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 1rk2_1_B DATA FIRST_RESID 2 DATA SEQUENCE QNAGSLVVLG SINADHILNL QSFPTPGETV TGNHYQVAFG GKGANQAVAA DATA SEQUENCE GRSGANIAFI ACTGDDSIGE SVRQQLATDN IDITPVSVIK GESTGVALIF DATA SEQUENCE VNGEGENVIG IHAGANAALS PALVEAQRER IANASALLMQ LESPLESVMA DATA SEQUENCE AAKIAHQNKT IVALNPAPAR ELPDELLALV DIITPNETEA EKLTGIRVEN DATA SEQUENCE DEDAAKAAQV LHEKGIRTVL ITLGSRGVWA SVNGEGQRVP GFRVQAVDTI DATA SEQUENCE AAGDTFNGAL ITALLEEKPL PEAIRFAHAA AAIAVTRKGA QPSVPWREEI DATA SEQUENCE DAFLDRQ 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.992 176.000 -0.014 0.000 1.003 2 Q CA 0.000 55.797 55.803 -0.011 0.000 1.022 2 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 3 N N 1.696 120.390 118.700 -0.010 0.000 2.036 3 N HA 0.159 4.899 4.740 -0.000 0.000 0.288 3 N C -0.171 175.328 175.510 -0.018 0.000 1.293 3 N CA 1.043 54.085 53.050 -0.012 0.000 0.808 3 N CB 0.182 38.665 38.487 -0.007 0.000 1.040 3 N HN 0.523 nan 8.380 nan 0.000 0.489 4 A N 2.372 125.177 122.820 -0.026 0.000 2.262 4 A HA 0.546 4.866 4.320 -0.000 0.000 0.273 4 A C 1.135 178.703 177.584 -0.026 0.000 1.202 4 A CA 0.087 52.105 52.037 -0.033 0.000 0.811 4 A CB -0.317 18.655 19.000 -0.048 0.000 1.159 4 A HN 0.621 nan 8.150 nan 0.000 0.505 5 G N -0.422 108.361 108.800 -0.028 0.000 2.664 5 G HA2 0.416 4.375 3.960 -0.000 0.000 0.242 5 G HA3 0.416 4.375 3.960 -0.000 0.000 0.242 5 G C 0.417 175.305 174.900 -0.020 0.000 1.225 5 G CA 0.405 45.492 45.100 -0.022 0.000 0.849 5 G HN 1.479 nan 8.290 nan 0.000 0.581 6 S N -0.514 115.178 115.700 -0.013 0.000 2.562 6 S HA 0.509 4.979 4.470 -0.000 0.000 0.275 6 S C -0.401 174.194 174.600 -0.009 0.000 1.281 6 S CA -0.762 57.432 58.200 -0.009 0.000 1.045 6 S CB 1.661 64.859 63.200 -0.003 0.000 0.962 6 S HN 0.772 nan 8.310 nan 0.000 0.503 7 L N 3.193 124.411 121.223 -0.008 0.000 2.329 7 L HA 0.766 5.106 4.340 -0.000 0.000 0.279 7 L C -1.200 175.676 176.870 0.009 0.000 1.014 7 L CA -0.595 54.241 54.840 -0.006 0.000 0.814 7 L CB 1.825 43.872 42.059 -0.021 0.000 1.257 7 L HN 0.629 nan 8.230 nan 0.000 0.424 8 V N 5.595 125.521 119.914 0.020 0.000 2.444 8 V HA 0.514 4.634 4.120 -0.000 0.000 0.294 8 V C -0.549 175.584 176.094 0.065 0.000 1.022 8 V CA -0.643 61.685 62.300 0.046 0.000 0.850 8 V CB 1.851 33.698 31.823 0.040 0.000 0.992 8 V HN 0.563 nan 8.190 nan 0.000 0.426 9 V N 6.461 126.447 119.914 0.119 0.000 2.398 9 V HA 0.517 4.637 4.120 -0.000 0.000 0.286 9 V C -0.288 175.998 176.094 0.319 0.000 1.026 9 V CA -0.534 61.862 62.300 0.160 0.000 0.868 9 V CB 1.753 33.606 31.823 0.049 0.000 0.982 9 V HN 0.716 nan 8.190 nan 0.000 0.443 10 L N 5.037 126.386 121.223 0.210 0.000 2.343 10 L HA 0.955 5.295 4.340 -0.000 0.000 0.278 10 L C 0.111 177.079 176.870 0.162 0.000 0.996 10 L CA 0.340 55.264 54.840 0.141 0.000 0.831 10 L CB 1.201 43.290 42.059 0.051 0.000 1.232 10 L HN 0.839 nan 8.230 nan 0.000 0.413 11 G N 1.828 110.733 108.800 0.174 0.000 2.427 11 G HA2 0.300 4.260 3.960 -0.000 0.000 0.306 11 G HA3 0.300 4.260 3.960 -0.000 0.000 0.306 11 G C -1.365 173.601 174.900 0.110 0.000 1.280 11 G CA -0.042 45.156 45.100 0.164 0.000 0.837 11 G HN 0.697 nan 8.290 nan 0.000 0.482 12 S N -1.135 114.643 115.700 0.130 0.000 2.632 12 S HA 0.776 5.246 4.470 -0.000 0.000 0.267 12 S C -0.200 174.500 174.600 0.166 0.000 1.276 12 S CA -0.426 57.827 58.200 0.087 0.000 0.998 12 S CB 1.223 64.453 63.200 0.049 0.000 0.953 12 S HN 0.671 nan 8.310 nan 0.000 0.547 13 I N 1.534 122.154 120.570 0.084 0.000 2.534 13 I HA 0.426 4.596 4.170 -0.000 0.000 0.288 13 I C -0.571 175.581 176.117 0.059 0.000 1.077 13 I CA -0.496 60.859 61.300 0.091 0.000 1.051 13 I CB 1.893 39.924 38.000 0.051 0.000 1.234 13 I HN 0.760 nan 8.210 nan 0.000 0.425 14 N N 3.294 122.042 118.700 0.081 0.000 2.321 14 N HA 0.765 5.505 4.740 -0.000 0.000 0.290 14 N C -1.097 174.502 175.510 0.148 0.000 1.212 14 N CA -0.794 52.315 53.050 0.099 0.000 0.767 14 N CB 2.484 41.024 38.487 0.088 0.000 1.494 14 N HN 0.594 nan 8.380 nan 0.000 0.479 15 A N 1.127 124.046 122.820 0.165 0.000 2.258 15 A HA 0.358 4.678 4.320 -0.000 0.000 0.316 15 A C -1.174 176.454 177.584 0.073 0.000 1.279 15 A CA -0.651 51.482 52.037 0.160 0.000 0.876 15 A CB 0.290 19.401 19.000 0.184 0.000 1.170 15 A HN 0.544 nan 8.150 nan 0.000 0.520 16 D N 1.708 122.093 120.400 -0.025 0.000 2.256 16 D HA 0.283 4.923 4.640 -0.000 0.000 0.250 16 D C -0.383 175.763 176.300 -0.258 0.000 1.093 16 D CA 0.498 54.472 54.000 -0.044 0.000 0.882 16 D CB 0.655 41.444 40.800 -0.019 0.000 1.185 16 D HN 0.531 nan 8.370 nan 0.000 0.437 17 H N 2.322 121.397 119.070 0.010 0.000 2.718 17 H HA 0.357 4.913 4.556 -0.000 0.000 0.295 17 H C -0.197 175.174 175.328 0.071 0.000 1.051 17 H CA -0.350 55.709 56.048 0.017 0.000 1.260 17 H CB 0.783 30.638 29.762 0.154 0.000 1.403 17 H HN 0.203 nan 8.280 nan 0.000 0.488 18 I N 4.257 124.843 120.570 0.027 0.000 2.354 18 I HA 0.129 4.299 4.170 -0.000 0.000 0.292 18 I C -0.397 175.886 176.117 0.277 0.000 0.989 18 I CA -0.784 60.600 61.300 0.139 0.000 1.188 18 I CB 1.789 39.828 38.000 0.066 0.000 1.342 18 I HN 0.197 nan 8.210 nan 0.000 0.457 19 L N 6.968 128.436 121.223 0.409 0.000 2.319 19 L HA 0.472 4.812 4.340 -0.000 0.000 0.281 19 L C -0.827 176.234 176.870 0.317 0.000 1.005 19 L CA -0.138 54.959 54.840 0.427 0.000 0.828 19 L CB 1.089 43.431 42.059 0.471 0.000 1.227 19 L HN 0.451 nan 8.230 nan 0.000 0.415 20 N N 5.091 123.941 118.700 0.249 0.000 2.444 20 N HA 0.631 5.371 4.740 -0.000 0.000 0.271 20 N C -1.127 174.442 175.510 0.100 0.000 1.069 20 N CA -0.295 52.856 53.050 0.168 0.000 0.965 20 N CB 0.946 39.523 38.487 0.150 0.000 1.092 20 N HN 0.479 nan 8.380 nan 0.000 0.476 21 L N -0.420 120.824 121.223 0.036 0.000 2.341 21 L HA 0.609 4.949 4.340 -0.000 0.000 0.254 21 L C 0.919 177.740 176.870 -0.082 0.000 1.040 21 L CA -1.021 53.799 54.840 -0.033 0.000 0.837 21 L CB 0.799 42.803 42.059 -0.091 0.000 1.425 21 L HN 0.214 nan 8.230 nan 0.000 0.414 22 Q N 0.823 120.571 119.800 -0.086 0.000 1.965 22 Q HA 0.165 4.505 4.340 -0.000 0.000 0.200 22 Q C 0.032 175.934 176.000 -0.163 0.000 0.981 22 Q CA 1.908 57.651 55.803 -0.100 0.000 0.834 22 Q CB 0.044 28.740 28.738 -0.070 0.000 0.900 22 Q HN 0.819 nan 8.270 nan 0.000 0.426 23 S N -0.386 115.221 115.700 -0.155 0.000 2.526 23 S HA 0.484 4.954 4.470 -0.000 0.000 0.293 23 S C -1.021 173.500 174.600 -0.131 0.000 1.092 23 S CA -0.791 57.298 58.200 -0.185 0.000 0.980 23 S CB 0.708 63.853 63.200 -0.092 0.000 1.048 23 S HN 0.215 nan 8.310 nan 0.000 0.483 24 F N 4.030 123.962 119.950 -0.031 0.000 2.602 24 F HA 0.224 4.751 4.527 -0.000 0.000 0.367 24 F C -1.241 174.522 175.800 -0.062 0.000 1.126 24 F CA -1.526 56.450 58.000 -0.039 0.000 1.321 24 F CB -0.302 38.730 39.000 0.054 0.000 1.094 24 F HN 0.304 nan 8.300 nan 0.000 0.594 25 P HA 0.199 nan 4.420 nan 0.000 0.276 25 P C -0.562 176.788 177.300 0.084 0.000 1.261 25 P CA -0.338 62.782 63.100 0.033 0.000 0.800 25 P CB 1.152 32.825 31.700 -0.044 0.000 1.066 26 T N -3.323 111.264 114.554 0.055 0.000 2.949 26 T HA 0.537 4.887 4.350 -0.000 0.000 0.287 26 T C -2.682 172.044 174.700 0.043 0.000 1.034 26 T CA -2.609 59.524 62.100 0.055 0.000 1.018 26 T CB 0.151 69.045 68.868 0.043 0.000 1.135 26 T HN 0.137 nan 8.240 nan 0.000 0.532 27 P HA 0.185 nan 4.420 nan 0.000 0.264 27 P C 1.207 178.522 177.300 0.025 0.000 1.173 27 P CA 1.580 64.699 63.100 0.031 0.000 0.761 27 P CB -0.139 31.575 31.700 0.024 0.000 0.794 28 G N 0.927 109.741 108.800 0.023 0.000 2.205 28 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.269 28 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.269 28 G C 0.273 175.181 174.900 0.014 0.000 0.977 28 G CA 0.570 45.680 45.100 0.017 0.000 0.652 28 G HN 0.663 nan 8.290 nan 0.000 0.539 29 E N -0.073 120.138 120.200 0.017 0.000 2.283 29 E HA 0.634 4.984 4.350 -0.000 0.000 0.267 29 E C -0.566 176.035 176.600 0.002 0.000 1.045 29 E CA -0.311 56.093 56.400 0.008 0.000 0.884 29 E CB 0.913 30.618 29.700 0.008 0.000 1.106 29 E HN 0.067 nan 8.360 nan 0.000 0.408 30 T N 2.144 116.690 114.554 -0.013 0.000 2.881 30 T HA 0.400 4.749 4.350 -0.000 0.000 0.291 30 T C -1.185 173.487 174.700 -0.046 0.000 0.990 30 T CA -0.551 61.534 62.100 -0.025 0.000 0.976 30 T CB 1.223 70.081 68.868 -0.016 0.000 0.970 30 T HN 0.220 nan 8.240 nan 0.000 0.438 31 V N 3.039 122.905 119.914 -0.080 0.000 2.680 31 V HA 0.567 4.687 4.120 -0.000 0.000 0.309 31 V C 0.137 176.172 176.094 -0.098 0.000 1.052 31 V CA -0.762 61.482 62.300 -0.094 0.000 0.908 31 V CB 2.356 34.102 31.823 -0.129 0.000 1.001 31 V HN 0.923 nan 8.190 nan 0.000 0.431 32 T N 3.457 117.969 114.554 -0.070 0.000 2.767 32 T HA 0.575 4.925 4.350 -0.000 0.000 0.284 32 T C 0.469 175.140 174.700 -0.048 0.000 0.973 32 T CA -0.080 61.987 62.100 -0.055 0.000 0.996 32 T CB 1.392 70.238 68.868 -0.037 0.000 0.927 32 T HN 0.948 nan 8.240 nan 0.000 0.456 33 G N 1.494 110.274 108.800 -0.034 0.000 2.535 33 G HA2 0.302 4.262 3.960 -0.000 0.000 0.303 33 G HA3 0.302 4.262 3.960 -0.000 0.000 0.303 33 G C 0.758 175.675 174.900 0.029 0.000 1.237 33 G CA -0.754 44.346 45.100 -0.000 0.000 0.986 33 G HN 0.734 nan 8.290 nan 0.000 0.494 34 N N -1.569 117.169 118.700 0.065 0.000 2.220 34 N HA 0.018 4.758 4.740 -0.000 0.000 0.195 34 N C -0.129 175.480 175.510 0.164 0.000 1.123 34 N CA 0.036 53.138 53.050 0.085 0.000 0.874 34 N CB 0.717 39.245 38.487 0.069 0.000 0.995 34 N HN 0.522 nan 8.380 nan 0.000 0.498 35 H N -0.747 118.371 119.070 0.080 0.000 3.086 35 H HA 0.208 4.764 4.556 -0.000 0.000 0.353 35 H C -2.140 173.301 175.328 0.188 0.000 1.134 35 H CA -0.460 55.651 56.048 0.105 0.000 1.248 35 H CB 2.060 31.860 29.762 0.065 0.000 1.878 35 H HN 0.033 nan 8.280 nan 0.000 0.527 36 Y N 3.912 123.991 120.300 -0.368 0.000 2.425 36 Y HA 0.389 4.939 4.550 -0.000 0.000 0.344 36 Y C -1.208 174.578 175.900 -0.190 0.000 0.969 36 Y CA -0.455 57.562 58.100 -0.138 0.000 1.052 36 Y CB 1.666 40.080 38.460 -0.076 0.000 1.215 36 Y HN 0.707 nan 8.280 nan 0.000 0.451 37 Q N 4.926 124.377 119.800 -0.581 0.000 2.309 37 Q HA 0.668 5.008 4.340 -0.000 0.000 0.273 37 Q C -2.306 173.327 176.000 -0.612 0.000 1.040 37 Q CA -0.864 54.660 55.803 -0.464 0.000 0.834 37 Q CB 2.253 30.944 28.738 -0.079 0.000 1.345 37 Q HN 0.599 nan 8.270 nan 0.000 0.414 38 V N 2.369 121.967 119.914 -0.527 0.000 2.370 38 V HA 0.925 5.045 4.120 -0.000 0.000 0.283 38 V C -0.393 175.469 176.094 -0.386 0.000 1.023 38 V CA -0.105 61.888 62.300 -0.512 0.000 0.857 38 V CB 0.764 32.319 31.823 -0.447 0.000 0.985 38 V HN 0.850 nan 8.190 nan 0.000 0.443 39 A N 4.079 126.690 122.820 -0.348 0.000 2.593 39 A HA 0.892 5.212 4.320 -0.000 0.000 0.290 39 A C -1.208 176.263 177.584 -0.187 0.000 1.126 39 A CA -0.581 51.261 52.037 -0.326 0.000 0.695 39 A CB 1.158 20.042 19.000 -0.194 0.000 1.290 39 A HN 0.453 nan 8.150 nan 0.000 0.414 40 F N 0.775 120.692 119.950 -0.055 