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 1hxq_1_B DATA FIRST_RESID 2 DATA SEQUENCE TQFNPVDHPH RRYNPLTGQW ILVSPHRAKX XXXXXXXXXX XXVLPAHDPD DATA SEQUENCE CFLCAGNVRV TGDKNPDYTG TYVFTNDFAA LMSDTPDAPE SHDPLMRCQS DATA SEQUENCE ARGTSRVICF SPDHSKTLPE LSVAALTEIV KTWQEQTAEL GKTYPWVQVF DATA SEQUENCE ENKGAAMGCS NPHPHGQIWA NSFLPNEAER EDRLQKEYFA EQKSPMLVDY DATA SEQUENCE VQRELADGSR TVVETEHWLA VVPYWAAWPF ETLLLPKAHV LRITDLTDAQ DATA SEQUENCE RSDLALALKK LTSRYDNLFQ CSFPYSMGWH GAPFNGEENQ HWQLHAHFYP DATA SEQUENCE PLLRSATVRK FMVGYEMLAE TQRDLTAEQA AERLRAVSDI HFRESG 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 0.000 174.739 174.700 0.065 0.000 1.109 2 T CA 0.000 62.125 62.100 0.042 0.000 1.349 2 T CB 0.000 68.911 68.868 0.071 0.000 0.612 3 Q N 0.968 120.834 119.800 0.111 0.000 2.261 3 Q HA 0.545 4.885 4.340 0.000 0.000 0.252 3 Q C -0.733 175.412 176.000 0.241 0.000 0.915 3 Q CA -0.590 55.295 55.803 0.137 0.000 0.915 3 Q CB 0.584 29.384 28.738 0.102 0.000 1.204 3 Q HN 0.563 nan 8.270 nan 0.000 0.421 4 F N 4.225 124.232 119.950 0.095 0.000 2.572 4 F HA 0.123 4.650 4.527 0.000 0.000 0.370 4 F C -0.429 175.542 175.800 0.285 0.000 1.103 4 F CA 0.330 58.444 58.000 0.190 0.000 1.286 4 F CB 0.452 39.500 39.000 0.080 0.000 1.105 4 F HN 0.503 nan 8.300 nan 0.000 0.583 5 N N 7.803 126.298 118.700 -0.342 0.000 2.581 5 N HA 0.300 5.040 4.740 0.000 0.000 0.279 5 N C -2.379 172.576 175.510 -0.925 0.000 1.124 5 N CA -2.157 50.486 53.050 -0.678 0.000 0.833 5 N CB 1.679 39.882 38.487 -0.473 0.000 1.338 5 N HN 0.217 nan 8.380 nan 0.000 0.533 6 P HA -0.074 nan 4.420 nan 0.000 0.229 6 P C 1.014 178.123 177.300 -0.318 0.000 1.150 6 P CA 0.537 63.201 63.100 -0.726 0.000 0.765 6 P CB 0.553 31.867 31.700 -0.642 0.000 0.783 7 V N 0.120 119.848 119.914 -0.310 0.000 3.052 7 V HA -0.039 4.081 4.120 0.000 0.000 0.254 7 V C 1.664 177.668 176.094 -0.150 0.000 1.100 7 V CA 1.703 63.907 62.300 -0.160 0.000 1.112 7 V CB -0.486 31.251 31.823 -0.143 0.000 0.738 7 V HN 0.132 nan 8.190 nan 0.000 0.469 8 D N -2.380 117.838 120.400 -0.303 0.000 2.469 8 D HA 0.130 4.770 4.640 0.000 0.000 0.240 8 D C 0.472 176.689 176.300 -0.139 0.000 1.087 8 D CA 0.089 53.929 54.000 -0.268 0.000 0.876 8 D CB 0.372 40.865 40.800 -0.512 0.000 1.160 8 D HN 0.492 nan 8.370 nan 0.000 0.497 9 H N 1.330 120.400 119.070 0.001 0.000 2.473 9 H HA 0.319 4.875 4.556 0.000 0.000 0.327 9 H C -2.277 173.271 175.328 0.366 0.000 1.105 9 H CA -1.933 54.191 56.048 0.127 0.000 1.280 9 H CB 1.386 31.220 29.762 0.119 0.000 1.450 9 H HN -0.167 nan 8.280 nan 0.000 0.492 10 P HA 0.008 nan 4.420 nan 0.000 0.269 10 P C -0.602 177.003 177.300 0.509 0.000 1.215 10 P CA 0.446 63.784 63.100 0.397 0.000 0.780 10 P CB 0.677 32.529 31.700 0.254 0.000 0.898 11 H N -0.488 118.726 119.070 0.241 0.000 2.887 11 H HA 0.514 5.071 4.556 0.000 0.000 0.290 11 H C -1.063 174.369 175.328 0.175 0.000 1.429 11 H CA -1.027 55.152 56.048 0.219 0.000 1.137 11 H CB 0.779 30.778 29.762 0.395 0.000 1.824 11 H HN 0.272 nan 8.280 nan 0.000 0.520 12 R N 0.623 121.246 120.500 0.206 0.000 2.599 12 R HA 0.591 4.931 4.340 0.000 0.000 0.295 12 R C -0.322 176.337 176.300 0.599 0.000 0.963 12 R CA -0.839 55.407 56.100 0.243 0.000 0.883 12 R CB 2.572 32.935 30.300 0.104 0.000 1.171 12 R HN 0.453 nan 8.270 nan 0.000 0.450 13 R N 1.627 122.460 120.500 0.554 0.000 2.532 13 R HA 0.252 4.592 4.340 0.000 0.000 0.295 13 R C -1.010 175.563 176.300 0.455 0.000 0.968 13 R CA -0.885 55.550 56.100 0.558 0.000 0.916 13 R CB 1.399 31.770 30.300 0.120 0.000 1.124 13 R HN 0.472 nan 8.270 nan 0.000 0.463 14 Y N 2.009 122.294 120.300 -0.026 0.000 2.301 14 Y HA 0.157 4.707 4.550 0.000 0.000 0.325 14 Y C -0.247 175.470 175.900 -0.305 0.000 1.203 14 Y CA -0.707 56.952 58.100 -0.734 0.000 1.255 14 Y CB 0.965 38.847 38.460 -0.964 0.000 1.232 14 Y HN 0.475 nan 8.280 nan 0.000 0.501 15 N N 7.293 125.295 118.700 -1.163 0.000 2.518 15 N HA 0.289 5.029 4.740 0.000 0.000 0.254 15 N C -2.423 172.116 175.510 -1.617 0.000 0.979 15 N CA -2.561 49.766 53.050 -1.206 0.000 0.930 15 N CB 1.741 39.726 38.487 -0.836 0.000 1.152 15 N HN 0.383 nan 8.380 nan 0.000 0.505 16 P HA -0.019 nan 4.420 nan 0.000 0.233 16 P C 1.249 178.122 177.300 -0.712 0.000 1.167 16 P CA 0.552 63.109 63.100 -0.905 0.000 0.770 16 P CB 0.702 32.093 31.700 -0.514 0.000 0.837 17 L N -0.253 120.447 121.223 -0.871 0.000 2.341 17 L HA 0.023 4.363 4.340 0.000 0.000 0.214 17 L C 2.064 178.688 176.870 -0.410 0.000 1.115 17 L CA 1.826 56.339 54.840 -0.545 0.000 0.820 17 L CB -0.500 41.286 42.059 -0.455 0.000 0.944 17 L HN 0.133 nan 8.230 nan 0.000 0.452 18 T N -6.120 108.133 114.554 -0.502 0.000 3.004 18 T HA 0.235 4.585 4.350 0.000 0.000 0.266 18 T C 1.326 175.828 174.700 -0.330 0.000 0.986 18 T CA 0.432 62.332 62.100 -0.333 0.000 0.902 18 T CB 0.926 69.628 68.868 -0.277 0.000 1.118 18 T HN 0.249 nan 8.240 nan 0.000 0.522 19 G N 1.752 110.238 108.800 -0.524 0.000 2.160 19 G HA2 -0.215 3.745 3.960 0.000 0.000 0.251 19 G HA3 -0.215 3.745 3.960 0.000 0.000 0.251 19 G C -0.220 174.540 174.900 -0.233 0.000 1.008 19 G CA 0.249 45.146 45.100 -0.339 0.000 0.724 19 G HN 0.700 nan 8.290 nan 0.000 0.514 20 Q N -1.660 117.884 119.800 -0.427 0.000 2.351 20 Q HA 0.643 4.983 4.340 0.000 0.000 0.273 20 Q C -0.388 175.405 176.000 -0.345 0.000 1.077 20 Q CA -0.789 54.887 55.803 -0.212 0.000 0.843 20 Q CB 1.514 30.164 28.738 -0.148 0.000 1.367 20 Q HN 0.325 nan 8.270 nan 0.000 0.449 21 W N 0.561 121.884 121.300 0.038 0.000 2.497 21 W HA 0.561 5.221 4.660 0.000 0.000 0.359 21 W C -0.506 176.031 176.519 0.031 0.000 1.131 21 W CA -0.367 57.028 57.345 0.083 0.000 1.280 21 W CB 0.762 30.291 29.460 0.114 0.000 1.319 21 W HN 0.350 nan 8.180 nan 0.000 0.626 22 I N 2.104 122.874 120.570 0.332 0.000 2.533 22 I HA 0.247 4.417 4.170 0.000 0.000 0.290 22 I C -1.011 175.189 176.117 0.138 0.000 1.056 22 I CA -0.916 60.479 61.300 0.157 0.000 1.057 22 I CB 1.519 39.568 38.000 0.081 0.000 1.240 22 I HN 0.091 nan 8.210 nan 0.000 0.423 23 L N 7.995 129.266 121.223 0.081 0.000 2.276 23 L HA 0.707 5.047 4.340 0.000 0.000 0.286 23 L C -0.856 175.972 176.870 -0.071 0.000 1.061 23 L CA -0.090 54.763 54.840 0.023 0.000 0.807 23 L CB 1.101 43.210 42.059 0.084 0.000 1.177 23 L HN 0.367 nan 8.230 nan 0.000 0.429 24 V N 3.878 123.669 119.914 -0.206 0.000 2.495 24 V HA 0.546 4.666 4.120 0.000 0.000 0.298 24 V C -0.047 175.959 176.094 -0.147 0.000 1.031 24 V CA -0.493 61.660 62.300 -0.245 0.000 0.871 24 V CB 1.622 33.150 31.823 -0.491 0.000 0.988 24 V HN 0.829 nan 8.190 nan 0.000 0.432 25 S N 5.790 121.443 115.700 -0.078 0.000 2.130 25 S HA 0.288 4.758 4.470 0.000 0.000 0.165 25 S C -1.683 172.857 174.600 -0.099 0.000 1.677 25 S CA -0.892 57.295 58.200 -0.022 0.000 1.227 25 S CB 1.140 64.234 63.200 -0.177 0.000 1.115 25 S HN 0.725 nan 8.310 nan 0.000 0.452 26 P HA -0.202 nan 4.420 nan 0.000 0.221 26 P C 1.231 178.556 177.300 0.042 0.000 1.145 26 P CA 1.273 64.407 63.100 0.056 0.000 0.795 26 P CB -0.260 31.514 31.700 0.123 0.000 0.775 27 H N -0.415 118.671 119.070 0.027 0.000 2.545 27 H HA 0.101 4.657 4.556 0.000 0.000 0.282 27 H C 1.233 176.568 175.328 0.012 0.000 1.020 27 H CA 0.460 56.518 56.048 0.017 0.000 1.243 27 H CB -0.731 29.049 29.762 0.031 0.000 1.377 27 H HN 0.164 nan 8.280 nan 0.000 0.581 28 R N 0.693 120.953 120.500 -0.400 0.000 2.388 28 R HA 0.392 4.732 4.340 0.000 0.000 0.247 28 R C 0.220 176.452 176.300 -0.113 0.000 0.931 28 R CA 0.485 56.429 56.100 -0.260 0.000 1.082 28 R CB 0.740 30.826 30.300 -0.358 0.000 1.135 28 R HN 0.283 nan 8.270 nan 0.000 0.525 29 A N 1.095 123.873 122.820 -0.069 0.000 3.176 29 A HA 0.286 4.606 4.320 0.000 0.000 0.265 29 A C -0.253 177.331 177.584 0.001 0.000 0.936 29 A CA -0.515 51.506 52.037 -0.026 0.000 1.033 29 A CB 0.296 19.278 19.000 -0.030 0.000 1.158 29 A HN -0.071 nan 8.150 nan 0.000 0.485 45 L N 3.821 125.078 121.223 0.056 0.000 2.375 45 L HA 0.513 4.853 4.340 0.000 0.000 0.271 45 L C -1.901 175.004 176.870 0.058 0.000 1.107 45 L CA -1.512 53.369 54.840 0.069 0.000 0.806 45 L CB 0.844 42.971 42.059 0.113 0.000 1.146 45 L HN 0.177 nan 8.230 nan 0.000 0.447 46 P HA 0.137 nan 4.420 nan 0.000 0.276 46 P C -0.102 177.232 177.300 0.057 0.000 1.244 46 P CA -0.512 62.605 63.100 0.029 0.000 0.801 46 P CB 1.208 32.903 31.700 -0.008 0.000 1.006 47 A N 0.469 123.324 122.820 0.058 0.000 2.119 47 A HA -0.067 4.253 4.320 0.000 0.000 0.217 47 A C 1.008 178.677 177.584 0.142 0.000 1.153 47 A CA 1.203 53.287 52.037 0.079 0.000 0.692 47 A CB -0.739 18.294 19.000 0.055 0.000 0.799 47 A HN 0.735 nan 8.150 nan 0.000 0.458 48 H N -0.629 118.430 119.070 -0.018 0.000 2.954 48 H HA 0.389 4.945 4.556 0.000 0.000 0.361 48 H C -2.308 172.924 175.328 -0.160 0.000 1.122 48 H CA -0.640 55.382 56.048 -0.044 0.000 1.217 48 H CB 1.782 31.520 29.762 -0.040 0.000 1.776 48 H HN 0.208 nan 8.280 nan 0.000 0.533 49 D N 5.486 125.467 120.400 -0.699 0.000 2.278 49 D HA 0.224 4.864 4.640 0.000 0.000 0.245 49 D C -1.765 174.280 176.300 -0.425 0.000 1.052 49 D CA -2.408 51.277 54.000 -0.525 0.000 0.834 49 D CB 2.618 42.978 40.800 -0.733 0.000 1.194 49 D HN 0.262 nan 8.370 nan 0.000 0.481 50 P HA -0.058 nan 4.420 nan 0.000 0.220 50 P C 0.102 177.348 177.300 -0.091 0.000 1.148 50 P CA 1.000 64.082 63.100 -0.030 0.000 0.803 50 P CB 0.548 32.251 31.700 0.005 0.000 0.782 51 D N -1.512 118.788 120.400 -0.168 0.000 2.407 51 D HA 0.004 4.644 4.640 0.000 0.000 0.208 51 D C 0.472 176.563 176.300 -0.347 0.000 1.083 51 D CA -0.096 53.780 54.000 -0.207 0.000 0.844 51 D CB -0.691 39.983 40.800 -0.211 0.000 0.967 51 D HN 0.112 nan 8.370 nan 0.000 0.506 52 C N 2.135 121.253 119.300 -0.303 0.000 2.519 52 C HA -0.087 4.374 4.460 0.000 0.000 0.402 52 C C 1.634 176.525 174.990 -0.165 0.000 1.475 52 C CA -0.330 58.556 59.018 -0.220 0.000 1.504 52 C CB -1.658 26.065 27.740 -0.028 0.000 2.454 52 C HN 0.127 nan 8.230 nan 0.000 0.615 53 F N 4.357 124.319 119.950 0.021 0.000 2.583 53 F HA 0.044 4.571 4.527 0.000 0.000 0.297 53 F C 1.575 177.332 175.800 -0.071 0.000 1.131 53 F CA 0.807 58.789 58.000 -0.030 0.000 1.467 53 F CB -0.429 38.561 39.000 -0.016 0.000 1.097 53 F HN 0.472 nan 8.300 nan 0.000 0.586 54 L N -1.855 119.419 121.223 0.085 0.000 2.693 54 L HA 0.166 4.506 4.340 0.000 0.000 0.235 54 L C 0.562 177.303 176.870 -0.215 0.000 1.127 54 L CA -0.192 54.593 54.840 -0.092 0.000 0.914 54 L CB -0.487 41.413 42.059 -0.265 0.000 1.193 54 L HN -0.048 nan 8.230 nan 0.000 0.502 55 C N 0.828 120.105 119.300 -0.038 0.000 2.605 55 C HA 0.640 5.100 4.460 0.000 0.000 0.404 55 C C 1.226 176.289 174.990 0.121 0.000 1.284 55 C CA -1.187 57.860 59.018 0.049 0.000 2.199 55 C CB 0.462 28.057 27.740 -0.241 0.000 2.647 55 C HN 0.517 nan 8.230 nan 0.000 0.604 56 A N 2.450 125.312 122.820 0.069 0.000 2.511 56 A HA 0.449 4.769 4.320 0.000 0.000 0.242 56 A C 1.381 179.013 177.584 0.081 0.000 1.069 56 A CA 0.738 52.737 52.037 -0.064 0.000 0.763 56 A CB -0.538 18.157 19.000 -0.509 0.000 1.001 56 A HN 2.271 nan 8.150 nan 0.000 0.498 57 G N 1.836 110.646 108.800 0.016 0.000 2.184 57 G HA2 -0.246 3.715 3.960 0.000 0.000 0.264 57 G HA3 -0.246 3.715 3.960 0.000 0.000 0.264 57 G C 0.161 175.086 174.900 0.043 0.000 0.975 57 G CA 0.508 45.618 45.100 0.016 0.000 0.642 57 G HN 0.864 nan 8.290 nan 0.000 0.536 58 N N -0.553 118.183 118.700 0.060 0.000 2.477 58 N HA 0.604 5.344 4.740 0.000 0.000 0.284 58 N C 0.329 175.866 175.510 0.044 0.000 1.182 58 N CA -0.386 52.700 53.050 0.060 0.000 0.949 58 N CB 1.645 