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 3ip6_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 0.000 176.302 176.300 0.003 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.604 32.600 0.006 0.000 1.302 2 D N 2.633 123.034 120.400 0.000 0.000 2.449 2 D HA 0.221 4.871 4.640 0.017 0.000 0.236 2 D C -0.455 175.850 176.300 0.007 0.000 1.149 2 D CA 0.257 54.255 54.000 -0.003 0.000 0.878 2 D CB 1.068 41.864 40.800 -0.007 0.000 1.198 2 D HN 0.340 nan 8.370 nan 0.000 0.446 3 V N 2.913 122.831 119.914 0.006 0.000 2.408 3 V HA 0.090 4.220 4.120 0.017 0.000 0.267 3 V C 0.316 176.427 176.094 0.028 0.000 1.047 3 V CA -0.636 61.686 62.300 0.037 0.000 0.937 3 V CB 1.255 33.093 31.823 0.024 0.000 0.999 3 V HN 0.217 nan 8.190 nan 0.000 0.472 4 V N 7.579 127.518 119.914 0.041 0.000 2.408 4 V HA 0.377 4.508 4.120 0.017 0.000 0.267 4 V C 0.115 176.211 176.094 0.004 0.000 1.047 4 V CA 0.004 62.305 62.300 0.002 0.000 0.937 4 V CB 0.710 32.526 31.823 -0.012 0.000 0.999 4 V HN 0.629 nan 8.190 nan 0.000 0.472 5 I N 4.344 124.884 120.570 -0.049 0.000 2.436 5 I HA 0.684 4.865 4.170 0.017 0.000 0.289 5 I C 0.286 176.276 176.117 -0.212 0.000 1.010 5 I CA -0.569 60.682 61.300 -0.081 0.000 1.098 5 I CB 1.919 39.875 38.000 -0.074 0.000 1.266 5 I HN 0.619 nan 8.210 nan 0.000 0.434 6 A N 6.205 128.800 122.820 -0.375 0.000 2.306 6 A HA 0.726 5.056 4.320 0.017 0.000 0.314 6 A C -0.520 176.813 177.584 -0.419 0.000 1.164 6 A CA -0.473 51.179 52.037 -0.641 0.000 0.822 6 A CB 1.202 19.240 19.000 -1.604 0.000 1.130 6 A HN 0.462 nan 8.150 nan 0.000 0.496 7 V N 2.172 121.929 119.914 -0.263 0.000 2.333 7 V HA 0.552 4.682 4.120 0.017 0.000 0.274 7 V C 0.812 176.928 176.094 0.036 0.000 1.028 7 V CA -0.017 62.220 62.300 -0.105 0.000 0.851 7 V CB 1.151 32.952 31.823 -0.037 0.000 1.000 7 V HN 1.065 nan 8.190 nan 0.000 0.456 8 G N 3.623 112.392 108.800 -0.052 0.000 2.384 8 G HA2 0.770 4.740 3.960 0.017 0.000 0.316 8 G HA3 0.770 4.740 3.960 0.017 0.000 0.316 8 G C -0.399 174.374 174.900 -0.212 0.000 1.160 8 G CA 0.160 45.184 45.100 -0.126 0.000 0.936 8 G HN 1.155 nan 8.290 nan 0.000 0.455 9 A N 3.961 126.823 122.820 0.069 0.000 2.601 9 A HA 0.875 5.205 4.320 0.017 0.000 0.291 9 A C -3.047 174.622 177.584 0.142 0.000 1.075 9 A CA -1.204 50.904 52.037 0.119 0.000 0.671 9 A CB 1.823 20.863 19.000 0.065 0.000 1.277 9 A HN 0.404 nan 8.150 nan 0.000 0.417 10 P HA 0.263 nan 4.420 nan 0.000 0.252 10 P C 0.348 177.679 177.300 0.051 0.000 1.727 10 P CA 0.098 63.253 63.100 0.092 0.000 1.134 10 P CB -0.106 31.645 31.700 0.084 0.000 1.876 11 L N 1.255 122.513 121.223 0.057 0.000 2.313 11 L HA 0.038 4.388 4.340 0.017 0.000 0.214 11 L C 1.537 178.429 176.870 0.037 0.000 1.119 11 L CA 0.995 55.859 54.840 0.041 0.000 0.809 11 L CB -0.541 41.544 42.059 0.045 0.000 0.933 11 L HN 0.340 nan 8.230 nan 0.000 0.449 12 T N -3.192 111.389 114.554 0.045 0.000 2.831 12 T HA 0.749 5.109 4.350 0.017 0.000 0.287 12 T C 0.167 174.899 174.700 0.053 0.000 1.070 12 T CA -0.150 61.975 62.100 0.043 0.000 1.010 12 T CB 2.318 71.209 68.868 0.037 0.000 1.264 12 T HN 0.281 nan 8.240 nan 0.000 0.532 13 G N 1.004 109.835 108.800 0.052 0.000 2.698 13 G HA2 -0.045 3.925 3.960 0.017 0.000 0.225 13 G HA3 -0.045 3.925 3.960 0.017 0.000 0.225 13 G C -2.161 172.787 174.900 0.080 0.000 1.345 13 G CA -0.240 44.897 45.100 0.062 0.000 0.871 13 G HN 0.749 nan 8.290 nan 0.000 0.540 14 P HA 0.020 nan 4.420 nan 0.000 0.220 14 P C 1.022 178.452 177.300 0.217 0.000 1.148 14 P CA 1.322 64.492 63.100 0.116 0.000 0.803 14 P CB 0.002 31.757 31.700 0.090 0.000 0.782 15 N N -0.938 117.885 118.700 0.206 0.000 2.273 15 N HA 0.185 4.936 4.740 0.017 0.000 0.231 15 N C 1.238 176.783 175.510 0.059 0.000 1.134 15 N CA 0.130 53.325 53.050 0.242 0.000 0.856 15 N CB 0.151 38.770 38.487 0.219 0.000 1.068 15 N HN 0.021 nan 8.380 nan 0.000 0.510 16 A N 1.057 123.906 122.820 0.049 0.000 1.948 16 A HA -0.125 4.205 4.320 0.017 0.000 0.220 16 A C 2.336 179.892 177.584 -0.047 0.000 1.177 16 A CA 1.907 53.949 52.037 0.007 0.000 0.636 16 A CB -0.379 18.635 19.000 0.024 0.000 0.815 16 A HN 0.323 nan 8.150 nan 0.000 0.449 17 A N -1.226 121.515 122.820 -0.133 0.000 1.933 17 A HA 0.024 4.354 4.320 0.017 0.000 0.218 17 A C 1.885 179.299 177.584 -0.283 0.000 1.175 17 A CA 1.518 53.411 52.037 -0.241 0.000 0.628 17 A CB -0.681 18.056 19.000 -0.439 0.000 0.814 17 A HN 0.465 nan 8.150 nan 0.000 0.444 18 F N 0.295 120.090 119.950 -0.257 0.000 2.259 18 F HA 0.055 4.592 4.527 0.017 0.000 0.298 18 F C 2.608 178.230 175.800 -0.297 0.000 1.088 18 F CA 0.686 58.440 58.000 -0.409 0.000 1.358 18 F CB -0.981 37.309 39.000 -1.183 0.000 1.040 18 F HN 0.264 nan 8.300 nan 0.000 0.505 19 G N -0.257 108.495 108.800 -0.080 0.000 2.440 19 G HA2 -0.216 3.754 3.960 0.017 0.000 0.218 19 G HA3 -0.216 3.754 3.960 0.017 0.000 0.218 19 G C 1.923 176.831 174.900 0.014 0.000 1.154 19 G CA 0.918 46.006 45.100 -0.020 0.000 0.767 19 G HN 0.443 nan 8.290 nan 0.000 0.552 20 A N 0.432 123.266 122.820 0.023 0.000 1.898 20 A HA -0.062 4.268 4.320 0.017 0.000 0.216 20 A C 2.333 179.937 177.584 0.033 0.000 1.181 20 A CA 1.901 53.948 52.037 0.018 0.000 0.620 20 A CB -0.462 18.608 19.000 0.118 0.000 0.819 20 A HN 0.459 nan 8.150 nan 0.000 0.442 21 Q N -0.391 119.545 119.800 0.227 0.000 2.045 21 Q HA -0.199 4.152 4.340 0.017 0.000 0.206 21 Q C 2.063 178.174 176.000 0.184 0.000 0.991 21 Q CA 1.912 57.900 55.803 0.308 0.000 0.851 21 Q CB -0.427 28.509 28.738 0.330 0.000 0.911 21 Q HN 0.746 nan 8.270 nan 0.000 0.418 22 I N 0.332 120.995 120.570 0.156 0.000 2.202 22 I HA -0.297 3.883 4.170 0.017 0.000 0.242 22 I C 2.740 178.902 176.117 0.075 0.000 1.091 22 I CA 1.220 62.603 61.300 0.138 0.000 1.368 22 I CB -0.329 37.742 38.000 0.117 0.000 1.058 22 I HN 0.314 nan 8.210 nan 0.000 0.410 23 Q N 1.203 121.016 119.800 0.021 0.000 2.050 23 Q HA -0.231 4.119 4.340 0.017 0.000 0.202 23 Q C 2.198 178.178 176.000 -0.034 0.000 0.980 23 Q CA 1.523 57.317 55.803 -0.015 0.000 0.840 23 Q CB 0.123 28.839 28.738 -0.036 0.000 0.898 23 Q HN 0.282 nan 8.270 nan 0.000 0.424 24 K N -0.271 120.050 120.400 -0.132 0.000 2.057 24 K HA -0.084 4.246 4.320 0.017 0.000 0.207 24 K C 2.055 178.777 176.600 0.203 0.000 1.049 24 K CA 1.229 57.437 56.287 -0.132 0.000 0.931 24 K CB -0.667 31.409 32.500 -0.707 0.000 0.714 24 K HN 0.413 nan 8.250 nan 0.000 0.440 25 G N 1.177 110.103 108.800 0.209 0.000 2.418 25 G HA2 -0.227 3.743 3.960 0.017 0.000 0.217 25 G HA3 -0.227 3.743 3.960 0.017 0.000 0.217 25 G C 1.707 176.794 174.900 0.311 0.000 1.158 25 G CA 1.147 46.485 45.100 0.396 0.000 0.771 25 G HN 0.377 nan 8.290 nan 0.000 0.545 26 A N 0.756 123.661 122.820 0.141 0.000 1.897 26 A HA 0.058 4.388 4.320 0.017 0.000 0.215 26 A C 2.152 179.728 177.584 -0.014 0.000 1.181 26 A CA 1.788 53.841 52.037 0.027 0.000 0.620 26 A CB -0.329 18.672 19.000 0.001 0.000 0.821 26 A HN 0.441 nan 8.150 nan 0.000 0.443 27 E N -0.927 119.283 120.200 0.018 0.000 2.077 27 E HA -0.254 4.106 4.350 0.017 0.000 0.193 27 E C 2.238 178.830 176.600 -0.013 0.000 0.989 27 E CA 1.429 57.823 56.400 -0.011 0.000 0.800 27 E CB -0.110 29.584 29.700 -0.011 0.000 0.746 27 E HN 0.665 nan 8.360 nan 0.000 0.452 28 Q N 0.798 120.634 119.800 0.059 0.000 2.079 28 Q HA -0.085 4.265 4.340 0.017 0.000 0.200 28 Q C 1.945 177.933 176.000 -0.020 0.000 0.974 28 Q CA 1.705 57.526 55.803 0.030 0.000 0.840 28 Q CB -0.296 28.438 28.738 -0.006 0.000 0.898 28 Q HN 0.236 nan 8.270 nan 0.000 0.430 29 A N 0.398 123.091 122.820 -0.211 0.000 1.908 29 A HA -0.101 4.229 4.320 0.017 0.000 0.218 29 A C 2.302 179.688 177.584 -0.331 0.000 1.181 29 A CA 1.991 53.611 52.037 -0.696 0.000 0.627 29 A CB -1.256 17.138 19.000 -1.010 0.000 0.818 29 A HN 0.521 nan 8.150 nan 0.000 0.445 30 A N -0.291 122.403 122.820 -0.209 0.000 1.883 30 A HA -0.203 4.127 4.320 0.017 0.000 0.217 30 A C 2.147 179.665 177.584 -0.111 0.000 1.186 30 A CA 2.118 54.066 52.037 -0.149 0.000 0.624 30 A CB -0.498 18.434 19.000 -0.113 0.000 0.822 30 A HN 0.568 nan 8.150 nan 0.000 0.444 31 K N -0.564 119.783 120.400 -0.088 0.000 2.026 31 K HA -0.213 4.117 4.320 0.017 0.000 0.208 31 K C 1.420 177.985 176.600 -0.059 0.000 1.048 31 K CA 1.805 58.053 56.287 -0.064 0.000 0.929 31 K CB -0.224 32.242 32.500 -0.056 0.000 0.713 31 K HN 0.406 nan 8.250 nan 0.000 0.439 32 D N 0.666 121.032 120.400 -0.058 0.000 2.097 32 D HA -0.151 4.499 4.640 0.017 0.000 0.195 32 D C 1.949 178.221 176.300 -0.047 0.000 0.989 32 D CA 1.174 55.157 54.000 -0.029 0.000 0.827 32 D CB -0.176 40.647 40.800 0.038 0.000 0.966 32 D HN 0.288 nan 8.370 nan 0.000 0.456 33 I N 1.047 121.564 120.570 -0.089 0.000 2.226 33 I HA -0.250 3.930 4.170 0.017 0.000 0.245 33 I C 1.983 178.059 176.117 -0.068 0.000 1.100 33 I CA 0.759 62.007 61.300 -0.087 0.000 1.374 33 I CB -0.207 37.714 38.000 -0.131 0.000 1.057 33 I HN -0.078 nan 8.210 nan 0.000 0.413 34 N N 1.223 119.882 118.700 -0.069 0.000 2.069 34 N HA -0.168 4.582 4.740 0.017 0.000 0.191 34 N C 1.875 177.362 175.510 -0.039 0.000 1.031 34 N CA 1.739 54.758 53.050 -0.053 0.000 0.852 34 N CB -0.478 37.977 38.487 -0.052 0.000 1.018 34 N HN 0.366 nan 8.380 nan 0.000 0.423 35 A N 0.295 123.094 122.820 -0.035 0.000 2.070 35 A HA 0.084 4.414 4.320 0.017 0.000 0.220 35 A C 1.992 179.564 177.584 -0.021 0.000 1.159 35 A CA 1.653 53.675 52.037 -0.026 0.000 0.656 35 A CB -0.447 18.540 19.000 -0.023 0.000 0.800 35 A HN 0.314 nan 8.150 nan 0.000 0.453 36 A N -2.192 120.613 122.820 -0.024 0.000 2.275 36 A HA 0.458 4.788 4.320 0.017 0.000 0.212 36 A C 1.524 179.095 177.584 -0.021 0.000 1.201 36 A CA 1.092 53.118 52.037 -0.019 0.000 0.843 36 A CB -0.527 18.463 19.000 -0.016 0.000 0.873 36 A HN 1.713 nan 8.150 nan 0.000 0.492 37 G N -2.798 105.987 108.800 -0.026 0.000 2.205 37 G HA2 0.334 4.304 3.960 0.017 0.000 0.180 37 G HA3 0.334 4.304 3.960 0.017 0.000 0.180 37 G C 1.274 176.154 174.900 -0.032 0.000 1.004 37 G CA 0.366 45.451 45.100 -0.025 0.000 0.670 37 G HN 2.260 nan 8.290 nan 0.000 0.496 38 G N -0.585 108.189 108.800 -0.043 0.000 2.632 38 G HA2 0.004 3.974 3.960 0.017 0.000 0.224 38 G HA3 0.004 3.974 3.960 0.017 0.000 0.224 38 G C -0.162 174.699 174.900 -0.065 0.000 1.341 38 G CA -0.200 44.866 45.100 -0.056 0.000 0.880 38 G HN 1.211 nan 8.290 nan 0.000 0.566 39 I N 1.500 122.025 120.570 -0.077 0.000 2.304 39 I HA 0.273 4.453 4.170 0.017 0.000 0.291 39 I C 0.374 176.457 176.117 -0.058 0.000 1.018 39 I CA -0.420 60.827 61.300 -0.088 0.000 1.260 39 I CB 1.072 38.990 38.000 -0.135 0.000 1.390 39 I HN 0.542 nan 8.210 nan 0.000 0.475 40 N N 5.479 124.152 118.700 -0.045 0.000 2.727 40 N HA -0.211 4.539 4.740 0.017 0.000 0.249 40 N C 0.919 176.417 175.510 -0.020 0.000 1.048 40 N CA 1.324 54.359 53.050 -0.026 0.000 0.714 40 N CB -1.021 37.454 38.487 -0.020 0.000 0.959 40 N HN 1.136 nan 8.380 nan 0.000 0.544 41 G N -1.502 107.284 108.800 -0.023 0.000 2.199 41 G HA2 -0.321 3.649 3.960 0.017 0.000 0.254 41 G HA3 -0.321 3.649 3.960 0.017 0.000 0.254 41 G C -0.203 174.685 174.900 -0.020 0.000 0.982 41 G CA 0.583 45.672 45.100 -0.018 0.000 0.632 41 G HN 0.556 nan 8.290 nan 0.000 0.529 42 E N 0.842 121.028 120.200 -0.024 0.000 2.179 42 E HA 0.460 4.820 4.350 0.017 0.000 0.275 42 E C -0.064 176.516 176.600 -0.033 0.000 0.945 42 E CA -0.807 55.580 56.400 -0.022 0.000 0.792 42 E CB 1.043 30.735 29.700 -0.014 0.000 1.125 42 E HN 0.219 nan 8.360 nan 0.000 0.397 43 Q N 1.595 121.377 119.800 -0.029 0.000 2.340 43 Q HA 0.260 4.610 4.340 0.017 0.000 0.249 43 Q C 0.076 176.051 176.000 -0.042 0.000 0.957 43 Q CA 0.053 55.834 55.803 -0.037 0.000 0.882 43 Q CB 1.074 29.794 28.738 -0.030 0.000 1.235 43 Q HN 0.502 nan 8.270 nan 0.000 0.439 44 I N 1.898 122.433 120.570 -0.057 0.000 2.395 44 I HA 0.107 4.287 4.170 0.017 0.000 0.289 44 I C 0.350 176.436 176.117 -0.051 0.000 1.023 44 I CA -0.434 60.828 61.300 -0.064 0.000 1.350 44 I CB 0.644 38.587 38.000 -0.095 0.000 1.409 44 I HN 0.252 nan 8.210 nan 0.000 0.507 45 K N 7.530 127.905 120.400 -0.042 0.000 2.307 45 K HA 0.444 4.774 4.320 0.017 0.000 0.263 45 K C -1.029 175.541 176.600 -0.050 0.000 0.973 45 K CA -0.382 55.883 56.287 -0.037 0.000 0.846 45 K CB 0.706 33.192 32.500 -0.023 0.000 1.100 45 K HN 0.365 nan 8.250 nan 0.000 0.438 46 I N 5.935 126.474 120.570 -0.052 0.000 2.395 46 I HA 0.240 4.420 4.170 0.017 0.000 0.289 46 I C 0.050 176.135 176.117 -0.053 0.000 1.023 46 I CA -0.712 60.549 61.300 -0.066 0.000 1.350 46 I CB 1.102 39.067 38.000 -0.059 0.000 1.409 46 I HN 0.549 nan 8.210 nan 0.000 0.507 47 V N 5.755 125.617 119.914 -0.086 0.000 2.769 47 V HA 0.682 4.812 4.120 0.017 0.000 0.312 47 V C -0.589 175.497 176.094 -0.013 0.000 1.061 47 V CA -0.858 61.421 62.300 -0.035 0.000 0.931 47 V CB 2.270 34.077 31.823 -0.025 0.000 1.010 47 V HN 0.509 nan 8.190 nan 0.000 0.433 48 L N 3.128 124.420 121.223 0.114 0.000 2.342 48 L HA 0.954 5.304 4.340 0.017 0.000 0.271 48 L C 0.429 177.511 176.870 0.353 0.000 1.008 48 L CA -0.419 54.526 54.840 0.175 0.000 0.818 48 L CB 2.131 44.249 42.059 0.098 0.000 1.296 48 L HN 1.006 nan 8.230 nan 0.000 0.427 49 G N 0.034 109.079 108.800 0.409 0.000 2.732 49 G HA2 0.400 4.370 3.960 0.017 0.000 0.295 49 G HA3 0.400 4.370 3.960 0.017 0.000 0.295 49 G C -1.939 173.046 174.900 0.140 0.000 1.456 49 G CA -0.257 44.976 45.100 0.222 0.000 1.050 49 G HN 0.472 nan 8.290 nan 0.000 0.525 50 D N 1.625 122.072 120.400 0.078 0.000 2.359 50 D HA 0.250 4.900 4.640 0.017 0.000 0.230 50 D C 0.818 177.162 176.300 0.073 0.000 1.118 50 D CA -0.658 53.389 54.000 0.079 0.000 0.844 50 D CB 1.589 42.423 40.800 0.057 0.000 1.059 50 D HN 0.404 nan 8.370 nan 0.000 0.493 51 D N 1.943 122.415 120.400 0.120 0.000 2.349 51 D HA -0.081 4.569 4.640 0.017 0.000 0.215 51 D C 1.047 177.394 176.300 0.079 0.000 1.016 51 D CA -0.008 54.057 54.000 0.109 0.000 0.870 51 D CB -0.113 40.801 40.800 0.191 0.000 0.917 51 D HN 0.154 nan 8.370 nan 0.000 0.524 52 V N -0.562 119.401 119.914 0.082 0.000 3.883 52 V HA -0.347 3.784 4.120 0.017 0.000 0.217 52 V C 0.767 176.911 176.094 0.083 0.000 0.472 52 V CA 0.664 63.007 62.300 0.071 0.000 0.955 52 V CB -3.097 28.756 31.823 0.049 0.000 1.038 52 V HN 0.356 nan 8.190 nan 0.000 1.215 53 S N -0.815 114.950 115.700 0.109 0.000 3.533 53 S HA -0.232 4.248 4.470 0.017 0.000 0.347 53 S C 0.279 174.923 174.600 0.072 0.000 1.101 53 S CA 1.470 59.741 58.200 0.118 0.000 1.009 53 S CB -0.715 62.577 63.200 0.152 0.000 0.916 53 S HN 1.118 nan 8.310 nan 0.000 0.496 54 D N -0.270 120.159 120.400 0.047 0.000 2.471 54 D HA 0.433 5.083 4.640 0.017 0.000 0.245 54 D C -1.551 174.746 176.300 -0.005 0.000 1.116 54 D CA -2.376 51.638 54.000 0.022 0.000 0.853 54 D CB 1.626 42.438 40.800 0.020 0.000 1.123 54 D HN -0.078 nan 8.370 nan 0.000 0.540 55 P HA -0.164 nan 4.420 nan 0.000 0.216 55 P C 0.933 178.200 177.300 -0.056 0.000 1.150 55 P CA 1.523 64.594 63.100 -0.048 0.000 0.843 55 P CB 0.369 32.047 31.700 -0.037 0.000 0.787 56 K N -0.377 120.001 120.400 -0.036 0.000 2.057 56 K HA -0.158 4.173 4.320 0.017 0.000 0.207 56 K C 2.243 178.817 176.600 -0.043 0.000 1.049 56 K CA 1.304 57.568 56.287 -0.038 0.000 0.931 56 K CB -0.440 32.046 32.500 -0.023 0.000 0.714 56 K HN 0.303 nan 8.250 nan 0.000 0.440 57 Q N 0.056 119.837 119.800 -0.031 0.000 2.172 57 Q HA -0.042 4.308 4.340 0.017 0.000 0.200 57 Q C 2.350 178.321 176.000 -0.048 0.000 0.964 57 Q CA 1.090 56.875 55.803 -0.030 0.000 0.855 57 Q CB -0.126 28.608 28.738 -0.007 0.000 0.918 57 Q HN 0.476 nan 8.270 nan 0.000 0.444 58 G N 1.629 110.394 108.800 -0.060 0.000 2.442 58 G HA2 -0.224 3.746 3.960 0.017 0.000 0.219 58 G HA3 -0.224 3.746 3.960 0.017 0.000 0.219 58 G C 1.426 176.234 174.900 -0.152 0.000 1.141 58 G CA 0.482 45.515 45.100 -0.112 0.000 0.763 58 G HN 0.171 nan 8.290 nan 0.000 0.554 59 I N 1.313 121.802 120.570 -0.135 0.000 2.315 59 I HA -0.081 4.099 4.170 0.017 0.000 0.248 59 I C 2.855 178.903 176.117 -0.114 0.000 1.117 59 I CA 1.061 62.278 61.300 -0.137 0.000 1.404 59 I CB -0.928 37.007 38.000 -0.108 0.000 1.071 59 I HN 0.111 nan 8.210 nan 0.000 0.419 60 S N 0.626 116.271 115.700 -0.092 0.000 2.368 60 S HA -0.117 4.363 4.470 0.017 0.000 0.225 60 S C 2.249 176.771 174.600 -0.129 0.000 1.030 60 S CA 1.005 59.155 58.200 -0.084 0.000 0.999 60 S CB -0.298 62.867 63.200 -0.059 0.000 0.844 60 S HN 0.231 nan 8.310 nan 0.000 0.459 61 V N 2.067 121.873 119.914 -0.179 0.000 2.287 61 V HA -0.249 3.881 4.120 0.017 0.000 0.248 61 V C 2.660 178.440 176.094 -0.522 0.000 1.053 61 V CA 1.802 63.872 62.300 -0.384 0.000 1.027 61 V CB -1.222 30.403 31.823 -0.330 0.000 0.646 61 V HN 0.551 nan 8.190 nan 0.000 0.447 62 A N 0.030 122.719 122.820 -0.219 0.000 1.908 62 A HA -0.257 4.073 4.320 0.017 0.000 0.218 62 A C 2.115 179.742 177.584 0.072 0.000 1.181 62 A CA 2.070 54.117 52.037 0.016 0.000 0.627 62 A CB -0.716 18.135 19.000 -0.248 0.000 0.818 62 A HN 0.631 nan 8.150 nan 0.000 0.445 63 N N -0.303 118.381 118.700 -0.026 0.000 2.069 63 N HA -0.192 4.559 4.740 0.017 0.000 0.191 63 N C 1.848 177.390 175.510 0.054 0.000 1.031 63 N CA 1.683 54.744 53.050 0.019 0.000 0.852 63 N CB -0.279 38.200 38.487 -0.014 0.000 1.018 63 N HN 0.648 nan 8.380 nan 0.000 0.423 64 K N 0.262 120.659 120.400 -0.004 0.000 2.063 64 K HA -0.137 4.193 4.320 0.017 0.000 0.208 64 K C 1.829 178.555 176.600 0.210 0.000 1.048 64 K CA 1.137 57.452 56.287 0.046 0.000 0.928 64 K CB -0.114 32.366 32.500 -0.033 0.000 0.713 64 K HN -0.038 nan 8.250 nan 0.000 0.442 65 F N 0.953 120.976 119.950 0.123 0.000 2.102 65 F HA -0.178 4.359 4.527 0.017 0.000 0.298 65 F C 2.397 178.260 175.800 0.106 0.000 1.105 65 F CA 0.677 58.749 58.000 0.121 0.000 1.239 65 F CB -1.122 37.989 39.000 0.185 0.000 0.991 65 F HN -0.159 nan 8.300 nan 0.000 0.474 66 V N 0.282 120.396 119.914 0.334 0.000 2.287 66 V HA -0.316 3.814 4.120 0.017 0.000 0.248 66 V C 2.674 178.852 176.094 0.141 0.000 1.053 66 V CA 1.878 64.304 62.300 0.210 0.000 1.027 66 V CB -1.535 30.393 31.823 0.174 0.000 0.646 66 V HN 0.346 nan 8.190 nan 0.000 0.447 67 A N -0.432 122.464 122.820 0.128 0.000 1.978 67 A HA -0.236 4.094 4.320 0.017 0.000 0.220 67 A C 1.781 179.418 177.584 0.088 0.000 1.170 67 A CA 2.013 54.104 52.037 0.090 0.000 0.636 67 A CB -0.497 18.548 19.000 0.075 0.000 0.810 67 A HN 0.549 nan 8.150 nan 0.000 0.448 68 D N -1.384 119.086 120.400 0.117 0.000 2.328 68 D HA 0.300 4.950 4.640 0.017 0.000 0.226 68 D C 1.284 177.624 176.300 0.066 0.000 1.066 68 D CA 0.993 55.051 54.000 0.097 0.000 0.861 68 D CB -0.022 40.857 40.800 0.132 0.000 0.912 68 D HN 0.548 nan 8.370 nan 0.000 0.521 69 G N 0.399 109.237 108.800 0.064 0.000 2.147 69 G HA2 -0.296 3.674 3.960 0.017 0.000 0.244 69 G HA3 -0.296 3.674 3.960 0.017 0.000 0.244 69 G C 0.487 175.394 174.900 0.012 0.000 1.005 69 G CA 0.188 45.309 45.100 0.036 0.000 0.713 69 G HN 0.290 nan 8.290 nan 0.000 0.515 70 V N 0.508 120.429 119.914 0.012 0.000 2.720 70 V HA 0.114 4.244 4.120 0.017 0.000 0.307 70 V C 1.524 177.564 176.094 -0.089 0.000 1.071 70 V CA 1.056 63.319 62.300 -0.062 0.000 1.199 70 V CB 1.203 32.950 31.823 -0.128 0.000 0.900 70 V HN 0.353 nan 8.190 nan 0.000 0.494 71 K N 3.253 123.571 120.400 -0.137 0.000 2.350 71 K HA 0.294 4.624 4.320 0.017 0.000 0.196 71 K C -0.241 175.941 176.600 -0.697 0.000 1.084 71 K CA 0.692 56.770 56.287 -0.349 0.000 0.967 71 K CB 0.554 32.868 32.500 -0.310 0.000 0.950 71 K HN 0.529 nan 8.250 nan 0.000 0.512 72 F N 0.147 120.006 119.950 -0.153 0.000 2.578 72 F HA 0.366 4.901 4.527 0.013 0.000 0.311 72 F C -0.383 175.242 175.800 -0.292 0.000 1.094 72 F CA -1.181 56.706 58.000 -0.189 0.000 0.923 72 F CB 1.994 40.897 39.000 -0.161 0.000 1.230 72 F HN -0.466 nan 8.300 nan 0.000 0.450 73 V N 3.431 123.249 119.914 -0.160 0.000 2.444 73 V HA 0.412 4.542 4.120 0.017 0.000 0.294 73 V C -0.667 175.360 176.094 -0.113 0.000 1.022 73 V CA -0.874 61.262 62.300 -0.273 0.000 0.850 73 V CB 1.855 33.376 31.823 -0.503 0.000 0.992 73 V HN 0.523 nan 8.190 nan 0.000 0.426 74 V N 5.190 125.037 119.914 -0.111 0.000 2.368 74 V HA 0.888 5.018 4.120 0.017 0.000 0.266 74 V C 0.755 176.814 176.094 -0.059 0.000 1.045 74 V CA 0.861 63.134 62.300 -0.044 0.000 0.899 74 V CB 0.336 32.138 31.823 -0.035 0.000 1.006 74 V HN 1.211 nan 8.190 nan 0.000 0.470 75 G N 3.979 112.771 108.800 -0.013 0.000 2.359 75 G HA2 0.123 4.093 3.960 0.017 0.000 0.293 75 G HA3 0.123 4.093 3.960 0.017 0.000 0.293 75 G C -0.891 174.076 174.900 0.112 0.000 1.300 75 G CA -0.816 44.261 45.100 -0.038 0.000 0.888 75 G HN 0.553 nan 8.290 nan 0.000 0.541 76 H N -1.488 117.606 119.070 0.041 0.000 2.816 76 H HA 0.520 5.086 4.556 0.016 0.000 0.250 76 H C 0.965 176.290 175.328 -0.004 0.000 1.562 76 H CA 0.179 56.269 56.048 0.071 0.000 1.630 76 H CB 1.037 30.862 29.762 0.104 0.000 1.618 76 H HN 0.295 nan 8.280 nan 0.000 0.912 77 F N 0.470 120.417 119.950 -0.004 0.000 2.243 77 F HA 0.107 4.644 4.527 0.017 0.000 0.287 77 F C 0.642 176.281 175.800 -0.269 0.000 1.067 77 F CA 0.111 57.991 58.000 -0.201 0.000 1.304 77 F CB 0.140 39.043 39.000 -0.162 0.000 1.087 77 F HN 0.278 nan 8.300 nan 0.000 0.513 78 N N 1.062 119.648 118.700 -0.190 0.000 2.514 78 N HA 0.026 4.776 4.740 0.017 0.000 0.277 78 N C 0.883 176.245 175.510 -0.247 0.000 1.126 78 N CA 0.280 53.145 53.050 -0.309 0.000 0.978 78 N CB 1.686 40.139 38.487 -0.057 0.000 1.106 78 N HN 0.143 nan 8.380 nan 0.000 0.461 79 S N 1.832 117.369 115.700 -0.272 0.000 2.382 79 S HA -0.106 4.374 4.470 0.017 0.000 0.228 79 S C 1.915 176.476 174.600 -0.065 0.000 1.027 79 S CA 1.368 59.473 58.200 -0.158 0.000 0.991 79 S CB -0.232 62.922 63.200 -0.076 0.000 0.823 79 S HN 0.820 nan 8.310 nan 0.000 0.469 80 G N 0.483 109.253 108.800 -0.049 0.000 2.471 80 G HA2 -0.068 3.902 3.960 0.017 0.000 0.219 80 G HA3 -0.068 3.902 3.960 0.017 0.000 0.219 80 G C 1.286 176.159 174.900 -0.045 0.000 1.125 80 G CA 0.700 45.785 45.100 -0.025 0.000 0.775 80 G HN 0.436 nan 8.290 nan 0.000 0.548 81 V N 0.533 120.405 119.914 -0.069 0.000 2.426 81 V HA -0.068 4.062 4.120 0.017 0.000 0.242 81 V C 2.962 178.951 176.094 -0.176 0.000 1.036 81 V CA 1.837 64.060 62.300 -0.128 0.000 1.044 81 V CB -0.235 31.520 31.823 -0.113 0.000 0.688 81 V HN 0.318 nan 8.190 nan 0.000 0.462 82 S N 0.250 115.888 115.700 -0.103 0.000 2.382 82 S HA -0.118 4.362 4.470 0.017 0.000 0.228 82 S C 1.874 176.593 174.600 0.200 0.000 1.027 82 S CA 1.593 59.805 58.200 0.020 0.000 0.991 82 S CB -0.309 62.803 63.200 -0.148 0.000 0.823 82 S HN 0.460 nan 8.310 nan 0.000 0.469 83 I N 1.658 122.319 120.570 0.151 0.000 2.163 83 I HA -0.101 4.079 4.170 0.017 0.000 0.240 83 I C -0.939 175.201 176.117 0.037 0.000 1.081 83 I CA 1.037 62.442 61.300 0.175 0.000 1.353 83 I CB -1.203 36.867 38.000 0.117 0.000 1.054 83 I HN 0.193 nan 8.210 nan 0.000 0.407 84 P HA -0.117 nan 4.420 nan 0.000 0.217 84 P C 1.428 178.639 177.300 -0.149 0.000 1.150 84 P CA 1.624 64.677 63.100 -0.080 0.000 0.832 84 P CB -0.048 31.600 31.700 -0.086 0.000 0.787 85 A N 0.450 123.150 122.820 -0.200 0.000 1.933 85 A HA -0.194 4.136 4.320 0.017 0.000 0.218 85 A C 2.368 179.664 177.584 -0.480 0.000 1.175 85 A CA 2.294 54.094 52.037 -0.396 0.000 0.628 85 A CB -1.698 17.054 19.000 -0.413 0.000 0.814 85 A HN 0.347 nan 8.150 nan 0.000 0.444 86 S N -0.023 115.625 115.700 -0.086 0.000 2.419 86 S HA -0.188 4.292 4.470 0.017 0.000 0.233 86 S C 1.559 176.099 174.600 -0.100 0.000 1.016 86 S CA 1.388 59.611 58.200 0.038 0.000 0.974 86 S CB -0.453 62.776 63.200 0.048 0.000 0.786 86 S HN 0.697 nan 8.310 nan 0.000 0.492 87 E N 0.859 120.978 120.200 -0.134 0.000 2.107 87 E HA -0.032 4.328 4.350 0.017 0.000 0.191 87 E C 2.157 178.699 176.600 -0.096 0.000 0.982 87 E CA 1.076 57.414 56.400 -0.102 0.000 0.809 87 E CB -0.345 29.306 29.700 -0.082 0.000 0.756 87 E HN 0.420 nan 8.360 nan 0.000 0.459 88 V N 1.065 120.866 119.914 -0.188 0.000 2.287 88 V HA -0.298 3.832 4.120 0.017 0.000 0.248 88 V C 1.993 178.062 176.094 -0.041 0.000 1.053 88 V CA 1.889 64.089 62.300 -0.167 0.000 1.027 88 V CB -0.804 30.845 31.823 -0.291 0.000 0.646 88 V HN 0.328 nan 8.190 nan 0.000 0.447 89 Y N 0.403 120.729 120.300 0.044 0.000 2.181 89 Y HA -0.194 4.366 4.550 0.016 0.000 0.288 89 Y C 2.593 178.503 175.900 0.017 0.000 1.146 