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 3eam_1_C DATA FIRST_RESID 5 DATA SEQUENCE VSPPPPIADE PLTVNTGIYL IECYSLDDKA ETFKVNAFLS LSWKDRRLAF DATA SEQUENCE DPVRSGVRVK TYEPEAIWIP EIRFVNVENA RDADVVDISV SPDGTVQYLE DATA SEQUENCE RFSARVLSPL DFRRYPFDSQ TLHIYLIVRS VDTRNIVLAV DLEKVGKNDD DATA SEQUENCE VFLTGWDIES FTAVVKPANF ALEDRLESKL DYQLRISRQY FSYIPNIILP DATA SEQUENCE MLFILFISWT AFWSTSYEAN VTLVVSTLIA HIAFNILVET NLPKTPYMTY DATA SEQUENCE TGAIIFMIYL FYFVAVIEVT VQHYLKVESQ PARAASITRA SRIAFPVVFL DATA SEQUENCE LANIILAFLF F 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.183 176.094 0.148 0.000 1.182 5 V CA 0.000 62.381 62.300 0.136 0.000 1.235 5 V CB 0.000 31.920 31.823 0.162 0.000 1.184 6 S N 4.008 119.759 115.700 0.085 0.000 2.615 6 S HA 0.853 5.324 4.470 0.001 0.000 0.268 6 S C -3.367 170.932 174.600 -0.502 0.000 1.146 6 S CA -0.898 57.291 58.200 -0.018 0.000 0.818 6 S CB 1.722 64.907 63.200 -0.024 0.000 1.111 6 S HN 0.964 nan 8.310 nan 0.000 0.465 7 P HA 0.269 nan 4.420 nan 0.000 0.267 7 P C -2.670 174.154 177.300 -0.794 0.000 1.200 7 P CA -0.716 61.529 63.100 -1.426 0.000 0.772 7 P CB -1.019 30.171 31.700 -0.850 0.000 0.855 8 P HA 0.239 nan 4.420 nan 0.000 0.276 8 P C -2.465 174.684 177.300 -0.252 0.000 1.235 8 P CA -1.503 61.398 63.100 -0.331 0.000 0.772 8 P CB -0.497 31.092 31.700 -0.184 0.000 0.871 9 P HA 0.385 nan 4.420 nan 0.000 0.282 9 P C -2.593 174.656 177.300 -0.085 0.000 1.259 9 P CA -2.280 60.746 63.100 -0.124 0.000 0.826 9 P CB -0.864 30.778 31.700 -0.096 0.000 1.064 10 P HA 0.183 nan 4.420 nan 0.000 0.276 10 P C 1.042 178.320 177.300 -0.036 0.000 1.230 10 P CA -0.226 62.845 63.100 -0.048 0.000 0.776 10 P CB 0.338 32.012 31.700 -0.044 0.000 0.888 11 I N 1.037 121.591 120.570 -0.026 0.000 2.090 11 I HA -0.167 4.004 4.170 0.001 0.000 0.236 11 I C 1.611 177.716 176.117 -0.020 0.000 1.064 11 I CA 1.328 62.615 61.300 -0.021 0.000 1.324 11 I CB -1.327 36.664 38.000 -0.015 0.000 1.044 11 I HN 0.249 nan 8.210 nan 0.000 0.399 12 A N 0.731 123.541 122.820 -0.017 0.000 3.951 12 A HA 0.014 4.334 4.320 0.001 0.000 0.167 12 A C 0.867 178.438 177.584 -0.020 0.000 1.664 12 A CA 1.305 53.332 52.037 -0.017 0.000 1.093 12 A CB -0.661 18.331 19.000 -0.013 0.000 1.149 12 A HN 0.523 nan 8.150 nan 0.000 0.424 13 D N -0.938 119.451 120.400 -0.019 0.000 2.908 13 D HA 0.299 4.939 4.640 0.001 0.000 0.361 13 D C -0.903 175.384 176.300 -0.021 0.000 1.416 13 D CA -0.238 53.749 54.000 -0.023 0.000 0.796 13 D CB -0.213 40.574 40.800 -0.021 0.000 1.185 13 D HN 0.407 nan 8.370 nan 0.000 0.451 14 E N 0.358 120.547 120.200 -0.018 0.000 2.374 14 E HA 0.389 4.740 4.350 0.001 0.000 0.260 14 E C -2.094 174.495 176.600 -0.018 0.000 1.101 14 E CA -1.779 54.613 56.400 -0.014 0.000 0.907 14 E CB -0.399 29.297 29.700 -0.006 0.000 1.014 14 E HN 0.109 nan 8.360 nan 0.000 0.427 15 P HA 0.063 nan 4.420 nan 0.000 0.274 15 P C -0.817 176.480 177.300 -0.005 0.000 1.246 15 P CA -0.606 62.485 63.100 -0.015 0.000 0.795 15 P CB 0.513 32.207 31.700 -0.009 0.000 1.006 16 L N 1.254 122.474 121.223 -0.006 0.000 2.290 16 L HA 0.302 4.642 4.340 0.001 0.000 0.284 16 L C -0.048 176.855 176.870 0.054 0.000 1.078 16 L CA 0.420 55.275 54.840 0.024 0.000 0.815 16 L CB 0.356 42.416 42.059 0.003 0.000 1.162 16 L HN 0.249 nan 8.230 nan 0.000 0.435 17 T N 5.090 119.695 114.554 0.085 0.000 2.728 17 T HA 0.406 4.757 4.350 0.001 0.000 0.296 17 T C -0.405 174.387 174.700 0.153 0.000 0.940 17 T CA -0.240 61.916 62.100 0.095 0.000 1.013 17 T CB 0.498 69.415 68.868 0.082 0.000 0.912 17 T HN 0.377 nan 8.240 nan 0.000 0.484 18 V N 6.438 126.425 119.914 0.121 0.000 2.370 18 V HA 0.314 4.434 4.120 0.001 0.000 0.279 18 V C 0.407 176.590 176.094 0.148 0.000 1.029 18 V CA -1.084 61.312 62.300 0.160 0.000 0.870 18 V CB 1.108 32.957 31.823 0.044 0.000 0.984 18 V HN 0.772 nan 8.190 nan 0.000 0.451 19 N N 3.353 122.167 118.700 0.190 0.000 2.472 19 N HA 0.437 5.177 4.740 0.001 0.000 0.277 19 N C 0.054 175.674 175.510 0.184 0.000 1.081 19 N CA -0.068 53.079 53.050 0.161 0.000 0.973 19 N CB 2.060 40.634 38.487 0.145 0.000 1.105 19 N HN 0.828 nan 8.380 nan 0.000 0.470 20 T N -1.581 113.084 114.554 0.186 0.000 2.916 20 T HA 0.824 5.174 4.350 0.001 0.000 0.292 20 T C 0.054 174.926 174.700 0.286 0.000 1.055 20 T CA -0.969 61.265 62.100 0.223 0.000 1.009 20 T CB 2.183 71.190 68.868 0.232 0.000 1.118 20 T HN 0.429 nan 8.240 nan 0.000 0.497 21 G N 0.665 109.642 108.800 0.297 0.000 2.733 21 G HA2 0.646 4.606 3.960 0.001 0.000 0.297 21 G HA3 0.646 4.606 3.960 0.001 0.000 0.297 21 G C -1.644 173.439 174.900 0.306 0.000 1.422 21 G CA -0.922 44.391 45.100 0.354 0.000 0.942 21 G HN 0.909 nan 8.290 nan 0.000 0.510 22 I N 0.787 121.551 120.570 0.324 0.000 2.465 22 I HA 0.374 4.545 4.170 0.001 0.000 0.291 22 I C -1.512 174.936 176.117 0.552 0.000 1.014 22 I CA -0.933 60.586 61.300 0.364 0.000 1.093 22 I CB 2.478 40.572 38.000 0.157 0.000 1.267 22 I HN 0.541 nan 8.210 nan 0.000 0.431 23 Y N 7.011 127.520 120.300 0.349 0.000 2.363 23 Y HA 0.506 5.056 4.550 0.000 0.000 0.325 23 Y C -0.890 175.048 175.900 0.064 0.000 0.984 23 Y CA -0.710 57.552 58.100 0.269 0.000 1.248 23 Y CB 1.050 39.704 38.460 0.323 0.000 1.116 23 Y HN 0.363 nan 8.280 nan 0.000 0.470 24 L N 7.601 128.561 121.223 -0.438 0.000 2.410 24 L HA 0.171 4.511 4.340 0.001 0.000 0.273 24 L C 0.777 177.398 176.870 -0.417 0.000 1.144 24 L CA 0.402 54.972 54.840 -0.450 0.000 0.863 24 L CB 0.714 42.428 42.059 -0.576 0.000 1.140 24 L HN 0.794 nan 8.230 nan 0.000 0.463 25 I N 0.487 120.888 120.570 -0.282 0.000 2.810 25 I HA 0.105 4.275 4.170 0.001 0.000 0.262 25 I C 0.540 176.571 176.117 -0.144 0.000 1.131 25 I CA 0.600 61.784 61.300 -0.194 0.000 1.453 25 I CB 0.305 38.161 38.000 -0.240 0.000 1.161 25 I HN 0.590 nan 8.210 nan 0.000 0.444 26 E N 0.180 120.297 120.200 -0.139 0.000 2.293 26 E HA 0.398 4.748 4.350 0.001 0.000 0.270 26 E C -1.669 174.931 176.600 0.000 0.000 0.879 26 E CA -0.428 55.940 56.400 -0.055 0.000 0.756 26 E CB 2.815 32.485 29.700 -0.050 0.000 1.208 26 E HN -0.021 nan 8.360 nan 0.000 0.428 27 C N 3.170 122.467 119.300 -0.005 0.000 2.364 27 C HA 0.675 5.135 4.460 0.001 0.000 0.324 27 C C -0.986 174.055 174.990 0.085 0.000 1.234 27 C CA -0.714 58.306 59.018 0.003 0.000 1.417 27 C CB -0.674 26.964 27.740 -0.171 0.000 2.101 27 C HN 0.660 nan 8.230 nan 0.000 0.466 28 Y N -0.498 119.705 120.300 -0.162 0.000 2.669 28 Y HA 0.742 5.292 4.550 0.000 0.000 0.335 28 Y C 0.443 176.312 175.900 -0.053 0.000 1.116 28 Y CA -1.988 56.013 58.100 -0.165 0.000 1.081 28 Y CB -0.071 38.301 38.460 -0.146 0.000 1.297 28 Y HN 0.548 nan 8.280 nan 0.000 0.484 29 S N 0.048 115.790 115.700 0.069 0.000 3.706 29 S HA -0.217 4.253 4.470 0.001 0.000 0.363 29 S C -0.399 174.216 174.600 0.026 0.000 0.999 29 S CA 0.552 58.774 58.200 0.037 0.000 1.143 29 S CB -1.555 61.631 63.200 -0.024 0.000 0.902 29 S HN 0.752 nan 8.310 nan 0.000 0.476 30 L N 2.177 123.428 121.223 0.046 0.000 2.485 30 L HA 0.155 4.496 4.340 0.001 0.000 0.279 30 L C 0.279 177.249 176.870 0.166 0.000 1.124 30 L CA 0.083 54.951 54.840 0.047 0.000 0.888 30 L CB 0.345 42.302 42.059 -0.170 0.000 1.217 30 L HN 0.210 nan 8.230 nan 0.000 0.464 31 D N 4.190 124.678 120.400 0.147 0.000 2.396 31 D HA 0.041 4.681 4.640 0.001 0.000 0.225 31 D C 0.609 177.040 176.300 0.220 0.000 1.121 31 D CA -0.298 53.802 54.000 0.166 0.000 0.853 31 D CB 1.077 41.937 40.800 0.101 0.000 1.043 31 D HN 0.547 nan 8.370 nan 0.000 0.500 32 D N 3.314 123.895 120.400 0.300 0.000 2.104 32 D HA -0.169 4.471 4.640 0.001 0.000 0.194 32 D C 1.513 177.972 176.300 0.266 0.000 0.994 32 D CA 1.047 55.298 54.000 0.418 0.000 0.830 32 D CB 0.413 41.499 40.800 0.477 0.000 0.959 32 D HN 0.478 nan 8.370 nan 0.000 0.452 33 K N 0.622 121.085 120.400 0.105 0.000 2.001 33 K HA -0.133 4.187 4.320 0.001 0.000 0.214 33 K C 2.120 178.756 176.600 0.060 0.000 1.050 33 K CA 1.484 57.782 56.287 0.019 0.000 0.934 33 K CB -0.153 32.349 32.500 0.002 0.000 0.718 33 K HN 0.009 nan 8.250 nan 0.000 0.443 34 A N 0.559 123.424 122.820 0.075 0.000 2.067 34 A HA -0.133 4.188 4.320 0.001 0.000 0.219 34 A C 0.347 177.989 177.584 0.097 0.000 1.158 34 A CA 1.293 53.370 52.037 0.067 0.000 0.661 34 A CB -0.269 18.758 19.000 0.046 0.000 0.801 34 A HN 0.535 nan 8.150 nan 0.000 0.452 35 E N -0.672 119.620 120.200 0.154 0.000 2.513 35 E HA -0.157 4.193 4.350 0.001 0.000 0.257 35 E C 0.052 176.727 176.600 0.126 0.000 1.098 35 E CA 0.623 57.129 56.400 0.177 0.000 0.752 35 E CB -1.913 27.902 29.700 0.192 0.000 1.324 35 E HN 0.845 nan 8.360 nan 0.000 0.403 36 T N -2.117 112.495 114.554 0.098 0.000 2.916 36 T HA 0.791 5.141 4.350 0.001 0.000 0.292 36 T C -0.351 174.403 174.700 0.089 0.000 1.064 36 T CA -0.808 61.314 62.100 0.037 0.000 1.011 36 T CB 1.735 70.575 68.868 -0.047 0.000 1.152 36 T HN 0.300 nan 8.240 nan 0.000 0.510 37 F N -1.307 118.554 119.950 -0.149 0.000 2.629 37 F HA 0.839 5.367 4.527 0.001 0.000 0.316 37 F C -1.059 174.549 175.800 -0.319 0.000 1.081 37 F CA -1.358 56.503 58.000 -0.232 0.000 0.954 37 F CB 1.639 40.484 39.000 -0.259 0.000 1.337 37 F HN 0.577 nan 8.300 nan 0.000 0.474 38 K N 1.726 121.876 120.400 -0.416 0.000 2.164 38 K HA 0.749 5.069 4.320 0.001 0.000 0.258 38 K C -1.641 174.608 176.600 -0.584 0.000 0.951 38 K CA -1.194 54.653 56.287 -0.733 0.000 0.844 38 K CB 2.697 34.454 32.500 -1.238 0.000 1.099 38 K HN 0.624 nan 8.250 nan 0.000 0.435 39 V N 2.125 121.789 119.914 -0.417 0.000 2.876 39 V HA 0.408 4.528 4.120 0.001 0.000 0.312 39 V C -1.520 174.436 176.094 -0.229 0.000 1.085 39 V CA -0.716 61.457 62.300 -0.212 0.000 0.945 39 V CB 2.134 33.877 31.823 -0.133 0.000 1.017 39 V HN 0.796 nan 8.190 nan 0.000 0.428 40 N N 3.714 122.285 118.700 -0.214 0.000 2.410 40 N HA 0.834 5.574 4.740 0.001 0.000 0.287 40 N C -1.030 174.187 175.510 -0.487 0.000 1.044 40 N CA 0.238 53.079 53.050 -0.348 0.000 0.881 40 N CB 2.062 40.472 38.487 -0.128 0.000 1.405 40 N HN 1.055 nan 8.380 nan 0.000 0.490 41 A N 2.192 124.537 122.820 -0.792 0.000 2.610 41 A HA 0.644 4.964 4.320 0.001 0.000 0.291 41 A C -1.600 175.795 177.584 -0.315 0.000 1.086 41 A CA -0.564 51.141 52.037 -0.554 0.000 0.677 41 A CB 0.660 19.411 19.000 -0.416 0.000 1.278 41 A HN 0.382 nan 8.150 nan 0.000 0.414 42 F N 0.304 120.328 119.950 0.123 0.000 2.412 42 F HA 0.539 5.067 4.527 0.000 0.000 0.348 42 F C 0.201 176.239 175.800 0.396 0.000 1.102 42 F CA -0.501 57.643 58.000 0.239 0.000 1.196 42 F CB 1.467 40.593 39.000 0.209 0.000 1.144 42 F HN 0.404 nan 8.300 nan 0.000 0.541 43 L N 3.894 125.512 121.223 0.659 0.000 2.325 43 L HA 0.577 4.917 4.340 0.001 0.000 0.281 43 L C -0.330 176.776 176.870 0.394 0.000 1.004 43 L CA -0.269 54.873 54.840 0.504 0.000 0.823 43 L CB 1.242 43.553 42.059 0.420 0.000 1.236 43 L HN 0.549 nan 8.230 nan 0.000 0.415 44 S N 5.865 121.759 