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 2ft1_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 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 3.383 124.605 121.223 -0.002 0.000 2.457 105 L HA 0.732 5.072 4.340 0.000 0.000 0.252 105 L C 0.702 177.571 176.870 -0.003 0.000 1.132 105 L CA 0.327 55.166 54.840 -0.002 0.000 0.938 105 L CB 0.881 42.939 42.059 -0.002 0.000 1.246 105 L HN 1.086 nan 8.230 nan 0.000 0.476 106 G N 0.297 109.096 108.800 -0.003 0.000 2.563 106 G HA2 0.345 4.305 3.960 0.000 0.000 0.283 106 G HA3 0.345 4.305 3.960 0.000 0.000 0.283 106 G C 0.456 175.354 174.900 -0.003 0.000 1.309 106 G CA -0.289 44.809 45.100 -0.003 0.000 1.022 106 G HN 0.422 nan 8.290 nan 0.000 0.501 107 S N 0.086 115.784 115.700 -0.004 0.000 2.575 107 S HA 0.096 4.566 4.470 0.000 0.000 0.215 107 S C 0.350 174.948 174.600 -0.004 0.000 0.966 107 S CA -0.254 57.943 58.200 -0.004 0.000 0.911 107 S CB -0.173 63.025 63.200 -0.004 0.000 0.780 107 S HN 0.581 nan 8.310 nan 0.000 0.514 108 D N 1.743 122.141 120.400 -0.004 0.000 2.378 108 D HA 0.157 4.797 4.640 0.000 0.000 0.238 108 D C 1.345 177.642 176.300 -0.004 0.000 1.180 108 D CA 0.187 54.185 54.000 -0.004 0.000 0.895 108 D CB 0.693 41.491 40.800 -0.003 0.000 1.192 108 D HN 0.155 nan 8.370 nan 0.000 0.438 109 A N 1.907 124.725 122.820 -0.004 0.000 1.883 109 A HA -0.204 4.116 4.320 0.000 0.000 0.217 109 A C 1.385 178.967 177.584 -0.004 0.000 1.186 109 A CA 1.648 53.683 52.037 -0.004 0.000 0.624 109 A CB -0.471 18.526 19.000 -0.004 0.000 0.822 109 A HN 0.738 nan 8.150 nan 0.000 0.444 110 D N -1.005 119.393 120.400 -0.003 0.000 2.396 110 D HA 0.061 4.701 4.640 0.000 0.000 0.255 110 D C 0.863 177.161 176.300 -0.003 0.000 1.224 110 D CA 0.965 54.963 54.000 -0.003 0.000 0.894 110 D CB 0.317 41.116 40.800 -0.003 0.000 0.939 110 D HN 0.349 nan 8.370 nan 0.000 0.506 111 S N -0.716 114.983 115.700 -0.003 0.000 4.567 111 S HA 0.458 4.928 4.470 0.000 0.000 0.167 111 S C 0.779 175.378 174.600 -0.003 0.000 1.007 111 S CA 0.656 58.854 58.200 -0.003 0.000 1.212 111 S CB 0.235 63.433 63.200 -0.003 0.000 1.741 111 S HN 0.290 nan 8.310 nan 0.000 0.689 112 A N 0.096 122.914 122.820 -0.003 0.000 2.716 112 A HA 0.565 4.885 4.320 0.000 0.000 0.252 112 A C 1.499 179.081 177.584 -0.004 0.000 1.144 112 A CA 0.795 52.830 52.037 -0.003 0.000 0.995 112 A CB -0.469 18.529 19.000 -0.003 0.000 1.252 112 A HN 0.659 nan 8.150 nan 0.000 0.593 113 G N 0.596 109.394 108.800 -0.004 0.000 2.462 113 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 113 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 113 G C 1.537 176.434 174.900 -0.005 0.000 1.121 113 G CA 1.649 46.746 45.100 -0.005 0.000 0.758 113 G HN 0.460 nan 8.290 nan 0.000 0.559 114 S N 0.631 116.328 115.700 -0.005 0.000 2.374 114 S HA -0.115 4.355 4.470 0.000 0.000 0.227 114 S C 2.251 176.848 174.600 -0.005 0.000 1.037 114 S CA 1.188 59.385 58.200 -0.005 0.000 1.024 114 S CB -0.280 62.918 63.200 -0.004 0.000 0.861 114 S HN 0.321 nan 8.310 nan 0.000 0.456 115 L N 0.762 121.982 121.223 -0.004 0.000 2.083 115 L HA 0.020 4.360 4.340 0.000 0.000 0.209 115 L C 0.696 177.563 176.870 -0.005 0.000 1.083 115 L CA 0.905 55.742 54.840 -0.004 0.000 0.752 115 L CB -0.488 41.569 42.059 -0.004 0.000 0.899 115 L HN 0.239 nan 8.230 nan 0.000 0.433 116 I N 0.559 121.126 120.570 -0.005 0.000 2.371 116 I HA 0.071 4.241 4.170 0.000 0.000 0.290 116 I C -0.091 176.022 176.117 -0.006 0.000 1.028 116 I CA -0.236 61.061 61.300 -0.006 0.000 1.345 116 I CB 0.671 38.667 38.000 -0.005 0.000 1.407 116 I HN 0.101 nan 8.210 nan 0.000 0.501 117 Q N 7.025 126.821 119.800 -0.007 0.000 2.325 117 Q HA 0.446 4.786 4.340 0.000 0.000 0.262 117 Q C -2.102 173.893 176.000 -0.009 0.000 0.968 117 Q CA -1.850 53.948 55.803 -0.008 0.000 0.877 117 Q CB 1.368 30.101 28.738 -0.008 0.000 1.253 117 Q HN 0.384 nan 8.270 nan 0.000 0.448 118 P HA 0.057 nan 4.420 nan 0.000 0.267 118 P C -0.341 176.952 177.300 -0.011 0.000 1.200 118 P CA 0.010 63.104 63.100 -0.010 0.000 0.772 118 P CB 0.490 32.183 31.700 -0.011 0.000 0.855 119 M N 2.729 122.322 119.600 -0.011 0.000 2.200 119 M HA 0.054 4.534 4.480 0.000 0.000 0.355 119 M C -0.116 176.175 176.300 -0.015 0.000 1.283 119 M CA -0.110 55.183 55.300 -0.012 0.000 1.124 119 M CB 0.443 33.037 32.600 -0.011 0.000 1.625 119 M HN 0.251 nan 8.290 nan 0.000 0.463 120 Q N 5.329 125.120 119.800 -0.016 0.000 2.267 120 Q HA 0.399 4.739 4.340 0.000 0.000 0.255 120 Q C -0.931 175.056 176.000 -0.020 0.000 0.923 120 Q CA 0.106 55.897 55.803 -0.019 0.000 0.925 120 Q CB 1.055 29.781 28.738 -0.020 0.000 1.195 120 Q HN 0.722 nan 8.270 nan 0.000 0.417 121 I N 4.826 125.382 120.570 -0.024 0.000 2.306 121 I HA 0.231 4.401 4.170 0.000 0.000 0.288 121 I C -1.853 174.245 176.117 -0.030 0.000 1.036 121 I CA -1.971 59.315 61.300 -0.024 0.000 1.221 121 I CB 0.992 38.978 38.000 -0.024 0.000 1.385 121 I HN 0.229 nan 8.210 nan 0.000 0.472 122 P HA 0.292 nan 4.420 nan 0.000 0.264 122 P C 0.127 177.405 177.300 -0.036 0.000 1.193 122 P CA 0.404 63.485 63.100 -0.031 0.000 0.763 122 P CB 0.581 32.267 31.700 -0.022 0.000 0.810 123 G N 1.652 110.422 108.800 -0.050 0.000 2.674 123 G HA2 -0.019 3.941 3.960 0.000 0.000 0.686 123 G HA3 -0.019 3.941 3.960 0.000 0.000 0.686 123 G C -0.974 173.875 174.900 -0.085 0.000 1.195 123 G CA -0.989 44.076 45.100 -0.058 0.000 0.776 123 G HN 0.428 nan 8.290 nan 0.000 0.654 124 I N 1.714 122.211 120.570 -0.121 0.000 2.577 124 I HA 0.471 4.641 4.170 0.000 0.000 0.305 124 I C 0.671 176.743 176.117 -0.075 0.000 0.986 124 I CA -1.198 60.006 61.300 -0.161 0.000 1.189 124 I CB 1.525 39.293 38.000 -0.386 0.000 1.355 124 I HN 0.366 nan 8.210 nan 0.000 0.476 125 I N 5.390 125.926 120.570 -0.057 0.000 2.241 125 I HA 0.218 4.388 4.170 0.000 0.000 0.294 125 I C 0.116 176.239 176.117 0.009 0.000 1.145 125 I CA -0.032 61.256 61.300 -0.021 0.000 1.261 125 I CB -0.214 37.771 38.000 -0.024 0.000 1.475 125 I HN 0.627 nan 8.210 nan 0.000 0.533 126 M N 6.872 126.496 119.600 0.041 0.000 2.246 126 M HA 0.213 4.693 4.480 0.000 0.000 0.350 126 M C -1.743 174.549 176.300 -0.013 0.000 1.406 126 M CA -0.902 54.432 55.300 0.057 0.000 1.089 126 M CB 0.567 33.204 32.600 0.062 0.000 1.782 126 M HN 0.246 nan 8.290 nan 0.000 0.457 127 P HA 0.087 nan 4.420 nan 0.000 0.273 127 P C -0.533 176.723 177.300 -0.073 0.000 1.258 127 P CA -0.266 62.809 63.100 -0.041 0.000 0.802 127 P CB 0.201 31.882 31.700 -0.031 0.000 1.040 128 G N 0.185 108.953 108.800 -0.053 0.000 2.254 128 G HA2 0.202 4.162 3.960 0.000 0.000 0.253 128 G HA3 0.202 4.162 3.960 0.000 0.000 0.253 128 G C -0.707 174.143 174.900 -0.083 0.000 1.246 128 G CA -0.122 44.947 45.100 -0.051 0.000 0.946 128 G HN 0.305 nan 8.290 nan 0.000 0.474 129 L N 3.284 124.445 121.223 -0.103 0.000 2.288 129 L HA 0.309 4.649 4.340 0.000 0.000 0.283 129 L C 1.154 178.055 176.870 0.052 0.000 1.072 129 L CA -0.537 54.213 54.840 -0.151 0.000 0.862 129 L CB 0.652 42.585 42.059 -0.210 0.000 1.245 129 L HN 0.621 nan 8.230 nan 0.000 0.432 130 R N 2.886 123.508 120.500 0.203 0.000 2.640 130 R HA 0.071 4.411 4.340 0.000 0.000 0.270 130 R C 0.198 176.589 176.300 0.151 0.000 1.024 130 R CA -0.095 56.104 56.100 0.165 0.000 1.085 130 R CB 0.418 30.813 30.300 0.159 0.000 0.963 130 R HN 0.510 nan 8.270 nan 0.000 0.426 131 R N 5.105 125.642 120.500 0.061 0.000 2.296 131 R HA 0.099 4.439 4.340 0.000 0.000 0.323 131 R C -0.527 175.772 176.300 -0.001 0.000 1.067 131 R CA -0.294 55.825 56.100 0.031 0.000 0.946 131 R CB 0.285 30.585 30.300 -0.001 0.000 0.991 131 R HN 0.522 nan 8.270 nan 0.000 0.448 132 L N 5.573 126.792 121.223 -0.007 0.000 2.369 132 L HA 0.188 4.528 4.340 0.000 0.000 0.279 132 L C 0.977 177.811 176.870 -0.060 0.000 1.108 132 L CA -0.183 54.625 54.840 -0.054 0.000 0.852 132 L CB 0.754 42.772 42.059 -0.068 0.000 1.169 132 L HN 0.801 nan 8.230 nan 0.000 0.452 133 T N -1.056 113.452 114.554 -0.076 0.000 2.619 133 T HA 0.643 4.993 4.350 0.000 0.000 0.244 133 T C 1.190 175.832 174.700 -0.097 0.000 0.893 133 T CA -0.382 61.664 62.100 -0.089 0.000 1.093 133 T CB 1.352 70.157 68.868 -0.105 0.000 1.567 133 T HN 0.484 nan 8.240 nan 0.000 0.549 134 I N -0.908 119.590 120.570 -0.119 0.000 4.588 134 I HA -0.403 3.767 4.170 0.000 0.000 0.053 134 I C 2.297 178.360 176.117 -0.091 0.000 0.617 134 I CA 2.045 63.277 61.300 -0.113 0.000 0.853 134 I CB -1.076 36.873 38.000 -0.085 0.000 0.779 134 I HN 0.748 nan 8.210 nan 0.000 0.163 135 R N 1.218 121.669 120.500 -0.083 0.000 2.083 135 R HA -0.213 4.127 4.340 0.000 0.000 0.237 135 R C 1.584 177.835 176.300 -0.083 0.000 1.137 135 R CA 2.536 58.587 56.100 -0.081 0.000 0.951 135 R CB -0.261 29.993 30.300 -0.077 0.000 0.851 135 R HN 0.540 nan 8.270 nan 0.000 0.434 136 D N 0.638 120.991 120.400 -0.079 0.000 2.310 136 D HA -0.150 4.490 4.640 0.000 0.000 0.212 136 D C 1.842 178.097 176.300 -0.076 0.000 0.965 136 D CA 0.599 54.555 54.000 -0.073 0.000 0.879 136 D CB 0.050 40.811 40.800 -0.065 0.000 0.921 136 D HN 0.336 nan 8.370 nan 0.000 0.510 137 L N 0.383 121.553 121.223 -0.089 0.000 2.007 137 L HA 0.009 4.349 4.340 0.000 0.000 0.205 137 L C 0.965 177.804 176.870 -0.051 0.000 1.073 137 L CA 0.569 55.353 54.840 -0.094 0.000 0.744 137 L CB -0.024 41.935 42.059 -0.166 0.000 0.898 137 L HN -0.088 nan 8.230 nan 0.000 0.435 138 L N 0.330 121.524 121.223 -0.048 0.000 2.476 138 L HA 0.139 4.479 4.340 0.000 0.000 0.264 138 L C 0.593 177.404 176.870 -0.099 0.000 1.224 138 L CA -0.357 54.455 54.840 -0.048 0.000 0.821 138 L CB 0.242 42.259 42.059 -0.070 0.000 1.101 138 L HN 0.153 nan 8.230 nan 0.000 0.488 139 A N 2.082 124.824 122.820 -0.130 0.000 2.440 139 A HA 0.352 4.672 4.320 0.000 0.000 0.251 139 A C -0.326 177.097 177.584 -0.269 0.000 1.089 139 A CA -0.191 51.744 52.037 -0.170 0.000 0.779 139 A CB 0.250 