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 2z4s_1_A DATA FIRST_RESID 96 DATA SEQUENCE TPLNPDYTFE NFVVGPGNSF AYHAALEVAK HPGRYNPLFI YGGVGLGKTH DATA SEQUENCE LLQSIGNYVV QNEPDLRVMY ITSEKFLNDL VDSMKEGKLN EFREKYRKKV DATA SEQUENCE DILLIDDVQF LIGKTGVQTE LFHTFNELHD SGKQIVICSD REPQKLSEFQ DATA SEQUENCE DRLVSRFQMG LVAKLEPPDE ETRKSIARKM LEIEHGELPE EVLNFVAENV DATA SEQUENCE DDNLRRLRGA IIKLLVYKET TGKEVDLKEA ILLLKDFIKP 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 96 T HA 0.000 nan 4.350 nan 0.000 0.228 96 T C 0.000 174.702 174.700 0.003 0.000 1.109 96 T CA 0.000 62.105 62.100 0.008 0.000 1.349 96 T CB 0.000 68.865 68.868 -0.005 0.000 0.612 97 P HA 0.493 nan 4.420 nan 0.000 0.202 97 P C -0.229 177.056 177.300 -0.026 0.000 1.869 97 P CA -0.401 62.699 63.100 -0.000 0.000 1.017 97 P CB 0.316 32.026 31.700 0.017 0.000 1.848 98 L N 1.196 122.383 121.223 -0.060 0.000 2.436 98 L HA 0.236 4.578 4.340 0.003 0.000 0.265 98 L C 0.992 177.766 176.870 -0.159 0.000 1.168 98 L CA -0.553 54.206 54.840 -0.134 0.000 0.815 98 L CB 0.321 42.305 42.059 -0.124 0.000 1.109 98 L HN 0.168 nan 8.230 nan 0.000 0.462 99 N N 2.314 120.875 118.700 -0.231 0.000 2.408 99 N HA 0.168 4.910 4.740 0.003 0.000 0.257 99 N C -1.915 173.396 175.510 -0.332 0.000 1.064 99 N CA -1.973 50.867 53.050 -0.350 0.000 0.952 99 N CB 1.394 39.473 38.487 -0.680 0.000 1.093 99 N HN 0.193 nan 8.380 nan 0.000 0.490 100 P HA -0.150 nan 4.420 nan 0.000 0.217 100 P C 0.322 177.510 177.300 -0.186 0.000 1.151 100 P CA 1.218 64.219 63.100 -0.166 0.000 0.849 100 P CB 0.362 31.988 31.700 -0.125 0.000 0.787 101 D N -1.772 118.440 120.400 -0.313 0.000 2.144 101 D HA -0.134 4.508 4.640 0.003 0.000 0.200 101 D C 0.686 176.841 176.300 -0.243 0.000 0.978 101 D CA 0.848 54.676 54.000 -0.286 0.000 0.833 101 D CB -0.886 39.682 40.800 -0.386 0.000 0.961 101 D HN 0.356 nan 8.370 nan 0.000 0.470 102 Y N 1.583 121.638 120.300 -0.408 0.000 2.517 102 Y HA 0.111 4.663 4.550 0.003 0.000 0.341 102 Y C 0.918 176.696 175.900 -0.202 0.000 1.247 102 Y CA -0.602 57.163 58.100 -0.558 0.000 1.774 102 Y CB -0.673 37.535 38.460 -0.421 0.000 1.641 102 Y HN -0.126 nan 8.280 nan 0.000 0.457 103 T N -3.197 111.458 114.554 0.167 0.000 2.901 103 T HA 0.344 4.696 4.350 0.003 0.000 0.293 103 T C 0.458 175.288 174.700 0.217 0.000 1.084 103 T CA -0.819 61.338 62.100 0.095 0.000 1.008 103 T CB 0.810 69.750 68.868 0.121 0.000 1.170 103 T HN 0.306 nan 8.240 nan 0.000 0.509 104 F N 0.558 120.626 119.950 0.197 0.000 2.186 104 F HA 0.030 4.559 4.527 0.004 0.000 0.299 104 F C 2.429 178.406 175.800 0.295 0.000 1.090 104 F CA 1.006 59.127 58.000 0.202 0.000 1.307 104 F CB -0.318 38.684 39.000 0.003 0.000 1.019 104 F HN 0.610 nan 8.300 nan 0.000 0.489 105 E N 0.071 120.508 120.200 0.395 0.000 2.160 105 E HA -0.171 4.181 4.350 0.003 0.000 0.195 105 E C 1.107 177.847 176.600 0.233 0.000 0.991 105 E CA 1.055 57.617 56.400 0.270 0.000 0.810 105 E CB -0.288 29.531 29.700 0.199 0.000 0.742 105 E HN 0.289 nan 8.360 nan 0.000 0.466 106 N N -0.315 118.559 118.700 0.289 0.000 2.268 106 N HA 0.043 4.785 4.740 0.003 0.000 0.204 106 N C -0.882 174.795 175.510 0.278 0.000 1.124 106 N CA 0.049 53.253 53.050 0.257 0.000 0.838 106 N CB 0.184 38.823 38.487 0.255 0.000 0.994 106 N HN 0.058 nan 8.380 nan 0.000 0.489 107 F N 1.375 121.381 119.950 0.094 0.000 2.361 107 F HA 0.306 4.835 4.527 0.003 0.000 0.364 107 F C -0.018 175.693 175.800 -0.149 0.000 1.117 107 F CA -0.845 57.100 58.000 -0.093 0.000 1.071 107 F CB 0.900 39.853 39.000 -0.078 0.000 1.188 107 F HN -0.318 nan 8.300 nan 0.000 0.464 108 V N 7.149 126.806 119.914 -0.429 0.000 2.455 108 V HA 0.174 4.296 4.120 0.003 0.000 0.273 108 V C 0.089 175.957 176.094 -0.378 0.000 1.045 108 V CA -0.446 61.660 62.300 -0.324 0.000 0.976 108 V CB 0.932 32.588 31.823 -0.278 0.000 0.993 108 V HN 0.496 nan 8.190 nan 0.000 0.475 109 V N 4.467 124.217 119.914 -0.272 0.000 2.785 109 V HA 0.902 5.024 4.120 0.003 0.000 0.300 109 V C 0.754 176.774 176.094 -0.123 0.000 1.062 109 V CA 0.321 62.494 62.300 -0.212 0.000 1.029 109 V CB 1.449 33.072 31.823 -0.332 0.000 1.024 109 V HN 1.072 nan 8.190 nan 0.000 0.477 110 G N 1.964 110.733 108.800 -0.051 0.000 2.576 110 G HA2 0.498 4.460 3.960 0.003 0.000 0.290 110 G HA3 0.498 4.460 3.960 0.003 0.000 0.290 110 G C -2.384 172.525 174.900 0.015 0.000 1.442 110 G CA -0.321 44.761 45.100 -0.031 0.000 0.792 110 G HN 0.423 nan 8.290 nan 0.000 0.491 111 P HA -0.141 nan 4.420 nan 0.000 0.216 111 P C 1.753 179.078 177.300 0.041 0.000 1.154 111 P CA 2.062 65.179 63.100 0.029 0.000 0.865 111 P CB 0.024 31.730 31.700 0.011 0.000 0.789 112 G N -0.274 108.541 108.800 0.025 0.000 2.650 112 G HA2 -0.150 3.812 3.960 0.003 0.000 0.214 112 G HA3 -0.150 3.812 3.960 0.003 0.000 0.214 112 G C 1.047 175.979 174.900 0.054 0.000 1.136 112 G CA 0.554 45.671 45.100 0.027 0.000 0.789 112 G HN 0.593 nan 8.290 nan 0.000 0.536 113 N N -1.741 117.013 118.700 0.090 0.000 2.167 113 N HA 0.097 4.839 4.740 0.003 0.000 0.234 113 N C 1.385 177.019 175.510 0.207 0.000 1.312 113 N CA 0.473 53.618 53.050 0.158 0.000 0.861 113 N CB 0.300 38.935 38.487 0.248 0.000 1.217 113 N HN 0.039 nan 8.380 nan 0.000 0.504 114 S N 0.892 116.706 115.700 0.191 0.000 2.343 114 S HA -0.164 4.308 4.470 0.003 0.000 0.219 114 S C 1.482 176.310 174.600 0.381 0.000 1.033 114 S CA 0.944 59.299 58.200 0.259 0.000 1.014 114 S CB -0.508 62.849 63.200 0.261 0.000 0.915 114 S HN 0.402 nan 8.310 nan 0.000 0.435 115 F N 2.748 122.805 119.950 0.179 0.000 2.120 115 F HA -0.036 4.493 4.527 0.003 0.000 0.300 115 F C 2.369 178.222 175.800 0.089 0.000 1.095 115 F CA 1.151 59.236 58.000 0.142 0.000 1.249 115 F CB -1.256 37.780 39.000 0.059 0.000 0.995 115 F HN 0.288 nan 8.300 nan 0.000 0.480 116 A N -0.362 122.401 122.820 -0.096 0.000 1.865 116 A HA -0.297 4.025 4.320 0.003 0.000 0.217 116 A C 2.206 179.625 177.584 -0.274 0.000 1.191 116 A CA 1.830 53.718 52.037 -0.248 0.000 0.623 116 A CB -1.875 17.053 19.000 -0.120 0.000 0.826 116 A HN 0.604 nan 8.150 nan 0.000 0.444 117 Y N 0.349 120.459 120.300 -0.316 0.000 2.114 117 Y HA -0.321 4.231 4.550 0.003 0.000 0.282 117 Y C 2.557 178.188 175.900 -0.447 0.000 1.165 117 Y CA 2.482 60.311 58.100 -0.452 0.000 1.148 117 Y CB -0.416 37.797 38.460 -0.411 0.000 0.972 117 Y HN 0.512 nan 8.280 nan 0.000 0.504 118 H N -0.663 118.267 119.070 -0.233 0.000 2.395 118 H HA -0.020 4.538 4.556 0.003 0.000 0.299 118 H C 2.375 177.460 175.328 -0.403 0.000 1.070 118 H CA 1.083 56.940 56.048 -0.319 0.000 1.356 118 H CB -0.646 29.080 29.762 -0.060 0.000 1.401 118 H HN 0.520 nan 8.280 nan 0.000 0.524 119 A N 1.548 124.139 122.820 -0.382 0.000 1.865 119 A HA -0.173 4.149 4.320 0.003 0.000 0.217 119 A C 2.741 180.154 177.584 -0.284 0.000 1.191 119 A CA 2.064 53.850 52.037 -0.419 0.000 0.623 119 A CB -0.987 17.643 19.000 -0.617 0.000 0.826 119 A HN 0.434 nan 8.150 nan 0.000 0.444 120 A N -0.498 122.142 122.820 -0.299 0.000 1.883 120 A HA -0.120 4.202 4.320 0.003 0.000 0.217 120 A C 2.206 179.687 177.584 -0.170 0.000 1.186 120 A CA 1.728 53.668 52.037 -0.162 0.000 0.624 120 A CB -0.648 18.286 19.000 -0.109 0.000 0.822 120 A HN 0.546 nan 8.150 nan 0.000 0.444 121 L N -0.520 120.308 121.223 -0.658 0.000 2.056 121 L HA -0.158 4.184 4.340 0.003 0.000 0.207 121 L C 2.395 178.923 176.870 -0.571 0.000 1.078 121 L CA 2.819 56.957 54.840 -1.169 0.000 0.749 121 L CB -0.865 40.255 42.059 -1.565 0.000 0.901 121 L HN 0.550 nan 8.230 nan 0.000 0.433 122 E N -0.224 119.786 120.200 -0.317 0.000 2.051 122 E HA -0.181 4.171 4.350 0.003 0.000 0.192 122 E C 2.120 178.754 176.600 0.057 0.000 0.991 122 E CA 1.800 58.159 56.400 -0.068 0.000 0.799 122 E CB -0.343 29.366 29.700 0.014 0.000 0.748 122 E HN 0.306 nan 8.360 nan 0.000 0.449 123 V N 0.663 120.609 119.914 0.054 0.000 2.407 123 V HA -0.241 3.881 4.120 0.003 0.000 0.248 123 V C 2.279 178.419 176.094 0.076 0.000 1.055 123 V CA 1.780 64.157 62.300 0.128 0.000 1.049 123 V CB -0.800 31.075 31.823 0.087 0.000 0.662 123 V HN 0.457 nan 8.190 nan 0.000 0.455 124 A N -0.768 122.067 122.820 0.025 0.000 2.014 124 A HA -0.147 4.175 4.320 0.003 0.000 0.218 124 A C 2.263 179.945 177.584 0.165 0.000 1.163 124 A CA 1.380 53.490 52.037 0.122 0.000 0.652 124 A CB -0.271 18.839 19.000 0.182 0.000 0.808 124 A HN 0.536 nan 8.150 nan 0.000 0.449 125 K N -1.168 119.212 120.400 -0.033 0.000 2.243 125 K HA 0.022 4.344 4.320 0.003 0.000 0.201 125 K C -0.187 176.208 