115.700 0.324 0.000 2.501 44 S HA 0.852 5.322 4.470 0.001 0.000 0.301 44 S C -0.851 173.936 174.600 0.311 0.000 1.096 44 S CA -0.771 57.605 58.200 0.293 0.000 1.063 44 S CB 1.212 64.529 63.200 0.195 0.000 1.042 44 S HN 0.628 nan 8.310 nan 0.000 0.494 45 L N 2.183 123.652 121.223 0.409 0.000 2.386 45 L HA 0.726 5.066 4.340 0.001 0.000 0.271 45 L C -0.273 176.865 176.870 0.446 0.000 0.993 45 L CA -0.587 54.492 54.840 0.398 0.000 0.819 45 L CB 2.254 44.494 42.059 0.302 0.000 1.294 45 L HN 0.776 nan 8.230 nan 0.000 0.414 46 S N 1.911 117.862 115.700 0.420 0.000 2.548 46 S HA 0.826 5.297 4.470 0.001 0.000 0.276 46 S C -1.906 172.949 174.600 0.425 0.000 1.129 46 S CA -0.462 57.893 58.200 0.259 0.000 0.931 46 S CB 1.339 64.606 63.200 0.110 0.000 1.068 46 S HN 0.581 nan 8.310 nan 0.000 0.480 47 W N 2.488 123.835 121.300 0.079 0.000 3.059 47 W HA 0.671 5.331 4.660 0.001 0.000 0.329 47 W C -1.761 174.802 176.519 0.073 0.000 1.246 47 W CA -0.980 56.413 57.345 0.081 0.000 1.190 47 W CB 0.378 29.912 29.460 0.123 0.000 1.423 47 W HN 0.582 nan 8.180 nan 0.000 0.571 48 K N 2.031 122.527 120.400 0.160 0.000 2.276 48 K HA 0.313 4.633 4.320 0.001 0.000 0.285 48 K C -1.176 175.516 176.600 0.154 0.000 1.062 48 K CA -0.058 56.260 56.287 0.052 0.000 0.918 48 K CB 0.823 33.356 32.500 0.055 0.000 1.055 48 K HN 0.438 nan 8.250 nan 0.000 0.477 49 D N 3.779 124.215 120.400 0.060 0.000 2.440 49 D HA 0.231 4.871 4.640 0.001 0.000 0.252 49 D C 0.340 176.662 176.300 0.036 0.000 1.180 49 D CA -0.349 53.717 54.000 0.109 0.000 0.894 49 D CB 0.757 41.689 40.800 0.220 0.000 1.111 49 D HN 0.570 nan 8.370 nan 0.000 0.544 50 R N 1.900 122.411 120.500 0.019 0.000 2.120 50 R HA 0.003 4.344 4.340 0.001 0.000 0.234 50 R C 1.704 178.016 176.300 0.020 0.000 1.123 50 R CA 0.869 56.973 56.100 0.007 0.000 0.975 50 R CB 0.210 30.508 30.300 -0.005 0.000 0.866 50 R HN 0.375 nan 8.270 nan 0.000 0.446 51 R N 0.083 120.594 120.500 0.019 0.000 2.332 51 R HA -0.149 4.191 4.340 0.001 0.000 0.239 51 R C 1.429 177.765 176.300 0.060 0.000 1.160 51 R CA 0.911 57.029 56.100 0.030 0.000 1.020 51 R CB -0.115 30.195 30.300 0.016 0.000 0.859 51 R HN 0.280 nan 8.270 nan 0.000 0.478 52 L N -0.687 120.577 121.223 0.069 0.000 2.731 52 L HA 0.265 4.605 4.340 0.001 0.000 0.240 52 L C 0.944 177.945 176.870 0.218 0.000 1.120 52 L CA -0.513 54.399 54.840 0.121 0.000 0.913 52 L CB 0.158 42.249 42.059 0.053 0.000 1.213 52 L HN 0.067 nan 8.230 nan 0.000 0.515 53 A N 1.151 124.048 122.820 0.128 0.000 2.433 53 A HA 0.361 4.681 4.320 0.001 0.000 0.250 53 A C -0.236 177.488 177.584 0.233 0.000 1.113 53 A CA 0.453 52.527 52.037 0.062 0.000 0.794 53 A CB 0.030 19.000 19.000 -0.050 0.000 1.067 53 A HN 0.297 nan 8.150 nan 0.000 0.510 54 F N -3.101 116.862 119.950 0.022 0.000 2.858 54 F HA 0.463 4.990 4.527 0.000 0.000 0.319 54 F C -0.945 174.862 175.800 0.012 0.000 1.166 54 F CA -1.282 56.730 58.000 0.020 0.000 0.899 54 F CB 0.788 39.804 39.000 0.027 0.000 1.332 54 F HN 0.444 nan 8.300 nan 0.000 0.461 55 D N 3.041 123.578 120.400 0.229 0.000 2.343 55 D HA 0.265 4.905 4.640 0.001 0.000 0.255 55 D C -1.663 174.743 176.300 0.176 0.000 1.187 55 D CA -1.973 52.097 54.000 0.116 0.000 0.875 55 D CB 1.764 42.624 40.800 0.101 0.000 1.136 55 D HN 0.280 nan 8.370 nan 0.000 0.469 56 P HA -0.173 nan 4.420 nan 0.000 0.214 56 P C 1.645 178.998 177.300 0.088 0.000 1.162 56 P CA 1.022 64.167 63.100 0.076 0.000 0.879 56 P CB 0.026 31.723 31.700 -0.006 0.000 0.786 57 V N -0.607 119.338 119.914 0.052 0.000 2.270 57 V HA -0.108 4.012 4.120 0.001 0.000 0.245 57 V C 2.521 178.643 176.094 0.047 0.000 1.043 57 V CA 1.653 63.977 62.300 0.041 0.000 1.014 57 V CB -1.206 30.632 31.823 0.024 0.000 0.645 57 V HN -0.135 nan 8.190 nan 0.000 0.447 58 R N 0.606 121.139 120.500 0.054 0.000 2.127 58 R HA -0.071 4.270 4.340 0.001 0.000 0.238 58 R C 2.433 178.765 176.300 0.053 0.000 1.134 58 R CA 1.858 57.988 56.100 0.050 0.000 0.975 58 R CB -0.813 29.520 30.300 0.055 0.000 0.865 58 R HN 0.723 nan 8.270 nan 0.000 0.447 59 S N -1.509 114.241 115.700 0.083 0.000 2.439 59 S HA 0.090 4.560 4.470 0.001 0.000 0.224 59 S C 1.388 176.003 174.600 0.024 0.000 1.029 59 S CA 0.692 58.924 58.200 0.055 0.000 0.946 59 S CB 0.387 63.654 63.200 0.113 0.000 0.797 59 S HN 0.553 nan 8.310 nan 0.000 0.504 60 G N 1.517 110.345 108.800 0.047 0.000 2.175 60 G HA2 -0.266 3.694 3.960 0.001 0.000 0.265 60 G HA3 -0.266 3.694 3.960 0.001 0.000 0.265 60 G C 0.175 175.086 174.900 0.018 0.000 0.979 60 G CA 0.511 45.627 45.100 0.027 0.000 0.663 60 G HN 1.034 nan 8.290 nan 0.000 0.533 61 V N -3.350 116.579 119.914 0.024 0.000 2.495 61 V HA 0.769 4.890 4.120 0.001 0.000 0.298 61 V C 1.216 177.371 176.094 0.102 0.000 1.031 61 V CA -0.893 61.415 62.300 0.013 0.000 0.871 61 V CB 1.560 33.340 31.823 -0.070 0.000 0.988 61 V HN 0.080 nan 8.190 nan 0.000 0.432 62 R N 2.767 123.319 120.500 0.086 0.000 2.148 62 R HA 0.241 4.581 4.340 0.001 0.000 0.227 62 R C 0.299 176.712 176.300 0.189 0.000 1.103 62 R CA 1.125 57.295 56.100 0.116 0.000 0.983 62 R CB -0.235 30.100 30.300 0.058 0.000 0.874 62 R HN 0.739 nan 8.270 nan 0.000 0.451 63 V N -1.879 118.135 119.914 0.167 0.000 3.230 63 V HA 0.415 4.535 4.120 0.001 0.000 0.302 63 V C -1.328 174.795 176.094 0.047 0.000 1.421 63 V CA -1.271 61.139 62.300 0.184 0.000 1.065 63 V CB 2.571 34.447 31.823 0.088 0.000 1.097 63 V HN -0.087 nan 8.190 nan 0.000 0.460 64 K N -0.229 120.187 120.400 0.026 0.000 2.557 64 K HA 0.691 5.012 4.320 0.001 0.000 0.261 64 K C -1.579 174.983 176.600 -0.063 0.000 0.932 64 K CA -0.317 55.899 56.287 -0.118 0.000 0.829 64 K CB 2.397 34.729 32.500 -0.280 0.000 1.358 64 K HN 0.914 nan 8.250 nan 0.000 0.430 65 T N 2.274 116.726 114.554 -0.169 0.000 2.807 65 T HA 0.510 4.860 4.350 0.001 0.000 0.279 65 T C -1.151 173.448 174.700 -0.168 0.000 0.993 65 T CA -0.540 61.514 62.100 -0.077 0.000 0.970 65 T CB 0.436 69.266 68.868 -0.064 0.000 0.950 65 T HN 0.292 nan 8.240 nan 0.000 0.441 66 Y N 0.382 120.691 120.300 0.014 0.000 2.621 66 Y HA 0.488 5.038 4.550 0.000 0.000 0.334 66 Y C 0.637 176.562 175.900 0.043 0.000 1.074 66 Y CA -1.281 56.839 58.100 0.033 0.000 1.149 66 Y CB 1.255 39.752 38.460 0.062 0.000 1.302 66 Y HN 0.436 nan 8.280 nan 0.000 0.501 67 E N 2.263 122.604 120.200 0.234 0.000 2.249 67 E HA 0.197 4.548 4.350 0.001 0.000 0.280 67 E C -1.868 174.838 176.600 0.176 0.000 1.016 67 E CA -1.862 54.632 56.400 0.156 0.000 0.830 67 E CB 1.239 31.005 29.700 0.110 0.000 1.081 67 E HN 0.365 nan 8.360 nan 0.000 0.395 68 P HA -0.276 nan 4.420 nan 0.000 0.222 68 P C 0.996 178.369 177.300 0.122 0.000 1.159 68 P CA 1.722 64.918 63.100 0.160 0.000 0.920 68 P CB 0.244 32.029 31.700 0.141 0.000 0.793 69 E N -0.643 119.618 120.200 0.101 0.000 2.418 69 E HA -0.035 4.315 4.350 0.001 0.000 0.197 69 E C 1.787 178.444 176.600 0.095 0.000 1.026 69 E CA 1.213 57.661 56.400 0.080 0.000 0.862 69 E CB -1.042 28.697 29.700 0.065 0.000 0.799 69 E HN 0.233 nan 8.360 nan 0.000 0.518 70 A N 1.825 124.722 122.820 0.128 0.000 2.067 70 A HA 0.195 4.515 4.320 0.001 0.000 0.217 70 A C 1.584 179.227 177.584 0.100 0.000 1.156 70 A CA 0.672 52.799 52.037 0.149 0.000 0.683 70 A CB -0.443 18.708 19.000 0.252 0.000 0.808 70 A HN 0.422 nan 8.150 nan 0.000 0.455 71 I N -7.416 113.196 120.570 0.071 0.000 3.042 71 I HA 0.643 4.813 4.170 0.001 0.000 0.310 71 I C -0.529 175.695 176.117 0.178 0.000 1.117 71 I CA -1.468 59.867 61.300 0.057 0.000 1.003 71 I CB 1.288 39.229 38.000 -0.098 0.000 1.228 71 I HN 0.173 nan 8.210 nan 0.000 0.443 72 W N 4.801 126.122 121.300 0.036 0.000 2.303 72 W HA 0.605 5.265 4.660 0.000 0.000 0.318 72 W C -1.237 175.303 176.519 0.036 0.000 1.362 72 W CA 0.013 57.367 57.345 0.016 0.000 1.234 72 W CB 0.558 30.013 29.460 -0.008 0.000 1.248 72 W HN 0.345 nan 8.180 nan 0.000 0.546 73 I N 9.355 129.505 120.570 -0.699 0.000 2.465 73 I HA 0.299 4.470 4.170 0.001 0.000 0.291 73 I C -1.702 173.367 176.117 -1.747 0.000 1.014 73 I CA -2.440 58.272 61.300 -0.980 0.000 1.093 73 I CB 1.973 39.678 38.000 -0.491 0.000 1.267 73 I HN 0.252 nan 8.210 nan 0.000 0.431 74 P HA 0.129 nan 4.420 nan 0.000 0.275 74 P C -0.891 175.891 177.300 -0.863 0.000 1.227 74 P CA -0.330 61.875 63.100 -1.491 0.000 0.781 74 P CB 0.552 31.589 31.700 -1.106 0.000 0.906 75 E N 2.458 122.297 120.200 -0.601 0.000 1.791 75 E HA 0.128 4.478 4.350 0.001 0.000 0.263 75 E C -0.003 176.397 176.600 -0.334 0.000 1.213 75 E CA -0.240 55.922 56.400 -0.397 0.000 0.991 75 E CB -0.154 29.383 29.700 -0.272 0.000 1.068 75 E HN 0.281 nan 8.360 nan 0.000 0.417 76 I N 3.266 123.617 120.570 -0.365 0.000 2.395 76 I HA 0.248 4.419 4.170 0.001 0.000 0.289 76 I C 0.653 176.566 176.117 -0.340 0.000 1.023 76 I CA -0.097 61.003 61.300 -0.334 0.000 1.350 76 I CB 0.772 38.554 38.000 -0.363 0.000 1.409 76 I HN 0.347 nan 8.210 nan 0.000 0.507 77 R N 4.418 124.729 120.500 -0.315 0.000 2.888 77 R HA 0.590 4.930 4.340 0.001 0.000 0.266 77 R C -1.290 174.801 176.300 -0.347 0.000 1.020 77 R CA -0.778 55.154 56.100 -0.279 0.000 0.963 77 R CB 1.822 32.048 30.300 -0.122 0.000 1.197 77 R HN 0.179 nan 8.270 nan 0.000 0.481 78 F N 0.347 120.254 119.950 -0.072 0.000 2.394 78 F HA 0.155 4.682 4.527 0.000 0.000 0.340 78 F C 1.458 177.275 175.800 0.027 0.000 1.105 78 F CA -0.475 57.510 58.000 -0.025 0.000 1.124 78 F CB 1.115 40.073 39.000 -0.070 0.000 1.145 78 F HN 0.217 nan 8.300 nan 0.000 0.505 79 V N 1.838 121.908 119.914 0.259 0.000 2.231 79 V HA -0.237 3.883 4.120 0.001 0.000 0.240 79 V C 1.555 177.752 176.094 0.172 0.000 1.039 79 V CA 1.545 63.953 62.300 0.180 0.000 0.998 79 V CB -0.407 31.503 31.823 0.146 0.000 0.639 79 V HN 0.818 nan 8.190 nan 0.000 0.451 80 N N 2.071 120.914 118.700 0.239 0.000 2.878 80 N HA 0.062 4.802 4.740 0.001 0.000 0.282 80 N C -0.253 175.290 175.510 0.055 0.000 1.284 80 N CA 0.163 53.309 53.050 0.160 0.000 1.053 80 N CB -0.155 38.475 38.487 0.237 0.000 1.382 80 N HN 0.478 nan 8.380 nan 0.000 0.529 81 V N -3.450 116.488 119.914 0.039 0.000 2.975 81 V HA 0.378 4.498 4.120 0.001 0.000 0.318 81 V C 1.116 177.196 176.094 -0.023 0.000 1.077 81 V CA -0.857 61.420 62.300 -0.038 0.000 1.000 81 V CB 1.782 33.579 31.823 -0.042 0.000 1.066 81 V HN 0.025 nan 8.190 nan 0.000 0.452 82 E N 1.422 121.591 120.200 -0.052 0.000 2.021 82 E HA 0.021 4.371 4.350 0.001 0.000 0.189 82 E C -0.134 176.457 176.600 -0.015 0.000 0.980 82 E CA 1.253 57.633 56.400 -0.033 0.000 0.803 82 E CB 0.082 29.752 29.700 -0.049 0.000 0.766 82 E HN 0.841 nan 8.360 nan 0.000 0.449 83 N N -0.686 118.004 118.700 -0.017 0.000 2.312 83 N HA 0.378 5.118 4.740 0.001 0.000 0.296 83 N C -1.230 174.288 175.510 0.015 0.000 1.193 83 N CA -0.380 52.671 53.050 0.001 0.000 0.773 83 N CB 1.618 40.105 38.487 -0.000 0.000 1.435 83 N HN 0.099 nan 8.380 nan 0.000 0.484 84 A N 1.128 123.964 122.820 