89 Y CA 0.830 58.952 58.100 0.037 0.000 1.164 89 Y CB -0.545 37.927 38.460 0.020 0.000 0.982 89 Y HN 0.238 nan 8.280 nan 0.000 0.515 90 A N 0.449 123.315 122.820 0.077 0.000 1.972 90 A HA -0.185 4.145 4.320 0.017 0.000 0.219 90 A C 1.737 179.519 177.584 0.330 0.000 1.169 90 A CA 1.650 53.715 52.037 0.046 0.000 0.635 90 A CB -0.465 18.475 19.000 -0.101 0.000 0.810 90 A HN 0.532 nan 8.150 nan 0.000 0.446 91 E N -0.997 119.318 120.200 0.192 0.000 2.479 91 E HA 0.044 4.404 4.350 0.017 0.000 0.193 91 E C -0.221 176.474 176.600 0.158 0.000 1.049 91 E CA 0.156 56.653 56.400 0.163 0.000 0.870 91 E CB 0.086 29.836 29.700 0.083 0.000 0.944 91 E HN 0.687 nan 8.360 nan 0.000 0.492 92 N N -0.709 118.114 118.700 0.205 0.000 2.387 92 N HA 0.147 4.897 4.740 0.017 0.000 0.259 92 N C -0.026 175.602 175.510 0.195 0.000 1.369 92 N CA 0.204 53.355 53.050 0.169 0.000 0.867 92 N CB 1.919 40.497 38.487 0.152 0.000 1.341 92 N HN 0.111 nan 8.380 nan 0.000 0.495 93 G N 0.956 109.936 108.800 0.300 0.000 2.176 93 G HA2 -0.271 3.699 3.960 0.017 0.000 0.252 93 G HA3 -0.271 3.699 3.960 0.017 0.000 0.252 93 G C -0.211 174.862 174.900 0.289 0.000 1.024 93 G CA 0.023 45.298 45.100 0.291 0.000 0.755 93 G HN 0.332 nan 8.290 nan 0.000 0.507 94 I N 0.252 120.994 120.570 0.287 0.000 2.406 94 I HA 0.450 4.630 4.170 0.017 0.000 0.290 94 I C 0.480 176.524 176.117 -0.121 0.000 0.999 94 I CA -0.953 60.358 61.300 0.020 0.000 1.124 94 I CB 1.836 39.835 38.000 -0.002 0.000 1.289 94 I HN 0.125 nan 8.210 nan 0.000 0.441 95 L N 6.724 127.822 121.223 -0.208 0.000 2.305 95 L HA 0.363 4.713 4.340 0.017 0.000 0.281 95 L C -0.043 176.783 176.870 -0.073 0.000 1.085 95 L CA -0.038 54.705 54.840 -0.162 0.000 0.813 95 L CB 0.815 42.897 42.059 0.038 0.000 1.157 95 L HN 0.655 nan 8.230 nan 0.000 0.436 96 E N 6.069 126.270 120.200 0.002 0.000 2.129 96 E HA 0.302 4.662 4.350 0.017 0.000 0.268 96 E C -1.346 175.417 176.600 0.272 0.000 0.900 96 E CA -0.661 55.807 56.400 0.113 0.000 0.755 96 E CB 1.723 31.580 29.700 0.262 0.000 1.117 96 E HN 0.677 nan 8.360 nan 0.000 0.410 97 I N 4.498 125.191 120.570 0.204 0.000 2.359 97 I HA 0.217 4.397 4.170 0.017 0.000 0.284 97 I C -0.413 175.817 176.117 0.188 0.000 1.018 97 I CA -0.223 61.223 61.300 0.244 0.000 1.173 97 I CB 1.449 39.525 38.000 0.126 0.000 1.326 97 I HN 0.428 nan 8.210 nan 0.000 0.462 98 T N 8.358 123.023 114.554 0.184 0.000 2.856 98 T HA 0.432 4.792 4.350 0.017 0.000 0.292 98 T C -1.729 173.016 174.700 0.076 0.000 0.980 98 T CA -1.690 60.423 62.100 0.022 0.000 1.091 98 T CB 1.257 69.953 68.868 -0.287 0.000 0.936 98 T HN 0.498 nan 8.240 nan 0.000 0.503 99 P HA 0.320 nan 4.420 nan 0.000 0.261 99 P C 0.181 177.507 177.300 0.044 0.000 1.268 99 P CA 0.065 63.276 63.100 0.184 0.000 0.833 99 P CB 0.437 32.289 31.700 0.253 0.000 1.231 100 A N -0.993 121.696 122.820 -0.218 0.000 2.533 100 A HA 0.550 4.880 4.320 0.017 0.000 0.180 100 A C 0.999 178.227 177.584 -0.592 0.000 1.566 100 A CA 0.308 51.973 52.037 -0.620 0.000 1.153 100 A CB -0.345 18.031 19.000 -1.040 0.000 1.462 100 A HN 0.145 nan 8.150 nan 0.000 0.523 101 A N 1.185 123.718 122.820 -0.478 0.000 2.404 101 A HA 0.504 4.834 4.320 0.017 0.000 0.273 101 A C 1.076 178.477 177.584 -0.306 0.000 1.144 101 A CA 0.755 52.493 52.037 -0.499 0.000 0.806 101 A CB -0.243 18.396 19.000 -0.601 0.000 1.080 101 A HN 0.807 nan 8.150 nan 0.000 0.509 102 T N -0.305 114.132 114.554 -0.196 0.000 3.010 102 T HA 0.098 4.458 4.350 0.017 0.000 0.257 102 T C 0.580 175.334 174.700 0.089 0.000 1.020 102 T CA -0.187 61.922 62.100 0.013 0.000 0.938 102 T CB -0.320 68.616 68.868 0.113 0.000 1.049 102 T HN 0.620 nan 8.240 nan 0.000 0.522 103 N N 2.779 121.520 118.700 0.069 0.000 2.483 103 N HA 0.079 4.829 4.740 0.017 0.000 0.264 103 N C -1.860 173.716 175.510 0.111 0.000 1.197 103 N CA -1.229 51.877 53.050 0.094 0.000 0.927 103 N CB 1.636 40.169 38.487 0.077 0.000 1.065 103 N HN -0.051 nan 8.380 nan 0.000 0.461 104 P HA -0.156 nan 4.420 nan 0.000 0.216 104 P C 1.474 178.830 177.300 0.093 0.000 1.150 104 P CA 0.794 63.949 63.100 0.092 0.000 0.843 104 P CB 0.282 32.017 31.700 0.057 0.000 0.787 105 V N -1.045 118.917 119.914 0.079 0.000 2.453 105 V HA -0.266 3.864 4.120 0.017 0.000 0.252 105 V C 2.104 178.247 176.094 0.080 0.000 1.068 105 V CA 1.675 64.011 62.300 0.060 0.000 1.070 105 V CB -1.389 30.461 31.823 0.045 0.000 0.664 105 V HN 0.051 nan 8.190 nan 0.000 0.461 106 F N 2.238 122.181 119.950 -0.012 0.000 2.154 106 F HA -0.237 4.302 4.527 0.019 0.000 0.301 106 F C 2.204 177.983 175.800 -0.035 0.000 1.087 106 F CA 2.049 60.038 58.000 -0.019 0.000 1.274 106 F CB -0.264 38.733 39.000 -0.005 0.000 1.009 106 F HN 0.334 nan 8.300 nan 0.000 0.485 107 T N -3.671 110.875 114.554 -0.013 0.000 3.129 107 T HA 0.209 4.569 4.350 0.017 0.000 0.267 107 T C 0.748 175.393 174.700 -0.091 0.000 1.018 107 T CA -0.180 61.844 62.100 -0.126 0.000 0.903 107 T CB 0.072 68.934 68.868 -0.010 0.000 1.067 107 T HN 0.149 nan 8.240 nan 0.000 0.549 108 E N 1.206 121.368 120.200 -0.062 0.000 2.651 108 E HA 0.271 4.632 4.350 0.017 0.000 0.208 108 E C 0.871 177.440 176.600 -0.051 0.000 0.997 108 E CA -0.085 56.292 56.400 -0.038 0.000 1.020 108 E CB 0.588 30.285 29.700 -0.005 0.000 1.052 108 E HN 0.498 nan 8.360 nan 0.000 0.465 109 R N -0.572 119.876 120.500 -0.087 0.000 2.437 109 R HA 0.169 4.519 4.340 0.017 0.000 0.257 109 R C 0.959 177.217 176.300 -0.070 0.000 0.927 109 R CA 0.448 56.502 56.100 -0.077 0.000 1.078 109 R CB 0.856 31.100 30.300 -0.094 0.000 1.161 109 R HN 0.150 nan 8.270 nan 0.000 0.529 110 G N 1.711 110.465 108.800 -0.077 0.000 2.176 110 G HA2 -0.272 3.698 3.960 0.017 0.000 0.252 110 G HA3 -0.272 3.698 3.960 0.017 0.000 0.252 110 G C -0.030 174.844 174.900 -0.043 0.000 1.024 110 G CA -0.105 44.966 45.100 -0.048 0.000 0.755 110 G HN 0.154 nan 8.290 nan 0.000 0.507 111 L N 0.345 121.497 121.223 -0.119 0.000 2.326 111 L HA 0.269 4.619 4.340 0.017 0.000 0.278 111 L C 2.060 178.827 176.870 -0.171 0.000 1.092 111 L CA -0.880 53.870 54.840 -0.150 0.000 0.810 111 L CB 0.507 42.391 42.059 -0.291 0.000 1.153 111 L HN 0.480 nan 8.230 nan 0.000 0.439 112 W N 3.149 124.401 121.300 -0.080 0.000 2.525 112 W HA -0.107 4.566 4.660 0.022 0.000 0.259 112 W C 0.987 177.487 176.519 -0.033 0.000 1.253 112 W CA 0.870 58.185 57.345 -0.051 0.000 1.262 112 W CB -0.564 28.895 29.460 -0.002 0.000 1.122 112 W HN 0.783 nan 8.180 nan 0.000 0.607 113 N N 1.590 119.716 118.700 -0.957 0.000 2.205 113 N HA -0.047 4.703 4.740 0.017 0.000 0.201 113 N C 0.054 175.313 175.510 -0.419 0.000 1.128 113 N CA 0.660 53.072 53.050 -1.063 0.000 0.867 113 N CB -0.629 36.746 38.487 -1.853 0.000 0.996 113 N HN -0.016 nan 8.380 nan 0.000 0.503 114 T N -0.983 113.237 114.554 -0.557 0.000 2.771 114 T HA 0.628 4.988 4.350 0.017 0.000 0.291 114 T C -0.571 173.796 174.700 -0.556 0.000 0.954 114 T CA -0.501 61.293 62.100 -0.509 0.000 1.045 114 T CB 0.360 68.670 68.868 -0.929 0.000 0.917 114 T HN 0.020 nan 8.240 nan 0.000 0.484 115 F N 0.888 120.901 119.950 0.105 0.000 2.629 115 F HA 0.719 5.251 4.527 0.009 0.000 0.316 115 F C 0.445 176.453 175.800 0.347 0.000 1.081 115 F CA -1.355 56.740 58.000 0.159 0.000 0.954 115 F CB 2.353 41.304 39.000 -0.081 0.000 1.337 115 F HN 0.510 nan 8.300 nan 0.000 0.474 116 R N -0.945 119.899 120.500 0.574 0.000 2.808 116 R HA 0.514 4.864 4.340 0.017 0.000 0.272 116 R C -0.355 176.237 176.300 0.486 0.000 0.995 116 R CA -0.717 55.642 56.100 0.432 0.000 0.917 116 R CB 1.706 32.191 30.300 0.309 0.000 1.217 116 R HN 0.729 nan 8.270 nan 0.000 0.471 117 T N -3.663 111.115 114.554 0.373 0.000 3.054 117 T HA 0.127 4.487 4.350 0.017 0.000 0.255 117 T C 1.014 175.940 174.700 0.376 0.000 1.035 117 T CA -0.286 62.023 62.100 0.348 0.000 0.941 117 T CB -0.536 68.532 68.868 0.332 0.000 1.026 117 T HN 0.677 nan 8.240 nan 0.000 0.533 118 C N 0.264 119.753 119.300 0.314 0.000 2.423 118 C HA 0.988 5.458 4.460 0.017 0.000 0.378 118 C C 1.432 176.510 174.990 0.146 0.000 1.244 118 C CA -0.812 58.349 59.018 0.238 0.000 1.978 118 C CB 0.730 28.549 27.740 0.132 0.000 2.252 118 C HN 0.408 nan 8.230 nan 0.000 0.526 119 G N 0.214 109.056 108.800 0.070 0.000 2.516 119 G HA2 0.661 4.631 3.960 0.017 0.000 0.276 119 G HA3 0.661 4.631 3.960 0.017 0.000 0.276 119 G C -0.570 174.485 174.900 0.260 0.000 1.390 119 G CA -0.832 44.338 45.100 0.117 0.000 1.050 119 G HN 1.130 nan 8.290 nan 0.000 0.519 120 R N -1.583 119.120 120.500 0.338 0.000 2.808 120 R HA 0.420 4.770 4.340 0.017 0.000 0.272 120 R C -0.900 175.528 176.300 0.215 0.000 0.995 120 R CA -0.859 55.387 56.100 0.242 0.000 0.917 120 R CB 1.572 31.976 30.300 0.174 0.000 1.217 120 R HN 0.277 nan 8.270 nan 0.000 0.471 121 D N 0.763 121.237 120.400 0.123 0.000 2.317 121 D HA -0.114 4.536 4.640 0.017 0.000 0.211 121 D C 0.774 177.073 176.300 -0.001 0.000 0.966 121 D CA 1.095 55.114 54.000 0.033 0.000 0.876 121 D CB 0.113 40.923 40.800 0.017 0.000 0.927 121 D HN 0.617 nan 8.370 nan 0.000 0.519 122 D N 0.992 121.413 120.400 0.034 0.000 2.144 122 D HA -0.192 4.458 4.640 0.017 0.000 0.200 122 D C 1.756 178.076 176.300 0.033 0.000 0.978 122 D CA 0.899 54.912 54.000 0.022 0.000 0.833 122 D CB -0.598 40.221 40.800 0.031 0.000 0.961 122 D HN 0.229 nan 8.370 nan 0.000 0.470 123 Q N 0.169 120.019 119.800 0.084 0.000 2.050 123 Q HA -0.172 4.178 4.340 0.017 0.000 0.202 123 Q C 2.408 178.437 176.000 0.049 0.000 0.980 123 Q CA 1.447 57.328 55.803 0.130 0.000 0.840 123 Q CB -0.249 28.649 28.738 0.266 0.000 0.898 123 Q HN 0.402 nan 8.270 nan 0.000 0.424 124 Q N 0.080 119.794 119.800 -0.143 0.000 2.084 124 Q HA -0.137 4.213 4.340 0.017 0.000 0.202 124 Q C 2.088 177.960 176.000 -0.213 0.000 0.978 124 Q CA 1.480 56.961 55.803 -0.535 0.000 0.844 124 Q CB -0.253 27.947 28.738 -0.897 0.000 0.898 124 Q HN 0.465 nan 8.270 nan 0.000 0.426 125 G N -0.446 108.279 108.800 -0.125 0.000 2.408 125 G HA2 -0.199 3.771 3.960 0.017 0.000 0.217 125 G HA3 -0.199 3.771 3.960 0.017 0.000 0.217 125 G C 1.267 176.130 174.900 -0.062 0.000 1.150 125 G CA 0.641 45.684 45.100 -0.095 0.000 0.776 125 G HN 0.521 nan 8.290 nan 0.000 0.542 126 G N 1.178 109.963 108.800 -0.025 0.000 2.421 126 G HA2 -0.169 3.801 3.960 0.017 0.000 0.216 126 G HA3 -0.169 3.801 3.960 0.017 0.000 0.216 126 G C 1.647 176.567 174.900 0.033 0.000 1.171 126 G CA 0.916 46.020 45.100 0.007 0.000 0.775 126 G HN 0.294 nan 8.290 nan 0.000 0.543 127 I N 1.871 122.470 120.570 0.047 0.000 2.163 127 I HA -0.090 4.091 4.170 0.017 0.000 0.240 127 I C 3.271 179.462 176.117 0.124 0.000 1.081 127 I CA 1.186 62.546 61.300 0.100 0.000 1.353 127 I CB -1.399 36.677 38.000 0.127 0.000 1.054 127 I HN 0.260 nan 8.210 nan 0.000 0.407 128 A N 0.882 123.745 122.820 0.072 0.000 1.902 128 A HA -0.093 4.237 4.320 0.017 0.000 0.217 128 A C 2.501 180.137 177.584 0.086 0.000 1.181 128 A CA 1.860 53.960 52.037 0.104 0.000 0.623 128 A CB -1.347 17.704 19.000 0.085 0.000 0.818 128 A HN 0.436 nan 8.150 nan 0.000 0.443 129 G N -0.449 108.346 108.800 -0.009 0.000 2.418 129 G HA2 -0.269 3.701 3.960 0.017 0.000 0.217 129 G HA3 -0.269 3.701 3.960 0.017 0.000 0.217 129 G C 1.653 176.589 174.900 0.060 0.000 1.158 129 G CA 1.238 46.327 45.100 -0.018 0.000 0.771 129 G HN 0.581 nan 8.290 nan 0.000 0.545 130 K N -0.870 119.578 120.400 0.080 0.000 2.057 130 K HA -0.118 4.212 4.320 0.017 0.000 0.207 130 K C 2.139 178.815 176.600 0.128 0.000 1.049 130 K CA 0.960 57.296 56.287 0.082 0.000 0.931 130 K CB -0.348 32.197 32.500 0.075 0.000 0.714 130 K HN 0.337 nan 8.250 nan 0.000 0.440 131 Y N 1.469 121.826 120.300 0.096 0.000 2.128 131 Y HA -0.227 4.333 4.550 0.017 0.000 0.284 131 Y C 1.726 177.722 175.900 0.160 0.000 1.154 131 Y CA 1.622 59.820 58.100 0.164 0.000 1.149 131 Y CB -0.132 38.416 38.460 0.148 0.000 0.976 131 Y HN 0.014 nan 8.280 nan 0.000 0.505 132 L N -0.761 120.694 121.223 0.385 0.000 2.042 132 L HA -0.287 4.063 4.340 0.017 0.000 0.210 132 L C 2.701 179.690 176.870 0.199 0.000 1.076 132 L CA 1.366 56.445 54.840 0.399 0.000 0.749 132 L CB -0.974 41.259 42.059 0.289 0.000 0.893 132 L HN 0.338 nan 8.230 nan 0.000 