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_D 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 0.000 174.718 174.700 0.030 0.000 1.109 2 T CA 0.000 62.116 62.100 0.027 0.000 1.349 2 T CB 0.000 68.893 68.868 0.042 0.000 0.612 3 Q N 1.749 121.595 119.800 0.077 0.000 2.288 3 Q HA 0.473 4.813 4.340 -0.000 0.000 0.254 3 Q C -0.684 175.431 176.000 0.191 0.000 0.932 3 Q CA -0.536 55.334 55.803 0.113 0.000 0.902 3 Q CB 0.536 29.333 28.738 0.097 0.000 1.203 3 Q HN 0.627 nan 8.270 nan 0.000 0.415 4 F N 4.647 124.627 119.950 0.051 0.000 2.572 4 F HA 0.137 4.664 4.527 -0.000 0.000 0.370 4 F C -0.435 175.545 175.800 0.300 0.000 1.103 4 F CA 0.318 58.414 58.000 0.160 0.000 1.286 4 F CB 0.511 39.535 39.000 0.039 0.000 1.105 4 F HN 0.503 nan 8.300 nan 0.000 0.583 5 N N 7.781 126.293 118.700 -0.314 0.000 2.519 5 N HA 0.325 5.064 4.740 -0.000 0.000 0.286 5 N C -2.243 172.663 175.510 -1.007 0.000 1.079 5 N CA -2.170 50.496 53.050 -0.641 0.000 0.878 5 N CB 2.161 40.389 38.487 -0.432 0.000 1.375 5 N HN 0.186 nan 8.380 nan 0.000 0.514 6 P HA -0.149 nan 4.420 nan 0.000 0.217 6 P C 1.304 178.446 177.300 -0.263 0.000 1.148 6 P CA 1.162 63.905 63.100 -0.595 0.000 0.828 6 P CB 0.227 31.774 31.700 -0.256 0.000 0.783 7 V N -4.327 115.413 119.914 -0.290 0.000 3.541 7 V HA 0.111 4.231 4.120 -0.000 0.000 0.267 7 V C 1.586 177.453 176.094 -0.379 0.000 1.213 7 V CA 1.588 63.741 62.300 -0.244 0.000 1.149 7 V CB -0.790 30.933 31.823 -0.167 0.000 0.822 7 V HN -0.073 nan 8.190 nan 0.000 0.462 8 D N -0.602 119.510 120.400 -0.479 0.000 2.455 8 D HA 0.158 4.798 4.640 -0.000 0.000 0.228 8 D C 0.187 176.190 176.300 -0.494 0.000 1.070 8 D CA 0.276 53.965 54.000 -0.518 0.000 0.881 8 D CB 0.291 40.685 40.800 -0.676 0.000 1.087 8 D HN 0.721 nan 8.370 nan 0.000 0.498 9 H N 0.037 119.024 119.070 -0.138 0.000 2.489 9 H HA 0.445 5.001 4.556 -0.000 0.000 0.343 9 H C -2.239 173.248 175.328 0.266 0.000 1.086 9 H CA -2.074 54.002 56.048 0.046 0.000 1.198 9 H CB 1.884 31.673 29.762 0.045 0.000 1.490 9 H HN -0.096 nan 8.280 nan 0.000 0.504 10 P HA 0.041 nan 4.420 nan 0.000 0.272 10 P C -0.640 176.924 177.300 0.440 0.000 1.223 10 P CA 0.347 63.610 63.100 0.272 0.000 0.784 10 P CB 0.687 32.463 31.700 0.127 0.000 0.923 11 H N -0.452 118.737 119.070 0.198 0.000 2.917 11 H HA 0.501 5.057 4.556 -0.000 0.000 0.299 11 H C -1.135 174.282 175.328 0.148 0.000 1.418 11 H CA -1.026 55.130 56.048 0.179 0.000 1.138 11 H CB 0.750 30.691 29.762 0.299 0.000 1.830 11 H HN 0.299 nan 8.280 nan 0.000 0.514 12 R N 0.690 121.299 120.500 0.183 0.000 2.711 12 R HA 0.701 5.041 4.340 -0.000 0.000 0.284 12 R C -0.343 176.300 176.300 0.573 0.000 0.968 12 R CA -0.958 55.296 56.100 0.257 0.000 0.924 12 R CB 2.381 32.791 30.300 0.184 0.000 1.162 12 R HN 0.503 nan 8.270 nan 0.000 0.465 13 R N 1.213 122.049 120.500 0.560 0.000 2.686 13 R HA 0.251 4.591 4.340 -0.000 0.000 0.286 13 R C -1.384 175.087 176.300 0.285 0.000 0.969 13 R CA -0.948 55.448 56.100 0.493 0.000 0.898 13 R CB 1.815 32.208 30.300 0.154 0.000 1.183 13 R HN 0.496 nan 8.270 nan 0.000 0.456 14 Y N 2.253 122.422 120.300 -0.218 0.000 2.316 14 Y HA 0.152 4.702 4.550 -0.000 0.000 0.331 14 Y C -0.160 175.541 175.900 -0.331 0.000 1.083 14 Y CA -0.643 56.983 58.100 -0.791 0.000 1.206 14 Y CB 0.817 38.537 38.460 -1.234 0.000 1.195 14 Y HN 0.467 nan 8.280 nan 0.000 0.497 15 N N 8.367 126.452 118.700 -1.025 0.000 2.462 15 N HA 0.226 4.966 4.740 -0.000 0.000 0.242 15 N C -2.216 172.392 175.510 -1.503 0.000 1.010 15 N CA -2.477 49.879 53.050 -1.157 0.000 0.939 15 N CB 1.364 39.387 38.487 -0.773 0.000 1.127 15 N HN 0.394 nan 8.380 nan 0.000 0.509 16 P HA -0.041 nan 4.420 nan 0.000 0.233 16 P C 1.240 178.135 177.300 -0.675 0.000 1.167 16 P CA 0.616 63.219 63.100 -0.829 0.000 0.770 16 P CB 0.566 31.932 31.700 -0.556 0.000 0.837 17 L N -0.230 120.513 121.223 -0.800 0.000 2.418 17 L HA 0.023 4.363 4.340 -0.000 0.000 0.218 17 L C 1.999 178.653 176.870 -0.360 0.000 1.125 17 L CA 1.820 56.361 54.840 -0.498 0.000 0.835 17 L CB -0.518 41.304 42.059 -0.394 0.000 0.953 17 L HN 0.153 nan 8.230 nan 0.000 0.454 18 T N -6.198 108.093 114.554 -0.438 0.000 3.041 18 T HA 0.211 4.561 4.350 -0.000 0.000 0.276 18 T C 1.241 175.753 174.700 -0.312 0.000 0.948 18 T CA 0.403 62.321 62.100 -0.303 0.000 0.885 18 T CB 0.829 69.546 68.868 -0.251 0.000 1.175 18 T HN 0.217 nan 8.240 nan 0.000 0.529 19 G N 1.612 110.106 108.800 -0.511 0.000 2.249 19 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.273 19 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.273 19 G C -0.321 174.429 174.900 -0.250 0.000 1.036 19 G CA 0.379 45.269 45.100 -0.349 0.000 0.824 19 G HN 0.740 nan 8.290 nan 0.000 0.504 20 Q N -1.875 117.625 119.800 -0.501 0.000 2.399 20 Q HA 0.632 4.972 4.340 -0.000 0.000 0.276 20 Q C -0.468 175.356 176.000 -0.293 0.000 1.098 20 Q CA -0.962 54.714 55.803 -0.212 0.000 0.827 20 Q CB 1.505 30.168 28.738 -0.125 0.000 1.386 20 Q HN 0.329 nan 8.270 nan 0.000 0.443 21 W N 0.978 122.299 121.300 0.035 0.000 2.509 21 W HA 0.570 5.230 4.660 -0.000 0.000 0.351 21 W C -0.599 175.936 176.519 0.026 0.000 1.107 21 W CA -0.330 57.065 57.345 0.084 0.000 1.264 21 W CB 0.739 30.280 29.460 0.135 0.000 1.312 21 W HN 0.362 nan 8.180 nan 0.000 0.608 22 I N 2.655 123.401 120.570 0.294 0.000 2.447 22 I HA 0.211 4.381 4.170 -0.000 0.000 0.287 22 I C -0.904 175.285 176.117 0.120 0.000 1.023 22 I CA -0.816 60.564 61.300 0.134 0.000 1.083 22 I CB 1.335 39.366 38.000 0.053 0.000 1.245 22 I HN 0.086 nan 8.210 nan 0.000 0.434 23 L N 8.279 129.543 121.223 0.069 0.000 2.305 23 L HA 0.623 4.963 4.340 -0.000 0.000 0.281 23 L C -0.747 176.069 176.870 -0.091 0.000 1.085 23 L CA -0.066 54.780 54.840 0.011 0.000 0.813 23 L CB 1.184 43.269 42.059 0.044 0.000 1.157 23 L HN 0.362 nan 8.230 nan 0.000 0.436 24 V N 4.477 124.266 119.914 -0.208 0.000 2.384 24 V HA 0.503 4.623 4.120 -0.000 0.000 0.287 24 V C 0.081 176.055 176.094 -0.200 0.000 1.020 24 V CA -0.362 61.766 62.300 -0.287 0.000 0.850 24 V CB 1.289 32.743 31.823 -0.615 0.000 0.987 24 V HN 0.839 nan 8.190 nan 0.000 0.436 25 S N 6.495 122.119 115.700 -0.127 0.000 2.279 25 S HA 0.392 4.862 4.470 -0.000 0.000 0.176 25 S C -1.387 173.161 174.600 -0.087 0.000 1.554 25 S CA -1.131 57.025 58.200 -0.073 0.000 1.242 25 S CB 1.167 64.330 63.200 -0.061 0.000 1.163 25 S HN 0.666 nan 8.310 nan 0.000 0.449 26 P HA -0.110 nan 4.420 nan 0.000 0.227 26 P C 0.439 177.559 177.300 -0.300 0.000 1.145 26 P CA 1.180 64.141 63.100 -0.231 0.000 0.769 26 P CB -0.078 31.449 31.700 -0.289 0.000 0.769 27 H N -1.849 117.212 119.070 -0.015 0.000 2.755 27 H HA 0.268 4.824 4.556 -0.000 0.000 0.273 27 H C 1.894 177.222 175.328 0.001 0.000 1.055 27 H CA -0.265 55.778 56.048 -0.008 0.000 1.191 27 H CB 0.329 30.087 29.762 -0.008 0.000 1.536 27 H HN 0.025 nan 8.280 nan 0.000 0.529 28 R N 1.024 121.571 120.500 0.078 0.000 2.127 28 R HA -0.030 4.310 4.340 -0.000 0.000 0.238 28 R C 1.937 178.278 176.300 0.068 0.000 1.134 28 R CA 1.003 57.139 56.100 0.060 0.000 0.975 28 R CB -0.277 30.034 30.300 0.020 0.000 0.865 28 R HN 0.232 nan 8.270 nan 0.000 0.447 29 A N 1.062 123.916 122.820 0.057 0.000 2.172 29 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 29 A C 1.833 179.466 177.584 0.081 0.000 1.154 29 A CA 0.938 53.011 52.037 0.060 0.000 0.701 29 A CB -0.206 18.818 19.000 0.039 0.000 0.789 29 A HN 0.219 nan 8.150 nan 0.000 0.465 30 K N 0.249 120.702 120.400 0.089 0.000 2.362 30 K HA -0.094 4.226 4.320 -0.000 0.000 0.200 30 K C 0.997 177.644 176.600 0.078 0.000 1.046 30 K CA 0.459 56.794 56.287 0.081 0.000 0.952 30 K CB -0.133 32.414 32.500 0.077 0.000 0.753 30 K HN 0.738 nan 8.250 nan 0.000 0.466 31 R N 2.230 122.785 120.500 0.092 0.000 2.641 31 R HA 0.129 4.469 4.340 -0.000 0.000 0.269 31 R C -2.538 173.842 176.300 0.132 0.000 1.074 31 R CA -1.493 54.667 56.100 0.099 0.000 1.133 31 R CB -0.492 29.871 30.300 0.104 0.000 1.029 31 R HN -0.227 nan 8.270 nan 0.000 0.488 32 P HA -0.052 nan 4.420 nan 0.000 0.271 32 P C -1.172 176.246 177.300 0.197 0.000 1.216 32 P CA -0.047 63.125 63.100 0.120 0.000 0.771 32 P CB 0.426 32.158 31.700 0.053 0.000 0.864 33 W N 4.792 126.101 121.300 0.015 0.000 2.338 33 W HA 0.225 4.885 4.660 -0.000 0.000 0.315 33 W C -0.684 175.840 176.519 0.008 0.000 1.005 33 W CA -0.482 56.873 57.345 0.016 0.000 1.380 33 W CB 1.392 30.874 29.460 0.036 0.000 1.235 33 W HN 0.430 nan 8.180 nan 0.000 0.409 34 Q N 3.944 123.393 119.800 -0.584 0.000 2.206 34 Q HA 0.217 4.557 4.340 -0.000 0.000 0.265 34 Q C 0.811 176.360 176.000 -0.751 0.000 0.866 34 Q CA -0.265 55.244 55.803 -0.491 0.000 1.073 34 Q CB 1.508 30.074 28.738 -0.286 0.000 1.165 34 Q HN 0.500 nan 8.270 nan 0.000 0.465 35 G N 0.608 108.490 108.800 -1.529 0.000 2.736 35 G HA2 0.628 4.588 3.960 -0.000 0.000 0.229 35 G HA3 0.628 4.588 3.960 -0.000 0.000 0.229 35 G C -0.400 174.394 174.900 -0.175 0.000 1.380 35 G CA -0.392 44.059 45.100 -1.081 0.000 1.040 35 G HN 0.315 nan 8.290 nan 0.000 0.568 36 A N -1.137 121.792 122.820 0.181 0.000 2.547 36 A HA 0.467 4.787 4.320 -0.000 0.000 0.233 36 A C 0.001 177.889 177.584 0.506 0.000 1.067 36 A CA 0.502 52.753 52.037 0.356 0.000 0.763 36 A CB 0.164 19.425 19.000 0.435 0.000 1.007 36 A HN 0.375 nan 8.150 nan 0.000 0.506 37 Q N 1.040 121.020 119.800 0.299 0.000 2.310 37 Q HA 0.316 4.656 4.340 -0.000 0.000 0.270 37 Q C -0.974 175.117 176.000 0.151 0.000 1.025 37 Q CA -0.578 55.357 55.803 0.220 0.000 0.772 37 Q CB 1.852 30.678 28.738 0.147 0.000 1.253 37 Q HN 0.750 nan 8.270 nan 0.000 0.450 38 E N 1.504 121.766 120.200 0.103 0.000 2.331 38 E HA 0.236 4.586 4.350 -0.000 0.000 0.272 38 E C -0.426 176.192 176.600 0.031 0.000 1.036 38 E CA -0.123 56.307 56.400 0.049 0.000 0.864 38 E CB 0.822 30.515 29.700 -0.010 0.000 1.035 38 E HN 0.291 nan 8.360 nan 0.000 0.408 39 T N 5.078 119.648 114.554 0.027 0.000 2.762 39 T HA 0.306 4.656 4.350 -0.000 0.000 0.303 39 T C -2.014 172.695 174.700 0.015 0.000 0.977 39 T CA -1.331 60.784 62.100 0.024 0.000 0.961 39 T CB 0.446 69.331 68.868 0.029 0.000 0.944 39 T HN 0.180 nan 8.240 nan 0.000 0.481 40 P HA 0.323 nan 4.420 nan 0.000 0.269 40 P C -0.339 176.980 177.300 0.033 0.000 1.217 40 P CA -0.595 62.520 63.100 0.026 0.000 0.783 40 P CB 0.370 32.093 31.700 0.039 0.000 0.898 41 A N 1.885 124.730 122.820 0.041 0.000 2.462 41 A HA 0.103 4.423 4.320 -0.000 0.000 0.243 41 A C 0.496 178.113 177.584 0.054 0.000 1.076 41 A CA -0.294 51.767 52.037 0.040 0.000 0.773 41 A CB -0.193 18.828 19.000 0.035 0.000 1.010 41 A HN 0.510 nan 8.150 nan 0.000 0.493 42 K N 1.915 122.340 120.400 0.042 0.000 2.278 42 K HA 0.036 4.356 4.320 -0.000 0.000 0.289 42 K C 1.039 177.669 176.600 0.050 0.000 1.080 42 K CA 0.037 56.352 56.287 0.046 0.000 0.934 42 K CB 0.390 32.913 32.500 0.038 0.000 1.093 42 K HN 0.828 nan 8.250 nan 0.000 0.459 43 Q N 1.396 121.237 119.800 0.069 0.000 2.297 43 Q HA -0.079 4.261 4.340 -0.000 0.000 0.208 43 Q C 0.315 176.345 176.000 0.049 0.000 0.981 43 Q CA 0.865 56.714 55.803 0.075 0.000 0.876 43 Q CB -0.062 28.741 28.738 0.108 0.000 0.921 43 Q HN 0.188 nan 8.270 nan 0.000 0.446 44 V N 2.269 122.210 119.914 0.045 0.000 2.304 44 V HA 0.345 4.465 4.120 -0.000 0.000 0.262 44 V C -0.441 175.675 176.094 0.038 0.000 1.061 44 V CA -0.202 62.120 62.300 0.037 0.000 0.872 44 V CB -0.036 31.808 31.823 0.036 0.000 1.077 44 V HN 0.248 nan 8.190 nan 0.000 0.480 45 L N 6.420 127.665 121.223 0.038 0.000 2.376 45 L HA 0.694 5.034 4.340 -0.000 0.000 0.258 45 L C -2.483 174.424 176.870 0.061 0.000 1.013 45 L CA -1.748 53.129 54.840 0.062 0.000 0.822 45 L CB 3.055 45.161 42.059 0.078 0.000 1.388 45 L HN 0.358 nan 8.230 nan 0.000 0.413 46 P HA 0.293 nan 4.420 nan 0.000 0.292 46 P C 0.011 177.360 177.300 0.082 0.000 1.283 46 P CA -0.583 62.547 63.100 0.051 0.000 0.835 46 P CB 1.790 33.498 31.700 0.013 0.000 1.017 47 A N 1.624 124.485 122.820 0.068 0.000 2.076 47 A HA -0.146 4.174 4.320 -0.000 0.000 0.220 47 A C 0.997 178.668 