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 3hn5_1_B DATA FIRST_RESID 30 DATA SEQUENCE ESXLTGRVXY NGEALQLRGN EAVQLQLYQH GYAKHDPINV YVNQDGXYSA DATA SEQUENCE NLFDGEYQXI TKSGNGPWTS EGRDTINVTV AGNTVQDVEV TPYYLVRDAQ DATA SEQUENCE XTLEGNKVNA SFKVEKVAGG GIDRVFFXLS TTQFVNDAEH NVDRYDETDN DATA SEQUENCE LDAYDETGKL YTFATRDYTD NSXFQTALKR GTLFGRICIW PKGSDQGIYS DATA SEQUENCE KVIRLK 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 30 E HA 0.000 nan 4.350 nan 0.000 0.291 30 E C 0.000 176.561 176.600 -0.065 0.000 1.382 30 E CA 0.000 56.349 56.400 -0.085 0.000 0.976 30 E CB 0.000 29.587 29.700 -0.189 0.000 0.812 34 T N 1.164 115.597 114.554 -0.202 0.000 2.916 34 T HA 1.059 5.409 4.350 0.001 0.000 0.292 34 T C -0.159 174.080 174.700 -0.769 0.000 1.055 34 T CA -0.223 61.553 62.100 -0.541 0.000 1.009 34 T CB 2.182 70.863 68.868 -0.312 0.000 1.118 34 T HN 1.441 nan 8.240 nan 0.000 0.497 35 G N 0.586 108.652 108.800 -1.223 0.000 2.341 35 G HA2 0.574 4.534 3.960 0.001 0.000 0.299 35 G HA3 0.574 4.534 3.960 0.001 0.000 0.299 35 G C -2.010 172.655 174.900 -0.393 0.000 1.274 35 G CA -1.136 43.586 45.100 -0.629 0.000 0.853 35 G HN 0.822 nan 8.290 nan 0.000 0.493 36 R N -0.835 119.636 120.500 -0.047 0.000 2.686 36 R HA 0.693 5.033 4.340 0.001 0.000 0.283 36 R C -0.321 176.035 176.300 0.093 0.000 0.978 36 R CA -0.719 55.405 56.100 0.039 0.000 0.897 36 R CB 2.587 32.887 30.300 -0.000 0.000 1.192 36 R HN 0.402 nan 8.270 nan 0.000 0.457 40 N N 4.216 122.552 118.700 -0.606 0.000 2.714 40 N HA -0.180 4.561 4.740 0.001 0.000 0.252 40 N C 1.004 176.372 175.510 -0.236 0.000 1.014 40 N CA 2.469 55.213 53.050 -0.509 0.000 0.735 40 N CB -1.127 36.907 38.487 -0.754 0.000 0.924 40 N HN 1.848 nan 8.380 nan 0.000 0.540 41 G N -1.043 107.670 108.800 -0.145 0.000 2.217 41 G HA2 -0.340 3.621 3.960 0.001 0.000 0.246 41 G HA3 -0.340 3.621 3.960 0.001 0.000 0.246 41 G C -0.173 174.703 174.900 -0.039 0.000 0.990 41 G CA 0.483 45.537 45.100 -0.078 0.000 0.627 41 G HN 0.622 nan 8.290 nan 0.000 0.522 42 E N 1.012 121.199 120.200 -0.021 0.000 2.134 42 E HA 0.641 4.991 4.350 0.001 0.000 0.278 42 E C 0.682 177.311 176.600 0.048 0.000 0.959 42 E CA -0.179 56.234 56.400 0.023 0.000 0.783 42 E CB 0.958 30.687 29.700 0.049 0.000 1.095 42 E HN 0.709 nan 8.360 nan 0.000 0.399 43 A N 5.328 128.173 122.820 0.042 0.000 2.540 43 A HA 0.133 4.453 4.320 0.001 0.000 0.239 43 A C 0.146 177.782 177.584 0.088 0.000 1.061 43 A CA -0.023 52.047 52.037 0.055 0.000 0.758 43 A CB 0.130 19.156 19.000 0.043 0.000 0.991 43 A HN 0.702 nan 8.150 nan 0.000 0.502 44 L N 2.337 123.627 121.223 0.111 0.000 2.417 44 L HA 0.184 4.525 4.340 0.001 0.000 0.268 44 L C 0.384 177.344 176.870 0.150 0.000 1.158 44 L CA -0.423 54.507 54.840 0.150 0.000 0.819 44 L CB 0.583 42.767 42.059 0.208 0.000 1.112 44 L HN 0.663 nan 8.230 nan 0.000 0.458 45 Q N 4.364 124.257 119.800 0.155 0.000 2.322 45 Q HA 0.557 4.898 4.340 0.001 0.000 0.256 45 Q C -0.643 175.495 176.000 0.230 0.000 0.960 45 Q CA -0.034 55.859 55.803 0.151 0.000 0.934 45 Q CB 1.817 30.641 28.738 0.144 0.000 1.200 45 Q HN 0.495 nan 8.270 nan 0.000 0.435 46 L N 0.791 122.103 121.223 0.147 0.000 2.277 46 L HA 0.588 4.928 4.340 0.001 0.000 0.254 46 L C 0.165 176.976 176.870 -0.099 0.000 1.044 46 L CA -1.202 53.741 54.840 0.172 0.000 0.842 46 L CB 1.840 44.006 42.059 0.178 0.000 1.422 46 L HN 0.401 nan 8.230 nan 0.000 0.422 47 R N 0.062 120.550 120.500 -0.019 0.000 2.347 47 R HA 0.406 4.747 4.340 0.001 0.000 0.304 47 R C 0.111 176.412 176.300 0.002 0.000 1.072 47 R CA 0.065 56.112 56.100 -0.087 0.000 0.980 47 R CB 0.953 31.306 30.300 0.088 0.000 0.986 47 R HN 0.784 nan 8.270 nan 0.000 0.448 48 G N 2.054 110.846 108.800 -0.014 0.000 2.504 48 G HA2 -0.018 3.943 3.960 0.001 0.000 0.257 48 G HA3 -0.018 3.943 3.960 0.001 0.000 0.257 48 G C -0.227 174.664 174.900 -0.016 0.000 1.451 48 G CA -0.370 44.737 45.100 0.012 0.000 1.059 48 G HN 0.878 nan 8.290 nan 0.000 0.550 49 N N -0.038 118.623 118.700 -0.065 0.000 2.688 49 N HA -0.210 4.531 4.740 0.001 0.000 0.258 49 N C 0.351 175.786 175.510 -0.125 0.000 1.016 49 N CA 1.321 54.298 53.050 -0.122 0.000 0.747 49 N CB -1.201 37.203 38.487 -0.139 0.000 0.895 49 N HN 0.761 nan 8.380 nan 0.000 0.543 50 E N -3.655 116.475 120.200 -0.117 0.000 3.413 50 E HA -0.316 4.035 4.350 0.001 0.000 0.300 50 E C 0.901 177.514 176.600 0.021 0.000 0.891 50 E CA 0.794 57.072 56.400 -0.203 0.000 1.050 50 E CB -1.645 27.654 29.700 -0.669 0.000 1.534 50 E HN 0.640 nan 8.360 nan 0.000 0.436 51 A N 0.259 123.117 122.820 0.062 0.000 1.968 51 A HA 0.112 4.432 4.320 0.001 0.000 0.217 51 A C 1.106 178.762 177.584 0.119 0.000 1.169 51 A CA 1.213 53.302 52.037 0.086 0.000 0.638 51 A CB 0.574 19.622 19.000 0.080 0.000 0.812 51 A HN 0.081 nan 8.150 nan 0.000 0.446 52 V N 0.841 120.853 119.914 0.162 0.000 2.588 52 V HA 0.472 4.592 4.120 0.001 0.000 0.304 52 V C -0.613 175.604 176.094 0.205 0.000 1.042 52 V CA -0.670 61.721 62.300 0.152 0.000 0.877 52 V CB 1.522 33.431 31.823 0.145 0.000 0.996 52 V HN 0.693 nan 8.190 nan 0.000 0.425 53 Q N 4.663 124.545 119.800 0.136 0.000 2.421 53 Q HA 0.844 5.184 4.340 0.001 0.000 0.280 53 Q C -1.874 174.118 176.000 -0.013 0.000 1.085 53 Q CA -0.957 54.835 55.803 -0.017 0.000 0.807 53 Q CB 2.754 31.386 28.738 -0.177 0.000 1.405 53 Q HN 0.568 nan 8.270 nan 0.000 0.419 54 L N 0.781 121.918 121.223 -0.143 0.000 2.332 54 L HA 0.519 4.859 4.340 0.001 0.000 0.269 54 L C -0.283 176.475 176.870 -0.187 0.000 1.016 54 L CA -0.976 53.778 54.840 -0.143 0.000 0.809 54 L CB 1.911 43.795 42.059 -0.291 0.000 1.280 54 L HN 0.655 nan 8.230 nan 0.000 0.447 55 Q N 1.938 121.678 119.800 -0.100 0.000 2.340 55 Q HA 0.605 4.945 4.340 0.001 0.000 0.268 55 Q C -1.461 174.474 176.000 -0.108 0.000 1.031 55 Q CA -0.585 55.137 55.803 -0.135 0.000 0.804 55 Q CB 2.971 31.701 28.738 -0.013 0.000 1.286 55 Q HN 0.438 nan 8.270 nan 0.000 0.448 56 L N 3.016 124.112 121.223 -0.211 0.000 2.305 56 L HA 0.476 4.816 4.340 0.001 0.000 0.284 56 L C -1.212 175.585 176.870 -0.122 0.000 1.013 56 L CA -0.737 54.067 54.840 -0.061 0.000 0.819 56 L CB 0.680 42.697 42.059 -0.070 0.000 1.227 56 L HN 0.567 nan 8.230 nan 0.000 0.417 57 Y N 2.055 122.424 120.300 0.116 0.000 2.330 57 Y HA 0.263 4.813 4.550 0.001 0.000 0.336 57 Y C 1.019 176.907 175.900 -0.020 0.000 1.036 57 Y CA -0.335 57.806 58.100 0.068 0.000 1.125 57 Y CB 1.729 40.264 38.460 0.125 0.000 1.194 57 Y HN 0.561 nan 8.280 nan 0.000 0.469 58 Q N 0.958 120.689 119.800 -0.114 0.000 