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 2c3j_1_A DATA FIRST_RESID 6 DATA SEQUENCE VEDWDLVQTL GEXXXGEVQL AVNRVTEEAV AVKIVDMKRX XXXXENIKKE DATA SEQUENCE ICINKMLNHE NVVKFYGHRR EGNIQYLFLE YCSGGELFDR IEPDIGMPEP DATA SEQUENCE DAQRFFHQLM AGVVYLHGIG ITHRDIKPEN LLLDERDNLK ISDFGLATVF DATA SEQUENCE RYNNRERLLN KMCGTLPYVA PELLKRREFH AEPVDVWSCG IVLTAMLAGE DATA SEQUENCE LPWDQPSDSC QEYSDWKEKK TYLNPWKKID SAPLALLHKI LVENPSARIT DATA SEQUENCE IPDIKKDRWY NKPLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 6 V HA 0.000 nan 4.120 nan 0.000 0.244 6 V C 0.000 176.072 176.094 -0.037 0.000 1.182 6 V CA 0.000 62.306 62.300 0.009 0.000 1.235 6 V CB 0.000 31.809 31.823 -0.023 0.000 1.184 7 E N 4.532 124.773 120.200 0.069 0.000 2.325 7 E HA 0.563 4.979 4.350 0.110 0.000 0.248 7 E C -0.360 176.301 176.600 0.102 0.000 0.912 7 E CA -0.032 56.403 56.400 0.058 0.000 0.782 7 E CB 1.886 31.589 29.700 0.006 0.000 1.264 7 E HN 0.927 nan 8.360 nan 0.000 0.417 8 D N 1.276 121.709 120.400 0.056 0.000 1.681 8 D HA -0.119 4.588 4.640 0.110 0.000 0.256 8 D C -0.973 175.225 176.300 -0.171 0.000 0.724 8 D CA 0.788 54.749 54.000 -0.065 0.000 1.240 8 D CB -0.913 39.887 40.800 -0.001 0.000 1.444 8 D HN 0.334 nan 8.370 nan 0.000 0.777 9 W N 2.416 123.715 121.300 -0.003 0.000 2.551 9 W HA 0.586 5.314 4.660 0.112 0.000 0.330 9 W C -0.235 176.283 176.519 -0.001 0.000 1.063 9 W CA -0.481 56.873 57.345 0.016 0.000 1.222 9 W CB 0.801 30.318 29.460 0.094 0.000 1.349 9 W HN -0.202 nan 8.180 nan 0.000 0.536 10 D N 2.253 122.773 120.400 0.199 0.000 2.249 10 D HA 0.255 4.961 4.640 0.110 0.000 0.246 10 D C -0.231 176.141 176.300 0.120 0.000 1.114 10 D CA -0.273 53.798 54.000 0.118 0.000 0.854 10 D CB 1.195 42.029 40.800 0.056 0.000 1.132 10 D HN 0.125 nan 8.370 nan 0.000 0.461 11 L N 3.104 124.376 121.223 0.083 0.000 2.363 11 L HA 0.138 4.544 4.340 0.110 0.000 0.286 11 L C 1.193 178.083 176.870 0.034 0.000 1.106 11 L CA -0.299 54.573 54.840 0.053 0.000 0.859 11 L CB 0.995 43.083 42.059 0.049 0.000 1.223 11 L HN 0.232 nan 8.230 nan 0.000 0.446 12 V N 2.945 122.871 119.914 0.021 0.000 3.212 12 V HA 0.050 4.237 4.120 0.110 0.000 0.244 12 V C 0.441 176.539 176.094 0.006 0.000 1.151 12 V CA 0.671 62.978 62.300 0.011 0.000 1.119 12 V CB 0.606 32.431 31.823 0.004 0.000 0.838 12 V HN 0.953 nan 8.190 nan 0.000 0.470 13 Q N -1.299 118.501 119.800 0.000 0.000 2.386 13 Q HA 0.257 4.663 4.340 0.110 0.000 0.274 13 Q C -1.095 174.912 176.000 0.012 0.000 1.011 13 Q CA -0.475 55.334 55.803 0.009 0.000 0.867 13 Q CB 1.395 30.142 28.738 0.015 0.000 1.409 13 Q HN 0.038 nan 8.270 nan 0.000 0.395 14 T N 3.065 117.629 114.554 0.017 0.000 2.831 14 T HA 0.070 4.486 4.350 0.110 0.000 0.291 14 T C 0.576 175.294 174.700 0.030 0.000 0.981 14 T CA 0.234 62.344 62.100 0.017 0.000 1.174 14 T CB 0.157 69.033 68.868 0.012 0.000 0.929 14 T HN 0.447 nan 8.240 nan 0.000 0.532 15 L N 3.420 124.665 121.223 0.037 0.000 2.470 15 L HA 0.424 4.830 4.340 0.110 0.000 0.219 15 L C 1.538 178.431 176.870 0.037 0.000 1.071 15 L CA 0.776 55.653 54.840 0.063 0.000 0.850 15 L CB 0.235 42.358 42.059 0.106 0.000 1.040 15 L HN 0.847 nan 8.230 nan 0.000 0.475 16 G N -0.032 108.777 108.800 0.014 0.000 3.716 16 G HA2 0.080 4.106 3.960 0.110 0.000 0.243 16 G HA3 0.080 4.106 3.960 0.110 0.000 0.243 16 G C -0.239 174.648 174.900 -0.021 0.000 3.921 16 G CA -0.693 44.403 45.100 -0.008 0.000 0.492 16 G HN 0.045 nan 8.290 nan 0.000 0.256 22 E N -0.606 119.568 120.200 -0.044 0.000 2.392 22 E HA 0.417 4.833 4.350 0.110 0.000 0.264 22 E C -0.419 176.162 176.600 -0.031 0.000 1.024 22 E CA -0.329 56.052 56.400 -0.032 0.000 0.903 22 E CB 1.918 31.603 29.700 -0.024 0.000 0.963 22 E HN 0.244 nan 8.360 nan 0.000 0.432 23 V N 3.592 123.495 119.914 -0.017 0.000 2.370 23 V HA 0.115 4.301 4.120 0.110 0.000 0.283 23 V C -0.036 176.058 176.094 -0.001 0.000 1.023 23 V CA -0.756 61.539 62.300 -0.009 0.000 0.857 23 V CB 1.250 33.080 31.823 0.012 0.000 0.985 23 V HN 0.589 nan 8.190 nan 0.000 0.443 24 Q N 3.093 122.883 119.800 -0.016 0.000 2.235 24 Q HA 0.448 4.854 4.340 0.110 0.000 0.256 24 Q C -0.619 175.363 176.000 -0.030 0.000 0.951 24 Q CA -0.638 55.157 55.803 -0.014 0.000 0.890 24 Q CB 2.448 31.178 28.738 -0.013 0.000 1.279 24 Q HN 0.578 nan 8.270 nan 0.000 0.444 25 L N 1.936 123.134 121.223 -0.042 0.000 2.313 25 L HA 0.444 4.850 4.340 0.110 0.000 0.282 25 L C -0.866 175.961 176.870 -0.071 0.000 1.092 25 L CA -0.019 54.745 54.840 -0.126 0.000 0.831 25 L CB 0.603 42.540 42.059 -0.204 0.000 1.159 25 L HN 0.618 nan 8.230 nan 0.000 0.442 26 A N 5.962 128.754 122.820 -0.046 0.000 2.287 26 A HA 0.603 4.989 4.320 0.110 0.000 0.317 26 A C -0.816 176.934 177.584 0.277 0.000 1.220 26 A CA -0.490 51.613 52.037 0.110 0.000 0.835 26 A CB 1.304 20.342 19.000 0.064 0.000 1.180 26 A HN 0.494 nan 8.150 nan 0.000 0.500 27 V N 4.161 124.226 119.914 0.252 0.000 2.370 27 V HA 0.203 4.389 4.120 0.110 0.000 0.283 27 V C 0.284 176.454 176.094 0.126 0.000 1.023 27 V CA -0.953 61.458 62.300 0.184 0.000 0.857 27 V CB 1.452 33.306 31.823 0.053 0.000 0.985 27 V HN 0.932 nan 8.190 nan 0.000 0.443 28 N N 4.998 123.657 118.700 -0.069 0.000 2.452 28 N HA 0.056 4.862 4.740 0.110 0.000 0.266 28 N C 1.567 176.899 175.510 -0.296 0.000 1.209 28 N CA -0.118 52.602 53.050 -0.550 0.000 0.929 28 N CB 0.902 38.758 38.487 -1.050 0.000 1.063 28 N HN 0.755 nan 8.380 nan 0.000 0.472 29 R N 2.693 123.038 120.500 -0.258 0.000 2.103 29 R HA -0.128 4.279 4.340 0.110 0.000 0.242 29 R C 1.204 177.412 176.300 -0.153 0.000 1.142 29 R CA 1.482 57.489 56.100 -0.155 0.000 0.960 29 R CB -0.678 29.546 30.300 -0.126 0.000 0.858 29 R HN 0.323 nan 8.270 nan 0.000 0.439 30 V N 1.610 121.403 119.914 -0.203 0.000 2.249 30 V HA -0.183 4.003 4.120 0.110 0.000 0.239 30 V C 2.706 178.710 176.094 -0.151 0.000 1.038 30 V CA 2.290 64.490 62.300 -0.166 0.000 1.005 30 V CB -0.789 30.925 31.823 -0.182 0.000 0.646 30 V HN 0.661 nan 8.190 nan 0.000 0.455 31 T N -2.658 111.780 114.554 -0.194 0.000 3.067 31 T HA -0.026 4.391 4.350 0.110 0.000 0.261 31 T C 1.226 175.863 174.700 -0.104 0.000 1.110 31 T CA 1.192 63.205 62.100 -0.145 0.000 1.113 31 T CB -0.058 68.710 68.868 -0.166 0.000 0.917 31 T HN 0.503 nan 8.240 nan 0.000 0.499 32 E N 0.432 120.563 120.200 -0.114 0.000 4.028 32 E HA -0.214 4.202 4.350 0.110 0.000 0.343 32 E C -0.095 176.494 176.600 -0.019 0.000 0.700 32 E CA 1.004 57.369 56.400 -0.059 0.000 1.288 32 E CB -2.092 27.588 29.700 -0.033 0.000 1.677 32 E HN 0.812 nan 8.360 nan 0.000 0.424 33 E N 0.347 120.529 120.200 -0.030 0.000 2.480 33 E HA 0.245 4.661 4.350 0.110 0.000 0.258 33 E C -0.322 176.418 176.600 0.233 0.000 0.984 33 E CA 0.696 57.143 56.400 0.079 0.000 0.930 33 E CB 0.339 30.088 29.700 0.081 0.000 0.936 33 E HN 0.370 nan 8.360 nan 0.000 0.466 34 A N 4.048 126.987 122.820 0.198 0.000 2.301 34 A HA 0.542 4.928 4.320 0.110 0.000 0.312 34 A C -0.391 177.308 177.584 0.192 0.000 1.182 34 A CA -0.588 51.541 52.037 0.153 0.000 0.826 34 A CB 0.933 19.908 19.000 -0.042 0.000 1.134 34 A HN 0.451 nan 8.150 nan 0.000 0.501 35 V N -1.399 118.585 119.914 0.116 0.000 3.160 35 V HA 0.960 5.146 4.120 0.110 0.000 0.310 35 V C 0.046 176.163 176.094 0.038 0.000 1.181 35 V CA -0.582 61.799 62.300 0.136 0.000 1.047 35 V CB 1.233 33.075 31.823 0.032 0.000 1.068 35 V HN 1.687 nan 8.190 nan 0.000 0.441 36 A N 1.058 123.955 122.820 0.129 0.000 2.306 36 A HA 0.862 5.248 4.320 0.110 0.000 0.314 36 A C -0.491 177.046 177.584 -0.078 0.000 1.164 36 A CA -0.639 51.430 52.037 0.053 0.000 0.822 36 A CB 1.277 20.372 19.000 0.158 0.000 1.130 36 A HN 1.496 nan 8.150 nan 0.000 0.496 37 V N 2.487 122.309 119.914 -0.153 0.000 2.444 37 V HA 0.405 4.591 4.120 0.110 0.000 0.294 37 V C 0.052 176.056 176.094 -0.151 0.000 1.022 37 V CA -0.699 61.420 62.300 -0.302 0.000 0.850 37 V CB 1.387 32.981 31.823 -0.381 0.000 0.992 37 V HN 0.919 nan 8.190 nan 0.000 0.426 38 K N 4.602 124.923 120.400 -0.132 0.000 2.213 38 K HA 0.702 5.088 4.320 0.110 0.000 0.270 38 K C -1.395 175.143 176.600 -0.105 0.000 1.002 38 K CA -0.615 55.629 56.287 -0.071 0.000 0.868 38 K CB 1.221 33.710 32.500 -0.019 0.000 1.093 38 K HN 0.614 nan 8.250 nan 0.000 0.454 39 I N 4.517 125.015 120.570 -0.119 0.000 2.389 39 I HA 0.230 4.466 4.170 0.110 0.000 0.288 39 I C -1.081 174.933 176.117 -0.171 0.000 0.999 39 I CA -0.717 60.454 61.300 -0.216 0.000 1.129 39 I CB 1.987 39.874 38.000 -0.188 0.000 1.288 39 I HN 0.241 nan 8.210 nan 0.000 0.444 40 V N 4.703 124.498 119.914 -0.198 0.000 2.482 40 V HA 0.291 4.477 4.120 0.110 0.000 0.295 40 V C -0.757 175.252 176.094 -0.142 0.000 1.026 40 V CA -0.652 61.570 62.300 -0.130 0.000 0.856 40 V CB 1.886 33.654 31.823 -0.091 0.000 1.001 40 V HN 0.604 nan 8.190 nan 0.000 0.424 41 D N 4.529 124.864 120.400 -0.107 0.000 2.441 41 D HA 0.332 