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 1bo8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSTRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFNI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.361 176.300 0.101 0.000 1.140 1 M CA 0.000 55.348 55.300 0.081 0.000 0.988 1 M CB 0.000 32.653 32.600 0.089 0.000 1.302 2 L N 2.492 123.790 121.223 0.126 0.000 2.081 2 L HA -0.138 4.202 4.340 0.001 0.000 0.212 2 L C 1.894 178.929 176.870 0.274 0.000 1.080 2 L CA 2.702 57.650 54.840 0.179 0.000 0.754 2 L CB -0.420 41.747 42.059 0.180 0.000 0.893 2 L HN 0.835 nan 8.230 nan 0.000 0.433 3 E N -1.715 118.634 120.200 0.248 0.000 2.476 3 E HA -0.180 4.170 4.350 0.001 0.000 0.191 3 E C 1.710 178.486 176.600 0.294 0.000 1.064 3 E CA 0.120 56.719 56.400 0.330 0.000 0.866 3 E CB -0.145 29.684 29.700 0.216 0.000 0.952 3 E HN 0.480 nan 8.360 nan 0.000 0.492 4 Q N 1.750 121.660 119.800 0.184 0.000 2.096 4 Q HA -0.097 4.243 4.340 0.001 0.000 0.204 4 Q C -0.726 175.339 176.000 0.109 0.000 0.982 4 Q CA 1.895 57.771 55.803 0.121 0.000 0.850 4 Q CB -1.058 27.717 28.738 0.063 0.000 0.901 4 Q HN 0.322 nan 8.270 nan 0.000 0.422 5 P HA -0.166 nan 4.420 nan 0.000 0.218 5 P C 0.559 177.950 177.300 0.151 0.000 1.146 5 P CA 1.140 64.248 63.100 0.013 0.000 0.813 5 P CB -0.216 31.319 31.700 -0.274 0.000 0.778 6 Y N 0.003 120.416 120.300 0.188 0.000 2.206 6 Y HA -0.073 4.477 4.550 0.000 0.000 0.292 6 Y C 1.994 177.947 175.900 0.089 0.000 1.123 6 Y CA 1.264 59.480 58.100 0.193 0.000 1.142 6 Y CB -0.911 37.699 38.460 0.250 0.000 1.006 6 Y HN -0.237 nan 8.280 nan 0.000 0.518 7 L N 0.099 121.389 121.223 0.111 0.000 2.083 7 L HA -0.229 4.112 4.340 0.001 0.000 0.209 7 L C 1.968 178.776 176.870 -0.103 0.000 1.083 7 L CA 1.512 56.348 54.840 -0.007 0.000 0.752 7 L CB -0.565 41.549 42.059 0.092 0.000 0.899 7 L HN 0.214 nan 8.230 nan 0.000 0.433 8 D N -0.072 120.294 120.400 -0.057 0.000 2.144 8 D HA -0.161 4.479 4.640 0.001 0.000 0.200 8 D C 2.058 178.271 176.300 -0.146 0.000 0.978 8 D CA 0.995 54.953 54.000 -0.069 0.000 0.833 8 D CB -0.091 40.699 40.800 -0.017 0.000 0.961 8 D HN 0.173 nan 8.370 nan 0.000 0.470 9 L N 0.694 121.792 121.223 -0.209 0.000 2.141 9 L HA 0.014 4.355 4.340 0.001 0.000 0.209 9 L C 2.001 178.622 176.870 -0.415 0.000 1.094 9 L CA 1.549 56.150 54.840 -0.398 0.000 0.763 9 L CB -0.623 41.186 42.059 -0.417 0.000 0.908 9 L HN -0.055 nan 8.230 nan 0.000 0.437 10 A N -0.405 122.167 122.820 -0.412 0.000 1.898 10 A HA -0.181 4.139 4.320 0.001 0.000 0.216 10 A C 2.319 179.773 177.584 -0.217 0.000 1.181 10 A CA 1.779 53.618 52.037 -0.329 0.000 0.620 10 A CB -0.433 18.369 19.000 -0.330 0.000 0.819 10 A HN 0.508 nan 8.150 nan 0.000 0.442 11 K N -0.226 120.064 120.400 -0.183 0.000 2.002 11 K HA -0.143 4.177 4.320 0.001 0.000 0.209 11 K C 2.228 178.737 176.600 -0.152 0.000 1.048 11 K CA 1.604 57.808 56.287 -0.139 0.000 0.930 11 K CB -0.180 32.258 32.500 -0.103 0.000 0.714 11 K HN 0.461 nan 8.250 nan 0.000 0.438 12 K N 1.088 121.385 120.400 -0.172 0.000 2.074 12 K HA -0.163 4.157 4.320 0.001 0.000 0.209 12 K C 1.869 178.358 176.600 -0.184 0.000 1.048 12 K CA 1.426 57.610 56.287 -0.171 0.000 0.926 12 K CB -0.008 32.374 32.500 -0.197 0.000 0.713 12 K HN -0.049 nan 8.250 nan 0.000 0.444 13 V N 1.614 121.399 119.914 -0.216 0.000 2.626 13 V HA -0.205 3.915 4.120 0.001 0.000 0.252 13 V C 2.204 178.204 176.094 -0.157 0.000 1.067 13 V CA 1.250 63.445 62.300 -0.174 0.000 1.081 13 V CB -0.275 31.441 31.823 -0.178 0.000 0.686 13 V HN 0.329 nan 8.190 nan 0.000 0.468 14 L N -0.429 120.683 121.223 -0.184 0.000 2.072 14 L HA -0.103 4.238 4.340 0.001 0.000 0.205 14 L C 2.299 179.033 176.870 -0.226 0.000 1.079 14 L CA 1.449 56.150 54.840 -0.232 0.000 0.752 14 L CB -0.488 41.459 42.059 -0.187 0.000 0.906 14 L HN 0.363 nan 8.230 nan 0.000 0.436 15 D N -0.112 120.190 120.400 -0.164 0.000 2.146 15 D HA -0.119 4.522 4.640 0.001 0.000 0.209 15 D C 1.902 178.122 176.300 -0.134 0.000 0.973 15 D CA 1.172 55.092 54.000 -0.133 0.000 0.860 15 D CB -0.061 40.677 40.800 -0.102 0.000 1.015 15 D HN 0.348 nan 8.370 nan 0.000 0.465 16 E N 0.725 120.836 120.200 -0.148 0.000 2.447 16 E HA 0.183 4.533 4.350 0.001 0.000 0.195 16 E C 1.087 177.508 176.600 -0.299 0.000 1.028 16 E CA -0.106 56.175 56.400 -0.198 0.000 0.876 16 E CB 0.270 29.880 29.700 -0.150 0.000 0.885 16 E HN 0.045 nan 8.360 nan 0.000 0.500 17 G N 1.509 110.207 108.800 -0.170 0.000 2.305 17 G HA2 -0.068 3.892 3.960 0.001 0.000 0.243 17 G HA3 -0.068 3.892 3.960 0.001 0.000 0.243 17 G C -0.438 174.475 174.900 0.022 0.000 1.288 17 G CA -0.114 44.950 45.100 -0.060 0.000 0.901 17 G HN 0.186 nan 8.290 nan 0.000 0.516 18 H N 1.682 120.835 119.070 0.138 0.000 2.527 18 H HA 0.152 4.709 4.556 0.001 0.000 0.321 18 H C -0.147 175.203 175.328 0.036 0.000 1.087 18 H CA -0.847 55.276 56.048 0.124 0.000 1.337 18 H CB 1.294 31.093 29.762 0.063 0.000 1.440 18 H HN 0.419 nan 8.280 nan 0.000 0.490 19 F N 3.427 123.392 119.950 0.024 0.000 2.571 19 F HA 0.091 4.618 4.527 0.001 0.000 0.384 19 F C 0.411 176.122 175.800 -0.148 0.000 1.058 19 F CA 0.487 58.319 58.000 -0.281 0.000 1.200 19 F CB 0.181 39.011 39.000 -0.283 0.000 1.077 19 F HN 0.340 nan 8.300 nan 0.000 0.558 20 K N 8.825 128.875 120.400 -0.583 0.000 2.443 20 K HA 0.487 4.808 4.320 0.001 0.000 0.252 20 K C -2.945 173.351 176.600 -0.507 0.000 0.933 20 K CA -2.209 53.885 56.287 -0.322 0.000 0.792 20 K CB 2.144 34.506 32.500 -0.229 0.000 1.185 20 K HN 0.271 nan 8.250 nan 0.000 0.425 21 P HA 0.110 nan 4.420 nan 0.000 0.276 21 P C -1.366 175.808 177.300 -0.209 0.000 1.244 21 P CA -0.072 62.924 63.100 -0.173 0.000 0.801 21 P CB 1.050 32.757 31.700 0.011 0.000 1.006 22 D N 0.876 121.161 120.400 -0.192 0.000 2.493 22 D HA 0.156 4.796 4.640 0.001 0.000 0.239 22 D C 1.185 177.353 176.300 -0.221 0.000 1.049 22 D CA -0.823 53.059 54.000 -0.195 0.000 1.008 22 D CB 1.574 42.253 40.800 -0.200 0.000 1.398 22 D HN 0.339 nan 8.370 nan 0.000 0.513 23 R N -0.421 119.960 120.500 -0.198 0.000 2.096 23 R HA -0.167 4.173 4.340 0.001 0.000 0.240 23 R C 1.756 177.760 176.300 -0.494 0.000 1.139 23 R CA 2.244 58.177 56.100 -0.279 0.000 0.952 23 R CB -1.798 28.442 30.300 -0.100 0.000 0.854 23 R HN 0.571 nan 8.270 nan 0.000 0.436 24 T N -2.545 111.867 114.554 -0.238 0.000 3.139 24 T HA -0.099 4.251 4.350 0.001 0.000 0.267 24 T C -0.120 174.473 174.700 -0.178 0.000 1.164 24 T CA 1.154 63.148 62.100 -0.178 0.000 1.075 24 T CB -0.621 68.199 68.868 -0.081 0.000 0.904 24 T HN 0.739 nan 8.240 nan 0.000 0.540 25 H N -0.776 118.255 119.070 -0.065 0.000 3.109 25 H HA -0.118 4.439 4.556 0.001 0.000 0.245 25 H C -0.090 175.212 175.328 -0.044 0.000 1.187 25 H CA 0.913 56.919 56.048 -0.069 0.000 1.136 25 H CB -2.504 27.183 29.762 -0.124 0.000 1.243 25 H HN 0.429 nan 8.280 nan 0.000 0.328 26 T N 0.133 114.707 114.554 0.034 0.000 2.902 26 T HA 0.545 4.896 4.350 0.001 0.000 0.283 26 T C 1.263 176.001 174.700 0.062 0.000 1.009 26 T CA -0.125 62.014 62.100 0.065 0.000 1.051 26 T CB 1.749 70.651 68.868 0.057 0.000 0.999 26 T HN 0.470 nan 8.240 nan 0.000 0.474 27 G N 1.085 109.918 108.800 0.055 0.000 2.616 27 G HA2 0.573 4.533 3.960 0.001 0.000 0.268 27 G HA3 0.573 4.533 3.960 0.001 0.000 0.268 27 G C -0.323 174.346 174.900 -0.384 0.000 1.213 27 G CA -0.408 44.573 45.100 -0.198 0.000 0.926 27 G HN 0.911 nan 8.290 nan 0.000 0.523 28 T N -3.038 110.987 114.554 -0.882 0.000 2.885 28 T HA 0.502 4.852 4.350 0.001 0.000 0.322 28 T C -1.566 172.630 174.700 -0.840 0.000 1.387 28 T CA -0.778 60.923 62.100 -0.665 0.000 1.041 28 T CB 1.372 69.867 68.868 -0.621 0.000 1.287 28 T HN 0.391 nan 8.240 nan 0.000 0.491 29 Y N 0.837 120.970 120.300 -0.278 0.000 2.341 29 Y HA 0.719 5.269 4.550 0.001 0.000 0.337 29 Y C 0.788 176.604 175.900 -0.141 0.000 1.014 29 Y CA -0.258 57.743 58.100 -0.166 0.000 1.111 29 Y CB 2.144 40.553 38.460 -0.086 0.000 1.194 29 Y HN 0.924 nan 8.280 nan 0.000 0.462 30 S N 4.487 120.184 115.700 -0.004 0.000 2.599 30 S HA 0.867 5.337 4.470 0.001 0.000 0.287 30 S C -1.156 173.465 174.600 0.035 0.000 1.105 30 S CA -0.644 57.558 58.200 0.004 0.000 0.899 30 S CB 0.777 63.955 63.200 -0.037 0.000 1.100 30 S HN 0.616 nan 8.310 nan 0.000 0.482 31 I N 0.005 120.595 120.570 0.034 0.000 2.865 31 I HA 0.748 4.918 4.170 0.001 0.000 0.302 31 I C -1.873 174.343 176.117 0.165 0.000 1.140 31 I CA -1.012 60.325 61.300 0.062 0.000 1.021 31 I CB 2.025 39.999 38.000 -0.043 0.000 1.233 31 I HN 0.589 nan 8.210 nan 0.000 0.427 32 F N 4.190 124.161 119.950 0.035 0.000 2.449 32 F HA 0.796 5.323 4.527 0.001 0.000 0.342 32 F C 0.371 176.220 175.800 0.082 0.000 1.127 32 F CA -0.166 57.870 58.000 0.059 0.000 0.975 32 F CB 1.374 40.410 39.000 0.060 0.000 1.146 32 F HN 0.980 nan 8.300 nan 0.000 0.444 33 G N 4.146 112.672 108.800 -0.455 0.000 3.405 33 G HA2 0.088 4.048 3.960 0.001 0.000 0.676 33 G HA3 0.088 4.048 3.960 0.001 0.000 0.676 33 G C -1.601 173.287 174.900 -0.020 0.000 1.039 33 G CA -0.204 44.695 45.100 -0.336 0.000 0.855 33 G HN 1.314 nan 8.290 nan 0.000 0.443 34 H N 0.614 119.644 119.070 -0.068 0.000 3.042 34 H HA 0.782 5.338 4.556 0.000 0.000 0.346 34 H C -0.788 174.575 175.328 0.059 0.000 1.294 34 H CA -0.239 55.809 56.048 0.001 0.000 1.141 34 H CB 2.037 31.794 29.762 -0.009 0.000 1.872 34 H HN 0.788 nan 8.280 nan 0.000 0.541 35 Q N 4.042 123.503 119.800 -0.564 0.000 2.281 35 Q HA 0.486 4.826 4.340 0.001 0.000 0.263 35 Q C -1.721 174.053 176.000 -0.377 0.000 0.989 35 Q CA -0.903 54.710 55.803 -0.316 0.000 0.852 35 Q CB 1.586 30.176 28.738 -0.246 0.000 1.337 35 Q HN 0.722 nan 8.270 nan 0.000 0.418 36 M N 1.752 121.230 119.600 -0.203 0.000 2.518 36 M HA 0.710 5.190 4.480 0.001 0.000 0.300 36 M C -1.413 174.685 176.300 -0.338 0.000 1.175 36 M CA -0.997 54.156 55.300 -0.246 0.000 0.890 36 M CB 2.627 35.151 32.600 -0.126 0.000 1.710 36 M HN 0.583 nan 8.290 nan 0.000 0.453 37 R N 1.361 121.594 120.500 -0.445 0.000 2.740 37 R HA 0.850 5.190 4.340 0.001 0.000 0.282 37 R C -1.961 174.023 176.300 -0.526 0.000 0.969 37 R CA -0.618 55.258 56.100 -0.373 0.000 0.918 37 R CB 1.563 31.732 30.300 -0.219 0.000 1.175 37 R HN 0.636 nan 8.270 nan 0.000 0.464 38 F N 0.515 120.465 119.950 -0.000 0.000 2.507 38 F HA 0.201 4.728 4.527 0.000 0.000 0.328 38 F C -0.207 175.630 175.800 0.062 0.000 1.136 38 F CA -1.045 56.993 58.000 0.065 0.000 0.930 38 F CB 1.933 41.014 39.000 0.136 0.000 1.166 38 F HN 0.537 nan 8.300 nan 0.000 0.436 39 D N 4.151 124.658 120.400 0.180 0.000 2.344 39 D HA 0.141 4.782 4.640 0.001 0.000 0.253 39 D C 0.862 177.256 176.300 0.157 0.000 1.255 39 D CA 0.191 54.269 54.000 0.130 0.000 0.894 39 D CB 0.827 41.676 40.800 0.082 0.000 1.067 39 D HN 0.594 nan 8.370 nan 0.000 0.492 40 L N 2.759 124.072 121.223 0.149 0.000 2.633 40 L HA -0.096 4.244 4.340 0.001 0.000 0.235 40 L C 2.010 178.970 176.870 0.151 0.000 1.163 40 L CA 0.528 55.457 54.840 0.150 0.000 0.859 40 L CB -0.387 41.725 42.059 0.087 