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 2qmm_1_A DATA FIRST_RESID 94 DATA SEQUENCE AVRGFLIVGN KAFTQPFSLN DLPGAGRMDV LCRCTSQALF ISHGIRRDVE DATA SEQUENCE VYLLLLGPPS PPKSILIKGD EVRRMSPDER NVAGHIKKAL AVECGKSWKK DATA SEQUENCE VHSGVYVSRK GLEELIEELS EKYSIIYLKE DGVDISNAQL PPNPLFVIGD DATA SEQUENCE HEGLTEEQEK VVERYAALKL SLSPLSLLAE QCVVIAHHHL DRLQF 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 94 A HA 0.000 nan 4.320 nan 0.000 0.244 94 A C 0.000 177.608 177.584 0.039 0.000 1.274 94 A CA 0.000 52.041 52.037 0.007 0.000 0.836 94 A CB 0.000 19.001 19.000 0.002 0.000 0.831 95 V N -0.709 119.240 119.914 0.057 0.000 3.078 95 V HA 0.946 5.062 4.120 -0.006 0.000 0.311 95 V C -0.556 175.666 176.094 0.214 0.000 1.138 95 V CA -1.186 61.188 62.300 0.123 0.000 1.007 95 V CB 2.034 33.890 31.823 0.056 0.000 1.045 95 V HN 1.004 nan 8.190 nan 0.000 0.432 96 R N 0.781 121.446 120.500 0.276 0.000 2.628 96 R HA 0.809 5.145 4.340 -0.006 0.000 0.288 96 R C -0.319 176.036 176.300 0.091 0.000 0.980 96 R CA -0.313 55.894 56.100 0.179 0.000 0.891 96 R CB 2.460 32.925 30.300 0.274 0.000 1.188 96 R HN 1.224 nan 8.270 nan 0.000 0.450 97 G N 1.799 110.369 108.800 -0.383 0.000 2.563 97 G HA2 0.733 4.689 3.960 -0.006 0.000 0.302 97 G HA3 0.733 4.689 3.960 -0.006 0.000 0.302 97 G C -1.426 173.033 174.900 -0.735 0.000 1.301 97 G CA -0.452 44.312 45.100 -0.561 0.000 0.965 97 G HN 0.319 nan 8.290 nan 0.000 0.480 98 F N 0.103 120.062 119.950 0.016 0.000 2.556 98 F HA 0.566 5.090 4.527 -0.005 0.000 0.314 98 F C -0.494 175.378 175.800 0.120 0.000 1.106 98 F CA -0.950 57.100 58.000 0.084 0.000 0.911 98 F CB 2.717 41.767 39.000 0.083 0.000 1.190 98 F HN 0.383 nan 8.300 nan 0.000 0.448 99 L N 5.435 126.797 121.223 0.232 0.000 2.342 99 L HA 0.639 4.976 4.340 -0.006 0.000 0.276 99 L C -1.418 175.565 176.870 0.188 0.000 0.997 99 L CA -0.612 54.343 54.840 0.191 0.000 0.838 99 L CB 0.701 42.789 42.059 0.048 0.000 1.224 99 L HN 0.357 nan 8.230 nan 0.000 0.416 100 I N 6.350 127.032 120.570 0.187 0.000 2.354 100 I HA 0.354 4.520 4.170 -0.006 0.000 0.292 100 I C -0.222 175.966 176.117 0.118 0.000 0.989 100 I CA -0.671 60.717 61.300 0.146 0.000 1.188 100 I CB 1.607 39.682 38.000 0.126 0.000 1.342 100 I HN 0.232 nan 8.210 nan 0.000 0.457 101 V N 5.520 125.491 119.914 0.095 0.000 2.333 101 V HA 0.482 4.599 4.120 -0.006 0.000 0.274 101 V C 0.829 176.962 176.094 0.065 0.000 1.028 101 V CA -0.520 61.822 62.300 0.071 0.000 0.851 101 V CB 1.249 33.098 31.823 0.044 0.000 1.000 101 V HN 0.934 nan 8.190 nan 0.000 0.456 102 G N 3.084 111.929 108.800 0.075 0.000 2.922 102 G HA2 0.158 4.114 3.960 -0.006 0.000 0.335 102 G HA3 0.158 4.114 3.960 -0.006 0.000 0.335 102 G C 0.617 175.566 174.900 0.083 0.000 1.016 102 G CA -0.424 44.727 45.100 0.086 0.000 1.306 102 G HN 0.590 nan 8.290 nan 0.000 0.465 103 N N 1.151 119.887 118.700 0.060 0.000 2.381 103 N HA -0.049 4.687 4.740 -0.006 0.000 0.182 103 N C 1.724 177.289 175.510 0.091 0.000 1.025 103 N CA 0.821 53.900 53.050 0.049 0.000 0.888 103 N CB 0.337 38.825 38.487 0.001 0.000 0.965 103 N HN 0.510 nan 8.380 nan 0.000 0.438 104 K N -0.338 120.150 120.400 0.147 0.000 2.373 104 K HA 0.283 4.600 4.320 -0.006 0.000 0.200 104 K C 0.101 176.819 176.600 0.196 0.000 1.054 104 K CA -0.240 56.153 56.287 0.178 0.000 1.065 104 K CB 0.990 33.623 32.500 0.222 0.000 0.886 104 K HN -0.033 nan 8.250 nan 0.000 0.546 105 A N 1.603 124.509 122.820 0.143 0.000 2.488 105 A HA 0.188 4.505 4.320 -0.006 0.000 0.249 105 A C -0.191 177.536 177.584 0.238 0.000 1.083 105 A CA -0.092 52.003 52.037 0.096 0.000 0.768 105 A CB -0.200 18.822 19.000 0.036 0.000 1.017 105 A HN 0.036 nan 8.150 nan 0.000 0.496 106 F N 1.425 121.329 119.950 -0.076 0.000 2.589 106 F HA 0.171 4.695 4.527 -0.006 0.000 0.352 106 F C 1.909 177.732 175.800 0.039 0.000 1.168 106 F CA 0.892 58.883 58.000 -0.015 0.000 1.353 106 F CB 0.477 39.470 39.000 -0.011 0.000 1.116 106 F HN 0.649 nan 8.300 nan 0.000 0.608 107 T N -1.468 113.212 114.554 0.209 0.000 3.182 107 T HA 0.279 4.625 4.350 -0.006 0.000 0.277 107 T C -0.181 174.607 174.700 0.147 0.000 1.013 107 T CA -0.475 61.718 62.100 0.155 0.000 0.900 107 T CB -0.315 68.607 68.868 0.090 0.000 1.098 107 T HN 0.655 nan 8.240 nan 0.000 0.543 108 Q N -0.301 119.617 119.800 0.196 0.000 2.544 108 Q HA 0.691 5.027 4.340 -0.006 0.000 0.291 108 Q C -3.301 172.872 176.000 0.289 0.000 1.068 108 Q CA -2.707 53.202 55.803 0.176 0.000 0.785 108 Q CB 0.918 29.708 28.738 0.087 0.000 1.481 108 Q HN -0.115 nan 8.270 nan 0.000 0.430 109 P HA -0.019 nan 4.420 nan 0.000 0.266 109 P C -1.255 176.147 177.300 0.169 0.000 1.186 109 P CA 0.478 63.621 63.100 0.072 0.000 0.767 109 P CB 0.042 31.726 31.700 -0.027 0.000 0.820 110 F N -1.668 118.359 119.950 0.128 0.000 2.675 110 F HA 0.656 5.179 4.527 -0.007 0.000 0.324 110 F C -0.523 175.323 175.800 0.076 0.000 1.106 110 F CA -1.344 56.748 58.000 0.155 0.000 0.970 110 F CB 0.534 39.638 39.000 0.173 0.000 1.385 110 F HN -0.021 nan 8.300 nan 0.000 0.489 111 S N 1.427 117.279 115.700 0.254 0.000 2.523 111 S HA 0.339 4.805 4.470 -0.006 0.000 0.275 111 S C 0.917 175.610 174.600 0.154 0.000 1.281 111 S CA -0.653 57.613 58.200 0.109 0.000 1.050 111 S CB 0.868 64.134 63.200 0.109 0.000 0.937 111 S HN 0.660 nan 8.310 nan 0.000 0.492 112 L N 2.868 124.108 121.223 0.028 0.000 2.465 112 L HA -0.056 4.280 4.340 -0.006 0.000 0.224 112 L C 2.189 179.104 176.870 0.076 0.000 1.145 112 L CA 0.413 55.294 54.840 0.069 0.000 0.834 112 L CB -0.403 41.648 42.059 -0.013 0.000 0.944 112 L HN 0.688 nan 8.230 nan 0.000 0.451 113 N N -1.414 117.319 118.700 0.054 0.000 2.412 113 N HA -0.104 4.632 4.740 -0.006 0.000 0.184 113 N C 0.103 175.632 175.510 0.032 0.000 1.101 113 N CA 0.471 53.541 53.050 0.034 0.000 0.881 113 N CB 0.167 38.667 38.487 0.022 0.000 0.969 113 N HN 0.149 nan 8.380 nan 0.000 0.459 114 D N 0.424 120.853 120.400 0.048 0.000 2.468 114 D HA 0.256 4.892 4.640 -0.006 0.000 0.272 114 D C 0.931 177.213 176.300 -0.031 0.000 1.221 114 D CA -0.400 53.604 54.000 0.007 0.000 0.860 114 D CB 0.313 41.114 40.800 0.002 0.000 1.190 114 D HN -0.035 nan 8.370 nan 0.000 0.509 115 L N 1.499 122.701 121.223 -0.036 0.000 2.056 115 L HA 0.050 4.387 4.340 -0.006 0.000 0.207 115 L C -0.629 176.115 176.870 -0.211 0.000 1.078 115 L CA 0.899 55.675 54.840 -0.107 0.000 0.749 115 L CB -1.252 40.777 42.059 -0.049 0.000 0.901 115 L HN 0.241 nan 8.230 nan 0.000 0.433 116 P HA -0.124 nan 4.420 nan 0.000 0.218 116 P C 1.536 178.690 177.300 -0.244 0.000 1.149 116 P CA 1.585 64.567 63.100 -0.198 0.000 0.817 116 P CB -0.167 31.450 31.700 -0.138 0.000 0.785 117 G N -0.157 108.516 108.800 -0.212 0.000 2.598 117 G HA2 -0.065 3.891 3.960 -0.006 0.000 0.215 117 G HA3 -0.065 3.891 3.960 -0.006 0.000 0.215 117 G C 1.085 175.698 174.900 -0.478 0.000 1.131 117 G CA 0.490 45.459 