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 1psa_1_B DATA FIRST_RESID 1 DATA SEQUENCE IGDEPLENYL DTEYFGTIGI GTPAQDFTVI FDTGSSNLWV PSVYcSSLAc DATA SEQUENCE SDHNQFNPDD SSTFEATSQE LSITYGTGSM TGILGYDTVQ VGGISDTNQI DATA SEQUENCE FGLSETEPGS FLYYAPFDGI LGLAYPSISA SGATPVFDNL WDQGLVSQDL DATA SEQUENCE FSVYLSSNDD SGSVVLLGGI DSSYYTGSLN WVPVSVEGYW QITLDSITMD DATA SEQUENCE GETIAcSGGc QAIVDTGTSL LTGPTSAIAN IQSDIGASEN SDGEMVIScS DATA SEQUENCE SIDSLPDIVF TINGVQYPLS PSAYILQDDD ScTSGFEGMD VPTSSGELWI DATA SEQUENCE LGDVFIRQYY TVFDRANNKV GLAPVA 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 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.197 176.117 0.133 0.000 1.063 1 I CA 0.000 61.395 61.300 0.159 0.000 1.566 1 I CB 0.000 38.090 38.000 0.150 0.000 1.214 2 G N 3.629 112.514 108.800 0.143 0.000 2.432 2 G HA2 0.555 4.515 3.960 -0.001 0.000 0.331 2 G HA3 0.555 4.515 3.960 -0.001 0.000 0.331 2 G C -1.847 173.108 174.900 0.092 0.000 1.170 2 G CA -0.347 44.818 45.100 0.110 0.000 0.943 2 G HN 0.680 nan 8.290 nan 0.000 0.483 3 D N -0.493 119.947 120.400 0.067 0.000 2.425 3 D HA 0.415 5.055 4.640 -0.001 0.000 0.240 3 D C -0.727 175.579 176.300 0.009 0.000 1.080 3 D CA -0.416 53.615 54.000 0.051 0.000 0.836 3 D CB 1.720 42.560 40.800 0.066 0.000 1.125 3 D HN 0.243 nan 8.370 nan 0.000 0.525 4 E N 4.215 124.378 120.200 -0.061 0.000 2.101 4 E HA 0.382 4.732 4.350 -0.001 0.000 0.260 4 E C -2.604 173.910 176.600 -0.142 0.000 0.897 4 E CA -2.593 53.727 56.400 -0.133 0.000 0.744 4 E CB 1.092 30.592 29.700 -0.333 0.000 1.140 4 E HN 0.178 nan 8.360 nan 0.000 0.419 5 P HA 0.071 nan 4.420 nan 0.000 0.266 5 P C -0.871 176.406 177.300 -0.039 0.000 1.195 5 P CA 0.279 63.367 63.100 -0.020 0.000 0.768 5 P CB 0.513 32.225 31.700 0.020 0.000 0.838 6 L N 1.991 123.195 121.223 -0.033 0.000 2.401 6 L HA 0.396 4.736 4.340 -0.001 0.000 0.266 6 L C 0.310 177.145 176.870 -0.059 0.000 0.991 6 L CA -0.923 53.898 54.840 -0.033 0.000 0.818 6 L CB 2.127 44.172 42.059 -0.024 0.000 1.321 6 L HN 0.207 nan 8.230 nan 0.000 0.413 7 E N 2.800 122.884 120.200 -0.193 0.000 2.229 7 E HA 0.122 4.472 4.350 -0.001 0.000 0.283 7 E C -0.978 175.312 176.600 -0.517 0.000 1.030 7 E CA -0.255 55.940 56.400 -0.342 0.000 0.836 7 E CB 1.514 30.929 29.700 -0.474 0.000 1.068 7 E HN 0.359 nan 8.360 nan 0.000 0.401 8 N N 4.410 122.884 118.700 -0.376 0.000 2.485 8 N HA -0.015 4.724 4.740 -0.001 0.000 0.243 8 N C -1.583 173.694 175.510 -0.388 0.000 0.987 8 N CA -0.322 52.376 53.050 -0.585 0.000 0.940 8 N CB 0.107 38.361 38.487 -0.388 0.000 1.122 8 N HN 0.335 nan 8.380 nan 0.000 0.509 9 Y N 5.741 125.708 120.300 -0.554 0.000 2.385 9 Y HA 0.320 4.870 4.550 -0.000 0.000 0.341 9 Y C 0.906 176.684 175.900 -0.203 0.000 0.965 9 Y CA -0.757 57.187 58.100 -0.259 0.000 1.180 9 Y CB 0.260 38.674 38.460 -0.077 0.000 1.139 9 Y HN 0.553 nan 8.280 nan 0.000 0.502 10 L N 5.604 126.595 121.223 -0.386 0.000 4.137 10 L HA -0.427 3.913 4.340 -0.001 0.000 0.421 10 L C 0.037 176.746 176.870 -0.269 0.000 1.162 10 L CA 1.043 55.657 54.840 -0.377 0.000 0.978 10 L CB -1.264 40.443 42.059 -0.588 0.000 1.957 10 L HN 0.739 nan 8.230 nan 0.000 0.978 11 D N -2.109 118.123 120.400 -0.279 0.000 2.983 11 D HA -0.201 4.439 4.640 -0.001 0.000 0.225 11 D C 1.115 177.355 176.300 -0.099 0.000 1.174 11 D CA 1.570 55.457 54.000 -0.187 0.000 0.831 11 D CB -0.975 39.793 40.800 -0.053 0.000 1.104 11 D HN 0.594 nan 8.370 nan 0.000 0.421 12 T N -0.985 113.463 114.554 -0.176 0.000 2.987 12 T HA 0.079 4.429 4.350 -0.001 0.000 0.248 12 T C 0.284 175.024 174.700 0.068 0.000 0.997 12 T CA 0.217 62.304 62.100 -0.021 0.000 1.013 12 T CB 1.122 69.950 68.868 -0.067 0.000 1.077 12 T HN 0.202 nan 8.240 nan 0.000 0.483 13 E N 0.575 120.769 120.200 -0.010 0.000 2.278 13 E HA 0.426 4.776 4.350 -0.001 0.000 0.272 13 E C -1.910 174.627 176.600 -0.104 0.000 0.890 13 E CA -0.748 55.745 56.400 0.155 0.000 0.770 13 E CB 1.752 31.712 29.700 0.432 0.000 1.212 13 E HN 0.209 nan 8.360 nan 0.000 0.415 14 Y N 2.178 122.457 120.300 -0.035 0.000 2.335 14 Y HA 0.508 5.058 4.550 -0.001 0.000 0.338 14 Y C -0.471 175.384 175.900 -0.076 0.000 0.977 14 Y CA -1.018 56.977 58.100 -0.176 0.000 1.114 14 Y CB 0.926 39.308 38.460 -0.130 0.000 1.182 14 Y HN 0.453 nan 8.280 nan 0.000 0.463 15 F N -0.306 119.729 119.950 0.142 0.000 2.613 15 F HA 0.996 5.523 4.527 0.000 0.000 0.310 15 F C -0.207 175.698 175.800 0.176 0.000 1.085 15 F CA -1.662 56.419 58.000 0.135 0.000 0.945 15 F CB 1.230 40.261 39.000 0.052 0.000 1.298 15 F HN 0.562 nan 8.300 nan 0.000 0.455 16 G N -0.302 108.813 108.800 0.525 0.000 3.015 16 G HA2 0.613 4.572 3.960 -0.001 0.000 0.281 16 G HA3 0.613 4.572 3.960 -0.001 0.000 0.281 16 G C -1.704 173.424 174.900 0.379 0.000 1.386 16 G CA -1.038 44.307 45.100 0.408 0.000 0.959 16 G HN 0.722 nan 8.290 nan 0.000 0.522 17 T N 0.516 115.235 114.554 0.274 0.000 2.859 17 T HA 0.622 4.972 4.350 -0.001 0.000 0.281 17 T C -0.023 174.791 174.700 0.190 0.000 1.005 17 T CA -0.064 62.156 62.100 0.200 0.000 1.025 17 T CB 0.882 69.836 68.868 0.144 0.000 0.977 17 T HN 0.616 nan 8.240 nan 0.000 0.458 18 I N -0.884 119.781 120.570 0.159 0.000 3.074 18 I HA 0.956 5.125 4.170 -0.001 0.000 0.310 18 I C -0.189 176.014 176.117 0.144 0.000 1.153 18 I CA -1.419 59.959 61.300 0.129 0.000 0.993 18 I CB 2.331 40.369 38.000 0.063 0.000 1.237 18 I HN 0.701 nan 8.210 nan 0.000 0.443 19 G N 2.893 111.760 108.800 0.112 0.000 2.495 19 G HA2 0.786 4.745 3.960 -0.001 0.000 0.318 19 G HA3 0.786 4.745 3.960 -0.001 0.000 0.318 19 G C -1.214 173.741 174.900 0.092 0.000 1.257 19 G CA -0.754 44.429 45.100 0.138 0.000 0.962 19 G HN 0.595 nan 8.290 nan 0.000 0.483 20 I N 1.499 122.160 120.570 0.152 0.000 2.447 20 I HA 0.706 4.876 4.170 -0.001 0.000 0.287 20 I C 0.499 176.730 176.117 0.190 0.000 1.023 20 I CA -0.310 60.956 61.300 -0.056 0.000 1.083 20 I CB 1.793 39.489 38.000 -0.507 0.000 1.245 20 I HN 1.040 nan 8.210 nan 0.000 0.434 21 G N 3.893 112.783 108.800 0.150 0.000 2.384 21 G HA2 -0.011 3.949 3.960 -0.001 0.000 0.668 21 G HA3 -0.011 3.949 3.960 -0.001 0.000 0.668 21 G C -0.891 174.119 174.900 0.184 0.000 1.280 21 G CA -0.953 44.314 45.100 0.279 0.000 0.992 21 G HN 0.500 nan 8.290 nan 0.000 0.512 22 T N 3.233 117.893 114.554 0.177 0.000 2.985 22 T HA 0.653 5.002 4.350 -0.001 0.000 0.315 22 T C -2.403 172.352 174.700 0.091 0.000 1.001 22 T CA -0.528 61.642 62.100 0.116 0.000 1.016 22 T CB 2.477 71.408 68.868 0.105 0.000 0.993 22 T HN 0.657 nan 8.240 nan 0.000 0.454 23 P HA 0.363 nan 4.420 nan 0.000 0.272 23 P C -0.631 176.721 177.300 0.086 0.000 1.240 23 P CA -0.528 62.609 63.100 0.062 0.000 0.791 23 P CB 0.621 32.343 31.700 0.037 0.000 0.978 24 A N 2.292 125.162 122.820 0.083 0.000 2.409 24 A HA 0.164 4.484 4.320 -0.001 0.000 0.267 24 A C 0.355 177.997 177.584 0.098 0.000 1.127 24 A CA -0.191 51.913 52.037 0.111 0.000 0.795 24 A CB -0.492 18.560 19.000 0.087 0.000 1.061 24 A HN 0.517 nan 8.150 nan 0.000 0.502 25 Q N 1.551 121.455 119.800 0.174 0.000 2.243 25 Q HA 0.353 4.693 4.340 -0.001 0.000 0.252 25 Q C -0.746 175.258 176.000 0.007 0.000 0.909 25 Q CA -0.660 55.187 55.803 0.073 0.000 0.922 25 Q CB 1.467 30.336 28.738 0.217 0.000 1.215 25 Q HN 0.841 nan 8.270 nan 0.000 0.427 26 D N 1.382 121.645 120.400 -0.228 0.000 2.181 26 D HA 0.506 5.146 4.640 -0.001 0.000 0.248 26 D C -0.865 175.179 176.300 -0.426 0.000 1.020 26 D CA -0.400 53.513 54.000 -0.145 0.000 0.891 26 D CB 0.958 41.712 40.800 -0.076 0.000 1.187 26 D HN 0.240 nan 8.370 nan 0.000 0.443 27 F N -0.662 119.295 119.950 0.013 0.000 2.601 27 F HA 0.383 4.910 4.527 -0.001 0.000 0.309 27 F C 0.236 176.029 175.800 -0.012 0.000 1.089 27 F CA -0.877 57.120 58.000 -0.006 0.000 0.940 27 F CB 2.392 41.378 39.000 -0.023 0.000 1.273 27 F HN 0.299 nan 8.300 nan 0.000 0.450 28 T N 0.125 114.757 114.554 0.130 0.000 2.829 28 T HA 0.790 5.139 4.350 -0.001 0.000 0.282 28 T C -0.659 174.069 174.700 0.047 0.000 0.990 28 T CA -0.727 61.432 62.100 0.098 0.000 1.028 28 T CB 1.373 70.254 68.868 0.021 0.000 0.951 28 T HN 0.717 nan 8.240 nan 0.000 0.460 29 V N 0.429 120.344 119.914 0.003 0.000 2.962 29 V HA 0.663 4.783 4.120 -0.001 0.000 0.313 29 V C -0.450 175.510 176.094 -0.223 0.000 1.099 29 V CA -1.424 60.753 62.300 -0.206 0.000 0.971 29 V CB 1.621 33.193 31.823 -0.419 0.000 1.028 29 V HN 0.848 nan 8.190 nan 0.000 0.430 30 I N 2.345 122.668 120.570 -0.410 0.000 2.519 30 I HA 0.333 4.503 4.170 -0.001 0.000 0.287 30 I C -0.435 175.483 176.117 -0.331 0.000 1.047 30 I CA 0.110 61.213 61.300 -0.328 0.000 1.381 30 I CB 0.971 38.642 38.000 -0.549 0.000 1.417 30 I HN 0.629 nan 8.210 nan 0.000 0.540 31 F N 3.777 123.645 119.950 -0.137 0.000 2.309 31 F HA 0.178 4.705 4.527 -0.000 0.000 0.366 31 F C 0.421 176.138 175.800 -0.138 0.000 1.104 31 F CA -0.596 57.319 58.000 -0.141 0.000 1.179 31 F CB 0.352 39.273 39.000 -0.132 0.000 1.437 31 F HN 0.350 nan 8.300 nan 0.000 0.528 32 D N 1.581 121.953 120.400 -0.047 0.000 2.317 32 D HA 0.140 4.780 4.640 -0.001 0.000 0.234 32 D C 1.033 177.352 176.300 0.031 0.000 1.112 32 D CA -0.199 53.798 54.000 -0.005 0.000 0.840 32 D CB 1.218 42.016 40.800 -0.003 0.000 1.078 32 D HN 0.494 nan 8.370 nan 0.000 0.486 33 T N 0.016 114.589 114.554 0.032 0.000 3.148 33 T HA 0.137 4.487 4.350 -0.001 0.000 0.253 33 T C 1.623 176.491 174.700 0.280 0.000 1.134 33 T CA 0.049 62.221 62.100 0.121 0.000 1.051 33 T CB 0.212 69.034 68.868 -0.076 0.000 0.959 33 T HN 0.326 nan 8.240 nan 0.000 0.525 34 G N 1.147 110.071 108.800 0.207 0.000 3.088 34 G HA2 0.384 4.344 3.960 -0.001 0.000 0.212 34 G HA3 0.384 4.344 3.960 -0.001 0.000 0.212 34 G C 0.359 175.462 174.900 0.340 0.000 1.173 34 G CA 0.173 45.411 45.100 0.230 0.000 0.779 34 G HN 0.782 nan 8.290 nan 0.000 0.540 35 S N -2.217 113.664 115.700 0.302 0.000 2.625 35 S HA 0.592 5.061 4.470 -0.001 0.000 0.271 35 S C 0.045 174.770 174.600 0.208 0.000 1.161 35 S CA -0.091 58.279 58.200 0.283 0.000 0.820 35 S CB 1.657 65.074 63.200 0.361 0.000 1.137 35 S HN -0.074 nan 8.310 nan 0.000 0.470 36 S N 0.374 116.176 115.700 0.168 0.000 2.666 36 S HA 0.367 4.837 4.470 -0.001 0.000 0.239 36 S C -0.394 174.273 174.600 0.111 0.000 1.031 36 S CA -0.388 57.886 58.200 0.124 0.000 1.015 36 S CB -0.330 62.929 63.200 0.098 0.000 0.981 36 S HN 0.714 nan 8.310 nan 0.000 0.547 37 N N 1.551 120.343 118.700 0.153 0.000 2.405 37 N HA 0.589 5.329 4.740 -0.001 0.000 0.299 37 N C -1.179 174.433 175.510 0.169 0.000 1.075 