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 2w37_1_A DATA FIRST_RESID 3 DATA SEQUENCE KDFRQNVFQG RSVLAEKDFS AAELEYLIDF GLHLKALKKA GIPHHYLEGK DATA SEQUENCE NIALLFEKSS TRTRSAFTTA SIDLGAHPEY LGQNDIQLGK KESTSDTAKV DATA SEQUENCE LGSMFDGIEF RGFKQSDAEI LARDSGVPVW NGLTDEWHPT QMLADFMTVK DATA SEQUENCE ENFGKLQGLT LTFMGDGRNN VANSLLVTGA ILGVNIHIVA PKALFPTEET DATA SEQUENCE QNIAKGFAEK SGAKLVITDD LDEGLKGSNV VYTDVWVSMG ESNWEERVKE DATA SEQUENCE LTPYQVNMEA MKKTGTPDDQ LIFMHCLPAF HNTDTQYGKE IKEKYGITEM DATA SEQUENCE EVTDEVFTSK YARQFEEAEN RMHSIKAMMA ATLGNLFIPR V 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.506 176.600 -0.157 0.000 0.988 3 K CA 0.000 56.199 56.287 -0.147 0.000 0.838 3 K CB 0.000 32.342 32.500 -0.263 0.000 1.064 4 D N 3.519 123.809 120.400 -0.185 0.000 2.380 4 D HA 0.217 4.860 4.640 0.005 0.000 0.230 4 D C 0.030 176.229 176.300 -0.167 0.000 1.154 4 D CA -0.191 53.750 54.000 -0.098 0.000 0.859 4 D CB 0.216 40.987 40.800 -0.048 0.000 1.045 4 D HN 0.395 nan 8.370 nan 0.000 0.495 5 F N 1.973 121.937 119.950 0.024 0.000 2.765 5 F HA 0.195 4.725 4.527 0.005 0.000 0.302 5 F C 1.326 177.162 175.800 0.060 0.000 1.111 5 F CA -0.275 57.744 58.000 0.032 0.000 1.359 5 F CB 0.260 39.266 39.000 0.011 0.000 1.097 5 F HN 0.025 nan 8.300 nan 0.000 0.577 6 R N 1.612 122.230 120.500 0.197 0.000 2.484 6 R HA 0.127 4.471 4.340 0.005 0.000 0.293 6 R C -0.265 176.143 176.300 0.180 0.000 1.023 6 R CA 0.387 56.598 56.100 0.185 0.000 1.037 6 R CB 0.241 30.618 30.300 0.129 0.000 0.951 6 R HN 0.266 nan 8.270 nan 0.000 0.418 7 Q N 2.427 122.384 119.800 0.262 0.000 2.325 7 Q HA 0.290 4.633 4.340 0.005 0.000 0.270 7 Q C -0.974 175.045 176.000 0.031 0.000 1.020 7 Q CA -0.734 55.157 55.803 0.146 0.000 0.785 7 Q CB 2.050 30.900 28.738 0.187 0.000 1.259 7 Q HN 0.379 nan 8.270 nan 0.000 0.452 8 N N 1.617 120.300 118.700 -0.028 0.000 2.905 8 N HA -0.008 4.735 4.740 0.005 0.000 0.255 8 N C -0.102 175.362 175.510 -0.077 0.000 1.199 8 N CA -0.141 52.875 53.050 -0.057 0.000 0.911 8 N CB 1.558 40.067 38.487 0.037 0.000 1.550 8 N HN 0.393 nan 8.380 nan 0.000 0.599 9 V N 1.187 120.980 119.914 -0.202 0.000 3.078 9 V HA 0.137 4.260 4.120 0.005 0.000 0.265 9 V C 1.057 176.946 176.094 -0.342 0.000 1.122 9 V CA 1.255 63.365 62.300 -0.317 0.000 1.141 9 V CB -1.094 30.438 31.823 -0.485 0.000 0.735 9 V HN 0.444 nan 8.190 nan 0.000 0.498 10 F N -0.460 119.461 119.950 -0.048 0.000 2.622 10 F HA 0.376 4.906 4.527 0.005 0.000 0.288 10 F C 1.453 177.307 175.800 0.090 0.000 1.120 10 F CA -0.241 57.788 58.000 0.050 0.000 1.423 10 F CB 0.115 39.150 39.000 0.057 0.000 1.127 10 F HN 0.160 nan 8.300 nan 0.000 0.588 11 Q N 0.889 120.826 119.800 0.228 0.000 2.247 11 Q HA 0.322 4.665 4.340 0.005 0.000 0.288 11 Q C 1.017 177.105 176.000 0.146 0.000 1.079 11 Q CA 1.160 57.076 55.803 0.189 0.000 0.932 11 Q CB 0.442 29.262 28.738 0.137 0.000 1.133 11 Q HN 0.524 nan 8.270 nan 0.000 0.377 12 G N 3.663 112.559 108.800 0.159 0.000 2.195 12 G HA2 -0.275 3.688 3.960 0.005 0.000 0.246 12 G HA3 -0.275 3.688 3.960 0.005 0.000 0.246 12 G C 0.145 175.096 174.900 0.086 0.000 0.984 12 G CA 0.066 45.225 45.100 0.098 0.000 0.633 12 G HN 0.588 nan 8.290 nan 0.000 0.525 13 R N 0.894 121.486 120.500 0.153 0.000 2.539 13 R HA 0.516 4.859 4.340 0.005 0.000 0.275 13 R C 0.193 176.603 176.300 0.184 0.000 1.077 13 R CA 0.180 56.378 56.100 0.163 0.000 1.097 13 R CB 0.747 31.197 30.300 0.251 0.000 1.018 13 R HN 0.268 nan 8.270 nan 0.000 0.483 14 S N 0.674 116.451 115.700 0.128 0.000 2.672 14 S HA 0.339 4.813 4.470 0.005 0.000 0.276 14 S C -0.438 174.367 174.600 0.342 0.000 1.207 14 S CA -0.696 57.569 58.200 0.110 0.000 1.002 14 S CB 1.684 64.882 63.200 -0.002 0.000 0.998 14 S HN 0.310 nan 8.310 nan 0.000 0.542 15 V N 3.181 123.312 119.914 0.362 0.000 2.327 15 V HA 0.284 4.407 4.120 0.005 0.000 0.272 15 V C 0.166 176.443 176.094 0.304 0.000 1.019 15 V CA -0.210 62.348 62.300 0.430 0.000 0.814 15 V CB 0.445 32.454 31.823 0.310 0.000 1.040 15 V HN 0.799 nan 8.190 nan 0.000 0.440 16 L N 2.379 123.747 121.223 0.241 0.000 2.500 16 L HA 0.683 5.026 4.340 0.005 0.000 0.219 16 L C 0.919 177.826 176.870 0.061 0.000 1.057 16 L CA 0.531 55.464 54.840 0.155 0.000 0.854 16 L CB 0.448 42.566 42.059 0.100 0.000 1.078 16 L HN 0.643 nan 8.230 nan 0.000 0.480 17 A N 0.311 123.073 122.820 -0.097 0.000 2.488 17 A HA 0.351 4.674 4.320 0.005 0.000 0.295 17 A C 0.595 177.966 177.584 -0.356 0.000 1.045 17 A CA -0.519 51.152 52.037 -0.610 0.000 0.703 17 A CB 0.974 19.199 19.000 -1.292 0.000 1.271 17 A HN 0.176 nan 8.150 nan 0.000 0.400 18 E N 2.712 122.716 120.200 -0.327 0.000 2.268 18 E HA -0.243 4.110 4.350 0.005 0.000 0.195 18 E C 0.967 177.460 176.600 -0.178 0.000 0.995 18 E CA 1.563 57.898 56.400 -0.109 0.000 0.836 18 E CB -0.388 29.290 29.700 -0.037 0.000 0.763 18 E HN 0.735 nan 8.360 nan 0.000 0.491 19 K N 1.158 121.295 120.400 -0.439 0.000 2.442 19 K HA -0.051 4.272 4.320 0.005 0.000 0.198 19 K C 1.022 177.486 176.600 -0.227 0.000 1.042 19 K CA 1.250 57.312 56.287 -0.376 0.000 0.958 19 K CB 0.077 32.479 32.500 -0.164 0.000 0.766 19 K HN -0.061 nan 8.250 nan 0.000 0.474 20 D N -0.133 120.145 120.400 -0.203 0.000 2.349 20 D HA 0.047 4.691 4.640 0.005 0.000 0.224 20 D C -0.669 175.319 176.300 -0.520 0.000 1.029 20 D CA 0.465 54.282 54.000 -0.304 0.000 0.879 20 D CB 0.025 40.608 40.800 -0.362 0.000 0.906 20 D HN 0.163 nan 8.370 nan 0.000 0.528 21 F N 0.459 120.321 119.950 -0.146 0.000 2.532 21 F HA 0.226 4.756 4.527 0.005 0.000 0.321 21 F C 0.883 176.600 175.800 -0.139 0.000 1.089 21 F CA -1.261 56.683 58.000 -0.094 0.000 0.926 21 F CB 1.430 40.417 39.000 -0.022 0.000 1.168 21 F HN -0.331 nan 8.300 nan 0.000 0.459 22 S N 1.343 117.071 115.700 0.047 0.000 2.614 22 S HA 0.515 4.988 4.470 0.005 0.000 0.265 22 S C 1.161 175.765 174.600 0.006 0.000 1.303 22 S CA -0.246 57.946 58.200 -0.014 0.000 1.000 22 S CB 1.346 64.534 63.200 -0.021 0.000 0.935 22 S HN 0.862 nan 8.310 nan 0.000 0.551 23 A N 1.886 124.685 122.820 -0.036 0.000 1.892 23 A HA 0.006 4.329 4.320 0.005 0.000 0.218 23 A C 2.441 180.038 177.584 0.021 0.000 1.188 23 A CA 2.245 54.262 52.037 -0.035 0.000 0.631 23 A CB -1.804 17.172 19.000 -0.041 0.000 0.822 23 A HN 1.430 nan 8.150 nan 0.000 0.447 24 A N -0.561 122.281 122.820 0.037 0.000 1.902 24 A HA -0.191 4.132 4.320 0.005 0.000 0.217 24 A C 1.945 179.622 177.584 0.155 0.000 1.181 24 A CA 1.782 53.863 52.037 0.072 0.000 0.623 24 A CB -0.532 18.489 19.000 0.036 0.000 0.818 24 A HN 0.661 nan 8.150 nan 0.000 0.443 25 E N -0.286 120.014 120.200 0.168 0.000 2.072 25 E HA -0.113 4.240 4.350 0.005 0.000 0.191 25 E C 1.983 178.796 176.600 0.354 0.000 0.985 25 E CA 1.072 57.684 56.400 0.353 0.000 0.801 25 E CB -0.254 29.673 29.700 0.379 0.000 0.750 25 E HN 0.629 nan 8.360 nan 0.000 0.452 26 L N 1.088 122.421 121.223 0.183 0.000 2.017 26 L HA -0.196 4.148 4.340 0.005 0.000 0.208 26 L C 2.470 179.385 176.870 0.075 0.000 1.073 26 L CA 1.060 55.940 54.840 0.066 0.000 0.745 26 L CB -0.394 41.650 42.059 -0.025 0.000 0.894 26 L HN 0.114 nan 8.230 nan 0.000 0.432 27 E N -0.530 119.722 120.200 0.086 0.000 2.077 27 E HA -0.265 4.089 4.350 0.005 0.000 0.193 27 E C 2.032 178.700 176.600 0.114 0.000 0.989 27 E CA 1.428 57.876 56.400 0.079 0.000 0.800 27 E CB -0.307 29.432 29.700 0.064 0.000 0.746 27 E HN 0.493 nan 8.360 nan 0.000 0.452 28 Y N 1.605 121.947 120.300 0.070 0.000 2.081 28 Y HA -0.246 4.307 4.550 0.005 0.000 0.280 28 Y C 2.259 178.187 175.900 0.047 0.000 1.163 28 Y CA 1.623 59.766 58.100 0.071 0.000 1.135 28 Y CB -0.266 38.294 38.460 0.166 0.000 0.970 28 Y HN -0.055 nan 8.280 nan 0.000 0.498 29 L N -0.585 120.772 121.223 0.224 0.000 2.093 29 L HA -0.213 4.130 4.340 0.005 0.000 0.208 29 L C 2.366 179.249 176.870 0.023 0.000 1.085 29 L CA 1.211 56.104 54.840 0.089 0.000 0.755 29 L CB -0.484 41.534 42.059 -0.068 0.000 0.904 29 L HN 0.319 nan 8.230 nan 0.000 0.435 30 I N -0.139 120.443 120.570 0.019 0.000 2.179 30 I HA -0.297 3.876 4.170 0.005 0.000 0.242 30 I C 2.105 178.218 176.117 -0.005 0.000 1.088 30 I CA 1.322 62.628 61.300 0.010 0.000 1.357 30 I CB -0.253 37.774 38.000 0.044 0.000 1.051 30 I HN 0.239 nan 8.210 nan 0.000 0.409 31 D N 0.273 120.662 120.400 -0.019 0.000 2.117 31 D HA -0.183 4.460 4.640 0.005 0.000 0.198 31 D C 1.943 178.239 176.300 -0.007 0.000 0.982 31 D CA 1.048 55.024 54.000 -0.039 0.000 0.828 31 D CB -0.335 40.409 40.800 -0.094 0.000 0.967 31 D HN 0.161 nan 8.370 nan 0.000 0.464 32 F N 1.979 121.757 119.950 -0.287 0.000 2.095 32 F HA -0.104 4.426 4.527 0.005 0.000 0.298 32 F C 2.277 178.010 175.800 -0.112 0.000 1.104 32 F CA 1.638 59.480 58.000 -0.263 0.000 1.232 32 F CB -0.873 37.927 39.000 -0.333 0.000 0.987 32 F HN -0.028 nan 8.300 nan 0.000 0.475 33 G N 0.449 109.177 108.800 -0.120 0.000 2.440 33 G HA2 -0.246 3.717 3.960 0.005 0.000 0.218 33 G HA3 -0.246 3.717 3.960 0.005 0.000 0.218 33 G C 1.916 176.727 174.900 -0.149 0.000 1.154 33 G CA 1.059 46.047 45.100 -0.187 0.000 0.767 33 G HN 0.441 nan 8.290 nan 0.000 0.552 34 L N -0.661 120.509 121.223 -0.089 0.000 2.093 34 L HA -0.024 4.320 4.340 0.005 0.000 0.208 34 L C 2.563 179.373 176.870 -0.100 0.000 1.085 34 L CA 1.369 56.143 54.840 -0.109 0.000 0.755 34 L CB -0.472 41.549 42.059 -0.063 0.000 0.904 34 L HN 0.352 nan 8.230 nan 0.000 0.435 35 H N 0.242 119.246 119.070 -0.110 0.000 2.290 35 H HA -0.171 4.388 4.556 0.005 0.000 0.298 35 H C 2.197 177.436 175.328 -0.149 0.000 1.087 35 H CA 1.847 57.849 56.048 -0.077 0.000 1.291 35 H CB 0.044 29.825 29.762 0.031 0.000 1.369 35 H HN 0.148 nan 8.280 nan 0.000 0.492 36 L N 0.175 121.334 121.223 -0.107 0.000 2.141 36 L HA -0.130 4.213 4.340 0.005 0.000 0.209 36 L C 2.630 179.302 176.870 -0.331 0.000 1.094 36 L CA 1.398 56.048 54.840 -0.316 0.000 0.763 36 L CB -0.382 41.412 42.059 -0.442 0.000 0.908 36 L HN 0.305 nan 8.230 nan 0.000 0.437 37 K N 0.784 120.973 120.400 -0.352 0.000 2.009 37 K HA -0.219 4.104 4.320 0.005 0.000 0.210 37 K C 2.191 178.584 176.600 -0.346 0.000 1.049 37 K CA 1.570 57.516 56.287 -0.567 0.000 0.929 37 K CB -0.153 31.848 32.500 -0.832 0.000 0.714 37 K HN 0.236 nan 8.250 nan 0.000 0.440 38 A N 1.003 123.646 122.820 -0.294 0.000 1.883 38 A HA -0.171 4.152 4.320 0.005 0.000 0.217 38 A C 2.049 179.505 177.584 -0.214 0.000 1.186 38 A CA 1.491 53.385 52.037 -0.239 0.000 0.624 38 A CB -0.720 18.130 19.000 -0.251 0.000 0.822 38 A HN 0.309 nan 8.150 nan 0.000 0.444 39 L N -0.080 120.984 121.223 -0.266 0.000 2.013 39 L HA -0.197 4.146 4.340 0.005 0.000 0.212 39 L C 2.470 179.301 176.870 -0.066 0.000 1.073 39 L CA 2.443 57.173 54.840 -0.183 0.000 0.753 39 L CB -0.687 41.223 42.059 -0.249 0.000 0.890 39 L HN 0.500 nan 8.230 nan 0.000 0.432 40 K N -0.790 119.574 120.400 -0.060 0.000 2.057 40 K HA -0.181 4.142 4.320 0.005 0.000 0.207 40 K C 2.087 178.693 176.600 0.009 0.000 1.049 40 K CA 1.014 57.338 56.287 0.061 0.000 0.931 40 K CB 0.119 32.690 32.500 0.118 0.000 0.714 40 K HN 0.126 nan 8.250 nan 0.000 0.440 41 K N 0.108 120.483 120.400 -0.042 0.000 2.103 41 K HA -0.120 4.203 4.320 0.005 0.000 0.207 41 K C 1.902 178.480 176.600 -0.037 0.000 1.048 41 K CA 1.409 57.671 56.287 -0.043 0.000 0.930 41 K CB -0.268 32.188 32.500 -0.073 0.000 0.716 41 K HN 0.222 nan 8.250 nan 0.000 0.444 42 A N 0.102 122.894 122.820 -0.046 0.000 2.208 42 A HA 0.258 4.581 4.320 0.005 0.000 0.209 42 A C 1.360 178.932 177.584 -0.020 0.000 1.161 42 A CA 0.985 52.999 52.037 -0.037 0.000 0.782 42 A CB -0.252 18.718 19.000 -0.050 0.000 0.816 42 A HN 0.387 nan 8.150 nan 0.000 0.477 43 G N -0.613 108.181 108.800 -0.010 0.000 2.143 43 G HA2 -0.229 3.734 3.960 0.005 0.000 0.248 43 G HA3 -0.229 3.734 3.960 0.005 0.000 0.248 43 G C 0.055 174.951 174.900 -0.007 0.000 0.991 43 G CA 0.259 45.355 45.100 -0.008 0.000 0.689 43 G HN 0.510 nan 8.290 nan 0.000 0.522 44 I N 1.875 122.452 120.570 0.011 0.000 2.379 44 I HA 0.245 4.418 4.170 0.005 0.000 0.290 44 I C -1.684 174.458 176.117 0.041 0.000 