40.166 38.487 0.058 0.000 1.204 58 N HN 0.118 nan 8.380 nan 0.000 0.526 59 V N 1.387 121.340 119.914 0.065 0.000 2.607 59 V HA 0.331 4.452 4.120 0.000 0.000 0.289 59 V C 1.080 177.230 176.094 0.093 0.000 1.053 59 V CA -0.476 61.848 62.300 0.040 0.000 0.996 59 V CB 0.658 32.509 31.823 0.046 0.000 0.995 59 V HN 0.448 nan 8.190 nan 0.000 0.476 60 R N 1.798 122.257 120.500 -0.068 0.000 2.541 60 R HA 0.316 4.656 4.340 0.000 0.000 0.254 60 R C 1.566 177.594 176.300 -0.453 0.000 1.130 60 R CA -0.085 55.871 56.100 -0.240 0.000 1.152 60 R CB 0.782 30.852 30.300 -0.384 0.000 1.222 60 R HN 0.638 nan 8.270 nan 0.000 0.579 61 V N -1.073 118.238 119.914 -1.003 0.000 2.453 61 V HA -0.229 3.891 4.120 0.000 0.000 0.252 61 V C 1.700 177.622 176.094 -0.287 0.000 1.068 61 V CA 2.415 64.293 62.300 -0.704 0.000 1.070 61 V CB -1.106 30.342 31.823 -0.624 0.000 0.664 61 V HN 0.977 nan 8.190 nan 0.000 0.461 62 T N -3.238 111.151 114.554 -0.276 0.000 3.219 62 T HA 0.494 4.845 4.350 0.000 0.000 0.249 62 T C 1.640 176.266 174.700 -0.124 0.000 1.099 62 T CA 0.774 62.770 62.100 -0.173 0.000 0.988 62 T CB 0.037 68.783 68.868 -0.204 0.000 0.999 62 T HN 1.624 nan 8.240 nan 0.000 0.550 63 G N 1.154 109.883 108.800 -0.119 0.000 2.299 63 G HA2 -0.234 3.726 3.960 0.000 0.000 0.237 63 G HA3 -0.234 3.726 3.960 0.000 0.000 0.237 63 G C -0.166 174.687 174.900 -0.078 0.000 1.027 63 G CA -0.063 44.995 45.100 -0.070 0.000 0.619 63 G HN 0.582 nan 8.290 nan 0.000 0.513 64 D N 1.055 121.386 120.400 -0.114 0.000 2.423 64 D HA 0.452 5.092 4.640 0.000 0.000 0.238 64 D C 0.527 176.767 176.300 -0.100 0.000 1.142 64 D CA 0.449 54.385 54.000 -0.106 0.000 0.884 64 D CB 1.137 41.855 40.800 -0.135 0.000 1.199 64 D HN 0.543 nan 8.370 nan 0.000 0.438 65 K N 1.964 122.323 120.400 -0.069 0.000 2.206 65 K HA 0.219 4.539 4.320 0.000 0.000 0.264 65 K C -0.506 176.053 176.600 -0.068 0.000 0.967 65 K CA -0.733 55.521 56.287 -0.056 0.000 0.844 65 K CB 0.699 33.179 32.500 -0.034 0.000 1.099 65 K HN 0.218 nan 8.250 nan 0.000 0.441 66 N N 4.880 123.528 118.700 -0.087 0.000 2.530 66 N HA 0.261 5.001 4.740 0.000 0.000 0.277 66 N C -2.406 173.009 175.510 -0.159 0.000 1.168 66 N CA -1.385 51.557 53.050 -0.180 0.000 0.979 66 N CB 0.776 39.160 38.487 -0.171 0.000 1.141 66 N HN 0.509 nan 8.380 nan 0.000 0.459 67 P HA 0.043 nan 4.420 nan 0.000 0.275 67 P C -0.404 176.848 177.300 -0.079 0.000 1.266 67 P CA -0.211 62.814 63.100 -0.125 0.000 0.793 67 P CB 0.547 32.175 31.700 -0.120 0.000 1.074 68 D N 0.188 120.549 120.400 -0.065 0.000 2.619 68 D HA 0.081 4.721 4.640 0.000 0.000 0.224 68 D C -0.026 176.217 176.300 -0.095 0.000 1.133 68 D CA -0.591 53.346 54.000 -0.106 0.000 1.017 68 D CB -1.301 39.448 40.800 -0.085 0.000 1.077 68 D HN 0.199 nan 8.370 nan 0.000 0.503 69 Y N -0.216 120.004 120.300 -0.133 0.000 2.385 69 Y HA 0.486 5.036 4.550 0.000 0.000 0.346 69 Y C 0.034 175.932 175.900 -0.004 0.000 1.270 69 Y CA -0.713 57.338 58.100 -0.082 0.000 1.472 69 Y CB 0.527 38.899 38.460 -0.147 0.000 1.354 69 Y HN -0.034 nan 8.280 nan 0.000 0.611 70 T N 2.574 117.262 114.554 0.223 0.000 2.876 70 T HA 0.576 4.926 4.350 0.000 0.000 0.289 70 T C 0.223 175.073 174.700 0.250 0.000 1.014 70 T CA 0.247 62.432 62.100 0.143 0.000 0.986 70 T CB 0.877 69.792 68.868 0.078 0.000 1.021 70 T HN 1.432 nan 8.240 nan 0.000 0.458 71 G N 2.802 111.726 108.800 0.207 0.000 2.552 71 G HA2 -0.229 3.731 3.960 0.000 0.000 0.265 71 G HA3 -0.229 3.731 3.960 0.000 0.000 0.265 71 G C 0.275 175.350 174.900 0.291 0.000 1.234 71 G CA -0.019 45.196 45.100 0.191 0.000 0.944 71 G HN 1.265 nan 8.290 nan 0.000 0.568 72 T N -2.239 112.423 114.554 0.179 0.000 2.788 72 T HA 0.521 4.871 4.350 0.000 0.000 0.287 72 T C -0.436 174.314 174.700 0.083 0.000 1.007 72 T CA 0.788 62.974 62.100 0.144 0.000 1.005 72 T CB 1.903 70.803 68.868 0.054 0.000 1.012 72 T HN 1.863 nan 8.240 nan 0.000 0.530 73 Y N 0.160 120.299 120.300 -0.269 0.000 2.396 73 Y HA 0.563 5.113 4.550 0.000 0.000 0.332 73 Y C -1.747 174.012 175.900 -0.234 0.000 1.034 73 Y CA -1.642 56.187 58.100 -0.452 0.000 1.057 73 Y CB 1.428 39.149 38.460 -1.231 0.000 1.220 73 Y HN 0.694 nan 8.280 nan 0.000 0.440 74 V N 7.958 127.516 119.914 -0.593 0.000 2.604 74 V HA 0.619 4.739 4.120 0.000 0.000 0.305 74 V C -0.933 174.746 176.094 -0.692 0.000 1.043 74 V CA -0.746 61.223 62.300 -0.553 0.000 0.888 74 V CB 1.471 33.120 31.823 -0.290 0.000 0.995 74 V HN 0.612 nan 8.190 nan 0.000 0.429 75 F N 0.634 120.204 119.950 -0.634 0.000 2.613 75 F HA 0.735 5.262 4.527 0.000 0.000 0.314 75 F C -0.073 175.552 175.800 -0.292 0.000 1.075 75 F CA -0.920 56.782 58.000 -0.496 0.000 0.945 75 F CB 1.281 39.976 39.000 -0.508 0.000 1.310 75 F HN 0.286 nan 8.300 nan 0.000 0.467 76 T N 2.503 117.022 114.554 -0.058 0.000 2.888 76 T HA 0.041 4.391 4.350 0.000 0.000 0.301 76 T C 0.132 174.789 174.700 -0.072 0.000 1.001 76 T CA -0.111 61.918 62.100 -0.118 0.000 1.147 76 T CB -0.148 68.676 68.868 -0.074 0.000 0.931 76 T HN 0.643 nan 8.240 nan 0.000 0.541 77 N N 2.780 121.361 118.700 -0.199 0.000 2.357 77 N HA -0.086 4.654 4.740 0.000 0.000 0.257 77 N C 0.658 176.091 175.510 -0.128 0.000 1.250 77 N CA 0.113 53.077 53.050 -0.143 0.000 0.862 77 N CB 0.620 39.016 38.487 -0.153 0.000 1.066 77 N HN 0.513 nan 8.380 nan 0.000 0.468 78 D N 2.407 122.685 120.400 -0.204 0.000 2.371 78 D HA -0.078 4.562 4.640 0.000 0.000 0.221 78 D C -0.196 175.584 176.300 -0.866 0.000 0.986 78 D CA 1.055 54.713 54.000 -0.571 0.000 0.899 78 D CB 0.079 40.383 40.800 -0.827 0.000 0.902 78 D HN 0.445 nan 8.370 nan 0.000 0.530 79 F N 0.142 120.075 119.950 -0.028 0.000 2.541 79 F HA 0.377 4.904 4.527 0.000 0.000 0.368 79 F C 0.280 176.031 175.800 -0.081 0.000 1.530 79 F CA -1.306 56.670 58.000 -0.040 0.000 1.102 79 F CB 0.016 39.008 39.000 -0.014 0.000 1.382 79 F HN -0.271 nan 8.300 nan 0.000 0.541 80 A N 0.466 123.267 122.820 -0.032 0.000 2.531 80 A HA 0.480 4.800 4.320 0.000 0.000 0.236 80 A C 1.408 178.892 177.584 -0.167 0.000 1.062 80 A CA 0.624 52.561 52.037 -0.167 0.000 0.760 80 A CB 0.382 19.252 19.000 -0.217 0.000 0.995 80 A HN 0.705 nan 8.150 nan 0.000 0.501 81 A N 2.265 124.877 122.820 -0.346 0.000 2.208 81 A HA 0.465 4.785 4.320 0.000 0.000 0.209 81 A C 0.594 178.056 177.584 -0.204 0.000 1.161 81 A CA 0.629 52.511 52.037 -0.257 0.000 0.782 81 A CB -0.261 18.529 19.000 -0.350 0.000 0.816 81 A HN 0.706 nan 8.150 nan 0.000 0.477 82 L N -1.811 119.260 121.223 -0.255 0.000 2.359 82 L HA 0.707 5.047 4.340 0.000 0.000 0.256 82 L C -0.940 175.867 176.870 -0.105 0.000 1.026 82 L CA -0.767 53.997 54.840 -0.127 0.000 0.828 82 L CB 2.221 44.206 42.059 -0.124 0.000 1.406 82 L HN 0.172 nan 8.230 nan 0.000 0.413 83 M N -0.665 118.916 119.600 -0.031 0.000 2.631 83 M HA 0.261 4.741 4.480 0.000 0.000 0.288 83 M C 0.620 176.948 176.300 0.045 0.000 1.260 83 M CA -0.328 54.965 55.300 -0.013 0.000 0.842 83 M CB 2.309 34.906 32.600 -0.006 0.000 1.743 83 M HN 0.550 nan 8.290 nan 0.000 0.461 84 S N -0.775 114.964 115.700 0.065 0.000 2.453 84 S HA -0.057 4.414 4.470 0.000 0.000 0.231 84 S C 0.583 175.236 174.600 0.088 0.000 1.005 84 S CA 1.310 59.584 58.200 0.125 0.000 0.949 84 S CB -0.413 62.858 63.200 0.118 0.000 0.774 84 S HN 0.787 nan 8.310 nan 0.000 0.510 85 D N 0.492 120.925 120.400 0.054 0.000 2.538 85 D HA 0.175 4.815 4.640 0.000 0.000 0.231 85 D C -0.324 175.998 176.300 0.037 0.000 1.229 85 D CA -0.323 53.701 54.000 0.040 0.000 0.828 85 D CB -0.727 40.087 40.800 0.023 0.000 1.035 85 D HN 0.093 nan 8.370 nan 0.000 0.495 86 T N 3.313 117.895 114.554 0.046 0.000 2.934 86 T HA 0.184 4.534 4.350 0.000 0.000 0.306 86 T C -2.068 172.654 174.700 0.037 0.000 1.042 86 T CA -0.538 61.585 62.100 0.038 0.000 1.145 86 T CB 0.847 69.743 68.868 0.047 0.000 0.982 86 T HN 0.186 nan 8.240 nan 0.000 0.544 87 P HA 0.267 nan 4.420 nan 0.000 0.274 87 P C -0.489 176.825 177.300 0.023 0.000 1.246 87 P CA -0.564 62.548 63.100 0.021 0.000 0.795 87 P CB 0.620 32.328 31.700 0.013 0.000 1.006 88 D N -0.673 119.739 120.400 0.020 0.000 2.344 88 D HA 0.364 5.005 4.640 0.000 0.000 0.244 88 D C 0.283 176.586 176.300 0.004 0.000 1.134 88 D CA 0.095 54.106 54.000 0.017 0.000 0.930 88 D CB 0.451 41.260 40.800 0.015 0.000 1.175 88 D HN 0.352 nan 8.370 nan 0.000 0.437 89 A N 1.553 124.371 122.820 -0.002 0.000 2.302 89 A HA 0.569 4.889 4.320 0.000 0.000 0.285 89 A C -2.202 175.368 177.584 -0.023 0.000 1.105 89 A CA -1.031 50.997 52.037 -0.016 0.000 0.816 89 A CB -0.055 18.929 19.000 -0.026 0.000 1.067 89 A HN 0.348 nan 8.150 nan 0.000 0.489 90 P HA 0.207 nan 4.420 nan 0.000 0.275 90 P C -0.210 177.051 177.300 -0.066 0.000 1.228 90 P CA -0.369 62.707 63.100 -0.040 0.000 0.786 90 P CB 0.534 32.211 31.700 -0.038 0.000 0.927 91 E N 1.421 121.571 120.200 -0.083 0.000 2.398 91 E HA 0.333 4.683 4.350 0.000 0.000 0.263 91 E C -0.684 175.771 176.600 -0.243 0.000 1.046 91 E CA -0.139 56.171 56.400 -0.149 0.000 0.908 91 E CB 0.368 29.982 29.700 -0.144 0.000 0.963 91 E HN 0.357 nan 8.360 nan 0.000 0.431 92 S N 2.356 117.833 115.700 -0.372 0.000 2.552 92 S HA 0.238 4.708 4.470 0.000 0.000 0.272 92 S C -1.151 173.185 174.600 -0.439 0.000 1.150 92 S CA -0.763 57.209 58.200 -0.381 0.000 0.849 92 S CB 1.089 64.195 63.200 -0.158 0.000 1.113 92 S HN 0.646 nan 8.310 nan 0.000 0.458 93 H N 1.410 120.479 119.070 -0.002 0.000 2.575 93 H HA 0.286 4.842 4.556 0.000 0.000 0.256 93 H C -0.746 174.580 175.328 -0.003 0.000 1.162 93 H CA -0.423 55.623 56.048 -0.002 0.000 0.969 93 H CB -0.070 29.692 29.762 0.000 0.000 1.796 93 H HN 0.637 nan 8.280 nan 0.000 0.607 94 D N 3.332 123.762 120.400 0.050 0.000 2.425 94 D HA 0.024 4.664 4.640 0.000 0.000 0.247 94 D C -1.149 175.169 176.300 0.030 0.000 1.147 94 D CA -1.333 52.687 54.000 0.034 0.000 0.879 94 D CB 1.610 42.414 40.800 0.007 0.000 1.179 94 D HN 0.101 nan 8.370 nan 0.000 0.456 95 P HA 0.029 nan 4.420 nan 0.000 0.249 95 P C 0.709 178.014 177.300 0.009 0.000 1.229 95 P CA 0.521 63.632 63.100 0.019 0.000 0.788 95 P CB 0.486 32.197 31.700 0.018 0.000 1.072 96 L N -2.079 119.147 121.223 0.006 0.000 2.663 96 L HA 0.341 4.681 4.340 0.000 0.000 0.218 96 L C 1.041 177.908 176.870 -0.004 0.000 1.043 96 L CA 0.389 55.229 54.840 0.000 0.000 0.876 96 L CB 0.179 42.238 42.059 0.000 0.000 1.263 96 L HN -0.162 nan 8.230 nan 0.000 0.486 97 M N 0.764 120.361 119.600 -0.005 0.000 2.053 97 M HA 0.374 4.854 4.480 0.000 0.000 0.297 97 M C -0.716 175.575 176.300 -0.015 0.000 0.921 97 M CA -0.038 55.255 55.300 -0.011 0.000 0.918 97 M CB 2.150 34.744 32.600 -0.010 0.000 1.499 97 M HN -0.002 nan 8.290 nan 0.000 0.422 98 R N 2.648 123.136 120.500 -0.020 0.000 2.668 98 R HA 0.862 5.202 4.340 0.000 0.000 0.272 98 R C -1.468 174.810 176.300 -0.037 0.000 1.019 98 R CA -0.656 55.426 56.100 -0.029 0.000 0.894 98 R CB 1.596 31.883 30.300 -0.022 0.000 1.228 98 R HN 0.917 nan 8.270 nan 0.000 0.460 99 C N 0.462 119.735 119.300 -0.045 0.000 2.973 99 C HA 0.758 5.218 4.460 0.000 0.000 0.329 99 C C -0.859 174.093 174.990 -0.063 0.000 1.327 99 C CA -0.611 58.374 59.018 -0.054 0.000 1.632 99 C CB 1.871 29.582 27.740 -0.047 0.000 2.098 99 C HN 0.917 nan 8.230 nan 0.000 0.469 100 Q N 0.432 120.183 119.800 -0.081 0.000 2.495 100 Q HA 0.514 4.854 4.340 0.000 0.000 0.287 100 Q C -0.649 175.301 176.000 -0.084 0.000 1.078 100 Q CA -0.467 55.288 55.803 -0.080 0.000 0.793 100 Q CB 2.631 31.309 28.738 -0.100 0.000 1.459 100 Q HN 0.877 nan 8.270 nan 0.000 0.422 101 S N 0.252 115.924 115.700 -0.047 0.000 2.600 101 S HA 0.564 5.034 