2.378 58 Q HA 0.082 4.422 4.340 0.001 0.000 0.229 58 Q C -0.069 175.701 176.000 -0.384 0.000 0.882 58 Q CA 0.481 56.029 55.803 -0.424 0.000 0.936 58 Q CB 0.595 28.865 28.738 -0.780 0.000 1.092 58 Q HN 0.901 nan 8.270 nan 0.000 0.535 59 H N -0.227 118.890 119.070 0.079 0.000 2.475 59 H HA 0.421 4.977 4.556 0.001 0.000 0.276 59 H C 0.020 175.392 175.328 0.074 0.000 1.126 59 H CA -0.012 56.066 56.048 0.049 0.000 1.023 59 H CB 1.059 30.837 29.762 0.026 0.000 1.669 59 H HN 0.256 nan 8.280 nan 0.000 0.573 60 G N 0.145 109.047 108.800 0.169 0.000 2.705 60 G HA2 -0.331 3.629 3.960 0.001 0.000 0.686 60 G HA3 -0.331 3.629 3.960 0.001 0.000 0.686 60 G C -0.217 174.765 174.900 0.137 0.000 1.285 60 G CA -0.440 44.738 45.100 0.130 0.000 0.800 60 G HN 0.278 nan 8.290 nan 0.000 0.611 61 Y N 1.498 121.714 120.300 -0.140 0.000 2.293 61 Y HA 0.168 4.718 4.550 0.001 0.000 0.291 61 Y C 2.955 178.793 175.900 -0.104 0.000 1.137 61 Y CA 2.776 60.656 58.100 -0.367 0.000 1.202 61 Y CB -0.385 37.855 38.460 -0.368 0.000 0.990 61 Y HN 1.011 nan 8.280 nan 0.000 0.537 62 A N -0.623 122.226 122.820 0.049 0.000 2.019 62 A HA -0.175 4.145 4.320 0.001 0.000 0.219 62 A C 2.218 179.891 177.584 0.149 0.000 1.164 62 A CA 1.706 53.783 52.037 0.066 0.000 0.644 62 A CB -0.721 18.327 19.000 0.080 0.000 0.805 62 A HN 0.212 nan 8.150 nan 0.000 0.449 63 K N -0.212 120.247 120.400 0.098 0.000 2.439 63 K HA -0.064 4.256 4.320 0.001 0.000 0.197 63 K C 0.739 177.166 176.600 -0.289 0.000 1.041 63 K CA 0.820 57.090 56.287 -0.027 0.000 0.970 63 K CB -1.068 31.458 32.500 0.043 0.000 0.773 63 K HN 1.019 nan 8.250 nan 0.000 0.479 64 H N -0.103 119.031 119.070 0.107 0.000 2.655 64 H HA -0.167 4.389 4.556 0.001 0.000 0.313 64 H C -1.067 174.328 175.328 0.113 0.000 1.141 64 H CA 1.191 57.304 56.048 0.109 0.000 1.138 64 H CB -2.556 27.201 29.762 -0.008 0.000 1.446 64 H HN 0.621 nan 8.280 nan 0.000 0.415 65 D N -0.296 120.139 120.400 0.058 0.000 2.938 65 D HA 0.278 4.918 4.640 0.001 0.000 0.369 65 D C -2.336 173.886 176.300 -0.130 0.000 1.301 65 D CA -1.360 52.618 54.000 -0.037 0.000 0.805 65 D CB 1.037 41.823 40.800 -0.023 0.000 1.161 65 D HN 0.364 nan 8.370 nan 0.000 0.474 66 P HA 0.317 nan 4.420 nan 0.000 0.274 66 P C 0.302 177.431 177.300 -0.286 0.000 1.237 66 P CA -0.547 62.187 63.100 -0.611 0.000 0.793 66 P CB 1.658 32.778 31.700 -0.966 0.000 0.977 67 I N 2.156 122.582 120.570 -0.239 0.000 2.395 67 I HA 0.119 4.290 4.170 0.001 0.000 0.289 67 I C 0.826 176.813 176.117 -0.215 0.000 1.023 67 I CA -0.420 60.790 61.300 -0.151 0.000 1.350 67 I CB 0.195 38.140 38.000 -0.091 0.000 1.409 67 I HN 0.192 nan 8.210 nan 0.000 0.507 68 N N 6.259 124.832 118.700 -0.212 0.000 2.499 68 N HA 0.344 5.084 4.740 0.001 0.000 0.281 68 N C -0.822 174.395 175.510 -0.488 0.000 1.098 68 N CA -0.328 52.502 53.050 -0.368 0.000 0.979 68 N CB 2.219 40.466 38.487 -0.400 0.000 1.121 68 N HN 0.187 nan 8.380 nan 0.000 0.466 69 V N 2.893 122.457 119.914 -0.583 0.000 2.483 69 V HA 0.290 4.410 4.120 0.001 0.000 0.297 69 V C -0.978 174.801 176.094 -0.526 0.000 1.027 69 V CA -0.734 61.288 62.300 -0.463 0.000 0.855 69 V CB 0.568 32.150 31.823 -0.402 0.000 0.995 69 V HN 0.476 nan 8.190 nan 0.000 0.424 70 Y N 3.132 123.436 120.300 0.005 0.000 2.334 70 Y HA 0.592 5.143 4.550 0.001 0.000 0.328 70 Y C 0.340 176.291 175.900 0.085 0.000 1.130 70 Y CA -0.688 57.431 58.100 0.032 0.000 1.163 70 Y CB 1.613 40.084 38.460 0.018 0.000 1.207 70 Y HN 0.369 nan 8.280 nan 0.000 0.471 71 V N 4.001 124.062 119.914 0.244 0.000 2.539 71 V HA 0.292 4.412 4.120 0.001 0.000 0.292 71 V C -0.043 176.158 176.094 0.178 0.000 1.045 71 V CA -1.015 61.417 62.300 0.221 0.000 0.945 71 V CB 1.330 33.287 31.823 0.223 0.000 0.993 71 V HN 0.905 nan 8.190 nan 0.000 0.464 72 N N 2.782 121.570 118.700 0.146 0.000 2.476 72 N HA 0.140 4.881 4.740 0.001 0.000 0.287 72 N C 0.792 176.358 175.510 0.093 0.000 1.262 72 N CA -0.560 52.552 53.050 0.102 0.000 0.980 72 N CB 0.466 39.005 38.487 0.087 0.000 1.163 72 N HN 0.623 nan 8.380 nan 0.000 0.592 73 Q N -1.348 118.499 119.800 0.079 0.000 2.234 73 Q HA -0.115 4.225 4.340 0.001 0.000 0.206 73 Q C -0.206 175.821 176.000 0.045 0.000 0.980 73 Q CA 1.509 57.336 55.803 0.041 0.000 0.869 73 Q CB -0.013 28.759 28.738 0.057 0.000 0.912 73 Q HN 0.580 nan 8.270 nan 0.000 0.436 74 D N -0.631 119.807 120.400 0.063 0.000 2.368 74 D HA 0.179 4.820 4.640 0.001 0.000 0.218 74 D C 0.464 176.808 176.300 0.074 0.000 1.112 74 D CA 0.770 54.805 54.000 0.058 0.000 0.834 74 D CB 0.591 41.417 40.800 0.043 0.000 0.953 74 D HN 0.382 nan 8.370 nan 0.000 0.505 78 S N 1.626 117.419 115.700 0.155 0.000 2.572 78 S HA 0.927 5.397 4.470 0.001 0.000 0.274 78 S C -1.635 173.040 174.600 0.125 0.000 1.150 78 S CA 0.178 58.409 58.200 0.052 0.000 0.944 78 S CB 1.138 64.326 63.200 -0.019 0.000 1.071 78 S HN 1.726 nan 8.310 nan 0.000 0.479 79 A N 3.899 126.771 122.820 0.086 0.000 2.486 79 A HA 0.750 5.071 4.320 0.001 0.000 0.300 79 A C -1.247 176.310 177.584 -0.044 0.000 1.048 79 A CA -0.861 51.185 52.037 0.017 0.000 0.696 79 A CB 1.250 20.244 19.000 -0.010 0.000 1.278 79 A HN 0.725 nan 8.150 nan 0.000 0.405 80 N N 1.616 120.274 118.700 -0.071 0.000 2.426 80 N HA 0.637 5.377 4.740 0.001 0.000 0.257 80 N C -0.992 174.415 175.510 -0.172 0.000 1.002 80 N CA 0.073 53.056 53.050 -0.112 0.000 0.942 80 N CB 1.221 39.644 38.487 -0.106 0.000 1.112 80 N HN 0.598 nan 8.380 nan 0.000 0.499 81 L N 1.149 122.257 121.223 -0.192 0.000 2.327 81 L HA 0.571 4.911 4.340 0.001 0.000 0.258 81 L C -0.424 176.319 176.870 -0.213 0.000 1.024 81 L CA -1.021 53.698 54.840 -0.200 0.000 0.825 81 L CB 1.199 43.140 42.059 -0.196 0.000 1.386 81 L HN 0.223 nan 8.230 nan 0.000 0.417 82 F N 0.081 120.100 119.950 0.115 0.000 2.429 82 F HA 0.143 4.670 4.527 0.001 0.000 0.348 82 F C 0.816 176.729 175.800 0.189 0.000 1.109 82 F CA -0.292 57.784 58.000 0.126 0.000 1.232 82 F CB 0.122 39.191 39.000 0.114 0.000 1.157 82 F HN 0.342 nan 8.300 nan 0.000 0.564 83 D N 1.323 121.923 120.400 0.333 0.000 2.478 83 D HA 0.388 5.028 4.640 0.001 0.000 0.234 83 D C 0.614 177.059 176.300 0.242 0.000 1.154 83 D CA 1.135 55.284 54.000 0.249 0.000 0.874 83 D CB 0.720 41.616 40.800 0.160 0.000 1.198 83 D HN 0.799 nan 8.370 nan 0.000 0.455 84 G N 0.938 109.862 108.800 0.207 0.000 2.362 84 G HA2 0.199 4.159 3.960 0.001 0.000 0.288 84 G HA3 0.199 4.159 3.960 0.001 0.000 0.288 84 G C -1.559 173.361 174.900 0.033 0.000 1.305 84 G CA -0.899 44.229 45.100 0.047 0.000 0.910 84 G HN 0.327 nan 8.290 