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 1ohg_1_B DATA FIRST_RESID 104 DATA SEQUENCE SLGSDADSAG SLIQPMQIPG IIMPGLRRLT IRDLLAQGRT SSNALEYVRE DATA SEQUENCE EVFTNNADVV AEKALKPESD ITFSKQTANV KTIAHWVQAS RQVMDDAPML DATA SEQUENCE QSYINNRLMY GLALKEEGQL LNGDGTGDNL EGLNKVATAY DTSLNATGDT DATA SEQUENCE RADIIAHAIY QVTESEFSAS GIVLNPRDWH NIALLKDNEG RYIFGGPQAF DATA SEQUENCE TSNIMWGLPV VPTKAQAAGT FTVGGFDMAS QVWDRMDATV EVSREDRDNF DATA SEQUENCE VKNMLTILCE ERLALAHYRP TAIIKGTFSS G 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 104 S HA 0.000 nan 4.470 nan 0.000 0.327 104 S C 0.000 174.599 174.600 -0.002 0.000 1.055 104 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 104 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 105 L N 3.439 124.661 121.223 -0.002 0.000 2.288 105 L HA 0.732 5.072 4.340 0.000 0.000 0.283 105 L C 0.763 177.632 176.870 -0.002 0.000 1.072 105 L CA 0.661 55.500 54.840 -0.002 0.000 0.862 105 L CB 0.326 42.384 42.059 -0.002 0.000 1.245 105 L HN 1.073 nan 8.230 nan 0.000 0.432 106 G N 1.354 110.153 108.800 -0.002 0.000 2.642 106 G HA2 0.371 4.331 3.960 0.000 0.000 0.291 106 G HA3 0.371 4.331 3.960 0.000 0.000 0.291 106 G C 0.300 175.198 174.900 -0.003 0.000 1.345 106 G CA -0.315 44.783 45.100 -0.002 0.000 1.043 106 G HN 0.416 nan 8.290 nan 0.000 0.528 107 S N -0.014 115.684 115.700 -0.003 0.000 2.556 107 S HA 0.137 4.607 4.470 0.000 0.000 0.216 107 S C 0.464 175.062 174.600 -0.003 0.000 0.970 107 S CA -0.317 57.881 58.200 -0.003 0.000 0.912 107 S CB -0.161 63.037 63.200 -0.003 0.000 0.790 107 S HN 0.541 nan 8.310 nan 0.000 0.504 108 D N 1.513 121.912 120.400 -0.003 0.000 2.364 108 D HA 0.088 4.728 4.640 0.000 0.000 0.236 108 D C 1.360 177.658 176.300 -0.003 0.000 1.221 108 D CA 0.321 54.319 54.000 -0.003 0.000 0.891 108 D CB 0.611 41.409 40.800 -0.003 0.000 1.190 108 D HN 0.198 nan 8.370 nan 0.000 0.449 109 A N 1.391 124.209 122.820 -0.003 0.000 1.873 109 A HA -0.181 4.139 4.320 0.000 0.000 0.215 109 A C 1.434 179.017 177.584 -0.003 0.000 1.186 109 A CA 1.519 53.554 52.037 -0.003 0.000 0.616 109 A CB -0.392 18.606 19.000 -0.003 0.000 0.823 109 A HN 0.715 nan 8.150 nan 0.000 0.442 110 D N -0.656 119.742 120.400 -0.003 0.000 2.358 110 D HA 0.014 4.654 4.640 0.000 0.000 0.241 110 D C 1.028 177.327 176.300 -0.002 0.000 1.094 110 D CA 1.007 55.006 54.000 -0.002 0.000 0.907 110 D CB 0.174 40.973 40.800 -0.002 0.000 0.893 110 D HN 0.355 nan 8.370 nan 0.000 0.528 111 S N -0.460 115.239 115.700 -0.002 0.000 3.465 111 S HA 0.507 4.977 4.470 0.000 0.000 0.179 111 S C 1.136 175.735 174.600 -0.003 0.000 0.922 111 S CA 0.556 58.754 58.200 -0.002 0.000 1.168 111 S CB 0.279 63.478 63.200 -0.002 0.000 1.229 111 S HN 0.195 nan 8.310 nan 0.000 0.867 112 A N 0.227 123.046 122.820 -0.003 0.000 2.382 112 A HA 0.509 4.829 4.320 0.000 0.000 0.228 112 A C 1.877 179.459 177.584 -0.003 0.000 1.217 112 A CA 0.946 52.981 52.037 -0.003 0.000 0.923 112 A CB -0.927 18.071 19.000 -0.003 0.000 0.979 112 A HN 0.748 nan 8.150 nan 0.000 0.515 113 G N 1.021 109.820 108.800 -0.003 0.000 2.597 113 G HA2 -0.358 3.602 3.960 0.000 0.000 0.222 113 G HA3 -0.358 3.602 3.960 0.000 0.000 0.222 113 G C 1.700 176.598 174.900 -0.004 0.000 1.135 113 G CA 1.719 46.817 45.100 -0.004 0.000 0.759 113 G HN 0.515 nan 8.290 nan 0.000 0.595 114 S N 0.762 116.460 115.700 -0.004 0.000 2.387 114 S HA -0.110 4.360 4.470 0.000 0.000 0.230 114 S C 2.099 176.697 174.600 -0.004 0.000 1.035 114 S CA 1.230 59.428 58.200 -0.004 0.000 1.014 114 S CB -0.310 62.888 63.200 -0.003 0.000 0.836 114 S HN 0.365 nan 8.310 nan 0.000 0.466 115 L N 0.613 121.833 121.223 -0.004 0.000 2.642 115 L HA 0.110 4.450 4.340 0.000 0.000 0.236 115 L C 0.202 177.070 176.870 -0.004 0.000 1.169 115 L CA 0.588 55.426 54.840 -0.004 0.000 0.851 115 L CB -0.518 41.539 42.059 -0.003 0.000 0.968 115 L HN 0.253 nan 8.230 nan 0.000 0.453 116 I N -0.274 120.294 120.570 -0.004 0.000 2.389 116 I HA 0.192 4.362 4.170 0.000 0.000 0.288 116 I C -0.289 175.825 176.117 -0.005 0.000 0.999 116 I CA -0.652 60.645 61.300 -0.005 0.000 1.129 116 I CB 1.513 39.510 38.000 -0.005 0.000 1.288 116 I HN -0.078 nan 8.210 nan 0.000 0.444 117 Q N 6.592 126.389 119.800 -0.006 0.000 2.314 117 Q HA 0.389 4.729 4.340 0.000 0.000 0.257 117 Q C -2.148 173.847 176.000 -0.007 0.000 0.975 117 Q CA -1.752 54.047 55.803 -0.007 0.000 0.933 117 Q CB 0.783 29.517 28.738 -0.007 0.000 1.195 117 Q HN 0.340 nan 8.270 nan 0.000 0.426 118 P HA 0.065 nan 4.420 nan 0.000 0.266 118 P C -0.329 176.965 177.300 -0.010 0.000 1.195 118 P CA 0.021 63.115 63.100 -0.009 0.000 0.768 118 P CB 0.506 32.200 31.700 -0.010 0.000 0.838 119 M N 2.805 122.399 119.600 -0.010 0.000 2.185 119 M HA 0.089 4.569 4.480 0.000 0.000 0.357 119 M C -0.264 176.028 176.300 -0.013 0.000 1.260 119 M CA -0.386 54.907 55.300 -0.011 0.000 1.124 119 M CB 0.600 33.194 32.600 -0.010 0.000 1.600 119 M HN 0.258 nan 8.290 nan 0.000 0.467 120 Q N 5.134 124.925 119.800 -0.014 0.000 2.286 120 Q HA 0.394 4.734 4.340 0.000 0.000 0.257 120 Q C -0.790 175.199 176.000 -0.018 0.000 0.941 120 Q CA 0.147 55.940 55.803 -0.017 0.000 0.912 120 Q CB 1.023 29.750 28.738 -0.018 0.000 1.192 120 Q HN 0.727 nan 8.270 nan 0.000 0.410 121 I N 5.449 126.006 120.570 -0.021 0.000 2.297 121 I HA 0.195 4.365 4.170 0.000 0.000 0.291 121 I C -1.745 174.357 176.117 -0.026 0.000 1.033 121 I CA -1.883 59.404 61.300 -0.021 0.000 1.253 121 I CB 1.008 38.996 38.000 -0.021 0.000 1.396 121 I HN 0.278 nan 8.210 nan 0.000 0.476 122 P HA 0.245 nan 4.420 nan 0.000 0.267 122 P C 0.119 177.399 177.300 -0.033 0.000 1.201 122 P CA 0.332 63.416 63.100 -0.027 0.000 0.775 122 P CB 0.453 32.140 31.700 -0.020 0.000 0.854 123 G N 0.590 109.365 108.800 -0.042 0.000 2.690 123 G HA2 -0.082 3.878 3.960 0.000 0.000 0.686 123 G HA3 -0.082 3.878 3.960 0.000 0.000 0.686 123 G C -1.009 173.844 174.900 -0.079 0.000 1.277 123 G CA -0.840 44.229 45.100 -0.052 0.000 0.799 123 G HN 0.514 nan 8.290 nan 0.000 0.613 124 I N 1.469 121.974 120.570 -0.109 0.000 2.378 124 I HA 0.338 4.508 4.170 0.000 0.000 0.291 124 I C 0.321 176.383 176.117 -0.091 0.000 0.992 124 I CA -1.114 60.084 61.300 -0.169 0.000 1.154 124 I CB 1.641 39.406 38.000 -0.391 0.000 1.315 124 I HN 0.302 nan 8.210 nan 0.000 0.448 125 I N 6.632 127.164 120.570 -0.064 0.000 2.311 125 I HA 0.186 4.356 4.170 0.000 0.000 0.297 125 I C 0.312 176.438 176.117 0.015 0.000 1.131 125 I CA 0.183 61.470 61.300 -0.021 0.000 1.289 125 I CB 0.233 38.220 38.000 -0.021 0.000 1.446 125 I HN 0.621 nan 8.210 nan 0.000 0.524 126 M N 7.526 127.156 119.600 0.050 0.000 2.217 126 M HA 0.274 4.754 4.480 0.000 0.000 0.354 126 M C -1.769 174.546 176.300 0.025 0.000 1.225 126 M CA -1.146 54.207 55.300 0.089 0.000 1.137 126 M CB 0.868 33.531 32.600 0.105 0.000 1.576 126 M HN 0.299 nan 8.290 nan 0.000 0.461 127 P HA 0.174 nan 4.420 nan 0.000 0.275 127 P C -0.629 176.650 177.300 -0.034 0.000 1.270 127 P CA -0.402 62.697 63.100 -0.001 0.000 0.791 127 P CB 0.254 31.963 31.700 0.015 0.000 1.089 128 G N 0.414 109.199 108.800 -0.025 0.000 2.299 128 G HA2 0.253 4.213 3.960 0.000 0.000 0.256 128 G HA3 0.253 4.213 3.960 0.000 0.000 0.256 128 G C -0.715 174.149 174.900 -0.060 0.000 1.259 128 G CA -0.122 44.957 45.100 -0.036 0.000 0.943 128 G HN 0.315 nan 8.290 nan 0.000 0.479 129 L N 2.872 124.029 121.223 -0.110 0.000 2.260 129 L HA 0.337 4.677 4.340 0.000 0.000 0.289 129 L C 1.073 177.920 176.870 -0.038 0.000 1.057 129 L CA -0.541 54.178 54.840 -0.202 0.000 0.811 129 L CB 0.946 42.819 42.059 -0.310 0.000 1.184 129 L HN 0.618 nan 8.230 nan 0.000 0.429 130 R N 3.481 124.054 120.500 0.120 0.000 2.590 130 R HA 0.161 4.501 4.340 0.000 0.000 0.274 130 R C -0.005 176.374 176.300 0.131 0.000 1.061 130 R CA -0.242 55.941 56.100 0.139 0.000 1.081 130 R CB 0.430 30.835 30.300 0.174 0.000 0.984 130 R HN 0.579 nan 8.270 nan 0.000 0.448 131 R N 4.640 125.175 120.500 0.057 0.000 2.298 131 R HA 0.167 4.507 4.340 0.000 0.000 0.310 131 R C -0.429 175.887 176.300 0.027 0.000 1.068 131 R CA -0.339 55.783 56.100 0.036 0.000 0.957 131 R CB 0.487 30.790 30.300 0.004 0.000 1.003 131 R HN 0.548 nan 8.270 nan 0.000 0.454 132 L N 4.341 125.582 121.223 0.030 0.000 2.395 132 L HA 0.332 4.672 4.340 0.000 0.000 0.269 132 L C 0.441 177.290 176.870 -0.034 0.000 1.133 132 L CA 0.040 54.877 54.840 -0.006 0.000 0.812 132 L CB 1.469 43.526 42.059 -0.003 0.000 1.125 132 L HN 0.929 nan 8.230 nan 0.000 0.452 133 T N -1.462 113.057 114.554 -0.059 0.000 2.618 133 T HA 0.447 4.797 4.350 0.000 0.000 0.255 133 T C 1.105 175.741 174.700 -0.106 0.000 0.988 133 T CA -0.468 61.581 62.100 -0.084 0.000 1.221 133 T CB 0.995 69.804 68.868 -0.098 0.000 1.674 133 T HN 0.466 nan 8.240 nan 0.000 0.448 134 I N 0.122 120.602 120.570 -0.150 0.000 4.740 134 I HA -0.441 3.729 4.170 0.000 0.000 0.046 134 I C 2.374 178.404 176.117 -0.145 0.000 0.628 134 I CA 2.352 63.543 61.300 -0.181 0.000 0.634 134 I CB -0.877 37.039 38.000 -0.140 0.000 0.604 134 I HN 0.749 nan 8.210 nan 0.000 0.157 135 R N 1.025 121.462 120.500 -0.106 0.000 2.153 135 R HA -0.250 4.090 4.340 0.000 0.000 0.252 135 R C 1.506 177.749 176.300 -0.096 0.000 1.158 135 R CA 2.557 58.602 56.100 -0.092 0.000 0.975 135 R CB -0.339 29.915 30.300 -0.076 0.000 0.871 135 R HN 0.552 nan 8.270 nan 0.000 0.450 136 D N 0.234 120.578 120.400 -0.093 0.000 2.312 136 D HA -0.082 4.558 4.640 0.000 0.000 0.211 136 D C 1.771 178.018 176.300 -0.089 0.000 0.964 136 D CA 0.718 54.668 54.000 -0.084 0.000 0.877 136 D CB 0.127 40.884 40.800 -0.072 0.000 0.924 136 D HN 0.376 nan 8.370 nan 0.000 0.515 137 L N 0.059 121.213 121.223 -0.116 0.000 2.270 137 L HA 0.075 4.415 4.340 0.000 0.000 0.210 137 L C 1.201 178.047 176.870 -0.040 0.000 1.104 137 L CA 0.326 55.102 54.840 -0.107 0.000 0.804 137 L CB -0.133 41.767 42.059 -0.264 0.000 0.937 137 L HN -0.103 nan 8.230 nan 0.000 0.450 138 L N 0.101 121.285 121.223 -0.066 0.000 