0.028 0.000 2.600 84 A HA -0.046 4.274 4.320 0.001 0.000 0.244 84 A C 0.551 178.169 177.584 0.056 0.000 1.016 84 A CA 0.254 52.319 52.037 0.047 0.000 0.778 84 A CB -0.412 18.608 19.000 0.034 0.000 0.920 84 A HN 0.775 nan 8.150 nan 0.000 0.513 85 R N 2.318 122.872 120.500 0.090 0.000 2.758 85 R HA 0.085 4.425 4.340 0.001 0.000 0.263 85 R C -1.036 175.344 176.300 0.133 0.000 1.010 85 R CA -0.034 56.136 56.100 0.118 0.000 1.114 85 R CB 0.324 30.721 30.300 0.162 0.000 0.985 85 R HN 0.543 nan 8.270 nan 0.000 0.439 86 D N 1.115 121.607 120.400 0.153 0.000 2.316 86 D HA 0.364 5.005 4.640 0.001 0.000 0.245 86 D C -0.958 175.459 176.300 0.194 0.000 1.171 86 D CA 0.202 54.285 54.000 0.138 0.000 0.856 86 D CB 1.483 42.345 40.800 0.104 0.000 1.090 86 D HN 0.660 nan 8.370 nan 0.000 0.476 87 A N 3.361 126.283 122.820 0.170 0.000 2.374 87 A HA 0.493 4.813 4.320 0.001 0.000 0.305 87 A C -0.963 176.713 177.584 0.153 0.000 1.053 87 A CA -0.864 51.298 52.037 0.208 0.000 0.726 87 A CB 1.217 20.354 19.000 0.228 0.000 1.229 87 A HN 0.315 nan 8.150 nan 0.000 0.431 88 D N 1.570 122.059 120.400 0.148 0.000 2.217 88 D HA 0.397 5.037 4.640 0.001 0.000 0.243 88 D C -0.212 176.146 176.300 0.097 0.000 1.054 88 D CA -0.158 53.906 54.000 0.106 0.000 0.838 88 D CB 2.026 42.878 40.800 0.087 0.000 1.162 88 D HN 0.197 nan 8.370 nan 0.000 0.472 89 V N 2.795 122.745 119.914 0.060 0.000 2.521 89 V HA -0.020 4.100 4.120 0.001 0.000 0.286 89 V C 1.442 177.511 176.094 -0.041 0.000 1.034 89 V CA 0.029 62.307 62.300 -0.036 0.000 1.045 89 V CB 1.431 33.247 31.823 -0.012 0.000 0.974 89 V HN 0.422 nan 8.190 nan 0.000 0.480 90 V N 3.579 123.439 119.914 -0.091 0.000 2.599 90 V HA 0.127 4.247 4.120 0.001 0.000 0.245 90 V C 0.452 176.494 176.094 -0.087 0.000 1.046 90 V CA 1.447 63.716 62.300 -0.052 0.000 1.065 90 V CB 0.014 31.814 31.823 -0.039 0.000 0.703 90 V HN 1.099 nan 8.190 nan 0.000 0.464 91 D N -1.856 118.453 120.400 -0.151 0.000 2.738 91 D HA 0.310 4.950 4.640 0.001 0.000 0.229 91 D C -1.520 174.709 176.300 -0.120 0.000 1.200 91 D CA -0.386 53.548 54.000 -0.110 0.000 0.746 91 D CB 1.030 41.768 40.800 -0.104 0.000 1.597 91 D HN 0.045 nan 8.370 nan 0.000 0.471 92 I N 2.348 122.907 120.570 -0.019 0.000 2.468 92 I HA 0.397 4.567 4.170 0.001 0.000 0.285 92 I C -0.624 175.540 176.117 0.079 0.000 1.039 92 I CA -0.640 60.693 61.300 0.054 0.000 1.074 92 I CB 1.937 40.033 38.000 0.161 0.000 1.228 92 I HN 0.228 nan 8.210 nan 0.000 0.436 93 S N 4.980 120.706 115.700 0.043 0.000 2.473 93 S HA 0.652 5.122 4.470 0.001 0.000 0.307 93 S C -0.425 174.211 174.600 0.060 0.000 1.094 93 S CA -0.565 57.667 58.200 0.053 0.000 1.070 93 S CB 2.162 65.369 63.200 0.012 0.000 1.019 93 S HN 0.281 nan 8.310 nan 0.000 0.480 94 V N 3.401 123.404 119.914 0.149 0.000 2.487 94 V HA 0.596 4.717 4.120 0.001 0.000 0.298 94 V C 0.292 176.538 176.094 0.253 0.000 1.028 94 V CA -0.747 61.655 62.300 0.171 0.000 0.860 94 V CB 1.603 33.611 31.823 0.309 0.000 0.991 94 V HN 0.955 nan 8.190 nan 0.000 0.427 95 S N 4.852 120.638 115.700 0.142 0.000 2.758 95 S HA 0.585 5.055 4.470 0.001 0.000 0.292 95 S C -1.993 172.490 174.600 -0.194 0.000 1.131 95 S CA -1.516 56.750 58.200 0.111 0.000 0.997 95 S CB 1.805 65.007 63.200 0.004 0.000 1.111 95 S HN 0.435 nan 8.310 nan 0.000 0.552 96 P HA -0.110 nan 4.420 nan 0.000 0.215 96 P C 0.936 177.793 177.300 -0.737 0.000 1.153 96 P CA 1.424 63.699 63.100 -1.376 0.000 0.853 96 P CB -0.243 31.035 31.700 -0.703 0.000 0.788 97 D N -0.975 119.205 120.400 -0.367 0.000 2.371 97 D HA -0.017 4.624 4.640 0.001 0.000 0.234 97 D C 1.115 177.323 176.300 -0.154 0.000 1.049 97 D CA 0.855 54.724 54.000 -0.217 0.000 0.907 97 D CB -1.001 39.716 40.800 -0.138 0.000 0.891 97 D HN 0.253 nan 8.370 nan 0.000 0.531 98 G N 0.106 108.814 108.800 -0.154 0.000 2.160 98 G HA2 -0.246 3.714 3.960 0.001 0.000 0.244 98 G HA3 -0.246 3.714 3.960 0.001 0.000 0.244 98 G C 0.173 175.020 174.900 -0.088 0.000 1.022 98 G CA 0.282 45.351 45.100 -0.053 0.000 0.741 98 G HN 0.428 nan 8.290 nan 0.000 0.508 99 T N 0.619 115.107 114.554 -0.109 0.000 2.794 99 T HA 0.487 4.837 4.350 0.001 0.000 0.296 99 T C 0.622 175.187 174.700 -0.226 0.000 0.949 99 T CA -0.149 61.855 62.100 -0.160 0.000 1.101 99 T CB 1.892 70.695 68.868 -0.108 0.000 0.905 99 T HN 0.399 nan 8.240 nan 0.000 0.516 100 V N 5.044 124.673 119.914 -0.476 0.000 2.472 100 V HA 0.356 4.476 4.120 0.001 0.000 0.290 100 V C 0.125 175.915 176.094 -0.506 0.000 1.037 100 V CA -0.717 61.228 62.300 -0.592 0.000 0.908 100 V CB 1.566 32.696 31.823 -1.156 0.000 0.985 100 V HN 0.784 nan 8.190 nan 0.000 0.454 101 Q N 3.429 123.084 119.800 -0.243 0.000 2.357 101 Q HA 0.408 4.749 4.340 0.001 0.000 0.266 101 Q C -1.604 174.407 176.000 0.018 0.000 1.021 101 Q CA -0.516 55.234 55.803 -0.089 0.000 0.784 101 Q CB 2.461 31.171 28.738 -0.048 0.000 1.243 101 Q HN 0.781 nan 8.270 nan 0.000 0.465 102 Y N 3.224 123.519 120.300 -0.008 0.000 2.409 102 Y HA 0.621 5.171 4.550 0.000 0.000 0.339 102 Y C -1.734 174.215 175.900 0.082 0.000 1.033 102 Y CA -1.126 57.030 58.100 0.093 0.000 1.094 102 Y CB 1.070 39.703 38.460 0.289 0.000 1.210 102 Y HN 0.558 nan 8.280 nan 0.000 0.456 103 L N 6.639 127.565 121.223 -0.496 0.000 2.476 103 L HA 0.438 4.778 4.340 0.001 0.000 0.269 103 L C -1.480 175.140 176.870 -0.417 0.000 0.965 103 L CA -0.362 54.286 54.840 -0.319 0.000 0.845 103 L CB 1.785 43.682 42.059 -0.271 0.000 1.259 103 L HN 0.810 nan 8.230 nan 0.000 0.403 104 E N 4.143 124.287 120.200 -0.093 0.000 2.277 104 E HA 0.592 4.943 4.350 0.001 0.000 0.266 104 E C -1.173 175.665 176.600 0.396 0.000 0.901 104 E CA -1.104 55.360 56.400 0.107 0.000 0.782 104 E CB 2.160 31.998 29.700 0.230 0.000 1.228 104 E HN 0.536 nan 8.360 nan 0.000 0.424 105 R N 2.319 123.033 120.500 0.356 0.000 2.338 105 R HA 0.437 4.777 4.340 0.001 0.000 0.317 105 R C -1.282 175.164 176.300 0.243 0.000 0.968 105 R CA -0.548 55.730 56.100 0.297 0.000 0.849 105 R CB 0.677 31.084 30.300 0.178 0.000 1.128 105 R HN 0.598 nan 8.270 nan 0.000 0.448 106 F N 0.460 120.474 119.950 0.106 0.000 2.603 106 F HA 0.687 5.215 4.527 0.001 0.000 0.317 106 F C -1.161 174.652 175.800 0.022 0.000 1.066 106 F CA -0.960 57.093 58.000 0.087 0.000 0.941 106 F CB 1.753 40.845 39.000 0.154 0.000 1.291 106 F HN 0.391 nan 8.300 nan 0.000 0.472 107 S N 1.322 117.057 115.700 0.058 0.000 2.542 107 S HA 0.995 5.465 4.470 0.001 0.000 0.293 107 S C -0.948 173.721 174.600 0.115 0.000 1.089 107 S CA -0.304 57.866 58.200 -0.049 0.000 0.961 107 S CB 1.515 64.708 63.200 -0.012 0.000 1.062 107 S HN 1.711 nan 8.310 nan 0.000 0.483 108 A N 1.444 124.256 122.820 -0.014 0.000 2.609 108 A HA 0.825 5.145 4.320 0.001 0.000 0.291 108 A C -1.059 176.376 177.584 -0.250 0.000 1.096 108 A CA -0.996 50.985 52.037 -0.094 0.000 0.684 108 A CB 1.454 20.370 19.000 -0.141 0.000 1.282 108 A HN 0.924 nan 8.150 nan 0.000 0.412 109 R N 0.957 121.309 120.500 -0.246 0.000 2.265 109 R HA 0.619 4.959 4.340 0.001 0.000 0.328 109 R C -1.583 174.501 176.300 -0.360 0.000 0.969 109 R CA -0.237 55.670 56.100 -0.320 0.000 0.832 109 R CB 1.050 31.227 30.300 -0.205 0.000 1.139 109 R HN 0.527 nan 8.270 nan 0.000 0.457 110 V N 5.519 125.084 119.914 -0.581 0.000 2.483 110 V HA 0.342 4.462 4.120 0.001 0.000 0.295 110 V C -0.177 175.703 176.094 -0.357 0.000 1.035 110 V CA -1.014 60.952 62.300 -0.557 0.000 0.896 110 V CB 1.693 32.908 31.823 -1.014 0.000 0.986 110 V HN 0.617 nan 8.190 nan 0.000 0.447 111 L N 3.458 124.603 121.223 -0.131 0.000 2.276 111 L HA 0.632 4.973 4.340 0.001 0.000 0.286 111 L C 0.108 177.029 176.870 0.085 0.000 1.061 111 L CA 0.679 55.514 54.840 -0.009 0.000 0.807 111 L CB 1.255 43.328 42.059 0.024 0.000 1.177 111 L HN 0.827 nan 8.230 nan 0.000 0.429 112 S N 5.918 121.701 115.700 0.138 0.000 2.616 112 S HA 0.462 4.932 4.470 0.001 0.000 0.276 112 S C -2.690 172.005 174.600 0.159 0.000 1.159 112 S CA -0.685 57.633 58.200 0.198 0.000 1.000 112 S CB 1.810 65.192 63.200 0.303 0.000 1.117 112 S HN 0.409 nan 8.310 nan 0.000 0.464 113 P HA 0.273 nan 4.420 nan 0.000 0.268 113 P C -1.001 176.344 177.300 0.074 0.000 1.205 113 P CA -0.295 62.880 63.100 0.126 0.000 0.771 113 P CB 0.456 32.226 31.700 0.117 0.000 0.858 114 L N 1.831 123.071 121.223 0.028 0.000 2.334 114 L HA 0.455 4.795 4.340 0.001 0.000 0.273 114 L C 0.538 177.292 176.870 -0.192 0.000 1.013 114 L CA -0.816 53.904 54.840 -0.200 0.000 0.816 114 L CB 1.343 43.075 42.059 -0.546 0.000 1.278 114 L HN 0.256 nan 8.230 nan 0.000 0.431 115 D N 1.035 121.311 120.400 -0.206 0.000 2.428 115 D HA 0.215 4.855 4.640 0.001 0.000 0.221 115 D C 0.165 176.427 176.300 -0.063 0.000 1.123 115 D CA -0.199 53.753 54.000 -0.080 0.000 0.869 115 D CB 0.648 41.398 40.800 -0.083 0.000 1.032 115 D HN 0.274 nan 8.370 nan 0.000 0.506 116 F N 2.029 122.195 119.950 0.361 0.000 2.811 116 F HA 0.199 4.726 4.527 0.000 0.000 0.301 116 F C 2.296 178.349 175.800 0.421 0.000 1.151 116 F CA -0.147 58.079 58.000 0.376 0.000 1.412 116 F CB 0.053 39.214 39.000 0.267 0.000 1.113 116 F HN 0.260 nan 8.300 nan 0.000 0.579 117 R N 0.436 121.190 120.500 0.423 0.000 2.133 117 R HA -0.164 4.176 4.340 0.001 0.000 0.247 117 R C 1.421 177.957 176.300 0.394 0.000 1.151 117 R CA 1.523 57.822 56.100 0.332 0.000 0.971 117 R CB -0.144 30.127 30.300 -0.048 0.000 0.866 117 R HN 0.230 nan 8.270 nan 0.000 0.447 118 R N -1.068 119.599 120.500 0.279 0.000 2.507 118 R HA 0.069 4.409 4.340 0.001 0.000 0.298 118 R C -0.628 175.927 176.300 0.424 0.000 0.999 118 R CA -0.385 55.859 56.100 0.240 0.000 1.082 118 R CB 0.373 30.740 30.300 0.112 0.000 1.246 118 R HN 0.139 nan 8.270 nan 0.000 0.553 119 Y N 3.407 123.877 120.300 0.282 0.000 2.712 119 Y HA 0.006 4.557 4.550 0.001 0.000 0.333 119 Y C -1.690 174.249 175.900 0.065 0.000 1.225 119 Y CA -1.449 56.741 58.100 0.150 0.000 1.499 119 Y CB 0.832 39.439 38.460 0.245 0.000 1.288 119 Y HN -0.003 nan 8.280 nan 0.000 0.575 120 P HA 0.106 nan 4.420 nan 0.000 0.254 120 P C -0.731 176.017 177.300 -0.920 0.000 1.620 120 P CA 0.285 62.522 63.100 -1.440 0.000 1.050 120 P CB -0.459 29.824 31.700 -2.362 0.000 1.539 121 F N 1.218 121.108 119.950 -0.100 0.000 2.916 121 F HA 0.180 4.707 4.527 0.001 0.000 0.294 121 F C 0.951 176.805 175.800 0.089 0.000 1.189 121 F CA -0.720 57.251 58.000 -0.048 0.000 1.369 121 F CB -0.116 38.804 39.000 -0.134 0.000 0.961 121 F HN -0.043 nan 8.300 nan 0.000 0.508 122 D N -1.050 119.446 120.400 0.161 0.000 2.326 122 D HA 0.505 5.145 4.640 0.001 0.000 0.251 122 D C -0.346 176.082 176.300 0.212 0.000 1.023 122 D CA -0.497 53.625 54.000 0.204 0.000 0.966 122 D CB 1.929 42.854 40.800 0.208 0.000 1.156 122 D HN -0.076 nan 8.370 nan 0.000 0.494 123 S N -0.297 115.520 115.700 0.196 0.000 2.634 123 S HA 0.517 4.988 4.470 0.001 0.000 0.296 123 S C -0.719 173.961 174.600 0.133 0.000 1.104 123 S