177.584 0.145 0.000 1.160 47 A CA 1.403 53.491 52.037 0.086 0.000 0.653 47 A CB -0.843 18.192 19.000 0.057 0.000 0.801 47 A HN 0.722 nan 8.150 nan 0.000 0.455 48 H N -0.861 118.206 119.070 -0.005 0.000 2.717 48 H HA 0.443 4.999 4.556 -0.000 0.000 0.366 48 H C -2.110 173.121 175.328 -0.162 0.000 1.132 48 H CA -0.611 55.402 56.048 -0.058 0.000 1.180 48 H CB 1.786 31.514 29.762 -0.056 0.000 1.678 48 H HN 0.169 nan 8.280 nan 0.000 0.537 49 D N 6.567 126.363 120.400 -1.006 0.000 2.346 49 D HA 0.162 4.802 4.640 -0.000 0.000 0.255 49 D C -1.933 173.908 176.300 -0.765 0.000 1.276 49 D CA -1.942 51.601 54.000 -0.762 0.000 0.941 49 D CB 1.789 42.070 40.800 -0.865 0.000 1.199 49 D HN 0.299 nan 8.370 nan 0.000 0.537 50 P HA -0.146 nan 4.420 nan 0.000 0.220 50 P C 0.424 177.617 177.300 -0.177 0.000 1.144 50 P CA 1.117 64.188 63.100 -0.049 0.000 0.808 50 P CB 0.491 32.199 31.700 0.013 0.000 0.763 51 D N -2.426 117.801 120.400 -0.288 0.000 2.433 51 D HA 0.054 4.694 4.640 -0.000 0.000 0.211 51 D C -0.030 175.975 176.300 -0.490 0.000 1.114 51 D CA -0.164 53.634 54.000 -0.338 0.000 0.837 51 D CB -0.298 40.353 40.800 -0.248 0.000 0.984 51 D HN 0.102 nan 8.370 nan 0.000 0.505 52 C N 0.984 120.022 119.300 -0.438 0.000 2.394 52 C HA 0.187 4.647 4.460 -0.000 0.000 0.362 52 C C 1.654 176.479 174.990 -0.276 0.000 1.268 52 C CA -0.483 58.340 59.018 -0.325 0.000 1.828 52 C CB -1.438 26.162 27.740 -0.234 0.000 2.442 52 C HN 0.173 nan 8.230 nan 0.000 0.549 53 F N 3.654 123.606 119.950 0.004 0.000 2.451 53 F HA 0.011 4.538 4.527 0.000 0.000 0.299 53 F C 1.668 177.450 175.800 -0.030 0.000 1.101 53 F CA 0.855 58.854 58.000 -0.001 0.000 1.436 53 F CB -0.306 38.720 39.000 0.043 0.000 1.074 53 F HN 0.457 nan 8.300 nan 0.000 0.553 54 L N -1.657 119.628 121.223 0.104 0.000 2.616 54 L HA 0.135 4.475 4.340 -0.000 0.000 0.229 54 L C 0.561 177.292 176.870 -0.232 0.000 1.110 54 L CA 0.070 54.889 54.840 -0.036 0.000 0.884 54 L CB -0.286 41.717 42.059 -0.092 0.000 1.115 54 L HN -0.020 nan 8.230 nan 0.000 0.481 55 C N 0.962 120.177 119.300 -0.141 0.000 2.601 55 C HA 0.612 5.072 4.460 -0.000 0.000 0.409 55 C C 1.218 176.273 174.990 0.109 0.000 1.293 55 C CA -1.356 57.634 59.018 -0.047 0.000 2.101 55 C CB 0.106 27.718 27.740 -0.213 0.000 2.639 55 C HN 0.505 nan 8.230 nan 0.000 0.592 56 A N 3.183 126.027 122.820 0.040 0.000 2.565 56 A HA 0.420 4.740 4.320 -0.000 0.000 0.237 56 A C 1.494 179.067 177.584 -0.018 0.000 1.053 56 A CA 0.882 52.838 52.037 -0.135 0.000 0.755 56 A CB -0.531 18.090 19.000 -0.631 0.000 0.980 56 A HN 2.287 nan 8.150 nan 0.000 0.506 57 G N 2.030 110.805 108.800 -0.041 0.000 2.257 57 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.267 57 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.267 57 G C 0.324 175.225 174.900 0.002 0.000 0.984 57 G CA 0.571 45.646 45.100 -0.043 0.000 0.626 57 G HN 0.896 nan 8.290 nan 0.000 0.540 58 N N -0.261 118.467 118.700 0.046 0.000 2.445 58 N HA 0.504 5.244 4.740 -0.000 0.000 0.264 58 N C 0.233 175.760 175.510 0.027 0.000 1.227 58 N CA -0.335 52.734 53.050 0.032 0.000 0.963 58 N CB 1.493 39.974 38.487 -0.010 0.000 1.188 58 N HN 0.097 nan 8.380 nan 0.000 0.491 59 V N 1.547 121.489 119.914 0.047 0.000 2.607 59 V HA 0.242 4.362 4.120 -0.000 0.000 0.289 59 V C 0.821 177.068 176.094 0.255 0.000 1.053 59 V CA -0.358 61.999 62.300 0.094 0.000 0.996 59 V CB 0.690 32.562 31.823 0.082 0.000 0.995 59 V HN 0.511 nan 8.190 nan 0.000 0.476 60 R N 2.492 123.107 120.500 0.193 0.000 2.549 60 R HA 0.312 4.652 4.340 -0.000 0.000 0.259 60 R C 0.992 177.342 176.300 0.084 0.000 1.095 60 R CA -0.587 55.642 56.100 0.215 0.000 1.148 60 R CB 0.768 31.053 30.300 -0.025 0.000 1.181 60 R HN 0.513 nan 8.270 nan 0.000 0.571 61 V N 1.056 120.776 119.914 -0.323 0.000 2.828 61 V HA -0.195 3.925 4.120 -0.000 0.000 0.260 61 V C 1.725 177.782 176.094 -0.061 0.000 1.101 61 V CA 2.565 64.703 62.300 -0.271 0.000 1.123 61 V CB -0.632 30.920 31.823 -0.451 0.000 0.704 61 V HN 1.002 nan 8.190 nan 0.000 0.493 62 T N -3.599 110.916 114.554 -0.064 0.000 3.081 62 T HA 0.356 4.706 4.350 -0.000 0.000 0.250 62 T C 1.607 176.294 174.700 -0.020 0.000 1.100 62 T CA 0.820 62.884 62.100 -0.059 0.000 1.038 62 T CB 0.570 69.381 68.868 -0.095 0.000 0.962 62 T HN 1.161 nan 8.240 nan 0.000 0.516 63 G N 1.415 110.222 108.800 0.012 0.000 2.213 63 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.236 63 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.236 63 G C -0.252 174.656 174.900 0.015 0.000 0.991 63 G CA -0.114 45.003 45.100 0.028 0.000 0.629 63 G HN 0.559 nan 8.290 nan 0.000 0.517 64 D N 2.007 122.403 120.400 -0.008 0.000 2.487 64 D HA 0.297 4.937 4.640 -0.000 0.000 0.243 64 D C 0.938 177.226 176.300 -0.020 0.000 1.154 64 D CA 0.768 54.754 54.000 -0.023 0.000 0.876 64 D CB 0.668 41.437 40.800 -0.051 0.000 1.161 64 D HN 0.744 nan 8.370 nan 0.000 0.478 65 K N 1.595 121.985 120.400 -0.017 0.000 2.211 65 K HA 0.310 4.630 4.320 -0.000 0.000 0.275 65 K C -0.152 176.417 176.600 -0.053 0.000 1.024 65 K CA -0.843 55.430 56.287 -0.023 0.000 0.887 65 K CB 1.127 33.617 32.500 -0.016 0.000 1.084 65 K HN 0.045 nan 8.250 nan 0.000 0.463 66 N N 3.975 122.622 118.700 -0.088 0.000 2.530 66 N HA 0.259 4.999 4.740 -0.000 0.000 0.273 66 N C -2.248 173.158 175.510 -0.174 0.000 1.173 66 N CA -1.590 51.339 53.050 -0.202 0.000 0.967 66 N CB 0.580 38.966 38.487 -0.168 0.000 1.109 66 N HN 0.519 nan 8.380 nan 0.000 0.453 67 P HA 0.101 nan 4.420 nan 0.000 0.277 67 P C -0.543 176.710 177.300 -0.078 0.000 1.271 67 P CA -0.357 62.667 63.100 -0.125 0.000 0.795 67 P CB 0.546 32.189 31.700 -0.095 0.000 1.101 68 D N -0.007 120.350 120.400 -0.072 0.000 2.551 68 D HA 0.079 4.719 4.640 -0.000 0.000 0.223 68 D C -0.161 176.083 176.300 -0.093 0.000 1.144 68 D CA -0.350 53.579 54.000 -0.118 0.000 1.025 68 D CB -1.175 39.559 40.800 -0.110 0.000 1.085 68 D HN 0.174 nan 8.370 nan 0.000 0.506 69 Y N 0.567 120.785 120.300 -0.137 0.000 2.357 69 Y HA 0.464 5.014 4.550 0.000 0.000 0.340 69 Y C 0.160 176.057 175.900 -0.005 0.000 1.260 69 Y CA -1.020 57.032 58.100 -0.079 0.000 1.425 69 Y CB 0.441 38.834 38.460 -0.113 0.000 1.326 69 Y HN 0.098 nan 8.280 nan 0.000 0.580 70 T N 0.313 114.983 114.554 0.194 0.000 2.861 70 T HA 0.681 5.031 4.350 -0.000 0.000 0.287 70 T C 0.359 175.199 174.700 0.233 0.000 1.003 70 T CA -0.211 61.964 62.100 0.124 0.000 0.977 70 T CB 1.010 69.918 68.868 0.067 0.000 0.996 70 T HN 1.921 nan 8.240 nan 0.000 0.448 71 G N 2.831 111.749 108.800 0.196 0.000 2.547 71 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.271 71 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.271 71 G C 0.227 175.311 174.900 0.306 0.000 1.209 71 G CA 0.229 45.441 45.100 0.187 0.000 0.959 71 G HN 1.988 nan 8.290 nan 0.000 0.563 72 T N -2.121 112.556 114.554 0.205 0.000 2.828 72 T HA 0.526 4.876 4.350 -0.000 0.000 0.290 72 T C -0.504 174.288 174.700 0.153 0.000 1.019 72 T CA 0.662 62.875 62.100 0.188 0.000 1.031 72 T CB 1.963 70.886 68.868 0.091 0.000 1.001 72 T HN 1.744 nan 8.240 nan 0.000 0.531 73 Y N 0.804 120.987 120.300 -0.194 0.000 2.361 73 Y HA 0.547 5.097 4.550 -0.000 0.000 0.328 73 Y C -1.598 174.210 175.900 -0.153 0.000 1.044 73 Y CA -1.536 56.337 58.100 -0.380 0.000 1.085 73 Y CB 1.393 39.194 38.460 -1.099 0.000 1.194 73 Y HN 0.694 nan 8.280 nan 0.000 0.438 74 V N 8.039 127.642 119.914 -0.518 0.000 2.495 74 V HA 0.648 4.768 4.120 -0.000 0.000 0.298 74 V C -0.830 174.872 176.094 -0.655 0.000 1.031 74 V CA -0.737 61.269 62.300 -0.490 0.000 0.871 74 V CB 1.225 32.894 31.823 -0.257 0.000 0.988 74 V HN 0.625 nan 8.190 nan 0.000 0.432 75 F N 0.571 120.166 119.950 -0.592 0.000 2.668 75 F HA 0.702 5.229 4.527 -0.000 0.000 0.309 75 F C -0.268 175.407 175.800 -0.209 0.000 1.117 75 F CA -0.937 56.809 58.000 -0.423 0.000 0.951 75 F CB 1.188 39.932 39.000 -0.427 0.000 1.323 75 F HN 0.270 nan 8.300 nan 0.000 0.451 76 T N 2.593 117.135 114.554 -0.020 0.000 2.834 76 T HA 0.073 4.423 4.350 -0.000 0.000 0.298 76 T C 0.122 174.802 174.700 -0.033 0.000 0.966 76 T CA -0.143 61.909 62.100 -0.081 0.000 1.141 76 T CB -0.144 68.708 68.868 -0.027 0.000 0.905 76 T HN 0.652 nan 8.240 nan 0.000 0.535 77 N N 2.751 121.358 118.700 -0.155 0.000 2.293 77 N HA -0.096 4.644 4.740 -0.000 0.000 0.253 77 N C 0.594 176.128 175.510 0.040 0.000 1.248 77 N CA 0.149 53.176 53.050 -0.039 0.000 0.845 77 N CB 0.593 39.065 38.487 -0.025 0.000 1.073 77 N HN 0.506 nan 8.380 nan 0.000 0.464 78 D N 2.307 122.784 120.400 0.128 0.000 2.371 78 D HA -0.053 4.587 4.640 -0.000 0.000 0.221 78 D C -0.260 175.626 176.300 -0.690 0.000 0.986 78 D CA 1.006 54.894 54.000 -0.186 0.000 0.899 78 D CB 0.054 40.760 40.800 -0.157 0.000 0.902 78 D HN 0.435 nan 8.370 nan 0.000 0.530 79 F N 0.150 120.096 119.950 -0.007 0.000 2.627 79 F HA 0.382 4.909 4.527 -0.000 0.000 0.344 79 F C 0.237 175.995 175.800 -0.069 0.000 1.505 79 F CA -1.148 56.836 58.000 -0.028 0.000 1.111 79 F CB 0.227 39.223 39.000 -0.007 0.000 1.585 79 F HN -0.271 nan 8.300 nan 0.000 0.582 80 A N 0.496 123.297 122.820 -0.031 0.000 2.531 80 A HA 0.469 4.789 4.320 -0.000 0.000 0.236 80 A C 1.371 178.828 177.584 -0.211 0.000 1.062 80 A CA 0.662 52.605 52.037 -0.157 0.000 0.760 80 A CB 0.405 19.299 19.000 -0.177 0.000 0.995 80 A HN 0.763 nan 8.150 nan 0.000 0.501 81 A N 2.268 124.810 122.820 -0.463 0.000 2.123 81 A HA 0.463 4.783 4.320 -0.000 0.000 0.214 81 A C 0.559 177.928 177.584 -0.359 0.000 1.152 81 A CA 0.673 52.422 52.037 -0.480 0.000 0.728 81 A CB -0.218 18.155 19.000 -1.046 0.000 0.814 81 A HN 0.726 nan 8.150 nan 0.000 0.464 82 L N -1.120 119.883 121.223 -0.367 0.000 2.434 82 L HA 0.625 4.965 4.340 -0.000 0.000 0.260 82 L C -1.148 175.624 176.870 -0.164 0.000 0.983 82 L CA -0.725 53.988 54.840 -0.212 0.000 0.820 82 L CB 2.161 44.094 42.059 -0.209 0.000 1.361 82 L HN 0.067 nan 8.230 nan 0.000 0.410 83 M N 0.040 119.594 119.600 -0.078 0.000 2.598 83 M HA 0.319 4.799 4.480 -0.000 0.000 0.317 83 M C 0.937 177.249 176.300 0.020 0.000 1.179 83 M CA -0.350 54.925 55.300 -0.042 0.000 0.936 83 M CB 2.056 34.639 32.600 -0.027 0.000 1.713 83 M HN 0.603 nan 8.290 nan 0.000 0.460 84 S N -0.532 115.200 115.700 0.054 0.000 2.447 84 S HA -0.080 4.390 4.470 -0.000 0.000 0.233 84 S C 0.488 175.149 174.600 0.102 0.000 1.006 84 S CA 1.249 59.535 58.200 0.143 0.000 0.957 84 S CB -0.529 62.749 63.200 0.130 0.000 0.773 84 S HN 0.773 nan 8.310 nan 0.000 0.507 85 D N 0.474 120.908 120.400 0.055 0.000 2.788 85 D HA 0.204 4.844 4.640 -0.000 0.000 0.289 85 D C -0.639 175.681 176.300 0.034 0.000 1.340 85 D CA -0.429 53.596 54.000 0.041 0.000 0.831 85 D CB -0.535 40.279 40.800 0.023 0.000 1.103 85 D HN 0.024 nan 8.370 nan 0.000 0.476 86 T N 3.013 117.592 114.554 0.042 0.000 2.870 86 T HA 0.267 4.617 4.350 -0.000 0.000 0.300 86 T C -2.180 172.541 174.700 0.034 0.000 0.989 86 T CA -0.759 61.360 62.100 0.031 0.000 1.139 86 T CB 1.029 69.916 68.868 0.032 0.000 0.920 86 T HN 0.170 nan 8.240 nan 0.000 0.537 87 P HA 0.196 nan 4.420 nan 0.000 0.272 87 P C -0.451 176.863 177.300 0.023 0.000 1.230 87 P CA -0.551 62.562 63.100 0.021 0.000 0.788 87 P CB 0.469 32.178 31.700 0.014 0.000 0.949 88 D N -0.439 119.975 120.400 0.023 0.000 2.400 88 D HA 0.291 4.931 4.640 -0.000 0.000 0.238 88 D C 0.378 176.687 176.300 0.015 0.000 1.157 88 D CA 0.329 54.343 54.000 0.023 0.000 0.889 88 D CB 0.036 40.852 40.800 0.025 0.000 1.199 88 D HN 0.370 nan 8.370 nan 0.000 0.436 89 A N 1.663 124.490 122.820 0.011 0.000 2.303 89 A HA 0.572 4.892 4.320 -0.000 0.000 0.317 89 A C -2.317 175.273 177.584 0.011 0.000 1.149 89 A CA -1.338 50.702 52.037 0.005 0.000 0.822 89 A CB 0.365 19.361 19.000 -0.006 0.000 1.131 89 A HN 0.333 nan 8.150 nan 0.000 0.493 90 P HA 0.279 nan 4.420 nan 0.000 0.271 90 P C -0.714 176.601 177.300 0.025 0.000 1.220 90 P CA 0.299 63.406 63.100 0.012 0.000 0.768 90 P CB 0.577 32.281 31.700 0.006 0.000 0.848 91 E N 0.637 120.859 120.200 0.037 0.000 2.134 91 E HA 0.241 4.591 4.350 -0.000 0.000 0.278 91 E C 0.588 177.226 176.600 0.062 0.000 0.959 91 E CA -0.109 56.346 56.400 0.091 0.000 0.783 91 E CB 0.780 30.579 29.700 0.164 0.000 1.095 91 E HN 0.349 nan 8.360 nan 0.000 0.399 92 S N 2.319 118.098 115.700 0.133 0.000 2.554 92 S HA 0.027 4.497 4.470 -0.000 0.000 0.227 92 S C 0.364 175.061 174.600 0.161 0.000 1.050 92 S CA -0.085 58.156 58.200 0.067 0.000 0.927 92 S CB 0.120 63.346 63.200 0.043 0.000 0.859 92 S HN 0.686 nan 8.310 nan 0.000 0.494 93 H N 1.399 120.464 119.070 -0.008 0.000 3.211 93 H HA -0.107 4.449 4.556 -0.000 0.000 0.240 93 H C -0.260 175.064 175.328 -0.007 0.000 1.148 93 H CA 0.810 56.854 56.048 -0.007 0.000 1.160 93 H CB -2.382 27.377 29.762 -0.004 0.000 1.232 93 H HN 0.663 nan 8.280 nan 0.000 0.321 94 D N 1.435 121.899 120.400 0.106 0.000 2.390 94 D HA 0.038 4.678 4.640 -0.000 0.000 0.249 94 D C -1.179 175.138 176.300 0.028 0.000 1.144 94 D CA -1.228 52.803 54.000 0.053 0.000 0.880 94 D CB 1.350 42.171 40.800 0.035 0.000 1.182 94 D HN 0.113 nan 8.370 nan 0.000 0.451 95 P HA -0.035 nan 4.420 nan 0.000 0.223 95 P C 1.274 178.576 177.300 0.003 0.000 1.151 95 P CA 0.761 63.865 63.100 0.007 0.000 0.787 95 P CB 0.374 32.078 31.700 0.007 0.000 0.788 96 L N -2.578 118.648 121.223 0.005 0.000 2.362 96 L HA 0.266 4.606 4.340 -0.000 0.000 0.204 96 L C 1.309 178.179 176.870 0.001 0.000 1.060 96 L CA 0.558 55.399 54.840 0.002 0.000 0.827 96 L CB -0.176 41.884 42.059 0.001 0.000 1.027 96 L HN -0.148 nan 8.230 nan 0.000 0.474 97 M N 1.360 120.962 119.600 0.004 0.000 1.996 97 M HA 0.328 4.808 4.480 -0.000 0.000 0.268 97 M C -0.902 175.402 176.300 0.006 0.000 0.888 97 M CA -0.240 55.061 55.300 0.002 0.000 0.939 97 M CB 1.634 34.235 32.600 0.003 0.000 1.736 97 M HN 0.084 nan 8.290 nan 0.000 0.407 98 R N 0.443 120.944 120.500 0.002 0.000 2.778 98 R HA 0.915 5.255 4.340 -0.000 0.000 0.277 98 R C -1.263 175.031 176.300 -0.009 0.000 0.977 98 R CA -0.515 55.588 56.100 0.006 0.000 0.950 98 R CB 1.756 32.065 30.300 0.015 0.000 1.165 98 R HN 0.517 nan 8.270 nan 0.000 0.474 99 C N 0.597 119.894 119.300 -0.005 0.000 2.771 99 C HA 0.622 5.082 4.460 -0.000 0.000 0.333 99 C C -0.938 174.034 174.990 -0.030 0.000 1.267 99 C CA -0.297 58.708 59.018 -0.022 0.000 1.721 99 C CB 2.161 29.895 27.740 -0.011 0.000 2.222 99 C HN 0.870 nan 8.230 nan 0.000 0.485 100 Q N 0.274 120.039 119.800 -0.059 0.000 2.462 100 Q HA 0.368 4.708 4.340 -0.000 0.000 0.285 100 Q C -1.131 174.819 176.000 -0.084 0.000 1.035 100 Q CA -0.428 55.330 55.803 -0.075 0.000 0.799 100 Q CB 2.229 30.896 28.738 -0.118 0.000 1.452 100 Q HN 0.713 nan 8.270 nan 0.000 0.404 101 S N 0.236 115.902 115.700 -0.056 0.000 2.593 101 S HA 0.597 5.067 4.470 -0.000 0.000 0.269 101 S C -0.836 173.728 174.600 -0.060 0.000 1.334 101 S CA -0.247 57.938 58.200 -0.025 0.000 1.015 101 S CB 0.682 63.896 63.200 0.024 0.000 0.912 101 S HN 0.544 nan 8.310 nan 0.000 0.541 102 A N 3.337 126.165 122.820 0.012 0.000 2.530 102 A HA 0.633 4.953 4.320 -0.000 0.000 0.279 102 A C -0.404 177.286 177.584 0.177 0.000 1.109 102 A CA -0.722 51.372 52.037 0.094 0.000 0.763 102 A CB 0.818 19.833 19.000 0.025 0.000 1.257 102 A HN 0.764 nan 8.150 nan 0.000 0.424 103 R N 0.682 121.346 120.500 0.274 0.000 2.888 103 R HA 0.892 5.232 4.340 -0.000 0.000 0.266 103 R C 0.348 176.705 176.300 0.096 0.000 1.020 103 R CA -0.039 56.175 56.100 0.189 0.000 0.963 103 R CB 2.421 32.853 30.300 0.220 0.000 1.197 103 R HN 1.465 nan 8.270 nan 0.000 0.481 104 G N -0.367 108.381 108.800 -0.087 0.000 2.332 104 G HA2 0.182 4.142 3.960 -0.000 0.000 0.265 104 G HA3 0.182 4.142 3.960 -0.000 0.000 0.265 104 G C -1.342 173.295 174.900 -0.438 0.000 1.329 104 G CA -0.138 44.565 45.100 -0.662 0.000 0.949 104 G HN 0.606 nan 8.290 nan 0.000 0.476 105 T N -1.301 112.953 114.554 -0.499 0.000 2.762 105 T HA 0.721 5.071 4.350 -0.000 0.000 0.301 105 T C -1.418 173.084 174.700 -0.330 0.000 1.299 105 T CA 0.367 62.277 62.100 -0.317 0.000 1.005 105 T CB 1.581 70.338 68.868 -0.185 0.000 1.377 105 T HN 1.231 nan 8.240 nan 0.000 0.504 106 S N 1.094 116.614 115.700 -0.301 0.000 2.614 106 S HA 0.662 5.132 4.470 -0.000 0.000 0.288 106 S C -0.913 173.592 174.600 -0.159 0.000 1.137 106 S CA -0.756 57.277 58.200 -0.278 0.000 0.992 106 S CB 1.351 64.263 63.200 -0.480 0.000 1.026 106 S HN 0.611 nan 8.310 nan 0.000 0.486 107 R N 1.156 121.593 120.500 -0.105 0.000 2.803 107 R HA 0.771 5.111 4.340 -0.000 0.000 0.276 107 R C -1.272 174.839 176.300 -0.314 0.000 0.978 107 R CA -0.860 55.096 56.100 -0.240 0.000 0.939 107 R CB 1.736 31.907 30.300 -0.215 0.000 1.179 107 R HN 0.375 nan 8.270 nan 0.000 0.472 108 V N 3.169 122.688 119.914 -0.659 0.000 2.459 108 V HA 0.448 4.568 4.120 -0.000 0.000 0.295 108 V C -0.311 175.427 176.094 -0.594 0.000 1.029 108 V CA -0.727 61.157 62.300 -0.692 0.000 0.874 108 V CB 1.749 32.940 31.823 -1.054 0.000 0.985 108 V HN 0.626 nan 8.190 nan 0.000 0.438 109 I N 4.507 124.883 120.570 -0.323 0.000 2.389 109 I HA 0.480 4.650 4.170 -0.000 0.000 0.288 109 I C -0.439 175.583 176.117 -0.158 0.000 0.999 109 I CA -0.130 61.063 61.300 -0.179 0.000 1.129 109 I CB 0.788 38.786 38.000 -0.003 0.000 1.288 109 I HN 0.625 nan 8.210 nan 0.000 0.444 110 C N 7.609 126.881 119.300 -0.045 0.000 2.415 110 C HA 0.264 4.724 4.460 -0.000 0.000 0.369 110 C C 1.455 176.560 174.990 0.192 0.000 1.279 110 C CA -0.532 58.515 59.018 0.048 0.000 1.886 110 C CB 0.085 27.901 27.740 0.127 0.000 2.468 110 C HN 0.808 nan 8.230 nan 0.000 0.553 111 F N 2.102 122.160 119.950 0.180 0.000 2.171 111 F HA -0.005 4.522 4.527 -0.000 0.000 0.300 111 F C 1.682 177.570 175.800 0.146 0.000 1.090 111 F CA 1.407 59.467 58.000 0.101 0.000 1.293 111 F CB -0.606 38.435 39.000 0.068 0.000 1.013 111 F HN 0.726 nan 8.300 nan 0.000 0.486 112 S N -2.386 113.593 115.700 0.464 0.000 2.611 112 S HA 0.335 4.805 4.470 -0.000 0.000 0.270 112 S C -2.577 172.349 174.600 0.543 0.000 1.131 112 S CA -0.923 57.532 58.200 0.424 0.000 0.826 112 S CB 1.538 64.876 63.200 0.230 0.000 1.095 112 S HN -0.226 nan 8.310 nan 0.000 0.461 113 P HA 0.040 nan 4.420 nan 0.000 0.220 113 P C 0.062 177.491 177.300 0.216 0.000 1.148 113 P CA 0.903 64.013 63.100 0.016 0.000 0.803 113 P CB -0.377 31.070 31.700 -0.423 0.000 0.782 114 D N -0.167 120.311 120.400 0.130 0.000 2.385 114 D HA -0.082 4.558 4.640 -0.000 0.000 0.260 114 D C 1.063 177.310 176.300 -0.089 0.000 1.326 114 D CA 0.069 54.101 54.000 0.054 0.000 1.023 114 D CB -0.379 40.432 40.800 0.018 0.000 1.083 114 D HN 0.142 nan 8.370 nan 0.000 0.517 115 H N 1.771 120.699 119.070 -0.238 0.000 2.518 115 H HA -0.157 4.399 4.556 -0.000 0.000 0.294 115 H C 1.748 176.876 175.328 -0.333 0.000 1.083 115 H CA 2.091 57.797 56.048 -0.570 0.000 1.264 115 H CB 0.530 30.200 29.762 -0.153 0.000 1.370 115 H HN 0.309 nan 8.280 nan 0.000 0.560 116 S N -1.225 114.409 115.700 -0.109 0.000 2.511 116 S HA 0.121 4.591 4.470 -0.000 0.000 0.214 116 S C 0.475 175.014 174.600 -0.102 0.000 0.997 116 S CA -0.552 57.592 58.200 -0.094 0.000 0.908 116 S CB 0.332 63.526 63.200 -0.010 0.000 0.803 116 S HN 0.168 nan 8.310 nan 0.000 0.504 117 K N 3.451 123.792 120.400 -0.098 0.000 2.234 117 K HA 0.292 4.612 4.320 -0.000 0.000 0.277 117 K C 0.169 176.739 176.600 -0.049 0.000 1.038 117 K CA -0.130 56.112 56.287 -0.074 0.000 0.888 117 K CB 1.405 33.871 32.500 -0.056 0.000 1.091 117 K HN 0.501 nan 8.250 nan 0.000 0.467 118 T N -0.447 114.069 114.554 -0.062 0.000 2.824 118 T HA 0.205 4.555 4.350 -0.000 0.000 0.277 118 T C 1.748 176.430 174.700 -0.030 0.000 0.975 118 T CA -0.851 61.243 62.100 -0.011 0.000 0.966 118 T CB 0.592 69.449 68.868 -0.019 0.000 1.054 118 T HN 0.400 nan 8.240 nan 0.000 0.533 119 L N 0.951 122.184 121.223 0.017 0.000 1.997 119 L HA -0.063 4.277 4.340 -0.000 0.000 0.216 119 L C -0.174 176.642 176.870 -0.090 0.000 1.074 119 L CA 2.031 56.841 54.840 -0.049 0.000 0.763 119 L CB -1.956 40.127 42.059 0.040 0.000 0.890 119 L HN 0.614 nan 8.230 nan 0.000 0.434 120 P HA -0.153 nan 4.420 nan 0.000 0.219 120 P C 0.973 178.094 177.300 -0.297 0.000 1.150 120 P CA 1.285 64.281 63.100 -0.173 0.000 0.814 120 P CB -0.088 31.512 31.700 -0.166 0.000 0.787 121 E N -0.759 119.225 120.200 -0.359 0.000 2.463 121 E HA 0.097 4.447 4.350 -0.000 0.000 0.191 121 E C 0.294 176.795 176.600 -0.164 0.000 1.083 121 E CA -0.071 56.140 56.400 -0.315 0.000 0.872 121 E CB -0.251 29.273 29.700 -0.293 0.000 0.966 121 E HN 0.308 nan 8.360 nan 0.000 0.491 122 L N 0.320 121.464 121.223 -0.133 0.000 2.330 122 L HA 0.238 4.578 4.340 -0.000 0.000 0.271 122 L C 0.535 177.351 176.870 -0.090 0.000 1.013 122 L CA -0.888 53.895 54.840 -0.095 0.000 0.816 122 L CB 1.706 43.712 42.059 -0.088 0.000 1.287 122 L HN -0.080 nan 8.230 nan 0.000 0.435 123 S N 0.176 115.833 115.700 -0.071 0.000 2.593 123 S HA 0.158 4.628 4.470 -0.000 0.000 0.269 123 S C 1.121 175.676 174.600 -0.074 0.000 1.334 123 S CA -0.793 57.368 58.200 -0.064 0.000 1.015 123 S CB 1.250 64.421 63.200 -0.048 0.000 0.912 123 S HN 0.347 nan 8.310 nan 0.000 0.541 124 V N 2.099 121.974 119.914 -0.065 0.000 2.332 124 V HA -0.212 3.908 4.120 -0.000 0.000 0.248 124 V C 2.940 178.991 176.094 -0.072 0.000 1.055 124 V CA 2.443 64.701 62.300 -0.070 0.000 1.038 124 V CB -1.765 30.028 31.823 -0.050 0.000 0.651 124 V HN 1.028 nan 8.190 nan 0.000 0.450 125 A N -0.151 122.635 122.820 -0.057 0.000 1.902 125 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 125 A C 2.408 179.952 177.584 -0.067 0.000 1.181 125 A CA 2.060 54.065 52.037 -0.052 0.000 0.623 125 A CB -0.773 18.205 19.000 -0.036 0.000 0.818 125 A HN 0.593 nan 8.150 nan 0.000 0.443 126 A N -0.527 122.252 122.820 -0.069 0.000 1.972 126 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 126 A C 2.122 179.627 177.584 -0.131 0.000 1.169 126 A CA 1.351 53.343 52.037 -0.075 0.000 0.635 126 A CB -0.498 18.467 19.000 -0.057 0.000 0.810 126 A HN 0.478 nan 8.150 nan 0.000 0.446 127 L N -0.836 120.295 121.223 -0.153 0.000 2.109 127 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 127 L C 2.661 179.381 176.870 -0.249 0.000 1.086 127 L CA 1.600 56.303 54.840 -0.227 0.000 0.760 127 L CB -0.710 41.237 42.059 -0.186 0.000 0.910 127 L HN 0.340 nan 8.230 nan 0.000 0.437 128 T N -1.123 113.332 114.554 -0.166 0.000 2.867 128 T HA -0.200 4.150 4.350 -0.000 0.000 0.268 128 T C 1.721 176.327 174.700 -0.156 0.000 1.057 128 T CA 1.117 63.133 62.100 -0.140 0.000 1.136 128 T CB -0.087 68.732 68.868 -0.082 0.000 0.874 128 T HN 0.326 nan 8.240 nan 0.000 0.466 129 E N 0.430 120.543 120.200 -0.145 0.000 2.077 129 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 129 E C 2.066 178.541 176.600 -0.209 0.000 0.989 129 E CA 0.811 57.136 56.400 -0.125 0.000 0.800 129 E CB -0.211 29.448 29.700 -0.068 0.000 0.746 129 E HN 0.484 nan 8.360 nan 0.000 0.452 130 I N 0.114 120.480 120.570 -0.341 0.000 2.179 130 I HA -0.273 3.897 4.170 -0.000 0.000 0.242 130 I C 2.264 177.879 176.117 -0.837 0.000 1.088 130 I CA 0.665 61.593 61.300 -0.621 0.000 1.357 130 I CB -0.230 37.245 38.000 -0.874 0.000 1.051 130 I HN 0.019 nan 8.210 nan 0.000 0.409 131 V N 1.275 120.811 119.914 -0.629 0.000 2.252 131 V HA -0.345 3.775 4.120 -0.000 0.000 0.249 131 V C 2.443 178.471 176.094 -0.111 0.000 1.056 131 V CA 2.095 64.210 62.300 -0.307 0.000 1.022 131 V CB -0.871 30.876 31.823 -0.127 0.000 0.641 131 V HN 0.428 nan 8.190 nan 0.000 0.445 132 K N -0.072 120.256 120.400 -0.120 0.000 2.059 132 K HA -0.224 4.096 4.320 -0.000 0.000 0.212 132 K C 2.136 178.718 176.600 -0.030 0.000 1.050 132 K CA 2.097 58.350 56.287 -0.056 0.000 0.927 132 K CB -0.759 31.710 32.500 -0.051 0.000 0.714 132 K HN 0.502 nan 8.250 nan 0.000 0.447 133 T N 0.406 114.914 114.554 -0.075 0.000 2.746 133 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 133 T C 1.422 176.190 174.700 0.113 0.000 1.039 133 T CA 1.155 63.245 62.100 -0.018 0.000 1.142 133 T CB -0.220 68.617 68.868 -0.051 0.000 0.866 133 T HN 0.299 nan 8.240 nan 0.000 0.444 134 W N 2.148 123.412 