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 2ok7_1_A DATA FIRST_RESID 5 DATA SEQUENCE NFINLYTVKN PLKCKIVDKI NLVRPNSPNE VYHLEINHNG LFKYLEGHTC DATA SEQUENCE GIIPYYNXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX KKQRCARLYS DATA SEQUENCE ISSSNNMENL SVAIKIHKYE QXXXXXXXXN YGYCSGFIKN LKINDDIYLT DATA SEQUENCE GAHGYFNLPN DAIQKNTNFI FIATGTGISP YISFLKKLFA YDKNNLYXXN DATA SEQUENCE SNYTGYITIY YGVYNEDSIL YLNELEYFQK MYPNNINIHY VFSYKQNSDA DATA SEQUENCE TSFYVQDEIY KRKTEFLNLF NNYKCELYIC GHKSIRYKVM DILKXXXXXX DATA SEQUENCE XKKKKRVHVE VY 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 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.376 175.510 -0.223 0.000 1.280 5 N CA 0.000 52.831 53.050 -0.365 0.000 0.885 5 N CB 0.000 38.386 38.487 -0.169 0.000 1.341 6 F N -0.100 119.814 119.950 -0.060 0.000 2.727 6 F HA 0.423 4.950 4.527 0.000 0.000 0.302 6 F C 0.816 176.449 175.800 -0.278 0.000 1.097 6 F CA -0.579 57.329 58.000 -0.153 0.000 1.330 6 F CB 0.410 39.347 39.000 -0.105 0.000 1.084 6 F HN 0.173 nan 8.300 nan 0.000 0.578 7 I N 1.283 121.779 120.570 -0.122 0.000 2.533 7 I HA -0.034 4.136 4.170 0.000 0.000 0.284 7 I C 0.461 176.452 176.117 -0.210 0.000 1.109 7 I CA 0.653 61.802 61.300 -0.251 0.000 1.412 7 I CB 0.027 37.900 38.000 -0.213 0.000 1.396 7 I HN 0.264 nan 8.210 nan 0.000 0.543 8 N N 3.686 122.209 118.700 -0.295 0.000 2.735 8 N HA -0.216 4.524 4.740 0.000 0.000 0.248 8 N C 0.806 176.199 175.510 -0.196 0.000 1.083 8 N CA 0.002 52.921 53.050 -0.219 0.000 0.703 8 N CB -0.919 37.504 38.487 -0.107 0.000 1.005 8 N HN 0.549 nan 8.380 nan 0.000 0.550 9 L N -1.144 119.913 121.223 -0.276 0.000 2.141 9 L HA -0.068 4.272 4.340 0.000 0.000 0.209 9 L C 0.264 176.773 176.870 -0.602 0.000 1.094 9 L CA 1.315 55.893 54.840 -0.437 0.000 0.763 9 L CB -0.113 41.612 42.059 -0.555 0.000 0.908 9 L HN 0.252 nan 8.230 nan 0.000 0.437 10 Y N -1.208 119.037 120.300 -0.092 0.000 2.462 10 Y HA 0.468 5.018 4.550 0.000 0.000 0.346 10 Y C 0.439 176.341 175.900 0.003 0.000 0.976 10 Y CA -1.107 56.985 58.100 -0.013 0.000 1.044 10 Y CB 1.756 40.248 38.460 0.054 0.000 1.230 10 Y HN -0.174 nan 8.280 nan 0.000 0.455 11 T N -3.087 111.568 114.554 0.168 0.000 2.742 11 T HA 0.362 4.712 4.350 0.000 0.000 0.282 11 T C 0.828 175.570 174.700 0.070 0.000 1.025 11 T CA -0.349 61.818 62.100 0.111 0.000 1.020 11 T CB 0.754 69.663 68.868 0.068 0.000 1.317 11 T HN 0.484 nan 8.240 nan 0.000 0.538 12 V N -0.168 119.765 119.914 0.032 0.000 2.594 12 V HA -0.103 4.017 4.120 0.000 0.000 0.253 12 V C 2.236 178.314 176.094 -0.027 0.000 1.069 12 V CA 1.359 63.636 62.300 -0.038 0.000 1.082 12 V CB -1.440 30.374 31.823 -0.015 0.000 0.680 12 V HN 0.878 nan 8.190 nan 0.000 0.469 13 K N 1.273 121.690 120.400 0.028 0.000 2.057 13 K HA 0.008 4.328 4.320 0.000 0.000 0.206 13 K C 0.410 177.055 176.600 0.074 0.000 1.050 13 K CA 1.293 57.613 56.287 0.055 0.000 0.935 13 K CB -0.287 32.243 32.500 0.050 0.000 0.715 13 K HN 0.478 nan 8.250 nan 0.000 0.439 14 N N 1.615 120.364 118.700 0.082 0.000 2.790 14 N HA 0.255 4.995 4.740 0.000 0.000 0.256 14 N C -2.868 172.756 175.510 0.190 0.000 1.409 14 N CA -1.087 52.044 53.050 0.135 0.000 0.799 14 N CB 1.673 40.244 38.487 0.140 0.000 1.170 14 N HN 0.016 nan 8.380 nan 0.000 0.507 15 P HA 0.203 nan 4.420 nan 0.000 0.276 15 P C -0.218 177.134 177.300 0.087 0.000 1.244 15 P CA -0.693 62.442 63.100 0.059 0.000 0.801 15 P CB 1.132 32.730 31.700 -0.169 0.000 1.006 16 L N 1.948 123.083 121.223 -0.147 0.000 2.265 16 L HA 0.297 4.637 4.340 0.000 0.000 0.288 16 L C 0.396 177.162 176.870 -0.173 0.000 1.058 16 L CA -0.278 54.377 54.840 -0.308 0.000 0.809 16 L CB -0.001 41.558 42.059 -0.833 0.000 1.179 16 L HN 0.205 nan 8.230 nan 0.000 0.429 17 K N 5.225 125.540 120.400 -0.142 0.000 2.378 17 K HA 0.288 4.608 4.320 0.000 0.000 0.288 17 K C -1.203 175.208 176.600 -0.315 0.000 1.057 17 K CA -0.270 55.765 56.287 -0.420 0.000 0.971 17 K CB 0.034 32.401 32.500 -0.222 0.000 0.975 17 K HN 0.761 nan 8.250 nan 0.000 0.475 18 C N 3.286 122.359 119.300 -0.378 0.000 2.973 18 C HA 0.577 5.037 4.460 0.000 0.000 0.329 18 C C -0.816 174.041 174.990 -0.222 0.000 1.327 18 C CA -1.027 57.853 59.018 -0.229 0.000 1.632 18 C CB 1.776 29.397 27.740 -0.198 0.000 2.098 18 C HN 0.746 nan 8.230 nan 0.000 0.469 19 K N 1.018 121.325 120.400 -0.155 0.000 2.422 19 K HA 0.542 4.862 4.320 0.000 0.000 0.251 19 K C -1.244 175.280 176.600 -0.126 0.000 0.933 19 K CA -0.515 55.691 56.287 -0.136 0.000 0.798 19 K CB 1.699 34.134 32.500 -0.108 0.000 1.238 19 K HN 0.430 nan 8.250 nan 0.000 0.428 20 I N 3.483 123.973 120.570 -0.133 0.000 2.452 20 I HA -0.018 4.152 4.170 0.000 0.000 0.287 20 I C 1.274 177.326 176.117 -0.108 0.000 1.079 20 I CA 0.264 61.481 61.300 -0.138 0.000 1.387 20 I CB 0.994 38.891 38.000 -0.172 0.000 1.404 20 I HN 0.489 nan 8.210 nan 0.000 0.522 21 V N 5.117 124.976 119.914 -0.092 0.000 2.492 21 V HA 0.082 4.202 4.120 0.000 0.000 0.241 21 V C 0.632 176.693 176.094 -0.054 0.000 1.041 21 V CA 1.182 63.444 62.300 -0.064 0.000 1.057 21 V CB 0.003 31.799 31.823 -0.046 0.000 0.711 21 V HN 0.720 nan 8.190 nan 0.000 0.468 22 D N -0.699 119.672 120.400 -0.048 0.000 2.547 22 D HA 0.402 5.042 4.640 0.000 0.000 0.231 22 D C -0.983 175.288 176.300 -0.048 0.000 1.099 22 D CA -0.502 53.482 54.000 -0.027 0.000 0.901 22 D CB 2.391 43.212 40.800 0.034 0.000 1.478 22 D HN 0.043 nan 8.370 nan 0.000 0.471 23 K N 2.723 123.099 120.400 -0.041 0.000 2.705 23 K HA 0.406 4.726 4.320 0.000 0.000 0.238 23 K C -1.383 175.236 176.600 0.031 0.000 0.996 23 K CA -0.435 55.816 56.287 -0.060 0.000 1.007 23 K CB 0.463 32.843 32.500 -0.200 0.000 1.206 23 K HN 0.375 nan 8.250 nan 0.000 0.488 24 I N 2.992 123.643 120.570 0.135 0.000 2.378 24 I HA 0.161 4.331 4.170 0.000 0.000 0.291 24 I C -0.060 176.157 176.117 0.167 0.000 0.992 24 I CA -1.024 60.351 61.300 0.126 0.000 1.154 24 I CB 1.542 39.585 38.000 0.071 0.000 1.315 24 I HN 0.511 nan 8.210 nan 0.000 0.448 25 N N 6.423 125.205 118.700 0.137 0.000 2.427 25 N HA 0.069 4.809 4.740 0.000 0.000 0.269 25 N C 0.587 176.031 175.510 -0.110 0.000 1.235 25 N CA 0.406 53.437 53.050 -0.032 0.000 0.934 25 N CB 0.710 39.171 38.487 -0.044 0.000 1.121 25 N HN 0.654 nan 8.380 nan 0.000 0.480 26 L N 2.755 123.876 121.223 -0.170 0.000 2.291 26 L HA 0.002 4.342 4.340 0.000 0.000 0.214 26 L C 0.560 177.331 176.870 -0.165 0.000 1.120 26 L CA 0.298 55.015 54.840 -0.204 0.000 0.799 26 L CB -0.083 41.809 42.059 -0.279 0.000 0.925 26 L HN 0.508 nan 8.230 nan 0.000 0.446 27 V N -2.235 117.583 119.914 -0.159 0.000 2.743 27 V HA 0.416 4.536 4.120 0.000 0.000 0.301 27 V C 0.119 176.151 176.094 -0.104 0.000 1.057 27 V CA -1.079 61.148 62.300 -0.121 0.000 1.006 27 V CB 1.492 33.239 31.823 -0.126 0.000 1.024 27 V HN 0.071 nan 8.190 nan 0.000 0.473 28 R N 3.352 123.802 120.500 -0.084 0.000 2.549 28 R HA 0.516 4.856 4.340 0.000 0.000 0.267 28 R C -1.641 174.614 176.300 -0.076 0.000 1.045 28 R CA -1.814 54.243 56.100 -0.073 0.000 1.115 28 R CB 0.662 30.923 30.300 -0.065 0.000 1.121 28 R HN 0.612 nan 8.270 nan 0.000 0.543 29 P HA -0.073 nan 4.420 nan 0.000 0.234 29 P C -0.575 176.683 177.300 -0.071 0.000 1.167 29 P CA 1.111 64.172 63.100 -0.065 0.000 0.763 29 P CB 0.195 31.865 31.700 -0.050 0.000 0.835 30 N N -0.589 118.067 118.700 -0.074 0.000 2.313 30 N HA 0.038 4.778 4.740 0.000 0.000 0.207 30 N C 0.136 175.594 175.510 -0.087 0.000 1.141 30 N CA -0.088 52.915 53.050 -0.079 0.000 0.830 30 N CB 0.037 38.478 38.487 -0.076 0.000 1.008 30 N HN -0.012 nan 8.380 nan 0.000 0.481 31 S N 0.988 116.629 115.700 -0.098 0.000 2.462 31 S HA 0.293 4.763 4.470 0.000 0.000 0.294 31 S C -1.599 172.897 174.600 -0.172 0.000 1.144 31 S CA -1.673 56.456 58.200 -0.118 0.000 1.088 31 S CB 0.858 63.998 63.200 -0.099 0.000 1.009 31 S HN 0.101 nan 8.310 nan 0.000 0.484 32 P HA 0.101 nan 4.420 nan 0.000 0.245 32 P C -0.393 176.784 177.300 -0.207 0.000 1.212 32 P CA 0.161 63.097 63.100 -0.273 0.000 0.774 32 P CB 0.044 31.473 31.700 -0.452 0.000 0.999 33 N N 0.967 119.557 118.700 -0.184 0.000 2.482 33 N HA 0.198 4.938 4.740 0.000 0.000 0.279 33 N C -0.306 175.113 175.510 -0.152 0.000 1.182 33 N CA -0.176 52.788 53.050 -0.144 0.000 0.969 33 N CB 1.391 39.812 38.487 -0.111 0.000 1.201 33 N HN 0.085 nan 8.380 nan 0.000 0.523 34 E N 0.811 120.912 120.200 -0.165 0.000 2.255 34 E HA 0.396 4.746 4.350 0.000 0.000 0.256 34 E C -1.784 174.626 176.600 -0.316 0.000 0.887 34 E CA -0.522 55.729 56.400 -0.249 0.000 0.782 34 E CB 0.919 30.512 29.700 -0.179 0.000 1.214 34 E HN 0.172 nan 8.360 nan 0.000 0.417 35 V N 5.260 124.927 119.914 -0.413 0.000 2.531 35 V HA 0.386 4.506 4.120 0.000 0.000 0.301 35 V C -1.154 174.657 176.094 -0.471 0.000 1.034 35 V CA -0.717 61.388 62.300 -0.324 0.000 0.865 35 V CB 1.186 32.909 31.823 -0.167 0.000 0.995 35 V HN 0.596 nan 8.190 nan 0.000 0.424 36 Y N 2.386 122.635 120.300 -0.086 0.000 2.360 36 Y HA 0.537 5.087 4.550 -0.000 0.000 0.337 36 Y C 0.200 