CA -0.830 57.491 58.200 0.203 0.000 0.920 123 S CB 2.059 65.341 63.200 0.136 0.000 1.111 123 S HN 0.394 nan 8.310 nan 0.000 0.493 124 Q N 0.778 120.621 119.800 0.073 0.000 2.421 124 Q HA 0.498 4.838 4.340 0.001 0.000 0.280 124 Q C -1.339 174.601 176.000 -0.100 0.000 1.085 124 Q CA -0.577 55.197 55.803 -0.048 0.000 0.807 124 Q CB 2.055 30.690 28.738 -0.173 0.000 1.405 124 Q HN 0.633 nan 8.270 nan 0.000 0.419 125 T N 1.879 116.366 114.554 -0.111 0.000 2.874 125 T HA 0.482 4.832 4.350 0.001 0.000 0.321 125 T C 0.395 174.913 174.700 -0.303 0.000 1.075 125 T CA -0.444 61.531 62.100 -0.209 0.000 0.966 125 T CB 0.064 68.814 68.868 -0.197 0.000 1.001 125 T HN 0.233 nan 8.240 nan 0.000 0.476 126 L N 4.040 125.057 121.223 -0.343 0.000 2.439 126 L HA 0.367 4.707 4.340 0.001 0.000 0.269 126 L C 0.699 177.375 176.870 -0.323 0.000 1.179 126 L CA -0.497 54.176 54.840 -0.277 0.000 0.828 126 L CB 0.290 42.014 42.059 -0.558 0.000 1.106 126 L HN 0.537 nan 8.230 nan 0.000 0.467 127 H N 3.310 122.386 119.070 0.009 0.000 2.524 127 H HA 0.551 5.107 4.556 0.001 0.000 0.353 127 H C -0.705 174.578 175.328 -0.075 0.000 1.136 127 H CA -0.609 55.346 56.048 -0.154 0.000 1.193 127 H CB 2.623 32.079 29.762 -0.511 0.000 1.558 127 H HN 0.399 nan 8.280 nan 0.000 0.515 128 I N 3.192 123.800 120.570 0.063 0.000 2.410 128 I HA 0.140 4.310 4.170 0.001 0.000 0.286 128 I C -1.045 175.148 176.117 0.127 0.000 1.009 128 I CA -0.714 60.675 61.300 0.149 0.000 1.111 128 I CB 1.118 39.284 38.000 0.277 0.000 1.262 128 I HN 0.373 nan 8.210 nan 0.000 0.443 129 Y N 6.283 126.794 120.300 0.352 0.000 2.385 129 Y HA 0.424 4.974 4.550 0.001 0.000 0.341 129 Y C 0.169 176.207 175.900 0.230 0.000 0.965 129 Y CA -0.560 57.711 58.100 0.284 0.000 1.180 129 Y CB 0.941 39.513 38.460 0.187 0.000 1.139 129 Y HN 0.320 nan 8.280 nan 0.000 0.502 130 L N 5.216 126.627 121.223 0.313 0.000 2.371 130 L HA 0.477 4.817 4.340 0.001 0.000 0.272 130 L C -0.236 176.673 176.870 0.065 0.000 1.124 130 L CA -0.415 54.446 54.840 0.034 0.000 0.816 130 L CB 1.407 43.482 42.059 0.027 0.000 1.129 130 L HN 0.649 nan 8.230 nan 0.000 0.448 131 I N 2.132 122.671 120.570 -0.053 0.000 2.913 131 I HA 0.555 4.725 4.170 0.001 0.000 0.302 131 I C -1.551 174.505 176.117 -0.100 0.000 1.246 131 I CA -0.547 60.738 61.300 -0.025 0.000 1.010 131 I CB 2.693 40.709 38.000 0.027 0.000 1.259 131 I HN 0.297 nan 8.210 nan 0.000 0.434 132 V N 6.494 126.351 119.914 -0.096 0.000 2.971 132 V HA 0.617 4.737 4.120 0.001 0.000 0.309 132 V C -1.193 174.826 176.094 -0.124 0.000 1.130 132 V CA -0.538 61.688 62.300 -0.125 0.000 0.964 132 V CB 2.261 34.004 31.823 -0.133 0.000 1.029 132 V HN 0.842 nan 8.190 nan 0.000 0.427 133 R N 3.812 124.242 120.500 -0.118 0.000 2.460 133 R HA 0.672 5.013 4.340 0.001 0.000 0.303 133 R C -0.437 175.813 176.300 -0.083 0.000 0.968 133 R CA -0.330 55.701 56.100 -0.116 0.000 0.889 133 R CB 1.769 32.008 30.300 -0.102 0.000 1.123 133 R HN 0.749 nan 8.270 nan 0.000 0.455 134 S N 2.251 117.900 115.700 -0.086 0.000 2.585 134 S HA 0.192 4.663 4.470 0.001 0.000 0.273 134 S C 0.443 175.022 174.600 -0.036 0.000 1.339 134 S CA -0.655 57.512 58.200 -0.055 0.000 1.028 134 S CB 1.187 64.348 63.200 -0.066 0.000 0.906 134 S HN 0.499 nan 8.310 nan 0.000 0.528 135 V N 0.133 120.038 119.914 -0.015 0.000 3.463 135 V HA 0.451 4.572 4.120 0.001 0.000 0.302 135 V C 0.980 177.058 176.094 -0.028 0.000 1.097 135 V CA -0.443 61.853 62.300 -0.008 0.000 1.003 135 V CB 0.461 32.299 31.823 0.025 0.000 1.229 135 V HN 0.787 nan 8.190 nan 0.000 0.444 136 D N 0.248 120.632 120.400 -0.026 0.000 2.149 136 D HA -0.107 4.533 4.640 0.001 0.000 0.201 136 D C 1.825 178.099 176.300 -0.043 0.000 0.972 136 D CA 1.713 55.694 54.000 -0.032 0.000 0.835 136 D CB -0.028 40.757 40.800 -0.026 0.000 0.966 136 D HN 0.923 nan 8.370 nan 0.000 0.476 137 T N -1.874 112.647 114.554 -0.055 0.000 3.148 137 T HA 0.084 4.434 4.350 0.001 0.000 0.253 137 T C 0.744 175.396 174.700 -0.080 0.000 1.134 137 T CA -0.285 61.773 62.100 -0.069 0.000 1.051 137 T CB -0.199 68.618 68.868 -0.086 0.000 0.959 137 T HN 0.302 nan 8.240 nan 0.000 0.525 138 R N -0.890 119.565 120.500 -0.076 0.000 3.231 138 R HA 0.242 4.582 4.340 0.001 0.000 0.279 138 R C -2.410 173.854 176.300 -0.060 0.000 0.990 138 R CA -0.940 55.116 56.100 -0.073 0.000 0.879 138 R CB 0.079 30.321 30.300 -0.096 0.000 1.289 138 R HN -0.118 nan 8.270 nan 0.000 0.529 139 N N 1.656 120.325 118.700 -0.051 0.000 2.472 139 N HA 0.436 5.176 4.740 0.001 0.000 0.277 139 N C -0.469 175.020 175.510 -0.035 0.000 1.081 139 N CA -0.280 52.743 53.050 -0.045 0.000 0.973 139 N CB 0.891 39.353 38.487 -0.043 0.000 1.105 139 N HN 0.405 nan 8.380 nan 0.000 0.470 140 I N 0.966 121.518 120.570 -0.030 0.000 2.460 140 I HA 0.476 4.646 4.170 0.001 0.000 0.298 140 I C -0.235 175.868 176.117 -0.023 0.000 0.989 140 I CA -1.016 60.276 61.300 -0.012 0.000 1.173 140 I CB 1.703 39.708 38.000 0.008 0.000 1.338 140 I HN -0.052 nan 8.210 nan 0.000 0.456 141 V N 6.422 126.333 119.914 -0.005 0.000 2.841 141 V HA 0.465 4.586 4.120 0.001 0.000 0.310 141 V C -0.246 175.858 176.094 0.017 0.000 1.090 141 V CA -0.536 61.763 62.300 -0.001 0.000 0.930 141 V CB 2.851 34.677 31.823 0.005 0.000 1.014 141 V HN 0.493 nan 8.190 nan 0.000 0.425 142 L N 3.882 125.118 121.223 0.021 0.000 2.360 142 L HA 0.932 5.272 4.340 0.001 0.000 0.271 142 L C 0.158 177.060 176.870 0.053 0.000 1.057 142 L CA -0.321 54.544 54.840 0.041 0.000 0.803 142 L CB 1.759 43.846 42.059 0.047 0.000 1.207 142 L HN 0.781 nan 8.230 nan 0.000 0.445 143 A N 1.776 124.638 122.820 0.070 0.000 2.594 143 A HA 0.741 5.061 4.320 0.001 0.000 0.291 143 A C -1.307 176.324 177.584 0.078 0.000 1.105 143 A CA -0.484 51.589 52.037 0.060 0.000 0.694 143 A CB 1.834 20.867 19.000 0.055 0.000 1.291 143 A HN 0.304 nan 8.150 nan 0.000 0.410 144 V N 2.036 121.977 119.914 0.044 0.000 2.350 144 V HA 0.298 4.418 4.120 0.001 0.000 0.276 144 V C -0.426 175.708 176.094 0.067 0.000 1.028 144 V CA -0.352 61.978 62.300 0.050 0.000 0.860 144 V CB 1.249 33.038 31.823 -0.056 0.000 0.990 144 V HN 0.840 nan 8.190 nan 0.000 0.453 145 D N 4.619 125.083 120.400 0.108 0.000 2.422 145 D HA 0.194 4.834 4.640 0.001 0.000 0.227 145 D C 1.070 177.430 176.300 0.101 0.000 1.190 145 D CA -0.075 53.983 54.000 0.096 0.000 0.905 145 D CB 0.899 41.762 40.800 0.106 0.000 1.034 145 D HN 0.455 nan 8.370 nan 0.000 0.507 146 L N 2.618 123.883 121.223 0.069 0.000 2.189 146 L HA -0.191 4.150 4.340 0.001 0.000 0.214 146 L C 2.031 178.959 176.870 0.097 0.000 1.097 146 L CA 0.997 55.878 54.840 0.068 0.000 0.764 146 L CB -0.228 41.855 42.059 0.039 0.000 0.900 146 L HN 0.384 nan 8.230 nan 0.000 0.436 147 E N 0.380 120.633 120.200 0.089 0.000 2.396 147 E HA -0.192 4.158 4.350 0.001 0.000 0.200 147 E C 1.233 177.906 176.600 0.121 0.000 1.023 147 E CA 1.165 57.618 56.400 0.089 0.000 0.857 147 E CB 0.137 29.877 29.700 0.066 0.000 0.775 147 E HN 0.300 nan 8.360 nan 0.000 0.525 148 K N -1.036 119.460 120.400 0.160 0.000 2.564 148 K HA 0.221 4.541 4.320 0.001 0.000 0.201 148 K C -1.242 175.548 176.600 0.316 0.000 1.086 148 K CA -0.175 56.234 56.287 0.204 0.000 1.062 148 K CB 1.741 34.342 32.500 0.169 0.000 0.849 148 K HN -0.152 nan 8.250 nan 0.000 0.529 149 V N 0.721 120.818 119.914 0.305 0.000 2.435 149 V HA 0.777 4.898 4.120 0.001 0.000 0.290 149 V C 0.481 176.811 176.094 0.393 0.000 1.030 149 V CA -0.477 62.039 62.300 0.361 0.000 0.881 149 V CB 1.375 33.326 31.823 0.215 0.000 0.983 149 V HN 0.456 nan 8.190 nan 0.000 0.445 150 G N 4.271 113.367 108.800 0.494 0.000 2.341 150 G HA2 0.593 4.554 3.960 0.001 0.000 0.299 150 G HA3 0.593 4.554 3.960 0.001 0.000 0.299 150 G C -1.584 173.260 174.900 -0.092 0.000 1.274 150 G CA -0.417 44.890 45.100 0.346 0.000 0.853 150 G HN 0.827 nan 8.290 nan 0.000 0.493 151 K N -0.583 119.567 120.400 -0.416 0.000 2.578 151 K HA 0.477 4.797 4.320 0.001 0.000 0.269 151 K C -1.179 175.161 176.600 -0.434 0.000 0.941 151 K CA -0.789 55.078 56.287 -0.700 0.000 0.847 151 K CB 1.861 34.157 32.500 -0.340 0.000 1.397 151 K HN 0.849 nan 8.250 nan 0.000 0.422 152 N N 0.921 119.412 118.700 -0.348 0.000 2.467 152 N HA 0.037 4.777 4.740 0.001 0.000 0.262 152 N C 0.061 175.576 175.510 0.009 0.000 1.234 152 N CA 0.136 53.200 53.050 0.024 0.000 0.952 152 N CB 0.759 39.334 38.487 0.146 0.000 1.158 152 N HN 0.528 nan 8.380 nan 0.000 0.463 153 D N 0.004 120.437 120.400 0.056 0.000 2.144 153 D HA -0.132 4.509 4.640 0.001 0.000 0.199 153 D C 0.312 176.637 176.300 0.042 0.000 0.984 153 D CA 1.201 55.227 54.000 0.045 0.000 0.834 153 D CB -0.193 40.637 40.800 0.049 0.000 0.955 153 D HN 0.651 nan 8.370 nan 0.000 0.465 154 D N 0.484 120.912 120.400 0.046 0.000 2.371 154 D HA -0.041 4.599 4.640 0.001 0.000 0.221 154 D C 0.503 176.895 176.300 0.153 0.000 0.986 154 D CA 0.049 54.088 54.000 0.065 0.000 0.899 154 D CB 0.094 40.923 40.800 0.048 0.000 0.902 154 D HN 0.039 nan 8.370 nan 0.000 0.530 155 V N 2.938 122.908 119.914 0.094 0.000 2.420 155 V HA -0.029 4.091 4.120 0.001 0.000 0.274 155 V C -0.094 176.089 176.094 0.147 0.000 1.003 155 V CA 0.079 62.426 62.300 0.078 0.000 1.092 155 V CB -1.221 30.559 31.823 -0.072 0.000 1.002 155 V HN 0.020 nan 8.190 nan 0.000 0.473 156 F N 5.494 125.430 119.950 -0.023 0.000 2.495 156 F HA 0.797 5.324 4.527 0.001 0.000 0.327 156 F C -1.055 174.764 175.800 0.030 0.000 1.103 156 F CA -2.159 55.843 58.000 0.003 0.000 0.949 156 F CB 1.465 40.467 39.000 0.004 0.000 1.142 156 F HN 0.251 nan 8.300 nan 0.000 0.457 157 L N 4.372 125.479 121.223 -0.193 0.000 2.324 157 L HA 0.452 4.793 4.340 0.001 0.000 0.274 157 L C -0.138 176.747 176.870 0.025 0.000 1.012 157 L CA -0.022 54.679 54.840 -0.232 0.000 0.859 157 L CB 0.938 42.910 42.059 -0.146 0.000 1.224 157 L HN 0.861 nan 8.230 nan 0.000 0.429 158 T N 4.489 119.024 114.554 -0.032 0.000 2.718 158 T HA 0.281 4.631 4.350 0.001 0.000 0.265 158 T C 1.213 176.056 174.700 0.238 0.000 1.014 158 T CA 1.508 63.712 62.100 0.173 0.000 1.172 158 T CB -0.205 68.757 68.868 0.157 0.000 1.007 158 T HN 1.182 nan 8.240 nan 0.000 0.500 159 G N 2.462 111.346 108.800 0.140 0.000 2.159 159 G HA2 -0.219 3.742 3.960 0.001 0.000 0.256 159 G HA3 -0.219 3.742 3.960 0.001 0.000 0.256 159 G C -0.244 174.495 174.900 -0.269 0.000 0.977 159 G CA -0.186 44.893 45.100 -0.036 0.000 0.652 159 G HN 0.692 nan 8.290 nan 0.000 0.531 160 W N -0.099 121.224 121.300 0.039 0.000 3.033 160 W HA 0.634 5.295 4.660 0.001 0.000 0.336 160 W C -0.727 175.798 176.519 0.011 0.000 1.173 160 W CA -0.888 56.469 57.345 0.019 0.000 1.185 160 W CB 1.325 30.774 29.460 -0.018 0.000 1.425 160 W HN -0.083 nan 8.180 nan 0.000 0.536 161 D N 1.906 122.464 120.400 0.263 0.000 2.193 161 D HA 0.398 5.038 4.640 0.001 0.000 0.244 161 D C -0.418 175.968 176.300 0.144 0.000 1.064 161 D CA -0.328 53.768 54.000 