0.000 0.973 40 L HN 0.363 nan 8.230 nan 0.000 0.451 41 S N -1.837 113.934 115.700 0.118 0.000 2.528 41 S HA 0.033 4.503 4.470 0.001 0.000 0.219 41 S C 1.607 176.273 174.600 0.111 0.000 0.985 41 S CA -0.083 58.183 58.200 0.110 0.000 0.914 41 S CB 0.106 63.356 63.200 0.083 0.000 0.776 41 S HN 0.196 nan 8.310 nan 0.000 0.526 42 K N 1.622 122.091 120.400 0.115 0.000 2.374 42 K HA 0.453 4.774 4.320 0.001 0.000 0.196 42 K C 0.962 177.633 176.600 0.118 0.000 1.023 42 K CA 0.509 56.859 56.287 0.105 0.000 1.103 42 K CB 0.226 32.784 32.500 0.096 0.000 0.848 42 K HN 0.554 nan 8.250 nan 0.000 0.528 43 G N 0.691 109.580 108.800 0.147 0.000 2.351 43 G HA2 -0.015 3.945 3.960 0.001 0.000 0.353 43 G HA3 -0.015 3.945 3.960 0.001 0.000 0.353 43 G C -1.842 173.171 174.900 0.189 0.000 1.358 43 G CA -1.138 44.057 45.100 0.158 0.000 0.995 43 G HN -0.006 nan 8.290 nan 0.000 0.611 44 F N 1.820 121.777 119.950 0.012 0.000 2.411 44 F HA 0.619 5.147 4.527 0.000 0.000 0.350 44 F C -1.524 174.229 175.800 -0.079 0.000 1.114 44 F CA -2.321 55.651 58.000 -0.047 0.000 1.135 44 F CB 2.132 41.025 39.000 -0.180 0.000 1.120 44 F HN 0.148 nan 8.300 nan 0.000 0.495 45 P HA 0.035 nan 4.420 nan 0.000 0.261 45 P C -0.720 176.318 177.300 -0.435 0.000 1.650 45 P CA 0.183 62.994 63.100 -0.482 0.000 0.846 45 P CB -0.250 30.994 31.700 -0.760 0.000 1.758 46 L N 0.470 121.550 121.223 -0.238 0.000 2.281 46 L HA 0.194 4.535 4.340 0.001 0.000 0.285 46 L C 0.020 176.850 176.870 -0.066 0.000 1.074 46 L CA -0.524 54.188 54.840 -0.212 0.000 0.817 46 L CB 0.130 41.967 42.059 -0.370 0.000 1.168 46 L HN -0.029 nan 8.230 nan 0.000 0.434 47 L N 4.562 125.736 121.223 -0.082 0.000 2.525 47 L HA 0.055 4.396 4.340 0.001 0.000 0.278 47 L C 1.403 178.392 176.870 0.198 0.000 1.218 47 L CA 0.469 55.313 54.840 0.006 0.000 0.878 47 L CB 0.322 42.306 42.059 -0.126 0.000 1.127 47 L HN 0.845 nan 8.230 nan 0.000 0.492 48 T N -4.005 110.654 114.554 0.174 0.000 3.037 48 T HA -0.070 4.280 4.350 0.001 0.000 0.252 48 T C 1.484 176.284 174.700 0.166 0.000 1.073 48 T CA 0.499 62.698 62.100 0.165 0.000 1.091 48 T CB -0.161 68.796 68.868 0.149 0.000 0.935 48 T HN 0.733 nan 8.240 nan 0.000 0.488 49 T N -0.696 113.902 114.554 0.074 0.000 3.163 49 T HA 0.213 4.564 4.350 0.001 0.000 0.260 49 T C 0.317 174.995 174.700 -0.037 0.000 1.156 49 T CA -0.021 62.019 62.100 -0.099 0.000 1.072 49 T CB -0.372 68.404 68.868 -0.153 0.000 0.937 49 T HN 0.586 nan 8.240 nan 0.000 0.528 50 K N 0.381 120.815 120.400 0.057 0.000 2.583 50 K HA 0.301 4.621 4.320 0.001 0.000 0.260 50 K C -1.651 174.994 176.600 0.074 0.000 0.931 50 K CA -0.752 55.572 56.287 0.063 0.000 0.849 50 K CB 1.688 34.200 32.500 0.020 0.000 1.347 50 K HN 0.025 nan 8.250 nan 0.000 0.425 51 K N 3.444 123.889 120.400 0.076 0.000 2.349 51 K HA 0.225 4.546 4.320 0.001 0.000 0.289 51 K C -1.065 175.586 176.600 0.085 0.000 1.064 51 K CA -0.401 55.951 56.287 0.108 0.000 0.947 51 K CB 0.809 33.349 32.500 0.067 0.000 1.007 51 K HN 0.311 nan 8.250 nan 0.000 0.478 52 V N 6.994 126.972 119.914 0.107 0.000 2.513 52 V HA 0.316 4.436 4.120 0.001 0.000 0.299 52 V C -2.235 173.819 176.094 -0.067 0.000 1.035 52 V CA -2.112 60.102 62.300 -0.144 0.000 0.889 52 V CB 1.546 33.151 31.823 -0.364 0.000 0.988 52 V HN 0.810 nan 8.190 nan 0.000 0.440 53 P HA 0.177 nan 4.420 nan 0.000 0.273 53 P C 0.283 177.622 177.300 0.065 0.000 1.428 53 P CA -0.181 62.957 63.100 0.063 0.000 0.995 53 P CB 0.117 31.906 31.700 0.149 0.000 1.286 54 F N 3.409 123.284 119.950 -0.125 0.000 2.234 54 F HA -0.019 4.508 4.527 0.001 0.000 0.299 54 F C 2.118 177.871 175.800 -0.078 0.000 1.087 54 F CA 1.894 59.803 58.000 -0.152 0.000 1.340 54 F CB -0.694 38.168 39.000 -0.230 0.000 1.031 54 F HN 0.309 nan 8.300 nan 0.000 0.500 55 G N 0.382 109.162 108.800 -0.034 0.000 2.432 55 G HA2 -0.198 3.763 3.960 0.001 0.000 0.219 55 G HA3 -0.198 3.763 3.960 0.001 0.000 0.219 55 G C 1.802 176.627 174.900 -0.125 0.000 1.135 55 G CA 0.932 45.962 45.100 -0.117 0.000 0.767 55 G HN 0.418 nan 8.290 nan 0.000 0.550 56 L N 0.235 121.445 121.223 -0.022 0.000 2.072 56 L HA 0.009 4.349 4.340 0.001 0.000 0.205 56 L C 2.762 179.635 176.870 0.005 0.000 1.079 56 L CA 1.076 55.938 54.840 0.036 0.000 0.752 56 L CB -0.419 41.759 42.059 0.198 0.000 0.906 56 L HN 0.404 nan 8.230 nan 0.000 0.436 57 I N -1.098 119.465 120.570 -0.012 0.000 2.439 57 I HA -0.206 3.964 4.170 0.001 0.000 0.251 57 I C 2.428 178.385 176.117 -0.266 0.000 1.139 57 I CA 1.522 62.792 61.300 -0.050 0.000 1.438 57 I CB -0.394 37.624 38.000 0.029 0.000 1.085 57 I HN 0.093 nan 8.210 nan 0.000 0.427 58 K N 1.345 121.460 120.400 -0.476 0.000 2.007 58 K HA -0.144 4.176 4.320 0.001 0.000 0.206 58 K C 2.295 178.728 176.600 -0.278 0.000 1.047 58 K CA 1.826 57.818 56.287 -0.492 0.000 0.937 58 K CB -0.322 31.769 32.500 -0.682 0.000 0.718 58 K HN 0.572 nan 8.250 nan 0.000 0.438 59 S N 0.440 115.994 115.700 -0.243 0.000 2.382 59 S HA -0.203 4.268 4.470 0.001 0.000 0.228 59 S C 2.007 176.535 174.600 -0.120 0.000 1.027 59 S CA 1.411 59.482 58.200 -0.214 0.000 0.991 59 S CB -0.317 62.703 63.200 -0.300 0.000 0.823 59 S HN 0.489 nan 8.310 nan 0.000 0.469 60 E N 0.596 120.691 120.200 -0.175 0.000 2.072 60 E HA -0.110 4.240 4.350 0.001 0.000 0.191 60 E C 2.045 178.306 176.600 -0.566 0.000 0.985 60 E CA 1.079 57.324 56.400 -0.258 0.000 0.801 60 E CB -0.193 29.404 29.700 -0.172 0.000 0.750 60 E HN 0.506 nan 8.360 nan 0.000 0.452 61 L N 0.924 121.902 121.223 -0.408 0.000 2.141 61 L HA -0.121 4.219 4.340 0.001 0.000 0.209 61 L C 2.140 178.914 176.870 -0.160 0.000 1.094 61 L CA 1.247 55.912 54.840 -0.291 0.000 0.763 61 L CB -0.189 41.795 42.059 -0.125 0.000 0.908 61 L HN 0.198 nan 8.230 nan 0.000 0.437 62 L N -2.250 118.864 121.223 -0.182 0.000 2.056 62 L HA -0.220 4.120 4.340 0.001 0.000 0.207 62 L C 2.359 178.856 176.870 -0.621 0.000 1.078 62 L CA 1.422 56.079 54.840 -0.304 0.000 0.749 62 L CB -0.780 41.162 42.059 -0.196 0.000 0.901 62 L HN 0.509 nan 8.230 nan 0.000 0.433 63 W N 0.888 121.816 121.300 -0.621 0.000 2.321 63 W HA -0.270 4.391 4.660 0.000 0.000 0.306 63 W C 2.268 178.576 176.519 -0.352 0.000 1.217 63 W CA 1.449 58.405 57.345 -0.648 0.000 1.257 63 W CB -0.405 28.868 29.460 -0.312 0.000 1.145 63 W HN 0.013 nan 8.180 nan 0.000 0.509 64 F N 0.213 119.985 119.950 -0.297 0.000 2.075 64 F HA -0.181 4.346 4.527 0.001 0.000 0.297 64 F C 2.422 178.083 175.800 -0.231 0.000 1.113 64 F CA 1.278 58.985 58.000 -0.488 0.000 1.218 64 F CB -1.632 36.995 39.000 -0.621 0.000 0.984 64 F HN -0.161 nan 8.300 nan 0.000 0.472 65 L N -0.784 120.547 121.223 0.181 0.000 2.189 65 L HA -0.265 4.075 4.340 0.001 0.000 0.214 65 L C 2.173 179.163 176.870 0.201 0.000 1.097 65 L CA 1.533 56.567 54.840 0.324 0.000 0.764 65 L CB -0.845 41.453 42.059 0.398 0.000 0.900 65 L HN 0.348 nan 8.230 nan 0.000 0.436 66 H N -1.006 118.017 119.070 -0.078 0.000 2.548 66 H HA 0.061 4.618 4.556 0.000 0.000 0.268 66 H C 1.667 176.847 175.328 -0.245 0.000 0.975 66 H CA 0.152 56.093 56.048 -0.177 0.000 1.195 66 H CB 0.268 29.886 29.762 -0.241 0.000 1.397 66 H HN 0.488 nan 8.280 nan 0.000 0.572 67 G N 1.626 110.336 108.800 -0.150 0.000 2.148 67 G HA2 -0.282 3.678 3.960 0.001 0.000 0.254 67 G HA3 -0.282 3.678 3.960 0.001 0.000 0.254 67 G C -0.129 174.594 174.900 -0.295 0.000 0.981 67 G CA 0.350 45.319 45.100 -0.217 0.000 0.670 67 G HN 0.427 nan 8.290 nan 0.000 0.528 68 D N 0.273 120.444 120.400 -0.383 0.000 2.372 68 D HA 0.500 5.140 4.640 0.001 0.000 0.243 68 D C 1.638 177.498 176.300 -0.733 0.000 1.121 68 D CA 0.960 54.712 54.000 -0.415 0.000 0.898 68 D CB 0.895 41.514 40.800 -0.301 0.000 1.202 68 D HN 0.393 nan 8.370 nan 0.000 0.428 69 T N -0.564 113.778 114.554 -0.354 0.000 3.144 69 T HA 0.147 4.497 4.350 0.001 0.000 0.290 69 T C 0.358 175.153 174.700 0.158 0.000 0.966 69 T CA -0.671 61.252 62.100 -0.294 0.000 0.907 69 T CB -0.029 68.706 68.868 -0.221 0.000 1.152 69 T HN 0.228 nan 8.240 nan 0.000 0.532 70 N N 1.671 120.583 118.700 0.353 0.000 2.425 70 N HA 0.278 5.018 4.740 0.001 0.000 0.268 70 N C 0.884 176.657 175.510 0.439 0.000 0.991 70 N CA -0.535 52.726 53.050 0.351 0.000 0.931 70 N CB 1.086 39.693 38.487 0.200 0.000 1.130 70 N HN -0.094 nan 8.380 nan 0.000 0.493 71 I N 3.392 124.124 120.570 0.270 0.000 2.399 71 I HA -0.266 3.905 4.170 0.001 0.000 0.254 71 I C 2.430 178.541 176.117 -0.009 0.000 1.146 71 I CA 0.972 62.317 61.300 0.075 0.000 1.412 71 I CB -0.829 37.269 38.000 0.165 0.000 1.076 71 I HN 0.674 nan 8.210 nan 0.000 0.432 72 R N 0.394 120.925 120.500 0.052 0.000 2.119 72 R HA -0.275 4.066 4.340 0.001 0.000 0.246 72 R C 2.485 178.806 176.300 0.035 0.000 1.146 72 R CA 2.041 58.150 56.100 0.015 0.000 0.962 72 R CB -0.631 29.691 30.300 0.038 0.000 0.863 72 R HN 0.299 nan 8.270 nan 0.000 0.442 73 F N 0.957 120.898 119.950 -0.016 0.000 2.171 73 F HA -0.114 4.413 4.527 0.000 0.000 0.300 73 F C 1.732 177.505 175.800 -0.045 0.000 1.090 73 F CA 1.273 59.292 58.000 0.032 0.000 1.293 73 F CB -0.066 39.021 39.000 0.146 0.000 1.013 73 F HN 0.000 nan 8.300 nan 0.000 0.486 74 L N -0.193 120.869 121.223 -0.269 0.000 2.005 74 L HA -0.226 4.114 4.340 0.001 0.000 0.207 74 L C 2.505 179.168 176.870 -0.346 0.000 1.072 74 L CA 1.285 55.876 54.840 -0.416 0.000 0.744 74 L CB -0.917 40.815 42.059 -0.545 0.000 0.895 74 L HN 0.198 nan 8.230 nan 0.000 0.433 75 L N -0.548 120.487 121.223 -0.312 0.000 2.079 75 L HA -0.255 4.085 4.340 0.001 0.000 0.210 75 L C 2.602 179.292 176.870 -0.300 0.000 1.081 75 L CA 1.286 55.922 54.840 -0.342 0.000 0.752 75 L CB -0.510 41.412 42.059 -0.228 0.000 0.896 75 L HN 0.382 nan 8.230 nan 0.000 0.433 76 Q N -0.997 118.630 119.800 -0.288 0.000 2.364 76 Q HA -0.172 4.168 4.340 0.001 0.000 0.207 76 Q C 0.986 176.659 176.000 -0.545 0.000 0.970 76 Q CA 1.045 56.629 55.803 -0.364 0.000 0.888 76 Q CB 0.022 28.539 28.738 -0.368 0.000 0.951 76 Q HN 0.611 nan 8.270 nan 0.000 0.469 77 H N -0.949 117.880 119.070 -0.401 0.000 2.542 77 H HA 0.308 4.865 4.556 0.000 0.000 0.283 77 H C -0.429 174.738 175.328 -0.268 0.000 1.059 77 H CA -0.231 55.605 56.048 -0.352 0.000 1.162 77 H CB 0.526 30.009 29.762 -0.466 0.000 1.539 77 H HN 0.028 nan 8.280 nan 0.000 0.543 78 R N 0.561 120.927 120.500 -0.222 0.000 3.531 78 R HA -0.173 4.167 4.340 0.001 0.000 0.280 78 R C -0.673 175.494 176.300 -0.221 0.000 1.130 78 R CA 0.303 56.285 56.100 -0.197 0.000 0.757 78 R CB -1.739 28.525 30.300 -0.060 0.000 1.218 78 R HN 0.243 nan 8.270 nan 0.000 0.454 79 N N 0.534 119.024 118.700 -0.350 0.000 2.511 79 N HA 0.113 4.854 4.740 0.001 0.000 0.249 79 N C 0.025 175.336 175.510 -0.333 0.000 0.971 79 N CA -0.392 52.515 53.050 -0.239 0.000 0.938 79 N CB 0.643 39.017 38.487 -0.189 0.000 1.131 79 N HN 0.234 nan 8.380 nan 0.000 0.505 80 H N 3.815 122.870 119.070 -0.026 0.000 2.549 80 H HA 0.199 4.756 4.556 0.000 0.000 0.279 80 H C 1.536 176.869 175.328 0.007 0.000 1.018 80 H CA -0.087 55.958 56.048 -0.007 0.000 1.175 80 H