nan 0.000 0.518 85 E N -0.424 119.672 120.200 -0.172 0.000 2.175 85 E HA 0.705 5.055 4.350 0.001 0.000 0.278 85 E C -1.324 175.088 176.600 -0.313 0.000 0.969 85 E CA -0.320 56.022 56.400 -0.097 0.000 0.796 85 E CB 1.597 31.259 29.700 -0.063 0.000 1.104 85 E HN 0.460 nan 8.360 nan 0.000 0.395 86 Y N 0.443 120.753 120.300 0.016 0.000 2.545 86 Y HA 0.387 4.937 4.550 0.000 0.000 0.348 86 Y C 0.209 176.130 175.900 0.036 0.000 1.002 86 Y CA -0.906 57.205 58.100 0.018 0.000 1.039 86 Y CB 1.833 40.299 38.460 0.011 0.000 1.271 86 Y HN 0.376 nan 8.280 nan 0.000 0.467 90 T N 2.177 116.782 114.554 0.085 0.000 2.900 90 T HA 0.159 4.510 4.350 0.001 0.000 0.307 90 T C -0.069 174.761 174.700 0.217 0.000 1.065 90 T CA -0.439 61.763 62.100 0.171 0.000 1.105 90 T CB 0.870 69.902 68.868 0.275 0.000 0.979 90 T HN 0.636 nan 8.240 nan 0.000 0.544 91 K N 1.854 122.382 120.400 0.214 0.000 2.349 91 K HA 0.160 4.480 4.320 0.001 0.000 0.288 91 K C 0.427 177.138 176.600 0.186 0.000 1.058 91 K CA -0.309 56.088 56.287 0.183 0.000 0.953 91 K CB 0.361 32.936 32.500 0.124 0.000 0.997 91 K HN 0.694 nan 8.250 nan 0.000 0.477 92 S N 3.276 119.084 115.700 0.180 0.000 2.596 92 S HA 0.117 4.588 4.470 0.001 0.000 0.298 92 S C 1.118 175.780 174.600 0.104 0.000 1.255 92 S CA 1.276 59.566 58.200 0.151 0.000 1.083 92 S CB -0.398 62.889 63.200 0.145 0.000 0.837 92 S HN 0.959 nan 8.310 nan 0.000 0.499 93 G N 4.050 112.900 108.800 0.084 0.000 2.184 93 G HA2 -0.295 3.665 3.960 0.001 0.000 0.264 93 G HA3 -0.295 3.665 3.960 0.001 0.000 0.264 93 G C 0.080 174.960 174.900 -0.033 0.000 0.975 93 G CA 0.404 45.526 45.100 0.036 0.000 0.642 93 G HN 0.837 nan 8.290 nan 0.000 0.536 94 N N 0.380 119.051 118.700 -0.047 0.000 2.457 94 N HA 0.528 5.269 4.740 0.001 0.000 0.250 94 N C 0.187 175.456 175.510 -0.402 0.000 0.982 94 N CA 0.498 53.478 53.050 -0.115 0.000 0.941 94 N CB 0.779 39.269 38.487 0.006 0.000 1.120 94 N HN 1.302 nan 8.380 nan 0.000 0.505 95 G N 3.328 111.746 108.800 -0.638 0.000 2.465 95 G HA2 -0.097 3.863 3.960 0.001 0.000 0.681 95 G HA3 -0.097 3.863 3.960 0.001 0.000 0.681 95 G C -3.143 171.018 174.900 -1.233 0.000 1.340 95 G CA -0.951 43.354 45.100 -1.326 0.000 0.884 95 G HN 0.413 nan 8.290 nan 0.000 0.650 96 P HA 0.367 nan 4.420 nan 0.000 0.225 96 P C -0.688 176.681 177.300 0.115 0.000 1.813 96 P CA 0.123 63.093 63.100 -0.217 0.000 1.013 96 P CB -1.107 30.499 31.700 -0.157 0.000 1.961 97 W N -0.168 121.158 121.300 0.045 0.000 3.074 97 W HA 0.557 5.217 4.660 0.000 0.000 0.332 97 W C -0.458 175.773 176.519 -0.480 0.000 1.253 97 W CA -0.923 56.234 57.345 -0.312 0.000 1.180 97 W CB -0.127 29.228 29.460 -0.176 0.000 1.445 97 W HN -0.053 nan 8.180 nan 0.000 0.573 98 T N -1.733 112.615 114.554 -0.344 0.000 2.810 98 T HA 0.369 4.720 4.350 0.001 0.000 0.277 98 T C 0.907 175.638 174.700 0.052 0.000 0.973 98 T CA 0.109 62.065 62.100 -0.242 0.000 0.949 98 T CB 1.106 69.801 68.868 -0.288 0.000 1.075 98 T HN 0.958 nan 8.240 nan 0.000 0.537 99 S N -1.781 113.947 115.700 0.046 0.000 2.631 99 S HA 0.128 4.598 4.470 0.001 0.000 0.217 99 S C 0.404 175.017 174.600 0.023 0.000 0.958 99 S CA -0.341 57.902 58.200 0.072 0.000 0.920 99 S CB -0.556 62.686 63.200 0.070 0.000 0.776 99 S HN 0.779 nan 8.310 nan 0.000 0.517 100 E N 1.891 122.083 120.200 -0.013 0.000 2.417 100 E HA 0.419 4.769 4.350 0.001 0.000 0.261 100 E C 1.244 177.826 176.600 -0.030 0.000 1.000 100 E CA 1.015 57.400 56.400 -0.026 0.000 0.919 100 E CB -0.160 29.513 29.700 -0.045 0.000 0.955 100 E HN 0.436 nan 8.360 nan 0.000 0.455 101 G N 4.305 113.089 108.800 -0.026 0.000 2.162 101 G HA2 -0.391 3.569 3.960 0.001 0.000 0.260 101 G HA3 -0.391 3.569 3.960 0.001 0.000 0.260 101 G C 0.363 175.236 174.900 -0.045 0.000 0.976 101 G CA 0.414 45.493 45.100 -0.035 0.000 0.655 101 G HN 0.596 nan 8.290 nan 0.000 0.533 102 R N 0.716 121.197 120.500 -0.031 0.000 2.351 102 R HA 0.483 4.823 4.340 0.001 0.000 0.318 102 R C -0.846 175.423 176.300 -0.051 0.000 1.055 102 R CA 0.157 56.240 56.100 -0.028 0.000 0.968 102 R CB 0.337 30.650 30.300 0.022 0.000 0.974 102 R HN 0.192 nan 8.270 nan 0.000 0.439 103 D N 1.765 122.123 120.400 -0.070 0.000 2.599 103 D HA 0.132 4.772 4.640 0.001 0.000 0.252 103 D C -1.012 175.225 176.300 -0.104 0.000 1.232 103 D CA -0.300 53.638 54.000 -0.102 0.000 0.819 103 D CB 1.951 42.701 40.800 -0.083 0.000 1.401 103 D HN 0.559 nan 8.370 nan 0.000 0.429 104 T N -0.355 114.114 114.554 -0.141 0.000 2.919 104 T HA 0.547 4.897 4.350 0.001 0.000 0.302 104 T C 0.716 175.387 174.700 -0.049 0.000 1.031 104 T CA -0.344 61.697 62.100 -0.099 0.000 1.127 104 T CB 0.290 69.079 68.868 -0.132 0.000 0.952 104 T HN 0.258 nan 8.240 nan 0.000 0.540 105 I N 2.784 123.345 120.570 -0.015 0.000 2.378 105 I HA 0.276 4.446 4.170 0.001 0.000 0.291 105 I C -0.008 176.124 176.117 0.026 0.000 0.992 105 I CA -1.006 60.293 61.300 -0.001 0.000 1.154 105 I CB 1.298 39.297 38.000 -0.000 0.000 1.315 105 I HN 0.573 nan 8.210 nan 0.000 0.448 106 N N 5.998 124.712 118.700 0.023 0.000 2.430 106 N HA 0.311 5.051 4.740 0.001 0.000 0.265 106 N C -0.855 174.690 175.510 0.058 0.000 1.100 106 N CA -0.096 52.979 53.050 0.042 0.000 0.961 106 N CB 1.693 40.194 38.487 0.023 0.000 1.075 106 N HN 0.199 nan 8.380 nan 0.000 0.478 107 V N 1.890 121.862 119.914 0.097 0.000 2.487 107 V HA 0.350 4.471 4.120 0.001 0.000 0.298 107 V C 0.173 176.357 176.094 0.150 0.000 1.028 107 V CA -0.745 61.622 62.300 0.111 0.000 0.860 107 V CB 1.915 33.807 31.823 0.114 0.000 0.991 107 V HN 0.499 nan 8.190 nan 0.000 0.427 108 T N 4.370 118.990 114.554 0.110 0.000 2.753 108 T HA 0.404 4.754 4.350 0.001 0.000 0.297 108 T C -0.114 174.660 174.700 0.123 0.000 0.981 108 T CA -0.223 61.946 62.100 0.115 0.000 0.956 108 T CB 1.082 69.991 68.868 0.069 0.000 0.936 108 T HN 0.364 nan 8.240 nan 0.000 0.463 109 V N 3.453 123.478 119.914 0.186 0.000 2.385 109 V HA 0.642 4.762 4.120 0.001 0.000 0.269 109 V C 0.302 176.469 176.094 0.121 0.000 1.043 109 V CA -0.551 61.833 62.300 0.141 0.000 0.906 109 V CB 0.707 32.628 31.823 0.163 0.000 0.995 109 V HN 1.013 nan 8.190 nan 0.000 0.467 110 A N 4.620 127.486 122.820 0.076 0.000 2.745 110 A HA 0.776 5.096 4.320 0.001 0.000 0.301 110 A C 0.428 178.039 177.584 0.044 0.000 1.188 110 A CA 0.134 52.208 52.037 0.062 0.000 0.746 110 A CB 0.469 19.498 19.000 0.049 0.000 1.207 110 A HN 1.801 nan 8.150 nan 0.000 0.432 111 G N 2.158 110.985 108.800 0.045 0.000 2.692 111 G HA2 -0.203 3.758 3.960 0.001 0.000 0.248 111 G HA3 -0.203 3.758 3.960 0.001 0.000 