45.100 -0.218 0.000 0.785 117 G HN 0.367 nan 8.290 nan 0.000 0.539 118 A N 0.268 122.647 122.820 -0.735 0.000 2.929 118 A HA 0.539 4.855 4.320 -0.006 0.000 0.279 118 A C 1.537 178.304 177.584 -1.362 0.000 1.418 118 A CA 0.581 51.636 52.037 -1.637 0.000 1.035 118 A CB -0.957 17.314 19.000 -1.216 0.000 1.047 118 A HN 1.458 nan 8.150 nan 0.000 0.609 119 G N 0.508 108.856 108.800 -0.754 0.000 2.256 119 G HA2 -0.235 3.722 3.960 -0.006 0.000 0.272 119 G HA3 -0.235 3.722 3.960 -0.006 0.000 0.272 119 G C 0.333 175.098 174.900 -0.225 0.000 1.076 119 G CA -0.113 44.842 45.100 -0.241 0.000 0.882 119 G HN 0.926 nan 8.290 nan 0.000 0.497 120 R N -2.790 117.516 120.500 -0.324 0.000 3.332 120 R HA -0.234 4.102 4.340 -0.006 0.000 0.263 120 R C 1.457 177.627 176.300 -0.218 0.000 1.053 120 R CA 1.582 57.494 56.100 -0.313 0.000 0.705 120 R CB -2.405 27.565 30.300 -0.549 0.000 1.166 120 R HN 0.749 nan 8.270 nan 0.000 0.427 121 M N 1.581 120.998 119.600 -0.305 0.000 2.279 121 M HA -0.127 4.349 4.480 -0.006 0.000 0.264 121 M C 1.825 178.023 176.300 -0.170 0.000 1.062 121 M CA 2.379 57.501 55.300 -0.296 0.000 1.099 121 M CB -0.131 32.117 32.600 -0.587 0.000 1.394 121 M HN 0.311 nan 8.290 nan 0.000 0.426 122 D N -0.930 119.380 120.400 -0.150 0.000 2.182 122 D HA -0.151 4.485 4.640 -0.006 0.000 0.201 122 D C 1.758 178.028 176.300 -0.050 0.000 0.986 122 D CA 1.571 55.521 54.000 -0.082 0.000 0.847 122 D CB -0.991 39.761 40.800 -0.081 0.000 0.942 122 D HN 0.350 nan 8.370 nan 0.000 0.467 123 V N 0.592 120.476 119.914 -0.050 0.000 2.295 123 V HA -0.230 3.887 4.120 -0.006 0.000 0.246 123 V C 2.718 178.817 176.094 0.007 0.000 1.049 123 V CA 1.127 63.424 62.300 -0.005 0.000 1.024 123 V CB -0.543 31.304 31.823 0.039 0.000 0.648 123 V HN 0.102 nan 8.190 nan 0.000 0.447 124 L N -0.426 120.799 121.223 0.004 0.000 2.046 124 L HA -0.162 4.175 4.340 -0.006 0.000 0.208 124 L C 2.562 179.448 176.870 0.026 0.000 1.077 124 L CA 1.863 56.717 54.840 0.023 0.000 0.747 124 L CB -1.257 40.816 42.059 0.023 0.000 0.896 124 L HN 0.362 nan 8.230 nan 0.000 0.432 125 C N -0.886 118.425 119.300 0.018 0.000 2.413 125 C HA -0.164 4.293 4.460 -0.006 0.000 0.276 125 C C 2.873 177.880 174.990 0.029 0.000 1.236 125 C CA 0.560 59.601 59.018 0.038 0.000 1.735 125 C CB -0.947 26.817 27.740 0.039 0.000 2.031 125 C HN 0.462 nan 8.230 nan 0.000 0.474 126 R N -0.358 120.147 120.500 0.008 0.000 2.081 126 R HA -0.141 4.195 4.340 -0.006 0.000 0.235 126 R C 2.171 178.467 176.300 -0.007 0.000 1.131 126 R CA 1.764 57.864 56.100 -0.001 0.000 0.960 126 R CB -0.652 29.641 30.300 -0.012 0.000 0.856 126 R HN 0.547 nan 8.270 nan 0.000 0.436 127 C N -0.227 119.065 119.300 -0.013 0.000 2.429 127 C HA -0.074 4.383 4.460 -0.006 0.000 0.277 127 C C 2.712 177.663 174.990 -0.065 0.000 1.262 127 C CA 1.027 60.015 59.018 -0.051 0.000 1.733 127 C CB -0.765 26.961 27.740 -0.022 0.000 2.010 127 C HN 0.544 nan 8.230 nan 0.000 0.483 128 T N 0.082 114.632 114.554 -0.006 0.000 2.708 128 T HA -0.191 4.155 4.350 -0.006 0.000 0.266 128 T C 2.048 176.778 174.700 0.050 0.000 1.037 128 T CA 1.966 64.072 62.100 0.011 0.000 1.146 128 T CB -0.455 68.441 68.868 0.046 0.000 0.865 128 T HN 0.621 nan 8.240 nan 0.000 0.435 129 S N 0.608 116.378 115.700 0.116 0.000 2.353 129 S HA -0.176 4.290 4.470 -0.006 0.000 0.222 129 S C 2.140 176.867 174.600 0.211 0.000 1.035 129 S CA 1.140 59.496 58.200 0.259 0.000 1.025 129 S CB -0.367 62.905 63.200 0.120 0.000 0.902 129 S HN 0.316 nan 8.310 nan 0.000 0.440 130 Q N 0.678 120.510 119.800 0.053 0.000 2.224 130 Q HA 0.122 4.458 4.340 -0.006 0.000 0.203 130 Q C 2.371 178.349 176.000 -0.035 0.000 0.970 130 Q CA 1.248 57.055 55.803 0.006 0.000 0.865 130 Q CB -0.872 27.839 28.738 -0.045 0.000 0.922 130 Q HN 0.690 nan 8.270 nan 0.000 0.445 131 A N 0.113 122.843 122.820 -0.151 0.000 1.929 131 A HA -0.042 4.274 4.320 -0.006 0.000 0.216 131 A C 2.088 179.701 177.584 0.049 0.000 1.176 131 A CA 0.861 52.744 52.037 -0.257 0.000 0.628 131 A CB -0.282 18.456 19.000 -0.435 0.000 0.816 131 A HN 0.302 nan 8.150 nan 0.000 0.444 132 L N -2.483 118.696 121.223 -0.074 0.000 2.316 132 L HA 0.245 4.581 4.340 -0.006 0.000 0.207 132 L C -0.080 176.555 176.870 -0.392 0.000 1.070 132 L CA -0.065 54.609 54.840 -0.277 0.000 0.820 132 L CB 0.007 41.742 42.059 -0.539 0.000 0.992 132 L HN 0.252 nan 8.230 nan 0.000 0.466 133 F N 0.791 120.698 119.950 -0.073 0.000 2.421 133 F HA 0.478 5.002 4.527 -0.004 0.000 0.337 133 F C 0.394 176.106 175.800 -0.148 0.000 1.105 133 F CA -0.923 57.019 58.000 -0.096 0.000 1.049 133 F CB 1.160 40.117 39.000 -0.071 0.000 1.139 133 F HN -0.161 nan 8.300 nan 0.000 0.479 134 I N -1.475 119.085 120.570 -0.017 0.000 3.516 134 I HA 0.498 4.664 4.170 -0.006 0.000 0.297 134 I C 1.007 177.064 176.117 -0.100 0.000 1.139 134 I CA -0.766 60.459 61.300 -0.124 0.000 1.020 134 I CB 1.473 39.300 38.000 -0.289 0.000 1.341 134 I HN 0.486 nan 8.210 nan 0.000 0.490 135 S N 0.035 115.660 115.700 -0.125 0.000 2.399 135 S HA -0.251 4.216 4.470 -0.006 0.000 0.231 135 S C 1.787 176.397 174.600 0.016 0.000 1.022 135 S CA 1.566 59.739 58.200 -0.045 0.000 0.983 135 S CB -1.159 62.020 63.200 -0.036 0.000 0.803 135 S HN 0.961 nan 8.310 nan 0.000 0.480 136 H N 0.263 119.337 119.070 0.006 0.000 2.548 136 H HA 0.455 5.007 4.556 -0.007 0.000 0.268 136 H C 1.097 176.446 175.328 0.035 0.000 0.975 136 H CA 0.263 56.316 56.048 0.007 0.000 1.195 136 H CB -0.129 29.622 29.762 -0.018 0.000 1.397 136 H HN 0.610 nan 8.280 nan 0.000 0.572 137 G N 1.059 109.989 108.800 0.217 0.000 2.247 137 G HA2 0.025 3.982 3.960 -0.006 0.000 0.229 137 G HA3 0.025 3.982 3.960 -0.006 0.000 0.229 137 G C -1.312 173.659 174.900 0.120 0.000 1.345 137 G CA -0.352 44.914 45.100 0.276 0.000 1.100 137 G HN 0.163 nan 8.290 nan 0.000 0.473 138 I N 1.351 121.944 120.570 0.039 0.000 2.440 138 I HA 0.386 4.552 4.170 -0.006 0.000 0.294 138 I C 0.771 176.846 176.117 -0.071 0.000 0.995 138 I CA -0.623 60.559 61.300 -0.197 0.000 1.306 138 I CB 1.426 39.252 38.000 -0.290 0.000 1.407 138 I HN 0.309 nan 8.210 nan 0.000 0.501 139 R N 5.709 126.133 120.500 -0.127 0.000 2.343 139 R HA 0.163 4.499 4.340 -0.006 0.000 0.326 139 R C 0.674 176.984 176.300 0.015 0.000 1.055 139 R CA -0.160 55.920 56.100 -0.034 0.000 0.961 139 R CB 0.378 30.644 30.300 -0.057 0.000 0.978 139 R HN 0.527 nan 8.270 nan 0.000 0.443 140 R N 1.439 121.972 120.500 0.055 0.000 2.307 140 R HA -0.070 4.266 4.340 -0.006 0.000 0.199 140 R C 0.338 176.680 176.300 0.070 0.000 1.000 140 R CA 0.836 56.965 56.100 0.047 0.000 1.023 140 R CB 0.155 30.481 30.300 0.045 0.000 0.908 140 R HN 0.645 nan 8.270 nan 0.000 0.473 141 D N -0.567 119.898 120.400 0.108 0.000 2.368 141 D HA 0.020 4.656 4.640 -0.006 0.000 0.218 141 D C 0.104 176.511 176.300 0.179 0.000 1.112 141 D CA -0.055 54.023 54.000 0.131 0.000 0.834 141 D CB 0.218 