40.800 0.168 0.000 1.175 420 D HN 0.240 nan 8.370 nan 0.000 0.437 421 P HA -0.214 nan 4.420 nan 0.000 0.216 421 P C 0.641 177.837 177.300 -0.172 0.000 1.150 421 P CA 1.581 64.599 63.100 -0.136 0.000 0.837 421 P CB -0.062 31.489 31.700 -0.248 0.000 0.786 422 H N -0.336 118.630 119.070 -0.174 0.000 2.357 422 H HA -0.049 4.508 4.556 0.003 0.000 0.301 422 H C 2.108 177.422 175.328 -0.024 0.000 1.082 422 H CA 2.211 58.193 56.048 -0.110 0.000 1.342 422 H CB -1.402 28.288 29.762 -0.120 0.000 1.389 422 H HN 0.109 nan 8.280 nan 0.000 0.511 423 T N 0.359 114.998 114.554 0.142 0.000 2.821 423 T HA -0.127 4.225 4.350 0.003 0.000 0.267 423 T C 2.380 177.131 174.700 0.084 0.000 1.046 423 T CA 1.057 63.231 62.100 0.123 0.000 1.139 423 T CB -0.494 68.467 68.868 0.155 0.000 0.871 423 T HN 0.498 nan 8.240 nan 0.000 0.454 424 A N 1.286 124.135 122.820 0.048 0.000 1.883 424 A HA -0.100 4.221 4.320 0.003 0.000 0.217 424 A C 2.590 180.184 177.584 0.017 0.000 1.186 424 A CA 1.600 53.652 52.037 0.025 0.000 0.624 424 A CB -1.231 17.762 19.000 -0.011 0.000 0.822 424 A HN 0.341 nan 8.150 nan 0.000 0.444 425 V N -0.120 119.792 119.914 -0.003 0.000 2.324 425 V HA -0.260 3.862 4.120 0.003 0.000 0.250 425 V C 2.740 178.854 176.094 0.034 0.000 1.060 425 V CA 2.177 64.476 62.300 -0.001 0.000 1.042 425 V CB -1.382 30.431 31.823 -0.017 0.000 0.650 425 V HN 0.658 nan 8.190 nan 0.000 0.450 426 G N -0.823 108.010 108.800 0.055 0.000 2.403 426 G HA2 -0.150 3.812 3.960 0.003 0.000 0.216 426 G HA3 -0.150 3.812 3.960 0.003 0.000 0.216 426 G C 1.608 176.551 174.900 0.072 0.000 1.154 426 G CA 1.024 46.170 45.100 0.076 0.000 0.784 426 G HN 0.406 nan 8.290 nan 0.000 0.538 427 V N 0.213 120.166 119.914 0.066 0.000 2.548 427 V HA -0.154 3.968 4.120 0.003 0.000 0.249 427 V C 2.886 178.995 176.094 0.026 0.000 1.055 427 V CA 1.415 63.747 62.300 0.054 0.000 1.065 427 V CB -0.371 31.495 31.823 0.072 0.000 0.681 427 V HN 0.578 nan 8.190 nan 0.000 0.462 428 C N 0.671 119.986 119.300 0.025 0.000 2.432 428 C HA -0.136 4.326 4.460 0.003 0.000 0.277 428 C C 3.103 178.098 174.990 0.009 0.000 1.249 428 C CA 1.110 60.134 59.018 0.011 0.000 1.725 428 C CB -1.138 26.608 27.740 0.009 0.000 2.028 428 C HN 0.571 nan 8.230 nan 0.000 0.477 429 A N -0.351 122.486 122.820 0.028 0.000 1.902 429 A HA -0.126 4.196 4.320 0.003 0.000 0.217 429 A C 2.285 179.887 177.584 0.030 0.000 1.181 429 A CA 2.576 54.636 52.037 0.040 0.000 0.623 429 A CB -1.379 17.663 19.000 0.070 0.000 0.818 429 A HN 0.644 nan 8.150 nan 0.000 0.443 430 T N -0.009 114.563 114.554 0.030 0.000 2.720 430 T HA -0.174 4.177 4.350 0.003 0.000 0.268 430 T C 1.760 176.374 174.700 -0.144 0.000 1.037 430 T CA 1.755 63.851 62.100 -0.007 0.000 1.144 430 T CB -0.265 68.611 68.868 0.013 0.000 0.864 430 T HN 0.642 nan 8.240 nan 0.000 0.444 431 E N 0.502 120.638 120.200 -0.107 0.000 2.107 431 E HA -0.044 4.308 4.350 0.003 0.000 0.191 431 E C 2.592 179.122 176.600 -0.116 0.000 0.982 431 E CA 0.559 56.876 56.400 -0.138 0.000 0.809 431 E CB -0.044 29.608 29.700 -0.080 0.000 0.756 431 E HN 0.405 nan 8.360 nan 0.000 0.459 432 R N 0.403 120.866 120.500 -0.061 0.000 2.105 432 R HA -0.122 4.219 4.340 0.003 