0.000 2.484 40 F HA 0.542 5.069 4.527 -0.000 0.000 0.360 40 F C 1.187 176.970 175.800 -0.027 0.000 1.101 40 F CA 0.617 58.598 58.000 -0.031 0.000 1.251 40 F CB 1.023 40.015 39.000 -0.014 0.000 1.132 40 F HN 0.832 nan 8.300 nan 0.000 0.570 41 G N -0.168 108.752 108.800 0.200 0.000 3.085 41 G HA2 0.627 4.587 3.960 -0.000 0.000 0.264 41 G HA3 0.627 4.587 3.960 -0.000 0.000 0.264 41 G C -0.485 174.465 174.900 0.084 0.000 1.206 41 G CA -0.419 44.743 45.100 0.103 0.000 0.809 41 G HN 1.136 nan 8.290 nan 0.000 0.592 42 G N -0.806 108.032 108.800 0.064 0.000 3.209 42 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.686 42 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.686 42 G C 0.441 175.370 174.900 0.050 0.000 1.065 42 G CA 0.388 45.526 45.100 0.064 0.000 0.812 42 G HN 0.726 nan 8.290 nan 0.000 0.573 43 K N 1.228 121.654 120.400 0.044 0.000 2.113 43 K HA -0.127 4.193 4.320 -0.000 0.000 0.208 43 K C 2.824 179.439 176.600 0.025 0.000 1.047 43 K CA 1.901 58.205 56.287 0.029 0.000 0.928 43 K CB -0.134 32.385 32.500 0.033 0.000 0.716 43 K HN 0.739 nan 8.250 nan 0.000 0.446 44 G N 1.233 110.087 108.800 0.089 0.000 2.433 44 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.216 44 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.216 44 G C 1.648 176.480 174.900 -0.113 0.000 1.186 44 G CA 1.036 46.232 45.100 0.161 0.000 0.779 44 G HN 0.373 nan 8.290 nan 0.000 0.543 45 A N 1.183 123.994 122.820 -0.014 0.000 1.902 45 A HA -0.084 4.236 4.320 -0.000 0.000 0.217 45 A C 2.294 179.723 177.584 -0.259 0.000 1.181 45 A CA 1.935 53.811 52.037 -0.268 0.000 0.623 45 A CB -0.465 18.545 19.000 0.017 0.000 0.818 45 A HN 0.357 nan 8.150 nan 0.000 0.443 46 N N 0.049 118.675 118.700 -0.123 0.000 2.120 46 N HA -0.179 4.561 4.740 -0.000 0.000 0.188 46 N C 1.854 177.272 175.510 -0.153 0.000 1.024 46 N CA 1.707 54.693 53.050 -0.106 0.000 0.852 46 N CB -0.517 37.943 38.487 -0.045 0.000 1.003 46 N HN 0.681 nan 8.380 nan 0.000 0.424 47 Q N 0.170 119.876 119.800 -0.157 0.000 2.167 47 Q HA 0.100 4.440 4.340 -0.000 0.000 0.202 47 Q C 2.050 177.908 176.000 -0.237 0.000 0.970 47 Q CA 1.196 56.906 55.803 -0.155 0.000 0.855 47 Q CB -0.065 28.613 28.738 -0.099 0.000 0.911 47 Q HN 0.399 nan 8.270 nan 0.000 0.438 48 A N 0.190 122.769 122.820 -0.402 0.000 1.898 48 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 48 A C 2.268 179.645 177.584 -0.346 0.000 1.181 48 A CA 1.193 52.936 52.037 -0.490 0.000 0.620 48 A CB -0.562 17.810 19.000 -1.047 0.000 0.819 48 A HN 0.208 nan 8.150 nan 0.000 0.442 49 V N -0.163 119.556 119.914 -0.324 0.000 2.358 49 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 49 V C 3.036 178.956 176.094 -0.291 0.000 1.047 49 V CA 1.783 63.914 62.300 -0.282 0.000 1.035 49 V CB -1.172 30.510 31.823 -0.234 0.000 0.658 49 V HN 0.606 nan 8.190 nan 0.000 0.452 50 A N 0.092 122.771 122.820 -0.236 0.000 1.902 50 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 50 A C 2.431 179.911 177.584 -0.173 0.000 1.181 50 A CA 2.163 54.077 52.037 -0.205 0.000 0.623 50 A CB -0.775 18.137 19.000 -0.145 0.000 0.818 50 A HN 0.555 nan 8.150 nan 0.000 0.443 51 A N -0.473 122.253 122.820 -0.156 0.000 1.858 51 A HA 0.143 4.463 4.320 -0.000 0.000 0.216 51 A C 2.462 179.980 177.584 -0.111 0.000 1.190 51 A CA 1.999 53.969 52.037 -0.110 0.000 0.617 51 A CB -1.513 17.420 19.000 -0.112 0.000 0.827 51 A HN 0.735 nan 8.150 nan 0.000 0.443 52 G N -0.532 108.176 108.800 -0.155 0.000 2.480 52 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.216 52 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.216 52 G C 1.756 176.555 174.900 -0.168 0.000 1.200 52 G CA 0.973 45.991 45.100 -0.137 0.000 0.782 52 G HN 0.554 nan 8.290 nan 0.000 0.554 53 R N 0.649 120.926 120.500 -0.373 0.000 2.120 53 R HA -0.071 4.268 4.340 -0.000 0.000 0.234 53 R C 2.904 179.109 176.300 -0.157 0.000 1.123 53 R CA 1.504 57.257 56.100 -0.578 0.000 0.975 53 R CB -0.290 29.314 30.300 -1.160 0.000 0.866 53 R HN 0.535 nan 8.270 nan 0.000 0.446 54 S N -1.098 114.550 115.700 -0.085 0.000 2.607 54 S HA 0.101 4.570 4.470 -0.000 0.000 0.224 54 S C 1.272 175.958 174.600 0.143 0.000 0.969 54 S CA 0.493 58.750 58.200 0.094 0.000 0.927 54 S CB 0.750 64.054 63.200 0.174 0.000 0.772 54 S HN 0.513 nan 8.310 nan 0.000 0.533 55 G N 0.078 108.920 108.800 0.069 0.000 2.175 55 G HA2 0.072 4.032 3.960 -0.000 0.000 0.182 55 G HA3 0.072 4.032 3.960 -0.000 0.000 0.182 55 G C 0.158 175.066 174.900 0.014 0.000 1.003 55 G CA -0.245 44.891 45.100 0.059 0.000 0.666 55 G HN 1.061 nan 8.290 nan 0.000 0.506 56 A N -0.033 122.783 122.820 -0.007 0.000 2.287 56 A HA 0.659 4.979 4.320 -0.000 0.000 0.273 56 A C 0.351 177.926 177.584 -0.016 0.000 1.091 56 A CA -0.311 51.712 52.037 -0.024 0.000 0.817 56 A CB 0.336 19.313 19.000 -0.039 0.000 1.069 56 A HN 0.288 nan 8.150 nan 0.000 0.492 57 N N 1.584 120.274 118.700 -0.016 0.000 2.645 57 N HA 0.280 5.020 4.740 -0.000 0.000 0.233 57 N C -1.099 174.406 175.510 -0.008 0.000 1.058 57 N CA -0.001 53.045 53.050 -0.007 0.000 0.942 57 N CB 1.219 39.702 38.487 -0.006 0.000 1.210 57 N HN 0.598 nan 8.380 nan 0.000 0.512 58 I N 0.961 121.526 120.570 -0.008 0.000 2.608 58 I HA 0.657 4.827 4.170 -0.000 0.000 0.295 58 I C -1.124 175.004 176.117 0.018 0.000 1.049 58 I CA -0.839 60.458 61.300 -0.006 0.000 1.063 58 I CB 1.955 39.933 38.000 -0.037 0.000 1.248 58 I HN 0.276 nan 8.210 nan 0.000 0.424 59 A N 6.496 129.343 122.820 0.045 0.000 2.374 59 A HA 0.737 5.057 4.320 -0.000 0.000 0.317 59 A C -1.759 175.926 177.584 0.168 0.000 1.094 59 A CA -0.468 51.618 52.037 0.081 0.000 0.765 59 A CB 1.252 20.285 19.000 0.054 0.000 1.268 59 A HN 0.561 nan 8.150 nan 0.000 0.438 60 F N 2.722 122.657 119.950 -0.026 0.000 2.427 60 F HA 0.610 5.137 4.527 -0.000 0.000 0.348 60 F C -0.735 175.048 175.800 -0.028 0.000 1.125 60 F CA -1.626 56.357 58.000 -0.030 0.000 0.989 60 F CB 1.006 39.983 39.000 -0.039 0.000 1.165 60 F HN 0.422 nan 8.300 nan 0.000 0.442 61 I N 6.522 127.031 120.570 -0.101 0.000 2.304 61 I HA 0.643 4.813 4.170 -0.000 0.000 0.291 61 I C -0.042 175.725 176.117 -0.583 0.000 1.018 61 I CA -0.157 60.988 61.300 -0.258 0.000 1.260 61 I CB 0.492 38.431 38.000 -0.102 0.000 1.390 61 I HN 0.768 nan 8.210 nan 0.000 0.475 62 A N 5.449 127.895 122.820 -0.623 0.000 2.536 62 A HA 0.796 5.116 4.320 -0.000 0.000 0.293 62 A C -1.717 175.656 177.584 -0.352 0.000 1.119 62 A CA -0.493 51.167 52.037 -0.628 0.000 0.654 62 A CB 1.532 19.799 19.000 -1.220 0.000 1.291 62 A HN 0.620 nan 8.150 nan 0.000 0.439 63 C N 0.702 119.850 119.300 -0.252 0.000 2.609 63 C HA 0.893 5.353 4.460 -0.000 0.000 0.313 63 C C 0.484 175.405 174.990 -0.116 0.000 1.175 63 C CA 0.051 58.976 59.018 -0.155 0.000 1.434 63 C CB 1.119 28.791 27.740 -0.113 0.000 2.005 63 C HN 1.186 nan 8.230 nan 0.000 0.471 64 T N -0.034 114.468 114.554 -0.087 0.000 2.910 64 T HA 0.844 5.194 4.350 -0.000 0.000 0.287 64 T C 0.232 174.912 174.700 -0.033 0.000 1.050 64 T CA -0.261 61.807 62.100 -0.054 0.000 1.011 64 T CB 1.634 70.472 68.868 -0.050 0.000 1.195 64 T HN 0.957 nan 8.240 nan 0.000 0.540 65 G N -0.194 108.601 108.800 -0.009 0.000 2.557 65 G HA2 0.449 4.409 3.960 -0.000 0.000 0.292 65 G HA3 0.449 4.409 3.960 -0.000 0.000 0.292 65 G C -0.219 174.684 174.900 0.005 0.000 1.237 65 G CA -0.602 44.500 45.100 0.004 0.000 0.978 65 G HN 0.868 nan 8.290 nan 0.000 0.498 66 D N -0.892 119.514 120.400 0.010 0.000 2.690 66 D HA 0.143 4.783 4.640 -0.000 0.000 0.236 66 D C -0.147 176.165 176.300 0.020 0.000 1.218 66 D CA -0.532 53.474 54.000 0.010 0.000 0.829 66 D CB 0.004 40.808 40.800 0.007 0.000 1.009 66 D HN 0.314 nan 8.370 nan 0.000 0.482 67 D N -1.885 118.533 120.400 0.029 0.000 2.487 67 D HA 0.269 4.909 4.640 -0.000 0.000 0.262 67 D C 0.928 177.255 176.300 0.044 0.000 1.130 67 D CA -0.983 53.041 54.000 0.040 0.000 1.038 67 D CB 0.650 41.483 40.800 0.054 0.000 1.142 67 D HN -0.171 nan 8.370 nan 0.000 0.575 68 S N -0.591 115.140 115.700 0.052 0.000 2.368 68 S HA -0.140 4.330 4.470 -0.000 0.000 0.225 68 S C 1.761 176.409 174.600 0.080 0.000 1.030 68 S CA 0.503 58.739 58.200 0.059 0.000 0.999 68 S CB -0.437 62.799 63.200 0.060 0.000 0.844 68 S HN 0.553 nan 8.310 nan 0.000 0.459 69 I N 2.266 122.895 120.570 0.099 0.000 2.361 69 I HA -0.083 4.086 4.170 -0.000 0.000 0.251 69 I C 2.157 178.335 176.117 0.101 0.000 1.133 69 I CA 1.154 62.541 61.300 0.145 0.000 1.413 69 I CB -0.921 37.179 38.000 0.167 0.000 1.073 69 I HN 0.265 nan 8.210 nan 0.000 0.424 70 G N -0.423 108.410 108.800 0.055 0.000 2.418 70 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.217 70 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.217 70 G C 1.555 176.446 174.900 -0.015 0.000 1.158 70 G CA 0.977 46.081 45.100 0.006 0.000 0.771 70 G HN 0.446 nan 8.290 nan 0.000 0.545 71 E N 1.003 121.210 120.200 0.012 0.000 2.106 71 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 71 E C 2.582 179.190 176.600 0.014 0.000 0.984 71 E CA 1.489 57.894 56.400 0.009 0.000 0.806 71 E CB -0.667 29.047 29.700 0.023 0.000 0.750 71 E HN 0.271 nan 8.360 nan 0.000 0.458 72 S N -0.913 114.818 115.700 0.052 0.000 2.356 72 S HA -0.116 4.354 4.470 -0.000 0.000 0.223 72 S C 2.049 176.648 174.600 -0.001 0.000 1.032 72 S CA 1.345 59.615 58.200 0.117 0.000 1.005 72 S CB -0.572 62.777 63.200 0.249 0.000 0.867 72 S HN 0.257 nan 8.310 nan 0.000 0.449 73 V N 1.766 121.517 119.914 -0.271 0.000 2.427 73 V HA -0.051 4.069 4.120 -0.000 0.000 0.248 73 V C 2.498 178.359 176.094 -0.388 0.000 1.051 73 V CA 1.910 63.701 62.300 -0.849 0.000 1.048 73 V CB -0.589 30.723 31.823 -0.851 0.000 0.666 73 V HN 0.475 nan 8.190 nan 0.000 0.456 74 R N -0.605 119.787 120.500 -0.179 0.000 2.096 74 R HA -0.207 4.133 4.340 -0.000 0.000 0.235 74 R C 2.393 178.666 176.300 -0.046 0.000 1.127 74 R CA 1.999 58.049 56.100 -0.084 0.000 0.968 74 R CB -0.321 29.950 30.300 -0.048 0.000 0.861 74 R HN 0.635 nan 8.270 nan 0.000 0.440 75 Q N 0.456 120.239 119.800 -0.028 0.000 2.079 75 Q HA -0.235 4.105 4.340 -0.000 0.000 0.200 75 Q C 2.131 178.149 176.000 0.030 0.000 0.974 75 Q CA 1.594 57.405 55.803 0.014 0.000 0.840 75 Q CB 0.122 28.882 28.738 0.037 0.000 0.898 75 Q HN 0.118 nan 8.270 nan 0.000 0.430 76 Q N 0.467 120.280 119.800 0.021 0.000 2.020 76 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 76 Q C 1.893 177.914 176.000 0.036 0.000 0.982 76 Q CA 1.759 57.607 55.803 0.075 0.000 0.838 76 Q CB -0.439 28.390 28.738 0.152 0.000 0.899 76 Q HN 0.531 nan 8.270 nan 0.000 0.423 77 L N 0.038 121.238 121.223 -0.039 0.000 2.081 77 L HA -0.208 4.132 4.340 -0.000 0.000 0.212 77 L C 2.406 179.286 176.870 0.017 0.000 1.080 77 L CA 1.144 55.970 54.840 -0.023 0.000 0.754 77 L CB -0.856 41.196 42.059 -0.013 0.000 0.893 77 L HN 0.354 nan 8.230 nan 0.000 0.433 78 A N -0.046 122.791 122.820 0.029 0.000 2.019 78 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 78 A C 