176.061 175.900 -0.066 0.000 1.039 36 Y CA -0.575 57.474 58.100 -0.085 0.000 1.109 36 Y CB 1.481 39.868 38.460 -0.121 0.000 1.201 36 Y HN 0.768 nan 8.280 nan 0.000 0.458 37 H N 3.541 122.623 119.070 0.020 0.000 2.562 37 H HA 0.532 5.088 4.556 0.000 0.000 0.314 37 H C -1.475 173.847 175.328 -0.011 0.000 1.079 37 H CA -0.390 55.648 56.048 -0.016 0.000 1.349 37 H CB 0.520 30.248 29.762 -0.057 0.000 1.432 37 H HN 0.609 nan 8.280 nan 0.000 0.479 38 L N 4.882 125.871 121.223 -0.391 0.000 2.296 38 L HA 0.314 4.654 4.340 0.000 0.000 0.286 38 L C 0.054 176.655 176.870 -0.448 0.000 1.023 38 L CA -0.585 54.055 54.840 -0.334 0.000 0.812 38 L CB 1.657 43.550 42.059 -0.278 0.000 1.223 38 L HN 0.684 nan 8.230 nan 0.000 0.421 39 E N 4.220 124.273 120.200 -0.245 0.000 2.115 39 E HA 0.441 4.791 4.350 0.000 0.000 0.282 39 E C -1.144 175.385 176.600 -0.119 0.000 0.987 39 E CA -0.510 55.807 56.400 -0.138 0.000 0.797 39 E CB 1.083 30.787 29.700 0.006 0.000 1.086 39 E HN 0.468 nan 8.360 nan 0.000 0.397 40 I N 4.362 124.864 120.570 -0.112 0.000 2.382 40 I HA 0.157 4.327 4.170 0.000 0.000 0.286 40 I C -0.168 175.936 176.117 -0.021 0.000 1.002 40 I CA -0.868 60.369 61.300 -0.104 0.000 1.135 40 I CB 1.382 39.280 38.000 -0.170 0.000 1.288 40 I HN 0.404 nan 8.210 nan 0.000 0.448 41 N N 4.855 123.522 118.700 -0.054 0.000 2.411 41 N HA 0.087 4.827 4.740 0.000 0.000 0.259 41 N C 0.273 175.748 175.510 -0.059 0.000 1.103 41 N CA -0.113 52.891 53.050 -0.077 0.000 0.954 41 N CB 0.404 38.834 38.487 -0.094 0.000 1.085 41 N HN 0.574 nan 8.380 nan 0.000 0.485 42 H N 1.400 120.430 119.070 -0.067 0.000 2.592 42 H HA 0.434 4.990 4.556 0.000 0.000 0.279 42 H C -0.009 175.308 175.328 -0.018 0.000 1.089 42 H CA -0.623 55.387 56.048 -0.063 0.000 1.150 42 H CB -0.190 29.553 29.762 -0.033 0.000 1.575 42 H HN 0.451 nan 8.280 nan 0.000 0.547 43 N N 0.822 119.399 118.700 -0.203 0.000 2.681 43 N HA -0.204 4.536 4.740 0.000 0.000 0.250 43 N C 1.218 176.654 175.510 -0.124 0.000 1.133 43 N CA 1.403 54.369 53.050 -0.140 0.000 0.732 43 N CB -1.262 37.195 38.487 -0.050 0.000 1.107 43 N HN 0.970 nan 8.380 nan 0.000 0.559 44 G N -0.953 107.676 108.800 -0.285 0.000 2.159 44 G HA2 -0.316 3.644 3.960 0.000 0.000 0.256 44 G HA3 -0.316 3.644 3.960 0.000 0.000 0.256 44 G C 0.732 175.762 174.900 0.217 0.000 0.977 44 G CA 0.542 45.609 45.100 -0.054 0.000 0.652 44 G HN 0.429 nan 8.290 nan 0.000 0.531 45 L N -0.998 120.436 121.223 0.351 0.000 2.616 45 L HA 0.462 4.802 4.340 0.000 0.000 0.229 45 L C 0.898 177.994 176.870 0.377 0.000 1.110 45 L CA -0.288 54.732 54.840 0.300 0.000 0.884 45 L CB 0.298 42.498 42.059 0.235 0.000 1.115 45 L HN 0.230 nan 8.230 nan 0.000 0.481 46 F N 2.509 122.614 119.950 0.258 0.000 2.375 46 F HA 0.282 4.809 4.527 0.000 0.000 0.362 46 F C 0.381 176.173 175.800 -0.012 0.000 1.129 46 F CA -0.680 57.326 58.000 0.010 0.000 1.154 46 F CB 0.304 39.078 39.000 -0.376 0.000 1.205 46 F HN -0.210 nan 8.300 nan 0.000 0.513 47 K N 7.277 127.458 120.400 -0.365 0.000 2.183 47 K HA 0.314 4.634 4.320 0.000 0.000 0.274 47 K C -1.195 175.064 176.600 -0.568 0.000 1.009 47 K CA -0.433 55.467 56.287 -0.645 0.000 0.888 47 K CB 1.732 33.657 32.500 -0.959 0.000 1.078 47 K HN 0.729 nan 8.250 nan 0.000 0.459 48 Y N -0.726 119.277 120.300 -0.495 0.000 2.638 48 Y HA 0.572 5.122 4.550 0.000 0.000 0.335 48 Y C -1.349 174.727 175.900 0.293 0.000 1.155 48 Y CA -1.392 56.758 58.100 0.083 0.000 1.046 48 Y CB 0.902 39.488 38.460 0.209 0.000 1.303 48 Y HN 0.302 nan 8.280 nan 0.000 0.460 49 L N 1.507 123.084 121.223 0.590 0.000 2.332 49 L HA 0.542 4.882 4.340 0.000 0.000 0.269 49 L C -0.494 176.517 176.870 0.235 0.000 1.016 49 L CA -1.273 53.690 54.840 0.205 0.000 0.809 49 L CB 1.538 43.608 42.059 0.018 0.000 1.280 49 L HN 0.616 nan 8.230 nan 0.000 0.447 50 E N 0.741 121.044 120.200 0.172 0.000 2.415 50 E HA 0.340 4.690 4.350 0.000 0.000 0.263 50 E C 0.793 177.537 176.600 0.239 0.000 0.995 50 E CA 1.230 57.766 56.400 0.227 0.000 0.915 50 E CB 0.504 30.348 29.700 0.241 0.000 0.951 50 E HN 0.748 nan 8.360 nan 0.000 0.449 51 G N 2.500 111.326 108.800 0.043 0.000 2.213 51 G HA2 -0.284 3.676 3.960 0.000 0.000 0.226 51 G HA3 -0.284 3.676 3.960 0.000 0.000 0.226 51 G C -0.034 174.965 174.900 0.165 0.000 0.992 51 G CA -0.086 45.022 45.100 0.013 0.000 0.632 51 G HN 0.690 nan 8.290 nan 0.000 0.511 52 H N 1.884 121.061 119.070 0.179 0.000 2.707 52 H HA 0.463 5.019 4.556 0.000 0.000 0.359 52 H C 1.126 176.508 175.328 0.090 0.000 1.113 52 H CA 0.569 56.711 56.048 0.156 0.000 1.422 52 H CB 0.822 30.710 29.762 0.209 0.000 1.443 52 H HN 0.371 nan 8.280 nan 0.000 0.591 53 T N 0.187 114.886 114.554 0.240 0.000 2.918 53 T HA 0.448 4.798 4.350 0.000 0.000 0.283 53 T C 0.190 175.015 174.700 0.208 0.000 1.001 53 T CA -1.053 61.126 62.100 0.131 0.000 1.041 53 T CB 0.662 69.558 68.868 0.046 0.000 1.028 53 T HN 0.725 nan 8.240 nan 0.000 0.511 54 C N 0.015 119.398 119.300 0.139 0.000 2.614 54 C HA 0.967 5.427 4.460 0.000 0.000 0.320 54 C C 0.699 175.782 174.990 0.156 0.000 1.200 54 C CA -0.776 58.360 59.018 0.197 0.000 1.700 54 C CB 0.544 28.187 27.740 -0.161 0.000 2.275 54 C HN 1.228 nan 8.230 nan 0.000 0.492 55 G N 1.681 110.610 108.800 0.216 0.000 2.332 55 G HA2 0.626 4.586 3.960 0.000 0.000 0.310 55 G HA3 0.626 4.586 3.960 0.000 0.000 0.310 55 G C -0.894 174.057 174.900 0.085 0.000 1.123 55 G CA -0.578 44.575 45.100 0.089 0.000 0.873 55 G HN 0.881 nan 8.290 nan 0.000 0.460 56 I N 2.179 122.823 120.570 0.124 0.000 2.354 56 I HA 0.296 4.466 4.170 0.000 0.000 0.292 56 I C -0.171 175.984 176.117 0.062 0.000 0.989 56 I CA -0.593 60.766 61.300 0.099 0.000 1.188 56 I CB 1.912 39.993 38.000 0.135 0.000 1.342 56 I HN 0.248 nan 8.210 nan 0.000 0.457 57 I N 8.629 129.197 120.570 -0.004 0.000 2.291 57 I HA 0.273 4.443 4.170 0.000 0.000 0.290 57 I C -2.231 173.740 176.117 -0.243 0.000 1.050 57 I CA -1.877 59.383 61.300 -0.066 0.000 1.245 57 I CB 0.632 38.555 38.000 -0.129 0.000 1.405 57 I HN 0.227 nan 8.210 nan 0.000 0.478 58 P HA 0.107 nan 4.420 nan 0.000 0.271 58 P C -0.802 175.974 177.300 -0.874 0.000 1.216 58 P CA 0.110 62.456 63.100 -1.257 0.000 0.771 58 P CB 0.129 31.198 31.700 -1.050 0.000 0.864 59 Y N -1.143 118.446 120.300 -1.186 0.000 4.272 59 Y HA -0.276 4.274 4.550 0.000 0.000 0.232 59 Y C 0.194 175.989 175.900 -0.174 0.000 1.149 59 Y CA 0.118 57.956 58.100 -0.437 0.000 1.961 59 Y CB -2.967 35.348 38.460 -0.242 0.000 1.611 59 Y HN 0.348 nan 8.280 nan 0.000 0.682 60 Y N 2.925 123.101 120.300 -0.207 0.000 2.359 60 Y HA 0.326 4.876 4.550 -0.000 0.000 0.330 60 Y C 1.077 176.813 175.900 -0.272 0.000 1.143 60 Y CA 0.118 58.059 58.100 -0.265 0.000 1.318 60 Y CB 0.288 38.481 38.460 -0.446 0.000 1.234 60 Y HN 0.378 nan 8.280 nan 0.000 0.522 96 K N 1.013 121.417 120.400 0.006 0.000 2.062 96 K HA -0.076 4.244 4.320 0.000 0.000 0.205 96 K C 0.980 177.604 176.600 0.040 0.000 1.051 96 K CA 1.234 57.524 56.287 0.006 0.000 0.941 96 K CB 0.039 32.529 32.500 -0.017 0.000 0.719 96 K HN 0.621 nan 8.250 nan 0.000 0.440 97 Q N 0.978 120.812 119.800 0.057 0.000 2.340 97 Q HA 0.237 4.577 4.340 0.000 0.000 0.249 97 Q C -0.154 175.924 176.000 0.131 0.000 0.957 97 Q CA -0.003 55.826 55.803 0.043 0.000 0.882 97 Q CB 0.291 28.987 28.738 -0.070 0.000 1.235 97 Q HN 0.062 nan 8.270 nan 0.000 0.439 98 R N 1.754 122.314 120.500 0.101 0.000 3.070 98 R HA 0.502 4.842 4.340 0.000 0.000 0.252 98 R C -0.766 175.581 176.300 0.079 0.000 1.370 98 R CA -0.496 55.681 56.100 0.128 0.000 1.482 98 R CB -0.729 29.659 30.300 0.148 0.000 1.220 98 R HN 0.736 nan 8.270 nan 0.000 0.622 99 C N 1.687 121.054 119.300 0.112 0.000 2.322 99 C HA 0.839 5.299 4.460 0.000 0.000 0.324 99 C C 0.772 175.819 174.990 0.095 0.000 1.249 99 C CA -1.189 57.873 59.018 0.075 0.000 1.453 99 C CB 0.958 28.717 27.740 0.033 0.000 2.145 99 C HN 0.930 nan 8.230 nan 0.000 0.466 100 A N 4.574 127.410 122.820 0.028 0.000 2.316 100 A HA 0.842 5.162 4.320 0.000 0.000 0.284 100 A C -0.155 177.413 177.584 -0.027 0.000 1.115 100 A CA -0.342 51.698 52.037 0.006 0.000 0.812 100 A CB 0.573 19.555 19.000 -0.030 0.000 1.064 100 A HN 0.835 nan 8.150 nan 0.000 0.489 101 R N 1.601 122.087 120.500 -0.024 0.000 2.599 101 R HA 0.474 4.814 4.340 0.000 0.000 0.295 101 R C -1.277 174.804 176.300 -0.365 0.000 0.963 101 R CA -0.567 55.431 56.100 -0.170 0.000 0.883 101 R CB 1.298 31.564 30.300 -0.056 0.000 1.171 101 R HN 0.686 nan 8.270 nan 0.000 0.450 102 L N 3.257 124.143 121.223 -0.562 0.000 2.350 102 L HA 0.459 4.799 4.340 0.000 0.000 0.275 102 L C -0.714 175.628 176.870 -0.880 0.000 1.099 102 L CA -0.434 54.088 54.840 -0.531 0.000 0.808 102 L CB 0.359 42.173 42.059 -0.409 0.000 1.149 102 L HN 0.468 nan 8.230 nan 0.000 0.442 103 Y N 0.120 120.323 120.300 -0.163 0.000 2.470 103 Y HA 0.241 4.791 4.550 -0.000 0.000 0.341 103 Y C 0.108 175.921 175.900 -0.146 0.000 1.021 103 Y CA -0.770 57.230 58.100 -0.166 0.000 1.025 103 Y CB 2.166 40.551 38.460 -0.125 0.000 1.266 