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 1gup_1_B DATA FIRST_RESID 2 DATA SEQUENCE TQFNPVDHPH RRYNPLTGQW ILVSPHRAKR PWQGAQETPA KQVLPAHDPD DATA SEQUENCE CFLCAGNVRV TGDKNPDYTG TYVFTNDFAA LMSDTPDAPE SHDPLMRCQS DATA SEQUENCE ARGTSRVICF SPDHSKTLPE LSVAALTEIV KTWQEQTAEL GKTYPWVQVF DATA SEQUENCE ENKGAAMGCS NPHPGGQIWA NSFLPNEAER EDRLQKEYFA EQKSPMLVDY DATA SEQUENCE VQRELADGSR TVVETEHWLA VVPYWAAWPF ETLLLPKAHV LRITDLTDAQ DATA SEQUENCE RSDLALALKK LTSRYDNLFQ CSFPYSMGWH GAPFNGEENQ HWQLHAHFYP DATA SEQUENCE PLLRSATVRK FMVGYEMLAE TQRDLTAEQA AERLRAVSDI HFRE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.728 174.700 0.046 0.000 1.109 2 T CA 0.000 62.118 62.100 0.030 0.000 1.349 2 T CB 0.000 68.886 68.868 0.031 0.000 0.612 3 Q N 1.165 121.017 119.800 0.087 0.000 2.296 3 Q HA 0.620 4.960 4.340 -0.001 0.000 0.257 3 Q C -0.918 175.208 176.000 0.211 0.000 0.942 3 Q CA -0.646 55.234 55.803 0.127 0.000 0.939 3 Q CB 0.463 29.264 28.738 0.105 0.000 1.198 3 Q HN 0.560 nan 8.270 nan 0.000 0.429 4 F N 4.537 124.531 119.950 0.074 0.000 2.578 4 F HA 0.238 4.765 4.527 -0.001 0.000 0.376 4 F C -0.518 175.437 175.800 0.258 0.000 1.085 4 F CA 0.396 58.493 58.000 0.162 0.000 1.260 4 F CB 0.515 39.542 39.000 0.044 0.000 1.095 4 F HN 0.596 nan 8.300 nan 0.000 0.573 5 N N 8.206 126.684 118.700 -0.370 0.000 2.549 5 N HA 0.326 5.065 4.740 -0.001 0.000 0.281 5 N C -2.141 172.829 175.510 -0.900 0.000 1.084 5 N CA -2.357 50.367 53.050 -0.542 0.000 0.862 5 N CB 1.784 40.069 38.487 -0.336 0.000 1.333 5 N HN 0.182 nan 8.380 nan 0.000 0.523 6 P HA -0.185 nan 4.420 nan 0.000 0.218 6 P C 1.202 178.364 177.300 -0.230 0.000 1.146 6 P CA 1.245 64.010 63.100 -0.559 0.000 0.820 6 P CB 0.187 31.780 31.700 -0.179 0.000 0.778 7 V N -4.427 115.334 119.914 -0.255 0.000 3.541 7 V HA 0.115 4.235 4.120 -0.001 0.000 0.267 7 V C 1.355 177.241 176.094 -0.347 0.000 1.213 7 V CA 1.525 63.691 62.300 -0.224 0.000 1.149 7 V CB -0.992 30.739 31.823 -0.153 0.000 0.822 7 V HN -0.101 nan 8.190 nan 0.000 0.462 8 D N -1.145 119.011 120.400 -0.407 0.000 2.457 8 D HA 0.228 4.868 4.640 -0.001 0.000 0.254 8 D C 0.189 176.277 176.300 -0.354 0.000 1.097 8 D CA 0.034 53.812 54.000 -0.370 0.000 0.870 8 D CB 0.387 40.756 40.800 -0.718 0.000 1.253 8 D HN 0.702 nan 8.370 nan 0.000 0.500 9 H N -0.056 118.930 119.070 -0.141 0.000 2.489 9 H HA 0.404 4.959 4.556 -0.001 0.000 0.343 9 H C -2.342 173.107 175.328 0.201 0.000 1.086 9 H CA -2.384 53.652 56.048 -0.020 0.000 1.198 9 H CB 1.820 31.478 29.762 -0.173 0.000 1.490 9 H HN -0.085 nan 8.280 nan 0.000 0.504 10 P HA 0.027 nan 4.420 nan 0.000 0.269 10 P C -0.686 176.875 177.300 0.434 0.000 1.209 10 P CA 0.380 63.638 63.100 0.262 0.000 0.776 10 P CB 0.762 32.533 31.700 0.117 0.000 0.876 11 H N -0.057 119.141 119.070 0.214 0.000 2.932 11 H HA 0.539 5.095 4.556 -0.001 0.000 0.307 11 H C -1.078 174.339 175.328 0.150 0.000 1.391 11 H CA -1.077 55.096 56.048 0.208 0.000 1.130 11 H CB 0.889 30.878 29.762 0.379 0.000 1.836 11 H HN 0.295 nan 8.280 nan 0.000 0.522 12 R N 0.759 121.341 120.500 0.137 0.000 2.637 12 R HA 0.615 4.954 4.340 -0.001 0.000 0.291 12 R C -0.296 176.305 176.300 0.502 0.000 0.963 12 R CA -0.876 55.333 56.100 0.181 0.000 0.901 12 R CB 2.512 32.861 30.300 0.081 0.000 1.160 12 R HN 0.463 nan 8.270 nan 0.000 0.457 13 R N 1.460 122.250 120.500 0.484 0.000 2.589 13 R HA 0.270 4.609 4.340 -0.001 0.000 0.293 13 R C -1.180 175.319 176.300 0.332 0.000 0.963 13 R CA -0.906 55.443 56.100 0.415 0.000 0.905 13 R CB 1.605 31.867 30.300 -0.064 0.000 1.144 13 R HN 0.497 nan 8.270 nan 0.000 0.459 14 Y N 1.869 122.069 120.300 -0.165 0.000 2.308 14 Y HA 0.165 4.714 4.550 -0.001 0.000 0.329 14 Y C -0.172 175.502 175.900 -0.377 0.000 1.111 14 Y CA -0.617 57.021 58.100 -0.771 0.000 1.179 14 Y CB 1.039 38.844 38.460 -1.091 0.000 1.201 14 Y HN 0.448 nan 8.280 nan 0.000 0.483 15 N N 7.674 125.746 118.700 -1.047 0.000 2.485 15 N HA 0.238 4.978 4.740 -0.001 0.000 0.243 15 N C -2.301 172.359 175.510 -1.417 0.000 0.987 15 N CA -2.342 50.007 53.050 -1.168 0.000 0.940 15 N CB 1.505 39.483 38.487 -0.848 0.000 1.122 15 N HN 0.414 nan 8.380 nan 0.000 0.509 16 P HA 0.005 nan 4.420 nan 0.000 0.236 16 P C 1.394 178.322 177.300 -0.620 0.000 1.177 16 P CA 0.431 63.116 63.100 -0.691 0.000 0.773 16 P CB 0.674 32.166 31.700 -0.347 0.000 0.878 17 L N -0.121 120.638 121.223 -0.774 0.000 2.240 17 L HA -0.019 4.320 4.340 -0.001 0.000 0.211 17 L C 2.295 178.957 176.870 -0.348 0.000 1.106 17 L CA 2.058 56.614 54.840 -0.472 0.000 0.793 17 L CB -0.588 41.272 42.059 -0.331 0.000 0.927 17 L HN 0.145 nan 8.230 nan 0.000 0.446 18 T N -5.468 108.823 114.554 -0.439 0.000 2.975 18 T HA 0.216 4.565 4.350 -0.001 0.000 0.257 18 T C 1.340 175.822 174.700 -0.363 0.000 1.003 18 T CA 0.500 62.403 62.100 -0.328 0.000 0.932 18 T CB 0.901 69.603 68.868 -0.278 0.000 1.087 18 T HN 0.313 nan 8.240 nan 0.000 0.512 19 G N 1.458 109.909 108.800 -0.582 0.000 2.153 19 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.252 19 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.252 19 G C -0.218 174.364 174.900 -0.530 0.000 0.994 19 G CA 0.332 45.108 45.100 -0.541 0.000 0.698 19 G HN 0.713 nan 8.290 nan 0.000 0.521 20 Q N -1.557 117.865 119.800 -0.630 0.000 2.248 20 Q HA 0.604 4.943 4.340 -0.001 0.000 0.263 20 Q C -0.429 175.298 176.000 -0.455 0.000 1.007 20 Q CA -0.806 54.781 55.803 -0.360 0.000 0.877 20 Q CB 1.311 29.924 28.738 -0.208 0.000 1.315 20 Q HN 0.333 nan 8.270 nan 0.000 0.454 21 W N 0.963 122.229 121.300 -0.057 0.000 2.509 21 W HA 0.499 5.159 4.660 -0.001 0.000 0.351 21 W C -0.666 175.845 176.519 -0.013 0.000 1.107 21 W CA -0.362 56.994 57.345 0.018 0.000 1.264 21 W CB 0.788 30.300 29.460 0.088 0.000 1.312 21 W HN 0.361 nan 8.180 nan 0.000 0.608 22 I N 2.759 123.497 120.570 0.280 0.000 2.436 22 I HA 0.238 4.407 4.170 -0.001 0.000 0.289 22 I C -0.769 175.414 176.117 0.111 0.000 1.010 22 I CA -0.944 60.431 61.300 0.126 0.000 1.098 22 I CB 1.245 39.271 38.000 0.044 0.000 1.266 22 I HN 0.092 nan 8.210 nan 0.000 0.434 23 L N 8.079 129.336 121.223 0.057 0.000 2.290 23 L HA 0.589 4.928 4.340 -0.001 0.000 0.284 23 L C -0.678 176.130 176.870 -0.104 0.000 1.078 23 L CA -0.014 54.823 54.840 -0.006 0.000 0.815 23 L CB 0.927 43.004 42.059 0.030 0.000 1.162 23 L HN 0.379 nan 8.230 nan 0.000 0.435 24 V N 4.237 124.013 119.914 -0.231 0.000 2.370 24 V HA 0.496 4.615 4.120 -0.001 0.000 0.283 24 V C 0.193 176.171 176.094 -0.193 0.000 1.023 24 V CA -0.393 61.731 62.300 -0.293 0.000 0.857 24 V CB 1.147 32.643 31.823 -0.544 0.000 0.985 24 V HN 0.818 nan 8.190 nan 0.000 0.443 25 S N 6.237 121.867 115.700 -0.116 0.000 2.279 25 S HA 0.395 4.865 4.470 -0.001 0.000 0.176 25 S C -1.351 173.203 174.600 -0.076 0.000 1.554 25 S CA -1.093 57.069 58.200 -0.063 0.000 1.242 25 S CB 1.173 64.338 63.200 -0.059 0.000 1.163 25 S HN 0.670 nan 8.310 nan 0.000 0.449 26 P HA -0.120 nan 4.420 nan 0.000 0.222 26 P C 0.510 177.587 177.300 -0.371 0.000 1.142 26 P CA 1.209 64.157 63.100 -0.253 0.000 0.788 26 P CB -0.063 31.456 31.700 -0.301 0.000 0.767 27 H N -1.795 117.266 119.070 -0.016 0.000 2.652 27 H HA 0.256 4.811 4.556 -0.001 0.000 0.274 27 H C 1.919 177.247 175.328 -0.000 0.000 1.021 27 H CA -0.241 55.801 56.048 -0.010 0.000 1.187 27 H CB 0.306 30.061 29.762 -0.012 0.000 1.505 27 H HN 0.006 nan 8.280 nan 0.000 0.530 28 R N 1.206 121.753 120.500 0.078 0.000 2.117 28 R HA -0.060 4.279 4.340 -0.001 0.000 0.243 28 R C 1.852 178.189 176.300 0.062 0.000 1.143 28 R CA 1.058 57.191 56.100 0.055 0.000 0.968 28 R CB -0.457 29.852 30.300 0.015 0.000 0.863 28 R HN 0.230 nan 8.270 nan 0.000 0.444 29 A N 1.076 123.925 122.820 0.047 0.000 2.239 29 A HA -0.068 4.252 4.320 -0.001 0.000 0.209 29 A C 1.597 179.227 177.584 0.076 0.000 1.171 29 A CA 0.747 52.814 52.037 0.050 0.000 0.768 29 A CB -0.168 18.847 19.000 0.025 0.000 0.790 29 A HN 0.232 nan 8.150 nan 0.000 0.478 30 K N 0.362 120.816 120.400 0.089 0.000 2.400 30 K HA -0.003 4.317 4.320 -0.001 0.000 0.194 30 K C 0.713 177.365 176.600 0.087 0.000 1.033 30 K CA -0.006 56.334 56.287 0.088 0.000 1.021 30 K CB 0.048 32.601 32.500 0.088 0.000 0.808 30 K HN 0.718 nan 8.250 nan 0.000 0.505 31 R N 2.622 123.180 120.500 0.097 0.000 2.694 31 R HA 0.124 4.463 4.340 -0.001 0.000 0.268 31 R C -2.492 173.889 176.300 0.136 0.000 1.061 31 R CA -1.443 54.718 56.100 0.102 0.000 1.133 31 R CB -0.810 29.554 30.300 0.107 0.000 1.020 31 R HN -0.205 nan 8.270 nan 0.000 0.475 32 P HA -0.060 nan 4.420 nan 0.000 0.271 32 P C -1.136 176.293 177.300 0.215 0.000 1.218 32 P CA -0.166 63.013 63.100 0.131 0.000 0.780 32 P CB 0.486 32.226 31.700 0.067 0.000 0.901 33 W N 4.238 125.552 121.300 0.023 0.000 2.336 33 W HA 0.254 4.913 4.660 -0.001 0.000 0.315 33 W C -0.711 175.818 176.519 0.018 0.000 1.016 33 W CA -0.508 56.853 57.345 0.026 0.000 1.318 33 W CB 1.509 30.996 29.460 0.044 0.000 1.247 33 W HN 0.446 nan 8.180 nan 0.000 0.414 34 Q N 3.780 123.223 119.800 -0.596 0.000 2.157 34 Q HA 0.190 4.529 4.340 -0.001 0.000 0.229 34 Q C 0.971 176.497 176.000 -0.791 0.000 0.827 34 Q CA -0.303 55.190 55.803 -0.517 0.000 1.055 34 Q CB 1.585 30.160 28.738 -0.272 0.000 1.157 34 Q HN 0.561 nan 8.270 nan 0.000 0.482 35 G N 0.715 108.505 108.800 -1.684 0.000 2.630 35 G HA2 0.563 4.523 3.960 -0.001 0.000 0.223 35 G HA3 0.563 4.523 3.960 -0.001 0.000 0.223 35 G C -0.294 174.420 174.900 -0.310 0.000 1.434 35 G CA -0.256 44.115 45.100 -1.217 0.000 1.057 35 G HN 0.308 nan 8.290 nan 0.000 0.570 36 A N -1.114 121.797 122.820 0.152 0.000 2.483 36 A HA 0.502 4.822 4.320 -0.001 0.000 0.238 36 A C 0.050 177.944 177.584 0.517 0.000 1.070 36 A CA 0.250 52.496 52.037 0.348 0.000 0.770 36 A CB 0.271 19.562 19.000 0.485 0.000 1.008 36 A HN 0.385 nan 8.150 nan 0.000 0.497 37 Q N 1.356 121.334 119.800 0.298 0.000 2.331 37 Q HA 0.286 4.626 4.340 -0.001 0.000 0.267 37 Q C -0.602 175.487 176.000 0.148 0.000 1.006 37 Q CA -0.584 55.356 55.803 0.228 0.000 0.818 37 Q CB 1.804 30.632 28.738 0.150 0.000 1.276 37 Q HN 0.791 nan 8.270 nan 0.000 0.450 38 E N 1.412 121.671 120.200 0.098 0.000 2.391 38 E HA 0.192 4.541 4.350 -0.001 0.000 0.255 38 E C 0.157 176.776 176.600 0.032 0.000 1.187 38 E CA -0.092 56.336 56.400 0.045 0.000 0.941 38 E CB 0.626 30.316 29.700 -0.017 0.000 1.010 38 E HN 0.556 nan 8.360 nan 0.000 0.458 39 T N -0.952 113.615 114.554 0.021 0.000 2.842 39 T HA 0.455 4.805 4.350 -0.001 0.000 0.308 39 T C -2.500 172.209 174.700 0.014 0.000 1.041 39 T CA -1.978 60.135 62.100 0.022 0.000 0.964 39 T CB 0.733 69.618 68.868 0.029 0.000 0.972 39 T HN 0.019 nan 8.240 nan 0.000 0.460 40 P HA 0.425 nan 4.420 nan 0.000 0.271 40 P C 0.222 177.548 177.300 0.043 0.000 1.220 40 P CA -0.410 62.708 63.100 0.030 0.000 0.768 40 P CB 0.269 31.994 31.700 0.041 0.000 0.848 41 A N 3.727 126.575 122.820 0.046 0.000 2.603 41 A HA 0.108 4.427 4.320 -0.001 0.000 0.235 41 A C 0.709 178.333 177.584 0.065 0.000 1.035 41 A CA -0.071 51.995 52.037 0.049 0.000 0.755 41 A CB -0.289 18.741 19.000 0.050 0.000 0.954 41 A HN 0.551 nan 8.150 nan 0.000 0.511 42 K N 2.870 123.303 120.400 0.055 0.000 2.436 42 K HA 0.050 4.370 4.320 -0.001 0.000 0.275 42 K C 0.447 177.091 176.600 0.073 0.000 0.999 42 K CA 0.296 56.619 56.287 0.060 0.000 0.980 42 K CB 0.356 32.886 32.500 0.050 0.000 0.919 42 K HN 0.693 nan 8.250 nan 0.000 0.484 43 Q N 0.678 120.528 119.800 0.083 0.000 2.212 43 Q HA 0.040 4.380 4.340 -0.001 0.000 0.199 43 Q C 0.089 176.130 176.000 0.068 0.000 0.950 43 Q CA 0.785 56.646 55.803 0.096 0.000 0.863 43 Q CB 0.248 29.062 28.738 0.127 0.000 0.944 43 Q HN 0.576 nan 8.270 nan 0.000 0.465 44 V N 1.168 121.116 119.914 0.058 0.000 2.347 44 V HA 0.502 4.622 4.120 -0.001 0.000 0.280 44 V C -0.108 176.015 176.094 0.048 0.000 1.021 44 V CA -0.461 61.867 62.300 0.047 0.000 0.847 44 V CB 1.172 33.019 31.823 0.040 0.000 0.990 44 V HN 0.010 nan 8.190 nan 0.000 0.444 45 L N 5.105 126.361 121.223 0.054 0.000 2.376 45 L HA 0.714 5.053 4.340 -0.001 0.000 0.258 45 L C -2.470 