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 1nbq_1_B DATA FIRST_RESID 26 DATA SEQUENCE MGSVTVHSSE PEVRIPENNP VKLScAYSGF SSPRVEWKFD QGDTTRLVCY DATA SEQUENCE NNKITASYED RVTFLPTGIT FKSVTREDTG TYTcMVSEEG GNSYGEVKVK DATA SEQUENCE LIVLVPPSKP TVNIPSSATI GNRAVLTcSE QDGSPPSEYT WFKDGIVMPT DATA SEQUENCE NPKSTRAFSN SSYVLNPTTG ELVFDPLSAS DTGEYScEAR NGYGTPMTSN DATA SEQUENCE AVRMEAVE 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 26 M HA 0.000 nan 4.480 nan 0.000 0.227 26 M C 0.000 176.273 176.300 -0.045 0.000 1.140 26 M CA 0.000 55.287 55.300 -0.022 0.000 0.988 26 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 27 G N 0.406 109.157 108.800 -0.082 0.000 2.735 27 G HA2 0.593 4.590 3.960 0.061 0.000 0.301 27 G HA3 0.593 4.590 3.960 0.061 0.000 0.301 27 G C -1.425 173.395 174.900 -0.134 0.000 1.279 27 G CA -0.372 44.670 45.100 -0.096 0.000 1.019 27 G HN 0.563 nan 8.290 nan 0.000 0.497 28 S N -0.508 115.114 115.700 -0.132 0.000 2.422 28 S HA 0.534 5.040 4.470 0.061 0.000 0.298 28 S C 0.092 174.573 174.600 -0.199 0.000 1.118 28 S CA -0.546 57.573 58.200 -0.135 0.000 1.083 28 S CB -0.063 63.082 63.200 -0.092 0.000 0.971 28 S HN 1.234 nan 8.310 nan 0.000 0.478 29 V N 2.476 122.236 119.914 -0.257 0.000 3.103 29 V HA 0.945 5.102 4.120 0.061 0.000 0.318 29 V C -0.033 175.956 176.094 -0.174 0.000 1.114 29 V CA -0.658 61.425 62.300 -0.361 0.000 1.020 29 V CB 1.526 32.826 31.823 -0.871 0.000 1.085 29 V HN 0.744 nan 8.190 nan 0.000 0.446 30 T N 0.642 115.148 114.554 -0.080 0.000 2.912 30 T HA 0.732 5.119 4.350 0.061 0.000 0.299 30 T C -1.660 173.168 174.700 0.213 0.000 1.052 30 T CA -0.323 61.809 62.100 0.053 0.000 0.996 30 T CB 1.618 70.505 68.868 0.031 0.000 1.070 30 T HN 1.102 nan 8.240 nan 0.000 0.465 31 V N 7.014 127.040 119.914 0.186 0.000 2.577 31 V HA 0.541 4.698 4.120 0.061 0.000 0.294 31 V C -0.752 175.436 176.094 0.157 0.000 1.052 31 V CA -0.800 61.610 62.300 0.183 0.000 0.891 31 V CB 1.410 33.279 31.823 0.077 0.000 1.017 31 V HN 1.072 nan 8.190 nan 0.000 0.436 32 H N 2.057 121.145 119.070 0.031 0.000 2.977 32 H HA 0.798 5.389 4.556 0.059 0.000 0.350 32 H C -1.594 173.749 175.328 0.024 0.000 1.238 32 H CA -0.787 55.270 56.048 0.015 0.000 1.124 32 H CB 2.289 32.062 29.762 0.019 0.000 1.866 32 H HN 0.520 nan 8.280 nan 0.000 0.550 33 S N 0.336 115.940 115.700 -0.160 0.000 2.594 33 S HA 0.306 4.812 4.470 0.061 0.000 0.296 33 S C 0.567 175.113 174.600 -0.091 0.000 1.124 33 S CA -0.037 58.044 58.200 -0.199 0.000 1.011 33 S CB 1.172 64.354 63.200 -0.030 0.000 1.016 33 S HN 0.656 nan 8.310 nan 0.000 0.485 34 S N 3.121 118.746 115.700 -0.124 0.000 2.387 34 S HA -0.124 4.383 4.470 0.061 0.000 0.230 34 S C 0.783 175.392 174.600 0.015 0.000 1.035 34 S CA 1.265 59.466 58.200 0.001 0.000 1.014 34 S CB -0.302 62.895 63.200 -0.005 0.000 0.836 34 S HN 0.745 nan 8.310 nan 0.000 0.466 35 E N 1.888 122.087 120.200 -0.002 0.000 2.751 35 E HA 0.252 4.639 4.350 0.061 0.000 0.219 35 E C -1.710 174.898 176.600 0.013 0.000 1.060 35 E CA -2.834 53.566 56.400 0.001 0.000 0.893 35 E CB 0.609 30.296 29.700 -0.022 0.000 1.300 35 E HN 0.109 nan 8.360 nan 0.000 0.433 36 P HA -0.178 nan 4.420 nan 0.000 0.219 36 P C -0.548 176.770 177.300 0.029 0.000 1.144 36 P CA 1.078 64.199 63.100 0.035 0.000 0.806 36 P CB 0.439 32.160 31.700 0.036 0.000 0.771 37 E N -0.555 119.652 120.200 0.011 0.000 2.874 37 E HA 0.253 4.640 4.350 0.061 0.000 0.320 37 E C -0.821 175.764 176.600 -0.024 0.000 1.141 37 E CA -0.513 55.888 56.400 0.001 0.000 0.774 37 E CB 1.672 31.372 29.700 0.001 0.000 1.542 37 E HN -0.180 nan 8.360 nan 0.000 0.380 38 V N 1.827 121.715 119.914 -0.044 0.000 3.051 38 V HA 0.303 4.460 4.120 0.061 0.000 0.306 38 V C 0.463 176.503 176.094 -0.091 0.000 1.083 38 V CA 0.183 62.432 62.300 -0.085 0.000 1.104 38 V CB 0.893 32.630 31.823 -0.144 0.000 1.027 38 V HN 0.515 nan 8.190 nan 0.000 0.483 39 R N 2.941 123.376 120.500 -0.107 0.000 2.508 39 R HA 0.687 5.064 4.340 0.061 0.000 0.283 39 R C -1.507 174.706 176.300 -0.145 0.000 1.120 39 R CA -0.486 55.541 56.100 -0.122 0.000 0.958 39 R CB 2.003 32.237 30.300 -0.109 0.000 1.215 39 R HN 0.703 nan 8.270 nan 0.000 0.427 40 I N 3.682 124.151 120.570 -0.169 0.000 2.785 40 I HA 0.406 4.613 4.170 0.061 0.000 0.293 40 I C -2.878 173.130 176.117 -0.181 0.000 1.446 40 I CA -2.266 58.933 61.300 -0.167 0.000 1.028 40 I CB 3.416 41.329 38.000 -0.144 0.000 1.349 40 I HN 0.354 nan 8.210 nan 0.000 0.438 41 P HA 0.199 nan 4.420 nan 0.000 0.276 41 P C -1.281 175.999 177.300 -0.033 0.000 1.252 41 P CA -0.269 62.748 63.100 -0.139 0.000 0.802 41 P CB 0.515 32.157 31.700 -0.096 0.000 1.035 42 E N 1.567 121.780 120.200 0.022 0.000 2.653 42 E HA -0.192 4.195 4.350 0.061 0.000 0.264 42 E C 0.514 177.133 176.600 0.032 0.000 0.949 42 E CA 0.859 57.279 56.400 0.034 0.000 0.953 42 E CB -0.342 29.392 29.700 0.057 0.000 0.925 42 E HN 0.393 nan 8.360 nan 0.000 0.475 43 N N 1.453 120.170 118.700 0.029 0.000 2.924 43 N HA -0.221 4.556 4.740 0.061 0.000 0.210 43 N C -0.815 174.710 175.510 0.026 0.000 0.902 43 N CA 1.134 54.203 53.050 0.030 0.000 1.061 43 N CB -0.948 37.557 38.487 0.029 0.000 0.985 43 N HN 0.554 nan 8.380 nan 0.000 0.600 44 N N 2.143 120.851 118.700 0.013 0.000 2.525 44 N HA 0.292 5.069 4.740 0.061 0.000 0.271 44 N C -2.462 173.051 175.510 0.005 0.000 1.194 44 N CA -0.523 52.529 53.050 0.004 0.000 0.964 44 N CB 0.685 39.164 38.487 -0.013 0.000 1.126 44 N HN 0.136 nan 8.380 nan 0.000 0.452 45 P HA 0.257 nan 4.420 nan 0.000 0.276 45 P C -0.646 176.635 177.300 -0.031 0.000 1.252 45 P CA -0.333 62.787 63.100 0.035 0.000 0.802 45 P CB 0.985 32.708 31.700 0.039 0.000 1.035 46 V N 0.380 120.258 119.914 -0.060 0.000 3.000 46 V HA 0.366 4.523 4.120 0.061 0.000 0.300 46 V C -1.263 174.710 176.094 -0.201 0.000 1.251 46 V CA -0.793 61.403 62.300 -0.173 0.000 0.972 46 V CB 2.116 33.770 31.823 -0.283 0.000 1.065 46 V HN 0.446 nan 8.190 nan 0.000 0.431 47 K N 5.415 125.713 120.400 -0.170 0.000 2.123 47 K HA 0.709 5.066 4.320 0.061 0.000 0.259 47 K C -1.620 174.845 176.600 -0.224 0.000 0.960 47 K CA -0.757 55.437 56.287 -0.155 0.000 0.872 47 K CB 1.619 34.063 32.500 -0.092 0.000 1.079 47 K HN 0.701 nan 8.250 nan 0.000 0.440 48 L N 3.766 124.836 121.223 -0.256 0.000 2.319 48 L HA 0.282 4.659 4.340 0.061 0.000 0.281 48 L C -0.261 176.585 176.870 -0.041 0.000 1.005 48 L CA -0.802 53.896 54.840 -0.236 0.000 0.828 48 L CB 1.828 43.581 42.059 -0.510 0.000 1.227 48 L HN 0.786 nan 8.230 nan 0.000 0.415 49 S N 1.114 116.844 115.700 0.050 0.000 2.610 49 S HA 0.517 5.024 4.470 0.061 0.000 0.273 49 S C -0.292 174.418 174.600 0.185 0.000 1.274 49 S CA -0.741 57.509 58.200 0.082 0.000 1.023 49 S CB 1.996 65.190 63.200 -0.010 0.000 0.962 49 S HN 0.721 nan 8.310 nan 0.000 0.523 50 c N 2.108 120.772 118.600 0.107 0.000 3.226 50 c HA 0.651 5.257 4.570 0.061 0.000 0.365 50 c C -0.310 173.766 174.090 -0.023 0.000 1.027 50 c CA -0.251 56.075 56.329 -0.004 0.000 1.319 50 c CB -0.877 41.612 42.510 -0.036 0.000 1.718 50 c HN 1.171 nan 8.230 nan 0.000 0.554 51 A N 5.531 128.307 122.820 -0.073 0.000 2.260 51 A HA 0.801 5.158 4.320 0.061 0.000 0.314 51 A C -0.820 176.907 177.584 0.238 0.000 