5.038 4.640 0.110 0.000 0.221 41 D C 1.107 177.371 176.300 -0.059 0.000 1.156 41 D CA -0.181 53.766 54.000 -0.088 0.000 0.896 41 D CB 1.180 41.938 40.800 -0.069 0.000 1.028 41 D HN 0.512 nan 8.370 nan 0.000 0.509 42 M N 2.512 122.081 119.600 -0.053 0.000 2.530 42 M HA -0.145 4.402 4.480 0.110 0.000 0.261 42 M C 2.122 178.407 176.300 -0.025 0.000 1.067 42 M CA 1.451 56.730 55.300 -0.035 0.000 1.071 42 M CB -0.167 32.418 32.600 -0.025 0.000 1.405 42 M HN 0.374 nan 8.290 nan 0.000 0.478 43 K N 0.695 121.081 120.400 -0.025 0.000 2.356 43 K HA 0.250 4.637 4.320 0.110 0.000 0.195 43 K C 1.364 177.952 176.600 -0.020 0.000 1.037 43 K CA 1.095 57.371 56.287 -0.018 0.000 1.014 43 K CB -0.796 31.697 32.500 -0.013 0.000 0.815 43 K HN 0.512 nan 8.250 nan 0.000 0.507 51 N N 1.063 119.742 118.700 -0.035 0.000 2.216 51 N HA -0.063 4.744 4.740 0.110 0.000 0.183 51 N C 1.750 177.234 175.510 -0.043 0.000 1.017 51 N CA 1.460 54.488 53.050 -0.037 0.000 0.861 51 N CB -0.250 38.216 38.487 -0.035 0.000 0.986 51 N HN 0.134 nan 8.380 nan 0.000 0.428 52 I N 0.212 120.757 120.570 -0.043 0.000 2.500 52 I HA 0.053 4.289 4.170 0.110 0.000 0.252 52 I C 2.202 178.278 176.117 -0.068 0.000 1.142 52 I CA 0.990 62.261 61.300 -0.049 0.000 1.451 52 I CB -0.248 37.726 38.000 -0.043 0.000 1.093 52 I HN 0.285 nan 8.210 nan 0.000 0.430 53 K N 0.273 120.636 120.400 -0.062 0.000 2.002 53 K HA -0.256 4.131 4.320 0.110 0.000 0.209 53 K C 2.248 178.795 176.600 -0.088 0.000 1.048 53 K CA 1.730 57.972 56.287 -0.074 0.000 0.930 53 K CB -0.114 32.356 32.500 -0.050 0.000 0.714 53 K HN 0.098 nan 8.250 nan 0.000 0.438 54 K N 1.032 121.390 120.400 -0.070 0.000 2.063 54 K HA -0.221 4.166 4.320 0.110 0.000 0.208 54 K C 1.969 178.519 176.600 -0.082 0.000 1.048 54 K CA 1.871 58.117 56.287 -0.069 0.000 0.928 54 K CB -0.017 32.453 32.500 -0.049 0.000 0.713 54 K HN 0.207 nan 8.250 nan 0.000 0.442 55 E N 0.365 120.520 120.200 -0.074 0.000 2.051 55 E HA -0.211 4.205 4.350 0.110 0.000 0.192 55 E C 1.878 178.377 176.600 -0.169 0.000 0.991 55 E CA 1.594 57.953 56.400 -0.068 0.000 0.799 55 E CB -0.100 29.581 29.700 -0.032 0.000 0.748 55 E HN 0.377 nan 8.360 nan 0.000 0.449 56 I N 0.618 121.058 120.570 -0.217 0.000 2.252 56 I HA -0.287 3.949 4.170 0.110 0.000 0.245 56 I C 2.828 178.695 176.117 -0.416 0.000 1.102 56 I CA 0.713 61.782 61.300 -0.385 0.000 1.385 56 I CB -0.381 37.386 38.000 -0.389 0.000 1.064 56 I HN 0.402 nan 8.210 nan 0.000 0.414 57 C N 1.409 120.559 119.300 -0.250 0.000 2.413 57 C HA -0.163 4.363 4.460 0.110 0.000 0.276 57 C C 2.771 177.650 174.990 -0.185 0.000 1.236 57 C CA 0.877 59.788 59.018 -0.179 0.000 1.735 57 C CB -0.837 26.834 27.740 -0.115 0.000 2.031 57 C HN 0.395 nan 8.230 nan 0.000 0.474 58 I N 1.029 121.491 120.570 -0.180 0.000 2.179 58 I HA -0.185 4.051 4.170 0.110 0.000 0.242 58 I C 2.353 178.274 176.117 -0.327 0.000 1.088 58 I CA 1.613 62.799 61.300 -0.190 0.000 1.357 58 I CB -0.834 37.105 38.000 -0.102 0.000 1.051 58 I HN 0.474 nan 8.210 nan 0.000 0.409 59 N N 1.243 119.675 118.700 -0.447 0.000 2.205 59 N HA -0.185 4.622 4.740 0.110 0.000 0.186 59 N C 1.627 176.824 175.510 -0.522 0.000 1.015 59 N CA 1.256 53.943 53.050 -0.605 0.000 0.862 59 N CB -0.094 37.857 38.487 -0.894 0.000 0.986 59 N HN 0.434 nan 8.380 nan 0.000 0.429 60 K N 0.186 120.307 120.400 -0.465 0.000 2.439 60 K HA 0.083 4.469 4.320 0.110 0.000 0.197 60 K C 1.744 178.310 176.600 -0.056 0.000 1.041 60 K CA 0.479 56.670 56.287 -0.159 0.000 0.970 60 K CB 0.072 32.534 32.500 -0.063 0.000 0.773 60 K HN 0.202 nan 8.250 nan 0.000 0.479 61 M N 0.586 120.125 119.600 -0.101 0.000 2.506 61 M HA 0.027 4.573 4.480 0.110 0.000 0.260 61 M C 0.171 176.478 176.300 0.012 0.000 1.104 61 M CA 0.663 55.939 55.300 -0.040 0.000 1.112 61 M CB 0.169 32.729 32.600 -0.066 0.000 1.401 61 M HN -0.006 nan 8.290 nan 0.000 0.473 62 L N 0.964 122.175 121.223 -0.020 0.000 2.276 62 L HA 0.320 4.727 4.340 0.110 0.000 0.286 62 L C -0.349 176.587 176.870 0.110 0.000 1.061 62 L CA -0.464 54.420 54.840 0.073 0.000 0.807 62 L CB 0.559 42.544 42.059 -0.125 0.000 1.177 62 L HN 0.055 nan 8.230 nan 0.000 0.429 63 N N 2.451 121.254 118.700 0.172 0.000 2.621 63 N HA 0.315 5.121 4.740 0.110 0.000 0.271 63 N C -1.426 173.954 175.510 -0.217 0.000 1.181 63 N CA -0.355 52.703 53.050 0.013 0.000 0.805 63 N CB 0.665 39.189 38.487 0.061 0.000 1.351 63 N HN 0.592 nan 8.380 nan 0.000 0.539 64 H N 1.555 120.404 119.070 -0.368 0.000 3.079 64 H HA 0.146 4.769 4.556 0.111 0.000 0.356 64 H C 0.159 175.358 175.328 -0.215 0.000 1.221 64 H CA -0.361 55.391 56.048 -0.493 0.000 1.185 64 H CB 1.711 30.813 29.762 -1.100 0.000 1.882 64 H HN 0.538 nan 8.280 nan 0.000 0.543 65 E N 2.433 122.258 120.200 -0.625 0.000 2.338 65 E HA -0.122 4.294 4.350 0.110 0.000 0.197 65 E C -0.199 176.369 176.600 -0.054 0.000 1.007 65 E CA 1.026 57.266 56.400 -0.267 0.000 0.849 65 E CB -0.079 29.457 29.700 -0.273 0.000 0.774 65 E HN 0.501 nan 8.360 nan 0.000 0.506 66 N N 0.232 119.019 118.700 0.146 0.000 2.238 66 N HA 0.156 4.962 4.740 0.110 0.000 0.222 66 N C -1.073 174.563 175.510 0.210 0.000 1.133 66 N CA -0.143 53.031 53.050 0.207 0.000 0.854 66 N CB 1.442 40.071 38.487 0.238 0.000 1.041 66 N HN -0.108 nan 8.380 nan 0.000 0.510 67 V N 0.963 120.998 119.914 0.202 0.000 2.604 67 V HA 0.290 4.476 4.120 0.110 0.000 0.305 67 V C 0.240 176.427 176.094 0.155 0.000 1.043 67 V CA -1.040 61.393 62.300 0.223 0.000 0.888 67 V CB 2.303 34.268 31.823 0.237 0.000 0.995 67 V HN -0.172 nan 8.190 nan 0.000 0.429 68 V N 4.359 124.390 119.914 0.195 0.000 2.458 68 V HA 0.044 4.230 4.120 0.110 0.000 0.287 68 V C 0.684 176.817 176.094 0.066 0.000 1.009 68 V CA -0.039 62.334 62.300 0.122 0.000 1.091 68 V CB 0.389 32.302 31.823 0.150 0.000 0.960 68 V HN 0.813 nan 8.190 nan 0.000 0.476 69 K N 4.269 124.646 120.400 -0.038 0.000 2.489 69 K HA 0.085 4.471 4.320 0.110 0.000 0.278 69 K C -0.525 175.929 176.600 -0.244 0.000 1.000 69 K CA 0.211 56.408 56.287 -0.151 0.000 1.012 69 K CB 0.164 32.503 32.500 -0.267 0.000 0.903 69 K HN 0.489 nan 8.250 nan 0.000 0.485 70 F N 4.601 124.386 119.950 -0.275 0.000 2.410 70 F HA 0.230 4.823 4.527 0.110 0.000 0.349 70 F C -0.272 175.433 175.800 -0.159 0.000 1.117 70 F CA -0.405 57.473 58.000 -0.204 0.000 1.104 70 F CB 0.582 39.544 39.000 -0.062 0.000 1.122 70 F HN 0.583 nan 8.300 nan 0.000 0.483 71 Y N 3.439 123.403 120.300 -0.561 0.000 2.507 71 Y HA 0.527 5.145 4.550 0.113 0.000 0.263 71 Y C 1.193 176.753 175.900 -0.567 0.000 1.093 71 Y CA -0.167 57.694 58.100 -0.398 0.000 1.285 71 Y CB -0.010 38.325 38.460 -0.208 0.000 1.115 71 Y HN 0.734 nan 8.280 nan 0.000 0.533 72 G N -0.408 107.792 108.800 -1.000 0.000 2.351 72 G HA2 0.276 4.303 3.960 0.110 0.000 0.353 72 G HA3 0.276 4.303 3.960 0.110 0.000 0.353 72 G C -1.779 173.089 174.900 -0.053 0.000 1.358 72 G CA -0.747 44.072 45.100 -0.469 0.000 0.995 72 G HN 0.455 nan 8.290 nan 0.000 0.611 73 H N -1.748 117.423 119.070 0.168 0.000 2.930 73 H HA 0.901 5.524 4.556 0.111 0.000 0.371 73 H C -0.346 175.150 175.328 0.280 0.000 1.169 73 H CA -1.126 55.127 56.048 0.342 0.000 1.157 73 H CB 1.713 31.701 29.762 0.377 0.000 1.789 73 H HN 0.622 nan 8.280 nan 0.000 0.547 74 R N 0.782 121.483 120.500 0.335 0.000 2.750 74 R HA 0.368 4.775 4.340 0.110 0.000 0.281 74 R C 0.547 177.057 176.300 0.350 0.000 0.972 74 R CA -1.171 55.060 56.100 0.218 0.000 0.912 74 R CB 1.775 32.192 30.300 0.195 0.000 1.187 74 R HN 0.821 nan 8.270 nan 0.000 0.464 75 R N 1.572 122.226 120.500 0.258 0.000 2.437 75 R HA 0.093 4.499 4.340 0.110 0.000 0.257 75 R C -0.574 175.850 176.300 0.206 0.000 0.927 75 R CA 0.012 56.253 56.100 0.235 0.000 1.078 75 R CB 0.215 30.627 30.300 0.187 0.000 1.161 75 R HN 0.841 nan 8.270 nan 0.000 0.529 76 E N 1.480 121.823 120.200 0.239 0.000 1.106 76 E HA -0.255 4.162 4.350 0.110 0.000 0.171 76 E C 0.508 177.210 176.600 0.170 0.000 0.785 76 E CA 1.028 57.563 56.400 0.225 0.000 0.392 76 E CB -1.089 28.824 29.700 0.356 0.000 1.053 76 E HN 0.750 nan 8.360 nan 0.000 0.238 77 G N 1.387 110.252 108.800 0.109 0.000 2.947 77 G HA2 -0.361 3.665 3.960 0.110 0.000 0.251 77 G HA3 -0.361 3.665 3.960 0.110 0.000 0.251 77 G C 0.530 175.458 174.900 0.047 0.000 1.481 77 G CA 0.054 45.197 45.100 0.072 0.000 1.006 77 G HN 0.398 nan 8.290 nan 0.000 0.561 78 N N 1.163 119.880 118.700 0.028 0.000 2.270 78 N HA 0.361 5.168 4.740 0.110 0.000 0.198 78 N C 0.028 175.514 175.510 -0.040 0.000 1.117 78 N CA 0.306 53.356 53.050 -0.000 0.000 0.845 78 N CB 0.053 38.537 38.487 -0.004 0.000 0.980 78 N HN 0.530 nan 8.380 nan 0.000 0.486 79 I N 0.838 121.373 120.570 -0.058 0.000 2.382 79 I HA 0.229 4.465 4.170 0.110 0.000 0.285 79 I C -0.203 175.742 176.117 -0.287 0.000 1.007 79 I CA -0.777 60.388 61.300 -0.225 0.000 1.142 79 I CB 1.467 39.294 38.000 -0.288 0.000 1.289 