0.000 0.239 432 R C 2.423 178.698 176.300 -0.042 0.000 1.135 432 R CA 0.913 56.991 56.100 -0.037 0.000 0.967 432 R CB -0.269 30.027 30.300 -0.005 0.000 0.861 432 R HN 0.176 nan 8.270 nan 0.000 0.442 433 L N 0.334 121.528 121.223 -0.049 0.000 2.056 433 L HA -0.153 4.189 4.340 0.003 0.000 0.207 433 L C 2.368 179.179 176.870 -0.097 0.000 1.078 433 L CA 1.152 55.988 54.840 -0.007 0.000 0.749 433 L CB -0.336 41.788 42.059 0.107 0.000 0.901 433 L HN 0.164 nan 8.230 nan 0.000 0.433 434 I N -0.117 120.232 120.570 -0.368 0.000 2.208 434 I HA -0.330 3.842 4.170 0.003 0.000 0.245 434 I C 2.796 178.821 176.117 -0.154 0.000 1.097 434 I CA 1.208 62.244 61.300 -0.441 0.000 1.363 434 I CB -0.506 37.172 38.000 -0.536 0.000 1.051 434 I HN 0.240 nan 8.210 nan 0.000 0.413 435 A N 1.857 124.608 122.820 -0.115 0.000 1.858 435 A HA -0.223 4.099 4.320 0.003 0.000 0.216 435 A C 2.227 179.798 177.584 -0.021 0.000 1.190 435 A CA 2.055 54.058 52.037 -0.056 0.000 0.617 435 A CB -0.467 18.506 19.000 -0.046 0.000 0.827 435 A HN 0.548 nan 8.150 nan 0.000 0.443 436 K N -1.348 119.049 120.400 -0.006 0.000 2.404 436 K HA 0.106 4.428 4.320 0.003 0.000 0.194 436 K C 0.217 176.840 176.600 0.038 0.000 1.023 436 K CA 0.753 57.050 56.287 0.016 0.000 1.094 436 K CB 0.083 32.595 32.500 0.019 0.000 0.841 436 K HN 0.144 nan 8.250 nan 0.000 0.523 437 D N 2.215 122.651 120.400 0.060 0.000 2.234 437 D HA -0.060 4.582 4.640 0.003 0.000 0.205 437 D C -0.225 176.117 176.300 0.070 0.000 0.962 437 D CA 0.522 54.579 54.000 0.095 0.000 0.855 437 D CB -0.266 40.654 40.800 0.200 0.000 0.951 437 D HN 0.333 nan 8.370 nan 0.000 0.500 438 N N 0.328 119.059 118.700 0.052 0.000 2.747 438 N HA -0.195 4.547 4.740 0.003 0.000 0.249 438 N C -0.956 174.580 175.510 0.042 0.000 1.107 438 N CA 0.596 53.667 53.050 0.036 0.000 0.707 438 N CB -0.509 37.994 38.487 0.027 0.000 1.054 438 N HN 0.089 nan 8.380 nan 0.000 0.555 439 D N -0.076 120.365 120.400 0.067 0.000 2.411 439 D HA 0.115 4.757 4.640 0.003 0.000 0.239 439 D C 0.289 176.645 176.300 0.094 0.000 1.307 439 D CA -0.456 53.580 54.000 0.060 0.000 0.930 439 D CB 0.529 41.355 40.800 0.043 0.000 1.395 439 D HN -0.002 nan 8.370 nan 0.000 0.536 440 K N 0.218 120.660 120.400 0.071 0.000 2.555 440 K HA -0.039 4.283 4.320 0.003 0.000 0.193 440 K C 1.612 178.250 176.600 0.064 0.000 1.032 440 K CA 0.457 56.794 56.287 0.084 0.000 1.004 440 K CB 0.235 32.756 32.500 0.034 0.000 0.804 440 K HN 0.345 nan 8.250 nan 0.000 0.496 441 S N 0.560 116.280 115.700 0.033 0.000 2.461 441 S HA -0.006 4.466 4.470 0.003 0.000 0.228 441 S C 1.024 175.609 174.600 -0.025 0.000 1.005 441 S CA -0.093 58.109 58.200 0.003 0.000 0.942 441 S CB -0.322 62.872 63.200 -0.010 0.000 0.776 441 S HN 0.130 nan 8.310 nan 0.000 0.514 442 I N 2.732 123.279 120.570 -0.037 0.000 2.710 442 I HA 0.027 4.198 4.170 0.003 0.000 0.286 442 I C 0.142 176.113 176.117 -0.243 0.000 1.181 442 I CA 0.021 61.201 61.300 -0.200 0.000 1.430 442 I CB 0.444 38.222 38.000 -0.370 0.000 1.367 442 I HN 0.291 nan 8.210 nan 0.000 0.577 443 Q N 6.685 126.308 119.800 -0.295 0.000 2.349 443 Q HA 0.264 4.605 4.340 0.003 0.000 0.254 443 Q C -1.250 174.524 176.000 -0.377 