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 3ip5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDVVIAVGAP LTGPNAAFGA QIQKGAEQAA KDINAAGGIN GEQIKIVLGD DATA SEQUENCE DVSDPKQGIS VANKFVADGV KFVVGHFNSG VSIPASEVYA ENGILEITPA DATA SEQUENCE ATNPVFTERG LWNTFRTCGR DDQQGGIAGK YLADHFKDAK VAIIHDKTPY DATA SEQUENCE GQGLADETKK AANAAGVTEV MYEGVNVGDK DFSALISKMK EAGVSIIYWG DATA SEQUENCE GLHTEAGLII RQAADQGLKA KLVSGDGIVS NELASIAGDA VEGTLNTFGP DATA SEQUENCE DPTLRPENKE LVEKFKAAGF NPEAYTLYSY AAMQAIAGAA KAAGSVEPEK DATA SEQUENCE VAEALKKGSF PTALGEISFD EKGDPKLPGY VMYEWKKGPD GKFTYIQQ 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 D N 2.047 122.449 120.400 0.002 0.000 2.472 2 D HA 0.318 4.975 4.640 0.028 0.000 0.237 2 D C -0.363 175.942 176.300 0.009 0.000 1.141 2 D CA 0.113 54.112 54.000 -0.002 0.000 0.875 2 D CB 1.188 41.985 40.800 -0.005 0.000 1.192 2 D HN 0.439 nan 8.370 nan 0.000 0.450 3 V N 2.959 122.877 119.914 0.007 0.000 2.389 3 V HA 0.082 4.219 4.120 0.028 0.000 0.264 3 V C 0.348 176.461 176.094 0.032 0.000 1.049 3 V CA -0.621 61.703 62.300 0.039 0.000 0.932 3 V CB 1.159 32.990 31.823 0.014 0.000 1.011 3 V HN 0.213 nan 8.190 nan 0.000 0.475 4 V N 7.552 127.497 119.914 0.052 0.000 2.389 4 V HA 0.373 4.510 4.120 0.028 0.000 0.264 4 V C 0.122 176.225 176.094 0.014 0.000 1.049 4 V CA -0.005 62.302 62.300 0.011 0.000 0.932 4 V CB 0.631 32.453 31.823 -0.003 0.000 1.011 4 V HN 0.634 nan 8.190 nan 0.000 0.475 5 I N 4.362 124.907 120.570 -0.042 0.000 2.406 5 I HA 0.687 4.874 4.170 0.028 0.000 0.290 5 I C 0.351 176.345 176.117 -0.205 0.000 0.999 5 I CA -0.528 60.726 61.300 -0.078 0.000 1.124 5 I CB 1.880 39.831 38.000 -0.081 0.000 1.289 5 I HN 0.620 nan 8.210 nan 0.000 0.441 6 A N 6.207 128.802 122.820 -0.375 0.000 2.303 6 A HA 0.728 5.065 4.320 0.028 0.000 0.317 6 A C -0.507 176.834 177.584 -0.405 0.000 1.149 6 A CA -0.475 51.194 52.037 -0.613 0.000 0.822 6 A CB 1.209 19.243 19.000 -1.611 0.000 1.131 6 A HN 0.462 nan 8.150 nan 0.000 0.493 7 V N 1.929 121.696 119.914 -0.246 0.000 2.350 7 V HA 0.552 4.689 4.120 0.028 0.000 0.276 7 V C 0.807 176.901 176.094 0.000 0.000 1.028 7 V CA 0.005 62.236 62.300 -0.115 0.000 0.860 7 V CB 1.177 32.974 31.823 -0.043 0.000 0.990 7 V HN 1.067 nan 8.190 nan 0.000 0.453 8 G N 3.641 112.380 108.800 -0.102 0.000 2.384 8 G HA2 0.766 4.743 3.960 0.028 0.000 0.316 8 G HA3 0.766 4.743 3.960 0.028 0.000 0.316 8 G C -0.389 174.382 174.900 -0.216 0.000 1.160 8 G CA 0.187 45.181 45.100 -0.176 0.000 0.936 8 G HN 1.164 nan 8.290 nan 0.000 0.455 9 A N 4.016 126.879 122.820 0.072 0.000 2.586 9 A HA 0.878 5.215 4.320 0.028 0.000 0.291 9 A C -3.094 174.578 177.584 0.147 0.000 1.062 9 A CA -1.195 50.917 52.037 0.124 0.000 0.666 9 A CB 1.810 20.848 19.000 0.063 0.000 1.281 9 A HN 0.392 nan 8.150 nan 0.000 0.421 10 P HA 0.304 nan 4.420 nan 0.000 0.256 10 P C 0.346 177.686 177.300 0.066 0.000 1.689 10 P CA 0.048 63.214 63.100 0.110 0.000 1.124 10 P CB 0.008 31.782 31.700 0.125 0.000 1.766 11 L N 1.421 122.685 121.223 0.067 0.000 2.313 11 L HA 0.033 4.390 4.340 0.028 0.000 0.214 11 L C 1.497 178.395 176.870 0.046 0.000 1.119 11 L CA 1.047 55.916 54.840 0.049 0.000 0.809 11 L CB -0.535 41.554 42.059 0.050 0.000 0.933 11 L HN 0.347 nan 8.230 nan 0.000 0.449 12 T N -3.086 111.501 114.554 0.055 0.000 2.888 12 T HA 0.755 5.122 4.350 0.028 0.000 0.288 12 T C 0.128 174.868 174.700 0.066 0.000 1.063 12 T CA -0.176 61.955 62.100 0.053 0.000 1.010 12 T CB 2.351 71.246 68.868 0.046 0.000 1.214 12 T HN 0.288 nan 8.240 nan 0.000 0.533 13 G N 1.040 109.878 108.800 0.063 0.000 2.660 13 G HA2 -0.033 3.944 3.960 0.028 0.000 0.247 13 G HA3 -0.033 3.944 3.960 0.028 0.000 0.247 13 G C -2.239 172.717 174.900 0.094 0.000 1.328 13 G CA -0.288 44.856 45.100 0.074 0.000 0.884 13 G HN 0.742 nan 8.290 nan 0.000 0.531 14 P HA 0.017 nan 4.420 nan 0.000 0.221 14 P C 1.106 178.551 177.300 0.241 0.000 1.145 14 P CA 1.359 64.538 63.100 0.131 0.000 0.795 14 P CB 0.023 31.794 31.700 0.120 0.000 0.775 15 N N -1.152 117.688 118.700 0.235 0.000 2.238 15 N HA 0.174 4.931 4.740 0.028 0.000 0.222 15 N C 1.275 176.850 175.510 0.108 0.000 1.133 15 N CA 0.201 53.417 53.050 0.277 0.000 0.854 15 N CB 0.043 38.687 38.487 0.262 0.000 1.041 15 N HN 0.020 nan 8.380 nan 0.000 0.510 16 A N 1.104 123.976 122.820 0.087 0.000 1.986 16 A HA -0.151 4.186 4.320 0.028 0.000 0.220 16 A C 2.328 179.904 177.584 -0.013 0.000 1.171 16 A CA 1.967 54.027 52.037 0.038 0.000 0.640 16 A CB -0.411 18.618 19.000 0.048 0.000 0.811 16 A HN 0.318 nan 8.150 nan 0.000 0.451 17 A N -1.331 121.444 122.820 -0.076 0.000 1.930 17 A HA 0.059 4.396 4.320 0.028 0.000 0.217 17 A C 1.887 179.299 177.584 -0.286 0.000 1.175 17 A CA 1.450 53.368 52.037 -0.197 0.000 0.627 17 A CB -0.654 18.137 19.000 -0.349 0.000 0.815 17 A HN 0.468 nan 8.150 nan 0.000 0.443 18 F N 0.294 120.080 119.950 -0.274 0.000 2.206 18 F HA 0.055 4.599 4.527 0.029 0.000 0.298 18 F C 2.622 178.230 175.800 -0.319 0.000 1.090 18 F CA 0.789 58.522 58.000 -0.445 0.000 1.323 18 F CB -0.940 37.312 39.000 -1.246 0.000 1.028 18 F HN 0.267 nan 8.300 nan 0.000 0.492 19 G N -0.254 108.497 108.800 -0.081 0.000 2.442 19 G HA2 -0.224 3.753 3.960 0.028 0.000 0.219 19 G HA3 -0.224 3.753 3.960 0.028 0.000 0.219 19 G C 1.900 176.802 174.900 0.003 0.000 1.141 19 G CA 0.923 46.010 45.100 -0.022 0.000 0.763 19 G HN 0.447 nan 8.290 nan 0.000 0.554 20 A N 0.288 123.116 122.820 0.012 0.000 1.898 20 A HA -0.020 4.317 4.320 0.028 0.000 0.216 20 A C 2.324 179.916 177.584 0.014 0.000 1.181 20 A CA 1.810 53.845 52.037 -0.003 0.000 0.620 20 A CB -0.404 18.657 19.000 0.101 0.000 0.819 20 A HN 0.444 nan 8.150 nan 0.000 0.442 21 Q N -0.370 119.547 119.800 0.194 0.000 2.077 21 Q HA -0.178 4.179 4.340 0.028 0.000 0.206 21 Q C 2.040 178.136 176.000 0.160 0.000 0.989 21 Q CA 1.867 57.833 55.803 0.272 0.000 0.853 21 Q CB -0.390 28.514 28.738 0.276 0.000 0.907 21 Q HN 0.745 nan 8.270 nan 0.000 0.418 22 I N 0.291 120.940 120.570 0.132 0.000 2.202 22 I HA -0.298 3.889 4.170 0.028 0.000 0.242 22 I C 2.716 178.868 176.117 0.058 0.000 1.091 22 I CA 1.219 62.587 61.300 0.115 0.000 1.368 22 I CB -0.316 37.739 38.000 0.091 0.000 1.058 22 I HN 0.311 nan 8.210 nan 0.000 0.410 23 Q N 1.191 120.996 119.800 0.007 0.000 2.050 23 Q HA -0.218 4.139 4.340 0.028 0.000 0.202 23 Q C 2.200 178.178 176.000 -0.036 0.000 0.980 23 Q CA 1.436 57.226 55.803 -0.022 0.000 0.840 23 Q CB 0.135 28.848 28.738 -0.042 0.000 0.898 23 Q HN 0.279 nan 8.270 nan 0.000 0.424 24 K N -0.180 120.141 120.400 -0.132 0.000 2.057 24 K HA -0.088 4.249 4.320 0.028 0.000 0.207 24 K C 2.061 178.780 176.600 0.199 0.000 1.049 24 K CA 1.249 57.463 56.287 -0.121 0.000 0.931 24 K CB -0.701 31.405 32.500 -0.656 0.000 0.714 24 K HN 0.410 nan 8.250 nan 0.000 0.440 25 G N 1.249 110.155 108.800 0.178 0.000 2.421 25 G HA2 -0.234 3.743 3.960 0.028 0.000 0.216 25 G HA3 -0.234 3.743 3.960 0.028 0.000 0.216 25 G C 1.726 176.812 174.900 0.309 0.000 1.171 25 G CA 1.210 46.525 45.100 0.359 0.000 0.775 25 G HN 0.379 nan 8.290 nan 0.000 0.543 26 A N 0.682 123.585 122.820 0.137 0.000 1.898 26 A HA 0.034 4.371 4.320 0.028 0.000 0.216 26 A C 2.162 179.743 177.584 -0.005 0.000 1.181 26 A CA 1.875 53.928 52.037 0.028 0.000 0.620 26 A CB -0.359 18.639 19.000 -0.004 0.000 0.819 26 A HN 0.445 nan 8.150 nan 0.000 0.442 27 E N -1.048 119.168 120.200 0.028 0.000 2.072 27 E HA -0.241 4.126 4.350 0.028 0.000 0.191 27 E C 2.263 178.868 176.600 0.009 0.000 0.985 27 E CA 1.379 57.780 56.400 0.001 0.000 0.801 27 E CB -0.103 29.596 29.700 -0.002 0.000 0.750 27 E HN 0.656 nan 8.360 nan 0.000 0.452 28 Q N 0.731 120.590 119.800 0.098 0.000 2.079 28 Q HA -0.109 4.248 4.340 0.028 0.000 0.200 28 Q C 1.919 177.940 176.000 0.034 0.000 0.974 28 Q CA 1.765 57.615 55.803 0.078 0.000 0.840 28 Q CB -0.300 28.482 28.738 0.074 0.000 0.898 28 Q HN 0.244 nan 8.270 nan 0.000 0.430 29 A N 0.299 123.028 122.820 -0.151 0.000 1.902 29 A HA -0.094 4.243 4.320 0.028 0.000 0.217 29 A C 2.295 179.696 177.584 -0.304 0.000 1.181 29 A CA 1.969 53.621 52.037 -0.642 0.000 0.623 29 A CB -1.236 17.183 19.000 -0.969 0.000 0.818 29 A HN 0.517 nan 8.150 nan 0.000 0.443 30 A N -0.273 122.431 122.820 -0.193 0.000 1.902 30 A HA -0.191 4.146 4.320 0.028 0.000 0.217 30 A C 2.142 179.663 177.584 -0.105 0.000 1.181 30 A CA 2.095 54.046 52.037 -0.143 0.000 0.623 30 A CB -0.486 18.448 19.000 -0.110 0.000 0.818 30 A HN 0.571 nan 8.150 nan 0.000 0.443 31 K N -0.542 119.810 120.400 -0.080 0.000 2.026 31 K HA -0.211 4.126 4.320 0.028 0.000 0.208 31 K C 1.392 177.960 176.600 -0.053 0.000 1.048 31 K CA 1.823 58.075 56.287 -0.058 0.000 0.929 31 K CB -0.213 32.258 32.500 -0.048 0.000 0.713 31 K HN 0.396 nan 8.250 nan 0.000 0.439 32 D N 0.647 121.018 120.400 -0.049 0.000 2.097 32 D HA -0.136 4.521 4.640 0.028 0.000 0.197 32 D C 1.960 178.235 176.300 -0.042 0.000 0.984 32 D CA 1.151 55.138 54.000 -0.021 0.000 0.826 32 D CB -0.164 40.666 40.800 0.050 0.000 0.973 32 D HN 0.285 nan 8.370 nan 0.000 0.460 33 I N 1.068 121.588 120.570 -0.084 0.000 2.226 33 I HA -0.255 3.932 4.170 0.028 0.000 0.245 33 I C 1.972 178.048 176.117 -0.068 0.000 1.100 33 I CA 0.787 62.035 61.300 -0.086 0.000 1.374 33 I CB -0.212 37.709 38.000 -0.132 0.000 1.057 33 I HN -0.071 nan 8.210 nan 0.000 0.413 34 N N 1.134 119.793 118.700 -0.069 0.000 2.120 34 N HA -0.144 4.613 4.740 0.028 0.000 0.188 34 N C 1.873 177.359 175.510 -0.039 0.000 1.024 34 N CA 1.688 54.706 53.050 -0.054 0.000 0.852 34 N CB -0.405 38.051 38.487 -0.052 0.000 1.003 34 N HN 0.364 nan 8.380 nan 0.000 0.424 35 A N 0.480 123.279 122.820 -0.035 0.000 1.969 35 A HA 0.106 4.443 4.320 0.028 0.000 0.218 35 A C 2.123 179.694 177.584 -0.022 0.000 1.169 35 A CA 1.596 53.617 52.037 -0.026 0.000 0.635 35 A CB -0.548 18.438 19.000 -0.023 0.000 0.810 35 A HN 0.299 nan 8.150 nan 0.000 0.445 36 A N -1.986 120.820 122.820 -0.024 0.000 2.206 36 A HA 0.406 4.743 4.320 0.028 0.000 0.211 36 A C 1.631 179.202 177.584 -0.021 0.000 1.158 36 A CA 1.366 53.392 52.037 -0.019 0.000 0.761 36 A CB -0.596 18.395 19.000 -0.017 0.000 0.801 36 A HN 1.734 nan 8.150 nan 0.000 0.473 37 G N -3.295 105.489 108.800 -0.027 0.000 2.227 37 G HA2 0.361 4.338 3.960 0.028 0.000 0.168 37 G HA3 0.361 4.338 3.960 0.028 0.000 0.168 37 G C 1.250 176.130 174.900 -0.034 0.000 1.006 37 G CA 0.380 45.464 45.100 -0.026 0.000 0.684 37 G HN 2.172 nan 8.290 nan 0.000 0.489 38 G N -0.450 108.322 108.800 -0.046 0.000 2.593 38 G HA2 -0.055 3.922 3.960 0.028 0.000 0.237 38 G HA3 -0.055 3.922 3.960 0.028 0.000 0.237 38 G C -0.123 174.735 174.900 -0.070 0.000 1.312 38 G CA -0.091 44.974 45.100 -0.060 0.000 0.896 38 G HN 1.216 nan 8.290 nan 0.000 0.574 39 I N 1.476 121.998 120.570 -0.080 0.000 2.330 39 I HA 0.296 4.483 4.170 0.028 0.000 0.289 39 I C 0.139 176.219 176.117 -0.061 0.000 1.001 39 I CA -0.521 60.723 61.300 -0.093 0.000 1.193 39 I CB 1.310 39.224 38.000 -0.144 0.000 1.345 39 I HN 0.551 nan 8.210 nan 0.000 0.461 40 N N 5.206 123.878 118.700 -0.047 0.000 2.716 40 N HA -0.205 4.552 4.740 0.028 0.000 0.250 40 N C 0.893 176.390 175.510 -0.021 0.000 1.033 40 N CA 1.368 54.402 53.050 -0.028 0.000 0.727 40 N CB -1.148 37.326 38.487 -0.022 0.000 0.950 40 N HN 1.130 nan 8.380 nan 0.000 0.541 41 G N -1.899 106.887 108.800 -0.024 0.000 2.162 41 G HA2 -0.316 3.661 3.960 0.028 0.000 0.260 41 G HA3 -0.316 3.661 3.960 0.028 0.000 0.260 41 G C -0.326 174.563 174.900 -0.019 0.000 0.976 41 G CA 0.653 45.742 45.100 -0.019 0.000 0.655 41 G HN 0.480 nan 8.290 nan 0.000 0.533 42 E N 0.145 120.330 120.200 -0.025 0.000 2.256 42 E HA 0.429 4.796 4.350 0.028 0.000 0.267 42 E C -0.121 176.459 176.600 -0.034 0.000 0.892 42 E CA -0.760 55.626 56.400 -0.023 0.000 0.775 42 E CB 1.229 30.919 29.700 -0.015 0.000 1.207 42 E HN 0.289 nan 8.360 nan 0.000 0.420 43 Q N 1.168 120.950 119.800 -0.030 0.000 2.340 43 Q HA 0.346 4.703 4.340 0.028 0.000 0.249 43 Q C 0.267 176.241 176.000 -0.044 0.000 0.957 43 Q CA -0.240 55.540 55.803 -0.038 0.000 0.882 43 Q CB 1.074 29.794 28.738 -0.030 0.000 1.235 43 Q HN 0.471 nan 8.270 nan 0.000 0.439 44 I N 2.095 122.628 120.570 -0.061 0.000 