19.155 19.000 -0.158 0.000 1.022 139 A HN 0.744 nan 8.150 nan 0.000 0.492 140 Q N 0.175 119.816 119.800 -0.266 0.000 2.345 140 Q HA 0.683 5.023 4.340 0.000 0.000 0.268 140 Q C -0.155 175.594 176.000 -0.418 0.000 1.054 140 Q CA -0.598 55.008 55.803 -0.328 0.000 0.835 140 Q CB 2.581 31.200 28.738 -0.198 0.000 1.339 140 Q HN 1.002 nan 8.270 nan 0.000 0.447 141 G N 0.955 109.427 108.800 -0.547 0.000 2.667 141 G HA2 0.439 4.399 3.960 0.000 0.000 0.294 141 G HA3 0.439 4.399 3.960 0.000 0.000 0.294 141 G C -1.890 172.907 174.900 -0.173 0.000 1.467 141 G CA -0.721 44.070 45.100 -0.516 0.000 0.852 141 G HN 0.427 nan 8.290 nan 0.000 0.521 142 R N -0.100 120.476 120.500 0.126 0.000 2.604 142 R HA 0.761 5.101 4.340 0.000 0.000 0.287 142 R C -0.247 176.297 176.300 0.408 0.000 0.970 142 R CA -0.370 55.884 56.100 0.256 0.000 0.946 142 R CB 2.009 32.383 30.300 0.125 0.000 1.127 142 R HN 0.590 nan 8.270 nan 0.000 0.473 143 T N -0.756 113.984 114.554 0.311 0.000 2.762 143 T HA 0.369 4.719 4.350 0.000 0.000 0.272 143 T C -0.107 174.642 174.700 0.081 0.000 0.982 143 T CA -0.191 62.003 62.100 0.158 0.000 1.013 143 T CB 1.094 69.994 68.868 0.053 0.000 1.309 143 T HN 0.660 nan 8.240 nan 0.000 0.572 144 S N -0.357 115.359 115.700 0.027 0.000 3.051 144 S HA 0.370 4.840 4.470 0.000 0.000 0.250 144 S C -0.002 174.596 174.600 -0.003 0.000 0.906 144 S CA -0.425 57.786 58.200 0.018 0.000 1.234 144 S CB -0.022 63.189 63.200 0.018 0.000 1.175 144 S HN 0.559 nan 8.310 nan 0.000 0.635 145 S N 1.782 117.471 115.700 -0.019 0.000 2.806 145 S HA 0.524 4.994 4.470 0.000 0.000 0.315 145 S C 0.496 175.082 174.600 -0.023 0.000 1.127 145 S CA -0.239 57.944 58.200 -0.030 0.000 0.918 145 S CB 1.209 64.375 63.200 -0.057 0.000 1.240 145 S HN 0.389 nan 8.310 nan 0.000 0.552 146 N N 0.860 119.545 118.700 -0.026 0.000 2.280 146 N HA 0.308 5.048 4.740 0.000 0.000 0.192 146 N C -0.200 175.295 175.510 -0.024 0.000 1.109 146 N CA 0.373 53.413 53.050 -0.017 0.000 0.855 146 N CB 0.429 38.908 38.487 -0.014 0.000 0.974 146 N HN 0.660 nan 8.380 nan 0.000 0.482 147 A N -0.045 122.747 122.820 -0.047 0.000 2.566 147 A HA 0.590 4.910 4.320 0.000 0.000 0.290 147 A C -1.913 175.610 177.584 -0.102 0.000 1.071 147 A CA -0.755 51.248 52.037 -0.058 0.000 0.658 147 A CB 0.610 19.582 19.000 -0.048 0.000 1.285 147 A HN 0.091 nan 8.150 nan 0.000 0.427 148 L N 0.466 121.623 121.223 -0.109 0.000 2.346 148 L HA 0.648 4.988 4.340 0.000 0.000 0.274 148 L C -0.421 176.376 176.870 -0.122 0.000 1.007 148 L CA -0.426 54.325 54.840 -0.149 0.000 0.818 148 L CB 2.153 44.091 42.059 -0.203 0.000 1.284 148 L HN 0.855 nan 8.230 nan 0.000 0.424 149 E N 2.336 122.466 120.200 -0.116 0.000 2.244 149 E HA 0.377 4.727 4.350 0.000 0.000 0.260 149 E C -1.800 174.771 176.600 -0.049 0.000 0.884 149 E CA -0.506 55.814 56.400 -0.133 0.000 0.777 149 E CB 2.063 31.700 29.700 -0.106 0.000 1.197 149 E HN 0.387 nan 8.360 nan 0.000 0.416 150 Y N 0.155 120.440 120.300 -0.025 0.000 2.602 150 Y HA 0.760 5.310 4.550 0.000 0.000 0.342 150 Y C -0.901 174.995 175.900 -0.007 0.000 1.029 150 Y CA -1.458 56.621 58.100 -0.036 0.000 1.080 150 Y CB 0.816 39.244 38.460 -0.053 0.000 1.284 150 Y HN 0.089 nan 8.280 nan 0.000 0.485 151 V N 0.755 120.841 119.914 0.287 0.000 2.577 151 V HA 0.907 5.027 4.120 0.000 0.000 0.303 151 V C -1.028 175.213 176.094 0.244 0.000 1.042 151 V CA -0.914 61.518 62.300 0.220 0.000 0.872 151 V CB 1.144 33.046 31.823 0.132 0.000 0.998 151 V HN 1.081 nan 8.190 nan 0.000 0.423 152 R N 1.705 122.351 120.500 0.243 0.000 2.892 152 R HA 0.698 5.038 4.340 0.000 0.000 0.265 152 R C -0.387 175.959 176.300 0.075 0.000 1.025 152 R CA -0.817 55.375 56.100 0.155 0.000 0.982 152 R CB 1.049 31.433 30.300 0.140 0.000 1.185 152 R HN 0.847 nan 8.270 nan 0.000 0.484 153 E N 0.535 120.702 120.200 -0.054 0.000 2.290 153 E HA -0.002 4.348 4.350 0.000 0.000 0.277 153 E C -0.443 176.050 176.600 -0.178 0.000 1.035 153 E CA -0.086 56.119 56.400 -0.325 0.000 0.873 153 E CB 0.891 30.366 29.700 -0.374 0.000 1.029 153 E HN 0.701 nan 8.360 nan 0.000 0.419 154 E N 3.053 123.133 120.200 -0.199 0.000 2.115 154 E HA 0.087 4.437 4.350 0.000 0.000 0.213 154 E C -0.518 176.050 176.600 -0.054 0.000 0.936 154 E CA 0.187 56.541 56.400 -0.076 0.000 0.947 154 E CB 0.306 29.984 29.700 -0.037 0.000 1.169 154 E HN 0.359 nan 8.360 nan 0.000 0.497 155 V N 2.519 122.405 119.914 -0.047 0.000 2.406 155 V HA 0.228 4.348 4.120 0.000 0.000 0.272 155 V C -0.504 175.632 176.094 0.070 0.000 1.043 155 V CA -0.192 62.113 62.300 0.009 0.000 0.915 155 V CB 0.697 32.527 31.823 0.012 0.000 0.988 155 V HN 0.319 nan 8.190 nan 0.000 0.466 156 F N 4.070 123.965 119.950 -0.092 0.000 2.363 156 F HA 0.339 4.866 4.527 0.000 0.000 0.366 156 F C 0.636 176.408 175.800 -0.046 0.000 1.083 156 F CA -0.720 57.230 58.000 -0.082 0.000 1.176 156 F CB 0.635 39.584 39.000 -0.085 0.000 1.432 156 F HN 0.505 nan 8.300 nan 0.000 0.482 157 T N 3.148 117.730 114.554 0.047 0.000 2.775 157 T HA -0.031 4.319 4.350 0.000 0.000 0.281 157 T C 0.013 174.555 174.700 -0.263 0.000 0.908 157 T CA 0.001 62.034 62.100 -0.111 0.000 1.123 157 T CB -0.326 68.533 68.868 -0.016 0.000 0.879 157 T HN 0.468 nan 8.240 nan 0.000 0.547 158 N N 3.453 121.830 118.700 -0.538 0.000 2.678 158 N HA 0.148 4.888 4.740 0.000 0.000 0.231 158 N C 0.307 175.665 175.510 -0.252 0.000 1.038 158 N CA -0.560 52.159 53.050 -0.551 0.000 0.932 158 N CB 0.224 38.159 38.487 -0.920 0.000 1.176 158 N HN 0.220 nan 8.380 nan 0.000 0.511 159 N N 1.460 120.080 118.700 -0.134 0.000 2.313 159 N HA 0.107 4.847 4.740 0.000 0.000 0.207 159 N C -0.217 175.261 175.510 -0.054 0.000 1.141 159 N CA -0.079 52.923 53.050 -0.080 0.000 0.830 159 N CB 0.331 38.790 38.487 -0.047 0.000 1.008 159 N HN 0.568 nan 8.380 nan 0.000 0.481 160 A N 0.633 123.419 122.820 -0.057 0.000 2.531 160 A HA 0.238 4.558 4.320 0.000 0.000 0.236 160 A C 0.235 177.802 177.584 -0.028 0.000 1.062 160 A CA 0.508 52.529 52.037 -0.026 0.000 0.760 160 A CB 0.172 19.163 19.000 -0.015 0.000 0.995 160 A HN 0.330 nan 8.150 nan 0.000 0.501 161 D N -1.060 119.330 120.400 -0.015 0.000 2.769 161 D HA 0.349 4.989 4.640 0.000 0.000 0.309 161 D C -0.695 175.600 176.300 -0.008 0.000 1.315 161 D CA 0.236 54.227 54.000 -0.015 0.000 0.780 161 D CB 1.077 41.865 40.800 -0.019 0.000 1.312 161 D HN 0.912 nan 8.370 nan 0.000 0.437 162 V N -0.446 119.463 119.914 -0.008 0.000 2.715 162 V HA 0.682 4.802 4.120 0.000 0.000 0.299 162 V C -0.185 175.907 176.094 -0.004 0.000 1.054 162 V CA -0.289 62.008 62.300 -0.005 0.000 1.077 162 V CB 0.954 32.774 31.823 -0.005 0.000 0.972 162 V HN 0.343 nan 8.190 nan 0.000 0.484 163 V N 3.902 123.815 119.914 -0.002 0.000 2.656 163 V HA 0.806 4.926 4.120 0.000 0.000 0.307 163 V C 0.706 176.800 176.094 -0.001 0.000 1.051 163 V CA -0.018 62.282 62.300 -0.001 0.000 0.893 163 V CB 1.364 33.187 31.823 0.001 0.000 0.999 163 V HN 1.434 nan 8.190 nan 0.000 0.426 164 A N 3.045 125.865 122.820 -0.001 0.000 2.292 164 A HA 0.495 4.815 4.320 0.000 0.000 0.265 164 A C 0.188 177.772 177.584 0.000 0.000 1.133 164 A CA -0.134 51.903 52.037 -0.001 0.000 0.807 164 A CB 0.157 19.156 19.000 -0.001 0.000 1.102 164 A HN 0.887 nan 8.150 nan 0.000 0.502 165 E N -0.727 119.473 120.200 0.000 0.000 2.331 165 E HA 0.356 4.706 4.350 0.000 0.000 0.272 165 E C -0.132 176.469 176.600 0.001 0.000 1.036 165 E CA -0.054 56.346 56.400 0.001 0.000 0.864 165 E CB 0.294 29.994 29.700 0.001 0.000 1.035 165 E HN 0.541 nan 8.360 nan 0.000 0.408 166 K N -0.128 120.273 120.400 0.001 0.000 3.495 166 K HA -0.280 4.040 4.320 0.000 0.000 0.315 166 K C -0.260 176.341 176.600 0.001 0.000 1.301 166 K CA 0.605 56.893 56.287 0.001 0.000 0.985 166 K CB -1.528 30.973 32.500 0.001 0.000 1.244 166 K HN 0.505 nan 8.250 nan 0.000 0.433 167 A N 0.765 123.586 122.820 0.001 0.000 2.259 167 A HA 0.546 4.866 4.320 0.000 0.000 0.278 167 A C -0.027 177.558 177.584 0.002 0.000 1.107 167 A CA -0.516 51.521 52.037 0.001 0.000 0.828 167 A CB 0.504 19.505 19.000 0.000 0.000 1.111 167 A HN 0.225 nan 8.150 nan 0.000 0.498 168 L N 0.366 121.590 121.223 0.002 0.000 2.350 168 L HA 0.368 4.708 4.340 0.000 0.000 0.275 168 L C 0.195 177.067 176.870 0.003 0.000 1.099 168 L CA -0.089 54.753 54.840 0.003 0.000 0.808 168 L CB 0.614 42.675 42.059 0.003 0.000 1.149 168 L HN 0.648 nan 8.230 nan 0.000 0.442 169 K N 4.154 124.557 120.400 0.005 0.000 2.090 169 K HA 0.446 4.766 4.320 0.000 0.000 0.250 169 K C -2.274 174.330 176.600 0.006 0.000 1.004 169 K CA -1.585 54.706 56.287 0.006 0.000 0.919 169 K CB -0.025 32.481 32.500 0.009 0.000 1.045 169 K HN 0.485 nan 8.250 nan 0.000 0.471 170 P HA 0.127 nan 4.420 nan 0.000 0.276 170 P C -0.846 176.461 177.300 0.011 0.000 1.230 170 P CA -0.199 62.903 63.100 0.003 0.000 0.776 170 P CB 0.622 32.320 31.700 -0.003 0.000 0.888 171 E N 1.657 121.865 120.200 0.012 0.000 2.197 171 E HA 0.396 4.746 4.350 0.000 0.000 0.281 171 E C -0.890 175.727 176.600 0.028 0.000 0.995 171 E CA -0.437 55.977 56.400 0.023 0.000 0.808 171 E CB 0.632 30.344 29.700 0.021 0.000 1.093 171 E HN 0.317 nan 8.360 nan 0.000 0.394 172 S N 3.153 118.884 115.700 0.053 0.000 2.536 172 S HA 0.390 4.860 4.470 0.000 0.000 0.298 172 S C -1.206 173.463 174.600 0.116 0.000 1.083 172 S CA -0.782 57.465 58.200 0.080 0.000 0.995 172 S CB 1.705 64.977 63.200 0.119 0.000 1.058 172 S HN 0.630 nan 8.310 nan 0.000 0.488 173 D N 0.579 121.061 120.400 0.136 0.000 2.601 173 D HA 0.648 5.288 4.640 0.000 0.000 0.230 173 D C -1.186 175.233 176.300 0.198 0.000 1.106 173 D CA -0.474 53.610 54.000 0.141 0.000 0.873 173 D CB 1.189 42.045 40.800 0.092 0.000 1.515 173 D HN 0.388 nan 8.370 nan 0.000 0.468 174 I N 0.889 121.557 120.570 0.163 0.000 2.646 174 I HA 0.456 4.626 4.170 0.000 0.000 0.299 174 I C -0.464 175.701 176.117 0.080 0.000 1.036 174 I CA -0.693 60.665 61.300 0.097 0.000 1.074 174 I CB 2.420 40.435 38.000 0.024 0.000 1.258 174 I HN 0.210 nan 8.210 nan 0.000 0.430 175 T N 4.177 118.674 114.554 -0.095 0.000 2.861 175 T HA 0.662 5.012 4.350 0.000 0.000 0.287 175 T C -0.935 173.615 174.700 -0.250 0.000 1.003 175 T CA -0.408 61.681 62.100 -0.019 0.000 0.977 175 T CB 1.170 70.041 68.868 0.005 0.000 0.996 175 T HN 0.147 nan 8.240 nan 0.000 0.448 176 F N 1.423 121.382 119.950 0.015 0.000 2.577 176 F HA 0.724 5.251 4.527 0.000 0.000 0.318 176 F C 0.486 176.292 175.800 0.011 0.000 1.065 176 F CA -0.856 57.151 58.000 0.012 0.000 0.929 176 F CB 2.186 41.186 39.000 -0.000 0.000 1.237 176 F HN 0.566 nan 8.300 nan 0.000 0.468 177 S N 0.877 116.687 115.700 0.183 0.000 2.540 177 S HA 0.463 4.933 4.470 0.000 0.000 0.275 177 S C -1.290 173.351 174.600 0.069 0.000 1.123 177 S CA -1.127 57.132 58.200 0.098 0.000 0.907 177 S CB 2.023 65.257 63.200 0.057 0.000 1.081 177 S HN 0.654 nan 8.310 nan 0.000 0.476 178 K N 2.240 122.648 120.400 0.013 0.000 2.250 178 K HA 0.186 4.506 4.320 0.000 0.000 0.280 178 K C -0.736 175.781 176.600 -0.138 0.000 1.098 178 K CA -0.334 55.921 56.287 -0.054 0.000 0.916 178 K CB 0.372 32.841 32.500 -0.052 0.000 1.209 178 K HN 0.600 nan 8.250 nan 0.000 0.461 179 Q N 2.285 121.913 119.800 -0.286 0.000 2.256 179 Q HA 0.227 4.567 4.340 0.000 0.000 0.254 179 Q C -0.537 175.109 176.000 -0.590 0.000 0.916 179 Q CA -0.105 55.449 55.803 -0.415 0.000 0.932 179 Q CB 1.930 30.408 28.738 -0.434 0.000 1.207 179 Q HN 0.511 nan 8.270 nan 0.000 0.426 180 T N 1.083 115.450 114.554 -0.311 0.000 2.856 180 T HA 0.695 5.045 4.350 0.000 0.000 0.283 180 T C -0.853 173.779 174.700 -0.113 0.000 1.008 180 T CA -0.617 61.350 62.100 -0.222 0.000 0.997 180 T CB 1.464 70.254 68.868 -0.130 0.000 0.992 180 T HN 0.549 nan 8.240 nan 0.000 0.454 181 A N 3.748 126.532 122.820 -0.060 0.000 2.363 181 A HA 0.577 4.897 4.320 0.000 0.000 0.296 181 A C 0.105 177.692 177.584 0.006 0.000 1.237 181 A CA -0.902 51.149 52.037 0.023 0.000 0.773 181 A CB 0.368 19.436 19.000 0.112 0.000 1.153 181 A HN 0.760 nan 8.150 nan 0.000 0.473 182 N N 0.653 119.358 118.700 0.008 0.000 2.444 182 N HA 0.226 4.966 4.740 0.000 0.000 0.255 182 N C -0.342 175.179 175.510 0.018 0.000 1.255 182 N CA -0.031 53.020 53.050 0.003 0.000 0.933 182 N CB 1.418 39.907 38.487 0.002 0.000 1.143 182 N HN 0.314 nan 8.380 nan 0.000 0.453 183 V N 2.665 122.587 119.914 0.013 0.000 2.368 183 V HA 0.123 4.243 4.120 0.000 0.000 0.266 183 V C 0.497 176.604 176.094 0.022 0.000 1.045 183 V CA -0.340 61.975 62.300 0.025 0.000 0.899 183 V CB 0.503 32.339 31.823 0.022 0.000 1.006 183 V HN 0.408 nan 8.190 nan 0.000 0.470 184 K N 2.985 123.400 120.400 0.026 0.000 2.095 184 K HA 0.653 4.973 4.320 0.000 0.000 0.252 184 K C 0.081 176.692 176.600 0.018 0.000 0.977 184 K CA -0.387 55.912 56.287 0.020 0.000 0.900 184 K CB 1.885 34.396 32.500 0.019 0.000 1.060 184 K HN 0.711 nan 8.250 nan 0.000 0.449 185 T N -0.431 114.133 114.554 0.016 0.000 2.885 185 T HA 0.724 5.074 4.350 0.000 0.000 0.285 185 T C 0.331 175.036 174.700 0.009 0.000 1.019 185 T CA -0.789 61.320 62.100 0.015 0.000 1.010 185 T CB 1.147 70.028 68.868 0.021 0.000 1.022 185 T HN 0.357 nan 8.240 nan 0.000 0.466 186 I N 1.190 121.762 120.570 0.002 0.000 2.582 186 I HA 0.780 4.950 4.170 0.000 0.000 0.292 186 I C -0.204 175.907 176.117 -0.010 0.000 1.066 186 I CA -0.917 60.370 61.300 -0.021 0.000 1.053 186 I CB 1.915 39.884 38.000 -0.052 0.000 1.241 186 I HN 1.022 nan 8.210 nan 0.000 0.421 187 A N 4.323 127.138 122.820 -0.009 0.000 2.483 187 A HA 0.859 5.179 4.320 0.000 0.000 0.294 187 A C -1.648 176.028 177.584 0.153 0.000 1.077 187 A CA -0.551 51.531 52.037 0.074 0.000 0.633 187 A CB 1.729 20.809 19.000 0.133 0.000 1.318 187 A HN 1.002 nan 8.150 nan 0.000 0.455 188 H N -1.779 117.357 119.070 0.110 0.000 3.043 188 H HA 0.615 5.171 4.556 0.000 0.000 0.317 188 H C -1.479 173.952 175.328 0.172 0.000 1.321 188 H CA -0.989 55.117 56.048 0.096 0.000 1.243 188 H CB 0.681 30.428 29.762 -0.024 0.000 1.924 188 H HN 1.338 nan 8.280 nan 0.000 0.527 189 W N 1.123 122.435 121.300 0.020 0.000 2.929 189 W HA 0.733 5.393 4.660 0.000 0.000 0.345 189 W C -1.986 174.481 176.519 -0.086 0.000 1.151 189 W CA -1.413 55.898 57.345 -0.056 0.000 1.111 189 W CB 0.999 30.457 29.460 -0.003 0.000 1.449 189 W HN 0.444 nan 8.180 nan 0.000 0.572 190 V N 1.764 121.745 119.914 0.113 0.000 2.567 190 V HA 0.174 4.294 4.120 0.000 0.000 0.298 190 V C -0.258 175.939 176.094 0.173 0.000 1.047 190 V CA -0.706 61.578 62.300 -0.028 0.000 0.880 190 V CB 1.400 33.172 31.823 -0.085 0.000 1.009 190 V HN 0.600 nan 8.190 nan 0.000 0.429 191 Q N 2.376 122.296 119.800 0.200 0.000 2.288 191 Q HA 0.761 5.101 4.340 0.000 0.000 0.254 191 Q C -0.188 175.879 176.000 0.111 0.000 0.932 191 Q CA -0.167 55.778 55.803 0.235 0.000 0.902 191 Q CB 1.916 30.841 28.738 0.312 0.000 1.203 191 Q HN 0.968 nan 8.270 nan 0.000 0.415 192 A N 1.800 124.679 122.820 0.097 0.000 2.515 192 A HA 0.453 4.773 4.320 0.000 0.000 0.298 192 A C -0.774 176.845 177.584 0.058 0.000 1.059 192 A CA -0.644 51.431 52.037 0.064 0.000 0.698 192 A CB 1.921 20.953 19.000 0.055 0.000 1.289 192 A HN 0.597 nan 8.150 nan 0.000 0.404 193 S N 0.332 116.058 115.700 0.044 0.000 2.549 193 S HA 0.095 4.565 4.470 0.000 0.000 0.286 193 S C 1.305 175.928 174.600 0.037 0.000 1.314 193 S CA 0.075 58.297 58.200 0.037 0.000 1.062 193 S CB 0.327 63.542 63.200 0.026 0.000 0.865 193 S HN 0.776 nan 8.310 nan 0.000 0.498 194 R N 2.493 123.016 120.500 0.039 0.000 2.148 194 R HA -0.089 4.251 4.340 0.000 0.000 0.227 194 R C 1.875 178.193 176.300 0.029 0.000 1.103 194 R CA 1.541 57.665 56.100 0.040 0.000 0.983 194 R CB -0.165 30.163 30.300 0.047 0.000 0.874 194 R HN 0.704 nan 8.270 nan 0.000 0.451 195 Q N -0.336 119.477 119.800 0.022 0.000 2.050 195 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 195 Q C 2.052 178.060 176.000 0.014 0.000 0.980 195 Q CA 1.782 57.594 55.803 0.015 0.000 0.840 195 Q CB -0.103 28.641 28.738 0.010 0.000 0.898 195 Q HN 0.137 nan 8.270 nan 0.000 0.424 196 V N 0.166 120.089 119.914 0.016 0.000 2.490 196 V HA -0.248 3.872 4.120 0.000 0.000 0.250 196 V C 2.017 178.120 176.094 0.016 0.000 1.061 196 V CA 1.342 63.650 62.300 0.013 0.000 1.064 196 V CB -0.515 31.317 31.823 0.015 0.000 0.670 196 V HN 0.409 nan 8.190 nan 0.000 0.461 197 M N -0.340 119.274 119.600 0.024 0.000 2.175 197 M HA -0.102 4.378 4.480 0.000 0.000 0.264 197 M C 1.866 178.180 176.300 0.022 0.000 1.063 197 M CA 1.513 56.830 55.300 0.027 0.000 1.119 197 M CB -1.132 31.489 32.600 0.035 0.000 1.377 197 M HN 0.360 nan 8.290 nan 0.000 0.415 198 D N 0.280 120.692 120.400 0.020 0.000 2.249 198 D HA -0.069 4.571 4.640 0.000 0.000 0.205 198 D C 0.790 177.097 176.300 0.011 0.000 0.962 198 D CA 0.859 54.869 54.000 0.017 0.000 0.860 198 D CB -0.033 40.777 40.800 0.018 0.000 0.955 198 D HN 0.332 nan 8.370 nan 0.000 0.505 199 D N 0.031 120.436 120.400 0.008 0.000 2.325 199 D HA 0.215 4.855 4.640 0.000 0.000 0.225 199 D C 0.113 176.412 176.300 -0.003 0.000 1.096 199 D CA 0.146 54.147 54.000 0.002 0.000 0.844 199 D CB 0.683 41.483 40.800 0.000 0.000 0.925 199 D HN 0.004 nan 8.370 nan 0.000 0.513 200 A N 0.916 123.736 122.820 -0.000 0.000 3.158 200 A HA 0.414 4.734 4.320 0.000 0.000 0.302 200 A C -2.102 175.484 177.584 0.003 0.000 1.162 200 A CA -0.865 51.169 52.037 -0.006 0.000 0.824 200 A CB 0.958 19.950 19.000 -0.013 0.000 1.322 200 A HN -0.175 nan 8.150 nan 0.000 0.510 201 P HA -0.230 nan 4.420 nan 0.000 0.212 201 P C 2.154 179.466 177.300 0.019 0.000 1.178 201 P CA 2.043 65.150 63.100 0.012 0.000 0.915 201 P CB -0.143 31.562 31.700 0.008 0.000 0.788 202 M N -0.810 118.796 119.600 0.011 0.000 2.337 202 M HA -0.118 4.362 4.480 0.000 0.000 0.261 202 M C 1.849 178.178 176.300 0.048 0.000 1.067 202 M CA 1.872 57.185 55.300 0.022 0.000 1.074 202 M CB -2.263 30.338 32.600 0.001 0.000 1.395 202 M HN -0.038 nan 8.290 nan 0.000 0.431 203 L N 1.071 122.314 121.223 0.033 0.000 2.017 203 L HA -0.215 4.125 4.340 0.000 0.000 0.208 203 L C 2.771 179.723 176.870 0.137 0.000 1.073 203 L CA 2.263 57.146 54.840 0.070 0.000 0.745 203 L CB -0.761 41.317 42.059 0.031 0.000 0.894 203 L HN 0.543 nan 8.230 nan 0.000 0.432 204 Q N -0.376 119.475 119.800 0.085 0.000 2.029 204 Q HA -0.291 4.049 4.340 0.000 0.000 0.209 204 Q C 2.223 178.271 176.000 0.079 0.000 0.999 204 Q CA 2.943 58.791 55.803 0.074 0.000 0.857 204 Q CB -0.298 28.469 28.738 0.050 0.000 0.926 204 Q HN 0.777 nan 8.270 nan 0.000 0.415 205 S N -0.896 114.852 115.700 0.079 0.000 2.469 205 S HA -0.193 4.277 4.470 0.000 0.000 0.238 205 S C 1.689 176.343 174.600 0.090 0.000 0.998 205 S CA 1.020 59.261 58.200 0.068 0.000 0.957 205 S CB -0.542 62.693 63.200 0.059 0.000 0.764 205 S HN 0.613 nan 8.310 nan 0.000 0.514 206 Y N 2.381 122.681 120.300 -0.000 0.000 2.176 206 Y HA 0.144 4.694 4.550 0.000 0.000 0.291 206 Y C 1.940 177.838 175.900 -0.003 0.000 1.122 206 Y CA 1.024 59.121 58.100 -0.005 0.000 1.128 206 Y CB -0.469 37.985 38.460 -0.010 0.000 1.005 206 Y HN 0.183 nan 8.280 nan 0.000 0.509 207 I N 0.926 121.511 120.570 0.024 0.000 2.185 207 I HA -0.454 3.716 4.170 0.000 0.000 0.246 207 I C 1.867 177.903 176.117 -0.135 0.000 1.088 207 I CA 1.679 62.936 61.300 -0.072 0.000 1.347 207 I CB -0.720 37.301 38.000 0.035 0.000 1.041 207 I HN 0.357 nan 8.210 nan 0.000 0.415 208 N N 1.373 120.029 118.700 -0.072 0.000 2.043 208 N HA -0.186 4.554 4.740 0.000 0.000 0.193 208 N C 1.559 177.025 175.510 -0.073 0.000 1.037 208 N CA 1.593 54.615 53.050 -0.047 0.000 0.851 208 N CB -0.891 37.589 38.487 -0.013 0.000 1.027 208 N HN 0.385 nan 8.380 nan 0.000 0.422 209 N N 0.842 119.468 118.700 -0.123 0.000 2.149 209 N HA -0.111 4.629 4.740 0.000 0.000 0.188 209 N C 1.334 176.754 175.510 -0.149 0.000 1.019 209 N CA 0.752 53.727 53.050 -0.126 0.000 0.857 209 N CB -0.158 38.234 38.487 -0.159 0.000 0.997 209 N HN 0.180 nan 8.380 nan 0.000 0.426 210 R N 0.319 120.645 120.500 -0.289 0.000 2.313 210 R HA 0.192 4.532 4.340 0.000 0.000 0.199 210 R C 1.683 177.965 176.300 -0.029 0.000 0.958 210 R CA 0.071 56.038 56.100 -0.222 0.000 1.047 210 R CB -0.181 29.876 30.300 -0.405 0.000 0.955 210 R HN 0.347 nan 8.270 nan 0.000 0.481 211 L N -0.925 120.293 121.223 -0.008 0.000 2.349 211 L HA 0.061 4.401 4.340 0.000 0.000 0.200 211 L C 1.922 178.889 176.870 0.161 0.000 1.064 211 L CA 0.147 55.036 54.840 0.080 0.000 0.821 211 L CB -0.245 41.812 42.059 -0.002 0.000 1.027 211 L HN -0.021 nan 8.230 nan 0.000 0.476 212 M N -0.701 118.957 119.600 0.097 0.000 2.149 212 M HA -0.261 4.219 4.480 0.000 0.000 0.261 212 M C 2.263 178.612 176.300 0.082 0.000 1.064 212 M CA 1.903 57.251 55.300 0.080 0.000 1.102 212 M CB -1.180 31.452 32.600 0.054 0.000 1.369 212 M HN 0.213 nan 8.290 nan 0.000 0.408 213 Y N 0.911 121.204 120.300 -0.012 0.000 2.109 213 Y HA -0.048 4.502 4.550 0.000 0.000 0.285 213 Y C 2.432 178.329 175.900 -0.006 0.000 1.131 213 Y CA 1.976 60.064 58.100 -0.020 0.000 1.121 213 Y CB -0.873 37.564 38.460 -0.039 0.000 0.987 213 Y HN 0.241 nan 8.280 nan 0.000 0.495 214 G N 0.822 109.738 108.800 0.194 0.000 2.505 214 G HA2 -0.346 3.614 3.960 0.000 0.000 0.220 214 G HA3 -0.346 3.614 3.960 0.000 0.000 0.220 214 G C 1.711 176.576 174.900 -0.057 0.000 1.145 214 G CA 1.347 46.516 45.100 0.116 0.000 0.761 214 G HN 0.537 nan 8.290 nan 0.000 0.571 215 L N 0.398 121.587 121.223 -0.057 0.000 2.023 215 L HA 0.239 4.579 4.340 0.000 0.000 0.205 215 L C 3.080 179.853 176.870 -0.160 0.000 1.073 215 L CA 1.735 56.469 54.840 -0.177 0.000 0.745 215 L CB -0.357 41.647 42.059 -0.091 0.000 0.900 215 L HN 0.211 nan 8.230 nan 0.000 0.435 216 A N -0.270 122.462 122.820 -0.147 0.000 2.131 216 A HA -0.192 4.128 4.320 0.000 0.000 0.220 216 A C 2.225 179.663 177.584 -0.243 0.000 1.158 216 A CA 1.820 53.755 52.037 -0.170 0.000 0.665 216 A CB -0.842 18.067 19.000 -0.152 0.000 0.795 216 A HN 0.621 nan 8.150 nan 0.000 0.460 217 L N -1.261 119.767 121.223 -0.325 0.000 2.049 217 L HA -0.025 4.315 4.340 0.000 0.000 0.203 217 L C 2.013 178.771 176.870 -0.187 0.000 1.074 217 L CA 1.170 55.813 54.840 -0.329 0.000 0.749 217 L CB -0.189 41.630 42.059 -0.400 0.000 0.907 217 L HN 0.072 nan 8.230 nan 0.000 0.439 218 K N 0.316 120.619 120.400 -0.161 0.000 2.515 218 K HA -0.196 4.124 4.320 0.000 0.000 0.196 218 K C 1.687 178.226 176.600 -0.102 0.000 1.038 218 K CA 0.803 57.019 56.287 -0.119 0.000 0.967 218 K CB -0.073 32.350 32.500 -0.128 0.000 0.780 218 K HN 0.529 nan 8.250 nan 0.000 0.483 219 E N 1.292 121.424 120.200 -0.113 0.000 2.028 219 E HA -0.167 4.183 4.350 0.000 0.000 0.191 219 E C 1.430 177.987 176.600 -0.072 0.000 0.988 219 E CA 1.027 57.374 56.400 -0.087 0.000 0.799 219 E CB 0.193 29.837 29.700 -0.094 0.000 0.755 219 E HN 0.308 nan 8.360 nan 0.000 0.447 220 E N -0.268 119.879 120.200 -0.088 0.000 2.051 220 E HA -0.165 4.185 4.350 0.000 0.000 0.192 220 E C 2.087 178.658 176.600 -0.049 0.000 0.991 220 E CA 0.826 57.184 56.400 -0.070 0.000 0.799 220 E CB -0.333 29.315 29.700 -0.086 0.000 0.748 220 E HN 0.436 nan 8.360 nan 0.000 0.449 221 G N 1.189 109.954 108.800 -0.058 0.000 2.503 221 G HA2 -0.316 3.644 3.960 0.000 0.000 0.221 221 G HA3 -0.316 3.644 3.960 0.000 0.000 0.221 221 G C 1.536 176.422 174.900 -0.024 0.000 1.131 221 G CA 0.844 45.920 45.100 -0.040 0.000 0.756 221 G HN 0.125 nan 8.290 nan 0.000 0.572 222 Q N -0.081 119.704 119.800 -0.025 0.000 2.013 222 Q HA 0.161 4.501 4.340 0.000 0.000 0.195 222 Q C 2.925 178.932 176.000 0.012 0.000 0.974 222 Q CA 0.465 56.264 55.803 -0.007 0.000 0.826 222 Q CB -0.761 27.971 28.738 -0.010 0.000 0.895 222 Q HN 0.498 nan 8.270 nan 0.000 0.448 223 L N 0.573 121.801 121.223 0.007 0.000 2.151 223 L HA -0.234 4.106 4.340 0.000 0.000 0.215 223 L C 2.292 179.194 176.870 0.055 0.000 1.084 223 L CA 0.894 55.751 54.840 0.029 0.000 0.764 223 L CB -0.440 41.619 42.059 0.000 0.000 0.891 223 L HN 0.209 nan 8.230 nan 0.000 0.435 224 L N -0.839 120.402 121.223 0.030 0.000 2.200 224 L HA 0.072 4.412 4.340 0.000 0.000 0.200 224 L C 0.977 177.865 176.870 0.029 0.000 1.072 224 L CA 1.444 56.306 54.840 0.037 0.000 0.787 224 L CB -0.314 41.755 42.059 0.016 0.000 0.957 224 L HN 0.372 nan 8.230 nan 0.000 0.459 225 N N 0.389 119.099 118.700 0.016 0.000 2.541 225 N HA 0.128 4.868 4.740 0.000 0.000 0.297 225 N C 0.399 175.914 175.510 0.010 0.000 1.503 225 N CA 0.011 53.066 53.050 0.010 0.000 0.919 225 N CB 0.835 39.325 38.487 0.004 0.000 1.305 225 N HN 0.093 nan 8.380 nan 0.000 0.501 226 G N 0.668 109.480 108.800 0.020 0.000 2.307 226 G HA2 -0.112 3.848 3.960 0.000 0.000 0.271 226 G HA3 -0.112 3.848 3.960 0.000 0.000 0.271 226 G C 1.012 175.921 174.900 0.014 0.000 1.191 226 G CA -0.087 45.026 45.100 0.023 0.000 1.024 226 G HN 0.131 nan 8.290 nan 0.000 0.441 227 D N 2.847 123.253 120.400 0.009 0.000 2.172 227 D HA -0.159 4.481 4.640 0.000 0.000 0.196 227 D C 2.304 178.608 176.300 0.006 0.000 0.999 227 D CA 2.110 56.113 54.000 0.005 0.000 0.856 227 D CB -0.174 40.629 40.800 0.005 0.000 0.934 227 D HN 0.812 nan 8.370 nan 0.000 0.453 228 G N -1.057 107.751 108.800 0.013 0.000 2.267 228 G HA2 -0.287 3.673 3.960 0.000 0.000 0.257 228 G HA3 -0.287 3.673 3.960 0.000 0.000 0.257 228 G C 0.625 175.532 174.900 0.013 0.000 0.998 228 G CA 0.721 45.830 45.100 0.016 0.000 0.620 228 G HN 0.430 nan 8.290 nan 0.000 0.529 229 T N 2.008 116.567 114.554 0.009 0.000 2.751 229 T HA 0.425 4.775 4.350 0.000 0.000 0.279 229 T C 1.887 176.592 174.700 0.009 0.000 0.941 229 T CA 1.404 63.509 62.100 0.008 0.000 1.192 229 T CB 0.259 69.131 68.868 0.006 0.000 0.883 229 T HN 1.817 nan 8.240 nan 0.000 0.534 230 G N 5.006 113.812 108.800 0.009 0.000 2.987 230 G HA2 -0.416 3.544 3.960 0.000 0.000 0.363 230 G HA3 -0.416 3.544 3.960 0.000 0.000 0.363 230 G C 1.137 176.043 174.900 0.011 0.000 1.224 230 G CA 0.965 46.070 45.100 0.009 0.000 1.042 230 G HN 0.677 nan 8.290 nan 0.000 0.644 231 D N 1.616 122.022 120.400 0.011 0.000 2.103 231 D HA -0.033 4.607 4.640 0.000 0.000 0.199 231 D C 1.158 177.466 176.300 0.013 0.000 0.978 231 D CA 0.595 54.603 54.000 0.012 0.000 0.829 231 D CB -0.346 40.462 40.800 0.013 0.000 0.981 231 D HN 0.392 nan 8.370 nan 0.000 0.464 232 N N 1.513 120.220 118.700 0.012 0.000 2.407 232 N HA -0.014 4.726 4.740 0.000 0.000 0.250 232 N C 0.395 175.917 175.510 0.020 0.000 1.236 232 N CA 0.176 53.233 53.050 0.012 0.000 0.879 232 N CB 1.053 39.545 38.487 0.009 0.000 1.088 232 N HN 0.146 nan 8.380 nan 0.000 0.450 233 L N 0.975 122.212 121.223 0.023 0.000 2.473 233 L HA 0.028 4.369 4.340 0.000 0.000 0.268 233 L C 1.223 178.125 176.870 0.053 0.000 1.215 233 L CA 0.063 54.926 54.840 0.040 0.000 0.823 233 L CB 0.385 42.467 42.059 0.038 0.000 1.099 233 L HN 0.498 nan 8.230 nan 0.000 0.483 234 E N 1.244 121.494 120.200 0.084 0.000 1.924 234 E HA 0.188 4.538 4.350 0.000 0.000 0.261 234 E C 0.116 176.806 176.600 0.151 0.000 1.088 234 E CA -0.461 55.992 56.400 0.089 0.000 0.909 234 E CB 0.495 30.254 29.700 0.099 0.000 1.112 234 E HN 0.691 nan 8.360 nan 0.000 0.425 235 G N 2.549 111.408 108.800 0.097 0.000 2.699 235 G HA2 -0.029 3.931 3.960 0.000 0.000 0.246 235 G HA3 -0.029 3.931 3.960 0.000 0.000 0.246 235 G C 1.032 175.970 174.900 0.062 0.000 1.219 235 G CA -0.489 44.685 45.100 0.124 0.000 0.866 235 G HN 0.586 nan 8.290 nan 0.000 0.572 236 L N 0.300 121.590 121.223 0.111 0.000 1.978 236 L HA -0.238 4.102 4.340 0.000 0.000 0.218 236 L C 2.852 179.676 176.870 -0.077 0.000 1.075 236 L CA 1.809 56.666 54.840 0.029 0.000 0.767 236 L CB -0.472 41.674 42.059 0.146 0.000 0.890 236 L HN 0.469 nan 8.230 nan 0.000 0.434 237 N N -0.095 118.589 118.700 -0.026 0.000 2.094 237 N HA -0.236 4.504 4.740 0.000 0.000 0.191 237 N C 1.757 177.226 175.510 -0.068 0.000 1.023 237 N CA 1.301 54.324 53.050 -0.044 0.000 0.857 237 N CB -0.285 38.190 38.487 -0.019 0.000 1.013 237 N HN 0.156 nan 8.380 nan 0.000 0.426 238 K N 0.510 120.869 120.400 -0.069 0.000 2.097 238 K HA 0.049 4.369 4.320 0.000 0.000 0.205 238 K C 1.691 178.224 176.600 -0.111 0.000 1.050 238 K CA 0.647 56.892 56.287 -0.070 0.000 0.938 238 K CB -0.278 32.193 32.500 -0.049 0.000 0.718 238 K HN -0.020 nan 8.250 nan 0.000 0.442 239 V N 1.039 120.834 119.914 -0.198 0.000 2.302 239 V HA 0.061 4.181 4.120 0.000 0.000 0.243 239 V C 0.943 176.917 176.094 -0.199 0.000 1.036 239 V CA 0.831 62.969 62.300 -0.269 0.000 1.020 239 V CB -0.823 30.617 31.823 -0.638 0.000 0.657 239 V HN 0.434 nan 8.190 nan 0.000 0.453 240 A N 0.877 123.581 122.820 -0.193 0.000 2.616 240 A HA 0.063 4.383 4.320 0.000 0.000 0.234 240 A C 0.676 178.200 177.584 -0.101 0.000 1.024 240 A CA 0.646 52.597 52.037 -0.143 0.000 0.758 240 A CB -0.448 18.478 19.000 -0.123 0.000 0.939 240 A HN 0.459 nan 8.150 nan 0.000 0.510 241 T N 2.630 117.132 114.554 -0.087 0.000 2.870 241 T HA 0.446 4.796 4.350 0.000 0.000 0.300 241 T C 0.850 175.525 174.700 -0.041 0.000 0.989 241 T CA 0.439 62.504 62.100 -0.059 0.000 1.139 241 T CB 0.769 69.605 68.868 -0.052 0.000 0.920 241 T HN 1.169 nan 8.240 nan 0.000 0.537 242 A N 3.129 125.934 122.820 -0.025 0.000 2.466 242 A HA 0.300 4.620 4.320 0.000 0.000 0.238 242 A C -0.104 177.507 177.584 0.046 0.000 1.074 242 A CA -0.411 51.629 52.037 0.006 0.000 0.774 242 A CB -0.195 18.812 19.000 0.011 0.000 1.015 242 A HN 0.837 nan 8.150 nan 0.000 0.498 243 Y N 1.104 121.378 120.300 -0.043 0.000 2.497 243 Y HA 0.195 4.745 4.550 0.000 0.000 0.334 243 Y C 0.328 176.242 175.900 0.025 0.000 1.199 243 Y CA -0.002 58.104 58.100 0.009 0.000 1.425 243 Y CB 0.573 39.071 38.460 0.062 0.000 1.291 243 Y HN 0.676 nan 8.280 nan 0.000 