2.289 179.913 177.584 0.066 0.000 1.164 78 A CA 1.989 54.052 52.037 0.043 0.000 0.644 78 A CB -0.779 18.244 19.000 0.037 0.000 0.805 78 A HN 0.537 nan 8.150 nan 0.000 0.449 79 T N -3.658 110.949 114.554 0.088 0.000 3.129 79 T HA 0.060 4.410 4.350 -0.000 0.000 0.251 79 T C 0.354 175.187 174.700 0.222 0.000 1.117 79 T CA 0.730 62.912 62.100 0.137 0.000 1.034 79 T CB -0.055 68.897 68.868 0.139 0.000 0.968 79 T HN 0.297 nan 8.240 nan 0.000 0.526 80 D N 2.001 122.481 120.400 0.134 0.000 2.427 80 D HA 0.149 4.789 4.640 -0.000 0.000 0.224 80 D C 0.475 176.780 176.300 0.007 0.000 1.157 80 D CA -0.154 53.879 54.000 0.054 0.000 0.828 80 D CB -0.348 40.399 40.800 -0.088 0.000 0.974 80 D HN 0.426 nan 8.370 nan 0.000 0.498 81 N N 0.818 119.575 118.700 0.095 0.000 2.738 81 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 81 N C -1.248 174.271 175.510 0.015 0.000 1.047 81 N CA 0.446 53.539 53.050 0.071 0.000 0.707 81 N CB -1.390 37.157 38.487 0.099 0.000 0.937 81 N HN 0.288 nan 8.380 nan 0.000 0.545 82 I N -0.176 120.402 120.570 0.013 0.000 2.465 82 I HA 0.208 4.378 4.170 -0.000 0.000 0.291 82 I C -0.101 176.038 176.117 0.037 0.000 1.014 82 I CA -1.017 60.287 61.300 0.007 0.000 1.093 82 I CB 1.547 39.536 38.000 -0.018 0.000 1.267 82 I HN 0.106 nan 8.210 nan 0.000 0.431 83 D N 7.125 127.551 120.400 0.043 0.000 2.338 83 D HA 0.144 4.784 4.640 -0.000 0.000 0.255 83 D C 0.712 177.053 176.300 0.068 0.000 1.237 83 D CA -0.154 53.873 54.000 0.046 0.000 0.883 83 D CB 0.871 41.693 40.800 0.037 0.000 1.087 83 D HN 0.541 nan 8.370 nan 0.000 0.485 84 I N 1.086 121.691 120.570 0.058 0.000 3.861 84 I HA 0.071 4.241 4.170 -0.000 0.000 0.329 84 I C 1.577 177.706 176.117 0.020 0.000 1.321 84 I CA -0.149 61.188 61.300 0.062 0.000 1.126 84 I CB -0.338 37.694 38.000 0.053 0.000 1.018 84 I HN 0.243 nan 8.210 nan 0.000 0.407 85 T N 0.160 114.724 114.554 0.016 0.000 2.737 85 T HA -0.040 4.310 4.350 -0.000 0.000 0.269 85 T C -0.427 174.263 174.700 -0.017 0.000 1.040 85 T CA 1.265 63.365 62.100 -0.000 0.000 1.142 85 T CB -2.030 66.840 68.868 0.003 0.000 0.861 85 T HN 0.341 nan 8.240 nan 0.000 0.456 86 P HA 0.274 nan 4.420 nan 0.000 0.245 86 P C -0.391 176.843 177.300 -0.111 0.000 1.212 86 P CA -0.034 63.035 63.100 -0.052 0.000 0.774 86 P CB -0.093 31.587 31.700 -0.035 0.000 0.999 87 V N 0.486 120.334 119.914 -0.110 0.000 2.389 87 V HA 0.132 4.252 4.120 -0.000 0.000 0.264 87 V C 0.644 176.669 176.094 -0.115 0.000 1.049 87 V CA 0.037 62.235 62.300 -0.169 0.000 0.932 87 V CB 0.561 32.302 31.823 -0.136 0.000 1.011 87 V HN 0.020 nan 8.190 nan 0.000 0.475 88 S N 3.950 119.575 115.700 -0.125 0.000 2.586 88 S HA 0.531 5.001 4.470 -0.000 0.000 0.274 88 S C -0.119 174.436 174.600 -0.074 0.000 1.281 88 S CA -0.529 57.620 58.200 -0.085 0.000 1.035 88 S CB 1.756 64.908 63.200 -0.080 0.000 0.962 88 S HN 0.459 nan 8.310 nan 0.000 0.512 89 V N 4.177 124.061 119.914 -0.051 0.000 2.328 89 V HA 0.302 4.421 4.120 -0.000 0.000 0.278 89 V C -0.396 175.679 176.094 -0.032 0.000 1.021 89 V CA -0.650 61.627 62.300 -0.038 0.000 0.838 89 V CB 0.851 32.658 31.823 -0.026 0.000 0.999 89 V HN 0.672 nan 8.190 nan 0.000 0.447 90 I N 5.224 125.776 120.570 -0.031 0.000 2.291 90 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 90 I C 0.710 176.820 176.117 -0.012 0.000 1.064 90 I CA -0.455 60.831 61.300 -0.024 0.000 1.269 90 I CB 0.549 38.532 38.000 -0.029 0.000 1.418 90 I HN 0.583 nan 8.210 nan 0.000 0.485 91 K N 4.249 124.644 120.400 -0.010 0.000 2.448 91 K HA 0.292 4.612 4.320 -0.000 0.000 0.278 91 K C 1.147 177.748 176.600 0.001 0.000 1.009 91 K CA 0.519 56.804 56.287 -0.003 0.000 0.995 91 K CB 0.336 32.834 32.500 -0.003 0.000 0.917 91 K HN 0.895 nan 8.250 nan 0.000 0.481 92 G N 1.338 110.141 108.800 0.006 0.000 2.162 92 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 92 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 92 G C -0.191 174.719 174.900 0.016 0.000 0.976 92 G CA 0.276 45.382 45.100 0.010 0.000 0.655 92 G HN 0.531 nan 8.290 nan 0.000 0.533 93 E N 0.097 120.307 120.200 0.017 0.000 2.288 93 E HA 0.698 5.048 4.350 -0.000 0.000 0.268 93 E C 0.249 176.873 176.600 0.039 0.000 0.885 93 E CA 0.097 56.512 56.400 0.025 0.000 0.767 93 E CB 1.588 31.291 29.700 0.005 0.000 1.220 93 E HN 0.480 nan 8.360 nan 0.000 0.427 94 S N 0.670 116.413 115.700 0.073 0.000 2.654 94 S HA 0.548 5.018 4.470 -0.000 0.000 0.283 94 S C 0.063 174.711 174.600 0.080 0.000 1.180 94 S CA -0.772 57.486 58.200 0.095 0.000 1.021 94 S CB 1.251 64.543 63.200 0.154 0.000 1.018 94 S HN 0.358 nan 8.310 nan 0.000 0.532 95 T N 1.942 116.543 114.554 0.080 0.000 2.898 95 T HA 0.453 4.803 4.350 -0.000 0.000 0.301 95 T C 1.021 175.771 174.700 0.084 0.000 1.049 95 T CA 0.254 62.389 62.100 0.058 0.000 1.095 95 T CB 0.164 69.071 68.868 0.064 0.000 0.976 95 T HN 0.930 nan 8.240 nan 0.000 0.539 96 G N 0.773 109.591 108.800 0.031 0.000 2.484 96 G HA2 0.414 4.374 3.960 -0.000 0.000 0.235 96 G HA3 0.414 4.374 3.960 -0.000 0.000 0.235 96 G C -0.752 174.227 174.900 0.130 0.000 1.282 96 G CA -0.336 44.776 45.100 0.021 0.000 0.857 96 G HN 0.625 nan 8.290 nan 0.000 0.571 97 V N 0.611 120.630 119.914 0.176 0.000 2.789 97 V HA 0.772 4.892 4.120 -0.000 0.000 0.311 97 V C 0.089 176.286 176.094 0.172 0.000 1.073 97 V CA -0.545 61.890 62.300 0.226 0.000 0.921 97 V CB 1.888 33.864 31.823 0.255 0.000 1.009 97 V HN 1.246 nan 8.190 nan 0.000 0.426 98 A N 4.787 127.713 122.820 0.177 0.000 2.359 98 A HA 0.876 5.196 4.320 -0.000 0.000 0.303 98 A C -1.186 176.468 177.584 0.117 0.000 1.066 98 A CA -0.500 51.600 52.037 0.106 0.000 0.730 98 A CB 1.084 20.128 19.000 0.074 0.000 1.211 98 A HN 0.763 nan 8.150 nan 0.000 0.439 99 L N 3.297 124.533 121.223 0.022 0.000 2.282 99 L HA 0.593 4.933 4.340 -0.000 0.000 0.288 99 L C -0.755 176.033 176.870 -0.137 0.000 1.033 99 L CA -0.245 54.574 54.840 -0.035 0.000 0.807 99 L CB 1.125 43.101 42.059 -0.138 0.000 1.209 99 L HN 0.578 nan 8.230 nan 0.000 0.423 100 I N 2.676 123.206 120.570 -0.067 0.000 2.533 100 I HA 0.421 4.591 4.170 -0.000 0.000 0.290 100 I C -1.026 175.181 176.117 0.151 0.000 1.056 100 I CA -0.474 60.804 61.300 -0.037 0.000 1.057 100 I CB 2.249 40.289 38.000 0.067 0.000 1.240 100 I HN 0.266 nan 8.210 nan 0.000 0.423 101 F N 5.035 125.085 119.950 0.168 0.000 2.469 101 F HA 0.610 5.137 4.527 -0.000 0.000 0.332 101 F C 0.004 176.061 175.800 0.428 0.000 1.103 101 F CA -1.334 56.837 58.000 0.286 0.000 0.979 101 F CB 1.991 41.187 39.000 0.328 0.000 1.137 101 F HN -0.045 nan 8.300 nan 0.000 0.463 102 V N 4.162 124.379 119.914 0.505 0.000 2.447 102 V HA 0.286 4.405 4.120 -0.000 0.000 0.292 102 V C -0.310 175.809 176.094 0.042 0.000 1.021 102 V CA -1.086 61.387 62.300 0.288 0.000 0.850 102 V CB 1.384 33.315 31.823 0.181 0.000 1.005 102 V HN 0.788 nan 8.190 nan 0.000 0.426 103 N N 3.729 122.268 118.700 -0.268 0.000 2.366 103 N HA 0.285 5.025 4.740 -0.000 0.000 0.277 103 N C 1.504 176.897 175.510 -0.194 0.000 1.275 103 N CA 0.132 52.941 53.050 -0.402 0.000 0.964 103 N CB 0.446 38.456 38.487 -0.794 0.000 1.167 103 N HN 0.469 nan 8.380 nan 0.000 0.568 104 G N -0.968 107.727 108.800 -0.174 0.000 2.450 104 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 104 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 104 G C 0.916 175.768 174.900 -0.081 0.000 1.130 104 G CA 0.583 45.622 45.100 -0.101 0.000 0.760 104 G HN 0.751 nan 8.290 nan 0.000 0.557 105 E N -0.441 119.699 120.200 -0.100 0.000 2.427 105 E HA 0.219 4.569 4.350 -0.000 0.000 0.196 105 E C 1.877 178.455 176.600 -0.038 0.000 1.028 105 E CA 0.262 56.625 56.400 -0.061 0.000 0.864 105 E CB 0.023 29.688 29.700 -0.058 0.000 0.813 105 E HN 0.453 nan 8.360 nan 0.000 0.514 106 G N 1.944 110.719 108.800 -0.042 0.000 2.176 106 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.232 106 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.232 106 G C 0.188 175.108 174.900 0.033 0.000 0.986 106 G CA 0.305 45.403 45.100 -0.003 0.000 0.643 106 G HN 0.261 nan 8.290 nan 0.000 0.522 107 E N 1.390 121.611 120.200 0.035 0.000 2.376 107 E HA 0.616 4.966 4.350 -0.000 0.000 0.254 107 E C 0.645 177.400 176.600 0.258 0.000 1.213 107 E CA -0.067 56.408 56.400 0.126 0.000 0.945 107 E CB 0.357 30.145 29.700 0.147 0.000 1.057 107 E HN 0.610 nan 8.360 nan 0.000 0.479 108 N N -0.545 118.365 118.700 0.350 0.000 2.591 108 N HA 0.390 5.130 4.740 -0.000 0.000 0.263 108 N C -1.694 173.945 175.510 0.215 0.000 1.308 108 N CA -0.677 52.612 53.050 0.398 0.000 0.837 108 N CB 1.316 39.932 38.487 0.215 0.000 1.548 108 N HN 0.233 nan 8.380 nan 0.000 0.493 109 V N 1.130 121.068 119.914 0.039 0.000 2.735 109 V HA 0.587 4.707 4.120 -0.000 0.000 0.310 109 V C -0.478 175.541 176.094 -0.126 0.000 1.061 109 V CA -0.652 61.536 62.300 -0.187 0.000 0.913 109 V CB 1.789 33.285 31.823 -0.545 0.000 1.005 109 V HN 0.628 nan 8.190 nan 0.000 0.428 110 I N 3.073 123.575 120.570 -0.114 0.000 2.533 110 I HA 0.663 4.833 4.170 -0.000 0.000 0.290 110 I C 0.334 176.389 176.117 -0.104 0.000 1.056 110 I CA -0.515 60.727 61.300 -0.097 0.000 1.057 110 I CB 2.229 40.208 38.000 -0.035 0.000 1.240 110 I HN 0.718 nan 8.210 nan 0.000 0.423 111 G N 6.853 115.580 108.800 -0.121 0.000 2.417 111 G HA2 0.768 4.728 3.960 -0.000 0.000 0.320 111 G HA3 0.768 4.728 3.960 -0.000 0.000 0.320 111 G C -0.890 173.989 174.900 -0.036 0.000 1.204 111 G CA -0.389 44.657 45.100 -0.090 0.000 0.923 111 G HN 0.458 nan 8.290 nan 0.000 0.466 112 I N 1.265 121.831 120.570 -0.008 0.000 2.474 112 I HA 0.234 4.404 4.170 -0.000 0.000 0.294 112 I C -0.716 175.439 176.117 0.064 0.000 1.005 112 I CA -1.053 60.263 61.300 0.026 0.000 1.113 112 I CB 2.364 40.368 38.000 0.008 0.000 1.289 112 I HN 0.611 nan 8.210 nan 0.000 0.436 113 H N 5.814 124.883 119.070 -0.002 0.000 2.661 113 H HA 0.480 5.036 4.556 -0.000 0.000 0.290 113 H C 0.540 175.873 175.328 0.008 0.000 1.082 113 H CA -0.472 55.575 56.048 -0.001 0.000 1.234 113 H CB 1.446 31.208 29.762 -0.000 0.000 1.387 113 H HN 0.721 nan 8.280 nan 0.000 0.476 114 A N 4.446 127.078 122.820 -0.312 0.000 1.892 114 A HA 0.037 4.357 4.320 -0.000 0.000 0.218 114 A C 2.040 179.384 177.584 -0.399 0.000 1.188 114 A CA 1.575 53.446 52.037 -0.276 0.000 0.631 114 A CB -1.323 17.578 19.000 -0.164 0.000 0.822 114 A HN 1.291 nan 8.150 nan 0.000 0.447 115 G N -1.675 106.707 108.800 -0.697 0.000 2.596 115 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.295 115 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.295 115 G C 1.388 176.185 174.900 -0.171 0.000 1.240 115 G CA 1.911 46.754 45.100 -0.429 0.000 0.985 115 G HN 1.656 nan 8.290 nan 0.000 0.555 116 A N -0.321 122.441 122.820 -0.096 0.000 2.076 116 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 116 A C 2.188 179.725 177.584 -0.078 0.000 1.160 116 A CA 2.317 54.315 52.037 -0.066 0.000 0.653 116 A CB -0.548 18.424 19.000 -0.047 0.000 0.801 116 