0.432 133 A N -0.542 122.333 122.820 0.090 0.000 1.929 133 A HA -0.178 4.152 4.320 0.017 0.000 0.216 133 A C 1.870 179.404 177.584 -0.083 0.000 1.176 133 A CA 1.629 53.677 52.037 0.019 0.000 0.628 133 A CB -0.372 18.633 19.000 0.008 0.000 0.816 133 A HN 0.325 nan 8.150 nan 0.000 0.444 134 D N -1.091 119.211 120.400 -0.164 0.000 2.183 134 D HA -0.069 4.581 4.640 0.017 0.000 0.203 134 D C 1.477 177.402 176.300 -0.626 0.000 0.969 134 D CA 1.161 54.938 54.000 -0.372 0.000 0.842 134 D CB -0.205 40.336 40.800 -0.432 0.000 0.957 134 D HN 0.650 nan 8.370 nan 0.000 0.484 135 H N -2.128 116.597 119.070 -0.574 0.000 2.855 135 H HA 0.163 4.729 4.556 0.017 0.000 0.259 135 H C 0.181 175.023 175.328 -0.809 0.000 0.972 135 H CA 0.256 55.793 56.048 -0.851 0.000 1.213 135 H CB 0.828 29.749 29.762 -1.401 0.000 1.451 135 H HN 0.077 nan 8.280 nan 0.000 0.484 136 F N 1.052 121.056 119.950 0.090 0.000 2.790 136 F HA 0.259 4.796 4.527 0.017 0.000 0.371 136 F C 1.609 177.440 175.800 0.051 0.000 1.293 136 F CA -0.764 57.288 58.000 0.087 0.000 1.205 136 F CB 0.304 39.381 39.000 0.129 0.000 1.047 136 F HN -0.128 nan 8.300 nan 0.000 0.510 137 K N 0.652 121.117 120.400 0.108 0.000 2.160 137 K HA -0.193 4.137 4.320 0.017 0.000 0.206 137 K C 0.439 177.088 176.600 0.080 0.000 1.047 137 K CA 2.165 58.491 56.287 0.065 0.000 0.930 137 K CB 0.063 32.565 32.500 0.004 0.000 0.720 137 K HN 0.189 nan 8.250 nan 0.000 0.450 138 D N 0.027 120.484 120.400 0.094 0.000 2.369 138 D HA 0.135 4.785 4.640 0.017 0.000 0.211 138 D C -0.157 176.196 176.300 0.087 0.000 1.077 138 D CA 0.116 54.161 54.000 0.075 0.000 0.842 138 D CB 0.674 41.509 40.800 0.058 0.000 0.947 138 D HN 0.302 nan 8.370 nan 0.000 0.509 139 A N 0.909 123.804 122.820 0.125 0.000 2.386 139 A HA 0.197 4.527 4.320 0.017 0.000 0.248 139 A C 0.432 178.057 177.584 0.069 0.000 1.082 139 A CA -0.112 51.985 52.037 0.100 0.000 0.789 139 A CB 0.518 19.588 19.000 0.117 0.000 1.025 139 A HN -0.093 nan 8.150 nan 0.000 0.490 140 K N 1.230 121.655 120.400 0.043 0.000 2.285 140 K HA 0.426 4.756 4.320 0.017 0.000 0.286 140 K C -1.105 175.513 176.600 0.031 0.000 1.072 140 K CA -0.161 56.148 56.287 0.037 0.000 0.913 140 K CB 1.040 33.556 32.500 0.027 0.000 1.067 140 K HN 0.402 nan 8.250 nan 0.000 0.479 141 V N 2.423 122.367 119.914 0.049 0.000 2.459 141 V HA 0.461 4.591 4.120 0.017 0.000 0.295 141 V C -0.164 175.972 176.094 0.069 0.000 1.029 141 V CA -1.006 61.328 62.300 0.058 0.000 0.874 141 V CB 1.549 33.423 31.823 0.085 0.000 0.985 141 V HN 0.830 nan 8.190 nan 0.000 0.438 142 A N 5.985 128.845 122.820 0.066 0.000 2.276 142 A HA 0.803 5.133 4.320 0.017 0.000 0.316 142 A C -0.510 177.144 177.584 0.115 0.000 1.229 142 A CA -0.466 51.617 52.037 0.076 0.000 0.851 142 A CB 0.321 19.346 19.000 0.041 0.000 1.165 142 A HN 0.797 nan 8.150 nan 0.000 0.513 143 I N 4.410 125.060 120.570 0.132 0.000 2.297 143 I HA 0.280 4.460 4.170 0.017 0.000 0.291 143 I C -0.654 175.469 176.117 0.010 0.000 1.033 143 I CA -0.204 61.188 61.300 0.152 0.000 1.253 143 I CB 0.698 38.824 38.000 0.211 0.000 1.396 143 I HN 0.416 nan 8.210 nan 0.000 0.476 144 I N 6.410 127.010 120.570 0.050 0.000 2.509 144 I HA 0.437 4.617 4.170 0.017 0.000 0.293 144 I C -0.357 175.722 176.117 -0.062 0.000 1.020 144 I CA -0.547 60.749 61.300 -0.007 0.000 1.088 144 I CB 1.630 39.720 38.000 0.150 0.000 1.267 144 I HN 0.657 nan 8.210 nan 0.000 0.430 145 H N 1.690 120.608 119.070 -0.253 0.000 2.949 145 H HA 0.538 5.105 4.556 0.017 0.000 0.356 145 H C -0.643 174.466 175.328 -0.364 0.000 1.212 145 H CA -0.851 54.884 56.048 -0.521 0.000 1.136 145 H CB 1.229 30.738 29.762 -0.422 0.000 1.869 145 H HN 0.464 nan 8.280 nan 0.000 0.556 146 D N -0.214 119.991 120.400 -0.326 0.000 2.388 146 D HA 0.072 4.722 4.640 0.017 0.000 0.221 146 D C -0.079 176.259 176.300 0.064 0.000 1.133 146 D CA -0.466 53.498 54.000 -0.060 0.000 0.831 146 D CB -0.156 40.637 40.800 -0.011 0.000 0.962 146 D HN 0.736 nan 8.370 nan 0.000 0.502 147 K N -0.921 119.618 120.400 0.231 0.000 3.407 147 K HA -0.176 4.154 4.320 0.017 0.000 0.312 147 K C 0.117 176.771 176.600 0.090 0.000 1.302 147 K CA 1.318 57.733 56.287 0.214 0.000 0.931 147 K CB -2.330 30.241 32.500 0.119 0.000 1.257 147 K HN 0.601 nan 8.250 nan 0.000 0.454 148 T N -3.586 110.994 114.554 0.044 0.000 2.936 148 T HA 0.423 4.783 4.350 0.017 0.000 0.282 148 T C -1.929 172.762 174.700 -0.015 0.000 1.003 148 T CA -1.969 60.144 62.100 0.021 0.000 1.005 148 T CB 1.815 70.708 68.868 0.042 0.000 1.097 148 T HN -0.337 nan 8.240 nan 0.000 0.532 149 P HA -0.113 nan 4.420 nan 0.000 0.215 149 P C 1.129 178.424 177.300 -0.008 0.000 1.157 149 P CA 0.968 64.064 63.100 -0.008 0.000 0.874 149 P CB -0.204 31.502 31.700 0.011 0.000 0.790 150 Y N 0.594 120.827 120.300 -0.112 0.000 2.114 150 Y HA -0.122 4.437 4.550 0.017 0.000 0.284 150 Y C 2.419 178.222 175.900 -0.162 0.000 1.143 150 Y CA 2.148 60.161 58.100 -0.145 0.000 1.135 150 Y CB -1.201 37.145 38.460 -0.191 0.000 0.980 150 Y HN -0.139 nan 8.280 nan 0.000 0.499 151 G N -0.631 107.936 108.800 -0.388 0.000 2.394 151 G HA2 -0.258 3.712 3.960 0.017 0.000 0.214 151 G HA3 -0.258 3.712 3.960 0.017 0.000 0.214 151 G C 1.591 176.212 174.900 -0.465 0.000 1.176 151 G CA 0.742 45.486 45.100 -0.593 0.000 0.786 151 G HN 0.505 nan 8.290 nan 0.000 0.533 152 Q N 0.069 119.667 119.800 -0.337 0.000 2.123 152 Q HA 0.042 4.393 4.340 0.017 0.000 0.199 152 Q C 2.624 178.436 176.000 -0.314 0.000 0.966 152 Q CA 1.295 56.812 55.803 -0.476 0.000 0.845 152 Q CB -0.449 27.963 28.738 -0.543 0.000 0.907 152 Q HN 0.382 nan 8.270 nan 0.000 0.439 153 G N 1.323 109.977 108.800 -0.243 0.000 2.446 153 G HA2 -0.286 3.684 3.960 0.017 0.000 0.217 153 G HA3 -0.286 3.684 3.960 0.017 0.000 0.217 153 G C 1.305 176.094 174.900 -0.185 0.000 1.168 153 G CA 0.971 45.968 45.100 -0.171 0.000 0.771 153 G HN 0.388 nan 8.290 nan 0.000 0.551 154 L N 1.406 122.451 121.223 -0.296 0.000 2.027 154 L HA 0.205 4.555 4.340 0.017 0.000 0.206 154 L C 3.083 179.882 176.870 -0.119 0.000 1.074 154 L CA 2.196 56.886 54.840 -0.250 0.000 0.745 154 L CB -0.907 40.876 42.059 -0.460 0.000 0.898 154 L HN 0.239 nan 8.230 nan 0.000 0.433 155 A N -0.742 122.008 122.820 -0.117 0.000 1.948 155 A HA -0.252 4.078 4.320 0.017 0.000 0.220 155 A C 2.004 179.586 177.584 -0.003 0.000 1.177 155 A CA 2.102 54.149 52.037 0.016 0.000 0.636 155 A CB -0.880 18.102 19.000 -0.030 0.000 0.815 155 A HN 0.562 nan 8.150 nan 0.000 0.449 156 D N -0.517 119.860 120.400 -0.039 0.000 2.123 156 D HA -0.082 4.568 4.640 0.017 0.000 0.200 156 D C 2.005 178.274 176.300 -0.053 0.000 0.976 156 D CA 1.031 55.021 54.000 -0.016 0.000 0.831 156 D CB -0.250 40.521 40.800 -0.048 0.000 0.974 156 D HN 0.430 nan 8.370 nan 0.000 0.469 157 E N 0.236 120.392 120.200 -0.073 0.000 2.077 157 E HA -0.099 4.261 4.350 0.017 0.000 0.193 157 E C 2.111 178.653 176.600 -0.096 0.000 0.989 157 E CA 0.940 57.297 56.400 -0.072 0.000 0.800 157 E CB -0.473 29.187 29.700 -0.067 0.000 0.746 157 E HN 0.248 nan 8.360 nan 0.000 0.452 158 T N 1.593 116.056 114.554 -0.152 0.000 2.746 158 T HA -0.152 4.208 4.350 0.017 0.000 0.267 158 T C 1.886 176.465 174.700 -0.201 0.000 1.039 158 T CA 1.548 63.491 62.100 -0.262 0.000 1.142 158 T CB -0.077 68.409 68.868 -0.638 0.000 0.866 158 T HN 0.171 nan 8.240 nan 0.000 0.444 159 K N 1.314 121.634 120.400 -0.133 0.000 2.032 159 K HA -0.200 4.130 4.320 0.017 0.000 0.209 159 K C 2.370 178.936 176.600 -0.056 0.000 1.048 159 K CA 1.613 57.865 56.287 -0.059 0.000 0.927 159 K CB -0.167 32.341 32.500 0.013 0.000 0.712 159 K HN 0.219 nan 8.250 nan 0.000 0.441 160 K N 0.047 120.412 120.400 -0.058 0.000 2.032 160 K HA -0.159 4.171 4.320 0.017 0.000 0.209 160 K C 2.015 178.591 176.600 -0.040 0.000 1.048 160 K CA 1.421 57.679 56.287 -0.048 0.000 0.927 160 K CB -0.234 32.239 32.500 -0.045 0.000 0.712 160 K HN 0.257 nan 8.250 nan 0.000 0.441 161 A N 0.968 123.761 122.820 -0.046 0.000 1.898 161 A HA -0.057 4.273 4.320 0.017 0.000 0.216 161 A C 2.332 179.902 177.584 -0.024 0.000 1.181 161 A CA 1.780 53.799 52.037 -0.030 0.000 0.620 161 A CB -0.782 18.200 19.000 -0.030 0.000 0.819 161 A HN 0.501 nan 8.150 nan 0.000 0.442 162 A N 0.429 123.227 122.820 -0.038 0.000 1.877 162 A HA -0.210 4.120 4.320 0.017 0.000 0.216 162 A C 1.918 179.499 177.584 -0.005 0.000 1.186 162 A CA 1.892 53.920 52.037 -0.016 0.000 0.620 162 A CB -0.689 18.294 19.000 -0.029 0.000 0.822 162 A HN 0.535 nan 8.150 nan 0.000 0.443 163 N N 0.597 119.288 118.700 -0.014 0.000 2.104 163 N HA -0.129 4.622 4.740 0.017 0.000 0.190 163 N C 1.813 177.317 175.510 -0.009 0.000 1.024 163 N CA 1.721 54.764 53.050 -0.010 0.000 0.853 163 N CB -0.648 37.827 38.487 -0.020 0.000 1.008 163 N HN 0.477 nan 8.380 nan 0.000 0.424 164 A N 0.380 123.193 122.820 -0.012 0.000 1.969 164 A HA 0.132 4.462 4.320 0.017 0.000 0.218 164 A C 1.965 179.546 177.584 -0.006 0.000 1.169 164 A CA 1.588 53.619 52.037 -0.010 0.000 0.635 164 A CB -0.447 18.547 19.000 -0.010 0.000 0.810 164 A HN 0.303 nan 8.150 nan 0.000 0.445 165 A N -1.916 120.902 122.820 -0.003 0.000 2.337 165 A HA 0.453 4.784 4.320 0.017 0.000 0.227 165 A C 1.540 179.124 177.584 -0.000 0.000 1.259 165 A CA 1.016 53.051 52.037 -0.002 0.000 0.870 165 A CB -0.809 18.192 19.000 0.001 0.000 0.927 165 A HN 1.788 nan 8.150 nan 0.000 0.497 166 G N -1.813 106.989 108.800 0.002 0.000 2.159 166 G HA2 -0.171 3.799 3.960 0.017 0.000 0.227 166 G HA3 -0.171 3.799 3.960 0.017 0.000 0.227 166 G C 0.041 174.951 174.900 0.017 0.000 0.986 166 G CA 0.017 45.120 45.100 0.006 0.000 0.651 166 G HN 0.758 nan 8.290 nan 0.000 0.523 167 V N 1.941 121.869 119.914 0.023 0.000 2.364 167 V HA 0.601 4.731 4.120 0.017 0.000 0.272 167 V C 0.388 176.501 176.094 0.030 0.000 1.036 167 V CA 0.074 62.397 62.300 0.039 0.000 0.880 167 V CB 1.499 33.359 31.823 0.061 0.000 0.991 167 V HN 0.265 nan 8.190 nan 0.000 0.460 168 T N 5.427 120.001 114.554 0.032 0.000 2.756 168 T HA 0.281 4.641 4.350 0.017 0.000 0.290 168 T C 0.006 174.731 174.700 0.042 0.000 0.985 168 T CA -0.527 61.590 62.100 0.028 0.000 0.955 168 T CB 0.737 69.616 68.868 0.019 0.000 0.930 168 T HN 0.846 nan 8.240 nan 0.000 0.451 169 E N 3.220 123.452 120.200 0.053 0.000 2.398 169 E HA 0.048 4.408 4.350 0.017 0.000 0.263 169 E C 1.113 177.754 176.600 0.068 0.000 1.046 169 E CA -0.444 56.000 56.400 0.074 0.000 0.908 169 E CB 1.016 30.781 29.700 0.108 0.000 0.963 169 E HN 0.413 nan 8.360 nan 0.000 0.431 170 V N 0.020 119.973 119.914 0.066 0.000 3.354 170 V HA 0.248 4.378 4.120 0.017 0.000 0.258 170 V C 0.999 177.135 176.094 0.070 0.000 1.159 170 V CA 0.423 62.757 62.300 0.057 0.000 1.125 170 V CB -0.482 31.367 31.823 0.044 0.000 0.774 170 V HN 0.574 nan 8.190 nan 0.000 0.464 171 M N 0.030 119.686 119.600 0.093 0.000 2.484 171 M HA 0.537 5.027 4.480 0.017 0.000 0.289 171 M C -1.814 174.597 176.300 0.185 0.000 1.206 171 M CA -0.535 54.832 55.300 0.112 0.000 0.892 171 M CB 3.272 35.915 32.600 0.072 0.000 1.712 171 M HN 0.203 nan 8.290 nan 0.000 0.462 172 Y N 1.808 122.140 120.300 0.054 0.000 2.332 172 Y HA 0.495 5.055 4.550 0.017 0.000 0.325 172 Y C -1.528 174.417 175.900 0.075 0.000 1.054 172 Y CA -0.385 57.762 58.100 0.078 0.000 1.119 172 Y CB 1.228 39.732 38.460 0.073 0.000 1.168 172 Y HN 0.587 nan 8.280 nan 0.000 0.439 173 E N 3.627 123.680 120.200 -0.246 0.000 2.366 173 E HA 0.488 4.848 4.350 0.017 0.000 0.278 173 E C -1.080 175.223 176.600 -0.494 0.000 0.923 173 E CA -0.887 55.398 56.400 -0.192 0.000 0.761 173 E CB 2.200 31.858 29.700 -0.071 0.000 1.231 173 E HN 0.843 nan 8.360 nan 0.000 0.443 174 G N 0.170 108.681 108.800 -0.482 0.000 2.400 174 G HA2 0.611 4.581 3.960 0.017 0.000 0.333 174 G HA3 0.611 4.581 3.960 0.017 0.000 0.333 174 G C -0.290 174.455 174.900 -0.257 0.000 1.143 174 G CA -0.553 44.079 45.100 -0.780 0.000 0.914 174 G HN 0.252 nan 8.290 nan 0.000 0.480 175 V N -0.667 119.167 119.914 -0.134 0.000 2.960 175 V HA 0.626 4.756 4.120 0.017 0.000 0.315 175 V C -0.610 175.541 176.094 0.094 0.000 1.087 175 V CA -1.647 60.700 62.300 0.078 0.000 0.982 175 V CB 2.126 34.138 31.823 0.314 