79 I HN -0.265 nan 8.210 nan 0.000 0.453 80 Q N 5.171 124.818 119.800 -0.256 0.000 2.288 80 Q HA 0.349 4.756 4.340 0.110 0.000 0.254 80 Q C -1.392 174.426 176.000 -0.302 0.000 0.932 80 Q CA -0.143 55.583 55.803 -0.128 0.000 0.902 80 Q CB 1.687 30.407 28.738 -0.030 0.000 1.203 80 Q HN 0.482 nan 8.270 nan 0.000 0.415 81 Y N 2.368 122.702 120.300 0.056 0.000 2.376 81 Y HA 0.334 4.950 4.550 0.110 0.000 0.326 81 Y C -0.103 175.759 175.900 -0.063 0.000 0.970 81 Y CA -0.588 57.454 58.100 -0.097 0.000 1.248 81 Y CB 0.928 39.276 38.460 -0.186 0.000 1.117 81 Y HN 0.275 nan 8.280 nan 0.000 0.476 82 L N 4.020 125.269 121.223 0.043 0.000 2.276 82 L HA 0.450 4.857 4.340 0.110 0.000 0.286 82 L C -0.873 175.967 176.870 -0.050 0.000 1.061 82 L CA -0.506 54.442 54.840 0.181 0.000 0.807 82 L CB 0.473 42.716 42.059 0.307 0.000 1.177 82 L HN 0.439 nan 8.230 nan 0.000 0.429 83 F N 4.225 124.149 119.950 -0.044 0.000 2.410 83 F HA 0.598 5.191 4.527 0.111 0.000 0.349 83 F C 0.168 175.905 175.800 -0.105 0.000 1.117 83 F CA -0.261 57.678 58.000 -0.102 0.000 1.104 83 F CB 1.193 40.081 39.000 -0.187 0.000 1.122 83 F HN 0.267 nan 8.300 nan 0.000 0.483 84 L N 1.868 123.148 121.223 0.096 0.000 2.409 84 L HA 0.345 4.751 4.340 0.110 0.000 0.262 84 L C -0.197 176.681 176.870 0.014 0.000 0.992 84 L CA -1.107 53.708 54.840 -0.042 0.000 0.817 84 L CB 2.222 44.320 42.059 0.064 0.000 1.350 84 L HN 0.498 nan 8.230 nan 0.000 0.411 85 E N 1.513 121.614 120.200 -0.165 0.000 2.652 85 E HA -0.145 4.271 4.350 0.110 0.000 0.255 85 E C -1.287 175.434 176.600 0.201 0.000 0.952 85 E CA 0.054 56.506 56.400 0.085 0.000 0.947 85 E CB 0.433 30.128 29.700 -0.008 0.000 0.912 85 E HN 0.361 nan 8.360 nan 0.000 0.489 86 Y N 5.029 125.414 120.300 0.143 0.000 2.377 86 Y HA 0.180 4.798 4.550 0.113 0.000 0.330 86 Y C -0.763 175.188 175.900 0.084 0.000 1.108 86 Y CA -1.126 57.035 58.100 0.101 0.000 1.308 86 Y CB 0.531 39.058 38.460 0.113 0.000 1.216 86 Y HN 0.469 nan 8.280 nan 0.000 0.518 87 C N 5.988 125.055 119.300 -0.387 0.000 2.293 87 C HA 0.264 4.790 4.460 0.110 0.000 0.323 87 C C 1.290 175.850 174.990 -0.716 0.000 1.240 87 C CA -0.041 58.742 59.018 -0.393 0.000 1.497 87 C CB -0.182 27.468 27.740 -0.151 0.000 2.171 87 C HN 0.966 nan 8.230 nan 0.000 0.465 88 S N 1.796 117.053 115.700 -0.738 0.000 2.503 88 S HA 0.011 4.547 4.470 0.110 0.000 0.217 88 S C 1.752 176.219 174.600 -0.222 0.000 0.999 88 S CA 0.990 58.785 58.200 -0.675 0.000 0.914 88 S CB -0.196 62.793 63.200 -0.352 0.000 0.782 88 S HN 0.907 nan 8.310 nan 0.000 0.520 89 G N 1.167 109.873 108.800 -0.158 0.000 2.498 89 G HA2 0.372 4.398 3.960 0.110 0.000 0.219 89 G HA3 0.372 4.398 3.960 0.110 0.000 0.219 89 G C 1.049 175.914 174.900 -0.058 0.000 1.119 89 G CA 0.310 45.370 45.100 -0.067 0.000 0.766 89 G HN 1.277 nan 8.290 nan 0.000 0.552 90 G N -0.340 108.409 108.800 -0.085 0.000 2.593 90 G HA2 -0.214 3.812 3.960 0.110 0.000 0.237 90 G HA3 -0.214 3.812 3.960 0.110 0.000 0.237 90 G C -0.366 174.506 174.900 -0.047 0.000 1.312 90 G CA -0.159 44.916 45.100 -0.043 0.000 0.896 90 G HN 0.486 nan 8.290 nan 0.000 0.574 91 E N 0.097 120.286 120.200 -0.019 0.000 2.259 91 E HA 0.378 4.794 4.350 0.110 0.000 0.281 91 E C 1.435 178.008 176.600 -0.045 0.000 1.027 91 E CA -0.518 55.870 56.400 -0.019 0.000 0.838 91 E CB 1.580 31.305 29.700 0.043 0.000 1.066 91 E HN 0.537 nan 8.360 nan 0.000 0.401 92 L N 4.566 125.709 121.223 -0.133 0.000 2.085 92 L HA -0.270 4.136 4.340 0.110 0.000 0.218 92 L C 1.746 178.559 176.870 -0.095 0.000 1.080 92 L CA 1.815 56.516 54.840 -0.230 0.000 0.776 92 L CB -0.618 41.270 42.059 -0.284 0.000 0.891 92 L HN 0.740 nan 8.230 nan 0.000 0.437 93 F N 0.408 120.276 119.950 -0.136 0.000 2.147 93 F HA -0.288 4.295 4.527 0.093 0.000 0.301 93 F C 2.063 177.820 175.800 -0.071 0.000 1.084 93 F CA 2.214 60.161 58.000 -0.089 0.000 1.268 93 F CB -0.294 38.661 39.000 -0.073 0.000 1.009 93 F HN 0.265 nan 8.300 nan 0.000 0.486 94 D N -0.287 120.143 120.400 0.049 0.000 2.355 94 D HA -0.016 4.690 4.640 0.110 0.000 0.218 94 D C 1.619 177.868 176.300 -0.085 0.000 1.004 94 D CA 0.281 54.269 54.000 -0.019 0.000 0.880 94 D CB -0.077 40.766 40.800 0.071 0.000 0.911 94 D HN 0.348 nan 8.370 nan 0.000 0.528 95 R N 0.359 120.799 120.500 -0.100 0.000 2.310 95 R HA 0.217 4.623 4.340 0.110 0.000 0.202 95 R C 0.655 176.894 176.300 -0.102 0.000 0.933 95 R CA -0.102 55.958 56.100 -0.067 0.000 1.054 95 R CB 0.197 30.481 30.300 -0.027 0.000 0.985 95 R HN 0.209 nan 8.270 nan 0.000 0.489 96 I N 1.912 122.356 120.570 -0.210 0.000 2.307 96 I HA 0.114 4.350 4.170 0.110 0.000 0.289 96 I C 0.157 176.132 176.117 -0.237 0.000 1.021 96 I CA -0.782 60.385 61.300 -0.223 0.000 1.224 96 I CB 1.236 39.060 38.000 -0.293 0.000 1.376 96 I HN -0.175 nan 8.210 nan 0.000 0.470 97 E N 9.074 129.181 120.200 -0.154 0.000 2.259 97 E HA 0.266 4.682 4.350 0.110 0.000 0.281 97 E C -2.386 174.126 176.600 -0.146 0.000 1.037 97 E CA -1.758 54.561 56.400 -0.136 0.000 0.854 97 E CB 0.777 30.425 29.700 -0.087 0.000 1.051 97 E HN 0.214 nan 8.360 nan 0.000 0.409 98 P HA -0.020 nan 4.420 nan 0.000 0.264 98 P C -0.468 176.764 177.300 -0.113 0.000 1.183 98 P CA 0.684 63.703 63.100 -0.134 0.000 0.763 98 P CB 0.421 32.059 31.700 -0.102 0.000 0.807 99 D N 1.240 121.565 120.400 -0.125 0.000 2.978 99 D HA -0.211 4.495 4.640 0.110 0.000 0.205 99 D C 0.432 176.664 176.300 -0.113 0.000 1.093 99 D CA 1.310 55.239 54.000 -0.118 0.000 1.006 99 D CB -1.006 39.740 40.800 -0.090 0.000 1.116 99 D HN 0.203 nan 8.370 nan 0.000 0.419 100 I N -2.008 118.494 120.570 -0.113 0.000 3.739 100 I HA 0.495 4.731 4.170 0.110 0.000 0.272 100 I C 2.040 178.095 176.117 -0.103 0.000 1.167 100 I CA 1.416 62.659 61.300 -0.096 0.000 1.386 100 I CB 0.050 38.006 38.000 -0.073 0.000 1.490 100 I HN 0.322 nan 8.210 nan 0.000 0.452 101 G N 1.854 110.587 108.800 -0.112 0.000 2.662 101 G HA2 -0.154 3.872 3.960 0.110 0.000 0.236 101 G HA3 -0.154 3.872 3.960 0.110 0.000 0.236 101 G C -0.066 174.797 174.900 -0.062 0.000 1.212 101 G CA 0.155 45.193 45.100 -0.103 0.000 0.968 101 G HN 0.498 nan 8.290 nan 0.000 0.576 102 M N -1.730 117.853 119.600 -0.029 0.000 2.880 102 M HA 0.696 5.243 4.480 0.110 0.000 0.269 102 M C -3.208 173.098 176.300 0.009 0.000 1.248 102 M CA -1.729 53.574 55.300 0.005 0.000 0.821 102 M CB 1.386 34.021 32.600 0.059 0.000 1.650 102 M HN 0.359 nan 8.290 nan 0.000 0.479 103 P HA 0.112 nan 4.420 nan 0.000 0.265 103 P C -0.024 177.292 177.300 0.026 0.000 1.193 103 P CA 0.203 63.308 63.100 0.008 0.000 0.765 103 P CB 0.596 32.293 31.700 -0.004 0.000 0.823 104 E N 4.264 124.491 120.200 0.044 0.000 2.114 104 E HA -0.219 4.197 4.350 0.110 0.000 0.199 104 E C -0.792 175.869 176.600 0.102 0.000 1.008 104 E CA 1.751 58.219 56.400 0.113 0.000 0.810 104 E CB -1.005 28.786 29.700 0.152 0.000 0.739 104 E HN 0.435 nan 8.360 nan 0.000 0.456 105 P HA -0.103 nan 4.420 nan 0.000 0.217 105 P C 0.437 177.651 177.300 -0.144 0.000 1.150 105 P CA 1.333 64.387 63.100 -0.077 0.000 0.832 105 P CB 0.031 31.685 31.700 -0.076 0.000 0.787 106 D N -0.532 119.791 120.400 -0.128 0.000 2.117 106 D HA -0.091 4.615 4.640 0.110 0.000 0.198 106 D C 2.080 178.267 176.300 -0.189 0.000 0.982 106 D CA 1.498 55.339 54.000 -0.266 0.000 0.828 106 D CB -0.957 39.761 40.800 -0.138 0.000 0.967 106 D HN 0.022 nan 8.370 nan 0.000 0.464 107 A N 0.601 123.454 122.820 0.055 0.000 1.902 107 A HA -0.252 4.134 4.320 0.110 0.000 0.217 107 A C 2.110 179.807 177.584 0.189 0.000 1.181 107 A CA 1.765 53.932 52.037 0.215 0.000 0.623 107 A CB -0.674 18.443 19.000 0.196 0.000 0.818 107 A HN 0.249 nan 8.150 nan 0.000 0.443 108 Q N -0.623 119.189 119.800 0.020 0.000 2.046 108 Q HA -0.204 4.202 4.340 0.110 0.000 0.200 108 Q C 2.384 178.031 176.000 -0.587 0.000 0.975 108 Q CA 1.657 57.232 55.803 -0.381 0.000 0.836 108 Q CB -0.164 28.099 28.738 -0.793 0.000 0.896 108 Q HN 0.692 nan 8.270 nan 0.000 0.428 109 R N -0.667 119.578 120.500 -0.425 0.000 2.081 109 R HA -0.144 4.262 4.340 0.110 0.000 0.235 109 R C 2.036 178.259 176.300 -0.128 0.000 1.131 109 R CA 1.520 57.432 56.100 -0.313 0.000 0.960 109 R CB -0.243 29.857 30.300 -0.333 0.000 0.856 109 R HN 0.222 nan 8.270 nan 0.000 0.436 110 F N -0.104 119.840 119.950 -0.010 0.000 2.171 110 F HA -0.151 4.440 4.527 0.107 0.000 0.300 110 F C 2.045 177.898 175.800 0.088 0.000 1.090 110 F CA 0.964 58.990 58.000 0.044 0.000 1.293 110 F CB -0.840 38.194 39.000 0.057 0.000 1.013 110 F HN 0.038 nan 8.300 nan 0.000 0.486 111 F N 0.222 120.257 119.950 0.142 0.000 2.146 111 F HA -0.168 4.371 4.527 0.020 0.000 0.298 111 F C 2.602 178.506 175.800 0.174 0.000 1.096 111 F CA 1.746 59.832 58.000 0.144 0.000 1.275 111 F CB -0.786 38.324 39.000 0.183 0.000 1.008 111 F HN 0.051 nan 8.300 nan 0.000 0.480 112 H N -0.791 118.324 119.070 0.075 0.000 2.319 