174.443 176.870 0.072 0.000 1.013 45 L CA -1.735 53.153 54.840 0.081 0.000 0.822 45 L CB 2.958 45.100 42.059 0.137 0.000 1.388 45 L HN 0.437 nan 8.230 nan 0.000 0.413 46 P HA 0.315 nan 4.420 nan 0.000 0.281 46 P C -0.042 177.301 177.300 0.072 0.000 1.264 46 P CA -0.571 62.546 63.100 0.029 0.000 0.824 46 P CB 1.241 32.926 31.700 -0.026 0.000 1.092 47 A N -0.131 122.728 122.820 0.064 0.000 2.066 47 A HA -0.056 4.264 4.320 -0.001 0.000 0.218 47 A C 0.881 178.555 177.584 0.150 0.000 1.157 47 A CA 1.254 53.344 52.037 0.088 0.000 0.670 47 A CB -0.748 18.285 19.000 0.054 0.000 0.804 47 A HN 0.698 nan 8.150 nan 0.000 0.453 48 H N -0.469 118.594 119.070 -0.012 0.000 2.856 48 H HA 0.412 4.967 4.556 -0.001 0.000 0.355 48 H C -2.304 172.927 175.328 -0.161 0.000 1.079 48 H CA -0.605 55.416 56.048 -0.044 0.000 1.240 48 H CB 1.691 31.428 29.762 -0.043 0.000 1.701 48 H HN 0.169 nan 8.280 nan 0.000 0.527 49 D N 6.346 126.330 120.400 -0.693 0.000 2.425 49 D HA 0.221 4.860 4.640 -0.001 0.000 0.240 49 D C -1.881 174.046 176.300 -0.623 0.000 1.080 49 D CA -2.394 51.238 54.000 -0.614 0.000 0.836 49 D CB 2.396 42.685 40.800 -0.852 0.000 1.125 49 D HN 0.286 nan 8.370 nan 0.000 0.525 50 P HA 0.054 nan 4.420 nan 0.000 0.242 50 P C -0.011 177.210 177.300 -0.132 0.000 1.197 50 P CA 0.590 63.636 63.100 -0.091 0.000 0.765 50 P CB 0.569 32.290 31.700 0.036 0.000 0.936 51 D N -1.724 118.550 120.400 -0.210 0.000 2.469 51 D HA 0.033 4.672 4.640 -0.001 0.000 0.213 51 D C 0.163 176.242 176.300 -0.369 0.000 1.135 51 D CA -0.053 53.808 54.000 -0.231 0.000 0.834 51 D CB -0.034 40.651 40.800 -0.192 0.000 1.009 51 D HN 0.128 nan 8.370 nan 0.000 0.507 52 C N 1.440 120.550 119.300 -0.316 0.000 2.576 52 C HA 0.160 4.619 4.460 -0.001 0.000 0.401 52 C C 1.808 176.680 174.990 -0.197 0.000 1.314 52 C CA -0.465 58.404 59.018 -0.249 0.000 1.855 52 C CB -1.378 26.353 27.740 -0.015 0.000 2.537 52 C HN 0.111 nan 8.230 nan 0.000 0.578 53 F N 3.702 123.682 119.950 0.049 0.000 2.269 53 F HA -0.036 4.490 4.527 -0.001 0.000 0.301 53 F C 1.913 177.725 175.800 0.019 0.000 1.082 53 F CA 1.159 59.181 58.000 0.037 0.000 1.360 53 F CB -0.504 38.541 39.000 0.076 0.000 1.041 53 F HN 0.578 nan 8.300 nan 0.000 0.512 54 L N -1.764 119.546 121.223 0.145 0.000 2.446 54 L HA 0.029 4.368 4.340 -0.001 0.000 0.219 54 L C 0.859 177.633 176.870 -0.160 0.000 1.116 54 L CA -0.101 54.731 54.840 -0.013 0.000 0.844 54 L CB -0.556 41.405 42.059 -0.163 0.000 0.970 54 L HN 0.038 nan 8.230 nan 0.000 0.457 55 C N 1.544 120.821 119.300 -0.039 0.000 2.676 55 C HA 0.367 4.826 4.460 -0.001 0.000 0.416 55 C C 1.349 176.398 174.990 0.097 0.000 1.299 55 C CA -1.106 57.936 59.018 0.041 0.000 2.048 55 C CB 0.452 28.046 27.740 -0.243 0.000 2.713 55 C HN 0.468 nan 8.230 nan 0.000 0.624 56 A N 2.610 125.446 122.820 0.028 0.000 2.531 56 A HA 0.437 4.757 4.320 -0.001 0.000 0.236 56 A C 1.438 179.040 177.584 0.030 0.000 1.062 56 A CA 0.682 52.608 52.037 -0.186 0.000 0.760 56 A CB -0.529 18.128 19.000 -0.571 0.000 0.995 56 A HN 2.334 nan 8.150 nan 0.000 0.501 57 G N 1.648 110.426 108.800 -0.037 0.000 2.175 57 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.265 57 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.265 57 G C 0.187 175.108 174.900 0.035 0.000 0.979 57 G CA 0.585 45.676 45.100 -0.016 0.000 0.663 57 G HN 0.869 nan 8.290 nan 0.000 0.533 58 N N -0.725 118.010 118.700 0.058 0.000 2.495 58 N HA 0.534 5.273 4.740 -0.001 0.000 0.280 58 N C 0.157 175.695 175.510 0.047 0.000 1.168 58 N CA -0.460 52.626 53.050 0.060 0.000 0.978 58 N CB 1.628 40.142 38.487 0.044 0.000 1.191 58 N HN 0.031 nan 8.380 nan 0.000 0.497 59 V N 2.660 122.619 119.914 0.075 0.000 2.406 59 V HA 0.251 4.371 4.120 -0.001 0.000 0.272 59 V C 1.059 177.252 176.094 0.165 0.000 1.043 59 V CA -0.531 61.814 62.300 0.075 0.000 0.915 59 V CB 0.361 32.225 31.823 0.070 0.000 0.988 59 V HN 0.481 nan 8.190 nan 0.000 0.466 60 R N 2.882 123.420 120.500 0.063 0.000 2.896 60 R HA 0.171 4.511 4.340 -0.001 0.000 0.283 60 R C 1.354 177.549 176.300 -0.175 0.000 1.201 60 R CA -0.417 55.684 56.100 0.002 0.000 1.178 60 R CB 0.303 30.512 30.300 -0.151 0.000 1.152 60 R HN 0.465 nan 8.270 nan 0.000 0.590 61 V N 0.826 120.364 119.914 -0.627 0.000 2.594 61 V HA -0.190 3.930 4.120 -0.001 0.000 0.253 61 V C 1.895 177.870 176.094 -0.199 0.000 1.069 61 V CA 2.546 64.517 62.300 -0.548 0.000 1.082 61 V CB -0.529 30.912 31.823 -0.637 0.000 0.680 61 V HN 0.978 nan 8.190 nan 0.000 0.469 62 T N -3.367 111.074 114.554 -0.189 0.000 3.163 62 T HA 0.372 4.721 4.350 -0.001 0.000 0.252 62 T C 1.478 176.121 174.700 -0.094 0.000 1.056 62 T CA 0.694 62.706 62.100 -0.147 0.000 0.947 62 T CB 0.387 69.140 68.868 -0.192 0.000 1.016 62 T HN 0.984 nan 8.240 nan 0.000 0.554 63 G N 1.656 110.416 108.800 -0.067 0.000 2.284 63 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.261 63 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.261 63 G C -0.136 174.741 174.900 -0.038 0.000 0.997 63 G CA 0.133 45.214 45.100 -0.032 0.000 0.621 63 G HN 0.635 nan 8.290 nan 0.000 0.534 64 D N 0.971 121.332 120.400 -0.066 0.000 2.443 64 D HA 0.281 4.921 4.640 -0.001 0.000 0.239 64 D C 0.384 176.647 176.300 -0.062 0.000 1.136 64 D CA 0.559 54.518 54.000 -0.067 0.000 0.879 64 D CB 1.005 41.751 40.800 -0.091 0.000 1.195 64 D HN 0.319 nan 8.370 nan 0.000 0.443 65 K N 2.098 122.469 120.400 -0.048 0.000 2.206 65 K HA 0.136 4.456 4.320 -0.001 0.000 0.264 65 K C -0.409 176.149 176.600 -0.071 0.000 0.967 65 K CA -0.725 55.536 56.287 -0.044 0.000 0.844 65 K CB 0.900 33.384 32.500 -0.027 0.000 1.099 65 K HN 0.276 nan 8.250 nan 0.000 0.441 66 N N 4.616 123.259 118.700 -0.094 0.000 2.518 66 N HA 0.211 4.950 4.740 -0.001 0.000 0.266 66 N C -2.330 173.086 175.510 -0.155 0.000 1.196 66 N CA -1.205 51.734 53.050 -0.184 0.000 0.947 66 N CB 0.674 39.078 38.487 -0.139 0.000 1.098 66 N HN 0.436 nan 8.380 nan 0.000 0.450 67 P HA 0.090 nan 4.420 nan 0.000 0.279 67 P C -0.384 176.855 177.300 -0.102 0.000 1.282 67 P CA -0.272 62.755 63.100 -0.121 0.000 0.788 67 P CB 0.635 32.281 31.700 -0.090 0.000 1.139 68 D N -0.252 120.094 120.400 -0.089 0.000 2.845 68 D HA 0.105 4.744 4.640 -0.001 0.000 0.235 68 D C -0.074 176.153 176.300 -0.120 0.000 1.158 68 D CA -0.453 53.461 54.000 -0.143 0.000 0.990 68 D CB -1.427 39.311 40.800 -0.103 0.000 1.094 68 D HN 0.176 nan 8.370 nan 0.000 0.486 69 Y N -0.538 119.696 120.300 -0.110 0.000 2.385 69 Y HA 0.406 4.956 4.550 -0.001 0.000 0.346 69 Y C 0.541 176.450 175.900 0.015 0.000 1.270 69 Y CA -0.936 57.135 58.100 -0.048 0.000 1.472 69 Y CB 0.107 38.526 38.460 -0.069 0.000 1.354 69 Y HN 0.026 nan 8.280 nan 0.000 0.611 70 T N -0.441 114.266 114.554 0.255 0.000 2.887 70 T HA 0.679 5.028 4.350 -0.001 0.000 0.288 70 T C 0.366 175.227 174.700 0.268 0.000 1.021 70 T CA -0.208 61.996 62.100 0.175 0.000 1.000 70 T CB 1.074 69.994 68.868 0.086 0.000 1.034 70 T HN 1.932 nan 8.240 nan 0.000 0.467 71 G N 2.498 111.430 108.800 0.219 0.000 2.552 71 G HA2 -0.124 3.836 3.960 -0.001 0.000 0.265 71 G HA3 -0.124 3.836 3.960 -0.001 0.000 0.265 71 G C 0.233 175.304 174.900 0.286 0.000 1.234 71 G CA 0.237 45.452 45.100 0.193 0.000 0.944 71 G HN 2.013 nan 8.290 nan 0.000 0.568 72 T N -2.211 112.445 114.554 0.170 0.000 2.828 72 T HA 0.512 4.861 4.350 -0.001 0.000 0.290 72 T C -0.473 174.263 174.700 0.059 0.000 1.019 72 T CA 0.712 62.887 62.100 0.125 0.000 1.031 72 T CB 1.927 70.820 68.868 0.043 0.000 1.001 72 T HN 1.740 nan 8.240 nan 0.000 0.531 73 Y N 0.680 120.814 120.300 -0.277 0.000 2.361 73 Y HA 0.551 5.100 4.550 -0.001 0.000 0.328 73 Y C -1.624 174.155 175.900 -0.201 0.000 1.044 73 Y CA -1.346 56.497 58.100 -0.428 0.000 1.085 73 Y CB 1.381 39.083 38.460 -1.264 0.000 1.194 73 Y HN 0.697 nan 8.280 nan 0.000 0.438 74 V N 7.845 127.345 119.914 -0.691 0.000 2.555 74 V HA 0.644 4.764 4.120 -0.001 0.000 0.302 74 V C -0.910 174.797 176.094 -0.645 0.000 1.038 74 V CA -0.736 61.218 62.300 -0.577 0.000 0.887 74 V CB 1.433 33.070 31.823 -0.309 0.000 0.991 74 V HN 0.616 nan 8.190 nan 0.000 0.434 75 F N 0.225 119.844 119.950 -0.551 0.000 2.645 75 F HA 0.692 5.219 4.527 -0.001 0.000 0.310 75 F C -0.155 175.530 175.800 -0.190 0.000 1.102 75 F CA -1.001 56.778 58.000 -0.369 0.000 0.952 75 F CB 1.032 39.853 39.000 -0.299 0.000 1.326 75 F HN 0.281 nan 8.300 nan 0.000 0.456 76 T N 2.339 116.928 114.554 0.058 0.000 2.888 76 T HA 0.040 4.390 4.350 -0.001 0.000 0.301 76 T C 0.138 174.873 174.700 0.058 0.000 1.001 76 T CA -0.099 61.993 62.100 -0.013 0.000 1.147 76 T CB -0.110 68.756 68.868 -0.004 0.000 0.931 76 T HN 0.640 nan 8.240 nan 0.000 0.541 77 N N 2.660 121.321 118.700 -0.065 0.000 2.412 77 N HA -0.075 4.664 4.740 -0.001 0.000 0.258 77 N C 0.713 176.253 175.510 0.049 0.000 1.236 77 N CA 0.018 53.075 53.050 0.013 0.000 0.882 77 N CB 0.671 39.147 38.487 -0.019 0.000 1.066 77 N HN 0.498 nan 8.380 nan 0.000 0.465 78 D N 2.375 122.838 120.400 0.105 0.000 2.310 78 D HA -0.107 4.533 4.640 -0.001 0.000 0.212 78 D C -0.129 175.812 176.300 -0.599 0.000 0.965 78 D CA 1.202 55.062 54.000 -0.233 0.000 0.879 78 D CB 0.075 40.681 40.800 -0.323 0.000 0.921 78 D HN 0.462 nan 8.370 nan 0.000 0.510 79 F N 0.286 120.224 119.950 -0.019 0.000 2.577 79 F HA 0.413 4.939 4.527 -0.001 0.000 0.342 79 F C 0.308 176.056 175.800 -0.086 0.000 1.479 79 F CA -1.137 56.839 58.000 -0.041 0.000 1.110 79 F CB 0.243 39.232 39.000 -0.018 0.000 1.306 79 F HN -0.270 nan 8.300 nan 0.000 0.554 80 A N 0.502 123.300 122.820 -0.036 0.000 2.540 80 A HA 0.441 4.760 4.320 -0.001 0.000 0.239 80 A C 1.435 178.885 177.584 -0.224 0.000 1.061 80 A CA 0.637 52.574 52.037 -0.167 0.000 0.758 80 A CB 0.354 19.246 19.000 -0.179 0.000 0.991 80 A HN 0.743 nan 8.150 nan 0.000 0.502 81 A N 2.442 124.982 122.820 -0.468 0.000 2.119 81 A HA 0.429 4.748 4.320 -0.001 0.000 0.216 81 A C 0.626 178.030 177.584 -0.301 0.000 1.152 81 A CA 0.759 52.538 52.037 -0.429 0.000 0.708 81 A CB -0.240 18.281 19.000 -0.798 0.000 0.805 81 A HN 0.727 nan 8.150 nan 0.000 0.460 82 L N -1.361 119.671 121.223 -0.319 0.000 2.424 82 L HA 0.644 4.983 4.340 -0.001 0.000 0.258 82 L C -1.125 175.659 176.870 -0.144 0.000 0.995 82 L CA -0.728 54.009 54.840 -0.172 0.000 0.821 82 L CB 2.203 44.177 42.059 -0.142 0.000 1.383 82 L HN 0.123 nan 8.230 nan 0.000 0.410 83 M N -0.304 119.256 119.600 -0.066 0.000 2.591 83 M HA 0.327 4.807 4.480 -0.001 0.000 0.306 83 M C 0.866 177.181 176.300 0.024 0.000 1.190 83 M CA -0.374 54.905 55.300 -0.034 0.000 0.889 83 M CB 2.187 34.769 32.600 -0.030 0.000 1.728 83 M HN 0.580 nan 8.290 nan 0.000 0.458 84 S N -0.515 115.219 115.700 0.057 0.000 2.402 84 S HA -0.124 4.346 4.470 -0.001 0.000 0.229 84 S C 0.776 175.435 174.600 0.098 0.000 1.021 84 S CA 1.470 59.750 58.200 0.134 0.000 0.974 84 S CB -0.606 62.670 63.200 0.126 0.000 0.800 84 S HN 0.842 nan 8.310 nan 0.000 0.484 85 D N 0.445 120.877 120.400 0.053 0.000 2.424 85 D HA 0.154 4.793 4.640 -0.001 0.000 0.220 85 D C -0.253 176.065 176.300 0.030 0.000 1.150 85 D CA -0.269 53.753 54.000 0.036 0.000 0.831 85 D CB -0.786 40.025 40.800 0.018 0.000 0.981 85 D HN 0.075 nan 8.370 nan 0.000 0.500 86 T N 3.296 117.871 114.554 0.035 0.000 2.905 86 T HA 0.110 4.460 4.350 -0.001 0.000 0.299 86 T C -2.223 172.491 174.700 0.024 0.000 1.024 86 T CA -0.537 61.577 62.100 0.024 0.000 1.151 86 T CB 0.560 69.443 68.868 0.026 0.000 0.987 86 T HN 0.154 nan 8.240 nan 0.000 0.535 87 P HA 0.167 nan 4.420 nan 0.000 0.268 87 P C -0.188 177.117 177.300 0.009 0.000 1.205 87 P CA -0.404 62.702 63.100 0.009 0.000 0.771 87 P CB 0.413 32.114 31.700 0.002 0.000 0.858 88 D N 0.352 120.757 120.400 0.009 0.000 2.419 88 D HA 0.229 4.869 4.640 -0.001 0.000 0.236 88 D C 0.653 176.949 176.300 -0.008 0.000 1.165 88 D CA 0.460 54.463 54.000 0.005 0.000 0.882 88 D CB 0.301 41.103 40.800 0.004 0.000 1.201 88 D HN 0.363 nan 8.370 nan 0.000 0.443 89 A N 2.060 124.870 122.820 -0.018 0.000 2.242 89 A HA 0.600 4.920 4.320 -0.001 0.000 0.304 89 A C -2.297 