176.600 -0.342 0.000 1.051 125 K CA 0.620 56.834 56.287 -0.121 0.000 0.970 125 K CB 0.115 32.415 32.500 -0.334 0.000 0.755 125 K HN 0.491 nan 8.250 nan 0.000 0.465 126 H N 0.699 119.804 119.070 0.057 0.000 2.379 126 H HA 0.191 4.749 4.556 0.003 0.000 0.229 126 H C -2.618 172.700 175.328 -0.017 0.000 1.423 126 H CA -2.476 53.573 56.048 0.002 0.000 1.375 126 H CB 0.464 30.196 29.762 -0.049 0.000 1.592 126 H HN 0.052 nan 8.280 nan 0.000 0.507 127 P HA 0.068 nan 4.420 nan 0.000 0.262 127 P C 1.114 178.418 177.300 0.006 0.000 1.199 127 P CA 1.186 64.313 63.100 0.045 0.000 0.763 127 P CB 1.099 32.821 31.700 0.036 0.000 0.790 128 G N 4.358 113.142 108.800 -0.027 0.000 2.339 128 G HA2 -0.267 3.695 3.960 0.003 0.000 0.209 128 G HA3 -0.267 3.695 3.960 0.003 0.000 0.209 128 G C 1.263 176.087 174.900 -0.127 0.000 1.015 128 G CA 0.174 45.232 45.100 -0.069 0.000 0.635 128 G HN 0.586 nan 8.290 nan 0.000 0.499 129 R N 0.141 120.511 120.500 -0.216 0.000 2.193 129 R HA 0.096 4.438 4.340 0.003 0.000 0.229 129 R C 0.010 175.899 176.300 -0.685 0.000 1.110 129 R CA 1.374 57.161 56.100 -0.523 0.000 0.988 129 R CB -0.201 29.624 30.300 -0.792 0.000 0.871 129 R HN 0.501 nan 8.270 nan 0.000 0.458 130 Y N 0.002 120.310 120.300 0.013 0.000 2.541 130 Y HA 0.360 4.912 4.550 0.003 0.000 0.350 130 Y C -0.888 175.006 175.900 -0.011 0.000 1.075 130 Y CA -1.234 56.878 58.100 0.019 0.000 1.302 130 Y CB 0.891 39.371 38.460 0.033 0.000 1.094 130 Y HN -0.100 nan 8.280 nan 0.000 0.579 131 N N 5.158 123.886 118.700 0.047 0.000 2.424 131 N HA 0.443 5.185 4.740 0.003 0.000 0.271 131 N C -2.896 172.586 175.510 -0.046 0.000 0.985 131 N CA -1.773 51.202 53.050 -0.124 0.000 0.921 131 N CB 2.287 40.508 38.487 -0.442 0.000 1.149 131 N HN 0.241 nan 8.380 nan 0.000 0.492 132 P HA 0.387 nan 4.420 nan 0.000 0.309 132 P C -1.328 176.068 177.300 0.160 0.000 1.302 132 P CA -0.763 62.385 63.100 0.080 0.000 0.835 132 P CB 1.842 33.644 31.700 0.171 0.000 1.324 133 L N 0.484 121.782 121.223 0.126 0.000 2.322 133 L HA 0.600 4.942 4.340 0.003 0.000 0.281 133 L C -1.387 175.570 176.870 0.144 0.000 1.014 133 L CA -0.738 54.168 54.840 0.109 0.000 0.815 133 L CB 0.431 42.507 42.059 0.028 0.000 1.247 133 L HN 0.208 nan 8.230 nan 0.000 0.421 134 F N 6.510 126.475 119.950 0.025 0.000 2.532 134 F HA 0.583 5.112 4.527 0.003 0.000 0.365 134 F C -0.744 175.082 175.800 0.042 0.000 1.112 134 F CA -0.656 57.344 58.000 -0.001 0.000 1.082 134 F CB 0.637 39.639 39.000 0.004 0.000 1.319 134 F HN 0.370 nan 8.300 nan 0.000 0.457 135 I N 6.614 127.037 120.570 -0.245 0.000 2.440 135 I HA 0.305 4.477 4.170 0.003 0.000 0.294 135 I C -0.919 175.092 176.117 -0.177 0.000 0.995 135 I CA -0.884 60.333 61.300 -0.138 0.000 1.306 135 I CB 1.212 39.104 38.000 -0.180 0.000 1.407 135 I HN 0.589 nan 8.210 nan 0.000 0.501 136 Y N 3.404 123.634 120.300 -0.117 0.000 2.571 136 Y HA 0.890 5.442 4.550 0.003 0.000 0.341 136 Y C -0.573 175.324 175.900 -0.006 0.000 1.076 136 Y CA -0.866 57.189 58.100 -0.076 0.000 1.029 136 Y CB 1.819 40.346 38.460 0.111 0.000 1.308 136 Y HN 0.722 nan 8.280 nan 0.000 0.461 137 G N 0.316 109.115 108.800 -0.002 0.000 2.338 137 G HA2 0.471 4.433 3.960 0.003 0.000 0.295 137 G HA3 0.471 4.433 3.960 0.003 0.000 0.295 137 G C -0.491 174.422 174.900 0.022 0.000 1.461 137 G CA -0.266 44.792 45.100 -0.069 0.000 0.817 137 G HN 1.212 nan 8.290 nan 0.000 0.556 138 G N -1.332 107.480 108.800 0.020 0.000 2.593 138 G HA2 0.519 4.481 3.960 0.003 0.000 0.279 138 G HA3 0.519 4.481 3.960 0.003 0.000 0.279 138 G C 0.651 175.561 174.900 0.018 0.000 1.329 138 G CA 0.364 45.481 45.100 0.030 0.000 1.036 138 G HN 1.451 nan 8.290 nan 0.000 0.555 139 V N -0.127 119.799 119.914 0.020 0.000 2.924 139 V HA 0.478 4.600 4.120 0.003 0.000 0.305 139 V C 1.530 177.631 176.094 0.012 0.000 1.073 139 V CA 0.264 62.574 62.300 0.018 0.000 1.098 139 V CB 0.297 32.132 31.823 0.021 0.000 1.000 139 V HN 1.880 nan 8.190 nan 0.000 0.484 140 G N 2.969 111.777 108.800 0.014 0.000 2.372 140 G HA2 -0.213 3.749 3.960 0.003 0.000 0.290 140 G HA3 -0.213 3.749 3.960 0.003 0.000 0.290 140 G C -0.002 174.900 174.900 0.005 0.000 0.965 140 G CA 0.667 45.776 45.100 0.015 0.000 1.263 140 G HN 0.841 nan 8.290 nan 0.000 0.498 141 L N -0.757 120.468 121.223 0.003 0.000 3.386 141 L HA 0.412 4.754 4.340 0.003 0.000 0.307 141 L C 1.749 178.641 176.870 0.037 0.000 1.235 141 L CA 0.302 55.143 54.840 0.001 0.000 1.056 141 L CB 0.332 42.386 42.059 -0.009 0.000 1.453 141 L HN 1.089 nan 8.230 nan 0.000 0.615 142 G N 0.436 109.264 108.800 0.047 0.000 2.211 142 G HA2 -0.248 3.714 3.960 0.003 0.000 0.201 142 G HA3 -0.248 3.714 3.960 0.003 0.000 0.201 142 G C 0.994 175.903 174.900 0.016 0.000 0.997 142 G CA 0.243 45.424 45.100 0.134 0.000 0.652 142 G HN 0.240 nan 8.290 nan 0.000 0.500 143 K N 0.117 120.493 120.400 -0.041 0.000 2.001 143 K HA -0.110 4.212 4.320 0.003 0.000 0.214 143 K C 2.506 179.034 176.600 -0.121 0.000 1.050 143 K CA 2.049 58.281 56.287 -0.092 0.000 0.934 143 K CB -0.562 31.889 32.500 -0.082 0.000 0.718 143 K HN 0.339 nan 8.250 nan 0.000 0.443 144 T N 0.163 114.638 114.554 -0.133 0.000 2.708 144 T HA -0.201 4.151 4.350 0.003 0.000 0.266 144 T C 1.798 176.250 174.700 -0.413 0.000 1.037 144 T CA 1.584 63.566 62.100 -0.196 0.000 1.146 144 T CB -0.450 68.303 68.868 -0.193 0.000 0.865 144 T HN 0.434 nan 8.240 nan 0.000 0.435 145 H N -0.098 118.547 119.070 -0.709 0.000 2.352 145 H HA -0.059 4.499 4.556 0.003 0.000 0.299 145 H C 2.188 177.270 175.328 -0.410 0.000 1.097 145 H CA 0.796 56.352 56.048 -0.820 0.000 1.311 145 H CB -0.072 29.418 29.762 -0.454 0.000 1.377 145 H HN 0.084 nan 8.280 nan 0.000 0.504 146 L N 0.363 121.472 121.223 -0.189 0.000 2.027 146 L HA -0.127 4.215 4.340 0.003 0.000 0.206 146 L C 2.408 179.095 176.870 -0.304 0.000 1.074 146 L CA 1.135 55.757 54.840 -0.363 0.000 0.745 146 L CB -0.999 40.827 42.059 -0.389 0.000 0.898 146 L HN 0.379 nan 8.230 nan 0.000 0.433 147 L N -0.564 120.535 121.223 -0.207 0.000 2.042 147 L HA -0.248 4.094 4.340 0.003 0.000 0.210 147 L C 2.413 179.198 176.870 -0.142 0.000 1.076 147 L CA 1.831 56.594 54.840 -0.128 0.000 0.749 147 L CB -0.682 41.362 42.059 -0.026 0.000 0.893 147 L HN 0.406 nan 8.230 nan 0.000 0.432 148 Q N -1.360 118.312 119.800 -0.212 0.000 2.297 148 Q HA -0.089 4.253 4.340 0.003 0.000 0.204 148 Q C 2.146 178.020 176.000 -0.210 0.000 0.962 148 Q CA 1.192 56.852 55.803 -0.237 0.000 0.879 148 Q CB 0.049 28.641 28.738 -0.243 0.000 0.947 148 Q HN 0.568 nan 8.270 nan 0.000 0.462 149 S N 1.236 116.742 115.700 -0.322 0.000 2.348 149 S HA -0.133 4.339 4.470 0.003 0.000 0.221 149 S C 1.972 176.254 174.600 -0.529 0.000 1.033 149 S CA 0.928 58.775 58.200 -0.589 0.000 1.010 149 S CB -0.242 62.213 63.200 -1.241 0.000 0.891 149 S HN 0.318 nan 8.310 nan 0.000 0.442 150 I N 1.705 122.018 120.570 -0.430 0.000 2.185 150 I HA -0.256 3.916 4.170 0.003 0.000 0.246 150 I C 2.643 178.772 176.117 0.019 0.000 1.088 150 I CA 1.316 62.580 61.300 -0.060 0.000 1.347 150 I CB -1.135 36.856 38.000 -0.014 0.000 1.041 150 I HN 0.386 nan 8.210 nan 0.000 0.415 151 G N 0.953 109.727 108.800 -0.043 0.000 2.552 151 G HA2 -0.272 3.690 3.960 0.003 0.000 0.216 151 G HA3 -0.272 3.690 3.960 0.003 0.000 0.216 151 G C 1.439 176.339 174.900 -0.000 0.000 1.240 151 G CA 0.878 45.972 45.100 -0.010 0.000 0.796 151 G HN 0.297 nan 8.290 nan 0.000 0.568 152 N N -0.253 118.427 118.700 -0.033 0.000 2.094 152 N HA -0.163 4.579 4.740 0.003 0.000 0.191 152 N C 1.924 177.466 175.510 0.052 0.000 1.023 152 N CA 1.418 54.462 53.050 -0.009 0.000 0.857 152 N CB -0.473 37.997 38.487 -0.030 0.000 1.013 152 N HN 0.445 nan 8.380 nan 0.000 0.426 153 Y N 1.764 122.053 120.300 -0.019 0.000 2.165 153 Y HA -0.158 4.394 4.550 0.003 0.000 0.286 153 Y C 2.240 178.165 175.900 0.042 0.000 1.155 153 Y CA 1.177 59.320 58.100 0.071 0.000 1.164 153 Y CB -0.264 38.342 38.460 0.243 0.000 0.978 153 Y HN -0.188 nan 8.280 nan 0.000 0.513 154 V N -1.162 118.816 119.914 0.107 0.000 2.667 154 V HA -0.220 3.902 4.120 0.003 0.000 0.252 154 V C 2.191 178.250 176.094 -0.059 0.000 1.065 154 V CA 1.362 63.665 62.300 0.006 0.000 1.083 154 V CB -0.412 31.449 31.823 0.064 0.000 0.692 154 V HN 0.317 nan 8.190 nan 0.000 0.468 155 V N -0.273 119.615 119.914 -0.043 0.000 2.548 155 V HA -0.263 3.859 4.120 0.003 0.000 0.249 155 V C 2.291 178.339 176.094 -0.077 0.000 1.055 155 V CA 2.097 64.367 62.300 -0.049 0.000 1.065 155 V CB -0.465 31.337 31.823 -0.034 0.000 0.681 155 V HN 0.586 nan 8.190 nan 0.000 0.462 156 Q N -0.154 119.578 119.800 -0.114 0.000 2.269 156 Q HA -0.055 4.287 4.340 0.003 0.000 0.201 156 Q C 1.766 177.660 176.000 -0.176 0.000 0.946 156 Q CA 1.250 56.974 55.803 -0.130 0.000 0.877 156 Q CB 0.112 28.776 28.738 -0.124 0.000 0.963 156 Q HN 0.777 nan 8.270 nan 0.000 0.472 157 N N -0.652 117.893 118.700 -0.260 0.000 2.322 157 N HA 0.026 4.768 4.740 0.003 0.000 0.181 157 N C -0.243 175.181 175.510 -0.144 0.000 1.088 157 N CA 0.182 53.085 53.050 -0.246 0.000 0.885 157 N CB 0.701 38.937 38.487 -0.418 0.000 1.013 157 N HN 0.061 nan 8.380 nan 0.000 0.472 158 E N 1.046 121.177 120.200 -0.115 0.000 3.858 158 E HA 0.114 4.466 4.350 0.003 0.000 0.208 158 E C -1.948 174.621 176.600 -0.052 0.000 1.041 158 E CA -1.185 55.176 56.400 -0.066 0.000 1.368 158 E CB 1.024 30.696 29.700 -0.046 0.000 1.176 158 E HN 0.260 nan 8.360 nan 0.000 0.448 159 P HA -0.191 nan 4.420 nan 0.000 0.218 159 P C 0.363 177.644 177.300 -0.032 0.000 1.147 159 P CA 1.126 64.200 63.100 -0.043 0.000 0.827 159 P CB 0.287 31.962 31.700 -0.042 0.000 0.778 160 D N 0.347 120.729 120.400 -0.030 0.000 3.008 160 D HA 0.258 4.900 4.640 0.003 0.000 0.242 160 D C 0.211 176.498 176.300 -0.021 0.000 1.222 160 D CA 0.382 54.368 54.000 -0.023 0.000 0.883 160 D CB -0.355 40.433 40.800 -0.020 0.000 1.110 160 D HN 0.250 nan 8.370 nan 0.000 0.455 161 L N 0.347 121.556 121.223 -0.022 0.000 2.482 161 L HA 0.362 4.704 4.340 0.003 0.000 0.263 161 L C -0.170 176.688 176.870 -0.020 0.000 0.957 161 L CA -0.890 53.938 54.840 -0.019 0.000 0.836 161 L CB 2.624 44.673 42.059 -0.016 0.000 1.324 161 L HN -0.185 nan 8.230 nan 0.000 0.406 162 R N 2.338 122.826 120.500 -0.021 0.000 2.325 162 R HA 0.365 4.707 4.340 0.003 0.000 0.323 162 R C -0.785 175.501 176.300 -0.023 0.000 1.177 162 R CA -0.414 55.670 56.100 -0.026 0.000 1.018 162 R CB 0.212 30.493 30.300 -0.033 0.000 1.070 162 R HN 0.175 nan 8.270 nan 0.000 0.495 163 V N 4.686 124.591 119.914 -0.015 0.000 2.407 163 V HA 0.261 4.383 4.120 0.003 0.000 0.278 163 V C -0.066 176.030 176.094 0.004 0.000 1.037 163 V CA -0.649 61.650 62.300 -0.001 0.000 0.900 163 V CB 1.271 33.100 31.823 0.010 0.000 0.983 163 V HN 0.641 nan 8.190 nan 0.000 0.459 164 M N 6.912 126.516 119.600 0.007 0.000 2.125 164 M HA 0.480 4.962 4.480 0.003 0.000 0.321 164 M C -1.455 174.883 176.300 0.062 0.000 0.983 164 M CA -0.516 54.785 55.300 0.001 0.000 0.934 164 M CB 1.152 33.709 32.600 -0.072 0.000 1.542 164 M HN 0.626 nan 8.290 nan 0.000 0.424 165 Y N 5.351 125.641 120.300 -0.017 0.000 2.360 165 Y HA 0.815 5.367 4.550 0.003 0.000 0.337 165 Y C -1.603 174.316 175.900 0.032 0.000 1.039 165 Y CA -0.878 57.223 58.100 0.002 0.000 1.109 165 Y CB 0.997 39.457 38.460 -0.001 0.000 1.201 165 Y HN 0.853 nan 8.280 nan 0.000 0.458 166 I N 2.244 122.340 120.570 -0.790 0.000 3.334 166 I HA 0.452 4.624 4.170 0.003 0.000 0.316 166 I C -1.131 174.665 176.117 -0.535 0.000 1.251 166 I CA -0.352 60.680 61.300 -0.446 0.000 0.929 166 I CB 2.717 40.727 38.000 0.018 0.000 1.317 166 I HN 0.631 nan 8.210 nan 0.000 0.479 167 T N 0.935 115.362 114.554 -0.212 0.000 2.841 167 T HA 0.269 4.621 4.350 0.003 0.000 0.283 167 T C 0.780 175.466 174.700 -0.024 0.000 1.000 167 T CA -0.341 61.666 62.100 -0.156 0.000 0.977 167 T CB 1.708 70.497 68.868 -0.132 0.000 0.979 167 T HN 0.555 nan 8.240 nan 0.000 0.446 168 S N 1.882 117.581 115.700 -0.001 0.000 2.380 168 S HA -0.197 4.275 4.470 0.003 0.000 0.229 168 S C 1.959 176.694 174.600 0.226 0.000 1.043 168 S CA 1.628 59.918 58.200 0.150 0.000 1.038 168 S CB -0.178 63.156 63.200 0.223 0.000 0.872 168 S HN 0.843 nan 8.310 nan 0.000 0.456 169 E N 1.001 121.145 120.200 -0.094 0.000 2.058 169 E HA -0.239 4.112 4.350 0.003 0.000 0.194 169 E C 2.114 178.713 176.600 -0.001 0.000 0.997 169 E CA 1.345 57.519 56.400 -0.376 0.000 0.801 169 E CB -0.132 28.891 29.700 -1.129 0.000 0.746 169 E HN 0.441 nan 8.360 nan 0.000 0.450 170 K N -0.463 119.943 120.400 0.010 0.000 2.147 170 K HA -0.174 4.148 4.320 0.003 0.000 0.205 170 K C 1.983 178.704 176.600 0.203 0.000 1.049 170 K CA 1.154 57.502 56.287 0.102 0.000 0.936 170 K CB -0.279 32.283 32.500 0.103 0.000 0.722 170 K HN 0.118 nan 8.250 nan 0.000 0.446 171 F N 1.488 121.471 119.950 0.054 0.000 2.171 171 F HA -0.220 4.309 4.527 0.003 0.000 0.300 171 F C 1.874 177.736 175.800 0.105 0.000 1.090 171 F CA 0.971 58.979 58.000 0.014 0.000 1.293 171 F CB -0.208 38.791 39.000 -0.002 0.000 1.013 171 F HN 0.043 nan 8.300 nan 0.000 0.486 172 L N 0.770 122.155 121.223 0.269 0.000 1.948 172 L HA -0.248 4.094 4.340 0.003 0.000 0.212 172 L C 2.020 178.946 176.870 0.093 0.000 1.074 172 L CA 1.991 56.948 54.840 0.195 0.000 0.753 172 L CB -1.603 40.687 42.059 0.386 0.000 0.888 172 L HN 0.124 nan 8.230 nan 0.000 0.432 173 N N 0.630 119.408 118.700 0.130 0.000 2.184 173 N HA -0.230 4.512 4.740 0.003 0.000 0.190 173 N C 1.482 177.031 175.510 0.064 0.000 1.011 173 N CA 1.817 54.919 53.050 0.087 0.000 0.867 173 N CB -0.342 38.198 38.487 0.088 0.000 0.993 173 N HN 0.463 nan 8.380 nan 0.000 0.433 174 D N 0.470 120.927 120.400 0.094 0.000 2.149 174 D HA 0.015 4.657 4.640 0.003 0.000 0.201 174 D C 2.138 178.463 176.300 0.042 0.000 0.972 174 D CA 0.221 54.319 54.000 0.164 0.000 0.835 174 D CB -0.091 40.898 40.800 0.315 0.000 0.966 174 D HN 0.144 nan 8.370 nan 0.000 0.476 175 L N -0.061 121.030 121.223 -0.220 0.000 1.976 175 L HA -0.170 4.172 4.340 0.003 0.000 0.209 175 L C 2.282 178.975 176.870 -0.294 0.000 1.071 175 L CA 0.797 55.272 54.840 -0.607 0.000 0.746 175 L CB -0.345 41.335 42.059 -0.631 0.000 0.890 175 L HN -0.015 nan 8.230 nan 0.000 0.432 176 V N 0.476 120.297 119.914 -0.155 0.000 2.226 176 V HA -0.446 3.676 4.120 0.003 0.000 0.254 176 V C 2.071 178.125 176.094 -0.067 0.000 1.065 176 V CA 2.562 64.811 62.300 -0.086 0.000 1.039 176 V CB -0.664 31.143 31.823 -0.027 0.000 0.653 176 V HN 0.517 nan 8.190 nan 0.000 0.450 177 D N -0.552 119.829 120.400 -0.032 0.000 2.133 177 D HA -0.188 4.454 4.640 0.003 0.000 0.195 177 D C 2.353 178.638 176.300 -0.025 0.000 0.997 177 D CA 1.678 55.673 54.000 -0.008 0.000 0.840 177 D CB -0.302 40.516 40.800 0.030 0.000 0.947 177 D HN 0.454 nan 8.370 nan 0.000 0.452 178 S N -0.562 115.102 115.700 -0.059 0.000 2.374 178 S HA -0.270 4.202 4.470 0.003 0.000 0.227 178 S C 1.885 176.430 174.600 -0.092 0.000 1.037 178 S CA 1.449 59.600 58.200 -0.082 0.000 1.024 178 S CB -0.273 62.779 63.200 -0.247 0.000 0.861 178 S HN 0.296 nan 8.310 nan 0.000 0.456 179 M N 0.584 120.113 119.600 -0.118 0.000 2.098 179 M HA -0.004 4.478 4.480 0.003 0.000 0.262 179 M C 2.245 178.514 176.300 -0.052 0.000 1.072 179 M CA 1.680 56.926 55.300 -0.091 0.000 1.133 179 M CB -0.338 32.202 32.600 -0.100 0.000 1.344 179 M HN 0.323 nan 8.290 nan 0.000 0.414 180 K N 0.501 120.876 120.400 -0.042 0.000 1.965 180 K HA -0.211 4.111 4.320 0.003 0.000 0.220 180 K C 1.519 178.110 176.600 -0.015 0.000 1.046 180 K CA 2.196 58.469 56.287 -0.023 0.000 0.974 180 K CB -0.433 32.059 32.500 -0.015 0.000 0.738 180 K HN 0.402 nan 8.250 nan 0.000 0.444 181 E N -0.355 119.840 120.200 -0.007 0.000 2.448 181 E HA -0.094 4.258 4.350 0.003 0.000 0.203 181 E C 0.352 176.952 176.600 0.000 0.000 1.046 181 E CA 0.464 56.865 56.400 0.002 0.000 0.871 181 E CB -0.323 29.385 29.700 0.013 0.000 0.790 181 E HN 0.686 nan 8.360 nan 0.000 0.545 182 G N 2.157 110.951 108.800 -0.010 0.000 2.370 182 G HA2 -0.256 3.706 3.960 0.003 0.000 0.295 182 G HA3 -0.256 3.706 3.960 0.003 0.000 0.295 182 G C -0.118 174.782 174.900 0.000 0.000 1.045 182 G CA 0.234 45.328 45.100 -0.011 0.000 1.199 182 G HN -0.007 nan 8.290 nan 0.000 0.513 183 K N 1.028 121.430 120.400 0.003 0.000 2.896 183 K HA 0.256 4.578 4.320 0.003 0.000 0.228 183 K C 0.924 177.552 176.600 0.046 0.000 1.151 183 K CA -0.888 55.416 56.287 0.029 0.000 1.035 183 K CB 0.102 32.629 32.500 0.045 0.000 1.263 183 K HN 0.190 nan 8.250 nan 0.000 0.574 184 L N 1.831 123.070 121.223 0.027 0.000 2.179 184 L HA 0.001 4.343 4.340 0.003 0.000 0.208 184 L C 1.229 178.182 176.870 0.138 0.000 1.096 184 L CA 1.308 56.169 54.840 0.035 0.000 0.779 184 L CB -0.195 41.861 42.059 -0.005 0.000 0.922 184 L HN 0.463 nan 8.230 nan 0.000 0.443 185 N N 0.254 119.016 118.700 0.104 0.000 2.039 185 N HA -0.207 4.535 4.740 0.003 0.000 0.193 185 N C 1.557 177.149 175.510 0.137 0.000 1.044 185 N CA 1.224 54.340 53.050 0.110 0.000 0.847 185 N CB -0.123 38.406 38.487 