CB 1.056 30.799 29.762 -0.031 0.000 1.485 80 H HN 0.547 nan 8.280 nan 0.000 0.543 81 I N -0.424 120.182 120.570 0.060 0.000 2.236 81 I HA -0.289 3.882 4.170 0.001 0.000 0.249 81 I C 1.306 177.338 176.117 -0.142 0.000 1.102 81 I CA 1.774 63.025 61.300 -0.082 0.000 1.365 81 I CB -0.122 37.792 38.000 -0.144 0.000 1.051 81 I HN 0.289 nan 8.210 nan 0.000 0.420 82 W N 0.185 121.563 121.300 0.131 0.000 3.220 82 W HA 0.104 4.765 4.660 0.000 0.000 0.328 82 W C 1.716 178.411 176.519 0.294 0.000 1.205 82 W CA -0.399 57.129 57.345 0.305 0.000 1.773 82 W CB -0.344 29.287 29.460 0.284 0.000 1.086 82 W HN -0.001 nan 8.180 nan 0.000 0.622 83 D N 1.123 121.736 120.400 0.356 0.000 2.149 83 D HA -0.236 4.405 4.640 0.001 0.000 0.194 83 D C 1.902 178.355 176.300 0.256 0.000 1.001 83 D CA 1.765 55.962 54.000 0.329 0.000 0.849 83 D CB -0.248 40.701 40.800 0.248 0.000 0.939 83 D HN 0.153 nan 8.370 nan 0.000 0.449 84 E N -0.147 120.124 120.200 0.118 0.000 2.070 84 E HA -0.206 4.144 4.350 0.001 0.000 0.197 84 E C 2.373 179.003 176.600 0.050 0.000 1.004 84 E CA 0.992 57.411 56.400 0.032 0.000 0.805 84 E CB -0.740 28.816 29.700 -0.239 0.000 0.744 84 E HN 0.572 nan 8.360 nan 0.000 0.451 85 W N 1.207 122.714 121.300 0.345 0.000 2.358 85 W HA -0.104 4.556 4.660 0.000 0.000 0.303 85 W C 2.704 179.401 176.519 0.298 0.000 1.208 85 W CA 0.989 58.531 57.345 0.329 0.000 1.274 85 W CB -0.422 29.275 29.460 0.394 0.000 1.138 85 W HN 0.108 nan 8.180 nan 0.000 0.515 86 A N -0.278 122.854 122.820 0.519 0.000 1.897 86 A HA -0.174 4.147 4.320 0.001 0.000 0.215 86 A C 1.759 179.432 177.584 0.149 0.000 1.181 86 A CA 1.300 53.612 52.037 0.457 0.000 0.620 86 A CB -1.263 18.117 19.000 0.634 0.000 0.821 86 A HN 0.335 nan 8.150 nan 0.000 0.443 87 F N 1.359 121.074 119.950 -0.392 0.000 2.161 87 F HA -0.171 4.356 4.527 0.001 0.000 0.300 87 F C 2.088 177.653 175.800 -0.391 0.000 1.089 87 F CA 2.071 59.507 58.000 -0.941 0.000 1.282 87 F CB -0.263 38.274 39.000 -0.770 0.000 1.010 87 F HN 0.390 nan 8.300 nan 0.000 0.485 88 E N 0.225 120.373 120.200 -0.087 0.000 2.058 88 E HA -0.268 4.083 4.350 0.001 0.000 0.194 88 E C 2.184 178.722 176.600 -0.103 0.000 0.997 88 E CA 1.651 58.039 56.400 -0.020 0.000 0.801 88 E CB -0.248 29.584 29.700 0.221 0.000 0.746 88 E HN 0.423 nan 8.360 nan 0.000 0.450 89 K N 0.472 120.901 120.400 0.049 0.000 2.063 89 K HA -0.188 4.133 4.320 0.001 0.000 0.208 89 K C 1.838 178.486 176.600 0.080 0.000 1.048 89 K CA 1.514 57.887 56.287 0.143 0.000 0.928 89 K CB -0.289 32.397 32.500 0.310 0.000 0.713 89 K HN 0.358 nan 8.250 nan 0.000 0.442 90 W N 1.023 122.107 121.300 -0.360 0.000 2.329 90 W HA -0.306 4.354 4.660 0.001 0.000 0.324 90 W C 1.618 177.743 176.519 -0.657 0.000 1.222 90 W CA 1.170 58.118 57.345 -0.661 0.000 1.270 90 W CB -0.366 28.747 29.460 -0.579 0.000 1.167 90 W HN -0.149 nan 8.180 nan 0.000 0.467 91 V N 1.762 121.047 119.914 -1.048 0.000 2.250 91 V HA -0.347 3.773 4.120 0.001 0.000 0.250 91 V C 1.973 177.663 176.094 -0.674 0.000 1.060 91 V CA 2.305 63.755 62.300 -1.417 0.000 1.030 91 V CB -0.904 30.180 31.823 -1.232 0.000 0.643 91 V HN 0.170 nan 8.190 nan 0.000 0.445 92 K N 0.836 121.029 120.400 -0.345 0.000 2.589 92 K HA 0.086 4.406 4.320 0.001 0.000 0.204 92 K C 0.685 177.244 176.600 -0.069 0.000 1.029 92 K CA 0.159 56.361 56.287 -0.143 0.000 1.177 92 K CB -0.066 32.402 32.500 -0.054 0.000 0.902 92 K HN 0.639 nan 8.250 nan 0.000 0.501 93 S N 0.218 115.851 115.700 -0.111 0.000 2.617 93 S HA 0.086 4.556 4.470 0.001 0.000 0.283 93 S C 0.643 175.224 174.600 -0.032 0.000 1.189 93 S CA -0.753 57.464 58.200 0.028 0.000 1.036 93 S CB 1.591 64.913 63.200 0.203 0.000 1.014 93 S HN 0.245 nan 8.310 nan 0.000 0.522 94 D N 0.441 120.866 120.400 0.042 0.000 2.310 94 D HA -0.165 4.475 4.640 0.001 0.000 0.212 94 D C 1.147 177.417 176.300 -0.050 0.000 0.965 94 D CA 1.130 55.137 54.000 0.011 0.000 0.879 94 D CB -0.284 40.554 40.800 0.064 0.000 0.921 94 D HN 0.881 nan 8.370 nan 0.000 0.510 95 E N -0.913 119.281 120.200 -0.010 0.000 2.463 95 E HA -0.036 4.315 4.350 0.001 0.000 0.193 95 E C -0.378 175.970 176.600 -0.420 0.000 1.041 95 E CA -0.718 55.663 56.400 -0.032 0.000 0.879 95 E CB -0.289 29.601 29.700 0.316 0.000 0.997 95 E HN 0.393 nan 8.360 nan 0.000 0.478 96 Y N 1.970 121.734 120.300 -0.892 0.000 2.365 96 Y HA 0.247 4.797 4.550 0.001 0.000 0.340 96 Y C -1.154 174.126 175.900 -1.034 0.000 1.016 96 Y CA -0.667 56.648 58.100 -1.308 0.000 1.196 96 Y CB 0.416 38.024 38.460 -1.419 0.000 1.167 96 Y HN -0.020 nan 8.280 nan 0.000 0.509 97 H N 4.233 122.693 119.070 -1.017 0.000 2.906 97 H HA 0.681 5.237 4.556 0.001 0.000 0.324 97 H C 0.073 174.918 175.328 -0.805 0.000 0.973 97 H CA -0.269 55.317 56.048 -0.770 0.000 1.321 97 H CB 1.284 30.859 29.762 -0.312 0.000 1.535 97 H HN 0.965 nan 8.280 nan 0.000 0.518 98 G N 2.538 110.872 108.800 -0.777 0.000 2.320 98 G HA2 0.214 4.174 3.960 0.001 0.000 0.296 98 G HA3 0.214 4.174 3.960 0.001 0.000 0.296 98 G C -2.824 171.984 174.900 -0.154 0.000 1.306 98 G CA -1.175 43.712 45.100 -0.355 0.000 0.836 98 G HN 0.325 nan 8.290 nan 0.000 0.517 99 P HA 0.227 nan 4.420 nan 0.000 0.269 99 P C -0.588 176.839 177.300 0.213 0.000 1.211 99 P CA 0.053 63.225 63.100 0.120 0.000 0.781 99 P CB 0.454 32.230 31.700 0.127 0.000 0.877 100 D N 1.725 122.241 120.400 0.194 0.000 2.417 100 D HA 0.047 4.687 4.640 0.001 0.000 0.250 100 D C -0.066 176.426 176.300 0.321 0.000 1.166 100 D CA 0.409 54.534 54.000 0.208 0.000 0.881 100 D CB 0.116 40.999 40.800 0.138 0.000 1.164 100 D HN 0.098 nan 8.370 nan 0.000 0.467 101 M N 3.247 123.014 119.600 0.278 0.000 2.963 101 M HA 0.102 4.582 4.480 0.001 0.000 0.350 101 M C -0.261 176.248 176.300 0.349 0.000 1.253 101 M CA -0.327 55.221 55.300 0.414 0.000 0.856 101 M CB 0.009 32.747 32.600 0.231 0.000 1.356 101 M HN 0.262 nan 8.290 nan 0.000 0.510 102 T N 1.860 116.514 114.554 0.167 0.000 2.799 102 T HA 0.023 4.373 4.350 0.001 0.000 0.296 102 T C 0.664 175.314 174.700 -0.083 0.000 0.947 102 T CA 0.397 62.516 62.100 0.031 0.000 1.141 102 T CB 0.315 69.171 68.868 -0.021 0.000 0.891 102 T HN 0.429 nan 8.240 nan 0.000 0.533 103 D N 2.173 122.465 120.400 -0.181 0.000 2.697 103 D HA -0.196 4.444 4.640 0.001 0.000 0.238 103 D C 0.750 176.791 176.300 -0.433 0.000 1.152 103 D CA 0.320 54.059 54.000 -0.436 0.000 0.666 103 D CB -0.969 39.541 40.800 -0.482 0.000 1.037 103 D HN 0.692 nan 8.370 nan 0.000 0.423 104 F N -1.294 118.601 119.950 -0.091 0.000 2.408 104 F HA 0.103 4.630 4.527 0.000 0.000 0.300 104 F C 1.992 177.671 175.800 -0.202 0.000 1.090 104 F CA 0.785 58.826 58.000 0.069 0.000 1.427 104 F CB -0.891 38.200 39.000 0.151 0.000 1.070 104 F HN 0.067 nan 8.300 nan 0.000 0.549 105 G N 1.680 110.079 108.800 -0.667 0.000 2.705 105 G HA2 -0.237 3.723 3.960 0.001 0.000 0.214 105 G HA3 -0.237 3.723 3.960 0.001 0.000 0.214 105 G C 0.960 175.730 174.900 -0.217 0.000 1.321 105 G CA 0.758 45.596 45.100 -0.436 0.000 0.826 105 G HN 0.690 nan 8.290 nan 0.000 0.595 106 H N 0.208 119.169 119.070 -0.183 0.000 2.930 106 H HA 0.394 4.950 4.556 0.000 0.000 0.307 106 H C 1.481 176.729 175.328 -0.132 0.000 1.247 106 H CA 0.352 56.328 56.048 -0.119 0.000 1.181 106 H CB 0.052 29.761 29.762 -0.089 0.000 1.390 106 H HN 0.475 nan 8.280 nan 0.000 0.549 107 R N -0.164 120.231 120.500 -0.175 0.000 2.561 107 R HA 0.008 4.348 4.340 0.001 0.000 0.213 107 R C 1.780 178.046 176.300 -0.056 0.000 0.885 107 R CA 0.606 56.544 56.100 -0.268 0.000 1.002 107 R CB 0.355 30.274 30.300 -0.634 0.000 1.432 107 R HN 0.160 nan 8.270 nan 0.000 0.651 108 S N 0.256 116.025 115.700 0.115 0.000 2.395 108 S HA -0.033 4.438 4.470 0.001 0.000 0.225 108 S C 1.481 176.147 174.600 0.111 0.000 1.027 108 S CA 0.804 59.135 58.200 0.218 0.000 0.965 108 S CB 0.073 63.261 63.200 -0.019 0.000 0.812 108 S HN 0.383 nan 8.310 nan 0.000 0.482 109 Q N -0.314 119.524 119.800 0.064 0.000 2.500 109 Q HA -0.017 4.323 4.340 0.001 0.000 0.213 109 Q C 1.264 177.300 176.000 0.060 0.000 0.974 109 Q CA 0.650 56.493 55.803 0.067 0.000 0.918 109 Q CB 0.191 28.963 28.738 0.057 0.000 0.980 109 Q HN 0.411 nan 8.270 nan 0.000 0.505 110 K N 0.158 120.589 120.400 0.051 0.000 2.494 110 K HA 0.064 4.385 4.320 0.001 0.000 0.244 110 K C 0.392 177.022 176.600 0.050 0.000 1.137 110 K CA 0.057 56.365 56.287 0.036 0.000 0.872 110 K CB -0.781 31.723 32.500 0.007 0.000 1.456 110 K HN -0.060 nan 8.250 nan 0.000 0.435 111 D N 2.980 123.411 120.400 0.052 0.000 2.401 111 D HA 0.072 4.713 4.640 0.001 0.000 0.254 111 D C -1.950 174.423 176.300 0.122 0.000 1.192 111 D CA -1.681 52.367 54.000 0.080 0.000 0.885 111 D CB 1.356 42.202 40.800 0.077 0.000 1.147 111 D HN -0.103 nan 8.370 nan 0.000 0.478 112 P HA -0.010 nan 4.420 nan 0.000 0.231 112 P C 0.691 178.032 177.300 0.069 0.000 1.168 112 P CA 0.438 63.585 63.100 0.077 0.000 0.779 112 P CB 0.397 32.134 31.700 0.062 0.000 0.844 113 E N -0.990 119.263 120.200 0.088 0.000 2.076 113 E HA -0.106 4.244 4.350 0.001 0.000 0.190 113 E C 1.781 178.438 176.600 0.096 0.000 0.979 113 E CA 0.871 57.318 56.400 0.078 0.000 0.807 113 E CB -1.003 28.746 29.700 0.082 0.000 0.761 113 E HN 0.293 nan 8.360 nan 0.000 0.454 114 F N 2.200 122.148 119.950 -0.005 0.000 2.098 114 F HA -0.008 4.519 4.527 0.001 0.000 0.294 114 F C 2.368 178.153 175.800 -0.025 0.000 1.107 114 F CA 1.384 59.384 58.000 -0.001 0.000 1.234 114 F CB -0.422 38.575 39.000 -0.005 0.000 1.002 114 F HN -0.014 nan 8.300 nan 0.000 0.472 115 A N 0.666 123.492 122.820 0.009 0.000 1.958 115 A HA -0.234 4.086 4.320 0.001 0.000 0.221 115 A C 2.381 179.672 177.584 -0.488 0.000 1.178 115 A CA 2.240 54.150 52.037 -0.211 0.000 0.642 115 A CB -1.651 17.331 19.000 -0.029 0.000 0.816 115 A HN 0.576 nan 8.150 nan 0.000 0.453 116 A N -1.080 121.601 122.820 -0.231 0.000 1.897 116 A HA 0.049 4.370 4.320 0.001 0.000 0.215 116 A C 2.317 179.788 177.584 -0.190 0.000 1.181 116 A CA 1.647 53.590 52.037 -0.157 0.000 0.620 116 A CB -0.964 18.012 19.000 -0.040 0.000 0.821 116 A HN 0.899 nan 8.150 nan 0.000 0.443 117 V N -1.143 118.642 119.914 -0.215 0.000 2.667 117 V HA -0.173 3.947 4.120 0.001 0.000 0.252 117 V C 2.142 178.078 176.094 -0.263 0.000 1.065 117 V CA 2.207 64.395 62.300 -0.187 0.000 1.083 117 V CB -0.725 31.017 31.823 -0.135 0.000 0.692 117 V HN 0.677 nan 8.190 nan 0.000 0.468 118 Y N 1.200 121.131 120.300 -0.616 0.000 2.145 118 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 118 Y C 2.436 178.104 175.900 -0.387 0.000 1.145 118 Y CA 2.289 60.023 58.100 -0.611 0.000 1.148 118 Y CB -0.582 37.405 38.460 -0.788 0.000 0.981 118 Y HN 0.534 nan 8.280 nan 0.000 0.507 119 H N 0.406 119.194 119.070 -0.470 0.000 2.567 119 H HA -0.009 4.548 4.556 0.001 0.000 0.276 119 H C 1.612 176.738 175.328 -0.337 0.000 1.016 119 H CA 1.118 56.870 56.048 -0.493 0.000 1.186 119 H CB 0.026 29.635 29.762 -0.254 0.000 1.351 119 H HN 0.499 nan 8.280 nan 0.000 0.605 120 E N 0.633 120.733 120.200 -0.166 0.000 2.057 120 