175.268 177.584 -0.033 0.000 1.100 89 A CA -1.118 50.902 52.037 -0.028 0.000 0.860 89 A CB 0.203 19.179 19.000 -0.040 0.000 1.168 89 A HN 0.428 nan 8.150 nan 0.000 0.503 90 P HA 0.373 nan 4.420 nan 0.000 0.287 90 P C -1.011 176.251 177.300 -0.063 0.000 1.307 90 P CA -0.083 62.991 63.100 -0.042 0.000 0.777 90 P CB 0.816 32.496 31.700 -0.035 0.000 0.883 91 E N 1.650 121.804 120.200 -0.078 0.000 2.152 91 E HA 0.392 4.742 4.350 -0.001 0.000 0.285 91 E C 0.226 176.718 176.600 -0.180 0.000 1.043 91 E CA 0.089 56.414 56.400 -0.126 0.000 0.839 91 E CB 0.519 30.148 29.700 -0.120 0.000 1.069 91 E HN 0.423 nan 8.360 nan 0.000 0.399 92 S N 2.914 118.484 115.700 -0.217 0.000 2.704 92 S HA 0.434 4.903 4.470 -0.001 0.000 0.296 92 S C -0.316 174.086 174.600 -0.329 0.000 1.138 92 S CA -0.725 57.340 58.200 -0.225 0.000 0.875 92 S CB 0.980 64.121 63.200 -0.097 0.000 1.151 92 S HN 0.568 nan 8.310 nan 0.000 0.500 93 H N 0.544 119.611 119.070 -0.005 0.000 2.467 93 H HA 0.376 4.931 4.556 -0.001 0.000 0.275 93 H C -0.801 174.524 175.328 -0.006 0.000 1.131 93 H CA -0.347 55.698 56.048 -0.005 0.000 0.989 93 H CB -0.323 29.438 29.762 -0.002 0.000 1.696 93 H HN 0.716 nan 8.280 nan 0.000 0.574 94 D N 2.436 122.875 120.400 0.064 0.000 2.424 94 D HA 0.005 4.644 4.640 -0.001 0.000 0.244 94 D C -1.113 175.212 176.300 0.042 0.000 1.134 94 D CA -1.257 52.769 54.000 0.044 0.000 0.881 94 D CB 1.580 42.388 40.800 0.014 0.000 1.191 94 D HN 0.112 nan 8.370 nan 0.000 0.445 95 P HA -0.010 nan 4.420 nan 0.000 0.241 95 P C 0.756 178.064 177.300 0.013 0.000 1.191 95 P CA 0.710 63.824 63.100 0.024 0.000 0.771 95 P CB 0.413 32.124 31.700 0.018 0.000 0.929 96 L N -2.116 119.113 121.223 0.010 0.000 2.586 96 L HA 0.332 4.672 4.340 -0.001 0.000 0.204 96 L C 1.121 177.991 176.870 -0.001 0.000 1.053 96 L CA 0.418 55.260 54.840 0.003 0.000 0.856 96 L CB -0.042 42.018 42.059 0.002 0.000 1.192 96 L HN -0.183 nan 8.230 nan 0.000 0.484 97 M N 1.212 120.811 119.600 -0.002 0.000 2.067 97 M HA 0.403 4.883 4.480 -0.001 0.000 0.286 97 M C -0.870 175.423 176.300 -0.013 0.000 0.922 97 M CA -0.146 55.150 55.300 -0.008 0.000 0.937 97 M CB 2.122 34.717 32.600 -0.008 0.000 1.550 97 M HN 0.087 nan 8.290 nan 0.000 0.433 98 R N 1.702 122.191 120.500 -0.018 0.000 2.739 98 R HA 0.937 5.277 4.340 -0.001 0.000 0.271 98 R C -1.300 174.976 176.300 -0.040 0.000 1.010 98 R CA -0.866 55.217 56.100 -0.030 0.000 0.897 98 R CB 1.620 31.903 30.300 -0.030 0.000 1.236 98 R HN 0.844 nan 8.270 nan 0.000 0.466 99 C N -0.601 118.668 119.300 -0.052 0.000 3.108 99 C HA 0.745 5.204 4.460 -0.001 0.000 0.321 99 C C -1.008 173.935 174.990 -0.077 0.000 1.357 99 C CA -0.562 58.418 59.018 -0.063 0.000 1.562 99 C CB 1.892 29.599 27.740 -0.055 0.000 2.003 99 C HN 0.956 nan 8.230 nan 0.000 0.460 100 Q N 0.727 120.469 119.800 -0.096 0.000 2.456 100 Q HA 0.510 4.850 4.340 -0.001 0.000 0.284 100 Q C -0.679 175.253 176.000 -0.113 0.000 1.061 100 Q CA -0.435 55.306 55.803 -0.104 0.000 0.799 100 Q CB 2.610 31.271 28.738 -0.129 0.000 1.445 100 Q HN 0.872 nan 8.270 nan 0.000 0.411 101 S N 0.555 116.208 115.700 -0.077 0.000 2.576 101 S HA 0.449 4.918 4.470 -0.001 0.000 0.272 101 S C -0.540 174.015 174.600 -0.075 0.000 1.352 101 S CA -0.297 57.875 58.200 -0.046 0.000 1.021 101 S CB 0.620 63.823 63.200 0.006 0.000 0.887 101 S HN 0.587 nan 8.310 nan 0.000 0.542 102 A N 2.758 125.572 122.820 -0.010 0.000 2.599 102 A HA 0.571 4.890 4.320 -0.001 0.000 0.281 102 A C -0.290 177.393 177.584 0.165 0.000 1.137 102 A CA -0.741 51.333 52.037 0.062 0.000 0.767 102 A CB 0.784 19.755 19.000 -0.048 0.000 1.266 102 A HN 0.730 nan 8.150 nan 0.000 0.420 103 R N 0.606 121.259 120.500 0.256 0.000 2.873 103 R HA 0.882 5.221 4.340 -0.001 0.000 0.264 103 R C 0.483 176.862 176.300 0.132 0.000 1.026 103 R CA 0.151 56.368 56.100 0.194 0.000 1.002 103 R CB 2.255 32.689 30.300 0.224 0.000 1.174 103 R HN 1.308 nan 8.270 nan 0.000 0.488 104 G N -0.438 108.346 108.800 -0.027 0.000 2.356 104 G HA2 0.174 4.133 3.960 -0.001 0.000 0.266 104 G HA3 0.174 4.133 3.960 -0.001 0.000 0.266 104 G C -1.293 173.386 174.900 -0.368 0.000 1.312 104 G CA -0.118 44.662 45.100 -0.533 0.000 0.922 104 G HN 0.610 nan 8.290 nan 0.000 0.480 105 T N -1.410 112.878 114.554 -0.443 0.000 2.762 105 T HA 0.720 5.070 4.350 -0.001 0.000 0.301 105 T C -1.514 173.013 174.700 -0.290 0.000 1.299 105 T CA 0.412 62.346 62.100 -0.277 0.000 1.005 105 T CB 1.505 70.278 68.868 -0.159 0.000 1.377 105 T HN 1.277 nan 8.240 nan 0.000 0.504 106 S N 0.942 116.479 115.700 -0.271 0.000 2.619 106 S HA 0.646 5.115 4.470 -0.001 0.000 0.280 106 S C -1.065 173.456 174.600 -0.132 0.000 1.150 106 S CA -0.819 57.212 58.200 -0.282 0.000 0.978 106 S CB 1.314 64.122 63.200 -0.654 0.000 1.041 106 S HN 0.644 nan 8.310 nan 0.000 0.485 107 R N 1.127 121.598 120.500 -0.048 0.000 2.803 107 R HA 0.745 5.084 4.340 -0.001 0.000 0.276 107 R C -1.240 174.894 176.300 -0.277 0.000 0.978 107 R CA -0.949 55.042 56.100 -0.181 0.000 0.939 107 R CB 1.550 31.741 30.300 -0.182 0.000 1.179 107 R HN 0.351 nan 8.270 nan 0.000 0.472 108 V N 3.272 122.827 119.914 -0.598 0.000 2.427 108 V HA 0.393 4.512 4.120 -0.001 0.000 0.286 108 V C -0.121 175.564 176.094 -0.681 0.000 1.034 108 V CA -0.633 61.224 62.300 -0.738 0.000 0.893 108 V CB 1.630 32.730 31.823 -1.206 0.000 0.982 108 V HN 0.616 nan 8.190 nan 0.000 0.452 109 I N 5.075 125.381 120.570 -0.440 0.000 2.382 109 I HA 0.435 4.604 4.170 -0.001 0.000 0.286 109 I C -0.591 175.320 176.117 -0.344 0.000 1.002 109 I CA -0.219 60.892 61.300 -0.317 0.000 1.135 109 I CB 0.821 38.750 38.000 -0.119 0.000 1.288 109 I HN 0.598 nan 8.210 nan 0.000 0.448 110 C N 7.707 126.887 119.300 -0.201 0.000 2.325 110 C HA 0.263 4.722 4.460 -0.001 0.000 0.347 110 C C 1.441 176.484 174.990 0.088 0.000 1.263 110 C CA -0.571 58.408 59.018 -0.065 0.000 1.806 110 C CB 0.042 27.805 27.740 0.037 0.000 2.405 110 C HN 0.797 nan 8.230 nan 0.000 0.537 111 F N 2.194 122.231 119.950 0.145 0.000 2.126 111 F HA -0.021 4.506 4.527 -0.001 0.000 0.299 111 F C 1.705 177.580 175.800 0.125 0.000 1.096 111 F CA 1.584 59.630 58.000 0.078 0.000 1.255 111 F CB -0.523 38.514 39.000 0.062 0.000 0.997 111 F HN 0.706 nan 8.300 nan 0.000 0.479 112 S N -2.442 113.531 115.700 0.454 0.000 2.615 112 S HA 0.355 4.824 4.470 -0.001 0.000 0.268 112 S C -2.597 172.343 174.600 0.566 0.000 1.146 112 S CA -0.940 57.515 58.200 0.425 0.000 0.818 112 S CB 1.367 64.708 63.200 0.235 0.000 1.111 112 S HN -0.254 nan 8.310 nan 0.000 0.465 113 P HA 0.048 nan 4.420 nan 0.000 0.222 113 P C -0.128 177.295 177.300 0.204 0.000 1.147 113 P CA 0.948 64.163 63.100 0.191 0.000 0.790 113 P CB -0.271 31.375 31.700 -0.091 0.000 0.780 114 D N -0.676 119.798 120.400 0.123 0.000 2.383 114 D HA -0.049 4.590 4.640 -0.001 0.000 0.245 114 D C 1.015 177.238 176.300 -0.130 0.000 1.263 114 D CA -0.029 53.991 54.000 0.033 0.000 0.936 114 D CB -0.107 40.704 40.800 0.019 0.000 1.053 114 D HN 0.168 nan 8.370 nan 0.000 0.507 115 H N 1.800 120.725 119.070 -0.241 0.000 2.518 115 H HA -0.139 4.416 4.556 -0.001 0.000 0.292 115 H C 1.653 176.838 175.328 -0.238 0.000 1.068 115 H CA 2.082 57.872 56.048 -0.429 0.000 1.275 115 H CB 0.632 30.321 29.762 -0.121 0.000 1.375 115 H HN 0.308 nan 8.280 nan 0.000 0.563 116 S N -1.341 114.321 115.700 -0.063 0.000 2.497 116 S HA 0.124 4.593 4.470 -0.001 0.000 0.218 116 S C 0.667 175.221 174.600 -0.075 0.000 1.023 116 S CA -0.488 57.685 58.200 -0.045 0.000 0.913 116 S CB 0.354 63.565 63.200 0.018 0.000 0.800 116 S HN 0.152 nan 8.310 nan 0.000 0.505 117 K N 4.039 124.392 120.400 -0.078 0.000 2.273 117 K HA 0.228 4.547 4.320 -0.001 0.000 0.287 117 K C 0.308 176.877 176.600 -0.052 0.000 1.089 117 K CA -0.077 56.166 56.287 -0.073 0.000 0.909 117 K CB 0.803 33.268 32.500 -0.059 0.000 1.123 117 K HN 0.551 nan 8.250 nan 0.000 0.473 118 T N -0.437 114.081 114.554 -0.060 0.000 2.698 118 T HA 0.092 4.441 4.350 -0.001 0.000 0.295 118 T C 1.719 176.402 174.700 -0.028 0.000 1.007 118 T CA -0.644 61.455 62.100 -0.001 0.000 0.980 118 T CB 0.548 69.427 68.868 0.018 0.000 1.036 118 T HN 0.385 nan 8.240 nan 0.000 0.526 119 L N 1.309 122.536 121.223 0.007 0.000 1.956 119 L HA -0.046 4.293 4.340 -0.001 0.000 0.216 119 L C 0.003 176.833 176.870 -0.067 0.000 1.073 119 L CA 1.822 56.624 54.840 -0.062 0.000 0.762 119 L CB -1.652 40.420 42.059 0.021 0.000 0.889 119 L HN 0.637 nan 8.230 nan 0.000 0.433 120 P HA -0.183 nan 4.420 nan 0.000 0.221 120 P C 0.755 177.933 177.300 -0.205 0.000 1.145 120 P CA 1.465 64.526 63.100 -0.066 0.000 0.795 120 P CB -0.091 31.637 31.700 0.047 0.000 0.775 121 E N -0.856 119.174 120.200 -0.283 0.000 2.478 121 E HA 0.115 4.464 4.350 -0.001 0.000 0.194 121 E C 0.738 177.241 176.600 -0.160 0.000 1.045 121 E CA -0.145 56.078 56.400 -0.295 0.000 0.868 121 E CB -0.068 29.434 29.700 -0.330 0.000 0.885 121 E HN 0.318 nan 8.360 nan 0.000 0.505 122 L N 1.747 122.894 121.223 -0.126 0.000 2.379 122 L HA 0.192 4.531 4.340 -0.001 0.000 0.269 122 L C 0.776 177.595 176.870 -0.085 0.000 1.084 122 L CA -0.825 53.958 54.840 -0.095 0.000 0.802 122 L CB 1.218 43.214 42.059 -0.104 0.000 1.175 122 L HN 0.048 nan 8.230 nan 0.000 0.448 123 S N 0.950 116.610 115.700 -0.066 0.000 2.584 123 S HA 0.078 4.548 4.470 -0.001 0.000 0.270 123 S C 1.058 175.620 174.600 -0.063 0.000 1.346 123 S CA -0.802 57.365 58.200 -0.056 0.000 1.018 123 S CB 1.353 64.529 63.200 -0.041 0.000 0.899 123 S HN 0.364 nan 8.310 nan 0.000 0.542 124 V N 2.449 122.331 119.914 -0.053 0.000 2.469 124 V HA -0.168 3.952 4.120 -0.001 0.000 0.251 124 V C 2.858 178.917 176.094 -0.058 0.000 1.064 124 V CA 2.298 64.565 62.300 -0.055 0.000 1.066 124 V CB -1.706 30.096 31.823 -0.035 0.000 0.667 124 V HN 1.013 nan 8.190 nan 0.000 0.461 125 A N -0.107 122.685 122.820 -0.046 0.000 1.877 125 A HA -0.127 4.192 4.320 -0.001 0.000 0.216 125 A C 2.440 179.989 177.584 -0.057 0.000 1.186 125 A CA 2.095 54.107 52.037 -0.042 0.000 0.620 125 A CB -0.813 18.170 19.000 -0.028 0.000 0.822 125 A HN 0.569 nan 8.150 nan 0.000 0.443 126 A N -0.272 122.511 122.820 -0.061 0.000 1.902 126 A HA -0.035 4.284 4.320 -0.001 0.000 0.217 126 A C 2.151 179.660 177.584 -0.125 0.000 1.181 126 A CA 1.477 53.472 52.037 -0.069 0.000 0.623 126 A CB -0.670 18.298 19.000 -0.054 0.000 0.818 126 A HN 0.472 nan 8.150 nan 0.000 0.443 127 L N -0.435 120.701 121.223 -0.146 0.000 2.127 127 L HA -0.174 4.165 4.340 -0.001 0.000 0.211 127 L C 2.668 179.396 176.870 -0.238 0.000 1.089 127 L CA 1.674 56.384 54.840 -0.217 0.000 0.757 127 L CB -0.845 41.112 42.059 -0.170 0.000 0.899 127 L HN 0.376 nan 8.230 nan 0.000 0.434 128 T N -1.212 113.249 114.554 -0.156 0.000 2.821 128 T HA -0.153 4.197 4.350 -0.001 0.000 0.267 128 T C 1.738 176.346 174.700 -0.154 0.000 1.046 128 T CA 0.973 62.993 62.100 -0.133 0.000 1.139 128 T CB -0.091 68.734 68.868 -0.073 0.000 0.871 128 T HN 0.364 nan 8.240 nan 0.000 0.454 129 E N 0.662 120.779 120.200 -0.139 0.000 2.077 129 E HA -0.084 4.266 4.350 -0.001 0.000 0.193 129 E C 2.198 178.676 176.600 -0.204 0.000 0.989 129 E CA 0.926 57.254 56.400 -0.121 0.000 0.800 129 E CB -0.268 29.389 29.700 -0.072 0.000 0.746 129 E HN 0.504 nan 8.360 nan 0.000 0.452 130 I N 0.625 121.005 120.570 -0.317 0.000 2.179 130 I HA -0.258 3.912 4.170 -0.001 0.000 0.242 130 I C 2.417 178.028 176.117 -0.844 0.000 1.088 130 I CA 0.845 61.802 61.300 -0.572 0.000 1.357 130 I CB -0.287 37.284 38.000 -0.715 0.000 1.051 130 I HN -0.013 nan 8.210 nan 0.000 0.409 131 V N 0.842 120.374 119.914 -0.637 0.000 2.358 131 V HA -0.266 3.853 4.120 -0.001 0.000 0.246 131 V C 2.435 178.431 176.094 -0.163 0.000 1.047 131 V CA 1.752 63.823 62.300 -0.382 0.000 1.035 131 V CB -0.659 31.063 31.823 -0.168 0.000 0.658 131 V HN 0.370 nan 8.190 nan 0.000 0.452 132 K N -0.166 120.143 120.400 -0.152 0.000 2.063 132 K HA -0.175 4.144 4.320 -0.001 0.000 0.208 132 K C 2.226 178.791 176.600 -0.058 0.000 1.048 132 K CA 2.007 58.247 56.287 -0.078 0.000 0.928 132 K CB -0.447 32.011 32.500 -0.071 0.000 0.713 132 K HN 0.482 nan 8.250 nan 0.000 0.442 133 T N 0.000 114.492 114.554 -0.104 0.000 2.746 133 T HA -0.154 4.195 4.350 -0.001 0.000 0.267 133 T C 1.282 176.017 174.700 0.059 0.000 1.039 133 T CA 1.045 63.113 62.100 -0.054 0.000 1.142 133 T CB -0.184 68.633 68.868 -0.084 0.000 0.866 133 T HN 0.314 nan 8.240 nan 0.000 0.444 134 W N 2.060 123.318 121.300 -0.069 0.000 2.374 134 W HA 0.002 4.662 4.660 -0.001 0.000 0.288 134 W C 2.341 178.775 176.519 -0.141 0.000 1.218 134 W CA 0.215 57.493 57.345 -0.111 0.000 1.245 134 W CB -0.982 28.364 29.460 -0.190 0.000 1.126 134 W HN 0.450 nan 8.180 nan 0.000 0.545 135 Q N -0.177 119.692 119.800 0.116 0.000 2.020 135 Q HA -0.157 4.182 4.340 -0.001 0.000 0.198 135 Q C 2.107 178.114 176.000 0.013 0.000 0.974 135 Q CA 1.459 57.278 55.803 0.026 0.000 0.829 135 Q CB -0.351 28.387 28.738 0.000 0.000 0.894 135 Q HN 0.288 nan 8.270 nan 0.000 0.433 136 E N 0.224 120.429 120.200 0.009 0.000 2.070 136 E HA -0.238 4.111 4.350 -0.001 0.000 0.197 136 E C 2.199 178.789 176.600 -0.017 0.000 1.004 136 E CA 1.055 57.449 56.400 -0.009 0.000 0.805 136 E CB 0.040 29.733 29.700 -0.012 0.000 0.744 136 E HN 0.303 nan 8.360 nan 0.000 0.451 137 Q N -0.084 119.717 119.800 0.001 0.000 2.061 137 Q HA -0.134 4.206 4.340 -0.001 0.000 0.204 137 Q C 2.356 178.329 176.000 -0.044 0.000 0.984 137 Q CA 1.614 57.409 55.803 -0.014 0.000 0.846 137 Q CB -0.635 28.114 28.738 0.019 0.000 0.902 137 Q HN 0.309 nan 8.270 nan 0.000 0.421 138 T N 1.478 116.014 114.554 -0.030 0.000 2.708 138 T HA -0.122 4.227 4.350 -0.001 0.000 0.266 138 T C 1.908 176.549 174.700 -0.100 0.000 1.037 138 T CA 1.554 63.627 62.100 -0.046 0.000 1.146 138 T CB -0.282 68.579 68.868 -0.011 0.000 0.865 138 T HN 0.426 nan 8.240 nan 0.000 0.435 139 A N 1.297 124.083 122.820 -0.056 0.000 1.873 139 A HA -0.119 4.200 4.320 -0.001 0.000 0.215 139 A C 2.226 179.682 177.584 -0.213 0.000 1.186 139 A CA 1.885 53.865 52.037 -0.094 0.000 0.616 139 A CB -0.666 18.316 19.000 -0.030 0.000 0.823 139 A HN 0.630 nan 8.150 nan 0.000 0.442 140 E N 0.060 120.174 120.200 -0.143 0.000 2.021 140 E HA -0.217 4.132 4.350 -0.001 0.000 0.200 140 E C 1.921 178.419 176.600 -0.171 0.000 1.015 140 E CA 1.617 57.939 56.400 -0.129 0.000 0.824 140 E CB -0.314 29.340 29.700 -0.076 0.000 0.762 140 E HN 0.582 nan 8.360 nan 0.000 0.454 141 L N 0.190 121.323 121.223 -0.150 0.000 2.131 141 L HA -0.086 4.253 4.340 -0.001 0.000 0.210 141 L C 2.583 179.303 176.870 -0.250 0.000 1.092 141 L CA 0.955 55.745 54.840 -0.084 0.000 0.759 141 L CB -0.505 41.544 42.059 -0.017 0.000 0.903 141 L HN 0.338 nan 8.230 nan 0.000 0.435 142 G N -0.373 108.029 108.800 -0.663 0.000 2.509 142 G HA2 -0.178 3.781 3.960 -0.001 0.000 0.218 142 G HA3 -0.178 3.781 3.960 -0.001 0.000 0.218 142 G C 1.662 176.023 174.900 -0.898 0.000 1.124 142 G CA 0.148 44.356 45.100 -1.487 0.000 0.776 142 G HN 0.298 nan 8.290 nan 0.000 0.547 143 K N -0.282 119.808 120.400 -0.516 0.000 2.147 143 K HA -0.041 4.279 4.320 -0.001 0.000 0.205 143 K C 2.274 178.710 176.600 -0.274 0.000 1.049 143 K CA 1.543 57.647 56.287 -0.305 0.000 0.936 143 K CB 0.016 32.386 32.500 -0.217 0.000 0.722 143 K HN 0.247 nan 8.250 nan 0.000 0.446 144 T N -1.014 113.324 114.554 -0.359 0.000 3.018 144 T HA 0.084 4.433 4.350 -0.001 0.000 0.246 144 T C -0.304 174.022 174.700 -0.624 0.000 1.026 144 T CA 0.339 62.117 62.100 -0.537 0.000 1.081 144 T CB 0.168 68.534 68.868 -0.838 0.000 0.970 144 T HN -0.038 nan 8.240 nan 0.000 0.475 145 Y N 1.168 121.400 120.300 -0.113 0.000 2.393 145 Y HA 0.384 4.933 4.550 -0.001 0.000 0.341 145 Y C -1.985 173.910 175.900 -0.008 0.000 0.988 145 Y CA -2.917 55.154 58.100 -0.047 0.000 1.078 145 Y CB 1.421 39.849 38.460 -0.054 0.000 1.203 145 Y HN -0.132 nan 8.280 nan 0.000 0.453 146 P HA -0.130 nan 4.420 nan 0.000 0.225 146 P C -0.064 177.457 177.300 0.369 0.000 1.156 146 P CA 1.351 64.624 63.100 0.288 0.000 0.787 146 P CB 0.694 32.543 31.700 0.247 0.000 0.802 147 W N 1.199 122.548 121.300 0.083 0.000 2.424 147 W HA 0.409 5.068 4.660 -0.001 0.000 0.318 147 W C -1.746 174.781 176.519 0.013 0.000 1.016 147 W CA -0.535 56.814 57.345 0.005 0.000 1.268 147 W CB 1.872 31.269 29.460 -0.105 0.000 1.297 147 W HN -0.469 nan 8.180 nan 0.000 0.428 148 V N 5.864 125.398 119.914 -0.633 0.000 2.370 148 V HA 0.147 4.267 4.120 -0.001 0.000 0.283 148 V C -0.212 175.529 176.094 -0.589 0.000 1.023 148 V CA -0.516 61.532 62.300 -0.420 0.000 0.857 148 V CB 1.549 33.247 31.823 -0.208 0.000 0.985 148 V HN 0.434 nan 8.190 nan 0.000 0.443 149 Q N 4.192 123.898 119.800 -0.156 0.000 2.462 149 Q HA 0.459 4.798 4.340 -0.001 0.000 0.247 149 Q C -0.976 175.114 176.000 0.151 0.000 1.044 149 Q CA -0.136 55.707 55.803 0.067 0.000 0.803 149 Q CB 1.486 30.409 28.738 0.309 0.000 1.190 149 Q HN 0.611 nan 8.270 nan 0.000 0.507 150 V N 6.225 126.162 119.914 0.038 0.000 2.583 150 V HA 0.566 4.686 4.120 -0.001 0.000 0.287 150 V C -0.169 175.968 176.094 0.072 0.000 1.051 150 V CA 0.042 62.320 62.300 -0.036 0.000 1.010 150 V CB -0.065 31.597 31.823 -0.268 0.000 0.988 150 V HN 0.710 nan 8.190 nan 0.000 0.478 151 F N 1.899 121.766 119.950 -0.139 0.000 2.831 151 F HA 0.834 5.360 4.527 -0.001 0.000 0.318 151 F C -0.902 174.877 175.800 -0.034 0.000 1.174 151 F CA -1.221 56.688 58.000 -0.151 0.000 0.918 151 F CB 1.858 40.739 39.000 -0.198 0.000 1.364 151 F HN 0.463 nan 8.300 nan 0.000 0.475 152 E N 0.947 121.213 120.200 0.109 0.000 2.335 152 E HA 0.360 4.709 4.350 -0.001 0.000 0.280 152 E C -2.101 174.593 176.600 0.156 0.000 0.918 152 E CA -0.893 55.564 56.400 0.096 0.000 0.765 152 E CB 1.749 31.650 29.700 0.335 0.000 1.218 152 E HN 0.723 nan 8.360 nan 0.000 0.425 153 N N 3.740 122.473 118.700 0.054 0.000 2.443 153 N HA 0.249 4.988 4.740 -0.001 0.000 0.269 153 N C -1.262 174.191 175.510 -0.095 0.000 0.985 153 N CA -0.501 52.551 53.050 0.003 0.000 0.921 153 N CB 1.867 40.379 38.487 0.041 0.000 1.195 153 N HN 0.361 nan 8.380 nan 0.000 0.492 154 K N 1.611 121.868 120.400 -0.237 0.000 2.376 154 K HA 0.584 4.904 4.320 -0.001 0.000 0.257 154 K C -0.241 176.205 176.600 -0.256 0.000 0.939 154 K CA -0.309 55.796 56.287 -0.303 0.000 0.809 154 K CB 1.034 33.161 32.500 -0.622 0.000 1.121 154 K HN 0.663 nan 8.250 nan 0.000 0.425 155 G N 2.179 110.886 108.800 -0.154 0.000 2.721 155 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.686 155 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.686 155 G C 0.492 175.337 174.900 -0.091 0.000 1.236 155 G CA -0.323 44.707 45.100 -0.118 0.000 0.786 155 G HN 0.750 nan 8.290 nan 0.000 0.616 156 A N 1.070 123.854 122.820 -0.060 0.000 1.978 156 A HA 0.247 4.567 4.320 -0.001 0.000 0.220 156 A C 2.880 180.431 177.584 -0.055 0.000 1.170 156 A CA 3.071 55.084 52.037 -0.040 0.000 0.636 156 A CB -0.635 18.353 19.000 -0.020 0.000 0.810 156 A HN 2.526 nan 8.150 nan 0.000 0.448 157 A N -1.761 121.008 122.820 -0.085 0.000 2.121 157 A HA 0.070 4.389 4.320 -0.001 0.000 0.218 157 A C 1.617 179.120 177.584 -0.134 0.000 1.154 157 A CA 1.335 53.306 52.037 -0.110 0.000 0.679 157 A CB -0.264 18.645 19.000 -0.152 0.000 0.795 157 A HN 0.378 nan 8.150 nan 0.000 0.458 158 M N -0.705 118.815 119.600 -0.133 0.000 2.549 158 M HA 0.213 4.693 4.480 -0.001 0.000 0.273 158 M C 1.158 177.409 176.300 -0.082 0.000 1.213 158 M CA 0.010 55.227 55.300 -0.138 0.000 0.976 158 M CB -0.840 31.656 32.600 -0.174 0.000 1.457 158 M HN 0.604 nan 8.290 nan 0.000 0.485 159 G N 1.986 110.754 108.800 -0.055 0.000 2.341 159 G HA2 -0.285 3.674 3.960 -0.001 0.000 0.292 159 G HA3 -0.285 3.674 3.960 -0.001 0.000 0.292 159 G C 0.426 175.323 174.900 -0.004 0.000 1.021 159 G CA 0.451 45.539 45.100 -0.020 0.000 0.905 159 G HN 0.741 nan 8.290 nan 0.000 0.508 160 C N -0.375 118.914 119.300 -0.018 0.000 2.604 160 C HA 0.813 5.272 4.460 -0.001 0.000 0.396 160 C C 1.709 176.708 174.990 0.014 0.000 1.282 160 C CA 0.308 59.324 59.018 -0.004 0.000 2.292 160 C CB 1.529 29.251 27.740 -0.031 0.000 2.633 160 C HN 1.231 nan 8.230 nan 0.000 0.620 161 S N 0.526 116.246 115.700 0.034 0.000 2.629 161 S HA 0.239 4.709 4.470 -0.001 0.000 0.236 161 S C -0.010 174.632 174.600 0.070 0.000 1.010 161 S CA -0.243 57.985 58.200 0.045 0.000 0.981 161 S CB -0.535 62.689 63.200 0.040 0.000 0.919 161 S HN 0.974 nan 8.310 nan 0.000 0.514 162 N N 0.900 119.639 118.700 0.065 0.000 2.405 162 N HA 0.390 5.130 4.740 -0.001 0.000 0.274 162 N C -2.844 172.694 175.510 0.048 0.000 1.170 162 N CA -1.208 51.894 53.050 0.086 0.000 0.848 162 N CB 2.153 40.726 38.487 0.144 0.000 1.629 162 N HN -0.152 nan 8.380 nan 0.000 0.481 163 P HA 0.089 nan 4.420 nan 0.000 0.226 163 P C -0.065 177.140 177.300 -0.158 0.000 1.161 163 P CA 0.609 63.689 63.100 -0.033 0.000 0.804 163 P CB 0.152 31.858 31.700 0.009 0.000 0.829 164 H N 1.693 120.621 119.070 -0.238 0.000 2.972 164 H HA 0.085 4.640 4.556 -0.001 0.000 0.343 164 H C -1.903 173.333 175.328 -0.153 0.000 1.054 164 H CA -0.929 54.938 56.048 -0.300 0.000 1.412 164 H CB 0.108 29.842 29.762 -0.047 0.000 1.385 164 H HN -0.060 nan 8.280 nan 0.000 0.600 165 P HA 0.205 nan 4.420 nan 0.000 0.271 165 P C -0.362 176.915 177.300 -0.038 0.000 1.233 165 P CA 0.363 63.493 63.100 0.050 0.000 0.764 165 P CB 1.052 32.811 31.700 0.099 0.000 0.825 166 G N 1.292 109.791 108.800 -0.501 0.000 2.322 166 G HA2 0.561 4.520 3.960 -0.001 0.000 0.295 166 G HA3 0.561 4.520 3.960 -0.001 0.000 0.295 166 G C -1.131 173.151 174.900 -1.030 0.000 1.369 166 G CA -0.078 44.137 45.100 -1.475 0.000 0.821 166 G HN 0.637 nan 8.290 nan 0.000 0.536 167 G N -1.794 106.482 108.800 -0.874 0.000 3.243 167 G HA2 0.736 4.695 3.960 -0.001 0.000 0.248 167 G HA3 0.736 4.695 3.960 -0.001 0.000 0.248 167 G C -1.136 173.492 174.900 -0.455 0.000 1.267 167 G CA -0.321 44.532 45.100 -0.411 0.000 0.906 167 G HN 0.670 nan 8.290 nan 0.000 0.592 168 Q N -1.326 118.089 119.800 -0.640 0.000 2.462 168 Q HA 0.559 4.898 4.340 -0.001 0.000 0.285 168 Q C -1.782 173.897 176.000 -0.535 0.000 1.035 168 Q CA -0.612 54.803 55.803 -0.647 0.000 0.799 168 Q CB 3.051 31.179 28.738 -1.016 0.000 1.452 168 Q HN 0.406 nan 8.270 nan 0.000 0.404 169 I N 0.790 121.288 120.570 -0.121 0.000 2.500 169 I HA 0.375 4.545 4.170 -0.001 0.000 0.286 169 I C -1.488 174.846 176.117 0.362 0.000 1.063 169 I CA -0.318 61.019 61.300 0.061 0.000 1.062 169 I CB 1.137 39.147 38.000 0.016 0.000 1.223 169 I HN 0.343 nan 8.210 nan 0.000 0.435 170 W N 5.059 126.434 121.300 0.125 0.000 2.529 170 W HA 0.811 5.471 4.660 -0.001 0.000 0.321 170 W C -0.036 176.457 176.519 -0.043 0.000 1.047 170 W CA -1.322 56.061 57.345 0.063 0.000 1.216 170 W CB 1.807 31.364 29.460 0.163 0.000 1.357 170 W HN 0.457 nan 8.180 nan 0.000 0.489 171 A N 3.560 126.379 122.820 -0.001 0.000 2.325 171 A HA 0.810 5.130 4.320 -0.001 0.000 0.333 171 A C -0.563 176.789 177.584 -0.386 0.000 1.155 171 A CA -0.714 51.180 52.037 -0.237 0.000 0.814 171 A CB 0.794 19.538 19.000 -0.426 0.000 1.206 171 A HN 0.746 nan 8.150 nan 0.000 0.482 172 N N -0.232 118.290 118.700 -0.296 0.000 2.242 172 N HA 0.340 5.080 4.740 -0.001 0.000 0.292 172 N C 0.369 175.824 175.510 -0.091 0.000 1.125 172 N CA -0.116 52.709 53.050 -0.375 0.000 0.783 172 N CB 2.021 39.940 38.487 -0.947 0.000 1.558 172 N HN 0.605 nan 8.380 nan 0.000 0.472 173 S N 0.026 115.800 115.700 0.124 0.000 2.603 173 S HA 0.088 4.558 4.470 -0.001 0.000 0.220 173 S C 0.098 174.902 174.600 0.339 0.000 0.967 173 S CA 0.220 58.633 58.200 0.354 0.000 0.920 173 S CB -0.636 62.801 63.200 0.395 0.000 0.773 173 S HN 0.528 nan 8.310 nan 0.000 0.529 174 F N -0.940 119.115 119.950 0.174 0.000 2.691 174 F HA 0.709 5.236 4.527 -0.001 0.000 0.334 174 F C -0.859 175.015 175.800 0.125 0.000 1.107 174 F CA -2.164 55.911 58.000 0.125 0.000 0.991 174 F CB 0.670 39.712 39.000 0.070 0.000 1.400 174 F HN -0.232 nan 8.300 nan 0.000 0.503 175 L N 3.489 124.815 121.223 0.171 0.000 2.259 175 L HA 0.396 4.736 4.340 -0.001 0.000 0.288 175 L C -2.172 174.685 176.870 -0.022 0.000 1.051 175 L CA -1.773 