121.300 -0.060 0.000 2.335 134 W HA -0.089 4.571 4.660 -0.000 0.000 0.311 134 W C 2.432 178.874 176.519 -0.128 0.000 1.213 134 W CA 0.562 57.848 57.345 -0.099 0.000 1.274 134 W CB -1.190 28.172 29.460 -0.164 0.000 1.148 134 W HN 0.461 nan 8.180 nan 0.000 0.498 135 Q N -0.316 119.564 119.800 0.133 0.000 2.016 135 Q HA -0.217 4.123 4.340 -0.000 0.000 0.200 135 Q C 2.168 178.178 176.000 0.016 0.000 0.978 135 Q CA 1.854 57.674 55.803 0.029 0.000 0.833 135 Q CB -0.803 27.939 28.738 0.007 0.000 0.895 135 Q HN 0.386 nan 8.270 nan 0.000 0.427 136 E N 0.803 121.014 120.200 0.017 0.000 2.070 136 E HA -0.291 4.059 4.350 -0.000 0.000 0.197 136 E C 1.928 178.519 176.600 -0.014 0.000 1.004 136 E CA 1.288 57.687 56.400 -0.002 0.000 0.805 136 E CB 0.003 29.701 29.700 -0.003 0.000 0.744 136 E HN 0.294 nan 8.360 nan 0.000 0.451 137 Q N 0.069 119.873 119.800 0.006 0.000 2.079 137 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 137 Q C 2.310 178.278 176.000 -0.054 0.000 0.974 137 Q CA 1.867 57.660 55.803 -0.016 0.000 0.840 137 Q CB -0.600 28.152 28.738 0.024 0.000 0.898 137 Q HN 0.365 nan 8.270 nan 0.000 0.430 138 T N 1.383 115.910 114.554 -0.044 0.000 2.737 138 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 138 T C 1.865 176.486 174.700 -0.131 0.000 1.038 138 T CA 1.496 63.554 62.100 -0.070 0.000 1.144 138 T CB -0.264 68.584 68.868 -0.034 0.000 0.866 138 T HN 0.414 nan 8.240 nan 0.000 0.434 139 A N 1.367 124.145 122.820 -0.071 0.000 1.908 139 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 139 A C 2.227 179.676 177.584 -0.224 0.000 1.181 139 A CA 2.067 54.041 52.037 -0.105 0.000 0.627 139 A CB -0.628 18.355 19.000 -0.028 0.000 0.818 139 A HN 0.655 nan 8.150 nan 0.000 0.445 140 E N -0.088 120.018 120.200 -0.158 0.000 2.028 140 E HA -0.154 4.196 4.350 -0.000 0.000 0.191 140 E C 1.994 178.479 176.600 -0.192 0.000 0.988 140 E CA 1.144 57.455 56.400 -0.148 0.000 0.799 140 E CB -0.264 29.384 29.700 -0.086 0.000 0.755 140 E HN 0.591 nan 8.360 nan 0.000 0.447 141 L N 0.575 121.694 121.223 -0.173 0.000 2.079 141 L HA -0.118 4.222 4.340 -0.000 0.000 0.210 141 L C 2.663 179.373 176.870 -0.267 0.000 1.081 141 L CA 1.165 55.939 54.840 -0.109 0.000 0.752 141 L CB -0.628 41.398 42.059 -0.055 0.000 0.896 141 L HN 0.336 nan 8.230 nan 0.000 0.433 142 G N -0.255 108.127 108.800 -0.697 0.000 2.450 142 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.220 142 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.220 142 G C 1.667 176.024 174.900 -0.905 0.000 1.130 142 G CA 0.461 44.595 45.100 -1.611 0.000 0.760 142 G HN 0.304 nan 8.290 nan 0.000 0.557 143 K N -0.425 119.659 120.400 -0.526 0.000 2.152 143 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 143 K C 2.382 178.832 176.600 -0.250 0.000 1.048 143 K CA 1.641 57.757 56.287 -0.285 0.000 0.933 143 K CB -0.066 32.314 32.500 -0.200 0.000 0.721 143 K HN 0.286 nan 8.250 nan 0.000 0.447 144 T N -1.033 113.329 114.554 -0.320 0.000 3.018 144 T HA 0.076 4.426 4.350 -0.000 0.000 0.246 144 T C -0.316 174.013 174.700 -0.618 0.000 1.026 144 T CA 0.339 62.141 62.100 -0.497 0.000 1.081 144 T CB 0.185 68.655 68.868 -0.664 0.000 0.970 144 T HN -0.007 nan 8.240 nan 0.000 0.475 145 Y N 0.876 121.107 120.300 -0.114 0.000 2.409 145 Y HA 0.389 4.939 4.550 -0.000 0.000 0.343 145 Y C -2.016 173.908 175.900 0.040 0.000 0.973 145 Y CA -2.949 55.130 58.100 -0.035 0.000 1.064 145 Y CB 1.279 39.718 38.460 -0.035 0.000 1.207 145 Y HN -0.161 nan 8.280 nan 0.000 0.452 146 P HA -0.158 nan 4.420 nan 0.000 0.219 146 P C -0.055 177.495 177.300 0.417 0.000 1.150 146 P CA 1.498 64.793 63.100 0.325 0.000 0.814 146 P CB 0.734 32.592 31.700 0.264 0.000 0.787 147 W N 0.880 122.239 121.300 0.097 0.000 2.475 147 W HA 0.426 5.086 4.660 -0.000 0.000 0.320 147 W C -1.726 174.808 176.519 0.025 0.000 1.022 147 W CA -0.655 56.705 57.345 0.025 0.000 1.240 147 W CB 1.994 31.402 29.460 -0.087 0.000 1.328 147 W HN -0.477 nan 8.180 nan 0.000 0.439 148 V N 5.926 125.502 119.914 -0.562 0.000 2.334 148 V HA 0.102 4.222 4.120 -0.000 0.000 0.281 148 V C -0.175 175.544 176.094 -0.625 0.000 1.016 148 V CA -0.496 61.555 62.300 -0.415 0.000 0.832 148 V CB 1.391 33.086 31.823 -0.213 0.000 0.999 148 V HN 0.431 nan 8.190 nan 0.000 0.439 149 Q N 4.423 124.075 119.800 -0.245 0.000 2.431 149 Q HA 0.455 4.795 4.340 -0.000 0.000 0.249 149 Q C -0.921 175.151 176.000 0.120 0.000 1.025 149 Q CA -0.133 55.659 55.803 -0.018 0.000 0.835 149 Q CB 1.423 30.305 28.738 0.240 0.000 1.207 149 Q HN 0.600 nan 8.270 nan 0.000 0.490 150 V N 6.434 126.359 119.914 0.018 0.000 2.498 150 V HA 0.609 4.729 4.120 -0.000 0.000 0.279 150 V C -0.142 176.001 176.094 0.082 0.000 1.048 150 V CA -0.250 62.037 62.300 -0.021 0.000 0.967 150 V CB -0.054 31.632 31.823 -0.228 0.000 0.988 150 V HN 0.696 nan 8.190 nan 0.000 0.473 151 F N 1.835 121.718 119.950 -0.111 0.000 2.745 151 F HA 0.846 5.373 4.527 -0.000 0.000 0.316 151 F C -0.871 174.936 175.800 0.013 0.000 1.155 151 F CA -1.116 56.810 58.000 -0.124 0.000 0.937 151 F CB 1.989 40.880 39.000 -0.180 0.000 1.361 151 F HN 0.484 nan 8.300 nan 0.000 0.472 152 E N 1.351 121.663 120.200 0.186 0.000 2.304 152 E HA 0.350 4.700 4.350 -0.000 0.000 0.277 152 E C -2.019 174.737 176.600 0.259 0.000 0.898 152 E CA -0.886 55.627 56.400 0.189 0.000 0.764 152 E CB 1.527 31.502 29.700 0.458 0.000 1.216 152 E HN 0.684 nan 8.360 nan 0.000 0.419 153 N N 3.921 122.704 118.700 0.139 0.000 2.469 153 N HA 0.215 4.955 4.740 -0.000 0.000 0.253 153 N C -1.257 174.243 175.510 -0.016 0.000 0.970 153 N CA -0.327 52.779 53.050 0.095 0.000 0.940 153 N CB 1.495 40.036 38.487 0.091 0.000 1.128 153 N HN 0.372 nan 8.380 nan 0.000 0.503 154 K N 1.784 122.113 120.400 -0.120 0.000 2.394 154 K HA 0.579 4.899 4.320 -0.000 0.000 0.260 154 K C -0.360 176.097 176.600 -0.238 0.000 0.967 154 K CA -0.454 55.679 56.287 -0.257 0.000 0.855 154 K CB 0.610 32.730 32.500 -0.633 0.000 1.101 154 K HN 0.658 nan 8.250 nan 0.000 0.433 155 G N 2.179 110.888 108.800 -0.151 0.000 2.697 155 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.686 155 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.686 155 G C 0.412 175.259 174.900 -0.088 0.000 1.179 155 G CA -0.396 44.629 45.100 -0.124 0.000 0.765 155 G HN 0.667 nan 8.290 nan 0.000 0.649 156 A N 0.743 123.526 122.820 -0.062 0.000 1.986 156 A HA 0.229 4.549 4.320 -0.000 0.000 0.220 156 A C 2.872 180.425 177.584 -0.052 0.000 1.171 156 A CA 3.222 55.236 52.037 -0.039 0.000 0.640 156 A CB -0.647 18.341 19.000 -0.020 0.000 0.811 156 A HN 2.502 nan 8.150 nan 0.000 0.451 157 A N -1.409 121.360 122.820 -0.085 0.000 2.015 157 A HA 0.054 4.374 4.320 -0.000 0.000 0.219 157 A C 1.602 179.109 177.584 -0.129 0.000 1.163 157 A CA 1.390 53.359 52.037 -0.113 0.000 0.646 157 A CB -0.255 18.647 19.000 -0.163 0.000 0.806 157 A HN 0.406 nan 8.150 nan 0.000 0.448 158 M N -0.340 119.186 119.600 -0.124 0.000 2.738 158 M HA 0.224 4.704 4.480 -0.000 0.000 0.295 158 M C 1.023 177.286 176.300 -0.061 0.000 1.266 158 M CA 0.107 55.338 55.300 -0.115 0.000 0.985 158 M CB -0.923 31.599 32.600 -0.130 0.000 1.365 158 M HN 0.523 nan 8.290 nan 0.000 0.492 159 G N 2.508 111.282 108.800 -0.042 0.000 2.421 159 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.300 159 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.300 159 G C 0.340 175.243 174.900 0.006 0.000 0.974 159 G CA 0.452 45.545 45.100 -0.011 0.000 1.062 159 G HN 0.824 nan 8.290 nan 0.000 0.514 160 C N 0.322 119.620 119.300 -0.004 0.000 2.499 160 C HA 0.761 5.221 4.460 -0.000 0.000 0.386 160 C C 1.752 176.756 174.990 0.023 0.000 1.293 160 C CA 0.070 59.093 59.018 0.008 0.000 1.884 160 C CB 0.937 28.668 27.740 -0.015 0.000 2.509 160 C HN 1.069 nan 8.230 nan 0.000 0.566 161 S N 1.548 117.272 115.700 0.040 0.000 2.593 161 S HA 0.087 4.557 4.470 -0.000 0.000 0.217 161 S C 0.329 174.972 174.600 0.071 0.000 0.966 161 S CA 0.074 58.301 58.200 0.046 0.000 0.914 161 S CB -0.483 62.737 63.200 0.034 0.000 0.776 161 S HN 0.926 nan 8.310 nan 0.000 0.523 162 N N 1.003 119.748 118.700 0.075 0.000 2.324 162 N HA 0.357 5.097 4.740 -0.000 0.000 0.285 162 N C -2.726 172.827 175.510 0.072 0.000 1.076 162 N CA -1.428 51.688 53.050 0.110 0.000 0.864 162 N CB 2.276 40.863 38.487 0.167 0.000 1.632 162 N HN -0.127 nan 8.380 nan 0.000 0.478 163 P HA 0.039 nan 4.420 nan 0.000 0.231 163 P C 0.067 177.275 177.300 -0.153 0.000 1.168 163 P CA 0.614 63.704 63.100 -0.017 0.000 0.779 163 P CB 0.274 31.986 31.700 0.019 0.000 0.844 164 H N 1.828 120.797 119.070 -0.169 0.000 2.815 164 H HA 0.160 4.716 4.556 -0.000 0.000 0.350 164 H C -1.927 173.308 175.328 -0.156 0.000 1.080 164 H CA -0.980 54.923 56.048 -0.242 0.000 1.433 164 H CB 0.158 29.965 29.762 0.074 0.000 1.432 164 H HN -0.063 nan 8.280 nan 0.000 0.592 165 P HA 0.233 nan 4.420 nan 0.000 0.271 165 P C -0.434 176.691 177.300 -0.292 0.000 1.233 165 P CA 0.230 63.292 63.100 -0.064 0.000 0.764 165 P CB 1.091 32.842 31.700 0.085 0.000 0.825 166 G N 1.222 109.497 108.800 -0.875 0.000 2.322 166 G HA2 0.562 4.522 3.960 -0.000 0.000 0.295 166 G HA3 0.562 4.522 3.960 -0.000 0.000 0.295 166 G C -1.145 173.071 174.900 -1.139 0.000 1.369 166 G CA -0.081 43.994 45.100 -1.709 0.000 0.821 166 G HN 0.642 nan 8.290 nan 0.000 0.536 167 G N -1.720 106.636 108.800 -0.740 0.000 3.243 167 G HA2 0.749 4.709 3.960 -0.000 0.000 0.248 167 G HA3 0.749 4.709 3.960 -0.000 0.000 0.248 167 G C -1.051 173.624 174.900 -0.374 0.000 1.267 167 G CA -0.373 44.543 45.100 -0.306 0.000 0.906 167 G HN 0.742 nan 8.290 nan 0.000 0.592 168 Q N -1.378 118.066 119.800 -0.594 0.000 2.553 168 Q HA 0.645 4.985 4.340 -0.000 0.000 0.293 168 Q C -1.560 174.147 176.000 -0.487 0.000 1.038 168 Q CA -0.735 54.697 55.803 -0.618 0.000 0.777 168 Q CB 3.057 31.339 28.738 -0.760 0.000 1.487 168 Q HN 0.442 nan 8.270 nan 0.000 0.426 169 I N 0.578 121.078 120.570 -0.116 0.000 2.571 169 I HA 0.385 4.555 4.170 -0.000 0.000 0.289 169 I C -1.689 174.676 176.117 0.415 0.000 1.115 169 I CA -0.566 60.782 61.300 0.080 0.000 1.045 169 I CB 1.509 39.519 38.000 0.017 0.000 1.238 169 I HN 0.452 nan 8.210 nan 0.000 0.424 170 W N 5.171 126.523 121.300 0.086 0.000 2.424 170 W HA 0.701 5.361 4.660 -0.000 0.000 0.318 170 W C -0.030 176.447 176.519 -0.069 0.000 1.016 170 W CA -1.151 56.220 57.345 0.043 0.000 1.268 170 W CB 1.809 31.355 29.460 0.142 0.000 1.297 170 W HN 0.431 nan 8.180 nan 0.000 0.428 171 A N 3.896 126.693 122.820 -0.038 0.000 2.310 171 A HA 0.731 5.051 4.320 -0.000 0.000 0.299 171 A C -0.261 177.079 177.584 -0.408 0.000 1.147 171 A CA -0.535 51.349 52.037 -0.255 0.000 0.818 171 A CB 0.548 19.310 19.000 -0.396 0.000 1.096 171 A HN 0.715 nan 8.150 nan 0.000 0.495 172 N N 0.141 118.656 118.700 -0.308 0.000 2.258 172 N HA 0.319 5.059 4.740 -0.000 0.000 0.299 172 N C 0.623 176.038 175.510 -0.159 0.000 1.047 172 N CA -0.109 52.657 53.050 -0.474 0.000 0.814 172 N CB 1.953 39.887 38.487 -0.922 0.000 1.413 172 N HN 0.627 nan 8.380 nan 0.000 0.478 173 S N 0.403 116.137 115.700 0.056 0.000 2.555 173 S HA 0.023 4.493 4.470 -0.000 0.000 0.230 173 S C 0.215 175.023 174.600 0.347 0.000 0.978 173 S CA 0.421 58.851 58.200 0.383 0.000 0.934 173 S CB -0.633 62.826 63.200 0.431 0.000 0.766 173 S HN 0.554 nan 8.310 nan 0.000 0.533 174 F N -0.910 119.149 119.950 0.182 0.000 2.664 174 F HA 0.717 5.244 4.527 -0.000 0.000 0.329 174 F C -0.833 175.034 175.800 0.111 0.000 1.090 174 F CA -1.983 56.093 58.000 0.126 0.000 0.978 174 F CB 0.769 39.815 39.000 0.075 0.000 1.378 174 F HN -0.240 nan 8.300 nan 0.000 0.495 175 L N 3.587 124.957 121.223 0.245 0.000 2.259 175 L HA 0.384 4.723 4.340 -0.000 0.000 0.288 175 L C -2.159 174.737 176.870 0.043 0.000 1.051 175 L CA -1.772 53.048 54.840 -0.034 0.000 0.824 175 L CB 0.689 42.710 42.059 -0.064 0.000 1.206 175 L HN 0.378 nan 8.230 nan 0.000 0.429 176 P HA 0.060 nan 4.420 nan 0.000 0.271 176 P C 0.313 177.569 177.300 -0.074 0.000 1.244 176 P CA -0.338 62.803 63.100 0.068 0.000 