2.441 44 I HA 0.039 4.226 4.170 0.028 0.000 0.287 44 I C 0.431 176.517 176.117 -0.052 0.000 1.049 44 I CA -0.247 61.012 61.300 -0.069 0.000 1.381 44 I CB 0.438 38.378 38.000 -0.101 0.000 1.409 44 I HN 0.228 nan 8.210 nan 0.000 0.523 45 K N 7.771 128.146 120.400 -0.042 0.000 2.293 45 K HA 0.418 4.755 4.320 0.028 0.000 0.267 45 K C -0.946 175.626 176.600 -0.046 0.000 1.010 45 K CA -0.388 55.879 56.287 -0.035 0.000 0.875 45 K CB 0.559 33.047 32.500 -0.019 0.000 1.106 45 K HN 0.341 nan 8.250 nan 0.000 0.450 46 I N 5.934 126.474 120.570 -0.049 0.000 2.395 46 I HA 0.206 4.393 4.170 0.028 0.000 0.289 46 I C 0.107 176.198 176.117 -0.044 0.000 1.023 46 I CA -0.608 60.655 61.300 -0.061 0.000 1.350 46 I CB 0.940 38.908 38.000 -0.054 0.000 1.409 46 I HN 0.529 nan 8.210 nan 0.000 0.507 47 V N 5.697 125.571 119.914 -0.068 0.000 2.864 47 V HA 0.677 4.814 4.120 0.028 0.000 0.314 47 V C -0.537 175.563 176.094 0.010 0.000 1.073 47 V CA -0.917 61.376 62.300 -0.013 0.000 0.956 47 V CB 2.260 34.092 31.823 0.015 0.000 1.023 47 V HN 0.487 nan 8.190 nan 0.000 0.435 48 L N 2.912 124.202 121.223 0.111 0.000 2.334 48 L HA 0.932 5.289 4.340 0.028 0.000 0.276 48 L C 0.457 177.515 176.870 0.313 0.000 1.014 48 L CA -0.414 54.521 54.840 0.158 0.000 0.815 48 L CB 2.046 44.159 42.059 0.091 0.000 1.268 48 L HN 0.997 nan 8.230 nan 0.000 0.428 49 G N 0.159 109.188 108.800 0.381 0.000 2.723 49 G HA2 0.375 4.352 3.960 0.028 0.000 0.295 49 G HA3 0.375 4.352 3.960 0.028 0.000 0.295 49 G C -1.792 173.201 174.900 0.156 0.000 1.464 49 G CA -0.260 44.985 45.100 0.241 0.000 1.012 49 G HN 0.485 nan 8.290 nan 0.000 0.522 50 D N 1.963 122.415 120.400 0.088 0.000 2.380 50 D HA 0.218 4.875 4.640 0.028 0.000 0.230 50 D C 0.870 177.219 176.300 0.082 0.000 1.154 50 D CA -0.650 53.402 54.000 0.087 0.000 0.859 50 D CB 1.512 42.350 40.800 0.064 0.000 1.045 50 D HN 0.416 nan 8.370 nan 0.000 0.495 51 D N 1.970 122.449 120.400 0.131 0.000 2.349 51 D HA -0.093 4.564 4.640 0.028 0.000 0.215 51 D C 1.037 177.389 176.300 0.088 0.000 1.016 51 D CA -0.054 54.017 54.000 0.119 0.000 0.870 51 D CB -0.162 40.760 40.800 0.204 0.000 0.917 51 D HN 0.155 nan 8.370 nan 0.000 0.524 52 V N -0.278 119.691 119.914 0.092 0.000 4.253 52 V HA -0.351 3.785 4.120 0.028 0.000 0.233 52 V C 0.794 176.944 176.094 0.094 0.000 0.511 52 V CA 0.765 63.115 62.300 0.083 0.000 0.872 52 V CB -2.999 28.860 31.823 0.059 0.000 0.899 52 V HN 0.372 nan 8.190 nan 0.000 1.196 53 S N -1.513 114.258 115.700 0.119 0.000 3.445 53 S HA -0.265 4.222 4.470 0.028 0.000 0.319 53 S C 0.234 174.878 174.600 0.074 0.000 1.209 53 S CA 1.534 59.807 58.200 0.123 0.000 0.934 53 S CB -0.780 62.515 63.200 0.160 0.000 0.999 53 S HN 1.162 nan 8.310 nan 0.000 0.582 54 D N -0.165 120.264 120.400 0.049 0.000 2.381 54 D HA 0.511 5.168 4.640 0.028 0.000 0.235 54 D C -1.326 174.969 176.300 -0.009 0.000 1.068 54 D CA -2.367 51.646 54.000 0.023 0.000 0.832 54 D CB 1.318 42.132 40.800 0.022 0.000 1.101 54 D HN -0.118 nan 8.370 nan 0.000 0.515 55 P HA -0.184 nan 4.420 nan 0.000 0.216 55 P C 1.028 178.292 177.300 -0.060 0.000 1.150 55 P CA 1.091 64.159 63.100 -0.052 0.000 0.843 55 P CB 0.280 31.956 31.700 -0.040 0.000 0.787 56 K N -0.401 119.976 120.400 -0.039 0.000 2.057 56 K HA -0.138 4.199 4.320 0.028 0.000 0.206 56 K C 2.201 178.774 176.600 -0.045 0.000 1.050 56 K CA 1.319 57.581 56.287 -0.040 0.000 0.935 56 K CB -0.977 31.508 32.500 -0.025 0.000 0.715 56 K HN 0.153 nan 8.250 nan 0.000 0.439 57 Q N 0.394 120.175 119.800 -0.032 0.000 2.124 57 Q HA -0.071 4.286 4.340 0.028 0.000 0.202 57 Q C 1.924 177.894 176.000 -0.050 0.000 0.977 57 Q CA 1.948 57.733 55.803 -0.030 0.000 0.850 57 Q CB -0.579 28.156 28.738 -0.006 0.000 0.901 57 Q HN 0.362 nan 8.270 nan 0.000 0.429 58 G N 0.436 109.196 108.800 -0.065 0.000 2.422 58 G HA2 -0.227 3.750 3.960 0.028 0.000 0.218 58 G HA3 -0.227 3.750 3.960 0.028 0.000 0.218 58 G C 1.375 176.185 174.900 -0.150 0.000 1.146 58 G CA 0.988 46.018 45.100 -0.117 0.000 0.769 58 G HN 0.426 nan 8.290 nan 0.000 0.547 59 I N 0.816 121.305 120.570 -0.136 0.000 2.315 59 I HA -0.142 4.045 4.170 0.028 0.000 0.248 59 I C 2.975 179.025 176.117 -0.112 0.000 1.117 59 I CA 0.903 62.121 61.300 -0.137 0.000 1.404 59 I CB -0.146 37.789 38.000 -0.108 0.000 1.071 59 I HN 0.087 nan 8.210 nan 0.000 0.419 60 S N 0.334 115.980 115.700 -0.091 0.000 2.368 60 S HA -0.141 4.346 4.470 0.028 0.000 0.225 60 S C 2.133 176.656 174.600 -0.128 0.000 1.030 60 S CA 1.173 59.324 58.200 -0.082 0.000 0.999 60 S CB -0.251 62.913 63.200 -0.059 0.000 0.844 60 S HN 0.209 nan 8.310 nan 0.000 0.459 61 V N 1.953 121.764 119.914 -0.172 0.000 2.287 61 V HA -0.235 3.902 4.120 0.028 0.000 0.248 61 V C 2.621 178.401 176.094 -0.524 0.000 1.053 61 V CA 1.790 63.873 62.300 -0.361 0.000 1.027 61 V CB -1.167 30.483 31.823 -0.288 0.000 0.646 61 V HN 0.545 nan 8.190 nan 0.000 0.447 62 A N 0.157 122.845 122.820 -0.221 0.000 1.902 62 A HA -0.234 4.103 4.320 0.028 0.000 0.217 62 A C 2.077 179.712 177.584 0.085 0.000 1.181 62 A CA 2.019 54.072 52.037 0.027 0.000 0.623 62 A CB -0.657 18.206 19.000 -0.230 0.000 0.818 62 A HN 0.596 nan 8.150 nan 0.000 0.443 63 N N -0.322 118.366 118.700 -0.020 0.000 2.188 63 N HA -0.146 4.611 4.740 0.028 0.000 0.184 63 N C 1.708 177.248 175.510 0.050 0.000 1.018 63 N CA 1.570 54.634 53.050 0.023 0.000 0.858 63 N CB -0.268 38.212 38.487 -0.011 0.000 0.989 63 N HN 0.703 nan 8.380 nan 0.000 0.426 64 K N 0.057 120.451 120.400 -0.009 0.000 2.097 64 K HA -0.060 4.277 4.320 0.028 0.000 0.205 64 K C 1.645 178.347 176.600 0.170 0.000 1.050 64 K CA 0.806 57.110 56.287 0.029 0.000 0.938 64 K CB -0.100 32.379 32.500 -0.034 0.000 0.718 64 K HN -0.116 nan 8.250 nan 0.000 0.442 65 F N 1.136 121.160 119.950 0.124 0.000 2.091 65 F HA -0.217 4.327 4.527 0.028 0.000 0.299 65 F C 2.330 178.191 175.800 0.101 0.000 1.103 65 F CA 0.817 58.888 58.000 0.118 0.000 1.228 65 F CB -1.130 37.976 39.000 0.177 0.000 0.984 65 F HN -0.155 nan 8.300 nan 0.000 0.477 66 V N 0.229 120.339 119.914 0.327 0.000 2.252 66 V HA -0.339 3.798 4.120 0.028 0.000 0.249 66 V C 2.661 178.838 176.094 0.139 0.000 1.056 66 V CA 1.994 64.417 62.300 0.206 0.000 1.022 66 V CB -1.538 30.387 31.823 0.171 0.000 0.641 66 V HN 0.365 nan 8.190 nan 0.000 0.445 67 A N -0.394 122.500 122.820 0.124 0.000 1.972 67 A HA -0.231 4.106 4.320 0.028 0.000 0.219 67 A C 1.802 179.439 177.584 0.088 0.000 1.169 67 A CA 1.957 54.047 52.037 0.088 0.000 0.635 67 A CB -0.526 18.517 19.000 0.070 0.000 0.810 67 A HN 0.557 nan 8.150 nan 0.000 0.446 68 D N -1.214 119.258 120.400 0.120 0.000 2.349 68 D HA 0.271 4.928 4.640 0.028 0.000 0.224 68 D C 1.310 177.656 176.300 0.076 0.000 1.029 68 D CA 1.050 55.112 54.000 0.104 0.000 0.879 68 D CB -0.070 40.816 40.800 0.144 0.000 0.906 68 D HN 0.585 nan 8.370 nan 0.000 0.528 69 G N 0.303 109.146 108.800 0.072 0.000 2.136 69 G HA2 -0.288 3.689 3.960 0.028 0.000 0.242 69 G HA3 -0.288 3.689 3.960 0.028 0.000 0.242 69 G C 0.450 175.362 174.900 0.020 0.000 0.989 69 G CA 0.141 45.266 45.100 0.042 0.000 0.682 69 G HN 0.288 nan 8.290 nan 0.000 0.522 70 V N 0.557 120.485 119.914 0.023 0.000 2.694 70 V HA 0.193 4.330 4.120 0.028 0.000 0.306 70 V C 1.451 177.494 176.094 -0.085 0.000 1.054 70 V CA 0.887 63.154 62.300 -0.056 0.000 1.161 70 V CB 1.351 33.094 31.823 -0.133 0.000 0.916 70 V HN 0.312 nan 8.190 nan 0.000 0.490 71 K N 3.110 123.432 120.400 -0.131 0.000 2.399 71 K HA 0.309 4.646 4.320 0.028 0.000 0.196 71 K C -0.307 175.865 176.600 -0.713 0.000 1.117 71 K CA 0.640 56.720 56.287 -0.345 0.000 0.965 71 K CB 0.587 32.914 32.500 -0.289 0.000 0.983 71 K HN 0.529 nan 8.250 nan 0.000 0.531 72 F N 0.071 119.924 119.950 -0.161 0.000 2.578 72 F HA 0.375 4.918 4.527 0.025 0.000 0.311 72 F C -0.378 175.234 175.800 -0.313 0.000 1.094 72 F CA -1.177 56.704 58.000 -0.198 0.000 0.923 72 F CB 1.994 40.895 39.000 -0.165 0.000 1.230 72 F HN -0.473 nan 8.300 nan 0.000 0.450 73 V N 3.433 123.235 119.914 -0.185 0.000 2.487 73 V HA 0.437 4.574 4.120 0.028 0.000 0.298 73 V C -0.690 175.322 176.094 -0.137 0.000 1.028 73 V CA -0.872 61.244 62.300 -0.306 0.000 0.860 73 V CB 1.897 33.396 31.823 -0.540 0.000 0.991 73 V HN 0.522 nan 8.190 nan 0.000 0.427 74 V N 5.063 124.896 119.914 -0.134 0.000 2.368 74 V HA 0.908 5.045 4.120 0.028 0.000 0.266 74 V C 0.730 176.774 176.094 -0.084 0.000 1.045 74 V CA 0.844 63.105 62.300 -0.064 0.000 0.899 74 V CB 0.408 32.201 31.823 -0.050 0.000 1.006 74 V HN 1.235 nan 8.190 nan 0.000 0.470 75 G N 4.030 112.808 108.800 -0.038 0.000 2.369 75 G HA2 0.079 4.056 3.960 0.028 0.000 0.295 75 G HA3 0.079 4.056 3.960 0.028 0.000 0.295 75 G C -0.879 174.071 174.900 0.084 0.000 1.298 75 G CA -0.831 44.233 45.100 -0.060 0.000 0.940 75 G HN 0.581 nan 8.290 nan 0.000 0.536 76 H N -1.450 117.631 119.070 0.019 0.000 2.683 76 H HA 0.514 5.087 4.556 0.028 0.000 0.276 76 H C 1.019 176.333 175.328 -0.023 0.000 1.564 76 H CA 0.170 56.249 56.048 0.052 0.000 1.590 76 H CB 1.026 30.841 29.762 0.089 0.000 1.692 76 H HN 0.302 nan 8.280 nan 0.000 0.871 77 F N 0.541 120.482 119.950 -0.015 0.000 2.188 77 F HA 0.080 4.625 4.527 0.029 0.000 0.289 77 F C 0.655 176.292 175.800 -0.272 0.000 1.082 77 F CA 0.222 58.102 58.000 -0.200 0.000 1.282 77 F CB 0.103 39.016 39.000 -0.146 0.000 1.060 77 F HN 0.293 nan 8.300 nan 0.000 0.493 78 N N 0.943 119.499 118.700 -0.241 0.000 2.514 78 N HA 0.034 4.791 4.740 0.028 0.000 0.277 78 N C 0.888 176.229 175.510 -0.282 0.000 1.126 78 N CA 0.271 53.101 53.050 -0.366 0.000 0.978 78 N CB 1.699 40.125 38.487 -0.101 0.000 1.106 78 N HN 0.126 nan 8.380 nan 0.000 0.461 79 S N 1.810 117.331 115.700 -0.298 0.000 2.368 79 S HA -0.103 4.384 4.470 0.028 0.000 0.225 79 S C 1.933 176.481 174.600 -0.087 0.000 1.030 79 S CA 1.327 59.417 58.200 -0.182 0.000 0.999 79 S CB -0.259 62.890 63.200 -0.085 0.000 0.844 79 S HN 0.823 nan 8.310 nan 0.000 0.459 80 G N 0.573 109.336 108.800 -0.062 0.000 2.509 80 G HA2 -0.080 3.897 3.960 0.028 0.000 0.218 80 G HA3 -0.080 3.897 3.960 0.028 0.000 0.218 80 G C 1.264 176.130 174.900 -0.056 0.000 1.124 80 G CA 0.737 45.816 45.100 -0.036 0.000 0.776 80 G HN 0.438 nan 8.290 nan 0.000 0.547 81 V N 0.394 120.257 119.914 -0.085 0.000 2.492 81 V HA -0.058 4.079 4.120 0.028 0.000 0.241 81 V C 2.939 178.916 176.094 -0.195 0.000 1.041 81 V CA 1.787 64.000 62.300 -0.145 0.000 1.057 81 V CB -0.113 31.626 31.823 -0.139 0.000 0.711 81 V HN 0.317 nan 8.190 nan 0.000 0.468 82 S N 0.270 115.892 115.700 -0.130 0.000 2.382 82 S HA -0.101 4.386 4.470 0.028 0.000 0.228 82 S C 1.885 176.587 174.600 0.170 0.000 1.027 82 S CA 1.510 59.699 58.200 -0.019 0.000 0.991 82 S CB -0.293 62.771 63.200 -0.227 0.000 0.823 82 S HN 0.452 nan 8.310 nan 0.000 0.469 83 I N 2.193 122.841 120.570 0.131 0.000 2.113 83 I HA -0.145 4.042 4.170 0.028 0.000 0.238 83 I C -0.613 175.522 176.117 0.031 0.000 1.070 83 I CA 1.231 62.625 61.300 0.157 0.000 1.332 83 I CB -1.304 36.753 38.000 0.096 0.000 1.044 83 I HN 0.229 nan 8.210 nan 0.000 0.402 84 P HA -0.125 nan 4.420 nan 0.000 0.217 84 P C 1.375 178.582 177.300 -0.156 0.000 1.151 84 P CA 1.834 64.883 63.100 -0.085 0.000 0.828 84 P CB -0.015 31.632 31.700 -0.088 0.000 0.788 85 A N 1.271 123.967 122.820 -0.208 0.000 1.933 85 A HA -0.171 4.166 4.320 0.028 0.000 0.218 85 A C 2.476 179.749 177.584 -0.518 0.000 1.175 85 A CA 2.386 54.176 52.037 -0.411 0.000 0.628 85 A CB -1.622 17.122 19.000 -0.427 0.000 0.814 85 A HN 0.388 nan 8.150 nan 0.000 0.444 86 S N 0.053 115.685 115.700 -0.114 0.000 2.419 86 S HA -0.210 4.277 4.470 0.028 0.000 0.233 86 S C 1.557 176.092 174.600 -0.109 0.000 1.016 86 S CA 1.437 59.648 58.200 0.019 0.000 0.974 86 S CB -0.469 62.766 63.200 0.059 0.000 0.786 86 S HN 0.698 nan 8.310 nan 0.000 0.492 87 E N 0.952 121.068 120.200 -0.140 0.000 2.047 87 E HA -0.067 4.300 4.350 0.028 0.000 0.191 87 E C 2.173 178.715 176.600 -0.096 0.000 0.987 87 E CA 1.298 57.635 56.400 -0.105 0.000 0.799 87 E CB -0.410 29.237 29.700 -0.089 0.000 0.752 87 E HN 0.407 nan 8.360 nan 0.000 0.449 88 V N 0.903 120.704 119.914 -0.188 0.000 2.287 88 V HA -0.298 3.839 4.120 0.028 0.000 0.248 88 V C 1.975 