4.470 0.000 0.000 0.265 101 S C -0.690 173.893 174.600 -0.029 0.000 1.325 101 S CA -0.371 57.821 58.200 -0.014 0.000 1.002 101 S CB 0.788 64.009 63.200 0.035 0.000 0.921 101 S HN 0.576 nan 8.310 nan 0.000 0.554 102 A N 2.312 125.155 122.820 0.038 0.000 2.497 102 A HA 0.640 4.960 4.320 0.000 0.000 0.280 102 A C -0.446 177.268 177.584 0.217 0.000 1.065 102 A CA -0.784 51.332 52.037 0.132 0.000 0.781 102 A CB 0.963 19.964 19.000 0.002 0.000 1.289 102 A HN 0.742 nan 8.150 nan 0.000 0.415 103 R N 0.670 121.359 120.500 0.315 0.000 2.888 103 R HA 0.896 5.236 4.340 0.000 0.000 0.264 103 R C 0.276 176.691 176.300 0.191 0.000 1.045 103 R CA -0.191 56.047 56.100 0.230 0.000 0.962 103 R CB 2.472 32.915 30.300 0.238 0.000 1.210 103 R HN 1.526 nan 8.270 nan 0.000 0.479 104 G N -0.466 108.359 108.800 0.041 0.000 2.368 104 G HA2 0.276 4.236 3.960 0.000 0.000 0.269 104 G HA3 0.276 4.236 3.960 0.000 0.000 0.269 104 G C -1.323 173.401 174.900 -0.294 0.000 1.291 104 G CA 0.066 44.935 45.100 -0.385 0.000 0.903 104 G HN 0.628 nan 8.290 nan 0.000 0.483 105 T N -1.642 112.676 114.554 -0.393 0.000 2.693 105 T HA 0.726 5.076 4.350 0.000 0.000 0.304 105 T C -1.477 172.998 174.700 -0.375 0.000 1.471 105 T CA 0.581 62.501 62.100 -0.300 0.000 0.993 105 T CB 1.294 70.047 68.868 -0.192 0.000 1.554 105 T HN 1.461 nan 8.240 nan 0.000 0.496 106 S N 0.452 115.919 115.700 -0.388 0.000 2.540 106 S HA 0.783 5.253 4.470 0.000 0.000 0.275 106 S C -1.147 173.292 174.600 -0.269 0.000 1.123 106 S CA -0.915 57.022 58.200 -0.438 0.000 0.907 106 S CB 1.854 64.527 63.200 -0.879 0.000 1.081 106 S HN 0.730 nan 8.310 nan 0.000 0.476 107 R N 0.498 120.885 120.500 -0.188 0.000 2.836 107 R HA 0.790 5.130 4.340 0.000 0.000 0.269 107 R C -1.522 174.566 176.300 -0.352 0.000 1.010 107 R CA -0.936 54.986 56.100 -0.295 0.000 0.930 107 R CB 1.629 31.780 30.300 -0.249 0.000 1.218 107 R HN 0.386 nan 8.270 nan 0.000 0.473 108 V N 2.217 121.727 119.914 -0.674 0.000 2.513 108 V HA 0.457 4.578 4.120 0.000 0.000 0.299 108 V C -0.386 175.346 176.094 -0.604 0.000 1.035 108 V CA -0.720 61.169 62.300 -0.684 0.000 0.889 108 V CB 1.859 32.983 31.823 -1.165 0.000 0.988 108 V HN 0.606 nan 8.190 nan 0.000 0.440 109 I N 4.399 124.769 120.570 -0.333 0.000 2.390 109 I HA 0.406 4.576 4.170 0.000 0.000 0.283 109 I C -0.297 175.686 176.117 -0.223 0.000 1.016 109 I CA -0.156 61.009 61.300 -0.225 0.000 1.151 109 I CB 0.489 38.465 38.000 -0.039 0.000 1.293 109 I HN 0.625 nan 8.210 nan 0.000 0.458 110 C N 7.478 126.689 119.300 -0.148 0.000 2.576 110 C HA 0.154 4.614 4.460 0.000 0.000 0.401 110 C C 1.542 176.594 174.990 0.105 0.000 1.314 110 C CA -0.444 58.561 59.018 -0.021 0.000 1.855 110 C CB -0.180 27.588 27.740 0.047 0.000 2.537 110 C HN 0.763 nan 8.230 nan 0.000 0.578 111 F N 2.053 122.128 119.950 0.209 0.000 2.171 111 F HA 0.009 4.536 4.527 0.000 0.000 0.300 111 F C 1.678 177.565 175.800 0.145 0.000 1.090 111 F CA 1.390 59.462 58.000 0.120 0.000 1.293 111 F CB -0.551 38.508 39.000 0.098 0.000 1.013 111 F HN 0.716 nan 8.300 nan 0.000 0.486 112 S N -2.393 113.584 115.700 0.461 0.000 2.597 112 S HA 0.346 4.816 4.470 0.000 0.000 0.274 112 S C -2.639 172.252 174.600 0.486 0.000 1.132 112 S CA -1.002 57.434 58.200 0.394 0.000 0.835 112 S CB 1.479 64.816 63.200 0.227 0.000 1.092 112 S HN -0.241 nan 8.310 nan 0.000 0.457 113 P HA 0.059 nan 4.420 nan 0.000 0.228 113 P C -0.151 177.256 177.300 0.179 0.000 1.151 113 P CA 0.851 63.995 63.100 0.073 0.000 0.770 113 P CB -0.265 31.283 31.700 -0.253 0.000 0.786 114 D N -0.594 119.888 120.400 0.137 0.000 2.336 114 D HA -0.040 4.600 4.640 0.000 0.000 0.249 114 D C 0.841 177.104 176.300 -0.062 0.000 1.213 114 D CA -0.182 53.856 54.000 0.064 0.000 0.870 114 D CB 0.137 40.958 40.800 0.034 0.000 1.076 114 D HN 0.129 nan 8.370 nan 0.000 0.483 115 H N 1.971 120.906 119.070 -0.226 0.000 2.545 115 H HA -0.087 4.469 4.556 0.000 0.000 0.282 115 H C 1.592 176.744 175.328 -0.293 0.000 1.020 115 H CA 1.821 57.550 56.048 -0.530 0.000 1.243 115 H CB 0.622 30.237 29.762 -0.245 0.000 1.377 115 H HN 0.314 nan 8.280 nan 0.000 0.581 116 S N -1.366 114.300 115.700 -0.057 0.000 2.540 116 S HA 0.167 4.637 4.470 0.000 0.000 0.222 116 S C 0.398 174.963 174.600 -0.057 0.000 1.008 116 S CA -0.637 57.542 58.200 -0.035 0.000 0.939 116 S CB 0.377 63.591 63.200 0.023 0.000 0.865 116 S HN 0.131 nan 8.310 nan 0.000 0.499 117 K N 3.824 124.187 120.400 -0.061 0.000 2.268 117 K HA 0.273 4.593 4.320 0.000 0.000 0.276 117 K C 0.192 176.776 176.600 -0.028 0.000 1.080 117 K CA -0.135 56.117 56.287 -0.057 0.000 0.910 117 K CB 1.116 33.590 32.500 -0.043 0.000 1.163 117 K HN 0.529 nan 8.250 nan 0.000 0.465 118 T N -0.598 113.927 114.554 -0.047 0.000 2.754 118 T HA 0.178 4.528 4.350 0.000 0.000 0.286 118 T C 1.766 176.455 174.700 -0.018 0.000 0.997 118 T CA -0.782 61.326 62.100 0.015 0.000 0.982 118 T CB 0.574 69.448 68.868 0.010 0.000 1.027 118 T HN 0.369 nan 8.240 nan 0.000 0.529 119 L N 0.756 121.987 121.223 0.014 0.000 1.978 119 L HA -0.070 4.270 4.340 0.000 0.000 0.218 119 L C -0.236 176.587 176.870 -0.078 0.000 1.075 119 L CA 1.829 56.626 54.840 -0.071 0.000 0.767 119 L CB -2.107 39.940 42.059 -0.019 0.000 0.890 119 L HN 0.570 nan 8.230 nan 0.000 0.434 120 P HA -0.162 nan 4.420 nan 0.000 0.223 120 P C 0.860 178.033 177.300 -0.212 0.000 1.144 120 P CA 1.336 64.386 63.100 -0.083 0.000 0.783 120 P CB -0.080 31.631 31.700 0.019 0.000 0.771 121 E N -1.131 118.902 120.200 -0.278 0.000 2.479 121 E HA 0.128 4.478 4.350 0.000 0.000 0.193 121 E C 0.514 177.016 176.600 -0.163 0.000 1.049 121 E CA -0.213 56.006 56.400 -0.302 0.000 0.870 121 E CB -0.038 29.451 29.700 -0.352 0.000 0.944 121 E HN 0.294 nan 8.360 nan 0.000 0.492 122 L N 1.490 122.637 121.223 -0.126 0.000 2.379 122 L HA 0.201 4.541 4.340 0.000 0.000 0.269 122 L C 0.788 177.608 176.870 -0.085 0.000 1.084 122 L CA -0.741 54.044 54.840 -0.092 0.000 0.802 122 L CB 1.226 43.228 42.059 -0.095 0.000 1.175 122 L HN 0.042 nan 8.230 nan 0.000 0.448 123 S N 0.664 116.325 115.700 -0.065 0.000 2.624 123 S HA 0.144 4.614 4.470 0.000 0.000 0.263 123 S C 0.968 175.530 174.600 -0.063 0.000 1.287 123 S CA -0.876 57.290 58.200 -0.057 0.000 0.990 123 S CB 1.376 64.551 63.200 -0.041 0.000 0.950 123 S HN 0.335 nan 8.310 nan 0.000 0.561 124 V N 1.478 121.359 119.914 -0.054 0.000 2.626 124 V HA -0.096 4.024 4.120 0.000 0.000 0.252 124 V C 2.787 178.847 176.094 -0.057 0.000 1.067 124 V CA 2.004 64.270 62.300 -0.058 0.000 1.081 124 V CB -1.685 30.114 31.823 -0.041 0.000 0.686 124 V HN 0.985 nan 8.190 nan 0.000 0.468 125 A N 0.162 122.955 122.820 -0.045 0.000 1.898 125 A HA -0.095 4.225 4.320 0.000 0.000 0.216 125 A C 2.461 180.012 177.584 -0.055 0.000 1.181 125 A CA 1.887 53.899 52.037 -0.041 0.000 0.620 125 A CB -0.737 18.246 19.000 -0.028 0.000 0.819 125 A HN 0.546 nan 8.150 nan 0.000 0.442 126 A N -0.242 122.544 122.820 -0.056 0.000 1.908 126 A HA -0.083 4.237 4.320 0.000 0.000 0.218 126 A C 2.130 179.646 177.584 -0.114 0.000 1.181 126 A CA 1.624 53.624 52.037 -0.062 0.000 0.627 126 A CB -0.627 18.344 19.000 -0.048 0.000 0.818 126 A HN 0.476 nan 8.150 nan 0.000 0.445 127 L N -0.922 120.219 121.223 -0.137 0.000 2.217 127 L HA -0.097 4.243 4.340 0.000 0.000 0.211 127 L C 2.583 179.325 176.870 -0.214 0.000 1.107 127 L CA 1.400 56.114 54.840 -0.209 0.000 0.783 127 L CB -0.562 41.390 42.059 -0.178 0.000 0.919 127 L HN 0.307 nan 8.230 nan 0.000 0.442 128 T N -1.070 113.401 114.554 -0.139 0.000 2.867 128 T HA -0.115 4.235 4.350 0.000 0.000 0.268 128 T C 1.758 176.372 174.700 -0.142 0.000 1.057 128 T CA 0.902 62.929 62.100 -0.120 0.000 1.136 128 T CB -0.051 68.776 68.868 -0.068 0.000 0.874 128 T HN 0.243 nan 8.240 nan 0.000 0.466 129 E N 0.901 121.022 120.200 -0.131 0.000 2.150 129 E HA 0.022 4.372 4.350 0.000 0.000 0.193 129 E C 2.135 178.612 176.600 -0.205 0.000 0.985 129 E CA 0.631 56.961 56.400 -0.118 0.000 0.814 129 E CB -0.281 29.381 29.700 -0.063 0.000 0.752 129 E HN 0.530 nan 8.360 nan 0.000 0.466 130 I N 0.325 120.698 120.570 -0.329 0.000 2.252 130 I HA -0.212 3.958 4.170 0.000 0.000 0.245 130 I C 2.317 177.931 176.117 -0.838 0.000 1.102 130 I CA 0.528 61.475 61.300 -0.588 0.000 1.385 130 I CB -0.170 37.381 38.000 -0.748 0.000 1.064 130 I HN -0.088 nan 8.210 nan 0.000 0.414 131 V N 0.846 120.383 119.914 -0.629 0.000 2.332 131 V HA -0.310 3.810 4.120 0.000 0.000 0.248 131 V C 2.437 178.444 176.094 -0.145 0.000 1.055 131 V CA 1.822 63.912 62.300 -0.350 0.000 1.038 131 V CB -0.761 30.982 31.823 -0.133 0.000 0.651 131 V HN 0.382 nan 8.190 nan 0.000 0.450 132 K N -0.193 120.121 120.400 -0.144 0.000 2.032 132 K HA -0.181 4.139 4.320 0.000 0.000 0.209 132 K C 2.269 178.839 176.600 -0.050 0.000 1.048 132 K CA 2.005 58.249 56.287 -0.071 0.000 0.927 132 K CB -0.481 31.981 32.500 -0.063 0.000 0.712 132 K HN 0.484 nan 8.250 nan 0.000 0.441 133 T N 0.149 114.644 114.554 -0.097 0.000 2.746 133 T HA -0.159 4.191 4.350 0.000 0.000 0.267 133 T C 1.358 176.095 174.700 0.063 0.000 1.039 133 T CA 1.110 63.182 62.100 -0.046 0.000 1.142 133 T CB -0.178 68.642 68.868 -0.080 0.000 0.866 133 T HN 0.314 nan 8.240 nan 0.000 0.444 134 W N 2.049 123.322 121.300 -0.044 0.000 2.358 134 W HA -0.030 4.630 4.660 0.000 0.000 0.303 134 W C 2.405 178.856 176.519 -0.113 0.000 1.208 134 W CA 0.360 57.658 57.345 -0.079 0.000 1.274 134 W CB -1.140 28.242 29.460 -0.131 0.000 1.138 134 W HN 0.451 nan 8.180 nan 0.000 0.515 135 Q N -0.139 119.738 119.800 0.129 0.000 2.050 135 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 135 Q C 2.033 178.042 176.000 0.016 0.000 0.980 135 Q CA 1.713 57.535 55.803 0.032 0.000 0.840 135 Q CB -0.400 28.342 28.738 0.006 0.000 0.898 135 Q HN 0.345 nan 8.270 nan 0.000 0.424 136 E N 0.153 120.361 120.200 0.014 0.000 2.051 136 E HA -0.197 4.153 4.350 0.000 0.000 0.192 136 E C 2.208 178.799 176.600 -0.015 0.000 0.991 136 E CA 0.899 57.295 56.400 -0.006 0.000 0.799 136 E CB 0.117 29.811 29.700 -0.010 0.000 0.748 136 E HN 0.262 nan 8.360 nan 0.000 0.449 137 Q N -0.129 119.674 119.800 0.006 0.000 2.124 137 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 137 Q C 2.266 178.242 176.000 -0.041 0.000 0.977 137 Q CA 1.382 57.177 55.803 -0.013 0.000 0.850 137 Q CB -0.374 28.378 28.738 0.023 0.000 0.901 137 Q HN 0.286 nan 8.270 nan 0.000 0.429 138 T N 1.260 115.798 114.554 -0.026 0.000 2.777 138 T HA -0.049 4.301 4.350 0.000 0.000 0.266 138 T C 1.884 176.515 174.700 -0.114 0.000 1.040 138 T CA 1.239 63.307 62.100 -0.052 0.000 1.141 138 T CB -0.166 68.694 68.868 -0.014 0.000 0.868 138 T HN 0.395 nan 8.240 nan 0.000 0.444 139 A N 1.427 124.203 122.820 -0.073 0.000 1.902 139 A HA -0.137 4.184 4.320 0.000 0.000 0.217 139 A C 2.237 179.691 177.584 -0.217 0.000 1.181 139 A CA 1.818 53.783 52.037 -0.120 0.000 0.623 139 A CB -0.566 18.406 19.000 -0.047 0.000 0.818 139 A HN 0.594 nan 8.150 nan 0.000 0.443 140 E N -0.055 120.058 120.200 -0.144 0.000 2.017 140 E HA -0.169 4.181 4.350 0.000 0.000 0.193 140 E C 1.940 178.443 176.600 -0.161 0.000 0.997 140 E CA 1.333 57.654 56.400 -0.132 0.000 0.804 140 E CB -0.237 29.416 29.700 -0.078 0.000 0.757 140 E HN 0.594 nan 8.360 nan 0.000 0.448 141 L N 0.238 121.380 121.223 -0.135 0.000 2.201 141 L HA -0.050 4.290 4.340 0.000 0.000 0.212 141 L C 2.529 179.293 176.870 -0.177 0.000 1.105 141 L CA 0.970 55.781 54.840 -0.047 0.000 0.775 141 L CB -0.392 41.667 42.059 0.001 0.000 0.913 141 L HN 0.260 nan 8.230 nan 0.000 0.440 142 G N -0.311 108.151 108.800 -0.564 0.000 2.559 142 G HA2 -0.182 3.778 3.960 0.000 0.000 0.216 142 G HA3 -0.182 3.778 3.960 0.000 0.000 0.216 142 G C 1.638 176.053 174.900 -0.808 0.000 1.126 142 G CA 0.222 44.599 45.100 -1.206 0.000 0.778 142 G HN 0.326 nan 8.290 nan 0.000 0.543 143 K N -0.432 119.682 120.400 -0.477 0.000 2.217 143 K HA 0.026 4.346 4.320 0.000 0.000 0.202 143 K C 2.255 178.702 176.600 -0.254 0.000 1.051 143 K CA 1.292 57.403 56.287 -0.294 0.000 0.952 143 K CB 0.161 32.539 32.500 -0.203 0.000 0.736 143 K HN 0.203 nan 8.250 nan 0.000 0.453 144 T N -0.913 113.449 114.554 -0.320 0.000 3.056 144 T HA 0.097 4.447 4.350 0.000 0.000 0.241 144 T C -0.270 174.035 174.700 -0.659 0.000 1.006 144 T CA 0.411 62.206 62.100 -0.509 0.000 1.115 144 T CB 0.135 68.567 68.868 -0.726 0.000 0.939 144 T HN -0.059 nan 8.240 nan 0.000 0.462 145 Y N 1.302 121.543 120.300 -0.097 0.000 2.409 145 Y HA 0.370 4.920 4.550 0.000 0.000 0.339 145 Y C -1.832 174.081 175.900 0.023 0.000 1.033 145 Y CA -2.792 55.289 58.100 -0.033 0.000 1.094 145 Y CB 1.253 39.688 38.460 -0.041 0.000 1.210 145 Y HN -0.111 nan 8.280 nan 0.000 0.456 146 P HA -0.133 nan 4.420 nan 0.000 0.223 146 P C -0.096 177.441 177.300 0.395 0.000 1.151 146 P CA 1.370 64.648 63.100 0.298 0.000 0.787 146 P CB 0.799 32.642 31.700 0.239 0.000 0.788 147 W N 0.382 121.736 121.300 0.089 0.000 2.883 147 W HA 0.465 5.125 4.660 0.000 0.000 0.335 147 W C -2.054 174.492 176.519 0.044 0.000 1.083 147 W CA -0.667 56.699 57.345 0.035 0.000 1.233 147 W CB 2.441 31.855 29.460 -0.076 0.000 1.412 147 W HN -0.514 nan 8.180 nan 0.000 0.490 148 V N 5.183 124.676 119.914 -0.702 0.000 2.531 148 V HA 0.167 4.287 4.120 0.000 0.000 0.301 148 V C -0.656 175.072 176.094 -0.610 0.000 1.034 148 V CA -0.549 61.503 62.300 -0.413 0.000 0.865 148 V CB 1.724 33.416 31.823 -0.219 0.000 0.995 148 V HN 0.472 nan 8.190 nan 0.000 0.424 149 Q N 3.866 123.574 119.800 -0.154 0.000 2.381 149 Q HA 0.554 4.894 4.340 0.000 0.000 0.263 149 Q C -1.191 174.905 176.000 0.160 0.000 1.030 149 Q CA -0.195 55.647 55.803 0.063 0.000 0.772 149 Q CB 1.726 30.671 28.738 0.345 0.000 1.232 149 Q HN 0.578 nan 8.270 nan 0.000 0.476 150 V N 6.329 126.278 119.914 0.057 0.000 2.509 150 V HA 0.674 4.794 4.120 0.000 0.000 0.284 150 V C -0.179 175.974 176.094 0.098 0.000 1.047 150 V CA -0.217 62.083 62.300 0.000 0.000 0.952 150 V CB 0.274 31.961 31.823 -0.226 0.000 0.988 150 V HN 0.737 nan 8.190 nan 0.000 0.469 151 F N 1.419 121.326 119.950 -0.073 0.000 2.923 151 F HA 0.852 5.379 4.527 0.000 0.000 0.323 151 F C -0.833 174.976 175.800 0.015 0.000 1.189 151 F CA -1.121 56.820 58.000 -0.098 0.000 0.930 151 F CB 1.918 40.840 39.000 -0.131 0.000 1.414 151 F HN 0.470 nan 8.300 nan 0.000 0.496 152 E N 1.008 121.354 120.200 0.243 0.000 2.335 152 E HA 0.341 4.691 4.350 0.000 0.000 0.280 152 E C -2.153 174.602 176.600 0.259 0.000 0.918 152 E CA -0.844 55.666 56.400 0.183 0.000 0.765 152 E CB 1.727 31.636 29.700 0.349 0.000 1.218 152 E HN 0.686 nan 8.360 nan 0.000 0.425 153 N N 3.511 122.285 118.700 0.123 0.000 2.483 153 N HA 0.257 4.997 4.740 0.000 0.000 0.267 153 N C -1.467 173.985 175.510 -0.098 0.000 0.998 153 N CA -0.428 52.666 53.050 0.074 0.000 0.918 153 N CB 1.732 40.286 38.487 0.111 0.000 1.215 153 N HN 0.388 nan 8.380 nan 0.000 0.500 154 K N 1.445 121.708 120.400 -0.228 0.000 2.270 154 K HA 0.681 5.001 4.320 0.000 0.000 0.255 154 K C -0.312 176.135 176.600 -0.256 0.000 0.936 154 K CA -0.415 55.681 56.287 -0.319 0.000 0.809 154 K CB 1.133 33.246 32.500 -0.646 0.000 1.131 154 K HN 0.594 nan 8.250 nan 0.000 0.427 155 G N 1.760 110.465 108.800 -0.158 0.000 2.788 155 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 155 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 155 G C 0.410 175.272 174.900 -0.064 0.000 1.147 155 G CA -0.316 44.719 45.100 -0.109 0.000 0.755 155 G HN 0.752 nan 8.290 nan 0.000 0.634 156 A N 1.327 124.127 122.820 -0.032 0.000 1.978 156 A HA 0.255 4.575 4.320 0.000 0.000 0.220 156 A C 2.897 180.466 177.584 -0.024 0.000 1.170 156 A CA 3.024 55.056 52.037 -0.008 0.000 0.636 156 A CB -0.641 18.363 19.000 0.005 0.000 0.810 156 A HN 2.540 nan 8.150 nan 0.000 0.448 157 A N -1.147 121.641 122.820 -0.054 0.000 2.070 157 A HA -0.047 4.273 4.320 0.000 0.000 0.220 157 A C 1.763 179.301 177.584 -0.077 0.000 1.159 157 A CA 1.620 53.614 52.037 -0.070 0.000 0.656 157 A CB -0.358 18.575 19.000 -0.112 0.000 0.800 157 A HN 0.438 nan 8.150 nan 0.000 0.453 158 M N -1.324 118.228 119.600 -0.080 0.000 2.493 158 M HA 0.218 4.698 4.480 0.000 0.000 0.244 158 M C 1.322 177.611 176.300 -0.019 0.000 1.182 158 M CA 0.672 55.929 55.300 -0.071 0.000 0.981 158 M CB -0.656 31.886 32.600 -0.097 0.000 1.551 158 M HN 0.689 nan 8.290 nan 0.000 0.476 159 G N 0.983 109.782 108.800 -0.002 0.000 2.162 159 G HA2 -0.270 3.690 3.960 0.000 0.000 0.260 159 G HA3 -0.270 3.690 3.960 0.000 0.000 0.260 159 G C 0.332 175.265 174.900 0.054 0.000 0.976 159 G CA 0.300 45.417 45.100 0.030 0.000 0.655 159 G HN 0.587 nan 8.290 nan 0.000 0.533 160 C N 1.371 120.698 119.300 0.045 0.000 2.648 160 C HA 0.652 5.112 4.460 0.000 0.000 0.415 160 C C 2.082 177.128 174.990 0.093 0.000 1.366 160 C CA 0.698 59.765 59.018 0.082 0.000 1.756 160 C CB 0.259 28.022 27.740 0.038 0.000 2.549 160 C HN 0.486 nan 8.230 nan 0.000 0.597 161 S N 3.541 119.319 115.700 0.129 0.000 2.371 161 S HA 0.003 4.473 4.470 0.000 0.000 0.219 161 S C 0.817 175.497 174.600 0.133 0.000 1.040 161 S CA 0.419 58.690 58.200 0.119 0.000 0.958 161 S CB -0.250 63.025 63.200 0.125 0.000 0.860 161 S HN 0.912 nan 8.310 nan 0.000 0.487 162 N N 2.571 121.379 118.700 0.180 0.000 2.422 162 N HA 0.152 4.892 4.740 0.000 0.000 0.264 162 N C -2.102 173.525 175.510 0.196 0.000 1.063 162 N CA -1.538 51.623 53.050 0.185 0.000 0.959 162 N CB 1.590 40.185 38.487 0.180 0.000 1.087 162 N HN 0.062 nan 8.380 nan 0.000 0.483 163 P HA -0.053 nan 4.420 nan 0.000 0.229 163 P C 0.000 177.234 177.300 -0.110 0.000 1.160 163 P CA 0.469 63.579 63.100 0.017 0.000 0.777 163 P CB 0.055 31.768 31.700 0.021 0.000 0.814 164 H N 2.392 121.298 119.070 -0.273 0.000 3.157 164 H HA 0.070 4.626 4.556 0.000 0.000 0.299 164 H C -1.897 173.448 175.328 0.027 0.000 0.961 164 H CA -0.889 54.941 56.048 -0.363 0.000 1.428 164 H CB -0.092 29.586 29.762 -0.141 0.000 1.459 164 H HN 0.016 nan 8.280 nan 0.000 0.566 165 P HA 0.008 nan 4.420 nan 0.000 0.263 165 P C -1.007 176.299 177.300 0.010 0.000 1.195 165 P CA 0.854 64.030 63.100 0.126 0.000 0.762 165 P CB 0.288 32.133 31.700 0.241 0.000 0.799 166 H N 0.977 119.761 119.070 -0.476 0.000 2.950 166 H HA 0.655 5.211 4.556 0.000 0.000 0.307 166 H C -1.044 173.775 175.328 -0.847 0.000 1.403 166 H CA -1.064 54.383 56.048 -1.003 0.000 1.145 166 H CB 0.787 30.323 29.762 -0.377 0.000 1.844 166 H HN 0.482 nan 8.280 nan 0.000 0.515 167 G N -0.334 108.089 108.800 -0.627 0.000 3.108 167 G HA2 0.542 4.502 3.960 0.000 0.000 0.268 167 G HA3 0.542 4.502 3.960 0.000 0.000 0.268 167 G C -1.284 173.483 174.900 -0.222 0.000 1.361 167 G CA -0.761 44.209 45.100 -0.216 0.000 1.047 167 G HN 0.576 nan 8.290 nan 0.000 0.540 168 Q N -1.403 118.113 119.800 -0.473 0.000 2.456 168 Q HA 0.582 4.922 4.340 0.000 0.000 0.284 168 Q C -1.734 174.019 176.000 -0.412 0.000 1.061 168 Q CA -0.659 54.846 55.803 -0.496 0.000 0.799 168 Q CB 3.008 31.217 28.738 -0.881 0.000 1.445 168 Q HN 0.371 nan 8.270 nan 0.000 0.411 169 I N 0.628 121.161 120.570 -0.061 0.000 2.512 169 I HA 0.397 4.567 4.170 0.000 0.000 0.287 169 I C -1.526 174.798 176.117 0.344 0.000 1.069 169 I CA -0.197 61.154 61.300 0.086 0.000 1.056 169 I CB 1.311 39.323 38.000 0.020 0.000 1.229 169 I HN 0.396 nan 8.210 nan 0.000 0.429 170 W N 4.843 126.174 121.300 0.052 0.000 2.736 170 W HA 0.855 5.515 4.660 0.000 0.000 0.335 170 W C -0.252 176.222 176.519 -0.075 0.000 1.059 170 W CA -1.176 56.180 57.345 0.019 0.000 1.226 170 W CB 1.951 31.501 29.460 0.149 0.000 1.416 170 W HN 0.508 nan 8.180 nan 0.000 0.505 171 A N 2.874 125.663 122.820 -0.051 0.000 2.356 171 A HA 0.850 5.170 4.320 0.000 0.000 0.323 171 A C -0.857 176.489 177.584 -0.397 0.000 1.119 171 A CA -0.781 51.083 52.037 -0.288 0.000 0.790 171 A CB 1.066 19.679 19.000 -0.645 0.000 1.273 171 A HN 0.746 nan 8.150 nan 0.000 0.452 172 N N -0.329 118.191 118.700 -0.299 0.000 2.242 172 N HA 0.337 5.077 4.740 0.000 0.000 0.292 172 N C 0.325 175.760 175.510 -0.124 0.000 1.125 172 N CA -0.122 52.694 53.050 -0.390 0.000 0.783 172 N CB 2.062 40.022 38.487 -0.878 0.000 1.558 172 N HN 0.606 nan 8.380 nan 0.000 0.472 173 S N 0.012 115.744 115.700 0.053 0.000 2.603 173 S HA 0.112 4.582 4.470 0.000 0.000 0.220 173 S C 0.046 174.803 174.600 0.262 0.000 0.967 173 S CA 0.149 58.533 58.200 0.307 0.000 0.920 173 S CB -0.689 62.740 63.200 0.382 0.000 0.773 173 S HN 0.519 nan 8.310 nan 0.000 0.529 174 F N -1.047 119.016 119.950 0.190 0.000 2.675 174 F HA 0.702 5.229 4.527 0.000 0.000 0.324 174 F C -0.870 174.995 175.800 0.109 0.000 1.106 174 F CA -1.962 56.115 58.000 0.128 0.000 0.970 174 F CB 0.771 39.821 39.000 0.083 0.000 1.385 174 F HN -0.243 nan 8.300 nan 0.000 0.489 175 L N 3.655 124.997 121.223 0.199 0.000 2.261 175 L HA 0.394 4.734 4.340 0.000 0.000 0.289 175 L C -2.137 174.752 176.870 0.032 0.000 1.059 175 L CA -1.732 53.081 54.840 -0.045 0.000 0.816 175 L CB 0.853 42.889 42.059 -0.038 0.000 1.191 175 L HN 0.385 nan 8.230 nan 0.000 0.431 176 P HA 0.121 nan 4.420 nan 0.000 0.274 176 P C 0.152 177.389 177.300 -0.104 0.000 1.256 176 P CA -0.481 62.658 63.100 0.064 0.000 0.795 176 P CB 0.833 32.532 31.700 -0.003 0.000 1.038 177 N N 0.831 119.509 118.700 -0.036 0.000 2.064 177 N HA -0.217 4.523 4.740 0.000 0.000 0.200 177 N C 1.434 176.871 175.510 -0.122 0.000 1.028 177 N CA 1.680 54.689 53.050 -0.068 0.000 0.880 177 N CB -0.656 37.804 38.487 -0.046 0.000 1.062 177 N HN 0.503 nan 8.380 nan 0.000 0.454 178 E N 0.742 120.857 120.200 -0.140 0.000 2.110 178 E HA -0.066 4.284 4.350 0.000 0.000 0.193 178 E C 1.968 178.410 176.600 -0.263 0.000 0.988 178 E CA 0.943 57.252 56.400 -0.151 0.000 0.804 178 E CB -0.432 29.221 29.700 -0.079 0.000 0.745 178 E HN 0.410 nan 8.360 nan 0.000 0.458 179 A N 1.624 124.146 122.820 -0.497 0.000 1.873 179 A HA -0.192 4.128 4.320 0.000 0.000 0.215 179 A C 2.170 179.597 177.584 -0.262 0.000 1.186 179 A CA 1.550 53.172 52.037 -0.692 0.000 0.616 179 A CB -0.390 17.574 19.000 -1.726 0.000 0.823 179 A HN 0.145 nan 8.150 nan 0.000 0.442 180 E N 0.095 120.162 120.200 -0.222 0.000 2.110 180 E HA -0.231 4.119 4.350 0.000 0.000 0.193 180 E C 2.211 178.792 176.600 -0.032 0.000 0.988 180 E CA 1.408 57.767 56.400 -0.068 0.000 0.804 180 E CB -0.207 29.466 29.700 -0.044 0.000 0.745 180 E HN 0.630 nan 8.360 nan 0.000 0.458 181 R N 0.368 120.826 120.500 -0.070 0.000 2.062 181 R HA -0.072 4.268 4.340 0.000 0.000 0.229 181 R C 2.296 178.547 176.300 -0.082 0.000 1.128 181 R CA 1.423 57.481 56.100 -0.070 0.000 0.960 181 R CB 0.001 30.250 30.300 -0.086 0.000 0.855 181 R HN 0.122 nan 8.270 nan 0.000 0.432 182 E N 0.239 120.390 120.200 -0.082 0.000 2.077 182 E HA -0.230 4.120 4.350 0.000 0.000 0.193 182 E C 1.528 178.011 176.600 -0.196 0.000 0.989 182 E CA 1.558 57.870 56.400 -0.146 0.000 0.800 182 E CB -0.141 29.512 29.700 -0.078 0.000 0.746 182 E HN 0.408 nan 8.360 nan 0.000 0.452 183 D N 0.811 121.245 120.400 0.056 0.000 2.092 183 D HA -0.208 4.432 4.640 0.000 0.000 0.193 183 D C 2.064 178.383 176.300 0.031 0.000 0.994 183 D CA 1.428 55.565 54.000 0.228 0.000 0.828 183 D CB -0.021 41.068 