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 3iam_1_A DATA FIRST_RESID 2 DATA SEQUENCE TGPILSGLDP RFERTLYAHV GKEGSWTLDY YLRHGGYETA KRVLKEKTPD DATA SEQUENCE EVIEEVKRSG LRGRGGAGFP TGLKWSFMPK DDGKQHYLIC NADESEPGSF DATA SEQUENCE KDRYILEDVP HLLIEGMILA GYAIRATVGY IYVRGEYRRA ADRLEQAIKE DATA SEQUENCE ARARGYLGKN LFGTDFSFDL HVHRGAGAYI CGEETALMNS LEGLRANPRL DATA SEQUENCE KPPFPAQSGL WGKPTTINNV ETLASVVPIM ERGADWFAQM GTEQSKGMKL DATA SEQUENCE YQISGPVKRP GVYELPMGTT FRELIYEWAG GPLEPIQAII PGGSSTPPLP DATA SEQUENCE FTEEVLDTPM SYEHLQAKGS MLGTGGVILI PERVSMVDAM WNLTRFYAHE DATA SEQUENCE SCGKCTPCRE GVAGFMVNLF AKIGTGQGEE KDVENLEALL PLIEGRSFCP DATA SEQUENCE LADAAVWPVK GSLRHFKDQY LALAREKRPV PRPSLWR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.702 174.700 0.004 0.000 1.109 2 T CA 0.000 62.104 62.100 0.006 0.000 1.349 2 T CB 0.000 68.869 68.868 0.001 0.000 0.612 3 G N 0.655 109.454 108.800 -0.001 0.000 2.613 3 G HA2 0.470 4.429 3.960 -0.000 0.000 0.208 3 G HA3 0.470 4.429 3.960 -0.000 0.000 0.208 3 G C -1.145 173.752 174.900 -0.006 0.000 1.318 3 G CA 0.522 45.621 45.100 -0.002 0.000 0.559 3 G HN 0.576 nan 8.290 nan 0.000 1.015 4 P HA 0.524 nan 4.420 nan 0.000 0.172 4 P C -0.392 176.893 177.300 -0.026 0.000 1.002 4 P CA -0.063 63.027 63.100 -0.017 0.000 0.826 4 P CB 0.865 32.553 31.700 -0.019 0.000 0.751 5 I N -0.004 120.545 120.570 -0.035 0.000 2.509 5 I HA 0.294 4.464 4.170 -0.000 0.000 0.293 5 I C -0.495 175.583 176.117 -0.064 0.000 1.020 5 I CA -0.964 60.303 61.300 -0.054 0.000 1.088 5 I CB 2.270 40.236 38.000 -0.057 0.000 1.267 5 I HN -0.103 nan 8.210 nan 0.000 0.430 6 L N 4.938 126.111 121.223 -0.083 0.000 2.313 6 L HA 0.284 4.624 4.340 -0.000 0.000 0.282 6 L C 0.372 177.164 176.870 -0.130 0.000 1.092 6 L CA 0.595 55.383 54.840 -0.086 0.000 0.831 6 L CB 0.797 42.807 42.059 -0.081 0.000 1.159 6 L HN 0.674 nan 8.230 nan 0.000 0.442 7 S N 1.579 117.200 115.700 -0.131 0.000 3.073 7 S HA 0.507 4.977 4.470 -0.000 0.000 0.252 7 S C 0.480 174.968 174.600 -0.187 0.000 0.953 7 S CA 0.075 58.173 58.200 -0.170 0.000 1.105 7 S CB 1.106 64.219 63.200 -0.144 0.000 1.070 7 S HN 0.954 nan 8.310 nan 0.000 0.574 8 G N 1.273 109.953 108.800 -0.199 0.000 2.445 8 G HA2 0.171 4.131 3.960 -0.000 0.000 0.104 8 G HA3 0.171 4.131 3.960 -0.000 0.000 0.104 8 G C -0.705 174.145 174.900 -0.084 0.000 0.958 8 G CA -0.379 44.620 45.100 -0.168 0.000 1.324 8 G HN 0.154 nan 8.290 nan 0.000 0.549 9 L N 2.651 123.892 121.223 0.031 0.000 2.685 9 L HA 0.440 4.780 4.340 -0.000 0.000 0.233 9 L C 0.274 177.204 176.870 0.101 0.000 1.173 9 L CA -0.602 54.315 54.840 0.128 0.000 0.961 9 L CB -0.832 41.261 42.059 0.057 0.000 1.217 9 L HN 0.326 nan 8.230 nan 0.000 0.478 10 D N 1.373 121.814 120.400 0.069 0.000 2.571 10 D HA -0.040 4.600 4.640 -0.000 0.000 0.231 10 D C -1.285 175.098 176.300 0.139 0.000 1.133 10 D CA -0.472 53.578 54.000 0.083 0.000 0.862 10 D CB 1.414 42.259 40.800 0.075 0.000 1.179 10 D HN 0.213 nan 8.370 nan 0.000 0.474 11 P HA -0.096 nan 4.420 nan 0.000 0.230 11 P C 0.727 178.100 177.300 0.121 0.000 1.158 11 P CA 0.758 63.923 63.100 0.109 0.000 0.769 11 P CB 0.186 31.928 31.700 0.071 0.000 0.807 12 R N -1.988 118.587 120.500 0.125 0.000 2.334 12 R HA 0.200 4.540 4.340 -0.000 0.000 0.216 12 R C 0.686 177.082 176.300 0.159 0.000 0.905 12 R CA -0.474 55.697 56.100 0.118 0.000 1.064 12 R CB -0.780 29.571 30.300 0.085 0.000 1.046 12 R HN 0.044 nan 8.270 nan 0.000 0.508 13 F N 3.122 123.098 119.950 0.043 0.000 2.495 13 F HA 0.178 4.705 4.527 -0.000 0.000 0.365 13 F C -0.300 175.559 175.800 0.098 0.000 1.090 13 F CA -0.531 57.491 58.000 0.037 0.000 1.235 13 F CB 0.752 39.760 39.000 0.013 0.000 1.119 13 F HN -0.050 nan 8.300 nan 0.000 0.562 14 E N 5.749 125.552 120.200 -0.661 0.000 2.145 14 E HA 0.278 4.628 4.350 -0.000 0.000 0.270 14 E C -0.709 175.476 176.600 -0.693 0.000 0.906 14 E CA -1.040 55.088 56.400 -0.452 0.000 0.761 14 E CB 0.911 30.608 29.700 -0.006 0.000 1.116 14 E HN 0.430 nan 8.360 nan 0.000 0.408 15 R N 2.166 122.383 120.500 -0.473 0.000 2.538 15 R HA 0.066 4.406 4.340 -0.000 0.000 0.282 15 R C 0.198 176.440 176.300 -0.097 0.000 1.009 15 R CA 0.390 56.356 56.100 -0.223 0.000 1.063 15 R CB 0.215 30.482 30.300 -0.056 0.000 0.945 15 R HN 0.628 nan 8.270 nan 0.000 0.414 16 T N 0.890 115.446 114.554 0.003 0.000 3.280 16 T HA 0.121 4.471 4.350 -0.000 0.000 0.256 16 T C 1.887 176.613 174.700 0.044 0.000 0.995 16 T CA -0.097 62.022 62.100 0.033 0.000 1.144 16 T CB 0.030 69.009 68.868 0.186 0.000 1.140 16 T HN 0.280 nan 8.240 nan 0.000 0.423 17 L N -0.275 121.029 121.223 0.135 0.000 2.004 17 L HA 0.169 4.509 4.340 -0.000 0.000 0.205 17 L C 2.106 179.079 176.870 0.171 0.000 1.089 17 L CA 1.255 56.198 54.840 0.172 0.000 0.756 17 L CB -0.620 41.590 42.059 0.251 0.000 0.900 17 L HN 0.138 nan 8.230 nan 0.000 0.440 18 Y N 0.750 121.067 120.300 0.028 0.000 2.632 18 Y HA -0.000 4.550 4.550 -0.000 0.000 0.301 18 Y C 2.244 178.140 175.900 -0.007 0.000 1.172 18 Y CA 0.027 58.139 58.100 0.019 0.000 1.328 18 Y CB -0.882 37.584 38.460 0.010 0.000 1.016 18 Y HN 0.157 nan 8.280 nan 0.000 0.529 19 A N -0.315 122.524 122.820 0.031 0.000 1.915 19 A HA -0.286 4.034 4.320 -0.000 0.000 0.220 19 A C 1.612 179.187 177.584 -0.016 0.000 1.198 19 A CA 2.439 54.431 52.037 -0.076 0.000 0.647 19 A CB -0.852 17.974 19.000 -0.290 0.000 0.825 19 A HN 0.683 nan 8.150 nan 0.000 0.456 20 H N -2.164 116.929 119.070 0.039 0.000 2.586 20 H HA 0.336 4.892 4.556 -0.000 0.000 0.273 20 H C -0.086 175.191 175.328 -0.085 0.000 0.997 20 H CA -0.537 55.513 56.048 0.003 0.000 1.177 20 H CB 0.371 30.181 29.762 0.080 0.000 1.471 20 H HN 0.231 nan 8.280 nan 0.000 0.538 21 V N 1.162 121.057 119.914 -0.032 0.000 2.673 21 V HA 0.028 4.148 4.120 -0.000 0.000 0.303 21 V C 1.463 177.516 176.094 -0.069 0.000 1.046 21 V CA 1.535 63.747 62.300 -0.146 0.000 1.126 21 V CB 0.669 32.205 31.823 -0.478 0.000 0.934 21 V HN 0.826 nan 8.190 nan 0.000 0.487 22 G N 3.562 112.337 108.800 -0.043 0.000 2.184 22 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.264 22 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.264 22 G C 0.227 175.126 174.900 -0.001 0.000 0.975 22 G CA 0.040 45.131 45.100 -0.015 0.000 0.642 22 G HN 0.558 nan 8.290 nan 0.000 0.536 23 K N 0.979 121.359 120.400 -0.034 0.000 2.174 23 K HA 0.335 4.655 4.320 -0.000 0.000 0.275 23 K C 0.435 176.954 176.600 -0.135 0.000 1.015 23 K CA -0.664 55.584 56.287 -0.065 0.000 0.933 23 K CB 1.384 33.836 32.500 -0.081 0.000 1.025 23 K HN 0.470 nan 8.250 nan 0.000 0.463 24 E N 0.534 120.682 120.200 -0.087 0.000 2.585 24 E HA -0.017 4.333 4.350 -0.000 0.000 0.252 24 E C 0.409 176.822 176.600 -0.312 0.000 0.981 24 E CA 0.612 56.947 56.400 -0.109 0.000 0.943 24 E CB -0.015 29.660 29.700 -0.043 0.000 0.923 24 E HN 0.753 nan 8.360 nan 0.000 0.486 25 G N 3.648 112.106 108.800 -0.569 0.000 2.305 25 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.287 25 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.287 25 G C 0.753 174.940 174.900 -1.187 0.000 1.036 25 G CA 0.748 45.126 45.100 -1.203 0.000 0.887 25 G HN 0.676 nan 8.290 nan 0.000 0.505 26 S N -1.642 113.470 115.700 -0.980 0.000 2.447 26 S HA -0.086 4.384 4.470 -0.000 0.000 0.233 26 S C 1.824 176.120 174.600 -0.506 0.000 1.006 26 S CA 1.658 59.161 58.200 -1.160 0.000 0.957 26 S CB -0.549 62.289 63.200 -0.604 0.000 0.773 26 S HN 1.350 nan 8.310 nan 0.000 0.507 27 W N 2.062 123.263 121.300 -0.166 0.000 3.003 27 W HA 0.409 5.069 4.660 -0.000 0.000 0.257 27 W C -0.040 176.577 176.519 0.164 0.000 1.308 27 W CA -0.209 57.143 57.345 0.013 0.000 1.529 27 W CB -1.314 28.134 29.460 -0.020 0.000 1.115 27 W HN -0.164 nan 8.180 nan 0.000 0.659 28 T N 3.474 117.868 114.554 -0.265 0.000 2.946 28 T HA -0.153 4.197 4.350 -0.000 0.000 0.312 28 T C 1.370 176.160 174.700 0.150 0.000 1.066 28 T CA 0.143 62.219 62.100 -0.039 0.000 1.138 28 T CB 1.113 69.903 68.868 -0.130 0.000 1.014 28 T HN 0.167 nan 8.240 nan 0.000 0.544 29 L N 1.658 122.962 121.223 0.136 0.000 2.265 29 L HA -0.105 4.235 4.340 -0.000 0.000 0.215 29 L C 1.337 178.214 176.870 0.012 0.000 1.117 29 L CA 1.973 56.747 54.840 -0.110 0.000 0.782 29 L CB -0.702 41.337 42.059 -0.033 0.000 0.914 29 L HN 0.667 nan 8.230 nan 0.000 0.441 30 D N -1.464 118.973 120.400 0.062 0.000 2.137 30 D HA -0.226 4.414 4.640 -0.000 0.000 0.202 30 D C 1.892 178.230 176.300 0.064 0.000 0.970 30 D CA 1.119 55.150 54.000 0.052 0.000 0.837 30 D CB -0.232 40.588 40.800 0.034 0.000 0.981 30 D HN 0.328 nan 8.370 nan 0.000 0.475 31 Y N -0.123 120.162 120.300 -0.026 0.000 2.151 31 Y HA -0.371 4.179 4.550 -0.000 0.000 0.284 31 Y C 2.123 178.053 175.900 0.049 0.000 1.166 31 Y CA 1.503 59.596 58.100 -0.012 0.000 1.163 31 Y CB -0.210 38.183 38.460 -0.111 0.000 0.974 31 Y HN 0.032 nan 8.280 nan 0.000 0.511 32 Y N 0.197 120.593 120.300 0.160 0.000 2.200 32 Y HA -0.238 4.312 4.550 -0.000 0.000 0.290 32 Y C 2.177 178.057 175.900 -0.034 0.000 1.137 32 Y CA 1.740 59.887 58.100 0.079 0.000 1.163 32 Y CB -0.546 37.901 38.460 -0.022 0.000 0.988 32 Y HN 0.146 nan 8.280 nan 0.000 0.518 33 L N -0.658 120.552 121.223 -0.022 0.000 2.046 33 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 33 L C 2.553 179.334 176.870 -0.147 0.000 1.077 33 L CA 1.506 56.300 54.840 -0.077 0.000 0.747 33 L CB -0.429 41.644 42.059 0.023 0.000 0.896 33 L HN 0.153 nan 8.230 nan 0.000 0.432 34 R N -0.769 119.634 120.500 -0.161 0.000 2.075 34 R HA -0.155 4.185 4.340 -0.000 0.000 0.230 34 R C 1.998 178.092 176.300 -0.344 0.000 1.140 34 R CA 1.432 57.386 56.100 -0.244 0.000 0.928 34 R CB -0.444 29.692 30.300 -0.274 0.000 0.834 34 R HN 0.300 nan 8.270 nan 0.000 0.429 35 H N -1.380 117.428 119.070 -0.438 0.000 2.568 35 H HA 0.056 4.612 4.556 -0.000 0.000 0.275 35 H C 0.978 176.147 175.328 -0.264 0.000 1.028 35 H CA 0.962 56.772 56.048 -0.397 0.000 1.173 35 H CB 0.374 29.751 29.762 -0.641 0.000 1.335 35 H HN 0.531 nan 8.280 nan 0.000 0.614 36 G N -2.395 106.257 108.800 -0.247 0.000 4.366 36 G HA2 0.220 4.180 3.960 -0.000 0.000 0.194 36 G HA3 0.220 4.180 3.960 -0.000 0.000 0.194 36 G C 0.512 175.217 174.900 -0.324 0.000 1.275 36 G CA -0.148 44.792 45.100 -0.266 0.000 0.847 36 G HN 0.743 nan 8.290 nan 0.000 0.299 37 G N -0.865 107.605 108.800 -0.551 0.000 2.795 37 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.664 37 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.664 37 G C -0.006 174.754 174.900 -0.235 0.000 1.381 37 G CA 0.090 44.974 45.100 -0.360 0.000 0.853 37 G HN 1.035 nan 8.290 nan 0.000 0.545 38 Y N 0.765 121.017 120.300 -0.079 0.000 2.544 38 Y HA 0.174 4.724 4.550 -0.000 0.000 0.356 38 Y C 2.238 178.153 175.900 0.025 0.000 1.173 38 Y CA 1.041 59.177 58.100 0.060 0.000 1.318 38 Y CB 0.039 38.526 38.460 0.045 0.000 1.207 38 Y HN 0.703 nan 8.280 nan 0.000 0.490 39 E N -0.063 120.165 120.200 0.047 0.000 2.077 39 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 39 E C 2.063 178.619 176.600 -0.073 0.000 0.989 39 E CA 2.072 58.461 56.400 -0.018 0.000 0.800 39 E CB -0.106 29.560 29.700 -0.057 0.000 0.746 39 E HN 0.365 nan 8.360 nan 0.000 0.452 40 T N -0.051 114.465 114.554 -0.064 0.000 2.788 40 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 40 T C 1.843 176.485 174.700 -0.097 0.000 1.044 40 T CA 1.321 63.376 62.100 -0.075 0.000 1.139 40 T CB -0.362 68.474 68.868 -0.054 0.000 0.867 40 T HN 0.289 nan 8.240 nan 0.000 0.454 41 A N 1.575 124.354 122.820 -0.069 0.000 1.897 41 A HA -0.001 4.319 4.320 -0.000 0.000 0.215 41 A C 2.240 179.549 177.584 -0.459 0.000 1.181 41 A CA 1.465 53.437 52.037 -0.108 0.000 0.620 41 A CB -0.480 18.611 19.000 0.153 0.000 0.821 41 A HN 0.424 nan 8.150 nan 0.000 0.443 42 K N -0.214 119.729 120.400 -0.761 0.000 1.987 42 K HA -0.219 4.101 4.320 -0.000 0.000 0.216 42 K C 2.264 178.543 176.600 -0.534 0.000 1.051 42 K CA 1.598 57.172 56.287 -1.189 0.000 0.942 42 K CB -0.317 31.752 32.500 -0.719 0.000 0.722 42 K HN 0.390 nan 8.250 nan 0.000 0.444 43 R N 0.025 120.344 120.500 -0.303 0.000 2.179 43 R HA -0.232 4.108 4.340 -0.000 0.000 0.238 43 R C 2.296 178.489 176.300 -0.178 0.000 1.119 43 R CA 2.577 58.567 56.100 -0.183 0.000 0.915 43 R CB -0.979 29.244 30.300 -0.128 0.000 0.870 43 R HN 0.165 nan 8.270 nan 0.000 0.432 44 V N 1.467 121.275 119.914 -0.177 0.000 2.392 44 V HA -0.234 3.886 4.120 -0.000 0.000 0.249 44 V C 2.383 178.334 176.094 -0.238 0.000 1.059 44 V CA 1.692 63.904 62.300 -0.146 0.000 1.051 44 V CB -0.564 31.197 31.823 -0.102 0.000 0.658 44 V HN 0.349 nan 8.190 nan 0.000 0.455 45 L N -0.370 120.627 121.223 -0.377 0.000 2.191 45 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 45 L C 2.470 179.173 176.870 -0.278 0.000 1.103 45 L CA 1.587 56.107 54.840 -0.533 0.000 0.769 45 L CB -0.504 41.326 42.059 -0.382 0.000 0.908 45 L HN 0.421 nan 8.230 nan 0.000 0.438 46 K N -0.787 119.510 120.400 -0.171 0.000 2.242 46 K HA 0.028 4.348 4.320 -0.000 0.000 0.200 46 K C 1.484 178.059 176.600 -0.041 0.000 1.050 46 K CA 0.456 56.698 56.287 -0.074 0.000 0.981 46 K CB 0.302 32.766 32.500 -0.060 0.000 0.795 46 K HN 0.329 nan 8.250 nan 0.000 0.477 47 E N 1.139 121.309 120.200 -0.051 0.000 2.062 47 E HA 0.042 4.392 4.350 -0.000 0.000 0.196 47 E C -0.011 176.597 176.600 0.013 0.000 0.949 47 E CA 0.012 56.401 56.400 -0.018 0.000 0.889 47 E CB 0.249 29.932 29.700 -0.028 0.000 0.928 47 E HN -0.124 nan 8.360 nan 0.000 0.476 48 K N 1.827 122.238 120.400 0.020 0.000 2.414 48 K HA 0.038 4.358 4.320 -0.000 0.000 0.272 48 K C 0.148 176.827 176.600 0.131 0.000 0.993 48 K CA 0.174 56.496 56.287 0.059 0.000 0.964 48 K CB 0.704 33.239 32.500 0.057 0.000 0.925 48 K HN 0.166 nan 8.250 nan 0.000 0.487 49 T N 0.556 115.170 114.554 0.100 0.000 2.847 49 T HA 0.294 4.644 4.350 -0.000 0.000 0.279 49 T C -1.654 173.038 174.700 -0.013 0.000 0.984 49 T CA -2.008 60.141 62.100 0.082 0.000 0.988 49 T CB 0.822 69.700 68.868 0.017 0.000 1.040 49 T HN 0.221 nan 8.240 nan 0.000 0.528 50 P HA -0.121 nan 4.420 nan 0.000 0.213 50 P C 1.241 178.451 177.300 -0.149 0.000 1.176 50 P CA 1.389 64.218 63.100 -0.452 0.000 0.919 50 P CB -0.039 31.356 31.700 -0.509 0.000 0.791 51 D N -0.614 119.730 120.400 -0.093 0.000 2.182 51 D HA -0.182 4.457 4.640 -0.000 0.000 0.201 51 D C 1.868 178.167 176.300 -0.003 0.000 0.986 51 D CA 1.050 55.032 54.000 -0.030 0.000 0.847 51 D CB -0.277 40.508 40.800 -0.026 0.000 0.942 51 D HN 0.398 nan 8.370 nan 0.000 0.467 52 E N 0.391 120.591 120.200 0.002 0.000 2.051 52 E HA -0.124 4.226 4.350 -0.000 0.000 0.192 52 E C 2.232 178.855 176.600 0.038 0.000 0.991 52 E CA 0.505 56.917 56.400 0.020 0.000 0.799 52 E CB -0.051 29.666 29.700 0.028 0.000 0.748 52 E HN 0.035 nan 8.360 nan 0.000 0.449 53 V N 1.334 121.285 119.914 0.062 0.000 2.626 53 V HA -0.195 3.925 4.120 -0.000 0.000 0.252 53 V C 1.968 178.143 176.094 0.135 0.000 1.067 53 V CA 1.184 63.546 62.300 0.103 0.000 1.081 53 V CB -0.247 31.667 31.823 0.152 0.000 0.686 53 V HN 0.240 nan 8.190 nan 0.000 0.468 54 I N -0.432 120.217 120.570 0.131 0.000 2.252 54 I HA -0.141 4.029 4.170 -0.000 0.000 0.245 54 I C 2.646 178.780 176.117 0.029 0.000 1.102 54 I CA 1.331 62.725 61.300 0.155 0.000 1.385 54 I CB -0.401 37.687 38.000 0.146 0.000 1.064 54 I HN 0.301 nan 8.210 nan 0.000 0.414 55 E N 0.685 120.893 120.200 0.013 0.000 2.038 55 E HA -0.290 4.060 4.350 -0.000 0.000 0.195 55 E C 1.992 178.576 176.600 -0.025 