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 2p0a_1_A DATA FIRST_RESID 90 DATA SEQUENCE RPRILLVIDD AHTDWSKYFH GKKVNGEIEI RVEQAEFSEL NLAAYVTGGC DATA SEQUENCE MVDMQXXXXX XXXXXRSFKP DFILVRQHAY SMALGEDYRS LVIGLQYGGL DATA SEQUENCE PAVNSLYSVY NFCSKPWVFS QLIKIFHSLG PEKFPLVEQT FFPNHKPMVT DATA SEQUENCE APHFPVVVKL GHAHAGMGKI KVENQLDFQD ITSVVAMAKT YATTEAFIDS DATA SEQUENCE KYDIRIQKIG SNYKAYMRTS ISGNWKANTG SAMLEQVAMT ERYRLWVDSC DATA SEQUENCE SEMFGGLDIC AVKAVHSKDG RDYIIEVMDS SMPLIGEHVE EDRQLMADLV DATA SEQUENCE VSKMSQLP 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 90 R HA 0.000 nan 4.340 nan 0.000 0.208 90 R C 0.000 176.306 176.300 0.009 0.000 0.893 90 R CA 0.000 56.106 56.100 0.011 0.000 0.921 90 R CB 0.000 30.309 30.300 0.016 0.000 0.687 91 P HA 0.344 nan 4.420 nan 0.000 0.268 91 P C -0.819 176.481 177.300 -0.000 0.000 1.205 91 P CA -0.511 62.587 63.100 -0.003 0.000 0.771 91 P CB 0.517 32.208 31.700 -0.015 0.000 0.858 92 R N 2.466 122.964 120.500 -0.003 0.000 2.347 92 R HA 0.303 4.633 4.340 -0.017 0.000 0.304 92 R C 0.155 176.443 176.300 -0.019 0.000 1.072 92 R CA -0.291 55.812 56.100 0.004 0.000 0.980 92 R CB -0.364 29.939 30.300 0.004 0.000 0.986 92 R HN 0.512 nan 8.270 nan 0.000 0.448 93 I N 4.250 124.823 120.570 0.005 0.000 2.312 93 I HA 0.099 4.258 4.170 -0.017 0.000 0.291 93 I C 0.198 176.310 176.117 -0.008 0.000 1.031 93 I CA -0.835 60.448 61.300 -0.029 0.000 1.293 93 I CB 0.816 38.823 38.000 0.011 0.000 1.403 93 I HN 0.209 nan 8.210 nan 0.000 0.484 94 L N 8.366 129.528 121.223 -0.102 0.000 2.275 94 L HA 0.439 4.768 4.340 -0.017 0.000 0.288 94 L C -0.819 175.985 176.870 -0.110 0.000 1.046 94 L CA -0.375 54.404 54.840 -0.101 0.000 0.805 94 L CB 1.269 43.142 42.059 -0.311 0.000 1.193 94 L HN 0.469 nan 8.230 nan 0.000 0.426 95 L N 6.870 128.084 121.223 -0.015 0.000 2.255 95 L HA 0.484 4.814 4.340 -0.017 0.000 0.289 95 L C -0.875 175.932 176.870 -0.106 0.000 1.046 95 L CA -0.084 54.748 54.840 -0.014 0.000 0.816 95 L CB 1.223 43.353 42.059 0.117 0.000 1.197 95 L HN 0.421 nan 8.230 nan 0.000 0.427 96 V N 7.134 126.942 119.914 -0.176 0.000 2.364 96 V HA 0.351 4.461 4.120 -0.017 0.000 0.272 96 V C 0.405 176.343 176.094 -0.260 0.000 1.036 96 V CA -0.367 61.749 62.300 -0.306 0.000 0.880 96 V CB 1.007 32.533 31.823 -0.496 0.000 0.991 96 V HN 0.565 nan 8.190 nan 0.000 0.460 97 I N 4.912 125.290 120.570 -0.319 0.000 2.297 97 I HA 0.509 4.669 4.170 -0.017 0.000 0.291 97 I C -0.451 175.456 176.117 -0.350 0.000 1.033 97 I CA 0.201 61.254 61.300 -0.412 0.000 1.253 97 I CB 1.001 38.565 38.000 -0.728 0.000 1.396 97 I HN 0.562 nan 8.210 nan 0.000 0.476 98 D N 4.494 124.766 120.400 -0.214 0.000 2.717 98 D HA 0.136 4.766 4.640 -0.017 0.000 0.223 98 D C -0.388 175.913 176.300 0.001 0.000 1.240 98 D CA -0.421 53.541 54.000 -0.064 0.000 0.801 98 D CB 2.060 42.927 40.800 0.112 0.000 1.556 98 D HN 0.560 nan 8.370 nan 0.000 0.462 99 D N 0.608 121.021 120.400 0.022 0.000 2.369 99 D HA 0.224 4.853 4.640 -0.017 0.000 0.211 99 D C 0.472 176.810 176.300 0.063 0.000 1.077 99 D CA -0.211 53.822 54.000 0.054 0.000 0.842 99 D CB -0.043 40.784 40.800 0.044 0.000 0.947 99 D HN 0.341 nan 8.370 nan 0.000 0.509 100 A N 0.846 123.711 122.820 0.075 0.000 2.425 100 A HA 0.179 4.489 4.320 -0.017 0.000 0.249 100 A C -0.239 177.442 177.584 0.162 0.000 1.084 100 A CA -0.286 51.776 52.037 0.040 0.000 0.781 100 A CB -0.043 19.000 19.000 0.072 0.000 1.019 100 A HN 0.200 nan 8.150 nan 0.000 0.490 101 H N 1.376 120.464 119.070 0.030 0.000 3.216 101 H HA 0.404 4.950 4.556 -0.018 0.000 0.263 101 H C 0.213 175.539 175.328 -0.003 0.000 1.601 101 H CA 0.845 56.904 56.048 0.018 0.000 1.509 101 H CB -0.336 29.431 29.762 0.009 0.000 1.759 101 H HN 0.596 nan 8.280 nan 0.000 0.533 102 T N 1.185 115.809 114.554 0.116 0.000 2.885 102 T HA 0.134 4.474 4.350 -0.017 0.000 0.322 102 T C -1.420 173.287 174.700 0.012 0.000 1.387 102 T CA -0.904 61.198 62.100 0.003 0.000 1.041 102 T CB 1.765 70.568 68.868 -0.108 0.000 1.287 102 T HN 0.350 nan 8.240 nan 0.000 0.491 103 D N 2.421 122.787 120.400 -0.056 0.000 2.443 103 D HA 0.267 4.897 4.640 -0.017 0.000 0.221 103 D C 0.300 176.579 176.300 -0.034 0.000 1.097 103 D CA -0.626 53.364 54.000 -0.018 0.000 0.865 103 D CB 0.457 41.220 40.800 -0.062 0.000 1.034 103 D HN 0.625 nan 8.370 nan 0.000 0.511 104 W N 2.093 123.468 121.300 0.125 0.000 2.465 104 W HA -0.139 4.511 4.660 -0.018 0.000 0.268 104 W C 2.543 179.205 176.519 0.239 0.000 1.242 104 W CA 0.924 58.447 57.345 0.296 0.000 1.248 104 W CB 0.040 29.673 29.460 0.289 0.000 1.118 104 W HN 0.488 nan 8.180 nan 0.000 0.587 105 S N 0.984 116.824 115.700 0.233 0.000 2.419 105 S HA -0.282 4.178 4.470 -0.017 0.000 0.233 105 S C 1.774 176.200 174.600 -0.291 0.000 1.016 105 S CA 1.503 59.769 58.200 0.109 0.000 0.974 105 S CB -0.697 62.550 63.200 0.079 0.000 0.786 105 S HN 0.550 nan 8.310 nan 0.000 0.492 106 K N 0.413 120.488 120.400 -0.542 0.000 2.209 106 K HA -0.125 4.184 4.320 -0.017 0.000 0.204 106 K C 1.319 177.439 176.600 -0.800 0.000 1.048 106 K CA 1.329 57.025 56.287 -0.984 0.000 0.940 106 K CB -0.568 31.513 32.500 -0.698 0.000 0.729 106 K HN 0.490 nan 8.250 nan 0.000 0.451 107 Y N -0.439 119.705 120.300 -0.261 0.000 2.544 107 Y HA 0.123 4.662 4.550 -0.017 0.000 0.286 107 Y C 0.929 176.599 175.900 -0.384 0.000 1.141 107 Y CA 0.206 58.132 58.100 -0.290 0.000 1.299 107 Y CB 0.005 38.282 38.460 -0.305 0.000 1.030 107 Y HN -0.020 nan 8.280 nan 0.000 0.543 108 F N -1.847 118.112 119.950 0.015 0.000 2.695 108 F HA 0.154 4.671 4.527 -0.018 0.000 0.303 108 F C 0.563 176.405 175.800 0.069 0.000 1.091 108 F CA -0.497 57.535 58.000 0.052 0.000 1.300 108 F CB -0.165 38.876 39.000 0.069 0.000 1.071 108 F HN -0.052 nan 8.300 nan 0.000 0.578 109 H N 0.658 119.812 119.070 0.140 0.000 3.107 109 H HA 0.233 4.779 4.556 -0.017 0.000 0.301 109 H C 1.462 176.825 175.328 0.058 0.000 0.981 109 H CA 0.515 56.607 56.048 0.074 0.000 1.443 109 H CB 0.120 29.892 29.762 0.018 0.000 1.479 109 H HN 0.443 nan 8.280 nan 0.000 0.564 110 G N 3.238 112.145 108.800 0.179 0.000 2.205 110 G HA2 -0.283 3.666 3.960 -0.017 0.000 0.261 110 G HA3 -0.283 3.666 3.960 -0.017 0.000 0.261 110 G C 0.325 175.281 174.900 0.094 0.000 0.980 110 G CA 0.179 45.339 45.100 0.101 0.000 0.632 110 G HN 0.538 nan 8.290 nan 0.000 0.533 111 K N 0.821 121.300 120.400 0.130 0.000 2.234 111 K HA 0.551 4.861 4.320 -0.017 0.000 0.282 111 K C 0.013 176.675 176.600 0.104 0.000 1.039 111 K CA -0.043 56.315 56.287 0.119 0.000 0.928 111 K CB 1.013 33.610 32.500 0.161 0.000 1.039 111 K HN 0.222 nan 8.250 nan 0.000 0.470 112 K N 1.393 121.832 120.400 0.066 0.000 2.422 112 K HA 0.289 4.598 4.320 -0.017 0.000 0.251 112 K C -0.813 175.803 176.600 0.027 0.000 0.933 112 K CA -0.917 55.395 56.287 0.042 0.000 0.798 112 K CB 2.306 34.825 32.500 0.032 0.000 1.238 112 K HN 0.177 nan 8.250 nan 0.000 0.428 113 V N 3.063 122.985 119.914 0.013 0.000 2.529 113 V HA -0.052 4.057 4.120 -0.017 0.000 0.292 113 V C 0.334 176.433 176.094 0.007 0.000 1.028 113 V CA 0.078 62.378 62.300 0.001 0.000 1.074 113 V CB -0.242 31.577 31.823 -0.007 0.000 0.958 113 V HN 0.886 nan 8.190 nan 0.000 0.481 114 N N 3.452 122.155 118.700 0.006 0.000 2.710 114 N HA -0.219 4.511 4.740 -0.017 0.000 0.249 114 N C 1.082 176.599 175.510 0.012 0.000 1.059 114 N CA 0.704 53.760 53.050 0.010 0.000 0.720 114 N CB -1.062 37.432 38.487 0.011 0.000 0.983 114 N HN 1.392 nan 8.380 nan 0.000 0.544 115 G N -2.160 106.648 108.800 0.014 0.000 2.212 115 G HA2 -0.300 3.650 3.960 -0.017 0.000 0.267 115 G HA3 -0.300 3.650 3.960 -0.017 0.000 0.267 115 G C 0.615 175.524 174.900 0.015 0.000 1.002 115 G CA 1.937 47.046 45.100 0.016 0.000 0.729 115 G HN 0.905 nan 8.290 nan 0.000 0.517 116 E N -1.568 118.641 120.200 0.014 0.000 2.475 116 E HA 0.613 4.953 4.350 -0.017 0.000 0.205 116 E C 0.673 177.281 176.600 0.013 0.000 0.822 116 E CA 0.885 57.293 56.400 0.013 0.000 1.240 116 E CB 0.349 30.056 29.700 0.011 0.000 1.222 116 E HN 0.683 nan 8.360 nan 0.000 0.581 117 I N 2.033 122.611 120.570 0.013 0.000 2.377 117 I HA 0.553 4.713 4.170 -0.017 0.000 0.293 117 I C 0.602 176.725 176.117 0.012 0.000 0.987 117 I CA -1.057 60.249 61.300 0.011 0.000 1.185 117 I CB 1.505 39.511 38.000 0.010 0.000 1.341 117 I HN 0.331 nan 8.210 nan 0.000 0.455 118 E N 6.320 126.526 120.200 0.010 0.000 2.398 118 E HA 0.400 4.740 4.350 -0.017 0.000 0.263 118 E C -0.393 176.207 176.600 -0.000 0.000 1.046 118 E CA -0.060 56.347 56.400 0.012 0.000 0.908 118 E CB 0.356 30.062 29.700 0.009 0.000 0.963 118 E HN 0.589 nan 8.360 nan 0.000 0.431 119 I N 2.078 122.648 120.570 -0.000 0.000 2.330 119 I HA 0.295 4.454 4.170 -0.017 0.000 0.289 119 I C 0.610 176.691 176.117 -0.060 0.000 1.001 119 I CA -0.518 60.756 61.300 -0.043 0.000 1.193 119 I CB 1.578 39.543 38.000 -0.058 0.000 1.345 119 I HN 0.590 nan 8.210 nan 0.000 0.461 120 R N 6.302 126.752 120.500 -0.084 0.000 2.234 120 R HA 0.479 4.809 4.340 -0.017 0.000 0.324 120 R C -1.340 174.858 176.300 -0.170 0.000 1.054 120 R CA -0.383 55.654 56.100 -0.104 0.000 0.912 120 R CB 1.012 31.249 30.300 -0.104 0.000 1.030 120 R HN 0.424 nan 8.270 nan 0.000 0.455 121 V N 5.408 125.225 119.914 -0.162 0.000 2.350 121 V HA 0.222 4.332 4.120 -0.017 0.000 0.276 121 V C -0.191 175.797 176.094 -0.177 0.000 1.028 121 V CA -0.549 61.630 62.300 -0.202 0.000 0.860 121 V CB 1.297 33.023 31.823 -0.163 0.000 0.990 121 V HN 0.770 nan 8.190 nan 0.000 0.453 122 E N 4.055 124.115 120.200 -0.234 0.000 2.204 122 E HA 0.484 4.824 4.350 -0.017 0.000 0.276 122 E C -0.643 175.892 176.600 -0.109 0.000 0.974 122 E CA -0.399 55.854 56.400 -0.245 0.000 0.815 122 E CB 2.450 31.833 29.700 -0.530 0.000 1.119 122 E HN 0.688 nan 8.360 nan 0.000 0.393 123 Q N 0.893 120.667 119.800 -0.043 0.000 2.285 123 Q HA 0.651 4.980 4.340 -0.017 0.000 0.269 123 Q C -1.901 174.109 176.000 0.016 0.000 1.030 123 Q CA -0.595 55.211 55.803 0.005 0.000 0.788 123 Q CB 1.864 30.657 28.738 0.093 0.000 1.266 123 Q HN 0.602 nan 8.270 nan 0.000 0.438 124 A N 2.854 125.666 122.820 -0.014 0.000 2.610 124 A HA 0.562 4.871 4.320 -0.017 0.000 0.291 124 A C -1.448 176.085 177.584 -0.084 0.000 1.086 124 A CA -0.854 51.173 52.037 -0.016 0.000 0.677 124 A CB 1.419 20.423 19.000 0.007 0.000 1.278 124 A HN 0.834 nan 8.150 nan 0.000 0.414 125 E N 0.146 120.308 120.200 -0.064 0.000 2.280 125 E HA 0.501 4.841 4.350 -0.017 0.000 0.264 125 E C -0.297 176.199 176.600 -0.173 0.000 1.064 125 E CA -0.654 