0.562 244 D N 4.144 124.151 120.400 -0.655 0.000 2.352 244 D HA 0.075 4.715 4.640 0.000 0.000 0.245 244 D C 0.682 176.585 176.300 -0.662 0.000 1.224 244 D CA 0.182 53.881 54.000 -0.501 0.000 0.879 244 D CB 1.155 41.747 40.800 -0.348 0.000 1.057 244 D HN 0.816 nan 8.370 nan 0.000 0.491 245 T N 1.164 115.569 114.554 -0.248 0.000 2.849 245 T HA -0.192 4.158 4.350 0.000 0.000 0.270 245 T C 1.990 176.631 174.700 -0.099 0.000 1.066 245 T CA 1.560 63.627 62.100 -0.055 0.000 1.130 245 T CB -0.058 68.833 68.868 0.040 0.000 0.864 245 T HN 0.518 nan 8.240 nan 0.000 0.481 246 S N 2.057 117.671 115.700 -0.143 0.000 2.399 246 S HA -0.031 4.439 4.470 0.000 0.000 0.231 246 S C 2.023 176.525 174.600 -0.163 0.000 1.022 246 S CA 0.725 58.854 58.200 -0.118 0.000 0.983 246 S CB -0.867 62.273 63.200 -0.099 0.000 0.803 246 S HN 0.481 nan 8.310 nan 0.000 0.480 247 L N 1.356 122.427 121.223 -0.253 0.000 2.191 247 L HA -0.036 4.304 4.340 0.000 0.000 0.212 247 L C 0.579 177.146 176.870 -0.505 0.000 1.103 247 L CA 0.472 55.099 54.840 -0.355 0.000 0.769 247 L CB -0.948 40.893 42.059 -0.362 0.000 0.908 247 L HN 0.336 nan 8.230 nan 0.000 0.438 248 N N 1.032 119.581 118.700 -0.252 0.000 2.412 248 N HA 0.152 4.892 4.740 0.000 0.000 0.258 248 N C 0.096 175.547 175.510 -0.098 0.000 1.236 248 N CA 0.452 53.430 53.050 -0.121 0.000 0.882 248 N CB 1.024 39.536 38.487 0.042 0.000 1.066 248 N HN 0.135 nan 8.380 nan 0.000 0.465 249 A N 1.927 124.734 122.820 -0.022 0.000 2.420 249 A HA 0.571 4.891 4.320 0.000 0.000 0.291 249 A C 0.068 177.670 177.584 0.030 0.000 1.228 249 A CA -0.493 51.549 52.037 0.008 0.000 0.933 249 A CB 0.357 19.389 19.000 0.053 0.000 1.428 249 A HN 0.492 nan 8.150 nan 0.000 0.493 250 T N 0.907 115.477 114.554 0.026 0.000 2.728 250 T HA 0.503 4.853 4.350 0.000 0.000 0.296 250 T C 0.619 175.340 174.700 0.034 0.000 0.940 250 T CA 1.010 63.125 62.100 0.025 0.000 1.013 250 T CB 0.336 69.214 68.868 0.016 0.000 0.912 250 T HN 2.028 nan 8.240 nan 0.000 0.484 251 G N 3.684 112.505 108.800 0.035 0.000 2.385 251 G HA2 -0.151 3.809 3.960 0.000 0.000 0.294 251 G HA3 -0.151 3.809 3.960 0.000 0.000 0.294 251 G C -0.738 174.190 174.900 0.046 0.000 1.070 251 G CA -0.735 44.386 45.100 0.036 0.000 1.172 251 G HN 0.678 nan 8.290 nan 0.000 0.516 252 D N 0.124 120.557 120.400 0.055 0.000 2.248 252 D HA 0.657 5.297 4.640 0.000 0.000 0.246 252 D C 1.157 177.487 176.300 0.049 0.000 1.027 252 D CA 0.402 54.441 54.000 0.066 0.000 0.853 252 D CB 1.383 42.249 40.800 0.111 0.000 1.243 252 D HN 0.455 nan 8.370 nan 0.000 0.462 253 T N -1.294 113.293 114.554 0.054 0.000 2.726 253 T HA 0.198 4.548 4.350 0.000 0.000 0.294 253 T C 1.208 175.929 174.700 0.035 0.000 1.013 253 T CA -0.344 61.790 62.100 0.057 0.000 0.996 253 T CB 0.823 69.740 68.868 0.082 0.000 1.016 253 T HN 0.272 nan 8.240 nan 0.000 0.529 254 R N 0.167 120.698 120.500 0.052 0.000 2.148 254 R HA 0.067 4.407 4.340 0.000 0.000 0.223 254 R C 2.743 179.061 176.300 0.031 0.000 1.088 254 R CA 0.964 57.068 56.100 0.006 0.000 0.985 254 R CB -0.741 29.705 30.300 0.243 0.000 0.880 254 R HN 0.799 nan 8.270 nan 0.000 0.451 255 A N 1.468 124.379 122.820 0.151 0.000 1.972 255 A HA -0.178 4.142 4.320 0.000 0.000 0.219 255 A C 1.542 179.309 177.584 0.305 0.000 1.169 255 A CA 1.490 53.706 52.037 0.297 0.000 0.635 255 A CB -0.236 18.962 19.000 0.331 0.000 0.810 255 A HN 0.185 nan 8.150 nan 0.000 0.446 256 D N 0.136 120.608 120.400 0.119 0.000 2.097 256 D HA -0.129 4.511 4.640 0.000 0.000 0.195 256 D C 1.936 178.060 176.300 -0.293 0.000 0.989 256 D CA 1.364 55.298 54.000 -0.109 0.000 0.827 256 D CB -0.277 40.477 40.800 -0.075 0.000 0.966 256 D HN 0.517 nan 8.370 nan 0.000 0.456 257 I N 0.785 121.290 120.570 -0.108 0.000 2.151 257 I HA -0.296 3.874 4.170 0.000 0.000 0.243 257 I C 2.315 178.357 176.117 -0.126 0.000 1.080 257 I CA 0.844 62.087 61.300 -0.095 0.000 1.339 257 I CB -0.208 37.492 38.000 -0.500 0.000 1.039 257 I HN -0.052 nan 8.210 nan 0.000 0.409 258 I N 1.076 121.558 120.570 -0.146 0.000 2.226 258 I HA -0.256 3.914 4.170 0.000 0.000 0.245 258 I C 2.706 178.839 176.117 0.027 0.000 1.100 258 I CA 1.683 62.995 61.300 0.020 0.000 1.374 258 I CB -0.851 37.269 38.000 0.199 0.000 1.057 258 I HN 0.151 nan 8.210 nan 0.000 0.413 259 A N -0.275 122.422 122.820 -0.204 0.000 1.908 259 A HA -0.259 4.061 4.320 0.000 0.000 0.218 259 A C 2.259 179.680 177.584 -0.272 0.000 1.181 259 A CA 1.839 53.471 52.037 -0.675 0.000 0.627 259 A CB -0.930 17.343 19.000 -1.212 0.000 0.818 259 A HN 0.472 nan 8.150 nan 0.000 0.445 260 H N -0.239 118.820 119.070 -0.018 0.000 2.321 260 H HA -0.044 4.512 4.556 0.000 0.000 0.300 260 H C 2.614 178.125 175.328 0.306 0.000 1.087 260 H CA 1.369 57.513 56.048 0.161 0.000 1.319 260 H CB -0.859 29.058 29.762 0.259 0.000 1.379 260 H HN 0.519 nan 8.280 nan 0.000 0.501 261 A N 1.437 124.552 122.820 0.492 0.000 1.859 261 A HA -0.181 4.139 4.320 0.000 0.000 0.217 261 A C 2.724 180.478 177.584 0.283 0.000 1.198 261 A CA 1.853 54.181 52.037 0.485 0.000 0.629 261 A CB -1.055 18.260 19.000 0.526 0.000 0.830 261 A HN 0.326 nan 8.150 nan 0.000 0.446 262 I N -1.726 118.970 120.570 0.211 0.000 2.145 262 I HA -0.341 3.829 4.170 0.000 0.000 0.244 262 I C 2.529 178.718 176.117 0.121 0.000 1.075 262 I CA 2.229 63.618 61.300 0.148 0.000 1.332 262 I CB -0.591 37.470 38.000 0.103 0.000 1.033 262 I HN 0.609 nan 8.210 nan 0.000 0.410 263 Y N 1.702 122.027 120.300 0.041 0.000 2.128 263 Y HA -0.347 4.203 4.550 0.000 0.000 0.284 263 Y C 2.668 178.595 175.900 0.046 0.000 1.154 263 Y CA 2.093 60.210 58.100 0.028 0.000 1.149 263 Y CB -0.679 37.792 38.460 0.019 0.000 0.976 263 Y HN 0.195 nan 8.280 nan 0.000 0.505 264 Q N -0.289 119.379 119.800 -0.220 0.000 2.297 264 Q HA -0.148 4.192 4.340 0.000 0.000 0.208 264 Q C 1.891 177.766 176.000 -0.209 0.000 0.981 264 Q CA 1.874 57.501 55.803 -0.294 0.000 0.876 264 Q CB -0.118 28.591 28.738 -0.049 0.000 0.921 264 Q HN 0.495 nan 8.270 nan 0.000 0.446 265 V N -0.257 119.598 119.914 -0.098 0.000 2.379 265 V HA -0.187 3.933 4.120 0.000 0.000 0.245 265 V C 2.127 178.196 176.094 -0.042 0.000 1.044 265 V CA 1.998 64.282 62.300 -0.026 0.000 1.036 265 V CB -0.771 31.074 31.823 0.038 0.000 0.664 265 V HN 0.392 nan 8.190 nan 0.000 0.453 266 T N -0.366 114.121 114.554 -0.111 0.000 2.849 266 T HA -0.198 4.152 4.350 0.000 0.000 0.270 266 T C 1.510 176.104 174.700 -0.177 0.000 1.066 266 T CA 1.090 63.124 62.100 -0.110 0.000 1.130 266 T CB -0.308 68.516 68.868 -0.072 0.000 0.864 266 T HN 0.529 nan 8.240 nan 0.000 0.481 267 E N 1.119 121.132 120.200 -0.311 0.000 2.482 267 E HA -0.024 4.326 4.350 0.000 0.000 0.200 267 E C 1.363 177.899 176.600 -0.107 0.000 1.147 267 E CA 0.366 56.612 56.400 -0.256 0.000 0.912 267 E CB 0.010 29.502 29.700 -0.346 0.000 0.938 267 E HN 0.575 nan 8.360 nan 0.000 0.519 268 S N -1.359 114.313 115.700 -0.047 0.000 2.820 268 S HA 0.114 4.585 4.470 0.000 0.000 0.265 268 S C 0.112 174.680 174.600 -0.053 0.000 1.043 268 S CA -0.423 57.809 58.200 0.054 0.000 1.245 268 S CB 0.521 63.840 63.200 0.199 0.000 1.187 268 S HN 0.088 nan 8.310 nan 0.000 0.673 269 E N -0.186 119.908 120.200 -0.176 0.000 2.759 269 E HA -0.108 4.242 4.350 0.000 0.000 0.280 269 E C -1.259 174.929 176.600 -0.686 0.000 1.009 269 E CA 0.787 56.956 56.400 -0.385 0.000 0.849 269 E CB -2.359 27.076 29.700 -0.441 0.000 1.415 269 E HN 0.742 nan 8.360 nan 0.000 0.412 270 F N -0.464 119.472 119.950 -0.024 0.000 2.547 270 F HA 0.431 4.958 4.527 0.000 0.000 0.316 270 F C 0.595 176.393 175.800 -0.004 0.000 1.121 270 F CA -0.950 57.042 58.000 -0.013 0.000 0.911 270 F CB 1.949 40.936 39.000 -0.022 0.000 1.179 270 F HN -0.283 nan 8.300 nan 0.000 0.443 271 S N 2.427 118.235 115.700 0.181 0.000 2.510 271 S HA 0.476 4.946 4.470 0.000 0.000 0.279 271 S C 0.197 174.883 174.600 0.143 0.000 1.284 271 S CA -0.710 57.568 58.200 0.129 0.000 1.059 271 S CB 0.726 63.989 63.200 0.105 0.000 0.901 271 S HN 0.701 nan 8.310 nan 0.000 0.491 272 A N 2.939 125.837 122.820 0.130 0.000 2.440 272 A HA 0.404 4.724 4.320 0.000 0.000 0.251 272 A C 1.282 178.965 177.584 0.166 0.000 1.089 272 A CA -0.356 51.767 52.037 0.144 0.000 0.779 272 A CB 0.438 19.530 19.000 0.153 0.000 1.022 272 A HN 0.765 nan 8.150 nan 0.000 0.492 273 S N 1.875 117.702 115.700 0.213 0.000 2.357 273 S HA 0.407 4.877 4.470 0.000 0.000 0.209 273 S C 0.995 175.709 174.600 0.190 0.000 1.023 273 S CA 1.061 59.385 58.200 0.206 0.000 0.933 273 S CB -0.307 63.039 63.200 0.244 0.000 0.897 273 S HN 1.330 nan 8.310 nan 0.000 0.529 274 G N -0.012 108.938 108.800 0.251 0.000 3.042 274 G HA2 0.699 4.659 3.960 0.000 0.000 0.278 274 G HA3 0.699 4.659 3.960 0.000 0.000 0.278 274 G C -1.518 173.465 174.900 0.139 0.000 1.371 274 G CA -0.808 44.337 45.100 0.074 0.000 1.009 274 G HN 0.447 nan 8.290 nan 0.000 0.523 275 I N -0.382 120.193 120.570 0.008 0.000 2.647 275 I HA 0.480 4.650 4.170 0.000 0.000 0.295 275 I C -0.932 175.155 176.117 -0.049 0.000 1.078 275 I CA -1.074 60.277 61.300 0.085 0.000 1.048 275 I CB 2.527 40.608 38.000 0.134 0.000 1.239 275 I HN 0.092 nan 8.210 nan 0.000 0.421 276 V N 6.580 126.515 119.914 0.035 0.000 2.483 276 V HA 0.570 4.690 4.120 0.000 0.000 0.297 276 V C -0.599 175.545 176.094 0.084 0.000 1.027 276 V CA -0.386 61.902 62.300 -0.021 0.000 0.855 276 V CB 1.743 33.528 31.823 -0.064 0.000 0.995 276 V HN 0.418 nan 8.190 nan 0.000 0.424 277 L N 3.216 124.458 121.223 0.032 0.000 2.415 277 L HA 0.567 4.907 4.340 0.000 0.000 0.256 277 L C -0.044 176.845 176.870 0.032 0.000 1.010 277 L CA -0.627 54.258 54.840 0.074 0.000 0.826 277 L CB 1.603 43.731 42.059 0.116 0.000 1.405 277 L HN 0.498 nan 8.230 nan 0.000 0.410 278 N N 1.797 120.509 118.700 0.020 0.000 2.452 278 N HA 0.117 4.857 4.740 0.000 0.000 0.266 278 N C -1.926 173.618 175.510 0.057 0.000 1.175 278 