2.421 138 L HA 0.413 4.753 4.340 0.000 0.000 0.263 138 L C 0.596 177.391 176.870 -0.125 0.000 1.122 138 L CA -0.635 54.161 54.840 -0.073 0.000 0.804 138 L CB 0.689 42.690 42.059 -0.097 0.000 1.150 138 L HN -0.040 nan 8.230 nan 0.000 0.457 139 A N 1.805 124.520 122.820 -0.175 0.000 2.401 139 A HA 0.360 4.680 4.320 0.000 0.000 0.259 139 A C -0.369 177.033 177.584 -0.304 0.000 1.103 139 A CA -0.223 51.684 52.037 -0.217 0.000 0.789 139 A CB 0.227 19.082 19.000 -0.242 0.000 1.035 139 A HN 0.747 nan 8.150 nan 0.000 0.491 140 Q N 0.879 120.507 119.800 -0.287 0.000 2.316 140 Q HA 0.569 4.909 4.340 0.000 0.000 0.264 140 Q C 0.287 176.024 176.000 -0.439 0.000 0.987 140 Q CA -0.364 55.234 55.803 -0.342 0.000 0.852 140 Q CB 2.251 30.862 28.738 -0.211 0.000 1.287 140 Q HN 0.908 nan 8.270 nan 0.000 0.448 141 G N 1.382 109.777 108.800 -0.676 0.000 3.211 141 G HA2 0.763 4.723 3.960 0.000 0.000 0.262 141 G HA3 0.763 4.723 3.960 0.000 0.000 0.262 141 G C -1.351 173.374 174.900 -0.292 0.000 1.352 141 G CA -0.570 44.079 45.100 -0.753 0.000 1.004 141 G HN 0.465 nan 8.290 nan 0.000 0.559 142 R N -1.087 119.443 120.500 0.050 0.000 2.536 142 R HA 0.537 4.877 4.340 0.000 0.000 0.269 142 R C -1.479 175.053 176.300 0.387 0.000 1.113 142 R CA -0.386 55.844 56.100 0.216 0.000 0.948 142 R CB 2.039 32.394 30.300 0.092 0.000 1.237 142 R HN 0.769 nan 8.270 nan 0.000 0.441 143 T N -0.205 114.539 114.554 0.316 0.000 2.742 143 T HA 0.479 4.829 4.350 0.000 0.000 0.282 143 T C -0.412 174.349 174.700 0.102 0.000 1.025 143 T CA -0.179 62.038 62.100 0.194 0.000 1.020 143 T CB 1.391 70.324 68.868 0.109 0.000 1.317 143 T HN 0.589 nan 8.240 nan 0.000 0.538 144 S N 0.242 115.973 115.700 0.052 0.000 3.021 144 S HA 0.433 4.903 4.470 0.000 0.000 0.252 144 S C -0.022 174.585 174.600 0.011 0.000 0.996 144 S CA -0.508 57.712 58.200 0.033 0.000 1.084 144 S CB 0.077 63.295 63.200 0.030 0.000 1.021 144 S HN 0.623 nan 8.310 nan 0.000 0.566 145 S N 2.035 117.733 115.700 -0.002 0.000 2.715 145 S HA 0.541 5.011 4.470 0.000 0.000 0.307 145 S C 0.111 174.701 174.600 -0.016 0.000 1.119 145 S CA -0.486 57.701 58.200 -0.021 0.000 0.937 145 S CB 1.118 64.287 63.200 -0.052 0.000 1.150 145 S HN 0.364 nan 8.310 nan 0.000 0.521 146 N N 1.141 119.828 118.700 -0.022 0.000 2.251 146 N HA 0.415 5.155 4.740 0.000 0.000 0.217 146 N C -0.413 175.082 175.510 -0.025 0.000 1.124 146 N CA 0.214 53.256 53.050 -0.014 0.000 0.843 146 N CB 0.365 38.846 38.487 -0.010 0.000 1.024 146 N HN 0.793 nan 8.380 nan 0.000 0.501 147 A N -0.170 122.620 122.820 -0.050 0.000 2.571 147 A HA 0.499 4.819 4.320 0.000 0.000 0.296 147 A C -1.938 175.571 177.584 -0.125 0.000 1.005 147 A CA -0.831 51.164 52.037 -0.070 0.000 0.682 147 A CB 0.320 19.285 19.000 -0.058 0.000 1.292 147 A HN 0.110 nan 8.150 nan 0.000 0.420 148 L N 0.840 121.974 121.223 -0.148 0.000 2.346 148 L HA 0.706 5.046 4.340 0.000 0.000 0.274 148 L C -0.080 176.696 176.870 -0.156 0.000 1.007 148 L CA -0.497 54.215 54.840 -0.214 0.000 0.818 148 L CB 2.132 43.975 42.059 -0.360 0.000 1.284 148 L HN 0.862 nan 8.230 nan 0.000 0.424 149 E N 1.880 121.985 120.200 -0.159 0.000 2.224 149 E HA 0.487 4.837 4.350 0.000 0.000 0.265 149 E C -1.834 174.695 176.600 -0.117 0.000 0.878 149 E CA -0.555 55.728 56.400 -0.195 0.000 0.759 149 E CB 2.357 31.963 29.700 -0.156 0.000 1.164 149 E HN 0.415 nan 8.360 nan 0.000 0.414 150 Y N -0.230 119.987 120.300 -0.138 0.000 2.609 150 Y HA 0.737 5.287 4.550 0.000 0.000 0.342 150 Y C -1.056 174.781 175.900 -0.106 0.000 1.058 150 Y CA -1.353 56.650 58.100 -0.161 0.000 1.055 150 Y CB 0.727 39.017 38.460 -0.283 0.000 1.292 150 Y HN 0.126 nan 8.280 nan 0.000 0.476 151 V N 0.372 120.365 119.914 0.132 0.000 2.656 151 V HA 0.876 4.996 4.120 0.000 0.000 0.307 151 V C -0.678 175.520 176.094 0.172 0.000 1.051 151 V CA -1.082 61.279 62.300 0.102 0.000 0.893 151 V CB 1.433 33.283 31.823 0.045 0.000 0.999 151 V HN 1.131 nan 8.190 nan 0.000 0.426 152 R N 1.566 122.180 120.500 0.191 0.000 2.854 152 R HA 0.670 5.010 4.340 0.000 0.000 0.271 152 R C -0.559 175.844 176.300 0.172 0.000 0.994 152 R CA -0.715 55.494 56.100 0.182 0.000 0.945 152 R CB 2.400 32.798 30.300 0.164 0.000 1.194 152 R HN 0.844 nan 8.270 nan 0.000 0.476 153 E N 1.153 121.408 120.200 0.091 0.000 2.316 153 E HA -0.041 4.309 4.350 0.000 0.000 0.275 153 E C -0.387 176.148 176.600 -0.109 0.000 1.029 153 E CA -0.089 56.210 56.400 -0.169 0.000 0.871 153 E CB 1.236 30.814 29.700 -0.203 0.000 1.022 153 E HN 0.700 nan 8.360 nan 0.000 0.418 154 E N 3.139 123.237 120.200 -0.170 0.000 2.048 154 E HA 0.086 4.436 4.350 0.000 0.000 0.193 154 E C -0.515 176.048 176.600 -0.062 0.000 0.956 154 E CA 0.616 56.974 56.400 -0.071 0.000 0.846 154 E CB 0.480 30.152 29.700 -0.048 0.000 0.827 154 E HN 0.341 nan 8.360 nan 0.000 0.466 155 V N 2.206 122.068 119.914 -0.086 0.000 2.407 155 V HA 0.295 4.415 4.120 0.000 0.000 0.291 155 V C -0.860 175.254 176.094 0.034 0.000 1.018 155 V CA -0.651 61.638 62.300 -0.019 0.000 0.842 155 V CB 1.325 33.143 31.823 -0.008 0.000 0.996 155 V HN 0.260 nan 8.190 nan 0.000 0.426 156 F N 4.125 124.007 119.950 -0.114 0.000 2.334 156 F HA 0.388 4.915 4.527 0.000 0.000 0.367 156 F C 0.401 176.164 175.800 -0.062 0.000 1.115 156 F CA -0.601 57.339 58.000 -0.101 0.000 1.116 156 F CB 0.945 39.893 39.000 -0.086 0.000 1.230 156 F HN 0.508 nan 8.300 nan 0.000 0.484 157 T N 4.023 118.779 114.554 0.337 0.000 3.162 157 T HA 0.033 4.383 4.350 0.000 0.000 0.316 157 T C -0.079 174.626 174.700 0.009 0.000 1.182 157 T CA -0.468 61.673 62.100 0.069 0.000 1.015 157 T CB -0.396 68.513 68.868 0.070 0.000 1.089 157 T HN 0.513 nan 8.240 nan 0.000 0.646 158 N N 3.057 121.519 118.700 -0.396 0.000 2.439 158 N HA 0.102 4.842 4.740 0.000 0.000 0.243 158 N C 0.559 175.964 175.510 -0.174 0.000 1.088 158 N CA -0.328 52.467 53.050 -0.426 0.000 0.940 158 N CB 0.273 38.229 38.487 -0.886 0.000 1.180 158 N HN 0.195 nan 8.380 nan 0.000 0.505 159 N N 2.002 120.672 118.700 -0.049 0.000 2.230 159 N HA 0.109 4.849 4.740 0.000 0.000 0.202 159 N C -0.225 175.275 175.510 -0.018 0.000 1.119 159 N CA -0.113 52.918 53.050 -0.032 0.000 0.851 159 N CB 0.356 38.840 38.487 -0.004 0.000 0.990 159 N HN 0.615 nan 8.380 nan 0.000 0.497 160 A N 0.806 123.618 122.820 -0.013 0.000 2.587 160 A HA 0.159 4.479 4.320 0.000 0.000 0.233 160 A C 0.317 177.892 177.584 -0.015 0.000 1.049 160 A CA 0.685 52.722 52.037 -0.000 0.000 0.754 160 A CB 0.122 19.127 19.000 0.007 0.000 0.977 160 A HN 0.324 nan 8.150 nan 0.000 0.509 161 D N -1.274 119.122 120.400 -0.007 0.000 2.865 161 D HA 0.404 5.044 4.640 0.000 0.000 0.343 161 D C -0.877 175.420 176.300 -0.005 0.000 1.372 161 D CA 0.424 54.417 54.000 -0.010 0.000 0.862 161 D CB 0.971 41.764 40.800 -0.012 0.000 1.425 161 D HN 0.884 nan 8.370 nan 0.000 0.501 162 V N -0.602 119.309 119.914 -0.006 0.000 2.644 162 V HA 0.836 4.956 4.120 0.000 0.000 0.295 162 V C -0.196 175.897 176.094 -0.002 0.000 1.053 162 V CA -0.507 61.791 62.300 -0.003 0.000 0.987 162 V CB 1.236 33.056 31.823 -0.004 0.000 1.006 162 V HN 0.345 nan 8.190 nan 0.000 0.472 163 V N 2.873 122.787 119.914 0.000 0.000 2.656 163 V HA 0.806 4.926 4.120 0.000 0.000 0.307 163 V C 0.619 176.713 176.094 0.001 0.000 1.051 163 V CA -0.129 62.171 62.300 0.001 0.000 0.893 163 V CB 1.650 33.475 31.823 0.003 0.000 0.999 163 V HN 1.403 nan 8.190 nan 0.000 0.426 164 A N 2.800 125.620 122.820 0.001 0.000 2.346 164 A HA 0.463 4.783 4.320 0.000 0.000 0.252 164 A C 0.263 177.848 177.584 0.001 0.000 1.089 164 A CA -0.160 51.878 52.037 0.000 0.000 0.797 164 A CB 0.222 19.222 19.000 -0.000 0.000 1.047 164 A HN 0.908 nan 8.150 nan 0.000 0.494 165 E N -0.222 119.978 120.200 0.001 0.000 2.404 165 E HA 0.168 4.518 4.350 0.000 0.000 0.261 165 E C -0.075 176.526 176.600 0.002 0.000 1.074 165 E CA 0.194 56.595 56.400 0.002 0.000 0.917 165 E CB 0.145 29.846 29.700 0.001 0.000 0.965 165 E HN 0.590 nan 8.360 nan 0.000 0.433 166 K N -0.924 119.478 120.400 0.002 0.000 3.495 166 K HA -0.273 4.047 4.320 0.000 0.000 0.315 166 K C -0.414 176.187 176.600 0.002 0.000 1.301 166 K CA 0.714 57.002 56.287 0.002 0.000 0.985 166 K CB -1.521 30.980 32.500 0.002 0.000 1.244 166 K HN 0.494 nan 8.250 nan 0.000 0.433 167 A N 0.873 123.694 122.820 0.003 0.000 2.264 167 A HA 0.585 4.905 4.320 0.000 0.000 0.304 167 A C -0.178 177.408 177.584 0.004 0.000 1.100 167 A CA -0.657 51.382 52.037 0.003 0.000 0.839 167 A CB 0.724 19.726 19.000 0.002 0.000 1.121 167 A HN 0.222 nan 8.150 nan 0.000 0.496 168 L N 1.301 122.526 121.223 0.004 0.000 2.410 168 L HA 0.263 4.603 4.340 0.000 0.000 0.273 168 L C 0.350 177.224 176.870 0.006 0.000 1.144 168 L CA 0.212 55.055 54.840 0.005 0.000 0.863 168 L CB 0.024 42.086 42.059 0.005 0.000 1.140 168 L HN 0.649 nan 8.230 nan 0.000 0.463 169 K N 4.968 125.372 120.400 0.008 0.000 2.107 169 K HA 0.428 4.748 4.320 0.000 0.000 0.251 169 K C -2.223 174.384 176.600 0.011 0.000 1.012 169 K CA -1.592 54.701 56.287 0.010 0.000 0.920 169 K CB -0.240 32.267 32.500 0.012 0.000 1.033 169 K HN 0.491 nan 8.250 nan 0.000 0.478 170 P HA 0.114 nan 4.420 nan 0.000 0.275 170 P C -0.938 176.376 177.300 0.023 0.000 1.228 170 P CA -0.220 62.889 63.100 0.015 0.000 0.786 170 P CB 0.586 32.292 31.700 0.011 0.000 0.927 171 E N 1.400 121.615 120.200 0.025 0.000 2.156 171 E HA 0.379 4.729 4.350 0.000 0.000 0.279 171 E C -0.781 175.847 176.600 0.047 0.000 0.965 171 E CA -0.400 56.020 56.400 0.033 0.000 0.789 171 E CB 0.667 30.384 29.700 0.027 0.000 1.098 171 E HN 0.347 nan 8.360 nan 0.000 0.397 172 S N 3.012 118.754 115.700 0.070 0.000 2.704 172 S HA 0.483 4.953 4.470 0.000 0.000 0.305 172 S C -0.988 173.678 174.600 0.111 0.000 1.107 172 S CA -0.821 57.448 58.200 0.115 0.000 0.993 172 S CB 1.533 64.846 63.200 0.187 0.000 1.110 172 S HN 0.576 nan 8.310 nan 0.000 0.534 173 D N 0.251 120.739 120.400 0.147 0.000 2.655 173 D HA 0.523 5.163 4.640 0.000 0.000 0.229 173 D C -1.476 174.871 176.300 0.079 0.000 1.229 173 D CA -0.333 53.721 54.000 0.090 0.000 0.807 173 D CB 1.673 42.511 40.800 0.064 0.000 1.514 173 D HN 0.410 nan 8.370 nan 0.000 0.444 174 I N 0.617 121.172 120.570 -0.024 0.000 2.689 174 I HA 0.409 4.579 4.170 0.000 0.000 0.299 174 I C -0.212 175.790 176.117 -0.191 0.000 1.059 174 I CA -0.582 60.608 61.300 -0.183 0.000 1.055 174 I CB 2.491 40.306 38.000 -0.308 0.000 1.243 174 I HN 0.084 nan 8.210 nan 0.000 0.425 175 T N 4.181 118.504 114.554 -0.385 0.000 2.876 175 T HA 0.695 5.045 4.350 0.000 0.000 0.289 175 T C -0.923 173.450 174.700 -0.545 0.000 1.014 175 T CA -0.448 61.497 62.100 -0.259 0.000 0.986 175 T CB 1.307 70.111 68.868 -0.108 0.000 1.021 175 T HN 0.178 nan 8.240 nan 0.000 0.458 176 F N 1.131 121.077 119.950 -0.007 0.000 2.593 176 F HA 0.752 5.279 4.527 0.000 0.000 0.320 176 F C 0.495 176.289 175.800 -0.010 0.000 1.060 176 F CA -0.868 57.127 58.000 -0.008 0.000 0.940 176 F CB 2.180 41.169 39.000 -0.018 0.000 1.268 176 F HN 0.602 nan 8.300 nan 0.000 0.475 177 S N 0.556 116.358 115.700 0.171 0.000 2.564 177 S HA 0.583 5.053 4.470 0.000 0.000 0.274 177 S C -1.416 173.204 174.600 0.033 0.000 1.124 177 S CA -1.099 57.146 58.200 0.075 0.000 0.869 177 S CB 2.193 65.415 63.200 0.036 0.000 1.105 177 S HN 0.705 nan 8.310 nan 0.000 0.472 178 K N 1.126 121.510 120.400 -0.027 0.000 2.185 178 K HA 0.374 4.694 4.320 0.000 0.000 0.269 178 K C -1.019 175.468 176.600 -0.188 0.000 0.987 178 K CA -0.463 55.762 56.287 -0.103 0.000 0.865 178 K CB 0.766 33.211 32.500 -0.093 0.000 1.090 178 K HN 0.597 nan 8.250 nan 0.000 0.450 179 Q N 2.111 121.675 119.800 -0.393 0.000 2.312 179 Q HA 0.310 4.650 4.340 0.000 0.000 0.263 179 Q C -0.964 174.672 176.000 -0.608 0.000 0.995 179 Q CA -0.496 54.990 55.803 -0.527 0.000 0.853 179 Q CB 2.275 30.562 28.738 -0.752 0.000 1.300 179 Q HN 0.627 nan 8.270 nan 0.000 0.448 180 T N 1.118 115.477 114.554 -0.325 0.000 2.797 180 T HA 0.704 5.054 4.350 0.000 0.000 0.279 180 T C -0.662 173.967 174.700 -0.117 0.000 0.991 180 T CA -0.600 61.368 62.100 -0.219 0.000 0.979 180 T CB 1.279 70.069 68.868 -0.129 0.000 0.943 180 T HN 0.539 nan 8.240 nan 0.000 0.444 181 A N 4.181 126.963 122.820 -0.064 0.000 2.293 181 A HA 0.590 4.910 4.320 0.000 0.000 0.312 181 A C 0.107 177.695 177.584 0.007 0.000 1.309 181 A CA -0.944 51.115 52.037 0.038 0.000 0.839 181 A CB 0.348 19.438 19.000 0.149 0.000 1.155 181 A HN 0.752 nan 8.150 nan 0.000 0.501 182 N N 0.799 119.508 118.700 0.016 0.000 2.503 182 N HA 0.294 5.034 4.740 0.000 0.000 0.267 182 N C -0.462 175.063 175.510 0.026 0.000 1.214 182 N CA -0.115 52.940 53.050 0.009 0.000 0.959 182 N CB 1.601 40.094 38.487 0.010 0.000 1.142 182 N HN 0.295 nan 8.380 nan 0.000 0.455 183 V N 2.651 122.576 119.914 0.019 0.000 2.304 183 V HA 0.160 4.280 4.120 0.000 0.000 0.269 183 V C 0.526 176.637 176.094 0.030 0.000 1.036 183 V CA -0.629 61.690 62.300 0.032 0.000 0.840 183 V CB 0.316 32.156 31.823 0.028 0.000 1.036 183 V HN 0.403 nan 8.190 nan 0.000 0.466 184 K N 2.442 122.863 120.400 0.034 0.000 2.098 184 K HA 0.589 4.909 4.320 0.000 0.000 0.244 184 K C 0.060 176.676 176.600 0.027 0.000 1.014 184 K CA -0.389 55.915 56.287 0.028 0.000 0.917 184 K CB 1.279 33.795 32.500 0.027 0.000 1.072 184 K HN 0.536 nan 8.250 nan 0.000 0.477 185 T N 1.365 115.934 114.554 0.024 0.000 2.812 185 T HA 0.558 4.908 4.350 0.000 0.000 0.282 185 T C 0.109 174.821 174.700 0.020 0.000 0.990 185 T CA -0.575 61.540 62.100 0.025 0.000 0.960 185 T CB 0.719 69.605 68.868 0.030 0.000 0.948 185 T HN 0.293 nan 8.240 nan 0.000 0.438 186 I N 2.637 123.214 120.570 0.012 0.000 2.433 186 I HA 0.820 4.990 4.170 0.000 0.000 0.292 186 I C 0.036 176.155 176.117 0.003 0.000 1.001 186 I CA -0.664 60.631 61.300 -0.009 0.000 1.119 186 I CB 1.628 39.604 38.000 -0.040 0.000 1.289 186 I HN 0.809 nan 8.210 nan 0.000 0.438 187 A N 4.799 127.626 122.820 0.011 0.000 2.544 187 A HA 0.794 5.114 4.320 0.000 0.000 0.291 187 A C -1.579 176.105 177.584 0.167 0.000 1.055 187 A CA -0.584 51.506 52.037 0.090 0.000 0.651 187 A CB 1.601 20.685 19.000 0.141 0.000 1.296 187 A HN 0.973 nan 8.150 nan 0.000 0.431 188 H N -1.547 117.564 119.070 0.069 0.000 3.037 188 H HA 0.749 5.305 4.556 0.000 0.000 0.336 188 H C -1.324 174.065 175.328 0.102 0.000 1.323 188 H CA -1.003 55.052 56.048 0.013 0.000 1.159 188 H CB 1.092 30.802 29.762 -0.086 0.000 1.882 188 H HN 1.281 nan 8.280 nan 0.000 0.535 189 W N 0.857 122.138 121.300 -0.032 0.000 3.032 189 W HA 0.728 5.388 4.660 0.000 0.000 0.341 189 W C -2.088 174.358 176.519 -0.122 0.000 1.202 189 W CA -1.287 55.996 57.345 -0.105 0.000 1.132 189 W CB 0.881 30.324 29.460 -0.028 0.000 1.465 189 W HN 0.485 nan 8.180 nan 0.000 0.576 190 V N 1.062 121.097 119.914 0.202 0.000 2.925 190 V HA 0.336 4.456 4.120 0.000 0.000 0.311 190 V C -0.688 175.583 176.094 0.295 0.000 1.104 190 V CA -0.841 61.509 62.300 0.083 0.000 0.954 190 V CB 1.869 33.674 31.823 -0.029 0.000 1.022 190 V HN 0.608 nan 8.190 nan 0.000 0.427 191 Q N 1.568 121.522 119.800 0.257 0.000 2.316 191 Q HA 0.809 5.149 4.340 0.000 0.000 0.264 191 Q C -0.682 175.394 176.000 0.126 0.000 0.987 191 Q CA -0.461 55.487 55.803 0.241 0.000 0.852 191 Q CB 2.240 31.168 28.738 0.317 0.000 1.287 191 Q HN 0.999 nan 8.270 nan 0.000 0.448 192 A N 1.810 124.690 122.820 0.099 0.000 2.435 192 A HA 0.570 4.890 4.320 0.000 0.000 0.304 192 A C -0.698 176.922 177.584 0.060 0.000 1.064 192 A CA -0.624 51.454 52.037 0.069 0.000 0.727 192 A CB 1.949 20.985 19.000 0.061 0.000 1.284 192 A HN 0.596 nan 8.150 nan 0.000 0.415 193 S N 0.695 116.423 115.700 0.047 0.000 2.533 193 S HA 0.074 4.544 4.470 0.000 0.000 0.282 193 S C 1.453 176.075 174.600 0.038 0.000 1.304 193 S CA -0.179 58.045 58.200 0.039 0.000 1.063 193 S CB 0.282 63.500 63.200 0.030 0.000 0.881 193 S HN 0.760 nan 8.310 nan 0.000 0.493 194 R N 2.932 123.455 120.500 0.039 0.000 2.103 194 R HA -0.188 4.152 4.340 0.000 0.000 0.242 194 R C 1.877 178.195 176.300 0.030 0.000 1.142 194 R CA 2.366 58.489 56.100 0.039 0.000 0.960 194 R CB -0.413 29.912 30.300 0.043 0.000 0.858 194 R HN 0.799 nan 8.270 nan 0.000 0.439 195 Q N -0.347 119.467 119.800 0.023 0.000 1.967 195 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 195 Q C 2.221 178.232 176.000 0.017 0.000 0.985 195 Q CA 1.971 57.784 55.803 0.017 0.000 0.839 195 Q CB -0.390 28.355 28.738 0.012 0.000 0.906 195 Q HN 0.098 nan 8.270 nan 0.000 0.423 196 V N 0.654 120.579 119.914 0.018 0.000 2.252 196 V HA -0.381 3.739 4.120 0.000 0.000 0.255 196 V C 2.226 178.332 176.094 0.019 0.000 1.071 196 V CA 1.982 64.292 62.300 0.017 0.000 1.050 196 V CB -0.628 31.208 31.823 0.021 0.000 0.654 196 V HN 0.475 nan 8.190 nan 0.000 0.448 197 M N -0.705 118.910 119.600 0.026 0.000 2.149 197 M HA -0.169 4.311 4.480 0.000 0.000 0.261 197 M C 1.945 178.258 176.300 0.023 0.000 1.064 197 M CA 1.711 57.028 55.300 0.028 0.000 1.102 197 M CB -1.333 31.288 32.600 0.035 0.000 1.369 197 M HN 0.422 nan 8.290 nan 0.000 0.408 198 D N 0.285 120.698 120.400 0.020 0.000 2.162 198 D HA -0.096 4.544 4.640 0.000 0.000 0.203 198 D C 1.487 177.793 176.300 0.011 0.000 0.967 198 D CA 0.962 54.972 54.000 0.017 0.000 0.840 198 D CB -0.151 40.659 40.800 0.017 0.000 0.972 198 D HN 0.318 nan 8.370 nan 0.000 0.482 199 D N 0.340 120.746 120.400 0.009 0.000 2.234 199 D HA 0.019 4.659 4.640 0.000 0.000 0.205 199 D C 0.536 176.836 176.300 -0.000 0.000 0.962 199 D CA 0.515 54.517 54.000 0.004 0.000 0.855 199 D CB 0.279 41.080 40.800 0.002 0.000 0.951 199 D HN 0.038 nan 8.370 nan 0.000 0.500 200 A N 0.927 123.748 122.820 0.001 0.000 2.709 200 A HA 0.451 4.771 4.320 0.000 0.000 0.332 200 A C -1.854 175.732 177.584 0.003 0.000 1.241 200 A CA -1.224 50.810 52.037 -0.005 0.000 0.782 200 A CB 1.211 20.204 19.000 -0.012 0.000 1.109 200 A HN -0.175 nan 8.150 nan 0.000 0.472 201 P HA -0.264 nan 4.420 nan 0.000 0.214 201 P C 2.005 179.315 177.300 0.017 0.000 1.172 201 P CA 2.094 65.200 63.100 0.011 0.000 0.925 201 P CB -0.139 31.565 31.700 0.007 0.000 0.793 202 M N -1.093 118.514 119.600 0.011 0.000 2.435 202 M HA -0.074 4.406 4.480 0.000 0.000 0.262 202 M C 1.744 178.071 176.300 0.045 0.000 1.065 202 M CA 1.731 57.045 55.300 0.023 0.000 1.076 202 M CB -2.255 30.347 32.600 0.004 0.000 1.403 202 M HN -0.073 nan 8.290 nan 0.000 0.454 203 L N 1.330 122.572 121.223 0.030 0.000 2.081 203 L HA -0.219 4.121 4.340 0.000 0.000 0.212 203 L C 2.635 179.572 176.870 0.112 0.000 1.080 203 L CA 2.353 57.228 54.840 0.059 0.000 0.754 203 L CB -0.918 41.162 42.059 0.035 0.000 0.893 203 L HN 0.627 nan 8.230 nan 0.000 0.433 204 Q N -0.640 119.207 119.800 0.077 0.000 1.967 204 Q HA -0.233 4.107 4.340 0.000 0.000 0.202 204 Q C 2.318 178.368 176.000 0.083 0.000 0.985 204 Q CA 2.665 58.511 55.803 0.072 0.000 0.839 204 Q CB -0.309 28.459 28.738 0.049 0.000 0.906 204 Q HN 0.718 nan 8.270 nan 0.000 0.423 205 S N -0.684 115.062 115.700 0.078 0.000 2.420 205 S HA -0.257 4.213 4.470 0.000 0.000 0.237 205 S C 1.832 176.492 174.600 0.100 0.000 1.023 205 S CA 1.316 59.559 58.200 0.072 0.000 0.991 205 S CB -0.775 62.462 63.200 0.062 0.000 0.792 205 S HN 0.613 nan 8.310 nan 0.000 0.488 206 Y N 2.219 122.521 120.300 0.004 0.000 2.153 206 Y HA 0.104 4.654 4.550 0.000 0.000 0.289 206 Y C 2.034 177.938 175.900 0.008 0.000 1.127 206 Y CA 1.197 59.297 58.100 0.002 0.000 1.131 206 Y CB -0.451 38.008 38.460 -0.002 0.000 0.995 206 Y HN 0.229 nan 8.280 nan 0.000 0.505 207 I N 0.412 121.034 120.570 0.086 0.000 2.264 207 I HA -0.375 3.795 4.170 0.000 0.000 0.248 207 I C 1.780 177.866 176.117 -0.052 0.000 1.111 207 I CA 1.534 62.831 61.300 -0.004 0.000 1.382 207 I CB -0.565 37.467 38.000 0.053 0.000 1.060 207 I HN 0.303 nan 8.210 nan 0.000 0.418 208 N N 1.276 119.965 118.700 -0.019 0.000 2.022 208 N HA -0.166 4.574 4.740 0.000 0.000 0.194 208 N C 1.508 176.999 175.510 -0.031 0.000 1.057 208 N CA 1.398 54.442 53.050 -0.011 0.000 