0.069 0.000 1.030 185 N HN 0.382 nan 8.380 nan 0.000 0.422 186 E N 0.115 120.388 120.200 0.122 0.000 2.136 186 E HA -0.239 4.113 4.350 0.003 0.000 0.202 186 E C 1.777 178.481 176.600 0.175 0.000 1.019 186 E CA 1.180 57.652 56.400 0.119 0.000 0.819 186 E CB -0.269 29.496 29.700 0.109 0.000 0.739 186 E HN 0.289 nan 8.360 nan 0.000 0.458 187 F N 1.279 121.272 119.950 0.071 0.000 2.014 187 F HA -0.167 4.362 4.527 0.003 0.000 0.295 187 F C 2.503 178.410 175.800 0.178 0.000 1.145 187 F CA 1.629 59.704 58.000 0.125 0.000 1.178 187 F CB -0.102 38.918 39.000 0.033 0.000 0.972 187 F HN -0.216 nan 8.300 nan 0.000 0.476 188 R N 0.171 120.914 120.500 0.406 0.000 2.139 188 R HA -0.175 4.167 4.340 0.003 0.000 0.243 188 R C 2.072 178.450 176.300 0.129 0.000 1.145 188 R CA 1.526 57.785 56.100 0.265 0.000 0.976 188 R CB -0.443 30.007 30.300 0.250 0.000 0.866 188 R HN 0.404 nan 8.270 nan 0.000 0.449 189 E N 0.587 120.845 120.200 0.097 0.000 2.072 189 E HA -0.194 4.158 4.350 0.003 0.000 0.191 189 E C 1.783 178.378 176.600 -0.008 0.000 0.985 189 E CA 0.977 57.404 56.400 0.044 0.000 0.801 189 E CB -0.066 29.657 29.700 0.038 0.000 0.750 189 E HN 0.319 nan 8.360 nan 0.000 0.452 190 K N -0.008 120.366 120.400 -0.045 0.000 2.062 190 K HA -0.120 4.202 4.320 0.003 0.000 0.205 190 K C 1.263 177.671 176.600 -0.320 0.000 1.051 190 K CA 0.999 57.171 56.287 -0.191 0.000 0.941 190 K CB -0.016 32.338 32.500 -0.244 0.000 0.719 190 K HN 0.088 nan 8.250 nan 0.000 0.440 191 Y N 0.091 120.262 120.300 -0.215 0.000 2.468 191 Y HA 0.189 4.741 4.550 0.003 0.000 0.268 191 Y C 1.411 177.300 175.900 -0.019 0.000 1.177 191 Y CA -0.204 57.822 58.100 -0.124 0.000 1.265 191 Y CB 0.602 38.969 38.460 -0.154 0.000 1.103 191 Y HN 0.043 nan 8.280 nan 0.000 0.522 192 R N -1.426 119.123 120.500 0.081 0.000 3.296 192 R HA 0.161 4.503 4.340 0.003 0.000 0.114 192 R C 1.531 177.848 176.300 0.028 0.000 1.534 192 R CA -0.271 55.874 56.100 0.075 0.000 1.220 192 R CB -0.293 30.071 30.300 0.107 0.000 1.141 192 R HN -0.234 nan 8.270 nan 0.000 0.426 193 K N 2.139 122.557 120.400 0.031 0.000 2.097 193 K HA -0.226 4.096 4.320 0.003 0.000 0.223 193 K C 0.433 177.030 176.600 -0.006 0.000 1.049 193 K CA 2.140 58.436 56.287 0.015 0.000 0.956 193 K CB -0.221 32.289 32.500 0.017 0.000 0.746 193 K HN 0.180 nan 8.250 nan 0.000 0.461 194 K N 0.486 120.871 120.400 -0.025 0.000 3.129 194 K HA 0.200 4.522 4.320 0.003 0.000 0.241 194 K C -0.888 175.679 176.600 -0.056 0.000 1.239 194 K CA -0.053 56.209 56.287 -0.042 0.000 1.239 194 K CB 0.365 32.833 32.500 -0.054 0.000 1.347 194 K HN 0.142 nan 8.250 nan 0.000 0.435 195 V N -2.742 117.148 119.914 -0.041 0.000 2.851 195 V HA 0.311 4.433 4.120 0.003 0.000 0.307 195 V C -0.623 175.455 176.094 -0.027 0.000 1.129 195 V CA -0.897 61.378 62.300 -0.042 0.000 0.932 195 V CB 2.144 33.937 31.823 -0.050 0.000 1.024 195 V HN 0.001 nan 8.190 nan 0.000 0.426 196 D N 2.700 123.084 120.400 -0.026 0.000 2.394 196 D HA 0.320 4.962 4.640 0.003 0.000 0.226 196 D C 0.377 176.661 176.300 -0.026 0.000 0.990 196 D CA 1.053 55.040 54.000 -0.022 0.000 0.902 196 D CB 1.667 42.456 40.800 -0.018 0.000 1.038 196 D HN 0.636 nan 8.370 nan 0.000 0.499 197 I N 1.354 121.912 120.570 -0.020 0.000 2.533 197 I HA 0.261 4.433 4.170 0.003 0.000 0.290 197 I C -1.837 174.273 176.117 -0.011 0.000 1.056 197 I CA -0.776 60.514 61.300 -0.017 0.000 1.057 197 I CB 2.463 40.463 38.000 -0.000 0.000 1.240 197 I HN -0.217 nan 8.210 nan 0.000 0.423 198 L N 8.751 129.965 121.223 -0.016 0.000 2.349 198 L HA 0.564 4.906 4.340 0.003 0.000 0.278 198 L C -1.770 175.098 176.870 -0.004 0.000 0.996 198 L CA -0.672 54.166 54.840 -0.004 0.000 0.825 198 L CB 1.603 43.663 42.059 0.002 0.000 1.243 198 L HN 0.629 nan 8.230 nan 0.000 0.412 199 L N 6.471 127.703 121.223 0.014 0.000 2.305 199 L HA 0.553 4.895 4.340 0.003 0.000 0.284 199 L C -0.425 176.400 176.870 -0.075 0.000 1.013 199 L CA -0.424 54.431 54.840 0.024 0.000 0.819 199 L CB 1.825 43.985 42.059 0.168 0.000 1.227 199 L HN 0.491 nan 8.230 nan 0.000 0.417 200 I N 1.892 122.402 120.570 -0.101 0.000 2.389 200 I HA 0.351 4.523 4.170 0.003 0.000 0.288 200 I C -0.396 175.627 176.117 -0.156 0.000 0.999 200 I CA -0.471 60.728 61.300 -0.168 0.000 1.129 200 I CB 1.740 39.650 38.000 -0.150 0.000 1.288 200 I HN 0.511 nan 8.210 nan 0.000 0.444 201 D N 5.031 125.319 120.400 -0.187 0.000 2.340 201 D HA 0.100 4.742 4.640 0.003 0.000 0.251 201 D C -0.289 175.969 176.300 -0.070 0.000 1.080 201 D CA 0.063 54.009 54.000 -0.089 0.000 0.971 201 D CB 1.090 41.893 40.800 0.006 0.000 1.137 201 D HN 0.506 nan 8.370 nan 0.000 0.475 202 D N 1.059 121.431 120.400 -0.046 0.000 3.323 202 D HA -0.160 4.482 4.640 0.003 0.000 0.198 202 D C 0.526 176.857 176.300 0.051 0.000 1.187 202 D CA 0.240 54.239 54.000 -0.002 0.000 0.932 202 D CB -0.139 40.676 40.800 0.025 0.000 0.814 202 D HN 0.075 nan 8.370 nan 0.000 0.397 203 V N 1.847 121.774 119.914 0.022 0.000 3.633 203 V HA -0.131 3.991 4.120 0.003 0.000 0.283 203 V C 1.547 177.774 176.094 0.221 0.000 1.305 203 V CA 0.910 63.285 62.300 0.125 0.000 1.153 203 V CB 0.230 32.073 31.823 0.033 0.000 0.950 203 V HN 0.302 nan 8.190 nan 0.000 0.432 204 Q N -1.135 118.768 119.800 0.172 0.000 2.444 204 Q HA 0.064 4.406 4.340 0.003 0.000 0.206 204 Q C 1.434 177.596 176.000 0.271 0.000 0.948 204 Q CA 0.650 56.559 55.803 0.178 0.000 0.946 204 Q CB -0.338 28.468 28.738 0.113 0.000 1.027 204 Q HN 0.675 nan 8.270 nan 0.000 0.513 205 F N 0.009 120.052 119.950 0.156 0.000 2.615 205 F HA 0.101 4.629 4.527 0.003 0.000 0.297 205 F C 0.713 176.617 175.800 0.174 0.000 1.124 205 F CA 0.434 58.518 58.000 0.140 0.000 1.451 205 F CB 0.429 39.496 39.000 0.111 0.000 1.103 205 F HN 0.047 nan 8.300 nan 0.000 0.569 206 L N 0.739 122.143 121.223 0.302 0.000 2.612 206 L HA 0.156 4.498 4.340 0.003 0.000 0.230 206 L C 0.367 177.302 176.870 0.108 0.000 1.140 206 L CA 0.142 55.095 54.840 0.188 0.000 0.896 206 L CB -1.050 41.187 42.059 0.297 0.000 1.065 206 L HN -0.052 nan 8.230 nan 0.000 0.447 207 I N 0.096 120.827 120.570 0.269 0.000 2.668 207 I HA 0.157 4.329 4.170 0.003 0.000 0.285 207 I C 1.622 177.743 176.117 0.005 0.000 1.168 207 I CA 0.826 62.273 61.300 0.246 0.000 1.424 207 I CB -0.011 38.122 38.000 0.221 0.000 1.377 207 I HN 0.455 nan 8.210 nan 0.000 0.560 208 G N 5.320 114.093 108.800 -0.045 0.000 2.417 208 G HA2 -0.282 3.680 3.960 0.003 0.000 0.233 208 G HA3 -0.282 3.680 3.960 0.003 0.000 0.233 208 G C 0.633 175.460 174.900 -0.122 0.000 1.103 208 G CA -0.370 44.683 45.100 -0.079 0.000 0.647 208 G HN 0.551 nan 8.290 nan 0.000 0.512 209 K N 2.898 123.213 120.400 -0.142 0.000 2.978 209 K HA 0.131 4.453 4.320 0.003 0.000 0.261 209 K C 1.924 178.434 176.600 -0.150 0.000 1.181 209 K CA 1.067 57.276 56.287 -0.131 0.000 1.164 209 K CB -0.817 31.615 32.500 -0.113 0.000 1.331 209 K HN 0.807 nan 8.250 nan 0.000 0.266 210 T N -2.785 111.672 114.554 -0.161 0.000 2.897 210 T HA -0.150 4.202 4.350 0.003 0.000 0.271 210 T C 1.949 176.575 174.700 -0.124 0.000 1.084 210 T CA 1.208 63.202 62.100 -0.176 0.000 1.123 210 T CB -0.164 68.612 68.868 -0.154 0.000 0.865 210 T HN 0.382 nan 8.240 nan 0.000 0.496 211 G N 1.466 110.211 108.800 -0.092 0.000 2.524 211 G HA2 -0.152 3.810 3.960 0.003 0.000 0.215 211 G HA3 -0.152 3.810 3.960 0.003 0.000 0.215 211 G C 1.598 176.469 174.900 -0.047 0.000 1.239 211 G CA 0.916 45.974 45.100 -0.069 0.000 0.798 211 G HN 0.445 nan 8.290 nan 0.000 0.557 212 V N 0.812 120.710 119.914 -0.028 0.000 2.324 212 V HA -0.296 3.826 4.120 0.003 0.000 0.250 212 V C 2.959 179.116 176.094 0.106 0.000 1.060 212 V CA 2.405 64.735 62.300 0.050 0.000 1.042 212 V CB -0.729 31.166 31.823 0.120 0.000 0.650 212 V HN 0.458 nan 8.190 nan 0.000 0.450 213 Q N -0.607 119.188 119.800 -0.008 0.000 2.096 213 Q HA -0.274 4.068 4.340 0.003 0.000 0.208 213 Q C 2.336 178.339 176.000 0.006 0.000 0.993 213 Q CA 2.432 58.193 55.803 -0.070 0.000 0.862 213 Q CB -0.511 28.040 28.738 -0.312 0.000 0.915 213 Q HN 0.650 nan 8.270 nan 0.000 0.416 214 T N 0.529 115.064 114.554 -0.031 0.000 2.708 214 T HA -0.196 4.156 4.350 0.003 0.000 0.266 214 T C 1.680 176.452 174.700 0.120 0.000 1.037 214 T CA 1.624 63.711 62.100 -0.022 0.000 1.146 214 T CB -0.235 68.612 68.868 -0.036 0.000 0.865 214 T HN 0.283 nan 8.240 nan 0.000 0.435 215 E N 1.075 121.377 120.200 0.169 0.000 2.077 215 E HA -0.056 4.296 4.350 0.003 0.000 0.193 215 E C 2.051 178.905 176.600 0.423 0.000 0.989 