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 1ryp_1_J DATA FIRST_RESID -8 DATA SEQUENCE SDPSSINGXG IVVAMTGKDC VAIACDLRLG SQSLGVSNKF EKIFHYGHVF DATA SEQUENCE LGITGLATDV TTLNEMFRYK TNLYKLKEER AIEPETFTQL VSSSLYERRF DATA SEQUENCE GPYFVGPVVA GINSKSGKPF IAGFDLIGCI DEAKDFIVSG TASDQLFGMC DATA SEQUENCE ESLYEPNLEP EDLFETISQA LLNAADRDAL SGWGAVVYII KKDEVVKRYL DATA SEQUENCE KMRQD 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.523 174.600 -0.129 0.000 1.055 -8 S CA 0.000 58.146 58.200 -0.090 0.000 1.107 -8 S CB 0.000 63.163 63.200 -0.062 0.000 0.593 -7 D N 3.103 123.432 120.400 -0.118 0.000 2.428 -7 D HA 0.429 5.069 4.640 0.000 0.000 0.221 -7 D C -2.073 174.116 176.300 -0.185 0.000 1.123 -7 D CA -2.094 51.824 54.000 -0.136 0.000 0.869 -7 D CB 1.490 42.248 40.800 -0.069 0.000 1.032 -7 D HN -0.025 nan 8.370 nan 0.000 0.506 -6 P HA -0.069 nan 4.420 nan 0.000 0.221 -6 P C 0.785 178.001 177.300 -0.141 0.000 1.145 -6 P CA 0.740 63.611 63.100 -0.383 0.000 0.795 -6 P CB 0.368 31.430 31.700 -1.064 0.000 0.775 -5 S N -1.810 113.850 115.700 -0.068 0.000 2.593 -5 S HA 0.081 4.551 4.470 0.000 0.000 0.217 -5 S C 1.286 175.896 174.600 0.018 0.000 0.966 -5 S CA 0.482 58.709 58.200 0.045 0.000 0.914 -5 S CB -0.290 62.972 63.200 0.104 0.000 0.776 -5 S HN 0.099 nan 8.310 nan 0.000 0.523 -4 S N 0.350 116.036 115.700 -0.022 0.000 2.701 -4 S HA 0.375 4.845 4.470 0.000 0.000 0.242 -4 S C 1.208 175.783 174.600 -0.042 0.000 1.025 -4 S CA -0.359 57.826 58.200 -0.024 0.000 1.016 -4 S CB 0.169 63.353 63.200 -0.026 0.000 0.977 -4 S HN 0.374 nan 8.310 nan 0.000 0.546 -3 I N 1.929 122.469 120.570 -0.050 0.000 2.277 -3 I HA -0.094 4.076 4.170 0.000 0.000 0.243 -3 I C 1.571 177.648 176.117 -0.066 0.000 1.094 -3 I CA 1.280 62.544 61.300 -0.060 0.000 1.393 -3 I CB -0.181 37.781 38.000 -0.063 0.000 1.078 -3 I HN 0.284 nan 8.210 nan 0.000 0.417 -2 N N -0.179 118.485 118.700 -0.059 0.000 2.415 -2 N HA 0.204 4.944 4.740 0.000 0.000 0.174 -2 N C 0.673 176.137 175.510 -0.076 0.000 1.048 -2 N CA 0.537 53.535 53.050 -0.087 0.000 0.895 -2 N CB 0.576 38.998 38.487 -0.109 0.000 1.036 -2 N HN 0.386 nan 8.380 nan 0.000 0.449 2 I N -2.204 118.397 120.570 0.052 0.000 3.006 2 I HA 0.908 5.078 4.170 0.000 0.000 0.306 2 I C -1.138 174.993 176.117 0.024 0.000 1.250 2 I CA -1.502 59.815 61.300 0.028 0.000 0.996 2 I CB 2.278 40.279 38.000 0.002 0.000 1.261 2 I HN 0.446 nan 8.210 nan 0.000 0.442 3 V N 3.371 123.290 119.914 0.008 0.000 2.932 3 V HA 0.681 4.801 4.120 0.000 0.000 0.307 3 V C -1.043 175.039 176.094 -0.020 0.000 1.147 3 V CA -0.672 61.630 62.300 0.003 0.000 0.951 3 V CB 2.387 34.226 31.823 0.026 0.000 1.031 3 V HN 0.677 nan 8.190 nan 0.000 0.426 4 V N 3.123 123.023 119.914 -0.024 0.000 2.888 4 V HA 0.991 5.111 4.120 0.000 0.000 0.309 4 V C -0.703 175.384 176.094 -0.013 0.000 1.114 4 V CA 0.119 62.397 62.300 -0.036 0.000 0.940 4 V CB 2.065 33.847 31.823 -0.068 0.000 1.021 4 V HN 1.399 nan 8.190 nan 0.000 0.426 5 A N 7.292 130.112 122.820 -0.000 0.000 2.414 5 A HA 0.994 5.314 4.320 0.000 0.000 0.306 5 A C -0.904 176.697 177.584 0.028 0.000 1.054 5 A CA -0.735 51.307 52.037 0.008 0.000 0.724 5 A CB 1.958 20.961 19.000 0.005 0.000 1.267 5 A HN 0.916 nan 8.150 nan 0.000 0.418 6 M N 1.185 120.812 119.600 0.046 0.000 2.593 6 M HA 0.473 4.953 4.480 0.000 0.000 0.290 6 M C -0.265 176.095 176.300 0.101 0.000 1.244 6 M CA -0.555 54.801 55.300 0.092 0.000 0.857 6 M CB 2.834 35.543 32.600 0.181 0.000 1.738 6 M HN 0.866 nan 8.290 nan 0.000 0.461 7 T N -1.061 113.576 114.554 0.138 0.000 2.888 7 T HA 0.896 5.246 4.350 0.000 0.000 0.284 7 T C -0.098 174.721 174.700 0.200 0.000 1.017 7 T CA -0.515 61.662 62.100 0.129 0.000 1.022 7 T CB 2.033 70.948 68.868 0.078 0.000 1.013 7 T HN 0.843 nan 8.240 nan 0.000 0.465 8 G N 0.746 109.622 108.800 0.126 0.000 3.183 8 G HA2 0.557 4.517 3.960 0.000 0.000 0.247 8 G HA3 0.557 4.517 3.960 0.000 0.000 0.247 8 G C -1.183 173.757 174.900 0.067 0.000 1.211 8 G CA -1.013 44.145 45.100 0.095 0.000 0.835 8 G HN 0.746 nan 8.290 nan 0.000 0.604 9 K N 1.537 121.963 120.400 0.043 0.000 2.250 9 K HA 0.349 4.669 4.320 0.000 0.000 0.285 9 K C -0.460 176.162 176.600 0.036 0.000 1.097 9 K CA -0.016 56.291 56.287 0.034 0.000 0.913 9 K CB -0.143 32.368 32.500 0.019 0.000 1.179 9 K HN 0.405 nan 8.250 nan 0.000 0.462 10 D N 1.593 122.019 120.400 0.042 0.000 2.837 10 D HA -0.208 4.432 4.640 0.000 0.000 0.230 10 D C -0.400 175.927 176.300 0.045 0.000 1.152 10 D CA 1.379 55.405 54.000 0.042 0.000 0.736 10 D CB -1.934 38.885 40.800 0.032 0.000 1.084 10 D HN 0.641 nan 8.370 nan 0.000 0.429 11 C N -3.081 116.251 119.300 0.052 0.000 3.321 11 C HA 0.879 5.339 4.460 0.000 0.000 0.329 11 C C -0.194 174.832 174.990 0.059 0.000 1.394 11 C CA -0.442 58.606 59.018 0.050 0.000 1.291 11 C CB 2.153 29.916 27.740 0.038 0.000 1.606 11 C HN 0.323 nan 8.230 nan 0.000 0.463 12 V N -2.117 117.824 119.914 0.044 0.000 3.182 12 V HA 1.068 5.188 4.120 0.000 0.000 0.308 12 V C -0.275 175.827 176.094 0.013 0.000 1.240 12 V CA -0.144 62.181 62.300 0.042 0.000 1.063 12 V CB 1.098 32.949 31.823 0.046 0.000 1.076 12 V HN 2.527 nan 8.190 nan 0.000 0.446 13 A N 1.297 124.126 122.820 0.014 0.000 2.547 13 A HA 0.931 5.251 4.320 0.000 0.000 0.297 13 A C -1.395 176.184 177.584 -0.009 0.000 1.056 13 A CA -0.428 51.613 52.037 0.006 0.000 0.688 13 A CB 1.726 20.758 19.000 0.055 0.000 1.282 13 A HN 1.765 nan 8.150 nan 0.000 0.400 14 I N 1.019 121.573 120.570 -0.026 0.000 2.607 14 I HA 0.774 4.944 4.170 0.000 0.000 0.290 14 I C -0.395 175.740 176.117 0.031 0.000 1.129 14 I CA -0.349 60.935 61.300 -0.028 0.000 1.042 14 I CB 1.853 39.798 38.000 -0.093 0.000 1.242 14 I HN 1.111 nan 8.210 nan 0.000 0.421 15 A N 5.819 128.651 122.820 0.021 0.000 2.527 15 A HA 0.949 5.269 4.320 0.000 0.000 0.293 15 A C -1.110 176.478 177.584 0.007 0.000 1.117 15 A CA -0.349 51.708 52.037 0.033 0.000 0.723 15 A CB 1.404 20.403 19.000 -0.002 0.000 1.313 15 A HN 1.176 nan 8.150 nan 0.000 0.411 16 C N 0.259 119.561 119.300 0.003 0.000 3.321 16 C HA 0.846 5.306 4.460 0.000 0.000 0.329 16 C C -0.935 174.062 174.990 0.011 0.000 1.394 16 C CA -0.390 58.629 59.018 0.003 0.000 1.291 16 C CB 1.231 28.966 27.740 -0.009 0.000 1.606 16 C HN 1.066 nan 8.230 nan 0.000 0.463 17 D N 0.595 121.019 120.400 0.040 0.000 2.466 17 D HA 0.400 5.040 4.640 0.000 0.000 0.262 17 D C 0.236 176.605 176.300 0.114 0.000 1.177 17 D CA -0.650 53.393 54.000 0.072 0.000 1.035 17 D CB 0.977 41.825 40.800 0.080 0.000 1.105 17 D HN 0.732 nan 8.370 nan 0.000 0.551 18 L N -1.313 120.012 121.223 0.170 0.000 2.906 18 L HA 0.249 4.589 4.340 0.000 0.000 0.255 18 L C 1.192 178.254 176.870 0.320 0.000 1.166 18 L CA -0.492 54.486 54.840 0.231 0.000 0.977 18 L CB 0.130 42.321 42.059 0.219 0.000 1.313 18 L HN 0.206 nan 8.230 nan 0.000 0.549 19 R N 1.911 122.578 120.500 0.279 0.000 2.490 19 R HA 0.399 4.739 4.340 0.000 0.000 0.280 19 R C -1.050 175.337 176.300 0.146 0.000 1.077 19 R CA -0.151 56.096 56.100 0.245 0.000 1.065 19 R CB 0.957 31.297 30.300 0.067 0.000 