A HN 0.691 nan 8.150 nan 0.000 0.455 117 N N 0.556 119.203 118.700 -0.089 0.000 2.205 117 N HA -0.150 4.590 4.740 -0.000 0.000 0.186 117 N C 1.715 177.182 175.510 -0.071 0.000 1.015 117 N CA 1.394 54.397 53.050 -0.079 0.000 0.862 117 N CB -0.409 38.038 38.487 -0.068 0.000 0.986 117 N HN 0.528 nan 8.380 nan 0.000 0.429 118 A N 0.529 123.302 122.820 -0.077 0.000 2.168 118 A HA 0.191 4.511 4.320 -0.000 0.000 0.215 118 A C 2.103 179.658 177.584 -0.050 0.000 1.152 118 A CA 1.186 53.187 52.037 -0.060 0.000 0.716 118 A CB -0.207 18.755 19.000 -0.063 0.000 0.794 118 A HN 0.291 nan 8.150 nan 0.000 0.465 119 A N -0.902 121.886 122.820 -0.054 0.000 2.251 119 A HA 0.350 4.670 4.320 -0.000 0.000 0.209 119 A C 0.982 178.535 177.584 -0.051 0.000 1.187 119 A CA -0.151 51.859 52.037 -0.046 0.000 0.823 119 A CB -0.332 18.641 19.000 -0.044 0.000 0.846 119 A HN 0.480 nan 8.150 nan 0.000 0.486 120 L N 2.664 123.852 121.223 -0.059 0.000 2.536 120 L HA 0.157 4.497 4.340 -0.000 0.000 0.282 120 L C 0.532 177.374 176.870 -0.047 0.000 1.174 120 L CA -0.418 54.383 54.840 -0.064 0.000 0.989 120 L CB -0.016 41.996 42.059 -0.078 0.000 1.311 120 L HN 0.468 nan 8.230 nan 0.000 0.455 121 S N 3.185 118.861 115.700 -0.041 0.000 2.730 121 S HA 0.507 4.977 4.470 -0.000 0.000 0.284 121 S C -1.891 172.693 174.600 -0.026 0.000 1.153 121 S CA -1.306 56.876 58.200 -0.030 0.000 0.995 121 S CB 1.331 64.515 63.200 -0.026 0.000 1.058 121 S HN 0.336 nan 8.310 nan 0.000 0.552 122 P HA -0.015 nan 4.420 nan 0.000 0.218 122 P C 1.471 178.762 177.300 -0.016 0.000 1.148 122 P CA 1.798 64.889 63.100 -0.015 0.000 0.822 122 P CB -0.193 31.500 31.700 -0.012 0.000 0.784 123 A N -0.606 122.204 122.820 -0.017 0.000 1.902 123 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 123 A C 2.147 179.718 177.584 -0.021 0.000 1.181 123 A CA 1.350 53.376 52.037 -0.017 0.000 0.623 123 A CB -1.595 17.395 19.000 -0.017 0.000 0.818 123 A HN 0.118 nan 8.150 nan 0.000 0.443 124 L N -0.503 120.704 121.223 -0.028 0.000 2.141 124 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 124 L C 2.446 179.297 176.870 -0.033 0.000 1.094 124 L CA 0.726 55.545 54.840 -0.035 0.000 0.763 124 L CB -0.461 41.569 42.059 -0.048 0.000 0.908 124 L HN 0.249 nan 8.230 nan 0.000 0.437 125 V N -0.605 119.292 119.914 -0.028 0.000 2.307 125 V HA -0.201 3.919 4.120 -0.000 0.000 0.245 125 V C 2.486 178.571 176.094 -0.015 0.000 1.045 125 V CA 1.431 63.718 62.300 -0.021 0.000 1.024 125 V CB -0.392 31.422 31.823 -0.016 0.000 0.651 125 V HN 0.386 nan 8.190 nan 0.000 0.449 126 E N 0.504 120.697 120.200 -0.013 0.000 2.160 126 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 126 E C 2.296 178.890 176.600 -0.010 0.000 0.991 126 E CA 1.475 57.870 56.400 -0.009 0.000 0.810 126 E CB -0.460 29.235 29.700 -0.008 0.000 0.742 126 E HN 0.577 nan 8.360 nan 0.000 0.466 127 A N 0.801 123.612 122.820 -0.015 0.000 2.125 127 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 127 A C 1.731 179.307 177.584 -0.014 0.000 1.156 127 A CA 0.996 53.024 52.037 -0.015 0.000 0.671 127 A CB -0.003 18.985 19.000 -0.020 0.000 0.794 127 A HN 0.046 nan 8.150 nan 0.000 0.459 128 Q N -1.025 118.766 119.800 -0.014 0.000 2.198 128 Q HA 0.126 4.466 4.340 -0.000 0.000 0.209 128 Q C 1.515 177.512 176.000 -0.005 0.000 0.848 128 Q CA 0.032 55.828 55.803 -0.011 0.000 0.974 128 Q CB 0.077 28.806 28.738 -0.015 0.000 1.115 128 Q HN 0.813 nan 8.270 nan 0.000 0.494 129 R N 1.591 122.088 120.500 -0.005 0.000 2.112 129 R HA -0.240 4.100 4.340 -0.000 0.000 0.242 129 R C 1.778 178.077 176.300 -0.001 0.000 1.137 129 R CA 2.147 58.246 56.100 -0.001 0.000 0.944 129 R CB 0.090 30.389 30.300 -0.002 0.000 0.857 129 R HN 0.258 nan 8.270 nan 0.000 0.435 130 E N -0.130 120.069 120.200 -0.002 0.000 2.106 130 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 130 E C 2.213 178.812 176.600 -0.001 0.000 0.984 130 E CA 1.060 57.459 56.400 -0.002 0.000 0.806 130 E CB -0.047 29.651 29.700 -0.003 0.000 0.750 130 E HN 0.309 nan 8.360 nan 0.000 0.458 131 R N 0.429 120.929 120.500 -0.000 0.000 2.081 131 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 131 R C 2.280 178.583 176.300 0.005 0.000 1.131 131 R CA 1.582 57.683 56.100 0.002 0.000 0.960 131 R CB -0.229 30.072 30.300 0.003 0.000 0.856 131 R HN 0.254 nan 8.270 nan 0.000 0.436 132 I N 0.552 121.125 120.570 0.005 0.000 2.252 132 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 132 I C 2.562 178.682 176.117 0.006 0.000 1.102 132 I CA 1.145 62.450 61.300 0.009 0.000 1.385 132 I CB -0.389 37.618 38.000 0.011 0.000 1.064 132 I HN 0.278 nan 8.210 nan 0.000 0.414 133 A N 1.028 123.850 122.820 0.003 0.000 1.972 133 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 133 A C 1.905 179.486 177.584 -0.004 0.000 1.169 133 A CA 1.707 53.743 52.037 -0.001 0.000 0.635 133 A CB -0.530 18.468 19.000 -0.004 0.000 0.810 133 A HN 0.447 nan 8.150 nan 0.000 0.446 134 N N 0.081 118.780 118.700 -0.003 0.000 2.412 134 N HA 0.178 4.917 4.740 -0.000 0.000 0.184 134 N C 0.626 176.134 175.510 -0.003 0.000 1.101 134 N CA 0.757 53.804 53.050 -0.004 0.000 0.881 134 N CB -0.236 38.249 38.487 -0.003 0.000 0.969 134 N HN 0.467 nan 8.380 nan 0.000 0.459 135 A N 0.199 123.018 122.820 -0.001 0.000 2.351 135 A HA 0.339 4.659 4.320 -0.000 0.000 0.257 135 A C 1.212 178.794 177.584 -0.003 0.000 1.087 135 A CA -0.245 51.792 52.037 -0.000 0.000 0.798 135 A CB 0.482 19.485 19.000 0.005 0.000 1.033 135 A HN 0.133 nan 8.150 nan 0.000 0.488 136 S N -0.006 115.690 115.700 -0.007 0.000 2.446 136 S HA 0.365 4.834 4.470 -0.000 0.000 0.225 136 S C 0.747 175.342 174.600 -0.007 0.000 1.016 136 S CA 0.929 59.123 58.200 -0.010 0.000 0.943 136 S CB -0.106 63.084 63.200 -0.016 0.000 0.786 136 S HN 1.306 nan 8.310 nan 0.000 0.508 137 A N 0.521 123.338 122.820 -0.005 0.000 2.594 137 A HA 0.740 5.060 4.320 -0.000 0.000 0.295 137 A C -1.950 175.638 177.584 0.006 0.000 1.071 137 A CA -0.634 51.403 52.037 -0.001 0.000 0.685 137 A CB 1.235 20.229 19.000 -0.011 0.000 1.285 137 A HN 0.193 nan 8.150 nan 0.000 0.405 138 L N 1.429 122.659 121.223 0.013 0.000 2.376 138 L HA 0.803 5.143 4.340 -0.000 0.000 0.275 138 L C -1.663 175.219 176.870 0.020 0.000 0.987 138 L CA -0.594 54.258 54.840 0.021 0.000 0.828 138 L CB 1.534 43.609 42.059 0.026 0.000 1.249 138 L HN 0.737 nan 8.230 nan 0.000 0.409 139 L N 6.102 127.338 121.223 0.023 0.000 2.305 139 L HA 0.763 5.103 4.340 -0.000 0.000 0.284 139 L C -1.053 175.840 176.870 0.038 0.000 1.013 139 L CA -0.017 54.835 54.840 0.020 0.000 0.819 139 L CB 1.297 43.356 42.059 -0.000 0.000 1.227 139 L HN 0.752 nan 8.230 nan 0.000 0.417 140 M N 3.483 123.104 119.600 0.036 0.000 2.658 140 M HA 0.576 5.056 4.480 -0.000 0.000 0.295 140 M C -0.931 175.392 176.300 0.038 0.000 1.248 140 M CA -0.733 54.593 55.300 0.044 0.000 0.843 140 M CB 2.458 35.080 32.600 0.036 0.000 1.749 140 M HN 0.530 nan 8.290 nan 0.000 0.464 141 Q N 0.246 120.070 119.800 0.041 0.000 3.274 141 Q HA 0.637 4.977 4.340 -0.000 0.000 0.303 141 Q C -0.547 175.469 176.000 0.025 0.000 1.005 141 Q CA -0.766 55.057 55.803 0.034 0.000 0.831 141 Q CB 1.092 29.853 28.738 0.038 0.000 1.538 141 Q HN 0.660 nan 8.270 nan 0.000 0.481 142 L N 0.980 122.215 121.223 0.020 0.000 3.062 142 L HA 0.357 4.697 4.340 -0.000 0.000 0.255 142 L C 0.044 176.919 176.870 0.008 0.000 1.274 142 L CA 0.217 55.065 54.840 0.012 0.000 1.047 142 L CB 0.254 42.318 42.059 0.008 0.000 1.402 142 L HN 0.593 nan 8.230 nan 0.000 0.550 143 E N -0.305 119.904 120.200 0.013 0.000 2.451 143 E HA 0.188 4.538 4.350 -0.000 0.000 0.194 143 E C -0.006 176.593 176.600 -0.002 0.000 1.027 143 E CA -0.128 56.276 56.400 0.007 0.000 0.914 143 E CB 0.820 30.530 29.700 0.016 0.000 1.054 143 E HN 0.217 nan 8.360 nan 0.000 0.461 144 S N 1.271 116.970 115.700 -0.002 0.000 2.600 144 S HA 0.431 4.901 4.470 -0.000 0.000 0.300 144 S C -2.570 172.021 174.600 -0.015 0.000 1.087 144 S CA -1.399 56.793 58.200 -0.013 0.000 0.965 144 S CB 1.655 64.849 63.200 -0.010 0.000 1.089 144 S HN -0.086 nan 8.310 nan 0.000 0.496 145 P HA 0.076 nan 4.420 nan 0.000 0.264 145 P C 0.720 178.012 177.300 -0.013 0.000 1.193 145 P CA -0.234 62.855 63.100 -0.018 0.000 0.763 145 P CB 0.357 32.043 31.700 -0.022 0.000 0.810 146 L N 4.571 125.787 121.223 -0.011 0.000 2.079 146 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 146 L C 1.676 178.541 176.870 -0.008 0.000 1.081 146 L CA 2.073 56.908 54.840 -0.008 0.000 0.752 146 L CB -0.889 41.165 42.059 -0.008 0.000 0.896 146 L HN 0.312 nan 8.230 nan 0.000 0.433 147 E N -0.828 119.366 120.200 -0.010 0.000 2.118 147 E HA -0.170 4.180 4.350 -0.000 0.000 0.195 147 E C 2.189 178.783 176.600 -0.009 0.000 0.992 147 E CA 1.523 57.917 56.400 -0.010 0.000 0.804 147 E CB -0.501 29.193 29.700 -0.010 0.000 0.741 147 E HN 0.466 nan 8.360 nan 0.000 0.458 148 S N -0.017 115.676 115.700 -0.012 0.000 2.371 148 S HA -0.077 4.393 4.470 -0.000 0.000 0.224 148 S C 2.123 176.719 174.600 -0.007 0.000 1.029 148 S CA 0.845 59.038 58.200 -0.012 0.000 0.978 148 S CB -0.188 63.001 63.200 -0.019 0.000 0.833 148 S HN 0.064 nan 8.310 nan 0.000 0.466 149 V N 1.902 121.813 119.914 -0.005 0.000 2.407 149 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 149 V C 2.323 178.418 176.094 0.001 0.000 1.055 149 V CA 1.953 64.254 62.300 0.001 0.000 1.049 149 V CB -0.594 31.230 31.823 0.003 0.000 0.662 149 V HN 0.435 nan 8.190 nan 0.000 0.455 150 M N 0.951 120.549 119.600 -0.003 0.000 2.086 150 M HA -0.081 4.399 4.480 -0.000 0.000 0.261 150 M C 2.093 178.393 176.300 -0.001 0.000 1.067 150 M CA 2.317 57.614 55.300 -0.005 0.000 1.116 150 M CB -0.729 31.866 32.600 -0.008 0.000 1.348 150 M HN 0.230 nan 8.290 nan 0.000 0.407 151 A N -0.110 122.710 122.820 -0.000 0.000 1.883 151 A HA -0.013 4.307 4.320 -0.000 0.000 0.217 151 A C 2.394 179.984 177.584 0.010 0.000 1.186 151 A CA 2.288 54.328 52.037 0.003 0.000 0.624 151 A CB -1.554 17.445 19.000 -0.001 0.000 0.822 151 A HN 0.682 nan 8.150 nan 0.000 0.444 152 A N -0.273 122.552 122.820 0.008 0.000 1.902 152 A HA 0.166 4.486 4.320 -0.000 0.000 0.217 152 A C 2.503 180.102 177.584 0.024 0.000 1.181 152 A CA 2.096 54.141 52.037 0.014 0.000 0.623 152 A CB -1.000 18.007 19.000 0.011 0.000 0.818 152 A HN 1.083 nan 8.150 nan 0.000 0.443 153 A N -0.136 122.697 122.820 0.022 0.000 1.902 153 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 153 A C 2.114 179.731 177.584 0.055 0.000 1.181 153 A CA 1.838 53.893 52.037 0.030 0.000 0.623 153 A CB -0.422 18.582 19.000 0.007 0.000 0.818 153 A HN 0.550 nan 8.150 nan 0.000 0.443 154 K N -0.468 119.957 120.400 0.043 0.000 2.057 154 K HA -0.028 4.292 4.320 -0.000 0.000 0.207 154 K C 1.807 178.461 176.600 0.091 0.000 1.049 154 K CA 1.463 57.793 56.287 0.072 0.000 0.931 154 K CB -0.347 32.177 32.500 0.040 0.000 0.714 154 K HN 0.535 nan 8.250 nan 0.000 0.440 155 I N 1.000 121.602 120.570 0.054 