103 Y HN 0.428 nan 8.280 nan 0.000 0.448 104 S N 3.519 119.211 115.700 -0.013 0.000 2.528 104 S HA 0.370 4.840 4.470 0.000 0.000 0.277 104 S C -0.036 174.521 174.600 -0.072 0.000 1.297 104 S CA -0.518 57.650 58.200 -0.053 0.000 1.052 104 S CB 0.020 63.165 63.200 -0.091 0.000 0.917 104 S HN 0.403 nan 8.310 nan 0.000 0.492 105 I N 3.093 123.594 120.570 -0.114 0.000 2.556 105 I HA 0.031 4.202 4.170 0.000 0.000 0.284 105 I C 1.115 177.123 176.117 -0.181 0.000 1.114 105 I CA 0.077 61.256 61.300 -0.201 0.000 1.418 105 I CB 0.904 38.676 38.000 -0.379 0.000 1.394 105 I HN 0.717 nan 8.210 nan 0.000 0.552 106 S N 2.613 118.211 115.700 -0.170 0.000 2.574 106 S HA 0.263 4.733 4.470 0.000 0.000 0.242 106 S C 0.193 174.687 174.600 -0.177 0.000 0.982 106 S CA -0.502 57.559 58.200 -0.232 0.000 0.977 106 S CB -0.213 62.824 63.200 -0.273 0.000 0.814 106 S HN 0.656 nan 8.310 nan 0.000 0.464 107 S N 0.904 116.567 115.700 -0.062 0.000 2.570 107 S HA 0.769 5.239 4.470 0.000 0.000 0.286 107 S C -0.225 174.488 174.600 0.188 0.000 1.099 107 S CA -0.581 57.653 58.200 0.056 0.000 0.913 107 S CB 1.505 64.768 63.200 0.105 0.000 1.085 107 S HN 0.485 nan 8.310 nan 0.000 0.480 108 S N 1.526 117.334 115.700 0.180 0.000 2.617 108 S HA 0.316 4.787 4.470 0.000 0.000 0.269 108 S C 0.736 175.432 174.600 0.160 0.000 1.292 108 S CA -0.532 57.773 58.200 0.174 0.000 1.010 108 S CB 0.111 63.381 63.200 0.117 0.000 0.944 108 S HN 0.698 nan 8.310 nan 0.000 0.536 109 N N 2.675 121.349 118.700 -0.044 0.000 2.094 109 N HA -0.188 4.552 4.740 0.000 0.000 0.191 109 N C 1.611 177.083 175.510 -0.063 0.000 1.023 109 N CA 1.840 54.736 53.050 -0.258 0.000 0.857 109 N CB -0.725 37.605 38.487 -0.262 0.000 1.013 109 N HN 0.842 nan 8.380 nan 0.000 0.426 110 N N 0.213 118.918 118.700 0.008 0.000 2.453 110 N HA -0.122 4.618 4.740 0.000 0.000 0.183 110 N C 0.233 175.782 175.510 0.066 0.000 1.041 110 N CA 0.417 53.488 53.050 0.035 0.000 0.900 110 N CB -0.162 38.353 38.487 0.047 0.000 0.961 110 N HN 0.313 nan 8.380 nan 0.000 0.443 111 M N 1.096 120.760 119.600 0.107 0.000 2.242 111 M HA 0.082 4.562 4.480 0.000 0.000 0.344 111 M C 1.378 177.753 176.300 0.125 0.000 1.140 111 M CA -0.066 55.307 55.300 0.122 0.000 1.160 111 M CB 1.285 33.981 32.600 0.161 0.000 1.491 111 M HN 0.014 nan 8.290 nan 0.000 0.459 112 E N 1.487 121.732 120.200 0.075 0.000 2.007 112 E HA -0.119 4.231 4.350 0.000 0.000 0.194 112 E C 0.019 176.625 176.600 0.010 0.000 0.999 112 E CA 1.099 57.511 56.400 0.020 0.000 0.811 112 E CB 0.160 29.854 29.700 -0.011 0.000 0.762 112 E HN 0.607 nan 8.360 nan 0.000 0.450 113 N N 1.255 119.986 118.700 0.051 0.000 2.498 113 N HA 0.187 4.927 4.740 0.000 0.000 0.287 113 N C -0.243 175.387 175.510 0.199 0.000 1.097 113 N CA -0.300 52.804 53.050 0.090 0.000 0.973 113 N CB 1.216 39.721 38.487 0.030 0.000 1.153 113 N HN -0.004 nan 8.380 nan 0.000 0.472 114 L N -0.656 120.717 121.223 0.250 0.000 2.439 114 L HA 0.656 4.996 4.340 0.000 0.000 0.261 114 L C 0.626 177.457 176.870 -0.065 0.000 1.153 114 L CA -0.458 54.409 54.840 0.044 0.000 0.808 114 L CB 0.543 42.455 42.059 -0.246 0.000 1.126 114 L HN 0.557 nan 8.230 nan 0.000 0.460 115 S N 0.343 115.975 115.700 -0.113 0.000 2.671 115 S HA 0.934 5.404 4.470 0.000 0.000 0.299 115 S C -0.725 173.745 174.600 -0.217 0.000 1.116 115 S CA -0.679 57.406 58.200 -0.191 0.000 0.912 115 S CB 1.906 65.061 63.200 -0.076 0.000 1.130 115 S HN 0.848 nan 8.310 nan 0.000 0.501 116 V N -0.263 119.490 119.914 -0.267 0.000 3.147 116 V HA 0.797 4.917 4.120 0.000 0.000 0.299 116 V C -1.363 174.681 176.094 -0.083 0.000 1.302 116 V CA -0.228 61.977 62.300 -0.159 0.000 1.015 116 V CB 2.249 33.943 31.823 -0.215 0.000 1.086 116 V HN 1.523 nan 8.190 nan 0.000 0.437 117 A N 5.675 128.523 122.820 0.047 0.000 2.332 117 A HA 0.879 5.199 4.320 0.000 0.000 0.300 117 A C -1.086 176.519 177.584 0.036 0.000 1.153 117 A CA -0.357 51.735 52.037 0.092 0.000 0.764 117 A CB 0.719 19.871 19.000 0.253 0.000 1.174 117 A HN 0.681 nan 8.150 nan 0.000 0.467 118 I N 2.569 123.116 120.570 -0.039 0.000 2.411 118 I HA 0.281 4.451 4.170 0.000 0.000 0.284 118 I C 0.172 176.285 176.117 -0.007 0.000 1.012 118 I CA -0.566 60.696 61.300 -0.063 0.000 1.119 118 I CB 1.853 39.675 38.000 -0.297 0.000 1.261 118 I HN 0.711 nan 8.210 nan 0.000 0.448 119 K N 6.908 127.326 120.400 0.030 0.000 2.368 119 K HA 0.301 4.621 4.320 0.000 0.000 0.282 119 K C -0.456 176.063 176.600 -0.136 0.000 1.035 119 K CA -0.455 55.778 56.287 -0.090 0.000 0.973 119 K CB 0.737 33.160 32.500 -0.128 0.000 0.957 119 K HN 0.443 nan 8.250 nan 0.000 0.474 120 I N 6.161 126.665 120.570 -0.110 0.000 2.322 120 I HA 0.074 4.244 4.170 0.000 0.000 0.292 120 I C 0.347 176.458 176.117 -0.010 0.000 1.060 120 I CA -0.240 61.075 61.300 0.026 0.000 1.309 120 I CB 0.271 38.338 38.000 0.113 0.000 1.415 120 I HN 0.590 nan 8.210 nan 0.000 0.492 121 H N 6.520 125.718 119.070 0.214 0.000 2.620 121 H HA 0.390 4.946 4.556 0.000 0.000 0.313 121 H C -0.210 175.248 175.328 0.217 0.000 1.075 121 H CA -0.312 55.859 56.048 0.205 0.000 1.397 121 H CB 1.435 31.328 29.762 0.219 0.000 1.446 121 H HN 0.433 nan 8.280 nan 0.000 0.493 122 K N 2.470 123.000 120.400 0.217 0.000 2.350 122 K HA 0.481 4.801 4.320 0.000 0.000 0.241 122 K C -1.118 175.578 176.600 0.161 0.000 0.994 122 K CA -0.795 55.497 56.287 0.008 0.000 0.839 122 K CB 2.189 34.598 32.500 -0.152 0.000 1.244 122 K HN 0.551 nan 8.250 nan 0.000 0.443 123 Y N -2.260 117.999 120.300 -0.069 0.000 2.609 123 Y HA 0.457 5.007 4.550 -0.000 0.000 0.336 123 Y C -0.969 174.887 175.900 -0.075 0.000 1.129 123 Y CA -1.339 56.736 58.100 -0.041 0.000 1.040 123 Y CB 1.201 39.659 38.460 -0.004 0.000 1.310 123 Y HN 0.376 nan 8.280 nan 0.000 0.460 124 E N 1.819 122.060 120.200 0.070 0.000 2.266 124 E HA 0.269 4.619 4.350 0.000 0.000 0.277 124 E C -0.952 175.649 176.600 0.001 0.000 1.018 124 E CA -0.901 55.486 56.400 -0.021 0.000 0.840 124 E CB 1.386 31.082 29.700 -0.006 0.000 1.082 124 E HN 0.587 nan 8.360 nan 0.000 0.395 135 Y N 0.089 120.221 120.300 -0.280 0.000 2.598 135 Y HA 0.677 5.227 4.550 0.000 0.000 0.340 135 Y C 1.184 177.181 175.900 0.163 0.000 1.038 135 Y CA -0.708 57.364 58.100 -0.047 0.000 1.100 135 Y CB 1.372 39.859 38.460 0.044 0.000 1.281 135 Y HN 0.471 nan 8.280 nan 0.000 0.488 136 G N -0.199 108.885 108.800 0.474 0.000 2.664 136 G HA2 -0.069 3.891 3.960 0.000 0.000 0.242 136 G HA3 -0.069 3.891 3.960 0.000 0.000 0.242 136 G C 0.209 175.361 174.900 0.421 0.000 1.225 136 G CA -0.009 45.361 45.100 0.450 0.000 0.849 136 G HN 0.796 nan 8.290 nan 0.000 0.581 137 Y N 0.237 120.691 120.300 0.257 0.000 2.070 137 Y HA -0.223 4.327 4.550 0.000 0.000 0.280 137 Y C 2.749 178.824 175.900 0.292 0.000 1.148 137 Y CA 2.015 60.268 58.100 0.256 0.000 1.125 137 Y CB -0.609 37.961 38.460 0.183 0.000 0.975 137 Y HN 0.436 nan 8.280 nan 0.000 0.492 138 C N -0.669 118.739 119.300 0.179 0.000 2.467 138 C HA -0.026 4.434 4.460 0.000 0.000 0.279 138 C C 2.901 177.979 174.990 0.146 0.000 1.347 138 C CA 1.339 60.418 59.018 0.101 0.000 1.748 138 C CB -1.509 26.381 27.740 0.250 0.000 1.977 138 C HN 0.676 nan 8.230 nan 0.000 0.501 139 S N 0.655 116.491 115.700 0.226 0.000 2.365 139 S HA -0.102 4.368 4.470 0.000 0.000 0.225 139 S C 1.975 176.609 174.600 0.057 0.000 1.039 139 S CA 1.761 60.084 58.200 0.206 0.000 1.033 139 S CB -0.808 62.610 63.200 0.364 0.000 0.887 139 S HN 0.829 nan 8.310 nan 0.000 0.447 140 G N 0.381 109.234 108.800 0.089 0.000 2.408 140 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 140 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 140 G C 1.234 176.103 174.900 -0.051 0.000 1.150 140 G CA 0.601 45.670 45.100 -0.052 0.000 0.776 140 G HN 0.500 nan 8.290 nan 0.000 0.542 141 F N 1.511 121.337 119.950 -0.206 0.000 2.146 141 F HA 0.004 4.531 4.527 -0.000 0.000 0.298 141 F C 2.321 177.910 175.800 -0.351 0.000 1.096 141 F CA 0.750 58.471 58.000 -0.464 0.000 1.275 141 F CB 0.008 38.465 39.000 -0.906 0.000 1.008 141 F HN 0.006 nan 8.300 nan 0.000 0.480 142 I N 0.364 120.682 120.570 -0.419 0.000 2.394 142 I HA -0.207 3.963 4.170 0.000 0.000 0.251 142 I C 2.390 178.241 176.117 -0.443 0.000 1.136 142 I CA 1.036 62.051 61.300 -0.475 0.000 1.425 142 I CB -1.365 36.475 38.000 -0.266 0.000 1.079 142 I HN 0.148 nan 8.210 nan 0.000 0.425 143 K N 1.351 121.546 120.400 -0.341 0.000 2.032 143 K HA -0.135 4.185 4.320 0.000 0.000 0.209 143 K C 1.511 177.876 176.600 -0.392 0.000 1.048 143 K CA 1.251 57.321 56.287 -0.361 0.000 0.927 143 K CB -0.215 32.009 32.500 -0.460 0.000 0.712 143 K HN 0.424 nan 8.250 nan 0.000 0.441 144 N N 0.557 119.043 118.700 -0.357 0.000 2.398 144 N HA -0.000 4.740 4.740 0.000 0.000 0.188 144 N C 0.237 175.548 175.510 -0.330 0.000 1.122 144 N CA -0.078 52.804 53.050 -0.280 0.000 0.866 144 N CB 0.369 38.763 38.487 -0.155 0.000 0.970 144 N HN 0.129 nan 8.380 nan 0.000 0.462 145 L N 1.782 122.718 121.223 -0.478 0.000 2.490 145 L HA 0.021 4.361 4.340 0.000 0.000 