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 1opo_1_A DATA FIRST_RESID 82 DATA SEQUENCE SMTMSKTELL STVKGTTGVI PSFEDWVVSP RNVAVFPQLS LLATNFNKYR DATA SEQUENCE ITALTVKYSP ACSFETNGRV ALGFNDDASD TPPTTKVGFY DLGKHVETAA DATA SEQUENCE QTAKDLVIPV DGKTRFIRDS ASDDAKLVDF GRIVLSTYGF DKADTVVGEL DATA SEQUENCE FIQYTIVLSD PTKTAKISQA SNDKVSDGPT YVVPSVNGNE LQLRVVAAGK DATA SEQUENCE WCIIVRGTVE GGFTKPTLIG PGISGDVDYE SARPIAVCEL VTQMEGQILK DATA SEQUENCE ITKTSAEQPL QWVVYRM 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 82 S HA 0.000 nan 4.470 nan 0.000 0.327 82 S C 0.000 174.605 174.600 0.008 0.000 1.055 82 S CA 0.000 58.267 58.200 0.112 0.000 1.107 82 S CB 0.000 63.244 63.200 0.073 0.000 0.593 83 M N 2.276 121.846 119.600 -0.050 0.000 2.744 83 M HA 0.604 5.084 4.480 0.000 0.000 0.283 83 M C 0.185 176.421 176.300 -0.107 0.000 1.275 83 M CA -0.316 54.950 55.300 -0.056 0.000 0.796 83 M CB 2.069 34.661 32.600 -0.012 0.000 1.739 83 M HN 1.069 nan 8.290 nan 0.000 0.454 84 T N -0.310 114.202 114.554 -0.070 0.000 2.881 84 T HA 0.744 5.094 4.350 0.000 0.000 0.278 84 T C -0.670 174.003 174.700 -0.045 0.000 0.982 84 T CA -0.514 61.544 62.100 -0.070 0.000 0.989 84 T CB 1.498 70.336 68.868 -0.050 0.000 1.058 84 T HN 0.647 nan 8.240 nan 0.000 0.529 85 M N 1.495 121.081 119.600 -0.022 0.000 2.371 85 M HA 0.582 5.062 4.480 0.000 0.000 0.287 85 M C -1.711 174.618 176.300 0.047 0.000 1.149 85 M CA -0.114 55.197 55.300 0.019 0.000 0.929 85 M CB 2.403 35.028 32.600 0.042 0.000 1.683 85 M HN 0.653 nan 8.290 nan 0.000 0.470 86 S N 3.821 119.503 115.700 -0.031 0.000 2.594 86 S HA 0.795 5.265 4.470 0.000 0.000 0.296 86 S C -1.331 173.099 174.600 -0.283 0.000 1.124 86 S CA -0.791 57.310 58.200 -0.165 0.000 1.011 86 S CB 1.469 64.596 63.200 -0.122 0.000 1.016 86 S HN 0.659 nan 8.310 nan 0.000 0.485 87 K N 1.010 121.019 120.400 -0.651 0.000 2.575 87 K HA 0.484 4.804 4.320 0.000 0.000 0.279 87 K C -1.561 174.664 176.600 -0.626 0.000 0.969 87 K CA -0.660 55.329 56.287 -0.497 0.000 0.868 87 K CB 2.195 34.529 32.500 -0.276 0.000 1.457 87 K HN 0.489 nan 8.250 nan 0.000 0.426 88 T N 1.961 116.362 114.554 -0.256 0.000 2.833 88 T HA 0.301 4.651 4.350 0.000 0.000 0.297 88 T C -0.939 173.800 174.700 0.065 0.000 1.015 88 T CA -0.617 61.418 62.100 -0.108 0.000 0.963 88 T CB 0.939 69.754 68.868 -0.090 0.000 0.955 88 T HN 0.363 nan 8.240 nan 0.000 0.449 89 E N 1.484 121.799 120.200 0.193 0.000 2.222 89 E HA 0.479 4.829 4.350 0.000 0.000 0.267 89 E C -0.673 176.085 176.600 0.263 0.000 0.963 89 E CA -1.140 55.407 56.400 0.245 0.000 0.837 89 E CB 1.827 31.700 29.700 0.287 0.000 1.183 89 E HN 0.296 nan 8.360 nan 0.000 0.403 90 L N 2.601 123.923 121.223 0.166 0.000 2.367 90 L HA 0.099 4.439 4.340 0.000 0.000 0.275 90 L C -0.016 176.741 176.870 -0.189 0.000 1.129 90 L CA 0.608 55.358 54.840 -0.149 0.000 0.839 90 L CB 0.415 42.387 42.059 -0.145 0.000 1.133 90 L HN 0.681 nan 8.230 nan 0.000 0.453 91 L N 3.039 124.063 121.223 -0.331 0.000 2.356 91 L HA 0.321 4.661 4.340 0.000 0.000 0.193 91 L C 0.443 177.180 176.870 -0.222 0.000 1.087 91 L CA 0.874 55.536 54.840 -0.297 0.000 0.817 91 L CB 0.365 42.175 42.059 -0.415 0.000 1.035 91 L HN 0.906 nan 8.230 nan 0.000 0.482 92 S N -1.605 113.963 115.700 -0.220 0.000 2.615 92 S HA 0.324 4.794 4.470 0.000 0.000 0.268 92 S C -0.480 174.074 174.600 -0.076 0.000 1.146 92 S CA -0.183 57.986 58.200 -0.051 0.000 0.818 92 S CB 1.288 64.591 63.200 0.172 0.000 1.111 92 S HN 0.275 nan 8.310 nan 0.000 0.465 93 T N -0.716 113.833 114.554 -0.008 0.000 2.927 93 T HA 0.752 5.102 4.350 0.000 0.000 0.281 93 T C -0.477 174.249 174.700 0.044 0.000 0.998 93 T CA -0.681 61.415 62.100 -0.007 0.000 1.019 93 T CB 1.038 69.902 68.868 -0.006 0.000 1.061 93 T HN 1.033 nan 8.240 nan 0.000 0.518 94 V N 2.188 122.134 119.914 0.053 0.000 2.407 94 V HA 0.497 4.617 4.120 0.000 0.000 0.291 94 V C -0.236 175.837 176.094 -0.034 0.000 1.018 94 V CA -0.927 61.402 62.300 0.048 0.000 0.842 94 V CB 1.227 33.140 31.823 0.151 0.000 0.996 94 V HN 0.899 nan 8.190 nan 0.000 0.426 95 K N 2.419 122.752 120.400 -0.112 0.000 2.166 95 K HA 0.725 5.045 4.320 0.000 0.000 0.245 95 K C 0.625 176.974 176.600 -0.418 0.000 0.967 95 K CA -0.330 55.844 56.287 -0.189 0.000 0.863 95 K CB 1.622 34.044 32.500 -0.130 0.000 1.107 95 K HN 0.823 nan 8.250 nan 0.000 0.436 96 G N 0.046 108.519 108.800 -0.545 0.000 2.634 96 G HA2 0.315 4.275 3.960 0.000 0.000 0.255 96 G HA3 0.315 4.275 3.960 0.000 0.000 0.255 96 G C -0.729 173.828 174.900 -0.572 0.000 1.205 96 G CA -0.046 44.411 45.100 -1.071 0.000 0.884 96 G HN 0.379 nan 8.290 nan 0.000 0.549 97 T N -0.192 114.091 114.554 -0.452 0.000 3.032 97 T HA 0.558 4.908 4.350 0.000 0.000 0.312 97 T C 0.237 175.029 174.700 0.154 0.000 1.078 97 T CA -0.389 61.657 62.100 -0.089 0.000 1.028 97 T CB 1.493 70.301 68.868 -0.100 0.000 1.091 97 T HN 0.886 nan 8.240 nan 0.000 0.457 98 T N 0.282 114.894 114.554 0.097 0.000 2.927 98 T HA 0.838 5.188 4.350 0.000 0.000 0.281 98 T C 0.657 175.409 174.700 0.087 0.000 0.998 98 T CA 0.060 62.232 62.100 0.119 0.000 1.019 98 T CB 1.191 70.100 68.868 0.070 0.000 1.061 98 T HN 1.384 nan 8.240 nan 0.000 0.518 99 G N -0.564 108.282 108.800 0.077 0.000 2.756 99 G HA2 -0.088 3.872 3.960 0.000 0.000 0.678 99 G HA3 -0.088 3.872 3.960 0.000 0.000 0.678 99 G C 0.429 175.358 174.900 0.049 0.000 1.349 99 G CA 0.005 45.129 45.100 0.040 0.000 0.847 99 G HN 1.929 nan 8.290 nan 0.000 0.548 100 V N -1.601 118.302 119.914 -0.019 0.000 3.541 100 V HA 0.517 4.637 4.120 0.000 0.000 0.267 100 V C 1.388 177.336 176.094 -0.243 0.000 1.213 100 V CA 1.358 63.602 62.300 -0.094 0.000 1.149 100 V CB -0.188 31.588 31.823 -0.079 0.000 0.822 100 V HN 0.938 nan 8.190 nan 0.000 0.462 101 I N 4.193 124.661 120.570 -0.170 0.000 2.312 101 I HA 0.423 4.593 4.170 0.000 0.000 0.291 101 I C -1.939 174.021 176.117 -0.262 0.000 1.031 101 I CA -2.540 58.633 61.300 -0.212 0.000 1.293 101 I CB 1.532 39.457 38.000 -0.126 0.000 1.403 101 I HN 0.117 nan 8.210 nan 0.000 0.484 102 P HA 0.006 nan 4.420 nan 0.000 0.266 102 P C -0.875 176.008 177.300 -0.696 0.000 1.195 102 P CA -0.114 62.681 63.100 -0.508 0.000 0.768 102 P CB 1.116 32.407 31.700 -0.682 0.000 0.838 103 S N 2.006 117.327 115.700 -0.631 0.000 2.482 103 S HA 0.690 5.160 4.470 0.000 0.000 0.303 103 S C -1.015 173.178 174.600 -0.679 0.000 1.091 103 S CA -0.552 57.324 58.200 -0.541 0.000 1.057 103 S CB -0.100 62.946 63.200 -0.257 0.000 1.031 103 S HN 0.201 nan 8.310 nan 0.000 0.485 104 F N 1.932 121.831 119.950 -0.085 0.000 2.575 104 F HA 0.674 5.201 4.527 0.000 0.000 0.330 104 F C 0.538 176.261 175.800 -0.128 0.000 1.056 104 F CA -0.819 57.127 58.000 -0.091 0.000 0.964 104 F CB 1.427 40.389 39.000 -0.062 0.000 1.258 104 F HN 0.397 nan 8.300 nan 0.000 0.484 105 E N 0.633 120.890 120.200 0.094 0.000 2.335 105 E HA 0.340 4.690 4.350 0.000 0.000 0.280 105 E C -1.969 174.451 176.600 -0.300 0.000 0.918 105 E CA -0.763 55.495 56.400 -0.236 0.000 0.765 105 E CB 2.952 32.436 29.700 -0.360 0.000 1.218 105 E HN 0.723 nan 8.360 nan 0.000 0.425 106 D N 0.064 120.160 120.400 -0.507 0.000 2.552 106 D HA 0.618 5.258 4.640 0.000 0.000 0.239 106 D C -0.814 175.252 176.300 -0.389 0.000 1.139 106 D CA -0.705 53.150 54.000 -0.241 0.000 0.914 106 D CB 1.620 42.380 40.800 -0.067 0.000 1.461 106 D HN 0.237 nan 8.370 nan 0.000 0.462 107 W N 0.506 121.830 121.300 0.040 0.000 3.274 107 W HA 0.431 5.091 4.660 0.000 0.000 0.327 107 W C -1.480 175.069 176.519 0.051 0.000 1.172 107 W CA -1.023 56.339 57.345 0.027 0.000 1.217 107 W CB 2.171 31.636 29.460 0.008 0.000 1.376 107 W HN 0.216 nan 8.180 nan 0.000 0.507 108 V N 3.302 123.381 119.914 0.276 0.000 2.406 108 V HA 0.122 4.242 4.120 0.000 0.000 0.272 108 V C 0.246 176.484 176.094 0.241 0.000 1.043 108 V CA -0.590 61.838 62.300 0.213 0.000 0.915 108 V CB 1.291 33.199 31.823 0.143 0.000 0.988 108 V HN 0.253 nan 8.190 nan 0.000 0.466 109 V N 5.324 125.425 119.914 0.311 0.000 2.397 109 V HA 0.343 4.463 4.120 0.000 0.000 0.262 109 V C 0.454 176.769 176.094 0.368 0.000 1.047 109 V CA 0.559 63.077 62.300 0.364 0.000 1.003 109 V CB 0.717 32.871 31.823 0.552 0.000 1.037 109 V HN 0.910 nan 8.190 nan 0.000 0.480 110 S N 6.791 122.678 115.700 0.311 0.000 2.566 110 S HA 0.506 4.976 4.470 0.000 0.000 0.273 110 S C -1.891 172.795 174.600 0.145 0.000 1.157 110 S CA -1.055 57.228 58.200 0.138 0.000 0.938 110 S CB 2.408 65.665 63.200 0.094 0.000 1.087 110 S HN 0.443 nan 8.310 nan 0.000 0.474 111 P HA -0.072 nan 4.420 nan 0.000 0.222 111 P C 0.764 178.031 177.300 -0.056 0.000 1.142 111 P CA 0.806 63.707 63.100 -0.332 0.000 0.788 111 P CB 0.125 31.453 31.700 -0.621 0.000 0.767 112 R N -0.998 119.496 120.500 -0.011 0.000 2.334 112 R HA 0.109 4.449 4.340 0.000 0.000 0.216 112 R C 0.716 177.073 176.300 0.095 0.000 0.905 112 R CA -0.194 55.931 56.100 0.042 0.000 1.064 112 R CB -0.409 29.898 30.300 0.012 0.000 1.046 112 R HN 0.000 nan 8.270 nan 0.000 0.508 113 N N 0.413 119.200 118.700 0.146 0.000 2.415 113 N HA -0.024 4.716 4.740 0.000 0.000 0.250 113 N C 0.875 176.480 175.510 0.158 0.000 1.127 113 N CA 0.130 53.260 53.050 0.133 0.000 0.945 113 N CB 0.997 39.561 38.487 0.129 0.000 1.196 113 N HN -0.170 nan 8.380 nan 0.000 0.499 114 V N 3.695 123.706 119.914 0.161 0.000 2.380 114 V HA -0.293 3.827 4.120 0.000 0.000 0.251 114 V C 2.324 178.525 