1.257 51 A CA -0.398 51.691 52.037 0.086 0.000 0.871 51 A CB 0.430 19.419 19.000 -0.017 0.000 1.166 51 A HN 1.409 nan 8.150 nan 0.000 0.522 52 Y N 0.516 120.845 120.300 0.048 0.000 2.536 52 Y HA 0.845 5.432 4.550 0.062 0.000 0.347 52 Y C -0.184 175.834 175.900 0.197 0.000 1.000 52 Y CA -0.873 57.311 58.100 0.139 0.000 1.051 52 Y CB 1.864 40.365 38.460 0.069 0.000 1.259 52 Y HN 0.678 nan 8.280 nan 0.000 0.468 53 S N 1.052 116.765 115.700 0.021 0.000 2.543 53 S HA 0.610 5.117 4.470 0.061 0.000 0.273 53 S C -0.054 174.478 174.600 -0.114 0.000 1.152 53 S CA 0.084 58.208 58.200 -0.127 0.000 0.910 53 S CB 1.092 64.241 63.200 -0.084 0.000 1.105 53 S HN 1.998 nan 8.310 nan 0.000 0.465 54 G N 2.249 110.950 108.800 -0.165 0.000 2.227 54 G HA2 -0.068 3.929 3.960 0.061 0.000 0.168 54 G HA3 -0.068 3.929 3.960 0.061 0.000 0.168 54 G C -0.376 174.330 174.900 -0.325 0.000 1.006 54 G CA -0.408 44.522 45.100 -0.283 0.000 0.684 54 G HN 0.664 nan 8.290 nan 0.000 0.489 55 F N 2.043 121.927 119.950 -0.110 0.000 2.420 55 F HA 0.514 5.074 4.527 0.055 0.000 0.342 55 F C 1.606 177.387 175.800 -0.032 0.000 1.113 55 F CA -0.009 57.968 58.000 -0.037 0.000 1.059 55 F CB 2.096 41.117 39.000 0.036 0.000 1.128 55 F HN 0.075 nan 8.300 nan 0.000 0.475 56 S N -0.112 115.705 115.700 0.195 0.000 2.421 56 S HA 0.060 4.567 4.470 0.061 0.000 0.224 56 S C 0.587 175.263 174.600 0.126 0.000 1.035 56 S CA 0.114 58.384 58.200 0.117 0.000 0.953 56 S CB 0.084 63.328 63.200 0.075 0.000 0.810 56 S HN 0.392 nan 8.310 nan 0.000 0.497 57 S N 3.245 119.038 115.700 0.154 0.000 2.204 57 S HA 0.433 4.940 4.470 0.061 0.000 0.147 57 S C -2.907 171.774 174.600 0.134 0.000 1.711 57 S CA -0.999 57.274 58.200 0.121 0.000 1.274 57 S CB 1.605 64.858 63.200 0.088 0.000 1.257 57 S HN 0.405 nan 8.310 nan 0.000 0.404 58 P HA 0.353 nan 4.420 nan 0.000 0.284 58 P C -0.810 176.470 177.300 -0.033 0.000 1.258 58 P CA -0.709 62.413 63.100 0.037 0.000 0.824 58 P CB 0.952 32.685 31.700 0.056 0.000 1.038 59 R N 2.166 122.599 120.500 -0.113 0.000 2.287 59 R HA 0.391 4.768 4.340 0.061 0.000 0.316 59 R C -0.868 175.317 176.300 -0.191 0.000 1.050 59 R CA -0.618 55.410 56.100 -0.121 0.000 0.983 59 R CB 0.493 30.735 30.300 -0.097 0.000 1.140 59 R HN 0.292 nan 8.270 nan 0.000 0.528 60 V N 3.525 123.329 119.914 -0.185 0.000 2.509 60 V HA 0.362 4.518 4.120 0.061 0.000 0.284 60 V C 0.088 176.117 176.094 -0.108 0.000 1.047 60 V CA -0.373 61.802 62.300 -0.207 0.000 0.952 60 V CB 1.525 33.276 31.823 -0.121 0.000 0.988 60 V HN 0.711 nan 8.190 nan 0.000 0.469 61 E N 2.645 122.768 120.200 -0.128 0.000 2.290 61 E HA 0.376 4.763 4.350 0.061 0.000 0.274 61 E C -1.818 174.794 176.600 0.020 0.000 0.889 61 E CA -0.542 55.852 56.400 -0.012 0.000 0.760 61 E CB 2.198 31.868 29.700 -0.049 0.000 1.206 61 E HN 0.645 nan 8.360 nan 0.000 0.419 62 W N 2.680 124.001 121.300 0.035 0.000 2.551 62 W HA 0.377 5.084 4.660 0.079 0.000 0.330 62 W C -0.016 176.533 176.519 0.050 0.000 1.063 62 W CA -0.436 56.943 57.345 0.057 0.000 1.222 62 W CB 1.388 30.907 29.460 0.099 0.000 1.349 62 W HN 0.337 nan 8.180 nan 0.000 0.536 63 K N 2.005 122.583 120.400 0.296 0.000 2.426 63 K HA 0.729 5.086 4.320 0.061 0.000 0.251 63 K C -1.704 174.965 176.600 0.114 0.000 0.941 63 K CA -0.793 55.601 56.287 0.178 0.000 0.808 63 K CB 2.121 34.687 32.500 0.109 0.000 1.265 63 K HN 0.343 nan 8.250 nan 0.000 0.432 64 F N 1.649 121.540 119.950 -0.098 0.000 2.425 64 F HA 0.489 5.060 4.527 0.073 0.000 0.331 64 F C -0.891 174.815 175.800 -0.157 0.000 1.085 64 F CA -0.355 57.478 58.000 -0.280 0.000 1.028 64 F CB 1.624 40.463 39.000 -0.268 0.000 1.177 64 F HN 0.679 nan 8.300 nan 0.000 0.487 65 D N 4.064 123.658 120.400 -1.344 0.000 2.970 65 D HA 0.188 4.865 4.640 0.061 0.000 0.230 65 D C -1.902 173.893 176.300 -0.842 0.000 1.276 65 D CA -0.210 53.305 54.000 -0.808 0.000 0.910 65 D CB 2.065 42.632 40.800 -0.388 0.000 1.590 65 D HN 0.717 nan 8.370 nan 0.000 0.551 66 Q N 2.828 122.363 119.800 -0.441 0.000 2.364 66 Q HA 0.447 4.824 4.340 0.061 0.000 0.251 66 Q C 0.262 176.226 176.000 -0.061 0.000 0.927 66 Q CA -0.082 55.603 55.803 -0.196 0.000 0.924 66 Q CB 1.347 30.042 28.738 -0.071 0.000 1.419 66 Q HN 0.636 nan 8.270 nan 0.000 0.427 67 G N 4.709 113.485 108.800 -0.040 0.000 2.646 67 G HA2 -0.381 3.616 3.960 0.061 0.000 0.324 67 G HA3 -0.381 3.616 3.960 0.061 0.000 0.324 67 G C 0.095 174.988 174.900 -0.012 0.000 1.195 67 G CA 0.998 46.092 45.100 -0.009 0.000 0.976 67 G HN 0.709 nan 8.290 nan 0.000 0.546 68 D N 0.937 121.341 120.400 0.006 0.000 2.433 68 D HA 0.300 4.977 4.640 0.061 0.000 0.211 68 D C 0.891 177.202 176.300 0.019 0.000 1.114 68 D CA 0.857 54.862 54.000 0.008 0.000 0.837 68 D CB 0.420 41.229 40.800 0.016 0.000 0.984 68 D HN 0.430 nan 8.370 nan 0.000 0.505 69 T N 0.470 115.045 114.554 0.034 0.000 2.889 69 T HA 0.549 4.936 4.350 0.061 0.000 0.291 69 T C 0.066 174.797 174.700 0.052 0.000 0.995 69 T CA -0.093 62.051 62.100 0.073 0.000 1.092 69 T CB 1.479 70.429 68.868 0.136 0.000 0.954 69 T HN -0.171 nan 8.240 nan 0.000 0.506 70 T N 4.191 118.794 114.554 0.083 0.000 3.578 70 T HA 0.439 4.825 4.350 0.061 0.000 0.329 70 T C -0.806 173.974 174.700 0.133 0.000 0.913 70 T CA -1.079 61.063 62.100 0.069 0.000 1.029 70 T CB 0.802 69.685 68.868 0.025 0.000 1.045 70 T HN 0.641 nan 8.240 nan 0.000 0.460 71 R N 3.402 124.037 120.500 0.225 0.000 2.673 71 R HA 0.524 4.901 4.340 0.061 0.000 0.281 71 R C -1.291 175.142 176.300 0.223 0.000 0.991 71 R CA -1.029 55.194 56.100 0.204 0.000 0.896 71 R CB 0.790 31.210 30.300 0.199 0.000 1.201 71 R HN 0.553 nan 8.270 nan 0.000 0.457 72 L N 3.104 124.433 121.223 0.177 0.000 2.513 72 L HA 0.054 4.431 4.340 0.061 0.000 0.272 72 L C 1.324 178.285 176.870 0.152 0.000 1.187 72 L CA -0.233 54.714 54.840 0.177 0.000 0.895 72 L CB 0.974 43.144 42.059 0.186 0.000 1.147 72 L HN 0.480 nan 8.230 nan 0.000 0.483 73 V N 2.201 122.145 119.914 0.049 0.000 2.992 73 V HA -0.044 4.113 4.120 0.061 0.000 0.250 73 V C 0.520 176.577 176.094 -0.061 0.000 1.090 73 V CA 0.543 62.677 62.300 -0.277 0.000 1.101 73 V CB 0.739 32.316 31.823 -0.410 0.000 0.743 73 V HN 0.882 nan 8.190 nan 0.000 0.468 74 C N -0.038 119.340 119.300 0.130 0.000 2.608 74 C HA 0.676 5.173 4.460 0.061 0.000 0.325 74 C C -1.394 173.709 174.990 0.189 0.000 1.147 74 C CA -1.069 58.035 59.018 0.143 0.000 1.359 74 C CB 0.898 28.808 27.740 0.285 0.000 1.912 74 C HN 0.518 nan 8.230 nan 0.000 0.466 75 Y N 5.692 125.975 120.300 -0.027 0.000 2.361 75 Y HA 0.468 5.051 4.550 0.055 0.000 0.328 75 Y C 0.232 176.085 175.900 -0.078 0.000 1.044 75 Y CA 0.008 58.093 58.100 -0.026 0.000 1.085 75 Y CB 0.864 39.323 38.460 -0.001 0.000 1.194 75 Y HN 0.898 nan 8.280 nan 0.000 0.438 76 N N 4.598 123.080 118.700 -0.363 0.000 2.783 76 N HA -0.252 4.525 4.740 0.061 0.000 0.247 76 N C -0.565 174.819 175.510 -0.210 0.000 1.089 76 N CA 1.335 54.210 53.050 -0.292 0.000 0.690 76 N CB -1.071 37.307 38.487 -0.181 0.000 0.991 76 N HN 0.834 nan 8.380 nan 0.000 0.552 77 N N -2.529 115.993 118.700 -0.296 0.000 2.828 77 N HA -0.236 4.540 4.740 0.061 0.000 0.248 77 N C -0.427 174.596 175.510 -0.813 0.000 1.044 77 N CA 1.475 54.197 53.050 -0.546 0.000 