55.672 56.400 -0.123 0.000 0.900 125 E CB 0.442 30.128 29.700 -0.023 0.000 1.123 125 E HN 0.388 nan 8.360 nan 0.000 0.418 126 F N 1.198 120.958 119.950 -0.316 0.000 2.120 126 F HA -0.245 4.277 4.527 -0.008 0.000 0.300 126 F C 2.697 178.159 175.800 -0.563 0.000 1.095 126 F CA 2.086 59.723 58.000 -0.604 0.000 1.249 126 F CB -0.576 37.635 39.000 -1.315 0.000 0.995 126 F HN 0.613 nan 8.300 nan 0.000 0.480 127 S N -0.727 114.834 115.700 -0.231 0.000 2.507 127 S HA -0.151 4.309 4.470 -0.017 0.000 0.235 127 S C 1.425 176.049 174.600 0.040 0.000 0.988 127 S CA 1.224 59.428 58.200 0.008 0.000 0.944 127 S CB -0.577 62.706 63.200 0.139 0.000 0.762 127 S HN 0.577 nan 8.310 nan 0.000 0.526 128 E N 0.159 120.365 120.200 0.010 0.000 2.474 128 E HA 0.325 4.665 4.350 -0.017 0.000 0.195 128 E C -0.316 176.300 176.600 0.027 0.000 1.039 128 E CA -0.089 56.328 56.400 0.027 0.000 0.881 128 E CB 0.266 29.981 29.700 0.025 0.000 0.970 128 E HN 0.521 nan 8.360 nan 0.000 0.486 129 L N 1.116 122.352 121.223 0.022 0.000 2.334 129 L HA 0.435 4.765 4.340 -0.017 0.000 0.276 129 L C -0.081 176.803 176.870 0.024 0.000 1.014 129 L CA -0.759 54.093 54.840 0.020 0.000 0.815 129 L CB 1.290 43.365 42.059 0.026 0.000 1.268 129 L HN -0.036 nan 8.230 nan 0.000 0.428 130 N N 1.942 120.635 118.700 -0.012 0.000 2.647 130 N HA 0.824 5.554 4.740 -0.017 0.000 0.266 130 N C -1.723 173.742 175.510 -0.074 0.000 1.373 130 N CA -0.366 52.669 53.050 -0.025 0.000 0.807 130 N CB 2.809 41.285 38.487 -0.018 0.000 1.513 130 N HN 0.438 nan 8.380 nan 0.000 0.505 131 L N -2.135 119.036 121.223 -0.087 0.000 2.710 131 L HA 0.959 5.289 4.340 -0.017 0.000 0.260 131 L C -1.477 175.296 176.870 -0.162 0.000 0.993 131 L CA -1.047 53.715 54.840 -0.129 0.000 0.877 131 L CB 1.234 43.215 42.059 -0.130 0.000 1.461 131 L HN 0.472 nan 8.230 nan 0.000 0.413 132 A N 0.649 123.342 122.820 -0.212 0.000 2.350 132 A HA 1.043 5.353 4.320 -0.017 0.000 0.324 132 A C -0.508 176.712 177.584 -0.607 0.000 1.118 132 A CA -0.058 51.749 52.037 -0.384 0.000 0.783 132 A CB 1.466 20.270 19.000 -0.328 0.000 1.236 132 A HN 1.715 nan 8.150 nan 0.000 0.457 133 A N 0.974 123.359 122.820 -0.724 0.000 2.374 133 A HA 0.822 5.132 4.320 -0.017 0.000 0.317 133 A C -1.566 175.674 177.584 -0.573 0.000 1.094 133 A CA -0.416 51.295 52.037 -0.543 0.000 0.765 133 A CB 0.839 19.715 19.000 -0.207 0.000 1.268 133 A HN 0.819 nan 8.150 nan 0.000 0.438 134 Y N 0.916 121.345 120.300 0.216 0.000 2.425 134 Y HA 0.384 4.925 4.550 -0.015 0.000 0.344 134 Y C 1.184 177.188 175.900 0.173 0.000 0.969 134 Y CA -0.803 57.418 58.100 0.202 0.000 1.052 134 Y CB 1.818 40.329 38.460 0.085 0.000 1.215 134 Y HN 0.315 nan 8.280 nan 0.000 0.451 135 V N 1.085 121.167 119.914 0.279 0.000 2.332 135 V HA -0.305 3.805 4.120 -0.017 0.000 0.248 135 V C 2.068 178.200 176.094 0.063 0.000 1.055 135 V CA 2.859 65.188 62.300 0.049 0.000 1.038 135 V CB -0.832 31.006 31.823 0.025 0.000 0.651 135 V HN 1.056 nan 8.190 nan 0.000 0.450 136 T N -2.261 112.362 114.554 0.115 0.000 2.897 136 T HA 0.193 4.533 4.350 -0.017 0.000 0.271 136 T C 0.929 175.667 174.700 0.063 0.000 1.084 136 T CA 0.997 63.135 62.100 0.063 0.000 1.123 136 T CB -0.159 68.726 68.868 0.029 0.000 0.865 136 T HN 1.219 nan 8.240 nan 0.000 0.496 137 G N -0.988 107.885 108.800 0.121 0.000 2.397 137 G HA2 0.516 4.466 3.960 -0.017 0.000 0.453 137 G HA3 0.516 4.466 3.960 -0.017 0.000 0.453 137 G C -0.028 174.971 174.900 0.164 0.000 1.579 137 G CA -0.332 44.830 45.100 0.103 0.000 0.906 137 G HN 1.548 nan 8.290 nan 0.000 0.675 138 G N -0.914 107.971 108.800 0.142 0.000 2.760 138 G HA2 0.264 4.213 3.960 -0.017 0.000 0.246 138 G HA3 0.264 4.213 3.960 -0.017 0.000 0.246 138 G C 0.028 175.039 174.900 0.185 0.000 1.359 138 G CA 0.313 45.500 45.100 0.144 0.000 0.861 138 G HN 2.058 nan 8.290 nan 0.000 0.541 139 C N -0.803 118.569 119.300 0.120 0.000 2.626 139 C HA 0.760 5.209 4.460 -0.017 0.000 0.310 139 C C 0.329 175.354 174.990 0.057 0.000 1.191 139 C CA -0.365 58.674 59.018 0.036 0.000 1.517 139 C CB 1.356 29.076 27.740 -0.034 0.000 2.102 139 C HN 0.956 nan 8.230 nan 0.000 0.479 140 M N 3.521 123.155 119.600 0.057 0.000 2.129 140 M HA 0.594 5.064 4.480 -0.017 0.000 0.348 140 M C -0.913 175.288 176.300 -0.165 0.000 1.116 140 M CA -0.166 55.127 55.300 -0.012 0.000 1.022 140 M CB 0.696 33.358 32.600 0.104 0.000 1.599 140 M HN 0.477 nan 8.290 nan 0.000 0.449 141 V N 4.993 124.682 119.914 -0.375 0.000 2.483 141 V HA 0.495 4.604 4.120 -0.017 0.000 0.295 141 V C -0.638 175.162 176.094 -0.490 0.000 1.035 141 V CA -0.781 61.220 62.300 -0.498 0.000 0.896 141 V CB 1.891 33.261 31.823 -0.755 0.000 0.986 141 V HN 0.727 nan 8.190 nan 0.000 0.447 142 D N 5.058 125.307 120.400 -0.252 0.000 2.344 142 D HA 0.410 5.040 4.640 -0.017 0.000 0.239 142 D C -0.450 175.819 176.300 -0.052 0.000 1.064 142 D CA -0.164 53.766 54.000 -0.117 0.000 0.829 142 D CB 2.258 43.024 40.800 -0.056 0.000 1.129 142 D HN 0.437 nan 8.370 nan 0.000 0.506 143 M N 1.887 121.513 119.600 0.043 0.000 2.181 143 M HA 0.422 4.891 4.480 -0.017 0.000 0.323 143 M C -0.664 175.684 176.300 0.080 0.000 1.004 143 M CA -0.216 55.144 55.300 0.100 0.000 0.941 143 M CB 1.197 33.943 32.600 0.243 0.000 1.579 143 M HN 0.501 nan 8.290 nan 0.000 0.427 156 S N 3.769 119.575 115.700 0.177 0.000 2.542 156 S HA 0.880 5.339 4.470 -0.017 0.000 0.293 156 S C -1.372 173.364 174.600 0.227 0.000 1.089 156 S CA -0.556 57.703 58.200 0.098 0.000 0.961 156 S CB 1.363 64.578 63.200 0.024 0.000 1.062 156 S HN 0.442 nan 8.310 nan 0.000 0.483 157 F N -1.681 118.282 119.950 0.022 0.000 2.744 157 F HA 0.605 5.122 4.527 -0.017 0.000 0.311 157 F C -1.259 174.559 175.800 0.030 0.000 1.144 157 F CA -1.185 56.828 58.000 0.021 0.000 0.938 157 F CB 0.811 39.818 39.000 0.011 0.000 1.292 157 F HN 0.180 nan 8.300 nan 0.000 0.444 158 K N 2.617 123.126 120.400 0.182 0.000 2.264 158 K HA 0.545 4.855 4.320 -0.017 0.000 0.277 158 K C -2.740 174.001 176.600 0.235 0.000 1.067 158 K CA -1.583 54.777 56.287 0.121 0.000 0.900 158 K CB 0.978 33.539 32.500 0.101 0.000 1.124 158 K HN 0.567 nan 8.250 nan 0.000 0.469 159 P HA 0.321 nan 4.420 nan 0.000 0.277 159 P C -0.480 176.904 177.300 0.141 0.000 1.240 159 P CA -0.251 62.995 63.100 0.243 0.000 0.798 159 P CB 0.969 32.809 31.700 0.233 0.000 0.979 160 D N -0.027 120.456 120.400 0.138 0.000 2.423 160 D HA 0.161 4.791 4.640 -0.017 0.000 0.212 160 D C -0.120 176.291 176.300 0.186 0.000 1.060 160 D CA 0.830 54.910 54.000 0.134 0.000 0.872 160 D CB 0.442 41.317 40.800 0.124 0.000 1.012 160 D HN 0.296 nan 8.370 nan 0.000 0.503 161 F N 0.902 120.856 119.950 0.006 0.000 2.628 161 F HA 0.318 4.835 4.527 -0.016 0.000 0.309 161 F C -1.763 174.019 175.800 -0.031 0.000 1.108 161 F CA -1.040 56.953 58.000 -0.011 0.000 0.971 161 F CB 1.807 40.791 39.000 -0.027 0.000 1.279 161 F HN -0.372 nan 8.300 nan 0.000 0.441 162 I N 5.649 126.117 120.570 -0.170 0.000 2.474 162 I HA 0.423 4.583 4.170 -0.017 0.000 0.294 162 I C -1.179 174.948 176.117 0.018 0.000 1.005 162 I CA -0.953 60.312 61.300 -0.059 0.000 1.113 162 I CB 1.467 39.401 38.000 -0.110 0.000 1.289 162 I HN 0.432 nan 8.210 nan 0.000 0.436 163 L N 7.439 128.657 121.223 -0.008 0.000 2.287 163 L HA 0.515 4.845 4.340 -0.017 0.000 0.287 163 L C -0.693 176.070 176.870 -0.179 0.000 1.022 163 L CA -0.340 54.451 54.840 -0.082 0.000 0.814 163 L CB 1.511 43.448 42.059 -0.205 0.000 1.217 163 L HN 0.309 nan 8.230 nan 0.000 0.420 164 V N 6.902 126.745 119.914 -0.119 0.000 2.318 164 V HA 0.487 4.597 4.120 -0.017 0.000 0.271 164 V C 0.903 176.932 176.094 -0.108 0.000 1.030 164 V CA -0.523 61.709 62.300 -0.114 0.000 0.844 164 V CB 0.683 32.509 31.823 0.005 0.000 1.015 164 V HN 0.745 nan 8.190 nan 0.000 0.460 165 R N 2.139 122.542 120.500 -0.161 0.000 2.335 165 R HA 0.218 4.547 4.340 -0.017 0.000 0.210 165 R C 0.605 176.841 176.300 -0.107 0.000 0.892 165 R CA 0.080 56.117 56.100 -0.104 0.000 1.048 165 R CB 0.669 30.932 30.300 -0.062 0.000 1.067 165 R HN 0.695 nan 8.270 nan 0.000 0.524 166 Q N 0.743 120.482 119.800 -0.102 0.000 2.274 166 Q HA 0.152 4.481 4.340 -0.017 0.000 0.260 166 Q C -0.871 175.233 176.000 0.172 0.000 0.974 166 Q CA -0.683 55.097 55.803 -0.039 0.000 0.876 166 Q CB 1.122 29.843 28.738 -0.029 0.000 1.297 166 Q HN 0.171 nan 8.270 nan 0.000 0.446 167 H N 2.038 121.227 119.070 0.197 0.000 3.004 167 H HA 0.026 4.572 4.556 -0.017 0.000 0.316 167 H C 0.349 175.927 175.328 0.416 0.000 1.014 167 H CA 0.612 56.785 56.048 0.209 0.000 1.454 167 H CB 1.262 30.973 29.762 -0.086 0.000 1.472 167 H HN 0.797 nan 8.280 nan 0.000 0.571 168 A N 3.900 127.016 122.820 0.493 0.000 2.167 168 A HA -0.059 4.250 4.320 -0.017 0.000 0.214 168 A C -0.025 177.690 177.584 0.219 0.000 1.151 168 A CA 0.692 52.840 52.037 0.186 0.000 0.735 168 A CB 0.025 19.057 19.000 0.052 0.000 0.802 168 A HN 0.546 nan 8.150 nan 0.000 0.467 169 Y N -0.807 119.613 120.300 0.199 0.000 2.401 169 Y HA 0.511 5.036 4.550 -0.042 0.000 0.330 169 Y C -1.192 174.930 175.900 0.370 0.000 1.071 169 Y CA -1.789 56.388 58.100 0.129 0.000 1.049 169 Y CB 1.584 40.034 38.460 -0.017 0.000 1.239 169 Y HN -0.100 nan 8.280 nan 0.000 0.437 170 S N 7.260 123.000 115.700 0.067 0.000 2.496 170 S HA 0.265 4.725 4.470 -0.017 0.000 0.221 170 S C 0.647 175.141 174.600 -0.177 0.000 1.260 170 S CA -0.638 57.590 58.200 0.046 0.000 1.181 170 S CB 0.561 63.893 63.200 0.221 0.000 1.136 170 S HN 0.881 nan 8.310 nan 0.000 0.467 171 M N 1.381 120.754 119.600 -0.380 0.000 2.159 171 M HA -0.088 4.382 4.480 -0.017 0.000 0.263 171 M C 2.291 178.488 176.300 -0.171 0.000 1.063 171 M CA 1.516 56.614 55.300 -0.337 0.000 1.110 171 M CB -0.306 32.064 32.600 -0.383 0.000 1.374 171 M HN 0.749 nan 8.290 nan 0.000 0.411 172 A N 0.009 122.746 122.820 -0.138 0.000 2.066 172 A HA 0.013 4.323 4.320 -0.017 0.000 0.218 172 A C 1.913 179.471 177.584 -0.043 0.000 1.157 172 A CA 0.915 52.901 52.037 -0.084 0.000 0.670 172 A CB -0.589 18.365 19.000 -0.077 0.000 0.804 172 A HN 0.478 nan 8.150 nan 0.000 0.453 173 L N -1.236 119.973 121.223 -0.024 0.000 2.558 173 L HA 0.192 4.522 4.340 -0.017 0.000 0.225 173 L C 1.610 178.479 176.870 -0.002 0.000 1.128 173 L CA 0.447 55.294 54.840 0.010 0.000 0.868 173 L CB -0.316 41.778 42.059 0.057 0.000 1.006 173 L HN 0.515 nan 8.230 nan 0.000 0.454 174 G N 1.173 109.953 108.800 -0.034 0.000 2.225 174 G HA2 -0.281 3.668 3.960 -0.017 0.000 0.267 174 G HA3 -0.281 3.668 3.960 -0.017 0.000 0.267 174 G C -0.012 174.853 174.900 -0.058 0.000 1.024 174 G CA 0.134 45.211 45.100 -0.038 0.000 0.784 174 G HN 0.505 nan 8.290 nan 0.000 0.507 175 E N 0.272 120.421 120.200 -0.086 0.000 2.133 175 E HA 0.466 4.806 4.350 -0.017 0.000 0.274 175 E C -1.102 175.279 176.600 -0.365 0.000 0.930 175 E CA -0.672 55.571 56.400 -0.262 0.000 0.770 175 E CB 1.427 31.066 29.700 -0.102 0.000 1.104 175 E HN 0.160 nan 8.360 nan 0.000 0.403 176 D N 3.062 123.079 120.400 -0.639 0.000 2.402 176 D HA 0.129 4.758 4.640 -0.017 0.000 0.252 176 D C -1.092 174.839 176.300 -0.615 0.000 1.294 176 D CA -0.448 53.326 54.000 -0.377 0.000 0.948 176 D CB 0.276 41.003 40.800 -0.121 0.000 1.202 176 D HN 0.445 nan 8.370 nan 0.000 0.561 177 Y N 1.989 122.170 120.300 -0.198 0.000 2.636 177 Y HA 0.292 4.842 4.550 -0.000 0.000 0.260 177 Y C 2.037 177.705 175.900 -0.386 0.000 1.177 177 Y CA -0.539 57.314 58.100 -0.412 0.000 1.209 177 Y CB 0.566 38.431 38.460 -0.991 0.000 1.166 177 Y HN 0.143 nan 8.280 nan 0.000 0.531 178 R N 0.288 120.668 120.500 -0.199 0.000 2.127 178 R HA -0.168 4.162 4.340 -0.017 0.000 0.238 178 R C 2.332 178.616 176.300 -0.026 0.000 1.134 178 R CA 1.759 57.777 56.100 -0.137 0.000 0.975 178 R CB -0.280 29.856 30.300 -0.274 0.000 0.865 178 R HN 0.365 nan 8.270 nan 0.000 0.447 179 S N 0.775 116.439 115.700 -0.059 0.000 2.423 179 S HA -0.059 4.400 4.470 -0.017 0.000 0.231 179 S C 2.001 176.584 174.600 -0.028 0.000 1.014 179 S CA 0.718 58.894 58.200 -0.041 0.000 0.965 179 S CB -0.296 62.869 63.200 -0.059 0.000 0.785 179 S HN 0.217 nan 8.310 nan 0.000 0.495 180 L N 1.026 122.244 121.223 -0.007 0.000 2.093 180 L HA -0.035 4.295 4.340 -0.017 0.000 0.208 180 L C 2.673 179.591 176.870 0.080 0.000 1.085 180 L CA 0.831 55.698 54.840 0.044 0.000 0.755 180 L CB -0.622 41.511 42.059 0.123 0.000 0.904 180 L HN 0.241 nan 8.230 nan 0.000 0.435 181 V N 0.228 120.189 119.914 0.078 0.000 2.295 181 V HA -0.305 3.805 4.120 -0.017 0.000 0.246 181 V C 2.338 178.460 176.094 0.047 0.000 1.049 181 V CA 1.875 64.248 62.300 0.121 0.000 1.024 181 V CB -0.374 31.556 31.823 0.178 0.000 0.648 181 V HN 0.305 nan 8.190 nan 0.000 0.447 182 I N 0.942 121.512 120.570 0.001 0.000 2.151 182 I HA -0.255 3.905 4.170 -0.017 0.000 0.243 182 I C 2.598 178.692 176.117 -0.037 0.000 1.080 182 I CA 1.962 63.205 61.300 -0.095 0.000 1.339 182 I CB -0.994 36.940 38.000 -0.110 0.000 1.039 182 I HN 0.433 nan 8.210 nan 0.000 0.409 183 G N 0.826 109.597 108.800 -0.048 0.000 2.418 183 G HA2 -0.175 3.775 3.960 -0.017 0.000 0.217 183 G HA3 -0.175 3.775 3.960 -0.017 0.000 0.217 183 G C 1.702 176.598 174.900 -0.006 0.000 1.158 183 G CA 0.487 45.541 45.100 -0.077 0.000 0.771 183 G HN 0.279 nan 8.290 nan 0.000 0.545 184 L N -0.134 121.096 121.223 0.012 0.000 2.093 184 L HA -0.062 4.268 4.340 -0.017 0.000 0.208 184 L C 2.898 179.783 176.870 0.025 0.000 1.085 184 L CA 1.364 56.215 54.840 0.018 0.000 0.755 184 L CB -0.318 41.759 42.059 0.030 0.000 0.904 184 L HN 0.268 nan 8.230 nan 0.000 0.435 185 Q N -0.343 119.474 119.800 0.028 0.000 2.079 185 Q HA -0.263 4.066 4.340 -0.017 0.000 0.200 185 Q C 2.150 178.177 176.000 0.045 0.000 0.974 185 Q CA 1.736 57.552 55.803 0.021 0.000 0.840 185 Q CB -0.544 28.188 28.738 -0.009 0.000 0.898 185 Q HN 0.485 nan 8.270 nan 0.000 0.430 186 Y N -0.177 120.078 120.300 -0.075 0.000 2.151 186 Y HA -0.167 4.373 4.550 -0.016 0.000 0.284 186 Y C 1.960 177.828 175.900 -0.053 0.000 1.166 186 Y CA 1.813 59.870 58.100 -0.071 0.000 1.163 186 Y CB -0.489 37.914 38.460 -0.094 0.000 0.974 186 Y HN 0.301 nan 8.280 nan 0.000 0.511 187 G N -1.093 107.816 108.800 0.182 0.000 2.535 187 G HA2 0.048 3.997 3.960 -0.017 0.000 0.218 187 G HA3 0.048 3.997 3.960 -0.017 0.000 0.218 187 G C 1.310 176.238 174.900 0.047 0.000 1.122 187 G CA 0.603 45.766 45.100 0.105 0.000 0.769 187 G HN 0.896 nan 8.290 nan 0.000 0.549 188 G N -0.899 107.910 108.800 0.015 0.000 2.147 188 G HA2 -0.232 3.718 3.960 -0.017 0.000 0.244 188 G HA3 -0.232 3.718 3.960 -0.017 0.000 0.244 188 G C 0.247 175.136 174.900 -0.019 0.000 1.005 188 G CA -0.098 44.996 45.100 -0.010 0.000 0.713 188 G HN 0.316 nan 8.290 nan 0.000 0.515 189 L N 1.659 122.864 121.223 -0.030 0.000 2.410 189 L HA 0.310 4.640 4.340 -0.017 0.000 0.273 189 L C -1.118 175.657 176.870 -0.159 0.000 1.152 189 L CA -1.023 53.771 54.840 -0.077 0.000 0.855 189 L CB 0.249 42.262 42.059 -0.076 0.000 1.129 189 L HN 0.105 nan 8.230 nan 0.000 0.463 190 P HA 0.400 nan 4.420 nan 0.000 0.275 190 P C -1.069 175.636 177.300 -0.993 0.000 1.227 190 P CA -0.348 62.502 63.100 -0.416 0.000 0.781 190 P CB 1.722 33.279 31.700 -0.239 0.000 0.906 191 A N 2.111 124.433 122.820 -0.830 0.000 2.609 191 A HA 0.637 4.947 4.320 -0.017 0.000 0.291 191 A C -1.543 175.901 177.584 -0.234 0.000 1.096 191 A CA -0.584 51.009 52.037 -0.740 0.000 0.684 191 A CB 1.436 20.252 19.000 -0.307 0.000 1.282 191 A HN 0.274 nan 8.150 nan 0.000 0.412 192 V N 2.438 122.363 119.914 0.018 0.000 2.483 192 V HA 0.333 4.442 4.120 -0.017 0.000 0.297 192 V C -0.325 175.797 176.094 0.047 0.000 1.027 192 V CA -0.953 61.420 62.300 0.121 0.000 0.855 192 V CB 1.536 33.498 31.823 0.231 0.000 0.995 192 V HN 0.882 nan 8.190 nan 0.000 0.424 193 N N 1.957 120.678 118.700 0.035 0.000 2.288 193 N HA 0.148 4.878 4.740 -0.017 0.000 0.237 193 N C 0.562 176.107 175.510 0.059 0.000 1.311 193 N CA 0.005 53.091 53.050 0.059 0.000 0.909 193 N CB 0.550 39.067 38.487 0.050 0.000 1.167 193 N HN 0.846 nan 8.380 nan 0.000 0.476 194 S N -0.180 115.575 115.700 0.093 0.000 2.558 194 S HA -0.022 4.437 4.470 -0.017 0.000 0.293 194 S C 1.659 176.332 174.600 0.123 0.000 1.292 194 S CA -0.320 57.939 58.200 0.098 0.000 1.063 194 S CB 0.011 63.311 63.200 0.166 0.000 0.831 194 S HN 0.444 nan 8.310 nan 0.000 0.499 195 L N 1.901 123.176 121.223 0.087 0.000 2.131 195 L HA -0.080 4.250 4.340 -0.017 0.000 0.210 195 L C 2.296 179.257 176.870 0.151 0.000 1.092 195 L CA 1.535 56.437 54.840 0.102 0.000 0.759 195 L CB -0.730 41.363 42.059 0.056 0.000 0.903 195 L HN 0.875 nan 8.230 nan 0.000 0.435 196 Y N 1.130 121.467 120.300 0.061 0.000 2.081 196 Y HA -0.376 4.165 4.550 -0.014 0.000 0.280 196 Y C 2.981 178.959 175.900 0.130 0.000 1.163 196 Y CA 2.012 60.160 58.100 0.081 0.000 1.135 196 Y CB -0.300 38.207 38.460 0.078 0.000 0.970 196 Y HN 0.288 nan 8.280 nan 0.000 0.498 197 S N -1.262 114.586 115.700 0.247 0.000 2.383 197 S HA -0.151 4.309 4.470 -0.017 0.000 0.227 197 S C 2.008 176.738 174.600 0.216 0.000 1.026 197 S CA 1.265 59.618 58.200 0.255 0.000 0.981 197 S CB -1.115 62.349 63.200 0.440 0.000 0.818 197 S HN 0.245 nan 8.310 nan 0.000 0.472 198 V N 0.810 120.833 119.914 0.180 0.000 2.343 198 V HA -0.148 3.961 4.120 -0.017 0.000 0.247 198 V C 2.262 178.468 176.094 0.186 0.000 1.051 198 V CA 2.099 64.514 62.300 0.192 0.000 1.036 198 V CB -1.014 30.911 31.823 0.170 0.000 0.654 198 V HN 0.621 nan 8.190 nan 0.000 0.451 199 Y N 1.381 121.659 120.300 -0.036 0.000 2.145 199 Y HA -0.203 4.337 4.550 -0.017 0.000 0.286 199 Y C 2.540 178.308 175.900 -0.220 0.000 1.145 199 Y CA 2.004 60.026 58.100 -0.131 0.000 1.148 199 Y CB -0.338 38.009 38.460 -0.187 0.000 0.981 199 Y HN 0.264 nan 8.280 nan 0.000 0.507 200 N N -0.575 117.947 118.700 -0.297 0.000 2.364 200 N HA -0.181 4.549 4.740 -0.017 0.000 0.183 200 N C 1.386 176.698 175.510 -0.329 0.000 1.022 200 N CA 1.059 53.767 53.050 -0.569 0.000 0.883 200 N CB -0.403 37.285 38.487 -1.333 0.000 0.965 200 N HN 0.330 nan 8.380 nan 0.000 0.438 201 F N 0.699 120.549 119.950 -0.167 0.000 2.699 201 F HA -0.003 4.513 4.527 -0.019 0.000 0.298 201 F C 1.780 177.656 175.800 0.126 0.000 1.154 201 F CA 0.275 58.344 58.000 0.116 0.000 1.457 201 F CB -0.059 39.071 39.000 0.216 0.000 1.106 201 F HN 0.018 nan 8.300 nan 0.000 0.585 202 C N -0.105 119.207 119.300 0.019 0.000 2.507 202 C HA 0.177 4.626 4.460 -0.017 0.000 0.301 202 C C 1.052 175.748 174.990 -0.489 0.000 1.351 202 C CA 0.069 58.973 59.018 -0.191 0.000 1.650 202 C CB -2.184 25.382 27.740 -0.290 0.000 1.676 202 C HN 0.260 nan 8.230 nan 0.000 0.594 203 S N -0.416 115.190 115.700 -0.157 0.000 2.750 203 S HA 0.279 4.739 4.470 -0.017 0.000 0.276 203 S C 0.612 175.397 174.600 0.309 0.000 1.165 203 S CA -0.632 57.608 58.200 0.068 0.000 1.047 203 S CB 0.482 63.696 63.200 0.024 0.000 1.056 203 S HN 0.405 nan 8.310 nan 0.000 0.481 204 K N 3.886 124.608 120.400 0.536 0.000 2.032 204 K HA -0.037 4.273 4.320 -0.017 0.000 0.209 204 K C -0.905 175.816 176.600 0.201 0.000 1.048 204 K CA 1.663 58.142 56.287 0.320 0.000 0.927 204 K CB -0.750 31.890 32.500 0.234 0.000 0.712 204 K HN 0.543 nan 8.250 nan 0.000 0.441 205 P HA -0.216 nan 4.420 nan 0.000 0.220 205 P C 1.143 178.402 177.300 -0.069 0.000 1.148 205 P CA 1.117 64.170 63.100 -0.079 0.000 0.803 205 P CB -0.253 31.226 31.700 -0.367 0.000 0.782 206 W N 1.150 122.332 121.300 -0.196 0.000 2.379 206 W HA -0.139 4.514 4.660 -0.012 0.000 0.307 206 W C 1.694 178.203 176.519 -0.016 0.000 1.200 206 W CA 0.866 58.128 57.345 -0.137 0.000 1.297 206 W CB -0.523 28.850 29.460 -0.145 0.000 1.140 206 W HN -0.249 nan 8.180 nan 0.000 0.507 207 V N 0.819 120.761 119.914 0.046 0.000 2.295 207 V HA -0.340 3.769 4.120 -0.017 0.000 0.246 207 V C 2.056 178.075 176.094 -0.124 0.000 1.049 207 V CA 2.187 64.419 62.300 -0.113 0.000 1.024 207 V CB -1.370 30.296 31.823 -0.263 0.000 0.648 207 V HN 0.087 nan 8.190 nan 0.000 0.447 208 F N 1.267 121.134 119.950 -0.139 0.000 2.154 208 F HA -0.230 4.288 4.527 -0.017 0.000 0.301 208 F C 2.597 178.292 175.800 -0.175 0.000 1.087 208 F CA 1.848 59.777 58.000 -0.119 0.000 1.274 208 F CB -0.178 38.774 39.000 -0.081 0.000 1.009 208 F HN 0.108 nan 8.300 nan 0.000 0.485 209 S N -0.381 115.263 115.700 -0.094 0.000 2.400 209 S HA -0.233 4.227 4.470 -0.017 0.000 0.232 209 S C 1.874 176.298 174.600 -0.293 0.000 1.025 209 S CA 1.146 59.210 58.200 -0.225 0.000 0.993 209 S CB -0.324 62.636 63.200 -0.399 0.000 0.808 209 S HN 0.447 nan 8.310 nan 0.000 0.478 210 Q N 0.938 120.515 119.800 -0.371 0.000 2.119 210 Q HA 0.089 4.419 4.340 -0.017 0.000 0.201 210 Q C 2.281 178.105 176.000 -0.292 0.000 0.972 210 Q CA 0.802 56.377 55.803 -0.380 0.000 0.847 210 Q CB -0.598 27.819 28.738 -0.535 0.000 0.903 210 Q HN 0.515 nan 8.270 nan 0.000 0.433 211 L N 0.296 121.343 121.223 -0.294 0.000 2.079 211 L HA -0.188 4.142 4.340 -0.017 0.000 0.210 211 L C 2.389 179.178 176.870 -0.135 0.000 1.081 211 L CA 0.951 55.648 54.840 -0.237 0.000 0.752 211 L CB -0.536 41.244 42.059 -0.466 0.000 0.896 211 L HN 0.187 