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 3kh8_1_B DATA FIRST_RESID 3 DATA SEQUENCE VNVDKILNSP EATYTATYNQ RDLLMYAVGI GESDLQFTYE FDEKFSAFPL DATA SEQUENCE YPVCLPFKGQ SQDVVPFPPX XXXXXPDGMP XXNPAMILHG EQSVEILRPL DATA SEQUENCE DPSGGTLTGK TKVISFYDKG KGTLMETQTQ FEDGNGPVAK LISGSFIRGL DATA SEQUENCE TGYEGKGRKL PARVQIPKRQ PDFNDEFKTS PHQAQVYRLS GDYNSLHIDP DATA SEQUENCE EIAKSVGFKQ PILHGLCSMG VASRALFKQF CGGDVARFKS IRVRFSSPCF DATA SEQUENCE PGETIQTRMW QEGSGKVLFQ AVVKERGAVI VDGGEFVYTQ DA 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 175.982 176.094 -0.186 0.000 1.182 3 V CA 0.000 62.187 62.300 -0.188 0.000 1.235 3 V CB 0.000 31.622 31.823 -0.335 0.000 1.184 4 N N 5.287 123.867 118.700 -0.201 0.000 2.485 4 N HA 0.344 5.083 4.740 -0.002 0.000 0.243 4 N C 0.673 176.042 175.510 -0.234 0.000 0.987 4 N CA 0.071 53.024 53.050 -0.161 0.000 0.940 4 N CB 1.891 40.309 38.487 -0.116 0.000 1.122 4 N HN 0.591 nan 8.380 nan 0.000 0.509 5 V N 2.869 122.666 119.914 -0.195 0.000 2.548 5 V HA -0.139 3.980 4.120 -0.002 0.000 0.249 5 V C 1.570 177.578 176.094 -0.144 0.000 1.055 5 V CA 1.170 63.344 62.300 -0.210 0.000 1.065 5 V CB -0.252 31.545 31.823 -0.043 0.000 0.681 5 V HN 0.567 nan 8.190 nan 0.000 0.462 6 D N 0.485 120.832 120.400 -0.088 0.000 2.123 6 D HA -0.176 4.463 4.640 -0.002 0.000 0.196 6 D C 2.243 178.491 176.300 -0.087 0.000 0.992 6 D CA 1.358 55.318 54.000 -0.067 0.000 0.833 6 D CB -0.116 40.659 40.800 -0.041 0.000 0.954 6 D HN 0.419 nan 8.370 nan 0.000 0.455 7 K N -0.014 120.319 120.400 -0.110 0.000 2.155 7 K HA 0.010 4.329 4.320 -0.002 0.000 0.203 7 K C 2.284 178.800 176.600 -0.141 0.000 1.052 7 K CA 0.369 56.589 56.287 -0.113 0.000 0.948 7 K CB 0.099 32.531 32.500 -0.114 0.000 0.728 7 K HN 0.145 nan 8.250 nan 0.000 0.448 8 I N 1.007 121.454 120.570 -0.205 0.000 2.179 8 I HA -0.276 3.893 4.170 -0.002 0.000 0.242 8 I C 1.924 177.949 176.117 -0.152 0.000 1.088 8 I CA 1.304 62.461 61.300 -0.240 0.000 1.357 8 I CB -0.117 37.615 38.000 -0.445 0.000 1.051 8 I HN 0.109 nan 8.210 nan 0.000 0.409 9 L N 0.172 121.320 121.223 -0.125 0.000 2.478 9 L HA -0.048 4.291 4.340 -0.002 0.000 0.223 9 L C 1.658 178.494 176.870 -0.058 0.000 1.140 9 L CA 0.611 55.406 54.840 -0.076 0.000 0.842 9 L CB -0.467 41.555 42.059 -0.062 0.000 0.953 9 L HN 0.329 nan 8.230 nan 0.000 0.452 10 N N -0.877 117.784 118.700 -0.064 0.000 2.282 10 N HA -0.005 4.734 4.740 -0.002 0.000 0.185 10 N C 0.696 176.176 175.510 -0.050 0.000 1.099 10 N CA 0.082 53.103 53.050 -0.049 0.000 0.878 10 N CB 0.573 39.033 38.487 -0.045 0.000 0.993 10 N HN 0.013 nan 8.380 nan 0.000 0.481 11 S N 2.973 118.636 115.700 -0.063 0.000 2.563 11 S HA 0.065 4.534 4.470 -0.002 0.000 0.294 11 S C -2.224 172.349 174.600 -0.044 0.000 1.279 11 S CA -0.960 57.205 58.200 -0.058 0.000 1.069 11 S CB 0.386 63.541 63.200 -0.074 0.000 0.828 11 S HN 0.123 nan 8.310 nan 0.000 0.497 12 P HA 0.097 nan 4.420 nan 0.000 0.269 12 P C -0.303 176.982 177.300 -0.026 0.000 1.209 12 P CA -0.349 62.734 63.100 -0.028 0.000 0.776 12 P CB 0.234 31.919 31.700 -0.024 0.000 0.876 13 E N 1.451 121.637 120.200 -0.023 0.000 2.467 13 E HA 0.261 4.610 4.350 -0.002 0.000 0.264 13 E C -0.384 176.211 176.600 -0.008 0.000 1.020 13 E CA -0.702 55.686 56.400 -0.020 0.000 0.945 13 E CB 0.202 29.886 29.700 -0.027 0.000 0.942 13 E HN 0.440 nan 8.360 nan 0.000 0.449 14 A N 2.858 125.683 122.820 0.008 0.000 2.309 14 A HA 0.437 4.756 4.320 -0.002 0.000 0.298 14 A C -0.051 177.580 177.584 0.079 0.000 1.165 14 A CA -0.366 51.696 52.037 0.042 0.000 0.821 14 A CB 0.949 19.976 19.000 0.046 0.000 1.102 14 A HN 0.702 nan 8.150 nan 0.000 0.500 15 T N 0.243 114.846 114.554 0.082 0.000 2.807 15 T HA 0.719 5.068 4.350 -0.002 0.000 0.279 15 T C -0.607 174.186 174.700 0.155 0.000 0.993 15 T CA -0.430 61.701 62.100 0.051 0.000 0.970 15 T CB 0.731 69.600 68.868 0.002 0.000 0.950 15 T HN 1.151 nan 8.240 nan 0.000 0.441 16 Y N -0.907 119.393 120.300 0.001 0.000 2.705 16 Y HA 0.796 5.345 4.550 -0.002 0.000 0.332 16 Y C -0.969 174.975 175.900 0.074 0.000 1.221 16 Y CA -1.324 56.794 58.100 0.030 0.000 1.059 16 Y CB 0.894 39.371 38.460 0.027 0.000 1.298 16 Y HN 0.570 nan 8.280 nan 0.000 0.459 17 T N 1.827 116.523 114.554 0.238 0.000 2.823 17 T HA 0.817 5.166 4.350 -0.002 0.000 0.279 17 T C -0.816 174.046 174.700 0.270 0.000 0.998 17 T CA -0.343 61.849 62.100 0.153 0.000 0.994 17 T CB 1.152 70.085 68.868 0.108 0.000 0.960 17 T HN 0.934 nan 8.240 nan 0.000 0.448 18 A N 2.666 125.609 122.820 0.206 0.000 2.365 18 A HA 0.865 5.184 4.320 -0.002 0.000 0.318 18 A C -0.193 177.467 177.584 0.126 0.000 1.091 18 A CA -0.686 51.474 52.037 0.206 0.000 0.763 18 A CB 1.350 20.466 19.000 0.193 0.000 1.248 18 A HN 0.714 nan 8.150 nan 0.000 0.442 19 T N 1.265 115.900 114.554 0.135 0.000 2.906 19 T HA 0.707 5.056 4.350 -0.002 0.000 0.295 19 T C -1.330 173.489 174.700 0.198 0.000 1.061 19 T CA -0.198 61.962 62.100 0.099 0.000 1.000 19 T CB 1.277 70.164 68.868 0.031 0.000 1.103 19 T HN 0.877 nan 8.240 nan 0.000 0.486 20 Y N 0.320 120.653 120.300 0.056 0.000 2.513 20 Y HA 0.756 5.305 4.550 -0.002 0.000 0.340 20 Y C -0.710 175.204 175.900 0.023 0.000 1.055 20 Y CA -1.382 56.764 58.100 0.077 0.000 1.020 20 Y CB 1.044 39.602 38.460 0.163 0.000 1.301 20 Y HN 0.661 nan 8.280 nan 0.000 0.453 21 N N 0.932 119.651 118.700 0.031 0.000 2.592 21 N HA 0.282 5.021 4.740 -0.002 0.000 0.292 21 N C 0.347 175.898 175.510 0.068 0.000 1.260 21 N CA -0.740 52.288 53.050 -0.036 0.000 0.910 21 N CB 0.864 39.332 38.487 -0.032 0.000 1.257 21 N HN 0.865 nan 8.380 nan 0.000 0.569 22 Q N -0.652 119.172 119.800 0.040 0.000 2.124 22 Q HA -0.136 4.203 4.340 -0.002 0.000 0.202 22 Q C 1.788 177.831 176.000 0.072 0.000 0.977 22 Q CA 1.313 57.170 55.803 0.090 0.000 0.850 22 Q CB -0.095 28.644 28.738 0.003 0.000 0.901 22 Q HN 0.602 nan 8.270 nan 0.000 0.429 23 R N 0.672 121.189 120.500 0.029 0.000 2.091 23 R HA -0.170 4.169 4.340 -0.002 0.000 0.238 23 R C 1.491 177.818 176.300 0.044 0.000 1.136 23 R CA 1.773 57.891 56.100 0.029 0.000 0.959 23 R CB 0.025 30.337 30.300 0.020 0.000 0.856 23 R HN 0.239 nan 8.270 nan 0.000 0.437 24 D N 0.597 121.026 120.400 0.049 0.000 2.123 24 D HA -0.183 4.456 4.640 -0.002 0.000 0.196 24 D C 1.996 178.249 176.300 -0.077 0.000 0.992 24 D CA 1.237 55.262 54.000 0.042 0.000 0.833 24 D CB -0.154 40.714 40.800 0.114 0.000 0.954 24 D HN 0.313 nan 8.370 nan 0.000 0.455 25 L N 0.338 121.481 121.223 -0.135 0.000 2.046 25 L HA -0.147 4.192 4.340 -0.002 0.000 0.208 25 L C 2.653 179.545 176.870 0.038 0.000 1.077 25 L CA 0.713 55.432 54.840 -0.202 0.000 0.747 25 L CB -0.456 41.551 42.059 -0.086 0.000 0.896 25 L HN 0.028 nan 8.230 nan 0.000 0.432 26 L N -1.232 120.061 121.223 0.117 0.000 2.046 26 L HA -0.235 4.104 4.340 -0.002 0.000 0.208 26 L C 2.648 179.559 176.870 0.069 0.000 1.077 26 L CA 0.946 55.865 54.840 0.132 0.000 0.747 26 L CB -0.456 41.668 42.059 0.108 0.000 0.896 26 L HN 0.315 nan 8.230 nan 0.000 0.432 27 M N -0.734 118.897 119.600 0.052 0.000 2.159 27 M HA -0.255 4.224 4.480 -0.002 0.000 0.263 27 M C 2.178 178.490 176.300 0.020 0.000 1.063 27 M CA 1.777 57.096 55.300 0.032 0.000 1.110 27 M CB -0.667 31.956 32.600 0.038 0.000 1.374 27 M HN 0.206 nan 8.290 nan 0.000 0.411 28 Y N 0.304 120.559 120.300 -0.076 0.000 2.163 28 Y HA -0.059 4.490 4.550 -0.001 0.000 0.288 28 Y C 2.164 178.004 175.900 -0.100 0.000 1.136 28 Y CA 2.084 60.138 58.100 -0.077 0.000 1.147 28 Y CB -0.845 37.615 38.460 -0.000 0.000 0.987 28 Y HN 0.264 nan 8.280 nan 0.000 0.509 29 A N 0.080 122.813 122.820 -0.145 0.000 1.908 29 A HA -0.208 4.111 4.320 -0.002 0.000 0.218 29 A C 2.358 179.775 177.584 -0.278 0.000 1.181 29 A CA 2.780 54.651 52.037 -0.276 0.000 0.627 29 A CB -1.714 17.273 19.000 -0.021 0.000 0.818 29 A HN 0.632 nan 8.150 nan 0.000 0.445 30 V N -1.804 118.028 119.914 -0.138 0.000 2.515 30 V HA 0.005 4.124 4.120 -0.002 0.000 0.250 30 V C 2.283 178.300 176.094 -0.128 0.000 1.058 30 V CA 2.037 64.277 62.300 -0.101 0.000 1.064 30 V CB -1.645 30.161 31.823 -0.028 0.000 0.675 30 V HN 0.412 nan 8.190 nan 0.000 0.461 31 G N 1.712 110.416 108.800 -0.160 0.000 2.422 31 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.218 31 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.218 31 G C 1.470 176.304 174.900 -0.110 0.000 1.146 31 G CA 1.316 46.355 45.100 -0.102 0.000 0.769 31 G HN 0.857 nan 8.290 nan 0.000 0.547 32 I N -2.669 117.681 120.570 -0.368 0.000 3.684 32 I HA 0.472 4.641 4.170 -0.002 0.000 0.304 32 I C 1.499 177.300 176.117 -0.527 0.000 1.278 32 I CA 0.459 61.467 61.300 -0.488 0.000 1.272 32 I CB 0.033 37.570 38.000 -0.772 0.000 1.029 32 I HN 0.197 nan 8.210 nan 0.000 0.458 33 G N 1.547 110.119 108.800 -0.380 0.000 2.143 33 G HA2 -0.308 3.651 3.960 -0.002 0.000 0.249 33 G HA3 -0.308 3.651 3.960 -0.002 0.000 0.249 33 G C -0.019 174.589 174.900 -0.488 0.000 0.981 33 G CA 0.349 45.237 45.100 -0.354 0.000 0.665 33 G HN 0.579 nan 8.290 nan 0.000 0.528 34 E N 0.819 120.744 120.200 -0.458 0.000 2.338 34 E HA 0.627 4.976 4.350 -0.002 0.000 0.272 34 E C 1.307 177.841 176.600 -0.110 0.000 1.029 34 E CA 0.360 56.560 56.400 -0.332 0.000 0.872 34 E CB 0.871 30.311 29.700 -0.433 0.000 1.015 34 E HN 0.535 nan 8.360 nan 0.000 0.417 35 S N 2.029 117.720 115.700 -0.015 0.000 2.649 35 S HA 0.107 4.576 4.470 -0.002 0.000 0.246 35 S C 0.284 174.945 174.600 0.100 0.000 1.057 35 S CA -0.468 57.761 58.200 0.048 0.000 1.051 35 S CB 0.006 63.234 63.200 0.047 0.000 1.018 35 S HN 0.529 nan 8.310 nan 0.000 0.569 36 D N 2.268 122.756 120.400 0.146 0.000 2.493 36 D HA 0.064 4.703 4.640 -0.002 0.000 0.240 36 D C 1.237 177.643 176.300 0.177 0.000 1.142 36 D CA 0.098 54.202 54.000 0.173 0.000 0.872 36 D CB 0.650 41.601 40.800 0.252 0.000 1.173 36 D HN 0.254 