0.000 1.000 55 E CA 1.501 57.892 56.400 -0.015 0.000 0.803 55 E CB -0.300 29.396 29.700 -0.006 0.000 0.750 55 E HN 0.419 nan 8.360 nan 0.000 0.448 56 E N 0.360 120.556 120.200 -0.007 0.000 2.118 56 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 56 E C 2.015 178.581 176.600 -0.056 0.000 0.992 56 E CA 0.984 57.377 56.400 -0.012 0.000 0.804 56 E CB 0.031 29.737 29.700 0.009 0.000 0.741 56 E HN 0.021 nan 8.360 nan 0.000 0.458 57 V N 0.729 120.592 119.914 -0.085 0.000 2.453 57 V HA -0.187 3.933 4.120 -0.000 0.000 0.247 57 V C 2.390 178.346 176.094 -0.230 0.000 1.048 57 V CA 1.923 64.100 62.300 -0.206 0.000 1.049 57 V CB -0.485 31.146 31.823 -0.320 0.000 0.672 57 V HN 0.260 nan 8.190 nan 0.000 0.457 58 K N 0.317 120.614 120.400 -0.172 0.000 2.025 58 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 58 K C 2.441 178.984 176.600 -0.096 0.000 1.049 58 K CA 1.289 57.485 56.287 -0.151 0.000 0.933 58 K CB -0.100 32.327 32.500 -0.121 0.000 0.714 58 K HN 0.334 nan 8.250 nan 0.000 0.438 59 R N 0.519 120.981 120.500 -0.062 0.000 2.105 59 R HA -0.125 4.215 4.340 -0.000 0.000 0.239 59 R C 2.532 178.833 176.300 0.002 0.000 1.135 59 R CA 1.739 57.825 56.100 -0.024 0.000 0.967 59 R CB -0.446 29.850 30.300 -0.007 0.000 0.861 59 R HN 0.366 nan 8.270 nan 0.000 0.442 60 S N -0.253 115.440 115.700 -0.012 0.000 2.400 60 S HA -0.095 4.375 4.470 -0.000 0.000 0.232 60 S C 1.525 176.217 174.600 0.155 0.000 1.025 60 S CA 1.109 59.349 58.200 0.067 0.000 0.993 60 S CB -0.308 62.795 63.200 -0.162 0.000 0.808 60 S HN 0.574 nan 8.310 nan 0.000 0.478 61 G N 0.497 109.320 108.800 0.037 0.000 2.171 61 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.238 61 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.238 61 G C -0.272 174.702 174.900 0.123 0.000 1.039 61 G CA 0.102 45.238 45.100 0.061 0.000 0.759 61 G HN 0.826 nan 8.290 nan 0.000 0.501 62 L N 0.530 121.766 121.223 0.021 0.000 2.416 62 L HA 0.740 5.080 4.340 -0.000 0.000 0.272 62 L C 0.593 177.477 176.870 0.023 0.000 1.161 62 L CA -0.255 54.604 54.840 0.033 0.000 0.845 62 L CB 0.353 42.277 42.059 -0.225 0.000 1.119 62 L HN 0.319 nan 8.230 nan 0.000 0.464 63 R N 3.480 124.062 120.500 0.137 0.000 2.670 63 R HA 0.527 4.867 4.340 -0.000 0.000 0.289 63 R C -0.186 176.239 176.300 0.207 0.000 0.965 63 R CA -0.647 55.551 56.100 0.165 0.000 0.899 63 R CB 1.466 31.943 30.300 0.296 0.000 1.173 63 R HN 0.923 nan 8.270 nan 0.000 0.456 64 G N 2.504 111.404 108.800 0.166 0.000 2.113 64 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.263 64 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.263 64 G C 0.468 175.476 174.900 0.180 0.000 0.954 64 G CA -0.110 45.091 45.100 0.168 0.000 0.996 64 G HN 0.413 nan 8.290 nan 0.000 0.381 65 R N 2.801 123.406 120.500 0.176 0.000 2.325 65 R HA 0.019 4.359 4.340 -0.000 0.000 0.214 65 R C 2.267 178.642 176.300 0.125 0.000 0.961 65 R CA 0.354 56.552 56.100 0.164 0.000 1.086 65 R CB -0.331 30.042 30.300 0.122 0.000 1.037 65 R HN 0.586 nan 8.270 nan 0.000 0.493 66 G N 0.244 109.117 108.800 0.121 0.000 2.498 66 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.219 66 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.219 66 G C 1.052 176.004 174.900 0.087 0.000 1.119 66 G CA 0.974 46.133 45.100 0.099 0.000 0.766 66 G HN 0.475 nan 8.290 nan 0.000 0.552 67 G N -1.153 107.698 108.800 0.084 0.000 2.253 67 G HA2 0.020 3.980 3.960 -0.000 0.000 0.209 67 G HA3 0.020 3.980 3.960 -0.000 0.000 0.209 67 G C 1.340 176.241 174.900 0.002 0.000 0.997 67 G CA 1.050 46.191 45.100 0.069 0.000 0.640 67 G HN 1.100 nan 8.290 nan 0.000 0.496 68 A N 0.381 123.206 122.820 0.008 0.000 1.854 68 A HA 0.492 4.812 4.320 -0.000 0.000 0.214 68 A C 2.709 180.221 177.584 -0.120 0.000 1.192 68 A CA 2.664 54.701 52.037 -0.001 0.000 0.611 68 A CB -0.801 18.238 19.000 0.064 0.000 0.832 68 A HN 2.475 nan 8.150 nan 0.000 0.442 69 G N -2.160 106.538 108.800 -0.171 0.000 2.248 69 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.252 69 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.252 69 G C -0.176 174.684 174.900 -0.066 0.000 1.085 69 G CA 0.126 44.984 45.100 -0.404 0.000 0.845 69 G HN 0.829 nan 8.290 nan 0.000 0.494 70 F N 1.123 121.042 119.950 -0.052 0.000 2.411 70 F HA 0.612 5.139 4.527 -0.000 0.000 0.352 70 F C -1.916 173.897 175.800 0.021 0.000 1.123 70 F CA -2.795 55.206 58.000 0.001 0.000 1.044 70 F CB 1.718 40.736 39.000 0.030 0.000 1.135 70 F HN -0.059 nan 8.300 nan 0.000 0.461 71 P HA -0.140 nan 4.420 nan 0.000 0.220 71 P C 0.942 178.175 177.300 -0.111 0.000 1.000 71 P CA 0.895 63.840 63.100 -0.258 0.000 1.063 71 P CB -0.184 31.260 31.700 -0.428 0.000 1.023 72 T N -0.033 114.460 114.554 -0.101 0.000 2.897 72 T HA -0.161 4.189 4.350 -0.000 0.000 0.271 72 T C 1.997 176.360 174.700 -0.562 0.000 1.084 72 T CA 1.420 63.385 62.100 -0.226 0.000 1.123 72 T CB -0.809 67.883 68.868 -0.293 0.000 0.865 72 T HN 0.334 nan 8.240 nan 0.000 0.496 73 G N 1.716 110.249 108.800 -0.445 0.000 2.484 73 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.215 73 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.215 73 G C 1.372 176.132 174.900 -0.232 0.000 1.219 73 G CA 0.821 45.679 45.100 -0.403 0.000 0.791 73 G HN 0.478 nan 8.290 nan 0.000 0.550 74 L N 0.870 121.978 121.223 -0.192 0.000 2.129 74 L HA -0.020 4.320 4.340 -0.000 0.000 0.212 74 L C 2.624 179.420 176.870 -0.124 0.000 1.087 74 L CA 2.337 57.051 54.840 -0.211 0.000 0.757 74 L CB -0.457 41.480 42.059 -0.203 0.000 0.896 74 L HN 0.292 nan 8.230 nan 0.000 0.434 75 K N -1.560 118.975 120.400 0.225 0.000 2.002 75 K HA -0.213 4.107 4.320 -0.000 0.000 0.209 75 K C 1.928 178.840 176.600 0.520 0.000 1.048 75 K CA 1.875 58.497 56.287 0.559 0.000 0.930 75 K CB -0.347 32.442 32.500 0.482 0.000 0.714 75 K HN 0.350 nan 8.250 nan 0.000 0.438 76 W N 0.749 122.123 121.300 0.124 0.000 2.374 76 W HA -0.044 4.616 4.660 -0.000 0.000 0.288 76 W C 2.499 179.026 176.519 0.014 0.000 1.218 76 W CA 0.919 58.310 57.345 0.078 0.000 1.245 76 W CB -1.405 28.080 29.460 0.042 0.000 1.126 76 W HN 0.186 nan 8.180 nan 0.000 0.545 77 S N 0.027 115.788 115.700 0.102 0.000 2.440 77 S HA -0.221 4.248 4.470 -0.000 0.000 0.240 77 S C 1.698 176.228 174.600 -0.117 0.000 1.014 77 S CA 1.252 59.389 58.200 -0.106 0.000 0.980 77 S CB -0.544 62.461 63.200 -0.325 0.000 0.775 77 S HN 0.094 nan 8.310 nan 0.000 0.499 78 F N 1.316 121.333 119.950 0.111 0.000 2.558 78 F HA 0.341 4.868 4.527 -0.000 0.000 0.298 78 F C 1.328 177.158 175.800 0.051 0.000 1.119 78 F CA 0.136 58.171 58.000 0.059 0.000 1.451 78 F CB -0.382 38.634 39.000 0.027 0.000 1.091 78 F HN 0.170 nan 8.300 nan 0.000 0.563 79 M N 1.382 121.116 119.600 0.223 0.000 2.249 79 M HA 0.119 4.599 4.480 -0.000 0.000 0.340 79 M C -2.085 174.286 176.300 0.118 0.000 1.166 79 M CA -1.849 53.525 55.300 0.123 0.000 1.115 79 M CB -0.544 32.115 32.600 0.098 0.000 1.606 79 M HN -0.238 nan 8.290 nan 0.000 0.448 80 P HA 0.067 nan 4.420 nan 0.000 0.268 80 P C 0.293 177.710 177.300 0.194 0.000 1.205 80 P CA -0.087 63.102 63.100 0.148 0.000 0.771 80 P CB 0.594 32.393 31.700 0.166 0.000 0.858 81 K N 1.588 122.062 120.400 0.122 0.000 1.979 81 K HA 0.028 4.348 4.320 -0.000 0.000 0.213 81 K C 0.129 176.771 176.600 0.070 0.000 1.036 81 K CA 1.674 58.010 56.287 0.081 0.000 0.954 81 K CB -0.369 32.158 32.500 0.045 0.000 0.743 81 K HN 0.482 nan 8.250 nan 0.000 0.443 82 D N 1.422 121.854 120.400 0.053 0.000 2.358 82 D HA 0.091 4.731 4.640 -0.000 0.000 0.253 82 D C -0.732 175.590 176.300 0.037 0.000 1.288 82 D CA -0.138 53.875 54.000 0.021 0.000 0.950 82 D CB 1.220 42.023 40.800 0.005 0.000 1.197 82 D HN 0.232 nan 8.370 nan 0.000 0.550 83 D N 0.092 120.523 120.400 0.052 0.000 2.535 83 D HA 0.143 4.782 4.640 -0.000 0.000 0.229 83 D C 1.197 177.526 176.300 0.049 0.000 1.238 83 D CA -0.612 53.430 54.000 0.070 0.000 0.824 83 D CB 0.159 41.033 40.800 0.123 0.000 1.045 83 D HN 0.441 nan 8.370 nan 0.000 0.500 84 G N 1.119 109.923 108.800 0.007 0.000 2.395 84 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.300 84 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.300 84 G C -0.150 174.758 174.900 0.013 0.000 0.998 84 G CA 0.407 45.504 45.100 -0.004 0.000 1.046 84 G HN 0.430 nan 8.290 nan 0.000 0.513 85 K N -0.573 119.831 120.400 0.008 0.000 2.371 85 K HA 0.410 4.730 4.320 -0.000 0.000 0.251 85 K C 0.252 176.875 176.600 0.038 0.000 0.934 85 K CA -1.044 55.293 56.287 0.083 0.000 0.798 85 K CB 1.615 34.244 32.500 0.215 0.000 1.204 85 K HN 0.197 nan 8.250 nan 0.000 0.427 86 Q N 2.522 122.365 119.800 0.072 0.000 2.315 86 Q HA -0.018 4.322 4.340 -0.000 0.000 0.289 86 Q C -1.162 174.967 176.000 0.215 0.000 1.044 86 Q CA 1.259 57.070 55.803 0.014 0.000 0.920 86 Q CB 0.332 29.052 28.738 -0.031 0.000 1.214 86 Q HN 0.515 nan 8.270 nan 0.000 0.392 87 H N 2.447 121.450 119.070 -0.113 0.000 2.622 87 H HA 0.412 4.968 4.556 -0.000 0.000 0.363 87 H C -1.187 174.076 175.328 -0.108 0.000 1.151 87 H CA -0.941 55.097 56.048 -0.017 0.000 1.184 87 H CB 1.264 31.056 29.762 0.049 0.000 1.643 87 H HN 0.614 nan 8.280 nan 0.000 0.531 88 Y N 1.177 121.653 120.300 0.293 0.000 2.446 88 Y HA 0.277 4.827 4.550 -0.000 0.000 0.345 88 Y C -0.614 175.429 175.900 0.238 0.000 0.984 88 Y CA -0.959 57.320 58.100 0.298 0.000 1.058 88 Y CB 1.761 40.426 38.460 0.343 0.000 1.220 88 Y HN 0.341 nan 8.280 nan 0.000 0.455 89 L N 4.163 125.644 121.223 0.429 0.000 2.325 89 L HA 0.699 5.039 4.340 -0.000 0.000 0.278 89 L C -1.303 175.774 176.870 0.344 0.000 1.023 89 L CA -0.475 54.550 54.840 0.309 0.000 0.811 89 L CB 0.950 43.175 42.059 0.276 0.000 1.249 89 L HN 0.564 nan 8.230 nan 0.000 0.431 90 I N 4.387 125.110 120.570 0.255 0.000 2.466 90 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 90 I C -0.904 175.341 176.117 0.213 0.000 1.026 90 I CA -0.594 60.852 61.300 0.243 0.000 1.078 90 I CB 1.837 39.931 38.000 0.155 0.000 1.249 90 I HN 0.608 nan 8.210 nan 0.000 0.429 91 C N 6.363 125.802 119.300 0.231 0.000 2.394 91 C HA 0.291 4.751 4.460 -0.000 0.000 0.362 91 C C 0.493 175.599 174.990 0.193 0.000 1.268 91 C CA -0.479 58.663 59.018 0.206 0.000 1.828 91 C CB -0.457 27.406 27.740 0.205 0.000 2.442 91 C HN 0.715 nan 8.230 nan 0.000 0.549 92 N N 4.040 122.836 118.700 0.162 0.000 2.555 92 N HA 0.325 5.065 4.740 -0.000 0.000 0.244 92 N C 0.249 175.854 175.510 0.158 0.000 1.114 92 N CA 0.078 53.213 53.050 0.141 0.000 0.963 92 N CB 0.927 39.465 38.487 0.085 0.000 1.276 92 N HN 0.811 nan 8.380 nan 0.000 0.510 93 A N 2.783 125.718 122.820 0.192 0.000 2.610 93 A HA 0.137 4.457 4.320 -0.000 0.000 0.286 93 A C 0.127 177.814 177.584 0.171 0.000 1.306 93 A CA -0.516 51.631 52.037 0.184 0.000 0.942 93 A CB -0.173 18.933 19.000 0.178 0.000 1.112 93 A HN 0.547 nan 8.150 nan 0.000 0.527 94 D N 0.621 121.120 120.400 0.165 0.000 2.443 94 D HA 0.251 4.891 4.640 -0.000 0.000 0.221 94 D C -0.321 176.007 176.300 0.046 0.000 1.097 94 D CA -0.009 54.053 54.000 0.103 0.000 0.865 94 D CB 0.446 41.376 40.800 0.217 0.000 1.034 94 D HN 0.336 nan 8.370 nan 0.000 0.511 95 E N 2.804 123.005 120.200 0.003 0.000 2.121 95 E HA 0.282 4.632 4.350 -0.000 0.000 0.255 95 E C -0.591 176.042 176.600 0.055 0.000 0.906 95 E CA -0.361 56.084 56.400 0.076 0.000 0.745 95 E CB 0.556 30.378 29.700 0.203 0.000 1.155 95 E HN 0.337 nan 8.360 nan 0.000 0.424 96 S N 2.777 118.533 115.700 0.094 0.000 2.666 96 S HA 0.038 4.508 4.470 -0.000 0.000 0.239 96 S C 0.146 174.975 174.600 0.382 0.000 1.031 96 S CA -0.515 57.802 58.200 0.196 0.000 1.015 96 S CB 0.361 63.685 63.200 0.207 0.000 0.981 96 S HN 0.499 nan 8.310 nan 0.000 0.547 97 E N 3.985 124.374 120.200 0.315 0.000 2.406 97 E HA 0.153 4.503 4.350 -0.000 0.000 0.258 97 E C -2.793 173.906 176.600 0.165 0.000 1.043 97 E CA -2.091 54.508 56.400 0.331 0.000 0.929 97 E CB 0.111 29.962 29.700 0.251 0.000 0.969 97 E HN 0.050 nan 8.360 nan 0.000 0.462 98 P HA 0.088 nan 4.420 nan 0.000 0.260 98 P C 0.250 177.564 177.300 0.024 0.000 1.185 98 P CA 1.115 64.161 63.100 -0.090 0.000 0.763 98 P CB 0.684 32.133 31.700 -0.417 0.000 0.776 99 G N 1.872 110.749 108.800 0.129 0.000 2.131 99 G HA2 -0.167 3.792 3.960 -0.000 0.000 0.223 99 G HA3 -0.167 3.792 3.960 -0.000 0.000 0.223 99 G C 0.108 175.125 174.900 0.196 0.000 0.990 99 G CA 0.087 45.307 45.100 0.201 0.000 0.671 99 G HN 0.792 nan 8.290 nan 0.000 0.521 100 S N -0.244 115.579 115.700 0.205 0.000 2.746 100 S HA 0.700 5.170 4.470 -0.000 0.000 0.273 100 S C -0.170 174.507 174.600 0.130 0.000 1.172 100 S CA -0.137 58.075 58.200 0.020 0.000 1.116 100 S CB 0.054 63.294 63.200 0.067 0.000 1.057 100 S HN 1.385 nan 8.310 nan 0.000 0.483 101 F N 3.975 124.015 119.950 0.149 0.000 2.777 101 F HA 0.488 5.015 4.527 -0.000 0.000 0.361 101 F C 1.314 177.237 175.800 0.205 0.000 1.254 101 F CA -0.818 57.292 58.000 0.183 0.000 1.181 101 F CB 0.073 39.183 39.000 0.183 0.000 1.082 101 F HN 0.439 nan 8.300 nan 0.000 0.510 102 K N 0.054 120.460 120.400 0.010 0.000 2.365 102 K HA 0.001 4.321 4.320 -0.000 0.000 0.197 102 K C 0.221 176.979 176.600 0.262 0.000 1.042 102 K CA 1.129 57.466 56.287 0.084 0.000 0.987 102 K CB -0.214 32.206 32.500 -0.134 0.000 0.779 102 K HN 0.252 nan 8.250 nan 0.000 0.484 103 D N 1.709 122.235 120.400 0.210 0.000 2.271 103 D HA -0.076 4.564 4.640 -0.000 0.000 0.206 103 D C 1.997 178.380 176.300 0.138 0.000 0.967 103 D CA 0.576 54.697 54.000 0.203 0.000 0.867 103 D CB -0.064 40.852 40.800 0.193 0.000 0.960 103 D HN 0.310 nan 8.370 nan 0.000 0.509 104 R N 0.756 121.272 120.500 0.026 0.000 2.133 104 R HA -0.248 4.092 4.340 -0.000 0.000 0.245 104 R C 1.759 177.821 176.300 -0.396 0.000 1.137 104 R CA 1.685 57.522 56.100 -0.438 0.000 0.947 104 R CB -0.896 28.861 30.300 -0.906 0.000 0.865 104 R HN 0.190 nan 8.270 nan 0.000 0.437 105 Y N -0.139 120.156 120.300 -0.009 0.000 2.519 105 Y HA 0.141 4.691 4.550 -0.000 0.000 0.287 105 Y C 1.996 177.791 175.900 -0.173 0.000 1.128 105 Y CA 0.592 58.636 58.100 -0.093 0.000 1.282 105 Y CB -0.058 38.373 38.460 -0.047 0.000 1.027 105 Y HN 0.041 nan 8.280 nan 0.000 0.551 106 I N -0.502 120.098 120.570 0.050 0.000 2.226 106 I HA -0.302 3.868 4.170 -0.000 0.000 0.245 106 I C 1.968 178.081 176.117 -0.007 0.000 1.100 106 I CA 1.366 62.673 61.300 0.013 0.000 1.374 106 I CB -0.353 37.715 38.000 0.113 0.000 1.057 106 I HN 0.184 nan 8.210 nan 0.000 0.413 107 L N -0.099 121.114 121.223 -0.016 0.000 2.093 107 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 107 L C 2.350 179.163 176.870 -0.094 0.000 1.085 107 L CA 1.367 56.182 54.840 -0.042 0.000 0.755 107 L CB -0.591 41.453 42.059 -0.026 0.000 0.904 107 L HN 0.256 nan 8.230 nan 0.000 0.435 108 E N -0.192 119.927 120.200 -0.136 0.000 2.216 108 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 108 E C 0.687 177.206 176.600 -0.134 0.000 0.988 108 E CA 0.933 57.222 56.400 -0.184 0.000 0.834 108 E CB 0.235 29.808 29.700 -0.211 0.000 0.772 108 E HN 0.554 nan 8.360 nan 0.000 0.479 109 D N -0.639 119.749 120.400 -0.020 0.000 2.510 109 D HA 0.023 4.663 4.640 -0.000 0.000 0.234 109 D C 0.345 176.711 176.300 0.110 0.000 1.178 109 D CA 0.345 54.402 54.000 0.096 0.000 0.816 109 D CB 1.762 42.594 40.800 0.054 0.000 1.143 109 D HN 0.051 nan 8.370 nan 0.000 0.526 110 V N -1.848 118.099 119.914 0.054 0.000 3.535 110 V HA 0.257 4.377 4.120 -0.000 0.000 0.439 110 V C -2.632 173.455 176.094 -0.012 0.000 1.462 110 V CA -1.125 61.214 