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 3bv6_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKVNEITRES WILSTFPEWG TWLNEEIEQT VVEPNTFSMW WLGCTGIWLK DATA SEQUENCE SAGNTNLSID FWCGTGKKTQ KNRLMNTQHQ MMRMGGVEAL QPNLRTSIFP DATA SEQUENCE LDPFAIKEID AVLASHDHAD HIDVNVAAAV LQNCGEHVKF IGPQACVDLW DATA SEQUENCE LGWGVPQERC IVAKVGDVLE IGDVKIRVLD SFDRTALVTL PKGVSSYDKA DATA SEQUENCE ILDGMDERAV NYLIETSGGS VYHSGDSHYS NYYAKHGNDY QIDVALLSYG DATA SEQUENCE ENPRGVTDKM TSSDVLRAAE SLDCQVVVPF HHDIWANFQN DPREIEVLWN DATA SEQUENCE MKKDRLQYQF APFFWQVGGK YTYPTDKGRM HYQHFRGFQD IFKNEPELPY DATA SEQUENCE KAFL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.601 174.600 0.002 0.000 1.055 2 S CA 0.000 58.203 58.200 0.005 0.000 1.107 2 S CB 0.000 63.203 63.200 0.004 0.000 0.593 3 K N 1.868 122.271 120.400 0.004 0.000 2.565 3 K HA 0.642 4.962 4.320 0.000 0.000 0.249 3 K C 0.340 176.941 176.600 0.001 0.000 0.958 3 K CA -0.778 55.510 56.287 0.001 0.000 0.806 3 K CB 0.950 33.451 32.500 0.002 0.000 1.194 3 K HN 0.287 nan 8.250 nan 0.000 0.434 4 V N 3.152 123.063 119.914 -0.005 0.000 2.282 4 V HA -0.310 3.810 4.120 0.000 0.000 0.249 4 V C 1.398 177.490 176.094 -0.004 0.000 1.057 4 V CA 2.245 64.539 62.300 -0.009 0.000 1.032 4 V CB -0.435 31.380 31.823 -0.014 0.000 0.645 4 V HN 0.759 nan 8.190 nan 0.000 0.447 5 N N 0.000 118.699 118.700 -0.002 0.000 2.223 5 N HA -0.153 4.587 4.740 0.000 0.000 0.185 5 N C 1.675 177.189 175.510 0.005 0.000 1.016 5 N CA 1.245 54.295 53.050 0.001 0.000 0.863 5 N CB -0.248 38.239 38.487 -0.000 0.000 0.983 5 N HN 0.644 nan 8.380 nan 0.000 0.429 6 E N -0.107 120.097 120.200 0.008 0.000 2.502 6 E HA 0.127 4.477 4.350 0.000 0.000 0.194 6 E C 0.069 176.682 176.600 0.022 0.000 1.062 6 E CA 0.024 56.432 56.400 0.012 0.000 0.867 6 E CB 0.424 30.130 29.700 0.011 0.000 0.888 6 E HN 0.329 nan 8.360 nan 0.000 0.510 7 I N 1.728 122.312 120.570 0.023 0.000 2.353 7 I HA 0.120 4.290 4.170 0.000 0.000 0.293 7 I C 0.393 176.537 176.117 0.045 0.000 0.992 7 I CA -0.443 60.881 61.300 0.041 0.000 1.268 7 I CB 1.494 39.516 38.000 0.036 0.000 1.387 7 I HN -0.083 nan 8.210 nan 0.000 0.478 8 T N 1.954 116.551 114.554 0.072 0.000 2.916 8 T HA 0.373 4.724 4.350 0.000 0.000 0.292 8 T C 0.832 175.618 174.700 0.143 0.000 1.064 8 T CA -0.863 61.283 62.100 0.077 0.000 1.011 8 T CB 2.097 71.000 68.868 0.058 0.000 1.152 8 T HN 0.652 nan 8.240 nan 0.000 0.510 9 R N 0.566 121.154 120.500 0.147 0.000 2.096 9 R HA -0.203 4.137 4.340 0.000 0.000 0.240 9 R C 2.114 178.565 176.300 0.252 0.000 1.139 9 R CA 2.336 58.591 56.100 0.258 0.000 0.952 9 R CB -0.421 29.993 30.300 0.190 0.000 0.854 9 R HN 0.924 nan 8.270 nan 0.000 0.436 10 E N 0.112 120.387 120.200 0.125 0.000 2.085 10 E HA -0.202 4.148 4.350 0.000 0.000 0.194 10 E C 1.859 178.492 176.600 0.054 0.000 0.994 10 E CA 1.885 58.320 56.400 0.058 0.000 0.801 10 E CB -0.073 29.640 29.700 0.022 0.000 0.743 10 E HN 0.521 nan 8.360 nan 0.000 0.453 11 S N -0.238 115.514 115.700 0.086 0.000 2.383 11 S HA -0.182 4.288 4.470 0.000 0.000 0.227 11 S C 1.825 176.495 174.600 0.116 0.000 1.026 11 S CA 0.839 59.083 58.200 0.074 0.000 0.981 11 S CB -0.865 62.377 63.200 0.070 0.000 0.818 11 S HN 0.632 nan 8.310 nan 0.000 0.472 12 W N 2.612 123.922 121.300 0.017 0.000 2.333 12 W HA -0.028 4.632 4.660 0.000 0.000 0.316 12 W C 1.745 178.305 176.519 0.069 0.000 1.215 12 W CA 1.260 58.621 57.345 0.026 0.000 1.278 12 W CB -0.773 28.709 29.460 0.035 0.000 1.154 12 W HN 0.270 nan 8.180 nan 0.000 0.486 13 I N 0.663 121.030 120.570 -0.339 0.000 2.118 13 I HA -0.383 3.787 4.170 0.000 0.000 0.241 13 I C 2.555 178.565 176.117 -0.178 0.000 1.070 13 I CA 1.885 62.941 61.300 -0.407 0.000 1.327 13 I CB -0.929 36.906 38.000 -0.275 0.000 1.034 13 I HN 0.028 nan 8.210 nan 0.000 0.405 14 L N 0.363 121.514 121.223 -0.120 0.000 2.191 14 L HA -0.167 4.173 4.340 0.000 0.000 0.212 14 L C 2.584 179.397 176.870 -0.095 0.000 1.103 14 L CA 1.456 56.239 54.840 -0.094 0.000 0.769 14 L CB -0.560 41.455 42.059 -0.073 0.000 0.908 14 L HN 0.393 nan 8.230 nan 0.000 0.438 15 S N -2.863 112.774 115.700 -0.105 0.000 2.501 15 S HA -0.029 4.441 4.470 0.000 0.000 0.220 15 S C 1.714 176.216 174.600 -0.162 0.000 0.997 15 S CA 0.735 58.882 58.200 -0.090 0.000 0.919 15 S CB -0.009 63.174 63.200 -0.028 0.000 0.778 15 S HN 0.284 nan 8.310 nan 0.000 0.523 16 T N 0.910 115.270 114.554 -0.324 0.000 3.033 16 T HA 0.401 4.751 4.350 0.000 0.000 0.248 16 T C -0.147 174.151 174.700 -0.670 0.000 1.040 16 T CA 0.294 62.045 62.100 -0.582 0.000 1.133 16 T CB -0.129 68.119 68.868 -1.034 0.000 0.895 16 T HN 0.350 nan 8.240 nan 0.000 0.465 17 F N 2.077 121.868 119.950 -0.264 0.000 2.507 17 F HA 0.523 5.050 4.527 0.000 0.000 0.327 17 F C -1.997 173.688 175.800 -0.192 0.000 1.068 17 F CA -2.738 55.115 58.000 -0.246 0.000 0.965 17 F CB 0.394 39.172 39.000 -0.369 0.000 1.192 17 F HN -0.147 nan 8.300 nan 0.000 0.476 18 P HA 0.152 nan 4.420 nan 0.000 0.272 18 P C -0.067 177.292 177.300 0.098 0.000 1.230 18 P CA -0.169 62.970 63.100 0.065 0.000 0.788 18 P CB 1.042 32.770 31.700 0.046 0.000 0.949 19 E N 0.270 120.559 120.200 0.148 0.000 2.130 19 E HA -0.173 4.177 4.350 0.000 0.000 0.196 19 E C 0.904 177.694 176.600 0.317 0.000 0.998 19 E CA 1.837 58.335 56.400 0.164 0.000 0.806 19 E CB -0.375 29.465 29.700 0.233 0.000 0.738 19 E HN 0.548 nan 8.360 nan 0.000 0.459 20 W N 0.312 121.607 121.300 -0.008 0.000 3.239 20 W HA 0.435 5.095 4.660 -0.000 0.000 0.348 20 W C 1.341 177.899 176.519 0.065 0.000 1.183 20 W CA 0.387 57.729 57.345 -0.005 0.000 1.819 20 W CB -0.355 29.108 29.460 0.006 0.000 1.091 20 W HN 0.208 nan 8.180 nan 0.000 0.629 21 G N 1.361 110.305 108.800 0.240 0.000 2.651 21 G HA2 -0.441 3.519 3.960 0.000 0.000 0.315 21 G HA3 -0.441 3.519 3.960 0.000 0.000 0.315 21 G C 1.035 176.047 174.900 0.186 0.000 1.258 21 G CA 2.107 47.303 45.100 0.159 0.000 1.002 21 G HN 0.373 nan 8.290 nan 0.000 0.551 22 T N -3.215 111.430 114.554 0.152 0.000 3.134 22 T HA 0.217 4.567 4.350 0.000 0.000 0.260 22 T C 1.497 176.264 174.700 0.112 0.000 1.027 22 T CA 0.873 63.035 62.100 0.103 0.000 0.913 22 T CB 0.028 68.915 68.868 0.031 0.000 1.046 22 T HN 0.711 nan 8.240 nan 0.000 0.553 23 W N 1.411 122.729 121.300 0.030 0.000 2.302 23 W HA -0.218 4.442 4.660 0.000 0.000 0.320 23 W C 1.395 177.911 176.519 -0.005 0.000 1.241 23 W CA 0.958 58.302 57.345 -0.001 0.000 1.264 23 W CB -0.632 28.810 29.460 -0.030 0.000 1.154 23 W HN 0.402 nan 8.180 nan 0.000 0.483 24 L N 1.671 123.109 121.223 0.359 0.000 2.209 24 L HA -0.094 4.246 4.340 0.000 0.000 0.207 24 L C 2.280 179.011 176.870 -0.232 0.000 1.094 24 L CA 1.636 56.557 54.840 0.135 0.000 0.790 24 L CB -1.184 41.009 42.059 0.224 0.000 0.932 24 L HN -0.100 nan 8.230 nan 0.000 0.447 25 N N 0.053 118.639 118.700 -0.191 0.000 2.036 25 N HA -0.256 4.484 4.740 0.000 0.000 0.195 25 N C 1.615 176.934 175.510 -0.319 0.000 1.037 25 N CA 2.051 54.919 53.050 -0.303 0.000 0.855 25 N CB -0.127 38.261 38.487 -0.166 0.000 1.033 25 N HN 0.536 nan 8.380 nan 0.000 0.423 26 E N 0.705 120.755 120.200 -0.249 0.000 2.051 26 E HA -0.199 4.151 4.350 0.000 0.000 0.192 26 E C 1.876 178.293 176.600 -0.305 0.000 0.991 26 E CA 0.920 57.160 56.400 -0.266 0.000 0.799 26 E CB -0.073 29.455 29.700 -0.286 0.000 0.748 26 E HN 0.289 nan 8.360 nan 0.000 0.449 27 E N 1.128 121.123 120.200 -0.341 0.000 2.070 27 E HA -0.200 4.150 4.350 0.000 0.000 0.197 27 E C 1.858 178.266 176.600 -0.321 0.000 1.004 27 E CA 1.270 57.506 56.400 -0.273 0.000 0.805 27 E CB -0.193 29.422 29.700 -0.141 0.000 0.744 27 E HN 0.240 nan 8.360 nan 0.000 0.451 28 I N 0.440 120.644 120.570 -0.611 0.000 2.142 28 I HA -0.268 3.902 4.170 0.000 0.000 0.240 28 I C 2.299 178.164 176.117 -0.421 0.000 1.078 28 I CA 1.636 62.407 61.300 -0.882 0.000 1.343 28 I CB -0.380 36.797 38.000 -1.372 0.000 1.046 28 I HN 0.192 nan 8.210 nan 0.000 0.405 29 E N 0.435 120.426 120.200 -0.349 0.000 2.118 29 E HA -0.283 4.067 4.350 0.000 0.000 0.195 29 E C 2.057 178.593 176.600 -0.106 0.000 0.992 29 E CA 1.169 57.459 56.400 -0.184 0.000 0.804 29 E CB -0.130 29.468 29.700 -0.170 0.000 0.741 29 E HN 0.583 nan 8.360 nan 0.000 0.458 30 Q N 0.156 119.883 119.800 -0.121 0.000 2.451 30 Q HA 0.038 4.378 4.340 0.000 0.000 0.206 30 Q C 0.029 176.019 176.000 -0.017 0.000 0.947 30 Q CA 0.322 56.080 55.803 -0.074 0.000 0.937 30 Q CB 0.542 29.216 28.738 -0.107 0.000 1.025 30 Q HN 0.045 nan 8.270 nan 0.000 0.511 31 T N 1.018 115.587 114.554 0.026 0.000 2.814 31 T HA 0.190 4.540 4.350 0.000 0.000 0.297 31 T C -0.249 174.522 174.700 0.118 0.000 0.956 31 T CA -0.162 62.014 62.100 0.127 0.000 1.123 31 T CB 1.235 70.299 68.868 0.327 0.000 0.902 31 T HN -0.145 nan 8.240 nan 0.000 0.528 32 V N 5.199 125.167 119.914 0.089 0.000 2.318 32 V HA 0.193 4.313 4.120 0.000 0.000 0.271 32 V C 0.302 176.444 176.094 0.080 0.000 1.030 32 V CA -0.779 61.564 62.300 0.072 0.000 0.844 32 V CB 1.042 32.888 31.823 0.038 0.000 1.015 32 V HN 0.702 nan 8.190 nan 0.000 0.460 33 V N 5.427 125.403 119.914 0.103 0.000 2.439 33 V HA 0.183 4.303 4.120 0.000 0.000 0.271 33 V C 0.707 176.836 176.094 0.058 0.000 1.040 33 V CA -0.524 61.832 62.300 0.093 0.000 1.002 33 V CB 0.584 32.493 31.823 0.142 0.000 1.000 33 V HN 0.769 nan 8.190 nan 0.000 0.477 34 E N 6.945 127.162 120.200 0.028 0.000 2.415 34 E HA 0.170 4.520 4.350 0.000 0.000 0.262 34 E C -2.224 174.389 176.600 0.022 0.000 1.038 34 E CA -1.838 54.569 56.400 0.012 0.000 0.921 34 E CB 0.193 29.884 29.700 -0.015 0.000 0.950 34 E HN 0.422 nan 8.360 nan 0.000 0.438 35 P HA -0.043 nan 4.420 nan 0.000 0.267 35 P C -0.167 177.146 177.300 0.023 0.000 1.200 35 P CA 0.085 63.200 63.100 0.025 0.000 0.772 35 P CB 0.350 32.060 31.700 0.017 0.000 0.855 36 N N -1.604 117.121 118.700 0.042 0.000 2.747 36 N HA -0.125 4.615 4.740 0.000 0.000 0.249 36 N C 0.002 175.547 175.510 0.057 0.000 1.107 36 N CA 1.639 54.719 53.050 0.050 0.000 0.707 36 N CB -1.973 36.528 38.487 0.024 0.000 1.054 36 N HN 0.746 nan 8.380 nan 0.000 0.555 37 T N -2.722 111.878 114.554 0.078 0.000 2.864 37 T HA 0.815 5.165 4.350 0.000 0.000 0.299 37 T C -0.567 174.246 174.700 0.190 0.000 1.166 37 T CA -0.965 61.171 62.100 0.059 0.000 1.007 37 T CB 2.461 71.291 68.868 -0.062 0.000 1.219 37 T HN 0.244 nan 8.240 nan 0.000 0.506 38 F N -1.075 118.883 119.950 0.013 0.000 2.626 38 F HA 0.884 5.411 4.527 0.000 0.000 0.311 38 F C -0.964 174.824 175.800 -0.019 0.000 1.088 38 F CA -0.983 57.034 58.000 0.028 0.000 0.949 38 F CB 1.646 40.676 39.000 0.051 0.000 1.322 38 F HN 0.653 nan 8.300 nan 0.000 0.461 39 S N 2.371 118.113 115.700 0.070 0.000 2.542 39 S HA 0.811 5.281 4.470 0.000 0.000 0.293 39 S C -0.857 173.735 174.600 -0.013 0.000 1.089 39 S CA -0.795 57.284 58.200 -0.203 0.000 0.961 39 S CB 1.738 64.748 63.200 -0.316 0.000 1.062 39 S HN 0.674 nan 8.310 nan 0.000 0.483 40 M N 1.906 121.397 119.600 -0.181 0.000 2.593 40 M HA 0.521 5.001 4.480 0.000 0.000 0.290 40 M C -1.689 174.697 176.300 0.144 0.000 1.244 40 M CA -0.434 55.007 55.300 0.235 0.000 0.857 40 M CB 2.158 35.022 32.600 0.441 0.000 1.738 40 M HN 0.529 nan 8.290 nan 0.000 0.461 41 W N 0.914 122.528 121.300 0.522 0.000 2.819 41 W HA 0.303 4.963 4.660 -0.000 0.000 0.337 41 W C -1.422 175.176 176.519 0.131 0.000 1.077 41 W CA -0.636 56.912 57.345 0.339 0.000 1.226 41 W CB 1.733 31.319 29.460 0.210 0.000 1.419 41 W HN 0.658 nan 8.180 nan 0.000 0.502 42 W N 4.859 125.877 121.300 -0.470 0.000 2.332 42 W HA 0.372 5.032 4.660 -0.000 0.000 0.306 42 W C -0.132 176.204 176.519 -0.306 0.000 1.149 42 W CA -0.875 56.100 57.345 -0.617 0.000 1.271 42 W CB 0.436 29.035 29.460 -1.435 0.000 1.243 42 W HN 0.306 nan 8.180 nan 0.000 0.459 43 L N 6.881 128.115 121.223 0.018 0.000 2.628 43 L HA 0.351 4.691 4.340 0.000 0.000 0.229 43 L C 1.127 177.796 176.870 -0.336 0.000 1.137 43 L CA 0.343 55.071 54.840 -0.187 0.000 0.909 43 L CB -1.022 40.942 42.059 -0.158 0.000 1.137 43 L HN 0.718 nan 8.230 nan 0.000 0.470 44 G N -1.330 107.064 108.800 -0.676 0.000 2.675 44 G HA2 -0.136 3.824 3.960 0.000 0.000 0.686 44 G HA3 -0.136 3.824 3.960 0.000 0.000 0.686 44 G C 0.006 174.758 174.900 -0.246 0.000 1.215 44 G CA -0.733 43.938 45.100 -0.717 0.000 0.777 44 G HN 0.189 nan 8.290 nan 0.000 0.638 45 C N -0.587 118.568 119.300 -0.241 0.000 0.385 45 C HA -0.292 4.168 4.460 0.000 0.000 0.026 45 C C 2.700 177.550 174.990 -0.232 0.000 0.223 45 C CA 