N CA -1.201 51.857 53.050 0.013 0.000 0.945 278 N CB 1.531 40.009 38.487 -0.015 0.000 1.063 278 N HN 0.332 nan 8.380 nan 0.000 0.472 279 P HA -0.269 nan 4.420 nan 0.000 0.222 279 P C 1.311 178.707 177.300 0.160 0.000 1.157 279 P CA 1.707 64.901 63.100 0.156 0.000 0.905 279 P CB 0.099 31.847 31.700 0.080 0.000 0.792 280 R N -0.268 120.269 120.500 0.062 0.000 2.083 280 R HA -0.179 4.161 4.340 0.000 0.000 0.237 280 R C 1.770 178.098 176.300 0.047 0.000 1.137 280 R CA 2.157 58.278 56.100 0.035 0.000 0.951 280 R CB -0.774 29.520 30.300 -0.009 0.000 0.851 280 R HN 0.160 nan 8.270 nan 0.000 0.434 281 D N -0.045 120.351 120.400 -0.007 0.000 2.097 281 D HA -0.251 4.389 4.640 0.000 0.000 0.195 281 D C 1.663 177.957 176.300 -0.009 0.000 0.989 281 D CA 1.247 55.190 54.000 -0.095 0.000 0.827 281 D CB -0.670 39.952 40.800 -0.296 0.000 0.966 281 D HN 0.493 nan 8.370 nan 0.000 0.456 282 W N 1.851 123.099 121.300 -0.086 0.000 2.342 282 W HA -0.279 4.381 4.660 0.000 0.000 0.297 282 W C 2.128 178.605 176.519 -0.070 0.000 1.213 282 W CA 1.543 58.846 57.345 -0.071 0.000 1.251 282 W CB -0.381 29.055 29.460 -0.040 0.000 1.136 282 W HN 0.130 nan 8.180 nan 0.000 0.526 283 H N 1.167 120.052 119.070 -0.309 0.000 2.253 283 H HA -0.194 4.362 4.556 0.000 0.000 0.296 283 H C 2.124 177.199 175.328 -0.421 0.000 1.074 283 H CA 2.828 58.645 56.048 -0.384 0.000 1.263 283 H CB -0.845 28.838 29.762 -0.131 0.000 1.363 283 H HN -0.041 nan 8.280 nan 0.000 0.489 284 N N 0.272 118.799 118.700 -0.289 0.000 2.258 284 N HA -0.158 4.582 4.740 0.000 0.000 0.187 284 N C 2.105 177.394 175.510 -0.368 0.000 1.012 284 N CA 1.546 54.417 53.050 -0.299 0.000 0.870 284 N CB -0.119 38.306 38.487 -0.104 0.000 0.977 284 N HN 0.490 nan 8.380 nan 0.000 0.434 285 I N 0.971 121.292 120.570 -0.416 0.000 2.193 285 I HA -0.176 3.994 4.170 0.000 0.000 0.240 285 I C 2.336 177.967 176.117 -0.810 0.000 1.084 285 I CA 0.763 61.804 61.300 -0.431 0.000 1.365 285 I CB -0.368 37.448 38.000 -0.307 0.000 1.064 285 I HN 0.024 nan 8.210 nan 0.000 0.410 286 A N 0.788 122.841 122.820 -1.279 0.000 2.024 286 A HA -0.106 4.214 4.320 0.000 0.000 0.220 286 A C 1.854 178.835 177.584 -1.005 0.000 1.164 286 A CA 1.202 52.331 52.037 -1.512 0.000 0.643 286 A CB -0.726 17.376 19.000 -1.496 0.000 0.806 286 A HN 0.456 nan 8.150 nan 0.000 0.451 287 L N 0.382 121.101 121.223 -0.841 0.000 2.928 287 L HA 0.290 4.630 4.340 0.000 0.000 0.236 287 L C -0.383 176.258 176.870 -0.382 0.000 1.290 287 L CA -0.405 53.989 54.840 -0.742 0.000 1.099 287 L CB -0.377 41.249 42.059 -0.721 0.000 1.437 287 L HN 0.257 nan 8.230 nan 0.000 0.493 288 L N 1.444 122.545 121.223 -0.203 0.000 2.399 288 L HA 0.402 4.742 4.340 0.000 0.000 0.266 288 L C 0.015 176.970 176.870 0.142 0.000 1.114 288 L CA -0.277 54.566 54.840 0.005 0.000 0.804 288 L CB 1.224 43.332 42.059 0.082 0.000 1.146 288 L HN 0.290 nan 8.230 nan 0.000 0.451 289 K N -0.138 120.343 120.400 0.134 0.000 2.502 289 K HA 0.456 4.776 4.320 0.000 0.000 0.257 289 K C -1.652 174.977 176.600 0.049 0.000 0.938 289 K CA -1.100 55.267 56.287 0.134 0.000 0.819 289 K CB 1.844 34.431 32.500 0.146 0.000 1.333 289 K HN 0.469 nan 8.250 nan 0.000 0.434 290 D N 0.467 120.877 120.400 0.016 0.000 2.371 290 D HA 0.004 4.644 4.640 0.000 0.000 0.242 290 D C 0.479 176.774 176.300 -0.009 0.000 1.218 290 D CA -0.504 53.495 54.000 -0.002 0.000 0.945 290 D CB 0.371 41.161 40.800 -0.018 0.000 1.137 290 D HN 0.455 nan 8.370 nan 0.000 0.464 291 N N 0.132 118.827 118.700 -0.008 0.000 2.430 291 N HA -0.141 4.599 4.740 0.000 0.000 0.186 291 N C 1.123 176.620 175.510 -0.022 0.000 1.032 291 N CA 0.690 53.734 53.050 -0.010 0.000 0.893 291 N CB 0.007 38.490 38.487 -0.006 0.000 0.957 291 N HN 0.486 nan 8.380 nan 0.000 0.442 292 E N -0.347 119.835 120.200 -0.031 0.000 2.028 292 E HA -0.022 4.328 4.350 0.000 0.000 0.190 292 E C 1.546 178.110 176.600 -0.059 0.000 0.984 292 E CA 1.299 57.674 56.400 -0.042 0.000 0.800 292 E CB -0.019 29.654 29.700 -0.045 0.000 0.758 292 E HN 0.482 nan 8.360 nan 0.000 0.448 293 G N 0.061 108.814 108.800 -0.078 0.000 2.977 293 G HA2 -0.123 3.837 3.960 0.000 0.000 0.211 293 G HA3 -0.123 3.837 3.960 0.000 0.000 0.211 293 G C 0.331 175.098 174.900 -0.221 0.000 0.994 293 G CA -0.556 44.470 45.100 -0.124 0.000 0.795 293 G HN -0.068 nan 8.290 nan 0.000 0.518 294 R N 0.321 120.714 120.500 -0.178 0.000 2.694 294 R HA 0.339 4.679 4.340 0.000 0.000 0.268 294 R C -0.381 175.832 176.300 -0.145 0.000 1.061 294 R CA -0.192 55.781 56.100 -0.212 0.000 1.133 294 R CB 0.065 30.298 30.300 -0.112 0.000 1.020 294 R HN 0.377 nan 8.270 nan 0.000 0.475 295 Y N 1.906 122.172 120.300 -0.056 0.000 2.335 295 Y HA 0.002 4.552 4.550 0.000 0.000 0.331 295 Y C 1.938 177.803 175.900 -0.058 0.000 1.094 295 Y CA -0.936 57.128 58.100 -0.059 0.000 1.253 295 Y CB 0.750 39.162 38.460 -0.080 0.000 1.203 295 Y HN 0.330 nan 8.280 nan 0.000 0.508 296 I N 1.811 122.467 120.570 0.144 0.000 2.226 296 I HA -0.281 3.889 4.170 0.000 0.000 0.245 296 I C 1.437 177.440 176.117 -0.190 0.000 1.100 296 I CA 1.591 62.858 61.300 -0.055 0.000 1.374 296 I CB -1.003 36.933 38.000 -0.107 0.000 1.057 296 I HN 0.600 nan 8.210 nan 0.000 0.413 297 F N 0.810 120.684 119.950 -0.126 0.000 2.140 297 F HA 0.330 4.857 4.527 0.000 0.000 0.278 297 F C 1.706 177.437 175.800 -0.116 0.000 1.121 297 F CA 0.580 58.488 58.000 -0.154 0.000 1.139 297 F CB -1.085 37.771 39.000 -0.239 0.000 1.062 297 F HN -0.015 nan 8.300 nan 0.000 0.501 298 G N -0.517 108.322 108.800 0.064 0.000 2.590 298 G HA2 0.499 4.459 3.960 0.000 0.000 0.310 298 G HA3 0.499 4.459 3.960 0.000 0.000 0.310 298 G C -0.471 174.466 174.900 0.061 0.000 1.347 298 G CA -0.525 44.582 45.100 0.011 0.000 0.963 298 G HN 0.453 nan 8.290 nan 0.000 0.494 299 G N 2.242 111.097 108.800 0.091 0.000 2.432 299 G HA2 0.383 4.343 3.960 0.000 0.000 0.239 299 G HA3 0.383 4.343 3.960 0.000 0.000 0.239 299 G C -0.786 174.197 174.900 0.139 0.000 1.291 299 G CA -0.722 44.457 45.100 0.133 0.000 0.863 299 G HN 0.384 nan 8.290 nan 0.000 0.560 300 P HA -0.283 nan 4.420 nan 0.000 0.224 300 P C 1.831 179.189 177.300 0.098 0.000 1.154 300 P CA 1.404 64.604 63.100 0.167 0.000 0.868 300 P CB 0.258 32.036 31.700 0.130 0.000 0.782 301 Q N -1.091 118.753 119.800 0.073 0.000 2.133 301 Q HA -0.069 4.271 4.340 0.000 0.000 0.208 301 Q C 0.624 176.669 176.000 0.075 0.000 0.991 301 Q CA 1.721 57.560 55.803 0.061 0.000 0.867 301 Q CB -0.466 28.299 28.738 0.044 0.000 0.911 301 Q HN 0.266 nan 8.270 nan 0.000 0.417 302 A N -1.853 121.015 122.820 0.080 0.000 2.549 302 A HA 0.521 4.841 4.320 0.000 0.000 0.297 302 A C -1.438 176.216 177.584 0.116 0.000 1.061 302 A CA -0.775 51.329 52.037 0.111 0.000 0.690 302 A CB 0.538 19.593 19.000 0.093 0.000 1.287 302 A HN 0.157 nan 8.150 nan 0.000 0.402 303 F N 1.140 121.095 119.950 0.009 0.000 2.471 303 F HA 0.413 4.940 4.527 0.000 0.000 0.353 303 F C 1.503 177.313 175.800 0.016 0.000 1.113 303 F CA 1.311 59.304 58.000 -0.011 0.000 1.262 303 F CB 1.265 40.261 39.000 -0.006 0.000 1.146 303 F HN 0.610 nan 8.300 nan 0.000 0.578 304 T N 3.039 117.605 114.554 0.020 0.000 2.899 304 T HA 0.287 4.637 4.350 0.000 0.000 0.295 304 T C 0.060 174.904 174.700 0.241 0.000 1.033 304 T CA -0.702 61.463 62.100 0.109 0.000 1.084 304 T CB 0.243 69.156 68.868 0.076 0.000 0.979 304 T HN 0.723 nan 8.240 nan 0.000 0.532 305 S N 3.824 119.651 115.700 0.212 0.000 2.593 305 S HA 0.232 4.702 4.470 0.000 0.000 0.269 305 S C 0.274 175.041 174.600 0.278 0.000 1.334 305 S CA -0.858 57.467 58.200 0.207 0.000 1.015 305 S CB 0.275 63.556 63.200 0.134 0.000 0.912 305 S HN 0.730 nan 8.310 nan 0.000 0.541 306 N N 1.545 120.365 118.700 0.200 0.000 2.971 306 N HA 0.332 5.072 4.740 0.000 0.000 0.294 306 N C -0.937 174.567 175.510 -0.009 0.000 1.210 306 N CA 0.238 53.334 53.050 0.077 0.000 1.157 306 N CB -0.738 37.675 38.487 -0.122 0.000 1.450 306 N HN 0.575 nan 8.380 nan 0.000 0.527 307 I N 1.063 121.710 120.570 0.128 0.000 2.610 307 I HA 0.292 4.462 4.170 0.000 0.000 0.289 307 I C -0.625 175.601 176.117 0.183 0.000 1.163 307 I CA -0.279 61.082 61.300 0.101 0.000 1.044 307 I CB 1.930 39.984 38.000 0.089 0.000 1.251 307 I HN -0.045 nan 8.210 nan 0.000 0.424 308 M N 5.439 125.128 119.600 0.147 0.000 2.259 308 M HA 0.284 4.764 4.480 0.000 0.000 0.304 308 M C -1.124 175.280 176.300 0.174 0.000 1.019 308 M CA -0.255 55.123 55.300 0.130 0.000 0.922 308 M CB 1.707 34.466 32.600 0.264 0.000 1.600 308 M HN 0.655 nan 8.290 nan 0.000 0.433 309 W N 2.387 123.763 121.300 0.127 0.000 5.538 309 W HA -0.208 4.452 4.660 0.000 0.000 0.377 309 W C 1.098 177.663 176.519 0.076 0.000 1.406 309 W CA 0.895 58.289 57.345 0.083 0.000 0.940 309 W CB -2.142 27.370 29.460 0.087 0.000 2.536 309 W HN 1.113 nan 8.180 nan 0.000 1.504 310 G N -0.765 108.150 108.800 0.191 0.000 2.160 310 G HA2 -0.262 3.698 3.960 0.000 0.000 0.251 310 G HA3 -0.262 3.698 3.960 0.000 0.000 0.251 310 G C -0.161 174.823 174.900 0.139 0.000 1.008 310 G CA 0.084 45.271 45.100 0.145 0.000 0.724 310 G HN 0.458 nan 8.290 nan 0.000 0.514 311 L N -0.386 120.929 121.223 0.153 0.000 2.386 311 L HA 0.458 4.798 4.340 0.000 0.000 0.271 311 L C -2.378 174.531 176.870 0.065 0.000 0.993 311 L CA -2.463 52.451 54.840 0.123 0.000 0.819 311 L CB 2.445 44.606 42.059 0.170 0.000 1.294 311 L HN -0.186 nan 8.230 nan 0.000 0.414 312 P HA 0.065 nan 4.420 nan 0.000 0.267 312 P C -0.872 176.365 177.300 -0.105 0.000 1.205 312 P CA -0.101 62.973 63.100 -0.042 0.000 0.765 312 P CB 0.769 32.443 31.700 -0.044 0.000 0.828 313 V N 4.838 124.624 119.914 -0.214 0.000 2.427 313 V HA 0.283 4.403 4.120 0.000 0.000 0.286 313 V C 0.192 176.045 176.094 -0.401 0.000 1.034 313 V CA -0.554 61.526 62.300 -0.368 0.000 0.893 313 V CB 1.904 33.279 31.823 -0.745 0.000 0.982 313 V HN 0.193 nan 8.190 nan 0.000 0.452 