0.849 208 N CB -0.510 37.983 38.487 0.010 0.000 1.044 208 N HN 0.229 nan 8.380 nan 0.000 0.424 209 N N 0.604 119.268 118.700 -0.060 0.000 2.417 209 N HA -0.134 4.606 4.740 0.000 0.000 0.187 209 N C 1.267 176.721 175.510 -0.094 0.000 1.027 209 N CA 0.681 53.687 53.050 -0.075 0.000 0.891 209 N CB 0.007 38.432 38.487 -0.104 0.000 0.956 209 N HN 0.257 nan 8.380 nan 0.000 0.442 210 R N 0.340 120.746 120.500 -0.156 0.000 2.090 210 R HA 0.202 4.542 4.340 0.000 0.000 0.219 210 R C 2.350 178.684 176.300 0.057 0.000 1.100 210 R CA 0.155 56.193 56.100 -0.102 0.000 0.991 210 R CB -0.754 29.395 30.300 -0.251 0.000 0.893 210 R HN 0.260 nan 8.270 nan 0.000 0.443 211 L N 0.408 121.648 121.223 0.028 0.000 2.083 211 L HA -0.136 4.204 4.340 0.000 0.000 0.209 211 L C 2.537 179.551 176.870 0.239 0.000 1.083 211 L CA 0.980 55.901 54.840 0.134 0.000 0.752 211 L CB -0.448 41.589 42.059 -0.037 0.000 0.899 211 L HN 0.083 nan 8.230 nan 0.000 0.433 212 M N -0.804 118.873 119.600 0.127 0.000 2.073 212 M HA -0.282 4.198 4.480 0.000 0.000 0.258 212 M C 2.444 178.809 176.300 0.109 0.000 1.070 212 M CA 2.044 57.407 55.300 0.104 0.000 1.103 212 M CB -1.128 31.514 32.600 0.071 0.000 1.321 212 M HN 0.213 nan 8.290 nan 0.000 0.405 213 Y N 0.809 121.104 120.300 -0.008 0.000 2.114 213 Y HA -0.124 4.426 4.550 0.000 0.000 0.284 213 Y C 2.321 178.209 175.900 -0.020 0.000 1.143 213 Y CA 2.021 60.106 58.100 -0.024 0.000 1.135 213 Y CB -1.078 37.356 38.460 -0.043 0.000 0.980 213 Y HN 0.264 nan 8.280 nan 0.000 0.499 214 G N 0.803 109.589 108.800 -0.024 0.000 2.505 214 G HA2 -0.344 3.616 3.960 0.000 0.000 0.220 214 G HA3 -0.344 3.616 3.960 0.000 0.000 0.220 214 G C 1.655 176.400 174.900 -0.258 0.000 1.145 214 G CA 1.297 46.314 45.100 -0.139 0.000 0.761 214 G HN 0.481 nan 8.290 nan 0.000 0.571 215 L N 1.360 122.464 121.223 -0.200 0.000 1.955 215 L HA 0.055 4.395 4.340 0.000 0.000 0.213 215 L C 3.175 179.923 176.870 -0.204 0.000 1.072 215 L CA 2.563 57.249 54.840 -0.256 0.000 0.755 215 L CB -0.877 41.119 42.059 -0.105 0.000 0.888 215 L HN 0.247 nan 8.230 nan 0.000 0.432 216 A N -0.916 121.809 122.820 -0.159 0.000 2.032 216 A HA -0.237 4.083 4.320 0.000 0.000 0.221 216 A C 2.362 179.812 177.584 -0.223 0.000 1.165 216 A CA 2.142 54.088 52.037 -0.152 0.000 0.645 216 A CB -1.014 17.928 19.000 -0.096 0.000 0.807 216 A HN 0.587 nan 8.150 nan 0.000 0.453 217 L N -1.123 119.884 121.223 -0.359 0.000 2.044 217 L HA -0.104 4.236 4.340 0.000 0.000 0.205 217 L C 2.370 179.101 176.870 -0.232 0.000 1.075 217 L CA 1.383 55.995 54.840 -0.380 0.000 0.747 217 L CB -0.221 41.483 42.059 -0.591 0.000 0.903 217 L HN 0.215 nan 8.230 nan 0.000 0.435 218 K N -0.161 120.108 120.400 -0.218 0.000 2.211 218 K HA -0.211 4.109 4.320 0.000 0.000 0.203 218 K C 1.799 178.325 176.600 -0.123 0.000 1.050 218 K CA 1.009 57.200 56.287 -0.159 0.000 0.945 218 K CB -0.009 32.388 32.500 -0.173 0.000 0.732 218 K HN 0.480 nan 8.250 nan 0.000 0.451 219 E N 1.511 121.633 120.200 -0.129 0.000 2.031 219 E HA -0.211 4.139 4.350 0.000 0.000 0.193 219 E C 1.685 178.239 176.600 -0.077 0.000 0.994 219 E CA 1.132 57.478 56.400 -0.090 0.000 0.800 219 E CB 0.130 29.778 29.700 -0.087 0.000 0.752 219 E HN 0.236 nan 8.360 nan 0.000 0.447 220 E N -0.281 119.864 120.200 -0.093 0.000 2.065 220 E HA -0.222 4.128 4.350 0.000 0.000 0.201 220 E C 2.054 178.617 176.600 -0.062 0.000 1.016 220 E CA 1.160 57.513 56.400 -0.079 0.000 0.818 220 E CB -0.480 29.166 29.700 -0.091 0.000 0.749 220 E HN 0.479 nan 8.360 nan 0.000 0.453 221 G N 1.221 109.979 108.800 -0.070 0.000 2.556 221 G HA2 -0.340 3.620 3.960 0.000 0.000 0.220 221 G HA3 -0.340 3.620 3.960 0.000 0.000 0.220 221 G C 1.492 176.373 174.900 -0.030 0.000 1.156 221 G CA 1.099 46.167 45.100 -0.052 0.000 0.766 221 G HN 0.191 nan 8.290 nan 0.000 0.583 222 Q N 0.153 119.936 119.800 -0.028 0.000 1.965 222 Q HA 0.055 4.395 4.340 0.000 0.000 0.200 222 Q C 2.956 178.966 176.000 0.017 0.000 0.981 222 Q CA 0.835 56.636 55.803 -0.003 0.000 0.834 222 Q CB -0.901 27.835 28.738 -0.003 0.000 0.900 222 Q HN 0.533 nan 8.270 nan 0.000 0.426 223 L N 0.449 121.677 121.223 0.008 0.000 2.082 223 L HA -0.277 4.063 4.340 0.000 0.000 0.223 223 L C 2.490 179.386 176.870 0.044 0.000 1.086 223 L CA 1.350 56.205 54.840 0.025 0.000 0.793 223 L CB -0.716 41.335 42.059 -0.014 0.000 0.896 223 L HN 0.234 nan 8.230 nan 0.000 0.441 224 L N -0.439 120.791 121.223 0.010 0.000 2.117 224 L HA -0.001 4.339 4.340 0.000 0.000 0.200 224 L C 1.049 177.931 176.870 0.019 0.000 1.110 224 L CA 1.366 56.213 54.840 0.012 0.000 0.774 224 L CB -0.234 41.815 42.059 -0.018 0.000 0.934 224 L HN 0.369 nan 8.230 nan 0.000 0.456 225 N N 1.111 119.815 118.700 0.006 0.000 2.758 225 N HA 0.092 4.832 4.740 0.000 0.000 0.293 225 N C 0.178 175.693 175.510 0.008 0.000 1.273 225 N CA 0.052 53.105 53.050 0.005 0.000 1.022 225 N CB 0.258 38.744 38.487 -0.002 0.000 1.334 225 N HN 0.242 nan 8.380 nan 0.000 0.519 226 G N 0.886 109.700 108.800 0.023 0.000 2.563 226 G HA2 -0.109 3.851 3.960 0.000 0.000 0.295 226 G HA3 -0.109 3.851 3.960 0.000 0.000 0.295 226 G C 1.151 176.066 174.900 0.024 0.000 0.874 226 G CA -0.268 44.850 45.100 0.030 0.000 1.642 226 G HN 0.202 nan 8.290 nan 0.000 0.483 227 D N 3.222 123.631 120.400 0.014 0.000 2.600 227 D HA -0.290 4.350 4.640 0.000 0.000 0.194 227 D C 2.140 178.449 176.300 0.015 0.000 1.040 227 D CA 2.932 56.938 54.000 0.011 0.000 0.871 227 D CB -0.294 40.511 40.800 0.008 0.000 0.973 227 D HN 0.926 nan 8.370 nan 0.000 0.470 228 G N -1.899 106.915 108.800 0.023 0.000 2.238 228 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 228 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 228 G C 0.475 175.389 174.900 0.022 0.000 0.996 228 G CA 0.655 45.772 45.100 0.027 0.000 0.632 228 G HN 0.545 nan 8.290 nan 0.000 0.503 229 T N 2.004 116.568 114.554 0.016 0.000 2.829 229 T HA 0.442 4.792 4.350 0.000 0.000 0.293 229 T C 1.833 176.542 174.700 0.014 0.000 0.970 229 T CA 1.422 63.530 62.100 0.013 0.000 1.168 229 T CB 0.566 69.440 68.868 0.010 0.000 0.911 229 T HN 1.808 nan 8.240 nan 0.000 0.535 230 G N 4.700 113.508 108.800 0.014 0.000 2.723 230 G HA2 -0.391 3.569 3.960 0.000 0.000 0.356 230 G HA3 -0.391 3.569 3.960 0.000 0.000 0.356 230 G C 1.012 175.921 174.900 0.016 0.000 1.164 230 G CA 0.917 46.025 45.100 0.014 0.000 0.939 230 G HN 0.729 nan 8.290 nan 0.000 0.570 231 D N 1.761 122.171 120.400 0.016 0.000 2.289 231 D HA 0.024 4.664 4.640 0.000 0.000 0.207 231 D C 1.257 177.569 176.300 0.020 0.000 0.966 231 D CA 0.101 54.111 54.000 0.018 0.000 0.868 231 D CB -0.198 40.612 40.800 0.017 0.000 0.943 231 D HN 0.323 nan 8.370 nan 0.000 0.514 232 N N 1.095 119.806 118.700 0.018 0.000 2.273 232 N HA 0.006 4.746 4.740 0.000 0.000 0.227 232 N C 0.509 176.038 175.510 0.032 0.000 1.292 232 N CA 0.223 53.284 53.050 0.020 0.000 0.875 232 N CB 1.006 39.502 38.487 0.016 0.000 1.105 232 N HN 0.093 nan 8.380 nan 0.000 0.434 233 L N 0.426 121.671 121.223 0.037 0.000 2.468 233 L HA 0.206 4.546 4.340 0.000 0.000 0.254 233 L C 0.878 177.795 176.870 0.078 0.000 1.171 233 L CA -0.351 54.525 54.840 0.060 0.000 0.809 233 L CB 0.565 42.658 42.059 0.057 0.000 1.155 233 L HN 0.513 nan 8.230 nan 0.000 0.473 234 E N 0.089 120.366 120.200 0.127 0.000 2.113 234 E HA 0.397 4.747 4.350 0.000 0.000 0.273 234 E C -0.488 176.252 176.600 0.234 0.000 0.924 234 E CA -0.479 56.004 56.400 0.138 0.000 0.764 234 E CB 1.367 31.158 29.700 0.151 0.000 1.104 234 E HN 0.656 nan 8.360 nan 0.000 0.406 235 G N 3.468 112.345 108.800 0.128 0.000 2.437 235 G HA2 0.218 4.178 3.960 0.000 0.000 0.319 235 G HA3 0.218 4.178 3.960 0.000 0.000 0.319 235 G C 0.997 175.911 174.900 0.024 0.000 1.158 235 G CA -0.595 44.594 45.100 0.149 0.000 0.899 235 G HN 0.679 nan 8.290 nan 0.000 0.502 236 L N 0.506 121.796 121.223 0.112 0.000 2.064 236 L HA -0.325 4.015 4.340 0.000 0.000 0.234 236 L C 2.585 179.435 176.870 -0.033 0.000 1.103 236 L CA 1.787 56.661 54.840 0.056 0.000 0.824 236 L CB -0.431 41.742 42.059 0.192 0.000 0.919 236 L HN 0.495 nan 8.230 nan 0.000 0.447 237 N N -0.219 118.483 118.700 0.004 0.000 2.417 237 N HA -0.207 4.533 4.740 0.000 0.000 0.187 237 N C 1.737 177.217 175.510 -0.049 0.000 1.027 237 N CA 1.405 54.443 53.050 -0.020 0.000 0.891 237 N CB -0.145 38.337 38.487 -0.009 0.000 0.956 237 N HN 0.373 nan 8.380 nan 0.000 0.442 238 K N 0.567 120.927 120.400 -0.066 0.000 2.141 238 K HA 0.116 4.436 4.320 0.000 0.000 0.202 238 K C 1.783 178.323 176.600 -0.101 0.000 1.045 238 K CA 0.451 56.699 56.287 -0.066 0.000 0.971 238 K CB -0.245 32.229 32.500 -0.045 0.000 0.795 238 K HN -0.188 nan 8.250 nan 0.000 0.459 239 V N 2.105 121.905 119.914 -0.190 0.000 2.407 239 V HA -0.072 4.048 4.120 0.000 0.000 0.248 239 V C 1.309 177.315 176.094 -0.147 0.000 1.055 239 V CA 1.120 63.285 62.300 -0.226 0.000 1.049 239 V CB -1.149 30.355 31.823 -0.533 0.000 0.662 239 V HN 0.462 nan 8.190 nan 0.000 0.455 240 A N 0.522 123.260 122.820 -0.136 0.000 2.583 240 A HA 0.187 4.507 4.320 0.000 0.000 0.231 240 A C 0.686 178.230 177.584 -0.067 0.000 1.065 240 A CA 0.603 52.584 52.037 -0.093 0.000 0.760 240 A CB -0.278 18.677 19.000 -0.075 0.000 1.001 240 A HN 0.447 nan 8.150 nan 0.000 0.509 241 T N 1.720 116.240 114.554 -0.056 0.000 2.856 241 T HA 0.531 4.881 4.350 0.000 0.000 0.292 241 T C 0.635 175.318 174.700 -0.029 0.000 0.980 241 T CA 0.290 62.367 62.100 -0.040 0.000 1.091 241 T CB 1.225 70.071 68.868 -0.036 0.000 0.936 241 T HN 1.147 nan 8.240 nan 0.000 0.503 242 A N 2.565 125.371 122.820 -0.022 0.000 2.466 242 A HA 0.324 4.644 4.320 0.000 0.000 0.238 242 A C -0.170 177.435 177.584 0.035 0.000 1.074 242 A CA -0.360 51.675 52.037 -0.003 0.000 0.774 242 A CB -0.237 18.760 19.000 -0.006 0.000 1.015 242 A HN 0.817 nan 8.150 nan 0.000 0.498 243 Y N 1.201 121.457 120.300 -0.072 0.000 2.411 243 Y HA 0.180 4.730 4.550 0.000 0.000 0.333 243 Y C 0.431 176.331 175.900 0.000 0.000 