40.800 0.482 0.000 0.963 183 D HN -0.032 nan 8.370 nan 0.000 0.450 184 R N -0.353 120.146 120.500 -0.002 0.000 2.081 184 R HA -0.077 4.263 4.340 0.000 0.000 0.235 184 R C 2.418 178.667 176.300 -0.085 0.000 1.131 184 R CA 1.057 57.126 56.100 -0.052 0.000 0.960 184 R CB -0.255 30.026 30.300 -0.031 0.000 0.856 184 R HN 0.292 nan 8.270 nan 0.000 0.436 185 L N 0.148 121.313 121.223 -0.097 0.000 2.156 185 L HA -0.118 4.222 4.340 0.000 0.000 0.208 185 L C 2.561 179.381 176.870 -0.083 0.000 1.095 185 L CA 1.184 55.970 54.840 -0.090 0.000 0.770 185 L CB -0.317 41.665 42.059 -0.130 0.000 0.914 185 L HN 0.307 nan 8.230 nan 0.000 0.439 186 Q N -0.008 119.701 119.800 -0.152 0.000 2.119 186 Q HA -0.232 4.108 4.340 0.000 0.000 0.201 186 Q C 2.190 178.199 176.000 0.016 0.000 0.972 186 Q CA 1.356 57.095 55.803 -0.105 0.000 0.847 186 Q CB 0.031 28.619 28.738 -0.249 0.000 0.903 186 Q HN 0.323 nan 8.270 nan 0.000 0.433 187 K N 0.980 121.241 120.400 -0.230 0.000 2.057 187 K HA -0.179 4.141 4.320 0.000 0.000 0.207 187 K C 1.672 178.242 176.600 -0.050 0.000 1.049 187 K CA 1.391 57.428 56.287 -0.417 0.000 0.931 187 K CB 0.174 32.290 32.500 -0.641 0.000 0.714 187 K HN 0.190 nan 8.250 nan 0.000 0.440 188 E N -0.653 119.536 120.200 -0.018 0.000 2.106 188 E HA -0.221 4.129 4.350 0.000 0.000 0.192 188 E C 1.881 178.542 176.600 0.102 0.000 0.984 188 E CA 1.055 57.474 56.400 0.032 0.000 0.806 188 E CB -0.241 29.470 29.700 0.018 0.000 0.750 188 E HN 0.413 nan 8.360 nan 0.000 0.458 189 Y N 0.767 121.065 120.300 -0.003 0.000 2.242 189 Y HA -0.223 4.327 4.550 0.000 0.000 0.291 189 Y C 2.010 177.929 175.900 0.032 0.000 1.137 189 Y CA 1.218 59.323 58.100 0.007 0.000 1.181 189 Y CB -0.308 38.154 38.460 0.002 0.000 0.989 189 Y HN -0.019 nan 8.280 nan 0.000 0.527 190 F N 0.420 120.526 119.950 0.260 0.000 2.171 190 F HA -0.135 4.392 4.527 0.000 0.000 0.300 190 F C 2.325 178.149 175.800 0.039 0.000 1.090 190 F CA 1.448 59.556 58.000 0.178 0.000 1.293 190 F CB -0.629 38.494 39.000 0.205 0.000 1.013 190 F HN 0.103 nan 8.300 nan 0.000 0.486 191 A N -0.376 122.546 122.820 0.171 0.000 1.902 191 A HA -0.211 4.109 4.320 0.000 0.000 0.217 191 A C 2.182 179.712 177.584 -0.090 0.000 1.181 191 A CA 1.866 53.939 52.037 0.060 0.000 0.623 191 A CB -0.853 18.185 19.000 0.064 0.000 0.818 191 A HN 0.517 nan 8.150 nan 0.000 0.443 192 E N -0.726 119.392 120.200 -0.136 0.000 2.046 192 E HA -0.142 4.208 4.350 0.000 0.000 0.190 192 E C 1.964 178.385 176.600 -0.299 0.000 0.982 192 E CA 1.170 57.451 56.400 -0.199 0.000 0.800 192 E CB 0.013 29.590 29.700 -0.206 0.000 0.756 192 E HN 0.672 nan 8.360 nan 0.000 0.449 193 Q N -0.399 119.127 119.800 -0.457 0.000 2.384 193 Q HA 0.045 4.386 4.340 0.000 0.000 0.207 193 Q C 0.027 175.765 176.000 -0.436 0.000 0.904 193 Q CA 0.229 55.748 55.803 -0.472 0.000 0.933 193 Q CB 0.946 29.258 28.738 -0.710 0.000 1.077 193 Q HN 0.077 nan 8.270 nan 0.000 0.522 194 K N 0.479 120.487 120.400 -0.653 0.000 3.281 194 K HA -0.130 4.190 4.320 0.000 0.000 0.295 194 K C -0.186 175.947 176.600 -0.778 0.000 1.233 194 K CA 0.911 56.701 56.287 -0.829 0.000 0.866 194 K CB -2.403 29.870 32.500 -0.378 0.000 1.265 194 K HN 0.281 nan 8.250 nan 0.000 0.482 195 S N -0.230 115.056 115.700 -0.691 0.000 2.537 195 S HA 0.576 5.047 4.470 0.000 0.000 0.271 195 S C -2.974 171.784 174.600 0.263 0.000 1.148 195 S CA -1.185 56.954 58.200 -0.102 0.000 0.868 195 S CB 2.170 65.368 63.200 -0.004 0.000 1.115 195 S HN -0.137 nan 8.310 nan 0.000 0.461 196 P HA 0.178 nan 4.420 nan 0.000 0.276 196 P C 1.066 178.427 177.300 0.102 0.000 1.235 196 P CA -0.359 62.941 63.100 0.332 0.000 0.772 196 P CB 0.398 32.091 31.700 -0.012 0.000 0.871 197 M N 4.144 123.630 119.600 -0.190 0.000 2.088 197 M HA -0.204 4.276 4.480 0.000 0.000 0.256 197 M C 1.002 177.134 176.300 -0.281 0.000 1.071 197 M CA 2.226 57.032 55.300 -0.823 0.000 1.097 197 M CB -0.556 31.433 32.600 -1.017 0.000 1.315 197 M HN 0.245 nan 8.290 nan 0.000 0.406 198 L N -0.526 120.624 121.223 -0.120 0.000 2.478 198 L HA -0.089 4.251 4.340 0.000 0.000 0.223 198 L C 2.140 179.074 176.870 0.107 0.000 1.140 198 L CA -0.006 54.868 54.840 0.056 0.000 0.842 198 L CB -0.405 41.692 42.059 0.063 0.000 0.953 198 L HN 0.220 nan 8.230 nan 0.000 0.452 199 V N -0.389 119.553 119.914 0.047 0.000 2.407 199 V HA -0.193 3.927 4.120 0.000 0.000 0.245 199 V C 1.964 178.091 176.094 0.055 0.000 1.041 199 V CA 1.605 63.926 62.300 0.035 0.000 1.040 199 V CB -0.260 31.541 31.823 -0.037 0.000 0.671 199 V HN 0.373 nan 8.190 nan 0.000 0.455 200 D N -0.908 119.541 120.400 0.082 0.000 2.117 200 D HA -0.172 4.468 4.640 0.000 0.000 0.198 200 D C 1.911 178.291 176.300 0.134 0.000 0.982 200 D CA 1.205 55.272 54.000 0.111 0.000 0.828 200 D CB -0.317 40.594 40.800 0.187 0.000 0.967 200 D HN 0.491 nan 8.370 nan 0.000 0.464 201 Y N 1.600 121.915 120.300 0.024 0.000 2.128 201 Y HA -0.224 4.326 4.550 0.000 0.000 0.284 201 Y C 2.300 178.222 175.900 0.036 0.000 1.154 201 Y CA 0.977 59.108 58.100 0.052 0.000 1.149 201 Y CB -0.702 37.821 38.460 0.105 0.000 0.976 201 Y HN -0.154 nan 8.280 nan 0.000 0.505 202 V N 0.565 120.429 119.914 -0.083 0.000 2.343 202 V HA -0.293 3.827 4.120 0.000 0.000 0.247 202 V C 2.190 178.194 176.094 -0.149 0.000 1.051 202 V CA 2.410 64.606 62.300 -0.172 0.000 1.036 202 V CB -0.365 31.438 31.823 -0.033 0.000 0.654 202 V HN 0.505 nan 8.190 nan 0.000 0.451 203 Q N -0.526 119.231 119.800 -0.072 0.000 2.167 203 Q HA -0.195 4.146 4.340 0.000 0.000 0.202 203 Q C 2.277 178.236 176.000 -0.069 0.000 0.970 203 Q CA 1.654 57.426 55.803 -0.051 0.000 0.855 203 Q CB -0.391 28.340 28.738 -0.012 0.000 0.911 203 Q HN 0.611 nan 8.270 nan 0.000 0.438 204 R N 0.873 121.324 120.500 -0.082 0.000 2.075 204 R HA -0.098 4.242 4.340 0.000 0.000 0.232 204 R C 1.973 178.190 176.300 -0.138 0.000 1.126 204 R CA 1.114 57.169 56.100 -0.075 0.000 0.963 204 R CB 0.169 30.466 30.300 -0.005 0.000 0.858 204 R HN 0.093 nan 8.270 nan 0.000 0.435 205 E N 0.317 120.350 120.200 -0.279 0.000 2.152 205 E HA -0.153 4.197 4.350 0.000 0.000 0.192 205 E C 1.887 178.393 176.600 -0.157 0.000 0.983 205 E CA 0.647 56.889 56.400 -0.262 0.000 0.818 205 E CB -0.183 29.255 29.700 -0.437 0.000 0.758 205 E HN 0.246 nan 8.360 nan 0.000 0.467 206 L N 0.752 121.891 121.223 -0.141 0.000 2.187 206 L HA -0.095 4.245 4.340 0.000 0.000 0.213 206 L C 1.962 178.795 176.870 -0.063 0.000 1.100 206 L CA 1.684 56.472 54.840 -0.087 0.000 0.765 206 L CB -0.242 41.776 42.059 -0.069 0.000 0.904 206 L HN 0.007 nan 8.230 nan 0.000 0.437 207 A N -1.915 120.869 122.820 -0.061 0.000 2.238 207 A HA -0.025 4.295 4.320 0.000 0.000 0.210 207 A C 1.900 179.462 177.584 -0.036 0.000 1.179 207 A CA 0.799 52.812 52.037 -0.041 0.000 0.827 207 A CB -0.362 18.619 19.000 -0.031 0.000 0.856 207 A HN 0.521 nan 8.150 nan 0.000 0.488 208 D N -1.296 119.076 120.400 -0.047 0.000 2.355 208 D HA 0.174 4.814 4.640 0.000 0.000 0.233 208 D C 1.640 177.923 176.300 -0.028 0.000 0.997 208 D CA 2.020 56.001 54.000 -0.032 0.000 0.920 208 D CB 0.249 41.029 40.800 -0.033 0.000 1.063 208 D HN 0.498 nan 8.370 nan 0.000 0.465 209 G N 0.074 108.851 108.800 -0.039 0.000 2.258 209 G HA2 -0.311 3.649 3.960 0.000 0.000 0.233 209 G HA3 -0.311 3.649 3.960 0.000 0.000 0.233 209 G C 1.441 176.328 174.900 -0.022 0.000 1.006 209 G CA 0.899 45.980 45.100 -0.033 0.000 0.620 209 G HN 0.364 nan 8.290 nan 0.000 0.511 210 S N 0.134 115.827 115.700 -0.011 0.000 2.380 210 S HA -0.127 4.343 4.470 0.000 0.000 0.229 210 S C 2.021 176.626 174.600 0.010 0.000 1.043 210 S CA 1.917 60.121 58.200 0.008 0.000 1.038 210 S CB -0.184 63.034 63.200 0.030 0.000 0.872 210 S HN 0.641 nan 8.310 nan 0.000 0.456 211 R N 0.257 120.756 120.500 -0.002 0.000 2.432 211 R HA 0.196 4.536 4.340 0.000 0.000 0.260 211 R C -0.170 176.114 176.300 -0.027 0.000 0.935 211 R CA -0.036 56.062 56.100 -0.003 0.000 1.080 211 R CB 0.533 30.841 30.300 0.012 0.000 1.155 211 R HN 0.118 nan 8.270 nan 0.000 0.531 212 T N 0.160 114.690 114.554 -0.041 0.000 2.888 212 T HA 0.044 4.394 4.350 0.000 0.000 0.301 212 T C 1.075 175.743 174.700 -0.053 0.000 1.001 212 T CA 0.126 62.195 62.100 -0.051 0.000 1.147 212 T CB 1.854 70.692 68.868 -0.051 0.000 0.931 212 T HN -0.124 nan 8.240 nan 0.000 0.541 213 V N 3.168 123.038 119.914 -0.073 0.000 3.371 213 V HA 0.232 4.352 4.120 0.000 0.000 0.246 213 V C 0.150 176.170 176.094 -0.123 0.000 1.303 213 V CA 0.197 62.434 62.300 -0.105 0.000 1.156 213 V CB 0.933 32.672 31.823 -0.140 0.000 0.929 213 V HN 0.630 nan 8.190 nan 0.000 0.459 214 V N 0.565 120.417 119.914 -0.104 0.000 2.932 214 V HA 0.591 4.711 4.120 0.000 0.000 0.307 214 V C -1.293 174.782 176.094 -0.032 0.000 1.147 214 V CA -0.537 61.710 62.300 -0.089 0.000 0.951 214 V CB 2.642 34.390 31.823 -0.125 0.000 1.031 214 V HN 0.282 nan 8.190 nan 0.000 0.426 215 E N 2.272 122.463 120.200 -0.015 0.000 2.304 215 E HA 0.636 4.986 4.350 0.000 0.000 0.277 215 E C -1.162 175.457 176.600 0.032 0.000 0.898 215 E CA -0.182 56.229 56.400 0.019 0.000 0.764 215 E CB 2.660 32.356 29.700 -0.006 0.000 1.216 215 E HN 0.914 nan 8.360 nan 0.000 0.419 216 T N -0.196 114.407 114.554 0.082 0.000 2.773 216 T HA 0.310 4.660 4.350 0.000 0.000 0.278 216 T C 1.096 175.819 174.700 0.038 0.000 1.011 216 T CA -0.553 61.593 62.100 0.077 0.000 1.014 216 T CB 1.358 70.316 68.868 0.150 0.000 1.293 216 T HN 0.501 nan 8.240 nan 0.000 0.554 217 E N -0.238 119.947 120.200 -0.025 0.000 2.070 217 E HA -0.261 4.090 4.350 0.000 0.000 0.197 217 E C 1.316 177.734 176.600 -0.304 0.000 1.004 217 E CA 1.641 57.914 56.400 -0.212 0.000 0.805 217 E CB -0.095 29.383 29.700 -0.370 0.000 0.744 217 E HN 0.673 nan 8.360 nan 0.000 0.451 218 H N -2.726 116.397 119.070 0.088 0.000 2.740 218 H HA 0.124 4.680 4.556 0.000 0.000 0.265 218 H C -0.338 174.828 175.328 -0.271 0.000 0.978 218 H CA 0.124 56.129 56.048 -0.072 0.000 1.198 218 H CB 0.177 29.889 29.762 -0.084 0.000 1.467 218 H HN 0.101 nan 8.280 nan 0.000 0.511 219 W N 0.748 122.128 121.300 0.134 0.000 2.799 219 W HA 0.512 5.172 4.660 0.000 0.000 0.349 219 W C -0.865 175.680 176.519 0.043 0.000 1.100 219 W CA -0.819 56.589 57.345 0.105 0.000 1.174 219 W CB 1.524 31.055 29.460 0.118 0.000 1.427 219 W HN -0.206 nan 8.180 nan 0.000 0.547 220 L N 2.043 123.451 121.223 0.307 0.000 2.455 220 L HA 0.882 5.223 4.340 0.000 0.000 0.264 220 L C -1.210 175.745 176.870 0.140 0.000 0.968 220 L CA -0.695 54.229 54.840 0.141 0.000 0.827 220 L CB 1.866 43.953 42.059 0.047 0.000 1.317 220 L HN 0.507 nan 8.230 nan 0.000 0.407 221 A N 4.316 127.163 122.820 0.044 0.000 2.359 221 A HA 0.845 5.165 4.320 0.000 0.000 0.303 221 A C -1.238 176.318 177.584 -0.045 0.000 1.066 221 A CA -0.079 51.953 52.037 -0.008 0.000 0.730 221 A CB 1.532 20.468 19.000 -0.106 0.000 1.211 221 A HN 1.360 nan 8.150 nan 0.000 0.439 222 V N -0.366 119.532 119.914 -0.027 0.000 3.160 222 V HA 0.828 4.948 4.120 0.000 0.000 0.310 222 V C -0.709 175.382 176.094 -0.005 0.000 1.181 222 V CA -0.866 61.415 62.300 -0.033 0.000 1.047 222 V CB 1.678 33.471 31.823 -0.049 0.000 1.068 222 V HN 0.655 nan 8.190 nan 0.000 0.441 223 V N 4.254 124.169 119.914 0.001 0.000 2.320 223 V HA 0.368 4.489 4.120 0.000 0.000 0.265 223 V C -1.899 174.168 176.094 -0.046 0.000 1.048 223 V CA -1.499 60.819 62.300 0.029 0.000 0.865 223 V CB 0.895 32.746 31.823 0.047 0.000 1.043 223 V HN 0.936 nan 8.190 nan 0.000 0.474 224 P HA -0.143 nan 4.420 nan 0.000 0.269 224 P C 0.416 177.425 177.300 -0.486 0.000 1.205 224 P CA 0.253 63.090 