0.000 0.980 443 Q CA -0.263 55.416 55.803 -0.207 0.000 0.924 443 Q CB 0.684 29.372 28.738 -0.083 0.000 1.209 443 Q HN 0.357 nan 8.270 nan 0.000 0.445 444 Y N 2.149 122.270 120.300 -0.298 0.000 2.327 444 Y HA 0.361 4.913 4.550 0.003 0.000 0.336 444 Y C 0.533 176.311 175.900 -0.203 0.000 1.035 444 Y CA -0.458 57.506 58.100 -0.227 0.000 1.165 444 Y CB 0.946 39.301 38.460 -0.175 0.000 1.181 444 Y HN 0.419 nan 8.280 nan 0.000 0.494 445 I N 2.904 123.443 120.570 -0.052 0.000 2.390 445 I HA 0.198 4.370 4.170 0.003 0.000 0.283 445 I C -0.206 175.991 176.117 0.135 0.000 1.016 445 I CA -0.388 60.928 61.300 0.027 0.000 1.151 445 I CB 1.200 39.117 38.000 -0.138 0.000 1.293 445 I HN 0.466 nan 8.210 nan 0.000 0.458 446 S N 7.155 122.942 115.700 0.145 0.000 2.457 446 S HA 0.512 4.983 4.470 0.003 0.000 0.289 446 S C -0.204 174.475 174.600 0.133 0.000 1.163 446 S CA -0.705 57.586 58.200 0.150 0.000 1.078 446 S CB 0.582 63.855 63.200 0.123 0.000 0.987 446 S HN 0.367 nan 8.310 nan 0.000 0.482 447 L N 4.174 125.462 121.223 0.109 0.000 2.313 447 L HA 0.288 4.629 4.340 0.003 0.000 0.282 447 L C 0.644 177.530 176.870 0.027 0.000 1.092 447 L CA -0.215 54.636 54.840 0.019 0.000 0.831 447 L CB 1.086 43.103 42.059 -0.071 0.000 1.159 447 L HN 0.573 nan 8.230 nan 0.000 0.442 448 S N 1.456 117.184 115.700 0.047 0.000 2.404 448 S HA 0.196 4.667 4.470 0.003 0.000 0.309 448 S C 1.143 175.845 174.600 0.170 0.000 1.076 448 S CA -0.609 57.694 58.200 0.172 0.000 1.095 448 S CB 0.506 63.898 63.200 0.319 0.000 0.972 448 S HN 0.764 nan 8.310 nan 0.000 0.484 449 T N 1.875 116.523 114.554 0.157 0.000 3.081 449 T HA 0.509 4.861 4.350 0.003 0.000 0.255 449 T C 0.459 175.393 174.700 0.391 0.000 1.113 449 T CA 0.272 62.499 62.100 0.213 0.000 1.082 449 T CB 0.096 69.010 68.868 0.076 0.000 0.939 449 T HN 0.690 nan 8.240 nan 0.000 0.506 450 A N 0.725 123.772 122.820 0.379 0.000 2.547 450 A HA 0.540 4.862 4.320 0.003 0.000 0.297 450 A C -0.895 176.759 177.584 0.116 0.000 1.056 450 A CA -0.855 51.383 52.037 0.334 0.000 0.688 450 A CB 0.866 20.077 19.000 0.352 0.000 1.282 450 A HN 0.421 nan 8.150 nan 0.000 0.400 451 H N 2.641 121.564 119.070 -0.245 0.000 2.732 451 H HA 0.188 4.745 4.556 0.003 0.000 0.351 451 H C -1.834 173.320 175.328 -0.290 0.000 1.090 451 H CA -0.985 54.588 56.048 -0.791 0.000 1.431 451 H CB 1.443 30.890 29.762 -0.525 0.000 1.447 451 H HN 0.279 nan 8.280 nan 0.000 0.582 452 P HA -0.161 nan 4.420 nan 0.000 0.217 452 P C 1.004 178.419 177.300 0.192 0.000 1.148 452 P CA 2.146 65.219 63.100 -0.046 0.000 0.834 452 P CB 0.012 31.604 31.700 -0.179 0.000 0.783 453 A N -0.517 122.495 122.820 0.320 0.000 2.125 453 A HA -0.175 4.146 4.320 0.003 0.000 0.219 453 A C 1.953 179.544 177.584 0.011 0.000 1.156 453 A CA 1.342 53.493 52.037 0.191 0.000 0.671 453 A CB -0.777 18.152 19.000 -0.118 0.000 0.794 453 A HN 0.075 nan 8.150 nan 0.000 0.459 454 K N -1.242 119.095 120.400 -0.105 0.000 2.366 454 K HA 0.061 4.383 4.320 0.003 0.000 0.198 454 K C -0.732 175.284 176.600 -0.973 0.000 1.044 454 K CA 0.591 56.573 56.287 -0.508 0.000 0.973 454 K CB -0.114 32.079 32.500 -0.512 0.000 0.767 454 K HN 0.547 nan 8.250 nan 0.000 0.475 455 F N -0.505 119.469 119.950 0.040 0.000 2.794 455 F HA 0.306 4.834 4.527 0.002 0.000 0.353 455 F C 0.975 176.761 175.800 -0.024 0.000 1.371 455 F CA -0.633 57.377 58.000 0.016 0.000 1.173 455 F CB 0.576 39.617 39.000 0.069 0.000 1.693 455 F HN -0.208 nan 8.300 nan 0.000 0.606 456 A N 0.162 122.954 122.820 -0.047 0.000 1.865 456 A HA -0.187 4.134 4.320 0.003 0.000 0.217 456 A C 2.054 179.526 177.584 -0.187 0.000 1.191 456 A CA 2.243 54.125 52.037 -0.258 0.000 0.623 456 A CB -0.387 18.148 19.000 -0.775 0.000 0.826 456 A HN 0.478 nan 8.150 nan 0.000 0.444 457 D N 0.012 120.331 120.400 -0.136 0.000 2.154 457 D HA -0.197 4.445 4.640 0.003 0.000 0.190 457 D C 2.238 178.504 176.300 -0.057 0.000 1.003 457 D CA 2.024 55.970 54.000 -0.090 0.000 0.849 457 D CB -0.580 40.190 40.800 -0.049 0.000 0.942 457 D HN 0.441 nan 8.370 nan 0.000 0.446 458 A N 0.335 123.148 122.820 -0.012 0.000 1.877 458 A HA -0.159 4.162 4.320 0.003 0.000 0.216 458 A C 2.593 180.140 177.584 -0.061 0.000 1.186 458 A CA 1.826 53.846 52.037 -0.029 0.000 0.620 458 A CB -0.811 18.180 19.000 -0.014 0.000 0.822 458 A HN 0.171 nan 8.150 nan 0.000 0.443 459 V N 0.639 120.527 119.914 -0.043 0.000 2.295 459 V HA -0.313 3.808 4.120 0.003 0.000 0.246 459 V C 2.190 178.166 176.094 -0.198 0.000 1.049 459 V CA 2.311 64.552 62.300 -0.098 0.000 1.024 459 V CB -1.313 30.520 31.823 0.017 0.000 0.648 459 V HN 0.640 nan 8.190 nan 0.000 0.447 460 N N 0.763 119.398 118.700 -0.108 0.000 2.043 460 N HA -0.187 4.555 4.740 0.003 0.000 0.193 460 N C 1.636 177.074 175.510 -0.119 0.000 1.037 460 N CA 1.516 54.522 53.050 -0.073 0.000 0.851 460 N CB -0.263 38.196 38.487 -0.046 0.000 1.027 460 N HN 0.454 nan 8.380 nan 0.000 0.422 461 N N 0.587 119.231 118.700 -0.093 0.000 2.430 461 N HA -0.096 4.646 4.740 0.003 0.000 0.186 461 N C 1.147 176.607 175.510 -0.083 0.000 1.032 461 N CA 0.750 53.757 53.050 -0.073 0.000 0.893 461 N CB -0.164 38.289 38.487 -0.058 0.000 0.957 461 N HN 0.284 nan 8.380 nan 0.000 0.442 462 A N -0.282 122.462 122.820 -0.127 0.000 2.063 462 A HA 0.234 4.555 4.320 0.003 0.000 0.211 462 A C 1.680 179.189 177.584 -0.126 0.000 1.177 462 A CA 0.150 52.123 52.037 -0.107 0.000 0.759 462 A CB 0.147 19.079 19.000 -0.113 0.000 0.857 462 A HN 0.174 nan 8.150 nan 0.000 0.468 463 L N 0.638 121.658 121.223 -0.338 0.000 2.769 463 L HA 0.076 4.418 4.340 0.003 0.000 0.240 463 L C 2.016 178.763 176.870 -0.206 0.000 1.163 463 L CA 0.635 55.180 54.840 -0.491 0.000 0.962 463 L CB 0.187 41.349 42.059 -1.496 0.000 1.258 463 L HN 0.462 nan 8.230 nan 0.000 0.513 464 S N -0.400 115.260 115.700 -0.066 0.000 2.402 464 S HA -0.100 4.372 4.470 0.003 0.000 0.229 464 S C 1.840 176.478 174.600 0.064 0.000 1.021 464 S CA 0.915 59.146 58.200 0.051 0.000 0.974 464 S CB -0.585 62.624 63.200 0.014 0.000 0.800 464 S HN 0.429 nan 8.310 nan 0.000 0.484 465 G N 0.401 109.205 108.800 0.006 0.000 3.094 465 G HA2 0.319 4.281 3.960 0.003 0.000 0.208 465 G HA3 0.319 4.281 3.960 0.003 0.000 0.208 465 G C -0.356 174.280 174.900 -0.439 0.000 1.189 465 G CA -0.229 44.749 45.100 -0.202 0.000 0.856 465 G HN 0.443 nan 8.290 nan 0.000 0.510 466 F N -0.305 119.654 119.950 0.016 0.000 2.539 