0.161 0.000 0.845 161 D CB 1.660 42.528 40.800 0.112 0.000 1.148 161 D HN 0.166 nan 8.370 nan 0.000 0.464 162 I N 2.509 123.130 120.570 0.085 0.000 2.322 162 I HA 0.041 4.211 4.170 0.001 0.000 0.292 162 I C 1.364 177.505 176.117 0.040 0.000 1.060 162 I CA -0.189 61.132 61.300 0.035 0.000 1.309 162 I CB 1.080 39.077 38.000 -0.005 0.000 1.415 162 I HN 0.256 nan 8.210 nan 0.000 0.492 163 E N 3.353 123.576 120.200 0.038 0.000 2.076 163 E HA -0.025 4.325 4.350 0.001 0.000 0.190 163 E C 0.074 176.698 176.600 0.039 0.000 0.979 163 E CA 0.745 57.169 56.400 0.040 0.000 0.807 163 E CB 0.335 30.059 29.700 0.040 0.000 0.761 163 E HN 0.758 nan 8.360 nan 0.000 0.454 164 S N -1.513 114.213 115.700 0.043 0.000 2.614 164 S HA 0.392 4.863 4.470 0.001 0.000 0.280 164 S C -1.651 173.035 174.600 0.144 0.000 1.111 164 S CA -1.017 57.226 58.200 0.072 0.000 0.847 164 S CB 0.390 63.616 63.200 0.043 0.000 1.079 164 S HN 0.030 nan 8.310 nan 0.000 0.452 165 F N 2.769 122.707 119.950 -0.021 0.000 2.500 165 F HA 0.726 5.253 4.527 0.000 0.000 0.349 165 F C -0.075 175.745 175.800 0.033 0.000 1.127 165 F CA 0.353 58.350 58.000 -0.004 0.000 0.998 165 F CB 1.610 40.606 39.000 -0.007 0.000 1.237 165 F HN 1.092 nan 8.300 nan 0.000 0.439 166 T N 2.447 116.807 114.554 -0.323 0.000 2.883 166 T HA 0.926 5.276 4.350 0.001 0.000 0.296 166 T C -1.119 173.328 174.700 -0.422 0.000 1.117 166 T CA -0.762 61.153 62.100 -0.308 0.000 1.006 166 T CB 1.672 70.452 68.868 -0.147 0.000 1.191 166 T HN 0.840 nan 8.240 nan 0.000 0.508 167 A N 1.262 123.835 122.820 -0.413 0.000 2.355 167 A HA 0.740 5.061 4.320 0.001 0.000 0.324 167 A C -0.288 177.105 177.584 -0.319 0.000 1.117 167 A CA -0.848 50.846 52.037 -0.573 0.000 0.785 167 A CB 1.463 19.869 19.000 -0.990 0.000 1.254 167 A HN 0.942 nan 8.150 nan 0.000 0.453 168 V N 3.655 123.423 119.914 -0.244 0.000 2.427 168 V HA 0.109 4.230 4.120 0.001 0.000 0.268 168 V C 1.655 177.676 176.094 -0.121 0.000 1.046 168 V CA 0.456 62.683 62.300 -0.122 0.000 0.970 168 V CB 0.701 32.497 31.823 -0.044 0.000 1.001 168 V HN 0.964 nan 8.190 nan 0.000 0.476 169 V N 2.416 122.275 119.914 -0.091 0.000 2.515 169 V HA 0.006 4.126 4.120 0.001 0.000 0.250 169 V C 1.171 177.245 176.094 -0.034 0.000 1.058 169 V CA 0.943 63.200 62.300 -0.071 0.000 1.064 169 V CB -0.474 31.321 31.823 -0.046 0.000 0.675 169 V HN 0.638 nan 8.190 nan 0.000 0.461 170 K N 2.893 123.282 120.400 -0.018 0.000 2.285 170 K HA 0.415 4.736 4.320 0.001 0.000 0.286 170 K C -2.448 174.163 176.600 0.019 0.000 1.072 170 K CA -2.430 53.859 56.287 0.004 0.000 0.913 170 K CB 0.559 33.063 32.500 0.007 0.000 1.067 170 K HN 0.317 nan 8.250 nan 0.000 0.479 171 P HA 0.053 nan 4.420 nan 0.000 0.270 171 P C -1.170 176.175 177.300 0.075 0.000 1.223 171 P CA -0.410 62.725 63.100 0.059 0.000 0.785 171 P CB 0.843 32.576 31.700 0.055 0.000 0.923 172 A N 2.643 125.529 122.820 0.111 0.000 2.269 172 A HA 0.351 4.671 4.320 0.001 0.000 0.302 172 A C -0.094 177.635 177.584 0.241 0.000 1.266 172 A CA -0.463 51.657 52.037 0.138 0.000 0.894 172 A CB -0.461 18.596 19.000 0.095 0.000 1.147 172 A HN 0.439 nan 8.150 nan 0.000 0.537 173 N N 2.087 120.902 118.700 0.190 0.000 2.408 173 N HA 0.741 5.481 4.740 0.001 0.000 0.280 173 N C -0.825 174.817 175.510 0.219 0.000 1.002 173 N CA -0.008 53.123 53.050 0.135 0.000 0.907 173 N CB 1.226 39.734 38.487 0.035 0.000 1.161 173 N HN 0.618 nan 8.380 nan 0.000 0.488 174 F N -1.037 118.899 119.950 -0.022 0.000 2.711 174 F HA 0.838 5.365 4.527 0.000 0.000 0.313 174 F C -0.935 174.850 175.800 -0.024 0.000 1.141 174 F CA -1.595 56.391 58.000 -0.024 0.000 0.941 174 F CB 0.796 39.777 39.000 -0.031 0.000 1.349 174 F HN 0.324 nan 8.300 nan 0.000 0.464 175 A N 1.790 124.637 122.820 0.044 0.000 2.301 175 A HA 0.780 5.100 4.320 0.001 0.000 0.312 175 A C -1.619 175.988 177.584 0.038 0.000 1.182 175 A CA -0.617 51.395 52.037 -0.042 0.000 0.826 175 A CB 1.243 20.244 19.000 0.002 0.000 1.134 175 A HN 1.098 nan 8.150 nan 0.000 0.501 176 L N 1.316 122.512 121.223 -0.045 0.000 2.482 176 L HA 0.434 4.774 4.340 0.001 0.000 0.269 176 L C -0.097 176.768 176.870 -0.008 0.000 0.967 176 L CA 0.088 54.946 54.840 0.029 0.000 0.851 176 L CB 0.853 42.950 42.059 0.063 0.000 1.242 176 L HN 0.956 nan 8.230 nan 0.000 0.404 177 E N 3.998 124.204 120.200 0.010 0.000 2.183 177 E HA -0.274 4.076 4.350 0.001 0.000 0.196 177 E C -0.356 176.234 176.600 -0.017 0.000 1.364 177 E CA 0.960 57.358 56.400 -0.003 0.000 0.700 177 E CB -0.791 28.906 29.700 -0.005 0.000 1.106 177 E HN 0.837 nan 8.360 nan 0.000 0.347 178 D N -0.760 119.629 120.400 -0.017 0.000 2.981 178 D HA -0.193 4.447 4.640 0.001 0.000 0.223 178 D C -0.370 175.908 176.300 -0.037 0.000 1.151 178 D CA 1.165 55.151 54.000 -0.023 0.000 0.827 178 D CB -0.055 40.735 40.800 -0.018 0.000 1.101 178 D HN 0.286 nan 8.370 nan 0.000 0.426 179 R N -0.315 120.151 120.500 -0.057 0.000 2.707 179 R HA 0.451 4.792 4.340 0.001 0.000 0.272 179 R C -0.434 175.793 176.300 -0.123 0.000 1.011 179 R CA -0.835 55.219 56.100 -0.076 0.000 0.893 179 R CB 1.246 31.503 30.300 -0.072 0.000 1.233 179 R HN 0.033 nan 8.270 nan 0.000 0.464 180 L N 1.141 122.286 121.223 -0.129 0.000 2.397 180 L HA 0.275 4.615 4.340 0.001 0.000 0.271 180 L C -0.165 176.547 176.870 -0.262 0.000 1.148 180 L CA 0.300 55.028 54.840 -0.187 0.000 0.825 180 L CB 0.671 42.652 42.059 -0.130 0.000 1.117 180 L HN 0.560 nan 8.230 nan 0.000 0.456 181 E N 1.958 121.878 120.200 -0.466 0.000 2.224 181 E HA 0.351 4.702 4.350 0.001 0.000 0.265 181 E C -1.472 174.839 176.600 -0.482 0.000 0.878 181 E CA -0.307 55.771 56.400 -0.537 0.000 0.759 181 E CB 1.707 30.936 29.700 -0.784 0.000 1.164 181 E HN 0.464 nan 8.360 nan 0.000 0.414 182 S N 3.904 119.473 115.700 -0.219 0.000 2.433 182 S HA 0.399 4.869 4.470 0.001 0.000 0.310 182 S C -1.046 173.564 174.600 0.016 0.000 1.097 182 S CA -0.709 57.446 58.200 -0.076 0.000 1.103 182 S CB 0.272 63.446 63.200 -0.044 0.000 0.992 182 S HN 0.454 nan 8.310 nan 0.000 0.469 183 K N 5.482 125.957 120.400 0.125 0.000 2.345 183 K HA 0.594 4.914 4.320 0.001 0.000 0.255 183 K C -1.481 175.230 176.600 0.184 0.000 0.934 183 K CA -0.712 55.683 56.287 0.179 0.000 0.801 183 K CB 0.919 33.583 32.500 0.272 0.000 1.137 183 K HN 0.564 nan 8.250 nan 0.000 0.424 184 L N 2.566 123.922 121.223 0.222 0.000 2.334 184 L HA 0.343 4.683 4.340 0.001 0.000 0.276 184 L C -0.771 176.303 176.870 0.341 0.000 1.014 184 L CA -0.970 53.998 54.840 0.215 0.000 0.815 184 L CB 1.877 44.052 42.059 0.194 0.000 1.268 184 L HN 0.750 nan 8.230 nan 0.000 0.428 185 D N 1.970 122.502 120.400 0.220 0.000 2.473 185 D HA 0.204 4.844 4.640 0.001 0.000 0.226 185 D C -1.010 175.289 176.300 -0.001 0.000 1.089 185 D CA -0.201 53.927 54.000 0.213 0.000 0.883 185 D CB 0.288 41.261 40.800 0.289 0.000 1.029 185 D HN 0.125 nan 8.370 nan 0.000 0.517 186 Y N 1.818 122.103 120.300 -0.025 0.000 2.335 186 Y HA 0.251 4.801 4.550 0.001 0.000 0.331 186 Y C 0.864 176.690 175.900 -0.122 0.000 1.094 186 Y CA -0.201 57.830 58.100 -0.115 0.000 1.253 186 Y CB 1.012 39.457 38.460 -0.026 0.000 1.203 186 Y HN 0.130 nan 8.280 nan 0.000 0.508 187 Q N 3.815 123.553 119.800 -0.103 0.000 2.331 187 Q HA 0.443 4.783 4.340 0.001 0.000 0.267 187 Q C -1.588 174.427 176.000 0.024 0.000 1.006 187 Q CA -1.193 54.521 55.803 -0.149 0.000 0.818 187 Q CB 2.767 31.378 28.738 -0.212 0.000 1.276 187 Q HN 0.488 nan 8.270 nan 0.000 0.450 188 L N 2.610 123.839 121.223 0.010 0.000 2.294 188 L HA 0.413 4.754 4.340 0.001 0.000 0.283 188 L C -0.903 175.889 176.870 -0.130 0.000 1.015 188 L CA -0.153 54.716 54.840 0.049 0.000 0.831 188 L CB 1.102 43.111 42.059 -0.084 0.000 1.217 188 L HN 0.492 nan 8.230 nan 0.000 0.420 189 R N 6.285 126.746 120.500 -0.066 0.000 2.229 189 R HA 0.680 5.020 4.340 0.001 0.000 0.328 189 R C -0.690 175.577 176.300 -0.056 0.000 1.009 189 R CA -0.300 55.756 56.100 -0.074 0.000 0.864 189 R CB 0.777 31.059 30.300 -0.031 0.000 1.085 189 R HN 0.795 nan 8.270 nan 0.000 0.453 190 I N -0.810 119.723 120.570 -0.062 0.000 2.934 190 I HA 0.657 4.827 4.170 0.001 0.000 0.306 190 I C -0.734 175.501 176.117 0.197 0.000 1.110 190 I CA -0.846 60.467 61.300 0.022 0.000 1.019 190 I CB 2.596 40.512 38.000 -0.140 0.000 1.227 190 I HN 0.524 nan 8.210 nan 0.000 0.434 191 S N 3.090 118.988 115.700 0.330 0.000 2.541 191 S HA 0.571 5.042 4.470 0.001 0.000 0.280 191 S C -0.674 174.121 174.600 0.324 0.000 1.112 191 S CA -0.955 57.470 58.200 0.375 0.000 0.925 191 S CB 2.101 65.432 63.200 0.218 0.000 1.067 191 S HN 0.960 nan 8.310 nan 0.000 0.479 192 R N 1.054 121.574 120.500 0.034 0.000 2.539 192 R HA 0.223 4.563 4.340 0.001 0.000 0.275 192 R C -0.551 175.610 176.300 -0.232 0.000 1.077 192 R CA -0.211 55.540 56.100 -0.581 0.000 1.097 192 R CB 0.431 30.194 30.300 -0.895 0.000 1.018 192 R HN 0.781 nan 8.270 nan 0.000 0.483 193 Q N 4.049 123.680 119.800 -0.281 0.000 2.377 193 Q HA 0.086 4.426 4.340 0.001 0.000 0.249 193 Q C -0.402 175.522 176.000 -0.126 0.000 1.005 193 Q CA -0.279 55.415 55.803 -0.181 0.000 0.912 193 Q CB 0.705 29.363 28.738 -0.134 0.000 1.223 193 Q HN 0.720 nan 8.270 nan 0.000 0.459 194 Y N 0.104 120.373 120.300 -0.052 0.000 2.523 194 Y HA 0.022 4.572 4.550 0.000 0.000 0.279 194 Y C 1.429 177.386 175.900 0.094 0.000 1.139 194 Y CA -0.454 57.566 58.100 -0.133 0.000 1.296 194 Y CB -0.248 37.953 38.460 -0.433 0.000 1.045 194 Y HN 0.604 nan 8.280 nan 0.000 0.538 195 F N 2.838 122.593 119.950 -0.324 0.000 2.048 195 F HA -0.410 4.117 4.527 0.000 0.000 0.296 195 F C 2.629 178.420 175.800 -0.015 0.000 1.109 195 F CA 2.855 60.761 58.000 -0.157 0.000 1.214 195 F CB -0.771 38.097 39.000 -0.220 0.000 0.963 195 F HN 0.235 nan 8.300 nan 0.000 0.491 196 S N -1.319 114.506 115.700 0.209 0.000 2.428 196 S HA -0.219 4.252 4.470 0.001 0.000 0.230 196 S C 1.868 176.365 174.600 -0.172 0.000 1.014 196 S CA 0.955 59.173 58.200 0.029 0.000 0.957 196 S CB -1.486 61.714 63.200 -0.000 0.000 0.784 196 S HN 0.554 nan 8.310 nan 0.000 0.499 197 Y N 1.901 122.129 120.300 -0.120 0.000 2.283 197 Y HA -0.117 4.434 4.550 0.000 0.000 0.285 197 Y C 2.106 177.908 175.900 -0.164 0.000 1.176 197 Y CA 1.190 59.198 58.100 -0.154 0.000 1.229 197 Y CB -0.723 37.590 38.460 -0.245 0.000 0.975 197 Y HN 0.298 nan 8.280 nan 0.000 0.537 198 I N 0.235 120.768 120.570 -0.063 0.000 2.162 198 I HA -0.177 3.993 4.170 0.001 0.000 0.238 198 I C -0.405 175.604 176.117 -0.179 0.000 1.076 198 I CA 0.847 62.072 61.300 -0.124 0.000 1.353 198 I CB -1.425 36.471 38.000 -0.172 0.000 1.063 198 I HN 0.079 nan 8.210 nan 0.000 0.408 199 P HA -0.071 nan 4.420 nan 0.000 0.222 199 P C 0.878 178.115 177.300 -0.106 0.000 1.153 199 P CA 1.429 64.448 63.100 -0.136 0.000 0.798 199 P CB -0.138 31.506 31.700 -0.094 0.000 0.796 200 N N -0.987 117.646 118.700 -0.111 0.000 2.415 200 N HA 0.103 4.843 4.740 