0.248 111 G C -0.294 174.614 174.900 0.013 0.000 1.340 111 G CA -0.327 44.788 45.100 0.026 0.000 0.896 111 G HN 1.004 nan 8.290 nan 0.000 0.570 112 N N 0.758 119.457 118.700 -0.001 0.000 2.412 112 N HA 0.423 5.163 4.740 0.001 0.000 0.258 112 N C 0.199 175.701 175.510 -0.014 0.000 1.236 112 N CA 1.021 54.062 53.050 -0.016 0.000 0.882 112 N CB 0.708 39.181 38.487 -0.023 0.000 1.066 112 N HN 0.741 nan 8.380 nan 0.000 0.465 113 T N 0.601 115.142 114.554 -0.021 0.000 2.952 113 T HA 0.370 4.721 4.350 0.001 0.000 0.305 113 T C -0.424 174.257 174.700 -0.031 0.000 1.064 113 T CA -0.582 61.511 62.100 -0.013 0.000 1.008 113 T CB 1.727 70.600 68.868 0.008 0.000 1.078 113 T HN 0.029 nan 8.240 nan 0.000 0.459 114 V N 3.026 122.922 119.914 -0.030 0.000 2.427 114 V HA 0.737 4.857 4.120 0.001 0.000 0.286 114 V C -0.395 175.692 176.094 -0.011 0.000 1.034 114 V CA -0.484 61.786 62.300 -0.050 0.000 0.893 114 V CB 1.563 33.352 31.823 -0.056 0.000 0.982 114 V HN 0.835 nan 8.190 nan 0.000 0.452 115 Q N 3.081 122.888 119.800 0.010 0.000 2.296 115 Q HA 0.384 4.724 4.340 0.001 0.000 0.254 115 Q C -1.527 174.543 176.000 0.116 0.000 0.936 115 Q CA -0.360 55.484 55.803 0.069 0.000 0.834 115 Q CB 1.648 30.452 28.738 0.110 0.000 1.340 115 Q HN 0.741 nan 8.270 nan 0.000 0.428 116 D N 1.487 121.922 120.400 0.057 0.000 2.294 116 D HA 0.517 5.158 4.640 0.001 0.000 0.250 116 D C -0.627 175.697 176.300 0.041 0.000 1.058 116 D CA -0.279 53.757 54.000 0.060 0.000 0.950 116 D CB 1.636 42.440 40.800 0.006 0.000 1.158 116 D HN 0.302 nan 8.370 nan 0.000 0.453 117 V N 1.135 121.058 119.914 0.015 0.000 2.487 117 V HA 0.219 4.339 4.120 0.001 0.000 0.298 117 V C -0.084 175.941 176.094 -0.115 0.000 1.028 117 V CA -0.828 61.435 62.300 -0.060 0.000 0.860 117 V CB 1.722 33.485 31.823 -0.100 0.000 0.991 117 V HN 0.401 nan 8.190 nan 0.000 0.427 118 E N 3.839 123.969 120.200 -0.116 0.000 2.227 118 E HA 0.623 4.973 4.350 0.001 0.000 0.282 118 E C -0.591 175.892 176.600 -0.194 0.000 1.015 118 E CA -0.321 56.011 56.400 -0.113 0.000 0.823 118 E CB 1.656 31.317 29.700 -0.066 0.000 1.081 118 E HN 0.662 nan 8.360 nan 0.000 0.396 119 V N 0.931 120.707 119.914 -0.230 0.000 3.126 119 V HA 0.689 4.809 4.120 0.001 0.000 0.314 119 V C -0.406 175.601 176.094 -0.145 0.000 1.138 119 V CA -0.833 61.249 62.300 -0.364 0.000 1.034 119 V CB 2.145 33.383 31.823 -0.975 0.000 1.075 119 V HN 0.606 nan 8.190 nan 0.000 0.442 120 T N 3.685 118.138 114.554 -0.168 0.000 2.929 120 T HA 0.508 4.858 4.350 0.001 0.000 0.331 120 T C -2.675 171.868 174.700 -0.261 0.000 1.120 120 T CA -0.879 61.088 62.100 -0.220 0.000 0.973 120 T CB 0.831 69.603 68.868 -0.160 0.000 1.036 120 T HN 0.692 nan 8.240 nan 0.000 0.502 121 P HA 0.139 nan 4.420 nan 0.000 0.270 121 P C 0.153 177.280 177.300 -0.289 0.000 1.223 121 P CA -0.338 62.639 63.100 -0.204 0.000 0.785 121 P CB 0.674 32.248 31.700 -0.210 0.000 0.923 122 Y N 0.009 120.239 120.300 -0.117 0.000 2.153 122 Y HA -0.019 4.531 4.550 0.001 0.000 0.289 122 Y C 0.753 176.294 175.900 -0.599 0.000 1.127 122 Y CA 1.681 59.628 58.100 -0.255 0.000 1.131 122 Y CB -0.343 38.095 38.460 -0.037 0.000 0.995 122 Y HN 0.306 nan 8.280 nan 0.000 0.505 123 Y N -1.553 118.809 120.300 0.103 0.000 2.588 123 Y HA 0.592 5.143 4.550 0.001 0.000 0.343 123 Y C -0.905 175.003 175.900 0.014 0.000 1.065 123 Y CA -1.583 56.544 58.100 0.045 0.000 1.038 123 Y CB 1.591 40.075 38.460 0.040 0.000 1.297 123 Y HN -0.380 nan 8.280 nan 0.000 0.467 124 L N 1.631 122.973 121.223 0.198 0.000 2.370 124 L HA 0.689 5.030 4.340 0.001 0.000 0.266 124 L C -1.147 175.809 176.870 0.142 0.000 1.002 124 L CA -1.351 53.571 54.840 0.137 0.000 0.818 124 L CB 2.184 44.322 42.059 0.131 0.000 1.325 124 L HN 0.285 nan 8.230 nan 0.000 0.418 125 V N 3.078 123.035 119.914 0.073 0.000 2.385 125 V HA 0.425 4.545 4.120 0.001 0.000 0.269 125 V C 0.050 176.221 176.094 0.130 0.000 1.043 125 V CA -0.642 61.687 62.300 0.049 0.000 0.906 125 V CB 0.714 32.462 31.823 -0.124 0.000 0.995 125 V HN 0.587 nan 8.190 nan 0.000 0.467 126 R N 2.635 123.261 120.500 0.209 0.000 2.732 126 R HA 0.369 4.709 4.340 0.001 0.000 0.278 126 R C 0.244 176.662 176.300 0.197 0.000 0.976 126 R CA -0.988 55.219 56.100 0.179 0.000 0.963 126 R CB 0.531 30.929 30.300 0.163 0.000 1.150 126 R HN 0.744 nan 8.270 nan 0.000 0.478 127 D N 0.398 120.885 120.400 0.146 0.000 2.737 127 D HA -0.188 4.452 4.640 0.001 0.000 0.233 127 D C -0.711 175.689 176.300 0.166 0.000 1.155 127 D CA 0.972 55.052 54.000 0.133 0.000 0.667 127 D CB -0.486 40.384 40.800 0.117 0.000 1.060 127 D HN 0.712 nan 8.370 nan 0.000 0.427 128 A N 0.513 123.437 122.820 0.175 0.000 2.540 128 A HA 0.386 4.706 4.320 0.001 0.000 0.239 128 A C 0.680 178.349 177.584 0.141 0.000 1.061 128 A CA 0.498 52.652 52.037 0.195 0.000 0.758 128 A CB 0.445 19.530 19.000 0.142 0.000 0.991 128 A HN 0.387 nan 8.150 nan 0.000 0.502 132 L N 1.389 122.623 121.223 0.019 0.000 2.296 132 L HA 0.850 5.190 4.340 0.001 0.000 0.286 132 L C -0.251 176.654 176.870 0.059 0.000 1.023 132 L CA -0.189 54.689 54.840 0.064 0.000 0.812 132 L CB 1.303 43.389 42.059 0.044 0.000 1.223 132 L HN 0.968 nan 8.230 nan 0.000 0.421 133 E N 4.266 124.516 120.200 0.084 0.000 2.460 133 E HA 0.540 4.891 4.350 0.001 0.000 0.249 133 E C 0.446 177.097 176.600 0.085 0.000 0.962 133 E CA 0.239 56.678 56.400 0.064 0.000 0.787 133 E CB 0.539 30.266 29.700 0.044 0.000 1.341 133 E HN 0.992 nan 8.360 nan 0.000 0.407 134 G N 4.590 113.444 108.800 0.090 0.000 2.574 134 G HA2 -0.382 3.578 3.960 0.001 0.000 0.301 134 G HA3 -0.382 3.578 3.960 0.001 0.000 0.301 134 G C 0.574 175.594 174.900 0.199 0.000 1.166 134 G CA 0.399 45.563 45.100 0.107 0.000 0.971 134 G HN 0.581 nan 8.290 nan 0.000 0.542 135 N N 2.019 120.818 118.700 0.165 0.000 2.235 135 N HA 0.177 4.917 4.740 0.001 0.000 0.209 135 N C 0.230 175.759 175.510 0.031 0.000 1.122 135 N CA 0.517 53.672 53.050 0.175 0.000 0.845 135 N CB 0.517 39.045 38.487 0.068 0.000 1.004 135 N HN 0.530 nan 8.380 nan 0.000 0.499 136 K N 0.383 120.839 120.400 0.093 0.000 2.164 136 K HA 0.532 4.853 4.320 0.001 0.000 0.258 136 K C -0.699 175.984 176.600 0.139 0.000 0.951 136 K CA -0.579 55.742 56.287 0.057 0.000 0.844 136 K CB 2.708 35.221 32.500 0.021 0.000 1.099 136 K HN -0.283 nan 8.250 nan 0.000 0.435 137 V N 2.973 122.980 119.914 0.154 0.000 2.540 137 V HA 0.297 4.417 4.120 0.001 0.000 0.302 137 V C -0.610 175.511 176.094 0.045 0.000 1.035 137 V CA -0.997 61.376 62.300 0.122 0.000 0.873 137 V CB 1.717 33.651 31.823 