1.186 243 Y CA -0.140 57.947 58.100 -0.022 0.000 1.381 243 Y CB 0.618 39.077 38.460 -0.003 0.000 1.273 243 Y HN 0.681 nan 8.280 nan 0.000 0.546 244 D N 4.221 124.202 120.400 -0.698 0.000 2.393 244 D HA 0.054 4.694 4.640 0.000 0.000 0.232 244 D C 0.592 176.480 176.300 -0.687 0.000 1.192 244 D CA 0.158 53.834 54.000 -0.541 0.000 0.882 244 D CB 0.949 41.529 40.800 -0.368 0.000 1.038 244 D HN 0.824 nan 8.370 nan 0.000 0.499 245 T N 1.219 115.580 114.554 -0.322 0.000 2.918 245 T HA -0.195 4.155 4.350 0.000 0.000 0.271 245 T C 1.879 176.496 174.700 -0.139 0.000 1.104 245 T CA 1.550 63.569 62.100 -0.135 0.000 1.114 245 T CB -0.049 68.811 68.868 -0.014 0.000 0.855 245 T HN 0.498 nan 8.240 nan 0.000 0.518 246 S N 1.181 116.774 115.700 -0.177 0.000 2.515 246 S HA 0.096 4.566 4.470 0.000 0.000 0.231 246 S C 1.864 176.359 174.600 -0.175 0.000 0.987 246 S CA 0.328 58.446 58.200 -0.136 0.000 0.936 246 S CB -0.617 62.516 63.200 -0.111 0.000 0.766 246 S HN 0.507 nan 8.310 nan 0.000 0.528 247 L N 0.831 121.893 121.223 -0.269 0.000 2.341 247 L HA 0.129 4.469 4.340 0.000 0.000 0.214 247 L C 0.295 176.849 176.870 -0.526 0.000 1.115 247 L CA -0.021 54.584 54.840 -0.392 0.000 0.820 247 L CB -0.720 41.088 42.059 -0.419 0.000 0.944 247 L HN 0.246 nan 8.230 nan 0.000 0.452 248 N N 1.580 120.139 118.700 -0.235 0.000 2.458 248 N HA 0.247 4.987 4.740 0.000 0.000 0.258 248 N C -0.122 175.363 175.510 -0.041 0.000 1.219 248 N CA 0.311 53.329 53.050 -0.054 0.000 0.902 248 N CB 1.062 39.602 38.487 0.089 0.000 1.076 248 N HN 0.089 nan 8.380 nan 0.000 0.455 249 A N 1.231 124.077 122.820 0.043 0.000 2.354 249 A HA 0.558 4.878 4.320 0.000 0.000 0.321 249 A C -0.109 177.514 177.584 0.066 0.000 1.125 249 A CA -0.773 51.289 52.037 0.043 0.000 0.799 249 A CB 0.557 19.593 19.000 0.059 0.000 1.293 249 A HN 0.527 nan 8.150 nan 0.000 0.452 250 T N 1.246 115.827 114.554 0.045 0.000 2.822 250 T HA 0.394 4.744 4.350 0.000 0.000 0.288 250 T C 1.036 175.770 174.700 0.058 0.000 0.991 250 T CA 1.350 63.478 62.100 0.047 0.000 1.176 250 T CB -0.292 68.596 68.868 0.032 0.000 0.951 250 T HN 2.209 nan 8.240 nan 0.000 0.526 251 G N 3.240 112.078 108.800 0.064 0.000 2.415 251 G HA2 -0.146 3.814 3.960 0.000 0.000 0.283 251 G HA3 -0.146 3.814 3.960 0.000 0.000 0.283 251 G C -0.613 174.337 174.900 0.084 0.000 1.014 251 G CA -0.631 44.509 45.100 0.067 0.000 1.323 251 G HN 0.781 nan 8.290 nan 0.000 0.502 252 D N 0.178 120.642 120.400 0.107 0.000 2.350 252 D HA 0.647 5.287 4.640 0.000 0.000 0.245 252 D C 1.092 177.466 176.300 0.124 0.000 1.036 252 D CA 0.435 54.511 54.000 0.127 0.000 0.848 252 D CB 1.602 42.513 40.800 0.185 0.000 1.307 252 D HN 0.484 nan 8.370 nan 0.000 0.469 253 T N -1.157 113.472 114.554 0.124 0.000 2.868 253 T HA 0.246 4.596 4.350 0.000 0.000 0.292 253 T C 1.397 176.198 174.700 0.169 0.000 1.028 253 T CA -0.512 61.671 62.100 0.139 0.000 1.059 253 T CB 1.168 70.121 68.868 0.142 0.000 0.991 253 T HN 0.282 nan 8.240 nan 0.000 0.531 254 R N 1.174 121.803 120.500 0.214 0.000 2.117 254 R HA -0.125 4.215 4.340 0.000 0.000 0.243 254 R C 2.752 179.200 176.300 0.247 0.000 1.143 254 R CA 1.347 57.638 56.100 0.319 0.000 0.968 254 R CB -1.137 29.435 30.300 0.452 0.000 0.863 254 R HN 0.828 nan 8.270 nan 0.000 0.444 255 A N 1.894 124.877 122.820 0.271 0.000 1.892 255 A HA -0.242 4.078 4.320 0.000 0.000 0.218 255 A C 1.737 179.559 177.584 0.396 0.000 1.188 255 A CA 1.921 54.175 52.037 0.361 0.000 0.631 255 A CB -0.503 18.712 19.000 0.358 0.000 0.822 255 A HN 0.228 nan 8.150 nan 0.000 0.447 256 D N -0.073 120.461 120.400 0.224 0.000 2.123 256 D HA -0.159 4.481 4.640 0.000 0.000 0.196 256 D C 1.942 178.070 176.300 -0.286 0.000 0.992 256 D CA 1.525 55.509 54.000 -0.026 0.000 0.833 256 D CB -0.302 40.484 40.800 -0.023 0.000 0.954 256 D HN 0.563 nan 8.370 nan 0.000 0.455 257 I N 0.641 121.162 120.570 -0.082 0.000 2.099 257 I HA -0.283 3.887 4.170 0.000 0.000 0.239 257 I C 2.292 178.269 176.117 -0.233 0.000 1.066 257 I CA 0.735 61.970 61.300 -0.108 0.000 1.324 257 I CB -0.267 37.507 38.000 -0.377 0.000 1.037 257 I HN -0.068 nan 8.210 nan 0.000 0.401 258 I N 1.294 121.703 120.570 -0.269 0.000 2.315 258 I HA -0.298 3.872 4.170 0.000 0.000 0.251 258 I C 2.635 178.753 176.117 0.003 0.000 1.125 258 I CA 1.630 62.838 61.300 -0.152 0.000 1.392 258 I CB -0.953 37.092 38.000 0.075 0.000 1.065 258 I HN 0.194 nan 8.210 nan 0.000 0.424 259 A N -0.180 122.572 122.820 -0.112 0.000 1.845 259 A HA -0.237 4.083 4.320 0.000 0.000 0.215 259 A C 2.269 179.731 177.584 -0.203 0.000 1.195 259 A CA 1.761 53.469 52.037 -0.548 0.000 0.616 259 A CB -0.998 17.360 19.000 -1.070 0.000 0.832 259 A HN 0.445 nan 8.150 nan 0.000 0.443 260 H N 0.010 119.063 119.070 -0.028 0.000 2.325 260 H HA -0.200 4.356 4.556 0.000 0.000 0.293 260 H C 2.537 178.036 175.328 0.285 0.000 1.106 260 H CA 1.670 57.809 56.048 0.151 0.000 1.247 260 H CB -0.993 28.920 29.762 0.253 0.000 1.359 260 H HN 0.523 nan 8.280 nan 0.000 0.488 261 A N 1.245 124.319 122.820 0.422 0.000 1.865 261 A HA -0.162 4.158 4.320 0.000 0.000 0.217 261 A C 2.760 180.485 177.584 0.234 0.000 1.191 261 A CA 1.776 54.053 52.037 0.401 0.000 0.623 261 A CB -0.994 18.195 19.000 0.315 0.000 0.826 261 A HN 0.357 nan 8.150 nan 0.000 0.444 262 I N -1.721 118.944 120.570 0.159 0.000 2.315 262 I HA -0.299 3.871 4.170 0.000 0.000 0.251 262 I C 2.468 178.653 176.117 0.113 0.000 1.125 262 I CA 1.881 63.251 61.300 0.117 0.000 1.392 262 I CB -0.438 37.613 38.000 0.085 0.000 1.065 262 I HN 0.594 nan 8.210 nan 0.000 0.424 263 Y N 1.708 122.030 120.300 0.037 0.000 2.153 263 Y HA -0.281 4.269 4.550 0.000 0.000 0.289 263 Y C 2.670 178.597 175.900 0.046 0.000 1.127 263 Y CA 1.782 59.898 58.100 0.026 0.000 1.131 263 Y CB -0.728 37.743 38.460 0.019 0.000 0.995 263 Y HN 0.134 nan 8.280 nan 0.000 0.505 264 Q N -0.210 119.464 119.800 -0.210 0.000 2.325 264 Q HA -0.179 4.161 4.340 0.000 0.000 0.211 264 Q C 1.823 177.681 176.000 -0.238 0.000 0.988 264 Q CA 2.034 57.663 55.803 -0.291 0.000 0.887 264 Q CB -0.203 28.518 28.738 -0.028 0.000 0.915 264 Q HN 0.471 nan 8.270 nan 0.000 0.440 265 V N -0.232 119.600 119.914 -0.138 0.000 2.548 265 V HA -0.179 3.941 4.120 0.000 0.000 0.249 265 V C 2.078 178.122 176.094 -0.083 0.000 1.055 265 V CA 1.934 64.192 62.300 -0.071 0.000 1.065 265 V CB -0.561 31.250 31.823 -0.021 0.000 0.681 265 V HN 0.436 nan 8.190 nan 0.000 0.462 266 T N -0.495 113.951 114.554 -0.179 0.000 2.821 266 T HA -0.195 4.155 4.350 0.000 0.000 0.267 266 T C 1.777 176.355 174.700 -0.204 0.000 1.046 266 T CA 1.330 63.339 62.100 -0.152 0.000 1.139 266 T CB -0.213 68.591 68.868 -0.108 0.000 0.871 266 T HN 0.517 nan 8.240 nan 0.000 0.454 267 E N 0.952 120.928 120.200 -0.373 0.000 2.331 267 E HA -0.110 4.240 4.350 0.000 0.000 0.199 267 E C 2.181 178.714 176.600 -0.113 0.000 1.008 267 E CA 1.035 57.281 56.400 -0.257 0.000 0.843 267 E CB -0.012 29.496 29.700 -0.319 0.000 0.761 267 E HN 0.534 nan 8.360 nan 0.000 0.507 268 S N -0.289 115.377 115.700 -0.057 0.000 2.524 268 S HA -0.034 4.436 4.470 0.000 0.000 0.216 268 S C 0.528 175.160 174.600 0.054 0.000 0.987 268 S CA 0.531 58.766 58.200 0.058 0.000 0.909 268 S CB 0.342 63.630 63.200 0.147 0.000 0.781 268 S HN 0.198 nan 8.310 nan 0.000 0.521 269 E N -0.998 119.160 120.200 -0.070 0.000 2.919 269 E HA -0.088 4.262 4.350 0.000 0.000 0.299 269 E C -1.152 175.118 176.600 -0.549 0.000 0.951 269 E CA 0.428 56.668 56.400 -0.267 0.000 0.952 269 E CB -2.051 27.452 29.700 -0.329 0.000 1.465 269 E HN 0.672 nan 8.360 nan 0.000 0.407 270 F N -0.983 118.945 119.950 -0.038 0.000 2.620 270 F HA 0.596 5.123 4.527 0.000 0.000 0.320 270 F C 0.694 176.477 175.800 -0.029 0.000 1.069 270 F CA -0.822 57.161 58.000 -0.029 0.000 0.953 270 F CB 1.864 40.841 39.000 -0.038 0.000 1.322 270 F HN -0.218 nan 8.300 nan 0.000 0.479 271 S N 1.085 116.906 115.700 0.201 0.000 2.537 271 S HA 0.642 5.112 4.470 0.000 0.000 0.275 271 S C -0.019 174.633 174.600 0.087 0.000 1.272 271 S CA -0.778 57.489 58.200 0.112 0.000 1.050 271 S CB 1.237 64.494 63.200 0.095 0.000 0.961 271 S HN 0.738 nan 8.310 nan 0.000 0.496 272 A N 1.849 124.709 122.820 0.066 0.000 2.366 272 A HA 0.471 4.791 4.320 0.000 0.000 0.249 272 A C 1.244 178.869 177.584 0.068 0.000 1.084 272 A CA -0.153 51.910 52.037 0.043 0.000 0.794 272 A CB 0.349 19.391 19.000 0.071 0.000 1.034 272 A HN 0.793 nan 8.150 nan 0.000 0.491 273 S N 0.285 116.034 115.700 0.083 0.000 2.641 273 S HA 0.491 4.961 4.470 0.000 0.000 0.239 273 S C 0.702 175.422 174.600 0.199 0.000 1.081 273 S CA 1.027 59.317 58.200 0.150 0.000 0.904 273 S CB 0.005 63.325 63.200 0.200 0.000 0.803 273 S HN 1.934 nan 8.310 nan 0.000 0.510 274 G N 0.279 109.256 108.800 0.295 0.000 2.506 274 G HA2 0.539 4.499 3.960 0.000 0.000 0.292 274 G HA3 0.539 4.499 3.960 0.000 0.000 0.292 274 G C -2.009 173.057 174.900 0.277 0.000 1.425 274 G CA -0.810 44.425 45.100 0.225 0.000 0.788 274 G HN 0.288 nan 8.290 nan 0.000 0.490 275 I N 0.459 121.103 120.570 0.122 0.000 2.406 275 I HA 0.405 4.575 4.170 0.000 0.000 0.290 275 I C -0.449 175.676 176.117 0.013 0.000 0.999 275 I CA -1.063 60.310 61.300 0.121 0.000 1.124 275 I CB 2.276 40.319 38.000 0.071 0.000 1.289 275 I HN 0.123 nan 8.210 nan 0.000 0.441 276 V N 7.549 127.505 119.914 0.071 0.000 2.259 276 V HA 0.375 4.495 4.120 0.000 0.000 0.267 276 V C 0.206 176.343 176.094 0.071 0.000 1.051 276 V CA -0.235 62.059 62.300 -0.011 0.000 0.830 276 V CB 0.486 32.269 31.823 -0.067 0.000 1.080 276 V HN 0.515 nan 8.190 nan 0.000 0.467 277 L N 2.733 123.975 121.223 0.031 0.000 2.365 277 L HA 0.588 4.928 4.340 0.000 0.000 0.267 277 L C 0.554 177.466 176.870 0.070 0.000 1.033 277 L CA -0.654 54.254 54.840 0.112 0.000 0.802 277 L CB 1.243 43.371 42.059 0.115 0.000 1.267 277 L HN 0.459 nan 8.230 nan 0.000 0.457 278 N N 0.864 119.622 118.700 0.098 0.000 2.499 278 N HA 0.147 4.887 4.740 0.000 0.000 0.281 278 N C -2.078 173.488 