0.000 1.039 175 V HN 0.595 nan 8.190 nan 0.000 0.437 176 N N 1.250 120.005 118.700 0.092 0.000 2.499 176 N HA 0.388 5.138 4.740 0.017 0.000 0.281 176 N C -0.269 175.315 175.510 0.123 0.000 1.098 176 N CA -0.300 52.798 53.050 0.080 0.000 0.979 176 N CB 1.900 40.407 38.487 0.035 0.000 1.121 176 N HN 0.660 nan 8.380 nan 0.000 0.466 177 V N 1.513 121.501 119.914 0.124 0.000 2.617 177 V HA 0.166 4.297 4.120 0.017 0.000 0.304 177 V C 1.554 177.698 176.094 0.083 0.000 1.040 177 V CA 1.428 63.808 62.300 0.133 0.000 1.149 177 V CB 0.195 32.089 31.823 0.118 0.000 0.914 177 V HN 1.078 nan 8.190 nan 0.000 0.487 178 G N 3.932 112.778 108.800 0.076 0.000 2.254 178 G HA2 -0.182 3.788 3.960 0.017 0.000 0.225 178 G HA3 -0.182 3.788 3.960 0.017 0.000 0.225 178 G C -0.055 174.832 174.900 -0.021 0.000 1.003 178 G CA -0.033 45.084 45.100 0.027 0.000 0.622 178 G HN 0.669 nan 8.290 nan 0.000 0.507 179 D N 0.862 121.238 120.400 -0.041 0.000 2.424 179 D HA 0.491 5.141 4.640 0.017 0.000 0.244 179 D C 1.298 177.398 176.300 -0.334 0.000 1.134 179 D CA 0.203 54.084 54.000 -0.198 0.000 0.881 179 D CB 0.947 41.599 40.800 -0.248 0.000 1.191 179 D HN 0.279 nan 8.370 nan 0.000 0.445 180 K N 0.760 120.903 120.400 -0.428 0.000 2.491 180 K HA 0.052 4.382 4.320 0.017 0.000 0.211 180 K C -0.178 176.139 176.600 -0.472 0.000 1.210 180 K CA -0.170 55.907 56.287 -0.350 0.000 1.003 180 K CB 0.990 33.403 32.500 -0.145 0.000 1.009 180 K HN 0.272 nan 8.250 nan 0.000 0.577 181 D N 0.469 120.526 120.400 -0.571 0.000 2.412 181 D HA 0.186 4.836 4.640 0.017 0.000 0.224 181 D C -0.517 175.470 176.300 -0.523 0.000 1.093 181 D CA -0.540 53.227 54.000 -0.389 0.000 0.850 181 D CB 0.209 40.873 40.800 -0.227 0.000 1.046 181 D HN -0.134 nan 8.370 nan 0.000 0.507 182 F N 1.561 121.461 119.950 -0.083 0.000 2.647 182 F HA 0.140 4.677 4.527 0.017 0.000 0.300 182 F C 2.212 177.967 175.800 -0.075 0.000 1.106 182 F CA -0.339 57.607 58.000 -0.089 0.000 1.313 182 F CB 0.264 39.186 39.000 -0.129 0.000 1.007 182 F HN 0.228 nan 8.300 nan 0.000 0.536 183 S N 0.726 116.447 115.700 0.034 0.000 2.359 183 S HA -0.258 4.222 4.470 0.017 0.000 0.224 183 S C 2.483 177.092 174.600 0.015 0.000 1.035 183 S CA 1.493 59.703 58.200 0.016 0.000 1.018 183 S CB -0.427 62.765 63.200 -0.014 0.000 0.876 183 S HN 0.455 nan 8.310 nan 0.000 0.448 184 A N 1.264 124.087 122.820 0.006 0.000 1.898 184 A HA -0.014 4.316 4.320 0.017 0.000 0.216 184 A C 2.136 179.733 177.584 0.022 0.000 1.181 184 A CA 1.341 53.381 52.037 0.006 0.000 0.620 184 A CB -0.720 18.276 19.000 -0.006 0.000 0.819 184 A HN 0.401 nan 8.150 nan 0.000 0.442 185 L N 0.004 121.256 121.223 0.049 0.000 2.046 185 L HA -0.094 4.256 4.340 0.017 0.000 0.208 185 L C 2.217 179.104 176.870 0.028 0.000 1.077 185 L CA 1.718 56.590 54.840 0.054 0.000 0.747 185 L CB -0.476 41.648 42.059 0.109 0.000 0.896 185 L HN 0.432 nan 8.230 nan 0.000 0.432 186 I N -1.214 119.373 120.570 0.029 0.000 2.226 186 I HA -0.301 3.879 4.170 0.017 0.000 0.245 186 I C 2.373 178.487 176.117 -0.005 0.000 1.100 186 I CA 1.376 62.674 61.300 -0.003 0.000 1.374 186 I CB -0.351 37.645 38.000 -0.006 0.000 1.057 186 I HN 0.207 nan 8.210 nan 0.000 0.413 187 S N 0.216 115.917 115.700 0.002 0.000 2.382 187 S HA -0.218 4.263 4.470 0.017 0.000 0.228 187 S C 2.004 176.605 174.600 0.001 0.000 1.027 187 S CA 1.278 59.477 58.200 -0.001 0.000 0.991 187 S CB -0.187 63.013 63.200 -0.001 0.000 0.823 187 S HN 0.360 nan 8.310 nan 0.000 0.469 188 K N 0.902 121.306 120.400 0.006 0.000 2.057 188 K HA 0.007 4.337 4.320 0.017 0.000 0.206 188 K C 2.136 178.741 176.600 0.008 0.000 1.050 188 K CA 1.120 57.412 56.287 0.009 0.000 0.935 188 K CB -0.181 32.328 32.500 0.015 0.000 0.715 188 K HN 0.314 nan 8.250 nan 0.000 0.439 189 M N 0.684 120.285 119.600 0.003 0.000 2.159 189 M HA -0.171 4.319 4.480 0.017 0.000 0.263 189 M C 1.999 178.296 176.300 -0.005 0.000 1.063 189 M CA 1.673 56.972 55.300 -0.002 0.000 1.110 189 M CB -0.174 32.417 32.600 -0.014 0.000 1.374 189 M HN 0.085 nan 8.290 nan 0.000 0.411 190 K N 0.193 120.588 120.400 -0.008 0.000 2.026 190 K HA -0.162 4.168 4.320 0.017 0.000 0.208 190 K C 1.882 178.480 176.600 -0.002 0.000 1.048 190 K CA 1.264 57.547 56.287 -0.008 0.000 0.929 190 K CB -0.283 32.211 32.500 -0.010 0.000 0.713 190 K HN 0.380 nan 8.250 nan 0.000 0.439 191 E N 0.319 120.519 120.200 0.001 0.000 2.171 191 E HA -0.184 4.176 4.350 0.017 0.000 0.197 191 E C 1.624 178.228 176.600 0.007 0.000 0.997 191 E CA 1.132 57.534 56.400 0.004 0.000 0.810 191 E CB -0.010 29.693 29.700 0.005 0.000 0.738 191 E HN 0.330 nan 8.360 nan 0.000 0.467 192 A N -0.326 122.499 122.820 0.008 0.000 2.251 192 A HA 0.253 4.583 4.320 0.017 0.000 0.209 192 A C 1.522 179.113 177.584 0.011 0.000 1.187 192 A CA 0.829 52.873 52.037 0.013 0.000 0.823 192 A CB -0.021 18.990 19.000 0.018 0.000 0.846 192 A HN 0.318 nan 8.150 nan 0.000 0.486 193 G N -0.797 108.007 108.800 0.006 0.000 2.160 193 G HA2 -0.204 3.766 3.960 0.017 0.000 0.251 193 G HA3 -0.204 3.766 3.960 0.017 0.000 0.251 193 G C 0.219 175.121 174.900 0.003 0.000 1.008 193 G CA 0.185 45.288 45.100 0.005 0.000 0.724 193 G HN 0.747 nan 8.290 nan 0.000 0.514 194 V N 1.025 120.939 119.914 -0.000 0.000 2.599 194 V HA 0.341 4.471 4.120 0.017 0.000 0.300 194 V C 1.586 177.667 176.094 -0.021 0.000 1.034 194 V CA 1.410 63.707 62.300 -0.005 0.000 1.115 194 V CB 1.425 33.244 31.823 -0.007 0.000 0.934 194 V HN 1.012 nan 8.190 nan 0.000 0.485 195 S N 3.992 119.674 115.700 -0.031 0.000 2.559 195 S HA 0.370 4.850 4.470 0.017 0.000 0.226 195 S C 0.113 174.645 174.600 -0.113 0.000 1.030 195 S CA -0.245 57.921 58.200 -0.057 0.000 0.956 195 S CB 0.542 63.719 63.200 -0.039 0.000 0.900 195 S HN 0.396 nan 8.310 nan 0.000 0.510 196 I N 2.426 122.932 120.570 -0.106 0.000 2.499 196 I HA 0.502 4.682 4.170 0.017 0.000 0.288 196 I C -1.141 174.947 176.117 -0.048 0.000 1.048 196 I CA -0.970 60.243 61.300 -0.146 0.000 1.062 196 I CB 1.871 39.739 38.000 -0.220 0.000 1.238 196 I HN 0.184 nan 8.210 nan 0.000 0.426 197 I N 6.469 127.011 120.570 -0.045 0.000 2.354 197 I HA 0.233 4.413 4.170 0.017 0.000 0.286 197 I C -0.786 175.367 176.117 0.061 0.000 1.007 197 I CA -0.780 60.520 61.300 0.001 0.000 1.167 197 I CB 1.298 39.259 38.000 -0.065 0.000 1.320 197 I HN 0.426 nan 8.210 nan 0.000 0.458 198 Y N 7.224 127.546 120.300 0.036 0.000 2.350 198 Y HA 0.221 4.781 4.550 0.016 0.000 0.340 198 Y C -0.717 175.254 175.900 0.118 0.000 1.006 198 Y CA -0.359 57.782 58.100 0.067 0.000 1.166 198 Y CB 0.972 39.464 38.460 0.053 0.000 1.168 198 Y HN 0.583 nan 8.280 nan 0.000 0.502 199 W N 7.812 128.688 121.300 -0.707 0.000 2.361 199 W HA 0.541 5.212 4.660 0.018 0.000 0.314 199 W C -1.004 175.215 176.519 -0.500 0.000 1.041 199 W CA -1.169 55.903 57.345 -0.456 0.000 1.241 199 W CB 1.558 30.806 29.460 -0.354 0.000 1.279 199 W HN 0.875 nan 8.180 nan 0.000 0.436 200 G N 3.675 111.919 108.800 -0.927 0.000 2.571 200 G HA2 0.515 4.486 3.960 0.017 0.000 0.327 200 G HA3 0.515 4.486 3.960 0.017 0.000 0.327 200 G C -0.087 173.962 174.900 -1.419 0.000 1.008 200 G CA 0.288 44.833 45.100 -0.925 0.000 1.136 200 G HN 0.845 nan 8.290 nan 0.000 0.444 201 G N 0.766 108.813 108.800 -1.254 0.000 2.360 201 G HA2 0.351 4.321 3.960 0.017 0.000 0.276 201 G HA3 0.351 4.321 3.960 0.017 0.000 0.276 201 G C -0.907 174.079 174.900 0.143 0.000 1.256 201 G CA -0.910 43.806 45.100 -0.640 0.000 0.890 201 G HN 0.577 nan 8.290 nan 0.000 0.486 202 L N -0.530 120.977 121.223 0.474 0.000 2.421 202 L HA 0.486 4.836 4.340 0.017 0.000 0.267 202 L C 1.898 179.058 176.870 0.484 0.000 1.036 202 L CA -0.492 54.629 54.840 0.469 0.000 0.829 202 L CB 1.385 43.672 42.059 0.379 0.000 1.437 202 L HN 0.976 nan 8.230 nan 0.000 0.488 203 H N -2.494 116.788 119.070 0.353 0.000 2.462 203 H HA -0.049 4.517 4.556 0.017 0.000 0.292 203 H C 1.438 176.807 175.328 0.069 0.000 1.049 203 H CA 1.368 57.530 56.048 0.190 0.000 1.334 203 H CB -0.362 29.524 29.762 0.208 0.000 1.404 203 H HN 0.532 nan 8.280 nan 0.000 0.544 204 T N 0.846 115.012 114.554 -0.647 0.000 2.643 204 T HA -0.148 4.212 4.350 0.017 0.000 0.264 204 T C 1.670 176.235 174.700 -0.226 0.000 1.045 204 T CA 1.817 63.648 62.100 -0.449 0.000 1.155 204 T CB -0.189 68.489 68.868 -0.316 0.000 0.863 204 T HN 0.403 nan 8.240 nan 0.000 0.420 205 E N 1.256 121.361 120.200 -0.160 0.000 2.110 205 E HA 0.063 4.423 4.350 0.017 0.000 0.193 205 E C 2.324 178.413 176.600 -0.851 0.000 0.988 205 E CA 0.977 57.167 56.400 -0.349 0.000 0.804 205 E CB -0.533 29.053 29.700 -0.190 0.000 0.745 205 E HN 0.484 nan 8.360 nan 0.000 0.458 206 A N 0.620 122.937 122.820 -0.838 0.000 1.877 206 A HA -0.099 4.231 4.320 0.017 0.000 0.216 206 A C 2.454 179.689 177.584 -0.582 0.000 1.186 206 A CA 1.843 53.316 52.037 -0.940 0.000 0.620 206 A CB -1.270 17.414 19.000 -0.526 0.000 0.822 206 A HN 0.363 nan 8.150 nan 0.000 0.443 207 G N -0.280 108.294 108.800 -0.377 0.000 2.418 207 G HA2 -0.145 3.825 3.960 0.017 0.000 0.217 207 G HA3 -0.145 3.825 3.960 0.017 0.000 0.217 207 G C 1.565 176.309 174.900 -0.259 0.000 1.158 207 G CA 1.025 45.958 45.100 -0.278 0.000 0.771 207 G HN 0.430 nan 8.290 nan 0.000 0.545 208 L N -0.015 121.060 121.223 -0.247 0.000 2.046 208 L HA -0.010 4.340 4.340 0.017 0.000 0.208 208 L C 2.846 179.580 176.870 -0.225 0.000 1.077 208 L CA 0.693 55.449 54.840 -0.140 0.000 0.747 208 L CB -0.330 41.763 42.059 0.057 0.000 0.896 208 L HN 0.191 nan 8.230 nan 0.000 0.432 209 I N -0.273 119.985 120.570 -0.520 0.000 2.179 209 I HA -0.314 3.866 4.170 0.017 0.000 0.242 209 I C 2.427 178.331 176.117 -0.356 0.000 1.088 209 I CA 1.479 62.438 61.300 -0.569 0.000 1.357 209 I CB -0.175 37.298 38.000 -0.878 0.000 1.051 209 I HN 0.150 nan 8.210 nan 0.000 0.409 210 I N 0.284 120.639 120.570 -0.358 0.000 2.163 210 I HA -0.341 3.839 4.170 0.017 0.000 0.243 210 I C 2.808 178.804 176.117 -0.203 0.000 1.085 210 I CA 1.466 62.600 61.300 -0.276 0.000 1.347 210 I CB -0.387 37.430 38.000 -0.305 0.000 1.044 210 I HN 0.181 nan 8.210 nan 0.000 0.408 211 R N 0.649 121.039 120.500 -0.184 0.000 2.073 211 R HA -0.210 4.140 4.340 0.017 0.000 0.234 211 R C 2.339 178.581 176.300 -0.097 0.000 1.134 211 R CA 1.713 57.736 56.100 -0.127 0.000 0.952 211 R CB -0.139 30.098 30.300 -0.105 0.000 0.850 211 R HN 0.416 nan 8.270 nan 0.000 0.433 212 Q N -0.531 119.216 119.800 -0.088 0.000 2.119 212 Q HA -0.087 4.263 4.340 0.017 0.000 0.201 212 Q C 2.116 178.078 176.000 -0.063 0.000 0.972 212 Q CA 1.390 57.162 55.803 -0.052 0.000 0.847 212 Q CB -0.049 28.686 28.738 -0.005 0.000 0.903 212 Q HN 0.427 nan 8.270 nan 0.000 0.433 213 A N 1.235 123.997 122.820 -0.096 0.000 1.908 213 A HA -0.165 4.165 4.320 0.017 0.000 0.218 213 A C 2.305 179.845 177.584 -0.074 0.000 1.181 213 A CA 1.689 53.672 52.037 -0.089 0.000 0.627 213 A CB -0.830 18.098 19.000 -0.121 0.000 0.818 213 A HN 0.403 nan 8.150 nan 0.000 0.445 214 A N -0.223 122.547 122.820 -0.084 0.000 1.933 214 A HA -0.180 4.150 4.320 0.017 0.000 0.218 214 A C 1.821 179.375 177.584 -0.050 0.000 1.175 214 A CA 2.155 54.151 52.037 -0.069 0.000 0.628 214 A CB -0.666 18.286 19.000 -0.080 0.000 0.814 214 A HN 0.596 nan 8.150 nan 0.000 0.444 215 D N -0.849 119.522 120.400 -0.049 0.000 2.144 215 D HA -0.132 4.518 4.640 0.017 0.000 0.200 215 D C 1.975 178.257 176.300 -0.029 0.000 0.978 215 D CA 1.298 55.276 54.000 -0.036 0.000 0.833 215 D CB -0.128 40.652 40.800 -0.034 0.000 0.961 215 D HN 0.551 nan 8.370 nan 0.000 0.470 216 Q N -1.019 118.763 119.800 -0.031 0.000 2.403 216 Q HA 0.207 4.557 4.340 0.017 0.000 0.203 216 Q C 0.922 176.907 176.000 -0.024 0.000 0.932 216 Q CA 0.474 56.263 55.803 -0.025 0.000 0.945 216 Q CB 0.765 29.490 28.738 -0.022 0.000 1.045 216 Q HN 0.404 nan 8.270 nan 0.000 0.511 217 G N 1.712 110.495 108.800 -0.028 0.000 2.149 217 G HA2 -0.242 3.728 3.960 0.017 0.000 0.235 217 G HA3 -0.242 3.728 3.960 0.017 0.000 0.235 217 G C -0.423 174.461 174.900 -0.027 0.000 1.018 217 G CA -0.049 45.036 45.100 -0.025 0.000 0.728 217 G HN 0.272 nan 8.290 nan 0.000 0.508 218 L N 1.243 122.444 121.223 -0.036 0.000 2.268 218 L HA 0.653 