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 3f4b_1_A DATA FIRST_RESID 80 DATA SEQUENCE NEICFIAGVG DSNGYGWGIA KELSKRNVKV IFGVWPPVYN IFIKNLESGK DATA SEQUENCE FDKDMIIXXX XXKRMQILDV LPLDAGFDNY DDIDEDTKNN KRYNNLKNYS DATA SEQUENCE IEEVANLIYN KYGKISMLVH SLANGREVQK SLLDTSRDGY LDAISKSSYS DATA SEQUENCE LISLCKHFCK FMNSGGSVVS LTYQASQKVV PGYGGGMSSA KAALESDTRV DATA SEQUENCE LAYYLGRKYN IRINTISAGP LKSRAATAIN XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XSFIDYAIDY SEKYAPLKKK LLSTDVGSVA SFLLSKESSA VTGQTIYVDN DATA SEQUENCE GLNIMFGPDD 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 80 N HA 0.000 nan 4.740 nan 0.000 0.220 80 N C 0.000 175.512 175.510 0.003 0.000 1.280 80 N CA 0.000 53.053 53.050 0.005 0.000 0.885 80 N CB 0.000 38.488 38.487 0.002 0.000 1.341 81 E N 2.213 122.412 120.200 -0.003 0.000 2.313 81 E HA 0.493 4.850 4.350 0.011 0.000 0.272 81 E C -0.257 176.333 176.600 -0.018 0.000 1.038 81 E CA -0.408 55.991 56.400 -0.002 0.000 0.863 81 E CB 1.524 31.224 29.700 -0.000 0.000 1.060 81 E HN 0.399 nan 8.360 nan 0.000 0.402 82 I N 1.493 122.057 120.570 -0.011 0.000 2.569 82 I HA 0.325 4.502 4.170 0.011 0.000 0.296 82 I C -0.690 175.428 176.117 0.002 0.000 1.028 82 I CA -0.911 60.370 61.300 -0.032 0.000 1.082 82 I CB 1.923 39.889 38.000 -0.058 0.000 1.264 82 I HN 0.488 nan 8.210 nan 0.000 0.429 83 C N 6.170 125.467 119.300 -0.004 0.000 2.431 83 C HA 0.509 4.975 4.460 0.011 0.000 0.321 83 C C -0.623 174.414 174.990 0.079 0.000 1.202 83 C CA -0.716 58.318 59.018 0.028 0.000 1.398 83 C CB 0.590 28.326 27.740 -0.006 0.000 2.047 83 C HN 0.717 nan 8.230 nan 0.000 0.465 84 F N 6.779 126.696 119.950 -0.055 0.000 2.411 84 F HA 0.660 5.196 4.527 0.014 0.000 0.355 84 F C -0.169 175.594 175.800 -0.061 0.000 1.117 84 F CA -0.412 57.553 58.000 -0.059 0.000 1.139 84 F CB 0.522 39.453 39.000 -0.116 0.000 1.120 84 F HN 0.514 nan 8.300 nan 0.000 0.493 85 I N 7.193 127.401 120.570 -0.603 0.000 2.388 85 I HA 0.302 4.478 4.170 0.011 0.000 0.281 85 I C -0.185 175.463 176.117 -0.782 0.000 1.046 85 I CA -0.587 60.410 61.300 -0.503 0.000 1.187 85 I CB 1.061 38.989 38.000 -0.120 0.000 1.351 85 I HN 0.705 nan 8.210 nan 0.000 0.472 86 A N 4.839 127.155 122.820 -0.840 0.000 2.350 86 A HA 0.643 4.970 4.320 0.011 0.000 0.293 86 A C 0.899 178.249 177.584 -0.389 0.000 1.231 86 A CA 0.241 51.916 52.037 -0.605 0.000 0.883 86 A CB -0.003 18.775 19.000 -0.370 0.000 1.133 86 A HN 1.060 nan 8.150 nan 0.000 0.533 87 G N 1.577 110.191 108.800 -0.309 0.000 2.330 87 G HA2 0.100 4.067 3.960 0.011 0.000 0.125 87 G HA3 0.100 4.067 3.960 0.011 0.000 0.125 87 G C -0.482 174.259 174.900 -0.264 0.000 1.060 87 G CA -0.171 44.767 45.100 -0.269 0.000 0.743 87 G HN 1.248 nan 8.290 nan 0.000 0.480 88 V N -0.109 119.600 119.914 -0.342 0.000 2.495 88 V HA 0.844 4.970 4.120 0.011 0.000 0.298 88 V C 1.036 176.841 176.094 -0.483 0.000 1.031 88 V CA 0.389 62.425 62.300 -0.440 0.000 0.871 88 V CB 1.721 33.073 31.823 -0.785 0.000 0.988 88 V HN 0.793 nan 8.190 nan 0.000 0.432 89 G N 2.654 111.262 108.800 -0.319 0.000 3.443 89 G HA2 0.529 4.495 3.960 0.011 0.000 0.252 89 G HA3 0.529 4.495 3.960 0.011 0.000 0.252 89 G C -0.228 174.715 174.900 0.072 0.000 1.015 89 G CA 0.592 45.571 45.100 -0.202 0.000 0.891 89 G HN 0.835 nan 8.290 nan 0.000 0.510 90 D N -1.784 118.631 120.400 0.024 0.000 3.522 90 D HA 0.147 4.793 4.640 0.011 0.000 0.363 90 D C 0.509 176.483 176.300 -0.543 0.000 1.509 90 D CA 0.377 54.341 54.000 -0.060 0.000 0.907 90 D CB -0.183 40.611 40.800 -0.009 0.000 1.485 90 D HN 0.111 nan 8.370 nan 0.000 0.560 91 S N -1.615 113.518 115.700 -0.946 0.000 2.602 91 S HA 0.263 4.740 4.470 0.011 0.000 0.240 91 S C -0.110 174.092 174.600 -0.662 0.000 0.992 91 S CA -0.448 56.908 58.200 -1.407 0.000 0.971 91 S CB -0.621 61.286 63.200 -2.154 0.000 0.855 91 S HN 0.396 nan 8.310 nan 0.000 0.481 92 N N 1.340 119.827 118.700 -0.355 0.000 2.205 92 N HA 0.280 5.027 4.740 0.011 0.000 0.201 92 N C 0.648 176.043 175.510 -0.191 0.000 1.128 92 N CA 0.352 53.269 53.050 -0.222 0.000 0.867 92 N CB 1.063 39.454 38.487 -0.161 0.000 0.996 92 N HN 0.583 nan 8.380 nan 0.000 0.503 93 G N -1.027 107.675 108.800 -0.163 0.000 3.016 93 G HA2 0.320 4.287 3.960 0.011 0.000 0.270 93 G HA3 0.320 4.287 3.960 0.011 0.000 0.270 93 G C -0.090 174.741 174.900 -0.115 0.000 1.352 93 G CA -0.285 44.705 45.100 -0.183 0.000 1.060 93 G HN -0.053 nan 8.290 nan 0.000 0.538 94 Y N 0.542 120.837 120.300 -0.008 0.000 2.337 94 Y HA 0.075 4.622 4.550 -0.004 0.000 0.293 94 Y C 2.878 178.774 175.900 -0.008 0.000 1.123 94 Y CA 1.104 59.206 58.100 0.004 0.000 1.201 94 Y CB -0.487 37.968 38.460 -0.008 0.000 1.011 94 Y HN 0.518 nan 8.280 nan 0.000 0.545 95 G N -0.059 108.796 108.800 0.092 0.000 2.476 95 G HA2 -0.304 3.663 3.960 0.011 0.000 0.218 95 G HA3 -0.304 3.663 3.960 0.011 0.000 0.218 95 G C 1.685 176.582 174.900 -0.005 0.000 1.164 95 G CA 0.861 45.945 45.100 -0.027 0.000 0.768 95 G HN 0.539 nan 8.290 nan 0.000 0.560 96 W N 1.884 123.086 121.300 -0.164 0.000 2.358 96 W HA -0.081 4.582 4.660 0.005 0.000 0.303 96 W C 2.394 178.912 176.519 -0.002 0.000 1.208 96 W CA 1.698 58.972 57.345 -0.117 0.000 1.274 96 W CB -0.554 28.805 29.460 -0.169 0.000 1.138 96 W HN 0.236 nan 8.180 nan 0.000 0.515 97 G N 0.881 109.816 108.800 0.224 0.000 2.422 97 G HA2 -0.259 3.708 3.960 0.011 0.000 0.218 97 G HA3 -0.259 3.708 3.960 0.011 0.000 0.218 97 G C 1.575 176.521 174.900 0.076 0.000 1.146 97 G CA 1.203 46.402 45.100 0.166 0.000 0.769 97 G HN 0.294 nan 8.290 nan 0.000 0.547 98 I N 1.258 121.868 120.570 0.067 0.000 2.252 98 I HA -0.126 4.051 4.170 0.011 0.000 0.245 98 I C 3.288 179.395 176.117 -0.017 0.000 1.102 98 I CA 0.828 62.143 61.300 0.024 0.000 1.385 98 I CB -0.237 37.772 38.000 0.015 0.000 1.064 98 I HN 0.234 nan 8.210 nan 0.000 0.414 99 A N 1.162 123.955 122.820 -0.046 0.000 1.865 99 A HA -0.256 4.071 4.320 0.011 0.000 0.217 99 A C 2.329 179.828 177.584 -0.143 0.000 1.191 99 A CA 1.845 53.837 52.037 -0.075 0.000 0.623 99 A CB -0.555 18.430 19.000 -0.026 0.000 0.826 99 A HN 0.312 nan 8.150 nan 0.000 0.444 100 K N -0.648 119.633 120.400 -0.199 0.000 2.044 100 K HA -0.178 4.149 4.320 0.011 0.000 0.210 100 K C 1.941 178.509 176.600 -0.052 0.000 1.049 100 K CA 1.538 57.744 56.287 -0.135 0.000 0.927 100 K CB -0.196 32.261 32.500 -0.072 0.000 0.713 100 K HN 0.401 nan 8.250 nan 0.000 0.443 101 E N 0.826 121.013 120.200 -0.021 0.000 2.204 101 E HA -0.100 4.257 4.350 0.011 0.000 0.194 101 E C 2.050 178.648 176.600 -0.003 0.000 0.989 101 E CA 0.741 57.143 56.400 0.004 0.000 0.824 101 E CB -0.040 29.675 29.700 0.026 0.000 0.756 101 E HN 0.330 nan 8.360 nan 0.000 0.477 102 L N 0.422 121.632 121.223 -0.020 0.000 2.156 102 L HA -0.091 4.256 4.340 0.011 0.000 0.208 102 L C 2.359 179.208 176.870 -0.034 0.000 1.095 102 L CA 0.613 55.439 54.840 -0.024 0.000 0.770 102 L CB -0.156 41.883 42.059 -0.032 0.000 0.914 102 L HN 0.003 nan 8.230 nan 0.000 0.439 103 S N -0.297 115.373 115.700 -0.051 0.000 2.383 103 S HA -0.153 4.324 4.470 0.011 0.000 0.227 103 S C 1.899 176.483 174.600 -0.027 0.000 1.026 103 S CA 1.032 59.201 58.200 -0.052 0.000 0.981 103 S CB -0.064 63.094 63.200 -0.071 0.000 0.818 103 S HN 0.329 nan 8.310 nan 0.000 0.472 104 K N 1.014 121.404 120.400 -0.016 0.000 2.152 104 K HA -0.131 4.196 4.320 0.011 0.000 0.206 104 K C 1.594 178.195 176.600 0.002 0.000 1.048 104 K CA 1.162 57.449 56.287 -0.001 0.000 0.933 104 K CB -0.107 32.398 32.500 0.008 0.000 0.721 104 K HN 0.441 nan 8.250 nan 0.000 0.447 105 R N 0.530 121.031 120.500 0.001 0.000 2.694 105 R HA 0.166 4.513 4.340 0.011 0.000 0.334 105 R C -0.399 175.899 176.300 -0.004 0.000 1.143 105 R CA -0.148 55.955 56.100 0.004 0.000 1.073 105 R CB -0.236 30.072 30.300 0.014 0.000 1.366 105 R HN 0.001 nan 8.270 nan 0.000 0.577 106 N N -0.812 117.881 118.700 -0.011 0.000 2.818 106 N HA -0.127 4.620 4.740 0.011 0.000 0.250 106 N C -0.792 174.703 175.510 -0.024 0.000 1.108 106 N CA 0.956 53.997 53.050 -0.016 0.000 0.745 106 N CB -1.694 36.788 38.487 -0.008 0.000 1.104 106 N HN 0.197 nan 8.380 nan 0.000 0.557 107 V N 1.050 120.946 119.914 -0.031 0.000 2.465 107 V HA 0.190 4.317 4.120 0.011 0.000 0.279 107 V C 0.931 176.987 176.094 -0.064 0.000 1.045 107 V CA -0.498 61.778 62.300 -0.039 0.000 0.938 107 V CB 1.842 33.645 31.823 -0.033 0.000 0.986 107 V HN -0.003 nan 8.190 nan 0.000 0.467 108 K N 3.350 123.705 120.400 -0.074 0.000 2.205 108 K HA 0.560 4.886 4.320 0.011 0.000 0.279 108 K C -0.954 175.564 176.600 -0.137 0.000 1.027 108 K CA -0.445 55.775 56.287 -0.112 0.000 0.932 108 K CB 1.855 34.284 32.500 -0.118 0.000 1.032 108 K HN 0.423 nan 8.250 nan 0.000 0.466 109 V N 5.194 124.992 119.914 -0.193 0.000 2.448 109 V HA 0.358 4.485 4.120 0.011 0.000 0.295 109 V C -0.056 175.869 176.094 -0.282 0.000 1.025 109 V CA -0.812 61.358 62.300 -0.217 0.000 0.859 109 V CB 1.355 33.015 31.823 -0.272 0.000 0.988 109 V HN 0.604 nan 8.190 nan 0.000 0.431 110 I N 5.188 125.696 120.570 -0.104 0.000 2.336 110 I HA 0.409 4.586 4.170 0.011 0.000 0.292 110 I C -0.674 175.569 176.117 0.209 0.000 0.991 110 I CA -0.251 61.075 61.300 0.043 0.000 1.227 110 I CB 1.040 39.163 38.000 0.206 0.000 1.366 110 I HN 0.357 nan 8.210 nan 0.000 0.466 111 F N 3.561 123.593 119.950 0.137 0.000 2.394 111 F HA 0.499 5.032 4.527 0.011 0.000 0.340 111 F C 0.948 176.835 175.800 0.145 0.000 1.105 111 F CA -1.385 56.626 58.000 0.017 0.000 1.124 111 F CB 1.386 40.409 39.000 0.037 0.000 1.145 111 F HN 0.370 nan 8.300 nan 0.000 0.505 112 G N 2.508 111.361 108.800 0.089 0.000 2.335 112 G HA2 0.544 4.510 3.960 0.011 0.000 0.314 112 G HA3 0.544 4.510 3.960 0.011 0.000 0.314 112 G C -1.519 173.438 174.900 0.094 0.000 1.129 112 G CA -0.481 44.763 45.100 0.240 0.000 0.912 112 G HN 0.444 nan 8.290 nan 0.000 0.443 113 V N 3.273 123.297 119.914 0.184 0.000 2.444 113 V HA 0.299 4.426 4.120 0.011 0.000 0.294 113 V C -0.471 175.744 