0.185 0.000 0.992 137 V HN 0.734 nan 8.190 nan 0.000 0.428 138 N N 2.774 121.474 118.700 0.000 0.000 2.321 138 N HA 0.824 5.565 4.740 0.001 0.000 0.299 138 N C -0.675 174.818 175.510 -0.028 0.000 1.048 138 N CA -0.204 52.861 53.050 0.026 0.000 0.836 138 N CB 2.398 40.913 38.487 0.048 0.000 1.269 138 N HN 0.858 nan 8.380 nan 0.000 0.486 139 A N 0.852 123.713 122.820 0.069 0.000 2.449 139 A HA 0.758 5.079 4.320 0.001 0.000 0.302 139 A C -0.659 177.189 177.584 0.440 0.000 1.048 139 A CA -0.553 51.559 52.037 0.125 0.000 0.708 139 A CB 1.101 19.980 19.000 -0.203 0.000 1.274 139 A HN 0.647 nan 8.150 nan 0.000 0.410 140 S N 0.284 116.215 115.700 0.384 0.000 2.596 140 S HA 0.947 5.417 4.470 0.001 0.000 0.270 140 S C -0.785 174.068 174.600 0.422 0.000 1.155 140 S CA -0.469 57.939 58.200 0.346 0.000 0.827 140 S CB 1.336 64.619 63.200 0.137 0.000 1.130 140 S HN 2.009 nan 8.310 nan 0.000 0.467 141 F N -1.735 118.321 119.950 0.177 0.000 2.773 141 F HA 0.747 5.274 4.527 0.000 0.000 0.314 141 F C -1.613 174.259 175.800 0.120 0.000 1.160 141 F CA -1.141 56.940 58.000 0.136 0.000 0.920 141 F CB 0.996 40.076 39.000 0.134 0.000 1.323 141 F HN 0.635 nan 8.300 nan 0.000 0.457 142 K N 1.686 122.243 120.400 0.262 0.000 2.182 142 K HA 0.643 4.964 4.320 0.001 0.000 0.262 142 K C -1.257 175.534 176.600 0.319 0.000 0.957 142 K CA -1.104 55.278 56.287 0.159 0.000 0.842 142 K CB 2.673 35.256 32.500 0.138 0.000 1.099 142 K HN 0.562 nan 8.250 nan 0.000 0.438 143 V N 2.575 122.636 119.914 0.246 0.000 2.508 143 V HA 0.053 4.174 4.120 0.001 0.000 0.281 143 V C 0.285 176.534 176.094 0.258 0.000 1.041 143 V CA -0.081 62.405 62.300 0.310 0.000 1.016 143 V CB 0.785 32.773 31.823 0.275 0.000 0.984 143 V HN 0.740 nan 8.190 nan 0.000 0.478 144 E N 4.751 125.113 120.200 0.271 0.000 2.129 144 E HA 0.352 4.702 4.350 0.001 0.000 0.268 144 E C -0.499 176.236 176.600 0.225 0.000 0.900 144 E CA -0.740 55.786 56.400 0.211 0.000 0.755 144 E CB 1.029 30.830 29.700 0.168 0.000 1.117 144 E HN 0.615 nan 8.360 nan 0.000 0.410 145 K N 4.140 124.632 120.400 0.153 0.000 2.234 145 K HA 0.260 4.581 4.320 0.001 0.000 0.277 145 K C -0.357 176.169 176.600 -0.124 0.000 1.038 145 K CA -0.478 55.788 56.287 -0.036 0.000 0.888 145 K CB 1.175 33.709 32.500 0.057 0.000 1.091 145 K HN 0.397 nan 8.250 nan 0.000 0.467 146 V N 3.178 122.925 119.914 -0.278 0.000 3.945 146 V HA 0.086 4.206 4.120 0.001 0.000 0.196 146 V C 1.600 177.555 176.094 -0.233 0.000 1.110 146 V CA 0.924 63.088 62.300 -0.227 0.000 1.411 146 V CB -0.268 31.337 31.823 -0.363 0.000 1.707 146 V HN 0.903 nan 8.190 nan 0.000 0.477 147 A N -0.504 122.146 122.820 -0.283 0.000 2.015 147 A HA 0.352 4.672 4.320 0.001 0.000 0.219 147 A C 1.560 179.047 177.584 -0.162 0.000 1.163 147 A CA 1.653 53.566 52.037 -0.206 0.000 0.646 147 A CB -1.087 17.759 19.000 -0.256 0.000 0.806 147 A HN 1.579 nan 8.150 nan 0.000 0.448 148 G N -2.301 106.301 108.800 -0.331 0.000 2.645 148 G HA2 0.279 4.239 3.960 0.001 0.000 0.246 148 G HA3 0.279 4.239 3.960 0.001 0.000 0.246 148 G C 1.124 176.075 174.900 0.085 0.000 1.322 148 G CA 0.657 45.591 45.100 -0.277 0.000 0.898 148 G HN 2.099 nan 8.290 nan 0.000 0.573 149 G N -2.388 106.518 108.800 0.177 0.000 2.260 149 G HA2 0.587 4.547 3.960 0.001 0.000 0.179 149 G HA3 0.587 4.547 3.960 0.001 0.000 0.179 149 G C 1.473 176.487 174.900 0.191 0.000 1.002 149 G CA 0.805 46.018 45.100 0.188 0.000 0.677 149 G HN 3.262 nan 8.290 nan 0.000 0.486 150 G N -0.820 108.164 108.800 0.308 0.000 2.587 150 G HA2 0.278 4.238 3.960 0.001 0.000 0.686 150 G HA3 0.278 4.238 3.960 0.001 0.000 0.686 150 G C -0.680 174.272 174.900 0.088 0.000 1.236 150 G CA -0.320 44.895 45.100 0.191 0.000 0.820 150 G HN 1.097 nan 8.290 nan 0.000 0.645 151 I N 0.862 121.404 120.570 -0.047 0.000 2.362 151 I HA 0.298 4.469 4.170 0.001 0.000 0.289 151 I C 0.932 177.011 176.117 -0.063 0.000 0.994 151 I CA -0.531 60.666 61.300 -0.172 0.000 1.158 151 I CB 1.764 39.599 38.000 -0.274 0.000 1.315 151 I HN 0.711 nan 8.210 nan 0.000 0.451 152 D N 5.142 125.529 120.400 -0.022 0.000 2.162 152 D HA 0.087 4.728 4.640 0.001 0.000 0.205 152 D C 0.352 176.639 176.300 -0.021 0.000 0.964 152 D CA 1.340 55.337 54.000 -0.005 0.000 0.847 152 D CB 0.555 41.371 40.800 0.028 0.000 0.988 152 D HN 0.431 nan 8.370 nan 0.000 0.480 153 R N -0.872 119.642 120.500 0.023 0.000 2.680 153 R HA 0.492 4.832 4.340 0.001 0.000 0.269 153 R C -1.543 174.779 176.300 0.037 0.000 1.026 153 R CA -0.948 55.181 56.100 0.048 0.000 0.889 153 R CB 2.637 33.037 30.300 0.166 0.000 1.241 153 R HN -0.068 nan 8.270 nan 0.000 0.463 154 V N -0.315 119.591 119.914 -0.013 0.000 2.735 154 V HA 0.928 5.048 4.120 0.001 0.000 0.310 154 V C -0.917 175.338 176.094 0.269 0.000 1.061 154 V CA -0.750 61.506 62.300 -0.074 0.000 0.913 154 V CB 1.505 33.084 31.823 -0.407 0.000 1.005 154 V HN 0.755 nan 8.190 nan 0.000 0.428 155 F N 2.639 122.687 119.950 0.162 0.000 2.713 155 F HA 0.940 5.468 4.527 0.001 0.000 0.311 155 F C -1.161 174.652 175.800 0.022 0.000 1.141 155 F CA -1.362 56.673 58.000 0.058 0.000 0.939 155 F CB 1.284 40.214 39.000 -0.116 0.000 1.325 155 F HN 0.800 nan 8.300 nan 0.000 0.453 159 S N -1.120 114.681 115.700 0.169 0.000 2.547 159 S HA 0.490 4.961 4.470 0.001 0.000 0.270 159 S C 0.332 175.043 174.600 0.186 0.000 1.150 159 S CA 0.249 58.543 58.200 0.156 0.000 0.850 159 S CB 1.871 65.154 63.200 0.138 0.000 1.118 159 S HN 0.815 nan 8.310 nan 0.000 0.461 160 T N -0.267 114.369 114.554 0.137 0.000 3.100 160 T HA 0.242 4.592 4.350 0.001 0.000 0.253 160 T C 0.894 175.730 174.700 0.225 0.000 1.118 160 T CA 0.962 63.162 62.100 0.166 0.000 1.058 160 T CB -0.582 68.334 68.868 0.081 0.000 0.953 160 T HN 0.908 nan 8.240 nan 0.000 0.515 161 T N -0.885 113.692 114.554 0.038 0.000 2.907 161 T HA 0.383 4.734 4.350 0.001 0.000 0.290 161 T C 0.941 175.109 174.700 -0.887 0.000 1.066 161 T CA -0.564 61.336 62.100 -0.334 0.000 1.012 161 T CB 2.073 70.845 68.868 -0.160 0.000 1.184 161 T HN 0.207 nan 8.240 nan 0.000 0.522 162 Q N -0.150 118.806 119.800 -1.406 0.000 2.437 162 Q HA 0.094 4.434 4.340 0.001 0.000 0.210 162 Q C -0.558 174.915 176.000 -0.877 0.000 0.972 162 Q CA 0.798 55.764 55.803 -1.395 0.000 0.903 162 Q CB -0.591 27.367 28.738 -1.299 0.000 0.967 162 Q HN 0.573 nan 8.270 nan 0.000 0.486 163 F N 1.845 121.626 119.950 -0.283 0.000 2.375 163 F HA 0.411 4.938 4.527 0.001 0.000 0.362 163 F C -0.654 175.077 175.800 -0.117 0.000 1.129 163 F CA -0.982 56.917 58.000 -0.169 0.000 1.154 163 F CB 1.114 