0.851 77 N CB -0.730 37.596 38.487 -0.269 0.000 1.136 77 N HN 0.665 nan 8.380 nan 0.000 0.572 78 K N 0.494 120.614 120.400 -0.468 0.000 2.371 78 K HA 0.453 4.810 4.320 0.061 0.000 0.251 78 K C -0.020 176.463 176.600 -0.194 0.000 0.934 78 K CA -0.736 55.358 56.287 -0.320 0.000 0.798 78 K CB 1.630 34.058 32.500 -0.121 0.000 1.204 78 K HN -0.121 nan 8.250 nan 0.000 0.427 79 I N 3.232 123.727 120.570 -0.126 0.000 2.529 79 I HA 0.014 4.221 4.170 0.061 0.000 0.284 79 I C 1.308 177.443 176.117 0.030 0.000 1.082 79 I CA -0.039 61.245 61.300 -0.027 0.000 1.406 79 I CB 0.529 38.526 38.000 -0.004 0.000 1.405 79 I HN 0.741 nan 8.210 nan 0.000 0.548 80 T N 2.487 117.093 114.554 0.087 0.000 2.701 80 T HA 0.275 4.661 4.350 0.061 0.000 0.303 80 T C 1.471 176.228 174.700 0.094 0.000 1.030 80 T CA 0.007 62.167 62.100 0.100 0.000 1.010 80 T CB 0.718 69.670 68.868 0.140 0.000 1.007 80 T HN 0.658 nan 8.240 nan 0.000 0.532 81 A N 1.507 124.348 122.820 0.035 0.000 1.869 81 A HA -0.149 4.208 4.320 0.061 0.000 0.218 81 A C 2.536 180.092 177.584 -0.047 0.000 1.203 81 A CA 2.570 54.600 52.037 -0.012 0.000 0.638 81 A CB -1.736 17.244 19.000 -0.034 0.000 0.831 81 A HN 1.051 nan 8.150 nan 0.000 0.450 82 S N -1.695 113.954 115.700 -0.085 0.000 2.537 82 S HA -0.087 4.420 4.470 0.061 0.000 0.240 82 S C 1.157 175.450 174.600 -0.511 0.000 0.981 82 S CA 1.528 59.552 58.200 -0.293 0.000 0.948 82 S CB -0.483 62.480 63.200 -0.394 0.000 0.759 82 S HN 0.711 nan 8.310 nan 0.000 0.531 83 Y N 0.679 120.914 120.300 -0.108 0.000 2.512 83 Y HA 0.262 4.852 4.550 0.066 0.000 0.268 83 Y C 1.912 177.705 175.900 -0.178 0.000 1.102 83 Y CA -0.743 57.253 58.100 -0.174 0.000 1.261 83 Y CB -0.326 38.006 38.460 -0.214 0.000 1.250 83 Y HN 0.149 nan 8.280 nan 0.000 0.506 84 E N 1.320 121.525 120.200 0.010 0.000 2.236 84 E HA -0.318 4.069 4.350 0.061 0.000 0.205 84 E C 1.084 177.653 176.600 -0.052 0.000 1.028 84 E CA 1.983 58.368 56.400 -0.023 0.000 0.827 84 E CB -0.480 29.209 29.700 -0.018 0.000 0.735 84 E HN 0.729 nan 8.360 nan 0.000 0.470 85 D N 0.791 121.150 120.400 -0.069 0.000 2.078 85 D HA -0.239 4.438 4.640 0.061 0.000 0.193 85 D C 2.051 178.302 176.300 -0.082 0.000 0.990 85 D CA 1.776 55.734 54.000 -0.071 0.000 0.827 85 D CB -0.312 40.442 40.800 -0.078 0.000 0.975 85 D HN 0.316 nan 8.370 nan 0.000 0.451 86 R N 0.557 120.985 120.500 -0.121 0.000 2.087 86 R HA 0.202 4.579 4.340 0.061 0.000 0.216 86 R C 0.307 176.459 176.300 -0.247 0.000 1.114 86 R CA 0.114 56.123 56.100 -0.152 0.000 1.002 86 R CB -0.526 29.683 30.300 -0.152 0.000 0.903 86 R HN 0.060 nan 8.270 nan 0.000 0.445 87 V N 3.811 123.500 119.914 -0.376 0.000 2.415 87 V HA 0.140 4.297 4.120 0.061 0.000 0.267 87 V C 0.211 176.189 176.094 -0.194 0.000 1.042 87 V CA -0.261 61.741 62.300 -0.496 0.000 1.000 87 V CB 0.540 31.969 31.823 -0.656 0.000 1.015 87 V HN 0.509 nan 8.190 nan 0.000 0.478 88 T N 2.548 117.033 114.554 -0.115 0.000 2.927 88 T HA 0.709 5.096 4.350 0.061 0.000 0.281 88 T C -0.752 173.987 174.700 0.064 0.000 0.998 88 T CA -0.560 61.536 62.100 -0.007 0.000 1.019 88 T CB 1.786 70.652 68.868 -0.002 0.000 1.061 88 T HN 0.361 nan 8.240 nan 0.000 0.518 89 F N 0.663 120.581 119.950 -0.053 0.000 2.532 89 F HA 0.770 5.331 4.527 0.056 0.000 0.321 89 F C -1.594 174.204 175.800 -0.004 0.000 1.089 89 F CA -1.357 56.623 58.000 -0.034 0.000 0.926 89 F CB 1.200 40.191 39.000 -0.014 0.000 1.168 89 F HN 0.550 nan 8.300 nan 0.000 0.459 90 L N 6.271 126.833 121.223 -1.101 0.000 2.415 90 L HA 0.408 4.785 4.340 0.061 0.000 0.256 90 L C -2.010 174.316 176.870 -0.907 0.000 1.010 90 L CA -1.958 52.396 54.840 -0.810 0.000 0.826 90 L CB 2.665 44.520 42.059 -0.341 0.000 1.405 90 L HN 0.379 nan 8.230 nan 0.000 0.410 91 P HA -0.139 nan 4.420 nan 0.000 0.219 91 P C 1.235 178.453 177.300 -0.137 0.000 1.146 91 P CA 1.130 64.110 63.100 -0.200 0.000 0.808 91 P CB 0.207 31.920 31.700 0.022 0.000 0.779 92 T N -4.122 110.356 114.554 -0.127 0.000 3.044 92 T HA 0.456 4.843 4.350 0.061 0.000 0.250 92 T C 0.713 175.397 174.700 -0.027 0.000 1.081 92 T CA 0.500 62.575 62.100 -0.043 0.000 1.040 92 T CB -0.178 68.677 68.868 -0.022 0.000 0.962 92 T HN 0.183 nan 8.240 nan 0.000 0.506 93 G N 1.154 109.904 108.800 -0.084 0.000 2.337 93 G HA2 0.343 4.340 3.960 0.061 0.000 0.298 93 G HA3 0.343 4.340 3.960 0.061 0.000 0.298 93 G C -1.577 173.220 174.900 -0.172 0.000 1.335 93 G CA -0.558 44.558 45.100 0.025 0.000 0.875 93 G HN 0.780 nan 8.290 nan 0.000 0.579 94 I N -0.508 119.892 120.570 -0.284 0.000 2.330 94 I HA 0.663 4.870 4.170 0.061 0.000 0.289 94 I C 0.204 176.273 176.117 -0.080 0.000 1.001 94 I CA -0.725 60.417 61.300 -0.263 0.000 1.193 94 I CB 1.478 39.170 38.000 -0.514 0.000 1.345 94 I HN 0.536 nan 8.210 nan 0.000 0.461 95 T N 2.584 117.139 114.554 0.000 0.000 2.837 95 T HA 0.588 4.975 4.350 0.061 0.000 0.285 95 T C -0.220 174.623 174.700 0.238 0.000 0.984 95 T CA -0.359 61.794 62.100 0.088 0.000 1.049 95 T CB 1.526 70.402 68.868 0.013 0.000 0.947 95 T HN 0.372 nan 8.240 nan 0.000 0.472 96 F N 0.715 120.596 119.950 -0.115 0.000 2.456 96 F HA 0.627 5.188 4.527 0.057 0.000 0.364 96 F C 1.685 177.453 175.800 -0.053 0.000 1.092 96 F CA -1.599 56.354 58.000 -0.079 0.000 1.125 96 F CB 1.068 40.014 39.000 -0.090 0.000 1.543 96 F HN 0.575 nan 8.300 nan 0.000 0.504 97 K N -1.053 119.456 120.400 0.182 0.000 2.585 97 K HA 0.245 4.602 4.320 0.061 0.000 0.210 97 K C -0.518 176.137 176.600 0.091 0.000 1.504 97 K CA 0.246 56.581 56.287 0.080 0.000 1.029 97 K CB 1.381 33.892 32.500 0.018 0.000 1.332 97 K HN 0.388 nan 8.250 nan 0.000 0.569 98 S N 0.399 116.188 115.700 0.148 0.000 2.565 98 S HA 0.480 4.987 4.470 0.061 0.000 0.274 98 S C -1.604 173.109 174.600 0.189 0.000 1.144 98 S CA -0.639 57.630 58.200 0.115 0.000 0.849 98 S CB 1.509 64.745 63.200 0.061 0.000 1.103 98 S HN 0.056 nan 8.310 nan 0.000 0.455 99 V N 0.487 120.471 119.914 0.116 0.000 3.145 99 V HA 1.048 5.204 4.120 0.061 0.000 0.311 99 V C -0.387 175.748 176.094 0.068 0.000 1.238 99 V CA 0.015 62.384 62.300 0.116 0.000 1.066 99 V CB 1.242 33.072 31.823 0.012 0.000 1.144 99 V HN 1.357 nan 8.190 nan 0.000 0.465 100 T N -1.920 112.671 114.554 0.062 0.000 2.792 100 T HA 0.448 4.835 4.350 0.061 0.000 0.303 100 T C 0.418 175.152 174.700 0.055 0.000 1.310 100 T CA -0.289 61.841 62.100 0.049 0.000 1.007 100 T CB 1.675 70.567 68.868 0.039 0.000 1.335 100 T HN 1.177 nan 8.240 nan 0.000 0.504 101 R N 0.364 120.897 120.500 0.056 0.000 2.346 101 R HA 0.066 4.443 4.340 0.061 0.000 0.199 101 R C 0.592 176.944 176.300 0.087 0.000 1.015 101 R CA 0.528 56.668 56.100 0.068 0.000 1.058 101 R CB -0.221 30.117 30.300 0.063 0.000 0.921 101 R HN 0.579 nan 8.270 nan 0.000 0.475 102 E N 1.653 121.900 120.200 0.078 0.000 2.086 102 E HA -0.086 4.301 4.350 0.061 0.000 0.190 102 E C 0.856 177.528 176.600 0.120 0.000 0.975 102 E CA 0.780 57.229 56.400 0.081 0.000 0.813 102 E CB -0.073 29.644 29.700 0.029 0.000 0.768 102 E HN 0.415 nan 8.360 nan 0.000 0.457 103 D N 1.166 121.632 120.400 0.110 0.000 2.392 103 D HA -0.052 4.625 4.640 0.061 0.000 0.228 103 D C 0.077 176.612 176.300 0.392 0.000 1.003 103 D CA 0.545 54.653 54.000 0.181 0.000 0.917 103 D CB -0.383 40.520 40.800 0.171 0.000 0.890 103 D HN -0.021 nan 8.370 nan 0.000 0.532 104 T N 1.096 115.828 114.554 0.296 0.000 2.750 104 T HA 0.475 4.862 4.350 0.061 0.000 0.286 104 T C 0.628 175.566 174.700 0.396 0.000 0.911 104 T CA 0.014 62.279 62.100 0.274 0.000 1.130 104 T CB 0.804 69.760 68.868 0.148 0.000 0.873 104 T HN 0.197 nan 8.240 nan 0.000 0.536 105 G N 2.195 111.281 108.800 0.478 0.000 2.430 105 G HA2 0.495 4.492 3.960 0.061 0.000 0.300 105 G HA3 0.495 4.492 3.960 0.061 0.000 0.300 105 G C -1.043 173.998 174.900 0.234 0.000 1.330 105 G CA -0.911 44.320 45.100 0.218 0.000 0.813 105 G HN 0.412 nan 8.290 nan 0.000 0.487 106 T N 0.878 115.371 114.554 -0.102 0.000 2.743 106 T HA 0.512 4.898 4.350 0.061 0.000 0.293 106 T C -1.100 173.536 174.700 -0.106 0.000 0.945 106 T CA 0.143 62.251 62.100 0.013 0.000 1.030 106 T CB 0.657 69.491 68.868 -0.056 0.000 0.912 106 T HN 0.287 nan 8.240 nan 0.000 0.483 107 Y N 1.629 121.992 120.300 0.104 0.000 2.320 107 Y HA 0.412 5.003 4.550 0.069 0.000 0.334 107 Y C 0.982 177.031 175.900 0.248 0.000 1.055 107 Y CA -0.855 57.404 58.100 0.265 0.000 1.143 107 Y CB 1.338 40.011 38.460 0.355 0.000 1.193 107 Y HN 0.519 nan 8.280 nan 0.000 0.477 108 T N 3.339 118.041 114.554 0.247 0.000 2.842 108 T HA 0.206 4.593 4.350 0.061 0.000 0.308 108 T C -0.421 174.194 174.700 -0.142 0.000 1.041 108 T CA -0.503 61.625 62.100 0.047 0.000 0.964 108 T CB 0.159 69.025 68.868 -0.002 0.000 0.972 108 T HN 0.783 nan 8.240 nan 0.000 0.460 109 c N 5.081 123.344 118.600 -0.562 0.000 2.604 109 c HA 0.694 5.301 4.570 0.061 0.000 0.396 109 c C -0.036 173.697 174.090 -0.595 0.000 1.282 109 c CA -0.373 55.271 56.329 -1.141 0.000 2.292 109 c CB -0.859 40.690 42.510 -1.602 0.000 2.633 109 c HN 0.904 nan 8.230 nan 0.000 0.620 110 M N 5.693 124.964 119.600 -0.549 0.000 2.210 110 M HA 0.258 4.775 4.480 0.061 0.000 0.235 110 M C -1.015 175.044 176.300 -0.402 0.000 0.974 110 M CA -0.174 54.890 55.300 -0.394 0.000 1.043 110 M CB 1.449 33.983 32.600 -0.110 0.000 2.331 110 M HN 0.342 nan 8.290 nan 0.000 0.452 111 V N 2.005 121.588 119.914 -0.553 0.000 2.407 111 V HA 0.702 4.859 4.120 0.061 0.000 0.278 111 V C 0.231 176.043 176.094 -0.470 0.000 1.037 111 V CA -0.407 61.530 62.300 -0.605 0.000 0.900 111 V CB 1.451 32.753 31.823 -0.869 0.000 0.983 111 V HN 0.900 nan 8.190 nan 0.000 0.459 112 S N 2.901 118.490 115.700 -0.184 0.000 2.677 112 S HA 0.794 5.301 4.470 0.061 0.000 0.304 112 S C -0.799 173.873 174.600 0.120 0.000 1.108 112 S CA -0.838 57.511 58.200 0.249 0.000 0.944 112 S CB 2.338 65.751 63.200 0.354 0.000 1.127 112 S HN 0.665 nan 8.310 nan 0.000 0.511 113 E N 1.010 121.417 120.200 0.344 0.000 2.166 113 E HA 0.327 4.713 4.350 0.061 0.000 0.275 113 E C -0.752 175.947 176.600 0.164 0.000 0.941 113 E CA -0.467 56.130 56.400 0.328 0.000 0.784 113 E CB 0.854 30.779 29.700 0.375 0.000 1.115 113 E HN 0.518 nan 8.360 nan 0.000 0.399 114 E N 2.673 122.941 120.200 0.112 0.000 2.529 114 E HA 0.181 4.568 4.350 0.061 0.000 0.259 114 E C 0.908 177.544 176.600 0.060 0.000 0.966 114 E CA 1.275 57.712 56.400 0.062 0.000 0.937 114 E CB 0.644 30.373 29.700 0.048 0.000 0.923 114 E HN 0.863 nan 8.360 nan 0.000 0.468 115 G N 2.573 111.395 108.800 0.038 0.000 2.420 115 G HA2 -0.286 3.711 3.960 0.061 0.000 0.221 115 G HA3 -0.286 3.711 3.960 0.061 0.000 0.221 115 G C 0.805 175.724 174.900 0.032 0.000 1.117 115 G CA 0.174 45.292 45.100 0.030 0.000 0.657 115 G HN 1.400 nan 8.290 nan 0.000 0.512 116 G N -0.256 108.579 108.800 0.058 0.000 2.167 116 G HA2 -0.164 3.832 3.960 0.061 0.000 0.194 116 G HA3 -0.164 3.832 3.960 0.061 0.000 0.194 116 G C 0.651 175.593 174.900 0.070 0.000 1.027 116 G CA 0.979 46.117 45.100 0.062 0.000 0.717 116 G HN 0.851 nan 8.290 nan 0.000 0.501 117 N N 0.213 118.964 118.700 0.084 0.000 2.109 117 N HA 0.006 4.783 4.740 0.061 0.000 0.188 117 N C 1.423 176.980 175.510 0.078 0.000 1.034 117 N CA 1.584 54.671 53.050 0.061 0.000 0.846 117 N CB -0.091 38.421 38.487 0.042 0.000 1.010 117 N HN 0.587 nan 8.380 nan 0.000 0.425 118 S N -0.950 114.827 115.700 0.128 0.000 2.747 118 S HA 0.600 5.107 4.470 0.061 0.000 0.300 118 S C -0.942 173.923 174.600 0.441 0.000 1.121 118 S CA -0.590 57.693 58.200 0.137 0.000 0.995 118 S CB 2.254 65.373 63.200 -0.134 0.000 1.113 118 S HN 0.376 nan 8.310 nan 0.000 0.547 119 Y N -1.152 119.323 120.300 0.292 0.000 2.458 119 Y HA 0.459 4.997 4.550 -0.019 0.000 0.330 119 Y C -0.644 175.445 175.900 0.314 0.000 1.292 119 Y CA -0.283 58.044 58.100 0.379 0.000 1.262 119 Y CB 0.189 38.748 38.460 0.165 0.000 1.324 119 Y HN 1.021 nan 8.280 nan 0.000 0.468 120 G N 2.956 111.601 108.800 -0.258 0.000 2.766 120 G HA2 0.692 4.689 3.960 0.061 0.000 0.288 120 G HA3 0.692 4.689 3.960 0.061 0.000 0.288 120 G C -1.767 172.776 174.900 -0.595 0.000 1.408 120 G CA -1.010 43.937 45.100 -0.255 0.000 0.852 120 G HN 0.493 nan 8.290 nan 0.000 0.487 121 E N -0.317 119.698 120.200 -0.308 0.000 2.466 121 E HA 0.257 4.644 4.350 0.061 0.000 0.308 121 E C -1.302 175.197 176.600 -0.168 0.000 0.933 121 E CA -0.513 55.718 56.400 -0.281 0.000 0.800 121 E CB 2.598 32.180 29.700 -0.197 0.000 1.434 121 E HN 0.416 nan 8.360 nan 0.000 0.389 122 V N 3.086 122.878 119.914 -0.204 0.000 2.498 122 V HA 0.288 4.445 4.120 0.061 0.000 0.279 122 V C -0.288 175.741 176.094 -0.109 0.000 1.048 122 V CA -0.044 62.181 62.300 -0.125 0.000 0.967 122 V CB 1.185 32.946 31.823 -0.102 0.000 0.988 122 V HN 0.553 nan 8.190 nan 0.000 0.473 123 K N 6.013 126.398 120.400 -0.024 0.000 2.360 123 K HA 0.439 4.795 4.320 0.061 0.000 0.235 123 K C -0.958 175.691 176.600 0.080 0.000 1.077 123 K CA -0.489 55.813 56.287 0.024 0.000 1.035 123 K CB 0.906 33.414 32.500 0.013 0.000 1.623 123 K HN 0.689 nan 8.250 nan 0.000 0.462 124 V N 3.544 123.555 119.914 0.161 0.000 2.614 124 V HA 0.148 4.305 4.120 0.061 0.000 0.291 124 V C 0.284 176.492 176.094 0.191 0.000 1.049 124 V CA -0.207 62.198 62.300 0.174 0.000 1.038 124 V CB 1.063 33.021 31.823 0.224 0.000 0.980 124 V HN 0.526 nan 8.190 nan 0.000 0.481 125 K N 3.601 124.068 120.400 0.111 0.000 2.235 125 K HA 0.588 4.945 4.320 0.061 0.000 0.266 125 K C -1.197 175.439 176.600 0.061 0.000 0.980 125 K CA -0.770 55.581 56.287 0.108 0.000 0.849 125 K CB 1.697 34.234 32.500 0.062 0.000 1.098 125 K HN 0.415 nan 8.250 nan 0.000 0.445 126 L N 4.829 126.111 121.223 0.099 0.000 2.329 126 L HA 0.518 4.895 4.340 0.061 0.000 0.279 126 L C -1.183 175.711 176.870 0.041 0.000 1.014 126 L CA -0.548 54.297 54.840 0.008 0.000 0.814 126 L CB 1.328 43.326 42.059 -0.101 0.000 1.257 126 L HN 0.550 nan 8.230 nan 0.000 0.424 127 I N 5.602 126.158 120.570 -0.023 0.000 2.478 127 I HA 0.346 4.553 4.170 0.061 0.000 0.287 127 I C -1.029 175.047 176.117 -0.068 0.000 1.042 127 I CA -0.513 60.774 61.300 -0.022 0.000 1.067 127 I CB 2.219 40.196 38.000 -0.038 0.000 1.233 127 I HN 0.261 nan 8.210 nan 0.000 0.431 128 V N 7.572 127.462 119.914 -0.040 0.000 2.383 128 V HA 0.372 4.529 4.120 0.061 0.000 0.275 128 V C 0.242 176.290 176.094 -0.077 0.000 1.036 128 V CA -0.672 61.591 62.300 -0.062 0.000 0.889 128 V CB 1.482 33.297 31.823 -0.014 0.000 0.985 128 V HN 0.431 nan 8.190 nan 0.000 0.459 129 L N 