3.712 62.519 59.018 -0.351 0.000 0.515 45 C CB -1.138 26.284 27.740 -0.531 0.000 3.212 45 C HN 2.882 nan 8.230 nan 0.000 1.116 46 T N 0.326 114.603 114.554 -0.461 0.000 3.129 46 T HA 0.483 4.833 4.350 0.000 0.000 0.267 46 T C 0.498 175.308 174.700 0.184 0.000 1.018 46 T CA 1.137 62.916 62.100 -0.535 0.000 0.903 46 T CB -0.183 68.270 68.868 -0.691 0.000 1.067 46 T HN 1.846 nan 8.240 nan 0.000 0.549 47 G N 1.939 110.886 108.800 0.245 0.000 2.365 47 G HA2 0.508 4.468 3.960 0.000 0.000 0.249 47 G HA3 0.508 4.468 3.960 0.000 0.000 0.249 47 G C -0.546 174.620 174.900 0.443 0.000 1.288 47 G CA -0.283 45.031 45.100 0.356 0.000 0.887 47 G HN 0.460 nan 8.290 nan 0.000 0.524 48 I N 2.295 123.111 120.570 0.409 0.000 2.582 48 I HA 0.317 4.487 4.170 0.000 0.000 0.292 48 I C -0.927 175.385 176.117 0.324 0.000 1.066 48 I CA -1.047 60.514 61.300 0.435 0.000 1.053 48 I CB 2.195 40.504 38.000 0.515 0.000 1.241 48 I HN 0.579 nan 8.210 nan 0.000 0.421 49 W N 7.854 129.304 121.300 0.250 0.000 2.391 49 W HA 0.536 5.196 4.660 0.000 0.000 0.311 49 W C -1.694 175.060 176.519 0.391 0.000 1.087 49 W CA -0.661 56.818 57.345 0.224 0.000 1.209 49 W CB 1.723 31.275 29.460 0.154 0.000 1.273 49 W HN 0.392 nan 8.180 nan 0.000 0.482 50 L N 6.825 128.105 121.223 0.095 0.000 2.346 50 L HA 0.538 4.878 4.340 0.000 0.000 0.276 50 L C -0.894 176.155 176.870 0.299 0.000 1.006 50 L CA -0.517 54.493 54.840 0.283 0.000 0.817 50 L CB 1.649 43.776 42.059 0.112 0.000 1.272 50 L HN 0.424 nan 8.230 nan 0.000 0.421 51 K N 3.335 124.023 120.400 0.480 0.000 2.578 51 K HA 0.429 4.749 4.320 0.000 0.000 0.250 51 K C -0.774 176.021 176.600 0.326 0.000 0.955 51 K CA -0.497 56.052 56.287 0.437 0.000 0.825 51 K CB 1.516 34.402 32.500 0.645 0.000 1.151 51 K HN 0.779 nan 8.250 nan 0.000 0.432 52 S N 2.366 118.193 115.700 0.211 0.000 2.681 52 S HA 0.364 4.834 4.470 0.000 0.000 0.270 52 S C 1.298 175.990 174.600 0.153 0.000 1.209 52 S CA -0.155 58.147 58.200 0.171 0.000 0.988 52 S CB 1.508 64.757 63.200 0.083 0.000 1.006 52 S HN 0.660 nan 8.310 nan 0.000 0.558 53 A N 0.596 123.493 122.820 0.127 0.000 2.015 53 A HA 0.202 4.522 4.320 0.000 0.000 0.219 53 A C 1.895 179.523 177.584 0.074 0.000 1.163 53 A CA 1.259 53.353 52.037 0.096 0.000 0.646 53 A CB -1.459 17.588 19.000 0.079 0.000 0.806 53 A HN 1.168 nan 8.150 nan 0.000 0.448 54 G N -1.245 107.594 108.800 0.065 0.000 3.262 54 G HA2 0.163 4.123 3.960 0.000 0.000 0.228 54 G HA3 0.163 4.123 3.960 0.000 0.000 0.228 54 G C 0.429 175.361 174.900 0.054 0.000 1.197 54 G CA 0.409 45.537 45.100 0.047 0.000 0.819 54 G HN 0.726 nan 8.290 nan 0.000 0.531 55 N N -0.638 118.110 118.700 0.080 0.000 2.747 55 N HA -0.174 4.566 4.740 0.000 0.000 0.249 55 N C -0.397 175.167 175.510 0.090 0.000 1.107 55 N CA 0.395 53.502 53.050 0.095 0.000 0.707 55 N CB -1.066 37.466 38.487 0.076 0.000 1.054 55 N HN 0.229 nan 8.380 nan 0.000 0.555 56 T N 1.326 115.925 114.554 0.075 0.000 2.869 56 T HA 0.312 4.662 4.350 0.000 0.000 0.295 56 T C -0.140 174.596 174.700 0.060 0.000 0.987 56 T CA -0.053 62.074 62.100 0.045 0.000 1.109 56 T CB 0.919 69.790 68.868 0.004 0.000 0.932 56 T HN 0.256 nan 8.240 nan 0.000 0.518 57 N N 2.379 121.091 118.700 0.020 0.000 2.399 57 N HA 0.557 5.297 4.740 0.000 0.000 0.284 57 N C -1.245 174.040 175.510 -0.375 0.000 1.025 57 N CA -0.542 52.475 53.050 -0.055 0.000 0.885 57 N CB 1.469 40.098 38.487 0.236 0.000 1.339 57 N HN 0.395 nan 8.380 nan 0.000 0.487 58 L N 0.626 121.488 121.223 -0.601 0.000 2.362 58 L HA 0.653 4.993 4.340 0.000 0.000 0.271 58 L C -0.200 176.121 176.870 -0.914 0.000 1.002 58 L CA -0.879 53.590 54.840 -0.619 0.000 0.818 58 L CB 2.044 43.876 42.059 -0.379 0.000 1.298 58 L HN 0.420 nan 8.230 nan 0.000 0.420 59 S N 3.088 118.349 115.700 -0.732 0.000 2.472 59 S HA 0.771 5.241 4.470 0.000 0.000 0.303 59 S C -0.771 173.707 174.600 -0.204 0.000 1.099 59 S CA -0.490 57.419 58.200 -0.486 0.000 1.077 59 S CB 0.702 63.707 63.200 -0.326 0.000 1.031 59 S HN 0.456 nan 8.310 nan 0.000 0.487 60 I N 3.317 123.860 120.570 -0.046 0.000 2.478 60 I HA 0.349 4.519 4.170 0.000 0.000 0.287 60 I C -0.674 175.517 176.117 0.123 0.000 1.042 60 I CA -0.646 60.631 61.300 -0.038 0.000 1.067 60 I CB 1.855 39.776 38.000 -0.131 0.000 1.233 60 I HN 0.578 nan 8.210 nan 0.000 0.431 61 D N 3.281 123.773 120.400 0.153 0.000 2.837 61 D HA -0.258 4.382 4.640 0.000 0.000 0.230 61 D C -0.285 176.196 176.300 0.301 0.000 1.152 61 D CA 0.990 55.123 54.000 0.222 0.000 0.736 61 D CB -1.007 39.947 40.800 0.257 0.000 1.084 61 D HN 0.331 nan 8.370 nan 0.000 0.429 62 F N 0.838 120.875 119.950 0.146 0.000 2.533 62 F HA 0.354 4.881 4.527 0.000 0.000 0.378 62 F C -0.075 175.840 175.800 0.191 0.000 1.070 62 F CA -1.120 56.968 58.000 0.147 0.000 1.172 62 F CB 0.142 39.227 39.000 0.141 0.000 1.085 62 F HN 0.077 nan 8.300 nan 0.000 0.552 63 W N 7.595 128.881 121.300 -0.023 0.000 2.600 63 W HA 0.457 5.117 4.660 -0.000 0.000 0.325 63 W C -1.234 175.094 176.519 -0.319 0.000 1.034 63 W CA -1.363 55.846 57.345 -0.228 0.000 1.226 63 W CB 1.501 30.833 29.460 -0.213 0.000 1.379 63 W HN 0.496 nan 8.180 nan 0.000 0.466 64 C N 5.560 124.366 119.300 -0.824 0.000 2.742 64 C HA 0.531 4.991 4.460 0.000 0.000 0.283 64 C C 1.101 175.731 174.990 -0.601 0.000 1.451 64 C CA -0.120 58.554 59.018 -0.573 0.000 1.785 64 C CB -1.163 26.364 27.740 -0.356 0.000 2.664 64 C HN 0.781 nan 8.230 nan 0.000 0.544 65 G N 0.239 108.084 108.800 -1.591 0.000 2.531 65 G HA2 0.583 4.543 3.960 0.000 0.000 0.313 65 G HA3 0.583 4.543 3.960 0.000 0.000 0.313 65 G C -0.410 173.955 174.900 -0.891 0.000 1.238 65 G CA 0.153 44.691 45.100 -0.936 0.000 0.994 65 G HN 0.246 nan 8.290 nan 0.000 0.493 66 T N -2.547 111.928 114.554 -0.132 0.000 2.773 66 T HA 0.673 5.023 4.350 0.000 0.000 0.278 66 T C 0.830 175.846 174.700 0.527 0.000 1.011 66 T CA 0.378 62.559 62.100 0.135 0.000 1.014 66 T CB 1.215 70.152 68.868 0.114 0.000 1.293 66 T HN 0.793 nan 8.240 nan 0.000 0.554 67 G N 0.645 109.793 108.800 0.580 0.000 2.882 67 G HA2 0.446 4.406 3.960 0.000 0.000 0.164 67 G HA3 0.446 4.406 3.960 0.000 0.000 0.164 67 G C -0.565 174.486 174.900 0.251 0.000 1.429 67 G CA -0.440 44.989 45.100 0.548 0.000 1.059 67 G HN 0.655 nan 8.290 nan 0.000 0.581 68 K N 0.609 121.096 120.400 0.145 0.000 2.485 68 K HA 0.122 4.442 4.320 0.000 0.000 0.277 68 K C 0.360 177.011 176.600 0.085 0.000 0.990 68 K CA 0.202 56.536 56.287 0.080 0.000 0.994 68 K CB 1.090 33.611 32.500 0.035 0.000 0.906 68 K HN 0.368 nan 8.250 nan 0.000 0.488 69 K N 0.438 120.872 120.400 0.056 0.000 2.438 69 K HA 0.086 4.406 4.320 0.000 0.000 0.206 69 K C 0.374 176.994 176.600 0.033 0.000 1.081 69 K CA 0.029 56.341 56.287 0.043 0.000 1.053 69 K CB 1.101 33.617 32.500 0.026 0.000 0.908 69 K HN 0.697 nan 8.250 nan 0.000 0.556 70 T N -0.529 114.043 114.554 0.030 0.000 2.775 70 T HA 0.175 4.525 4.350 0.000 0.000 0.320 70 T C -0.856 173.855 174.700 0.017 0.000 1.597 70 T CA -0.368 61.746 62.100 0.023 0.000 1.022 70 T CB 1.512 70.390 68.868 0.018 0.000 1.485 70 T HN 0.012 nan 8.240 nan 0.000 0.494 71 Q N 0.741 120.550 119.800 0.014 0.000 2.247 71 Q HA 0.250 4.590 4.340 0.000 0.000 0.211 71 Q C 1.711 177.713 176.000 0.004 0.000 0.861 71 Q CA -0.244 55.564 55.803 0.007 0.000 0.949 71 Q CB 0.508 29.251 28.738 0.009 0.000 1.115 71 Q HN 0.572 nan 8.270 nan 0.000 0.507 72 K N 1.531 121.935 120.400 0.007 0.000 2.032 72 K HA -0.139 4.181 4.320 0.000 0.000 0.209 72 K C 0.810 177.411 176.600 0.002 0.000 1.048 72 K CA 1.017 57.307 56.287 0.005 0.000 0.927 72 K CB 0.110 32.614 32.500 0.007 0.000 0.712 72 K HN 0.017 nan 8.250 nan 0.000 0.441 73 N N 1.072 119.773 118.700 0.001 0.000 2.402 73 N HA -0.027 4.713 4.740 0.000 0.000 0.252 73 N C 0.213 175.718 175.510 -0.008 0.000 1.118 73 N CA -0.130 52.919 53.050 -0.002 0.000 0.945 73 N CB 0.637 39.124 38.487 -0.001 0.000 1.147 73 N HN 0.197 nan 8.380 nan 0.000 0.495 74 R N 2.904 123.399 120.500 -0.008 0.000 2.313 74 R HA 0.149 4.489 4.340 0.000 0.000 0.199 74 R C -0.215 176.074 176.300 -0.018 0.000 0.958 74 R CA 0.318 56.411 56.100 -0.012 0.000 1.047 74 R CB -0.108 30.188 30.300 -0.008 0.000 0.955 74 R HN 0.342 nan 8.270 nan 0.000 0.481 75 L N 1.489 122.701 121.223 -0.018 0.000 2.346 75 L HA 0.465 4.805 4.340 0.000 0.000 0.276 75 L C -0.159 176.691 176.870 -0.033 0.000 1.006 75 L CA -1.110 53.718 54.840 -0.021 0.000 0.817 75 L CB 2.041 44.094 42.059 -0.010 0.000 1.272 75 L HN 0.025 nan 8.230 nan 0.000 0.421 76 M N 2.510 122.084 119.600 -0.044 0.000 2.233 76 M HA 0.220 4.700 4.480 0.000 0.000 0.350 76 M C -0.158 176.127 176.300 -0.025 0.000 1.176 76 M CA -0.363 54.895 55.300 -0.069 0.000 1.150 76 M CB 0.617 33.163 32.600 -0.090 0.000 1.530 76 M HN 0.513 nan 8.290 nan 0.000 0.459 77 N N 2.969 121.663 118.700 -0.011 0.000 2.412 77 N HA 0.015 4.755 4.740 0.000 0.000 0.258 77 N C -0.683 174.863 175.510 0.061 0.000 1.236 77 N CA 0.395 53.469 53.050 0.040 0.000 0.882 77 N CB 0.347 38.882 38.487 0.079 0.000 1.066 77 N HN 0.628 nan 8.380 nan 0.000 0.465 78 T N 3.173 117.752 114.554 0.043 0.000 2.905 78 T HA -0.062 4.288 4.350 0.000 0.000 0.299 78 T C 0.850 175.577 174.700 0.045 0.000 1.024 78 T CA 0.486 62.608 62.100 0.037 0.000 1.151 78 T CB 0.010 68.893 68.868 0.025 0.000 0.987 78 T HN 0.474 nan 8.240 nan 0.000 0.535 79 Q N -0.095 119.727 119.800 0.037 0.000 2.481 79 Q HA -0.239 4.101 4.340 0.000 0.000 0.258 79 Q C 0.279 176.298 176.000 0.032 0.000 0.961 79 Q CA 0.556 56.370 55.803 0.018 0.000 1.121 79 Q CB -1.221 27.510 28.738 -0.011 0.000 1.503 79 Q HN 0.804 nan 8.270 nan 0.000 0.544 80 H N 1.486 120.547 119.070 -0.014 0.000 2.852 80 H HA -0.035 4.521 4.556 0.000 0.000 0.362 80 H C 1.649 176.970 175.328 -0.012 0.000 1.122 80 H CA 1.343 57.386 56.048 -0.008 0.000 1.419 80 H CB 0.908 30.661 29.762 -0.014 0.000 1.401 80 H HN 0.302 nan 8.280 nan 0.000 0.609 81 Q N 3.748 123.319 119.800 -0.382 0.000 2.152 81 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 81 Q C 1.656 177.696 176.000 0.066 0.000 0.985 81 Q CA 1.295 57.023 55.803 -0.126 0.000 0.863 81 Q CB -0.235 28.417 28.738 -0.144 0.000 0.904 81 Q HN 0.627 nan 8.270 nan 0.000 0.422 82 M N 0.068 119.856 119.600 0.315 0.000 2.229 82 M HA 0.009 4.489 4.480 0.000 0.000 0.264 82 M C 2.157 178.521 176.300 0.108 0.000 1.063 82 M CA 1.130 56.550 55.300 0.200 0.000 1.114 82 M CB -0.720 31.979 32.600 0.165 0.000 1.387 82 M HN 0.361 nan 8.290 nan 0.000 0.420 83 M N -0.292 119.379 119.600 0.119 0.000 2.200 83 M HA -0.153 4.327 4.480 0.000 0.000 0.265 83 M C 2.159 178.469 176.300 0.017 0.000 1.066 83 M CA 1.522 56.854 55.300 0.052 0.000 1.127 83 M CB -0.075 32.558 32.600 0.054 0.000 1.379 83 M HN 0.095 nan 8.290 nan 0.000 0.420 84 R N -0.221 120.281 120.500 0.004 0.000 2.075 84 R HA -0.068 4.272 4.340 0.000 0.000 0.232 84 R C 2.098 178.378 176.300 -0.033 0.000 1.126 84 R CA 1.811 57.881 56.100 -0.050 0.000 0.963 84 R CB -0.306 29.949 30.300 -0.075 0.000 0.858 84 R HN 0.455 nan 8.270 nan 0.000 0.435 85 M N -1.160 118.442 119.600 0.003 0.000 2.236 85 M HA 0.018 4.498 4.480 0.000 0.000 0.266 85 M C 1.929 178.243 176.300 0.022 0.000 1.070 85 M CA 1.541 56.851 55.300 0.017 0.000 1.137 85 M CB 0.219 32.845 32.600 0.043 0.000 1.378 85 M HN 0.286 nan 8.290 nan 0.000 0.426 86 G N -1.397 107.418 108.800 0.024 0.000 3.062 86 G HA2 0.340 4.300 3.960 0.000 0.000 0.228 86 G HA3 0.340 4.300 3.960 0.000 0.000 0.228 86 G C 0.938 175.847 174.900 0.015 0.000 1.094 86 G CA 0.308 45.420 45.100 0.020 0.000 0.782 86 G HN 0.566 nan 8.290 nan 0.000 0.541 87 G N 0.030 108.838 108.800 0.013 0.000 2.273 87 G HA2 -0.072 3.888 3.960 0.000 0.000 0.280 87 G HA3 -0.072 3.888 3.960 0.000 0.000 0.280 87 G C 0.429 175.336 174.900 0.010 0.000 1.047 87 G CA 0.606 45.715 45.100 0.014 0.000 0.869 87 G HN 1.466 nan 8.290 nan 0.000 0.502 88 V N -4.353 115.565 119.914 0.007 0.000 3.109 88 V HA 0.863 4.983 4.120 0.000 0.000 0.317 88 V C 0.837 176.929 176.094 -0.003 0.000 1.074 88 V CA 0.189 62.488 62.300 -0.002 0.000 1.033 88 V CB 1.783 33.598 31.823 -0.012 0.000 1.111 88 V HN 0.238 nan 8.190 nan 0.000 0.458 89 E N 0.902 121.096 120.200 -0.010 0.000 2.414 89 E HA 0.418 4.768 4.350 0.000 0.000 0.208 89 E C 0.841 177.428 176.600 -0.022 0.000 0.820 89 E CA 0.334 56.728 56.400 -0.010 0.000 1.143 89 E CB 1.050 30.747 29.700 -0.004 0.000 1.150 89 E HN 0.953 nan 8.360 nan 0.000 0.540 90 A N 1.973 124.777 122.820 -0.027 0.000 