178.055 176.094 -0.025 0.000 1.053 88 V CA 1.902 64.111 62.300 -0.152 0.000 1.027 88 V CB -0.779 30.884 31.823 -0.267 0.000 0.646 88 V HN 0.341 nan 8.190 nan 0.000 0.447 89 Y N 0.398 120.727 120.300 0.048 0.000 2.181 89 Y HA -0.199 4.368 4.550 0.027 0.000 0.288 89 Y C 2.611 178.526 175.900 0.025 0.000 1.146 89 Y CA 0.830 58.955 58.100 0.041 0.000 1.164 89 Y CB -0.557 37.916 38.460 0.021 0.000 0.982 89 Y HN 0.237 nan 8.280 nan 0.000 0.515 90 A N 0.481 123.353 122.820 0.086 0.000 1.972 90 A HA -0.205 4.132 4.320 0.028 0.000 0.219 90 A C 1.848 179.637 177.584 0.342 0.000 1.169 90 A CA 1.770 53.850 52.037 0.072 0.000 0.635 90 A CB -0.507 18.438 19.000 -0.092 0.000 0.810 90 A HN 0.527 nan 8.150 nan 0.000 0.446 91 E N -0.899 119.418 120.200 0.194 0.000 2.481 91 E HA -0.022 4.345 4.350 0.028 0.000 0.195 91 E C 0.069 176.765 176.600 0.160 0.000 1.047 91 E CA 0.493 56.990 56.400 0.162 0.000 0.867 91 E CB -0.003 29.747 29.700 0.084 0.000 0.858 91 E HN 0.708 nan 8.360 nan 0.000 0.513 92 N N -0.680 118.140 118.700 0.200 0.000 2.365 92 N HA 0.148 4.905 4.740 0.028 0.000 0.257 92 N C -0.088 175.536 175.510 0.190 0.000 1.287 92 N CA 0.207 53.357 53.050 0.167 0.000 0.882 92 N CB 1.860 40.441 38.487 0.155 0.000 1.250 92 N HN 0.094 nan 8.380 nan 0.000 0.507 93 G N 1.085 110.062 108.800 0.295 0.000 2.221 93 G HA2 -0.275 3.702 3.960 0.028 0.000 0.265 93 G HA3 -0.275 3.702 3.960 0.028 0.000 0.265 93 G C -0.234 174.841 174.900 0.291 0.000 1.041 93 G CA 0.037 45.312 45.100 0.292 0.000 0.807 93 G HN 0.340 nan 8.290 nan 0.000 0.502 94 I N 0.051 120.805 120.570 0.306 0.000 2.406 94 I HA 0.434 4.621 4.170 0.028 0.000 0.290 94 I C 0.502 176.559 176.117 -0.100 0.000 0.999 94 I CA -0.964 60.351 61.300 0.024 0.000 1.124 94 I CB 1.838 39.831 38.000 -0.011 0.000 1.289 94 I HN 0.146 nan 8.210 nan 0.000 0.441 95 L N 6.767 127.875 121.223 -0.190 0.000 2.319 95 L HA 0.355 4.712 4.340 0.028 0.000 0.280 95 L C -0.038 176.784 176.870 -0.081 0.000 1.099 95 L CA -0.011 54.744 54.840 -0.140 0.000 0.828 95 L CB 0.756 42.847 42.059 0.055 0.000 1.150 95 L HN 0.650 nan 8.230 nan 0.000 0.442 96 E N 6.152 126.344 120.200 -0.012 0.000 2.129 96 E HA 0.320 4.687 4.350 0.028 0.000 0.268 96 E C -1.367 175.383 176.600 0.250 0.000 0.900 96 E CA -0.643 55.815 56.400 0.097 0.000 0.755 96 E CB 1.703 31.562 29.700 0.265 0.000 1.117 96 E HN 0.673 nan 8.360 nan 0.000 0.410 97 I N 4.328 125.010 120.570 0.186 0.000 2.382 97 I HA 0.233 4.420 4.170 0.028 0.000 0.285 97 I C -0.526 175.693 176.117 0.170 0.000 1.007 97 I CA -0.273 61.164 61.300 0.228 0.000 1.142 97 I CB 1.595 39.665 38.000 0.117 0.000 1.289 97 I HN 0.426 nan 8.210 nan 0.000 0.453 98 T N 8.351 123.010 114.554 0.175 0.000 2.817 98 T HA 0.446 4.813 4.350 0.028 0.000 0.293 98 T C -1.713 173.020 174.700 0.055 0.000 0.964 98 T CA -1.767 60.339 62.100 0.011 0.000 1.085 98 T CB 1.309 70.010 68.868 -0.278 0.000 0.921 98 T HN 0.505 nan 8.240 nan 0.000 0.502 99 P HA 0.297 nan 4.420 nan 0.000 0.251 99 P C 0.248 177.496 177.300 -0.087 0.000 1.223 99 P CA 0.132 63.307 63.100 0.125 0.000 0.796 99 P CB 0.417 32.235 31.700 0.197 0.000 1.068 100 A N -1.086 121.524 122.820 -0.350 0.000 2.533 100 A HA 0.554 4.891 4.320 0.028 0.000 0.180 100 A C 0.983 178.172 177.584 -0.658 0.000 1.566 100 A CA 0.281 51.812 52.037 -0.843 0.000 1.153 100 A CB -0.300 17.947 19.000 -1.255 0.000 1.462 100 A HN 0.151 nan 8.150 nan 0.000 0.523 101 A N 1.135 123.649 122.820 -0.509 0.000 2.354 101 A HA 0.510 4.847 4.320 0.028 0.000 0.281 101 A C 1.089 178.478 177.584 -0.324 0.000 1.174 101 A CA 0.694 52.420 52.037 -0.520 0.000 0.828 101 A CB -0.201 18.440 19.000 -0.598 0.000 1.099 101 A HN 0.765 nan 8.150 nan 0.000 0.516 102 T N -0.215 114.209 114.554 -0.215 0.000 3.010 102 T HA 0.091 4.458 4.350 0.028 0.000 0.257 102 T C 0.611 175.348 174.700 0.061 0.000 1.020 102 T CA -0.168 61.923 62.100 -0.014 0.000 0.938 102 T CB -0.305 68.603 68.868 0.066 0.000 1.049 102 T HN 0.620 nan 8.240 nan 0.000 0.522 103 N N 2.656 121.386 118.700 0.050 0.000 2.483 103 N HA 0.088 4.845 4.740 0.028 0.000 0.264 103 N C -1.896 173.671 175.510 0.095 0.000 1.197 103 N CA -1.321 51.774 53.050 0.075 0.000 0.927 103 N CB 1.694 40.219 38.487 0.063 0.000 1.065 103 N HN -0.068 nan 8.380 nan 0.000 0.461 104 P HA -0.142 nan 4.420 nan 0.000 0.216 104 P C 1.492 178.840 177.300 0.081 0.000 1.150 104 P CA 0.745 63.891 63.100 0.077 0.000 0.843 104 P CB 0.284 32.010 31.700 0.043 0.000 0.787 105 V N -0.947 119.008 119.914 0.069 0.000 2.453 105 V HA -0.272 3.865 4.120 0.028 0.000 0.252 105 V C 2.119 178.256 176.094 0.073 0.000 1.068 105 V CA 1.738 64.069 62.300 0.051 0.000 1.070 105 V CB -1.360 30.487 31.823 0.039 0.000 0.664 105 V HN 0.049 nan 8.190 nan 0.000 0.461 106 F N 2.228 122.163 119.950 -0.025 0.000 2.120 106 F HA -0.237 4.308 4.527 0.031 0.000 0.300 106 F C 2.280 178.051 175.800 -0.048 0.000 1.095 106 F CA 2.113 60.094 58.000 -0.032 0.000 1.249 106 F CB -0.352 38.637 39.000 -0.019 0.000 0.995 106 F HN 0.328 nan 8.300 nan 0.000 0.480 107 T N -3.512 111.014 114.554 -0.047 0.000 3.134 107 T HA 0.193 4.560 4.350 0.028 0.000 0.260 107 T C 0.768 175.404 174.700 -0.106 0.000 1.027 107 T CA -0.148 61.857 62.100 -0.158 0.000 0.913 107 T CB 0.012 68.856 68.868 -0.039 0.000 1.046 107 T HN 0.143 nan 8.240 nan 0.000 0.553 108 E N 1.277 121.435 120.200 -0.071 0.000 2.585 108 E HA 0.275 4.642 4.350 0.028 0.000 0.206 108 E C 0.818 177.382 176.600 -0.060 0.000 1.007 108 E CA -0.084 56.288 56.400 -0.047 0.000 1.028 108 E CB 0.512 30.204 29.700 -0.014 0.000 1.087 108 E HN 0.517 nan 8.360 nan 0.000 0.455 109 R N -0.780 119.662 120.500 -0.098 0.000 2.508 109 R HA 0.170 4.527 4.340 0.028 0.000 0.300 109 R C 0.978 177.228 176.300 -0.083 0.000 0.970 109 R CA 0.420 56.468 56.100 -0.087 0.000 1.102 109 R CB 0.927 31.164 30.300 -0.106 0.000 1.246 109 R HN 0.170 nan 8.270 nan 0.000 0.539 110 G N 1.630 110.376 108.800 -0.090 0.000 2.153 110 G HA2 -0.285 3.692 3.960 0.028 0.000 0.252 110 G HA3 -0.285 3.692 3.960 0.028 0.000 0.252 110 G C 0.076 174.937 174.900 -0.065 0.000 0.994 110 G CA -0.071 44.992 45.100 -0.063 0.000 0.698 110 G HN 0.166 nan 8.290 nan 0.000 0.521 111 L N 0.528 121.664 121.223 -0.144 0.000 2.380 111 L HA 0.191 4.548 4.340 0.028 0.000 0.273 111 L C 2.144 178.898 176.870 -0.192 0.000 1.138 111 L CA -0.552 54.180 54.840 -0.181 0.000 0.832 111 L CB 0.378 42.243 42.059 -0.323 0.000 1.124 111 L HN 0.479 nan 8.230 nan 0.000 0.454 112 W N 3.274 124.521 121.300 -0.089 0.000 2.465 112 W HA -0.125 4.548 4.660 0.022 0.000 0.268 112 W C 1.096 177.594 176.519 -0.034 0.000 1.242 112 W CA 0.992 58.304 57.345 -0.055 0.000 1.248 112 W CB -0.571 28.887 29.460 -0.004 0.000 1.118 112 W HN 0.795 nan 8.180 nan 0.000 0.587 113 N N 1.630 119.747 118.700 -0.972 0.000 2.205 113 N HA -0.048 4.709 4.740 0.028 0.000 0.201 113 N C 0.023 175.282 175.510 -0.418 0.000 1.128 113 N CA 0.718 53.139 53.050 -1.048 0.000 0.867 113 N CB -0.625 36.725 38.487 -1.894 0.000 0.996 113 N HN 0.002 nan 8.380 nan 0.000 0.503 114 T N -1.057 113.160 114.554 -0.562 0.000 2.744 114 T HA 0.630 4.997 4.350 0.028 0.000 0.291 114 T C -0.605 173.763 174.700 -0.554 0.000 0.957 114 T CA -0.568 61.216 62.100 -0.527 0.000 1.002 114 T CB 0.285 68.566 68.868 -0.978 0.000 0.919 114 T HN 0.013 nan 8.240 nan 0.000 0.468 115 F N 1.026 121.010 119.950 0.057 0.000 2.620 115 F HA 0.726 5.265 4.527 0.022 0.000 0.320 115 F C 0.533 176.518 175.800 0.309 0.000 1.069 115 F CA -1.356 56.709 58.000 0.109 0.000 0.953 115 F CB 2.363 41.287 39.000 -0.127 0.000 1.322 115 F HN 0.478 nan 8.300 nan 0.000 0.479 116 R N -0.907 119.911 120.500 0.529 0.000 2.808 116 R HA 0.505 4.862 4.340 0.028 0.000 0.272 116 R C -0.234 176.353 176.300 0.478 0.000 0.995 116 R CA -0.678 55.670 56.100 0.414 0.000 0.917 116 R CB 1.727 32.210 30.300 0.305 0.000 1.217 116 R HN 0.741 nan 8.270 nan 0.000 0.471 117 T N -3.716 111.061 114.554 0.372 0.000 3.040 117 T HA 0.100 4.467 4.350 0.028 0.000 0.250 117 T C 1.095 176.028 174.700 0.388 0.000 1.058 117 T CA -0.257 62.064 62.100 0.368 0.000 0.988 117 T CB -0.443 68.636 68.868 0.351 0.000 0.993 117 T HN 0.681 nan 8.240 nan 0.000 0.519 118 C N 0.746 120.226 119.300 0.300 0.000 2.328 118 C HA 0.963 5.440 4.460 0.028 0.000 0.378 118 C C 1.491 176.564 174.990 0.138 0.000 1.249 118 C CA -0.811 58.316 59.018 0.182 0.000 2.204 118 C CB 0.502 28.293 27.740 0.085 0.000 2.218 118 C HN 0.430 nan 8.230 nan 0.000 0.564 119 G N 0.308 109.157 108.800 0.081 0.000 2.516 119 G HA2 0.641 4.618 3.960 0.028 0.000 0.276 119 G HA3 0.641 4.618 3.960 0.028 0.000 0.276 119 G C -0.502 174.573 174.900 0.292 0.000 1.390 119 G CA -0.839 44.375 45.100 0.190 0.000 1.050 119 G HN 1.127 nan 8.290 nan 0.000 0.519 120 R N -1.645 119.050 120.500 0.324 0.000 2.836 120 R HA 0.436 4.793 4.340 0.028 0.000 0.269 120 R C -0.834 175.539 176.300 0.121 0.000 1.010 120 R CA -0.865 55.350 56.100 0.192 0.000 0.930 120 R CB 1.491 31.880 30.300 0.148 0.000 1.218 120 R HN 0.266 nan 8.270 nan 0.000 0.473 121 D N 0.671 121.102 120.400 0.051 0.000 2.317 121 D HA -0.111 4.546 4.640 0.028 0.000 0.211 121 D C 0.779 177.056 176.300 -0.039 0.000 0.966 121 D CA 1.133 55.114 54.000 -0.032 0.000 0.876 121 D CB 0.075 40.859 40.800 -0.027 0.000 0.927 121 D HN 0.609 nan 8.370 nan 0.000 0.519 122 D N 0.873 121.275 120.400 0.004 0.000 2.144 122 D HA -0.190 4.467 4.640 0.028 0.000 0.200 122 D C 1.764 178.076 176.300 0.020 0.000 0.978 122 D CA 0.938 54.941 54.000 0.005 0.000 0.833 122 D CB -0.619 40.192 40.800 0.018 0.000 0.961 122 D HN 0.231 nan 8.370 nan 0.000 0.470 123 Q N 0.125 119.962 119.800 0.062 0.000 2.016 123 Q HA -0.169 4.188 4.340 0.028 0.000 0.200 123 Q C 2.403 178.434 176.000 0.051 0.000 0.978 123 Q CA 1.427 57.300 55.803 0.117 0.000 0.833 123 Q CB -0.258 28.631 28.738 0.251 0.000 0.895 123 Q HN 0.400 nan 8.270 nan 0.000 0.427 124 Q N 0.153 119.854 119.800 -0.164 0.000 2.050 124 Q HA -0.147 4.210 4.340 0.028 0.000 0.202 124 Q C 2.095 177.986 176.000 -0.182 0.000 0.980 124 Q CA 1.563 57.067 55.803 -0.498 0.000 0.840 124 Q CB -0.294 27.863 28.738 -0.968 0.000 0.898 124 Q HN 0.463 nan 8.270 nan 0.000 0.424 125 G N -0.442 108.286 108.800 -0.120 0.000 2.422 125 G HA2 -0.201 3.776 3.960 0.028 0.000 0.218 125 G HA3 -0.201 3.776 3.960 0.028 0.000 0.218 125 G C 1.277 176.146 174.900 -0.052 0.000 1.140 125 G CA 0.641 45.690 45.100 -0.087 0.000 0.775 125 G HN 0.528 nan 8.290 nan 0.000 0.545 126 G N 1.276 110.066 108.800 -0.017 0.000 2.446 126 G HA2 -0.199 3.778 3.960 0.028 0.000 0.217 126 G HA3 -0.199 3.778 3.960 0.028 0.000 0.217 126 G C 1.657 176.585 174.900 0.047 0.000 1.168 126 G CA 0.935 46.044 45.100 0.015 0.000 0.771 126 G HN 0.301 nan 8.290 nan 0.000 0.551 127 I N 1.819 122.432 120.570 0.072 0.000 2.179 127 I HA -0.121 4.066 4.170 0.028 0.000 0.242 127 I C 3.267 179.473 176.117 0.149 0.000 1.088 127 I CA 1.266 62.642 61.300 0.128 0.000 1.357 127 I CB -1.334 36.766 38.000 0.168 0.000 1.051 127 I HN 0.270 nan 8.210 nan 0.000 0.409 128 A N 0.894 123.768 122.820 0.091 0.000 1.877 128 A HA -0.090 4.247 4.320 0.028 0.000 0.216 128 A C 2.508 180.146 177.584 0.090 0.000 1.186 128 A CA 1.870 53.970 52.037 0.104 0.000 0.620 128 A CB -1.362 17.669 19.000 0.051 0.000 0.822 128 A HN 0.424 nan 8.150 nan 0.000 0.443 129 G N -0.484 108.311 108.800 -0.008 0.000 2.418 129 G HA2 -0.266 3.711 3.960 0.028 0.000 0.217 129 G HA3 -0.266 3.711 3.960 0.028 0.000 0.217 129 G C 1.657 176.595 174.900 0.063 0.000 1.158 129 G CA 1.245 46.335 45.100 -0.016 0.000 0.771 129 G HN 0.584 nan 8.290 nan 0.000 0.545 130 K N -0.845 119.605 120.400 0.084 0.000 2.097 130 K HA -0.106 4.231 4.320 0.028 0.000 0.205 130 K C 2.140 178.812 176.600 0.120 0.000 1.050 130 K CA 0.863 57.197 56.287 0.079 0.000 0.938 130 K CB -0.337 32.205 32.500 0.071 0.000 0.718 130 K HN 0.327 nan 8.250 nan 0.000 0.442 131 Y N 1.671 122.028 120.300 0.096 0.000 2.128 131 Y HA -0.232 4.335 4.550 0.028 0.000 0.284 131 Y C 1.739 177.746 175.900 0.179 0.000 1.154 131 Y CA 1.647 59.855 58.100 0.180 0.000 1.149 131 Y CB -0.173 38.408 38.460 0.201 0.000 0.976 131 Y HN 0.010 nan 8.280 nan 0.000 0.505 132 L N -0.663 