40.032 39.000 -0.136 0.000 1.205 163 F HN -0.220 nan 8.300 nan 0.000 0.513 164 V N 3.815 123.742 119.914 0.021 0.000 2.623 164 V HA 0.564 4.685 4.120 0.001 0.000 0.304 164 V C -0.830 175.265 176.094 0.002 0.000 1.054 164 V CA -0.841 61.487 62.300 0.047 0.000 0.882 164 V CB 1.819 33.674 31.823 0.053 0.000 1.002 164 V HN 0.816 nan 8.190 nan 0.000 0.424 165 N N 1.509 120.280 118.700 0.119 0.000 3.364 165 N HA 0.266 5.006 4.740 0.001 0.000 0.294 165 N C 0.503 176.298 175.510 0.473 0.000 1.562 165 N CA -0.223 52.918 53.050 0.152 0.000 0.862 165 N CB 0.509 38.994 38.487 -0.003 0.000 1.691 165 N HN 0.464 nan 8.380 nan 0.000 0.572 166 D N -1.119 119.664 120.400 0.638 0.000 2.218 166 D HA -0.150 4.491 4.640 0.001 0.000 0.204 166 D C 1.039 177.603 176.300 0.440 0.000 0.976 166 D CA 1.525 55.906 54.000 0.636 0.000 0.853 166 D CB -0.201 41.050 40.800 0.752 0.000 0.939 166 D HN 0.567 nan 8.370 nan 0.000 0.481 167 A N 0.128 123.129 122.820 0.302 0.000 2.085 167 A HA 0.082 4.403 4.320 0.001 0.000 0.208 167 A C 0.837 178.339 177.584 -0.136 0.000 1.191 167 A CA -0.127 51.972 52.037 0.104 0.000 0.799 167 A CB 0.171 19.212 19.000 0.068 0.000 0.877 167 A HN 0.159 nan 8.150 nan 0.000 0.473 168 E N 1.111 121.292 120.200 -0.032 0.000 2.101 168 E HA 0.435 4.785 4.350 0.001 0.000 0.260 168 E C -1.555 175.026 176.600 -0.032 0.000 0.897 168 E CA -0.451 55.881 56.400 -0.113 0.000 0.744 168 E CB 0.430 30.126 29.700 -0.006 0.000 1.140 168 E HN 0.705 nan 8.360 nan 0.000 0.419 169 H N 0.586 119.702 119.070 0.077 0.000 2.888 169 H HA 0.119 4.675 4.556 0.001 0.000 0.280 169 H C -0.257 175.114 175.328 0.072 0.000 1.431 169 H CA -1.042 55.060 56.048 0.090 0.000 1.573 169 H CB -0.578 29.255 29.762 0.118 0.000 1.924 169 H HN 0.332 nan 8.280 nan 0.000 0.645 170 N N 0.861 119.617 118.700 0.094 0.000 2.521 170 N HA -0.059 4.681 4.740 0.001 0.000 0.188 170 N C 0.256 175.829 175.510 0.104 0.000 1.146 170 N CA 0.607 53.697 53.050 0.067 0.000 0.893 170 N CB 0.198 38.706 38.487 0.035 0.000 0.975 170 N HN 0.435 nan 8.380 nan 0.000 0.451 171 V N -1.300 118.697 119.914 0.139 0.000 2.743 171 V HA 0.204 4.324 4.120 0.001 0.000 0.237 171 V C -0.048 176.126 176.094 0.133 0.000 1.113 171 V CA 0.773 63.143 62.300 0.117 0.000 1.141 171 V CB -0.221 31.648 31.823 0.077 0.000 0.873 171 V HN 0.319 nan 8.190 nan 0.000 0.486 172 D N -1.456 119.039 120.400 0.158 0.000 2.683 172 D HA 0.418 5.058 4.640 0.001 0.000 0.246 172 D C -1.071 175.242 176.300 0.020 0.000 1.238 172 D CA -0.555 53.525 54.000 0.134 0.000 0.759 172 D CB 1.856 42.732 40.800 0.127 0.000 1.349 172 D HN 0.100 nan 8.370 nan 0.000 0.426 173 R N 2.111 122.512 120.500 -0.166 0.000 2.532 173 R HA 0.537 4.877 4.340 0.001 0.000 0.297 173 R C -1.997 174.169 176.300 -0.223 0.000 0.984 173 R CA -0.773 55.100 56.100 -0.377 0.000 0.884 173 R CB 1.056 30.791 30.300 -0.942 0.000 1.182 173 R HN 0.472 nan 8.270 nan 0.000 0.442 174 Y N 3.231 123.239 120.300 -0.487 0.000 2.338 174 Y HA 0.418 4.969 4.550 0.001 0.000 0.333 174 Y C -1.599 174.111 175.900 -0.317 0.000 0.968 174 Y CA -1.081 56.733 58.100 -0.477 0.000 1.123 174 Y CB 1.583 39.572 38.460 -0.784 0.000 1.165 174 Y HN 0.683 nan 8.280 nan 0.000 0.452 175 D N 4.084 124.061 120.400 -0.706 0.000 2.252 175 D HA 0.426 5.066 4.640 0.001 0.000 0.245 175 D C -1.118 174.855 176.300 -0.546 0.000 1.009 175 D CA -0.464 53.273 54.000 -0.439 0.000 0.870 175 D CB 1.555 42.178 40.800 -0.296 0.000 1.251 175 D HN 0.541 nan 8.370 nan 0.000 0.460 176 E N -0.416 119.665 120.200 -0.199 0.000 2.234 176 E HA 0.431 4.782 4.350 0.001 0.000 0.266 176 E C -0.296 176.266 176.600 -0.064 0.000 0.877 176 E CA -0.528 55.811 56.400 -0.101 0.000 0.758 176 E CB 1.885 31.618 29.700 0.056 0.000 1.170 176 E HN 0.502 nan 8.360 nan 0.000 0.415 177 T N -2.139 112.392 114.554 -0.039 0.000 3.087 177 T HA 0.155 4.506 4.350 0.001 0.000 0.283 177 T C -0.066 174.635 174.700 0.002 0.000 0.956 177 T CA -0.454 61.624 62.100 -0.035 0.000 0.894 177 T CB 0.214 69.047 68.868 -0.057 0.000 1.160 177 T HN 0.149 nan 8.240 nan 0.000 0.532 178 D N 2.975 123.397 120.400 0.036 0.000 2.210 178 D HA 0.354 4.994 4.640 0.001 0.000 0.249 178 D C 0.276 176.640 176.300 0.107 0.000 1.062 178 D CA -0.166 53.869 54.000 0.057 0.000 0.891 178 D CB 0.676 41.510 40.800 0.057 0.000 1.186 178 D HN 0.059 nan 8.370 nan 0.000 0.432 179 N N 1.322 120.080 118.700 0.097 0.000 2.735 179 N HA -0.194 4.546 4.740 0.001 0.000 0.248 179 N C 0.907 176.553 175.510 0.227 0.000 1.083 179 N CA 0.228 53.356 53.050 0.129 0.000 0.703 179 N CB -1.059 37.502 38.487 0.123 0.000 1.005 179 N HN 0.504 nan 8.380 nan 0.000 0.550 180 L N 0.281 121.612 121.223 0.180 0.000 2.291 180 L HA -0.121 4.220 4.340 0.001 0.000 0.214 180 L C 2.040 179.046 176.870 0.227 0.000 1.120 180 L CA 1.122 56.095 54.840 0.222 0.000 0.799 180 L CB -0.300 41.789 42.059 0.049 0.000 0.925 180 L HN 0.240 nan 8.230 nan 0.000 0.446 181 D N 1.114 121.594 120.400 0.134 0.000 2.190 181 D HA -0.240 4.400 4.640 0.001 0.000 0.200 181 D C 1.994 178.338 176.300 0.073 0.000 0.992 181 D CA 1.437 55.492 54.000 0.093 0.000 0.854 181 D CB -0.042 40.792 40.800 0.057 0.000 0.936 181 D HN 0.355 nan 8.370 nan 0.000 0.462 182 A N 0.002 122.846 122.820 0.039 0.000 2.121 182 A HA -0.119 4.201 4.320 0.001 0.000 0.218 182 A C 1.092 178.485 177.584 -0.318 0.000 1.154 182 A CA 0.640 52.576 52.037 -0.169 0.000 0.679 182 A CB -0.680 18.140 19.000 -0.301 0.000 0.795 182 A HN 0.316 nan 8.150 nan 0.000 0.458 183 Y N -1.366 118.959 120.300 0.042 0.000 2.507 183 Y HA 0.196 4.746 4.550 0.001 0.000 0.254 183 Y C 0.570 176.507 175.900 0.062 0.000 1.171 183 Y CA -0.781 57.348 58.100 0.047 0.000 1.238 183 Y CB 0.292 38.804 38.460 0.086 0.000 1.148 183 Y HN 0.188 nan 8.280 nan 0.000 0.525 184 D N 2.082 122.590 120.400 0.180 0.000 2.801 184 D HA 0.066 4.706 4.640 0.001 0.000 0.232 184 D C -0.487 175.928 176.300 0.190 0.000 1.128 184 D CA 0.442 54.562 54.000 0.200 0.000 1.003 184 D CB -0.365 40.540 40.800 0.175 0.000 1.110 184 D HN 0.403 nan 8.370 nan 0.000 0.477 185 E N -0.264 120.046 120.200 0.185 0.000 2.354 185 E HA 0.190 4.541 4.350 0.001 0.000 0.283 185 E C -0.922 175.769 176.600 0.151 0.000 0.938 185 E CA -0.679 55.803 56.400 0.137 0.000 0.777 185 E CB 1.137 30.885 29.700 0.079 0.000 1.222 185 E HN -0.047 nan 8.360 nan 0.000 0.423 186 T N 1.874 116.507 114.554 0.133 0.000 2.908 186 T HA 0.323 4.674 4.350 0.001 0.000 0.301 186 T C 1.042 175.802 174.700 0.099 0.000 1.019 186 T CA 1.406 63.581 62.100 0.125 0.000 1.152 186 T CB 