176.094 0.178 0.000 1.063 114 V CA 2.253 64.687 62.300 0.224 0.000 1.055 114 V CB -1.151 30.865 31.823 0.321 0.000 0.657 114 V HN 0.776 nan 8.190 nan 0.000 0.455 115 A N -0.489 122.418 122.820 0.144 0.000 1.978 115 A HA -0.143 4.177 4.320 0.000 0.000 0.220 115 A C 2.278 179.876 177.584 0.023 0.000 1.170 115 A CA 2.268 54.393 52.037 0.146 0.000 0.636 115 A CB -0.401 18.737 19.000 0.230 0.000 0.810 115 A HN 0.419 nan 8.150 nan 0.000 0.448 116 V N -2.893 116.943 119.914 -0.129 0.000 3.085 116 V HA 0.162 4.282 4.120 0.000 0.000 0.245 116 V C 0.223 175.885 176.094 -0.720 0.000 1.114 116 V CA 0.604 62.578 62.300 -0.544 0.000 1.108 116 V CB -0.319 31.032 31.823 -0.786 0.000 0.798 116 V HN 0.466 nan 8.190 nan 0.000 0.471 117 F N 0.074 120.024 119.950 0.000 0.000 2.550 117 F HA 0.411 4.939 4.527 0.000 0.000 0.348 117 F C -1.921 173.914 175.800 0.059 0.000 1.219 117 F CA -1.807 56.185 58.000 -0.015 0.000 1.203 117 F CB 1.137 40.061 39.000 -0.126 0.000 1.436 117 F HN 0.001 nan 8.300 nan 0.000 0.541 118 P HA -0.246 nan 4.420 nan 0.000 0.213 118 P C 1.736 179.155 177.300 0.198 0.000 1.170 118 P CA 1.618 64.845 63.100 0.213 0.000 0.902 118 P CB 0.282 32.081 31.700 0.165 0.000 0.789 119 Q N -0.907 119.002 119.800 0.181 0.000 1.994 119 Q HA -0.143 4.198 4.340 0.000 0.000 0.198 119 Q C 2.107 178.195 176.000 0.147 0.000 0.976 119 Q CA 1.056 56.948 55.803 0.147 0.000 0.828 119 Q CB -0.860 27.962 28.738 0.138 0.000 0.894 119 Q HN -0.016 nan 8.270 nan 0.000 0.432 120 L N 1.171 122.487 121.223 0.155 0.000 2.051 120 L HA -0.246 4.094 4.340 0.000 0.000 0.214 120 L C 2.387 179.275 176.870 0.031 0.000 1.076 120 L CA 2.586 57.447 54.840 0.035 0.000 0.758 120 L CB -0.908 41.028 42.059 -0.206 0.000 0.890 120 L HN 0.446 nan 8.230 nan 0.000 0.433 121 S N -0.857 114.916 115.700 0.122 0.000 2.380 121 S HA -0.293 4.177 4.470 0.000 0.000 0.229 121 S C 2.005 176.681 174.600 0.126 0.000 1.043 121 S CA 1.598 59.877 58.200 0.130 0.000 1.038 121 S CB -1.306 62.020 63.200 0.210 0.000 0.872 121 S HN 0.446 nan 8.310 nan 0.000 0.456 122 L N 0.926 122.238 121.223 0.148 0.000 1.989 122 L HA 0.029 4.369 4.340 0.000 0.000 0.211 122 L C 2.350 179.293 176.870 0.121 0.000 1.071 122 L CA 1.581 56.507 54.840 0.142 0.000 0.749 122 L CB -1.059 41.078 42.059 0.129 0.000 0.890 122 L HN 0.282 nan 8.230 nan 0.000 0.431 123 L N 0.169 121.461 121.223 0.115 0.000 2.013 123 L HA -0.170 4.170 4.340 0.000 0.000 0.212 123 L C 2.646 179.650 176.870 0.224 0.000 1.073 123 L CA 2.090 57.023 54.840 0.155 0.000 0.753 123 L CB -1.646 40.488 42.059 0.125 0.000 0.890 123 L HN 0.414 nan 8.230 nan 0.000 0.432 124 A N -1.335 121.569 122.820 0.141 0.000 2.131 124 A HA -0.204 4.116 4.320 0.000 0.000 0.220 124 A C 2.013 179.705 177.584 0.181 0.000 1.158 124 A CA 1.788 53.917 52.037 0.154 0.000 0.665 124 A CB -1.109 17.885 19.000 -0.010 0.000 0.795 124 A HN 0.593 nan 8.150 nan 0.000 0.460 125 T N -3.253 111.378 114.554 0.127 0.000 3.284 125 T HA 0.062 4.412 4.350 0.000 0.000 0.252 125 T C 0.535 175.253 174.700 0.029 0.000 1.144 125 T CA 1.029 63.177 62.100 0.080 0.000 1.021 125 T CB -0.603 68.306 68.868 0.069 0.000 0.984 125 T HN 0.512 nan 8.240 nan 0.000 0.545 126 N N -0.188 118.513 118.700 0.002 0.000 2.197 126 N HA 0.385 5.125 4.740 0.000 0.000 0.228 126 N C -1.100 174.011 175.510 -0.665 0.000 1.212 126 N CA -0.390 52.467 53.050 -0.323 0.000 0.883 126 N CB 0.635 38.847 38.487 -0.458 0.000 1.107 126 N HN 0.381 nan 8.380 nan 0.000 0.519 127 F N -1.213 118.756 119.950 0.032 0.000 2.613 127 F HA 0.394 4.921 4.527 0.000 0.000 0.314 127 F C 0.909 176.751 175.800 0.070 0.000 1.075 127 F CA -1.055 56.970 58.000 0.042 0.000 0.945 127 F CB 1.480 40.498 39.000 0.030 0.000 1.310 127 F HN -0.199 nan 8.300 nan 0.000 0.467 128 N N -0.195 118.682 118.700 0.294 0.000 2.356 128 N HA 0.152 4.892 4.740 0.000 0.000 0.178 128 N C -0.686 174.979 175.510 0.258 0.000 1.075 128 N CA 0.361 53.580 53.050 0.281 0.000 0.889 128 N CB 0.487 39.147 38.487 0.288 0.000 0.999 128 N HN 0.408 nan 8.380 nan 0.000 0.464 129 K N -0.208 120.302 120.400 0.183 0.000 2.480 129 K HA 0.330 4.650 4.320 0.000 0.000 0.258 129 K C -1.702 174.998 176.600 0.166 0.000 0.990 129 K CA -0.843 55.509 56.287 0.108 0.000 0.857 129 K CB 2.047 34.474 32.500 -0.123 0.000 1.384 129 K HN -0.072 nan 8.250 nan 0.000 0.446 130 Y N -1.518 118.734 120.300 -0.080 0.000 2.625 130 Y HA 0.704 5.254 4.550 0.000 0.000 0.338 130 Y C -1.513 174.333 175.900 -0.089 0.000 1.123 130 Y CA -1.286 56.744 58.100 -0.117 0.000 1.046 130 Y CB 1.796 40.180 38.460 -0.127 0.000 1.299 130 Y HN 0.415 nan 8.280 nan 0.000 0.464 131 R N 3.000 123.370 120.500 -0.218 0.000 2.542 131 R HA 0.454 4.794 4.340 0.000 0.000 0.284 131 R C -2.138 174.067 176.300 -0.158 0.000 1.167 131 R CA -0.504 55.430 56.100 -0.278 0.000 1.000 131 R CB 1.423 31.616 30.300 -0.177 0.000 1.229 131 R HN 0.973 nan 8.270 nan 0.000 0.416 132 I N 3.481 123.945 120.570 -0.177 0.000 2.371 132 I HA 0.125 4.295 4.170 0.000 0.000 0.290 132 I C 1.690 177.742 176.117 -0.108 0.000 1.028 132 I CA 0.055 61.244 61.300 -0.185 0.000 1.345 132 I CB 1.962 39.689 38.000 -0.455 0.000 1.407 132 I HN 0.680 nan 8.210 nan 0.000 0.501 133 T N 1.833 116.344 114.554 -0.072 0.000 2.990 133 T HA 0.466 4.816 4.350 0.000 0.000 0.249 133 T C 0.366 175.052 174.700 -0.022 0.000 1.039 133 T CA -0.016 62.063 62.100 -0.034 0.000 1.036 133 T CB 0.478 69.327 68.868 -0.031 0.000 0.994 133 T HN 0.605 nan 8.240 nan 0.000 0.489 134 A N 0.714 123.516 122.820 -0.029 0.000 2.517 134 A HA 0.773 5.093 4.320 0.000 0.000 0.297 134 A C -1.929 175.652 177.584 -0.006 0.000 1.050 134 A CA -0.774 51.255 52.037 -0.013 0.000 0.694 134 A CB 1.740 20.734 19.000 -0.009 0.000 1.277 134 A HN 0.469 nan 8.150 nan 0.000 0.400 135 L N 1.869 123.087 121.223 -0.009 0.000 2.614 135 L HA 0.789 5.129 4.340 0.000 0.000 0.264 135 L C -0.489 176.383 176.870 0.004 0.000 0.940 135 L CA 0.574 55.419 54.840 0.008 0.000 0.903 135 L CB 2.220 44.237 42.059 -0.070 0.000 1.306 135 L HN 1.239 nan 8.230 nan 0.000 0.410 136 T N 2.664 117.239 114.554 0.034 0.000 2.952 136 T HA 0.768 5.118 4.350 0.000 0.000 0.305 136 T C -1.388 173.345 174.700 0.055 0.000 1.064 136 T CA -0.569 61.549 62.100 0.029 0.000 1.008 136 T CB 1.586 70.467 68.868 0.022 0.000 1.078 136 T HN 0.352 nan 8.240 nan 0.000 0.459 137 V N 4.916 124.866 119.914 0.061 0.000 2.398 137 V HA 0.561 4.681 4.120 0.000 0.000 0.286 137 V C -0.079 176.082 176.094 0.112 0.000 1.026 137 V CA -0.753 61.592 62.300 0.075 0.000 0.868 137 V CB 1.311 33.173 31.823 0.064 0.000 0.982 137 V HN 0.980 nan 8.190 nan 0.000 0.443 138 K N 4.705 125.191 120.400 0.143 0.000 2.292 138 K HA 0.583 4.903 4.320 0.000 0.000 0.257 138 K C -1.221 175.532 176.600 0.254 0.000 0.940 138 K CA -0.792 55.599 56.287 0.172 0.000 0.811 138 K CB 2.089 34.655 32.500 0.111 0.000 1.120 138 K HN 0.613 nan 8.250 nan 0.000 0.428 139 Y N 1.483 121.858 120.300 0.124 0.000 2.326 139 Y HA 0.263 4.813 4.550 0.000 0.000 0.337 139 Y C -0.669 175.312 175.900 0.135 0.000 1.023 139 Y CA -0.286 57.891 58.100 0.128 0.000 1.143 139 Y CB 1.576 40.097 38.460 0.101 0.000 1.183 139 Y HN 0.734 nan 8.280 nan 0.000 0.485 140 S N 8.886 124.308 115.700 -0.463 0.000 2.640 140 S HA 0.555 5.025 4.470 0.000 0.000 0.320 140 S C -2.873 171.354 174.600 -0.622 0.000 1.097 140 S CA -1.783 56.182 58.200 -0.391 0.000 1.092 140 S CB 0.813 64.011 63.200 -0.003 0.000 0.988 140 S HN 0.564 nan 8.310 nan 0.000 0.470 141 P HA 0.390 nan 4.420 nan 0.000 0.273 141 P C -0.354 176.887 177.300 -0.099 0.000 1.250 141 P CA -0.184 62.717 63.100 -0.331 0.000 0.793 141 P CB 0.752 32.371 31.700 -0.135 0.000 1.011 142 A N -0.640 122.181 122.820 0.000 0.000 2.574 142 A HA 0.278 4.598 4.320 0.000 0.000 0.246 142 A C 0.281 177.912 177.584 0.079 0.000 1.025 142 A CA -0.107 51.956 52.037 0.043 0.000 1.043 142 A CB -0.729 18.295 19.000 0.039 0.000 1.177 142 A HN 0.644 nan 8.150 nan 0.000 0.526 143 C N -0.687 118.673 119.300 0.100 0.000 2.407 143 C HA 0.885 5.345 4.460 0.000 0.000 0.366 143 C C 0.920 176.012 174.990 0.169 0.000 1.213 143 C CA -0.164 58.928 59.018 0.123 0.000 2.011 143 C CB 0.927 28.747 27.740 0.134 0.000 2.306 143 C HN 0.807 nan 8.230 nan 0.000 0.527 144 S N -0.357 115.444 115.700 0.169 0.000 2.592 144 S HA 0.324 4.794 4.470 0.000 0.000 0.271 144 S C 0.202 174.976 174.600 0.289 0.000 1.326 144 S CA -0.378 57.961 58.200 0.232 0.000 1.024 144 S CB -0.069 63.220 63.200 0.148 0.000 0.921 144 S HN 0.671 nan 8.310 nan 0.000 0.527 145 F N 1.284 121.251 119.950 0.029 0.000 2.722 145 F HA 0.041 4.568 4.527 0.000 0.000 0.298 145 F C 2.012 177.821 175.800 0.015 0.000 1.175 145 F CA 0.425 58.439 58.000 0.024 0.000 1.462 145 F CB 0.047 39.058 39.000 0.018 0.000 1.111 145 F HN 0.701 nan 8.300 nan 0.000 0.592 146 E N -0.487 119.816 120.200 0.173 0.000 2.479 146 E HA -0.019 4.331 4.350 0.000 0.000 0.193 146 E C 1.108 177.733 176.600 0.042 0.000 1.049 146 E CA 0.072 56.527 56.400 0.092 0.000 0.870 146 E CB 0.132 29.878 29.700 0.077 0.000 0.944 146 E HN 0.203 nan 8.360 nan 0.000 0.492 147 T N -0.761 113.814 114.554 0.035 0.000 2.918 147 T HA 0.144 4.494 4.350 0.000 0.000 0.302 147 T C 0.032 174.670 174.700 -0.104 0.000 1.045 147 T CA -0.398 61.701 62.100 -0.001 0.000 1.114 147 T CB 0.888 69.791 68.868 0.058 0.000 0.965 147 T HN -0.095 nan 8.240 nan 0.000 0.540 148 N N 0.366 