176.094 0.202 0.000 1.022 113 V CA -1.229 61.143 62.300 0.119 0.000 0.850 113 V CB 1.631 33.559 31.823 0.175 0.000 0.992 113 V HN 0.794 nan 8.190 nan 0.000 0.426 114 W N 8.660 129.934 121.300 -0.043 0.000 2.443 114 W HA 0.184 4.851 4.660 0.012 0.000 0.335 114 W C -1.879 174.592 176.519 -0.080 0.000 1.382 114 W CA -1.481 55.832 57.345 -0.053 0.000 1.305 114 W CB 0.587 30.010 29.460 -0.061 0.000 1.283 114 W HN 0.474 nan 8.180 nan 0.000 0.567 115 P HA -0.181 nan 4.420 nan 0.000 0.215 115 P C -1.186 175.693 177.300 -0.701 0.000 1.153 115 P CA 2.428 65.164 63.100 -0.607 0.000 0.853 115 P CB -0.710 30.307 31.700 -1.138 0.000 0.788 116 P HA -0.094 nan 4.420 nan 0.000 0.229 116 P C 0.951 177.979 177.300 -0.455 0.000 1.150 116 P CA 1.180 63.799 63.100 -0.802 0.000 0.765 116 P CB -0.395 30.614 31.700 -1.152 0.000 0.783 117 V N -6.983 112.748 119.914 -0.304 0.000 3.432 117 V HA 0.206 4.333 4.120 0.011 0.000 0.298 117 V C 1.784 177.912 176.094 0.057 0.000 1.464 117 V CA -0.302 61.963 62.300 -0.059 0.000 1.046 117 V CB -1.237 30.620 31.823 0.056 0.000 0.887 117 V HN -0.073 nan 8.190 nan 0.000 0.441 118 Y N 2.859 123.110 120.300 -0.081 0.000 2.114 118 Y HA -0.151 4.406 4.550 0.011 0.000 0.284 118 Y C 2.147 178.118 175.900 0.119 0.000 1.143 118 Y CA 2.708 60.825 58.100 0.028 0.000 1.135 118 Y CB -0.398 38.043 38.460 -0.033 0.000 0.980 118 Y HN 0.361 nan 8.280 nan 0.000 0.499 119 N N -0.033 118.661 118.700 -0.010 0.000 2.244 119 N HA -0.135 4.612 4.740 0.011 0.000 0.183 119 N C 1.833 177.294 175.510 -0.082 0.000 1.016 119 N CA 1.441 54.436 53.050 -0.092 0.000 0.866 119 N CB -0.152 38.355 38.487 0.033 0.000 0.980 119 N HN 0.364 nan 8.380 nan 0.000 0.430 120 I N -0.105 120.453 120.570 -0.021 0.000 2.179 120 I HA -0.269 3.907 4.170 0.011 0.000 0.242 120 I C 1.879 178.011 176.117 0.024 0.000 1.088 120 I CA 1.069 62.367 61.300 -0.004 0.000 1.357 120 I CB -0.234 37.779 38.000 0.022 0.000 1.051 120 I HN 0.168 nan 8.210 nan 0.000 0.409 121 F N 1.186 121.107 119.950 -0.047 0.000 2.171 121 F HA -0.224 4.308 4.527 0.009 0.000 0.300 121 F C 2.165 177.982 175.800 0.028 0.000 1.090 121 F CA 1.482 59.518 58.000 0.061 0.000 1.293 121 F CB -0.072 38.975 39.000 0.079 0.000 1.013 121 F HN -0.091 nan 8.300 nan 0.000 0.486 122 I N 0.558 121.095 120.570 -0.054 0.000 2.439 122 I HA -0.201 3.976 4.170 0.011 0.000 0.251 122 I C 2.155 178.175 176.117 -0.162 0.000 1.139 122 I CA 1.303 62.514 61.300 -0.147 0.000 1.438 122 I CB -0.477 37.355 38.000 -0.280 0.000 1.085 122 I HN 0.041 nan 8.210 nan 0.000 0.427 123 K N 0.012 120.319 120.400 -0.156 0.000 2.007 123 K HA -0.113 4.214 4.320 0.011 0.000 0.206 123 K C 1.910 178.368 176.600 -0.237 0.000 1.047 123 K CA 1.286 57.482 56.287 -0.152 0.000 0.937 123 K CB -0.312 32.119 32.500 -0.115 0.000 0.718 123 K HN 0.237 nan 8.250 nan 0.000 0.438 124 N N 1.590 120.093 118.700 -0.328 0.000 2.049 124 N HA -0.227 4.520 4.740 0.011 0.000 0.198 124 N C 1.783 176.879 175.510 -0.690 0.000 1.030 124 N CA 1.161 53.847 53.050 -0.605 0.000 0.870 124 N CB -0.621 37.355 38.487 -0.852 0.000 1.045 124 N HN 0.026 nan 8.380 nan 0.000 0.434 125 L N 2.046 122.941 121.223 -0.547 0.000 1.971 125 L HA -0.179 4.168 4.340 0.011 0.000 0.215 125 L C 2.041 178.814 176.870 -0.163 0.000 1.072 125 L CA 1.849 56.534 54.840 -0.258 0.000 0.758 125 L CB -0.784 41.191 42.059 -0.138 0.000 0.889 125 L HN 0.105 nan 8.230 nan 0.000 0.433 126 E N -0.472 119.644 120.200 -0.141 0.000 2.118 126 E HA -0.163 4.193 4.350 0.011 0.000 0.195 126 E C 2.247 178.789 176.600 -0.097 0.000 0.992 126 E CA 1.400 57.749 56.400 -0.084 0.000 0.804 126 E CB -0.612 29.049 29.700 -0.065 0.000 0.741 126 E HN 0.689 nan 8.360 nan 0.000 0.458 127 S N -0.839 114.774 115.700 -0.146 0.000 2.631 127 S HA 0.221 4.698 4.470 0.011 0.000 0.217 127 S C 1.382 175.896 174.600 -0.144 0.000 0.958 127 S CA 0.637 58.757 58.200 -0.134 0.000 0.920 127 S CB 0.043 63.157 63.200 -0.143 0.000 0.776 127 S HN 0.303 nan 8.310 nan 0.000 0.517 128 G N 1.852 110.556 108.800 -0.159 0.000 2.137 128 G HA2 -0.248 3.719 3.960 0.011 0.000 0.237 128 G HA3 -0.248 3.719 3.960 0.011 0.000 0.237 128 G C 0.800 175.602 174.900 -0.164 0.000 1.002 128 G CA 0.326 45.356 45.100 -0.117 0.000 0.702 128 G HN 0.464 nan 8.290 nan 0.000 0.515 129 K N -0.426 119.769 120.400 -0.342 0.000 2.148 129 K HA 0.090 4.417 4.320 0.011 0.000 0.204 129 K C 1.660 178.102 176.600 -0.264 0.000 1.050 129 K CA 1.111 57.161 56.287 -0.395 0.000 0.942 129 K CB -0.270 31.841 32.500 -0.648 0.000 0.724 129 K HN 0.476 nan 8.250 nan 0.000 0.446 130 F N 1.724 121.606 119.950 -0.114 0.000 2.765 130 F HA 0.089 4.624 4.527 0.013 0.000 0.302 130 F C 1.329 177.161 175.800 0.054 0.000 1.111 130 F CA -0.591 57.344 58.000 -0.107 0.000 1.359 130 F CB -0.419 38.489 39.000 -0.154 0.000 1.097 130 F HN -0.074 nan 8.300 nan 0.000 0.577 131 D N 1.046 121.547 120.400 0.168 0.000 2.116 131 D HA -0.189 4.458 4.640 0.011 0.000 0.193 131 D C 2.090 178.478 176.300 0.146 0.000 0.998 131 D CA 1.385 55.473 54.000 0.147 0.000 0.836 131 D CB -0.184 40.656 40.800 0.068 0.000 0.951 131 D HN 0.207 nan 8.370 nan 0.000 0.449 132 K N 0.333 120.797 120.400 0.107 0.000 2.074 132 K HA -0.144 4.183 4.320 0.011 0.000 0.209 132 K C 1.171 177.856 176.600 0.141 0.000 1.048 132 K CA 1.313 57.657 56.287 0.095 0.000 0.926 132 K CB -0.109 32.426 32.500 0.057 0.000 0.713 132 K HN 0.257 nan 8.250 nan 0.000 0.444 133 D N 0.109 120.624 120.400 0.192 0.000 2.349 133 D HA -0.001 4.646 4.640 0.011 0.000 0.215 133 D C 1.565 178.179 176.300 0.523 0.000 1.016 133 D CA 0.628 54.793 54.000 0.275 0.000 0.870 133 D CB 0.159 40.995 40.800 0.060 0.000 0.917 133 D HN 0.281 nan 8.370 nan 0.000 0.524 134 M N 0.089 119.949 119.600 0.435 0.000 2.541 134 M HA 0.113 4.600 4.480 0.011 0.000 0.252 134 M C 0.735 177.140 176.300 0.175 0.000 1.125 134 M CA 0.181 55.689 55.300 0.346 0.000 1.091 134 M CB 0.496 33.273 32.600 0.295 0.000 1.420 134 M HN -0.161 nan 8.290 nan 0.000 0.486 135 I N 3.031 123.696 120.570 0.159 0.000 2.581 135 I HA 0.042 4.219 4.170 0.011 0.000 0.285 135 I C 0.329 176.496 176.117 0.084 0.000 1.129 135 I CA -0.053 61.306 61.300 0.099 0.000 1.397 135 I CB 0.100 38.151 38.000 0.084 0.000 1.399 135 I HN 0.182 nan 8.210 nan 0.000 0.537 143 R N 0.453 120.966 120.500 0.021 0.000 2.686 143 R HA 0.372 4.719 4.340 0.011 0.000 0.286 143 R C -0.516 175.785 176.300 0.002 0.000 0.969 143 R CA -0.889 55.227 56.100 0.027 0.000 0.898 143 R CB 1.913 32.239 30.300 0.044 0.000 1.183 143 R HN 0.666 nan 8.270 nan 0.000 0.456 144 M N 2.489 122.080 119.600 -0.013 0.000 2.255 144 M HA -0.107 4.380 4.480 0.011 0.000 0.356 144 M C -0.290 175.966 176.300 -0.073 0.000 1.338 144 M CA 1.087 56.344 55.300 -0.072 0.000 0.962 144 M CB 0.404 32.916 32.600 -0.146 0.000 1.877 144 M HN 0.525 nan 8.290 nan 0.000 0.463 145 Q N 6.552 126.295 119.800 -0.096 0.000 2.430 145 Q HA 0.383 4.730 4.340 0.011 0.000 0.245 145 Q C -1.355 174.548 176.000 -0.161 0.000 1.021 145 Q CA -0.424 55.324 55.803 -0.092 0.000 0.867 145 Q CB 0.464 29.161 28.738 -0.068 0.000 1.210 145 Q HN 0.813 nan 8.270 nan 0.000 0.487 146 I N 5.414 125.880 120.570 -0.173 0.000 2.363 146 I HA -0.039 4.138 4.170 0.011 0.000 0.292 146 I C 0.940 176.958 176.117 -0.164 0.000 1.075 146 I CA -0.227 60.906 61.300 -0.278 0.000 1.333 146 I CB 0.780 38.618 38.000 -0.270 0.000 1.415 146 I HN 0.720 nan 8.210 nan 0.000 0.502 147 L N 5.183 126.292 121.223 -0.190 0.000 2.156 147 L HA 0.149 4.495 4.340 0.011 0.000 0.208 147 L C 0.269 177.118 176.870 -0.035 0.000 1.095 147 L CA 1.888 56.656 54.840 -0.121 0.000 0.770 147 L CB -0.025 41.896 42.059 -0.230 0.000 0.914 147 L HN 0.627 nan 8.230 nan 0.000 0.439 148 D N -2.207 118.166 120.400 -0.045 0.000 2.685 148 D HA 0.330 4.977 4.640 0.011 0.000 0.236 148 D C -1.645 174.747 176.300 0.154 0.000 1.233 148 D CA -0.202 53.858 54.000 0.100 0.000 0.760 148 D CB 2.218 43.124 40.800 0.178 0.000 1.410 148 D HN -0.311 nan 8.370 nan 0.000 0.439 149 V N 2.996 123.080 119.914 0.283 0.000 2.380 149 V HA 0.474 4.601 4.120 0.011 0.000 0.286 149 V C 0.035 176.419 176.094 0.484 0.000 1.015 149 V CA -0.564 62.001 62.300 0.442 0.000 0.834 149 V CB 1.152 33.307 31.823 0.553 0.000 1.009 149 V HN 0.358 nan 8.190 nan 0.000 0.428 150 L N 6.046 127.519 121.223 0.417 0.000 2.334 150 L HA 0.651 4.998 4.340 0.011 0.000 0.272 150 L C -2.547 174.434 176.870 0.184 0.000 1.020 150 L CA -2.087 52.915 54.840 0.270 0.000 0.812 150 L CB 2.685 44.897 42.059 0.256 0.000 1.264 150 L HN 0.359 nan 8.230 nan 0.000 0.439 151 P HA 0.348 nan 4.420 nan 0.000 0.285 151 P C -1.268 176.144 177.300 0.186 0.000 1.259 151 P CA -0.338 62.706 63.100 -0.094 0.000 0.794 151 P CB 1.240 32.770 31.700 -0.283 0.000 0.940 152 L N 2.940 124.307 121.223 0.241 0.000 2.505 152 L HA 0.525 4.872 4.340 0.011 0.000 0.266 152 L C -1.594 175.493 176.870 0.363 0.000 0.954 152 L CA -0.281 54.769 54.840 0.351 0.000 0.852 152 L CB 2.015 44.310 42.059 0.394 0.000 1.282 152 L HN 0.168 nan 8.230 nan 0.000 0.403 153 D N 4.005 124.676 120.400 0.452 0.000 2.441 153 D HA 0.448 5.095 4.640 0.011 0.000 0.231 153 D C 0.475 176.938 176.300 0.272 0.000 1.073 153 D CA 0.029 54.286 54.000 0.430 0.000 0.850 153 D CB 2.161 43.307 40.800 0.577 0.000 1.062 153 D HN 0.753 nan 8.370 nan 0.000 0.524 154 A N 2.669 125.573 122.820 0.141 0.000 2.255 154 A HA 0.170 4.497 4.320 0.011 0.000 0.206 154 A C 1.682 179.290 177.584 0.040 0.000 1.193 154 A CA 0.799 52.901 52.037 0.108 0.000 0.794 154 A CB -0.113 18.916 19.000 0.047 0.000 0.794 154 A HN 0.557 nan 8.150 nan 0.000 0.481 155 G N -1.466 107.264 108.800 -0.117 0.000 2.887 155 G HA2 0.350 4.316 3.960 0.011 0.000 0.211 155 G HA3 0.350 4.316 3.960 0.011 0.000 0.211 155 G C 0.004 174.742 174.900 -0.271 0.000 1.152 155 G CA -0.052 44.881 45.100 -0.277 0.000 0.769 155 G HN 0.296 nan 8.290 nan 0.000 0.541 156 F N 1.213 121.271 119.950 0.180 0.000 2.426 156 F HA 0.435 4.970 4.527 0.012 0.000 