2.371 90 A HA 0.351 4.671 4.320 0.000 0.000 0.257 90 A C 0.211 177.762 177.584 -0.054 0.000 1.089 90 A CA -0.617 51.400 52.037 -0.033 0.000 0.794 90 A CB 0.016 18.999 19.000 -0.028 0.000 1.029 90 A HN 0.172 nan 8.150 nan 0.000 0.488 91 L N -0.082 121.108 121.223 -0.056 0.000 2.503 91 L HA 0.208 4.548 4.340 0.000 0.000 0.287 91 L C 0.450 177.264 176.870 -0.094 0.000 1.252 91 L CA 0.276 55.069 54.840 -0.080 0.000 0.835 91 L CB -0.626 41.397 42.059 -0.061 0.000 1.099 91 L HN 0.797 nan 8.230 nan 0.000 0.516 92 Q N 3.172 122.890 119.800 -0.137 0.000 2.256 92 Q HA 0.382 4.722 4.340 0.000 0.000 0.254 92 Q C -2.177 173.752 176.000 -0.117 0.000 0.916 92 Q CA -1.783 53.934 55.803 -0.142 0.000 0.932 92 Q CB 1.483 30.095 28.738 -0.211 0.000 1.207 92 Q HN 0.631 nan 8.270 nan 0.000 0.426 93 P HA 0.055 nan 4.420 nan 0.000 0.212 93 P C -1.325 175.956 177.300 -0.030 0.000 1.816 93 P CA -0.259 62.817 63.100 -0.041 0.000 0.944 93 P CB -0.504 31.185 31.700 -0.018 0.000 1.896 94 N N 1.994 120.620 118.700 -0.123 0.000 2.439 94 N HA 0.140 4.880 4.740 0.000 0.000 0.243 94 N C -0.712 174.839 175.510 0.068 0.000 1.088 94 N CA -0.312 52.623 53.050 -0.191 0.000 0.940 94 N CB 0.862 38.819 38.487 -0.883 0.000 1.180 94 N HN 0.179 nan 8.380 nan 0.000 0.505 95 L N 1.302 122.713 121.223 0.313 0.000 2.322 95 L HA 0.440 4.780 4.340 0.000 0.000 0.281 95 L C 0.865 178.050 176.870 0.526 0.000 1.014 95 L CA -1.025 54.031 54.840 0.360 0.000 0.815 95 L CB 1.864 44.054 42.059 0.219 0.000 1.247 95 L HN 0.411 nan 8.230 nan 0.000 0.421 96 R N 0.970 121.750 120.500 0.467 0.000 2.449 96 R HA 0.111 4.451 4.340 0.000 0.000 0.296 96 R C 0.489 176.867 176.300 0.130 0.000 1.047 96 R CA 0.357 56.597 56.100 0.233 0.000 1.018 96 R CB 0.630 31.005 30.300 0.125 0.000 0.962 96 R HN 0.798 nan 8.270 nan 0.000 0.428 97 T N -0.649 113.935 114.554 0.050 0.000 3.085 97 T HA 0.119 4.469 4.350 0.000 0.000 0.264 97 T C 0.182 174.859 174.700 -0.039 0.000 1.019 97 T CA -0.149 61.977 62.100 0.045 0.000 0.910 97 T CB 0.177 69.101 68.868 0.092 0.000 1.059 97 T HN 0.468 nan 8.240 nan 0.000 0.542 98 S N 1.717 117.329 115.700 -0.146 0.000 2.532 98 S HA 0.745 5.215 4.470 0.000 0.000 0.301 98 S C 0.021 174.479 174.600 -0.236 0.000 1.083 98 S CA -1.148 56.911 58.200 -0.235 0.000 1.025 98 S CB 1.143 64.105 63.200 -0.398 0.000 1.056 98 S HN 0.369 nan 8.310 nan 0.000 0.494 99 I N -1.582 118.867 120.570 -0.201 0.000 3.378 99 I HA 0.541 4.711 4.170 0.000 0.000 0.284 99 I C -0.608 175.365 176.117 -0.240 0.000 1.157 99 I CA -0.836 60.416 61.300 -0.080 0.000 1.193 99 I CB -0.465 37.492 38.000 -0.071 0.000 1.461 99 I HN 0.532 nan 8.210 nan 0.000 0.674 100 F N 2.130 121.896 119.950 -0.306 0.000 2.293 100 F HA 0.447 4.974 4.527 -0.000 0.000 0.370 100 F C -1.616 173.941 175.800 -0.404 0.000 1.090 100 F CA -1.997 55.832 58.000 -0.285 0.000 1.133 100 F CB 0.646 39.548 39.000 -0.164 0.000 1.360 100 F HN 0.413 nan 8.300 nan 0.000 0.489 101 P HA -0.004 nan 4.420 nan 0.000 0.236 101 P C -0.113 177.080 177.300 -0.178 0.000 1.177 101 P CA 0.703 63.323 63.100 -0.800 0.000 0.773 101 P CB 0.949 31.984 31.700 -1.108 0.000 0.878 102 L N 0.416 121.619 121.223 -0.033 0.000 2.410 102 L HA 0.519 4.859 4.340 0.000 0.000 0.270 102 L C -1.067 175.937 176.870 0.223 0.000 0.983 102 L CA -0.889 53.978 54.840 0.044 0.000 0.822 102 L CB 2.007 43.965 42.059 -0.168 0.000 1.285 102 L HN -0.363 nan 8.230 nan 0.000 0.409 103 D N 6.395 126.895 120.400 0.167 0.000 2.316 103 D HA 0.279 4.920 4.640 0.000 0.000 0.245 103 D C -1.831 174.598 176.300 0.216 0.000 1.171 103 D CA -1.995 52.125 54.000 0.199 0.000 0.856 103 D CB 1.782 42.673 40.800 0.152 0.000 1.090 103 D HN 0.376 nan 8.370 nan 0.000 0.476 104 P HA -0.078 nan 4.420 nan 0.000 0.225 104 P C 1.214 178.467 177.300 -0.078 0.000 1.156 104 P CA 0.521 63.699 63.100 0.130 0.000 0.787 104 P CB -0.009 31.593 31.700 -0.163 0.000 0.802 105 F N 0.448 120.435 119.950 0.063 0.000 2.771 105 F HA 0.118 4.645 4.527 0.000 0.000 0.299 105 F C 2.230 178.046 175.800 0.027 0.000 1.177 105 F CA 0.660 58.679 58.000 0.032 0.000 1.450 105 F CB -0.573 38.427 39.000 0.000 0.000 1.114 105 F HN -0.026 nan 8.300 nan 0.000 0.587 106 A N -0.251 122.655 122.820 0.142 0.000 2.430 106 A HA 0.307 4.627 4.320 0.000 0.000 0.243 106 A C 0.735 178.328 177.584 0.015 0.000 1.254 106 A CA -0.298 51.780 52.037 0.069 0.000 0.914 106 A CB -0.564 18.461 19.000 0.042 0.000 0.998 106 A HN 0.192 nan 8.150 nan 0.000 0.515 107 I N 0.749 121.336 120.570 0.028 0.000 2.533 107 I HA 0.079 4.249 4.170 0.000 0.000 0.284 107 I C 0.746 176.887 176.117 0.041 0.000 1.109 107 I CA 0.115 61.430 61.300 0.025 0.000 1.412 107 I CB 0.847 38.921 38.000 0.124 0.000 1.396 107 I HN 0.050 nan 8.210 nan 0.000 0.543 108 K N 5.155 125.572 120.400 0.028 0.000 2.517 108 K HA 0.262 4.582 4.320 0.000 0.000 0.210 108 K C -0.316 176.322 176.600 0.064 0.000 1.166 108 K CA 0.093 56.403 56.287 0.039 0.000 1.030 108 K CB 0.950 33.459 32.500 0.014 0.000 0.974 108 K HN 0.605 nan 8.250 nan 0.000 0.585 109 E N 1.022 121.282 120.200 0.100 0.000 2.334 109 E HA 0.427 4.777 4.350 0.000 0.000 0.280 109 E C -1.722 175.038 176.600 0.266 0.000 0.899 109 E CA -0.337 56.152 56.400 0.148 0.000 0.813 109 E CB 1.223 30.988 29.700 0.109 0.000 1.318 109 E HN 0.065 nan 8.360 nan 0.000 0.399 110 I N 3.457 124.141 120.570 0.191 0.000 2.828 110 I HA 0.213 4.383 4.170 0.000 0.000 0.295 110 I C -0.886 175.222 176.117 -0.015 0.000 1.459 110 I CA -0.385 60.970 61.300 0.092 0.000 1.015 110 I CB 2.067 40.093 38.000 0.045 0.000 1.345 110 I HN 0.589 nan 8.210 nan 0.000 0.449 111 D N 4.566 124.905 120.400 -0.102 0.000 2.431 111 D HA 0.362 5.002 4.640 0.000 0.000 0.227 111 D C 0.031 176.190 176.300 -0.234 0.000 1.030 111 D CA 0.504 54.448 54.000 -0.093 0.000 0.897 111 D CB 1.373 42.154 40.800 -0.032 0.000 1.058 111 D HN 0.500 nan 8.370 nan 0.000 0.500 112 A N 0.302 122.927 122.820 -0.325 0.000 2.612 112 A HA 0.547 4.867 4.320 0.000 0.000 0.293 112 A C -1.486 175.802 177.584 -0.493 0.000 1.075 112 A CA -0.504 51.286 52.037 -0.411 0.000 0.680 112 A CB 1.787 20.595 19.000 -0.320 0.000 1.279 112 A HN -0.113 nan 8.150 nan 0.000 0.411 113 V N 2.484 122.028 119.914 -0.617 0.000 2.378 113 V HA 0.470 4.590 4.120 0.000 0.000 0.288 113 V C -0.390 175.531 176.094 -0.288 0.000 1.016 113 V CA -0.275 61.714 62.300 -0.519 0.000 0.840 113 V CB 1.025 32.340 31.823 -0.845 0.000 0.994 113 V HN 0.705 nan 8.190 nan 0.000 0.431 114 L N 3.844 124.986 121.223 -0.136 0.000 2.334 114 L HA 0.949 5.289 4.340 0.000 0.000 0.272 114 L C 0.086 177.075 176.870 0.199 0.000 1.020 114 L CA -0.706 54.108 54.840 -0.042 0.000 0.812 114 L CB 1.939 43.744 42.059 -0.422 0.000 1.264 114 L HN 0.673 nan 8.230 nan 0.000 0.439 115 A N 0.326 123.346 122.820 0.334 0.000 2.359 115 A HA 0.507 4.827 4.320 0.000 0.000 0.303 115 A C 0.447 178.203 177.584 0.287 0.000 1.066 115 A CA -0.252 51.931 52.037 0.243 0.000 0.730 115 A CB 1.656 20.676 19.000 0.034 0.000 1.211 115 A HN 0.813 nan 8.150 nan 0.000 0.439 116 S N 1.355 117.214 115.700 0.266 0.000 2.387 116 S HA 0.028 4.498 4.470 0.000 0.000 0.226 116 S C 0.794 175.482 174.600 0.147 0.000 1.026 116 S CA 1.419 59.752 58.200 0.223 0.000 0.972 116 S CB -0.455 62.931 63.200 0.310 0.000 0.814 116 S HN 1.216 nan 8.310 nan 0.000 0.477 117 H N -0.279 118.734 119.070 -0.096 0.000 2.948 117 H HA 0.374 4.930 4.556 0.000 0.000 0.315 117 H C -1.222 173.986 175.328 -0.200 0.000 1.360 117 H CA -0.244 55.684 56.048 -0.199 0.000 1.125 117 H CB 0.074 29.672 29.762 -0.272 0.000 1.844 117 H HN 0.175 nan 8.280 nan 0.000 0.529 118 D N -0.664 119.564 120.400 -0.286 0.000 2.336 118 D HA 0.002 4.642 4.640 0.000 0.000 0.229 118 D C -0.156 175.984 176.300 -0.266 0.000 1.061 118 D CA -0.154 53.651 54.000 -0.324 0.000 0.875 118 D CB -0.737 39.882 40.800 -0.303 0.000 0.904 118 D HN 0.514 nan 8.370 nan 0.000 0.525 119 H N -0.095 118.809 119.070 -0.276 0.000 2.897 119 H HA 0.296 4.852 4.556 0.000 0.000 0.347 119 H C 1.525 176.781 175.328 -0.120 0.000 1.068 119 H CA 0.090 56.056 56.048 -0.138 0.000 1.426 119 H CB 1.477 31.240 29.762 0.001 0.000 1.410 119 H HN 0.084 nan 8.280 nan 0.000 0.597 120 A N 2.814 125.695 122.820 0.102 0.000 1.927 120 A HA -0.243 4.077 4.320 0.000 0.000 0.220 120 A C 1.690 179.105 177.584 -0.283 0.000 1.185 120 A CA 1.962 54.022 52.037 0.039 0.000 0.639 120 A CB -0.341 18.735 19.000 0.126 0.000 0.820 120 A HN 0.921 nan 8.150 nan 0.000 0.451 121 D N -2.029 118.024 120.400 -0.579 0.000 2.323 121 D HA -0.048 4.592 4.640 0.000 0.000 0.239 121 D C 0.607 176.243 176.300 -1.106 0.000 1.129 121 D CA 0.407 53.442 54.000 -1.607 0.000 0.865 121 D CB -0.598 39.359 40.800 -1.404 0.000 0.913 121 D HN 0.712 nan 8.370 nan 0.000 0.517 122 H N -0.567 118.258 119.070 -0.408 0.000 3.398 122 H HA 0.387 4.943 4.556 0.000 0.000 0.260 122 H C -0.043 175.260 175.328 -0.042 0.000 1.189 122 H CA -0.251 55.673 56.048 -0.205 0.000 1.145 122 H CB 1.883 31.393 29.762 -0.420 0.000 1.599 122 H HN 0.145 nan 8.280 nan 0.000 0.615 123 I N 0.928 121.574 120.570 0.127 0.000 2.827 123 I HA 0.260 4.430 4.170 0.000 0.000 0.298 123 I C -1.806 174.567 176.117 0.426 0.000 1.235 123 I CA -0.606 60.837 61.300 0.238 0.000 1.021 123 I CB 3.117 41.112 38.000 -0.008 0.000 1.259 123 I HN -0.107 nan 8.210 nan 0.000 0.427 124 D N 5.217 125.901 120.400 0.474 0.000 2.970 124 D HA 0.136 4.777 4.640 0.000 0.000 0.230 124 D C -0.036 176.253 176.300 -0.019 0.000 1.276 124 D CA -0.306 53.828 54.000 0.224 0.000 0.910 124 D CB 2.998 43.842 40.800 0.073 0.000 1.590 124 D HN 0.394 nan 8.370 nan 0.000 0.551 125 V N 4.649 124.178 119.914 -0.641 0.000 2.548 125 V HA -0.137 3.983 4.120 0.000 0.000 0.249 125 V C 1.656 177.540 176.094 -0.351 0.000 1.055 125 V CA 1.498 63.226 62.300 -0.953 0.000 1.065 125 V CB -0.253 30.617 31.823 -1.587 0.000 0.681 125 V HN 0.520 nan 8.190 nan 0.000 0.462 126 N N -0.007 118.538 118.700 -0.259 0.000 2.216 126 N HA -0.093 4.647 4.740 0.000 0.000 0.183 126 N C 1.765 177.091 175.510 -0.307 0.000 1.017 126 N CA 1.618 54.573 53.050 -0.158 0.000 0.861 126 N CB -0.210 38.234 38.487 -0.072 0.000 0.986 126 N HN 0.427 nan 8.380 nan 0.000 0.428 127 V N 2.051 121.808 119.914 -0.261 0.000 2.343 127 V HA -0.184 3.936 4.120 0.000 0.000 0.247 127 V C 2.569 178.638 176.094 -0.042 0.000 1.051 127 V CA 1.738 63.901 62.300 -0.227 0.000 1.036 127 V CB -0.893 30.837 31.823 -0.156 0.000 0.654 127 V HN 0.260 nan 8.190 nan 0.000 0.451 128 A N 0.213 123.108 122.820 0.126 0.000 1.865 128 A HA -0.173 4.147 4.320 0.000 0.000 0.217 128 A C 2.474 180.117 177.584 0.099 0.000 1.191 128 A CA 2.350 54.553 52.037 0.277 0.000 0.623 128 A CB -1.019 18.191 19.000 0.349 0.000 0.826 128 A HN 0.573 nan 8.150 nan 0.000 0.444 129 A N -0.168 122.650 122.820 -0.002 0.000 1.892 129 A HA 0.056 4.376 4.320 0.000 0.000 0.218 129 A C 2.556 180.130 177.584 -0.017 0.000 1.188 129 A CA 2.649 54.694 52.037 0.014 0.000 0.631 129 A CB -1.217 17.825 19.000 0.071 0.000 0.822 129 A HN 1.206 nan 8.150 nan 0.000 0.447 130 A N -0.747 121.907 122.820 -0.276 0.000 1.883 130 A HA -0.044 4.276 4.320 0.000 0.000 0.217 130 A C 2.247 179.768 177.584 -0.105 0.000 1.186 130 A CA 1.986 53.785 52.037 -0.397 0.000 0.624 130 A CB -1.002 17.377 19.000 -1.036 0.000 0.822 130 A HN 0.468 nan 8.150 nan 0.000 0.444 131 V N -0.011 119.877 119.914 -0.045 0.000 2.427 131 V HA -0.217 3.903 4.120 0.000 0.000 0.248 131 V C 2.517 178.648 176.094 0.063 0.000 1.051 131 V CA 1.788 64.101 62.300 0.021 0.000 1.048 131 V CB -0.704 31.122 31.823 0.005 0.000 0.666 131 V HN 0.553 nan 8.190 nan 0.000 0.456 132 L N -0.648 120.634 121.223 0.099 0.000 2.093 132 L HA -0.192 4.148 4.340 0.000 0.000 0.208 132 L C 2.641 179.543 176.870 0.053 0.000 1.085 132 L CA 1.479 56.362 54.840 0.072 0.000 0.755 132 L CB -0.498 41.583 42.059 0.037 0.000 0.904 132 L HN 0.376 nan 8.230 nan 0.000 0.435 133 Q N -0.226 119.611 119.800 0.061 0.000 2.049 133 Q HA -0.104 4.236 4.340 0.000 0.000 0.198 133 Q C 1.676 177.716 176.000 0.067 0.000 0.971 133 Q CA 1.279 57.126 55.803 0.073 0.000 0.833 133 Q CB 0.021 28.829 28.738 0.118 0.000 0.896 133 Q HN 0.489 nan 8.270 nan 0.000 0.434 134 N N -0.924 117.814 118.700 0.064 0.000 2.392 134 N HA 0.053 4.793 4.740 0.000 0.000 0.177 134 N C -0.015 175.525 175.510 0.051 0.000 1.066 134 N CA 0.285 53.371 53.050 0.060 0.000 0.895 134 N CB 0.425 38.950 38.487 0.063 0.000 0.988 134 N HN 0.112 