118.960 118.700 -0.177 0.000 2.384 148 N HA 0.722 5.462 4.740 0.000 0.000 0.301 148 N C -0.305 174.784 175.510 -0.702 0.000 1.133 148 N CA -0.477 52.396 53.050 -0.296 0.000 0.853 148 N CB 1.787 40.160 38.487 -0.190 0.000 1.241 148 N HN 1.192 nan 8.380 nan 0.000 0.502 149 G N 0.423 108.771 108.800 -0.753 0.000 2.317 149 G HA2 0.159 4.119 3.960 0.000 0.000 0.445 149 G HA3 0.159 4.119 3.960 0.000 0.000 0.445 149 G C -1.846 172.592 174.900 -0.769 0.000 1.486 149 G CA -1.043 43.279 45.100 -1.297 0.000 0.991 149 G HN 0.599 nan 8.290 nan 0.000 0.660 150 R N -0.447 119.693 120.500 -0.599 0.000 2.589 150 R HA 0.834 5.174 4.340 0.000 0.000 0.293 150 R C -1.108 175.020 176.300 -0.285 0.000 0.963 150 R CA -0.661 55.175 56.100 -0.442 0.000 0.905 150 R CB 2.033 31.916 30.300 -0.695 0.000 1.144 150 R HN 0.852 nan 8.270 nan 0.000 0.459 151 V N 3.037 122.819 119.914 -0.220 0.000 2.525 151 V HA 0.856 4.976 4.120 0.000 0.000 0.299 151 V C -0.920 175.086 176.094 -0.146 0.000 1.034 151 V CA -0.286 61.881 62.300 -0.221 0.000 0.863 151 V CB 1.531 33.102 31.823 -0.420 0.000 0.999 151 V HN 0.998 nan 8.190 nan 0.000 0.423 152 A N 5.553 128.330 122.820 -0.071 0.000 2.475 152 A HA 0.971 5.291 4.320 0.000 0.000 0.301 152 A C -1.492 176.295 177.584 0.338 0.000 1.059 152 A CA -0.556 51.583 52.037 0.170 0.000 0.710 152 A CB 1.689 20.866 19.000 0.296 0.000 1.288 152 A HN 0.733 nan 8.150 nan 0.000 0.408 153 L N 1.094 122.610 121.223 0.488 0.000 2.362 153 L HA 0.835 5.175 4.340 0.000 0.000 0.271 153 L C 0.426 177.563 176.870 0.445 0.000 1.002 153 L CA -0.620 54.503 54.840 0.473 0.000 0.818 153 L CB 2.511 44.743 42.059 0.289 0.000 1.298 153 L HN 0.931 nan 8.230 nan 0.000 0.420 154 G N 1.155 110.140 108.800 0.307 0.000 2.690 154 G HA2 0.658 4.618 3.960 0.000 0.000 0.293 154 G HA3 0.658 4.618 3.960 0.000 0.000 0.293 154 G C -2.320 172.687 174.900 0.178 0.000 1.399 154 G CA -0.337 44.780 45.100 0.028 0.000 0.890 154 G HN 0.294 nan 8.290 nan 0.000 0.485 155 F N 1.335 121.277 119.950 -0.013 0.000 2.565 155 F HA 0.738 5.265 4.527 0.000 0.000 0.313 155 F C -1.145 174.643 175.800 -0.019 0.000 1.091 155 F CA -1.260 56.756 58.000 0.026 0.000 0.915 155 F CB 2.654 41.695 39.000 0.069 0.000 1.208 155 F HN 0.435 nan 8.300 nan 0.000 0.453 156 N N 3.806 121.854 118.700 -1.086 0.000 2.430 156 N HA 0.193 4.933 4.740 0.000 0.000 0.290 156 N C -0.345 174.457 175.510 -1.181 0.000 1.063 156 N CA -0.625 51.939 53.050 -0.810 0.000 0.883 156 N CB 1.312 39.546 38.487 -0.421 0.000 1.465 156 N HN 0.699 nan 8.380 nan 0.000 0.493 157 D N 0.680 120.603 120.400 -0.795 0.000 2.363 157 D HA -0.067 4.573 4.640 0.000 0.000 0.226 157 D C -0.351 175.778 176.300 -0.284 0.000 1.020 157 D CA 0.286 53.997 54.000 -0.481 0.000 0.892 157 D CB 0.064 40.783 40.800 -0.136 0.000 0.900 157 D HN 0.366 nan 8.370 nan 0.000 0.531 158 D N 0.373 120.614 120.400 -0.264 0.000 2.493 158 D HA 0.363 5.003 4.640 0.000 0.000 0.235 158 D C 1.079 177.294 176.300 -0.142 0.000 1.117 158 D CA -0.504 53.403 54.000 -0.155 0.000 0.930 158 D CB 0.959 41.685 40.800 -0.125 0.000 1.010 158 D HN 0.024 nan 8.370 nan 0.000 0.514 159 A N 2.302 125.062 122.820 -0.099 0.000 2.024 159 A HA -0.135 4.185 4.320 0.000 0.000 0.220 159 A C 2.134 179.694 177.584 -0.042 0.000 1.164 159 A CA 1.195 53.199 52.037 -0.055 0.000 0.643 159 A CB -0.056 18.954 19.000 0.016 0.000 0.806 159 A HN 0.478 nan 8.150 nan 0.000 0.451 160 S N -0.310 115.367 115.700 -0.038 0.000 2.453 160 S HA -0.036 4.434 4.470 0.000 0.000 0.231 160 S C 0.732 175.304 174.600 -0.046 0.000 1.005 160 S CA 0.463 58.645 58.200 -0.031 0.000 0.949 160 S CB -0.312 62.874 63.200 -0.023 0.000 0.774 160 S HN 0.725 nan 8.310 nan 0.000 0.510 161 D N 1.649 122.010 120.400 -0.066 0.000 2.362 161 D HA 0.141 4.781 4.640 0.000 0.000 0.242 161 D C -0.092 176.160 176.300 -0.079 0.000 1.132 161 D CA 0.282 54.238 54.000 -0.072 0.000 0.907 161 D CB 0.693 41.441 40.800 -0.088 0.000 1.195 161 D HN -0.032 nan 8.370 nan 0.000 0.429 162 T N 3.826 118.335 114.554 -0.075 0.000 2.946 162 T HA 0.203 4.553 4.350 0.000 0.000 0.311 162 T C -2.021 172.613 174.700 -0.110 0.000 1.063 162 T CA -0.670 61.381 62.100 -0.080 0.000 1.139 162 T CB 0.654 69.478 68.868 -0.073 0.000 0.994 162 T HN 0.344 nan 8.240 nan 0.000 0.547 163 P HA 0.259 nan 4.420 nan 0.000 0.274 163 P C -2.149 175.013 177.300 -0.230 0.000 1.246 163 P CA -1.306 61.691 63.100 -0.172 0.000 0.795 163 P CB -0.117 31.489 31.700 -0.157 0.000 1.006 164 P HA 0.105 nan 4.420 nan 0.000 0.274 164 P C -0.235 176.784 177.300 -0.469 0.000 1.246 164 P CA 0.171 63.045 63.100 -0.376 0.000 0.795 164 P CB 0.784 32.242 31.700 -0.403 0.000 1.006 165 T N -1.743 112.687 114.554 -0.207 0.000 2.980 165 T HA 0.101 4.451 4.350 0.000 0.000 0.252 165 T C 0.446 175.270 174.700 0.207 0.000 0.962 165 T CA 0.482 62.601 62.100 0.032 0.000 0.932 165 T CB -0.023 68.857 68.868 0.019 0.000 1.188 165 T HN 0.446 nan 8.240 nan 0.000 0.500 166 T N 1.372 115.988 114.554 0.103 0.000 2.943 166 T HA 0.394 4.744 4.350 0.000 0.000 0.284 166 T C 1.016 175.836 174.700 0.200 0.000 1.015 166 T CA -0.733 61.445 62.100 0.129 0.000 1.042 166 T CB 2.561 71.466 68.868 0.062 0.000 1.055 166 T HN -0.038 nan 8.240 nan 0.000 0.500 167 K N 0.731 121.216 120.400 0.142 0.000 2.057 167 K HA -0.106 4.214 4.320 0.000 0.000 0.206 167 K C 2.160 178.868 176.600 0.180 0.000 1.050 167 K CA 1.474 57.832 56.287 0.118 0.000 0.935 167 K CB -0.431 32.072 32.500 0.003 0.000 0.715 167 K HN 0.537 nan 8.250 nan 0.000 0.439 168 V N -1.366 118.644 119.914 0.160 0.000 2.427 168 V HA -0.073 4.047 4.120 0.000 0.000 0.248 168 V C 2.280 178.437 176.094 0.105 0.000 1.051 168 V CA 1.909 64.308 62.300 0.166 0.000 1.048 168 V CB -1.617 30.266 31.823 0.101 0.000 0.666 168 V HN 0.373 nan 8.190 nan 0.000 0.456 169 G N -0.188 108.648 108.800 0.060 0.000 2.476 169 G HA2 -0.340 3.620 3.960 0.000 0.000 0.218 169 G HA3 -0.340 3.620 3.960 0.000 0.000 0.218 169 G C 1.506 176.380 174.900 -0.044 0.000 1.164 169 G CA 1.278 46.374 45.100 -0.006 0.000 0.768 169 G HN 0.581 nan 8.290 nan 0.000 0.560 170 F N 0.413 120.239 119.950 -0.206 0.000 2.075 170 F HA -0.048 4.479 4.527 0.000 0.000 0.297 170 F C 2.487 178.093 175.800 -0.323 0.000 1.113 170 F CA 1.457 59.272 58.000 -0.309 0.000 1.218 170 F CB -0.205 38.599 39.000 -0.327 0.000 0.984 170 F HN 0.219 nan 8.300 nan 0.000 0.472 171 Y N -0.203 120.095 120.300 -0.004 0.000 2.574 171 Y HA -0.151 4.399 4.550 0.000 0.000 0.294 171 Y C 1.587 177.276 175.900 -0.352 0.000 1.142 171 Y CA 0.482 58.330 58.100 -0.420 0.000 1.314 171 Y CB -0.329 38.035 38.460 -0.160 0.000 0.991 171 Y HN 0.052 nan 8.280 nan 0.000 0.555 172 D N -0.019 120.356 120.400 -0.041 0.000 2.340 172 D HA 0.068 4.708 4.640 0.000 0.000 0.220 172 D C 0.518 176.797 176.300 -0.034 0.000 1.039 172 D CA 0.284 54.284 54.000 -0.000 0.000 0.866 172 D CB 0.021 40.827 40.800 0.010 0.000 0.913 172 D HN 0.224 nan 8.370 nan 0.000 0.523 173 L N -0.148 120.999 121.223 -0.126 0.000 2.479 173 L HA 0.110 4.450 4.340 0.000 0.000 0.270 173 L C 2.164 179.039 176.870 0.009 0.000 1.236 173 L CA -0.073 54.694 54.840 -0.123 0.000 0.823 173 L CB 0.495 42.390 42.059 -0.274 0.000 1.098 173 L HN 0.041 nan 8.230 nan 0.000 0.500 174 G N 1.076 109.872 108.800 -0.008 0.000 2.529 174 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 174 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 174 G C 0.597 175.557 174.900 0.100 0.000 1.177 174 G CA 0.787 45.914 45.100 0.045 0.000 0.773 174 G HN 0.594 nan 8.290 nan 0.000 0.573 175 K N -0.354 120.126 120.400 0.132 0.000 2.535 175 K HA 0.482 4.802 4.320 0.000 0.000 0.251 175 K C -1.494 175.204 176.600 0.163 0.000 0.942 175 K CA -0.858 55.502 56.287 0.122 0.000 0.798 175 K CB 1.479 34.053 32.500 0.124 0.000 1.267 175 K HN 0.624 nan 8.250 nan 0.000 0.434 176 H N -0.536 118.568 119.070 0.056 0.000 3.008 176 H HA 0.744 5.300 4.556 0.000 0.000 0.354 176 H C -1.843 173.578 175.328 0.156 0.000 1.252 176 H CA -1.089 55.005 56.048 0.078 0.000 1.117 176 H CB 1.897 31.667 29.762 0.014 0.000 1.857 176 H HN 0.212 nan 8.280 nan 0.000 0.547 177 V N 0.946 121.047 119.914 0.312 0.000 2.888 177 V HA 0.522 4.642 4.120 0.000 0.000 0.309 177 V C -1.542 174.755 176.094 0.338 0.000 1.114 177 V CA -0.491 61.944 62.300 0.226 0.000 0.940 177 V CB 2.072 33.981 31.823 0.143 0.000 1.021 177 V HN 0.989 nan 8.190 nan 0.000 0.426 178 E N 2.506 122.864 120.200 0.262 0.000 2.288 178 E HA 0.845 5.195 4.350 0.000 0.000 0.268 178 E C -0.671 175.992 176.600 0.106 0.000 0.885 178 E CA -0.447 56.092 56.400 0.232 0.000 0.767 178 E CB 2.247 32.102 29.700 0.258 0.000 1.220 178 E HN 0.755 nan 8.360 nan 0.000 0.427 179 T N -0.404 114.174 114.554 0.041 0.000 2.739 179 T HA 0.737 5.087 4.350 0.000 0.000 0.303 179 T C -1.585 173.081 174.700 -0.056 0.000 1.389 179 T CA -0.343 61.761 62.100 0.006 0.000 1.001 179 T CB 0.930 69.822 68.868 0.041 0.000 1.436 179 T HN 0.548 nan 8.240 nan 0.000 0.500 180 A N 0.797 123.588 122.820 -0.049 0.000 2.282 180 A HA 0.794 5.114 4.320 0.000 0.000 0.319 180 A C 1.606 179.167 177.584 -0.039 0.000 1.121 180 A CA 0.200 52.180 52.037 -0.095 0.000 0.836 180 A CB 0.373 19.307 19.000 -0.110 0.000 1.146 180 A HN 1.371 nan 8.150 nan 0.000 0.494 181 A N 0.197 122.986 122.820 -0.052 0.000 1.986 181 A HA -0.183 4.137 4.320 0.000 0.000 0.220 181 A C 1.721 179.388 177.584 0.139 0.000 