120.803 121.223 0.405 0.000 2.042 132 L HA -0.279 4.078 4.340 0.028 0.000 0.210 132 L C 2.735 179.719 176.870 0.190 0.000 1.076 132 L CA 1.329 56.406 54.840 0.396 0.000 0.749 132 L CB -1.043 41.194 42.059 0.296 0.000 0.893 132 L HN 0.334 nan 8.230 nan 0.000 0.432 133 A N -0.405 122.464 122.820 0.082 0.000 1.930 133 A HA -0.190 4.147 4.320 0.028 0.000 0.217 133 A C 1.899 179.425 177.584 -0.096 0.000 1.175 133 A CA 1.751 53.794 52.037 0.009 0.000 0.627 133 A CB -0.395 18.604 19.000 -0.002 0.000 0.815 133 A HN 0.337 nan 8.150 nan 0.000 0.443 134 D N -1.129 119.149 120.400 -0.202 0.000 2.149 134 D HA -0.074 4.583 4.640 0.028 0.000 0.201 134 D C 1.505 177.405 176.300 -0.668 0.000 0.972 134 D CA 1.222 54.956 54.000 -0.444 0.000 0.835 134 D CB -0.226 40.224 40.800 -0.584 0.000 0.966 134 D HN 0.628 nan 8.370 nan 0.000 0.476 135 H N -2.074 116.685 119.070 -0.520 0.000 2.885 135 H HA 0.168 4.741 4.556 0.028 0.000 0.260 135 H C 0.176 175.039 175.328 -0.775 0.000 0.985 135 H CA 0.229 55.809 56.048 -0.779 0.000 1.210 135 H CB 0.757 29.746 29.762 -1.288 0.000 1.466 135 H HN 0.075 nan 8.280 nan 0.000 0.493 136 F N 0.952 120.951 119.950 0.082 0.000 2.749 136 F HA 0.296 4.840 4.527 0.028 0.000 0.380 136 F C 1.557 177.386 175.800 0.048 0.000 1.365 136 F CA -0.793 57.258 58.000 0.085 0.000 1.186 136 F CB 0.370 39.449 39.000 0.131 0.000 1.080 136 F HN -0.160 nan 8.300 nan 0.000 0.513 137 K N 0.615 121.079 120.400 0.107 0.000 2.089 137 K HA -0.202 4.135 4.320 0.028 0.000 0.210 137 K C 0.618 177.266 176.600 0.081 0.000 1.048 137 K CA 2.164 58.487 56.287 0.060 0.000 0.926 137 K CB 0.097 32.598 32.500 0.003 0.000 0.714 137 K HN 0.218 nan 8.250 nan 0.000 0.448 138 D N -0.284 120.172 120.400 0.094 0.000 2.363 138 D HA 0.110 4.767 4.640 0.028 0.000 0.214 138 D C -0.243 176.110 176.300 0.087 0.000 1.093 138 D CA 0.096 54.141 54.000 0.076 0.000 0.837 138 D CB 0.552 41.387 40.800 0.059 0.000 0.948 138 D HN 0.257 nan 8.370 nan 0.000 0.507 139 A N 0.975 123.870 122.820 0.124 0.000 2.407 139 A HA 0.176 4.513 4.320 0.028 0.000 0.248 139 A C 0.408 178.032 177.584 0.068 0.000 1.082 139 A CA -0.127 51.969 52.037 0.097 0.000 0.785 139 A CB 0.446 19.512 19.000 0.109 0.000 1.020 139 A HN -0.082 nan 8.150 nan 0.000 0.489 140 K N 1.437 121.863 120.400 0.043 0.000 2.310 140 K HA 0.406 4.743 4.320 0.028 0.000 0.290 140 K C -1.027 175.593 176.600 0.033 0.000 1.077 140 K CA -0.145 56.164 56.287 0.038 0.000 0.922 140 K CB 0.992 33.509 32.500 0.028 0.000 1.057 140 K HN 0.393 nan 8.250 nan 0.000 0.479 141 V N 2.544 122.488 119.914 0.051 0.000 2.435 141 V HA 0.450 4.587 4.120 0.028 0.000 0.290 141 V C -0.133 176.005 176.094 0.072 0.000 1.030 141 V CA -0.921 61.415 62.300 0.061 0.000 0.881 141 V CB 1.529 33.404 31.823 0.086 0.000 0.983 141 V HN 0.834 nan 8.190 nan 0.000 0.445 142 A N 6.181 129.044 122.820 0.072 0.000 2.271 142 A HA 0.787 5.124 4.320 0.028 0.000 0.317 142 A C -0.513 177.143 177.584 0.119 0.000 1.245 142 A CA -0.471 51.614 52.037 0.080 0.000 0.857 142 A CB 0.321 19.349 19.000 0.046 0.000 1.175 142 A HN 0.787 nan 8.150 nan 0.000 0.512 143 I N 4.435 125.086 120.570 0.134 0.000 2.297 143 I HA 0.272 4.459 4.170 0.028 0.000 0.291 143 I C -0.686 175.434 176.117 0.005 0.000 1.033 143 I CA -0.259 61.134 61.300 0.155 0.000 1.253 143 I CB 0.731 38.861 38.000 0.216 0.000 1.396 143 I HN 0.409 nan 8.210 nan 0.000 0.476 144 I N 6.456 127.052 120.570 0.043 0.000 2.509 144 I HA 0.441 4.628 4.170 0.028 0.000 0.293 144 I C -0.314 175.745 176.117 -0.097 0.000 1.020 144 I CA -0.546 60.742 61.300 -0.019 0.000 1.088 144 I CB 1.498 39.598 38.000 0.166 0.000 1.267 144 I HN 0.649 nan 8.210 nan 0.000 0.430 145 H N 1.706 120.615 119.070 -0.268 0.000 2.949 145 H HA 0.549 5.122 4.556 0.029 0.000 0.356 145 H C -0.648 174.452 175.328 -0.380 0.000 1.212 145 H CA -0.865 54.861 56.048 -0.537 0.000 1.136 145 H CB 1.178 30.679 29.762 -0.435 0.000 1.869 145 H HN 0.456 nan 8.280 nan 0.000 0.556 146 D N -0.158 120.049 120.400 -0.322 0.000 2.388 146 D HA 0.075 4.732 4.640 0.028 0.000 0.221 146 D C -0.063 176.287 176.300 0.082 0.000 1.133 146 D CA -0.430 53.540 54.000 -0.051 0.000 0.831 146 D CB -0.161 40.637 40.800 -0.004 0.000 0.962 146 D HN 0.740 nan 8.370 nan 0.000 0.502 147 K N -0.998 119.568 120.400 0.277 0.000 3.472 147 K HA -0.186 4.151 4.320 0.028 0.000 0.315 147 K C 0.254 176.904 176.600 0.083 0.000 1.320 147 K CA 1.392 57.818 56.287 0.231 0.000 0.962 147 K CB -2.416 30.171 32.500 0.145 0.000 1.251 147 K HN 0.590 nan 8.250 nan 0.000 0.443 148 T N -2.752 111.825 114.554 0.038 0.000 2.881 148 T HA 0.352 4.719 4.350 0.028 0.000 0.278 148 T C -1.820 172.865 174.700 -0.025 0.000 0.982 148 T CA -1.804 60.306 62.100 0.016 0.000 0.989 148 T CB 1.595 70.489 68.868 0.042 0.000 1.058 148 T HN -0.318 nan 8.240 nan 0.000 0.529 149 P HA -0.103 nan 4.420 nan 0.000 0.215 149 P C 1.132 178.416 177.300 -0.026 0.000 1.153 149 P CA 0.929 64.016 63.100 -0.022 0.000 0.853 149 P CB -0.191 31.508 31.700 -0.002 0.000 0.788 150 Y N 0.549 120.775 120.300 -0.124 0.000 2.114 150 Y HA -0.096 4.471 4.550 0.028 0.000 0.284 150 Y C 2.426 178.223 175.900 -0.171 0.000 1.143 150 Y CA 2.160 60.165 58.100 -0.158 0.000 1.135 150 Y CB -1.194 37.141 38.460 -0.209 0.000 0.980 150 Y HN -0.143 nan 8.280 nan 0.000 0.499 151 G N -0.472 108.071 108.800 -0.428 0.000 2.404 151 G HA2 -0.282 3.695 3.960 0.028 0.000 0.215 151 G HA3 -0.282 3.695 3.960 0.028 0.000 0.215 151 G C 1.588 176.195 174.900 -0.488 0.000 1.174 151 G CA 0.778 45.498 45.100 -0.634 0.000 0.780 151 G HN 0.515 nan 8.290 nan 0.000 0.537 152 Q N 0.105 119.694 119.800 -0.353 0.000 2.167 152 Q HA 0.027 4.384 4.340 0.028 0.000 0.202 152 Q C 2.606 178.412 176.000 -0.323 0.000 0.970 152 Q CA 1.381 56.892 55.803 -0.487 0.000 0.855 152 Q CB -0.468 27.936 28.738 -0.557 0.000 0.911 152 Q HN 0.388 nan 8.270 nan 0.000 0.438 153 G N 1.139 109.781 108.800 -0.264 0.000 2.418 153 G HA2 -0.270 3.707 3.960 0.028 0.000 0.217 153 G HA3 -0.270 3.707 3.960 0.028 0.000 0.217 153 G C 1.299 176.078 174.900 -0.201 0.000 1.158 153 G CA 0.909 45.895 45.100 -0.189 0.000 0.771 153 G HN 0.394 nan 8.290 nan 0.000 0.545 154 L N 1.274 122.301 121.223 -0.327 0.000 2.072 154 L HA 0.278 4.635 4.340 0.028 0.000 0.205 154 L C 3.040 179.840 176.870 -0.115 0.000 1.079 154 L CA 2.032 56.714 54.840 -0.264 0.000 0.752 154 L CB -0.778 41.000 42.059 -0.468 0.000 0.906 154 L HN 0.219 nan 8.230 nan 0.000 0.436 155 A N -0.611 122.139 122.820 -0.117 0.000 1.908 155 A HA -0.244 4.093 4.320 0.028 0.000 0.218 155 A C 1.991 179.588 177.584 0.022 0.000 1.181 155 A CA 2.071 54.128 52.037 0.032 0.000 0.627 155 A CB -0.861 18.128 19.000 -0.019 0.000 0.818 155 A HN 0.552 nan 8.150 nan 0.000 0.445 156 D N -0.447 119.939 120.400 -0.024 0.000 2.117 156 D HA -0.090 4.567 4.640 0.028 0.000 0.198 156 D C 1.963 178.234 176.300 -0.048 0.000 0.982 156 D CA 1.065 55.059 54.000 -0.010 0.000 0.828 156 D CB -0.258 40.514 40.800 -0.046 0.000 0.967 156 D HN 0.413 nan 8.370 nan 0.000 0.464 157 E N 0.263 120.421 120.200 -0.070 0.000 2.077 157 E HA -0.093 4.274 4.350 0.028 0.000 0.193 157 E C 2.130 178.675 176.600 -0.092 0.000 0.989 157 E CA 0.905 57.263 56.400 -0.070 0.000 0.800 157 E CB -0.528 29.130 29.700 -0.070 0.000 0.746 157 E HN 0.247 nan 8.360 nan 0.000 0.452 158 T N 1.509 115.977 114.554 -0.143 0.000 2.777 158 T HA -0.149 4.218 4.350 0.028 0.000 0.266 158 T C 1.898 176.482 174.700 -0.194 0.000 1.040 158 T CA 1.599 63.545 62.100 -0.257 0.000 1.141 158 T CB -0.058 68.427 68.868 -0.638 0.000 0.868 158 T HN 0.180 nan 8.240 nan 0.000 0.444 159 K N 1.434 121.763 120.400 -0.119 0.000 2.032 159 K HA -0.189 4.148 4.320 0.028 0.000 0.209 159 K C 2.358 178.928 176.600 -0.050 0.000 1.048 159 K CA 1.641 57.899 56.287 -0.049 0.000 0.927 159 K CB -0.166 32.349 32.500 0.024 0.000 0.712 159 K HN 0.231 nan 8.250 nan 0.000 0.441 160 K N 0.107 120.475 120.400 -0.053 0.000 2.032 160 K HA -0.177 4.160 4.320 0.028 0.000 0.209 160 K C 1.985 178.562 176.600 -0.038 0.000 1.048 160 K CA 1.550 57.810 56.287 -0.045 0.000 0.927 160 K CB -0.279 32.195 32.500 -0.043 0.000 0.712 160 K HN 0.262 nan 8.250 nan 0.000 0.441 161 A N 0.911 123.705 122.820 -0.044 0.000 1.898 161 A HA -0.008 4.329 4.320 0.028 0.000 0.216 161 A C 2.344 179.914 177.584 -0.023 0.000 1.181 161 A CA 1.642 53.661 52.037 -0.030 0.000 0.620 161 A CB -0.754 18.229 19.000 -0.029 0.000 0.819 161 A HN 0.516 nan 8.150 nan 0.000 0.442 162 A N 0.546 123.343 122.820 -0.038 0.000 1.877 162 A HA -0.214 4.123 4.320 0.028 0.000 0.216 162 A C 1.925 179.506 177.584 -0.007 0.000 1.186 162 A CA 1.909 53.936 52.037 -0.017 0.000 0.620 162 A CB -0.691 18.290 19.000 -0.031 0.000 0.822 162 A HN 0.529 nan 8.150 nan 0.000 0.443 163 N N 0.555 119.247 118.700 -0.014 0.000 2.104 163 N HA -0.127 4.630 4.740 0.028 0.000 0.190 163 N C 1.857 177.361 175.510 -0.009 0.000 1.024 163 N CA 1.711 54.755 53.050 -0.010 0.000 0.853 163 N CB -0.681 37.795 38.487 -0.019 0.000 1.008 163 N HN 0.475 nan 8.380 nan 0.000 0.424 164 A N 0.667 123.480 122.820 -0.012 0.000 1.933 164 A HA 0.042 4.379 4.320 0.028 0.000 0.218 164 A C 2.110 179.691 177.584 -0.006 0.000 1.175 164 A CA 1.831 53.862 52.037 -0.010 0.000 0.628 164 A CB -0.680 18.314 19.000 -0.010 0.000 0.814 164 A HN 0.320 nan 8.150 nan 0.000 0.444 165 A N -2.057 120.760 122.820 -0.004 0.000 2.238 165 A HA 0.418 4.755 4.320 0.028 0.000 0.208 165 A C 1.670 179.252 177.584 -0.002 0.000 1.177 165 A CA 1.199 53.234 52.037 -0.003 0.000 0.804 165 A CB -0.819 18.182 19.000 0.000 0.000 0.823 165 A HN 1.887 nan 8.150 nan 0.000 0.482 166 G N -2.032 106.769 108.800 0.001 0.000 2.144 166 G HA2 -0.153 3.824 3.960 0.028 0.000 0.218 166 G HA3 -0.153 3.824 3.960 0.028 0.000 0.218 166 G C 0.002 174.911 174.900 0.015 0.000 0.988 166 G CA 0.000 45.103 45.100 0.005 0.000 0.659 166 G HN 0.742 nan 8.290 nan 0.000 0.522 167 V N 1.919 121.845 119.914 0.021 0.000 2.350 167 V HA 0.606 4.743 4.120 0.028 0.000 0.276 167 V C 0.337 176.448 176.094 0.029 0.000 1.028 167 V CA 0.079 62.400 62.300 0.035 0.000 0.860 167 V CB 1.532 33.388 31.823 0.055 0.000 0.990 167 V HN 0.284 nan 8.190 nan 0.000 0.453 168 T N 5.351 119.924 114.554 0.031 0.000 2.788 168 T HA 0.280 4.647 4.350 0.028 0.000 0.296 168 T C 0.004 174.729 174.700 0.042 0.000 1.009 168 T CA -0.553 61.564 62.100 0.028 0.000 0.949 168 T CB 0.716 69.596 68.868 0.020 0.000 0.946 168 T HN 0.835 nan 8.240 nan 0.000 0.453 169 E N 3.086 123.318 120.200 0.053 0.000 2.418 169 E HA 0.013 4.380 4.350 0.028 0.000 0.261 169 E C 1.094 177.735 176.600 0.069 0.000 1.070 169 E CA -0.372 56.072 56.400 0.074 0.000 0.931 169 E CB 0.873 30.639 29.700 0.110 0.000 0.954 169 E HN 0.418 nan 8.360 nan 0.000 0.439 170 V N -0.275 119.680 119.914 0.067 0.000 3.354 170 V HA 0.275 4.412 4.120 0.028 0.000 0.258 170 V C 0.979 177.115 176.094 0.071 0.000 1.159 170 V CA 0.337 62.672 62.300 0.058 0.000 1.125 170 V CB -0.506 31.344 31.823 0.045 0.000 0.774 170 V HN 0.573 nan 8.190 nan 0.000 0.464 171 M N -0.043 119.614 119.600 0.095 0.000 2.470 171 M HA 0.526 5.023 4.480 0.028 0.000 0.285 171 M C -1.894 174.517 176.300 0.184 0.000 1.213 171 M CA -0.498 54.870 55.300 0.114 0.000 0.901 171 M CB 3.367 36.012 32.600 0.075 0.000 1.718 171 M HN 0.175 nan 8.290 nan 0.000 0.469 172 Y N 1.769 122.103 120.300 0.056 0.000 2.332 172 Y HA 0.507 5.074 4.550 0.028 0.000 0.325 172 Y C -1.479 174.466 175.900 0.074 0.000 1.054 172 Y CA -0.356 57.793 58.100 0.082 0.000 1.119 172 Y CB 1.226 39.733 38.460 0.078 0.000 1.168 172 Y HN 0.571 nan 8.280 nan 0.000 0.439 173 E N 3.712 123.762 120.200 -0.250 0.000 2.356 173 E HA 0.494 4.861 4.350 0.028 0.000 0.275 173 E C -1.055 175.224 176.600 -0.535 0.000 0.904 173 E CA -0.924 55.353 56.400 -0.205 0.000 0.757 173 E CB 2.260 31.911 29.700 -0.081 0.000 1.232 173 E HN 0.843 nan 8.360 nan 0.000 0.442 174 G N 0.294 108.794 108.800 -0.501 0.000 2.400 174 G HA2 0.606 4.583 3.960 0.028 0.000 0.333 174 G HA3 0.606 4.583 3.960 0.028 0.000 0.333 174 G C -0.246 174.512 174.900 -0.236 0.000 1.143 174 G CA -0.543 44.101 45.100 -0.761 0.000 0.914 174 G HN 0.253 nan 8.290 nan 0.000 0.480 175 V N -0.704 