5.614 126.730 121.223 -0.178 0.000 2.290 129 L HA 0.528 4.905 4.340 0.061 0.000 0.284 129 L C -0.441 176.484 176.870 0.092 0.000 1.078 129 L CA -0.210 54.462 54.840 -0.280 0.000 0.815 129 L CB 1.202 42.648 42.059 -1.021 0.000 1.162 129 L HN 0.388 nan 8.230 nan 0.000 0.435 130 V N 4.758 124.833 119.914 0.268 0.000 2.482 130 V HA 0.352 4.509 4.120 0.061 0.000 0.295 130 V C -2.199 174.080 176.094 0.309 0.000 1.026 130 V CA -1.813 60.662 62.300 0.291 0.000 0.856 130 V CB 1.927 33.831 31.823 0.136 0.000 1.001 130 V HN 0.554 nan 8.190 nan 0.000 0.424 131 P HA 0.188 nan 4.420 nan 0.000 0.269 131 P C -2.621 174.667 177.300 -0.020 0.000 1.217 131 P CA -1.028 61.996 63.100 -0.127 0.000 0.783 131 P CB -0.091 31.434 31.700 -0.292 0.000 0.898 132 P HA 0.134 nan 4.420 nan 0.000 0.277 132 P C -0.566 176.731 177.300 -0.005 0.000 1.240 132 P CA 0.013 63.114 63.100 0.001 0.000 0.798 132 P CB 0.737 32.437 31.700 0.000 0.000 0.979 133 S N 0.754 116.463 115.700 0.015 0.000 2.707 133 S HA 0.254 4.761 4.470 0.061 0.000 0.276 133 S C 0.166 174.773 174.600 0.012 0.000 1.179 133 S CA -0.803 57.403 58.200 0.009 0.000 0.992 133 S CB 0.513 63.723 63.200 0.018 0.000 1.030 133 S HN 0.384 nan 8.310 nan 0.000 0.554 134 K N 2.842 123.243 120.400 0.002 0.000 2.416 134 K HA 0.102 4.459 4.320 0.061 0.000 0.283 134 K C -2.341 174.261 176.600 0.003 0.000 1.037 134 K CA -1.348 54.937 56.287 -0.004 0.000 0.995 134 K CB 0.094 32.585 32.500 -0.015 0.000 0.938 134 K HN 0.246 nan 8.250 nan 0.000 0.475 135 P HA 0.019 nan 4.420 nan 0.000 0.271 135 P C -0.908 176.368 177.300 -0.040 0.000 1.220 135 P CA -0.170 62.922 63.100 -0.014 0.000 0.768 135 P CB 0.871 32.552 31.700 -0.031 0.000 0.848 136 T N 2.396 116.930 114.554 -0.034 0.000 2.856 136 T HA 0.397 4.784 4.350 0.061 0.000 0.292 136 T C 0.314 174.994 174.700 -0.034 0.000 0.980 136 T CA -0.346 61.740 62.100 -0.024 0.000 1.091 136 T CB 0.760 69.624 68.868 -0.007 0.000 0.936 136 T HN 0.377 nan 8.240 nan 0.000 0.503 137 V N 1.125 121.035 119.914 -0.007 0.000 2.823 137 V HA 0.780 4.937 4.120 0.061 0.000 0.312 137 V C -0.608 175.532 176.094 0.076 0.000 1.072 137 V CA -1.071 61.249 62.300 0.033 0.000 0.937 137 V CB 2.204 34.042 31.823 0.024 0.000 1.013 137 V HN 0.728 nan 8.190 nan 0.000 0.430 138 N N 3.233 122.003 118.700 0.117 0.000 2.844 138 N HA 0.418 5.195 4.740 0.061 0.000 0.268 138 N C -1.195 174.393 175.510 0.129 0.000 1.574 138 N CA -0.353 52.757 53.050 0.099 0.000 0.838 138 N CB 0.208 38.736 38.487 0.069 0.000 1.177 138 N HN 0.753 nan 8.380 nan 0.000 0.495 139 I N 2.667 123.331 120.570 0.158 0.000 2.428 139 I HA 0.407 4.614 4.170 0.061 0.000 0.289 139 I C -1.729 174.442 176.117 0.090 0.000 1.019 139 I CA -1.741 59.654 61.300 0.159 0.000 1.351 139 I CB 1.055 39.204 38.000 0.249 0.000 1.412 139 I HN 0.288 nan 8.210 nan 0.000 0.513 140 P HA 0.271 nan 4.420 nan 0.000 0.296 140 P C 0.241 177.551 177.300 0.017 0.000 1.301 140 P CA -0.557 62.562 63.100 0.032 0.000 0.862 140 P CB 1.876 33.588 31.700 0.020 0.000 1.046 141 S N 1.269 116.974 115.700 0.009 0.000 2.381 141 S HA -0.069 4.437 4.470 0.061 0.000 0.230 141 S C 0.958 175.545 174.600 -0.021 0.000 1.052 141 S CA 1.562 59.758 58.200 -0.006 0.000 1.068 141 S CB -0.182 63.014 63.200 -0.007 0.000 0.918 141 S HN 0.670 nan 8.310 nan 0.000 0.448 142 S N -1.826 113.863 115.700 -0.019 0.000 2.685 142 S HA 0.832 5.339 4.470 0.061 0.000 0.282 142 S C -1.249 173.335 174.600 -0.027 0.000 1.159 142 S CA -0.228 57.955 58.200 -0.029 0.000 0.833 142 S CB 2.148 65.333 63.200 -0.025 0.000 1.151 142 S HN 0.548 nan 8.310 nan 0.000 0.485 143 A N 0.706 123.506 122.820 -0.033 0.000 2.605 143 A HA 0.702 5.059 4.320 0.061 0.000 0.294 143 A C -0.946 176.625 177.584 -0.022 0.000 1.062 143 A CA -0.700 51.322 52.037 -0.026 0.000 0.682 143 A CB 0.959 19.937 19.000 -0.037 0.000 1.278 143 A HN 0.543 nan 8.150 nan 0.000 0.410 144 T N 1.945 116.493 114.554 -0.010 0.000 2.832 144 T HA 0.388 4.775 4.350 0.061 0.000 0.296 144 T C 0.605 175.304 174.700 -0.002 0.000 0.968 144 T CA 0.080 62.176 62.100 -0.007 0.000 1.107 144 T CB 0.154 69.021 68.868 -0.001 0.000 0.916 144 T HN 0.450 nan 8.240 nan 0.000 0.517 145 I N 3.635 124.202 120.570 -0.004 0.000 2.978 145 I HA 0.059 4.265 4.170 0.061 0.000 0.293 145 I C 1.447 177.572 176.117 0.013 0.000 1.218 145 I CA 1.386 62.688 61.300 0.003 0.000 1.393 145 I CB -0.399 37.601 38.000 -0.000 0.000 1.394 145 I HN 1.084 nan 8.210 nan 0.000 0.541 146 G N 4.750 113.565 108.800 0.025 0.000 2.905 146 G HA2 -0.229 3.768 3.960 0.061 0.000 0.199 146 G HA3 -0.229 3.768 3.960 0.061 0.000 0.199 146 G C 0.047 174.967 174.900 0.034 0.000 1.370 146 G CA -0.007 45.110 45.100 0.028 0.000 0.966 146 G HN 0.652 nan 8.290 nan 0.000 0.522 147 N N 0.732 119.449 118.700 0.028 0.000 2.347 147 N HA 0.531 5.308 4.740 0.061 0.000 0.253 147 N C 0.350 175.888 175.510 0.046 0.000 1.274 147 N CA -0.547 52.522 53.050 0.031 0.000 0.941 147 N CB 0.675 39.175 38.487 0.022 0.000 1.200 147 N HN 0.553 nan 8.380 nan 0.000 0.514 148 R N -0.352 120.174 120.500 0.044 0.000 2.698 148 R HA 0.182 4.559 4.340 0.061 0.000 0.266 148 R C -0.934 175.406 176.300 0.067 0.000 1.026 148 R CA 0.091 56.225 56.100 0.058 0.000 1.102 148 R CB 0.196 30.520 30.300 0.040 0.000 0.978 148 R HN 0.773 nan 8.270 nan 0.000 0.436 149 A N 4.772 127.657 122.820 0.108 0.000 3.082 149 A HA 0.266 4.622 4.320 0.061 0.000 0.328 149 A C -0.822 176.833 177.584 0.119 0.000 1.089 149 A CA -0.680 51.416 52.037 0.098 0.000 0.802 149 A CB 0.796 19.843 19.000 0.079 0.000 1.138 149 A HN 0.450 nan 8.150 nan 0.000 0.474 150 V N 3.599 123.552 119.914 0.065 0.000 2.479 150 V HA 0.245 4.402 4.120 0.061 0.000 0.281 150 V C 0.325 176.439 176.094 0.033 0.000 1.031 150 V CA 0.514 62.842 62.300 0.047 0.000 1.038 150 V CB 0.119 31.964 31.823 0.037 0.000 0.981 150 V HN 0.672 nan 8.190 nan 0.000 0.478 151 L N 4.745 125.971 121.223 0.005 0.000 2.271 151 L HA 0.937 5.314 4.340 0.061 0.000 0.265 151 L C 0.134 177.077 176.870 0.121 0.000 1.013 151 L CA -0.640 54.211 54.840 0.020 0.000 0.820 151 L CB 2.424 44.382 42.059 -0.169 0.000 1.352 151 L HN 0.737 nan 8.230 nan 0.000 0.443 152 T N -2.872 111.861 114.554 0.298 0.000 2.802 152 T HA 0.529 4.916 4.350 0.061 0.000 0.311 152 T C -1.245 173.613 174.700 0.263 0.000 1.405 152 T CA -0.694 61.582 62.100 0.293 0.000 1.016 152 T CB 1.659 70.592 68.868 0.110 0.000 1.352 152 T HN 0.714 nan 8.240 nan 0.000 0.498 153 c N 0.718 119.309 118.600 -0.015 0.000 3.090 153 c HA 0.967 5.573 4.570 0.061 0.000 0.305 153 c C -1.282 172.488 174.090 -0.533 0.000 1.292 153 c CA 0.145 56.275 56.329 -0.333 0.000 1.482 153 c CB 1.309 43.441 42.510 -0.630 0.000 1.897 153 c HN 1.313 nan 8.230 nan 0.000 0.469 154 S N 2.119 117.537 115.700 -0.471 0.000 2.683 154 S HA 0.598 5.104 4.470 0.061 0.000 0.278 154 S C -1.875 172.709 174.600 -0.026 0.000 1.059 154 S CA -0.617 57.399 58.200 -0.307 0.000 0.847 154 S CB 1.469 64.602 63.200 -0.112 0.000 1.078 154 S HN 0.946 nan 8.310 nan 0.000 0.456 155 E N 0.694 120.991 120.200 0.161 0.000 2.454 155 E HA 0.489 4.876 4.350 0.061 0.000 0.279 155 E C -1.801 174.883 176.600 0.140 0.000 1.029 155 E CA -0.500 55.990 56.400 0.149 0.000 0.831 