1.003 19 R HN -0.022 nan 8.270 nan 0.000 0.470 20 L N 3.876 125.141 121.223 0.070 0.000 2.439 20 L HA 0.642 4.982 4.340 0.000 0.000 0.270 20 L C -1.086 175.709 176.870 -0.125 0.000 0.972 20 L CA -0.107 54.657 54.840 -0.126 0.000 0.836 20 L CB 1.565 43.462 42.059 -0.270 0.000 1.255 20 L HN 0.909 nan 8.230 nan 0.000 0.404 21 G N 1.581 110.281 108.800 -0.167 0.000 2.798 21 G HA2 0.494 4.454 3.960 0.000 0.000 0.286 21 G HA3 0.494 4.454 3.960 0.000 0.000 0.286 21 G C -1.563 173.259 174.900 -0.130 0.000 1.389 21 G CA -0.454 44.541 45.100 -0.175 0.000 0.894 21 G HN 0.464 nan 8.290 nan 0.000 0.488 22 S N 0.227 115.862 115.700 -0.109 0.000 2.542 22 S HA 0.455 4.925 4.470 0.000 0.000 0.245 22 S C 0.451 175.004 174.600 -0.078 0.000 1.325 22 S CA -0.221 57.931 58.200 -0.080 0.000 1.176 22 S CB -0.462 62.704 63.200 -0.056 0.000 1.045 22 S HN 0.722 nan 8.310 nan 0.000 0.481 23 Q N 1.415 121.167 119.800 -0.080 0.000 1.748 23 Q HA -0.236 4.104 4.340 0.000 0.000 0.350 23 Q C 1.389 177.335 176.000 -0.090 0.000 0.773 23 Q CA 2.017 57.776 55.803 -0.073 0.000 0.909 23 Q CB -2.356 26.349 28.738 -0.056 0.000 3.006 23 Q HN 0.949 nan 8.270 nan 0.000 0.690 24 S N 0.628 116.280 115.700 -0.079 0.000 2.496 24 S HA 0.144 4.614 4.470 0.000 0.000 0.224 24 S C 0.936 175.468 174.600 -0.113 0.000 0.996 24 S CA 0.574 58.720 58.200 -0.091 0.000 0.927 24 S CB 0.036 63.199 63.200 -0.061 0.000 0.774 24 S HN 0.322 nan 8.310 nan 0.000 0.524 25 L N 3.353 124.518 121.223 -0.098 0.000 2.315 25 L HA 0.593 4.933 4.340 0.000 0.000 0.283 25 L C 0.563 177.334 176.870 -0.165 0.000 1.089 25 L CA -0.169 54.616 54.840 -0.091 0.000 0.833 25 L CB 0.123 42.158 42.059 -0.040 0.000 1.170 25 L HN 0.219 nan 8.230 nan 0.000 0.442 26 G N 4.144 112.787 108.800 -0.262 0.000 2.378 26 G HA2 0.413 4.373 3.960 0.000 0.000 0.255 26 G HA3 0.413 4.373 3.960 0.000 0.000 0.255 26 G C 0.423 175.302 174.900 -0.034 0.000 1.270 26 G CA -0.290 44.456 45.100 -0.589 0.000 0.876 26 G HN 0.611 nan 8.290 nan 0.000 0.521 27 V N 1.538 121.487 119.914 0.058 0.000 3.013 27 V HA 0.257 4.377 4.120 0.000 0.000 0.238 27 V C 1.163 177.444 176.094 0.312 0.000 1.161 27 V CA 1.267 63.673 62.300 0.176 0.000 1.170 27 V CB 0.732 32.583 31.823 0.047 0.000 0.917 27 V HN 0.698 nan 8.190 nan 0.000 0.478 28 S N 0.893 116.818 115.700 0.375 0.000 2.546 28 S HA 0.374 4.844 4.470 0.000 0.000 0.274 28 S C -0.280 174.625 174.600 0.509 0.000 1.121 28 S CA -0.522 57.893 58.200 0.357 0.000 0.887 28 S CB 1.446 64.796 63.200 0.250 0.000 1.094 28 S HN 0.575 nan 8.310 nan 0.000 0.474 29 N N 2.300 121.191 118.700 0.318 0.000 2.282 29 N HA 0.237 4.977 4.740 0.000 0.000 0.240 29 N C -0.263 175.371 175.510 0.208 0.000 1.182 29 N CA -0.477 52.739 53.050 0.276 0.000 0.874 29 N CB 0.385 38.773 38.487 -0.165 0.000 1.126 29 N HN 0.423 nan 8.380 nan 0.000 0.516 30 K N 0.508 121.055 120.400 0.245 0.000 2.706 30 K HA 0.152 4.472 4.320 0.000 0.000 0.203 30 K C -1.171 175.590 176.600 0.268 0.000 1.102 30 K CA -0.416 56.002 56.287 0.218 0.000 1.058 30 K CB 0.387 32.980 32.500 0.156 0.000 0.779 30 K HN 0.027 nan 8.250 nan 0.000 0.483 31 F N 3.429 123.471 119.950 0.153 0.000 2.406 31 F HA 0.156 4.683 4.527 0.000 0.000 0.358 31 F C 0.129 175.996 175.800 0.113 0.000 1.161 31 F CA -0.584 57.501 58.000 0.142 0.000 1.185 31 F CB 0.217 39.302 39.000 0.142 0.000 1.421 31 F HN -0.032 nan 8.300 nan 0.000 0.576 32 E N 5.138 125.215 120.200 -0.206 0.000 2.354 32 E HA 0.110 4.460 4.350 0.000 0.000 0.269 32 E C 0.141 176.450 176.600 -0.484 0.000 1.036 32 E CA -0.299 55.969 56.400 -0.221 0.000 0.876 32 E CB 1.108 30.726 29.700 -0.136 0.000 1.009 32 E HN 0.616 nan 8.360 nan 0.000 0.416 33 K N 1.539 121.703 120.400 -0.393 0.000 2.387 33 K HA 0.296 4.616 4.320 0.000 0.000 0.203 33 K C 0.029 176.161 176.600 -0.781 0.000 1.030 33 K CA 0.012 56.022 56.287 -0.462 0.000 1.099 33 K CB 0.494 32.953 32.500 -0.068 0.000 0.863 33 K HN 0.381 nan 8.250 nan 0.000 0.529 34 I N 1.490 121.568 120.570 -0.820 0.000 2.378 34 I HA 0.354 4.524 4.170 0.000 0.000 0.291 34 I C -0.796 174.832 176.117 -0.816 0.000 0.992 34 I CA -0.905 60.010 61.300 -0.641 0.000 1.154 34 I CB 0.914 38.704 38.000 -0.349 0.000 1.315 34 I HN -0.170 nan 8.210 nan 0.000 0.448 35 F N 3.565 123.451 119.950 -0.107 0.000 2.611 35 F HA 0.587 5.114 4.527 0.000 0.000 0.324 35 F C -0.112 175.367 175.800 -0.534 0.000 1.061 35 F CA -0.855 56.986 58.000 -0.266 0.000 0.954 35 F CB 1.500 40.341 39.000 -0.265 0.000 1.301 35 F HN 0.479 nan 8.300 nan 0.000 0.482 36 H N -1.791 116.824 119.070 -0.757 0.000 2.894 36 H HA 0.637 5.193 4.556 0.000 0.000 0.367 36 H C -2.364 172.278 175.328 -1.144 0.000 1.144 36 H CA -1.170 54.173 56.048 -1.174 0.000 1.180 36 H CB 1.197 29.987 29.762 -1.621 0.000 1.758 36 H HN 0.485 nan 8.280 nan 0.000 0.541 37 Y N 3.084 123.080 120.300 -0.506 0.000 2.575 37 Y HA 0.518 5.068 4.550 0.000 0.000 0.326 37 Y C 1.242 176.930 175.900 -0.353 0.000 0.979 37 Y CA 0.062 57.909 58.100 -0.422 0.000 1.286 37 Y CB 1.228 39.391 38.460 -0.496 0.000 1.093 37 Y HN 1.332 nan 8.280 nan 0.000 0.501 38 G N 2.045 110.770 108.800 -0.125 0.000 2.543 38 G HA2 -0.354 3.606 3.960 0.000 0.000 0.286 38 G HA3 -0.354 3.606 3.960 0.000 0.000 0.286 38 G C 0.670 175.567 174.900 -0.004 0.000 1.153 38 G CA 0.462 45.561 45.100 -0.002 0.000 0.968 38 G HN 0.877 nan 8.290 nan 0.000 0.544 39 H N 0.340 119.367 119.070 -0.072 0.000 2.520 39 H HA 0.546 5.102 4.556 0.000 0.000 0.284 39 H C 0.300 175.613 175.328 -0.024 0.000 1.037 39 H CA 0.601 56.638 56.048 -0.019 0.000 1.168 39 H CB -0.318 29.481 29.762 0.062 0.000 1.497 39 H HN 0.481 nan 8.280 nan 0.000 0.547 40 V N 2.163 121.783 119.914 -0.490 0.000 2.398 40 V HA 0.241 4.361 4.120 0.000 0.000 0.286 40 V C -0.596 175.230 176.094 -0.447 0.000 1.026 40 V CA -0.558 61.524 62.300 -0.365 0.000 0.868 40 V CB 0.860 32.382 31.823 -0.501 0.000 0.982 40 V HN 0.063 nan 8.190 nan 0.000 0.443 41 F N 5.039 124.903 119.950 -0.143 0.000 2.422 41 F HA 0.733 5.260 4.527 0.000 0.000 0.333 41 F C -0.156 175.615 175.800 -0.048 0.000 1.095 41 F CA -0.806 57.098 58.000 -0.161 0.000 1.038 41 F CB 1.751 40.611 39.000 -0.233 0.000 1.156 41 F HN 0.316 nan 8.300 nan 0.000 0.483 42 L N 2.290 123.580 121.223 0.111 0.000 2.406 42 L HA 0.845 5.185 4.340 0.000 0.000 0.272 42 L C -0.547 176.430 176.870 0.178 0.000 0.980 42 L CA -0.115 54.871 54.840 0.245 0.000 0.831 42 L CB 1.704 44.025 42.059 0.438 0.000 1.253 42 L HN 0.610 nan 8.230 nan 0.000 0.406 43 G N 5.381 114.266 108.800 0.143 0.000 2.400 43 G HA2 0.729 4.689 3.960 0.000 0.000 0.333 43 G HA3 0.729 4.689 3.960 0.000 0.000 0.333 43 G C -1.172 173.824 174.900 0.159 0.000 1.143 43 G CA -0.513 44.618 45.100 0.052 0.000 0.914 43 G HN 0.606 nan 8.290 nan 0.000 0.480 44 I N 1.196 121.871 120.570 0.174 0.000 2.534 44 I HA 0.367 4.537 4.170 0.000 0.000 0.288 44 I C 0.181 176.422 176.117 0.206 0.000 1.077 44 I CA -0.807 60.632 61.300 0.231 0.000 1.051 44 I CB 2.651 40.847 38.000 0.327 0.000 1.234 44 I HN 0.620 nan 8.210 nan 0.000 0.425 45 T N 1.469 116.128 114.554 0.176 0.000 