215 E CA 0.933 57.495 56.400 0.269 0.000 0.800 215 E CB -0.682 29.087 29.700 0.115 0.000 0.746 215 E HN 0.419 nan 8.360 nan 0.000 0.452 216 L N -0.362 121.155 121.223 0.489 0.000 2.012 216 L HA -0.169 4.172 4.340 0.003 0.000 0.210 216 L C 2.249 179.312 176.870 0.321 0.000 1.073 216 L CA 1.652 56.776 54.840 0.473 0.000 0.748 216 L CB -0.435 41.810 42.059 0.310 0.000 0.891 216 L HN 0.265 nan 8.230 nan 0.000 0.431 217 F N 0.582 120.570 119.950 0.064 0.000 2.063 217 F HA -0.375 4.154 4.527 0.003 0.000 0.298 217 F C 2.644 178.452 175.800 0.014 0.000 1.105 217 F CA 2.270 60.219 58.000 -0.086 0.000 1.215 217 F CB -0.492 38.323 39.000 -0.309 0.000 0.972 217 F HN 0.252 nan 8.300 nan 0.000 0.483 218 H N -0.703 118.471 119.070 0.173 0.000 2.363 218 H HA -0.064 4.494 4.556 0.003 0.000 0.301 218 H C 2.274 177.677 175.328 0.125 0.000 1.074 218 H CA 1.862 57.958 56.048 0.080 0.000 1.354 218 H CB -1.126 28.753 29.762 0.194 0.000 1.397 218 H HN 0.272 nan 8.280 nan 0.000 0.516 219 T N 1.724 116.485 114.554 0.345 0.000 2.685 219 T HA -0.216 4.136 4.350 0.003 0.000 0.268 219 T C 1.885 176.723 174.700 0.230 0.000 1.034 219 T CA 1.563 63.853 62.100 0.316 0.000 1.149 219 T CB -0.707 68.419 68.868 0.431 0.000 0.860 219 T HN 0.237 nan 8.240 nan 0.000 0.449 220 F N 2.923 122.908 119.950 0.059 0.000 2.026 220 F HA -0.211 4.318 4.527 0.003 0.000 0.296 220 F C 2.292 178.102 175.800 0.018 0.000 1.133 220 F CA 1.562 59.575 58.000 0.023 0.000 1.188 220 F CB -0.396 38.587 39.000 -0.029 0.000 0.968 220 F HN 0.042 nan 8.300 nan 0.000 0.476 221 N N 0.496 119.362 118.700 0.275 0.000 2.137 221 N HA -0.252 4.490 4.740 0.003 0.000 0.190 221 N C 1.844 177.410 175.510 0.094 0.000 1.017 221 N CA 1.743 54.883 53.050 0.150 0.000 0.859 221 N CB -0.595 37.875 38.487 -0.028 0.000 1.002 221 N HN 0.582 nan 8.380 nan 0.000 0.428 222 E N 0.648 120.906 120.200 0.097 0.000 2.072 222 E HA -0.012 4.340 4.350 0.003 0.000 0.190 222 E C 2.084 178.713 176.600 0.048 0.000 0.982 222 E CA 0.313 56.759 56.400 0.077 0.000 0.803 222 E CB 0.086 29.844 29.700 0.097 0.000 0.755 222 E HN 0.252 nan 8.360 nan 0.000 0.453 223 L N 0.324 121.558 121.223 0.019 0.000 2.093 223 L HA -0.185 4.157 4.340 0.003 0.000 0.208 223 L C 2.759 179.602 176.870 -0.045 0.000 1.085 223 L CA 1.004 55.824 54.840 -0.033 0.000 0.755 223 L CB -0.536 41.471 42.059 -0.088 0.000 0.904 223 L HN 0.298 nan 8.230 nan 0.000 0.435 224 H N 0.411 119.365 119.070 -0.193 0.000 2.423 224 H HA -0.136 4.422 4.556 0.003 0.000 0.297 224 H C 1.421 176.707 175.328 -0.069 0.000 1.075 224 H CA 1.298 57.238 56.048 -0.180 0.000 1.342 224 H CB 0.056 29.681 29.762 -0.228 0.000 1.395 224 H HN 0.283 nan 8.280 nan 0.000 0.530 225 D N -0.625 119.843 120.400 0.113 0.000 2.363 225 D HA -0.037 4.605 4.640 0.003 0.000 0.226 225 D C 0.984 177.315 176.300 0.051 0.000 1.020 225 D CA 0.709 54.744 54.000 0.060 0.000 0.892 225 D CB 0.097 40.916 40.800 0.031 0.000 0.900 225 D HN 0.401 nan 8.370 nan 0.000 0.531 226 S N -1.619 114.109 115.700 0.046 0.000 2.749 226 S HA 0.407 4.879 4.470 0.003 0.000 0.246 226 S C 1.489 176.096 174.600 0.011 0.000 1.023 226 S CA -0.054 58.160 58.200 0.024 0.000 1.012 226 S CB 0.895 64.104 63.200 0.016 0.000 0.942 226 S HN 0.173 nan 8.310 nan 0.000 0.531 227 G N 2.199 111.010 108.800 0.019 0.000 2.166 227 G HA2 -0.271 3.691 3.960 0.003 0.000 0.260 227 G HA3 -0.271 3.691 3.960 0.003 0.000 0.260 227 G C -0.115 174.754 174.900 -0.052 0.000 0.986 227 G CA -0.009 45.084 45.100 -0.012 0.000 0.683 227 G HN 0.455 nan 8.290 nan 0.000 0.527 228 K N 0.390 120.750 120.400 -0.065 0.000 2.339 228 K HA 0.298 4.620 4.320 0.003 0.000 0.286 228 K C 0.568 177.089 176.600 -0.131 0.000 1.050 228 K CA -0.456 55.785 56.287 -0.077 0.000 0.956 228 K CB 1.237 33.698 32.500 -0.064 0.000 0.990 228 K HN 0.405 nan 8.250 nan 0.000 0.475 229 Q N 3.012 122.754 119.800 -0.096 0.000 2.311 229 Q HA 0.127 4.469 4.340 0.003 0.000 0.272 229 Q C -0.599 175.334 176.000 -0.112 0.000 1.012 229 Q CA 0.328 56.069 55.803 -0.103 0.000 0.891 229 Q CB 0.447 29.161 28.738 -0.041 0.000 1.201 229 Q HN 0.418 nan 8.270 nan 0.000 0.391 230 I N 4.632 125.115 120.570 -0.145 0.000 2.474 230 I HA 0.457 4.629 4.170 0.003 0.000 0.294 230 I C -0.822 175.279 176.117 -0.027 0.000 1.005 230 I CA -0.924 60.309 61.300 -0.112 0.000 1.113 230 I CB 1.606 39.474 38.000 -0.219 0.000 1.289 230 I HN 0.383 nan 8.210 nan 0.000 0.436 231 V N 6.870 126.778 119.914 -0.010 0.000 2.623 231 V HA 0.509 4.631 4.120 0.003 0.000 0.304 231 V C -0.503 175.556 176.094 -0.059 0.000 1.054 231 V CA -0.463 61.827 62.300 -0.016 0.000 0.882 231 V CB 2.527 34.335 31.823 -0.025 0.000 1.002 231 V HN 0.462 nan 8.190 nan 0.000 0.424 232 I N 3.781 124.274 120.570 -0.129 0.000 2.509 232 I HA 0.600 4.772 4.170 0.003 0.000 0.293 232 I C -0.339 175.429 176.117 -0.582 0.000 1.020 232 I CA 0.016 61.134 61.300 -0.304 0.000 1.088 232 I CB 1.949 39.751 38.000 -0.330 0.000 1.267 232 I HN 0.550 nan 8.210 nan 0.000 0.430 233 C N 3.332 122.344 119.300 -0.481 0.000 2.417 233 C HA 0.841 5.303 4.460 0.003 0.000 0.324 233 C C 0.123 174.843 174.990 -0.449 0.000 1.240 233 C CA -0.476 58.260 59.018 -0.470 0.000 1.632 233 C CB 1.168 28.771 27.740 -0.228 0.000 2.241 233 C HN 0.800 nan 8.230 nan 0.000 0.499 234 S N 0.973 116.413 115.700 -0.432 0.000 2.546 234 S HA 0.430 4.902 4.470 0.003 0.000 0.274 234 S C -0.031 174.562 174.600 -0.012 0.000 1.121 234 S CA -0.385 57.698 58.200 -0.195 0.000 0.887 234 S CB 1.300 64.414 63.200 -0.144 0.000 1.094 234 S HN 0.867 nan 8.310 nan 0.000 0.474 235 D N 2.112 122.534 120.400 0.036 0.000 2.336 235 D HA 0.207 4.849 4.640 0.003 0.000 0.228 235 D C 0.335 176.713 176.300 0.131 0.000 1.120 235 D CA -0.035 54.013 54.000 0.079 0.000 0.839 235 D CB 0.000 40.835 40.800 0.057 0.000 0.932 235 D HN 0.251 nan 8.370 nan 0.000 0.509 236 R N 0.283 120.871 120.500 0.146 0.000 2.643 236 R HA 0.240 4.582 4.340 0.003 0.000 0.269 236 R C -1.069 175.231 176.300 0.000 0.000 1.037 236 R CA -0.742 55.419 56.100 0.100 0.000 0.894 236 R CB 1.550 31.864 30.300 0.022 0.000 1.238 236 R HN 0.133 nan 8.270 nan 0.000 0.459 237 E N 3.519 123.537 120.200 -0.303 0.000 2.374 237 E HA 0.242 4.594 4.350 0.003 0.000 0.260 237 E C -1.845 174.522 176.600 -0.389 0.000 1.101 237 E CA -1.599 54.377 56.400 -0.707 0.000 0.907 237 E CB 0.767 29.870 29.700 -0.994 0.000 1.014 237 E HN 0.244 nan 8.360 nan 0.000 0.427 238 P HA -0.260 nan 4.420 nan 0.000 0.217 238 P C 1.234 178.392 177.300 -0.236 0.000 1.162 238 P CA 1.434 64.281 63.100 -0.421 0.000 0.901 238 P CB 0.089 31.488 31.700 -0.502 0.000 0.793 239 Q N -0.899 118.772 119.800 -0.216 0.000 2.226 239 Q HA -0.142 4.200 4.340 0.003 0.000 0.204 239 Q C 1.586 177.523 176.000 -0.105 0.000 0.975 239 Q CA 1.383 57.106 55.803 -0.134 0.000 0.866 239 Q CB -0.548 28.124 28.738 -0.109 0.000 0.915 239 Q HN 0.179 nan 8.270 nan 0.000 0.440 240 K N -0.025 120.300 120.400 -0.125 0.000 2.410 240 K HA 0.220 4.542 4.320 0.003 0.000 0.200 240 K C -0.117 176.439 176.600 -0.072 0.000 1.023 240 K CA -0.048 56.192 56.287 -0.078 0.000 1.149 240 K CB 0.152 32.616 32.500 -0.061 0.000 0.859 240 K HN 0.058 nan 8.250 nan 0.000 0.514 241 L N 2.339 123.491 121.223 -0.118 0.000 2.312 241 L HA 0.139 4.481 4.340 0.003 0.000 0.287 241 L C 0.198 177.067 176.870 -0.001 0.000 1.091 241 L CA -0.520 54.223 54.840 -0.162 0.000 0.846 241 L CB 0.451 42.207 42.059 -0.506 0.000 1.219 241 L HN 0.189 nan 8.230 nan 0.000 0.439 242 S N 3.327 119.061 115.700 0.057 0.000 2.568 242 S HA 0.029 4.501 4.470 0.003 0.000 0.282 242 S C 0.453 175.181 174.600 0.214 0.000 1.338 242 S CA -0.354 57.908 58.200 0.104 0.000 1.045 242 S CB 0.520 63.762 63.200 0.070 0.000 0.873 242 S HN 0.750 nan 8.310 nan 0.000 0.516 243 E N 0.236 120.524 120.200 0.146 0.000 2.210 243 E HA -0.210 4.142 4.350 0.003 0.000 0.201 243 E C -1.286 175.411 176.600 0.162 0.000 1.339 243 E CA 0.601 57.066 56.400 0.109 0.000 0.699 243 E CB -1.639 28.096 29.700 0.059 0.000 1.126 243 E HN 0.532 nan 8.360 nan 0.000 0.355 244 F N 0.484 120.418 119.950 -0.026 0.000 2.557 244 F HA 0.193 4.722 4.527 0.003 0.000 0.316 244 F C 0.548 176.297 175.800 -0.085 0.000 1.141 244 F CA -0.684 57.296 58.000 -0.033 0.000 0.922 244 F CB 1.642 40.646 39.000 0.006 0.000 1.194 244 F HN -0.079 nan 8.300 nan 0.000 0.443 245 Q N 4.388 124.105 119.800 -0.138 0.000 2.275 245 Q HA -0.050 4.292 4.340 0.003 0.000 0.293 245 Q C 0.732 176.658 176.000 -0.123 0.000 1.129 245 Q CA 0.246 