nan 8.230 nan 0.000 0.433 212 I N -0.253 120.226 120.570 -0.151 0.000 2.264 212 I HA -0.304 3.856 4.170 -0.017 0.000 0.248 212 I C 2.538 178.698 176.117 0.073 0.000 1.111 212 I CA 1.357 62.677 61.300 0.033 0.000 1.382 212 I CB -0.367 37.647 38.000 0.024 0.000 1.060 212 I HN 0.274 nan 8.210 nan 0.000 0.418 213 K N 0.888 121.253 120.400 -0.057 0.000 2.057 213 K HA -0.131 4.178 4.320 -0.017 0.000 0.207 213 K C 2.103 178.655 176.600 -0.081 0.000 1.049 213 K CA 1.386 57.640 56.287 -0.055 0.000 0.931 213 K CB -0.198 32.227 32.500 -0.124 0.000 0.714 213 K HN 0.311 nan 8.250 nan 0.000 0.440 214 I N 0.531 120.977 120.570 -0.207 0.000 2.142 214 I HA -0.292 3.868 4.170 -0.017 0.000 0.240 214 I C 2.350 178.281 176.117 -0.310 0.000 1.078 214 I CA 1.138 62.188 61.300 -0.417 0.000 1.343 214 I CB -0.347 37.139 38.000 -0.858 0.000 1.046 214 I HN 0.031 nan 8.210 nan 0.000 0.405 215 F N 1.580 121.386 119.950 -0.240 0.000 2.065 215 F HA -0.345 4.172 4.527 -0.017 0.000 0.298 215 F C 2.670 178.499 175.800 0.050 0.000 1.112 215 F CA 2.404 60.446 58.000 0.070 0.000 1.212 215 F CB -0.757 38.342 39.000 0.164 0.000 0.975 215 F HN 0.125 nan 8.300 nan 0.000 0.476 216 H N -0.878 118.096 119.070 -0.161 0.000 2.421 216 H HA -0.091 4.455 4.556 -0.017 0.000 0.298 216 H C 2.471 177.670 175.328 -0.215 0.000 1.087 216 H CA 1.826 57.727 56.048 -0.245 0.000 1.330 216 H CB -0.455 29.243 29.762 -0.105 0.000 1.388 216 H HN 0.341 nan 8.280 nan 0.000 0.526 217 S N -1.316 114.249 115.700 -0.226 0.000 2.388 217 S HA 0.049 4.508 4.470 -0.017 0.000 0.223 217 S C 1.997 176.469 174.600 -0.213 0.000 1.034 217 S CA 0.809 58.860 58.200 -0.249 0.000 0.963 217 S CB -0.062 63.035 63.200 -0.172 0.000 0.827 217 S HN 0.457 nan 8.310 nan 0.000 0.481 218 L N 0.310 121.428 121.223 -0.175 0.000 2.408 218 L HA 0.355 4.684 4.340 -0.017 0.000 0.215 218 L C 1.209 178.037 176.870 -0.071 0.000 1.081 218 L CA 0.364 55.152 54.840 -0.087 0.000 0.840 218 L CB -0.357 41.693 42.059 -0.015 0.000 1.002 218 L HN 0.556 nan 8.230 nan 0.000 0.468 219 G N 0.170 108.874 108.800 -0.160 0.000 2.699 219 G HA2 -0.150 3.800 3.960 -0.017 0.000 0.686 219 G HA3 -0.150 3.800 3.960 -0.017 0.000 0.686 219 G C -2.370 172.517 174.900 -0.021 0.000 1.301 219 G CA -0.355 44.624 45.100 -0.201 0.000 0.816 219 G HN -0.041 nan 8.290 nan 0.000 0.595 220 P HA 0.056 nan 4.420 nan 0.000 0.229 220 P C 1.294 178.689 177.300 0.159 0.000 1.160 220 P CA 1.503 64.761 63.100 0.263 0.000 0.777 220 P CB 0.168 32.027 31.700 0.264 0.000 0.814 221 E N 0.545 120.808 120.200 0.105 0.000 2.076 221 E HA -0.051 4.288 4.350 -0.017 0.000 0.190 221 E C 1.995 178.694 176.600 0.165 0.000 0.979 221 E CA 0.989 57.447 56.400 0.097 0.000 0.807 221 E CB -0.719 29.014 29.700 0.056 0.000 0.761 221 E HN 0.524 nan 8.360 nan 0.000 0.454 222 K N -1.362 119.154 120.400 0.193 0.000 2.228 222 K HA 0.111 4.421 4.320 -0.017 0.000 0.202 222 K C 0.154 177.067 176.600 0.521 0.000 1.051 222 K CA 0.484 56.948 56.287 0.295 0.000 0.960 222 K CB 0.264 32.889 32.500 0.209 0.000 0.743 222 K HN 0.179 nan 8.250 nan 0.000 0.458 223 F N 2.226 122.300 119.950 0.206 0.000 2.971 223 F HA 0.213 4.729 4.527 -0.018 0.000 0.373 223 F C -2.622 173.205 175.800 0.044 0.000 1.288 223 F CA -2.475 55.574 58.000 0.081 0.000 1.204 223 F CB 1.474 40.536 39.000 0.104 0.000 1.852 223 F HN -0.194 nan 8.300 nan 0.000 0.624 224 P HA 0.056 nan 4.420 nan 0.000 0.241 224 P C -0.170 176.875 177.300 -0.425 0.000 1.760 224 P CA 0.003 62.956 63.100 -0.245 0.000 1.081 224 P CB 0.296 31.827 31.700 -0.283 0.000 1.975 225 L N 3.294 124.246 121.223 -0.452 0.000 2.453 225 L HA 0.086 4.415 4.340 -0.017 0.000 0.272 225 L C 0.396 177.059 176.870 -0.345 0.000 1.182 225 L CA -0.128 54.395 54.840 -0.528 0.000 0.858 225 L CB 0.851 42.529 42.059 -0.634 0.000 1.120 225 L HN -0.011 nan 8.230 nan 0.000 0.474 226 V N 5.480 125.328 119.914 -0.109 0.000 2.673 226 V HA 0.020 4.129 4.120 -0.017 0.000 0.303 226 V C 0.502 176.575 176.094 -0.035 0.000 1.046 226 V CA -0.168 62.142 62.300 0.017 0.000 1.126 226 V CB 0.508 32.361 31.823 0.049 0.000 0.934 226 V HN 0.871 nan 8.190 nan 0.000 0.487 227 E N 5.862 126.034 120.200 -0.048 0.000 1.791 227 E HA 0.125 4.465 4.350 -0.017 0.000 0.263 227 E C -0.113 176.462 176.600 -0.043 0.000 1.213 227 E CA 0.096 56.462 56.400 -0.056 0.000 0.991 227 E CB 0.314 29.996 29.700 -0.030 0.000 1.068 227 E HN 0.644 nan 8.360 nan 0.000 0.417 228 Q N 1.697 121.478 119.800 -0.032 0.000 2.222 228 Q HA 0.276 4.605 4.340 -0.017 0.000 0.252 228 Q C -0.729 175.217 176.000 -0.090 0.000 0.926 228 Q CA -0.408 55.340 55.803 -0.092 0.000 0.899 228 Q CB 1.413 29.998 28.738 -0.255 0.000 1.250 228 Q HN 0.226 nan 8.270 nan 0.000 0.441 229 T N 2.922 117.407 114.554 -0.115 0.000 2.855 229 T HA 0.450 4.790 4.350 -0.017 0.000 0.281 229 T C -1.376 173.169 174.700 -0.259 0.000 1.007 229 T CA -0.355 61.620 62.100 -0.210 0.000 1.009 229 T CB 0.514 69.214 68.868 -0.279 0.000 0.983 229 T HN 0.440 nan 8.240 nan 0.000 0.455 230 F N 3.394 123.064 119.950 -0.468 0.000 2.458 230 F HA 0.704 5.218 4.527 -0.021 0.000 0.336 230 F C -1.779 173.715 175.800 -0.511 0.000 1.114 230 F CA -1.549 56.234 58.000 -0.363 0.000 0.987 230 F CB 0.685 39.559 39.000 -0.211 0.000 1.130 230 F HN 0.433 nan 8.300 nan 0.000 0.458 231 F N 7.328 126.795 119.950 -0.806 0.000 2.449 231 F HA 0.423 4.938 4.527 -0.020 0.000 0.342 231 F C -1.800 173.391 175.800 -1.015 0.000 1.127 231 F CA -2.186 55.434 58.000 -0.633 0.000 0.975 231 F CB 1.330 40.161 39.000 -0.282 0.000 1.146 231 F HN 0.330 nan 8.300 nan 0.000 0.444 232 P HA -0.054 nan 4.420 nan 0.000 0.223 232 P C -0.740 176.574 177.300 0.024 0.000 1.151 232 P CA 1.204 64.218 63.100 -0.144 0.000 0.787 232 P CB 0.120 31.889 31.700 0.116 0.000 0.788 233 N N -3.092 115.606 118.700 -0.004 0.000 3.277 233 N HA 0.060 4.789 4.740 -0.017 0.000 0.278 233 N C 0.631 176.119 175.510 -0.037 0.000 1.544 233 N CA -0.793 52.269 53.050 0.019 0.000 0.869 233 N CB -0.452 38.047 38.487 0.020 0.000 1.584 233 N HN -0.106 nan 8.380 nan 0.000 0.564 234 H N -1.496 117.532 119.070 -0.070 0.000 2.491 234 H HA 0.249 4.794 4.556 -0.019 0.000 0.290 234 H C 0.940 176.193 175.328 -0.126 0.000 1.050 234 H CA 1.044 57.013 56.048 -0.132 0.000 1.309 234 H CB 0.167 29.855 29.762 -0.122 0.000 1.392 234 H HN 0.475 nan 8.280 nan 0.000 0.554 235 K N 0.500 120.493 120.400 -0.679 0.000 2.026 235 K HA -0.050 4.260 4.320 -0.017 0.000 0.208 235 K C -0.436 176.050 176.600 -0.191 0.000 1.048 235 K CA 1.513 57.496 56.287 -0.507 0.000 0.929 235 K CB -0.680 31.570 32.500 -0.416 0.000 0.713 235 K HN 0.434 nan 8.250 nan 0.000 0.439 236 P HA -0.048 nan 4.420 nan 0.000 0.237 236 P C -0.120 177.153 177.300 -0.046 0.000 1.178 236 P CA 0.743 63.859 63.100 0.026 0.000 0.766 236 P CB 0.057 31.878 31.700 0.202 0.000 0.876 237 M N -0.155 119.249 119.600 -0.327 0.000 2.292 237 M HA 0.051 4.521 4.480 -0.017 0.000 0.342 237 M C 0.625 176.906 176.300 -0.032 0.000 1.538 237 M CA 0.114 55.128 55.300 -0.478 0.000 1.163 237 M CB 0.901 33.123 32.600 -0.631 0.000 1.823 237 M HN -0.229 nan 8.290 nan 0.000 0.462 238 V N 0.925 120.889 119.914 0.084 0.000 2.950 238 V HA 0.205 4.314 4.120 -0.017 0.000 0.231 238 V C 0.730 176.889 176.094 0.109 0.000 1.205 238 V CA 0.724 63.095 62.300 0.119 0.000 1.239 238 V CB 1.186 33.039 31.823 0.049 0.000 1.050 238 V HN 0.864 nan 8.190 nan 0.000 0.498 239 T N -1.405 113.058 114.554 -0.152 0.000 2.647 239 T HA 0.780 5.120 4.350 -0.017 0.000 0.295 239 T C -1.716 172.528 174.700 -0.760 0.000 1.126 239 T CA 0.186 61.973 62.100 -0.521 0.000 1.040 239 T CB 1.763 70.544 68.868 -0.144 0.000 1.472 239 T HN 0.498 nan 8.240 nan 0.000 0.500 240 A N 1.301 123.631 122.820 -0.817 0.000 2.380 240 A HA 0.785 5.095 4.320 -0.017 0.000 0.315 240 A C -1.885 175.415 177.584 -0.473 0.000 1.101 240 A CA -1.449 50.182 52.037 -0.677 0.000 0.771 240 A CB 1.123 19.554 19.000 -0.948 0.000 1.287 240 A HN 0.660 nan 8.150 nan 0.000 0.436 241 P HA -0.056 nan 4.420 nan 0.000 0.221 241 P C 0.019 177.256 177.300 -0.104 0.000 1.150 241 P CA 1.459 64.479 63.100 -0.133 0.000 0.800 241 P CB 0.022 31.684 31.700 -0.064 0.000 0.787 242 H N -1.339 117.537 119.070 -0.322 0.000 2.840 242 H HA 0.508 5.054 4.556 -0.018 0.000 0.340 242 H C -1.400 173.685 175.328 -0.405 0.000 1.004 242 H CA -0.781 55.124 56.048 -0.238 0.000 1.288 242 H CB 0.516 30.194 29.762 -0.139 0.000 1.607 242 H HN -0.294 nan 8.280 nan 0.000 0.522 243 F N 5.756 125.342 119.950 -0.607 0.000 2.422 243 F HA 0.432 4.948 4.527 -0.018 0.000 0.333 243 F C -1.806 173.550 175.800 -0.740 0.000 1.095 243 F CA -1.989 55.704 58.000 -0.512 0.000 1.038 243 F CB 1.399 40.224 39.000 -0.290 0.000 1.156 243 F HN 0.491 nan 8.300 nan 0.000 0.483 244 P HA 0.233 nan 4.420 nan 0.000 0.277 244 P C -1.129 176.170 177.300 -0.002 0.000 1.240 244 P CA -0.287 62.798 63.100 -0.025 0.000 0.798 244 P CB 2.017 33.612 31.700 -0.174 0.000 0.979 245 V N 2.313 122.234 119.914 0.011 0.000 2.769 245 V HA 0.347 4.457 4.120 -0.017 0.000 0.312 245 V C -0.746 175.364 176.094 0.026 0.000 1.061 245 V CA -0.988 61.312 62.300 0.000 0.000 0.931 245 V CB 2.379 34.126 31.823 -0.127 0.000 1.010 245 V HN 0.226 nan 8.190 nan 0.000 0.433 246 V N 6.882 126.820 119.914 0.040 0.000 2.383 246 V HA 0.435 4.545 4.120 -0.017 0.000 0.275 246 V C -0.104 176.048 176.094 0.097 0.000 1.036 246 V CA -0.388 61.937 62.300 0.041 0.000 0.889 246 V CB 1.422 33.285 31.823 0.066 0.000 0.985 246 V HN 0.640 nan 8.190 nan 0.000 0.459 247 V N 5.900 125.879 119.914 0.109 0.000 2.435 247 V HA 0.486 4.595 4.120 -0.017 0.000 0.290 247 V C -0.043 176.107 176.094 0.094 0.000 1.030 247 V CA -0.811 61.548 62.300 0.098 0.000 0.881 247 V CB 1.621 33.466 31.823 0.037 0.000 0.983 247 V HN 0.841 nan 8.190 nan 0.000 0.445 248 K N 5.014 125.464 120.400 0.083 0.000 2.502 248 K HA 0.605 4.914 4.320 -0.017 0.000 0.254 248 K C -1.574 175.061 176.600 0.059 0.000 0.947 248 K CA -0.711 55.619 56.287 0.071 0.000 0.834 248 K CB 2.024 34.566 32.500 0.070 0.000 1.112 248 K HN 0.356 nan 8.250 nan 0.000 0.427 249 L N 2.459 123.688 121.223 0.011 0.000 2.289 249 L HA 0.426 4.756 4.340 -0.017 0.000 0.285 249 L C 1.085 177.912 176.870 -0.072 0.000 1.049 249 L CA 0.847 55.669 54.840 -0.030 0.000 0.804 249 L CB 1.141 43.156 42.059 -0.074 0.000 1.195 249 L HN 0.924 nan 8.230 nan 0.000 0.428 250 G N 2.150 110.862 108.800 -0.147 0.000 2.574 250 G HA2 -0.354 3.596 3.960 -0.017 0.000 0.282 250 G HA3 -0.354 3.596 3.960 -0.017 0.000 0.282 250 G C -0.377 174.502 174.900 -0.035 0.000 1.257 250 G CA 0.413 45.287 45.100 -0.377 0.000 0.956 250 G HN 0.953 nan 8.290 nan 0.000 0.560 251 H N 0.365 119.298 119.070 -0.228 0.000 2.786 251 H HA 0.703 5.247 4.556 -0.020 0.000 0.284 251 H C 0.124 175.187 175.328 -0.442 0.000 1.104 251 H CA 0.744 56.666 56.048 -0.211 0.000 1.339 251 H CB 0.294 29.980 29.762 -0.127 0.000 1.427 251 H HN 1.190 nan 8.280 nan 0.000 0.497 252 A N 4.500 126.910 122.820 -0.682 0.000 2.587 252 A HA 0.576 4.886 4.320 -0.017 0.000 0.293 252 A C -1.392 175.741 177.584 -0.751 0.000 1.087 252 A CA -0.790 50.884 52.037 -0.605 0.000 0.692 252 A CB 1.505 20.334 19.000 -0.285 0.000 1.291 252 A HN 0.758 nan 8.150 nan 0.000 0.407 253 H N -0.461 118.490 119.070 -0.197 0.000 2.864 253 H HA 0.657 5.202 4.556 -0.019 0.000 0.354 253 H C 0.539 175.827 175.328 -0.066 0.000 1.208 253 H CA 0.006 55.964 56.048 -0.151 0.000 1.191 253 H CB 1.708 31.366 29.762 -0.173 0.000 1.889 253 H HN 1.808 nan 8.280 nan 0.000 0.574 254 A N -0.033 122.855 122.820 0.114 0.000 2.745 254 A HA -0.170 4.139 4.320 -0.017 0.000 0.296 254 A C 1.614 179.188 177.584 -0.017 0.000 1.500 254 A CA 1.909 53.976 52.037 0.050 0.000 0.766 254 A CB -2.183 16.854 19.000 0.062 0.000 1.030 254 A HN 1.796 nan 8.150 nan 0.000 0.489 255 G N -3.082 105.691 108.800 -0.046 0.000 2.205 255 G HA2 -0.244 3.705 3.960 -0.017 0.000 0.261 255 G HA3 -0.244 3.705 3.960 -0.017 0.000 0.261 255 G C 0.199 175.051 174.900 -0.081 0.000 0.980 255 G CA 0.809 45.847 45.100 -0.102 0.000 0.632 255 G HN 1.230 nan 8.290 nan 0.000 0.533 256 M N 0.411 119.974 119.600 -0.062 0.000 2.243 256 M HA 0.458 4.927 4.480 -0.017 0.000 0.341 256 M C 1.695 177.956 176.300 -0.066 0.000 1.130 256 M CA 1.022 56.286 55.300 -0.059 0.000 1.162 256 M CB 0.038 32.605 32.600 -0.056 0.000 1.497 256 M HN 1.420 nan 8.290 nan 0.000 0.456 257 G N 2.474 111.244 108.800 -0.050 0.000 2.153 257 G HA2 -0.259 3.691 3.960 -0.017 0.000 0.252 257 G HA3 -0.259 3.691 3.960 -0.017 0.000 0.252 257 G C -0.009 174.893 174.900 0.003 0.000 0.994 257 G CA 0.208 45.282 45.100 -0.044 0.000 0.698 257 G HN 0.632 nan 8.290 nan 0.000 0.521 258 K N -0.449 119.977 120.400 0.044 0.000 2.397 258 K HA 0.776 5.085 4.320 -0.017 0.000 0.253 258 K C -0.695 176.061 176.600 0.260 0.000 0.932 258 K CA -0.856 55.520 56.287 0.148 0.000 0.795 258 K CB 2.781 35.374 32.500 0.155 0.000 1.159 258 K HN 0.264 nan 8.250 nan 0.000 0.424 259 I N 1.264 122.015 120.570 0.301 0.000 2.656 259 I HA 0.247 4.407 4.170 -0.017 0.000 0.292 259 I C -1.354 174.851 176.117 0.146 0.000 1.144 259 I CA -0.786 60.688 61.300 0.290 0.000 1.038 259 I CB 1.807 39.878 38.000 0.119 0.000 1.244 259 I HN 0.489 nan 8.210 nan 0.000 0.420 260 K N 6.795 127.181 120.400 -0.024 0.000 2.316 260 K HA 0.472 4.782 4.320 -0.017 0.000 0.289 260 K C -1.525 174.966 176.600 -0.180 0.000 1.070 260 K CA -0.405 55.643 56.287 -0.398 0.000 0.928 260 K CB 0.864 32.786 32.500 -0.963 0.000 1.039 260 K HN 0.489 nan 8.250 nan 0.000 0.480 261 V N 4.887 124.760 119.914 -0.068 0.000 2.398 261 V HA 0.137 4.246 4.120 -0.017 0.000 0.286 261 V C 0.694 176.838 176.094 0.083 0.000 1.026 261 V CA -0.546 61.789 62.300 0.058 0.000 0.868 261 V CB 1.474 33.441 31.823 0.239 0.000 0.982 261 V HN 0.845 nan 8.190 nan 0.000 0.443 262 E N 3.193 123.376 120.200 -0.028 0.000 2.340 262 E HA 0.080 4.419 4.350 -0.017 0.000 0.194 262 E C 0.135 176.580 176.600 -0.258 0.000 0.996 262 E CA 0.473 56.811 56.400 -0.102 0.000 0.869 262 E CB 0.441 30.053 29.700 -0.146 0.000 0.835 262 E HN 0.954 nan 8.360 nan 0.000 0.493 263 N N -1.482 116.939 118.700 -0.465 0.000 2.927 263 N HA -0.005 4.725 4.740 -0.017 0.000 0.248 263 N C 0.206 175.171 175.510 -0.908 0.000 1.443 263 N CA -0.531 51.947 53.050 -0.952 0.000 0.870 263 N CB 0.759 38.960 38.487 -0.477 0.000 1.444 263 N HN -0.357 nan 8.380 nan 0.000 0.519 264 Q N 0.131 119.394 119.800 -0.894 0.000 2.084 264 Q HA 0.161 4.490 4.340 -0.017 0.000 0.202 264 Q C 1.195 177.155 176.000 -0.066 0.000 0.978 264 Q CA 1.699 57.312 55.803 -0.317 0.000 0.844 264 Q CB -0.415 28.196 28.738 -0.212 0.000 0.898 264 Q HN 0.733 nan 8.270 nan 0.000 0.426 265 L N 0.260 121.412 121.223 -0.118 0.000 2.017 265 L HA -0.211 4.119 4.340 -0.017 0.000 0.208 265 L C 1.872 178.727 176.870 -0.025 0.000 1.073 265 L CA 1.530 56.337 54.840 -0.055 0.000 0.745 265 L CB -0.559 41.456 42.059 -0.073 0.000 0.894 265 L HN 0.251 nan 8.230 nan 0.000 0.432 266 D N -0.392 119.981 120.400 -0.045 0.000 2.144 266 D HA -0.215 4.414 4.640 -0.017 0.000 0.199 266 D C 1.895 178.220 176.300 0.043 0.000 0.984 266 D CA 1.135 55.124 54.000 -0.018 0.000 0.834 266 D CB -0.240 40.537 40.800 -0.039 0.000 0.955 266 D HN 0.200 nan 8.370 nan 0.000 0.465 267 F N 1.496 121.428 119.950 -0.029 0.000 2.134 267 F HA -0.203 4.316 4.527 -0.013 0.000 0.299 267 F C 2.381 178.177 175.800 -0.007 0.000 1.097 267 F CA 1.481 59.505 58.000 0.039 0.000 1.264 267 F CB -0.066 39.044 39.000 0.183 0.000 1.001 267 F HN -0.096 nan 8.300 nan 0.000 0.479 268 Q N -0.110 119.796 119.800 0.176 0.000 2.096 268 Q HA -0.237 4.093 4.340 -0.017 0.000 0.204 268 Q C 1.799 177.763 176.000 -0.060 0.000 0.982 268 Q CA 1.840 57.677 55.803 0.056 0.000 0.850 268 Q CB -0.284 28.494 28.738 0.067 0.000 0.901 268 Q HN 0.406 nan 8.270 nan 0.000 0.422 269 D N 0.101 120.465 120.400 -0.060 0.000 2.144 269 D HA -0.106 4.524 4.640 -0.017 0.000 0.200 269 D C 1.725 177.950 176.300 -0.125 0.000 0.978 269 D CA 0.714 54.666 54.000 -0.081 0.000 0.833 269 D CB 0.013 40.777 40.800 -0.060 0.000 0.961 269 D HN 0.168 nan 8.370 nan 0.000 0.470 270 I N 1.411 121.879 120.570 -0.170 0.000 2.361 270 I HA -0.189 3.971 4.170 -0.017 0.000 0.251 270 I C 2.550 178.503 176.117 -0.274 0.000 1.133 270 I CA 1.164 62.334 61.300 -0.218 0.000 1.413 270 I CB -1.715 36.133 38.000 -0.252 0.000 1.073 270 I HN 0.092 nan 8.210 nan 0.000 0.424 271 T N -1.192 113.158 114.554 -0.340 0.000 2.881 271 T HA -0.137 4.203 4.350 -0.017 0.000 0.270 271 T C 2.015 176.603 174.700 -0.188 0.000 1.068 271 T CA 1.487 63.416 62.100 -0.285 0.000 1.131 271 T CB -0.661 68.056 68.868 -0.251 0.000 0.871 271 T HN 0.434 nan 8.240 nan 0.000 0.479 272 S N 0.953 116.550 115.700 -0.171 0.000 2.423 272 S HA -0.026 4.434 4.470 -0.017 0.000 0.231 272 S C 2.004 176.495 174.600 -0.181 0.000 1.014 272 S CA 0.799 58.891 58.200 -0.180 0.000 0.965 272 S CB -0.873 62.247 63.200 -0.133 0.000 0.785 272 S HN 0.398 nan 8.310 nan 0.000 0.495 273 V N 1.780 121.601 119.914 -0.156 0.000 2.358 273 V HA -0.100 4.010 4.120 -0.017 0.000 0.246 273 V C 2.672 178.681 176.094 -0.142 0.000 1.047 273 V CA 1.460 63.679 62.300 -0.136 0.000 1.035 273 V CB -0.819 30.936 31.823 -0.114 0.000 0.658 273 V HN 0.457 nan 8.190 nan 0.000 0.452 274 V N 0.662 120.485 119.914 -0.151 0.000 2.332 274 V HA -0.312 3.798 4.120 -0.017 0.000 0.248 274 V C 2.753 178.771 176.094 -0.126 0.000 1.055 274 V CA 2.183 64.410 62.300 -0.122 0.000 1.038 274 V CB -1.293 30.463 31.823 -0.111 0.000 0.651 274 V HN 0.562 nan 8.190 nan 0.000 0.450 275 A N -0.710 121.965 122.820 -0.242 0.000 1.883 275 A HA -0.289 4.021 4.320 -0.017 0.000 0.217 275 A C 2.294 179.733 177.584 -0.242 0.000 1.186 275 A CA 2.473 54.242 52.037 -0.448 0.000 0.624 275 A CB -0.548 17.885 19.000 -0.945 0.000 0.822 275 A HN 0.500 nan 8.150 nan 0.000 0.444 276 M N -0.592 118.890 119.600 -0.198 0.000 2.213 276 M HA -0.118 4.352 4.480 -0.017 0.000 0.263 276 M C 2.059 178.297 176.300 -0.103 0.000 1.062 276 M CA 1.480 56.700 55.300 -0.134 0.000 1.105 276 M CB -0.147 32.383 32.600 -0.116 0.000 1.385 276 M HN 0.439 nan 8.290 nan 0.000 0.417 277 A N -0.277 122.479 122.820 -0.106 0.000 2.206 277 A HA -0.034 4.276 4.320 -0.017 0.000 0.211 277 A C 0.914 178.445 177.584 -0.088 0.000 1.158 277 A CA 0.540 52.519 52.037 -0.096 0.000 0.761 277 A CB -0.352 18.583 19.000 -0.108 0.000 0.801 277 A HN 0.600 nan 8.150 nan 0.000 0.473 278 K N -0.438 119.919 120.400 -0.073 0.000 3.077 278 K HA -0.159 4.150 4.320 -0.017 0.000 0.264 278 K C 0.068 176.639 176.600 -0.049 0.000 1.008 278 K CA 0.961 57.225 56.287 -0.038 0.000 0.740 278 K CB -2.152 30.328 32.500 -0.032 0.000 1.273 278 K HN 0.514 nan 8.250 nan 0.000 0.477 279 T N -1.052 113.455 114.554 -0.078 0.000 2.804 279 T HA 0.580 4.920 4.350 -0.017 0.000 0.290 279 T C -0.950 173.698 174.700 -0.087 0.000 1.099 279 T CA -0.923 61.075 62.100 -0.170 0.000 1.011 279 T CB 0.752 69.423 68.868 -0.328 0.000 1.291 279 T HN 0.225 nan 8.240 nan 0.000 0.523 280 Y N 0.329 120.646 120.300 0.029 0.000 2.340 280 Y HA 0.825 5.372 4.550 -0.005 0.000 0.327 280 Y C -0.094 175.786 175.900 -0.032 0.000 1.321 280 Y CA -1.190 56.888 58.100 -0.036 0.000 1.433 280 Y CB 0.173 38.653 38.460 0.032 0.000 1.373 280 Y HN 0.753 nan 8.280 nan 0.000 0.538 281 A N 0.481 123.406 122.820 0.176 0.000 2.606 281 A HA 0.736 5.046 4.320 -0.017 0.000 0.293 281 A C -0.772 176.918 177.584 0.176 0.000 1.082 281 A CA -0.313 51.820 52.037 0.161 0.000 0.685 281 A CB 1.058 20.095 19.000 0.061 0.000 1.284 281 A HN 1.220 nan 8.150 nan 0.000 0.408 282 T N -1.193 113.471 114.554 0.184 0.000 2.916 282 T HA 0.860 5.200 4.350 -0.017 0.000 0.292 282 T C -0.217 174.584 174.700 0.169 0.000 1.055 282 T CA -0.029 62.159 62.100 0.148 0.000 1.009 282 T CB 1.609 70.492 68.868 0.025 0.000 1.118 282 T HN 1.797 nan 8.240 nan 0.000 0.497 283 T N -0.959 113.696 114.554 0.169 0.000 2.900 283 T HA 0.804 5.143 4.350 -0.017 0.000 0.295 283 T C -1.129 173.596 174.700 0.042 0.000 1.044 283 T CA -0.789 61.409 62.100 0.164 0.000 0.995 283 T CB 2.008 71.065 68.868 0.315 0.000 1.072 283 T HN 1.114 nan 8.240 nan 0.000 0.473 284 E N 1.118 121.330 120.200 0.019 0.000 2.390 284 E HA 0.567 4.907 4.350 -0.017 0.000 0.280 284 E C -0.870 175.718 176.600 -0.021 0.000 0.992 284 E CA -1.536 54.848 56.400 -0.027 0.000 0.790 284 E CB 1.465 31.135 29.700 -0.050 0.000 1.248 284 E HN 0.937 nan 8.360 nan 0.000 0.447 285 A N 1.973 124.761 122.820 -0.053 0.000 2.540 285 A HA 0.199 4.508 4.320 -0.017 0.000 0.239 285 A C -0.388 177.178 177.584 -0.031 0.000 1.061 285 A CA -0.155 51.876 52.037 -0.010 0.000 0.758 285 A CB -0.352 18.529 19.000 -0.198 0.000 0.991 285 A HN 0.515 nan 8.150 nan 0.000 0.502 286 F N 4.243 124.140 119.950 -0.087 0.000 2.504 286 F HA 0.379 4.895 4.527 -0.018 0.000 0.369 286 F C -0.084 175.618 175.800 -0.163 0.000 1.082 286 F CA -0.671 57.232 58.000 -0.162 0.000 1.216 286 F CB 0.348 39.222 39.000 -0.209 0.000 1.108 286 F HN 0.377 nan 8.300 nan 0.000 0.554 287 I N 5.654 125.667 