53.024 54.840 -0.072 0.000 0.824 175 L CB 0.879 42.919 42.059 -0.033 0.000 1.206 175 L HN 0.366 nan 8.230 nan 0.000 0.429 176 P HA 0.001 nan 4.420 nan 0.000 0.271 176 P C 0.387 177.623 177.300 -0.106 0.000 1.233 176 P CA -0.212 62.886 63.100 -0.004 0.000 0.795 176 P CB 0.721 32.358 31.700 -0.105 0.000 0.936 177 N N 0.924 119.604 118.700 -0.033 0.000 2.021 177 N HA -0.200 4.540 4.740 -0.001 0.000 0.198 177 N C 1.424 176.857 175.510 -0.128 0.000 1.041 177 N CA 1.575 54.587 53.050 -0.063 0.000 0.862 177 N CB -0.559 37.903 38.487 -0.041 0.000 1.048 177 N HN 0.515 nan 8.380 nan 0.000 0.427 178 E N 1.105 121.214 120.200 -0.152 0.000 2.097 178 E HA -0.137 4.213 4.350 -0.001 0.000 0.196 178 E C 1.984 178.407 176.600 -0.296 0.000 1.000 178 E CA 1.098 57.395 56.400 -0.172 0.000 0.804 178 E CB -0.526 29.125 29.700 -0.081 0.000 0.740 178 E HN 0.405 nan 8.360 nan 0.000 0.454 179 A N 1.717 124.209 122.820 -0.548 0.000 1.902 179 A HA -0.207 4.112 4.320 -0.001 0.000 0.217 179 A C 2.183 179.584 177.584 -0.306 0.000 1.181 179 A CA 1.650 53.216 52.037 -0.785 0.000 0.623 179 A CB -0.374 17.463 19.000 -1.938 0.000 0.818 179 A HN 0.177 nan 8.150 nan 0.000 0.443 180 E N 0.710 120.777 120.200 -0.221 0.000 2.072 180 E HA -0.226 4.123 4.350 -0.001 0.000 0.191 180 E C 2.304 178.879 176.600 -0.041 0.000 0.985 180 E CA 1.520 57.877 56.400 -0.072 0.000 0.801 180 E CB -0.226 29.449 29.700 -0.042 0.000 0.750 180 E HN 0.799 nan 8.360 nan 0.000 0.452 181 R N 0.340 120.795 120.500 -0.076 0.000 2.073 181 R HA -0.012 4.327 4.340 -0.001 0.000 0.229 181 R C 2.100 178.345 176.300 -0.091 0.000 1.120 181 R CA 1.226 57.280 56.100 -0.076 0.000 0.967 181 R CB -0.537 29.710 30.300 -0.088 0.000 0.862 181 R HN 0.062 nan 8.270 nan 0.000 0.436 182 E N 1.075 121.218 120.200 -0.096 0.000 2.077 182 E HA -0.224 4.125 4.350 -0.001 0.000 0.193 182 E C 1.484 177.963 176.600 -0.202 0.000 0.989 182 E CA 1.694 58.008 56.400 -0.143 0.000 0.800 182 E CB -0.162 29.498 29.700 -0.066 0.000 0.746 182 E HN 0.460 nan 8.360 nan 0.000 0.452 183 D N 0.607 121.016 120.400 0.015 0.000 2.097 183 D HA -0.182 4.457 4.640 -0.001 0.000 0.195 183 D C 2.079 178.400 176.300 0.034 0.000 0.989 183 D CA 1.190 55.282 54.000 0.152 0.000 0.827 183 D CB 0.061 41.128 40.800 0.445 0.000 0.966 183 D HN -0.043 nan 8.370 nan 0.000 0.456 184 R N -0.355 120.143 120.500 -0.003 0.000 2.066 184 R HA -0.048 4.291 4.340 -0.001 0.000 0.232 184 R C 2.430 178.691 176.300 -0.065 0.000 1.131 184 R CA 1.006 57.084 56.100 -0.038 0.000 0.955 184 R CB -0.258 30.027 30.300 -0.025 0.000 0.851 184 R HN 0.263 nan 8.270 nan 0.000 0.432 185 L N 0.401 121.578 121.223 -0.077 0.000 2.093 185 L HA -0.168 4.171 4.340 -0.001 0.000 0.208 185 L C 2.625 179.468 176.870 -0.045 0.000 1.085 185 L CA 1.386 56.186 54.840 -0.067 0.000 0.755 185 L CB -0.382 41.613 42.059 -0.107 0.000 0.904 185 L HN 0.322 nan 8.230 nan 0.000 0.435 186 Q N -0.244 119.490 119.800 -0.111 0.000 2.079 186 Q HA -0.223 4.116 4.340 -0.001 0.000 0.200 186 Q C 2.258 178.302 176.000 0.072 0.000 0.974 186 Q CA 1.249 57.012 55.803 -0.067 0.000 0.840 186 Q CB -0.055 28.527 28.738 -0.261 0.000 0.898 186 Q HN 0.315 nan 8.270 nan 0.000 0.430 187 K N 0.998 121.320 120.400 -0.130 0.000 2.097 187 K HA -0.188 4.132 4.320 -0.001 0.000 0.206 187 K C 1.684 178.248 176.600 -0.061 0.000 1.049 187 K CA 1.241 57.279 56.287 -0.416 0.000 0.933 187 K CB 0.136 32.250 32.500 -0.643 0.000 0.717 187 K HN 0.251 nan 8.250 nan 0.000 0.442 188 E N -0.721 119.473 120.200 -0.011 0.000 2.072 188 E HA -0.208 4.142 4.350 -0.001 0.000 0.191 188 E C 1.872 178.522 176.600 0.083 0.000 0.985 188 E CA 1.081 57.497 56.400 0.027 0.000 0.801 188 E CB -0.215 29.491 29.700 0.009 0.000 0.750 188 E HN 0.312 nan 8.360 nan 0.000 0.452 189 Y N 0.602 120.907 120.300 0.008 0.000 2.097 189 Y HA -0.309 4.240 4.550 -0.001 0.000 0.282 189 Y C 2.057 177.987 175.900 0.051 0.000 1.152 189 Y CA 1.775 59.886 58.100 0.018 0.000 1.136 189 Y CB -0.439 38.032 38.460 0.017 0.000 0.975 189 Y HN 0.026 nan 8.280 nan 0.000 0.498 190 F N 0.391 120.494 119.950 0.255 0.000 2.161 190 F HA -0.190 4.337 4.527 -0.001 0.000 0.300 190 F C 2.349 178.171 175.800 0.036 0.000 1.089 190 F CA 1.552 59.659 58.000 0.179 0.000 1.282 190 F CB -0.686 38.442 39.000 0.214 0.000 1.010 190 F HN 0.117 nan 8.300 nan 0.000 0.485 191 A N -0.799 122.150 122.820 0.215 0.000 2.019 191 A HA -0.200 4.120 4.320 -0.001 0.000 0.219 191 A C 2.181 179.730 177.584 -0.057 0.000 1.164 191 A CA 1.839 53.936 52.037 0.099 0.000 0.644 191 A CB -0.687 18.350 19.000 0.061 0.000 0.805 191 A HN 0.567 nan 8.150 nan 0.000 0.449 192 E N -1.447 118.673 120.200 -0.134 0.000 2.127 192 E HA -0.071 4.278 4.350 -0.001 0.000 0.191 192 E C 1.758 178.182 176.600 -0.295 0.000 0.964 192 E CA 0.407 56.685 56.400 -0.202 0.000 0.832 192 E CB 0.067 29.646 29.700 -0.202 0.000 0.790 192 E HN 0.460 nan 8.360 nan 0.000 0.465 193 Q N 0.221 119.756 119.800 -0.441 0.000 2.402 193 Q HA 0.057 4.396 4.340 -0.001 0.000 0.206 193 Q C 0.236 176.004 176.000 -0.387 0.000 0.919 193 Q CA 0.470 56.011 55.803 -0.437 0.000 0.923 193 Q CB 0.560 28.892 28.738 -0.677 0.000 1.048 193 Q HN 0.140 nan 8.270 nan 0.000 0.515 194 K N -0.336 119.721 120.400 -0.573 0.000 3.339 194 K HA -0.120 4.199 4.320 -0.001 0.000 0.299 194 K C -0.294 175.767 176.600 -0.898 0.000 1.270 194 K CA 0.903 56.714 56.287 -0.793 0.000 0.875 194 K CB -1.726 30.549 32.500 -0.375 0.000 1.298 194 K HN 0.144 nan 8.250 nan 0.000 0.485 195 S N -0.459 114.801 115.700 -0.732 0.000 2.541 195 S HA 0.613 5.082 4.470 -0.001 0.000 0.271 195 S C -2.931 171.812 174.600 0.238 0.000 1.133 195 S CA -1.761 56.327 58.200 -0.186 0.000 0.876 195 S CB 1.539 64.724 63.200 -0.026 0.000 1.105 195 S HN -0.135 nan 8.310 nan 0.000 0.470 196 P HA 0.133 nan 4.420 nan 0.000 0.271 196 P C 1.110 178.405 177.300 -0.008 0.000 1.233 196 P CA -0.207 63.043 63.100 0.251 0.000 0.764 196 P CB 0.308 31.971 31.700 -0.062 0.000 0.825 197 M N 4.945 124.354 119.600 -0.318 0.000 2.103 197 M HA -0.221 4.259 4.480 -0.001 0.000 0.255 197 M C 0.664 176.748 176.300 -0.360 0.000 1.074 197 M CA 2.244 56.970 55.300 -0.957 0.000 1.090 197 M CB -0.653 31.231 32.600 -1.194 0.000 1.325 197 M HN 0.206 nan 8.290 nan 0.000 0.403 198 L N -0.365 120.762 121.223 -0.161 0.000 2.418 198 L HA -0.052 4.287 4.340 -0.001 0.000 0.218 198 L C 2.279 179.208 176.870 0.099 0.000 1.125 198 L CA 0.020 54.873 54.840 0.022 0.000 0.835 198 L CB -0.241 41.818 42.059 -0.001 0.000 0.953 198 L HN 0.268 nan 8.230 nan 0.000 0.454 199 V N -0.186 119.741 119.914 0.021 0.000 2.346 199 V HA -0.221 3.898 4.120 -0.001 0.000 0.244 199 V C 2.033 178.148 176.094 0.035 0.000 1.037 199 V CA 1.699 64.007 62.300 0.013 0.000 1.029 199 V CB -0.230 31.543 31.823 -0.083 0.000 0.663 199 V HN 0.381 nan 8.190 nan 0.000 0.454 200 D N -0.868 119.558 120.400 0.043 0.000 2.097 200 D HA -0.212 4.427 4.640 -0.001 0.000 0.195 200 D C 1.925 178.285 176.300 0.100 0.000 0.989 200 D CA 1.494 55.541 54.000 0.078 0.000 0.827 200 D CB -0.400 40.487 40.800 0.145 0.000 0.966 200 D HN 0.487 nan 8.370 nan 0.000 0.456 201 Y N 1.806 122.104 120.300 -0.003 0.000 2.069 201 Y HA -0.277 4.272 4.550 -0.000 0.000 0.278 201 Y C 2.391 178.304 175.900 0.021 0.000 1.175 201 Y CA 0.952 59.073 58.100 0.035 0.000 1.134 201 Y CB -0.783 37.725 38.460 0.081 0.000 0.965 201 Y HN -0.180 nan 8.280 nan 0.000 0.498 202 V N 0.538 120.454 119.914 0.004 0.000 2.282 202 V HA -0.385 3.735 4.120 -0.001 0.000 0.249 202 V C 2.450 178.463 176.094 -0.135 0.000 1.057 202 V CA 2.418 64.665 62.300 -0.089 0.000 1.032 202 V CB -0.511 31.323 31.823 0.019 0.000 0.645 202 V HN 0.487 nan 8.190 nan 0.000 0.447 203 Q N -0.498 119.256 119.800 -0.076 0.000 2.020 203 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 203 Q C 2.354 178.292 176.000 -0.103 0.000 0.982 203 Q CA 1.737 57.500 55.803 -0.067 0.000 0.838 203 Q CB -0.564 28.158 28.738 -0.027 0.000 0.899 203 Q HN 0.589 nan 8.270 nan 0.000 0.423 204 R N 0.515 120.945 120.500 -0.117 0.000 2.117 204 R HA -0.155 4.184 4.340 -0.001 0.000 0.243 204 R C 2.040 178.217 176.300 -0.204 0.000 1.143 204 R CA 1.126 57.147 56.100 -0.133 0.000 0.968 204 R CB -0.041 30.208 30.300 -0.085 0.000 0.863 204 R HN 0.309 nan 8.270 nan 0.000 0.444 205 E N 0.596 120.591 120.200 -0.341 0.000 2.152 205 E HA -0.108 4.241 4.350 -0.001 0.000 0.192 205 E C 2.124 178.616 176.600 -0.180 0.000 0.983 205 E CA 0.624 56.830 56.400 -0.323 0.000 0.818 205 E CB -0.078 29.344 29.700 -0.463 0.000 0.758 205 E HN 0.368 nan 8.360 nan 0.000 0.467 206 L N 0.344 121.477 121.223 -0.149 0.000 2.083 206 L HA -0.114 4.225 4.340 -0.001 0.000 0.209 206 L C 1.906 178.732 176.870 -0.074 0.000 1.083 206 L CA 1.110 55.895 54.840 -0.093 0.000 0.752 206 L CB -0.301 41.714 42.059 -0.074 0.000 0.899 206 L HN -0.001 nan 8.230 nan 0.000 0.433 207 A N -1.714 121.060 122.820 -0.076 0.000 2.359 207 A HA -0.037 4.283 4.320 -0.001 0.000 0.240 207 A C 1.183 178.733 177.584 -0.057 0.000 1.306 207 A CA 0.416 52.419 52.037 -0.057 0.000 0.898 207 A CB -0.271 18.699 19.000 -0.050 0.000 0.956 207 A HN 0.394 nan 8.150 nan 0.000 0.497 208 D N -2.229 118.131 120.400 -0.067 0.000 3.018 208 D HA 0.175 4.814 4.640 -0.001 0.000 0.198 208 D C 1.486 177.757 176.300 -0.048 0.000 1.474 208 D CA 1.496 55.461 54.000 -0.057 0.000 1.429 208 D CB 0.088 40.844 40.800 -0.073 0.000 1.289 208 D HN 0.594 nan 8.370 nan 0.000 0.310 209 G N 0.719 109.483 108.800 -0.060 0.000 2.205 209 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.261 209 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.261 209 G C 1.167 176.045 174.900 -0.037 0.000 0.980 209 G CA 1.581 46.651 45.100 -0.049 0.000 0.632 209 G HN 0.636 nan 8.290 nan 0.000 0.533 210 S N -0.483 115.200 115.700 -0.027 0.000 2.447 210 S HA 0.066 4.536 4.470 -0.001 0.000 0.233 210 S C 1.819 176.417 174.600 -0.004 0.000 1.006 210 S CA 1.527 59.722 58.200 -0.009 0.000 0.957 210 S CB -0.061 63.143 63.200 0.007 0.000 0.773 210 S HN 0.576 nan 8.310 nan 0.000 0.507 211 R N 0.592 121.083 120.500 -0.016 0.000 2.437 211 R HA 0.266 4.605 4.340 -0.001 0.000 0.257 211 R C -0.304 175.979 176.300 -0.029 0.000 0.927 211 R CA -0.003 56.092 56.100 -0.008 0.000 1.078 211 R CB 0.519 30.821 30.300 0.005 0.000 1.161 211 R HN 0.272 nan 8.270 nan 0.000 0.529 212 T N -0.171 114.357 114.554 -0.043 0.000 2.930 212 T HA 0.069 4.419 4.350 -0.001 0.000 0.306 212 T C 0.984 175.650 174.700 -0.056 0.000 1.045 212 T CA 0.069 62.138 62.100 -0.051 0.000 1.134 212 T CB 1.955 70.791 68.868 -0.054 0.000 0.961 212 T HN -0.142 nan 8.240 nan 0.000 0.545 213 V N 2.518 122.388 119.914 -0.073 0.000 3.350 213 V HA 0.236 4.356 4.120 -0.001 0.000 0.246 213 V C -0.096 175.923 176.094 -0.125 0.000 1.363 213 V CA 0.127 62.361 62.300 -0.110 0.000 1.162 213 V CB 1.026 32.756 31.823 -0.155 0.000 0.947 213 V HN 0.628 nan 8.190 nan 0.000 0.454 214 V N 0.748 120.602 119.914 -0.100 0.000 2.851 214 V HA 0.557 4.677 4.120 -0.001 0.000 0.307 214 V C -1.197 174.885 176.094 -0.019 0.000 1.129 214 V CA -0.569 61.683 62.300 -0.079 0.000 0.932 214 V CB 2.387 34.142 31.823 -0.113 0.000 1.024 214 V HN 0.413 nan 8.190 nan 0.000 0.426 215 E N 2.456 122.656 120.200 -0.001 0.000 2.307 215 E HA 0.643 4.992 4.350 -0.001 0.000 0.280 215 E C -0.858 175.766 176.600 0.041 0.000 0.900 215 E CA -0.318 56.101 56.400 0.032 0.000 0.790 215 E CB 2.260 31.963 29.700 0.004 0.000 1.261 215 E HN 0.893 nan 8.360 nan 0.000 0.405 216 T N 0.018 114.627 114.554 0.093 0.000 2.762 216 T HA 0.285 4.635 4.350 -0.001 0.000 0.272 216 T C 1.062 175.783 174.700 0.035 0.000 0.982 216 T CA -0.464 61.684 62.100 0.081 0.000 1.013 216 T CB 1.259 70.224 68.868 0.163 0.000 1.309 216 T HN 0.545 nan 8.240 nan 0.000 0.572 217 E N -0.344 119.835 120.200 -0.035 0.000 2.077 217 E HA -0.230 4.120 4.350 -0.001 0.000 0.193 217 E C 1.341 177.757 176.600 -0.307 0.000 0.989 217 E CA 1.355 57.618 56.400 -0.227 0.000 0.800 217 E CB -0.074 29.381 29.700 -0.409 0.000 0.746 217 E HN 0.670 nan 8.360 nan 