0.348 156 F C 0.475 176.357 175.800 0.136 0.000 1.124 156 F CA -2.040 56.047 58.000 0.144 0.000 1.008 156 F CB 1.825 40.917 39.000 0.155 0.000 1.139 156 F HN -0.117 nan 8.300 nan 0.000 0.452 157 D N 1.215 121.800 120.400 0.309 0.000 2.137 157 D HA -0.043 4.604 4.640 0.011 0.000 0.202 157 D C 0.439 176.771 176.300 0.054 0.000 0.970 157 D CA 1.349 55.480 54.000 0.218 0.000 0.837 157 D CB 0.145 41.136 40.800 0.318 0.000 0.981 157 D HN 0.571 nan 8.370 nan 0.000 0.475 158 N N -1.869 116.894 118.700 0.104 0.000 2.972 158 N HA -0.016 4.731 4.740 0.011 0.000 0.262 158 N C 0.313 175.853 175.510 0.051 0.000 1.478 158 N CA -0.799 52.283 53.050 0.053 0.000 0.841 158 N CB 0.610 39.137 38.487 0.066 0.000 1.512 158 N HN -0.205 nan 8.380 nan 0.000 0.548 159 Y N 0.270 120.522 120.300 -0.079 0.000 2.114 159 Y HA -0.220 4.337 4.550 0.011 0.000 0.282 159 Y C 0.930 176.752 175.900 -0.131 0.000 1.165 159 Y CA 2.357 60.374 58.100 -0.139 0.000 1.148 159 Y CB -0.322 38.061 38.460 -0.128 0.000 0.972 159 Y HN 0.576 nan 8.280 nan 0.000 0.504 160 D N -0.074 120.334 120.400 0.014 0.000 2.309 160 D HA -0.150 4.497 4.640 0.011 0.000 0.212 160 D C 1.509 177.735 176.300 -0.123 0.000 0.968 160 D CA 1.355 55.328 54.000 -0.045 0.000 0.882 160 D CB -0.303 40.526 40.800 0.048 0.000 0.918 160 D HN 0.495 nan 8.370 nan 0.000 0.503 161 D N 0.049 120.389 120.400 -0.101 0.000 2.234 161 D HA 0.008 4.655 4.640 0.011 0.000 0.205 161 D C 0.803 176.988 176.300 -0.192 0.000 0.962 161 D CA 0.084 54.070 54.000 -0.024 0.000 0.855 161 D CB 0.233 41.135 40.800 0.170 0.000 0.951 161 D HN 0.281 nan 8.370 nan 0.000 0.500 162 I N 3.873 124.095 120.570 -0.580 0.000 2.664 162 I HA -0.064 4.113 4.170 0.011 0.000 0.284 162 I C 0.795 176.584 176.117 -0.546 0.000 1.154 162 I CA -0.290 60.398 61.300 -1.020 0.000 1.402 162 I CB 0.191 37.550 38.000 -1.068 0.000 1.395 162 I HN -0.034 nan 8.210 nan 0.000 0.545 163 D N 6.631 126.824 120.400 -0.345 0.000 2.368 163 D HA -0.016 4.631 4.640 0.011 0.000 0.240 163 D C 0.630 176.819 176.300 -0.186 0.000 1.169 163 D CA -0.371 53.528 54.000 -0.169 0.000 0.906 163 D CB 1.232 42.007 40.800 -0.042 0.000 1.187 163 D HN 0.388 nan 8.370 nan 0.000 0.435 164 E N 0.495 120.622 120.200 -0.121 0.000 2.106 164 E HA -0.133 4.224 4.350 0.011 0.000 0.192 164 E C 1.322 177.876 176.600 -0.077 0.000 0.984 164 E CA 0.792 57.135 56.400 -0.096 0.000 0.806 164 E CB -0.201 29.463 29.700 -0.059 0.000 0.750 164 E HN 0.493 nan 8.360 nan 0.000 0.458 165 D N -0.115 120.248 120.400 -0.062 0.000 2.158 165 D HA -0.148 4.499 4.640 0.011 0.000 0.197 165 D C 2.047 178.301 176.300 -0.077 0.000 0.995 165 D CA 2.062 56.033 54.000 -0.047 0.000 0.846 165 D CB -0.291 40.493 40.800 -0.026 0.000 0.941 165 D HN 0.350 nan 8.370 nan 0.000 0.456 166 T N -1.637 112.833 114.554 -0.140 0.000 3.009 166 T HA 0.008 4.364 4.350 0.011 0.000 0.258 166 T C 1.714 176.290 174.700 -0.207 0.000 1.063 166 T CA 0.498 62.427 62.100 -0.286 0.000 1.139 166 T CB 0.047 68.612 68.868 -0.505 0.000 0.890 166 T HN -0.000 nan 8.240 nan 0.000 0.471 167 K N 1.244 121.564 120.400 -0.133 0.000 2.211 167 K HA 0.023 4.349 4.320 0.011 0.000 0.204 167 K C 1.611 178.225 176.600 0.022 0.000 1.047 167 K CA 1.232 57.503 56.287 -0.027 0.000 0.935 167 K CB -0.081 32.373 32.500 -0.076 0.000 0.728 167 K HN 0.355 nan 8.250 nan 0.000 0.452 168 N N 0.686 119.383 118.700 -0.005 0.000 2.280 168 N HA -0.052 4.694 4.740 0.011 0.000 0.192 168 N C -0.066 175.463 175.510 0.033 0.000 1.109 168 N CA 0.081 53.141 53.050 0.018 0.000 0.855 168 N CB 0.075 38.564 38.487 0.003 0.000 0.974 168 N HN 0.206 nan 8.380 nan 0.000 0.482 169 N N 2.051 120.772 118.700 0.036 0.000 2.520 169 N HA -0.032 4.715 4.740 0.011 0.000 0.273 169 N C 1.141 176.722 175.510 0.118 0.000 1.155 169 N CA 0.083 53.174 53.050 0.068 0.000 0.967 169 N CB 1.369 39.888 38.487 0.053 0.000 1.092 169 N HN 0.013 nan 8.380 nan 0.000 0.457 170 K N 3.310 123.759 120.400 0.081 0.000 2.127 170 K HA -0.161 4.166 4.320 0.011 0.000 0.208 170 K C 0.809 177.444 176.600 0.058 0.000 1.047 170 K CA 1.452 57.775 56.287 0.059 0.000 0.927 170 K CB 0.121 32.641 32.500 0.034 0.000 0.716 170 K HN 0.556 nan 8.250 nan 0.000 0.450 171 R N -1.129 119.415 120.500 0.073 0.000 2.426 171 R HA 0.053 4.400 4.340 0.011 0.000 0.263 171 R C 0.326 176.518 176.300 -0.180 0.000 0.961 171 R CA 0.074 56.139 56.100 -0.057 0.000 1.086 171 R CB 0.344 30.547 30.300 -0.161 0.000 1.186 171 R HN 0.289 nan 8.270 nan 0.000 0.537 172 Y N -2.034 118.226 120.300 -0.067 0.000 2.438 172 Y HA 0.153 4.710 4.550 0.011 0.000 0.274 172 Y C 1.496 177.430 175.900 0.056 0.000 1.085 172 Y CA -0.488 57.568 58.100 -0.074 0.000 1.199 172 Y CB 0.278 38.684 38.460 -0.091 0.000 1.317 172 Y HN -0.063 nan 8.280 nan 0.000 0.545 173 N N 1.351 120.172 118.700 0.201 0.000 2.060 173 N HA -0.192 4.555 4.740 0.011 0.000 0.195 173 N C 1.212 176.805 175.510 0.138 0.000 1.028 173 N CA 1.954 55.095 53.050 0.152 0.000 0.861 173 N CB -0.566 37.980 38.487 0.099 0.000 1.029 173 N HN 0.526 nan 8.380 nan 0.000 0.428 174 N N 0.530 119.296 118.700 0.110 0.000 2.494 174 N HA -0.062 4.684 4.740 0.011 0.000 0.182 174 N C 0.144 175.721 175.510 0.110 0.000 1.076 174 N CA 0.276 53.383 53.050 0.095 0.000 0.908 174 N CB -0.208 38.325 38.487 0.078 0.000 0.967 174 N HN 0.272 nan 8.380 nan 0.000 0.449 175 L N 0.336 121.649 121.223 0.149 0.000 2.309 175 L HA 0.415 4.762 4.340 0.011 0.000 0.282 175 L C 0.351 177.428 176.870 0.346 0.000 1.036 175 L CA -0.519 54.430 54.840 0.182 0.000 0.806 175 L CB 1.496 43.593 42.059 0.062 0.000 1.220 175 L HN -0.085 nan 8.230 nan 0.000 0.429 176 K N 1.657 122.190 120.400 0.222 0.000 2.409 176 K HA 0.420 4.747 4.320 0.011 0.000 0.252 176 K C -0.503 176.108 176.600 0.018 0.000 1.036 176 K CA -1.021 55.312 56.287 0.077 0.000 0.871 176 K CB 1.599 34.117 32.500 0.029 0.000 1.374 176 K HN 0.555 nan 8.250 nan 0.000 0.459 177 N N 0.926 119.549 118.700 -0.128 0.000 2.740 177 N HA -0.203 4.543 4.740 0.011 0.000 0.248 177 N C -0.325 175.198 175.510 0.021 0.000 1.062 177 N CA 1.102 54.110 53.050 -0.070 0.000 0.704 177 N CB -1.499 36.978 38.487 -0.016 0.000 0.968 177 N HN 0.620 nan 8.380 nan 0.000 0.547 178 Y N -2.708 117.663 120.300 0.119 0.000 2.584 178 Y HA 0.473 5.030 4.550 0.011 0.000 0.254 178 Y C 0.611 176.646 175.900 0.226 0.000 1.177 178 Y CA -0.785 57.411 58.100 0.159 0.000 1.216 178 Y CB 0.156 38.715 38.460 0.166 0.000 1.172 178 Y HN -0.088 nan 8.280 nan 0.000 0.529 179 S N 1.120 116.922 115.700 0.172 0.000 2.603 179 S HA 0.195 4.672 4.470 0.011 0.000 0.268 179 S C 1.413 176.114 174.600 0.168 0.000 1.317 179 S CA -0.527 57.798 58.200 0.208 0.000 1.012 179 S CB 1.050 64.291 63.200 0.069 0.000 0.926 179 S HN 0.447 nan 8.310 nan 0.000 0.539 180 I N 1.238 121.901 120.570 0.155 0.000 2.208 180 I HA -0.239 3.938 4.170 0.011 0.000 0.245 180 I C 2.628 178.671 176.117 -0.123 0.000 1.097 180 I CA 1.544 62.914 61.300 0.117 0.000 1.363 180 I CB -0.246 37.839 38.000 0.142 0.000 1.051 180 I HN 0.788 nan 8.210 nan 0.000 0.413 181 E N 1.091 121.091 120.200 -0.332 0.000 2.072 181 E HA -0.228 4.129 4.350 0.011 0.000 0.191 181 E C 2.013 178.531 176.600 -0.137 0.000 0.985 181 E CA 1.187 57.365 56.400 -0.369 0.000 0.801 181 E CB 0.073 29.576 29.700 -0.329 0.000 0.750 181 E HN 0.464 nan 8.360 nan 0.000 0.452 182 E N -0.009 120.148 120.200 -0.071 0.000 2.106 182 E HA -0.152 4.205 4.350 0.011 0.000 0.192 182 E C 2.277 178.853 176.600 -0.041 0.000 0.984 182 E CA 1.303 57.678 56.400 -0.043 0.000 0.806 182 E CB 0.081 29.762 29.700 -0.031 0.000 0.750 182 E HN 0.354 nan 8.360 nan 0.000 0.458 183 V N -0.938 118.968 119.914 -0.015 0.000 2.719 183 V HA 0.032 4.159 4.120 0.011 0.000 0.252 183 V C 2.090 178.109 176.094 -0.125 0.000 1.065 183 V CA 1.454 63.746 62.300 -0.014 0.000 1.086 183 V CB -0.101 31.767 31.823 0.074 0.000 0.700 183 V HN 0.180 nan 8.190 nan 0.000 0.467 184 A N 1.082 123.723 122.820 -0.298 0.000 1.898 184 A HA -0.124 4.203 4.320 0.011 0.000 0.216 184 A C 2.100 179.541 177.584 -0.238 0.000 1.181 184 A CA 1.829 53.498 52.037 -0.613 0.000 0.620 184 A CB -0.820 17.571 19.000 -1.015 0.000 0.819 184 A HN 0.636 nan 8.150 nan 0.000 0.442 185 N N 0.159 118.780 118.700 -0.132 0.000 2.039 185 N HA -0.144 4.602 4.740 0.011 0.000 0.193 185 N C 1.827 177.257 175.510 -0.133 0.000 1.044 185 N CA 1.441 54.396 53.050 -0.157 0.000 0.847 185 N CB -0.671 37.779 38.487 -0.062 0.000 1.030 185 N HN 0.518 nan 8.380 nan 0.000 0.422 186 L N 1.420 122.591 121.223 -0.088 0.000 1.965 186 L HA -0.231 4.116 4.340 0.011 0.000 0.226 186 L C 2.249 179.092 176.870 -0.046 0.000 1.083 186 L CA 1.523 56.326 54.840 -0.061 0.000 0.790 186 L CB -0.456 41.589 42.059 -0.024 0.000 0.898 186 L HN 0.110 nan 8.230 nan 0.000 0.439 187 I N -1.469 119.104 120.570 0.006 0.000 2.194 187 I HA -0.401 3.776 4.170 0.011 0.000 0.246 187 I C 2.405 178.580 176.117 0.097 0.000 1.093 187 I CA 1.972 63.352 61.300 0.134 0.000 1.355 187 I CB -0.465 37.610 38.000 0.124 0.000 1.046 187 I HN 0.424 nan 8.210 nan 0.000 0.413 188 Y N 2.045 122.229 120.300 -0.193 0.000 2.145 188 Y HA -0.282 4.275 4.550 0.011 0.000 0.286 188 Y C 2.475 178.222 175.900 -0.255 0.000 1.145 188 Y CA 1.755 59.663 58.100 -0.319 0.000 1.148 188 Y CB -0.212 37.705 38.460 -0.904 0.000 0.981 188 Y HN 0.174 nan 8.280 nan 0.000 0.507 189 N N 0.742 119.256 118.700 -0.310 0.000 2.104 189 N HA -0.209 4.537 4.740 0.011 0.000 0.190 189 N C 1.746 177.050 175.510 -0.344 0.000 1.024 189 N CA 1.711 54.562 53.050 -0.331 0.000 0.853 189 N CB -0.401 37.974 38.487 -0.187 0.000 1.008 189 N HN 0.423 nan 8.380 nan 0.000 0.424 190 K N -0.804 119.394 120.400 -0.338 0.000 2.228 190 K HA -0.037 4.290 4.320 0.011 0.000 0.202 190 K C 0.551 176.688 176.600 -0.771 0.000 1.051 190 K CA 0.887 56.837 56.287 -0.562 0.000 0.960 190 K CB 0.222 32.316 32.500 -0.676 0.000 0.743 190 K HN 0.209 nan 8.250 nan 0.000 0.458 191 Y N -1.544 118.663 120.300 -0.155 0.000 2.437 