1.171 181 A CA 2.224 54.338 52.037 0.128 0.000 0.640 181 A CB -0.496 18.601 19.000 0.163 0.000 0.811 181 A HN 0.832 nan 8.150 nan 0.000 0.451 182 Q N -0.700 119.046 119.800 -0.091 0.000 2.398 182 Q HA 0.105 4.445 4.340 0.000 0.000 0.204 182 Q C 0.036 175.885 176.000 -0.251 0.000 0.932 182 Q CA 0.874 56.484 55.803 -0.320 0.000 0.916 182 Q CB 0.033 28.230 28.738 -0.902 0.000 1.024 182 Q HN 0.434 nan 8.270 nan 0.000 0.504 183 T N 1.222 115.735 114.554 -0.068 0.000 2.749 183 T HA 0.632 4.982 4.350 0.000 0.000 0.287 183 T C -0.266 174.533 174.700 0.166 0.000 0.970 183 T CA -0.613 61.492 62.100 0.008 0.000 0.980 183 T CB 1.222 70.083 68.868 -0.011 0.000 0.924 183 T HN 0.264 nan 8.240 nan 0.000 0.456 184 A N 3.562 126.442 122.820 0.100 0.000 2.445 184 A HA 0.646 4.966 4.320 0.000 0.000 0.242 184 A C 0.288 177.977 177.584 0.175 0.000 1.075 184 A CA -0.035 52.078 52.037 0.127 0.000 0.777 184 A CB 0.229 19.243 19.000 0.023 0.000 1.013 184 A HN 0.624 nan 8.150 nan 0.000 0.493 185 K N 0.481 121.024 120.400 0.239 0.000 2.551 185 K HA 0.511 4.831 4.320 0.000 0.000 0.269 185 K C -2.166 174.538 176.600 0.173 0.000 0.949 185 K CA -0.459 55.935 56.287 0.179 0.000 0.849 185 K CB 1.734 34.341 32.500 0.178 0.000 1.411 185 K HN 0.608 nan 8.250 nan 0.000 0.432 186 D N 1.805 122.277 120.400 0.120 0.000 2.498 186 D HA 0.292 4.932 4.640 0.000 0.000 0.247 186 D C -1.138 175.220 176.300 0.096 0.000 1.070 186 D CA -0.454 53.609 54.000 0.105 0.000 0.842 186 D CB 1.761 42.601 40.800 0.067 0.000 1.361 186 D HN 0.303 nan 8.370 nan 0.000 0.484 187 L N 2.909 124.193 121.223 0.102 0.000 2.262 187 L HA 0.396 4.736 4.340 0.000 0.000 0.288 187 L C -1.087 175.816 176.870 0.055 0.000 1.035 187 L CA -0.770 54.126 54.840 0.092 0.000 0.820 187 L CB 1.322 43.457 42.059 0.126 0.000 1.204 187 L HN 0.159 nan 8.230 nan 0.000 0.424 188 V N 7.284 127.218 119.914 0.034 0.000 2.304 188 V HA 0.408 4.528 4.120 0.000 0.000 0.269 188 V C 0.105 176.188 176.094 -0.018 0.000 1.036 188 V CA -0.693 61.613 62.300 0.010 0.000 0.840 188 V CB 0.594 32.424 31.823 0.011 0.000 1.036 188 V HN 0.589 nan 8.190 nan 0.000 0.466 189 I N 9.465 129.995 120.570 -0.068 0.000 2.648 189 I HA 0.307 4.477 4.170 0.000 0.000 0.284 189 I C -1.646 174.416 176.117 -0.092 0.000 1.153 189 I CA -1.794 59.397 61.300 -0.182 0.000 1.426 189 I CB 0.424 38.180 38.000 -0.406 0.000 1.381 189 I HN 0.460 nan 8.210 nan 0.000 0.571 190 P HA 0.342 nan 4.420 nan 0.000 0.276 190 P C -0.807 176.542 177.300 0.081 0.000 1.244 190 P CA -0.299 62.810 63.100 0.016 0.000 0.801 190 P CB 1.711 33.431 31.700 0.034 0.000 1.006 191 V N 1.966 121.943 119.914 0.105 0.000 2.604 191 V HA 0.263 4.383 4.120 0.000 0.000 0.305 191 V C -0.120 176.046 176.094 0.121 0.000 1.043 191 V CA -0.592 61.820 62.300 0.187 0.000 0.888 191 V CB 1.766 33.672 31.823 0.139 0.000 0.995 191 V HN 0.679 nan 8.190 nan 0.000 0.429 192 D N 2.566 123.049 120.400 0.138 0.000 2.193 192 D HA 0.367 5.007 4.640 0.000 0.000 0.249 192 D C 0.977 177.318 176.300 0.068 0.000 1.034 192 D CA -0.490 53.550 54.000 0.067 0.000 0.902 192 D CB 1.935 42.751 40.800 0.028 0.000 1.182 192 D HN 0.566 nan 8.370 nan 0.000 0.436 193 G N 0.301 109.117 108.800 0.027 0.000 3.026 193 G HA2 -0.090 3.870 3.960 0.000 0.000 0.208 193 G HA3 -0.090 3.870 3.960 0.000 0.000 0.208 193 G C 0.653 175.541 174.900 -0.020 0.000 1.169 193 G CA -0.273 44.830 45.100 0.005 0.000 0.788 193 G HN 0.502 nan 8.290 nan 0.000 0.533 194 K N 1.402 121.793 120.400 -0.014 0.000 2.451 194 K HA 0.193 4.513 4.320 0.000 0.000 0.280 194 K C -0.126 176.410 176.600 -0.107 0.000 1.020 194 K CA 0.205 56.466 56.287 -0.044 0.000 1.008 194 K CB 0.210 32.695 32.500 -0.025 0.000 0.917 194 K HN -0.045 nan 8.250 nan 0.000 0.478 195 T N 6.022 120.497 114.554 -0.131 0.000 2.799 195 T HA 0.473 4.823 4.350 0.000 0.000 0.286 195 T C -0.619 173.948 174.700 -0.221 0.000 0.973 195 T CA -0.698 61.280 62.100 -0.204 0.000 1.035 195 T CB 0.552 69.323 68.868 -0.161 0.000 0.932 195 T HN 0.693 nan 8.240 nan 0.000 0.469 196 R N 1.246 121.557 120.500 -0.315 0.000 2.799 196 R HA 0.611 4.951 4.340 0.000 0.000 0.270 196 R C -1.241 175.075 176.300 0.028 0.000 1.010 196 R CA -1.049 54.961 56.100 -0.149 0.000 0.916 196 R CB 0.911 31.181 30.300 -0.051 0.000 1.228 196 R HN 0.306 nan 8.270 nan 0.000 0.469 197 F N 1.825 121.866 119.950 0.152 0.000 2.506 197 F HA 0.197 4.724 4.527 0.000 0.000 0.351 197 F C 1.129 177.103 175.800 0.290 0.000 1.136 197 F CA -0.360 57.752 58.000 0.187 0.000 1.298 197 F CB 0.666 39.738 39.000 0.121 0.000 1.145 197 F HN 0.400 nan 8.300 nan 0.000 0.593 198 I N 3.152 123.992 120.570 0.450 0.000 2.353 198 I HA 0.410 4.580 4.170 0.000 0.000 0.293 198 I C 0.246 176.466 176.117 0.172 0.000 0.992 198 I CA -0.984 60.451 61.300 0.224 0.000 1.268 198 I CB 1.105 39.114 38.000 0.015 0.000 1.387 198 I HN 0.608 nan 8.210 nan 0.000 0.478 199 R N 5.499 126.067 120.500 0.113 0.000 2.481 199 R HA -0.077 4.263 4.340 0.000 0.000 0.291 199 R C -0.066 176.263 176.300 0.049 0.000 0.934 199 R CA 0.587 56.734 56.100 0.078 0.000 1.116 199 R CB 0.345 30.681 30.300 0.061 0.000 0.895 199 R HN 0.748 nan 8.270 nan 0.000 0.410 200 D N 1.015 121.433 120.400 0.030 0.000 2.338 200 D HA 0.021 4.661 4.640 0.000 0.000 0.208 200 D C 0.065 176.365 176.300 -0.001 0.000 0.997 200 D CA 0.976 54.984 54.000 0.012 0.000 0.880 200 D CB 0.412 41.209 40.800 -0.005 0.000 0.980 200 D HN 0.607 nan 8.370 nan 0.000 0.509 201 S N -0.946 114.754 115.700 -0.001 0.000 2.595 201 S HA 0.573 5.043 4.470 0.000 0.000 0.270 201 S C -1.250 173.349 174.600 -0.001 0.000 1.145 201 S CA -0.944 57.252 58.200 -0.007 0.000 0.825 201 S CB 1.647 64.838 63.200 -0.016 0.000 1.107 201 S HN 0.049 nan 8.310 nan 0.000 0.461 202 A N 1.182 124.000 122.820 -0.003 0.000 2.444 202 A HA 0.664 4.984 4.320 0.000 0.000 0.273 202 A C 1.136 178.717 177.584 -0.004 0.000 1.136 202 A CA 0.408 52.445 52.037 0.000 0.000 0.799 202 A CB -1.087 17.911 19.000 -0.003 0.000 1.081 202 A HN 2.372 nan 8.150 nan 0.000 0.509 203 S N 0.532 116.231 115.700 -0.002 0.000 3.220 203 S HA -0.095 4.375 4.470 0.000 0.000 0.182 203 S C -0.318 174.279 174.600 -0.005 0.000 0.843 203 S CA 0.076 58.272 58.200 -0.006 0.000 0.980 203 S CB -1.434 61.758 63.200 -0.013 0.000 0.844 203 S HN 0.596 nan 8.310 nan 0.000 0.645 204 D N 3.205 123.606 120.400 0.001 0.000 2.372 204 D HA 0.344 4.984 4.640 0.000 0.000 0.243 204 D C -0.536 175.777 176.300 0.021 0.000 1.121 204 D CA 0.379 54.384 54.000 0.007 0.000 0.898 204 D CB 0.683 41.495 40.800 0.020 0.000 1.202 204 D HN 0.304 nan 8.370 nan 0.000 0.428 205 D N 0.902 121.318 120.400 0.026 0.000 2.339 205 D HA 0.115 4.755 4.640 0.000 0.000 0.256 205 D C 0.759 177.089 176.300 0.051 0.000 1.214 205 D CA -0.335 53.684 54.000 0.031 0.000 0.877 205 D CB 1.265 42.081 40.800 0.028 0.000 1.111 205 D HN 0.338 nan 8.370 nan 0.000 0.478 206 A N 5.342 128.188 122.820 0.044 0.000 1.948 206 A HA -0.220 4.100 4.320 0.000 0.000 0.220 206 A C 1.914 179.536 177.584 0.064 0.000 1.177 206 A CA 1.354 53.425 52.037 0.058 0.000 0.636 206 A CB -0.223 18.800 19.000 0.038 0.000 0.815 206 A HN 0.660 nan 8.150 nan 0.000 0.449 207 K N -0.906 119.520 120.400 0.043 0.000 2.365 207 K HA 0.141 4.461 4.320 0.000 0.000 0.199 207 K C 1.586 178.221 176.600 0.058 0.000 1.045 207 K CA 0.592 56.900 56.287 0.035 0.000 0.962 207 K CB -0.108 32.400 32.500 0.014 0.000 0.759 207 K HN 0.491 nan 8.250 nan 0.000 0.469 208 L N -0.002 121.269 121.223 0.080 0.000 2.408 208 L HA -0.000 4.340 4.340 0.000 0.000 0.215 208 L C 1.709 178.677 176.870 0.165 0.000 1.081 208 L CA 0.442 55.346 54.840 0.107 0.000 0.840 208 L CB 0.516 42.637 42.059 0.102 0.000 1.002 208 L HN -0.078 nan 8.230 nan 0.000 0.468 209 V N -1.502 118.519 119.914 0.178 0.000 3.048 209 V HA 0.096 4.216 4.120 0.000 0.000 0.241 209 V C 0.076 176.367 176.094 0.329 0.000 1.129 209 V CA 0.282 62.736 62.300 0.258 0.000 1.128 209 V CB 0.452 32.395 31.823 0.201 0.000 0.849 209 V HN 0.224 nan 8.190 nan 0.000 0.475 210 D N -0.658 119.893 120.400 0.252 0.000 2.225 210 D HA 0.198 4.838 4.640 0.000 0.000 0.249 210 D C 0.504 177.016 176.300 0.354 0.000 1.052 210 D CA -0.349 53.832 54.000 0.301 0.000 0.909 210 D CB 1.856 42.776 40.800 0.200 0.000 1.186 210 D HN 0.109 nan 8.370 nan 0.000 0.431 211 F N 0.922 121.062 119.950 0.317 0.000 2.259 211 F HA 0.120 4.647 4.527 -0.000 0.000 0.298 211 F C 1.120 177.117 175.800 0.329 0.000 1.088 211 F CA 1.422 59.614 58.000 0.321 0.000 1.358 211 F CB 0.456 39.686 39.000 0.384 0.000 1.040 211 F HN 0.540 nan 8.300 nan 0.000 0.505 212 G N -0.166 108.817 108.800 0.306 0.000 2.345 212 G HA2 0.259 4.219 3.960 0.000 0.000 0.285 212 G HA3 0.259 4.219 3.960 0.000 0.000 0.285 212 G C -1.711 173.259 174.900 0.116 0.000 1.297 212 G CA -0.890 44.235 45.100 0.042 0.000 0.875 212 G HN 0.272 nan 8.290 nan 0.000 0.506 213 R N -0.496 119.914 120.500 -0.151 0.000 2.621 213 R HA 0.722 5.062 4.340 0.000 0.000 0.284 213 R C -1.140 175.228 176.300 0.114 0.000 0.998 213 R CA -0.829 55.294 56.100 0.037 0.000 0.895 213 R CB 1.484 31.762 30.300 -0.037 0.000 1.195 213 R HN 0.498 nan 8.270 nan 0.000 0.450 214 I N 3.893 124.662 120.570 0.332 0.000 2.460 214 I HA 0.401 4.571 4.170 0.000 0.000 0.298 214 I C -0.601 175.771 176.117 0.425 0.000 0.989 214 I CA -1.086 60.464 61.300 0.417 0.000 1.173 214 I CB 2.112 40.358 38.000 0.410 0.000 