466 F HA 0.289 4.817 4.527 0.003 0.000 0.318 466 F C 1.314 177.172 175.800 0.097 0.000 1.135 466 F CA -1.015 57.030 58.000 0.075 0.000 0.915 466 F CB 1.976 41.050 39.000 0.123 0.000 1.176 466 F HN 0.028 nan 8.300 nan 0.000 0.440 467 S N 0.966 116.792 115.700 0.209 0.000 2.419 467 S HA -0.195 4.276 4.470 0.003 0.000 0.233 467 S C 1.511 176.202 174.600 0.153 0.000 1.016 467 S CA 1.377 59.664 58.200 0.144 0.000 0.974 467 S CB -0.448 62.807 63.200 0.091 0.000 0.786 467 S HN 0.766 nan 8.310 nan 0.000 0.492 468 N N 0.461 119.277 118.700 0.193 0.000 2.354 468 N HA -0.109 4.633 4.740 0.003 0.000 0.179 468 N C 0.599 176.190 175.510 0.135 0.000 1.021 468 N CA 0.174 53.301 53.050 0.128 0.000 0.887 468 N CB -0.863 37.668 38.487 0.074 0.000 0.974 468 N HN 0.551 nan 8.380 nan 0.000 0.437 469 Y N 2.248 122.597 120.300 0.081 0.000 2.712 469 Y HA 0.130 4.682 4.550 0.002 0.000 0.333 469 Y C -0.028 175.888 175.900 0.026 0.000 1.225 469 Y CA -0.009 58.101 58.100 0.017 0.000 1.499 469 Y CB 0.438 38.851 38.460 -0.078 0.000 1.288 469 Y HN 0.050 nan 8.280 nan 0.000 0.575 470 S N 7.254 122.411 115.700 -0.905 0.000 2.536 470 S HA 0.139 4.610 4.470 0.003 0.000 0.246 470 S C 0.187 174.338 174.600 -0.749 0.000 1.077 470 S CA -0.795 56.999 58.200 -0.677 0.000 1.091 470 S CB -0.378 62.656 63.200 -0.276 0.000 1.148 470 S HN 0.732 nan 8.310 nan 0.000 0.447 471 F N 4.746 124.164 119.950 -0.887 0.000 2.087 471 F HA -0.150 4.378 4.527 0.002 0.000 0.299 471 F C 1.783 177.443 175.800 -0.234 0.000 1.100 471 F CA 2.595 60.349 58.000 -0.411 0.000 1.226 471 F CB -0.147 38.765 39.000 -0.147 0.000 0.983 471 F HN 0.761 nan 8.300 nan 0.000 0.479 472 E N -0.281 119.771 120.200 -0.248 0.000 2.204 472 E HA -0.180 4.172 4.350 0.003 0.000 0.194 472 E C 2.025 178.470 176.600 -0.258 0.000 0.989 472 E CA 1.372 57.603 56.400 -0.281 0.000 0.824 472 E CB -0.115 29.520 29.700 -0.109 0.000 0.756 472 E HN 0.487 nan 8.360 nan 0.000 0.477 473 K N 0.100 120.366 120.400 -0.224 0.000 2.242 473 K HA -0.002 4.319 4.320 0.003 0.000 0.200 473 K C 0.919 177.435 176.600 -0.140 0.000 1.050 473 K CA 0.853 57.046 56.287 -0.156 0.000 0.981 473 K CB 0.434 32.864 32.500 -0.115 0.000 0.795 473 K HN 0.049 nan 8.250 nan 0.000 0.477 474 D N -0.171 120.124 120.400 -0.175 0.000 2.417 474 D HA 0.018 4.660 4.640 0.003 0.000 0.207 474 D C 1.535 177.782 176.300 -0.087 0.000 1.075 474 D CA 0.444 54.397 54.000 -0.079 0.000 0.851 474 D CB 0.865 41.672 40.800 0.011 0.000 0.976 474 D HN -0.057 nan 8.370 nan 0.000 0.505 475 V N 0.347 120.120 119.914 -0.235 0.000 3.001 475 V HA 0.092 4.213 4.120 0.003 0.000 0.228 475 V C 0.548 176.427 176.094 -0.359 0.000 1.204 475 V CA -0.299 61.855 62.300 -0.244 0.000 1.247 475 V CB 0.187 31.879 31.823 -0.219 0.000 1.093 475 V HN 0.023 nan 8.190 nan 0.000 0.504 476 L N 3.813 124.549 121.223 -0.812 0.000 2.700 476 L HA 0.129 4.471 4.340 0.003 0.000 0.276 476 L C -2.436 174.208 176.870 -0.377 0.000 1.200 476 L CA -0.759 53.680 54.840 -0.669 0.000 0.951 476 L CB -0.412 41.191 42.059 -0.759 0.000 1.226 476 L HN 0.141 nan 8.230 nan 0.000 0.489 477 P HA 0.186 nan 4.420 nan 0.000 0.279 477 P C 0.085 177.255 177.300 -0.217 0.000 1.239 477 P CA -0.440 62.502 63.100 -0.264 0.000 0.789 477 P CB 0.853 32.322 31.700 -0.385 0.000 0.933 478 E N 1.542 121.669 120.200 -0.122 0.000 2.065 478 E HA -0.280 4.071 4.350 0.003 0.000 0.201 478 E C 1.622 178.168 176.600 -0.090 0.000 1.016 478 E CA 1.614 57.961 56.400 -0.089 0.000 0.818 478 E CB -0.730 28.944 29.700 -0.044 0.000 0.749 478 E HN 0.630 nan 8.360 nan 0.000 0.453 479 E N 0.304 120.467 120.200 -0.062 0.000 2.209 479 E HA -0.192 4.160 4.350 0.003 0.000 0.196 479 E C 1.706 178.237 176.600 -0.115 0.000 0.993 479 E CA 0.822 57.198 56.400 -0.039 0.000 0.819 479 E CB -0.064 29.670 29.700 0.057 0.000 0.745 479 E HN 0.287 nan 8.360 nan 0.000 0.477 480 L N 0.030 121.104 121.223 -0.249 0.000 2.509 480 L HA -0.005 4.337 4.340 0.003 0.000 0.222 480 L C 2.293 179.039 176.870 -0.207 0.000 1.123 480 L CA 0.309 54.958 54.840 -0.319 0.000 0.856 480 L CB 0.001 41.717 42.059 -0.571 0.000 0.985 480 L HN -0.010 nan 8.230 nan 0.000 0.456 481 K N 1.579 121.880 120.400 -0.166 0.000 2.167 481 K HA -0.150 4.172 4.320 0.003 0.000 0.203 481 K C 2.022 178.574 176.600 -0.080 0.000 1.052 481 K CA 1.161 57.378 56.287 -0.117 0.000 0.956 481 K CB 0.054 32.489 32.500 -0.110 0.000 0.735 481 K HN 0.296 nan 8.250 nan 0.000 0.451 482 K N 0.283 120.641 120.400 -0.071 0.000 2.211 482 K HA -0.074 4.248 4.320 0.003 0.000 0.203 482 K C 1.668 178.243 176.600 -0.042 0.000 1.050 482 K CA 0.837 57.096 56.287 -0.046 0.000 0.945 482 K CB -0.222 32.258 32.500 -0.034 0.000 0.732 482 K HN -0.038 nan 8.250 nan 0.000 0.451 483 L N 2.522 123.711 121.223 -0.056 0.000 1.978 483 L HA -0.228 4.114 4.340 0.003 0.000 0.218 483 L C 2.747 179.594 176.870 -0.039 0.000 1.075 483 L CA 2.583 57.394 54.840 -0.049 0.000 0.767 483 L CB -1.741 40.274 42.059 -0.073 0.000 0.890 483 L HN 0.553 nan 8.230 nan 0.000 0.434 484 S N -1.668 114.006 115.700 -0.042 0.000 2.493 484 S HA -0.149 4.322 4.470 0.003 0.000 0.243 484 S C 1.591 176.179 174.600 -0.020 0.000 0.991 484 S CA 1.391 59.573 58.200 -0.029 0.000 0.957 484 S CB -0.824 62.359 63.200 -0.028 0.000 0.756 484 S HN 0.643 nan 8.310 nan 0.000 0.521 485 T N -0.940 113.602 114.554 -0.021 0.000 3.092 485 T HA 0.451 4.802 4.350 0.003 0.000 0.258 485 T C 0.267 174.960 174.700 -0.012 0.000 1.031 485 T CA -0.610 61.481 62.100 -0.015 0.000 0.925 485 T CB -0.339 68.519 68.868 -0.017 0.000 1.036 485 T HN 0.323 nan 8.240 nan 0.000 0.544 486 L N 2.041 123.256 121.223 -0.013 0.000 2.352 486 L HA 0.522 4.864 4.340 0.003 0.000 0.269 486 L C 0.219 177.085 176.870 -0.006 0.000 1.034 486 L CA -1.455 53.379 54.840 -0.010 0.000 0.806 486 L CB 1.582 43.635 42.059 -0.011 0.000 1.244 486 L HN 0.262 nan 8.230 nan 0.000 0.447 487 K N 1.785 122.182 120.400 -0.004 0.000 2.412 487 K HA 0.206 4.528 4.320 0.003 0.000 0.284 487 K C -0.791 175.809 176.600 -0.000 0.000 1.046 487 K CA -0.270 56.018 56.287 0.001 0.000 0.999 487 K CB 0.385 32.885 32.500 -0.000 0.000 0.941 487 K HN 0.405 nan 8.250 nan 0.000 0.474 488 K N 2.592 122.997 120.400 0.008 0.000 2.118 488 K HA 0.082 4.404 4.320 0.003 0.000 0.264 488 K C -0.081 176.527 176.600 0.012 0.000 1.000 488 K CA -0.581 55.711 56.287 0.009 0.000 0.929 488 K CB 1.084 33.596 32.500 0.020 