62.300 0.065 0.000 1.966 110 V CB 1.365 33.238 31.823 0.082 0.000 1.026 110 V HN -0.304 nan 8.190 nan 0.000 0.579 111 P HA -0.110 nan 4.420 nan 0.000 0.215 111 P C 1.503 178.673 177.300 -0.216 0.000 1.157 111 P CA 1.783 64.809 63.100 -0.124 0.000 0.868 111 P CB -0.002 31.592 31.700 -0.175 0.000 0.788 112 H N -1.117 117.803 119.070 -0.250 0.000 2.457 112 H HA -0.094 4.462 4.556 -0.000 0.000 0.297 112 H C 1.933 176.821 175.328 -0.734 0.000 1.092 112 H CA 0.969 56.710 56.048 -0.512 0.000 1.309 112 H CB -0.726 28.532 29.762 -0.840 0.000 1.382 112 H HN 0.066 nan 8.280 nan 0.000 0.535 113 L N 0.788 121.726 121.223 -0.474 0.000 2.046 113 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 113 L C 2.373 179.216 176.870 -0.045 0.000 1.077 113 L CA 1.245 55.979 54.840 -0.177 0.000 0.747 113 L CB -0.777 41.298 42.059 0.027 0.000 0.896 113 L HN 0.190 nan 8.230 nan 0.000 0.432 114 L N -0.964 120.245 121.223 -0.023 0.000 2.027 114 L HA -0.222 4.118 4.340 -0.000 0.000 0.206 114 L C 2.526 179.450 176.870 0.091 0.000 1.074 114 L CA 1.831 56.703 54.840 0.054 0.000 0.745 114 L CB -0.252 41.840 42.059 0.055 0.000 0.898 114 L HN 0.321 nan 8.230 nan 0.000 0.433 115 I N -0.106 120.510 120.570 0.075 0.000 2.208 115 I HA -0.356 3.813 4.170 -0.000 0.000 0.245 115 I C 2.452 178.739 176.117 0.282 0.000 1.097 115 I CA 1.547 62.975 61.300 0.214 0.000 1.363 115 I CB -0.394 37.768 38.000 0.270 0.000 1.051 115 I HN 0.387 nan 8.210 nan 0.000 0.413 116 E N 1.322 121.607 120.200 0.143 0.000 2.038 116 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 116 E C 2.284 178.977 176.600 0.154 0.000 1.000 116 E CA 1.717 58.204 56.400 0.144 0.000 0.803 116 E CB -0.328 29.334 29.700 -0.063 0.000 0.750 116 E HN 0.466 nan 8.360 nan 0.000 0.448 117 G N 0.603 109.477 108.800 0.123 0.000 2.446 117 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 117 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 117 G C 1.570 176.542 174.900 0.120 0.000 1.168 117 G CA 1.202 46.382 45.100 0.133 0.000 0.771 117 G HN 0.234 nan 8.290 nan 0.000 0.551 118 M N 0.053 119.735 119.600 0.137 0.000 2.229 118 M HA 0.082 4.562 4.480 -0.000 0.000 0.264 118 M C 2.519 178.721 176.300 -0.163 0.000 1.063 118 M CA 0.905 56.265 55.300 0.101 0.000 1.114 118 M CB -0.387 32.384 32.600 0.285 0.000 1.387 118 M HN 0.203 nan 8.290 nan 0.000 0.420 119 I N 0.425 120.955 120.570 -0.067 0.000 2.142 119 I HA -0.306 3.863 4.170 -0.000 0.000 0.240 119 I C 2.354 178.374 176.117 -0.162 0.000 1.078 119 I CA 1.398 62.576 61.300 -0.203 0.000 1.343 119 I CB -0.553 37.576 38.000 0.216 0.000 1.046 119 I HN 0.277 nan 8.210 nan 0.000 0.405 120 L N 0.818 122.022 121.223 -0.032 0.000 1.956 120 L HA -0.273 4.067 4.340 -0.000 0.000 0.216 120 L C 2.938 179.759 176.870 -0.082 0.000 1.073 120 L CA 1.836 56.672 54.840 -0.007 0.000 0.762 120 L CB -0.789 41.317 42.059 0.078 0.000 0.889 120 L HN 0.266 nan 8.230 nan 0.000 0.433 121 A N 0.081 122.807 122.820 -0.156 0.000 1.873 121 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 121 A C 2.374 179.651 177.584 -0.512 0.000 1.193 121 A CA 2.091 53.800 52.037 -0.547 0.000 0.629 121 A CB -1.570 17.134 19.000 -0.494 0.000 0.826 121 A HN 0.521 nan 8.150 nan 0.000 0.447 122 G N -1.828 106.758 108.800 -0.357 0.000 2.469 122 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.219 122 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.219 122 G C 1.563 176.411 174.900 -0.085 0.000 1.150 122 G CA 1.417 46.386 45.100 -0.219 0.000 0.763 122 G HN 0.620 nan 8.290 nan 0.000 0.561 123 Y N 2.085 122.135 120.300 -0.418 0.000 2.181 123 Y HA 0.020 4.570 4.550 -0.000 0.000 0.288 123 Y C 2.891 178.567 175.900 -0.374 0.000 1.146 123 Y CA 1.160 58.811 58.100 -0.747 0.000 1.164 123 Y CB -0.576 37.292 38.460 -0.988 0.000 0.982 123 Y HN 0.250 nan 8.280 nan 0.000 0.515 124 A N 0.784 123.387 122.820 -0.361 0.000 1.986 124 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 124 A C 2.048 179.482 177.584 -0.249 0.000 1.171 124 A CA 2.093 53.949 52.037 -0.301 0.000 0.640 124 A CB -1.339 17.573 19.000 -0.147 0.000 0.811 124 A HN 0.727 nan 8.150 nan 0.000 0.451 125 I N -6.745 113.687 120.570 -0.230 0.000 4.081 125 I HA 0.443 4.613 4.170 -0.000 0.000 0.333 125 I C 0.368 176.524 176.117 0.065 0.000 1.413 125 I CA -0.329 60.929 61.300 -0.069 0.000 1.110 125 I CB 0.386 38.328 38.000 -0.097 0.000 1.082 125 I HN 0.082 nan 8.210 nan 0.000 0.402 126 R N 1.164 121.652 120.500 -0.019 0.000 3.531 126 R HA -0.121 4.219 4.340 -0.000 0.000 0.280 126 R C -0.024 176.347 176.300 0.118 0.000 1.130 126 R CA 0.838 56.960 56.100 0.038 0.000 0.757 126 R CB -2.548 27.702 30.300 -0.084 0.000 1.218 126 R HN 0.643 nan 8.270 nan 0.000 0.454 127 A N 0.019 122.978 122.820 0.231 0.000 2.260 127 A HA 0.486 4.806 4.320 -0.000 0.000 0.308 127 A C 1.332 179.124 177.584 0.347 0.000 1.254 127 A CA 0.176 52.372 52.037 0.265 0.000 0.874 127 A CB 0.792 19.958 19.000 0.277 0.000 1.153 127 A HN 0.367 nan 8.150 nan 0.000 0.527 128 T N 0.349 114.997 114.554 0.156 0.000 3.057 128 T HA 0.215 4.565 4.350 -0.000 0.000 0.254 128 T C 0.198 174.884 174.700 -0.024 0.000 1.094 128 T CA 0.836 62.968 62.100 0.053 0.000 1.088 128 T CB -0.321 68.499 68.868 -0.080 0.000 0.934 128 T HN 0.417 nan 8.240 nan 0.000 0.497 129 V N 0.926 120.823 119.914 -0.028 0.000 2.531 129 V HA 0.813 4.933 4.120 -0.000 0.000 0.301 129 V C 0.363 176.523 176.094 0.109 0.000 1.034 129 V CA -0.785 61.444 62.300 -0.118 0.000 0.865 129 V CB 1.394 33.184 31.823 -0.055 0.000 0.995 129 V HN 0.434 nan 8.190 nan 0.000 0.424 130 G N 2.556 111.286 108.800 -0.118 0.000 2.542 130 G HA2 0.713 4.673 3.960 -0.000 0.000 0.311 130 G HA3 0.713 4.673 3.960 -0.000 0.000 0.311 130 G C -1.883 173.013 174.900 -0.007 0.000 1.298 130 G CA -0.447 44.749 45.100 0.161 0.000 0.973 130 G HN 0.425 nan 8.290 nan 0.000 0.487 131 Y N -0.038 120.406 120.300 0.240 0.000 2.549 131 Y HA 0.648 5.198 4.550 -0.000 0.000 0.339 131 Y C 0.397 176.414 175.900 0.195 0.000 1.053 131 Y CA -0.881 57.351 58.100 0.220 0.000 1.105 131 Y CB 2.545 41.133 38.460 0.213 0.000 1.258 131 Y HN 0.307 nan 8.280 nan 0.000 0.478 132 I N 2.251 123.042 120.570 0.368 0.000 2.521 132 I HA 0.128 4.298 4.170 -0.000 0.000 0.277 132 I C -1.453 174.832 176.117 0.279 0.000 1.054 132 I CA -0.683 60.782 61.300 0.275 0.000 1.117 132 I CB 0.853 38.967 38.000 0.190 0.000 1.217 132 I HN 0.518 nan 8.210 nan 0.000 0.469 133 Y N 7.591 127.988 120.300 0.162 0.000 2.585 133 Y HA 0.341 4.891 4.550 -0.000 0.000 0.354 133 Y C 0.379 176.343 175.900 0.106 0.000 1.024 133 Y CA -0.263 57.918 58.100 0.134 0.000 1.321 133 Y CB 0.494 38.986 38.460 0.054 0.000 1.151 133 Y HN 0.421 nan 8.280 nan 0.000 0.525 134 V N 4.806 124.729 119.914 0.015 0.000 3.336 134 V HA 0.642 4.762 4.120 -0.000 0.000 0.314 134 V C -0.327 175.724 176.094 -0.072 0.000 1.088 134 V CA -1.217 61.106 62.300 0.038 0.000 1.033 134 V CB 1.434 33.283 31.823 0.044 0.000 1.181 134 V HN 0.697 nan 8.190 nan 0.000 0.449 135 R N 0.733 121.183 120.500 -0.084 0.000 2.457 135 R HA 0.588 4.928 4.340 -0.000 0.000 0.284 135 R C 0.899 177.117 176.300 -0.136 0.000 1.024 135 R CA -0.085 55.917 56.100 -0.163 0.000 1.025 135 R CB 0.871 30.977 30.300 -0.324 0.000 1.063 135 R HN 0.922 nan 8.270 nan 0.000 0.493 136 G N 0.972 109.700 108.800 -0.120 0.000 2.776 136 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.209 136 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.209 136 G C 0.473 175.341 174.900 -0.053 0.000 1.145 136 G CA 0.073 45.119 45.100 -0.090 0.000 0.791 136 G HN 0.717 nan 8.290 nan 0.000 0.530 137 E N -0.942 119.218 120.200 -0.067 0.000 2.372 137 E HA 0.152 4.502 4.350 -0.000 0.000 0.201 137 E C -0.225 176.448 176.600 0.121 0.000 0.938 137 E CA -0.342 56.051 56.400 -0.013 0.000 0.944 137 E CB 0.216 29.886 29.700 -0.050 0.000 0.937 137 E HN 0.275 nan 8.360 nan 0.000 0.495 138 Y N 1.522 121.798 120.300 -0.039 0.000 2.674 138 Y HA 0.118 4.668 4.550 -0.000 0.000 0.354 138 Y C 1.447 177.303 175.900 -0.073 0.000 1.089 138 Y CA -0.306 57.756 58.100 -0.064 0.000 1.444 138 Y CB 0.175 38.597 38.460 -0.062 0.000 1.187 138 Y HN -0.042 nan 8.280 nan 0.000 0.523 139 R N 2.839 123.381 120.500 0.071 0.000 2.074 139 R HA 0.024 4.364 4.340 -0.000 0.000 0.218 139 R C 2.183 178.454 176.300 -0.048 0.000 1.137 139 R CA 1.288 57.388 56.100 -0.000 0.000 0.998 139 R CB -0.182 30.110 30.300 -0.013 0.000 0.895 139 R HN 0.558 nan 8.270 nan 0.000 0.442 140 R N 0.017 120.463 120.500 -0.090 0.000 2.081 140 R HA -0.012 4.328 4.340 -0.000 0.000 0.235 140 R C 1.912 178.111 176.300 -0.169 0.000 1.131 140 R CA 1.778 57.787 56.100 -0.153 0.000 0.960 140 R CB -0.520 29.665 30.300 -0.191 0.000 0.856 140 R HN 0.308 nan 8.270 nan 0.000 0.436 141 A N 0.221 122.948 122.820 -0.156 0.000 2.015 141 A HA -0.008 4.312 4.320 -0.000 0.000 0.219 141 A C 2.266 179.813 177.584 -0.061 0.000 1.163 141 A CA 1.459 53.414 52.037 -0.136 0.000 0.646 141 A CB -0.612 18.301 19.000 -0.145 0.000 0.806 141 A HN 0.546 nan 8.150 nan 0.000 0.448 142 A N -0.318 122.484 122.820 -0.032 0.000 1.930 142 A HA -0.056 4.264 4.320 -0.000 0.000 0.215 142 A C 1.757 179.315 177.584 -0.044 0.000 1.176 142 A CA 1.597 53.621 52.037 -0.021 0.000 0.632 142 A CB -0.303 18.688 19.000 -0.015 0.000 0.819 142 A HN 0.414 nan 8.150 nan 0.000 0.445 143 D N -0.414 119.944 120.400 -0.070 0.000 2.110 143 D HA -0.058 4.582 4.640 -0.000 0.000 0.202 143 D C 2.185 178.431 176.300 -0.089 0.000 0.975 143 D CA 0.733 54.688 54.000 -0.074 0.000 0.839 143 D CB -0.291 40.455 40.800 -0.090 0.000 0.996 143 D HN 0.204 nan 8.370 nan 0.000 0.464 144 R N 0.525 120.937 120.500 -0.146 0.000 2.096 144 R HA -0.054 4.286 4.340 -0.000 0.000 0.235 144 R C 2.411 178.652 176.300 -0.098 0.000 1.127 144 R CA 0.288 56.286 56.100 -0.170 0.000 0.968 144 R CB -0.728 29.402 30.300 -0.283 0.000 0.861 144 R HN 0.283 nan 8.270 nan 0.000 0.440 145 L N 0.716 121.890 121.223 -0.082 0.000 2.109 145 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 145 L C 2.326 179.170 176.870 -0.044 0.000 1.086 145 L CA 1.319 56.122 54.840 -0.061 0.000 0.760 145 L CB -0.125 41.918 42.059 -0.026 0.000 0.910 145 L HN 0.100 nan 8.230 nan 0.000 0.437 146 E N -0.502 119.682 120.200 -0.027 0.000 2.047 146 E HA -0.258 4.092 4.350 -0.000 0.000 0.191 146 E C 2.178 178.778 176.600 -0.001 0.000 0.987 146 E CA 1.124 57.519 56.400 -0.008 0.000 0.799 146 E CB -0.017 29.681 29.700 -0.004 0.000 0.752 146 E HN 0.264 nan 8.360 nan 0.000 0.449 147 Q N 0.037 119.838 119.800 0.001 0.000 2.062 147 Q HA -0.262 4.078 4.340 -0.000 0.000 0.209 147 Q C 2.148 178.185 176.000 0.060 0.000 0.996 147 Q CA 2.102 57.929 55.803 0.040 0.000 0.859 147 Q CB -0.705 28.067 28.738 0.057 0.000 0.920 147 Q HN 0.399 nan 8.270 nan 0.000 0.415 148 A N 0.572 123.391 122.820 -0.002 0.000 1.902 148 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 148 A C 2.118 179.688 177.584 -0.024 0.000 1.181 148 A CA 1.344 53.316 52.037 -0.109 0.000 0.623 148 A CB -0.714 17.954 19.000 -0.553 0.000 0.818 148 A HN 0.425 nan 8.150 nan 0.000 0.443 149 I N -0.616 119.935 120.570 -0.031 0.000 2.567 149 I HA -0.238 3.932 4.170 -0.000 0.000 0.257 149 I C 2.265 178.401 176.117 0.032 0.000 1.184 149 I CA 1.060 62.362 61.300 0.004 0.000 1.451 149 I CB -0.352 37.634 38.000 -0.023 0.000 1.089 149 I HN 0.301 nan 8.210 nan 0.000 0.441 150 K N 1.383 121.812 120.400 0.047 0.000 2.007 150 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 150 K C 1.812 178.460 176.600 0.080 0.000 1.047 150 K CA 1.547 57.865 56.287 0.052 0.000 0.937 150 K CB -0.249 32.282 32.500 0.053 0.000 0.718 150 K HN 0.525 nan 8.250 nan 0.000 0.438 151 E N 0.513 120.794 120.200 0.134 0.000 2.482 151 E HA 0.017 4.367 4.350 -0.000 0.000 0.196 151 E C 1.605 178.328 176.600 0.205 0.000 1.047 151 E CA 0.575 57.073 56.400 0.164 0.000 0.869 151 E CB 0.029 29.851 29.700 0.204 0.000 0.836 151 E HN 0.159 nan 8.360 nan 0.000 0.520 152 A N 1.809 124.766 122.820 0.229 0.000 2.021 152 A HA 0.017 4.337 4.320 -0.000 0.000 0.216 152 A C 2.122 179.762 177.584 0.094 0.000 1.163 152 A CA 0.387 52.563 52.037 0.231 0.000 0.676 152 A CB -0.131 19.019 19.000 0.251 0.000 0.818 152 A HN 0.088 nan 8.150 nan 0.000 0.453 153 R N -0.475 120.049 120.500 0.040 0.000 2.161 153 R HA 0.122 4.462 4.340 -0.000 0.000 0.213 153 R C 2.274 178.548 176.300 -0.044 0.000 1.055 153 R CA 0.857 56.939 56.100 -0.029 0.000 0.996 153 R CB -0.270 30.009 30.300 -0.035 0.000 0.901 153 R HN 0.451 nan 8.270 nan 0.000 0.456 154 A N 1.521 124.339 122.820 -0.003 0.000 1.969 154 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 154 A C 1.738 179.290 177.584 -0.053 0.000 1.169 154 A CA 0.984 53.013 52.037 -0.013 0.000 0.635 154 A CB -0.010 19.006 19.000 0.027 0.000 0.810 154 A HN 0.102 nan 8.150 nan 0.000 0.445 155 R N -1.411 119.047 120.500 -0.070 0.000 2.362 155 R HA 0.236 4.576 4.340 -0.000 0.000 0.227 155 R C 0.995 177.012 176.300 -0.472 0.000 0.905 155 R CA 0.694 56.677 56.100 -0.196 0.000 1.067 155 R CB -0.330 29.930 30.300 -0.067 0.000 1.078 155 R HN 0.836 nan 8.270 nan 0.000 0.516 156 G N 1.446 110.022 108.800 -0.373 0.000 2.149 156 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.235 156 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.235 156 G C 0.101 174.628 174.900 -0.621 0.000 1.018 156 G CA -0.030 44.811 45.100 -0.432 0.000 0.728 156 G HN 0.345 nan 8.290 nan 0.000 0.508 157 Y N -0.576 119.518 120.300 -0.342 0.000 2.511 157 Y HA 0.518 5.068 4.550 -0.000 0.000 0.279 157 Y C 1.502 177.242 175.900 -0.267 0.000 1.157 157 Y CA 0.373 58.192 58.100 -0.468 0.000 1.300 157 Y CB 0.496 38.520 38.460 -0.727 0.000 1.052 157 Y HN 0.315 nan 8.280 nan 0.000 0.529 158 L N -0.368 120.805 121.223 -0.083 0.000 2.476 158 L HA 0.724 5.064 4.340 -0.000 0.000 0.269 158 L C 0.131 176.928 176.870 -0.122 0.000 0.965 158 L CA -0.447 54.362 54.840 -0.052 0.000 0.845 158 L CB 2.049 44.090 42.059 -0.029 0.000 1.259 158 L HN 0.133 nan 8.230 nan 0.000 0.403 159 G N 1.763 110.480 108.800 -0.138 0.000 2.344 159 G HA2 0.023 3.983 3.960 -0.000 0.000 0.282 159 G HA3 0.023 3.983 3.960 -0.000 0.000 0.282 159 G C -0.410 174.402 174.900 -0.147 0.000 1.281 159 G CA -0.370 44.642 45.100 -0.147 0.000 0.877 159 G HN 0.455 nan 8.290 nan 0.000 0.494 160 K N -0.477 119.848 120.400 -0.126 0.000 2.155 160 K HA 0.105 4.425 4.320 -0.000 0.000 0.203 160 K C 0.316 176.861 176.600 -0.092 0.000 1.052 160 K CA 1.147 57.370 56.287 -0.108 0.000 0.948 160 K CB -0.134 32.317 32.500 -0.082 0.000 0.728 160 K HN 0.329 nan 8.250 nan 0.000 0.448 161 N N 0.443 119.089 118.700 -0.089 0.000 2.710 161 N HA 0.199 4.939 4.740 -0.000 0.000 0.244 161 N C -1.710 173.761 175.510 -0.066 0.000 1.321 161 N CA -0.270 52.752 53.050 -0.047 0.000 0.758 161 N CB 1.132 39.604 38.487 -0.026 0.000 1.284 161 N HN -0.060 nan 8.380 nan 0.000 0.530 162 L N 2.120 123.311 121.223 -0.054 0.000 2.499 162 L HA 0.161 4.501 4.340 -0.000 0.000 0.273 162 L C 0.210 177.062 176.870 -0.031 0.000 1.195 162 L CA 0.352 55.080 54.840 -0.187 0.000 0.882 162 L CB -0.322 41.713 42.059 -0.041 0.000 1.133 162 L HN 0.621 nan 8.230 nan 0.000 0.483 163 F N 1.971 121.920 119.950 -0.003 0.000 3.093 163 F HA -0.286 4.241 4.527 -0.000 0.000 0.287 163 F C 1.615 177.414 175.800 -0.002 0.000 0.882 163 F CA 0.595 58.594 58.000 -0.001 0.000 1.063 163 F CB -2.111 36.902 39.000 0.022 0.000 1.097 163 F HN 0.856 nan 8.300 nan 0.000 