0.000 2.179 155 I HA -0.281 3.889 4.170 -0.000 0.000 0.242 155 I C 2.542 178.685 176.117 0.043 0.000 1.088 155 I CA 1.123 62.447 61.300 0.039 0.000 1.357 155 I CB -0.433 37.580 38.000 0.022 0.000 1.051 155 I HN 0.153 nan 8.210 nan 0.000 0.409 156 A N 0.191 123.043 122.820 0.053 0.000 1.877 156 A HA -0.316 4.004 4.320 -0.000 0.000 0.216 156 A C 2.193 179.818 177.584 0.067 0.000 1.186 156 A CA 2.234 54.301 52.037 0.050 0.000 0.620 156 A CB -1.021 18.010 19.000 0.052 0.000 0.822 156 A HN 0.532 nan 8.150 nan 0.000 0.443 157 H N -0.426 118.646 119.070 0.003 0.000 2.290 157 H HA -0.122 4.434 4.556 -0.000 0.000 0.298 157 H C 2.050 177.379 175.328 0.002 0.000 1.087 157 H CA 2.144 58.194 56.048 0.003 0.000 1.291 157 H CB -0.099 29.666 29.762 0.004 0.000 1.369 157 H HN 0.343 nan 8.280 nan 0.000 0.492 158 Q N 0.049 119.821 119.800 -0.047 0.000 2.368 158 Q HA -0.072 4.268 4.340 -0.000 0.000 0.210 158 Q C 0.650 176.591 176.000 -0.098 0.000 0.982 158 Q CA 0.912 56.654 55.803 -0.102 0.000 0.884 158 Q CB 0.013 28.748 28.738 -0.006 0.000 0.933 158 Q HN 0.632 nan 8.270 nan 0.000 0.460 159 N N 0.148 118.807 118.700 -0.067 0.000 2.234 159 N HA 0.066 4.806 4.740 -0.000 0.000 0.227 159 N C -0.537 174.942 175.510 -0.053 0.000 1.151 159 N CA -0.073 52.947 53.050 -0.049 0.000 0.865 159 N CB 0.710 39.183 38.487 -0.022 0.000 1.066 159 N HN 0.114 nan 8.380 nan 0.000 0.515 160 K N 0.048 120.399 120.400 -0.083 0.000 3.069 160 K HA -0.124 4.196 4.320 -0.000 0.000 0.267 160 K C -0.663 175.922 176.600 -0.025 0.000 1.082 160 K CA 0.621 56.871 56.287 -0.062 0.000 0.782 160 K CB -1.792 30.674 32.500 -0.056 0.000 1.230 160 K HN 0.107 nan 8.250 nan 0.000 0.488 161 T N 1.359 115.907 114.554 -0.009 0.000 2.743 161 T HA 0.364 4.714 4.350 -0.000 0.000 0.293 161 T C 0.765 175.476 174.700 0.019 0.000 0.945 161 T CA -0.577 61.525 62.100 0.004 0.000 1.030 161 T CB 0.635 69.509 68.868 0.010 0.000 0.912 161 T HN 0.120 nan 8.240 nan 0.000 0.483 162 I N 3.351 123.929 120.570 0.014 0.000 2.752 162 I HA 0.017 4.187 4.170 -0.000 0.000 0.289 162 I C 0.148 176.281 176.117 0.027 0.000 1.197 162 I CA 0.005 61.318 61.300 0.021 0.000 1.432 162 I CB 0.339 38.343 38.000 0.008 0.000 1.359 162 I HN 0.241 nan 8.210 nan 0.000 0.571 163 V N 7.072 127.009 119.914 0.038 0.000 2.311 163 V HA 0.467 4.587 4.120 -0.000 0.000 0.275 163 V C 0.441 176.551 176.094 0.027 0.000 1.022 163 V CA -0.495 61.826 62.300 0.035 0.000 0.830 163 V CB 1.081 32.931 31.823 0.044 0.000 1.012 163 V HN 0.832 nan 8.190 nan 0.000 0.452 164 A N 5.984 128.816 122.820 0.020 0.000 2.271 164 A HA 0.824 5.144 4.320 -0.000 0.000 0.317 164 A C -0.959 176.638 177.584 0.021 0.000 1.245 164 A CA -0.436 51.611 52.037 0.017 0.000 0.857 164 A CB 0.871 19.874 19.000 0.005 0.000 1.175 164 A HN 0.780 nan 8.150 nan 0.000 0.512 165 L N 3.150 124.387 121.223 0.024 0.000 2.343 165 L HA 0.385 4.725 4.340 -0.000 0.000 0.278 165 L C -0.226 176.662 176.870 0.031 0.000 0.996 165 L CA -0.263 54.592 54.840 0.025 0.000 0.831 165 L CB 1.364 43.434 42.059 0.018 0.000 1.232 165 L HN 0.750 nan 8.230 nan 0.000 0.413 166 N N 6.908 125.628 118.700 0.035 0.000 2.500 166 N HA 0.301 5.041 4.740 -0.000 0.000 0.236 166 N C -2.220 173.310 175.510 0.032 0.000 1.022 166 N CA -1.538 51.538 53.050 0.043 0.000 0.935 166 N CB 1.245 39.761 38.487 0.049 0.000 1.147 166 N HN 0.449 nan 8.380 nan 0.000 0.512 167 P HA 0.088 nan 4.420 nan 0.000 0.237 167 P C -1.172 176.138 177.300 0.016 0.000 1.701 167 P CA 0.066 63.176 63.100 0.017 0.000 0.955 167 P CB -0.258 31.450 31.700 0.013 0.000 1.937 168 A N 1.889 124.720 122.820 0.019 0.000 2.414 168 A HA 0.745 5.065 4.320 -0.000 0.000 0.306 168 A C -2.894 174.699 177.584 0.015 0.000 1.054 168 A CA -2.309 49.737 52.037 0.016 0.000 0.724 168 A CB 1.176 20.189 19.000 0.021 0.000 1.267 168 A HN 0.014 nan 8.150 nan 0.000 0.418 169 P HA 0.313 nan 4.420 nan 0.000 0.272 169 P C -0.009 177.293 177.300 0.003 0.000 1.230 169 P CA 0.076 63.179 63.100 0.005 0.000 0.788 169 P CB 0.597 32.297 31.700 0.000 0.000 0.949 170 A N 3.158 125.979 122.820 0.002 0.000 2.567 170 A HA 0.335 4.655 4.320 -0.000 0.000 0.240 170 A C 0.515 178.098 177.584 -0.002 0.000 1.053 170 A CA 0.737 52.774 52.037 0.000 0.000 0.755 170 A CB -0.673 18.326 19.000 -0.001 0.000 0.978 170 A HN 0.723 nan 8.150 nan 0.000 0.507 171 R N 1.172 121.670 120.500 -0.002 0.000 2.828 171 R HA 0.396 4.736 4.340 -0.000 0.000 0.280 171 R C -1.387 174.910 176.300 -0.004 0.000 1.020 171 R CA -0.867 55.230 56.100 -0.004 0.000 0.855 171 R CB 0.653 30.951 30.300 -0.004 0.000 1.278 171 R HN 0.566 nan 8.270 nan 0.000 0.495 172 E N 1.170 121.367 120.200 -0.005 0.000 2.373 172 E HA 0.370 4.720 4.350 -0.000 0.000 0.263 172 E C -0.585 176.011 176.600 -0.006 0.000 1.073 172 E CA -0.501 55.896 56.400 -0.006 0.000 0.894 172 E CB 1.080 30.776 29.700 -0.006 0.000 1.008 172 E HN 0.266 nan 8.360 nan 0.000 0.420 173 L N 3.187 124.406 121.223 -0.007 0.000 2.381 173 L HA 0.453 4.793 4.340 -0.000 0.000 0.268 173 L C -2.136 174.729 176.870 -0.009 0.000 0.997 173 L CA -2.270 52.565 54.840 -0.007 0.000 0.818 173 L CB 1.823 43.878 42.059 -0.007 0.000 1.310 173 L HN 0.418 nan 8.230 nan 0.000 0.416 174 P HA 0.056 nan 4.420 nan 0.000 0.269 174 P C -0.484 176.808 177.300 -0.014 0.000 1.209 174 P CA -0.259 62.834 63.100 -0.011 0.000 0.776 174 P CB 1.183 32.876 31.700 -0.012 0.000 0.876 175 D N 1.120 121.512 120.400 -0.013 0.000 2.178 175 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 175 D C 1.614 177.900 176.300 -0.024 0.000 0.980 175 D CA 1.225 55.216 54.000 -0.015 0.000 0.842 175 D CB -0.095 40.698 40.800 -0.011 0.000 0.948 175 D HN 0.651 nan 8.370 nan 0.000 0.472 176 E N 0.193 120.378 120.200 -0.024 0.000 2.118 176 E HA -0.203 4.147 4.350 -0.000 0.000 0.195 176 E C 2.039 178.612 176.600 -0.045 0.000 0.992 176 E CA 0.670 57.049 56.400 -0.034 0.000 0.804 176 E CB -0.019 29.666 29.700 -0.026 0.000 0.741 176 E HN 0.124 nan 8.360 nan 0.000 0.458 177 L N 0.740 121.942 121.223 -0.034 0.000 2.049 177 L HA -0.055 4.285 4.340 -0.000 0.000 0.203 177 L C 2.206 179.053 176.870 -0.037 0.000 1.074 177 L CA 1.434 56.253 54.840 -0.034 0.000 0.749 177 L CB -0.616 41.431 42.059 -0.020 0.000 0.907 177 L HN 0.224 nan 8.230 nan 0.000 0.439 178 L N 0.022 121.229 121.223 -0.027 0.000 2.081 178 L HA -0.256 4.084 4.340 -0.000 0.000 0.212 178 L C 2.638 179.489 176.870 -0.030 0.000 1.080 178 L CA 1.314 56.141 54.840 -0.022 0.000 0.754 178 L CB -1.069 40.980 42.059 -0.016 0.000 0.893 178 L HN 0.436 nan 8.230 nan 0.000 0.433 179 A N -0.122 122.670 122.820 -0.047 0.000 2.019 179 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 179 A C 2.112 179.627 177.584 -0.115 0.000 1.164 179 A CA 1.277 53.275 52.037 -0.065 0.000 0.644 179 A CB -0.516 18.439 19.000 -0.075 0.000 0.805 179 A HN 0.451 nan 8.150 nan 0.000 0.449 180 L N -0.254 120.887 121.223 -0.137 0.000 2.591 180 L HA 0.097 4.437 4.340 -0.000 0.000 0.228 180 L C -0.119 176.722 176.870 -0.048 0.000 1.133 180 L CA -0.312 54.417 54.840 -0.184 0.000 0.880 180 L CB 0.038 41.992 42.059 -0.175 0.000 1.033 180 L HN 0.057 nan 8.230 nan 0.000 0.450 181 V N 0.257 120.159 119.914 -0.020 0.000 2.546 181 V HA 0.080 4.200 4.120 -0.000 0.000 0.284 181 V C 0.567 176.681 176.094 0.032 0.000 1.050 181 V CA -0.195 62.112 62.300 0.012 0.000 0.981 181 V CB 1.721 33.549 31.823 0.008 0.000 0.990 181 V HN 0.150 nan 8.190 nan 0.000 0.474 182 D N 2.770 123.195 120.400 0.042 0.000 2.394 182 D HA 0.260 4.900 4.640 -0.000 0.000 0.226 182 D C 0.253 176.581 176.300 0.046 0.000 0.990 182 D CA 1.032 55.062 54.000 0.049 0.000 0.902 182 D CB 1.003 41.831 40.800 0.047 0.000 1.038 182 D HN 0.404 nan 8.370 nan 0.000 0.499 183 I N 1.462 122.054 120.570 0.036 0.000 2.500 183 I HA 0.337 4.507 4.170 -0.000 0.000 0.286 183 I C -0.949 175.188 176.117 0.034 0.000 1.063 183 I CA -0.570 60.751 61.300 0.036 0.000 1.062 183 I CB 3.042 41.057 38.000 0.025 0.000 1.223 183 I HN -0.215 nan 8.210 nan 0.000 0.435 184 I N 5.498 126.089 120.570 0.035 0.000 2.474 184 I HA 0.429 4.599 4.170 -0.000 0.000 0.294 184 I C 0.035 176.183 176.117 0.052 0.000 1.005 184 I CA -0.149 61.170 61.300 0.032 0.000 1.113 184 I CB 1.981 39.988 38.000 0.012 0.000 1.289 184 I HN 0.683 nan 8.210 nan 0.000 0.436 185 T N 4.507 119.101 114.554 0.066 0.000 3.444 185 T HA 0.473 4.823 4.350 -0.000 0.000 0.265 185 T C -2.587 172.154 174.700 0.069 0.000 1.537 185 T CA -1.618 60.541 62.100 0.099 0.000 1.530 185 T CB 0.096 69.064 68.868 0.166 0.000 0.958 185 T HN 0.321 nan 8.240 nan 0.000 0.684 186 P HA 0.257 nan 4.420 nan 0.000 0.276 186 P C -0.405 176.904 177.300 0.015 0.000 1.244 186 P CA -0.383 62.733 63.100 0.025 0.000 0.801 186 P CB 1.059 32.768 31.700 0.015 0.000 1.006 187 N N 0.524 119.227 118.700 0.005 0.000 2.495 187 N HA 0.072 4.812 4.740 -0.000 0.000 0.294 187 N C 0.992 176.500 175.510 -0.002 0.000 1.276 187 N CA -0.330 52.715 53.050 -0.008 0.000 0.973 187 N CB -0.346 38.134 38.487 -0.011 0.000 1.143 187 N HN 0.346 nan 8.380 nan 0.000 0.589 188 E N -0.926 119.270 120.200 -0.006 0.000 2.051 188 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 188 E C 1.382 177.978 176.600 -0.007 0.000 0.991 188 E CA 1.982 58.378 56.400 -0.007 0.000 0.799 188 E CB -0.380 29.314 29.700 -0.010 0.000 0.748 188 E HN 0.641 nan 8.360 nan 0.000 0.449 189 T N 1.015 115.567 114.554 -0.003 0.000 2.788 189 T HA -0.150 4.200 4.350 -0.000 0.000 0.268 189 T C 1.578 176.277 174.700 -0.003 0.000 1.044 189 T CA 1.347 63.446 62.100 -0.002 0.000 1.139 189 T CB -0.176 68.693 68.868 0.002 0.000 0.867 189 T HN 0.216 nan 8.240 nan 0.000 0.454 190 E N 0.955 121.155 120.200 -0.000 0.000 2.107 190 E HA 0.046 4.396 4.350 -0.000 0.000 0.191 190 E C 2.532 179.130 176.600 -0.003 0.000 0.982 190 E CA 0.797 57.197 56.400 0.000 0.000 0.809 190 E CB -0.181 29.523 29.700 0.005 0.000 0.756 190 E HN 0.464 nan 8.360 nan 0.000 0.459 191 A N 1.587 124.405 122.820 -0.004 0.000 1.858 191 A HA -0.272 4.048 4.320 -0.000 0.000 0.216 191 A C 2.121 179.697 177.584 -0.014 0.000 1.190 191 A CA 1.710 53.742 52.037 -0.008 0.000 0.617 191 A CB -0.524 18.471 19.000 -0.008 0.000 0.827 191 A HN 0.274 nan 8.150 nan 0.000 0.443 192 E N -0.354 119.837 120.200 -0.014 0.000 2.085 192 E HA -0.292 4.058 4.350 -0.000 0.000 0.194 192 E C 1.981 178.574 176.600 -0.012 0.000 0.994 192 E CA 1.731 58.121 56.400 -0.016 0.000 0.801 192 E CB -0.098 29.593 29.700 -0.015 0.000 0.743 192 E HN 0.416 nan 8.360 nan 0.000 0.453 193 K N 0.397 120.791 120.400 -0.009 0.000 2.209 193 K HA -0.073 4.247 4.320 -0.000 0.000 0.204 193 K C 1.912 178.507 176.600 -0.008 0.000 1.048 193 K CA 1.047 57.329 56.287 -0.008 0.000 0.940 193 K CB -0.077 32.420 32.500 -0.005 0.000 0.729 193 K HN 0.220 nan 8.250 nan 0.000 0.451 194 L N -0.621 120.597 121.223 -0.009 0.000 2.249 194 L HA 0.026 4.366 4.340 -0.000 0.000 0.207 194 L C 1.910 178.773 176.870 -0.012 0.000 