0.793 176 P CB 0.726 32.417 31.700 -0.015 0.000 0.984 177 N N 1.054 119.750 118.700 -0.006 0.000 2.064 177 N HA -0.223 4.517 4.740 -0.000 0.000 0.200 177 N C 1.415 176.868 175.510 -0.094 0.000 1.028 177 N CA 1.676 54.700 53.050 -0.043 0.000 0.880 177 N CB -0.684 37.789 38.487 -0.022 0.000 1.062 177 N HN 0.521 nan 8.380 nan 0.000 0.454 178 E N 0.889 121.030 120.200 -0.099 0.000 2.085 178 E HA -0.091 4.259 4.350 -0.000 0.000 0.194 178 E C 2.019 178.479 176.600 -0.234 0.000 0.994 178 E CA 1.025 57.356 56.400 -0.115 0.000 0.801 178 E CB -0.487 29.206 29.700 -0.012 0.000 0.743 178 E HN 0.416 nan 8.360 nan 0.000 0.453 179 A N 1.860 124.404 122.820 -0.460 0.000 1.883 179 A HA -0.233 4.087 4.320 -0.000 0.000 0.217 179 A C 2.186 179.594 177.584 -0.294 0.000 1.186 179 A CA 1.753 53.353 52.037 -0.729 0.000 0.624 179 A CB -0.449 17.557 19.000 -1.658 0.000 0.822 179 A HN 0.185 nan 8.150 nan 0.000 0.444 180 E N 0.796 120.860 120.200 -0.227 0.000 2.021 180 E HA -0.282 4.068 4.350 -0.000 0.000 0.200 180 E C 2.349 178.918 176.600 -0.051 0.000 1.015 180 E CA 2.023 58.370 56.400 -0.088 0.000 0.824 180 E CB -0.402 29.261 29.700 -0.061 0.000 0.762 180 E HN 0.757 nan 8.360 nan 0.000 0.454 181 R N 0.474 120.929 120.500 -0.075 0.000 2.081 181 R HA -0.104 4.236 4.340 -0.000 0.000 0.235 181 R C 2.178 178.420 176.300 -0.096 0.000 1.131 181 R CA 1.719 57.774 56.100 -0.075 0.000 0.960 181 R CB -0.613 29.637 30.300 -0.082 0.000 0.856 181 R HN 0.157 nan 8.270 nan 0.000 0.436 182 E N 0.801 120.937 120.200 -0.108 0.000 2.077 182 E HA -0.224 4.126 4.350 -0.000 0.000 0.193 182 E C 1.559 177.992 176.600 -0.277 0.000 0.989 182 E CA 1.660 57.953 56.400 -0.179 0.000 0.800 182 E CB -0.178 29.463 29.700 -0.099 0.000 0.746 182 E HN 0.486 nan 8.360 nan 0.000 0.452 183 D N 0.739 121.115 120.400 -0.041 0.000 2.084 183 D HA -0.191 4.449 4.640 -0.000 0.000 0.194 183 D C 2.069 178.399 176.300 0.051 0.000 0.990 183 D CA 1.361 55.441 54.000 0.134 0.000 0.826 183 D CB 0.007 41.062 40.800 0.425 0.000 0.971 183 D HN -0.029 nan 8.370 nan 0.000 0.453 184 R N -0.135 120.372 120.500 0.011 0.000 2.082 184 R HA -0.106 4.234 4.340 -0.000 0.000 0.234 184 R C 2.528 178.800 176.300 -0.048 0.000 1.136 184 R CA 1.543 57.629 56.100 -0.022 0.000 0.935 184 R CB -0.492 29.797 30.300 -0.019 0.000 0.842 184 R HN 0.269 nan 8.270 nan 0.000 0.430 185 L N 0.464 121.643 121.223 -0.073 0.000 2.127 185 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 185 L C 2.662 179.503 176.870 -0.049 0.000 1.089 185 L CA 1.396 56.196 54.840 -0.067 0.000 0.757 185 L CB -0.474 41.517 42.059 -0.113 0.000 0.899 185 L HN 0.397 nan 8.230 nan 0.000 0.434 186 Q N -0.066 119.667 119.800 -0.111 0.000 2.123 186 Q HA -0.198 4.142 4.340 -0.000 0.000 0.199 186 Q C 2.215 178.300 176.000 0.141 0.000 0.966 186 Q CA 1.183 56.946 55.803 -0.067 0.000 0.845 186 Q CB 0.076 28.609 28.738 -0.342 0.000 0.907 186 Q HN 0.364 nan 8.270 nan 0.000 0.439 187 K N 1.110 121.524 120.400 0.024 0.000 2.002 187 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 187 K C 1.766 178.350 176.600 -0.026 0.000 1.048 187 K CA 1.405 57.512 56.287 -0.299 0.000 0.930 187 K CB 0.112 32.311 32.500 -0.501 0.000 0.714 187 K HN 0.116 nan 8.250 nan 0.000 0.438 188 E N -0.896 119.303 120.200 -0.003 0.000 2.209 188 E HA -0.237 4.113 4.350 -0.000 0.000 0.196 188 E C 1.733 178.381 176.600 0.080 0.000 0.993 188 E CA 1.195 57.611 56.400 0.026 0.000 0.819 188 E CB -0.089 29.621 29.700 0.016 0.000 0.745 188 E HN 0.391 nan 8.360 nan 0.000 0.477 189 Y N -0.119 120.188 120.300 0.013 0.000 2.243 189 Y HA -0.186 4.364 4.550 -0.000 0.000 0.293 189 Y C 1.902 177.835 175.900 0.054 0.000 1.124 189 Y CA 1.158 59.268 58.100 0.018 0.000 1.159 189 Y CB -0.298 38.163 38.460 0.000 0.000 1.008 189 Y HN -0.000 nan 8.280 nan 0.000 0.527 190 F N 0.811 120.882 119.950 0.201 0.000 2.069 190 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 190 F C 2.447 178.235 175.800 -0.020 0.000 1.113 190 F CA 1.945 60.022 58.000 0.128 0.000 1.214 190 F CB -0.910 38.204 39.000 0.190 0.000 0.978 190 F HN 0.088 nan 8.300 nan 0.000 0.474 191 A N -0.548 122.368 122.820 0.161 0.000 1.997 191 A HA -0.273 4.047 4.320 -0.000 0.000 0.221 191 A C 2.090 179.622 177.584 -0.086 0.000 1.172 191 A CA 2.316 54.381 52.037 0.046 0.000 0.645 191 A CB -0.793 18.230 19.000 0.038 0.000 0.813 191 A HN 0.623 nan 8.150 nan 0.000 0.454 192 E N -1.761 118.340 120.200 -0.165 0.000 2.201 192 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 192 E C 1.982 178.400 176.600 -0.303 0.000 0.957 192 E CA 0.529 56.799 56.400 -0.218 0.000 0.858 192 E CB 0.110 29.666 29.700 -0.240 0.000 0.816 192 E HN 0.545 nan 8.360 nan 0.000 0.475 193 Q N -0.086 119.442 119.800 -0.453 0.000 2.391 193 Q HA 0.079 4.419 4.340 -0.000 0.000 0.211 193 Q C 0.247 176.012 176.000 -0.391 0.000 0.908 193 Q CA 0.365 55.901 55.803 -0.445 0.000 0.920 193 Q CB 0.783 29.125 28.738 -0.660 0.000 1.056 193 Q HN -0.010 nan 8.270 nan 0.000 0.523 194 K N 0.020 120.088 120.400 -0.553 0.000 3.339 194 K HA -0.102 4.218 4.320 -0.000 0.000 0.299 194 K C -0.352 175.734 176.600 -0.857 0.000 1.270 194 K CA 0.550 56.377 56.287 -0.766 0.000 0.875 194 K CB -2.188 30.082 32.500 -0.383 0.000 1.298 194 K HN 0.166 nan 8.250 nan 0.000 0.485 195 S N 0.025 115.318 115.700 -0.678 0.000 2.536 195 S HA 0.558 5.028 4.470 -0.000 0.000 0.271 195 S C -2.797 171.913 174.600 0.183 0.000 1.134 195 S CA -1.322 56.748 58.200 -0.216 0.000 0.897 195 S CB 2.024 65.198 63.200 -0.043 0.000 1.094 195 S HN -0.163 nan 8.310 nan 0.000 0.473 196 P HA 0.134 nan 4.420 nan 0.000 0.271 196 P C 0.988 178.315 177.300 0.046 0.000 1.220 196 P CA -0.171 63.099 63.100 0.283 0.000 0.768 196 P CB 0.351 32.030 31.700 -0.035 0.000 0.848 197 M N 4.096 123.551 119.600 -0.242 0.000 2.151 197 M HA -0.225 4.255 4.480 -0.000 0.000 0.256 197 M C 1.242 177.334 176.300 -0.347 0.000 1.072 197 M CA 2.230 56.989 55.300 -0.902 0.000 1.090 197 M CB -0.576 31.451 32.600 -0.955 0.000 1.294 197 M HN 0.259 nan 8.290 nan 0.000 0.415 198 L N -0.759 120.366 121.223 -0.162 0.000 2.141 198 L HA -0.164 4.176 4.340 -0.000 0.000 0.209 198 L C 2.334 179.258 176.870 0.090 0.000 1.094 198 L CA 0.559 55.411 54.840 0.021 0.000 0.763 198 L CB -0.598 41.485 42.059 0.040 0.000 0.908 198 L HN 0.227 nan 8.230 nan 0.000 0.437 199 V N -0.043 119.885 119.914 0.024 0.000 2.358 199 V HA -0.258 3.862 4.120 -0.000 0.000 0.246 199 V C 2.003 178.121 176.094 0.041 0.000 1.047 199 V CA 1.835 64.146 62.300 0.019 0.000 1.035 199 V CB -0.410 31.377 31.823 -0.060 0.000 0.658 199 V HN 0.451 nan 8.190 nan 0.000 0.452 200 D N -1.307 119.126 120.400 0.056 0.000 2.183 200 D HA -0.152 4.488 4.640 -0.000 0.000 0.203 200 D C 1.898 178.261 176.300 0.105 0.000 0.969 200 D CA 0.991 55.040 54.000 0.082 0.000 0.842 200 D CB -0.251 40.631 40.800 0.137 0.000 0.957 200 D HN 0.531 nan 8.370 nan 0.000 0.484 201 Y N 1.907 122.204 120.300 -0.005 0.000 2.181 201 Y HA -0.207 4.343 4.550 -0.000 0.000 0.288 201 Y C 2.219 178.133 175.900 0.022 0.000 1.146 201 Y CA 0.849 58.965 58.100 0.027 0.000 1.164 201 Y CB -0.461 38.040 38.460 0.069 0.000 0.982 201 Y HN -0.226 nan 8.280 nan 0.000 0.515 202 V N 0.304 120.204 119.914 -0.023 0.000 2.287 202 V HA -0.343 3.777 4.120 -0.000 0.000 0.248 202 V C 2.443 178.460 176.094 -0.129 0.000 1.053 202 V CA 2.173 64.409 62.300 -0.107 0.000 1.027 202 V CB -0.629 31.190 31.823 -0.008 0.000 0.646 202 V HN 0.358 nan 8.190 nan 0.000 0.447 203 Q N -0.230 119.534 119.800 -0.061 0.000 2.045 203 Q HA -0.191 4.149 4.340 -0.000 0.000 0.206 203 Q C 2.423 178.376 176.000 -0.077 0.000 0.991 203 Q CA 1.709 57.484 55.803 -0.047 0.000 0.851 203 Q CB -0.572 28.160 28.738 -0.010 0.000 0.911 203 Q HN 0.470 nan 8.270 nan 0.000 0.418 204 R N 0.525 120.970 120.500 -0.092 0.000 2.096 204 R HA -0.131 4.209 4.340 -0.000 0.000 0.240 204 R C 1.990 178.182 176.300 -0.180 0.000 1.139 204 R CA 1.161 57.197 56.100 -0.107 0.000 0.952 204 R CB -0.469 29.783 30.300 -0.081 0.000 0.854 204 R HN 0.383 nan 8.270 nan 0.000 0.436 205 E N 0.811 120.812 120.200 -0.333 0.000 2.072 205 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 205 E C 2.276 178.780 176.600 -0.161 0.000 0.985 205 E CA 0.541 56.760 56.400 -0.303 0.000 0.801 205 E CB -0.256 29.170 29.700 -0.456 0.000 0.750 205 E HN 0.304 nan 8.360 nan 0.000 0.452 206 L N 0.467 121.610 121.223 -0.134 0.000 2.013 206 L HA -0.227 4.113 4.340 -0.000 0.000 0.212 206 L C 2.416 179.251 176.870 -0.058 0.000 1.073 206 L CA 1.554 56.347 54.840 -0.078 0.000 0.753 206 L CB -0.589 41.436 42.059 -0.058 0.000 0.890 206 L HN 0.085 nan 8.230 nan 0.000 0.432 207 A N -1.460 121.326 122.820 -0.057 0.000 2.168 207 A HA -0.174 4.146 4.320 -0.000 0.000 0.215 207 A C 1.883 179.446 177.584 -0.035 0.000 1.152 207 A CA 1.420 53.434 52.037 -0.038 0.000 0.716 207 A CB -0.289 18.693 19.000 -0.030 0.000 0.794 207 A HN 0.445 nan 8.150 nan 0.000 0.465 208 D N -1.749 118.621 120.400 -0.049 0.000 2.648 208 D HA 0.217 4.857 4.640 -0.000 0.000 0.261 208 D C 1.677 177.958 176.300 -0.030 0.000 1.261 208 D CA 1.994 55.973 54.000 -0.035 0.000 1.011 208 D CB 0.101 40.877 40.800 -0.040 0.000 1.092 208 D HN 0.506 nan 8.370 nan 0.000 0.417 209 G N -0.125 108.648 108.800 -0.044 0.000 2.217 209 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.246 209 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.246 209 G C 1.317 176.203 174.900 -0.023 0.000 0.990 209 G CA 1.040 46.119 45.100 -0.036 0.000 0.627 209 G HN 0.378 nan 8.290 nan 0.000 0.522 210 S N -0.097 115.597 115.700 -0.010 0.000 2.419 210 S HA -0.048 4.422 4.470 -0.000 0.000 0.235 210 S C 1.917 176.520 174.600 0.005 0.000 1.019 210 S CA 1.581 59.784 58.200 0.005 0.000 0.982 210 S CB -0.119 63.096 63.200 0.025 0.000 0.789 210 S HN 0.631 nan 8.310 nan 0.000 0.490 211 R N 0.723 121.221 120.500 -0.003 0.000 2.432 211 R HA 0.193 4.533 4.340 -0.000 0.000 0.260 211 R C -0.230 176.057 176.300 -0.022 0.000 0.935 211 R CA -0.001 56.096 56.100 -0.004 0.000 1.080 211 R CB 0.428 30.733 30.300 0.008 0.000 1.155 211 R HN 0.149 nan 8.270 nan 0.000 0.531 212 T N -0.073 114.461 114.554 -0.032 0.000 2.901 212 T HA 0.082 4.432 4.350 -0.000 0.000 0.301 212 T C 1.069 175.745 174.700 -0.040 0.000 1.012 212 T CA -0.088 61.989 62.100 -0.038 0.000 1.135 212 T CB 2.107 70.950 68.868 -0.040 0.000 0.936 212 T HN -0.155 nan 8.240 nan 0.000 0.539 213 V N 2.647 122.529 119.914 -0.054 0.000 3.250 213 V HA 0.229 4.349 4.120 -0.000 0.000 0.240 213 V C 0.121 176.155 176.094 -0.101 0.000 1.275 213 V CA 0.237 62.486 62.300 -0.086 0.000 1.206 213 V CB 0.914 32.666 31.823 -0.120 0.000 0.976 213 V HN 0.619 nan 8.190 nan 0.000 0.467 214 V N 0.725 120.591 119.914 -0.081 0.000 2.808 214 V HA 0.510 4.630 4.120 -0.000 0.000 0.308 214 V C -1.063 175.025 176.094 -0.010 0.000 1.099 214 V CA -0.554 61.708 62.300 -0.064 0.000 0.920 214 V CB 2.251 34.020 31.823 -0.090 0.000 1.014 214 V HN 0.403 nan 8.190 nan 0.000 0.425 215 E N 2.849 123.050 120.200 0.001 0.000 2.316 215 E HA 0.521 4.871 4.350 -0.000 0.000 0.254 215 E C -0.476 176.146 176.600 0.038 0.000 0.902 215 E CA -0.315 56.103 56.400 0.030 0.000 0.801 215 E CB 1.815 31.520 29.700 0.009 0.000 1.270 215 E HN 0.880 nan 8.360 nan 0.000 0.414 216 T N 0.135 114.744 114.554 0.092 0.000 2.892 216 T HA 0.231 4.581 4.350 -0.000 0.000 0.280 216 T C 1.154 175.874 174.700 0.034 0.000 1.004 216 T CA -0.473 61.674 62.100 0.078 0.000 0.950 216 T CB 1.210 70.156 68.868 0.130 0.000 1.309 216 T HN 0.519 nan 8.240 nan 0.000 0.592 217 E N -0.358 119.810 120.200 -0.054 0.000 2.077 217 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 217 E C 1.371 177.798 176.600 -0.289 0.000 0.989 217 E CA 1.176 57.430 56.400 -0.242 0.000 0.800 217 E CB -0.048 29.381 29.700 -0.452 0.000 0.746 217 E HN 0.684 nan 8.360 nan 0.000 0.452 218 H N -2.507 116.659 119.070 0.161 0.000 2.827 218 H HA 0.145 4.701 4.556 -0.000 0.000 0.269 218 H C -0.462 174.774 175.328 -0.153 0.000 1.031 218 H CA 0.093 56.154 