0.604 164 G N -1.041 107.804 108.800 0.075 0.000 2.322 164 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.264 164 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.264 164 G C 0.531 175.479 174.900 0.079 0.000 0.992 164 G CA 0.844 45.978 45.100 0.057 0.000 0.624 164 G HN 0.777 nan 8.290 nan 0.000 0.543 165 T N 1.408 116.039 114.554 0.128 0.000 2.802 165 T HA 0.392 4.742 4.350 -0.000 0.000 0.305 165 T C 1.068 175.851 174.700 0.138 0.000 1.053 165 T CA 0.673 62.849 62.100 0.128 0.000 1.058 165 T CB 0.377 69.326 68.868 0.135 0.000 0.988 165 T HN 0.376 nan 8.240 nan 0.000 0.539 166 D N 2.288 122.777 120.400 0.148 0.000 2.676 166 D HA 0.085 4.725 4.640 -0.000 0.000 0.239 166 D C -0.308 176.127 176.300 0.225 0.000 1.213 166 D CA -0.271 53.813 54.000 0.141 0.000 0.835 166 D CB -0.674 40.190 40.800 0.108 0.000 1.009 166 D HN 0.286 nan 8.370 nan 0.000 0.479 167 F N 1.188 121.189 119.950 0.086 0.000 2.482 167 F HA 0.475 5.002 4.527 -0.000 0.000 0.331 167 F C -0.881 174.980 175.800 0.102 0.000 1.115 167 F CA -0.969 57.103 58.000 0.121 0.000 0.955 167 F CB 1.981 41.082 39.000 0.169 0.000 1.136 167 F HN -0.236 nan 8.300 nan 0.000 0.452 168 S N 6.480 121.824 115.700 -0.593 0.000 2.478 168 S HA 0.626 5.096 4.470 -0.000 0.000 0.312 168 S C -1.532 172.663 174.600 -0.674 0.000 1.094 168 S CA -0.463 57.442 58.200 -0.492 0.000 1.081 168 S CB 1.335 64.386 63.200 -0.249 0.000 1.007 168 S HN 0.533 nan 8.310 nan 0.000 0.475 169 F N 2.202 121.795 119.950 -0.595 0.000 2.562 169 F HA 0.580 5.106 4.527 -0.000 0.000 0.319 169 F C -0.915 174.757 175.800 -0.214 0.000 1.154 169 F CA -0.801 56.965 58.000 -0.390 0.000 0.931 169 F CB 1.627 40.499 39.000 -0.213 0.000 1.198 169 F HN 0.525 nan 8.300 nan 0.000 0.444 170 D N 3.656 123.534 120.400 -0.869 0.000 2.601 170 D HA 0.632 5.272 4.640 -0.000 0.000 0.230 170 D C -1.802 173.903 176.300 -0.992 0.000 1.106 170 D CA -0.238 53.320 54.000 -0.737 0.000 0.873 170 D CB 1.992 42.489 40.800 -0.505 0.000 1.515 170 D HN 0.297 nan 8.370 nan 0.000 0.468 171 L N 2.349 123.109 121.223 -0.771 0.000 2.333 171 L HA 0.516 4.856 4.340 -0.000 0.000 0.269 171 L C -0.891 175.542 176.870 -0.728 0.000 1.010 171 L CA -0.594 53.875 54.840 -0.618 0.000 0.818 171 L CB 1.658 43.556 42.059 -0.269 0.000 1.306 171 L HN 0.504 nan 8.230 nan 0.000 0.430 172 H N 1.873 120.816 119.070 -0.213 0.000 2.840 172 H HA 0.425 4.981 4.556 -0.000 0.000 0.340 172 H C -1.018 174.373 175.328 0.105 0.000 1.004 172 H CA -0.527 55.468 56.048 -0.088 0.000 1.288 172 H CB 2.032 31.667 29.762 -0.210 0.000 1.607 172 H HN 0.173 nan 8.280 nan 0.000 0.522 173 V N 3.860 123.906 119.914 0.219 0.000 2.432 173 V HA 0.049 4.169 4.120 -0.000 0.000 0.271 173 V C 0.202 176.415 176.094 0.198 0.000 1.046 173 V CA -0.206 62.201 62.300 0.178 0.000 0.945 173 V CB 0.424 32.297 31.823 0.082 0.000 0.992 173 V HN 0.684 nan 8.190 nan 0.000 0.471 174 H N 5.226 124.346 119.070 0.084 0.000 2.587 174 H HA 0.521 5.077 4.556 -0.000 0.000 0.325 174 H C 0.166 175.347 175.328 -0.245 0.000 1.012 174 H CA -0.567 55.461 56.048 -0.033 0.000 1.213 174 H CB 0.635 30.407 29.762 0.016 0.000 1.431 174 H HN 0.607 nan 8.280 nan 0.000 0.492 175 R N 2.875 123.128 120.500 -0.412 0.000 2.531 175 R HA 0.334 4.674 4.340 -0.000 0.000 0.273 175 R C 0.551 176.561 176.300 -0.484 0.000 1.070 175 R CA -0.056 55.827 56.100 -0.362 0.000 1.112 175 R CB 1.101 31.258 30.300 -0.238 0.000 1.049 175 R HN 0.741 nan 8.270 nan 0.000 0.508 176 G N -0.380 108.190 108.800 -0.383 0.000 2.574 176 G HA2 0.470 4.430 3.960 -0.000 0.000 0.248 176 G HA3 0.470 4.430 3.960 -0.000 0.000 0.248 176 G C -0.583 174.251 174.900 -0.111 0.000 1.422 176 G CA -0.029 44.924 45.100 -0.246 0.000 1.051 176 G HN 0.601 nan 8.290 nan 0.000 0.560 177 A N -1.900 120.906 122.820 -0.024 0.000 3.076 177 A HA 0.603 4.923 4.320 -0.000 0.000 0.192 177 A C 0.512 178.105 177.584 0.015 0.000 1.076 177 A CA 0.912 52.940 52.037 -0.014 0.000 1.235 177 A CB -0.372 18.621 19.000 -0.012 0.000 1.249 177 A HN 2.504 nan 8.150 nan 0.000 0.622 178 G N -0.364 108.449 108.800 0.021 0.000 2.734 178 G HA2 0.482 4.442 3.960 -0.000 0.000 0.277 178 G HA3 0.482 4.442 3.960 -0.000 0.000 0.277 178 G C -0.049 174.891 174.900 0.067 0.000 1.099 178 G CA 0.216 45.339 45.100 0.039 0.000 1.218 178 G HN 2.352 nan 8.290 nan 0.000 0.554 179 A N 0.835 123.705 122.820 0.084 0.000 2.522 179 A HA 0.624 4.944 4.320 -0.000 0.000 0.290 179 A C 0.067 177.727 177.584 0.127 0.000 1.047 179 A CA 0.562 52.658 52.037 0.098 0.000 0.935 179 A CB 0.094 19.135 19.000 0.068 0.000 1.451 179 A HN 1.634 nan 8.150 nan 0.000 0.398 180 Y N 2.964 123.276 120.300 0.021 0.000 2.298 180 Y HA -0.202 4.348 4.550 -0.000 0.000 0.287 180 Y C 1.475 177.408 175.900 0.056 0.000 1.164 180 Y CA 2.632 60.765 58.100 0.055 0.000 1.229 180 Y CB 0.094 38.583 38.460 0.049 0.000 0.977 180 Y HN 0.669 nan 8.280 nan 0.000 0.538 181 I N -0.463 120.169 120.570 0.103 0.000 2.928 181 I HA -0.168 4.002 4.170 -0.000 0.000 0.266 181 I C 1.757 177.820 176.117 -0.089 0.000 1.234 181 I CA 0.844 62.152 61.300 0.014 0.000 1.483 181 I CB -0.802 37.238 38.000 0.066 0.000 1.097 181 I HN 0.348 nan 8.210 nan 0.000 0.455 182 C N 0.973 120.224 119.300 -0.082 0.000 2.472 182 C HA 0.098 4.558 4.460 -0.000 0.000 0.278 182 C C 2.728 177.570 174.990 -0.247 0.000 1.447 182 C CA 0.547 59.462 59.018 -0.172 0.000 1.773 182 C CB -2.141 25.565 27.740 -0.057 0.000 1.793 182 C HN 0.672 nan 8.230 nan 0.000 0.544 183 G N -0.107 108.574 108.800 -0.200 0.000 2.443 183 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.219 183 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.219 183 G C 0.783 175.576 174.900 -0.179 0.000 1.131 183 G CA 0.201 45.184 45.100 -0.195 0.000 0.775 183 G HN 0.528 nan 8.290 nan 0.000 0.547 184 E N 1.297 121.389 120.200 -0.180 0.000 2.415 184 E HA -0.006 4.344 4.350 -0.000 0.000 0.260 184 E C 1.679 178.196 176.600 -0.139 0.000 1.016 184 E CA 0.060 56.384 56.400 -0.127 0.000 0.924 184 E CB 0.607 30.253 29.700 -0.090 0.000 0.961 184 E HN 0.709 nan 8.360 nan 0.000 0.459 185 E N 2.897 123.033 120.200 -0.107 0.000 2.086 185 E HA -0.332 4.018 4.350 -0.000 0.000 0.205 185 E C 1.500 178.011 176.600 -0.148 0.000 1.027 185 E CA 2.170 58.504 56.400 -0.110 0.000 0.830 185 E CB -0.378 29.286 29.700 -0.061 0.000 0.751 185 E HN 0.478 nan 8.360 nan 0.000 0.456 186 T N -0.483 113.988 114.554 -0.137 0.000 2.770 186 T HA 0.011 4.361 4.350 -0.000 0.000 0.263 186 T C 1.925 176.526 174.700 -0.164 0.000 1.039 186 T CA 1.767 63.778 62.100 -0.147 0.000 1.142 186 T CB -0.386 68.401 68.868 -0.134 0.000 0.868 186 T HN 0.397 nan 8.240 nan 0.000 0.435 187 A N 1.236 123.968 122.820 -0.146 0.000 1.930 187 A HA 0.104 4.424 4.320 -0.000 0.000 0.217 187 A C 2.339 179.772 177.584 -0.251 0.000 1.175 187 A CA 1.445 53.386 52.037 -0.159 0.000 0.627 187 A CB -0.988 17.945 19.000 -0.111 0.000 0.815 187 A HN 0.613 nan 8.150 nan 0.000 0.443 188 L N -0.750 120.284 121.223 -0.316 0.000 2.034 188 L HA -0.317 4.023 4.340 -0.000 0.000 0.217 188 L C 2.679 179.237 176.870 -0.520 0.000 1.077 188 L CA 2.284 56.807 54.840 -0.529 0.000 0.769 188 L CB -0.273 41.493 42.059 -0.488 0.000 0.890 188 L HN 0.476 nan 8.230 nan 0.000 0.435 189 M N -0.639 118.728 119.600 -0.389 0.000 2.084 189 M HA -0.264 4.216 4.480 -0.000 0.000 0.259 189 M C 2.020 178.067 176.300 -0.421 0.000 1.072 189 M CA 2.060 57.106 55.300 -0.423 0.000 1.107 189 M CB -0.837 31.544 32.600 -0.364 0.000 1.299 189 M HN 0.327 nan 8.290 nan 0.000 0.413 190 N N 0.369 118.880 118.700 -0.316 0.000 2.091 190 N HA -0.177 4.563 4.740 -0.000 0.000 0.193 190 N C 1.822 177.201 175.510 -0.219 0.000 1.021 190 N CA 1.773 54.672 53.050 -0.253 0.000 0.862 190 N CB -0.634 37.746 38.487 -0.178 0.000 1.018 190 N HN 0.294 nan 8.380 nan 0.000 0.429 191 S N 0.642 116.216 115.700 -0.210 0.000 2.351 191 S HA -0.077 4.393 4.470 -0.000 0.000 0.220 191 S C 1.981 176.552 174.600 -0.047 0.000 1.035 191 S CA 1.051 59.197 58.200 -0.091 0.000 1.031 191 S CB -0.521 62.639 63.200 -0.068 0.000 0.928 191 S HN 0.382 nan 8.310 nan 0.000 0.433 192 L N 1.242 122.354 121.223 -0.185 0.000 2.042 192 L HA -0.104 4.236 4.340 -0.000 0.000 0.210 192 L C 2.426 179.062 176.870 -0.390 0.000 1.076 192 L CA 2.203 56.748 54.840 -0.493 0.000 0.749 192 L CB -0.434 41.248 42.059 -0.629 0.000 0.893 192 L HN 0.452 nan 8.230 nan 0.000 0.432 193 E N -0.532 119.423 120.200 -0.409 0.000 2.472 193 E HA -0.082 4.268 4.350 -0.000 0.000 0.200 193 E C 1.177 177.733 176.600 -0.074 0.000 1.046 193 E CA 0.678 56.867 56.400 -0.353 0.000 0.871 193 E CB -0.018 29.373 29.700 -0.514 0.000 0.806 193 E HN 0.689 nan 8.360 nan 0.000 0.533 194 G N -0.159 108.617 108.800 -0.041 0.000 2.144 194 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.218 194 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.218 194 G C 0.024 174.923 174.900 -0.001 0.000 0.988 194 G CA 0.230 45.344 45.100 0.024 0.000 0.659 194 G HN 0.166 nan 8.290 nan 0.000 0.522 195 L N -0.699 120.501 121.223 -0.039 0.000 2.335 195 L HA 0.673 5.013 4.340 -0.000 0.000 0.268 195 L C 1.115 177.960 176.870 -0.042 0.000 1.016 195 L CA -1.402 53.411 54.840 -0.044 0.000 0.805 195 L CB 0.749 42.765 42.059 -0.071 0.000 1.311 195 L HN 0.015 nan 8.230 nan 0.000 0.456 196 R N 0.484 120.957 120.500 -0.045 0.000 2.491 196 R HA 0.283 4.623 4.340 -0.000 0.000 0.283 196 R C -0.050 176.211 176.300 -0.064 0.000 1.072 196 R CA -0.320 55.753 56.100 -0.046 0.000 1.048 196 R CB 0.610 30.881 30.300 -0.049 0.000 0.983 196 R HN 0.692 nan 8.270 nan 0.000 0.450 197 A N 4.125 126.912 122.820 -0.056 0.000 3.063 197 A HA 0.089 4.409 4.320 -0.000 0.000 0.263 197 A C -0.586 176.955 177.584 -0.073 0.000 1.736 197 A CA -0.475 51.518 52.037 -0.073 0.000 1.408 197 A CB -0.833 18.133 19.000 -0.058 0.000 1.108 197 A HN 0.764 nan 8.150 nan 0.000 0.621 198 N N 2.544 121.193 118.700 -0.085 0.000 2.419 198 N HA 0.427 5.167 4.740 -0.000 0.000 0.277 198 N C -2.811 172.661 175.510 -0.064 0.000 1.006 198 N CA -1.454 51.543 53.050 -0.088 0.000 0.923 198 N CB 1.327 39.731 38.487 -0.137 0.000 1.140 198 N HN 0.273 nan 8.380 nan 0.000 0.488 199 P HA -0.039 nan 4.420 nan 0.000 0.266 199 P C -0.504 176.887 177.300 0.152 0.000 1.193 199 P CA 0.315 63.460 63.100 0.074 0.000 0.770 199 P CB 0.871 32.672 31.700 0.168 0.000 0.836 200 R N 1.119 121.668 120.500 0.080 0.000 2.541 200 R HA 0.478 4.818 4.340 -0.000 0.000 0.254 200 R C 0.043 176.434 176.300 0.151 0.000 1.130 200 R CA -1.216 54.932 56.100 0.079 0.000 1.152 200 R CB -0.098 30.179 30.300 -0.038 0.000 1.222 200 R HN 0.291 nan 8.270 nan 0.000 0.579 201 L N 1.924 123.213 121.223 0.109 0.000 2.565 201 L HA 0.014 4.354 4.340 -0.000 0.000 0.275 201 L C 0.933 177.699 176.870 -0.173 0.000 1.137 201 L CA 0.876 55.728 54.840 0.021 0.000 0.915 201 L CB 0.210 42.284 42.059 0.025 0.000 1.232 201 L HN 0.543 nan 8.230 nan 0.000 0.473 202 K N 4.445 124.655 120.400 -0.315 0.000 2.404 202 K HA 0.159 4.479 4.320 -0.000 0.000 0.194 202 K C -1.064 175.107 176.600 -0.714 0.000 1.023 202 K CA -0.347 55.631 56.287 -0.515 0.000 1.094 202 K CB 0.107 32.296 32.500 -0.518 0.000 0.841 202 K HN 0.475 nan 8.250 nan 0.000 0.523 203 P HA -0.111 nan 4.420 nan 0.000 0.216 203 P C -2.239 174.917 177.300 -0.239 0.000 1.150 203 P CA 0.929 63.856 63.100 -0.288 0.000 0.837 203 P CB -0.635 30.986 31.700 -0.131 0.000 0.786 204 P HA 0.130 nan 4.420 nan 0.000 0.274 204 P C -0.449 176.752 177.300 -0.166 0.000 1.504 204 P CA -0.335 62.703 63.100 -0.103 0.000 1.011 204 P CB -0.179 31.482 31.700 -0.066 0.000 1.366 205 F N 5.179 125.060 119.950 -0.115 0.000 2.490 205 F HA 0.115 4.642 4.527 -0.000 0.000 0.336 205 F C -0.482 175.256 175.800 -0.103 0.000 1.178 205 F CA -1.566 56.349 58.000 -0.141 0.000 1.301 205 F CB -0.028 38.840 39.000 -0.220 0.000 1.175 205 F HN 0.284 nan 8.300 nan 0.000 0.593 206 P HA -0.084 nan 4.420 nan 0.000 0.234 206 P C 0.682 178.015 177.300 0.055 0.000 1.167 206 P CA 1.140 64.260 63.100 0.032 0.000 0.763 206 P CB -0.129 31.576 31.700 0.009 0.000 0.835 207 A N 1.180 124.049 122.820 0.081 0.000 1.930 207 A HA -0.167 4.153 4.320 -0.000 0.000 0.215 207 A C 2.340 179.945 177.584 0.036 0.000 1.176 207 A CA 1.236 53.310 52.037 0.062 0.000 0.632 207 A CB -0.923 18.138 19.000 0.101 0.000 0.819 207 A HN 0.347 nan 8.150 nan 0.000 0.445 208 Q N -2.048 117.786 119.800 0.057 0.000 2.250 208 Q HA 0.195 4.535 4.340 -0.000 0.000 0.200 208 Q C 0.292 176.317 176.000 0.042 0.000 0.941 208 Q CA 1.191 57.024 55.803 0.050 0.000 0.872 208 Q CB 0.088 28.864 28.738 0.063 0.000 0.965 208 Q HN 0.337 nan 8.270 nan 0.000 0.480 209 S N -1.040 114.680 115.700 0.035 0.000 2.652 209 S HA 0.583 5.053 4.470 -0.000 0.000 0.273 209 S C -0.721 173.877 174.600 -0.003 0.000 1.172 209 S CA -0.268 57.946 58.200 0.025 0.000 1.009 209 S CB 1.257 64.468 63.200 0.019 0.000 1.094 209 S HN 0.460 nan 8.310 nan 0.000 0.471 210 G N 2.781 111.580 108.800 -0.001 0.000 2.890 210 G HA2 0.424 4.384 3.960 -0.000 0.000 0.199 210 G HA3 0.424 4.384 3.960 -0.000 0.000 0.199 210 G C -0.776 174.048 174.900 -0.127 0.000 1.729 210 G CA -0.388 44.678 45.100 -0.056 0.000 0.767 210 G HN 0.606 nan 8.290 nan 0.000 0.804 211 L N 1.742 122.865 121.223 -0.167 0.000 2.500 211 L HA 0.303 4.643 4.340 -0.000 0.000 0.272 211 L C 0.082 176.834 176.870 -0.196 0.000 1.149 211 L CA -0.336 54.245 54.840 -0.432 0.000 0.897 211 L CB -0.778 40.915 42.059 -0.611 0.000 1.178 211 L HN 0.568 nan 8.230 nan 0.000 0.473 212 W N 5.412 126.621 121.300 -0.152 0.000 5.538 212 W HA -0.251 4.409 4.660 -0.000 0.000 0.377 212 W C 1.311 177.833 176.519 0.005 0.000 1.406 212 W CA 0.862 58.165 57.345 -0.070 0.000 0.940 212 W CB -2.097 27.326 29.460 -0.062 0.000 2.536 212 W HN 0.990 nan 8.180 nan 0.000 1.504 213 G N -1.118 107.751 108.800 0.115 0.000 2.304 213 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.252 213 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.252 213 G C 0.696 175.677 174.900 0.135 0.000 1.014 213 G CA 0.895 46.058 45.100 0.106 0.000 0.619 213 G HN 0.115 nan 8.290 nan 0.000 0.525 214 K N 1.348 121.880 120.400 0.221 0.000 2.202 214 K HA 0.418 4.738 4.320 -0.000 0.000 0.264 214 K C -2.499 174.205 176.600 0.174 0.000 1.010 214 K CA -2.369 54.070 56.287 0.253 0.000 0.940 214 K CB 0.211 32.973 32.500 0.437 0.000 0.983 214 K HN 0.061 nan 8.250 nan 0.000 0.475 215 P HA -0.042 nan 4.420 nan 0.000 0.257 215 P C -0.334 176.941 177.300 -0.041 0.000 1.189 215 P CA 0.522 63.557 63.100 -0.108 0.000 0.780 215 P CB 0.100 31.510 31.700 -0.484 0.000 0.772 216 T N 0.078 114.659 114.554 0.046 0.000 2.916 216 T HA 0.735 5.085 4.350 -0.000 0.000 0.292 216 T C -0.713 174.039 174.700 0.087 0.000 1.064 216 T CA -0.742 61.428 62.100 0.118 0.000 1.011 216 T CB 1.993 70.951 68.868 0.150 0.000 1.152 216 T HN 0.193 nan 8.240 nan 0.000 0.510 217 T N 0.941 115.563 114.554 0.114 0.000 2.912 217 T HA 0.685 5.035 4.350 -0.000 0.000 0.299 217 T C -1.331 173.451 174.700 0.138 0.000 1.052 217 T CA -0.839 61.335 62.100 0.124 0.000 0.996 217 T CB 0.703 69.640 68.868 0.116 0.000 1.070 217 T HN 0.687 nan 8.240 nan 0.000 0.465 218 I N 3.584 124.243 120.570 0.148 0.000 2.569 218 I HA 0.559 4.729 4.170 -0.000 0.000 0.296 218 I C -0.431 175.797 176.117 0.185 0.000 1.028 218 I CA -1.002 60.381 61.300 0.138 0.000 1.082 218 I CB 2.356 40.398 38.000 0.071 0.000 1.264 218 I HN 0.620 nan 8.210 nan 0.000 0.429 219 