nan 8.370 nan 0.000 0.467 37 L N 3.244 124.552 121.223 0.143 0.000 2.187 37 L HA -0.219 4.120 4.340 -0.002 0.000 0.213 37 L C 2.505 179.481 176.870 0.176 0.000 1.100 37 L CA 0.883 55.840 54.840 0.194 0.000 0.765 37 L CB -0.429 41.758 42.059 0.213 0.000 0.904 37 L HN 0.596 nan 8.230 nan 0.000 0.437 38 Q N 0.344 120.141 119.800 -0.005 0.000 2.197 38 Q HA -0.226 4.113 4.340 -0.002 0.000 0.207 38 Q C 1.578 177.314 176.000 -0.441 0.000 0.984 38 Q CA 2.002 57.630 55.803 -0.292 0.000 0.869 38 Q CB 0.047 28.428 28.738 -0.596 0.000 0.906 38 Q HN 0.501 nan 8.270 nan 0.000 0.426 39 F N -1.729 118.308 119.950 0.146 0.000 2.727 39 F HA 0.179 4.705 4.527 -0.002 0.000 0.302 39 F C 1.863 177.822 175.800 0.265 0.000 1.107 39 F CA 0.698 58.754 58.000 0.093 0.000 1.277 39 F CB 0.561 39.573 39.000 0.020 0.000 1.079 39 F HN 0.141 nan 8.300 nan 0.000 0.594 40 T N -3.712 111.081 114.554 0.400 0.000 3.010 40 T HA 0.152 4.502 4.350 -0.002 0.000 0.257 40 T C -0.428 174.447 174.700 0.293 0.000 1.020 40 T CA 0.123 62.401 62.100 0.297 0.000 0.938 40 T CB -0.245 68.732 68.868 0.183 0.000 1.049 40 T HN 0.033 nan 8.240 nan 0.000 0.522 41 Y N 3.160 123.534 120.300 0.123 0.000 2.327 41 Y HA 0.381 4.930 4.550 -0.001 0.000 0.325 41 Y C 0.996 176.673 175.900 -0.371 0.000 0.999 41 Y CA -2.526 55.539 58.100 -0.059 0.000 1.195 41 Y CB 1.660 40.136 38.460 0.026 0.000 1.132 41 Y HN 0.098 nan 8.280 nan 0.000 0.455 42 E N 3.605 123.262 120.200 -0.905 0.000 2.265 42 E HA -0.191 4.158 4.350 -0.002 0.000 0.196 42 E C 0.191 176.043 176.600 -1.247 0.000 0.996 42 E CA 1.425 56.846 56.400 -1.631 0.000 0.832 42 E CB -0.354 28.622 29.700 -1.206 0.000 0.756 42 E HN 0.574 nan 8.360 nan 0.000 0.491 43 F N 1.552 120.787 119.950 -1.192 0.000 2.693 43 F HA 0.226 4.752 4.527 -0.002 0.000 0.303 43 F C 0.559 175.985 175.800 -0.624 0.000 1.097 43 F CA -0.799 56.671 58.000 -0.884 0.000 1.330 43 F CB -0.028 38.471 39.000 -0.835 0.000 1.067 43 F HN -0.120 nan 8.300 nan 0.000 0.565 44 D N 0.521 120.697 120.400 -0.373 0.000 2.443 44 D HA -0.038 4.601 4.640 -0.002 0.000 0.239 44 D C 1.343 177.661 176.300 0.030 0.000 1.136 44 D CA 0.396 54.385 54.000 -0.019 0.000 0.879 44 D CB 0.769 41.636 40.800 0.112 0.000 1.195 44 D HN 0.226 nan 8.370 nan 0.000 0.443 45 E N 1.724 121.952 120.200 0.047 0.000 2.171 45 E HA -0.175 4.174 4.350 -0.002 0.000 0.197 45 E C 0.511 177.134 176.600 0.037 0.000 0.997 45 E CA 0.906 57.331 56.400 0.041 0.000 0.810 45 E CB 0.178 29.900 29.700 0.037 0.000 0.738 45 E HN 0.361 nan 8.360 nan 0.000 0.467 46 K N 0.475 120.893 120.400 0.029 0.000 2.726 46 K HA 0.111 4.430 4.320 -0.002 0.000 0.209 46 K C -0.308 176.263 176.600 -0.048 0.000 1.082 46 K CA -0.440 55.843 56.287 -0.007 0.000 1.081 46 K CB -0.258 32.227 32.500 -0.026 0.000 0.830 46 K HN -0.008 nan 8.250 nan 0.000 0.470 47 F N 2.359 122.231 119.950 -0.130 0.000 2.602 47 F HA -0.030 4.496 4.527 -0.002 0.000 0.385 47 F C -0.059 175.662 175.800 -0.131 0.000 1.063 47 F CA 0.650 58.555 58.000 -0.158 0.000 1.233 47 F CB 0.446 39.352 39.000 -0.156 0.000 1.067 47 F HN -0.053 nan 8.300 nan 0.000 0.564 48 S N 3.643 118.735 115.700 -1.014 0.000 2.588 48 S HA 0.786 5.255 4.470 -0.002 0.000 0.275 48 S C -0.725 173.474 174.600 -0.668 0.000 1.130 48 S CA -0.573 57.215 58.200 -0.687 0.000 0.855 48 S CB 1.533 64.528 63.200 -0.341 0.000 1.116 48 S HN 0.929 nan 8.310 nan 0.000 0.472 49 A N 1.117 123.708 122.820 -0.382 0.000 2.462 49 A HA 0.534 4.853 4.320 -0.002 0.000 0.243 49 A C -0.352 177.192 177.584 -0.066 0.000 1.076 49 A CA -0.138 51.761 52.037 -0.230 0.000 0.773 49 A CB -0.343 18.497 19.000 -0.267 0.000 1.010 49 A HN 0.683 nan 8.150 nan 0.000 0.493 50 F N 3.945 123.785 119.950 -0.184 0.000 2.538 50 F HA 0.308 4.834 4.527 -0.001 0.000 0.371 50 F C -1.466 174.112 175.800 -0.370 0.000 1.087 50 F CA -1.332 56.377 58.000 -0.485 0.000 1.250 50 F CB 0.903 39.565 39.000 -0.563 0.000 1.110 50 F HN 0.439 nan 8.300 nan 0.000 0.570 51 P HA -0.213 nan 4.420 nan 0.000 0.217 51 P C 1.603 178.579 177.300 -0.540 0.000 1.148 51 P CA 1.134 63.700 63.100 -0.890 0.000 0.828 51 P CB 0.108 30.867 31.700 -1.568 0.000 0.783 52 L N -2.350 118.663 121.223 -0.350 0.000 2.478 52 L HA -0.050 4.289 4.340 -0.002 0.000 0.223 52 L C 2.164 179.029 176.870 -0.008 0.000 1.140 52 L CA 0.922 55.780 54.840 0.030 0.000 0.842 52 L CB -1.196 41.057 42.059 0.324 0.000 0.953 52 L HN -0.109 nan 8.230 nan 0.000 0.452 53 Y N 1.754 121.872 120.300 -0.304 0.000 2.132 53 Y HA -0.253 4.297 4.550 -0.002 0.000 0.280 53 Y C -0.666 174.950 175.900 -0.473 0.000 1.193 53 Y CA 2.073 59.724 58.100 -0.748 0.000 1.157 53 Y CB -1.678 36.342 38.460 -0.734 0.000 0.966 53 Y HN 0.253 nan 8.280 nan 0.000 0.511 54 P HA -0.215 nan 4.420 nan 0.000 0.220 54 P C 1.884 179.040 177.300 -0.241 0.000 1.144 54 P CA 2.106 64.947 63.100 -0.431 0.000 0.800 54 P CB -0.512 31.090 31.700 -0.162 0.000 0.772 55 V N -3.509 116.343 119.914 -0.103 0.000 2.688 55 V HA -0.262 3.857 4.120 -0.002 0.000 0.256 55 V C 1.884 178.060 176.094 0.137 0.000 1.084 55 V CA 1.915 64.279 62.300 0.106 0.000 1.103 55 V CB -1.959 29.997 31.823 0.222 0.000 0.688 55 V HN 0.139 nan 8.190 nan 0.000 0.480 56 C N -0.100 119.097 119.300 -0.173 0.000 2.495 56 C HA 0.255 4.714 4.460 -0.002 0.000 0.275 56 C C 2.583 177.570 174.990 -0.006 0.000 1.392 56 C CA 0.408 59.363 59.018 -0.105 0.000 1.766 56 C CB -1.147 26.300 27.740 -0.488 0.000 1.933 56 C HN 0.609 nan 8.230 nan 0.000 0.519 57 L N 1.160 122.267 121.223 -0.193 0.000 2.131 57 L HA -0.087 4.252 4.340 -0.002 0.000 0.210 57 L C -0.486 176.525 176.870 0.236 0.000 1.092 57 L CA 1.567 56.349 54.840 -0.095 0.000 0.759 57 L CB -1.722 40.027 42.059 -0.517 0.000 0.903 57 L HN 0.205 nan 8.230 nan 0.000 0.435 58 P HA -0.129 nan 4.420 nan 0.000 0.222 58 P C 1.219 178.438 177.300 -0.135 0.000 1.147 58 P CA 1.348 64.518 63.100 0.115 0.000 0.790 58 P CB 0.059 31.730 31.700 -0.048 0.000 0.780 59 F N 0.008 120.006 119.950 0.080 0.000 2.147 59 F HA 0.045 4.572 4.527 -0.001 0.000 0.291 59 F C 2.462 178.318 175.800 0.092 0.000 1.093 59 F CA 1.158 59.212 58.000 0.089 0.000 1.263 59 F CB -0.733 38.341 39.000 0.123 0.000 1.036 59 F HN -0.248 nan 8.300 nan 0.000 0.481 60 K N 0.434 121.009 120.400 0.290 0.000 2.057 60 K HA 0.026 4.345 4.320 -0.002 0.000 0.206 60 K C 1.718 178.415 176.600 0.162 0.000 1.050 60 K CA 1.148 57.563 56.287 0.213 0.000 0.935 60 K CB -0.681 31.919 32.500 0.168 0.000 0.715 60 K HN 0.360 nan 8.250 nan 0.000 0.439 61 G N 0.952 109.853 108.800 0.167 0.000 2.665 61 G HA2 -0.434 3.525 3.960 -0.002 0.000 0.326 61 G HA3 -0.434 3.525 3.960 -0.002 0.000 0.326 61 G C 0.608 175.615 174.900 0.179 0.000 1.231 61 G CA 0.831 46.050 45.100 0.198 0.000 0.992 61 G HN 0.523 nan 8.290 nan 0.000 0.549 62 Q N 0.167 120.052 119.800 0.142 0.000 2.247 62 Q HA 0.457 4.796 4.340 -0.002 0.000 0.211 62 Q C 1.052 177.105 176.000 0.087 0.000 0.861 62 Q CA 0.569 56.441 55.803 0.115 0.000 0.949 62 Q CB 0.240 29.040 28.738 0.104 0.000 1.115 62 Q HN 0.514 nan 8.270 nan 0.000 0.507 63 S N -0.131 115.624 115.700 0.091 0.000 2.562 63 S HA 0.158 4.628 4.470 -0.002 0.000 0.275 63 S C 0.542 175.192 174.600 0.084 0.000 1.281 63 S CA -0.330 57.913 58.200 0.072 0.000 1.045 63 S CB 1.029 64.266 63.200 0.061 0.000 0.962 63 S HN 0.230 nan 8.310 nan 0.000 0.503 64 Q N 1.921 121.758 119.800 0.062 0.000 2.247 64 Q HA 0.268 4.607 4.340 -0.002 0.000 0.211 64 Q C -0.474 175.561 176.000 0.058 0.000 0.861 64 Q CA 0.078 55.921 55.803 0.066 0.000 0.949 64 Q CB 0.345 29.112 28.738 0.048 0.000 1.115 64 Q HN 0.662 nan 8.270 nan 0.000 0.507 65 D N -1.060 119.363 120.400 0.037 0.000 2.506 65 D HA 0.234 4.874 4.640 -0.002 0.000 0.254 65 D C -0.376 175.885 176.300 -0.065 0.000 1.089 65 D CA -0.955 53.044 54.000 -0.002 0.000 1.050 65 D CB 1.756 42.543 40.800 -0.022 0.000 1.221 65 D HN -0.290 nan 8.370 nan 0.000 0.589 66 V N 1.066 120.862 119.914 -0.197 0.000 2.644 66 V HA 0.062 4.181 4.120 -0.002 0.000 0.305 66 V C 0.109 175.912 176.094 -0.486 0.000 1.053 66 V CA 0.009 61.934 62.300 -0.624 0.000 1.186 66 V CB 0.802 32.316 31.823 -0.516 0.000 0.895 66 V HN 0.252 nan 8.190 nan 0.000 0.490 67 V N 8.178 127.723 119.914 -0.615 0.000 2.370 67 V HA 0.285 4.404 4.120 -0.002 0.000 0.279 67 V C -2.045 174.023 176.094 -0.043 0.000 1.029 67 V CA -1.796 60.428 62.300 -0.127 0.000 0.870 67 V CB 1.339 33.256 31.823 0.157 0.000 0.984 67 V HN 0.797 nan 8.190 nan 0.000 0.451 68 P HA 0.106 nan 4.420 nan 0.000 0.268 68 P C -0.830 176.574 177.300 0.174 0.000 1.204 68 P CA 0.049 63.191 63.100 0.070 0.000 0.768 68 P CB 0.237 31.952 31.700 0.025 0.000 0.842 69 F N 5.225 125.234 119.950 0.100 0.000 2.420 69 F HA 0.472 4.998 4.527 -0.001 0.000 0.342 69 F C -1.699 174.152 175.800 0.085 0.000 1.113 69 F CA -2.223 55.857 58.000 0.132 0.000 1.059 69 F CB 0.653 39.759 39.000 0.177 0.000 1.128 69 F HN 0.273 nan 8.300 nan 0.000 0.475 70 P HA 0.369 nan 4.420 nan 0.000 0.282 70 P C -2.739 174.322 177.300 -0.399 0.000 1.249 70 P CA -1.162 61.313 63.100 -1.042 0.000 0.806 70 P CB 0.382 31.585 31.700 -0.829 0.000 0.984 79 D N -0.174 120.160 120.400 -0.111 0.000 2.077 79 D HA -0.004 4.636 4.640 -0.002 0.000 0.197 79 D C 1.547 177.768 176.300 -0.131 0.000 0.983 79 D CA 2.065 56.002 54.000 -0.105 0.000 0.841 79 D CB -0.583 40.163 40.800 -0.091 0.000 0.992 79 D HN 0.506 nan 8.370 nan 0.000 0.450 80 G N -0.284 108.413 108.800 -0.171 0.000 3.234 80 G HA2 0.043 4.002 3.960 -0.002 0.000 0.221 80 G HA3 0.043 4.002 3.960 -0.002 0.000 0.221 80 G C 0.345 175.085 174.900 -0.267 0.000 1.229 80 G CA -0.274 44.704 45.100 -0.203 0.000 0.909 80 G HN 0.156 nan 8.290 nan 0.000 0.510 81 M N 2.007 121.466 119.600 -0.234 0.000 2.188 81 M HA 0.393 4.873 4.480 -0.002 0.000 0.354 81 M C -1.850 174.361 176.300 -0.148 0.000 1.342 