191 Y HA 0.267 4.825 4.550 0.013 0.000 0.266 191 Y C 0.816 176.618 175.900 -0.163 0.000 1.077 191 Y CA 0.020 58.050 58.100 -0.117 0.000 1.235 191 Y CB 1.382 39.814 38.460 -0.047 0.000 1.303 191 Y HN 0.177 nan 8.280 nan 0.000 0.536 192 G N 1.227 109.906 108.800 -0.201 0.000 2.545 192 G HA2 -0.209 3.758 3.960 0.011 0.000 0.216 192 G HA3 -0.209 3.758 3.960 0.011 0.000 0.216 192 G C -0.708 174.204 174.900 0.019 0.000 1.314 192 G CA -0.889 44.019 45.100 -0.321 0.000 0.906 192 G HN 0.039 nan 8.290 nan 0.000 0.563 193 K N 0.914 121.413 120.400 0.165 0.000 2.412 193 K HA 0.384 4.711 4.320 0.011 0.000 0.281 193 K C 0.996 177.714 176.600 0.197 0.000 1.027 193 K CA 0.472 56.929 56.287 0.284 0.000 0.989 193 K CB 0.697 33.343 32.500 0.244 0.000 0.935 193 K HN 0.651 nan 8.250 nan 0.000 0.475 194 I N -1.407 119.297 120.570 0.224 0.000 2.924 194 I HA 0.249 4.426 4.170 0.011 0.000 0.316 194 I C 0.343 176.538 176.117 0.130 0.000 1.014 194 I CA -0.515 60.883 61.300 0.163 0.000 1.106 194 I CB 1.992 40.102 38.000 0.184 0.000 1.311 194 I HN 0.337 nan 8.210 nan 0.000 0.502 195 S N 2.199 117.951 115.700 0.087 0.000 2.520 195 S HA 0.428 4.905 4.470 0.011 0.000 0.219 195 S C 0.256 174.883 174.600 0.045 0.000 1.028 195 S CA -0.058 58.178 58.200 0.060 0.000 0.921 195 S CB 0.150 63.373 63.200 0.039 0.000 0.844 195 S HN 0.580 nan 8.310 nan 0.000 0.495 196 M N 1.650 121.279 119.600 0.048 0.000 2.386 196 M HA 0.513 5.000 4.480 0.011 0.000 0.293 196 M C -1.914 174.402 176.300 0.026 0.000 1.120 196 M CA -0.526 54.789 55.300 0.024 0.000 0.909 196 M CB 2.851 35.454 32.600 0.005 0.000 1.661 196 M HN 0.039 nan 8.290 nan 0.000 0.452 197 L N 3.839 125.061 121.223 -0.002 0.000 2.409 197 L HA 0.794 5.141 4.340 0.011 0.000 0.272 197 L C -1.720 175.117 176.870 -0.056 0.000 0.980 197 L CA -0.531 54.286 54.840 -0.037 0.000 0.826 197 L CB 2.012 44.041 42.059 -0.050 0.000 1.268 197 L HN 0.518 nan 8.230 nan 0.000 0.407 198 V N 4.787 124.636 119.914 -0.107 0.000 2.448 198 V HA 0.408 4.535 4.120 0.011 0.000 0.295 198 V C -0.664 175.362 176.094 -0.113 0.000 1.025 198 V CA -0.590 61.652 62.300 -0.096 0.000 0.859 198 V CB 1.373 33.132 31.823 -0.106 0.000 0.988 198 V HN 0.761 nan 8.190 nan 0.000 0.431 199 H N 4.277 123.265 119.070 -0.135 0.000 2.541 199 H HA 0.478 5.040 4.556 0.010 0.000 0.316 199 H C -0.202 175.063 175.328 -0.105 0.000 1.043 199 H CA 0.010 55.985 56.048 -0.123 0.000 1.232 199 H CB 1.770 31.479 29.762 -0.087 0.000 1.406 199 H HN 0.672 nan 8.280 nan 0.000 0.469 200 S N 6.246 121.773 115.700 -0.288 0.000 2.472 200 S HA 0.318 4.795 4.470 0.011 0.000 0.191 200 S C -0.952 173.501 174.600 -0.244 0.000 1.244 200 S CA -0.827 57.276 58.200 -0.161 0.000 1.227 200 S CB -0.868 62.282 63.200 -0.083 0.000 1.381 200 S HN 0.454 nan 8.310 nan 0.000 0.394 201 L N -1.338 119.649 121.223 -0.393 0.000 2.393 201 L HA 1.136 5.483 4.340 0.011 0.000 0.260 201 L C -0.559 176.197 176.870 -0.190 0.000 1.002 201 L CA -1.148 53.496 54.840 -0.327 0.000 0.818 201 L CB 1.413 43.221 42.059 -0.418 0.000 1.369 201 L HN 0.375 nan 8.230 nan 0.000 0.412 202 A N 1.404 124.118 122.820 -0.177 0.000 2.612 202 A HA 0.870 5.197 4.320 0.011 0.000 0.293 202 A C -1.693 175.767 177.584 -0.208 0.000 1.075 202 A CA -0.452 51.509 52.037 -0.127 0.000 0.680 202 A CB 1.860 20.829 19.000 -0.051 0.000 1.279 202 A HN 0.756 nan 8.150 nan 0.000 0.411 203 N N -0.698 117.884 118.700 -0.197 0.000 2.516 203 N HA 0.635 5.382 4.740 0.011 0.000 0.268 203 N C -0.974 174.429 175.510 -0.177 0.000 1.096 203 N CA 0.522 53.435 53.050 -0.228 0.000 0.954 203 N CB 2.268 40.558 38.487 -0.328 0.000 1.676 203 N HN 1.534 nan 8.380 nan 0.000 0.490 204 G N 1.644 110.345 108.800 -0.165 0.000 2.413 204 G HA2 0.265 4.232 3.960 0.011 0.000 0.285 204 G HA3 0.265 4.232 3.960 0.011 0.000 0.285 204 G C 0.255 175.085 174.900 -0.118 0.000 1.337 204 G CA -0.499 44.513 45.100 -0.147 0.000 1.324 204 G HN 0.541 nan 8.290 nan 0.000 0.611 205 R N 0.862 121.314 120.500 -0.079 0.000 2.235 205 R HA 0.023 4.370 4.340 0.011 0.000 0.213 205 R C 0.714 176.982 176.300 -0.053 0.000 1.059 205 R CA 0.872 56.941 56.100 -0.051 0.000 0.997 205 R CB 0.496 30.782 30.300 -0.023 0.000 0.884 205 R HN 0.555 nan 8.270 nan 0.000 0.462 206 E N 0.597 120.758 120.200 -0.065 0.000 2.685 206 E HA 0.024 4.380 4.350 0.011 0.000 0.208 206 E C 0.736 177.284 176.600 -0.087 0.000 0.996 206 E CA -0.095 56.271 56.400 -0.056 0.000 1.054 206 E CB 1.063 30.747 29.700 -0.026 0.000 1.075 206 E HN 0.001 nan 8.360 nan 0.000 0.460 207 V N 1.412 121.247 119.914 -0.131 0.000 3.078 207 V HA -0.259 3.868 4.120 0.011 0.000 0.265 207 V C 1.716 177.710 176.094 -0.166 0.000 1.122 207 V CA 1.873 64.056 62.300 -0.195 0.000 1.141 207 V CB -0.111 31.548 31.823 -0.274 0.000 0.735 207 V HN 0.318 nan 8.190 nan 0.000 0.498 208 Q N 0.267 119.999 119.800 -0.113 0.000 2.378 208 Q HA 0.072 4.419 4.340 0.011 0.000 0.205 208 Q C 0.888 176.852 176.000 -0.060 0.000 0.954 208 Q CA 0.888 56.639 55.803 -0.086 0.000 0.901 208 Q CB -0.255 28.447 28.738 -0.059 0.000 0.981 208 Q HN 0.501 nan 8.270 nan 0.000 0.483 209 K N 1.796 122.164 120.400 -0.053 0.000 2.172 209 K HA 0.307 4.634 4.320 0.011 0.000 0.276 209 K C -0.181 176.404 176.600 -0.025 0.000 1.013 209 K CA -0.253 56.016 56.287 -0.030 0.000 0.913 209 K CB 1.308 33.797 32.500 -0.019 0.000 1.055 209 K HN 0.226 nan 8.250 nan 0.000 0.461 210 S N 2.641 118.335 115.700 -0.011 0.000 2.559 210 S HA -0.066 4.411 4.470 0.011 0.000 0.282 210 S C 1.364 175.972 174.600 0.013 0.000 1.336 210 S CA -0.488 57.714 58.200 0.003 0.000 1.037 210 S CB 0.392 63.596 63.200 0.006 0.000 0.853 210 S HN 0.675 nan 8.310 nan 0.000 0.523 211 L N 1.890 123.131 121.223 0.031 0.000 2.051 211 L HA -0.146 4.200 4.340 0.011 0.000 0.214 211 L C 2.472 179.360 176.870 0.030 0.000 1.076 211 L CA 1.710 56.584 54.840 0.056 0.000 0.758 211 L CB -0.497 41.607 42.059 0.074 0.000 0.890 211 L HN 0.843 nan 8.230 nan 0.000 0.433 212 L N -0.392 120.839 121.223 0.014 0.000 2.079 212 L HA -0.260 4.087 4.340 0.011 0.000 0.210 212 L C 1.330 178.194 176.870 -0.010 0.000 1.081 212 L CA 1.574 56.412 54.840 -0.003 0.000 0.752 212 L CB -0.277 41.781 42.059 -0.002 0.000 0.896 212 L HN 0.381 nan 8.230 nan 0.000 0.433 213 D N -1.033 119.365 120.400 -0.004 0.000 2.342 213 D HA 0.054 4.701 4.640 0.011 0.000 0.221 213 D C 0.389 176.687 176.300 -0.003 0.000 1.101 213 D CA 0.173 54.169 54.000 -0.007 0.000 0.837 213 D CB 0.195 40.991 40.800 -0.006 0.000 0.938 213 D HN 0.192 nan 8.370 nan 0.000 0.508 214 T N 0.824 115.382 114.554 0.006 0.000 2.869 214 T HA 0.268 4.625 4.350 0.011 0.000 0.295 214 T C 0.728 175.435 174.700 0.011 0.000 0.987 214 T CA -0.490 61.625 62.100 0.025 0.000 1.109 214 T CB 1.485 70.400 68.868 0.077 0.000 0.932 214 T HN 0.055 nan 8.240 nan 0.000 0.518 215 S N 2.705 118.418 115.700 0.020 0.000 2.652 215 S HA 0.290 4.767 4.470 0.011 0.000 0.270 215 S C 1.377 175.992 174.600 0.025 0.000 1.243 215 S CA -0.858 57.346 58.200 0.007 0.000 0.999 215 S CB 1.010 64.215 63.200 0.008 0.000 0.973 215 S HN 0.770 nan 8.310 nan 0.000 0.544 216 R N 0.390 120.888 120.500 -0.004 0.000 2.105 216 R HA -0.157 4.190 4.340 0.011 0.000 0.239 216 R C 1.570 177.912 176.300 0.070 0.000 1.135 216 R CA 2.171 58.276 56.100 0.009 0.000 0.967 216 R CB -0.611 29.679 30.300 -0.017 0.000 0.861 216 R HN 0.894 nan 8.270 nan 0.000 0.442 217 D N -1.063 119.365 120.400 0.047 0.000 2.137 217 D HA -0.029 4.618 4.640 0.011 0.000 0.202 217 D C 1.769 178.099 176.300 0.049 0.000 0.970 217 D CA 1.466 55.492 54.000 0.043 0.000 0.837 217 D CB -0.311 40.503 40.800 0.023 0.000 0.981 217 D HN 0.302 nan 8.370 nan 0.000 0.475 218 G N -0.481 108.349 108.800 0.050 0.000 2.511 218 G HA2 -0.353 3.614 3.960 0.011 0.000 0.216 218 G HA3 -0.353 3.614 3.960 0.011 0.000 0.216 218 G C 1.547 176.482 174.900 0.057 0.000 1.218 218 G CA 1.110 46.233 45.100 0.037 0.000 0.788 218 G HN 0.407 nan 8.290 nan 0.000 0.560 219 Y N 1.142 121.420 120.300 -0.036 0.000 2.062 219 Y HA -0.250 4.308 4.550 0.012 0.000 0.276 219 Y C 2.694 178.578 175.900 -0.026 0.000 1.189 219 Y CA 2.084 60.165 58.100 -0.032 0.000 1.130 219 Y CB -0.304 38.142 38.460 -0.023 0.000 0.959 219 Y HN 0.123 nan 8.280 nan 0.000 0.499 220 L N -0.475 120.851 121.223 0.172 0.000 2.141 220 L HA -0.182 4.165 4.340 0.011 0.000 0.209 220 L C 2.129 178.990 176.870 -0.015 0.000 1.094 220 L CA 1.657 56.541 54.840 0.073 0.000 0.763 220 L CB -0.612 41.505 42.059 0.096 0.000 0.908 220 L HN 0.284 nan 8.230 nan 0.000 0.437 221 D N 0.117 120.507 120.400 -0.017 0.000 2.097 221 D HA -0.174 4.472 4.640 0.011 0.000 0.195 221 D C 2.220 178.473 176.300 -0.078 0.000 0.989 221 D CA 1.345 55.320 54.000 -0.042 0.000 0.827 221 D CB 0.145 40.924 40.800 -0.034 0.000 0.966 221 D HN 0.223 nan 8.370 nan 0.000 0.456 222 A N 0.042 122.797 122.820 -0.109 0.000 1.917 222 A HA -0.190 4.137 4.320 0.011 0.000 0.219 222 A C 2.325 179.824 177.584 -0.142 0.000 1.182 222 A CA 1.517 53.465 52.037 -0.149 0.000 0.633 222 A CB -0.865 18.017 19.000 -0.198 0.000 0.819 222 A HN 0.412 nan 8.150 nan 0.000 0.448 223 I N -1.278 119.193 120.570 -0.165 0.000 2.617 223 I HA -0.113 4.064 4.170 0.011 0.000 0.256 223 I C 2.704 178.813 176.117 -0.013 0.000 1.167 223 I CA 1.069 62.299 61.300 -0.117 0.000 1.469 223 I CB -0.044 37.855 38.000 -0.169 0.000 1.098 223 I HN 0.357 nan 8.210 nan 0.000 0.436 224 S N 0.678 116.371 115.700 -0.011 0.000 2.355 224 S HA -0.138 4.338 4.470 0.011 0.000 0.222 224 S C 2.090 176.724 174.600 0.057 0.000 1.031 224 S CA 1.340 59.565 58.200 0.041 0.000 0.993 224 S CB 0.031 63.226 63.200 -0.008 0.000 0.859 224 S HN 0.211 nan 8.310 nan 0.000 0.453 225 K N 0.902 121.292 120.400 -0.017 0.000 2.243 225 K HA 0.255 4.582 4.320 0.011 0.000 0.201 225 K C 2.049 178.647 176.600 -0.004 0.000 1.051 225 K CA 0.747 57.008 56.287 -0.044 0.000 0.970 225 K CB -0.438 31.980 32.500 -0.136 0.000 0.755 225 K HN 0.331 nan 8.250 nan 0.000 0.465 226 