1.338 214 I HN 0.279 nan 8.210 nan 0.000 0.456 215 V N 6.364 126.510 119.914 0.387 0.000 2.577 215 V HA 0.383 4.503 4.120 0.000 0.000 0.303 215 V C -0.631 175.786 176.094 0.539 0.000 1.042 215 V CA -0.660 61.885 62.300 0.407 0.000 0.872 215 V CB 2.120 34.118 31.823 0.291 0.000 0.998 215 V HN 0.404 nan 8.190 nan 0.000 0.423 216 L N 3.912 125.429 121.223 0.489 0.000 2.325 216 L HA 0.889 5.229 4.340 0.000 0.000 0.278 216 L C -0.119 176.895 176.870 0.241 0.000 1.023 216 L CA 0.469 55.539 54.840 0.382 0.000 0.811 216 L CB 1.927 44.229 42.059 0.406 0.000 1.249 216 L HN 0.716 nan 8.230 nan 0.000 0.431 217 S N 2.252 117.962 115.700 0.016 0.000 2.547 217 S HA 0.911 5.381 4.470 0.000 0.000 0.281 217 S C -0.893 173.560 174.600 -0.245 0.000 1.118 217 S CA 0.067 58.140 58.200 -0.212 0.000 0.947 217 S CB 1.160 63.945 63.200 -0.692 0.000 1.053 217 S HN 1.014 nan 8.310 nan 0.000 0.482 218 T N 1.373 115.795 114.554 -0.221 0.000 2.883 218 T HA 0.859 5.209 4.350 0.000 0.000 0.301 218 T C -1.210 173.491 174.700 0.002 0.000 1.158 218 T CA -0.726 61.272 62.100 -0.171 0.000 1.007 218 T CB 1.351 70.106 68.868 -0.188 0.000 1.186 218 T HN 1.247 nan 8.240 nan 0.000 0.499 219 Y N -2.394 117.996 120.300 0.150 0.000 2.841 219 Y HA 0.585 5.135 4.550 0.000 0.000 0.373 219 Y C 0.616 176.608 175.900 0.154 0.000 1.170 219 Y CA -0.697 57.467 58.100 0.108 0.000 1.196 219 Y CB 0.320 38.746 38.460 -0.057 0.000 1.433 219 Y HN 1.589 nan 8.280 nan 0.000 0.479 220 G N -0.071 108.913 108.800 0.307 0.000 2.143 220 G HA2 -0.263 3.697 3.960 0.000 0.000 0.249 220 G HA3 -0.263 3.697 3.960 0.000 0.000 0.249 220 G C -0.455 174.388 174.900 -0.095 0.000 0.981 220 G CA 0.047 45.198 45.100 0.084 0.000 0.665 220 G HN 0.692 nan 8.290 nan 0.000 0.528 221 F N 0.428 120.371 119.950 -0.012 0.000 2.378 221 F HA 0.423 4.950 4.527 0.000 0.000 0.319 221 F C 1.588 177.385 175.800 -0.005 0.000 1.155 221 F CA -0.203 57.786 58.000 -0.019 0.000 1.157 221 F CB 0.614 39.597 39.000 -0.029 0.000 1.252 221 F HN -0.101 nan 8.300 nan 0.000 0.550 222 D N 0.033 120.517 120.400 0.141 0.000 2.162 222 D HA -0.049 4.591 4.640 0.000 0.000 0.203 222 D C 0.434 176.789 176.300 0.092 0.000 0.967 222 D CA 1.283 55.333 54.000 0.085 0.000 0.840 222 D CB 0.159 40.991 40.800 0.053 0.000 0.972 222 D HN 0.353 nan 8.370 nan 0.000 0.482 223 K N -0.192 120.278 120.400 0.117 0.000 2.477 223 K HA 0.679 4.999 4.320 0.000 0.000 0.255 223 K C 0.150 176.787 176.600 0.061 0.000 0.952 223 K CA -0.782 55.549 56.287 0.072 0.000 0.826 223 K CB 2.511 35.042 32.500 0.053 0.000 1.331 223 K HN -0.172 nan 8.250 nan 0.000 0.437 224 A N 1.672 124.504 122.820 0.021 0.000 3.297 224 A HA -0.080 4.240 4.320 0.000 0.000 0.150 224 A C 0.026 177.578 177.584 -0.053 0.000 0.871 224 A CA 1.076 53.102 52.037 -0.018 0.000 1.148 224 A CB -0.926 18.061 19.000 -0.021 0.000 0.882 224 A HN 0.836 nan 8.150 nan 0.000 0.534 225 D N 0.888 121.257 120.400 -0.052 0.000 2.542 225 D HA 0.235 4.875 4.640 0.000 0.000 0.242 225 D C -0.267 176.006 176.300 -0.045 0.000 1.207 225 D CA 0.779 54.742 54.000 -0.063 0.000 1.172 225 D CB -0.571 40.199 40.800 -0.051 0.000 1.126 225 D HN 0.295 nan 8.370 nan 0.000 0.500 226 T N -0.128 114.393 114.554 -0.055 0.000 2.848 226 T HA 0.370 4.720 4.350 0.000 0.000 0.285 226 T C -0.128 174.551 174.700 -0.035 0.000 0.995 226 T CA -0.870 61.216 62.100 -0.022 0.000 0.970 226 T CB 1.225 70.100 68.868 0.011 0.000 0.976 226 T HN 0.100 nan 8.240 nan 0.000 0.441 227 V N 4.859 124.767 119.914 -0.010 0.000 2.715 227 V HA 0.565 4.685 4.120 0.000 0.000 0.299 227 V C 0.949 177.064 176.094 0.035 0.000 1.054 227 V CA 0.368 62.668 62.300 -0.000 0.000 1.077 227 V CB 0.873 32.703 31.823 0.011 0.000 0.972 227 V HN 0.856 nan 8.190 nan 0.000 0.484 228 V N 1.018 120.967 119.914 0.059 0.000 3.485 228 V HA 0.859 4.979 4.120 0.000 0.000 0.280 228 V C 0.751 176.939 176.094 0.155 0.000 1.495 228 V CA 0.633 63.012 62.300 0.131 0.000 1.018 228 V CB -0.309 31.636 31.823 0.202 0.000 0.818 228 V HN 1.717 nan 8.190 nan 0.000 0.436 229 G N -0.240 108.639 108.800 0.132 0.000 2.320 229 G HA2 0.558 4.518 3.960 0.000 0.000 0.296 229 G HA3 0.558 4.518 3.960 0.000 0.000 0.296 229 G C -1.984 172.958 174.900 0.069 0.000 1.306 229 G CA -0.509 44.627 45.100 0.061 0.000 0.836 229 G HN 0.285 nan 8.290 nan 0.000 0.517 230 E N -1.240 118.959 120.200 -0.002 0.000 2.392 230 E HA 0.648 4.998 4.350 0.000 0.000 0.269 230 E C -1.251 175.326 176.600 -0.039 0.000 0.924 230 E CA -0.921 55.439 56.400 -0.067 0.000 0.784 230 E CB 2.551 32.111 29.700 -0.235 0.000 1.292 230 E HN 0.550 nan 8.360 nan 0.000 0.447 231 L N -1.073 120.066 121.223 -0.141 0.000 2.385 231 L HA 0.636 4.976 4.340 0.000 0.000 0.273 231 L C -1.073 175.643 176.870 -0.258 0.000 0.990 231 L CA -0.571 54.257 54.840 -0.020 0.000 0.821 231 L CB 0.319 42.443 42.059 0.109 0.000 1.279 231 L HN 0.400 nan 8.230 nan 0.000 0.412 232 F N 2.895 122.833 119.950 -0.020 0.000 2.483 232 F HA 0.646 5.173 4.527 0.000 0.000 0.329 232 F C 0.117 175.899 175.800 -0.030 0.000 1.064 232 F CA -0.832 57.150 58.000 -0.030 0.000 0.986 232 F CB 2.055 41.042 39.000 -0.022 0.000 1.218 232 F HN 0.445 nan 8.300 nan 0.000 0.484 233 I N 2.766 123.444 120.570 0.181 0.000 2.382 233 I HA 0.256 4.426 4.170 0.000 0.000 0.286 233 I C -1.150 175.090 176.117 0.205 0.000 1.002 233 I CA -0.364 61.020 61.300 0.140 0.000 1.135 233 I CB 1.369 39.393 38.000 0.041 0.000 1.288 233 I HN 0.709 nan 8.210 nan 0.000 0.448 234 Q N 8.384 128.264 119.800 0.134 0.000 2.307 234 Q HA 0.482 4.822 4.340 0.000 0.000 0.262 234 Q C -1.910 174.137 176.000 0.078 0.000 0.961 234 Q CA -0.526 55.286 55.803 0.014 0.000 0.882 234 Q CB 1.520 30.248 28.738 -0.016 0.000 1.264 234 Q HN 0.612 nan 8.270 nan 0.000 0.446 235 Y N -0.552 119.771 120.300 0.038 0.000 2.677 235 Y HA 0.780 5.330 4.550 0.000 0.000 0.334 235 Y C -1.313 174.566 175.900 -0.034 0.000 1.154 235 Y CA -1.216 56.886 58.100 0.004 0.000 1.070 235 Y CB 1.679 40.164 38.460 0.042 0.000 1.294 235 Y HN 0.339 nan 8.280 nan 0.000 0.475 236 T N 3.339 118.014 114.554 0.202 0.000 3.348 236 T HA 0.541 4.891 4.350 0.000 0.000 0.328 236 T C -1.075 173.664 174.700 0.065 0.000 0.913 236 T CA -0.423 61.734 62.100 0.095 0.000 1.043 236 T CB 0.155 69.025 68.868 0.004 0.000 1.021 236 T HN 0.902 nan 8.240 nan 0.000 0.461 237 I N 0.585 121.190 120.570 0.057 0.000 2.892 237 I HA 0.949 5.119 4.170 0.000 0.000 0.306 237 I C -0.981 175.085 176.117 -0.084 0.000 1.078 237 I CA -1.380 59.884 61.300 -0.060 0.000 1.032 237 I CB 2.298 40.203 38.000 -0.159 0.000 1.229 237 I HN 0.346 nan 8.210 nan 0.000 0.435 238 V N 6.227 126.077 119.914 -0.106 0.000 2.407 238 V HA 0.553 4.673 4.120 0.000 0.000 0.291 238 V C -0.765 175.216 176.094 -0.189 0.000 1.018 238 V CA -0.445 61.772 62.300 -0.138 0.000 0.842 238 V CB 1.330 33.091 31.823 -0.103 0.000 0.996 238 V HN 0.780 nan 8.190 nan 0.000 0.426 239 L N 6.443 127.460 121.223 -0.344 0.000 2.375 239 L HA 0.826 5.166 4.340 0.000 0.000 0.271 239 L C 0.462 177.050 176.870 -0.472 0.000 1.107 239 L CA 0.116 54.613 54.840 -0.572 0.000 0.806 239 L CB 1.768 43.054 42.059 -1.287 0.000 1.146 239 L HN 1.011 nan 8.230 nan 0.000 0.447 240 S N -0.436 115.133 115.700 -0.218 0.000 2.643 240 S HA 0.419 4.889 4.470 0.000 0.000 0.270 240 S C -0.909 173.828 174.600 0.228 0.000 1.166 240 S CA -0.864 57.361 58.200 0.040 0.000 0.815 240 S CB 1.807 64.996 63.200 -0.020 0.000 1.139 240 S HN 0.708 nan 8.310 nan 0.000 0.472 241 D N 1.323 121.838 120.400 0.192 0.000 3.026 241 D HA -0.070 4.570 4.640 0.000 0.000 0.248 241 D C -2.452 173.970 176.300 0.204 0.000 1.100 241 D CA 0.327 54.418 54.000 0.152 0.000 0.855 241 D CB -0.584 40.268 40.800 0.086 0.000 1.011 241 D HN 0.454 nan 8.370 nan 0.000 0.423 242 P HA 0.203 nan 4.420 nan 0.000 0.267 242 P C 0.138 177.400 177.300 -0.063 0.000 1.200 242 P CA 0.167 63.231 63.100 -0.060 0.000 0.772 242 P CB 1.449 33.103 31.700 -0.075 0.000 0.855 243 T N -0.279 114.186 114.554 -0.149 0.000 2.661 243 T HA 0.165 4.515 4.350 0.000 0.000 0.305 243 T C -1.093 173.551 174.700 -0.094 0.000 1.441 243 T CA -0.855 61.203 62.100 -0.070 0.000 0.999 243 T CB 0.890 69.760 68.868 0.003 0.000 1.650 243 T HN 0.411 nan 8.240 nan 0.000 0.489 244 K N 2.200 122.573 120.400 -0.045 0.000 2.484 244 K HA 0.091 4.411 4.320 0.000 0.000 0.280 244 K C -0.333 176.244 176.600 -0.038 0.000 1.013 244 K CA 0.392 56.658 56.287 -0.035 0.000 1.029 244 K CB 0.022 32.515 32.500 -0.012 0.000 0.902 244 K HN 0.690 nan 8.250 nan 0.000 0.481 245 T N 3.126 117.657 114.554 -0.038 0.000 2.928 245 T HA 0.175 4.525 4.350 0.000 0.000 0.305 245 T C 0.393 175.095 174.700 0.003 0.000 1.035 245 T CA -0.169 61.916 62.100 -0.024 0.000 1.145 245 T CB 1.062 69.922 68.868 -0.013 0.000 0.963 245 T HN 0.659 nan 8.240 nan 0.000 0.545 246 A N 3.264 126.094 122.820 0.015 0.000 2.292 246 A HA 0.387 4.707 4.320 0.000 0.000 0.265 246 A C 0.558 178.162 177.584 0.034 0.000 1.133 246 A CA -0.487 51.564 52.037 0.024 0.000 0.807 246 A CB 0.144 19.161 19.000 0.028 0.000 1.102 246 A HN 0.800 nan 8.150 nan 0.000 0.502 247 K N -0.344 120.072 120.400 0.027 0.000 2.412 247 K HA 0.272 4.592 4.320 0.000 0.000 0.281 247 K C 0.233 176.868 176.600 0.057 0.000 1.027 247 K CA 0.199 56.508 56.287 0.036 0.000 0.989 247 K CB 0.223 32.727 32.500 0.008 0.000 0.935 247 K HN 0.581 nan 8.250 nan 0.000 0.475 248 I N 1.712 122.351 