0.274 145 L C 0.459 177.123 176.870 -0.343 0.000 1.201 145 L CA 0.790 55.337 54.840 -0.487 0.000 0.869 145 L CB 0.475 42.177 42.059 -0.595 0.000 1.123 145 L HN -0.082 nan 8.230 nan 0.000 0.484 146 K N 2.799 123.042 120.400 -0.263 0.000 2.281 146 K HA 0.448 4.769 4.320 0.000 0.000 0.242 146 K C -0.805 175.689 176.600 -0.175 0.000 0.971 146 K CA -1.176 54.994 56.287 -0.195 0.000 0.834 146 K CB 2.124 34.541 32.500 -0.139 0.000 1.181 146 K HN 0.241 nan 8.250 nan 0.000 0.435 147 I N 2.484 122.969 120.570 -0.143 0.000 2.710 147 I HA -0.132 4.038 4.170 0.000 0.000 0.286 147 I C 0.763 176.821 176.117 -0.098 0.000 1.181 147 I CA 1.172 62.401 61.300 -0.117 0.000 1.430 147 I CB -0.217 37.726 38.000 -0.094 0.000 1.367 147 I HN 0.736 nan 8.210 nan 0.000 0.577 148 N N 2.208 120.852 118.700 -0.094 0.000 2.850 148 N HA -0.196 4.544 4.740 0.000 0.000 0.249 148 N C -0.625 174.837 175.510 -0.080 0.000 1.060 148 N CA 0.768 53.770 53.050 -0.080 0.000 0.825 148 N CB -0.957 37.493 38.487 -0.061 0.000 1.132 148 N HN 0.625 nan 8.380 nan 0.000 0.564 149 D N 0.460 120.800 120.400 -0.100 0.000 2.329 149 D HA 0.166 4.806 4.640 0.000 0.000 0.246 149 D C -0.154 176.095 176.300 -0.084 0.000 1.111 149 D CA 0.058 54.007 54.000 -0.085 0.000 0.941 149 D CB 0.461 41.187 40.800 -0.124 0.000 1.169 149 D HN 0.095 nan 8.370 nan 0.000 0.441 150 D N 0.746 121.122 120.400 -0.041 0.000 2.350 150 D HA 0.348 4.988 4.640 0.000 0.000 0.249 150 D C -0.140 176.138 176.300 -0.037 0.000 1.119 150 D CA 0.027 53.971 54.000 -0.093 0.000 0.886 150 D CB 1.262 42.044 40.800 -0.030 0.000 1.195 150 D HN 0.232 nan 8.370 nan 0.000 0.437 151 I N 1.582 122.040 120.570 -0.188 0.000 2.656 151 I HA 0.258 4.428 4.170 0.000 0.000 0.292 151 I C -1.737 174.245 176.117 -0.226 0.000 1.144 151 I CA -0.772 60.504 61.300 -0.041 0.000 1.038 151 I CB 1.409 39.380 38.000 -0.048 0.000 1.244 151 I HN 0.143 nan 8.210 nan 0.000 0.420 152 Y N 7.009 127.301 120.300 -0.013 0.000 2.328 152 Y HA 0.562 5.112 4.550 0.000 0.000 0.337 152 Y C -0.496 175.324 175.900 -0.132 0.000 0.966 152 Y CA -0.549 57.499 58.100 -0.088 0.000 1.136 152 Y CB 1.419 39.803 38.460 -0.125 0.000 1.170 152 Y HN 0.284 nan 8.280 nan 0.000 0.470 153 L N 3.091 124.278 121.223 -0.061 0.000 2.334 153 L HA 0.599 4.939 4.340 0.000 0.000 0.275 153 L C 0.123 177.032 176.870 0.066 0.000 1.036 153 L CA -0.821 53.968 54.840 -0.085 0.000 0.807 153 L CB 1.723 43.572 42.059 -0.350 0.000 1.231 153 L HN 0.640 nan 8.230 nan 0.000 0.438 154 T N -0.881 113.794 114.554 0.202 0.000 3.155 154 T HA 0.606 4.956 4.350 0.000 0.000 0.384 154 T C 0.229 175.160 174.700 0.384 0.000 1.351 154 T CA -0.167 62.119 62.100 0.309 0.000 1.198 154 T CB 0.726 69.740 68.868 0.243 0.000 1.106 154 T HN 1.080 nan 8.240 nan 0.000 0.564 155 G N 1.999 111.052 108.800 0.422 0.000 2.916 155 G HA2 0.286 4.246 3.960 0.000 0.000 0.533 155 G HA3 0.286 4.246 3.960 0.000 0.000 0.533 155 G C 0.074 174.800 174.900 -0.291 0.000 1.516 155 G CA -0.589 44.473 45.100 -0.063 0.000 0.944 155 G HN 1.709 nan 8.290 nan 0.000 0.555 156 A N 1.834 124.345 122.820 -0.515 0.000 2.366 156 A HA 0.692 5.012 4.320 0.000 0.000 0.272 156 A C 0.352 177.526 177.584 -0.684 0.000 1.135 156 A CA -0.074 51.673 52.037 -0.483 0.000 0.804 156 A CB 0.276 18.915 19.000 -0.601 0.000 1.064 156 A HN 0.865 nan 8.150 nan 0.000 0.499 157 H N 0.633 119.568 119.070 -0.224 0.000 2.731 157 H HA 0.680 5.236 4.556 0.000 0.000 0.368 157 H C 0.566 175.807 175.328 -0.145 0.000 1.168 157 H CA 0.335 56.270 56.048 -0.189 0.000 1.181 157 H CB 1.866 31.585 29.762 -0.071 0.000 1.743 157 H HN 1.464 nan 8.280 nan 0.000 0.547 158 G N 0.147 108.922 108.800 -0.042 0.000 2.663 158 G HA2 -0.207 3.753 3.960 0.000 0.000 0.686 158 G HA3 -0.207 3.753 3.960 0.000 0.000 0.686 158 G C -1.292 173.529 174.900 -0.132 0.000 1.288 158 G CA -0.566 44.572 45.100 0.063 0.000 0.836 158 G HN 0.622 nan 8.290 nan 0.000 0.584 159 Y N -1.034 119.482 120.300 0.361 0.000 2.738 159 Y HA 0.375 4.925 4.550 -0.000 0.000 0.249 159 Y C 0.964 177.071 175.900 0.345 0.000 1.157 159 Y CA -0.554 57.738 58.100 0.320 0.000 1.189 159 Y CB 0.728 39.334 38.460 0.244 0.000 1.262 159 Y HN 0.499 nan 8.280 nan 0.000 0.554 160 F N 2.916 123.045 119.950 0.298 0.000 2.659 160 F HA 0.312 4.839 4.527 0.000 0.000 0.360 160 F C -0.094 175.912 175.800 0.343 0.000 1.218 160 F CA -0.444 57.749 58.000 0.322 0.000 1.317 160 F CB -0.611 38.551 39.000 0.270 0.000 1.697 160 F HN 0.029 nan 8.300 nan 0.000 0.637 161 N N 2.339 121.118 118.700 0.132 0.000 2.457 161 N HA 0.416 5.156 4.740 0.000 0.000 0.290 161 N C -0.630 174.776 175.510 -0.172 0.000 1.232 161 N CA -0.684 52.383 53.050 0.029 0.000 0.852 161 N CB 1.770 40.227 38.487 -0.049 0.000 1.313 161 N HN 0.191 nan 8.380 nan 0.000 0.522 162 L N 1.791 122.771 121.223 -0.404 0.000 2.439 162 L HA 0.239 4.579 4.340 0.000 0.000 0.269 162 L C -1.617 175.170 176.870 -0.139 0.000 1.179 162 L CA -1.290 53.282 54.840 -0.446 0.000 0.828 162 L CB 0.011 41.715 42.059 -0.592 0.000 1.106 162 L HN 0.295 nan 8.230 nan 0.000 0.467 163 P HA 0.050 nan 4.420 nan 0.000 0.272 163 P C -0.117 177.179 177.300 -0.007 0.000 1.223 163 P CA -0.424 62.688 63.100 0.019 0.000 0.784 163 P CB 0.386 32.126 31.700 0.067 0.000 0.923 164 N N 1.742 120.439 118.700 -0.005 0.000 2.289 164 N HA -0.166 4.574 4.740 0.000 0.000 0.184 164 N C 0.490 175.995 175.510 -0.008 0.000 1.016 164 N CA 1.150 54.192 53.050 -0.013 0.000 0.872 164 N CB -0.593 37.888 38.487 -0.010 0.000 0.973 164 N HN 0.403 nan 8.380 nan 0.000 0.433 165 D N 1.053 121.453 120.400 0.001 0.000 2.371 165 D HA 0.082 4.722 4.640 0.000 0.000 0.221 165 D C 1.787 178.094 176.300 0.012 0.000 0.986 165 D CA 0.405 54.406 54.000 0.002 0.000 0.899 165 D CB 0.076 40.874 40.800 -0.003 0.000 0.902 165 D HN 0.364 nan 8.370 nan 0.000 0.530 166 A N 1.378 124.210 122.820 0.020 0.000 1.869 166 A HA -0.219 4.101 4.320 0.000 0.000 0.218 166 A C 2.271 179.908 177.584 0.089 0.000 1.203 166 A CA 1.199 53.272 52.037 0.059 0.000 0.638 166 A CB -0.785 18.244 19.000 0.048 0.000 0.831 166 A HN 0.209 nan 8.150 nan 0.000 0.450 167 I N -1.124 119.472 120.570 0.043 0.000 2.315 167 I HA -0.259 3.911 4.170 0.000 0.000 0.248 167 I C 2.693 178.856 176.117 0.077 0.000 1.117 167 I CA 1.482 62.834 61.300 0.087 0.000 1.404 167 I CB -0.375 37.637 38.000 0.019 0.000 1.071 167 I HN 0.312 nan 8.210 nan 0.000 0.419 168 Q N 0.569 120.391 119.800 0.037 0.000 2.172 168 Q HA -0.075 4.265 4.340 0.000 0.000 0.200 168 Q C 1.969 177.975 176.000 0.010 0.000 0.964 168 Q CA 1.141 56.955 55.803 0.019 0.000 0.855 168 Q CB 0.016 28.759 28.738 0.008 0.000 0.918 168 Q HN 0.237 nan 8.270 nan 0.000 0.444 169 K N 0.118 120.525 120.400 0.012 0.000 2.361 169 K HA 0.109 4.429 4.320 0.000 0.000 0.194 169 K C -0.269 176.318 176.600 -0.022 0.000 1.032 169 K CA 0.050 56.330 56.287 -0.012 0.000 1.048 169 K CB 0.412 32.897 32.500 -0.024 0.000 0.842 169 K HN 0.223 nan 8.250 nan 0.000 0.526 170 N N 2.558 121.270 118.700 0.020 0.000 2.705 170 N HA -0.126 4.614 4.740 0.000 0.000 0.255 170 N C -0.519 174.962 175.510 -0.049 0.000 1.008 170 N CA 1.249 54.285 53.050 -0.024 0.000 0.742 170 N CB -1.687 36.695 38.487 -0.175 0.000 0.906 170 N HN 0.320 nan 8.380 nan 0.000 0.541 171 T N -1.538 113.006 114.554 -0.017 0.000 2.918 171 T HA 0.313 4.663 4.350 0.000 0.000 0.302 171 T C 0.656 175.067 174.700 -0.482 0.000 1.045 171 T CA -0.623 61.315 62.100 -0.270 0.000 1.114 171 T CB 1.356 69.999 68.868 -0.376 0.000 0.965 171 T HN 0.096 nan 8.240 nan 0.000 0.540 172 N N 0.750 119.171 118.700 -0.464 0.000 2.515 172 N HA 0.594 5.334 4.740 0.000 0.000 0.279 172 N C -1.118 174.003 175.510 -0.649 0.000 1.164 172 N CA -0.598 52.227 53.050 -0.374 0.000 0.982 172 N CB 0.380 38.794 38.487 -0.123 0.000 1.170 172 N HN 0.627 nan 8.380 nan 0.000 0.474 173 F N 0.334 120.205 119.950 -0.132 0.000 2.561 173 F HA 0.508 5.035 4.527 0.000 0.000 0.313 173 F C -0.277 175.287 175.800 -0.394 0.000 1.126 173 F CA -0.817 56.974 58.000 -0.348 0.000 0.918 173 F CB 1.524 40.015 39.000 -0.850 0.000 1.199 173 F HN 0.101 nan 8.300 nan 0.000 0.444 174 I N 3.943 124.533 120.570 0.034 0.000 2.355 174 I HA 0.346 4.516 4.170 0.000 0.000 0.288 174 I C -1.109 175.133 176.117 0.209 0.000 0.999 174 I CA -0.374 61.000 61.300 0.123 0.000 1.163 174 I CB 1.087 39.286 38.000 0.331 0.000 1.316 174 I HN 0.448 nan 8.210 nan 0.000 0.454 175 F N 6.825 126.831 119.950 0.093 0.000 2.426 175 F HA 0.569 5.096 4.527 0.000 0.000 0.348 175 F C 0.081 175.883 175.800 0.005 0.000 1.124 175 F CA -0.915 56.896 58.000 -0.316 0.000 1.008 175 F CB 1.460 39.791 39.000 -1.114 0.000 1.139 175 F HN 0.198 nan 8.300 nan 0.000 0.452 176 I N 3.574 124.421 120.570 0.460 0.000 2.389 176 I HA 0.688 4.858 4.170 0.000 0.000 0.288 176 I C -0.399 176.108 176.117 0.650 0.000 0.999 176 I CA -0.594 61.018 61.300 0.521 0.000 1.129 176 I CB 1.700 39.944 38.000 0.408 0.000 1.288 176 I HN 0.621 nan 8.210 nan 0.000 0.444 177 A N 3.951 127.137 122.820 0.610 0.000 