41.108 40.800 0.150 0.000 0.953 141 D HN -0.178 nan 8.370 nan 0.000 0.505 142 V N 0.465 120.483 119.914 0.173 0.000 2.547 142 V HA 0.370 4.486 4.120 -0.006 0.000 0.299 142 V C 0.068 176.260 176.094 0.164 0.000 1.040 142 V CA -0.727 61.717 62.300 0.239 0.000 0.913 142 V CB 1.975 33.979 31.823 0.302 0.000 0.992 142 V HN 0.006 nan 8.190 nan 0.000 0.449 143 E N 2.334 122.654 120.200 0.199 0.000 2.238 143 E HA 0.637 4.983 4.350 -0.006 0.000 0.267 143 E C -1.598 175.054 176.600 0.087 0.000 0.887 143 E CA -0.704 55.729 56.400 0.055 0.000 0.769 143 E CB 2.772 32.495 29.700 0.038 0.000 1.187 143 E HN 0.400 nan 8.360 nan 0.000 0.416 144 V N 3.213 123.084 119.914 -0.071 0.000 2.417 144 V HA 0.317 4.433 4.120 -0.006 0.000 0.291 144 V C -1.242 174.750 176.094 -0.170 0.000 1.024 144 V CA -0.683 61.636 62.300 0.031 0.000 0.861 144 V CB 0.535 32.371 31.823 0.021 0.000 0.985 144 V HN 0.585 nan 8.190 nan 0.000 0.436 145 Y N 5.026 125.375 120.300 0.082 0.000 2.341 145 Y HA 0.660 5.206 4.550 -0.006 0.000 0.338 145 Y C -0.051 175.920 175.900 0.118 0.000 0.965 145 Y CA -0.647 57.508 58.100 0.092 0.000 1.108 145 Y CB 1.693 40.211 38.460 0.096 0.000 1.180 145 Y HN 0.415 nan 8.280 nan 0.000 0.458 146 L N 5.116 126.489 121.223 0.251 0.000 2.322 146 L HA 0.513 4.849 4.340 -0.006 0.000 0.281 146 L C -1.123 175.873 176.870 0.210 0.000 1.014 146 L CA -1.030 53.927 54.840 0.195 0.000 0.815 146 L CB 1.748 43.894 42.059 0.145 0.000 1.247 146 L HN 0.435 nan 8.230 nan 0.000 0.421 147 L N 4.768 126.090 121.223 0.164 0.000 2.305 147 L HA 0.579 4.915 4.340 -0.006 0.000 0.284 147 L C -1.191 175.743 176.870 0.106 0.000 1.013 147 L CA -0.164 54.756 54.840 0.134 0.000 0.819 147 L CB 1.371 43.489 42.059 0.100 0.000 1.227 147 L HN 0.389 nan 8.230 nan 0.000 0.417 148 L N 6.460 127.746 121.223 0.105 0.000 2.319 148 L HA 0.438 4.774 4.340 -0.006 0.000 0.281 148 L C 0.309 177.229 176.870 0.085 0.000 1.005 148 L CA 0.062 54.961 54.840 0.099 0.000 0.828 148 L CB 1.635 43.762 42.059 0.113 0.000 1.227 148 L HN 0.626 nan 8.230 nan 0.000 0.415 149 L N 2.268 123.538 121.223 0.079 0.000 2.906 149 L HA 0.393 4.730 4.340 -0.006 0.000 0.255 149 L C 1.218 178.128 176.870 0.067 0.000 1.166 149 L CA -0.185 54.692 54.840 0.061 0.000 0.977 149 L CB 0.301 42.388 42.059 0.046 0.000 1.313 149 L HN 0.738 nan 8.230 nan 0.000 0.549 150 G N 0.932 109.793 108.800 0.101 0.000 2.588 150 G HA2 0.352 4.308 3.960 -0.006 0.000 0.281 150 G HA3 0.352 4.308 3.960 -0.006 0.000 0.281 150 G C -2.484 172.440 174.900 0.039 0.000 1.236 150 G CA -0.818 44.350 45.100 0.114 0.000 0.969 150 G HN -0.161 nan 8.290 nan 0.000 0.504 151 P HA 0.193 nan 4.420 nan 0.000 0.274 151 P C -2.214 174.952 177.300 -0.222 0.000 1.246 151 P CA -1.203 61.810 63.100 -0.145 0.000 0.795 151 P CB 1.949 33.529 31.700 -0.201 0.000 1.006 152 P HA 0.094 nan 4.420 nan 0.000 0.264 152 P C 0.546 177.819 177.300 -0.045 0.000 1.259 152 P CA 0.503 63.543 63.100 -0.101 0.000 0.841 152 P CB 0.559 32.201 31.700 -0.097 0.000 1.232 153 S N 0.994 116.682 115.700 -0.020 0.000 2.327 153 S HA 0.385 4.851 4.470 -0.006 0.000 0.203 153 S C -2.601 172.006 174.600 0.012 0.000 1.326 153 S CA -1.519 56.681 58.200 -0.001 0.000 1.248 153 S CB -0.065 63.140 63.200 0.007 0.000 1.199 153 S HN -0.025 nan 8.310 nan 0.000 0.422 154 P HA 0.457 nan 4.420 nan 0.000 0.278 154 P C -2.732 174.574 177.300 0.008 0.000 1.258 154 P CA -1.385 61.727 63.100 0.020 0.000 0.811 154 P CB -0.035 31.679 31.700 0.022 0.000 1.063 155 P HA 0.414 nan 4.420 nan 0.000 0.281 155 P C -0.805 176.509 177.300 0.024 0.000 1.249 155 P CA -0.314 62.796 63.100 0.017 0.000 0.810 155 P CB 1.414 33.116 31.700 0.004 0.000 1.008 156 K N 0.345 120.776 120.400 0.051 0.000 2.426 156 K HA 0.570 4.886 4.320 -0.006 0.000 0.251 156 K C -0.610 176.053 176.600 0.105 0.000 0.941 156 K CA -0.628 55.699 56.287 0.067 0.000 0.808 156 K CB 2.181 34.737 32.500 0.093 0.000 1.265 156 K HN 0.581 nan 8.250 nan 0.000 0.432 157 S N 1.425 117.206 115.700 0.135 0.000 2.570 157 S HA 0.668 5.135 4.470 -0.006 0.000 0.286 157 S C -0.495 174.367 174.600 0.436 0.000 1.099 157 S CA -0.903 57.452 58.200 0.259 0.000 0.913 157 S CB 1.306 64.669 63.200 0.270 0.000 1.085 157 S HN 0.470 nan 8.310 nan 0.000 0.480 158 I N 1.865 122.687 120.570 0.419 0.000 2.498 158 I HA 0.431 4.598 4.170 -0.006 0.000 0.290 158 I C -1.443 174.748 176.117 0.123 0.000 1.032 158 I CA -0.926 60.567 61.300 0.321 0.000 1.073 158 I CB 2.000 40.113 38.000 0.188 0.000 1.251 158 I HN 0.577 nan 8.210 nan 0.000 0.426 159 L N 8.168 129.291 121.223 -0.166 0.000 2.313 159 L HA 0.646 4.982 4.340 -0.006 0.000 0.283 159 L C -1.158 175.531 176.870 -0.302 0.000 1.013 159 L CA -0.009 54.480 54.840 -0.584 0.000 0.816 159 L CB 1.240 42.526 42.059 -1.289 0.000 1.236 159 L HN 0.411 nan 8.230 nan 0.000 0.419 160 I N 5.163 125.558 120.570 -0.292 0.000 2.389 160 I HA 0.385 4.552 4.170 -0.006 0.000 0.288 160 I C -0.261 175.751 176.117 -0.175 0.000 0.999 160 I CA -0.535 60.665 61.300 -0.167 0.000 1.129 160 I CB 1.286 39.214 38.000 -0.121 0.000 1.288 160 I HN 0.486 nan 8.210 nan 0.000 0.444 161 K N 4.746 125.085 120.400 -0.101 0.000 2.264 161 K HA 0.289 4.606 4.320 -0.006 0.000 0.277 161 K C 1.157 177.727 176.600 -0.051 0.000 1.067 161 K CA -0.304 55.940 56.287 -0.072 0.000 0.900 161 K CB 1.740 34.229 32.500 -0.018 0.000 1.124 161 K HN 0.871 nan 8.250 nan 0.000 0.469 162 G N 2.992 111.762 108.800 -0.050 0.000 2.503 162 G HA2 -0.312 3.644 3.960 -0.006 0.000 0.221 162 G HA3 -0.312 3.644 3.960 -0.006 0.000 0.221 162 G C 1.017 175.894 174.900 -0.038 0.000 1.131 162 G CA 1.289 46.350 45.100 -0.065 0.000 0.756 162 G HN 0.751 nan 8.290 nan 0.000 0.572 163 D N -0.235 120.162 120.400 -0.006 0.000 2.363 163 D HA 0.035 4.671 4.640 -0.006 0.000 0.220 163 D C 1.718 178.025 176.300 0.010 0.000 0.994 163 D CA 0.722 54.726 54.000 0.007 0.000 0.890 163 D CB -0.139 40.673 40.800 0.019 0.000 0.906 163 D HN 0.487 nan 8.370 nan 0.000 0.530 164 E N -0.554 119.652 120.200 0.011 0.000 2.474 164 E HA 0.140 4.487 4.350 -0.006 0.000 0.215 164 E C 0.168 176.781 176.600 0.021 0.000 0.867 164 E CA -0.217 56.199 56.400 0.027 0.000 1.135 164 E CB 1.541 31.275 29.700 0.057 0.000 1.147 164 E HN 0.015 nan 8.360 nan 0.000 0.534 165 V N 1.962 121.875 119.914 -0.002 0.000 2.740 165 V HA 0.134 4.250 4.120 -0.006 0.000 0.303 165 V C -0.307 175.799 176.094 0.020 0.000 1.054 165 V CA 0.384 62.686 62.300 0.003 0.000 1.106 165 V CB 0.584 32.370 31.823 -0.061 0.000 0.957 165 V HN 0.101 nan 8.190 nan 0.000 0.486 166 R N 4.445 124.982 120.500 0.062 0.000 2.837 166 R HA 0.656 4.992 4.340 -0.006 0.000 0.271 166 R C 0.011 176.378 176.300 0.112 0.000 0.993 166 R CA -0.931 55.210 56.100 0.069 0.000 0.931 166 R CB 1.452 31.784 30.300 0.054 0.000 1.206 166 R HN 0.708 nan 8.270 nan 0.000 0.474 167 R N -0.227 120.339 120.500 0.109 0.000 3.776 167 