112 H HA -0.195 4.429 4.556 0.114 0.000 0.299 112 H C 2.175 177.512 175.328 0.015 0.000 1.092 112 H CA 1.609 57.643 56.048 -0.024 0.000 1.302 112 H CB -0.166 29.516 29.762 -0.134 0.000 1.373 112 H HN 0.382 nan 8.280 nan 0.000 0.497 113 Q N 0.034 119.938 119.800 0.172 0.000 2.172 113 Q HA -0.102 4.304 4.340 0.110 0.000 0.200 113 Q C 2.249 178.301 176.000 0.087 0.000 0.964 113 Q CA 0.768 56.656 55.803 0.141 0.000 0.855 113 Q CB 0.077 28.911 28.738 0.160 0.000 0.918 113 Q HN 0.325 nan 8.270 nan 0.000 0.444 114 L N -0.169 121.071 121.223 0.028 0.000 2.072 114 L HA -0.114 4.292 4.340 0.110 0.000 0.205 114 L C 1.981 178.782 176.870 -0.116 0.000 1.079 114 L CA 1.597 56.407 54.840 -0.050 0.000 0.752 114 L CB -0.285 41.728 42.059 -0.078 0.000 0.906 114 L HN 0.167 nan 8.230 nan 0.000 0.436 115 M N -0.137 119.352 119.600 -0.185 0.000 2.117 115 M HA -0.129 4.417 4.480 0.110 0.000 0.262 115 M C 2.446 178.729 176.300 -0.029 0.000 1.065 115 M CA 1.746 56.963 55.300 -0.138 0.000 1.114 115 M CB -1.644 30.916 32.600 -0.068 0.000 1.361 115 M HN 0.477 nan 8.290 nan 0.000 0.408 116 A N 0.296 123.144 122.820 0.046 0.000 1.908 116 A HA -0.059 4.328 4.320 0.110 0.000 0.218 116 A C 2.439 180.008 177.584 -0.025 0.000 1.181 116 A CA 2.112 54.199 52.037 0.084 0.000 0.627 116 A CB -1.437 17.675 19.000 0.187 0.000 0.818 116 A HN 0.521 nan 8.150 nan 0.000 0.445 117 G N -0.693 108.101 108.800 -0.009 0.000 2.404 117 G HA2 -0.085 3.941 3.960 0.110 0.000 0.215 117 G HA3 -0.085 3.941 3.960 0.110 0.000 0.215 117 G C 1.519 176.389 174.900 -0.049 0.000 1.174 117 G CA 1.193 46.257 45.100 -0.060 0.000 0.780 117 G HN 0.317 nan 8.290 nan 0.000 0.537 118 V N 0.617 120.472 119.914 -0.098 0.000 2.343 118 V HA -0.180 4.006 4.120 0.110 0.000 0.247 118 V C 3.049 178.968 176.094 -0.293 0.000 1.051 118 V CA 1.473 63.630 62.300 -0.238 0.000 1.036 118 V CB -0.477 31.179 31.823 -0.279 0.000 0.654 118 V HN 0.231 nan 8.190 nan 0.000 0.451 119 V N -0.687 119.148 119.914 -0.132 0.000 2.324 119 V HA -0.329 3.857 4.120 0.110 0.000 0.250 119 V C 2.201 178.300 176.094 0.008 0.000 1.060 119 V CA 2.675 64.960 62.300 -0.024 0.000 1.042 119 V CB -0.800 31.041 31.823 0.029 0.000 0.650 119 V HN 0.702 nan 8.190 nan 0.000 0.450 120 Y N 0.396 120.593 120.300 -0.171 0.000 2.133 120 Y HA -0.191 4.423 4.550 0.106 0.000 0.287 120 Y C 2.222 178.096 175.900 -0.043 0.000 1.134 120 Y CA 1.613 59.604 58.100 -0.181 0.000 1.133 120 Y CB -0.418 37.716 38.460 -0.545 0.000 0.987 120 Y HN 0.133 nan 8.280 nan 0.000 0.502 121 L N -0.451 120.686 121.223 -0.142 0.000 1.990 121 L HA -0.345 4.061 4.340 0.110 0.000 0.213 121 L C 2.526 179.455 176.870 0.098 0.000 1.072 121 L CA 2.180 56.982 54.840 -0.062 0.000 0.755 121 L CB -0.988 41.171 42.059 0.166 0.000 0.889 121 L HN 0.396 nan 8.230 nan 0.000 0.432 122 H N -1.116 118.017 119.070 0.105 0.000 2.421 122 H HA -0.117 4.504 4.556 0.108 0.000 0.298 122 H C 2.258 177.671 175.328 0.142 0.000 1.087 122 H CA 0.495 56.711 56.048 0.280 0.000 1.330 122 H CB -0.082 29.810 29.762 0.218 0.000 1.388 122 H HN 0.435 nan 8.280 nan 0.000 0.526 123 G N 1.310 110.178 108.800 0.114 0.000 2.422 123 G HA2 -0.178 3.848 3.960 0.110 0.000 0.218 123 G HA3 -0.178 3.848 3.960 0.110 0.000 0.218 123 G C 1.519 176.352 174.900 -0.112 0.000 1.140 123 G CA 0.890 45.988 45.100 -0.003 0.000 0.775 123 G HN 0.548 nan 8.290 nan 0.000 0.545 124 I N -2.920 117.522 120.570 -0.214 0.000 3.861 124 I HA 0.524 4.760 4.170 0.110 0.000 0.329 124 I C 1.342 177.350 176.117 -0.181 0.000 1.321 124 I CA 0.282 61.446 61.300 -0.227 0.000 1.126 124 I CB 0.106 37.907 38.000 -0.331 0.000 1.018 124 I HN 0.138 nan 8.210 nan 0.000 0.407 125 G N 2.120 110.809 108.800 -0.185 0.000 2.136 125 G HA2 -0.233 3.793 3.960 0.110 0.000 0.242 125 G HA3 -0.233 3.793 3.960 0.110 0.000 0.242 125 G C -0.059 174.700 174.900 -0.235 0.000 0.989 125 G CA 0.158 44.941 45.100 -0.528 0.000 0.682 125 G HN 0.490 nan 8.290 nan 0.000 0.522 126 I N 0.867 121.552 120.570 0.191 0.000 2.359 126 I HA 0.529 4.765 4.170 0.110 0.000 0.294 126 I C 0.496 176.969 176.117 0.594 0.000 0.987 126 I CA -0.550 60.953 61.300 0.340 0.000 1.225 126 I CB 2.068 40.174 38.000 0.178 0.000 1.366 126 I HN 0.105 nan 8.210 nan 0.000 0.466 127 T N 3.809 118.669 114.554 0.509 0.000 2.797 127 T HA 0.210 4.626 4.350 0.110 0.000 0.279 127 T C 0.820 175.692 174.700 0.286 0.000 0.991 127 T CA -0.328 61.986 62.100 0.356 0.000 0.979 127 T CB 0.839 69.771 68.868 0.106 0.000 0.943 127 T HN 0.619 nan 8.240 nan 0.000 0.444 128 H N 4.765 123.944 119.070 0.181 0.000 2.333 128 H HA 0.091 4.723 4.556 0.127 0.000 0.302 128 H C 1.228 176.566 175.328 0.017 0.000 1.075 128 H CA 1.947 58.032 56.048 0.061 0.000 1.348 128 H CB 0.199 29.934 29.762 -0.044 0.000 1.393 128 H HN 0.836 nan 8.280 nan 0.000 0.509 129 R N -0.507 120.135 120.500 0.235 0.000 3.840 129 R HA -0.178 4.229 4.340 0.110 0.000 0.464 129 R C -0.593 175.805 176.300 0.164 0.000 0.986 129 R CA 1.143 57.338 56.100 0.158 0.000 1.305 129 R CB -1.678 28.675 30.300 0.090 0.000 1.950 129 R HN 0.357 nan 8.270 nan 0.000 0.526 130 D N 0.242 120.845 120.400 0.339 0.000 3.216 130 D HA 0.291 4.997 4.640 0.110 0.000 0.348 130 D C -0.535 175.792 176.300 0.045 0.000 1.407 130 D CA -0.255 53.855 54.000 0.184 0.000 0.744 130 D CB 0.323 41.173 40.800 0.082 0.000 1.264 130 D HN 0.142 nan 8.370 nan 0.000 0.543 131 I N 2.105 122.619 120.570 -0.093 0.000 2.471 131 I HA 0.206 4.442 4.170 0.110 0.000 0.286 131 I C 0.311 176.244 176.117 -0.306 0.000 1.079 131 I CA 0.498 61.608 61.300 -0.316 0.000 1.398 131 I CB 0.370 38.245 38.000 -0.209 0.000 1.403 131 I HN 0.090 nan 8.210 nan 0.000 0.530 132 K N 4.929 125.091 120.400 -0.397 0.000 2.625 132 K HA 0.405 4.791 4.320 0.110 0.000 0.284 132 K C -2.886 173.542 176.600 -0.287 0.000 0.984 132 K CA -1.413 54.511 56.287 -0.605 0.000 0.865 132 K CB 1.109 32.925 32.500 -1.140 0.000 1.468 132 K HN -0.065 nan 8.250 nan 0.000 0.407 133 P HA -0.160 nan 4.420 nan 0.000 0.219 133 P C 0.167 177.461 177.300 -0.009 0.000 1.146 133 P CA 1.285 64.383 63.100 -0.004 0.000 0.808 133 P CB 0.153 31.945 31.700 0.155 0.000 0.779 134 E N -1.050 119.102 120.200 -0.081 0.000 2.265 134 E HA -0.127 4.289 4.350 0.110 0.000 0.196 134 E C 1.230 177.753 176.600 -0.128 0.000 0.996 134 E CA 0.893 57.205 56.400 -0.147 0.000 0.832 134 E CB -0.617 28.922 29.700 -0.269 0.000 0.756 134 E HN 0.257 nan 8.360 nan 0.000 0.491 135 N N -0.397 118.214 118.700 -0.148 0.000 2.205 135 N HA 0.126 4.932 4.740 0.110 0.000 0.201 135 N C -0.628 174.803 175.510 -0.131 0.000 1.128 135 N CA 0.135 53.105 53.050 -0.132 0.000 0.867 135 N CB 0.664 39.066 38.487 -0.142 0.000 0.996 135 N HN 0.110 nan 8.380 nan 0.000 0.503 136 L N 1.725 122.871 121.223 -0.129 0.000 2.277 136 L HA 0.446 4.853 4.340 0.110 0.000 0.284 136 L C -0.385 176.419 176.870 -0.111 0.000 1.028 136 L CA -0.342 54.424 54.840 -0.124 0.000 0.835 136 L CB 1.109 43.083 42.059 -0.142 0.000 1.215 136 L HN -0.213 nan 8.230 nan 0.000 0.425 137 L N 3.541 124.718 121.223 -0.077 0.000 2.352 137 L HA 0.556 4.962 4.340 0.110 0.000 0.269 137 L C -0.723 176.103 176.870 -0.073 0.000 1.034 137 L CA -1.028 53.769 54.840 -0.072 0.000 0.806 137 L CB 1.791 43.823 42.059 -0.044 0.000 1.244 137 L HN 0.291 nan 8.230 nan 0.000 0.447 138 L N 1.425 122.601 121.223 -0.078 0.000 2.341 138 L HA 0.353 4.759 4.340 0.110 0.000 0.278 138 L C -0.116 176.721 176.870 -0.055 0.000 1.005 138 L CA -0.509 54.304 54.840 -0.045 0.000 0.818 138 L CB 1.225 43.258 42.059 -0.042 0.000 1.259 138 L HN 0.596 nan 8.230 nan 0.000 0.418 139 D N 1.665 122.053 120.400 -0.021 0.000 2.425 139 D HA 0.075 4.781 4.640 0.110 0.000 0.274 139 D C 0.688 176.971 176.300 -0.029 0.000 1.242 139 D CA -0.142 53.830 54.000 -0.045 0.000 1.060 139 D CB 0.699 41.494 40.800 -0.008 0.000 1.112 139 D HN 0.378 nan 8.370 nan 0.000 0.561 140 E N -0.802 119.385 120.200 -0.021 0.000 2.110 140 E HA -0.100 4.316 4.350 0.110 0.000 0.193 140 E C 1.665 178.277 176.600 0.020 0.000 0.988 140 E CA 1.267 57.668 56.400 0.002 0.000 0.804 140 E CB -0.268 29.445 29.700 0.022 0.000 0.745 140 E HN 0.409 nan 8.360 nan 0.000 0.458 141 R N 0.687 121.202 120.500 0.025 0.000 2.391 141 R HA 0.074 4.480 4.340 0.110 0.000 0.249 141 R C -0.385 175.943 176.300 0.048 0.000 0.957 141 R CA 0.164 56.282 56.100 0.029 0.000 1.093 141 R CB 0.160 30.473 30.300 0.023 0.000 1.156 141 R HN -0.032 nan 8.270 nan 0.000 0.526 142 D N 0.350 120.792 120.400 0.071 0.000 2.981 142 D HA -0.162 4.544 4.640 0.110 0.000 0.223 142 D C -1.004 175.422 176.300 0.211 0.000 1.151 142 D CA 0.980 55.071 54.000 0.151 0.000 0.827 142 D CB -1.545 39.355 40.800 0.168 0.000 1.101 142 D HN 0.406 nan 8.370 nan 0.000 0.426 143 N N 0.261 119.038 118.700 0.128 0.000 2.499 143 N HA 0.386 5.192 4.740 0.110 0.000 0.281 143 N C 0.271 175.861 175.510 0.134 