E HA -0.046 4.304 4.350 0.001 0.000 0.191 120 E C 2.106 178.676 176.600 -0.050 0.000 0.959 120 E CA 0.176 56.529 56.400 -0.079 0.000 0.828 120 E CB 0.020 29.695 29.700 -0.042 0.000 0.800 120 E HN 0.339 nan 8.360 nan 0.000 0.460 121 E N 0.916 121.105 120.200 -0.018 0.000 2.114 121 E HA -0.215 4.135 4.350 0.001 0.000 0.199 121 E C 2.031 178.727 176.600 0.158 0.000 1.008 121 E CA 1.146 57.650 56.400 0.174 0.000 0.810 121 E CB -0.339 29.552 29.700 0.318 0.000 0.739 121 E HN 0.126 nan 8.360 nan 0.000 0.456 122 M N 0.761 120.197 119.600 -0.274 0.000 2.117 122 M HA -0.076 4.405 4.480 0.001 0.000 0.262 122 M C 2.103 178.351 176.300 -0.086 0.000 1.065 122 M CA 1.839 56.877 55.300 -0.436 0.000 1.114 122 M CB -0.363 31.641 32.600 -0.993 0.000 1.361 122 M HN 0.059 nan 8.290 nan 0.000 0.408 123 A N -0.035 122.715 122.820 -0.117 0.000 1.940 123 A HA -0.204 4.116 4.320 0.001 0.000 0.219 123 A C 2.185 179.785 177.584 0.027 0.000 1.176 123 A CA 1.996 54.003 52.037 -0.051 0.000 0.631 123 A CB -0.684 18.278 19.000 -0.063 0.000 0.814 123 A HN 0.606 nan 8.150 nan 0.000 0.446 124 K N -1.701 118.743 120.400 0.072 0.000 2.062 124 K HA -0.069 4.251 4.320 0.001 0.000 0.205 124 K C 1.823 178.485 176.600 0.103 0.000 1.051 124 K CA 1.374 57.714 56.287 0.089 0.000 0.941 124 K CB -0.347 32.235 32.500 0.137 0.000 0.719 124 K HN 0.504 nan 8.250 nan 0.000 0.440 125 F N 3.046 123.044 119.950 0.079 0.000 2.095 125 F HA -0.238 4.289 4.527 0.000 0.000 0.298 125 F C 1.555 177.420 175.800 0.108 0.000 1.104 125 F CA 1.716 59.785 58.000 0.115 0.000 1.232 125 F CB -0.160 39.015 39.000 0.292 0.000 0.987 125 F HN 0.003 nan 8.300 nan 0.000 0.475 126 D N -0.030 120.421 120.400 0.086 0.000 2.178 126 D HA -0.169 4.472 4.640 0.001 0.000 0.202 126 D C 1.801 178.030 176.300 -0.118 0.000 0.974 126 D CA 1.554 55.534 54.000 -0.033 0.000 0.841 126 D CB -0.521 40.336 40.800 0.095 0.000 0.953 126 D HN 0.461 nan 8.370 nan 0.000 0.478 127 D N -0.018 120.339 120.400 -0.073 0.000 2.123 127 D HA -0.034 4.606 4.640 0.001 0.000 0.200 127 D C 2.031 178.267 176.300 -0.106 0.000 0.976 127 D CA 0.736 54.700 54.000 -0.061 0.000 0.831 127 D CB 0.286 41.106 40.800 0.034 0.000 0.974 127 D HN -0.028 nan 8.370 nan 0.000 0.469 128 R N -0.231 120.160 120.500 -0.182 0.000 2.066 128 R HA -0.059 4.281 4.340 0.001 0.000 0.232 128 R C 2.416 178.700 176.300 -0.026 0.000 1.131 128 R CA 1.131 57.066 56.100 -0.275 0.000 0.955 128 R CB -0.469 29.249 30.300 -0.969 0.000 0.851 128 R HN 0.130 nan 8.270 nan 0.000 0.432 129 V N 1.677 121.596 119.914 0.008 0.000 2.380 129 V HA -0.258 3.862 4.120 0.001 0.000 0.251 129 V C 2.293 178.308 176.094 -0.132 0.000 1.063 129 V CA 1.693 63.953 62.300 -0.066 0.000 1.055 129 V CB -0.427 31.192 31.823 -0.340 0.000 0.657 129 V HN 0.318 nan 8.190 nan 0.000 0.455 130 L N -1.137 119.929 121.223 -0.262 0.000 2.156 130 L HA -0.131 4.209 4.340 0.001 0.000 0.208 130 L C 2.260 178.829 176.870 -0.501 0.000 1.095 130 L CA 1.676 56.257 54.840 -0.430 0.000 0.770 130 L CB -0.329 41.336 42.059 -0.658 0.000 0.914 130 L HN 0.499 nan 8.230 nan 0.000 0.439 131 H N -3.579 115.473 119.070 -0.031 0.000 2.788 131 H HA 0.113 4.669 4.556 0.000 0.000 0.262 131 H C 0.228 175.549 175.328 -0.012 0.000 0.968 131 H CA -0.351 55.681 56.048 -0.026 0.000 1.218 131 H CB 0.641 30.378 29.762 -0.041 0.000 1.443 131 H HN -0.016 nan 8.280 nan 0.000 0.478 132 D N 1.099 121.547 120.400 0.080 0.000 2.380 132 D HA 0.000 4.640 4.640 0.001 0.000 0.230 132 D C 0.001 176.361 176.300 0.098 0.000 1.154 132 D CA -0.096 53.952 54.000 0.080 0.000 0.859 132 D CB 0.867 41.697 40.800 0.050 0.000 1.045 132 D HN 0.143 nan 8.370 nan 0.000 0.495 133 D N 2.553 122.995 120.400 0.069 0.000 2.149 133 D HA -0.143 4.497 4.640 0.001 0.000 0.198 133 D C 1.742 178.072 176.300 0.050 0.000 0.990 133 D CA 1.399 55.430 54.000 0.051 0.000 0.839 133 D CB 0.213 41.037 40.800 0.039 0.000 0.948 133 D HN 0.520 nan 8.370 nan 0.000 0.460 134 A N -0.663 122.199 122.820 0.071 0.000 2.021 134 A HA -0.012 4.309 4.320 0.001 0.000 0.216 134 A C 1.840 179.472 177.584 0.079 0.000 1.163 134 A CA 0.316 52.388 52.037 0.059 0.000 0.676 134 A CB -0.595 18.445 19.000 0.067 0.000 0.818 134 A HN 0.228 nan 8.150 nan 0.000 0.453 135 F N 1.121 121.051 119.950 -0.033 0.000 2.098 135 F HA 0.025 4.552 4.527 0.000 0.000 0.294 135 F C 2.540 178.306 175.800 -0.056 0.000 1.107 135 F CA 1.009 58.988 58.000 -0.035 0.000 1.234 135 F CB -0.663 38.281 39.000 -0.093 0.000 1.002 135 F HN 0.238 nan 8.300 nan 0.000 0.472 136 A N 0.632 123.433 122.820 -0.031 0.000 1.892 136 A HA -0.200 4.121 4.320 0.001 0.000 0.218 136 A C 2.391 179.896 177.584 -0.133 0.000 1.188 136 A CA 2.285 54.249 52.037 -0.122 0.000 0.631 136 A CB -1.705 17.275 19.000 -0.034 0.000 0.822 136 A HN 0.534 nan 8.150 nan 0.000 0.447 137 A N -1.058 121.708 122.820 -0.090 0.000 2.070 137 A HA -0.129 4.192 4.320 0.001 0.000 0.220 137 A C 2.068 179.555 177.584 -0.162 0.000 1.159 137 A CA 2.077 54.060 52.037 -0.089 0.000 0.656 137 A CB -0.309 18.659 19.000 -0.054 0.000 0.800 137 A HN 0.604 nan 8.150 nan 0.000 0.453 138 K N -2.874 117.352 120.400 -0.290 0.000 2.313 138 K HA 0.111 4.432 4.320 0.001 0.000 0.197 138 K C 0.846 177.025 176.600 -0.702 0.000 1.061 138 K CA 0.631 56.611 56.287 -0.512 0.000 0.980 138 K CB 0.133 32.238 32.500 -0.657 0.000 0.888 138 K HN 0.443 nan 8.250 nan 0.000 0.502 139 Y N -1.687 118.426 120.300 -0.313 0.000 2.432 139 Y HA 0.331 4.881 4.550 0.000 0.000 0.252 139 Y C 1.765 177.626 175.900 -0.065 0.000 1.097 139 Y CA 0.033 58.015 58.100 -0.198 0.000 1.250 139 Y CB 0.768 39.000 38.460 -0.381 0.000 1.245 139 Y HN 0.110 nan 8.280 nan 0.000 0.522 140 G N -0.738 108.021 108.800 -0.069 0.000 2.623 140 G HA2 -0.112 3.849 3.960 0.001 0.000 0.214 140 G HA3 -0.112 3.849 3.960 0.001 0.000 0.214 140 G C -0.137 174.830 174.900 0.112 0.000 1.138 140 G CA 0.246 45.356 45.100 0.017 0.000 0.794 140 G HN 0.143 nan 8.290 nan 0.000 0.535 141 D N 0.281 120.718 120.400 0.063 0.000 2.313 141 D HA 0.297 4.937 4.640 0.001 0.000 0.239 141 D C 1.568 177.924 176.300 0.094 0.000 1.142 141 D CA -0.400 53.642 54.000 0.071 0.000 0.847 141 D CB 1.069 41.871 40.800 0.003 0.000 1.082 141 D HN 0.020 nan 8.370 nan 0.000 0.480 142 L N 3.139 124.438 121.223 0.127 0.000 2.240 142 L HA 0.196 4.536 4.340 0.001 0.000 0.211 142 L C 2.049 178.926 176.870 0.011 0.000 1.106 142 L CA 0.511 55.424 54.840 0.122 0.000 0.793 142 L CB -0.645 41.520 42.059 0.176 0.000 0.927 142 L HN 0.735 nan 8.230 nan 0.000 0.446 143 G N 0.863 109.636 108.800 -0.044 0.000 5.356 143 G HA2 -0.321 3.639 3.960 0.001 0.000 0.309 143 G HA3 -0.321 3.639 3.960 0.001 0.000 0.309 143 G C 0.245 175.056 174.900 -0.148 0.000 1.451 143 G CA 0.011 45.059 45.100 -0.088 0.000 0.978 143 G HN 0.134 nan 8.290 nan 0.000 0.771 144 L N 2.329 123.452 121.223 -0.168 0.000 2.352 144 L HA 0.594 4.934 4.340 0.001 0.000 0.272 144 L C 0.592 177.278 176.870 -0.307 0.000 1.109 144 L CA -0.618 54.079 54.840 -0.238 0.000 0.952 144 L CB 0.744 42.658 42.059 -0.241 0.000 1.314 144 L HN 0.644 nan 8.230 nan 0.000 0.427 145 V N -1.878 117.796 119.914 -0.399 0.000 3.156 145 V HA 0.380 4.501 4.120 0.001 0.000 0.310 145 V C 0.731 176.404 176.094 -0.701 0.000 1.234 145 V CA -0.806 61.151 62.300 -0.571 0.000 1.065 145 V CB 1.129 32.594 31.823 -0.596 0.000 1.088 145 V HN 0.336 nan 8.190 nan 0.000 0.451 146 Y N 1.533 121.366 120.300 -0.779 0.000 2.151 146 Y HA -0.040 4.510 4.550 0.001 0.000 0.284 146 Y C 2.628 177.831 175.900 -1.161 0.000 1.166 146 Y CA 2.600 59.991 58.100 -1.182 0.000 1.163 146 Y CB -1.030 36.179 38.460 -2.085 0.000 0.974 146 Y HN 0.845 nan 8.280 nan 0.000 0.511 147 G N -1.244 107.041 108.800 -0.859 0.000 2.442 147 G HA2 -0.322 3.639 3.960 0.001 0.000 0.219 147 G HA3 -0.322 3.639 3.960 0.001 0.000 0.219 147 G C 1.955 176.664 174.900 -0.318 0.000 1.141 147 G CA 1.385 46.144 45.100 -0.568 0.000 0.763 147 G HN 0.461 nan 8.290 nan 0.000 0.554 148 S N -0.104 115.402 115.700 -0.322 0.000 2.377 148 S HA -0.079 4.391 4.470 0.001 0.000 0.223 148 S C 2.378 176.945 174.600 -0.055 0.000 1.030 148 S CA 1.580 59.670 58.200 -0.183 0.000 0.970 148 S CB -0.261 62.823 63.200 -0.194 0.000 0.830 148 S HN 0.484 nan 8.310 nan 0.000 0.473 149 Q N -0.646 119.126 119.800 -0.046 0.000 2.167 149 Q HA -0.037 4.303 4.340 0.001 0.000 0.202 149 Q C 1.700 177.997 176.000 0.496 0.000 0.970 149 Q CA 1.675 57.614 55.803 0.227 0.000 0.855 149 Q CB -0.165 28.686 28.738 0.190 0.000 0.911 149 Q HN 0.659 nan 8.270 nan 0.000 0.438 150 W N 0.275 121.647 121.300 0.121 0.000 2.481 150 W HA 0.060 4.720 4.660 0.000 0.000 0.293 150 W C 1.545 178.104 176.519 0.067 0.000 1.201 150 W CA 0.569 57.994 57.345 0.132 0.000 1.328 150 W CB -0.016 29.526 29.460 0.138 0.000 1.112 150 W HN 0.034 nan 8.180 nan 0.000 0.546 151 R N -0.694 119.941 120.500 0.226 0.000 2.437 151 R HA 0.463 4.803 4.340 0.001 0.000 0.257 151 R C 0.243 176.538 176.300 -0.008 0.000 0.927 151 R CA 0.517 56.648 56.100 0.052 0.000 1.078 151 R CB 0.642 30.900 30.300 -0.071 0.000 1.161 151 R HN -0.067 nan 8.270 nan 0.000 0.529 152 A N 0.669 123.498 122.820 0.015 0.000 3.426 152 A HA 0.064 4.384 4.320 0.001 0.000 0.222 152 A C -1.173 176.353 177.584 -0.096 0.000 1.090 152 A CA -0.642 51.346 52.037 -0.081 0.000 1.026 152 A CB -0.092 18.815 19.000 -0.156 0.000 1.342 152 A HN 0.358 nan 8.150 nan 0.000 0.695 153 W N 2.194 123.410 121.300 -0.140 0.000 2.308 153 W HA 0.267 4.927 4.660 0.000 0.000 0.324 153 W C -0.739 175.685 176.519 -0.158 0.000 1.387 153 W CA 0.857 58.148 57.345 -0.091 0.000 1.250 153 W CB 0.093 29.541 29.460 -0.021 0.000 1.257 153 W HN 0.593 nan 8.180 nan 0.000 0.554 154 H N 3.290 122.238 119.070 -0.204 0.000 2.767 154 H HA 0.117 4.674 4.556 0.001 0.000 0.316 154 H C 0.797 176.141 175.328 0.026 0.000 1.059 154 H CA 0.740 56.730 56.048 -0.097 0.000 1.461 154 H CB 0.996 30.649 29.762 -0.182 0.000 1.475 154 H HN 0.217 nan 8.280 nan 0.000 0.531 155 T N -0.545 114.128 114.554 0.198 0.000 2.902 155 T HA 0.120 4.470 4.350 0.001 0.000 0.280 155 T C 1.524 176.299 174.700 0.125 0.000 0.992 155 T CA -0.359 61.856 62.100 0.193 0.000 1.015 155 T CB 1.300 70.255 68.868 0.145 0.000 1.044 155 T HN 0.597 nan 8.240 nan 0.000 0.520 156 S N -0.384 115.378 115.700 0.104 0.000 2.481 156 S HA 0.013 4.484 4.470 0.001 0.000 0.231 156 S C 1.305 175.935 174.600 0.050 0.000 0.996 156 S CA 0.216 58.454 58.200 0.064 0.000 0.942 156 S CB -0.315 62.919 63.200 0.058 0.000 0.768 156 S HN 0.596 nan 8.310 nan 0.000 0.520 157 K N 1.430 121.864 120.400 0.056 0.000 2.811 157 K HA 0.298 4.618 4.320 0.001 0.000 0.217 157 K C 1.013 177.641 176.600 0.046 0.000 1.115 157 K CA -0.005 56.307 56.287 0.042 0.000 1.179 157 K CB -0.580 31.942 32.500 0.036 0.000 0.994 157 K HN 0.502 nan 8.250 nan 0.000 0.464 158 G N 1.680 110.515 108.800 0.058 0.000 2.212 158 G HA2 -0.331 3.630 3.960 0.001 0.000 0.267 158 G HA3 -0.331 3.630 3.960 0.001 0.000 0.267 158 G C 0.134 175.083 174.900 