37 N CA -0.614 52.538 53.050 0.170 0.000 0.884 37 N CB 1.449 40.075 38.487 0.232 0.000 1.194 37 N HN 0.081 nan 8.380 nan 0.000 0.491 38 L N 3.549 124.844 121.223 0.120 0.000 2.309 38 L HA 0.722 5.062 4.340 -0.001 0.000 0.282 38 L C -1.312 175.669 176.870 0.186 0.000 1.036 38 L CA -0.421 54.441 54.840 0.036 0.000 0.806 38 L CB 0.285 42.340 42.059 -0.007 0.000 1.220 38 L HN 0.653 nan 8.230 nan 0.000 0.429 39 W N 5.216 126.515 121.300 -0.002 0.000 3.275 39 W HA 0.663 5.322 4.660 -0.001 0.000 0.306 39 W C -2.098 174.387 176.519 -0.056 0.000 1.259 39 W CA -0.863 56.479 57.345 -0.005 0.000 1.194 39 W CB 0.512 29.972 29.460 0.000 0.000 1.375 39 W HN 0.627 nan 8.180 nan 0.000 0.564 40 V N -1.934 118.095 119.914 0.192 0.000 3.130 40 V HA 0.703 4.823 4.120 -0.001 0.000 0.310 40 V C -2.794 173.468 176.094 0.280 0.000 1.158 40 V CA -3.075 59.199 62.300 -0.043 0.000 1.029 40 V CB 1.572 33.007 31.823 -0.647 0.000 1.057 40 V HN 0.316 nan 8.190 nan 0.000 0.436 41 P HA 0.246 nan 4.420 nan 0.000 0.266 41 P C -0.364 177.095 177.300 0.265 0.000 1.193 41 P CA 0.492 63.766 63.100 0.291 0.000 0.770 41 P CB 0.464 32.322 31.700 0.263 0.000 0.836 42 S N 0.044 115.853 115.700 0.183 0.000 2.671 42 S HA 0.323 4.793 4.470 -0.001 0.000 0.299 42 S C 0.925 175.486 174.600 -0.066 0.000 1.116 42 S CA -0.470 57.794 58.200 0.108 0.000 0.912 42 S CB 0.955 64.226 63.200 0.118 0.000 1.130 42 S HN 0.242 nan 8.310 nan 0.000 0.501 43 V N -0.811 118.924 119.914 -0.298 0.000 3.186 43 V HA 0.015 4.135 4.120 -0.001 0.000 0.270 43 V C 1.069 176.893 176.094 -0.450 0.000 1.149 43 V CA 1.032 63.110 62.300 -0.370 0.000 1.160 43 V CB -1.886 29.672 31.823 -0.442 0.000 0.758 43 V HN 0.836 nan 8.190 nan 0.000 0.516 44 Y N -0.145 120.178 120.300 0.038 0.000 2.466 44 Y HA 0.405 4.954 4.550 -0.002 0.000 0.272 44 Y C 1.646 177.561 175.900 0.025 0.000 1.169 44 Y CA -1.111 57.003 58.100 0.024 0.000 1.285 44 Y CB -0.680 37.792 38.460 0.020 0.000 1.078 44 Y HN 0.391 nan 8.280 nan 0.000 0.523 45 c N 1.755 120.416 118.600 0.102 0.000 2.415 45 c HA 0.337 4.907 4.570 -0.001 0.000 0.369 45 c C 1.804 175.931 174.090 0.061 0.000 1.279 45 c CA 0.238 56.620 56.329 0.088 0.000 1.886 45 c CB -0.478 42.083 42.510 0.085 0.000 2.468 45 c HN 0.580 nan 8.230 nan 0.000 0.553 46 S N 3.615 119.346 115.700 0.052 0.000 2.501 46 S HA 0.060 4.530 4.470 -0.001 0.000 0.220 46 S C 0.678 175.293 174.600 0.024 0.000 0.997 46 S CA -0.008 58.212 58.200 0.034 0.000 0.919 46 S CB -0.278 62.938 63.200 0.028 0.000 0.778 46 S HN 0.766 nan 8.310 nan 0.000 0.523 47 S N 2.165 117.882 115.700 0.028 0.000 2.562 47 S HA 0.237 4.707 4.470 -0.001 0.000 0.281 47 S C 1.035 175.652 174.600 0.029 0.000 1.333 47 S CA -0.433 57.780 58.200 0.020 0.000 1.052 47 S CB 0.931 64.147 63.200 0.026 0.000 0.884 47 S HN 0.407 nan 8.310 nan 0.000 0.506 48 L N 3.538 124.757 121.223 -0.007 0.000 2.089 48 L HA -0.229 4.111 4.340 -0.001 0.000 0.213 48 L C 2.289 179.238 176.870 0.130 0.000 1.079 48 L CA 2.235 57.061 54.840 -0.024 0.000 0.758 48 L CB -0.678 41.258 42.059 -0.206 0.000 0.891 48 L HN 0.854 nan 8.230 nan 0.000 0.433 49 A N -1.890 121.021 122.820 0.151 0.000 2.070 49 A HA -0.197 4.123 4.320 -0.001 0.000 0.220 49 A C 2.244 179.964 177.584 0.226 0.000 1.159 49 A CA 1.610 53.790 52.037 0.237 0.000 0.656 49 A CB -1.217 17.845 19.000 0.104 0.000 0.800 49 A HN 0.649 nan 8.150 nan 0.000 0.453 50 c N -0.203 118.490 118.600 0.155 0.000 2.485 50 c HA -0.003 4.567 4.570 -0.001 0.000 0.277 50 c C 3.263 177.436 174.090 0.137 0.000 1.376 50 c CA 0.798 57.218 56.329 0.152 0.000 1.759 50 c CB -1.049 41.527 42.510 0.110 0.000 1.970 50 c HN 0.811 nan 8.230 nan 0.000 0.509 51 S N 2.438 118.205 115.700 0.111 0.000 2.356 51 S HA -0.192 4.278 4.470 -0.001 0.000 0.223 51 S C 1.156 175.768 174.600 0.019 0.000 1.032 51 S CA 1.876 60.113 58.200 0.062 0.000 1.005 51 S CB -0.659 62.577 63.200 0.060 0.000 0.867 51 S HN 0.767 nan 8.310 nan 0.000 0.449 52 D N 1.012 121.410 120.400 -0.003 0.000 2.519 52 D HA 0.137 4.777 4.640 -0.001 0.000 0.238 52 D C -0.324 175.744 176.300 -0.386 0.000 1.192 52 D CA -0.162 53.719 54.000 -0.199 0.000 0.835 52 D CB -0.665 39.947 40.800 -0.314 0.000 0.975 52 D HN 0.567 nan 8.370 nan 0.000 0.490 53 H N -0.897 118.128 119.070 -0.074 0.000 2.996 53 H HA 0.290 4.846 4.556 -0.001 0.000 0.368 53 H C -0.572 174.742 175.328 -0.023 0.000 1.185 53 H CA -0.950 55.053 56.048 -0.075 0.000 1.160 53 H CB 1.059 30.785 29.762 -0.060 0.000 1.820 53 H HN -0.178 nan 8.280 nan 0.000 0.547 54 N N 2.218 120.964 118.700 0.076 0.000 2.359 54 N HA -0.014 4.726 4.740 -0.001 0.000 0.261 54 N C -0.871 174.778 175.510 0.232 0.000 1.267 54 N CA 0.520 53.571 53.050 0.002 0.000 0.864 54 N CB 0.435 38.780 38.487 -0.236 0.000 1.063 54 N HN 0.446 nan 8.380 nan 0.000 0.474 55 Q N 1.428 121.336 119.800 0.181 0.000 2.342 55 Q HA 0.333 4.673 4.340 -0.001 0.000 0.267 55 Q C -0.910 175.327 176.000 0.395 0.000 1.038 55 Q CA -0.775 55.214 55.803 0.310 0.000 0.832 55 Q CB 1.908 30.714 28.738 0.113 0.000 1.323 55 Q HN 0.486 nan 8.270 nan 0.000 0.448 56 F N 2.914 123.090 119.950 0.376 0.000 2.424 56 F HA 0.205 4.733 4.527 0.001 0.000 0.356 56 F C -0.120 175.697 175.800 0.028 0.000 1.110 56 F CA -0.447 57.750 58.000 0.328 0.000 1.161 56 F CB 0.587 39.727 39.000 0.234 0.000 1.115 56 F HN 0.432 nan 8.300 nan 0.000 0.507 57 N N 8.696 126.976 118.700 -0.700 0.000 2.501 57 N HA 0.283 5.022 4.740 -0.001 0.000 0.245 57 N C -1.943 172.976 175.510 -0.985 0.000 0.974 57 N CA -2.423 50.242 53.050 -0.641 0.000 0.941 57 N CB 1.563 39.825 38.487 -0.376 0.000 1.122 57 N HN 0.304 nan 8.380 nan 0.000 0.507 58 P HA -0.064 nan 4.420 nan 0.000 0.217 58 P C 0.179 177.288 177.300 -0.319 0.000 1.150 58 P CA 0.982 63.637 63.100 -0.741 0.000 0.832 58 P CB 0.518 31.759 31.700 -0.764 0.000 0.787 59 D N -0.002 120.283 120.400 -0.192 0.000 2.403 59 D HA -0.092 4.548 4.640 -0.001 0.000 0.227 59 D C 0.758 177.013 176.300 -0.075 0.000 0.995 59 D CA 0.916 54.873 54.000 -0.071 0.000 0.928 59 D CB -0.515 40.260 40.800 -0.043 0.000 0.887 59 D HN 0.216 nan 8.370 nan 0.000 0.529 60 D N -0.998 119.316 120.400 -0.144 0.000 2.369 60 D HA 0.029 4.669 4.640 -0.001 0.000 0.211 60 D C 0.017 176.291 176.300 -0.042 0.000 1.077 60 D CA 0.163 54.105 54.000 -0.097 0.000 0.842 60 D CB 0.369 41.089 40.800 -0.133 0.000 0.947 60 D HN -0.126 nan 8.370 nan 0.000 0.509 61 S N 0.062 115.759 115.700 -0.005 0.000 2.438 61 S HA 0.220 4.689 4.470 -0.001 0.000 0.316 61 S C 1.344 176.042 174.600 0.164 0.000 1.084 61 S CA -0.548 57.726 58.200 0.123 0.000 1.107 61 S CB 0.827 64.189 63.200 0.269 0.000 0.981 61 S HN 0.089 nan 8.310 nan 0.000 0.466 62 S N 3.016 118.793 115.700 0.128 0.000 2.447 62 S HA -0.107 4.362 4.470 -0.001 0.000 0.233 62 S C 1.429 176.117 174.600 0.146 0.000 1.006 62 S CA 1.304 59.575 58.200 0.118 0.000 0.957 62 S CB -0.748 62.501 63.200 0.082 0.000 0.773 62 S HN 0.835 nan 8.310 nan 0.000 0.507 63 T N -1.409 113.256 114.554 0.184 0.000 3.086 63 T HA 0.333 4.682 4.350 -0.001 0.000 0.250 63 T C 0.039 174.898 174.700 0.264 0.000 1.074 63 T CA -0.642 61.568 62.100 0.184 0.000 0.988 63 T CB -0.620 68.340 68.868 0.154 0.000 0.988 63 T HN 0.326 nan 8.240 nan 0.000 0.530 64 F N 2.885 122.953 119.950 0.197 0.000 2.429 64 F HA 0.453 4.980 4.527 0.000 0.000 0.348 64 F C 0.012 175.945 175.800 0.221 0.000 1.109 64 F CA -0.865 57.300 58.000 0.274 0.000 1.232 64 F CB 0.655 39.869 39.000 0.356 0.000 1.157 64 F HN 0.064 nan 8.300 nan 0.000 0.564 65 E N 4.334 124.153 120.200 -0.636 0.000 2.210 65 E HA 0.601 4.951 4.350 -0.001 0.000 0.266 65 E C -1.008 175.122 176.600 -0.783 0.000 0.883 65 E CA -1.134 54.978 56.400 -0.480 0.000 0.761 65 E CB 1.704 31.277 29.700 -0.213 0.000 1.156 65 E HN 0.747 nan 8.360 nan 0.000 0.412 66 A N 2.181 124.776 122.820 -0.374 0.000 2.279 66 A HA 0.730 5.050 4.320 -0.001 0.000 0.303 66 A C 0.117 177.690 177.584 -0.019 0.000 1.108 66 A CA -0.298 51.659 52.037 -0.133 0.000 0.830 66 A CB 0.979 20.067 19.000 0.148 0.000 1.106 66 A HN 0.627 nan 8.150 nan 0.000 0.493 67 T N -2.646 111.917 114.554 0.016 0.000 2.838 67 T HA 0.521 4.870 4.350 -0.001 0.000 0.292 67 T C 0.310 175.017 174.700 0.011 0.000 1.113 67 T CA 0.015 62.133 62.100 0.030 0.000 1.008 67 T CB 1.298 70.195 68.868 0.047 0.000 1.259 67 T HN 0.336 nan 8.240 nan 0.000 0.520 68 S N 0.169 115.871 115.700 0.004 0.000 2.577 68 S HA 0.157 4.627 4.470 -0.001 0.000 0.219 68 S C 0.413 175.000 174.600 -0.022 0.000 0.962 68 S CA -0.287 57.907 58.200 -0.010 0.000 0.921 68 S CB -0.285 62.910 63.200 -0.009 0.000 0.789 68 S HN 0.616 nan 8.310 nan 0.000 0.497 69 Q N 2.364 122.147 119.800 -0.027 0.000 2.300 69 Q HA 0.137 4.477 4.340 -0.001 0.000 0.262 69 Q C 0.286 176.254 176.000 -0.053 0.000 1.109 69 Q CA 0.049 55.829 55.803 -0.039 0.000 0.905 69 Q CB 0.459 29.170 28.738 -0.044 0.000 1.280 69 Q HN 0.261 nan 8.270 nan 0.000 0.426 70 E N 2.476 122.646 120.200 -0.050 0.000 2.425 70 E HA 0.191 4.541 4.350 -0.001 0.000 0.258 70 E C -1.155 175.403 176.600 -0.070 0.000 1.151 70 E CA -0.048 56.316 56.400 -0.059 0.000 0.958 70 E CB 0.788 30.457 29.700 -0.052 0.000 0.968 70 E HN 0.433 nan 8.360 nan 0.000 0.451 71 L N 0.690 121.862 121.223 -0.084 0.000 2.466 71 L HA 0.474 4.814 4.340 -0.001 0.000 0.258 71 L C -1.461 175.338 176.870 -0.119 0.000 0.973 71 L CA -0.277 54.505 54.840 -0.096 0.000 0.826 71 L CB 2.255 44.252 42.059 -0.104 0.000 1.372 71 L HN 0.340 nan 8.230 nan 0.000 0.409 72 S N 4.054 119.681 115.700 -0.122 0.000 2.548 72 S HA 0.893 5.363 4.470 -0.001 0.000 0.276 72 S C -1.363 173.142 174.600 -0.160 0.000 1.129 72 S CA -0.416 57.702 58.200 -0.137 0.000 0.931 72 S CB 0.931 64.070 63.200 -0.101 0.000 1.068 72 S HN 0.617 nan 8.310 nan 0.000 0.480 73 I N 2.985 123.428 120.570 -0.211 0.000 2.644 73 I HA 0.362 4.531 4.170 -0.001 0.000 0.291 73 I C -0.774 175.136 176.117 -0.344 0.000 1.180 73 I CA -0.476 60.652 61.300 -0.288 0.000 1.040 73 I CB 2.767 40.557 38.000 -0.351 0.000 1.255 73 I HN 0.483 nan 8.210 nan 0.000 0.422 74 T N 4.099 118.441 114.554 -0.353 0.000 2.807 74 T HA 0.642 4.991 4.350 -0.001 0.000 0.279 74 T C -0.878 173.609 174.700 -0.354 0.000 0.993 74 T CA -0.564 61.386 62.100 -0.250 0.000 0.970 74 T CB 0.948 69.752 68.868 -0.106 0.000 0.950 74 T HN 0.214 nan 8.240 nan 0.000 0.441 75 Y N 0.019 120.361 120.300 0.070 0.000 2.596 75 Y HA 0.571 5.121 4.550 -0.001 0.000 0.326 75 Y C 1.748 177.660 175.900 0.020 0.000 1.167 75 Y CA -0.923 57.222 58.100 0.074 