155 E CB 1.998 31.832 29.700 0.223 0.000 1.405 155 E HN 0.708 nan 8.360 nan 0.000 0.463 156 Q N 1.538 121.394 119.800 0.094 0.000 2.643 156 Q HA 0.193 4.570 4.340 0.061 0.000 0.267 156 Q C -1.220 174.818 176.000 0.063 0.000 0.702 156 Q CA 0.137 55.989 55.803 0.081 0.000 1.046 156 Q CB 0.224 29.004 28.738 0.069 0.000 1.449 156 Q HN 0.561 nan 8.270 nan 0.000 0.362 157 D N -1.035 119.402 120.400 0.061 0.000 2.186 157 D HA 0.084 4.761 4.640 0.061 0.000 0.316 157 D C 0.656 176.993 176.300 0.062 0.000 1.071 157 D CA 0.245 54.277 54.000 0.054 0.000 0.869 157 D CB 0.820 41.646 40.800 0.043 0.000 1.623 157 D HN 0.383 nan 8.370 nan 0.000 0.531 158 G N 1.106 109.942 108.800 0.061 0.000 2.378 158 G HA2 0.335 4.332 3.960 0.061 0.000 0.255 158 G HA3 0.335 4.332 3.960 0.061 0.000 0.255 158 G C -0.390 174.553 174.900 0.071 0.000 1.270 158 G CA 0.293 45.435 45.100 0.070 0.000 0.876 158 G HN 0.006 nan 8.290 nan 0.000 0.521 159 S N 3.697 119.454 115.700 0.095 0.000 2.677 159 S HA 0.647 5.154 4.470 0.061 0.000 0.283 159 S C -2.448 172.192 174.600 0.067 0.000 1.159 159 S CA -1.230 57.011 58.200 0.068 0.000 1.001 159 S CB 2.246 65.481 63.200 0.057 0.000 1.032 159 S HN 0.493 nan 8.310 nan 0.000 0.487 160 P HA 0.277 nan 4.420 nan 0.000 0.271 160 P C -2.684 174.629 177.300 0.022 0.000 1.244 160 P CA -1.109 62.006 63.100 0.024 0.000 0.793 160 P CB -0.874 30.831 31.700 0.008 0.000 0.984 161 P HA -0.062 nan 4.420 nan 0.000 0.271 161 P C -0.002 177.244 177.300 -0.090 0.000 1.228 161 P CA 0.778 63.865 63.100 -0.021 0.000 0.797 161 P CB 0.009 31.699 31.700 -0.016 0.000 0.914 162 S N -0.082 115.509 115.700 -0.181 0.000 2.554 162 S HA 0.381 4.887 4.470 0.061 0.000 0.278 162 S C -0.326 173.851 174.600 -0.705 0.000 1.242 162 S CA -0.800 57.164 58.200 -0.392 0.000 1.051 162 S CB 1.037 64.012 63.200 -0.374 0.000 0.986 162 S HN 0.308 nan 8.310 nan 0.000 0.502 163 E N 1.066 120.946 120.200 -0.534 0.000 2.183 163 E HA 0.342 4.729 4.350 0.061 0.000 0.271 163 E C -1.287 175.025 176.600 -0.480 0.000 0.919 163 E CA -0.450 55.682 56.400 -0.446 0.000 0.781 163 E CB 1.450 31.043 29.700 -0.178 0.000 1.140 163 E HN 0.686 nan 8.360 nan 0.000 0.402 164 Y N 0.183 120.486 120.300 0.005 0.000 2.420 164 Y HA 0.320 4.907 4.550 0.061 0.000 0.334 164 Y C 0.372 176.259 175.900 -0.022 0.000 1.094 164 Y CA -0.755 57.327 58.100 -0.031 0.000 1.126 164 Y CB 1.902 40.334 38.460 -0.046 0.000 1.217 164 Y HN 0.231 nan 8.280 nan 0.000 0.462 165 T N 1.095 115.712 114.554 0.106 0.000 2.963 165 T HA 0.170 4.557 4.350 0.061 0.000 0.328 165 T C -0.926 173.787 174.700 0.022 0.000 1.048 165 T CA -0.897 61.228 62.100 0.042 0.000 1.033 165 T CB -0.031 68.853 68.868 0.026 0.000 1.010 165 T HN 0.456 nan 8.240 nan 0.000 0.469 166 W N 2.435 123.749 121.300 0.023 0.000 2.158 166 W HA 0.524 5.221 4.660 0.061 0.000 0.339 166 W C -0.143 176.356 176.519 -0.033 0.000 1.294 166 W CA -0.146 57.245 57.345 0.077 0.000 1.231 166 W CB 0.417 29.860 29.460 -0.028 0.000 1.143 166 W HN 0.500 nan 8.180 nan 0.000 0.571 167 F N 1.002 121.207 119.950 0.426 0.000 2.654 167 F HA 0.492 5.055 4.527 0.061 0.000 0.334 167 F C -0.252 175.827 175.800 0.466 0.000 1.078 167 F CA -1.588 56.614 58.000 0.336 0.000 0.986 167 F CB 1.915 41.043 39.000 0.214 0.000 1.362 167 F HN 0.072 nan 8.300 nan 0.000 0.498 168 K N 1.113 121.868 120.400 0.592 0.000 2.729 168 K HA 0.276 4.633 4.320 0.061 0.000 0.269 168 K C -1.543 175.231 176.600 0.291 0.000 1.065 168 K CA -0.379 56.215 56.287 0.511 0.000 1.000 168 K CB 0.662 33.496 32.500 0.557 0.000 1.283 168 K HN 0.606 nan 8.250 nan 0.000 0.491 169 D N 3.226 123.730 120.400 0.174 0.000 3.041 169 D HA -0.179 4.498 4.640 0.061 0.000 0.220 169 D C 0.721 177.121 176.300 0.167 0.000 1.157 169 D CA 2.080 56.144 54.000 0.106 0.000 0.876 169 D CB -1.255 39.587 40.800 0.071 0.000 1.107 169 D HN 1.142 nan 8.370 nan 0.000 0.422 170 G N -1.043 107.915 108.800 0.263 0.000 2.179 170 G HA2 -0.316 3.680 3.960 0.061 0.000 0.260 170 G HA3 -0.316 3.680 3.960 0.061 0.000 0.260 170 G C 0.156 175.363 174.900 0.512 0.000 0.977 170 G CA 0.248 45.553 45.100 0.341 0.000 0.641 170 G HN 0.424 nan 8.290 nan 0.000 0.533 171 I N 2.318 123.124 120.570 0.393 0.000 2.282 171 I HA 0.316 4.523 4.170 0.061 0.000 0.290 171 I C 1.350 177.586 176.117 0.200 0.000 1.090 171 I CA -1.511 59.964 61.300 0.291 0.000 1.231 171 I CB 0.450 38.610 38.000 0.268 0.000 1.434 171 I HN -0.008 nan 8.210 nan 0.000 0.487 172 V N 7.186 127.059 119.914 -0.068 0.000 2.901 172 V HA -0.188 3.969 4.120 0.061 0.000 0.290 172 V C 1.094 177.056 176.094 -0.219 0.000 1.326 172 V CA 0.506 62.543 62.300 -0.438 0.000 1.395 172 V CB -0.271 31.285 31.823 -0.445 0.000 0.849 172 V HN 0.494 nan 8.190 nan 0.000 0.504 173 M N 7.024 126.495 119.600 -0.215 0.000 2.194 173 M HA 0.228 4.745 4.480 0.061 0.000 0.347 173 M C -2.260 173.938 176.300 -0.170 0.000 1.439 173 M CA -1.586 53.630 55.300 -0.139 0.000 1.131 173 M CB 0.228 32.823 32.600 -0.009 0.000 1.733 173 M HN 0.339 nan 8.290 nan 0.000 0.467 174 P HA 0.122 nan 4.420 nan 0.000 0.274 174 P C 0.632 177.889 177.300 -0.071 0.000 1.291 174 P CA 0.175 63.121 63.100 -0.256 0.000 0.815 174 P CB 0.343 31.755 31.700 -0.479 0.000 0.897 175 T N 1.242 115.772 114.554 -0.041 0.000 2.802 175 T HA -0.184 4.203 4.350 0.061 0.000 0.269 175 T C 0.709 175.342 174.700 -0.111 0.000 1.062 175 T CA 1.552 63.648 62.100 -0.007 0.000 1.133 175 T CB -0.848 68.011 68.868 -0.015 0.000 0.852 175 T HN 0.552 nan 8.240 nan 0.000 0.485 176 N N 0.658 119.261 118.700 -0.162 0.000 2.626 176 N HA 0.264 5.041 4.740 0.061 0.000 0.242 176 N C -2.112 173.235 175.510 -0.271 0.000 1.005 176 N CA -2.469 50.450 53.050 -0.219 0.000 0.905 176 N CB 1.474 39.879 38.487 -0.137 0.000 1.128 176 N HN -0.002 nan 8.380 nan 0.000 0.512 177 P HA -0.279 nan 4.420 nan 0.000 0.216 177 P C 0.367 177.605 177.300 -0.102 0.000 1.167 177 P CA 1.543 64.398 63.100 -0.408 0.000 0.914 177 P CB 0.503 31.747 31.700 -0.761 0.000 0.793 178 K N -0.996 119.322 120.400 -0.137 0.000 2.583 178 K HA 0.283 4.640 4.320 0.061 0.000 0.266 178 K C 0.121 176.688 176.600 -0.055 0.000 1.037 178 K CA -0.165 56.086 56.287 -0.059 0.000 0.996 178 K CB 0.071 32.528 32.500 -0.070 0.000 1.307 178 K HN -0.119 nan 8.250 nan 0.000 0.502 179 S N 0.109 115.789 115.700 -0.035 0.000 3.956 179 S HA -0.141 4.366 4.470 0.061 0.000 0.543 179 S C 0.094 174.686 174.600 -0.012 0.000 0.751 179 S CA 0.796 58.978 58.200 -0.030 0.000 1.360 179 S CB -1.796 61.375 63.200 -0.048 0.000 0.824 179 S HN 0.878 nan 8.310 nan 0.000 0.719 180 T N 0.283 114.839 114.554 0.005 0.000 7.685 180 T HA -0.311 4.076 4.350 0.061 0.000 0.362 180 T C 0.687 175.412 174.700 0.041 0.000 1.315 180 T CA 2.284 64.397 62.100 0.022 0.000 2.412 180 T CB -0.742 68.134 68.868 0.015 0.000 2.818 180 T HN 0.686 nan 8.240 nan 0.000 1.239 181 R N -0.043 120.483 120.500 0.044 0.000 2.827 181 R HA 0.447 4.824 4.340 0.061 0.000 0.269 181 R C 1.897 178.304 176.300 0.178 0.000 1.048 181 R CA 0.477 56.619 56.100 0.070 0.000 1.173 181 R CB -0.312 29.988 30.300 0.001 0.000 1.070 181 R HN 0.314 nan 8.270 nan 0.000 0.498 182 A N 0.993 123.965 122.820 0.254 0.000 2.234 182 A HA -0.123 4.234 4.320 0.061 