R HA -0.190 4.146 4.340 -0.006 0.000 0.312 167 R C -0.415 176.036 176.300 0.251 0.000 1.181 167 R CA 0.864 57.044 56.100 0.132 0.000 0.836 167 R CB -1.489 28.857 30.300 0.076 0.000 1.324 167 R HN 0.549 nan 8.270 nan 0.000 0.501 168 M N 0.370 120.096 119.600 0.210 0.000 2.436 168 M HA 0.439 4.915 4.480 -0.006 0.000 0.331 168 M C -0.645 175.843 176.300 0.313 0.000 1.135 168 M CA -0.312 55.126 55.300 0.230 0.000 0.987 168 M CB 2.138 34.743 32.600 0.009 0.000 1.687 168 M HN 0.071 nan 8.290 nan 0.000 0.445 169 S N 2.894 118.680 115.700 0.143 0.000 2.634 169 S HA 0.594 5.061 4.470 -0.006 0.000 0.296 169 S C -2.244 172.014 174.600 -0.569 0.000 1.104 169 S CA -1.093 56.969 58.200 -0.230 0.000 0.920 169 S CB 1.961 65.089 63.200 -0.120 0.000 1.111 169 S HN 0.579 nan 8.310 nan 0.000 0.493 170 P HA 0.038 nan 4.420 nan 0.000 0.241 170 P C -0.174 176.954 177.300 -0.288 0.000 1.191 170 P CA 0.335 62.948 63.100 -0.812 0.000 0.771 170 P CB -0.395 30.823 31.700 -0.803 0.000 0.929 171 D N 0.384 120.663 120.400 -0.203 0.000 2.339 171 D HA -0.003 4.634 4.640 -0.006 0.000 0.245 171 D C 0.722 177.002 176.300 -0.034 0.000 1.115 171 D CA -0.287 53.655 54.000 -0.097 0.000 0.917 171 D CB 1.669 42.423 40.800 -0.076 0.000 1.192 171 D HN 0.082 nan 8.370 nan 0.000 0.428 172 E N 0.533 120.725 120.200 -0.013 0.000 2.077 172 E HA -0.209 4.137 4.350 -0.006 0.000 0.193 172 E C 2.079 178.710 176.600 0.051 0.000 0.989 172 E CA 0.832 57.244 56.400 0.020 0.000 0.800 172 E CB 0.031 29.737 29.700 0.009 0.000 0.746 172 E HN 0.457 nan 8.360 nan 0.000 0.452 173 R N 0.963 121.485 120.500 0.037 0.000 2.096 173 R HA -0.126 4.210 4.340 -0.006 0.000 0.235 173 R C 2.320 178.663 176.300 0.072 0.000 1.127 173 R CA 1.179 57.311 56.100 0.054 0.000 0.968 173 R CB -0.099 30.216 30.300 0.026 0.000 0.861 173 R HN 0.152 nan 8.270 nan 0.000 0.440 174 N N 0.208 118.949 118.700 0.068 0.000 2.058 174 N HA -0.146 4.590 4.740 -0.006 0.000 0.191 174 N C 1.669 177.327 175.510 0.246 0.000 1.037 174 N CA 1.749 54.870 53.050 0.118 0.000 0.848 174 N CB 0.002 38.547 38.487 0.095 0.000 1.021 174 N HN 0.047 nan 8.380 nan 0.000 0.422 175 V N 1.973 122.011 119.914 0.206 0.000 2.295 175 V HA -0.207 3.909 4.120 -0.006 0.000 0.246 175 V C 2.735 178.982 176.094 0.256 0.000 1.049 175 V CA 1.848 64.288 62.300 0.232 0.000 1.024 175 V CB -1.208 30.703 31.823 0.146 0.000 0.648 175 V HN 0.432 nan 8.190 nan 0.000 0.447 176 A N 0.695 123.645 122.820 0.216 0.000 1.927 176 A HA -0.215 4.101 4.320 -0.006 0.000 0.220 176 A C 2.431 180.163 177.584 0.247 0.000 1.185 176 A CA 2.318 54.535 52.037 0.300 0.000 0.639 176 A CB -1.364 17.820 19.000 0.306 0.000 0.820 176 A HN 0.564 nan 8.150 nan 0.000 0.451 177 G N -1.600 107.281 108.800 0.134 0.000 2.418 177 G HA2 -0.258 3.699 3.960 -0.006 0.000 0.217 177 G HA3 -0.258 3.699 3.960 -0.006 0.000 0.217 177 G C 1.486 176.399 174.900 0.022 0.000 1.158 177 G CA 1.056 46.162 45.100 0.010 0.000 0.771 177 G HN 0.733 nan 8.290 nan 0.000 0.545 178 H N 0.342 119.488 119.070 0.126 0.000 2.321 178 H HA -0.010 4.542 4.556 -0.007 0.000 0.300 178 H C 2.729 178.157 175.328 0.166 0.000 1.087 178 H CA 1.332 57.497 56.048 0.196 0.000 1.319 178 H CB -0.019 29.867 29.762 0.206 0.000 1.379 178 H HN 0.327 nan 8.280 nan 0.000 0.501 179 I N 0.805 121.555 120.570 0.301 0.000 2.226 179 I HA -0.254 3.913 4.170 -0.006 0.000 0.245 179 I C 2.730 179.007 176.117 0.267 0.000 1.100 179 I CA 1.155 62.624 61.300 0.282 0.000 1.374 179 I CB -0.187 38.010 38.000 0.328 0.000 1.057 179 I HN 0.129 nan 8.210 nan 0.000 0.413 180 K N 1.513 122.025 120.400 0.187 0.000 2.057 180 K HA -0.217 4.100 4.320 -0.006 0.000 0.207 180 K C 2.104 178.705 176.600 0.002 0.000 1.049 180 K CA 1.526 57.786 56.287 -0.046 0.000 0.931 180 K CB 0.045 32.278 32.500 -0.445 0.000 0.714 180 K HN 0.185 nan 8.250 nan 0.000 0.440 181 K N 0.036 120.455 120.400 0.033 0.000 2.063 181 K HA -0.136 4.180 4.320 -0.006 0.000 0.208 181 K C 2.159 178.800 176.600 0.067 0.000 1.048 181 K CA 1.380 57.700 56.287 0.055 0.000 0.928 181 K CB -0.200 32.367 32.500 0.112 0.000 0.713 181 K HN 0.218 nan 8.250 nan 0.000 0.442 182 A N 1.292 124.162 122.820 0.084 0.000 1.933 182 A HA -0.129 4.187 4.320 -0.006 0.000 0.218 182 A C 2.017 179.662 177.584 0.103 0.000 1.175 182 A CA 1.280 53.362 52.037 0.075 0.000 0.628 182 A CB -0.606 18.449 19.000 0.091 0.000 0.814 182 A HN 0.192 nan 8.150 nan 0.000 0.444 183 L N -1.072 120.230 121.223 0.133 0.000 2.465 183 L HA -0.063 4.273 4.340 -0.006 0.000 0.224 183 L C 2.609 179.539 176.870 0.100 0.000 1.145 183 L CA 0.581 55.508 54.840 0.145 0.000 0.834 183 L CB -0.265 41.930 42.059 0.226 0.000 0.944 183 L HN 0.448 nan 8.230 nan 0.000 0.451 184 A N -0.789 122.073 122.820 0.070 0.000 2.195 184 A HA 0.152 4.469 4.320 -0.006 0.000 0.210 184 A C 0.959 178.569 177.584 0.044 0.000 1.165 184 A CA -0.004 52.062 52.037 0.047 0.000 0.806 184 A CB 0.067 19.082 19.000 0.025 0.000 0.847 184 A HN 0.084 nan 8.150 nan 0.000 0.482 185 V N 2.300 122.244 119.914 0.051 0.000 2.530 185 V HA 0.104 4.220 4.120 -0.006 0.000 0.282 185 V C -0.033 176.089 176.094 0.046 0.000 1.048 185 V CA -0.631 61.697 62.300 0.046 0.000 0.997 185 V CB 1.045 32.898 31.823 0.049 0.000 0.987 185 V HN 0.392 nan 8.190 nan 0.000 0.477 186 E N 3.649 123.871 120.200 0.038 0.000 2.324 186 E HA 0.311 4.657 4.350 -0.006 0.000 0.271 186 E C -0.207 176.415 176.600 0.037 0.000 1.028 186 E CA 0.063 56.483 56.400 0.033 0.000 0.890 186 E CB 1.062 30.778 29.700 0.025 0.000 1.004 186 E HN 0.894 nan 8.360 nan 0.000 0.431 187 C N 0.401 119.721 119.300 0.033 0.000 3.318 187 C HA 0.918 5.374 4.460 -0.006 0.000 0.322 187 C C 0.570 175.565 174.990 0.008 0.000 1.398 187 C CA -0.576 58.461 59.018 0.032 0.000 1.339 187 C CB 1.217 28.988 27.740 0.052 0.000 1.668 187 C HN 0.694 nan 8.230 nan 0.000 0.462 188 G N 0.445 109.241 108.800 -0.006 0.000 3.039 188 G HA2 0.486 4.442 3.960 -0.006 0.000 0.159 188 G HA3 0.486 4.442 3.960 -0.006 0.000 0.159 188 G C 0.315 175.168 174.900 -0.078 0.000 1.284 188 G CA -0.345 44.736 45.100 -0.033 0.000 0.996 188 G HN 0.767 nan 8.290 nan 0.000 0.592 189 K N 0.160 120.501 120.400 -0.099 0.000 2.211 189 K HA 0.074 4.390 4.320 -0.006 0.000 0.203 189 K C 1.243 177.694 176.600 -0.248 0.000 1.050 189 K CA 0.328 56.515 56.287 -0.167 0.000 0.945 189 K CB -0.372 32.049 32.500 -0.132 0.000 0.732 189 K HN 0.231 nan 8.250 nan 0.000 0.451 190 S N 0.583 116.190 115.700 -0.155 0.000 2.580 190 S HA 0.131 4.597 4.470 -0.006 0.000 0.274 190 S C -0.284 174.253 174.600 -0.105 0.000 1.329 190 S CA -0.687 57.431 58.200 -0.136 0.000 1.036 190 S CB 0.344 63.534 63.200 -0.017 0.000 0.919 190 S HN 0.165 nan 8.310 nan 0.000 0.515 191 W N 2.249 123.577 121.300 0.048 0.000 2.322 191 W HA 0.239 4.896 4.660 -0.006 0.000 0.328 191 W C 0.712 177.317 176.519 0.143 0.000 1.395 191 W CA -0.041 57.354 57.345 