1.063 44 I CA -2.082 59.234 61.300 0.026 0.000 1.351 44 I CB 0.888 38.906 38.000 0.029 0.000 1.410 44 I HN -0.111 nan 8.210 nan 0.000 0.505 45 P HA 0.037 nan 4.420 nan 0.000 0.268 45 P C -0.538 176.602 177.300 -0.267 0.000 1.205 45 P CA 0.242 63.169 63.100 -0.289 0.000 0.771 45 P CB 0.324 31.924 31.700 -0.168 0.000 0.858 46 H N 0.650 119.374 119.070 -0.577 0.000 2.946 46 H HA 0.175 4.734 4.556 0.006 0.000 0.217 46 H C -0.649 174.131 175.328 -0.914 0.000 1.393 46 H CA -0.423 55.150 56.048 -0.791 0.000 1.306 46 H CB -0.723 28.611 29.762 -0.712 0.000 2.062 46 H HN 0.451 nan 8.280 nan 0.000 0.520 47 H N 1.945 120.779 119.070 -0.394 0.000 2.799 47 H HA 0.058 4.618 4.556 0.006 0.000 0.225 47 H C 0.234 175.560 175.328 -0.003 0.000 1.904 47 H CA -0.069 55.859 56.048 -0.200 0.000 1.344 47 H CB -0.526 29.179 29.762 -0.096 0.000 1.744 47 H HN 0.633 nan 8.280 nan 0.000 0.542 48 Y N 0.085 120.510 120.300 0.208 0.000 2.516 48 Y HA -0.007 4.546 4.550 0.005 0.000 0.291 48 Y C 1.627 177.637 175.900 0.183 0.000 1.131 48 Y CA 0.237 58.455 58.100 0.196 0.000 1.281 48 Y CB 0.513 39.103 38.460 0.216 0.000 1.013 48 Y HN 0.255 nan 8.280 nan 0.000 0.554 49 L N 0.676 122.077 121.223 0.296 0.000 2.928 49 L HA 0.150 4.493 4.340 0.005 0.000 0.246 49 L C 0.318 177.297 176.870 0.182 0.000 1.239 49 L CA -0.166 54.816 54.840 0.238 0.000 1.035 49 L CB -0.195 42.001 42.059 0.229 0.000 1.360 49 L HN 0.131 nan 8.230 nan 0.000 0.529 50 E N 1.363 121.664 120.200 0.168 0.000 2.765 50 E HA -0.022 4.331 4.350 0.005 0.000 0.256 50 E C 1.322 177.977 176.600 0.092 0.000 0.935 50 E CA 1.069 57.528 56.400 0.098 0.000 0.954 50 E CB 0.324 30.082 29.700 0.096 0.000 0.908 50 E HN 0.485 nan 8.360 nan 0.000 0.500 51 G N 3.816 112.655 108.800 0.066 0.000 2.205 51 G HA2 -0.317 3.647 3.960 0.005 0.000 0.261 51 G HA3 -0.317 3.647 3.960 0.005 0.000 0.261 51 G C 0.126 175.084 174.900 0.096 0.000 0.980 51 G CA 0.536 45.676 45.100 0.067 0.000 0.632 51 G HN 0.535 nan 8.290 nan 0.000 0.533 52 K N 0.514 120.994 120.400 0.133 0.000 2.126 52 K HA 0.419 4.743 4.320 0.005 0.000 0.257 52 K C -0.152 176.570 176.600 0.203 0.000 1.007 52 K CA -0.589 55.796 56.287 0.164 0.000 0.928 52 K CB 0.452 33.071 32.500 0.198 0.000 1.013 52 K HN 0.154 nan 8.250 nan 0.000 0.473 53 N N 1.674 120.509 118.700 0.225 0.000 2.362 53 N HA 0.410 5.153 4.740 0.005 0.000 0.298 53 N C -0.917 174.887 175.510 0.491 0.000 1.048 53 N CA -0.414 52.833 53.050 0.328 0.000 0.858 53 N CB 1.513 40.101 38.487 0.169 0.000 1.218 53 N HN 0.336 nan 8.380 nan 0.000 0.488 54 I N 1.172 122.041 120.570 0.497 0.000 2.498 54 I HA 0.396 4.570 4.170 0.005 0.000 0.290 54 I C -0.233 175.892 176.117 0.014 0.000 1.032 54 I CA -0.723 60.780 61.300 0.338 0.000 1.073 54 I CB 1.955 40.156 38.000 0.335 0.000 1.251 54 I HN 0.444 nan 8.210 nan 0.000 0.426 55 A N 7.438 129.997 122.820 -0.435 0.000 2.290 55 A HA 0.765 5.088 4.320 0.005 0.000 0.310 55 A C -0.671 176.718 177.584 -0.326 0.000 1.202 55 A CA -0.396 51.169 52.037 -0.788 0.000 0.837 55 A CB 0.343 18.555 19.000 -1.314 0.000 1.139 55 A HN 0.690 nan 8.150 nan 0.000 0.509 56 L N 4.295 125.394 121.223 -0.208 0.000 2.313 56 L HA 0.320 4.663 4.340 0.005 0.000 0.273 56 L C -0.771 176.000 176.870 -0.166 0.000 1.028 56 L CA -0.170 54.589 54.840 -0.136 0.000 0.871 56 L CB 0.562 42.724 42.059 0.171 0.000 1.242 56 L HN 0.572 nan 8.230 nan 0.000 0.434 57 L N 3.519 124.528 121.223 -0.356 0.000 2.290 57 L HA 0.436 4.780 4.340 0.005 0.000 0.284 57 L C -0.845 175.671 176.870 -0.590 0.000 1.078 57 L CA -0.040 54.617 54.840 -0.306 0.000 0.815 57 L CB 0.586 42.577 42.059 -0.113 0.000 1.162 57 L HN 0.384 nan 8.230 nan 0.000 0.435 58 F N 1.376 121.189 119.950 -0.229 0.000 2.553 58 F HA 0.283 4.813 4.527 0.005 0.000 0.335 58 F C 1.098 176.771 175.800 -0.212 0.000 1.148 58 F CA -0.565 57.304 58.000 -0.220 0.000 0.963 58 F CB 1.585 40.567 39.000 -0.029 0.000 1.217 58 F HN 0.496 nan 8.300 nan 0.000 0.441 59 E N 1.432 121.534 120.200 -0.163 0.000 2.216 59 E HA -0.047 4.306 4.350 0.005 0.000 0.192 59 E C 0.462 177.020 176.600 -0.071 0.000 0.988 59 E CA 0.698 57.032 56.400 -0.110 0.000 0.834 59 E CB 0.511 30.113 29.700 -0.164 0.000 0.772 59 E HN 0.347 nan 8.360 nan 0.000 0.479 60 K N 1.054 121.380 120.400 -0.123 0.000 2.371 60 K HA 0.192 4.515 4.320 0.005 0.000 0.251 60 K C -0.740 175.895 176.600 0.058 0.000 0.934 60 K CA -0.444 55.825 56.287 -0.030 0.000 0.798 60 K CB 2.000 34.423 32.500 -0.129 0.000 1.204 60 K HN -0.095 nan 8.250 nan 0.000 0.427 61 S N 1.675 117.408 115.700 0.056 0.000 2.544 61 S HA 0.022 4.495 4.470 0.005 0.000 0.290 61 S C -0.281 174.295 174.600 -0.041 0.000 1.276 61 S CA 0.271 58.472 58.200 0.002 0.000 1.075 61 S CB 0.273 63.471 63.200 -0.003 0.000 0.849 61 S HN 0.486 nan 8.310 nan 0.000 0.494 62 S N 3.559 119.153 115.700 -0.176 0.000 2.440 62 S HA 0.295 4.768 4.470 0.005 0.000 0.142 62 S C 0.819 175.255 174.600 -0.273 0.000 1.578 62 S CA -0.604 57.535 58.200 -0.101 0.000 1.260 62 S CB 0.119 63.408 63.200 0.148 0.000 1.407 62 S HN 0.856 nan 8.310 nan 0.000 0.392 63 T N 2.061 116.475 114.554 -0.232 0.000 2.821 63 T HA -0.084 4.269 4.350 0.005 0.000 0.267 63 T C 1.901 176.514 174.700 -0.145 0.000 1.046 63 T CA 1.140 63.080 62.100 -0.266 0.000 1.139 63 T CB -0.101 68.641 68.868 -0.209 0.000 0.871 63 T HN 0.541 nan 8.240 nan 0.000 0.454 64 R N 0.623 121.093 120.500 -0.049 0.000 2.081 64 R HA -0.092 4.251 4.340 0.005 0.000 0.235 64 R C 2.389 178.724 176.300 0.057 0.000 1.131 64 R CA 1.690 57.793 56.100 0.006 0.000 0.960 64 R CB -0.477 29.846 30.300 0.039 0.000 0.856 64 R HN 0.239 nan 8.270 nan 0.000 0.436 65 T N 0.591 115.226 114.554 0.135 0.000 2.746 65 T HA -0.155 4.198 4.350 0.005 0.000 0.267 65 T C 1.691 176.644 174.700 0.422 0.000 1.039 65 T CA 1.469 63.761 62.100 0.320 0.000 1.142 65 T CB -0.248 68.911 68.868 0.486 0.000 0.866 65 T HN 0.342 nan 8.240 nan 0.000 0.444 66 R N 0.994 121.595 120.500 0.168 0.000 2.073 66 R HA -0.090 4.253 4.340 0.005 0.000 0.234 66 R C 2.475 178.847 176.300 0.119 0.000 1.134 66 R CA 1.818 57.982 56.100 0.106 0.000 0.952 66 R CB -0.417 29.587 30.300 -0.494 0.000 0.850 66 R HN 0.231 nan 8.270 nan 0.000 0.433 67 S N 0.483 116.187 115.700 0.007 0.000 2.382 67 S HA -0.096 4.377 4.470 0.005 0.000 0.228 67 S C 1.965 176.567 174.600 0.004 0.000 1.027 67 S CA 1.075 59.267 58.200 -0.013 0.000 0.991 67 S CB -0.155 63.017 63.200 -0.048 0.000 0.823 67 S HN 0.580 nan 8.310 nan 0.000 0.469 68 A N 0.932 123.761 122.820 0.014 0.000 1.877 68 A HA -0.032 4.291 4.320 0.005 0.000 0.216 68 A C 1.849 179.369 177.584 -0.106 0.000 1.186 68 A CA 1.316 53.305 52.037 -0.079 0.000 0.620 68 A CB -0.936 17.994 19.000 -0.117 0.000 0.822 68 A HN 0.455 nan 8.150 nan 0.000 0.443 69 F N 0.693 120.645 119.950 0.004 0.000 2.171 69 F HA -0.140 4.391 4.527 0.006 0.000 0.300 69 F C 2.784 178.581 175.800 -0.005 0.000 1.090 69 F CA 1.956 59.958 58.000 0.002 0.000 1.293 69 F CB -0.668 38.392 39.000 0.099 0.000 1.013 69 F HN 0.160 nan 8.300 nan 0.000 0.486 70 T N -1.078 113.585 114.554 0.182 0.000 2.701 70 T HA -0.177 4.176 4.350 0.005 0.000 0.263 70 T C 2.166 176.882 174.700 0.028 0.000 1.040 70 T CA 2.142 64.292 62.100 0.085 0.000 1.147 70 T CB -0.720 68.174 68.868 0.044 0.000 0.865 70 T HN 0.404 nan 8.240 nan 0.000 0.426 71 T N 1.181 115.731 114.554 -0.007 0.000 2.821 71 T HA 0.081 4.434 4.350 0.005 0.000 0.267 71 T C 2.295 176.967 174.700 -0.046 0.000 1.046 71 T CA 1.060 63.140 62.100 -0.033 0.000 1.139 71 T CB -0.653 68.177 68.868 -0.063 0.000 0.871 71 T HN 0.315 nan 8.240 nan 0.000 0.454 72 A N 1.840 124.610 122.820 -0.083 0.000 1.908 72 A HA -0.070 4.253 4.320 0.005 0.000 0.218 72 A C 2.708 180.269 177.584 -0.038 0.000 1.181 72 A CA 2.119 54.093 52.037 -0.105 0.000 0.627 72 A CB -1.164 17.705 19.000 -0.218 0.000 0.818 72 A HN 0.541 nan 8.150 nan 0.000 0.445 73 S N -0.173 115.531 115.700 0.008 0.000 2.355 73 S HA -0.092 4.381 4.470 0.005 0.000 0.222 73 S C 1.829 176.471 174.600 0.070 0.000 1.031 73 S CA 1.296 59.532 58.200 0.059 0.000 0.993 73 S CB -0.344 62.913 63.200 0.096 0.000 0.859 73 S HN 0.466 nan 8.310 nan 0.000 0.453 74 I N 2.495 123.097 120.570 0.054 0.000 2.163 74 I HA -0.165 4.008 4.170 0.005 0.000 0.243 74 I C 1.900 178.060 176.117 0.072 0.000 1.085 74 I CA 1.460 62.798 61.300 0.063 0.000 1.347 74 I CB -1.569 36.462 38.000 0.051 0.000 1.044 74 I HN 0.193 nan 8.210 nan 0.000 0.408 75 D N 0.775 121.195 120.400 0.033 0.000 2.149 75 D HA -0.149 4.494 4.640 0.005 0.000 0.198 75 D C 2.254 178.519 176.300 -0.057 0.000 0.990 75 D CA 1.029 55.012 54.000 -0.028 0.000 0.839 75 D CB -0.240 40.548 40.800 -0.021 0.000 0.948 75 D HN 0.318 nan 8.370 nan 0.000 0.460 76 L N -0.944 120.305 121.223 0.043 0.000 2.554 76 L HA 0.168 4.511 4.340 0.005 0.000 0.226 76 L C 1.511 178.505 176.870 0.207 0.000 1.137 76 L CA 0.478 55.367 54.840 0.081 0.000 0.863 76 L CB -0.001 42.114 42.059 0.093 0.000 0.985 76 L HN 0.159 nan 8.230 nan 0.000 0.451 77 G N -0.146 108.775 108.800 0.202 0.000 2.141 77 G HA2 -0.209 3.754 3.960 0.005 0.000 0.231 77 G HA3 -0.209 3.754 3.960 0.005 0.000 0.231 77 G C 0.213 175.162 174.900 0.082 0.000 0.984 77 G CA -0.040 45.089 45.100 0.049 0.000 0.660 77 G HN 0.477 nan 8.290 nan 0.000 0.525 78 A N 0.181 123.079 122.820 0.130 0.000 2.312 78 A HA 0.719 5.042 4.320 0.005 0.000 0.328 78 A C -0.068 177.631 177.584 0.192 0.000 1.158 78 A CA -0.379 51.759 52.037 0.169 0.000 0.821 78 A CB 0.722 19.838 19.000 0.194 0.000 1.170 78 A HN 0.715 nan 8.150 nan 0.000 0.490 79 H N 3.337 122.489 119.070 0.136 0.000 2.556 79 H HA 0.413 4.973 4.556 0.005 0.000 0.310 79 H C -2.665 172.781 175.328 0.196 0.000 1.057 79 H CA -1.774 54.358 56.048 0.140 0.000 1.264 79 H CB 1.521 31.350 29.762 0.113 0.000 1.404 79 H HN 0.400 nan 8.280 nan 0.000 0.462 80 P HA 0.182 nan 4.420 nan 0.000 0.292 80 P C -0.687 176.458 177.300 -0.258 0.000 1.287 80 P CA -0.523 62.475 63.100 -0.169 0.000 0.800 80 P CB 1.697 33.372 31.700 -0.041 0.000 0.945 81 E N 2.367 122.573 120.200 0.010 0.000 2.158 81 E HA 0.253 4.606 4.350 0.005 0.000 0.271 81 E C -1.492 175.172 176.600 0.107 0.000 0.911 81 E CA -0.948 55.515 56.400 0.105 0.000 0.767 81 E CB 0.549 30.409 29.700 0.266 0.000 1.120 81 E HN 0.305 nan 8.360 nan 0.000 0.405 82 Y N 5.428 125.752 120.300 0.040 0.000 2.480 82 Y HA 0.311 4.864 4.550 0.005 0.000 0.341 82 Y C -1.034 174.905 175.900 0.065 0.000 1.031 82 Y CA -0.247 57.893 58.100 0.067 0.000 1.295 82 Y CB 0.239 38.725 38.460 0.044 0.000 1.162 82 Y HN 0.480 nan 8.280 nan 0.000 0.523 83 L N 8.074 129.055 121.223 -0.403 0.000 2.313 83 L HA 0.483 4.826 4.340 0.005 0.000 0.273 83 L C 0.793 177.306 176.870 -0.596 0.000 1.028 83 L CA -0.573 54.011 54.840 -0.427 0.000 0.871 83 L CB 0.695 42.629 42.059 -0.209 0.000 1.242 83 L HN 0.866 nan 8.230 nan 0.000 0.434 84 G N 1.104 109.382 108.800 -0.870 0.000 2.510 84 G HA2 0.169 4.133 3.960 0.005 0.000 0.280 84 G HA3 0.169 4.133 3.960 0.005 0.000 0.280 84 G C 0.710 175.522 174.900 -0.148 0.000 1.386 84 G CA -0.235 44.562 45.100 -0.505 0.000 1.047 84 G HN 0.727 nan 8.290 nan 0.000 0.527 85 Q N -1.013 118.774 119.800 -0.021 0.000 2.226 85 Q HA -0.091 4.252 4.340 0.005 0.000 0.204 85 Q C 1.635 177.646 176.000 0.018 0.000 0.975 85 Q CA 1.720 57.534 55.803 0.018 0.000 0.866 85 Q CB -0.258 28.515 28.738 0.059 0.000 0.915 85 Q HN 0.599 nan 8.270 nan 0.000 0.440 86 N N 0.602 119.310 118.700 0.014 0.000 2.463 86 N HA -0.051 4.692 4.740 0.005 0.000 0.181 86 N C 0.619 176.131 175.510 0.003 0.000 1.078 86 N CA 0.868 53.930 53.050 0.019 0.000 0.902 86 N CB 0.305 38.811 38.487 0.031 0.000 0.970 86 N HN 0.266 nan 8.380 nan 0.000 0.451 87 D N 0.007 120.390 120.400 -0.028 0.000 2.338 87 D HA 0.175 4.818 4.640 0.005 0.000 0.208 87 D C 0.104 176.388 176.300 -0.026 0.000 0.997 87 D CA 0.516 54.495 54.000 -0.036 0.000 0.880 87 D CB 1.349 42.097 40.800 -0.088 0.000 0.980 87 D HN 0.174 nan 8.370 nan 0.000 0.509 88 I N 0.658 121.211 120.570 -0.027 0.000 2.644 88 I HA 0.107 