2.475 177 A HA 0.916 5.236 4.320 0.000 0.000 0.301 177 A C -0.442 177.490 177.584 0.579 0.000 1.059 177 A CA -0.573 51.814 52.037 0.585 0.000 0.710 177 A CB 1.871 21.197 19.000 0.543 0.000 1.288 177 A HN 0.677 nan 8.150 nan 0.000 0.408 178 T N -0.884 113.933 114.554 0.438 0.000 2.893 178 T HA 0.716 5.066 4.350 0.000 0.000 0.293 178 T C 0.805 175.741 174.700 0.393 0.000 1.027 178 T CA 0.386 62.738 62.100 0.421 0.000 0.988 178 T CB 1.163 70.241 68.868 0.349 0.000 1.043 178 T HN 2.626 nan 8.240 nan 0.000 0.461 179 G N 2.936 111.988 108.800 0.420 0.000 2.602 179 G HA2 -0.399 3.561 3.960 0.000 0.000 0.310 179 G HA3 -0.399 3.561 3.960 0.000 0.000 0.310 179 G C 1.186 176.322 174.900 0.393 0.000 1.183 179 G CA 1.556 46.858 45.100 0.337 0.000 0.979 179 G HN 1.979 nan 8.290 nan 0.000 0.545 180 T N -0.465 114.260 114.554 0.285 0.000 3.113 180 T HA 0.328 4.678 4.350 0.000 0.000 0.263 180 T C 2.258 177.100 174.700 0.237 0.000 1.143 180 T CA 1.402 63.669 62.100 0.278 0.000 1.090 180 T CB -0.141 68.898 68.868 0.285 0.000 0.922 180 T HN 1.666 nan 8.240 nan 0.000 0.521 181 G N 1.050 109.975 108.800 0.208 0.000 2.625 181 G HA2 0.016 3.976 3.960 0.000 0.000 0.214 181 G HA3 0.016 3.976 3.960 0.000 0.000 0.214 181 G C 1.174 176.007 174.900 -0.112 0.000 1.132 181 G CA 0.091 45.228 45.100 0.061 0.000 0.782 181 G HN 0.526 nan 8.290 nan 0.000 0.538 182 I N 0.576 121.125 120.570 -0.035 0.000 2.676 182 I HA -0.003 4.167 4.170 0.000 0.000 0.259 182 I C 2.657 178.638 176.117 -0.226 0.000 1.194 182 I CA 0.634 61.830 61.300 -0.173 0.000 1.473 182 I CB -0.019 37.723 38.000 -0.430 0.000 1.096 182 I HN 0.051 nan 8.210 nan 0.000 0.443 183 S N 1.826 117.440 115.700 -0.144 0.000 2.359 183 S HA -0.118 4.352 4.470 0.000 0.000 0.223 183 S C -0.468 173.889 174.600 -0.404 0.000 1.039 183 S CA 2.107 60.187 58.200 -0.200 0.000 1.042 183 S CB -1.414 61.769 63.200 -0.028 0.000 0.915 183 S HN 0.437 nan 8.310 nan 0.000 0.439 184 P HA -0.077 nan 4.420 nan 0.000 0.220 184 P C 0.653 177.199 177.300 -1.257 0.000 1.148 184 P CA 1.166 63.794 63.100 -0.788 0.000 0.803 184 P CB -0.179 31.165 31.700 -0.594 0.000 0.782 185 Y N -0.228 119.548 120.300 -0.873 0.000 2.314 185 Y HA -0.055 4.495 4.550 0.000 0.000 0.293 185 Y C 2.597 178.141 175.900 -0.594 0.000 1.129 185 Y CA -0.161 57.373 58.100 -0.943 0.000 1.201 185 Y CB -1.395 36.649 38.460 -0.694 0.000 0.999 185 Y HN -0.145 nan 8.280 nan 0.000 0.541 186 I N -0.079 120.284 120.570 -0.345 0.000 2.226 186 I HA -0.270 3.900 4.170 0.000 0.000 0.245 186 I C 2.483 178.425 176.117 -0.291 0.000 1.100 186 I CA 1.954 63.066 61.300 -0.313 0.000 1.374 186 I CB -1.526 36.154 38.000 -0.532 0.000 1.057 186 I HN 0.285 nan 8.210 nan 0.000 0.413 187 S N 0.516 116.010 115.700 -0.343 0.000 2.402 187 S HA -0.101 4.369 4.470 0.000 0.000 0.229 187 S C 2.186 176.736 174.600 -0.084 0.000 1.021 187 S CA 0.698 58.779 58.200 -0.197 0.000 0.974 187 S CB -1.006 62.089 63.200 -0.175 0.000 0.800 187 S HN 0.413 nan 8.310 nan 0.000 0.484 188 F N 1.492 121.256 119.950 -0.310 0.000 2.075 188 F HA -0.023 4.504 4.527 0.000 0.000 0.297 188 F C 2.331 177.904 175.800 -0.378 0.000 1.113 188 F CA 0.872 58.625 58.000 -0.413 0.000 1.218 188 F CB -0.334 38.269 39.000 -0.661 0.000 0.984 188 F HN 0.194 nan 8.300 nan 0.000 0.472 189 L N 0.047 121.179 121.223 -0.152 0.000 2.131 189 L HA -0.210 4.130 4.340 0.000 0.000 0.210 189 L C 2.178 178.947 176.870 -0.169 0.000 1.092 189 L CA 1.339 55.995 54.840 -0.307 0.000 0.759 189 L CB -0.548 41.126 42.059 -0.643 0.000 0.903 189 L HN 0.055 nan 8.230 nan 0.000 0.435 190 K N -0.123 120.272 120.400 -0.008 0.000 2.097 190 K HA -0.182 4.138 4.320 0.000 0.000 0.205 190 K C 2.207 178.905 176.600 0.163 0.000 1.050 190 K CA 1.078 57.484 56.287 0.199 0.000 0.938 190 K CB -0.019 32.542 32.500 0.103 0.000 0.718 190 K HN 0.153 nan 8.250 nan 0.000 0.442 191 K N 1.058 121.477 120.400 0.032 0.000 2.031 191 K HA -0.059 4.261 4.320 0.000 0.000 0.205 191 K C 2.048 178.587 176.600 -0.101 0.000 1.049 191 K CA 0.908 57.187 56.287 -0.013 0.000 0.939 191 K CB 0.025 32.497 32.500 -0.047 0.000 0.717 191 K HN 0.046 nan 8.250 nan 0.000 0.438 192 L N -0.126 120.927 121.223 -0.284 0.000 2.093 192 L HA -0.125 4.215 4.340 0.000 0.000 0.208 192 L C 1.554 178.095 176.870 -0.548 0.000 1.085 192 L CA 1.144 55.631 54.840 -0.588 0.000 0.755 192 L CB -0.160 41.223 42.059 -1.127 0.000 0.904 192 L HN 0.115 nan 8.230 nan 0.000 0.435 193 F N -0.319 119.573 119.950 -0.096 0.000 2.641 193 F HA 0.406 4.933 4.527 0.000 0.000 0.302 193 F C 1.261 177.175 175.800 0.191 0.000 1.098 193 F CA -0.118 57.863 58.000 -0.032 0.000 1.318 193 F CB -0.406 38.539 39.000 -0.092 0.000 1.035 193 F HN -0.011 nan 8.300 nan 0.000 0.551 194 A N 0.464 123.448 122.820 0.274 0.000 2.251 194 A HA -0.331 3.989 4.320 0.000 0.000 0.283 194 A C -0.075 177.718 177.584 0.348 0.000 1.415 194 A CA 0.194 52.385 52.037 0.256 0.000 0.742 194 A CB -2.735 16.374 19.000 0.181 0.000 1.151 194 A HN 0.484 nan 8.150 nan 0.000 0.354 195 Y N 0.977 121.447 120.300 0.283 0.000 2.377 195 Y HA 0.465 5.015 4.550 0.000 0.000 0.330 195 Y C 0.333 176.300 175.900 0.112 0.000 1.108 195 Y CA 0.514 58.772 58.100 0.263 0.000 1.308 195 Y CB 0.716 39.380 38.460 0.340 0.000 1.216 195 Y HN 0.584 nan 8.280 nan 0.000 0.518 196 D N 5.504 125.649 120.400 -0.426 0.000 2.686 196 D HA 0.158 4.798 4.640 0.000 0.000 0.249 196 D C 0.267 176.147 176.300 -0.700 0.000 1.260 196 D CA -0.532 53.239 54.000 -0.380 0.000 0.910 196 D CB 1.696 42.384 40.800 -0.185 0.000 1.323 196 D HN 0.696 nan 8.370 nan 0.000 0.561 197 K N 2.449 122.513 120.400 -0.560 0.000 2.097 197 K HA -0.035 4.285 4.320 0.000 0.000 0.205 197 K C 0.783 177.172 176.600 -0.351 0.000 1.050 197 K CA 0.852 56.857 56.287 -0.470 0.000 0.938 197 K CB 0.250 32.652 32.500 -0.164 0.000 0.718 197 K HN 0.316 nan 8.250 nan 0.000 0.442 198 N N 0.807 119.354 118.700 -0.256 0.000 2.398 198 N HA -0.035 4.705 4.740 0.000 0.000 0.188 198 N C -0.216 175.125 175.510 -0.282 0.000 1.122 198 N CA 0.504 53.441 53.050 -0.189 0.000 0.866 198 N CB 0.381 38.817 38.487 -0.084 0.000 0.970 198 N HN 0.179 nan 8.380 nan 0.000 0.462 199 N N 0.457 118.886 118.700 -0.452 0.000 2.646 199 N HA 0.188 4.928 4.740 0.000 0.000 0.296 199 N C 0.619 175.678 175.510 -0.752 0.000 1.886 199 N CA 0.024 52.669 53.050 -0.676 0.000 0.855 199 N CB 0.795 39.152 38.487 -0.216 0.000 1.336 199 N HN 0.048 nan 8.380 nan 0.000 0.496 200 L N 0.010 120.721 121.223 -0.853 0.000 2.291 200 L HA -0.025 4.315 4.340 0.000 0.000 0.214 200 L C 0.870 177.632 176.870 -0.180 0.000 1.120 200 L CA 0.937 55.489 54.840 -0.480 0.000 0.799 200 L CB -0.491 41.268 42.059 -0.500 0.000 0.925 200 L HN 0.301 nan 8.230 nan 0.000 0.446 205 S N 0.015 115.876 115.700 0.268 0.000 2.465 205 S HA 0.291 4.761 4.470 0.000 0.000 0.279 205 S C 0.707 175.403 174.600 0.160 0.000 1.201 205 S CA -0.356 57.978 58.200 0.224 0.000 1.053 205 S CB 0.397 63.758 63.200 0.269 0.000 0.953 205 S HN 0.196 nan 8.310 nan 0.000 0.488 206 N N 3.087 121.850 118.700 0.105 0.000 2.373 206 N HA -0.021 4.719 4.740 0.000 0.000 0.181 206 N C -0.365 175.180 175.510 0.058 0.000 1.082 206 N CA 0.211 53.307 53.050 0.076 0.000 0.885 206 N CB 0.111 38.635 38.487 0.061 0.000 0.977 206 N HN 0.753 nan 8.380 nan 0.000 0.462 207 Y N 2.718 122.952 120.300 -0.109 0.000 2.436 207 Y HA 0.060 4.610 4.550 0.000 0.000 0.336 207 Y C 0.818 176.654 175.900 -0.106 0.000 1.049 207 Y CA 0.093 58.085 58.100 -0.179 0.000 1.294 207 Y CB 0.559 38.780 38.460 -0.398 0.000 1.179 207 Y HN -0.099 nan 8.280 nan 0.000 0.520 208 T N 2.206 116.393 114.554 -0.612 0.000 3.296 208 T HA 0.438 4.788 4.350 0.000 0.000 0.285 208 T C 0.632 175.009 174.700 -0.539 0.000 1.014 208 T CA -0.073 61.773 62.100 -0.424 0.000 0.920 208 T CB -0.283 68.483 68.868 -0.169 0.000 1.143 208 T HN 0.758 nan 8.240 nan 0.000 0.522 209 G N 0.401 108.510 108.800 -1.152 0.000 2.525 209 G HA2 0.522 4.482 3.960 0.000 0.000 0.287 209 G HA3 0.522 4.482 3.960 0.000 0.000 0.287 209 G C -1.570 173.236 174.900 -0.156 0.000 1.350 209 G CA -0.862 43.888 45.100 -0.584 0.000 1.039 209 G HN 0.357 nan 8.290 nan 0.000 0.513 210 Y N -0.671 119.559 120.300 -0.117 0.000 2.364 210 Y HA 0.616 5.166 4.550 0.000 0.000 0.340 210 Y C -0.266 175.646 175.900 0.021 0.000 0.975 210 Y CA -0.920 57.152 58.100 -0.047 0.000 1.089 210 Y CB 1.561 39.918 38.460 -0.171 0.000 1.192 210 Y HN 0.250 nan 8.280 nan 0.000 0.454 211 I N 5.120 125.491 120.570 -0.332 0.000 2.389 211 I HA 0.334 4.504 4.170 0.000 0.000 0.288 211 I C -0.661 175.179 176.117 -0.461 0.000 0.999 211 I CA -0.441 60.685 61.300 -0.289 0.000 1.129 211 I CB 1.822 39.742 38.000 -0.134 0.000 1.288 211 I HN 0.545 nan 8.210 nan 0.000 0.444 212 T N 7.126 121.504 114.554 -0.293 0.000 2.772 212 T HA 0.582 4.932 4.350 0.000 0.000 0.288 212 T C -0.143 174.448 174.700 -0.182 0.000 0.994 212 T CA -0.313 61.658 62.100 -0.216 0.000 0.951 212 T CB 0.797 69.672 68.868 0.013 0.000 0.933 212 T HN 0.252 nan 8.240 nan 