5.003 4.340 0.017 0.000 0.289 218 L C 0.761 177.604 176.870 -0.045 0.000 1.064 218 L CA -1.188 53.629 54.840 -0.038 0.000 0.824 218 L CB 0.326 42.358 42.059 -0.046 0.000 1.202 218 L HN 0.280 nan 8.230 nan 0.000 0.433 219 K N 4.854 125.232 120.400 -0.036 0.000 2.171 219 K HA 0.705 5.035 4.320 0.017 0.000 0.274 219 K C -0.621 175.950 176.600 -0.047 0.000 1.110 219 K CA -0.132 56.133 56.287 -0.037 0.000 0.952 219 K CB 0.394 32.881 32.500 -0.022 0.000 1.309 219 K HN 0.584 nan 8.250 nan 0.000 0.414 220 A N 2.858 125.638 122.820 -0.066 0.000 2.486 220 A HA 0.441 4.771 4.320 0.017 0.000 0.300 220 A C -1.330 176.193 177.584 -0.102 0.000 1.048 220 A CA -1.018 50.968 52.037 -0.084 0.000 0.696 220 A CB 1.393 20.343 19.000 -0.083 0.000 1.278 220 A HN 0.654 nan 8.150 nan 0.000 0.405 221 K N 2.186 122.512 120.400 -0.124 0.000 2.183 221 K HA 0.563 4.893 4.320 0.017 0.000 0.274 221 K C -1.246 175.277 176.600 -0.128 0.000 1.009 221 K CA -0.458 55.756 56.287 -0.122 0.000 0.888 221 K CB 0.957 33.377 32.500 -0.134 0.000 1.078 221 K HN 0.704 nan 8.250 nan 0.000 0.459 222 L N 5.039 126.189 121.223 -0.122 0.000 2.292 222 L HA 0.347 4.697 4.340 0.017 0.000 0.284 222 L C -1.260 175.567 176.870 -0.072 0.000 1.065 222 L CA -0.570 54.197 54.840 -0.123 0.000 0.806 222 L CB 1.330 43.273 42.059 -0.194 0.000 1.175 222 L HN 0.371 nan 8.230 nan 0.000 0.431 223 V N 4.900 124.788 119.914 -0.044 0.000 2.487 223 V HA 0.609 4.739 4.120 0.017 0.000 0.298 223 V C -0.139 175.842 176.094 -0.187 0.000 1.028 223 V CA -0.216 62.089 62.300 0.008 0.000 0.860 223 V CB 1.361 33.297 31.823 0.188 0.000 0.991 223 V HN 0.907 nan 8.190 nan 0.000 0.427 224 S N 2.703 118.325 115.700 -0.130 0.000 3.132 224 S HA 0.923 5.403 4.470 0.017 0.000 0.322 224 S C 0.123 174.680 174.600 -0.072 0.000 1.124 224 S CA 0.249 58.298 58.200 -0.251 0.000 0.906 224 S CB 1.734 64.936 63.200 0.003 0.000 1.349 224 S HN 0.982 nan 8.310 nan 0.000 0.686 225 G N 0.171 108.964 108.800 -0.012 0.000 3.212 225 G HA2 0.398 4.368 3.960 0.017 0.000 0.188 225 G HA3 0.398 4.368 3.960 0.017 0.000 0.188 225 G C -0.765 174.227 174.900 0.153 0.000 1.254 225 G CA 0.186 45.341 45.100 0.092 0.000 0.957 225 G HN 0.709 nan 8.290 nan 0.000 0.596 226 D N -0.604 119.931 120.400 0.226 0.000 2.338 226 D HA 0.113 4.764 4.640 0.017 0.000 0.239 226 D C 1.602 177.969 176.300 0.112 0.000 1.095 226 D CA 0.552 54.686 54.000 0.223 0.000 0.888 226 D CB -0.244 40.865 40.800 0.515 0.000 0.899 226 D HN 0.447 nan 8.370 nan 0.000 0.525 227 G N 0.742 109.625 108.800 0.138 0.000 3.042 227 G HA2 0.118 4.088 3.960 0.017 0.000 0.212 227 G HA3 0.118 4.088 3.960 0.017 0.000 0.212 227 G C 1.244 176.296 174.900 0.253 0.000 1.166 227 G CA 0.071 45.209 45.100 0.063 0.000 0.767 227 G HN 0.507 nan 8.290 nan 0.000 0.546 228 I N -1.126 119.598 120.570 0.256 0.000 4.025 228 I HA 0.294 4.474 4.170 0.017 0.000 0.336 228 I C 0.563 176.881 176.117 0.334 0.000 1.390 228 I CA -0.372 61.132 61.300 0.340 0.000 1.099 228 I CB 0.939 39.062 38.000 0.206 0.000 1.049 228 I HN -0.121 nan 8.210 nan 0.000 0.394 229 V N 0.102 120.104 119.914 0.147 0.000 2.055 229 V HA 0.444 4.574 4.120 0.017 0.000 0.248 229 V C 0.178 176.292 176.094 0.034 0.000 1.476 229 V CA 0.116 62.228 62.300 -0.314 0.000 1.417 229 V CB -1.478 29.553 31.823 -1.320 0.000 1.465 229 V HN 0.419 nan 8.190 nan 0.000 0.502 230 S N 2.283 118.071 115.700 0.147 0.000 2.533 230 S HA 0.320 4.800 4.470 0.017 0.000 0.271 230 S C 0.840 175.501 174.600 0.102 0.000 1.143 230 S CA -0.307 57.815 58.200 -0.131 0.000 0.891 230 S CB 1.844 64.542 63.200 -0.837 0.000 1.105 230 S HN 0.675 nan 8.310 nan 0.000 0.468 231 N N 2.079 120.795 118.700 0.027 0.000 2.184 231 N HA -0.165 4.585 4.740 0.017 0.000 0.190 231 N C 0.763 176.297 175.510 0.040 0.000 1.011 231 N CA 1.486 54.583 53.050 0.078 0.000 0.867 231 N CB -0.038 38.430 38.487 -0.032 0.000 0.993 231 N HN 0.632 nan 8.380 nan 0.000 0.433 232 E N 1.028 121.166 120.200 -0.103 0.000 2.204 232 E HA -0.167 4.193 4.350 0.017 0.000 0.195 232 E C 1.959 178.583 176.600 0.039 0.000 0.990 232 E CA 0.241 56.597 56.400 -0.074 0.000 0.821 232 E CB -0.416 29.171 29.700 -0.188 0.000 0.750 232 E HN 0.417 nan 8.360 nan 0.000 0.477 233 L N 0.951 122.190 121.223 0.026 0.000 2.012 233 L HA -0.167 4.183 4.340 0.017 0.000 0.210 233 L C 2.201 178.999 176.870 -0.121 0.000 1.073 233 L CA 2.238 57.052 54.840 -0.043 0.000 0.748 233 L CB -0.655 41.246 42.059 -0.264 0.000 0.891 233 L HN 0.070 nan 8.230 nan 0.000 0.431 234 A N -1.599 121.206 122.820 -0.025 0.000 1.933 234 A HA -0.168 4.162 4.320 0.017 0.000 0.218 234 A C 2.357 179.957 177.584 0.026 0.000 1.175 234 A CA 1.884 53.939 52.037 0.030 0.000 0.628 234 A CB -0.884 18.267 19.000 0.253 0.000 0.814 234 A HN 0.547 nan 8.150 nan 0.000 0.444 235 S N -0.274 115.448 115.700 0.037 0.000 2.402 235 S HA -0.061 4.419 4.470 0.017 0.000 0.229 235 S C 1.755 176.357 174.600 0.004 0.000 1.021 235 S CA 1.399 59.615 58.200 0.026 0.000 0.974 235 S CB -0.388 62.827 63.200 0.024 0.000 0.800 235 S HN 0.561 nan 8.310 nan 0.000 0.484 236 I N 1.224 121.790 120.570 -0.006 0.000 2.277 236 I HA -0.065 4.116 4.170 0.017 0.000 0.243 236 I C 2.638 178.714 176.117 -0.068 0.000 1.094 236 I CA 0.975 62.258 61.300 -0.029 0.000 1.393 236 I CB -0.383 37.601 38.000 -0.027 0.000 1.078 236 I HN 0.257 nan 8.210 nan 0.000 0.417 237 A N 0.468 123.223 122.820 -0.108 0.000 1.968 237 A HA 0.260 4.590 4.320 0.017 0.000 0.217 237 A C 1.553 179.061 177.584 -0.128 0.000 1.169 237 A CA 1.134 53.077 52.037 -0.156 0.000 0.638 237 A CB -0.887 17.966 19.000 -0.246 0.000 0.812 237 A HN 0.532 nan 8.150 nan 0.000 0.446 238 G N -0.689 108.059 108.800 -0.087 0.000 2.645 238 G HA2 -0.255 3.716 3.960 0.017 0.000 0.239 238 G HA3 -0.255 3.716 3.960 0.017 0.000 0.239 238 G C 0.059 174.885 174.900 -0.123 0.000 1.331 238 G CA 0.188 45.255 45.100 -0.055 0.000 0.890 238 G HN 0.196 nan 8.290 nan 0.000 0.572 239 D N 0.443 120.793 120.400 -0.084 0.000 2.309 239 D HA 0.113 4.763 4.640 0.017 0.000 0.212 239 D C 2.583 178.680 176.300 -0.338 0.000 0.968 239 D CA 1.606 55.493 54.000 -0.188 0.000 0.882 239 D CB -0.548 40.275 40.800 0.039 0.000 0.918 239 D HN 0.905 nan 8.370 nan 0.000 0.503 240 A N 0.492 123.176 122.820 -0.228 0.000 2.178 240 A HA -0.102 4.228 4.320 0.017 0.000 0.218 240 A C 2.277 179.687 177.584 -0.289 0.000 1.157 240 A CA 0.535 52.444 52.037 -0.215 0.000 0.689 240 A CB -0.510 18.393 19.000 -0.161 0.000 0.787 240 A HN 0.199 nan 8.150 nan 0.000 0.465 241 V N 0.356 120.034 119.914 -0.393 0.000 2.720 241 V HA -0.134 3.996 4.120 0.017 0.000 0.256 241 V C 1.115 176.990 176.094 -0.366 0.000 1.082 241 V CA 1.377 63.422 62.300 -0.425 0.000 1.101 241 V CB -0.582 30.969 31.823 -0.454 0.000 0.693 241 V HN 0.723 nan 8.190 nan 0.000 0.479 242 E N -0.403 119.492 120.200 -0.508 0.000 2.558 242 E HA 0.237 4.597 4.350 0.017 0.000 0.255 242 E C 1.156 177.736 176.600 -0.033 0.000 0.968 242 E CA 0.745 56.991 56.400 -0.256 0.000 0.939 242 E CB 0.033 29.604 29.700 -0.216 0.000 0.921 242 E HN 0.553 nan 8.360 nan 0.000 0.477 243 G N 3.276 112.143 108.800 0.112 0.000 2.195 243 G HA2 -0.266 3.705 3.960 0.017 0.000 0.246 243 G HA3 -0.266 3.705 3.960 0.017 0.000 0.246 243 G C 0.429 175.402 174.900 0.123 0.000 0.984 243 G CA 0.225 45.399 45.100 0.124 0.000 0.633 243 G HN 0.639 nan 8.290 nan 0.000 0.525 244 T N 1.624 116.228 114.554 0.084 0.000 2.946 244 T HA 0.466 4.826 4.350 0.017 0.000 0.311 244 T C 0.600 175.454 174.700 0.256 0.000 1.063 244 T CA 0.479 62.600 62.100 0.035 0.000 1.139 244 T CB 0.919 69.630 68.868 -0.262 0.000 0.994 244 T HN 0.403 nan 8.240 nan 0.000 0.547 245 L N 3.938 125.273 121.223 0.186 0.000 2.333 245 L HA 0.675 5.025 4.340 0.017 0.000 0.269 245 L C 0.179 177.178 176.870 0.214 0.000 1.010 245 L CA -1.045 53.931 54.840 0.227 0.000 0.818 245 L CB 1.494 43.623 42.059 0.117 0.000 1.306 245 L HN 0.761 nan 8.230 nan 0.000 0.430 246 N N -0.697 118.158 118.700 0.257 0.000 2.745 246 N HA 0.239 4.989 4.740 0.017 0.000 0.256 246 N C -1.215 174.454 175.510 0.266 0.000 1.268 246 N CA -0.642 52.539 53.050 0.219 0.000 0.887 246 N CB 2.017 40.648 38.487 0.240 0.000 1.575 246 N HN 0.504 nan 8.380 nan 0.000 0.496 247 T N -1.117 113.577 114.554 0.233 0.000 2.904 247 T HA 0.692 5.052 4.350 0.017 0.000 0.290 247 T C -0.416 174.589 174.700 0.509 0.000 1.018 247 T CA -0.261 62.042 62.100 0.337 0.000 1.075 247 T CB 0.600 69.574 68.868 0.175 0.000 0.986 247 T HN 0.505 nan 8.240 nan 0.000 0.523 248 F N -0.408 119.827 119.950 0.475 0.000 2.799 248 F HA 0.548 5.085 4.527 0.017 0.000 0.316 248 F C 0.047 176.066 175.800 0.366 0.000 1.155 248 F CA -0.691 57.505 58.000 0.326 0.000 0.916 248 F CB 0.646 39.553 39.000 -0.155 0.000 1.294 248 F HN 1.013 nan 8.300 nan 0.000 0.447 249 G N 2.329 110.786 108.800 -0.571 0.000 2.667 249 G HA2 0.464 4.434 3.960 0.017 0.000 0.250 249 G HA3 0.464 4.434 3.960 0.017 0.000 0.250 249 G C -2.808 171.969 174.900 -0.206 0.000 1.212 249 G CA -1.265 43.578 45.100 -0.429 0.000 0.874 249 G HN 0.410 nan 8.290 nan 0.000 0.561 250 P HA 0.022 nan 4.420 nan 0.000 0.264 250 P C -0.274 177.068 177.300 0.070 0.000 1.183 250 P CA -0.050 63.075 63.100 0.042 0.000 0.763 250 P CB 0.557 32.243 31.700 -0.025 0.000 0.807 251 D N 5.099 125.649 120.400 0.249 0.000 2.363 251 D HA 0.009 4.660 4.640 0.017 0.000 0.263 251 D C -1.236 175.135 176.300 0.117 0.000 1.258 251 D CA -1.836 52.334 54.000 0.284 0.000 0.907 251 D CB 0.440 41.454 40.800 0.357 0.000 1.107 251 D HN 0.210 nan 8.370 nan 0.000 0.495 252 P HA -0.105 nan 4.420 nan 0.000 0.226 252 P C 1.156 178.455 177.300 -0.002 0.000 1.153 252 P CA 0.829 63.915 63.100 -0.022 0.000 0.777 252 P CB -0.126 31.507 31.700 -0.112 0.000 0.794 253 T N -2.845 111.729 114.554 0.032 0.000 3.007 253 T HA -0.020 4.340 4.350 0.017 0.000 0.270 253 T C 1.678 176.378 174.700 0.000 0.000 1.107 253 T CA 0.676 62.779 62.100 0.005 0.000 1.118 253 T CB -1.000 67.864 68.868 -0.007 0.000 0.889 253 T HN 0.087 nan 8.240 nan 0.000 0.506 254 L N -0.431 120.800 121.223 0.013 0.000 2.567 254 L HA 0.295 4.645 4.340 0.017 0.000 0.225 254 L C 1.191 178.057 176.870 -0.005 0.000 1.119 254 L CA -0.314 54.529 54.840 0.004 0.000 0.871 254 L CB -0.138 41.931 42.059 0.018 0.000 1.036 254 L HN 0.071 nan 8.230 nan 0.000 0.459 255 R N 1.132 121.625 120.500 -0.012 0.000 2.489 255 R HA 0.042 4.392 4.340 0.017 0.000 0.287 255 R C -1.418 174.871 176.300 -0.018 0.000 1.053 255 R CA -1.348 54.740 56.100 -0.020 0.000 1.036 255 R CB 0.320 30.600 30.300 -0.033 0.000 0.966 255 R HN -0.126 nan 8.270 nan 0.000 0.432 256 P HA -0.204 nan 4.420 nan 0.000 0.218 256 P C 0.673 177.965 177.300 -0.014 0.000 1.149 256 P CA 1.143 64.235 63.100 -0.014 0.000 0.817 256 P CB 0.165 31.858 31.700 -0.012 0.000 0.785 257 E N -0.742 119.448 120.200 -0.016 0.000 2.338 257 E HA -0.121 4.239 4.350 0.017 0.000 0.197 257 E C 0.710 177.298 176.600 -0.020 0.000 1.007 257 E CA 0.869 57.260 56.400 -0.015 0.000 0.849 257 E CB -1.018 28.674 29.700 -0.012 0.000 0.774 257 E HN 0.284 nan 8.360 nan 0.000 0.506 258 N N 1.227 119.912 118.700 -0.026 0.000 2.270 258 N HA 0.012 4.763 4.740 0.017 0.000 0.198 258 N C 1.316 176.817 175.510 -0.015 0.000 1.117 258 N CA 0.173 53.203 53.050 -0.034 0.000 0.845 258 N CB 0.372 38.833 38.487 -0.043 0.000 0.980 258 N HN 0.309 nan 8.380 nan 0.000 0.486 259 K N 1.545 121.939 120.400 -0.010 0.000 2.009 259 K HA -0.167 4.164 4.320 0.017 0.000 0.210 259 K C 1.720 178.322 176.600 0.004 0.000 1.049 259 K CA 1.372 57.657 56.287 -0.003 0.000 0.929 259 K CB 0.104 32.600 32.500 -0.006 0.000 0.714 259 K HN 0.142 nan 8.250 nan 0.000 0.440 260 E N 0.247 120.445 120.200 -0.003 0.000 2.072 260 E HA -0.201 4.159 4.350 0.017 0.000 0.191 260 E C 2.102 178.701 176.600 -0.002 0.000 0.985 260 E CA 0.923 57.321 56.400 -0.003 0.000 0.801 260 E CB -0.071 29.624 29.700 -0.009 0.000 0.750 260 E HN 0.278 nan 8.360 nan 0.000 0.452 261 L N 0.530 121.747 121.223 -0.010 0.000 2.046 261 L HA -0.151 4.199 4.340 0.017 0.000 0.208 261 L C 2.244 179.198 176.870 0.140 0.000 1.077 261 L CA 1.414 56.247 54.840 -0.013 0.000 0.747 261 L CB -0.536 