0.000 1.098 143 N CA -0.543 52.587 53.050 0.133 0.000 0.979 143 N CB 1.360 39.890 38.487 0.072 0.000 1.121 143 N HN 0.210 nan 8.380 nan 0.000 0.466 144 L N 2.122 123.449 121.223 0.174 0.000 2.349 144 L HA 0.328 4.734 4.340 0.110 0.000 0.275 144 L C -0.744 176.168 176.870 0.071 0.000 1.115 144 L CA -0.213 54.687 54.840 0.100 0.000 0.820 144 L CB 0.318 42.456 42.059 0.133 0.000 1.135 144 L HN 0.412 nan 8.230 nan 0.000 0.445 145 K N 6.475 126.898 120.400 0.038 0.000 2.443 145 K HA 0.457 4.843 4.320 0.110 0.000 0.252 145 K C -0.843 175.785 176.600 0.046 0.000 0.933 145 K CA -0.537 55.788 56.287 0.063 0.000 0.792 145 K CB 2.157 34.696 32.500 0.065 0.000 1.185 145 K HN 0.592 nan 8.250 nan 0.000 0.425 146 I N 2.069 122.688 120.570 0.082 0.000 2.556 146 I HA 0.008 4.245 4.170 0.110 0.000 0.284 146 I C 0.854 177.038 176.117 0.111 0.000 1.114 146 I CA 0.356 61.677 61.300 0.035 0.000 1.418 146 I CB 0.770 38.811 38.000 0.068 0.000 1.394 146 I HN 0.680 nan 8.210 nan 0.000 0.552 147 S N 4.286 119.986 115.700 -0.000 0.000 2.634 147 S HA 0.571 5.108 4.470 0.110 0.000 0.296 147 S C -0.666 173.873 174.600 -0.101 0.000 1.104 147 S CA -0.657 57.569 58.200 0.043 0.000 0.920 147 S CB 2.073 65.298 63.200 0.042 0.000 1.111 147 S HN 0.760 nan 8.310 nan 0.000 0.493 148 D N -0.063 120.292 120.400 -0.075 0.000 4.260 148 D HA -0.144 4.562 4.640 0.110 0.000 0.245 148 D C -0.894 175.123 176.300 -0.471 0.000 1.060 148 D CA 0.193 54.112 54.000 -0.134 0.000 1.146 148 D CB -1.492 39.248 40.800 -0.100 0.000 0.837 148 D HN 0.520 nan 8.370 nan 0.000 0.390 149 F N 0.845 120.732 119.950 -0.105 0.000 2.663 149 F HA 0.326 4.924 4.527 0.119 0.000 0.299 149 F C 2.298 177.995 175.800 -0.173 0.000 1.143 149 F CA 0.305 58.194 58.000 -0.185 0.000 1.387 149 F CB 0.372 39.303 39.000 -0.116 0.000 1.019 149 F HN 0.388 nan 8.300 nan 0.000 0.523 150 G N 0.201 108.944 108.800 -0.095 0.000 2.450 150 G HA2 -0.185 3.841 3.960 0.110 0.000 0.220 150 G HA3 -0.185 3.841 3.960 0.110 0.000 0.220 150 G C 1.409 176.255 174.900 -0.089 0.000 1.130 150 G CA 0.665 45.719 45.100 -0.077 0.000 0.760 150 G HN 0.423 nan 8.290 nan 0.000 0.557 151 L N 0.271 121.403 121.223 -0.151 0.000 2.808 151 L HA 0.419 4.825 4.340 0.110 0.000 0.246 151 L C 1.432 178.246 176.870 -0.093 0.000 1.153 151 L CA -0.467 54.309 54.840 -0.106 0.000 0.956 151 L CB 0.218 42.217 42.059 -0.099 0.000 1.270 151 L HN 0.207 nan 8.230 nan 0.000 0.528 152 A N 0.085 122.845 122.820 -0.100 0.000 2.366 152 A HA 0.522 4.908 4.320 0.110 0.000 0.249 152 A C 0.151 177.768 177.584 0.055 0.000 1.084 152 A CA 0.364 52.405 52.037 0.005 0.000 0.794 152 A CB 0.796 19.902 19.000 0.177 0.000 1.034 152 A HN 0.104 nan 8.150 nan 0.000 0.491 153 T N -0.364 114.252 114.554 0.104 0.000 2.885 153 T HA 0.409 4.825 4.350 0.110 0.000 0.322 153 T C -1.186 173.602 174.700 0.146 0.000 1.387 153 T CA -0.423 61.730 62.100 0.088 0.000 1.041 153 T CB 1.046 69.946 68.868 0.054 0.000 1.287 153 T HN 0.684 nan 8.240 nan 0.000 0.491 154 V N 5.698 125.662 119.914 0.083 0.000 2.446 154 V HA 0.229 4.415 4.120 0.110 0.000 0.276 154 V C 0.885 177.037 176.094 0.097 0.000 1.030 154 V CA 0.354 62.690 62.300 0.060 0.000 1.033 154 V CB -0.166 31.650 31.823 -0.011 0.000 0.993 154 V HN 0.829 nan 8.190 nan 0.000 0.477 155 F N 3.598 123.562 119.950 0.024 0.000 2.720 155 F HA 0.494 5.093 4.527 0.120 0.000 0.301 155 F C 0.718 176.531 175.800 0.021 0.000 1.103 155 F CA -0.367 57.636 58.000 0.005 0.000 1.291 155 F CB 0.203 39.201 39.000 -0.003 0.000 1.086 155 F HN 0.309 nan 8.300 nan 0.000 0.592 156 R N 0.498 120.560 120.500 -0.730 0.000 2.628 156 R HA 0.433 4.839 4.340 0.110 0.000 0.288 156 R C -2.434 173.766 176.300 -0.166 0.000 0.980 156 R CA -0.682 55.144 56.100 -0.458 0.000 0.891 156 R CB 1.961 31.862 30.300 -0.666 0.000 1.188 156 R HN 0.237 nan 8.270 nan 0.000 0.450 157 Y N 2.669 122.851 120.300 -0.197 0.000 2.479 157 Y HA 0.177 4.793 4.550 0.109 0.000 0.338 157 Y C -0.273 175.569 175.900 -0.097 0.000 1.055 157 Y CA -0.576 57.443 58.100 -0.135 0.000 1.023 157 Y CB 1.754 40.152 38.460 -0.104 0.000 1.287 157 Y HN 0.927 nan 8.280 nan 0.000 0.447 158 N N 4.021 122.439 118.700 -0.469 0.000 2.701 158 N HA -0.373 4.433 4.740 0.110 0.000 0.252 158 N C -0.247 175.181 175.510 -0.137 0.000 1.002 158 N CA 1.164 54.046 53.050 -0.280 0.000 0.758 158 N CB -0.832 37.567 38.487 -0.146 0.000 0.937 158 N HN 0.806 nan 8.380 nan 0.000 0.538 159 N N -1.766 116.850 118.700 -0.141 0.000 2.800 159 N HA -0.229 4.578 4.740 0.110 0.000 0.250 159 N C -0.507 174.972 175.510 -0.051 0.000 1.078 159 N CA 1.089 54.084 53.050 -0.093 0.000 0.804 159 N CB -0.218 38.224 38.487 -0.075 0.000 1.135 159 N HN 0.429 nan 8.380 nan 0.000 0.565 160 R N 1.548 122.026 120.500 -0.036 0.000 2.387 160 R HA 0.392 4.798 4.340 0.110 0.000 0.314 160 R C -0.774 175.524 176.300 -0.003 0.000 0.958 160 R CA -0.660 55.438 56.100 -0.004 0.000 0.846 160 R CB 0.989 31.298 30.300 0.014 0.000 1.147 160 R HN 0.266 nan 8.270 nan 0.000 0.447 161 E N 4.033 124.248 120.200 0.025 0.000 2.313 161 E HA 0.174 4.590 4.350 0.110 0.000 0.276 161 E C -0.624 176.012 176.600 0.060 0.000 1.031 161 E CA -0.652 55.787 56.400 0.065 0.000 0.857 161 E CB 0.629 30.429 29.700 0.167 0.000 1.040 161 E HN 0.455 nan 8.360 nan 0.000 0.408 162 R N 4.615 125.153 120.500 0.063 0.000 2.460 162 R HA 0.383 4.789 4.340 0.110 0.000 0.303 162 R C -0.194 176.100 176.300 -0.011 0.000 0.968 162 R CA -0.827 55.281 56.100 0.014 0.000 0.889 162 R CB 0.354 30.646 30.300 -0.013 0.000 1.123 162 R HN 0.515 nan 8.270 nan 0.000 0.455 163 L N 2.723 123.873 121.223 -0.121 0.000 2.467 163 L HA 0.258 4.664 4.340 0.110 0.000 0.270 163 L C 0.584 177.282 176.870 -0.288 0.000 1.205 163 L CA -0.323 54.366 54.840 -0.252 0.000 0.828 163 L CB 0.146 42.009 42.059 -0.327 0.000 1.101 163 L HN 0.301 nan 8.230 nan 0.000 0.479 164 L N 2.567 123.499 121.223 -0.485 0.000 2.357 164 L HA 0.271 4.677 4.340 0.110 0.000 0.273 164 L C 0.946 177.312 176.870 -0.841 0.000 1.080 164 L CA -0.305 54.182 54.840 -0.588 0.000 0.803 164 L CB 0.998 42.690 42.059 -0.612 0.000 1.174 164 L HN 0.777 nan 8.230 nan 0.000 0.443 165 N N 1.082 119.505 118.700 -0.462 0.000 2.297 165 N HA -0.002 4.804 4.740 0.110 0.000 0.208 165 N C 0.284 175.752 175.510 -0.069 0.000 1.176 165 N CA -0.379 52.497 53.050 -0.290 0.000 0.882 165 N CB 0.968 39.363 38.487 -0.153 0.000 1.134 165 N HN 0.470 nan 8.380 nan 0.000 0.489 166 K N 1.691 122.068 120.400 -0.038 0.000 2.322 166 K HA 0.197 4.583 4.320 0.110 0.000 0.283 166 K C -0.406 176.295 176.600 0.168 0.000 1.042 166 K CA -0.254 56.061 56.287 0.046 0.000 0.958 166 K CB 0.924 33.433 32.500 0.016 0.000 0.984 166 K HN -0.017 nan 8.250 nan 0.000 0.473 167 M N 5.361 125.044 119.600 0.138 0.000 2.146 167 M HA 0.161 4.708 4.480 0.110 0.000 0.352 167 M C -0.276 176.068 176.300 0.073 0.000 1.343 167 M CA -0.490 54.884 55.300 0.123 0.000 1.115 167 M CB 0.207 32.843 32.600 0.059 0.000 1.657 167 M HN 0.853 nan 8.290 nan 0.000 0.471 168 C N 1.135 120.478 119.300 0.072 0.000 3.314 168 C HA 1.023 5.549 4.460 0.110 0.000 0.344 168 C C 0.257 175.270 174.990 0.038 0.000 1.461 168 C CA 0.192 59.235 59.018 0.042 0.000 1.249 168 C CB 1.068 28.830 27.740 0.038 0.000 1.632 168 C HN 1.126 nan 8.230 nan 0.000 0.452 169 G N 0.469 109.286 108.800 0.029 0.000 2.418 169 G HA2 0.366 4.393 3.960 0.110 0.000 0.206 169 G HA3 0.366 4.393 3.960 0.110 0.000 0.206 169 G C -0.629 174.295 174.900 0.040 0.000 1.202 169 G CA 0.067 45.191 45.100 0.039 0.000 1.061 169 G HN 1.774 nan 8.290 nan 0.000 0.563 170 T N 1.279 115.882 114.554 0.082 0.000 2.949 170 T HA 0.466 4.882 4.350 0.110 0.000 0.300 170 T C 1.174 175.990 174.700 0.193 0.000 0.988 170 T CA -0.445 61.727 62.100 0.120 0.000 0.993 170 T CB 1.607 70.536 68.868 0.102 0.000 0.984 170 T HN 0.614 nan 8.240 nan 0.000 0.442 171 L N 4.542 125.840 121.223 0.126 0.000 2.034 171 L HA -0.053 4.353 4.340 0.110 0.000 0.217 171 L C -0.645 176.308 176.870 0.138 0.000 1.077 171 L CA 1.932 56.830 54.840 0.097 0.000 0.769 171 L CB -1.697 40.398 42.059 0.061 0.000 0.890 171 L HN 0.469 nan 8.230 nan 0.000 0.435 172 P HA -0.149 nan 4.420 nan 0.000 0.222 172 P C 1.032 178.245 177.300 -0.146 0.000 1.147 172 P CA 1.364 64.453 63.100 -0.018 0.000 0.790 172 P CB -0.073 31.515 31.700 -0.187 0.000 0.780 173 Y N -2.298 118.101 120.300 0.166 0.000 2.478 173 Y HA 0.154 4.691 4.550 -0.022 0.000 0.261 173 Y C 1.212 177.301 175.900 0.315 0.000 1.127 173 Y CA -0.249 57.987 58.100 0.226 0.000 1.288 173 Y CB -0.053 38.481 38.460 0.123 0.000 1.084 173 Y HN -0.273 nan 8.280 nan 0.000 0.530 174 V N 1.213 121.288 119.914 0.267 0.000 2.649 174 V HA 0.551 4.737 4.120 0.110 0.000 0.292 174 V C 0.342 176.230 176.094 -0.343 0.000 1.055 174 V CA -1.011 61.304 62.300 0.026 0.000 1.023 174 V CB 0.868 32.675 31.823 -0.028 0.000 