81 M CA -2.197 52.963 55.300 -0.234 0.000 1.117 81 M CB 0.719 33.224 32.600 -0.159 0.000 1.670 81 M HN -0.090 nan 8.290 nan 0.000 0.466 86 P HA -0.044 nan 4.420 nan 0.000 0.220 86 P C 0.918 178.262 177.300 0.074 0.000 1.148 86 P CA 0.806 63.937 63.100 0.053 0.000 0.803 86 P CB 0.246 31.977 31.700 0.053 0.000 0.782 87 A N -0.606 122.254 122.820 0.067 0.000 2.172 87 A HA -0.020 4.299 4.320 -0.002 0.000 0.216 87 A C 1.966 179.595 177.584 0.075 0.000 1.154 87 A CA 1.003 53.084 52.037 0.073 0.000 0.701 87 A CB -0.885 18.151 19.000 0.059 0.000 0.789 87 A HN 0.055 nan 8.150 nan 0.000 0.465 88 M N -0.382 119.256 119.600 0.064 0.000 2.495 88 M HA 0.322 4.801 4.480 -0.002 0.000 0.237 88 M C -0.085 176.259 176.300 0.074 0.000 1.131 88 M CA 0.330 55.667 55.300 0.061 0.000 1.032 88 M CB -0.583 32.034 32.600 0.030 0.000 1.513 88 M HN 0.238 nan 8.290 nan 0.000 0.488 89 I N 1.510 122.134 120.570 0.091 0.000 2.331 89 I HA 0.285 4.454 4.170 -0.002 0.000 0.292 89 I C -0.487 175.730 176.117 0.167 0.000 0.998 89 I CA -0.328 61.039 61.300 0.112 0.000 1.267 89 I CB 0.941 38.999 38.000 0.097 0.000 1.386 89 I HN -0.029 nan 8.210 nan 0.000 0.476 90 L N 5.685 127.040 121.223 0.220 0.000 2.346 90 L HA 0.404 4.743 4.340 -0.002 0.000 0.274 90 L C 0.105 177.156 176.870 0.302 0.000 1.007 90 L CA -0.739 54.250 54.840 0.248 0.000 0.818 90 L CB 1.658 43.876 42.059 0.264 0.000 1.284 90 L HN 0.585 nan 8.230 nan 0.000 0.424 91 H N 1.875 121.031 119.070 0.143 0.000 3.004 91 H HA 0.118 4.673 4.556 -0.002 0.000 0.267 91 H C 0.664 176.138 175.328 0.243 0.000 1.165 91 H CA -0.133 56.004 56.048 0.148 0.000 1.450 91 H CB 1.139 30.915 29.762 0.023 0.000 1.488 91 H HN 0.853 nan 8.280 nan 0.000 0.478 92 G N 3.873 112.890 108.800 0.362 0.000 2.608 92 G HA2 0.015 3.974 3.960 -0.002 0.000 0.210 92 G HA3 0.015 3.974 3.960 -0.002 0.000 0.210 92 G C -0.054 174.988 174.900 0.237 0.000 1.139 92 G CA -0.020 45.241 45.100 0.268 0.000 0.812 92 G HN 0.593 nan 8.290 nan 0.000 0.529 93 E N -1.021 119.325 120.200 0.243 0.000 2.356 93 E HA 0.519 4.868 4.350 -0.002 0.000 0.275 93 E C -1.713 175.019 176.600 0.221 0.000 0.904 93 E CA -0.697 55.757 56.400 0.090 0.000 0.757 93 E CB 2.318 32.068 29.700 0.084 0.000 1.232 93 E HN 0.026 nan 8.360 nan 0.000 0.442 94 Q N 1.146 121.008 119.800 0.102 0.000 2.315 94 Q HA 0.465 4.804 4.340 -0.002 0.000 0.273 94 Q C -1.804 174.296 176.000 0.167 0.000 1.053 94 Q CA -0.459 55.510 55.803 0.277 0.000 0.817 94 Q CB 2.374 31.393 28.738 0.468 0.000 1.326 94 Q HN 0.398 nan 8.270 nan 0.000 0.423 95 S N 2.518 118.336 115.700 0.197 0.000 2.500 95 S HA 0.881 5.350 4.470 -0.002 0.000 0.301 95 S C -1.510 173.208 174.600 0.198 0.000 1.092 95 S CA -0.456 57.845 58.200 0.168 0.000 1.030 95 S CB 1.167 64.444 63.200 0.128 0.000 1.031 95 S HN 0.446 nan 8.310 nan 0.000 0.483 96 V N 4.472 124.513 119.914 0.213 0.000 2.524 96 V HA 0.502 4.621 4.120 -0.002 0.000 0.297 96 V C -0.489 175.733 176.094 0.213 0.000 1.035 96 V CA -0.660 61.774 62.300 0.224 0.000 0.867 96 V CB 1.533 33.518 31.823 0.271 0.000 1.004 96 V HN 0.928 nan 8.190 nan 0.000 0.426 97 E N 5.015 125.315 120.200 0.168 0.000 2.165 97 E HA 0.518 4.867 4.350 -0.002 0.000 0.266 97 E C -1.347 175.337 176.600 0.139 0.000 0.889 97 E CA -0.747 55.737 56.400 0.141 0.000 0.756 97 E CB 1.364 31.121 29.700 0.095 0.000 1.131 97 E HN 0.496 nan 8.360 nan 0.000 0.411 98 I N 6.613 127.275 120.570 0.154 0.000 2.307 98 I HA 0.059 4.229 4.170 -0.002 0.000 0.289 98 I C 0.833 177.008 176.117 0.097 0.000 1.021 98 I CA -0.425 60.953 61.300 0.130 0.000 1.224 98 I CB 1.052 39.148 38.000 0.160 0.000 1.376 98 I HN 0.729 nan 8.210 nan 0.000 0.470 99 L N 5.243 126.513 121.223 0.077 0.000 2.162 99 L HA 0.160 4.499 4.340 -0.002 0.000 0.205 99 L C 0.985 177.887 176.870 0.054 0.000 1.086 99 L CA 1.062 55.938 54.840 0.059 0.000 0.778 99 L CB -0.591 41.500 42.059 0.053 0.000 0.928 99 L HN 0.631 nan 8.230 nan 0.000 0.446 100 R N -0.289 120.244 120.500 0.055 0.000 2.566 100 R HA 0.398 4.737 4.340 -0.002 0.000 0.271 100 R C -2.752 173.570 176.300 0.037 0.000 1.071 100 R CA -1.353 54.775 56.100 0.046 0.000 0.915 100 R CB 2.162 32.488 30.300 0.043 0.000 1.228 100 R HN -0.204 nan 8.270 nan 0.000 0.449 101 P HA 0.042 nan 4.420 nan 0.000 0.267 101 P C -0.525 176.775 177.300 -0.001 0.000 1.200 101 P CA -0.077 63.023 63.100 0.000 0.000 0.772 101 P CB 0.488 32.189 31.700 0.002 0.000 0.855 102 L N 1.999 123.201 121.223 -0.035 0.000 2.461 102 L HA 0.097 4.436 4.340 -0.002 0.000 0.272 102 L C 1.079 177.984 176.870 0.058 0.000 1.197 102 L CA -0.256 54.585 54.840 0.002 0.000 0.836 102 L CB 0.007 41.975 42.059 -0.152 0.000 1.105 102 L HN 0.382 nan 8.230 nan 0.000 0.477 103 D N 4.715 125.209 120.400 0.156 0.000 2.389 103 D HA 0.008 4.647 4.640 -0.002 0.000 0.263 103 D C -1.513 174.891 176.300 0.173 0.000 1.255 103 D CA -1.486 52.592 54.000 0.131 0.000 0.914 103 D CB 1.136 42.000 40.800 0.107 0.000 1.116 103 D HN 0.240 nan 8.370 nan 0.000 0.502 104 P HA -0.070 nan 4.420 nan 0.000 0.242 104 P C 0.806 178.238 177.300 0.220 0.000 1.197 104 P CA 0.419 63.571 63.100 0.088 0.000 0.765 104 P CB 0.076 31.738 31.700 -0.064 0.000 0.936 105 S N -1.572 114.204 115.700 0.126 0.000 2.593 105 S HA 0.420 4.889 4.470 -0.002 0.000 0.217 105 S C 0.980 175.572 174.600 -0.013 0.000 0.966 105 S CA 0.279 58.513 58.200 0.056 0.000 0.914 105 S CB -0.716 62.490 63.200 0.011 0.000 0.776 105 S HN 0.374 nan 8.310 nan 0.000 0.523 106 G N -1.267 107.510 108.800 -0.038 0.000 2.515 106 G HA2 0.453 4.412 3.960 -0.002 0.000 0.686 106 G HA3 0.453 4.412 3.960 -0.002 0.000 0.686 106 G C -0.354 174.180 174.900 -0.611 0.000 1.274 106 G CA -0.483 44.379 45.100 -0.395 0.000 0.874 106 G HN 1.396 nan 8.290 nan 0.000 0.631 107 G N -1.378 106.734 108.800 -1.148 0.000 2.523 107 G HA2 0.846 4.805 3.960 -0.002 0.000 0.291 107 G HA3 0.846 4.805 3.960 -0.002 0.000 0.291 107 G C -1.021 173.631 174.900 -0.414 0.000 1.450 107 G CA 0.568 45.300 45.100 -0.612 0.000 0.790 107 G HN 1.298 nan 8.290 nan 0.000 0.496 108 T N 0.736 115.214 114.554 -0.128 0.000 2.848 108 T HA 0.686 5.035 4.350 -0.002 0.000 0.285 108 T C -0.365 174.358 174.700 0.039 0.000 0.995 108 T CA -0.285 61.797 62.100 -0.029 0.000 0.970 108 T CB 1.182 70.033 68.868 -0.027 0.000 0.976 108 T HN 0.460 nan 8.240 nan 0.000 0.441 109 L N 1.772 123.038 121.223 0.071 0.000 2.354 109 L HA 0.623 4.962 4.340 -0.002 0.000 0.264 109 L C 0.051 176.983 176.870 0.104 0.000 1.008 109 L CA -1.061 53.837 54.840 0.096 0.000 0.819 109 L CB 2.324 44.435 42.059 0.086 0.000 1.339 109 L HN 0.505 nan 8.230 nan 0.000 0.420 110 T N 0.865 115.474 114.554 0.091 0.000 2.744 110 T HA 0.479 4.828 4.350 -0.002 0.000 0.291 110 T C 0.210 174.875 174.700 -0.059 0.000 0.957 110 T CA -0.475 61.625 62.100 -0.001 0.000 1.002 110 T CB 1.300 70.155 68.868 -0.022 0.000 0.919 110 T HN 0.725 nan 8.240 nan 0.000 0.468 111 G N 2.621 111.184 108.800 -0.395 0.000 2.343 111 G HA2 0.589 4.548 3.960 -0.002 0.000 0.319 111 G HA3 0.589 4.548 3.960 -0.002 0.000 0.319 111 G C -0.783 173.701 174.900 -0.694 0.000 1.126 111 G CA -0.717 43.840 45.100 -0.905 0.000 0.889 111 G HN 0.561 nan 8.290 nan 0.000 0.457 112 K N 1.297 121.410 120.400 -0.478 0.000 2.413 112 K HA 0.525 4.844 4.320 -0.002 0.000 0.257 112 K C -0.850 175.640 176.600 -0.184 0.000 0.946 112 K CA -0.550 55.595 56.287 -0.237 0.000 0.823 112 K CB 2.245 34.652 32.500 -0.155 0.000 1.109 112 K HN 0.464 nan 8.250 nan 0.000 0.427 113 T N 2.256 116.772 114.554 -0.063 0.000 2.876 113 T HA 0.489 4.838 4.350 -0.002 0.000 0.289 113 T C -1.649 173.040 174.700 -0.019 0.000 1.014 113 T CA -0.649 61.432 62.100 -0.032 0.000 0.986 113 T CB 0.972 69.865 68.868 0.041 0.000 1.021 113 T HN 0.579 nan 8.240 nan 0.000 0.458 114 K N 3.259 123.645 120.400 -0.022 0.000 2.557 114 K HA 0.494 4.814 4.320 -0.002 0.000 0.261 114 K C -1.503 175.094 176.600 -0.005 0.000 0.932 114 K CA -0.730 55.547 56.287 -0.017 0.000 0.829 114 K CB 1.983 34.470 32.500 -0.022 0.000 1.358 114 K HN 0.469 nan 8.250 nan 0.000 0.430 115 V N 6.061 125.974 119.914 -0.002 0.000 2.479 115 V HA 0.073 4.192 4.120 -0.002 0.000 0.281 115 V C 1.232 177.335 176.094 0.015 0.000 1.031 115 V CA 0.253 62.567 62.300 0.024 0.000 1.038 115 V CB 0.410 32.254 31.823 0.034 0.000 0.981 115 V HN 0.726 nan 8.190 nan 0.000 0.478 116 I N 1.295 121.882 120.570 0.029 0.000 4.035 116 I HA 0.400 4.569 4.170 -0.002 0.000 0.321 116 I C 0.598 176.714 176.117 -0.000 0.000 1.289 116 I CA 0.258 61.569 61.300 0.017 0.000 1.236 116 I CB 0.647 38.664 38.000 0.029 0.000 1.076 116 I HN 0.467 nan 8.210 nan 0.000 0.418 117 S N 0.430 116.133 115.700 0.005 0.000 2.536 117 S HA 0.569 5.038 4.470 -0.002 0.000 0.271 117 S C -1.352 173.236 174.600 -0.020 0.000 1.134 117 S CA -0.295 57.835 58.200 -0.116 0.000 0.897 117 S CB 2.243 65.424 63.200 -0.033 0.000 1.094 117 S HN 0.248 nan 8.310 nan 0.000 0.473 118 F N 3.215 122.954 119.950 -0.351 0.000 2.959 118 F HA 0.474 5.001 4.527 -0.001 0.000 0.379 118 F C -1.820 173.947 175.800 -0.054 0.000 1.215 118 F CA -0.350 57.569 58.000 -0.135 0.000 1.190 118 F CB 0.493 39.423 39.000 -0.117 0.000 1.574 118 F HN 0.530 nan 8.300 nan 0.000 0.575 119 Y N 1.928 122.281 120.300 0.088 0.000 2.360 119 Y HA 0.288 4.837 4.550 -0.002 0.000 0.337 119 Y C 0.175 176.074 175.900 -0.002 0.000 1.039 119 Y CA -1.181 56.976 58.100 0.095 0.000 1.109 119 Y CB 0.987 39.479 38.460 0.054 0.000 1.201 119 Y HN 0.299 nan 8.280 nan 0.000 0.458 120 D N 3.111 123.525 120.400 0.022 0.000 2.374 120 D HA 0.086 4.725 4.640 -0.002 0.000 0.240 120 D C 0.246 176.498 176.300 -0.080 0.000 1.229 120 D CA 0.022 53.853 54.000 -0.282 0.000 0.895 120 D CB 0.711 41.033 40.800 -0.797 0.000 1.046 120 D HN 0.372 nan 8.370 nan 0.000 0.498 121 K N 2.118 122.526 120.400 0.013 0.000 