N N 2.744 121.559 118.700 0.192 0.000 2.396 219 N HA 0.227 4.967 4.740 -0.000 0.000 0.275 219 N C -1.018 174.601 175.510 0.182 0.000 1.218 219 N CA -0.822 52.359 53.050 0.218 0.000 0.812 219 N CB 1.884 40.557 38.487 0.309 0.000 1.592 219 N HN 0.605 nan 8.380 nan 0.000 0.480 220 N N 0.137 118.939 118.700 0.169 0.000 2.371 220 N HA 0.034 4.774 4.740 -0.000 0.000 0.243 220 N C 0.834 176.443 175.510 0.164 0.000 1.287 220 N CA -0.153 52.988 53.050 0.151 0.000 0.911 220 N CB 0.808 39.376 38.487 0.136 0.000 1.142 220 N HN 0.198 nan 8.380 nan 0.000 0.451 221 V N 1.772 121.780 119.914 0.156 0.000 2.343 221 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 221 V C 2.335 178.524 176.094 0.159 0.000 1.051 221 V CA 1.725 64.120 62.300 0.158 0.000 1.036 221 V CB -0.710 31.206 31.823 0.156 0.000 0.654 221 V HN 0.757 nan 8.190 nan 0.000 0.451 222 E N -0.124 120.167 120.200 0.151 0.000 2.072 222 E HA -0.173 4.177 4.350 -0.000 0.000 0.190 222 E C 2.248 178.939 176.600 0.151 0.000 0.982 222 E CA 1.568 58.056 56.400 0.146 0.000 0.803 222 E CB -0.044 29.723 29.700 0.111 0.000 0.755 222 E HN 0.631 nan 8.360 nan 0.000 0.453 223 T N 2.028 116.674 114.554 0.154 0.000 2.580 223 T HA -0.210 4.140 4.350 -0.000 0.000 0.265 223 T C 1.945 176.753 174.700 0.180 0.000 1.063 223 T CA 1.431 63.628 62.100 0.161 0.000 1.170 223 T CB -0.377 68.599 68.868 0.180 0.000 0.863 223 T HN 0.155 nan 8.240 nan 0.000 0.418 224 L N 0.631 121.981 121.223 0.211 0.000 2.012 224 L HA -0.162 4.178 4.340 -0.000 0.000 0.210 224 L C 3.117 180.100 176.870 0.187 0.000 1.073 224 L CA 1.450 56.429 54.840 0.232 0.000 0.748 224 L CB -0.847 41.344 42.059 0.221 0.000 0.891 224 L HN 0.297 nan 8.230 nan 0.000 0.431 225 A N -0.543 122.376 122.820 0.164 0.000 1.917 225 A HA -0.251 4.069 4.320 -0.000 0.000 0.219 225 A C 2.438 180.112 177.584 0.150 0.000 1.182 225 A CA 2.296 54.422 52.037 0.148 0.000 0.633 225 A CB -0.735 18.355 19.000 0.150 0.000 0.819 225 A HN 0.431 nan 8.150 nan 0.000 0.448 226 S N -0.540 115.254 115.700 0.157 0.000 2.440 226 S HA -0.114 4.356 4.470 -0.000 0.000 0.238 226 S C 1.712 176.361 174.600 0.082 0.000 1.010 226 S CA 1.230 59.523 58.200 0.156 0.000 0.972 226 S CB -0.412 62.883 63.200 0.158 0.000 0.774 226 S HN 0.381 nan 8.310 nan 0.000 0.501 227 V N 1.494 121.464 119.914 0.093 0.000 2.594 227 V HA -0.142 3.978 4.120 -0.000 0.000 0.253 227 V C 2.164 178.302 176.094 0.074 0.000 1.069 227 V CA 1.245 63.597 62.300 0.086 0.000 1.082 227 V CB -0.821 31.139 31.823 0.228 0.000 0.680 227 V HN 0.375 nan 8.190 nan 0.000 0.469 228 V N 0.715 120.680 119.914 0.085 0.000 2.221 228 V HA -0.105 4.015 4.120 -0.000 0.000 0.242 228 V C 0.303 176.405 176.094 0.014 0.000 1.041 228 V CA 2.064 64.399 62.300 0.058 0.000 0.995 228 V CB -2.309 29.558 31.823 0.073 0.000 0.635 228 V HN 0.484 nan 8.190 nan 0.000 0.448 229 P HA -0.174 nan 4.420 nan 0.000 0.217 229 P C 1.812 179.085 177.300 -0.045 0.000 1.148 229 P CA 1.734 64.782 63.100 -0.086 0.000 0.828 229 P CB -0.119 31.588 31.700 0.013 0.000 0.783 230 I N -1.729 118.880 120.570 0.066 0.000 2.493 230 I HA -0.153 4.017 4.170 -0.000 0.000 0.254 230 I C 2.281 178.405 176.117 0.011 0.000 1.160 230 I CA 1.113 62.440 61.300 0.046 0.000 1.445 230 I CB -0.469 37.431 38.000 -0.166 0.000 1.086 230 I HN -0.089 nan 8.210 nan 0.000 0.433 231 M N -0.424 119.174 119.600 -0.003 0.000 2.486 231 M HA -0.009 4.471 4.480 -0.000 0.000 0.264 231 M C 1.972 178.252 176.300 -0.033 0.000 1.125 231 M CA 1.047 56.345 55.300 -0.003 0.000 1.144 231 M CB -0.767 31.843 32.600 0.016 0.000 1.353 231 M HN 0.200 nan 8.290 nan 0.000 0.466 232 E N 1.560 121.720 120.200 -0.066 0.000 2.005 232 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 232 E C 1.063 177.587 176.600 -0.127 0.000 0.987 232 E CA 0.909 57.243 56.400 -0.110 0.000 0.814 232 E CB 0.190 29.795 29.700 -0.158 0.000 0.772 232 E HN 0.439 nan 8.360 nan 0.000 0.453 233 R N 0.333 120.717 120.500 -0.193 0.000 2.831 233 R HA 0.374 4.714 4.340 -0.000 0.000 0.337 233 R C 0.317 176.627 176.300 0.017 0.000 1.200 233 R CA 0.189 56.182 56.100 -0.178 0.000 1.088 233 R CB 0.497 30.525 30.300 -0.453 0.000 1.397 233 R HN 0.257 nan 8.270 nan 0.000 0.581 234 G N 0.418 109.250 108.800 0.054 0.000 2.846 234 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.660 234 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.660 234 G C 0.593 175.620 174.900 0.212 0.000 1.464 234 G CA -0.347 44.821 45.100 0.113 0.000 0.891 234 G HN 0.328 nan 8.290 nan 0.000 0.552 235 A N -0.787 122.124 122.820 0.152 0.000 2.066 235 A HA 0.145 4.465 4.320 -0.000 0.000 0.218 235 A C 1.933 179.649 177.584 0.219 0.000 1.157 235 A CA 2.126 54.263 52.037 0.167 0.000 0.670 235 A CB -0.157 18.891 19.000 0.080 0.000 0.804 235 A HN 0.693 nan 8.150 nan 0.000 0.453 236 D N -1.449 119.067 120.400 0.193 0.000 2.194 236 D HA -0.117 4.523 4.640 -0.000 0.000 0.204 236 D C 1.572 177.981 176.300 0.180 0.000 0.964 236 D CA 0.912 55.003 54.000 0.152 0.000 0.846 236 D CB -0.273 40.594 40.800 0.112 0.000 0.962 236 D HN 0.790 nan 8.370 nan 0.000 0.490 237 W N 0.895 122.245 121.300 0.083 0.000 2.388 237 W HA -0.180 4.480 4.660 -0.000 0.000 0.294 237 W C 1.897 178.478 176.519 0.103 0.000 1.212 237 W CA 0.785 58.176 57.345 0.076 0.000 1.271 237 W CB -0.505 28.995 29.460 0.068 0.000 1.126 237 W HN -0.134 nan 8.180 nan 0.000 0.535 238 F N 1.304 121.234 119.950 -0.035 0.000 2.163 238 F HA -0.005 4.522 4.527 -0.000 0.000 0.297 238 F C 2.306 177.938 175.800 -0.280 0.000 1.094 238 F CA 2.472 60.287 58.000 -0.308 0.000 1.290 238 F CB -0.804 38.242 39.000 0.076 0.000 1.017 238 F HN -0.089 nan 8.300 nan 0.000 0.483 239 A N -0.625 122.181 122.820 -0.024 0.000 2.119 239 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 239 A C 1.944 179.430 177.584 -0.164 0.000 1.152 239 A CA 1.045 53.033 52.037 -0.081 0.000 0.708 239 A CB -0.765 18.258 19.000 0.038 0.000 0.805 239 A HN 0.514 nan 8.150 nan 0.000 0.460 240 Q N -0.493 119.187 119.800 -0.199 0.000 2.368 240 Q HA -0.019 4.321 4.340 -0.000 0.000 0.210 240 Q C 0.453 176.316 176.000 -0.228 0.000 0.982 240 Q CA 0.998 56.689 55.803 -0.186 0.000 0.884 240 Q CB -0.367 28.260 28.738 -0.185 0.000 0.933 240 Q HN 0.715 nan 8.270 nan 0.000 0.460 241 M N -0.949 118.445 119.600 -0.343 0.000 2.472 241 M HA 0.555 5.035 4.480 -0.000 0.000 0.331 241 M C 0.289 176.413 176.300 -0.293 0.000 1.170 241 M CA -0.023 55.090 55.300 -0.312 0.000 1.009 241 M CB 2.129 34.500 32.600 -0.381 0.000 1.672 241 M HN 0.186 nan 8.290 nan 0.000 0.453 242 G N 1.187 109.851 108.800 -0.226 0.000 2.396 242 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.254 242 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.254 242 G C -0.824 173.996 174.900 -0.133 0.000 1.248 242 G CA -0.626 44.355 45.100 -0.198 0.000 1.033 242 G HN 0.754 nan 8.290 nan 0.000 0.502 243 T N -0.991 113.505 114.554 -0.098 0.000 2.870 243 T HA 0.603 4.953 4.350 -0.000 0.000 0.277 243 T C 1.249 175.939 174.700 -0.017 0.000 1.000 243 T CA 0.256 62.338 62.100 -0.031 0.000 0.982 243 T CB 1.847 70.741 68.868 0.044 0.000 1.249 243 T HN 0.721 nan 8.240 nan 0.000 0.589 244 E N -0.295 119.915 120.200 0.016 0.000 2.265 244 E HA -0.148 4.202 4.350 -0.000 0.000 0.196 244 E C 1.423 178.026 176.600 0.005 0.000 0.996 244 E CA 1.276 57.678 56.400 0.005 0.000 0.832 244 E CB 0.119 29.824 29.700 0.009 0.000 0.756 244 E HN 0.494 nan 8.360 nan 0.000 0.491 245 Q N -1.305 118.506 119.800 0.017 0.000 2.113 245 Q HA 0.197 4.537 4.340 -0.000 0.000 0.225 245 Q C -0.587 175.436 176.000 0.038 0.000 0.786 245 Q CA -0.113 55.707 55.803 0.029 0.000 0.989 245 Q CB 1.604 30.367 28.738 0.041 0.000 1.174 245 Q HN -0.082 nan 8.270 nan 0.000 0.470 246 S N 1.530 117.222 115.700 -0.013 0.000 2.269 246 S HA 0.300 4.770 4.470 -0.000 0.000 0.194 246 S C -0.525 173.984 174.600 -0.151 0.000 1.547 246 S CA -0.567 57.568 58.200 -0.108 0.000 1.186 246 S CB 0.382 63.463 63.200 -0.198 0.000 1.069 246 S HN 0.030 nan 8.310 nan 0.000 0.473 247 K N 1.472 121.808 120.400 -0.106 0.000 2.126 247 K HA 0.723 5.043 4.320 -0.000 0.000 0.257 247 K C 0.966 177.336 176.600 -0.384 0.000 1.007 247 K CA 0.099 56.273 56.287 -0.189 0.000 0.928 247 K CB 0.802 33.270 32.500 -0.054 0.000 1.013 247 K HN 0.741 nan 8.250 nan 0.000 0.473 248 G N 0.578 108.868 108.800 -0.850 0.000 2.660 248 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.247 248 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.247 248 G C -0.285 174.239 174.900 -0.627 0.000 1.328 248 G CA -0.189 44.037 45.100 -1.456 0.000 0.884 248 G HN 0.551 nan 8.290 nan 0.000 0.531 249 M N -0.635 118.727 119.600 -0.396 0.000 2.649 249 M HA 0.987 5.467 4.480 -0.000 0.000 0.294 249 M C -0.321 175.926 176.300 -0.088 0.000 1.206 249 M CA -0.811 54.423 55.300 -0.110 0.000 0.928 249 M CB 1.457 34.127 32.600 0.117 0.000 1.571 249 M HN 1.195 nan 8.290 nan 0.000 0.501 250 K N 0.881 121.209 120.400 -0.119 0.000 2.546 250 K HA 0.596 4.916 4.320 -0.000 0.000 0.264 250 K C -2.185 174.209 176.600 -0.343 0.000 0.937 250 K CA -0.477 55.616 56.287 -0.323 0.000 0.833 250 K CB 1.577 33.649 32.500 -0.714 0.000 1.378 250 K HN 0.638 nan 8.250 nan 0.000 0.432 251 L N 5.043 126.058 121.223 -0.347 0.000 2.358 251 L HA 0.360 4.700 4.340 -0.000 0.000 0.274 251 L C -1.017 175.627 176.870 -0.376 0.000 1.136 251 L CA 0.008 54.654 54.840 -0.324 0.000 0.970 251 L CB -0.715 41.161 42.059 -0.306 0.000 1.314 251 L HN 0.516 nan 8.230 nan 0.000 0.427 252 Y N 2.341 122.523 120.300 -0.196 0.000 2.359 252 Y HA 0.393 4.943 4.550 -0.000 0.000 0.330 252 Y C 0.876 176.670 175.900 -0.176 0.000 1.143 252 Y CA -0.401 57.596 58.100 -0.171 0.000 1.318 252 Y CB 0.626 38.987 38.460 -0.164 0.000 1.234 252 Y HN 0.515 nan 8.280 nan 0.000 0.522 253 Q N 3.720 123.465 119.800 -0.091 0.000 2.351 253 Q HA 0.698 5.038 4.340 -0.000 0.000 0.273 253 Q C -1.586 174.426 176.000 0.020 0.000 1.077 253 Q CA -1.041 54.644 55.803 -0.198 0.000 0.843 253 Q CB 3.188 31.376 28.738 -0.918 0.000 1.367 253 Q HN 0.880 nan 8.270 nan 0.000 0.449 254 I N 1.254 121.959 120.570 0.225 0.000 2.571 254 I HA 0.389 4.559 4.170 -0.000 0.000 0.289 254 I C -1.083 175.238 176.117 0.340 0.000 1.115 254 I CA -0.210 61.249 61.300 0.266 0.000 1.045 254 I CB 2.055 40.192 38.000 0.228 0.000 1.238 254 I HN 0.975 nan 8.210 nan 0.000 0.424 255 S N 4.800 120.661 115.700 0.269 0.000 2.841 255 S HA 1.050 5.520 4.470 -0.000 0.000 0.318 255 S C 0.040 174.699 174.600 0.097 0.000 1.127 255 S CA -0.261 58.051 58.200 0.187 0.000 0.883 255 S CB 1.438 64.758 63.200 0.199 0.000 1.271 255 S HN 1.486 nan 8.310 nan 0.000 0.567 256 G N 0.277 109.109 108.800 0.052 0.000 2.582 256 G HA2 0.051 4.011 3.960 -0.000 0.000 0.222 256 G HA3 0.051 4.011 3.960 -0.000 0.000 0.222 256 G C -3.420 171.479 174.900 -0.002 0.000 1.311 256 G CA -0.762 44.345 45.100 0.011 0.000 0.915 256 G HN 0.766 nan 8.290 nan 0.000 0.528 257 P HA 0.543 nan 4.420 nan 0.000 0.274 257 P C -0.650 176.621 177.300 -0.049 0.000 1.470 257 P CA -0.128 62.951 63.100 -0.035 0.000 1.001 257 P CB 1.295 32.966 31.700 -0.048 0.000 1.332 258 V N 3.498 123.398 119.914 -0.022 0.000 2.971 258 V HA 0.285 4.405 4.120 -0.000 0.000 0.309 258 V C 1.458 177.553 176.094 0.002 0.000 1.130 258 V CA -0.823 61.459 62.300 -0.030 0.000 0.964 258 V CB 2.455 34.265 31.823 -0.021 0.000 1.029 258 V HN 0.142 nan 8.190 nan 0.000 0.427 259 K N 3.448 123.845 120.400 -0.004 0.000 2.030 259 K HA -0.130 4.190 4.320 -0.000 0.000 0.222 259 K C 0.912 177.542 176.600 0.050 0.000 1.056 259 K CA 2.600 58.899 56.287 0.020 0.000 0.957 259 K CB -0.078 32.434 32.500 0.021 0.000 0.727 259 K HN 0.744 nan 8.250 nan 0.000 0.452 260 R N -0.009 120.545 120.500 0.088 0.000 2.545 260 R HA 0.361 4.701 4.340 -0.000 0.000 0.289 260 R C -2.841 173.594 176.300 0.224 0.000 1.327 260 R CA -1.748 54.436 56.100 0.140 0.000 1.040 260 R CB 1.563 31.964 30.300 0.169 0.000 1.176 260 R HN -0.005 nan 8.270 nan 0.000 0.518 261 P HA 0.394 nan 4.420 nan 0.000 0.274 261 P C 0.104 177.522 177.300 0.198 0.000 1.237 261 P CA 0.378 63.600 63.100 0.205 0.000 0.793 261 P CB 1.551 33.317 31.700 0.111 0.000 0.977 262 G N -0.485 108.481 108.800 0.278 0.000 2.302 262 G HA2 0.121 4.081 3.960 -0.000 0.000 0.264 262 G HA3 0.121 4.081 3.960 -0.000 0.000 0.264 262 G C -1.633 173.324 174.900 0.094 0.000 1.335 262 G CA -0.606 44.608 45.100 0.190 0.000 0.982 262 G HN 0.414 nan 8.290 nan 0.000 0.473 263 V N 0.696 120.499 119.914 -0.185 0.000 2.439 263 V HA 0.660 4.780 4.120 -0.000 0.000 0.282 263 V C -1.000 174.703 176.094 -0.652 0.000 1.039 263 V CA -0.237 61.865 62.300 -0.329 0.000 0.913 263 V CB 0.841 32.469 31.823 -0.325 0.000 0.983 263 V HN 0.592 nan 8.190 nan 0.000 0.460 264 Y N 2.115 122.297 120.300 -0.198 0.000 2.327 264 Y HA 0.358 4.908 4.550 -0.000 0.000 0.325 264 Y C 0.230 175.969 175.900 -0.268 0.000 0.999 264 Y CA -0.579 57.367 58.100 -0.257 0.000 1.195 264 Y CB 1.592 39.876 38.460 -0.293 0.000 1.132 264 Y HN 0.646 nan 8.280 nan 0.000 0.455 265 E N 5.025 125.144 120.200 -0.135 0.000 2.217 265 E HA 0.470 4.820 4.350 -0.000 0.000 0.279 265 E C -1.328 175.227 176.600 -0.074 0.000 1.068 265 E CA 0.057 56.425 56.400 -0.053 0.000 0.882 265 E CB 0.481 30.212 29.700 0.052 0.000 1.039 265 E HN 0.634 nan 8.360 nan 0.000 0.418 266 L N 5.574 126.748 121.223 -0.082 0.000 2.341 266 L HA 0.575 4.915 4.340 -0.000 0.000 0.254 266 L C -2.295 174.385 176.870 -0.317 0.000 1.040 266 L CA -2.479 52.133 54.840 -0.380 0.000 0.837 266 L CB 2.358 44.186 42.059 -0.384 0.000 1.425 266 L HN 0.516 nan 8.230 nan 0.000 0.414 267 P HA 0.106 nan 4.420 nan 0.000 0.274 267 P C -0.816 176.376 177.300 -0.180 0.000 1.237 267 P CA -0.539 62.342 63.100 -0.365 0.000 0.793 267 P CB 0.709 32.137 31.700 -0.454 0.000 0.977 268 M N 1.791 121.289 119.600 -0.170 0.000 2.364 268 M HA 0.337 4.817 4.480 -0.000 0.000 0.342 268 M C 1.009 177.208 176.300 -0.168 0.000 1.601 268 M CA 1.573 56.797 55.300 -0.127 0.000 1.156 268 M CB -1.219 31.243 32.600 -0.231 0.000 1.912 268 M HN 0.753 nan 8.290 nan 0.000 0.460 269 G N 1.666 110.363 108.800 -0.171 0.000 2.421 269 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.188 269 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.188 269 G C 0.301 175.033 174.900 -0.280 0.000 1.001 269 G CA -0.004 44.957 45.100 -0.231 0.000 0.693 269 G HN 0.947 nan 8.290 nan 0.000 0.479 270 T N 1.148 115.516 114.554 -0.309 0.000 2.791 270 T HA 0.452 4.802 4.350 -0.000 0.000 0.323 270 T C 0.960 175.454 174.700 -0.344 0.000 1.082 270 T CA 1.397 63.313 62.100 -0.307 0.000 1.084 270 T CB 0.757 69.427 68.868 -0.330 0.000 0.992 270 T HN 1.301 nan 8.240 nan 0.000 0.547 271 T N 0.429 114.845 114.554 -0.231 0.000 2.902 271 T HA 0.418 4.768 4.350 -0.000 0.000 0.280 271 T C 0.864 175.467 174.700 -0.161 0.000 0.992 271 T CA -0.838 61.169 62.100 -0.156 0.000 1.015 271 T CB 0.566 69.407 68.868 -0.046 0.000 1.044 271 T HN 0.498 nan 8.240 nan 0.000 0.520 272 F N -0.056 119.842 119.950 -0.087 0.000 2.216 272 F HA 0.071 4.598 4.527 -0.000 0.000 0.300 272 F C 2.874 178.698 175.800 0.040 0.000 1.085 272 F CA 1.081 59.062 58.000 -0.031 0.000 1.326 272 F CB -0.317 38.692 39.000 0.015 0.000 1.027 272 F HN 0.550 nan 8.300 nan 0.000 0.497 273 R N 0.555 121.193 120.500 0.231 0.000 2.092 273 R HA -0.193 4.147 4.340 -0.000 0.000 0.231 273 R C 2.211 178.640 176.300 0.215 0.000 1.119 273 R CA 1.687 57.936 56.100 0.248 0.000 0.970 