0.001 0.000 0.176 200 N C 1.670 177.134 175.510 -0.076 0.000 1.042 200 N CA 0.747 53.755 53.050 -0.070 0.000 0.902 200 N CB 0.426 38.854 38.487 -0.100 0.000 0.986 200 N HN 0.268 nan 8.380 nan 0.000 0.447 201 I N -0.804 119.667 120.570 -0.165 0.000 3.680 201 I HA 0.109 4.280 4.170 0.001 0.000 0.261 201 I C 1.579 177.456 176.117 -0.399 0.000 1.121 201 I CA -0.085 61.058 61.300 -0.263 0.000 1.429 201 I CB 0.395 38.372 38.000 -0.039 0.000 1.719 201 I HN -0.193 nan 8.210 nan 0.000 0.413 202 I N 1.359 121.790 120.570 -0.232 0.000 2.127 202 I HA -0.319 3.852 4.170 0.001 0.000 0.241 202 I C 2.403 178.293 176.117 -0.377 0.000 1.075 202 I CA 1.824 62.981 61.300 -0.238 0.000 1.334 202 I CB -0.320 37.613 38.000 -0.111 0.000 1.040 202 I HN 0.222 nan 8.210 nan 0.000 0.405 203 L N 0.189 121.168 121.223 -0.408 0.000 2.017 203 L HA -0.127 4.213 4.340 0.001 0.000 0.208 203 L C -0.169 176.202 176.870 -0.831 0.000 1.073 203 L CA 1.591 56.040 54.840 -0.652 0.000 0.745 203 L CB -1.921 39.785 42.059 -0.588 0.000 0.894 203 L HN 0.151 nan 8.230 nan 0.000 0.432 204 P HA -0.241 nan 4.420 nan 0.000 0.216 204 P C 1.840 178.851 177.300 -0.480 0.000 1.153 204 P CA 1.676 64.554 63.100 -0.370 0.000 0.858 204 P CB -0.020 31.428 31.700 -0.419 0.000 0.789 205 M N -1.320 117.851 119.600 -0.715 0.000 2.117 205 M HA -0.153 4.327 4.480 0.001 0.000 0.262 205 M C 1.838 177.863 176.300 -0.459 0.000 1.065 205 M CA 1.836 56.824 55.300 -0.520 0.000 1.114 205 M CB -0.598 31.728 32.600 -0.456 0.000 1.361 205 M HN -0.143 nan 8.290 nan 0.000 0.408 206 L N -0.441 120.409 121.223 -0.621 0.000 2.017 206 L HA -0.219 4.121 4.340 0.001 0.000 0.208 206 L C 2.389 178.609 176.870 -1.083 0.000 1.073 206 L CA 1.145 55.396 54.840 -0.982 0.000 0.745 206 L CB -0.931 40.551 42.059 -0.962 0.000 0.894 206 L HN 0.239 nan 8.230 nan 0.000 0.432 207 F N 0.869 120.458 119.950 -0.600 0.000 2.063 207 F HA -0.276 4.252 4.527 0.001 0.000 0.298 207 F C 2.510 178.114 175.800 -0.328 0.000 1.109 207 F CA 1.730 59.514 58.000 -0.359 0.000 1.212 207 F CB -1.148 37.746 39.000 -0.177 0.000 0.973 207 F HN 0.079 nan 8.300 nan 0.000 0.480 208 I N -1.956 118.577 120.570 -0.063 0.000 2.286 208 I HA -0.187 3.984 4.170 0.001 0.000 0.248 208 I C 2.319 178.327 176.117 -0.181 0.000 1.115 208 I CA 1.210 62.483 61.300 -0.046 0.000 1.392 208 I CB -0.954 37.086 38.000 0.066 0.000 1.065 208 I HN 0.133 nan 8.210 nan 0.000 0.418 209 L N 0.741 121.709 121.223 -0.426 0.000 2.046 209 L HA -0.133 4.207 4.340 0.001 0.000 0.208 209 L C 2.268 178.569 176.870 -0.948 0.000 1.077 209 L CA 1.952 56.330 54.840 -0.768 0.000 0.747 209 L CB -0.745 40.668 42.059 -1.077 0.000 0.896 209 L HN 0.109 nan 8.230 nan 0.000 0.432 210 F N -0.003 119.492 119.950 -0.758 0.000 2.146 210 F HA -0.136 4.391 4.527 0.001 0.000 0.298 210 F C 2.490 178.103 175.800 -0.312 0.000 1.096 210 F CA 0.944 58.582 58.000 -0.603 0.000 1.275 210 F CB -1.180 37.675 39.000 -0.241 0.000 1.008 210 F HN 0.047 nan 8.300 nan 0.000 0.480 211 I N 0.223 120.769 120.570 -0.040 0.000 2.185 211 I HA -0.398 3.772 4.170 0.001 0.000 0.246 211 I C 2.651 178.728 176.117 -0.068 0.000 1.088 211 I CA 1.896 63.175 61.300 -0.034 0.000 1.347 211 I CB -0.845 37.136 38.000 -0.031 0.000 1.041 211 I HN 0.231 nan 8.210 nan 0.000 0.415 212 S N 0.459 116.063 115.700 -0.159 0.000 2.383 212 S HA -0.217 4.254 4.470 0.001 0.000 0.229 212 S C 1.650 176.164 174.600 -0.143 0.000 1.030 212 S CA 1.028 59.140 58.200 -0.147 0.000 1.002 212 S CB -0.632 62.459 63.200 -0.182 0.000 0.829 212 S HN 0.498 nan 8.310 nan 0.000 0.467 213 W N 2.892 124.052 121.300 -0.232 0.000 2.937 213 W HA 0.177 4.838 4.660 0.001 0.000 0.245 213 W C 2.652 179.072 176.519 -0.164 0.000 1.306 213 W CA 0.678 57.783 57.345 -0.399 0.000 1.470 213 W CB -1.756 27.753 29.460 0.082 0.000 1.132 213 W HN 0.650 nan 8.180 nan 0.000 0.675 214 T N -2.217 112.434 114.554 0.162 0.000 2.977 214 T HA -0.057 4.293 4.350 0.001 0.000 0.271 214 T C 1.980 176.776 174.700 0.160 0.000 1.105 214 T CA 1.325 63.565 62.100 0.233 0.000 1.116 214 T CB -0.312 68.606 68.868 0.083 0.000 0.878 214 T HN 0.008 nan 8.240 nan 0.000 0.509 215 A N 1.064 123.819 122.820 -0.108 0.000 2.024 215 A HA 0.102 4.422 4.320 0.001 0.000 0.220 215 A C 1.688 179.221 177.584 -0.084 0.000 1.164 215 A CA 0.995 52.944 52.037 -0.145 0.000 0.643 215 A CB -1.071 17.761 19.000 -0.280 0.000 0.806 215 A HN 0.567 nan 8.150 nan 0.000 0.451 216 F N -2.252 117.725 119.950 0.046 0.000 2.771 216 F HA -0.008 4.519 4.527 0.001 0.000 0.299 216 F C 1.393 176.989 175.800 -0.340 0.000 1.177 216 F CA -0.359 57.492 58.000 -0.249 0.000 1.450 216 F CB -0.370 38.304 39.000 -0.543 0.000 1.114 216 F HN 0.456 nan 8.300 nan 0.000 0.587 217 W N -0.193 121.177 121.300 0.118 0.000 2.966 217 W HA 0.339 4.999 4.660 0.000 0.000 0.406 217 W C 0.439 176.991 176.519 0.055 0.000 1.027 217 W CA -0.079 57.315 57.345 0.082 0.000 1.930 217 W CB 0.321 29.819 29.460 0.063 0.000 1.144 217 W HN -0.173 nan 8.180 nan 0.000 0.626 218 S N 0.031 115.843 115.700 0.187 0.000 2.557 218 S HA 0.326 4.796 4.470 0.001 0.000 0.291 218 S C 0.773 175.436 174.600 0.105 0.000 1.116 218 S CA -0.249 58.032 58.200 0.134 0.000 0.992 218 S CB 1.475 64.742 63.200 0.111 0.000 1.028 218 S HN 0.081 nan 8.310 nan 0.000 0.484 219 T N 0.710 115.321 114.554 0.095 0.000 3.107 219 T HA 0.205 4.555 4.350 0.001 0.000 0.249 219 T C 0.718 175.491 174.700 0.121 0.000 1.096 219 T CA -0.118 62.038 62.100 0.093 0.000 1.012 219 T CB -0.023 68.886 68.868 0.069 0.000 0.977 219 T HN 0.461 nan 8.240 nan 0.000 0.527 220 S N 1.247 117.017 115.700 0.117 0.000 2.411 220 S HA 0.229 4.699 4.470 0.001 0.000 0.304 220 S C 0.727 175.429 174.600 0.170 0.000 1.098 220 S CA -0.855 57.421 58.200 0.127 0.000 1.068 220 S CB -0.116 63.131 63.200 0.078 0.000 1.032 220 S HN 0.374 nan 8.310 nan 0.000 0.511 221 Y N 5.411 125.745 120.300 0.056 0.000 2.097 221 Y HA -0.172 4.378 4.550 0.001 0.000 0.282 221 Y C 2.114 177.977 175.900 -0.060 0.000 1.152 221 Y CA 2.461 60.548 58.100 -0.021 0.000 1.136 221 Y CB -0.365 37.989 38.460 -0.177 0.000 0.975 221 Y HN 0.776 nan 8.280 nan 0.000 0.498 222 E N 0.455 120.603 120.200 -0.087 0.000 2.085 222 E HA -0.212 4.138 4.350 0.001 0.000 0.194 222 E C 2.398 178.916 176.600 -0.137 0.000 0.994 222 E CA 1.311 57.590 56.400 -0.202 0.000 0.801 222 E CB -1.360 28.276 29.700 -0.107 0.000 0.743 222 E HN 0.499 nan 8.360 nan 0.000 0.453 223 A N 2.229 125.019 122.820 -0.050 0.000 1.877 223 A HA -0.217 4.104 4.320 0.001 0.000 0.216 223 A C 2.038 179.597 177.584 -0.042 0.000 1.186 223 A CA 1.781 53.799 52.037 -0.032 0.000 0.620 223 A CB -0.588 18.415 19.000 0.006 0.000 0.822 223 A HN 0.187 nan 8.150 nan 0.000 0.443 224 N N 0.220 118.907 118.700 -0.021 0.000 2.084 224 N HA -0.127 4.614 4.740 0.001 0.000 0.190 224 N C 1.673 177.148 175.510 -0.060 0.000 1.030 224 N CA 1.526 54.566 53.050 -0.016 0.000 0.849 224 N CB -0.936 37.584 38.487 0.054 0.000 1.012 224 N HN 0.208 nan 8.380 nan 0.000 0.423 225 V N 1.282 121.106 119.914 -0.151 0.000 2.324 225 V HA -0.261 3.859 4.120 0.001 0.000 0.250 225 V C 2.160 178.184 176.094 -0.116 0.000 1.060 225 V CA 1.960 64.144 62.300 -0.193 0.000 1.042 225 V CB -0.850 30.707 31.823 -0.444 0.000 0.650 225 V HN 0.401 nan 8.190 nan 0.000 0.450 226 T N -0.052 114.436 114.554 -0.111 0.000 2.737 226 T HA -0.131 4.220 4.350 0.001 0.000 0.265 226 T C 1.868 176.543 174.700 -0.042 0.000 1.038 226 T CA 1.564 63.622 62.100 -0.070 0.000 1.144 226 T CB -0.292 68.537 68.868 -0.065 0.000 0.866 226 T HN 0.292 nan 8.240 nan 0.000 0.434 227 L N 0.728 121.929 121.223 -0.036 0.000 1.990 227 L HA -0.151 4.189 4.340 0.001 0.000 0.213 227 L C 2.612 179.485 176.870 0.005 0.000 1.072 227 L CA 1.282 56.110 54.840 -0.021 0.000 0.755 227 L CB -0.585 41.456 42.059 -0.030 0.000 0.889 227 L HN 0.173 nan 8.230 nan 0.000 0.432 228 V N -1.629 118.292 119.914 0.010 0.000 2.488 228 V HA -0.158 3.962 4.120 0.001 0.000 0.246 228 V C 2.209 178.358 176.094 0.091 0.000 1.046 228 V CA 1.021 63.370 62.300 0.082 0.000 1.053 228 V CB 0.197 32.066 31.823 0.078 0.000 0.679 228 V HN 0.180 nan 8.190 nan 0.000 0.458 229 V N -0.478 119.450 119.914 0.024 0.000 2.407 229 V HA -0.170 3.951 4.120 0.001 0.000 0.245 229 V C 2.578 178.654 176.094 -0.029 0.000 1.041 229 V CA 1.984 64.283 62.300 -0.001 0.000 1.040 229 V CB -0.290 31.524 31.823 -0.015 0.000 0.671 229 V HN 0.511 nan 8.190 nan 0.000 0.455 230 S N 0.732 116.418 115.700 -0.024 0.000 2.359 230 S HA -0.258 4.212 4.470 0.001 0.000 0.222 230 S C 2.235 176.814 174.600 -0.035 0.000 1.038 230 S CA 2.364 60.547 58.200 -0.030 0.000 1.051 230 S CB -0.584 62.603 63.200 -0.022 0.000 0.944 230 S HN 0.862 nan 8.310 nan 0.000 0.433 231 T N 1.462 116.013 114.554 -0.005 0.000 2.759 231 T HA -0.099 4.251 4.350 0.001 0.000 0.269 231 T C 1.759 176.361 174.700 -0.163 0.000 1.042 231 T CA 1.333 63.441 62.100 0.013 0.000 1.140 231 T CB -0.667 68.285 68.868 0.140 0.000 0.864 231 T HN 0.247 nan 8.240 nan 0.000 0.455 232 L N 0.684 121.697 121.223 -0.349 0.000 2.127 232 L HA 0.141 4.481 4.340 0.001 0.000 0.211 232 L C 2.216 178.893 176.870 -0.321 0.000 1.089 232 L CA 1.230 55.630 54.840 -0.735 0.000 0.757 232 L CB -0.674 41.108 42.059 -0.463 0.000 0.899 232 L HN 0.324 nan 8.230 nan 0.000 0.434 233 I N -0.582 119.891 120.570 -0.160 0.000 2.233 233 I HA -0.234 3.937 4.170 0.001 0.000 0.243 233 I C 2.559 178.621 176.117 -0.093 0.000 1.093 233 I CA 1.069 62.313 61.300 -0.093 0.000 1.380 233 I CB -0.502 37.460 38.000 -0.063 0.000 1.067 233 I HN 0.357 nan 8.210 nan 0.000 0.413 234 A N -0.068 122.706 122.820 -0.077 0.000 1.978 234 A HA -0.325 3.995 4.320 0.001 0.000 0.220 234 A C 2.120 179.711 177.584 0.012 0.000 1.170 234 A CA 2.161 54.164 52.037 -0.057 0.000 0.636 234 A CB -0.981 18.035 19.000 0.025 0.000 0.810 234 A HN 0.545 nan 8.150 nan 0.000 0.448 235 H N -0.252 118.751 119.070 -0.112 0.000 2.357 235 H HA -0.020 4.537 4.556 0.001 0.000 0.301 235 H C 1.702 176.977 175.328 -0.088 0.000 1.082 235 H CA 1.922 57.914 56.048 -0.092 0.000 1.342 235 H CB -0.277 29.263 29.762 -0.370 0.000 1.389 235 H HN 0.420 nan 8.280 nan 0.000 0.511 236 I N 0.363 120.852 120.570 -0.135 0.000 2.208 236 I HA -0.319 3.851 4.170 0.001 0.000 0.245 236 I C 2.720 178.777 176.117 -0.101 0.000 1.097 236 I CA 1.170 62.430 61.300 -0.066 0.000 1.363 236 I CB -0.507 37.510 38.000 0.029 0.000 1.051 236 I HN 0.449 nan 8.210 nan 0.000 0.413 237 A N 0.679 123.405 122.820 -0.156 0.000 1.873 237 A HA -0.239 4.081 4.320 0.001 0.000 0.218 237 A C 2.111 179.530 177.584 -0.274 0.000 1.193 237 A CA 1.809 53.697 52.037 -0.248 0.000 0.629 237 A CB -1.085 17.694 19.000 -0.368 0.000 0.826 237 A HN 0.339 nan 8.150 nan 0.000 0.447 238 F N 0.362 120.228 119.950 -0.139 0.000 2.134 238 F HA -0.166 4.361 4.527 0.001 0.000 0.299 238 F C 2.332 178.049 175.800 -0.139 