2.404 121 K HA 0.183 4.502 4.320 -0.002 0.000 0.194 121 K C 1.358 178.004 176.600 0.076 0.000 1.023 121 K CA 0.432 56.772 56.287 0.089 0.000 1.094 121 K CB 0.631 33.285 32.500 0.258 0.000 0.841 121 K HN 0.700 nan 8.250 nan 0.000 0.523 122 G N 1.708 110.518 108.800 0.016 0.000 3.206 122 G HA2 -0.327 3.632 3.960 -0.002 0.000 0.217 122 G HA3 -0.327 3.632 3.960 -0.002 0.000 0.217 122 G C 1.110 176.045 174.900 0.058 0.000 1.350 122 G CA 0.188 45.299 45.100 0.017 0.000 0.836 122 G HN 0.194 nan 8.290 nan 0.000 0.548 123 K N 2.370 122.854 120.400 0.140 0.000 2.366 123 K HA 0.355 4.674 4.320 -0.002 0.000 0.198 123 K C 1.304 178.010 176.600 0.177 0.000 1.044 123 K CA 1.385 57.791 56.287 0.198 0.000 0.973 123 K CB 0.199 32.859 32.500 0.267 0.000 0.767 123 K HN 1.234 nan 8.250 nan 0.000 0.475 124 G N -0.877 107.951 108.800 0.047 0.000 2.341 124 G HA2 0.106 4.065 3.960 -0.002 0.000 0.299 124 G HA3 0.106 4.065 3.960 -0.002 0.000 0.299 124 G C -1.455 173.186 174.900 -0.431 0.000 1.274 124 G CA -0.710 44.130 45.100 -0.433 0.000 0.853 124 G HN -0.122 nan 8.290 nan 0.000 0.493 125 T N 0.700 114.889 114.554 -0.608 0.000 2.794 125 T HA 0.510 4.859 4.350 -0.002 0.000 0.280 125 T C -0.530 173.969 174.700 -0.335 0.000 0.987 125 T CA -0.211 61.662 62.100 -0.378 0.000 0.993 125 T CB 1.409 69.998 68.868 -0.465 0.000 0.939 125 T HN 0.644 nan 8.240 nan 0.000 0.449 126 L N 5.021 126.214 121.223 -0.050 0.000 2.261 126 L HA 0.575 4.914 4.340 -0.002 0.000 0.289 126 L C -0.309 176.519 176.870 -0.071 0.000 1.059 126 L CA -0.086 54.807 54.840 0.088 0.000 0.816 126 L CB 0.375 42.580 42.059 0.243 0.000 1.191 126 L HN 0.680 nan 8.230 nan 0.000 0.431 127 M N 5.025 124.577 119.600 -0.081 0.000 2.114 127 M HA 0.427 4.906 4.480 -0.002 0.000 0.332 127 M C -1.013 175.337 176.300 0.082 0.000 1.014 127 M CA -0.266 55.005 55.300 -0.049 0.000 0.956 127 M CB 0.816 33.386 32.600 -0.049 0.000 1.551 127 M HN 0.616 nan 8.290 nan 0.000 0.427 128 E N 3.367 123.628 120.200 0.102 0.000 2.134 128 E HA 0.319 4.669 4.350 -0.002 0.000 0.278 128 E C -0.987 175.669 176.600 0.092 0.000 0.959 128 E CA -0.434 56.035 56.400 0.114 0.000 0.783 128 E CB 1.741 31.515 29.700 0.123 0.000 1.095 128 E HN 0.543 nan 8.360 nan 0.000 0.399 129 T N 3.164 117.769 114.554 0.085 0.000 2.772 129 T HA 0.170 4.520 4.350 -0.002 0.000 0.288 129 T C -0.374 174.352 174.700 0.044 0.000 0.994 129 T CA -0.542 61.589 62.100 0.051 0.000 0.951 129 T CB 1.173 70.058 68.868 0.029 0.000 0.933 129 T HN 0.364 nan 8.240 nan 0.000 0.447 130 Q N 2.226 122.040 119.800 0.023 0.000 2.235 130 Q HA 0.520 4.859 4.340 -0.002 0.000 0.250 130 Q C -1.003 174.973 176.000 -0.039 0.000 0.909 130 Q CA -0.404 55.404 55.803 0.008 0.000 0.910 130 Q CB 0.839 29.580 28.738 0.006 0.000 1.223 130 Q HN 0.556 nan 8.270 nan 0.000 0.432 131 T N 4.121 118.633 114.554 -0.071 0.000 2.879 131 T HA 0.324 4.673 4.350 -0.002 0.000 0.290 131 T C -1.182 173.358 174.700 -0.267 0.000 0.993 131 T CA -0.637 61.335 62.100 -0.212 0.000 0.975 131 T CB 1.361 70.078 68.868 -0.251 0.000 0.981 131 T HN 0.552 nan 8.240 nan 0.000 0.439 132 Q N 2.254 121.851 119.800 -0.338 0.000 2.322 132 Q HA 0.517 4.856 4.340 -0.002 0.000 0.265 132 Q C -1.255 174.508 176.000 -0.395 0.000 0.985 132 Q CA -0.636 55.018 55.803 -0.247 0.000 0.849 132 Q CB 1.748 30.410 28.738 -0.127 0.000 1.274 132 Q HN 0.508 nan 8.270 nan 0.000 0.449 133 F N 1.436 121.358 119.950 -0.046 0.000 2.436 133 F HA 0.351 4.878 4.527 -0.001 0.000 0.340 133 F C 0.451 176.230 175.800 -0.035 0.000 1.113 133 F CA -0.521 57.442 58.000 -0.063 0.000 1.022 133 F CB 1.504 40.476 39.000 -0.046 0.000 1.128 133 F HN 0.343 nan 8.300 nan 0.000 0.466 134 E N 2.054 122.353 120.200 0.164 0.000 2.266 134 E HA 0.260 4.609 4.350 -0.002 0.000 0.268 134 E C -1.043 175.612 176.600 0.093 0.000 0.879 134 E CA -0.932 55.524 56.400 0.094 0.000 0.762 134 E CB 2.138 31.861 29.700 0.040 0.000 1.199 134 E HN 0.574 nan 8.360 nan 0.000 0.422 135 D N 0.941 121.386 120.400 0.075 0.000 2.496 135 D HA 0.112 4.751 4.640 -0.002 0.000 0.283 135 D C 1.286 177.609 176.300 0.039 0.000 1.214 135 D CA -0.375 53.661 54.000 0.060 0.000 1.089 135 D CB -0.317 40.520 40.800 0.062 0.000 1.141 135 D HN 0.473 nan 8.370 nan 0.000 0.580 136 G N -1.039 107.778 108.800 0.030 0.000 2.432 136 G HA2 -0.259 3.700 3.960 -0.002 0.000 0.219 136 G HA3 -0.259 3.700 3.960 -0.002 0.000 0.219 136 G C 1.336 176.248 174.900 0.019 0.000 1.135 136 G CA 0.427 45.539 45.100 0.020 0.000 0.767 136 G HN 0.390 nan 8.290 nan 0.000 0.550 137 N N 0.656 119.370 118.700 0.024 0.000 2.207 137 N HA 0.176 4.915 4.740 -0.002 0.000 0.182 137 N C 1.243 176.766 175.510 0.022 0.000 1.020 137 N CA 1.291 54.354 53.050 0.022 0.000 0.858 137 N CB 0.344 38.845 38.487 0.024 0.000 0.991 137 N HN 0.475 nan 8.380 nan 0.000 0.427 138 G N -0.644 108.173 108.800 0.028 0.000 2.368 138 G HA2 0.097 4.056 3.960 -0.002 0.000 0.269 138 G HA3 0.097 4.056 3.960 -0.002 0.000 0.269 138 G C -3.083 171.840 174.900 0.038 0.000 1.291 138 G CA -0.872 44.245 45.100 0.027 0.000 0.903 138 G HN -0.139 nan 8.290 nan 0.000 0.483 139 P HA 0.289 nan 4.420 nan 0.000 0.267 139 P C 0.984 178.321 177.300 0.061 0.000 1.205 139 P CA 0.545 63.673 63.100 0.047 0.000 0.765 139 P CB 1.267 32.987 31.700 0.035 0.000 0.828 140 V N 0.934 120.900 119.914 0.087 0.000 3.359 140 V HA 0.678 4.797 4.120 -0.002 0.000 0.245 140 V C 0.406 176.557 176.094 0.095 0.000 1.247 140 V CA 0.693 63.043 62.300 0.083 0.000 1.145 140 V CB -0.334 31.536 31.823 0.078 0.000 0.906 140 V HN 0.513 nan 8.190 nan 0.000 0.464 141 A N 0.279 123.181 122.820 0.137 0.000 2.547 141 A HA 0.761 5.080 4.320 -0.002 0.000 0.297 141 A C -0.987 176.685 177.584 0.148 0.000 1.056 141 A CA -0.629 51.500 52.037 0.153 0.000 0.688 141 A CB 1.898 21.009 19.000 0.184 0.000 1.282 141 A HN 0.335 nan 8.150 nan 0.000 0.400 142 K N 2.333 122.803 120.400 0.117 0.000 2.376 142 K HA 0.738 5.057 4.320 -0.002 0.000 0.257 142 K C -1.705 174.959 176.600 0.106 0.000 0.939 142 K CA -0.475 55.860 56.287 0.080 0.000 0.809 142 K CB 0.993 33.526 32.500 0.055 0.000 1.121 142 K HN 0.676 nan 8.250 nan 0.000 0.425 143 L N 5.642 126.919 121.223 0.090 0.000 2.346 143 L HA 0.593 4.932 4.340 -0.002 0.000 0.276 143 L C -0.551 176.379 176.870 0.100 0.000 1.006 143 L CA -1.065 53.849 54.840 0.124 0.000 0.817 143 L CB 1.791 43.944 42.059 0.156 0.000 1.272 143 L HN 0.551 nan 8.230 nan 0.000 0.421 144 I N 1.705 122.354 120.570 0.132 0.000 2.439 144 I HA 0.247 4.416 4.170 -0.002 0.000 0.285 144 I C -0.235 175.994 176.117 0.187 0.000 1.021 144 I CA -0.174 61.203 61.300 0.129 0.000 1.091 144 I CB 2.085 40.153 38.000 0.112 0.000 1.242 144 I HN 0.514 nan 8.210 nan 0.000 0.439 145 S N 4.373 120.185 115.700 0.186 0.000 2.429 145 S HA 0.677 5.146 4.470 -0.002 0.000 0.302 145 S C -0.010 174.739 174.600 0.249 0.000 1.115 145 S CA -0.510 57.852 58.200 0.271 0.000 1.095 145 S CB 0.954 64.253 63.200 0.166 0.000 0.987 145 S HN 0.765 nan 8.310 nan 0.000 0.474 146 G N 3.371 112.368 108.800 0.328 0.000 2.377 146 G HA2 0.497 4.456 3.960 -0.002 0.000 0.316 146 G HA3 0.497 4.456 3.960 -0.002 0.000 0.316 146 G C -0.612 174.495 174.900 0.344 0.000 1.115 146 G CA -0.369 44.895 45.100 0.274 0.000 0.952 146 G HN 0.647 nan 8.290 nan 0.000 0.441 147 S N 1.105 116.958 115.700 0.256 0.000 2.489 147 S HA 0.522 4.991 4.470 -0.002 0.000 0.291 147 S C -1.107 173.637 174.600 0.239 0.000 1.151 147 S CA -0.424 57.926 58.200 0.250 0.000 1.082 147 S CB 1.229 64.521 63.200 0.153 0.000 1.019 147 S HN 0.486 nan 8.310 nan 0.000 0.492 148 F N 3.815 123.826 119.950 0.102 0.000 2.388 148 F HA 0.545 5.071 4.527 -0.002 0.000 0.358 148 F C -0.702 175.128 175.800 0.050 0.000 1.122 148 F CA -0.968 57.067 58.000 0.060 0.000 1.056 148 F CB 0.323 39.365 39.000 0.070 0.000 1.155 148 F HN 0.421 nan 8.300 nan 0.000 0.461 149 I N 7.131 127.435 120.570 -0.442 0.000 2.287 149 I HA 0.300 4.470 4.170 -0.002 0.000 0.290 149 I C 0.137 175.959 176.117 -0.492 0.000 1.069 149 I CA -0.477 60.633 61.300 -0.317 0.000 1.237 149 I CB 0.394 38.275 38.000 -0.199 0.000 1.418 149 I HN 0.434 nan 8.210 nan 0.000 0.481 150 R N 4.532 124.870 120.500 -0.271 0.000 2.522 150 R HA 0.248 4.587 4.340 -0.002 0.000 0.284 150 R C 1.271 177.515 176.300 -0.094 0.000 1.032 150 R CA 0.873 56.884 56.100 -0.147 0.000 1.049 150 R CB 0.297 30.648 30.300 0.085 0.000 0.956 150 R HN 0.989 nan 8.270 nan 0.000 0.422 151 G N 2.177 110.933 108.800 -0.073 0.000 2.241 151 G HA2 -0.278 3.681 3.960 -0.002 0.000 0.244 151 G HA3 -0.278 3.681 3.960 -0.002 0.000 0.244 151 G C -0.171 174.721 174.900 -0.013 0.000 0.998 151 G CA -0.145 44.945 45.100 -0.017 0.000 0.621 151 G HN 0.468 nan 8.290 nan 0.000 0.519 152 L N 3.208 124.403 121.223 -0.047 0.000 2.363 152 L HA 0.674 5.013 4.340 -0.002 0.000 0.286 152 L C 0.735 177.676 176.870 0.118 0.000 1.106 152 L CA 0.997 55.859 54.840 0.036 0.000 0.859 152 L CB 0.306 42.379 42.059 0.022 0.000 1.223 152 L HN 0.642 nan 8.230 nan 0.000 0.446 153 T N 0.327 114.977 114.554 0.160 0.000 2.754 153 T HA 0.745 5.094 4.350 -0.002 0.000 0.296 153 T C 0.257 175.062 174.700 0.174 0.000 1.205 153 T CA -0.403 61.767 62.100 0.116 0.000 1.009 153 T CB 1.356 70.226 68.868 0.004 0.000 1.368 153 T HN 1.197 nan 8.240 nan 0.000 0.509 154 G N 0.840 109.657 108.800 0.027 0.000 2.270 154 G HA2 0.151 4.111 3.960 -0.002 0.000 0.224 154 G HA3 0.151 4.111 3.960 -0.002 0.000 0.224 154 G C -0.441 174.564 174.900 0.175 0.000 1.079 154 G CA 0.296 45.440 45.100 0.073 0.000 0.807 154 G HN 1.848 nan 8.290 nan 0.000 0.492 155 Y N -2.965 117.371 120.300 0.059 0.000 2.689 155 Y HA 0.777 5.326 4.550 -0.002 0.000 0.333 155 Y C -0.392 175.554 175.900 0.077 0.000 1.208 155 Y CA -1.548 56.592 58.100 0.066 0.000 1.055 155 Y CB 0.891 39.402 38.460 0.085 0.000 