4.280 4.170 0.005 0.000 0.291 88 I C -1.697 174.431 176.117 0.017 0.000 1.180 88 I CA -0.534 60.761 61.300 -0.009 0.000 1.040 88 I CB 1.797 39.780 38.000 -0.029 0.000 1.255 88 I HN -0.351 nan 8.210 nan 0.000 0.422 89 Q N 7.170 126.989 119.800 0.032 0.000 2.533 89 Q HA 0.450 4.793 4.340 0.005 0.000 0.251 89 Q C -1.323 174.708 176.000 0.052 0.000 0.966 89 Q CA -0.563 55.272 55.803 0.053 0.000 0.714 89 Q CB 1.663 30.432 28.738 0.052 0.000 1.284 89 Q HN 0.394 nan 8.270 nan 0.000 0.478 90 L N 1.693 122.958 121.223 0.069 0.000 2.453 90 L HA 0.360 4.704 4.340 0.005 0.000 0.272 90 L C 1.488 178.381 176.870 0.037 0.000 1.182 90 L CA 1.735 56.600 54.840 0.042 0.000 0.858 90 L CB 0.076 42.156 42.059 0.035 0.000 1.120 90 L HN 0.923 nan 8.230 nan 0.000 0.474 91 G N 1.856 110.664 108.800 0.014 0.000 2.175 91 G HA2 -0.331 3.632 3.960 0.005 0.000 0.265 91 G HA3 -0.331 3.632 3.960 0.005 0.000 0.265 91 G C 1.448 176.362 174.900 0.023 0.000 0.979 91 G CA 0.719 45.827 45.100 0.014 0.000 0.663 91 G HN 0.587 nan 8.290 nan 0.000 0.533 92 K N 0.685 121.102 120.400 0.028 0.000 2.017 92 K HA 0.034 4.357 4.320 0.005 0.000 0.207 92 K C 2.460 179.073 176.600 0.021 0.000 1.035 92 K CA 1.511 57.815 56.287 0.029 0.000 0.947 92 K CB -0.170 32.352 32.500 0.036 0.000 0.749 92 K HN 0.455 nan 8.250 nan 0.000 0.443 93 K N 0.782 121.193 120.400 0.019 0.000 2.380 93 K HA 0.099 4.422 4.320 0.005 0.000 0.198 93 K C -0.013 176.594 176.600 0.011 0.000 1.070 93 K CA 0.207 56.502 56.287 0.015 0.000 1.040 93 K CB 0.813 33.322 32.500 0.016 0.000 0.903 93 K HN 0.117 nan 8.250 nan 0.000 0.549 94 E N 1.641 121.847 120.200 0.010 0.000 2.293 94 E HA 0.215 4.568 4.350 0.005 0.000 0.270 94 E C -1.103 175.497 176.600 0.001 0.000 0.879 94 E CA -0.654 55.749 56.400 0.005 0.000 0.756 94 E CB 1.827 31.530 29.700 0.006 0.000 1.208 94 E HN 0.210 nan 8.360 nan 0.000 0.428 95 S N 2.473 118.171 115.700 -0.004 0.000 2.560 95 S HA 0.001 4.474 4.470 0.005 0.000 0.284 95 S C 0.978 175.565 174.600 -0.021 0.000 1.327 95 S CA 0.145 58.339 58.200 -0.010 0.000 1.055 95 S CB 1.241 64.434 63.200 -0.012 0.000 0.868 95 S HN 0.614 nan 8.310 nan 0.000 0.506 96 T N 2.906 117.441 114.554 -0.032 0.000 2.737 96 T HA -0.160 4.194 4.350 0.005 0.000 0.269 96 T C 2.070 176.731 174.700 -0.065 0.000 1.040 96 T CA 1.857 63.921 62.100 -0.060 0.000 1.142 96 T CB -0.653 68.163 68.868 -0.087 0.000 0.861 96 T HN 0.779 nan 8.240 nan 0.000 0.456 97 S N 0.782 116.451 115.700 -0.052 0.000 2.368 97 S HA -0.173 4.300 4.470 0.005 0.000 0.225 97 S C 1.755 176.335 174.600 -0.034 0.000 1.030 97 S CA 1.498 59.670 58.200 -0.046 0.000 0.999 97 S CB -0.524 62.654 63.200 -0.036 0.000 0.844 97 S HN 0.388 nan 8.310 nan 0.000 0.459 98 D N 0.643 121.028 120.400 -0.024 0.000 2.117 98 D HA -0.046 4.597 4.640 0.005 0.000 0.197 98 D C 2.138 178.431 176.300 -0.012 0.000 0.987 98 D CA 1.656 55.648 54.000 -0.015 0.000 0.829 98 D CB -0.916 39.879 40.800 -0.008 0.000 0.961 98 D HN 0.443 nan 8.370 nan 0.000 0.460 99 T N 0.688 115.232 114.554 -0.017 0.000 2.737 99 T HA -0.100 4.253 4.350 0.005 0.000 0.265 99 T C 2.056 176.746 174.700 -0.017 0.000 1.038 99 T CA 1.501 63.594 62.100 -0.012 0.000 1.144 99 T CB -0.440 68.417 68.868 -0.019 0.000 0.866 99 T HN 0.186 nan 8.240 nan 0.000 0.434 100 A N 2.243 125.037 122.820 -0.044 0.000 1.884 100 A HA -0.264 4.059 4.320 0.005 0.000 0.219 100 A C 2.260 179.829 177.584 -0.026 0.000 1.197 100 A CA 2.082 54.086 52.037 -0.055 0.000 0.637 100 A CB -0.619 18.332 19.000 -0.081 0.000 0.827 100 A HN 0.509 nan 8.150 nan 0.000 0.450 101 K N -0.734 119.654 120.400 -0.020 0.000 2.063 101 K HA -0.094 4.229 4.320 0.005 0.000 0.208 101 K C 1.890 178.496 176.600 0.010 0.000 1.048 101 K CA 1.572 57.854 56.287 -0.008 0.000 0.928 101 K CB -0.398 32.096 32.500 -0.010 0.000 0.713 101 K HN 0.368 nan 8.250 nan 0.000 0.442 102 V N 1.320 121.245 119.914 0.018 0.000 2.379 102 V HA -0.192 3.932 4.120 0.005 0.000 0.245 102 V C 2.177 178.317 176.094 0.075 0.000 1.044 102 V CA 1.113 63.434 62.300 0.035 0.000 1.036 102 V CB -0.386 31.457 31.823 0.033 0.000 0.664 102 V HN 0.178 nan 8.190 nan 0.000 0.453 103 L N 1.480 122.760 121.223 0.096 0.000 1.990 103 L HA -0.135 4.208 4.340 0.005 0.000 0.213 103 L C 2.605 179.591 176.870 0.194 0.000 1.072 103 L CA 2.491 57.446 54.840 0.190 0.000 0.755 103 L CB -1.874 40.232 42.059 0.079 0.000 0.889 103 L HN 0.388 nan 8.230 nan 0.000 0.432 104 G N -1.591 107.258 108.800 0.082 0.000 2.448 104 G HA2 -0.266 3.698 3.960 0.005 0.000 0.219 104 G HA3 -0.266 3.698 3.960 0.005 0.000 0.219 104 G C 1.690 176.622 174.900 0.053 0.000 1.127 104 G CA 1.165 46.298 45.100 0.056 0.000 0.766 104 G HN 0.553 nan 8.290 nan 0.000 0.552 105 S N -0.584 115.140 115.700 0.041 0.000 2.461 105 S HA 0.140 4.614 4.470 0.005 0.000 0.228 105 S C 2.204 176.799 174.600 -0.008 0.000 1.005 105 S CA 0.944 59.153 58.200 0.015 0.000 0.942 105 S CB -0.115 63.089 63.200 0.007 0.000 0.776 105 S HN 0.355 nan 8.310 nan 0.000 0.514 106 M N -0.691 118.899 119.600 -0.017 0.000 2.657 106 M HA 0.400 4.883 4.480 0.005 0.000 0.262 106 M C -0.394 175.748 176.300 -0.264 0.000 1.213 106 M CA 0.330 55.528 55.300 -0.171 0.000 1.182 106 M CB 0.249 32.676 32.600 -0.288 0.000 1.303 106 M HN 0.193 nan 8.290 nan 0.000 0.501 107 F N 0.768 120.734 119.950 0.027 0.000 2.440 107 F HA 0.184 4.714 4.527 0.005 0.000 0.328 107 F C 1.164 176.985 175.800 0.034 0.000 1.070 107 F CA -0.579 57.445 58.000 0.041 0.000 1.011 107 F CB 0.788 39.809 39.000 0.034 0.000 1.226 107 F HN -0.010 nan 8.300 nan 0.000 0.491 108 D N 0.652 121.214 120.400 0.271 0.000 2.366 108 D HA 0.184 4.827 4.640 0.005 0.000 0.205 108 D C 0.594 176.980 176.300 0.143 0.000 1.022 108 D CA 0.530 54.638 54.000 0.180 0.000 0.868 108 D CB 0.792 41.706 40.800 0.190 0.000 0.953 108 D HN 0.608 nan 8.370 nan 0.000 0.514 109 G N 0.426 109.314 108.800 0.146 0.000 2.720 109 G HA2 0.585 4.548 3.960 0.005 0.000 0.295 109 G HA3 0.585 4.548 3.960 0.005 0.000 0.295 109 G C -1.540 173.279 174.900 -0.135 0.000 1.437 109 G CA -0.602 44.445 45.100 -0.088 0.000 0.886 109 G HN -0.018 nan 8.290 nan 0.000 0.509 110 I N 1.004 121.311 120.570 -0.438 0.000 2.478 110 I HA 0.330 4.503 4.170 0.005 0.000 0.287 110 I C -0.454 175.527 176.117 -0.226 0.000 1.042 110 I CA -0.805 60.328 61.300 -0.278 0.000 1.067 110 I CB 2.294 40.148 38.000 -0.243 0.000 1.233 110 I HN 0.368 nan 8.210 nan 0.000 0.431 111 E N 6.376 126.517 120.200 -0.099 0.000 2.249 111 E HA 0.298 4.651 4.350 0.005 0.000 0.280 111 E C -1.934 174.497 176.600 -0.282 0.000 1.016 111 E CA -0.374 55.884 56.400 -0.237 0.000 0.830 111 E CB 1.794 31.008 29.700 -0.811 0.000 1.081 111 E HN 0.416 nan 8.360 nan 0.000 0.395 112 F N 5.314 125.036 119.950 -0.380 0.000 2.507 112 F HA 0.408 4.938 4.527 0.005 0.000 0.328 112 F C -0.844 174.727 175.800 -0.382 0.000 1.136 112 F CA -0.866 56.911 58.000 -0.372 0.000 0.930 112 F CB 1.027 39.892 39.000 -0.224 0.000 1.166 112 F HN 0.302 nan 8.300 nan 0.000 0.436 113 R N 4.536 124.284 120.500 -1.254 0.000 2.360 113 R HA 0.758 5.101 4.340 0.005 0.000 0.318 113 R C -0.877 174.642 176.300 -1.302 0.000 0.950 113 R CA -0.348 55.118 56.100 -1.057 0.000 0.837 113 R CB 1.062 30.915 30.300 -0.745 0.000 1.165 113 R HN 1.011 nan 8.270 nan 0.000 0.458 114 G N 1.954 110.019 108.800 -1.225 0.000 2.488 114 G HA2 0.227 4.190 3.960 0.005 0.000 0.301 114 G HA3 0.227 4.190 3.960 0.005 0.000 0.301 114 G C -0.440 174.159 174.900 -0.502 0.000 1.339 114 G CA -0.604 43.946 45.100 -0.916 0.000 0.803 114 G HN 0.290 nan 8.290 nan 0.000 0.482 115 F N 0.362 120.325 119.950 0.022 0.000 2.149 115 F HA 0.245 4.775 4.527 0.005 0.000 0.294 115 F C 1.700 177.564 175.800 0.108 0.000 1.095 115 F CA 0.868 58.899 58.000 0.050 0.000 1.276 115 F CB -0.037 38.989 39.000 0.043 0.000 1.023 115 F HN -0.013 nan 8.300 nan 0.000 0.480 116 K N 1.546 122.150 120.400 0.339 0.000 2.285 116 K HA 0.068 4.391 4.320 0.005 0.000 0.286 116 K C 0.793 177.547 176.600 0.256 0.000 1.072 116 K CA -0.220 56.218 56.287 0.252 0.000 0.913 116 K CB 1.308 33.924 32.500 0.193 0.000 1.067 116 K HN -0.023 nan 8.250 nan 0.000 0.479 117 Q N 2.221 122.148 119.800 0.211 0.000 2.135 117 Q HA -0.215 4.128 4.340 0.005 0.000 0.204 117 Q C 1.791 177.869 176.000 0.129 0.000 0.981 117 Q CA 2.406 58.338 55.803 0.215 0.000 0.856 117 Q CB -0.051 28.832 28.738 0.241 0.000 0.902 117 Q HN 0.754 nan 8.270 nan 0.000 0.425 118 S N -0.536 115.219 115.700 0.091 0.000 2.382 118 S HA -0.180 4.293 4.470 0.005 0.000 0.228 118 S C 1.521 176.098 174.600 -0.039 0.000 1.027 118 S CA 1.313 59.533 58.200 0.033 0.000 0.991 118 S CB -0.435 62.787 63.200 0.036 0.000 0.823 118 S HN 0.379 nan 8.310 nan 0.000 0.469 119 D N 2.293 122.652 120.400 -0.067 0.000 2.117 119 D HA 0.056 4.699 4.640 0.005 0.000 0.197 119 D C 2.304 178.304 176.300 -0.500 0.000 0.987 119 D CA 1.406 55.244 54.000 -0.270 0.000 0.829 119 D CB -0.670 39.954 40.800 -0.293 0.000 0.961 119 D HN 0.560 nan 8.370 nan 0.000 0.460 120 A N 0.999 123.582 122.820 -0.394 0.000 1.933 120 A HA -0.211 4.112 4.320 0.005 0.000 0.218 120 A C 2.059 179.536 177.584 -0.179 0.000 1.175 120 A CA 1.501 53.353 52.037 -0.308 0.000 0.628 120 A CB -0.458 18.592 19.000 0.084 0.000 0.814 120 A HN 0.232 nan 8.150 nan 0.000 0.444 121 E N -0.486 119.654 120.200 -0.100 0.000 2.107 121 E HA -0.089 4.264 4.350 0.005 0.000 0.191 121 E C 1.867 178.412 176.600 -0.091 0.000 0.982 121 E CA 1.045 57.408 56.400 -0.062 0.000 0.809 121 E CB -0.245 29.445 29.700 -0.017 0.000 0.756 121 E HN 0.699 nan 8.360 nan 0.000 0.459 122 I N 0.725 121.224 120.570 -0.117 0.000 2.202 122 I HA -0.256 3.917 4.170 0.005 0.000 0.242 122 I C 2.165 178.201 176.117 -0.136 0.000 1.091 122 I CA 0.518 61.751 61.300 -0.112 0.000 1.368 122 I CB -0.144 37.789 38.000 -0.112 0.000 1.058 122 I HN 0.111 nan 8.210 nan 0.000 0.410 123 L N 0.961 122.061 121.223 -0.204 0.000 1.997 123 L HA -0.272 4.071 4.340 0.005 0.000 0.216 123 L C 2.711 179.488 176.870 -0.155 0.000 1.074 123 L CA 2.396 57.110 54.840 -0.209 0.000 0.763 123 L CB -1.482 40.384 42.059 -0.322 0.000 0.890 123 L HN 0.276 nan 8.230 nan 0.000 0.434 124 A N -1.125 121.610 122.820 -0.142 0.000 1.933 124 A HA -0.251 4.072 4.320 0.005 0.000 0.218 124 A C 2.542 180.076 177.584 -0.083 0.000 1.175 124 A CA 1.856 53.828 52.037 -0.108 0.000 0.628 124 A CB -0.559 18.393 19.000 -0.080 0.000 0.814 124 A HN 0.432 nan 8.150 nan 0.000 0.444 125 R N -0.945 119.510 120.500 -0.076 0.000 2.090 125 R HA -0.110 4.233 4.340 0.005 0.000 0.228 125 R C 0.465 176.732 176.300 -0.054 0.000 1.110 125 R CA 1.714 57.779 56.100 -0.058 0.000 0.973 125 R CB -0.055 30.214 30.300 -0.051 0.000 0.869 125 R HN 0.394 nan 8.270 nan 0.000 0.440 126 D N -1.198 119.164 120.400 -0.063 0.000 2.449 126 D HA 0.010 4.653 4.640 0.005 0.000 0.210 126 D C 1.545 177.817 176.300 -0.047 0.000 1.094 126 D CA 0.632 54.601 54.000 -0.051 0.000 0.846 126 D CB 0.771 41.541 40.800 -0.050 0.000 1.003 126 D HN 0.228 nan 8.370 nan 0.000 0.504 127 S N -0.447 115.217 115.700 -0.060 0.000 2.446 127 S HA 0.155 4.628 4.470 0.005 0.000 0.225 127 S C 1.935 176.514 174.600 -0.034 0.000 1.016 127 S CA 0.878 59.048 58.200 -0.050 0.000 0.943 127 S CB -0.018 63.137 63.200 -0.075 0.000 0.786 127 S HN 0.224 nan 8.310 nan 0.000 0.508 128 G N 0.678 109.454 108.800 -0.040 0.000 2.148 128 G HA2 -0.223 3.741 3.960 0.005 0.000 0.254 128 G HA3 -0.223 3.741 3.960 0.005 0.000 0.254 128 G C 0.158 175.042 174.900 -0.027 0.000 0.981 128 G CA 0.587 45.671 45.100 -0.027 0.000 0.670 128 G HN 1.717 nan 8.290 nan 0.000 0.528 129 V N -3.918 115.964 119.914 -0.054 0.000 3.040 129 V HA 0.918 5.041 4.120 0.005 0.000 0.312 129 V C -2.576 173.420 176.094 -0.164 0.000 1.115 129 V CA -2.859 59.398 62.300 -0.072 0.000 0.998 129 V CB 2.110 33.901 31.823 -0.052 0.000 1.042 129 V HN 0.007 nan 8.190 nan 0.000 0.433 130 P HA 0.281 nan 4.420 nan 0.000 0.265 130 P C -0.704 176.127 177.300 -0.782 0.000 1.193 130 P CA 0.180 63.040 63.100 -0.401 0.000 0.765 130 P CB 0.738 