S N 0.113 115.814 115.700 0.002 0.000 2.497 226 S HA 0.096 4.573 4.470 0.011 0.000 0.221 226 S C 1.792 176.424 174.600 0.053 0.000 1.037 226 S CA 0.192 58.418 58.200 0.043 0.000 0.920 226 S CB 0.456 63.650 63.200 -0.010 0.000 0.800 226 S HN 0.157 nan 8.310 nan 0.000 0.505 227 S N 0.244 115.955 115.700 0.019 0.000 2.655 227 S HA 0.195 4.672 4.470 0.011 0.000 0.231 227 S C 1.482 176.073 174.600 -0.015 0.000 1.044 227 S CA -0.127 58.061 58.200 -0.020 0.000 0.910 227 S CB -0.633 62.564 63.200 -0.005 0.000 0.833 227 S HN 0.467 nan 8.310 nan 0.000 0.581 228 Y N 3.944 124.235 120.300 -0.015 0.000 2.165 228 Y HA -0.230 4.327 4.550 0.012 0.000 0.286 228 Y C 2.661 178.585 175.900 0.040 0.000 1.155 228 Y CA 1.599 59.703 58.100 0.007 0.000 1.164 228 Y CB -0.707 37.762 38.460 0.014 0.000 0.978 228 Y HN 0.380 nan 8.280 nan 0.000 0.513 229 S N 0.128 115.871 115.700 0.072 0.000 2.400 229 S HA -0.328 4.149 4.470 0.011 0.000 0.234 229 S C 1.966 176.580 174.600 0.023 0.000 1.049 229 S CA 1.709 59.972 58.200 0.105 0.000 1.039 229 S CB -1.331 62.007 63.200 0.230 0.000 0.856 229 S HN 0.530 nan 8.310 nan 0.000 0.465 230 L N 1.329 122.448 121.223 -0.173 0.000 2.056 230 L HA 0.166 4.513 4.340 0.011 0.000 0.207 230 L C 2.278 179.007 176.870 -0.234 0.000 1.078 230 L CA 1.498 56.124 54.840 -0.357 0.000 0.749 230 L CB -0.519 41.174 42.059 -0.610 0.000 0.901 230 L HN 0.367 nan 8.230 nan 0.000 0.433 231 I N -1.110 119.254 120.570 -0.343 0.000 2.226 231 I HA -0.274 3.903 4.170 0.011 0.000 0.245 231 I C 2.666 178.597 176.117 -0.310 0.000 1.100 231 I CA 1.466 62.560 61.300 -0.343 0.000 1.374 231 I CB -0.477 37.243 38.000 -0.468 0.000 1.057 231 I HN 0.344 nan 8.210 nan 0.000 0.413 232 S N 0.821 116.262 115.700 -0.432 0.000 2.382 232 S HA -0.125 4.352 4.470 0.011 0.000 0.228 232 S C 2.082 176.806 174.600 0.208 0.000 1.027 232 S CA 1.161 59.328 58.200 -0.056 0.000 0.991 232 S CB -0.265 63.009 63.200 0.123 0.000 0.823 232 S HN 0.302 nan 8.310 nan 0.000 0.469 233 L N 0.616 121.952 121.223 0.188 0.000 2.012 233 L HA -0.180 4.167 4.340 0.011 0.000 0.210 233 L C 2.740 179.807 176.870 0.328 0.000 1.073 233 L CA 1.493 56.540 54.840 0.344 0.000 0.748 233 L CB -0.615 41.579 42.059 0.225 0.000 0.891 233 L HN 0.456 nan 8.230 nan 0.000 0.431 234 C N -0.657 118.716 119.300 0.121 0.000 2.425 234 C HA -0.160 4.307 4.460 0.011 0.000 0.277 234 C C 2.827 177.823 174.990 0.011 0.000 1.280 234 C CA 0.854 59.911 59.018 0.066 0.000 1.744 234 C CB -0.595 27.149 27.740 0.006 0.000 1.989 234 C HN 0.422 nan 8.230 nan 0.000 0.491 235 K N 0.442 120.812 120.400 -0.051 0.000 2.057 235 K HA -0.121 4.205 4.320 0.011 0.000 0.207 235 K C 1.908 178.323 176.600 -0.310 0.000 1.049 235 K CA 1.740 57.907 56.287 -0.199 0.000 0.931 235 K CB -0.562 31.762 32.500 -0.294 0.000 0.714 235 K HN 0.608 nan 8.250 nan 0.000 0.440 236 H N -1.850 117.188 119.070 -0.053 0.000 2.497 236 H HA 0.093 4.656 4.556 0.011 0.000 0.282 236 H C 1.390 176.493 175.328 -0.374 0.000 1.003 236 H CA 1.044 56.974 56.048 -0.197 0.000 1.307 236 H CB 0.157 29.855 29.762 -0.107 0.000 1.437 236 H HN 0.177 nan 8.280 nan 0.000 0.544 237 F N -0.346 119.577 119.950 -0.046 0.000 2.530 237 F HA -0.003 4.532 4.527 0.014 0.000 0.292 237 F C 2.332 178.019 175.800 -0.187 0.000 1.109 237 F CA 0.254 58.239 58.000 -0.025 0.000 1.450 237 F CB 0.056 39.113 39.000 0.095 0.000 1.114 237 F HN 0.062 nan 8.300 nan 0.000 0.560 238 C N 0.130 119.340 119.300 -0.149 0.000 2.500 238 C HA -0.036 4.430 4.460 0.011 0.000 0.273 238 C C 2.586 177.109 174.990 -0.779 0.000 1.428 238 C CA 0.278 59.069 59.018 -0.379 0.000 1.766 238 C CB -0.712 26.811 27.740 -0.362 0.000 1.817 238 C HN 0.231 nan 8.230 nan 0.000 0.543 239 K N 1.026 120.976 120.400 -0.751 0.000 2.097 239 K HA -0.007 4.320 4.320 0.011 0.000 0.205 239 K C 0.766 177.115 176.600 -0.417 0.000 1.050 239 K CA 1.195 57.074 56.287 -0.680 0.000 0.938 239 K CB -0.342 31.688 32.500 -0.784 0.000 0.718 239 K HN 0.461 nan 8.250 nan 0.000 0.442 240 F N 0.271 120.062 119.950 -0.264 0.000 2.701 240 F HA 0.320 4.854 4.527 0.011 0.000 0.295 240 F C 0.508 176.316 175.800 0.013 0.000 1.165 240 F CA -0.131 57.749 58.000 -0.199 0.000 1.399 240 F CB -0.513 38.346 39.000 -0.233 0.000 0.996 240 F HN -0.171 nan 8.300 nan 0.000 0.513 241 M N 0.009 119.667 119.600 0.095 0.000 2.465 241 M HA 0.314 4.801 4.480 0.011 0.000 0.316 241 M C -0.216 176.131 176.300 0.079 0.000 1.121 241 M CA -0.711 54.652 55.300 0.104 0.000 0.934 241 M CB 1.597 34.229 32.600 0.053 0.000 1.692 241 M HN -0.173 nan 8.290 nan 0.000 0.444 242 N N 1.467 120.226 118.700 0.098 0.000 2.458 242 N HA 0.026 4.772 4.740 0.011 0.000 0.258 242 N C -0.318 175.234 175.510 0.069 0.000 1.219 242 N CA 0.198 53.298 53.050 0.083 0.000 0.902 242 N CB 1.056 39.589 38.487 0.075 0.000 1.076 242 N HN 0.601 nan 8.380 nan 0.000 0.455 243 S N 0.787 116.532 115.700 0.074 0.000 2.560 243 S HA 0.281 4.757 4.470 0.011 0.000 0.284 243 S C 1.349 175.979 174.600 0.050 0.000 1.327 243 S CA 0.685 58.929 58.200 0.075 0.000 1.055 243 S CB -0.013 63.231 63.200 0.073 0.000 0.868 243 S HN 0.793 nan 8.310 nan 0.000 0.506 244 G N 2.962 111.788 108.800 0.043 0.000 2.179 244 G HA2 -0.187 3.780 3.960 0.011 0.000 0.260 244 G HA3 -0.187 3.780 3.960 0.011 0.000 0.260 244 G C 0.632 175.542 174.900 0.016 0.000 0.977 244 G CA 0.245 45.358 45.100 0.021 0.000 0.641 244 G HN 1.320 nan 8.290 nan 0.000 0.533 245 G N -0.514 108.304 108.800 0.031 0.000 2.699 245 G HA2 0.526 4.493 3.960 0.011 0.000 0.246 245 G HA3 0.526 4.493 3.960 0.011 0.000 0.246 245 G C 0.146 175.054 174.900 0.014 0.000 1.219 245 G CA 1.100 46.216 45.100 0.026 0.000 0.866 245 G HN 1.413 nan 8.290 nan 0.000 0.572 246 S N -1.643 114.061 115.700 0.006 0.000 2.546 246 S HA 0.601 5.078 4.470 0.011 0.000 0.274 246 S C -1.080 173.516 174.600 -0.007 0.000 1.121 246 S CA -0.631 57.563 58.200 -0.009 0.000 0.887 246 S CB 1.839 65.017 63.200 -0.037 0.000 1.094 246 S HN 0.696 nan 8.310 nan 0.000 0.474 247 V N 4.065 123.973 119.914 -0.010 0.000 2.638 247 V HA 0.740 4.867 4.120 0.011 0.000 0.306 247 V C -0.454 175.627 176.094 -0.022 0.000 1.052 247 V CA -0.639 61.654 62.300 -0.013 0.000 0.885 247 V CB 1.561 33.381 31.823 -0.005 0.000 0.999 247 V HN 0.895 nan 8.190 nan 0.000 0.424 248 V N 1.607 121.507 119.914 -0.023 0.000 2.876 248 V HA 1.031 5.158 4.120 0.011 0.000 0.312 248 V C -0.214 175.872 176.094 -0.013 0.000 1.085 248 V CA -0.473 61.810 62.300 -0.027 0.000 0.945 248 V CB 1.800 33.605 31.823 -0.030 0.000 1.017 248 V HN 0.987 nan 8.190 nan 0.000 0.428 249 S N 3.693 119.380 115.700 -0.022 0.000 2.704 249 S HA 0.859 5.336 4.470 0.011 0.000 0.296 249 S C -1.200 173.393 174.600 -0.011 0.000 1.138 249 S CA -0.933 57.278 58.200 0.018 0.000 0.875 249 S CB 1.970 65.137 63.200 -0.054 0.000 1.151 249 S HN 0.781 nan 8.310 nan 0.000 0.500 250 L N 1.446 122.686 121.223 0.028 0.000 2.317 250 L HA 0.738 5.084 4.340 0.011 0.000 0.281 250 L C 0.511 177.386 176.870 0.010 0.000 1.024 250 L CA -0.043 54.784 54.840 -0.022 0.000 0.810 250 L CB 1.323 43.367 42.059 -0.024 0.000 1.240 250 L HN 1.060 nan 8.230 nan 0.000 0.427 251 T N 1.654 116.195 114.554 -0.021 0.000 2.831 251 T HA 0.646 5.003 4.350 0.011 0.000 0.287 251 T C -1.790 172.970 174.700 0.100 0.000 1.070 251 T CA -0.275 61.843 62.100 0.030 0.000 1.010 251 T CB 1.654 70.503 68.868 -0.031 0.000 1.264 251 T HN 0.384 nan 8.240 nan 0.000 0.532 252 Y N 0.474 120.746 120.300 -0.046 0.000 2.534 252 Y HA 0.425 4.977 4.550 0.003 0.000 0.345 252 Y C 0.794 176.651 175.900 -0.073 0.000 1.031 252 Y CA -0.894 57.158 58.100 -0.081 0.000 1.022 252 Y CB 2.146 40.510 38.460 -0.160 0.000 1.292 252 Y HN 0.706 nan 8.280 nan 0.000 0.459 253 Q N 3.406 122.768 119.800 -0.729 0.000 2.488 253 Q HA 0.029 4.376 4.340 0.011 0.000 0.211 253 Q C 1.491 177.225 176.000 -0.445 0.000 0.967 253 Q CA 1.109 56.668 55.803 -0.406 0.000 0.926 253 Q CB 0.036 28.630 28.738 -0.240 0.000 0.992 253 Q HN 0.876 nan 8.270 nan 0.000 0.506 254 A N 0.436 122.831 122.820 -0.707 0.000 2.084 254 A HA -0.255 4.072 4.320 0.011 0.000 0.221 254 A C 2.148 179.699 177.584 -0.056 0.000 1.161 254 A CA 1.830 53.682 52.037 -0.309 0.000 0.653 254 A CB -0.724 18.092 19.000 -0.308 0.000 0.802 254 A HN 0.624 nan 8.150 nan 0.000 0.457 255 S N -1.659 114.019 115.700 -0.037 0.000 2.428 255 S HA -0.118 4.359 4.470 0.011 0.000 0.230 255 S C 1.741 176.348 174.600 0.013 0.000 1.014 255 S CA 1.252 59.469 58.200 0.029 0.000 0.957 255 S CB -0.112 63.108 63.200 0.034 0.000 0.784 255 S HN 0.563 nan 8.310 nan 0.000 0.499 256 Q N 0.672 120.464 119.800 -0.013 0.000 2.423 256 Q HA 0.407 4.753 4.340 0.011 0.000 0.231 256 Q C -0.006 175.977 176.000 -0.028 0.000 0.894 256 Q CA 0.745 56.546 55.803 -0.003 0.000 0.938 256 Q CB 0.360 29.111 28.738 0.022 0.000 1.079 256 Q HN 0.560 nan 8.270 nan 0.000 0.552 257 K N 0.367 120.730 120.400 -0.061 0.000 2.371 257 K HA 0.467 4.794 4.320 0.011 0.000 0.251 257 K C -0.853 175.709 176.600 -0.063 0.000 0.934 257 K CA -0.667 55.577 56.287 -0.072 0.000 0.798 257 K CB 3.094 35.533 32.500 -0.102 0.000 1.204 257 K HN -0.228 nan 8.250 nan 0.000 0.427 258 V N 3.239 123.128 119.914 -0.042 0.000 2.450 258 V HA 0.029 4.156 4.120 0.011 0.000 0.281 258 V C -0.037 176.052 176.094 -0.008 0.000 1.019 258 V CA -0.285 62.009 62.300 -0.010 0.000 1.062 258 V CB 0.523 32.343 31.823 -0.004 0.000 0.979 258 V HN 0.526 nan 8.190 nan 0.000 0.477 259 V N 4.948 124.888 119.914 0.044 0.000 2.284 259 V HA 0.549 4.676 4.120 0.011 0.000 0.274 259 V C -2.401 173.797 176.094 0.174 0.000 1.023 259 V CA -2.413 59.947 62.300 0.101 0.000 0.808 259 V CB 0.819 32.733 31.823 0.151 0.000 1.035 259 V HN 0.692 nan 8.190 nan 0.000 0.445 260 P HA 0.525 nan 4.420 nan 0.000 0.271 260 P C 1.094 178.511 177.300 0.194 0.000 1.216 260 P CA 1.277 64.446 63.100 0.115 0.000 0.776 260 P CB 1.271 33.000 31.700 0.049 0.000 0.881 261 G N 1.466 110.346 108.800 0.133 0.000 2.307 261 G HA2 -0.264 