55.949 55.803 -0.165 0.000 0.971 245 Q CB 0.478 29.047 28.738 -0.281 0.000 1.098 245 Q HN 0.595 nan 8.270 nan 0.000 0.386 246 D N 3.204 123.541 120.400 -0.105 0.000 2.220 246 D HA -0.254 4.388 4.640 0.003 0.000 0.198 246 D C 1.664 177.878 176.300 -0.144 0.000 1.001 246 D CA 1.668 55.607 54.000 -0.102 0.000 0.875 246 D CB 0.038 40.785 40.800 -0.087 0.000 0.921 246 D HN 0.626 nan 8.370 nan 0.000 0.454 247 R N 0.607 120.991 120.500 -0.194 0.000 2.115 247 R HA -0.007 4.335 4.340 0.003 0.000 0.230 247 R C 2.515 178.763 176.300 -0.087 0.000 1.111 247 R CA 0.568 56.572 56.100 -0.160 0.000 0.976 247 R CB -0.610 29.453 30.300 -0.395 0.000 0.870 247 R HN 0.192 nan 8.270 nan 0.000 0.445 248 L N 1.096 122.196 121.223 -0.205 0.000 2.007 248 L HA -0.099 4.243 4.340 0.003 0.000 0.205 248 L C 2.393 178.739 176.870 -0.872 0.000 1.073 248 L CA 0.991 55.588 54.840 -0.405 0.000 0.744 248 L CB -0.225 41.654 42.059 -0.300 0.000 0.898 248 L HN 0.048 nan 8.230 nan 0.000 0.435 249 V N 0.135 119.713 119.914 -0.560 0.000 2.439 249 V HA -0.320 3.802 4.120 0.003 0.000 0.253 249 V C 2.648 178.540 176.094 -0.338 0.000 1.074 249 V CA 2.047 64.083 62.300 -0.441 0.000 1.076 249 V CB -0.963 30.773 31.823 -0.145 0.000 0.664 249 V HN 0.658 nan 8.190 nan 0.000 0.461 250 S N 0.108 115.648 115.700 -0.267 0.000 2.428 250 S HA -0.107 4.365 4.470 0.003 0.000 0.230 250 S C 1.971 176.471 174.600 -0.168 0.000 1.014 250 S CA 0.551 58.656 58.200 -0.158 0.000 0.957 250 S CB -0.337 62.805 63.200 -0.096 0.000 0.784 250 S HN 0.548 nan 8.310 nan 0.000 0.499 251 R N 0.177 120.463 120.500 -0.356 0.000 2.148 251 R HA 0.124 4.466 4.340 0.003 0.000 0.223 251 R C 1.598 177.841 176.300 -0.095 0.000 1.088 251 R CA 0.743 56.563 56.100 -0.467 0.000 0.985 251 R CB -0.640 28.875 30.300 -1.309 0.000 0.880 251 R HN 0.465 nan 8.270 nan 0.000 0.451 252 F N 1.712 121.553 119.950 -0.181 0.000 2.163 252 F HA -0.054 4.475 4.527 0.003 0.000 0.297 252 F C 2.300 178.013 175.800 -0.146 0.000 1.094 252 F CA 0.884 58.796 58.000 -0.146 0.000 1.290 252 F CB -0.843 37.878 39.000 -0.465 0.000 1.017 252 F HN 0.016 nan 8.300 nan 0.000 0.483 253 Q N -0.071 119.745 119.800 0.026 0.000 2.311 253 Q HA -0.073 4.269 4.340 0.003 0.000 0.203 253 Q C 1.845 177.897 176.000 0.087 0.000 0.954 253 Q CA 0.823 56.630 55.803 0.007 0.000 0.885 253 Q CB -0.378 28.333 28.738 -0.045 0.000 0.963 253 Q HN 0.539 nan 8.270 nan 0.000 0.471 254 M N -1.306 118.371 119.600 0.128 0.000 2.788 254 M HA 0.174 4.656 4.480 0.003 0.000 0.224 254 M C 0.416 176.847 176.300 0.219 0.000 1.078 254 M CA 0.620 56.020 55.300 0.168 0.000 1.046 254 M CB 0.009 32.728 32.600 0.199 0.000 1.690 254 M HN -0.002 nan 8.290 nan 0.000 0.532 255 G N 0.321 109.246 108.800 0.208 0.000 2.753 255 G HA2 0.490 4.452 3.960 0.003 0.000 0.303 255 G HA3 0.490 4.452 3.960 0.003 0.000 0.303 255 G C -1.399 173.609 174.900 0.180 0.000 1.242 255 G CA -1.132 44.095 45.100 0.211 0.000 0.810 255 G HN 0.188 nan 8.290 nan 0.000 0.515 256 L N 0.553 121.873 121.223 0.163 0.000 2.499 256 L HA 0.306 4.648 4.340 0.003 0.000 0.273 256 L C -0.312 176.667 176.870 0.181 0.000 1.195 256 L CA 0.012 54.926 54.840 0.123 0.000 0.882 256 L CB 0.968 43.042 42.059 0.026 0.000 1.133 256 L HN 0.112 nan 8.230 nan 0.000 0.483 257 V N 4.190 124.234 119.914 0.217 0.000 2.383 257 V HA 0.366 4.488 4.120 0.003 0.000 0.264 257 V C 0.379 176.681 176.094 0.347 0.000 1.001 257 V CA -0.500 61.983 62.300 0.304 0.000 0.828 257 V CB 1.139 33.110 31.823 0.248 0.000 1.069 257 V HN 0.857 nan 8.190 nan 0.000 0.451 258 A N 3.514 126.470 122.820 0.226 0.000 2.286 258 A HA 0.807 5.129 4.320 0.003 0.000 0.286 258 A C -0.091 177.539 177.584 0.076 0.000 1.097 258 A CA -0.476 51.648 52.037 0.145 0.000 0.821 258 A CB 1.064 19.938 19.000 -0.210 0.000 1.076 258 A HN 0.635 nan 8.150 nan 0.000 0.490 259 K N 1.773 122.147 120.400 -0.044 0.000 2.397 259 K HA 0.603 4.925 4.320 0.003 0.000 0.253 259 K C -1.697 174.757 176.600 -0.243 0.000 0.932 259 K CA -0.440 55.573 56.287 -0.458 0.000 0.795 259 K CB 1.038 33.239 32.500 -0.499 0.000 1.159 259 K HN 0.673 nan 8.250 nan 0.000 0.424 260 L N 3.361 124.416 121.223 -0.279 0.000 2.325 260 L HA 0.435 4.777 4.340 0.003 0.000 0.279 260 L C -0.108 176.698 176.870 -0.107 0.000 1.054 260 L CA -0.451 54.319 54.840 -0.117 0.000 0.804 260 L CB 1.521 43.535 42.059 -0.075 0.000 1.200 260 L HN 0.676 nan 8.230 nan 0.000 0.436 261 E N 3.192 123.365 120.200 -0.044 0.000 2.343 261 E HA 0.399 4.751 4.350 0.003 0.000 0.270 261 E C -2.477 174.111 176.600 -0.019 0.000 0.895 261 E CA -1.956 54.425 56.400 -0.032 0.000 0.767 261 E CB 2.129 31.817 29.700 -0.020 0.000 1.248 261 E HN 0.336 nan 8.360 nan 0.000 0.440 262 P HA 0.040 nan 4.420 nan 0.000 0.266 262 P C -2.428 174.856 177.300 -0.027 0.000 1.193 262 P CA -0.692 62.394 63.100 -0.023 0.000 0.770 262 P CB -0.123 31.566 31.700 -0.018 0.000 0.836 263 P HA 0.162 nan 4.420 nan 0.000 0.278 263 P C -0.507 176.768 177.300 -0.042 0.000 1.258 263 P CA -0.194 62.877 63.100 -0.048 0.000 0.811 263 P CB 0.605 32.260 31.700 -0.077 0.000 1.063 264 D N -1.132 119.244 120.400 -0.040 0.000 2.411 264 D HA 0.021 4.663 4.640 0.003 0.000 0.251 264 D C 1.137 177.411 176.300 -0.044 0.000 1.201 264 D CA -0.505 53.474 54.000 -0.037 0.000 0.996 264 D CB 0.354 41.136 40.800 -0.030 0.000 1.101 264 D HN 0.508 nan 8.370 nan 0.000 0.504 265 E N -0.411 119.763 120.200 -0.042 0.000 2.058 265 E HA -0.324 4.028 4.350 0.003 0.000 0.194 265 E C 1.611 178.183 176.600 -0.047 0.000 0.997 265 E CA 1.476 57.848 56.400 -0.048 0.000 0.801 265 E CB 0.031 29.704 29.700 -0.045 0.000 0.746 265 E HN 0.663 nan 8.360 nan 0.000 0.450 266 E N -0.488 119.688 120.200 -0.041 0.000 2.038 266 E HA -0.196 4.156 4.350 0.003 0.000 0.195 266 E C 1.945 178.516 176.600 -0.050 0.000 1.000 266 E CA 2.208 58.584 56.400 -0.040 0.000 0.803 266 E CB -0.093 29.587 29.700 -0.033 0.000 0.750 266 E HN 0.225 nan 8.360 nan 0.000 0.448 267 T N 0.553 115.073 114.554 -0.056 0.000 2.788 267 T HA -0.161 4.191 4.350 0.003 0.000 0.268 267 T C 1.864 176.512 174.700 -0.087 0.000 1.044 267 T CA 1.292 63.347 62.100 -0.075 0.000 1.139 267 T CB -0.301 68.520 68.868 -0.079 0.000 0.867 267 T HN 0.176 nan 8.240 nan 0.000 0.454 268 R N 1.173 121.627 120.500 -0.077 0.000 2.080 268 R HA -0.113 4.229 4.340 0.003 0.000 0.236 268 R C 2.481 178.738 176.300 -0.072 0.000 1.137 268 R CA 1.576 57.629 56.100 -0.078 0.000 0.943 268 R CB -0.123 30.137 30.300 -0.067 0.000 0.846 268 R HN 0.350 nan 8.270 nan 0.000 0.431 269 K N -0.311 120.052 120.400 -0.061 0.000 2.089 269 K HA -0.152 4.170 4.320 0.003 0.000 0.210 269 K C 2.131 178.700 176.600 -0.052 0.000 1.048 269 K CA 2.072 58.328 56.287 -0.051 0.000 0.926 269 K CB -0.137 32.339 32.500 -0.041 0.000 0.714 269 K HN 0.140 nan 8.250 nan 0.000 0.448 270 S N 1.162 116.826 115.700 -0.060 0.000 2.383 270 S HA -0.075 4.397 4.470 0.003 0.000 0.227 270 S C 1.992 176.546 174.600 -0.077 0.000 1.026 270 S CA 0.961 59.123 58.200 -0.063 0.000 0.981 270 S CB -0.205 62.952 63.200 -0.071 0.000 0.818 270 S HN 0.212 nan 8.310 nan 0.000 0.472 271 I N 1.767 122.278 120.570 -0.099 0.000 2.252 271 I HA -0.204 3.968 4.170 0.003 0.000 0.245 271 I C 2.758 178.832 176.117 -0.073 0.000 1.102 271 I CA 1.012 62.244 61.300 -0.114 0.000 1.385 271 I CB -0.567 37.345 38.000 -0.146 0.000 1.064 271 I HN 0.269 nan 8.210 nan 0.000 0.414 272 A N 1.178 123.962 122.820 -0.061 0.000 1.892 272 A HA -0.244 4.078 4.320 0.003 0.000 0.218 272 A C 2.400 179.962 177.584 -0.036 0.000 1.188 272 A CA 1.729 53.739 52.037 -0.044 0.000 0.631 272 A CB -0.648 18.327 19.000 -0.041 0.000 0.822 272 A HN 0.339 nan 8.150 nan 0.000 0.447 273 R N -0.874 119.605 120.500 -0.036 0.000 2.081 273 R HA -0.146 4.196 4.340 0.003 0.000 0.235 273 R C 2.289 178.573 176.300 -0.027 0.000 1.131 273 R CA 1.630 57.714 56.100 -0.027 0.000 0.960 273 R CB -0.294 29.992 30.300 -0.025 0.000 0.856 273 R HN 0.433 nan 8.270 nan 0.000 0.436 274 K N 0.936 121.315 120.400 -0.034 0.000 2.148 274 K HA -0.043 4.279 4.320 0.003 0.000 0.204 274 K C 1.960 178.544 176.600 -0.027 0.000 1.050 274 K CA 1.300 57.571 56.287 -0.027 0.000 0.942 274 K CB -0.067 32.414 32.500 -0.032 0.000 0.724 274 K HN 0.033 nan 8.250 nan 0.000 0.446 275 M N -0.221 119.361 119.600 -0.029 0.000 2.117 275 M HA -0.136 4.346 4.480 0.003 0.000 0.262 275 M C 1.774 178.046 176.300 -0.045 0.000 1.065 275 M CA 1.392 56.675 55.300 -0.027 0.000 1.114 275 M CB -0.200 32.387 32.600 -0.020 