119.146 119.914 -0.106 0.000 3.046 175 V HA 0.640 4.777 4.120 0.028 0.000 0.316 175 V C -0.599 175.564 176.094 0.115 0.000 1.104 175 V CA -1.655 60.703 62.300 0.097 0.000 1.006 175 V CB 2.135 34.158 31.823 0.332 0.000 1.058 175 V HN 0.584 nan 8.190 nan 0.000 0.440 176 N N 0.888 119.657 118.700 0.114 0.000 2.479 176 N HA 0.419 5.176 4.740 0.028 0.000 0.285 176 N C -0.327 175.273 175.510 0.150 0.000 1.075 176 N CA -0.322 52.788 53.050 0.100 0.000 0.967 176 N CB 1.926 40.441 38.487 0.047 0.000 1.137 176 N HN 0.649 nan 8.380 nan 0.000 0.472 177 V N 1.456 121.459 119.914 0.148 0.000 2.617 177 V HA 0.133 4.270 4.120 0.028 0.000 0.304 177 V C 1.538 177.698 176.094 0.110 0.000 1.040 177 V CA 1.486 63.883 62.300 0.161 0.000 1.149 177 V CB 0.209 32.117 31.823 0.141 0.000 0.914 177 V HN 1.074 nan 8.190 nan 0.000 0.487 178 G N 3.792 112.658 108.800 0.111 0.000 2.213 178 G HA2 -0.186 3.791 3.960 0.028 0.000 0.236 178 G HA3 -0.186 3.791 3.960 0.028 0.000 0.236 178 G C -0.049 174.856 174.900 0.008 0.000 0.991 178 G CA -0.001 45.133 45.100 0.056 0.000 0.629 178 G HN 0.679 nan 8.290 nan 0.000 0.517 179 D N 0.557 120.954 120.400 -0.004 0.000 2.455 179 D HA 0.434 5.091 4.640 0.028 0.000 0.241 179 D C 1.293 177.417 176.300 -0.293 0.000 1.138 179 D CA 0.165 54.047 54.000 -0.198 0.000 0.877 179 D CB 0.928 41.533 40.800 -0.325 0.000 1.187 179 D HN 0.143 nan 8.370 nan 0.000 0.451 180 K N 0.858 121.039 120.400 -0.366 0.000 2.412 180 K HA 0.062 4.399 4.320 0.028 0.000 0.202 180 K C -0.172 176.216 176.600 -0.352 0.000 1.102 180 K CA -0.050 56.087 56.287 -0.249 0.000 1.027 180 K CB 0.823 33.251 32.500 -0.120 0.000 0.931 180 K HN 0.306 nan 8.250 nan 0.000 0.557 181 D N 0.038 120.101 120.400 -0.562 0.000 2.453 181 D HA 0.208 4.865 4.640 0.028 0.000 0.238 181 D C -0.627 175.332 176.300 -0.569 0.000 1.088 181 D CA -0.572 53.192 54.000 -0.393 0.000 0.854 181 D CB 0.287 40.948 40.800 -0.232 0.000 1.076 181 D HN -0.172 nan 8.370 nan 0.000 0.533 182 F N 1.534 121.435 119.950 -0.081 0.000 2.647 182 F HA 0.076 4.620 4.527 0.028 0.000 0.300 182 F C 2.341 178.097 175.800 -0.073 0.000 1.106 182 F CA -0.263 57.685 58.000 -0.087 0.000 1.313 182 F CB 0.166 39.090 39.000 -0.126 0.000 1.007 182 F HN 0.291 nan 8.300 nan 0.000 0.536 183 S N 0.273 115.990 115.700 0.029 0.000 2.368 183 S HA -0.227 4.260 4.470 0.028 0.000 0.225 183 S C 2.365 176.971 174.600 0.010 0.000 1.030 183 S CA 1.039 59.247 58.200 0.013 0.000 0.999 183 S CB -0.649 62.542 63.200 -0.015 0.000 0.844 183 S HN 0.289 nan 8.310 nan 0.000 0.459 184 A N 1.852 124.671 122.820 -0.001 0.000 1.902 184 A HA 0.101 4.438 4.320 0.028 0.000 0.217 184 A C 2.256 179.851 177.584 0.018 0.000 1.181 184 A CA 1.544 53.582 52.037 0.001 0.000 0.623 184 A CB -0.892 18.102 19.000 -0.010 0.000 0.818 184 A HN 0.528 nan 8.150 nan 0.000 0.443 185 L N -0.085 121.163 121.223 0.042 0.000 2.056 185 L HA -0.074 4.283 4.340 0.028 0.000 0.207 185 L C 2.194 179.081 176.870 0.029 0.000 1.078 185 L CA 1.726 56.596 54.840 0.049 0.000 0.749 185 L CB -0.422 41.696 42.059 0.098 0.000 0.901 185 L HN 0.419 nan 8.230 nan 0.000 0.433 186 I N -1.096 119.492 120.570 0.031 0.000 2.226 186 I HA -0.279 3.908 4.170 0.028 0.000 0.245 186 I C 2.365 178.481 176.117 -0.002 0.000 1.100 186 I CA 1.312 62.614 61.300 0.002 0.000 1.374 186 I CB -0.382 37.616 38.000 -0.002 0.000 1.057 186 I HN 0.208 nan 8.210 nan 0.000 0.413 187 S N 0.311 116.013 115.700 0.003 0.000 2.382 187 S HA -0.224 4.263 4.470 0.028 0.000 0.228 187 S C 2.003 176.604 174.600 0.003 0.000 1.027 187 S CA 1.325 59.526 58.200 0.000 0.000 0.991 187 S CB -0.205 62.995 63.200 -0.000 0.000 0.823 187 S HN 0.353 nan 8.310 nan 0.000 0.469 188 K N 0.933 121.337 120.400 0.007 0.000 2.057 188 K HA -0.013 4.324 4.320 0.028 0.000 0.207 188 K C 2.164 178.770 176.600 0.010 0.000 1.049 188 K CA 1.211 57.505 56.287 0.011 0.000 0.931 188 K CB -0.182 32.328 32.500 0.016 0.000 0.714 188 K HN 0.306 nan 8.250 nan 0.000 0.440 189 M N 0.510 120.114 119.600 0.006 0.000 2.117 189 M HA -0.182 4.315 4.480 0.028 0.000 0.262 189 M C 2.019 178.318 176.300 -0.001 0.000 1.065 189 M CA 1.690 56.992 55.300 0.002 0.000 1.114 189 M CB -0.200 32.395 32.600 -0.008 0.000 1.361 189 M HN 0.080 nan 8.290 nan 0.000 0.408 190 K N 0.394 120.791 120.400 -0.005 0.000 2.032 190 K HA -0.173 4.164 4.320 0.028 0.000 0.209 190 K C 1.792 178.392 176.600 0.000 0.000 1.048 190 K CA 1.484 57.768 56.287 -0.005 0.000 0.927 190 K CB -0.196 32.299 32.500 -0.008 0.000 0.712 190 K HN 0.411 nan 8.250 nan 0.000 0.441 191 E N 0.179 120.381 120.200 0.003 0.000 2.153 191 E HA -0.152 4.215 4.350 0.028 0.000 0.194 191 E C 1.630 178.235 176.600 0.009 0.000 0.988 191 E CA 0.961 57.365 56.400 0.006 0.000 0.811 191 E CB -0.010 29.695 29.700 0.007 0.000 0.746 191 E HN 0.325 nan 8.360 nan 0.000 0.466 192 A N 0.169 122.996 122.820 0.011 0.000 2.251 192 A HA 0.264 4.601 4.320 0.028 0.000 0.209 192 A C 1.619 179.211 177.584 0.014 0.000 1.187 192 A CA 0.676 52.722 52.037 0.015 0.000 0.823 192 A CB -0.230 18.782 19.000 0.021 0.000 0.846 192 A HN 0.299 nan 8.150 nan 0.000 0.486 193 G N -0.775 108.030 108.800 0.009 0.000 2.160 193 G HA2 -0.206 3.771 3.960 0.028 0.000 0.251 193 G HA3 -0.206 3.771 3.960 0.028 0.000 0.251 193 G C 0.207 175.110 174.900 0.005 0.000 1.008 193 G CA 0.191 45.295 45.100 0.007 0.000 0.724 193 G HN 0.759 nan 8.290 nan 0.000 0.514 194 V N 1.023 120.938 119.914 0.002 0.000 2.599 194 V HA 0.336 4.473 4.120 0.028 0.000 0.300 194 V C 1.567 177.650 176.094 -0.019 0.000 1.034 194 V CA 1.392 63.690 62.300 -0.003 0.000 1.115 194 V CB 1.380 33.201 31.823 -0.003 0.000 0.934 194 V HN 1.018 nan 8.190 nan 0.000 0.485 195 S N 4.062 119.745 115.700 -0.029 0.000 2.578 195 S HA 0.372 4.859 4.470 0.028 0.000 0.228 195 S C 0.085 174.614 174.600 -0.119 0.000 1.022 195 S CA -0.243 57.923 58.200 -0.057 0.000 0.967 195 S CB 0.523 63.700 63.200 -0.038 0.000 0.914 195 S HN 0.395 nan 8.310 nan 0.000 0.515 196 I N 2.464 122.971 120.570 -0.106 0.000 2.499 196 I HA 0.487 4.674 4.170 0.028 0.000 0.288 196 I C -1.127 174.966 176.117 -0.040 0.000 1.048 196 I CA -1.018 60.197 61.300 -0.142 0.000 1.062 196 I CB 1.905 39.788 38.000 -0.196 0.000 1.238 196 I HN 0.193 nan 8.210 nan 0.000 0.426 197 I N 6.566 127.113 120.570 -0.038 0.000 2.307 197 I HA 0.215 4.402 4.170 0.028 0.000 0.289 197 I C -0.701 175.458 176.117 0.070 0.000 1.021 197 I CA -0.758 60.546 61.300 0.007 0.000 1.224 197 I CB 0.984 38.949 38.000 -0.059 0.000 1.376 197 I HN 0.430 nan 8.210 nan 0.000 0.470 198 Y N 7.298 127.624 120.300 0.043 0.000 2.350 198 Y HA 0.212 4.779 4.550 0.028 0.000 0.340 198 Y C -0.677 175.301 175.900 0.130 0.000 1.006 198 Y CA -0.373 57.772 58.100 0.076 0.000 1.166 198 Y CB 0.936 39.432 38.460 0.060 0.000 1.168 198 Y HN 0.583 nan 8.280 nan 0.000 0.502 199 W N 7.806 128.663 121.300 -0.739 0.000 2.361 199 W HA 0.537 5.215 4.660 0.029 0.000 0.314 199 W C -0.998 175.199 176.519 -0.537 0.000 1.041 199 W CA -1.165 55.892 57.345 -0.480 0.000 1.241 199 W CB 1.553 30.800 29.460 -0.354 0.000 1.279 199 W HN 0.875 nan 8.180 nan 0.000 0.436 200 G N 3.663 111.904 108.800 -0.931 0.000 2.696 200 G HA2 0.519 4.496 3.960 0.028 0.000 0.329 200 G HA3 0.519 4.496 3.960 0.028 0.000 0.329 200 G C -0.139 173.941 174.900 -1.367 0.000 0.973 200 G CA 0.211 44.772 45.100 -0.899 0.000 1.257 200 G HN 0.819 nan 8.290 nan 0.000 0.456 201 G N 0.681 108.746 108.800 -1.225 0.000 2.335 201 G HA2 0.394 4.371 3.960 0.028 0.000 0.291 201 G HA3 0.394 4.371 3.960 0.028 0.000 0.291 201 G C -0.966 174.030 174.900 0.161 0.000 1.261 201 G CA -0.908 43.789 45.100 -0.672 0.000 0.871 201 G HN 0.561 nan 8.290 nan 0.000 0.491 202 L N -0.626 120.910 121.223 0.522 0.000 2.421 202 L HA 0.478 4.835 4.340 0.028 0.000 0.267 202 L C 1.871 179.097 176.870 0.593 0.000 1.036 202 L CA -0.580 54.581 54.840 0.535 0.000 0.829 202 L CB 1.495 43.829 42.059 0.458 0.000 1.437 202 L HN 0.996 nan 8.230 nan 0.000 0.488 203 H N -2.498 116.792 119.070 0.366 0.000 2.470 203 H HA -0.029 4.544 4.556 0.028 0.000 0.289 203 H C 1.383 176.753 175.328 0.070 0.000 1.033 203 H CA 1.182 57.351 56.048 0.202 0.000 1.331 203 H CB -0.177 29.721 29.762 0.226 0.000 1.414 203 H HN 0.538 nan 8.280 nan 0.000 0.545 204 T N 0.873 115.201 114.554 -0.377 0.000 2.643 204 T HA -0.139 4.228 4.350 0.028 0.000 0.264 204 T C 1.662 176.242 174.700 -0.200 0.000 1.045 204 T CA 1.786 63.672 62.100 -0.356 0.000 1.155 204 T CB -0.162 68.580 68.868 -0.210 0.000 0.863 204 T HN 0.397 nan 8.240 nan 0.000 0.420 205 E N 1.242 121.376 120.200 -0.110 0.000 2.106 205 E HA 0.088 4.455 4.350 0.028 0.000 0.192 205 E C 2.340 178.454 176.600 -0.810 0.000 0.984 205 E CA 0.947 57.164 56.400 -0.304 0.000 0.806 205 E CB -0.530 29.110 29.700 -0.100 0.000 0.750 205 E HN 0.476 nan 8.360 nan 0.000 0.458 206 A N 0.662 123.008 122.820 -0.790 0.000 1.883 206 A HA -0.119 4.218 4.320 0.028 0.000 0.217 206 A C 2.467 179.680 177.584 -0.619 0.000 1.186 206 A CA 1.894 53.351 52.037 -0.967 0.000 0.624 206 A CB -1.335 17.332 19.000 -0.555 0.000 0.822 206 A HN 0.365 nan 8.150 nan 0.000 0.444 207 G N -0.304 108.247 108.800 -0.415 0.000 2.418 207 G HA2 -0.162 3.815 3.960 0.028 0.000 0.217 207 G HA3 -0.162 3.815 3.960 0.028 0.000 0.217 207 G C 1.554 176.269 174.900 -0.307 0.000 1.158 207 G CA 1.051 45.952 45.100 -0.333 0.000 0.771 207 G HN 0.438 nan 8.290 nan 0.000 0.545 208 L N -0.058 120.986 121.223 -0.299 0.000 2.056 208 L HA 0.022 4.379 4.340 0.028 0.000 0.207 208 L C 2.840 179.538 176.870 -0.286 0.000 1.078 208 L CA 0.597 55.324 54.840 -0.189 0.000 0.749 208 L CB -0.347 41.717 42.059 0.009 0.000 0.901 208 L HN 0.190 nan 8.230 nan 0.000 0.433 209 I N -0.093 120.118 120.570 -0.598 0.000 2.226 209 I HA -0.313 3.874 4.170 0.028 0.000 0.245 209 I C 2.425 178.310 176.117 -0.387 0.000 1.100 209 I CA 1.474 62.400 61.300 -0.624 0.000 1.374 209 I CB -0.159 37.286 38.000 -0.925 0.000 1.057 209 I HN 0.166 nan 8.210 nan 0.000 0.413 210 I N 0.300 120.640 120.570 -0.383 0.000 2.179 210 I HA -0.319 3.868 4.170 0.028 0.000 0.242 210 I C 2.806 178.792 176.117 -0.218 0.000 1.088 210 I CA 1.375 62.498 61.300 -0.294 0.000 1.357 210 I CB -0.433 37.374 38.000 -0.322 0.000 1.051 210 I HN 0.196 nan 8.210 nan 0.000 0.409 211 R N 0.929 121.308 120.500 -0.202 0.000 2.073 211 R HA -0.221 4.136 4.340 0.028 0.000 0.234 211 R C 2.289 178.526 176.300 -0.106 0.000 1.134 211 R CA 1.789 57.805 56.100 -0.141 0.000 0.952 211 R CB -0.170 30.059 30.300 -0.119 0.000 0.850 211 R HN 0.421 nan 8.270 nan 0.000 0.433 212 Q N -0.472 119.269 119.800 -0.098 0.000 2.123 212 Q HA -0.056 4.301 4.340 0.028 0.000 0.199 212 Q C 2.135 178.095 176.000 -0.066 0.000 0.966 212 Q CA 1.267 57.036 55.803 -0.056 0.000 0.845 212 Q CB -0.013 28.723 28.738 -0.003 0.000 0.907 212 Q HN 0.453 nan 8.270 nan 0.000 0.439 213 A N 1.283 124.042 122.820 -0.101 0.000 1.902 213 A HA -0.169 4.168 4.320 0.028 0.000 0.217 213 A C 2.302 179.839 177.584 -0.077 0.000 1.181 213 A CA 1.696 53.678 52.037 -0.092 0.000 0.623 213 A CB -0.812 18.113 19.000 -0.125 0.000 0.818 213 A HN 0.399 nan 8.150 nan 0.000 0.443 214 A N -0.043 122.724 122.820 -0.087 0.000 1.877 214 A HA -0.178 4.159 4.320 0.028 0.000 0.216 214 A C 1.773 179.325 177.584 -0.052 0.000 1.186 214 A CA 1.870 53.864 52.037 -0.072 0.000 0.620 214 A CB -0.612 18.338 19.000 -0.084 0.000 0.822 214 A HN 0.455 nan 8.150 nan 0.000 0.443 215 D N -0.373 119.996 120.400 -0.051 0.000 2.178 215 D HA -0.125 4.532 4.640 0.028 0.000 0.201 215 D C 1.885 178.167 176.300 -0.030 0.000 0.980 215 D CA 1.219 55.197 54.000 -0.037 0.000 0.842 215 D CB -0.314 40.465 40.800 -0.035 0.000 0.948 215 D HN 0.619 nan 8.370 nan 0.000 0.472 216 Q N -0.709 119.071 119.800 -0.032 0.000 2.403 216 Q HA 0.210 4.567 4.340 0.028 0.000 0.203 216 Q C 0.906 176.891 176.000 -0.024 0.000 0.932 216 Q CA 0.403 56.191 55.803 -0.025 0.000 0.945 216 Q CB 0.733 29.457 28.738 -0.023 0.000 1.045 216 Q HN 0.278 nan 8.270 nan 0.000 0.511 217 G N 1.786 110.569 108.800 -0.029 0.000 2.147 217 G HA2 -0.262 3.715 3.960 0.028 0.000 0.244 217 G HA3 -0.262 3.715 3.960 0.028 0.000 0.244 217 G C -0.263 174.621 174.900 -0.027 0.000 1.005 