3.703 3.960 0.011 0.000 0.210 261 G HA3 -0.264 3.703 3.960 0.011 0.000 0.210 261 G C -0.289 174.545 174.900 -0.111 0.000 1.005 261 G CA -0.448 44.690 45.100 0.063 0.000 0.634 261 G HN 0.524 nan 8.290 nan 0.000 0.496 262 Y N 3.133 123.383 120.300 -0.084 0.000 2.802 262 Y HA 0.569 5.129 4.550 0.016 0.000 0.330 262 Y C 0.925 176.799 175.900 -0.044 0.000 1.193 262 Y CA 0.120 58.162 58.100 -0.096 0.000 1.427 262 Y CB 0.143 38.671 38.460 0.113 0.000 1.357 262 Y HN 0.408 nan 8.280 nan 0.000 0.501 263 G N 0.658 109.333 108.800 -0.208 0.000 3.107 263 G HA2 0.452 4.419 3.960 0.011 0.000 0.232 263 G HA3 0.452 4.419 3.960 0.011 0.000 0.232 263 G C 0.608 175.403 174.900 -0.176 0.000 1.339 263 G CA -0.650 44.370 45.100 -0.133 0.000 1.033 263 G HN 0.956 nan 8.290 nan 0.000 0.567 264 G N -1.776 106.975 108.800 -0.082 0.000 2.203 264 G HA2 0.233 4.200 3.960 0.011 0.000 0.263 264 G HA3 0.233 4.200 3.960 0.011 0.000 0.263 264 G C 1.465 176.330 174.900 -0.059 0.000 1.012 264 G CA 1.289 46.354 45.100 -0.059 0.000 0.749 264 G HN 2.533 nan 8.290 nan 0.000 0.512 265 G N -1.741 107.040 108.800 -0.033 0.000 2.143 265 G HA2 -0.249 3.718 3.960 0.011 0.000 0.248 265 G HA3 -0.249 3.718 3.960 0.011 0.000 0.248 265 G C 1.175 175.940 174.900 -0.226 0.000 0.991 265 G CA 1.148 46.177 45.100 -0.117 0.000 0.689 265 G HN 0.615 nan 8.290 nan 0.000 0.522 266 M N 1.222 120.673 119.600 -0.248 0.000 2.175 266 M HA -0.048 4.439 4.480 0.011 0.000 0.264 266 M C 2.842 179.121 176.300 -0.034 0.000 1.063 266 M CA 2.202 57.316 55.300 -0.311 0.000 1.119 266 M CB -1.104 31.021 32.600 -0.792 0.000 1.377 266 M HN 0.729 nan 8.290 nan 0.000 0.415 267 S N -0.391 115.364 115.700 0.092 0.000 2.402 267 S HA -0.075 4.401 4.470 0.011 0.000 0.229 267 S C 1.963 176.640 174.600 0.128 0.000 1.021 267 S CA 1.518 59.891 58.200 0.288 0.000 0.974 267 S CB -0.523 62.844 63.200 0.277 0.000 0.800 267 S HN 0.418 nan 8.310 nan 0.000 0.484 268 S N 2.609 118.329 115.700 0.033 0.000 2.371 268 S HA 0.214 4.690 4.470 0.011 0.000 0.224 268 S C 2.353 176.918 174.600 -0.058 0.000 1.029 268 S CA 0.801 58.993 58.200 -0.013 0.000 0.978 268 S CB -0.832 62.312 63.200 -0.094 0.000 0.833 268 S HN 0.765 nan 8.310 nan 0.000 0.466 269 A N 2.375 125.130 122.820 -0.108 0.000 1.902 269 A HA -0.116 4.211 4.320 0.011 0.000 0.217 269 A C 2.070 179.653 177.584 -0.002 0.000 1.181 269 A CA 1.299 53.288 52.037 -0.080 0.000 0.623 269 A CB -0.367 18.571 19.000 -0.103 0.000 0.818 269 A HN 0.204 nan 8.150 nan 0.000 0.443 270 K N 0.074 120.512 120.400 0.062 0.000 2.148 270 K HA 0.015 4.342 4.320 0.011 0.000 0.204 270 K C 2.193 178.820 176.600 0.045 0.000 1.050 270 K CA 1.283 57.621 56.287 0.087 0.000 0.942 270 K CB -0.918 31.690 32.500 0.180 0.000 0.724 270 K HN 0.463 nan 8.250 nan 0.000 0.446 271 A N 1.413 124.260 122.820 0.046 0.000 1.877 271 A HA -0.076 4.250 4.320 0.011 0.000 0.216 271 A C 2.425 180.021 177.584 0.019 0.000 1.186 271 A CA 2.141 54.198 52.037 0.033 0.000 0.620 271 A CB -0.702 18.324 19.000 0.043 0.000 0.822 271 A HN 0.278 nan 8.150 nan 0.000 0.443 272 A N -0.564 122.263 122.820 0.013 0.000 1.933 272 A HA -0.033 4.293 4.320 0.011 0.000 0.218 272 A C 2.179 179.761 177.584 -0.003 0.000 1.175 272 A CA 1.654 53.697 52.037 0.010 0.000 0.628 272 A CB -0.616 18.388 19.000 0.007 0.000 0.814 272 A HN 0.746 nan 8.150 nan 0.000 0.444 273 L N -0.206 121.008 121.223 -0.016 0.000 2.093 273 L HA -0.140 4.207 4.340 0.011 0.000 0.208 273 L C 2.197 179.043 176.870 -0.040 0.000 1.085 273 L CA 2.243 57.056 54.840 -0.045 0.000 0.755 273 L CB -0.380 41.647 42.059 -0.053 0.000 0.904 273 L HN 0.496 nan 8.230 nan 0.000 0.435 274 E N -1.001 119.186 120.200 -0.022 0.000 2.051 274 E HA -0.224 4.133 4.350 0.011 0.000 0.192 274 E C 2.250 178.845 176.600 -0.008 0.000 0.991 274 E CA 1.341 57.728 56.400 -0.021 0.000 0.799 274 E CB -0.206 29.486 29.700 -0.013 0.000 0.748 274 E HN 0.543 nan 8.360 nan 0.000 0.449 275 S N 0.715 116.416 115.700 0.003 0.000 2.356 275 S HA -0.181 4.295 4.470 0.011 0.000 0.223 275 S C 1.526 176.134 174.600 0.013 0.000 1.032 275 S CA 1.533 59.739 58.200 0.011 0.000 1.005 275 S CB -0.233 62.978 63.200 0.018 0.000 0.867 275 S HN 0.148 nan 8.310 nan 0.000 0.449 276 D N 0.698 121.102 120.400 0.006 0.000 2.144 276 D HA -0.049 4.598 4.640 0.011 0.000 0.199 276 D C 2.042 178.346 176.300 0.006 0.000 0.984 276 D CA 1.385 55.390 54.000 0.008 0.000 0.834 276 D CB -0.906 39.882 40.800 -0.019 0.000 0.955 276 D HN 0.416 nan 8.370 nan 0.000 0.465 277 T N 0.789 115.335 114.554 -0.014 0.000 2.720 277 T HA -0.157 4.200 4.350 0.011 0.000 0.268 277 T C 1.981 176.691 174.700 0.016 0.000 1.037 277 T CA 1.010 63.102 62.100 -0.013 0.000 1.144 277 T CB 0.025 68.875 68.868 -0.030 0.000 0.864 277 T HN 0.184 nan 8.240 nan 0.000 0.444 278 R N 0.207 120.719 120.500 0.020 0.000 2.075 278 R HA -0.051 4.296 4.340 0.011 0.000 0.230 278 R C 2.589 178.924 176.300 0.060 0.000 1.140 278 R CA 1.291 57.409 56.100 0.030 0.000 0.928 278 R CB -0.930 29.380 30.300 0.017 0.000 0.834 278 R HN 0.215 nan 8.270 nan 0.000 0.429 279 V N 1.888 121.846 119.914 0.073 0.000 2.332 279 V HA -0.249 3.877 4.120 0.011 0.000 0.248 279 V C 2.354 178.601 176.094 0.255 0.000 1.055 279 V CA 1.741 64.124 62.300 0.139 0.000 1.038 279 V CB -0.482 31.435 31.823 0.155 0.000 0.651 279 V HN 0.312 nan 8.190 nan 0.000 0.450 280 L N 0.001 121.337 121.223 0.188 0.000 2.131 280 L HA -0.141 4.206 4.340 0.011 0.000 0.210 280 L C 2.671 179.636 176.870 0.160 0.000 1.092 280 L CA 1.342 56.297 54.840 0.192 0.000 0.759 280 L CB -0.796 41.316 42.059 0.088 0.000 0.903 280 L HN 0.366 nan 8.230 nan 0.000 0.435 281 A N -0.584 122.302 122.820 0.110 0.000 1.930 281 A HA -0.264 4.063 4.320 0.011 0.000 0.217 281 A C 2.174 179.797 177.584 0.065 0.000 1.175 281 A CA 1.362 53.442 52.037 0.073 0.000 0.627 281 A CB -0.715 18.315 19.000 0.050 0.000 0.815 281 A HN 0.477 nan 8.150 nan 0.000 0.443 282 Y N -0.842 119.415 120.300 -0.071 0.000 2.133 282 Y HA -0.247 4.309 4.550 0.011 0.000 0.287 282 Y C 2.164 177.943 175.900 -0.203 0.000 1.134 282 Y CA 2.066 60.052 58.100 -0.189 0.000 1.133 282 Y CB -0.527 37.730 38.460 -0.337 0.000 0.987 282 Y HN 0.342 nan 8.280 nan 0.000 0.502 283 Y N -0.096 120.207 120.300 0.005 0.000 2.200 283 Y HA -0.173 4.384 4.550 0.011 0.000 0.290 283 Y C 2.390 178.221 175.900 -0.116 0.000 1.137 283 Y CA 1.563 59.600 58.100 -0.106 0.000 1.163 283 Y CB -0.601 37.889 38.460 0.049 0.000 0.988 283 Y HN 0.130 nan 8.280 nan 0.000 0.518 284 L N -1.251 120.056 121.223 0.139 0.000 2.109 284 L HA -0.087 4.260 4.340 0.011 0.000 0.207 284 L C 2.624 179.530 176.870 0.058 0.000 1.086 284 L CA 1.147 56.084 54.840 0.163 0.000 0.760 284 L CB -1.018 41.138 42.059 0.163 0.000 0.910 284 L HN 0.307 nan 8.230 nan 0.000 0.437 285 G N -0.223 108.562 108.800 -0.025 0.000 2.433 285 G HA2 -0.206 3.761 3.960 0.011 0.000 0.216 285 G HA3 -0.206 3.761 3.960 0.011 0.000 0.216 285 G C 1.704 176.521 174.900 -0.139 0.000 1.186 285 G CA 0.225 45.285 45.100 -0.066 0.000 0.779 285 G HN 0.126 nan 8.290 nan 0.000 0.543 286 R N 0.726 121.065 120.500 -0.268 0.000 2.075 286 R HA 0.048 4.395 4.340 0.011 0.000 0.232 286 R C 2.508 178.647 176.300 -0.269 0.000 1.126 286 R CA 1.106 57.024 56.100 -0.305 0.000 0.963 286 R CB -0.606 29.392 30.300 -0.503 0.000 0.858 286 R HN 0.388 nan 8.270 nan 0.000 0.435 287 K N -0.443 119.755 120.400 -0.336 0.000 1.991 287 K HA -0.072 4.255 4.320 0.011 0.000 0.207 287 K C 1.377 177.629 176.600 -0.579 0.000 1.045 287 K CA 1.388 57.334 56.287 -0.569 0.000 0.937 287 K CB -0.032 31.915 32.500 -0.921 0.000 0.720 287 K HN 0.198 nan 8.250 nan 0.000 0.438 288 Y N -0.150 120.129 120.300 -0.035 0.000 2.531 288 Y HA 0.210 4.766 4.550 0.011 0.000 0.249 288 Y C -0.046 175.843 175.900 -0.018 0.000 1.168 288 Y CA -0.851 57.236 58.100 -0.021 0.000 1.226 288 Y CB -0.099 38.353 38.460 -0.013 0.000 1.177 288 Y HN 0.127 nan 8.280 nan 0.000 0.527 289 N N 1.346 120.080 118.700 0.056 0.000 2.716 289 N HA -0.211 4.536 4.740 0.011 0.000 0.250 289 N C -0.997 174.550 175.510 0.062 0.000 1.033 289 N CA 0.404 53.475 53.050 0.035 0.000 0.727 289 N CB -1.080 37.422 38.487 0.024 0.000 0.950 289 N HN 0.400 nan 8.380 nan 0.000 0.541 290 I N 0.343 120.969 120.570 0.093 0.000 2.460 290 I HA 0.344 4.521 4.170 0.011 0.000 0.298 290 I C 0.790 176.935 176.117 0.045 0.000 0.989 290 I CA -0.790 60.557 61.300 0.078 0.000 1.173 290 I CB 1.686 39.753 38.000 0.111 0.000 1.338 290 I HN 0.029 nan 8.210 nan 0.000 0.456 291 R N 4.980 125.493 120.500 0.021 0.000 2.540 291 R HA 0.725 5.072 4.340 0.011 0.000 0.287 291 R C -0.917 175.386 176.300 0.005 0.000 0.980 291 R CA -0.759 55.343 56.100 0.005 0.000 0.966 291 R CB 2.477 32.765 30.300 -0.019 0.000 1.106 291 R HN 0.552 nan 8.270 nan 0.000 0.480 292 I N 1.833 122.405 120.570 0.004 0.000 2.571 292 I HA 0.365 4.542 4.170 0.011 0.000 0.289 292 I C -1.397 174.712 176.117 -0.012 0.000 1.115 292 I CA -0.512 60.785 61.300 -0.004 0.000 1.045 292 I CB 1.540 39.543 38.000 0.004 0.000 1.238 292 I HN 0.655 nan 8.210 nan 0.000 0.424 293 N N 3.622 122.309 118.700 -0.023 0.000 2.629 293 N HA 0.470 5.216 4.740 0.011 0.000 0.279 293 N C -1.435 174.049 175.510 -0.043 0.000 1.344 293 N CA -0.562 52.472 53.050 -0.027 0.000 0.789 293 N CB 2.388 40.863 38.487 -0.020 0.000 1.508 293 N HN 0.462 nan 8.380 nan 0.000 0.516 294 T N 0.298 114.818 114.554 -0.056 0.000 2.912 294 T HA 0.584 4.941 4.350 0.011 0.000 0.299 294 T C -1.022 173.611 174.700 -0.110 0.000 1.052 294 T CA -0.512 61.541 62.100 -0.078 0.000 0.996 294 T CB 0.661 69.480 68.868 -0.083 0.000 1.070 294 T HN 0.280 nan 8.240 nan 0.000 0.465 295 I N 3.530 124.026 120.570 -0.123 0.000 2.321 295 I HA 0.307 4.484 4.170 0.011 0.000 0.291 295 I C 0.559 176.545 176.117 -0.219 0.000 0.998 295 I CA -0.507 60.693 61.300 -0.167 0.000 1.227 295 I CB 1.728 39.635 38.000 -0.155 0.000 1.368 295 I HN 0.504 nan 8.210 nan 0.000 0.466 296 S N 6.156 121.646 115.700 -0.351 0.000 2.416 296 S HA 0.518 4.995 4.470 0.011 0.000 0.302 296 S C 0.153 174.655 174.600 -0.163 0.000 1.120 296 S CA -0.675 57.310 58.200 -0.359 0.000 1.067 296 S CB -0.085 62.592 63.200 -0.871 0.000 1.057 296 S HN 0.637 nan 8.310 nan 0.000 0.518 297 A N 4.252 127.030 122.820 -0.070 0.000 2.302 297 A HA 0.744 5.071 4.320 0.011 0.000 0.285 297 A C 0.901 178.596 177.584 0.185 0.000 1.105 297 A CA -0.235 51.775 52.037 -0.047 0.000 0.816 297 A CB 0.315 19.107 19.000 -0.347 0.000 1.067 297 A HN 0.873 nan 8.150 nan 0.000 0.489 298 G N 0.223 109.145 108.800 0.203 0.000 2.563 298 G HA2 0.533 4.500 3.960 0.011 0.000 0.283 298 G HA3 0.533 4.500 3.960 0.011 0.000 0.283 298 G C -2.684 172.370 174.900 0.257 0.000 1.309 298 G CA -1.239 44.019 45.100 0.264 0.000 1.022 298 G HN 0.571 nan 8.290 nan 0.000 0.501 299 P HA 0.365 nan 4.420 nan 0.000 0.271 299 P C -0.865 176.480 177.300 0.074 0.000 1.216 299 P CA -0.224 62.929 63.100 0.089 0.000 0.771 299 P CB 1.264 32.993 31.700 0.049 0.000 0.864 300 L N 2.147 123.373 121.223 0.004 0.000 2.470 300 L HA 0.413 4.759 4.340 0.011 0.000 0.268 300 L C -0.093 176.704 176.870 -0.123 0.000 0.964 300 L CA -0.727 54.045 54.840 -0.113 0.000 0.839 300 L CB 2.029 43.845 42.059 -0.404 0.000 1.276 300 L HN 0.126 nan 8.230 nan 0.000 0.403 301 K N 3.175 123.517 120.400 -0.096 0.000 2.199 301 K HA 0.229 4.556 4.320 0.011 0.000 0.226 301 K C -0.011 176.529 176.600 -0.099 0.000 1.237 301 K CA 0.090 56.337 56.287 -0.068 0.000 1.170 301 K CB -0.187 32.287 32.500 -0.042 0.000 1.418 301 K HN 0.758 nan 8.250 nan 0.000 0.255 302 S N 1.371 117.000 115.700 -0.117 0.000 2.645 302 S HA 0.137 4.614 4.470 0.011 0.000 0.266 302 S C 1.257 175.819 174.600 -0.064 0.000 1.258 302 S CA -0.672 57.456 58.200 -0.121 0.000 0.990 302 S CB 1.420 64.537 63.200 -0.139 0.000 0.967 302 S HN 0.717 nan 8.310 nan 0.000 0.556 303 R N 0.414 120.880 120.500 -0.056 0.000 2.096 303 R HA -0.024 4.323 4.340 0.011 0.000 0.235 303 R C 2.112 178.403 176.300 -0.016 0.000 1.127 303 R CA 1.359 57.444 56.100 -0.025 0.000 0.968 303 R CB -1.214 29.079 30.300 -0.012 0.000 0.861 303 R HN 0.653 nan 8.270 nan 0.000 0.440 304 A N 1.780 124.583 122.820 -0.029 0.000 1.873 304 A HA 0.019 4.346 4.320 0.011 0.000 0.215 304 A C 2.600 180.174 177.584 -0.016 0.000 1.186 304 A CA 1.538 53.557 52.037 -0.030 0.000 0.616 304 A CB -0.888 18.082 19.000 -0.050 0.000 0.823 304 A HN 0.529 nan 8.150 nan 0.000 0.442 305 A N -1.156 121.661 122.820 -0.005 0.000 1.940 305 A HA -0.128 4.199 4.320 0.011 0.000 0.219 305 A C 2.279 179.903 177.584 0.068 0.000 1.176 305 A CA 2.375 54.438 52.037 0.042 0.000 0.631 305 A CB -1.268 17.752 19.000 0.034 0.000 0.814 305 A HN 0.426 nan 8.150 nan 0.000 0.446 306 T N -0.089 114.486 114.554 0.034 0.000 2.867 306 T HA 0.073 4.429 4.350 0.011 0.000 0.268 306 T C 1.967 176.689 174.700 0.037 0.000 1.057 306 T CA 1.208 63.333 62.100 0.042 0.000 1.136 306 T CB -0.283 68.596 68.868 0.018 0.000 0.874 306 T HN 0.575 nan 8.240 nan 0.000 0.466 307 A N 0.770 123.599 122.820 0.016 0.000 2.209 307 A HA 0.227 4.554 4.320 0.011 0.000 0.212 307 A C 0.970 178.546 177.584 -0.014 0.000 1.158 307 A CA 0.228 52.267 52.037 0.003 0.000 0.742 307 A CB -0.628 18.370 19.000 -0.004 0.000 0.790 307 A HN 0.534 nan 8.150 nan 0.000 0.472 308 I N 2.268 122.829 120.570 -0.015 0.000 2.311 308 I HA 0.070 4.247 4.170 0.011 0.000 0.297 308 I C 0.529 176.627 176.117 -0.033 0.000 1.131 308 I CA -0.035 61.215 61.300 -0.083 0.000 1.289 308 I CB -0.724 37.154 38.000 -0.203 0.000 1.446 308 I HN 0.663 nan 8.210 nan 0.000 0.524 332 F N 3.103 123.092 119.950 0.065 0.000 2.087 332 F HA -0.000 4.536 4.527 0.015 0.000 0.299 332 F C 1.836 177.711 175.800 0.125 0.000 1.100 332 F CA 2.160 60.211 58.000 0.085 0.000 1.226 332 F CB -0.362 38.672 39.000 0.056 0.000 0.983 332 F HN 0.316 nan 8.300 nan 0.000 0.479 333 I N 0.799 121.481 120.570 0.187 0.000 2.439 333 I HA -0.210 3.967 4.170 0.011 0.000 0.251 333 I C 1.824 177.926 176.117 -0.026 0.000 1.139 333 I CA 1.490 62.806 61.300 0.027 0.000 1.438 333 I CB -0.793 37.294 38.000 0.146 0.000 1.085 333 I HN 0.138 nan 8.210 nan 0.000 0.427 334 D N -0.684 119.734 120.400 0.030 0.000 2.178 334 D HA -0.244 4.403 4.640 0.011 0.000 0.202 334 D C 1.911 178.219 176.300 0.013 0.000 0.974 334 D CA 1.293 55.306 54.000 0.022 0.000 0.841 334 D CB -0.347 40.481 40.800 0.046 0.000 0.953 334 D HN 0.471 nan 8.370 nan 0.000 0.478 335 Y N 1.614 121.858 120.300 -0.093 0.000 2.220 335 Y HA -0.078 4.484 4.550 0.019 0.000 0.291 335 Y C 2.325 178.164 175.900 -0.101 0.000 1.129 335 Y CA 1.609 59.656 58.100 -0.088 0.000 1.161 335 Y CB -0.117 38.275 38.460 -0.113 0.000 0.997 335 Y HN -0.064 nan 8.280 nan 0.000 0.522 336 A N 0.304 123.047 122.820 -0.127 0.000 1.930 336 A HA -0.134 4.193 4.320 0.011 0.000 0.217 336 A C 2.233 179.787 177.584 -0.051 0.000 1.175 336 A CA 1.762 53.718 52.037 -0.135 0.000 0.627 336 A CB -1.041 17.789 19.000 -0.284 0.000 0.815 336 A HN 0.584 nan 8.150 nan 0.000 0.443 337 I N -0.093 120.439 120.570 -0.063 0.000 2.179 337 I HA -0.241 3.936 4.170 0.011 0.000 0.242 337 I C 1.844 177.922 176.117 -0.065 0.000 1.088 337 I CA 1.583 62.860 61.300 -0.037 0.000 1.357 337 I CB -0.367 37.613 38.000 -0.033 0.000 1.051 337 I HN 0.239 nan 8.210 nan 0.000 0.409 338 D N -0.185 120.146 120.400 -0.115 0.000 2.117 338 D HA -0.226 4.421 4.640 0.011 0.000 0.198 338 D C 1.913 178.097 176.300 -0.192 0.000 0.982 338 D CA 1.230 55.136 54.000 -0.157 0.000 0.828 338 D CB -0.403 40.296 40.800 -0.169 0.000 0.967 338 D HN 0.358 nan 8.370 nan 0.000 0.464 339 Y N 0.956 121.044 120.300 -0.354 0.000 2.224 339 Y HA -0.179 4.379 4.550 0.014 0.000 0.289 339 Y C 2.491 178.362 175.900 -0.049 0.000 1.146 339 Y CA 1.495 59.464 58.100 -0.218 0.000 1.182 339 Y CB -0.127 38.144 38.460 -0.315 0.000 0.983 339 Y HN -0.138 nan 8.280 nan 0.000 0.524 340 S N -0.138 115.603 115.700 0.068 0.000 2.368 340 S HA -0.175 4.302 4.470 0.011 0.000 0.224 340 S C 1.772 176.325 174.600 -0.078 0.000 1.029 340 S CA 1.585 59.809 58.200 0.041 0.000 0.988 340 S CB -0.268 62.986 63.200 0.091 0.000 0.838 340 S HN 0.656 nan 8.310 nan 0.000 0.462 341 E N 0.183 120.315 120.200 -0.113 0.000 2.347 341 E HA -0.032 4.324 4.350 0.011 0.000 0.196 341 E C 1.975 178.436 176.600 -0.232 0.000 1.008 341 E CA 0.545 56.865 56.400 -0.134 0.000 0.852 341 E CB 0.076 29.713 29.700 -0.105 0.000 0.783 341 E HN 0.377 nan 8.360 nan 0.000 0.505 342 K N -0.454 119.708 120.400 -0.396 0.000 2.166 342 K HA -0.034 4.293 4.320 0.011 0.000 0.201 342 K C 0.676 176.824 176.600 -0.753 0.000 1.052 342 K CA 0.823 56.698 56.287 -0.687 0.000 0.969 342 K CB 0.352 32.204 32.500 -1.080 0.000 0.761 342 K HN 0.095 nan 8.250 nan 0.000 0.459 343 Y N -0.789 119.329 120.300 -0.304 0.000 2.471 343 Y HA 0.404 4.961 4.550 0.012 0.000 0.249 343 Y C 0.221 176.010 175.900 -0.186 0.000 1.116 343 Y CA -0.732 57.187 58.100 -0.302 0.000 1.240 343 Y CB 0.342 38.469 38.460 -0.554 0.000 1.251 343 Y HN -0.092 nan 8.280 nan 0.000 0.527 344 A N 1.713 124.515 122.820 -0.030 0.000 2.483 344 A HA 0.165 4.492 4.320 0.011 0.000 0.238 344 A C -1.314 176.267 177.584 -0.006 0.000 1.070 344 A CA -0.833 51.203 52.037 -0.002 0.000 0.770 344 A CB -0.009 18.992 19.000 0.002 0.000 1.008 344 A HN 0.111 nan 8.150 nan 0.000 0.497 345 P HA -0.117 nan 4.420 nan 0.000 0.216 345 P C -0.040 177.255 177.300 -0.008 0.000 1.157 345 P CA 1.170 64.270 63.100 -0.000 0.000 0.880 345 P CB -0.082 31.619 31.700 0.001 0.000 0.791 346 L N -0.191 121.028 121.223 -0.006 0.000 2.276 346 L HA 0.220 4.567 4.340 0.011 0.000 0.286 346 L C 1.318 178.176 176.870 -0.021 0.000 1.061 346 L CA -0.349 54.485 54.840 -0.011 0.000 0.807 346 L CB 0.989 43.047 42.059 -0.002 0.000 1.177 346 L HN -0.176 nan 8.230 nan 0.000 0.429 347 K N 2.296 122.676 120.400 -0.033 0.000 2.458 347 K HA 0.050 4.377 4.320 0.011 0.000 0.194 347 K C 0.670 177.246 176.600 -0.040 0.000 1.024 347 K CA -0.108 56.148 56.287 -0.051 0.000 1.108 347 K CB 0.197 32.657 32.500 -0.067 0.000 0.846 347 K HN 0.465 nan 8.250 nan 0.000 0.518 348 K N 2.433 122.819 120.400 -0.022 0.000 2.339 348 K HA -0.079 4.247 4.320 0.011 0.000 0.260 348 K C -0.100 176.494 176.600 -0.011 0.000 0.989 348 K CA 0.459 56.739 56.287 -0.013 0.000 0.888 348 K CB 0.465 32.964 32.500 -0.001 0.000 0.983 348 K HN -0.132 nan 8.250 nan 0.000 0.515 349 K N 3.042 123.439 120.400 -0.005 0.000 2.183 349 K HA 0.152 4.479 4.320 0.011 0.000 0.274 349 K C -0.729 175.884 176.600 0.021 0.000 1.009 349 K CA -0.695 55.592 56.287 0.001 0.000 0.888 349 K CB 0.795 33.292 32.500 -0.005 0.000 1.078 349 K HN 0.361 nan 8.250 nan 0.000 0.459 350 L N 6.131 127.376 121.223 0.036 0.000 2.360 350 L HA 0.261 4.608 4.340 0.011 0.000 0.276 350 L C -1.110 175.804 176.870 0.074 0.000 1.121 350 L CA 0.294 55.176 54.840 0.070 0.000 0.845 350 L CB 0.313 42.433 42.059 0.102 0.000 1.143 350 L HN 0.612 nan 8.230 nan 0.000 0.452 351 L N 3.783 125.061 121.223 0.092 0.000 2.330 351 L HA 0.442 4.789 4.340 0.011 0.000 0.271 351 L C 1.420 178.388 176.870 0.163 0.000 1.013 351 L CA -0.361 54.532 54.840 0.088 0.000 0.816 351 L CB 1.819 43.919 42.059 0.069 0.000 1.287 351 L HN 0.785 nan 8.230 nan 0.000 0.435 352 S N -1.400 114.375 115.700 0.125 0.000 2.399 352 S HA -0.188 4.289 4.470 0.011 0.000 0.231 352 S C 1.665 176.417 174.600 0.252 0.000 1.022 352 S CA 1.519 59.855 58.200 0.225 0.000 0.983 352 S CB -0.788 62.461 63.200 0.082 0.000 0.803 352 S HN 0.888 nan 8.310 nan 0.000 0.480 353 T N -0.168 114.480 114.554 0.158 0.000 2.962 353 T HA -0.071 4.286 4.350 0.011 0.000 0.270 353 T C 1.274 176.033 174.700 0.099 0.000 1.088 353 T CA 1.181 63.352 62.100 0.118 0.000 1.127 353 T CB -0.541 68.381 68.868 0.091 0.000 0.883 353 T HN 0.289 nan 8.240 nan 0.000 0.493 354 D N 1.323 121.787 120.400 0.108 0.000 2.097 354 D HA -0.041 4.606 4.640 0.011 0.000 0.195 354 D C 2.308 178.642 176.300 0.057 0.000 0.989 354 D CA 0.816 54.862 