120.570 0.114 0.000 4.035 248 I HA -0.050 4.120 4.170 0.000 0.000 0.321 248 I C 0.058 176.362 176.117 0.311 0.000 1.289 248 I CA 0.157 61.577 61.300 0.199 0.000 1.236 248 I CB 0.583 38.711 38.000 0.214 0.000 1.076 248 I HN 0.543 nan 8.210 nan 0.000 0.418 249 S N 0.137 115.971 115.700 0.224 0.000 2.621 249 S HA 0.484 4.954 4.470 0.000 0.000 0.302 249 S C -0.543 174.089 174.600 0.052 0.000 1.093 249 S CA -0.630 57.700 58.200 0.217 0.000 1.017 249 S CB 2.378 65.654 63.200 0.127 0.000 1.077 249 S HN 0.175 nan 8.310 nan 0.000 0.517 250 Q N 0.513 120.350 119.800 0.061 0.000 2.316 250 Q HA 0.678 5.018 4.340 0.000 0.000 0.264 250 Q C -1.237 174.730 176.000 -0.055 0.000 0.987 250 Q CA -0.914 54.891 55.803 0.004 0.000 0.852 250 Q CB 1.608 30.400 28.738 0.091 0.000 1.287 250 Q HN 0.968 nan 8.270 nan 0.000 0.448 251 A N 1.847 124.546 122.820 -0.201 0.000 2.380 251 A HA 0.442 4.762 4.320 0.000 0.000 0.315 251 A C 0.362 177.489 177.584 -0.761 0.000 1.101 251 A CA -0.400 51.395 52.037 -0.404 0.000 0.771 251 A CB 1.466 20.306 19.000 -0.267 0.000 1.287 251 A HN 0.911 nan 8.150 nan 0.000 0.436 252 S N -0.174 114.794 115.700 -1.220 0.000 2.711 252 S HA -0.073 4.397 4.470 0.000 0.000 0.237 252 S C 0.222 174.471 174.600 -0.585 0.000 0.971 252 S CA 0.908 58.284 58.200 -1.373 0.000 0.964 252 S CB -1.068 61.198 63.200 -1.557 0.000 0.775 252 S HN 0.862 nan 8.310 nan 0.000 0.540 253 N N -0.515 117.946 118.700 -0.400 0.000 2.636 253 N HA 0.298 5.038 4.740 0.000 0.000 0.287 253 N C -1.961 173.450 175.510 -0.164 0.000 1.817 253 N CA -0.632 52.283 53.050 -0.226 0.000 0.842 253 N CB 0.376 38.754 38.487 -0.181 0.000 1.353 253 N HN -0.085 nan 8.380 nan 0.000 0.500 254 D N 1.257 121.562 120.400 -0.158 0.000 2.255 254 D HA 0.131 4.771 4.640 0.000 0.000 0.249 254 D C 0.099 176.355 176.300 -0.073 0.000 1.078 254 D CA -0.238 53.697 54.000 -0.107 0.000 0.896 254 D CB 0.996 41.735 40.800 -0.101 0.000 1.194 254 D HN 0.083 nan 8.370 nan 0.000 0.429 255 K N 1.679 122.044 120.400 -0.058 0.000 2.351 255 K HA 0.115 4.435 4.320 0.000 0.000 0.287 255 K C 0.264 176.842 176.600 -0.037 0.000 1.068 255 K CA -0.251 56.010 56.287 -0.043 0.000 0.998 255 K CB -0.413 32.066 32.500 -0.037 0.000 0.968 255 K HN 0.424 nan 8.250 nan 0.000 0.464 256 V N -0.269 119.625 119.914 -0.033 0.000 5.500 256 V HA -0.284 3.837 4.120 0.000 0.000 0.218 256 V C 0.055 176.134 176.094 -0.024 0.000 0.706 256 V CA 0.879 63.164 62.300 -0.025 0.000 0.574 256 V CB -2.628 29.183 31.823 -0.021 0.000 0.227 256 V HN 0.783 nan 8.190 nan 0.000 0.528 257 S N 0.442 116.125 115.700 -0.028 0.000 3.614 257 S HA -0.205 4.265 4.470 0.000 0.000 0.360 257 S C 0.994 175.575 174.600 -0.032 0.000 1.023 257 S CA 1.117 59.299 58.200 -0.029 0.000 1.114 257 S CB -0.975 62.214 63.200 -0.018 0.000 0.907 257 S HN 1.445 nan 8.310 nan 0.000 0.470 258 D N 0.331 120.709 120.400 -0.037 0.000 2.355 258 D HA 0.157 4.797 4.640 0.000 0.000 0.218 258 D C 0.868 177.144 176.300 -0.041 0.000 1.004 258 D CA 0.791 54.772 54.000 -0.032 0.000 0.880 258 D CB -0.217 40.566 40.800 -0.028 0.000 0.911 258 D HN 0.591 nan 8.370 nan 0.000 0.528 259 G N 0.922 109.685 108.800 -0.060 0.000 2.471 259 G HA2 0.516 4.476 3.960 0.000 0.000 0.332 259 G HA3 0.516 4.476 3.960 0.000 0.000 0.332 259 G C -2.664 172.152 174.900 -0.141 0.000 1.176 259 G CA -1.419 43.629 45.100 -0.087 0.000 0.949 259 G HN -0.053 nan 8.290 nan 0.000 0.488 260 P HA 0.158 nan 4.420 nan 0.000 0.271 260 P C -0.303 176.745 177.300 -0.419 0.000 1.218 260 P CA 0.052 62.921 63.100 -0.386 0.000 0.780 260 P CB 0.903 32.169 31.700 -0.723 0.000 0.901 261 T N 3.473 117.875 114.554 -0.254 0.000 3.151 261 T HA 0.172 4.522 4.350 0.000 0.000 0.332 261 T C 0.489 175.139 174.700 -0.082 0.000 1.245 261 T CA 0.138 62.160 62.100 -0.130 0.000 1.019 261 T CB -0.653 68.189 68.868 -0.043 0.000 1.109 261 T HN 0.265 nan 8.240 nan 0.000 0.621 262 Y N 1.562 121.830 120.300 -0.053 0.000 2.420 262 Y HA 0.337 4.887 4.550 0.000 0.000 0.292 262 Y C 1.084 176.766 175.900 -0.364 0.000 1.119 262 Y CA -0.203 57.755 58.100 -0.237 0.000 1.229 262 Y CB 0.333 38.637 38.460 -0.260 0.000 1.026 262 Y HN 0.287 nan 8.280 nan 0.000 0.554 263 V N -0.438 119.424 119.914 -0.088 0.000 3.049 263 V HA 0.576 4.696 4.120 0.000 0.000 0.309 263 V C -1.469 174.524 176.094 -0.169 0.000 1.148 263 V CA -1.246 60.917 62.300 -0.227 0.000 0.990 263 V CB 2.705 34.301 31.823 -0.378 0.000 1.039 263 V HN -0.282 nan 8.190 nan 0.000 0.430 264 V N 6.959 126.755 119.914 -0.196 0.000 2.443 264 V HA 0.723 4.843 4.120 0.000 0.000 0.293 264 V C -2.542 173.448 176.094 -0.174 0.000 1.021 264 V CA -1.948 60.277 62.300 -0.126 0.000 0.848 264 V CB 2.372 34.146 31.823 -0.081 0.000 0.998 264 V HN 0.819 nan 8.190 nan 0.000 0.424 265 P HA 0.296 nan 4.420 nan 0.000 0.275 265 P C -0.740 176.514 177.300 -0.076 0.000 1.228 265 P CA 0.074 63.090 63.100 -0.140 0.000 0.786 265 P CB 1.643 33.352 31.700 0.016 0.000 0.927 266 S N 1.592 117.240 115.700 -0.086 0.000 2.619 266 S HA 0.523 4.993 4.470 0.000 0.000 0.280 266 S C -1.226 173.344 174.600 -0.049 0.000 1.150 266 S CA -0.537 57.626 58.200 -0.061 0.000 0.978 266 S CB 0.573 63.728 63.200 -0.075 0.000 1.041 266 S HN 0.188 nan 8.310 nan 0.000 0.485 267 V N 4.356 124.254 119.914 -0.027 0.000 2.656 267 V HA 0.669 4.789 4.120 0.000 0.000 0.307 267 V C -0.826 175.258 176.094 -0.015 0.000 1.051 267 V CA -1.082 61.207 62.300 -0.018 0.000 0.893 267 V CB 1.682 33.506 31.823 0.001 0.000 0.999 267 V HN 0.982 nan 8.190 nan 0.000 0.426 268 N N 2.455 121.146 118.700 -0.015 0.000 2.653 268 N HA 0.625 5.365 4.740 0.000 0.000 0.261 268 N C 0.076 175.582 175.510 -0.007 0.000 1.216 268 N CA -0.010 53.033 53.050 -0.012 0.000 0.784 268 N CB 1.832 40.309 38.487 -0.017 0.000 1.327 268 N HN 1.217 nan 8.380 nan 0.000 0.539 269 G N 2.771 111.571 108.800 -0.001 0.000 2.509 269 G HA2 -0.374 3.586 3.960 0.000 0.000 0.256 269 G HA3 -0.374 3.586 3.960 0.000 0.000 0.256 269 G C 0.104 175.010 174.900 0.010 0.000 1.152 269 G CA 0.228 45.330 45.100 0.004 0.000 0.951 269 G HN 0.555 nan 8.290 nan 0.000 0.559 270 N N 1.748 120.455 118.700 0.012 0.000 2.314 270 N HA 0.262 5.002 4.740 0.000 0.000 0.200 270 N C 0.147 175.666 175.510 0.015 0.000 1.135 270 N CA 0.699 53.763 53.050 0.022 0.000 0.835 270 N CB 0.559 39.064 38.487 0.030 0.000 0.989 270 N HN 0.515 nan 8.380 nan 0.000 0.478 271 E N 1.163 121.363 120.200 -0.000 0.000 2.133 271 E HA 0.224 4.574 4.350 0.000 0.000 0.274 271 E C -1.438 175.144 176.600 -0.031 0.000 0.930 271 E CA -0.722 55.668 56.400 -0.016 0.000 0.770 271 E CB 0.955 30.643 29.700 -0.020 0.000 1.104 271 E HN 0.004 nan 8.360 nan 0.000 0.403 272 L N 4.089 125.281 121.223 -0.052 0.000 2.341 272 L HA 0.358 4.698 4.340 0.000 0.000 0.278 272 L C -1.160 175.638 176.870 -0.121 0.000 1.005 272 L CA -0.258 54.534 54.840 -0.079 0.000 0.818 272 L CB 1.687 43.694 42.059 -0.087 0.000 1.259 272 L HN 0.492 nan 8.230 nan 0.000 0.418 273 Q N 5.713 125.433 119.800 -0.133 0.000 2.330 273 Q HA 0.541 4.881 4.340 0.000 0.000 0.269 273 Q C -1.444 174.420 176.000 -0.228 0.000 1.022 273 Q CA -0.605 55.102 55.803 -0.160 0.000 0.796 273 Q CB 2.568 31.233 28.738 -0.121 0.000 1.271 273 Q HN 0.612 nan 8.270 nan 0.000 0.450 274 L N 2.757 123.809 121.223 -0.284 0.000 2.295 274 L HA 0.486 4.826 4.340 0.000 0.000 0.281 274 L C -0.078 176.617 176.870 -0.292 0.000 1.018 274 L CA -0.444 54.164 54.840 -0.387 0.000 0.841 274 L CB 1.105 42.842 42.059 -0.536 0.000 1.218 274 L HN 0.375 nan 8.230 nan 0.000 0.424 275 R N 2.729 123.079 120.500 -0.250 0.000 2.216 275 R HA 0.346 4.686 4.340 0.000 0.000 0.332 275 R C -0.798 175.366 176.300 -0.226 0.000 1.056 275 R CA -0.502 55.480 56.100 -0.196 0.000 0.901 275 R CB 1.054 31.266 30.300 -0.148 0.000 1.039 275 R HN 0.349 nan 8.270 nan 0.000 0.456 276 V N 6.664 126.438 119.914 -0.233 0.000 2.405 276 V HA -0.031 4.089 4.120 0.000 0.000 0.264 276 V C 1.604 177.572 176.094 -0.211 0.000 1.048 276 V CA -0.057 62.056 62.300 -0.312 0.000 0.966 276 V CB 1.163 32.779 31.823 -0.346 0.000 1.015 276 V HN 0.763 nan 8.190 nan 0.000 0.477 277 V N 4.471 124.261 119.914 -0.207 0.000 2.282 277 V HA -0.182 3.938 4.120 0.000 0.000 0.249 277 V C 1.164 177.268 176.094 0.017 0.000 1.057 277 V CA 2.417 64.672 62.300 -0.075 0.000 1.032 277 V CB -0.439 31.360 31.823 -0.040 0.000 0.645 277 V HN 0.970 nan 8.190 nan 0.000 0.447 278 A N -1.775 121.080 122.820 0.058 0.000 2.530 278 A HA 0.850 5.170 4.320 0.000 0.000 0.288 278 A C -0.291 177.486 177.584 0.321 0.000 1.172 278 A CA -0.086 52.069 52.037 0.197 0.000 0.733 278 A CB 1.193 20.349 19.000 0.260 0.000 1.320 278 A HN 0.529 nan 8.150 nan 0.000 0.419 279 A N -0.700 122.269 122.820 0.249 0.000 2.407 279 A HA 0.699 5.019 4.320 0.000 0.000 0.248 279 A C 0.757 178.504 177.584 0.272 0.000 1.082 279 A CA 0.782 52.961 52.037 0.237 0.000 0.785 279 A CB -0.117 18.952 19.000 0.115 0.000 1.020 279 A HN 2.690 nan 8.150 nan 0.000 0.489 280 G N 0.525 109.420 108.800 0.158 0.000 2.345 280 G HA2 0.430 4.390 3.960 0.000 0.000 0.285 280 G HA3 0.430 4.390 3.960 0.000 0.000 0.285 280 G C -1.550 172.990 174.900 -0.599 0.000 1.297 280 G CA -0.913 43.998 45.100 -0.314 0.000 0.875 280 G HN 0.716 nan 8.290 nan 0.000 0.506 281 K N -0.313 119.464 120.400 -1.037 0.000 2.323 281 K HA 0.680 5.000 4.320 0.000 0.000 0.259 281 K C -1.405 174.635 176.600 -0.933 0.000 0.947 281 