120.570 -0.929 0.000 2.331 287 I HA 0.094 4.254 4.170 -0.017 0.000 0.292 287 I C -0.160 175.337 176.117 -1.034 0.000 0.998 287 I CA -0.699 60.125 61.300 -0.793 0.000 1.267 287 I CB 0.824 38.436 38.000 -0.647 0.000 1.386 287 I HN 0.488 nan 8.210 nan 0.000 0.476 288 D N 4.830 124.930 120.400 -0.501 0.000 2.416 288 D HA 0.038 4.668 4.640 -0.017 0.000 0.240 288 D C -0.058 176.140 176.300 -0.169 0.000 1.250 288 D CA 0.458 54.337 54.000 -0.202 0.000 0.967 288 D CB 0.376 41.191 40.800 0.025 0.000 1.059 288 D HN 0.441 nan 8.370 nan 0.000 0.512 289 S N 3.047 118.641 115.700 -0.177 0.000 2.475 289 S HA 0.286 4.745 4.470 -0.017 0.000 0.298 289 S C 1.119 175.680 174.600 -0.066 0.000 1.119 289 S CA -0.731 57.392 58.200 -0.129 0.000 1.085 289 S CB 1.103 64.231 63.200 -0.119 0.000 1.028 289 S HN 0.366 nan 8.310 nan 0.000 0.489 290 K N 2.318 122.622 120.400 -0.161 0.000 2.167 290 K HA 0.099 4.409 4.320 -0.017 0.000 0.203 290 K C -0.575 176.013 176.600 -0.020 0.000 1.052 290 K CA 1.014 57.215 56.287 -0.143 0.000 0.956 290 K CB -0.029 32.293 32.500 -0.297 0.000 0.735 290 K HN 0.779 nan 8.250 nan 0.000 0.451 291 Y N -2.087 118.296 120.300 0.138 0.000 2.662 291 Y HA 0.323 4.862 4.550 -0.018 0.000 0.334 291 Y C -1.605 174.368 175.900 0.122 0.000 1.185 291 Y CA -2.149 56.016 58.100 0.108 0.000 1.074 291 Y CB 0.343 38.848 38.460 0.075 0.000 1.330 291 Y HN -0.250 nan 8.280 nan 0.000 0.458 292 D N 1.801 122.386 120.400 0.308 0.000 2.313 292 D HA 0.508 5.138 4.640 -0.017 0.000 0.247 292 D C -0.423 176.052 176.300 0.292 0.000 1.094 292 D CA 0.158 54.304 54.000 0.243 0.000 0.925 292 D CB 1.521 42.417 40.800 0.160 0.000 1.188 292 D HN 0.587 nan 8.370 nan 0.000 0.430 293 I N 1.331 122.045 120.570 0.240 0.000 2.436 293 I HA 0.343 4.502 4.170 -0.017 0.000 0.289 293 I C 0.141 176.330 176.117 0.121 0.000 1.010 293 I CA -0.680 60.721 61.300 0.167 0.000 1.098 293 I CB 1.737 39.846 38.000 0.182 0.000 1.266 293 I HN -0.046 nan 8.210 nan 0.000 0.434 294 R N 6.620 127.182 120.500 0.102 0.000 2.513 294 R HA 0.585 4.915 4.340 -0.017 0.000 0.301 294 R C -1.418 174.945 176.300 0.106 0.000 0.968 294 R CA -0.732 55.440 56.100 0.121 0.000 0.872 294 R CB 1.561 31.943 30.300 0.137 0.000 1.177 294 R HN 0.455 nan 8.270 nan 0.000 0.444 295 I N 5.141 125.775 120.570 0.108 0.000 2.339 295 I HA 0.222 4.382 4.170 -0.017 0.000 0.290 295 I C 0.123 176.344 176.117 0.173 0.000 0.994 295 I CA -0.524 60.845 61.300 0.115 0.000 1.191 295 I CB 1.334 39.418 38.000 0.139 0.000 1.343 295 I HN 0.654 nan 8.210 nan 0.000 0.458 296 Q N 5.453 125.352 119.800 0.165 0.000 2.348 296 Q HA 0.688 5.018 4.340 -0.017 0.000 0.271 296 Q C -1.031 175.003 176.000 0.056 0.000 1.067 296 Q CA -1.075 54.803 55.803 0.126 0.000 0.839 296 Q CB 3.152 31.966 28.738 0.126 0.000 1.354 296 Q HN 0.528 nan 8.270 nan 0.000 0.447 297 K N 2.853 123.232 120.400 -0.035 0.000 2.545 297 K HA 0.431 4.741 4.320 -0.017 0.000 0.252 297 K C -1.698 174.795 176.600 -0.178 0.000 0.948 297 K CA -0.568 55.557 56.287 -0.270 0.000 0.827 297 K CB 1.208 33.548 32.500 -0.267 0.000 1.128 297 K HN 0.817 nan 8.250 nan 0.000 0.429 298 I N 5.004 125.453 120.570 -0.202 0.000 2.405 298 I HA 0.248 4.408 4.170 -0.017 0.000 0.280 298 I C 0.895 176.935 176.117 -0.128 0.000 1.027 298 I CA -0.172 61.063 61.300 -0.109 0.000 1.161 298 I CB 1.223 39.189 38.000 -0.058 0.000 1.300 298 I HN 1.097 nan 8.210 nan 0.000 0.463 299 G N 5.239 113.981 108.800 -0.096 0.000 2.602 299 G HA2 -0.376 3.574 3.960 -0.017 0.000 0.310 299 G HA3 -0.376 3.574 3.960 -0.017 0.000 0.310 299 G C 0.709 175.533 174.900 -0.127 0.000 1.183 299 G CA 0.668 45.726 45.100 -0.070 0.000 0.979 299 G HN 0.749 nan 8.290 nan 0.000 0.545 300 S N 0.521 116.167 115.700 -0.089 0.000 2.568 300 S HA 0.308 4.768 4.470 -0.017 0.000 0.232 300 S C 0.428 174.991 174.600 -0.062 0.000 0.975 300 S CA 0.735 58.911 58.200 -0.041 0.000 0.949 300 S CB 0.116 63.357 63.200 0.067 0.000 0.829 300 S HN 0.844 nan 8.310 nan 0.000 0.479 301 N N 0.872 119.466 118.700 -0.176 0.000 2.455 301 N HA 0.256 4.986 4.740 -0.017 0.000 0.280 301 N C -1.816 173.532 175.510 -0.269 0.000 1.055 301 N CA -0.131 52.857 53.050 -0.103 0.000 0.961 301 N CB 0.752 39.199 38.487 -0.067 0.000 1.121 301 N HN 0.269 nan 8.380 nan 0.000 0.476 302 Y N 1.894 122.199 120.300 0.008 0.000 2.393 302 Y HA 0.422 4.962 4.550 -0.017 0.000 0.341 302 Y C 0.001 175.897 175.900 -0.006 0.000 0.988 302 Y CA -0.716 57.394 58.100 0.018 0.000 1.078 302 Y CB 1.880 40.352 38.460 0.021 0.000 1.203 302 Y HN 0.224 nan 8.280 nan 0.000 0.453 303 K N 1.756 122.235 120.400 0.131 0.000 2.469 303 K HA 0.876 5.186 4.320 -0.017 0.000 0.254 303 K C -1.447 175.154 176.600 0.001 0.000 0.939 303 K CA -1.109 55.188 56.287 0.016 0.000 0.812 303 K CB 2.604 35.101 32.500 -0.005 0.000 1.301 303 K HN 0.667 nan 8.250 nan 0.000 0.433 304 A N 2.290 125.027 122.820 -0.138 0.000 2.355 304 A HA 0.726 5.035 4.320 -0.017 0.000 0.317 304 A C -1.716 175.700 177.584 -0.281 0.000 1.094 304 A CA -0.503 51.458 52.037 -0.127 0.000 0.764 304 A CB 0.517 19.474 19.000 -0.072 0.000 1.230 304 A HN 0.631 nan 8.150 nan 0.000 0.448 305 Y N 1.023 121.310 120.300 -0.023 0.000 2.499 305 Y HA 0.613 5.153 4.550 -0.017 0.000 0.347 305 Y C 0.384 176.255 175.900 -0.048 0.000 0.987 305 Y CA -0.786 57.301 58.100 -0.022 0.000 1.044 305 Y CB 2.231 40.691 38.460 0.001 0.000 1.245 305 Y HN 0.816 nan 8.280 nan 0.000 0.461 306 M N 2.297 121.950 119.600 0.088 0.000 2.404 306 M HA 0.740 5.210 4.480 -0.017 0.000 0.338 306 M C -1.085 175.237 176.300 0.037 0.000 1.150 306 M CA -0.742 54.543 55.300 -0.025 0.000 1.016 306 M CB 2.557 34.942 32.600 -0.358 0.000 1.672 306 M HN 0.722 nan 8.290 nan 0.000 0.448 307 R N 1.781 122.335 120.500 0.089 0.000 2.538 307 R HA 0.574 4.903 4.340 -0.017 0.000 0.292 307 R C -1.713 174.674 176.300 0.145 0.000 1.008 307 R CA -0.215 55.939 56.100 0.089 0.000 0.896 307 R CB 2.260 32.602 30.300 0.070 0.000 1.187 307 R HN 0.939 nan 8.270 nan 0.000 0.440 308 T N 2.157 116.779 114.554 0.113 0.000 2.807 308 T HA 0.185 4.525 4.350 -0.017 0.000 0.279 308 T C -0.424 174.330 174.700 0.091 0.000 0.993 308 T CA -0.488 61.696 62.100 0.140 0.000 0.970 308 T CB 1.642 70.593 68.868 0.139 0.000 0.950 308 T HN 0.536 nan 8.240 nan 0.000 0.441 309 S N 2.504 118.259 115.700 0.091 0.000 2.525 309 S HA 0.142 4.601 4.470 -0.017 0.000 0.285 309 S C 1.211 175.847 174.600 0.060 0.000 1.283 309 S CA -0.670 57.568 58.200 0.062 0.000 1.072 309 S CB -0.398 62.838 63.200 0.061 0.000 0.867 309 S HN 0.674 nan 8.310 nan 0.000 0.492 310 I N 2.612 123.207 120.570 0.041 0.000 3.914 310 I HA 0.311 4.470 4.170 -0.017 0.000 0.333 310 I C 0.535 176.670 176.117 0.031 0.000 1.449 310 I CA -0.302 61.021 61.300 0.038 0.000 1.135 310 I CB 0.090 38.108 38.000 0.031 0.000 1.073 310 I HN 0.541 nan 8.210 nan 0.000 0.401 311 S N -0.321 115.397 115.700 0.030 0.000 2.749 311 S HA 0.436 4.896 4.470 -0.017 0.000 0.246 311 S C 1.219 175.838 174.600 0.032 0.000 1.023 311 S CA 0.092 58.306 58.200 0.023 0.000 1.012 311 S CB 0.372 63.577 63.200 0.009 0.000 0.942 311 S HN 0.735 nan 8.310 nan 0.000 0.531 312 G N 1.667 110.496 108.800 0.049 0.000 2.314 312 G HA2 -0.267 3.683 3.960 -0.017 0.000 0.292 312 G HA3 -0.267 3.683 3.960 -0.017 0.000 0.292 312 G C -0.501 174.446 174.900 0.078 0.000 1.059 312 G CA -0.099 45.042 45.100 0.069 0.000 0.982 312 G HN 0.645 nan 8.290 nan 0.000 0.505 313 N N 0.149 118.889 118.700 0.066 0.000 2.407 313 N HA 0.437 5.166 4.740 -0.017 0.000 0.277 313 N C 1.289 176.852 175.510 0.089 0.000 0.995 313 N CA -0.663 52.401 53.050 0.024 0.000 0.903 313 N CB 0.581 39.030 38.487 -0.063 0.000 1.218 313 N HN 0.450 nan 8.380 nan 0.000 0.487 314 W N 2.952 124.321 121.300 0.115 0.000 2.392 314 W HA -0.043 4.605 4.660 -0.019 0.000 0.279 314 W C -0.601 176.002 176.519 0.140 0.000 1.225 314 W CA 0.242 57.694 57.345 0.177 0.000 1.233 314 W CB -0.236 29.412 29.460 0.314 0.000 1.122 314 W HN 0.223 nan 8.180 nan 0.000 0.561 315 K N 1.875 121.921 120.400 -0.591 0.000 2.127 315 K HA 0.325 4.634 4.320 -0.017 0.000 0.261 315 K C 1.228 177.720 176.600 -0.180 0.000 1.129 315 K CA 0.136 56.120 56.287 -0.505 0.000 0.993 315 K CB 0.847 32.911 32.500 -0.725 0.000 1.410 315 K HN 0.025 nan 8.250 nan 0.000 0.380 316 A N 2.755 125.554 122.820 -0.035 0.000 2.119 316 A HA -0.144 4.166 4.320 -0.017 0.000 0.217 316 A C 1.577 179.162 177.584 0.002 0.000 1.153 316 A CA 1.055 53.104 52.037 0.020 0.000 0.692 316 A CB -0.270 18.781 19.000 0.085 0.000 0.799 316 A HN 0.733 nan 8.150 nan 0.000 0.458 317 N N 0.397 119.086 118.700 -0.018 0.000 2.383 317 N HA -0.024 4.705 4.740 -0.017 0.000 0.192 317 N C 0.208 175.697 175.510 -0.036 0.000 1.141 317 N CA 0.948 53.989 53.050 -0.015 0.000 0.851 317 N CB -0.704 37.786 38.487 0.005 0.000 0.976 317 N HN 0.359 nan 8.380 nan 0.000 0.465 318 T N -3.567 110.948 114.554 -0.064 0.000 2.888 318 T HA 0.694 5.034 4.350 -0.017 0.000 0.284 318 T C 0.655 175.325 174.700 -0.050 0.000 1.017 318 T CA -0.072 61.988 62.100 -0.066 0.000 1.022 318 T CB 1.920 70.722 68.868 -0.109 0.000 1.013 318 T HN 0.441 nan 8.240 nan 0.000 0.465 319 G N 2.006 110.784 108.800 -0.037 0.000 2.697 319 G HA2 -0.140 3.809 3.960 -0.017 0.000 0.240 319 G HA3 -0.140 3.809 3.960 -0.017 0.000 0.240 319 G C -0.126 174.763 174.900 -0.018 0.000 1.346 319 G CA -0.440 44.645 45.100 -0.025 0.000 0.887 319 G HN 1.269 nan 8.290 nan 0.000 0.569 320 S N 0.291 115.985 115.700 -0.010 0.000 2.533 320 S HA 0.571 5.031 4.470 -0.017 0.000 0.282 320 S C 0.699 175.299 174.600 -0.000 0.000 1.304 320 S CA 0.611 58.807 58.200 -0.006 0.000 1.063 320 S CB 1.041 64.241 63.200 -0.001 0.000 0.881 320 S HN 1.870 nan 8.310 nan 0.000 0.493 321 A N 3.667 126.485 122.820 -0.003 0.000 2.469 321 A HA 0.795 5.105 4.320 -0.017 0.000 0.299 321 A C -0.675 176.911 177.584 0.003 0.000 1.098 321 A CA -0.755 51.285 52.037 0.005 0.000 0.737 321 A CB 1.390 20.391 19.000 0.001 0.000 1.312 321 A HN 0.691 nan 8.150 nan 0.000 0.414 322 M N 2.097 121.706 119.600 0.015 0.000 2.205 322 M HA 0.586 5.056 4.480 -0.017 0.000 0.344 322 M C -2.183 174.124 176.300 0.011 0.000 1.085 322 M CA -0.721 54.586 55.300 0.011 0.000 1.001 322 M CB 0.350 32.962 32.600 0.020 0.000 1.626 322 M HN 0.585 nan 8.290 nan 0.000 0.442 323 L N 4.171 125.395 121.223 0.001 0.000 2.322 323 L HA 0.491 4.821 4.340 -0.017 0.000 0.281 323 L C -0.677 176.237 176.870 0.074 0.000 1.014 323 L CA -0.249 54.603 54.840 0.020 0.000 0.815 323 L CB 1.950 43.972 42.059 -0.061 