0.000 1.246 75 Y CB 0.621 39.158 38.460 0.129 0.000 1.347 75 Y HN 0.710 nan 8.280 nan 0.000 0.515 76 G N -0.360 108.534 108.800 0.156 0.000 2.418 76 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.217 76 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.217 76 G C 0.242 175.126 174.900 -0.027 0.000 1.158 76 G CA 1.132 46.254 45.100 0.036 0.000 0.771 76 G HN 0.564 nan 8.290 nan 0.000 0.545 77 T N -1.722 112.787 114.554 -0.075 0.000 2.821 77 T HA 0.597 4.946 4.350 -0.001 0.000 0.307 77 T C 0.107 174.769 174.700 -0.062 0.000 1.034 77 T CA 0.117 61.988 62.100 -0.381 0.000 0.953 77 T CB 1.281 69.524 68.868 -1.042 0.000 0.968 77 T HN 1.542 nan 8.240 nan 0.000 0.462 78 G N 2.349 111.224 108.800 0.125 0.000 2.629 78 G HA2 0.343 4.303 3.960 -0.001 0.000 0.686 78 G HA3 0.343 4.303 3.960 -0.001 0.000 0.686 78 G C -0.467 174.668 174.900 0.391 0.000 1.232 78 G CA -0.484 44.831 45.100 0.358 0.000 0.803 78 G HN 1.895 nan 8.290 nan 0.000 0.638 79 S N -0.937 114.934 115.700 0.284 0.000 2.685 79 S HA 0.986 5.456 4.470 -0.001 0.000 0.282 79 S C -0.546 174.077 174.600 0.039 0.000 1.159 79 S CA 0.070 58.369 58.200 0.165 0.000 0.833 79 S CB 2.301 65.526 63.200 0.041 0.000 1.151 79 S HN 2.463 nan 8.310 nan 0.000 0.485 80 M N -0.438 119.071 119.600 -0.153 0.000 2.471 80 M HA 0.730 5.209 4.480 -0.001 0.000 0.284 80 M C -0.872 175.252 176.300 -0.294 0.000 1.203 80 M CA -0.407 54.693 55.300 -0.333 0.000 0.915 80 M CB 1.303 33.383 32.600 -0.866 0.000 1.734 80 M HN 0.841 nan 8.290 nan 0.000 0.485 81 T N -0.710 113.713 114.554 -0.219 0.000 2.912 81 T HA 1.039 5.389 4.350 -0.001 0.000 0.288 81 T C -0.029 174.570 174.700 -0.168 0.000 1.030 81 T CA -0.022 61.974 62.100 -0.172 0.000 1.020 81 T CB 1.793 70.598 68.868 -0.105 0.000 1.056 81 T HN 1.536 nan 8.240 nan 0.000 0.480 82 G N 0.547 109.263 108.800 -0.140 0.000 2.570 82 G HA2 0.600 4.559 3.960 -0.001 0.000 0.310 82 G HA3 0.600 4.559 3.960 -0.001 0.000 0.310 82 G C -2.001 172.850 174.900 -0.081 0.000 1.266 82 G CA -0.692 44.348 45.100 -0.101 0.000 0.825 82 G HN 1.008 nan 8.290 nan 0.000 0.483 83 I N -0.392 120.138 120.570 -0.067 0.000 2.894 83 I HA 0.614 4.783 4.170 -0.001 0.000 0.302 83 I C -1.348 174.706 176.117 -0.104 0.000 1.188 83 I CA -1.197 60.064 61.300 -0.066 0.000 1.014 83 I CB 2.155 40.133 38.000 -0.036 0.000 1.242 83 I HN 0.420 nan 8.210 nan 0.000 0.430 84 L N 6.055 127.207 121.223 -0.119 0.000 2.295 84 L HA 0.688 5.028 4.340 -0.001 0.000 0.285 84 L C 0.388 177.142 176.870 -0.193 0.000 1.035 84 L CA -0.226 54.492 54.840 -0.204 0.000 0.806 84 L CB 1.494 43.435 42.059 -0.198 0.000 1.214 84 L HN 0.709 nan 8.230 nan 0.000 0.426 85 G N 1.184 109.801 108.800 -0.305 0.000 3.140 85 G HA2 0.634 4.594 3.960 -0.001 0.000 0.271 85 G HA3 0.634 4.594 3.960 -0.001 0.000 0.271 85 G C -2.060 172.701 174.900 -0.232 0.000 1.370 85 G CA -0.350 44.624 45.100 -0.211 0.000 1.014 85 G HN 0.296 nan 8.290 nan 0.000 0.541 86 Y N -0.567 119.628 120.300 -0.175 0.000 2.477 86 Y HA 0.622 5.172 4.550 -0.001 0.000 0.347 86 Y C -0.248 175.764 175.900 0.187 0.000 0.981 86 Y CA -0.423 57.711 58.100 0.057 0.000 1.033 86 Y CB 2.957 41.368 38.460 -0.081 0.000 1.245 86 Y HN 0.549 nan 8.280 nan 0.000 0.455 87 D N -0.526 120.090 120.400 0.361 0.000 2.769 87 D HA 0.171 4.811 4.640 -0.001 0.000 0.309 87 D C -1.323 175.020 176.300 0.072 0.000 1.315 87 D CA -0.464 53.666 54.000 0.216 0.000 0.780 87 D CB 2.087 43.021 40.800 0.224 0.000 1.312 87 D HN 0.399 nan 8.370 nan 0.000 0.437 88 T N 0.472 115.057 114.554 0.051 0.000 2.907 88 T HA 0.489 4.839 4.350 -0.001 0.000 0.298 88 T C -0.072 174.589 174.700 -0.066 0.000 1.017 88 T CA -0.289 61.818 62.100 0.012 0.000 1.118 88 T CB 0.936 69.829 68.868 0.041 0.000 0.948 88 T HN 0.113 nan 8.240 nan 0.000 0.531 89 V N 3.660 123.534 119.914 -0.067 0.000 2.483 89 V HA 0.333 4.453 4.120 -0.001 0.000 0.297 89 V C -0.410 175.675 176.094 -0.016 0.000 1.027 89 V CA -0.900 61.343 62.300 -0.096 0.000 0.855 89 V CB 1.811 33.550 31.823 -0.140 0.000 0.995 89 V HN 0.734 nan 8.190 nan 0.000 0.424 90 Q N 2.852 122.659 119.800 0.011 0.000 2.322 90 Q HA 0.627 4.967 4.340 -0.001 0.000 0.256 90 Q C -0.743 175.295 176.000 0.062 0.000 0.960 90 Q CA 0.109 55.938 55.803 0.042 0.000 0.934 90 Q CB 1.798 30.568 28.738 0.053 0.000 1.200 90 Q HN 0.609 nan 8.270 nan 0.000 0.435 91 V N 2.212 122.174 119.914 0.079 0.000 2.668 91 V HA 0.703 4.822 4.120 -0.001 0.000 0.304 91 V C 0.263 176.425 176.094 0.113 0.000 1.071 91 V CA 0.269 62.645 62.300 0.126 0.000 0.894 91 V CB 1.523 33.433 31.823 0.146 0.000 1.008 91 V HN 0.867 nan 8.190 nan 0.000 0.425 92 G N 4.553 113.415 108.800 0.103 0.000 2.323 92 G HA2 0.038 3.998 3.960 -0.001 0.000 0.292 92 G HA3 0.038 3.998 3.960 -0.001 0.000 0.292 92 G C 1.322 176.265 174.900 0.071 0.000 1.040 92 G CA 0.782 45.923 45.100 0.069 0.000 0.942 92 G HN 2.684 nan 8.290 nan 0.000 0.506 93 G N -1.594 107.247 108.800 0.068 0.000 2.258 93 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.274 93 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.274 93 G C 0.318 175.255 174.900 0.061 0.000 1.021 93 G CA 0.757 45.893 45.100 0.060 0.000 0.798 93 G HN 1.405 nan 8.290 nan 0.000 0.507 94 I N -0.079 120.531 120.570 0.066 0.000 2.569 94 I HA 0.381 4.550 4.170 -0.001 0.000 0.296 94 I C 0.221 176.368 176.117 0.051 0.000 1.028 94 I CA -0.791 60.545 61.300 0.061 0.000 1.082 94 I CB 2.243 40.289 38.000 0.075 0.000 1.264 94 I HN -0.012 nan 8.210 nan 0.000 0.429 95 S N 3.336 119.060 115.700 0.040 0.000 2.835 95 S HA 0.075 4.545 4.470 -0.001 0.000 0.286 95 S C -0.280 174.337 174.600 0.029 0.000 1.194 95 S CA -0.386 57.835 58.200 0.034 0.000 1.031 95 S CB -0.405 62.813 63.200 0.031 0.000 1.216 95 S HN 0.472 nan 8.310 nan 0.000 0.502 96 D N 3.774 124.191 120.400 0.028 0.000 2.346 96 D HA 0.052 4.692 4.640 -0.001 0.000 0.267 96 D C 0.608 176.923 176.300 0.025 0.000 1.320 96 D CA 0.084 54.099 54.000 0.025 0.000 0.951 96 D CB 0.285 41.100 40.800 0.024 0.000 1.079 96 D HN 0.428 nan 8.370 nan 0.000 0.509 97 T N 1.312 115.883 114.554 0.029 0.000 2.882 97 T HA 0.250 4.600 4.350 -0.001 0.000 0.287 97 T C 0.655 175.393 174.700 0.063 0.000 1.014 97 T CA -0.892 61.231 62.100 0.039 0.000 1.049 97 T CB 0.452 69.335 68.868 0.026 0.000 1.001 97 T HN 0.425 nan 8.240 nan 0.000 0.525 98 N N 0.070 118.825 118.700 0.091 0.000 2.716 98 N HA -0.177 4.563 4.740 -0.001 0.000 0.250 98 N C -0.614 175.068 175.510 0.287 0.000 1.033 98 N CA 0.700 53.849 53.050 0.166 0.000 0.727 98 N CB -0.849 37.673 38.487 0.059 0.000 0.950 98 N HN 0.796 nan 8.380 nan 0.000 0.541 99 Q N 0.846 120.772 119.800 0.210 0.000 2.279 99 Q HA 0.459 4.799 4.340 -0.001 0.000 0.256 99 Q C -0.320 175.763 176.000 0.138 0.000 0.937 99 Q CA -0.353 55.538 55.803 0.145 0.000 0.933 99 Q CB 0.770 29.536 28.738 0.047 0.000 1.189 99 Q HN 0.466 nan 8.270 nan 0.000 0.417 100 I N 6.008 126.550 120.570 -0.047 0.000 2.441 100 I HA 0.409 4.579 4.170 -0.001 0.000 0.287 100 I C -1.083 175.045 176.117 0.018 0.000 1.049 100 I CA -0.460 60.655 61.300 -0.308 0.000 1.381 100 I CB 0.114 37.777 38.000 -0.561 0.000 1.409 100 I HN 0.725 nan 8.210 nan 0.000 0.523 101 F N 5.843 125.678 119.950 -0.193 0.000 2.645 101 F HA 0.807 5.333 4.527 -0.001 0.000 0.310 101 F C -0.422 175.347 175.800 -0.053 0.000 1.102 101 F CA -1.247 56.689 58.000 -0.106 0.000 0.952 101 F CB 0.665 39.579 39.000 -0.143 0.000 1.326 101 F HN 0.403 nan 8.300 nan 0.000 0.456 102 G N 2.191 110.902 108.800 -0.148 0.000 2.338 102 G HA2 0.571 4.531 3.960 -0.001 0.000 0.298 102 G HA3 0.571 4.531 3.960 -0.001 0.000 0.298 102 G C -1.760 173.046 174.900 -0.156 0.000 1.140 102 G CA -0.649 44.360 45.100 -0.150 0.000 0.860 102 G HN 0.580 nan 8.290 nan 0.000 0.470 103 L N 2.117 123.226 121.223 -0.190 0.000 2.305 103 L HA 0.389 4.729 4.340 -0.001 0.000 0.284 103 L C 0.752 177.651 176.870 0.049 0.000 1.013 103 L CA -0.452 54.370 54.840 -0.029 0.000 0.819 103 L CB 1.753 43.824 42.059 0.020 0.000 1.227 103 L HN 0.590 nan 8.230 nan 0.000 0.417 104 S N 1.503 117.268 115.700 0.109 0.000 2.601 104 S HA 0.485 4.955 4.470 -0.001 0.000 0.271 104 S C 0.383 175.027 174.600 0.073 0.000 1.305 104 S CA -0.738 57.476 58.200 0.025 0.000 1.022 104 S CB 1.899 65.093 63.200 -0.011 0.000 0.940 104 S HN 0.597 nan 8.310 nan 0.000 0.525 105 E N 0.582 120.794 120.200 0.019 0.000 2.367 105 E HA 0.127 4.476 4.350 -0.001 0.000 0.204 105 E C 0.482 177.093 176.600 0.019 0.000 0.840 105 E CA 0.880 57.311 56.400 0.051 0.000 1.051 105 E CB 0.577 30.290 29.700 0.021 0.000 1.051 105 E HN 0.863 nan 8.360 nan 0.000 0.509 106 T N -1.038 113.499 114.554 -0.029 0.000 2.909 106 T HA 0.579 4.928 4.350 -0.001 0.000 0.299 106 T C -0.741 173.928 174.700 -0.052 0.000 1.073 106 T CA -0.796 61.290 62.100 -0.023 0.000 0.999 106 T CB 2.386 71.239 68.868 -0.024 0.000 1.098 106 T HN -0.197 nan 8.240 nan 0.000 0.477 107 E N 2.553 122.745 120.200 -0.013 0.000 2.873 107 E HA 0.318 4.667 4.350 -0.001 0.000 0.232 107 E C -2.726 173.898 176.600 0.038 0.000 1.123 107 E CA -1.954 54.447 56.400 0.002 0.000 0.809 107 E CB 1.267 30.998 29.700 0.051 0.000 1.366 107 E HN 0.495 nan 8.360 nan 0.000 0.400 108 P HA 0.152 nan 4.420 nan 0.000 0.265 108 P C 0.206 177.554 177.300 0.081 0.000 1.193 108 P CA 0.430 63.554 63.100 0.040 0.000 0.765 108 P CB 0.875 32.590 31.700 0.026 0.000 0.823 109 G N 1.441 110.286 108.800 0.074 0.000 2.570 109 G HA2 0.029 3.989 3.960 -0.001 0.000 0.686 109 G HA3 0.029 3.989 3.960 -0.001 0.000 0.686 109 G C 0.649 175.624 174.900 0.125 0.000 1.257 109 G CA -0.009 45.160 45.100 0.116 0.000 0.846 109 G HN 0.503 nan 8.290 nan 0.000 0.627 110 S N -0.487 115.318 115.700 0.174 0.000 2.468 110 S HA 0.192 4.661 4.470 -0.001 0.000 0.226 110 S C 2.031 176.824 174.600 0.322 0.000 1.051 110 S CA 1.384 59.699 58.200 0.191 0.000 0.943 110 S CB -0.244 63.094 63.200 0.230 0.000 0.810 110 S HN 1.657 nan 8.310 nan 0.000 0.509 111 F N 3.278 123.363 119.950 0.224 0.000 2.100 111 F HA -0.266 4.260 4.527 -0.000 0.000 0.293 111 F C 1.796 177.713 175.800 0.194 0.000 1.137 111 F CA 1.951 60.090 58.000 0.233 0.000 1.252 111 F CB -0.985 38.117 39.000 0.169 0.000 0.934 111 F HN 0.189 nan 8.300 nan 0.000 0.524 112 L N -1.110 120.000 121.223 -0.189 0.000 2.265 112 L HA -0.230 4.110 4.340 -0.001 0.000 0.215 112 L C 2.318 179.005 176.870 -0.305 0.000 1.117 112 L CA 1.230 55.803 54.840 -0.444 0.000 0.782 112 L CB -0.915 41.061 42.059 -0.137 0.000 0.914 112 L HN 0.434 nan 8.230 nan 0.000 