0.000 0.216 182 A C 1.248 179.052 177.584 0.366 0.000 1.167 182 A CA 1.193 53.400 52.037 0.283 0.000 0.698 182 A CB -0.478 18.693 19.000 0.284 0.000 0.779 182 A HN 0.543 nan 8.150 nan 0.000 0.475 183 F N 0.288 120.283 119.950 0.074 0.000 2.754 183 F HA 0.010 4.574 4.527 0.062 0.000 0.297 183 F C 2.355 178.191 175.800 0.060 0.000 1.122 183 F CA 0.252 58.313 58.000 0.103 0.000 1.400 183 F CB -0.612 38.489 39.000 0.167 0.000 1.117 183 F HN 0.249 nan 8.300 nan 0.000 0.587 184 S N 1.158 116.977 115.700 0.198 0.000 2.422 184 S HA -0.387 4.120 4.470 0.061 0.000 0.241 184 S C 1.883 176.526 174.600 0.072 0.000 1.076 184 S CA 1.794 60.050 58.200 0.093 0.000 1.066 184 S CB -1.157 62.077 63.200 0.056 0.000 0.890 184 S HN 0.632 nan 8.310 nan 0.000 0.465 185 N N 2.188 120.932 118.700 0.073 0.000 2.453 185 N HA -0.019 4.757 4.740 0.061 0.000 0.183 185 N C 0.540 176.096 175.510 0.076 0.000 1.041 185 N CA 1.045 54.128 53.050 0.054 0.000 0.900 185 N CB -0.572 37.935 38.487 0.034 0.000 0.961 185 N HN 0.482 nan 8.380 nan 0.000 0.443 186 S N -1.111 114.662 115.700 0.121 0.000 2.617 186 S HA 0.336 4.843 4.470 0.061 0.000 0.269 186 S C 0.201 174.871 174.600 0.116 0.000 1.292 186 S CA -0.561 57.760 58.200 0.202 0.000 1.010 186 S CB 0.916 64.346 63.200 0.382 0.000 0.944 186 S HN 0.245 nan 8.310 nan 0.000 0.536 187 S N 2.293 118.061 115.700 0.114 0.000 2.751 187 S HA 0.305 4.812 4.470 0.061 0.000 0.247 187 S C -0.417 174.108 174.600 -0.125 0.000 1.103 187 S CA -0.840 57.355 58.200 -0.009 0.000 1.090 187 S CB -0.695 62.529 63.200 0.039 0.000 0.928 187 S HN 0.690 nan 8.310 nan 0.000 0.502 188 Y N -0.317 119.776 120.300 -0.345 0.000 2.286 188 Y HA 0.810 5.397 4.550 0.061 0.000 0.347 188 Y C -0.338 175.344 175.900 -0.363 0.000 1.351 188 Y CA -0.967 56.764 58.100 -0.615 0.000 1.640 188 Y CB 0.267 38.007 38.460 -1.200 0.000 1.560 188 Y HN -0.051 nan 8.280 nan 0.000 0.574 189 V N 1.972 121.793 119.914 -0.155 0.000 2.851 189 V HA 0.364 4.521 4.120 0.061 0.000 0.307 189 V C -0.518 175.584 176.094 0.013 0.000 1.129 189 V CA -0.913 61.315 62.300 -0.121 0.000 0.932 189 V CB 1.630 33.391 31.823 -0.103 0.000 1.024 189 V HN 0.839 nan 8.190 nan 0.000 0.426 190 L N 2.624 123.879 121.223 0.054 0.000 2.267 190 L HA 0.751 5.128 4.340 0.061 0.000 0.264 190 L C -0.310 176.614 176.870 0.090 0.000 1.021 190 L CA -0.761 54.141 54.840 0.102 0.000 0.861 190 L CB 1.985 44.151 42.059 0.179 0.000 1.443 190 L HN 0.679 nan 8.230 nan 0.000 0.475 191 N N -0.022 118.767 118.700 0.148 0.000 2.932 191 N HA 0.173 4.950 4.740 0.061 0.000 0.242 191 N C -2.495 173.135 175.510 0.199 0.000 1.351 191 N CA -0.923 52.209 53.050 0.136 0.000 0.785 191 N CB 1.655 40.212 38.487 0.117 0.000 1.501 191 N HN 0.091 nan 8.380 nan 0.000 0.584 192 P HA -0.050 nan 4.420 nan 0.000 0.229 192 P C 0.216 177.614 177.300 0.164 0.000 1.147 192 P CA 1.469 64.665 63.100 0.161 0.000 0.766 192 P CB 0.288 32.030 31.700 0.071 0.000 0.775 193 T N -5.824 108.857 114.554 0.211 0.000 3.087 193 T HA 0.135 4.521 4.350 0.061 0.000 0.283 193 T C 1.045 175.946 174.700 0.334 0.000 0.956 193 T CA 0.033 62.257 62.100 0.208 0.000 0.894 193 T CB 0.194 69.110 68.868 0.080 0.000 1.160 193 T HN -0.021 nan 8.240 nan 0.000 0.532 194 T N 0.308 115.047 114.554 0.308 0.000 2.964 194 T HA 0.416 4.802 4.350 0.061 0.000 0.249 194 T C 1.918 176.682 174.700 0.107 0.000 1.000 194 T CA 0.589 62.805 62.100 0.194 0.000 0.992 194 T CB 0.266 69.210 68.868 0.126 0.000 1.087 194 T HN 0.464 nan 8.240 nan 0.000 0.489 195 G N 2.193 111.109 108.800 0.194 0.000 2.245 195 G HA2 -0.301 3.696 3.960 0.061 0.000 0.264 195 G HA3 -0.301 3.696 3.960 0.061 0.000 0.264 195 G C 0.044 175.120 174.900 0.293 0.000 0.985 195 G CA 0.449 45.616 45.100 0.111 0.000 0.625 195 G HN 0.595 nan 8.290 nan 0.000 0.536 196 E N 0.404 120.701 120.200 0.162 0.000 2.498 196 E HA 0.279 4.666 4.350 0.061 0.000 0.252 196 E C -0.113 176.525 176.600 0.064 0.000 1.025 196 E CA -0.372 56.095 56.400 0.113 0.000 0.938 196 E CB 0.116 29.856 29.700 0.067 0.000 0.947 196 E HN 0.402 nan 8.360 nan 0.000 0.478 197 L N 5.617 126.806 121.223 -0.057 0.000 2.313 197 L HA 0.408 4.784 4.340 0.061 0.000 0.283 197 L C -1.448 175.313 176.870 -0.181 0.000 1.013 197 L CA -0.770 53.886 54.840 -0.306 0.000 0.816 197 L CB 1.797 43.263 42.059 -0.989 0.000 1.236 197 L HN 0.250 nan 8.230 nan 0.000 0.419 198 V N 5.667 125.462 119.914 -0.198 0.000 2.419 198 V HA 0.402 4.559 4.120 0.061 0.000 0.287 198 V C -0.362 175.649 176.094 -0.139 0.000 1.017 198 V CA -0.527 61.727 62.300 -0.076 0.000 0.844 198 V CB 0.784 32.586 31.823 -0.035 0.000 1.011 198 V HN 0.542 nan 8.190 nan 0.000 0.429 199 F N 2.369 122.289 119.950 -0.051 0.000 2.410 199 F HA 0.649 5.213 4.527 0.062 0.000 0.334 199 F C 0.646 176.445 175.800 -0.001 0.000 1.134 199 F CA -0.198 57.798 58.000 -0.007 0.000 1.227 199 F CB 0.734 39.719 39.000 -0.026 0.000 1.194 199 F HN 0.489 nan 8.300 nan 0.000 0.571 200 D N 1.654 122.133 120.400 0.131 0.000 2.540 200 D HA 0.109 4.786 4.640 0.061 0.000 0.194 200 D C -2.792 173.537 176.300 0.047 0.000 1.291 200 D CA -0.830 53.213 54.000 0.072 0.000 1.158 200 D CB 0.706 41.523 40.800 0.029 0.000 1.474 200 D HN 0.123 nan 8.370 nan 0.000 0.578 201 P HA 0.284 nan 4.420 nan 0.000 0.274 201 P C -0.363 177.014 177.300 0.128 0.000 1.246 201 P CA -0.777 62.369 63.100 0.075 0.000 0.795 201 P CB 1.060 32.791 31.700 0.052 0.000 1.006 202 L N 0.823 122.114 121.223 0.113 0.000 2.334 202 L HA 0.449 4.825 4.340 0.061 0.000 0.277 202 L C 0.170 177.084 176.870 0.073 0.000 1.075 202 L CA 0.152 55.064 54.840 0.120 0.000 0.804 202 L CB 1.124 43.209 42.059 0.043 0.000 1.174 202 L HN 0.445 nan 8.230 nan 0.000 0.438 203 S N 2.820 118.566 115.700 0.076 0.000 2.532 203 S HA 0.683 5.190 4.470 0.061 0.000 0.301 203 S C 1.096 175.702 174.600 0.010 0.000 1.083 203 S CA -0.150 58.078 58.200 0.047 0.000 1.025 203 S CB 1.603 64.845 63.200 0.070 0.000 1.056 203 S HN 0.949 nan 8.310 nan 0.000 0.494 204 A N 2.980 125.800 122.820 0.000 0.000 1.997 204 A HA -0.083 4.274 4.320 0.061 0.000 0.221 204 A C 2.074 179.644 177.584 -0.023 0.000 1.172 204 A CA 2.493 54.521 52.037 -0.016 0.000 0.645 204 A CB -1.243 17.750 19.000 -0.011 0.000 0.813 204 A HN 0.960 nan 8.150 nan 0.000 0.454 205 S N 0.386 116.081 115.700 -0.009 0.000 2.419 205 S HA -0.121 4.386 4.470 0.061 0.000 0.233 205 S C 1.072 175.659 174.600 -0.022 0.000 1.016 205 S CA 1.125 59.316 58.200 -0.015 0.000 0.974 205 S CB -0.324 62.874 63.200 -0.002 0.000 0.786 205 S HN 0.624 nan 8.310 nan 0.000 0.492 206 D N 1.803 122.196 120.400 -0.012 0.000 2.363 206 D HA 0.018 4.695 4.640 0.061 0.000 0.226 206 D C -0.072 176.188 176.300 -0.068 0.000 1.020 206 D CA 0.445 54.431 54.000 -0.023 0.000 0.892 206 D CB -0.293 40.426 40.800 -0.135 0.000 0.900 206 D HN 0.292 nan 8.370 nan 0.000 0.531 207 T N 1.109 115.603 114.554 -0.100 0.000 2.765 207 T HA 0.393 4.780 4.350 0.061 0.000 0.284 207 T C 0.598 175.156 174.700 -0.238 0.000 0.946 207 T CA 0.023 62.031 62.100 -0.153 0.000 1.185 207 T CB 0.932 69.735 68.868 -0.108 0.000 0.887 207 T HN 0.146 nan 8.240 nan 0.000 0.532 208 G N 2.249 110.767 108.800 -0.469 0.000 2.616 208 G HA2 0.418 4.415 3.960 0.061 