0.000 1.021 488 K HN 0.534 nan 8.250 nan 0.000 0.463 489 K N 3.719 124.121 120.400 0.003 0.000 3.082 489 K HA 0.118 4.440 4.320 0.003 0.000 0.203 489 K C -0.534 176.067 176.600 0.001 0.000 1.177 489 K CA -0.347 55.942 56.287 0.003 0.000 1.041 489 K CB 0.138 32.630 32.500 -0.014 0.000 1.312 489 K HN 0.356 nan 8.250 nan 0.000 0.526 490 L N 1.555 122.781 121.223 0.004 0.000 2.456 490 L HA 0.157 4.498 4.340 0.003 0.000 0.246 490 L C 0.010 176.847 176.870 -0.055 0.000 1.238 490 L CA 0.733 55.535 54.840 -0.064 0.000 0.826 490 L CB 0.101 42.100 42.059 -0.100 0.000 1.150 490 L HN 0.307 nan 8.230 nan 0.000 0.514 491 K N 0.256 120.552 120.400 -0.172 0.000 2.556 491 K HA 0.280 4.601 4.320 0.003 0.000 0.322 491 K C -1.608 174.916 176.600 -0.127 0.000 1.420 491 K CA -0.063 56.196 56.287 -0.045 0.000 1.044 491 K CB -0.605 31.889 32.500 -0.010 0.000 1.427 491 K HN 0.121 nan 8.250 nan 0.000 0.509 492 F N 3.546 123.476 119.950 -0.033 0.000 2.450 492 F HA 0.445 4.974 4.527 0.003 0.000 0.339 492 F C 0.768 176.539 175.800 -0.049 0.000 1.146 492 F CA -0.406 57.560 58.000 -0.057 0.000 1.267 492 F CB 0.610 39.588 39.000 -0.036 0.000 1.178 492 F HN 0.204 nan 8.300 nan 0.000 0.585 493 I N 2.395 123.038 120.570 0.121 0.000 2.517 493 I HA 0.158 4.330 4.170 0.003 0.000 0.280 493 I C -0.256 175.898 176.117 0.062 0.000 1.061 493 I CA -0.723 60.611 61.300 0.058 0.000 1.091 493 I CB 0.945 38.943 38.000 -0.003 0.000 1.205 493 I HN 0.499 nan 8.210 nan 0.000 0.459 494 E N 4.545 124.783 120.200 0.064 0.000 2.360 494 E HA 0.486 4.837 4.350 0.003 0.000 0.269 494 E C 0.619 177.234 176.600 0.025 0.000 1.022 494 E CA 0.342 56.768 56.400 0.044 0.000 0.887 494 E CB 0.919 30.633 29.700 0.024 0.000 0.990 494 E HN 0.676 nan 8.360 nan 0.000 0.426 495 R N 1.097 121.610 120.500 0.022 0.000 1.082 495 R HA -0.091 4.251 4.340 0.003 0.000 0.424 495 R C 0.182 176.487 176.300 0.008 0.000 1.359 495 R CA 0.612 56.720 56.100 0.013 0.000 1.252 495 R CB -2.150 28.156 30.300 0.010 0.000 3.555 495 R HN 0.847 nan 8.270 nan 0.000 0.502 496 A N 1.466 124.289 122.820 0.004 0.000 3.065 496 A HA 0.495 4.816 4.320 0.003 0.000 0.262 496 A C 1.031 178.612 177.584 -0.005 0.000 1.901 496 A CA 1.077 53.112 52.037 -0.005 0.000 1.475 496 A CB -1.333 17.663 19.000 -0.007 0.000 0.984 496 A HN 2.275 nan 8.150 nan 0.000 0.618 497 D N 0.479 120.878 120.400 -0.002 0.000 2.422 497 D HA 0.393 5.034 4.640 0.003 0.000 0.227 497 D C 0.984 177.283 176.300 -0.001 0.000 1.190 497 D CA 0.086 54.087 54.000 0.001 0.000 0.905 497 D CB 0.477 41.280 40.800 0.004 0.000 1.034 497 D HN 0.247 nan 8.370 nan 0.000 0.507 498 V N 1.528 121.442 119.914 0.000 0.000 2.380 498 V HA -0.245 3.877 4.120 0.003 0.000 0.251 498 V C 2.689 178.796 176.094 0.021 0.000 1.063 498 V CA 2.229 64.530 62.300 0.003 0.000 1.055 498 V CB -0.380 31.449 31.823 0.009 0.000 0.657 498 V HN 0.773 nan 8.190 nan 0.000 0.455 499 E N 0.454 120.668 120.200 0.023 0.000 2.085 499 E HA -0.198 4.153 4.350 0.003 0.000 0.194 499 E C 2.023 178.637 176.600 0.023 0.000 0.994 499 E CA 1.569 57.986 56.400 0.028 0.000 0.801 499 E CB -0.341 29.369 29.700 0.017 0.000 0.743 499 E HN 0.580 nan 8.360 nan 0.000 0.453 500 L N -0.610 