56.048 0.021 0.000 1.202 218 H CB 0.151 29.953 29.762 0.066 0.000 1.511 218 H HN 0.090 nan 8.280 nan 0.000 0.517 219 W N 0.526 121.907 121.300 0.134 0.000 2.929 219 W HA 0.531 5.191 4.660 -0.000 0.000 0.345 219 W C -0.964 175.592 176.519 0.060 0.000 1.151 219 W CA -0.810 56.605 57.345 0.117 0.000 1.111 219 W CB 1.312 30.851 29.460 0.133 0.000 1.449 219 W HN -0.239 nan 8.180 nan 0.000 0.572 220 L N 1.964 123.387 121.223 0.333 0.000 2.505 220 L HA 0.827 5.167 4.340 -0.000 0.000 0.266 220 L C -1.115 175.865 176.870 0.182 0.000 0.954 220 L CA -0.788 54.158 54.840 0.177 0.000 0.852 220 L CB 1.562 43.672 42.059 0.085 0.000 1.282 220 L HN 0.514 nan 8.230 nan 0.000 0.403 221 A N 4.703 127.579 122.820 0.094 0.000 2.330 221 A HA 0.873 5.193 4.320 -0.000 0.000 0.313 221 A C -1.023 176.563 177.584 0.004 0.000 1.124 221 A CA -0.103 51.963 52.037 0.049 0.000 0.774 221 A CB 1.426 20.407 19.000 -0.031 0.000 1.198 221 A HN 1.252 nan 8.150 nan 0.000 0.465 222 V N -0.262 119.666 119.914 0.023 0.000 3.160 222 V HA 0.808 4.928 4.120 -0.000 0.000 0.310 222 V C -0.681 175.427 176.094 0.023 0.000 1.181 222 V CA -0.848 61.455 62.300 0.005 0.000 1.047 222 V CB 1.655 33.475 31.823 -0.005 0.000 1.068 222 V HN 0.609 nan 8.190 nan 0.000 0.441 223 V N 3.677 123.597 119.914 0.011 0.000 2.304 223 V HA 0.373 4.493 4.120 -0.000 0.000 0.262 223 V C -2.067 173.991 176.094 -0.060 0.000 1.061 223 V CA -1.552 60.760 62.300 0.020 0.000 0.872 223 V CB 0.746 32.585 31.823 0.027 0.000 1.077 223 V HN 0.918 nan 8.190 nan 0.000 0.480 224 P HA -0.138 nan 4.420 nan 0.000 0.264 224 P C 0.528 177.502 177.300 -0.543 0.000 1.179 224 P CA 0.305 63.114 63.100 -0.485 0.000 0.763 224 P CB 0.672 31.915 31.700 -0.762 0.000 0.806 225 Y N 3.751 123.646 120.300 -0.675 0.000 2.181 225 Y HA -0.190 4.360 4.550 -0.000 0.000 0.284 225 Y C 1.508 177.313 175.900 -0.157 0.000 1.179 225 Y CA 1.798 59.726 58.100 -0.287 0.000 1.179 225 Y CB -0.505 37.904 38.460 -0.085 0.000 0.973 225 Y HN 0.490 nan 8.280 nan 0.000 0.519 226 W N 0.316 121.631 121.300 0.025 0.000 3.194 226 W HA 0.714 5.374 4.660 0.000 0.000 0.408 226 W C 0.461 176.954 176.519 -0.044 0.000 1.072 226 W CA -0.953 56.349 57.345 -0.072 0.000 1.953 226 W CB -1.407 28.019 29.460 -0.056 0.000 1.091 226 W HN 0.138 nan 8.180 nan 0.000 0.699 227 A N 1.217 123.960 122.820 -0.127 0.000 2.587 227 A HA 0.389 4.709 4.320 -0.000 0.000 0.233 227 A C 1.392 179.007 177.584 0.052 0.000 1.049 227 A CA 0.999 53.047 52.037 0.019 0.000 0.754 227 A CB 0.466 19.453 19.000 -0.021 0.000 0.977 227 A HN 0.730 nan 8.150 nan 0.000 0.509 228 A N 2.209 125.086 122.820 0.094 0.000 1.938 228 A HA 0.337 4.657 4.320 -0.000 0.000 0.207 228 A C 0.440 177.891 177.584 -0.222 0.000 1.292 228 A CA 0.002 51.978 52.037 -0.102 0.000 0.700 228 A CB -0.414 18.466 19.000 -0.199 0.000 0.947 228 A HN 0.834 nan 8.150 nan 0.000 0.476 229 W N 0.643 121.971 121.300 0.048 0.000 2.158 229 W HA 0.328 4.988 4.660 -0.000 0.000 0.339 229 W C -1.560 174.965 176.519 0.010 0.000 1.294 229 W CA -1.339 56.037 57.345 0.052 0.000 1.231 229 W CB -0.002 29.538 29.460 0.134 0.000 1.143 229 W HN 0.191 nan 8.180 nan 0.000 0.571 230 P HA -0.254 nan 4.420 nan 0.000 0.216 230 P C 0.481 177.550 177.300 -0.385 0.000 1.167 230 P CA 1.931 64.929 63.100 -0.169 0.000 0.914 230 P CB -0.039 31.578 31.700 -0.137 0.000 0.793 231 F N -1.261 118.878 119.950 0.314 0.000 2.837 231 F HA 0.239 4.766 4.527 -0.000 0.000 0.298 231 F C 1.039 177.083 175.800 0.405 0.000 1.161 231 F CA -0.714 57.484 58.000 0.330 0.000 1.353 231 F CB -0.536 38.685 39.000 0.369 0.000 0.951 231 F HN -0.110 nan 8.300 nan 0.000 0.508 232 E N 1.642 122.105 120.200 0.438 0.000 2.392 232 E HA 0.219 4.569 4.350 -0.000 0.000 0.264 232 E C -0.050 176.778 176.600 0.379 0.000 1.024 232 E CA 0.095 56.780 56.400 0.476 0.000 0.903 232 E CB 0.937 30.948 29.700 0.519 0.000 0.963 232 E HN 0.288 nan 8.360 nan 0.000 0.432 233 T N 1.290 116.077 114.554 0.388 0.000 2.916 233 T HA 0.565 4.915 4.350 -0.000 0.000 0.292 233 T C -0.816 174.016 174.700 0.220 0.000 1.064 233 T CA -1.025 61.218 62.100 0.239 0.000 1.011 233 T CB 1.387 70.312 68.868 0.095 0.000 1.152 233 T HN 0.304 nan 8.240 nan 0.000 0.510 234 L N 1.939 123.248 121.223 0.143 0.000 2.406 234 L HA 0.701 5.041 4.340 -0.000 0.000 0.270 234 L C -1.598 175.349 176.870 0.128 0.000 0.982 234 L CA -0.961 53.949 54.840 0.116 0.000 0.843 234 L CB 1.400 43.536 42.059 0.128 0.000 1.225 234 L HN 0.780 nan 8.230 nan 0.000 0.412 235 L N 6.732 128.036 121.223 0.135 0.000 2.265 235 L HA 0.788 5.128 4.340 -0.000 0.000 0.289 235 L C -1.439 175.669 176.870 0.396 0.000 1.033 235 L CA -0.170 54.812 54.840 0.237 0.000 0.814 235 L CB 1.035 43.226 42.059 0.219 0.000 1.203 235 L HN 0.588 nan 8.230 nan 0.000 0.423 236 L N 4.398 125.888 121.223 0.444 0.000 2.403 236 L HA 0.838 5.178 4.340 -0.000 0.000 0.253 236 L C -2.655 174.261 176.870 0.076 0.000 1.045 236 L CA -2.172 52.895 54.840 0.379 0.000 0.845 236 L CB 0.630 42.844 42.059 0.259 0.000 1.447 236 L HN 0.271 nan 8.230 nan 0.000 0.411 237 P HA 0.354 nan 4.420 nan 0.000 0.285 237 P C -0.108 177.022 177.300 -0.284 0.000 1.259 237 P CA -0.464 62.164 63.100 -0.788 0.000 0.794 237 P CB 1.070 32.285 31.700 -0.808 0.000 0.940 238 K N 1.646 121.908 120.400 -0.229 0.000 2.057 238 K HA -0.031 4.289 4.320 -0.000 0.000 0.207 238 K C 1.048 177.622 176.600 -0.044 0.000 1.049 238 K CA 1.131 57.371 56.287 -0.078 0.000 0.931 238 K CB -0.205 32.273 32.500 -0.037 0.000 0.714 238 K HN 0.554 nan 8.250 nan 0.000 0.440 239 A N 0.839 123.620 122.820 -0.066 0.000 2.271 239 A HA 0.121 4.441 4.320 -0.000 0.000 0.288 239 A C -0.764 176.846 177.584 0.045 0.000 1.094 239 A CA -0.399 51.636 52.037 -0.003 0.000 0.828 239 A CB 0.127 19.119 19.000 -0.014 0.000 1.091 239 A HN 0.346 nan 8.150 nan 0.000 0.493 240 H N 0.438 119.498 119.070 -0.016 0.000 3.017 240 H HA 0.413 4.969 4.556 -0.000 0.000 0.276 240 H C -1.089 174.231 175.328 -0.013 0.000 1.062 240 H CA -0.124 55.931 56.048 0.011 0.000 1.486 240 H CB 0.122 29.914 29.762 0.051 0.000 1.507 240 H HN 0.289 nan 8.280 nan 0.000 0.508 241 V N 7.707 127.668 119.914 0.078 0.000 2.588 241 V HA 0.053 4.173 4.120 -0.000 0.000 0.304 241 V C 0.884 176.957 176.094 -0.034 0.000 1.042 241 V CA -0.666 61.593 62.300 -0.068 0.000 0.877 241 V CB 1.888 33.669 31.823 -0.071 0.000 0.996 241 V HN 0.771 nan 8.190 nan 0.000 0.425 242 L N 2.440 123.577 121.223 -0.144 0.000 2.130 242 L HA 0.299 4.639 4.340 -0.000 0.000 0.200 242 L C 0.986 177.775 176.870 -0.135 0.000 1.075 242 L CA 0.948 55.722 54.840 -0.110 0.000 0.768 242 L CB -0.144 41.801 42.059 -0.190 0.000 0.933 242 L HN 0.575 nan 8.230 nan 0.000 0.451 243 R N -0.755 119.638 120.500 -0.178 0.000 2.912 243 R HA 0.326 4.666 4.340 -0.000 0.000 0.262 243 R C 0.766 176.973 176.300 -0.155 0.000 1.057 243 R CA -0.652 55.323 56.100 -0.209 0.000 0.981 243 R CB 2.262 32.385 30.300 -0.294 0.000 1.201 243 R HN -0.084 nan 8.270 nan 0.000 0.484 244 I N 1.195 121.647 120.570 -0.196 0.000 2.493 244 I HA -0.215 3.955 4.170 -0.000 0.000 0.254 244 I C 1.643 177.684 176.117 -0.126 0.000 1.160 244 I CA 1.591 62.757 61.300 -0.223 0.000 1.445 244 I CB 0.091 37.823 38.000 -0.447 0.000 1.086 244 I HN 0.797 nan 8.210 nan 0.000 0.433 245 T N -2.465 112.032 114.554 -0.095 0.000 3.051 245 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 245 T C 1.054 175.726 174.700 -0.048 0.000 1.127 245 T CA 0.939 63.012 62.100 -0.044 0.000 1.107 245 T CB -0.371 68.501 68.868 0.006 0.000 0.898 245 T HN 0.316 nan 8.240 nan 0.000 0.517 246 D N 0.743 121.100 120.400 -0.071 0.000 2.349 246 D HA 0.269 4.909 4.640 -0.000 0.000 0.214 246 D C 0.437 176.701 176.300 -0.061 0.000 1.063 246 D CA -0.126 53.832 54.000 -0.070 0.000 0.847 246 D CB 0.045 40.786 40.800 -0.098 0.000 0.933 246 D HN 0.419 nan 8.370 nan 0.000 0.513 247 L N 1.476 122.673 121.223 -0.043 0.000 2.439 247 L HA 0.109 4.449 4.340 -0.000 0.000 0.269 247 L C 1.444 178.297 176.870 -0.030 0.000 1.179 247 L CA -0.223 54.602 54.840 -0.024 0.000 0.828 247 L CB 0.562 42.648 42.059 0.046 0.000 1.106 247 L HN -0.014 nan 8.230 nan 0.000 0.467 248 T N -2.519 112.002 114.554 -0.054 0.000 2.766 248 T HA 0.032 4.382 4.350 -0.000 0.000 0.295 248 T C 0.782 175.467 174.700 -0.025 0.000 1.024 248 T CA -0.733 61.336 62.100 -0.052 0.000 1.018 248 T CB 0.752 69.564 68.868 -0.093 0.000 1.002 248 T HN 0.540 nan 8.240 nan 0.000 0.532 249 D N 0.745 121.137 120.400 -0.014 0.000 2.178 249 D HA -0.057 4.583 4.640 -0.000 0.000 0.201 249 D C 2.330 178.641 176.300 0.019 0.000 0.980 249 D CA 1.522 55.524 54.000 0.004 0.000 0.842 249 D CB -0.698 40.105 40.800 0.004 0.000 0.948 249 D HN 0.733 nan 8.370 nan 0.000 0.472 250 A N 1.126 123.950 122.820 0.006 0.000 1.858 250 A HA -0.236 4.084 4.320 -0.000 0.000 0.216 250 A C 2.153 179.772 177.584 0.058 0.000 1.190 250 A CA 1.424 53.487 52.037 0.042 0.000 0.617 250 A CB -0.713 18.308 19.000 0.035 0.000 0.827 250 A HN 0.189 nan 8.150 nan 0.000 0.443 251 Q N -1.060 118.682 119.800 -0.098 0.000 2.181 251 Q HA -0.216 4.124 4.340 -0.000 0.000 0.205 251 Q C 2.339 178.547 176.000 0.347 0.000 0.980 251 Q CA 1.651 57.485 55.803 0.052 0.000 0.862 251 Q CB -0.210 28.486 28.738 -0.069 0.000 0.905 251 Q HN 0.721 nan 8.270 nan 0.000 0.429 252 R N 0.519 121.118 120.500 0.165 0.000 2.062 252 R HA -0.125 4.215 4.340 -0.000 0.000 0.231 252 R C 2.274 178.612 176.300 0.063 0.000 1.136 252 R CA 1.858 58.026 56.100 0.113 0.000 0.948 252 R CB -0.077 30.250 30.300 0.046 0.000 0.845 252 R HN 0.133 nan 8.270 nan 0.000 0.430 253 S N 0.703 116.442 115.700 0.065 0.000 2.368 253 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 253 S C 1.487 176.116 174.600 0.049 0.000 1.030 253 S CA 1.547 59.770 58.200 0.037 0.000 0.999 253 S CB -0.476 62.749 63.200 0.041 0.000 0.844 253 S HN 0.446 nan 8.310 nan 0.000 0.459 254 D N 1.073 121.567 120.400 0.157 0.000 2.218 254 D HA -0.060 4.580 4.640 -0.000 0.000 0.204 254 D C 1.732 178.009 176.300 -0.038 0.000 0.976 254 D CA 0.371 54.491 54.000 0.201 0.000 0.853 254 D CB -0.233 40.876 40.800 0.515 0.000 0.939 254 D HN 0.288 nan 8.370 nan 0.000 0.481 255 L N 0.083 121.185 121.223 -0.202 0.000 2.072 255 L HA 0.143 4.483 4.340 -0.000 0.000 0.205 255 L C 2.068 178.702 176.870 -0.393 0.000 1.079 255 L CA 1.858 56.237 54.840 -0.769 0.000 0.752 255 L CB -0.968 40.685 42.059 -0.677 0.000 0.906 255 L HN 0.006 nan 8.230 nan 0.000 0.436 256 A N -0.274 122.430 122.820 -0.193 0.000 1.908 256 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 256 A C 2.247 179.753 177.584 -0.130 0.000 1.181 256 A CA 2.029 53.979 52.037 -0.144 0.000 0.627 256 A CB -1.070 17.859 19.000 -0.119 0.000 0.818 256 A HN 0.501 nan 8.150 nan 0.000 0.445 257 L N -0.226 120.931 121.223 -0.109 0.000 2.017 257 L HA -0.051 4.289 4.340 -0.000 0.000 0.208 257 L C 2.700 179.508 176.870 -0.103 0.000 1.073 257 L CA 2.275 57.066 54.840 -0.082 0.000 0.745 257 L CB -1.007 41.028 42.059 -0.040 0.000 0.894 257 L HN 0.349 nan 8.230 nan 0.000 0.432 258 A N -0.581 122.149 122.820 -0.150 0.000 1.908 258 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 258 A C 2.316 179.804 177.584 -0.161 0.000 1.181 258 A CA 2.107 54.053 52.037 -0.152 0.000 0.627 258 A CB -0.952 17.911 19.000 -0.229 0.000 0.818 258 A HN 0.505 nan 8.150 nan 0.000 0.445 259 L N -0.804 120.320 121.223 -0.166 0.000 2.017 259 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 259 L C 2.657 179.462 176.870 -0.108 0.000 1.073 259 L CA 2.042 56.821 54.840 -0.102 0.000 0.745 259 L CB -0.362 41.685 42.059 -0.019 0.000 0.894 259 L HN 0.471 nan 8.230 nan 0.000 0.432 260 K N 0.294 120.634 120.400 -0.100 0.000 2.063 260 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 260 K C 2.100 178.649 176.600 -0.085 0.000 1.048 260 K CA 1.507 57.742 56.287 -0.086 0.000 0.928 260 K CB 0.081 32.532 32.500 -0.081 0.000 0.713 260 K HN 0.210 nan 8.250 nan 0.000 0.442 261 K N 0.536 120.876 120.400 -0.100 0.000 2.025 261 