63.100 -0.440 0.000 0.780 224 P CB 0.855 32.052 31.700 -0.838 0.000 0.858 225 Y N 2.374 122.261 120.300 -0.689 0.000 2.207 225 Y HA -0.164 4.386 4.550 0.000 0.000 0.287 225 Y C 1.753 177.576 175.900 -0.128 0.000 1.156 225 Y CA 1.722 59.655 58.100 -0.277 0.000 1.182 225 Y CB -0.560 37.851 38.460 -0.081 0.000 0.979 225 Y HN 0.473 nan 8.280 nan 0.000 0.521 226 W N 0.357 121.689 121.300 0.053 0.000 3.325 226 W HA 0.684 5.344 4.660 0.000 0.000 0.370 226 W C 0.529 177.038 176.519 -0.016 0.000 1.169 226 W CA -0.924 56.391 57.345 -0.049 0.000 1.874 226 W CB -1.469 27.957 29.460 -0.055 0.000 1.076 226 W HN 0.112 nan 8.180 nan 0.000 0.684 227 A N 1.231 124.024 122.820 -0.045 0.000 2.555 227 A HA 0.411 4.731 4.320 0.000 0.000 0.233 227 A C 1.409 179.062 177.584 0.114 0.000 1.060 227 A CA 0.957 53.060 52.037 0.110 0.000 0.759 227 A CB 0.454 19.491 19.000 0.061 0.000 0.995 227 A HN 0.710 nan 8.150 nan 0.000 0.506 228 A N 1.682 124.595 122.820 0.155 0.000 1.938 228 A HA 0.367 4.687 4.320 0.000 0.000 0.207 228 A C 0.440 177.933 177.584 -0.152 0.000 1.292 228 A CA 0.043 52.054 52.037 -0.044 0.000 0.700 228 A CB -0.393 18.533 19.000 -0.124 0.000 0.947 228 A HN 0.823 nan 8.150 nan 0.000 0.476 229 W N 0.210 121.573 121.300 0.106 0.000 2.126 229 W HA 0.383 5.044 4.660 0.000 0.000 0.346 229 W C -1.665 174.881 176.519 0.045 0.000 1.279 229 W CA -1.465 55.935 57.345 0.093 0.000 1.259 229 W CB -0.121 29.443 29.460 0.174 0.000 1.133 229 W HN 0.120 nan 8.180 nan 0.000 0.592 230 P HA -0.218 nan 4.420 nan 0.000 0.214 230 P C 0.579 177.702 177.300 -0.294 0.000 1.169 230 P CA 1.891 64.915 63.100 -0.127 0.000 0.908 230 P CB -0.013 31.593 31.700 -0.157 0.000 0.791 231 F N -1.353 118.803 119.950 0.344 0.000 2.750 231 F HA 0.212 4.739 4.527 0.000 0.000 0.297 231 F C 0.979 177.022 175.800 0.404 0.000 1.138 231 F CA -0.827 57.381 58.000 0.346 0.000 1.346 231 F CB -0.796 38.448 39.000 0.406 0.000 0.965 231 F HN -0.105 nan 8.300 nan 0.000 0.514 232 E N 1.725 122.216 120.200 0.485 0.000 2.415 232 E HA 0.201 4.551 4.350 0.000 0.000 0.262 232 E C -0.091 176.730 176.600 0.369 0.000 1.038 232 E CA 0.193 56.881 56.400 0.481 0.000 0.921 232 E CB 0.797 30.831 29.700 0.556 0.000 0.950 232 E HN 0.266 nan 8.360 nan 0.000 0.438 233 T N 1.641 116.392 114.554 0.329 0.000 2.901 233 T HA 0.550 4.900 4.350 0.000 0.000 0.293 233 T C -0.884 173.920 174.700 0.173 0.000 1.084 233 T CA -1.062 61.142 62.100 0.174 0.000 1.008 233 T CB 1.348 70.215 68.868 -0.002 0.000 1.170 233 T HN 0.361 nan 8.240 nan 0.000 0.509 234 L N 1.657 122.948 121.223 0.114 0.000 2.376 234 L HA 0.771 5.111 4.340 0.000 0.000 0.275 234 L C -1.598 175.335 176.870 0.106 0.000 0.987 234 L CA -1.001 53.907 54.840 0.113 0.000 0.828 234 L CB 1.474 43.630 42.059 0.162 0.000 1.249 234 L HN 0.802 nan 8.230 nan 0.000 0.409 235 L N 7.039 128.328 121.223 0.111 0.000 2.296 235 L HA 0.862 5.202 4.340 0.000 0.000 0.286 235 L C -1.492 175.622 176.870 0.407 0.000 1.023 235 L CA -0.351 54.606 54.840 0.195 0.000 0.812 235 L CB 1.384 43.511 42.059 0.112 0.000 1.223 235 L HN 0.643 nan 8.230 nan 0.000 0.421 236 L N 3.777 125.316 121.223 0.526 0.000 2.622 236 L HA 0.822 5.162 4.340 0.000 0.000 0.258 236 L C -2.917 174.075 176.870 0.203 0.000 0.996 236 L CA -1.803 53.355 54.840 0.530 0.000 0.858 236 L CB 0.873 43.148 42.059 0.359 0.000 1.449 236 L HN 0.318 nan 8.230 nan 0.000 0.411 237 P HA 0.290 nan 4.420 nan 0.000 0.274 237 P C -0.451 176.691 177.300 -0.263 0.000 1.231 237 P CA -0.256 62.396 63.100 -0.746 0.000 0.790 237 P CB 1.098 32.296 31.700 -0.837 0.000 0.951 238 K N 0.742 121.004 120.400 -0.231 0.000 2.228 238 K HA 0.107 4.427 4.320 0.000 0.000 0.202 238 K C 1.150 177.721 176.600 -0.049 0.000 1.051 238 K CA 0.707 56.942 56.287 -0.086 0.000 0.960 238 K CB 0.008 32.475 32.500 -0.055 0.000 0.743 238 K HN 0.525 nan 8.250 nan 0.000 0.458 239 A N 0.820 123.596 122.820 -0.073 0.000 2.256 239 A HA 0.203 4.523 4.320 0.000 0.000 0.318 239 A C -0.945 176.673 177.584 0.057 0.000 1.103 239 A CA -0.536 51.503 52.037 0.003 0.000 0.860 239 A CB 0.209 19.209 19.000 0.001 0.000 1.182 239 A HN 0.302 nan 8.150 nan 0.000 0.501 240 H N -0.044 119.020 119.070 -0.011 0.000 2.975 240 H HA 0.441 4.997 4.556 0.000 0.000 0.303 240 H C -1.181 174.140 175.328 -0.011 0.000 1.023 240 H CA 0.061 56.118 56.048 0.015 0.000 1.473 240 H CB 0.291 30.079 29.762 0.044 0.000 1.498 240 H HN 0.288 nan 8.280 nan 0.000 0.549 241 V N 7.627 127.587 119.914 0.076 0.000 2.668 241 V HA 0.008 4.128 4.120 0.000 0.000 0.304 241 V C 0.754 176.827 176.094 -0.035 0.000 1.071 241 V CA -0.673 61.585 62.300 -0.071 0.000 0.894 241 V CB 1.934 33.727 31.823 -0.051 0.000 1.008 241 V HN 0.805 nan 8.190 nan 0.000 0.425 242 L N 2.524 123.661 121.223 -0.144 0.000 2.068 242 L HA 0.228 4.568 4.340 0.000 0.000 0.204 242 L C 1.017 177.812 176.870 -0.125 0.000 1.076 242 L CA 1.297 56.073 54.840 -0.107 0.000 0.753 242 L CB -0.019 41.916 42.059 -0.205 0.000 0.910 242 L HN 0.617 nan 8.230 nan 0.000 0.439 243 R N -1.490 118.910 120.500 -0.167 0.000 2.817 243 R HA 0.266 4.606 4.340 0.000 0.000 0.268 243 R C 0.579 176.789 176.300 -0.151 0.000 1.027 243 R CA -0.707 55.270 56.100 -0.204 0.000 0.928 243 R CB 1.885 32.010 30.300 -0.291 0.000 1.228 243 R HN -0.154 nan 8.270 nan 0.000 0.469 244 I N 1.193 121.645 120.570 -0.195 0.000 2.567 244 I HA -0.229 3.942 4.170 0.000 0.000 0.257 244 I C 1.635 177.681 176.117 -0.119 0.000 1.184 244 I CA 1.689 62.861 61.300 -0.213 0.000 1.451 244 I CB 0.143 37.910 38.000 -0.389 0.000 1.089 244 I HN 0.771 nan 8.210 nan 0.000 0.441 245 T N -2.984 111.516 114.554 -0.089 0.000 3.072 245 T HA -0.051 4.299 4.350 0.000 0.000 0.266 245 T C 1.204 175.875 174.700 -0.048 0.000 1.127 245 T CA 0.686 62.761 62.100 -0.043 0.000 1.107 245 T CB -0.307 68.565 68.868 0.006 0.000 0.910 245 T HN 0.286 nan 8.240 nan 0.000 0.513 246 D N 0.951 121.308 120.400 -0.072 0.000 2.350 246 D HA 0.223 4.863 4.640 0.000 0.000 0.213 246 D C 0.637 176.899 176.300 -0.063 0.000 1.031 246 D CA -0.033 53.923 54.000 -0.073 0.000 0.861 246 D CB -0.044 40.694 40.800 -0.103 0.000 0.926 246 D HN 0.432 nan 8.370 nan 0.000 0.520 247 L N 1.540 122.735 121.223 -0.046 0.000 2.483 247 L HA 0.059 4.400 4.340 0.000 0.000 0.276 247 L C 1.417 178.261 176.870 -0.043 0.000 1.213 247 L CA -0.040 54.779 54.840 -0.035 0.000 0.843 247 L CB 0.191 42.270 42.059 0.033 0.000 1.107 247 L HN -0.017 nan 8.230 nan 0.000 0.487 248 T N -2.533 111.977 114.554 -0.072 0.000 2.788 248 T HA 0.088 4.438 4.350 0.000 0.000 0.287 248 T C 0.699 175.371 174.700 -0.046 0.000 1.007 248 T CA -0.772 61.288 62.100 -0.066 0.000 1.005 248 T CB 0.941 69.752 68.868 -0.094 0.000 1.012 248 T HN 0.520 nan 8.240 nan 0.000 0.530 249 D N 0.622 121.004 120.400 -0.030 0.000 2.218 249 D HA -0.003 4.637 4.640 0.000 0.000 0.204 249 D C 2.205 178.504 176.300 -0.001 0.000 0.976 249 D CA 1.480 55.473 54.000 -0.011 0.000 0.853 249 D CB -0.624 40.173 40.800 -0.006 0.000 0.939 249 D HN 0.723 nan 8.370 nan 0.000 0.481 250 A N 0.374 123.178 122.820 -0.027 0.000 1.897 250 A HA -0.160 4.160 4.320 0.000 0.000 0.215 250 A C 2.090 179.663 177.584 -0.018 0.000 1.181 250 A CA 1.012 53.048 52.037 -0.001 0.000 0.620 250 A CB -0.471 18.532 19.000 0.005 0.000 0.821 250 A HN 0.152 nan 8.150 nan 0.000 0.443 251 Q N -0.869 118.830 119.800 -0.168 0.000 2.170 251 Q HA -0.184 4.156 4.340 0.000 0.000 0.203 251 Q C 2.307 178.480 176.000 0.288 0.000 0.976 251 Q CA 1.575 57.347 55.803 -0.051 0.000 0.858 251 Q CB -0.163 28.501 28.738 -0.123 0.000 0.907 251 Q HN 0.708 nan 8.270 nan 0.000 0.433 252 R N 0.392 120.972 120.500 0.135 0.000 2.066 252 R HA -0.130 4.210 4.340 0.000 0.000 0.232 252 R C 2.233 178.585 176.300 0.086 0.000 1.131 252 R CA 1.837 58.010 56.100 0.120 0.000 0.955 252 R CB -0.095 30.232 30.300 0.045 0.000 0.851 252 R HN 0.243 nan 8.270 nan 0.000 0.432 253 S N -0.107 115.638 115.700 0.076 0.000 2.428 253 S HA -0.116 4.354 4.470 0.000 0.000 0.230 253 S C 1.460 176.106 174.600 0.078 0.000 1.014 253 S CA 1.264 59.495 58.200 0.050 0.000 0.957 253 S CB -0.169 63.063 63.200 0.053 0.000 0.784 253 S HN 0.385 nan 8.310 nan 0.000 0.499 254 D N 1.327 121.836 120.400 0.181 0.000 2.183 254 D HA 0.003 4.643 4.640 0.000 0.000 0.203 254 D C 1.745 178.091 176.300 0.077 0.000 0.969 254 D CA 0.467 54.619 54.000 0.254 0.000 0.842 254 D CB -0.280 40.841 40.800 0.535 0.000 0.957 254 D HN 0.339 nan 8.370 nan 0.000 0.484 255 L N 0.090 121.267 121.223 -0.078 0.000 2.156 255 L HA 0.134 4.474 4.340 0.000 0.000 0.208 255 L C 2.020 178.699 176.870 -0.318 0.000 1.095 255 L CA 1.752 56.156 54.840 -0.726 0.000 0.770 255 L CB -0.774 40.870 42.059 -0.693 0.000 0.914 255 L HN 0.009 nan 8.230 nan 0.000 0.439 256 A N -0.214 122.522 122.820 -0.142 0.000 1.877 256 A HA -0.209 4.111 4.320 0.000 0.000 0.216 256 A C 2.249 179.770 177.584 -0.105 0.000 1.186 256 A CA 2.015 53.983 52.037 -0.115 0.000 0.620 256 A CB -1.073 17.873 19.000 -0.091 0.000 0.822 256 A HN 0.499 nan 8.150 nan 0.000 0.443 257 L N -0.213 120.965 121.223 -0.075 0.000 2.017 257 L HA -0.059 4.281 4.340 0.000 0.000 0.208 257 L C 2.676 179.495 176.870 -0.084 0.000 1.073 257 L CA 2.274 57.080 54.840 -0.058 0.000 0.745 257 L CB -0.805 41.247 42.059 -0.012 0.000 0.894 257 L HN 0.344 nan 8.230 nan 0.000 0.432 258 A N -0.562 122.188 122.820 -0.116 0.000 1.940 258 A HA -0.194 4.126 4.320 0.000 0.000 0.219 258 A C 2.276 179.760 177.584 -0.165 0.000 1.176 258 A CA 2.097 54.056 52.037 -0.131 0.000 0.631 258 A CB -0.933 17.961 19.000 -0.176 0.000 0.814 258 A HN 0.528 nan 8.150 nan 0.000 0.446 259 L N -0.989 120.136 121.223 -0.164 0.000 2.093 259 L HA -0.163 4.177 4.340 0.000 0.000 0.208 259 L C 2.617 179.421 176.870 -0.111 0.000 1.085 259 L CA 1.775 56.546 54.840 -0.115 0.000 0.755 259 L CB -0.353 41.690 42.059 -0.028 0.000 0.904 259 L HN 0.413 nan 8.230 nan 0.000 0.435 260 K N 0.412 120.752 120.400 -0.099 0.000 2.097 260 K HA -0.199 4.122 4.320 0.000 0.000 0.206 260 K C 2.117 178.661 176.600 -0.093 0.000 1.049 260 K CA 1.376 57.612 56.287 -0.084 0.000 0.933 260 K CB 0.128 32.582 32.500 -0.076 0.000 0.717 260 K HN 0.198 nan 8.250 nan 0.000 0.442 261 K N 0.324 120.656 120.400 -0.113 0.000 2.057 261 K HA -0.140 4.180 4.320 0.000 0.000 0.206 261 K C 2.064 178.542 176.600 -0.204 0.000 1.050 261 K CA 1.053 57.263 56.287 -0.129 0.000 0.935 261 K CB -0.151 32.281 32.500 -0.114 0.000 0.715 261 K HN 0.060 nan 8.250 nan 0.000 0.439 262 L N 1.308 122.366 121.223 -0.275 0.000 2.027 262 L HA -0.151 4.189 4.340 0.000 0.000 0.206 262 L C 2.298 178.873 176.870 -0.491 0.000 1.074 262 L CA 2.223 56.780 54.840 -0.473 0.000 0.745 262 L CB -1.016 40.682 42.059 -0.602 0.000 0.898 262 L HN 0.309 nan 8.230 nan 0.000 0.433 263 T N -4.424 109.965 114.554 -0.275 0.000 2.962 263 T HA -0.071 4.279 4.350 0.000 0.000 0.270 263 T C 1.931 176.641 174.700 0.016 0.000 1.088 263 T CA 1.293 63.369 62.100 -0.040 0.000 1.127 263 T CB -0.566 68.377 68.868 0.124 0.000 0.883 263 T HN 0.306 nan 8.240 nan 0.000 0.493 264 S N 1.205 116.877 115.700 -0.047 0.000 2.371 264 S HA 0.062 4.532 4.470 0.000 0.000 0.224 264 S C 2.272 176.829 174.600 -0.071 0.000 1.029 264 S CA 0.493 58.705 58.200 0.021 0.000 0.978 264 S CB -0.200 62.999 63.200 -0.001 0.000 0.833 264 S HN 0.539 nan 8.310 nan 0.000 0.466 265 R N -0.138 120.252 120.500 -0.184 0.000 2.081 265 R HA -0.091 4.249 4.340 0.000 0.000 0.235 265 R C 2.006 178.126 176.300 -0.300 0.000 1.131 265 R CA 1.382 57.334 56.100 -0.247 0.000 0.960 265 R CB -0.466 29.645 