2.948 45 T HA 0.973 5.323 4.350 0.000 0.000 0.285 45 T C 0.202 175.006 174.700 0.174 0.000 1.019 45 T CA -0.117 62.082 62.100 0.165 0.000 1.013 45 T CB 2.180 71.119 68.868 0.119 0.000 1.117 45 T HN 1.231 nan 8.240 nan 0.000 0.533 46 G N 0.247 109.143 108.800 0.160 0.000 2.297 46 G HA2 0.205 4.165 3.960 0.000 0.000 0.209 46 G HA3 0.205 4.165 3.960 0.000 0.000 0.209 46 G C -1.203 173.784 174.900 0.146 0.000 1.267 46 G CA -0.545 44.651 45.100 0.161 0.000 1.127 46 G HN 1.136 nan 8.290 nan 0.000 0.498 47 L N 1.824 123.149 121.223 0.170 0.000 2.477 47 L HA 0.614 4.954 4.340 0.000 0.000 0.272 47 L C 2.023 178.974 176.870 0.135 0.000 1.157 47 L CA 1.403 56.323 54.840 0.132 0.000 0.889 47 L CB 0.731 42.905 42.059 0.191 0.000 1.158 47 L HN 1.648 nan 8.230 nan 0.000 0.473 48 A N 3.335 126.196 122.820 0.068 0.000 1.978 48 A HA -0.205 4.115 4.320 0.000 0.000 0.220 48 A C 2.110 179.781 177.584 0.144 0.000 1.170 48 A CA 2.131 54.217 52.037 0.083 0.000 0.636 48 A CB -0.868 18.011 19.000 -0.202 0.000 0.810 48 A HN 0.891 nan 8.150 nan 0.000 0.448 49 T N -0.987 113.625 114.554 0.097 0.000 2.867 49 T HA -0.130 4.220 4.350 0.000 0.000 0.268 49 T C 1.440 176.195 174.700 0.092 0.000 1.057 49 T CA 1.849 64.007 62.100 0.097 0.000 1.136 49 T CB -0.487 68.429 68.868 0.081 0.000 0.874 49 T HN 0.460 nan 8.240 nan 0.000 0.466 50 D N 0.384 120.853 120.400 0.115 0.000 2.162 50 D HA 0.024 4.664 4.640 0.000 0.000 0.203 50 D C 2.282 178.569 176.300 -0.021 0.000 0.967 50 D CA 0.590 54.622 54.000 0.053 0.000 0.840 50 D CB -0.474 40.428 40.800 0.170 0.000 0.972 50 D HN 0.288 nan 8.370 nan 0.000 0.482 51 V N 1.117 121.098 119.914 0.111 0.000 2.287 51 V HA -0.261 3.859 4.120 0.000 0.000 0.248 51 V C 2.432 178.564 176.094 0.064 0.000 1.053 51 V CA 2.082 64.486 62.300 0.172 0.000 1.027 51 V CB -0.792 31.256 31.823 0.375 0.000 0.646 51 V HN 0.248 nan 8.190 nan 0.000 0.447 52 T N -0.883 113.730 114.554 0.098 0.000 2.746 52 T HA -0.192 4.158 4.350 0.000 0.000 0.267 52 T C 1.935 176.558 174.700 -0.127 0.000 1.039 52 T CA 2.006 64.101 62.100 -0.008 0.000 1.142 52 T CB -0.427 68.504 68.868 0.104 0.000 0.866 52 T HN 0.529 nan 8.240 nan 0.000 0.444 53 T N 2.387 116.866 114.554 -0.125 0.000 2.746 53 T HA 0.051 4.401 4.350 0.000 0.000 0.267 53 T C 1.951 176.431 174.700 -0.366 0.000 1.039 53 T CA 0.839 62.814 62.100 -0.208 0.000 1.142 53 T CB -0.397 68.361 68.868 -0.183 0.000 0.866 53 T HN 0.247 nan 8.240 nan 0.000 0.444 54 L N 1.161 122.118 121.223 -0.444 0.000 2.093 54 L HA -0.070 4.270 4.340 0.000 0.000 0.208 54 L C 2.641 179.273 176.870 -0.397 0.000 1.085 54 L CA 1.100 55.593 54.840 -0.578 0.000 0.755 54 L CB -0.587 41.205 42.059 -0.445 0.000 0.904 54 L HN 0.288 nan 8.230 nan 0.000 0.435 55 N N 0.657 119.184 118.700 -0.288 0.000 2.084 55 N HA -0.232 4.508 4.740 0.000 0.000 0.190 55 N C 1.688 177.098 175.510 -0.167 0.000 1.030 55 N CA 1.693 54.571 53.050 -0.288 0.000 0.849 55 N CB 0.021 37.920 38.487 -0.980 0.000 1.012 55 N HN 0.301 nan 8.380 nan 0.000 0.423 56 E N -0.285 119.782 120.200 -0.221 0.000 2.110 56 E HA -0.204 4.146 4.350 0.000 0.000 0.193 56 E C 1.991 178.508 176.600 -0.139 0.000 0.988 56 E CA 1.165 57.485 56.400 -0.133 0.000 0.804 56 E CB -0.207 29.422 29.700 -0.118 0.000 0.745 56 E HN 0.518 nan 8.360 nan 0.000 0.458 57 M N 0.135 119.547 119.600 -0.314 0.000 2.132 57 M HA -0.139 4.341 4.480 0.000 0.000 0.263 57 M C 1.429 177.521 176.300 -0.347 0.000 1.065 57 M CA 1.529 56.572 55.300 -0.427 0.000 1.122 57 M CB 0.028 32.228 32.600 -0.666 0.000 1.365 57 M HN 0.016 nan 8.290 nan 0.000 0.411 58 F N 0.349 120.176 119.950 -0.205 0.000 2.234 58 F HA -0.017 4.510 4.527 0.000 0.000 0.299 58 F C 2.651 178.165 175.800 -0.477 0.000 1.087 58 F CA 1.206 59.003 58.000 -0.338 0.000 1.340 58 F CB -0.987 37.774 39.000 -0.399 0.000 1.031 58 F HN 0.224 nan 8.300 nan 0.000 0.500 59 R N -0.898 119.542 120.500 -0.100 0.000 2.075 59 R HA -0.230 4.110 4.340 0.000 0.000 0.232 59 R C 2.307 178.649 176.300 0.069 0.000 1.126 59 R CA 1.442 57.563 56.100 0.035 0.000 0.963 59 R CB -0.768 29.613 30.300 0.135 0.000 0.858 59 R HN 0.276 nan 8.270 nan 0.000 0.435 60 Y N 1.566 121.826 120.300 -0.066 0.000 2.070 60 Y HA -0.224 4.326 4.550 0.000 0.000 0.280 60 Y C 1.800 177.686 175.900 -0.023 0.000 1.148 60 Y CA 1.973 60.046 58.100 -0.046 0.000 1.125 60 Y CB -0.084 38.335 38.460 -0.068 0.000 0.975 60 Y HN -0.026 nan 8.280 nan 0.000 0.492 61 K N -0.901 119.700 120.400 0.335 0.000 2.097 61 K HA -0.123 4.197 4.320 0.000 0.000 0.205 61 K C 1.988 178.686 176.600 0.164 0.000 1.050 61 K CA 1.844 58.285 56.287 0.256 0.000 0.938 61 K CB -0.396 32.217 32.500 0.188 0.000 0.718 61 K HN 0.541 nan 8.250 nan 0.000 0.442 62 T N -0.824 113.766 114.554 0.061 0.000 2.985 62 T HA -0.010 4.340 4.350 0.000 0.000 0.266 62 T C 1.634 176.381 174.700 0.078 0.000 1.076 62 T CA 0.736 62.841 62.100 0.008 0.000 1.135 62 T CB -0.086 68.681 68.868 -0.168 0.000 0.890 62 T HN 0.007 nan 8.240 nan 0.000 0.480 63 N N 1.572 120.304 118.700 0.053 0.000 2.106 63 N HA 0.131 4.871 4.740 0.000 0.000 0.188 63 N C 1.869 177.401 175.510 0.036 0.000 1.029 63 N CA 0.898 53.965 53.050 0.029 0.000 0.848 63 N CB -0.498 37.972 38.487 -0.028 0.000 1.007 63 N HN 0.370 nan 8.380 nan 0.000 0.423 64 L N -0.423 120.820 121.223 0.032 0.000 2.083 64 L HA -0.183 4.157 4.340 0.000 0.000 0.209 64 L C 2.247 179.174 176.870 0.095 0.000 1.083 64 L CA 1.026 55.886 54.840 0.032 0.000 0.752 64 L CB -0.508 41.572 42.059 0.035 0.000 0.899 64 L HN 0.174 nan 8.230 nan 0.000 0.433 65 Y N 1.174 121.485 120.300 0.018 0.000 2.097 65 Y HA -0.344 4.206 4.550 0.000 0.000 0.282 65 Y C 2.759 178.667 175.900 0.013 0.000 1.152 65 Y CA 1.992 60.106 58.100 0.023 0.000 1.136 65 Y CB -0.139 38.343 38.460 0.037 0.000 0.975 65 Y HN -0.011 nan 8.280 nan 0.000 0.498 66 K N 0.001 120.561 120.400 0.268 0.000 2.103 66 K HA -0.197 4.123 4.320 0.000 0.000 0.207 66 K C 2.012 178.633 176.600 0.035 0.000 1.048 66 K CA 1.758 58.139 56.287 0.157 0.000 0.930 66 K CB -0.336 32.243 32.500 0.132 0.000 0.716 66 K HN 0.430 nan 8.250 nan 0.000 0.444 67 L N 0.591 121.823 121.223 0.016 0.000 2.027 67 L HA -0.190 4.150 4.340 0.000 0.000 0.206 67 L C 2.359 179.203 176.870 -0.044 0.000 1.074 67 L CA 1.491 56.322 54.840 -0.015 0.000 0.745 67 L CB -0.240 41.808 42.059 -0.019 0.000 0.898 67 L HN 0.114 nan 8.230 nan 0.000 0.433 68 K N -0.388 119.969 120.400 -0.071 0.000 2.062 68 K HA -0.097 4.223 4.320 0.000 0.000 0.205 68 K C 1.894 178.408 176.600 -0.143 0.000 1.051 68 K CA 1.025 57.252 56.287 -0.100 0.000 0.941 68 K CB -0.009 32.425 32.500 -0.110 0.000 0.719 68 K HN 0.293 nan 8.250 nan 0.000 0.440 69 E N 0.710 120.770 120.200 -0.234 0.000 2.385 69 E HA -0.068 4.282 4.350 0.000 0.000 0.194 69 E C -0.253 176.275 176.600 -0.120 0.000 1.013 69 E CA 0.250 56.496 56.400 -0.257 0.000 0.866 69 E CB 0.285 29.649 29.700 -0.560 0.000 0.832 69 E HN 0.261 nan 8.360 nan 0.000 0.500 70 E N 0.387 120.545 120.200 -0.069 0.000 2.637 70 E HA -0.241 4.109 4.350 0.000 0.000 0.265 70 E C -0.015 176.592 176.600 0.011 