0.441 113 Y N -0.496 119.654 120.300 -0.250 0.000 2.256 113 Y HA -0.303 4.247 4.550 -0.001 0.000 0.288 113 Y C 1.983 177.672 175.900 -0.353 0.000 1.155 113 Y CA 1.566 59.498 58.100 -0.280 0.000 1.203 113 Y CB -0.234 37.968 38.460 -0.430 0.000 0.980 113 Y HN 0.111 nan 8.280 nan 0.000 0.530 114 Y N 0.032 120.218 120.300 -0.190 0.000 2.517 114 Y HA 0.371 4.922 4.550 0.000 0.000 0.281 114 Y C 1.526 177.241 175.900 -0.309 0.000 1.125 114 Y CA -0.098 57.846 58.100 -0.259 0.000 1.283 114 Y CB -0.712 37.702 38.460 -0.077 0.000 1.042 114 Y HN 0.110 nan 8.280 nan 0.000 0.547 115 A N 2.291 124.904 122.820 -0.345 0.000 2.425 115 A HA 0.222 4.542 4.320 -0.001 0.000 0.249 115 A C -1.665 175.594 177.584 -0.541 0.000 1.084 115 A CA -1.090 50.593 52.037 -0.590 0.000 0.781 115 A CB -0.154 18.075 19.000 -1.284 0.000 1.019 115 A HN 0.107 nan 8.150 nan 0.000 0.490 116 P HA 0.187 nan 4.420 nan 0.000 0.253 116 P C -0.925 176.024 177.300 -0.586 0.000 1.508 116 P CA 0.315 63.125 63.100 -0.484 0.000 0.883 116 P CB -0.803 30.575 31.700 -0.537 0.000 1.519 117 F N -2.738 116.980 119.950 -0.387 0.000 2.662 117 F HA 0.556 5.083 4.527 -0.000 0.000 0.312 117 F C 0.354 175.985 175.800 -0.282 0.000 1.113 117 F CA -1.142 56.608 58.000 -0.417 0.000 0.951 117 F CB 0.312 39.036 39.000 -0.460 0.000 1.344 117 F HN -0.425 nan 8.300 nan 0.000 0.462 118 D N 0.343 120.727 120.400 -0.027 0.000 2.369 118 D HA 0.319 4.959 4.640 -0.001 0.000 0.231 118 D C 0.769 176.945 176.300 -0.206 0.000 0.967 118 D CA 1.148 55.103 54.000 -0.075 0.000 0.905 118 D CB 0.635 41.542 40.800 0.180 0.000 1.044 118 D HN 0.794 nan 8.370 nan 0.000 0.487 119 G N -0.309 108.328 108.800 -0.271 0.000 2.975 119 G HA2 0.661 4.621 3.960 -0.001 0.000 0.291 119 G HA3 0.661 4.621 3.960 -0.001 0.000 0.291 119 G C -1.480 172.999 174.900 -0.700 0.000 1.334 119 G CA -0.589 44.031 45.100 -0.800 0.000 0.843 119 G HN 0.000 nan 8.290 nan 0.000 0.548 120 I N 0.225 120.200 120.570 -0.991 0.000 2.533 120 I HA 0.409 4.578 4.170 -0.001 0.000 0.290 120 I C -1.099 174.708 176.117 -0.516 0.000 1.056 120 I CA -0.561 60.341 61.300 -0.664 0.000 1.057 120 I CB 2.494 40.164 38.000 -0.550 0.000 1.240 120 I HN 0.249 nan 8.210 nan 0.000 0.423 121 L N 5.930 126.865 121.223 -0.480 0.000 2.301 121 L HA 0.617 4.956 4.340 -0.001 0.000 0.278 121 L C 0.477 177.213 176.870 -0.222 0.000 1.022 121 L CA -0.279 54.318 54.840 -0.405 0.000 0.854 121 L CB 0.894 42.512 42.059 -0.735 0.000 1.226 121 L HN 0.730 nan 8.230 nan 0.000 0.429 122 G N 4.155 112.914 108.800 -0.069 0.000 2.491 122 G HA2 0.361 4.320 3.960 -0.001 0.000 0.242 122 G HA3 0.361 4.320 3.960 -0.001 0.000 0.242 122 G C 0.053 174.953 174.900 0.000 0.000 1.266 122 G CA -0.316 44.798 45.100 0.023 0.000 0.844 122 G HN 0.711 nan 8.290 nan 0.000 0.571 123 L N 1.205 122.445 121.223 0.028 0.000 3.439 123 L HA 0.351 4.691 4.340 -0.001 0.000 0.313 123 L C 1.185 178.238 176.870 0.305 0.000 1.292 123 L CA -0.271 54.559 54.840 -0.017 0.000 1.020 123 L CB 0.149 41.988 42.059 -0.366 0.000 1.424 123 L HN 0.647 nan 8.230 nan 0.000 0.612 124 A N -1.064 121.926 122.820 0.284 0.000 2.517 124 A HA 0.645 4.965 4.320 -0.001 0.000 0.280 124 A C -0.953 176.677 177.584 0.077 0.000 1.353 124 A CA -0.201 51.994 52.037 0.263 0.000 0.907 124 A CB 0.231 19.399 19.000 0.280 0.000 1.495 124 A HN 0.093 nan 8.150 nan 0.000 0.506 125 Y N 0.314 120.523 120.300 -0.152 0.000 2.326 125 Y HA 0.256 4.806 4.550 -0.001 0.000 0.333 125 Y C -1.057 174.807 175.900 -0.061 0.000 1.240 125 Y CA -1.377 56.642 58.100 -0.135 0.000 1.365 125 Y CB 0.254 38.566 38.460 -0.248 0.000 1.289 125 Y HN 0.458 nan 8.280 nan 0.000 0.548 126 P HA -0.235 nan 4.420 nan 0.000 0.218 126 P C 1.200 178.523 177.300 0.038 0.000 1.146 126 P CA 2.143 65.288 63.100 0.075 0.000 0.813 126 P CB 0.031 31.778 31.700 0.078 0.000 0.778 127 S N 0.903 116.617 115.700 0.022 0.000 2.399 127 S HA -0.152 4.317 4.470 -0.001 0.000 0.231 127 S C 1.901 176.462 174.600 -0.064 0.000 1.022 127 S CA 1.277 59.454 58.200 -0.038 0.000 0.983 127 S CB -1.626 61.521 63.200 -0.089 0.000 0.803 127 S HN 0.382 nan 8.310 nan 0.000 0.480 128 I N -0.443 120.084 120.570 -0.072 0.000 3.806 128 I HA 0.365 4.535 4.170 -0.001 0.000 0.321 128 I C 0.499 176.604 176.117 -0.020 0.000 1.315 128 I CA -0.405 60.843 61.300 -0.086 0.000 1.148 128 I CB 0.005 37.901 38.000 -0.175 0.000 1.028 128 I HN 0.080 nan 8.210 nan 0.000 0.415 129 S N 2.584 118.285 115.700 0.001 0.000 2.405 129 S HA 0.614 5.084 4.470 -0.001 0.000 0.291 129 S C 0.748 175.348 174.600 -0.001 0.000 1.137 129 S CA -0.507 57.705 58.200 0.020 0.000 1.061 129 S CB -0.035 63.184 63.200 0.031 0.000 1.001 129 S HN 0.549 nan 8.310 nan 0.000 0.507 130 A N 4.461 127.277 122.820 -0.007 0.000 2.567 130 A HA 0.372 4.692 4.320 -0.001 0.000 0.240 130 A C 1.298 178.865 177.584 -0.029 0.000 1.053 130 A CA 0.558 52.577 52.037 -0.030 0.000 0.755 130 A CB -0.492 18.478 19.000 -0.051 0.000 0.978 130 A HN 1.598 nan 8.150 nan 0.000 0.507 131 S N 0.810 116.488 115.700 -0.036 0.000 3.358 131 S HA -0.182 4.288 4.470 -0.001 0.000 0.309 131 S C 1.451 176.036 174.600 -0.026 0.000 1.247 131 S CA 1.762 59.941 58.200 -0.036 0.000 0.961 131 S CB -1.772 61.400 63.200 -0.047 0.000 1.074 131 S HN 2.813 nan 8.310 nan 0.000 0.625 132 G N 0.011 108.801 108.800 -0.017 0.000 2.198 132 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.260 132 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.260 132 G C 0.085 174.984 174.900 -0.003 0.000 1.025 132 G CA 0.412 45.508 45.100 -0.006 0.000 0.769 132 G HN 1.890 nan 8.290 nan 0.000 0.507 133 A N 0.297 123.111 122.820 -0.010 0.000 2.409 133 A HA 0.665 4.985 4.320 -0.001 0.000 0.262 133 A C 0.938 178.526 177.584 0.007 0.000 1.113 133 A CA 0.729 52.753 52.037 -0.022 0.000 0.790 133 A CB 0.350 19.328 19.000 -0.036 0.000 1.046 133 A HN 0.863 nan 8.150 nan 0.000 0.496 134 T N 5.703 120.264 114.554 0.012 0.000 2.829 134 T HA 0.253 4.603 4.350 -0.001 0.000 0.293 134 T C -2.287 172.442 174.700 0.048 0.000 0.970 134 T CA -0.017 62.107 62.100 0.041 0.000 1.168 134 T CB -0.075 68.826 68.868 0.054 0.000 0.911 134 T HN 0.456 nan 8.240 nan 0.000 0.535 135 P HA 0.034 nan 4.420 nan 0.000 0.266 135 P C 1.141 178.490 177.300 0.082 0.000 1.195 135 P CA -0.230 62.918 63.100 0.079 0.000 0.768 135 P CB 0.473 32.233 31.700 0.099 0.000 0.838 136 V N 3.067 123.026 119.914 0.074 0.000 2.231 136 V HA -0.296 3.824 4.120 -0.001 0.000 0.250 136 V C 1.917 178.079 176.094 0.113 0.000 1.058 136 V CA 2.057 64.402 62.300 0.074 0.000 1.022 136 V CB -1.306 30.548 31.823 0.052 0.000 0.640 136 V HN 0.552 nan 8.190 nan 0.000 0.445 137 F N 1.333 121.296 119.950 0.022 0.000 2.134 137 F HA -0.182 4.344 4.527 -0.001 0.000 0.299 137 F C 2.034 177.925 175.800 0.152 0.000 1.097 137 F CA 2.036 60.078 58.000 0.071 0.000 1.264 137 F CB -0.604 38.418 39.000 0.037 0.000 1.001 137 F HN 0.267 nan 8.300 nan 0.000 0.479 138 D N -0.220 120.245 120.400 0.107 0.000 2.106 138 D HA -0.256 4.383 4.640 -0.001 0.000 0.191 138 D C 1.983 178.312 176.300 0.048 0.000 0.997 138 D CA 1.723 55.774 54.000 0.084 0.000 0.834 138 D CB -0.413 40.455 40.800 0.114 0.000 0.956 138 D HN 0.193 nan 8.370 nan 0.000 0.448 139 N N -0.328 118.395 118.700 0.038 0.000 2.223 139 N HA -0.060 4.679 4.740 -0.001 0.000 0.185 139 N C 1.572 177.074 175.510 -0.013 0.000 1.016 139 N CA 0.607 53.674 53.050 0.028 0.000 0.863 139 N CB -0.048 38.466 38.487 0.045 0.000 0.983 139 N HN 0.177 nan 8.380 nan 0.000 0.429 140 L N -1.167 120.024 121.223 -0.054 0.000 2.072 140 L HA -0.118 4.222 4.340 -0.001 0.000 0.205 140 L C 2.299 179.104 176.870 -0.107 0.000 1.079 140 L CA 0.827 55.617 54.840 -0.085 0.000 0.752 140 L CB -0.518 41.476 42.059 -0.108 0.000 0.906 140 L HN 0.417 nan 8.230 nan 0.000 0.436 141 W N 1.851 122.927 121.300 -0.374 0.000 2.379 141 W HA -0.198 4.461 4.660 -0.001 0.000 0.307 141 W C 1.887 178.326 176.519 -0.133 0.000 1.200 141 W CA 1.342 58.513 57.345 -0.290 0.000 1.297 141 W CB -0.017 29.247 29.460 -0.326 0.000 1.140 141 W HN 0.248 nan 8.180 nan 0.000 0.507 142 D N 0.221 120.565 120.400 -0.093 0.000 2.182 142 D HA -0.214 4.426 4.640 -0.001 0.000 0.201 142 D C 1.920 178.111 176.300 -0.183 0.000 0.986 142 D CA 1.517 55.433 54.000 -0.140 0.000 0.847 142 D CB -0.514 40.278 40.800 -0.013 0.000 0.942 142 D HN 0.429 nan 8.370 nan 0.000 0.467 143 Q N -0.775 118.936 119.800 -0.148 0.000 2.403 143 Q HA 0.204 4.543 4.340 -0.001 0.000 0.203 143 Q C 0.987 176.882 176.000 -0.175 0.000 0.932 143 Q CA 0.409 56.136 55.803 -0.127 0.000 0.945 143 Q CB 0.695 29.393 28.738 -0.067 0.000 1.045 143 Q HN 0.276 nan 8.270 nan 0.000 0.511 144 G N 0.935 109.563 108.800 -0.286 0.000 2.160 144 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.251 144 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.251 144 G C 0.524 175.338 174.900 -0.143 0.000 1.008 144 G CA 0.281 45.210 45.100 -0.286 0.000 0.724 144 G HN 0.360 nan 8.290 nan 0.000 0.514 145 L N -0.619 120.548 121.223 -0.093 0.000 2.307 145 L HA 0.209 4.549 4.340 -0.001 0.000 0.211 145 L C 1.535 178.428 176.870 0.039 0.000 1.099 145 L CA 0.976 55.804 54.840 -0.019 0.000 0.816 145 L CB -0.126 41.929 42.059 -0.007 0.000 0.952 145 L HN 0.367 nan 8.230 nan 0.000 0.455 146 V N -3.752 116.206 119.914 0.072 0.000 2.547 146 V HA 0.328 4.447 4.120 -0.001 0.000 0.299 146 V C 1.169 177.410 176.094 0.246 0.000 1.040 146 V CA -0.419 61.998 62.300 0.195 0.000 0.913 146 V CB 1.472 33.475 31.823 0.300 0.000 0.992 146 V HN 0.176 nan 8.190 nan 0.000 0.449 147 S N 2.319 118.164 115.700 0.242 0.000 2.402 147 S HA -0.014 4.456 4.470 -0.001 0.000 0.229 147 S C 0.618 175.448 174.600 0.383 0.000 1.021 147 S CA 0.673 59.016 58.200 0.238 0.000 0.974 147 S CB -0.405 62.901 63.200 0.177 0.000 0.800 147 S HN 0.880 nan 8.310 nan 0.000 0.484 148 Q N -0.087 119.978 119.800 0.440 0.000 2.451 148 Q HA 0.395 4.734 4.340 -0.001 0.000 0.281 148 Q C -1.650 174.500 176.000 0.250 0.000 1.099 148 Q CA -0.689 55.331 55.803 0.362 0.000 0.806 148 Q CB 1.622 30.496 28.738 0.228 0.000 1.419 148 Q HN -0.011 nan 8.270 nan 0.000 0.427 149 D N 1.804 122.066 120.400 -0.230 0.000 3.134 149 D HA 0.303 4.943 4.640 -0.001 0.000 0.248 149 D C -1.454 174.900 176.300 0.091 0.000 1.273 149 D CA -0.046 53.743 54.000 -0.351 0.000 0.904 149 D CB -0.465 39.665 40.800 -1.116 0.000 1.089 149 D HN 0.293 nan 8.370 nan 0.000 0.478 150 L N -1.395 119.955 121.223 0.212 0.000 2.518 150 L HA 0.733 5.073 4.340 -0.001 0.000 0.257 150 