175.510 0.092 0.000 1.098 278 N CA -1.573 51.517 53.050 0.067 0.000 0.979 278 N CB 1.926 40.444 38.487 0.053 0.000 1.121 278 N HN 0.208 nan 8.380 nan 0.000 0.466 279 P HA -0.238 nan 4.420 nan 0.000 0.219 279 P C 1.281 178.665 177.300 0.139 0.000 1.158 279 P CA 1.749 64.924 63.100 0.125 0.000 0.895 279 P CB 0.149 31.884 31.700 0.059 0.000 0.792 280 R N -0.283 120.257 120.500 0.066 0.000 2.070 280 R HA -0.153 4.187 4.340 0.000 0.000 0.233 280 R C 1.819 178.158 176.300 0.066 0.000 1.137 280 R CA 2.032 58.158 56.100 0.043 0.000 0.945 280 R CB -0.852 29.448 30.300 0.001 0.000 0.845 280 R HN 0.097 nan 8.270 nan 0.000 0.430 281 D N 0.118 120.531 120.400 0.021 0.000 2.116 281 D HA -0.282 4.358 4.640 0.000 0.000 0.193 281 D C 1.579 177.921 176.300 0.069 0.000 0.998 281 D CA 1.428 55.386 54.000 -0.068 0.000 0.836 281 D CB -0.682 40.003 40.800 -0.192 0.000 0.951 281 D HN 0.482 nan 8.370 nan 0.000 0.449 282 W N 1.207 122.470 121.300 -0.062 0.000 2.302 282 W HA -0.350 4.310 4.660 0.000 0.000 0.320 282 W C 2.416 178.902 176.519 -0.055 0.000 1.241 282 W CA 1.777 59.088 57.345 -0.058 0.000 1.264 282 W CB -0.402 29.041 29.460 -0.027 0.000 1.154 282 W HN 0.150 nan 8.180 nan 0.000 0.483 283 H N 0.932 119.896 119.070 -0.176 0.000 2.252 283 H HA -0.256 4.300 4.556 0.000 0.000 0.292 283 H C 2.097 177.240 175.328 -0.307 0.000 1.082 283 H CA 2.931 58.803 56.048 -0.294 0.000 1.229 283 H CB -0.869 28.833 29.762 -0.100 0.000 1.353 283 H HN 0.019 nan 8.280 nan 0.000 0.488 284 N N 0.232 118.850 118.700 -0.136 0.000 2.184 284 N HA -0.173 4.567 4.740 0.000 0.000 0.190 284 N C 2.150 177.521 175.510 -0.232 0.000 1.011 284 N CA 1.610 54.554 53.050 -0.177 0.000 0.867 284 N CB -0.219 38.222 38.487 -0.076 0.000 0.993 284 N HN 0.494 nan 8.380 nan 0.000 0.433 285 I N 0.790 121.203 120.570 -0.262 0.000 2.286 285 I HA -0.180 3.990 4.170 0.000 0.000 0.245 285 I C 2.311 178.107 176.117 -0.535 0.000 1.104 285 I CA 0.652 61.803 61.300 -0.249 0.000 1.397 285 I CB -0.226 37.720 38.000 -0.090 0.000 1.072 285 I HN 0.054 nan 8.210 nan 0.000 0.417 286 A N 1.019 123.268 122.820 -0.951 0.000 1.902 286 A HA -0.102 4.218 4.320 0.000 0.000 0.217 286 A C 1.982 179.244 177.584 -0.537 0.000 1.181 286 A CA 1.109 52.502 52.037 -1.072 0.000 0.623 286 A CB -0.823 17.468 19.000 -1.181 0.000 0.818 286 A HN 0.421 nan 8.150 nan 0.000 0.443 287 L N 0.239 121.147 121.223 -0.526 0.000 2.713 287 L HA 0.161 4.501 4.340 0.000 0.000 0.245 287 L C 0.158 177.026 176.870 -0.005 0.000 1.169 287 L CA -0.390 54.254 54.840 -0.326 0.000 0.962 287 L CB -0.858 40.954 42.059 -0.411 0.000 1.161 287 L HN 0.299 nan 8.230 nan 0.000 0.427 288 L N 1.163 122.406 121.223 0.034 0.000 2.416 288 L HA 0.130 4.470 4.340 0.000 0.000 0.272 288 L C 0.310 177.257 176.870 0.129 0.000 1.161 288 L CA 0.464 55.366 54.840 0.103 0.000 0.845 288 L CB 0.630 42.798 42.059 0.181 0.000 1.119 288 L HN 0.243 nan 8.230 nan 0.000 0.464 289 K N 1.722 122.145 120.400 0.037 0.000 2.306 289 K HA 0.434 4.754 4.320 0.000 0.000 0.236 289 K C -1.276 175.290 176.600 -0.056 0.000 1.013 289 K CA -0.959 55.294 56.287 -0.056 0.000 0.857 289 K CB 1.500 33.908 32.500 -0.153 0.000 1.214 289 K HN 0.541 nan 8.250 nan 0.000 0.449 290 D N -0.901 119.445 120.400 -0.090 0.000 2.384 290 D HA 0.124 4.764 4.640 0.000 0.000 0.250 290 D C 0.338 176.597 176.300 -0.069 0.000 1.029 290 D CA -0.665 53.295 54.000 -0.066 0.000 0.990 290 D CB 0.476 41.234 40.800 -0.069 0.000 1.175 290 D HN 0.285 nan 8.370 nan 0.000 0.532 291 N N 0.062 118.734 118.700 -0.047 0.000 2.503 291 N HA -0.144 4.596 4.740 0.000 0.000 0.189 291 N C 0.802 176.279 175.510 -0.054 0.000 1.048 291 N CA 0.759 53.784 53.050 -0.043 0.000 0.905 291 N CB 0.091 38.561 38.487 -0.029 0.000 0.951 291 N HN 0.488 nan 8.380 nan 0.000 0.446 292 E N -0.790 119.369 120.200 -0.069 0.000 2.140 292 E HA 0.078 4.428 4.350 0.000 0.000 0.191 292 E C 1.484 178.022 176.600 -0.103 0.000 0.973 292 E CA 0.833 57.188 56.400 -0.074 0.000 0.829 292 E CB 0.135 29.792 29.700 -0.071 0.000 0.781 292 E HN 0.433 nan 8.360 nan 0.000 0.466 293 G N 0.753 109.467 108.800 -0.143 0.000 2.318 293 G HA2 -0.151 3.809 3.960 0.000 0.000 0.172 293 G HA3 -0.151 3.809 3.960 0.000 0.000 0.172 293 G C 0.311 175.006 174.900 -0.343 0.000 1.002 293 G CA -0.514 44.459 45.100 -0.212 0.000 0.697 293 G HN -0.049 nan 8.290 nan 0.000 0.483 294 R N 0.027 120.370 120.500 -0.261 0.000 2.694 294 R HA 0.359 4.699 4.340 0.000 0.000 0.268 294 R C -0.425 175.686 176.300 -0.315 0.000 1.061 294 R CA -0.202 55.740 56.100 -0.264 0.000 1.133 294 R CB 0.058 30.279 30.300 -0.132 0.000 1.020 294 R HN 0.326 nan 8.270 nan 0.000 0.475 295 Y N 2.300 122.557 120.300 -0.073 0.000 2.365 295 Y HA 0.036 4.586 4.550 0.000 0.000 0.340 295 Y C 1.839 177.692 175.900 -0.078 0.000 1.016 295 Y CA -0.693 57.361 58.100 -0.078 0.000 1.196 295 Y CB 0.680 39.079 38.460 -0.102 0.000 1.167 295 Y HN 0.347 nan 8.280 nan 0.000 0.509 296 I N 1.798 122.408 120.570 0.067 0.000 2.264 296 I HA -0.300 3.870 4.170 0.000 0.000 0.248 296 I C 1.428 177.393 176.117 -0.253 0.000 1.111 296 I CA 1.718 62.935 61.300 -0.138 0.000 1.382 296 I CB -0.999 36.845 38.000 -0.259 0.000 1.060 296 I HN 0.606 nan 8.210 nan 0.000 0.418 297 F N 0.542 120.446 119.950 -0.076 0.000 2.437 297 F HA 0.411 4.938 4.527 0.000 0.000 0.288 297 F C 1.350 177.097 175.800 -0.088 0.000 1.085 297 F CA 0.437 58.374 58.000 -0.105 0.000 1.430 297 F CB -0.051 38.852 39.000 -0.161 0.000 1.120 297 F HN 0.073 nan 8.300 nan 0.000 0.556 298 G N -0.166 108.688 108.800 0.090 0.000 2.505 298 G HA2 0.436 4.396 3.960 0.000 0.000 0.292 298 G HA3 0.436 4.396 3.960 0.000 0.000 0.292 298 G C -0.420 174.465 174.900 -0.026 0.000 1.332 298 G CA -0.406 44.696 45.100 0.004 0.000 1.286 298 G HN 0.315 nan 8.290 nan 0.000 0.606 299 G N 2.276 111.115 108.800 0.064 0.000 2.474 299 G HA2 0.380 4.340 3.960 0.000 0.000 0.233 299 G HA3 0.380 4.340 3.960 0.000 0.000 0.233 299 G C -0.517 174.389 174.900 0.010 0.000 1.278 299 G CA -0.583 44.600 45.100 0.139 0.000 0.861 299 G HN 0.407 nan 8.290 nan 0.000 0.567 300 P HA -0.261 nan 4.420 nan 0.000 0.221 300 P C 1.714 178.981 177.300 -0.054 0.000 1.149 300 P CA 1.257 64.316 63.100 -0.068 0.000 0.824 300 P CB 0.212 31.943 31.700 0.051 0.000 0.763 301 Q N -0.992 118.798 119.800 -0.017 0.000 2.045 301 Q HA -0.001 4.339 4.340 0.000 0.000 0.206 301 Q C 0.898 176.907 176.000 0.016 0.000 0.991 301 Q CA 1.738 57.543 55.803 0.004 0.000 0.851 301 Q CB -0.527 28.218 28.738 0.012 0.000 0.911 301 Q HN 0.295 nan 8.270 nan 0.000 0.418 302 A N -1.666 121.158 122.820 0.007 0.000 2.594 302 A HA 0.530 4.850 4.320 0.000 0.000 0.296 302 A C -1.352 176.273 177.584 0.068 0.000 1.061 302 A CA -0.886 51.200 52.037 0.081 0.000 0.689 302 A CB 0.440 19.488 19.000 0.080 0.000 1.280 302 A HN 0.065 nan 8.150 nan 0.000 0.406 303 F N 1.229 121.119 119.950 -0.099 0.000 2.602 303 F HA 0.332 4.859 4.527 0.000 0.000 0.367 303 F C 1.790 177.544 175.800 -0.077 0.000 1.126 303 F CA 1.358 59.275 58.000 -0.137 0.000 1.321 303 F CB 0.805 39.726 39.000 -0.132 0.000 1.094 303 F HN 0.623 nan 8.300 nan 0.000 0.594 304 T N 2.021 116.604 114.554 0.048 0.000 2.802 304 T HA 0.259 4.609 4.350 0.000 0.000 0.305 304 T C 0.389 175.185 174.700 0.160 0.000 1.053 304 T CA -0.623 61.536 62.100 0.098 0.000 1.058 304 T CB 0.215 69.164 68.868 0.135 0.000 0.988 304 T HN 0.739 nan 8.240 nan 0.000 0.539 305 S N 3.184 118.983 115.700 0.166 0.000 2.608 305 S HA 0.203 4.673 4.470 0.000 0.000 0.261 305 S C 0.385 175.141 174.600 0.261 0.000 1.314 305 S CA -0.844 57.459 58.200 0.173 0.000 0.992 305 S CB 0.204 63.476 63.200 0.120 0.000 0.935 305 S HN 0.753 nan 8.310 nan 0.000 0.564 306 N N 1.051 119.878 118.700 0.211 0.000 3.178 306 N HA 0.307 5.047 4.740 0.000 0.000 0.300 306 N C -0.980 174.544 175.510 0.023 0.000 1.242 306 N CA 0.265 53.409 53.050 0.156 0.000 1.192 306 N CB -0.660 37.831 38.487 0.008 0.000 1.463 306 N HN 0.539 nan 8.380 nan 0.000 0.539 307 I N 1.179 121.820 120.570 0.119 0.000 2.548 307 I HA 0.292 4.462 4.170 0.000 0.000 0.287 307 I C -0.721 175.485 176.117 0.148 0.000 1.103 307 I CA -0.369 60.981 61.300 0.083 0.000 1.049 307 I CB 2.107 40.164 38.000 0.094 0.000 1.232 307 I HN 0.022 nan 8.210 nan 0.000 0.429 308 M N 5.968 125.626 119.600 0.097 0.000 2.395 308 M HA 0.348 4.828 4.480 0.000 0.000 0.307 308 M C -1.028 175.367 176.300 0.158 0.000 1.091 308 M CA -0.043 55.319 55.300 0.104 0.000 0.919 308 M CB 1.632 34.305 32.600 0.121 0.000 1.662 308 M HN 0.648 nan 8.290 nan 0.000 0.440 309 W N 3.957 125.351 121.300 0.157 0.000 5.692 309 W HA -0.240 4.420 4.660 0.000 0.000 0.371 309 W C 1.067 177.633 176.519 0.080 0.000 1.354 309 W CA 0.828 58.230 57.345 0.096 0.000 0.955 309 W CB -2.020 27.491 29.460 0.086 0.000 2.465 309 W HN 1.158 nan 8.180 nan 0.000 1.554 310 G N -1.675 107.269 108.800 0.240 0.000 2.176 310 G HA2 -0.301 3.659 3.960 0.000 0.000 0.253 310 G HA3 -0.301 3.659 3.960 0.000 0.000 0.253 310 G C 0.019 175.004 174.900 0.142 0.000 0.979 310 G CA 0.134 45.337 45.100 0.172 0.000 0.641 310 G HN 0.352 nan 8.290 nan 0.000 0.530 311 L N 0.230 121.545 121.223 0.153 0.000 2.319 311 L HA 0.589 4.929 4.340 0.000 0.000 0.267 311 L C -2.240 174.668 176.870 0.064 0.000 1.011 311 L CA -2.604 52.304 54.840 0.114 0.000 0.818 311 L CB 1.989 44.133 42.059 0.141 0.000 1.316 311 L HN -0.164 nan 8.230 nan 0.000 0.432 312 P HA 0.169 nan 4.420 nan 0.000 0.274 312 P C -1.222 176.026 177.300 -0.087 0.000 1.237 312 P CA -0.295 62.793 63.100 -0.021 0.000 0.793 312 P CB 0.899 32.591 31.700 -0.013 0.000 0.977 313 V N 2.211 122.009 119.914 -0.194 0.000 2.443 313 V HA 0.245 4.365 4.120 0.000 0.000 0.293 313 V C -0.195 175.693 176.094 -0.343 0.000 1.021 313 V CA -0.614 61.467 62.300 -0.364 0.000 0.848 313 V CB 1.943 33.290 31.823 -0.794 0.000 0.998 313 V HN 0.189 nan 8.190 nan 0.000 0.424 314 V N 7.964 127.720 119.914 -0.264 0.000 2.328 314 V HA 0.425 4.545 4.120 0.000 0.000 