32.256 31.700 -0.304 0.000 0.823 131 V N 4.678 124.215 119.914 -0.629 0.000 2.495 131 V HA 0.418 4.541 4.120 0.005 0.000 0.298 131 V C -0.505 175.319 176.094 -0.449 0.000 1.031 131 V CA -0.439 61.527 62.300 -0.556 0.000 0.871 131 V CB 1.455 33.126 31.823 -0.254 0.000 0.988 131 V HN 0.547 nan 8.190 nan 0.000 0.432 132 W N 2.806 124.157 121.300 0.084 0.000 2.532 132 W HA 0.392 5.055 4.660 0.005 0.000 0.321 132 W C -0.037 176.548 176.519 0.110 0.000 1.037 132 W CA -1.194 56.238 57.345 0.145 0.000 1.220 132 W CB 1.351 30.978 29.460 0.279 0.000 1.361 132 W HN 0.514 nan 8.180 nan 0.000 0.468 133 N N 1.397 120.309 118.700 0.352 0.000 2.399 133 N HA 0.133 4.876 4.740 0.005 0.000 0.259 133 N C 1.044 176.713 175.510 0.266 0.000 1.160 133 N CA 0.190 53.400 53.050 0.267 0.000 0.946 133 N CB 1.110 39.763 38.487 0.277 0.000 1.156 133 N HN 0.591 nan 8.380 nan 0.000 0.489 134 G N 2.385 111.243 108.800 0.097 0.000 2.920 134 G HA2 0.254 4.217 3.960 0.005 0.000 0.208 134 G HA3 0.254 4.217 3.960 0.005 0.000 0.208 134 G C -0.072 174.881 174.900 0.088 0.000 1.159 134 G CA 0.197 45.395 45.100 0.162 0.000 0.784 134 G HN 0.635 nan 8.290 nan 0.000 0.535 135 L N 0.201 121.383 121.223 -0.068 0.000 5.509 135 L HA 0.218 4.562 4.340 0.005 0.000 0.238 135 L C -0.395 176.356 176.870 -0.198 0.000 1.157 135 L CA 0.264 54.925 54.840 -0.298 0.000 0.823 135 L CB -0.363 41.364 42.059 -0.553 0.000 1.529 135 L HN 0.264 nan 8.230 nan 0.000 0.295 136 T N -0.495 114.027 114.554 -0.052 0.000 2.883 136 T HA 0.574 4.927 4.350 0.005 0.000 0.284 136 T C 0.466 175.177 174.700 0.019 0.000 1.041 136 T CA -0.050 62.052 62.100 0.003 0.000 1.007 136 T CB 1.349 70.312 68.868 0.158 0.000 1.220 136 T HN 0.508 nan 8.240 nan 0.000 0.552 137 D N 0.077 120.523 120.400 0.076 0.000 2.218 137 D HA -0.040 4.603 4.640 0.005 0.000 0.204 137 D C 1.658 177.933 176.300 -0.042 0.000 0.976 137 D CA 1.198 55.233 54.000 0.059 0.000 0.853 137 D CB 0.158 41.022 40.800 0.106 0.000 0.939 137 D HN 0.700 nan 8.370 nan 0.000 0.481 138 E N -1.637 118.518 120.200 -0.076 0.000 2.201 138 E HA 0.059 4.412 4.350 0.005 0.000 0.193 138 E C 0.015 176.250 176.600 -0.610 0.000 0.957 138 E CA 0.257 56.433 56.400 -0.373 0.000 0.858 138 E CB 0.550 30.040 29.700 -0.349 0.000 0.816 138 E HN 0.192 nan 8.360 nan 0.000 0.475 139 W N -0.890 120.464 121.300 0.090 0.000 3.107 139 W HA 0.329 4.992 4.660 0.005 0.000 0.331 139 W C -0.363 176.250 176.519 0.156 0.000 1.204 139 W CA -0.762 56.656 57.345 0.122 0.000 1.184 139 W CB 1.227 30.768 29.460 0.135 0.000 1.421 139 W HN -0.069 nan 8.180 nan 0.000 0.544 140 H N 2.946 122.227 119.070 0.350 0.000 2.439 140 H HA 0.258 4.817 4.556 0.006 0.000 0.228 140 H C -1.874 173.581 175.328 0.212 0.000 1.423 140 H CA -2.775 53.412 56.048 0.231 0.000 1.386 140 H CB 0.709 30.567 29.762 0.160 0.000 1.641 140 H HN 0.034 nan 8.280 nan 0.000 0.508 141 P HA -0.152 nan 4.420 nan 0.000 0.218 141 P C 1.492 178.846 177.300 0.089 0.000 1.149 141 P CA 1.500 64.710 63.100 0.182 0.000 0.817 141 P CB 0.219 32.006 31.700 0.145 0.000 0.785 142 T N -2.431 112.197 114.554 0.123 0.000 2.777 142 T HA -0.192 4.161 4.350 0.005 0.000 0.266 142 T C 2.148 176.784 174.700 -0.107 0.000 1.040 142 T CA 1.308 63.413 62.100 0.008 0.000 1.141 142 T CB -1.010 67.902 68.868 0.073 0.000 0.868 142 T HN -0.004 nan 8.240 nan 0.000 0.444 143 Q N 0.454 120.072 119.800 -0.303 0.000 2.084 143 Q HA -0.029 4.314 4.340 0.005 0.000 0.202 143 Q C 2.284 178.216 176.000 -0.112 0.000 0.978 143 Q CA 1.581 57.181 55.803 -0.339 0.000 0.844 143 Q CB -0.510 27.776 28.738 -0.754 0.000 0.898 143 Q HN 0.424 nan 8.270 nan 0.000 0.426 144 M N -0.468 119.115 119.600 -0.028 0.000 2.117 144 M HA -0.129 4.355 4.480 0.005 0.000 0.262 144 M C 2.147 178.557 176.300 0.182 0.000 1.065 144 M CA 1.304 56.690 55.300 0.142 0.000 1.114 144 M CB -1.037 31.678 32.600 0.191 0.000 1.361 144 M HN 0.290 nan 8.290 nan 0.000 0.408 145 L N -0.205 121.055 121.223 0.062 0.000 2.012 145 L HA -0.199 4.144 4.340 0.005 0.000 0.210 145 L C 2.769 179.658 176.870 0.032 0.000 1.073 145 L CA 1.353 56.214 54.840 0.035 0.000 0.748 145 L CB -0.951 41.075 42.059 -0.055 0.000 0.891 145 L HN 0.280 nan 8.230 nan 0.000 0.431 146 A N -0.119 122.690 122.820 -0.019 0.000 1.883 146 A HA -0.257 4.066 4.320 0.005 0.000 0.217 146 A C 1.935 179.504 177.584 -0.025 0.000 1.186 146 A CA 2.180 54.197 52.037 -0.034 0.000 0.624 146 A CB -0.586 18.377 19.000 -0.062 0.000 0.822 146 A HN 0.388 nan 8.150 nan 0.000 0.444 147 D N -0.927 119.453 120.400 -0.033 0.000 2.097 147 D HA -0.094 4.549 4.640 0.005 0.000 0.197 147 D C 1.605 177.774 176.300 -0.219 0.000 0.984 147 D CA 1.193 55.118 54.000 -0.124 0.000 0.826 147 D CB -0.440 40.267 40.800 -0.155 0.000 0.973 147 D HN 0.519 nan 8.370 nan 0.000 0.460 148 F N 0.458 120.425 119.950 0.028 0.000 2.367 148 F HA 0.062 4.591 4.527 0.004 0.000 0.298 148 F C 2.456 178.269 175.800 0.023 0.000 1.094 148 F CA 0.266 58.285 58.000 0.031 0.000 1.409 148 F CB -0.270 38.739 39.000 0.015 0.000 1.064 148 F HN -0.124 nan 8.300 nan 0.000 0.528 149 M N -0.155 119.522 119.600 0.127 0.000 2.108 149 M HA -0.223 4.260 4.480 0.005 0.000 0.261 149 M C 1.930 178.243 176.300 0.021 0.000 1.066 149 M CA 1.922 57.255 55.300 0.055 0.000 1.107 149 M CB -0.363 32.244 32.600 0.013 0.000 1.356 149 M HN 0.056 nan 8.290 nan 0.000 0.406 150 T N 0.245 114.795 114.554 -0.007 0.000 2.777 150 T HA -0.092 4.261 4.350 0.005 0.000 0.266 150 T C 1.760 176.450 174.700 -0.016 0.000 1.040 150 T CA 1.567 63.643 62.100 -0.040 0.000 1.141 150 T CB -0.419 68.403 68.868 -0.077 0.000 0.868 150 T HN 0.264 nan 8.240 nan 0.000 0.444 151 V N 1.743 121.676 119.914 0.032 0.000 2.255 151 V HA -0.212 3.912 4.120 0.005 0.000 0.247 151 V C 2.480 178.709 176.094 0.224 0.000 1.051 151 V CA 1.845 64.251 62.300 0.178 0.000 1.018 151 V CB -0.570 31.365 31.823 0.186 0.000 0.641 151 V HN 0.419 nan 8.190 nan 0.000 0.445 152 K N -0.042 120.457 120.400 0.166 0.000 2.147 152 K HA -0.248 4.076 4.320 0.005 0.000 0.205 152 K C 2.200 178.832 176.600 0.053 0.000 1.049 152 K CA 1.779 58.146 56.287 0.133 0.000 0.936 152 K CB -0.124 32.440 32.500 0.107 0.000 0.722 152 K HN 0.596 nan 8.250 nan 0.000 0.446 153 E N 0.162 120.363 120.200 0.002 0.000 2.110 153 E HA -0.185 4.168 4.350 0.005 0.000 0.193 153 E C 1.510 178.047 176.600 -0.106 0.000 0.988 153 E CA 1.143 57.511 56.400 -0.054 0.000 0.804 153 E CB 0.132 29.790 29.700 -0.071 0.000 0.745 153 E HN 0.368 nan 8.360 nan 0.000 0.458 154 N N -1.016 117.573 118.700 -0.184 0.000 2.290 154 N HA -0.037 4.706 4.740 0.005 0.000 0.179 154 N C 1.165 176.386 175.510 -0.482 0.000 1.016 154 N CA 0.891 53.691 53.050 -0.416 0.000 0.871 154 N CB 0.125 38.207 38.487 -0.675 0.000 0.987 154 N HN 0.200 nan 8.380 nan 0.000 0.431 155 F N -0.751 119.204 119.950 0.008 0.000 2.712 155 F HA 0.302 4.833 4.527 0.007 0.000 0.297 155 F C 1.779 177.588 175.800 0.015 0.000 1.114 155 F CA 0.244 58.252 58.000 0.014 0.000 1.305 155 F CB 0.588 39.601 39.000 0.021 0.000 1.086 155 F HN 0.026 nan 8.300 nan 0.000 0.599 156 G N 0.383 109.283 108.800 0.166 0.000 2.199 156 G HA2 -0.247 3.716 3.960 0.005 0.000 0.254 156 G HA3 -0.247 3.716 3.960 0.005 0.000 0.254 156 G C 0.200 175.157 174.900 0.095 0.000 0.982 156 G CA 0.141 45.300 45.100 0.098 0.000 0.632 156 G HN 0.197 nan 8.290 nan 0.000 0.529 157 K N -0.200 120.273 120.400 0.122 0.000 2.575 157 K HA 0.323 4.646 4.320 0.005 0.000 0.271 157 K C 0.951 177.601 176.600 0.083 0.000 1.013 157 K CA -0.553 55.784 56.287 0.084 0.000 0.939 157 K CB 0.694 33.230 32.500 0.062 0.000 1.328 157 K HN 0.059 nan 8.250 nan 0.000 0.450 158 L N 1.547 122.817 121.223 0.078 0.000 2.131 158 L HA -0.041 4.302 4.340 0.005 0.000 0.206 158 L C 0.546 177.438 176.870 0.037 0.000 1.087 158 L CA 0.873 55.763 54.840 0.083 0.000 0.767 158 L CB -0.014 42.103 42.059 0.095 0.000 0.917 158 L HN 0.478 nan 8.230 nan 0.000 0.441 159 Q N 0.273 120.085 119.800 0.020 0.000 2.271 159 Q HA 0.308 4.652 4.340 0.005 0.000 0.273 159 Q C 1.029 177.027 176.000 -0.003 0.000 1.051 159 Q CA 1.017 56.824 55.803 0.006 0.000 0.901 159 Q CB 0.569 29.311 28.738 0.006 0.000 1.174 159 Q HN 0.348 nan 8.270 nan 0.000 0.385 160 G N 1.759 110.554 108.800 -0.008 0.000 2.176 160 G HA2 -0.268 3.695 3.960 0.005 0.000 0.253 160 G HA3 -0.268 3.695 3.960 0.005 0.000 0.253 160 G C 0.017 174.887 174.900 -0.049 0.000 0.979 160 G CA -0.283 44.806 45.100 -0.018 0.000 0.641 160 G HN 0.462 nan 8.290 nan 0.000 0.530 161 L N 0.855 122.037 121.223 -0.068 0.000 2.472 161 L HA 0.523 4.867 4.340 0.005 0.000 0.260 161 L C 0.624 177.421 176.870 -0.121 0.000 1.209 161 L CA 0.146 54.898 54.840 -0.146 0.000 0.817 161 L CB 0.872 42.812 42.059 -0.198 0.000 1.106 161 L HN 0.137 nan 8.230 nan 0.000 0.479 162 T N 2.777 117.221 114.554 -0.183 0.000 2.786 162 T HA 0.478 4.831 4.350 0.005 0.000 0.283 162 T C -0.607 173.981 174.700 -0.187 0.000 0.992 162 T CA -0.371 61.607 62.100 -0.203 0.000 0.954 162 T CB 1.377 70.078 68.868 -0.280 0.000 0.934 162 T HN 0.315 nan 8.240 nan 0.000 0.440 163 L N 3.368 124.514 121.223 -0.128 0.000 2.313 163 L HA 0.630 4.974 4.340 0.005 0.000 0.283 163 L C -0.602 176.235 176.870 -0.055 0.000 1.013 163 L CA -0.305 54.500 54.840 -0.058 0.000 0.816 163 L CB 1.355 43.422 42.059 0.013 0.000 1.236 163 L HN 0.560 nan 8.230 nan 0.000 0.419 164 T N 5.171 119.719 114.554 -0.011 0.000 2.772 164 T HA 0.324 4.677 4.350 0.005 0.000 0.288 164 T C -0.751 174.040 174.700 0.152 0.000 0.994 164 T CA -0.080 62.059 62.100 0.065 0.000 0.951 164 T CB 0.571 69.468 68.868 0.048 0.000 0.933 164 T HN 0.368 nan 8.240 nan 0.000 0.447 165 F N 4.291 124.262 119.950 0.036 0.000 2.411 165 F HA 0.679 5.209 4.527 0.005 0.000 0.350 165 F C -0.168 175.687 175.800 0.091 0.000 1.114 165 F CA -0.996 57.031 58.000 0.044 0.000 1.135 165 F CB 0.821 39.780 39.000 -0.068 0.000 1.120 165 F HN 0.430 nan 8.300 nan 0.000 0.495 166 M N 6.133 125.425 119.600 -0.513 0.000 2.383 166 M HA 0.634 5.117 4.480 0.005 0.000 0.325 166 M C 0.087 176.160 176.300 -0.379 0.000 1.092 166 M CA 0.357 55.519 55.300 -0.229 0.000 0.961 166 M CB 1.462 34.071 32.600 0.014 0.000 1.672 166 M HN 0.904 nan 8.290 nan 0.000 0.438 167 G N 2.512 111.287 108.800 -0.041 0.000 2.436 167 G HA2 -0.171 3.792 3.960 0.005 0.000 0.205 167 G HA3 -0.171 3.792 3.960 0.005 0.000 0.205 167 G C -1.247 173.730 174.900 0.127 0.000 1.188 167 G CA -0.269 44.877 45.100 0.077 0.000 1.267 167 G HN 0.657 nan 8.290 nan 0.000 0.536 168 D N 2.259 122.859 120.400 0.334 0.000 2.402 168 D HA 0.487 5.130 4.640 0.005 0.000 0.235 168 D C 1.494 177.965 176.300 0.286 0.000 1.226 168 D CA 0.752 54.898 54.000 0.243 0.000 0.918 168 D CB 0.328 41.254 40.800 0.210 0.000 1.043 168 D HN 0.843 nan 8.370 nan 0.000 0.506 169 G N 3.274 112.178 108.800 0.173 0.000 3.061 169 G HA2 -0.132 3.831 3.960 0.005 0.000 0.208 169 G HA3 -0.132 3.831 3.960 0.005 0.000 0.208 169 G C 1.294 176.171 174.900 -0.038 0.000 1.175 169 G CA -0.144 44.990 45.100 0.058 0.000 0.812 169 G HN 0.443 nan 8.290 nan 0.000 0.523 170 R N -0.259 120.230 120.500 -0.019 0.000 2.446 170 R HA 0.080 4.423 4.340 0.005 0.000 0.254 170 R C 0.594 176.862 176.300 -0.054 0.000 0.918 170 R CA -0.239 55.841 56.100 -0.034 0.000 1.069 170 R CB 0.161 30.459 30.300 -0.004 0.000 1.194 170 R HN 0.449 nan 8.270 nan 0.000 0.534 171 N N 0.619 119.288 118.700 -0.051 0.000 2.399 171 N HA -0.113 4.630 4.740 0.005 0.000 0.250 171 N C 0.506 175.957 175.510 -0.098 0.000 1.272 171 N CA 0.081 53.110 53.050 -0.034 0.000 0.928 171 N CB 0.334 38.851 38.487 0.049 0.000 1.158 171 N HN 0.015 nan 8.380 nan 0.000 0.463 172 N N 0.668 119.338 118.700 -0.050 0.000 2.457 172 N HA -0.106 4.637 4.740 0.005 0.000 0.180 172 N C 0.843 176.321 175.510 -0.053 0.000 1.050 172 N CA 0.594 53.604 53.050 -0.066 0.000 0.906 172 N CB -0.399 38.058 38.487 -0.050 0.000 0.968 172 N HN 0.332 nan 8.380 nan 0.000 0.445 173 V N 1.462 121.345 119.914 -0.051 0.000 2.379 173 V HA -0.093 4.030 4.120 0.005 0.000 0.245 173 V C 