L C -0.977 175.822 176.870 -0.118 0.000 0.980 150 L CA -1.386 53.400 54.840 -0.089 0.000 0.837 150 L CB 0.990 43.014 42.059 -0.057 0.000 1.410 150 L HN -0.150 nan 8.230 nan 0.000 0.410 151 F N -1.198 118.561 119.950 -0.318 0.000 2.650 151 F HA 1.014 5.541 4.527 -0.000 0.000 0.320 151 F C -0.182 175.542 175.800 -0.127 0.000 1.091 151 F CA -0.595 57.250 58.000 -0.259 0.000 0.962 151 F CB 1.657 40.371 39.000 -0.475 0.000 1.363 151 F HN 0.784 nan 8.300 nan 0.000 0.482 152 S N -0.086 115.658 115.700 0.073 0.000 2.607 152 S HA 0.874 5.343 4.470 -0.001 0.000 0.273 152 S C -1.798 172.787 174.600 -0.025 0.000 1.148 152 S CA -0.812 57.324 58.200 -0.108 0.000 0.833 152 S CB 1.678 64.772 63.200 -0.177 0.000 1.130 152 S HN 0.784 nan 8.310 nan 0.000 0.470 153 V N 2.133 121.950 119.914 -0.162 0.000 2.656 153 V HA 0.611 4.731 4.120 -0.001 0.000 0.307 153 V C -1.643 174.389 176.094 -0.103 0.000 1.051 153 V CA -0.667 61.582 62.300 -0.086 0.000 0.893 153 V CB 1.686 33.509 31.823 0.001 0.000 0.999 153 V HN 0.948 nan 8.190 nan 0.000 0.426 154 Y N 5.339 125.530 120.300 -0.182 0.000 2.331 154 Y HA 0.740 5.289 4.550 -0.001 0.000 0.334 154 Y C -1.291 174.472 175.900 -0.229 0.000 0.960 154 Y CA -1.163 56.831 58.100 -0.177 0.000 1.130 154 Y CB 1.482 39.658 38.460 -0.472 0.000 1.164 154 Y HN 0.532 nan 8.280 nan 0.000 0.458 155 L N 6.793 127.475 121.223 -0.902 0.000 2.305 155 L HA 0.476 4.815 4.340 -0.001 0.000 0.284 155 L C 0.223 176.596 176.870 -0.829 0.000 1.013 155 L CA -0.905 53.387 54.840 -0.913 0.000 0.819 155 L CB 1.711 43.219 42.059 -0.918 0.000 1.227 155 L HN 0.831 nan 8.230 nan 0.000 0.417 156 S N 1.818 117.200 115.700 -0.530 0.000 2.600 156 S HA 0.457 4.927 4.470 -0.001 0.000 0.265 156 S C 0.129 174.725 174.600 -0.008 0.000 1.325 156 S CA -0.691 57.376 58.200 -0.222 0.000 1.002 156 S CB 1.531 64.721 63.200 -0.017 0.000 0.921 156 S HN 0.518 nan 8.310 nan 0.000 0.554 157 S N 0.920 116.630 115.700 0.017 0.000 2.664 157 S HA 0.529 4.999 4.470 -0.001 0.000 0.304 157 S C -0.052 174.557 174.600 0.014 0.000 1.099 157 S CA -0.832 57.380 58.200 0.020 0.000 1.003 157 S CB 0.501 63.704 63.200 0.005 0.000 1.092 157 S HN 0.802 nan 8.310 nan 0.000 0.525 158 N N 1.777 120.475 118.700 -0.004 0.000 2.735 158 N HA -0.151 4.588 4.740 -0.001 0.000 0.248 158 N C -0.929 174.568 175.510 -0.022 0.000 1.083 158 N CA 0.953 53.995 53.050 -0.015 0.000 0.703 158 N CB -1.202 37.282 38.487 -0.006 0.000 1.005 158 N HN 0.739 nan 8.380 nan 0.000 0.550 159 D N -1.443 118.930 120.400 -0.045 0.000 2.882 159 D HA -0.172 4.468 4.640 -0.001 0.000 0.229 159 D C -0.124 176.157 176.300 -0.032 0.000 1.167 159 D CA 1.412 55.373 54.000 -0.065 0.000 0.759 159 D CB -0.761 40.005 40.800 -0.058 0.000 1.088 159 D HN 0.515 nan 8.370 nan 0.000 0.425 160 D N -0.270 120.128 120.400 -0.003 0.000 2.358 160 D HA 0.279 4.918 4.640 -0.001 0.000 0.244 160 D C 0.729 177.047 176.300 0.029 0.000 1.163 160 D CA -0.014 54.000 54.000 0.023 0.000 0.945 160 D CB 0.608 41.440 40.800 0.054 0.000 1.152 160 D HN -0.103 nan 8.370 nan 0.000 0.451 161 S N -0.928 114.798 115.700 0.043 0.000 2.603 161 S HA 0.512 4.981 4.470 -0.001 0.000 0.268 161 S C 1.154 175.818 174.600 0.107 0.000 1.317 161 S CA 0.143 58.374 58.200 0.052 0.000 1.012 161 S CB 1.265 64.492 63.200 0.045 0.000 0.926 161 S HN 0.708 nan 8.310 nan 0.000 0.539 162 G N 0.719 109.592 108.800 0.121 0.000 2.159 162 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.170 162 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.170 162 G C -0.018 175.044 174.900 0.270 0.000 1.007 162 G CA -0.199 45.031 45.100 0.217 0.000 0.672 162 G HN 0.661 nan 8.290 nan 0.000 0.507 163 S N -0.657 115.100 115.700 0.095 0.000 2.580 163 S HA 0.697 5.167 4.470 -0.001 0.000 0.274 163 S C 0.084 174.680 174.600 -0.006 0.000 1.329 163 S CA 0.130 58.295 58.200 -0.059 0.000 1.036 163 S CB 2.523 65.696 63.200 -0.045 0.000 0.919 163 S HN 1.295 nan 8.310 nan 0.000 0.515 164 V N 2.763 122.648 119.914 -0.048 0.000 3.120 164 V HA 0.572 4.692 4.120 -0.001 0.000 0.303 164 V C -1.554 174.472 176.094 -0.113 0.000 1.238 164 V CA -0.612 61.654 62.300 -0.056 0.000 1.008 164 V CB 2.352 34.193 31.823 0.031 0.000 1.064 164 V HN 0.651 nan 8.190 nan 0.000 0.434 165 V N 6.407 126.222 119.914 -0.165 0.000 2.378 165 V HA 0.526 4.646 4.120 -0.001 0.000 0.288 165 V C -0.461 175.601 176.094 -0.055 0.000 1.016 165 V CA -0.447 61.755 62.300 -0.164 0.000 0.840 165 V CB 1.434 33.012 31.823 -0.408 0.000 0.994 165 V HN 0.667 nan 8.190 nan 0.000 0.431 166 L N 6.415 127.669 121.223 0.051 0.000 2.283 166 L HA 0.504 4.844 4.340 -0.001 0.000 0.281 166 L C -0.501 176.464 176.870 0.159 0.000 1.033 166 L CA 0.020 54.931 54.840 0.119 0.000 0.848 166 L CB 1.026 43.193 42.059 0.180 0.000 1.226 166 L HN 0.509 nan 8.230 nan 0.000 0.429 167 L N 4.135 125.462 121.223 0.173 0.000 2.265 167 L HA 0.559 4.899 4.340 -0.001 0.000 0.288 167 L C 1.175 178.255 176.870 0.349 0.000 1.058 167 L CA -0.175 54.834 54.840 0.281 0.000 0.809 167 L CB 0.999 43.240 42.059 0.303 0.000 1.179 167 L HN 0.773 nan 8.230 nan 0.000 0.429 168 G N 1.924 110.980 108.800 0.427 0.000 2.149 168 G HA2 0.076 4.035 3.960 -0.001 0.000 0.235 168 G HA3 0.076 4.035 3.960 -0.001 0.000 0.235 168 G C 0.173 175.229 174.900 0.261 0.000 1.018 168 G CA -0.205 45.129 45.100 0.389 0.000 0.728 168 G HN 1.246 nan 8.290 nan 0.000 0.508 169 G N -1.108 107.823 108.800 0.219 0.000 2.387 169 G HA2 0.657 4.617 3.960 -0.001 0.000 0.294 169 G HA3 0.657 4.617 3.960 -0.001 0.000 0.294 169 G C -0.648 174.381 174.900 0.216 0.000 1.509 169 G CA -0.105 45.114 45.100 0.198 0.000 0.806 169 G HN 1.549 nan 8.290 nan 0.000 0.546 170 I N -1.700 119.014 120.570 0.241 0.000 3.023 170 I HA 0.949 5.119 4.170 -0.001 0.000 0.312 170 I C -1.503 174.796 176.117 0.303 0.000 1.056 170 I CA -1.048 60.460 61.300 0.347 0.000 1.033 170 I CB 2.715 40.931 38.000 0.360 0.000 1.233 170 I HN 0.435 nan 8.210 nan 0.000 0.462 171 D N 1.433 122.013 120.400 0.300 0.000 2.479 171 D HA 0.265 4.905 4.640 -0.001 0.000 0.246 171 D C 0.501 176.782 176.300 -0.033 0.000 1.336 171 D CA -0.314 53.755 54.000 0.116 0.000 0.967 171 D CB 1.652 42.537 40.800 0.142 0.000 1.275 171 D HN 0.648 nan 8.370 nan 0.000 0.577 172 S N 0.924 116.567 115.700 -0.094 0.000 2.500 172 S HA -0.149 4.320 4.470 -0.001 0.000 0.239 172 S C 1.653 175.866 174.600 -0.644 0.000 0.989 172 S CA 0.469 58.402 58.200 -0.445 0.000 0.951 172 S CB -0.066 62.911 63.200 -0.371 0.000 0.759 172 S HN 0.328 nan 8.310 nan 0.000 0.523 173 S N 0.735 116.122 115.700 -0.521 0.000 2.500 173 S HA 0.010 4.479 4.470 -0.001 0.000 0.239 173 S C 0.708 174.893 174.600 -0.691 0.000 0.989 173 S CA 0.733 58.577 58.200 -0.593 0.000 0.951 173 S CB -0.455 62.367 63.200 -0.631 0.000 0.759 173 S HN 0.712 nan 8.310 nan 0.000 0.523 174 Y N 0.552 120.553 120.300 -0.499 0.000 2.466 174 Y HA 0.260 4.810 4.550 -0.000 0.000 0.272 174 Y C 0.280 176.010 175.900 -0.284 0.000 1.169 174 Y CA -0.893 56.894 58.100 -0.523 0.000 1.285 174 Y CB -0.243 37.758 38.460 -0.764 0.000 1.078 174 Y HN 0.406 nan 8.280 nan 0.000 0.523 175 Y N -4.212 115.944 120.300 -0.239 0.000 2.597 175 Y HA 0.699 5.249 4.550 -0.001 0.000 0.340 175 Y C -0.666 175.175 175.900 -0.099 0.000 1.097 175 Y CA -2.057 55.974 58.100 -0.115 0.000 1.037 175 Y CB 0.741 39.173 38.460 -0.046 0.000 1.305 175 Y HN -0.359 nan 8.280 nan 0.000 0.463 176 T N 2.734 117.348 114.554 0.101 0.000 2.837 176 T HA 0.562 4.912 4.350 -0.001 0.000 0.285 176 T C 0.623 175.397 174.700 0.124 0.000 0.984 176 T CA 0.703 62.816 62.100 0.021 0.000 1.049 176 T CB 0.725 69.598 68.868 0.008 0.000 0.947 176 T HN 1.483 nan 8.240 nan 0.000 0.472 177 G N 3.810 112.636 108.800 0.043 0.000 2.556 177 G HA2 -0.206 3.754 3.960 -0.001 0.000 0.283 177 G HA3 -0.206 3.754 3.960 -0.001 0.000 0.283 177 G C -0.034 174.977 174.900 0.185 0.000 1.177 177 G CA 0.040 45.185 45.100 0.075 0.000 0.978 177 G HN 0.890 nan 8.290 nan 0.000 0.554 178 S N -0.758 115.041 115.700 0.165 0.000 2.599 178 S HA 0.703 5.173 4.470 -0.001 0.000 0.294 178 S C 0.065 174.677 174.600 0.019 0.000 1.094 178 S CA -0.598 57.711 58.200 0.181 0.000 0.931 178 S CB 1.569 64.837 63.200 0.113 0.000 1.093 178 S HN 0.733 nan 8.310 nan 0.000 0.488 179 L N 2.290 123.439 121.223 -0.125 0.000 2.397 179 L HA 0.352 4.691 4.340 -0.001 0.000 0.271 179 L C 0.090 176.748 176.870 -0.354 0.000 1.148 179 L CA -0.136 54.455 54.840 -0.415 0.000 0.825 179 L CB 0.038 41.639 42.059 -0.763 0.000 1.117 179 L HN 0.587 nan 8.230 nan 0.000 0.456 180 N N 1.489 119.971 118.700 -0.363 0.000 2.421 180 N HA 0.401 5.140 4.740 -0.001 0.000 0.285 180 N C -1.447 173.840 175.510 -0.371 0.000 1.027 180 N CA -0.627 52.304 53.050 -0.198 0.000 0.918 180 N CB 1.070 39.550 38.487 -0.011 0.000 1.152 180 N HN 0.368 nan 8.380 nan 0.000 0.485 181 W N 1.453 122.750 121.300 -0.005 0.000 2.496 181 W HA 0.559 5.219 4.660 -0.001 0.000 0.327 181 W C -0.644 175.867 176.519 -0.014 0.000 1.086 181 W CA -0.696 56.631 57.345 -0.030 0.000 1.222 181 W CB 1.182 30.628 29.460 -0.023 0.000 1.304 181 W HN 0.040 nan 8.180 nan 0.000 0.547 182 V N 4.714 124.750 119.914 0.203 0.000 2.487 182 V HA 0.377 4.496 4.120 -0.001 0.000 0.298 182 V C -1.896 174.286 176.094 0.148 0.000 1.028 182 V CA -2.487 59.880 62.300 0.113 0.000 0.860 182 V CB 1.621 33.453 31.823 0.014 0.000 0.991 182 V HN 0.310 nan 8.190 nan 0.000 0.427 183 P HA 0.075 nan 4.420 nan 0.000 0.268 183 P C -0.289 177.071 177.300 0.100 0.000 1.205 183 P CA 0.128 63.289 63.100 0.101 0.000 0.771 183 P CB 0.999 32.737 31.700 0.062 0.000 0.858 184 V N 3.424 123.409 119.914 0.119 0.000 2.479 184 V HA -0.042 4.078 4.120 -0.001 0.000 0.281 184 V C 2.139 178.244 176.094 0.019 0.000 1.031 184 V CA 0.709 63.068 62.300 0.100 0.000 1.038 184 V CB 0.216 32.089 31.823 0.083 0.000 0.981 184 V HN 0.747 nan 8.190 nan 0.000 0.478 185 S N 4.763 120.472 115.700 0.015 0.000 2.335 185 S HA 0.007 4.476 4.470 -0.001 0.000 0.217 185 S C 0.569 175.141 174.600 -0.047 0.000 1.032 185 S CA 0.497 58.693 58.200 -0.007 0.000 0.985 185 S CB -0.018 63.187 63.200 0.009 0.000 0.896 185 S HN 0.473 nan 8.310 nan 0.000 0.445 186 V N 2.410 122.285 119.914 -0.066 0.000 2.487 186 V HA 0.421 4.541 4.120 -0.001 0.000 0.298 186 V C -0.813 175.138 176.094 -0.237 0.000 1.028 186 V CA -0.814 61.413 62.300 -0.121 0.000 0.860 186 V CB 1.598 33.380 31.823 -0.069 0.000 0.991 186 V HN 0.389 nan 8.190 nan 0.000 0.427 187 E N 3.346 123.308 120.200 -0.397 0.000 2.014 187 E