217 G CA 0.045 45.130 45.100 -0.025 0.000 0.713 217 G HN 0.304 nan 8.290 nan 0.000 0.515 218 L N 0.809 122.011 121.223 -0.035 0.000 2.342 218 L HA 0.531 4.888 4.340 0.028 0.000 0.285 218 L C 0.737 177.580 176.870 -0.045 0.000 1.095 218 L CA -0.390 54.427 54.840 -0.038 0.000 0.843 218 L CB 0.088 42.121 42.059 -0.044 0.000 1.201 218 L HN 0.165 nan 8.230 nan 0.000 0.445 219 K N 5.790 126.169 120.400 -0.035 0.000 2.155 219 K HA 0.520 4.857 4.320 0.028 0.000 0.240 219 K C -0.439 176.134 176.600 -0.046 0.000 1.193 219 K CA 0.004 56.270 56.287 -0.036 0.000 1.104 219 K CB 0.099 32.587 32.500 -0.021 0.000 1.558 219 K HN 0.685 nan 8.250 nan 0.000 0.313 220 A N 2.263 125.044 122.820 -0.065 0.000 2.374 220 A HA 0.315 4.652 4.320 0.028 0.000 0.305 220 A C -0.854 176.669 177.584 -0.103 0.000 1.053 220 A CA -0.861 51.126 52.037 -0.083 0.000 0.726 220 A CB 1.031 19.985 19.000 -0.078 0.000 1.229 220 A HN 0.467 nan 8.150 nan 0.000 0.431 221 K N 2.577 122.901 120.400 -0.126 0.000 2.276 221 K HA 0.458 4.795 4.320 0.028 0.000 0.283 221 K C -0.946 175.580 176.600 -0.123 0.000 1.044 221 K CA -0.360 55.854 56.287 -0.122 0.000 0.944 221 K CB 0.650 33.066 32.500 -0.140 0.000 1.012 221 K HN 0.711 nan 8.250 nan 0.000 0.472 222 L N 5.121 126.276 121.223 -0.113 0.000 2.292 222 L HA 0.318 4.675 4.340 0.028 0.000 0.284 222 L C -1.223 175.617 176.870 -0.049 0.000 1.065 222 L CA -0.581 54.194 54.840 -0.108 0.000 0.806 222 L CB 1.276 43.226 42.059 -0.181 0.000 1.175 222 L HN 0.368 nan 8.230 nan 0.000 0.431 223 V N 4.894 124.800 119.914 -0.013 0.000 2.487 223 V HA 0.611 4.748 4.120 0.028 0.000 0.298 223 V C -0.139 175.879 176.094 -0.127 0.000 1.028 223 V CA -0.221 62.111 62.300 0.053 0.000 0.860 223 V CB 1.395 33.357 31.823 0.230 0.000 0.991 223 V HN 0.906 nan 8.190 nan 0.000 0.427 224 S N 2.583 118.237 115.700 -0.077 0.000 3.132 224 S HA 0.928 5.415 4.470 0.028 0.000 0.322 224 S C 0.094 174.685 174.600 -0.015 0.000 1.124 224 S CA 0.248 58.328 58.200 -0.200 0.000 0.906 224 S CB 1.756 64.979 63.200 0.038 0.000 1.349 224 S HN 0.997 nan 8.310 nan 0.000 0.686 225 G N 0.078 108.898 108.800 0.035 0.000 3.257 225 G HA2 0.309 4.286 3.960 0.028 0.000 0.205 225 G HA3 0.309 4.286 3.960 0.028 0.000 0.205 225 G C 0.009 175.028 174.900 0.198 0.000 1.234 225 G CA 0.356 45.532 45.100 0.127 0.000 0.918 225 G HN 0.745 nan 8.290 nan 0.000 0.602 226 D N -0.221 120.335 120.400 0.262 0.000 2.263 226 D HA -0.046 4.611 4.640 0.028 0.000 0.208 226 D C 1.927 178.366 176.300 0.232 0.000 0.971 226 D CA 1.139 55.347 54.000 0.345 0.000 0.867 226 D CB -0.446 40.631 40.800 0.462 0.000 0.929 226 D HN 0.458 nan 8.370 nan 0.000 0.492 227 G N 1.637 110.561 108.800 0.208 0.000 2.679 227 G HA2 -0.029 3.948 3.960 0.028 0.000 0.212 227 G HA3 -0.029 3.948 3.960 0.028 0.000 0.212 227 G C 1.712 176.799 174.900 0.313 0.000 1.137 227 G CA 0.511 45.691 45.100 0.132 0.000 0.787 227 G HN 0.564 nan 8.290 nan 0.000 0.534 228 I N -0.998 119.757 120.570 0.307 0.000 3.976 228 I HA 0.291 4.478 4.170 0.028 0.000 0.337 228 I C 0.711 177.002 176.117 0.290 0.000 1.359 228 I CA -0.396 61.108 61.300 0.340 0.000 1.098 228 I CB 0.799 38.928 38.000 0.215 0.000 1.027 228 I HN -0.098 nan 8.210 nan 0.000 0.394 229 V N 0.018 120.024 119.914 0.153 0.000 1.973 229 V HA 0.411 4.548 4.120 0.028 0.000 0.255 229 V C 0.177 176.176 176.094 -0.159 0.000 1.605 229 V CA 0.036 62.145 62.300 -0.319 0.000 1.542 229 V CB -1.325 29.842 31.823 -1.094 0.000 1.504 229 V HN 0.401 nan 8.190 nan 0.000 0.505 230 S N 2.285 117.948 115.700 -0.061 0.000 2.547 230 S HA 0.472 4.959 4.470 0.028 0.000 0.281 230 S C 0.714 175.385 174.600 0.119 0.000 1.118 230 S CA -0.705 57.337 58.200 -0.265 0.000 0.947 230 S CB 1.796 64.457 63.200 -0.900 0.000 1.053 230 S HN 0.546 nan 8.310 nan 0.000 0.482 231 N N 2.771 121.533 118.700 0.104 0.000 2.443 231 N HA -0.066 4.691 4.740 0.028 0.000 0.184 231 N C 1.268 176.878 175.510 0.167 0.000 1.037 231 N CA 0.857 54.037 53.050 0.217 0.000 0.896 231 N CB -0.099 38.428 38.487 0.065 0.000 0.959 231 N HN 0.744 nan 8.380 nan 0.000 0.442 232 E N 0.348 120.588 120.200 0.066 0.000 2.171 232 E HA -0.197 4.170 4.350 0.028 0.000 0.197 232 E C 1.786 178.467 176.600 0.135 0.000 0.997 232 E CA 0.456 56.918 56.400 0.102 0.000 0.810 232 E CB -0.129 29.660 29.700 0.147 0.000 0.738 232 E HN 0.210 nan 8.360 nan 0.000 0.467 233 L N 0.916 122.229 121.223 0.151 0.000 2.043 233 L HA -0.217 4.140 4.340 0.028 0.000 0.212 233 L C 2.226 179.009 176.870 -0.145 0.000 1.075 233 L CA 2.070 56.882 54.840 -0.047 0.000 0.752 233 L CB -0.453 41.420 42.059 -0.311 0.000 0.891 233 L HN 0.035 nan 8.230 nan 0.000 0.432 234 A N -1.795 121.014 122.820 -0.019 0.000 1.933 234 A HA -0.171 4.166 4.320 0.028 0.000 0.218 234 A C 2.394 179.995 177.584 0.027 0.000 1.175 234 A CA 1.923 53.984 52.037 0.040 0.000 0.628 234 A CB -0.806 18.363 19.000 0.281 0.000 0.814 234 A HN 0.530 nan 8.150 nan 0.000 0.444 235 S N -0.294 115.428 115.700 0.038 0.000 2.371 235 S HA -0.041 4.446 4.470 0.028 0.000 0.224 235 S C 1.804 176.391 174.600 -0.021 0.000 1.029 235 S CA 1.316 59.528 58.200 0.020 0.000 0.978 235 S CB -0.411 62.806 63.200 0.028 0.000 0.833 235 S HN 0.557 nan 8.310 nan 0.000 0.466 236 I N 1.525 122.067 120.570 -0.045 0.000 2.202 236 I HA -0.152 4.035 4.170 0.028 0.000 0.242 236 I C 2.611 178.660 176.117 -0.113 0.000 1.091 236 I CA 1.202 62.453 61.300 -0.082 0.000 1.368 236 I CB -0.394 37.536 38.000 -0.117 0.000 1.058 236 I HN 0.260 nan 8.210 nan 0.000 0.410 237 A N 0.295 123.023 122.820 -0.153 0.000 2.016 237 A HA 0.314 4.651 4.320 0.028 0.000 0.217 237 A C 1.517 179.010 177.584 -0.151 0.000 1.162 237 A CA 1.001 52.922 52.037 -0.193 0.000 0.662 237 A CB -0.785 18.044 19.000 -0.285 0.000 0.812 237 A HN 0.540 nan 8.150 nan 0.000 0.450 238 G N -0.617 108.119 108.800 -0.106 0.000 2.642 238 G HA2 -0.248 3.729 3.960 0.028 0.000 0.231 238 G HA3 -0.248 3.729 3.960 0.028 0.000 0.231 238 G C 0.052 174.884 174.900 -0.113 0.000 1.338 238 G CA 0.179 45.241 45.100 -0.064 0.000 0.883 238 G HN 0.166 nan 8.290 nan 0.000 0.570 239 D N 0.391 120.752 120.400 -0.065 0.000 2.309 239 D HA 0.128 4.785 4.640 0.028 0.000 0.212 239 D C 2.637 178.746 176.300 -0.319 0.000 0.968 239 D CA 1.714 55.637 54.000 -0.129 0.000 0.882 239 D CB -0.578 40.273 40.800 0.085 0.000 0.918 239 D HN 0.933 nan 8.370 nan 0.000 0.503 240 A N 0.481 123.168 122.820 -0.222 0.000 2.131 240 A HA -0.132 4.205 4.320 0.028 0.000 0.220 240 A C 2.288 179.684 177.584 -0.313 0.000 1.158 240 A CA 0.708 52.611 52.037 -0.224 0.000 0.665 240 A CB -0.611 18.288 19.000 -0.170 0.000 0.795 240 A HN 0.209 nan 8.150 nan 0.000 0.460 241 V N 0.372 120.032 119.914 -0.423 0.000 2.594 241 V HA -0.150 3.987 4.120 0.028 0.000 0.253 241 V C 1.130 176.971 176.094 -0.421 0.000 1.069 241 V CA 1.517 63.538 62.300 -0.465 0.000 1.082 241 V CB -0.623 30.901 31.823 -0.497 0.000 0.680 241 V HN 0.746 nan 8.190 nan 0.000 0.469 242 E N -0.410 119.421 120.200 -0.615 0.000 2.558 242 E HA 0.236 4.603 4.350 0.028 0.000 0.255 242 E C 1.143 177.703 176.600 -0.067 0.000 0.968 242 E CA 0.790 56.979 56.400 -0.351 0.000 0.939 242 E CB -0.091 29.436 29.700 -0.289 0.000 0.921 242 E HN 0.553 nan 8.360 nan 0.000 0.477 243 G N 3.235 112.090 108.800 0.092 0.000 2.213 243 G HA2 -0.264 3.713 3.960 0.028 0.000 0.236 243 G HA3 -0.264 3.713 3.960 0.028 0.000 0.236 243 G C 0.423 175.397 174.900 0.123 0.000 0.991 243 G CA 0.139 45.307 45.100 0.114 0.000 0.629 243 G HN 0.650 nan 8.290 nan 0.000 0.517 244 T N 1.828 116.431 114.554 0.082 0.000 2.946 244 T HA 0.447 4.814 4.350 0.028 0.000 0.311 244 T C 0.553 175.418 174.700 0.275 0.000 1.063 244 T CA 0.510 62.645 62.100 0.058 0.000 1.139 244 T CB 0.878 69.621 68.868 -0.209 0.000 0.994 244 T HN 0.406 nan 8.240 nan 0.000 0.547 245 L N 4.197 125.544 121.223 0.207 0.000 2.342 245 L HA 0.653 5.010 4.340 0.028 0.000 0.271 245 L C 0.221 177.226 176.870 0.224 0.000 1.008 245 L CA -1.011 53.972 54.840 0.238 0.000 0.818 245 L CB 1.430 43.579 42.059 0.150 0.000 1.296 245 L HN 0.764 nan 8.230 nan 0.000 0.427 246 N N -0.496 118.362 118.700 0.264 0.000 2.598 246 N HA 0.276 5.033 4.740 0.028 0.000 0.263 246 N C -1.141 174.534 175.510 0.276 0.000 1.254 246 N CA -0.653 52.534 53.050 0.229 0.000 0.863 246 N CB 2.034 40.670 38.487 0.248 0.000 1.586 246 N HN 0.493 nan 8.380 nan 0.000 0.491 247 T N -1.300 113.404 114.554 0.250 0.000 2.904 247 T HA 0.665 5.032 4.350 0.028 0.000 0.290 247 T C -0.427 174.561 174.700 0.481 0.000 1.018 247 T CA -0.254 62.057 62.100 0.353 0.000 1.075 247 T CB 0.624 69.625 68.868 0.223 0.000 0.986 247 T HN 0.504 nan 8.240 nan 0.000 0.523 248 F N -0.627 119.588 119.950 0.441 0.000 2.741 248 F HA 0.580 5.125 4.527 0.030 0.000 0.311 248 F C 0.269 176.271 175.800 0.337 0.000 1.149 248 F CA -0.522 57.649 58.000 0.285 0.000 0.930 248 F CB 0.802 39.650 39.000 -0.255 0.000 1.312 248 F HN 0.983 nan 8.300 nan 0.000 0.450 249 G N 1.748 110.110 108.800 -0.730 0.000 2.570 249 G HA2 0.443 4.420 3.960 0.028 0.000 0.276 249 G HA3 0.443 4.420 3.960 0.028 0.000 0.276 249 G C -2.748 172.142 174.900 -0.016 0.000 1.346 249 G CA -1.303 43.484 45.100 -0.522 0.000 1.034 249 G HN 0.424 nan 8.290 nan 0.000 0.512 250 P HA 0.048 nan 4.420 nan 0.000 0.265 250 P C -0.589 176.908 177.300 0.329 0.000 1.187 250 P CA 0.124 63.331 63.100 0.178 0.000 0.766 250 P CB 0.539 32.277 31.700 0.063 0.000 0.820 251 D N 4.373 125.007 120.400 0.389 0.000 2.393 251 D HA 0.090 4.747 4.640 0.028 0.000 0.232 251 D C -1.424 174.994 176.300 0.197 0.000 1.192 251 D CA -2.250 51.978 54.000 0.381 0.000 0.882 251 D CB 0.497 41.521 40.800 0.374 0.000 1.038 251 D HN 0.178 nan 8.370 nan 0.000 0.499 252 P HA -0.091 nan 4.420 nan 0.000 0.229 252 P C 1.152 178.465 177.300 0.022 0.000 1.160 252 P CA 0.758 63.875 63.100 0.028 0.000 0.777 252 P CB -0.113 31.545 31.700 -0.070 0.000 0.814 253 T N -2.877 111.701 114.554 0.040 0.000 3.051 253 T HA -0.015 4.352 4.350 0.028 0.000 0.269 253 T C 1.659 176.360 174.700 0.002 0.000 1.127 253 T CA 0.674 62.776 62.100 0.004 0.000 1.107 253 T CB -0.999 67.857 68.868 -0.021 0.000 0.898 253 T HN 0.090 nan 8.240 nan 0.000 0.517 254 L N -0.540 120.695 121.223 0.020 0.000 2.585 254 L HA 0.306 4.663 4.340 0.028 0.000 0.226 254 L C 1.144 178.018 176.870 0.007 0.000 1.113 254 L CA -0.341 54.506 54.840 0.012 0.000 0.876 254 L CB -0.110 41.966 42.059 0.029 0.000 1.072 254 L HN 0.042 nan 8.230 nan 0.000 0.468 255 R N 1.155 121.658 120.500 0.005 0.000 2.421 255 R HA 0.047 4.404 4.340 0.028 0.000 0.305 255 R C -1.459 174.837 176.300 -0.007 0.000 1.039 255 R CA -1.379 54.719 56.100 -0.003 0.000 1.003 255 R CB 0.262 30.555 30.300 -0.011 0.000 0.959 255 R HN -0.134 nan 8.270 nan 0.000 0.427 256 P HA -0.197 nan 4.420 nan 0.000 0.216 256 P C 0.323 177.619 177.300 -0.008 0.000 1.150 256 P CA 1.256 64.352 63.100 -0.007 0.000 0.843 256 P CB 0.299 31.996 31.700 -0.006 0.000 0.787 257 E N -1.035 119.160 120.200 -0.008 0.000 2.267 257 E HA -0.133 4.234 4.350 0.028 0.000 0.197 257 E C 1.179 177.772 176.600 -0.012 0.000 0.998 257 E CA 0.854 57.250 56.400 -0.007 0.000 0.830 257 E CB -0.738 28.959 29.700 -0.004 0.000 0.751 257 E HN 0.291 nan 8.360 nan 0.000 0.491 258 N N 0.051 118.741 118.700 -0.017 0.000 2.270 258 N HA 0.004 4.761 4.740 0.028 0.000 0.198 258 N C 1.056 176.557 175.510 -0.015 0.000 1.117 258 N CA 0.134 53.168 53.050 -0.027 0.000 0.845 258 N CB 0.291 38.757 38.487 -0.035 0.000 0.980 258 N HN 0.150 nan 8.380 nan 0.000 0.486 259 K N 1.589 121.983 120.400 -0.010 0.000 2.020 259 K HA -0.181 4.156 4.320 0.028 0.000 0.212 259 K C 1.697 178.297 176.600 -0.001 0.000 1.050 259 K CA 1.464 57.748 56.287 -0.005 0.000 0.929 259 K CB 0.088 32.584 32.500 -0.006 0.000 0.714 259 K HN 0.134 nan 8.250 nan 0.000 0.443 260 E N 0.129 120.325 120.200 -0.007 0.000 2.072 260 E HA -0.196 4.171 4.350 0.028 0.000 0.191 260 E C 2.081 178.674 176.600 -0.012 0.000 0.985 260 E CA 0.929 57.324 56.400 -0.009 0.000 0.801 260 E CB -0.052 29.640 29.700 -0.013 0.000 0.750 260 E HN 0.269 nan 8.360 nan 0.000 0.452 261 L N 0.442 121.652 121.223 -0.021 0.000 2.017 261 L HA -0.154 4.203 4.340 0.028 0.000 0.208 261 L C 