0.084 0.000 1.267 191 W CB 0.282 29.738 29.460 -0.007 0.000 1.259 191 W HN 0.440 nan 8.180 nan 0.000 0.560 192 K N 4.201 124.871 120.400 0.450 0.000 2.292 192 K HA 0.249 4.565 4.320 -0.006 0.000 0.257 192 K C -0.331 176.459 176.600 0.316 0.000 0.940 192 K CA -0.870 55.605 56.287 0.313 0.000 0.811 192 K CB 0.916 33.523 32.500 0.178 0.000 1.120 192 K HN 0.290 nan 8.250 nan 0.000 0.428 193 K N 3.412 123.946 120.400 0.224 0.000 2.416 193 K HA 0.046 4.362 4.320 -0.006 0.000 0.283 193 K C 0.264 176.774 176.600 -0.150 0.000 1.037 193 K CA -0.214 55.993 56.287 -0.133 0.000 0.995 193 K CB 0.818 33.252 32.500 -0.110 0.000 0.938 193 K HN 0.477 nan 8.250 nan 0.000 0.475 194 V N 4.346 124.079 119.914 -0.302 0.000 2.436 194 V HA 0.022 4.139 4.120 -0.006 0.000 0.240 194 V C 0.639 176.610 176.094 -0.204 0.000 1.040 194 V CA 0.812 62.968 62.300 -0.241 0.000 1.052 194 V CB -0.444 31.182 31.823 -0.329 0.000 0.707 194 V HN 0.968 nan 8.190 nan 0.000 0.469 195 H N -2.998 115.984 119.070 -0.146 0.000 2.883 195 H HA 0.336 4.889 4.556 -0.006 0.000 0.277 195 H C -0.702 174.529 175.328 -0.162 0.000 1.451 195 H CA -0.639 55.344 56.048 -0.108 0.000 1.157 195 H CB 0.953 30.690 29.762 -0.042 0.000 1.851 195 H HN -0.000 nan 8.280 nan 0.000 0.566 196 S N 0.044 115.816 115.700 0.120 0.000 2.673 196 S HA 0.222 4.689 4.470 -0.006 0.000 0.308 196 S C 1.403 176.012 174.600 0.014 0.000 1.246 196 S CA 1.354 59.574 58.200 0.033 0.000 1.077 196 S CB -0.305 62.935 63.200 0.067 0.000 0.814 196 S HN 1.045 nan 8.310 nan 0.000 0.503 197 G N 2.104 110.858 108.800 -0.077 0.000 2.168 197 G HA2 -0.241 3.715 3.960 -0.006 0.000 0.263 197 G HA3 -0.241 3.715 3.960 -0.006 0.000 0.263 197 G C 0.007 174.847 174.900 -0.100 0.000 0.977 197 G CA 0.186 45.276 45.100 -0.016 0.000 0.659 197 G HN 0.811 nan 8.290 nan 0.000 0.533 198 V N 0.324 120.025 119.914 -0.356 0.000 2.483 198 V HA 0.709 4.825 4.120 -0.006 0.000 0.297 198 V C -0.527 175.238 176.094 -0.547 0.000 1.027 198 V CA -1.033 61.060 62.300 -0.345 0.000 0.855 198 V CB 1.265 32.860 31.823 -0.381 0.000 0.995 198 V HN 0.275 nan 8.190 nan 0.000 0.424 199 Y N 2.775 122.989 120.300 -0.143 0.000 2.570 199 Y HA 0.811 5.358 4.550 -0.006 0.000 0.345 199 Y C -0.129 175.876 175.900 0.175 0.000 1.014 199 Y CA -1.077 57.020 58.100 -0.005 0.000 1.063 199 Y CB 2.400 40.820 38.460 -0.066 0.000 1.272 199 Y HN 0.440 nan 8.280 nan 0.000 0.477 200 V N 1.730 121.937 119.914 0.489 0.000 3.007 200 V HA 0.881 4.997 4.120 -0.006 0.000 0.311 200 V C -1.071 175.260 176.094 0.395 0.000 1.120 200 V CA -0.239 62.329 62.300 0.447 0.000 0.980 200 V CB 2.096 34.053 31.823 0.224 0.000 1.033 200 V HN 0.935 nan 8.190 nan 0.000 0.429 201 S N 4.935 120.740 115.700 0.174 0.000 2.656 201 S HA 0.587 5.053 4.470 -0.006 0.000 0.273 201 S C -0.326 174.214 174.600 -0.100 0.000 1.168 201 S CA -0.901 57.226 58.200 -0.123 0.000 0.817 201 S CB 1.916 64.717 63.200 -0.666 0.000 1.146 201 S HN 0.726 nan 8.310 nan 0.000 0.475 202 R N 0.383 120.806 120.500 -0.128 0.000 2.480 202 R HA 0.244 4.581 4.340 -0.006 0.000 0.277 202 R C -0.267 175.960 176.300 -0.121 0.000 1.008 202 R CA -0.252 55.798 56.100 -0.084 0.000 1.090 202 R CB 0.016 30.284 30.300 -0.052 0.000 1.234 202 R HN 0.460 nan 8.270 nan 0.000 0.549 203 K N 1.018 121.291 120.400 -0.211 0.000 2.448 203 K HA 0.070 4.386 4.320 -0.006 0.000 0.278 203 K C 0.761 177.303 176.600 -0.096 0.000 1.009 203 K CA 0.001 56.173 56.287 -0.192 0.000 0.995 203 K CB 0.913 33.229 32.500 -0.306 0.000 0.917 203 K HN 0.136 nan 8.250 nan 0.000 0.481 204 G N 1.436 110.191 108.800 -0.075 0.000 2.532 204 G HA2 0.133 4.089 3.960 -0.006 0.000 0.291 204 G HA3 0.133 4.089 3.960 -0.006 0.000 0.291 204 G C 0.699 175.570 174.900 -0.049 0.000 1.349 204 G CA -0.640 44.434 45.100 -0.043 0.000 1.038 204 G HN 0.522 nan 8.290 nan 0.000 0.518 205 L N -0.492 120.707 121.223 -0.040 0.000 1.989 205 L HA -0.041 4.295 4.340 -0.006 0.000 0.211 205 L C 2.685 179.500 176.870 -0.092 0.000 1.071 205 L CA 2.207 57.013 54.840 -0.056 0.000 0.749 205 L CB -0.680 41.349 42.059 -0.050 0.000 0.890 205 L HN 0.730 nan 8.230 nan 0.000 0.431 206 E N -0.397 119.755 120.200 -0.080 0.000 2.049 206 E HA -0.298 4.049 4.350 -0.006 0.000 0.198 206 E C 2.041 178.557 176.600 -0.140 0.000 1.007 206 E CA 2.022 58.365 56.400 -0.095 0.000 0.809 206 E CB -0.176 29.493 29.700 -0.051 0.000 0.749 206 E HN 0.648 nan 8.360 nan 0.000 0.450 207 E N 0.613 120.745 120.200 -0.114 0.000 2.051 207 E HA -0.178 4.168 4.350 -0.006 0.000 0.192 207 E C 2.307 178.820 176.600 -0.146 0.000 0.991 207 E CA 0.800 57.124 56.400 -0.127 0.000 0.799 207 E CB -0.098 29.529 29.700 -0.122 0.000 0.748 207 E HN 0.196 nan 8.360 nan 0.000 0.449 208 L N 0.729 121.875 121.223 -0.129 0.000 1.989 208 L HA -0.222 4.114 4.340 -0.006 0.000 0.211 208 L C 2.450 179.199 176.870 -0.202 0.000 1.071 208 L CA 0.746 55.517 54.840 -0.115 0.000 0.749 208 L CB -0.403 41.620 42.059 -0.061 0.000 0.890 208 L HN 0.229 nan 8.230 nan 0.000 0.431 209 I N 0.106 120.524 120.570 -0.253 0.000 2.194 209 I HA -0.313 3.853 4.170 -0.006 0.000 0.246 209 I C 2.573 178.357 176.117 -0.556 0.000 1.093 209 I CA 1.636 62.709 61.300 -0.377 0.000 1.355 209 I CB -1.004 36.760 38.000 -0.393 0.000 1.046 209 I HN 0.371 nan 8.210 nan 0.000 0.413 210 E N 1.320 121.184 120.200 -0.560 0.000 2.038 210 E HA -0.277 4.069 4.350 -0.006 0.000 0.195 210 E C 2.170 178.634 176.600 -0.227 0.000 1.000 210 E CA 1.980 58.090 56.400 -0.484 0.000 0.803 210 E CB -0.285 29.261 29.700 -0.256 0.000 0.750 210 E HN 0.483 nan 8.360 nan 0.000 0.448 211 E N -0.097 120.012 120.200 -0.152 0.000 2.058 211 E HA -0.203 4.143 4.350 -0.006 0.000 0.194 211 E C 2.185 178.755 176.600 -0.050 0.000 0.997 211 E CA 1.453 57.818 56.400 -0.059 0.000 0.801 211 E CB -0.238 29.465 29.700 0.006 0.000 0.746 211 E HN 0.386 nan 8.360 nan 0.000 0.450 212 L N 1.036 122.194 121.223 -0.109 0.000 2.131 212 L HA -0.147 4.189 4.340 -0.006 0.000 0.210 212 L C 2.733 179.618 176.870 0.026 0.000 1.092 212 L CA 1.241 56.047 54.840 -0.056 0.000 0.759 212 L CB -0.453 41.475 42.059 -0.218 0.000 0.903 212 L HN 0.256 nan 8.230 nan 0.000 0.435 213 S N -0.850 114.821 115.700 -0.049 0.000 2.474 213 S HA -0.156 4.311 4.470 -0.006 0.000 0.235 213 S C 1.571 176.187 174.600 0.027 0.000 0.997 213 S CA 0.847 59.057 58.200 0.017 0.000 0.949 213 S CB -0.228 63.013 63.200 0.069 0.000 0.766 213 S HN 0.507 nan 8.310 nan 0.000 0.517 214 E N 1.217 121.418 120.200 0.001 0.000 2.152 214 E HA -0.013 4.333 4.350 -0.006 0.000 0.192 214 E C 2.059 178.623 176.600 -0.060 0.000 0.983 214 E CA 0.960 57.351 56.400 -0.015 0.000 0.818 214 E CB -0.036 29.657 29.700 -0.012 0.000 0.758 214 E HN 0.675 nan 8.360 nan 0.000 0.467 215 K N -0.519 119.819 120.400 -0.104 0.000 2.313 215 K HA 0.066 4.383 4.320 -0.006 0.000 0.197 215 K C -0.341 176.012 176.600 -0.412 0.000 1.061 215 K CA 