nan 8.380 nan 0.000 0.457 135 C N -0.255 119.069 119.300 0.040 0.000 2.595 135 C HA 0.757 5.217 4.460 0.000 0.000 0.338 135 C C 1.364 176.376 174.990 0.037 0.000 1.219 135 C CA -1.265 57.774 59.018 0.035 0.000 1.811 135 C CB 1.108 28.841 27.740 -0.012 0.000 2.313 135 C HN 0.314 nan 8.230 nan 0.000 0.499 136 G N 0.203 109.052 108.800 0.081 0.000 2.699 136 G HA2 0.214 4.174 3.960 0.000 0.000 0.246 136 G HA3 0.214 4.174 3.960 0.000 0.000 0.246 136 G C 0.587 175.519 174.900 0.054 0.000 1.219 136 G CA 0.183 45.366 45.100 0.138 0.000 0.866 136 G HN 0.893 nan 8.290 nan 0.000 0.572 137 E N -0.668 119.588 120.200 0.093 0.000 2.338 137 E HA -0.173 4.177 4.350 0.000 0.000 0.197 137 E C 2.126 178.749 176.600 0.039 0.000 1.007 137 E CA 1.314 57.745 56.400 0.051 0.000 0.849 137 E CB -0.101 29.634 29.700 0.058 0.000 0.774 137 E HN 0.706 nan 8.360 nan 0.000 0.506 138 H N -1.073 117.998 119.070 0.001 0.000 2.524 138 H HA 0.030 4.586 4.556 0.000 0.000 0.282 138 H C 0.208 175.518 175.328 -0.030 0.000 1.016 138 H CA 0.478 56.519 56.048 -0.012 0.000 1.270 138 H CB -0.640 29.112 29.762 -0.016 0.000 1.394 138 H HN -0.071 nan 8.280 nan 0.000 0.568 139 V N 3.439 123.005 119.914 -0.581 0.000 2.521 139 V HA 0.057 4.177 4.120 0.000 0.000 0.286 139 V C 0.461 176.405 176.094 -0.250 0.000 1.034 139 V CA -0.163 61.846 62.300 -0.483 0.000 1.045 139 V CB 0.905 32.440 31.823 -0.480 0.000 0.974 139 V HN 0.207 nan 8.190 nan 0.000 0.480 140 K N 3.991 124.228 120.400 -0.273 0.000 2.130 140 K HA 0.533 4.853 4.320 0.000 0.000 0.268 140 K C -0.924 175.439 176.600 -0.394 0.000 0.983 140 K CA -0.412 55.763 56.287 -0.187 0.000 0.893 140 K CB 1.425 33.843 32.500 -0.137 0.000 1.066 140 K HN 0.432 nan 8.250 nan 0.000 0.450 141 F N 2.686 122.400 119.950 -0.394 0.000 2.361 141 F HA 0.420 4.947 4.527 0.000 0.000 0.364 141 F C 0.375 175.956 175.800 -0.364 0.000 1.117 141 F CA -0.583 56.988 58.000 -0.714 0.000 1.071 141 F CB 0.642 38.877 39.000 -1.276 0.000 1.188 141 F HN 0.174 nan 8.300 nan 0.000 0.464 142 I N 3.039 123.581 120.570 -0.046 0.000 2.378 142 I HA 0.797 4.967 4.170 0.000 0.000 0.291 142 I C 0.307 176.679 176.117 0.425 0.000 0.992 142 I CA -0.359 61.033 61.300 0.154 0.000 1.154 142 I CB 1.573 39.564 38.000 -0.016 0.000 1.315 142 I HN 0.688 nan 8.210 nan 0.000 0.448 143 G N 6.454 115.518 108.800 0.441 0.000 2.506 143 G HA2 0.459 4.419 3.960 0.000 0.000 0.292 143 G HA3 0.459 4.419 3.960 0.000 0.000 0.292 143 G C -3.304 171.697 174.900 0.170 0.000 1.425 143 G CA -0.806 44.504 45.100 0.349 0.000 0.788 143 G HN 0.243 nan 8.290 nan 0.000 0.490 144 P HA 0.125 nan 4.420 nan 0.000 0.271 144 P C 0.456 177.731 177.300 -0.041 0.000 1.244 144 P CA -0.093 62.991 63.100 -0.027 0.000 0.793 144 P CB 1.154 32.800 31.700 -0.090 0.000 0.984 145 Q N 2.063 121.834 119.800 -0.048 0.000 2.118 145 Q HA -0.254 4.086 4.340 0.000 0.000 0.211 145 Q C 2.106 178.046 176.000 -0.100 0.000 0.998 145 Q CA 3.056 58.827 55.803 -0.053 0.000 0.872 145 Q CB -1.502 27.202 28.738 -0.056 0.000 0.925 145 Q HN 0.549 nan 8.270 nan 0.000 0.414 146 A N -1.069 121.669 122.820 -0.138 0.000 1.972 146 A HA -0.193 4.127 4.320 0.000 0.000 0.219 146 A C 2.411 179.823 177.584 -0.287 0.000 1.169 146 A CA 1.504 53.426 52.037 -0.192 0.000 0.635 146 A CB -0.969 17.915 19.000 -0.193 0.000 0.810 146 A HN 0.614 nan 8.150 nan 0.000 0.446 147 C N -1.558 117.550 119.300 -0.320 0.000 2.466 147 C HA -0.017 4.443 4.460 0.000 0.000 0.278 147 C C 2.708 177.355 174.990 -0.572 0.000 1.288 147 C CA 0.842 59.498 59.018 -0.602 0.000 1.722 147 C CB -1.148 26.197 27.740 -0.659 0.000 2.017 147 C HN 0.460 nan 8.230 nan 0.000 0.488 148 V N 1.634 121.474 119.914 -0.125 0.000 2.332 148 V HA -0.232 3.888 4.120 0.000 0.000 0.248 148 V C 2.084 178.163 176.094 -0.025 0.000 1.055 148 V CA 2.327 64.717 62.300 0.149 0.000 1.038 148 V CB -0.755 31.164 31.823 0.159 0.000 0.651 148 V HN 0.481 nan 8.190 nan 0.000 0.450 149 D N -0.021 120.299 120.400 -0.134 0.000 2.123 149 D HA -0.156 4.484 4.640 0.000 0.000 0.196 149 D C 2.129 178.257 176.300 -0.286 0.000 0.992 149 D CA 1.199 55.099 54.000 -0.166 0.000 0.833 149 D CB -0.313 40.391 40.800 -0.161 0.000 0.954 149 D HN 0.336 nan 8.370 nan 0.000 0.455 150 L N -0.380 120.556 121.223 -0.478 0.000 2.046 150 L HA -0.159 4.181 4.340 0.000 0.000 0.208 150 L C 2.534 178.812 176.870 -0.986 0.000 1.077 150 L CA 0.886 55.215 54.840 -0.852 0.000 0.747 150 L CB -0.203 41.183 42.059 -1.121 0.000 0.896 150 L HN 0.175 nan 8.230 nan 0.000 0.432 151 W N 0.103 121.040 121.300 -0.605 0.000 2.379 151 W HA -0.136 4.524 4.660 0.000 0.000 0.307 151 W C 2.405 178.794 176.519 -0.216 0.000 1.200 151 W CA 0.808 57.952 57.345 -0.335 0.000 1.297 151 W CB -0.902 28.431 29.460 -0.211 0.000 1.140 151 W HN 0.151 nan 8.180 nan 0.000 0.507 152 L N -0.082 121.158 121.223 0.029 0.000 2.012 152 L HA -0.161 4.179 4.340 0.000 0.000 0.210 152 L C 2.665 179.524 176.870 -0.018 0.000 1.073 152 L CA 1.725 56.560 54.840 -0.009 0.000 0.748 152 L CB -1.540 40.505 42.059 -0.023 0.000 0.891 152 L HN 0.008 nan 8.230 nan 0.000 0.431 153 G N -1.225 107.518 108.800 -0.094 0.000 2.448 153 G HA2 -0.228 3.732 3.960 0.000 0.000 0.219 153 G HA3 -0.228 3.732 3.960 0.000 0.000 0.219 153 G C 1.088 176.039 174.900 0.084 0.000 1.127 153 G CA 0.099 45.161 45.100 -0.063 0.000 0.766 153 G HN 0.340 nan 8.290 nan 0.000 0.552 154 W N -0.252 121.065 121.300 0.028 0.000 3.003 154 W HA 0.353 5.013 4.660 0.000 0.000 0.257 154 W C 1.685 178.209 176.519 0.008 0.000 1.308 154 W CA 0.329 57.692 57.345 0.030 0.000 1.529 154 W CB -0.282 29.218 29.460 0.065 0.000 1.115 154 W HN 0.385 nan 8.180 nan 0.000 0.659 155 G N -0.330 108.581 108.800 0.185 0.000 2.159 155 G HA2 -0.204 3.756 3.960 0.000 0.000 0.170 155 G HA3 -0.204 3.756 3.960 0.000 0.000 0.170 155 G C -0.262 174.646 174.900 0.013 0.000 1.007 155 G CA -0.302 44.847 45.100 0.082 0.000 0.672 155 G HN -0.062 nan 8.290 nan 0.000 0.507 156 V N 1.919 121.821 119.914 -0.020 0.000 2.508 156 V HA 0.351 4.471 4.120 0.000 0.000 0.281 156 V C -1.397 174.609 176.094 -0.146 0.000 1.041 156 V CA -1.093 61.084 62.300 -0.205 0.000 1.016 156 V CB 1.102 32.639 31.823 -0.477 0.000 0.984 156 V HN 0.143 nan 8.190 nan 0.000 0.478 157 P HA 0.067 nan 4.420 nan 0.000 0.267 157 P C 0.556 177.812 177.300 -0.074 0.000 1.205 157 P CA 0.006 63.060 63.100 -0.078 0.000 0.765 157 P CB 0.582 32.247 31.700 -0.059 0.000 0.828 158 Q N 3.032 122.809 119.800 -0.039 0.000 2.173 158 Q HA -0.275 4.065 4.340 0.000 0.000 0.208 158 Q C 1.186 177.178 176.000 -0.015 0.000 0.989 158 Q CA 2.048 57.839 55.803 -0.021 0.000 0.872 158 Q CB -0.475 28.257 28.738 -0.010 0.000 0.909 158 Q HN 0.380 nan 8.270 nan 0.000 0.420 159 E N -0.663 119.528 120.200 -0.016 0.000 2.333 159 E HA -0.120 4.230 4.350 0.000 0.000 0.198 159 E C 1.526 178.125 176.600 -0.002 0.000 1.007 159 E CA 0.765 57.162 56.400 -0.006 0.000 0.845 159 E CB 0.061 29.759 29.700 -0.003 0.000 0.766 159 E HN 0.279 nan 8.360 nan 0.000 0.507 160 R N -0.557 119.933 120.500 -0.016 0.000 2.246 160 R HA 0.162 4.502 4.340 0.000 0.000 0.199 160 R C 0.255 176.579 176.300 0.039 0.000 0.984 160 R CA 0.124 56.233 56.100 0.015 0.000 1.015 160 R CB -0.578 29.719 30.300 -0.006 0.000 0.930 160 R HN 0.143 nan 8.270 nan 0.000 0.475 161 C N 1.522 120.827 119.300 0.009 0.000 2.405 161 C HA 0.593 5.053 4.460 0.000 0.000 0.365 161 C C 0.597 175.621 174.990 0.057 0.000 1.233 161 C CA -0.685 58.362 59.018 0.048 0.000 2.230 161 C CB 0.628 28.413 27.740 0.075 0.000 2.443 161 C HN 0.237 nan 8.230 nan 0.000 0.556 162 I N 2.043 122.664 120.570 0.086 0.000 2.500 162 I HA 0.232 4.402 4.170 0.000 0.000 0.286 162 I C -0.597 175.586 176.117 0.110 0.000 1.063 162 I CA -0.369 60.974 61.300 0.071 0.000 1.062 162 I CB 1.498 39.523 38.000 0.042 0.000 1.223 162 I HN 0.298 nan 8.210 nan 0.000 0.435 163 V N 5.595 125.559 119.914 0.083 0.000 2.470 163 V HA 0.302 4.423 4.120 0.000 0.000 0.276 163 V C 0.799 176.933 176.094 0.066 0.000 1.040 163 V CA -0.284 62.063 62.300 0.078 0.000 1.008 163 V CB 1.129 32.977 31.823 0.042 0.000 0.990 163 V HN 0.809 nan 8.190 nan 0.000 0.477 164 A N 6.775 129.645 122.820 0.084 0.000 2.309 164 A HA 0.575 4.895 4.320 0.000 0.000 0.290 164 A C 0.120 177.709 177.584 0.009 0.000 1.206 164 A CA -0.465 51.616 52.037 0.073 0.000 0.850 164 A CB 0.192 19.282 19.000 0.149 0.000 1.118 164 A HN 0.838 nan 8.150 nan 0.000 0.523 165 K N 1.935 122.333 120.400 -0.004 0.000 2.259 165 K HA 0.503 4.823 4.320 0.000 0.000 0.252 165 K C -0.769 175.806 176.600 -0.041 0.000 0.936 165 K CA -0.886 55.384 56.287 -0.028 0.000 0.810 165 K CB 2.283 34.774 32.500 -0.016 0.000 1.143 165 K HN 0.418 nan 8.250 nan 0.000 0.427 166 V N 2.091 121.969 119.914 -0.060 0.000 2.617 166 V HA 0.043 4.163 4.120 0.000 0.000 0.304 166 V C 1.404 177.488 176.094 -0.016 0.000 1.040 166 V CA 1.876 64.142 62.300 -0.057 0.000 1.149 166 V CB 0.324 32.115 31.823 -0.054 0.000 0.914 166 V HN 1.173 nan 8.190 nan 0.000 0.487 167 G N 3.635 112.431 108.800 -0.007 0.000 2.217 167 G HA2 -0.189 3.771 3.960 0.000 0.000 0.246 167 G HA3 -0.189 3.771 3.960 0.000 0.000 0.246 167 G C -0.041 174.868 174.900 0.014 0.000 0.990 167 G CA 0.038 45.153 45.100 0.025 0.000 0.627 167 G HN 0.679 nan 8.290 nan 0.000 0.522 168 D N 0.211 120.611 120.400 -0.000 0.000 2.399 168 D HA 0.473 5.113 4.640 0.000 0.000 0.241 168 D C 0.348 176.647 176.300 -0.001 0.000 1.133 168 D CA 0.293 54.296 54.000 0.005 0.000 0.890 168 D CB 1.780 42.586 40.800 0.010 0.000 1.201 168 D HN 0.243 nan 8.370 nan 0.000 0.432 169 V N 3.014 122.929 119.914 0.002 0.000 2.409 169 V HA 0.284 4.404 4.120 0.000 0.000 0.290 169 V C 0.013 176.102 176.094 -0.008 0.000 1.017 169 V CA -0.696 61.599 62.300 -0.008 0.000 0.841 169 V CB 1.136 32.958 31.823 -0.002 0.000 1.003 169 V HN 0.297 nan 8.190 nan 0.000 0.426 170 L N 4.299 125.513 121.223 -0.016 0.000 2.309 170 L HA 0.635 4.975 4.340 0.000 0.000 0.282 170 L C 0.006 176.854 176.870 -0.037 0.000 1.036 170 L CA -0.544 54.283 54.840 -0.023 0.000 0.806 170 L CB 1.644 43.688 42.059 -0.025 0.000 1.220 170 L HN 0.487 nan 8.230 nan 0.000 0.429 171 E N 4.669 124.850 120.200 -0.032 0.000 2.151 171 E HA 0.508 4.858 4.350 0.000 0.000 0.275 171 E C -0.814 175.762 176.600 -0.040 0.000 0.936 171 E CA -0.438 55.941 56.400 -0.035 0.000 0.777 171 E CB 2.542 32.229 29.700 -0.022 0.000 1.108 171 E HN 0.292 nan 8.360 nan 0.000 0.401 172 I N 1.901 122.440 120.570 -0.051 0.000 2.500 172 I HA 0.271 4.441 4.170 0.000 0.000 0.286 172 I C 1.081 177.174 176.117 -0.041 0.000 1.063 172 I CA -0.282 60.987 61.300 -0.051 0.000 1.062 172 I CB 0.927 38.876 38.000 -0.085 0.000 1.223 172 I HN 0.688 nan 8.210 nan 0.000 0.435 173 G N 6.895 115.681 108.800 -0.023 0.000 2.614 173 G HA2 -0.318 3.642 3.960 0.000 0.000 0.303 173 G HA3 -0.318 3.642 3.960 0.000 0.000 0.303 173 G C 0.451 175.341 174.900 -0.017 0.000 1.270 173 G CA 0.776 45.867 45.100 -0.015 0.000 0.988 173 G HN 0.802 nan 8.290 nan 0.000 0.551 174 D N 0.648 121.040 120.400 -0.013 0.000 2.325 174 D HA 0.252 4.892 4.640 0.000 0.000 0.234 174 D C 1.049 177.331 176.300 -0.029 0.000 1.122 174 D CA 0.730 54.722 54.000 -0.013 0.000 0.850 174 D CB -0.472 40.329 40.800 0.002 0.000 0.921 174 D HN 1.226 nan 8.370 nan 0.000 0.513 175 V N -3.252 116.634 119.914 -0.047 0.000 2.769 175 V HA 0.552 4.672 4.120 0.000 0.000 0.312 175 V C -0.535 175.512 176.094 -0.077 0.000 1.061 175 V CA -1.203 61.052 62.300 -0.076 0.000 0.931 175 V CB 2.324 34.083 31.823 -0.106 0.000 1.010 175 V HN -0.046 nan 8.190 nan 0.000 0.433 176 K N 3.700 124.049 120.400 -0.084 0.000 2.206 176 K HA 0.678 4.998 4.320 0.000 0.000 0.264 176 K C -1.274 175.268 176.600 -0.096 0.000 0.967 176 K CA -0.788 55.454 56.287 -0.075 0.000 0.844 176 K CB 1.499 33.965 32.500 -0.057 0.000 1.099 176 K HN 0.853 nan 8.250 nan 0.000 0.441 177 I N 5.319 125.839 120.570 -0.085 0.000 2.354 177 I HA 0.308 4.478 4.170 0.000 0.000 0.286 177 I C -0.103 175.987 176.117 -0.046 0.000 1.007 177 I CA -0.719 60.535 61.300 -0.078 0.000 1.167 177 I CB 1.380 39.322 38.000 -0.096 0.000 1.320 177 I HN 0.409 nan 8.210 nan 0.000 0.458 178 R N 5.313 125.764 120.500 -0.081 0.000 2.221 178 R HA 0.497 4.837 4.340 0.000 0.000 0.327 178 R C -0.795 175.454 176.300 -0.086 0.000 1.033 178 R CA -0.737 55.288 56.100 -0.126 0.000 0.887 178 R CB 1.738 31.856 30.300 -0.304 0.000 1.057 178 R HN 0.322 nan 8.270 nan 0.000 0.455 179 V N 6.095 