2.226 179.157 176.870 0.102 0.000 1.073 261 L CA 1.422 56.241 54.840 -0.034 0.000 0.745 261 L CB -0.571 41.423 42.059 -0.108 0.000 0.894 261 L HN 0.029 nan 8.230 nan 0.000 0.432 262 V N -0.173 119.809 119.914 0.112 0.000 2.343 262 V HA -0.288 3.849 4.120 0.028 0.000 0.247 262 V C 2.518 178.699 176.094 0.146 0.000 1.051 262 V CA 2.040 64.439 62.300 0.164 0.000 1.036 262 V CB -0.657 31.200 31.823 0.057 0.000 0.654 262 V HN 0.512 nan 8.190 nan 0.000 0.451 263 E N -0.117 120.125 120.200 0.069 0.000 2.110 263 E HA -0.272 4.095 4.350 0.028 0.000 0.193 263 E C 2.256 178.886 176.600 0.049 0.000 0.988 263 E CA 1.344 57.771 56.400 0.046 0.000 0.804 263 E CB -0.149 29.561 29.700 0.016 0.000 0.745 263 E HN 0.543 nan 8.360 nan 0.000 0.458 264 K N 0.446 120.857 120.400 0.020 0.000 2.026 264 K HA -0.173 4.164 4.320 0.028 0.000 0.208 264 K C 1.848 178.439 176.600 -0.015 0.000 1.048 264 K CA 1.307 57.567 56.287 -0.044 0.000 0.929 264 K CB -0.153 32.262 32.500 -0.143 0.000 0.713 264 K HN -0.013 nan 8.250 nan 0.000 0.439 265 F N 1.562 121.540 119.950 0.046 0.000 2.095 265 F HA -0.186 4.358 4.527 0.028 0.000 0.298 265 F C 2.249 178.109 175.800 0.099 0.000 1.104 265 F CA 1.629 59.692 58.000 0.105 0.000 1.232 265 F CB -0.180 38.910 39.000 0.150 0.000 0.987 265 F HN 0.014 nan 8.300 nan 0.000 0.475 266 K N -0.210 120.335 120.400 0.242 0.000 2.097 266 K HA -0.097 4.240 4.320 0.028 0.000 0.206 266 K C 2.274 178.930 176.600 0.093 0.000 1.049 266 K CA 1.105 57.468 56.287 0.127 0.000 0.933 266 K CB -0.484 32.053 32.500 0.061 0.000 0.717 266 K HN 0.231 nan 8.250 nan 0.000 0.442 267 A N 1.292 124.156 122.820 0.074 0.000 2.019 267 A HA -0.069 4.268 4.320 0.028 0.000 0.219 267 A C 2.149 179.765 177.584 0.054 0.000 1.164 267 A CA 1.707 53.771 52.037 0.045 0.000 0.644 267 A CB -0.403 18.611 19.000 0.022 0.000 0.805 267 A HN 0.319 nan 8.150 nan 0.000 0.449 268 A N -1.977 120.892 122.820 0.081 0.000 2.251 268 A HA 0.436 4.773 4.320 0.028 0.000 0.209 268 A C 1.631 179.293 177.584 0.129 0.000 1.187 268 A CA 1.095 53.184 52.037 0.086 0.000 0.823 268 A CB -0.756 18.289 19.000 0.075 0.000 0.846 268 A HN 1.823 nan 8.150 nan 0.000 0.486 269 G N -2.153 106.732 108.800 0.140 0.000 2.141 269 G HA2 -0.222 3.755 3.960 0.028 0.000 0.231 269 G HA3 -0.222 3.755 3.960 0.028 0.000 0.231 269 G C -0.150 174.878 174.900 0.213 0.000 0.984 269 G CA 0.184 45.366 45.100 0.136 0.000 0.660 269 G HN 0.736 nan 8.290 nan 0.000 0.525 270 F N 1.196 121.199 119.950 0.088 0.000 2.493 270 F HA 0.697 5.241 4.527 0.028 0.000 0.329 270 F C -0.197 175.633 175.800 0.049 0.000 1.126 270 F CA -1.995 56.052 58.000 0.078 0.000 0.937 270 F CB 1.677 40.759 39.000 0.136 0.000 1.146 270 F HN -0.009 nan 8.300 nan 0.000 0.442 271 N N 7.338 125.638 118.700 -0.667 0.000 2.402 271 N HA 0.279 5.036 4.740 0.028 0.000 0.252 271 N C -2.451 172.610 175.510 -0.748 0.000 1.118 271 N CA -2.265 50.464 53.050 -0.535 0.000 0.945 271 N CB 0.832 39.064 38.487 -0.425 0.000 1.147 271 N HN 0.240 nan 8.380 nan 0.000 0.495 272 P HA 0.074 nan 4.420 nan 0.000 0.220 272 P C -0.635 176.528 177.300 -0.228 0.000 1.778 272 P CA -0.158 62.718 63.100 -0.374 0.000 0.912 272 P CB -0.697 30.622 31.700 -0.634 0.000 1.861 273 E N 0.200 120.264 120.200 -0.227 0.000 2.371 273 E HA 0.442 4.809 4.350 0.028 0.000 0.257 273 E C 0.671 177.260 176.600 -0.020 0.000 1.134 273 E CA -0.501 55.829 56.400 -0.116 0.000 0.919 273 E CB 0.524 30.142 29.700 -0.137 0.000 1.025 273 E HN 0.120 nan 8.360 nan 0.000 0.438 274 A N 1.271 124.087 122.820 -0.008 0.000 5.150 274 A HA -0.352 3.985 4.320 0.028 0.000 0.324 274 A C 1.100 178.810 177.584 0.210 0.000 1.862 274 A CA 1.776 53.728 52.037 -0.140 0.000 0.710 274 A CB -2.102 16.692 19.000 -0.344 0.000 1.367 274 A HN 0.822 nan 8.150 nan 0.000 0.380 275 Y N 1.790 122.294 120.300 0.341 0.000 2.583 275 Y HA 0.062 4.628 4.550 0.028 0.000 0.293 275 Y C 2.816 178.929 175.900 0.355 0.000 1.157 275 Y CA 1.468 59.810 58.100 0.403 0.000 1.315 275 Y CB -0.689 37.969 38.460 0.330 0.000 1.021 275 Y HN 0.605 nan 8.280 nan 0.000 0.536 276 T N 0.270 115.035 114.554 0.351 0.000 2.635 276 T HA -0.230 4.137 4.350 0.028 0.000 0.267 276 T C 1.926 176.756 174.700 0.215 0.000 1.040 276 T CA 1.602 63.824 62.100 0.203 0.000 1.156 276 T CB -0.469 68.401 68.868 0.003 0.000 0.863 276 T HN 0.312 nan 8.240 nan 0.000 0.430 277 L N -0.823 120.517 121.223 0.194 0.000 2.395 277 L HA 0.078 4.435 4.340 0.028 0.000 0.218 277 L C 2.177 179.162 176.870 0.191 0.000 1.130 277 L CA 0.724 55.659 54.840 0.159 0.000 0.826 277 L CB -0.487 41.580 42.059 0.013 0.000 0.941 277 L HN 0.287 nan 8.230 nan 0.000 0.451 278 Y N -0.774 119.674 120.300 0.247 0.000 2.242 278 Y HA -0.236 4.330 4.550 0.027 0.000 0.291 278 Y C 3.036 179.079 175.900 0.239 0.000 1.137 278 Y CA 1.671 59.928 58.100 0.261 0.000 1.181 278 Y CB -0.157 38.532 38.460 0.381 0.000 0.989 278 Y HN 0.106 nan 8.280 nan 0.000 0.527 279 S N -0.996 114.938 115.700 0.390 0.000 2.371 279 S HA -0.230 4.257 4.470 0.028 0.000 0.224 279 S C 1.958 176.689 174.600 0.219 0.000 1.029 279 S CA 0.817 59.172 58.200 0.259 0.000 0.978 279 S CB -0.651 62.684 63.200 0.224 0.000 0.833 279 S HN 0.538 nan 8.310 nan 0.000 0.466 280 Y N 2.018 122.406 120.300 0.147 0.000 2.114 280 Y HA -0.184 4.383 4.550 0.028 0.000 0.282 280 Y C 2.425 178.374 175.900 0.082 0.000 1.165 280 Y CA 1.753 59.931 58.100 0.129 0.000 1.148 280 Y CB -0.674 37.895 38.460 0.182 0.000 0.972 280 Y HN 0.353 nan 8.280 nan 0.000 0.504 281 A N 0.011 123.004 122.820 0.288 0.000 1.969 281 A HA -0.079 4.258 4.320 0.028 0.000 0.218 281 A C 2.363 180.009 177.584 0.104 0.000 1.169 281 A CA 1.504 53.648 52.037 0.178 0.000 0.635 281 A CB -1.374 17.695 19.000 0.116 0.000 0.810 281 A HN 0.591 nan 8.150 nan 0.000 0.445 282 A N -0.812 122.078 122.820 0.115 0.000 1.908 282 A HA -0.158 4.179 4.320 0.028 0.000 0.218 282 A C 2.165 179.723 177.584 -0.044 0.000 1.181 282 A CA 2.262 54.344 52.037 0.075 0.000 0.627 282 A CB -0.484 18.574 19.000 0.097 0.000 0.818 282 A HN 0.533 nan 8.150 nan 0.000 0.445 283 M N -0.180 119.366 119.600 -0.089 0.000 2.117 283 M HA -0.173 4.324 4.480 0.028 0.000 0.262 283 M C 2.133 178.303 176.300 -0.218 0.000 1.065 283 M CA 1.909 57.096 55.300 -0.189 0.000 1.114 283 M CB -0.579 31.880 32.600 -0.236 0.000 1.361 283 M HN 0.530 nan 8.290 nan 0.000 0.408 284 Q N -0.684 119.011 119.800 -0.176 0.000 2.124 284 Q HA -0.134 4.223 4.340 0.028 0.000 0.202 284 Q C 2.109 178.026 176.000 -0.139 0.000 0.977 284 Q CA 1.657 57.382 55.803 -0.130 0.000 0.850 284 Q CB -0.432 28.294 28.738 -0.020 0.000 0.901 284 Q HN 0.692 nan 8.270 nan 0.000 0.429 285 A N 0.973 123.722 122.820 -0.118 0.000 1.877 285 A HA -0.180 4.157 4.320 0.028 0.000 0.216 285 A C 2.048 179.370 177.584 -0.437 0.000 1.186 285 A CA 1.149 53.060 52.037 -0.210 0.000 0.620 285 A CB -0.652 18.351 19.000 0.004 0.000 0.822 285 A HN 0.298 nan 8.150 nan 0.000 0.443 286 I N -0.121 120.220 120.570 -0.381 0.000 2.151 286 I HA -0.342 3.844 4.170 0.028 0.000 0.243 286 I C 2.986 178.821 176.117 -0.471 0.000 1.080 286 I CA 1.304 62.309 61.300 -0.493 0.000 1.339 286 I CB -0.357 37.297 38.000 -0.577 0.000 1.039 286 I HN 0.370 nan 8.210 nan 0.000 0.409 287 A N 0.761 123.360 122.820 -0.369 0.000 1.902 287 A HA -0.114 4.223 4.320 0.028 0.000 0.217 287 A C 2.444 179.889 177.584 -0.233 0.000 1.181 287 A CA 1.884 53.753 52.037 -0.280 0.000 0.623 287 A CB -1.460 17.415 19.000 -0.208 0.000 0.818 287 A HN 0.473 nan 8.150 nan 0.000 0.443 288 G N -0.546 108.099 108.800 -0.258 0.000 2.418 288 G HA2 0.005 3.982 3.960 0.028 0.000 0.217 288 G HA3 0.005 3.982 3.960 0.028 0.000 0.217 288 G C 1.731 176.455 174.900 -0.293 0.000 1.158 288 G CA 1.455 46.453 45.100 -0.169 0.000 0.771 288 G HN 0.804 nan 8.290 nan 0.000 0.545 289 A N 1.004 123.383 122.820 -0.734 0.000 1.930 289 A HA 0.371 4.708 4.320 0.028 0.000 0.217 289 A C 2.779 180.259 177.584 -0.173 0.000 1.175 289 A CA 1.984 53.710 52.037 -0.519 0.000 0.627 289 A CB -0.646 17.963 19.000 -0.652 0.000 0.815 289 A HN 0.736 nan 8.150 nan 0.000 0.443 290 A N -0.073 122.625 122.820 -0.203 0.000 1.933 290 A HA -0.163 4.174 4.320 0.028 0.000 0.218 290 A C 2.124 179.680 177.584 -0.047 0.000 1.175 290 A CA 1.949 53.920 52.037 -0.110 0.000 0.628 290 A CB -0.416 18.486 19.000 -0.163 0.000 0.814 290 A HN 0.548 nan 8.150 nan 0.000 0.444 291 K N -0.336 120.039 120.400 -0.042 0.000 2.057 291 K HA -0.047 4.290 4.320 0.028 0.000 0.206 291 K C 2.138 178.765 176.600 0.046 0.000 1.050 291 K CA 1.141 57.431 56.287 0.005 0.000 0.935 291 K CB -0.316 32.193 32.500 0.014 0.000 0.715 291 K HN 0.351 nan 8.250 nan 0.000 0.439 292 A N 0.846 123.723 122.820 0.096 0.000 1.933 292 A HA -0.060 4.277 4.320 0.028 0.000 0.218 292 A C 2.187 179.824 177.584 0.089 0.000 1.175 292 A CA 1.754 53.870 52.037 0.133 0.000 0.628 292 A CB -0.566 18.598 19.000 0.274 0.000 0.814 292 A HN 0.464 nan 8.150 nan 0.000 0.444 293 A N -1.555 121.304 122.820 0.066 0.000 2.169 293 A HA 0.392 4.729 4.320 0.028 0.000 0.212 293 A C 1.866 179.471 177.584 0.035 0.000 1.153 293 A CA 1.190 53.258 52.037 0.051 0.000 0.756 293 A CB -1.032 17.994 19.000 0.043 0.000 0.813 293 A HN 1.843 nan 8.150 nan 0.000 0.471 294 G N -0.792 108.025 108.800 0.028 0.000 2.283 294 G HA2 -0.140 3.837 3.960 0.028 0.000 0.280 294 G HA3 -0.140 3.837 3.960 0.028 0.000 0.280 294 G C 0.164 175.074 174.900 0.016 0.000 1.029 294 G CA 0.951 46.062 45.100 0.019 0.000 0.840 294 G HN 1.538 nan 8.290 nan 0.000 0.505 295 S N -2.267 113.444 115.700 0.019 0.000 2.537 295 S HA 0.545 5.032 4.470 0.028 0.000 0.271 295 S C 0.549 175.177 174.600 0.046 0.000 1.148 295 S CA 0.324 58.540 58.200 0.028 0.000 0.868 295 S CB 1.716 64.933 63.200 0.029 0.000 1.115 295 S HN 1.521 nan 8.310 nan 0.000 0.461 296 V N 0.744 120.700 119.914 0.069 0.000 3.542 296 V HA 0.483 4.620 4.120 0.028 0.000 0.296 296 V C 0.575 176.797 176.094 0.214 0.000 1.364 296 V CA 0.007 62.398 62.300 0.152 0.000 1.118 296 V CB -0.503 31.395 31.823 0.125 0.000 0.972 296 V HN 0.839 nan 8.190 nan 0.000 0.430 297 E N 2.074 122.335 120.200 0.102 0.000 2.351 297 E HA 0.137 4.504 4.350 0.028 0.000 0.266 297 E C -1.529 175.096 176.600 0.042 0.000 1.031 297 E CA -1.569 54.850 56.400 0.032 0.000 0.911 297 E CB 1.478 31.172 29.700 -0.010 0.000 0.986 297 E HN 0.231 nan 8.360 nan 0.000 0.446 298 P HA -0.195 nan 4.420 nan 0.000 0.216 298 P C 0.350 177.741 177.300 0.153 0.000 1.150 298 P CA 1.305 64.365 63.100 -0.068 0.000 0.843 298 P CB 0.272 31.834 31.700 -0.229 0.000 0.787 299 E N -0.473 119.687 120.200 -0.066 0.000 2.110 299 E HA -0.163 4.204 4.350 0.028 0.000 0.193 299 E C 1.874 178.474 176.600 0.001 0.000 0.988 299 E CA 1.135 57.417 56.400 -0.196 0.000 0.804 299 E CB -0.482 28.921 29.700 -0.495 0.000 0.745 299 E HN 0.241 nan 8.360 nan 0.000 0.458 300 K N 0.173 120.579 120.400 0.009 0.000 2.116 300 K HA 0.010 4.347 4.320 0.028 0.000 0.203 300 K C 2.166 178.809 176.600 0.072 0.000 1.052 300 K CA 0.668 56.978 56.287 0.037 0.000 0.952 300 K CB -0.290 32.223 32.500 0.022 0.000 0.729 300 K HN 0.084 nan 8.250 nan 0.000 0.446 301 V N 2.001 121.976 119.914 0.101 0.000 2.343 301 V HA -0.243 3.894 4.120 0.028 0.000 0.247 301 V C 2.544 178.642 176.094 0.007 0.000 1.051 301 V CA 1.983 64.324 62.300 0.067 0.000 1.036 301 V CB -0.851 31.081 31.823 0.183 0.000 0.654 301 V HN 0.275 nan 8.190 nan 0.000 0.451 302 A N -0.219 122.674 122.820 0.122 0.000 1.902 302 A HA -0.261 4.076 4.320 0.028 0.000 0.217 302 A C 2.187 179.914 177.584 0.240 0.000 1.181 302 A CA 1.992 54.148 52.037 0.198 0.000 0.623 302 A CB -0.489 18.868 19.000 0.595 0.000 0.818 302 A HN 0.631 nan 8.150 nan 0.000 0.443 303 E N -0.330 119.987 120.200 0.195 0.000 2.077 303 E HA -0.107 4.260 4.350 0.028 0.000 0.193 303 E C 2.293 178.988 176.600 0.158 0.000 0.989 303 E CA 0.930 57.432 56.400 0.170 0.000 0.800 303 E CB -0.290 29.478 29.700 0.113 0.000 0.746 303 E HN 0.626 nan 8.360 nan 0.000 0.452 304 A N 1.145 124.041 122.820 0.125 0.000 1.930 304 A HA -0.136 4.201 4.320 0.028 0.000 0.217 304 A C 2.173 179.920 177.584 0.272 0.000 1.175 304 A CA 0.892 53.032 52.037 0.171 0.000 0.627 304 A CB -0.562 18.517 19.000 