0.243 56.351 56.287 -0.299 0.000 0.980 215 K CB 0.536 32.769 32.500 -0.445 0.000 0.888 215 K HN -0.057 nan 8.250 nan 0.000 0.502 216 Y N 0.318 120.573 120.300 -0.076 0.000 2.562 216 Y HA 0.327 4.873 4.550 -0.006 0.000 0.343 216 Y C -0.422 175.415 175.900 -0.105 0.000 1.025 216 Y CA -1.172 56.865 58.100 -0.105 0.000 1.082 216 Y CB 2.164 40.536 38.460 -0.147 0.000 1.264 216 Y HN -0.190 nan 8.280 nan 0.000 0.478 217 S N 2.693 118.430 115.700 0.062 0.000 2.439 217 S HA 0.447 4.913 4.470 -0.006 0.000 0.282 217 S C -0.299 174.254 174.600 -0.078 0.000 1.170 217 S CA -0.617 57.575 58.200 -0.015 0.000 1.054 217 S CB -0.208 62.964 63.200 -0.047 0.000 0.956 217 S HN 0.392 nan 8.310 nan 0.000 0.490 218 I N 3.800 124.339 120.570 -0.052 0.000 2.496 218 I HA 0.258 4.424 4.170 -0.006 0.000 0.285 218 I C -0.189 175.877 176.117 -0.084 0.000 1.080 218 I CA 0.073 61.319 61.300 -0.090 0.000 1.404 218 I CB 0.372 38.353 38.000 -0.032 0.000 1.403 218 I HN 0.486 nan 8.210 nan 0.000 0.539 219 I N 6.821 127.311 120.570 -0.133 0.000 2.466 219 I HA 0.203 4.370 4.170 -0.006 0.000 0.289 219 I C -0.940 175.255 176.117 0.130 0.000 1.026 219 I CA -0.855 60.423 61.300 -0.038 0.000 1.078 219 I CB 1.699 39.608 38.000 -0.152 0.000 1.249 219 I HN 0.400 nan 8.210 nan 0.000 0.429 220 Y N 7.416 127.728 120.300 0.020 0.000 2.341 220 Y HA 0.506 5.052 4.550 -0.006 0.000 0.340 220 Y C -0.903 175.042 175.900 0.075 0.000 0.997 220 Y CA -1.168 56.960 58.100 0.045 0.000 1.149 220 Y CB 0.793 39.269 38.460 0.027 0.000 1.171 220 Y HN 0.366 nan 8.280 nan 0.000 0.494 221 L N 7.635 128.894 121.223 0.060 0.000 2.265 221 L HA 0.475 4.812 4.340 -0.006 0.000 0.288 221 L C -0.192 176.448 176.870 -0.384 0.000 1.058 221 L CA -0.356 54.424 54.840 -0.100 0.000 0.809 221 L CB 0.828 42.918 42.059 0.051 0.000 1.179 221 L HN 0.588 nan 8.230 nan 0.000 0.429 222 K N 1.764 121.920 120.400 -0.407 0.000 2.546 222 K HA 0.219 4.535 4.320 -0.006 0.000 0.264 222 K C 0.078 176.561 176.600 -0.194 0.000 0.937 222 K CA -0.642 55.422 56.287 -0.372 0.000 0.833 222 K CB 2.071 34.203 32.500 -0.614 0.000 1.378 222 K HN 0.435 nan 8.250 nan 0.000 0.432 223 E N 0.491 120.619 120.200 -0.120 0.000 2.219 223 E HA -0.226 4.120 4.350 -0.006 0.000 0.198 223 E C 0.500 177.061 176.600 -0.065 0.000 0.998 223 E CA 1.884 58.241 56.400 -0.071 0.000 0.818 223 E CB 0.053 29.727 29.700 -0.044 0.000 0.741 223 E HN 0.547 nan 8.360 nan 0.000 0.477 224 D N -0.742 119.612 120.400 -0.076 0.000 2.363 224 D HA 0.080 4.716 4.640 -0.006 0.000 0.214 224 D C 0.876 177.141 176.300 -0.058 0.000 1.093 224 D CA 0.009 53.977 54.000 -0.053 0.000 0.837 224 D CB -0.356 40.423 40.800 -0.035 0.000 0.948 224 D HN 0.059 nan 8.370 nan 0.000 0.507 225 G N 0.087 108.835 108.800 -0.087 0.000 2.621 225 G HA2 0.335 4.291 3.960 -0.006 0.000 0.271 225 G HA3 0.335 4.291 3.960 -0.006 0.000 0.271 225 G C -0.278 174.594 174.900 -0.047 0.000 1.236 225 G CA -0.552 44.504 45.100 -0.073 0.000 0.958 225 G HN 0.146 nan 8.290 nan 0.000 0.512 226 V N -0.286 119.608 119.914 -0.034 0.000 2.775 226 V HA 0.161 4.277 4.120 -0.006 0.000 0.299 226 V C 0.415 176.489 176.094 -0.033 0.000 1.062 226 V CA -0.319 61.965 62.300 -0.026 0.000 1.063 226 V CB 1.375 33.188 31.823 -0.017 0.000 0.994 226 V HN 0.837 nan 8.190 nan 0.000 0.483 227 D N 3.207 123.590 120.400 -0.028 0.000 2.455 227 D HA -0.033 4.604 4.640 -0.006 0.000 0.241 227 D C 1.201 177.467 176.300 -0.057 0.000 1.138 227 D CA 0.598 54.576 54.000 -0.037 0.000 0.877 227 D CB 0.563 41.352 40.800 -0.018 0.000 1.187 227 D HN 0.526 nan 8.370 nan 0.000 0.451 228 I N 2.591 123.096 120.570 -0.108 0.000 2.399 228 I HA -0.319 3.847 4.170 -0.006 0.000 0.254 228 I C 1.815 177.852 176.117 -0.134 0.000 1.146 228 I CA 1.555 62.752 61.300 -0.171 0.000 1.412 228 I CB -0.045 37.727 38.000 -0.380 0.000 1.076 228 I HN 0.526 nan 8.210 nan 0.000 0.432 229 S N 0.666 116.316 115.700 -0.083 0.000 2.423 229 S HA -0.107 4.360 4.470 -0.006 0.000 0.231 229 S C 1.404 176.000 174.600 -0.006 0.000 1.014 229 S CA 1.020 59.212 58.200 -0.013 0.000 0.965 229 S CB -0.578 62.639 63.200 0.029 0.000 0.785 229 S HN 0.504 nan 8.310 nan 0.000 0.495 230 N N 2.546 121.238 118.700 -0.014 0.000 2.421 230 N HA 0.457 5.193 4.740 -0.006 0.000 0.201 230 N C -0.073 175.432 175.510 -0.009 0.000 1.198 230 N CA 0.542 53.587 53.050 -0.008 0.000 0.838 230 N CB 0.233 38.715 38.487 -0.008 0.000 1.011 230 N HN 0.641 nan 8.380 nan 0.000 0.463 231 A N 0.041 122.854 122.820 -0.013 0.000 2.454 231 A HA 0.577 4.893 4.320 -0.006 0.000 0.302 231 A C -0.777 176.805 177.584 -0.002 0.000 1.079 231 A CA -0.692 51.340 52.037 -0.009 0.000 0.731 231 A CB 1.512 20.505 19.000 -0.010 0.000 1.299 231 A HN 0.108 nan 8.150 nan 0.000 0.413 232 Q N 1.405 121.205 119.800 -0.001 0.000 2.340 232 Q HA 0.611 4.947 4.340 -0.006 0.000 0.259 232 Q C -1.407 174.594 176.000 0.002 0.000 0.964 232 Q CA -0.137 55.668 55.803 0.003 0.000 0.900 232 Q CB 0.584 29.322 28.738 -0.001 0.000 1.228 232 Q HN 0.640 nan 8.270 nan 0.000 0.449 233 L N 6.366 127.597 121.223 0.013 0.000 2.417 233 L HA 0.456 4.792 4.340 -0.006 0.000 0.268 233 L C -1.629 175.237 176.870 -0.007 0.000 1.158 233 L CA -1.886 52.960 54.840 0.011 0.000 0.819 233 L CB 0.365 42.459 42.059 0.058 0.000 1.112 233 L HN 0.699 nan 8.230 nan 0.000 0.458 234 P HA 0.187 nan 4.420 nan 0.000 0.274 234 P C -2.325 174.960 177.300 -0.025 0.000 1.256 234 P CA -1.346 61.734 63.100 -0.033 0.000 0.795 234 P CB 0.121 31.791 31.700 -0.050 0.000 1.038 235 P HA -0.012 nan 4.420 nan 0.000 0.241 235 P C 0.082 177.380 177.300 -0.004 0.000 1.191 235 P CA 0.919 64.011 63.100 -0.014 0.000 0.771 235 P CB -0.014 31.673 31.700 -0.022 0.000 0.929 236 N N -0.709 117.984 118.700 -0.012 0.000 2.679 236 N HA 0.190 4.927 4.740 -0.006 0.000 0.302 236 N C -2.965 172.582 175.510 0.063 0.000 1.941 236 N CA -2.069 50.999 53.050 0.030 0.000 0.875 236 N CB 0.120 38.580 38.487 -0.046 0.000 1.278 236 N HN 0.098 nan 8.380 nan 0.000 0.490 237 P HA 0.146 nan 4.420 nan 0.000 0.276 237 P C -0.402 176.570 177.300 -0.545 0.000 1.230 237 P CA -0.439 62.412 63.100 -0.415 0.000 0.776 237 P CB 1.599 32.848 31.700 -0.751 0.000 0.888 238 L N 4.336 125.187 121.223 -0.621 0.000 2.305 238 L HA 0.495 4.831 4.340 -0.006 0.000 0.284 238 L C -1.001 175.472 176.870 -0.661 0.000 1.013 238 L CA -0.705 53.665 54.840 -0.784 0.000 0.819 238 L CB 0.303 41.880 42.059 -0.803 0.000 1.227 238 L HN 0.100 nan 8.230 nan 0.000 0.417 239 F N 4.929 124.638 119.950 -0.401 0.000 2.405 239 F HA 0.420 4.944 4.527 -0.006 0.000 0.355 239 F C 0.123 175.904 175.800 -0.033 0.000 1.121 239 F CA -0.626 57.270 58.000 -0.175 0.000 1.112 239 F CB 1.373 40.281 39.000 -0.153 0.000 1.126 239 F HN 0.069 nan 8.300 nan 0.000 0.481 240 V N 5.774 125.807 119.914 0.199 0.000 2.432 240 V HA 0.396 4.512 4.120 -0.006 0.000 0.275 240 V C 0.113 176.386 176.094 0.298 