0.278 314 V C -2.415 173.557 176.094 -0.203 0.000 1.021 314 V CA -1.661 60.511 62.300 -0.213 0.000 0.838 314 V CB 2.002 33.713 31.823 -0.186 0.000 0.999 314 V HN 0.766 nan 8.190 nan 0.000 0.447 315 P HA 0.429 nan 4.420 nan 0.000 0.266 315 P C -0.555 176.717 177.300 -0.047 0.000 1.567 315 P CA -0.256 62.784 63.100 -0.100 0.000 1.077 315 P CB 0.929 32.592 31.700 -0.062 0.000 1.396 316 T N 2.235 116.763 114.554 -0.042 0.000 2.885 316 T HA 0.268 4.618 4.350 0.000 0.000 0.285 316 T C 1.231 175.924 174.700 -0.012 0.000 1.019 316 T CA -0.668 61.413 62.100 -0.032 0.000 1.010 316 T CB 1.846 70.684 68.868 -0.050 0.000 1.022 316 T HN 0.160 nan 8.240 nan 0.000 0.466 317 K N 1.170 121.565 120.400 -0.008 0.000 2.362 317 K HA 0.004 4.324 4.320 0.000 0.000 0.200 317 K C 2.309 178.905 176.600 -0.007 0.000 1.046 317 K CA 0.695 56.981 56.287 -0.002 0.000 0.952 317 K CB -0.111 32.389 32.500 -0.000 0.000 0.753 317 K HN 0.619 nan 8.250 nan 0.000 0.466 318 A N 1.415 124.224 122.820 -0.018 0.000 1.917 318 A HA -0.196 4.124 4.320 0.000 0.000 0.219 318 A C 1.401 178.978 177.584 -0.012 0.000 1.182 318 A CA 1.062 53.084 52.037 -0.024 0.000 0.633 318 A CB -0.327 18.649 19.000 -0.040 0.000 0.819 318 A HN 0.251 nan 8.150 nan 0.000 0.448 319 Q N 0.511 120.308 119.800 -0.004 0.000 2.281 319 Q HA 0.491 4.831 4.340 0.000 0.000 0.267 319 Q C -0.005 176.012 176.000 0.029 0.000 1.053 319 Q CA 0.437 56.250 55.803 0.017 0.000 0.905 319 Q CB 0.245 29.001 28.738 0.031 0.000 1.195 319 Q HN 0.527 nan 8.270 nan 0.000 0.398 320 A N 3.985 126.823 122.820 0.030 0.000 2.561 320 A HA 0.406 4.726 4.320 0.000 0.000 0.234 320 A C 0.153 177.767 177.584 0.049 0.000 1.055 320 A CA 0.313 52.370 52.037 0.033 0.000 0.756 320 A CB -0.238 18.780 19.000 0.031 0.000 0.986 320 A HN 1.012 nan 8.150 nan 0.000 0.505 321 A N 1.696 124.538 122.820 0.038 0.000 2.540 321 A HA 0.473 4.793 4.320 0.000 0.000 0.239 321 A C 1.735 179.353 177.584 0.057 0.000 1.061 321 A CA 0.881 52.939 52.037 0.036 0.000 0.758 321 A CB -0.734 18.277 19.000 0.020 0.000 0.991 321 A HN 2.807 nan 8.150 nan 0.000 0.502 322 G N 1.896 110.730 108.800 0.057 0.000 2.179 322 G HA2 -0.195 3.765 3.960 0.000 0.000 0.260 322 G HA3 -0.195 3.765 3.960 0.000 0.000 0.260 322 G C 0.403 175.478 174.900 0.290 0.000 0.977 322 G CA 0.672 45.846 45.100 0.122 0.000 0.641 322 G HN 1.259 nan 8.290 nan 0.000 0.533 323 T N 0.758 115.458 114.554 0.243 0.000 2.888 323 T HA 0.682 5.032 4.350 0.000 0.000 0.284 323 T C -0.532 174.378 174.700 0.351 0.000 1.017 323 T CA 0.150 62.392 62.100 0.237 0.000 1.022 323 T CB 1.553 70.474 68.868 0.087 0.000 1.013 323 T HN 0.988 nan 8.240 nan 0.000 0.465 324 F N -0.646 119.415 119.950 0.186 0.000 2.578 324 F HA 0.796 5.323 4.527 0.000 0.000 0.311 324 F C -0.710 175.144 175.800 0.090 0.000 1.094 324 F CA -0.889 57.212 58.000 0.168 0.000 0.923 324 F CB 1.400 40.541 39.000 0.235 0.000 1.230 324 F HN 0.340 nan 8.300 nan 0.000 0.450 325 T N 3.422 118.109 114.554 0.222 0.000 2.847 325 T HA 0.621 4.971 4.350 0.000 0.000 0.291 325 T C -1.099 173.805 174.700 0.340 0.000 0.998 325 T CA -0.594 61.611 62.100 0.175 0.000 0.967 325 T CB 1.465 70.437 68.868 0.173 0.000 0.954 325 T HN 0.597 nan 8.240 nan 0.000 0.441 326 V N 2.546 122.626 119.914 0.276 0.000 2.604 326 V HA 0.989 5.109 4.120 0.000 0.000 0.305 326 V C 0.491 176.581 176.094 -0.006 0.000 1.043 326 V CA -0.282 62.168 62.300 0.250 0.000 0.888 326 V CB 1.793 33.760 31.823 0.239 0.000 0.995 326 V HN 1.113 nan 8.190 nan 0.000 0.429 327 G N 2.334 110.969 108.800 -0.275 0.000 2.554 327 G HA2 0.536 4.496 3.960 0.000 0.000 0.306 327 G HA3 0.536 4.496 3.960 0.000 0.000 0.306 327 G C -0.188 174.302 174.900 -0.683 0.000 1.320 327 G CA 0.058 44.743 45.100 -0.691 0.000 0.800 327 G HN 0.984 nan 8.290 nan 0.000 0.481 328 G N -0.477 107.967 108.800 -0.595 0.000 4.291 328 G HA2 0.452 4.412 3.960 0.000 0.000 0.304 328 G HA3 0.452 4.412 3.960 0.000 0.000 0.304 328 G C 0.948 175.693 174.900 -0.258 0.000 1.264 328 G CA -0.188 44.742 45.100 -0.283 0.000 1.039 328 G HN 0.392 nan 8.290 nan 0.000 0.578 329 F N 1.969 121.894 119.950 -0.043 0.000 2.068 329 F HA -0.395 4.132 4.527 0.000 0.000 0.289 329 F C 2.663 178.406 175.800 -0.096 0.000 1.089 329 F CA 1.876 59.837 58.000 -0.064 0.000 1.263 329 F CB -0.287 38.684 39.000 -0.048 0.000 0.955 329 F HN 0.435 nan 8.300 nan 0.000 0.501 330 D N -0.004 120.466 120.400 0.116 0.000 2.417 330 D HA -0.259 4.381 4.640 0.000 0.000 0.225 330 D C 1.612 177.882 176.300 -0.051 0.000 0.983 330 D CA 1.786 55.795 54.000 0.015 0.000 0.949 330 D CB -0.463 40.353 40.800 0.028 0.000 0.879 330 D HN 0.598 nan 8.370 nan 0.000 0.520 331 M N -1.853 117.694 119.600 -0.087 0.000 2.151 331 M HA 0.352 4.832 4.480 0.000 0.000 0.382 331 M C 1.356 177.526 176.300 -0.218 0.000 0.861 331 M CA 0.171 55.393 55.300 -0.130 0.000 1.088 331 M CB 0.804 33.355 32.600 -0.082 0.000 2.060 331 M HN -0.037 nan 8.290 nan 0.000 0.695 332 A N 0.431 123.113 122.820 -0.229 0.000 1.861 332 A HA 0.335 4.655 4.320 0.000 0.000 0.212 332 A C 0.970 178.406 177.584 -0.247 0.000 1.199 332 A CA 1.088 52.981 52.037 -0.239 0.000 0.613 332 A CB -0.157 18.706 19.000 -0.229 0.000 0.846 332 A HN 0.445 nan 8.150 nan 0.000 0.446 333 S N -1.761 113.793 115.700 -0.243 0.000 2.715 333 S HA 0.639 5.109 4.470 0.000 0.000 0.307 333 S C -0.678 173.630 174.600 -0.488 0.000 1.119 333 S CA -0.594 57.385 58.200 -0.368 0.000 0.937 333 S CB 1.692 64.818 63.200 -0.123 0.000 1.150 333 S HN 0.519 nan 8.310 nan 0.000 0.521 334 Q N 0.790 120.271 119.800 -0.531 0.000 2.340 334 Q HA 0.569 4.909 4.340 0.000 0.000 0.276 334 Q C -2.121 173.683 176.000 -0.326 0.000 1.048 334 Q CA -0.556 54.968 55.803 -0.464 0.000 0.832 334 Q CB 1.730 30.126 28.738 -0.570 0.000 1.373 334 Q HN 0.497 nan 8.270 nan 0.000 0.409 335 V N 3.151 122.851 119.914 -0.357 0.000 2.407 335 V HA 0.397 4.517 4.120 0.000 0.000 0.278 335 V C -1.089 174.815 176.094 -0.318 0.000 1.037 335 V CA -0.308 61.862 62.300 -0.215 0.000 0.900 335 V CB 0.648 32.378 31.823 -0.155 0.000 0.983 335 V HN 0.667 nan 8.190 nan 0.000 0.459 336 W N 2.818 124.098 121.300 -0.033 0.000 2.318 336 W HA 0.470 5.130 4.660 0.000 0.000 0.315 336 W C -0.000 176.516 176.519 -0.005 0.000 1.033 336 W CA -0.603 56.739 57.345 -0.006 0.000 1.275 336 W CB 0.904 30.376 29.460 0.020 0.000 1.250 336 W HN 0.457 nan 8.180 nan 0.000 0.421 337 D N 2.425 122.918 120.400 0.155 0.000 2.264 337 D HA 0.113 4.753 4.640 0.000 0.000 0.250 337 D C 1.106 177.482 176.300 0.126 0.000 1.113 337 D CA -0.148 53.911 54.000 0.099 0.000 0.871 337 D CB 1.962 42.785 40.800 0.039 0.000 1.167 337 D HN 0.300 nan 8.370 nan 0.000 0.447 338 R N 2.610 123.167 120.500 0.095 0.000 2.121 338 R HA 0.243 4.583 4.340 0.000 0.000 0.206 338 R C 0.050 176.383 176.300 0.055 0.000 1.094 338 R CA 0.662 56.809 56.100 0.079 0.000 1.055 338 R CB 0.407 30.745 30.300 0.064 0.000 0.964 338 R HN 0.480 nan 8.270 nan 0.000 0.473 339 M N 1.533 121.160 119.600 0.046 0.000 2.224 339 M HA 0.311 4.791 4.480 0.000 0.000 0.281 339 M C -1.607 174.711 176.300 0.029 0.000 1.025 339 M CA -0.788 54.533 55.300 0.035 0.000 0.954 339 M CB 1.799 34.417 32.600 0.032 0.000 1.639 339 M HN 0.052 nan 8.290 nan 0.000 0.461 340 D N 2.893 123.308 120.400 0.025 0.000 2.378 340 D HA 0.202 4.842 4.640 0.000 0.000 0.238 340 D C 0.103 176.416 176.300 0.021 0.000 1.180 340 D CA 0.360 54.372 54.000 0.019 0.000 0.895 340 D CB 0.932 41.742 40.800 0.016 0.000 1.192 340 D HN 0.755 nan 8.370 nan 0.000 0.438 341 A N 1.634 124.465 122.820 0.019 0.000 2.520 341 A HA 0.380 4.700 4.320 0.000 0.000 0.245 341 A C 0.228 177.831 177.584 0.031 0.000 1.072 341 A CA 0.325 52.377 52.037 0.026 0.000 0.761 341 A CB 0.162 19.175 19.000 0.022 0.000 1.004 341 A HN 0.461 nan 8.150 nan 0.000 0.499 342 T N 0.994 115.573 114.554 0.040 0.000 2.883 342 T HA 0.547 4.897 4.350 0.000 0.000 0.301 342 T C -0.927 173.802 174.700 0.049 0.000 1.158 342 T CA -0.480 61.643 62.100 0.039 0.000 1.007 342 T CB 1.695 70.582 68.868 0.032 0.000 1.186 342 T HN 0.574 nan 8.240 nan 0.000 0.499 343 V N 1.932 121.870 119.914 0.041 0.000 2.487 343 V HA 0.571 4.691 4.120 0.000 0.000 0.298 343 V C -0.310 175.804 176.094 0.032 0.000 1.028 343 V CA -0.700 61.626 62.300 0.042 0.000 0.860 343 V CB 1.666 33.511 31.823 0.037 0.000 0.991 343 V HN 0.851 nan 8.190 nan 0.000 0.427 344 E N 2.527 122.747 120.200 0.033 0.000 2.336 344 E HA 0.799 5.149 4.350 0.000 0.000 0.267 344 E C -1.685 174.927 176.600 0.020 0.000 0.906 344 E CA -0.801 55.612 56.400 0.021 0.000 0.781 344 E CB 2.985 32.693 29.700 0.014 0.000 1.261 344 E HN 0.451 nan 8.360 nan 0.000 0.436 345 V N 0.945 120.865 119.914 0.010 0.000 2.709 345 V HA 0.474 4.594 4.120 0.000 0.000 0.308 345 V C -0.615 175.475 176.094 -0.007 0.000 1.062 345 V CA -0.786 61.519 62.300 0.009 0.000 0.901 345 V CB 1.756 33.588 31.823 0.015 0.000 1.003 345 V HN 0.593 nan 8.190 nan 0.000 0.425 346 S N 3.577 119.268 115.700 -0.015 0.000 2.532 346 S HA 0.551 5.021 4.470 0.000 0.000 0.299 346 S C 0.481 175.067 174.600 -0.024 0.000 1.105 346 S CA -0.794 57.386 58.200 -0.033 0.000 1.018 346 S CB 1.582 64.748 63.200 -0.056 0.000 1.021 346 S HN 0.749 nan 8.310 nan 0.000 0.483 347 R N 2.710 123.191 120.500 -0.031 0.000 2.334 347 R HA 0.245 4.585 4.340 0.000 0.000 0.212 347 R C 0.533 176.823 176.300 -0.015 0.000 0.897 347 R CA 0.153 56.250 56.100 -0.006 0.000 1.056 347 R CB 0.341 30.638 30.300 -0.004 0.000 1.046 347 R HN 0.651 nan 8.270 nan 0.000 0.513 348 E N 1.097 121.255 120.200 -0.070 0.000 2.498 348 E HA -0.014 4.336 4.350 0.000 0.000 0.203 348 E C -0.501 176.073 176.600 -0.044 0.000 1.013 348 E CA -0.258 56.091 56.400 -0.086 0.000 0.927 348 E CB 0.303 29.899 29.700 -0.173 0.000 1.012 348 E HN 0.086 nan 8.360 nan 0.000 0.482 349 D N 2.636 123.003 120.400 -0.055 0.000 2.536 349 D HA -0.122 4.518 4.640 0.000 0.000 0.260 349 D C 0.573 176.838 176.300 -0.058 0.000 1.270 349 D CA 0.604 54.557 