0.000 0.452 218 H N -2.494 116.626 119.070 0.082 0.000 2.740 218 H HA 0.144 4.700 4.556 -0.001 0.000 0.265 218 H C -0.402 174.731 175.328 -0.325 0.000 0.978 218 H CA 0.162 56.149 56.048 -0.102 0.000 1.198 218 H CB 0.177 29.886 29.762 -0.088 0.000 1.467 218 H HN 0.101 nan 8.280 nan 0.000 0.511 219 W N 0.570 121.957 121.300 0.144 0.000 2.820 219 W HA 0.502 5.161 4.660 -0.001 0.000 0.350 219 W C -0.962 175.592 176.519 0.060 0.000 1.116 219 W CA -0.867 56.550 57.345 0.120 0.000 1.146 219 W CB 1.551 31.090 29.460 0.131 0.000 1.433 219 W HN -0.214 nan 8.180 nan 0.000 0.561 220 L N 2.061 123.478 121.223 0.323 0.000 2.464 220 L HA 0.858 5.198 4.340 -0.001 0.000 0.266 220 L C -1.227 175.745 176.870 0.170 0.000 0.965 220 L CA -0.687 54.254 54.840 0.169 0.000 0.833 220 L CB 1.758 43.864 42.059 0.078 0.000 1.296 220 L HN 0.490 nan 8.230 nan 0.000 0.405 221 A N 4.932 127.796 122.820 0.073 0.000 2.332 221 A HA 0.813 5.133 4.320 -0.001 0.000 0.300 221 A C -1.074 176.492 177.584 -0.030 0.000 1.153 221 A CA -0.139 51.905 52.037 0.012 0.000 0.764 221 A CB 1.232 20.179 19.000 -0.089 0.000 1.174 221 A HN 1.217 nan 8.150 nan 0.000 0.467 222 V N -0.010 119.900 119.914 -0.007 0.000 3.126 222 V HA 0.792 4.912 4.120 -0.001 0.000 0.314 222 V C -0.350 175.742 176.094 -0.003 0.000 1.138 222 V CA -0.926 61.363 62.300 -0.018 0.000 1.034 222 V CB 1.668 33.486 31.823 -0.010 0.000 1.075 222 V HN 0.538 nan 8.190 nan 0.000 0.442 223 V N 3.935 123.848 119.914 -0.000 0.000 2.356 223 V HA 0.322 4.441 4.120 -0.001 0.000 0.258 223 V C -1.951 174.115 176.094 -0.047 0.000 1.065 223 V CA -1.356 60.956 62.300 0.020 0.000 0.935 223 V CB 0.585 32.434 31.823 0.043 0.000 1.061 223 V HN 0.896 nan 8.190 nan 0.000 0.484 224 P HA -0.111 nan 4.420 nan 0.000 0.266 224 P C 0.475 177.481 177.300 -0.490 0.000 1.193 224 P CA 0.158 62.975 63.100 -0.472 0.000 0.770 224 P CB 0.719 31.831 31.700 -0.980 0.000 0.836 225 Y N 3.374 123.286 120.300 -0.647 0.000 2.139 225 Y HA -0.182 4.367 4.550 -0.001 0.000 0.282 225 Y C 1.512 177.364 175.900 -0.081 0.000 1.179 225 Y CA 1.791 59.753 58.100 -0.231 0.000 1.161 225 Y CB -0.722 37.729 38.460 -0.014 0.000 0.970 225 Y HN 0.508 nan 8.280 nan 0.000 0.511 226 W N 0.451 121.718 121.300 -0.055 0.000 3.269 226 W HA 0.733 5.392 4.660 -0.001 0.000 0.413 226 W C 0.441 176.926 176.519 -0.058 0.000 1.057 226 W CA -1.011 56.242 57.345 -0.153 0.000 1.953 226 W CB -1.469 27.922 29.460 -0.115 0.000 1.053 226 W HN 0.167 nan 8.180 nan 0.000 0.753 227 A N 1.146 123.928 122.820 -0.063 0.000 2.555 227 A HA 0.421 4.740 4.320 -0.001 0.000 0.233 227 A C 1.359 178.993 177.584 0.084 0.000 1.060 227 A CA 0.893 52.972 52.037 0.070 0.000 0.759 227 A CB 0.498 19.515 19.000 0.028 0.000 0.995 227 A HN 0.724 nan 8.150 nan 0.000 0.506 228 A N 1.998 124.889 122.820 0.119 0.000 1.944 228 A HA 0.348 4.668 4.320 -0.001 0.000 0.209 228 A C 0.417 177.870 177.584 -0.218 0.000 1.328 228 A CA 0.012 51.998 52.037 -0.087 0.000 0.693 228 A CB -0.488 18.409 19.000 -0.172 0.000 0.994 228 A HN 0.834 nan 8.150 nan 0.000 0.485 229 W N 0.663 122.011 121.300 0.081 0.000 2.158 229 W HA 0.322 4.981 4.660 -0.001 0.000 0.339 229 W C -1.567 174.965 176.519 0.022 0.000 1.294 229 W CA -1.274 56.116 57.345 0.074 0.000 1.231 229 W CB -0.052 29.507 29.460 0.166 0.000 1.143 229 W HN 0.207 nan 8.180 nan 0.000 0.571 230 P HA -0.246 nan 4.420 nan 0.000 0.216 230 P C 0.412 177.472 177.300 -0.399 0.000 1.167 230 P CA 1.897 64.881 63.100 -0.193 0.000 0.914 230 P CB -0.026 31.548 31.700 -0.211 0.000 0.793 231 F N -1.119 119.040 119.950 0.349 0.000 2.923 231 F HA 0.246 4.772 4.527 -0.001 0.000 0.314 231 F C 0.940 177.002 175.800 0.436 0.000 1.196 231 F CA -0.911 57.310 58.000 0.367 0.000 1.320 231 F CB -0.570 38.708 39.000 0.464 0.000 0.953 231 F HN -0.114 nan 8.300 nan 0.000 0.505 232 E N 1.776 122.257 120.200 0.467 0.000 2.384 232 E HA 0.225 4.574 4.350 -0.001 0.000 0.266 232 E C -0.107 176.707 176.600 0.358 0.000 1.012 232 E CA 0.050 56.739 56.400 0.481 0.000 0.901 232 E CB 0.898 30.920 29.700 0.536 0.000 0.967 232 E HN 0.306 nan 8.360 nan 0.000 0.435 233 T N 1.662 116.419 114.554 0.339 0.000 2.924 233 T HA 0.551 4.901 4.350 -0.001 0.000 0.291 233 T C -0.747 174.052 174.700 0.163 0.000 1.045 233 T CA -1.047 61.155 62.100 0.170 0.000 1.015 233 T CB 1.416 70.277 68.868 -0.012 0.000 1.103 233 T HN 0.325 nan 8.240 nan 0.000 0.496 234 L N 2.037 123.314 121.223 0.090 0.000 2.372 234 L HA 0.757 5.096 4.340 -0.001 0.000 0.274 234 L C -1.554 175.366 176.870 0.084 0.000 0.988 234 L CA -1.013 53.862 54.840 0.058 0.000 0.833 234 L CB 1.426 43.520 42.059 0.059 0.000 1.236 234 L HN 0.797 nan 8.230 nan 0.000 0.410 235 L N 7.252 128.533 121.223 0.097 0.000 2.294 235 L HA 0.778 5.117 4.340 -0.001 0.000 0.283 235 L C -1.360 175.740 176.870 0.384 0.000 1.015 235 L CA -0.214 54.739 54.840 0.188 0.000 0.831 235 L CB 1.111 43.242 42.059 0.119 0.000 1.217 235 L HN 0.689 nan 8.230 nan 0.000 0.420 236 L N 2.982 124.493 121.223 0.481 0.000 2.415 236 L HA 0.868 5.207 4.340 -0.001 0.000 0.256 236 L C -2.753 174.265 176.870 0.247 0.000 1.010 236 L CA -2.110 53.027 54.840 0.493 0.000 0.826 236 L CB 1.874 44.133 42.059 0.332 0.000 1.405 236 L HN 0.260 nan 8.230 nan 0.000 0.410 237 P HA 0.257 nan 4.420 nan 0.000 0.274 237 P C -0.490 176.677 177.300 -0.223 0.000 1.231 237 P CA -0.338 62.352 63.100 -0.683 0.000 0.790 237 P CB 1.089 32.345 31.700 -0.741 0.000 0.951 238 K N 0.996 121.280 120.400 -0.194 0.000 2.155 238 K HA 0.081 4.401 4.320 -0.001 0.000 0.203 238 K C 1.009 177.589 176.600 -0.035 0.000 1.052 238 K CA 0.724 56.972 56.287 -0.065 0.000 0.948 238 K CB -0.080 32.395 32.500 -0.043 0.000 0.728 238 K HN 0.549 nan 8.250 nan 0.000 0.448 239 A N 0.843 123.630 122.820 -0.056 0.000 2.302 239 A HA 0.124 4.444 4.320 -0.001 0.000 0.285 239 A C -0.918 176.704 177.584 0.063 0.000 1.105 239 A CA -0.367 51.673 52.037 0.005 0.000 0.816 239 A CB 0.075 19.071 19.000 -0.007 0.000 1.067 239 A HN 0.342 nan 8.150 nan 0.000 0.489 240 H N 0.637 119.706 119.070 -0.002 0.000 3.026 240 H HA 0.395 4.950 4.556 -0.001 0.000 0.289 240 H C -1.056 174.273 175.328 0.002 0.000 1.022 240 H CA 0.013 56.076 56.048 0.026 0.000 1.477 240 H CB 0.207 30.000 29.762 0.052 0.000 1.510 240 H HN 0.308 nan 8.280 nan 0.000 0.535 241 V N 7.846 127.833 119.914 0.122 0.000 2.569 241 V HA 0.013 4.133 4.120 -0.001 0.000 0.301 241 V C 0.857 176.940 176.094 -0.020 0.000 1.044 241 V CA -0.676 61.602 62.300 -0.038 0.000 0.874 241 V CB 1.741 33.547 31.823 -0.029 0.000 1.002 241 V HN 0.810 nan 8.190 nan 0.000 0.424 242 L N 2.693 123.828 121.223 -0.146 0.000 2.044 242 L HA 0.165 4.504 4.340 -0.001 0.000 0.205 242 L C 1.020 177.817 176.870 -0.123 0.000 1.075 242 L CA 1.460 56.231 54.840 -0.115 0.000 0.747 242 L CB -0.036 41.894 42.059 -0.216 0.000 0.903 242 L HN 0.635 nan 8.230 nan 0.000 0.435 243 R N -1.625 118.778 120.500 -0.161 0.000 2.799 243 R HA 0.255 4.594 4.340 -0.001 0.000 0.270 243 R C 0.562 176.785 176.300 -0.128 0.000 1.010 243 R CA -0.704 55.279 56.100 -0.194 0.000 0.916 243 R CB 1.840 31.953 30.300 -0.311 0.000 1.228 243 R HN -0.157 nan 8.270 nan 0.000 0.469 244 I N 1.113 121.587 120.570 -0.159 0.000 2.567 244 I HA -0.235 3.935 4.170 -0.001 0.000 0.257 244 I C 1.576 177.630 176.117 -0.105 0.000 1.184 244 I CA 1.803 62.995 61.300 -0.180 0.000 1.451 244 I CB 0.162 37.922 38.000 -0.399 0.000 1.089 244 I HN 0.796 nan 8.210 nan 0.000 0.441 245 T N -3.643 110.862 114.554 -0.082 0.000 3.113 245 T HA 0.010 4.359 4.350 -0.001 0.000 0.256 245 T C 1.257 175.931 174.700 -0.044 0.000 1.131 245 T CA 0.392 62.468 62.100 -0.040 0.000 1.074 245 T CB -0.219 68.653 68.868 0.006 0.000 0.944 245 T HN 0.248 nan 8.240 nan 0.000 0.516 246 D N 1.074 121.435 120.400 -0.066 0.000 2.333 246 D HA 0.205 4.844 4.640 -0.001 0.000 0.208 246 D C 0.784 177.050 176.300 -0.056 0.000 0.984 246 D CA 0.003 53.961 54.000 -0.069 0.000 0.873 246 D CB -0.125 40.615 40.800 -0.100 0.000 0.935 246 D HN 0.421 nan 8.370 nan 0.000 0.521 247 L N 1.628 122.828 121.223 -0.039 0.000 2.529 247 L HA 0.002 4.341 4.340 -0.001 0.000 0.287 247 L C 1.309 178.158 176.870 -0.035 0.000 1.241 247 L CA 0.154 54.980 54.840 -0.024 0.000 0.857 247 L CB 0.177 42.264 42.059 0.046 0.000 1.113 247 L HN 0.036 nan 8.230 nan 0.000 0.504 248 T N -2.339 112.176 114.554 -0.064 0.000 2.849 248 T HA 0.114 4.463 4.350 -0.001 0.000 0.284 248 T C 0.732 175.407 174.700 -0.041 0.000 1.004 248 T CA -0.856 61.206 62.100 -0.063 0.000 1.021 248 T CB 1.129 69.938 68.868 -0.099 0.000 1.013 248 T HN 0.515 nan 8.240 nan 0.000 0.527 249 D N 1.011 121.396 120.400 -0.026 0.000 2.158 249 D HA -0.087 4.552 4.640 -0.001 0.000 0.197 249 D C 2.255 178.559 176.300 0.006 0.000 0.995 249 D CA 1.808 55.804 54.000 -0.006 0.000 0.846 249 D CB -0.723 40.076 40.800 -0.001 0.000 0.941 249 D HN 0.743 nan 8.370 nan 0.000 0.456 250 A N 0.448 123.257 122.820 -0.019 0.000 1.873 250 A HA -0.205 4.115 4.320 -0.001 0.000 0.215 250 A C 2.135 179.715 177.584 -0.007 0.000 1.186 250 A CA 1.409 53.450 52.037 0.007 0.000 0.616 250 A CB -0.707 18.287 19.000 -0.010 0.000 0.823 250 A HN 0.168 nan 8.150 nan 0.000 0.442 251 Q N -1.000 118.680 119.800 -0.199 0.000 2.197 251 Q HA -0.227 4.112 4.340 -0.001 0.000 0.207 251 Q C 2.341 178.529 176.000 0.313 0.000 0.984 251 Q CA 1.855 57.603 55.803 -0.091 0.000 0.869 251 Q CB -0.140 28.509 28.738 -0.150 0.000 0.906 251 Q HN 0.700 nan 8.270 nan 0.000 0.426 252 R N -0.145 120.453 120.500 0.164 0.000 2.062 252 R HA -0.094 4.245 4.340 -0.001 0.000 0.229 252 R C 2.214 178.581 176.300 0.112 0.000 1.128 252 R CA 1.633 57.825 56.100 0.154 0.000 0.960 252 R CB -0.046 30.292 30.300 0.063 0.000 0.855 252 R HN 0.204 nan 8.270 nan 0.000 0.432 253 S N 0.480 116.236 115.700 0.093 0.000 2.399 253 S HA -0.145 4.325 4.470 -0.001 0.000 0.231 253 S C 1.433 176.092 174.600 0.098 0.000 1.022 253 S CA 1.421 59.660 58.200 0.065 0.000 0.983 253 S CB -0.315 62.918 63.200 0.055 0.000 0.803 253 S HN 0.387 nan 8.310 nan 0.000 0.480 254 D N 1.273 121.802 120.400 0.216 0.000 2.178 254 D HA -0.017 4.623 4.640 -0.001 0.000 0.202 254 D C 1.750 178.139 176.300 0.148 0.000 0.974 254 D CA 0.423 54.612 54.000 0.316 0.000 0.841 254 D CB -0.292 40.876 40.800 0.613 0.000 0.953 254 D HN 0.316 nan 8.370 nan 0.000 0.478 255 L N 0.234 121.459 121.223 0.004 0.000 2.093 255 L HA 0.085 4.425 4.340 -0.001 0.000 0.208 255 L C 2.065 178.733 176.870 -0.336 0.000 1.085 255 L CA 1.906 56.332 54.840 -0.691 0.000 0.755 255 L CB -0.887 40.837 42.059 -0.559 0.000 0.904 255 L HN 0.011 nan 8.230 nan 0.000 0.435 256 A N -0.374 122.360 122.820 -0.143 0.000 1.908 256 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 256 A C 2.248 179.774 177.584 -0.097 0.000 1.181 256 A CA 1.996 53.966 52.037 -0.113 0.000 0.627 256 A CB -1.053 17.892 19.000 -0.090 0.000 0.818 256 A HN 0.499 nan 8.150 nan 0.000 0.445 257 L N -0.160 121.024 121.223 -0.065 0.000 1.994 257 L HA -0.085 4.255 4.340 -0.001 0.000 0.208 257 L C 2.731 179.560 176.870 -0.069 0.000 1.071 257 L CA 2.346 57.161 54.840 -0.043 0.000 0.745 257 L CB -0.960 41.104 42.059 0.008 0.000 0.892 257 L HN 0.356 nan 8.230 nan 0.000 0.431 258 A N -0.530 122.229 122.820 -0.102 0.000 1.917 258 A HA -0.231 4.089 4.320 -0.001 0.000 0.219 258 A C 2.319 179.815 177.584 -0.147 0.000 1.182 258 A CA 2.268 54.233 52.037 -0.120 0.000 0.633 258 A CB -1.013 17.878 19.000 -0.182 0.000 0.819 258 A HN 0.532 nan 8.150 nan 0.000 0.448 259 L N -1.043 120.090 121.223 -0.149 0.000 2.017 259 L HA -0.199 4.141 4.340 -0.001 0.000 0.208 259 L C 2.688 179.510 176.870 -0.080 0.000 1.073 259 L CA 1.976 56.764 54.840 -0.088 0.000 0.745 259 L CB -0.427 41.626 42.059 -0.010 0.000 0.894 259 L HN 0.468 nan 8.230 nan 0.000 0.432 260 K N 0.436 120.792 120.400 -0.074 0.000 2.063 260 K HA -0.221 4.099 4.320 -0.001 0.000 0.208 260 K C 2.143 178.706 176.600 -0.061 0.000 1.048 260 K CA 1.507 57.760 56.287 -0.057 0.000 0.928 260 K CB 0.085 32.552 32.500 -0.055 0.000 0.713 260 K HN 0.186 