0.000 1.043 240 V CA -0.539 61.877 62.300 0.194 0.000 0.925 240 V CB 1.120 33.010 31.823 0.112 0.000 0.985 240 V HN 0.556 nan 8.190 nan 0.000 0.466 241 I N 3.505 124.217 120.570 0.237 0.000 2.533 241 I HA 0.559 4.725 4.170 -0.006 0.000 0.290 241 I C 0.751 176.968 176.117 0.166 0.000 1.056 241 I CA -0.396 61.031 61.300 0.211 0.000 1.057 241 I CB 2.101 40.207 38.000 0.177 0.000 1.240 241 I HN 0.708 nan 8.210 nan 0.000 0.423 242 G N 3.099 111.995 108.800 0.161 0.000 2.572 242 G HA2 0.354 4.310 3.960 -0.006 0.000 0.261 242 G HA3 0.354 4.310 3.960 -0.006 0.000 0.261 242 G C -0.458 174.477 174.900 0.058 0.000 1.197 242 G CA -0.336 44.822 45.100 0.096 0.000 0.870 242 G HN 0.699 nan 8.290 nan 0.000 0.548 243 D N -1.693 118.719 120.400 0.019 0.000 2.398 243 D HA 0.007 4.643 4.640 -0.006 0.000 0.264 243 D C 1.890 178.186 176.300 -0.006 0.000 1.263 243 D CA 0.116 54.140 54.000 0.040 0.000 1.037 243 D CB -0.200 40.642 40.800 0.069 0.000 1.101 243 D HN 0.608 nan 8.370 nan 0.000 0.551 244 H N -0.747 118.331 119.070 0.014 0.000 2.421 244 H HA -0.274 4.279 4.556 -0.006 0.000 0.287 244 H C 0.640 175.978 175.328 0.017 0.000 1.129 244 H CA 2.310 58.364 56.048 0.009 0.000 1.179 244 H CB -0.440 29.321 29.762 -0.001 0.000 1.352 244 H HN 0.679 nan 8.280 nan 0.000 0.488 245 E N 0.360 120.301 120.200 -0.432 0.000 2.490 245 E HA 0.328 4.674 4.350 -0.006 0.000 0.209 245 E C 0.836 177.367 176.600 -0.115 0.000 0.971 245 E CA 0.225 56.482 56.400 -0.238 0.000 0.988 245 E CB 1.038 30.560 29.700 -0.297 0.000 1.029 245 E HN 0.682 nan 8.360 nan 0.000 0.496 246 G N 1.348 110.093 108.800 -0.093 0.000 2.707 246 G HA2 -0.199 3.758 3.960 -0.006 0.000 0.686 246 G HA3 -0.199 3.758 3.960 -0.006 0.000 0.686 246 G C -0.817 174.089 174.900 0.010 0.000 1.315 246 G CA -1.011 44.087 45.100 -0.002 0.000 0.832 246 G HN -0.004 nan 8.290 nan 0.000 0.573 247 L N 1.324 122.590 121.223 0.072 0.000 2.456 247 L HA 0.503 4.840 4.340 -0.006 0.000 0.272 247 L C 1.975 178.859 176.870 0.023 0.000 1.189 247 L CA 0.757 55.619 54.840 0.037 0.000 0.846 247 L CB 0.662 42.733 42.059 0.020 0.000 1.111 247 L HN 1.127 nan 8.230 nan 0.000 0.475 248 T N -1.065 113.488 114.554 -0.001 0.000 2.766 248 T HA 0.134 4.480 4.350 -0.006 0.000 0.295 248 T C 1.043 175.745 174.700 0.003 0.000 1.024 248 T CA -0.544 61.556 62.100 0.001 0.000 1.018 248 T CB 0.538 69.403 68.868 -0.005 0.000 1.002 248 T HN 0.632 nan 8.240 nan 0.000 0.532 249 E N 0.372 120.577 120.200 0.008 0.000 2.085 249 E HA -0.200 4.147 4.350 -0.006 0.000 0.194 249 E C 1.940 178.537 176.600 -0.005 0.000 0.994 249 E CA 1.436 57.842 56.400 0.009 0.000 0.801 249 E CB -0.206 29.501 29.700 0.012 0.000 0.743 249 E HN 0.804 nan 8.360 nan 0.000 0.453 250 E N 1.579 121.774 120.200 -0.008 0.000 2.077 250 E HA -0.197 4.149 4.350 -0.006 0.000 0.193 250 E C 2.015 178.597 176.600 -0.029 0.000 0.989 250 E CA 1.476 57.867 56.400 -0.014 0.000 0.800 250 E CB -0.093 29.601 29.700 -0.011 0.000 0.746 250 E HN 0.282 nan 8.360 nan 0.000 0.452 251 Q N -0.124 119.653 119.800 -0.039 0.000 2.119 251 Q HA -0.131 4.205 4.340 -0.006 0.000 0.201 251 Q C 2.178 178.108 176.000 -0.117 0.000 0.972 251 Q CA 1.420 57.182 55.803 -0.067 0.000 0.847 251 Q CB -0.105 28.594 28.738 -0.065 0.000 0.903 251 Q HN 0.423 nan 8.270 nan 0.000 0.433 252 E N 0.876 121.007 120.200 -0.114 0.000 2.110 252 E HA -0.179 4.168 4.350 -0.006 0.000 0.193 252 E C 1.904 178.441 176.600 -0.105 0.000 0.988 252 E CA 0.802 57.101 56.400 -0.168 0.000 0.804 252 E CB 0.036 29.715 29.700 -0.035 0.000 0.745 252 E HN 0.231 nan 8.360 nan 0.000 0.458 253 K N 0.501 120.871 120.400 -0.049 0.000 2.032 253 K HA -0.154 4.163 4.320 -0.006 0.000 0.209 253 K C 2.243 178.832 176.600 -0.018 0.000 1.048 253 K CA 1.325 57.598 56.287 -0.024 0.000 0.927 253 K CB -0.208 32.285 32.500 -0.013 0.000 0.712 253 K HN 0.006 nan 8.250 nan 0.000 0.441 254 V N 1.077 120.977 119.914 -0.024 0.000 2.287 254 V HA -0.247 3.870 4.120 -0.006 0.000 0.248 254 V C 2.352 178.461 176.094 0.025 0.000 1.053 254 V CA 1.671 63.975 62.300 0.007 0.000 1.027 254 V CB -0.426 31.383 31.823 -0.023 0.000 0.646 254 V HN 0.093 nan 8.190 nan 0.000 0.447 255 V N -0.413 119.455 119.914 -0.078 0.000 2.358 255 V HA -0.171 3.945 4.120 -0.006 0.000 0.246 255 V C 2.491 178.574 176.094 -0.019 0.000 1.047 255 V CA 1.653 63.891 62.300 -0.104 0.000 1.035 255 V CB -0.641 30.980 31.823 -0.336 0.000 0.658 255 V HN 0.545 nan 8.190 nan 0.000 0.452 256 E N 0.138 120.315 120.200 -0.038 0.000 2.333 256 E HA -0.175 4.172 4.350 -0.006 0.000 0.198 256 E C 2.281 178.880 176.600 -0.002 0.000 1.007 256 E CA 0.629 57.033 56.400 0.007 0.000 0.845 256 E CB -0.228 29.480 29.700 0.015 0.000 0.766 256 E HN 0.565 nan 8.360 nan 0.000 0.507 257 R N -0.845 119.659 120.500 0.006 0.000 2.189 257 R HA -0.083 4.253 4.340 -0.006 0.000 0.218 257 R C 1.092 177.201 176.300 -0.320 0.000 1.074 257 R CA 0.947 56.972 56.100 -0.126 0.000 0.991 257 R CB 0.093 30.331 30.300 -0.102 0.000 0.883 257 R HN 0.252 nan 8.270 nan 0.000 0.457 258 Y N -1.344 118.931 120.300 -0.041 0.000 2.452 258 Y HA 0.360 4.907 4.550 -0.006 0.000 0.262 258 Y C 0.653 176.532 175.900 -0.035 0.000 1.089 258 Y CA -0.467 57.609 58.100 -0.039 0.000 1.262 258 Y CB 0.550 38.981 38.460 -0.048 0.000 1.236 258 Y HN -0.095 nan 8.280 nan 0.000 0.512 259 A N 0.813 123.692 122.820 0.098 0.000 2.477 259 A HA 0.475 4.791 4.320 -0.006 0.000 0.246 259 A C 1.427 179.032 177.584 0.036 0.000 1.078 259 A CA 0.574 52.649 52.037 0.064 0.000 0.770 259 A CB 0.307 19.357 19.000 0.084 0.000 1.011 259 A HN 0.447 nan 8.150 nan 0.000 0.494 260 A N 2.799 125.630 122.820 0.019 0.000 1.872 260 A HA 0.365 4.682 4.320 -0.006 0.000 0.214 260 A C 0.718 178.308 177.584 0.011 0.000 1.187 260 A CA 0.986 53.025 52.037 0.003 0.000 0.614 260 A CB -0.260 18.733 19.000 -0.013 0.000 0.826 260 A HN 0.746 nan 8.150 nan 0.000 0.442 261 L N -1.559 119.676 121.223 0.019 0.000 2.371 261 L HA 0.451 4.787 4.340 -0.006 0.000 0.262 261 L C -0.404 176.502 176.870 0.060 0.000 1.006 261 L CA -0.707 54.149 54.840 0.027 0.000 0.818 261 L CB 2.301 44.366 42.059 0.010 0.000 1.354 261 L HN 0.153 nan 8.230 nan 0.000 0.415 262 K N 3.037 123.465 120.400 0.046 0.000 2.394 262 K HA 0.747 5.063 4.320 -0.006 0.000 0.260 262 K C -1.793 174.787 176.600 -0.033 0.000 0.967 262 K CA -0.406 55.894 56.287 0.021 0.000 0.855 262 K CB 0.991 33.513 32.500 0.037 0.000 1.101 262 K HN 0.517 nan 8.250 nan 0.000 0.433 263 L N 2.024 123.216 121.223 -0.052 0.000 2.401 263 L HA 0.419 4.756 4.340 -0.006 0.000 0.266 263 L C -0.291 176.534 176.870 -0.075 0.000 0.991 263 L CA -1.043 53.770 54.840 -0.045 0.000 0.818 263 L CB 2.094 44.150 42.059 -0.006 0.000 1.321 263 L HN 0.535 nan 8.230 nan 0.000 0.413 264 S N 1.351 117.010 115.700 -0.069 0.000 2.578 264 S HA 0.655 5.121 4.470 -0.006 0.000 0.283 264 S C 0.307 174.873 174.600 -0.056 0.000 