0.083 0.000 1.002 158 G CA 1.111 46.255 45.100 0.072 0.000 0.729 158 G HN 0.535 nan 8.290 nan 0.000 0.517 159 D N -0.640 119.802 120.400 0.070 0.000 2.549 159 D HA 0.750 5.390 4.640 0.001 0.000 0.270 159 D C 0.620 176.919 176.300 -0.002 0.000 1.181 159 D CA 0.448 54.470 54.000 0.035 0.000 1.070 159 D CB 1.141 41.957 40.800 0.028 0.000 1.154 159 D HN 0.363 nan 8.370 nan 0.000 0.602 160 T N -0.744 113.779 114.554 -0.051 0.000 2.886 160 T HA 0.573 4.923 4.350 0.001 0.000 0.292 160 T C -0.489 174.198 174.700 -0.020 0.000 1.012 160 T CA -0.939 61.093 62.100 -0.114 0.000 0.982 160 T CB 0.815 69.534 68.868 -0.248 0.000 1.018 160 T HN 0.222 nan 8.240 nan 0.000 0.451 161 I N 2.600 123.201 120.570 0.050 0.000 2.359 161 I HA 0.334 4.504 4.170 0.001 0.000 0.294 161 I C 0.063 176.209 176.117 0.049 0.000 0.987 161 I CA -0.591 60.739 61.300 0.051 0.000 1.225 161 I CB 1.364 39.395 38.000 0.051 0.000 1.366 161 I HN 0.827 nan 8.210 nan 0.000 0.466 162 D N 5.986 126.397 120.400 0.019 0.000 2.564 162 D HA 0.142 4.782 4.640 0.001 0.000 0.226 162 D C 1.170 177.493 176.300 0.039 0.000 1.149 162 D CA -0.133 53.880 54.000 0.022 0.000 0.994 162 D CB 0.501 41.299 40.800 -0.004 0.000 1.029 162 D HN 0.415 nan 8.370 nan 0.000 0.517 163 Q N 0.716 120.545 119.800 0.047 0.000 2.047 163 Q HA -0.235 4.106 4.340 0.001 0.000 0.211 163 Q C 1.651 177.671 176.000 0.034 0.000 1.005 163 Q CA 1.360 57.165 55.803 0.002 0.000 0.866 163 Q CB -0.027 28.702 28.738 -0.015 0.000 0.938 163 Q HN 0.428 nan 8.270 nan 0.000 0.414 164 L N 0.324 121.608 121.223 0.101 0.000 2.046 164 L HA -0.065 4.275 4.340 0.001 0.000 0.208 164 L C 2.138 179.136 176.870 0.215 0.000 1.077 164 L CA 2.277 57.215 54.840 0.163 0.000 0.747 164 L CB -0.989 41.231 42.059 0.268 0.000 0.896 164 L HN 0.223 nan 8.230 nan 0.000 0.432 165 G N -1.371 107.567 108.800 0.230 0.000 2.408 165 G HA2 -0.244 3.716 3.960 0.001 0.000 0.217 165 G HA3 -0.244 3.716 3.960 0.001 0.000 0.217 165 G C 1.237 176.207 174.900 0.116 0.000 1.150 165 G CA 0.802 46.063 45.100 0.269 0.000 0.776 165 G HN 0.401 nan 8.290 nan 0.000 0.542 166 D N 0.286 120.724 120.400 0.063 0.000 2.097 166 D HA -0.077 4.563 4.640 0.001 0.000 0.197 166 D C 2.763 179.063 176.300 0.000 0.000 0.984 166 D CA 0.593 54.606 54.000 0.021 0.000 0.826 166 D CB -0.536 40.265 40.800 0.003 0.000 0.973 166 D HN 0.169 nan 8.370 nan 0.000 0.460 167 V N 1.183 121.097 119.914 -0.000 0.000 2.343 167 V HA -0.212 3.909 4.120 0.001 0.000 0.247 167 V C 2.487 178.524 176.094 -0.095 0.000 1.051 167 V CA 1.063 63.349 62.300 -0.023 0.000 1.036 167 V CB -0.338 31.500 31.823 0.025 0.000 0.654 167 V HN 0.200 nan 8.190 nan 0.000 0.451 168 I N -0.017 120.490 120.570 -0.105 0.000 2.264 168 I HA -0.251 3.919 4.170 0.001 0.000 0.248 168 I C 2.559 178.587 176.117 -0.148 0.000 1.111 168 I CA 1.696 62.886 61.300 -0.184 0.000 1.382 168 I CB -0.224 37.674 38.000 -0.169 0.000 1.060 168 I HN 0.352 nan 8.210 nan 0.000 0.418 169 E N 0.536 120.683 120.200 -0.089 0.000 2.150 169 E HA -0.212 4.138 4.350 0.001 0.000 0.193 169 E C 2.157 178.691 176.600 -0.111 0.000 0.985 169 E CA 1.114 57.460 56.400 -0.090 0.000 0.814 169 E CB 0.028 29.698 29.700 -0.050 0.000 0.752 169 E HN 0.326 nan 8.360 nan 0.000 0.466 170 Q N -0.178 119.575 119.800 -0.079 0.000 2.167 170 Q HA -0.064 4.276 4.340 0.001 0.000 0.202 170 Q C 2.286 178.231 176.000 -0.092 0.000 0.970 170 Q CA 1.008 56.785 55.803 -0.044 0.000 0.855 170 Q CB -0.030 28.717 28.738 0.015 0.000 0.911 170 Q HN 0.451 nan 8.270 nan 0.000 0.438 171 I N 0.371 120.855 120.570 -0.143 0.000 2.439 171 I HA -0.247 3.924 4.170 0.001 0.000 0.251 171 I C 2.094 178.091 176.117 -0.200 0.000 1.139 171 I CA 0.995 62.185 61.300 -0.183 0.000 1.438 171 I CB -0.026 37.822 38.000 -0.254 0.000 1.085 171 I HN 0.102 nan 8.210 nan 0.000 0.427 172 K N 0.161 120.444 120.400 -0.196 0.000 2.062 172 K HA -0.109 4.211 4.320 0.001 0.000 0.205 172 K C 2.070 178.534 176.600 -0.227 0.000 1.051 172 K CA 1.958 58.129 56.287 -0.194 0.000 0.941 172 K CB -0.192 32.206 32.500 -0.170 0.000 0.719 172 K HN 0.417 nan 8.250 nan 0.000 0.440 173 T N -2.123 112.251 114.554 -0.300 0.000 3.051 173 T HA 0.019 4.370 4.350 0.001 0.000 0.255 173 T C 0.514 174.771 174.700 -0.738 0.000 1.085 173 T CA 0.260 62.055 62.100 -0.508 0.000 1.109 173 T CB 0.155 68.653 68.868 -0.616 0.000 0.921 173 T HN 0.057 nan 8.240 nan 0.000 0.488 174 H N 0.665 119.680 119.070 -0.091 0.000 2.562 174 H HA 0.309 4.865 4.556 0.001 0.000 0.230 174 H C -2.495 172.751 175.328 -0.137 0.000 1.415 174 H CA -1.943 54.058 56.048 -0.078 0.000 1.454 174 H CB 1.243 30.980 29.762 -0.041 0.000 1.716 174 H HN 0.195 nan 8.280 nan 0.000 0.538 175 P HA -0.177 nan 4.420 nan 0.000 0.216 175 P C 0.752 177.811 177.300 -0.402 0.000 1.150 175 P CA 1.410 64.283 63.100 -0.379 0.000 0.843 175 P CB 0.041 31.355 31.700 -0.643 0.000 0.787 176 Y N -1.033 119.229 120.300 -0.065 0.000 2.465 176 Y HA 0.202 4.753 4.550 0.000 0.000 0.311 176 Y C 1.234 177.089 175.900 -0.075 0.000 1.204 176 Y CA -0.247 57.786 58.100 -0.110 0.000 1.272 176 Y CB -1.043 37.365 38.460 -0.087 0.000 1.083 176 Y HN -0.133 nan 8.280 nan 0.000 0.508 177 S N 0.396 116.128 115.700 0.053 0.000 2.548 177 S HA 0.106 4.576 4.470 0.001 0.000 0.277 177 S C 1.282 175.912 174.600 0.050 0.000 1.315 177 S CA -0.037 58.191 58.200 0.047 0.000 1.050 177 S CB 0.470 63.700 63.200 0.050 0.000 0.918 177 S HN 0.506 nan 8.310 nan 0.000 0.497 178 T N 2.097 116.681 114.554 0.051 0.000 3.145 178 T HA 0.326 4.676 4.350 0.001 0.000 0.255 178 T C 0.736 175.465 174.700 0.049 0.000 1.039 178 T CA -0.300 61.844 62.100 0.074 0.000 0.928 178 T CB -0.154 68.754 68.868 0.067 0.000 1.029 178 T HN 0.651 nan 8.240 nan 0.000 0.554 179 R N 0.548 121.067 120.500 0.033 0.000 2.577 179 R HA 0.402 4.742 4.340 0.001 0.000 0.344 179 R C -0.005 176.306 176.300 0.018 0.000 1.037 179 R CA -0.224 55.882 56.100 0.010 0.000 1.102 179 R CB 0.234 30.527 30.300 -0.012 0.000 1.313 179 R HN 0.355 nan 8.270 nan 0.000 0.561 180 L N 2.113 123.374 121.223 0.063 0.000 2.416 180 L HA 0.273 4.613 4.340 0.001 0.000 0.243 180 L C -0.207 176.726 176.870 0.105 0.000 1.373 180 L CA 0.339 55.247 54.840 0.113 0.000 1.227 180 L CB -0.456 41.718 42.059 0.192 0.000 1.428 180 L HN 0.088 nan 8.230 nan 0.000 0.425 181 I N 0.593 121.154 120.570 -0.016 0.000 2.441 181 I HA 0.385 4.555 4.170 0.001 0.000 0.295 181 I C -0.372 175.600 176.117 -0.241 0.000 0.994 181 I CA -0.747 60.472 61.300 -0.136 0.000 1.144 181 I CB 2.612 40.541 38.000 -0.118 0.000 1.314 181 I HN -0.089 nan 8.210 nan 0.000 0.445 182 V N 4.844 124.468 119.914 -0.483 0.000 2.407 182 V HA 0.307 4.427 4.120 0.001 0.000 0.291 182 V C -0.063 175.774 176.094 -0.429 0.000 1.018 182 V CA -0.393 61.577 62.300 -0.551 0.000 0.842 182 V CB 1.636 32.887 31.823 -0.955 0.000 0.996 182 V HN 0.779 nan 8.190 nan 0.000 0.426 183 S N 3.541 119.120 115.700 -0.202 0.000 2.608 183 S HA 0.760 5.230 4.470 0.001 0.000 0.291 183 S C 0.698 175.477 174.600 0.297 0.000 1.146 183 S CA 0.285 58.494 58.200 0.016 0.000 1.043 183 S CB 1.824 65.009 63.200 -0.025 0.000 1.037 183 S HN 0.980 nan 8.310 nan 0.000 0.520 184 A N 3.723 126.841 122.820 0.497 0.000 2.508 184 A HA 0.289 4.609 4.320 0.001 0.000 0.250 184 A C -0.093 177.826 177.584 0.558 0.000 1.208 184 A CA -0.513 51.895 52.037 0.618 0.000 0.960 184 A CB 0.135 19.553 19.000 0.697 0.000 1.099 184 A HN 0.820 nan 8.150 nan 0.000 0.542 185 W N 1.940 123.457 121.300 0.361 0.000 2.308 185 W HA 0.439 5.099 4.660 0.000 0.000 0.311 185 W C -1.221 175.509 176.519 0.352 0.000 1.088 185 W CA -0.631 56.873 57.345 0.264 0.000 1.309 185 W CB 0.755 30.333 29.460 0.197 0.000 1.229 185 W HN 0.195 nan 8.180 nan 0.000 0.427 186 N N 7.591 126.237 118.700 -0.091 0.000 2.511 186 N HA 0.255 4.995 4.740 0.001 0.000 0.249 186 N C -1.840 173.506 175.510 -0.274 0.000 0.971 186 N CA -2.118 50.888 53.050 -0.073 0.000 0.938 186 N CB 1.930 40.150 38.487 -0.445 0.000 1.131 186 N HN 0.098 nan 8.380 nan 0.000 0.505 187 P HA -0.179 nan 4.420 nan 0.000 0.217 187 P C 0.640 177.879 177.300 -0.101 0.000 1.148 187 P CA 1.419 64.487 63.100 -0.053 0.000 0.834 187 P CB 0.299 32.065 31.700 0.109 0.000 0.783 188 E N -1.356 118.786 120.200 -0.097 0.000 2.285 188 E HA -0.110 4.240 4.350 0.001 0.000 0.194 188 E C 1.029 177.532 176.600 -0.163 0.000 0.997 188 E CA 0.797 57.134 56.400 -0.105 0.000 0.845 188 E CB -0.549 29.107 29.700 -0.074 0.000 0.782 188 E HN 0.215 nan 8.360 nan 0.000 0.491 189 D N 0.861 121.116 120.400 -0.243 0.000 2.323 189 D HA -0.006 4.634 4.640 0.001 0.000 0.218 189 D C 2.156 178.286 176.300 -0.284 0.000 0.973 189 D CA 0.412 54.254 54.000 -0.264 0.000 0.890 189 D CB 0.073 40.679 40.800 -0.323 0.000 1.011 189 D HN 0.040 nan 8.370 nan 0.000 0.499 190 V N 2.902 122.576 119.914 -0.400 0.000 2.370 190 V HA -0.195 3.926 4.120 0.001 0.000 0.252 190 V C -0.559 175.389 176.094 -0.243 0.000 1.068 190 V CA 1.938 63.957 62.300 -0.468 0.000 1.061 190 V CB -1.437 29.872 31.823 -0.858 0.000 0.656 190 V HN 0.229 nan 8.190 nan 0.000 0.455 191 P HA -0.068 nan 4.420 nan 0.000 0.229 191 P C 1.308 178.568 177.300 -0.066 0.000 1.160 191 P CA 1.736 64.790 63.100 -0.076 0.000 0.777 191 P CB -0.207 31.466 31.700 -0.045 0.000 0.814 192 T N -5.199 109.300 114.554 -0.092 0.000 3.069 192 T HA 0.297 4.648 4.350 0.001 0.000 0.252 192 T C 0.732 175.389 174.700 -0.072 0.000 1.053 192 T CA -0.232 61.828 62.100 -0.068 0.000 0.964 192 T CB -0.462 68.362 68.868 -0.072 0.000 1.005 192 T HN -0.089 nan 8.240 nan 0.000 0.532 193 M N 1.084 120.622 119.600 -0.104 0.000 2.274 193 M HA 0.591 5.072 4.480 0.001 0.000 0.344 193 M C 1.531 177.794 176.300 -0.062 0.000 1.161 193 M CA -0.570 54.662 55.300 -0.113 0.000 1.126 193 M CB 1.415 33.903 32.600 -0.188 0.000 1.522 193 M HN 0.209 nan 8.290 nan 0.000 0.461 194 A N 2.932 125.722 122.820 -0.050 0.000 1.970 194 A HA 0.128 4.448 4.320 0.001 0.000 0.216 194 A C 0.531 178.096 177.584 -0.032 0.000 1.170 194 A CA 1.009 53.066 52.037 0.033 0.000 0.645 194 A CB 0.171 19.276 19.000 0.176 0.000 0.816 194 A HN 0.606 nan 8.150 nan 0.000 0.447 195 L N 0.297 121.402 121.223 -0.196 0.000 2.563 195 L HA 0.458 4.798 4.340 0.001 0.000 0.259 195 L C -3.017 173.774 176.870 -0.132 0.000 1.034 195 L CA -1.854 52.883 54.840 -0.172 0.000 0.899 195 L CB 1.560 43.394 42.059 -0.376 0.000 1.159 195 L HN -0.142 nan 8.230 nan 0.000 0.456 196 P HA 0.173 nan 4.420 nan 0.000 0.265 196 P C -2.462 174.913 177.300 0.125 0.000 1.193 196 P CA -0.651 62.408 63.100 -0.067 0.000 0.765 196 P CB -0.188 31.516 31.700 0.006 0.000 0.823 197 P HA -0.129 nan 4.420 nan 0.000 0.261 197 P C 0.307 177.841 177.300 0.390 0.000 1.173 197 P CA 0.377 63.617 63.100 0.234 0.000 0.760 197 P CB 0.390 32.223 31.700 0.222 0.000 0.783 198 C N 2.118 121.579 119.300 0.268 0.000 2.467 198 C HA -0.049 4.411 4.460 0.001 0.000 0.279 198 C C 1.295 176.351 174.990 0.109 0.000 1.347 198 C CA 0.645 59.737 59.018 0.123 0.000 1.748 198 C CB -1.676 