125.971 119.914 -0.063 0.000 2.461 179 V HA 0.301 4.421 4.120 0.000 0.000 0.275 179 V C 0.337 176.314 176.094 -0.195 0.000 1.047 179 V CA -0.186 62.043 62.300 -0.119 0.000 0.955 179 V CB 0.797 32.586 31.823 -0.057 0.000 0.988 179 V HN 0.579 nan 8.190 nan 0.000 0.471 180 L N 2.965 124.007 121.223 -0.301 0.000 2.283 180 L HA 0.597 4.937 4.340 0.000 0.000 0.259 180 L C -0.412 176.326 176.870 -0.221 0.000 1.027 180 L CA -1.153 53.522 54.840 -0.276 0.000 0.828 180 L CB 2.009 43.765 42.059 -0.504 0.000 1.380 180 L HN 0.493 nan 8.230 nan 0.000 0.425 181 D N 0.200 120.586 120.400 -0.023 0.000 2.423 181 D HA 0.192 4.832 4.640 0.000 0.000 0.238 181 D C -0.253 175.708 176.300 -0.565 0.000 1.142 181 D CA 0.438 54.328 54.000 -0.183 0.000 0.884 181 D CB 0.872 41.640 40.800 -0.054 0.000 1.199 181 D HN 0.309 nan 8.370 nan 0.000 0.438 182 S N 0.758 116.058 115.700 -0.668 0.000 2.651 182 S HA 0.507 4.977 4.470 0.000 0.000 0.291 182 S C -0.630 173.376 174.600 -0.990 0.000 1.141 182 S CA -0.801 56.940 58.200 -0.766 0.000 1.027 182 S CB 0.355 63.292 63.200 -0.439 0.000 1.043 182 S HN 0.439 nan 8.310 nan 0.000 0.530 183 F N 0.914 120.783 119.950 -0.136 0.000 2.850 183 F HA 0.301 4.828 4.527 0.000 0.000 0.329 183 F C 0.405 176.097 175.800 -0.180 0.000 1.182 183 F CA -0.785 57.099 58.000 -0.193 0.000 1.270 183 F CB 0.557 39.380 39.000 -0.294 0.000 0.979 183 F HN 0.423 nan 8.300 nan 0.000 0.506 184 D N 1.784 122.094 120.400 -0.149 0.000 2.470 184 D HA 0.088 4.728 4.640 0.000 0.000 0.226 184 D C 1.427 177.540 176.300 -0.311 0.000 1.196 184 D CA 0.165 54.045 54.000 -0.201 0.000 0.979 184 D CB 0.416 41.042 40.800 -0.290 0.000 1.059 184 D HN 0.299 nan 8.370 nan 0.000 0.515 185 R N 0.977 121.116 120.500 -0.602 0.000 2.120 185 R HA -0.094 4.246 4.340 0.000 0.000 0.234 185 R C 1.732 177.859 176.300 -0.288 0.000 1.123 185 R CA 1.296 57.114 56.100 -0.471 0.000 0.975 185 R CB -0.085 29.897 30.300 -0.530 0.000 0.866 185 R HN 0.342 nan 8.270 nan 0.000 0.446 186 T N 0.999 115.414 114.554 -0.232 0.000 2.746 186 T HA -0.137 4.213 4.350 0.000 0.000 0.267 186 T C 2.013 176.770 174.700 0.095 0.000 1.039 186 T CA 1.366 63.489 62.100 0.040 0.000 1.142 186 T CB -0.234 68.734 68.868 0.167 0.000 0.866 186 T HN 0.377 nan 8.240 nan 0.000 0.444 187 A N 1.470 124.332 122.820 0.069 0.000 1.940 187 A HA -0.047 4.273 4.320 0.000 0.000 0.219 187 A C 2.304 179.813 177.584 -0.125 0.000 1.176 187 A CA 1.250 53.215 52.037 -0.120 0.000 0.631 187 A CB -0.956 17.890 19.000 -0.257 0.000 0.814 187 A HN 0.493 nan 8.150 nan 0.000 0.446 188 L N -0.327 120.827 121.223 -0.116 0.000 2.079 188 L HA -0.160 4.180 4.340 0.000 0.000 0.210 188 L C 2.086 178.906 176.870 -0.083 0.000 1.081 188 L CA 1.667 56.444 54.840 -0.106 0.000 0.752 188 L CB -0.372 41.624 42.059 -0.105 0.000 0.896 188 L HN 0.495 nan 8.230 nan 0.000 0.433 189 V N -5.974 113.902 119.914 -0.065 0.000 3.376 189 V HA 0.143 4.263 4.120 0.000 0.000 0.313 189 V C 0.719 176.778 176.094 -0.057 0.000 1.393 189 V CA -0.212 62.051 62.300 -0.062 0.000 1.125 189 V CB -0.083 31.706 31.823 -0.057 0.000 1.037 189 V HN 0.118 nan 8.190 nan 0.000 0.440 190 T N 4.354 118.881 114.554 -0.045 0.000 3.176 190 T HA 0.613 4.963 4.350 0.000 0.000 0.301 190 T C -0.294 174.360 174.700 -0.077 0.000 1.115 190 T CA 0.272 62.347 62.100 -0.042 0.000 1.027 190 T CB -0.338 68.560 68.868 0.050 0.000 1.063 190 T HN 0.354 nan 8.240 nan 0.000 0.669 191 L N 3.427 124.604 121.223 -0.077 0.000 2.341 191 L HA 0.558 4.899 4.340 0.000 0.000 0.267 191 L C -2.279 174.556 176.870 -0.058 0.000 1.009 191 L CA -2.922 51.876 54.840 -0.070 0.000 0.819 191 L CB 1.560 43.579 42.059 -0.067 0.000 1.323 191 L HN 0.183 nan 8.230 nan 0.000 0.425 192 P HA 0.052 nan 4.420 nan 0.000 0.267 192 P C -0.815 176.470 177.300 -0.025 0.000 1.200 192 P CA -0.241 62.838 63.100 -0.034 0.000 0.772 192 P CB 0.364 32.045 31.700 -0.032 0.000 0.855 193 K N 1.382 121.775 120.400 -0.012 0.000 2.527 193 K HA 0.124 4.444 4.320 0.000 0.000 0.278 193 K C 1.386 177.983 176.600 -0.005 0.000 0.981 193 K CA 1.265 57.549 56.287 -0.005 0.000 1.009 193 K CB -0.457 32.047 32.500 0.007 0.000 0.895 193 K HN 0.854 nan 8.250 nan 0.000 0.493 194 G N 0.629 109.428 108.800 -0.001 0.000 2.184 194 G HA2 -0.256 3.704 3.960 0.000 0.000 0.264 194 G HA3 -0.256 3.704 3.960 0.000 0.000 0.264 194 G C 0.007 174.908 174.900 0.001 0.000 0.975 194 G CA 0.152 45.254 45.100 0.004 0.000 0.642 194 G HN 0.414 nan 8.290 nan 0.000 0.536 195 V N 1.436 121.344 119.914 -0.010 0.000 2.370 195 V HA 0.655 4.775 4.120 0.000 0.000 0.279 195 V C 0.872 176.954 176.094 -0.021 0.000 1.029 195 V CA 0.086 62.377 62.300 -0.015 0.000 0.870 195 V CB 1.575 33.382 31.823 -0.026 0.000 0.984 195 V HN 0.525 nan 8.190 nan 0.000 0.451 196 S N 3.383 119.082 115.700 -0.002 0.000 2.531 196 S HA 0.142 4.612 4.470 0.000 0.000 0.279 196 S C 1.121 175.694 174.600 -0.045 0.000 1.305 196 S CA 0.020 58.219 58.200 -0.001 0.000 1.058 196 S CB 0.825 64.079 63.200 0.091 0.000 0.899 196 S HN 1.005 nan 8.310 nan 0.000 0.493 197 S N 4.184 119.798 115.700 -0.144 0.000 2.572 197 S HA 0.197 4.667 4.470 0.000 0.000 0.228 197 S C 0.711 175.223 174.600 -0.147 0.000 0.963 197 S CA -0.360 57.753 58.200 -0.146 0.000 0.939 197 S CB -0.434 62.670 63.200 -0.160 0.000 0.804 197 S HN 0.824 nan 8.310 nan 0.000 0.480 198 Y N 1.759 122.054 120.300 -0.009 0.000 2.475 198 Y HA 0.172 4.722 4.550 0.000 0.000 0.289 198 Y C 1.158 177.052 175.900 -0.011 0.000 1.121 198 Y CA -0.051 58.044 58.100 -0.007 0.000 1.257 198 Y CB -0.015 38.442 38.460 -0.005 0.000 1.026 198 Y HN 0.314 nan 8.280 nan 0.000 0.555 199 D N 1.130 121.607 120.400 0.130 0.000 2.358 199 D HA -0.010 4.630 4.640 0.000 0.000 0.258 199 D C 0.560 176.880 176.300 0.033 0.000 1.223 199 D CA 0.250 54.292 54.000 0.070 0.000 0.886 199 D CB 0.921 41.749 40.800 0.046 0.000 1.120 199 D HN 0.137 nan 8.370 nan 0.000 0.482 200 K N 2.861 123.278 120.400 0.028 0.000 2.360 200 K HA -0.075 4.245 4.320 0.000 0.000 0.201 200 K C 1.714 178.311 176.600 -0.006 0.000 1.046 200 K CA 0.893 57.186 56.287 0.009 0.000 0.945 200 K CB 0.072 32.577 32.500 0.008 0.000 0.750 200 K HN 0.493 nan 8.250 nan 0.000 0.464 201 A N 1.956 124.773 122.820 -0.005 0.000 2.125 201 A HA -0.111 4.209 4.320 0.000 0.000 0.219 201 A C 2.049 179.617 177.584 -0.026 0.000 1.156 201 A CA 0.948 52.975 52.037 -0.015 0.000 0.671 201 A CB -0.795 18.198 19.000 -0.013 0.000 0.794 201 A HN 0.505 nan 8.150 nan 0.000 0.459 202 I N -3.159 117.395 120.570 -0.027 0.000 2.756 202 I HA -0.107 4.063 4.170 0.000 0.000 0.262 202 I C 1.594 177.681 176.117 -0.051 0.000 1.225 202 I CA 1.012 62.287 61.300 -0.042 0.000 1.472 202 I CB -0.326 37.647 38.000 -0.044 0.000 1.094 202 I HN 0.177 nan 8.210 nan 0.000 0.454 203 L N 1.072 122.268 121.223 -0.044 0.000 2.362 203 L HA -0.071 4.269 4.340 0.000 0.000 0.219 203 L C 1.373 178.208 176.870 -0.060 0.000 1.134 203 L CA 0.777 55.586 54.840 -0.051 0.000 0.807 203 L CB -0.631 41.404 42.059 -0.040 0.000 0.927 203 L HN 0.276 nan 8.230 nan 0.000 0.447 204 D N -0.053 120.313 120.400 -0.055 0.000 2.340 204 D HA 0.018 4.658 4.640 0.000 0.000 0.220 204 D C 1.850 178.107 176.300 -0.071 0.000 1.039 204 D CA 0.504 54.468 54.000 -0.060 0.000 0.866 204 D CB 0.431 41.201 40.800 -0.049 0.000 0.913 204 D HN 0.270 nan 8.370 nan 0.000 0.523 205 G N 0.609 109.362 108.800 -0.077 0.000 3.088 205 G HA2 -0.086 3.874 3.960 0.000 0.000 0.212 205 G HA3 -0.086 3.874 3.960 0.000 0.000 0.212 205 G C 1.417 176.251 174.900 -0.109 0.000 1.173 205 G CA -0.108 44.939 45.100 -0.088 0.000 0.779 205 G HN 0.065 nan 8.290 nan 0.000 0.540 206 M N 1.101 120.629 119.600 -0.121 0.000 2.065 206 M HA -0.061 4.419 4.480 0.000 0.000 0.259 206 M C 1.799 178.005 176.300 -0.156 0.000 1.069 206 M CA 1.702 56.911 55.300 -0.151 0.000 1.110 206 M CB -0.220 32.280 32.600 -0.167 0.000 1.328 206 M HN 0.057 nan 8.290 nan 0.000 0.405 207 D N -0.364 119.953 120.400 -0.138 0.000 2.221 207 D HA -0.188 4.452 4.640 0.000 0.000 0.204 207 D C 1.919 178.150 176.300 -0.116 0.000 0.982 207 D CA 1.399 55.321 54.000 -0.130 0.000 0.857 207 D CB -0.309 40.429 40.800 -0.103 0.000 0.934 207 D HN 0.546 nan 8.370 nan 0.000 0.475 208 E N 0.486 120.622 120.200 -0.107 0.000 2.150 208 E HA -0.133 4.217 4.350 0.000 0.000 0.193 208 E C 1.692 178.223 176.600 -0.115 0.000 0.985 208 E CA 1.050 57.391 56.400 -0.098 0.000 0.814 208 E CB 0.160 29.805 29.700 -0.091 0.000 0.752 208 E HN 0.401 nan 8.360 nan 0.000 0.466 209 R N -1.347 119.072 120.500 -0.137 0.000 2.509 209 R HA 0.545 4.885 4.340 0.000 0.000 0.297 209 R C -0.419 175.789 176.300 -0.153 0.000 0.951 209 R CA 0.325 56.332 56.100 -0.155 0.000 1.103 209 R CB 0.919 31.115 30.300 -0.174 0.000 1.283 209 R HN 0.046 nan 8.270 nan 0.000 0.534 210 A N 1.104 123.823 122.820 -0.168 0.000 2.517 210 A HA 0.602 4.922 4.320 0.000 0.000 0.297 210 A C -0.855 176.580 177.584 -0.248 0.000 1.050 210 A CA -0.479 51.447 52.037 -0.185 0.000 0.694 210 A CB 1.982 20.834 19.000 -0.247 0.000 1.277 210 A HN 0.245 nan 8.150 nan 0.000 0.400 211 V N -0.575 119.159 119.914 -0.300 0.000 3.159 211 V HA 0.799 4.919 4.120 0.000 0.000 0.308 211 V C -0.968 174.806 176.094 -0.532 0.000 1.190 211 V CA -1.232 60.810 62.300 -0.430 0.000 1.037 211 V CB 2.114 33.631 31.823 -0.510 0.000 1.060 211 V HN 0.733 nan 8.190 nan 0.000 0.437 212 N N 0.293 118.658 118.700 -0.558 0.000 2.430 212 N HA 0.684 5.424 4.740 0.000 0.000 0.298 212 N C -1.595 173.495 175.510 -0.699 0.000 1.130 212 N CA -0.309 52.413 53.050 -0.546 0.000 0.894 212 N CB 1.470 39.671 38.487 -0.477 0.000 1.209 212 N HN 0.830 nan 8.380 nan 0.000 0.503 213 Y N 0.273 120.374 120.300 -0.330 0.000 2.376 213 Y HA 0.480 5.030 4.550 0.000 0.000 0.340 213 Y C -0.429 175.281 175.900 -0.317 0.000 0.965 213 Y CA -1.110 56.826 58.100 -0.273 0.000 1.078 213 Y CB 1.782 40.138 38.460 -0.174 0.000 1.193 213 Y HN 0.255 nan 8.280 nan 0.000 0.452 214 L N 5.398 126.561 121.223 -0.100 0.000 2.298 214 L HA 0.587 4.927 4.340 0.000 0.000 0.284 214 L C -1.218 175.594 176.870 -0.098 0.000 1.013 214 L CA -0.537 54.253 54.840 -0.084 0.000 0.824 214 L CB 0.403 42.376 42.059 -0.145 0.000 1.221 214 L HN 0.520 nan 8.230 nan 0.000 0.418 215 I N 4.742 125.250 120.570 -0.104 0.000 2.312 215 I HA 0.334 4.504 4.170 0.000 0.000 0.290 215 I C -0.188 175.796 176.117 -0.222 0.000 1.008 215 I CA -0.450 60.753 61.300 -0.162 0.000 1.226 215 I CB 1.205 39.098 38.000 -0.179 0.000 1.371 215 I HN 0.577 nan 8.210 nan 0.000 0.468 216 E N 5.032 125.120 120.200 -0.187 0.000 2.151 216 E HA 0.395 4.745 4.350 0.000 0.000 0.275 216 E C -0.320 176.170 176.600 -0.184 0.000 0.936 216 E CA -0.506 55.788 56.400 -0.177 0.000 0.777 216 E CB 1.954 31.594 29.700 -0.099 0.000 1.108 216 E HN 0.661 nan 8.360 nan 0.000 0.401 217 T N -1.433 112.983 114.554 -0.230 0.000 2.910 217 T HA 0.213 4.563 4.350 0.000 0.000 0.287 217 T C 1.116 175.793 174.700 -0.039 0.000 1.050 217 T CA -0.497 61.507 62.100 -0.159 0.000 1.011 217 T CB 1.432 70.146 68.868 -0.256 0.000 1.195 217 T HN 0.301 nan 8.240 nan 0.000 0.540 218 S N -0.739 114.972 115.700 0.020 0.000 2.515 218 S HA 0.134 4.604 4.470 0.000 0.000 0.231 218 S C 1.830 176.495 174.600 0.108 0.000 0.987 218 S CA 0.570 58.802 58.200 0.054 0.000 0.936 218 S CB -0.732 62.497 63.200 0.049 0.000 0.766 218 S HN 1.107 nan 8.310 nan 0.000 0.528 219 G N 0.076 108.992 108.800 0.193 0.000 3.126 219 G HA2 0.568 4.528 3.960 0.000 0.000 0.224 219 G HA3 0.568 4.528 3.960 0.000 0.000 0.224 219 G C 0.583 175.772 174.900 0.482 0.000 1.142 219 G CA 0.019 45.314 45.100 0.326 0.000 0.759 219 G HN 1.073 nan 8.290 nan 0.000 0.550 220 G N -0.597 108.379 108.800 0.294 0.000 2.343 220 G HA2 0.411 4.371 3.960 0.000 0.000 0.465 220 G HA3 0.411 4.371 3.960 0.000 0.000 0.465 220 G C -0.473 174.378 174.900 -0.082 0.000 1.282 220 G CA -0.078 45.165 45.100 0.239 0.000 0.996 220 G HN 1.162 nan 8.290 nan 0.000 0.521 221 S N -1.882 113.758 115.700 -0.099 0.000 2.568 221 S HA 0.839 5.309 4.470 0.000 0.000 0.302 221 S C -0.690 173.803 174.600 -0.179 0.000 1.082 221 S CA -0.191 57.882 58.200 -0.212 0.000 1.009 221 S CB 2.092 65.231 63.200 -0.101 0.000 1.069 221 S HN 2.170 nan 8.310 nan 0.000 0.500 222 V N 2.720 122.524 119.914 -0.183 0.000 2.588 222 V HA 0.599 4.719 4.120 0.000 0.000 0.304 222 V C -1.996 174.117 176.094 0.032 0.000 1.042 222 V CA -0.858 61.412 62.300 -0.051 0.000 0.877 222 V CB 1.704 33.543 31.823 