54.000 0.077 0.000 0.827 354 D CB -0.421 40.428 40.800 0.082 0.000 0.966 354 D HN 0.306 nan 8.370 nan 0.000 0.456 355 V N 1.153 121.109 119.914 0.069 0.000 2.427 355 V HA -0.126 4.001 4.120 0.011 0.000 0.248 355 V C 2.552 178.645 176.094 -0.002 0.000 1.051 355 V CA 1.884 64.159 62.300 -0.042 0.000 1.048 355 V CB -0.911 30.732 31.823 -0.301 0.000 0.666 355 V HN 0.224 nan 8.190 nan 0.000 0.456 356 G N 0.596 109.436 108.800 0.067 0.000 2.476 356 G HA2 -0.326 3.641 3.960 0.011 0.000 0.218 356 G HA3 -0.326 3.641 3.960 0.011 0.000 0.218 356 G C 1.851 176.779 174.900 0.047 0.000 1.164 356 G CA 1.580 46.716 45.100 0.060 0.000 0.768 356 G HN 0.651 nan 8.290 nan 0.000 0.560 357 S N 0.076 115.806 115.700 0.050 0.000 2.406 357 S HA -0.027 4.449 4.470 0.011 0.000 0.228 357 S C 2.258 176.907 174.600 0.081 0.000 1.020 357 S CA 1.224 59.457 58.200 0.055 0.000 0.965 357 S CB -0.252 62.972 63.200 0.039 0.000 0.798 357 S HN 0.133 nan 8.310 nan 0.000 0.488 358 V N 2.571 122.522 119.914 0.062 0.000 2.358 358 V HA -0.069 4.057 4.120 0.011 0.000 0.246 358 V C 3.125 179.298 176.094 0.132 0.000 1.047 358 V CA 1.478 63.837 62.300 0.100 0.000 1.035 358 V CB -1.547 30.302 31.823 0.043 0.000 0.658 358 V HN 0.633 nan 8.190 nan 0.000 0.452 359 A N -0.243 122.611 122.820 0.056 0.000 1.883 359 A HA -0.285 4.042 4.320 0.011 0.000 0.217 359 A C 2.584 180.195 177.584 0.045 0.000 1.186 359 A CA 2.482 54.538 52.037 0.031 0.000 0.624 359 A CB -0.958 18.041 19.000 -0.003 0.000 0.822 359 A HN 0.490 nan 8.150 nan 0.000 0.444 360 S N -1.509 114.228 115.700 0.062 0.000 2.359 360 S HA -0.200 4.277 4.470 0.011 0.000 0.224 360 S C 1.796 176.443 174.600 0.077 0.000 1.035 360 S CA 1.792 60.026 58.200 0.056 0.000 1.018 360 S CB -0.566 62.671 63.200 0.061 0.000 0.876 360 S HN 0.628 nan 8.310 nan 0.000 0.448 361 F N 2.027 121.973 119.950 -0.007 0.000 2.095 361 F HA -0.031 4.507 4.527 0.018 0.000 0.298 361 F C 1.873 177.670 175.800 -0.005 0.000 1.104 361 F CA 1.592 59.590 58.000 -0.004 0.000 1.232 361 F CB -0.470 38.529 39.000 -0.003 0.000 0.987 361 F HN 0.205 nan 8.300 nan 0.000 0.475 362 L N -0.050 121.138 121.223 -0.058 0.000 2.131 362 L HA -0.205 4.142 4.340 0.011 0.000 0.210 362 L C 1.993 178.768 176.870 -0.159 0.000 1.092 362 L CA 1.013 55.764 54.840 -0.148 0.000 0.759 362 L CB -0.593 41.462 42.059 -0.007 0.000 0.903 362 L HN 0.231 nan 8.230 nan 0.000 0.435 363 L N -0.857 120.306 121.223 -0.101 0.000 2.612 363 L HA 0.056 4.403 4.340 0.011 0.000 0.230 363 L C 1.039 177.853 176.870 -0.093 0.000 1.140 363 L CA -0.258 54.536 54.840 -0.077 0.000 0.896 363 L CB -0.299 41.737 42.059 -0.038 0.000 1.065 363 L HN 0.227 nan 8.230 nan 0.000 0.447 364 S N -1.324 114.280 115.700 -0.160 0.000 2.648 364 S HA 0.305 4.782 4.470 0.011 0.000 0.305 364 S C 0.852 175.345 174.600 -0.177 0.000 1.094 364 S CA -0.891 57.227 58.200 -0.137 0.000 0.983 364 S CB 1.689 64.830 63.200 -0.098 0.000 1.101 364 S HN 0.273 nan 8.310 nan 0.000 0.514 365 K N 0.076 120.412 120.400 -0.108 0.000 2.442 365 K HA 0.002 4.329 4.320 0.011 0.000 0.198 365 K C 0.789 177.323 176.600 -0.111 0.000 1.042 365 K CA 1.246 57.479 56.287 -0.091 0.000 0.958 365 K CB -0.287 32.187 32.500 -0.043 0.000 0.766 365 K HN 0.523 nan 8.250 nan 0.000 0.474 366 E N 1.280 121.393 120.200 -0.145 0.000 2.338 366 E HA -0.079 4.278 4.350 0.011 0.000 0.197 366 E C 0.824 177.289 176.600 -0.224 0.000 1.007 366 E CA 1.197 57.537 56.400 -0.101 0.000 0.849 366 E CB 0.225 29.950 29.700 0.043 0.000 0.774 366 E HN 0.524 nan 8.360 nan 0.000 0.506 367 S N -0.989 114.428 115.700 -0.471 0.000 2.624 367 S HA 0.113 4.590 4.470 0.011 0.000 0.246 367 S C 1.123 175.604 174.600 -0.198 0.000 1.072 367 S CA -0.011 57.929 58.200 -0.434 0.000 1.045 367 S CB 0.169 62.855 63.200 -0.857 0.000 0.851 367 S HN 0.098 nan 8.310 nan 0.000 0.480 368 S N 0.447 116.072 115.700 -0.125 0.000 2.603 368 S HA 0.309 4.786 4.470 0.011 0.000 0.229 368 S C 1.225 175.800 174.600 -0.041 0.000 0.972 368 S CA 0.158 58.312 58.200 -0.075 0.000 0.935 368 S CB -0.149 63.020 63.200 -0.053 0.000 0.769 368 S HN 0.787 nan 8.310 nan 0.000 0.536 369 A N 0.392 123.194 122.820 -0.030 0.000 2.508 369 A HA 0.616 4.943 4.320 0.011 0.000 0.257 369 A C 0.210 177.794 177.584 0.001 0.000 1.226 369 A CA -0.268 51.765 52.037 -0.007 0.000 0.947 369 A CB 0.463 19.467 19.000 0.007 0.000 1.079 369 A HN 0.379 nan 8.150 nan 0.000 0.531 370 V N 0.370 120.277 119.914 -0.011 0.000 2.394 370 V HA 0.700 4.827 4.120 0.011 0.000 0.282 370 V C 0.073 176.161 176.094 -0.009 0.000 1.031 370 V CA -0.037 62.265 62.300 0.003 0.000 0.881 370 V CB 1.102 32.937 31.823 0.020 0.000 0.982 370 V HN 0.302 nan 8.190 nan 0.000 0.451 371 T N 2.512 117.068 114.554 0.004 0.000 2.886 371 T HA 0.568 4.925 4.350 0.011 0.000 0.330 371 T C 0.492 175.199 174.700 0.011 0.000 1.488 371 T CA 0.734 62.836 62.100 0.003 0.000 1.054 371 T CB 1.365 70.233 68.868 0.001 0.000 1.348 371 T HN 1.645 nan 8.240 nan 0.000 0.489 372 G N 2.280 111.086 108.800 0.011 0.000 2.179 372 G HA2 -0.178 3.789 3.960 0.011 0.000 0.260 372 G HA3 -0.178 3.789 3.960 0.011 0.000 0.260 372 G C -0.069 174.836 174.900 0.008 0.000 0.977 372 G CA 0.305 45.414 45.100 0.014 0.000 0.641 372 G HN 0.733 nan 8.290 nan 0.000 0.533 373 Q N 0.510 120.313 119.800 0.005 0.000 2.222 373 Q HA 0.566 4.913 4.340 0.011 0.000 0.252 373 Q C -0.070 175.920 176.000 -0.018 0.000 0.926 373 Q CA -0.013 55.794 55.803 0.007 0.000 0.899 373 Q CB 1.393 30.144 28.738 0.022 0.000 1.250 373 Q HN 0.196 nan 8.270 nan 0.000 0.441 374 T N 3.152 117.693 114.554 -0.023 0.000 2.738 374 T HA 0.403 4.760 4.350 0.011 0.000 0.298 374 T C 0.124 174.765 174.700 -0.099 0.000 0.962 374 T CA -0.458 61.585 62.100 -0.095 0.000 0.972 374 T CB 0.178 68.979 68.868 -0.112 0.000 0.928 374 T HN 0.220 nan 8.240 nan 0.000 0.474 375 I N 3.774 124.264 120.570 -0.133 0.000 2.336 375 I HA 0.289 4.466 4.170 0.011 0.000 0.292 375 I C -0.236 175.775 176.117 -0.178 0.000 0.991 375 I CA -1.477 59.786 61.300 -0.061 0.000 1.227 375 I CB 0.529 38.527 38.000 -0.003 0.000 1.366 375 I HN 0.594 nan 8.210 nan 0.000 0.466 376 Y N 5.122 125.420 120.300 -0.003 0.000 2.404 376 Y HA 0.322 4.872 4.550 0.001 0.000 0.344 376 Y C 0.446 176.342 175.900 -0.006 0.000 0.995 376 Y CA -0.254 57.843 58.100 -0.006 0.000 1.201 376 Y CB 1.052 39.509 38.460 -0.005 0.000 1.151 376 Y HN 0.229 nan 8.280 nan 0.000 0.517 377 V N 4.241 124.202 119.914 0.078 0.000 2.276 377 V HA 0.241 4.367 4.120 0.011 0.000 0.268 377 V C -0.570 175.573 176.094 0.081 0.000 1.032 377 V CA -0.592 61.740 62.300 0.053 0.000 0.810 377 V CB 0.718 32.533 31.823 -0.014 0.000 1.060 377 V HN 0.895 nan 8.190 nan 0.000 0.446 378 D N 1.913 122.383 120.400 0.116 0.000 2.848 378 D HA 0.046 4.692 4.640 0.011 0.000 0.303 378 D C 0.383 176.744 176.300 0.101 0.000 1.665 378 D CA -0.427 53.654 54.000 0.135 0.000 0.807 378 D CB -0.460 40.457 40.800 0.196 0.000 1.288 378 D HN 0.252 nan 8.370 nan 0.000 0.441 379 N N 0.704 119.448 118.700 0.074 0.000 2.741 379 N HA -0.154 4.593 4.740 0.011 0.000 0.251 379 N C 1.274 176.806 175.510 0.036 0.000 1.112 379 N CA 1.817 54.895 53.050 0.047 0.000 0.750 379 N CB -1.487 37.024 38.487 0.039 0.000 1.119 379 N HN 0.874 nan 8.380 nan 0.000 0.561 380 G N -0.953 107.872 108.800 0.041 0.000 2.179 380 G HA2 -0.383 3.584 3.960 0.011 0.000 0.260 380 G HA3 -0.383 3.584 3.960 0.011 0.000 0.260 380 G C 0.912 175.817 174.900 0.008 0.000 0.977 380 G CA 0.649 45.759 45.100 0.017 0.000 0.641 380 G HN 0.458 nan 8.290 nan 0.000 0.533 381 L N 2.436 123.680 121.223 0.036 0.000 2.089 381 L HA -0.119 4.228 4.340 0.011 0.000 0.213 381 L C 2.585 179.458 176.870 0.005 0.000 1.079 381 L CA 3.101 57.969 54.840 0.048 0.000 0.758 381 L CB -0.562 41.559 42.059 0.103 0.000 0.891 381 L HN 0.664 nan 8.230 nan 0.000 0.433 382 N N 0.634 119.295 118.700 -0.066 0.000 2.453 382 N HA -0.210 4.536 4.740 0.011 0.000 0.183 382 N C 1.716 177.121 175.510 -0.175 0.000 1.041 382 N CA 1.794 54.732 53.050 -0.188 0.000 0.900 382 N CB -0.848 37.334 38.487 -0.509 0.000 0.961 382 N HN 0.746 nan 8.380 nan 0.000 0.443 383 I N -3.325 117.176 120.570 -0.114 0.000 3.059 383 I HA 0.119 4.296 4.170 0.011 0.000 0.270 383 I C 0.120 176.229 176.117 -0.013 0.000 1.238 383 I CA -0.022 61.234 61.300 -0.074 0.000 1.478 383 I CB -0.145 37.822 38.000 -0.056 0.000 1.097 383 I HN -0.152 nan 8.210 nan 0.000 0.455 384 M N 0.555 120.158 119.600 0.005 0.000 2.242 384 M HA 0.118 4.604 4.480 0.011 0.000 0.344 384 M C 0.665 177.017 176.300 0.086 0.000 1.140 384 M CA -0.158 55.174 55.300 0.052 0.000 1.160 384 M CB 0.548 33.175 32.600 0.045 0.000 1.491 384 M HN 0.158 nan 8.290 nan 0.000 0.459 385 F N 1.074 121.008 119.950 -0.027 0.000 2.163 385 F HA 0.242 4.774 4.527 0.009 0.000 0.297 385 F C 1.071 176.861 175.800 -0.017 0.000 1.094 385 F CA 1.637 59.623 58.000 -0.025 0.000 1.290 385 F CB 0.336 39.320 39.000 -0.027 0.000 1.017 385 F HN 0.609 nan 8.300 nan 0.000 0.483 386 G N -1.298 107.549 108.800 0.079 0.000 2.428 386 G HA2 0.341 4.308 3.960 0.011 0.000 0.305 386 G HA3 0.341 4.308 3.960 0.011 0.000 0.305 386 G C -2.929 171.918 174.900 -0.088 0.000 1.260 386 G CA -0.868 44.220 45.100 -0.020 0.000 0.853 386 G HN -0.149 nan 8.290 nan 0.000 0.480 387 P HA 0.200 nan 4.420 nan 0.000 0.266 387 P C -0.267 176.891 177.300 -0.237 0.000 1.195 387 P CA 0.003 62.685 63.100 -0.696 0.000 0.768 387 P CB 0.679 31.911 31.700 -0.781 0.000 0.838 388 D N 0.283 120.629 120.400 -0.090 0.000 2.340 388 D HA -0.013 4.634 4.640 0.011 0.000 0.217 388 D C -0.126 176.217 176.300 0.072 0.000 1.081 388 D CA -0.043 53.979 54.000 0.037 0.000 0.842 388 D CB -0.135 40.707 40.800 0.070 0.000 0.934 388 D HN 0.350 nan 8.370 nan 0.000 0.511 389 D N 0.000 120.462 120.400 0.104 0.000 6.856 389 D HA 0.000 4.647 4.640 0.011 0.000 0.175 389 D CA 0.000 54.064 54.000 0.107 0.000 0.868 389 D CB 0.000 40.909 40.800 0.181 0.000 0.688 389 D HN 0.000 nan 8.370 nan 0.000 0.683