314 V N 7.028 126.743 119.914 -0.331 0.000 2.304 314 V HA 0.368 4.488 4.120 0.000 0.000 0.278 314 V C -2.550 173.390 176.094 -0.256 0.000 1.018 314 V CA -1.657 60.475 62.300 -0.280 0.000 0.814 314 V CB 1.529 33.208 31.823 -0.239 0.000 1.021 314 V HN 0.773 nan 8.190 nan 0.000 0.440 315 P HA 0.522 nan 4.420 nan 0.000 0.293 315 P C -0.624 176.624 177.300 -0.087 0.000 1.313 315 P CA -0.124 62.878 63.100 -0.164 0.000 0.787 315 P CB 1.055 32.657 31.700 -0.162 0.000 0.910 316 T N 0.809 115.329 114.554 -0.056 0.000 2.952 316 T HA 0.296 4.646 4.350 0.000 0.000 0.305 316 T C 0.710 175.397 174.700 -0.023 0.000 1.064 316 T CA -0.965 61.109 62.100 -0.043 0.000 1.008 316 T CB 1.888 70.721 68.868 -0.060 0.000 1.078 316 T HN 0.118 nan 8.240 nan 0.000 0.459 317 K N 1.013 121.403 120.400 -0.016 0.000 2.442 317 K HA -0.051 4.269 4.320 0.000 0.000 0.199 317 K C 2.305 178.897 176.600 -0.013 0.000 1.044 317 K CA 0.997 57.278 56.287 -0.009 0.000 0.941 317 K CB -0.251 32.247 32.500 -0.004 0.000 0.759 317 K HN 0.695 nan 8.250 nan 0.000 0.472 318 A N 1.321 124.128 122.820 -0.022 0.000 1.902 318 A HA -0.175 4.145 4.320 0.000 0.000 0.217 318 A C 1.398 178.975 177.584 -0.012 0.000 1.181 318 A CA 0.943 52.965 52.037 -0.024 0.000 0.623 318 A CB -0.236 18.742 19.000 -0.037 0.000 0.818 318 A HN 0.251 nan 8.150 nan 0.000 0.443 319 Q N 0.289 120.083 119.800 -0.009 0.000 2.296 319 Q HA 0.535 4.875 4.340 0.000 0.000 0.262 319 Q C -0.113 175.891 176.000 0.007 0.000 0.981 319 Q CA 0.386 56.193 55.803 0.006 0.000 0.905 319 Q CB 0.662 29.409 28.738 0.016 0.000 1.186 319 Q HN 0.504 nan 8.270 nan 0.000 0.399 320 A N 3.589 126.416 122.820 0.012 0.000 2.425 320 A HA 0.566 4.886 4.320 0.000 0.000 0.242 320 A C -0.069 177.519 177.584 0.006 0.000 1.077 320 A CA 0.106 52.149 52.037 0.010 0.000 0.781 320 A CB -0.048 18.961 19.000 0.015 0.000 1.020 320 A HN 0.986 nan 8.150 nan 0.000 0.494 321 A N 0.396 123.213 122.820 -0.005 0.000 2.498 321 A HA 0.493 4.813 4.320 0.000 0.000 0.239 321 A C 1.648 179.219 177.584 -0.021 0.000 1.068 321 A CA 0.723 52.743 52.037 -0.029 0.000 0.766 321 A CB -0.657 18.328 19.000 -0.025 0.000 1.003 321 A HN 2.755 nan 8.150 nan 0.000 0.497 322 G N 1.389 110.136 108.800 -0.088 0.000 2.205 322 G HA2 -0.215 3.745 3.960 0.000 0.000 0.261 322 G HA3 -0.215 3.745 3.960 0.000 0.000 0.261 322 G C 0.449 175.437 174.900 0.146 0.000 0.980 322 G CA 0.807 45.894 45.100 -0.021 0.000 0.632 322 G HN 1.275 nan 8.290 nan 0.000 0.533 323 T N 0.766 115.391 114.554 0.119 0.000 2.925 323 T HA 0.717 5.067 4.350 0.000 0.000 0.285 323 T C -0.510 174.382 174.700 0.320 0.000 1.021 323 T CA 0.326 62.556 62.100 0.216 0.000 1.042 323 T CB 1.758 70.680 68.868 0.091 0.000 1.037 323 T HN 1.157 nan 8.240 nan 0.000 0.481 324 F N -1.226 118.814 119.950 0.149 0.000 2.641 324 F HA 0.769 5.296 4.527 0.000 0.000 0.308 324 F C -1.033 174.863 175.800 0.160 0.000 1.105 324 F CA -0.932 57.169 58.000 0.169 0.000 0.964 324 F CB 1.057 40.249 39.000 0.320 0.000 1.294 324 F HN 0.417 nan 8.300 nan 0.000 0.442 325 T N 2.636 117.301 114.554 0.185 0.000 2.886 325 T HA 0.753 5.103 4.350 0.000 0.000 0.292 325 T C -1.204 173.720 174.700 0.374 0.000 1.012 325 T CA -0.658 61.534 62.100 0.154 0.000 0.982 325 T CB 1.948 70.941 68.868 0.209 0.000 1.018 325 T HN 0.663 nan 8.240 nan 0.000 0.451 326 V N 0.973 121.079 119.914 0.320 0.000 3.007 326 V HA 1.040 5.160 4.120 0.000 0.000 0.311 326 V C 0.359 176.519 176.094 0.110 0.000 1.120 326 V CA -0.495 62.035 62.300 0.384 0.000 0.980 326 V CB 1.947 33.968 31.823 0.329 0.000 1.033 326 V HN 1.286 nan 8.190 nan 0.000 0.429 327 G N 1.123 109.995 108.800 0.121 0.000 2.343 327 G HA2 0.470 4.430 3.960 0.000 0.000 0.289 327 G HA3 0.470 4.430 3.960 0.000 0.000 0.289 327 G C -0.156 174.681 174.900 -0.105 0.000 1.295 327 G CA -0.071 44.880 45.100 -0.247 0.000 0.869 327 G HN 1.256 nan 8.290 nan 0.000 0.522 328 G N -0.320 108.375 108.800 -0.175 0.000 4.084 328 G HA2 0.479 4.439 3.960 0.000 0.000 0.293 328 G HA3 0.479 4.439 3.960 0.000 0.000 0.293 328 G C 1.016 175.916 174.900 -0.000 0.000 1.303 328 G CA 0.032 45.138 45.100 0.011 0.000 1.289 328 G HN 0.431 nan 8.290 nan 0.000 0.609 329 F N 1.796 121.737 119.950 -0.015 0.000 2.079 329 F HA -0.338 4.189 4.527 0.000 0.000 0.296 329 F C 2.682 178.447 175.800 -0.059 0.000 1.084 329 F CA 1.665 59.642 58.000 -0.039 0.000 1.236 329 F CB -0.294 38.687 39.000 -0.031 0.000 0.984 329 F HN 0.474 nan 8.300 nan 0.000 0.488 330 D N 0.203 120.711 120.400 0.180 0.000 2.280 330 D HA -0.264 4.376 4.640 0.000 0.000 0.206 330 D C 1.796 178.109 176.300 0.022 0.000 0.988 330 D CA 2.095 56.138 54.000 0.070 0.000 0.886 330 D CB -0.391 40.448 40.800 0.066 0.000 0.914 330 D HN 0.528 nan 8.370 nan 0.000 0.473 331 M N -1.439 118.169 119.600 0.013 0.000 2.086 331 M HA 0.316 4.796 4.480 0.000 0.000 0.301 331 M C 1.835 178.110 176.300 -0.042 0.000 1.034 331 M CA 0.506 55.807 55.300 0.001 0.000 1.122 331 M CB 0.282 32.903 32.600 0.036 0.000 1.969 331 M HN -0.050 nan 8.290 nan 0.000 0.670 332 A N 1.575 124.331 122.820 -0.107 0.000 1.940 332 A HA 0.074 4.394 4.320 0.000 0.000 0.219 332 A C 1.011 178.467 177.584 -0.214 0.000 1.176 332 A CA 1.817 53.747 52.037 -0.179 0.000 0.631 332 A CB -0.406 18.445 19.000 -0.249 0.000 0.814 332 A HN 0.577 nan 8.150 nan 0.000 0.446 333 S N -2.098 113.447 115.700 -0.260 0.000 2.569 333 S HA 0.582 5.052 4.470 0.000 0.000 0.280 333 S C -0.799 173.532 174.600 -0.448 0.000 1.111 333 S CA -0.612 57.318 58.200 -0.450 0.000 0.887 333 S CB 1.831 64.820 63.200 -0.352 0.000 1.095 333 S HN 0.511 nan 8.310 nan 0.000 0.476 334 Q N 1.482 120.928 119.800 -0.589 0.000 2.347 334 Q HA 0.625 4.965 4.340 0.000 0.000 0.271 334 Q C -1.847 173.897 176.000 -0.426 0.000 1.064 334 Q CA -0.642 54.871 55.803 -0.483 0.000 0.800 334 Q CB 1.607 30.042 28.738 -0.505 0.000 1.304 334 Q HN 0.507 nan 8.270 nan 0.000 0.438 335 V N 3.719 123.393 119.914 -0.400 0.000 2.406 335 V HA 0.294 4.414 4.120 0.000 0.000 0.272 335 V C -0.961 174.926 176.094 -0.346 0.000 1.043 335 V CA -0.249 61.895 62.300 -0.258 0.000 0.915 335 V CB 0.374 32.092 31.823 -0.175 0.000 0.988 335 V HN 0.686 nan 8.190 nan 0.000 0.466 336 W N 3.147 124.418 121.300 -0.048 0.000 2.294 336 W HA 0.424 5.084 4.660 0.000 0.000 0.314 336 W C 0.217 176.728 176.519 -0.014 0.000 1.044 336 W CA -0.561 56.774 57.345 -0.017 0.000 1.284 336 W CB 0.809 30.272 29.460 0.006 0.000 1.231 336 W HN 0.493 nan 8.180 nan 0.000 0.419 337 D N 2.674 123.179 120.400 0.175 0.000 2.308 337 D HA 0.094 4.734 4.640 0.000 0.000 0.251 337 D C 1.009 177.390 176.300 0.134 0.000 1.127 337 D CA -0.051 54.014 54.000 0.109 0.000 0.876 337 D CB 2.002 42.830 40.800 0.048 0.000 1.176 337 D HN 0.306 nan 8.370 nan 0.000 0.446 338 R N 2.689 123.245 120.500 0.094 0.000 2.084 338 R HA 0.222 4.562 4.340 0.000 0.000 0.209 338 R C 0.148 176.480 176.300 0.053 0.000 1.173 338 R CA 0.671 56.816 56.100 0.075 0.000 1.053 338 R CB 0.352 30.686 30.300 0.058 0.000 0.948 338 R HN 0.461 nan 8.270 nan 0.000 0.460 339 M N 1.698 121.323 119.600 0.042 0.000 2.204 339 M HA 0.321 4.801 4.480 0.000 0.000 0.293 339 M C -1.498 174.818 176.300 0.027 0.000 0.994 339 M CA -0.745 54.574 55.300 0.032 0.000 0.925 339 M CB 1.784 34.400 32.600 0.027 0.000 1.577 339 M HN 0.153 nan 8.290 nan 0.000 0.439 340 D N 2.961 123.375 120.400 0.023 0.000 2.368 340 D HA 0.195 4.835 4.640 0.000 0.000 0.240 340 D C 0.039 176.350 176.300 0.018 0.000 1.169 340 D CA 0.234 54.244 54.000 0.017 0.000 0.906 340 D CB 0.980 41.789 40.800 0.014 0.000 1.187 340 D HN 0.773 nan 8.370 nan 0.000 0.435 341 A N 1.750 124.579 122.820 0.014 0.000 2.548 341 A HA 0.292 4.612 4.320 0.000 0.000 0.247 341 A C 0.194 177.793 177.584 0.026 0.000 1.067 341 A CA 0.392 52.441 52.037 0.020 0.000 0.757 341 A CB 0.027 19.037 19.000 0.016 0.000 0.996 341 A HN 0.443 nan 8.150 nan 0.000 0.504 342 T N 1.530 116.105 114.554 0.034 0.000 2.906 342 T HA 0.558 4.908 4.350 0.000 0.000 0.295 342 T C -0.791 173.935 174.700 0.043 0.000 1.061 342 T CA -0.461 61.659 62.100 0.033 0.000 1.000 342 T CB 1.740 70.625 68.868 0.028 0.000 1.103 342 T HN 0.490 nan 8.240 nan 0.000 0.486 343 V N 2.423 122.359 119.914 0.036 0.000 2.407 343 V HA 0.486 4.606 4.120 0.000 0.000 0.291 343 V C -0.353 175.760 176.094 0.032 0.000 1.018 343 V CA -0.712 61.612 62.300 0.040 0.000 0.842 343 V CB 1.509 33.352 31.823 0.033 0.000 0.996 343 V HN 0.848 nan 8.190 nan 0.000 0.426 344 E N 2.934 123.155 120.200 0.034 0.000 2.277 344 E HA 0.802 5.153 4.350 0.000 0.000 0.266 344 E C -1.479 175.137 176.600 0.026 0.000 0.901 344 E CA -0.768 55.647 56.400 0.024 0.000 0.782 344 E CB 2.930 32.640 29.700 0.017 0.000 1.228 344 E HN 0.433 nan 8.360 nan 0.000 0.424 345 V N 1.156 121.080 119.914 0.017 0.000 2.709 345 V HA 0.538 4.658 4.120 0.000 0.000 0.308 345 V C -0.743 175.353 176.094 0.003 0.000 1.062 345 V CA -0.718 61.593 62.300 0.019 0.000 0.901 345 V CB 1.923 33.760 31.823 0.023 0.000 1.003 345 V HN 0.606 nan 8.190 nan 0.000 0.425 346 S N 3.195 118.895 115.700 0.000 0.000 2.571 346 S HA 0.531 5.001 4.470 0.000 0.000 0.284 346 S C 0.439 175.035 174.600 -0.006 0.000 1.128 346 S CA -0.759 57.430 58.200 -0.018 0.000 0.970 346 S CB 1.608 64.785 63.200 -0.037 0.000 1.039 346 S HN 0.737 nan 8.310 nan 0.000 0.485 347 R N 2.683 123.174 120.500 -0.015 0.000 2.265 347 R HA 0.213 4.553 4.340 0.000 0.000 0.194 347 R C 0.697 177.001 176.300 0.005 0.000 0.931 347 R CA 0.283 56.393 56.100 0.017 0.000 1.032 347 R CB 0.253 30.564 30.300 0.020 0.000 0.980 347 R HN 0.635 nan 8.270 nan 0.000 0.497 348 E N 1.316 121.473 120.200 -0.072 0.000 2.474 348 E HA -0.039 4.311 4.350 0.000 0.000 0.195 348 E C -0.408 176.170 176.600 -0.037 0.000 1.039 348 E CA -0.215 56.122 56.400 -0.104 0.000 0.881 348 E CB 0.144 29.731 29.700 -0.187 0.000 0.970 348 E HN 0.132 nan 