1.090 194 L CA 1.345 56.179 54.840 -0.010 0.000 0.802 194 L CB -0.189 41.863 42.059 -0.011 0.000 0.947 194 L HN 0.335 nan 8.230 nan 0.000 0.453 195 T N -5.185 109.361 114.554 -0.014 0.000 2.990 195 T HA 0.259 4.609 4.350 -0.000 0.000 0.250 195 T C 1.459 176.150 174.700 -0.014 0.000 1.041 195 T CA 0.530 62.621 62.100 -0.015 0.000 1.010 195 T CB 0.914 69.769 68.868 -0.020 0.000 1.003 195 T HN 0.336 nan 8.240 nan 0.000 0.499 196 G N 1.615 110.407 108.800 -0.014 0.000 2.179 196 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.260 196 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.260 196 G C -0.026 174.864 174.900 -0.016 0.000 0.977 196 G CA 0.183 45.275 45.100 -0.013 0.000 0.641 196 G HN 0.659 nan 8.290 nan 0.000 0.533 197 I N 1.780 122.337 120.570 -0.021 0.000 2.339 197 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 197 I C 1.014 177.112 176.117 -0.032 0.000 0.994 197 I CA -1.113 60.170 61.300 -0.028 0.000 1.191 197 I CB 1.202 39.181 38.000 -0.034 0.000 1.343 197 I HN 0.286 nan 8.210 nan 0.000 0.458 198 R N 5.727 126.209 120.500 -0.031 0.000 2.442 198 R HA 0.438 4.778 4.340 -0.000 0.000 0.291 198 R C -1.180 175.093 176.300 -0.045 0.000 1.069 198 R CA -0.500 55.581 56.100 -0.031 0.000 1.022 198 R CB 0.550 30.835 30.300 -0.026 0.000 0.976 198 R HN 0.299 nan 8.270 nan 0.000 0.443 199 V N 3.580 123.467 119.914 -0.045 0.000 2.370 199 V HA 0.159 4.279 4.120 -0.000 0.000 0.279 199 V C 0.433 176.493 176.094 -0.057 0.000 1.029 199 V CA -0.317 61.944 62.300 -0.065 0.000 0.870 199 V CB 1.146 32.933 31.823 -0.061 0.000 0.984 199 V HN 1.001 nan 8.190 nan 0.000 0.451 200 E N 3.222 123.379 120.200 -0.071 0.000 2.702 200 E HA 0.192 4.542 4.350 -0.000 0.000 0.225 200 E C -0.331 176.230 176.600 -0.065 0.000 0.942 200 E CA -0.068 56.299 56.400 -0.055 0.000 1.210 200 E CB 0.904 30.578 29.700 -0.043 0.000 1.143 200 E HN 0.964 nan 8.360 nan 0.000 0.544 201 N N -1.273 117.365 118.700 -0.104 0.000 3.348 201 N HA 0.033 4.773 4.740 -0.000 0.000 0.233 201 N C -0.982 174.391 175.510 -0.228 0.000 1.440 201 N CA -0.612 52.368 53.050 -0.116 0.000 0.887 201 N CB 0.340 38.773 38.487 -0.090 0.000 1.410 201 N HN -0.328 nan 8.380 nan 0.000 0.502 202 D N -0.540 119.716 120.400 -0.240 0.000 2.417 202 D HA -0.084 4.556 4.640 -0.000 0.000 0.240 202 D C 0.552 176.489 176.300 -0.605 0.000 1.062 202 D CA 0.872 54.557 54.000 -0.524 0.000 0.959 202 D CB 0.130 40.809 40.800 -0.202 0.000 0.877 202 D HN 0.629 nan 8.370 nan 0.000 0.528 203 E N -0.308 119.666 120.200 -0.377 0.000 2.256 203 E HA -0.074 4.276 4.350 -0.000 0.000 0.198 203 E C 0.845 177.278 176.600 -0.279 0.000 0.908 203 E CA 0.124 56.357 56.400 -0.278 0.000 0.915 203 E CB 0.472 30.080 29.700 -0.153 0.000 0.890 203 E HN 0.063 nan 8.360 nan 0.000 0.484 204 D N 1.379 121.626 120.400 -0.254 0.000 2.123 204 D HA -0.087 4.553 4.640 -0.000 0.000 0.200 204 D C 1.890 178.035 176.300 -0.258 0.000 0.976 204 D CA 1.147 55.028 54.000 -0.198 0.000 0.831 204 D CB -0.499 40.216 40.800 -0.142 0.000 0.974 204 D HN 0.240 nan 8.370 nan 0.000 0.469 205 A N 1.701 124.284 122.820 -0.394 0.000 1.892 205 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 205 A C 2.410 179.696 177.584 -0.497 0.000 1.188 205 A CA 2.812 54.569 52.037 -0.466 0.000 0.631 205 A CB -0.973 17.595 19.000 -0.720 0.000 0.822 205 A HN 0.279 nan 8.150 nan 0.000 0.447 206 A N -0.638 121.754 122.820 -0.713 0.000 1.933 206 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 206 A C 2.142 179.696 177.584 -0.050 0.000 1.175 206 A CA 2.064 53.955 52.037 -0.244 0.000 0.628 206 A CB -0.422 18.456 19.000 -0.202 0.000 0.814 206 A HN 0.600 nan 8.150 nan 0.000 0.444 207 K N -0.439 119.895 120.400 -0.110 0.000 2.103 207 K HA 0.012 4.332 4.320 -0.000 0.000 0.204 207 K C 2.123 178.705 176.600 -0.030 0.000 1.052 207 K CA 1.042 57.301 56.287 -0.047 0.000 0.945 207 K CB -0.287 32.175 32.500 -0.063 0.000 0.722 207 K HN 0.349 nan 8.250 nan 0.000 0.443 208 A N 1.028 123.813 122.820 -0.058 0.000 1.930 208 A HA -0.044 4.276 4.320 -0.000 0.000 0.217 208 A C 2.289 179.854 177.584 -0.032 0.000 1.175 208 A CA 1.648 53.660 52.037 -0.042 0.000 0.627 208 A CB -0.675 18.295 19.000 -0.050 0.000 0.815 208 A HN 0.454 nan 8.150 nan 0.000 0.443 209 A N -0.748 122.068 122.820 -0.007 0.000 1.930 209 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 209 A C 2.175 179.712 177.584 -0.079 0.000 1.175 209 A CA 1.747 53.757 52.037 -0.045 0.000 0.627 209 A CB -0.538 18.565 19.000 0.172 0.000 0.815 209 A HN 0.664 nan 8.150 nan 0.000 0.443 210 Q N -0.179 119.690 119.800 0.114 0.000 2.084 210 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 210 Q C 1.886 177.945 176.000 0.099 0.000 0.978 210 Q CA 1.844 57.766 55.803 0.198 0.000 0.844 210 Q CB -0.218 28.605 28.738 0.142 0.000 0.898 210 Q HN 0.402 nan 8.270 nan 0.000 0.426 211 V N 1.097 121.030 119.914 0.031 0.000 2.332 211 V HA -0.291 3.829 4.120 -0.000 0.000 0.248 211 V C 2.278 178.371 176.094 -0.002 0.000 1.055 211 V CA 1.609 63.917 62.300 0.013 0.000 1.038 211 V CB -0.488 31.332 31.823 -0.004 0.000 0.651 211 V HN 0.409 nan 8.190 nan 0.000 0.450 212 L N -1.234 119.955 121.223 -0.058 0.000 2.109 212 L HA -0.106 4.234 4.340 -0.000 0.000 0.207 212 L C 2.653 179.492 176.870 -0.052 0.000 1.086 212 L CA 1.143 55.932 54.840 -0.085 0.000 0.760 212 L CB -0.820 41.149 42.059 -0.150 0.000 0.910 212 L HN 0.400 nan 8.230 nan 0.000 0.437 213 H N 0.119 119.212 119.070 0.039 0.000 2.387 213 H HA -0.098 4.458 4.556 -0.000 0.000 0.299 213 H C 2.029 177.372 175.328 0.026 0.000 1.090 213 H CA 1.080 57.150 56.048 0.036 0.000 1.332 213 H CB 0.093 29.881 29.762 0.044 0.000 1.386 213 H HN 0.310 nan 8.280 nan 0.000 0.516 214 E N 0.732 121.020 120.200 0.145 0.000 2.347 214 E HA -0.064 4.286 4.350 -0.000 0.000 0.196 214 E C 1.675 178.306 176.600 0.051 0.000 1.008 214 E CA 0.275 56.725 56.400 0.083 0.000 0.852 214 E CB 0.183 29.921 29.700 0.064 0.000 0.783 214 E HN 0.300 nan 8.360 nan 0.000 0.505 215 K N -0.370 120.055 120.400 0.041 0.000 2.487 215 K HA 0.061 4.381 4.320 -0.000 0.000 0.192 215 K C 1.105 177.718 176.600 0.021 0.000 1.027 215 K CA 0.651 56.949 56.287 0.019 0.000 1.054 215 K CB 0.675 33.177 32.500 0.004 0.000 0.824 215 K HN 0.251 nan 8.250 nan 0.000 0.510 216 G N 1.339 110.166 108.800 0.044 0.000 2.168 216 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.197 216 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.197 216 G C 0.053 174.988 174.900 0.058 0.000 0.997 216 G CA -0.445 44.681 45.100 0.044 0.000 0.658 216 G HN 0.221 nan 8.290 nan 0.000 0.513 217 I N 1.210 121.824 120.570 0.073 0.000 2.297 217 I HA 0.310 4.480 4.170 -0.000 0.000 0.291 217 I C 1.605 177.839 176.117 0.194 0.000 1.033 217 I CA -0.678 60.672 61.300 0.082 0.000 1.253 217 I CB 1.296 39.311 38.000 0.024 0.000 1.396 217 I HN 0.167 nan 8.210 nan 0.000 0.476 218 R N 3.515 124.113 120.500 0.162 0.000 2.066 218 R HA -0.021 4.319 4.340 -0.000 0.000 0.232 218 R C 0.200 176.643 176.300 0.239 0.000 1.131 218 R CA 1.131 57.340 56.100 0.181 0.000 0.955 218 R CB 0.257 30.608 30.300 0.084 0.000 0.851 218 R HN 0.565 nan 8.270 nan 0.000 0.432 219 T N 1.271 115.924 114.554 0.164 0.000 2.772 219 T HA 0.401 4.751 4.350 -0.000 0.000 0.288 219 T C -1.129 173.636 174.700 0.108 0.000 0.994 219 T CA -0.546 61.642 62.100 0.147 0.000 0.951 219 T CB 1.983 70.896 68.868 0.074 0.000 0.933 219 T HN -0.141 nan 8.240 nan 0.000 0.447 220 V N 5.640 125.623 119.914 0.115 0.000 2.409 220 V HA 0.497 4.617 4.120 -0.000 0.000 0.291 220 V C -0.424 175.715 176.094 0.075 0.000 1.020 220 V CA -0.824 61.489 62.300 0.021 0.000 0.848 220 V CB 1.459 33.183 31.823 -0.164 0.000 0.990 220 V HN 0.746 nan 8.190 nan 0.000 0.430 221 L N 6.343 127.617 121.223 0.085 0.000 2.345 221 L HA 0.594 4.934 4.340 -0.000 0.000 0.274 221 L C -0.659 176.276 176.870 0.108 0.000 0.999 221 L CA -0.301 54.606 54.840 0.111 0.000 0.849 221 L CB 1.677 43.834 42.059 0.162 0.000 1.220 221 L HN 0.489 nan 8.230 nan 0.000 0.422 222 I N 2.841 123.492 120.570 0.135 0.000 2.297 222 I HA 0.176 4.346 4.170 -0.000 0.000 0.291 222 I C 0.777 176.926 176.117 0.054 0.000 1.033 222 I CA -0.373 60.987 61.300 0.101 0.000 1.253 222 I CB 1.667 39.750 38.000 0.139 0.000 1.396 222 I HN 0.577 nan 8.210 nan 0.000 0.476 223 T N 4.713 119.243 114.554 -0.040 0.000 2.884 223 T HA 0.387 4.737 4.350 -0.000 0.000 0.298 223 T C 0.360 175.027 174.700 -0.054 0.000 0.998 223 T CA -0.489 61.530 62.100 -0.135 0.000 1.124 223 T CB 0.996 69.701 68.868 -0.271 0.000 0.931 223 T HN 0.484 nan 8.240 nan 0.000 0.531 224 L N 2.784 123.985 121.223 -0.037 0.000 3.062 224 L HA 0.431 4.771 4.340 -0.000 0.000 0.255 224 L C 1.694 178.549 176.870 -0.026 0.000 1.274 224 L CA -0.414 54.420 54.840 -0.011 0.000 1.047 224 L CB -0.953 41.121 42.059 0.024 0.000 1.402 224 L HN 1.202 nan 8.230 nan 0.000 0.550 225 G N 1.648 110.422 108.800 -0.045 0.000 2.565 225 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.295 225 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.295 225 G C 0.994 175.871 174.900 -0.038 0.000 1.165 225 G CA 0.683 45.762 45.100 -0.035 0.000 0.977 225 G HN 0.468 nan 8.290 nan 0.000 0.546 226 S N 0.391 116.074 115.700 -0.028 0.000 2.481 226 S HA 0.075 4.545 4.470 -0.000 0.000 0.231 226 S C 1.867 176.431 174.600 -0.060 0.000 0.996 226 S CA 1.392 59.570 58.200 -0.036 0.000 0.942 226 S CB -0.021 63.167 63.200 -0.019 0.000 0.768 226 S HN 0.692 nan 8.310 nan 0.000 0.520 227 R N 1.440 121.913 120.500 -0.045 0.000 2.319 227 R HA 0.324 4.664 4.340 -0.000 0.000 0.204 227 R C 1.574 177.840 176.300 -0.056 0.000 0.954 227 R CA 0.331 56.407 56.100 -0.041 0.000 1.066 227 R CB -0.440 29.856 30.300 -0.007 0.000 0.991 227 R HN 0.585 nan 8.270 nan 0.000 0.486 228 G N 0.556 109.298 108.800 -0.096 0.000 2.554 228 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.253 228 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.253 228 G C -0.699 174.259 174.900 0.095 0.000 1.172 228 G CA -0.244 44.808 45.100 -0.080 0.000 0.950 228 G HN 0.244 nan 8.290 nan 0.000 0.557 229 V N 0.706 120.714 119.914 0.157 0.000 3.048 229 V HA 0.663 4.783 4.120 -0.000 0.000 0.303 229 V C -1.437 174.751 176.094 0.157 0.000 1.214 229 V CA -0.299 62.064 62.300 0.104 0.000 0.984 229 V CB 1.992 33.817 31.823 0.003 0.000 1.054 229 V HN 1.361 nan 8.190 nan 0.000 0.430 230 W N 7.199 128.510 121.300 0.019 0.000 2.317 230 W HA 0.718 5.378 4.660 -0.000 0.000 0.327 230 W C -0.235 176.313 176.519 0.050 0.000 1.036 230 W CA -0.344 57.019 57.345 0.031 0.000 1.419 230 W CB 1.072 30.542 29.460 0.017 0.000 1.253 230 W HN 0.891 nan 8.180 nan 0.000 0.392 231 A N 4.361 126.898 122.820 -0.473 0.000 2.320 231 A HA 0.477 4.797 4.320 -0.000 0.000 0.287 231 A C -0.503 176.817 177.584 -0.441 0.000 1.181 231 A CA -0.185 51.666 52.037 -0.311 0.000 0.831 231 A CB 1.060 19.949 19.000 -0.185 0.000 1.102 231 A HN 0.466 nan 8.150 