HA 0.587 4.937 4.350 -0.001 0.000 0.275 187 E C 0.680 176.789 176.600 -0.817 0.000 0.997 187 E CA 0.148 56.046 56.400 -0.836 0.000 0.804 187 E CB 1.445 30.513 29.700 -1.053 0.000 1.090 187 E HN 0.937 nan 8.360 nan 0.000 0.401 188 G N 2.794 111.188 108.800 -0.677 0.000 4.105 188 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.172 188 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.172 188 G C -0.507 174.204 174.900 -0.314 0.000 1.315 188 G CA -0.264 44.562 45.100 -0.456 0.000 0.994 188 G HN 0.297 nan 8.290 nan 0.000 0.441 189 Y N -0.279 119.982 120.300 -0.064 0.000 2.344 189 Y HA 0.576 5.126 4.550 -0.001 0.000 0.330 189 Y C -0.261 175.641 175.900 0.004 0.000 1.330 189 Y CA -1.209 56.913 58.100 0.036 0.000 1.479 189 Y CB 0.396 38.913 38.460 0.095 0.000 1.428 189 Y HN 0.216 nan 8.280 nan 0.000 0.544 190 W N 1.697 123.238 121.300 0.402 0.000 2.085 190 W HA 0.379 5.039 4.660 -0.001 0.000 0.392 190 W C -0.210 176.445 176.519 0.226 0.000 0.862 190 W CA -0.338 57.218 57.345 0.351 0.000 1.542 190 W CB -0.021 29.693 29.460 0.424 0.000 1.672 190 W HN 0.242 nan 8.180 nan 0.000 0.309 191 Q N 3.114 123.079 119.800 0.275 0.000 2.274 191 Q HA 0.470 4.809 4.340 -0.001 0.000 0.256 191 Q C -0.442 175.637 176.000 0.131 0.000 0.927 191 Q CA -0.542 55.373 55.803 0.186 0.000 0.939 191 Q CB 0.755 29.576 28.738 0.138 0.000 1.201 191 Q HN 0.478 nan 8.270 nan 0.000 0.426 192 I N -0.444 120.182 120.570 0.094 0.000 2.828 192 I HA 0.495 4.664 4.170 -0.001 0.000 0.302 192 I C -0.445 175.685 176.117 0.021 0.000 1.101 192 I CA -0.765 60.564 61.300 0.049 0.000 1.031 192 I CB 2.134 40.141 38.000 0.012 0.000 1.231 192 I HN 0.228 nan 8.210 nan 0.000 0.427 193 T N 4.689 119.249 114.554 0.010 0.000 2.780 193 T HA 0.440 4.789 4.350 -0.001 0.000 0.294 193 T C -0.083 174.601 174.700 -0.026 0.000 0.949 193 T CA -0.199 61.901 62.100 0.000 0.000 1.074 193 T CB 0.434 69.304 68.868 0.004 0.000 0.910 193 T HN 0.463 nan 8.240 nan 0.000 0.501 194 L N 3.519 124.716 121.223 -0.043 0.000 2.281 194 L HA 0.211 4.551 4.340 -0.001 0.000 0.285 194 L C 0.665 177.487 176.870 -0.080 0.000 1.074 194 L CA -0.500 54.294 54.840 -0.078 0.000 0.817 194 L CB 0.979 42.951 42.059 -0.145 0.000 1.168 194 L HN 0.657 nan 8.230 nan 0.000 0.434 195 D N 0.887 121.252 120.400 -0.058 0.000 2.103 195 D HA -0.017 4.623 4.640 -0.001 0.000 0.199 195 D C 0.323 176.567 176.300 -0.094 0.000 0.978 195 D CA 1.044 55.011 54.000 -0.055 0.000 0.829 195 D CB 0.350 41.135 40.800 -0.025 0.000 0.981 195 D HN 0.590 nan 8.370 nan 0.000 0.464 196 S N -1.476 114.145 115.700 -0.132 0.000 2.627 196 S HA 0.540 5.009 4.470 -0.001 0.000 0.268 196 S C -1.330 173.096 174.600 -0.290 0.000 1.130 196 S CA -1.020 57.065 58.200 -0.192 0.000 0.819 196 S CB 1.093 64.213 63.200 -0.134 0.000 1.100 196 S HN 0.002 nan 8.310 nan 0.000 0.465 197 I N 1.862 122.209 120.570 -0.372 0.000 2.468 197 I HA 0.555 4.725 4.170 -0.001 0.000 0.285 197 I C -0.238 175.669 176.117 -0.350 0.000 1.039 197 I CA -0.378 60.598 61.300 -0.540 0.000 1.074 197 I CB 2.217 39.767 38.000 -0.751 0.000 1.228 197 I HN 0.980 nan 8.210 nan 0.000 0.436 198 T N 3.352 117.740 114.554 -0.277 0.000 2.930 198 T HA 0.793 5.143 4.350 -0.001 0.000 0.290 198 T C -0.643 173.973 174.700 -0.140 0.000 1.052 198 T CA -0.855 61.143 62.100 -0.170 0.000 1.017 198 T CB 2.565 71.370 68.868 -0.104 0.000 1.137 198 T HN 0.592 nan 8.240 nan 0.000 0.511 199 M N 2.023 121.566 119.600 -0.096 0.000 2.238 199 M HA 0.334 4.814 4.480 -0.001 0.000 0.278 199 M C -1.239 175.040 176.300 -0.034 0.000 1.040 199 M CA -0.142 55.125 55.300 -0.055 0.000 0.969 199 M CB 1.156 33.713 32.600 -0.072 0.000 1.694 199 M HN 0.924 nan 8.290 nan 0.000 0.472 200 D N 3.545 123.940 120.400 -0.010 0.000 2.945 200 D HA -0.175 4.464 4.640 -0.001 0.000 0.225 200 D C 0.850 177.142 176.300 -0.013 0.000 1.158 200 D CA 1.957 55.954 54.000 -0.004 0.000 0.805 200 D CB -1.148 39.650 40.800 -0.004 0.000 1.098 200 D HN 1.294 nan 8.370 nan 0.000 0.426 201 G N -0.292 108.496 108.800 -0.020 0.000 2.284 201 G HA2 -0.344 3.616 3.960 -0.001 0.000 0.247 201 G HA3 -0.344 3.616 3.960 -0.001 0.000 0.247 201 G C 0.069 174.948 174.900 -0.036 0.000 1.012 201 G CA 0.613 45.698 45.100 -0.025 0.000 0.618 201 G HN 0.481 nan 8.290 nan 0.000 0.521 202 E N 1.490 121.665 120.200 -0.042 0.000 2.227 202 E HA 0.536 4.886 4.350 -0.001 0.000 0.282 202 E C 0.080 176.638 176.600 -0.070 0.000 1.015 202 E CA -0.189 56.182 56.400 -0.048 0.000 0.823 202 E CB 1.011 30.686 29.700 -0.042 0.000 1.081 202 E HN 0.088 nan 8.360 nan 0.000 0.396 203 T N 3.184 117.694 114.554 -0.075 0.000 2.831 203 T HA 0.026 4.375 4.350 -0.001 0.000 0.291 203 T C 1.161 175.800 174.700 -0.101 0.000 0.981 203 T CA 0.328 62.368 62.100 -0.100 0.000 1.174 203 T CB -0.103 68.713 68.868 -0.086 0.000 0.929 203 T HN 0.517 nan 8.240 nan 0.000 0.532 204 I N 0.375 120.865 120.570 -0.133 0.000 4.057 204 I HA 0.676 4.846 4.170 -0.001 0.000 0.334 204 I C 0.634 176.689 176.117 -0.103 0.000 1.308 204 I CA -0.506 60.724 61.300 -0.117 0.000 1.125 204 I CB 0.197 38.112 38.000 -0.142 0.000 1.034 204 I HN 0.558 nan 8.210 nan 0.000 0.401 205 A N -0.231 122.508 122.820 -0.134 0.000 2.540 205 A HA 0.451 4.771 4.320 -0.001 0.000 0.291 205 A C 0.161 177.630 177.584 -0.192 0.000 1.083 205 A CA 0.033 52.007 52.037 -0.105 0.000 0.650 205 A CB 0.494 19.444 19.000 -0.083 0.000 1.292 205 A HN 0.382 nan 8.150 nan 0.000 0.435 206 c N 0.599 119.101 118.600 -0.164 0.000 4.114 206 c HA -0.096 4.473 4.570 -0.001 0.000 0.300 206 c C 0.823 174.826 174.090 -0.145 0.000 1.423 206 c CA 0.891 57.092 56.329 -0.214 0.000 2.034 206 c CB -2.918 39.294 42.510 -0.498 0.000 1.299 206 c HN 1.923 nan 8.230 nan 0.000 0.727 207 S N 0.055 115.704 115.700 -0.085 0.000 2.488 207 S HA 0.446 4.916 4.470 -0.001 0.000 0.278 207 S C 1.239 175.811 174.600 -0.047 0.000 1.259 207 S CA 1.184 59.344 58.200 -0.066 0.000 1.061 207 S CB 0.623 63.796 63.200 -0.045 0.000 0.910 207 S HN 2.396 nan 8.310 nan 0.000 0.491 208 G N 3.346 112.117 108.800 -0.048 0.000 2.160 208 G HA2 0.089 4.048 3.960 -0.001 0.000 0.244 208 G HA3 0.089 4.048 3.960 -0.001 0.000 0.244 208 G C 0.936 175.816 174.900 -0.033 0.000 1.022 208 G CA 0.126 45.206 45.100 -0.032 0.000 0.741 208 G HN 1.983 nan 8.290 nan 0.000 0.508 209 G N -2.134 106.632 108.800 -0.056 0.000 2.757 209 G HA2 0.347 4.307 3.960 -0.001 0.000 0.686 209 G HA3 0.347 4.307 3.960 -0.001 0.000 0.686 209 G C 0.588 175.463 174.900 -0.043 0.000 1.452 209 G CA 0.570 45.634 45.100 -0.060 0.000 0.922 209 G HN 2.557 nan 8.290 nan 0.000 0.588 210 c N 0.164 118.731 118.600 -0.055 0.000 3.318 210 c HA 0.887 5.457 4.570 -0.001 0.000 0.322 210 c C -0.408 173.710 174.090 0.046 0.000 1.398 210 c CA -1.328 55.011 56.329 0.017 0.000 1.339 210 c CB 1.875 44.402 42.510 0.029 0.000 1.668 210 c HN 1.039 nan 8.230 nan 0.000 0.462 211 Q N 0.935 120.811 119.800 0.128 0.000 2.243 211 Q HA 0.682 5.022 4.340 -0.001 0.000 0.252 211 Q C -0.108 176.004 176.000 0.185 0.000 0.909 211 Q CA 0.263 56.139 55.803 0.121 0.000 0.922 211 Q CB 1.846 30.650 28.738 0.111 0.000 1.215 211 Q HN 1.111 nan 8.270 nan 0.000 0.427 212 A N 2.993 125.888 122.820 0.125 0.000 2.414 212 A HA 0.788 5.107 4.320 -0.001 0.000 0.306 212 A C -0.558 177.075 177.584 0.082 0.000 1.054 212 A CA -0.787 51.325 52.037 0.126 0.000 0.724 212 A CB 0.987 20.013 19.000 0.042 0.000 1.267 212 A HN 0.746 nan 8.150 nan 0.000 0.418 213 I N -0.707 119.901 120.570 0.064 0.000 2.603 213 I HA 0.783 4.953 4.170 -0.001 0.000 0.300 213 I C -0.974 175.176 176.117 0.055 0.000 1.017 213 I CA -1.096 60.258 61.300 0.091 0.000 1.098 213 I CB 2.127 40.150 38.000 0.038 0.000 1.279 213 I HN 0.191 nan 8.210 nan 0.000 0.437 214 V N 3.988 123.987 119.914 0.142 0.000 2.320 214 V HA 0.258 4.378 4.120 -0.001 0.000 0.265 214 V C -0.595 175.609 176.094 0.183 0.000 1.048 214 V CA 0.082 62.447 62.300 0.108 0.000 0.865 214 V CB 0.484 32.401 31.823 0.156 0.000 1.043 214 V HN 0.697 nan 8.190 nan 0.000 0.474 215 D N 3.395 123.850 120.400 0.091 0.000 2.440 215 D HA 0.250 4.889 4.640 -0.001 0.000 0.239 215 D C 1.299 177.635 176.300 0.061 0.000 1.084 215 D CA -0.225 53.825 54.000 0.084 0.000 0.843 215 D CB 2.085 42.905 40.800 0.033 0.000 1.097 215 D HN 0.575 nan 8.370 nan 0.000 0.531 216 T N 0.094 114.679 114.554 0.050 0.000 2.995 216 T HA 0.019 4.369 4.350 -0.001 0.000 0.269 216 T C 1.690 176.402 174.700 0.019 0.000 1.091 216 T CA 0.587 62.693 62.100 0.010 0.000 1.128 216 T CB 0.044 68.897 68.868 -0.025 0.000 0.891 216 T HN 0.350 nan 8.240 nan 0.000 0.492 217 G N 0.839 109.658 108.800 0.031 0.000 2.985 217 G HA2 0.257 4.217 3.960 -0.001 0.000 0.209 217 G HA3 0.257 4.217 3.960 -0.001 0.000 0.209 217 G C 0.210 175.140 174.900 0.050 0.000 1.165 217 G CA -0.164 44.955 45.100 0.031 0.000 0.776 217 G HN 0.492 nan 8.290 nan 0.000 0.541 218 T N 0.095 114.678 114.554 0.048 0.000 2.797 218 T HA 0.380 4.730 4.350 -0.001 0.000 0.279 218 T C 1.145 175.881 174.700 0.061 0.000 0.991 218 T CA -0.443 61.686 62.100 0.048 0.000 0.979 218 T CB 1.978 70.858 68.868 0.020 0.000 0.943 218 T HN 0.009 nan 8.240 nan 0.000 0.444 219 S N 2.206 117.952 115.700 0.076 0.000 2.345 219 S HA 0.119 4.589 4.470 -0.001 0.000 0.219 219 S C 1.074 175.706 174.600 0.053 0.000 1.031 219 S CA 0.554 58.807 58.200 0.089 0.000 0.984 219 S CB -0.179 63.080 63.200 0.097 0.000 0.874 219 S HN 0.476 nan 8.310 nan 0.000 0.451 220 L N 0.758 122.000 121.223 0.031 0.000 2.567 220 L HA 0.432 4.772 4.340 -0.001 0.000 0.238 220 L C -0.037 176.820 176.870 -0.021 0.000 1.168 220 L CA -0.527 54.312 54.840 -0.002 0.000 0.817 220 L CB 0.245 42.307 42.059 0.006 0.000 1.409 220 L HN 0.205 nan 8.230 nan 0.000 0.502 221 L N 0.249 121.430 121.223 -0.070 0.000 2.264 221 L HA 0.304 4.644 4.340 -0.001 0.000 0.287 221 L C -0.343 176.553 176.870 0.042 0.000 1.039 221 L CA 0.137 54.955 54.840 -0.037 0.000 0.829 221 L CB 1.130 43.095 42.059 -0.157 0.000 1.211 221 L HN 0.512 nan 8.230 nan 0.000 0.427 222 T N 3.224 117.788 114.554 0.016 0.000 2.902 222 T HA 0.821 5.170 4.350 -0.001 0.000 0.283 222 T C -0.015 174.554 174.700 -0.219 0.000 1.009 222 T CA -0.300 61.765 62.100 -0.058 0.000 1.051 222 T CB 1.628 70.456 68.868 -0.067 0.000 0.999 222 T HN 0.786 nan 8.240 nan 0.000 0.474 223 G N 2.349 110.889 108.800 -0.433 0.000 2.660 223 G HA2 0.613 4.573 3.960 -0.001 0.000 0.290 223 G HA3 0.613 4.573 3.960 -0.001 0.000 0.290 223 G C -3.204 171.261 174.900 -0.725 0.000 1.432 223 G CA -1.245 