0.569 69.497 68.868 0.100 0.000 0.966 186 T HN 0.857 nan 8.240 nan 0.000 0.540 187 G N 2.597 111.460 108.800 0.106 0.000 2.175 187 G HA2 -0.211 3.749 3.960 0.001 0.000 0.244 187 G HA3 -0.211 3.749 3.960 0.001 0.000 0.244 187 G C 0.194 175.136 174.900 0.070 0.000 0.982 187 G CA -0.393 44.755 45.100 0.081 0.000 0.641 187 G HN 0.592 nan 8.290 nan 0.000 0.527 188 K N 0.071 120.524 120.400 0.089 0.000 2.401 188 K HA 0.427 4.748 4.320 0.001 0.000 0.278 188 K C 0.032 176.681 176.600 0.081 0.000 1.018 188 K CA -0.446 55.894 56.287 0.089 0.000 0.981 188 K CB 1.729 34.311 32.500 0.137 0.000 0.933 188 K HN 0.360 nan 8.250 nan 0.000 0.477 189 L N 3.988 125.241 121.223 0.050 0.000 2.296 189 L HA 0.270 4.610 4.340 0.001 0.000 0.286 189 L C -1.222 175.588 176.870 -0.100 0.000 1.023 189 L CA -0.597 54.214 54.840 -0.049 0.000 0.812 189 L CB 0.653 42.691 42.059 -0.035 0.000 1.223 189 L HN 0.434 nan 8.230 nan 0.000 0.421 190 Y N 3.612 123.570 120.300 -0.570 0.000 2.331 190 Y HA 0.592 5.143 4.550 0.000 0.000 0.338 190 Y C -0.513 175.027 175.900 -0.600 0.000 0.992 190 Y CA -0.323 57.274 58.100 -0.838 0.000 1.121 190 Y CB 1.456 38.982 38.460 -1.557 0.000 1.184 190 Y HN 0.668 nan 8.280 nan 0.000 0.469 191 T N 7.540 121.655 114.554 -0.731 0.000 2.791 191 T HA 0.369 4.720 4.350 0.001 0.000 0.288 191 T C -0.686 173.861 174.700 -0.255 0.000 0.999 191 T CA -0.419 61.519 62.100 -0.271 0.000 0.952 191 T CB 0.008 68.791 68.868 -0.142 0.000 0.938 191 T HN 0.359 nan 8.240 nan 0.000 0.444 192 F N 2.093 122.177 119.950 0.223 0.000 2.496 192 F HA 0.456 4.984 4.527 0.001 0.000 0.344 192 F C 1.351 177.309 175.800 0.262 0.000 1.155 192 F CA -0.676 57.565 58.000 0.400 0.000 1.302 192 F CB 0.378 39.782 39.000 0.674 0.000 1.159 192 F HN 0.598 nan 8.300 nan 0.000 0.595 193 A N 1.727 124.848 122.820 0.501 0.000 2.540 193 A HA 0.187 4.507 4.320 0.001 0.000 0.239 193 A C 0.285 178.014 177.584 0.241 0.000 1.061 193 A CA -0.398 51.812 52.037 0.288 0.000 0.758 193 A CB -0.509 18.635 19.000 0.240 0.000 0.991 193 A HN 0.738 nan 8.150 nan 0.000 0.502 194 T N 4.168 118.794 114.554 0.120 0.000 2.905 194 T HA 0.150 4.500 4.350 0.001 0.000 0.299 194 T C 0.410 175.080 174.700 -0.051 0.000 1.024 194 T CA 0.443 62.577 62.100 0.057 0.000 1.151 194 T CB -0.076 68.803 68.868 0.019 0.000 0.987 194 T HN 0.544 nan 8.240 nan 0.000 0.535 195 R N 2.850 123.302 120.500 -0.079 0.000 2.445 195 R HA 0.352 4.692 4.340 0.001 0.000 0.308 195 R C -0.539 175.489 176.300 -0.453 0.000 0.961 195 R CA -0.632 55.263 56.100 -0.342 0.000 0.862 195 R CB 1.639 31.760 30.300 -0.298 0.000 1.144 195 R HN 0.677 nan 8.270 nan 0.000 0.447 196 D N 2.018 122.054 120.400 -0.606 0.000 2.278 196 D HA 0.182 4.822 4.640 0.001 0.000 0.245 196 D C -0.559 175.283 176.300 -0.762 0.000 1.052 196 D CA -0.393 53.305 54.000 -0.503 0.000 0.834 196 D CB 1.042 41.677 40.800 -0.275 0.000 1.194 196 D HN 0.440 nan 8.370 nan 0.000 0.481 197 Y N 1.775 121.791 120.300 -0.474 0.000 2.696 197 Y HA 0.111 4.662 4.550 0.001 0.000 0.260 197 Y C 2.080 177.770 175.900 -0.350 0.000 1.165 197 Y CA -0.251 57.488 58.100 -0.602 0.000 1.189 197 Y CB 0.814 38.386 38.460 -1.480 0.000 1.180 197 Y HN 0.333 nan 8.280 nan 0.000 0.538 198 T N -0.443 114.042 114.554 -0.115 0.000 2.721 198 T HA -0.189 4.161 4.350 0.001 0.000 0.268 198 T C 0.925 175.643 174.700 0.031 0.000 1.038 198 T CA 2.015 64.112 62.100 -0.005 0.000 1.145 198 T CB -0.087 68.767 68.868 -0.023 0.000 0.858 198 T HN 0.351 nan 8.240 nan 0.000 0.459 199 D N 0.966 121.368 120.400 0.003 0.000 2.388 199 D HA 0.098 4.739 4.640 0.001 0.000 0.221 199 D C 0.123 176.460 176.300 0.062 0.000 1.133 199 D CA -0.048 53.969 54.000 0.028 0.000 0.831 199 D CB -0.083 40.717 40.800 0.000 0.000 0.962 199 D HN 0.225 nan 8.370 nan 0.000 0.502 200 N N 1.630 120.398 118.700 0.114 0.000 2.485 200 N HA 0.022 4.762 4.740 0.001 0.000 0.243 200 N C 0.124 175.750 175.510 0.193 0.000 0.987 200 N CA -0.051 53.102 53.050 0.172 0.000 0.940 200 N CB 1.109 39.765 38.487 0.281 0.000 1.122 200 N HN -0.094 nan 8.380 nan 0.000 0.509 204 Q N 0.724 120.682 119.800 0.264 0.000 2.096 204 Q HA -0.117 4.223 4.340 0.001 0.000 0.204 204 Q C 1.802 177.804 176.000 0.003 0.000 0.982 204 Q CA 2.487 58.369 55.803 0.133 0.000 0.850 204 Q CB -0.966 27.868 28.738 0.159 0.000 0.901 204 Q HN 0.518 nan 8.270 nan 0.000 0.422 205 T N 1.148 115.709 114.554 0.011 0.000 2.821 205 T HA -0.031 4.319 4.350 0.001 0.000 0.267 205 T C 1.859 176.523 174.700 -0.060 0.000 1.046 205 T CA 1.154 63.247 62.100 -0.013 0.000 1.139 205 T CB -0.196 68.678 68.868 0.011 0.000 0.871 205 T HN 0.412 nan 8.240 nan 0.000 0.454 206 A N 1.603 124.359 122.820 -0.107 0.000 1.908 206 A HA -0.029 4.291 4.320 0.001 0.000 0.218 206 A C 2.280 179.738 177.584 -0.210 0.000 1.181 206 A CA 1.245 53.186 52.037 -0.159 0.000 0.627 206 A CB -0.893 17.976 19.000 -0.219 0.000 0.818 206 A HN 0.478 nan 8.150 nan 0.000 0.445 207 L N -0.915 120.134 121.223 -0.291 0.000 2.042 207 L HA -0.237 4.104 4.340 0.001 0.000 0.210 207 L C 2.594 179.391 176.870 -0.123 0.000 1.076 207 L CA 1.939 56.638 54.840 -0.235 0.000 0.749 207 L CB -0.533 41.387 42.059 -0.231 0.000 0.893 207 L HN 0.383 nan 8.230 nan 0.000 0.432 208 K N -0.066 120.283 120.400 -0.084 0.000 2.057 208 K HA -0.128 4.192 4.320 0.001 0.000 0.206 208 K C 2.198 178.771 176.600 -0.045 0.000 1.050 208 K CA 1.121 57.379 56.287 -0.047 0.000 0.935 208 K CB -0.114 32.371 32.500 -0.025 0.000 0.715 208 K HN 0.232 nan 8.250 nan 0.000 0.439 209 R N -0.312 120.159 120.500 -0.050 0.000 2.189 209 R HA -0.044 4.296 4.340 0.001 0.000 0.223 209 R C 1.095 177.365 176.300 -0.050 0.000 1.092 209 R CA 0.818 56.896 56.100 -0.038 0.000 0.989 209 R CB -0.074 30.210 30.300 -0.027 0.000 0.876 209 R HN 0.441 nan 8.270 nan 0.000 0.457 210 G N 1.259 110.011 108.800 -0.079 0.000 2.147 210 G HA2 -0.274 3.686 3.960 0.001 0.000 0.244 210 G HA3 -0.274 3.686 3.960 0.001 0.000 0.244 210 G C 0.050 174.879 174.900 -0.120 0.000 1.005 210 G CA 0.664 45.706 45.100 -0.095 0.000 0.713 210 G HN 0.426 nan 8.290 nan 0.000 0.515 211 T N -2.357 112.124 114.554 -0.121 0.000 2.930 211 T HA 0.647 4.998 4.350 0.001 0.000 0.313 211 T C -0.840 173.768 174.700 -0.153 0.000 1.019 211 T CA -0.755 61.270 62.100 -0.126 0.000 1.004 211 T CB 2.070 70.961 68.868 0.039 0.000 0.987 211 T HN 1.164 nan 8.240 nan 0.000 0.456 212 L N 3.811 124.839 121.223 -0.324 0.000 2.439 212 L HA 0.816 5.156 4.340 0.001 0.000 0.270 212 L C -1.969 174.668 176.870 -0.388 0.000 0.972 212 L CA -0.800 53.894 