nan 0.000 0.513 232 S N 1.982 117.604 115.700 -0.131 0.000 2.619 232 S HA 0.534 5.004 4.470 -0.000 0.000 0.280 232 S C -1.269 173.435 174.600 0.174 0.000 1.150 232 S CA -0.421 57.801 58.200 0.037 0.000 0.978 232 S CB 1.098 64.496 63.200 0.329 0.000 1.041 232 S HN 0.787 nan 8.310 nan 0.000 0.485 233 V N 6.187 126.127 119.914 0.044 0.000 2.313 233 V HA 0.469 4.589 4.120 -0.000 0.000 0.278 233 V C 0.013 175.994 176.094 -0.187 0.000 1.017 233 V CA -0.833 61.468 62.300 0.001 0.000 0.823 233 V CB 0.833 32.644 31.823 -0.020 0.000 1.010 233 V HN 1.028 nan 8.190 nan 0.000 0.443 234 N N 4.624 123.034 118.700 -0.484 0.000 2.705 234 N HA -0.233 4.507 4.740 -0.000 0.000 0.255 234 N C 1.241 176.427 175.510 -0.538 0.000 1.008 234 N CA 1.475 54.124 53.050 -0.668 0.000 0.742 234 N CB -0.808 37.536 38.487 -0.239 0.000 0.906 234 N HN 1.387 nan 8.380 nan 0.000 0.541 235 G N -0.676 107.726 108.800 -0.663 0.000 2.299 235 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.237 235 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.237 235 G C -0.124 174.783 174.900 0.012 0.000 1.027 235 G CA 0.311 45.333 45.100 -0.131 0.000 0.619 235 G HN 0.512 nan 8.290 nan 0.000 0.513 236 E N 1.659 121.835 120.200 -0.040 0.000 1.893 236 E HA 0.478 4.828 4.350 -0.000 0.000 0.269 236 E C 0.688 177.275 176.600 -0.021 0.000 1.129 236 E CA 0.167 56.563 56.400 -0.005 0.000 0.904 236 E CB 0.641 30.319 29.700 -0.036 0.000 1.077 236 E HN 0.452 nan 8.360 nan 0.000 0.407 237 G N 2.519 111.337 108.800 0.030 0.000 2.367 237 G HA2 0.277 4.237 3.960 -0.000 0.000 0.314 237 G HA3 0.277 4.237 3.960 -0.000 0.000 0.314 237 G C -0.768 173.778 174.900 -0.590 0.000 1.130 237 G CA -0.339 44.594 45.100 -0.279 0.000 0.864 237 G HN 0.383 nan 8.290 nan 0.000 0.486 238 Q N 0.940 120.206 119.800 -0.890 0.000 2.323 238 Q HA 0.419 4.759 4.340 -0.000 0.000 0.271 238 Q C -0.638 174.927 176.000 -0.726 0.000 1.048 238 Q CA -0.888 54.547 55.803 -0.613 0.000 0.792 238 Q CB 2.216 30.778 28.738 -0.292 0.000 1.280 238 Q HN 0.620 nan 8.270 nan 0.000 0.441 239 R N 2.197 122.458 120.500 -0.399 0.000 2.357 239 R HA 0.500 4.840 4.340 -0.000 0.000 0.296 239 R C -1.357 174.915 176.300 -0.047 0.000 1.052 239 R CA -0.238 55.796 56.100 -0.110 0.000 0.988 239 R CB 1.099 31.528 30.300 0.215 0.000 1.025 239 R HN 0.410 nan 8.270 nan 0.000 0.469 240 V N 7.164 127.086 119.914 0.013 0.000 2.349 240 V HA 0.325 4.445 4.120 -0.000 0.000 0.284 240 V C -2.237 173.892 176.094 0.058 0.000 1.014 240 V CA -2.086 60.248 62.300 0.058 0.000 0.826 240 V CB 1.435 33.334 31.823 0.127 0.000 1.009 240 V HN 0.852 nan 8.190 nan 0.000 0.431 241 P HA 0.243 nan 4.420 nan 0.000 0.269 241 P C 0.505 177.449 177.300 -0.593 0.000 1.209 241 P CA 0.447 63.407 63.100 -0.234 0.000 0.776 241 P CB 0.857 32.450 31.700 -0.179 0.000 0.876 242 G N 0.988 109.322 108.800 -0.777 0.000 2.574 242 G HA2 0.522 4.482 3.960 -0.000 0.000 0.248 242 G HA3 0.522 4.482 3.960 -0.000 0.000 0.248 242 G C -1.056 173.411 174.900 -0.720 0.000 1.422 242 G CA -0.485 43.942 45.100 -1.122 0.000 1.051 242 G HN 0.320 nan 8.290 nan 0.000 0.560 243 F N -0.819 119.075 119.950 -0.093 0.000 2.483 243 F HA 0.560 5.087 4.527 -0.000 0.000 0.329 243 F C 0.841 176.668 175.800 0.044 0.000 1.064 243 F CA -0.687 57.346 58.000 0.056 0.000 0.986 243 F CB 1.763 40.923 39.000 0.267 0.000 1.218 243 F HN 0.037 nan 8.300 nan 0.000 0.484 244 R N 1.618 122.267 120.500 0.248 0.000 2.229 244 R HA 0.689 5.029 4.340 -0.000 0.000 0.328 244 R C -1.128 175.271 176.300 0.165 0.000 1.009 244 R CA -0.623 55.563 56.100 0.144 0.000 0.864 244 R CB 1.348 31.701 30.300 0.088 0.000 1.085 244 R HN 0.572 nan 8.270 nan 0.000 0.453 245 V N -0.670 119.316 119.914 0.119 0.000 3.232 245 V HA 0.336 4.456 4.120 -0.000 0.000 0.303 245 V C -1.014 175.116 176.094 0.059 0.000 1.311 245 V CA -1.261 61.102 62.300 0.104 0.000 1.061 245 V CB 2.025 33.918 31.823 0.117 0.000 1.085 245 V HN 0.754 nan 8.190 nan 0.000 0.447 246 Q N 1.466 121.293 119.800 0.046 0.000 2.323 246 Q HA 0.656 4.996 4.340 -0.000 0.000 0.257 246 Q C 0.094 176.104 176.000 0.018 0.000 1.022 246 Q CA -0.086 55.733 55.803 0.026 0.000 0.919 246 Q CB 1.119 29.869 28.738 0.020 0.000 1.220 246 Q HN 1.324 nan 8.270 nan 0.000 0.427 247 A N 3.424 126.252 122.820 0.013 0.000 2.388 247 A HA 0.357 4.677 4.320 -0.000 0.000 0.257 247 A C 0.658 178.241 177.584 -0.002 0.000 1.095 247 A CA -0.062 51.979 52.037 0.006 0.000 0.791 247 A CB 0.795 19.800 19.000 0.007 0.000 1.029 247 A HN 0.888 nan 8.150 nan 0.000 0.489 248 V N -1.594 118.316 119.914 -0.007 0.000 3.250 248 V HA 0.362 4.482 4.120 -0.000 0.000 0.240 248 V C 0.001 176.087 176.094 -0.013 0.000 1.275 248 V CA 0.926 63.216 62.300 -0.017 0.000 1.206 248 V CB 0.421 32.227 31.823 -0.028 0.000 0.976 248 V HN 0.741 nan 8.190 nan 0.000 0.467 249 D N 1.069 121.465 120.400 -0.006 0.000 2.764 249 D HA 0.296 4.936 4.640 -0.000 0.000 0.227 249 D C 0.217 176.523 176.300 0.009 0.000 1.347 249 D CA 0.678 54.681 54.000 0.005 0.000 0.953 249 D CB 1.951 42.749 40.800 -0.003 0.000 1.476 249 D HN 0.384 nan 8.370 nan 0.000 0.585 250 T N 1.084 115.651 114.554 0.021 0.000 3.186 250 T HA 0.335 4.685 4.350 -0.000 0.000 0.257 250 T C 1.252 175.968 174.700 0.027 0.000 1.029 250 T CA -0.335 61.778 62.100 0.020 0.000 0.916 250 T CB -0.525 68.357 68.868 0.023 0.000 1.041 250 T HN 0.338 nan 8.240 nan 0.000 0.562 251 I N 1.708 122.296 120.570 0.030 0.000 2.588 251 I HA 0.347 4.517 4.170 -0.000 0.000 0.283 251 I C 1.311 177.440 176.117 0.020 0.000 1.119 251 I CA 0.326 61.645 61.300 0.032 0.000 1.419 251 I CB 0.482 38.504 38.000 0.036 0.000 1.394 251 I HN 0.443 nan 8.210 nan 0.000 0.562 252 A N 4.287 127.119 122.820 0.021 0.000 3.021 252 A HA -0.255 4.065 4.320 -0.000 0.000 0.257 252 A C 1.714 179.308 177.584 0.017 0.000 1.277 252 A CA 0.974 53.019 52.037 0.013 0.000 1.012 252 A CB -1.961 17.038 19.000 -0.001 0.000 1.147 252 A HN 1.001 nan 8.150 nan 0.000 0.861 253 A N -0.483 122.351 122.820 0.023 0.000 1.877 253 A HA 0.246 4.566 4.320 -0.000 0.000 0.216 253 A C 2.668 180.293 177.584 0.068 0.000 1.186 253 A CA 2.143 54.200 52.037 0.033 0.000 0.620 253 A CB -1.283 17.731 19.000 0.023 0.000 0.822 253 A HN 1.944 nan 8.150 nan 0.000 0.443 254 G N -0.259 108.575 108.800 0.057 0.000 2.418 254 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 254 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 254 G C 1.132 176.111 174.900 0.131 0.000 1.158 254 G CA 1.185 46.339 45.100 0.091 0.000 0.771 254 G HN 0.470 nan 8.290 nan 0.000 0.545 255 D N 0.385 120.826 120.400 0.068 0.000 2.117 255 D HA -0.082 4.558 4.640 -0.000 0.000 0.197 255 D C 2.651 178.964 176.300 0.022 0.000 0.987 255 D CA 1.474 55.496 54.000 0.036 0.000 0.829 255 D CB -0.511 40.291 40.800 0.003 0.000 0.961 255 D HN 0.226 nan 8.370 nan 0.000 0.460 256 T N 0.669 115.239 114.554 0.026 0.000 2.821 256 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 256 T C 1.673 176.388 174.700 0.025 0.000 1.046 256 T CA 0.453 62.548 62.100 -0.009 0.000 1.139 256 T CB -0.394 68.460 68.868 -0.024 0.000 0.871 256 T HN 0.092 nan 8.240 nan 0.000 0.454 257 F N 2.774 122.697 119.950 -0.046 0.000 2.069 257 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 257 F C 1.914 177.695 175.800 -0.032 0.000 1.113 257 F CA 1.410 59.387 58.000 -0.040 0.000 1.214 257 F CB -0.616 38.367 39.000 -0.028 0.000 0.978 257 F HN 0.082 nan 8.300 nan 0.000 0.474 258 N N 0.051 118.762 118.700 0.019 0.000 2.069 258 N HA -0.105 4.635 4.740 -0.000 0.000 0.191 258 N C 2.112 177.548 175.510 -0.124 0.000 1.031 258 N CA 1.638 54.643 53.050 -0.074 0.000 0.852 258 N CB -1.029 37.475 38.487 0.028 0.000 1.018 258 N HN 0.434 nan 8.380 nan 0.000 0.423 259 G N 0.008 108.753 108.800 -0.092 0.000 2.418 259 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 259 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 259 G C 1.526 176.379 174.900 -0.079 0.000 1.158 259 G CA 0.954 45.996 45.100 -0.096 0.000 0.771 259 G HN 0.427 nan 8.290 nan 0.000 0.545 260 A N 0.235 123.008 122.820 -0.078 0.000 1.929 260 A HA 0.162 4.482 4.320 -0.000 0.000 0.216 260 A C 2.321 179.939 177.584 0.056 0.000 1.176 260 A CA 1.533 53.598 52.037 0.047 0.000 0.628 260 A CB -0.374 18.590 19.000 -0.059 0.000 0.816 260 A HN 0.424 nan 8.150 nan 0.000 0.444 261 L N 0.161 121.263 121.223 -0.201 0.000 1.989 261 L HA -0.160 4.180 4.340 -0.000 0.000 0.211 261 L C 2.062 178.841 176.870 -0.152 0.000 1.071 261 L CA 1.908 56.585 54.840 -0.272 0.000 0.749 261 L CB -0.430 41.309 42.059 -0.534 0.000 0.890 261 L HN 0.334 nan 8.230 nan 0.000 0.431 262 I N -0.604 119.888 120.570 -0.129 0.000 2.361 262 I HA -0.235 3.935 4.170 -0.000 0.000 0.251 262 I C 2.376 178.439 176.117 -0.090 0.000 1.133 262 I CA 1.493 62.737 61.300 -0.094 0.000 1.413 262 I CB -2.099 35.857 38.000 -0.072 0.000 1.073 262 I HN 0.320 nan 8.210 nan 0.000 0.424 263 T N 1.431 115.938 114.554 -0.079 0.000 2.708 263 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 263 T C 2.096 176.677 174.700 -0.198 0.000 1.037 263 T CA 1.637 63.679 62.100 -0.096 0.000 1.146 263 T CB -0.242 68.609 68.868 -0.028 0.000 0.865 263 T HN 0.460 nan 8.240 nan 0.000 0.435 264 A N 1.148 123.807 122.820 -0.267 0.000 1.902 264 A HA 0.030 4.350 4.320 -0.000 0.000 0.217 264 A C 2.309 179.763 177.584 -0.217 0.000 1.181 264 A CA 1.159 52.961 52.037 -0.391 0.000 0.623 264 A CB -0.828 17.955 19.000 -0.361 0.000 0.818 264 A HN 0.469 nan 8.150 nan 0.000 0.443 265 L N -0.655 120.480 121.223 -0.146 0.000 2.046 265 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 265 L C 2.349 179.164 176.870 -0.091 0.000 1.077 265 L CA 0.935 55.714 54.840 -0.102 0.000 0.747 265 L CB -0.482 41.529 42.059 -0.080 0.000 0.896 265 L HN 0.358 nan 8.230 nan 0.000 0.432 266 L N -0.549 120.618 121.223 -0.094 0.000 2.362 266 L HA -0.133 4.207 4.340 -0.000 0.000 0.219 266 L C 1.713 178.533 176.870 -0.083 0.000 1.134 266 L CA 0.787 55.582 54.840 -0.075 0.000 0.807 266 L CB -0.297 41.723 42.059 -0.065 0.000 0.927 266 L HN 0.309 nan 8.230 nan 0.000 0.447 267 E N 0.060 120.191 120.200 -0.115 0.000 2.465 267 E HA -0.022 4.328 4.350 -0.000 0.000 0.191 267 E C -0.127 176.416 176.600 -0.095 0.000 1.053 267 E CA -0.118 56.214 56.400 -0.113 0.000 0.869 267 E CB 0.291 29.891 29.700 -0.166 0.000 0.977 267 E HN 0.309 nan 8.360 nan 0.000 0.483 268 E N 0.533 120.683 120.200 -0.084 0.000 2.868 268 E HA -0.196 4.154 4.350 -0.000 0.000 0.278 268 E C -0.661 175.899 176.600 -0.066 0.000 1.009 268 E CA 0.452 56.813 56.400 -0.064 0.000 0.856 268 E CB -0.906 28.764 29.700 -0.049 0.000 1.428 268 E HN 0.195 nan 8.360 nan 0.000 0.423 269 K N 1.601 121.947 120.400 -0.088 0.000 2.276 269 K HA 0.212 4.532 4.320 -0.000 0.000 0.283 269 K C -2.051 174.516 176.600 -0.054 0.000 1.044 269 K CA -1.472 54.769 56.287 -0.077 0.000 0.944 269 K CB 0.578 33.010 32.500 -0.113 0.000 1.012 269 K HN -0.028 nan 8.250 nan 