26.031 27.740 -0.055 0.000 1.977 198 C HN 0.636 nan 8.230 nan 0.000 0.501 199 H N 0.278 119.640 119.070 0.486 0.000 2.788 199 H HA 0.154 4.710 4.556 0.001 0.000 0.254 199 H C 1.255 176.872 175.328 0.481 0.000 1.541 199 H CA -0.290 55.969 56.048 0.352 0.000 1.295 199 H CB 0.371 30.269 29.762 0.227 0.000 1.592 199 H HN 0.153 nan 8.280 nan 0.000 0.545 200 T N 1.859 116.700 114.554 0.478 0.000 2.635 200 T HA -0.142 4.208 4.350 0.001 0.000 0.267 200 T C 0.446 175.388 174.700 0.403 0.000 1.040 200 T CA 1.495 63.864 62.100 0.449 0.000 1.156 200 T CB -0.081 68.962 68.868 0.292 0.000 0.863 200 T HN 0.416 nan 8.240 nan 0.000 0.430 201 L N -1.762 119.658 121.223 0.329 0.000 2.869 201 L HA 0.670 5.010 4.340 0.001 0.000 0.265 201 L C -1.762 175.221 176.870 0.188 0.000 1.011 201 L CA -1.831 53.125 54.840 0.193 0.000 0.913 201 L CB 1.204 43.292 42.059 0.048 0.000 1.490 201 L HN 0.232 nan 8.230 nan 0.000 0.410 202 Y N -1.417 118.844 120.300 -0.065 0.000 2.588 202 Y HA 0.860 5.410 4.550 0.001 0.000 0.343 202 Y C -0.949 174.814 175.900 -0.228 0.000 1.065 202 Y CA -0.939 57.056 58.100 -0.175 0.000 1.038 202 Y CB 1.602 39.909 38.460 -0.255 0.000 1.297 202 Y HN 0.975 nan 8.280 nan 0.000 0.467 203 Q N 1.802 121.528 119.800 -0.123 0.000 2.347 203 Q HA 0.572 4.912 4.340 0.001 0.000 0.271 203 Q C -2.102 173.818 176.000 -0.134 0.000 1.064 203 Q CA -0.679 55.049 55.803 -0.125 0.000 0.800 203 Q CB 1.815 30.537 28.738 -0.028 0.000 1.304 203 Q HN 0.709 nan 8.270 nan 0.000 0.438 204 F N 2.070 122.090 119.950 0.117 0.000 2.380 204 F HA 0.554 5.082 4.527 0.000 0.000 0.321 204 F C -0.502 175.412 175.800 0.190 0.000 1.103 204 F CA -0.283 57.801 58.000 0.140 0.000 1.067 204 F CB 1.050 40.102 39.000 0.087 0.000 1.265 204 F HN 0.528 nan 8.300 nan 0.000 0.517 205 Y N 0.230 120.673 120.300 0.238 0.000 2.480 205 Y HA 0.631 5.181 4.550 0.000 0.000 0.329 205 Y C -2.034 173.926 175.900 0.100 0.000 1.127 205 Y CA -1.092 57.088 58.100 0.132 0.000 1.037 205 Y CB 1.380 39.897 38.460 0.095 0.000 1.320 205 Y HN 0.348 nan 8.280 nan 0.000 0.446 206 V N 5.532 125.268 119.914 -0.296 0.000 2.656 206 V HA 0.615 4.735 4.120 0.001 0.000 0.307 206 V C -1.099 174.788 176.094 -0.345 0.000 1.051 206 V CA -0.749 61.416 62.300 -0.225 0.000 0.893 206 V CB 1.872 33.521 31.823 -0.289 0.000 0.999 206 V HN 0.761 nan 8.190 nan 0.000 0.426 207 N N 2.047 120.722 118.700 -0.041 0.000 2.516 207 N HA 0.298 5.039 4.740 0.001 0.000 0.268 207 N C -0.903 174.682 175.510 0.125 0.000 1.096 207 N CA -0.297 52.820 53.050 0.113 0.000 0.954 207 N CB 1.876 40.497 38.487 0.224 0.000 1.676 207 N HN 0.738 nan 8.380 nan 0.000 0.490 208 D N 2.240 122.723 120.400 0.138 0.000 2.772 208 D HA -0.161 4.479 4.640 0.001 0.000 0.233 208 D C 0.659 176.993 176.300 0.056 0.000 1.143 208 D CA 1.508 55.565 54.000 0.094 0.000 0.700 208 D CB -1.303 39.550 40.800 0.088 0.000 1.076 208 D HN 1.078 nan 8.370 nan 0.000 0.430 209 G N -0.168 108.646 108.800 0.023 0.000 2.168 209 G HA2 -0.364 3.596 3.960 0.001 0.000 0.257 209 G HA3 -0.364 3.596 3.960 0.001 0.000 0.257 209 G C 0.165 175.065 174.900 -0.001 0.000 0.997 209 G CA 0.961 46.054 45.100 -0.012 0.000 0.708 209 G HN 0.483 nan 8.290 nan 0.000 0.520 210 K N -0.617 119.799 120.400 0.026 0.000 2.292 210 K HA 0.625 4.945 4.320 0.001 0.000 0.257 210 K C -0.628 176.015 176.600 0.070 0.000 0.940 210 K CA -1.037 55.279 56.287 0.049 0.000 0.811 210 K CB 2.259 34.804 32.500 0.076 0.000 1.120 210 K HN 0.092 nan 8.250 nan 0.000 0.428 211 L N 1.718 122.980 121.223 0.064 0.000 2.289 211 L HA 0.370 4.711 4.340 0.001 0.000 0.285 211 L C -0.740 176.231 176.870 0.169 0.000 1.049 211 L CA 0.450 55.356 54.840 0.110 0.000 0.804 211 L CB 1.519 43.619 42.059 0.068 0.000 1.195 211 L HN 0.537 nan 8.230 nan 0.000 0.428 212 S N 4.759 120.611 115.700 0.253 0.000 2.671 212 S HA 0.793 5.263 4.470 0.001 0.000 0.299 212 S C -1.322 173.432 174.600 0.257 0.000 1.116 212 S CA -0.658 57.676 58.200 0.222 0.000 0.912 212 S CB 1.900 65.202 63.200 0.169 0.000 1.130 212 S HN 0.715 nan 8.310 nan 0.000 0.501 213 L N 1.665 122.994 121.223 0.177 0.000 2.482 213 L HA 0.559 4.900 4.340 0.001 0.000 0.263 213 L C -1.502 175.398 176.870 0.049 0.000 0.957 213 L CA -0.321 54.565 54.840 0.077 0.000 0.836 213 L CB 1.985 44.073 42.059 0.048 0.000 1.324 213 L HN 0.736 nan 8.230 nan 0.000 0.406 214 Q N 3.771 123.552 119.800 -0.032 0.000 2.331 214 Q HA 0.529 4.869 4.340 0.001 0.000 0.267 214 Q C -1.856 174.113 176.000 -0.052 0.000 1.006 214 Q CA -0.801 54.949 55.803 -0.090 0.000 0.818 214 Q CB 2.233 30.915 28.738 -0.094 0.000 1.276 214 Q HN 0.669 nan 8.270 nan 0.000 0.450 215 L N 4.444 125.595 121.223 -0.121 0.000 2.307 215 L HA 0.443 4.783 4.340 0.001 0.000 0.284 215 L C -1.899 174.915 176.870 -0.093 0.000 1.023 215 L CA -0.471 54.290 54.840 -0.131 0.000 0.810 215 L CB 1.284 43.126 42.059 -0.363 0.000 1.231 215 L HN 0.692 nan 8.230 nan 0.000 0.423 216 Y N 4.313 124.563 120.300 -0.082 0.000 2.385 216 Y HA 0.438 4.988 4.550 0.001 0.000 0.341 216 Y C -0.356 175.553 175.900 0.014 0.000 0.965 216 Y CA -0.125 57.942 58.100 -0.056 0.000 1.180 216 Y CB 0.843 39.276 38.460 -0.044 0.000 1.139 216 Y HN 0.728 nan 8.280 nan 0.000 0.502 217 Q N 6.662 126.232 119.800 -0.383 0.000 2.372 217 Q HA 0.246 4.587 4.340 0.001 0.000 0.259 217 Q C 0.931 176.833 176.000 -0.163 0.000 0.993 217 Q CA -0.664 55.091 55.803 -0.080 0.000 0.854 217 Q CB 0.872 29.680 28.738 0.117 0.000 1.231 217 Q HN 0.972 nan 8.270 nan 0.000 0.462 218 R N 1.431 121.960 120.500 0.048 0.000 2.148 218 R HA 0.072 4.412 4.340 0.001 0.000 0.227 218 R C 0.280 176.700 176.300 0.200 0.000 1.103 218 R CA 0.712 56.895 56.100 0.138 0.000 0.983 218 R CB 0.257 30.668 30.300 0.185 0.000 0.874 218 R HN 0.291 nan 8.270 nan 0.000 0.451 219 S N -0.897 114.941 115.700 0.231 0.000 2.536 219 S HA 0.716 5.187 4.470 0.001 0.000 0.271 219 S C -1.868 172.903 174.600 0.286 0.000 1.134 219 S CA -0.289 58.086 58.200 0.292 0.000 0.897 219 S CB 2.080 65.461 63.200 0.302 0.000 1.094 219 S HN 0.479 nan 8.310 nan 0.000 0.473 220 A N 2.537 125.473 122.820 0.192 0.000 2.517 220 A HA 0.589 4.909 4.320 0.001 0.000 0.297 220 A C -1.654 175.696 177.584 -0.390 0.000 1.050 220 A CA -0.582 51.509 52.037 0.090 0.000 0.694 220 A CB 1.592 20.777 19.000 0.309 0.000 1.277 220 A HN 0.673 nan 8.150 nan 0.000 0.400 221 D N 3.459 123.768 120.400 -0.153 0.000 2.479 221 D HA 0.209 4.849 4.640 0.001 0.000 0.218 221 D C 1.247 177.585 176.300 0.064 0.000 1.131 221 D CA -0.506 53.424 54.000 -0.117 0.000 0.916 221 D CB 0.187 41.154 40.800 0.278 0.000 1.022 221 D HN 0.339 nan 8.370 nan 0.000 0.515 222 I N 3.103 123.645 120.570 -0.047 0.000 2.147 222 I HA -0.315 3.855 4.170 0.001 0.000 0.245 222 I C 1.879 178.182 176.117 0.310 0.000 1.059 222 I CA 1.280 62.615 61.300 0.059 0.000 1.320 222 I CB -1.009 36.947 38.000 -0.072 0.000 1.021 222 I HN 0.393 nan 8.210 nan 0.000 0.415 223 F N 1.045 121.122 119.950 0.212 0.000 2.094 223 F HA -0.057 4.471 4.527 0.000 0.000 0.291 223 F C 2.376 178.288 175.800 0.186 0.000 1.109 223 F CA 1.481 59.609 58.000 0.213 0.000 1.221 223 F CB -0.342 38.725 39.000 0.111 0.000 1.014 223 F HN -0.152 nan 8.300 nan 0.000 0.473 224 L N -0.825 120.416 121.223 0.031 0.000 2.202 224 L HA 0.120 4.460 4.340 0.001 0.000 0.205 224 L C 2.598 179.559 176.870 0.152 0.000 1.083 224 L CA 1.002 55.820 54.840 -0.035 0.000 0.790 224 L CB -1.312 40.801 42.059 0.090 0.000 0.942 224 L HN 0.311 nan 8.230 nan 0.000 0.452 225 G N -0.227 108.704 108.800 0.220 0.000 2.425 225 G HA2 -0.125 3.835 3.960 0.001 0.000 0.213 225 G HA3 -0.125 3.835 3.960 0.001 0.000 0.213 225 G C 1.564 176.689 174.900 0.375 0.000 1.201 225 G CA 0.571 45.837 45.100 0.277 0.000 0.799 225 G HN 0.074 nan 8.290 nan 0.000 0.534 226 V N 2.308 122.441 119.914 0.365 0.000 2.370 226 V HA -0.156 3.964 4.120 0.001 0.000 0.252 226 V C 0.252 176.521 176.094 0.291 0.000 1.068 226 V CA 2.357 64.919 62.300 0.437 0.000 1.061 226 V CB -1.153 30.974 31.823 0.506 0.000 0.656 226 V HN 0.300 nan 8.190 nan 0.000 0.455 227 P HA -0.122 nan 4.420 nan 0.000 0.216 227 P C 1.526 178.773 177.300 -0.089 0.000 1.150 227 P CA 1.509 64.502 63.100 -0.179 0.000 0.837 227 P CB -0.088 31.430 31.700 -0.304 0.000 0.786 228 F N -0.190 119.774 119.950 0.023 0.000 2.098 228 F HA -0.093 4.435 4.527 0.001 0.000 0.294 228 F C 2.121 177.972 175.800 0.085 0.000 1.107 228 F CA 1.486 59.522 58.000 0.059 0.000 1.234 228 F CB -1.490 37.565 39.000 0.092 0.000 1.002 228 F HN -0.095 nan 8.300 nan 0.000 0.472 229 N N 0.571 119.505 118.700 0.390 0.000 2.132 229 N HA -0.233 4.507 4.740 0.001 0.000 0.191 229 N C 1.871 177.464 175.510 0.138 0.000 1.015 229 N CA 1.511 54.747 53.050 0.310 0.000 0.864 229 N CB -0.329 38.452 38.487 0.489 0.000 1.006 229 N HN 0.236 nan 8.380 nan 0.000 0.430 230 I N 1.110 121.757 120.570 0.130 0.000 2.142 230 I HA -0.237 3.933 4.170 0.001 0.000 0.240 230 I C 2.577 178.461 176.117 -0.389 0.000 1.078 230 I CA 0.903 62.147 61.300 -0.092 0.000 1.343 230 I CB -0.398 37.539 38.000 -0.105 0.000 1.046 230 I HN 0.163 nan 8.210 nan 0.000 0.405 231 A N 0.121 122.802 122.820 -0.233 0.000 1.902 231 A HA -0.189 4.131 4.320 0.001 0.000 0.217 231 A C 2.484 180.048 177.584 -0.033 0.000 1.181 231 A CA 2.169 54.124 52.037 -0.136 0.000 0.623 231 A CB -0.717 18.325 19.000 0.069 0.000 0.818 231 A HN 0.393 nan 8.150 nan 0.000 0.443 232 S N -1.173 114.480 115.700 -0.078 0.000 2.348 232 S HA -0.169 4.302 4.470 0.001 0.000 0.221 232 S C 1.839 176.169 174.600 -0.450 0.000 1.033 232 S CA 1.753 59.836 58.200 -0.195 0.000 1.010 232 S CB -0.606 62.470 63.200 -0.208 0.000 0.891 232 S HN 0.679 nan 8.310 nan 0.000 0.442 233 Y N 1.460 121.482 120.300 -0.463 0.000 2.314 233 Y HA 0.068 4.619 4.550 0.000 0.000 0.293 233 Y C 2.566 178.016 175.900 -0.750 0.000 1.129 233 Y CA 0.527 58.217 58.100 -0.684 0.000 1.201 233 Y CB -0.590 37.337 38.460 -0.889 0.000 0.999 233 Y HN 0.269 nan 8.280 nan 0.000 0.541 234 A N -0.315 122.042 122.820 -0.772 0.000 1.930 234 A HA -0.139 4.182 4.320 0.001 0.000 0.217 234 A C 2.119 179.736 177.584 0.055 0.000 1.175 234 A CA 1.348 53.107 52.037 -0.463 0.000 0.627 234 A CB -0.902 17.687 19.000 -0.684 0.000 0.815 234 A HN 0.411 nan 8.150 nan 0.000 0.443 235 L N -0.589 120.732 121.223 0.165 0.000 2.017 235 L HA -0.105 4.235 4.340 0.001 0.000 0.208 235 L C 2.232 179.181 176.870 0.132 0.000 1.073 235 L CA 2.048 57.075 54.840 0.312 0.000 0.745 235 L CB -0.657 41.539 42.059 0.227 0.000 0.894 235 L HN 0.354 nan 8.230 nan 0.000 0.432 236 L N -0.834 120.369 121.223 -0.033 0.000 2.042 236 L HA -0.192 4.148 4.340 0.001 0.000 0.210 236 L C 2.298 179.207 176.870 0.066 0.000 1.076 236 L CA 2.502 57.318 54.840 -0.039 0.000 0.749 236 L CB -1.237 40.691 42.059 -0.219 0.000 0.893 236 L HN 0.356 nan 8.230 nan 0.000 0.432 237 T N -1.281 113.317 114.554 0.073 0.000 2.759 237 T HA -0.204 4.146 4.350 0.001 0.000 0.269 237 T C 1.807 176.567 174.700 0.099 0.000 1.042 237 T CA 1.627 63.813 