0.000 1.073 70 E CA 0.715 57.103 56.400 -0.020 0.000 0.778 70 E CB -1.409 28.277 29.700 -0.023 0.000 1.362 70 E HN 0.361 nan 8.360 nan 0.000 0.413 71 R N -1.775 118.751 120.500 0.043 0.000 2.663 71 R HA 0.743 5.083 4.340 0.000 0.000 0.267 71 R C -1.118 175.300 176.300 0.196 0.000 1.038 71 R CA -0.415 55.743 56.100 0.098 0.000 0.886 71 R CB 1.093 31.446 30.300 0.089 0.000 1.249 71 R HN 0.041 nan 8.270 nan 0.000 0.463 72 A N 2.859 125.794 122.820 0.192 0.000 2.388 72 A HA 0.337 4.657 4.320 0.000 0.000 0.257 72 A C 0.246 177.954 177.584 0.207 0.000 1.095 72 A CA -0.712 51.448 52.037 0.205 0.000 0.791 72 A CB 0.228 19.350 19.000 0.203 0.000 1.029 72 A HN 0.747 nan 8.150 nan 0.000 0.489 73 I N 1.428 122.008 120.570 0.015 0.000 2.815 73 I HA 0.043 4.213 4.170 0.000 0.000 0.291 73 I C 0.236 176.259 176.117 -0.156 0.000 1.209 73 I CA 0.229 61.369 61.300 -0.267 0.000 1.431 73 I CB 0.459 38.045 38.000 -0.690 0.000 1.351 73 I HN 0.626 nan 8.210 nan 0.000 0.585 74 E N 7.718 127.863 120.200 -0.091 0.000 2.250 74 E HA 0.262 4.612 4.350 0.000 0.000 0.269 74 E C -1.912 174.598 176.600 -0.149 0.000 1.018 74 E CA -1.877 54.484 56.400 -0.066 0.000 0.873 74 E CB 0.723 30.428 29.700 0.009 0.000 1.134 74 E HN 0.399 nan 8.360 nan 0.000 0.403 75 P HA -0.158 nan 4.420 nan 0.000 0.216 75 P C 0.709 177.702 177.300 -0.511 0.000 1.153 75 P CA 1.444 64.393 63.100 -0.252 0.000 0.858 75 P CB 0.389 31.947 31.700 -0.238 0.000 0.789 76 E N -1.249 118.551 120.200 -0.667 0.000 2.077 76 E HA -0.121 4.229 4.350 0.000 0.000 0.193 76 E C 1.958 178.418 176.600 -0.233 0.000 0.989 76 E CA 1.674 57.721 56.400 -0.587 0.000 0.800 76 E CB -1.185 28.302 29.700 -0.356 0.000 0.746 76 E HN 0.241 nan 8.360 nan 0.000 0.452 77 T N 0.355 114.819 114.554 -0.149 0.000 2.812 77 T HA -0.090 4.260 4.350 0.000 0.000 0.264 77 T C 1.499 176.152 174.700 -0.079 0.000 1.042 77 T CA 0.845 62.900 62.100 -0.076 0.000 1.140 77 T CB -0.393 68.446 68.868 -0.048 0.000 0.870 77 T HN 0.124 nan 8.240 nan 0.000 0.445 78 F N 2.323 122.130 119.950 -0.238 0.000 2.134 78 F HA -0.134 4.393 4.527 -0.000 0.000 0.299 78 F C 2.420 178.122 175.800 -0.164 0.000 1.097 78 F CA 1.193 59.038 58.000 -0.258 0.000 1.264 78 F CB -0.989 37.849 39.000 -0.270 0.000 1.001 78 F HN 0.055 nan 8.300 nan 0.000 0.479 79 T N 0.491 115.000 114.554 -0.075 0.000 2.699 79 T HA -0.237 4.113 4.350 0.000 0.000 0.268 79 T C 1.883 176.612 174.700 0.049 0.000 1.036 79 T CA 1.708 63.873 62.100 0.107 0.000 1.147 79 T CB -0.249 68.757 68.868 0.230 0.000 0.862 79 T HN 0.293 nan 8.240 nan 0.000 0.446 80 Q N 0.288 120.071 119.800 -0.028 0.000 2.119 80 Q HA 0.034 4.374 4.340 0.000 0.000 0.201 80 Q C 2.419 178.365 176.000 -0.090 0.000 0.972 80 Q CA 0.827 56.618 55.803 -0.020 0.000 0.847 80 Q CB -0.680 28.048 28.738 -0.017 0.000 0.903 80 Q HN 0.415 nan 8.270 nan 0.000 0.433 81 L N 0.208 121.307 121.223 -0.206 0.000 2.093 81 L HA -0.115 4.225 4.340 0.000 0.000 0.208 81 L C 2.133 178.826 176.870 -0.294 0.000 1.085 81 L CA 1.218 55.921 54.840 -0.228 0.000 0.755 81 L CB -0.465 41.430 42.059 -0.273 0.000 0.904 81 L HN -0.079 nan 8.230 nan 0.000 0.435 82 V N -1.129 118.406 119.914 -0.632 0.000 2.295 82 V HA -0.268 3.852 4.120 0.000 0.000 0.246 82 V C 2.727 178.645 176.094 -0.294 0.000 1.049 82 V CA 1.838 63.733 62.300 -0.675 0.000 1.024 82 V CB -0.860 30.193 31.823 -1.283 0.000 0.648 82 V HN 0.631 nan 8.190 nan 0.000 0.447 83 S N 0.697 116.312 115.700 -0.141 0.000 2.359 83 S HA -0.228 4.242 4.470 0.000 0.000 0.224 83 S C 2.304 176.939 174.600 0.059 0.000 1.035 83 S CA 2.326 60.572 58.200 0.076 0.000 1.018 83 S CB -0.444 62.873 63.200 0.195 0.000 0.876 83 S HN 0.823 nan 8.310 nan 0.000 0.448 84 S N 0.419 116.132 115.700 0.023 0.000 2.402 84 S HA -0.010 4.460 4.470 0.000 0.000 0.229 84 S C 2.007 176.645 174.600 0.062 0.000 1.021 84 S CA 1.373 59.599 58.200 0.043 0.000 0.974 84 S CB -0.732 62.479 63.200 0.017 0.000 0.800 84 S HN 0.484 nan 8.310 nan 0.000 0.484 85 S N 2.097 117.826 115.700 0.048 0.000 2.383 85 S HA 0.177 4.647 4.470 0.000 0.000 0.227 85 S C 1.788 176.429 174.600 0.067 0.000 1.026 85 S CA 1.128 59.360 58.200 0.054 0.000 0.981 85 S CB -0.496 62.760 63.200 0.092 0.000 0.818 85 S HN 0.450 nan 8.310 nan 0.000 0.472 86 L N -0.584 120.685 121.223 0.076 0.000 2.044 86 L HA -0.038 4.302 4.340 0.000 0.000 0.205 86 L C 2.255 179.141 176.870 0.026 0.000 1.075 86 L CA 1.313 56.198 54.840 0.074 0.000 0.747 86 L CB -0.512 41.584 42.059 0.061 0.000 0.903 86 L HN 0.294 nan 8.230 nan 0.000 0.435 87 Y N 0.823 121.091 120.300 -0.054 0.000 2.497 87 Y HA -0.227 4.323 4.550 -0.000 0.000 0.292 87 Y C 2.531 178.358 175.900 -0.121 0.000 1.137 87 Y CA 1.242 59.284 58.100 -0.097 0.000 1.285 87 Y CB -0.027 38.391 38.460 -0.070 0.000 0.991 87 Y HN 0.227 nan 8.280 nan 0.000 0.556 88 E N -0.049 120.149 120.200 -0.004 0.000 2.204 88 E HA -0.163 4.187 4.350 0.000 0.000 0.195 88 E C 0.829 177.324 176.600 -0.175 0.000 0.990 88 E CA 0.580 56.948 56.400 -0.054 0.000 0.821 88 E CB 0.150 29.839 29.700 -0.019 0.000 0.750 88 E HN 0.196 nan 8.360 nan 0.000 0.477 89 R N 0.555 120.906 120.500 -0.248 0.000 3.039 89 R HA 0.107 4.447 4.340 0.000 0.000 0.336 89 R C 1.145 177.193 176.300 -0.420 0.000 1.258 89 R CA -0.134 55.768 56.100 -0.330 0.000 1.125 89 R CB 0.261 30.287 30.300 -0.456 0.000 1.427 89 R HN 0.031 nan 8.270 nan 0.000 0.588 90 R N 0.357 120.497 120.500 -0.600 0.000 2.119 90 R HA -0.119 4.221 4.340 0.000 0.000 0.246 90 R C 0.522 176.351 176.300 -0.786 0.000 1.146 90 R CA 1.860 57.416 56.100 -0.906 0.000 0.962 90 R CB -0.265 29.130 30.300 -1.509 0.000 0.863 90 R HN 0.108 nan 8.270 nan 0.000 0.442 91 F N -1.351 118.452 119.950 -0.244 0.000 2.639 91 F HA 0.447 4.974 4.527 -0.000 0.000 0.300 91 F C 0.740 176.449 175.800 -0.152 0.000 1.109 91 F CA 0.130 58.030 58.000 -0.166 0.000 1.335 91 F CB 1.103 40.028 39.000 -0.126 0.000 1.014 91 F HN 0.184 nan 8.300 nan 0.000 0.537 92 G N 1.385 110.118 108.800 -0.112 0.000 4.836 92 G HA2 0.167 4.127 3.960 0.000 0.000 0.222 92 G HA3 0.167 4.127 3.960 0.000 0.000 0.222 92 G C -2.778 171.905 174.900 -0.361 0.000 1.332 92 G CA -0.616 44.390 45.100 -0.156 0.000 0.606 92 G HN -0.126 nan 8.290 nan 0.000 0.357 93 P HA 0.161 nan 4.420 nan 0.000 0.271 93 P C -0.911 175.906 177.300 -0.805 0.000 1.233 93 P CA -0.074 62.674 63.100 -0.587 0.000 0.789 93 P CB 1.200 32.620 31.700 -0.468 0.000 0.951 94 Y N -0.177 119.848 120.300 -0.459 0.000 2.316 94 Y HA 0.225 4.775 4.550 -0.000 0.000 0.331 94 Y C 0.725 176.362 175.900 -0.437 0.000 1.083 94 Y CA -0.039 57.845 58.100 -0.361 0.000 1.206 94 Y CB 0.066 38.423 38.460 -0.172 0.000 1.195 94 Y HN 0.148 nan 8.280 nan 0.000 0.497 95 F N 3.876 123.928 119.950 0.170 0.000 2.605 95 F HA 0.390 4.917 4.527 0.000 0.000 0.352 95 F C 0.199 176.071 175.800 0.121 0.000 1.236 95 F CA -0.547 57.520 58.000 0.113 0.000 1.267 95 F CB -0.402 38.645 39.000 0.078 0.000 1.632 95 F HN 0.186 nan 8.300 nan 0.000 0.639 96 V N -1.184 118.850 119.914 0.199 0.000 3.182 96 V HA 1.025 5.145 4.120 0.000 0.000 0.308 96 V C -0.202 175.989 176.094 0.162 0.000 1.240 96 V CA -1.183 61.225 62.300 0.179 0.000 1.063 96 V CB 1.761 33.671 31.823 0.145 0.000 1.076 96 V HN 0.374 nan 8.190 nan 0.000 0.446 97 G N 1.039 109.937 108.800 0.164 0.000 3.405 97 G HA2 0.690 4.650 3.960 0.000 0.000 0.318 97 G HA3 0.690 4.650 3.960 0.000 0.000 0.318 97 G C -3.122 171.894 174.900 0.193 0.000 1.597 97 G CA -1.368 43.835 45.100 0.173 0.000 1.022 97 G HN 0.604 nan 8.290 nan 0.000 0.506 98 P HA 0.468 nan 4.420 nan 0.000 0.274 98 P C -0.409 177.130 177.300 0.399 0.000 1.237 98 P CA -0.418 62.817 63.100 0.226 0.000 0.793 98 P CB 1.907 33.584 31.700 -0.038 0.000 0.977 99 V N 2.169 122.284 119.914 0.334 0.000 2.711 99 V HA 0.263 4.383 4.120 0.000 0.000 0.304 99 V C -0.400 175.881 176.094 0.312 0.000 1.097 99 V CA -0.592 61.886 62.300 0.297 0.000 0.906 99 V CB 2.345 34.257 31.823 0.148 0.000 1.015 99 V HN 0.179 nan 8.190 nan 0.000 0.427 100 V N 3.496 123.625 119.914 0.358 0.000 2.513 100 V HA 0.938 5.058 4.120 0.000 0.000 0.299 100 V C 0.193 176.456 176.094 0.281 0.000 1.035 100 V CA -0.241 62.286 62.300 0.378 0.000 0.889 100 V CB 1.811 33.958 31.823 0.540 0.000 0.988 100 V HN 1.075 nan 8.190 nan 0.000 0.440 101 A N 3.216 126.196 122.820 0.267 0.000 2.455 101 A HA 1.015 5.335 4.320 0.000 0.000 0.300 101 A C -0.185 177.558 177.584 0.264 0.000 1.040 101 A CA 0.084 52.247 52.037 0.210 0.000 0.697 101 A CB 1.978 21.028 19.000 0.084 0.000 1.265 101 A HN 1.506 nan 8.150 nan 0.000 0.407 102 G N -0.007 108.957 108.800 0.272 0.000 2.356 102 G HA2 0.529 4.489 3.960 0.000 0.000 0.294 102 G HA3 0.529 4.489 3.960 0.000 0.000 0.294 102 G C -1.833 173.223 174.900 0.260 0.000 1.423 102 G CA -0.571 44.690 45.100 0.268 0.000 0.806 102 G HN 0.805 nan 8.290 nan 0.000 0.527 103 I N 1.384 122.113 120.570 0.265 0.000 2.436 103 I HA 0.273 4.443 4.170 0.000 0.000 0.289 103 I C -0.175 176.082 176.117 0.232 0.000 1.010 103 I CA -0.961 60.470 61.300 0.218 0.000 1.098 103 I CB 2.021 40.115 38.000 0.158 0.000 1.266 103 I HN 0.454 nan 8.210 nan 0.000 0.434 104 N N 3.778 122.576 118.700 0.163 0.000 2.440 104 N HA -0.055 4.685 4.740 0.000 0.000 0.265 104 N C 1.154 176.712 175.510 0.079 0.000 1.239 104 N CA 0.360 53.489 53.050 0.130 0.000 0.909 104 N CB 1.143 39.675 38.487 0.076 0.000 1.066 104 N HN 0.762 nan 8.380 nan 0.000 0.474 105 S N 3.184 118.907 115.700 0.038 0.000 2.474 105 S HA -0.093 4.377 4.470 0.000 0.000 0.235 105 S C 1.557 176.145 174.600 -0.020 0.000 0.997 105 S CA 0.784 58.941 58.200 -0.071 0.000 0.949 105 S CB 0.175 63.250 63.200 -0.209 0.000 0.766 105 S HN 0.674 nan 8.310 nan 0.000 0.517 106 K N 1.350 121.758 120.400 0.014 0.000 2.190 106 K HA 0.122 4.442 4.320 0.000 0.000 0.202 106 K C 2.247 178.860 176.600 0.020 0.000 1.045 106 K CA 1.010 57.306 56.287 0.016 0.000 0.976 106 K CB -0.032 32.482 32.500 0.024 0.000 0.849 106 K HN 0.474 nan 8.250 nan 0.000 0.468 107 S N -1.336 114.382 115.700 0.031 0.000 2.503 107 S HA 0.176 4.646 4.470 0.000 0.000 0.217 107 S C 1.463 176.087 174.600 0.040 0.000 0.999 107 S CA 0.402 58.623 58.200 0.035 0.000 0.914 107 S CB 0.537 63.761 63.200 0.041 0.000 0.782 107 S HN 0.483 nan 8.310 nan 0.000 0.520 108 G N 1.947 110.774 108.800 0.045 0.000 2.189 108 G HA2 -0.358 3.602 3.960 0.000 0.000 0.267 108 G HA3 -0.358 3.602 3.960 0.000 0.000 0.267 108 G C -0.006 174.935 174.900 0.069 0.000 0.975 108 G CA 0.579 45.709 45.100 0.051 0.000 0.644 108 G HN 0.877 nan 8.290 nan 0.000 0.537 109 K N 1.233 121.683 120.400 0.082 0.000 2.339 109 K HA 0.454 4.774 4.320 0.000 0.000 0.286 109 K C -2.318 174.367 176.600 0.141 0.000 1.050 109 K CA -1.553 54.794 56.287 0.101 0.000 0.956 109 K CB 0.762 33.324 32.500 0.102 0.000 0.990 109 K HN 0.048 nan 8.250 nan 0.000 0.475 110 P HA 0.047 nan 4.420 nan 0.000 0.268 110 P C -1.419 176.002 177.300 0.201 0.000 1.205 110 P CA 0.010 63.198 63.100 0.146 0.000 0.771 110 P CB 0.277 32.035 31.700 0.098 0.000 0.858 111 F N 4.623 124.604 119.950 0.052 0.000 2.581 111 F HA 0.652 5.179 4.527 0.000 0.000 0.311 111 F C -1.159 174.664 175.800 0.039 0.000 1.113 111 F CA -0.879 57.145 58.000 0.041 0.000 0.935 111 F CB 1.150 40.182 39.000 0.052 0.000 1.232 111 F HN 0.197 nan 8.300 nan 0.000 0.445 112 I N 2.532 122.719 120.570 -0.639 0.000 2.802 112 I HA 1.006 5.176 4.170 0.000 0.000 0.298 112 I C -1.628 174.102 176.117 -0.645 0.000 1.176 112 I CA -0.925 60.158 61.300 -0.361 0.000 1.025 112 I CB 1.966 39.853 38.000 -0.187 0.000 1.243 112 I HN 0.815 nan 8.210 nan 0.000 0.424 113 A N 2.763 125.415 122.820 -0.280 0.000 2.606 113 A HA 0.961 5.281 4.320 0.000 0.000 0.293 113 A C -0.748 176.666 177.584 -0.284 0.000 1.082 113 A CA -0.252 51.579 52.037 -0.343 0.000 0.685 113 A CB 1.585 20.428 19.000 -0.262 0.000 1.284 113 A HN 1.279 nan 8.150 nan 0.000 0.408 114 G N -0.576 107.952 108.800 -0.453 0.000 2.605 114 G HA2 0.793 4.753 3.960 0.000 0.000 0.296 114 G HA3 0.793 4.753 3.960 0.000 0.000 0.296 114 G C -1.460 173.121 174.900 -0.532 0.000 1.304 114 G CA -0.567 44.374 45.100 -0.264 0.000 0.941 114 G HN 0.579 nan 8.290 nan 0.000 0.475 115 F N -0.297 119.674 119.950 0.035 0.000 2.613 115 F HA 0.443 4.970 4.527 0.000 0.000 0.310 115 F C -0.226 175.607 175.800 0.055 0.000 1.085 115 F CA -1.104 56.920 58.000 0.040 0.000 0.945 115 F CB 2.162 41.187 39.000 0.040 0.000 1.298 115 F HN 0.599 nan 8.300 nan 0.000 0.455 116 D N 0.567 121.113 120.400 0.242 0.000 2.466 116 D HA 0.263 4.903 4.640 0.000 0.000 0.262 116 D C 1.207 177.606 176.300 0.165 0.000 1.177 116 D CA -0.692 53.411 54.000 0.172 0.000 1.035 116 D CB 0.414 41.288 40.800 0.123 0.000 1.105 116 D HN 0.660 nan 8.370 nan 0.000 0.551 117 L N -1.544 119.749 121.223 0.116 0.000 2.353 117 L HA 0.026 4.366 4.340 0.000 0.000 0.220 117 L C 1.379 178.263 176.870 0.023 0.000 1.133 117 L CA 1.141 56.021 54.840 0.068 0.000 0.798 117 L CB -0.799 41.277 42.059 0.029 0.000 0.922 117 L HN 0.548 nan 8.230 nan 0.000 0.445 118 I N -3.457 117.138 120.570 0.042 0.000 3.941 118 I HA 0.565 4.735 4.170 0.000 0.000 0.335 118 I C 1.195 177.407 176.117 0.158 0.000 1.402 118 I CA 0.238 61.550 61.300 0.020 0.000 1.112 118 I CB 0.212 38.180 38.000 -0.054 0.000 1.043 118 I HN 0.261 nan 8.210 nan 0.000 0.395 119 G N 1.078 109.987 108.800 0.181 0.000 2.195 119 G HA2 -0.285 3.675 3.960 0.000 0.000 0.224 119 G HA3 -0.285 3.675 3.960 0.000 0.000 0.224 119 G C 0.406 175.456 174.900 0.250 0.000 0.990 119 G CA -0.068 45.176 45.100 0.241 0.000 0.639 119 G HN 0.538 nan 8.290 nan 0.000 0.514 120 C N 2.068 121.475 119.300 0.178 0.000 2.633 120 C HA 0.526 4.986 4.460 0.000 0.000 0.415 120 C C 1.248 176.270 174.990 0.053 0.000 1.393 120 C CA -0.458 58.617 59.018 0.095 0.000 1.700 120 C CB -1.326 26.453 27.740 0.065 0.000 2.541 120 C HN 0.356 nan 8.230 nan 0.000 0.603 121 I N 5.639 126.188 120.570 -0.034 0.000 2.396 121 I HA 0.278 4.448 4.170 0.000 0.000 0.292 121 I C -0.110 175.883 176.117 -0.206 0.000 0.999 121 I CA 0.301 61.467 61.300 -0.223 0.000 1.310 121 I CB 1.053 38.950 38.000 -0.171 0.000 1.404 121 I HN 0.628 nan 8.210 nan 0.000 0.496 122 