nan 8.250 nan 0.000 0.442 261 K N 0.427 120.778 120.400 -0.082 0.000 2.002 261 K HA -0.180 4.140 4.320 -0.001 0.000 0.209 261 K C 2.142 178.645 176.600 -0.160 0.000 1.048 261 K CA 1.427 57.656 56.287 -0.097 0.000 0.930 261 K CB -0.286 32.160 32.500 -0.091 0.000 0.714 261 K HN 0.087 nan 8.250 nan 0.000 0.438 262 L N 1.460 122.547 121.223 -0.227 0.000 2.012 262 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 262 L C 2.423 179.057 176.870 -0.393 0.000 1.073 262 L CA 2.391 56.990 54.840 -0.401 0.000 0.748 262 L CB -1.042 40.712 42.059 -0.507 0.000 0.891 262 L HN 0.370 nan 8.230 nan 0.000 0.431 263 T N -4.596 109.849 114.554 -0.181 0.000 2.915 263 T HA -0.097 4.252 4.350 -0.001 0.000 0.269 263 T C 1.972 176.745 174.700 0.122 0.000 1.071 263 T CA 1.353 63.487 62.100 0.056 0.000 1.132 263 T CB -0.652 68.325 68.868 0.182 0.000 0.878 263 T HN 0.326 nan 8.240 nan 0.000 0.479 264 S N 1.078 116.812 115.700 0.056 0.000 2.383 264 S HA 0.039 4.509 4.470 -0.001 0.000 0.227 264 S C 2.270 176.873 174.600 0.006 0.000 1.026 264 S CA 0.680 58.956 58.200 0.127 0.000 0.981 264 S CB -0.269 62.978 63.200 0.078 0.000 0.818 264 S HN 0.520 nan 8.310 nan 0.000 0.472 265 R N -0.328 120.103 120.500 -0.115 0.000 2.073 265 R HA -0.093 4.247 4.340 -0.001 0.000 0.234 265 R C 2.064 178.208 176.300 -0.259 0.000 1.134 265 R CA 1.481 57.452 56.100 -0.215 0.000 0.952 265 R CB -0.421 29.692 30.300 -0.311 0.000 0.850 265 R HN 0.378 nan 8.270 nan 0.000 0.433 266 Y N 1.117 121.219 120.300 -0.330 0.000 2.145 266 Y HA -0.215 4.334 4.550 -0.001 0.000 0.286 266 Y C 2.012 177.577 175.900 -0.559 0.000 1.145 266 Y CA 1.261 58.988 58.100 -0.622 0.000 1.148 266 Y CB -0.534 37.761 38.460 -0.275 0.000 0.981 266 Y HN 0.048 nan 8.280 nan 0.000 0.507 267 D N -0.728 119.732 120.400 0.099 0.000 2.178 267 D HA -0.132 4.507 4.640 -0.001 0.000 0.202 267 D C 1.706 178.069 176.300 0.105 0.000 0.974 267 D CA 0.925 55.076 54.000 0.252 0.000 0.841 267 D CB -0.252 40.816 40.800 0.447 0.000 0.953 267 D HN 0.258 nan 8.370 nan 0.000 0.478 268 N N 0.226 118.905 118.700 -0.036 0.000 2.331 268 N HA -0.084 4.656 4.740 -0.001 0.000 0.180 268 N C 1.794 177.113 175.510 -0.318 0.000 1.019 268 N CA 0.078 53.044 53.050 -0.139 0.000 0.881 268 N CB -0.216 38.210 38.487 -0.103 0.000 0.972 268 N HN 0.191 nan 8.380 nan 0.000 0.435 269 L N -0.177 120.765 121.223 -0.469 0.000 2.021 269 L HA -0.140 4.199 4.340 -0.001 0.000 0.215 269 L C 0.770 177.172 176.870 -0.780 0.000 1.074 269 L CA 1.848 56.229 54.840 -0.766 0.000 0.760 269 L CB -0.228 41.141 42.059 -1.150 0.000 0.889 269 L HN 0.007 nan 8.230 nan 0.000 0.433 270 F N -1.129 118.698 119.950 -0.205 0.000 2.729 270 F HA 0.300 4.827 4.527 -0.001 0.000 0.315 270 F C 0.364 176.039 175.800 -0.209 0.000 1.102 270 F CA -0.873 57.049 58.000 -0.130 0.000 1.204 270 F CB -0.014 38.992 39.000 0.010 0.000 1.052 270 F HN -0.015 nan 8.300 nan 0.000 0.551 271 Q N 0.532 120.167 119.800 -0.276 0.000 2.459 271 Q HA -0.218 4.121 4.340 -0.001 0.000 0.322 271 Q C -0.195 175.526 176.000 -0.465 0.000 1.427 271 Q CA 1.021 56.328 55.803 -0.827 0.000 0.861 271 Q CB -2.255 26.024 28.738 -0.765 0.000 1.137 271 Q HN 0.621 nan 8.270 nan 0.000 0.394 272 C N -3.741 115.585 119.300 0.044 0.000 3.306 272 C HA 0.687 5.146 4.460 -0.001 0.000 0.335 272 C C 0.428 175.681 174.990 0.438 0.000 1.382 272 C CA -0.503 58.693 59.018 0.297 0.000 1.254 272 C CB 2.160 30.025 27.740 0.208 0.000 1.555 272 C HN 0.464 nan 8.230 nan 0.000 0.463 273 S N 0.752 116.663 115.700 0.351 0.000 2.465 273 S HA 0.447 4.916 4.470 -0.001 0.000 0.280 273 S C -0.673 174.110 174.600 0.305 0.000 1.232 273 S CA -0.144 58.243 58.200 0.311 0.000 1.066 273 S CB -0.527 62.783 63.200 0.183 0.000 0.929 273 S HN 0.670 nan 8.310 nan 0.000 0.494 274 F N 8.668 128.719 119.950 0.168 0.000 2.420 274 F HA 0.467 4.994 4.527 -0.001 0.000 0.352 274 F C -1.935 173.885 175.800 0.034 0.000 1.108 274 F CA -2.132 55.938 58.000 0.116 0.000 1.162 274 F CB 0.972 40.056 39.000 0.140 0.000 1.118 274 F HN 0.413 nan 8.300 nan 0.000 0.510 275 P HA 0.314 nan 4.420 nan 0.000 0.279 275 P C -1.801 175.285 177.300 -0.357 0.000 1.252 275 P CA 0.056 62.942 63.100 -0.357 0.000 0.811 275 P CB 1.453 32.967 31.700 -0.311 0.000 1.035 276 Y N -3.136 117.045 120.300 -0.198 0.000 2.851 276 Y HA 0.572 5.122 4.550 -0.001 0.000 0.359 276 Y C -1.580 174.250 175.900 -0.115 0.000 1.231 276 Y CA -1.130 56.856 58.100 -0.190 0.000 1.106 276 Y CB -0.185 38.239 38.460 -0.059 0.000 1.409 276 Y HN 0.211 nan 8.280 nan 0.000 0.454 277 S N 1.854 117.687 115.700 0.222 0.000 2.502 277 S HA 0.809 5.278 4.470 -0.001 0.000 0.304 277 S C -0.867 173.805 174.600 0.119 0.000 1.097 277 S CA -0.613 57.691 58.200 0.173 0.000 1.045 277 S CB 1.291 64.514 63.200 0.037 0.000 1.019 277 S HN 0.829 nan 8.310 nan 0.000 0.481 278 M N 1.154 120.750 119.600 -0.006 0.000 2.631 278 M HA 0.999 5.478 4.480 -0.001 0.000 0.288 278 M C -0.475 175.567 176.300 -0.430 0.000 1.260 278 M CA -0.462 54.508 55.300 -0.551 0.000 0.842 278 M CB 1.407 33.206 32.600 -1.335 0.000 1.743 278 M HN 0.638 nan 8.290 nan 0.000 0.461 279 G N -0.137 108.275 108.800 -0.647 0.000 2.547 279 G HA2 0.564 4.523 3.960 -0.001 0.000 0.291 279 G HA3 0.564 4.523 3.960 -0.001 0.000 0.291 279 G C -2.697 171.821 174.900 -0.637 0.000 1.471 279 G CA -0.914 43.907 45.100 -0.464 0.000 0.798 279 G HN 0.797 nan 8.290 nan 0.000 0.504 280 W N 0.170 121.262 121.300 -0.347 0.000 2.469 280 W HA 0.641 5.301 4.660 -0.001 0.000 0.320 280 W C 0.249 176.687 176.519 -0.135 0.000 1.086 280 W CA -0.407 56.751 57.345 -0.312 0.000 1.211 280 W CB 1.330 30.569 29.460 -0.368 0.000 1.298 280 W HN 0.424 nan 8.180 nan 0.000 0.525 281 H N 1.487 120.592 119.070 0.058 0.000 2.587 281 H HA 0.623 5.178 4.556 -0.001 0.000 0.325 281 H C 0.397 175.705 175.328 -0.034 0.000 1.012 281 H CA -0.718 55.376 56.048 0.077 0.000 1.213 281 H CB 1.321 31.187 29.762 0.173 0.000 1.431 281 H HN 0.645 nan 8.280 nan 0.000 0.492 282 G N 0.984 109.663 108.800 -0.202 0.000 2.866 282 G HA2 0.552 4.512 3.960 -0.001 0.000 0.289 282 G HA3 0.552 4.512 3.960 -0.001 0.000 0.289 282 G C -0.950 173.137 174.900 -1.354 0.000 1.396 282 G CA -0.639 44.180 45.100 -0.468 0.000 0.848 282 G HN 0.712 nan 8.290 nan 0.000 0.515 283 A N 0.792 122.929 122.820 -1.137 0.000 2.531 283 A HA 0.581 4.901 4.320 -0.001 0.000 0.236 283 A C -1.897 175.094 177.584 -0.988 0.000 1.062 283 A CA -0.503 50.695 52.037 -1.398 0.000 0.760 283 A CB -0.229 18.337 19.000 -0.724 0.000 0.995 283 A HN 0.421 nan 8.150 nan 0.000 0.501 284 P HA 0.261 nan 4.420 nan 0.000 0.276 284 P C -0.778 176.365 177.300 -0.262 0.000 1.244 284 P CA -0.157 62.837 63.100 -0.177 0.000 0.801 284 P CB 0.333 32.128 31.700 0.158 0.000 1.006 285 F N 1.589 121.500 119.950 -0.064 0.000 2.509 285 F HA 0.183 4.709 4.527 -0.001 0.000 0.344 285 F C 1.224 177.026 175.800 0.002 0.000 1.197 285 F CA -0.230 57.738 58.000 -0.052 0.000 1.294 285 F CB -0.718 38.243 39.000 -0.066 0.000 1.643 285 F HN 0.233 nan 8.300 nan 0.000 0.596 286 N N -0.248 118.530 118.700 0.130 0.000 2.204 286 N HA 0.184 4.924 4.740 -0.001 0.000 0.219 286 N C 1.415 176.979 175.510 0.090 0.000 1.151 286 N CA 0.259 53.382 53.050 0.121 0.000 0.867 286 N CB 0.391 38.955 38.487 0.129 0.000 1.043 286 N HN 0.465 nan 8.380 nan 0.000 0.516 287 G N -0.476 108.369 108.800 0.075 0.000 2.196 287 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.268 287 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.268 287 G C 0.103 175.033 174.900 0.050 0.000 0.975 287 G CA 0.880 46.014 45.100 0.056 0.000 0.648 287 G HN 0.519 nan 8.290 nan 0.000 0.538 288 E N 0.161 120.398 120.200 0.062 0.000 2.351 288 E HA 0.536 4.886 4.350 -0.001 0.000 0.255 288 E C 0.457 177.100 176.600 0.072 0.000 1.188 288 E CA -0.768 55.679 56.400 0.078 0.000 0.940 288 E CB 0.368 30.139 29.700 0.119 0.000 1.094 288 E HN 0.158 nan 8.360 nan 0.000 0.474 289 E N 1.307 121.564 120.200 0.094 0.000 2.029 289 E HA 0.054 4.403 4.350 -0.001 0.000 0.276 289 E C -0.673 176.021 176.600 0.156 0.000 1.163 289 E CA 0.283 56.736 56.400 0.088 0.000 0.909 289 E CB -0.405 29.349 29.700 0.090 0.000 1.046 289 E HN 0.277 nan 8.360 nan 0.000 0.406 290 N N 3.973 122.699 118.700 0.043 0.000 2.328 290 N HA -0.034 4.705 4.740 -0.001 0.000 0.247 290 N C 0.842 176.208 175.510 -0.240 0.000 1.165 290 N CA 0.048 53.045 53.050 -0.089 0.000 0.873 290 N CB 0.534 38.961 38.487 -0.101 0.000 1.125 290 N HN 0.613 nan 8.380 nan 0.000 0.513 291 Q N 0.516 120.216 119.800 -0.167 0.000 2.297 291 Q HA -0.184 4.155 4.340 -0.001 0.000 0.208 291 Q C 1.165 176.990 176.000 -0.293 0.000 0.981 291 Q CA 1.254 56.934 55.803 -0.205 0.000 0.876 291 Q CB -0.629 27.947 28.738 -0.269 0.000 0.921 291 Q HN 0.517 nan 8.270 nan 0.000 0.446 292 H N -1.912 116.910 119.070 -0.413 0.000 2.559 292 H HA 0.011 4.567 4.556 -0.001 0.000 0.273 292 H C -0.317 175.014 175.328 0.005 0.000 1.000 292 H CA -0.027 55.871 56.048 -0.249 0.000 1.195 292 H CB -0.545 29.128 29.762 -0.149 0.000 1.368 292 H HN 0.271 nan 8.280 nan 0.000 0.592 293 W N 1.852 122.966 121.300 -0.310 0.000 2.215 293 W HA 0.331 4.991 4.660 -0.001 0.000 0.342 293 W C -0.009 176.600 176.519 0.149 0.000 1.237 293 W CA -0.277 57.016 57.345 -0.087 0.000 1.283 293 W CB 1.112 30.459 29.460 -0.188 0.000 1.131 293 W HN 0.079 nan 8.180 nan 0.000 0.606 294 Q N 2.796 122.925 119.800 0.548 0.000 2.296 294 Q HA 0.306 4.646 4.340 -0.001 0.000 0.254 294 Q C -1.502 174.898 176.000 0.666 0.000 0.936 294 Q CA -0.825 55.278 55.803 0.500 0.000 0.834 294 Q CB 1.208 30.134 28.738 0.314 0.000 1.340 294 Q HN 0.450 nan 8.270 nan 0.000 0.428 295 L N 5.354 126.860 121.223 0.473 0.000 2.514 295 L HA 0.352 4.691 4.340 -0.001 0.000 0.280 295 L C -0.877 176.328 176.870 0.559 0.000 1.223 295 L CA 1.118 56.213 54.840 0.424 0.000 0.864 295 L CB 0.198 42.427 42.059 0.283 0.000 1.118 295 L HN 0.842 nan 8.230 nan 0.000 0.494 296 H N 2.854 122.221 119.070 0.494 0.000 3.060 296 H HA 0.670 5.225 4.556 -0.001 0.000 0.330 296 H C -1.830 173.542 175.328 0.074 0.000 1.305 296 H CA -0.729 55.516 56.048 0.328 0.000 1.209 296 H CB 0.552 30.419 29.762 0.175 0.000 1.913 296 H HN 0.832 nan 8.280 nan 0.000 0.534 297 A N 2.739 125.420 122.820 -0.232 0.000 2.330 297 A HA 0.505 4.824 4.320 -0.001 0.000 0.327 297 A C -0.881 176.369 177.584 -0.557 0.000 1.155 297 A CA -0.740 50.795 52.037 -0.837 0.000 0.803 297 A CB 0.966 18.912 19.000 -1.757 0.000 1.208 297 A HN 0.739 nan 8.150 nan 0.000 0.477 298 H N 0.913 119.636 119.070 -0.579 0.000 2.492 298 H HA 0.529 5.085 4.556 -0.001 0.000 0.345 298 H C -1.655 173.182 175.328 -0.819 0.000 1.136 298 H CA -0.107 55.608 56.048 -0.555 0.000 1.202 298 H CB 1.568 30.858 29.762 -0.787 0.000 1.524 298 H HN 0.527 nan 8.280 nan 0.000 0.506 299 F N 2.038 121.711 119.950 -0.461 0.000 2.507 299 F HA 0.218 4.744 4.527 -0.001 0.000 0.328 299 F C -0.804 174.858 175.800 -0.231 0.000 1.136 299 F CA -0.810 56.971 58.000 -0.364 0.000 0.930 299 F CB 0.965 39.866 39.000 -0.165 0.000 1.166 299 F HN 0.401 nan 8.300 nan 0.000 0.436 300 Y N 3.677 124.024 120.300 0.079 0.000 2.842 300 Y HA 0.443 4.992 4.550 -0.001 0.000 0.334 300 Y C -2.646 173.069 175.900 -0.308 0.000 1.019 300 Y CA -3.700 54.316 58.100 -0.140 0.000 1.258 300 Y CB 0.503 38.728 38.460 -0.391 0.000 1.106 300 Y HN 0.273 nan 8.280 nan 0.000 0.545 301 P HA 0.293 nan 4.420 nan 0.000 0.294 301 P C -2.183 175.034 177.300 -0.137 0.000 1.294 301 P CA -2.132 60.886 63.100 -0.137 0.000 0.827 301 P CB 2.181 33.807 31.700 -0.123 0.000 0.992 302 P HA 0.012 nan 4.420 nan 0.000 0.226 302 P C 0.439 177.744 177.300 0.008 0.000 1.161 302 P CA 0.584 63.589 63.100 -0.157 0.000 0.804 302 P CB 0.471 31.980 31.700 -0.318 0.000 0.829 303 L N 0.391 121.555 121.223 -0.097 0.000 2.525 303 L HA -0.051 4.289 4.340 -0.001 0.000 0.278 303 L C 1.786 178.874 176.870 0.364 0.000 1.218 303 L CA 0.129 54.994 54.840 0.041 0.000 0.878 303 L CB 0.225 42.298 42.059 0.023 0.000 1.127 303 L HN -0.021 nan 8.230 nan 0.000 0.492 304 L N 2.773 