0.000 0.472 270 P HA -0.125 nan 4.420 nan 0.000 0.267 270 P C 0.769 178.055 177.300 -0.023 0.000 1.201 270 P CA -0.218 62.867 63.100 -0.025 0.000 0.775 270 P CB 0.613 32.303 31.700 -0.015 0.000 0.854 271 L N 4.993 126.201 121.223 -0.024 0.000 2.010 271 L HA -0.172 4.168 4.340 -0.000 0.000 0.219 271 L C -0.794 176.070 176.870 -0.009 0.000 1.077 271 L CA 2.859 57.685 54.840 -0.023 0.000 0.773 271 L CB -2.503 39.542 42.059 -0.024 0.000 0.892 271 L HN 0.368 nan 8.230 nan 0.000 0.436 272 P HA -0.208 nan 4.420 nan 0.000 0.215 272 P C 1.503 178.833 177.300 0.050 0.000 1.157 272 P CA 1.753 64.862 63.100 0.016 0.000 0.868 272 P CB -0.037 31.666 31.700 0.006 0.000 0.788 273 E N -0.464 119.764 120.200 0.046 0.000 2.077 273 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 273 E C 1.960 178.619 176.600 0.099 0.000 0.989 273 E CA 1.150 57.597 56.400 0.078 0.000 0.800 273 E CB -0.505 29.223 29.700 0.047 0.000 0.746 273 E HN 0.041 nan 8.360 nan 0.000 0.452 274 A N 1.130 123.971 122.820 0.035 0.000 1.908 274 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 274 A C 2.140 179.747 177.584 0.039 0.000 1.181 274 A CA 1.335 53.379 52.037 0.012 0.000 0.627 274 A CB -0.613 18.353 19.000 -0.056 0.000 0.818 274 A HN 0.332 nan 8.150 nan 0.000 0.445 275 I N -1.311 119.268 120.570 0.015 0.000 2.315 275 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 275 I C 2.698 178.860 176.117 0.074 0.000 1.117 275 I CA 1.451 62.739 61.300 -0.020 0.000 1.404 275 I CB -0.303 37.714 38.000 0.028 0.000 1.071 275 I HN 0.381 nan 8.210 nan 0.000 0.419 276 R N 0.786 121.413 120.500 0.211 0.000 2.075 276 R HA -0.219 4.121 4.340 -0.000 0.000 0.232 276 R C 2.442 179.004 176.300 0.436 0.000 1.126 276 R CA 1.625 57.949 56.100 0.373 0.000 0.963 276 R CB -0.383 30.114 30.300 0.329 0.000 0.858 276 R HN 0.217 nan 8.270 nan 0.000 0.435 277 F N 1.118 121.164 119.950 0.161 0.000 2.126 277 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 277 F C 2.089 177.932 175.800 0.072 0.000 1.096 277 F CA 1.727 59.791 58.000 0.106 0.000 1.255 277 F CB -0.449 38.563 39.000 0.020 0.000 0.997 277 F HN 0.128 nan 8.300 nan 0.000 0.479 278 A N -0.561 122.320 122.820 0.101 0.000 1.898 278 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 278 A C 2.122 179.794 177.584 0.147 0.000 1.181 278 A CA 1.758 53.732 52.037 -0.105 0.000 0.620 278 A CB -1.200 17.423 19.000 -0.628 0.000 0.819 278 A HN 0.569 nan 8.150 nan 0.000 0.442 279 H N -0.192 119.083 119.070 0.341 0.000 2.353 279 H HA -0.043 4.513 4.556 -0.000 0.000 0.300 279 H C 2.564 178.081 175.328 0.314 0.000 1.090 279 H CA 1.349 57.628 56.048 0.385 0.000 1.327 279 H CB -0.597 29.365 29.762 0.334 0.000 1.383 279 H HN 0.514 nan 8.280 nan 0.000 0.508 280 A N 1.127 124.165 122.820 0.363 0.000 1.858 280 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 280 A C 2.737 180.043 177.584 -0.463 0.000 1.190 280 A CA 2.063 53.957 52.037 -0.238 0.000 0.617 280 A CB -0.995 17.878 19.000 -0.211 0.000 0.827 280 A HN 0.438 nan 8.150 nan 0.000 0.443 281 A N -0.230 122.376 122.820 -0.358 0.000 1.908 281 A HA 0.115 4.435 4.320 -0.000 0.000 0.218 281 A C 2.519 179.983 177.584 -0.200 0.000 1.181 281 A CA 2.346 54.182 52.037 -0.334 0.000 0.627 281 A CB -1.068 17.723 19.000 -0.349 0.000 0.818 281 A HN 1.119 nan 8.150 nan 0.000 0.445 282 A N -0.245 122.540 122.820 -0.057 0.000 1.902 282 A HA 0.181 4.501 4.320 -0.000 0.000 0.217 282 A C 2.514 180.078 177.584 -0.033 0.000 1.181 282 A CA 2.060 54.111 52.037 0.024 0.000 0.623 282 A CB -1.036 18.078 19.000 0.189 0.000 0.818 282 A HN 1.067 nan 8.150 nan 0.000 0.443 283 A N 0.238 123.016 122.820 -0.070 0.000 1.865 283 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 283 A C 2.120 179.581 177.584 -0.206 0.000 1.191 283 A CA 1.661 53.630 52.037 -0.113 0.000 0.623 283 A CB -0.705 18.203 19.000 -0.154 0.000 0.826 283 A HN 0.509 nan 8.150 nan 0.000 0.444 284 I N -0.207 120.137 120.570 -0.376 0.000 2.208 284 I HA -0.305 3.865 4.170 -0.000 0.000 0.245 284 I C 2.958 178.992 176.117 -0.139 0.000 1.097 284 I CA 1.102 62.233 61.300 -0.281 0.000 1.363 284 I CB -0.421 37.386 38.000 -0.323 0.000 1.051 284 I HN 0.370 nan 8.210 nan 0.000 0.413 285 A N 0.791 123.536 122.820 -0.124 0.000 1.940 285 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 285 A C 2.359 179.917 177.584 -0.044 0.000 1.176 285 A CA 2.016 54.010 52.037 -0.072 0.000 0.631 285 A CB -1.060 17.903 19.000 -0.061 0.000 0.814 285 A HN 0.412 nan 8.150 nan 0.000 0.446 286 V N -1.943 117.949 119.914 -0.038 0.000 3.141 286 V HA -0.062 4.058 4.120 -0.000 0.000 0.265 286 V C 1.842 177.926 176.094 -0.016 0.000 1.126 286 V CA 2.059 64.349 62.300 -0.017 0.000 1.141 286 V CB -1.597 30.224 31.823 -0.003 0.000 0.743 286 V HN 0.679 nan 8.190 nan 0.000 0.492 287 T N -2.010 112.529 114.554 -0.025 0.000 3.163 287 T HA 0.368 4.718 4.350 -0.000 0.000 0.252 287 T C 0.641 175.329 174.700 -0.019 0.000 1.056 287 T CA -0.295 61.796 62.100 -0.015 0.000 0.947 287 T CB -0.128 68.736 68.868 -0.007 0.000 1.016 287 T HN 0.615 nan 8.240 nan 0.000 0.554 288 R N 0.153 120.639 120.500 -0.023 0.000 2.912 288 R HA 0.655 4.995 4.340 -0.000 0.000 0.262 288 R C -0.805 175.480 176.300 -0.027 0.000 1.057 288 R CA -1.061 55.025 56.100 -0.023 0.000 0.981 288 R CB 1.718 32.007 30.300 -0.018 0.000 1.201 288 R HN 0.122 nan 8.270 nan 0.000 0.484 289 K N 0.488 120.869 120.400 -0.032 0.000 2.118 289 K HA 0.581 4.901 4.320 -0.000 0.000 0.254 289 K C -0.089 176.498 176.600 -0.022 0.000 0.961 289 K CA -0.369 55.897 56.287 -0.034 0.000 0.876 289 K CB 1.802 34.262 32.500 -0.067 0.000 1.077 289 K HN 0.812 nan 8.250 nan 0.000 0.440 290 G N 0.357 109.149 108.800 -0.013 0.000 2.781 290 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.683 290 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.683 290 G C 0.313 175.208 174.900 -0.008 0.000 1.390 290 G CA -0.344 44.748 45.100 -0.015 0.000 0.850 290 G HN 0.654 nan 8.290 nan 0.000 0.557 291 A N -0.061 122.758 122.820 -0.002 0.000 1.833 291 A HA 0.160 4.480 4.320 -0.000 0.000 0.215 291 A C 2.265 179.846 177.584 -0.005 0.000 1.275 291 A CA 2.262 54.301 52.037 0.003 0.000 0.602 291 A CB -0.787 18.224 19.000 0.019 0.000 0.929 291 A HN 0.943 nan 8.150 nan 0.000 0.462 292 Q N -0.424 119.385 119.800 0.014 0.000 2.170 292 Q HA -0.094 4.246 4.340 -0.000 0.000 0.203 292 Q C -0.638 175.362 176.000 0.001 0.000 0.976 292 Q CA 1.761 57.568 55.803 0.007 0.000 0.858 292 Q CB -0.943 27.838 28.738 0.072 0.000 0.907 292 Q HN 0.516 nan 8.270 nan 0.000 0.433 293 P HA -0.134 nan 4.420 nan 0.000 0.220 293 P C 1.073 178.378 177.300 0.008 0.000 1.148 293 P CA 1.531 64.639 63.100 0.014 0.000 0.803 293 P CB 0.044 31.739 31.700 -0.009 0.000 0.782 294 S N -2.028 113.664 115.700 -0.013 0.000 2.558 294 S HA 0.042 4.512 4.470 -0.000 0.000 0.217 294 S C 0.753 175.324 174.600 -0.048 0.000 0.975 294 S CA -0.156 58.031 58.200 -0.022 0.000 0.912 294 S CB -1.028 62.157 63.200 -0.025 0.000 0.776 294 S HN -0.156 nan 8.310 nan 0.000 0.526 295 V N 5.642 125.510 119.914 -0.077 0.000 2.446 295 V HA 0.255 4.375 4.120 -0.000 0.000 0.276 295 V C -1.686 174.298 176.094 -0.184 0.000 1.030 295 V CA -1.654 60.560 62.300 -0.144 0.000 1.033 295 V CB 0.169 31.875 31.823 -0.195 0.000 0.993 295 V HN 0.403 nan 8.190 nan 0.000 0.477 296 P HA 0.155 nan 4.420 nan 0.000 0.274 296 P C -0.912 176.285 177.300 -0.173 0.000 1.237 296 P CA -0.523 62.521 63.100 -0.093 0.000 0.793 296 P CB 0.935 32.571 31.700 -0.106 0.000 0.977 297 W N 0.915 122.190 121.300 -0.042 0.000 2.415 297 W HA 0.386 5.046 4.660 -0.000 0.000 0.355 297 W C 2.026 178.539 176.519 -0.010 0.000 1.161 297 W CA -0.402 56.932 57.345 -0.017 0.000 1.315 297 W CB 0.021 29.478 29.460 -0.005 0.000 1.261 297 W HN 0.353 nan 8.180 nan 0.000 0.636 298 R N 1.373 122.038 120.500 0.276 0.000 2.096 298 R HA -0.251 4.089 4.340 -0.000 0.000 0.240 298 R C 1.948 178.358 176.300 0.183 0.000 1.139 298 R CA 2.507 58.737 56.100 0.218 0.000 0.952 298 R CB -0.764 29.674 30.300 0.230 0.000 0.854 298 R HN 0.703 nan 8.270 nan 0.000 0.436 299 E N 0.043 120.352 120.200 0.181 0.000 2.070 299 E HA -0.254 4.096 4.350 -0.000 0.000 0.197 299 E C 1.691 178.354 176.600 0.104 0.000 1.004 299 E CA 1.715 58.186 56.400 0.118 0.000 0.805 299 E CB -0.481 29.266 29.700 0.078 0.000 0.744 299 E HN 0.543 nan 8.360 nan 0.000 0.451 300 E N 0.763 121.035 120.200 0.120 0.000 2.110 300 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 300 E C 2.284 178.921 176.600 0.061 0.000 0.988 300 E CA 1.265 57.719 56.400 0.091 0.000 0.804 300 E CB -0.180 29.581 29.700 0.102 0.000 0.745 300 E HN 0.400 nan 8.360 nan 0.000 0.458 301 I N 1.658 122.238 120.570 0.016 0.000 2.142 301 I HA -0.261 3.909 4.170 -0.000 0.000 0.240 301 I C 1.934 178.067 176.117 0.027 0.000 1.078 301 I CA 1.068 62.314 61.300 -0.089 0.000 1.343 301 I CB -0.283 37.545 38.000 -0.287 0.000 1.046 301 I HN 0.024 nan 8.210 nan 0.000 0.405 302 D N 1.195 121.656 120.400 0.102 0.000 2.117 302 D HA -0.151 4.489 4.640 -0.000 0.000 0.197 302 D C 2.267 178.622 176.300 0.092 0.000 0.987 302 D CA 1.592 55.671 54.000 0.132 0.000 0.829 302 D CB -0.198 40.686 40.800 0.141 0.000 0.961 302 D HN 0.353 nan 8.370 nan 0.000 0.460 303 A N 0.965 123.834 122.820 0.081 0.000 1.865 303 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 303 A C 2.162 179.771 177.584 0.042 0.000 1.191 303 A CA 1.358 53.427 52.037 0.054 0.000 0.623 303 A CB -1.244 17.790 19.000 0.056 0.000 0.826 303 A HN 0.255 nan 8.150 nan 0.000 0.444 304 F N 0.404 120.301 119.950 -0.088 0.000 2.120 304 F HA -0.198 4.329 4.527 -0.000 0.000 0.300 304 F C 1.951 177.637 175.800 -0.191 0.000 1.095 304 F CA 1.902 59.809 58.000 -0.156 0.000 1.249 304 F CB -0.164 38.706 39.000 -0.216 0.000 0.995 304 F HN 0.163 nan 8.300 nan 0.000 0.480 305 L N 0.126 121.376 121.223 0.045 0.000 2.023 305 L HA -0.187 4.153 4.340 -0.000 0.000 0.205 305 L C 1.873 178.718 176.870 -0.041 0.000 1.073 305 L CA 1.723 56.561 54.840 -0.004 0.000 0.745 305 L CB -0.982 41.147 42.059 0.116 0.000 0.900 305 L HN 0.199 nan 8.230 nan 0.000 0.435 306 D N -0.911 119.484 120.400 -0.007 0.000 2.390 306 D HA -0.143 4.497 4.640 -0.000 0.000 0.235 306 D C 1.766 178.036 176.300 -0.050 0.000 1.040 306 D CA 0.622 54.617 54.000 -0.009 0.000 0.923 306 D CB -0.028 40.780 40.800 0.014 0.000 0.886 306 D HN 0.223 nan 8.370 nan 0.000 0.532 307 R N -0.840 119.590 120.500 -0.118 0.000 2.316 307 R HA 0.136 4.476 4.340 -0.000 0.000 0.201 307 R C 0.697 176.891 176.300 -0.177 0.000 0.888 307 R CA -0.242 55.769 56.100 -0.147 0.000 1.041 307 R CB 0.303 30.486 30.300 -0.195 0.000 1.115 307 R HN 0.163 nan 8.270 nan 0.000 0.559 308 Q N 0.000 119.669 119.800 -0.219 0.000 2.315 308 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 308 Q CA 0.000 55.709 55.803 -0.157 0.000 1.022 308 Q CB 0.000 28.660 28.738 -0.129 0.000 1.108 308 Q HN 0.000 nan 8.270 nan 0.000 0.481