0.000 1.097 238 F CA 1.457 59.378 58.000 -0.132 0.000 1.264 238 F CB -0.721 38.194 39.000 -0.142 0.000 1.001 238 F HN 0.317 nan 8.300 nan 0.000 0.479 239 N N 1.251 119.917 118.700 -0.057 0.000 2.018 239 N HA -0.222 4.519 4.740 0.001 0.000 0.196 239 N C 1.861 177.382 175.510 0.017 0.000 1.043 239 N CA 1.907 54.940 53.050 -0.028 0.000 0.856 239 N CB -0.565 37.912 38.487 -0.017 0.000 1.042 239 N HN 0.301 nan 8.380 nan 0.000 0.423 240 I N 0.115 120.682 120.570 -0.006 0.000 2.163 240 I HA -0.281 3.890 4.170 0.001 0.000 0.243 240 I C 2.286 178.399 176.117 -0.007 0.000 1.085 240 I CA 0.727 62.022 61.300 -0.009 0.000 1.347 240 I CB -0.386 37.598 38.000 -0.027 0.000 1.044 240 I HN 0.201 nan 8.210 nan 0.000 0.408 241 L N 0.712 121.927 121.223 -0.013 0.000 1.978 241 L HA -0.229 4.111 4.340 0.001 0.000 0.218 241 L C 2.482 179.386 176.870 0.057 0.000 1.075 241 L CA 1.938 56.787 54.840 0.015 0.000 0.767 241 L CB -0.709 41.368 42.059 0.031 0.000 0.890 241 L HN -0.009 nan 8.230 nan 0.000 0.434 242 V N 0.756 120.726 119.914 0.094 0.000 2.252 242 V HA -0.354 3.766 4.120 0.001 0.000 0.249 242 V C 2.672 178.789 176.094 0.038 0.000 1.056 242 V CA 2.277 64.646 62.300 0.115 0.000 1.022 242 V CB -1.009 30.896 31.823 0.136 0.000 0.641 242 V HN 0.801 nan 8.190 nan 0.000 0.445 243 E N 0.805 121.010 120.200 0.008 0.000 2.274 243 E HA -0.221 4.129 4.350 0.001 0.000 0.194 243 E C 2.001 178.566 176.600 -0.058 0.000 0.996 243 E CA 1.562 57.936 56.400 -0.044 0.000 0.840 243 E CB -0.523 29.157 29.700 -0.032 0.000 0.772 243 E HN 0.727 nan 8.360 nan 0.000 0.491 244 T N -1.001 113.536 114.554 -0.028 0.000 2.915 244 T HA -0.079 4.271 4.350 0.001 0.000 0.269 244 T C 1.640 176.324 174.700 -0.027 0.000 1.071 244 T CA 1.083 63.166 62.100 -0.028 0.000 1.132 244 T CB -0.266 68.595 68.868 -0.013 0.000 0.878 244 T HN 0.062 nan 8.240 nan 0.000 0.479 245 N N 0.579 119.272 118.700 -0.012 0.000 2.446 245 N HA 0.239 4.979 4.740 0.001 0.000 0.179 245 N C 0.290 175.742 175.510 -0.096 0.000 1.054 245 N CA 0.246 53.300 53.050 0.006 0.000 0.905 245 N CB -0.028 38.524 38.487 0.108 0.000 0.973 245 N HN 0.486 nan 8.380 nan 0.000 0.448 246 L N 1.236 122.323 121.223 -0.227 0.000 2.334 246 L HA 0.455 4.795 4.340 0.001 0.000 0.270 246 L C -2.058 174.584 176.870 -0.380 0.000 1.018 246 L CA -1.850 52.707 54.840 -0.473 0.000 0.811 246 L CB 2.080 43.774 42.059 -0.609 0.000 1.271 246 L HN -0.109 nan 8.230 nan 0.000 0.443 247 P HA 0.172 nan 4.420 nan 0.000 0.279 247 P C -1.445 175.665 177.300 -0.317 0.000 1.276 247 P CA -0.662 62.254 63.100 -0.307 0.000 0.801 247 P CB 0.767 32.320 31.700 -0.246 0.000 1.127 248 K N 0.336 120.612 120.400 -0.207 0.000 2.262 248 K HA 0.330 4.651 4.320 0.001 0.000 0.282 248 K C 0.299 176.764 176.600 -0.225 0.000 1.066 248 K CA -0.232 55.937 56.287 -0.196 0.000 0.901 248 K CB 0.358 32.781 32.500 -0.129 0.000 1.089 248 K HN 0.491 nan 8.250 nan 0.000 0.476 249 T N -0.355 114.000 114.554 -0.332 0.000 2.929 249 T HA 0.367 4.718 4.350 0.001 0.000 0.284 249 T C -1.719 172.736 174.700 -0.408 0.000 1.014 249 T CA -1.768 60.034 62.100 -0.497 0.000 1.051 249 T CB 1.355 69.561 68.868 -1.103 0.000 1.028 249 T HN 0.318 nan 8.240 nan 0.000 0.485 250 P HA 0.218 nan 4.420 nan 0.000 0.253 250 P C -1.128 176.166 177.300 -0.009 0.000 1.508 250 P CA -0.219 62.820 63.100 -0.101 0.000 0.883 250 P CB -0.948 30.764 31.700 0.019 0.000 1.519 251 Y N -3.428 116.891 120.300 0.031 0.000 2.544 251 Y HA 0.564 5.114 4.550 0.000 0.000 0.342 251 Y C -0.083 175.862 175.900 0.074 0.000 1.062 251 Y CA -2.075 56.049 58.100 0.041 0.000 1.023 251 Y CB 0.554 39.042 38.460 0.047 0.000 1.308 251 Y HN -0.367 nan 8.280 nan 0.000 0.457 252 M N 3.267 123.030 119.600 0.272 0.000 2.249 252 M HA 0.153 4.634 4.480 0.001 0.000 0.340 252 M C 0.401 176.996 176.300 0.491 0.000 1.166 252 M CA 0.496 55.965 55.300 0.280 0.000 1.115 252 M CB 0.542 33.326 32.600 0.308 0.000 1.606 252 M HN 0.989 nan 8.290 nan 0.000 0.448 253 T N -0.326 114.447 114.554 0.366 0.000 2.944 253 T HA 0.317 4.667 4.350 0.001 0.000 0.284 253 T C 0.983 175.826 174.700 0.238 0.000 1.010 253 T CA -0.713 61.660 62.100 0.455 0.000 1.025 253 T CB 1.152 70.224 68.868 0.339 0.000 1.079 253 T HN 0.659 nan 8.240 nan 0.000 0.516 254 Y N 1.729 121.975 120.300 -0.089 0.000 2.030 254 Y HA -0.224 4.327 4.550 0.000 0.000 0.274 254 Y C 2.722 178.495 175.900 -0.212 0.000 1.153 254 Y CA 2.415 60.112 58.100 -0.672 0.000 1.115 254 Y CB -0.925 37.281 38.460 -0.424 0.000 0.969 254 Y HN 0.786 nan 8.280 nan 0.000 0.488 255 T N 0.053 114.511 114.554 -0.160 0.000 2.665 255 T HA -0.248 4.103 4.350 0.001 0.000 0.268 255 T C 1.912 176.591 174.700 -0.035 0.000 1.035 255 T CA 1.523 63.545 62.100 -0.130 0.000 1.151 255 T CB -1.287 67.646 68.868 0.107 0.000 0.862 255 T HN 0.688 nan 8.240 nan 0.000 0.438 256 G N 1.364 110.195 108.800 0.052 0.000 2.574 256 G HA2 -0.202 3.758 3.960 0.001 0.000 0.220 256 G HA3 -0.202 3.758 3.960 0.001 0.000 0.220 256 G C 1.831 176.818 174.900 0.145 0.000 1.173 256 G CA 1.279 46.437 45.100 0.098 0.000 0.772 256 G HN 0.633 nan 8.290 nan 0.000 0.585 257 A N 0.680 123.551 122.820 0.086 0.000 1.877 257 A HA 0.032 4.352 4.320 0.001 0.000 0.216 257 A C 2.451 180.137 177.584 0.169 0.000 1.186 257 A CA 1.469 53.602 52.037 0.160 0.000 0.620 257 A CB -0.393 18.671 19.000 0.107 0.000 0.822 257 A HN 0.406 nan 8.150 nan 0.000 0.443 258 I N 0.389 120.943 120.570 -0.027 0.000 2.091 258 I HA -0.303 3.867 4.170 0.001 0.000 0.239 258 I C 2.338 178.565 176.117 0.184 0.000 1.061 258 I CA 1.471 62.775 61.300 0.006 0.000 1.317 258 I CB -0.523 37.381 38.000 -0.160 0.000 1.031 258 I HN 0.313 nan 8.210 nan 0.000 0.401 259 I N 0.484 121.177 120.570 0.205 0.000 2.145 259 I HA -0.369 3.801 4.170 0.001 0.000 0.244 259 I C 2.670 179.112 176.117 0.541 0.000 1.075 259 I CA 2.143 63.657 61.300 0.356 0.000 1.332 259 I CB -1.115 37.037 38.000 0.254 0.000 1.033 259 I HN 0.244 nan 8.210 nan 0.000 0.410 260 F N 1.263 121.432 119.950 0.365 0.000 2.084 260 F HA -0.240 4.287 4.527 0.001 0.000 0.296 260 F C 2.830 178.898 175.800 0.446 0.000 1.111 260 F CA 1.665 59.922 58.000 0.428 0.000 1.224 260 F CB -0.234 38.910 39.000 0.241 0.000 0.991 260 F HN -0.131 nan 8.300 nan 0.000 0.471 261 M N 0.390 120.187 119.600 0.328 0.000 2.113 261 M HA -0.312 4.168 4.480 0.001 0.000 0.255 261 M C 2.182 178.708 176.300 0.377 0.000 1.073 261 M CA 2.243 57.719 55.300 0.295 0.000 1.091 261 M CB -0.575 32.240 32.600 0.359 0.000 1.309 261 M HN 0.336 nan 8.290 nan 0.000 0.407 262 I N -0.749 120.016 120.570 0.325 0.000 2.335 262 I HA -0.339 3.831 4.170 0.001 0.000 0.251 262 I C 1.895 178.155 176.117 0.237 0.000 1.129 262 I CA 1.409 62.837 61.300 0.212 0.000 1.402 262 I CB -0.459 37.481 38.000 -0.100 0.000 1.069 262 I HN 0.305 nan 8.210 nan 0.000 0.424 263 Y N 0.436 120.833 120.300 0.161 0.000 2.165 263 Y HA -0.266 4.284 4.550 0.001 0.000 0.286 263 Y C 2.348 178.378 175.900 0.217 0.000 1.155 263 Y CA 1.484 59.694 58.100 0.183 0.000 1.164 263 Y CB -0.466 37.984 38.460 -0.017 0.000 0.978 263 Y HN 0.100 nan 8.280 nan 0.000 0.513 264 L N -1.884 119.494 121.223 0.258 0.000 2.083 264 L HA -0.244 4.096 4.340 0.001 0.000 0.209 264 L C 2.052 179.096 176.870 0.290 0.000 1.083 264 L CA 1.248 56.206 54.840 0.198 0.000 0.752 264 L CB -0.638 41.450 42.059 0.047 0.000 0.899 264 L HN 0.182 nan 8.230 nan 0.000 0.433 265 F N -1.452 118.649 119.950 0.252 0.000 2.186 265 F HA -0.231 4.296 4.527 0.000 0.000 0.299 265 F C 2.298 178.287 175.800 0.314 0.000 1.090 265 F CA 1.344 59.524 58.000 0.301 0.000 1.307 265 F CB -0.435 38.739 39.000 0.290 0.000 1.019 265 F HN -0.067 nan 8.300 nan 0.000 0.489 266 Y N -1.448 119.114 120.300 0.436 0.000 2.163 266 Y HA -0.254 4.297 4.550 0.001 0.000 0.288 266 Y C 2.317 178.401 175.900 0.307 0.000 1.136 266 Y CA 1.510 59.791 58.100 0.302 0.000 1.147 266 Y CB -1.024 37.529 38.460 0.156 0.000 0.987 266 Y HN 0.019 nan 8.280 nan 0.000 0.509 267 F N 0.124 120.289 119.950 0.358 0.000 2.043 267 F HA -0.305 4.222 4.527 0.001 0.000 0.297 267 F C 2.259 178.196 175.800 0.228 0.000 1.121 267 F CA 1.814 59.961 58.000 0.245 0.000 1.199 267 F CB -0.831 38.277 39.000 0.180 0.000 0.968 267 F HN -0.187 nan 8.300 nan 0.000 0.478 268 V N 0.532 120.635 119.914 0.315 0.000 2.287 268 V HA -0.334 3.787 4.120 0.001 0.000 0.248 268 V C 2.732 179.039 176.094 0.355 0.000 1.053 268 V CA 1.805 64.243 62.300 0.230 0.000 1.027 268 V CB -1.790 30.112 31.823 0.131 0.000 0.646 268 V HN 0.528 nan 8.190 nan 0.000 0.447 269 A N 0.042 123.189 122.820 0.544 0.000 1.909 269 A HA -0.277 4.043 4.320 0.001 0.000 0.221 269 A C 2.436 180.127 177.584 0.180 0.000 1.223 269 A CA 2.776 55.017 52.037 0.340 0.000 0.658 269 A CB -1.113 18.037 19.000 0.250 0.000 0.831 269 A HN 0.332 nan 8.150 nan 0.000 0.462 270 V N 0.653 120.635 119.914 0.113 0.000 2.252 270 V HA -0.316 3.804 4.120 0.001 0.000 0.249 270 V C 2.493 178.582 176.094 -0.008 0.000 1.056 270 V CA 2.071 64.390 62.300 0.032 0.000 1.022 270 V CB -0.711 31.093 31.823 -0.031 0.000 0.641 270 V HN 0.566 nan 8.190 nan 0.000 0.445 271 I N -0.117 120.384 120.570 -0.114 0.000 2.091 271 I HA -0.271 3.900 4.170 0.001 0.000 0.239 271 I C 2.635 178.768 176.117 0.026 0.000 1.061 271 I CA 2.036 63.282 61.300 -0.090 0.000 1.317 271 I CB -1.425 36.507 38.000 -0.114 0.000 1.031 271 I HN 0.463 nan 8.210 nan 0.000 0.401 272 E N 1.364 121.626 120.200 0.104 0.000 2.070 272 E HA -0.199 4.151 4.350 0.001 0.000 0.197 272 E C 2.381 179.056 176.600 0.126 0.000 1.004 272 E CA 1.563 58.040 56.400 0.128 0.000 0.805 272 E CB -0.179 29.646 29.700 0.209 0.000 0.744 272 E HN 0.273 nan 8.360 nan 0.000 0.451 273 V N 0.939 120.946 119.914 0.154 0.000 2.380 273 V HA -0.285 3.836 4.120 0.001 0.000 0.251 273 V C 2.453 178.639 176.094 0.153 0.000 1.063 273 V CA 2.262 64.666 62.300 0.173 0.000 1.055 273 V CB -0.723 31.209 31.823 0.183 0.000 0.657 273 V HN 0.359 nan 8.190 nan 0.000 0.455 274 T N -0.659 113.963 114.554 0.113 0.000 2.737 274 T HA -0.142 4.208 4.350 0.001 0.000 0.265 274 T C 1.907 176.618 174.700 0.019 0.000 1.038 274 T CA 1.583 63.708 62.100 0.043 0.000 1.144 274 T CB -0.194 68.695 68.868 0.035 0.000 0.866 274 T HN 0.285 nan 8.240 nan 0.000 0.434 275 V N 1.630 121.558 119.914 0.024 0.000 2.261 275 V HA -0.226 3.894 4.120 0.001 0.000 0.246 275 V C 2.731 178.862 176.094 0.061 0.000 1.047 275 V CA 1.849 64.165 62.300 0.027 0.000 1.015 275 V CB -0.741 31.085 31.823 0.006 0.000 0.642 275 V HN 0.494 nan 8.190 nan 0.000 0.446 276 Q N -0.303 119.526 119.800 0.049 0.000 2.062 276 Q HA -0.365 3.976 4.340 0.001 0.000 0.209 276 Q C 2.263 178.275 176.000 0.020 0.000 0.996 276 Q CA 2.838 58.665 55.803 0.040 0.000 0.859 276 Q CB -0.332 28.443 28.738 0.062 0.000 0.920 276 Q HN 0.860 nan 8.270 nan 0.000 0.415 277 H N -0.932 118.065 119.070 -0.121 0.000 2.293 277 H HA -0.202 