2.889 178.772 176.094 -0.352 0.000 1.044 173 V CA 1.698 63.943 62.300 -0.092 0.000 1.036 173 V CB -1.065 30.769 31.823 0.018 0.000 0.664 173 V HN 0.476 nan 8.190 nan 0.000 0.453 174 A N 0.599 123.028 122.820 -0.651 0.000 1.902 174 A HA -0.239 4.084 4.320 0.005 0.000 0.217 174 A C 2.070 179.416 177.584 -0.396 0.000 1.181 174 A CA 2.062 53.567 52.037 -0.887 0.000 0.623 174 A CB -0.692 17.576 19.000 -1.220 0.000 0.818 174 A HN 0.596 nan 8.150 nan 0.000 0.443 175 N N 0.358 118.902 118.700 -0.259 0.000 2.069 175 N HA -0.109 4.634 4.740 0.005 0.000 0.191 175 N C 1.956 177.432 175.510 -0.057 0.000 1.031 175 N CA 1.696 54.656 53.050 -0.150 0.000 0.852 175 N CB -0.603 37.781 38.487 -0.172 0.000 1.018 175 N HN 0.425 nan 8.380 nan 0.000 0.423 176 S N 0.912 116.601 115.700 -0.018 0.000 2.383 176 S HA 0.065 4.539 4.470 0.005 0.000 0.227 176 S C 2.107 176.774 174.600 0.111 0.000 1.026 176 S CA 0.469 58.750 58.200 0.136 0.000 0.981 176 S CB -0.121 63.188 63.200 0.182 0.000 0.818 176 S HN 0.231 nan 8.310 nan 0.000 0.472 177 L N 0.520 121.738 121.223 -0.009 0.000 2.056 177 L HA -0.090 4.253 4.340 0.005 0.000 0.207 177 L C 2.348 179.272 176.870 0.090 0.000 1.078 177 L CA 0.787 55.648 54.840 0.034 0.000 0.749 177 L CB -0.433 41.504 42.059 -0.204 0.000 0.901 177 L HN 0.292 nan 8.230 nan 0.000 0.433 178 L N -0.590 120.642 121.223 0.015 0.000 2.017 178 L HA -0.186 4.158 4.340 0.005 0.000 0.208 178 L C 2.359 179.284 176.870 0.091 0.000 1.073 178 L CA 1.696 56.561 54.840 0.042 0.000 0.745 178 L CB -0.334 41.724 42.059 -0.002 0.000 0.894 178 L HN -0.077 nan 8.230 nan 0.000 0.432 179 V N -0.940 119.051 119.914 0.129 0.000 2.307 179 V HA -0.275 3.848 4.120 0.005 0.000 0.245 179 V C 2.425 178.561 176.094 0.069 0.000 1.045 179 V CA 2.251 64.670 62.300 0.198 0.000 1.024 179 V CB -1.023 31.017 31.823 0.362 0.000 0.651 179 V HN 0.547 nan 8.190 nan 0.000 0.449 180 T N 0.254 114.832 114.554 0.040 0.000 2.821 180 T HA -0.064 4.289 4.350 0.005 0.000 0.267 180 T C 1.931 176.438 174.700 -0.322 0.000 1.046 180 T CA 1.373 63.391 62.100 -0.137 0.000 1.139 180 T CB -0.604 68.227 68.868 -0.063 0.000 0.871 180 T HN 0.605 nan 8.240 nan 0.000 0.454 181 G N 1.292 110.005 108.800 -0.146 0.000 2.418 181 G HA2 -0.073 3.890 3.960 0.005 0.000 0.217 181 G HA3 -0.073 3.890 3.960 0.005 0.000 0.217 181 G C 1.840 176.693 174.900 -0.079 0.000 1.158 181 G CA 0.903 45.937 45.100 -0.110 0.000 0.771 181 G HN 0.571 nan 8.290 nan 0.000 0.545 182 A N 0.813 123.629 122.820 -0.006 0.000 1.908 182 A HA -0.005 4.319 4.320 0.005 0.000 0.218 182 A C 2.402 179.990 177.584 0.006 0.000 1.181 182 A CA 1.444 53.509 52.037 0.047 0.000 0.627 182 A CB -0.385 18.704 19.000 0.149 0.000 0.818 182 A HN 0.384 nan 8.150 nan 0.000 0.445 183 I N -0.564 119.940 120.570 -0.109 0.000 2.286 183 I HA -0.217 3.956 4.170 0.005 0.000 0.248 183 I C 2.004 178.029 176.117 -0.152 0.000 1.115 183 I CA 1.061 62.239 61.300 -0.202 0.000 1.392 183 I CB -0.183 37.572 38.000 -0.407 0.000 1.065 183 I HN 0.244 nan 8.210 nan 0.000 0.418 184 L N 0.192 121.292 121.223 -0.206 0.000 2.554 184 L HA 0.161 4.504 4.340 0.005 0.000 0.226 184 L C 1.483 178.292 176.870 -0.103 0.000 1.137 184 L CA 0.551 55.274 54.840 -0.195 0.000 0.863 184 L CB -0.355 41.483 42.059 -0.369 0.000 0.985 184 L HN 0.510 nan 8.230 nan 0.000 0.451 185 G N 0.397 109.158 108.800 -0.065 0.000 2.137 185 G HA2 -0.234 3.729 3.960 0.005 0.000 0.237 185 G HA3 -0.234 3.729 3.960 0.005 0.000 0.237 185 G C 0.069 174.963 174.900 -0.010 0.000 1.002 185 G CA 0.039 45.127 45.100 -0.021 0.000 0.702 185 G HN 0.110 nan 8.290 nan 0.000 0.515 186 V N 1.477 121.384 119.914 -0.013 0.000 2.439 186 V HA 0.338 4.462 4.120 0.005 0.000 0.282 186 V C 0.527 176.645 176.094 0.040 0.000 1.039 186 V CA -1.315 61.004 62.300 0.031 0.000 0.913 186 V CB 1.373 33.269 31.823 0.121 0.000 0.983 186 V HN 0.362 nan 8.190 nan 0.000 0.460 187 N N 4.899 123.614 118.700 0.025 0.000 2.458 187 N HA 0.207 4.950 4.740 0.005 0.000 0.258 187 N C -0.662 174.870 175.510 0.036 0.000 1.219 187 N CA 0.003 53.077 53.050 0.041 0.000 0.902 187 N CB 0.913 39.415 38.487 0.025 0.000 1.076 187 N HN 0.388 nan 8.380 nan 0.000 0.455 188 I N 2.416 123.055 120.570 0.115 0.000 2.436 188 I HA 0.209 4.383 4.170 0.005 0.000 0.289 188 I C 0.126 176.414 176.117 0.286 0.000 1.010 188 I CA -0.495 60.880 61.300 0.125 0.000 1.098 188 I CB 0.969 39.032 38.000 0.105 0.000 1.266 188 I HN 0.340 nan 8.210 nan 0.000 0.434 189 H N 5.981 125.072 119.070 0.035 0.000 2.476 189 H HA 0.505 5.063 4.556 0.004 0.000 0.328 189 H C -0.553 174.805 175.328 0.051 0.000 1.073 189 H CA -0.990 55.072 56.048 0.024 0.000 1.229 189 H CB 2.491 32.270 29.762 0.028 0.000 1.432 189 H HN 0.277 nan 8.280 nan 0.000 0.477 190 I N 4.516 125.158 120.570 0.119 0.000 2.328 190 I HA 0.094 4.267 4.170 0.005 0.000 0.287 190 I C -0.053 176.095 176.117 0.050 0.000 1.012 190 I CA -0.620 60.739 61.300 0.099 0.000 1.195 190 I CB 1.194 39.191 38.000 -0.005 0.000 1.350 190 I HN 0.370 nan 8.210 nan 0.000 0.464 191 V N 6.366 126.357 119.914 0.128 0.000 2.257 191 V HA 0.733 4.856 4.120 0.005 0.000 0.269 191 V C 0.426 176.489 176.094 -0.051 0.000 1.040 191 V CA -0.361 62.004 62.300 0.108 0.000 0.813 191 V CB 0.847 32.790 31.823 0.199 0.000 1.065 191 V HN 0.861 nan 8.190 nan 0.000 0.457 192 A N 6.964 129.697 122.820 -0.146 0.000 2.527 192 A HA 1.027 5.350 4.320 0.005 0.000 0.293 192 A C -3.005 174.275 177.584 -0.507 0.000 1.117 192 A CA -1.970 49.819 52.037 -0.412 0.000 0.723 192 A CB 2.055 21.067 19.000 0.020 0.000 1.313 192 A HN 0.465 nan 8.150 nan 0.000 0.411 193 P HA 0.073 nan 4.420 nan 0.000 0.269 193 P C 0.336 177.383 177.300 -0.420 0.000 1.215 193 P CA 0.033 62.944 63.100 -0.316 0.000 0.780 193 P CB 0.698 32.267 31.700 -0.219 0.000 0.898 194 K N 1.982 121.976 120.400 -0.677 0.000 2.074 194 K HA -0.210 4.113 4.320 0.005 0.000 0.209 194 K C 1.998 178.161 176.600 -0.728 0.000 1.048 194 K CA 2.097 57.603 56.287 -1.302 0.000 0.926 194 K CB -0.650 31.361 32.500 -0.815 0.000 0.713 194 K HN 0.501 nan 8.250 nan 0.000 0.444 195 A N 0.784 123.379 122.820 -0.374 0.000 2.024 195 A HA -0.133 4.191 4.320 0.005 0.000 0.220 195 A C 1.696 179.197 177.584 -0.137 0.000 1.164 195 A CA 1.321 53.234 52.037 -0.207 0.000 0.643 195 A CB -0.264 18.647 19.000 -0.147 0.000 0.806 195 A HN 0.261 nan 8.150 nan 0.000 0.451 196 L N -1.373 119.771 121.223 -0.132 0.000 2.910 196 L HA 0.307 4.650 4.340 0.005 0.000 0.252 196 L C -0.126 176.815 176.870 0.119 0.000 1.195 196 L CA -0.619 54.206 54.840 -0.025 0.000 1.003 196 L CB -0.113 41.916 42.059 -0.050 0.000 1.328 196 L HN 0.271 nan 8.230 nan 0.000 0.540 197 F N 2.786 122.691 119.950 -0.074 0.000 2.595 197 F HA 0.059 4.590 4.527 0.006 0.000 0.359 197 F C -1.274 174.494 175.800 -0.053 0.000 1.147 197 F CA -1.975 55.989 58.000 -0.059 0.000 1.341 197 F CB 0.370 39.341 39.000 -0.048 0.000 1.104 197 F HN -0.072 nan 8.300 nan 0.000 0.603 198 P HA -0.030 nan 4.420 nan 0.000 0.268 198 P C -0.385 176.939 177.300 0.039 0.000 1.208 198 P CA -0.191 62.920 63.100 0.019 0.000 0.777 198 P CB 0.278 31.955 31.700 -0.038 0.000 0.875 199 T N -1.409 113.151 114.554 0.010 0.000 2.795 199 T HA 0.019 4.372 4.350 0.005 0.000 0.314 199 T C 1.238 175.943 174.700 0.008 0.000 1.069 199 T CA -0.156 61.950 62.100 0.010 0.000 1.071 199 T CB 0.240 69.101 68.868 -0.011 0.000 0.988 199 T HN 0.391 nan 8.240 nan 0.000 0.543 200 E N 0.229 120.435 120.200 0.011 0.000 2.118 200 E HA -0.202 4.151 4.350 0.005 0.000 0.195 200 E C 2.107 178.705 176.600 -0.003 0.000 0.992 200 E CA 1.420 57.823 56.400 0.006 0.000 0.804 200 E CB -0.078 29.626 29.700 0.007 0.000 0.741 200 E HN 0.909 nan 8.360 nan 0.000 0.458 201 E N 0.220 120.417 120.200 -0.006 0.000 2.085 201 E HA -0.181 4.173 4.350 0.005 0.000 0.194 201 E C 1.834 178.431 176.600 -0.004 0.000 0.994 201 E CA 1.671 58.067 56.400 -0.006 0.000 0.801 201 E CB 0.126 29.819 29.700 -0.011 0.000 0.743 201 E HN 0.126 nan 8.360 nan 0.000 0.453 202 T N 0.855 115.400 114.554 -0.016 0.000 2.737 202 T HA -0.143 4.211 4.350 0.005 0.000 0.265 202 T C 1.830 176.537 174.700 0.011 0.000 1.038 202 T CA 1.305 63.397 62.100 -0.014 0.000 1.144 202 T CB -0.180 68.658 68.868 -0.050 0.000 0.866 202 T HN 0.265 nan 8.240 nan 0.000 0.434 203 Q N 0.849 120.647 119.800 -0.003 0.000 2.124 203 Q HA -0.100 4.244 4.340 0.005 0.000 0.202 203 Q C 2.276 178.276 176.000 0.000 0.000 0.977 203 Q CA 1.012 56.812 55.803 -0.005 0.000 0.850 203 Q CB -0.230 28.496 28.738 -0.019 0.000 0.901 203 Q HN 0.417 nan 8.270 nan 0.000 0.429 204 N N 0.835 119.532 118.700 -0.006 0.000 2.142 204 N HA -0.091 4.652 4.740 0.005 0.000 0.186 204 N C 1.783 177.269 175.510 -0.040 0.000 1.023 204 N CA 0.969 54.006 53.050 -0.022 0.000 0.852 204 N CB -0.173 38.300 38.487 -0.024 0.000 0.998 204 N HN 0.233 nan 8.380 nan 0.000 0.424 205 I N 0.896 121.464 120.570 -0.004 0.000 2.179 205 I HA -0.244 3.929 4.170 0.005 0.000 0.242 205 I C 2.244 178.391 176.117 0.051 0.000 1.088 205 I CA 1.102 62.403 61.300 0.002 0.000 1.357 205 I CB -0.248 37.854 38.000 0.170 0.000 1.051 205 I HN 0.070 nan 8.210 nan 0.000 0.409 206 A N 0.703 123.603 122.820 0.133 0.000 1.898 206 A HA -0.202 4.121 4.320 0.005 0.000 0.216 206 A C 2.313 179.961 177.584 0.106 0.000 1.181 206 A CA 1.497 53.644 52.037 0.184 0.000 0.620 206 A CB -0.428 18.646 19.000 0.123 0.000 0.819 206 A HN 0.302 nan 8.150 nan 0.000 0.442 207 K N -0.679 119.737 120.400 0.028 0.000 2.063 207 K HA -0.124 4.200 4.320 0.005 0.000 0.208 207 K C 2.150 178.731 176.600 -0.032 0.000 1.048 207 K CA 1.129 57.416 56.287 0.001 0.000 0.928 207 K CB -0.519 31.971 32.500 -0.018 0.000 0.713 207 K HN 0.472 nan 8.250 nan 0.000 0.442 208 G N 1.189 109.919 108.800 -0.117 0.000 2.446 208 G HA2 -0.243 3.720 3.960 0.005 0.000 0.217 208 G HA3 -0.243 3.720 3.960 0.005 0.000 0.217 208 G C 1.250 176.040 174.900 -0.183 0.000 1.168 208 G CA 0.807 45.774 45.100 -0.220 0.000 0.771 208 G HN 0.125 nan 8.290 nan 0.000 0.551 209 F N 1.649 121.606 119.950 0.012 0.000 2.186 209 F HA 0.170 4.700 4.527 0.004 0.000 0.299 209 F C 3.003 178.802 175.800 -0.001 0.000 1.090 209 F CA 0.524 58.526 58.000 0.005 0.000 1.307 209 F CB -0.671 38.334 39.000 0.009 0.000 1.019 209 F HN 0.244 nan 8.300 nan 0.000 0.489 210 A N 0.431 123.354 122.820 0.172 0.000 1.972 210 A HA -0.205 4.118 4.320 0.005 0.000 0.219 210 A C 2.161 179.781 177.584 0.061 0.000 1.169 210 A CA 1.654 53.750 52.037 0.098 0.000 0.635 210 A CB -0.921 18.123 19.000 0.073 0.000 0.810 210 A HN 0.561 nan 8.150 nan 0.000 0.446 211 E N 0.038 120.263 120.200 0.042 0.000 2.274 211 E HA -0.159 4.194 4.350 0.005 0.000 0.194 211 E C 1.566 178.183 176.600 0.027 0.000 0.996 211 E CA 1.246 57.659 56.400 0.021 0.000 0.840 211 E CB -0.192 29.508 29.700 0.000 0.000 0.772 211 E HN 0.598 nan 8.360 nan 0.000 0.491 212 K N 0.613 121.042 120.400 0.047 0.000 2.323 212 K HA 0.032 4.355 4.320 0.005 0.000 0.197 212 K C 2.217 178.846 176.600 0.048 0.000 1.043 212 K CA 0.981 57.298 56.287 0.049 0.000 0.997 212 K CB 0.355 32.897 32.500 0.070 0.000 0.807 212 K HN 0.175 nan 8.250 nan 0.000 0.497 213 S N -0.824 114.908 115.700 0.055 0.000 2.492 213 S HA 0.125 4.598 4.470 0.005 0.000 0.218 213 S C 1.465 176.081 174.600 0.026 0.000 1.016 213 S CA 0.447 58.668 58.200 0.036 0.000 0.916 213 S CB 0.512 63.731 63.200 0.033 0.000 0.791 213 S HN 0.335 nan 8.310 nan 0.000 0.513 214 G N 1.239 110.057 108.800 0.029 0.000 2.143 214 G HA2 -0.077 3.886 3.960 0.005 0.000 0.249 214 G HA3 -0.077 3.886 3.960 0.005 0.000 0.249 214 G C 0.236 175.152 174.900 0.026 0.000 0.981 214 G CA -0.029 45.085 45.100 0.023 0.000 0.665 214 G HN 1.298 nan 8.290 nan 0.000 0.528 215 A N 0.017 122.856 122.820 0.032 0.000 2.477 215 A HA 0.584 4.907 4.320 0.005 0.000 0.246 215 A C 0.643 178.253 177.584 0.044 0.000 1.078 215 A CA 0.459 52.519 52.037 0.037 0.000 0.770 215 A CB 0.316 19.340 19.000 0.041 0.000 1.011 215 A HN 0.483 nan 8.150 nan 0.000 0.494 216 K N 1.910 122.343 120.400 0.055 0.000 2.183 