1.304 155 Y HN 0.180 nan 8.280 nan 0.000 0.455 156 E N 1.460 121.810 120.200 0.250 0.000 2.105 156 E HA 0.435 4.785 4.350 -0.002 0.000 0.285 156 E C -0.041 176.756 176.600 0.328 0.000 1.055 156 E CA -0.404 56.101 56.400 0.176 0.000 0.843 156 E CB 0.489 30.270 29.700 0.135 0.000 1.067 156 E HN 0.973 nan 8.360 nan 0.000 0.398 157 G N 4.253 113.200 108.800 0.245 0.000 2.467 157 G HA2 0.282 4.241 3.960 -0.002 0.000 0.257 157 G HA3 0.282 4.241 3.960 -0.002 0.000 0.257 157 G C -0.657 174.402 174.900 0.266 0.000 1.227 157 G CA -0.362 44.967 45.100 0.381 0.000 0.835 157 G HN 0.510 nan 8.290 nan 0.000 0.556 158 K N -0.029 120.389 120.400 0.029 0.000 2.512 158 K HA 0.773 5.092 4.320 -0.002 0.000 0.263 158 K C -0.133 176.168 176.600 -0.498 0.000 0.966 158 K CA -0.539 55.700 56.287 -0.080 0.000 0.851 158 K CB 2.663 35.172 32.500 0.016 0.000 1.395 158 K HN 0.948 nan 8.250 nan 0.000 0.440 159 G N 0.505 109.144 108.800 -0.268 0.000 2.336 159 G HA2 0.150 4.109 3.960 -0.002 0.000 0.286 159 G HA3 0.150 4.109 3.960 -0.002 0.000 0.286 159 G C -1.670 173.283 174.900 0.088 0.000 1.269 159 G CA -1.032 43.942 45.100 -0.210 0.000 0.873 159 G HN 0.645 nan 8.290 nan 0.000 0.494 160 R N -0.240 120.336 120.500 0.126 0.000 2.707 160 R HA 0.659 4.998 4.340 -0.002 0.000 0.270 160 R C -0.035 176.390 176.300 0.208 0.000 1.083 160 R CA -0.410 55.776 56.100 0.144 0.000 1.182 160 R CB 0.479 30.842 30.300 0.106 0.000 1.084 160 R HN 0.328 nan 8.270 nan 0.000 0.528 161 K N 1.966 122.442 120.400 0.127 0.000 2.402 161 K HA 0.090 4.409 4.320 -0.002 0.000 0.285 161 K C -0.672 175.976 176.600 0.080 0.000 1.054 161 K CA 0.176 56.518 56.287 0.091 0.000 1.001 161 K CB 0.049 32.580 32.500 0.052 0.000 0.946 161 K HN 0.525 nan 8.250 nan 0.000 0.473 162 L N 7.601 128.859 121.223 0.058 0.000 2.367 162 L HA 0.262 4.601 4.340 -0.002 0.000 0.275 162 L C -1.385 175.492 176.870 0.011 0.000 1.129 162 L CA -1.888 52.977 54.840 0.041 0.000 0.839 162 L CB 0.334 42.389 42.059 -0.007 0.000 1.133 162 L HN 0.670 nan 8.230 nan 0.000 0.453 163 P HA 0.095 nan 4.420 nan 0.000 0.269 163 P C -0.515 176.773 177.300 -0.020 0.000 1.215 163 P CA -0.521 62.578 63.100 -0.001 0.000 0.780 163 P CB 0.632 32.335 31.700 0.005 0.000 0.898 164 A N 2.721 125.524 122.820 -0.029 0.000 2.540 164 A HA 0.009 4.329 4.320 -0.002 0.000 0.239 164 A C 0.793 178.346 177.584 -0.053 0.000 1.061 164 A CA -0.132 51.879 52.037 -0.043 0.000 0.758 164 A CB -0.303 18.671 19.000 -0.044 0.000 0.991 164 A HN 0.625 nan 8.150 nan 0.000 0.502 165 R N 2.545 123.007 120.500 -0.062 0.000 2.484 165 R HA 0.239 4.578 4.340 -0.002 0.000 0.293 165 R C -0.614 175.632 176.300 -0.090 0.000 1.023 165 R CA -0.223 55.831 56.100 -0.076 0.000 1.037 165 R CB 0.088 30.341 30.300 -0.079 0.000 0.951 165 R HN 0.499 nan 8.270 nan 0.000 0.418 166 V N 5.588 125.437 119.914 -0.109 0.000 2.572 166 V HA -0.004 4.115 4.120 -0.002 0.000 0.291 166 V C 0.329 176.333 176.094 -0.149 0.000 1.039 166 V CA 0.394 62.616 62.300 -0.130 0.000 1.055 166 V CB 1.153 32.881 31.823 -0.159 0.000 0.969 166 V HN 0.771 nan 8.190 nan 0.000 0.482 167 Q N 4.273 123.980 119.800 -0.154 0.000 2.333 167 Q HA 0.467 4.806 4.340 -0.002 0.000 0.265 167 Q C -0.803 175.048 176.000 -0.250 0.000 0.989 167 Q CA -0.763 54.934 55.803 -0.176 0.000 0.842 167 Q CB 2.031 30.685 28.738 -0.140 0.000 1.262 167 Q HN 0.529 nan 8.270 nan 0.000 0.451 168 I N 4.347 124.725 120.570 -0.321 0.000 2.533 168 I HA 0.132 4.301 4.170 -0.002 0.000 0.284 168 I C -1.902 173.868 176.117 -0.577 0.000 1.109 168 I CA -2.173 58.798 61.300 -0.548 0.000 1.412 168 I CB -0.169 37.478 38.000 -0.589 0.000 1.396 168 I HN 0.322 nan 8.210 nan 0.000 0.543 169 P HA 0.046 nan 4.420 nan 0.000 0.266 169 P C -0.454 176.629 177.300 -0.362 0.000 1.195 169 P CA -0.067 62.732 63.100 -0.501 0.000 0.768 169 P CB 0.307 31.704 31.700 -0.505 0.000 0.838 170 K N 4.332 124.642 120.400 -0.151 0.000 2.307 170 K HA 0.184 4.503 4.320 -0.002 0.000 0.240 170 K C 0.535 177.160 176.600 0.041 0.000 1.214 170 K CA -0.190 56.068 56.287 -0.049 0.000 1.149 170 K CB -0.205 32.270 32.500 -0.043 0.000 1.668 170 K HN 0.488 nan 8.250 nan 0.000 0.314 171 R N -0.927 119.663 120.500 0.151 0.000 2.728 171 R HA 0.231 4.570 4.340 -0.002 0.000 0.274 171 R C -1.201 175.337 176.300 0.396 0.000 1.030 171 R CA -1.187 55.047 56.100 0.224 0.000 0.876 171 R CB 0.486 30.906 30.300 0.200 0.000 1.259 171 R HN -0.078 nan 8.270 nan 0.000 0.468 172 Q N 0.944 120.874 119.800 0.217 0.000 2.392 172 Q HA 0.237 4.576 4.340 -0.002 0.000 0.262 172 Q C -2.091 173.875 176.000 -0.057 0.000 1.003 172 Q CA -1.454 54.416 55.803 0.111 0.000 0.888 172 Q CB 0.398 29.140 28.738 0.006 0.000 1.260 172 Q HN 0.379 nan 8.270 nan 0.000 0.435 173 P HA -0.037 nan 4.420 nan 0.000 0.267 173 P C 0.036 176.970 177.300 -0.610 0.000 1.200 173 P CA 0.039 62.468 63.100 -1.119 0.000 0.772 173 P CB 0.581 31.686 31.700 -0.991 0.000 0.855 174 D N 0.984 121.035 120.400 -0.583 0.000 2.149 174 D HA -0.003 4.636 4.640 -0.002 0.000 0.201 174 D C 0.290 176.026 176.300 -0.940 0.000 0.972 174 D CA 1.634 55.260 54.000 -0.623 0.000 0.835 174 D CB -0.077 40.427 40.800 -0.493 0.000 0.966 174 D HN 0.324 nan 8.370 nan 0.000 0.476 175 F N -0.030 119.813 119.950 -0.177 0.000 2.588 175 F HA 0.388 4.914 4.527 -0.002 0.000 0.310 175 F C 0.123 175.817 175.800 -0.176 0.000 1.082 175 F CA -1.034 56.874 58.000 -0.153 0.000 0.929 175 F CB 1.611 40.521 39.000 -0.150 0.000 1.254 175 F HN -0.381 nan 8.300 nan 0.000 0.455 176 N N 0.991 119.724 118.700 0.054 0.000 2.229 176 N HA 0.374 5.113 4.740 -0.002 0.000 0.298 176 N C -2.038 173.479 175.510 0.011 0.000 1.114 176 N CA -0.563 52.484 53.050 -0.004 0.000 0.776 176 N CB 2.818 41.282 38.487 -0.038 0.000 1.501 176 N HN 0.569 nan 8.380 nan 0.000 0.474 177 D N 0.495 120.899 120.400 0.008 0.000 2.645 177 D HA 0.388 5.028 4.640 -0.002 0.000 0.228 177 D C -1.197 175.124 176.300 0.034 0.000 1.148 177 D CA -0.160 53.847 54.000 0.011 0.000 0.860 177 D CB 2.048 42.843 40.800 -0.008 0.000 1.548 177 D HN 0.365 nan 8.370 nan 0.000 0.460 178 E N 0.867 121.098 120.200 0.051 0.000 2.293 178 E HA 0.470 4.819 4.350 -0.002 0.000 0.270 178 E C -1.276 175.412 176.600 0.147 0.000 0.879 178 E CA -0.904 55.538 56.400 0.071 0.000 0.756 178 E CB 2.701 32.420 29.700 0.031 0.000 1.208 178 E HN 0.241 nan 8.360 nan 0.000 0.428 179 F N 2.391 122.322 119.950 -0.031 0.000 2.579 179 F HA 0.318 4.845 4.527 -0.001 0.000 0.325 179 F C -0.863 174.913 175.800 -0.040 0.000 1.162 179 F CA -1.060 56.915 58.000 -0.042 0.000 0.946 179 F CB 1.285 40.249 39.000 -0.060 0.000 1.211 179 F HN 0.185 nan 8.300 nan 0.000 0.447 180 K N 4.872 124.828 120.400 -0.739 0.000 2.338 180 K HA 0.287 4.606 4.320 -0.002 0.000 0.290 180 K C -0.084 175.884 176.600 -1.054 0.000 1.069 180 K CA -0.066 55.836 56.287 -0.641 0.000 0.941 180 K CB 0.269 32.532 32.500 -0.395 0.000 1.023 180 K HN 0.690 nan 8.250 nan 0.000 0.477 181 T N 1.172 115.358 114.554 -0.612 0.000 2.899 181 T HA 0.145 4.494 4.350 -0.002 0.000 0.295 181 T C 0.300 174.852 174.700 -0.247 0.000 1.033 181 T CA -0.803 61.084 62.100 -0.356 0.000 1.084 181 T CB 1.263 70.095 68.868 -0.061 0.000 0.979 181 T HN 0.493 nan 8.240 nan 0.000 0.532 182 S N 2.641 118.256 115.700 -0.142 0.000 2.580 182 S HA 0.281 4.750 4.470 -0.002 0.000 0.274 182 S C -1.194 173.309 174.600 -0.161 0.000 1.329 182 S CA -1.711 56.407 58.200 -0.138 0.000 1.036 182 S CB 0.403 63.567 63.200 -0.059 0.000 0.919 182 S HN 0.670 nan 8.310 nan 0.000 0.515 183 P HA -0.102 nan 4.420 nan 0.000 0.223 183 P C -0.096 177.026 177.300 -0.297 0.000 1.144 183 P CA 1.467 64.365 63.100 -0.336 0.000 0.783 183 P CB -0.315 31.078 31.700 -0.512 0.000 0.771 184 H N -2.094 116.986 119.070 0.017 0.000 2.528 184 H HA 0.217 4.772 4.556 -0.002 0.000 0.282 184 H C 1.914 177.262 175.328 0.033 0.000 1.097 184 H CA -0.327 55.737 56.048 0.027 0.000 1.121 184 H CB 0.202 29.977 29.762 0.022 0.000 1.590 184 H HN -0.019 nan 8.280 nan 0.000 0.553 185 Q N 1.702 121.551 119.800 0.082 0.000 2.096 185 Q HA -0.148 4.191 4.340 -0.002 0.000 0.204 185 Q C 2.339 178.390 176.000 0.085 0.000 0.982 185 Q CA 1.861 57.705 55.803 0.068 0.000 0.850 185 Q CB -0.131 28.630 28.738 0.037 0.000 0.901 185 Q HN 0.572 nan 8.270 nan 0.000 0.422 186 A N -0.101 122.787 122.820 0.114 0.000 1.969 186 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 186 A C 1.931 179.615 177.584 0.168 0.000 1.169 186 A CA 1.480 53.632 52.037 0.190 0.000 0.635 186 A CB -0.483 18.649 19.000 0.221 0.000 0.810 186 A HN 0.542 nan 8.150 nan 0.000 0.445 187 Q N -0.481 119.398 119.800 0.132 0.000 2.170 187 Q HA -0.103 4.236 4.340 -0.002 0.000 0.203 187 Q C 1.988 178.014 176.000 0.043 0.000 0.976 187 Q CA 1.595 57.453 55.803 0.092 0.000 0.858 187 Q CB -0.241 28.551 28.738 0.090 0.000 0.907 187 Q HN 0.562 nan 8.270 nan 0.000 0.433 188 V N -0.654 119.286 119.914 0.043 0.000 2.500 188 V HA -0.188 3.931 4.120 -0.002 0.000 0.243 188 V C 1.771 177.824 176.094 -0.068 0.000 1.039 188 V CA 1.236 63.537 62.300 0.002 0.000 1.053 188 V CB -0.611 31.226 31.823 0.023 0.000 0.695 188 V HN 0.303 nan 8.190 nan 0.000 0.463 189 Y N 2.648 122.827 120.300 -0.201 0.000 2.224 189 Y HA -0.247 4.302 4.550 -0.002 0.000 0.289 189 Y C 2.765 178.377 175.900 -0.479 0.000 1.146 189 Y CA 2.072 59.961 58.100 -0.353 0.000 1.182 189 Y CB -0.217 37.962 38.460 -0.468 0.000 0.983 189 Y HN 0.265 nan 8.280 nan 0.000 0.524 190 R N 0.322 120.541 120.500 -0.469 0.000 2.200 190 R HA -0.139 4.200 4.340 -0.002 0.000 0.234 190 R C 1.509 177.305 176.300 -0.840 0.000 1.127 190 R CA 1.775 57.516 56.100 -0.598 0.000 0.989 190 R CB -1.130 29.018 30.300 -0.254 0.000 0.869 190 R HN 0.430 nan 8.270 nan 0.000 0.459 191 L N 1.084 122.012 121.223 -0.490 0.000 2.622 191 L HA 0.040 4.379 4.340 -0.002 