41.472 42.059 -0.085 0.000 0.896 261 L HN 0.056 nan 8.230 nan 0.000 0.432 262 V N -0.192 119.810 119.914 0.147 0.000 2.343 262 V HA -0.294 3.836 4.120 0.017 0.000 0.247 262 V C 2.508 178.701 176.094 0.165 0.000 1.051 262 V CA 2.042 64.459 62.300 0.195 0.000 1.036 262 V CB -0.695 31.170 31.823 0.070 0.000 0.654 262 V HN 0.508 nan 8.190 nan 0.000 0.451 263 E N -0.111 120.139 120.200 0.083 0.000 2.118 263 E HA -0.285 4.075 4.350 0.017 0.000 0.195 263 E C 2.262 178.899 176.600 0.061 0.000 0.992 263 E CA 1.444 57.878 56.400 0.057 0.000 0.804 263 E CB -0.156 29.559 29.700 0.024 0.000 0.741 263 E HN 0.541 nan 8.360 nan 0.000 0.458 264 K N 0.277 120.699 120.400 0.036 0.000 2.025 264 K HA -0.149 4.181 4.320 0.017 0.000 0.207 264 K C 1.829 178.429 176.600 -0.001 0.000 1.049 264 K CA 1.116 57.385 56.287 -0.029 0.000 0.933 264 K CB -0.118 32.308 32.500 -0.124 0.000 0.714 264 K HN -0.011 nan 8.250 nan 0.000 0.438 265 F N 1.622 121.606 119.950 0.057 0.000 2.091 265 F HA -0.199 4.338 4.527 0.016 0.000 0.299 265 F C 2.167 178.032 175.800 0.108 0.000 1.103 265 F CA 1.663 59.731 58.000 0.114 0.000 1.228 265 F CB -0.129 38.965 39.000 0.157 0.000 0.984 265 F HN 0.008 nan 8.300 nan 0.000 0.477 266 K N -0.306 120.245 120.400 0.252 0.000 2.148 266 K HA -0.036 4.294 4.320 0.017 0.000 0.204 266 K C 2.161 178.821 176.600 0.100 0.000 1.050 266 K CA 1.005 57.376 56.287 0.140 0.000 0.942 266 K CB -0.428 32.117 32.500 0.074 0.000 0.724 266 K HN 0.209 nan 8.250 nan 0.000 0.446 267 A N 1.040 123.907 122.820 0.079 0.000 2.172 267 A HA -0.012 4.319 4.320 0.017 0.000 0.216 267 A C 2.003 179.619 177.584 0.055 0.000 1.154 267 A CA 1.531 53.597 52.037 0.049 0.000 0.701 267 A CB -0.332 18.683 19.000 0.025 0.000 0.789 267 A HN 0.303 nan 8.150 nan 0.000 0.465 268 A N -2.077 120.796 122.820 0.089 0.000 2.348 268 A HA 0.466 4.796 4.320 0.017 0.000 0.224 268 A C 1.536 179.201 177.584 0.135 0.000 1.227 268 A CA 0.951 53.043 52.037 0.092 0.000 0.885 268 A CB -0.530 18.520 19.000 0.083 0.000 0.933 268 A HN 1.762 nan 8.150 nan 0.000 0.506 269 G N -1.604 107.283 108.800 0.146 0.000 2.132 269 G HA2 -0.226 3.744 3.960 0.017 0.000 0.228 269 G HA3 -0.226 3.744 3.960 0.017 0.000 0.228 269 G C -0.204 174.834 174.900 0.229 0.000 1.000 269 G CA 0.299 45.485 45.100 0.143 0.000 0.693 269 G HN 0.817 nan 8.290 nan 0.000 0.515 270 F N 0.690 120.698 119.950 0.095 0.000 2.540 270 F HA 0.697 5.234 4.527 0.017 0.000 0.317 270 F C -0.327 175.506 175.800 0.056 0.000 1.104 270 F CA -2.117 55.934 58.000 0.086 0.000 0.913 270 F CB 1.840 40.932 39.000 0.153 0.000 1.170 270 F HN 0.002 nan 8.300 nan 0.000 0.450 271 N N 6.878 125.150 118.700 -0.713 0.000 2.437 271 N HA 0.343 5.093 4.740 0.017 0.000 0.243 271 N C -2.492 172.553 175.510 -0.776 0.000 1.041 271 N CA -2.284 50.435 53.050 -0.551 0.000 0.940 271 N CB 0.969 39.199 38.487 -0.429 0.000 1.133 271 N HN 0.231 nan 8.380 nan 0.000 0.506 272 P HA 0.062 nan 4.420 nan 0.000 0.220 272 P C -0.657 176.506 177.300 -0.229 0.000 1.778 272 P CA -0.132 62.729 63.100 -0.399 0.000 0.912 272 P CB -0.674 30.590 31.700 -0.727 0.000 1.861 273 E N 0.256 120.330 120.200 -0.209 0.000 2.371 273 E HA 0.427 4.787 4.350 0.017 0.000 0.257 273 E C 0.678 177.309 176.600 0.052 0.000 1.134 273 E CA -0.454 55.904 56.400 -0.071 0.000 0.919 273 E CB 0.558 30.198 29.700 -0.100 0.000 1.025 273 E HN 0.115 nan 8.360 nan 0.000 0.438 274 A N 1.457 124.352 122.820 0.126 0.000 5.150 274 A HA -0.356 3.974 4.320 0.017 0.000 0.324 274 A C 1.103 178.789 177.584 0.169 0.000 1.862 274 A CA 1.891 53.945 52.037 0.027 0.000 0.710 274 A CB -2.152 16.723 19.000 -0.208 0.000 1.367 274 A HN 0.834 nan 8.150 nan 0.000 0.380 275 Y N 1.745 122.241 120.300 0.327 0.000 2.578 275 Y HA 0.088 4.648 4.550 0.016 0.000 0.297 275 Y C 2.746 178.856 175.900 0.350 0.000 1.176 275 Y CA 1.347 59.661 58.100 0.356 0.000 1.315 275 Y CB -0.600 38.017 38.460 0.261 0.000 1.031 275 Y HN 0.583 nan 8.280 nan 0.000 0.524 276 T N 0.259 115.021 114.554 0.347 0.000 2.652 276 T HA -0.213 4.148 4.350 0.017 0.000 0.267 276 T C 1.898 176.738 174.700 0.233 0.000 1.039 276 T CA 1.490 63.720 62.100 0.216 0.000 1.153 276 T CB -0.409 68.466 68.868 0.011 0.000 0.863 276 T HN 0.327 nan 8.240 nan 0.000 0.428 277 L N -0.789 120.556 121.223 0.205 0.000 2.395 277 L HA 0.079 4.429 4.340 0.017 0.000 0.218 277 L C 2.161 179.153 176.870 0.203 0.000 1.130 277 L CA 0.744 55.683 54.840 0.164 0.000 0.826 277 L CB -0.451 41.616 42.059 0.013 0.000 0.941 277 L HN 0.296 nan 8.230 nan 0.000 0.451 278 Y N -0.970 119.460 120.300 0.217 0.000 2.242 278 Y HA -0.235 4.324 4.550 0.016 0.000 0.291 278 Y C 3.022 179.065 175.900 0.238 0.000 1.137 278 Y CA 1.610 59.853 58.100 0.238 0.000 1.181 278 Y CB -0.129 38.535 38.460 0.341 0.000 0.989 278 Y HN 0.106 nan 8.280 nan 0.000 0.527 279 S N -0.933 115.012 115.700 0.407 0.000 2.371 279 S HA -0.232 4.248 4.470 0.017 0.000 0.224 279 S C 1.948 176.690 174.600 0.238 0.000 1.029 279 S CA 0.839 59.207 58.200 0.279 0.000 0.978 279 S CB -0.647 62.701 63.200 0.246 0.000 0.833 279 S HN 0.541 nan 8.310 nan 0.000 0.466 280 Y N 2.004 122.401 120.300 0.162 0.000 2.114 280 Y HA -0.186 4.375 4.550 0.017 0.000 0.282 280 Y C 2.433 178.385 175.900 0.087 0.000 1.165 280 Y CA 1.733 59.915 58.100 0.137 0.000 1.148 280 Y CB -0.663 37.911 38.460 0.190 0.000 0.972 280 Y HN 0.356 nan 8.280 nan 0.000 0.504 281 A N 0.063 123.068 122.820 0.309 0.000 1.972 281 A HA -0.113 4.217 4.320 0.017 0.000 0.219 281 A C 2.359 180.015 177.584 0.119 0.000 1.169 281 A CA 1.596 53.747 52.037 0.190 0.000 0.635 281 A CB -1.387 17.681 19.000 0.114 0.000 0.810 281 A HN 0.597 nan 8.150 nan 0.000 0.446 282 A N -0.915 121.982 122.820 0.129 0.000 1.902 282 A HA -0.138 4.192 4.320 0.017 0.000 0.217 282 A C 2.159 179.723 177.584 -0.034 0.000 1.181 282 A CA 2.225 54.313 52.037 0.085 0.000 0.623 282 A CB -0.484 18.581 19.000 0.109 0.000 0.818 282 A HN 0.523 nan 8.150 nan 0.000 0.443 283 M N -0.087 119.467 119.600 -0.077 0.000 2.086 283 M HA -0.195 4.295 4.480 0.017 0.000 0.261 283 M C 2.148 178.325 176.300 -0.205 0.000 1.067 283 M CA 1.978 57.170 55.300 -0.180 0.000 1.116 283 M CB -0.608 31.852 32.600 -0.234 0.000 1.348 283 M HN 0.534 nan 8.290 nan 0.000 0.407 284 Q N -0.751 118.957 119.800 -0.153 0.000 2.124 284 Q HA -0.126 4.224 4.340 0.017 0.000 0.202 284 Q C 2.099 178.029 176.000 -0.117 0.000 0.977 284 Q CA 1.605 57.344 55.803 -0.106 0.000 0.850 284 Q CB -0.440 28.303 28.738 0.009 0.000 0.901 284 Q HN 0.690 nan 8.270 nan 0.000 0.429 285 A N 0.953 123.715 122.820 -0.098 0.000 1.902 285 A HA -0.171 4.160 4.320 0.017 0.000 0.217 285 A C 2.044 179.369 177.584 -0.432 0.000 1.181 285 A CA 1.103 53.031 52.037 -0.182 0.000 0.623 285 A CB -0.597 18.415 19.000 0.021 0.000 0.818 285 A HN 0.292 nan 8.150 nan 0.000 0.443 286 I N -0.161 120.174 120.570 -0.391 0.000 2.163 286 I HA -0.316 3.864 4.170 0.017 0.000 0.243 286 I C 2.989 178.810 176.117 -0.494 0.000 1.085 286 I CA 1.199 62.184 61.300 -0.525 0.000 1.347 286 I CB -0.347 37.283 38.000 -0.616 0.000 1.044 286 I HN 0.363 nan 8.210 nan 0.000 0.408 287 A N 0.810 123.406 122.820 -0.374 0.000 1.902 287 A HA -0.128 4.202 4.320 0.017 0.000 0.217 287 A C 2.442 179.886 177.584 -0.233 0.000 1.181 287 A CA 1.931 53.802 52.037 -0.278 0.000 0.623 287 A CB -1.469 17.410 19.000 -0.202 0.000 0.818 287 A HN 0.470 nan 8.150 nan 0.000 0.443 288 G N -0.609 108.038 108.800 -0.256 0.000 2.418 288 G HA2 0.015 3.985 3.960 0.017 0.000 0.217 288 G HA3 0.015 3.985 3.960 0.017 0.000 0.217 288 G C 1.727 176.427 174.900 -0.334 0.000 1.158 288 G CA 1.434 46.433 45.100 -0.168 0.000 0.771 288 G HN 0.803 nan 8.290 nan 0.000 0.545 289 A N 1.022 123.361 122.820 -0.802 0.000 1.930 289 A HA 0.370 4.700 4.320 0.017 0.000 0.217 289 A C 2.780 180.242 177.584 -0.202 0.000 1.175 289 A CA 1.992 53.675 52.037 -0.591 0.000 0.627 289 A CB -0.652 17.932 19.000 -0.692 0.000 0.815 289 A HN 0.726 nan 8.150 nan 0.000 0.443 290 A N -0.089 122.598 122.820 -0.221 0.000 1.933 290 A HA -0.159 4.171 4.320 0.017 0.000 0.218 290 A C 2.107 179.660 177.584 -0.052 0.000 1.175 290 A CA 1.962 53.929 52.037 -0.116 0.000 0.628 290 A CB -0.433 18.470 19.000 -0.162 0.000 0.814 290 A HN 0.543 nan 8.150 nan 0.000 0.444 291 K N -0.335 120.036 120.400 -0.048 0.000 2.057 291 K HA -0.089 4.242 4.320 0.017 0.000 0.207 291 K C 2.081 178.711 176.600 0.049 0.000 1.049 291 K CA 1.250 57.540 56.287 0.005 0.000 0.931 291 K CB -0.296 32.216 32.500 0.020 0.000 0.714 291 K HN 0.380 nan 8.250 nan 0.000 0.440 292 A N 0.532 123.413 122.820 0.101 0.000 1.968 292 A HA 0.018 4.348 4.320 0.017 0.000 0.217 292 A C 2.164 179.802 177.584 0.091 0.000 1.169 292 A CA 1.514 53.635 52.037 0.140 0.000 0.638 292 A CB -0.470 18.706 19.000 0.294 0.000 0.812 292 A HN 0.436 nan 8.150 nan 0.000 0.446 293 A N -1.528 121.331 122.820 0.066 0.000 2.123 293 A HA 0.391 4.721 4.320 0.017 0.000 0.214 293 A C 1.860 179.465 177.584 0.035 0.000 1.152 293 A CA 1.220 53.287 52.037 0.051 0.000 0.728 293 A CB -0.963 18.061 19.000 0.040 0.000 0.814 293 A HN 1.835 nan 8.150 nan 0.000 0.464 294 G N -0.975 107.841 108.800 0.027 0.000 2.249 294 G HA2 -0.114 3.856 3.960 0.017 0.000 0.273 294 G HA3 -0.114 3.856 3.960 0.017 0.000 0.273 294 G C 0.139 175.049 174.900 0.016 0.000 1.036 294 G CA 0.910 46.021 45.100 0.019 0.000 0.824 294 G HN 1.566 nan 8.290 nan 0.000 0.504 295 S N -2.249 113.462 115.700 0.018 0.000 2.543 295 S HA 0.541 5.021 4.470 0.017 0.000 0.274 295 S C 0.494 175.120 174.600 0.043 0.000 1.149 295 S CA 0.388 58.604 58.200 0.027 0.000 0.866 295 S CB 1.652 64.869 63.200 0.029 0.000 1.111 295 S HN 1.570 nan 8.310 nan 0.000 0.457 296 V N 0.743 120.697 119.914 0.067 0.000 3.376 296 V HA 0.492 4.622 4.120 0.017 0.000 0.313 296 V C 0.547 176.770 176.094 0.215 0.000 1.393 296 V CA -0.038 62.350 62.300 0.147 0.000 1.125 296 V CB -0.419 31.479 31.823 0.124 0.000 1.037 296 V HN 0.827 nan 8.190 nan 0.000 0.440 297 E N 2.008 122.272 120.200 0.107 0.000 2.324 297 E HA 0.156 4.516 4.350 0.017 0.000 0.271 297 E C -1.573 175.064 176.600 0.063 0.000 1.028 297 E CA -1.601 54.824 56.400 0.043 0.000 0.890 297 E CB 1.601 31.301 29.700 0.000 0.000 1.004 297 E HN 0.224 nan 8.360 nan 0.000 0.431 298 P HA -0.171 nan 4.420 nan 0.000 0.216 298 P C 0.347 177.763 177.300 0.193 0.000 1.150 298 P CA 1.242 64.323 63.100 -0.033 0.000 0.837 298 P CB 0.279 31.861 31.700 -0.198 0.000 0.786 299 E N -0.388 119.810 120.200 -0.002 0.000 2.110 299 E HA -0.145 4.215 4.350 0.017 0.000 0.193 299 E C 1.835 178.454 176.600 0.032 0.000 0.988 299 E CA 1.177 57.507 56.400 -0.116 0.000 0.804 299 E CB -0.489 28.963 29.700 -0.413 0.000 0.745 299 E HN 0.289 nan 8.360 nan 0.000 0.458 300 K N -0.010 120.408 120.400 0.030 0.000 2.116 300 K HA -0.012 4.318 4.320 0.017 0.000 0.203 300 K C 2.038 178.683 176.600 0.076 0.000 1.052 300 K CA 0.858 57.173 56.287 0.048 0.000 0.952 300 K CB 0.058 32.577 32.500 0.030 0.000 0.729 300 K HN -0.006 nan 8.250 nan 0.000 0.446 301 V N 1.624 121.601 119.914 0.105 0.000 2.343 301 V HA -0.249 3.881 4.120 0.017 0.000 0.247 301 V C 2.383 178.477 176.094 -0.000 0.000 1.051 301 V CA 2.008 64.342 62.300 0.056 0.000 1.036 301 V CB -0.702 31.217 31.823 0.159 0.000 0.654 301 V HN 0.323 nan 8.190 nan 0.000 0.451 302 A N -0.175 122.722 122.820 0.127 0.000 1.908 302 A HA -0.280 4.050 4.320 0.017 0.000 0.218 302 A C 2.187 179.917 177.584 0.242 0.000 1.181 302 A CA 2.109 54.279 52.037 0.221 0.000 0.627 302 A CB -0.499 18.856 19.000 0.591 0.000 0.818 302 A HN 0.631 nan 8.150 nan 0.000 0.445 303 E N -0.411 119.903 120.200 0.190 0.000 2.077 303 E HA -0.099 4.261 4.350 0.017 0.000 0.193 303 E C 2.341 179.034 176.600 0.154 0.000 0.989 303 E CA 0.942 57.440 56.400 0.164 0.000 0.800 303 E CB -0.302 29.465 29.700 0.112 0.000 0.746 303 E HN 0.623 nan 8.360 nan 0.000 0.452 304 A N 1.146 124.038 122.820 0.121 0.000 1.933 304 A HA -0.167 4.163 4.320 0.017 0.000 0.218 304 A C 2.184 179.924 177.584 0.260 0.000 1.175 304 A CA 1.064 53.199 52.037 0.164 0.000 0.628 304 A CB -0.647 18.423 19.000 0.117 0.000 0.814 304 A HN 0.141 nan 8.150 nan 0.000 