216 K HA 0.574 4.897 4.320 0.005 0.000 0.274 216 K C -1.198 175.454 176.600 0.088 0.000 1.009 216 K CA -0.012 56.312 56.287 0.061 0.000 0.888 216 K CB 1.248 33.791 32.500 0.071 0.000 1.078 216 K HN 0.589 nan 8.250 nan 0.000 0.459 217 L N 2.943 124.196 121.223 0.050 0.000 2.349 217 L HA 0.472 4.815 4.340 0.005 0.000 0.278 217 L C -0.820 176.031 176.870 -0.031 0.000 0.996 217 L CA -1.198 53.669 54.840 0.046 0.000 0.825 217 L CB 1.727 43.802 42.059 0.026 0.000 1.243 217 L HN 0.276 nan 8.230 nan 0.000 0.412 218 V N 4.530 124.400 119.914 -0.074 0.000 2.448 218 V HA 0.464 4.587 4.120 0.005 0.000 0.295 218 V C -0.304 175.672 176.094 -0.197 0.000 1.025 218 V CA -0.350 61.819 62.300 -0.217 0.000 0.859 218 V CB 2.174 33.691 31.823 -0.511 0.000 0.988 218 V HN 0.470 nan 8.190 nan 0.000 0.431 219 I N 4.358 124.768 120.570 -0.266 0.000 2.382 219 I HA 0.612 4.785 4.170 0.005 0.000 0.285 219 I C 0.095 175.855 176.117 -0.594 0.000 1.007 219 I CA 0.373 61.395 61.300 -0.463 0.000 1.142 219 I CB 1.876 39.545 38.000 -0.553 0.000 1.289 219 I HN 0.689 nan 8.210 nan 0.000 0.453 220 T N 2.666 116.953 114.554 -0.445 0.000 2.894 220 T HA 0.344 4.697 4.350 0.005 0.000 0.309 220 T C -0.315 174.512 174.700 0.211 0.000 1.208 220 T CA -0.587 61.456 62.100 -0.095 0.000 1.016 220 T CB 1.209 70.062 68.868 -0.025 0.000 1.192 220 T HN 0.648 nan 8.240 nan 0.000 0.491 221 D N 1.308 121.953 120.400 0.408 0.000 2.369 221 D HA 0.180 4.823 4.640 0.005 0.000 0.211 221 D C 0.067 176.585 176.300 0.363 0.000 1.077 221 D CA -0.192 54.052 54.000 0.406 0.000 0.842 221 D CB 0.092 41.075 40.800 0.306 0.000 0.947 221 D HN 0.492 nan 8.370 nan 0.000 0.509 222 D N 0.318 120.857 120.400 0.231 0.000 2.359 222 D HA 0.166 4.810 4.640 0.005 0.000 0.230 222 D C 1.524 177.908 176.300 0.140 0.000 1.118 222 D CA -0.453 53.636 54.000 0.147 0.000 0.844 222 D CB 0.957 41.810 40.800 0.088 0.000 1.059 222 D HN -0.127 nan 8.370 nan 0.000 0.493 223 L N 2.729 124.020 121.223 0.113 0.000 2.013 223 L HA -0.183 4.160 4.340 0.005 0.000 0.212 223 L C 1.278 178.191 176.870 0.073 0.000 1.073 223 L CA 1.501 56.397 54.840 0.093 0.000 0.753 223 L CB -0.431 41.635 42.059 0.011 0.000 0.890 223 L HN 0.531 nan 8.230 nan 0.000 0.432 224 D N -0.606 119.822 120.400 0.047 0.000 2.117 224 D HA -0.177 4.466 4.640 0.005 0.000 0.198 224 D C 2.183 178.510 176.300 0.045 0.000 0.982 224 D CA 0.800 54.823 54.000 0.038 0.000 0.828 224 D CB -0.003 40.811 40.800 0.023 0.000 0.967 224 D HN 0.276 nan 8.370 nan 0.000 0.464 225 E N 0.333 120.558 120.200 0.041 0.000 2.051 225 E HA -0.136 4.217 4.350 0.005 0.000 0.192 225 E C 2.275 178.894 176.600 0.033 0.000 0.991 225 E CA 1.192 57.606 56.400 0.024 0.000 0.799 225 E CB -0.231 29.474 29.700 0.008 0.000 0.748 225 E HN 0.333 nan 8.360 nan 0.000 0.449 226 G N 0.984 109.822 108.800 0.065 0.000 2.418 226 G HA2 -0.219 3.744 3.960 0.005 0.000 0.217 226 G HA3 -0.219 3.744 3.960 0.005 0.000 0.217 226 G C 1.614 176.663 174.900 0.247 0.000 1.158 226 G CA 0.481 45.653 45.100 0.120 0.000 0.771 226 G HN 0.171 nan 8.290 nan 0.000 0.545 227 L N 0.036 121.353 121.223 0.156 0.000 2.240 227 L HA 0.150 4.493 4.340 0.005 0.000 0.211 227 L C 1.424 178.355 176.870 0.100 0.000 1.106 227 L CA 0.048 54.960 54.840 0.120 0.000 0.793 227 L CB -0.140 41.964 42.059 0.074 0.000 0.927 227 L HN 0.078 nan 8.230 nan 0.000 0.446 228 K N 0.964 121.427 120.400 0.105 0.000 2.472 228 K HA 0.136 4.460 4.320 0.005 0.000 0.280 228 K C 0.953 177.605 176.600 0.087 0.000 1.028 228 K CA 1.071 57.404 56.287 0.077 0.000 1.045 228 K CB 0.210 32.749 32.500 0.066 0.000 0.902 228 K HN 0.234 nan 8.250 nan 0.000 0.478 229 G N 2.365 111.185 108.800 0.034 0.000 2.176 229 G HA2 -0.266 3.697 3.960 0.005 0.000 0.253 229 G HA3 -0.266 3.697 3.960 0.005 0.000 0.253 229 G C -0.157 174.707 174.900 -0.060 0.000 0.979 229 G CA 0.232 45.334 45.100 0.003 0.000 0.641 229 G HN 0.681 nan 8.290 nan 0.000 0.530 230 S N 0.747 116.407 115.700 -0.067 0.000 2.549 230 S HA 0.288 4.761 4.470 0.005 0.000 0.283 230 S C 1.259 175.797 174.600 -0.102 0.000 1.320 230 S CA -0.085 58.046 58.200 -0.116 0.000 1.058 230 S CB 0.994 64.152 63.200 -0.070 0.000 0.882 230 S HN 0.412 nan 8.310 nan 0.000 0.498 231 N N 1.015 119.621 118.700 -0.157 0.000 2.409 231 N HA 0.071 4.814 4.740 0.005 0.000 0.174 231 N C -0.250 175.257 175.510 -0.006 0.000 1.037 231 N CA 0.522 53.459 53.050 -0.189 0.000 0.898 231 N CB 0.342 38.477 38.487 -0.586 0.000 1.010 231 N HN 0.301 nan 8.380 nan 0.000 0.445 232 V N 1.656 121.560 119.914 -0.016 0.000 2.588 232 V HA 0.366 4.489 4.120 0.005 0.000 0.304 232 V C -0.257 175.864 176.094 0.045 0.000 1.042 232 V CA -0.787 61.550 62.300 0.062 0.000 0.877 232 V CB 2.595 34.461 31.823 0.071 0.000 0.996 232 V HN -0.277 nan 8.190 nan 0.000 0.425 233 V N 5.129 125.086 119.914 0.072 0.000 2.370 233 V HA 0.461 4.584 4.120 0.005 0.000 0.283 233 V C -0.930 175.205 176.094 0.069 0.000 1.023 233 V CA -0.580 61.785 62.300 0.109 0.000 0.857 233 V CB 1.357 33.271 31.823 0.152 0.000 0.985 233 V HN 0.814 nan 8.190 nan 0.000 0.443 234 Y N 3.278 123.511 120.300 -0.111 0.000 2.409 234 Y HA 0.696 5.249 4.550 0.005 0.000 0.343 234 Y C 0.113 175.786 175.900 -0.380 0.000 0.973 234 Y CA -0.158 57.793 58.100 -0.249 0.000 1.064 234 Y CB 2.343 40.755 38.460 -0.081 0.000 1.207 234 Y HN 0.672 nan 8.280 nan 0.000 0.452 235 T N 3.086 117.511 114.554 -0.215 0.000 2.754 235 T HA 0.434 4.787 4.350 0.005 0.000 0.296 235 T C -2.176 172.213 174.700 -0.519 0.000 1.205 235 T CA -0.383 61.480 62.100 -0.395 0.000 1.009 235 T CB 1.760 70.532 68.868 -0.160 0.000 1.368 235 T HN 0.744 nan 8.240 nan 0.000 0.509 236 D N -0.441 119.743 120.400 -0.359 0.000 2.671 236 D HA 0.401 5.044 4.640 0.005 0.000 0.273 236 D C -0.686 175.656 176.300 0.071 0.000 1.264 236 D CA -0.165 53.728 54.000 -0.177 0.000 0.788 236 D CB 1.539 42.515 40.800 0.293 0.000 1.324 236 D HN 0.557 nan 8.370 nan 0.000 0.424 237 V N 0.204 120.228 119.914 0.183 0.000 2.843 237 V HA 0.196 4.319 4.120 0.005 0.000 0.305 237 V C 1.101 177.329 176.094 0.222 0.000 1.065 237 V CA -0.083 62.300 62.300 0.137 0.000 1.116 237 V CB 0.676 32.608 31.823 0.181 0.000 0.968 237 V HN 0.590 nan 8.190 nan 0.000 0.487 238 W N 2.686 124.016 121.300 0.051 0.000 2.494 238 W HA 0.317 4.980 4.660 0.005 0.000 0.286 238 W C 0.654 177.131 176.519 -0.071 0.000 1.218 238 W CA 0.972 58.297 57.345 -0.034 0.000 1.313 238 W CB -0.803 28.578 29.460 -0.132 0.000 1.105 238 W HN 0.766 nan 8.180 nan 0.000 0.561 239 V N -2.901 117.107 119.914 0.157 0.000 3.078 239 V HA 0.746 4.870 4.120 0.005 0.000 0.311 239 V C -0.059 176.151 176.094 0.193 0.000 1.138 239 V CA -1.221 61.125 62.300 0.076 0.000 1.007 239 V CB 1.491 33.157 31.823 -0.263 0.000 1.045 239 V HN -0.205 nan 8.190 nan 0.000 0.432 240 S N 1.485 117.316 115.700 0.217 0.000 2.719 240 S HA 0.630 5.103 4.470 0.005 0.000 0.285 240 S C 0.012 174.748 174.600 0.227 0.000 1.137 240 S CA -0.851 57.456 58.200 0.178 0.000 1.012 240 S CB 1.094 64.379 63.200 0.141 0.000 1.134 240 S HN 0.799 nan 8.310 nan 0.000 0.544 241 M N 2.298 121.939 119.600 0.067 0.000 2.427 241 M HA 0.141 4.625 4.480 0.005 0.000 0.345 241 M C 1.208 177.604 176.300 0.159 0.000 1.653 241 M CA 0.383 55.712 55.300 0.048 0.000 1.138 241 M CB -0.719 31.866 32.600 -0.025 0.000 1.995 241 M HN 1.021 nan 8.290 nan 0.000 0.459 242 G N 3.016 111.950 108.800 0.223 0.000 2.390 242 G HA2 -0.271 3.692 3.960 0.005 0.000 0.299 242 G HA3 -0.271 3.692 3.960 0.005 0.000 0.299 242 G C 0.067 175.092 174.900 0.208 0.000 1.002 242 G CA 0.485 45.682 45.100 0.162 0.000 0.979 242 G HN 0.817 nan 8.290 nan 0.000 0.513 243 E N 0.080 120.483 120.200 0.338 0.000 2.418 243 E HA 0.375 4.728 4.350 0.005 0.000 0.261 243 E C 0.969 177.732 176.600 0.272 0.000 1.070 243 E CA -0.046 56.523 56.400 0.281 0.000 0.931 243 E CB 0.310 30.184 29.700 0.290 0.000 0.954 243 E HN 0.320 nan 8.360 nan 0.000 0.439 244 S N 2.648 118.454 115.700 0.176 0.000 2.589 244 S HA -0.074 4.399 4.470 0.005 0.000 0.265 244 S C 0.236 174.936 174.600 0.167 0.000 1.342 244 S CA 0.129 58.418 58.200 0.149 0.000 1.005 244 S CB 0.293 63.548 63.200 0.092 0.000 0.909 244 S HN 0.856 nan 8.310 nan 0.000 0.555 245 N N -0.497 118.291 118.700 0.146 0.000 2.693 245 N HA -0.265 4.478 4.740 0.005 0.000 0.250 245 N C 0.186 175.793 175.510 0.161 0.000 1.033 245 N CA 1.207 54.334 53.050 0.129 0.000 0.747 245 N CB -1.838 36.689 38.487 0.066 0.000 0.964 245 N HN 0.831 nan 8.380 nan 0.000 0.540 246 W N 0.688 122.020 121.300 0.055 0.000 2.317 246 W HA -0.178 4.486 4.660 0.006 0.000 0.318 246 W C 2.043 178.568 176.519 0.010 0.000 1.227 246 W CA 2.440 59.818 57.345 0.056 0.000 1.269 246 W CB -0.080 29.429 29.460 0.083 0.000 1.155 246 W HN 0.404 nan 8.180 nan 0.000 0.484 247 E N -0.626 119.813 120.200 0.398 0.000 2.107 247 E HA -0.238 4.115 4.350 0.005 0.000 0.191 247 E C 1.966 178.583 176.600 0.029 0.000 0.982 247 E CA 1.219 57.765 56.400 0.243 0.000 0.809 247 E CB -0.564 29.327 29.700 0.319 0.000 0.756 247 E HN 0.489 nan 8.360 nan 0.000 0.459 248 E N 1.541 121.763 120.200 0.035 0.000 2.072 248 E HA -0.173 4.181 4.350 0.005 0.000 0.191 248 E C 2.131 178.676 176.600 -0.092 0.000 0.985 248 E CA 0.685 57.075 56.400 -0.017 0.000 0.801 248 E CB 0.155 29.859 29.700 0.006 0.000 0.750 248 E HN 0.141 nan 8.360 nan 0.000 0.452 249 R N 0.020 120.445 120.500 -0.124 0.000 2.062 249 R HA -0.102 4.241 4.340 0.005 0.000 0.231 249 R C 2.538 178.660 176.300 -0.297 0.000 1.136 249 R CA 1.395 57.382 56.100 -0.188 0.000 0.948 249 R CB -0.370 29.829 30.300 -0.168 0.000 0.845 249 R HN 0.093 nan 8.270 nan 0.000 0.430 250 V N 1.805 121.494 119.914 -0.377 0.000 2.287 250 V HA -0.322 3.801 4.120 0.005 0.000 0.248 250 V C 2.436 178.331 176.094 -0.332 0.000 1.053 250 V CA 2.046 64.111 62.300 -0.390 0.000 1.027 250 V CB -0.539 30.960 31.823 -0.539 0.000 0.646 250 V HN 0.356 nan 8.190 nan 0.000 0.447 251 K N 0.716 120.987 120.400 -0.214 0.000 2.020 251 K HA -0.277 4.046 4.320 0.005 0.000 0.212 251 K C 2.242 178.728 176.600 -0.190 0.000 1.050 251 K CA 2.264 58.461 56.287 -0.151 0.000 0.929 251 K CB -0.276 32.179 32.500 -0.074 0.000 0.714 251 K HN 0.776 nan 8.250 nan 0.000 0.443 252 E N 0.053 120.137 120.200 -0.193 0.000 2.150 252 E HA -0.177 4.176 4.350 0.005 0.000 0.193 252 E C 1.894 178.371 176.600 -0.205 0.000 0.985 252 E CA 0.672 56.976 56.400 -0.159 0.000 0.814 252 E CB -0.072 29.547 29.700 -0.134 0.000 0.752 252 E HN 0.190 nan 8.360 nan 0.000 0.466 253 L N 1.827 122.770 121.223 -0.468 0.000 2.240 253 L HA -0.046 4.297 4.340 0.005 0.000 0.211 253 L C 2.714 178.961 176.870 -1.039 0.000 1.106 253 L CA 1.943 56.290 54.840 -0.821 0.000 0.793 253 L CB -1.223 39.950 42.059 -1.476 0.000 0.927 253 L HN 0.383 nan 8.230 nan 0.000 0.446 254 T N 0.082 114.076 114.554 -0.932 0.000 2.778 254 T HA -0.090 4.263 4.350 0.005 0.000 0.269 254 T C -0.346 174.218 174.700 -0.227 0.000 1.050 254 T CA 1.088 62.849 62.100 -0.565 0.000 1.137 254 T CB -0.748 68.012 68.868 -0.181 0.000 0.860 254 T HN 0.160 nan 8.240 nan 0.000 0.468 255 P HA 0.028 nan 4.420 nan 0.000 0.228 255 P C 0.064 177.066 177.300 -0.497 0.000 1.151 255 P CA 0.840 63.706 63.100 -0.391 0.000 0.770 255 P CB -0.295 31.071 31.700 -0.557 0.000 0.786 256 Y N -1.075 119.177 120.300 -0.080 0.000 2.524 256 Y HA 0.206 4.759 4.550 0.005 0.000 0.266 256 Y C 1.279 177.281 175.900 0.169 0.000 1.180 256 Y CA -0.617 57.490 58.100 0.011 0.000 1.244 256 Y CB -0.488 37.946 38.460 -0.043 0.000 1.125 256 Y HN -0.016 nan 8.280 nan 0.000 0.524 257 Q N 1.434 121.443 119.800 0.348 0.000 2.315 257 Q HA 0.108 4.451 4.340 0.005 0.000 0.289 257 Q C -0.491 175.626 176.000 0.195 0.000 1.044 257 Q CA -0.080 55.964 55.803 0.402 0.000 0.920 257 Q CB 0.813 29.762 28.738 0.353 0.000 1.214 257 Q HN 0.100 nan 8.270 nan 0.000 0.392 258 V N 5.975 125.987 119.914 0.162 0.000 2.370 258 V HA 0.071 4.194 4.120 0.005 0.000 0.257 258 V C -0.087 176.006 176.094 -0.001 0.000 1.064 258 V CA -0.267 62.081 62.300 0.080 0.000 0.975 258 