62.100 0.142 0.000 1.140 237 T CB -0.462 68.465 68.868 0.099 0.000 0.864 237 T HN 0.487 nan 8.240 nan 0.000 0.455 238 H N 0.544 119.672 119.070 0.097 0.000 2.363 238 H HA 0.137 4.694 4.556 0.000 0.000 0.301 238 H C 2.354 177.703 175.328 0.036 0.000 1.074 238 H CA 1.020 57.122 56.048 0.090 0.000 1.354 238 H CB -0.277 29.555 29.762 0.116 0.000 1.397 238 H HN 0.297 nan 8.280 nan 0.000 0.516 239 L N -0.059 121.231 121.223 0.112 0.000 2.017 239 L HA -0.163 4.178 4.340 0.001 0.000 0.208 239 L C 2.737 179.573 176.870 -0.057 0.000 1.073 239 L CA 0.830 55.635 54.840 -0.059 0.000 0.745 239 L CB -0.469 41.501 42.059 -0.148 0.000 0.894 239 L HN 0.041 nan 8.230 nan 0.000 0.432 240 V N 0.128 120.017 119.914 -0.042 0.000 2.343 240 V HA -0.296 3.824 4.120 0.001 0.000 0.247 240 V C 2.763 178.799 176.094 -0.096 0.000 1.051 240 V CA 1.789 64.016 62.300 -0.121 0.000 1.036 240 V CB -1.052 30.666 31.823 -0.176 0.000 0.654 240 V HN 0.489 nan 8.190 nan 0.000 0.451 241 A N -0.422 122.389 122.820 -0.016 0.000 1.933 241 A HA -0.298 4.023 4.320 0.001 0.000 0.218 241 A C 2.112 179.715 177.584 0.031 0.000 1.175 241 A CA 2.291 54.323 52.037 -0.008 0.000 0.628 241 A CB -0.809 18.195 19.000 0.008 0.000 0.814 241 A HN 0.742 nan 8.150 nan 0.000 0.444 242 H N -0.061 118.997 119.070 -0.021 0.000 2.321 242 H HA -0.143 4.414 4.556 0.000 0.000 0.300 242 H C 2.015 177.343 175.328 -0.001 0.000 1.087 242 H CA 2.127 58.187 56.048 0.021 0.000 1.319 242 H CB -0.155 29.621 29.762 0.023 0.000 1.379 242 H HN 0.597 nan 8.280 nan 0.000 0.501 243 E N -0.523 119.640 120.200 -0.060 0.000 2.106 243 E HA -0.108 4.242 4.350 0.001 0.000 0.192 243 E C 1.219 177.711 176.600 -0.179 0.000 0.984 243 E CA 1.460 57.769 56.400 -0.152 0.000 0.806 243 E CB -0.401 29.174 29.700 -0.208 0.000 0.750 243 E HN 0.517 nan 8.360 nan 0.000 0.458 244 C N 0.768 119.970 119.300 -0.164 0.000 2.625 244 C HA 0.443 4.903 4.460 0.001 0.000 0.285 244 C C 1.398 176.298 174.990 -0.149 0.000 1.279 244 C CA 0.165 59.081 59.018 -0.169 0.000 1.698 244 C CB -1.143 26.487 27.740 -0.184 0.000 1.821 244 C HN 0.703 nan 8.230 nan 0.000 0.600 245 G N 1.357 110.069 108.800 -0.147 0.000 2.283 245 G HA2 -0.259 3.701 3.960 0.001 0.000 0.280 245 G HA3 -0.259 3.701 3.960 0.001 0.000 0.280 245 G C -0.048 174.804 174.900 -0.080 0.000 1.029 245 G CA 0.413 45.438 45.100 -0.125 0.000 0.840 245 G HN 0.579 nan 8.290 nan 0.000 0.505 246 L N -1.446 119.740 121.223 -0.062 0.000 2.347 246 L HA 0.772 5.112 4.340 0.001 0.000 0.268 246 L C 0.662 177.530 176.870 -0.004 0.000 1.019 246 L CA -1.085 53.729 54.840 -0.043 0.000 0.806 246 L CB 1.285 43.309 42.059 -0.058 0.000 1.339 246 L HN 0.244 nan 8.230 nan 0.000 0.463 247 E N -0.438 119.764 120.200 0.003 0.000 2.232 247 E HA 0.478 4.828 4.350 0.001 0.000 0.264 247 E C -1.223 175.382 176.600 0.008 0.000 0.973 247 E CA -0.836 55.577 56.400 0.021 0.000 0.849 247 E CB 2.139 31.857 29.700 0.029 0.000 1.198 247 E HN 0.353 nan 8.360 nan 0.000 0.407 248 V N 0.479 120.386 119.914 -0.012 0.000 2.644 248 V HA 0.725 4.845 4.120 0.001 0.000 0.295 248 V C 0.451 176.553 176.094 0.013 0.000 1.053 248 V CA 0.136 62.405 62.300 -0.052 0.000 0.987 248 V CB 1.071 32.763 31.823 -0.218 0.000 1.006 248 V HN 0.778 nan 8.190 nan 0.000 0.472 249 G N 3.283 112.109 108.800 0.044 0.000 3.157 249 G HA2 0.544 4.504 3.960 0.001 0.000 0.206 249 G HA3 0.544 4.504 3.960 0.001 0.000 0.206 249 G C -0.277 174.675 174.900 0.087 0.000 1.903 249 G CA -0.409 44.737 45.100 0.077 0.000 0.771 249 G HN 0.767 nan 8.290 nan 0.000 0.750 250 E N -1.008 119.253 120.200 0.102 0.000 2.299 250 E HA 0.509 4.859 4.350 0.001 0.000 0.265 250 E C -1.868 174.843 176.600 0.186 0.000 0.911 250 E CA -0.755 55.721 56.400 0.125 0.000 0.789 250 E CB 2.875 32.607 29.700 0.054 0.000 1.246 250 E HN 0.187 nan 8.360 nan 0.000 0.427 251 F N 2.262 122.275 119.950 0.104 0.000 2.402 251 F HA 0.486 5.013 4.527 0.000 0.000 0.355 251 F C -1.348 174.541 175.800 0.148 0.000 1.123 251 F CA -1.082 56.977 58.000 0.098 0.000 1.021 251 F CB 0.392 39.444 39.000 0.087 0.000 1.160 251 F HN 0.296 nan 8.300 nan 0.000 0.451 252 I N 6.453 126.670 120.570 -0.588 0.000 2.330 252 I HA 0.222 4.392 4.170 0.001 0.000 0.289 252 I C -0.579 175.044 176.117 -0.824 0.000 1.001 252 I CA -0.323 60.639 61.300 -0.563 0.000 1.193 252 I CB 1.092 38.918 38.000 -0.291 0.000 1.345 252 I HN 0.607 nan 8.210 nan 0.000 0.461 253 H N 5.101 123.669 119.070 -0.836 0.000 2.623 253 H HA 0.403 4.959 4.556 0.000 0.000 0.299 253 H C -0.755 174.231 175.328 -0.570 0.000 1.052 253 H CA -0.507 55.117 56.048 -0.706 0.000 1.231 253 H CB 0.755 30.271 29.762 -0.410 0.000 1.389 253 H HN 0.520 nan 8.280 nan 0.000 0.469 254 T N 5.558 119.909 114.554 -0.338 0.000 2.829 254 T HA 0.272 4.622 4.350 0.001 0.000 0.282 254 T C -0.786 173.557 174.700 -0.595 0.000 0.990 254 T CA -0.298 61.597 62.100 -0.340 0.000 1.028 254 T CB 0.487 69.257 68.868 -0.163 0.000 0.951 254 T HN 0.288 nan 8.240 nan 0.000 0.460 255 F N 0.408 120.194 119.950 -0.273 0.000 2.546 255 F HA 0.639 5.166 4.527 0.000 0.000 0.320 255 F C 1.076 176.619 175.800 -0.429 0.000 1.076 255 F CA -0.778 57.028 58.000 -0.323 0.000 0.928 255 F CB 1.734 40.636 39.000 -0.163 0.000 1.189 255 F HN 0.689 nan 8.300 nan 0.000 0.465 256 G N -0.140 108.558 108.800 -0.170 0.000 2.593 256 G HA2 0.005 3.965 3.960 0.001 0.000 0.212 256 G HA3 0.005 3.965 3.960 0.001 0.000 0.212 256 G C -0.624 174.377 174.900 0.167 0.000 1.934 256 G CA 0.038 45.074 45.100 -0.106 0.000 0.861 256 G HN 0.507 nan 8.290 nan 0.000 0.629 257 D N 1.580 122.190 120.400 0.351 0.000 2.339 257 D HA 0.500 5.140 4.640 0.001 0.000 0.241 257 D C -0.404 176.025 176.300 0.216 0.000 1.183 257 D CA -0.217 53.983 54.000 0.333 0.000 0.859 257 D CB 1.100 42.072 40.800 0.287 0.000 1.067 257 D HN 0.269 nan 8.370 nan 0.000 0.484 258 A N 5.445 128.297 122.820 0.054 0.000 2.273 258 A HA 0.506 4.826 4.320 0.001 0.000 0.315 258 A C -0.412 177.110 177.584 -0.103 0.000 1.256 258 A CA -0.719 51.202 52.037 -0.194 0.000 0.851 258 A CB 0.644 19.298 19.000 -0.576 0.000 1.172 258 A HN 0.739 nan 8.150 nan 0.000 0.508 259 H N 1.180 120.145 119.070 -0.174 0.000 2.865 259 H HA 0.770 5.326 4.556 0.001 0.000 0.372 259 H C -2.137 173.079 175.328 -0.187 0.000 1.173 259 H CA -1.323 54.601 56.048 -0.208 0.000 1.147 259 H CB 1.594 31.175 29.762 -0.301 0.000 1.805 259 H HN 0.509 nan 8.280 nan 0.000 0.553 260 L N 2.453 123.649 121.223 -0.045 0.000 2.372 260 L HA 0.323 4.664 4.340 0.001 0.000 0.274 260 L C -1.436 175.425 176.870 -0.014 0.000 0.988 260 L CA -0.748 54.111 54.840 0.032 0.000 0.833 260 L CB 0.633 42.737 42.059 0.076 0.000 1.236 260 L HN 0.553 nan 8.230 nan 0.000 0.410 261 Y N 3.705 124.059 120.300 0.091 0.000 2.480 261 Y HA 0.060 4.611 4.550 0.000 0.000 0.338 261 Y C 1.593 177.448 175.900 -0.074 0.000 1.220 261 Y CA 0.276 58.318 58.100 -0.097 0.000 1.430 261 Y CB 0.721 38.963 38.460 -0.363 0.000 1.311 261 Y HN 0.452 nan 8.280 nan 0.000 0.575 262 V N 1.806 121.791 119.914 0.118 0.000 2.594 262 V HA -0.310 3.810 4.120 0.001 0.000 0.253 262 V C 1.123 177.286 176.094 0.114 0.000 1.069 262 V CA 2.241 64.645 62.300 0.172 0.000 1.082 262 V CB -0.870 31.068 31.823 0.193 0.000 0.680 262 V HN 0.870 nan 8.190 nan 0.000 0.469 263 N N -1.420 117.293 118.700 0.023 0.000 2.313 263 N HA -0.014 4.726 4.740 0.001 0.000 0.207 263 N C 1.013 176.586 175.510 0.105 0.000 1.141 263 N CA 0.291 53.358 53.050 0.028 0.000 0.830 263 N CB -0.280 38.212 38.487 0.008 0.000 1.008 263 N HN 0.631 nan 8.380 nan 0.000 0.481 264 H N -0.752 118.334 119.070 0.026 0.000 2.784 264 H HA 0.233 4.789 4.556 0.001 0.000 0.273 264 H C 1.121 176.316 175.328 -0.221 0.000 1.112 264 H CA -0.584 55.359 56.048 -0.175 0.000 1.162 264 H CB 0.699 30.382 29.762 -0.131 0.000 1.586 264 H HN 0.098 nan 8.280 nan 0.000 0.548 265 L N 1.105 122.343 121.223 0.025 0.000 1.994 265 L HA -0.184 4.156 4.340 0.001 0.000 0.208 265 L C 1.537 178.368 176.870 -0.063 0.000 1.071 265 L CA 1.832 56.660 54.840 -0.020 0.000 0.745 265 L CB -0.554 41.514 42.059 0.016 0.000 0.892 265 L HN 0.412 nan 8.230 nan 0.000 0.431 266 D N -0.673 119.699 120.400 -0.047 0.000 2.144 266 D HA -0.194 4.446 4.640 0.001 0.000 0.199 266 D C 2.253 178.506 176.300 -0.078 0.000 0.984 266 D CA 0.967 54.940 54.000 -0.046 0.000 0.834 266 D CB -0.005 40.783 40.800 -0.019 0.000 0.955 266 D HN 0.337 nan 8.370 nan 0.000 0.465 267 Q N 0.081 119.788 119.800 -0.155 0.000 2.046 267 Q HA -0.046 4.295 4.340 0.001 0.000 0.200 267 Q C 2.159 178.032 176.000 -0.212 0.000 0.975 267 Q CA 0.441 56.107 55.803 -0.227 0.000 0.836 267 Q CB -0.077 28.360 28.738 -0.502 0.000 0.896 267 Q HN 0.193 nan 8.270 nan 0.000 0.428 268 I N 0.877 121.275 120.570 -0.288 0.000 2.315 268 I HA -0.238 3.932 4.170 0.001 0.000 0.248 268 I C 1.411 177.511 176.117 -0.028 0.000 1.117 268 I CA 1.562 62.811 61.300 -0.086 0.000 1.404 268 I CB -0.347 37.621 38.000 -0.053 0.000 1.071 268 I HN 0.205 nan 8.210 nan 0.000 0.419 269 K N -0.048 120.318 120.400 -0.056 0.000 2.148 269 K HA -0.182 4.138 4.320 0.001 0.000 0.204 269 K C 2.010 178.597 176.600 -0.021 0.000 1.050 269 K CA 0.940 57.203 56.287 -0.040 0.000 0.942 269 K CB -0.073 32.400 32.500 -0.045 0.000 0.724 269 K HN 0.222 nan 8.250 nan 0.000 0.446 270 E N 1.419 121.611 120.200 -0.014 0.000 2.072 270 E HA -0.226 4.124 4.350 0.001 0.000 0.190 270 E C 2.033 178.636 176.600 0.005 0.000 0.982 270 E CA 1.231 57.632 56.400 0.002 0.000 0.803 270 E CB 0.135 29.843 29.700 0.014 0.000 0.755 270 E HN 0.308 nan 8.360 nan 0.000 0.453 271 Q N 0.224 120.046 119.800 0.037 0.000 2.135 271 Q HA -0.123 4.218 4.340 0.001 0.000 0.204 271 Q C 2.417 178.409 176.000 -0.013 0.000 0.981 271 Q CA 1.104 56.929 55.803 0.036 0.000 0.856 271 Q CB -0.071 28.766 28.738 0.166 0.000 0.902 271 Q HN 0.290 nan 8.270 nan 0.000 0.425 272 L N 0.473 121.699 121.223 0.004 0.000 2.275 272 L HA -0.113 4.227 4.340 0.001 0.000 0.215 272 L C 2.304 179.156 176.870 -0.030 0.000 1.119 272 L CA 1.122 55.956 54.840 -0.011 0.000 0.790 272 L CB -0.208 41.842 42.059 -0.015 0.000 0.919 272 L HN 0.302 nan 8.230 nan 0.000 0.443 273 S N -1.254 114.425 115.700 -0.035 0.000 2.603 273 S HA 0.063 4.534 4.470 0.001 0.000 0.220 273 S C 0.938 175.507 174.600 -0.052 0.000 0.967 273 S CA -0.329 57.854 58.200 -0.029 0.000 0.920 273 S CB -0.065 63.128 63.200 -0.011 0.000 0.773 273 S HN 0.291 nan 8.310 nan 0.000 0.529 274 R N 1.088 121.507 120.500 -0.136 0.000 2.528 274 R HA 0.482 4.822 4.340 0.001 0.000 0.271 274 R C -0.686 175.499 176.300 -0.191 0.000 1.056 274 R CA -0.155 55.764 56.100 -0.302 0.000 1.117 274 R CB 0.686 30.525 30.300 -0.768 0.000 1.085 274 R HN 0.083 nan 8.270 nan 0.000 0.530 275 T N 3.785 118.283 114.554 -0.094 0.000 2.788 275 T HA 0.249 4.600 4.350 0.001 0.000 0.296 275 T C -2.376 172.397 174.700 0.121 0.000 1.009 275 T CA -1.626 60.504 62.100 0.050 0.000 0.949 275 T CB 1.424 70.364 68.868 0.120 0.000 0.946 275 T HN 0.293 nan 8.240 nan 0.000 0.453 