0.000 0.233 191 L C 1.285 178.049 176.870 -0.176 0.000 1.156 191 L CA 0.433 55.123 54.840 -0.249 0.000 0.866 191 L CB -0.033 41.992 42.059 -0.055 0.000 0.980 191 L HN 0.179 nan 8.230 nan 0.000 0.448 192 S N -0.548 114.935 115.700 -0.362 0.000 2.575 192 S HA 0.274 4.743 4.470 -0.002 0.000 0.215 192 S C 1.401 175.907 174.600 -0.158 0.000 0.966 192 S CA 0.689 58.766 58.200 -0.205 0.000 0.911 192 S CB 0.685 63.733 63.200 -0.254 0.000 0.780 192 S HN 0.676 nan 8.310 nan 0.000 0.514 193 G N 1.262 109.940 108.800 -0.203 0.000 3.211 193 G HA2 -0.135 3.824 3.960 -0.002 0.000 0.202 193 G HA3 -0.135 3.824 3.960 -0.002 0.000 0.202 193 G C -0.377 174.573 174.900 0.083 0.000 1.035 193 G CA -0.343 44.809 45.100 0.086 0.000 0.846 193 G HN 0.399 nan 8.290 nan 0.000 0.464 194 D N 0.537 120.735 120.400 -0.337 0.000 2.456 194 D HA 0.504 5.143 4.640 -0.002 0.000 0.219 194 D C 0.182 176.419 176.300 -0.105 0.000 1.126 194 D CA -0.636 53.251 54.000 -0.188 0.000 0.890 194 D CB 0.103 40.600 40.800 -0.505 0.000 1.025 194 D HN 0.351 nan 8.370 nan 0.000 0.511 195 Y N 1.680 122.074 120.300 0.158 0.000 2.470 195 Y HA 0.103 4.652 4.550 -0.002 0.000 0.284 195 Y C 1.174 177.047 175.900 -0.045 0.000 1.188 195 Y CA -0.717 57.447 58.100 0.106 0.000 1.269 195 Y CB -0.194 38.350 38.460 0.140 0.000 1.094 195 Y HN 0.289 nan 8.280 nan 0.000 0.518 196 N N 1.394 119.884 118.700 -0.349 0.000 2.223 196 N HA -0.145 4.594 4.740 -0.002 0.000 0.271 196 N C 1.279 176.577 175.510 -0.354 0.000 1.315 196 N CA 0.961 53.485 53.050 -0.877 0.000 0.835 196 N CB 0.827 38.489 38.487 -1.375 0.000 1.066 196 N HN 0.364 nan 8.380 nan 0.000 0.486 197 S N 3.514 119.085 115.700 -0.216 0.000 2.469 197 S HA -0.197 4.272 4.470 -0.002 0.000 0.238 197 S C 1.874 176.369 174.600 -0.175 0.000 0.998 197 S CA 0.522 58.660 58.200 -0.102 0.000 0.957 197 S CB -0.230 62.958 63.200 -0.019 0.000 0.764 197 S HN 0.594 nan 8.310 nan 0.000 0.514 198 L N 2.097 123.113 121.223 -0.344 0.000 2.187 198 L HA -0.107 4.232 4.340 -0.002 0.000 0.213 198 L C 1.838 178.418 176.870 -0.482 0.000 1.100 198 L CA 1.829 56.414 54.840 -0.425 0.000 0.765 198 L CB -0.780 40.927 42.059 -0.587 0.000 0.904 198 L HN 0.408 nan 8.230 nan 0.000 0.437 199 H N -1.895 117.033 119.070 -0.236 0.000 2.551 199 H HA 0.233 4.788 4.556 -0.002 0.000 0.271 199 H C 1.647 176.929 175.328 -0.076 0.000 0.984 199 H CA 1.014 56.916 56.048 -0.243 0.000 1.164 199 H CB 0.965 30.384 29.762 -0.572 0.000 1.437 199 H HN 0.486 nan 8.280 nan 0.000 0.550 200 I N -0.483 120.101 120.570 0.024 0.000 4.738 200 I HA 0.051 4.220 4.170 -0.002 0.000 0.315 200 I C -0.459 175.683 176.117 0.041 0.000 1.214 200 I CA 0.045 61.381 61.300 0.059 0.000 1.337 200 I CB 1.207 39.255 38.000 0.080 0.000 1.433 200 I HN -0.175 nan 8.210 nan 0.000 0.472 201 D N 1.913 122.324 120.400 0.018 0.000 2.347 201 D HA 0.242 4.881 4.640 -0.002 0.000 0.235 201 D C -1.850 174.466 176.300 0.026 0.000 1.149 201 D CA -2.425 51.589 54.000 0.023 0.000 0.850 201 D CB 1.777 42.588 40.800 0.019 0.000 1.061 201 D HN 0.050 nan 8.370 nan 0.000 0.487 202 P HA -0.108 nan 4.420 nan 0.000 0.219 202 P C 0.912 178.238 177.300 0.043 0.000 1.146 202 P CA 0.808 63.935 63.100 0.045 0.000 0.808 202 P CB 0.446 32.169 31.700 0.039 0.000 0.779 203 E N -0.714 119.506 120.200 0.033 0.000 2.107 203 E HA -0.081 4.268 4.350 -0.002 0.000 0.191 203 E C 1.990 178.610 176.600 0.033 0.000 0.982 203 E CA 0.865 57.283 56.400 0.030 0.000 0.809 203 E CB -0.623 29.092 29.700 0.024 0.000 0.756 203 E HN 0.255 nan 8.360 nan 0.000 0.459 204 I N 1.265 121.852 120.570 0.029 0.000 2.202 204 I HA -0.154 4.015 4.170 -0.002 0.000 0.242 204 I C 2.439 178.585 176.117 0.048 0.000 1.091 204 I CA 0.948 62.264 61.300 0.026 0.000 1.368 204 I CB -1.517 36.484 38.000 0.002 0.000 1.058 204 I HN -0.063 nan 8.210 nan 0.000 0.410 205 A N 0.899 123.758 122.820 0.065 0.000 1.883 205 A HA -0.272 4.047 4.320 -0.002 0.000 0.217 205 A C 2.352 180.041 177.584 0.175 0.000 1.186 205 A CA 2.168 54.297 52.037 0.154 0.000 0.624 205 A CB -0.561 18.532 19.000 0.155 0.000 0.822 205 A HN 0.271 nan 8.150 nan 0.000 0.444 206 K N 0.821 121.282 120.400 0.102 0.000 2.097 206 K HA -0.128 4.191 4.320 -0.002 0.000 0.206 206 K C 2.228 178.843 176.600 0.026 0.000 1.049 206 K CA 1.901 58.224 56.287 0.059 0.000 0.933 206 K CB -0.451 32.072 32.500 0.038 0.000 0.717 206 K HN 0.586 nan 8.250 nan 0.000 0.442 207 S N -0.587 115.131 115.700 0.031 0.000 2.447 207 S HA -0.091 4.378 4.470 -0.002 0.000 0.233 207 S C 1.497 176.101 174.600 0.006 0.000 1.006 207 S CA 0.985 59.195 58.200 0.016 0.000 0.957 207 S CB -0.408 62.806 63.200 0.023 0.000 0.773 207 S HN 0.158 nan 8.310 nan 0.000 0.507 208 V N -3.138 116.786 119.914 0.017 0.000 3.319 208 V HA 0.759 4.878 4.120 -0.002 0.000 0.317 208 V C 1.094 177.073 176.094 -0.192 0.000 1.411 208 V CA -0.126 62.166 62.300 -0.014 0.000 1.112 208 V CB -0.683 31.186 31.823 0.076 0.000 1.031 208 V HN 0.764 nan 8.190 nan 0.000 0.448 209 G N 0.330 108.994 108.800 -0.226 0.000 2.145 209 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.176 209 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.176 209 G C -0.616 173.904 174.900 -0.634 0.000 1.013 209 G CA -0.025 44.822 45.100 -0.422 0.000 0.689 209 G HN 0.491 nan 8.290 nan 0.000 0.506 210 F N -0.046 119.943 119.950 0.066 0.000 2.539 210 F HA 0.462 4.988 4.527 -0.002 0.000 0.318 210 F C 1.230 177.052 175.800 0.038 0.000 1.135 210 F CA -0.967 57.096 58.000 0.105 0.000 0.915 210 F CB 1.752 40.874 39.000 0.205 0.000 1.176 210 F HN 0.060 nan 8.300 nan 0.000 0.440 211 K N 1.545 122.032 120.400 0.146 0.000 2.439 211 K HA 0.017 4.336 4.320 -0.002 0.000 0.197 211 K C -0.213 176.395 176.600 0.014 0.000 1.041 211 K CA 0.821 57.126 56.287 0.029 0.000 0.970 211 K CB 0.166 32.639 32.500 -0.045 0.000 0.773 211 K HN 0.775 nan 8.250 nan 0.000 0.479 212 Q N -0.085 119.742 119.800 0.045 0.000 2.462 212 Q HA 0.453 4.792 4.340 -0.002 0.000 0.285 212 Q C -3.155 172.947 176.000 0.171 0.000 1.035 212 Q CA -2.765 53.073 55.803 0.057 0.000 0.799 212 Q CB 1.704 30.420 28.738 -0.037 0.000 1.452 212 Q HN -0.219 nan 8.270 nan 0.000 0.404 213 P HA 0.058 nan 4.420 nan 0.000 0.266 213 P C -0.474 176.898 177.300 0.119 0.000 1.195 213 P CA 0.126 63.279 63.100 0.089 0.000 0.768 213 P CB 0.291 32.029 31.700 0.064 0.000 0.838 214 I N 0.256 120.801 120.570 -0.041 0.000 2.577 214 I HA 0.422 4.591 4.170 -0.002 0.000 0.300 214 I C -0.114 175.985 176.117 -0.030 0.000 0.990 214 I CA -1.223 59.973 61.300 -0.172 0.000 1.283 214 I CB 0.701 38.359 38.000 -0.569 0.000 1.411 214 I HN 0.052 nan 8.210 nan 0.000 0.515 215 L N 4.715 125.866 121.223 -0.120 0.000 2.416 215 L HA 0.264 4.603 4.340 -0.002 0.000 0.272 215 L C -0.087 176.638 176.870 -0.242 0.000 1.161 215 L CA 0.331 55.107 54.840 -0.107 0.000 0.845 215 L CB -0.086 41.906 42.059 -0.112 0.000 1.119 215 L HN 0.531 nan 8.230 nan 0.000 0.464 216 H N 3.580 122.296 119.070 -0.590 0.000 3.167 216 H HA 0.067 4.622 4.556 -0.002 0.000 0.306 216 H C 1.332 176.375 175.328 -0.474 0.000 0.965 216 H CA 0.974 56.570 56.048 -0.753 0.000 1.408 216 H CB 0.385 29.712 29.762 -0.726 0.000 1.406 216 H HN 0.831 nan 8.280 nan 0.000 0.576 217 G N 3.122 111.745 108.800 -0.296 0.000 2.450 217 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.220 217 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.220 217 G C 1.488 176.284 174.900 -0.174 0.000 1.130 217 G CA 0.539 45.430 45.100 -0.348 0.000 0.760 217 G HN 0.595 nan 8.290 nan 0.000 0.557 218 L N -0.231 120.901 121.223 -0.151 0.000 2.291 218 L HA -0.028 4.311 4.340 -0.002 0.000 0.214 218 L C 2.924 179.682 176.870 -0.187 0.000 1.120 218 L CA 0.343 55.206 54.840 0.037 0.000 0.799 218 L CB -0.354 41.820 42.059 0.193 0.000 0.925 218 L HN 0.405 nan 8.230 nan 0.000 0.446 219 C N -0.598 118.301 119.300 -0.669 0.000 2.453 219 C HA -0.134 4.325 4.460 -0.002 0.000 0.277 219 C C 3.143 177.917 174.990 -0.360 0.000 1.262 219 C CA 1.327 59.803 59.018 -0.903 0.000 1.718 219 C CB -0.459 26.553 27.740 -1.214 0.000 2.031 219 C HN 0.519 nan 8.230 nan 0.000 0.480 220 S N 0.444 116.024 115.700 -0.200 0.000 2.374 220 S HA -0.278 4.191 4.470 -0.002 0.000 0.227 220 S C 1.829 176.456 174.600 0.045 0.000 1.037 220 S CA 2.116 60.291 58.200 -0.041 0.000 1.024 220 S CB -0.570 62.646 63.200 0.027 0.000 0.861 220 S HN 0.763 nan 8.310 nan 0.000 0.456 221 M N 1.249 120.930 119.600 0.134 0.000 2.159 221 M HA -0.093 4.387 4.480 -0.002 0.000 0.263 221 M C 2.131 178.506 176.300 0.125 0.000 1.063 221 M CA 1.677 57.103 55.300 0.209 0.000 1.110 221 M CB -0.594 32.213 32.600 0.346 0.000 1.374 221 M HN 0.432 nan 8.290 nan 0.000 0.411 222 G N -0.672 108.142 108.800 0.023 0.000 2.408 222 G HA2 -0.153 3.806 3.960 -0.002 0.000 0.217 222 G HA3 -0.153 3.806 3.960 -0.002 0.000 0.217 222 G C 1.320 176.079 174.900 -0.235 0.000 1.150 222 G CA 0.913 45.960 45.100 -0.089 0.000 0.776 222 G HN 0.388 nan 8.290 nan 0.000 0.542 223 V N 1.585 121.367 119.914 -0.219 0.000 2.295 223 V HA -0.148 3.971 4.120 -0.002 0.000 0.246 223 V C 3.339 179.356 176.094 -0.128 0.000 1.049 223 V CA 2.082 64.243 62.300 -0.232 0.000 1.024 223 V CB -0.904 30.851 31.823 -0.114 0.000 0.648 223 V HN 0.465 nan 8.190 nan 0.000 0.447 224 A N -0.472 122.323 122.820 -0.043 0.000 1.933 224 A HA -0.214 4.105 4.320 -0.002 0.000 0.218 224 A C 2.474 179.962 177.584 -0.159 0.000 1.175 224 A CA 2.250 54.248 52.037 -0.066 0.000 0.628 224 A CB -0.700 18.326 19.000 0.043 0.000 0.814 224 A HN 0.513 nan 8.150 nan 0.000 0.444 225 S N -0.515 115.172 115.700 -0.022 0.000 2.382 225 S HA -0.162 4.307 4.470 -0.002 0.000 0.228 225 S C 2.043 176.823 174.600 0.301 0.000 1.027 225 S CA 1.393 59.693 58.200 0.167 0.000 0.991 225 S CB -0.303 63.167 63.200 0.451 0.000 0.823 225 S HN 0.622 nan 8.310 nan 