V CB -0.497 31.397 31.823 0.119 0.000 1.067 258 V HN 0.836 nan 8.190 nan 0.000 0.485 259 N N 4.365 123.068 118.700 0.005 0.000 2.815 259 N HA 0.479 5.223 4.740 0.005 0.000 0.315 259 N C 0.671 176.174 175.510 -0.012 0.000 1.320 259 N CA -1.054 51.990 53.050 -0.010 0.000 0.846 259 N CB 0.465 38.960 38.487 0.013 0.000 1.344 259 N HN 0.121 nan 8.380 nan 0.000 0.593 260 M N -0.288 119.317 119.600 0.007 0.000 2.279 260 M HA -0.013 4.470 4.480 0.005 0.000 0.264 260 M C 1.386 177.700 176.300 0.023 0.000 1.062 260 M CA 1.281 56.600 55.300 0.032 0.000 1.099 260 M CB -1.036 31.597 32.600 0.055 0.000 1.394 260 M HN 0.697 nan 8.290 nan 0.000 0.426 261 E N 0.135 120.343 120.200 0.014 0.000 2.077 261 E HA -0.105 4.248 4.350 0.005 0.000 0.193 261 E C 1.951 178.552 176.600 0.001 0.000 0.989 261 E CA 1.435 57.840 56.400 0.010 0.000 0.800 261 E CB 0.013 29.716 29.700 0.006 0.000 0.746 261 E HN 0.433 nan 8.360 nan 0.000 0.452 262 A N 1.190 124.010 122.820 0.000 0.000 1.908 262 A HA -0.205 4.118 4.320 0.005 0.000 0.218 262 A C 2.175 179.747 177.584 -0.020 0.000 1.181 262 A CA 1.985 54.023 52.037 0.003 0.000 0.627 262 A CB -0.460 18.553 19.000 0.022 0.000 0.818 262 A HN 0.209 nan 8.150 nan 0.000 0.445 263 M N -0.922 118.645 119.600 -0.056 0.000 2.149 263 M HA -0.117 4.367 4.480 0.005 0.000 0.261 263 M C 1.916 178.147 176.300 -0.115 0.000 1.064 263 M CA 1.651 56.859 55.300 -0.153 0.000 1.102 263 M CB -1.146 31.295 32.600 -0.265 0.000 1.369 263 M HN 0.242 nan 8.290 nan 0.000 0.408 264 K N 0.691 121.068 120.400 -0.039 0.000 2.062 264 K HA -0.026 4.297 4.320 0.005 0.000 0.205 264 K C 1.830 178.427 176.600 -0.005 0.000 1.051 264 K CA 1.057 57.340 56.287 -0.006 0.000 0.941 264 K CB -0.205 32.306 32.500 0.019 0.000 0.719 264 K HN 0.253 nan 8.250 nan 0.000 0.440 265 K N 0.040 120.438 120.400 -0.003 0.000 2.362 265 K HA -0.143 4.181 4.320 0.005 0.000 0.202 265 K C 1.728 178.335 176.600 0.011 0.000 1.045 265 K CA 1.651 57.943 56.287 0.008 0.000 0.936 265 K CB -0.260 32.248 32.500 0.014 0.000 0.747 265 K HN 0.443 nan 8.250 nan 0.000 0.467 266 T N -2.953 111.598 114.554 -0.005 0.000 2.951 266 T HA -0.003 4.350 4.350 0.005 0.000 0.268 266 T C 1.673 176.376 174.700 0.004 0.000 1.073 266 T CA 0.924 63.023 62.100 -0.003 0.000 1.134 266 T CB -0.252 68.596 68.868 -0.034 0.000 0.884 266 T HN 0.344 nan 8.240 nan 0.000 0.479 267 G N 1.239 110.042 108.800 0.004 0.000 2.175 267 G HA2 -0.264 3.699 3.960 0.005 0.000 0.265 267 G HA3 -0.264 3.699 3.960 0.005 0.000 0.265 267 G C 0.217 175.127 174.900 0.016 0.000 0.979 267 G CA 0.549 45.657 45.100 0.014 0.000 0.663 267 G HN 0.783 nan 8.290 nan 0.000 0.533 268 T N 2.603 117.161 114.554 0.007 0.000 2.869 268 T HA 0.490 4.844 4.350 0.005 0.000 0.295 268 T C -1.768 172.961 174.700 0.048 0.000 0.987 268 T CA -0.647 61.464 62.100 0.018 0.000 1.109 268 T CB 1.645 70.514 68.868 0.001 0.000 0.932 268 T HN 0.123 nan 8.240 nan 0.000 0.518 269 P HA 0.122 nan 4.420 nan 0.000 0.267 269 P C 0.536 177.917 177.300 0.135 0.000 1.200 269 P CA -0.270 62.883 63.100 0.087 0.000 0.772 269 P CB 0.505 32.251 31.700 0.075 0.000 0.855 270 D N 1.040 121.537 120.400 0.162 0.000 2.172 270 D HA -0.187 4.456 4.640 0.005 0.000 0.196 270 D C 1.147 177.565 176.300 0.197 0.000 0.999 270 D CA 1.477 55.618 54.000 0.236 0.000 0.856 270 D CB -0.367 40.526 40.800 0.155 0.000 0.934 270 D HN 0.565 nan 8.370 nan 0.000 0.453 271 D N -0.300 120.180 120.400 0.134 0.000 2.349 271 D HA -0.096 4.547 4.640 0.005 0.000 0.224 271 D C 0.650 177.055 176.300 0.175 0.000 1.029 271 D CA 0.308 54.375 54.000 0.112 0.000 0.879 271 D CB -0.202 40.642 40.800 0.073 0.000 0.906 271 D HN 0.260 nan 8.370 nan 0.000 0.528 272 Q N -0.264 119.679 119.800 0.238 0.000 2.112 272 Q HA 0.300 4.643 4.340 0.005 0.000 0.222 272 Q C -0.800 175.449 176.000 0.416 0.000 0.798 272 Q CA -0.351 55.681 55.803 0.382 0.000 1.060 272 Q CB 1.335 30.189 28.738 0.194 0.000 1.184 272 Q HN 0.081 nan 8.270 nan 0.000 0.475 273 L N 1.521 122.958 121.223 0.356 0.000 2.436 273 L HA 0.642 4.986 4.340 0.005 0.000 0.268 273 L C -1.405 175.643 176.870 0.296 0.000 0.974 273 L CA -0.898 54.101 54.840 0.265 0.000 0.826 273 L CB 1.638 43.727 42.059 0.051 0.000 1.291 273 L HN 0.173 nan 8.230 nan 0.000 0.406 274 I N 0.493 121.223 120.570 0.267 0.000 2.969 274 I HA 0.623 4.796 4.170 0.005 0.000 0.307 274 I C -1.671 174.557 176.117 0.185 0.000 1.149 274 I CA -0.844 60.587 61.300 0.218 0.000 1.008 274 I CB 2.275 40.339 38.000 0.106 0.000 1.232 274 I HN 0.648 nan 8.210 nan 0.000 0.435 275 F N 4.668 124.636 119.950 0.031 0.000 2.443 275 F HA 0.795 5.325 4.527 0.005 0.000 0.335 275 F C -0.992 174.733 175.800 -0.124 0.000 1.104 275 F CA -0.667 57.313 58.000 -0.034 0.000 1.013 275 F CB 1.770 40.766 39.000 -0.007 0.000 1.136 275 F HN 0.469 nan 8.300 nan 0.000 0.470 276 M N 5.656 124.509 119.600 -1.246 0.000 2.572 276 M HA 0.358 4.841 4.480 0.005 0.000 0.299 276 M C -1.704 173.631 176.300 -1.608 0.000 1.205 276 M CA -0.760 53.821 55.300 -1.198 0.000 0.876 276 M CB 2.401 34.506 32.600 -0.826 0.000 1.728 276 M HN 0.620 nan 8.290 nan 0.000 0.458 277 H N 0.795 119.118 119.070 -1.245 0.000 3.154 277 H HA 0.204 4.764 4.556 0.005 0.000 0.330 277 H C 0.057 175.091 175.328 -0.489 0.000 1.033 277 H CA -0.943 54.627 56.048 -0.797 0.000 1.393 277 H CB 1.612 31.160 29.762 -0.356 0.000 1.951 277 H HN 1.034 nan 8.280 nan 0.000 0.466 278 C N 3.810 123.085 119.300 -0.042 0.000 2.449 278 C HA 0.312 4.775 4.460 0.005 0.000 0.283 278 C C 1.039 176.135 174.990 0.176 0.000 1.453 278 C CA -0.110 58.972 59.018 0.107 0.000 1.779 278 C CB -1.778 26.103 27.740 0.236 0.000 1.779 278 C HN 0.697 nan 8.230 nan 0.000 0.546 279 L N -1.878 119.555 121.223 0.351 0.000 0.585 279 L HA -0.095 4.248 4.340 0.005 0.000 0.356 279 L C -2.373 174.596 176.870 0.166 0.000 0.995 279 L CA -0.331 54.590 54.840 0.135 0.000 1.223 279 L CB -1.382 40.682 42.059 0.009 0.000 0.010 279 L HN 0.059 nan 8.230 nan 0.000 0.091 280 P HA 0.419 nan 4.420 nan 0.000 0.272 280 P C -0.910 176.389 177.300 -0.002 0.000 1.223 280 P CA -0.174 62.953 63.100 0.045 0.000 0.784 280 P CB 0.884 32.609 31.700 0.042 0.000 0.923 281 A N 2.223 124.950 122.820 -0.156 0.000 2.331 281 A HA 0.503 4.827 4.320 0.005 0.000 0.320 281 A C -1.111 176.468 177.584 -0.008 0.000 1.138 281 A CA -0.445 51.442 52.037 -0.250 0.000 0.790 281 A CB 0.249 18.868 19.000 -0.635 0.000 1.206 281 A HN 0.460 nan 8.150 nan 0.000 0.470 282 F N 3.679 123.568 119.950 -0.101 0.000 2.406 282 F HA 0.348 4.878 4.527 0.005 0.000 0.358 282 F C 0.878 176.567 175.800 -0.186 0.000 1.161 282 F CA -0.806 57.114 58.000 -0.134 0.000 1.185 282 F CB -0.047 38.916 39.000 -0.063 0.000 1.421 282 F HN 0.768 nan 8.300 nan 0.000 0.576 283 H N 1.500 120.562 119.070 -0.014 0.000 3.058 283 H HA 0.376 4.936 4.556 0.006 0.000 0.266 283 H C -0.287 175.016 175.328 -0.040 0.000 1.135 283 H CA -0.078 55.888 56.048 -0.137 0.000 1.174 283 H CB 0.102 29.541 29.762 -0.537 0.000 1.581 283 H HN 0.389 nan 8.280 nan 0.000 0.553 284 N N -1.561 116.941 118.700 -0.329 0.000 3.441 284 N HA 0.111 4.854 4.740 0.005 0.000 0.313 284 N C -0.587 174.786 175.510 -0.229 0.000 1.526 284 N CA -0.402 52.522 53.050 -0.211 0.000 0.871 284 N CB 0.830 39.151 38.487 -0.278 0.000 1.779 284 N HN -0.051 nan 8.380 nan 0.000 0.529 285 T N -0.932 113.520 114.554 -0.170 0.000 3.215 285 T HA 0.234 4.588 4.350 0.005 0.000 0.271 285 T C -0.500 174.089 174.700 -0.184 0.000 1.012 285 T CA -0.085 61.914 62.100 -0.168 0.000 0.899 285 T CB -0.614 68.234 68.868 -0.033 0.000 1.089 285 T HN 0.395 nan 8.240 nan 0.000 0.552 286 D N 2.444 122.712 120.400 -0.220 0.000 2.348 286 D HA 0.057 4.700 4.640 0.005 0.000 0.248 286 D C 0.915 177.122 176.300 -0.155 0.000 1.142 286 D CA 0.408 54.310 54.000 -0.164 0.000 0.904 286 D CB 0.131 40.835 40.800 -0.160 0.000 0.901 286 D HN 0.529 nan 8.370 nan 0.000 0.523 287 T N -4.909 109.534 114.554 -0.186 0.000 2.901 287 T HA 0.220 4.573 4.350 0.005 0.000 0.293 287 T C 0.857 175.499 174.700 -0.097 0.000 1.084 287 T CA -0.826 61.191 62.100 -0.139 0.000 1.008 287 T CB 2.196 70.963 68.868 -0.170 0.000 1.170 287 T HN -0.143 nan 8.240 nan 0.000 0.509 288 Q N -0.270 119.506 119.800 -0.040 0.000 2.061 288 Q HA -0.190 4.153 4.340 0.005 0.000 0.204 288 Q C 1.596 177.609 176.000 0.022 0.000 0.984 288 Q CA 1.747 57.545 55.803 -0.007 0.000 0.846 288 Q CB -0.336 28.412 28.738 0.015 0.000 0.902 288 Q HN 0.809 nan 8.270 nan 0.000 0.421 289 Y N 0.323 120.568 120.300 -0.091 0.000 2.128 289 Y HA -0.150 4.403 4.550 0.005 0.000 0.284 289 Y C 2.126 177.971 175.900 -0.092 0.000 1.154 289 Y CA 1.991 60.054 58.100 -0.061 0.000 1.149 289 Y CB -0.861 37.569 38.460 -0.050 0.000 0.976 289 Y HN 0.215 nan 8.280 nan 0.000 0.505 290 G N 0.594 109.225 108.800 -0.280 0.000 2.476 290 G HA2 -0.288 3.676 3.960 0.005 0.000 0.218 290 G HA3 -0.288 3.676 3.960 0.005 0.000 0.218 290 G C 1.763 176.576 174.900 -0.145 0.000 1.164 290 G CA 1.197 46.007 45.100 -0.483 0.000 0.768 290 G HN 0.297 nan 8.290 nan 0.000 0.560 291 K N 0.576 120.909 120.400 -0.112 0.000 2.057 291 K HA -0.075 4.248 4.320 0.005 0.000 0.207 291 K C 2.370 178.944 176.600 -0.042 0.000 1.049 291 K CA 1.355 57.610 56.287 -0.054 0.000 0.931 291 K CB -0.321 32.150 32.500 -0.049 0.000 0.714 291 K HN 0.462 nan 8.250 nan 0.000 0.440 292 E N 0.552 120.708 120.200 -0.074 0.000 2.072 292 E HA -0.112 4.241 4.350 0.005 0.000 0.191 292 E C 2.030 178.586 176.600 -0.074 0.000 0.985 292 E CA 0.627 56.977 56.400 -0.083 0.000 0.801 292 E CB -0.014 29.629 29.700 -0.095 0.000 0.750 292 E HN 0.094 nan 8.360 nan 0.000 0.452 293 I N 1.568 122.089 120.570 -0.081 0.000 2.286 293 I HA -0.256 3.918 4.170 0.005 0.000 0.248 293 I C 2.265 178.518 176.117 0.226 0.000 1.115 293 I CA 1.442 62.808 61.300 0.110 0.000 1.392 293 I CB -0.875 37.236 38.000 0.185 0.000 1.065 293 I HN 0.091 nan 8.210 nan 0.000 0.418 294 K N 0.729 121.216 120.400 0.146 0.000 2.001 294 K HA -0.169 4.154 4.320 0.005 0.000 0.208 294 K C 1.833 178.467 176.600 0.057 0.000 1.048 294 K CA 1.111 57.472 56.287 0.124 0.000 0.932 294 K CB 0.089 32.645 32.500 0.093 0.000 0.715 294 K HN 0.135 nan 8.250 nan 0.000 0.437 295 E N 0.732 120.936 120.200 0.007 0.000 2.267 295 E HA -0.202 4.152 4.350 0.005 0.000 0.197 295 E C 1.705 178.251 176.600 -0.091 0.000 0.998 295 E CA 1.171 57.549 56.400 -0.036 0.000 0.830 295 E CB 0.061 29.733 29.700 -0.046 0.000 0.751 295 E HN 0.317 nan 8.360 nan 0.000 0.491 296 K N -1.128 119.189 120.400 -0.139 0.000 2.313 296 K HA 0.019 4.342 4.320 0.005 0.000 0.197 296 K C 0.856 177.129 176.600 -0.545 0.000 1.061 296 K CA 0.335 56.384 56.287 -0.396 0.000 0.980 296 K CB 0.391 32.544 32.500 -0.578 0.000 0.888 296 K HN 0.046 nan 8.250 nan 0.000 0.502 297 Y N -1.596 118.715 120.300 0.018 0.000 2.499 297 Y HA 0.290 4.844 4.550 0.006 0.000 0.253 297 Y C 1.069 177.003 175.900 0.057 0.000 1.105 297 Y CA -0.004 58.133 58.100 0.062 0.000 1.240 297 Y CB 1.539 40.082 38.460 0.138 0.000 1.289 297 Y HN 0.181 nan 8.280 nan 0.000 0.534 298 G N 1.428 110.325 108.800 0.162 0.000 2.168 298 G HA2 -0.333 3.630 3.960 0.005 0.000 0.263 298 G HA3 -0.333 3.630 3.960 0.005 0.000 0.263 298 G C 0.189 175.163 174.900 0.123 0.000 0.977 298 G CA 0.307 45.475 45.100 0.114 0.000 0.659 298 G HN 0.333 nan 8.290 nan 0.000 0.533 299 I N 0.572 121.242 120.570 0.166 0.000 2.556 299 I HA 0.284 4.457 4.170 0.005 0.000 0.284 299 I C 1.555 177.734 176.117 0.104 0.000 1.114 299 I CA 0.819 62.178 61.300 0.099 0.000 1.418 299 I CB 1.365 39.400 38.000 0.058 0.000 1.394 299 I HN 0.098 nan 8.210 nan 0.000 0.552 300 T N 4.301 118.893 114.554 0.063 0.000 2.964 300 T HA 0.212 4.565 4.350 0.005 0.000 0.249 300 T C 0.179 174.981 174.700 0.170 0.000 1.000 300 T CA 0.406 62.582 62.100 0.126 0.000 0.992 300 T CB 0.237 69.150 68.868 0.076 0.000 1.087 300 T HN 0.596 nan 8.240 nan 0.000 0.489 301 E N -0.382 119.806 120.200 -0.020 0.000 2.383 301 E HA 0.549 4.902 4.350 0.005 0.000 0.275 301 E C -0.473 175.845 176.600 -0.470 