0.992 174 V HN 0.232 nan 8.190 nan 0.000 0.480 175 A N 8.209 130.651 122.820 -0.630 0.000 2.386 175 A HA 0.477 4.864 4.320 0.110 0.000 0.248 175 A C -1.132 175.858 177.584 -0.990 0.000 1.082 175 A CA -0.943 50.291 52.037 -1.339 0.000 0.789 175 A CB 0.118 18.661 19.000 -0.761 0.000 1.025 175 A HN 0.737 nan 8.150 nan 0.000 0.490 176 P HA -0.190 nan 4.420 nan 0.000 0.220 176 P C 0.972 177.997 177.300 -0.459 0.000 1.148 176 P CA 1.421 64.111 63.100 -0.684 0.000 0.803 176 P CB 0.088 31.419 31.700 -0.614 0.000 0.782 177 E N 0.727 120.666 120.200 -0.435 0.000 2.204 177 E HA -0.163 4.253 4.350 0.110 0.000 0.195 177 E C 1.898 178.219 176.600 -0.463 0.000 0.990 177 E CA 0.950 57.157 56.400 -0.322 0.000 0.821 177 E CB -1.229 28.346 29.700 -0.209 0.000 0.750 177 E HN 0.195 nan 8.360 nan 0.000 0.477 178 L N 0.984 121.780 121.223 -0.713 0.000 2.291 178 L HA 0.045 4.451 4.340 0.110 0.000 0.214 178 L C 2.018 178.632 176.870 -0.427 0.000 1.120 178 L CA 1.253 55.512 54.840 -0.969 0.000 0.799 178 L CB -0.986 40.439 42.059 -1.057 0.000 0.925 178 L HN 0.100 nan 8.230 nan 0.000 0.446 179 L N -0.855 120.170 121.223 -0.329 0.000 2.418 179 L HA 0.012 4.418 4.340 0.110 0.000 0.218 179 L C 2.105 178.896 176.870 -0.133 0.000 1.125 179 L CA 0.666 55.389 54.840 -0.196 0.000 0.835 179 L CB -0.306 41.636 42.059 -0.194 0.000 0.953 179 L HN 0.222 nan 8.230 nan 0.000 0.454 180 K N -0.842 119.475 120.400 -0.139 0.000 2.412 180 K HA 0.244 4.630 4.320 0.110 0.000 0.202 180 K C 0.289 176.873 176.600 -0.026 0.000 1.102 180 K CA -0.076 56.165 56.287 -0.076 0.000 1.027 180 K CB 0.880 33.330 32.500 -0.084 0.000 0.931 180 K HN 0.096 nan 8.250 nan 0.000 0.557 181 R N 0.168 120.670 120.500 0.004 0.000 2.711 181 R HA 0.338 4.744 4.340 0.110 0.000 0.284 181 R C 0.533 176.926 176.300 0.156 0.000 0.968 181 R CA -0.496 55.655 56.100 0.086 0.000 0.924 181 R CB 1.622 32.004 30.300 0.137 0.000 1.162 181 R HN -0.067 nan 8.270 nan 0.000 0.465 182 R N 0.769 121.330 120.500 0.101 0.000 2.119 182 R HA 0.009 4.415 4.340 0.110 0.000 0.222 182 R C -0.303 176.022 176.300 0.042 0.000 1.088 182 R CA 1.290 57.431 56.100 0.069 0.000 0.984 182 R CB 0.508 30.820 30.300 0.019 0.000 0.884 182 R HN 0.570 nan 8.270 nan 0.000 0.447 183 E N -0.936 119.282 120.200 0.031 0.000 2.356 183 E HA 0.312 4.728 4.350 0.110 0.000 0.275 183 E C -1.588 174.978 176.600 -0.056 0.000 0.904 183 E CA -0.781 55.517 56.400 -0.169 0.000 0.757 183 E CB 2.067 31.654 29.700 -0.188 0.000 1.232 183 E HN 0.050 nan 8.360 nan 0.000 0.442 184 F N -1.957 117.925 119.950 -0.112 0.000 2.668 184 F HA 0.451 5.047 4.527 0.115 0.000 0.309 184 F C -0.552 175.158 175.800 -0.149 0.000 1.117 184 F CA -1.204 56.731 58.000 -0.108 0.000 0.951 184 F CB 0.833 39.801 39.000 -0.053 0.000 1.323 184 F HN 0.298 nan 8.300 nan 0.000 0.451 185 H N 1.179 120.341 119.070 0.153 0.000 2.683 185 H HA 0.411 5.032 4.556 0.108 0.000 0.339 185 H C 0.695 176.052 175.328 0.048 0.000 1.081 185 H CA 0.610 56.689 56.048 0.052 0.000 1.432 185 H CB 1.980 31.763 29.762 0.034 0.000 1.462 185 H HN 0.952 nan 8.280 nan 0.000 0.557 186 A N 3.778 126.587 122.820 -0.019 0.000 1.898 186 A HA -0.144 4.243 4.320 0.110 0.000 0.216 186 A C 2.113 179.512 177.584 -0.308 0.000 1.181 186 A CA 1.325 53.244 52.037 -0.197 0.000 0.620 186 A CB -0.221 18.466 19.000 -0.523 0.000 0.819 186 A HN 0.805 nan 8.150 nan 0.000 0.442 187 E N -0.300 119.587 120.200 -0.522 0.000 2.077 187 E HA -0.140 4.276 4.350 0.110 0.000 0.193 187 E C -0.667 175.898 176.600 -0.058 0.000 0.989 187 E CA 1.429 57.523 56.400 -0.511 0.000 0.800 187 E CB -0.937 28.401 29.700 -0.603 0.000 0.746 187 E HN 0.483 nan 8.360 nan 0.000 0.452 188 P HA -0.122 nan 4.420 nan 0.000 0.220 188 P C 1.274 178.677 177.300 0.172 0.000 1.148 188 P CA 0.855 64.027 63.100 0.120 0.000 0.803 188 P CB 0.107 31.877 31.700 0.116 0.000 0.782 189 V N 0.341 120.330 119.914 0.125 0.000 2.307 189 V HA -0.209 3.977 4.120 0.110 0.000 0.245 189 V C 1.978 178.197 176.094 0.208 0.000 1.045 189 V CA 2.090 64.464 62.300 0.123 0.000 1.024 189 V CB -1.191 30.673 31.823 0.067 0.000 0.651 189 V HN 0.080 nan 8.190 nan 0.000 0.449 190 D N 0.127 120.645 120.400 0.196 0.000 2.144 190 D HA -0.130 4.576 4.640 0.110 0.000 0.199 190 D C 2.174 178.611 176.300 0.230 0.000 0.984 190 D CA 1.126 55.260 54.000 0.224 0.000 0.834 190 D CB -0.296 40.678 40.800 0.289 0.000 0.955 190 D HN 0.297 nan 8.370 nan 0.000 0.465 191 V N 0.898 120.964 119.914 0.253 0.000 2.287 191 V HA -0.216 3.970 4.120 0.110 0.000 0.248 191 V C 2.192 178.448 176.094 0.271 0.000 1.053 191 V CA 1.475 63.919 62.300 0.241 0.000 1.027 191 V CB -0.490 31.468 31.823 0.225 0.000 0.646 191 V HN 0.408 nan 8.190 nan 0.000 0.447 192 W N 1.614 122.997 121.300 0.139 0.000 2.333 192 W HA -0.270 4.494 4.660 0.174 0.000 0.316 192 W C 2.850 179.460 176.519 0.151 0.000 1.215 192 W CA 2.823 60.254 57.345 0.143 0.000 1.278 192 W CB -0.696 28.833 29.460 0.114 0.000 1.154 192 W HN 0.505 nan 8.180 nan 0.000 0.486 193 S N 0.341 116.319 115.700 0.464 0.000 2.382 193 S HA -0.239 4.297 4.470 0.110 0.000 0.228 193 S C 1.996 176.734 174.600 0.229 0.000 1.027 193 S CA 1.671 60.095 58.200 0.374 0.000 0.991 193 S CB -1.344 62.061 63.200 0.341 0.000 0.823 193 S HN 0.302 nan 8.310 nan 0.000 0.469 194 C N 1.900 121.314 119.300 0.190 0.000 2.413 194 C HA 0.081 4.607 4.460 0.110 0.000 0.277 194 C C 3.065 178.211 174.990 0.260 0.000 1.265 194 C CA 0.458 59.603 59.018 0.213 0.000 1.752 194 C CB -1.996 25.853 27.740 0.182 0.000 1.998 194 C HN 0.786 nan 8.230 nan 0.000 0.489 195 G N 0.653 109.519 108.800 0.109 0.000 2.418 195 G HA2 -0.120 3.906 3.960 0.110 0.000 0.217 195 G HA3 -0.120 3.906 3.960 0.110 0.000 0.217 195 G C 1.379 176.167 174.900 -0.186 0.000 1.158 195 G CA 0.685 45.745 45.100 -0.067 0.000 0.771 195 G HN 0.394 nan 8.290 nan 0.000 0.545 196 I N 0.898 121.339 120.570 -0.215 0.000 2.252 196 I HA -0.081 4.155 4.170 0.110 0.000 0.245 196 I C 2.969 179.010 176.117 -0.126 0.000 1.102 196 I CA 0.555 61.687 61.300 -0.280 0.000 1.385 196 I CB -1.178 36.659 38.000 -0.273 0.000 1.064 196 I HN 0.018 nan 8.210 nan 0.000 0.414 197 V N 1.102 121.068 119.914 0.087 0.000 2.282 197 V HA -0.299 3.888 4.120 0.110 0.000 0.249 197 V C 2.648 178.769 176.094 0.044 0.000 1.057 197 V CA 1.674 64.056 62.300 0.137 0.000 1.032 197 V CB -0.566 31.362 31.823 0.175 0.000 0.645 197 V HN 0.372 nan 8.190 nan 0.000 0.447 198 L N -0.372 120.877 121.223 0.044 0.000 2.012 198 L HA -0.244 4.162 4.340 0.110 0.000 0.210 198 L C 2.603 179.355 176.870 -0.196 0.000 1.073 198 L CA 2.441 57.233 54.840 -0.080 0.000 0.748 198 L CB -0.619 41.284 42.059 -0.261 0.000 0.891 198 L HN 0.433 nan 8.230 nan 0.000 0.431 199 T N -0.104 114.299 114.554 -0.251 0.000 2.684 199 T HA -0.221 4.196 4.350 0.110 0.000 0.267 199 T C 1.854 176.359 174.700 -0.324 0.000 1.036 199 T CA 1.427 63.319 62.100 -0.346 0.000 1.148 199 T CB -0.340 68.240 68.868 -0.480 0.000 0.863 199 T HN 0.557 nan 8.240 nan 0.000 0.436 200 A N 1.517 124.183 122.820 -0.256 0.000 1.877 200 A HA -0.054 4.332 4.320 0.110 0.000 0.216 200 A C 2.376 179.865 177.584 -0.160 0.000 1.186 200 A CA 1.591 53.503 52.037 -0.207 0.000 0.620 200 A CB -0.726 18.210 19.000 -0.106 0.000 0.822 200 A HN 0.457 nan 8.150 nan 0.000 0.443 201 M N -0.805 118.735 119.600 -0.101 0.000 2.106 201 M HA -0.149 4.397 4.480 0.110 0.000 0.259 201 M C 1.862 178.111 176.300 -0.085 0.000 1.068 201 M CA 1.494 56.761 55.300 -0.056 0.000 1.100 201 M CB -0.467 32.155 32.600 0.037 0.000 1.351 201 M HN 0.362 nan 8.290 nan 0.000 0.404 202 L N -1.499 119.637 121.223 -0.145 0.000 2.477 202 L HA 0.097 4.503 4.340 0.110 0.000 0.220 202 L C 2.118 178.880 176.870 -0.180 0.000 1.106 202 L CA 0.222 54.966 54.840 -0.160 0.000 0.851 202 L CB -0.213 41.711 42.059 -0.225 0.000 0.994 202 L HN 0.221 nan 8.230 nan 0.000 0.462 203 A N -1.126 121.561 122.820 -0.222 0.000 2.390 203 A HA 0.431 4.817 4.320 0.110 0.000 0.225 203 A C 1.573 179.024 177.584 -0.221 0.000 1.232 203 A CA 0.563 52.452 52.037 -0.247 0.000 0.964 203 A CB 0.314 19.095 19.000 -0.367 0.000 1.064 203 A HN 0.317 nan 8.150 nan 0.000 0.525 204 G N 0.571 109.247 108.800 -0.207 0.000 2.225 204 G HA2 -0.223 3.803 3.960 0.110 0.000 0.267 204 G HA3 -0.223 3.803 3.960 0.110 0.000 0.267 204 G C -0.140 174.635 174.900 -0.209 0.000 1.024 204 G CA 1.067 46.050 45.100 -0.195 0.000 0.784 204 G HN 1.393 nan 8.290 nan 0.000 0.507 205 E N -1.568 118.479 120.200 -0.255 0.000 2.401 205 E HA 0.655 5.071 4.350 0.110 0.000 0.280 205 E C -1.306 175.076 176.600 -0.363 0.000 1.039 205 E CA -1.439 54.800 56.400 -0.268 0.000 0.814 205 E CB 0.788 30.330 29.700 -0.263 0.000 1.275 205 E HN 0.048 nan 8.360 nan 0.000 0.448 206 L N 2.792 123.804 121.223 -0.352 0.000 2.307 206 L HA 0.368 4.774 4.340 0.110 0.000 0.282 206 L C -1.338 175.184 176.870 -0.581 0.000 1.051 206 L CA -2.556 51.999 54.840 -0.475 0.000 0.804 206 L CB 0.586 42.419 42.059 -0.377 0.000 1.197 206 L HN 0.654 nan 8.230 nan 0.000 0.431 207 P HA -0.050 nan 4.420 nan 0.000 0.222 207 P C -0.875 176.161 177.300 -0.439 0.000 1.153 207 P CA 0.893 63.447 63.100 -0.910 0.000 0.798 207 P CB 0.263 31.094 31.700 -1.448 0.000 0.796 208 W N -2.375 118.882 121.300 -0.072 0.000 3.153 208 W HA 0.366 5.106 4.660 0.133 0.000 0.316 208 W C 0.043 176.538 176.519 -0.041 0.000 1.255 208 W CA -0.847 56.497 57.345 -0.002 0.000 1.192 208 W CB -0.485 29.036 29.460 0.101 0.000 1.400 208 W HN -0.433 nan 8.180 nan 0.000 0.568 209 D N 0.775 121.326 120.400 0.253 0.000 2.144 209 D HA -0.121 4.585 4.640 0.110 0.000 0.199 209 D C 0.359 176.772 176.300 0.188 0.000 0.984 209 D CA 1.688 55.781 54.000 0.155 0.000 0.834 209 D CB 0.273 41.136 40.800 0.105 0.000 0.955 209 D HN 0.567 nan 8.370 nan 0.000 0.465 210 Q N -1.421 118.517 119.800 0.231 0.000 2.594 210 Q HA 0.331 4.737 4.340 0.110 0.000 0.278 210 Q C -3.082 172.769 176.000 -0.247 0.000 0.961 210 Q CA -1.635 54.212 55.803 0.073 0.000 0.844 210 Q CB 1.919 30.641 28.738 -0.026 0.000 1.475 210 Q HN -0.214 nan 8.270 nan 0.000 0.389 211 P HA 0.152 nan 4.420 nan 0.000 0.231 211 P C -0.884 175.849 177.300 -0.945 0.000 1.811 211 P CA 0.120 62.336 63.100 -1.473 0.000 1.051 211 P CB 0.239 31.096 31.700 -1.405 0.000 1.951 212 S N 0.768 116.195 115.700 -0.454 0.000 2.607 212 S HA 0.240 4.776 4.470 0.110 0.000 0.303 212 S C 0.965 175.592 174.600 0.046 0.000 1.086 212 S CA -0.555 57.557 58.200 -0.147 0.000 0.995 212 S CB 1.441 64.583 63.200 -0.096 0.000 1.084 212 S HN 0.159 nan 8.310 nan 0.000 0.507 213 D N 2.347 122.770 120.400 0.038 0.000 2.127 213 D HA -0.151 4.556 4.640 0.110 0.000 0.190 213 D C 2.063 178.386 176.300 0.039 0.000 1.000 213 D CA 2.035 56.061 54.000 0.043 0.000 0.839 213 D CB -0.594 40.214 40.800 0.013 0.000 0.955 213 D HN 0.624 nan 8.370 nan 0.000 0.446 214 S N -0.921 114.790 115.700 0.020 0.000 2.559 214 S HA -0.136 4.401 4.470 0.110 0.000 0.250 214 S C 0.917 175.542 174.600 0.042 0.000 0.977 214 S CA 0.099 58.312 58.200 0.023 0.000 0.958 214 S CB -0.619 62.587 63.200 0.009 0.000 0.751 214 S HN 0.310 nan 8.310 nan 0.000 0.534 215 C N 1.637 120.975 119.300 0.064 0.000 2.316 215 C HA 0.548 5.075 4.460 0.110 0.000 0.324 215 C C 1.442 176.511 174.990 0.132 0.000 1.226 215 C CA -0.741 58.335 59.018 0.096 0.000 1.450 215 C CB 0.780 28.574 27.740 0.090 0.000 2.123 215 C HN 0.616 nan 8.230 nan 0.000 0.454 216 Q N 2.759 122.630 119.800 0.120 0.000 2.045 216 Q HA -0.188 4.219 4.340 0.110 0.000 0.206 216 Q C 1.665 177.766 176.000 0.168 0.000 0.991 216 Q CA 2.454 58.328 55.803 0.117 0.000 0.851 216 Q CB 0.048 28.845 28.738 0.099 0.000 0.911 216 Q HN 0.891 nan 8.270 nan 0.000 0.418 217 E N -1.235 119.108 120.200 0.239 0.000 2.153 217 E HA -0.169 4.248 4.350 0.110 0.000 0.194 217 E C 1.615 178.511 176.600 0.493 0.000 0.988 217 E CA 1.127 57.742 56.400 0.357 0.000 0.811 217 E CB -0.413 29.523 29.700 0.394 0.000 0.746 217 E HN 0.444 nan 8.360 nan 0.000 0.466 218 Y N 1.051 121.470 120.300 0.198 0.000 2.200 218 Y HA -0.176 4.438 4.550 0.107 0.000 0.290 218 Y C 2.197 178.109 175.900 0.020 0.000 1.137 218 Y CA 1.359 59.389 58.100 -0.117 0.000 1.163 218 Y CB -0.322 37.817 38.460 -0.534 0.000 0.988 218 Y HN -0.066 nan 8.280 nan 0.000 0.518 219 S N 0.247 115.914 115.700 -0.055 0.000 2.368 219 S HA -0.199 4.337 4.470 0.110 0.000 0.225 219 S C 1.573 176.134 174.600 -0.065 0.000 1.030 219 S CA 1.401 59.532 58.200 -0.116 0.000 0.999 219 S CB -0.430 62.754 63.200 -0.027 0.000 0.844 219 S HN 0.527 nan 8.310 nan 0.000 0.459 220 D N 0.451 120.884 120.400 0.054 0.000 2.133 220 D HA -0.146 4.560 4.640 0.110 0.000 0.195 220 D C 1.448 177.796 176.300 0.079 0.000 0.997 220 D CA 0.851 54.901 54.000 0.083 0.000 0.840 220 D CB -0.291 40.607 40.800 0.162 0.000 0.947 220 D HN 0.588 nan 8.370 nan 0.000 0.452 221 W N 1.768 123.038 121.300 -0.050 0.000 2.409 221 W HA -0.105 4.649 4.660 0.158 0.000 0.299 221 W C 1.624 177.996 176.519 -0.246 0.000 1.203 221 W CA 0.798 58.050 57.345 -0.155 0.000 1.298 221 W CB -0.035 29.473 29.460 0.080 0.000 1.127 221 W HN -0.055 nan 8.180 nan 0.000 0.528 222 K N 0.504 120.659 120.400 -0.408 0.000 2.211 222 K HA -0.162 4.224 4.320 0.110 0.000 0.203 222 K C 1.566 177.951 176.600 -0.359 0.000 1.050 222 K CA 1.441 57.439 56.287 -0.481 0.000 0.945 222 K CB -0.248 31.999 32.500 -0.421 0.000 0.732 222 K HN 0.235 nan 8.250 nan 0.000 0.451 223 E N 0.585 120.631 120.200 -0.256 0.000 2.502 223 E HA -0.023 4.394 4.350 0.110 0.000 0.194 223 E C -0.454 176.031 176.600 -0.192 0.000 1.062 223 E CA 0.100 56.393 56.400 -0.179 0.000 0.867 223 E CB 0.160 29.804 29.700 -0.092 0.000 0.888 223 E HN 0.108 nan 8.360 nan 0.000 0.510 224 K N 0.280 120.494 120.400 -0.309 0.000 3.251 224 K HA -0.179 4.207 4.320 0.110 0.000 0.282 224 K C -0.710 175.798 176.600 -0.153 0.000 1.201 224 K CA 0.412 56.511 56.287 -0.313 0.000 0.827 224 K CB -1.287 31.044 32.500 -0.281 0.000 1.286 224 K HN 0.039 nan 8.250 nan 0.000 0.503 225 K N 1.232 121.548 120.400 -0.139 0.000 2.480 225 K HA 0.023 4.410 4.320 0.110 0.000 0.241 225 K C 1.140 177.587 176.600 -0.255 0.000 1.261 225 K CA 0.489 56.646 56.287 -0.217 0.000 1.193 225 K CB -0.016 32.312 32.500 -0.288 0.000 1.598 225 K HN 0.294 nan 8.250 nan 0.000 0.278 226 T N -2.482 112.043 114.554 -0.049 0.000 3.160 226 T HA -0.118 4.298 4.350 0.110 0.000 0.257 226 T C 1.586 176.386 174.700 0.167 0.000 1.147 226 T CA 0.228 62.410 62.100 0.136 0.000 1.064 226 T CB -0.447 68.525 68.868 0.173 0.000 0.949 226 T HN 0.551 nan 8.240 nan 0.000 0.526 227 Y N 0.873 121.276 120.300 0.172 0.000 2.509 227 Y HA 0.458 5.077 4.550 0.116 0.000 0.293 227 Y C 0.711 176.694 175.900 0.138 0.000 1.133 227 Y CA -1.030 57.145 58.100 0.125 0.000 1.283 227 Y CB -0.817 37.691 38.460 0.080 0.000 1.001 227 Y HN 0.149 nan 8.280 nan 0.000 0.555 228 L N 0.842 121.873 121.223 -0.319 0.000 2.479 228 L HA 0.100 4.506 4.340 0.110 0.000 0.248 228 L C 1.572 178.450 176.870 0.013 0.000 1.205 228 L CA -0.286 54.492 54.840 -0.103 0.000 0.817 228 L CB 0.179 42.141 42.059 -0.161 0.000 1.162 228 L HN 0.092 nan 8.230 nan 0.000 0.486 229 N N 0.691 119.351 118.700 -0.066 0.000 2.080 229 N HA -0.079 4.728 4.740 0.110 0.000 0.189 229 N C -1.025 174.293 175.510 -0.320 0.000 1.036 229 N CA 1.383 54.345 53.050 -0.146 0.000 0.846 229 N CB -0.957 37.452 38.487 -0.130 0.000 1.015 229 N HN 0.343 nan 8.380 nan 0.000 0.423 230 P HA -0.102 nan 4.420 nan 0.000 0.214 230 P C 0.996 177.844 177.300 -0.754 0.000 1.163 230 P CA 1.556 64.098 63.100 -0.931 0.000 0.889 230 P CB -0.420 30.278 31.700 -1.670 0.000 0.790 231 W N 1.345 122.573 121.300 -0.120 0.000 2.436 231 W HA -0.017 4.688 4.660 0.075 0.000 0.284 231 W C 2.198 178.682 176.519 -0.057 0.000 1.225 231 W CA 0.656 57.948 57.345 -0.089 0.000 1.271 231 W CB -0.996 28.474 29.460 0.017 0.000 1.114 231 W HN 0.047 nan 8.180 nan 0.000 0.559 232 K N 1.039 121.491 120.400 0.086 0.000 2.365 232 K HA 0.022 4.408 4.320 0.110 0.000 0.199 232 K C 1.350 177.956 176.600 0.009 0.000 1.045 232 K CA 1.054 57.385 56.287 0.074 0.000 0.962 232 K CB -0.317 32.235 32.500 0.087 0.000 0.759 232 K HN 0.074 nan 8.250 nan 0.000 0.469 233 K N 0.553 120.920 120.400 -0.055 0.000 2.444 233 K HA 0.167 4.554 4.320 0.110 0.000 0.193 233 K C 1.438 177.991 176.600 -0.079 0.000 1.024 233 K CA 0.303 56.543 56.287 -0.078 0.000 1.077 233 K CB 0.153 32.575 32.500 -0.130 0.000 0.833 233 K HN 0.223 nan 8.250 nan 0.000 0.517 234 I N -0.091 120.443 120.570 -0.059 0.000 2.685 234 I HA 0.008 4.244 4.170 0.110 0.000 0.251 234 I C -0.222 175.850 176.117 -0.075 0.000 1.102 234 I CA 0.139 61.384 61.300 -0.091 0.000 1.442 234 I CB 0.186 38.123 38.000 -0.106 0.000 1.194 234 I HN 0.143 nan 8.210 nan 0.000 0.448 235 D N -0.670 119.715 120.400 -0.025 0.000 10.625 235 D HA -0.164 4.543 4.640 0.110 0.000 0.295 235 D C 0.834 177.112 176.300 -0.037 0.000 3.067 235 D CA 0.620 54.604 54.000 -0.026 0.000 2.855 235 D CB 0.097 40.872 40.800 -0.041 0.000 1.161 235 D HN 0.233 nan 8.370 nan 0.000 0.906 236 S N 2.218 117.920 115.700 0.004 0.000 2.387 236 S HA 0.044 4.580 4.470 0.110 0.000 0.226 236 S C 2.106 176.716 174.600 0.016 0.000 1.026 236 S CA 1.455 59.671 58.200 0.027 0.000 0.972 236 S CB -0.203 63.023 63.200 0.043 0.000 0.814 236 S HN 0.800 nan 8.310 nan 0.000 0.477 237 A N 3.422 126.252 122.820 0.016 0.000 1.841 237 A HA 0.136 4.522 4.320 0.110 0.000 0.214 237 A C 0.413 177.934 177.584 -0.105 0.000 1.195 237 A CA 1.287 53.360 52.037 0.060 0.000 0.611 237 A CB -1.651 17.473 19.000 0.207 0.000 0.835 237 A HN 0.600 nan 8.150 nan 0.000 0.443 238 P HA -0.130 nan 4.420 nan 0.000 0.218 238 P C 1.740 178.776 177.300 -0.440 0.000 1.149 238 P CA 0.751 63.287 