120.621 121.223 0.012 0.000 2.027 500 L HA -0.131 4.211 4.340 0.003 0.000 0.206 500 L C 2.450 179.321 176.870 0.002 0.000 1.074 500 L CA 0.849 55.693 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 0.083 nan 8.230 nan 0.000 0.433 501 V N 0.051 119.960 119.914 -0.007 0.000 2.324 501 V HA -0.343 3.779 4.120 0.003 0.000 0.250 501 V C 2.557 178.639 176.094 -0.019 0.000 1.060 501 V CA 1.829 64.111 62.300 -0.029 0.000 1.042 501 V CB -0.558 31.234 31.823 -0.051 0.000 0.650 501 V HN 0.355 nan 8.190 nan 0.000 0.450 502 K N 0.674 121.102 120.400 0.046 0.000 1.991 502 K HA -0.141 4.180 4.320 0.003 0.000 0.212 502 K C 1.984 178.626 176.600 0.071 0.000 1.049 502 K CA 1.773 58.159 56.287 0.165 0.000 0.932 502 K CB -0.553 32.069 32.500 0.204 0.000 0.717 502 K HN 0.486 nan 8.250 nan 0.000 0.441 503 N N 0.521 119.233 118.700 0.021 0.000 2.061 503 N HA -0.211 4.531 4.740 0.003 0.000 0.193 503 N C 1.745 177.243 175.510 -0.020 0.000 1.030 503 N CA 1.656 54.701 53.050 -0.008 0.000 0.856 503 N CB -0.512 37.972 38.487 -0.005 0.000 1.023 503 N HN 0.250 nan 8.380 nan 0.000 0.424 504 A N 1.929 124.735 122.820 -0.022 0.000 1.902 504 A HA -0.096 4.226 4.320 0.003 0.000 0.217 504 A C 2.202 179.735 177.584 -0.085 0.000 1.181 504 A CA 0.958 52.983 52.037 -0.021 0.000 0.623 504 A CB -0.450 18.547 19.000 -0.004 0.000 0.818 504 A HN 0.112 nan 8.150 nan 0.000 0.443 505 I N 0.477 120.917 120.570 -0.217 0.000 2.208 505 I HA -0.210 3.962 4.170 0.003 0.000 0.245 505 I C 2.248 178.182 176.117 -0.305 0.000 1.097 505 I CA 1.413 62.356 61.300 -0.595 0.000 1.363 505 I CB -1.592 36.117 38.000 -0.485 0.000 1.051 505 I HN 0.341 nan 8.210 nan 0.000 0.413 506 E N 1.111 121.256 120.200 -0.092 0.000 2.160 506 E HA -0.167 4.185 4.350 0.003 0.000 0.195 506 E C 0.749 177.350 176.600 0.001 0.000 0.991 506 E CA 0.584 56.966 56.400 -0.030 0.000 0.810 506 E CB -0.404 29.264 29.700 -0.053 0.000 0.742 506 E HN 0.599 nan 8.360 nan 0.000 0.466 507 E N 1.358 121.563 120.200 0.008 0.000 1.791 507 E HA 0.054 4.406 4.350 0.003 0.000 0.263 507 E C 0.076 176.742 176.600 0.109 0.000 1.213 507 E CA 0.028 56.457 56.400 0.047 0.000 0.991 507 E CB 0.096 29.822 29.700 0.043 0.000 1.068 507 E HN 0.254 nan 8.360 nan 0.000 0.417 508 E N 2.294 122.566 120.200 0.120 0.000 2.583 508 E HA 0.046 4.398 4.350 0.003 0.000 0.213 508 E C 0.138 176.800 176.600 0.104 0.000 0.989 508 E CA -0.075 56.430 56.400 0.175 0.000 0.991 508 E CB -0.033 29.798 29.700 0.217 0.000 1.040 508 E HN 0.427 nan 8.360 nan 0.000 0.481 509 L N -2.372 118.894 121.223 0.073 0.000 3.858 509 L HA -0.376 3.966 4.340 0.003 0.000 0.425 509 L C 0.848 177.743 176.870 0.041 0.000 1.177 509 L CA 1.038 55.907 54.840 0.047 0.000 0.943 509 L CB -2.855 39.228 42.059 0.041 0.000 1.861 509 L HN 0.196 nan 8.230 nan 0.000 0.985 510 A N -3.782 119.067 122.820 0.048 0.000 2.066 510 A HA -0.347 3.974 4.320 0.003 0.000 0.231 510 A C 1.299 178.910 177.584 0.045 0.000 0.465 510 A CA 2.259 54.321 52.037 0.042 0.000 1.110 510 A CB -1.218 17.797 19.000 0.026 0.000 1.434 510 A HN 0.700 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 4.322 4.320 0.003 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