0.027 0.000 0.996 222 V HN 0.984 nan 8.190 nan 0.000 0.425 223 Y N 6.607 126.856 120.300 -0.085 0.000 2.342 223 Y HA 0.527 5.077 4.550 0.000 0.000 0.338 223 Y C -0.271 175.643 175.900 0.024 0.000 0.965 223 Y CA -0.413 57.673 58.100 -0.025 0.000 1.159 223 Y CB 0.787 39.216 38.460 -0.051 0.000 1.157 223 Y HN 0.815 nan 8.280 nan 0.000 0.486 224 H N 5.024 124.010 119.070 -0.140 0.000 2.623 224 H HA 0.200 4.756 4.556 0.000 0.000 0.299 224 H C 0.229 175.513 175.328 -0.073 0.000 1.052 224 H CA 0.158 56.226 56.048 0.034 0.000 1.231 224 H CB 1.361 31.237 29.762 0.190 0.000 1.389 224 H HN 0.816 nan 8.280 nan 0.000 0.469 225 S N 2.753 118.549 115.700 0.161 0.000 2.631 225 S HA 0.163 4.633 4.470 0.000 0.000 0.217 225 S C 1.355 176.145 174.600 0.318 0.000 0.958 225 S CA 0.157 58.495 58.200 0.230 0.000 0.920 225 S CB -0.152 63.316 63.200 0.446 0.000 0.776 225 S HN 0.960 nan 8.310 nan 0.000 0.517 226 G N 3.006 112.145 108.800 0.566 0.000 2.634 226 G HA2 -0.357 3.603 3.960 0.000 0.000 0.309 226 G HA3 -0.357 3.603 3.960 0.000 0.000 0.309 226 G C -0.233 174.875 174.900 0.347 0.000 1.265 226 G CA 0.550 45.943 45.100 0.488 0.000 0.998 226 G HN 0.861 nan 8.290 nan 0.000 0.551 227 D N -0.109 120.348 120.400 0.094 0.000 3.068 227 D HA 0.483 5.123 4.640 0.000 0.000 0.327 227 D C 0.460 176.849 176.300 0.148 0.000 1.361 227 D CA 0.173 54.272 54.000 0.165 0.000 0.877 227 D CB 0.051 40.978 40.800 0.211 0.000 1.088 227 D HN 0.403 nan 8.370 nan 0.000 0.489 228 S N 0.358 116.173 115.700 0.192 0.000 2.558 228 S HA 0.027 4.497 4.470 0.000 0.000 0.288 228 S C 0.545 175.405 174.600 0.434 0.000 1.318 228 S CA -0.104 58.261 58.200 0.275 0.000 1.056 228 S CB 0.477 63.907 63.200 0.384 0.000 0.853 228 S HN 0.393 nan 8.310 nan 0.000 0.505 229 H N 0.063 119.247 119.070 0.190 0.000 2.211 229 H HA 0.138 4.694 4.556 0.000 0.000 0.327 229 H C -0.407 175.069 175.328 0.247 0.000 1.722 229 H CA -0.466 55.705 56.048 0.204 0.000 1.437 229 H CB 0.282 30.127 29.762 0.138 0.000 1.716 229 H HN 0.592 nan 8.280 nan 0.000 0.618 230 Y N 0.730 121.206 120.300 0.292 0.000 2.335 230 Y HA 0.123 4.673 4.550 0.000 0.000 0.331 230 Y C -0.132 175.733 175.900 -0.059 0.000 1.094 230 Y CA 0.042 58.271 58.100 0.214 0.000 1.253 230 Y CB 0.740 39.301 38.460 0.169 0.000 1.203 230 Y HN 0.275 nan 8.280 nan 0.000 0.508 231 S N 4.598 119.483 115.700 -1.359 0.000 2.541 231 S HA 0.304 4.774 4.470 0.000 0.000 0.280 231 S C 0.313 174.210 174.600 -1.171 0.000 1.112 231 S CA -0.940 56.533 58.200 -1.212 0.000 0.925 231 S CB 0.843 63.023 63.200 -1.700 0.000 1.067 231 S HN 0.858 nan 8.310 nan 0.000 0.479 232 N N 2.019 120.438 118.700 -0.468 0.000 2.258 232 N HA -0.128 4.612 4.740 0.000 0.000 0.187 232 N C 0.983 176.302 175.510 -0.318 0.000 1.012 232 N CA 1.269 54.200 53.050 -0.199 0.000 0.870 232 N CB -0.481 37.975 38.487 -0.051 0.000 0.977 232 N HN 0.744 nan 8.380 nan 0.000 0.434 233 Y N 0.421 120.302 120.300 -0.698 0.000 2.574 233 Y HA -0.119 4.431 4.550 0.000 0.000 0.294 233 Y C 1.552 177.100 175.900 -0.587 0.000 1.142 233 Y CA 0.744 58.482 58.100 -0.603 0.000 1.314 233 Y CB -0.391 37.720 38.460 -0.582 0.000 0.991 233 Y HN 0.141 nan 8.280 nan 0.000 0.555 234 Y N -1.354 118.598 120.300 -0.579 0.000 2.193 234 Y HA -0.363 4.187 4.550 0.000 0.000 0.285 234 Y C 2.529 178.259 175.900 -0.284 0.000 1.166 234 Y CA 0.654 58.550 58.100 -0.341 0.000 1.181 234 Y CB -0.370 37.886 38.460 -0.341 0.000 0.976 234 Y HN 0.212 nan 8.280 nan 0.000 0.520 235 A N -0.059 122.686 122.820 -0.125 0.000 1.969 235 A HA -0.215 4.105 4.320 0.000 0.000 0.218 235 A C 2.051 179.524 177.584 -0.184 0.000 1.169 235 A CA 1.740 53.710 52.037 -0.112 0.000 0.635 235 A CB -0.439 18.514 19.000 -0.078 0.000 0.810 235 A HN 0.274 nan 8.150 nan 0.000 0.445 236 K N 0.153 120.318 120.400 -0.391 0.000 2.025 236 K HA -0.132 4.188 4.320 0.000 0.000 0.207 236 K C 1.693 178.207 176.600 -0.143 0.000 1.049 236 K CA 2.048 58.059 56.287 -0.459 0.000 0.933 236 K CB -0.824 30.980 32.500 -1.159 0.000 0.714 236 K HN 0.730 nan 8.250 nan 0.000 0.438 237 H N -1.597 117.425 119.070 -0.079 0.000 2.352 237 H HA -0.068 4.488 4.556 0.000 0.000 0.299 237 H C 1.829 177.214 175.328 0.095 0.000 1.097 237 H CA 0.770 56.914 56.048 0.160 0.000 1.311 237 H CB -0.029 29.914 29.762 0.302 0.000 1.377 237 H HN 0.461 nan 8.280 nan 0.000 0.504 238 G N 0.576 109.431 108.800 0.092 0.000 2.422 238 G HA2 -0.242 3.718 3.960 0.000 0.000 0.218 238 G HA3 -0.242 3.718 3.960 0.000 0.000 0.218 238 G C 1.518 176.411 174.900 -0.011 0.000 1.140 238 G CA 0.655 45.761 45.100 0.010 0.000 0.775 238 G HN 0.322 nan 8.290 nan 0.000 0.545 239 N N 1.108 119.781 118.700 -0.045 0.000 2.188 239 N HA -0.044 4.696 4.740 0.000 0.000 0.184 239 N C 1.566 177.001 175.510 -0.125 0.000 1.018 239 N CA 1.115 54.121 53.050 -0.074 0.000 0.858 239 N CB -0.185 38.247 38.487 -0.093 0.000 0.989 239 N HN 0.177 nan 8.380 nan 0.000 0.426 240 D N -0.954 119.327 120.400 -0.199 0.000 2.194 240 D HA 0.006 4.646 4.640 0.000 0.000 0.204 240 D C -0.097 175.769 176.300 -0.722 0.000 0.964 240 D CA 0.917 54.610 54.000 -0.512 0.000 0.846 240 D CB 0.169 40.515 40.800 -0.757 0.000 0.962 240 D HN 0.291 nan 8.370 nan 0.000 0.490 241 Y N -0.471 119.841 120.300 0.021 0.000 2.545 241 Y HA 0.348 4.898 4.550 0.000 0.000 0.348 241 Y C -0.004 175.898 175.900 0.003 0.000 1.002 241 Y CA -1.497 56.612 58.100 0.015 0.000 1.039 241 Y CB 1.363 39.838 38.460 0.026 0.000 1.271 241 Y HN -0.404 nan 8.280 nan 0.000 0.467 242 Q N 2.809 122.710 119.800 0.167 0.000 2.307 242 Q HA 0.411 4.752 4.340 0.000 0.000 0.259 242 Q C -1.529 174.514 176.000 0.072 0.000 0.998 242 Q CA 0.381 56.238 55.803 0.090 0.000 0.923 242 Q CB 0.091 28.872 28.738 0.071 0.000 1.196 242 Q HN 0.597 nan 8.270 nan 0.000 0.416 243 I N 4.767 125.353 120.570 0.027 0.000 2.354 243 I HA 0.197 4.367 4.170 0.000 0.000 0.286 243 I C 0.133 176.204 176.117 -0.076 0.000 1.007 243 I CA -0.613 60.672 61.300 -0.025 0.000 1.167 243 I CB 1.544 39.499 38.000 -0.076 0.000 1.320 243 I HN 0.680 nan 8.210 nan 0.000 0.458 244 D N 4.557 124.885 120.400 -0.121 0.000 2.144 244 D HA 0.029 4.669 4.640 0.000 0.000 0.207 244 D C 0.521 176.622 176.300 -0.332 0.000 0.970 244 D CA 1.503 55.361 54.000 -0.235 0.000 0.853 244 D CB 0.525 41.066 40.800 -0.432 0.000 1.007 244 D HN 0.180 nan 8.370 nan 0.000 0.469 245 V N 0.859 120.575 119.914 -0.331 0.000 2.448 245 V HA 0.620 4.740 4.120 0.000 0.000 0.295 245 V C -0.290 175.662 176.094 -0.237 0.000 1.025 245 V CA -0.959 61.147 62.300 -0.322 0.000 0.859 245 V CB 1.619 33.251 31.823 -0.318 0.000 0.988 245 V HN 0.139 nan 8.190 nan 0.000 0.431 246 A N 6.008 128.647 122.820 -0.301 0.000 2.303 246 A HA 0.857 5.177 4.320 0.000 0.000 0.320 246 A C -0.813 176.548 177.584 -0.372 0.000 1.192 246 A CA -0.503 51.378 52.037 -0.260 0.000 0.821 246 A CB 0.666 19.456 19.000 -0.351 0.000 1.188 246 A HN 0.822 nan 8.150 nan 0.000 0.492 247 L N 3.627 124.616 121.223 -0.389 0.000 2.265 247 L HA 0.515 4.855 4.340 0.000 0.000 0.289 247 L C -0.840 175.685 176.870 -0.574 0.000 1.033 247 L CA -0.132 54.200 54.840 -0.846 0.000 0.814 247 L CB 0.872 42.158 42.059 -1.288 0.000 1.203 247 L HN 0.573 nan 8.230 nan 0.000 0.423 248 L N 2.229 123.223 121.223 -0.382 0.000 2.385 248 L HA 0.464 4.804 4.340 0.000 0.000 0.273 248 L C -0.011 177.088 176.870 0.381 0.000 0.990 248 L CA -0.482 54.397 54.840 0.064 0.000 0.821 248 L CB 2.211 44.233 42.059 -0.061 0.000 1.279 248 L HN 0.480 nan 8.230 nan 0.000 0.412 249 S N 1.453 117.461 115.700 0.514 0.000 2.548 249 S HA 0.406 4.877 4.470 0.000 0.000 0.277 249 S C -0.976 173.853 174.600 0.381 0.000 1.315 249 S CA -0.062 58.429 58.200 0.485 0.000 1.050 249 S CB 0.476 63.875 63.200 0.332 0.000 0.918 249 S HN 0.394 nan 8.310 nan 0.000 0.497 250 Y N 1.027 121.461 120.300 0.224 0.000 2.553 250 Y HA 0.710 5.260 4.550 -0.000 0.000 0.347 250 Y C -0.041 175.982 175.900 0.206 0.000 1.019 250 Y CA -0.356 57.839 58.100 0.157 0.000 1.032 250 Y CB 1.663 40.167 38.460 0.073 0.000 1.284 250 Y HN 0.810 nan 8.280 nan 0.000 0.466 251 G N 2.814 111.341 108.800 -0.455 0.000 2.356 251 G HA2 0.362 4.322 3.960 0.000 0.000 0.294 251 G HA3 0.362 4.322 3.960 0.000 0.000 0.294 251 G C -2.106 172.675 174.900 -0.198 0.000 1.423 251 G CA -1.053 43.923 45.100 -0.206 0.000 0.806 251 G HN 0.557 nan 8.290 nan 0.000 0.527 252 E N 0.791 121.008 120.200 0.028 0.000 2.081 252 E HA 0.327 4.677 4.350 0.000 0.000 0.281 252 E C 0.005 176.556 176.600 -0.082 0.000 0.986 252 E CA -0.591 55.783 56.400 -0.044 0.000 0.796 252 E CB 0.268 29.942 29.700 -0.044 0.000 1.085 252 E HN 0.349 nan 8.360 nan 0.000 0.398 253 N N 5.637 124.304 118.700 -0.055 0.000 2.497 253 N HA 0.157 4.897 4.740 0.000 0.000 0.268 253 N C -2.235 173.122 175.510 -0.255 0.000 1.171 253 N CA -1.006 51.970 53.050 -0.123 0.000 0.948 253 N CB 0.687 39.179 38.487 0.009 0.000 1.069 253 N HN 0.392 nan 8.380 nan 0.000 0.460 254 P HA 0.038 nan 4.420 nan 0.000 0.271 254 P C 0.097 177.316 177.300 -0.136 0.000 1.233 254 P CA -0.242 62.695 63.100 -0.272 0.000 0.789 254 P CB 0.700 32.219 31.700 -0.303 0.000 0.951 255 R N 1.410 121.854 120.500 -0.094 0.000 2.502 255 R HA 0.241 4.581 4.340 0.000 0.000 0.292 255 R C 0.928 177.205 176.300 -0.039 0.000 0.998 255 R CA 1.143 57.213 56.100 -0.051 0.000 1.056 255 R CB -1.097 29.180 30.300 -0.040 0.000 0.939 255 R HN 0.811 nan 8.270 nan 0.000 0.411 256 G N 2.326 111.115 108.800 -0.018 0.000 2.143 256 G HA2 -0.239 3.721 3.960 0.000 0.000 0.249 256 G HA3 -0.239 3.721 3.960 0.000 0.000 0.249 256 G C -0.349 174.555 174.900 0.007 0.000 0.981 256 G CA 0.100 45.199 45.100 -0.002 0.000 0.665 256 G HN 0.532 nan 8.290 nan 0.000 0.528 257 V N 0.228 120.143 119.914 0.001 0.000 2.680 257 V HA 0.812 4.932 4.120 0.000 0.000 0.309 257 V C 0.053 176.181 176.094 0.056 0.000 1.052 257 V CA -0.169 62.150 62.300 0.032 0.000 0.908 257 V CB 2.240 34.071 31.823 0.013 0.000 1.001 257 V HN 0.262 nan 8.190 nan 0.000 0.431 258 T N 2.570 117.178 114.554 0.090 0.000 2.963 258 T HA 0.324 4.674 4.350 0.000 0.000 0.328 258 T C -0.069 174.666 174.700 0.059 0.000 1.048 258 T CA -0.191 61.953 62.100 0.073 0.000 1.033 258 T CB 1.069 69.993 68.868 0.094 0.000 1.010 258 T HN 0.872 nan 8.240 nan 0.000 0.469 259 D N 1.684 122.087 120.400 0.006 0.000 2.486 259 D HA 0.171 4.811 4.640 0.000 0.000 0.243 259 D C 0.004 176.150 176.300 -0.257 0.000 1.146 259 D CA 0.225 54.185 54.000 -0.067 0.000 0.821 259 D CB 0.518 41.359 40.800 0.069 0.000 1.201 259 D HN 0.133 nan 8.370 nan 0.000 0.525 260 K N 0.874 121.164 120.400 -0.183 0.000 2.498 260 K HA 0.338 4.658 4.320 0.000 0.000 0.254 260 K C -0.215 176.356 176.600 -0.050 0.000 0.933 260 K CA -0.699 55.509 56.287 -0.131 0.000 0.806 260 K CB 1.983 34.441 32.500 -0.069 0.000 1.301 260 K HN 0.150 nan 8.250 nan 0.000 0.432 261 M N 0.081 119.716 119.600 0.057 0.000 2.226 261 M HA 0.221 4.701 4.480 0.000 0.000 0.324 261 M C 0.617 177.044 176.300 0.210 0.000 1.112 261 M CA 0.073 55.464 55.300 0.151 0.000 1.176 261 M CB 0.305 33.063 32.600 0.263 0.000 1.430 261 M HN 0.613 nan 8.290 nan 0.000 0.462 262 T N -0.096 114.574 114.554 0.193 0.000 2.788 262 T HA 0.267 4.617 4.350 0.000 0.000 0.280 262 T C 0.947 175.847 174.700 0.333 0.000 0.984 262 T CA -0.315 61.924 62.100 0.232 0.000 0.972 262 T CB 0.804 69.756 68.868 0.141 0.000 1.039 262 T HN 0.754 nan 8.240 nan 0.000 0.530 263 S N 0.669 116.603 115.700 0.389 0.000 2.382 263 S HA -0.107 4.363 4.470 0.000 0.000 0.228 263 S C 2.407 177.083 174.600 0.127 0.000 1.027 263 S CA 1.358 59.699 58.200 0.236 0.000 0.991 263 S CB -0.733 62.606 63.200 0.232 0.000 0.823 263 S HN 0.755 nan 8.310 nan 0.000 0.469 264 S N 1.704 117.478 115.700 0.123 0.000 2.382 264 S HA -0.104 4.366 4.470 0.000 0.000 0.228 264 S C 1.441 176.061 174.600 0.032 0.000 1.027 264 S CA 1.174 59.426 58.200 0.085 0.000 0.991 264 S CB -0.390 62.843 63.200 0.055 0.000 0.823 264 S HN 0.442 nan 8.310 nan 0.000 0.469 265 D N 0.878 121.292 120.400 0.023 0.000 2.234 265 D HA 0.031 4.671 4.640 0.000 0.000 0.205 265 D C 1.947 178.286 176.300 0.066 0.000 0.962 265 D CA 0.347 54.327 54.000 -0.033 0.000 0.855 265 D CB -0.288 40.528 40.800 0.027 0.000 0.951 265 D HN 0.166 nan 8.370 nan 0.000 0.500 266 V N 1.108 121.053 119.914 0.053 0.000 2.332 266 V HA -0.232 3.888 4.120 0.000 0.000 0.248 266 V C 2.573 178.575 176.094 -0.154 0.000 1.055 266 V CA 1.235 63.502 62.300 -0.055 0.000 1.038 266 V CB -0.383 31.362 31.823 -0.130 0.000 0.651 266 V HN 0.221 nan 8.190 nan 0.000 0.450 267 L N -0.832 120.350 121.223 -0.069 0.000 2.027 267 L HA -0.136 4.204 4.340 0.000 0.000 0.206 267 L C 2.760 179.546 176.870 -0.140 0.000 1.074 267 L CA 1.572 56.370 54.840 -0.070 0.000 0.745 267 L CB -0.623 41.558 42.059 0.203 0.000 0.898 267 L HN 0.198 nan 8.230 nan 0.000 0.433 268 R N 0.077 120.561 120.500 -0.027 0.000 2.105 268 R HA -0.153 4.187 4.340 0.000 0.000 0.239 268 R C 2.429 178.786 176.300 0.094 0.000 1.135 268 R CA 1.390 57.495 56.100 0.009 0.000 0.967 268 R CB -0.497 29.678 30.300 -0.209 0.000 0.861 268 R HN 0.367 nan 8.270 nan 0.000 0.442 269 A N 1.178 124.072 122.820 0.123 0.000 1.898 269 A HA -0.080 4.240 4.320 0.000 0.000 0.216 269 A C 2.383 179.712 177.584 -0.425 0.000 1.181 269 A CA 1.535 53.529 52.037 -0.071 0.000 0.620 269 A CB -0.656 18.185 19.000 -0.265 0.000 0.819 269 A HN 0.388 nan 8.150 nan 0.000 0.442 270 A N -0.207 122.247 122.820 -0.609 0.000 1.908 270 A HA -0.238 4.083 4.320 0.000 0.000 0.218 270 A C 2.046 179.125 177.584 -0.841 0.000 1.181 270 A CA 1.988 53.415 52.037 -1.017 0.000 0.627 270 A CB -0.584 17.273 19.000 -1.906 0.000 0.818 270 A HN 0.696 nan 8.150 nan 0.000 0.445 271 E N -0.363 119.507 120.200 -0.550 0.000 2.072 271 E HA -0.132 4.218 4.350 0.000 0.000 0.191 271 E C 2.138 178.715 176.600 -0.039 0.000 0.985 271 E CA 1.307 57.665 56.400 -0.070 0.000 0.801 271 E CB -0.090 29.709 29.700 0.165 0.000 0.750 271 E HN 0.546 nan 8.360 nan 0.000 0.452 272 S N 0.545 116.215 115.700 -0.050 0.000 2.368 272 S HA -0.067 4.403 4.470 0.000 0.000 0.224 272 S C 1.871 176.415 174.600 -0.093 0.000 1.029 272 S CA 0.791 58.984 58.200 -0.012 0.000 0.988 272 S CB -0.134 63.116 63.200 0.083 0.000 0.838 272 S HN 0.281 nan 8.310 nan 0.000 0.462 273 L N 1.277 122.366 121.223 -0.224 0.000 2.465 273 L HA -0.005 4.335 4.340 0.000 0.000 0.224 273 L C 0.595 177.357 176.870 -0.180 0.000 1.145 273 L CA 0.388 55.061 54.840 -0.277 0.000 0.834 273 L CB -0.590 41.167 42.059 -0.503 0.000 0.944 273 L HN 0.241 nan 8.230 nan 0.000 0.451 274 D N 0.085 120.404 120.400 -0.136 0.000 2.689 274 D HA -0.191 4.449 4.640 0.000 0.000 0.237 274 D C 0.305 176.574 176.300 -0.052 0.000 1.148 274 D CA 0.593 54.568 54.000 -0.041 0.000 0.656 274 D CB -0.963 39.837 40.800 0.000 0.000 1.050 274 D HN 0.490 nan 8.370 nan 0.000 0.426 275 C N -1.457 117.759 119.300 -0.140 0.000 2.480 275 C HA 0.575 5.035 4.460 0.000 0.000 0.344 275 C C 1.814 176.805 174.990 0.002 0.000 1.380 275 C CA -0.596 58.346 59.018 -0.127 0.000 2.386 275 C CB 1.463 29.050 27.740 -0.255 0.000 2.210 275 C HN 0.378 nan 8.230 nan 0.000 0.640 276 Q N -0.039 119.760 119.800 -0.001 0.000 2.226 276 Q HA 0.259 4.599 4.340 0.000 0.000 0.199 276 Q C 0.155 176.203 176.000 0.080 0.000 0.945 276 Q CA 1.042 56.899 55.803 0.091 0.000 0.861 276 Q CB 0.057 28.878 28.738 0.137 0.000 0.953 276 Q HN 0.691 nan 8.270 nan 0.000 0.490 277 V N 1.024 120.906 119.914 -0.054 0.000 2.531 277 V HA 0.381 4.501 4.120 0.000 0.000 0.301 277 V C -0.766 175.148 176.094 -0.300 0.000 1.034 277 V CA -0.827 61.384 62.300 -0.149 0.000 0.865 277 V CB 2.314 34.042 31.823 -0.159 0.000 0.995 277 V HN -0.065 nan 8.190 nan 0.000 0.424 278 V N 6.410 126.113 119.914 -0.351 0.000 2.435 278 V HA 0.662 4.782 4.120 0.000 0.000 0.290 278 V C -0.665 175.116 176.094 -0.521 0.000 1.030 278 V CA -0.157 61.863 62.300 -0.467 0.000 0.881 278 V CB 1.965 33.458 31.823 -0.550 0.000 0.983 278 V HN 0.650 nan 8.190 nan 0.000 0.445 279 V N 9.525 129.119 119.914 -0.534 0.000 2.357 279 V HA 0.424 4.544 4.120 0.000 0.000 0.281 279 V C -2.281 173.515 176.094 -0.497 0.000 1.015 279 V CA -1.547 60.422 62.300 -0.552 0.000 0.827 279 V CB 1.675 33.124 31.823 -0.624 0.000 1.018 279 V HN 0.820 nan 8.190 nan 0.000 0.432 280 P HA 0.303 nan 4.420 nan 0.000 0.271 280 P C -0.992 176.308 177.300 0.000 0.000 1.218 280 P CA 0.232 63.177 63.100 -0.258 0.000 0.780 280 P CB 0.920 32.336 31.700 -0.473 0.000 0.901 281 F N 0.171 120.147 119.950 0.044 0.000 2.824 281 F HA 0.494 5.021 4.527 -0.000 0.000 0.330 281 F C 0.926 177.047 175.800 0.535 0.000 1.175 281 F CA -1.595 56.472 58.000 0.113 0.000 0.974 281 F CB -0.506 38.228 39.000 -0.442 0.000 1.430 281 F HN 0.552 nan 8.300 nan 0.000 0.507 282 H N 0.260 119.565 119.070 0.391 0.000 4.123 282 H HA -0.198 4.358 4.556 0.000 0.000 0.146 282 H C 1.258 176.750 175.328 0.272 0.000 0.800 282 H CA 1.928 58.071 56.048 0.159 0.000 1.256 282 H CB -1.457 28.328 29.762 0.038 0.000 0.848 282 H HN 0.916 nan 8.280 nan 0.000 0.462 283 H N 0.878 120.244 119.070 0.493 0.000 2.547 283 H HA 0.082 4.638 4.556 -0.000 0.000 0.266 283 H C 1.255 176.798 175.328 0.359 0.000 0.988 283 H CA 0.920 57.215 56.048 0.411 0.000 1.147 283 H CB 0.014 30.099 29.762 0.538 0.000 1.365 283 H HN 0.588 nan 8.280 nan 0.000 0.589 284 D N 0.387 120.827 120.400 0.066 0.000 2.355 284 D HA -0.060 4.580 4.640 0.000 0.000 0.206 284 D C 1.815 178.058 176.300 -0.096 0.000 1.010 284 D CA -0.220 53.731 54.000 -0.082 0.000 0.875 284 D CB -0.230 40.369 40.800 -0.336 0.000 0.966 284 D HN 0.317 nan 8.370 nan 0.000 0.512 285 I N -0.407 120.080 120.570 -0.138 0.000 2.400 285 I HA 0.106 4.276 4.170 0.000 0.000 0.248 285 I C 0.010 175.938 176.117 -0.315 0.000 1.109 285 I CA 0.392 61.459 61.300 -0.388 0.000 1.425 285 I CB 0.204 37.783 38.000 -0.701 0.000 1.094 285 I HN -0.059 nan 8.210 nan 0.000 0.425 286 W N -0.720 120.675 121.300 0.158 0.000 2.529 286 W HA 0.537 5.197 4.660 -0.000 0.000 0.321 286 W C 1.203 177.848 176.519 0.211 0.000 1.047 286 W CA -0.601 56.858 57.345 0.190 0.000 1.216 286 W CB 1.262 30.863 29.460 0.235 0.000 1.357 286 W HN -0.090 nan 8.180 nan 0.000 0.489 287 A N 2.476 125.576 122.820 0.466 0.000 1.908 287 A HA -0.274 4.046 4.320 0.000 0.000 0.218 287 A C 1.906 179.636 177.584 0.244 0.000 1.181 287 A CA 2.091 54.299 52.037 0.286 0.000 0.627 287 A CB -0.584 18.548 19.000 0.220 0.000 0.818 287 A HN 0.752 nan 8.150 nan 0.000 0.445 288 N N -1.304 117.552 118.700 0.261 0.000 2.571 288 N HA -0.021 4.719 4.740 0.000 0.000 0.189 288 N C 0.399 175.879 175.510 -0.049 0.000 1.154 288 N CA 0.643 53.744 53.050 0.085 0.000 0.907 288 N CB -0.453 38.033 38.487 -0.003 0.000 0.977 288 N HN 0.468 nan 8.380 nan 0.000 0.449 289 F N 0.543 120.579 119.950 0.145 0.000 2.698 289 F HA 0.275 4.802 4.527 0.000 0.000 0.304 289 F C 0.959 176.818 175.800 0.098 0.000 1.108 289 F CA -0.809 57.257 58.000 0.110 0.000 1.263 289 F CB 0.178 39.278 39.000 0.166 0.000 1.013 289 F HN -0.044 nan 8.300 nan 0.000 0.532 290 Q N 2.596 122.528 119.800 0.221 0.000 2.304 290 Q HA -0.037 4.303 4.340 0.000 0.000 0.315 290 Q C -0.534 175.546 176.000 0.134 0.000 1.075 290 Q CA 0.708 56.617 55.803 0.177 0.000 0.988 290 Q CB 0.410 29.228 28.738 0.133 0.000 1.146 290 Q HN 0.650 nan 8.270 nan 0.000 0.383 291 N N 1.408 120.207 118.700 0.164 0.000 3.278 291 N HA 0.414 5.155 4.740 0.000 0.000 0.307 291 N C -1.943 173.695 175.510 0.213 0.000 1.551 291 N CA -0.897 52.234 53.050 0.135 0.000 0.794 291 N CB 1.115 39.619 38.487 0.028 0.000 1.770 291 N HN 0.337 nan 8.380 nan 0.000 0.612 292 D N -1.200 119.354 120.400 0.257 0.000 2.389 292 D HA 0.421 5.061 4.640 0.000 0.000 0.256 292 D C -2.163 174.337 176.300 0.332 0.000 1.239 292 D CA -2.147 52.001 54.000 0.247 0.000 0.925 292 D CB 1.494 42.389 40.800 0.160 0.000 1.145 292 D HN 0.262 nan 8.370 nan 0.000 0.542 293 P HA -0.040 nan 4.420 nan 0.000 0.222 293 P C 1.316 178.565 177.300 -0.084 0.000 1.147 293 P CA 0.540 63.728 63.100 0.147 0.000 0.790 293 P CB 0.297 32.102 31.700 0.175 0.000 0.780 294 R N 0.158 120.598 120.500 -0.101 0.000 2.159 294 R HA -0.152 4.188 4.340 0.000 0.000 0.237 294 R C 2.000 178.293 176.300 -0.012 0.000 1.131 294 R CA 1.132 57.145 56.100 -0.145 0.000 0.982 294 R CB -0.471 29.784 30.300 -0.074 0.000 0.868 294 R HN 0.403 nan 8.270 nan 0.000 0.453 295 E N 0.472 120.714 120.200 0.070 0.000 2.118 295 E HA -0.212 4.138 4.350 0.000 0.000 0.195 295 E C 1.945 178.617 176.600 0.120 0.000 0.992 295 E CA 1.222 57.691 56.400 0.115 0.000 0.804 295 E CB -0.151 29.657 29.700 0.180 0.000 0.741 295 E HN 0.370 nan 8.360 nan 0.000 0.458 296 I N 0.916 121.540 120.570 0.089 0.000 2.252 296 I HA -0.257 3.913 4.170 0.000 0.000 0.245 296 I C 2.659 178.945 176.117 0.281 0.000 1.102 296 I CA 1.155 62.539 61.300 0.140 0.000 1.385 296 I CB -0.201 37.840 38.000 0.068 0.000 1.064 296 I HN 0.122 nan 8.210 nan 0.000 0.414 297 E N 0.856 121.212 120.200 0.261 0.000 2.077 297 E HA -0.186 4.164 4.350 0.000 0.000 0.193 297 E C 2.326 179.124 176.600 0.329 0.000 0.989 297 E CA 1.418 58.012 56.400 0.324 0.000 0.800 297 E CB 0.163 29.915 29.700 0.087 0.000 0.746 297 E HN 0.244 nan 8.360 nan 0.000 0.452 298 V N 1.325 121.357 119.914 0.197 0.000 2.295 298 V HA -0.267 3.853 4.120 0.000 0.000 0.246 298 V C 2.473 178.673 176.094 0.178 0.000 1.049 298 V CA 1.509 63.907 62.300 0.163 0.000 1.024 298 V CB -0.424 31.461 31.823 0.103 0.000 0.648 298 V HN 0.348 nan 8.190 nan 0.000 0.447 299 L N -1.604 119.739 121.223 0.200 0.000 2.046 299 L HA -0.216 4.124 4.340 0.000 0.000 0.208 299 L C 2.327 179.353 176.870 0.260 0.000 1.077 299 L CA 2.211 57.168 54.840 0.195 0.000 0.747 299 L CB -0.552 41.630 42.059 0.205 0.000 0.896 299 L HN 0.552 nan 8.230 nan 0.000 0.432 300 W N 1.613 123.015 121.300 0.170 0.000 2.335 300 W HA -0.254 4.406 4.660 -0.000 0.000 0.311 300 W C 2.227 178.814 176.519 0.114 0.000 1.213 300 W CA 2.177 59.646 57.345 0.207 0.000 1.274 300 W CB -0.437 29.135 29.460 0.187 0.000 1.148 300 W HN 0.132 nan 8.180 nan 0.000 0.498 301 N N -0.451 118.311 118.700 0.104 0.000 2.149 301 N HA -0.226 4.514 4.740 0.000 0.000 0.188 301 N C 1.863 177.268 175.510 -0.175 0.000 1.019 301 N CA 2.244 55.208 53.050 -0.143 0.000 0.857 301 N CB -0.431 38.092 38.487 0.059 0.000 0.997 301 N HN 0.193 nan 8.380 nan 0.000 0.426 302 M N -0.074 119.482 119.600 -0.074 0.000 2.319 302 M HA -0.042 4.438 4.480 0.000 0.000 0.265 302 M C 1.234 177.444 176.300 -0.150 0.000 1.068 302 M CA 1.293 56.543 55.300 -0.083 0.000 1.118 302 M CB 0.193 32.782 32.600 -0.018 0.000 1.395 302 M HN 0.047 nan 8.290 nan 0.000 0.435 303 K N -0.181 120.097 120.400 -0.203 0.000 2.380 303 K HA 0.064 4.384 4.320 0.000 0.000 0.198 303 K C 1.733 177.979 176.600 -0.591 0.000 1.070 303 K CA 0.025 56.118 56.287 -0.323 0.000 1.040 303 K CB 0.370 32.717 32.500 -0.255 0.000 0.903 303 K HN 0.271 nan 8.250 nan 0.000 0.549 304 K N 1.448 121.479 120.400 -0.614 0.000 2.097 304 K HA -0.186 4.134 4.320 0.000 0.000 0.206 304 K C 1.585 177.889 176.600 -0.494 0.000 1.049 304 K CA 1.805 57.672 56.287 -0.699 0.000 0.933 304 K CB -0.116 31.805 32.500 -0.965 0.000 0.717 304 K HN 0.002 nan 8.250 nan 0.000 0.442 305 D N 1.503 121.673 120.400 -0.384 0.000 2.091 305 D HA -0.180 4.460 4.640 0.000 0.000 0.199 305 D C 2.193 178.351 176.300 -0.237 0.000 0.980 305 D CA 0.924 54.768 54.000 -0.260 0.000 0.831 305 D CB -0.011 40.670 40.800 -0.199 0.000 0.987 305 D HN 0.253 nan 8.370 nan 0.000 0.460 306 R N 0.060 120.411 120.500 -0.248 0.000 2.091 306 R HA -0.077 4.263 4.340 0.000 0.000 0.238 306 R C 2.295 178.460 176.300 -0.224 0.000 1.136 306 R CA 1.034 57.011 56.100 -0.204 0.000 0.959 306 R CB -0.116 30.074 30.300 -0.184 0.000 0.856 306 R HN 0.256 nan 8.270 nan 0.000 0.437 307 L N 0.616 121.623 121.223 -0.360 0.000 2.607 307 L HA 0.118 4.458 4.340 0.000 0.000 0.228 307 L C 0.083 176.812 176.870 -0.235 0.000 1.123 307 L CA -0.102 54.531 54.840 -0.345 0.000 0.890 307 L CB 0.257 41.967 42.059 -0.581 0.000 1.103 307 L HN 0.258 nan 8.230 nan 0.000 0.468 308 Q N -0.186 119.477 119.800 -0.227 0.000 2.451 308 Q HA -0.236 4.104 4.340 0.000 0.000 0.305 308 Q C -0.765 175.239 176.000 0.008 0.000 1.345 308 Q CA 0.765 56.505 55.803 -0.105 0.000 0.854 308 Q CB -1.903 26.807 28.738 -0.047 0.000 1.162 308 Q HN 0.295 nan 8.270 nan 0.000 0.440 309 Y N 0.454 120.651 120.300 -0.171 0.000 2.610 309 Y HA -0.056 4.494 4.550 0.000 0.000 0.332 309 Y C 1.822 177.600 175.900 -0.204 0.000 1.201 309 Y CA 0.222 58.171 58.100 -0.252 0.000 1.465 309 Y CB 0.498 38.583 38.460 -0.624 0.000 1.283 309 Y HN 0.179 nan 8.280 nan 0.000 0.563 310 Q N 3.366 123.225 119.800 0.098 0.000 2.282 310 Q HA 0.122 4.462 4.340 0.000 0.000 0.206 310 Q C -0.456 175.635 176.000 0.152 0.000 0.878 310 Q CA 0.043 55.915 55.803 0.116 0.000 0.944 310 Q CB 0.112 28.939 28.738 0.147 0.000 1.100 310 Q HN 0.583 nan 