54.000 -0.078 0.000 0.934 349 D CB 0.098 40.823 40.800 -0.124 0.000 1.129 349 D HN 0.164 nan 8.370 nan 0.000 0.533 350 R N 2.214 122.685 120.500 -0.049 0.000 3.603 350 R HA -0.359 3.981 4.340 0.000 0.000 0.560 350 R C 1.011 177.316 176.300 0.007 0.000 0.241 350 R CA 1.021 57.104 56.100 -0.028 0.000 1.735 350 R CB -1.451 28.817 30.300 -0.054 0.000 0.912 350 R HN 0.350 nan 8.270 nan 0.000 0.603 351 D N 0.601 121.004 120.400 0.006 0.000 2.347 351 D HA -0.232 4.408 4.640 0.000 0.000 0.189 351 D C 1.434 177.766 176.300 0.052 0.000 1.020 351 D CA 2.298 56.313 54.000 0.025 0.000 0.875 351 D CB -0.654 40.156 40.800 0.016 0.000 0.928 351 D HN 0.478 nan 8.370 nan 0.000 0.454 352 N N -0.413 118.315 118.700 0.047 0.000 2.063 352 N HA -0.294 4.446 4.740 0.000 0.000 0.158 352 N C 1.637 177.239 175.510 0.153 0.000 0.717 352 N CA 1.639 54.735 53.050 0.077 0.000 0.861 352 N CB -1.181 37.338 38.487 0.053 0.000 0.936 352 N HN 0.379 nan 8.380 nan 0.000 1.115 353 F N 0.923 120.864 119.950 -0.015 0.000 2.063 353 F HA -0.232 4.295 4.527 0.000 0.000 0.298 353 F C 1.842 177.639 175.800 -0.006 0.000 1.109 353 F CA 1.136 59.130 58.000 -0.010 0.000 1.212 353 F CB 0.010 39.003 39.000 -0.012 0.000 0.973 353 F HN -0.080 nan 8.300 nan 0.000 0.480 354 V N -0.291 119.612 119.914 -0.018 0.000 3.510 354 V HA -0.145 3.975 4.120 0.000 0.000 0.270 354 V C 1.256 177.300 176.094 -0.082 0.000 1.201 354 V CA 1.351 63.564 62.300 -0.145 0.000 1.166 354 V CB -0.552 31.230 31.823 -0.068 0.000 0.825 354 V HN 0.285 nan 8.190 nan 0.000 0.484 355 K N -0.297 120.087 120.400 -0.027 0.000 2.402 355 K HA 0.246 4.566 4.320 0.000 0.000 0.204 355 K C -0.104 176.496 176.600 -0.001 0.000 1.056 355 K CA -0.214 56.066 56.287 -0.011 0.000 1.069 355 K CB 0.469 32.976 32.500 0.013 0.000 0.888 355 K HN 0.359 nan 8.250 nan 0.000 0.546 356 N N 1.706 120.407 118.700 0.001 0.000 2.648 356 N HA -0.166 4.574 4.740 0.000 0.000 0.265 356 N C -0.967 174.567 175.510 0.041 0.000 1.100 356 N CA 1.011 54.073 53.050 0.020 0.000 0.715 356 N CB -0.469 38.016 38.487 -0.002 0.000 0.881 356 N HN 0.179 nan 8.380 nan 0.000 0.548 357 M N 0.554 120.191 119.600 0.061 0.000 2.550 357 M HA 0.502 4.982 4.480 0.000 0.000 0.292 357 M C -0.440 175.899 176.300 0.065 0.000 1.221 357 M CA -0.632 54.705 55.300 0.061 0.000 0.873 357 M CB 2.071 34.705 32.600 0.058 0.000 1.727 357 M HN 0.043 nan 8.290 nan 0.000 0.459 358 L N 0.515 121.775 121.223 0.062 0.000 2.354 358 L HA 0.767 5.107 4.340 0.000 0.000 0.264 358 L C -0.270 176.638 176.870 0.062 0.000 1.008 358 L CA -0.084 54.788 54.840 0.054 0.000 0.819 358 L CB 2.406 44.496 42.059 0.052 0.000 1.339 358 L HN 0.694 nan 8.230 nan 0.000 0.420 359 T N 3.168 117.747 114.554 0.042 0.000 2.840 359 T HA 0.612 4.962 4.350 0.000 0.000 0.287 359 T C -0.433 174.307 174.700 0.066 0.000 0.991 359 T CA -0.193 61.942 62.100 0.059 0.000 0.964 359 T CB 0.723 69.556 68.868 -0.057 0.000 0.954 359 T HN 0.242 nan 8.240 nan 0.000 0.438 360 I N 4.161 124.801 120.570 0.118 0.000 2.339 360 I HA 0.435 4.605 4.170 0.000 0.000 0.290 360 I C -0.784 175.408 176.117 0.126 0.000 0.994 360 I CA -0.895 60.457 61.300 0.087 0.000 1.191 360 I CB 1.474 39.510 38.000 0.059 0.000 1.343 360 I HN 0.315 nan 8.210 nan 0.000 0.458 361 L N 7.759 129.041 121.223 0.100 0.000 2.334 361 L HA 0.610 4.950 4.340 0.000 0.000 0.276 361 L C -1.130 175.806 176.870 0.110 0.000 1.014 361 L CA -0.206 54.716 54.840 0.136 0.000 0.815 361 L CB 1.750 43.871 42.059 0.102 0.000 1.268 361 L HN 0.716 nan 8.230 nan 0.000 0.428 362 C N 5.406 124.801 119.300 0.158 0.000 2.522 362 C HA 0.738 5.198 4.460 0.000 0.000 0.344 362 C C -0.718 174.391 174.990 0.199 0.000 1.104 362 C CA -0.294 58.826 59.018 0.170 0.000 1.317 362 C CB 0.283 28.147 27.740 0.206 0.000 1.896 362 C HN 0.984 nan 8.230 nan 0.000 0.443 363 E N 3.819 124.091 120.200 0.121 0.000 2.378 363 E HA 0.788 5.138 4.350 0.000 0.000 0.265 363 E C -1.327 175.306 176.600 0.054 0.000 0.932 363 E CA -0.672 55.782 56.400 0.090 0.000 0.795 363 E CB 2.433 32.182 29.700 0.082 0.000 1.296 363 E HN 0.688 nan 8.360 nan 0.000 0.438 364 E N 0.434 120.656 120.200 0.037 0.000 2.390 364 E HA 0.353 4.703 4.350 0.000 0.000 0.280 364 E C -1.504 175.110 176.600 0.024 0.000 0.992 364 E CA -0.781 55.633 56.400 0.024 0.000 0.790 364 E CB 2.116 31.821 29.700 0.007 0.000 1.248 364 E HN 0.488 nan 8.360 nan 0.000 0.447 365 R N 3.263 123.780 120.500 0.028 0.000 2.435 365 R HA 0.494 4.834 4.340 0.000 0.000 0.308 365 R C -0.656 175.670 176.300 0.043 0.000 0.975 365 R CA -0.419 55.701 56.100 0.034 0.000 0.867 365 R CB 1.094 31.416 30.300 0.036 0.000 1.171 365 R HN 0.392 nan 8.270 nan 0.000 0.470 366 L N 1.021 122.270 121.223 0.044 0.000 2.211 366 L HA 0.938 5.278 4.340 0.000 0.000 0.259 366 L C -0.474 176.444 176.870 0.081 0.000 1.031 366 L CA -1.243 53.633 54.840 0.061 0.000 0.877 366 L CB 2.010 44.091 42.059 0.037 0.000 1.457 366 L HN 0.651 nan 8.230 nan 0.000 0.466 367 A N 1.400 124.287 122.820 0.113 0.000 2.500 367 A HA 0.585 4.905 4.320 0.000 0.000 0.291 367 A C -1.986 175.692 177.584 0.156 0.000 1.048 367 A CA -0.300 51.816 52.037 0.133 0.000 0.791 367 A CB 1.317 20.413 19.000 0.159 0.000 1.309 367 A HN 0.378 nan 8.150 nan 0.000 0.397 368 L N 2.648 123.925 121.223 0.091 0.000 2.298 368 L HA 0.836 5.176 4.340 0.000 0.000 0.284 368 L C 0.234 177.082 176.870 -0.038 0.000 1.013 368 L CA -0.168 54.672 54.840 0.000 0.000 0.824 368 L CB 1.139 43.168 42.059 -0.050 0.000 1.221 368 L HN 1.068 nan 8.230 nan 0.000 0.418 369 A N 4.283 127.093 122.820 -0.017 0.000 2.305 369 A HA 0.647 4.967 4.320 0.000 0.000 0.322 369 A C -0.909 176.538 177.584 -0.227 0.000 1.187 369 A CA -0.468 51.634 52.037 0.109 0.000 0.825 369 A CB 0.393 19.697 19.000 0.507 0.000 1.164 369 A HN 0.752 nan 8.150 nan 0.000 0.498 370 H N 3.182 122.405 119.070 0.255 0.000 2.786 370 H HA 0.225 4.781 4.556 0.000 0.000 0.284 370 H C -0.286 175.186 175.328 0.239 0.000 1.104 370 H CA -0.223 55.908 56.048 0.139 0.000 1.339 370 H CB 0.606 30.437 29.762 0.115 0.000 1.427 370 H HN 0.744 nan 8.280 nan 0.000 0.497 371 Y N 1.694 121.936 120.300 -0.097 0.000 2.114 371 Y HA 0.021 4.571 4.550 0.000 0.000 0.284 371 Y C 1.204 177.053 175.900 -0.086 0.000 1.119 371 Y CA 0.783 58.755 58.100 -0.213 0.000 1.108 371 Y CB 0.140 38.440 38.460 -0.267 0.000 0.995 371 Y HN 0.162 nan 8.280 nan 0.000 0.491 372 R N 0.596 121.125 120.500 0.049 0.000 2.352 372 R HA 0.255 4.595 4.340 0.000 0.000 0.304 372 R C -2.375 173.879 176.300 -0.077 0.000 1.104 372 R CA -1.510 54.552 56.100 -0.063 0.000 0.991 372 R CB 1.070 31.203 30.300 -0.279 0.000 1.140 372 R HN 0.047 nan 8.270 nan 0.000 0.540 373 P HA -0.054 nan 4.420 nan 0.000 0.225 373 P C 0.773 178.033 177.300 -0.067 0.000 1.156 373 P CA 0.943 64.014 63.100 -0.049 0.000 0.787 373 P CB 0.372 32.058 31.700 -0.024 0.000 0.802 374 T N -1.041 113.484 114.554 -0.048 0.000 2.977 374 T HA -0.056 4.294 4.350 0.000 0.000 0.271 374 T C 1.745 176.412 174.700 -0.055 0.000 1.105 374 T CA 1.235 63.317 62.100 -0.030 0.000 1.116 374 T CB -0.641 68.241 68.868 0.022 0.000 0.878 374 T HN 0.069 nan 8.240 nan 0.000 0.509 375 A N 0.527 123.273 122.820 -0.123 0.000 2.238 375 A HA 0.425 4.745 4.320 0.000 0.000 0.208 375 A C 0.782 178.233 177.584 -0.222 0.000 1.177 375 A CA 0.028 51.960 52.037 -0.174 0.000 0.804 375 A CB -0.279 18.530 19.000 -0.319 0.000 0.823 375 A HN 0.523 nan 8.150 nan 0.000 0.482 376 I N -0.137 120.321 120.570 -0.186 0.000 2.646 376 I HA 0.508 4.678 4.170 0.000 0.000 0.299 376 I C -0.952 175.101 176.117 -0.107 0.000 1.036 376 I CA -0.792 60.381 61.300 -0.211 0.000 1.074 376 I CB 2.101 39.993 38.000 -0.181 0.000 1.258 376 I HN -0.029 nan 8.210 nan 0.000 0.430 377 I N 4.548 125.077 120.570 -0.069 0.000 2.569 377 I HA 0.376 4.546 4.170 0.000 0.000 0.290 377 I C -0.702 175.368 176.117 -0.078 0.000 1.088 377 I CA -0.674 60.610 61.300 -0.027 0.000 1.047 377 I CB 2.321 40.353 38.000 0.054 0.000 1.237 377 I HN 0.490 nan 8.210 nan 0.000 0.421 378 K N 4.344 124.658 120.400 -0.142 0.000 2.270 378 K HA 0.860 5.180 4.320 0.000 0.000 0.255 378 K C -0.752 175.575 176.600 -0.456 0.000 0.936 378 K CA -0.392 55.718 56.287 -0.295 0.000 0.809 378 K CB 2.345 34.748 32.500 -0.162 0.000 1.131 378 K HN 0.867 nan 8.250 nan 0.000 0.427 379 G N 0.835 109.026 108.800 -1.015 0.000 2.687 379 G HA2 0.498 4.458 3.960 0.000 0.000 0.291 379 G HA3 0.498 4.458 3.960 0.000 0.000 0.291 379 G C -1.517 173.019 174.900 -0.605 0.000 1.420 379 G CA -0.490 44.060 45.100 -0.918 0.000 0.796 379 G HN 0.444 nan 8.290 nan 0.000 0.485 380 T N 0.588 115.125 114.554 -0.027 0.000 2.881 380 T HA 0.497 4.847 4.350 0.000 0.000 0.290 380 T C -0.965 173.924 174.700 0.315 0.000 1.000 380 T CA -0.208 62.031 62.100 0.231 0.000 0.978 380 T CB 1.036 69.999 68.868 0.157 0.000 0.997 380 T HN 0.279 nan 8.240 nan 0.000 0.443 381 F N 1.851 121.961 119.950 0.267 0.000 2.484 381 F HA 0.279 4.806 4.527 0.000 0.000 0.360 381 F C 1.314 177.192 175.800 0.131 0.000 1.101 381 F CA -0.286 57.812 58.000 0.163 0.000 1.251 381 F CB 0.511 39.575 39.000 0.107 0.000 1.132 381 F HN 0.350 nan 8.300 nan 0.000 0.570 382 S N 2.218 118.077 115.700 0.265 0.000 2.415 382 S HA 0.311 4.781 4.470 0.000 0.000 0.313 382 S C -0.023 174.680 174.600 0.172 0.000 1.067 382 S CA -0.878 57.434 58.200 0.188 0.000 1.099 382 S CB 0.191 63.479 63.200 0.147 0.000 0.991 382 S HN 0.668 nan 8.310 nan 0.000 0.491 383 S N 2.597 118.387 115.700 0.151 0.000 2.681 383 S HA 0.950 5.420 4.470 0.000 0.000 0.270 383 S C 0.448 175.098 174.600 0.084 0.000 1.209 383 S CA -0.486 57.782 58.200 0.113 0.000 0.988 383 S CB 1.376 64.632 63.200 0.092 0.000 1.006 383 S HN 0.865 nan 8.310 nan 0.000 0.558 384 G N 0.000 108.840 108.800 0.067 0.000 5.446 384 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 384 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 384 G CA 0.000 nan 45.100 nan 0.000 0.502 384 G HN 0.000 nan 8.290 nan 0.000 0.925