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 261 K C 2.196 178.698 176.600 -0.163 0.000 1.049 261 K CA 1.153 57.377 56.287 -0.105 0.000 0.933 261 K CB -0.196 32.245 32.500 -0.099 0.000 0.714 261 K HN 0.195 nan 8.250 nan 0.000 0.438 262 L N 1.575 122.655 121.223 -0.238 0.000 2.017 262 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 262 L C 2.581 179.193 176.870 -0.431 0.000 1.073 262 L CA 1.968 56.558 54.840 -0.417 0.000 0.745 262 L CB -0.746 40.998 42.059 -0.525 0.000 0.894 262 L HN 0.412 nan 8.230 nan 0.000 0.432 263 T N -4.499 109.911 114.554 -0.241 0.000 2.881 263 T HA -0.126 4.224 4.350 -0.000 0.000 0.270 263 T C 1.941 176.685 174.700 0.075 0.000 1.068 263 T CA 1.369 63.459 62.100 -0.017 0.000 1.131 263 T CB -0.265 68.655 68.868 0.088 0.000 0.871 263 T HN 0.229 nan 8.240 nan 0.000 0.479 264 S N 1.545 117.261 115.700 0.026 0.000 2.345 264 S HA -0.020 4.450 4.470 -0.000 0.000 0.220 264 S C 2.288 176.919 174.600 0.052 0.000 1.031 264 S CA 0.866 59.154 58.200 0.147 0.000 0.996 264 S CB -0.285 62.974 63.200 0.097 0.000 0.882 264 S HN 0.546 nan 8.310 nan 0.000 0.445 265 R N -0.109 120.331 120.500 -0.101 0.000 2.117 265 R HA -0.151 4.189 4.340 -0.000 0.000 0.243 265 R C 2.063 178.212 176.300 -0.252 0.000 1.143 265 R CA 1.535 57.518 56.100 -0.196 0.000 0.968 265 R CB -0.576 29.554 30.300 -0.283 0.000 0.863 265 R HN 0.386 nan 8.270 nan 0.000 0.444 266 Y N 1.409 121.504 120.300 -0.343 0.000 2.145 266 Y HA -0.202 4.348 4.550 -0.000 0.000 0.286 266 Y C 2.070 177.600 175.900 -0.617 0.000 1.145 266 Y CA 1.137 58.838 58.100 -0.666 0.000 1.148 266 Y CB -0.631 37.619 38.460 -0.349 0.000 0.981 266 Y HN 0.029 nan 8.280 nan 0.000 0.507 267 D N -0.652 119.797 120.400 0.082 0.000 2.144 267 D HA -0.139 4.501 4.640 -0.000 0.000 0.200 267 D C 1.797 178.174 176.300 0.128 0.000 0.978 267 D CA 1.033 55.203 54.000 0.285 0.000 0.833 267 D CB -0.305 40.850 40.800 0.592 0.000 0.961 267 D HN 0.233 nan 8.370 nan 0.000 0.470 268 N N 0.290 119.001 118.700 0.019 0.000 2.244 268 N HA -0.101 4.639 4.740 -0.000 0.000 0.183 268 N C 1.746 177.071 175.510 -0.308 0.000 1.016 268 N CA 0.125 53.098 53.050 -0.128 0.000 0.866 268 N CB -0.358 38.079 38.487 -0.083 0.000 0.980 268 N HN 0.145 nan 8.380 nan 0.000 0.430 269 L N -0.069 120.891 121.223 -0.438 0.000 1.991 269 L HA -0.160 4.180 4.340 -0.000 0.000 0.221 269 L C 0.749 177.202 176.870 -0.696 0.000 1.079 269 L CA 1.889 56.291 54.840 -0.731 0.000 0.778 269 L CB -0.416 40.921 42.059 -1.203 0.000 0.893 269 L HN 0.056 nan 8.230 nan 0.000 0.437 270 F N -0.908 118.922 119.950 -0.200 0.000 2.735 270 F HA 0.320 4.847 4.527 -0.000 0.000 0.308 270 F C 0.454 176.126 175.800 -0.213 0.000 1.112 270 F CA -1.032 56.886 58.000 -0.137 0.000 1.235 270 F CB -0.255 38.738 39.000 -0.011 0.000 1.027 270 F HN 0.001 nan 8.300 nan 0.000 0.528 271 Q N 0.588 120.215 119.800 -0.287 0.000 2.443 271 Q HA -0.231 4.109 4.340 -0.000 0.000 0.337 271 Q C -0.125 175.592 176.000 -0.472 0.000 1.401 271 Q CA 1.085 56.398 55.803 -0.818 0.000 0.943 271 Q CB -2.020 26.290 28.738 -0.713 0.000 1.177 271 Q HN 0.639 nan 8.270 nan 0.000 0.394 272 C N -3.968 115.324 119.300 -0.013 0.000 3.306 272 C HA 0.691 5.151 4.460 -0.000 0.000 0.335 272 C C 0.526 175.758 174.990 0.404 0.000 1.382 272 C CA -0.537 58.635 59.018 0.256 0.000 1.254 272 C CB 2.086 29.944 27.740 0.196 0.000 1.555 272 C HN 0.468 nan 8.230 nan 0.000 0.463 273 S N 0.678 116.571 115.700 0.322 0.000 2.429 273 S HA 0.385 4.855 4.470 -0.000 0.000 0.292 273 S C -0.592 174.155 174.600 0.246 0.000 1.183 273 S CA -0.176 58.184 58.200 0.268 0.000 1.088 273 S CB -0.697 62.587 63.200 0.141 0.000 1.018 273 S HN 0.704 nan 8.310 nan 0.000 0.511 274 F N 9.015 129.035 119.950 0.116 0.000 2.466 274 F HA 0.393 4.920 4.527 -0.000 0.000 0.363 274 F C -1.871 173.913 175.800 -0.028 0.000 1.109 274 F CA -2.197 55.840 58.000 0.062 0.000 1.161 274 F CB 0.662 39.709 39.000 0.080 0.000 1.117 274 F HN 0.427 nan 8.300 nan 0.000 0.539 275 P HA 0.232 nan 4.420 nan 0.000 0.274 275 P C -1.632 175.439 177.300 -0.382 0.000 1.237 275 P CA 0.246 63.116 63.100 -0.384 0.000 0.793 275 P CB 1.122 32.636 31.700 -0.310 0.000 0.977 276 Y N -2.983 117.207 120.300 -0.182 0.000 2.891 276 Y HA 0.606 5.156 4.550 -0.000 0.000 0.361 276 Y C -1.723 174.135 175.900 -0.071 0.000 1.255 276 Y CA -1.291 56.716 58.100 -0.155 0.000 1.103 276 Y CB -0.283 38.169 38.460 -0.012 0.000 1.454 276 Y HN 0.252 nan 8.280 nan 0.000 0.449 277 S N 1.678 117.585 115.700 0.345 0.000 2.532 277 S HA 0.827 5.297 4.470 -0.000 0.000 0.299 277 S C -0.940 173.696 174.600 0.059 0.000 1.105 277 S CA -0.564 57.777 58.200 0.235 0.000 1.018 277 S CB 1.195 64.440 63.200 0.076 0.000 1.021 277 S HN 0.874 nan 8.310 nan 0.000 0.483 278 M N 1.371 120.927 119.600 -0.073 0.000 2.618 278 M HA 1.003 5.483 4.480 -0.000 0.000 0.281 278 M C -0.490 175.531 176.300 -0.466 0.000 1.267 278 M CA -0.406 54.508 55.300 -0.643 0.000 0.845 278 M CB 1.489 33.258 32.600 -1.385 0.000 1.732 278 M HN 0.639 nan 8.290 nan 0.000 0.461 279 G N -0.129 108.229 108.800 -0.737 0.000 2.547 279 G HA2 0.540 4.500 3.960 -0.000 0.000 0.291 279 G HA3 0.540 4.500 3.960 -0.000 0.000 0.291 279 G C -2.720 171.686 174.900 -0.822 0.000 1.471 279 G CA -0.958 43.805 45.100 -0.562 0.000 0.798 279 G HN 0.809 nan 8.290 nan 0.000 0.504 280 W N 0.206 121.258 121.300 -0.414 0.000 2.417 280 W HA 0.656 5.316 4.660 -0.000 0.000 0.317 280 W C 0.321 176.706 176.519 -0.223 0.000 1.121 280 W CA -0.382 56.733 57.345 -0.384 0.000 1.208 280 W CB 1.324 30.538 29.460 -0.410 0.000 1.253 280 W HN 0.431 nan 8.180 nan 0.000 0.533 281 H N 1.285 120.339 119.070 -0.027 0.000 2.505 281 H HA 0.645 5.201 4.556 -0.000 0.000 0.338 281 H C 0.328 175.592 175.328 -0.107 0.000 1.057 281 H CA -0.726 55.310 56.048 -0.019 0.000 1.202 281 H CB 1.493 31.193 29.762 -0.103 0.000 1.466 281 H HN 0.654 nan 8.280 nan 0.000 0.499 282 G N 0.888 109.580 108.800 -0.180 0.000 2.682 282 G HA2 0.508 4.468 3.960 -0.000 0.000 0.290 282 G HA3 0.508 4.468 3.960 -0.000 0.000 0.290 282 G C -1.033 173.163 174.900 -1.172 0.000 1.425 282 G CA -0.547 44.301 45.100 -0.420 0.000 0.807 282 G HN 0.738 nan 8.290 nan 0.000 0.482 283 A N 1.152 123.323 122.820 -1.083 0.000 2.567 283 A HA 0.511 4.831 4.320 -0.000 0.000 0.240 283 A C -1.740 175.306 177.584 -0.896 0.000 1.053 283 A CA -0.211 51.038 52.037 -1.312 0.000 0.755 283 A CB -0.418 18.169 19.000 -0.687 0.000 0.978 283 A HN 0.417 nan 8.150 nan 0.000 0.507 284 P HA 0.180 nan 4.420 nan 0.000 0.273 284 P C -0.524 176.594 177.300 -0.303 0.000 1.250 284 P CA -0.091 62.925 63.100 -0.140 0.000 0.793 284 P CB 0.247 32.035 31.700 0.146 0.000 1.011 285 F N 0.945 120.885 119.950 -0.017 0.000 2.560 285 F HA 0.218 4.745 4.527 -0.000 0.000 0.338 285 F C 0.874 176.683 175.800 0.014 0.000 1.201 285 F CA -0.286 57.697 58.000 -0.028 0.000 1.291 285 F CB -0.676 38.301 39.000 -0.038 0.000 1.627 285 F HN 0.187 nan 8.300 nan 0.000 0.588 286 N N -0.713 118.042 118.700 0.092 0.000 2.284 286 N HA 0.279 5.019 4.740 -0.000 0.000 0.300 286 N C 0.949 176.494 175.510 0.058 0.000 1.047 286 N CA -0.918 52.187 53.050 0.093 0.000 0.821 286 N CB 1.532 40.081 38.487 0.104 0.000 1.337 286 N HN 0.249 nan 8.380 nan 0.000 0.482 287 G N 0.416 109.252 108.800 0.060 0.000 2.601 287 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.214 287 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.214 287 G C 0.229 175.151 174.900 0.037 0.000 1.132 287 G CA 0.344 45.470 45.100 0.044 0.000 0.761 287 G HN 0.740 nan 8.290 nan 0.000 0.550 288 E N 0.749 120.978 120.200 0.048 0.000 2.392 288 E HA 0.208 4.558 4.350 -0.000 0.000 0.256 288 E C -0.541 176.092 176.600 0.055 0.000 1.145 288 E CA -0.163 56.274 56.400 0.061 0.000 0.929 288 E CB 0.491 30.248 29.700 0.095 0.000 0.998 288 E HN 0.447 nan 8.360 nan 0.000 0.442 289 E N 1.230 121.473 120.200 0.073 0.000 2.152 289 E HA 0.182 4.532 4.350 -0.000 0.000 0.285 289 E C -0.202 176.489 176.600 0.151 0.000 1.043 289 E CA -0.236 56.203 56.400 0.065 0.000 0.839 289 E CB 0.325 30.052 29.700 0.045 0.000 1.069 289 E HN 0.259 nan 8.360 nan 0.000 0.399 290 N N 2.727 121.482 118.700 0.091 0.000 2.321 290 N HA -0.001 4.739 4.740 -0.000 0.000 0.242 290 N C 0.308 175.777 175.510 -0.068 0.000 1.141 290 N CA 0.097 53.195 53.050 0.080 0.000 0.864 290 N CB 0.544 39.008 38.487 -0.037 0.000 1.100 290 N HN 0.518 nan 8.380 nan 0.000 0.510 291 Q N -0.043 119.727 119.800 -0.050 0.000 2.376 291 Q HA -0.174 4.166 4.340 -0.000 0.000 0.211 291 Q C 1.498 177.310 176.000 -0.314 0.000 0.986 291 Q CA 1.189 56.894 55.803 -0.164 0.000 0.886 291 Q CB -0.069 28.504 28.738 -0.276 0.000 0.927 291 Q HN 0.611 nan 8.270 nan 0.000 0.457 292 H N -2.538 116.279 119.070 -0.421 0.000 2.548 292 H HA -0.027 4.529 4.556 -0.000 0.000 0.268 292 H C -0.090 175.221 175.328 -0.029 0.000 0.975 292 H CA -0.060 55.802 56.048 -0.309 0.000 1.195 292 H CB -0.479 29.166 29.762 -0.195 0.000 1.397 292 H HN 0.170 nan 8.280 nan 0.000 0.572 293 W N 2.208 123.254 121.300 -0.424 0.000 2.202 293 W HA 0.317 4.977 4.660 -0.000 0.000 0.332 293 W C 0.067 176.647 176.519 0.101 0.000 1.263 293 W CA -0.089 57.146 57.345 -0.184 0.000 1.223 293 W CB 0.986 30.297 29.460 -0.248 0.000 1.128 293 W HN 0.121 nan 8.180 nan 0.000 0.573 294 Q N 3.159 123.233 119.800 0.457 0.000 2.269 294 Q HA 0.330 4.670 4.340 -0.000 0.000 0.263 294 Q C -1.417 174.907 176.000 0.540 0.000 0.983 294 Q CA -0.882 55.175 55.803 0.424 0.000 0.777 294 Q CB 1.196 30.100 28.738 0.276 0.000 1.273 294 Q HN 0.449 nan 8.270 nan 0.000 0.440 295 L N 5.474 126.923 121.223 0.377 0.000 2.559 295 L HA 0.272 4.612 4.340 -0.000 0.000 0.282 295 L C -0.876 176.273 176.870 0.465 0.000 1.232 295 L CA 1.217 56.256 54.840 0.331 0.000 0.885 295 L CB 0.130 42.304 42.059 0.192 0.000 1.131 295 L HN 0.844 nan 8.230 nan 0.000 0.498 296 H N 3.020 122.356 119.070 0.444 0.000 3.068 296 H HA 0.731 5.287 4.556 -0.000 0.000 0.342 296 H C -1.781 173.523 175.328 -0.040 0.000 1.284 296 H CA -0.750 55.461 56.048 0.272 0.000 1.181 296 H CB 0.709 30.547 29.762 0.127 0.000 1.898 296 H HN 0.809 nan 8.280 nan 0.000 0.540 297 A N 2.502 125.072 122.820 -0.418 0.000 2.355 297 A HA 0.536 4.856 4.320 -0.000 0.000 0.324 297 A C -1.063 176.028 177.584 -0.821 0.000 1.117 297 A CA -0.752 50.615 52.037 -1.117 0.000 0.785 297 A CB 1.277 19.149 19.000 -1.880 0.000 1.254 297 A HN 0.754 nan 8.150 nan 0.000 0.453 298 H N 0.572 119.193 119.070 -0.750 0.000 2.524 298 H HA 0.518 5.074 4.556 -0.000 0.000 0.353 298 H C -1.684 173.015 175.328 -1.048 0.000 1.136 298 H CA -0.165 55.466 56.048 -0.695 0.000 1.193 298 H CB 1.564 30.756 29.762 -0.949 0.000 1.558 298 H HN 0.534 nan 8.280 nan 0.000 0.515 299 F N 2.134 121.795 119.950 -0.481 0.000 2.449 299 F HA 0.227 4.754 4.527 -0.000 0.000 0.342 299 F C -0.673 174.984 175.800 -0.240 0.000 1.127 299 F CA -0.696 57.072 58.000 -0.386 0.000 0.975 299 F CB 1.080 40.005 39.000 -0.125 0.000 1.146 299 F HN 0.400 nan 8.300 nan 0.000 0.444 300 Y N 3.757 124.089 120.300 0.053 0.000 2.863 300 Y HA 0.380 4.930 4.550 -0.000 0.000 0.348 300 Y C -2.601 173.112 175.900 -0.310 0.000 1.028 300 Y CA -3.722 54.296 58.100 -0.136 0.000 1.213 300 Y CB 0.264 38.511 38.460 -0.355 0.000 1.120 300 Y HN 0.269 nan 8.280 nan 0.000 0.598 301 P HA 0.285 nan 4.420 nan 0.000 0.290 301 P C -2.232 174.986 177.300 -0.138 0.000 1.276 301 P CA -2.030 60.992 63.100 -0.130 0.000 0.808 301 P CB 2.026 33.680 31.700 -0.077 0.000 0.966 302 P HA 0.056 nan 4.420 nan 0.000 0.234 302 P C 0.430 177.742 177.300 0.019 0.000 1.175 302 P CA 0.476 63.492 63.100 -0.139 0.000 0.801 302 P CB 0.479 31.999 31.700 -0.300 0.000 0.891 303 L N 0.386 121.565 121.223 -0.073 0.000 2.525 303 L HA -0.028 4.312 4.340 -0.000 0.000 0.278 303 L C 1.719 178.827 176.870 0.397 0.000 1.218 303 L CA -0.009 54.894 54.840 0.105 0.000 0.878 303 L CB 0.264 42.409 42.059 0.144 0.000 1.127 303 L HN -0.048 nan 8.230 nan 0.000 0.492 304 L N 2.868 124.244 121.223 0.255 0.000 2.775 304 L HA 0.211 4.551 4.340 -0.000 