0.000 0.447 213 I N 3.585 124.013 120.570 -0.236 0.000 2.354 213 I HA 0.383 4.553 4.170 0.000 0.000 0.292 213 I C -0.942 175.095 176.117 -0.134 0.000 0.989 213 I CA -0.996 60.252 61.300 -0.086 0.000 1.188 213 I CB 1.106 39.077 38.000 -0.048 0.000 1.342 213 I HN 0.581 nan 8.210 nan 0.000 0.457 214 Y N 6.088 126.510 120.300 0.204 0.000 2.331 214 Y HA 0.446 4.996 4.550 0.000 0.000 0.338 214 Y C -0.634 175.463 175.900 0.328 0.000 0.992 214 Y CA -0.611 57.636 58.100 0.245 0.000 1.121 214 Y CB 1.202 39.799 38.460 0.228 0.000 1.184 214 Y HN 0.371 nan 8.280 nan 0.000 0.469 215 Y N 2.216 122.674 120.300 0.263 0.000 2.331 215 Y HA 0.648 5.199 4.550 0.000 0.000 0.326 215 Y C -0.428 175.661 175.900 0.315 0.000 1.020 215 Y CA -1.912 56.365 58.100 0.294 0.000 1.136 215 Y CB 1.647 40.280 38.460 0.288 0.000 1.157 215 Y HN 0.684 nan 8.280 nan 0.000 0.444 216 G N 5.295 114.249 108.800 0.257 0.000 2.347 216 G HA2 0.576 4.536 3.960 0.000 0.000 0.314 216 G HA3 0.576 4.536 3.960 0.000 0.000 0.314 216 G C -1.093 173.808 174.900 0.001 0.000 1.126 216 G CA -0.332 44.849 45.100 0.133 0.000 0.929 216 G HN 0.783 nan 8.290 nan 0.000 0.441 217 V N 0.840 120.762 119.914 0.012 0.000 3.156 217 V HA 0.536 4.656 4.120 0.000 0.000 0.311 217 V C 1.003 177.271 176.094 0.290 0.000 1.208 217 V CA -1.091 61.269 62.300 0.099 0.000 1.063 217 V CB 0.985 32.784 31.823 -0.041 0.000 1.098 217 V HN 0.558 nan 8.190 nan 0.000 0.452 218 Y N 2.106 122.487 120.300 0.135 0.000 2.089 218 Y HA 0.012 4.562 4.550 0.000 0.000 0.282 218 Y C 1.157 177.133 175.900 0.127 0.000 1.139 218 Y CA 2.541 60.719 58.100 0.132 0.000 1.123 218 Y CB 0.078 38.559 38.460 0.033 0.000 0.980 218 Y HN 1.063 nan 8.280 nan 0.000 0.493 219 N N -2.572 116.160 118.700 0.052 0.000 3.316 219 N HA 0.085 4.825 4.740 0.000 0.000 0.300 219 N C 0.564 175.682 175.510 -0.654 0.000 1.567 219 N CA -0.210 52.590 53.050 -0.417 0.000 0.821 219 N CB 0.018 38.339 38.487 -0.277 0.000 1.748 219 N HN 0.007 nan 8.380 nan 0.000 0.603 220 E N -0.259 119.382 120.200 -0.932 0.000 2.058 220 E HA -0.190 4.160 4.350 0.000 0.000 0.194 220 E C -0.030 176.415 176.600 -0.257 0.000 0.997 220 E CA 1.732 57.772 56.400 -0.600 0.000 0.801 220 E CB -0.343 29.094 29.700 -0.437 0.000 0.746 220 E HN 0.565 nan 8.360 nan 0.000 0.450 221 D N -0.585 119.698 120.400 -0.195 0.000 2.350 221 D HA -0.034 4.606 4.640 0.000 0.000 0.216 221 D C 1.362 177.619 176.300 -0.070 0.000 0.968 221 D CA 0.494 54.429 54.000 -0.109 0.000 0.894 221 D CB 0.047 40.789 40.800 -0.097 0.000 0.909 221 D HN -0.010 nan 8.370 nan 0.000 0.520 222 S N -0.309 115.362 115.700 -0.048 0.000 2.556 222 S HA 0.189 4.659 4.470 0.000 0.000 0.216 222 S C 0.877 175.506 174.600 0.048 0.000 0.970 222 S CA -0.346 57.859 58.200 0.008 0.000 0.912 222 S CB 0.432 63.674 63.200 0.070 0.000 0.790 222 S HN 0.212 nan 8.310 nan 0.000 0.504 223 I N 3.231 123.829 120.570 0.046 0.000 2.671 223 I HA 0.013 4.183 4.170 0.000 0.000 0.285 223 I C -0.208 176.047 176.117 0.231 0.000 1.148 223 I CA 0.190 61.599 61.300 0.181 0.000 1.386 223 I CB 0.130 38.192 38.000 0.103 0.000 1.406 223 I HN 0.066 nan 8.210 nan 0.000 0.540 224 L N 7.861 129.309 121.223 0.374 0.000 2.349 224 L HA 0.200 4.540 4.340 0.000 0.000 0.275 224 L C -0.178 176.857 176.870 0.274 0.000 1.115 224 L CA -0.621 54.331 54.840 0.186 0.000 0.820 224 L CB 0.034 42.205 42.059 0.186 0.000 1.135 224 L HN 0.548 nan 8.230 nan 0.000 0.445 225 Y N 0.941 121.310 120.300 0.115 0.000 3.389 225 Y HA -0.238 4.312 4.550 0.000 0.000 0.213 225 Y C 0.953 176.925 175.900 0.121 0.000 1.272 225 Y CA 0.362 58.506 58.100 0.073 0.000 1.444 225 Y CB -1.687 36.803 38.460 0.051 0.000 1.445 225 Y HN 0.509 nan 8.280 nan 0.000 0.583 226 L N 0.561 121.900 121.223 0.194 0.000 2.046 226 L HA -0.196 4.144 4.340 0.000 0.000 0.208 226 L C 1.847 178.812 176.870 0.159 0.000 1.077 226 L CA 2.303 57.254 54.840 0.186 0.000 0.747 226 L CB -0.384 41.733 42.059 0.097 0.000 0.896 226 L HN 0.383 nan 8.230 nan 0.000 0.432 227 N N 0.027 118.791 118.700 0.105 0.000 2.036 227 N HA -0.225 4.515 4.740 0.000 0.000 0.195 227 N C 1.786 177.356 175.510 0.099 0.000 1.037 227 N CA 1.851 54.951 53.050 0.082 0.000 0.855 227 N CB -0.295 38.214 38.487 0.036 0.000 1.033 227 N HN 0.441 nan 8.380 nan 0.000 0.423 228 E N 0.572 120.835 120.200 0.106 0.000 2.047 228 E HA 0.028 4.378 4.350 0.000 0.000 0.191 228 E C 2.192 178.887 176.600 0.159 0.000 0.987 228 E CA 0.425 56.837 56.400 0.021 0.000 0.799 228 E CB -0.372 29.317 29.700 -0.018 0.000 0.752 228 E HN 0.267 nan 8.360 nan 0.000 0.449 229 L N 0.770 122.168 121.223 0.292 0.000 2.127 229 L HA -0.207 4.133 4.340 0.000 0.000 0.211 229 L C 2.146 179.189 176.870 0.289 0.000 1.089 229 L CA 1.306 56.362 54.840 0.359 0.000 0.757 229 L CB -0.292 41.998 42.059 0.386 0.000 0.899 229 L HN 0.195 nan 8.230 nan 0.000 0.434 230 E N -1.238 119.100 120.200 0.230 0.000 2.216 230 E HA -0.211 4.139 4.350 0.000 0.000 0.192 230 E C 1.913 178.582 176.600 0.115 0.000 0.988 230 E CA 0.714 57.217 56.400 0.172 0.000 0.834 230 E CB -0.016 29.773 29.700 0.148 0.000 0.772 230 E HN 0.444 nan 8.360 nan 0.000 0.479 231 Y N 0.505 120.776 120.300 -0.048 0.000 2.145 231 Y HA -0.230 4.320 4.550 0.000 0.000 0.286 231 Y C 1.708 177.506 175.900 -0.170 0.000 1.145 231 Y CA 1.614 59.620 58.100 -0.157 0.000 1.148 231 Y CB -0.349 37.962 38.460 -0.249 0.000 0.981 231 Y HN -0.053 nan 8.280 nan 0.000 0.507 232 F N 0.409 120.386 119.950 0.045 0.000 2.171 232 F HA -0.244 4.283 4.527 -0.000 0.000 0.300 232 F C 2.547 178.254 175.800 -0.155 0.000 1.090 232 F CA 1.480 59.423 58.000 -0.095 0.000 1.293 232 F CB -0.494 38.479 39.000 -0.045 0.000 1.013 232 F HN 0.093 nan 8.300 nan 0.000 0.486 233 Q N 0.426 120.273 119.800 0.078 0.000 2.061 233 Q HA -0.265 4.075 4.340 0.000 0.000 0.204 233 Q C 2.297 178.260 176.000 -0.062 0.000 0.984 233 Q CA 1.804 57.614 55.803 0.011 0.000 0.846 233 Q CB -0.239 28.529 28.738 0.050 0.000 0.902 233 Q HN 0.377 nan 8.270 nan 0.000 0.421 234 K N -0.059 120.269 120.400 -0.121 0.000 2.031 234 K HA -0.100 4.220 4.320 0.000 0.000 0.205 234 K C 1.967 178.388 176.600 -0.298 0.000 1.049 234 K CA 1.041 57.226 56.287 -0.170 0.000 0.939 234 K CB 0.112 32.521 32.500 -0.152 0.000 0.717 234 K HN 0.142 nan 8.250 nan 0.000 0.438 235 M N -0.020 119.254 119.600 -0.543 0.000 2.388 235 M HA -0.016 4.464 4.480 0.000 0.000 0.265 235 M C 0.037 175.780 176.300 -0.928 0.000 1.088 235 M CA 1.025 55.823 55.300 -0.836 0.000 1.134 235 M CB 0.258 32.052 32.600 -1.345 0.000 1.384 235 M HN 0.054 nan 8.290 nan 0.000 0.447 236 Y N -0.224 119.946 120.300 -0.218 0.000 2.511 236 Y HA 0.298 4.848 4.550 0.000 0.000 0.356 236 Y C -1.715 174.127 175.900 -0.097 0.000 1.002 236 Y CA -2.194 55.813 58.100 -0.154 0.000 1.127 236 Y CB -0.155 38.110 38.460 -0.325 0.000 1.137 236 Y HN 0.095 nan 8.280 nan 0.000 0.652 237 P HA 0.003 nan 4.420 nan 0.000 0.241 237 P C 0.250 177.604 177.300 0.091 0.000 1.191 237 P CA 1.002 64.121 63.100 0.031 0.000 0.771 237 P CB 0.577 32.279 31.700 0.005 0.000 0.929 238 N N -0.233 118.547 118.700 0.134 0.000 2.236 238 N HA 0.046 4.786 4.740 0.000 0.000 0.196 238 N C 0.864 176.548 175.510 0.290 0.000 1.114 238 N CA 0.332 53.498 53.050 0.193 0.000 0.859 238 N CB -0.337 38.230 38.487 0.133 0.000 0.982 238 N HN 0.237 nan 8.380 nan 0.000 0.493 239 N N -0.486 118.341 118.700 0.212 0.000 2.273 239 N HA 0.279 5.019 4.740 0.000 0.000 0.192 239 N C -0.436 175.009 175.510 -0.109 0.000 1.132 239 N CA 0.065 53.229 53.050 0.190 0.000 0.887 239 N CB 1.796 40.503 38.487 0.367 0.000 1.048 239 N HN 0.072 nan 8.380 nan 0.000 0.490 240 I N 0.140 120.585 120.570 -0.209 0.000 2.686 240 I HA 0.319 4.489 4.170 0.000 0.000 0.295 240 I C -1.729 174.174 176.117 -0.357 0.000 1.114 240 I CA -0.731 60.365 61.300 -0.341 0.000 1.038 240 I CB 2.108 40.026 38.000 -0.136 0.000 1.238 240 I HN -0.016 nan 8.210 nan 0.000 0.420 241 N N 7.361 125.793 118.700 -0.447 0.000 2.310 241 N HA 0.514 5.254 4.740 0.000 0.000 0.292 241 N C -1.876 173.360 175.510 -0.458 0.000 1.049 241 N CA -0.567 52.273 53.050 -0.348 0.000 0.849 241 N CB 2.665 41.014 38.487 -0.229 0.000 1.532 241 N HN 0.576 nan 8.380 nan 0.000 0.479 242 I N 2.947 123.216 120.570 -0.502 0.000 2.447 242 I HA 0.350 4.520 4.170 0.000 0.000 0.287 242 I C -1.121 174.570 176.117 -0.709 0.000 1.023 242 I CA -0.616 60.343 61.300 -0.568 0.000 1.083 242 I CB 0.936 38.677 38.000 -0.432 0.000 1.245 242 I HN 0.594 nan 8.210 nan 0.000 0.434 243 H N 7.264 126.110 119.070 -0.373 0.000 2.556 243 H HA 0.265 4.821 4.556 0.000 0.000 0.310 243 H C -1.390 173.816 175.328 -0.205 0.000 1.057 243 H CA -0.207 55.703 56.048 -0.232 0.000 1.264 243 H CB 0.653 30.332 29.762 -0.139 0.000 1.404 243 H HN 0.519 nan 8.280 nan 0.000 0.462 244 Y N 1.325 121.631 120.300 0.010 0.000 2.313 244 Y HA 0.237 4.787 4.550 0.000 0.000 0.332 244 Y C 0.488 176.133 175.900 -0.424 0.000 1.071 244 Y CA -0.756 57.214 58.100 -0.216 0.000 1.169 244 Y CB 1.382 39.575 38.460 -0.446 0.000 1.192 