0.000 0.469 226 R N 1.198 121.794 120.500 0.160 0.000 2.091 226 R HA -0.055 4.284 4.340 -0.002 0.000 0.238 226 R C 2.595 178.952 176.300 0.095 0.000 1.136 226 R CA 1.378 57.543 56.100 0.108 0.000 0.959 226 R CB -0.522 29.611 30.300 -0.279 0.000 0.856 226 R HN 0.414 nan 8.270 nan 0.000 0.437 227 A N 1.066 123.867 122.820 -0.031 0.000 1.902 227 A HA -0.118 4.201 4.320 -0.002 0.000 0.217 227 A C 2.177 179.694 177.584 -0.112 0.000 1.181 227 A CA 1.136 53.132 52.037 -0.068 0.000 0.623 227 A CB -0.479 18.474 19.000 -0.078 0.000 0.818 227 A HN 0.165 nan 8.150 nan 0.000 0.443 228 L N -2.119 118.987 121.223 -0.195 0.000 2.046 228 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 228 L C 2.456 179.244 176.870 -0.137 0.000 1.077 228 L CA 1.621 56.262 54.840 -0.332 0.000 0.747 228 L CB -0.565 40.821 42.059 -1.121 0.000 0.896 228 L HN 0.505 nan 8.230 nan 0.000 0.432 229 F N 0.957 120.859 119.950 -0.079 0.000 2.102 229 F HA -0.265 4.260 4.527 -0.002 0.000 0.298 229 F C 2.621 178.447 175.800 0.043 0.000 1.105 229 F CA 1.863 59.936 58.000 0.121 0.000 1.239 229 F CB -0.152 38.965 39.000 0.194 0.000 0.991 229 F HN -0.130 nan 8.300 nan 0.000 0.474 230 K N -0.333 120.089 120.400 0.037 0.000 2.057 230 K HA -0.265 4.054 4.320 -0.002 0.000 0.207 230 K C 2.242 178.646 176.600 -0.326 0.000 1.049 230 K CA 1.676 57.898 56.287 -0.109 0.000 0.931 230 K CB -0.255 32.248 32.500 0.004 0.000 0.714 230 K HN 0.286 nan 8.250 nan 0.000 0.440 231 Q N -0.543 118.990 119.800 -0.445 0.000 2.083 231 Q HA -0.061 4.278 4.340 -0.002 0.000 0.198 231 Q C 1.175 176.569 176.000 -1.010 0.000 0.969 231 Q CA 1.756 57.041 55.803 -0.864 0.000 0.838 231 Q CB 0.098 28.096 28.738 -1.234 0.000 0.900 231 Q HN 0.338 nan 8.270 nan 0.000 0.436 232 F N -2.713 116.964 119.950 -0.456 0.000 2.680 232 F HA 0.187 4.714 4.527 -0.001 0.000 0.290 232 F C 1.743 177.244 175.800 -0.498 0.000 1.114 232 F CA -0.211 57.430 58.000 -0.597 0.000 1.333 232 F CB 0.091 38.529 39.000 -0.936 0.000 1.091 232 F HN 0.016 nan 8.300 nan 0.000 0.606 233 C N 0.423 119.561 119.300 -0.269 0.000 2.626 233 C HA 0.411 4.870 4.460 -0.002 0.000 0.266 233 C C 1.896 176.722 174.990 -0.273 0.000 1.317 233 C CA 0.238 59.125 59.018 -0.218 0.000 1.716 233 C CB -1.451 26.168 27.740 -0.202 0.000 1.819 233 C HN 0.741 nan 8.230 nan 0.000 0.578 234 G N 0.793 109.411 108.800 -0.304 0.000 2.390 234 G HA2 0.020 3.979 3.960 -0.002 0.000 0.299 234 G HA3 0.020 3.979 3.960 -0.002 0.000 0.299 234 G C 0.988 175.782 174.900 -0.177 0.000 1.002 234 G CA 0.546 45.526 45.100 -0.201 0.000 0.979 234 G HN 1.490 nan 8.290 nan 0.000 0.513 235 G N -1.024 107.587 108.800 -0.315 0.000 2.168 235 G HA2 -0.204 3.756 3.960 -0.002 0.000 0.257 235 G HA3 -0.204 3.756 3.960 -0.002 0.000 0.257 235 G C 0.078 175.054 174.900 0.127 0.000 0.997 235 G CA 0.942 46.001 45.100 -0.068 0.000 0.708 235 G HN 1.379 nan 8.290 nan 0.000 0.520 236 D N -0.120 120.336 120.400 0.093 0.000 2.471 236 D HA 0.473 5.112 4.640 -0.002 0.000 0.245 236 D C 1.652 178.188 176.300 0.393 0.000 1.116 236 D CA 0.015 54.135 54.000 0.201 0.000 0.853 236 D CB 1.377 42.240 40.800 0.106 0.000 1.123 236 D HN 0.486 nan 8.370 nan 0.000 0.540 237 V N 2.646 122.803 119.914 0.406 0.000 2.759 237 V HA -0.041 4.078 4.120 -0.002 0.000 0.256 237 V C 1.953 178.197 176.094 0.249 0.000 1.080 237 V CA 1.625 64.133 62.300 0.346 0.000 1.101 237 V CB -0.941 30.923 31.823 0.069 0.000 0.698 237 V HN 0.480 nan 8.190 nan 0.000 0.477 238 A N 0.582 123.511 122.820 0.183 0.000 2.121 238 A HA -0.053 4.266 4.320 -0.002 0.000 0.218 238 A C 2.362 180.048 177.584 0.171 0.000 1.154 238 A CA 1.457 53.580 52.037 0.142 0.000 0.679 238 A CB -0.526 18.531 19.000 0.095 0.000 0.795 238 A HN 0.609 nan 8.150 nan 0.000 0.458 239 R N -2.229 118.405 120.500 0.224 0.000 2.240 239 R HA 0.121 4.460 4.340 -0.002 0.000 0.203 239 R C -0.128 176.337 176.300 0.276 0.000 1.011 239 R CA -0.019 56.212 56.100 0.219 0.000 1.007 239 R CB -0.118 30.311 30.300 0.215 0.000 0.911 239 R HN 0.513 nan 8.270 nan 0.000 0.468 240 F N 2.328 122.408 119.950 0.216 0.000 2.468 240 F HA 0.051 4.577 4.527 -0.002 0.000 0.356 240 F C 1.027 176.893 175.800 0.112 0.000 1.167 240 F CA -0.074 58.080 58.000 0.257 0.000 1.135 240 F CB 0.520 39.698 39.000 0.296 0.000 1.197 240 F HN -0.277 nan 8.300 nan 0.000 0.569 241 K N 2.480 122.888 120.400 0.013 0.000 2.121 241 K HA 0.140 4.459 4.320 -0.002 0.000 0.203 241 K C 0.286 176.920 176.600 0.057 0.000 1.041 241 K CA 0.794 57.094 56.287 0.022 0.000 0.969 241 K CB 0.015 32.459 32.500 -0.094 0.000 0.799 241 K HN 0.578 nan 8.250 nan 0.000 0.456 242 S N -0.629 115.025 115.700 -0.077 0.000 2.565 242 S HA 0.658 5.127 4.470 -0.002 0.000 0.269 242 S C -1.041 173.614 174.600 0.093 0.000 1.153 242 S CA -0.955 57.279 58.200 0.057 0.000 0.835 242 S CB 1.810 65.023 63.200 0.022 0.000 1.122 242 S HN 0.139 nan 8.310 nan 0.000 0.462 243 I N 1.239 121.957 120.570 0.247 0.000 2.710 243 I HA 0.664 4.833 4.170 -0.002 0.000 0.290 243 I C -1.632 174.651 176.117 0.276 0.000 1.318 243 I CA -0.670 60.844 61.300 0.356 0.000 1.045 243 I CB 1.794 40.090 38.000 0.495 0.000 1.307 243 I HN 1.080 nan 8.210 nan 0.000 0.424 244 R N 6.632 127.270 120.500 0.229 0.000 2.698 244 R HA 0.883 5.222 4.340 -0.002 0.000 0.275 244 R C -1.876 174.412 176.300 -0.020 0.000 1.001 244 R CA -0.732 55.430 56.100 0.103 0.000 0.896 244 R CB 2.179 32.511 30.300 0.055 0.000 1.218 244 R HN 0.404 nan 8.270 nan 0.000 0.462 245 V N -1.498 118.333 119.914 -0.138 0.000 3.188 245 V HA 0.670 4.789 4.120 -0.002 0.000 0.305 245 V C -1.049 174.783 176.094 -0.436 0.000 1.232 245 V CA -1.358 60.737 62.300 -0.341 0.000 1.043 245 V CB 2.367 33.940 31.823 -0.417 0.000 1.068 245 V HN 0.877 nan 8.190 nan 0.000 0.439 246 R N 1.520 121.757 120.500 -0.439 0.000 2.514 246 R HA 0.649 4.988 4.340 -0.002 0.000 0.301 246 R C -1.642 174.377 176.300 -0.469 0.000 0.962 246 R CA -0.404 55.469 56.100 -0.378 0.000 0.882 246 R CB 1.948 32.125 30.300 -0.204 0.000 1.143 246 R HN 0.682 nan 8.270 nan 0.000 0.452 247 F N 1.168 121.060 119.950 -0.097 0.000 2.404 247 F HA 0.119 4.645 4.527 -0.002 0.000 0.358 247 F C 1.470 177.230 175.800 -0.067 0.000 1.120 247 F CA -0.181 57.767 58.000 -0.087 0.000 1.144 247 F CB 1.447 40.376 39.000 -0.118 0.000 1.133 247 F HN 0.589 nan 8.300 nan 0.000 0.495 248 S N 0.117 115.866 115.700 0.083 0.000 2.527 248 S HA 0.258 4.727 4.470 -0.002 0.000 0.227 248 S C 0.362 174.986 174.600 0.039 0.000 1.059 248 S CA 0.382 58.599 58.200 0.028 0.000 0.919 248 S CB 0.045 63.238 63.200 -0.012 0.000 0.805 248 S HN 0.549 nan 8.310 nan 0.000 0.500 249 S N 0.910 116.637 115.700 0.044 0.000 2.565 249 S HA 0.667 5.137 4.470 -0.002 0.000 0.269 249 S C -3.518 171.057 174.600 -0.041 0.000 1.153 249 S CA -1.331 56.883 58.200 0.023 0.000 0.835 249 S CB 1.112 64.329 63.200 0.028 0.000 1.122 249 S HN 0.122 nan 8.310 nan 0.000 0.462 250 P HA 0.436 nan 4.420 nan 0.000 0.277 250 P C -0.701 176.303 177.300 -0.493 0.000 1.240 250 P CA -0.360 62.523 63.100 -0.362 0.000 0.798 250 P CB 0.766 32.109 31.700 -0.596 0.000 0.979 251 C N 3.390 122.375 119.300 -0.525 0.000 2.435 251 C HA 0.710 5.170 4.460 -0.002 0.000 0.333 251 C C -0.794 173.820 174.990 -0.626 0.000 1.202 251 C CA -0.532 58.220 59.018 -0.443 0.000 1.830 251 C CB -0.610 27.015 27.740 -0.192 0.000 2.326 251 C HN 0.424 nan 8.230 nan 0.000 0.507 252 F N 4.108 124.019 119.950 -0.065 0.000 2.469 252 F HA 0.485 5.011 4.527 -0.002 0.000 0.332 252 F C -1.938 173.828 175.800 -0.056 0.000 1.103 252 F CA -2.694 55.266 58.000 -0.066 0.000 0.979 252 F CB 0.670 39.641 39.000 -0.048 0.000 1.137 252 F HN 0.382 nan 8.300 nan 0.000 0.463 253 P HA 0.202 nan 4.420 nan 0.000 0.263 253 P C 0.718 178.022 177.300 0.007 0.000 1.195 253 P CA 0.965 64.087 63.100 0.038 0.000 0.762 253 P CB 0.588 32.314 31.700 0.043 0.000 0.799 254 G N 1.973 110.746 108.800 -0.046 0.000 2.316 254 G HA2 -0.164 3.796 3.960 -0.002 0.000 0.203 254 G HA3 -0.164 3.796 3.960 -0.002 0.000 0.203 254 G C 0.037 174.896 174.900 -0.068 0.000 0.999 254 G CA -0.427 44.624 45.100 -0.082 0.000 0.649 254 G HN 0.524 nan 8.290 nan 0.000 0.489 255 E N 0.875 121.063 120.200 -0.021 0.000 2.349 255 E HA 0.503 4.852 4.350 -0.002 0.000 0.262 255 E C -0.372 176.195 176.600 -0.055 0.000 1.088 255 E CA 0.031 56.425 56.400 -0.010 0.000 0.899 255 E CB 0.736 30.469 29.700 0.055 0.000 1.044 255 E HN 0.104 nan 8.360 nan 0.000 0.420 256 T N 2.075 116.602 114.554 -0.045 0.000 2.744 256 T HA 0.347 4.696 4.350 -0.002 0.000 0.291 256 T C 0.157 174.855 174.700 -0.003 0.000 0.957 256 T CA -0.408 61.657 62.100 -0.058 0.000 1.002 256 T CB 0.119 68.953 68.868 -0.057 0.000 0.919 256 T HN 0.239 nan 8.240 nan 0.000 0.468 257 I N 3.928 124.514 120.570 0.026 0.000 2.304 257 I HA 0.217 4.386 4.170 -0.002 0.000 0.291 257 I C 0.453 176.615 176.117 0.076 0.000 1.018 257 I CA -0.568 60.771 61.300 0.065 0.000 1.260 257 I CB 0.942 39.000 38.000 0.096 0.000 1.390 257 I HN 0.452 nan 8.210 nan 0.000 0.475 258 Q N 4.986 124.824 119.800 0.064 0.000 2.278 258 Q HA 0.359 4.698 4.340 -0.002 0.000 0.257 258 Q C -0.672 175.376 176.000 0.081 0.000 0.928 258 Q CA -0.503 55.336 55.803 0.061 0.000 0.932 258 Q CB 1.774 30.539 28.738 0.046 0.000 1.221 258 Q HN 0.515 nan 8.270 nan 0.000 0.434 259 T N 3.618 118.216 114.554 0.073 0.000 2.743 259 T HA 0.340 4.689 4.350 -0.002 0.000 0.292 259 T C -0.192 174.553 174.700 0.075 0.000 0.972 259 T CA -0.640 61.519 62.100 0.099 0.000 0.967 259 T CB 0.392 69.293 68.868 0.054 0.000 0.926 259 T HN 0.317 nan 8.240 nan 0.000 0.459 260 R N 3.297 123.859 120.500 0.104 0.000 2.312 260 R HA 0.621 4.960 4.340 -0.002 0.000 0.311 260 R C -0.346 175.933 176.300 -0.035 0.000 1.004 260 R CA -0.353 55.701 56.100 -0.077 0.000 0.902 260 R CB 1.007 31.228 30.300 -0.132 