0.133 0.000 0.815 304 A HN 0.133 nan 8.150 nan 0.000 0.443 305 L N -0.822 120.460 121.223 0.097 0.000 2.079 305 L HA -0.193 4.164 4.340 0.028 0.000 0.210 305 L C 2.321 179.434 176.870 0.405 0.000 1.081 305 L CA 1.600 56.495 54.840 0.091 0.000 0.752 305 L CB -0.288 41.356 42.059 -0.692 0.000 0.896 305 L HN 0.342 nan 8.230 nan 0.000 0.433 306 K N -0.416 120.190 120.400 0.344 0.000 2.418 306 K HA -0.053 4.284 4.320 0.028 0.000 0.195 306 K C 1.586 178.349 176.600 0.270 0.000 1.035 306 K CA 0.561 57.066 56.287 0.364 0.000 1.003 306 K CB 0.231 32.915 32.500 0.306 0.000 0.793 306 K HN 0.230 nan 8.250 nan 0.000 0.494 307 K N -0.393 120.151 120.400 0.240 0.000 2.360 307 K HA 0.100 4.437 4.320 0.028 0.000 0.196 307 K C 0.709 177.366 176.600 0.094 0.000 1.049 307 K CA -0.100 56.278 56.287 0.151 0.000 1.049 307 K CB 1.397 33.972 32.500 0.124 0.000 0.881 307 K HN 0.071 nan 8.250 nan 0.000 0.542 308 G N 0.187 109.049 108.800 0.104 0.000 3.013 308 G HA2 0.468 4.445 3.960 0.028 0.000 0.278 308 G HA3 0.468 4.445 3.960 0.028 0.000 0.278 308 G C -1.078 173.542 174.900 -0.467 0.000 1.353 308 G CA -0.563 44.403 45.100 -0.223 0.000 1.043 308 G HN 0.062 nan 8.290 nan 0.000 0.523 309 S N -1.331 113.852 115.700 -0.862 0.000 2.548 309 S HA 0.833 5.320 4.470 0.028 0.000 0.286 309 S C -1.498 172.518 174.600 -0.972 0.000 1.098 309 S CA -0.767 57.016 58.200 -0.694 0.000 0.930 309 S CB 1.674 64.708 63.200 -0.277 0.000 1.070 309 S HN 0.493 nan 8.310 nan 0.000 0.480 310 F N 1.090 121.065 119.950 0.041 0.000 2.574 310 F HA 0.577 5.119 4.527 0.025 0.000 0.313 310 F C -2.647 173.166 175.800 0.022 0.000 1.130 310 F CA -2.183 55.841 58.000 0.040 0.000 0.936 310 F CB 2.255 41.296 39.000 0.068 0.000 1.219 310 F HN 0.349 nan 8.300 nan 0.000 0.445 311 P HA 0.225 nan 4.420 nan 0.000 0.271 311 P C -0.410 176.963 177.300 0.122 0.000 1.216 311 P CA 0.077 63.240 63.100 0.105 0.000 0.771 311 P CB 1.399 33.145 31.700 0.078 0.000 0.864 312 T N -1.624 112.986 114.554 0.094 0.000 2.754 312 T HA 0.571 4.938 4.350 0.028 0.000 0.296 312 T C 0.964 175.713 174.700 0.081 0.000 1.205 312 T CA -0.292 61.874 62.100 0.109 0.000 1.009 312 T CB 0.875 69.805 68.868 0.104 0.000 1.368 312 T HN 0.129 nan 8.240 nan 0.000 0.509 313 A N -0.088 122.799 122.820 0.112 0.000 2.172 313 A HA 0.268 4.605 4.320 0.028 0.000 0.216 313 A C 1.871 179.428 177.584 -0.045 0.000 1.154 313 A CA 0.782 52.839 52.037 0.033 0.000 0.701 313 A CB -0.995 18.018 19.000 0.021 0.000 0.789 313 A HN 0.733 nan 8.150 nan 0.000 0.465 314 L N -1.393 119.790 121.223 -0.068 0.000 2.607 314 L HA 0.366 4.723 4.340 0.028 0.000 0.228 314 L C 1.201 178.021 176.870 -0.082 0.000 1.123 314 L CA 0.286 55.038 54.840 -0.146 0.000 0.890 314 L CB -0.522 41.394 42.059 -0.238 0.000 1.103 314 L HN 0.555 nan 8.230 nan 0.000 0.468 315 G N 0.851 109.629 108.800 -0.037 0.000 2.549 315 G HA2 -0.224 3.752 3.960 0.028 0.000 0.404 315 G HA3 -0.224 3.752 3.960 0.028 0.000 0.404 315 G C -0.641 174.253 174.900 -0.011 0.000 1.292 315 G CA -0.798 44.288 45.100 -0.023 0.000 0.935 315 G HN 0.127 nan 8.290 nan 0.000 0.512 316 E N -0.467 119.724 120.200 -0.016 0.000 2.351 316 E HA 0.494 4.861 4.350 0.028 0.000 0.266 316 E C 0.233 176.809 176.600 -0.040 0.000 1.031 316 E CA -0.137 56.255 56.400 -0.014 0.000 0.911 316 E CB 0.508 30.189 29.700 -0.032 0.000 0.986 316 E HN 0.659 nan 8.360 nan 0.000 0.446 317 I N 4.053 124.615 120.570 -0.013 0.000 2.412 317 I HA 0.393 4.580 4.170 0.028 0.000 0.296 317 I C -0.682 175.351 176.117 -0.140 0.000 0.987 317 I CA -0.127 61.103 61.300 -0.116 0.000 1.180 317 I CB 0.872 38.815 38.000 -0.095 0.000 1.340 317 I HN 0.723 nan 8.210 nan 0.000 0.455 318 S N 5.474 120.970 115.700 -0.340 0.000 2.661 318 S HA 0.716 5.203 4.470 0.028 0.000 0.285 318 S C -1.057 173.264 174.600 -0.465 0.000 1.138 318 S CA -0.716 57.359 58.200 -0.209 0.000 0.855 318 S CB 1.802 64.964 63.200 -0.064 0.000 1.136 318 S HN 0.399 nan 8.310 nan 0.000 0.484 319 F N 0.752 120.815 119.950 0.190 0.000 2.588 319 F HA 0.510 5.050 4.527 0.022 0.000 0.310 319 F C 0.014 175.912 175.800 0.163 0.000 1.082 319 F CA -0.743 57.387 58.000 0.216 0.000 0.929 319 F CB 1.640 40.854 39.000 0.356 0.000 1.254 319 F HN 0.801 nan 8.300 nan 0.000 0.455 320 D N 0.073 120.652 120.400 0.298 0.000 2.478 320 D HA 0.090 4.746 4.640 0.028 0.000 0.269 320 D C 1.006 177.408 176.300 0.169 0.000 1.232 320 D CA -0.395 53.717 54.000 0.186 0.000 1.059 320 D CB 0.274 41.146 40.800 0.120 0.000 1.104 320 D HN 0.619 nan 8.370 nan 0.000 0.566 321 E N 0.024 120.286 120.200 0.104 0.000 2.338 321 E HA -0.213 4.154 4.350 0.028 0.000 0.197 321 E C 0.857 177.462 176.600 0.008 0.000 1.007 321 E CA 1.025 57.467 56.400 0.070 0.000 0.849 321 E CB -0.271 29.461 29.700 0.053 0.000 0.774 321 E HN 0.541 nan 8.360 nan 0.000 0.506 322 K N -0.353 120.044 120.400 -0.005 0.000 2.361 322 K HA 0.175 4.512 4.320 0.028 0.000 0.194 322 K C 0.952 177.438 176.600 -0.190 0.000 1.032 322 K CA 0.484 56.724 56.287 -0.079 0.000 1.048 322 K CB 0.625 33.105 32.500 -0.033 0.000 0.842 322 K HN 0.301 nan 8.250 nan 0.000 0.526 323 G N 1.722 110.439 108.800 -0.139 0.000 2.163 323 G HA2 -0.168 3.809 3.960 0.028 0.000 0.213 323 G HA3 -0.168 3.809 3.960 0.028 0.000 0.213 323 G C -0.548 174.486 174.900 0.225 0.000 0.991 323 G CA -0.354 44.584 45.100 -0.270 0.000 0.653 323 G HN 0.215 nan 8.290 nan 0.000 0.518 324 D N 2.067 122.611 120.400 0.241 0.000 2.256 324 D HA 0.425 5.082 4.640 0.028 0.000 0.250 324 D C -2.051 174.437 176.300 0.314 0.000 1.093 324 D CA -0.841 53.328 54.000 0.281 0.000 0.882 324 D CB 1.930 42.831 40.800 0.169 0.000 1.185 324 D HN 0.180 nan 8.370 nan 0.000 0.437 325 P HA 0.159 nan 4.420 nan 0.000 0.277 325 P C -0.765 176.499 177.300 -0.060 0.000 1.240 325 P CA -0.528 62.524 63.100 -0.080 0.000 0.798 325 P CB 0.992 32.639 31.700 -0.088 0.000 0.979 326 K N 2.615 122.931 120.400 -0.140 0.000 2.229 326 K HA 0.420 4.757 4.320 0.028 0.000 0.247 326 K C -0.174 176.377 176.600 -0.082 0.000 1.117 326 K CA -0.172 56.073 56.287 -0.069 0.000 1.036 326 K CB -0.130 32.339 32.500 -0.052 0.000 1.654 326 K HN 0.422 nan 8.250 nan 0.000 0.405 327 L N 1.423 122.610 121.223 -0.060 0.000 2.303 327 L HA 0.550 4.907 4.340 0.028 0.000 0.256 327 L C -2.070 174.771 176.870 -0.048 0.000 1.034 327 L CA -2.501 52.303 54.840 -0.060 0.000 0.832 327 L CB 1.212 43.233 42.059 -0.064 0.000 1.403 327 L HN 0.273 nan 8.230 nan 0.000 0.419 328 P HA 0.159 nan 4.420 nan 0.000 0.268 328 P C -0.205 177.047 177.300 -0.080 0.000 1.208 328 P CA -0.182 62.892 63.100 -0.043 0.000 0.777 328 P CB 0.404 32.084 31.700 -0.034 0.000 0.875 329 G N 0.075 108.843 108.800 -0.052 0.000 2.525 329 G HA2 0.330 4.307 3.960 0.028 0.000 0.287 329 G HA3 0.330 4.307 3.960 0.028 0.000 0.287 329 G C -0.997 173.835 174.900 -0.114 0.000 1.350 329 G CA -0.544 44.514 45.100 -0.071 0.000 1.039 329 G HN 0.361 nan 8.290 nan 0.000 0.513 330 Y N -0.833 119.504 120.300 0.061 0.000 2.411 330 Y HA 0.353 4.920 4.550 0.028 0.000 0.333 330 Y C 1.015 176.979 175.900 0.107 0.000 1.186 330 Y CA 0.040 58.192 58.100 0.086 0.000 1.381 330 Y CB 1.191 39.705 38.460 0.091 0.000 1.273 330 Y HN 0.360 nan 8.280 nan 0.000 0.546 331 V N 0.997 121.085 119.914 0.290 0.000 3.141 331 V HA 0.653 4.790 4.120 0.028 0.000 0.312 331 V C -0.741 175.466 176.094 0.188 0.000 1.157 331 V CA -1.461 60.941 62.300 0.170 0.000 1.041 331 V CB 2.067 33.908 31.823 0.029 0.000 1.071 331 V HN 0.676 nan 8.190 nan 0.000 0.441 332 M N 2.476 122.106 119.600 0.051 0.000 2.209 332 M HA 0.611 5.108 4.480 0.028 0.000 0.355 332 M C -1.377 174.889 176.300 -0.056 0.000 1.171 332 M CA -0.222 55.087 55.300 0.015 0.000 1.069 332 M CB 0.552 33.017 32.600 -0.225 0.000 1.622 332 M HN 0.705 nan 8.290 nan 0.000 0.459 333 Y N 1.668 122.010 120.300 0.070 0.000 2.487 333 Y HA 0.586 5.152 4.550 0.028 0.000 0.337 333 Y C -0.174 175.784 175.900 0.095 0.000 1.076 333 Y CA -0.662 57.487 58.100 0.081 0.000 1.115 333 Y CB 1.538 40.056 38.460 0.096 0.000 1.235 333 Y HN 0.593 nan 8.280 nan 0.000 0.468 334 E N 1.256 121.593 120.200 0.228 0.000 2.266 334 E HA 0.302 4.669 4.350 0.028 0.000 0.268 334 E C -1.978 174.748 176.600 0.210 0.000 0.879 334 E CA -0.887 55.660 56.400 0.246 0.000 0.762 334 E CB 1.057 30.867 29.700 0.184 0.000 1.199 334 E HN 0.562 nan 8.360 nan 0.000 0.422 335 W N 3.942 125.343 121.300 0.167 0.000 2.358 335 W HA 0.334 5.011 4.660 0.028 0.000 0.307 335 W C -0.034 176.618 176.519 0.222 0.000 1.203 335 W CA -0.228 57.227 57.345 0.182 0.000 1.279 335 W CB 0.659 30.187 29.460 0.112 0.000 1.264 335 W HN 0.252 nan 8.180 nan 0.000 0.474 336 K N 2.144 122.774 120.400 0.383 0.000 2.480 336 K HA 0.434 4.771 4.320 0.028 0.000 0.258 336 K C -0.581 176.176 176.600 0.262 0.000 0.990 336 K CA -1.424 55.078 56.287 0.359 0.000 0.857 336 K CB 2.288 34.887 32.500 0.165 0.000 1.384 336 K HN 0.121 nan 8.250 nan 0.000 0.446 337 K N 0.868 121.285 120.400 0.029 0.000 2.368 337 K HA 0.151 4.488 4.320 0.028 0.000 0.282 337 K C 0.299 176.804 176.600 -0.158 0.000 1.035 337 K CA -0.116 55.980 56.287 -0.319 0.000 0.973 337 K CB 0.859 33.097 32.500 -0.437 0.000 0.957 337 K HN 0.747 nan 8.250 nan 0.000 0.474 338 G N 2.838 111.534 108.800 -0.173 0.000 2.568 338 G HA2 0.188 4.165 3.960 0.028 0.000 0.293 338 G HA3 0.188 4.165 3.960 0.028 0.000 0.293 338 G C -1.735 173.093 174.900 -0.120 0.000 1.347 338 G CA -1.080 43.943 45.100 -0.129 0.000 1.039 338 G HN 0.347 nan 8.290 nan 0.000 0.523 339 P HA -0.068 nan 4.420 nan 0.000 0.215 339 P C 1.123 178.372 177.300 -0.084 0.000 1.153 339 P CA 1.583 64.635 63.100 -0.080 0.000 0.853 339 P CB 0.073 31.732 31.700 -0.069 0.000 0.788 340 D N -1.868 118.477 120.400 -0.092 0.000 2.363 340 D HA 0.046 4.703 4.640 0.028 0.000 0.226 340 D C 1.424 177.663 176.300 -0.100 0.000 1.020 340 D CA 0.897 54.846 54.000 -0.084 0.000 0.892 340 D CB -1.076 39.678 40.800 -0.078 0.000 0.900 340 D HN 0.265 nan 8.370 nan 0.000 0.531 341 G N -0.111 108.606 108.800 -0.138 0.000 2.159 341 G HA2 -0.310 3.667 3.960 0.028 0.000 0.256 341 G HA3 -0.310 3.667 3.960 0.028 0.000 0.256 341 G C 0.035 174.781 174.900 -0.257 0.000 0.977 341 G CA 0.200 45.187 45.100 -0.188 0.000 0.652 341 G HN 0.489 nan 8.290 nan 0.000 0.531 342 K N -0.308 119.971 120.400 -0.202 0.000 2.130 342 K HA 0.612 4.949 4.320 0.028 0.000 0.268 342 K C -0.270 176.225 176.600 -0.174 0.000 0.983 342 K CA -0.838 55.359 56.287 -0.150 0.000 0.893 342 K CB 0.934 33.403 32.500 -0.052 0.000 1.066 342 K HN 0.022 nan 8.250 nan 0.000 0.450 343 F N 1.086 121.088 119.950 0.085 0.000 2.456 343 F HA 0.196 4.740 4.527 0.028 0.000 0.358 343 F C 1.077 176.992 175.800 0.193 0.000 1.095 343 F CA 0.482 58.582 58.000 0.167 0.000 1.216 343 F CB 1.333 40.485 39.000 0.253 0.000 1.125 343 F HN 0.416 nan 8.300 nan 0.000 0.549 344 T N 2.517 117.189 114.554 0.196 0.000 2.762 344 T HA 0.445 4.812 4.350 0.028 0.000 0.301 344 T C -1.648 172.628 174.700 -0.707 0.000 1.299 344 T CA -0.712 61.186 62.100 -0.338 0.000 1.005 344 T CB 0.611 69.225 68.868 -0.424 0.000 1.377 344 T HN 0.329 nan 8.240 nan 0.000 0.504 345 Y N 1.915 121.526 120.300 -1.149 0.000 2.327 345 Y HA 0.804 5.371 4.550 0.028 0.000 0.336 345 Y C -0.403 175.336 175.900 -0.269 0.000 1.035 345 Y CA -1.178 56.346 58.100 -0.960 0.000 1.165 345 Y CB 0.362 38.114 38.460 -1.179 0.000 1.181 345 Y HN 0.239 nan 8.280 nan 0.000 0.494 346 I N 3.713 124.300 120.570 0.029 0.000 2.545 346 I HA 0.237 4.424 4.170 0.028 0.000 0.292 346 I C -0.282 175.883 176.117 0.079 0.000 1.040 346 I CA -1.236 60.112 61.300 0.080 0.000 1.068 346 I CB 1.844 39.829 38.000 -0.026 0.000 1.251 346 I HN 0.810 nan 8.210 nan 0.000 0.424 347 Q N 4.709 124.435 119.800 -0.125 0.000 2.330 347 Q HA 0.064 4.421 4.340 0.028 0.000 0.279 347 Q C -0.098 175.793 176.000 -0.182 0.000 1.024 347 Q CA 0.097 55.619 55.803 -0.470 0.000 0.900 347 Q CB 1.027 29.465 28.738 -0.499 0.000 1.221 347 Q HN 0.534 nan 8.270 nan 0.000 0.396 348 Q N 0.000 119.713 119.800 -0.144 0.000 2.315 348 Q HA 0.000 4.357 4.340 0.028 0.000 0.214 348 Q CA 0.000 55.780 55.803 -0.039 0.000 1.022 348 Q CB 0.000 28.745 28.738 0.011 0.000 1.108 348 Q HN 0.000 nan 8.270 nan 0.000 0.481