124.126 121.223 0.217 0.000 2.769 304 L HA 0.203 4.542 4.340 -0.001 0.000 0.175 304 L C 2.049 179.124 176.870 0.342 0.000 1.099 304 L CA 0.565 55.598 54.840 0.321 0.000 0.876 304 L CB -0.116 41.983 42.059 0.067 0.000 1.498 304 L HN 0.454 nan 8.230 nan 0.000 0.499 305 R N -0.219 120.283 120.500 0.003 0.000 2.140 305 R HA 0.295 4.635 4.340 -0.001 0.000 0.213 305 R C 0.324 176.451 176.300 -0.288 0.000 1.059 305 R CA 0.849 56.932 56.100 -0.028 0.000 1.000 305 R CB 0.252 30.492 30.300 -0.100 0.000 0.910 305 R HN 0.595 nan 8.270 nan 0.000 0.455 306 S N -2.501 112.721 115.700 -0.796 0.000 2.714 306 S HA 0.344 4.813 4.470 -0.001 0.000 0.280 306 S C 0.118 174.038 174.600 -1.134 0.000 1.200 306 S CA -0.331 57.149 58.200 -1.200 0.000 0.900 306 S CB 0.827 63.780 63.200 -0.411 0.000 1.235 306 S HN -0.019 nan 8.310 nan 0.000 0.512 307 A N 0.570 123.023 122.820 -0.612 0.000 2.168 307 A HA 0.234 4.554 4.320 -0.001 0.000 0.215 307 A C 1.758 179.244 177.584 -0.164 0.000 1.152 307 A CA 1.818 53.706 52.037 -0.249 0.000 0.716 307 A CB -1.172 17.799 19.000 -0.047 0.000 0.794 307 A HN 1.588 nan 8.150 nan 0.000 0.465 308 T N -4.662 109.788 114.554 -0.172 0.000 3.043 308 T HA 0.438 4.788 4.350 -0.001 0.000 0.272 308 T C -0.151 174.511 174.700 -0.063 0.000 0.990 308 T CA 0.018 62.073 62.100 -0.075 0.000 0.897 308 T CB 0.166 69.024 68.868 -0.018 0.000 1.111 308 T HN -0.009 nan 8.240 nan 0.000 0.529 309 V N 3.196 123.010 119.914 -0.167 0.000 2.409 309 V HA 0.570 4.689 4.120 -0.001 0.000 0.290 309 V C -0.084 175.856 176.094 -0.258 0.000 1.017 309 V CA -1.201 60.971 62.300 -0.213 0.000 0.841 309 V CB 1.448 33.100 31.823 -0.285 0.000 1.003 309 V HN 0.620 nan 8.190 nan 0.000 0.426 310 R N 3.076 123.431 120.500 -0.243 0.000 2.797 310 R HA 0.828 5.167 4.340 -0.001 0.000 0.251 310 R C -0.545 175.591 176.300 -0.272 0.000 1.107 310 R CA -1.053 54.895 56.100 -0.253 0.000 1.084 310 R CB 1.280 31.379 30.300 -0.335 0.000 1.205 310 R HN 0.372 nan 8.270 nan 0.000 0.515 311 K N 0.848 121.165 120.400 -0.139 0.000 2.201 311 K HA 0.258 4.577 4.320 -0.001 0.000 0.278 311 K C -1.725 174.844 176.600 -0.052 0.000 1.027 311 K CA -0.290 55.973 56.287 -0.039 0.000 0.909 311 K CB 0.643 33.183 32.500 0.066 0.000 1.062 311 K HN 0.496 nan 8.250 nan 0.000 0.465 312 F N 4.274 124.256 119.950 0.053 0.000 2.375 312 F HA 0.386 4.912 4.527 -0.001 0.000 0.361 312 F C 0.252 176.076 175.800 0.040 0.000 1.117 312 F CA -0.670 57.398 58.000 0.113 0.000 1.037 312 F CB 1.444 40.533 39.000 0.149 0.000 1.192 312 F HN 0.364 nan 8.300 nan 0.000 0.452 313 M N 6.679 126.381 119.600 0.170 0.000 2.725 313 M HA 0.407 4.886 4.480 -0.001 0.000 0.322 313 M C -0.858 175.509 176.300 0.111 0.000 1.393 313 M CA -0.207 55.100 55.300 0.012 0.000 1.452 313 M CB -0.339 32.180 32.600 -0.135 0.000 1.242 313 M HN 0.494 nan 8.290 nan 0.000 0.487 314 V N 0.730 120.722 119.914 0.129 0.000 3.084 314 V HA 1.008 5.127 4.120 -0.001 0.000 0.311 314 V C 0.641 176.790 176.094 0.093 0.000 1.311 314 V CA -0.134 62.236 62.300 0.117 0.000 1.062 314 V CB 0.593 32.507 31.823 0.151 0.000 1.113 314 V HN 0.786 nan 8.190 nan 0.000 0.468 315 G N -0.075 108.770 108.800 0.074 0.000 2.660 315 G HA2 -0.449 3.510 3.960 -0.001 0.000 0.321 315 G HA3 -0.449 3.510 3.960 -0.001 0.000 0.321 315 G C 0.587 175.529 174.900 0.070 0.000 1.246 315 G CA 1.968 47.114 45.100 0.077 0.000 1.000 315 G HN 2.001 nan 8.290 nan 0.000 0.550 316 Y N 2.308 122.612 120.300 0.007 0.000 2.181 316 Y HA -0.158 4.392 4.550 -0.001 0.000 0.284 316 Y C 2.997 178.891 175.900 -0.009 0.000 1.179 316 Y CA 2.946 61.046 58.100 -0.001 0.000 1.179 316 Y CB -0.232 38.227 38.460 -0.001 0.000 0.973 316 Y HN 0.654 nan 8.280 nan 0.000 0.519 317 E N -0.541 119.728 120.200 0.115 0.000 2.153 317 E HA -0.226 4.123 4.350 -0.001 0.000 0.194 317 E C 2.125 178.681 176.600 -0.074 0.000 0.988 317 E CA 1.536 57.953 56.400 0.028 0.000 0.811 317 E CB -0.229 29.494 29.700 0.037 0.000 0.746 317 E HN 0.593 nan 8.360 nan 0.000 0.466 318 M N 0.071 119.637 119.600 -0.057 0.000 2.287 318 M HA -0.059 4.420 4.480 -0.001 0.000 0.266 318 M C 1.795 178.033 176.300 -0.104 0.000 1.079 318 M CA 0.743 56.008 55.300 -0.058 0.000 1.146 318 M CB 0.240 32.830 32.600 -0.018 0.000 1.374 318 M HN 0.070 nan 8.290 nan 0.000 0.435 319 L N -0.877 120.255 121.223 -0.152 0.000 2.492 319 L HA 0.111 4.450 4.340 -0.001 0.000 0.223 319 L C 1.696 178.403 176.870 -0.273 0.000 1.132 319 L CA 1.017 55.752 54.840 -0.176 0.000 0.850 319 L CB -1.080 40.885 42.059 -0.155 0.000 0.966 319 L HN 0.262 nan 8.230 nan 0.000 0.454 320 A N -0.487 122.076 122.820 -0.429 0.000 1.749 320 A HA 0.295 4.615 4.320 -0.001 0.000 0.187 320 A C 0.252 177.660 177.584 -0.294 0.000 1.742 320 A CA 0.134 51.889 52.037 -0.471 0.000 1.133 320 A CB 0.878 19.310 19.000 -0.948 0.000 0.996 320 A HN 0.232 nan 8.150 nan 0.000 0.585 321 E N -0.306 119.703 120.200 -0.319 0.000 2.401 321 E HA 0.386 4.735 4.350 -0.001 0.000 0.280 321 E C -1.480 175.158 176.600 0.063 0.000 1.039 321 E CA -0.469 55.908 56.400 -0.037 0.000 0.814 321 E CB 0.763 30.502 29.700 0.065 0.000 1.275 321 E HN 0.093 nan 8.360 nan 0.000 0.448 322 T N 2.348 116.912 114.554 0.017 0.000 2.928 322 T HA 0.032 4.381 4.350 -0.001 0.000 0.305 322 T C -0.257 174.455 174.700 0.020 0.000 1.035 322 T CA 0.146 62.227 62.100 -0.031 0.000 1.145 322 T CB 0.547 69.345 68.868 -0.118 0.000 0.963 322 T HN 0.347 nan 8.240 nan 0.000 0.545 323 Q N 3.356 123.149 119.800 -0.013 0.000 2.320 323 Q HA 0.233 4.572 4.340 -0.001 0.000 0.268 323 Q C -0.682 175.259 176.000 -0.099 0.000 1.023 323 Q CA -0.854 54.929 55.803 -0.034 0.000 0.744 323 Q CB 1.054 29.783 28.738 -0.016 0.000 1.246 323 Q HN 0.802 nan 8.270 nan 0.000 0.462 324 R N 2.403 122.834 120.500 -0.115 0.000 2.404 324 R HA 0.388 4.727 4.340 -0.001 0.000 0.291 324 R C -0.410 175.825 176.300 -0.110 0.000 1.025 324 R CA -0.502 55.519 56.100 -0.131 0.000 0.991 324 R CB 0.989 31.205 30.300 -0.140 0.000 1.053 324 R HN 0.409 nan 8.270 nan 0.000 0.479 325 D N 2.292 122.630 120.400 -0.104 0.000 2.354 325 D HA 0.072 4.711 4.640 -0.001 0.000 0.209 325 D C 0.643 176.889 176.300 -0.089 0.000 1.015 325 D CA 0.563 54.515 54.000 -0.079 0.000 0.867 325 D CB 0.304 41.071 40.800 -0.056 0.000 0.933 325 D HN 0.498 nan 8.370 nan 0.000 0.520 326 L N -1.429 119.729 121.223 -0.108 0.000 2.434 326 L HA 0.524 4.864 4.340 -0.001 0.000 0.260 326 L C -0.115 176.697 176.870 -0.096 0.000 0.983 326 L CA -0.982 53.795 54.840 -0.104 0.000 0.820 326 L CB 2.099 44.093 42.059 -0.108 0.000 1.361 326 L HN -0.264 nan 8.230 nan 0.000 0.410 327 T N -0.653 113.865 114.554 -0.059 0.000 2.828 327 T HA 0.479 4.828 4.350 -0.001 0.000 0.290 327 T C 1.281 175.966 174.700 -0.026 0.000 1.019 327 T CA 0.168 62.259 62.100 -0.015 0.000 1.031 327 T CB 1.523 70.415 68.868 0.040 0.000 1.001 327 T HN 0.933 nan 8.240 nan 0.000 0.531 328 A N 1.230 124.046 122.820 -0.006 0.000 1.902 328 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 328 A C 2.181 179.780 177.584 0.025 0.000 1.181 328 A CA 1.796 53.831 52.037 -0.003 0.000 0.623 328 A CB -1.042 17.955 19.000 -0.005 0.000 0.818 328 A HN 0.933 nan 8.150 nan 0.000 0.443 329 E N 0.171 120.399 120.200 0.046 0.000 2.051 329 E HA -0.198 4.151 4.350 -0.001 0.000 0.192 329 E C 2.193 178.813 176.600 0.033 0.000 0.991 329 E CA 1.679 58.106 56.400 0.045 0.000 0.799 329 E CB -0.390 29.344 29.700 0.056 0.000 0.748 329 E HN 0.766 nan 8.360 nan 0.000 0.449 330 Q N 0.048 119.861 119.800 0.022 0.000 2.170 330 Q HA -0.108 4.232 4.340 -0.001 0.000 0.203 330 Q C 2.161 178.202 176.000 0.068 0.000 0.976 330 Q CA 1.371 57.191 55.803 0.028 0.000 0.858 330 Q CB -0.219 28.523 28.738 0.006 0.000 0.907 330 Q HN 0.310 nan 8.270 nan 0.000 0.433 331 A N 1.238 124.087 122.820 0.048 0.000 1.855 331 A HA -0.092 4.227 4.320 -0.001 0.000 0.215 331 A C 2.356 180.072 177.584 0.220 0.000 1.191 331 A CA 1.480 53.601 52.037 0.140 0.000 0.613 331 A CB -0.966 17.986 19.000 -0.080 0.000 0.829 331 A HN 0.387 nan 8.150 nan 0.000 0.442 332 A N -0.144 122.742 122.820 0.110 0.000 1.892 332 A HA -0.243 4.076 4.320 -0.001 0.000 0.218 332 A C 1.964 179.568 177.584 0.034 0.000 1.188 332 A CA 2.428 54.502 52.037 0.062 0.000 0.631 332 A CB -0.612 18.404 19.000 0.026 0.000 0.822 332 A HN 0.572 nan 8.150 nan 0.000 0.447 333 E N 0.108 120.330 120.200 0.037 0.000 2.085 333 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 333 E C 2.154 178.757 176.600 0.005 0.000 0.994 333 E CA 1.587 57.995 56.400 0.014 0.000 0.801 333 E CB -0.207 29.504 29.700 0.018 0.000 0.743 333 E HN 0.497 nan 8.360 nan 0.000 0.453 334 R N -0.075 120.455 120.500 0.049 0.000 2.096 334 R HA -0.064 4.275 4.340 -0.001 0.000 0.235 334 R C 2.593 178.820 176.300 -0.122 0.000 1.127 334 R CA 1.122 57.220 56.100 -0.003 0.000 0.968 334 R CB -0.745 29.621 30.300 0.111 0.000 0.861 334 R HN 0.331 nan 8.270 nan 0.000 0.440 335 L N 0.184 121.350 121.223 -0.095 0.000 2.056 335 L HA -0.114 4.225 4.340 -0.001 0.000 0.207 335 L C 2.720 179.485 176.870 -0.175 0.000 1.078 335 L CA 1.278 56.002 54.840 -0.192 0.000 0.749 335 L CB -0.341 41.630 42.059 -0.146 0.000 0.901 335 L HN 0.108 nan 8.230 nan 0.000 0.433 336 R N -0.239 120.192 120.500 -0.114 0.000 2.148 336 R HA -0.091 4.248 4.340 -0.001 0.000 0.227 336 R C 2.229 178.472 176.300 -0.095 0.000 1.103 336 R CA 1.085 57.126 56.100 -0.098 0.000 0.983 336 R CB -0.289 29.971 30.300 -0.066 0.000 0.874 336 R HN 0.333 nan 8.270 nan 0.000 0.451 337 A N 0.888 123.650 122.820 -0.097 0.000 2.172 337 A HA -0.010 4.309 4.320 -0.001 0.000 0.216 337 A C 1.122 178.642 177.584 -0.106 0.000 1.154 337 A CA 0.601 52.584 52.037 -0.090 0.000 0.701 337 A CB -0.234 18.713 19.000 -0.087 0.000 0.789 337 A HN 0.158 nan 8.150 nan 0.000 0.465 338 V N -3.370 116.461 119.914 -0.138 0.000 3.096 338 V HA 0.685 4.805 4.120 -0.001 0.000 0.319 338 V C 0.458 176.484 176.094 -0.114 0.000 1.082 338 V CA -0.535 61.681 62.300 -0.140 0.000 1.022 338 V CB 1.165 32.870 31.823 -0.197 0.000 1.103 338 V HN 0.160 nan 8.190 nan 0.000 0.455 339 S N 0.621 116.266 115.700 -0.092 0.000 2.593 339 S HA 0.182 4.651 4.470 -0.001 0.000 0.269 339 S C 0.567 175.121 174.600 -0.077 0.000 1.334 339 S CA 0.275 58.434 58.200 -0.069 0.000 1.015 339 S CB 0.609 63.781 63.200 -0.046 0.000 0.912 339 S HN 1.144 nan 8.310 nan 0.000 0.541 340 D N 2.224 122.584 120.400 -0.065 0.000 2.388 340 D HA 0.159 4.799 4.640 -0.001 0.000 0.221 340 D C 0.039 176.319 176.300 -0.033 0.000 1.133 340 D CA -0.018 53.941 54.000 -0.068 0.000 0.831 340 D CB -0.374 40.379 40.800 -0.079 0.000 0.962 340 D HN 0.400 nan 8.370 nan 0.000 0.502 341 I N 1.349 121.907 120.570 -0.020 0.000 2.339 341 I HA 0.079 4.248 4.170 -0.001 0.000 0.290 341 I C 0.380 176.510 176.117 0.022 0.000 0.994 341 I CA -0.950 60.353 61.300 0.005 0.000 1.191 341 I CB 1.140 39.141 38.000 0.001 0.000 1.343 341 I HN 0.067 nan 8.210 nan 0.000 0.458 342 H N 7.442 126.485 119.070 -0.045 0.000 3.187 342 H HA -0.105 4.450 4.556 -0.001 0.000 0.286 342 H C 0.922 176.191 175.328 -0.098 0.000 0.944 342 H CA 0.529 56.526 56.048 -0.084 0.000 1.429 342 H CB 0.600 30.271 29.762 -0.152 0.000 1.483 342 H HN 0.618 nan 8.280 nan 0.000 0.555 343 F N 4.397 124.086 119.950 -0.436 0.000 2.380 343 F HA -0.202 4.324 4.527 -0.001 0.000 0.299 343 F C 1.117 176.888 175.800 -0.048 0.000 1.064 343 F CA 1.146 59.009 58.000 -0.228 0.000 1.432 343 F CB -0.190 38.666 39.000 -0.241 0.000 1.089 343 F HN 0.478 nan 8.300 nan 0.000 0.562 344 R N -0.208 120.095 120.500 -0.328 0.000 2.661 344 R HA 0.342 4.681 4.340 -0.001 0.000 0.429 344 R C -0.271 176.026 176.300 -0.004 0.000 1.044 344 R CA -0.514 55.514 56.100 -0.119 0.000 1.065 344 R CB -0.195 29.969 30.300 -0.226 0.000 1.377 344 R HN 0.335 nan 8.270 nan 0.000 0.600 345 E N 0.000 120.220 120.200 0.033 0.000 2.725 345 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 345 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 345 E CB 0.000 29.708 29.700 0.013 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440