K CA -0.355 55.524 56.287 -0.680 0.000 0.819 281 K CB 1.805 34.089 32.500 -0.360 0.000 1.109 281 K HN 0.523 nan 8.250 nan 0.000 0.429 282 W N 1.382 122.656 121.300 -0.044 0.000 3.032 282 W HA 0.595 5.255 4.660 0.000 0.000 0.341 282 W C -0.954 175.569 176.519 0.006 0.000 1.202 282 W CA -0.919 56.395 57.345 -0.050 0.000 1.132 282 W CB 1.169 30.579 29.460 -0.083 0.000 1.465 282 W HN 0.462 nan 8.180 nan 0.000 0.576 283 C N 2.890 122.378 119.300 0.315 0.000 2.442 283 C HA 0.754 5.214 4.460 0.000 0.000 0.335 283 C C -0.738 174.403 174.990 0.253 0.000 1.134 283 C CA -0.463 58.704 59.018 0.248 0.000 1.344 283 C CB -1.055 26.830 27.740 0.243 0.000 1.956 283 C HN 0.578 nan 8.230 nan 0.000 0.438 284 I N 6.239 126.915 120.570 0.177 0.000 2.441 284 I HA 0.535 4.705 4.170 0.000 0.000 0.295 284 I C -0.285 175.922 176.117 0.150 0.000 0.994 284 I CA -0.616 60.764 61.300 0.133 0.000 1.144 284 I CB 1.742 39.767 38.000 0.042 0.000 1.314 284 I HN 0.503 nan 8.210 nan 0.000 0.445 285 I N 6.107 126.778 120.570 0.168 0.000 2.418 285 I HA 0.369 4.539 4.170 0.000 0.000 0.287 285 I C -0.776 175.445 176.117 0.173 0.000 1.008 285 I CA -0.760 60.647 61.300 0.178 0.000 1.104 285 I CB 2.011 40.137 38.000 0.210 0.000 1.264 285 I HN 0.181 nan 8.210 nan 0.000 0.438 286 V N 6.464 126.466 119.914 0.146 0.000 2.459 286 V HA 0.544 4.664 4.120 0.000 0.000 0.295 286 V C -0.168 176.051 176.094 0.208 0.000 1.029 286 V CA -0.696 61.661 62.300 0.095 0.000 0.874 286 V CB 1.855 33.583 31.823 -0.159 0.000 0.985 286 V HN 0.627 nan 8.190 nan 0.000 0.438 287 R N 1.721 122.347 120.500 0.210 0.000 2.803 287 R HA 0.834 5.174 4.340 0.000 0.000 0.276 287 R C 0.206 176.719 176.300 0.355 0.000 0.978 287 R CA 0.151 56.421 56.100 0.284 0.000 0.939 287 R CB 2.125 32.523 30.300 0.163 0.000 1.179 287 R HN 0.931 nan 8.270 nan 0.000 0.472 288 G N -1.339 107.692 108.800 0.385 0.000 3.247 288 G HA2 0.410 4.370 3.960 0.000 0.000 0.226 288 G HA3 0.410 4.370 3.960 0.000 0.000 0.226 288 G C -0.982 174.007 174.900 0.150 0.000 1.220 288 G CA -0.154 45.138 45.100 0.320 0.000 0.875 288 G HN 0.416 nan 8.290 nan 0.000 0.606 289 T N -0.918 113.697 114.554 0.102 0.000 4.314 289 T HA 0.475 4.825 4.350 0.000 0.000 0.234 289 T C -0.496 174.221 174.700 0.028 0.000 0.954 289 T CA 0.300 62.432 62.100 0.053 0.000 1.329 289 T CB -0.144 68.755 68.868 0.052 0.000 0.883 289 T HN 0.420 nan 8.240 nan 0.000 0.577 290 V N 0.579 120.496 119.914 0.004 0.000 5.573 290 V HA 0.555 4.675 4.120 0.000 0.000 0.108 290 V C 0.867 176.938 176.094 -0.038 0.000 1.080 290 V CA 0.534 62.828 62.300 -0.010 0.000 1.086 290 V CB 1.469 33.295 31.823 0.004 0.000 1.574 290 V HN 0.497 nan 8.190 nan 0.000 0.634 291 E N -0.922 119.237 120.200 -0.068 0.000 1.603 291 E HA 0.096 4.446 4.350 0.000 0.000 0.238 291 E C 1.041 177.576 176.600 -0.108 0.000 1.062 291 E CA 1.031 57.380 56.400 -0.084 0.000 1.490 291 E CB -0.603 29.068 29.700 -0.050 0.000 4.197 291 E HN 0.550 nan 8.360 nan 0.000 0.849 292 G N 0.174 108.931 108.800 -0.072 0.000 3.519 292 G HA2 0.358 4.318 3.960 0.000 0.000 0.269 292 G HA3 0.358 4.318 3.960 0.000 0.000 0.269 292 G C 1.174 176.038 174.900 -0.059 0.000 1.028 292 G CA 0.393 45.458 45.100 -0.058 0.000 0.809 292 G HN 0.422 nan 8.290 nan 0.000 0.521 293 G N 1.336 110.086 108.800 -0.083 0.000 2.803 293 G HA2 -0.137 3.823 3.960 0.000 0.000 0.227 293 G HA3 -0.137 3.823 3.960 0.000 0.000 0.227 293 G C 0.540 175.523 174.900 0.138 0.000 1.129 293 G CA 1.393 46.496 45.100 0.005 0.000 0.755 293 G HN 0.975 nan 8.290 nan 0.000 0.634 294 F N -2.119 117.900 119.950 0.115 0.000 2.678 294 F HA 0.610 5.137 4.527 0.000 0.000 0.308 294 F C -0.128 175.745 175.800 0.122 0.000 1.118 294 F CA -0.881 57.177 58.000 0.096 0.000 0.959 294 F CB 0.530 39.582 39.000 0.087 0.000 1.305 294 F HN 0.121 nan 8.300 nan 0.000 0.443 295 T N -0.896 113.803 114.554 0.241 0.000 2.828 295 T HA 0.217 4.567 4.350 0.000 0.000 0.290 295 T C -0.136 174.429 174.700 -0.224 0.000 1.019 295 T CA -0.957 61.141 62.100 -0.005 0.000 1.031 295 T CB 1.174 70.028 68.868 -0.023 0.000 1.001 295 T HN 0.956 nan 8.240 nan 0.000 0.531 296 K N 2.683 122.551 120.400 -0.887 0.000 2.504 296 K HA 0.019 4.339 4.320 0.000 0.000 0.278 296 K C -1.975 174.450 176.600 -0.292 0.000 1.025 296 K CA -1.107 54.594 56.287 -0.977 0.000 1.093 296 K CB 0.007 32.073 32.500 -0.723 0.000 0.873 296 K HN 0.452 nan 8.250 nan 0.000 0.483 297 P HA 0.009 nan 4.420 nan 0.000 0.272 297 P C -0.598 176.659 177.300 -0.071 0.000 1.230 297 P CA -0.246 62.808 63.100 -0.078 0.000 0.788 297 P CB 1.055 32.715 31.700 -0.066 0.000 0.949 298 T N 0.933 115.448 114.554 -0.065 0.000 2.893 298 T HA 0.527 4.877 4.350 0.000 0.000 0.291 298 T C -0.651 174.020 174.700 -0.048 0.000 1.028 298 T CA -0.847 61.223 62.100 -0.051 0.000 0.995 298 T CB 0.371 69.210 68.868 -0.049 0.000 1.051 298 T HN 0.160 nan 8.240 nan 0.000 0.470 299 L N 4.711 125.913 121.223 -0.035 0.000 2.264 299 L HA 0.550 4.890 4.340 0.000 0.000 0.289 299 L C -0.740 176.112 176.870 -0.031 0.000 1.044 299 L CA -0.920 53.901 54.840 -0.032 0.000 0.807 299 L CB 0.961 43.010 42.059 -0.016 0.000 1.192 299 L HN 0.523 nan 8.230 nan 0.000 0.425 300 I N 2.721 123.267 120.570 -0.040 0.000 2.378 300 I HA 0.799 4.969 4.170 0.000 0.000 0.291 300 I C 0.506 176.604 176.117 -0.031 0.000 0.992 300 I CA -0.087 61.191 61.300 -0.036 0.000 1.154 300 I CB 1.704 39.677 38.000 -0.046 0.000 1.315 300 I HN 0.730 nan 8.210 nan 0.000 0.448 301 G N 6.505 115.291 108.800 -0.023 0.000 2.592 301 G HA2 0.067 4.027 3.960 0.000 0.000 0.685 301 G HA3 0.067 4.027 3.960 0.000 0.000 0.685 301 G C -3.180 171.715 174.900 -0.008 0.000 1.278 301 G CA -1.222 43.868 45.100 -0.018 0.000 0.822 301 G HN 0.476 nan 8.290 nan 0.000 0.652 302 P HA 0.514 nan 4.420 nan 0.000 0.277 302 P C 0.927 178.231 177.300 0.007 0.000 1.240 302 P CA 1.208 64.309 63.100 0.002 0.000 0.798 302 P CB 1.247 32.948 31.700 0.002 0.000 0.979 303 G N 1.050 109.857 108.800 0.012 0.000 2.182 303 G HA2 -0.214 3.746 3.960 0.000 0.000 0.248 303 G HA3 -0.214 3.746 3.960 0.000 0.000 0.248 303 G C -0.256 174.661 174.900 0.028 0.000 1.042 303 G CA 0.209 45.321 45.100 0.020 0.000 0.775 303 G HN 0.709 nan 8.290 nan 0.000 0.501 304 I N 0.214 120.798 120.570 0.023 0.000 2.619 304 I HA 0.756 4.926 4.170 0.000 0.000 0.292 304 I C -0.124 176.010 176.117 0.027 0.000 1.100 304 I CA -0.046 61.273 61.300 0.031 0.000 1.043 304 I CB 2.083 40.092 38.000 0.015 0.000 1.239 304 I HN 0.695 nan 8.210 nan 0.000 0.420 305 S N 4.411 120.133 115.700 0.036 0.000 2.636 305 S HA 1.011 5.481 4.470 0.000 0.000 0.266 305 S C -0.550 174.074 174.600 0.039 0.000 1.147 305 S CA -0.087 58.131 58.200 0.030 0.000 0.815 305 S CB 1.459 64.674 63.200 0.025 0.000 1.119 305 S HN 1.591 nan 8.310 nan 0.000 0.470 306 G N 0.311 109.132 108.800 0.034 0.000 2.339 306 G HA2 0.383 4.343 3.960 0.000 0.000 0.275 306 G HA3 0.383 4.343 3.960 0.000 0.000 0.275 306 G C -2.596 172.327 174.900 0.039 0.000 1.323 306 G CA -0.555 44.569 45.100 0.040 0.000 0.927 306 G HN 0.843 nan 8.290 nan 0.000 0.486 307 D N -0.411 120.018 120.400 0.048 0.000 2.362 307 D HA 0.589 5.229 4.640 0.000 0.000 0.247 307 D C -0.380 175.959 176.300 0.064 0.000 1.050 307 D CA -0.134 53.897 54.000 0.052 0.000 0.839 307 D CB 2.180 43.011 40.800 0.051 0.000 1.283 307 D HN 0.354 nan 8.370 nan 0.000 0.477 308 V N 2.596 122.551 119.914 0.069 0.000 2.326 308 V HA 0.202 4.322 4.120 0.000 0.000 0.281 308 V C -0.480 175.688 176.094 0.124 0.000 1.015 308 V CA -0.778 61.577 62.300 0.092 0.000 0.823 308 V CB 1.513 33.379 31.823 0.071 0.000 1.009 308 V HN 0.462 nan 8.190 nan 0.000 0.436 309 D N 3.988 124.471 120.400 0.139 0.000 2.380 309 D HA 0.191 4.831 4.640 0.000 0.000 0.230 309 D C -1.024 175.406 176.300 0.217 0.000 1.154 309 D CA -0.107 53.980 54.000 0.144 0.000 0.859 309 D CB 0.846 41.709 40.800 0.104 0.000 1.045 309 D HN 0.468 nan 8.370 nan 0.000 0.495 310 Y N 2.760 123.102 120.300 0.070 0.000 2.420 310 Y HA 0.484 5.034 4.550 0.000 0.000 0.334 310 Y C -0.881 175.043 175.900 0.039 0.000 1.094 310 Y CA -0.939 57.208 58.100 0.079 0.000 1.126 310 Y CB 1.512 40.022 38.460 0.085 0.000 1.217 310 Y HN 0.227 nan 8.280 nan 0.000 0.462 311 E N 1.894 121.611 120.200 -0.806 0.000 2.334 311 E HA 0.263 4.613 4.350 0.000 0.000 0.280 311 E C -0.522 175.536 176.600 -0.903 0.000 0.899 311 E CA -0.055 55.937 56.400 -0.680 0.000 0.813 311 E CB 0.986 30.520 29.700 -0.278 0.000 1.318 311 E HN 0.597 nan 8.360 nan 0.000 0.399 312 S N 2.972 118.169 115.700 -0.838 0.000 2.345 312 S HA 0.003 4.473 4.470 0.000 0.000 0.220 312 S C 1.234 175.641 174.600 -0.321 0.000 1.031 312 S CA 0.469 58.346 58.200 -0.539 0.000 0.996 312 S CB -0.468 62.579 63.200 -0.254 0.000 0.882 312 S HN 0.705 nan 8.310 nan 0.000 0.445 313 A N 2.390 125.076 122.820 -0.223 0.000 2.537 313 A HA 0.444 4.764 4.320 0.000 0.000 0.260 313 A C 0.714 178.213 177.584 -0.141 0.000 1.082 313 A CA 0.128 52.079 52.037 -0.143 0.000 0.765 313 A CB -0.622 18.316 19.000 -0.103 0.000 1.019 313 A HN 0.643 nan 8.150 nan 0.000 0.507 314 R N 2.528 122.961 120.500 -0.113 0.000 2.690 314 R HA -0.109 4.231 4.340 0.000 0.000 0.306 314 R C -2.696 173.529 176.300 -0.126 0.000 0.979 314 R CA 0.423 56.475 56.100 -0.079 0.000 0.761 314 R CB -2.065 28.208 30.300 -0.045 0.000 2.077 314 R HN 0.628 nan 8.270 nan 0.000 0.486 315 P HA 0.020 nan 4.420 nan 0.000 