0.444 305 L N -0.827 120.444 121.223 0.081 0.000 2.131 305 L HA -0.184 4.166 4.340 0.017 0.000 0.210 305 L C 2.269 179.369 176.870 0.384 0.000 1.092 305 L CA 1.552 56.435 54.840 0.072 0.000 0.759 305 L CB -0.300 41.353 42.059 -0.677 0.000 0.903 305 L HN 0.334 nan 8.230 nan 0.000 0.435 306 K N -0.498 120.101 120.400 0.333 0.000 2.459 306 K HA -0.108 4.222 4.320 0.017 0.000 0.193 306 K C 1.839 178.600 176.600 0.268 0.000 1.030 306 K CA 0.455 56.953 56.287 0.353 0.000 1.026 306 K CB 0.224 32.903 32.500 0.298 0.000 0.809 306 K HN 0.204 nan 8.250 nan 0.000 0.504 307 K N 0.124 120.673 120.400 0.249 0.000 2.306 307 K HA 0.057 4.388 4.320 0.017 0.000 0.200 307 K C 0.884 177.547 176.600 0.104 0.000 1.083 307 K CA 0.323 56.707 56.287 0.161 0.000 0.959 307 K CB 0.589 33.170 32.500 0.136 0.000 0.994 307 K HN 0.114 nan 8.250 nan 0.000 0.492 308 G N -0.356 108.506 108.800 0.103 0.000 2.753 308 G HA2 0.449 4.419 3.960 0.017 0.000 0.285 308 G HA3 0.449 4.419 3.960 0.017 0.000 0.285 308 G C -1.150 173.405 174.900 -0.575 0.000 1.344 308 G CA -0.639 44.318 45.100 -0.239 0.000 1.050 308 G HN 0.127 nan 8.290 nan 0.000 0.532 309 S N -1.188 113.967 115.700 -0.907 0.000 2.536 309 S HA 0.781 5.261 4.470 0.017 0.000 0.298 309 S C -1.526 172.427 174.600 -1.078 0.000 1.083 309 S CA -0.261 57.487 58.200 -0.752 0.000 0.995 309 S CB 1.251 64.260 63.200 -0.317 0.000 1.058 309 S HN 0.381 nan 8.310 nan 0.000 0.488 310 F N 1.766 121.743 119.950 0.045 0.000 2.591 310 F HA 0.470 5.003 4.527 0.010 0.000 0.309 310 F C -2.598 173.217 175.800 0.025 0.000 1.098 310 F CA -2.217 55.808 58.000 0.041 0.000 0.937 310 F CB 1.679 40.721 39.000 0.068 0.000 1.250 310 F HN 0.260 nan 8.300 nan 0.000 0.447 311 P HA 0.238 nan 4.420 nan 0.000 0.276 311 P C -0.509 176.865 177.300 0.123 0.000 1.235 311 P CA 0.013 63.178 63.100 0.108 0.000 0.772 311 P CB 1.459 33.207 31.700 0.081 0.000 0.871 312 T N -1.459 113.150 114.554 0.092 0.000 2.812 312 T HA 0.577 4.937 4.350 0.017 0.000 0.294 312 T C 1.024 175.765 174.700 0.069 0.000 1.159 312 T CA -0.321 61.842 62.100 0.105 0.000 1.008 312 T CB 1.026 69.953 68.868 0.097 0.000 1.289 312 T HN 0.138 nan 8.240 nan 0.000 0.514 313 A N 0.082 122.959 122.820 0.095 0.000 2.178 313 A HA 0.232 4.562 4.320 0.017 0.000 0.218 313 A C 1.914 179.459 177.584 -0.067 0.000 1.157 313 A CA 0.867 52.908 52.037 0.007 0.000 0.689 313 A CB -0.979 18.010 19.000 -0.019 0.000 0.787 313 A HN 0.755 nan 8.150 nan 0.000 0.465 314 L N -1.480 119.690 121.223 -0.089 0.000 2.607 314 L HA 0.359 4.709 4.340 0.017 0.000 0.228 314 L C 1.152 177.954 176.870 -0.113 0.000 1.123 314 L CA 0.311 55.046 54.840 -0.175 0.000 0.890 314 L CB -0.522 41.377 42.059 -0.267 0.000 1.103 314 L HN 0.560 nan 8.230 nan 0.000 0.468 315 G N 0.801 109.565 108.800 -0.060 0.000 2.525 315 G HA2 -0.199 3.771 3.960 0.017 0.000 0.685 315 G HA3 -0.199 3.771 3.960 0.017 0.000 0.685 315 G C -0.664 174.221 174.900 -0.026 0.000 1.290 315 G CA -0.780 44.294 45.100 -0.043 0.000 0.915 315 G HN 0.136 nan 8.290 nan 0.000 0.548 316 E N -0.586 119.599 120.200 -0.025 0.000 2.415 316 E HA 0.374 4.734 4.350 0.017 0.000 0.260 316 E C 0.095 176.670 176.600 -0.042 0.000 1.016 316 E CA -0.231 56.157 56.400 -0.019 0.000 0.924 316 E CB 0.400 30.079 29.700 -0.035 0.000 0.961 316 E HN 0.561 nan 8.360 nan 0.000 0.459 317 I N 3.650 124.214 120.570 -0.010 0.000 2.562 317 I HA 0.350 4.530 4.170 0.017 0.000 0.301 317 I C -0.687 175.379 176.117 -0.085 0.000 1.003 317 I CA -0.205 61.042 61.300 -0.088 0.000 1.127 317 I CB 1.416 39.382 38.000 -0.056 0.000 1.304 317 I HN 0.693 nan 8.210 nan 0.000 0.446 318 S N 4.754 120.285 115.700 -0.282 0.000 2.625 318 S HA 0.683 5.163 4.470 0.017 0.000 0.271 318 S C -1.200 173.168 174.600 -0.387 0.000 1.161 318 S CA -0.740 57.381 58.200 -0.131 0.000 0.820 318 S CB 1.675 64.848 63.200 -0.045 0.000 1.137 318 S HN 0.397 nan 8.310 nan 0.000 0.470 319 F N 1.058 121.126 119.950 0.196 0.000 2.578 319 F HA 0.487 5.024 4.527 0.016 0.000 0.311 319 F C 0.081 175.985 175.800 0.172 0.000 1.094 319 F CA -0.690 57.445 58.000 0.225 0.000 0.923 319 F CB 1.681 40.901 39.000 0.368 0.000 1.230 319 F HN 0.812 nan 8.300 nan 0.000 0.450 320 D N 0.258 120.832 120.400 0.290 0.000 2.414 320 D HA 0.080 4.730 4.640 0.017 0.000 0.259 320 D C 0.977 177.388 176.300 0.185 0.000 1.269 320 D CA -0.281 53.834 54.000 0.191 0.000 1.028 320 D CB 0.481 41.355 40.800 0.122 0.000 1.093 320 D HN 0.567 nan 8.370 nan 0.000 0.545 321 E N -0.805 119.465 120.200 0.117 0.000 2.338 321 E HA -0.136 4.224 4.350 0.017 0.000 0.197 321 E C 1.177 177.793 176.600 0.025 0.000 1.007 321 E CA 1.285 57.736 56.400 0.085 0.000 0.849 321 E CB -0.058 29.681 29.700 0.066 0.000 0.774 321 E HN 0.469 nan 8.360 nan 0.000 0.506 322 K N -1.518 118.890 120.400 0.013 0.000 2.379 322 K HA 0.206 4.536 4.320 0.017 0.000 0.194 322 K C 0.952 177.455 176.600 -0.162 0.000 1.031 322 K CA 0.513 56.764 56.287 -0.058 0.000 1.037 322 K CB 0.554 33.045 32.500 -0.015 0.000 0.824 322 K HN 0.220 nan 8.250 nan 0.000 0.516 323 G N 1.819 110.562 108.800 -0.095 0.000 2.159 323 G HA2 -0.171 3.799 3.960 0.017 0.000 0.227 323 G HA3 -0.171 3.799 3.960 0.017 0.000 0.227 323 G C -0.503 174.567 174.900 0.283 0.000 0.986 323 G CA -0.317 44.667 45.100 -0.195 0.000 0.651 323 G HN 0.220 nan 8.290 nan 0.000 0.523 324 D N 2.075 122.630 120.400 0.258 0.000 2.302 324 D HA 0.412 5.062 4.640 0.017 0.000 0.248 324 D C -1.993 174.481 176.300 0.290 0.000 1.094 324 D CA -0.742 53.426 54.000 0.280 0.000 0.897 324 D CB 1.834 42.736 40.800 0.170 0.000 1.200 324 D HN 0.200 nan 8.370 nan 0.000 0.429 325 P HA 0.168 nan 4.420 nan 0.000 0.277 325 P C -0.837 176.404 177.300 -0.099 0.000 1.240 325 P CA -0.559 62.444 63.100 -0.162 0.000 0.798 325 P CB 1.063 32.670 31.700 -0.155 0.000 0.979 326 K N 2.672 122.969 120.400 -0.171 0.000 2.244 326 K HA 0.438 4.769 4.320 0.017 0.000 0.263 326 K C -0.354 176.182 176.600 -0.107 0.000 1.103 326 K CA -0.408 55.825 56.287 -0.091 0.000 0.966 326 K CB 0.262 32.721 32.500 -0.068 0.000 1.429 326 K HN 0.363 nan 8.250 nan 0.000 0.434 327 L N 2.035 123.209 121.223 -0.082 0.000 2.322 327 L HA 0.536 4.886 4.340 0.017 0.000 0.252 327 L C -2.177 174.649 176.870 -0.073 0.000 1.055 327 L CA -2.328 52.459 54.840 -0.088 0.000 0.849 327 L CB 0.925 42.923 42.059 -0.102 0.000 1.446 327 L HN 0.381 nan 8.230 nan 0.000 0.416 328 P HA 0.214 nan 4.420 nan 0.000 0.265 328 P C 0.048 177.293 177.300 -0.091 0.000 1.187 328 P CA 0.056 63.114 63.100 -0.069 0.000 0.766 328 P CB 0.386 32.042 31.700 -0.074 0.000 0.820 329 G N 1.072 109.841 108.800 -0.051 0.000 2.563 329 G HA2 0.280 4.250 3.960 0.017 0.000 0.283 329 G HA3 0.280 4.250 3.960 0.017 0.000 0.283 329 G C -0.915 173.955 174.900 -0.050 0.000 1.309 329 G CA -0.538 44.534 45.100 -0.046 0.000 1.022 329 G HN 0.359 nan 8.290 nan 0.000 0.501 330 Y N -0.825 119.514 120.300 0.064 0.000 2.497 330 Y HA 0.318 4.878 4.550 0.017 0.000 0.334 330 Y C 1.065 177.022 175.900 0.095 0.000 1.199 330 Y CA 0.143 58.299 58.100 0.092 0.000 1.425 330 Y CB 0.979 39.509 38.460 0.117 0.000 1.291 330 Y HN 0.360 nan 8.280 nan 0.000 0.562 331 V N 1.335 121.418 119.914 0.282 0.000 3.074 331 V HA 0.662 4.792 4.120 0.017 0.000 0.314 331 V C -0.684 175.523 176.094 0.188 0.000 1.117 331 V CA -1.469 60.929 62.300 0.163 0.000 1.014 331 V CB 2.073 33.906 31.823 0.016 0.000 1.057 331 V HN 0.676 nan 8.190 nan 0.000 0.438 332 M N 2.649 122.287 119.600 0.062 0.000 2.209 332 M HA 0.602 5.092 4.480 0.017 0.000 0.355 332 M C -1.384 174.907 176.300 -0.015 0.000 1.171 332 M CA -0.256 55.059 55.300 0.024 0.000 1.069 332 M CB 0.540 33.005 32.600 -0.225 0.000 1.622 332 M HN 0.711 nan 8.290 nan 0.000 0.459 333 Y N 1.763 122.109 120.300 0.077 0.000 2.457 333 Y HA 0.570 5.130 4.550 0.016 0.000 0.333 333 Y C -0.146 175.823 175.900 0.114 0.000 1.119 333 Y CA -0.586 57.576 58.100 0.104 0.000 1.143 333 Y CB 1.529 40.075 38.460 0.144 0.000 1.230 333 Y HN 0.601 nan 8.280 nan 0.000 0.469 334 E N 1.339 121.694 120.200 0.260 0.000 2.238 334 E HA 0.300 4.660 4.350 0.017 0.000 0.267 334 E C -1.964 174.783 176.600 0.245 0.000 0.887 334 E CA -0.869 55.694 56.400 0.270 0.000 0.769 334 E CB 1.034 30.852 29.700 0.197 0.000 1.187 334 E HN 0.558 nan 8.360 nan 0.000 0.416 335 W N 3.852 125.255 121.300 0.172 0.000 2.358 335 W HA 0.354 5.024 4.660 0.017 0.000 0.307 335 W C -0.094 176.564 176.519 0.231 0.000 1.203 335 W CA -0.160 57.297 57.345 0.186 0.000 1.279 335 W CB 0.727 30.255 29.460 0.113 0.000 1.264 335 W HN 0.327 nan 8.180 nan 0.000 0.474 336 K N 1.757 122.396 120.400 0.399 0.000 2.522 336 K HA 0.392 4.722 4.320 0.017 0.000 0.275 336 K C -0.812 175.923 176.600 0.225 0.000 1.006 336 K CA -1.418 55.105 56.287 0.393 0.000 0.890 336 K CB 1.993 34.605 32.500 0.187 0.000 1.475 336 K HN 0.084 nan 8.250 nan 0.000 0.441 337 K N 1.100 121.453 120.400 -0.078 0.000 2.383 337 K HA 0.134 4.464 4.320 0.017 0.000 0.286 337 K C 0.365 176.859 176.600 -0.177 0.000 1.051 337 K CA -0.150 55.920 56.287 -0.363 0.000 0.974 337 K CB 0.693 32.891 32.500 -0.503 0.000 0.968 337 K HN 0.721 nan 8.250 nan 0.000 0.475 338 G N 3.201 111.896 108.800 -0.175 0.000 2.588 338 G HA2 0.093 4.064 3.960 0.017 0.000 0.278 338 G HA3 0.093 4.064 3.960 0.017 0.000 0.278 338 G C -1.587 173.238 174.900 -0.126 0.000 1.307 338 G CA -1.095 43.919 45.100 -0.143 0.000 1.016 338 G HN 0.372 nan 8.290 nan 0.000 0.503 339 P HA -0.023 nan 4.420 nan 0.000 0.222 339 P C 0.953 178.201 177.300 -0.086 0.000 1.147 339 P CA 1.293 64.342 63.100 -0.084 0.000 0.790 339 P CB 0.167 31.825 31.700 -0.071 0.000 0.780 340 D N -1.771 118.570 120.400 -0.099 0.000 2.325 340 D HA 0.104 4.755 4.640 0.017 0.000 0.225 340 D C 1.388 177.626 176.300 -0.103 0.000 1.096 340 D CA 0.351 54.297 54.000 -0.091 0.000 0.844 340 D CB -0.876 39.870 40.800 -0.090 0.000 0.925 340 D HN 0.202 nan 8.370 nan 0.000 0.513 341 G N 0.170 108.892 108.800 -0.130 0.000 2.179 341 G HA2 -0.300 3.670 3.960 0.017 0.000 0.260 341 G HA3 -0.300 3.670 3.960 0.017 0.000 0.260 341 G C 0.151 174.925 174.900 -0.210 0.000 0.977 341 G CA 0.287 45.291 45.100 -0.160 0.000 0.641 341 G HN 0.486 nan 8.290 nan 0.000 0.533 342 K N -0.307 119.985 120.400 -0.179 0.000 2.123 342 K HA 0.603 4.933 4.320 0.017 0.000 0.259 342 K C -0.327 176.179 176.600 -0.158 0.000 0.960 342 K CA -0.944 55.257 56.287 -0.142 0.000 0.872 342 K CB 1.034 33.499 32.500 -0.059 0.000 1.079 342 K HN 0.000 nan 8.250 nan 0.000 0.440 343 F N 1.172 121.155 119.950 0.055 0.000 2.538 343 F HA 0.102 4.639 4.527 0.017 0.000 0.371 343 F C 1.171 177.037 175.800 0.110 0.000 1.087 343 F CA 0.768 58.846 58.000 0.131 0.000 1.250 343 F CB 0.975 40.119 39.000 0.240 0.000 1.110 343 F HN 0.414 nan 8.300 nan 0.000 0.570 344 T N 2.758 117.353 114.554 0.067 0.000 2.762 344 T HA 0.445 4.806 4.350 0.017 0.000 0.301 344 T C -1.544 172.565 174.700 -0.984 0.000 1.299 344 T CA -0.747 61.011 62.100 -0.569 0.000 1.005 344 T CB 0.538 69.053 68.868 -0.588 0.000 1.377 344 T HN 0.303 nan 8.240 nan 0.000 0.504 345 Y N 1.828 121.320 120.300 -1.345 0.000 2.359 345 Y HA 0.755 5.316 4.550 0.017 0.000 0.334 345 Y C -0.190 175.587 175.900 -0.205 0.000 1.058 345 Y CA -1.136 56.358 58.100 -1.010 0.000 1.244 345 Y CB 0.198 38.031 38.460 -1.046 0.000 1.187 345 Y HN 0.223 nan 8.280 nan 0.000 0.510 346 I N 4.031 124.667 120.570 0.110 0.000 2.466 346 I HA 0.211 4.391 4.170 0.017 0.000 0.289 346 I C -0.232 175.950 176.117 0.108 0.000 1.026 346 I CA -1.129 60.254 61.300 0.138 0.000 1.078 346 I CB 1.765 39.768 38.000 0.005 0.000 1.249 346 I HN 0.803 nan 8.210 nan 0.000 0.429 347 Q N 5.134 124.844 119.800 -0.149 0.000 2.330 347 Q HA 0.064 4.414 4.340 0.017 0.000 0.279 347 Q C -0.205 175.674 176.000 -0.203 0.000 1.024 347 Q CA 0.178 55.653 55.803 -0.547 0.000 0.900 347 Q CB 1.056 29.461 28.738 -0.555 0.000 1.221 347 Q HN 0.547 nan 8.270 nan 0.000 0.396 348 Q N 0.000 119.708 119.800 -0.154 0.000 2.315 348 Q HA 0.000 4.350 4.340 0.017 0.000 0.214 348 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 348 Q CB 0.000 28.755 28.738 0.028 0.000 1.108 348 Q HN 0.000 nan 8.270 nan 0.000 0.481