276 P HA 0.136 nan 4.420 nan 0.000 0.261 276 P C 0.118 177.506 177.300 0.147 0.000 1.173 276 P CA 0.008 63.177 63.100 0.115 0.000 0.760 276 P CB 0.573 32.328 31.700 0.092 0.000 0.783 277 R N 4.304 124.902 120.500 0.164 0.000 2.608 277 R HA 0.497 4.838 4.340 0.001 0.000 0.255 277 R C -1.990 174.367 176.300 0.095 0.000 1.086 277 R CA -1.783 54.386 56.100 0.116 0.000 1.125 277 R CB -0.337 30.014 30.300 0.086 0.000 1.193 277 R HN 0.359 nan 8.270 nan 0.000 0.553 278 P HA 0.090 nan 4.420 nan 0.000 0.271 278 P C -1.058 176.297 177.300 0.091 0.000 1.216 278 P CA -0.131 63.013 63.100 0.075 0.000 0.776 278 P CB 0.750 32.484 31.700 0.056 0.000 0.881 279 A N 5.654 128.535 122.820 0.101 0.000 2.425 279 A HA 0.406 4.726 4.320 0.001 0.000 0.242 279 A C -1.662 175.988 177.584 0.111 0.000 1.077 279 A CA -0.897 51.211 52.037 0.118 0.000 0.781 279 A CB -1.153 17.915 19.000 0.113 0.000 1.020 279 A HN 0.459 nan 8.150 nan 0.000 0.494 280 P HA 0.304 nan 4.420 nan 0.000 0.286 280 P C -0.348 176.974 177.300 0.037 0.000 1.293 280 P CA -0.073 63.069 63.100 0.070 0.000 0.770 280 P CB 0.535 32.250 31.700 0.024 0.000 1.206 281 T N 0.263 114.797 114.554 -0.033 0.000 2.863 281 T HA 0.457 4.807 4.350 0.001 0.000 0.285 281 T C -0.498 174.093 174.700 -0.181 0.000 1.009 281 T CA -0.311 61.762 62.100 -0.045 0.000 0.989 281 T CB 0.857 69.714 68.868 -0.018 0.000 1.004 281 T HN 0.194 nan 8.240 nan 0.000 0.455 282 L N 3.061 124.140 121.223 -0.240 0.000 2.309 282 L HA 0.596 4.936 4.340 0.001 0.000 0.282 282 L C -0.327 176.390 176.870 -0.255 0.000 1.036 282 L CA -0.163 54.421 54.840 -0.426 0.000 0.806 282 L CB 1.455 43.068 42.059 -0.743 0.000 1.220 282 L HN 0.604 nan 8.230 nan 0.000 0.429 283 Q N 4.495 124.173 119.800 -0.203 0.000 2.304 283 Q HA 0.575 4.915 4.340 0.001 0.000 0.270 283 Q C -1.908 174.028 176.000 -0.108 0.000 1.035 283 Q CA -0.601 55.134 55.803 -0.114 0.000 0.781 283 Q CB 1.580 30.273 28.738 -0.076 0.000 1.261 283 Q HN 0.688 nan 8.270 nan 0.000 0.444 284 L N 2.593 123.762 121.223 -0.091 0.000 2.330 284 L HA 0.472 4.812 4.340 0.001 0.000 0.271 284 L C 0.086 176.900 176.870 -0.094 0.000 1.013 284 L CA -1.033 53.741 54.840 -0.109 0.000 0.816 284 L CB 1.592 43.511 42.059 -0.233 0.000 1.287 284 L HN 0.675 nan 8.230 nan 0.000 0.435 285 N N 2.992 121.614 118.700 -0.130 0.000 2.417 285 N HA 0.016 4.757 4.740 0.001 0.000 0.272 285 N C -1.585 173.938 175.510 0.022 0.000 1.304 285 N CA -0.889 52.087 53.050 -0.124 0.000 0.906 285 N CB 0.838 39.138 38.487 -0.313 0.000 1.135 285 N HN 0.370 nan 8.380 nan 0.000 0.483 286 P HA -0.077 nan 4.420 nan 0.000 0.225 286 P C -0.108 177.170 177.300 -0.037 0.000 1.156 286 P CA 0.967 64.148 63.100 0.136 0.000 0.787 286 P CB 0.409 32.175 31.700 0.109 0.000 0.802 287 D N 0.066 120.410 120.400 -0.094 0.000 2.162 287 D HA -0.031 4.610 4.640 0.001 0.000 0.205 287 D C 1.018 177.138 176.300 -0.301 0.000 0.964 287 D CA 0.859 54.786 54.000 -0.122 0.000 0.847 287 D CB 0.003 40.770 40.800 -0.054 0.000 0.988 287 D HN 0.241 nan 8.370 nan 0.000 0.480 288 K N 0.436 120.686 120.400 -0.251 0.000 2.174 288 K HA 0.085 4.405 4.320 0.001 0.000 0.275 288 K C 0.452 176.997 176.600 -0.092 0.000 1.015 288 K CA -0.104 56.112 56.287 -0.118 0.000 0.933 288 K CB 0.832 33.266 32.500 -0.110 0.000 1.025 288 K HN 0.043 nan 8.250 nan 0.000 0.463 289 H N 0.573 119.836 119.070 0.323 0.000 3.266 289 H HA 0.004 4.561 4.556 0.000 0.000 0.246 289 H C -0.430 174.957 175.328 0.099 0.000 0.998 289 H CA -0.254 55.896 56.048 0.170 0.000 1.152 289 H CB 0.534 30.263 29.762 -0.055 0.000 1.466 289 H HN 0.617 nan 8.280 nan 0.000 0.481 290 D N 2.749 123.282 120.400 0.222 0.000 2.348 290 D HA 0.008 4.648 4.640 0.001 0.000 0.259 290 D C 1.577 177.925 176.300 0.079 0.000 1.296 290 D CA -0.222 53.830 54.000 0.085 0.000 0.931 290 D CB 0.356 41.230 40.800 0.123 0.000 1.067 290 D HN 0.387 nan 8.370 nan 0.000 0.503 291 I N 0.287 120.708 120.570 -0.249 0.000 2.756 291 I HA -0.103 4.068 4.170 0.001 0.000 0.262 291 I C 1.099 177.185 176.117 -0.051 0.000 1.225 291 I CA 0.586 61.595 61.300 -0.485 0.000 1.472 291 I CB -0.285 37.349 38.000 -0.610 0.000 1.094 291 I HN 0.064 nan 8.210 nan 0.000 0.454 292 F N 1.579 121.580 119.950 0.086 0.000 2.558 292 F HA 0.024 4.551 4.527 0.001 0.000 0.298 292 F C 1.202 177.091 175.800 0.148 0.000 1.119 292 F CA 0.485 58.573 58.000 0.147 0.000 1.451 292 F CB -0.540 38.514 39.000 0.090 0.000 1.091 292 F HN 0.181 nan 8.300 nan 0.000 0.563 293 D N -0.920 119.682 120.400 0.337 0.000 2.643 293 D HA 0.068 4.709 4.640 0.001 0.000 0.244 293 D C -0.319 176.192 176.300 0.351 0.000 1.257 293 D CA 0.048 54.183 54.000 0.225 0.000 0.831 293 D CB -0.106 40.788 40.800 0.157 0.000 1.043 293 D HN -0.058 nan 8.370 nan 0.000 0.488 294 F N 1.160 121.219 119.950 0.181 0.000 2.379 294 F HA 0.309 4.836 4.527 0.000 0.000 0.332 294 F C 0.766 176.678 175.800 0.187 0.000 1.096 294 F CA -0.952 57.130 58.000 0.137 0.000 1.105 294 F CB 1.343 40.403 39.000 0.101 0.000 1.189 294 F HN -0.201 nan 8.300 nan 0.000 0.515 295 D N 1.362 121.842 120.400 0.133 0.000 2.450 295 D HA 0.296 4.936 4.640 0.001 0.000 0.238 295 D C 1.104 177.433 176.300 0.049 0.000 1.020 295 D CA -0.436 53.648 54.000 0.140 0.000 1.010 295 D CB 1.224 42.086 40.800 0.102 0.000 1.342 295 D HN 0.261 nan 8.370 nan 0.000 0.530 296 M N 1.115 120.746 119.600 0.052 0.000 2.103 296 M HA -0.233 4.247 4.480 0.001 0.000 0.255 296 M C 1.723 178.002 176.300 -0.035 0.000 1.074 296 M CA 1.961 57.257 55.300 -0.007 0.000 1.090 296 M CB -1.500 31.109 32.600 0.015 0.000 1.325 296 M HN 0.601 nan 8.290 nan 0.000 0.403 297 K N -0.513 119.863 120.400 -0.040 0.000 2.281 297 K HA -0.151 4.169 4.320 0.001 0.000 0.203 297 K C 0.967 177.488 176.600 -0.132 0.000 1.046 297 K CA 1.485 57.729 56.287 -0.072 0.000 0.938 297 K CB -0.463 32.000 32.500 -0.063 0.000 0.737 297 K HN 0.377 nan 8.250 nan 0.000 0.458 298 D N 0.882 121.154 120.400 -0.213 0.000 2.347 298 D HA 0.071 4.712 4.640 0.001 0.000 0.215 298 D C 0.442 176.625 176.300 -0.195 0.000 0.976 298 D CA 0.657 54.432 54.000 -0.375 0.000 0.884 298 D CB 0.162 40.366 40.800 -0.993 0.000 0.915 298 D HN 0.296 nan 8.370 nan 0.000 0.526 299 I N 1.252 121.777 120.570 -0.075 0.000 2.406 299 I HA 0.217 4.387 4.170 0.001 0.000 0.290 299 I C -0.160 175.943 176.117 -0.023 0.000 0.999 299 I CA -0.797 60.490 61.300 -0.022 0.000 1.124 299 I CB 1.749 39.755 38.000 0.011 0.000 1.289 299 I HN -0.270 nan 8.210 nan 0.000 0.441 300 K N 6.083 126.457 120.400 -0.043 0.000 2.482 300 K HA 0.618 4.938 4.320 0.001 0.000 0.251 300 K C -1.690 174.847 176.600 -0.104 0.000 0.936 300 K CA -0.883 55.382 56.287 -0.037 0.000 0.791 300 K CB 2.575 35.046 32.500 -0.048 0.000 1.213 300 K HN 0.384 nan 8.250 nan 0.000 0.428 301 L N 4.939 126.089 121.223 -0.122 0.000 2.255 301 L HA 0.370 4.710 4.340 0.001 0.000 0.289 301 L C -1.171 175.598 176.870 -0.169 0.000 1.046 301 L CA -0.465 54.191 54.840 -0.305 0.000 0.816 301 L CB 0.546 42.251 42.059 -0.591 0.000 1.197 301 L HN 0.670 nan 8.230 nan 0.000 0.427 302 L N 5.143 126.283 121.223 -0.138 0.000 2.343 302 L HA 0.502 4.842 4.340 0.001 0.000 0.275 302 L C 0.550 177.403 176.870 -0.029 0.000 1.056 302 L CA -0.993 53.809 54.840 -0.063 0.000 0.804 302 L CB 0.694 42.724 42.059 -0.048 0.000 1.203 302 L HN 0.663 nan 8.230 nan 0.000 0.440 303 N N 0.375 119.077 118.700 0.004 0.000 2.735 303 N HA -0.276 4.464 4.740 0.001 0.000 0.248 303 N C -0.862 174.695 175.510 0.077 0.000 1.083 303 N CA 0.681 53.746 53.050 0.026 0.000 0.703 303 N CB -1.342 37.156 38.487 0.018 0.000 1.005 303 N HN 0.582 nan 8.380 nan 0.000 0.550 304 Y N 1.827 122.082 120.300 -0.076 0.000 2.365 304 Y HA 0.375 4.925 4.550 0.001 0.000 0.340 304 Y C -0.039 175.833 175.900 -0.047 0.000 1.016 304 Y CA -1.151 56.904 58.100 -0.075 0.000 1.196 304 Y CB 0.732 39.121 38.460 -0.118 0.000 1.167 304 Y HN 0.051 nan 8.280 nan 0.000 0.509 305 D N 8.880 129.073 120.400 -0.346 0.000 2.468 305 D HA 0.310 4.951 4.640 0.001 0.000 0.272 305 D C -2.982 173.077 176.300 -0.402 0.000 1.221 305 D CA -1.787 52.012 54.000 -0.335 0.000 0.860 305 D CB 0.823 41.530 40.800 -0.156 0.000 1.190 305 D HN 0.279 nan 8.370 nan 0.000 0.509 306 P HA 0.215 nan 4.420 nan 0.000 0.278 306 P C -0.470 176.747 177.300 -0.138 0.000 1.266 306 P CA -0.424 62.462 63.100 -0.357 0.000 0.807 306 P CB 1.024 32.409 31.700 -0.525 0.000 1.094 307 Y N 0.497 120.725 120.300 -0.120 0.000 2.299 307 Y HA 0.215 4.766 4.550 0.001 0.000 0.335 307 Y C -1.212 174.661 175.900 -0.044 0.000 1.287 307 Y CA -1.621 56.445 58.100 -0.057 0.000 1.424 307 Y CB -0.616 37.835 38.460 -0.015 0.000 1.326 307 Y HN 0.317 nan 8.280 nan 0.000 0.567 308 P HA 0.051 nan 4.420 nan 0.000 0.268 308 P C -1.043 176.320 177.300 0.105 0.000 1.208 308 P CA -0.193 62.960 63.100 0.088 0.000 0.777 308 P CB 0.465 32.212 31.700 0.078 0.000 0.875 309 A N 3.046 125.915 122.820 0.081 0.000 2.483 309 A HA 0.281 4.601 4.320 0.001 0.000 0.238 309 A C 0.431 178.080 177.584 0.108 0.000 1.070 309 A CA -0.172 51.917 52.037 0.087 0.000 0.770 309 A CB -0.544 18.503 19.000 0.077 0.000 1.008 309 A HN 0.482 nan 8.150 nan 0.000 0.497 310 I N 2.819 123.471 120.570 0.136 0.000 2.354 310 I HA 0.216 4.387 4.170 0.001 0.000 0.286 310 I C 0.539 176.789 176.117 0.223 0.000 1.007 310 I CA -0.537 60.879 61.300 0.193 0.000 1.167 310 I CB 1.269 39.447 38.000 0.296 0.000 1.320 310 I HN 0.682 nan 8.210 nan 0.000 0.458 311 K N 6.363 126.865 120.400 0.170 0.000 2.270 311 K HA 0.713 5.033 4.320 0.001 0.000 0.276 311 K C -1.015 175.698 176.600 0.188 0.000 1.023 311 K CA -0.020 56.362 56.287 0.158 0.000 0.955 311 K CB 1.408 33.974 32.500 0.111 0.000 0.975 311 K HN 0.767 nan 8.250 nan 0.000 0.471 312 A N 4.691 127.633 122.820 0.204 0.000 2.594 312 A HA 0.557 4.878 4.320 0.001 0.000 0.295 312 A C -2.825 174.884 177.584 0.209 0.000 1.071 312 A CA -1.290 50.869 52.037 0.203 0.000 0.685 312 A CB 1.299 20.433 19.000 0.223 0.000 1.285 312 A HN 0.611 nan 8.150 nan 0.000 0.405 313 P HA 0.460 nan 4.420 nan 0.000 0.275 313 P C -0.591 176.867 177.300 0.263 0.000 1.228 313 P CA -0.297 62.922 63.100 0.199 0.000 0.786 313 P CB 0.853 32.641 31.700 0.145 0.000 0.927 314 V N 1.566 121.564 119.914 0.139 0.000 2.644 314 V HA 0.530 4.650 4.120 0.001 0.000 0.295 314 V C 0.509 176.571 176.094 -0.053 0.000 1.053 314 V CA -0.707 61.642 62.300 0.081 0.000 0.987 314 V CB 1.130 32.981 31.823 0.046 0.000 1.006 314 V HN 0.704 nan 8.190 nan 0.000 0.472 315 A N 4.417 127.092 122.820 -0.240 0.000 2.301 315 A HA 0.772 5.093 4.320 0.001 0.000 0.298 315 A C -0.432 177.036 177.584 -0.194 0.000 1.185 315 A CA -0.275 51.537 52.037 -0.374 0.000 0.830 315 A CB 0.619 19.022 19.000 -0.994 0.000 1.112 315 A HN 0.720 nan 8.150 nan 0.000 0.508 316 V N 0.000 119.852 119.914 -0.103 0.000 2.409 316 V HA 0.000 4.120 4.120 0.001 0.000 0.244 316 V CA 0.000 62.301 62.300 0.002 0.000 1.235 316 V CB 0.000 31.863 31.823 0.066 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556