244 Y HN 0.278 nan 8.280 nan 0.000 0.487 245 V N 5.458 125.283 119.914 -0.148 0.000 2.305 245 V HA 0.253 4.373 4.120 0.000 0.000 0.275 245 V C -0.659 175.414 176.094 -0.035 0.000 1.020 245 V CA -1.037 61.228 62.300 -0.057 0.000 0.811 245 V CB -0.335 31.597 31.823 0.181 0.000 1.031 245 V HN 0.567 nan 8.190 nan 0.000 0.439 246 F N 2.554 122.592 119.950 0.146 0.000 2.438 246 F HA 0.215 4.742 4.527 0.000 0.000 0.356 246 F C 1.793 177.612 175.800 0.032 0.000 1.099 246 F CA -0.158 57.880 58.000 0.064 0.000 1.185 246 F CB 1.623 40.633 39.000 0.017 0.000 1.115 246 F HN 0.575 nan 8.300 nan 0.000 0.526 247 S N 2.621 118.447 115.700 0.211 0.000 2.489 247 S HA -0.129 4.341 4.470 0.000 0.000 0.228 247 S C 0.391 174.971 174.600 -0.033 0.000 0.995 247 S CA 0.065 58.321 58.200 0.094 0.000 0.934 247 S CB -0.437 62.905 63.200 0.237 0.000 0.771 247 S HN 0.526 nan 8.310 nan 0.000 0.522 248 Y N 3.424 123.492 120.300 -0.386 0.000 2.605 248 Y HA 0.340 4.890 4.550 -0.000 0.000 0.336 248 Y C 1.105 176.884 175.900 -0.202 0.000 1.111 248 Y CA -0.953 56.851 58.100 -0.493 0.000 1.422 248 Y CB 0.475 38.459 38.460 -0.794 0.000 1.193 248 Y HN 0.055 nan 8.280 nan 0.000 0.526 249 K N 2.818 122.937 120.400 -0.468 0.000 2.155 249 K HA -0.111 4.209 4.320 0.000 0.000 0.203 249 K C 0.568 176.893 176.600 -0.457 0.000 1.052 249 K CA 1.303 57.370 56.287 -0.366 0.000 0.948 249 K CB -0.044 32.304 32.500 -0.254 0.000 0.728 249 K HN 0.844 nan 8.250 nan 0.000 0.448 250 Q N -0.112 119.183 119.800 -0.841 0.000 2.439 250 Q HA -0.234 4.106 4.340 0.000 0.000 0.247 250 Q C -0.852 174.964 176.000 -0.307 0.000 0.899 250 Q CA 0.637 56.086 55.803 -0.590 0.000 1.201 250 Q CB -1.309 27.232 28.738 -0.328 0.000 1.608 250 Q HN 0.331 nan 8.270 nan 0.000 0.563 251 N N -1.257 117.274 118.700 -0.282 0.000 3.429 251 N HA 0.022 4.762 4.740 0.000 0.000 0.221 251 N C 0.395 175.819 175.510 -0.144 0.000 1.195 251 N CA 0.698 53.651 53.050 -0.163 0.000 0.938 251 N CB 0.626 39.033 38.487 -0.133 0.000 1.609 251 N HN 0.057 nan 8.380 nan 0.000 0.704 252 S N 1.186 116.826 115.700 -0.100 0.000 2.383 252 S HA -0.113 4.357 4.470 0.000 0.000 0.229 252 S C 0.515 175.083 174.600 -0.053 0.000 1.030 252 S CA 0.976 59.137 58.200 -0.065 0.000 1.002 252 S CB -0.072 63.110 63.200 -0.030 0.000 0.829 252 S HN 0.518 nan 8.310 nan 0.000 0.467 253 D N 3.122 123.492 120.400 -0.051 0.000 2.662 253 D HA 0.610 5.250 4.640 0.000 0.000 0.228 253 D C -0.073 176.198 176.300 -0.049 0.000 1.093 253 D CA 0.462 54.437 54.000 -0.041 0.000 1.075 253 D CB -0.021 40.759 40.800 -0.034 0.000 1.122 253 D HN 0.547 nan 8.370 nan 0.000 0.475 254 A N 0.681 123.471 122.820 -0.050 0.000 2.604 254 A HA 0.578 4.898 4.320 0.000 0.000 0.295 254 A C 0.285 177.846 177.584 -0.038 0.000 1.067 254 A CA -0.823 51.182 52.037 -0.053 0.000 0.683 254 A CB 1.306 20.255 19.000 -0.084 0.000 1.281 254 A HN 0.188 nan 8.150 nan 0.000 0.407 255 T N -0.777 113.763 114.554 -0.023 0.000 2.852 255 T HA 0.636 4.986 4.350 0.000 0.000 0.281 255 T C 0.544 175.220 174.700 -0.039 0.000 0.993 255 T CA -0.265 61.825 62.100 -0.017 0.000 0.933 255 T CB 0.685 69.554 68.868 0.001 0.000 1.187 255 T HN 0.678 nan 8.240 nan 0.000 0.559 256 S N 0.617 116.273 115.700 -0.073 0.000 2.533 256 S HA 0.361 4.831 4.470 0.000 0.000 0.282 256 S C -0.968 173.516 174.600 -0.194 0.000 1.304 256 S CA -0.413 57.648 58.200 -0.231 0.000 1.063 256 S CB -0.708 62.361 63.200 -0.217 0.000 0.881 256 S HN 0.559 nan 8.310 nan 0.000 0.493 257 F N 4.613 124.279 119.950 -0.473 0.000 2.771 257 F HA 0.458 4.985 4.527 -0.000 0.000 0.365 257 F C -0.942 174.664 175.800 -0.323 0.000 1.169 257 F CA -0.687 57.143 58.000 -0.283 0.000 1.093 257 F CB 0.426 39.333 39.000 -0.155 0.000 1.363 257 F HN 0.567 nan 8.300 nan 0.000 0.496 258 Y N 2.906 123.084 120.300 -0.203 0.000 2.593 258 Y HA 0.300 4.850 4.550 -0.000 0.000 0.330 258 Y C 1.065 176.849 175.900 -0.194 0.000 1.223 258 Y CA -0.724 57.308 58.100 -0.114 0.000 1.350 258 Y CB 0.889 39.284 38.460 -0.108 0.000 1.499 258 Y HN 0.199 nan 8.280 nan 0.000 0.554 259 V N 0.676 120.677 119.914 0.145 0.000 2.568 259 V HA -0.303 3.817 4.120 0.000 0.000 0.253 259 V C 1.415 177.466 176.094 -0.071 0.000 1.072 259 V CA 2.055 64.404 62.300 0.081 0.000 1.084 259 V CB -0.378 31.551 31.823 0.177 0.000 0.676 259 V HN 0.825 nan 8.190 nan 0.000 0.469 260 Q N -0.373 119.365 119.800 -0.103 0.000 2.119 260 Q HA -0.152 4.188 4.340 0.000 0.000 0.201 260 Q C 1.930 177.790 176.000 -0.234 0.000 0.972 260 Q CA 1.984 57.686 55.803 -0.168 0.000 0.847 260 Q CB -0.219 28.449 28.738 -0.116 0.000 0.903 260 Q HN 0.671 nan 8.270 nan 0.000 0.433 261 D N 0.133 120.306 120.400 -0.379 0.000 2.234 261 D HA -0.112 4.528 4.640 0.000 0.000 0.205 261 D C 1.492 177.546 176.300 -0.410 0.000 0.962 261 D CA 0.565 54.242 54.000 -0.539 0.000 0.855 261 D CB 0.136 40.297 40.800 -1.065 0.000 0.951 261 D HN 0.226 nan 8.370 nan 0.000 0.500 262 E N 1.012 121.028 120.200 -0.307 0.000 2.072 262 E HA -0.086 4.264 4.350 0.000 0.000 0.191 262 E C 2.401 178.961 176.600 -0.067 0.000 0.985 262 E CA 0.237 56.669 56.400 0.053 0.000 0.801 262 E CB 0.001 29.820 29.700 0.199 0.000 0.750 262 E HN 0.316 nan 8.360 nan 0.000 0.452 263 I N 0.062 120.464 120.570 -0.279 0.000 2.264 263 I HA -0.280 3.890 4.170 0.000 0.000 0.248 263 I C 2.280 178.234 176.117 -0.271 0.000 1.111 263 I CA 1.165 62.169 61.300 -0.494 0.000 1.382 263 I CB -0.865 36.635 38.000 -0.833 0.000 1.060 263 I HN 0.124 nan 8.210 nan 0.000 0.418 264 Y N 1.536 121.685 120.300 -0.251 0.000 2.373 264 Y HA -0.134 4.416 4.550 0.000 0.000 0.293 264 Y C 2.646 178.513 175.900 -0.055 0.000 1.129 264 Y CA 1.445 59.459 58.100 -0.144 0.000 1.226 264 Y CB -0.071 38.308 38.460 -0.134 0.000 1.000 264 Y HN 0.030 nan 8.280 nan 0.000 0.549 265 K N 0.274 120.704 120.400 0.048 0.000 2.155 265 K HA -0.048 4.272 4.320 0.000 0.000 0.203 265 K C 0.629 177.225 176.600 -0.006 0.000 1.052 265 K CA 0.887 57.215 56.287 0.070 0.000 0.948 265 K CB 0.064 32.681 32.500 0.195 0.000 0.728 265 K HN 0.199 nan 8.250 nan 0.000 0.448 266 R N 0.659 121.143 120.500 -0.027 0.000 3.311 266 R HA 0.134 4.474 4.340 0.000 0.000 0.332 266 R C 0.798 177.092 176.300 -0.009 0.000 1.317 266 R CA -0.203 55.899 56.100 0.003 0.000 1.192 266 R CB 0.499 30.837 30.300 0.063 0.000 1.454 266 R HN 0.068 nan 8.270 nan 0.000 0.605 267 K N 0.452 120.780 120.400 -0.120 0.000 2.000 267 K HA -0.194 4.127 4.320 0.000 0.000 0.218 267 K C 1.511 178.121 176.600 0.017 0.000 1.053 267 K CA 2.460 58.654 56.287 -0.156 0.000 0.946 267 K CB 0.004 32.305 32.500 -0.332 0.000 0.723 267 K HN 0.182 nan 8.250 nan 0.000 0.446 268 T N 0.849 115.410 114.554 0.012 0.000 2.777 268 T HA -0.109 4.242 4.350 0.000 0.000 0.266 268 T C 1.598 176.361 174.700 0.104 0.000 1.040 268 T CA 1.457 63.587 62.100 0.051 0.000 1.141 268 T CB -0.243 68.641 68.868 0.026 0.000 0.868 268 T HN 0.339 nan 8.240 nan 0.000 0.444 269 E N 0.635 120.908 120.200 0.121 0.000 2.118 269 E HA -0.101 4.249 4.350 0.000 0.000 0.195 269 E C 1.795 178.536 176.600 0.235 0.000 0.992 269 E CA 0.960 57.456 56.400 0.160 0.000 0.804 269 E CB -0.336 29.455 29.700 0.152 0.000 0.741 269 E HN 0.453 nan 8.360 nan 0.000 0.458 270 F N 1.251 121.262 119.950 0.102 0.000 2.113 270 F HA -0.128 4.399 4.527 0.000 0.000 0.297 270 F C 1.914 177.798 175.800 0.141 0.000 1.103 270 F CA 1.230 59.304 58.000 0.123 0.000 1.248 270 F CB -0.139 38.871 39.000 0.017 0.000 0.999 270 F HN -0.087 nan 8.300 nan 0.000 0.475 271 L N 0.181 121.498 121.223 0.157 0.000 2.046 271 L HA -0.285 4.055 4.340 0.000 0.000 0.208 271 L C 2.177 179.094 176.870 0.078 0.000 1.077 271 L CA 1.406 56.296 54.840 0.082 0.000 0.747 271 L CB -0.807 41.319 42.059 0.111 0.000 0.896 271 L HN 0.165 nan 8.230 nan 0.000 0.432 272 N N 0.001 118.760 118.700 0.098 0.000 2.104 272 N HA -0.178 4.562 4.740 0.000 0.000 0.190 272 N C 1.867 177.495 175.510 0.197 0.000 1.024 272 N CA 1.229 54.350 53.050 0.119 0.000 0.853 272 N CB -0.440 38.131 38.487 0.141 0.000 1.008 272 N HN 0.236 nan 8.380 nan 0.000 0.424 273 L N -0.765 120.565 121.223 0.179 0.000 2.012 273 L HA -0.164 4.176 4.340 0.000 0.000 0.210 273 L C 2.128 179.071 176.870 0.122 0.000 1.073 273 L CA 1.168 56.117 54.840 0.183 0.000 0.748 273 L CB -0.429 41.675 42.059 0.076 0.000 0.891 273 L HN 0.085 nan 8.230 nan 0.000 0.431 274 F N 0.763 120.620 119.950 -0.155 0.000 2.113 274 F HA -0.191 4.337 4.527 0.000 0.000 0.297 274 F C 2.396 178.148 175.800 -0.080 0.000 1.103 274 F CA 1.582 59.483 58.000 -0.164 0.000 1.248 274 F CB -0.146 38.683 39.000 -0.286 0.000 0.999 274 F HN 0.108 nan 8.300 nan 0.000 0.475 275 N N 0.256 118.968 118.700 0.020 0.000 2.182 275 N HA -0.109 4.631 4.740 0.000 0.000 0.186 275 N C 1.372 176.802 175.510 -0.134 0.000 1.036 275 N CA 1.386 54.401 53.050 -0.059 0.000 0.850 275 N CB -0.800 37.702 38.487 0.025 0.000 1.010 275 N HN 0.291 nan 8.380 nan 0.000 0.432 276 N N -0.123 118.500 118.700 -0.128 0.000 2.446 276 N HA -0.029 4.711 4.740 0.000 0.000 0.179 