273 R CB -0.268 30.094 30.300 0.103 0.000 0.864 273 R HN 0.389 nan 8.270 nan 0.000 0.440 274 E N 0.357 120.610 120.200 0.088 0.000 2.047 274 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 274 E C 2.062 178.743 176.600 0.136 0.000 0.987 274 E CA 0.905 57.344 56.400 0.064 0.000 0.799 274 E CB -0.092 29.631 29.700 0.039 0.000 0.752 274 E HN 0.361 nan 8.360 nan 0.000 0.449 275 L N 0.697 121.958 121.223 0.064 0.000 1.994 275 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 275 L C 2.371 179.249 176.870 0.014 0.000 1.071 275 L CA 1.307 56.160 54.840 0.022 0.000 0.745 275 L CB -0.147 41.830 42.059 -0.136 0.000 0.892 275 L HN 0.268 nan 8.230 nan 0.000 0.431 276 I N -1.943 118.645 120.570 0.030 0.000 2.394 276 I HA -0.276 3.894 4.170 -0.000 0.000 0.251 276 I C 1.644 177.598 176.117 -0.271 0.000 1.136 276 I CA 1.193 62.431 61.300 -0.103 0.000 1.425 276 I CB -0.169 37.767 38.000 -0.105 0.000 1.079 276 I HN 0.259 nan 8.210 nan 0.000 0.425 277 Y N 0.363 120.666 120.300 0.006 0.000 2.488 277 Y HA 0.040 4.590 4.550 -0.000 0.000 0.262 277 Y C 2.593 178.410 175.900 -0.138 0.000 1.108 277 Y CA 0.122 58.198 58.100 -0.040 0.000 1.299 277 Y CB -0.444 37.998 38.460 -0.030 0.000 1.231 277 Y HN -0.121 nan 8.280 nan 0.000 0.507 278 E N -0.116 120.038 120.200 -0.076 0.000 2.070 278 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 278 E C 1.771 178.032 176.600 -0.564 0.000 1.004 278 E CA 2.062 58.215 56.400 -0.413 0.000 0.805 278 E CB -0.756 28.535 29.700 -0.682 0.000 0.744 278 E HN 0.592 nan 8.360 nan 0.000 0.451 279 W N 0.578 121.745 121.300 -0.222 0.000 2.633 279 W HA 0.277 4.937 4.660 -0.000 0.000 0.295 279 W C 2.645 178.902 176.519 -0.436 0.000 1.133 279 W CA 0.329 57.419 57.345 -0.425 0.000 1.490 279 W CB -0.669 28.279 29.460 -0.852 0.000 1.127 279 W HN 0.019 nan 8.180 nan 0.000 0.538 280 A N 0.280 122.986 122.820 -0.190 0.000 2.067 280 A HA 0.260 4.580 4.320 -0.000 0.000 0.219 280 A C 1.890 179.469 177.584 -0.007 0.000 1.158 280 A CA 1.676 53.678 52.037 -0.059 0.000 0.661 280 A CB -1.222 17.755 19.000 -0.039 0.000 0.801 280 A HN 0.790 nan 8.150 nan 0.000 0.452 281 G N -2.750 106.027 108.800 -0.038 0.000 2.141 281 G HA2 0.299 4.259 3.960 -0.000 0.000 0.231 281 G HA3 0.299 4.259 3.960 -0.000 0.000 0.231 281 G C 1.283 176.173 174.900 -0.017 0.000 0.984 281 G CA 0.380 45.477 45.100 -0.006 0.000 0.660 281 G HN 2.368 nan 8.290 nan 0.000 0.525 282 G N -0.950 107.755 108.800 -0.158 0.000 2.750 282 G HA2 0.193 4.153 3.960 -0.000 0.000 0.686 282 G HA3 0.193 4.153 3.960 -0.000 0.000 0.686 282 G C -1.453 173.334 174.900 -0.187 0.000 1.395 282 G CA 0.034 44.940 45.100 -0.323 0.000 0.918 282 G HN 0.774 nan 8.290 nan 0.000 0.594 283 P HA 0.241 nan 4.420 nan 0.000 0.271 283 P C 1.216 178.480 177.300 -0.061 0.000 1.233 283 P CA -0.084 62.929 63.100 -0.146 0.000 0.795 283 P CB 0.285 31.872 31.700 -0.188 0.000 0.936 284 L N -1.751 119.439 121.223 -0.055 0.000 2.672 284 L HA 0.281 4.621 4.340 -0.000 0.000 0.236 284 L C 0.946 177.803 176.870 -0.021 0.000 1.092 284 L CA 0.352 55.178 54.840 -0.024 0.000 0.887 284 L CB -0.107 41.940 42.059 -0.020 0.000 1.168 284 L HN 0.307 nan 8.230 nan 0.000 0.502 285 E N 0.343 120.517 120.200 -0.042 0.000 2.393 285 E HA 0.456 4.806 4.350 -0.000 0.000 0.265 285 E C -2.498 174.073 176.600 -0.049 0.000 0.941 285 E CA -1.987 54.391 56.400 -0.036 0.000 0.801 285 E CB 1.200 30.874 29.700 -0.043 0.000 1.313 285 E HN -0.219 nan 8.360 nan 0.000 0.435 286 P HA 0.240 nan 4.420 nan 0.000 0.276 286 P C -0.619 176.619 177.300 -0.102 0.000 1.230 286 P CA -0.268 62.817 63.100 -0.025 0.000 0.776 286 P CB 0.364 32.077 31.700 0.021 0.000 0.888 287 I N 2.625 123.056 120.570 -0.232 0.000 2.498 287 I HA 0.219 4.389 4.170 -0.000 0.000 0.301 287 I C 1.464 177.494 176.117 -0.145 0.000 0.984 287 I CA -0.331 60.739 61.300 -0.384 0.000 1.204 287 I CB 1.526 38.946 38.000 -0.966 0.000 1.362 287 I HN 0.484 nan 8.210 nan 0.000 0.471 288 Q N 4.300 124.072 119.800 -0.047 0.000 2.369 288 Q HA 0.678 5.018 4.340 -0.000 0.000 0.254 288 Q C -0.067 176.067 176.000 0.223 0.000 0.858 288 Q CA -0.061 55.822 55.803 0.133 0.000 0.961 288 Q CB 0.951 29.751 28.738 0.104 0.000 1.119 288 Q HN 0.585 nan 8.270 nan 0.000 0.538 289 A N 1.384 124.261 122.820 0.095 0.000 2.612 289 A HA 0.691 5.011 4.320 -0.000 0.000 0.293 289 A C -1.473 176.144 177.584 0.055 0.000 1.075 289 A CA -0.906 51.214 52.037 0.138 0.000 0.680 289 A CB 1.436 20.489 19.000 0.088 0.000 1.279 289 A HN 0.463 nan 8.150 nan 0.000 0.411 290 I N -1.037 119.579 120.570 0.078 0.000 2.647 290 I HA 0.660 4.830 4.170 -0.000 0.000 0.295 290 I C -1.338 174.821 176.117 0.069 0.000 1.078 290 I CA -0.940 60.397 61.300 0.061 0.000 1.048 290 I CB 1.938 39.994 38.000 0.094 0.000 1.239 290 I HN 0.526 nan 8.210 nan 0.000 0.421 291 I N 7.776 128.400 120.570 0.091 0.000 2.282 291 I HA 0.262 4.432 4.170 -0.000 0.000 0.290 291 I C -1.383 174.838 176.117 0.173 0.000 1.090 291 I CA -1.705 59.663 61.300 0.115 0.000 1.231 291 I CB 0.942 38.997 38.000 0.092 0.000 1.434 291 I HN 0.475 nan 8.210 nan 0.000 0.487 292 P HA -0.147 nan 4.420 nan 0.000 0.215 292 P C 1.076 178.561 177.300 0.308 0.000 1.157 292 P CA 1.673 65.005 63.100 0.386 0.000 0.868 292 P CB 0.607 32.529 31.700 0.371 0.000 0.788 293 G N -1.262 107.671 108.800 0.221 0.000 2.621 293 G HA2 0.389 4.349 3.960 -0.000 0.000 0.209 293 G HA3 0.389 4.349 3.960 -0.000 0.000 0.209 293 G C 0.996 175.982 174.900 0.143 0.000 1.379 293 G CA 0.692 45.900 45.100 0.181 0.000 0.766 293 G HN 0.459 nan 8.290 nan 0.000 0.599 294 G N -0.181 108.709 108.800 0.151 0.000 3.271 294 G HA2 0.389 4.349 3.960 -0.000 0.000 0.174 294 G HA3 0.389 4.349 3.960 -0.000 0.000 0.174 294 G C 1.213 176.194 174.900 0.136 0.000 1.385 294 G CA 1.316 46.505 45.100 0.149 0.000 0.979 294 G HN 0.953 nan 8.290 nan 0.000 0.610 295 S N -1.947 113.843 115.700 0.151 0.000 2.589 295 S HA 0.136 4.605 4.470 -0.000 0.000 0.235 295 S C 1.792 176.543 174.600 0.252 0.000 1.051 295 S CA 0.985 59.262 58.200 0.129 0.000 0.978 295 S CB 0.470 63.655 63.200 -0.024 0.000 0.929 295 S HN 0.211 nan 8.310 nan 0.000 0.523 296 S N 2.806 118.697 115.700 0.318 0.000 2.547 296 S HA 0.049 4.519 4.470 -0.000 0.000 0.235 296 S C 0.930 175.713 174.600 0.305 0.000 0.980 296 S CA 1.049 59.466 58.200 0.362 0.000 0.941 296 S CB -0.505 62.927 63.200 0.386 0.000 0.763 296 S HN 0.888 nan 8.310 nan 0.000 0.532 297 T N 1.363 116.050 114.554 0.223 0.000 2.845 297 T HA 0.426 4.776 4.350 -0.000 0.000 0.288 297 T C -3.150 171.645 174.700 0.158 0.000 0.980 297 T CA -2.501 59.692 62.100 0.156 0.000 1.071 297 T CB 1.159 70.112 68.868 0.141 0.000 0.941 297 T HN -0.184 nan 8.240 nan 0.000 0.487 298 P HA 0.204 nan 4.420 nan 0.000 0.267 298 P C -2.215 175.173 177.300 0.146 0.000 1.209 298 P CA -1.054 62.136 63.100 0.149 0.000 0.763 298 P CB -0.188 31.569 31.700 0.094 0.000 0.816 299 P HA 0.186 nan 4.420 nan 0.000 0.274 299 P C -0.781 176.594 177.300 0.124 0.000 1.246 299 P CA 0.161 63.352 63.100 0.151 0.000 0.795 299 P CB 0.898 32.699 31.700 0.169 0.000 1.006 300 L N 0.697 121.945 121.223 0.042 0.000 2.333 300 L HA 0.552 4.892 4.340 -0.000 0.000 0.263 300 L C -2.494 174.366 176.870 -0.016 0.000 1.014 300 L CA -2.840 51.937 54.840 -0.105 0.000 0.820 300 L CB 2.121 44.087 42.059 -0.155 0.000 1.352 300 L HN 0.154 nan 8.230 nan 0.000 0.421 301 P HA 0.087 nan 4.420 nan 0.000 0.277 301 P C -0.765 176.594 177.300 0.098 0.000 1.240 301 P CA -0.288 62.851 63.100 0.064 0.000 0.798 301 P CB 0.412 32.045 31.700 -0.112 0.000 0.979 302 F N 2.904 122.868 119.950 0.023 0.000 2.679 302 F HA 0.188 4.715 4.527 -0.000 0.000 0.351 302 F C 0.434 176.232 175.800 -0.002 0.000 1.279 302 F CA 0.252 58.253 58.000 0.002 0.000 1.227 302 F CB -0.998 38.022 39.000 0.032 0.000 1.623 302 F HN 0.171 nan 8.300 nan 0.000 0.666 303 T N 0.109 114.507 114.554 -0.261 0.000 2.942 303 T HA 0.341 4.691 4.350 -0.000 0.000 0.289 303 T C 0.944 175.455 174.700 -0.315 0.000 1.044 303 T CA -0.779 61.175 62.100 -0.243 0.000 1.023 303 T CB 1.636 70.423 68.868 -0.135 0.000 1.123 303 T HN 0.240 nan 8.240 nan 0.000 0.512 304 E N 0.494 120.559 120.200 -0.226 0.000 2.150 304 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 304 E C 1.704 178.219 176.600 -0.141 0.000 0.985 304 E CA 1.036 57.322 56.400 -0.190 0.000 0.814 304 E CB -0.153 29.467 29.700 -0.134 0.000 0.752 304 E HN 0.903 nan 8.360 nan 0.000 0.466 305 E N 0.811 120.941 120.200 -0.117 0.000 2.208 305 E HA -0.095 4.255 4.350 -0.000 0.000 0.193 305 E C 1.871 178.419 176.600 -0.086 0.000 0.988 305 E CA 0.516 56.868 56.400 -0.081 0.000 0.828 305 E CB 0.370 30.033 29.700 -0.062 0.000 0.763 305 E HN 0.017 nan 8.360 nan 0.000 0.478 306 V N 1.018 120.848 119.914 -0.140 0.000 2.446 306 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 306 V C 2.368 178.360 176.094 -0.170 0.000 1.039 306 V CA 0.908 63.095 62.300 -0.189 0.000 1.045 306 V CB -0.304 31.359 31.823 -0.267 0.000 0.681 306 V HN 0.309 nan 8.190 nan 0.000 0.459 307 L N 0.059 121.188 121.223 -0.156 0.000 2.261 307 L HA -0.173 4.167 4.340 -0.000 0.000 0.216 307 L C 1.329 178.230 176.870 0.053 0.000 1.114 307 L CA 1.256 56.079 54.840 -0.028 0.000 0.777 307 L CB -0.383 41.617 42.059 -0.099 0.000 0.910 307 L HN 0.405 nan 8.230 nan 0.000 0.440 308 D N -0.916 119.486 120.400 0.004 0.000 2.427 308 D HA 0.085 4.725 4.640 -0.000 0.000 0.224 308 D C 0.211 176.532 176.300 0.036 0.000 1.157 308 D CA 0.205 54.210 54.000 0.010 0.000 0.828 308 D CB 0.428 41.213 40.800 -0.026 0.000 0.974 308 D HN 0.145 nan 8.370 nan 0.000 0.498 309 T N 2.020 116.641 114.554 0.111 0.000 2.799 309 T HA 0.318 4.668 4.350 -0.000 0.000 0.286 309 T C -2.547 172.222 174.700 0.114 0.000 0.973 309 T CA -1.606 60.580 62.100 0.143 0.000 1.035 309 T CB 1.917 70.905 68.868 0.199 0.000 0.932 309 T HN -0.144 nan 8.240 nan 0.000 0.469 310 P HA 0.140 nan 4.420 nan 0.000 0.270 310 P C 0.013 177.195 177.300 -0.197 0.000 1.242 310 P CA -0.139 62.764 63.100 -0.327 0.000 0.768 310 P CB 0.076 31.288 31.700 -0.813 0.000 0.820 311 M N 2.818 122.259 119.600 -0.265 0.000 2.922 311 M HA 0.112 4.592 4.480 -0.000 0.000 0.294 311 M C 0.146 176.427 176.300 -0.032 0.000 1.556 311 M CA 0.729 55.898 55.300 -0.220 0.000 1.568 311 M CB -1.088 31.182 32.600 -0.550 0.000 1.462 311 M HN 0.304 nan 8.290 nan 0.000 0.489 312 S N 0.389 116.136 115.700 0.079 0.000 2.661 312 S HA 0.479 4.949 4.470 -0.000 0.000 0.285 312 S C -0.172 174.560 174.600 0.220 0.000 1.138 312 S CA -0.984 57.263 58.200 0.078 0.000 0.855 312 S CB 0.951 64.224 63.200 0.122 0.000 1.136 312 S HN 0.476 nan 8.310 nan 0.000 0.484 313 Y N 1.839 122.193 120.300 0.089 0.000 2.572 313 Y HA 0.154 4.704 4.550 -0.000 0.000 0.340 313 Y C 1.657 177.585 175.900 0.047 0.000 1.224 313 Y CA 0.091 58.227 58.100 0.060 0.000 1.260 313 Y CB -1.310 37.173 38.460 0.039 0.000 1.078 313 Y HN 0.919 nan 8.280 nan 0.000 0.491 314 E N -3.822 116.501 120.200 0.206 0.000 2.662 314 E HA -0.012 4.338 4.350 -0.000 0.000 0.205 314 E C 0.945 177.550 176.600 0.009 0.000 1.003 314 E CA 0.079 56.523 56.400 0.073 0.000 1.685 314 E CB -0.376 29.333 29.700 0.015 0.000 2.386 314 E HN 0.339 nan 8.360 nan 0.000 1.092 315 H N 1.010 120.122 119.070 0.070 0.000 2.395 315 H HA 0.146 4.702 4.556 -0.000 0.000 0.299 315 H C 1.874 177.256 175.328 0.089 0.000 1.070 315 H CA 1.505 57.594 56.048 0.067 0.000 1.356 315 H CB 0.271 30.071 29.762 0.064 0.000 1.401 315 H HN 0.034 nan 8.280 nan 0.000 0.524 316 L N -0.190 121.173 121.223 0.233 0.000 2.162 316 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 316 L C 2.495 179.424 176.870 0.099 0.000 1.086 316 L CA 0.766 55.718 54.840 0.185 0.000 0.778 316 L CB -0.352 41.848 42.059 0.235 0.000 0.928 316 L HN 0.178 nan 8.230 nan 0.000 0.446 317 Q N 1.235 121.086 119.800 0.084 0.000 2.047 317 Q HA -0.245 4.095 4.340 -0.000 0.000 0.211 317 Q C 1.793 177.793 176.000 0.001 0.000 1.005 317 Q CA 2.552 58.370 55.803 0.024 0.000 0.866 317 Q CB -0.480 28.275 28.738 0.028 0.000 0.938 317 Q HN 0.410 nan 8.270 nan 0.000 0.414 318 A N -1.138 121.682 122.820 0.001 0.000 2.327 318 A HA 0.184 4.504 4.320 -0.000 0.000 0.228 318 A C 1.308 178.896 177.584 0.006 0.000 1.275 318 A CA 0.410 52.439 52.037 -0.012 0.000 0.875 318 A CB -0.159 18.817 19.000 -0.040 0.000 0.925 318 A HN 0.247 nan 8.150 nan 0.000 0.493 319 K N -1.071 119.345 120.400 0.025 0.000 2.374 319 K HA 0.332 4.652 4.320 -0.000 0.000 0.202 319 K C 0.857 177.479 176.600 0.035 0.000 1.040 319 K CA 0.761 57.067 56.287 0.032 0.000 1.085 319 K CB 0.298 32.825 32.500 0.045 0.000 0.873 319 K HN 0.664 nan 8.250 nan 0.000 0.539 320 G N -0.543 108.269 108.800 0.020 0.000 2.130 320 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 320 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 320 G C 0.114 175.012 174.900 -0.003 0.000 0.999 320 G CA 0.376 45.486 45.100 0.017 0.000 0.686 320 G HN 0.388 nan 8.290 nan 0.000 0.515 321 S N -0.940 114.750 115.700 -0.017 0.000 3.642 321 S HA 0.929 5.399 4.470 -0.000 0.000 0.312 321 S C -0.485 174.085 174.600 -0.050 0.000 1.117 321 S CA 0.593 58.776 58.200 -0.028 0.000 1.104 321 S CB 1.039 64.264 63.200 0.041 0.000 1.397 321 S HN 1.697 nan 8.310 nan 0.000 0.756 322 M N 1.212 120.820 119.600 0.013 0.000 2.569 322 M HA 0.428 4.908 4.480 -0.000 0.000 0.287 322 M C -2.148 174.228 176.300 0.126 0.000 1.130 322 M CA -0.667 54.654 55.300 0.035 0.000 0.885 322 M CB 1.246 33.806 32.600 -0.068 0.000 1.759 322 M HN 0.545 nan 8.290 nan 0.000 0.515 323 L N 3.128 124.466 121.223 0.190 0.000 2.369 323 L HA 0.521 4.861 4.340 -0.000 0.000 0.279 323 L C 0.632 177.624 176.870 0.202 0.000 1.108 323 L CA 0.589 55.580 54.840 0.251 0.000 0.852 323 L CB 1.110 43.396 42.059 0.377 0.000 1.169 323 L HN 1.076 nan 8.230 nan 0.000 0.452 324 G N 2.118 111.022 108.800 0.172 0.000 2.568 324 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.212 324 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.212 324 G C 0.814 175.794 174.900 0.132 0.000 1.821 324 G CA 0.794 45.979 45.100 0.142 0.000 0.904 324 G HN 0.627 nan 8.290 nan 0.000 0.566 325 T N -3.202 111.411 114.554 0.099 0.000 3.084 325 T HA 0.445 4.795 4.350 -0.000 0.000 0.270 325 T C 1.594 176.279 174.700 -0.026 0.000 1.008 325 T CA 0.906 63.036 62.100 0.050 0.000 0.900 325 T CB 0.695 69.597 68.868 0.057 0.000 1.084 325 T HN 1.763 nan 8.240 nan 0.000 0.538 326 G N 1.109 109.912 108.800 0.005 0.000 2.205 326 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.261 326 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.261 326 G C 0.568 175.484 174.900 0.027 0.000 0.980 326 G CA -0.277 44.812 45.100 -0.019 0.000 0.632 326 G HN 1.114 nan 8.290 nan 0.000 0.533 327 G N 0.411 109.210 108.800 -0.002 0.000 2.404 327 G HA2 0.528 4.488 3.960 -0.000 0.000 0.289 327 G HA3 0.528 4.488 3.960 -0.000 0.000 0.289 327 G C 0.279 175.235 174.900 0.094 0.000 1.074 327 G CA 0.471 45.568 45.100 -0.006 0.000 1.210 327 G HN 0.991 nan 8.290 nan 0.000 0.434 328 V N 3.838 123.825 119.914 0.122 0.000 2.567 328 V HA 0.505 4.625 4.120 -0.000 0.000 0.289 328 V C 0.350 176.534 176.094 0.151 0.000 1.049 328 V CA -0.383 62.020 62.300 0.173 0.000 0.969 328 V CB 1.351 33.299 31.823 0.208 0.000 0.995 328 V HN 0.584 nan 8.190 nan 0.000 0.471 329 I N 4.501 125.149 120.570 0.130 0.000 2.512 329 I HA 0.425 4.595 4.170 -0.000 0.000 0.287 329 I C -0.621 175.528 176.117 0.053 0.000 