8.270 nan 0.000 0.509 311 F N -0.989 119.058 119.950 0.161 0.000 2.557 311 F HA 0.888 5.415 4.527 0.000 0.000 0.336 311 F C -0.487 175.395 175.800 0.136 0.000 1.058 311 F CA -1.823 56.215 58.000 0.065 0.000 0.988 311 F CB 0.936 39.888 39.000 -0.081 0.000 1.275 311 F HN -0.198 nan 8.300 nan 0.000 0.488 312 A N 1.475 124.356 122.820 0.101 0.000 2.435 312 A HA 0.832 5.152 4.320 0.000 0.000 0.304 312 A C -3.057 174.250 177.584 -0.462 0.000 1.064 312 A CA -1.984 49.819 52.037 -0.389 0.000 0.727 312 A CB 1.570 20.410 19.000 -0.268 0.000 1.284 312 A HN 0.597 nan 8.150 nan 0.000 0.415 313 P HA 0.482 nan 4.420 nan 0.000 0.281 313 P C -1.194 175.650 177.300 -0.760 0.000 1.249 313 P CA -0.108 62.527 63.100 -0.775 0.000 0.810 313 P CB 0.875 32.074 31.700 -0.834 0.000 1.008 314 F N 2.303 121.624 119.950 -1.049 0.000 2.536 314 F HA 0.510 5.037 4.527 0.000 0.000 0.322 314 F C -1.597 173.618 175.800 -0.975 0.000 1.144 314 F CA -1.177 56.297 58.000 -0.875 0.000 0.924 314 F CB 1.038 39.608 39.000 -0.718 0.000 1.181 314 F HN 0.054 nan 8.300 nan 0.000 0.438 315 F N 6.540 125.884 119.950 -1.010 0.000 2.334 315 F HA 0.280 4.808 4.527 0.000 0.000 0.367 315 F C -0.235 175.247 175.800 -0.531 0.000 1.115 315 F CA -0.603 57.073 58.000 -0.539 0.000 1.116 315 F CB 0.469 39.325 39.000 -0.240 0.000 1.230 315 F HN 0.472 nan 8.300 nan 0.000 0.484 316 W N 3.270 124.396 121.300 -0.290 0.000 2.365 316 W HA 0.510 5.170 4.660 -0.000 0.000 0.410 316 W C -0.681 176.043 176.519 0.342 0.000 1.634 316 W CA -0.798 56.505 57.345 -0.070 0.000 1.761 316 W CB 1.053 30.526 29.460 0.022 0.000 1.485 316 W HN 0.256 nan 8.180 nan 0.000 0.706 317 Q N 0.733 120.859 119.800 0.544 0.000 2.359 317 Q HA 0.276 4.616 4.340 0.000 0.000 0.274 317 Q C -1.010 174.974 176.000 -0.026 0.000 1.074 317 Q CA -1.001 54.992 55.803 0.316 0.000 0.810 317 Q CB 2.105 30.969 28.738 0.209 0.000 1.342 317 Q HN 0.146 nan 8.270 nan 0.000 0.427 318 V N 1.401 121.054 119.914 -0.435 0.000 2.557 318 V HA 0.213 4.333 4.120 0.000 0.000 0.301 318 V C 1.400 177.264 176.094 -0.384 0.000 1.026 318 V CA 1.950 63.725 62.300 -0.875 0.000 1.137 318 V CB 0.109 31.317 31.823 -1.025 0.000 0.917 318 V HN 1.105 nan 8.190 nan 0.000 0.484 319 G N 3.648 112.200 108.800 -0.412 0.000 2.195 319 G HA2 -0.149 3.811 3.960 0.000 0.000 0.246 319 G HA3 -0.149 3.811 3.960 0.000 0.000 0.246 319 G C 0.551 175.666 174.900 0.359 0.000 0.984 319 G CA -0.090 44.926 45.100 -0.141 0.000 0.633 319 G HN 1.340 nan 8.290 nan 0.000 0.525 320 G N -0.226 108.634 108.800 0.101 0.000 2.572 320 G HA2 0.514 4.474 3.960 0.000 0.000 0.261 320 G HA3 0.514 4.474 3.960 0.000 0.000 0.261 320 G C -0.092 174.939 174.900 0.218 0.000 1.197 320 G CA 0.341 45.470 45.100 0.050 0.000 0.870 320 G HN 0.528 nan 8.290 nan 0.000 0.548 321 K N -0.655 119.947 120.400 0.338 0.000 2.156 321 K HA 0.543 4.863 4.320 0.000 0.000 0.250 321 K C -1.847 174.920 176.600 0.279 0.000 0.955 321 K CA -0.837 55.473 56.287 0.039 0.000 0.855 321 K CB 1.455 33.930 32.500 -0.041 0.000 1.101 321 K HN 0.465 nan 8.250 nan 0.000 0.434 322 Y N 0.922 121.109 120.300 -0.189 0.000 2.433 322 Y HA 0.325 4.875 4.550 -0.000 0.000 0.337 322 Y C -1.489 174.104 175.900 -0.512 0.000 1.026 322 Y CA -0.402 57.407 58.100 -0.485 0.000 1.037 322 Y CB 2.269 40.130 38.460 -0.999 0.000 1.245 322 Y HN 0.555 nan 8.280 nan 0.000 0.443 323 T N 6.353 120.310 114.554 -0.995 0.000 2.812 323 T HA 0.318 4.668 4.350 0.000 0.000 0.282 323 T C -1.897 172.200 174.700 -1.005 0.000 0.990 323 T CA -0.456 61.161 62.100 -0.805 0.000 0.960 323 T CB 0.624 69.200 68.868 -0.487 0.000 0.948 323 T HN 0.507 nan 8.240 nan 0.000 0.438 324 Y N 5.531 125.203 120.300 -1.046 0.000 2.429 324 Y HA 0.462 5.012 4.550 0.000 0.000 0.342 324 Y C -2.030 173.593 175.900 -0.462 0.000 1.004 324 Y CA -2.562 55.053 58.100 -0.809 0.000 1.075 324 Y CB 2.401 40.385 38.460 -0.793 0.000 1.214 324 Y HN 0.356 nan 8.280 nan 0.000 0.455 325 P HA 0.012 nan 4.420 nan 0.000 0.253 325 P C 0.680 177.526 177.300 -0.758 0.000 1.260 325 P CA 0.730 63.000 63.100 -1.384 0.000 0.800 325 P CB 0.229 31.352 31.700 -0.961 0.000 1.162 326 T N 0.232 114.449 114.554 -0.561 0.000 2.720 326 T HA -0.122 4.228 4.350 0.000 0.000 0.268 326 T C 1.058 175.522 174.700 -0.394 0.000 1.037 326 T CA 1.685 63.547 62.100 -0.396 0.000 1.144 326 T CB -0.554 68.120 68.868 -0.324 0.000 0.864 326 T HN 0.178 nan 8.240 nan 0.000 0.444 327 D N 0.503 120.564 120.400 -0.565 0.000 2.339 327 D HA 0.120 4.760 4.640 0.000 0.000 0.217 327 D C 0.690 176.794 176.300 -0.327 0.000 1.050 327 D CA 0.116 53.821 54.000 -0.492 0.000 0.856 327 D CB -0.060 40.257 40.800 -0.804 0.000 0.922 327 D HN 0.363 nan 8.370 nan 0.000 0.518 328 K N 0.138 120.348 120.400 -0.318 0.000 2.489 328 K HA 0.161 4.481 4.320 0.000 0.000 0.278 328 K C 1.164 177.721 176.600 -0.072 0.000 1.000 328 K CA 1.045 57.251 56.287 -0.136 0.000 1.012 328 K CB 0.382 32.768 32.500 -0.190 0.000 0.903 328 K HN 0.200 nan 8.250 nan 0.000 0.485 329 G N 3.507 112.304 108.800 -0.004 0.000 2.254 329 G HA2 -0.239 3.721 3.960 0.000 0.000 0.225 329 G HA3 -0.239 3.721 3.960 0.000 0.000 0.225 329 G C -0.188 174.747 174.900 0.059 0.000 1.003 329 G CA -0.275 44.837 45.100 0.022 0.000 0.622 329 G HN 0.614 nan 8.290 nan 0.000 0.507 330 R N 0.158 120.709 120.500 0.084 0.000 2.254 330 R HA 0.657 4.997 4.340 0.000 0.000 0.318 330 R C 1.058 177.531 176.300 0.287 0.000 1.031 330 R CA -0.035 56.173 56.100 0.180 0.000 0.905 330 R CB 1.302 31.730 30.300 0.212 0.000 1.050 330 R HN 0.360 nan 8.270 nan 0.000 0.456 331 M N 1.792 121.500 119.600 0.181 0.000 2.657 331 M HA 0.085 4.565 4.480 0.000 0.000 0.262 331 M C -0.113 176.026 176.300 -0.269 0.000 1.213 331 M CA 0.956 56.245 55.300 -0.019 0.000 1.182 331 M CB 0.730 33.270 32.600 -0.101 0.000 1.303 331 M HN 0.492 nan 8.290 nan 0.000 0.501 332 H N 0.227 119.391 119.070 0.157 0.000 2.638 332 H HA 0.169 4.725 4.556 0.000 0.000 0.317 332 H C -1.675 173.738 175.328 0.141 0.000 1.006 332 H CA -0.680 55.431 56.048 0.105 0.000 1.222 332 H CB 0.406 30.233 29.762 0.108 0.000 1.419 332 H HN 0.224 nan 8.280 nan 0.000 0.489 333 Y N 2.884 123.211 120.300 0.046 0.000 2.411 333 Y HA 0.147 4.697 4.550 0.000 0.000 0.333 333 Y C 0.005 176.020 175.900 0.193 0.000 1.186 333 Y CA 0.015 58.248 58.100 0.221 0.000 1.381 333 Y CB 0.768 39.425 38.460 0.328 0.000 1.273 333 Y HN 0.536 nan 8.280 nan 0.000 0.546 334 Q N 4.321 123.809 119.800 -0.520 0.000 2.285 334 Q HA 0.287 4.627 4.340 0.000 0.000 0.269 334 Q C -1.471 174.196 176.000 -0.554 0.000 1.030 334 Q CA -0.651 54.965 55.803 -0.312 0.000 0.788 334 Q CB 0.672 29.360 28.738 -0.083 0.000 1.266 334 Q HN 0.740 nan 8.270 nan 0.000 0.438 335 H N 2.535 121.550 119.070 -0.091 0.000 2.948 335 H HA -0.021 4.535 4.556 -0.000 0.000 0.351 335 H C -0.156 175.241 175.328 0.116 0.000 1.079 335 H CA 0.424 56.541 56.048 0.115 0.000 1.407 335 H CB 0.275 30.161 29.762 0.206 0.000 1.373 335 H HN 0.631 nan 8.280 nan 0.000 0.605 336 F N 2.318 122.378 119.950 0.185 0.000 2.623 336 F HA -0.100 4.427 4.527 0.000 0.000 0.386 336 F C 1.244 177.093 175.800 0.082 0.000 1.068 336 F CA 0.164 58.233 58.000 0.116 0.000 1.265 336 F CB 0.284 39.372 39.000 0.146 0.000 1.026 336 F HN 0.459 nan 8.300 nan 0.000 0.568 337 R N 3.692 123.975 120.500 -0.361 0.000 2.246 337 R HA 0.267 4.607 4.340 0.000 0.000 0.199 337 R C 1.179 177.137 176.300 -0.570 0.000 0.984 337 R CA 0.402 56.307 56.100 -0.325 0.000 1.015 337 R CB -0.494 29.746 30.300 -0.099 0.000 0.930 337 R HN 1.016 nan 8.270 nan 0.000 0.475 338 G N 0.702 108.594 108.800 -1.514 0.000 2.741 338 G HA2 -0.300 3.660 3.960 0.000 0.000 0.222 338 G HA3 -0.300 3.660 3.960 0.000 0.000 0.222 338 G C -0.058 174.547 174.900 -0.492 0.000 1.364 338 G CA -0.385 43.978 45.100 -1.229 0.000 0.866 338 G HN 0.305 nan 8.290 nan 0.000 0.555 339 F N -1.480 118.343 119.950 -0.210 0.000 3.100 339 F HA -0.229 4.298 4.527 0.000 0.000 0.283 339 F C 1.800 177.575 175.800 -0.041 0.000 0.900 339 F CA 1.684 59.615 58.000 -0.116 0.000 1.010 339 F CB -1.620 37.289 39.000 -0.151 0.000 1.029 339 F HN 0.746 nan 8.300 nan 0.000 0.637 340 Q N 1.305 121.186 119.800 0.135 0.000 2.291 340 Q HA -0.205 4.135 4.340 0.000 0.000 0.206 340 Q C 1.500 177.576 176.000 0.128 0.000 0.976 340 Q CA 1.666 57.578 55.803 0.181 0.000 0.875 340 Q CB 0.026 28.927 28.738 0.271 0.000 0.927 340 Q HN 0.645 nan 8.270 nan 0.000 0.450 341 D N -0.297 120.165 120.400 0.102 0.000 2.491 341 D HA 0.023 4.663 4.640 0.000 0.000 0.228 341 D C 0.070 176.403 176.300 0.055 0.000 1.183 341 D CA -0.416 53.630 54.000 0.076 0.000 0.827 341 D CB -0.386 40.448 40.800 0.057 0.000 0.989 341 D HN 0.143 nan 8.370 nan 0.000 0.494 342 I N 0.317 120.918 120.570 0.051 0.000 2.775 342 I HA 0.023 4.193 4.170 0.000 0.000 0.290 342 I C 0.339 176.443 176.117 -0.021 0.000 1.203 342 I CA 0.198 61.445 61.300 -0.088 0.000 1.433 342 I CB -0.489 37.461 38.000 -0.083 0.000 1.354 342 I HN 0.176 nan 8.210 nan 0.000 0.579 343 F N 4.462 124.444 119.950 0.052 0.000 3.084 343 F HA -0.364 4.163 4.527 0.000 0.000 0.286 343 F C 1.784 177.607 175.800 0.037 0.000 0.855 343 F CA 1.174 59.196 58.000 0.036 0.000 1.091 343 F CB -1.406 37.608 39.000 0.023 0.000 1.177 343 F HN 0.641 nan 8.300 nan 0.000 0.542 344 K N 0.428 120.903 120.400 0.124 0.000 2.044 344 K HA -0.186 4.134 4.320 0.000 0.000 0.210 344 K C 0.816 177.478 176.600 0.103 0.000 1.049 344 K CA 1.916 58.261 56.287 0.097 0.000 0.927 344 K CB 0.066 32.603 32.500 0.061 0.000 0.713 344 K HN 0.357 nan 8.250 nan 0.000 0.443 345 N N 0.688 119.451 118.700 0.106 0.000 2.471 345 N HA 0.111 4.851 4.740 0.000 0.000 0.288 345 N C -0.845 174.765 175.510 0.166 0.000 1.220 345 N CA -0.517 52.596 53.050 0.105 0.000 0.893 345 N CB 1.217 39.745 38.487 0.068 0.000 1.256 345 N HN 0.025 nan 8.380 nan 0.000 0.534 346 E N 1.483 121.763 120.200 0.133 0.000 2.404 346 E HA 0.217 4.568 4.350 0.000 0.000 0.261 346 E C -1.718 174.985 176.600 0.172 0.000 1.074 346 E CA -0.976 55.519 56.400 0.158 0.000 0.917 346 E CB 0.085 29.834 29.700 0.082 0.000 0.965 346 E HN 0.397 nan 8.360 nan 0.000 0.433 347 P HA 0.109 nan 4.420 nan 0.000 0.274 347 P C -0.631 176.718 177.300 0.081 0.000 1.246 347 P CA -0.141 63.067 63.100 0.179 0.000 0.795 347 P CB 0.746 32.610 31.700 0.273 0.000 1.006 348 E N 1.177 121.401 120.200 0.040 0.000 2.376 348 E HA 0.398 4.748 4.350 0.000 0.000 0.236 348 E C -1.088 175.483 176.600 -0.049 0.000 0.962 348 E CA -0.322 56.078 56.400 -0.001 0.000 0.768 348 E CB -0.151 29.545 29.700 -0.006 0.000 1.236 348 E HN 0.354 nan 8.360 nan 0.000 0.431 349 L N 3.154 124.337 121.223 -0.068 0.000 2.350 349 L HA 0.472 4.812 4.340 0.000 0.000 0.260 349 L C -1.677 175.096 176.870 -0.163 0.000 1.015 349 L CA -2.127 52.602 54.840 -0.185 0.000 0.821 349 L CB 1.722 43.689 42.059 -0.154 0.000 1.370 349 L HN 0.295 nan 8.230 nan 0.000 0.416 350 P HA -0.064 nan 4.420 nan 0.000 0.222 350 P C -1.251 176.157 177.300 0.180 0.000 1.147 350 P CA 1.211 64.288 63.100 -0.038 0.000 0.790 350 P CB 0.005 31.692 31.700 -0.023 0.000 0.780 351 Y N -5.833 114.467 120.300 -0.001 0.000 2.604 351 Y HA 0.422 4.972 4.550 0.000 0.000 0.331 351 Y C 0.841 176.791 175.900 0.083 0.000 1.158 351 Y CA -1.330 56.796 58.100 0.043 0.000 1.056 351 Y CB 0.397 38.890 38.460 0.055 0.000 1.330 351 Y HN -0.461 nan 8.280 nan 0.000 0.457 352 K N 1.453 121.918 120.400 0.109 0.000 2.103 352 K HA -0.081 4.239 4.320 0.000 0.000 0.207 352 K C 1.447 178.043 176.600 -0.007 0.000 1.048 352 K CA 1.838 58.142 56.287 0.028 0.000 0.930 352 K CB -0.177 32.343 32.500 0.034 0.000 0.716 352 K HN 0.768 nan 8.250 nan 0.000 0.444 353 A N 0.374 123.231 122.820 0.062 0.000 2.370 353 A HA 0.047 4.367 4.320 0.000 0.000 0.238 353 A C 1.351 178.870 177.584 -0.107 0.000 1.289 353 A CA -0.317 51.750 52.037 0.051 0.000 0.885 353 A CB -0.578 18.534 19.000 0.187 0.000 0.961 353 A HN 0.317 nan 8.150 nan 0.000 0.499 354 F N 0.302 119.823 119.950 -0.714 0.000 2.126 354 F HA 0.040 4.567 4.527 0.000 0.000 0.299 354 F C 0.550 176.196 175.800 -0.257 0.000 1.096 354 F CA 1.606 59.139 58.000 -0.779 0.000 1.255 354 F CB 0.002 38.537 39.000 -0.776 0.000 0.997 354 F HN 0.168 nan 8.300 nan 0.000 0.479 355 L N 0.000 121.083 121.223 -0.233 0.000 2.949 355 L HA 0.000 4.340 4.340 0.000 0.000 0.249 355 L CA 0.000 54.708 54.840 -0.219 0.000 0.813 355 L CB 0.000 41.968 42.059 -0.152 0.000 0.961 355 L HN 0.000 nan 8.230 nan 0.000 0.502