30.300 -0.316 0.000 0.856 265 R HN 0.359 nan 8.270 nan 0.000 0.436 266 Y N 1.466 121.497 120.300 -0.448 0.000 2.128 266 Y HA -0.225 4.325 4.550 0.000 0.000 0.284 266 Y C 1.976 177.471 175.900 -0.675 0.000 1.154 266 Y CA 1.194 58.785 58.100 -0.848 0.000 1.149 266 Y CB -0.610 37.497 38.460 -0.588 0.000 0.976 266 Y HN 0.042 nan 8.280 nan 0.000 0.505 267 D N -0.756 119.638 120.400 -0.011 0.000 2.219 267 D HA -0.126 4.515 4.640 0.000 0.000 0.205 267 D C 1.758 178.122 176.300 0.107 0.000 0.970 267 D CA 0.824 54.917 54.000 0.155 0.000 0.851 267 D CB -0.248 40.718 40.800 0.277 0.000 0.943 267 D HN 0.238 nan 8.370 nan 0.000 0.488 268 N N 0.161 118.844 118.700 -0.028 0.000 2.331 268 N HA -0.034 4.706 4.740 0.000 0.000 0.180 268 N C 1.889 177.283 175.510 -0.194 0.000 1.019 268 N CA 0.042 53.063 53.050 -0.048 0.000 0.881 268 N CB -0.181 38.265 38.487 -0.070 0.000 0.972 268 N HN 0.240 nan 8.380 nan 0.000 0.435 269 L N -0.562 120.430 121.223 -0.386 0.000 1.997 269 L HA -0.192 4.148 4.340 0.000 0.000 0.216 269 L C 0.502 177.015 176.870 -0.596 0.000 1.074 269 L CA 1.586 56.018 54.840 -0.681 0.000 0.763 269 L CB -0.110 41.208 42.059 -1.235 0.000 0.890 269 L HN 0.112 nan 8.230 nan 0.000 0.434 270 F N -1.186 118.725 119.950 -0.064 0.000 2.735 270 F HA 0.219 4.746 4.527 0.000 0.000 0.308 270 F C 0.399 176.148 175.800 -0.085 0.000 1.112 270 F CA -0.985 56.997 58.000 -0.031 0.000 1.235 270 F CB 0.019 39.053 39.000 0.055 0.000 1.027 270 F HN 0.011 nan 8.300 nan 0.000 0.528 271 Q N 0.384 120.153 119.800 -0.052 0.000 2.452 271 Q HA -0.232 4.108 4.340 0.000 0.000 0.318 271 Q C -0.035 175.827 176.000 -0.230 0.000 1.386 271 Q CA 1.078 56.641 55.803 -0.400 0.000 0.872 271 Q CB -2.244 26.167 28.738 -0.545 0.000 1.151 271 Q HN 0.643 nan 8.270 nan 0.000 0.417 272 C N -3.938 115.476 119.300 0.190 0.000 3.320 272 C HA 0.707 5.167 4.460 0.000 0.000 0.335 272 C C 0.463 175.706 174.990 0.421 0.000 1.430 272 C CA -0.513 58.682 59.018 0.294 0.000 1.271 272 C CB 2.175 30.043 27.740 0.212 0.000 1.609 272 C HN 0.435 nan 8.230 nan 0.000 0.457 273 S N 0.651 116.553 115.700 0.337 0.000 2.414 273 S HA 0.422 4.892 4.470 0.000 0.000 0.290 273 S C -0.608 174.149 174.600 0.262 0.000 1.160 273 S CA -0.210 58.163 58.200 0.288 0.000 1.069 273 S CB -0.671 62.636 63.200 0.179 0.000 1.012 273 S HN 0.637 nan 8.310 nan 0.000 0.510 274 F N 8.891 128.918 119.950 0.128 0.000 2.502 274 F HA 0.351 4.878 4.527 0.000 0.000 0.371 274 F C -1.639 174.144 175.800 -0.027 0.000 1.083 274 F CA -1.771 56.273 58.000 0.074 0.000 1.174 274 F CB 0.730 39.783 39.000 0.089 0.000 1.096 274 F HN 0.448 nan 8.300 nan 0.000 0.545 275 P HA 0.293 nan 4.420 nan 0.000 0.278 275 P C -1.733 175.367 177.300 -0.332 0.000 1.258 275 P CA 0.034 62.928 63.100 -0.344 0.000 0.811 275 P CB 1.804 33.338 31.700 -0.276 0.000 1.063 276 Y N -3.742 116.465 120.300 -0.155 0.000 2.891 276 Y HA 0.579 5.130 4.550 0.000 0.000 0.361 276 Y C -1.742 174.104 175.900 -0.091 0.000 1.255 276 Y CA -1.199 56.809 58.100 -0.154 0.000 1.103 276 Y CB -0.293 38.157 38.460 -0.016 0.000 1.454 276 Y HN 0.264 nan 8.280 nan 0.000 0.449 277 S N 1.441 117.335 115.700 0.325 0.000 2.557 277 S HA 0.834 5.304 4.470 0.000 0.000 0.291 277 S C -1.084 173.566 174.600 0.083 0.000 1.116 277 S CA -0.592 57.735 58.200 0.212 0.000 0.992 277 S CB 1.104 64.338 63.200 0.057 0.000 1.028 277 S HN 0.882 nan 8.310 nan 0.000 0.484 278 M N 1.767 121.330 119.600 -0.062 0.000 2.531 278 M HA 0.991 5.471 4.480 0.000 0.000 0.286 278 M C -0.452 175.578 176.300 -0.451 0.000 1.232 278 M CA -0.428 54.486 55.300 -0.643 0.000 0.877 278 M CB 1.432 33.166 32.600 -1.444 0.000 1.726 278 M HN 0.584 nan 8.290 nan 0.000 0.463 279 G N 0.131 108.542 108.800 -0.647 0.000 2.623 279 G HA2 0.638 4.598 3.960 0.000 0.000 0.290 279 G HA3 0.638 4.598 3.960 0.000 0.000 0.290 279 G C -2.701 171.785 174.900 -0.690 0.000 1.437 279 G CA -0.846 43.976 45.100 -0.463 0.000 0.798 279 G HN 0.790 nan 8.290 nan 0.000 0.488 280 W N -0.150 120.949 121.300 -0.335 0.000 2.573 280 W HA 0.672 5.332 4.660 0.000 0.000 0.326 280 W C 0.075 176.505 176.519 -0.148 0.000 1.049 280 W CA -0.498 56.654 57.345 -0.321 0.000 1.220 280 W CB 1.727 30.974 29.460 -0.356 0.000 1.373 280 W HN 0.438 nan 8.180 nan 0.000 0.507 281 H N 1.046 120.154 119.070 0.063 0.000 2.547 281 H HA 0.659 5.215 4.556 0.000 0.000 0.342 281 H C 0.265 175.595 175.328 0.003 0.000 1.048 281 H CA -0.825 55.290 56.048 0.112 0.000 1.204 281 H CB 1.768 31.611 29.762 0.135 0.000 1.493 281 H HN 0.640 nan 8.280 nan 0.000 0.511 282 G N 0.776 109.495 108.800 -0.134 0.000 2.727 282 G HA2 0.545 4.505 3.960 0.000 0.000 0.289 282 G HA3 0.545 4.505 3.960 0.000 0.000 0.289 282 G C -1.011 173.189 174.900 -1.166 0.000 1.418 282 G CA -0.565 44.311 45.100 -0.373 0.000 0.818 282 G HN 0.730 nan 8.290 nan 0.000 0.486 283 A N 0.931 123.101 122.820 -1.083 0.000 2.531 283 A HA 0.577 4.897 4.320 0.000 0.000 0.236 283 A C -1.788 175.225 177.584 -0.952 0.000 1.062 283 A CA -0.494 50.726 52.037 -1.361 0.000 0.760 283 A CB -0.198 18.335 19.000 -0.778 0.000 0.995 283 A HN 0.457 nan 8.150 nan 0.000 0.501 284 P HA 0.245 nan 4.420 nan 0.000 0.276 284 P C -0.806 176.315 177.300 -0.299 0.000 1.244 284 P CA -0.210 62.781 63.100 -0.182 0.000 0.801 284 P CB 0.416 32.203 31.700 0.144 0.000 1.006 285 F N 1.883 121.800 119.950 -0.054 0.000 2.573 285 F HA 0.161 4.688 4.527 0.000 0.000 0.349 285 F C 1.188 176.987 175.800 -0.001 0.000 1.213 285 F CA -0.127 57.842 58.000 -0.053 0.000 1.300 285 F CB -0.674 38.292 39.000 -0.057 0.000 1.661 285 F HN 0.246 nan 8.300 nan 0.000 0.616 286 N N -0.226 118.532 118.700 0.097 0.000 2.200 286 N HA 0.204 4.944 4.740 0.000 0.000 0.224 286 N C 1.301 176.860 175.510 0.081 0.000 1.179 286 N CA 0.242 53.359 53.050 0.111 0.000 0.877 286 N CB 0.498 39.052 38.487 0.111 0.000 1.072 286 N HN 0.452 nan 8.380 nan 0.000 0.519 287 G N -0.358 108.480 108.800 0.063 0.000 2.168 287 G HA2 -0.297 3.663 3.960 0.000 0.000 0.263 287 G HA3 -0.297 3.663 3.960 0.000 0.000 0.263 287 G C -0.167 174.758 174.900 0.041 0.000 0.977 287 G CA 0.549 45.678 45.100 0.048 0.000 0.659 287 G HN 0.440 nan 8.290 nan 0.000 0.533 288 E N 0.001 120.230 120.200 0.048 0.000 2.284 288 E HA 0.447 4.797 4.350 0.000 0.000 0.255 288 E C 0.063 176.693 176.600 0.051 0.000 1.052 288 E CA -0.838 55.600 56.400 0.064 0.000 0.904 288 E CB 0.827 30.591 29.700 0.107 0.000 1.217 288 E HN 0.390 nan 8.360 nan 0.000 0.438 289 E N 0.836 121.079 120.200 0.072 0.000 2.259 289 E HA 0.057 4.407 4.350 0.000 0.000 0.281 289 E C -0.187 176.460 176.600 0.079 0.000 1.037 289 E CA 0.010 56.439 56.400 0.049 0.000 0.854 289 E CB 0.316 30.050 29.700 0.056 0.000 1.051 289 E HN 0.232 nan 8.360 nan 0.000 0.409 290 N N 3.455 122.138 118.700 -0.028 0.000 2.351 290 N HA -0.036 4.704 4.740 0.000 0.000 0.254 290 N C 0.536 175.908 175.510 -0.231 0.000 1.241 290 N CA 0.070 53.027 53.050 -0.155 0.000 0.883 290 N CB 0.732 39.124 38.487 -0.159 0.000 1.202 290 N HN 0.608 nan 8.380 nan 0.000 0.512 291 Q N 0.299 119.999 119.800 -0.166 0.000 2.368 291 Q HA -0.178 4.163 4.340 0.000 0.000 0.210 291 Q C 1.261 177.116 176.000 -0.241 0.000 0.982 291 Q CA 1.257 56.970 55.803 -0.149 0.000 0.884 291 Q CB -0.576 28.072 28.738 -0.151 0.000 0.933 291 Q HN 0.500 nan 8.270 nan 0.000 0.460 292 H N -1.854 117.017 119.070 -0.333 0.000 2.546 292 H HA -0.009 4.547 4.556 0.000 0.000 0.277 292 H C -0.232 175.088 175.328 -0.013 0.000 1.004 292 H CA -0.016 55.862 56.048 -0.283 0.000 1.231 292 H CB -0.445 29.222 29.762 -0.158 0.000 1.382 292 H HN 0.271 nan 8.280 nan 0.000 0.580 293 W N 1.929 123.044 121.300 -0.308 0.000 2.129 293 W HA 0.314 4.975 4.660 0.000 0.000 0.349 293 W C 0.054 176.666 176.519 0.154 0.000 1.279 293 W CA -0.132 57.176 57.345 -0.061 0.000 1.306 293 W CB 0.904 30.271 29.460 -0.155 0.000 1.140 293 W HN 0.107 nan 8.180 nan 0.000 0.613 294 Q N 2.224 122.337 119.800 0.521 0.000 2.296 294 Q HA 0.308 4.648 4.340 0.000 0.000 0.254 294 Q C -1.535 174.815 176.000 0.583 0.000 0.936 294 Q CA -0.788 55.290 55.803 0.459 0.000 0.834 294 Q CB 1.136 30.058 28.738 0.306 0.000 1.340 294 Q HN 0.439 nan 8.270 nan 0.000 0.428 295 L N 5.244 126.722 121.223 0.425 0.000 2.514 295 L HA 0.358 4.698 4.340 0.000 0.000 0.280 295 L C -0.848 176.347 176.870 0.542 0.000 1.223 295 L CA 1.103 56.182 54.840 0.398 0.000 0.864 295 L CB 0.234 42.447 42.059 0.257 0.000 1.118 295 L HN 0.847 nan 8.230 nan 0.000 0.494 296 H N 2.776 122.150 119.070 0.507 0.000 3.060 296 H HA 0.699 5.255 4.556 0.000 0.000 0.330 296 H C -1.814 173.544 175.328 0.050 0.000 1.305 296 H CA -0.736 55.518 56.048 0.345 0.000 1.209 296 H CB 0.587 30.449 29.762 0.166 0.000 1.913 296 H HN 0.825 nan 8.280 nan 0.000 0.534 297 A N 2.406 125.054 122.820 -0.287 0.000 2.355 297 A HA 0.558 4.879 4.320 0.000 0.000 0.324 297 A C -1.056 176.156 177.584 -0.620 0.000 1.117 297 A CA -0.722 50.758 52.037 -0.928 0.000 0.785 297 A CB 1.319 19.293 19.000 -1.711 0.000 1.254 297 A HN 0.736 nan 8.150 nan 0.000 0.453 298 H N 0.291 119.025 119.070 -0.561 0.000 2.569 298 H HA 0.583 5.139 4.556 0.000 0.000 0.357 298 H C -1.733 173.106 175.328 -0.815 0.000 1.153 298 H CA -0.245 55.496 56.048 -0.512 0.000 1.193 298 H CB 1.631 30.951 29.762 -0.736 0.000 1.602 298 H HN 0.527 nan 8.280 nan 0.000 0.523 299 F N 1.962 121.612 119.950 -0.500 0.000 2.507 299 F HA 0.231 4.758 4.527 0.000 0.000 0.328 299 F C -0.879 174.719 175.800 -0.337 0.000 1.136 299 F CA -0.665 57.079 58.000 -0.426 0.000 0.930 299 F CB 1.092 39.983 39.000 -0.181 0.000 1.166 299 F HN 0.367 nan 8.300 nan 0.000 0.436 300 Y N 3.968 124.273 120.300 0.009 0.000 2.555 300 Y HA 0.452 5.002 4.550 0.000 0.000 0.326 300 Y C -2.618 173.036 175.900 -0.410 0.000 0.984 300 Y CA -3.525 54.430 58.100 -0.242 0.000 1.298 300 Y CB 0.837 39.003 38.460 -0.490 0.000 1.094 300 Y HN 0.272 nan 8.280 nan 0.000 0.500 301 P HA 0.323 nan 4.420 nan 0.000 0.296 301 P C -2.224 174.944 177.300 -0.220 0.000 1.301 301 P CA -2.100 60.890 63.100 -0.183 0.000 0.862 301 P CB 2.175 33.808 31.700 -0.112 0.000 1.046 302 P HA 0.052 nan 4.420 nan 0.000 0.234 302 P C 0.348 177.657 177.300 0.016 0.000 1.175 302 P CA 0.480 63.508 63.100 -0.119 0.000 0.801 302 P CB 0.568 32.124 31.700 -0.240 0.000 0.891 303 L N 0.270 121.438 121.223 -0.092 0.000 2.506 303 L HA -0.005 4.335 4.340 0.000 0.000 0.281 303 L C 1.804 178.897 176.870 0.372 0.000 1.228 303 L CA 0.040 54.927 54.840 0.077 0.000 0.850 303 L CB 0.289 42.402 42.059 0.089 0.000 1.110 303 L HN -0.057 nan 8.230 nan 0.000 0.496 304 L N 1.432 122.824 121.223 0.282 0.000 2.713 304 L HA 0.225 4.565 4.340 0.000 0.000 0.223 304 L C 1.767 178.869 176.870 0.387 0.000 1.040 304 L CA 0.894 55.959 54.840 0.376 0.000 0.894 304 L CB 0.062 42.222 42.059 0.170 0.000 1.361 304 L HN 0.549 nan 8.230 nan 0.000 0.490 305 R N -1.175 119.335 120.500 0.018 0.000 2.513 305 R HA 0.386 4.726 4.340 0.000 0.000 0.245 305 R C -0.126 175.765 176.300 -0.681 0.000 0.908 305 R CA 0.710 56.751 56.100 -0.099 0.000 1.023 305 R CB 0.891 31.169 30.300 -0.036 0.000 1.338 305 R HN 0.498 nan 8.270 nan 0.000 0.575 306 S N -2.501 112.594 115.700 -1.008 0.000 2.724 306 S HA 0.402 4.872 4.470 0.000 0.000 0.278 306 S C 0.366 174.479 174.600 -0.811 0.000 1.190 306 S CA -0.310 57.222 58.200 -1.113 0.000 0.860 306 S CB 0.856 63.807 63.200 -0.415 0.000 1.206 306 S HN -0.046 nan 8.310 nan 0.000 0.507 307 A N 0.716 123.312 122.820 -0.374 0.000 2.067 307 A HA 0.150 4.471 4.320 0.000 0.000 0.219 307 A C 1.793 179.311 177.584 -0.110 0.000 