276 N C 0.407 175.626 175.510 -0.486 0.000 1.054 276 N CA 0.528 53.398 53.050 -0.300 0.000 0.905 276 N CB 0.085 38.356 38.487 -0.361 0.000 0.973 276 N HN 0.386 nan 8.380 nan 0.000 0.448 277 Y N 0.287 120.510 120.300 -0.128 0.000 2.557 277 Y HA 0.282 4.832 4.550 0.000 0.000 0.247 277 Y C 0.024 175.809 175.900 -0.191 0.000 1.164 277 Y CA -0.480 57.538 58.100 -0.137 0.000 1.218 277 Y CB 0.448 38.846 38.460 -0.104 0.000 1.210 277 Y HN -0.241 nan 8.280 nan 0.000 0.529 278 K N 0.233 120.537 120.400 -0.160 0.000 3.257 278 K HA -0.217 4.103 4.320 0.000 0.000 0.270 278 K C -0.627 175.791 176.600 -0.303 0.000 0.984 278 K CA 0.150 56.267 56.287 -0.283 0.000 0.739 278 K CB -1.849 30.522 32.500 -0.215 0.000 1.351 278 K HN 0.289 nan 8.250 nan 0.000 0.463 279 C N 1.608 120.711 119.300 -0.330 0.000 2.601 279 C HA 0.103 4.563 4.460 0.000 0.000 0.409 279 C C 0.984 175.896 174.990 -0.130 0.000 1.293 279 C CA -0.588 58.315 59.018 -0.192 0.000 2.101 279 C CB 0.297 28.028 27.740 -0.015 0.000 2.639 279 C HN 0.311 nan 8.230 nan 0.000 0.592 280 E N 2.372 122.581 120.200 0.014 0.000 2.130 280 E HA 0.278 4.628 4.350 0.000 0.000 0.284 280 E C -0.591 176.322 176.600 0.522 0.000 1.018 280 E CA -0.301 56.269 56.400 0.284 0.000 0.817 280 E CB 1.371 31.335 29.700 0.441 0.000 1.078 280 E HN 0.459 nan 8.360 nan 0.000 0.396 281 L N 4.380 125.875 121.223 0.454 0.000 2.307 281 L HA 0.342 4.682 4.340 0.000 0.000 0.282 281 L C -1.501 175.607 176.870 0.397 0.000 1.051 281 L CA -0.470 54.655 54.840 0.475 0.000 0.804 281 L CB 0.458 42.740 42.059 0.372 0.000 1.197 281 L HN 0.305 nan 8.230 nan 0.000 0.431 282 Y N 5.508 126.156 120.300 0.581 0.000 2.373 282 Y HA 0.591 5.141 4.550 0.000 0.000 0.336 282 Y C -0.486 175.867 175.900 0.754 0.000 0.979 282 Y CA -0.842 57.694 58.100 0.726 0.000 1.080 282 Y CB 1.789 40.723 38.460 0.790 0.000 1.190 282 Y HN 0.318 nan 8.280 nan 0.000 0.446 283 I N 3.261 124.345 120.570 0.856 0.000 2.406 283 I HA 0.383 4.553 4.170 0.000 0.000 0.290 283 I C -0.724 175.655 176.117 0.437 0.000 0.999 283 I CA -0.703 60.944 61.300 0.578 0.000 1.124 283 I CB 1.345 39.545 38.000 0.334 0.000 1.289 283 I HN 0.661 nan 8.210 nan 0.000 0.441 284 C N 5.301 124.803 119.300 0.335 0.000 2.599 284 C HA 0.846 5.306 4.460 0.000 0.000 0.354 284 C C 0.398 175.381 174.990 -0.012 0.000 1.092 284 C CA 0.834 59.853 59.018 0.002 0.000 1.280 284 C CB 0.164 27.787 27.740 -0.195 0.000 1.829 284 C HN 1.162 nan 8.230 nan 0.000 0.454 285 G N 4.510 113.182 108.800 -0.214 0.000 2.217 285 G HA2 0.101 4.061 3.960 0.000 0.000 0.126 285 G HA3 0.101 4.061 3.960 0.000 0.000 0.126 285 G C -0.793 173.874 174.900 -0.387 0.000 1.293 285 G CA -0.614 44.265 45.100 -0.369 0.000 1.219 285 G HN 0.871 nan 8.290 nan 0.000 0.477 286 H N 1.267 120.226 119.070 -0.185 0.000 2.871 286 H HA 0.220 4.776 4.556 -0.000 0.000 0.355 286 H C 1.216 176.487 175.328 -0.096 0.000 1.092 286 H CA 0.814 56.770 56.048 -0.154 0.000 1.420 286 H CB 1.452 31.125 29.762 -0.149 0.000 1.400 286 H HN 0.365 nan 8.280 nan 0.000 0.604 287 K N 1.028 121.455 120.400 0.045 0.000 2.217 287 K HA -0.058 4.262 4.320 0.000 0.000 0.202 287 K C 2.002 178.647 176.600 0.076 0.000 1.051 287 K CA 0.775 57.090 56.287 0.046 0.000 0.952 287 K CB 0.199 32.722 32.500 0.039 0.000 0.736 287 K HN 0.367 nan 8.250 nan 0.000 0.453 288 S N 0.732 116.462 115.700 0.050 0.000 2.447 288 S HA -0.035 4.435 4.470 0.000 0.000 0.233 288 S C 1.756 176.383 174.600 0.046 0.000 1.006 288 S CA 0.825 59.041 58.200 0.026 0.000 0.957 288 S CB -0.344 62.820 63.200 -0.060 0.000 0.773 288 S HN 0.216 nan 8.310 nan 0.000 0.507 289 I N 1.496 122.096 120.570 0.050 0.000 2.286 289 I HA -0.203 3.967 4.170 0.000 0.000 0.248 289 I C 2.668 178.820 176.117 0.057 0.000 1.115 289 I CA 1.095 62.424 61.300 0.049 0.000 1.392 289 I CB -0.384 37.667 38.000 0.085 0.000 1.065 289 I HN 0.217 nan 8.210 nan 0.000 0.418 290 R N 0.656 121.206 120.500 0.083 0.000 2.115 290 R HA -0.256 4.084 4.340 0.000 0.000 0.239 290 R C 2.501 178.803 176.300 0.003 0.000 1.133 290 R CA 2.260 58.390 56.100 0.051 0.000 0.935 290 R CB -0.540 29.800 30.300 0.066 0.000 0.853 290 R HN 0.228 nan 8.270 nan 0.000 0.433 291 Y N 0.428 120.721 120.300 -0.012 0.000 2.114 291 Y HA -0.212 4.338 4.550 0.000 0.000 0.284 291 Y C 2.599 178.478 175.900 -0.035 0.000 1.143 291 Y CA 2.091 60.178 58.100 -0.022 0.000 1.135 291 Y CB -0.161 38.283 38.460 -0.027 0.000 0.980 291 Y HN 0.114 nan 8.280 nan 0.000 0.499 292 K N -0.397 120.055 120.400 0.087 0.000 2.097 292 K HA -0.130 4.190 4.320 0.000 0.000 0.205 292 K C 1.893 178.478 176.600 -0.025 0.000 1.050 292 K CA 1.233 57.522 56.287 0.004 0.000 0.938 292 K CB -0.214 32.252 32.500 -0.056 0.000 0.718 292 K HN 0.115 nan 8.250 nan 0.000 0.442 293 V N 1.159 121.039 119.914 -0.057 0.000 2.358 293 V HA -0.243 3.877 4.120 0.000 0.000 0.246 293 V C 2.308 178.388 176.094 -0.024 0.000 1.047 293 V CA 1.320 63.566 62.300 -0.089 0.000 1.035 293 V CB -0.285 31.489 31.823 -0.080 0.000 0.658 293 V HN 0.388 nan 8.190 nan 0.000 0.452 294 M N -0.657 118.910 119.600 -0.055 0.000 2.213 294 M HA -0.143 4.337 4.480 0.000 0.000 0.263 294 M C 1.955 178.227 176.300 -0.046 0.000 1.062 294 M CA 1.427 56.675 55.300 -0.086 0.000 1.105 294 M CB -1.265 31.230 32.600 -0.176 0.000 1.385 294 M HN 0.354 nan 8.290 nan 0.000 0.417 295 D N 0.441 120.835 120.400 -0.010 0.000 2.224 295 D HA -0.019 4.621 4.640 0.000 0.000 0.205 295 D C 2.023 178.363 176.300 0.066 0.000 0.965 295 D CA 0.856 54.876 54.000 0.032 0.000 0.852 295 D CB 0.267 41.097 40.800 0.050 0.000 0.947 295 D HN 0.368 nan 8.370 nan 0.000 0.494 296 I N 0.374 120.992 120.570 0.080 0.000 2.333 296 I HA -0.164 4.006 4.170 0.000 0.000 0.246 296 I C 2.250 178.414 176.117 0.078 0.000 1.106 296 I CA 0.471 61.836 61.300 0.108 0.000 1.411 296 I CB -0.059 38.009 38.000 0.113 0.000 1.082 296 I HN -0.074 nan 8.210 nan 0.000 0.420 297 L N 0.453 121.702 121.223 0.044 0.000 2.551 297 L HA -0.007 4.334 4.340 0.000 0.000 0.228 297 L C 0.811 177.673 176.870 -0.014 0.000 1.153 297 L CA 0.906 55.732 54.840 -0.023 0.000 0.851 297 L CB -0.376 41.579 42.059 -0.173 0.000 0.959 297 L HN 0.222 nan 8.230 nan 0.000 0.451 307 K N 1.270 121.699 120.400 0.047 0.000 2.374 307 K HA 0.250 4.570 4.320 0.000 0.000 0.196 307 K C 1.501 178.162 176.600 0.102 0.000 1.023 307 K CA 0.050 56.394 56.287 0.095 0.000 1.103 307 K CB 0.611 33.248 32.500 0.230 0.000 0.848 307 K HN 0.247 nan 8.250 nan 0.000 0.528 308 K N 1.340 121.760 120.400 0.034 0.000 2.147 308 K HA -0.093 4.227 4.320 0.000 0.000 0.205 308 K C 1.437 177.996 176.600 -0.068 0.000 1.049 308 K CA 1.141 57.422 56.287 -0.010 0.000 0.936 308 K CB 0.102 32.589 32.500 -0.021 0.000 0.722 308 K HN 0.064 nan 8.250 nan 0.000 0.446 309 K N 0.320 120.682 120.400 -0.063 0.000 2.486 309 K HA 0.002 4.322 4.320 0.000 0.000 0.194 309 K C 1.651 178.146 176.600 -0.175 0.000 1.033 309 K CA 0.320 56.543 56.287 -0.107 0.000 1.004 309 K CB 0.206 32.684 32.500 -0.037 0.000 0.798 309 K HN 0.046 nan 8.250 nan 0.000 0.495 310 R N 0.389 120.826 120.500 -0.106 0.000 2.297 310 R HA 0.067 4.407 4.340 0.000 0.000 0.197 310 R C -0.047 176.164 176.300 -0.149 0.000 0.943 310 R CA 0.236 56.306 56.100 -0.051 0.000 1.038 310 R CB 0.484 30.800 30.300 0.026 0.000 0.957 310 R HN -0.076 nan 8.270 nan 0.000 0.484 311 V N 1.798 121.541 119.914 -0.286 0.000 2.472 311 V HA 0.248 4.368 4.120 0.000 0.000 0.290 311 V C -0.215 175.571 176.094 -0.513 0.000 1.037 311 V CA -0.644 61.516 62.300 -0.235 0.000 0.908 311 V CB 1.654 33.434 31.823 -0.071 0.000 0.985 311 V HN 0.196 nan 8.190 nan 0.000 0.454 312 H N 2.971 122.037 119.070 -0.007 0.000 2.840 312 H HA 0.568 5.124 4.556 0.000 0.000 0.340 312 H C -1.337 174.253 175.328 0.437 0.000 1.004 312 H CA -0.435 55.674 56.048 0.102 0.000 1.288 312 H CB 2.280 31.867 29.762 -0.292 0.000 1.607 312 H HN 0.421 nan 8.280 nan 0.000 0.522 313 V N 3.065 123.265 119.914 0.475 0.000 2.444 313 V HA 0.207 4.327 4.120 0.000 0.000 0.294 313 V C 0.105 176.298 176.094 0.166 0.000 1.022 313 V CA -0.551 61.935 62.300 0.311 0.000 0.850 313 V CB 2.274 34.197 31.823 0.166 0.000 0.992 313 V HN 0.763 nan 8.190 nan 0.000 0.426 314 E N 3.778 123.917 120.200 -0.103 0.000 2.731 314 E HA 0.446 4.796 4.350 0.000 0.000 0.248 314 E C -0.976 175.544 176.600 -0.133 0.000 1.084 314 E CA -0.313 55.943 56.400 -0.240 0.000 0.776 314 E CB 1.691 30.961 29.700 -0.716 0.000 1.404 314 E HN 0.663 nan 8.360 nan 0.000 0.395 315 V N 1.107 121.007 119.914 -0.023 0.000 2.612 315 V HA 0.761 4.881 4.120 0.000 0.000 0.301 315 V C -0.547 175.575 176.094 0.047 0.000 1.046 315 V CA -0.397 61.870 62.300 -0.055 0.000 0.946 315 V CB 0.401 32.203 31.823 -0.036 0.000 1.003 315 V HN 0.501 nan 8.190 nan 0.000 0.459 316 Y N 0.000 120.241 120.300 -0.098 0.000 2.660 316 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 316 Y CA 0.000 58.039 58.100 -0.101 0.000 1.940 316 Y CB 0.000 38.389 38.460 -0.118 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758