0.000 1.361 275 M HN 0.135 nan 8.290 nan 0.000 0.408 276 L N -0.121 121.080 121.223 -0.038 0.000 1.956 276 L HA -0.313 4.029 4.340 0.003 0.000 0.216 276 L C 2.271 179.106 176.870 -0.058 0.000 1.073 276 L CA 1.792 56.610 54.840 -0.035 0.000 0.762 276 L CB -0.846 41.203 42.059 -0.018 0.000 0.889 276 L HN 0.332 nan 8.230 nan 0.000 0.433 277 E N 0.011 120.183 120.200 -0.048 0.000 2.095 277 E HA -0.303 4.049 4.350 0.003 0.000 0.212 277 E C 2.106 178.570 176.600 -0.228 0.000 1.044 277 E CA 1.940 58.303 56.400 -0.061 0.000 0.857 277 E CB -0.276 29.408 29.700 -0.027 0.000 0.764 277 E HN 0.374 nan 8.360 nan 0.000 0.462 278 I N 1.313 121.760 120.570 -0.204 0.000 2.143 278 I HA -0.262 3.910 4.170 0.003 0.000 0.245 278 I C 1.954 177.796 176.117 -0.458 0.000 1.068 278 I CA 1.586 62.711 61.300 -0.292 0.000 1.326 278 I CB -1.195 36.716 38.000 -0.148 0.000 1.028 278 I HN 0.156 nan 8.210 nan 0.000 0.412 279 E N -0.340 119.694 120.200 -0.276 0.000 2.489 279 E HA -0.070 4.282 4.350 0.003 0.000 0.193 279 E C 0.308 176.853 176.600 -0.090 0.000 1.057 279 E CA -0.026 56.267 56.400 -0.179 0.000 0.866 279 E CB -0.286 29.372 29.700 -0.069 0.000 0.916 279 E HN 0.468 nan 8.360 nan 0.000 0.500 280 H N -1.479 117.588 119.070 -0.005 0.000 3.010 280 H HA -0.172 4.386 4.556 0.003 0.000 0.272 280 H C 0.923 176.250 175.328 -0.002 0.000 1.151 280 H CA 1.026 57.072 56.048 -0.004 0.000 1.159 280 H CB -1.894 27.865 29.762 -0.006 0.000 1.295 280 H HN 0.285 nan 8.280 nan 0.000 0.344 281 G N -0.082 108.761 108.800 0.071 0.000 2.508 281 G HA2 0.419 4.381 3.960 0.003 0.000 0.278 281 G HA3 0.419 4.381 3.960 0.003 0.000 0.278 281 G C -0.066 174.858 174.900 0.039 0.000 1.389 281 G CA 0.172 45.302 45.100 0.050 0.000 1.050 281 G HN 0.292 nan 8.290 nan 0.000 0.522 282 E N -1.652 118.564 120.200 0.027 0.000 2.388 282 E HA 0.504 4.856 4.350 0.003 0.000 0.280 282 E C -1.953 174.655 176.600 0.014 0.000 1.019 282 E CA -0.596 55.816 56.400 0.020 0.000 0.806 282 E CB 1.774 31.488 29.700 0.023 0.000 1.246 282 E HN 0.362 nan 8.360 nan 0.000 0.443 283 L N 1.985 123.213 121.223 0.008 0.000 2.518 283 L HA 0.442 4.784 4.340 0.003 0.000 0.257 283 L C -2.545 174.326 176.870 0.002 0.000 0.980 283 L CA -2.164 52.678 54.840 0.003 0.000 0.837 283 L CB 2.424 44.481 42.059 -0.003 0.000 1.410 283 L HN 0.455 nan 8.230 nan 0.000 0.410 284 P HA -0.004 nan 4.420 nan 0.000 0.263 284 P C 0.105 177.406 177.300 0.002 0.000 1.195 284 P CA -0.209 62.889 63.100 -0.003 0.000 0.762 284 P CB 0.373 32.066 31.700 -0.011 0.000 0.799 285 E N 2.908 123.110 120.200 0.003 0.000 2.453 285 E HA -0.192 4.160 4.350 0.003 0.000 0.207 285 E C -0.158 176.448 176.600 0.011 0.000 1.212 285 E CA 1.092 57.495 56.400 0.005 0.000 0.959 285 E CB -0.494 29.208 29.700 0.003 0.000 0.957 285 E HN 0.588 nan 8.360 nan 0.000 0.540 286 E N -0.811 119.397 120.200 0.014 0.000 2.535 286 E HA 0.088 4.440 4.350 0.003 0.000 0.216 286 E C 1.661 178.290 176.600 0.048 0.000 0.845 286 E CA 0.126 56.541 56.400 0.025 0.000 1.306 286 E CB 0.446 30.151 29.700 0.007 0.000 1.291 286 E HN 0.035 nan 8.360 nan 0.000 0.635 287 V N 1.444 121.375 119.914 0.028 0.000 2.379 287 V HA -0.087 4.035 4.120 0.003 0.000 0.243 287 V C 2.202 178.345 176.094 0.083 0.000 1.035 287 V CA 1.239 63.564 62.300 0.041 0.000 1.035 287 V CB -0.249 31.566 31.823 -0.012 0.000 0.673 287 V HN 0.245 nan 8.190 nan 0.000 0.457 288 L N 0.351 121.597 121.223 0.038 0.000 1.990 288 L HA -0.285 4.057 4.340 0.003 0.000 0.213 288 L C 2.366 179.254 176.870 0.030 0.000 1.072 288 L CA 2.349 57.202 54.840 0.022 0.000 0.755 288 L CB -0.440 41.622 42.059 0.004 0.000 0.889 288 L HN 0.400 nan 8.230 nan 0.000 0.432 289 N N -0.668 118.056 118.700 0.040 0.000 2.061 289 N HA -0.296 4.446 4.740 0.003 0.000 0.193 289 N C 1.626 177.164 175.510 0.047 0.000 1.030 289 N CA 1.923 54.993 53.050 0.033 0.000 0.856 289 N CB -0.390 38.122 38.487 0.041 0.000 1.023 289 N HN 0.445 nan 8.380 nan 0.000 0.424 290 F N 0.423 120.352 119.950 -0.035 0.000 2.134 290 F HA -0.122 4.407 4.527 0.003 0.000 0.299 290 F C 1.972 177.749 175.800 -0.039 0.000 1.097 290 F CA 0.956 58.935 58.000 -0.035 0.000 1.264 290 F CB -0.384 38.592 39.000 -0.041 0.000 1.001 290 F HN -0.146 nan 8.300 nan 0.000 0.479 291 V N 0.729 120.670 119.914 0.045 0.000 2.261 291 V HA -0.306 3.816 4.120 0.003 0.000 0.246 291 V C 2.794 178.809 176.094 -0.132 0.000 1.047 291 V CA 1.885 64.150 62.300 -0.059 0.000 1.015 291 V CB -1.681 30.139 31.823 -0.004 0.000 0.642 291 V HN 0.470 nan 8.190 nan 0.000 0.446 292 A N -0.597 122.171 122.820 -0.086 0.000 1.978 292 A HA -0.261 4.061 4.320 0.003 0.000 0.220 292 A C 2.137 179.652 177.584 -0.115 0.000 1.170 292 A CA 2.043 54.030 52.037 -0.084 0.000 0.636 292 A CB -0.438 18.528 19.000 -0.058 0.000 0.810 292 A HN 0.676 nan 8.150 nan 0.000 0.448 293 E N -0.927 119.171 120.200 -0.169 0.000 2.385 293 E HA 0.004 4.356 4.350 0.003 0.000 0.194 293 E C 0.604 177.061 176.600 -0.237 0.000 1.013 293 E CA 0.392 56.682 56.400 -0.183 0.000 0.866 293 E CB 0.099 29.694 29.700 -0.175 0.000 0.832 293 E HN 0.606 nan 8.360 nan 0.000 0.500 294 N N -0.032 118.464 118.700 -0.340 0.000 2.159 294 N HA 0.052 4.794 4.740 0.003 0.000 0.217 294 N C -0.370 175.041 175.510 -0.165 0.000 1.223 294 N CA 0.203 53.067 53.050 -0.310 0.000 0.896 294 N CB 1.950 40.096 38.487 -0.568 0.000 1.064 294 N HN -0.114 nan 8.380 nan 0.000 0.518 295 V N 3.284 123.126 119.914 -0.119 0.000 2.192 295 V HA 0.103 4.225 4.120 0.003 0.000 0.264 295 V C -0.032 176.049 176.094 -0.022 0.000 1.155 295 V CA -0.297 61.993 62.300 -0.016 0.000 1.005 295 V CB 0.468 32.304 31.823 0.022 0.000 1.201 295 V HN 0.131 nan 8.190 nan 0.000 0.468 296 D N -0.820 119.563 120.400 -0.029 0.000 2.368 296 D HA 0.040 4.682 4.640 0.003 0.000 0.218 296 D C 0.706 176.997 176.300 -0.014 0.000 1.112 296 D CA -0.172 53.810 54.000 -0.030 0.000 0.834 296 D CB 0.428 41.202 40.800 -0.043 0.000 0.953 296 D HN 0.322 nan 8.370 nan 0.000 0.505 297 D N 1.299 121.699 120.400 0.001 0.000 1.966 297 D HA -0.054 4.588 4.640 0.003 0.000 0.256 297 D C 0.931 177.232 176.300 0.002 0.000 0.991 297 D CA 0.861 54.862 54.000 0.002 0.000 0.928 297 D CB -0.262 40.542 40.800 0.007 0.000 1.166 297 D HN 0.341 nan 8.370 nan 0.000 0.469 298 N N 0.038 118.745 118.700 0.010 0.000 2.525 298 N HA 0.186 4.928 4.740 0.003 0.000 0.288 298 N C 0.729 176.248 175.510 0.016 0.000 1.242 298 N CA -0.522 52.533 53.050 0.009 0.000 0.905 298 N CB 1.719 40.214 38.487 0.013 0.000 1.258 298 N HN 0.050 nan 8.380 nan 0.000 0.551 299 L N -0.455 120.773 121.223 0.008 0.000 2.554 299 L HA 0.139 4.481 4.340 0.003 0.000 0.226 299 L C 2.577 179.471 176.870 0.041 0.000 1.137 299 L CA 0.166 55.012 54.840 0.010 0.000 0.863 299 L CB -0.214 41.833 42.059 -0.019 0.000 0.985 299 L HN 0.557 nan 8.230 nan 0.000 0.451 300 R N 0.882 121.412 120.500 0.050 0.000 2.073 300 R HA -0.089 4.253 4.340 0.003 0.000 0.229 300 R C 2.324 178.684 176.300 0.099 0.000 1.120 300 R CA 1.184 57.325 56.100 0.069 0.000 0.967 300 R CB 0.086 30.420 30.300 0.056 0.000 0.862 300 R HN 0.302 nan 8.270 nan 0.000 0.436 301 R N 0.516 121.081 120.500 0.108 0.000 2.073 301 R HA -0.033 4.309 4.340 0.003 0.000 0.229 301 R C 2.392 178.850 176.300 0.265 0.000 1.120 301 R CA 0.827 57.052 56.100 0.208 0.000 0.967 301 R CB -0.456 29.928 30.300 0.140 0.000 0.862 301 R HN 0.231 nan 8.270 nan 0.000 0.436 302 L N 1.443 122.747 121.223 0.134 0.000 2.013 302 L HA -0.247 4.095 4.340 0.003 0.000 0.212 302 L C 2.520 179.413 176.870 0.039 0.000 1.073 302 L CA 1.849 56.728 54.840 0.065 0.000 0.753 302 L CB -0.427 41.643 42.059 0.018 0.000 0.890 302 L HN 0.238 nan 8.230 nan 0.000 0.432 303 R N -0.125 120.407 120.500 0.053 0.000 2.092 303 R HA -0.130 4.212 4.340 0.003 0.000 0.231 303 R C 2.128 178.460 176.300 0.052 0.000 1.119 303 R CA 1.358 57.480 56.100 0.037 0.000 0.970 303 R CB -0.537 29.792 30.300 0.049 0.000 0.864 303 R HN 0.529 nan 8.270 nan 0.000 0.440 304 G N 0.457 109.338 108.800 0.136 0.000 2.491 304 G HA2 -0.336 3.626 3.960 0.003 0.000 0.218 304 G HA3 -0.336 3.626 3.960 0.003 0.000 0.218 304 G C 1.569 176.497 174.900 0.046 0.000 1.180 304 G CA 1.209 46.444 45.100 0.224 0.000 0.774 304 G HN 0.496 nan 8.290 nan 0.000 0.562 305 A N 1.071 123.758 122.820 -0.221 0.000 1.865 305 A HA -0.056 4.266 4.320 0.003 0.000 0.217 305 A C 2.331 179.749 177.584 -0.276 0.000 1.191 305 A CA 1.763 53.399 52.037 -0.667 0.000 0.623 305 A CB -0.406 18.203 19.000 -0.652 0.000 0.826 