1.069 329 I CA -0.431 60.922 61.300 0.088 0.000 1.056 329 I CB 1.723 39.761 38.000 0.063 0.000 1.229 329 I HN 0.337 nan 8.210 nan 0.000 0.429 330 L N 6.315 127.547 121.223 0.014 0.000 2.371 330 L HA 0.550 4.890 4.340 -0.000 0.000 0.272 330 L C -0.421 176.402 176.870 -0.078 0.000 1.124 330 L CA -0.458 54.347 54.840 -0.059 0.000 0.816 330 L CB 0.841 42.820 42.059 -0.132 0.000 1.129 330 L HN 0.462 nan 8.230 nan 0.000 0.448 331 I N 3.775 124.282 120.570 -0.105 0.000 2.418 331 I HA 0.363 4.533 4.170 -0.000 0.000 0.287 331 I C -2.228 173.816 176.117 -0.123 0.000 1.008 331 I CA -2.156 59.082 61.300 -0.102 0.000 1.104 331 I CB 1.985 39.923 38.000 -0.102 0.000 1.264 331 I HN 0.357 nan 8.210 nan 0.000 0.438 332 P HA 0.117 nan 4.420 nan 0.000 0.272 332 P C -0.054 177.207 177.300 -0.065 0.000 1.230 332 P CA -0.084 62.962 63.100 -0.091 0.000 0.788 332 P CB 1.114 32.775 31.700 -0.065 0.000 0.949 333 E N 0.467 120.643 120.200 -0.039 0.000 2.358 333 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 333 E C 1.925 178.519 176.600 -0.010 0.000 1.010 333 E CA 0.388 56.782 56.400 -0.010 0.000 0.856 333 E CB -0.106 29.605 29.700 0.019 0.000 0.795 333 E HN 0.385 nan 8.360 nan 0.000 0.504 334 R N 0.567 121.058 120.500 -0.016 0.000 2.285 334 R HA -0.013 4.327 4.340 -0.000 0.000 0.213 334 R C -0.141 176.150 176.300 -0.014 0.000 1.068 334 R CA 0.412 56.507 56.100 -0.009 0.000 1.004 334 R CB 0.385 30.680 30.300 -0.008 0.000 0.873 334 R HN -0.100 nan 8.270 nan 0.000 0.467 335 V N -0.090 119.807 119.914 -0.029 0.000 2.604 335 V HA 0.190 4.310 4.120 -0.000 0.000 0.305 335 V C -0.329 175.733 176.094 -0.053 0.000 1.043 335 V CA -0.889 61.389 62.300 -0.036 0.000 0.888 335 V CB 1.777 33.572 31.823 -0.047 0.000 0.995 335 V HN 0.001 nan 8.190 nan 0.000 0.429 336 S N 4.170 119.842 115.700 -0.047 0.000 2.505 336 S HA 0.190 4.660 4.470 -0.000 0.000 0.276 336 S C 1.345 175.874 174.600 -0.119 0.000 1.274 336 S CA -0.537 57.620 58.200 -0.071 0.000 1.053 336 S CB 0.374 63.542 63.200 -0.053 0.000 0.919 336 S HN 0.660 nan 8.310 nan 0.000 0.490 337 M N 4.693 124.177 119.600 -0.193 0.000 2.195 337 M HA -0.111 4.369 4.480 -0.000 0.000 0.260 337 M C 1.863 178.056 176.300 -0.179 0.000 1.066 337 M CA 1.368 56.504 55.300 -0.274 0.000 1.089 337 M CB -1.134 31.151 32.600 -0.526 0.000 1.377 337 M HN 0.638 nan 8.290 nan 0.000 0.411 338 V N 0.070 119.835 119.914 -0.249 0.000 2.295 338 V HA -0.267 3.853 4.120 -0.000 0.000 0.246 338 V C 2.039 178.147 176.094 0.022 0.000 1.049 338 V CA 2.210 64.356 62.300 -0.257 0.000 1.024 338 V CB -0.855 30.717 31.823 -0.419 0.000 0.648 338 V HN 0.370 nan 8.190 nan 0.000 0.447 339 D N 0.268 120.688 120.400 0.032 0.000 2.117 339 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 339 D C 2.117 178.436 176.300 0.031 0.000 0.987 339 D CA 1.503 55.583 54.000 0.132 0.000 0.829 339 D CB -0.160 40.682 40.800 0.070 0.000 0.961 339 D HN 0.358 nan 8.370 nan 0.000 0.460 340 A N 0.325 123.121 122.820 -0.040 0.000 1.873 340 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 340 A C 2.209 179.744 177.584 -0.081 0.000 1.193 340 A CA 2.120 54.113 52.037 -0.074 0.000 0.629 340 A CB -0.546 18.398 19.000 -0.093 0.000 0.826 340 A HN 0.261 nan 8.150 nan 0.000 0.447 341 M N -1.969 117.588 119.600 -0.071 0.000 2.200 341 M HA -0.082 4.398 4.480 -0.000 0.000 0.265 341 M C 2.122 178.170 176.300 -0.420 0.000 1.066 341 M CA 0.667 55.885 55.300 -0.137 0.000 1.127 341 M CB -1.571 31.053 32.600 0.040 0.000 1.379 341 M HN 0.818 nan 8.290 nan 0.000 0.420 342 W N 2.363 123.200 121.300 -0.772 0.000 2.290 342 W HA -0.347 4.313 4.660 -0.000 0.000 0.311 342 W C 2.115 178.420 176.519 -0.357 0.000 1.238 342 W CA 1.649 58.561 57.345 -0.722 0.000 1.255 342 W CB -0.315 29.000 29.460 -0.242 0.000 1.145 342 W HN 0.378 nan 8.180 nan 0.000 0.506 343 N N 0.724 119.288 118.700 -0.227 0.000 2.083 343 N HA -0.198 4.542 4.740 -0.000 0.000 0.190 343 N C 2.043 177.454 175.510 -0.166 0.000 1.047 343 N CA 1.909 54.784 53.050 -0.291 0.000 0.845 343 N CB -0.897 37.441 38.487 -0.248 0.000 1.025 343 N HN 0.234 nan 8.380 nan 0.000 0.428 344 L N 0.851 121.996 121.223 -0.130 0.000 2.064 344 L HA -0.241 4.099 4.340 -0.000 0.000 0.216 344 L C 2.710 179.639 176.870 0.099 0.000 1.077 344 L CA 2.234 57.023 54.840 -0.085 0.000 0.766 344 L CB -1.145 40.909 42.059 -0.009 0.000 0.890 344 L HN 0.483 nan 8.230 nan 0.000 0.435 345 T N -1.936 112.680 114.554 0.103 0.000 2.857 345 T HA -0.194 4.156 4.350 -0.000 0.000 0.266 345 T C 1.793 176.628 174.700 0.225 0.000 1.048 345 T CA 0.847 63.096 62.100 0.249 0.000 1.139 345 T CB -0.427 68.564 68.868 0.205 0.000 0.874 345 T HN 0.481 nan 8.240 nan 0.000 0.455 346 R N -0.104 120.465 120.500 0.115 0.000 2.357 346 R HA 0.122 4.462 4.340 -0.000 0.000 0.202 346 R C 1.955 178.283 176.300 0.046 0.000 1.047 346 R CA 0.703 56.845 56.100 0.069 0.000 1.034 346 R CB -0.821 29.406 30.300 -0.121 0.000 0.875 346 R HN 0.526 nan 8.270 nan 0.000 0.473 347 F N 0.792 120.667 119.950 -0.126 0.000 2.123 347 F HA 0.020 4.547 4.527 -0.000 0.000 0.289 347 F C 1.388 177.080 175.800 -0.179 0.000 1.099 347 F CA 0.704 58.566 58.000 -0.230 0.000 1.234 347 F CB -0.202 38.546 39.000 -0.420 0.000 1.034 347 F HN -0.212 nan 8.300 nan 0.000 0.479 348 Y N 1.003 121.362 120.300 0.098 0.000 2.465 348 Y HA -0.089 4.461 4.550 -0.000 0.000 0.289 348 Y C 2.467 178.319 175.900 -0.079 0.000 1.150 348 Y CA 0.863 58.927 58.100 -0.060 0.000 1.293 348 Y CB -1.212 37.318 38.460 0.116 0.000 0.977 348 Y HN 0.265 nan 8.280 nan 0.000 0.556 349 A N -0.744 122.144 122.820 0.114 0.000 1.872 349 A HA -0.209 4.111 4.320 -0.000 0.000 0.214 349 A C 1.969 179.558 177.584 0.008 0.000 1.187 349 A CA 1.677 53.765 52.037 0.085 0.000 0.614 349 A CB -1.028 18.048 19.000 0.127 0.000 0.826 349 A HN 0.566 nan 8.150 nan 0.000 0.442 350 H N -0.384 118.601 119.070 -0.141 0.000 2.352 350 H HA -0.070 4.486 4.556 -0.000 0.000 0.299 350 H C 1.616 176.820 175.328 -0.207 0.000 1.097 350 H CA 1.854 57.799 56.048 -0.173 0.000 1.311 350 H CB 0.182 29.812 29.762 -0.219 0.000 1.377 350 H HN 0.358 nan 8.280 nan 0.000 0.504 351 E N 0.415 120.496 120.200 -0.199 0.000 2.442 351 E HA -0.015 4.335 4.350 -0.000 0.000 0.195 351 E C 0.725 177.293 176.600 -0.054 0.000 1.030 351 E CA 0.239 56.526 56.400 -0.188 0.000 0.869 351 E CB 0.010 29.428 29.700 -0.471 0.000 0.857 351 E HN 0.297 nan 8.360 nan 0.000 0.505 352 S N 0.682 116.361 115.700 -0.035 0.000 2.563 352 S HA -0.064 4.406 4.470 -0.000 0.000 0.284 352 S C 1.591 176.181 174.600 -0.016 0.000 1.331 352 S CA 0.187 58.395 58.200 0.014 0.000 1.047 352 S CB 0.731 63.942 63.200 0.018 0.000 0.859 352 S HN 0.420 nan 8.310 nan 0.000 0.514 353 C N 2.571 121.870 119.300 -0.001 0.000 2.563 353 C HA 0.578 5.038 4.460 -0.000 0.000 0.268 353 C C 1.895 176.856 174.990 -0.049 0.000 1.365 353 C CA 0.343 59.345 59.018 -0.027 0.000 1.754 353 C CB -1.303 26.425 27.740 -0.020 0.000 1.932 353 C HN 1.599 nan 8.230 nan 0.000 0.536 354 G N 1.036 109.810 108.800 -0.044 0.000 2.195 354 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.224 354 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.224 354 G C 0.961 175.821 174.900 -0.068 0.000 0.990 354 G CA 0.572 45.641 45.100 -0.052 0.000 0.639 354 G HN 0.640 nan 8.290 nan 0.000 0.514 355 K N -0.085 120.261 120.400 -0.091 0.000 2.062 355 K HA 0.114 4.434 4.320 -0.000 0.000 0.205 355 K C 1.035 177.559 176.600 -0.127 0.000 1.051 355 K CA 1.379 57.577 56.287 -0.149 0.000 0.941 355 K CB -0.185 32.161 32.500 -0.256 0.000 0.719 355 K HN 0.478 nan 8.250 nan 0.000 0.440 356 C N 0.990 120.247 119.300 -0.070 0.000 2.405 356 C HA 0.205 4.665 4.460 -0.000 0.000 0.365 356 C C 1.779 176.762 174.990 -0.011 0.000 1.233 356 C CA -0.891 58.113 59.018 -0.024 0.000 2.230 356 C CB 1.386 29.143 27.740 0.028 0.000 2.443 356 C HN 0.517 nan 8.230 nan 0.000 0.556 357 T N 3.427 117.979 114.554 -0.004 0.000 2.737 357 T HA -0.091 4.259 4.350 -0.000 0.000 0.265 357 T C -0.632 174.080 174.700 0.019 0.000 1.038 357 T CA 1.709 63.812 62.100 0.005 0.000 1.144 357 T CB -1.187 67.684 68.868 0.006 0.000 0.866 357 T HN 0.678 nan 8.240 nan 0.000 0.434 358 P HA -0.003 nan 4.420 nan 0.000 0.220 358 P C 1.781 179.095 177.300 0.023 0.000 1.148 358 P CA 0.778 63.890 63.100 0.020 0.000 0.803 358 P CB -0.231 31.473 31.700 0.006 0.000 0.782 359 C N -0.373 118.939 119.300 0.021 0.000 2.568 359 C HA 0.153 4.613 4.460 -0.000 0.000 0.284 359 C C 2.907 177.921 174.990 0.039 0.000 1.338 359 C CA 0.406 59.440 59.018 0.026 0.000 1.724 359 C CB -1.332 26.422 27.740 0.023 0.000 2.131 359 C HN 0.058 nan 8.230 nan 0.000 0.513 360 R N 0.876 121.391 120.500 0.025 0.000 2.177 360 R HA -0.142 4.198 4.340 -0.000 0.000 0.221 360 R C 2.290 178.613 176.300 0.038 0.000 1.110 360 R CA 2.481 58.593 56.100 0.020 0.000 0.875 360 R CB -0.618 29.683 30.300 0.000 0.000 0.810 360 R HN 0.564 nan 8.270 nan 0.000 0.437 361 E N -0.353 119.868 120.200 0.035 0.000 2.070 361 E HA -0.177 4.173 4.350 -0.000 0.000 0.197 361 E C 1.986 178.644 176.600 0.097 0.000 1.004 361 E CA 1.531 57.960 56.400 0.050 0.000 0.805 361 E CB -0.663 29.059 29.700 0.037 0.000 0.744 361 E HN 0.701 nan 8.360 nan 0.000 0.451 362 G N 1.544 110.401 108.800 0.095 0.000 2.453 362 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.215 362 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.215 362 G C 1.802 176.786 174.900 0.140 0.000 1.201 362 G CA 1.921 47.094 45.100 0.122 0.000 0.784 362 G HN 0.322 nan 8.290 nan 0.000 0.545 363 V N -1.041 118.940 119.914 0.111 0.000 2.492 363 V HA 0.462 4.582 4.120 -0.000 0.000 0.241 363 V C 2.800 178.997 176.094 0.171 0.000 1.041 363 V CA 1.693 64.076 62.300 0.139 0.000 1.057 363 V CB -0.488 31.404 31.823 0.114 0.000 0.711 363 V HN 0.394 nan 8.190 nan 0.000 0.468 364 A N 0.340 123.239 122.820 0.131 0.000 2.168 364 A HA 0.323 4.643 4.320 -0.000 0.000 0.215 364 A C 2.029 179.687 177.584 0.122 0.000 1.152 364 A CA 1.519 53.629 52.037 0.121 0.000 0.716 364 A CB -0.960 18.082 19.000 0.070 0.000 0.794 364 A HN 0.769 nan 8.150 nan 0.000 0.465 365 G N -1.545 107.332 108.800 0.128 0.000 2.728 365 G HA2 0.212 4.172 3.960 -0.000 0.000 0.223 365 G HA3 0.212 4.172 3.960 -0.000 0.000 0.223 365 G C 1.218 176.223 174.900 0.175 0.000 1.379 365 G CA 0.559 45.726 45.100 0.111 0.000 0.870 365 G HN 0.212 nan 8.290 nan 0.000 0.591 366 F N 1.228 121.207 119.950 0.048 0.000 2.075 366 F HA 0.165 4.692 4.527 -0.000 0.000 0.297 366 F C 2.865 178.698 175.800 0.055 0.000 1.113 366 F CA 1.244 59.266 58.000 0.035 0.000 1.218 366 F CB -0.377 38.632 39.000 0.015 0.000 0.984 366 F HN -0.003 nan 8.300 nan 0.000 0.472 367 M N -0.879 118.909 119.600 0.314 0.000 2.086 367 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 367 M C 2.380 178.891 176.300 0.352 0.000 1.067 367 M CA 1.751 57.183 55.300 0.220 0.000 1.116 367 M CB -0.571 32.154 32.600 0.209 0.000 1.348 367 M HN 0.141 nan 8.290 nan 0.000 0.407 368 V N 0.134 120.272 119.914 0.373 0.000 2.490 368 V HA -0.262 3.858 4.120 -0.000 0.000 0.250 368 V C 1.459 177.780 176.094 0.377 0.000 1.061 368 V CA 2.208 64.793 62.300 0.474 0.000 1.064 368 V CB -0.659 31.404 31.823 0.400 0.000 0.670 368 V HN 0.543 nan 8.190 nan 0.000 0.461 369 N N -0.733 118.119 118.700 0.254 0.000 2.354 369 N HA -0.040 4.700 4.740 -0.000 0.000 0.179 369 N C 1.611 177.156 175.510 0.058 0.000 1.021 369 N CA 0.863 53.999 53.050 0.144 0.000 0.887 369 N CB 0.005 38.566 38.487 0.124 0.000 0.974 369 N HN 0.334 nan 8.380 nan 0.000 0.437 370 L N 0.681 121.959 121.223 0.091 0.000 1.955 370 L HA -0.136 4.204 4.340 -0.000 0.000 0.213 370 L C 1.716 178.471 176.870 -0.192 0.000 1.072 370 L CA 1.621 56.433 54.840 -0.048 0.000 0.755 370 L CB -1.280 40.696 42.059 -0.138 0.000 0.888 370 L HN 0.074 nan 8.230 nan 0.000 0.432 371 F N -0.199 119.634 119.950 -0.196 0.000 2.032 371 F HA -0.366 4.161 4.527 -0.000 0.000 0.297 371 F C 2.520 177.728 175.800 -0.987 0.000 1.125 371 F CA 1.886 59.601 58.000 -0.475 0.000 1.202 371 F CB -1.385 37.412 39.000 -0.338 0.000 0.958 371 F HN 0.173 nan 8.300 nan 0.000 0.491 372 A N -0.377 121.797 122.820 -1.077 0.000 1.894 372 A HA -0.388 3.932 4.320 -0.000 0.000 0.220 372 A C 2.260 179.614 177.584 -0.383 0.000 1.237 372 A CA 2.650 54.157 52.037 -0.883 0.000 0.660 372 A CB -1.160 17.705 19.000 -0.224 0.000 0.835 372 A HN 0.431 nan 8.150 nan 0.000 0.461 373 K N -0.638 119.631 120.400 -0.218 0.000 1.978 373 K HA -0.131 4.189 4.320 -0.000 0.000 0.214 373 K C 1.976 178.502 176.600 -0.124 0.000 1.049 373 K CA 1.831 58.049 56.287 -0.116 0.000 0.939 373 K CB -0.352 32.108 32.500 -0.067 0.000 0.721 373 K HN 0.564 nan 8.250 nan 0.000 0.441 374 I N 0.108 120.592 120.570 -0.144 0.000 2.916 374 I HA -0.080 4.090 4.170 -0.000 0.000 0.267 374 I C 1.273 177.326 176.117 -0.107 0.000 1.263 374 I CA 1.430 62.672 61.300 -0.096 0.000 1.471 374 I CB -0.230 37.731 38.000 -0.064 0.000 1.089 374 I HN 0.293 nan 8.210 nan 0.000 0.468 375 G N -0.309 108.362 108.800 -0.217 0.000 3.189 375 G HA2 0.036 3.996 3.960 -0.000 0.000 0.225 375 G HA3 0.036 3.996 3.960 -0.000 0.000 0.225 375 G C 0.866 175.741 174.900 -0.043 0.000 1.159 375 G CA 0.359 45.348 45.100 -0.184 0.000 0.763 375 G HN 0.398 nan 8.290 nan 0.000 0.549 376 T N -0.041 114.488 114.554 -0.041 0.000 3.091 376 T HA 0.381 4.731 4.350 -0.000 0.000 0.277 376 T C 1.382 176.085 174.700 0.006 0.000 0.996 376 T CA 0.318 62.426 62.100 0.013 0.000 0.897 376 T CB 0.643 69.524 68.868 0.021 0.000 1.109 376 T HN 0.779 nan 8.240 nan 0.000 0.534 377 G N 2.575 111.371 108.800 -0.007 0.000 2.314 377 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.292 377 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.292 377 G C 0.417 175.315 174.900 -0.003 0.000 1.059 377 G CA -0.021 45.078 45.100 -0.001 0.000 0.982 377 G HN 0.463 nan 8.290 nan 0.000 0.505 378 Q N -1.076 118.716 119.800 -0.013 0.000 2.140 378 Q HA 0.235 4.575 4.340 -0.000 0.000 0.227 378 Q C 1.237 177.228 176.000 -0.014 0.000 0.798 378 Q CA 0.516 56.313 55.803 -0.011 0.000 0.987 378 Q CB 1.551 30.282 28.738 -0.011 0.000 1.161 378 Q HN 0.729 nan 8.270 nan 0.000 0.480 379 G N 1.071 109.860 108.800 -0.019 0.000 2.332 379 G HA2 0.438 4.398 3.960 -0.000 0.000 0.310 379 G HA3 0.438 4.398 3.960 -0.000 0.000 0.310 379 G C -0.448 174.446 174.900 -0.009 0.000 1.123 379 G CA -0.186 44.902 45.100 -0.020 0.000 0.873 379 G HN -0.080 nan 8.290 nan 0.000 0.460 380 E N 0.373 120.568 120.200 -0.009 0.000 2.322 380 E HA 0.184 4.534 4.350 -0.000 0.000 0.257 380 E C 1.229 177.824 176.600 -0.008 0.000 1.155 380 E CA -0.516 55.881 56.400 -0.005 0.000 0.936 380 E CB 1.535 31.232 29.700 -0.005 0.000 1.130 380 E HN 0.677 nan 8.360 nan 0.000 0.465 381 E N 0.740 120.937 120.200 -0.005 0.000 2.209 381 E HA -0.280 4.070 4.350 -0.000 0.000 0.196 381 E C 0.985 177.571 176.600 -0.023 0.000 0.993 381 E CA 1.399 57.794 56.400 -0.009 0.000 0.819 381 E CB 0.152 29.849 29.700 -0.005 0.000 0.745 381 E HN 0.319 nan 8.360 nan 0.000 0.477 382 K N 0.254 120.641 120.400 -0.021 0.000 2.097 382 K HA -0.144 4.176 4.320 -0.000 0.000 0.206 382 K C 1.580 178.156 176.600 -0.040 0.000 1.049 382 K CA 1.408 57.680 56.287 -0.026 0.000 0.933 382 K CB 0.014 32.506 32.500 -0.013 0.000 0.717 382 K HN 0.163 nan 8.250 nan 0.000 0.442 383 D N 0.352 120.729 120.400 -0.038 0.000 2.312 383 D HA -0.068 4.572 4.640 -0.000 0.000 0.211 383 D C 1.761 177.996 176.300 -0.108 