0.251 315 P C -0.022 177.234 177.300 -0.074 0.000 1.154 315 P CA 0.612 63.463 63.100 -0.415 0.000 0.805 315 P CB 0.176 31.537 31.700 -0.565 0.000 0.759 316 I N 2.528 123.085 120.570 -0.021 0.000 2.692 316 I HA 0.638 4.808 4.170 0.000 0.000 0.293 316 I C -1.532 174.799 176.117 0.356 0.000 1.200 316 I CA -0.978 60.490 61.300 0.281 0.000 1.036 316 I CB 2.254 40.331 38.000 0.128 0.000 1.258 316 I HN 0.317 nan 8.210 nan 0.000 0.421 317 A N 6.522 129.612 122.820 0.450 0.000 2.374 317 A HA 0.753 5.073 4.320 0.000 0.000 0.305 317 A C -1.643 176.077 177.584 0.228 0.000 1.053 317 A CA -0.459 51.803 52.037 0.375 0.000 0.726 317 A CB 1.860 21.125 19.000 0.441 0.000 1.229 317 A HN 0.401 nan 8.150 nan 0.000 0.431 318 V N 2.287 122.312 119.914 0.186 0.000 2.284 318 V HA 0.219 4.339 4.120 0.000 0.000 0.274 318 V C -0.576 175.596 176.094 0.130 0.000 1.023 318 V CA -0.529 61.860 62.300 0.149 0.000 0.808 318 V CB 0.411 32.310 31.823 0.126 0.000 1.035 318 V HN 0.952 nan 8.190 nan 0.000 0.445 319 C N 3.901 123.273 119.300 0.120 0.000 2.255 319 C HA 0.510 4.970 4.460 0.000 0.000 0.326 319 C C 0.516 175.569 174.990 0.106 0.000 1.258 319 C CA -1.100 57.976 59.018 0.098 0.000 1.676 319 C CB -0.519 27.263 27.740 0.070 0.000 2.314 319 C HN 0.778 nan 8.230 nan 0.000 0.509 320 E N 3.235 123.491 120.200 0.094 0.000 2.035 320 E HA 0.468 4.818 4.350 0.000 0.000 0.271 320 E C -0.627 176.026 176.600 0.087 0.000 0.953 320 E CA -0.014 56.442 56.400 0.094 0.000 0.777 320 E CB 0.735 30.477 29.700 0.071 0.000 1.104 320 E HN 0.632 nan 8.360 nan 0.000 0.408 321 L N 1.744 123.039 121.223 0.120 0.000 2.332 321 L HA 0.657 4.997 4.340 0.000 0.000 0.269 321 L C -0.280 176.667 176.870 0.130 0.000 1.016 321 L CA -1.329 53.586 54.840 0.125 0.000 0.809 321 L CB 1.546 43.695 42.059 0.149 0.000 1.280 321 L HN 0.169 nan 8.230 nan 0.000 0.447 322 V N 0.158 120.135 119.914 0.106 0.000 2.525 322 V HA 0.360 4.480 4.120 0.000 0.000 0.299 322 V C -0.382 175.778 176.094 0.111 0.000 1.034 322 V CA -0.357 61.989 62.300 0.076 0.000 0.863 322 V CB 1.962 33.802 31.823 0.028 0.000 0.999 322 V HN 0.799 nan 8.190 nan 0.000 0.423 323 T N 4.062 118.715 114.554 0.165 0.000 2.786 323 T HA 0.343 4.693 4.350 0.000 0.000 0.283 323 T C 0.232 175.003 174.700 0.117 0.000 0.992 323 T CA -0.441 61.757 62.100 0.162 0.000 0.954 323 T CB 1.196 70.215 68.868 0.252 0.000 0.934 323 T HN 0.656 nan 8.240 nan 0.000 0.440 324 Q N 4.193 124.037 119.800 0.073 0.000 2.204 324 Q HA 0.362 4.702 4.340 0.000 0.000 0.209 324 Q C -0.139 175.890 176.000 0.048 0.000 0.861 324 Q CA 0.064 55.898 55.803 0.052 0.000 0.971 324 Q CB 0.397 29.156 28.738 0.035 0.000 1.095 324 Q HN 0.700 nan 8.270 nan 0.000 0.486 325 M N 0.943 120.580 119.600 0.061 0.000 2.605 325 M HA 0.107 4.587 4.480 0.000 0.000 0.281 325 M C -1.411 174.922 176.300 0.055 0.000 1.166 325 M CA -0.496 54.831 55.300 0.044 0.000 0.875 325 M CB 1.901 34.516 32.600 0.026 0.000 1.732 325 M HN -0.016 nan 8.290 nan 0.000 0.504 326 E N 1.517 121.746 120.200 0.048 0.000 2.392 326 E HA 0.407 4.757 4.350 0.000 0.000 0.259 326 E C 0.531 177.142 176.600 0.017 0.000 1.108 326 E CA 0.562 56.993 56.400 0.051 0.000 0.916 326 E CB 0.750 30.497 29.700 0.078 0.000 0.989 326 E HN 0.964 nan 8.360 nan 0.000 0.432 327 G N 1.441 110.236 108.800 -0.008 0.000 2.198 327 G HA2 -0.302 3.658 3.960 0.000 0.000 0.260 327 G HA3 -0.302 3.658 3.960 0.000 0.000 0.260 327 G C 0.137 175.007 174.900 -0.051 0.000 1.025 327 G CA 0.740 45.816 45.100 -0.040 0.000 0.769 327 G HN 0.534 nan 8.290 nan 0.000 0.507 328 Q N -0.719 119.053 119.800 -0.047 0.000 2.443 328 Q HA 0.741 5.081 4.340 0.000 0.000 0.232 328 Q C 0.842 176.791 176.000 -0.084 0.000 1.026 328 Q CA 0.146 55.920 55.803 -0.049 0.000 0.924 328 Q CB 0.583 29.307 28.738 -0.023 0.000 1.256 328 Q HN 0.482 nan 8.270 nan 0.000 0.519 329 I N 1.492 122.014 120.570 -0.079 0.000 2.582 329 I HA 0.309 4.479 4.170 0.000 0.000 0.292 329 I C -1.038 175.016 176.117 -0.104 0.000 1.066 329 I CA -0.836 60.402 61.300 -0.104 0.000 1.053 329 I CB 1.685 39.628 38.000 -0.095 0.000 1.241 329 I HN 0.313 nan 8.210 nan 0.000 0.421 330 L N 6.240 127.379 121.223 -0.140 0.000 2.280 330 L HA 0.459 4.799 4.340 0.000 0.000 0.287 330 L C -0.516 176.265 176.870 -0.147 0.000 1.023 330 L CA -0.458 54.300 54.840 -0.137 0.000 0.819 330 L CB 1.234 43.190 42.059 -0.172 0.000 1.212 330 L HN 0.589 nan 8.230 nan 0.000 0.420 331 K N 5.709 126.040 120.400 -0.115 0.000 2.274 331 K HA 0.628 4.948 4.320 0.000 0.000 0.262 331 K C -1.364 175.172 176.600 -0.108 0.000 0.961 331 K CA -0.588 55.634 56.287 -0.109 0.000 0.833 331 K CB 1.495 33.947 32.500 -0.080 0.000 1.102 331 K HN 0.517 nan 8.250 nan 0.000 0.436 332 I N 2.673 123.171 120.570 -0.121 0.000 2.533 332 I HA 0.224 4.394 4.170 0.000 0.000 0.290 332 I C -0.463 175.616 176.117 -0.062 0.000 1.056 332 I CA -0.731 60.498 61.300 -0.119 0.000 1.057 332 I CB 2.315 40.167 38.000 -0.246 0.000 1.240 332 I HN 0.525 nan 8.210 nan 0.000 0.423 333 T N 2.897 117.453 114.554 0.004 0.000 2.823 333 T HA 0.600 4.950 4.350 0.000 0.000 0.279 333 T C -0.489 174.283 174.700 0.121 0.000 0.998 333 T CA -0.963 61.160 62.100 0.039 0.000 0.994 333 T CB 1.995 70.878 68.868 0.025 0.000 0.960 333 T HN 0.647 nan 8.240 nan 0.000 0.448 334 K N 1.220 121.688 120.400 0.112 0.000 2.352 334 K HA 0.503 4.823 4.320 0.000 0.000 0.240 334 K C -0.804 175.859 176.600 0.105 0.000 1.017 334 K CA -0.641 55.743 56.287 0.163 0.000 0.851 334 K CB 1.592 34.195 32.500 0.173 0.000 1.261 334 K HN 0.533 nan 8.250 nan 0.000 0.451 335 T N 1.485 116.101 114.554 0.102 0.000 2.919 335 T HA 0.044 4.394 4.350 0.000 0.000 0.302 335 T C 1.168 175.901 174.700 0.055 0.000 1.031 335 T CA -0.271 61.868 62.100 0.065 0.000 1.127 335 T CB 0.928 69.829 68.868 0.054 0.000 0.952 335 T HN 0.614 nan 8.240 nan 0.000 0.540 336 S N 2.083 117.807 115.700 0.040 0.000 2.419 336 S HA -0.150 4.320 4.470 0.000 0.000 0.235 336 S C 2.338 176.957 174.600 0.032 0.000 1.019 336 S CA 0.910 59.129 58.200 0.032 0.000 0.982 336 S CB -0.318 62.897 63.200 0.024 0.000 0.789 336 S HN 0.828 nan 8.310 nan 0.000 0.490 337 A N 1.268 124.108 122.820 0.033 0.000 1.898 337 A HA 0.085 4.405 4.320 0.000 0.000 0.214 337 A C 1.118 178.725 177.584 0.038 0.000 1.183 337 A CA 0.482 52.537 52.037 0.030 0.000 0.622 337 A CB -0.371 18.644 19.000 0.025 0.000 0.824 337 A HN 0.418 nan 8.150 nan 0.000 0.444 338 E N 1.430 121.662 120.200 0.052 0.000 2.452 338 E HA 0.040 4.390 4.350 0.000 0.000 0.261 338 E C 0.033 176.675 176.600 0.069 0.000 0.987 338 E CA 0.185 56.627 56.400 0.070 0.000 0.926 338 E CB 0.201 29.965 29.700 0.106 0.000 0.934 338 E HN 0.433 nan 8.360 nan 0.000 0.452 339 Q N 4.630 124.470 119.800 0.068 0.000 2.394 339 Q HA 0.179 4.519 4.340 0.000 0.000 0.248 339 Q C -1.858 174.185 176.000 0.072 0.000 0.992 339 Q CA -1.522 54.315 55.803 0.058 0.000 0.888 339 Q CB 0.339 29.107 28.738 0.050 0.000 1.257 339 Q HN 0.562 nan 8.270 nan 0.000 0.462 340 P HA -0.020 nan 4.420 nan 0.000 0.264 340 P C -0.228 177.116 177.300 0.074 0.000 1.193 340 P CA 0.391 63.529 63.100 0.063 0.000 0.763 340 P CB 0.411 32.138 31.700 0.046 0.000 0.810 341 L N 2.501 123.781 121.223 0.096 0.000 2.482 341 L HA 0.098 4.438 4.340 0.000 0.000 0.273 341 L C 1.246 178.177 176.870 0.101 0.000 1.228 341 L CA 0.146 55.052 54.840 0.109 0.000 0.827 341 L CB -0.399 41.700 42.059 0.066 0.000 1.099 341 L HN 0.373 nan 8.230 nan 0.000 0.494 342 Q N 1.776 121.625 119.800 0.081 0.000 2.306 342 Q HA 0.511 4.851 4.340 0.000 0.000 0.265 342 Q C -1.332 174.712 176.000 0.074 0.000 1.022 342 Q CA -0.514 55.269 55.803 -0.034 0.000 0.853 342 Q CB 2.491 31.213 28.738 -0.026 0.000 1.327 342 Q HN 0.546 nan 8.270 nan 0.000 0.449 343 W N 0.169 121.445 121.300 -0.041 0.000 3.137 343 W HA 0.733 5.393 4.660 0.000 0.000 0.324 343 W C -1.942 174.537 176.519 -0.067 0.000 1.253 343 W CA -0.923 56.389 57.345 -0.055 0.000 1.183 343 W CB 0.296 29.708 29.460 -0.080 0.000 1.424 343 W HN 0.335 nan 8.180 nan 0.000 0.566 344 V N 2.142 122.197 119.914 0.235 0.000 2.888 344 V HA 0.602 4.722 4.120 0.000 0.000 0.309 344 V C -0.723 175.386 176.094 0.026 0.000 1.114 344 V CA -0.962 61.345 62.300 0.011 0.000 0.940 344 V CB 1.598 33.320 31.823 -0.170 0.000 1.021 344 V HN 0.543 nan 8.190 nan 0.000 0.426 345 V N 4.713 124.604 119.914 -0.039 0.000 2.525 345 V HA 0.731 4.851 4.120 0.000 0.000 0.299 345 V C -1.778 174.296 176.094 -0.034 0.000 1.034 345 V CA -0.180 62.137 62.300 0.029 0.000 0.863 345 V CB 1.580 33.502 31.823 0.164 0.000 0.999 345 V HN 0.726 nan 8.190 nan 0.000 0.423 346 Y N 4.309 124.753 120.300 0.239 0.000 2.496 346 Y HA 0.656 5.206 4.550 0.000 0.000 0.331 346 Y C 0.707 176.685 175.900 0.131 0.000 1.140 346 Y CA -0.778 57.441 58.100 0.198 0.000 1.166 346 Y CB 1.526 40.068 38.460 0.138 0.000 1.249 346 Y HN 0.533 nan 8.280 nan 0.000 0.479 347 R N 1.839 122.476 120.500 0.229 0.000 2.357 347 R HA 0.395 4.735 4.340 0.000 0.000 0.296 347 R C -0.313 175.977 176.300 -0.016 0.000 1.052 347 R CA -0.362 55.727 56.100 -0.019 0.000 0.988 347 R CB 0.879 31.143 30.300 -0.061 0.000 1.025 347 R HN 0.746 nan 8.270 nan 0.000 0.469 348 M N 0.000 119.516 119.600 -0.140 0.000 2.572 348 M HA 0.000 4.480 4.480 0.000 0.000 0.227 348 M CA 0.000 55.242 55.300 -0.096 0.000 0.988 348 M CB 0.000 32.542 32.600 -0.096 0.000 1.302 348 M HN 0.000 nan 8.290 nan 0.000 0.411