0.000 0.175 304 L C 2.066 179.138 176.870 0.337 0.000 1.110 304 L CA 0.816 55.858 54.840 0.335 0.000 0.862 304 L CB -0.211 41.898 42.059 0.084 0.000 1.381 304 L HN 0.473 nan 8.230 nan 0.000 0.499 305 R N -0.264 120.241 120.500 0.008 0.000 2.112 305 R HA 0.282 4.622 4.340 -0.000 0.000 0.216 305 R C 0.398 176.491 176.300 -0.345 0.000 1.080 305 R CA 0.866 56.928 56.100 -0.063 0.000 0.996 305 R CB 0.195 30.422 30.300 -0.120 0.000 0.902 305 R HN 0.596 nan 8.270 nan 0.000 0.449 306 S N -2.398 112.838 115.700 -0.773 0.000 2.714 306 S HA 0.362 4.832 4.470 -0.000 0.000 0.280 306 S C 0.070 173.993 174.600 -1.129 0.000 1.200 306 S CA -0.321 57.109 58.200 -1.282 0.000 0.900 306 S CB 0.908 63.812 63.200 -0.493 0.000 1.235 306 S HN -0.006 nan 8.310 nan 0.000 0.512 307 A N 0.538 122.962 122.820 -0.661 0.000 2.209 307 A HA 0.245 4.565 4.320 -0.000 0.000 0.212 307 A C 1.695 179.192 177.584 -0.145 0.000 1.158 307 A CA 1.689 53.592 52.037 -0.223 0.000 0.742 307 A CB -1.188 17.801 19.000 -0.018 0.000 0.790 307 A HN 1.535 nan 8.150 nan 0.000 0.472 308 T N -4.522 109.932 114.554 -0.167 0.000 3.040 308 T HA 0.424 4.774 4.350 -0.000 0.000 0.266 308 T C -0.145 174.521 174.700 -0.057 0.000 1.005 308 T CA 0.031 62.089 62.100 -0.070 0.000 0.906 308 T CB 0.160 69.017 68.868 -0.019 0.000 1.082 308 T HN 0.005 nan 8.240 nan 0.000 0.531 309 V N 3.359 123.181 119.914 -0.153 0.000 2.380 309 V HA 0.525 4.645 4.120 -0.000 0.000 0.286 309 V C 0.031 175.984 176.094 -0.234 0.000 1.015 309 V CA -1.254 60.922 62.300 -0.207 0.000 0.834 309 V CB 1.083 32.727 31.823 -0.298 0.000 1.009 309 V HN 0.589 nan 8.190 nan 0.000 0.428 310 R N 2.797 123.169 120.500 -0.214 0.000 2.607 310 R HA 0.770 5.110 4.340 -0.000 0.000 0.261 310 R C -0.355 175.798 176.300 -0.245 0.000 1.051 310 R CA -0.985 54.983 56.100 -0.220 0.000 1.110 310 R CB 1.207 31.323 30.300 -0.308 0.000 1.158 310 R HN 0.393 nan 8.270 nan 0.000 0.543 311 K N 1.289 121.630 120.400 -0.099 0.000 2.201 311 K HA 0.213 4.533 4.320 -0.000 0.000 0.278 311 K C -1.687 174.918 176.600 0.008 0.000 1.027 311 K CA -0.248 56.035 56.287 -0.006 0.000 0.909 311 K CB 0.563 33.102 32.500 0.065 0.000 1.062 311 K HN 0.484 nan 8.250 nan 0.000 0.465 312 F N 4.489 124.468 119.950 0.048 0.000 2.361 312 F HA 0.373 4.900 4.527 -0.000 0.000 0.364 312 F C 0.386 176.217 175.800 0.052 0.000 1.117 312 F CA -0.680 57.394 58.000 0.123 0.000 1.071 312 F CB 1.275 40.378 39.000 0.171 0.000 1.188 312 F HN 0.393 nan 8.300 nan 0.000 0.464 313 M N 6.172 125.868 119.600 0.160 0.000 2.775 313 M HA 0.336 4.816 4.480 -0.000 0.000 0.313 313 M C -0.709 175.658 176.300 0.113 0.000 1.429 313 M CA -0.081 55.217 55.300 -0.004 0.000 1.494 313 M CB -0.486 32.032 32.600 -0.138 0.000 1.274 313 M HN 0.497 nan 8.290 nan 0.000 0.491 314 V N 0.321 120.318 119.914 0.138 0.000 3.103 314 V HA 1.001 5.121 4.120 -0.000 0.000 0.311 314 V C 0.647 176.804 176.094 0.106 0.000 1.322 314 V CA -0.209 62.170 62.300 0.132 0.000 1.063 314 V CB 0.603 32.530 31.823 0.174 0.000 1.090 314 V HN 0.772 nan 8.190 nan 0.000 0.462 315 G N 0.025 108.876 108.800 0.085 0.000 2.660 315 G HA2 -0.452 3.508 3.960 -0.000 0.000 0.321 315 G HA3 -0.452 3.508 3.960 -0.000 0.000 0.321 315 G C 0.623 175.571 174.900 0.080 0.000 1.246 315 G CA 1.968 47.119 45.100 0.084 0.000 1.000 315 G HN 2.035 nan 8.290 nan 0.000 0.550 316 Y N 2.464 122.771 120.300 0.011 0.000 2.228 316 Y HA -0.120 4.430 4.550 -0.000 0.000 0.285 316 Y C 2.896 178.793 175.900 -0.005 0.000 1.178 316 Y CA 2.892 60.994 58.100 0.003 0.000 1.202 316 Y CB -0.147 38.315 38.460 0.002 0.000 0.974 316 Y HN 0.634 nan 8.280 nan 0.000 0.527 317 E N -0.718 119.541 120.200 0.098 0.000 2.216 317 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 317 E C 1.970 178.527 176.600 -0.072 0.000 0.988 317 E CA 1.212 57.623 56.400 0.018 0.000 0.834 317 E CB -0.121 29.599 29.700 0.033 0.000 0.772 317 E HN 0.607 nan 8.360 nan 0.000 0.479 318 M N -0.102 119.466 119.600 -0.054 0.000 2.435 318 M HA 0.039 4.519 4.480 -0.000 0.000 0.265 318 M C 1.716 177.962 176.300 -0.091 0.000 1.104 318 M CA 0.757 56.028 55.300 -0.049 0.000 1.140 318 M CB 0.323 32.919 32.600 -0.006 0.000 1.372 318 M HN 0.044 nan 8.290 nan 0.000 0.456 319 L N -0.900 120.236 121.223 -0.145 0.000 2.585 319 L HA 0.244 4.584 4.340 -0.000 0.000 0.226 319 L C 1.670 178.380 176.870 -0.267 0.000 1.113 319 L CA 0.059 54.799 54.840 -0.166 0.000 0.876 319 L CB -0.047 41.931 42.059 -0.134 0.000 1.072 319 L HN 0.224 nan 8.230 nan 0.000 0.468 320 A N -1.011 121.556 122.820 -0.421 0.000 1.748 320 A HA 0.398 4.718 4.320 -0.000 0.000 0.171 320 A C -0.097 177.302 177.584 -0.308 0.000 1.736 320 A CA -0.051 51.688 52.037 -0.498 0.000 1.179 320 A CB 0.802 19.100 19.000 -1.171 0.000 0.961 320 A HN 0.111 nan 8.150 nan 0.000 0.653 321 E N -1.211 118.796 120.200 -0.322 0.000 2.401 321 E HA 0.452 4.802 4.350 -0.000 0.000 0.280 321 E C -1.419 175.216 176.600 0.059 0.000 1.039 321 E CA -0.499 55.880 56.400 -0.036 0.000 0.814 321 E CB 1.710 31.467 29.700 0.095 0.000 1.275 321 E HN 0.233 nan 8.360 nan 0.000 0.448 322 T N 2.467 117.031 114.554 0.018 0.000 2.928 322 T HA 0.066 4.416 4.350 -0.000 0.000 0.305 322 T C -0.581 174.127 174.700 0.013 0.000 1.035 322 T CA 0.223 62.303 62.100 -0.035 0.000 1.145 322 T CB 0.636 69.432 68.868 -0.121 0.000 0.963 322 T HN 0.239 nan 8.240 nan 0.000 0.545 323 Q N 3.614 123.402 119.800 -0.020 0.000 2.303 323 Q HA 0.253 4.593 4.340 -0.000 0.000 0.267 323 Q C -0.653 175.285 176.000 -0.103 0.000 1.011 323 Q CA -0.828 54.954 55.803 -0.036 0.000 0.740 323 Q CB 1.092 29.829 28.738 -0.002 0.000 1.250 323 Q HN 0.836 nan 8.270 nan 0.000 0.458 324 R N 2.280 122.705 120.500 -0.124 0.000 2.500 324 R HA 0.412 4.752 4.340 -0.000 0.000 0.277 324 R C -0.343 175.889 176.300 -0.114 0.000 1.026 324 R CA -0.458 55.558 56.100 -0.141 0.000 1.058 324 R CB 0.990 31.195 30.300 -0.158 0.000 1.078 324 R HN 0.388 nan 8.270 nan 0.000 0.509 325 D N 1.935 122.274 120.400 -0.102 0.000 2.333 325 D HA 0.060 4.700 4.640 -0.000 0.000 0.208 325 D C 0.710 176.960 176.300 -0.084 0.000 0.984 325 D CA 0.689 54.645 54.000 -0.073 0.000 0.873 325 D CB 0.189 40.965 40.800 -0.040 0.000 0.935 325 D HN 0.484 nan 8.370 nan 0.000 0.521 326 L N -1.746 119.410 121.223 -0.112 0.000 2.409 326 L HA 0.527 4.867 4.340 -0.000 0.000 0.255 326 L C -0.092 176.705 176.870 -0.121 0.000 1.027 326 L CA -1.085 53.688 54.840 -0.112 0.000 0.834 326 L CB 1.931 43.926 42.059 -0.106 0.000 1.426 326 L HN -0.275 nan 8.230 nan 0.000 0.411 327 T N -1.487 113.014 114.554 -0.089 0.000 2.860 327 T HA 0.456 4.806 4.350 -0.000 0.000 0.299 327 T C 1.221 175.872 174.700 -0.082 0.000 1.045 327 T CA 0.124 62.186 62.100 -0.063 0.000 1.071 327 T CB 1.506 70.372 68.868 -0.004 0.000 0.985 327 T HN 0.917 nan 8.240 nan 0.000 0.537 328 A N 1.283 124.053 122.820 -0.084 0.000 2.019 328 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 328 A C 2.136 179.699 177.584 -0.035 0.000 1.164 328 A CA 1.549 53.538 52.037 -0.081 0.000 0.644 328 A CB -0.880 18.054 19.000 -0.111 0.000 0.805 328 A HN 0.918 nan 8.150 nan 0.000 0.449 329 E N 0.058 120.249 120.200 -0.015 0.000 2.046 329 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 329 E C 2.199 178.803 176.600 0.005 0.000 0.982 329 E CA 1.438 57.842 56.400 0.007 0.000 0.800 329 E CB -0.348 29.363 29.700 0.019 0.000 0.756 329 E HN 0.747 nan 8.360 nan 0.000 0.449 330 Q N 0.152 119.947 119.800 -0.008 0.000 2.096 330 Q HA -0.129 4.211 4.340 -0.000 0.000 0.204 330 Q C 2.230 178.254 176.000 0.039 0.000 0.982 330 Q CA 1.535 57.340 55.803 0.005 0.000 0.850 330 Q CB -0.277 28.451 28.738 -0.017 0.000 0.901 330 Q HN 0.311 nan 8.270 nan 0.000 0.422 331 A N 1.033 123.849 122.820 -0.007 0.000 1.930 331 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 331 A C 2.293 179.991 177.584 0.190 0.000 1.175 331 A CA 1.508 53.575 52.037 0.050 0.000 0.627 331 A CB -0.740 18.080 19.000 -0.300 0.000 0.815 331 A HN 0.398 nan 8.150 nan 0.000 0.443 332 A N -0.123 122.747 122.820 0.085 0.000 1.877 332 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 332 A C 1.984 179.595 177.584 0.045 0.000 1.186 332 A CA 2.165 54.240 52.037 0.062 0.000 0.620 332 A CB -0.509 18.505 19.000 0.023 0.000 0.822 332 A HN 0.509 nan 8.150 nan 0.000 0.443 333 E N 0.465 120.690 120.200 0.041 0.000 2.085 333 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 333 E C 2.144 178.759 176.600 0.025 0.000 0.994 333 E CA 1.649 58.063 56.400 0.024 0.000 0.801 333 E CB -0.351 29.363 29.700 0.023 0.000 0.743 333 E HN 0.562 nan 8.360 nan 0.000 0.453 334 R N -0.232 120.311 120.500 0.073 0.000 2.091 334 R HA -0.090 4.250 4.340 -0.000 0.000 0.238 334 R C 2.633 178.906 176.300 -0.045 0.000 1.136 334 R CA 1.519 57.651 56.100 0.054 0.000 0.959 334 R CB -0.555 29.859 30.300 0.191 0.000 0.856 334 R HN 0.300 nan 8.270 nan 0.000 0.437 335 L N 0.045 121.257 121.223 -0.019 0.000 2.141 335 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 335 L C 2.467 179.262 176.870 -0.124 0.000 1.094 335 L CA 1.071 55.838 54.840 -0.122 0.000 0.763 335 L CB -0.238 41.781 42.059 -0.068 0.000 0.908 335 L HN 0.126 nan 8.230 nan 0.000 0.437 336 R N -0.438 120.017 120.500 -0.074 0.000 2.276 336 R HA 0.024 4.364 4.340 -0.000 0.000 0.203 336 R C 2.142 178.401 176.300 -0.069 0.000 1.017 336 R CA 0.741 56.798 56.100 -0.071 0.000 1.010 336 R CB -0.030 30.243 30.300 -0.044 0.000 0.900 336 R HN 0.289 nan 8.270 nan 0.000 0.469 337 A N 1.018 123.795 122.820 -0.072 0.000 2.016 337 A HA -0.002 4.318 4.320 -0.000 0.000 0.217 337 A C 1.260 178.796 177.584 -0.080 0.000 1.162 337 A CA 0.415 52.413 52.037 -0.065 0.000 0.662 337 A CB -0.131 18.836 19.000 -0.056 0.000 0.812 337 A HN 0.138 nan 8.150 nan 0.000 0.450 338 V N -2.332 117.515 119.914 -0.112 0.000 3.170 338 V HA 0.597 4.717 4.120 -0.000 0.000 0.309 338 V C 0.530 176.567 176.094 -0.094 0.000 1.071 338 V CA -0.327 61.902 62.300 -0.117 0.000 1.063 338 V CB 1.098 32.820 31.823 -0.168 0.000 1.123 338 V HN 0.255 nan 8.190 nan 0.000 0.464 339 S N 0.576 116.230 115.700 -0.077 0.000 2.601 339 S HA 0.215 4.685 4.470 -0.000 0.000 0.271 339 S C 0.608 175.172 174.600 -0.060 0.000 1.305 339 S CA 0.148 58.314 58.200 -0.057 0.000 1.022 339 S CB 0.822 64.000 63.200 -0.037 0.000 0.940 339 S HN 1.120 nan 8.310 nan 0.000 0.525 340 D N 2.484 122.852 120.400 -0.053 0.000 2.325 340 D HA 0.121 4.761 4.640 -0.000 0.000 0.225 340 D C 0.111 176.397 176.300 -0.023 0.000 1.096 340 D CA 0.037 54.004 54.000 -0.055 0.000 0.844 340 D CB -0.437 40.322 40.800 -0.068 0.000 0.925 340 D HN 0.449 nan 8.370 nan 0.000 0.513 341 I N 1.125 121.689 120.570 -0.010 0.000 2.336 341 I HA 0.097 4.267 4.170 -0.000 0.000 0.292 341 I C 0.573 176.708 176.117 0.030 0.000 0.991 341 I CA -0.962 60.345 61.300 0.012 0.000 1.227 341 I CB 1.192 39.193 38.000 0.001 0.000 1.366 341 I HN 0.041 nan 8.210 nan 0.000 0.466 342 H N 6.673 125.721 119.070 -0.036 0.000 3.070 342 H HA -0.065 4.491 4.556 -0.000 0.000 0.313 342 H C 0.791 176.082 175.328 -0.062 0.000 0.997 342 H CA 0.428 56.438 56.048 -0.064 0.000 1.438 342 H CB 0.771 30.449 29.762 -0.140 0.000 1.455 342 H HN 0.657 nan 8.280 nan 0.000 0.575 343 F N 3.798 123.344 119.950 -0.674 0.000 2.494 343 F HA 0.001 4.528 4.527 -0.000 0.000 0.298 343 F C 1.271 176.937 175.800 -0.224 0.000 1.106 343 F CA 0.528 58.306 58.000 -0.371 0.000 1.452 343 F CB -0.095 38.719 39.000 -0.310 0.000 1.085 343 F HN 0.285 nan 8.300 nan 0.000 0.569 344 R N 1.166 121.221 120.500 -0.742 0.000 2.696 344 R HA 0.247 4.587 4.340 -0.000 0.000 0.355 344 R C -0.318 175.955 176.300 -0.044 0.000 1.138 344 R CA 0.040 55.960 56.100 -0.299 0.000 1.059 344 R CB 0.107 30.206 30.300 -0.336 0.000 1.380 344 R HN 0.673 nan 8.270 nan 0.000 0.578 345 E N 0.000 120.184 120.200 -0.026 0.000 2.725 345 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 345 E CA 0.000 56.400 56.400 0.000 0.000 0.976 345 E CB 0.000 29.712 29.700 0.020 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440