1.158 307 A CA 2.036 54.007 52.037 -0.110 0.000 0.661 307 A CB -1.270 17.727 19.000 -0.005 0.000 0.801 307 A HN 1.584 nan 8.150 nan 0.000 0.452 308 T N -3.988 110.487 114.554 -0.131 0.000 3.132 308 T HA 0.457 4.807 4.350 0.000 0.000 0.274 308 T C -0.149 174.506 174.700 -0.076 0.000 1.011 308 T CA -0.123 61.931 62.100 -0.076 0.000 0.899 308 T CB 0.090 68.932 68.868 -0.043 0.000 1.089 308 T HN -0.047 nan 8.240 nan 0.000 0.543 309 V N 3.473 123.309 119.914 -0.130 0.000 2.334 309 V HA 0.555 4.675 4.120 0.000 0.000 0.281 309 V C 0.211 176.268 176.094 -0.063 0.000 1.016 309 V CA -1.134 61.126 62.300 -0.068 0.000 0.832 309 V CB 0.911 32.692 31.823 -0.070 0.000 0.999 309 V HN 0.579 nan 8.190 nan 0.000 0.439 310 R N 3.709 124.167 120.500 -0.071 0.000 2.843 310 R HA 0.710 5.050 4.340 0.000 0.000 0.232 310 R C -0.428 175.803 176.300 -0.115 0.000 1.305 310 R CA -1.037 54.989 56.100 -0.123 0.000 1.096 310 R CB 1.467 31.591 30.300 -0.294 0.000 1.455 310 R HN 0.385 nan 8.270 nan 0.000 0.520 311 K N 0.774 121.128 120.400 -0.076 0.000 2.138 311 K HA 0.294 4.614 4.320 0.000 0.000 0.263 311 K C -1.483 175.023 176.600 -0.156 0.000 0.965 311 K CA -0.513 55.776 56.287 0.004 0.000 0.868 311 K CB 0.909 33.475 32.500 0.109 0.000 1.083 311 K HN 0.439 nan 8.250 nan 0.000 0.443 312 F N 2.803 122.795 119.950 0.070 0.000 2.482 312 F HA 0.377 4.904 4.527 0.000 0.000 0.331 312 F C 0.536 176.333 175.800 -0.006 0.000 1.115 312 F CA -0.803 57.241 58.000 0.072 0.000 0.955 312 F CB 1.754 40.779 39.000 0.043 0.000 1.136 312 F HN 0.377 nan 8.300 nan 0.000 0.452 313 M N 6.649 126.334 119.600 0.142 0.000 2.852 313 M HA 0.488 4.968 4.480 0.000 0.000 0.321 313 M C -1.113 175.221 176.300 0.056 0.000 1.337 313 M CA -0.205 55.075 55.300 -0.034 0.000 1.406 313 M CB -0.276 32.213 32.600 -0.186 0.000 1.152 313 M HN 0.524 nan 8.290 nan 0.000 0.508 314 V N 1.046 121.004 119.914 0.074 0.000 3.329 314 V HA 0.958 5.078 4.120 0.000 0.000 0.308 314 V C 0.946 177.064 176.094 0.040 0.000 1.375 314 V CA -0.019 62.314 62.300 0.055 0.000 1.015 314 V CB 0.322 32.190 31.823 0.075 0.000 1.155 314 V HN 0.730 nan 8.190 nan 0.000 0.479 315 G N -0.089 108.730 108.800 0.032 0.000 2.699 315 G HA2 -0.474 3.486 3.960 0.000 0.000 0.347 315 G HA3 -0.474 3.486 3.960 0.000 0.000 0.347 315 G C 0.778 175.711 174.900 0.055 0.000 1.225 315 G CA 2.205 47.331 45.100 0.043 0.000 0.973 315 G HN 1.854 nan 8.290 nan 0.000 0.551 316 Y N 2.582 122.869 120.300 -0.021 0.000 2.315 316 Y HA -0.055 4.495 4.550 0.000 0.000 0.288 316 Y C 2.934 178.817 175.900 -0.029 0.000 1.154 316 Y CA 2.692 60.779 58.100 -0.023 0.000 1.229 316 Y CB -0.178 38.268 38.460 -0.023 0.000 0.980 316 Y HN 0.647 nan 8.280 nan 0.000 0.540 317 E N -0.744 119.452 120.200 -0.007 0.000 2.208 317 E HA -0.165 4.185 4.350 0.000 0.000 0.193 317 E C 2.050 178.558 176.600 -0.153 0.000 0.988 317 E CA 1.249 57.584 56.400 -0.108 0.000 0.828 317 E CB -0.145 29.522 29.700 -0.055 0.000 0.763 317 E HN 0.562 nan 8.360 nan 0.000 0.478 318 M N 0.025 119.562 119.600 -0.105 0.000 2.334 318 M HA -0.027 4.453 4.480 0.000 0.000 0.266 318 M C 1.636 177.867 176.300 -0.115 0.000 1.082 318 M CA 0.675 55.923 55.300 -0.087 0.000 1.141 318 M CB 0.378 32.953 32.600 -0.042 0.000 1.380 318 M HN 0.086 nan 8.290 nan 0.000 0.440 319 L N -1.212 119.919 121.223 -0.153 0.000 2.477 319 L HA 0.194 4.534 4.340 0.000 0.000 0.220 319 L C 1.767 178.490 176.870 -0.246 0.000 1.106 319 L CA 0.875 55.621 54.840 -0.156 0.000 0.851 319 L CB -0.649 41.347 42.059 -0.106 0.000 0.994 319 L HN 0.218 nan 8.230 nan 0.000 0.462 320 A N -0.708 121.841 122.820 -0.451 0.000 1.803 320 A HA 0.298 4.618 4.320 0.000 0.000 0.202 320 A C 0.254 177.570 177.584 -0.447 0.000 1.802 320 A CA 0.072 51.790 52.037 -0.532 0.000 1.096 320 A CB 1.194 19.604 19.000 -0.983 0.000 1.046 320 A HN 0.184 nan 8.150 nan 0.000 0.568 321 E N -0.685 119.149 120.200 -0.611 0.000 2.388 321 E HA 0.387 4.737 4.350 0.000 0.000 0.282 321 E C -1.333 175.215 176.600 -0.087 0.000 1.026 321 E CA -0.437 55.833 56.400 -0.217 0.000 0.820 321 E CB 1.093 30.758 29.700 -0.060 0.000 1.226 321 E HN 0.222 nan 8.360 nan 0.000 0.432 322 T N 2.692 117.217 114.554 -0.048 0.000 2.939 322 T HA 0.067 4.417 4.350 0.000 0.000 0.319 322 T C -0.261 174.454 174.700 0.026 0.000 1.082 322 T CA 0.064 62.131 62.100 -0.056 0.000 1.133 322 T CB 0.669 69.481 68.868 -0.094 0.000 1.019 322 T HN 0.332 nan 8.240 nan 0.000 0.548 323 Q N 1.667 121.464 119.800 -0.005 0.000 2.340 323 Q HA 0.427 4.767 4.340 0.000 0.000 0.276 323 Q C -1.315 174.644 176.000 -0.068 0.000 1.048 323 Q CA -0.883 54.924 55.803 0.007 0.000 0.832 323 Q CB 2.284 31.068 28.738 0.076 0.000 1.373 323 Q HN 0.936 nan 8.270 nan 0.000 0.409 324 R N 0.954 121.406 120.500 -0.081 0.000 2.740 324 R HA 0.555 4.895 4.340 0.000 0.000 0.273 324 R C -0.869 175.371 176.300 -0.100 0.000 0.998 324 R CA -0.681 55.360 56.100 -0.098 0.000 0.900 324 R CB 1.093 31.330 30.300 -0.106 0.000 1.223 324 R HN 0.356 nan 8.270 nan 0.000 0.466 325 D N 0.643 120.985 120.400 -0.097 0.000 2.490 325 D HA 0.032 4.672 4.640 0.000 0.000 0.244 325 D C 0.464 176.714 176.300 -0.082 0.000 0.979 325 D CA 0.417 54.351 54.000 -0.110 0.000 0.924 325 D CB 0.228 40.960 40.800 -0.114 0.000 1.075 325 D HN 0.241 nan 8.370 nan 0.000 0.488 326 L N 2.384 123.562 121.223 -0.076 0.000 2.410 326 L HA 0.166 4.507 4.340 0.000 0.000 0.273 326 L C 0.616 177.445 176.870 -0.070 0.000 1.152 326 L CA 0.060 54.859 54.840 -0.068 0.000 0.855 326 L CB 0.800 42.798 42.059 -0.102 0.000 1.129 326 L HN 0.003 nan 8.230 nan 0.000 0.463 327 T N 1.966 116.499 114.554 -0.036 0.000 2.816 327 T HA 0.507 4.857 4.350 0.000 0.000 0.282 327 T C 1.241 175.919 174.700 -0.037 0.000 0.993 327 T CA -0.214 61.871 62.100 -0.024 0.000 0.994 327 T CB 1.203 70.084 68.868 0.021 0.000 1.025 327 T HN 0.767 nan 8.240 nan 0.000 0.529 328 A N 0.655 123.453 122.820 -0.038 0.000 1.933 328 A HA -0.051 4.269 4.320 0.000 0.000 0.218 328 A C 2.168 179.755 177.584 0.005 0.000 1.175 328 A CA 1.720 53.739 52.037 -0.031 0.000 0.628 328 A CB -1.068 17.901 19.000 -0.053 0.000 0.814 328 A HN 0.928 nan 8.150 nan 0.000 0.444 329 E N -0.098 120.114 120.200 0.021 0.000 2.110 329 E HA -0.177 4.174 4.350 0.000 0.000 0.193 329 E C 2.202 178.821 176.600 0.032 0.000 0.988 329 E CA 1.512 57.933 56.400 0.034 0.000 0.804 329 E CB -0.239 29.486 29.700 0.042 0.000 0.745 329 E HN 0.757 nan 8.360 nan 0.000 0.458 330 Q N -0.320 119.495 119.800 0.025 0.000 2.123 330 Q HA 0.002 4.342 4.340 0.000 0.000 0.199 330 Q C 2.171 178.210 176.000 0.065 0.000 0.966 330 Q CA 1.093 56.919 55.803 0.037 0.000 0.845 330 Q CB -0.080 28.674 28.738 0.025 0.000 0.907 330 Q HN 0.298 nan 8.270 nan 0.000 0.439 331 A N 1.123 123.964 122.820 0.033 0.000 1.898 331 A HA -0.115 4.205 4.320 0.000 0.000 0.216 331 A C 2.286 179.996 177.584 0.210 0.000 1.181 331 A CA 1.551 53.648 52.037 0.099 0.000 0.620 331 A CB -0.755 18.191 19.000 -0.090 0.000 0.819 331 A HN 0.387 nan 8.150 nan 0.000 0.442 332 A N -0.308 122.577 122.820 0.109 0.000 1.902 332 A HA -0.194 4.126 4.320 0.000 0.000 0.217 332 A C 2.034 179.647 177.584 0.049 0.000 1.181 332 A CA 1.827 53.907 52.037 0.072 0.000 0.623 332 A CB -0.555 18.465 19.000 0.034 0.000 0.818 332 A HN 0.690 nan 8.150 nan 0.000 0.443 333 E N -0.172 120.058 120.200 0.051 0.000 2.077 333 E HA -0.219 4.131 4.350 0.000 0.000 0.193 333 E C 2.199 178.819 176.600 0.035 0.000 0.989 333 E CA 1.120 57.539 56.400 0.032 0.000 0.800 333 E CB -0.112 29.608 29.700 0.034 0.000 0.746 333 E HN 0.602 nan 8.360 nan 0.000 0.452 334 R N 0.020 120.569 120.500 0.082 0.000 2.115 334 R HA -0.061 4.279 4.340 0.000 0.000 0.230 334 R C 2.578 178.863 176.300 -0.026 0.000 1.111 334 R CA 0.867 57.005 56.100 0.064 0.000 0.976 334 R CB -0.254 30.151 30.300 0.174 0.000 0.870 334 R HN 0.287 nan 8.270 nan 0.000 0.445 335 L N 0.338 121.556 121.223 -0.009 0.000 2.141 335 L HA -0.113 4.228 4.340 0.000 0.000 0.209 335 L C 2.496 179.293 176.870 -0.122 0.000 1.094 335 L CA 1.231 56.000 54.840 -0.118 0.000 0.763 335 L CB -0.239 41.764 42.059 -0.094 0.000 0.908 335 L HN 0.122 nan 8.230 nan 0.000 0.437 336 R N -0.229 120.227 120.500 -0.072 0.000 2.148 336 R HA -0.017 4.323 4.340 0.000 0.000 0.223 336 R C 2.251 178.513 176.300 -0.063 0.000 1.088 336 R CA 0.971 57.030 56.100 -0.069 0.000 0.985 336 R CB -0.290 29.984 30.300 -0.044 0.000 0.880 336 R HN 0.287 nan 8.270 nan 0.000 0.451 337 A N 1.294 124.080 122.820 -0.056 0.000 2.121 337 A HA -0.006 4.314 4.320 0.000 0.000 0.218 337 A C 1.312 178.858 177.584 -0.064 0.000 1.154 337 A CA 0.616 52.624 52.037 -0.049 0.000 0.679 337 A CB -0.283 18.696 19.000 -0.034 0.000 0.795 337 A HN 0.150 nan 8.150 nan 0.000 0.458 338 V N -3.221 116.638 119.914 -0.092 0.000 3.302 338 V HA 0.677 4.797 4.120 0.000 0.000 0.316 338 V C 0.536 176.579 176.094 -0.085 0.000 1.111 338 V CA -0.420 61.823 62.300 -0.096 0.000 1.029 338 V CB 1.015 32.755 31.823 -0.138 0.000 1.170 338 V HN 0.192 nan 8.190 nan 0.000 0.452 339 S N 0.300 115.957 115.700 -0.072 0.000 2.601 339 S HA 0.244 4.714 4.470 0.000 0.000 0.271 339 S C 0.461 175.018 174.600 -0.072 0.000 1.305 339 S CA 0.156 58.321 58.200 -0.059 0.000 1.022 339 S CB 0.812 63.990 63.200 -0.037 0.000 0.940 339 S HN 1.089 nan 8.310 nan 0.000 0.525 340 D N 2.553 122.914 120.400 -0.065 0.000 2.342 340 D HA 0.160 4.800 4.640 0.000 0.000 0.221 340 D C 0.021 176.293 176.300 -0.048 0.000 1.101 340 D CA 0.022 53.977 54.000 -0.075 0.000 0.837 340 D CB -0.427 40.320 40.800 -0.088 0.000 0.938 340 D HN 0.435 nan 8.370 nan 0.000 0.508 341 I N 1.218 121.771 120.570 -0.029 0.000 2.362 341 I HA 0.097 4.267 4.170 0.000 0.000 0.289 341 I C 0.404 176.530 176.117 0.015 0.000 0.994 341 I CA -0.992 60.306 61.300 -0.003 0.000 1.158 341 I CB 1.222 39.221 38.000 -0.001 0.000 1.315 341 I HN 0.057 nan 8.210 nan 0.000 0.451 342 H N 6.631 125.650 119.070 -0.085 0.000 3.140 342 H HA -0.129 4.427 4.556 0.000 0.000 0.316 342 H C 0.904 176.154 175.328 -0.130 0.000 0.986 342 H CA 0.761 56.720 56.048 -0.148 0.000 1.397 342 H CB 0.724 30.344 29.762 -0.237 0.000 1.377 342 H HN 0.640 nan 8.280 nan 0.000 0.585 343 F N 4.664 124.356 119.950 -0.431 0.000 2.287 343 F HA -0.149 4.378 4.527 0.000 0.000 0.301 343 F C 1.696 177.471 175.800 -0.042 0.000 1.069 343 F CA 0.907 58.771 58.000 -0.228 0.000 1.372 343 F CB -0.312 38.531 39.000 -0.262 0.000 1.056 343 F HN 0.343 nan 8.300 nan 0.000 0.523 344 R N 0.502 120.916 120.500 -0.144 0.000 2.189 344 R HA 0.066 4.406 4.340 0.000 0.000 0.203 344 R C 1.840 178.186 176.300 0.077 0.000 1.012 344 R CA 0.909 57.054 56.100 0.075 0.000 1.015 344 R CB -0.393 29.927 30.300 0.033 0.000 0.938 344 R HN 0.423 nan 8.270 nan 0.000 0.472 345 E N 0.882 121.129 120.200 0.079 0.000 2.216 345 E HA 0.043 4.393 4.350 0.000 0.000 0.192 345 E C 0.073 176.695 176.600 0.036 0.000 0.988 345 E CA 0.119 56.541 56.400 0.036 0.000 0.834 345 E CB 0.340 30.054 29.700 0.023 0.000 0.772 345 E HN 0.045 nan 8.360 nan 0.000 0.479 346 S N -0.239 115.490 115.700 0.048 0.000 2.576 346 S HA 0.409 4.879 4.470 0.000 0.000 0.272 346 S C 0.230 174.856 174.600 0.042 0.000 1.352 346 S CA 0.323 58.549 58.200 0.042 0.000 1.021 346 S CB 1.234 64.467 63.200 0.055 0.000 0.887 346 S HN 0.381 nan 8.310 nan 0.000 0.542 347 G N 0.000 108.818 108.800 0.030 0.000 5.446 347 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 347 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 347 G CA 0.000 nan 45.100 nan 0.000 0.502 347 G HN 0.000 nan 8.290 nan 0.000 0.925