54.840 -0.244 0.000 0.836 212 L CB 1.261 43.159 42.059 -0.269 0.000 1.255 212 L HN 0.679 nan 8.230 nan 0.000 0.404 213 F N 2.531 122.445 119.950 -0.060 0.000 2.538 213 F HA 0.902 5.430 4.527 0.001 0.000 0.325 213 F C 0.883 176.677 175.800 -0.010 0.000 1.066 213 F CA -0.396 57.578 58.000 -0.044 0.000 0.946 213 F CB 2.342 41.307 39.000 -0.058 0.000 1.199 213 F HN 0.550 nan 8.300 nan 0.000 0.473 214 G N 1.060 109.970 108.800 0.185 0.000 2.619 214 G HA2 0.762 4.722 3.960 0.001 0.000 0.296 214 G HA3 0.762 4.722 3.960 0.001 0.000 0.296 214 G C -1.968 173.012 174.900 0.134 0.000 1.334 214 G CA -0.859 44.322 45.100 0.135 0.000 0.934 214 G HN 0.616 nan 8.290 nan 0.000 0.476 215 R N -0.101 120.492 120.500 0.154 0.000 2.680 215 R HA 0.568 4.908 4.340 0.001 0.000 0.269 215 R C -1.390 175.011 176.300 0.167 0.000 1.026 215 R CA -0.736 55.454 56.100 0.151 0.000 0.889 215 R CB 2.078 32.471 30.300 0.154 0.000 1.241 215 R HN 0.464 nan 8.270 nan 0.000 0.463 216 I N 1.418 122.049 120.570 0.101 0.000 2.603 216 I HA 0.455 4.625 4.170 0.001 0.000 0.300 216 I C -0.609 175.373 176.117 -0.224 0.000 1.017 216 I CA -0.925 60.360 61.300 -0.025 0.000 1.098 216 I CB 2.100 40.072 38.000 -0.047 0.000 1.279 216 I HN 0.519 nan 8.210 nan 0.000 0.437 217 C N 7.089 126.046 119.300 -0.572 0.000 2.482 217 C HA 0.608 5.068 4.460 0.001 0.000 0.317 217 C C -0.501 173.947 174.990 -0.904 0.000 1.197 217 C CA -0.490 57.942 59.018 -0.977 0.000 1.432 217 C CB 0.406 27.184 27.740 -1.604 0.000 2.062 217 C HN 0.651 nan 8.230 nan 0.000 0.471 218 I N 5.377 125.516 120.570 -0.719 0.000 2.336 218 I HA 0.312 4.483 4.170 0.001 0.000 0.292 218 I C -0.390 175.498 176.117 -0.381 0.000 0.991 218 I CA -0.196 60.807 61.300 -0.494 0.000 1.227 218 I CB 0.908 38.670 38.000 -0.398 0.000 1.366 218 I HN 0.621 nan 8.210 nan 0.000 0.466 219 W N 9.841 130.948 121.300 -0.321 0.000 2.283 219 W HA 0.378 5.038 4.660 0.000 0.000 0.317 219 W C -2.643 173.755 176.519 -0.201 0.000 1.042 219 W CA -2.440 54.789 57.345 -0.193 0.000 1.348 219 W CB 1.372 30.812 29.460 -0.033 0.000 1.216 219 W HN 0.238 nan 8.180 nan 0.000 0.404 220 P HA 0.057 nan 4.420 nan 0.000 0.275 220 P C -0.367 176.877 177.300 -0.093 0.000 1.227 220 P CA 0.224 63.245 63.100 -0.131 0.000 0.781 220 P CB 0.741 32.255 31.700 -0.311 0.000 0.906 221 K N 1.995 122.360 120.400 -0.058 0.000 2.472 221 K HA 0.198 4.519 4.320 0.001 0.000 0.280 221 K C 1.316 177.826 176.600 -0.150 0.000 1.028 221 K CA 1.221 57.483 56.287 -0.040 0.000 1.045 221 K CB -0.546 31.954 32.500 -0.001 0.000 0.902 221 K HN 0.861 nan 8.250 nan 0.000 0.478 222 G N 1.550 110.311 108.800 -0.066 0.000 2.217 222 G HA2 -0.271 3.690 3.960 0.001 0.000 0.246 222 G HA3 -0.271 3.690 3.960 0.001 0.000 0.246 222 G C 0.203 175.062 174.900 -0.068 0.000 0.990 222 G CA 0.263 45.329 45.100 -0.057 0.000 0.627 222 G HN 0.590 nan 8.290 nan 0.000 0.522 223 S N 0.818 116.432 115.700 -0.144 0.000 2.585 223 S HA 0.475 4.945 4.470 0.001 0.000 0.277 223 S C 1.266 175.935 174.600 0.115 0.000 1.241 223 S CA 0.486 58.611 58.200 -0.124 0.000 1.041 223 S CB 1.102 64.075 63.200 -0.378 0.000 0.987 223 S HN 0.463 nan 8.310 nan 0.000 0.512 224 D N 2.552 122.979 120.400 0.046 0.000 2.349 224 D HA 0.059 4.699 4.640 0.001 0.000 0.224 224 D C -0.088 176.313 176.300 0.169 0.000 1.029 224 D CA 0.437 54.533 54.000 0.159 0.000 0.879 224 D CB 0.190 41.028 40.800 0.064 0.000 0.906 224 D HN 0.296 nan 8.370 nan 0.000 0.528 225 Q N -0.265 119.349 119.800 -0.310 0.000 2.377 225 Q HA 0.523 4.863 4.340 0.001 0.000 0.279 225 Q C -0.233 174.813 176.000 -1.590 0.000 1.049 225 Q CA -0.754 54.603 55.803 -0.743 0.000 0.825 225 Q CB 2.259 30.765 28.738 -0.386 0.000 1.401 225 Q HN 0.160 nan 8.270 nan 0.000 0.404 226 G N 0.691 108.447 108.800 -1.740 0.000 2.539 226 G HA2 0.460 4.420 3.960 0.001 0.000 0.258 226 G HA3 0.460 4.420 3.960 0.001 0.000 0.258 226 G C -0.645 173.807 174.900 -0.746 0.000 1.202 226 G CA -0.121 44.208 45.100 -1.285 0.000 0.851 226 G HN 0.428 nan 8.290 nan 0.000 0.556 227 I N -0.003 120.169 120.570 -0.664 0.000 2.493 227 I HA 0.671 4.841 4.170 0.001 0.000 0.298 227 I C -1.191 174.631 176.117 -0.491 0.000 0.998 227 I CA -0.989 60.119 61.300 -0.320 0.000 1.137 227 I CB 1.383 39.319 38.000 -0.107 0.000 1.310 227 I HN 0.446 nan 8.210 nan 0.000 0.445 228 Y N 3.682 123.915 120.300 -0.111 0.000 2.630 228 Y HA 0.584 5.134 4.550 0.001 0.000 0.337 228 Y C 0.549 176.400 175.900 -0.081 0.000 1.051 228 Y CA -0.607 57.419 58.100 -0.124 0.000 1.121 228 Y CB 1.564 39.983 38.460 -0.070 0.000 1.299 228 Y HN 0.614 nan 8.280 nan 0.000 0.498 229 S N 0.290 116.050 115.700 0.100 0.000 2.634 229 S HA 0.381 4.851 4.470 0.001 0.000 0.261 229 S C -0.387 174.275 174.600 0.102 0.000 1.271 229 S CA -0.995 57.253 58.200 0.080 0.000 0.985 229 S CB 0.538 63.773 63.200 0.057 0.000 0.968 229 S HN 0.554 nan 8.310 nan 0.000 0.568 230 K N 0.137 120.583 120.400 0.077 0.000 2.276 230 K HA 0.285 4.606 4.320 0.001 0.000 0.259 230 K C -0.464 176.170 176.600 0.058 0.000 1.001 230 K CA -0.497 55.825 56.287 0.058 0.000 0.927 230 K CB 0.269 32.800 32.500 0.052 0.000 0.969 230 K HN 0.415 nan 8.250 nan 0.000 0.490 231 V N 3.065 123.003 119.914 0.039 0.000 2.740 231 V HA 0.030 4.150 4.120 0.001 0.000 0.303 231 V C 0.346 176.499 176.094 0.099 0.000 1.054 231 V CA 0.309 62.648 62.300 0.065 0.000 1.106 231 V CB 0.229 32.059 31.823 0.013 0.000 0.957 231 V HN 0.483 nan 8.190 nan 0.000 0.486 232 I N 5.005 125.644 120.570 0.116 0.000 2.406 232 I HA 0.464 4.634 4.170 0.001 0.000 0.290 232 I C 0.248 176.391 176.117 0.044 0.000 0.999 232 I CA -0.530 60.812 61.300 0.069 0.000 1.124 232 I CB 1.556 39.576 38.000 0.034 0.000 1.289 232 I HN 0.518 nan 8.210 nan 0.000 0.441 233 R N 5.991 126.458 120.500 -0.056 0.000 2.196 233 R HA 0.364 4.704 4.340 0.001 0.000 0.340 233 R C 0.330 176.477 176.300 -0.254 0.000 1.043 233 R CA -0.233 55.668 56.100 -0.331 0.000 0.883 233 R CB 0.624 30.675 30.300 -0.415 0.000 1.078 233 R HN 0.769 nan 8.270 nan 0.000 0.462 234 L N 2.960 124.022 121.223 -0.268 0.000 2.209 234 L HA 0.141 4.482 4.340 0.001 0.000 0.207 234 L C 0.990 177.747 176.870 -0.189 0.000 1.094 234 L CA 1.027 55.763 54.840 -0.173 0.000 0.790 234 L CB -0.013 41.970 42.059 -0.127 0.000 0.932 234 L HN 0.556 nan 8.230 nan 0.000 0.447 235 K N 0.000 120.234 120.400 -0.276 0.000 2.780 235 K HA 0.000 4.320 4.320 0.001 0.000 0.191 235 K CA 0.000 56.146 56.287 -0.235 0.000 0.838 235 K CB 0.000 32.373 32.500 -0.212 0.000 1.064 235 K HN 0.000 nan 8.250 nan 0.000 0.543