0.000 1.247 323 L HN 0.666 nan 8.230 nan 0.000 0.421 324 E N 2.299 122.570 120.200 0.119 0.000 2.246 324 E HA 0.278 4.617 4.350 -0.017 0.000 0.266 324 E C -1.164 175.518 176.600 0.136 0.000 0.880 324 E CA -0.572 55.886 56.400 0.096 0.000 0.762 324 E CB 1.531 31.230 29.700 -0.003 0.000 1.180 324 E HN 0.457 nan 8.360 nan 0.000 0.416 325 Q N 2.988 122.833 119.800 0.076 0.000 2.314 325 Q HA 0.450 4.780 4.340 -0.017 0.000 0.258 325 Q C -0.443 175.476 176.000 -0.134 0.000 0.954 325 Q CA -0.502 55.172 55.803 -0.215 0.000 0.890 325 Q CB 0.882 29.454 28.738 -0.277 0.000 1.210 325 Q HN 0.518 nan 8.270 nan 0.000 0.410 326 V N -0.092 119.727 119.914 -0.158 0.000 3.126 326 V HA 0.910 5.019 4.120 -0.017 0.000 0.314 326 V C -0.573 175.493 176.094 -0.047 0.000 1.138 326 V CA -0.856 61.402 62.300 -0.070 0.000 1.034 326 V CB 1.279 33.083 31.823 -0.030 0.000 1.075 326 V HN 0.898 nan 8.190 nan 0.000 0.442 327 A N 3.183 125.996 122.820 -0.012 0.000 2.440 327 A HA 0.592 4.902 4.320 -0.017 0.000 0.251 327 A C 0.281 177.887 177.584 0.036 0.000 1.089 327 A CA -0.438 51.590 52.037 -0.015 0.000 0.779 327 A CB -0.002 18.976 19.000 -0.038 0.000 1.022 327 A HN 0.843 nan 8.150 nan 0.000 0.492 328 M N 2.300 121.911 119.600 0.018 0.000 2.238 328 M HA 0.238 4.708 4.480 -0.017 0.000 0.347 328 M C 0.786 177.039 176.300 -0.078 0.000 1.173 328 M CA 0.531 55.860 55.300 0.047 0.000 1.147 328 M CB 0.599 33.204 32.600 0.009 0.000 1.547 328 M HN 0.944 nan 8.290 nan 0.000 0.455 329 T N -1.088 113.357 114.554 -0.182 0.000 2.926 329 T HA 0.445 4.784 4.350 -0.017 0.000 0.289 329 T C 0.785 175.320 174.700 -0.275 0.000 1.054 329 T CA -0.818 61.094 62.100 -0.313 0.000 1.015 329 T CB 1.742 70.275 68.868 -0.560 0.000 1.167 329 T HN 0.535 nan 8.240 nan 0.000 0.526 330 E N 0.122 120.176 120.200 -0.243 0.000 2.204 330 E HA -0.077 4.263 4.350 -0.017 0.000 0.194 330 E C 2.036 178.500 176.600 -0.227 0.000 0.989 330 E CA 0.680 56.961 56.400 -0.199 0.000 0.824 330 E CB -0.173 29.438 29.700 -0.147 0.000 0.756 330 E HN 0.680 nan 8.360 nan 0.000 0.477 331 R N -0.193 120.106 120.500 -0.335 0.000 2.066 331 R HA -0.151 4.178 4.340 -0.017 0.000 0.232 331 R C 2.022 177.924 176.300 -0.663 0.000 1.131 331 R CA 1.142 56.987 56.100 -0.425 0.000 0.955 331 R CB -0.129 29.889 30.300 -0.471 0.000 0.851 331 R HN 0.116 nan 8.270 nan 0.000 0.432 332 Y N 0.384 120.268 120.300 -0.693 0.000 2.293 332 Y HA -0.102 4.438 4.550 -0.017 0.000 0.291 332 Y C 2.397 178.139 175.900 -0.264 0.000 1.137 332 Y CA 1.081 58.772 58.100 -0.682 0.000 1.202 332 Y CB -0.616 37.616 38.460 -0.380 0.000 0.990 332 Y HN 0.123 nan 8.280 nan 0.000 0.537 333 R N -0.074 120.384 120.500 -0.070 0.000 2.092 333 R HA -0.131 4.198 4.340 -0.017 0.000 0.231 333 R C 2.132 178.465 176.300 0.056 0.000 1.119 333 R CA 0.858 56.925 56.100 -0.056 0.000 0.970 333 R CB -0.463 29.692 30.300 -0.242 0.000 0.864 333 R HN 0.284 nan 8.270 nan 0.000 0.440 334 L N 0.230 121.477 121.223 0.041 0.000 2.046 334 L HA -0.147 4.183 4.340 -0.017 0.000 0.208 334 L C 1.577 178.674 176.870 0.378 0.000 1.077 334 L CA 1.614 56.548 54.840 0.158 0.000 0.747 334 L CB -0.587 41.555 42.059 0.139 0.000 0.896 334 L HN 0.245 nan 8.230 nan 0.000 0.432 335 W N -0.959 120.498 121.300 0.260 0.000 2.315 335 W HA -0.213 4.437 4.660 -0.016 0.000 0.323 335 W C 2.795 179.502 176.519 0.313 0.000 1.233 335 W CA 1.525 59.093 57.345 0.372 0.000 1.267 335 W CB -1.604 28.014 29.460 0.264 0.000 1.160 335 W HN 0.089 nan 8.180 nan 0.000 0.474 336 V N 0.683 120.900 119.914 0.505 0.000 2.379 336 V HA -0.222 3.888 4.120 -0.017 0.000 0.245 336 V C 1.927 178.206 176.094 0.308 0.000 1.044 336 V CA 2.433 64.962 62.300 0.381 0.000 1.036 336 V CB -0.626 31.418 31.823 0.368 0.000 0.664 336 V HN -0.084 nan 8.190 nan 0.000 0.453 337 D N -0.120 120.459 120.400 0.300 0.000 2.123 337 D HA -0.130 4.500 4.640 -0.017 0.000 0.196 337 D C 2.447 178.836 176.300 0.149 0.000 0.992 337 D CA 1.772 55.906 54.000 0.223 0.000 0.833 337 D CB -0.260 40.648 40.800 0.181 0.000 0.954 337 D HN 0.448 nan 8.370 nan 0.000 0.455 338 S N -0.273 115.513 115.700 0.143 0.000 2.356 338 S HA -0.153 4.307 4.470 -0.017 0.000 0.223 338 S C 2.307 176.918 174.600 0.019 0.000 1.032 338 S CA 0.846 59.068 58.200 0.036 0.000 1.005 338 S CB -0.405 62.769 63.200 -0.043 0.000 0.867 338 S HN 0.383 nan 8.310 nan 0.000 0.449 339 C N 2.057 121.423 119.300 0.111 0.000 2.425 339 C HA -0.040 4.409 4.460 -0.017 0.000 0.277 339 C C 3.162 178.221 174.990 0.115 0.000 1.280 339 C CA 1.058 60.146 59.018 0.116 0.000 1.744 339 C CB -1.517 26.354 27.740 0.218 0.000 1.989 339 C HN 0.774 nan 8.230 nan 0.000 0.491 340 S N 0.943 116.723 115.700 0.133 0.000 2.500 340 S HA -0.133 4.327 4.470 -0.017 0.000 0.239 340 S C 1.287 175.945 174.600 0.097 0.000 0.989 340 S CA 1.238 59.513 58.200 0.125 0.000 0.951 340 S CB -0.664 62.608 63.200 0.121 0.000 0.759 340 S HN 0.747 nan 8.310 nan 0.000 0.523 341 E N 1.113 121.346 120.200 0.055 0.000 2.371 341 E HA 0.103 4.443 4.350 -0.017 0.000 0.194 341 E C 0.988 177.590 176.600 0.004 0.000 1.012 341 E CA 0.232 56.649 56.400 0.029 0.000 0.860 341 E CB -0.152 29.547 29.700 -0.002 0.000 0.811 341 E HN 0.839 nan 8.360 nan 0.000 0.502 342 M N -0.716 118.855 119.600 -0.047 0.000 2.226 342 M HA 0.142 4.612 4.480 -0.017 0.000 0.324 342 M C -0.606 175.681 176.300 -0.022 0.000 1.112 342 M CA -0.202 54.962 55.300 -0.226 0.000 1.176 342 M CB 0.094 32.356 32.600 -0.563 0.000 1.430 342 M HN -0.085 nan 8.290 nan 0.000 0.462 343 F N 0.857 120.930 119.950 0.204 0.000 3.048 343 F HA -0.121 4.397 4.527 -0.015 0.000 0.269 343 F C 1.289 177.298 175.800 0.350 0.000 0.960 343 F CA 1.456 59.664 58.000 0.346 0.000 0.909 343 F CB -2.661 36.551 39.000 0.353 0.000 0.837 343 F HN 1.112 nan 8.300 nan 0.000 0.768 344 G N -1.627 107.362 108.800 0.315 0.000 2.184 344 G HA2 0.273 4.223 3.960 -0.017 0.000 0.264 344 G HA3 0.273 4.223 3.960 -0.017 0.000 0.264 344 G C 0.946 175.944 174.900 0.164 0.000 0.975 344 G CA 0.734 45.947 45.100 0.187 0.000 0.642 344 G HN 2.452 nan 8.290 nan 0.000 0.536 345 G N -1.274 107.643 108.800 0.195 0.000 3.187 345 G HA2 0.349 4.299 3.960 -0.017 0.000 0.682 345 G HA3 0.349 4.299 3.960 -0.017 0.000 0.682 345 G C -0.643 174.365 174.900 0.180 0.000 1.266 345 G CA -0.344 44.849 45.100 0.154 0.000 0.902 345 G HN 1.170 nan 8.290 nan 0.000 0.589 346 L N 2.813 124.130 121.223 0.156 0.000 2.276 346 L HA 0.394 4.724 4.340 -0.017 0.000 0.286 346 L C 0.674 177.595 176.870 0.085 0.000 1.024 346 L CA -1.057 53.863 54.840 0.133 0.000 0.826 346 L CB 1.382 43.525 42.059 0.139 0.000 1.211 346 L HN 0.571 nan 8.230 nan 0.000 0.422 347 D N 2.967 123.411 120.400 0.073 0.000 2.144 347 D HA 0.051 4.681 4.640 -0.017 0.000 0.200 347 D C 0.544 176.856 176.300 0.019 0.000 0.978 347 D CA 1.597 55.628 54.000 0.051 0.000 0.833 347 D CB 0.613 41.454 40.800 0.069 0.000 0.961 347 D HN 0.351 nan 8.370 nan 0.000 0.470 348 I N 0.645 121.223 120.570 0.015 0.000 2.436 348 I HA 0.262 4.421 4.170 -0.017 0.000 0.289 348 I C -0.208 175.904 176.117 -0.007 0.000 1.010 348 I CA -0.573 60.725 61.300 -0.003 0.000 1.098 348 I CB 2.246 40.245 38.000 -0.002 0.000 1.266 348 I HN 0.087 nan 8.210 nan 0.000 0.434 349 C N 3.645 122.952 119.300 0.013 0.000 3.306 349 C HA 0.997 5.447 4.460 -0.017 0.000 0.335 349 C C -1.041 174.001 174.990 0.086 0.000 1.382 349 C CA -0.631 58.414 59.018 0.045 0.000 1.254 349 C CB 1.079 28.871 27.740 0.086 0.000 1.555 349 C HN 1.055 nan 8.230 nan 0.000 0.463 350 A N 0.229 123.126 122.820 0.128 0.000 2.572 350 A HA 0.898 5.207 4.320 -0.017 0.000 0.295 350 A C -1.375 176.321 177.584 0.187 0.000 1.072 350 A CA -0.215 51.914 52.037 0.154 0.000 0.691 350 A CB 1.578 20.659 19.000 0.136 0.000 1.291 350 A HN 2.486 nan 8.150 nan 0.000 0.404 351 V N 1.293 121.325 119.914 0.196 0.000 2.656 351 V HA 0.761 4.871 4.120 -0.017 0.000 0.307 351 V C -0.583 175.596 176.094 0.142 0.000 1.051 351 V CA -0.591 61.814 62.300 0.174 0.000 0.893 351 V CB 1.617 33.563 31.823 0.204 0.000 0.999 351 V HN 0.991 nan 8.190 nan 0.000 0.426 352 K N 5.224 125.678 120.400 0.090 0.000 2.292 352 K HA 0.878 5.188 4.320 -0.017 0.000 0.257 352 K C -0.714 175.897 176.600 0.019 0.000 0.940 352 K CA -0.250 56.087 56.287 0.085 0.000 0.811 352 K CB 1.868 34.430 32.500 0.104 0.000 1.120 352 K HN 0.952 nan 8.250 nan 0.000 0.428 353 A N 2.602 125.452 122.820 0.050 0.000 2.386 353 A HA 0.676 4.986 4.320 -0.017 0.000 0.308 353 A C -0.847 176.808 177.584 0.118 0.000 1.128 353 A CA -0.768 51.283 52.037 0.024 0.000 0.789 353 A CB 1.304 20.297 19.000 -0.012 0.000 1.325 353 A HN 0.561 nan 8.150 nan 0.000 0.437 354 V N -0.992 118.993 119.914 0.118 0.000 2.630 354 V HA 0.691 4.801 4.120 -0.017 0.000 0.305 354 V C -0.404 175.795 176.094 0.175 0.000 1.046 354 V CA -0.534 61.841 62.300 0.125 0.000 0.934 354 V CB 1.291 33.135 31.823 0.035 0.000 1.003 354 V HN 0.990 nan 8.190 nan 0.000 0.451 355 H N 2.669 121.729 119.070 -0.017 0.000 2.685 355 H HA 0.619 5.164 4.556 -0.018 0.000 0.307 355 H C 0.390 175.626 175.328 -0.153 0.000 1.017 355 H CA 0.314 56.317 56.048 -0.075 0.000 1.237 355 H CB 1.089 30.718 29.762 -0.221 0.000 1.409 355 H HN 1.154 nan 8.280 nan 0.000 0.488 356 S N 3.327 118.868 115.700 -0.266 0.000 2.589 356 S HA 0.041 4.501 4.470 -0.017 0.000 0.265 356 S C 1.186 175.670 174.600 -0.193 0.000 1.342 356 S CA -0.586 57.511 58.200 -0.173 0.000 1.005 356 S CB 1.165 64.339 63.200 -0.044 0.000 0.909 356 S HN 0.829 nan 8.310 nan 0.000 0.555 357 K N 0.692 121.041 120.400 -0.085 0.000 2.211 357 K HA -0.154 4.156 4.320 -0.017 0.000 0.204 357 K C 1.332 177.918 176.600 -0.023 0.000 1.047 357 K CA 1.783 58.055 56.287 -0.025 0.000 0.935 357 K CB -0.470 32.033 32.500 0.005 0.000 0.728 357 K HN 0.905 nan 8.250 nan 0.000 0.452 358 D N -1.048 119.325 120.400 -0.045 0.000 2.363 358 D HA -0.017 4.613 4.640 -0.017 0.000 0.226 358 D C 1.050 177.315 176.300 -0.058 0.000 1.020 358 D CA 0.871 54.854 54.000 -0.029 0.000 0.892 358 D CB 0.336 41.130 40.800 -0.010 0.000 0.900 358 D HN 0.255 nan 8.370 nan 0.000 0.531 359 G N -0.366 108.337 108.800 -0.162 0.000 2.195 359 G HA2 -0.280 3.669 3.960 -0.017 0.000 0.224 359 G HA3 -0.280 3.669 3.960 -0.017 0.000 0.224 359 G C 0.221 174.935 174.900 -0.309 0.000 0.990 359 G CA -0.249 44.737 45.100 -0.190 0.000 0.639 359 G HN 0.424 nan 8.290 nan 0.000 0.514 360 R N 1.366 121.696 120.500 -0.283 0.000 2.357 360 R HA 0.512 4.842 4.340 -0.017 0.000 0.296 360 R C -0.664 175.444 176.300 -0.319 0.000 1.052 360 R