0.000 0.294 208 G HA3 0.418 4.415 3.960 0.061 0.000 0.294 208 G C -1.261 173.150 174.900 -0.814 0.000 1.489 208 G CA -0.946 43.810 45.100 -0.573 0.000 0.836 208 G HN 0.481 nan 8.290 nan 0.000 0.527 209 E N 0.968 120.927 120.200 -0.402 0.000 1.939 209 E HA 0.240 4.627 4.350 0.061 0.000 0.259 209 E C -0.545 175.982 176.600 -0.121 0.000 1.259 209 E CA 0.024 56.282 56.400 -0.237 0.000 0.971 209 E CB -0.497 29.148 29.700 -0.091 0.000 1.055 209 E HN 0.372 nan 8.360 nan 0.000 0.420 210 Y N 2.390 122.778 120.300 0.147 0.000 2.304 210 Y HA 0.316 4.903 4.550 0.062 0.000 0.327 210 Y C 1.095 177.193 175.900 0.329 0.000 1.209 210 Y CA -0.313 57.979 58.100 0.320 0.000 1.299 210 Y CB 1.201 39.886 38.460 0.376 0.000 1.249 210 Y HN 0.550 nan 8.280 nan 0.000 0.519 211 S N 0.445 116.480 115.700 0.559 0.000 2.661 211 S HA 0.801 5.308 4.470 0.061 0.000 0.268 211 S C -1.430 173.098 174.600 -0.119 0.000 1.162 211 S CA -0.984 57.293 58.200 0.128 0.000 0.817 211 S CB 1.446 64.648 63.200 0.003 0.000 1.141 211 S HN 1.041 nan 8.310 nan 0.000 0.477 212 c N -0.768 117.667 118.600 -0.275 0.000 3.113 212 c HA 0.817 5.423 4.570 0.061 0.000 0.376 212 c C -0.828 173.200 174.090 -0.105 0.000 1.077 212 c CA -0.597 55.576 56.329 -0.261 0.000 1.253 212 c CB 0.356 42.331 42.510 -0.890 0.000 1.637 212 c HN 1.166 nan 8.230 nan 0.000 0.535 213 E N 1.530 121.789 120.200 0.098 0.000 2.242 213 E HA 0.715 5.102 4.350 0.061 0.000 0.275 213 E C -0.389 176.271 176.600 0.100 0.000 1.002 213 E CA -0.396 56.051 56.400 0.078 0.000 0.841 213 E CB 1.700 31.490 29.700 0.151 0.000 1.109 213 E HN 1.147 nan 8.360 nan 0.000 0.394 214 A N 4.548 127.412 122.820 0.072 0.000 2.319 214 A HA 0.554 4.910 4.320 0.061 0.000 0.310 214 A C -0.961 176.617 177.584 -0.009 0.000 1.152 214 A CA -0.843 51.232 52.037 0.064 0.000 0.783 214 A CB 0.707 19.800 19.000 0.154 0.000 1.184 214 A HN 0.692 nan 8.150 nan 0.000 0.474 215 R N 1.812 122.278 120.500 -0.057 0.000 2.686 215 R HA 0.586 4.963 4.340 0.061 0.000 0.283 215 R C -0.800 175.458 176.300 -0.071 0.000 0.978 215 R CA -0.862 55.212 56.100 -0.043 0.000 0.897 215 R CB 1.200 31.490 30.300 -0.016 0.000 1.192 215 R HN 0.561 nan 8.270 nan 0.000 0.457 216 N N 0.667 119.350 118.700 -0.029 0.000 2.241 216 N HA 0.119 4.896 4.740 0.061 0.000 0.238 216 N C 0.748 176.279 175.510 0.035 0.000 1.244 216 N CA 0.100 53.142 53.050 -0.015 0.000 0.880 216 N CB 1.059 39.555 38.487 0.014 0.000 1.179 216 N HN 1.025 nan 8.380 nan 0.000 0.513 217 G N -0.154 108.666 108.800 0.033 0.000 2.212 217 G HA2 -0.325 3.671 3.960 0.061 0.000 0.266 217 G HA3 -0.325 3.671 3.960 0.061 0.000 0.266 217 G C -0.538 174.442 174.900 0.133 0.000 0.978 217 G CA 0.728 45.863 45.100 0.058 0.000 0.632 217 G HN 0.539 nan 8.290 nan 0.000 0.537 218 Y N 0.967 121.256 120.300 -0.018 0.000 2.393 218 Y HA 0.540 5.128 4.550 0.063 0.000 0.341 218 Y C 1.187 177.081 175.900 -0.010 0.000 0.988 218 Y CA 0.343 58.435 58.100 -0.013 0.000 1.078 218 Y CB 1.484 39.937 38.460 -0.012 0.000 1.203 218 Y HN 1.339 nan 8.280 nan 0.000 0.453 219 G N 3.221 111.589 108.800 -0.719 0.000 2.687 219 G HA2 -0.223 3.774 3.960 0.061 0.000 0.303 219 G HA3 -0.223 3.774 3.960 0.061 0.000 0.303 219 G C -0.433 174.317 174.900 -0.250 0.000 1.209 219 G CA 0.394 45.122 45.100 -0.620 0.000 0.968 219 G HN 1.002 nan 8.290 nan 0.000 0.549 220 T N 3.422 117.860 114.554 -0.192 0.000 2.993 220 T HA 0.620 5.007 4.350 0.061 0.000 0.312 220 T C -3.031 171.623 174.700 -0.077 0.000 1.115 220 T CA -0.198 61.841 62.100 -0.103 0.000 1.027 220 T CB 3.134 71.950 68.868 -0.087 0.000 1.116 220 T HN 0.628 nan 8.240 nan 0.000 0.464 221 P HA 0.336 nan 4.420 nan 0.000 0.287 221 P C -0.609 176.674 177.300 -0.028 0.000 1.294 221 P CA -0.636 62.447 63.100 -0.028 0.000 0.776 221 P CB 0.543 32.241 31.700 -0.003 0.000 0.889 222 M N 2.669 122.253 119.600 -0.025 0.000 2.200 222 M HA 0.179 4.695 4.480 0.061 0.000 0.355 222 M C 0.448 176.727 176.300 -0.035 0.000 1.283 222 M CA 0.537 55.819 55.300 -0.030 0.000 1.124 222 M CB 0.051 32.638 32.600 -0.021 0.000 1.625 222 M HN 0.257 nan 8.290 nan 0.000 0.463 223 T N 2.054 116.569 114.554 -0.065 0.000 2.795 223 T HA 0.390 4.777 4.350 0.061 0.000 0.282 223 T C 0.737 175.382 174.700 -0.093 0.000 0.980 223 T CA -0.733 61.305 62.100 -0.104 0.000 1.012 223 T CB 1.100 69.864 68.868 -0.173 0.000 0.936 223 T HN 0.769 nan 8.240 nan 0.000 0.457 224 S N 3.696 119.332 115.700 -0.105 0.000 2.633 224 S HA 0.184 4.691 4.470 0.061 0.000 0.257 224 S C 0.246 174.803 174.600 -0.071 0.000 1.265 224 S CA -0.701 57.447 58.200 -0.087 0.000 0.980 224 S CB 0.061 63.187 63.200 -0.123 0.000 1.017 224 S HN 0.571 nan 8.310 nan 0.000 0.577 225 N N 1.410 120.085 118.700 -0.042 0.000 2.497 225 N HA 0.434 5.211 4.740 0.061 0.000 0.271 225 N C -0.236 175.273 175.510 -0.002 0.000 1.142 225 N CA 0.169 53.206 53.050 -0.022 0.000 0.965 225 N CB 0.829 39.313 38.487 -0.005 0.000 1.077 225 N HN 0.848 nan 8.380 nan 0.000 0.462 226 A N 2.091 124.907 122.820 -0.006 0.000 2.450 226 A HA 0.334 4.691 4.320 0.061 0.000 0.255 226 A C -0.081 177.526 177.584 0.038 0.000 1.096 226 A CA -0.277 51.776 52.037 0.026 0.000 0.778 226 A CB 0.274 19.274 19.000 -0.001 0.000 1.031 226 A HN 0.426 nan 8.150 nan 0.000 0.494 227 V N 4.389 124.352 119.914 0.082 0.000 2.380 227 V HA 0.297 4.454 4.120 0.061 0.000 0.286 227 V C 0.455 176.554 176.094 0.007 0.000 1.015 227 V CA -0.642 61.694 62.300 0.061 0.000 0.834 227 V CB 1.017 32.907 31.823 0.112 0.000 1.009 227 V HN 1.066 nan 8.190 nan 0.000 0.428 228 R N 4.702 125.173 120.500 -0.048 0.000 2.679 228 R HA 0.438 4.814 4.340 0.061 0.000 0.268 228 R C -0.356 175.877 176.300 -0.113 0.000 1.044 228 R CA 0.223 56.249 56.100 -0.123 0.000 1.105 228 R CB 0.552 30.793 30.300 -0.099 0.000 0.989 228 R HN 0.753 nan 8.270 nan 0.000 0.447 229 M N 3.313 122.797 119.600 -0.194 0.000 2.326 229 M HA 0.337 4.854 4.480 0.061 0.000 0.292 229 M C -1.652 174.564 176.300 -0.140 0.000 1.081 229 M CA -0.450 54.774 55.300 -0.127 0.000 0.919 229 M CB 2.117 34.679 32.600 -0.064 0.000 1.634 229 M HN 0.713 nan 8.290 nan 0.000 0.451 230 E N 3.189 123.333 120.200 -0.093 0.000 2.187 230 E HA 0.570 4.957 4.350 0.061 0.000 0.268 230 E C -1.007 175.551 176.600 -0.069 0.000 0.896 230 E CA -0.749 55.602 56.400 -0.083 0.000 0.766 230 E CB 2.191 31.853 29.700 -0.064 0.000 1.142 230 E HN 0.766 nan 8.360 nan 0.000 0.408 231 A N 3.318 126.097 122.820 -0.069 0.000 2.343 231 A HA 0.420 4.777 4.320 0.061 0.000 0.305 231 A C 0.181 177.742 177.584 -0.038 0.000 1.308 231 A CA -0.485 51.519 52.037 -0.055 0.000 0.949 231 A CB -0.087 18.881 19.000 -0.053 0.000 1.148 231 A HN 0.370 nan 8.150 nan 0.000 0.545 232 V N 2.076 121.972 119.914 -0.031 0.000 3.109 232 V HA 0.477 4.634 4.120 0.061 0.000 0.317 232 V C 0.692 176.777 176.094 -0.015 0.000 1.074 232 V CA -0.284 62.002 62.300 -0.022 0.000 1.033 232 V CB 1.003 32.813 31.823 -0.021 0.000 1.111 232 V HN 1.219 nan 8.190 nan 0.000 0.458 233 E N 0.000 120.193 120.200 -0.012 0.000 2.725 233 E HA 0.000 4.387 4.350 0.061 0.000 0.291 233 E CA 0.000 56.395 56.400 -0.008 0.000 0.976 233 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 233 E HN 0.000 nan 8.360 nan 0.000 0.440