0.000 0.964 383 D CA 0.633 54.599 54.000 -0.057 0.000 0.877 383 D CB 0.191 40.965 40.800 -0.044 0.000 0.924 383 D HN -0.039 nan 8.370 nan 0.000 0.515 384 V N 0.981 120.839 119.914 -0.093 0.000 2.535 384 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 384 V C 2.199 178.196 176.094 -0.162 0.000 1.045 384 V CA 1.205 63.425 62.300 -0.134 0.000 1.058 384 V CB -0.204 31.577 31.823 -0.070 0.000 0.689 384 V HN 0.123 nan 8.190 nan 0.000 0.461 385 E N 0.304 120.435 120.200 -0.115 0.000 2.047 385 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 385 E C 2.073 178.592 176.600 -0.136 0.000 0.987 385 E CA 1.356 57.690 56.400 -0.110 0.000 0.799 385 E CB -0.226 29.430 29.700 -0.073 0.000 0.752 385 E HN 0.509 nan 8.360 nan 0.000 0.449 386 N N 1.214 119.832 118.700 -0.137 0.000 2.005 386 N HA -0.206 4.534 4.740 -0.000 0.000 0.199 386 N C 1.897 177.244 175.510 -0.272 0.000 1.054 386 N CA 0.928 53.868 53.050 -0.184 0.000 0.864 386 N CB -0.774 37.620 38.487 -0.156 0.000 1.063 386 N HN 0.057 nan 8.380 nan 0.000 0.428 387 L N 1.700 122.742 121.223 -0.302 0.000 2.085 387 L HA -0.282 4.058 4.340 -0.000 0.000 0.218 387 L C 2.216 178.919 176.870 -0.278 0.000 1.080 387 L CA 2.092 56.725 54.840 -0.345 0.000 0.776 387 L CB -0.880 40.931 42.059 -0.414 0.000 0.891 387 L HN 0.285 nan 8.230 nan 0.000 0.437 388 E N -0.165 119.890 120.200 -0.242 0.000 2.031 388 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 388 E C 1.941 178.453 176.600 -0.147 0.000 0.994 388 E CA 1.750 58.037 56.400 -0.188 0.000 0.800 388 E CB -0.521 29.079 29.700 -0.167 0.000 0.752 388 E HN 0.534 nan 8.360 nan 0.000 0.447 389 A N 0.322 123.054 122.820 -0.147 0.000 2.206 389 A HA 0.088 4.408 4.320 -0.000 0.000 0.211 389 A C 2.131 179.632 177.584 -0.137 0.000 1.158 389 A CA 0.344 52.310 52.037 -0.119 0.000 0.761 389 A CB -0.444 18.496 19.000 -0.100 0.000 0.801 389 A HN 0.374 nan 8.150 nan 0.000 0.473 390 L N -0.473 120.632 121.223 -0.196 0.000 2.056 390 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 390 L C 2.419 179.207 176.870 -0.137 0.000 1.078 390 L CA 1.081 55.790 54.840 -0.219 0.000 0.749 390 L CB -0.517 41.340 42.059 -0.337 0.000 0.901 390 L HN 0.444 nan 8.230 nan 0.000 0.433 391 L N 0.402 121.556 121.223 -0.116 0.000 1.976 391 L HA -0.221 4.119 4.340 -0.000 0.000 0.223 391 L C -0.281 176.551 176.870 -0.064 0.000 1.081 391 L CA 1.799 56.595 54.840 -0.074 0.000 0.784 391 L CB -2.553 39.477 42.059 -0.048 0.000 0.896 391 L HN 0.269 nan 8.230 nan 0.000 0.438 392 P HA -0.137 nan 4.420 nan 0.000 0.231 392 P C 1.727 179.002 177.300 -0.042 0.000 1.158 392 P CA 1.313 64.390 63.100 -0.038 0.000 0.763 392 P CB 0.062 31.744 31.700 -0.030 0.000 0.805 393 L N -1.546 119.647 121.223 -0.051 0.000 2.375 393 L HA 0.074 4.414 4.340 -0.000 0.000 0.215 393 L C 2.415 179.260 176.870 -0.041 0.000 1.108 393 L CA 0.647 55.463 54.840 -0.040 0.000 0.830 393 L CB -0.214 41.821 42.059 -0.040 0.000 0.959 393 L HN -0.097 nan 8.230 nan 0.000 0.457 394 I N -1.072 119.464 120.570 -0.056 0.000 2.899 394 I HA -0.122 4.048 4.170 -0.000 0.000 0.257 394 I C 2.375 178.432 176.117 -0.101 0.000 1.115 394 I CA 0.403 61.664 61.300 -0.065 0.000 1.451 394 I CB -0.177 37.783 38.000 -0.067 0.000 1.251 394 I HN 0.146 nan 8.210 nan 0.000 0.456 395 E N 1.909 122.033 120.200 -0.127 0.000 2.068 395 E HA -0.264 4.086 4.350 -0.000 0.000 0.207 395 E C 2.182 178.676 176.600 -0.178 0.000 1.032 395 E CA 2.153 58.431 56.400 -0.204 0.000 0.839 395 E CB -0.392 29.210 29.700 -0.163 0.000 0.758 395 E HN 0.456 nan 8.360 nan 0.000 0.457 396 G N 1.338 110.083 108.800 -0.092 0.000 2.529 396 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.219 396 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.219 396 G C 1.126 175.981 174.900 -0.075 0.000 1.177 396 G CA 1.281 46.345 45.100 -0.060 0.000 0.773 396 G HN 0.325 nan 8.290 nan 0.000 0.573 397 R N 0.531 120.990 120.500 -0.069 0.000 2.681 397 R HA 0.398 4.738 4.340 -0.000 0.000 0.277 397 R C -0.611 175.666 176.300 -0.038 0.000 1.563 397 R CA -0.281 55.788 56.100 -0.051 0.000 1.673 397 R CB -0.284 29.999 30.300 -0.029 0.000 1.258 397 R HN 0.209 nan 8.270 nan 0.000 0.650 398 S N 0.267 115.934 115.700 -0.055 0.000 2.521 398 S HA 0.404 4.874 4.470 -0.000 0.000 0.278 398 S C 0.511 175.132 174.600 0.034 0.000 1.140 398 S CA -0.606 57.590 58.200 -0.006 0.000 1.028 398 S CB 0.262 63.442 63.200 -0.032 0.000 1.203 398 S HN 0.377 nan 8.310 nan 0.000 0.491 399 F N 0.880 120.792 119.950 -0.064 0.000 2.317 399 F HA 0.258 4.785 4.527 -0.000 0.000 0.290 399 F C 0.988 176.745 175.800 -0.072 0.000 1.075 399 F CA -0.081 57.881 58.000 -0.064 0.000 1.380 399 F CB 0.008 38.973 39.000 -0.058 0.000 1.093 399 F HN 0.740 nan 8.300 nan 0.000 0.524 400 C N -0.568 118.749 119.300 0.029 0.000 2.913 400 C HA 0.603 5.063 4.460 -0.000 0.000 0.322 400 C C -1.932 173.021 174.990 -0.062 0.000 1.292 400 C CA -1.885 57.097 59.018 -0.059 0.000 1.649 400 C CB 0.879 28.662 27.740 0.072 0.000 2.139 400 C HN 0.205 nan 8.230 nan 0.000 0.475 401 P HA 0.041 nan 4.420 nan 0.000 0.247 401 P C 1.290 178.537 177.300 -0.088 0.000 1.225 401 P CA 0.298 63.334 63.100 -0.106 0.000 0.768 401 P CB -0.204 31.479 31.700 -0.028 0.000 1.020 402 L N -0.027 121.195 121.223 -0.002 0.000 2.027 402 L HA -0.125 4.215 4.340 -0.000 0.000 0.206 402 L C 2.283 179.091 176.870 -0.105 0.000 1.074 402 L CA 1.844 56.721 54.840 0.060 0.000 0.745 402 L CB -0.854 41.311 42.059 0.177 0.000 0.898 402 L HN -0.020 nan 8.230 nan 0.000 0.433 403 A N -0.275 122.482 122.820 -0.105 0.000 1.948 403 A HA -0.301 4.019 4.320 -0.000 0.000 0.220 403 A C 1.793 179.197 177.584 -0.300 0.000 1.177 403 A CA 2.244 54.187 52.037 -0.157 0.000 0.636 403 A CB -0.951 17.989 19.000 -0.100 0.000 0.815 403 A HN 0.590 nan 8.150 nan 0.000 0.449 404 D N -0.019 120.131 120.400 -0.417 0.000 2.104 404 D HA -0.059 4.581 4.640 -0.000 0.000 0.194 404 D C 2.194 178.090 176.300 -0.674 0.000 0.994 404 D CA 1.695 55.218 54.000 -0.795 0.000 0.830 404 D CB -0.357 39.746 40.800 -1.162 0.000 0.959 404 D HN 0.446 nan 8.370 nan 0.000 0.452 405 A N 0.351 122.921 122.820 -0.417 0.000 2.024 405 A HA -0.028 4.292 4.320 -0.000 0.000 0.220 405 A C 2.173 179.407 177.584 -0.584 0.000 1.164 405 A CA 2.007 53.891 52.037 -0.256 0.000 0.643 405 A CB -0.570 18.346 19.000 -0.140 0.000 0.806 405 A HN 0.254 nan 8.150 nan 0.000 0.451 406 A N -0.443 121.950 122.820 -0.712 0.000 1.935 406 A HA 0.179 4.499 4.320 -0.000 0.000 0.214 406 A C 2.276 179.804 177.584 -0.093 0.000 1.178 406 A CA 1.540 53.254 52.037 -0.539 0.000 0.640 406 A CB -0.836 17.984 19.000 -0.300 0.000 0.825 406 A HN 1.090 nan 8.150 nan 0.000 0.447 407 V N -4.319 115.530 119.914 -0.108 0.000 2.446 407 V HA -0.076 4.044 4.120 -0.000 0.000 0.244 407 V C 2.089 178.262 176.094 0.131 0.000 1.039 407 V CA 0.995 63.295 62.300 0.002 0.000 1.045 407 V CB -1.165 30.614 31.823 -0.075 0.000 0.681 407 V HN 0.576 nan 8.190 nan 0.000 0.459 408 W N 1.645 122.953 121.300 0.012 0.000 2.290 408 W HA -0.068 4.592 4.660 -0.000 0.000 0.328 408 W C 0.362 176.931 176.519 0.085 0.000 1.272 408 W CA 2.696 60.066 57.345 0.041 0.000 1.262 408 W CB -2.578 26.903 29.460 0.035 0.000 1.151 408 W HN 0.365 nan 8.180 nan 0.000 0.473 409 P HA -0.161 nan 4.420 nan 0.000 0.215 409 P C 1.836 179.301 177.300 0.276 0.000 1.153 409 P CA 2.278 65.543 63.100 0.275 0.000 0.853 409 P CB -0.315 31.539 31.700 0.256 0.000 0.788 410 V N 1.400 121.479 119.914 0.274 0.000 2.255 410 V HA -0.260 3.860 4.120 -0.000 0.000 0.247 410 V C 2.842 179.075 176.094 0.231 0.000 1.051 410 V CA 2.194 64.678 62.300 0.308 0.000 1.018 410 V CB -1.385 30.627 31.823 0.316 0.000 0.641 410 V HN 0.130 nan 8.190 nan 0.000 0.445 411 K N 0.491 121.001 120.400 0.184 0.000 2.000 411 K HA -0.254 4.066 4.320 -0.000 0.000 0.218 411 K C 2.215 178.904 176.600 0.148 0.000 1.053 411 K CA 2.266 58.632 56.287 0.133 0.000 0.946 411 K CB -0.958 31.637 32.500 0.157 0.000 0.723 411 K HN 0.483 nan 8.250 nan 0.000 0.446 412 G N 0.316 109.239 108.800 0.206 0.000 2.505 412 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.220 412 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.220 412 G C 1.549 176.667 174.900 0.364 0.000 1.145 412 G CA 1.614 46.869 45.100 0.258 0.000 0.761 412 G HN 0.565 nan 8.290 nan 0.000 0.571 413 S N 0.011 115.948 115.700 0.396 0.000 2.423 413 S HA 0.062 4.532 4.470 -0.000 0.000 0.231 413 S C 2.153 177.089 174.600 0.559 0.000 1.014 413 S CA 0.808 59.349 58.200 0.569 0.000 0.965 413 S CB -0.120 63.371 63.200 0.485 0.000 0.785 413 S HN 0.096 nan 8.310 nan 0.000 0.495 414 L N 1.832 123.211 121.223 0.261 0.000 2.095 414 L HA 0.222 4.562 4.340 -0.000 0.000 0.204 414 L C 2.780 179.679 176.870 0.048 0.000 1.080 414 L CA 1.435 56.317 54.840 0.070 0.000 0.759 414 L CB -1.440 40.547 42.059 -0.119 0.000 0.914 414 L HN 0.420 nan 8.230 nan 0.000 0.439 415 R N -1.138 119.357 120.500 -0.008 0.000 2.241 415 R HA -0.153 4.187 4.340 -0.000 0.000 0.224 415 R C 1.404 177.449 176.300 -0.425 0.000 1.101 415 R CA 1.115 57.087 56.100 -0.213 0.000 0.995 415 R CB 0.116 30.254 30.300 -0.271 0.000 0.870 415 R HN 0.488 nan 8.270 nan 0.000 0.463 416 H N -2.538 116.488 119.070 -0.074 0.000 3.457 416 H HA 0.105 4.661 4.556 -0.000 0.000 0.255 416 H C -0.207 174.654 175.328 -0.779 0.000 1.082 416 H CA 0.202 55.974 56.048 -0.461 0.000 1.189 416 H CB 0.743 30.115 29.762 -0.650 0.000 1.511 416 H HN 0.112 nan 8.280 nan 0.000 0.527 417 F N 0.309 120.401 119.950 0.236 0.000 2.811 417 F HA 0.273 4.800 4.527 -0.000 0.000 0.342 417 F C 1.636 177.606 175.800 0.283 0.000 1.203 417 F CA -0.295 57.842 58.000 0.228 0.000 1.173 417 F CB 0.615 39.751 39.000 0.226 0.000 1.094 417 F HN -0.199 nan 8.300 nan 0.000 0.510 418 K N 0.955 121.536 120.400 0.302 0.000 2.360 418 K HA -0.153 4.167 4.320 -0.000 0.000 0.201 418 K C 1.167 177.924 176.600 0.263 0.000 1.046 418 K CA 1.849 58.294 56.287 0.263 0.000 0.940 418 K CB 0.057 32.604 32.500 0.080 0.000 0.748 418 K HN 0.280 nan 8.250 nan 0.000 0.465 419 D N -0.068 120.463 120.400 0.218 0.000 2.162 419 D HA -0.145 4.495 4.640 -0.000 0.000 0.203 419 D C 1.627 178.023 176.300 0.160 0.000 0.967 419 D CA 0.825 54.918 54.000 0.154 0.000 0.840 419 D CB -0.100 40.771 40.800 0.119 0.000 0.972 419 D HN 0.345 nan 8.370 nan 0.000 0.482 420 Q N -0.406 119.507 119.800 0.188 0.000 2.167 420 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 420 Q C 1.757 177.775 176.000 0.031 0.000 0.970 420 Q CA 1.024 56.877 55.803 0.084 0.000 0.855 420 Q CB -0.019 28.739 28.738 0.033 0.000 0.911 420 Q HN 0.392 nan 8.270 nan 0.000 0.438 421 Y N 0.101 120.457 120.300 0.093 0.000 2.114 421 Y HA -0.201 4.349 4.550 -0.000 0.000 0.284 421 Y C 2.047 177.964 175.900 0.027 0.000 1.119 421 Y CA 1.094 59.228 58.100 0.057 0.000 1.108 421 Y CB -0.264 38.223 38.460 0.046 0.000 0.995 421 Y HN 0.022 nan 8.280 nan 0.000 0.491 422 L N -0.545 120.806 121.223 0.213 0.000 2.081 422 L HA -0.305 4.035 4.340 -0.000 0.000 0.212 422 L C 2.637 179.554 176.870 0.078 0.000 1.080 422 L CA 1.161 56.067 54.840 0.109 0.000 0.754 422 L CB -0.895 41.214 42.059 0.083 0.000 0.893 422 L HN 0.280 nan 8.230 nan 0.000 0.433 423 A N -0.152 122.716 122.820 0.080 0.000 1.877 423 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 423 A C 2.143 179.750 177.584 0.038 0.000 1.186 423 A CA 1.610 53.679 52.037 0.053 0.000 0.620 423 A CB -0.592 18.439 19.000 0.052 0.000 0.822 423 A HN 0.279 nan 8.150 nan 0.000 0.443 424 L N -0.642 120.602 121.223 0.035 0.000 2.141 424 L HA -0.038 4.302 4.340 -0.000 0.000 0.209 424 L C 2.898 179.781 176.870 0.021 0.000 1.094 424 L CA 1.645 56.497 54.840 0.019 0.000 0.763 424 L CB -0.669 41.390 42.059 0.000 0.000 0.908 424 L HN 0.393 nan 8.230 nan 0.000 0.437 425 A N -0.646 122.194 122.820 0.034 0.000 1.872 425 A HA -0.151 4.169 4.320 -0.000 0.000 0.214 425 A C 2.456 180.051 177.584 0.018 0.000 1.187 425 A CA 1.265 53.316 52.037 0.024 0.000 0.614 425 A CB -0.346 18.672 19.000 0.030 0.000 0.826 425 A HN 0.311 nan 8.150 nan 0.000 0.442 426 R N -0.131 120.383 120.500 0.023 0.000 2.073 426 R HA -0.058 4.282 4.340 -0.000 0.000 0.229 426 R C 1.324 177.633 176.300 0.015 0.000 1.120 426 R CA 1.478 57.589 56.100 0.018 0.000 0.967 426 R CB -0.186 30.126 30.300 0.021 0.000 0.862 426 R HN 0.618 nan 8.270 nan 0.000 0.436 427 E N 0.883 121.093 120.200 0.017 0.000 2.437 427 E HA 0.029 4.379 4.350 -0.000 0.000 0.189 427 E C -0.427 176.180 176.600 0.012 0.000 1.054 427 E CA -0.161 56.248 56.400 0.015 0.000 0.874 427 E CB 0.424 30.134 29.700 0.017 0.000 1.011 427 E HN -0.011 nan 8.360 nan 0.000 0.474 428 K N 1.287 121.693 120.400 0.011 0.000 3.311 428 K HA -0.221 4.099 4.320 -0.000 0.000 0.270 428 K C -0.539 176.067 176.600 0.010 0.000 0.927 428 K CA 0.708 57.000 56.287 0.008 0.000 0.706 428 K CB -1.342 31.162 32.500 0.007 0.000 1.418 428 K HN 0.270 nan 8.250 nan 0.000 0.459 429 R N 0.842 121.348 120.500 0.011 0.000 2.387 429 R HA 0.286 4.626 4.340 -0.000 0.000 0.314 429 R C -1.988 174.320 176.300 0.012 0.000 0.958 429 R CA -1.828 54.279 56.100 0.013 0.000 0.846 429 R CB 1.593 31.901 30.300 0.014 0.000 1.147 429 R HN 0.002 nan 8.270 nan 0.000 0.447 430 P HA 0.006 nan 4.420 nan 0.000 0.274 430 P C -0.324 176.995 177.300 0.032 0.000 1.260 430 P CA -0.323 62.795 63.100 0.029 0.000 0.793 430 P CB 0.528 32.250 31.700 0.037 0.000 1.048 431 V N -2.637 117.309 119.914 0.053 0.000 2.686 431 V HA 0.271 4.391 4.120 -0.000 0.000 0.295 431 V C -1.952 174.166 176.094 0.040 0.000 1.055 431 V CA -2.049 60.281 62.300 0.050 0.000 1.050 431 V CB -0.461 31.416 31.823 0.091 0.000 0.984 431 V HN 0.478 nan 8.190 nan 0.000 0.482 432 P HA 0.210 nan 4.420 nan 0.000 0.268 432 P C -0.669 176.641 177.300 0.016 0.000 1.204 432 P CA -0.117 62.993 63.100 0.018 0.000 0.768 432 P CB 0.467 32.173 31.700 0.011 0.000 0.842 433 R N 3.439 123.947 120.500 0.013 0.000 2.790 433 R HA 0.326 4.666 4.340 -0.000 0.000 0.274 433 R C -1.731 174.570 176.300 0.002 0.000 1.334 433 R CA -1.476 54.627 56.100 0.004 0.000 1.543 433 R CB -0.306 29.996 30.300 0.003 0.000 1.154 433 R HN 0.517 nan 8.270 nan 0.000 0.601 434 P HA 0.077 nan 4.420 nan 0.000 0.272 434 P C -0.175 177.133 177.300 0.013 0.000 1.230 434 P CA -0.288 62.818 63.100 0.009 0.000 0.788 434 P CB 0.946 32.651 31.700 0.008 0.000 0.949 435 S N 0.828 116.545 115.700 0.028 0.000 2.448 435 S HA 0.202 4.672 4.470 -0.000 0.000 0.279 435 S C 0.676 175.321 174.600 0.075 0.000 1.195 435 S CA -0.516 57.716 58.200 0.054 0.000 1.051 435 S CB -0.422 62.821 63.200 0.071 0.000 0.948 435 S HN 0.321 nan 8.310 nan 0.000 0.493 436 L N 5.164 126.446 121.223 0.099 0.000 2.717 436 L HA 0.455 4.795 4.340 -0.000 0.000 0.239 436 L C 0.279 177.260 176.870 0.185 0.000 1.086 436 L CA 0.026 54.927 54.840 0.101 0.000 0.897 436 L CB 0.081 42.174 42.059 0.057 0.000 1.214 436 L HN 0.822 nan 8.230 nan 0.000 0.508 437 W N 1.608 122.895 121.300 -0.021 0.000 2.438 437 W HA 0.610 5.270 4.660 -0.000 0.000 0.324 437 W C -0.112 176.398 176.519 -0.015 0.000 1.119 437 W CA -1.217 56.116 57.345 -0.020 0.000 1.221 437 W CB 0.582 30.029 29.460 -0.022 0.000 1.253 437 W HN -0.121 nan 8.180 nan 0.000 0.555 438 R N 0.000 120.348 120.500 -0.253 0.000 2.786 438 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 438 R CA 0.000 55.857 56.100 -0.405 0.000 0.921 438 R CB 0.000 30.154 30.300 -0.243 0.000 0.687 438 R HN 0.000 nan 8.270 nan 0.000 0.535