D N 6.197 126.417 120.400 -0.300 0.000 2.454 122 D HA 0.118 4.758 4.640 0.000 0.000 0.247 122 D C -0.579 175.556 176.300 -0.274 0.000 1.129 122 D CA -0.392 53.478 54.000 -0.216 0.000 0.877 122 D CB 0.910 41.613 40.800 -0.161 0.000 1.082 122 D HN 0.487 nan 8.370 nan 0.000 0.537 123 E N 2.841 122.902 120.200 -0.233 0.000 1.993 123 E HA 0.544 4.894 4.350 0.000 0.000 0.271 123 E C -1.013 175.426 176.600 -0.269 0.000 1.008 123 E CA -0.654 55.575 56.400 -0.286 0.000 0.814 123 E CB 0.612 30.204 29.700 -0.179 0.000 1.098 123 E HN 0.490 nan 8.360 nan 0.000 0.407 124 A N 3.795 126.425 122.820 -0.317 0.000 2.282 124 A HA 0.300 4.620 4.320 0.000 0.000 0.319 124 A C 0.565 177.971 177.584 -0.298 0.000 1.121 124 A CA -0.667 51.189 52.037 -0.301 0.000 0.836 124 A CB 0.912 19.695 19.000 -0.362 0.000 1.146 124 A HN 0.735 nan 8.150 nan 0.000 0.494 125 K N -0.395 119.858 120.400 -0.246 0.000 2.379 125 K HA 0.057 4.377 4.320 0.000 0.000 0.194 125 K C 0.072 176.563 176.600 -0.181 0.000 1.031 125 K CA 1.259 57.442 56.287 -0.173 0.000 1.037 125 K CB 0.201 32.645 32.500 -0.093 0.000 0.824 125 K HN 0.613 nan 8.250 nan 0.000 0.516 126 D N 0.652 120.837 120.400 -0.358 0.000 2.845 126 D HA 0.102 4.742 4.640 0.000 0.000 0.272 126 D C 0.390 176.328 176.300 -0.604 0.000 1.275 126 D CA 0.417 54.068 54.000 -0.582 0.000 1.029 126 D CB -0.209 40.148 40.800 -0.738 0.000 1.131 126 D HN 0.304 nan 8.370 nan 0.000 0.423 127 F N -1.679 118.015 119.950 -0.427 0.000 2.686 127 F HA 0.657 5.184 4.527 0.000 0.000 0.311 127 F C -1.493 174.185 175.800 -0.202 0.000 1.128 127 F CA -1.567 56.245 58.000 -0.315 0.000 0.946 127 F CB 1.456 40.249 39.000 -0.344 0.000 1.336 127 F HN -0.214 nan 8.300 nan 0.000 0.457 128 I N 2.980 123.573 120.570 0.038 0.000 2.582 128 I HA 0.634 4.804 4.170 0.000 0.000 0.292 128 I C -0.835 175.252 176.117 -0.049 0.000 1.066 128 I CA -0.855 60.423 61.300 -0.037 0.000 1.053 128 I CB 1.990 39.945 38.000 -0.075 0.000 1.241 128 I HN 0.781 nan 8.210 nan 0.000 0.421 129 V N 2.480 122.283 119.914 -0.185 0.000 2.914 129 V HA 0.955 5.075 4.120 0.000 0.000 0.314 129 V C -0.542 175.436 176.094 -0.193 0.000 1.084 129 V CA -0.470 61.668 62.300 -0.271 0.000 0.963 129 V CB 2.034 33.506 31.823 -0.584 0.000 1.025 129 V HN 0.828 nan 8.190 nan 0.000 0.432 130 S N 1.372 117.008 115.700 -0.107 0.000 2.547 130 S HA 0.943 5.413 4.470 0.000 0.000 0.270 130 S C -0.290 174.310 174.600 -0.001 0.000 1.150 130 S CA 0.718 58.905 58.200 -0.021 0.000 0.850 130 S CB 1.269 64.493 63.200 0.040 0.000 1.118 130 S HN 2.950 nan 8.310 nan 0.000 0.461 131 G N 1.322 110.142 108.800 0.032 0.000 2.343 131 G HA2 0.013 3.973 3.960 0.000 0.000 0.562 131 G HA3 0.013 3.973 3.960 0.000 0.000 0.562 131 G C 0.442 175.363 174.900 0.035 0.000 1.269 131 G CA 0.539 45.662 45.100 0.039 0.000 1.011 131 G HN 1.578 nan 8.290 nan 0.000 0.498 132 T N -1.905 112.667 114.554 0.029 0.000 3.072 132 T HA 0.429 4.779 4.350 0.000 0.000 0.266 132 T C 1.482 176.192 174.700 0.016 0.000 1.127 132 T CA 1.874 63.987 62.100 0.022 0.000 1.107 132 T CB 0.260 69.134 68.868 0.010 0.000 0.910 132 T HN 2.037 nan 8.240 nan 0.000 0.513 133 A N 1.372 124.197 122.820 0.008 0.000 2.749 133 A HA 0.594 4.914 4.320 0.000 0.000 0.299 133 A C 1.856 179.435 177.584 -0.009 0.000 1.105 133 A CA 0.044 52.083 52.037 0.003 0.000 0.987 133 A CB -0.138 18.858 19.000 -0.006 0.000 1.180 133 A HN 0.451 nan 8.150 nan 0.000 0.528 134 S N -0.088 115.613 115.700 0.001 0.000 2.383 134 S HA -0.163 4.307 4.470 0.000 0.000 0.227 134 S C 1.188 175.817 174.600 0.048 0.000 1.026 134 S CA 1.486 59.661 58.200 -0.041 0.000 0.981 134 S CB -0.302 62.893 63.200 -0.008 0.000 0.818 134 S HN 0.465 nan 8.310 nan 0.000 0.472 135 D N 1.987 122.470 120.400 0.138 0.000 2.097 135 D HA -0.085 4.555 4.640 0.000 0.000 0.195 135 D C 2.246 178.634 176.300 0.147 0.000 0.989 135 D CA 1.462 55.586 54.000 0.205 0.000 0.827 135 D CB -0.576 40.298 40.800 0.124 0.000 0.966 135 D HN 0.469 nan 8.370 nan 0.000 0.456 136 Q N 0.184 120.024 119.800 0.066 0.000 2.061 136 Q HA -0.059 4.281 4.340 0.000 0.000 0.204 136 Q C 2.445 178.448 176.000 0.005 0.000 0.984 136 Q CA 0.794 56.615 55.803 0.030 0.000 0.846 136 Q CB -0.334 28.409 28.738 0.007 0.000 0.902 136 Q HN 0.289 nan 8.270 nan 0.000 0.421 137 L N -0.962 120.237 121.223 -0.041 0.000 2.083 137 L HA -0.176 4.164 4.340 0.000 0.000 0.209 137 L C 1.987 178.787 176.870 -0.117 0.000 1.083 137 L CA 0.837 55.606 54.840 -0.119 0.000 0.752 137 L CB -0.326 41.620 42.059 -0.189 0.000 0.899 137 L HN 0.205 nan 8.230 nan 0.000 0.433 138 F N 0.291 120.221 119.950 -0.033 0.000 2.134 138 F HA -0.131 4.396 4.527 0.000 0.000 0.299 138 F C 2.436 178.203 175.800 -0.055 0.000 1.097 138 F CA 1.338 59.333 58.000 -0.008 0.000 1.264 138 F CB -1.249 37.785 39.000 0.056 0.000 1.001 138 F HN 0.015 nan 8.300 nan 0.000 0.479 139 G N -0.500 108.395 108.800 0.159 0.000 2.421 139 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 139 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 139 G C 1.690 176.588 174.900 -0.003 0.000 1.171 139 G CA 0.858 45.998 45.100 0.067 0.000 0.775 139 G HN 0.081 nan 8.290 nan 0.000 0.543 140 M N 0.443 120.017 119.600 -0.044 0.000 2.086 140 M HA -0.041 4.439 4.480 0.000 0.000 0.261 140 M C 2.794 179.000 176.300 -0.156 0.000 1.067 140 M CA 0.751 55.999 55.300 -0.087 0.000 1.116 140 M CB -1.578 30.965 32.600 -0.096 0.000 1.348 140 M HN 0.286 nan 8.290 nan 0.000 0.407 141 C N 0.018 119.138 119.300 -0.301 0.000 2.429 141 C HA -0.136 4.324 4.460 0.000 0.000 0.277 141 C C 2.676 177.363 174.990 -0.506 0.000 1.262 141 C CA 0.945 59.583 59.018 -0.634 0.000 1.733 141 C CB -1.000 25.898 27.740 -1.404 0.000 2.010 141 C HN 0.538 nan 8.230 nan 0.000 0.483 142 E N 0.982 121.041 120.200 -0.234 0.000 2.153 142 E HA -0.127 4.223 4.350 0.000 0.000 0.194 142 E C 2.250 178.884 176.600 0.057 0.000 0.988 142 E CA 1.363 57.795 56.400 0.053 0.000 0.811 142 E CB -0.090 29.692 29.700 0.137 0.000 0.746 142 E HN 0.555 nan 8.360 nan 0.000 0.466 143 S N -0.906 114.796 115.700 0.002 0.000 2.412 143 S HA 0.130 4.600 4.470 0.000 0.000 0.223 143 S C 1.754 176.357 174.600 0.006 0.000 1.048 143 S CA 0.278 58.485 58.200 0.012 0.000 0.954 143 S CB -0.024 63.174 63.200 -0.003 0.000 0.840 143 S HN 0.217 nan 8.310 nan 0.000 0.503 144 L N -0.019 121.191 121.223 -0.023 0.000 2.156 144 L HA 0.049 4.389 4.340 0.000 0.000 0.208 144 L C 0.821 177.694 176.870 0.005 0.000 1.095 144 L CA 0.653 55.479 54.840 -0.025 0.000 0.770 144 L CB -0.374 41.653 42.059 -0.053 0.000 0.914 144 L HN 0.324 nan 8.230 nan 0.000 0.439 145 Y N 2.593 122.843 120.300 -0.084 0.000 2.425 145 Y HA 0.110 4.660 4.550 0.000 0.000 0.331 145 Y C 0.464 176.388 175.900 0.041 0.000 1.157 145 Y CA -0.598 57.494 58.100 -0.013 0.000 1.372 145 Y CB 0.426 38.907 38.460 0.036 0.000 1.253 145 Y HN 0.153 nan 8.280 nan 0.000 0.536 146 E N 6.425 126.189 120.200 -0.725 0.000 2.343 146 E HA 0.479 4.829 4.350 0.000 0.000 0.278 146 E C -3.165 172.971 176.600 -0.774 0.000 0.910 146 E CA -2.585 53.538 56.400 -0.461 0.000 