CA -0.527 55.412 56.100 -0.269 0.000 0.988 360 R CB 0.746 30.881 30.300 -0.275 0.000 1.025 360 R HN 0.172 nan 8.270 nan 0.000 0.469 361 D N 1.913 122.180 120.400 -0.220 0.000 2.225 361 D HA 0.179 4.809 4.640 -0.017 0.000 0.249 361 D C -0.701 175.339 176.300 -0.434 0.000 1.052 361 D CA 0.172 54.126 54.000 -0.078 0.000 0.909 361 D CB 1.084 42.037 40.800 0.254 0.000 1.186 361 D HN 0.377 nan 8.370 nan 0.000 0.431 362 Y N 0.393 120.623 120.300 -0.116 0.000 2.331 362 Y HA 0.346 4.886 4.550 -0.017 0.000 0.326 362 Y C 0.271 176.016 175.900 -0.259 0.000 1.020 362 Y CA -0.842 57.141 58.100 -0.195 0.000 1.136 362 Y CB 1.177 39.546 38.460 -0.153 0.000 1.157 362 Y HN 0.120 nan 8.280 nan 0.000 0.444 363 I N 5.357 125.724 120.570 -0.339 0.000 2.533 363 I HA 0.047 4.207 4.170 -0.017 0.000 0.284 363 I C 1.110 177.130 176.117 -0.160 0.000 1.109 363 I CA 0.556 61.604 61.300 -0.420 0.000 1.412 363 I CB 0.679 38.159 38.000 -0.866 0.000 1.396 363 I HN 0.737 nan 8.210 nan 0.000 0.543 364 I N 2.017 122.568 120.570 -0.031 0.000 4.323 364 I HA 0.439 4.598 4.170 -0.017 0.000 0.328 364 I C 0.477 176.729 176.117 0.225 0.000 1.310 364 I CA 0.062 61.438 61.300 0.126 0.000 1.186 364 I CB 0.475 38.538 38.000 0.105 0.000 1.130 364 I HN 0.576 nan 8.210 nan 0.000 0.411 365 E N 0.515 120.792 120.200 0.128 0.000 2.390 365 E HA 0.574 4.914 4.350 -0.017 0.000 0.280 365 E C -1.935 174.751 176.600 0.144 0.000 0.992 365 E CA -0.743 55.763 56.400 0.177 0.000 0.790 365 E CB 3.468 33.274 29.700 0.178 0.000 1.248 365 E HN -0.036 nan 8.360 nan 0.000 0.447 366 V N 3.756 123.797 119.914 0.213 0.000 2.876 366 V HA 0.687 4.797 4.120 -0.017 0.000 0.312 366 V C -1.121 175.233 176.094 0.433 0.000 1.085 366 V CA -0.434 62.035 62.300 0.281 0.000 0.945 366 V CB 1.854 33.843 31.823 0.278 0.000 1.017 366 V HN 0.811 nan 8.190 nan 0.000 0.428 367 M N 4.488 124.306 119.600 0.364 0.000 2.619 367 M HA 0.566 5.036 4.480 -0.017 0.000 0.297 367 M C -0.967 175.350 176.300 0.029 0.000 1.229 367 M CA -0.634 54.836 55.300 0.282 0.000 0.860 367 M CB 2.154 34.876 32.600 0.203 0.000 1.741 367 M HN 0.899 nan 8.290 nan 0.000 0.462 368 D N -0.562 119.705 120.400 -0.221 0.000 2.602 368 D HA 0.288 4.918 4.640 -0.017 0.000 0.228 368 D C 0.770 176.983 176.300 -0.145 0.000 1.202 368 D CA -0.115 53.630 54.000 -0.425 0.000 1.084 368 D CB -0.366 39.796 40.800 -1.063 0.000 1.204 368 D HN 0.550 nan 8.370 nan 0.000 0.629 369 S N -0.971 114.656 115.700 -0.121 0.000 2.515 369 S HA -0.091 4.368 4.470 -0.017 0.000 0.231 369 S C 1.556 176.140 174.600 -0.027 0.000 0.987 369 S CA 0.905 59.079 58.200 -0.044 0.000 0.936 369 S CB -0.858 62.326 63.200 -0.028 0.000 0.766 369 S HN 0.523 nan 8.310 nan 0.000 0.528 370 S N 1.883 117.573 115.700 -0.018 0.000 2.605 370 S HA 0.284 4.743 4.470 -0.017 0.000 0.217 370 S C 0.837 175.405 174.600 -0.054 0.000 0.958 370 S CA -0.639 57.526 58.200 -0.059 0.000 0.919 370 S CB -0.923 62.247 63.200 -0.050 0.000 0.780 370 S HN 0.748 nan 8.310 nan 0.000 0.507 371 M N 0.844 120.464 119.600 0.034 0.000 2.248 371 M HA 0.269 4.738 4.480 -0.017 0.000 0.343 371 M C -2.719 173.597 176.300 0.026 0.000 1.243 371 M CA -0.946 54.398 55.300 0.073 0.000 1.025 371 M CB -0.783 31.861 32.600 0.073 0.000 1.759 371 M HN -0.155 nan 8.290 nan 0.000 0.452 372 P HA 0.165 nan 4.420 nan 0.000 0.267 372 P C -1.019 176.278 177.300 -0.004 0.000 1.200 372 P CA 0.016 63.119 63.100 0.005 0.000 0.772 372 P CB 0.447 32.158 31.700 0.018 0.000 0.855 373 L N 3.856 125.064 121.223 -0.024 0.000 2.275 373 L HA 0.528 4.858 4.340 -0.017 0.000 0.288 373 L C 0.593 177.408 176.870 -0.091 0.000 1.046 373 L CA -0.560 54.256 54.840 -0.040 0.000 0.805 373 L CB 0.300 42.339 42.059 -0.034 0.000 1.193 373 L HN 0.351 nan 8.230 nan 0.000 0.426 374 I N -0.322 120.150 120.570 -0.163 0.000 3.002 374 I HA 0.975 5.134 4.170 -0.017 0.000 0.310 374 I C 0.492 176.314 176.117 -0.492 0.000 1.087 374 I CA -0.527 60.597 61.300 -0.294 0.000 1.017 374 I CB 2.048 39.855 38.000 -0.322 0.000 1.226 374 I HN 0.689 nan 8.210 nan 0.000 0.443 375 G N 3.254 111.774 108.800 -0.467 0.000 2.598 375 G HA2 -0.256 3.694 3.960 -0.017 0.000 0.244 375 G HA3 -0.256 3.694 3.960 -0.017 0.000 0.244 375 G C 0.271 175.047 174.900 -0.207 0.000 1.302 375 G CA 0.424 45.264 45.100 -0.433 0.000 0.903 375 G HN 1.323 nan 8.290 nan 0.000 0.575 376 E N -1.052 119.048 120.200 -0.167 0.000 2.478 376 E HA 0.124 4.463 4.350 -0.017 0.000 0.194 376 E C 1.143 177.525 176.600 -0.364 0.000 1.045 376 E CA 1.569 57.793 56.400 -0.292 0.000 0.868 376 E CB -0.138 29.327 29.700 -0.392 0.000 0.885 376 E HN 0.803 nan 8.360 nan 0.000 0.505 377 H N -0.430 118.690 119.070 0.083 0.000 2.492 377 H HA 0.426 4.972 4.556 -0.017 0.000 0.264 377 H C 1.402 176.739 175.328 0.015 0.000 1.150 377 H CA -0.190 55.896 56.048 0.063 0.000 0.962 377 H CB 0.642 30.470 29.762 0.109 0.000 1.766 377 H HN 0.155 nan 8.280 nan 0.000 0.589 378 V N 0.511 120.452 119.914 0.044 0.000 2.332 378 V HA -0.229 3.881 4.120 -0.017 0.000 0.248 378 V C 2.268 178.328 176.094 -0.057 0.000 1.055 378 V CA 1.714 64.002 62.300 -0.020 0.000 1.038 378 V CB 0.068 31.858 31.823 -0.055 0.000 0.651 378 V HN 0.368 nan 8.190 nan 0.000 0.450 379 E N -0.114 120.075 120.200 -0.019 0.000 2.106 379 E HA -0.230 4.110 4.350 -0.017 0.000 0.192 379 E C 2.204 178.782 176.600 -0.036 0.000 0.984 379 E CA 1.298 57.692 56.400 -0.010 0.000 0.806 379 E CB -0.211 29.526 29.700 0.062 0.000 0.750 379 E HN 0.778 nan 8.360 nan 0.000 0.458 380 E N 0.772 120.982 120.200 0.018 0.000 2.072 380 E HA -0.187 4.153 4.350 -0.017 0.000 0.191 380 E C 1.244 177.812 176.600 -0.053 0.000 0.985 380 E CA 1.147 57.547 56.400 0.000 0.000 0.801 380 E CB 0.159 29.879 29.700 0.033 0.000 0.750 380 E HN 0.060 nan 8.360 nan 0.000 0.452 381 D N 0.318 120.694 120.400 -0.040 0.000 2.117 381 D HA -0.127 4.503 4.640 -0.017 0.000 0.197 381 D C 2.051 178.274 176.300 -0.127 0.000 0.987 381 D CA 0.862 54.832 54.000 -0.050 0.000 0.829 381 D CB -0.198 40.602 40.800 0.001 0.000 0.961 381 D HN 0.168 nan 8.370 nan 0.000 0.460 382 R N 0.138 120.457 120.500 -0.302 0.000 2.120 382 R HA -0.142 4.188 4.340 -0.017 0.000 0.234 382 R C 2.178 178.134 176.300 -0.573 0.000 1.123 382 R CA 0.944 56.686 56.100 -0.597 0.000 0.975 382 R CB -0.138 29.255 30.300 -1.513 0.000 0.866 382 R HN 0.141 nan 8.270 nan 0.000 0.446 383 Q N 1.050 120.594 119.800 -0.426 0.000 2.123 383 Q HA -0.037 4.293 4.340 -0.017 0.000 0.199 383 Q C 1.961 177.883 176.000 -0.131 0.000 0.966 383 Q CA 1.233 56.916 55.803 -0.199 0.000 0.845 383 Q CB -0.099 28.609 28.738 -0.049 0.000 0.907 383 Q HN 0.297 nan 8.270 nan 0.000 0.439 384 L N -0.637 120.527 121.223 -0.099 0.000 2.046 384 L HA -0.186 4.144 4.340 -0.017 0.000 0.208 384 L C 2.470 179.311 176.870 -0.049 0.000 1.077 384 L CA 1.318 56.120 54.840 -0.064 0.000 0.747 384 L CB -0.436 41.592 42.059 -0.051 0.000 0.896 384 L HN 0.325 nan 8.230 nan 0.000 0.432 385 M N -0.670 118.915 119.600 -0.025 0.000 2.080 385 M HA -0.243 4.226 4.480 -0.017 0.000 0.260 385 M C 2.518 178.822 176.300 0.008 0.000 1.068 385 M CA 2.051 57.368 55.300 0.028 0.000 1.109 385 M CB -0.527 32.151 32.600 0.130 0.000 1.342 385 M HN 0.354 nan 8.290 nan 0.000 0.405 386 A N 0.231 123.006 122.820 -0.074 0.000 1.902 386 A HA -0.190 4.120 4.320 -0.017 0.000 0.217 386 A C 1.677 179.119 177.584 -0.238 0.000 1.181 386 A CA 2.037 53.834 52.037 -0.398 0.000 0.623 386 A CB -0.764 17.683 19.000 -0.922 0.000 0.818 386 A HN 0.395 nan 8.150 nan 0.000 0.443 387 D N -0.410 119.898 120.400 -0.152 0.000 2.104 387 D HA -0.154 4.476 4.640 -0.017 0.000 0.194 387 D C 1.810 178.090 176.300 -0.034 0.000 0.994 387 D CA 1.359 55.313 54.000 -0.075 0.000 0.830 387 D CB -0.439 40.327 40.800 -0.057 0.000 0.959 387 D HN 0.345 nan 8.370 nan 0.000 0.452 388 L N 0.423 121.633 121.223 -0.023 0.000 2.046 388 L HA -0.130 4.199 4.340 -0.017 0.000 0.208 388 L C 2.234 179.102 176.870 -0.003 0.000 1.077 388 L CA 1.239 56.079 54.840 -0.001 0.000 0.747 388 L CB -0.418 41.648 42.059 0.012 0.000 0.896 388 L HN -0.107 nan 8.230 nan 0.000 0.432 389 V N -1.135 118.782 119.914 0.006 0.000 2.287 389 V HA -0.294 3.816 4.120 -0.017 0.000 0.248 389 V C 2.477 178.448 176.094 -0.205 0.000 1.053 389 V CA 1.763 64.015 62.300 -0.081 0.000 1.027 389 V CB -0.557 31.319 31.823 0.089 0.000 0.646 389 V HN 0.352 nan 8.190 nan 0.000 0.447 390 V N -0.520 119.379 119.914 -0.025 0.000 2.427 390 V HA -0.240 3.870 4.120 -0.017 0.000 0.248 390 V C 2.640 178.693 176.094 -0.068 0.000 1.051 390 V CA 2.221 64.501 62.300 -0.033 0.000 1.048 390 V CB -0.677 31.183 31.823 0.061 0.000 0.666 390 V HN 0.613 nan 8.190 nan 0.000 0.456 391 S N -0.415 115.259 115.700 -0.043 0.000 2.356 391 S HA -0.224 4.236 4.470 -0.017 0.000 0.223 391 S C 2.162 176.746 174.600 -0.027 0.000 1.032 391 S CA 1.446 59.633 58.200 -0.023 0.000 1.005 391 S CB -0.185 63.012 63.200 -0.005 0.000 0.867 391 S HN 0.476 nan 8.310 nan 0.000 0.449 392 K N 0.852 121.225 120.400 -0.044 0.000 2.057 392 K HA 0.004 4.314 4.320 -0.017 0.000 0.207 392 K C 2.191 178.771 176.600 -0.033 0.000 1.049 392 K CA 1.340 57.634 56.287 0.012 0.000 0.931 392 K CB -0.679 31.900 32.500 0.131 0.000 0.714 392 K HN 0.493 nan 8.250 nan 0.000 0.440 393 M N 0.724 120.168 119.600 -0.260 0.000 2.108 393 M HA -0.144 4.325 4.480 -0.017 0.000 0.261 393 M C 2.115 178.390 176.300 -0.042 0.000 1.066 393 M CA 1.501 56.678 55.300 -0.204 0.000 1.107 393 M CB -0.282 32.117 32.600 -0.335 0.000 1.356 393 M HN -0.025 nan 8.290 nan 0.000 0.406 394 S N 0.031 115.707 115.700 -0.039 0.000 2.447 394 S HA -0.134 4.325 4.470 -0.017 0.000 0.233 394 S C 1.662 176.272 174.600 0.017 0.000 1.006 394 S CA 0.950 59.148 58.200 -0.004 0.000 0.957 394 S CB -0.264 62.933 63.200 -0.005 0.000 0.773 394 S HN 0.533 nan 8.310 nan 0.000 0.507 395 Q N 0.219 120.035 119.800 0.028 0.000 2.451 395 Q HA 0.194 4.524 4.340 -0.017 0.000 0.206 395 Q C 0.056 176.089 176.000 0.055 0.000 0.947 395 Q CA 0.221 56.049 55.803 0.042 0.000 0.937 395 Q CB -0.051 28.717 28.738 0.050 0.000 1.025 395 Q HN 0.485 nan 8.270 nan 0.000 0.511 396 L N 1.412 122.676 121.223 0.067 0.000 2.439 396 L HA 0.260 4.590 4.340 -0.017 0.000 0.261 396 L C -1.708 175.193 176.870 0.051 0.000 1.153 396 L CA -2.023 52.861 54.840 0.074 0.000 0.808 396 L CB -0.286 41.839 42.059 0.110 0.000 1.126 396 L HN -0.020 nan 8.230 nan 0.000 0.460 397 P HA 0.000 nan 4.420 nan 0.000 0.216 397 P CA 0.000 63.121 63.100 0.035 0.000 0.800 397 P CB 0.000 31.719 31.700 0.031 0.000 0.726