0.000 0.918 301 E CA -0.409 55.926 56.400 -0.107 0.000 0.764 301 E CB 2.685 32.366 29.700 -0.031 0.000 1.252 301 E HN 0.064 nan 8.360 nan 0.000 0.449 302 M N 0.711 119.904 119.600 -0.678 0.000 2.332 302 M HA 0.091 4.574 4.480 0.005 0.000 0.209 302 M C 1.620 177.270 176.300 -1.082 0.000 1.547 302 M CA -0.322 54.334 55.300 -1.074 0.000 1.863 302 M CB -0.130 31.654 32.600 -1.360 0.000 1.098 302 M HN 0.597 nan 8.290 nan 0.000 0.896 303 E N 0.970 120.400 120.200 -1.284 0.000 2.209 303 E HA -0.084 4.270 4.350 0.005 0.000 0.196 303 E C 0.197 176.750 176.600 -0.079 0.000 0.993 303 E CA 1.101 57.091 56.400 -0.684 0.000 0.819 303 E CB -0.134 29.255 29.700 -0.519 0.000 0.745 303 E HN 0.248 nan 8.360 nan 0.000 0.477 304 V N 1.505 121.390 119.914 -0.047 0.000 2.888 304 V HA 0.295 4.418 4.120 0.005 0.000 0.309 304 V C -0.464 175.629 176.094 -0.002 0.000 1.114 304 V CA -0.186 62.130 62.300 0.026 0.000 0.940 304 V CB 2.137 34.045 31.823 0.141 0.000 1.021 304 V HN 0.381 nan 8.190 nan 0.000 0.426 305 T N 1.144 115.687 114.554 -0.017 0.000 2.868 305 T HA 0.214 4.568 4.350 0.005 0.000 0.292 305 T C 0.776 175.514 174.700 0.064 0.000 1.028 305 T CA 0.306 62.416 62.100 0.016 0.000 1.059 305 T CB 1.053 69.926 68.868 0.008 0.000 0.991 305 T HN 0.742 nan 8.240 nan 0.000 0.531 306 D N 0.007 120.473 120.400 0.110 0.000 2.144 306 D HA -0.150 4.494 4.640 0.005 0.000 0.199 306 D C 1.891 178.277 176.300 0.143 0.000 0.984 306 D CA 1.364 55.478 54.000 0.191 0.000 0.834 306 D CB -0.140 40.761 40.800 0.168 0.000 0.955 306 D HN 0.854 nan 8.370 nan 0.000 0.465 307 E N -0.445 119.801 120.200 0.076 0.000 2.070 307 E HA -0.177 4.176 4.350 0.005 0.000 0.197 307 E C 2.029 178.644 176.600 0.024 0.000 1.004 307 E CA 1.198 57.627 56.400 0.047 0.000 0.805 307 E CB 0.090 29.809 29.700 0.033 0.000 0.744 307 E HN 0.152 nan 8.360 nan 0.000 0.451 308 V N 0.456 120.356 119.914 -0.024 0.000 2.323 308 V HA -0.194 3.929 4.120 0.005 0.000 0.244 308 V C 2.075 178.064 176.094 -0.176 0.000 1.041 308 V CA 1.716 63.939 62.300 -0.129 0.000 1.025 308 V CB -0.624 31.007 31.823 -0.320 0.000 0.656 308 V HN 0.331 nan 8.190 nan 0.000 0.451 309 F N 1.882 121.654 119.950 -0.297 0.000 2.154 309 F HA -0.255 4.276 4.527 0.005 0.000 0.301 309 F C 2.333 178.085 175.800 -0.081 0.000 1.087 309 F CA 2.015 59.879 58.000 -0.227 0.000 1.274 309 F CB -0.086 38.726 39.000 -0.314 0.000 1.009 309 F HN 0.336 nan 8.300 nan 0.000 0.485 310 T N -2.840 111.769 114.554 0.092 0.000 3.105 310 T HA 0.210 4.564 4.350 0.005 0.000 0.253 310 T C 0.811 175.508 174.700 -0.004 0.000 1.047 310 T CA 0.144 62.280 62.100 0.061 0.000 0.944 310 T CB -0.667 68.273 68.868 0.119 0.000 1.016 310 T HN 0.234 nan 8.240 nan 0.000 0.544 311 S N 1.735 117.417 115.700 -0.031 0.000 2.661 311 S HA 0.264 4.737 4.470 0.005 0.000 0.265 311 S C 1.360 175.881 174.600 -0.133 0.000 1.225 311 S CA -0.541 57.609 58.200 -0.083 0.000 0.986 311 S CB 1.112 64.275 63.200 -0.061 0.000 1.008 311 S HN 0.528 nan 8.310 nan 0.000 0.565 312 K N -0.522 119.714 120.400 -0.273 0.000 2.365 312 K HA -0.028 4.295 4.320 0.005 0.000 0.199 312 K C 1.254 177.717 176.600 -0.228 0.000 1.045 312 K CA 1.121 57.245 56.287 -0.272 0.000 0.962 312 K CB -0.647 31.658 32.500 -0.324 0.000 0.759 312 K HN 0.732 nan 8.250 nan 0.000 0.469 313 Y N 1.717 122.018 120.300 0.002 0.000 2.509 313 Y HA 0.095 4.648 4.550 0.005 0.000 0.293 313 Y C 1.229 177.160 175.900 0.053 0.000 1.133 313 Y CA -0.315 57.807 58.100 0.036 0.000 1.283 313 Y CB -0.041 38.461 38.460 0.069 0.000 1.001 313 Y HN 0.096 nan 8.280 nan 0.000 0.555 314 A N 1.246 124.146 122.820 0.133 0.000 2.492 314 A HA 0.208 4.532 4.320 0.005 0.000 0.254 314 A C 0.934 178.509 177.584 -0.016 0.000 1.091 314 A CA -0.140 51.943 52.037 0.075 0.000 0.768 314 A CB 0.229 19.188 19.000 -0.069 0.000 1.028 314 A HN 0.322 nan 8.150 nan 0.000 0.498 315 R N 1.450 121.903 120.500 -0.078 0.000 2.541 315 R HA -0.000 4.343 4.340 0.005 0.000 0.332 315 R C 1.586 177.750 176.300 -0.226 0.000 0.951 315 R CA 0.334 56.356 56.100 -0.130 0.000 1.136 315 R CB 0.165 30.393 30.300 -0.121 0.000 1.449 315 R HN 0.979 nan 8.270 nan 0.000 0.531 316 Q N 0.177 119.752 119.800 -0.376 0.000 2.181 316 Q HA -0.133 4.210 4.340 0.005 0.000 0.205 316 Q C 1.025 176.711 176.000 -0.522 0.000 0.980 316 Q CA 1.597 57.084 55.803 -0.527 0.000 0.862 316 Q CB -0.489 27.841 28.738 -0.681 0.000 0.905 316 Q HN 0.190 nan 8.270 nan 0.000 0.429 317 F N 2.138 121.980 119.950 -0.180 0.000 2.163 317 F HA -0.012 4.518 4.527 0.006 0.000 0.297 317 F C 2.624 178.371 175.800 -0.088 0.000 1.094 317 F CA 1.227 59.157 58.000 -0.118 0.000 1.290 317 F CB -0.534 38.398 39.000 -0.113 0.000 1.017 317 F HN 0.250 nan 8.300 nan 0.000 0.483 318 E N 0.805 121.033 120.200 0.047 0.000 2.085 318 E HA -0.293 4.060 4.350 0.005 0.000 0.194 318 E C 2.175 178.761 176.600 -0.024 0.000 0.994 318 E CA 1.590 57.993 56.400 0.005 0.000 0.801 318 E CB -0.327 29.354 29.700 -0.031 0.000 0.743 318 E HN 0.567 nan 8.360 nan 0.000 0.453 319 E N 0.065 120.215 120.200 -0.084 0.000 2.058 319 E HA -0.238 4.116 4.350 0.005 0.000 0.194 319 E C 1.967 178.522 176.600 -0.074 0.000 0.997 319 E CA 1.261 57.599 56.400 -0.104 0.000 0.801 319 E CB -0.207 29.381 29.700 -0.188 0.000 0.746 319 E HN 0.380 nan 8.360 nan 0.000 0.450 320 A N 1.038 123.816 122.820 -0.069 0.000 1.930 320 A HA -0.210 4.113 4.320 0.005 0.000 0.217 320 A C 2.048 179.622 177.584 -0.017 0.000 1.175 320 A CA 1.546 53.565 52.037 -0.030 0.000 0.627 320 A CB -0.532 18.470 19.000 0.003 0.000 0.815 320 A HN 0.464 nan 8.150 nan 0.000 0.443 321 E N 0.171 120.375 120.200 0.006 0.000 2.077 321 E HA -0.231 4.123 4.350 0.005 0.000 0.193 321 E C 1.359 177.930 176.600 -0.049 0.000 0.989 321 E CA 1.326 57.714 56.400 -0.019 0.000 0.800 321 E CB -0.170 29.560 29.700 0.050 0.000 0.746 321 E HN 0.528 nan 8.360 nan 0.000 0.452 322 N N 0.698 119.419 118.700 0.033 0.000 2.443 322 N HA -0.117 4.626 4.740 0.005 0.000 0.184 322 N C 1.499 176.977 175.510 -0.053 0.000 1.037 322 N CA 0.447 53.529 53.050 0.054 0.000 0.896 322 N CB -0.194 38.310 38.487 0.027 0.000 0.959 322 N HN 0.139 nan 8.380 nan 0.000 0.442 323 R N 0.511 120.957 120.500 -0.089 0.000 2.103 323 R HA -0.110 4.233 4.340 0.005 0.000 0.242 323 R C 2.046 178.223 176.300 -0.205 0.000 1.142 323 R CA 0.922 56.947 56.100 -0.124 0.000 0.960 323 R CB -0.676 29.572 30.300 -0.087 0.000 0.858 323 R HN 0.393 nan 8.270 nan 0.000 0.439 324 M N -0.291 119.159 119.600 -0.251 0.000 2.160 324 M HA -0.109 4.374 4.480 0.005 0.000 0.264 324 M C 1.957 178.050 176.300 -0.346 0.000 1.073 324 M CA 1.532 56.629 55.300 -0.339 0.000 1.142 324 M CB -0.266 32.094 32.600 -0.400 0.000 1.358 324 M HN 0.168 nan 8.290 nan 0.000 0.422 325 H N -0.199 118.764 119.070 -0.178 0.000 2.387 325 H HA -0.085 4.474 4.556 0.005 0.000 0.299 325 H C 2.359 177.536 175.328 -0.250 0.000 1.090 325 H CA 1.986 57.912 56.048 -0.203 0.000 1.332 325 H CB -0.620 29.041 29.762 -0.167 0.000 1.386 325 H HN 0.514 nan 8.280 nan 0.000 0.516 326 S N 0.515 116.144 115.700 -0.120 0.000 2.377 326 S HA -0.051 4.422 4.470 0.005 0.000 0.223 326 S C 2.312 176.746 174.600 -0.277 0.000 1.030 326 S CA 0.528 58.624 58.200 -0.173 0.000 0.970 326 S CB -0.653 62.474 63.200 -0.122 0.000 0.830 326 S HN 0.235 nan 8.310 nan 0.000 0.473 327 I N 2.135 122.488 120.570 -0.363 0.000 2.264 327 I HA -0.190 3.983 4.170 0.005 0.000 0.248 327 I C 2.799 178.607 176.117 -0.515 0.000 1.111 327 I CA 1.509 62.472 61.300 -0.561 0.000 1.382 327 I CB -0.247 37.231 38.000 -0.869 0.000 1.060 327 I HN 0.368 nan 8.210 nan 0.000 0.418 328 K N 1.182 121.345 120.400 -0.394 0.000 2.057 328 K HA -0.198 4.125 4.320 0.005 0.000 0.207 328 K C 2.185 178.566 176.600 -0.365 0.000 1.049 328 K CA 1.531 57.622 56.287 -0.326 0.000 0.931 328 K CB -0.093 32.261 32.500 -0.243 0.000 0.714 328 K HN 0.296 nan 8.250 nan 0.000 0.440 329 A N 1.662 124.208 122.820 -0.458 0.000 1.898 329 A HA -0.183 4.140 4.320 0.005 0.000 0.216 329 A C 2.158 179.596 177.584 -0.243 0.000 1.181 329 A CA 1.620 53.278 52.037 -0.632 0.000 0.620 329 A CB -0.563 18.096 19.000 -0.568 0.000 0.819 329 A HN 0.535 nan 8.150 nan 0.000 0.442 330 M N -0.720 118.715 119.600 -0.274 0.000 2.065 330 M HA -0.212 4.271 4.480 0.005 0.000 0.259 330 M C 2.192 178.351 176.300 -0.235 0.000 1.069 330 M CA 2.364 57.508 55.300 -0.261 0.000 1.110 330 M CB -0.315 32.091 32.600 -0.324 0.000 1.328 330 M HN 0.457 nan 8.290 nan 0.000 0.405 331 M N -0.016 119.320 119.600 -0.440 0.000 2.117 331 M HA -0.147 4.336 4.480 0.005 0.000 0.262 331 M C 2.355 178.688 176.300 0.055 0.000 1.065 331 M CA 1.801 56.871 55.300 -0.382 0.000 1.114 331 M CB -0.702 31.550 32.600 -0.580 0.000 1.361 331 M HN 0.524 nan 8.290 nan 0.000 0.408 332 A N 0.427 123.293 122.820 0.076 0.000 1.898 332 A HA 0.003 4.327 4.320 0.005 0.000 0.216 332 A C 2.386 180.175 177.584 0.342 0.000 1.181 332 A CA 1.774 53.987 52.037 0.294 0.000 0.620 332 A CB -0.881 18.362 19.000 0.406 0.000 0.819 332 A HN 0.491 nan 8.150 nan 0.000 0.442 333 A N -1.872 121.141 122.820 0.322 0.000 1.972 333 A HA -0.050 4.273 4.320 0.005 0.000 0.219 333 A C 2.210 179.926 177.584 0.221 0.000 1.169 333 A CA 2.229 54.369 52.037 0.172 0.000 0.635 333 A CB -0.694 18.177 19.000 -0.216 0.000 0.810 333 A HN 0.398 nan 8.150 nan 0.000 0.446 334 T N -1.876 112.844 114.554 0.277 0.000 3.015 334 T HA 0.354 4.707 4.350 0.005 0.000 0.250 334 T C 1.168 176.084 174.700 0.361 0.000 1.057 334 T CA 0.490 62.816 62.100 0.378 0.000 1.066 334 T CB -0.018 69.166 68.868 0.528 0.000 0.959 334 T HN 0.279 nan 8.240 nan 0.000 0.488 335 L N -0.724 120.711 121.223 0.353 0.000 3.284 335 L HA 0.379 4.723 4.340 0.005 0.000 0.294 335 L C 1.947 178.976 176.870 0.266 0.000 1.183 335 L CA 0.358 55.394 54.840 0.326 0.000 1.056 335 L CB 0.327 42.652 42.059 0.444 0.000 1.513 335 L HN 0.281 nan 8.230 nan 0.000 0.601 336 G N -0.391 108.566 108.800 0.261 0.000 2.920 336 G HA2 -0.133 3.830 3.960 0.005 0.000 0.208 336 G HA3 -0.133 3.830 3.960 0.005 0.000 0.208 336 G C 0.611 175.619 174.900 0.179 0.000 1.159 336 G CA 0.108 45.358 45.100 0.249 0.000 0.784 336 G HN 0.496 nan 8.290 nan 0.000 0.535 337 N N -0.685 118.110 118.700 0.158 0.000 2.725 337 N HA -0.135 4.608 4.740 0.005 0.000 0.249 337 N C 0.252 175.828 175.510 0.109 0.000 1.103 337 N CA 0.516 53.645 53.050 0.132 0.000 0.707 337 N CB -1.240 37.324 38.487 0.129 0.000 1.043 337 N HN 0.337 nan 8.380 nan 0.000 0.553 338 L N 0.089 121.355 121.223 0.072 0.000 2.452 338 L HA 0.191 4.535 4.340 0.005 0.000 0.267 338 L C 0.964 177.896 176.870 0.103 0.000 1.188 338 L CA -0.319 54.533 54.840 0.019 0.000 0.821 338 L CB 0.108 42.101 42.059 -0.109 0.000 1.102 338 L HN 0.026 nan 8.230 nan 0.000 0.470 339 F N 3.903 123.825 119.950 -0.047 0.000 2.438 339 F HA 0.402 4.933 4.527 0.006 0.000 0.360 339 F C -0.015 175.761 175.800 -0.040 0.000 1.118 339 F CA -0.488 57.497 58.000 -0.026 0.000 1.164 339 F CB 0.008 38.997 39.000 -0.018 0.000 1.131 339 F HN 0.143 nan 8.300 nan 0.000 0.527 340 I N 9.717 129.997 120.570 -0.485 0.000 2.796 340 I HA 0.194 4.367 4.170 0.005 0.000 0.279 340 I C -1.863 173.926 176.117 -0.547 0.000 1.289 340 I CA -1.350 59.669 61.300 -0.469 0.000 1.021 340 I CB 1.397 39.252 38.000 -0.241 0.000 1.414 340 I HN 0.380 nan 8.210 nan 0.000 0.562 341 P HA -0.092 nan 4.420 nan 0.000 0.221 341 P C 0.482 177.604 177.300 -0.297 0.000 1.150 341 P CA 1.024 63.825 63.100 -0.499 0.000 0.800 341 P CB 0.634 32.039 31.700 -0.491 0.000 0.787 342 R N -0.972 119.351 120.500 -0.294 0.000 2.643 342 R HA 0.471 4.814 4.340 0.005 0.000 0.269 342 R C -1.498 174.667 176.300 -0.226 0.000 1.037 342 R CA -0.651 55.320 56.100 -0.215 0.000 0.894 342 R CB 2.578 32.797 30.300 -0.135 0.000 1.238 342 R HN -0.215 nan 8.270 nan 0.000 0.459 343 V N 0.000 119.784 119.914 -0.217 0.000 2.409 343 V HA 0.000 4.123 4.120 0.005 0.000 0.244 343 V CA 0.000 62.201 62.300 -0.165 0.000 1.235 343 V CB 0.000 31.683 31.823 -0.234 0.000 1.184 343 V HN 0.000 nan 8.190 nan 0.000 0.556