0.000 1.073 260 R HN 0.498 nan 8.270 nan 0.000 0.457 261 M N 2.620 122.113 119.600 -0.179 0.000 2.326 261 M HA 0.385 4.864 4.480 -0.002 0.000 0.306 261 M C -1.197 175.109 176.300 0.010 0.000 1.054 261 M CA -0.363 55.031 55.300 0.156 0.000 0.922 261 M CB 2.238 35.065 32.600 0.377 0.000 1.632 261 M HN 0.383 nan 8.290 nan 0.000 0.436 262 W N 2.714 124.180 121.300 0.277 0.000 2.362 262 W HA 0.355 5.014 4.660 -0.001 0.000 0.316 262 W C -0.289 176.360 176.519 0.216 0.000 1.024 262 W CA -0.762 56.702 57.345 0.198 0.000 1.270 262 W CB 1.500 31.030 29.460 0.118 0.000 1.273 262 W HN 0.527 nan 8.180 nan 0.000 0.424 263 Q N 2.436 122.488 119.800 0.420 0.000 2.286 263 Q HA 0.022 4.362 4.340 -0.002 0.000 0.267 263 Q C 0.569 176.716 176.000 0.246 0.000 1.028 263 Q CA 1.152 57.163 55.803 0.346 0.000 0.901 263 Q CB 0.835 29.842 28.738 0.449 0.000 1.183 263 Q HN 0.303 nan 8.270 nan 0.000 0.392 264 E N 3.076 123.380 120.200 0.173 0.000 2.526 264 E HA 0.250 4.599 4.350 -0.002 0.000 0.208 264 E C 0.240 176.880 176.600 0.066 0.000 0.997 264 E CA 0.524 56.991 56.400 0.111 0.000 0.961 264 E CB 0.546 30.294 29.700 0.079 0.000 1.030 264 E HN 0.915 nan 8.360 nan 0.000 0.483 265 G N 1.145 109.987 108.800 0.071 0.000 2.781 265 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.683 265 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.683 265 G C 0.247 175.124 174.900 -0.038 0.000 1.390 265 G CA -0.290 44.829 45.100 0.032 0.000 0.850 265 G HN 0.122 nan 8.290 nan 0.000 0.557 266 S N -1.424 114.235 115.700 -0.069 0.000 3.521 266 S HA 0.104 4.573 4.470 -0.002 0.000 0.328 266 S C 2.690 177.146 174.600 -0.240 0.000 1.165 266 S CA 2.175 60.301 58.200 -0.124 0.000 0.941 266 S CB -1.397 61.750 63.200 -0.089 0.000 0.951 266 S HN 2.944 nan 8.310 nan 0.000 0.539 267 G N 0.275 108.853 108.800 -0.370 0.000 2.160 267 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.251 267 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.251 267 G C -0.278 174.289 174.900 -0.554 0.000 1.008 267 G CA 0.795 45.406 45.100 -0.814 0.000 0.724 267 G HN 0.774 nan 8.290 nan 0.000 0.514 268 K N 0.100 120.358 120.400 -0.237 0.000 2.274 268 K HA 0.644 4.963 4.320 -0.002 0.000 0.262 268 K C -0.556 176.049 176.600 0.009 0.000 0.961 268 K CA -0.704 55.518 56.287 -0.109 0.000 0.833 268 K CB 1.785 34.241 32.500 -0.072 0.000 1.102 268 K HN 0.041 nan 8.250 nan 0.000 0.436 269 V N 5.925 125.883 119.914 0.073 0.000 2.531 269 V HA 0.388 4.507 4.120 -0.002 0.000 0.301 269 V C -0.303 175.993 176.094 0.336 0.000 1.034 269 V CA -0.935 61.460 62.300 0.158 0.000 0.865 269 V CB 1.524 33.327 31.823 -0.034 0.000 0.995 269 V HN 0.703 nan 8.190 nan 0.000 0.424 270 L N 5.647 127.080 121.223 0.351 0.000 2.343 270 L HA 0.763 5.103 4.340 -0.002 0.000 0.275 270 L C -0.524 176.713 176.870 0.611 0.000 1.056 270 L CA -0.398 54.633 54.840 0.317 0.000 0.804 270 L CB 1.383 43.486 42.059 0.075 0.000 1.203 270 L HN 0.772 nan 8.230 nan 0.000 0.440 271 F N -0.207 119.930 119.950 0.311 0.000 2.668 271 F HA 0.663 5.189 4.527 -0.002 0.000 0.309 271 F C -1.222 174.752 175.800 0.290 0.000 1.117 271 F CA -0.917 57.324 58.000 0.400 0.000 0.951 271 F CB 1.577 40.724 39.000 0.244 0.000 1.323 271 F HN 0.377 nan 8.300 nan 0.000 0.451 272 Q N 1.273 121.368 119.800 0.492 0.000 2.423 272 Q HA 0.818 5.157 4.340 -0.002 0.000 0.278 272 Q C -1.443 174.748 176.000 0.318 0.000 1.097 272 Q CA -1.512 54.454 55.803 0.272 0.000 0.809 272 Q CB 2.795 31.684 28.738 0.252 0.000 1.391 272 Q HN 1.013 nan 8.270 nan 0.000 0.428 273 A N 1.398 124.350 122.820 0.221 0.000 2.318 273 A HA 0.747 5.066 4.320 -0.002 0.000 0.324 273 A C -0.951 176.702 177.584 0.116 0.000 1.170 273 A CA -0.478 51.663 52.037 0.173 0.000 0.810 273 A CB 0.990 20.088 19.000 0.164 0.000 1.198 273 A HN 0.398 nan 8.150 nan 0.000 0.484 274 V N 2.696 122.669 119.914 0.099 0.000 2.656 274 V HA 0.317 4.436 4.120 -0.002 0.000 0.307 274 V C -0.177 175.952 176.094 0.058 0.000 1.051 274 V CA -0.693 61.653 62.300 0.076 0.000 0.893 274 V CB 1.958 33.829 31.823 0.081 0.000 0.999 274 V HN 0.646 nan 8.190 nan 0.000 0.426 275 V N 4.567 124.509 119.914 0.048 0.000 2.415 275 V HA 0.110 4.229 4.120 -0.002 0.000 0.267 275 V C 1.500 177.619 176.094 0.041 0.000 1.042 275 V CA 0.127 62.452 62.300 0.042 0.000 1.000 275 V CB 0.808 32.659 31.823 0.046 0.000 1.015 275 V HN 0.965 nan 8.190 nan 0.000 0.478 276 K N 3.725 124.143 120.400 0.031 0.000 2.063 276 K HA -0.217 4.102 4.320 -0.002 0.000 0.208 276 K C 1.617 178.231 176.600 0.024 0.000 1.048 276 K CA 2.028 58.329 56.287 0.024 0.000 0.928 276 K CB 0.208 32.714 32.500 0.010 0.000 0.713 276 K HN 0.735 nan 8.250 nan 0.000 0.442 277 E N -0.266 119.949 120.200 0.025 0.000 2.204 277 E HA -0.092 4.257 4.350 -0.002 0.000 0.194 277 E C 1.574 178.195 176.600 0.036 0.000 0.989 277 E CA 1.036 57.451 56.400 0.025 0.000 0.824 277 E CB 0.206 29.921 29.700 0.025 0.000 0.756 277 E HN 0.256 nan 8.360 nan 0.000 0.477 278 R N -1.748 118.781 120.500 0.049 0.000 2.419 278 R HA 0.217 4.556 4.340 -0.002 0.000 0.235 278 R C 0.748 177.078 176.300 0.050 0.000 0.899 278 R CA 0.478 56.612 56.100 0.057 0.000 1.048 278 R CB 1.005 31.357 30.300 0.086 0.000 1.182 278 R HN 0.167 nan 8.270 nan 0.000 0.544 279 G N 1.673 110.501 108.800 0.046 0.000 2.249 279 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.273 279 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.273 279 G C -0.011 174.918 174.900 0.049 0.000 1.036 279 G CA 0.395 45.522 45.100 0.045 0.000 0.824 279 G HN 0.458 nan 8.290 nan 0.000 0.504 280 A N -0.333 122.519 122.820 0.053 0.000 2.274 280 A HA 0.767 5.087 4.320 -0.002 0.000 0.309 280 A C 0.672 178.284 177.584 0.046 0.000 1.226 280 A CA 0.111 52.178 52.037 0.050 0.000 0.853 280 A CB 1.192 20.227 19.000 0.058 0.000 1.146 280 A HN 1.851 nan 8.150 nan 0.000 0.518 281 V N 2.910 122.849 119.914 0.041 0.000 2.439 281 V HA 0.362 4.481 4.120 -0.002 0.000 0.271 281 V C 0.763 176.875 176.094 0.031 0.000 1.040 281 V CA 0.350 62.675 62.300 0.041 0.000 1.002 281 V CB -0.418 31.424 31.823 0.031 0.000 1.000 281 V HN 0.859 nan 8.190 nan 0.000 0.477 282 I N 3.046 123.639 120.570 0.039 0.000 3.526 282 I HA 0.416 4.585 4.170 -0.002 0.000 0.294 282 I C 0.264 176.422 176.117 0.069 0.000 1.229 282 I CA 0.291 61.616 61.300 0.043 0.000 1.408 282 I CB 0.606 38.621 38.000 0.026 0.000 1.127 282 I HN 0.417 nan 8.210 nan 0.000 0.439 283 V N 2.836 122.777 119.914 0.046 0.000 2.443 283 V HA 0.473 4.592 4.120 -0.002 0.000 0.293 283 V C -1.288 174.762 176.094 -0.074 0.000 1.021 283 V CA -0.438 61.849 62.300 -0.021 0.000 0.848 283 V CB 1.471 33.326 31.823 0.053 0.000 0.998 283 V HN 0.194 nan 8.190 nan 0.000 0.424 284 D N 2.857 123.162 120.400 -0.158 0.000 2.450 284 D HA 0.600 5.239 4.640 -0.002 0.000 0.238 284 D C 0.947 177.084 176.300 -0.272 0.000 1.020 284 D CA 0.574 54.472 54.000 -0.170 0.000 1.010 284 D CB 2.196 42.925 40.800 -0.118 0.000 1.342 284 D HN 0.841 nan 8.370 nan 0.000 0.530 285 G N 0.592 109.232 108.800 -0.266 0.000 2.356 285 G HA2 -0.125 3.834 3.960 -0.002 0.000 0.296 285 G HA3 -0.125 3.834 3.960 -0.002 0.000 0.296 285 G C 0.640 175.292 174.900 -0.413 0.000 1.022 285 G CA 0.418 45.344 45.100 -0.290 0.000 0.961 285 G HN 0.620 nan 8.290 nan 0.000 0.510 286 G N -0.657 107.722 108.800 -0.701 0.000 2.378 286 G HA2 0.486 4.445 3.960 -0.002 0.000 0.255 286 G HA3 0.486 4.445 3.960 -0.002 0.000 0.255 286 G C -0.117 174.338 174.900 -0.742 0.000 1.270 286 G CA 0.186 44.465 45.100 -1.368 0.000 0.876 286 G HN 0.550 nan 8.290 nan 0.000 0.521 287 E N 2.062 122.125 120.200 -0.229 0.000 2.218 287 E HA 0.469 4.818 4.350 -0.002 0.000 0.263 287 E C -1.729 175.118 176.600 0.411 0.000 0.879 287 E CA -0.801 55.668 56.400 0.114 0.000 0.762 287 E CB 1.388 31.096 29.700 0.014 0.000 1.166 287 E HN 0.350 nan 8.360 nan 0.000 0.415 288 F N 4.766 124.876 119.950 0.266 0.000 2.507 288 F HA 0.536 5.062 4.527 -0.001 0.000 0.325 288 F C -1.521 174.274 175.800 -0.008 0.000 1.116 288 F CA -0.714 57.348 58.000 0.103 0.000 0.930 288 F CB 1.307 40.300 39.000 -0.011 0.000 1.146 288 F HN 0.187 nan 8.300 nan 0.000 0.447 289 V N 6.912 126.377 119.914 -0.748 0.000 2.487 289 V HA 0.423 4.542 4.120 -0.002 0.000 0.298 289 V C -1.108 174.410 176.094 -0.961 0.000 1.028 289 V CA -0.710 61.183 62.300 -0.679 0.000 0.860 289 V CB 1.321 32.937 31.823 -0.344 0.000 0.991 289 V HN 0.725 nan 8.190 nan 0.000 0.427 290 Y N 1.039 120.846 120.300 -0.822 0.000 2.605 290 Y HA 0.761 5.311 4.550 -0.001 0.000 0.343 290 Y C -0.051 175.700 175.900 -0.247 0.000 1.036 290 Y CA -1.270 56.502 58.100 -0.546 0.000 1.065 290 Y CB 1.236 39.430 38.460 -0.444 0.000 1.288 290 Y HN 0.407 nan 8.280 nan 0.000 0.481 291 T N 3.264 117.773 114.554 -0.076 0.000 2.752 291 T HA 0.150 4.499 4.350 -0.002 0.000 0.295 291 T C -0.236 174.432 174.700 -0.054 0.000 0.923 291 T CA -0.367 61.673 62.100 -0.100 0.000 1.112 291 T CB 0.140 69.013 68.868 0.009 0.000 0.884 291 T HN 0.595 nan 8.240 nan 0.000 0.525 292 Q N 2.208 121.881 119.800 -0.211 0.000 2.428 292 Q HA 0.017 4.356 4.340 -0.002 0.000 0.276 292 Q C 0.034 176.067 176.000 0.055 0.000 1.059 292 Q CA -0.423 55.327 55.803 -0.089 0.000 0.923 292 Q CB 0.365 29.023 28.738 -0.134 0.000 1.283 292 Q HN 0.527 nan 8.270 nan 0.000 0.447 293 D N 1.194 121.667 120.400 0.121 0.000 2.923 293 D HA -0.070 4.569 4.640 -0.002 0.000 0.220 293 D C -0.162 176.170 176.300 0.053 0.000 1.099 293 D CA 0.528 54.584 54.000 0.094 0.000 0.807 293 D CB 0.268 41.119 40.800 0.086 0.000 1.155 293 D HN 0.553 nan 8.370 nan 0.000 0.524 294 A N 0.000 122.849 122.820 0.048 0.000 2.254 294 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 294 A CA 0.000 52.056 52.037 0.032 0.000 0.836 294 A CB 0.000 19.020 19.000 0.033 0.000 0.831 294 A HN 0.000 nan 8.150 nan 0.000 0.486