0.757 146 E CB 2.057 31.626 29.700 -0.218 0.000 1.218 146 E HN 0.283 nan 8.360 nan 0.000 0.435 147 P HA 0.087 nan 4.420 nan 0.000 0.270 147 P C -0.845 176.384 177.300 -0.119 0.000 1.223 147 P CA -0.006 63.005 63.100 -0.147 0.000 0.785 147 P CB 0.139 31.859 31.700 0.034 0.000 0.923 148 N N -1.384 117.297 118.700 -0.032 0.000 2.727 148 N HA -0.189 4.551 4.740 0.000 0.000 0.249 148 N C -0.734 174.755 175.510 -0.035 0.000 1.048 148 N CA -0.115 52.926 53.050 -0.014 0.000 0.714 148 N CB -1.588 36.897 38.487 -0.004 0.000 0.959 148 N HN 0.305 nan 8.380 nan 0.000 0.544 149 L N 0.277 121.467 121.223 -0.055 0.000 2.436 149 L HA 0.220 4.560 4.340 0.000 0.000 0.265 149 L C 1.190 178.058 176.870 -0.004 0.000 1.168 149 L CA -0.246 54.567 54.840 -0.045 0.000 0.815 149 L CB 0.475 42.492 42.059 -0.069 0.000 1.109 149 L HN 0.140 nan 8.230 nan 0.000 0.462 150 E N 2.186 122.387 120.200 0.001 0.000 2.349 150 E HA 0.124 4.474 4.350 0.000 0.000 0.262 150 E C -1.655 174.962 176.600 0.027 0.000 1.088 150 E CA -1.671 54.737 56.400 0.013 0.000 0.899 150 E CB 0.823 30.528 29.700 0.008 0.000 1.044 150 E HN 0.320 nan 8.360 nan 0.000 0.420 151 P HA -0.213 nan 4.420 nan 0.000 0.217 151 P C 0.697 178.034 177.300 0.061 0.000 1.158 151 P CA 1.584 64.706 63.100 0.038 0.000 0.887 151 P CB 0.326 32.033 31.700 0.012 0.000 0.792 152 E N -1.007 119.218 120.200 0.042 0.000 2.153 152 E HA -0.153 4.197 4.350 0.000 0.000 0.194 152 E C 1.667 178.337 176.600 0.118 0.000 0.988 152 E CA 1.185 57.622 56.400 0.061 0.000 0.811 152 E CB -0.661 29.053 29.700 0.025 0.000 0.746 152 E HN 0.348 nan 8.360 nan 0.000 0.466 153 D N -0.353 120.091 120.400 0.074 0.000 2.201 153 D HA -0.056 4.584 4.640 0.000 0.000 0.209 153 D C 1.920 178.251 176.300 0.051 0.000 0.961 153 D CA 0.268 54.300 54.000 0.053 0.000 0.861 153 D CB -0.189 40.618 40.800 0.010 0.000 0.997 153 D HN 0.077 nan 8.370 nan 0.000 0.486 154 L N 0.822 122.082 121.223 0.061 0.000 2.081 154 L HA -0.167 4.173 4.340 0.000 0.000 0.212 154 L C 2.092 179.005 176.870 0.072 0.000 1.080 154 L CA 1.315 56.191 54.840 0.060 0.000 0.754 154 L CB -0.766 41.342 42.059 0.081 0.000 0.893 154 L HN -0.077 nan 8.230 nan 0.000 0.433 155 F N 0.640 120.582 119.950 -0.013 0.000 2.065 155 F HA -0.242 4.285 4.527 0.000 0.000 0.298 155 F C 2.354 178.143 175.800 -0.019 0.000 1.112 155 F CA 2.149 60.137 58.000 -0.020 0.000 1.212 155 F CB -0.400 38.584 39.000 -0.027 0.000 0.975 155 F HN 0.204 nan 8.300 nan 0.000 0.476 156 E N -0.143 119.936 120.200 -0.203 0.000 2.051 156 E HA -0.160 4.190 4.350 0.000 0.000 0.192 156 E C 2.270 178.725 176.600 -0.241 0.000 0.991 156 E CA 1.868 58.097 56.400 -0.285 0.000 0.799 156 E CB -1.066 28.593 29.700 -0.067 0.000 0.748 156 E HN 0.415 nan 8.360 nan 0.000 0.449 157 T N 2.335 116.808 114.554 -0.135 0.000 2.622 157 T HA -0.131 4.219 4.350 0.000 0.000 0.266 157 T C 2.080 176.711 174.700 -0.115 0.000 1.047 157 T CA 1.133 63.174 62.100 -0.098 0.000 1.159 157 T CB -0.397 68.443 68.868 -0.047 0.000 0.863 157 T HN 0.139 nan 8.240 nan 0.000 0.422 158 I N 0.730 121.238 120.570 -0.104 0.000 2.264 158 I HA -0.214 3.957 4.170 0.000 0.000 0.248 158 I C 2.369 178.385 176.117 -0.168 0.000 1.111 158 I CA 1.128 62.368 61.300 -0.099 0.000 1.382 158 I CB -0.088 37.885 38.000 -0.045 0.000 1.060 158 I HN 0.172 nan 8.210 nan 0.000 0.418 159 S N 0.380 115.899 115.700 -0.302 0.000 2.368 159 S HA -0.208 4.262 4.470 0.000 0.000 0.225 159 S C 1.848 176.321 174.600 -0.211 0.000 1.030 159 S CA 1.149 59.147 58.200 -0.335 0.000 0.999 159 S CB -0.219 62.597 63.200 -0.638 0.000 0.844 159 S HN 0.510 nan 8.310 nan 0.000 0.459 160 Q N 0.758 120.443 119.800 -0.192 0.000 2.123 160 Q HA 0.112 4.452 4.340 0.000 0.000 0.199 160 Q C 2.499 178.438 176.000 -0.102 0.000 0.966 160 Q CA 1.180 56.907 55.803 -0.127 0.000 0.845 160 Q CB -0.632 28.041 28.738 -0.109 0.000 0.907 160 Q HN 0.560 nan 8.270 nan 0.000 0.439 161 A N 1.069 123.823 122.820 -0.111 0.000 1.858 161 A HA -0.181 4.139 4.320 0.000 0.000 0.216 161 A C 2.169 179.696 177.584 -0.095 0.000 1.190 161 A CA 1.422 53.394 52.037 -0.109 0.000 0.617 161 A CB -0.764 18.155 19.000 -0.133 0.000 0.827 161 A HN 0.325 nan 8.150 nan 0.000 0.443 162 L N -0.941 120.226 121.223 -0.094 0.000 1.976 162 L HA -0.133 4.207 4.340 0.000 0.000 0.209 162 L C 2.268 179.107 176.870 -0.052 0.000 1.071 162 L CA 1.774 56.571 54.840 -0.071 0.000 0.746 162 L CB -0.578 41.439 42.059 -0.069 0.000 0.890 162 L HN 0.273 nan 8.230 nan 0.000 0.432 163 L N 0.387 121.576 121.223 -0.058 0.000 1.990 163 L HA -0.284 4.056 4.340 0.000 0.000 0.213 163 L C 2.396 179.251 176.870 -0.026 0.000 1.072 163 L CA 1.889 56.708 54.840 -0.036 0.000 0.755 163 L CB -1.392 40.639 42.059 -0.047 0.000 0.889 163 L HN 0.468 nan 8.230 nan 0.000 0.432 164 N N -0.998 117.681 118.700 -0.036 0.000 2.331 164 N HA -0.056 4.684 4.740 0.000 0.000 0.180 164 N C 1.732 177.229 175.510 -0.023 0.000 1.019 164 N CA 1.141 54.175 53.050 -0.027 0.000 0.881 164 N CB -0.008 38.460 38.487 -0.032 0.000 0.972 164 N HN 0.384 nan 8.380 nan 0.000 0.435 165 A N 1.274 124.075 122.820 -0.031 0.000 1.897 165 A HA 0.116 4.436 4.320 0.000 0.000 0.215 165 A C 2.385 179.960 177.584 -0.015 0.000 1.181 165 A CA 1.503 53.524 52.037 -0.027 0.000 0.620 165 A CB -0.567 18.407 19.000 -0.043 0.000 0.821 165 A HN 0.278 nan 8.150 nan 0.000 0.443 166 A N -0.036 122.777 122.820 -0.012 0.000 1.969 166 A HA -0.138 4.182 4.320 0.000 0.000 0.218 166 A C 1.568 179.155 177.584 0.006 0.000 1.169 166 A CA 1.766 53.803 52.037 0.001 0.000 0.635 166 A CB -0.505 18.503 19.000 0.013 0.000 0.810 166 A HN 0.404 nan 8.150 nan 0.000 0.445 167 D N -0.847 119.556 120.400 0.006 0.000 2.371 167 D HA -0.021 4.619 4.640 0.000 0.000 0.221 167 D C 1.413 177.716 176.300 0.005 0.000 0.986 167 D CA 0.505 54.511 54.000 0.011 0.000 0.899 167 D CB -0.003 40.803 40.800 0.011 0.000 0.902 167 D HN 0.174 nan 8.370 nan 0.000 0.530 168 R N 0.522 121.022 120.500 0.000 0.000 2.509 168 R HA 0.131 4.471 4.340 0.000 0.000 0.300 168 R C -0.453 175.845 176.300 -0.003 0.000 0.985 168 R CA -0.123 55.977 56.100 -0.000 0.000 1.092 168 R CB 0.517 30.818 30.300 0.001 0.000 1.237 168 R HN 0.034 nan 8.270 nan 0.000 0.546 169 D N -0.737 119.659 120.400 -0.006 0.000 2.629 169 D HA 0.331 4.971 4.640 0.000 0.000 0.250 169 D C 0.620 176.905 176.300 -0.025 0.000 1.126 169 D CA -0.351 53.642 54.000 -0.012 0.000 0.852 169 D CB 1.873 42.667 40.800 -0.010 0.000 1.335 169 D HN -0.018 nan 8.370 nan 0.000 0.518 170 A N 3.730 126.530 122.820 -0.034 0.000 1.930 170 A HA -0.037 4.283 4.320 0.000 0.000 0.217 170 A C 1.840 179.370 177.584 -0.090 0.000 1.175 170 A CA 0.917 52.921 52.037 -0.055 0.000 0.627 170 A CB -0.380 18.589 19.000 -0.051 0.000 0.815 170 A HN 0.678 nan 8.150 nan 0.000 0.443 171 L N -0.298 120.879 121.223 -0.077 0.000 2.611 171 L HA 0.154 4.494 4.340 0.000 0.000 0.229 171 L C 0.137 176.957 176.870 -0.084 0.000 1.137 171 L CA -0.199 54.582 54.840 -0.098 0.000 0.901 171 L CB -0.108 41.908 42.059 -0.070 0.000 1.098 171 L HN 0.143 nan 8.230 nan 0.000 0.456 