43.200 45.100 -1.092 0.000 0.807 223 G HN 0.431 nan 8.290 nan 0.000 0.485 224 P HA 0.056 nan 4.420 nan 0.000 0.260 224 P C 1.345 178.526 177.300 -0.197 0.000 1.207 224 P CA 0.351 63.262 63.100 -0.315 0.000 0.780 224 P CB 0.576 32.161 31.700 -0.192 0.000 0.789 225 T N 2.895 117.368 114.554 -0.136 0.000 2.578 225 T HA -0.325 4.025 4.350 -0.001 0.000 0.252 225 T C 1.883 176.555 174.700 -0.046 0.000 1.192 225 T CA 2.856 64.910 62.100 -0.077 0.000 1.143 225 T CB -1.572 67.265 68.868 -0.052 0.000 0.848 225 T HN 0.584 nan 8.240 nan 0.000 0.450 226 S N 2.651 118.334 115.700 -0.028 0.000 2.380 226 S HA -0.165 4.305 4.470 -0.001 0.000 0.229 226 S C 2.450 177.058 174.600 0.013 0.000 1.043 226 S CA 1.382 59.579 58.200 -0.005 0.000 1.038 226 S CB -1.023 62.179 63.200 0.003 0.000 0.872 226 S HN 0.752 nan 8.310 nan 0.000 0.456 227 A N 2.232 125.075 122.820 0.037 0.000 1.858 227 A HA 0.023 4.343 4.320 -0.001 0.000 0.216 227 A C 2.233 179.865 177.584 0.081 0.000 1.190 227 A CA 1.459 53.564 52.037 0.113 0.000 0.617 227 A CB -0.722 18.467 19.000 0.315 0.000 0.827 227 A HN 0.449 nan 8.150 nan 0.000 0.443 228 I N 0.096 120.682 120.570 0.026 0.000 2.286 228 I HA -0.253 3.917 4.170 -0.001 0.000 0.248 228 I C 2.923 179.030 176.117 -0.017 0.000 1.115 228 I CA 1.466 62.770 61.300 0.008 0.000 1.392 228 I CB -1.518 36.471 38.000 -0.017 0.000 1.065 228 I HN 0.381 nan 8.210 nan 0.000 0.418 229 A N 1.020 123.834 122.820 -0.010 0.000 1.978 229 A HA -0.218 4.102 4.320 -0.001 0.000 0.220 229 A C 2.086 179.657 177.584 -0.022 0.000 1.170 229 A CA 1.726 53.757 52.037 -0.010 0.000 0.636 229 A CB -0.580 18.416 19.000 -0.006 0.000 0.810 229 A HN 0.432 nan 8.150 nan 0.000 0.448 230 N N 0.237 118.921 118.700 -0.026 0.000 2.062 230 N HA -0.080 4.659 4.740 -0.001 0.000 0.191 230 N C 1.720 177.180 175.510 -0.084 0.000 1.042 230 N CA 1.555 54.580 53.050 -0.042 0.000 0.845 230 N CB -0.519 37.948 38.487 -0.034 0.000 1.024 230 N HN 0.533 nan 8.380 nan 0.000 0.424 231 I N 1.804 122.288 120.570 -0.142 0.000 2.145 231 I HA -0.329 3.841 4.170 -0.001 0.000 0.244 231 I C 2.309 178.291 176.117 -0.226 0.000 1.075 231 I CA 1.223 62.352 61.300 -0.285 0.000 1.332 231 I CB -0.296 37.392 38.000 -0.519 0.000 1.033 231 I HN 0.162 nan 8.210 nan 0.000 0.410 232 Q N 0.454 120.174 119.800 -0.133 0.000 2.112 232 Q HA -0.195 4.144 4.340 -0.001 0.000 0.206 232 Q C 2.421 178.412 176.000 -0.016 0.000 0.987 232 Q CA 2.132 57.915 55.803 -0.033 0.000 0.858 232 Q CB -0.633 28.112 28.738 0.011 0.000 0.905 232 Q HN 0.529 nan 8.270 nan 0.000 0.420 233 S N 1.547 117.230 115.700 -0.027 0.000 2.368 233 S HA -0.113 4.357 4.470 -0.001 0.000 0.224 233 S C 1.281 175.870 174.600 -0.019 0.000 1.029 233 S CA 1.247 59.438 58.200 -0.015 0.000 0.988 233 S CB -0.236 62.954 63.200 -0.017 0.000 0.838 233 S HN 0.347 nan 8.310 nan 0.000 0.462 234 D N 1.569 121.941 120.400 -0.047 0.000 2.384 234 D HA -0.011 4.628 4.640 -0.001 0.000 0.222 234 D C 1.350 177.640 176.300 -0.018 0.000 0.976 234 D CA 0.577 54.549 54.000 -0.047 0.000 0.915 234 D CB -0.263 40.482 40.800 -0.091 0.000 0.896 234 D HN 0.673 nan 8.370 nan 0.000 0.523 235 I N -5.929 114.644 120.570 0.005 0.000 4.338 235 I HA 0.389 4.558 4.170 -0.001 0.000 0.329 235 I C 0.962 177.125 176.117 0.077 0.000 1.378 235 I CA -0.160 61.186 61.300 0.077 0.000 1.170 235 I CB 0.400 38.493 38.000 0.156 0.000 1.206 235 I HN -0.097 nan 8.210 nan 0.000 0.432 236 G N 2.351 111.180 108.800 0.047 0.000 2.272 236 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.280 236 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.280 236 G C 0.143 175.079 174.900 0.059 0.000 1.067 236 G CA 0.169 45.297 45.100 0.046 0.000 0.902 236 G HN 0.946 nan 8.290 nan 0.000 0.500 237 A N -0.371 122.488 122.820 0.066 0.000 2.312 237 A HA 0.973 5.292 4.320 -0.001 0.000 0.328 237 A C 0.457 178.074 177.584 0.056 0.000 1.158 237 A CA 0.469 52.551 52.037 0.076 0.000 0.821 237 A CB 1.415 20.481 19.000 0.109 0.000 1.170 237 A HN 1.731 nan 8.150 nan 0.000 0.490 238 S N 0.538 116.268 115.700 0.050 0.000 2.564 238 S HA 0.503 4.972 4.470 -0.001 0.000 0.274 238 S C -0.912 173.710 174.600 0.037 0.000 1.124 238 S CA -0.890 57.333 58.200 0.038 0.000 0.869 238 S CB 1.450 64.669 63.200 0.031 0.000 1.105 238 S HN 0.746 nan 8.310 nan 0.000 0.472 239 E N 1.042 121.261 120.200 0.031 0.000 2.313 239 E HA 0.192 4.542 4.350 -0.001 0.000 0.276 239 E C -0.060 176.555 176.600 0.025 0.000 1.031 239 E CA -0.161 56.257 56.400 0.029 0.000 0.857 239 E CB 0.790 30.506 29.700 0.025 0.000 1.040 239 E HN 0.564 nan 8.360 nan 0.000 0.408 240 N N 1.291 120.006 118.700 0.026 0.000 2.129 240 N HA 0.157 4.897 4.740 -0.001 0.000 0.245 240 N C -1.007 174.516 175.510 0.021 0.000 1.262 240 N CA -0.226 52.838 53.050 0.023 0.000 0.910 240 N CB 0.672 39.174 38.487 0.024 0.000 1.215 240 N HN 0.175 nan 8.380 nan 0.000 0.366 241 S N 0.673 116.385 115.700 0.020 0.000 2.774 241 S HA 0.308 4.778 4.470 -0.001 0.000 0.297 241 S C -1.828 172.784 174.600 0.020 0.000 1.143 241 S CA -0.418 57.793 58.200 0.019 0.000 1.090 241 S CB 0.375 63.585 63.200 0.016 0.000 1.019 241 S HN 0.512 nan 8.310 nan 0.000 0.482 242 D N 1.776 122.189 120.400 0.022 0.000 4.669 242 D HA -0.107 4.532 4.640 -0.001 0.000 0.240 242 D C 1.071 177.387 176.300 0.027 0.000 1.111 242 D CA 1.640 55.655 54.000 0.024 0.000 1.179 242 D CB -0.930 39.885 40.800 0.026 0.000 0.750 242 D HN 1.054 nan 8.370 nan 0.000 0.360 243 G N 3.359 112.175 108.800 0.027 0.000 2.284 243 G HA2 -0.385 3.575 3.960 -0.001 0.000 0.268 243 G HA3 -0.385 3.575 3.960 -0.001 0.000 0.268 243 G C 0.346 175.269 174.900 0.039 0.000 0.980 243 G CA 0.989 46.108 45.100 0.032 0.000 0.631 243 G HN 0.593 nan 8.290 nan 0.000 0.548 244 E N 1.092 121.314 120.200 0.036 0.000 1.795 244 E HA 0.276 4.625 4.350 -0.001 0.000 0.261 244 E C 0.708 177.334 176.600 0.044 0.000 1.238 244 E CA -0.149 56.274 56.400 0.038 0.000 1.001 244 E CB 0.109 29.827 29.700 0.031 0.000 1.065 244 E HN 0.199 nan 8.360 nan 0.000 0.418 245 M N 3.322 122.956 119.600 0.056 0.000 2.775 245 M HA 0.100 4.580 4.480 -0.001 0.000 0.313 245 M C -0.252 176.091 176.300 0.073 0.000 1.429 245 M CA -0.255 55.085 55.300 0.066 0.000 1.494 245 M CB 0.184 32.835 32.600 0.085 0.000 1.274 245 M HN 0.206 nan 8.290 nan 0.000 0.491 246 V N 5.223 125.171 119.914 0.057 0.000 2.649 246 V HA 0.454 4.574 4.120 -0.001 0.000 0.292 246 V C -0.257 175.872 176.094 0.059 0.000 1.055 246 V CA -0.254 62.078 62.300 0.053 0.000 1.023 246 V CB 1.583 33.429 31.823 0.038 0.000 0.992 246 V HN 0.763 nan 8.190 nan 0.000 0.480 247 I N 4.323 124.930 120.570 0.061 0.000 2.865 247 I HA 0.475 4.644 4.170 -0.001 0.000 0.302 247 I C -0.116 176.030 176.117 0.048 0.000 1.140 247 I CA -0.415 60.924 61.300 0.065 0.000 1.021 247 I CB 2.421 40.478 38.000 0.095 0.000 1.233 247 I HN 0.637 nan 8.210 nan 0.000 0.427 248 S N 3.986 119.711 115.700 0.043 0.000 2.548 248 S HA 0.121 4.591 4.470 -0.001 0.000 0.277 248 S C 0.941 175.558 174.600 0.028 0.000 1.315 248 S CA -0.530 57.689 58.200 0.031 0.000 1.050 248 S CB 0.726 63.942 63.200 0.028 0.000 0.918 248 S HN 0.798 nan 8.310 nan 0.000 0.497 249 c N 3.683 122.294 118.600 0.020 0.000 2.449 249 c HA -0.007 4.563 4.570 -0.001 0.000 0.283 249 c C 2.551 176.647 174.090 0.009 0.000 1.453 249 c CA 0.829 57.165 56.329 0.012 0.000 1.779 249 c CB -1.865 40.649 42.510 0.006 0.000 1.779 249 c HN 0.946 nan 8.230 nan 0.000 0.546 250 S N 0.948 116.656 115.700 0.013 0.000 2.428 250 S HA -0.107 4.363 4.470 -0.001 0.000 0.230 250 S C 1.790 176.398 174.600 0.014 0.000 1.014 250 S CA 1.273 59.480 58.200 0.011 0.000 0.957 250 S CB -0.348 62.860 63.200 0.013 0.000 0.784 250 S HN 0.711 nan 8.310 nan 0.000 0.499 251 S N 2.417 118.130 115.700 0.021 0.000 2.402 251 S HA 0.054 4.524 4.470 -0.001 0.000 0.229 251 S C 1.712 176.327 174.600 0.024 0.000 1.021 251 S CA 0.845 59.063 58.200 0.031 0.000 0.974 251 S CB -0.577 62.650 63.200 0.046 0.000 0.800 251 S HN 0.479 nan 8.310 nan 0.000 0.484 252 I N 2.074 122.647 120.570 0.006 0.000 2.236 252 I HA -0.231 3.939 4.170 -0.001 0.000 0.249 252 I C 1.296 177.402 176.117 -0.019 0.000 1.102 252 I CA 1.322 62.608 61.300 -0.024 0.000 1.365 252 I CB -0.394 37.583 38.000 -0.039 0.000 1.051 252 I HN 0.250 nan 8.210 nan 0.000 0.420 253 D N -0.201 120.197 120.400 -0.004 0.000 2.325 253 D HA 0.071 4.710 4.640 -0.001 0.000 0.225 253 D C 1.516 177.822 176.300 0.011 0.000 1.096 253 D CA 0.374 54.373 54.000 -0.001 0.000 0.844 253 D CB 0.595 41.394 40.800 -0.002 0.000 0.925 253 D HN 0.276 nan 8.370 nan 0.000 0.513 254 S N -0.365 115.348 115.700 0.021 0.000 2.575 254 S HA 0.155 4.625 4.470 -0.001 0.000 0.230 254 S C 1.004 175.632 174.600 0.047 0.000 1.062 254 S CA -0.333 57.885 58.200 0.030 0.000 0.913 254 S CB 1.238 64.456 63.200 0.030 0.000 0.837 254 S HN 0.106 nan 8.310 nan 0.000 0.487 255 L N 3.590 124.851 121.223 0.063 0.000 2.452 255 L HA 0.300 4.639 4.340 -0.001 0.000 0.267 255 L C -2.101 174.842 176.870 0.122 0.000 1.188 255 L CA -1.381 53.525 54.840 0.110 0.000 0.821 255 L CB 0.009 42.169 42.059 0.169 0.000 1.102 255 L HN 0.106 nan 8.230 nan 0.000 0.470 256 P HA 0.280 nan 4.420 nan 0.000 0.285 256 P C -1.539 175.898 177.300 0.229 0.000 1.280 256 P CA -0.786 62.398 63.100 0.140 0.000 0.862 256 P CB 1.042 32.795 31.700 0.088 0.000 1.153 257 D N 0.282 120.799 120.400 0.195 0.000 2.399 257 D HA 0.200 4.839 4.640 -0.001 0.000 0.241 257 D C 0.176 176.598 176.300 0.204 0.000 1.133 257 D CA 0.500 54.658 54.000 0.262 0.000 0.890 257 D CB 0.194 41.109 40.800 0.192 0.000 1.201 257 D HN 0.223 nan 8.370 nan 0.000 0.432 258 I N 1.660 122.381 120.570 0.251 0.000 2.339 258 I HA 0.195 4.364 4.170 -0.001 0.000 0.290 258 I C -0.389 175.819 176.117 0.151 0.000 0.994 258 I CA -0.854 60.493 61.300 0.078 0.000 1.191 258 I CB 1.465 39.444 38.000 -0.035 0.000 1.343 258 I HN -0.086 nan 8.210 nan 0.000 0.458 259 V N 7.158 127.079 119.914 0.012 0.000 2.435 259 V HA 0.363 4.483 4.120 -0.001 0.000 0.290 259 V C -0.525 175.521 176.094 -0.080 0.000 1.030 259 V CA -0.422 61.934 62.300 0.093 0.000 0.881 259 V CB 1.649 33.509 31.823 0.062 0.000 0.983 259 V HN 0.352 nan 8.190 nan 0.000 0.445 260 F N 2.382 122.417 119.950 0.142 0.000 2.388 260 F HA 0.428 4.955 4.527 -0.000 0.000 0.358 260 F C 0.796 176.672 175.800 0.127 0.000 1.122 260 F CA -0.362 57.691 58.000 0.089 0.000 1.056 260 F CB 1.605 40.680 39.000 0.124 0.000 1.155 260 F HN 0.330 nan 8.300 nan 0.000 0.461 261 T N 5.853 120.495 