4.355 4.556 0.001 0.000 0.300 277 H C 1.844 177.082 175.328 -0.151 0.000 1.082 277 H CA 2.251 58.153 56.048 -0.243 0.000 1.308 277 H CB -0.703 28.603 29.762 -0.759 0.000 1.375 277 H HN 0.433 nan 8.280 nan 0.000 0.495 278 Y N 0.468 120.613 120.300 -0.258 0.000 2.114 278 Y HA -0.277 4.274 4.550 0.001 0.000 0.282 278 Y C 2.314 178.091 175.900 -0.204 0.000 1.165 278 Y CA 2.065 60.026 58.100 -0.231 0.000 1.148 278 Y CB -0.311 38.088 38.460 -0.101 0.000 0.972 278 Y HN 0.226 nan 8.280 nan 0.000 0.504 279 L N 0.258 121.485 121.223 0.006 0.000 2.017 279 L HA -0.249 4.092 4.340 0.001 0.000 0.208 279 L C 2.555 179.334 176.870 -0.152 0.000 1.073 279 L CA 1.984 56.792 54.840 -0.054 0.000 0.745 279 L CB -0.692 41.373 42.059 0.009 0.000 0.894 279 L HN 0.171 nan 8.230 nan 0.000 0.432 280 K N 0.406 120.709 120.400 -0.162 0.000 2.044 280 K HA -0.195 4.125 4.320 0.001 0.000 0.210 280 K C 1.886 178.345 176.600 -0.236 0.000 1.049 280 K CA 1.820 58.004 56.287 -0.172 0.000 0.927 280 K CB -0.228 32.186 32.500 -0.143 0.000 0.713 280 K HN 0.072 nan 8.250 nan 0.000 0.443 281 V N 1.267 120.955 119.914 -0.377 0.000 2.867 281 V HA -0.143 3.978 4.120 0.001 0.000 0.260 281 V C 1.761 177.683 176.094 -0.287 0.000 1.099 281 V CA 1.841 63.931 62.300 -0.351 0.000 1.122 281 V CB -0.419 31.130 31.823 -0.457 0.000 0.708 281 V HN 0.427 nan 8.190 nan 0.000 0.490 282 E N -0.709 119.308 120.200 -0.305 0.000 2.496 282 E HA 0.152 4.502 4.350 0.001 0.000 0.200 282 E C 0.606 177.110 176.600 -0.160 0.000 1.016 282 E CA 0.102 56.343 56.400 -0.264 0.000 0.962 282 E CB 0.265 29.759 29.700 -0.343 0.000 1.071 282 E HN 0.413 nan 8.360 nan 0.000 0.457 283 S N 1.090 116.706 115.700 -0.141 0.000 3.641 283 S HA -0.202 4.268 4.470 0.001 0.000 0.346 283 S C -0.198 174.357 174.600 -0.075 0.000 1.074 283 S CA 1.178 59.322 58.200 -0.094 0.000 1.026 283 S CB -1.079 62.075 63.200 -0.076 0.000 0.908 283 S HN 0.638 nan 8.310 nan 0.000 0.479 284 Q N -2.039 117.714 119.800 -0.078 0.000 3.064 284 Q HA 0.391 4.732 4.340 0.001 0.000 0.258 284 Q C -2.807 173.166 176.000 -0.045 0.000 0.972 284 Q CA -1.874 53.898 55.803 -0.052 0.000 0.761 284 Q CB 1.206 29.921 28.738 -0.039 0.000 1.281 284 Q HN 0.155 nan 8.270 nan 0.000 0.455 285 P HA -0.074 nan 4.420 nan 0.000 0.223 285 P C 1.096 178.380 177.300 -0.027 0.000 1.151 285 P CA 1.371 64.451 63.100 -0.035 0.000 0.787 285 P CB 0.317 32.000 31.700 -0.029 0.000 0.788 286 A N -0.080 122.725 122.820 -0.025 0.000 1.970 286 A HA -0.105 4.215 4.320 0.001 0.000 0.216 286 A C 2.221 179.790 177.584 -0.025 0.000 1.170 286 A CA 0.866 52.889 52.037 -0.023 0.000 0.645 286 A CB -0.638 18.350 19.000 -0.020 0.000 0.816 286 A HN 0.037 nan 8.150 nan 0.000 0.447 287 R N -0.256 120.230 120.500 -0.023 0.000 2.066 287 R HA -0.051 4.289 4.340 0.001 0.000 0.232 287 R C 2.542 178.827 176.300 -0.025 0.000 1.131 287 R CA 1.171 57.258 56.100 -0.022 0.000 0.955 287 R CB -0.651 29.641 30.300 -0.014 0.000 0.851 287 R HN 0.475 nan 8.270 nan 0.000 0.432 288 A N 1.934 124.741 122.820 -0.021 0.000 1.869 288 A HA -0.245 4.075 4.320 0.001 0.000 0.218 288 A C 2.481 180.046 177.584 -0.031 0.000 1.203 288 A CA 2.260 54.285 52.037 -0.019 0.000 0.638 288 A CB -0.960 18.029 19.000 -0.018 0.000 0.831 288 A HN 0.423 nan 8.150 nan 0.000 0.450 289 A N -0.269 122.532 122.820 -0.032 0.000 1.986 289 A HA -0.150 4.170 4.320 0.001 0.000 0.220 289 A C 2.409 179.957 177.584 -0.061 0.000 1.171 289 A CA 2.740 54.752 52.037 -0.041 0.000 0.640 289 A CB -0.831 18.151 19.000 -0.031 0.000 0.811 289 A HN 1.183 nan 8.150 nan 0.000 0.451 290 S N -1.190 114.476 115.700 -0.055 0.000 2.503 290 S HA 0.172 4.642 4.470 0.001 0.000 0.215 290 S C 1.694 176.244 174.600 -0.083 0.000 1.003 290 S CA 0.562 58.722 58.200 -0.066 0.000 0.910 290 S CB -0.487 62.683 63.200 -0.051 0.000 0.790 290 S HN 0.455 nan 8.310 nan 0.000 0.514 291 I N 2.449 122.975 120.570 -0.074 0.000 2.252 291 I HA -0.149 4.021 4.170 0.001 0.000 0.245 291 I C 2.534 178.565 176.117 -0.142 0.000 1.102 291 I CA 1.527 62.775 61.300 -0.087 0.000 1.385 291 I CB -0.807 37.160 38.000 -0.054 0.000 1.064 291 I HN 0.333 nan 8.210 nan 0.000 0.414 292 T N 0.143 114.616 114.554 -0.136 0.000 2.821 292 T HA -0.117 4.233 4.350 0.001 0.000 0.267 292 T C 2.026 176.544 174.700 -0.302 0.000 1.046 292 T CA 1.002 62.983 62.100 -0.199 0.000 1.139 292 T CB -0.249 68.547 68.868 -0.121 0.000 0.871 292 T HN 0.278 nan 8.240 nan 0.000 0.454 293 R N 0.840 121.205 120.500 -0.225 0.000 2.092 293 R HA 0.082 4.422 4.340 0.001 0.000 0.231 293 R C 2.852 179.015 176.300 -0.229 0.000 1.119 293 R CA 1.137 57.098 56.100 -0.232 0.000 0.970 293 R CB -0.444 29.772 30.300 -0.140 0.000 0.864 293 R HN 0.397 nan 8.270 nan 0.000 0.440 294 A N 0.594 123.297 122.820 -0.196 0.000 1.877 294 A HA -0.157 4.163 4.320 0.001 0.000 0.216 294 A C 2.199 179.636 177.584 -0.247 0.000 1.186 294 A CA 1.810 53.740 52.037 -0.178 0.000 0.620 294 A CB -0.538 18.379 19.000 -0.139 0.000 0.822 294 A HN 0.239 nan 8.150 nan 0.000 0.443 295 S N -0.250 115.237 115.700 -0.355 0.000 2.383 295 S HA -0.210 4.260 4.470 0.001 0.000 0.229 295 S C 1.959 176.141 174.600 -0.697 0.000 1.030 295 S CA 1.515 59.393 58.200 -0.536 0.000 1.002 295 S CB -0.386 62.216 63.200 -0.996 0.000 0.829 295 S HN 0.601 nan 8.310 nan 0.000 0.467 296 R N 0.333 120.428 120.500 -0.675 0.000 2.133 296 R HA -0.103 4.238 4.340 0.001 0.000 0.247 296 R C 1.916 178.114 176.300 -0.169 0.000 1.151 296 R CA 1.580 57.377 56.100 -0.505 0.000 0.971 296 R CB -0.421 29.482 30.300 -0.663 0.000 0.866 296 R HN 0.430 nan 8.270 nan 0.000 0.447 297 I N -0.658 119.820 120.570 -0.154 0.000 2.556 297 I HA -0.035 4.135 4.170 0.001 0.000 0.251 297 I C 2.470 178.540 176.117 -0.078 0.000 1.105 297 I CA 0.605 61.867 61.300 -0.064 0.000 1.436 297 I CB -0.249 37.723 38.000 -0.047 0.000 1.139 297 I HN 0.089 nan 8.210 nan 0.000 0.438 298 A N 1.048 123.796 122.820 -0.121 0.000 1.873 298 A HA -0.246 4.074 4.320 0.001 0.000 0.218 298 A C 2.176 179.670 177.584 -0.150 0.000 1.193 298 A CA 1.776 53.728 52.037 -0.141 0.000 0.629 298 A CB -1.200 17.680 19.000 -0.200 0.000 0.826 298 A HN 0.322 nan 8.150 nan 0.000 0.447 299 F N 0.293 120.019 119.950 -0.374 0.000 2.046 299 F HA -0.119 4.408 4.527 0.000 0.000 0.297 299 F C -0.067 175.509 175.800 -0.374 0.000 1.123 299 F CA 2.363 60.108 58.000 -0.427 0.000 1.199 299 F CB -1.306 37.178 39.000 -0.860 0.000 0.972 299 F HN 0.200 nan 8.300 nan 0.000 0.474 300 P HA -0.146 nan 4.420 nan 0.000 0.215 300 P C 1.968 179.378 177.300 0.183 0.000 1.157 300 P CA 1.420 64.528 63.100 0.012 0.000 0.868 300 P CB -0.132 31.610 31.700 0.071 0.000 0.788 301 V N -0.218 119.750 119.914 0.091 0.000 2.255 301 V HA -0.203 3.917 4.120 0.001 0.000 0.247 301 V C 2.511 178.683 176.094 0.130 0.000 1.051 301 V CA 1.914 64.269 62.300 0.093 0.000 1.018 301 V CB -1.161 30.681 31.823 0.031 0.000 0.641 301 V HN -0.057 nan 8.190 nan 0.000 0.445 302 V N -0.900 119.088 119.914 0.123 0.000 2.626 302 V HA -0.226 3.894 4.120 0.001 0.000 0.252 302 V C 2.044 178.358 176.094 0.366 0.000 1.067 302 V CA 2.047 64.438 62.300 0.151 0.000 1.081 302 V CB -0.784 31.051 31.823 0.021 0.000 0.686 302 V HN 0.586 nan 8.190 nan 0.000 0.468 303 F N -0.193 119.974 119.950 0.362 0.000 2.146 303 F HA -0.116 4.411 4.527 0.000 0.000 0.298 303 F C 2.153 178.071 175.800 0.197 0.000 1.096 303 F CA 1.461 59.645 58.000 0.305 0.000 1.275 303 F CB 0.023 39.138 39.000 0.192 0.000 1.008 303 F HN 0.028 nan 8.300 nan 0.000 0.480 304 L N 0.244 121.595 121.223 0.213 0.000 2.005 304 L HA -0.203 4.138 4.340 0.001 0.000 0.207 304 L C 2.295 179.182 176.870 0.029 0.000 1.072 304 L CA 1.596 56.493 54.840 0.094 0.000 0.744 304 L CB -0.779 41.372 42.059 0.154 0.000 0.895 304 L HN 0.256 nan 8.230 nan 0.000 0.433 305 L N -0.009 121.250 121.223 0.060 0.000 1.990 305 L HA -0.244 4.096 4.340 0.001 0.000 0.213 305 L C 2.890 179.782 176.870 0.036 0.000 1.072 305 L CA 1.673 56.538 54.840 0.041 0.000 0.755 305 L CB -1.048 41.035 42.059 0.041 0.000 0.889 305 L HN 0.337 nan 8.230 nan 0.000 0.432 306 A N 0.115 122.967 122.820 0.052 0.000 1.940 306 A HA -0.261 4.059 4.320 0.001 0.000 0.219 306 A C 1.979 179.570 177.584 0.011 0.000 1.176 306 A CA 2.368 54.444 52.037 0.066 0.000 0.631 306 A CB -0.794 18.298 19.000 0.153 0.000 0.814 306 A HN 0.501 nan 8.150 nan 0.000 0.446 307 N N -0.453 118.178 118.700 -0.116 0.000 2.142 307 N HA -0.023 4.717 4.740 0.001 0.000 0.186 307 N C 1.539 177.076 175.510 0.045 0.000 1.023 307 N CA 1.363 54.352 53.050 -0.102 0.000 0.852 307 N CB -0.287 38.040 38.487 -0.266 0.000 0.998 307 N HN 0.530 nan 8.380 nan 0.000 0.424 308 I N 0.614 121.209 120.570 0.041 0.000 2.179 308 I HA -0.256 3.914 4.170 0.001 0.000 0.242 308 I C 1.774 177.980 176.117 0.148 0.000 1.088 308 I CA 0.989 62.338 61.300 0.082 0.000 1.357 308 I CB -0.247 37.779 38.000 0.043 0.000 1.051 308 I HN 0.155 nan 8.210 nan 0.000 0.409 309 I N 0.359 121.003 120.570 0.123 0.000 2.151 309 I HA -0.350 3.821 4.170 0.001 0.000 0.243 309 I C 2.506 178.797 176.117 0.290 0.000 1.080 309 I CA 1.622 63.029 61.300 0.177 0.000 1.339 309 I CB -0.407 37.671 38.000 0.129 0.000 1.039 309 I HN 0.228 nan 8.210 nan 0.000 0.409 310 L N 0.393 121.779 121.223 0.272 0.000 2.017 310 L HA -0.231 4.109 4.340 0.001 0.000 0.208 310 L C 2.870 180.006 176.870 0.444 0.000 1.073 310 L CA 1.521 56.593 54.840 0.385 0.000 0.745 310 L CB -0.690 41.574 42.059 0.340 0.000 0.894 310 L HN 0.278 nan 8.230 nan 0.000 0.432 311 A N -0.472 122.565 122.820 0.361 0.000 1.933 311 A HA -0.279 4.042 4.320 0.001 0.000 0.218 311 A C 2.137 179.915 177.584 0.324 0.000 1.175 311 A CA 1.550 53.776 52.037 0.316 0.000 0.628 311 A CB -0.787 18.310 19.000 0.162 0.000 0.814 311 A HN 0.430 nan 8.150 nan 0.000 0.444 312 F N 0.627 120.671 119.950 0.156 0.000 2.084 312 F HA -0.128 4.399 4.527 0.001 0.000 0.296 312 F C 1.951 177.811 175.800 0.100 0.000 1.111 312 F CA 1.817 59.882 58.000 0.108 0.000 1.224 312 F CB -0.256 38.786 39.000 0.070 0.000 0.991 312 F HN 0.132 nan 8.300 nan 0.000 0.471 313 L N -0.972 120.368 121.223 0.194 0.000 2.079 313 L HA -0.252 4.088 4.340 0.001 0.000 0.210 313 L C 2.272 179.023 176.870 -0.198 0.000 1.081 313 L CA 1.494 56.323 54.840 -0.018 0.000 0.752 313 L CB -0.816 41.301 42.059 0.096 0.000 0.896 313 L HN 0.180 nan 8.230 nan 0.000 0.433 314 F N -2.000 117.822 119.950 -0.214 0.000 2.664 314 F HA 0.110 4.637 4.527 0.000 0.000 0.296 314 F C 0.828 176.160 175.800 -0.781 0.000 1.125 314 F CA 0.100 57.797 58.000 -0.505 0.000 1.444 314 F CB 0.345 38.937 39.000 -0.681 0.000 1.114 314 F HN -0.153 nan 8.300 nan 0.000 0.576 315 F N 0.000 119.873 119.950 -0.128 0.000 2.286 315 F HA 0.000 4.527 4.527 0.001 0.000 0.279 315 F CA 0.000 57.893 58.000 -0.178 0.000 1.383 315 F CB 0.000 38.867 39.000 -0.221 0.000 1.145 315 F HN 0.000 nan 8.300 nan 0.000 0.574