172 S N -1.028 114.637 115.700 -0.057 0.000 2.634 172 S HA 0.883 5.353 4.470 0.000 0.000 0.296 172 S C 0.317 174.919 174.600 0.004 0.000 1.104 172 S CA 0.046 58.236 58.200 -0.017 0.000 0.920 172 S CB 2.456 65.658 63.200 0.004 0.000 1.111 172 S HN 0.405 nan 8.310 nan 0.000 0.493 173 G N 0.478 109.316 108.800 0.064 0.000 2.395 173 G HA2 -0.006 3.954 3.960 0.000 0.000 0.201 173 G HA3 -0.006 3.954 3.960 0.000 0.000 0.201 173 G C -1.180 173.877 174.900 0.263 0.000 1.206 173 G CA -0.042 45.134 45.100 0.126 0.000 1.210 173 G HN 0.844 nan 8.290 nan 0.000 0.557 174 W N 0.857 122.179 121.300 0.038 0.000 4.973 174 W HA 0.232 4.892 4.660 -0.000 0.000 0.350 174 W C 1.269 177.826 176.519 0.062 0.000 1.280 174 W CA 2.542 59.915 57.345 0.047 0.000 0.854 174 W CB -1.463 28.028 29.460 0.051 0.000 2.367 174 W HN 2.604 nan 8.180 nan 0.000 1.511 175 G N -1.285 107.644 108.800 0.214 0.000 2.428 175 G HA2 0.569 4.529 3.960 0.000 0.000 0.681 175 G HA3 0.569 4.529 3.960 0.000 0.000 0.681 175 G C -0.977 173.999 174.900 0.126 0.000 1.340 175 G CA -0.372 44.821 45.100 0.155 0.000 0.915 175 G HN 1.410 nan 8.290 nan 0.000 0.645 176 A N -0.790 122.083 122.820 0.089 0.000 2.594 176 A HA 1.019 5.339 4.320 0.000 0.000 0.295 176 A C -1.101 176.439 177.584 -0.073 0.000 1.071 176 A CA -0.033 52.018 52.037 0.022 0.000 0.685 176 A CB 2.150 21.159 19.000 0.015 0.000 1.285 176 A HN 2.304 nan 8.150 nan 0.000 0.405 177 V N 1.426 121.250 119.914 -0.150 0.000 2.760 177 V HA 0.700 4.820 4.120 0.000 0.000 0.309 177 V C -1.321 174.680 176.094 -0.154 0.000 1.077 177 V CA -0.380 61.718 62.300 -0.337 0.000 0.910 177 V CB 1.978 33.454 31.823 -0.579 0.000 1.008 177 V HN 0.976 nan 8.190 nan 0.000 0.424 178 V N 6.747 126.573 119.914 -0.148 0.000 2.588 178 V HA 0.554 4.674 4.120 0.000 0.000 0.304 178 V C -1.382 174.670 176.094 -0.070 0.000 1.042 178 V CA -0.712 61.594 62.300 0.011 0.000 0.877 178 V CB 1.959 33.876 31.823 0.157 0.000 0.996 178 V HN 0.801 nan 8.190 nan 0.000 0.425 179 Y N 4.227 124.457 120.300 -0.116 0.000 2.335 179 Y HA 0.575 5.125 4.550 0.000 0.000 0.338 179 Y C 0.040 175.836 175.900 -0.174 0.000 0.977 179 Y CA -0.993 56.984 58.100 -0.205 0.000 1.114 179 Y CB 1.591 39.807 38.460 -0.406 0.000 1.182 179 Y HN 0.344 nan 8.280 nan 0.000 0.463 180 I N 5.972 126.534 120.570 -0.013 0.000 2.312 180 I HA 0.309 4.479 4.170 0.000 0.000 0.290 180 I C -0.325 175.754 176.117 -0.063 0.000 1.008 180 I CA -0.805 60.487 61.300 -0.014 0.000 1.226 180 I CB 0.736 38.726 38.000 -0.016 0.000 1.371 180 I HN 0.527 nan 8.210 nan 0.000 0.468 181 I N 7.060 127.584 120.570 -0.077 0.000 2.362 181 I HA 0.342 4.512 4.170 0.000 0.000 0.289 181 I C 0.138 176.251 176.117 -0.007 0.000 0.994 181 I CA -0.466 60.785 61.300 -0.081 0.000 1.158 181 I CB 1.173 39.072 38.000 -0.168 0.000 1.315 181 I HN 0.423 nan 8.210 nan 0.000 0.451 182 K N 4.442 124.848 120.400 0.011 0.000 2.350 182 K HA 0.459 4.779 4.320 0.000 0.000 0.241 182 K C 0.629 177.253 176.600 0.040 0.000 0.994 182 K CA -1.010 55.292 56.287 0.026 0.000 0.839 182 K CB 1.752 34.259 32.500 0.012 0.000 1.244 182 K HN 0.239 nan 8.250 nan 0.000 0.443 183 K N 1.440 121.862 120.400 0.036 0.000 2.077 183 K HA -0.229 4.091 4.320 0.000 0.000 0.213 183 K C 1.109 177.718 176.600 0.015 0.000 1.051 183 K CA 2.299 58.602 56.287 0.027 0.000 0.929 183 K CB -0.094 32.416 32.500 0.016 0.000 0.715 183 K HN 0.769 nan 8.250 nan 0.000 0.451 184 D N -0.172 120.237 120.400 0.014 0.000 2.338 184 D HA -0.062 4.578 4.640 0.000 0.000 0.224 184 D C 0.627 176.939 176.300 0.020 0.000 0.967 184 D CA 0.289 54.296 54.000 0.011 0.000 0.896 184 D CB 0.049 40.852 40.800 0.005 0.000 1.028 184 D HN 0.432 nan 8.370 nan 0.000 0.493 185 E N 0.390 120.601 120.200 0.018 0.000 2.312 185 E HA 0.563 4.913 4.350 0.000 0.000 0.267 185 E C -1.294 175.315 176.600 0.016 0.000 0.894 185 E CA -1.097 55.314 56.400 0.017 0.000 0.773 185 E CB 2.874 32.574 29.700 -0.000 0.000 1.241 185 E HN -0.172 nan 8.360 nan 0.000 0.432 186 V N 2.203 122.129 119.914 0.020 0.000 2.483 186 V HA 0.309 4.429 4.120 0.000 0.000 0.297 186 V C -0.613 175.466 176.094 -0.025 0.000 1.027 186 V CA -0.795 61.507 62.300 0.003 0.000 0.855 186 V CB 1.661 33.527 31.823 0.071 0.000 0.995 186 V HN 0.605 nan 8.190 nan 0.000 0.424 187 V N 4.624 124.495 119.914 -0.072 0.000 2.483 187 V HA 0.532 4.652 4.120 0.000 0.000 0.295 187 V C -0.083 175.890 176.094 -0.203 0.000 1.035 187 V CA -0.856 61.372 62.300 -0.121 0.000 0.896 187 V CB 1.885 33.620 31.823 -0.147 0.000 0.986 187 V HN 0.835 nan 8.190 nan 0.000 0.447 188 K N 4.687 124.931 120.400 -0.259 0.000 2.358 188 K HA 0.630 4.950 4.320 0.000 0.000 0.260 188 K C -0.759 175.684 176.600 -0.261 0.000 0.956 188 K CA -0.674 55.336 56.287 -0.461 0.000 0.834 188 K CB 1.105 33.274 32.500 -0.553 0.000 1.102 188 K HN 0.678 nan 8.250 nan 0.000 0.431 189 R N 3.243 123.596 120.500 -0.244 0.000 2.534 189 R HA 0.285 4.625 4.340 0.000 0.000 0.301 189 R C -1.284 174.992 176.300 -0.040 0.000 0.961 189 R CA -0.808 55.252 56.100 -0.067 0.000 0.871 189 R CB 1.241 31.484 30.300 -0.094 0.000 1.170 189 R HN 0.438 nan 8.270 nan 0.000 0.446 190 Y N 2.829 123.112 120.300 -0.028 0.000 2.313 190 Y HA 0.322 4.872 4.550 0.000 0.000 0.332 190 Y C 0.363 176.285 175.900 0.036 0.000 1.071 190 Y CA -0.517 57.582 58.100 -0.002 0.000 1.169 190 Y CB 0.964 39.414 38.460 -0.018 0.000 1.192 190 Y HN 0.254 nan 8.280 nan 0.000 0.487 191 L N 3.341 124.654 121.223 0.150 0.000 2.360 191 L HA 0.489 4.829 4.340 0.000 0.000 0.271 191 L C -0.069 176.859 176.870 0.097 0.000 1.057 191 L CA -1.126 53.782 54.840 0.112 0.000 0.803 191 L CB 1.307 43.400 42.059 0.056 0.000 1.207 191 L HN 0.483 nan 8.230 nan 0.000 0.445 192 K N 3.866 124.309 120.400 0.072 0.000 2.227 192 K HA 0.653 4.973 4.320 0.000 0.000 0.280 192 K C -0.733 175.893 176.600 0.043 0.000 1.041 192 K CA -0.413 55.906 56.287 0.053 0.000 0.905 192 K CB 0.954 33.478 32.500 0.040 0.000 1.068 192 K HN 0.690 nan 8.250 nan 0.000 0.470 193 M N 1.140 120.767 119.600 0.045 0.000 2.813 193 M HA 0.460 4.940 4.480 0.000 0.000 0.270 193 M C -1.222 175.109 176.300 0.053 0.000 1.267 193 M CA -1.146 54.182 55.300 0.046 0.000 0.822 193 M CB 1.534 34.166 32.600 0.054 0.000 1.671 193 M HN 0.334 nan 8.290 nan 0.000 0.468 194 R N 0.922 121.456 120.500 0.058 0.000 2.756 194 R HA 0.138 4.478 4.340 0.000 0.000 0.264 194 R C -0.355 176.011 176.300 0.111 0.000 1.026 194 R CA -0.195 55.946 56.100 0.069 0.000 1.121 194 R CB 0.064 30.405 30.300 0.069 0.000 0.999 194 R HN 0.563 nan 8.270 nan 0.000 0.449 195 Q N 1.786 121.655 119.800 0.115 0.000 2.233 195 Q HA 0.107 4.447 4.340 0.000 0.000 0.340 195 Q C -0.953 175.237 176.000 0.317 0.000 0.899 195 Q CA -0.076 55.830 55.803 0.172 0.000 1.139 195 Q CB 0.567 29.293 28.738 -0.020 0.000 1.273 195 Q HN 0.635 nan 8.270 nan 0.000 0.431 196 D N 0.000 120.563 120.400 0.272 0.000 6.856 196 D HA 0.000 4.640 4.640 0.000 0.000 0.175 196 D CA 0.000 54.132 54.000 0.220 0.000 0.868 196 D CB 0.000 40.873 40.800 0.122 0.000 0.688 196 D HN 0.000 nan 8.370 nan 0.000 0.683