1.195 264 S CA -0.514 57.648 58.200 -0.064 0.000 1.050 264 S CB 0.864 64.034 63.200 -0.051 0.000 1.012 264 S HN 0.593 nan 8.310 nan 0.000 0.511 265 L N 2.752 123.952 121.223 -0.039 0.000 2.966 265 L HA 0.452 4.788 4.340 -0.006 0.000 0.262 265 L C 0.354 177.245 176.870 0.035 0.000 1.165 265 L CA -0.283 54.549 54.840 -0.014 0.000 0.978 265 L CB 0.667 42.726 42.059 0.001 0.000 1.337 265 L HN 0.551 nan 8.230 nan 0.000 0.563 266 S N -0.213 115.495 115.700 0.013 0.000 2.543 266 S HA 0.445 4.911 4.470 -0.006 0.000 0.274 266 S C -2.303 172.301 174.600 0.007 0.000 1.149 266 S CA -0.666 57.546 58.200 0.021 0.000 0.866 266 S CB 1.619 64.828 63.200 0.016 0.000 1.111 266 S HN -0.110 nan 8.310 nan 0.000 0.457 267 P HA 0.170 nan 4.420 nan 0.000 0.230 267 P C -0.037 177.263 177.300 0.000 0.000 1.158 267 P CA 0.498 63.600 63.100 0.004 0.000 0.769 267 P CB -0.019 31.685 31.700 0.007 0.000 0.807 268 L N -1.092 120.131 121.223 0.001 0.000 2.332 268 L HA 0.393 4.729 4.340 -0.006 0.000 0.269 268 L C 0.679 177.547 176.870 -0.004 0.000 1.016 268 L CA -1.049 53.790 54.840 -0.001 0.000 0.809 268 L CB 1.479 43.538 42.059 -0.000 0.000 1.280 268 L HN -0.257 nan 8.230 nan 0.000 0.447 269 S N 1.788 117.486 115.700 -0.004 0.000 2.422 269 S HA 0.490 4.956 4.470 -0.006 0.000 0.283 269 S C -0.397 174.203 174.600 -0.001 0.000 1.163 269 S CA -0.569 57.628 58.200 -0.004 0.000 1.054 269 S CB -0.323 62.876 63.200 -0.002 0.000 0.967 269 S HN 0.353 nan 8.310 nan 0.000 0.499 270 L N 4.698 125.920 121.223 -0.002 0.000 2.358 270 L HA 0.537 4.873 4.340 -0.006 0.000 0.268 270 L C 0.185 177.058 176.870 0.005 0.000 1.032 270 L CA -1.178 53.662 54.840 -0.000 0.000 0.805 270 L CB 0.875 42.932 42.059 -0.003 0.000 1.253 270 L HN 0.453 nan 8.230 nan 0.000 0.452 271 L N 0.964 122.189 121.223 0.004 0.000 2.483 271 L HA 0.047 4.383 4.340 -0.006 0.000 0.275 271 L C 1.510 178.385 176.870 0.008 0.000 1.220 271 L CA -0.027 54.819 54.840 0.010 0.000 0.833 271 L CB 0.577 42.638 42.059 0.004 0.000 1.102 271 L HN 0.866 nan 8.230 nan 0.000 0.490 272 A N 2.267 125.099 122.820 0.019 0.000 1.917 272 A HA -0.190 4.126 4.320 -0.006 0.000 0.219 272 A C 2.041 179.623 177.584 -0.004 0.000 1.182 272 A CA 1.822 53.873 52.037 0.022 0.000 0.633 272 A CB -0.496 18.529 19.000 0.042 0.000 0.819 272 A HN 0.920 nan 8.150 nan 0.000 0.448 273 E N 0.227 120.417 120.200 -0.015 0.000 2.274 273 E HA -0.222 4.124 4.350 -0.006 0.000 0.194 273 E C 1.715 178.286 176.600 -0.048 0.000 0.996 273 E CA 1.326 57.699 56.400 -0.045 0.000 0.840 273 E CB -0.544 29.133 29.700 -0.037 0.000 0.772 273 E HN 0.789 nan 8.360 nan 0.000 0.491 274 Q N 0.299 120.081 119.800 -0.029 0.000 2.079 274 Q HA -0.066 4.270 4.340 -0.006 0.000 0.200 274 Q C 2.460 178.443 176.000 -0.028 0.000 0.974 274 Q CA 1.883 57.670 55.803 -0.026 0.000 0.840 274 Q CB -0.253 28.475 28.738 -0.017 0.000 0.898 274 Q HN 0.372 nan 8.270 nan 0.000 0.430 275 C N -0.189 119.094 119.300 -0.027 0.000 2.413 275 C HA -0.122 4.334 4.460 -0.006 0.000 0.276 275 C C 2.640 177.585 174.990 -0.075 0.000 1.248 275 C CA 0.462 59.459 59.018 -0.036 0.000 1.742 275 C CB -0.945 26.785 27.740 -0.016 0.000 2.017 275 C HN 0.344 nan 8.230 nan 0.000 0.481 276 V N 0.829 120.682 119.914 -0.102 0.000 2.252 276 V HA -0.243 3.873 4.120 -0.006 0.000 0.249 276 V C 2.444 178.449 176.094 -0.149 0.000 1.056 276 V CA 2.363 64.518 62.300 -0.242 0.000 1.022 276 V CB -0.851 30.718 31.823 -0.423 0.000 0.641 276 V HN 0.478 nan 8.190 nan 0.000 0.445 277 V N -0.251 119.630 119.914 -0.054 0.000 2.295 277 V HA -0.266 3.850 4.120 -0.006 0.000 0.246 277 V C 2.156 178.301 176.094 0.084 0.000 1.049 277 V CA 2.363 64.686 62.300 0.039 0.000 1.024 277 V CB -0.506 31.317 31.823 -0.000 0.000 0.648 277 V HN 0.455 nan 8.190 nan 0.000 0.447 278 I N 0.227 120.825 120.570 0.046 0.000 2.252 278 I HA -0.185 3.981 4.170 -0.006 0.000 0.245 278 I C 2.667 178.895 176.117 0.185 0.000 1.102 278 I CA 1.271 62.641 61.300 0.118 0.000 1.385 278 I CB -0.621 37.441 38.000 0.103 0.000 1.064 278 I HN 0.273 nan 8.210 nan 0.000 0.414 279 A N 0.403 123.219 122.820 -0.007 0.000 1.883 279 A HA -0.274 4.042 4.320 -0.006 0.000 0.217 279 A C 2.244 179.839 177.584 0.018 0.000 1.186 279 A CA 1.758 53.660 52.037 -0.226 0.000 0.624 279 A CB -0.969 17.475 19.000 -0.926 0.000 0.822 279 A HN 0.395 nan 8.150 nan 0.000 0.444 280 H N -1.333 117.807 119.070 0.117 0.000 2.352 280 H HA -0.163 4.389 4.556 -0.006 0.000 0.299 280 H C 2.041 177.483 175.328 0.191 0.000 1.097 280 H CA 1.742 57.913 56.048 0.204 0.000 1.311 280 H CB -0.529 29.337 29.762 0.173 0.000 1.377 280 H HN 0.794 nan 8.280 nan 0.000 0.504 281 H N 0.025 119.204 119.070 0.180 0.000 2.353 281 H HA -0.125 4.427 4.556 -0.006 0.000 0.300 281 H C 2.037 177.375 175.328 0.015 0.000 1.090 281 H CA 1.117 57.198 56.048 0.056 0.000 1.327 281 H CB 0.203 29.937 29.762 -0.046 0.000 1.383 281 H HN 0.419 nan 8.280 nan 0.000 0.508 282 H N 0.601 119.694 119.070 0.038 0.000 2.319 282 H HA -0.142 4.411 4.556 -0.006 0.000 0.297 282 H C 2.737 178.076 175.328 0.019 0.000 1.097 282 H CA 1.578 57.617 56.048 -0.014 0.000 1.285 282 H CB -0.128 29.658 29.762 0.040 0.000 1.368 282 H HN 0.357 nan 8.280 nan 0.000 0.495 283 L N 0.438 121.794 121.223 0.223 0.000 2.046 283 L HA -0.174 4.162 4.340 -0.006 0.000 0.208 283 L C 2.291 179.244 176.870 0.138 0.000 1.077 283 L CA 1.029 55.984 54.840 0.193 0.000 0.747 283 L CB -0.337 41.889 42.059 0.279 0.000 0.896 283 L HN 0.125 nan 8.230 nan 0.000 0.432 284 D N 0.159 120.678 120.400 0.197 0.000 2.123 284 D HA -0.170 4.466 4.640 -0.006 0.000 0.196 284 D C 2.353 178.756 176.300 0.172 0.000 0.992 284 D CA 1.200 55.382 54.000 0.302 0.000 0.833 284 D CB -0.140 40.825 40.800 0.275 0.000 0.954 284 D HN 0.251 nan 8.370 nan 0.000 0.455 285 R N -0.013 120.483 120.500 -0.007 0.000 2.115 285 R HA 0.001 4.337 4.340 -0.006 0.000 0.230 285 R C 2.468 178.757 176.300 -0.017 0.000 1.111 285 R CA 0.520 56.588 56.100 -0.054 0.000 0.976 285 R CB -0.191 29.985 30.300 -0.207 0.000 0.870 285 R HN 0.252 nan 8.270 nan 0.000 0.445 286 L N -0.071 121.143 121.223 -0.016 0.000 2.109 286 L HA -0.118 4.219 4.340 -0.006 0.000 0.207 286 L C 2.607 179.421 176.870 -0.094 0.000 1.086 286 L CA 1.183 56.006 54.840 -0.029 0.000 0.760 286 L CB -0.293 41.762 42.059 -0.007 0.000 0.910 286 L HN 0.220 nan 8.230 nan 0.000 0.437 287 Q N -0.765 118.924 119.800 -0.185 0.000 2.297 287 Q HA 0.063 4.400 4.340 -0.006 0.000 0.203 287 Q C 0.126 175.774 176.000 -0.586 0.000 0.931 287 Q CA 0.511 56.023 55.803 -0.486 0.000 0.885 287 Q CB 0.460 28.704 28.738 -0.823 0.000 0.991 287 Q HN 0.233 nan 8.270 nan 0.000 0.498 288 F N 0.000 119.962 119.950 0.020 0.000 2.286 288 F HA 0.000 4.524 4.527 -0.006 0.000 0.279 288 F CA 0.000 58.011 58.000 0.019 0.000 1.383 288 F CB 0.000 39.014 39.000 0.024 0.000 1.145 288 F HN 0.000 nan 8.300 nan 0.000 0.574