8.360 nan 0.000 0.486 349 D N 2.441 122.820 120.400 -0.036 0.000 2.536 349 D HA -0.141 4.499 4.640 0.000 0.000 0.260 349 D C 0.814 177.091 176.300 -0.038 0.000 1.270 349 D CA 0.598 54.564 54.000 -0.057 0.000 0.934 349 D CB 0.126 40.873 40.800 -0.088 0.000 1.129 349 D HN 0.212 nan 8.370 nan 0.000 0.533 350 R N 2.403 122.880 120.500 -0.037 0.000 3.587 350 R HA -0.438 3.902 4.340 0.000 0.000 0.556 350 R C 1.274 177.587 176.300 0.023 0.000 0.241 350 R CA 1.737 57.825 56.100 -0.019 0.000 1.724 350 R CB -1.633 28.637 30.300 -0.049 0.000 0.885 350 R HN 0.472 nan 8.270 nan 0.000 0.613 351 D N 0.196 120.604 120.400 0.014 0.000 2.158 351 D HA -0.176 4.464 4.640 0.000 0.000 0.197 351 D C 1.496 177.831 176.300 0.059 0.000 0.995 351 D CA 2.076 56.095 54.000 0.032 0.000 0.846 351 D CB -0.230 40.581 40.800 0.019 0.000 0.941 351 D HN 0.471 nan 8.370 nan 0.000 0.456 352 N N -0.334 118.400 118.700 0.057 0.000 2.150 352 N HA -0.310 4.430 4.740 0.000 0.000 0.196 352 N C 1.538 177.135 175.510 0.146 0.000 0.982 352 N CA 1.674 54.775 53.050 0.086 0.000 0.896 352 N CB -0.925 37.605 38.487 0.071 0.000 1.077 352 N HN 0.379 nan 8.380 nan 0.000 0.621 353 F N 0.860 120.806 119.950 -0.006 0.000 2.045 353 F HA -0.315 4.212 4.527 0.000 0.000 0.297 353 F C 2.067 177.868 175.800 0.000 0.000 1.114 353 F CA 1.422 59.420 58.000 -0.003 0.000 1.207 353 F CB -0.173 38.823 39.000 -0.007 0.000 0.964 353 F HN -0.076 nan 8.300 nan 0.000 0.486 354 V N -0.144 119.715 119.914 -0.091 0.000 2.626 354 V HA -0.267 3.853 4.120 0.000 0.000 0.252 354 V C 1.684 177.703 176.094 -0.126 0.000 1.067 354 V CA 1.917 64.094 62.300 -0.205 0.000 1.081 354 V CB -0.609 31.156 31.823 -0.097 0.000 0.686 354 V HN 0.290 nan 8.190 nan 0.000 0.468 355 K N -0.031 120.341 120.400 -0.047 0.000 2.417 355 K HA 0.172 4.492 4.320 0.000 0.000 0.196 355 K C 0.079 176.672 176.600 -0.013 0.000 1.023 355 K CA -0.128 56.146 56.287 -0.023 0.000 1.122 355 K CB 0.034 32.539 32.500 0.009 0.000 0.850 355 K HN 0.429 nan 8.250 nan 0.000 0.521 356 N N 1.503 120.189 118.700 -0.024 0.000 2.727 356 N HA -0.170 4.570 4.740 0.000 0.000 0.251 356 N C -0.662 174.873 175.510 0.042 0.000 1.040 356 N CA 0.973 54.026 53.050 0.006 0.000 0.712 356 N CB -0.497 37.982 38.487 -0.014 0.000 0.912 356 N HN 0.201 nan 8.380 nan 0.000 0.545 357 M N 0.278 119.918 119.600 0.068 0.000 2.777 357 M HA 0.562 5.043 4.480 0.000 0.000 0.307 357 M C -0.020 176.332 176.300 0.086 0.000 1.228 357 M CA -0.780 54.564 55.300 0.074 0.000 0.871 357 M CB 1.719 34.365 32.600 0.077 0.000 1.721 357 M HN 0.134 nan 8.290 nan 0.000 0.487 358 L N 0.314 121.586 121.223 0.082 0.000 2.438 358 L HA 0.521 4.861 4.340 0.000 0.000 0.270 358 L C -0.925 176.000 176.870 0.092 0.000 0.972 358 L CA 0.210 55.096 54.840 0.076 0.000 0.831 358 L CB 2.054 44.152 42.059 0.066 0.000 1.273 358 L HN 0.686 nan 8.230 nan 0.000 0.405 359 T N 6.144 120.746 114.554 0.080 0.000 2.758 359 T HA 0.594 4.944 4.350 0.000 0.000 0.285 359 T C -0.175 174.584 174.700 0.099 0.000 0.981 359 T CA -0.087 62.080 62.100 0.113 0.000 0.965 359 T CB 0.489 69.377 68.868 0.034 0.000 0.927 359 T HN 0.345 nan 8.240 nan 0.000 0.448 360 I N 4.479 125.131 120.570 0.136 0.000 2.339 360 I HA 0.401 4.571 4.170 0.000 0.000 0.290 360 I C -0.609 175.588 176.117 0.133 0.000 0.994 360 I CA -0.837 60.522 61.300 0.097 0.000 1.191 360 I CB 1.393 39.430 38.000 0.061 0.000 1.343 360 I HN 0.305 nan 8.210 nan 0.000 0.458 361 L N 7.626 128.914 121.223 0.109 0.000 2.322 361 L HA 0.691 5.031 4.340 0.000 0.000 0.269 361 L C -1.022 175.913 176.870 0.110 0.000 1.012 361 L CA -0.266 54.658 54.840 0.140 0.000 0.815 361 L CB 1.861 43.983 42.059 0.105 0.000 1.295 361 L HN 0.755 nan 8.230 nan 0.000 0.438 362 C N 4.561 123.955 119.300 0.156 0.000 2.705 362 C HA 0.707 5.167 4.460 0.000 0.000 0.369 362 C C -0.981 174.116 174.990 0.179 0.000 1.069 362 C CA -0.268 58.842 59.018 0.154 0.000 1.260 362 C CB 0.298 28.140 27.740 0.170 0.000 1.764 362 C HN 0.993 nan 8.230 nan 0.000 0.469 363 E N 3.785 124.049 120.200 0.107 0.000 2.410 363 E HA 0.784 5.134 4.350 0.000 0.000 0.269 363 E C -1.405 175.222 176.600 0.045 0.000 0.937 363 E CA -0.658 55.789 56.400 0.078 0.000 0.793 363 E CB 2.475 32.217 29.700 0.070 0.000 1.314 363 E HN 0.698 nan 8.360 nan 0.000 0.447 364 E N 0.508 120.725 120.200 0.028 0.000 2.363 364 E HA 0.297 4.647 4.350 0.000 0.000 0.281 364 E C -1.470 175.139 176.600 0.016 0.000 0.953 364 E CA -0.720 55.690 56.400 0.017 0.000 0.778 364 E CB 1.909 31.610 29.700 0.002 0.000 1.220 364 E HN 0.472 nan 8.360 nan 0.000 0.431 365 R N 4.075 124.588 120.500 0.021 0.000 2.360 365 R HA 0.536 4.876 4.340 0.000 0.000 0.318 365 R C -0.428 175.893 176.300 0.035 0.000 0.950 365 R CA -0.468 55.648 56.100 0.026 0.000 0.837 365 R CB 1.046 31.364 30.300 0.030 0.000 1.165 365 R HN 0.382 nan 8.270 nan 0.000 0.458 366 L N 0.965 122.209 121.223 0.034 0.000 2.183 366 L HA 0.922 5.262 4.340 0.000 0.000 0.253 366 L C -0.566 176.342 176.870 0.064 0.000 1.048 366 L CA -1.306 53.562 54.840 0.048 0.000 0.890 366 L CB 2.081 44.154 42.059 0.023 0.000 1.476 366 L HN 0.688 nan 8.230 nan 0.000 0.455 367 A N 1.511 124.384 122.820 0.089 0.000 2.508 367 A HA 0.509 4.829 4.320 0.000 0.000 0.297 367 A C -1.844 175.814 177.584 0.125 0.000 1.036 367 A CA -0.336 51.763 52.037 0.104 0.000 0.957 367 A CB 0.991 20.064 19.000 0.121 0.000 1.428 367 A HN 0.408 nan 8.150 nan 0.000 0.393 368 L N 2.748 124.006 121.223 0.057 0.000 2.276 368 L HA 0.816 5.156 4.340 0.000 0.000 0.286 368 L C 0.354 177.197 176.870 -0.045 0.000 1.061 368 L CA 0.170 54.990 54.840 -0.033 0.000 0.807 368 L CB 1.171 43.176 42.059 -0.091 0.000 1.177 368 L HN 1.068 nan 8.230 nan 0.000 0.429 369 A N 4.374 127.140 122.820 -0.090 0.000 2.305 369 A HA 0.559 4.879 4.320 0.000 0.000 0.322 369 A C -0.725 176.616 177.584 -0.405 0.000 1.187 369 A CA -0.471 51.544 52.037 -0.037 0.000 0.825 369 A CB 0.334 19.438 19.000 0.172 0.000 1.164 369 A HN 0.787 nan 8.150 nan 0.000 0.498 370 H N 3.454 122.539 119.070 0.025 0.000 2.530 370 H HA 0.179 4.735 4.556 0.000 0.000 0.246 370 H C -0.079 175.261 175.328 0.021 0.000 1.346 370 H CA -0.210 55.806 56.048 -0.053 0.000 1.424 370 H CB 0.241 30.010 29.762 0.013 0.000 1.445 370 H HN 0.763 nan 8.280 nan 0.000 0.511 371 Y N 1.512 121.732 120.300 -0.133 0.000 2.014 371 Y HA -0.154 4.396 4.550 0.000 0.000 0.270 371 Y C 1.296 177.087 175.900 -0.182 0.000 1.145 371 Y CA 1.104 58.997 58.100 -0.346 0.000 1.106 371 Y CB -0.057 38.193 38.460 -0.350 0.000 0.968 371 Y HN 0.133 nan 8.280 nan 0.000 0.484 372 R N 0.466 120.956 120.500 -0.017 0.000 2.310 372 R HA 0.233 4.573 4.340 0.000 0.000 0.316 372 R C -2.287 173.933 176.300 -0.133 0.000 1.004 372 R CA -1.506 54.517 56.100 -0.128 0.000 0.900 372 R CB 1.081 31.163 30.300 -0.362 0.000 1.152 372 R HN 0.081 nan 8.270 nan 0.000 0.513 373 P HA -0.037 nan 4.420 nan 0.000 0.225 373 P C 0.740 177.976 177.300 -0.107 0.000 1.156 373 P CA 0.876 63.919 63.100 -0.095 0.000 0.787 373 P CB 0.426 32.085 31.700 -0.068 0.000 0.802 374 T N -0.893 113.607 114.554 -0.089 0.000 2.929 374 T HA -0.051 4.299 4.350 0.000 0.000 0.271 374 T C 1.525 176.184 174.700 -0.068 0.000 1.085 374 T CA 1.306 63.373 62.100 -0.055 0.000 1.125 374 T CB -0.497 68.372 68.868 0.003 0.000 0.874 374 T HN 0.078 nan 8.240 nan 0.000 0.494 375 A N 0.829 123.556 122.820 -0.154 0.000 2.577 375 A HA 0.564 4.884 4.320 0.000 0.000 0.280 375 A C 0.312 177.767 177.584 -0.216 0.000 1.331 375 A CA -0.341 51.598 52.037 -0.162 0.000 0.935 375 A CB -0.231 18.584 19.000 -0.308 0.000 1.082 375 A HN 0.498 nan 8.150 nan 0.000 0.525 376 I N 0.520 120.971 120.570 -0.199 0.000 2.548 376 I HA 0.405 4.575 4.170 0.000 0.000 0.287 376 I C -1.146 174.883 176.117 -0.145 0.000 1.103 376 I CA -0.386 60.760 61.300 -0.257 0.000 1.049 376 I CB 2.055 39.873 38.000 -0.302 0.000 1.232 376 I HN 0.051 nan 8.210 nan 0.000 0.429 377 I N 5.958 126.469 120.570 -0.098 0.000 2.530 377 I HA 0.496 4.666 4.170 0.000 0.000 0.297 377 I C -0.436 175.606 176.117 -0.125 0.000 1.011 377 I CA -0.666 60.603 61.300 -0.052 0.000 1.107 377 I CB 2.212 40.243 38.000 0.052 0.000 1.285 377 I HN 0.475 nan 8.210 nan 0.000 0.436 378 K N 3.876 124.165 120.400 -0.184 0.000 2.468 378 K HA 0.809 5.129 4.320 0.000 0.000 0.252 378 K C -1.129 175.226 176.600 -0.408 0.000 0.932 378 K CA -0.434 55.649 56.287 -0.339 0.000 0.794 378 K CB 2.495 34.891 32.500 -0.173 0.000 1.241 378 K HN 0.857 nan 8.250 nan 0.000 0.428 379 G N 0.822 109.122 108.800 -0.834 0.000 2.788 379 G HA2 0.568 4.528 3.960 0.000 0.000 0.293 379 G HA3 0.568 4.528 3.960 0.000 0.000 0.293 379 G C -1.485 173.417 174.900 0.004 0.000 1.392 379 G CA -0.560 44.302 45.100 -0.398 0.000 0.810 379 G HN 0.443 nan 8.290 nan 0.000 0.508 380 T N 0.452 115.188 114.554 0.303 0.000 2.881 380 T HA 0.525 4.875 4.350 0.000 0.000 0.290 380 T C -1.078 173.871 174.700 0.416 0.000 1.000 380 T CA -0.256 62.075 62.100 0.386 0.000 0.978 380 T CB 1.390 70.386 68.868 0.214 0.000 0.997 380 T HN 0.249 nan 8.240 nan 0.000 0.443 381 F N 1.787 121.837 119.950 0.167 0.000 2.459 381 F HA 0.290 4.817 4.527 0.000 0.000 0.346 381 F C 1.338 177.176 175.800 0.063 0.000 1.128 381 F CA -0.593 57.446 58.000 0.065 0.000 1.268 381 F CB 0.612 39.628 39.000 0.026 0.000 1.161 381 F HN 0.394 nan 8.300 nan 0.000 0.583 382 S N 2.184 117.980 115.700 0.161 0.000 2.494 382 S HA 0.203 4.673 4.470 0.000 0.000 0.312 382 S C 0.175 174.852 174.600 0.129 0.000 1.121 382 S CA -0.791 57.480 58.200 0.119 0.000 1.068 382 S CB -0.331 62.911 63.200 0.069 0.000 1.141 382 S HN 0.661 nan 8.310 nan 0.000 0.527 383 S N 0.000 115.776 115.700 0.127 0.000 2.498 383 S HA 0.000 4.470 4.470 0.000 0.000 0.327 383 S CA 0.000 58.261 58.200 0.101 0.000 1.107 383 S CB 0.000 63.252 63.200 0.086 0.000 0.593 383 S HN 0.000 nan 8.310 nan 0.000 0.517