63.100 -0.939 0.000 0.817 238 P CB -0.141 30.669 31.700 -1.484 0.000 0.785 239 L N -0.513 120.570 121.223 -0.233 0.000 2.083 239 L HA -0.131 4.275 4.340 0.110 0.000 0.209 239 L C 2.465 179.353 176.870 0.029 0.000 1.083 239 L CA 1.645 56.438 54.840 -0.079 0.000 0.752 239 L CB -0.783 41.289 42.059 0.022 0.000 0.899 239 L HN -0.047 nan 8.230 nan 0.000 0.433 240 A N -0.254 122.613 122.820 0.079 0.000 1.933 240 A HA -0.253 4.133 4.320 0.110 0.000 0.218 240 A C 2.106 179.764 177.584 0.123 0.000 1.175 240 A CA 1.738 53.867 52.037 0.154 0.000 0.628 240 A CB -0.618 18.445 19.000 0.105 0.000 0.814 240 A HN 0.447 nan 8.150 nan 0.000 0.444 241 L N -0.328 120.925 121.223 0.050 0.000 2.056 241 L HA -0.049 4.357 4.340 0.110 0.000 0.207 241 L C 2.215 179.100 176.870 0.024 0.000 1.078 241 L CA 1.590 56.466 54.840 0.060 0.000 0.749 241 L CB -0.467 41.635 42.059 0.072 0.000 0.901 241 L HN 0.377 nan 8.230 nan 0.000 0.433 242 L N -0.986 120.197 121.223 -0.067 0.000 2.079 242 L HA -0.273 4.133 4.340 0.110 0.000 0.210 242 L C 2.470 179.371 176.870 0.052 0.000 1.081 242 L CA 1.540 56.325 54.840 -0.093 0.000 0.752 242 L CB -0.797 41.151 42.059 -0.186 0.000 0.896 242 L HN 0.417 nan 8.230 nan 0.000 0.433 243 H N -0.297 118.876 119.070 0.171 0.000 2.457 243 H HA -0.147 4.482 4.556 0.121 0.000 0.297 243 H C 2.074 177.464 175.328 0.104 0.000 1.092 243 H CA 1.250 57.388 56.048 0.151 0.000 1.309 243 H CB 0.205 29.958 29.762 -0.015 0.000 1.382 243 H HN 0.239 nan 8.280 nan 0.000 0.535 244 K N -0.369 120.150 120.400 0.198 0.000 2.314 244 K HA 0.070 4.456 4.320 0.110 0.000 0.198 244 K C 1.598 178.289 176.600 0.152 0.000 1.045 244 K CA 0.479 56.858 56.287 0.152 0.000 0.988 244 K CB 0.563 33.138 32.500 0.125 0.000 0.783 244 K HN 0.285 nan 8.250 nan 0.000 0.484 245 I N 0.800 121.446 120.570 0.127 0.000 2.494 245 I HA -0.110 4.126 4.170 0.110 0.000 0.250 245 I C 0.982 177.146 176.117 0.078 0.000 1.112 245 I CA 0.713 62.075 61.300 0.104 0.000 1.438 245 I CB 0.171 38.196 38.000 0.042 0.000 1.111 245 I HN 0.002 nan 8.210 nan 0.000 0.431 246 L N 2.390 123.623 121.223 0.016 0.000 2.727 246 L HA 0.182 4.589 4.340 0.110 0.000 0.237 246 L C -0.432 176.711 176.870 0.454 0.000 1.370 246 L CA -0.300 54.470 54.840 -0.116 0.000 1.248 246 L CB -0.292 41.570 42.059 -0.329 0.000 1.556 246 L HN -0.041 nan 8.230 nan 0.000 0.420 247 V N 0.548 120.738 119.914 0.459 0.000 2.439 247 V HA 0.035 4.221 4.120 0.110 0.000 0.282 247 V C 1.326 177.713 176.094 0.488 0.000 1.039 247 V CA -0.200 62.339 62.300 0.397 0.000 0.913 247 V CB 1.927 33.892 31.823 0.237 0.000 0.983 247 V HN 0.534 nan 8.190 nan 0.000 0.460 248 E N 4.245 124.669 120.200 0.374 0.000 2.106 248 E HA -0.157 4.259 4.350 0.110 0.000 0.192 248 E C 1.048 177.734 176.600 0.143 0.000 0.984 248 E CA 0.562 57.134 56.400 0.287 0.000 0.806 248 E CB 0.118 29.947 29.700 0.216 0.000 0.750 248 E HN 0.721 nan 8.360 nan 0.000 0.458 249 N N 1.195 119.970 118.700 0.126 0.000 2.405 249 N HA 0.009 4.816 4.740 0.110 0.000 0.260 249 N C -1.875 173.699 175.510 0.107 0.000 1.152 249 N CA -1.721 51.381 53.050 0.087 0.000 0.948 249 N CB 1.355 39.882 38.487 0.067 0.000 1.111 249 N HN -0.023 nan 8.380 nan 0.000 0.485 250 P HA -0.063 nan 4.420 nan 0.000 0.222 250 P C 0.551 177.905 177.300 0.089 0.000 1.147 250 P CA 0.943 64.108 63.100 0.108 0.000 0.790 250 P CB 0.302 32.063 31.700 0.103 0.000 0.780 251 S N -0.106 115.638 115.700 0.072 0.000 2.461 251 S HA 0.090 4.626 4.470 0.110 0.000 0.228 251 S C 1.959 176.587 174.600 0.046 0.000 1.005 251 S CA 0.895 59.120 58.200 0.042 0.000 0.942 251 S CB -0.453 62.770 63.200 0.038 0.000 0.776 251 S HN 0.205 nan 8.310 nan 0.000 0.514 252 A N 1.090 123.948 122.820 0.064 0.000 2.308 252 A HA 0.245 4.632 4.320 0.110 0.000 0.217 252 A C 0.975 178.612 177.584 0.088 0.000 1.216 252 A CA -0.269 51.806 52.037 0.063 0.000 0.864 252 A CB -0.070 18.965 19.000 0.058 0.000 0.902 252 A HN 0.329 nan 8.150 nan 0.000 0.499 253 R N 0.473 121.041 120.500 0.113 0.000 2.490 253 R HA 0.378 4.784 4.340 0.110 0.000 0.280 253 R C -0.095 176.276 176.300 0.119 0.000 1.077 253 R CA -0.448 55.742 56.100 0.150 0.000 1.065 253 R CB 0.316 30.740 30.300 0.206 0.000 1.003 253 R HN 0.396 nan 8.270 nan 0.000 0.470 254 I N 3.462 124.106 120.570 0.123 0.000 2.872 254 I HA -0.068 4.168 4.170 0.110 0.000 0.291 254 I C 0.436 176.615 176.117 0.103 0.000 1.216 254 I CA 0.587 61.948 61.300 0.103 0.000 1.424 254 I CB 0.824 38.890 38.000 0.109 0.000 1.351 254 I HN 0.855 nan 8.210 nan 0.000 0.592 255 T N 4.066 118.667 114.554 0.078 0.000 2.884 255 T HA 0.384 4.800 4.350 0.110 0.000 0.277 255 T C 1.288 176.032 174.700 0.073 0.000 0.976 255 T CA -0.673 61.474 62.100 0.078 0.000 0.956 255 T CB 1.278 70.180 68.868 0.056 0.000 1.113 255 T HN 0.536 nan 8.240 nan 0.000 0.554 256 I N 0.822 121.438 120.570 0.077 0.000 2.202 256 I HA -0.005 4.231 4.170 0.110 0.000 0.242 256 I C -0.731 175.384 176.117 -0.004 0.000 1.091 256 I CA 0.641 61.968 61.300 0.044 0.000 1.368 256 I CB -1.336 36.700 38.000 0.061 0.000 1.058 256 I HN 0.489 nan 8.210 nan 0.000 0.410 257 P HA -0.197 nan 4.420 nan 0.000 0.216 257 P C 0.936 178.224 177.300 -0.021 0.000 1.154 257 P CA 1.617 64.715 63.100 -0.004 0.000 0.865 257 P CB -0.042 31.669 31.700 0.018 0.000 0.789 258 D N -1.374 119.026 120.400 0.000 0.000 2.194 258 D HA -0.028 4.678 4.640 0.110 0.000 0.204 258 D C 1.986 178.281 176.300 -0.009 0.000 0.964 258 D CA 0.663 54.666 54.000 0.006 0.000 0.846 258 D CB -0.532 40.287 40.800 0.032 0.000 0.962 258 D HN 0.200 nan 8.370 nan 0.000 0.490 259 I N 0.947 121.505 120.570 -0.021 0.000 2.208 259 I HA -0.273 3.963 4.170 0.110 0.000 0.245 259 I C 2.115 178.020 176.117 -0.354 0.000 1.097 259 I CA 1.198 62.465 61.300 -0.055 0.000 1.363 259 I CB -0.145 37.874 38.000 0.032 0.000 1.051 259 I HN -0.100 nan 8.210 nan 0.000 0.413 260 K N 0.582 120.720 120.400 -0.437 0.000 2.442 260 K HA -0.127 4.259 4.320 0.110 0.000 0.198 260 K C 1.647 178.138 176.600 -0.183 0.000 1.044 260 K CA 0.908 56.853 56.287 -0.570 0.000 0.948 260 K CB 0.042 32.378 32.500 -0.273 0.000 0.762 260 K HN 0.294 nan 8.250 nan 0.000 0.472 261 K N 0.502 120.859 120.400 -0.073 0.000 2.358 261 K HA 0.003 4.389 4.320 0.110 0.000 0.197 261 K C -0.135 176.513 176.600 0.081 0.000 1.025 261 K CA -0.094 56.208 56.287 0.025 0.000 1.104 261 K CB 0.365 32.879 32.500 0.023 0.000 0.855 261 K HN 0.129 nan 8.250 nan 0.000 0.531 262 D N 0.717 121.181 120.400 0.108 0.000 2.372 262 D HA -0.024 4.682 4.640 0.110 0.000 0.243 262 D C 1.219 177.666 176.300 0.245 0.000 1.121 262 D CA -0.099 54.013 54.000 0.185 0.000 0.898 262 D CB 1.039 41.981 40.800 0.235 0.000 1.202 262 D HN -0.071 nan 8.370 nan 0.000 0.428 263 R N 2.859 123.488 120.500 0.215 0.000 2.066 263 R HA -0.136 4.270 4.340 0.110 0.000 0.232 263 R C 1.737 178.187 176.300 0.249 0.000 1.131 263 R CA 1.125 57.343 56.100 0.196 0.000 0.955 263 R CB -0.427 29.964 30.300 0.152 0.000 0.851 263 R HN 0.782 nan 8.270 nan 0.000 0.432 264 W N 0.614 121.983 121.300 0.115 0.000 2.358 264 W HA -0.244 4.479 4.660 0.105 0.000 0.303 264 W C 1.841 178.449 176.519 0.149 0.000 1.208 264 W CA 1.631 59.032 57.345 0.094 0.000 1.274 264 W CB -0.660 28.827 29.460 0.046 0.000 1.138 264 W HN 0.179 nan 8.180 nan 0.000 0.515 265 Y N 1.523 121.941 120.300 0.195 0.000 2.181 265 Y HA -0.306 4.303 4.550 0.097 0.000 0.284 265 Y C 1.800 177.725 175.900 0.041 0.000 1.179 265 Y CA 2.439 60.599 58.100 0.101 0.000 1.179 265 Y CB -0.540 38.089 38.460 0.281 0.000 0.973 265 Y HN -0.053 nan 8.280 nan 0.000 0.519 266 N N 0.390 119.191 118.700 0.168 0.000 2.235 266 N HA 0.019 4.825 4.740 0.110 0.000 0.209 266 N C -0.350 175.145 175.510 -0.024 0.000 1.122 266 N CA 0.086 53.179 53.050 0.072 0.000 0.845 266 N CB 0.198 38.764 38.487 0.132 0.000 1.004 266 N HN 0.252 nan 8.380 nan 0.000 0.499 267 K N 2.460 122.795 120.400 -0.109 0.000 2.297 267 K HA 0.219 4.605 4.320 0.110 0.000 0.286 267 K C -2.544 173.973 176.600 -0.138 0.000 1.053 267 K CA -1.512 54.714 56.287 -0.101 0.000 0.940 267 K CB 0.851 33.290 32.500 -0.101 0.000 1.019 267 K HN -0.154 nan 8.250 nan 0.000 0.475 268 P HA 0.106 nan 4.420 nan 0.000 0.276 268 P C -1.097 176.158 177.300 -0.075 0.000 1.243 268 P CA 0.037 63.093 63.100 -0.074 0.000 0.768 268 P CB 0.575 32.249 31.700 -0.043 0.000 0.856 269 L N 2.426 123.593 121.223 -0.092 0.000 2.381 269 L HA 0.473 4.879 4.340 0.110 0.000 0.268 269 L C 0.867 177.700 176.870 -0.061 0.000 0.997 269 L CA -1.159 53.635 54.840 -0.076 0.000 0.818 269 L CB 2.292 44.285 42.059 -0.109 0.000 1.310 269 L HN 0.260 nan 8.230 nan 0.000 0.416 270 K N 0.000 120.377 120.400 -0.039 0.000 2.780 270 K HA 0.000 4.386 4.320 0.110 0.000 0.191 270 K CA 0.000 56.267 56.287 -0.034 0.000 0.838 270 K CB 0.000 32.489 32.500 -0.019 0.000 1.064 270 K HN 0.000 nan 8.250 nan 0.000 0.543