305 A HN 0.284 nan 8.150 nan 0.000 0.444 306 I N 0.167 120.653 120.570 -0.140 0.000 2.399 306 I HA -0.222 3.950 4.170 0.003 0.000 0.254 306 I C 2.189 178.277 176.117 -0.048 0.000 1.146 306 I CA 1.098 62.352 61.300 -0.076 0.000 1.412 306 I CB -1.193 36.782 38.000 -0.043 0.000 1.076 306 I HN 0.246 nan 8.210 nan 0.000 0.432 307 I N 0.578 121.129 120.570 -0.032 0.000 2.339 307 I HA -0.184 3.988 4.170 0.003 0.000 0.245 307 I C 2.474 178.593 176.117 0.002 0.000 1.096 307 I CA 0.862 62.161 61.300 -0.000 0.000 1.408 307 I CB -1.126 36.890 38.000 0.027 0.000 1.092 307 I HN 0.163 nan 8.210 nan 0.000 0.423 308 K N 1.481 121.868 120.400 -0.022 0.000 2.015 308 K HA -0.236 4.086 4.320 0.003 0.000 0.220 308 K C 2.051 178.654 176.600 0.005 0.000 1.055 308 K CA 1.844 58.124 56.287 -0.012 0.000 0.951 308 K CB -0.605 31.823 32.500 -0.120 0.000 0.725 308 K HN -0.006 nan 8.250 nan 0.000 0.449 309 L N 0.919 122.110 121.223 -0.053 0.000 1.971 309 L HA -0.199 4.143 4.340 0.003 0.000 0.215 309 L C 2.332 179.246 176.870 0.073 0.000 1.072 309 L CA 1.773 56.602 54.840 -0.018 0.000 0.758 309 L CB -0.936 41.079 42.059 -0.075 0.000 0.889 309 L HN 0.310 nan 8.230 nan 0.000 0.433 310 L N -1.451 119.795 121.223 0.038 0.000 2.064 310 L HA -0.311 4.031 4.340 0.003 0.000 0.216 310 L C 2.483 179.395 176.870 0.070 0.000 1.077 310 L CA 1.195 56.066 54.840 0.052 0.000 0.766 310 L CB -0.832 41.244 42.059 0.028 0.000 0.890 310 L HN 0.158 nan 8.230 nan 0.000 0.435 311 V N -1.185 118.771 119.914 0.070 0.000 2.515 311 V HA -0.314 3.808 4.120 0.003 0.000 0.250 311 V C 2.108 178.253 176.094 0.086 0.000 1.058 311 V CA 1.832 64.171 62.300 0.065 0.000 1.064 311 V CB -0.551 31.310 31.823 0.063 0.000 0.675 311 V HN 0.455 nan 8.190 nan 0.000 0.461 312 Y N 0.945 121.241 120.300 -0.007 0.000 2.176 312 Y HA -0.126 4.426 4.550 0.003 0.000 0.291 312 Y C 2.506 178.401 175.900 -0.009 0.000 1.122 312 Y CA 1.724 59.820 58.100 -0.008 0.000 1.128 312 Y CB -0.124 38.328 38.460 -0.014 0.000 1.005 312 Y HN 0.019 nan 8.280 nan 0.000 0.509 313 K N 0.267 120.869 120.400 0.337 0.000 2.442 313 K HA -0.237 4.085 4.320 0.003 0.000 0.200 313 K C 1.602 178.220 176.600 0.030 0.000 1.045 313 K CA 1.338 57.742 56.287 0.195 0.000 0.937 313 K CB -0.021 32.568 32.500 0.148 0.000 0.757 313 K HN 0.390 nan 8.250 nan 0.000 0.474 314 E N -0.242 119.958 120.200 -0.000 0.000 2.012 314 E HA -0.073 4.279 4.350 0.003 0.000 0.192 314 E C 1.593 178.142 176.600 -0.085 0.000 0.977 314 E CA 1.686 58.069 56.400 -0.028 0.000 0.832 314 E CB -0.369 29.324 29.700 -0.012 0.000 0.790 314 E HN 0.023 nan 8.360 nan 0.000 0.466 315 T N 0.398 114.874 114.554 -0.130 0.000 2.452 315 T HA -0.156 4.196 4.350 0.003 0.000 0.251 315 T C 0.527 175.094 174.700 -0.222 0.000 1.232 315 T CA 1.952 63.951 62.100 -0.168 0.000 1.226 315 T CB -0.996 67.752 68.868 -0.201 0.000 0.864 315 T HN 0.254 nan 8.240 nan 0.000 0.399 316 T N 2.002 116.306 114.554 -0.417 0.000 2.741 316 T HA 0.164 4.516 4.350 0.003 0.000 0.237 316 T C 1.545 176.137 174.700 -0.181 0.000 1.065 316 T CA 0.305 62.178 62.100 -0.379 0.000 1.560 316 T CB -0.331 68.092 68.868 -0.742 0.000 1.071 316 T HN 0.534 nan 8.240 nan 0.000 0.542 317 G N 3.737 112.473 108.800 -0.107 0.000 2.562 317 G HA2 -0.270 3.692 3.960 0.003 0.000 0.223 317 G HA3 -0.270 3.692 3.960 0.003 0.000 0.223 317 G C 0.777 175.665 174.900 -0.021 0.000 1.102 317 G CA 0.967 46.036 45.100 -0.053 0.000 0.742 317 G HN 0.730 nan 8.290 nan 0.000 0.587 318 K N -0.054 120.340 120.400 -0.011 0.000 2.273 318 K HA 0.375 4.697 4.320 0.003 0.000 0.240 318 K C 0.493 177.132 176.600 0.066 0.000 1.056 318 K CA -0.695 55.607 56.287 0.025 0.000 0.910 318 K CB 0.707 33.227 32.500 0.034 0.000 1.196 318 K HN -0.058 nan 8.250 nan 0.000 0.509 319 E N -0.098 120.142 120.200 0.067 0.000 3.136 319 E HA 0.173 4.525 4.350 0.003 0.000 0.271 319 E C -0.794 175.878 176.600 0.120 0.000 1.454 319 E CA -0.375 56.070 56.400 0.076 0.000 1.194 319 E CB 0.873 30.595 29.700 0.037 0.000 1.175 319 E HN 0.369 nan 8.360 nan 0.000 0.726 320 V N 2.132 122.077 119.914 0.051 0.000 2.482 320 V HA 0.116 4.238 4.120 0.003 0.000 0.295 320 V C -0.523 175.534 176.094 -0.063 0.000 1.026 320 V CA -0.834 61.450 62.300 -0.028 0.000 0.856 320 V CB 1.492 33.258 31.823 -0.096 0.000 1.001 320 V HN 0.649 nan 8.190 nan 0.000 0.424 321 D N 3.661 124.014 120.400 -0.078 0.000 2.387 321 D HA 0.306 4.948 4.640 0.003 0.000 0.251 321 D C 1.174 177.392 176.300 -0.137 0.000 1.141 321 D CA -0.667 53.283 54.000 -0.084 0.000 0.987 321 D CB 1.142 41.904 40.800 -0.064 0.000 1.116 321 D HN 0.210 nan 8.370 nan 0.000 0.491 322 L N 0.959 122.093 121.223 -0.148 0.000 1.951 322 L HA -0.225 4.117 4.340 0.003 0.000 0.222 322 L C 1.989 178.685 176.870 -0.291 0.000 1.078 322 L CA 2.080 56.779 54.840 -0.236 0.000 0.778 322 L CB -0.927 40.994 42.059 -0.231 0.000 0.893 322 L HN 0.558 nan 8.230 nan 0.000 0.436 323 K N -0.474 119.792 120.400 -0.223 0.000 2.144 323 K HA -0.263 4.059 4.320 0.003 0.000 0.209 323 K C 1.854 178.341 176.600 -0.187 0.000 1.047 323 K CA 2.198 58.367 56.287 -0.197 0.000 0.927 323 K CB -0.389 32.035 32.500 -0.126 0.000 0.716 323 K HN 0.601 nan 8.250 nan 0.000 0.454 324 E N 0.692 120.781 120.200 -0.185 0.000 2.031 324 E HA -0.184 4.168 4.350 0.003 0.000 0.193 324 E C 2.206 178.646 176.600 -0.267 0.000 0.994 324 E CA 1.095 57.367 56.400 -0.214 0.000 0.800 324 E CB -0.238 29.312 29.700 -0.250 0.000 0.752 324 E HN 0.353 nan 8.360 nan 0.000 0.447 325 A N 1.525 124.175 122.820 -0.284 0.000 1.948 325 A HA -0.206 4.116 4.320 0.003 0.000 0.220 325 A C 2.232 179.707 177.584 -0.181 0.000 1.177 325 A CA 1.264 53.151 52.037 -0.250 0.000 0.636 325 A CB -0.781 18.096 19.000 -0.204 0.000 0.815 325 A HN 0.177 nan 8.150 nan 0.000 0.449 326 I N -0.928 119.502 120.570 -0.234 0.000 2.264 326 I HA -0.242 3.929 4.170 0.003 0.000 0.248 326 I C 2.459 178.546 176.117 -0.051 0.000 1.111 326 I CA 1.474 62.678 61.300 -0.159 0.000 1.382 326 I CB -0.317 37.516 38.000 -0.279 0.000 1.060 326 I HN 0.464 nan 8.210 nan 0.000 0.418 327 L N 0.730 121.907 121.223 -0.077 0.000 2.068 327 L HA -0.097 4.245 4.340 0.003 0.000 0.204 327 L C 2.274 179.137 176.870 -0.011 0.000 1.076 327 L CA 1.626 56.447 54.840 -0.031 0.000 0.753 327 L CB -0.474 41.562 42.059 -0.039 0.000 0.910 327 L HN 0.073 nan 8.230 nan 0.000 0.439 328 L N -0.437 120.748 121.223 -0.064 0.000 2.012 328 L HA -0.188 4.154 4.340 0.003 0.000 0.210 328 L C 1.260 178.136 176.870 0.010 0.000 1.073 328 L CA 1.056 55.867 54.840 -0.048 0.000 0.748 328 L CB -0.482 41.480 42.059 -0.162 0.000 0.891 328 L HN 0.198 nan 8.230 nan 0.000 0.431 329 L N 0.380 121.593 121.223 -0.017 0.000 2.648 329 L HA 0.072 4.414 4.340 0.003 0.000 0.238 329 L C 1.209 178.202 176.870 0.205 0.000 1.316 329 L CA 0.052 54.912 54.840 0.032 0.000 1.241 329 L CB -0.165 41.841 42.059 -0.088 0.000 1.499 329 L HN 0.147 nan 8.230 nan 0.000 0.411 330 K N -0.287 120.245 120.400 0.220 0.000 2.334 330 K HA 0.037 4.359 4.320 0.003 0.000 0.195 330 K C 0.617 177.328 176.600 0.184 0.000 1.045 330 K CA 0.340 56.731 56.287 0.173 0.000 1.004 330 K CB 0.519 33.083 32.500 0.107 0.000 0.837 330 K HN 0.375 nan 8.250 nan 0.000 0.510 331 D N -0.177 120.371 120.400 0.245 0.000 2.325 331 D HA 0.025 4.667 4.640 0.003 0.000 0.225 331 D C 0.376 176.611 176.300 -0.108 0.000 1.096 331 D CA 0.511 54.535 54.000 0.039 0.000 0.844 331 D CB 0.320 41.075 40.800 -0.074 0.000 0.925 331 D HN 0.128 nan 8.370 nan 0.000 0.513 332 F N -0.435 119.528 119.950 0.021 0.000 2.724 332 F HA 0.307 4.836 4.527 0.003 0.000 0.306 332 F C 1.982 177.783 175.800 0.001 0.000 1.100 332 F CA -0.167 57.840 58.000 0.012 0.000 1.255 332 F CB 0.350 39.359 39.000 0.014 0.000 1.072 332 F HN -0.118 nan 8.300 nan 0.000 0.589 333 I N -1.060 119.623 120.570 0.189 0.000 3.265 333 I HA 0.070 4.242 4.170 0.003 0.000 0.282 333 I C 0.533 176.683 176.117 0.055 0.000 1.207 333 I CA 0.703 62.061 61.300 0.097 0.000 1.449 333 I CB 0.283 38.346 38.000 0.106 0.000 1.121 333 I HN -0.250 nan 8.210 nan 0.000 0.442 334 K N 1.922 122.354 120.400 0.053 0.000 3.262 334 K HA 0.347 4.669 4.320 0.003 0.000 0.166 334 K C -2.391 174.214 176.600 0.009 0.000 1.091 334 K CA -0.907 55.396 56.287 0.027 0.000 0.798 334 K CB 0.872 33.391 32.500 0.032 0.000 0.953 334 K HN 0.057 nan 8.250 nan 0.000 0.588 335 P HA 0.000 nan 4.420 nan 0.000 0.216 335 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 335 P CB 0.000 31.639 31.700 -0.102 0.000 0.726