114.554 0.147 0.000 2.743 261 T HA 0.589 4.939 4.350 -0.001 0.000 0.292 261 T C -0.102 174.668 174.700 0.116 0.000 0.972 261 T CA -0.262 61.927 62.100 0.148 0.000 0.967 261 T CB 0.202 69.099 68.868 0.048 0.000 0.926 261 T HN 0.289 nan 8.240 nan 0.000 0.459 262 I N 3.585 124.257 120.570 0.170 0.000 2.436 262 I HA 0.329 4.498 4.170 -0.001 0.000 0.289 262 I C 0.439 176.617 176.117 0.103 0.000 1.010 262 I CA -0.827 60.501 61.300 0.048 0.000 1.098 262 I CB 1.542 39.458 38.000 -0.141 0.000 1.266 262 I HN 0.513 nan 8.210 nan 0.000 0.434 263 N N 4.871 123.605 118.700 0.056 0.000 2.727 263 N HA -0.211 4.529 4.740 -0.001 0.000 0.249 263 N C 0.795 176.348 175.510 0.072 0.000 1.048 263 N CA 1.403 54.489 53.050 0.060 0.000 0.714 263 N CB -0.688 37.840 38.487 0.068 0.000 0.959 263 N HN 1.139 nan 8.380 nan 0.000 0.544 264 G N -3.193 105.645 108.800 0.063 0.000 2.253 264 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.251 264 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.251 264 G C 0.089 175.018 174.900 0.049 0.000 0.998 264 G CA 0.368 45.496 45.100 0.047 0.000 0.621 264 G HN 0.757 nan 8.290 nan 0.000 0.524 265 V N 1.260 121.226 119.914 0.086 0.000 2.539 265 V HA 0.643 4.763 4.120 -0.001 0.000 0.292 265 V C 0.221 176.345 176.094 0.051 0.000 1.045 265 V CA -0.680 61.630 62.300 0.017 0.000 0.945 265 V CB 1.741 33.557 31.823 -0.012 0.000 0.993 265 V HN 0.304 nan 8.190 nan 0.000 0.464 266 Q N 2.768 122.522 119.800 -0.076 0.000 2.256 266 Q HA 0.496 4.836 4.340 -0.001 0.000 0.254 266 Q C -1.441 174.482 176.000 -0.129 0.000 0.916 266 Q CA -0.048 55.759 55.803 0.008 0.000 0.932 266 Q CB 0.981 29.721 28.738 0.003 0.000 1.207 266 Q HN 0.619 nan 8.270 nan 0.000 0.426 267 Y N 3.167 123.517 120.300 0.085 0.000 2.555 267 Y HA 0.350 4.900 4.550 -0.000 0.000 0.326 267 Y C -2.162 173.897 175.900 0.265 0.000 0.984 267 Y CA -2.815 55.301 58.100 0.027 0.000 1.298 267 Y CB 1.270 39.562 38.460 -0.279 0.000 1.094 267 Y HN 0.472 nan 8.280 nan 0.000 0.500 268 P HA 0.246 nan 4.420 nan 0.000 0.285 268 P C -0.713 176.839 177.300 0.420 0.000 1.259 268 P CA -0.182 63.134 63.100 0.361 0.000 0.794 268 P CB 1.766 33.598 31.700 0.220 0.000 0.940 269 L N 2.674 124.188 121.223 0.486 0.000 2.272 269 L HA 0.274 4.614 4.340 -0.001 0.000 0.289 269 L C 1.265 178.396 176.870 0.435 0.000 1.032 269 L CA -0.579 54.526 54.840 0.442 0.000 0.810 269 L CB 1.319 43.716 42.059 0.563 0.000 1.205 269 L HN 0.441 nan 8.230 nan 0.000 0.422 270 S N 2.665 118.500 115.700 0.225 0.000 2.589 270 S HA 0.228 4.697 4.470 -0.001 0.000 0.265 270 S C -1.881 172.652 174.600 -0.112 0.000 1.342 270 S CA -0.975 57.294 58.200 0.115 0.000 1.005 270 S CB 0.754 63.968 63.200 0.023 0.000 0.909 270 S HN 0.414 nan 8.310 nan 0.000 0.555 271 P HA -0.097 nan 4.420 nan 0.000 0.216 271 P C 1.403 178.370 177.300 -0.554 0.000 1.150 271 P CA 1.614 64.205 63.100 -0.850 0.000 0.843 271 P CB -0.256 31.245 31.700 -0.332 0.000 0.787 272 S N -1.726 113.820 115.700 -0.258 0.000 2.603 272 S HA 0.162 4.632 4.470 -0.001 0.000 0.229 272 S C 1.703 176.225 174.600 -0.130 0.000 0.972 272 S CA 0.706 58.811 58.200 -0.160 0.000 0.935 272 S CB -0.795 62.350 63.200 -0.091 0.000 0.769 272 S HN 0.111 nan 8.310 nan 0.000 0.536 273 A N 1.505 124.244 122.820 -0.136 0.000 1.963 273 A HA 0.285 4.605 4.320 -0.001 0.000 0.207 273 A C 1.713 179.297 177.584 -0.000 0.000 1.243 273 A CA 0.367 52.380 52.037 -0.041 0.000 0.728 273 A CB -0.555 18.463 19.000 0.029 0.000 0.895 273 A HN 0.709 nan 8.150 nan 0.000 0.467 274 Y N -1.133 119.201 120.300 0.058 0.000 2.468 274 Y HA 0.642 5.192 4.550 -0.001 0.000 0.268 274 Y C -0.017 175.908 175.900 0.043 0.000 1.177 274 Y CA -1.311 56.800 58.100 0.018 0.000 1.265 274 Y CB -0.543 37.977 38.460 0.101 0.000 1.103 274 Y HN 0.054 nan 8.280 nan 0.000 0.522 275 I N 3.016 123.548 120.570 -0.063 0.000 2.389 275 I HA 0.293 4.463 4.170 -0.001 0.000 0.288 275 I C -0.802 175.312 176.117 -0.005 0.000 0.999 275 I CA -0.905 60.406 61.300 0.019 0.000 1.129 275 I CB 1.920 39.903 38.000 -0.028 0.000 1.288 275 I HN -0.021 nan 8.210 nan 0.000 0.444 276 L N 6.372 127.608 121.223 0.021 0.000 2.309 276 L HA 0.515 4.855 4.340 -0.001 0.000 0.282 276 L C -0.252 176.619 176.870 0.002 0.000 1.036 276 L CA -0.509 54.332 54.840 0.002 0.000 0.806 276 L CB 1.340 43.401 42.059 0.003 0.000 1.220 276 L HN 0.614 nan 8.230 nan 0.000 0.429 277 Q N 2.641 122.435 119.800 -0.011 0.000 2.309 277 Q HA 0.267 4.607 4.340 -0.001 0.000 0.270 277 Q C -1.793 174.196 176.000 -0.017 0.000 1.023 277 Q CA -0.628 55.169 55.803 -0.010 0.000 0.758 277 Q CB 2.468 31.198 28.738 -0.013 0.000 1.247 277 Q HN 0.639 nan 8.270 nan 0.000 0.455 278 D N 3.665 124.056 120.400 -0.016 0.000 2.303 278 D HA 0.218 4.857 4.640 -0.001 0.000 0.236 278 D C -0.155 176.137 176.300 -0.013 0.000 1.068 278 D CA 0.264 54.251 54.000 -0.021 0.000 0.830 278 D CB 0.988 41.772 40.800 -0.028 0.000 1.109 278 D HN 0.717 nan 8.370 nan 0.000 0.496 279 D N 2.222 122.613 120.400 -0.014 0.000 4.590 279 D HA -0.327 4.313 4.640 -0.001 0.000 0.236 279 D C 0.459 176.755 176.300 -0.006 0.000 0.534 279 D CA 2.103 56.098 54.000 -0.009 0.000 1.368 279 D CB -0.731 40.065 40.800 -0.006 0.000 0.860 279 D HN 0.632 nan 8.370 nan 0.000 0.382 280 D N -0.280 120.118 120.400 -0.003 0.000 2.503 280 D HA 0.378 5.017 4.640 -0.001 0.000 0.218 280 D C -0.375 175.927 176.300 0.003 0.000 1.183 280 D CA -0.005 53.995 54.000 -0.000 0.000 0.827 280 D CB 0.659 41.459 40.800 0.001 0.000 1.034 280 D HN 0.264 nan 8.370 nan 0.000 0.510 281 S N -0.728 114.974 115.700 0.003 0.000 2.549 281 S HA 0.631 5.101 4.470 -0.001 0.000 0.280 281 S C -1.188 173.417 174.600 0.009 0.000 1.109 281 S CA -0.515 57.689 58.200 0.008 0.000 0.905 281 S CB 1.409 64.613 63.200 0.008 0.000 1.081 281 S HN 0.293 nan 8.310 nan 0.000 0.477 282 c N 2.075 120.686 118.600 0.017 0.000 2.562 282 c HA 0.976 5.546 4.570 -0.001 0.000 0.332 282 c C 0.205 174.318 174.090 0.039 0.000 1.201 282 c CA -0.439 55.905 56.329 0.024 0.000 1.803 282 c CB 1.414 43.940 42.510 0.026 0.000 2.328 282 c HN 0.994 nan 8.230 nan 0.000 0.500 283 T N -0.941 113.643 114.554 0.051 0.000 2.812 283 T HA 0.522 4.872 4.350 -0.001 0.000 0.294 283 T C -0.684 174.083 174.700 0.111 0.000 1.159 283 T CA -0.542 61.600 62.100 0.070 0.000 1.008 283 T CB 1.395 70.294 68.868 0.051 0.000 1.289 283 T HN 0.550 nan 8.240 nan 0.000 0.514 284 S N -0.789 114.997 115.700 0.143 0.000 2.525 284 S HA 0.530 4.999 4.470 -0.001 0.000 0.278 284 S C 1.494 176.196 174.600 0.170 0.000 1.234 284 S CA -0.163 58.174 58.200 0.229 0.000 1.058 284 S CB 0.481 63.842 63.200 0.269 0.000 0.983 284 S HN 0.980 nan 8.310 nan 0.000 0.495 285 G N 3.246 112.133 108.800 0.144 0.000 2.744 285 G HA2 0.095 4.055 3.960 -0.001 0.000 0.211 285 G HA3 0.095 4.055 3.960 -0.001 0.000 0.211 285 G C 0.005 174.768 174.900 -0.229 0.000 1.143 285 G CA 0.188 45.243 45.100 -0.074 0.000 0.788 285 G HN 0.577 nan 8.290 nan 0.000 0.534 286 F N 0.259 120.289 119.950 0.134 0.000 2.408 286 F HA 0.516 5.043 4.527 -0.000 0.000 0.344 286 F C 0.428 176.262 175.800 0.056 0.000 1.112 286 F CA -1.016 57.045 58.000 0.102 0.000 1.096 286 F CB 1.670 40.730 39.000 0.100 0.000 1.129 286 F HN -0.069 nan 8.300 nan 0.000 0.486 287 E N 1.350 121.646 120.200 0.159 0.000 2.248 287 E HA 0.558 4.907 4.350 -0.001 0.000 0.267 287 E C -0.522 176.089 176.600 0.018 0.000 0.877 287 E CA -0.875 55.570 56.400 0.074 0.000 0.759 287 E CB 1.799 31.519 29.700 0.033 0.000 1.182 287 E HN 0.812 nan 8.360 nan 0.000 0.418 288 G N 2.899 111.697 108.800 -0.004 0.000 2.353 288 G HA2 0.505 4.465 3.960 -0.001 0.000 0.284 288 G HA3 0.505 4.465 3.960 -0.001 0.000 0.284 288 G C -0.669 174.187 174.900 -0.073 0.000 1.172 288 G CA -0.285 44.780 45.100 -0.059 0.000 0.854 288 G HN 0.385 nan 8.290 nan 0.000 0.485 289 M N 2.489 122.018 119.600 -0.118 0.000 2.387 289 M HA 0.240 4.719 4.480 -0.001 0.000 0.215 289 M C -2.044 174.179 176.300 -0.128 0.000 0.973 289 M CA -0.724 54.515 55.300 -0.102 0.000 0.924 289 M CB 1.694 34.239 32.600 -0.092 0.000 2.471 289 M HN 0.327 nan 8.290 nan 0.000 0.445 290 D N 3.764 124.107 120.400 -0.095 0.000 2.325 290 D HA 0.381 5.021 4.640 -0.001 0.000 0.251 290 D C -0.500 175.758 176.300 -0.070 0.000 1.196 290 D CA 0.297 54.243 54.000 -0.089 0.000 0.866 290 D CB 1.216 41.980 40.800 -0.058 0.000 1.101 290 D HN 0.438 nan 8.370 nan 0.000 0.476 291 V N 5.804 125.673 119.914 -0.076 0.000 2.266 291 V HA 0.207 4.326 4.120 -0.001 0.000 0.266 291 V C -2.130 173.951 176.094 -0.022 0.000 1.036 291 V CA -1.442 60.827 62.300 -0.051 0.000 0.828 291 V CB 1.049 32.826 31.823 -0.076 0.000 1.081 291 V HN 0.370 nan 8.190 nan 0.000 0.449 292 P HA 0.266 nan 4.420 nan 0.000 0.271 292 P C -0.122 177.197 177.300 0.031 0.000 1.226 292 P CA 0.474 63.580 63.100 0.010 0.000 0.765 292 P CB 1.443 33.145 31.700 0.003 0.000 0.835 293 T N 1.195 115.776 114.554 0.045 0.000 2.907 293 T HA 0.245 4.595 4.350 -0.001 0.000 0.290 293 T C 1.527 176.250 174.700 0.039 0.000 1.066 293 T CA -0.283 61.856 62.100 0.064 0.000 1.012 293 T CB 1.134 70.072 68.868 0.116 0.000 1.184 293 T HN 0.290 nan 8.240 nan 0.000 0.522 294 S N 0.332 116.047 115.700 0.025 0.000 2.423 294 S HA -0.066 4.404 4.470 -0.001 0.000 0.231 294 S C 1.411 176.019 174.600 0.013 0.000 1.014 294 S CA 0.712 58.918 58.200 0.010 0.000 0.965 294 S CB -0.269 62.926 63.200 -0.007 0.000 0.785 294 S HN 0.615 nan 8.310 nan 0.000 0.495 295 S N 1.431 117.145 115.700 0.023 0.000 2.602 295 S HA 0.612 5.082 4.470 -0.001 0.000 0.246 295 S C 0.782 175.410 174.600 0.047 0.000 1.009 295 S CA -0.275 57.941 58.200 0.028 0.000 1.052 295 S CB -0.463 62.751 63.200 0.024 0.000 0.778 295 S HN 1.111 nan 8.310 nan 0.000 0.455 296 G N 1.176 110.004 108.800 0.046 0.000 2.612 296 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.686 296 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.686 296 G C -1.064 173.872 174.900 0.059 0.000 1.274 296 G CA -1.098 44.034 45.100 0.054 0.000 0.849 296 G HN 0.334 nan 8.290 nan 0.000 0.595 297 E N 0.058 120.292 120.200 0.057 0.000 2.180 297 E HA 0.391 4.741 4.350 -0.001 0.000 0.283 297 E C 0.551 177.178 176.600 0.046 0.000 1.061 297 E CA -0.852 55.568 56.400 0.033 0.000 0.861 297 E CB 0.298 30.007 29.700 0.015 0.000 1.056 297 E HN 0.346 nan 8.360 nan 0.000 0.407 298 L N 4.218 125.451 121.223 0.016 0.000 2.452 298 L HA 0.128 4.468 4.340 -0.001 0.000 0.267 298 L C -0.327 176.506 176.870 -0.061 0.000 1.188 298 L CA 0.327 55.187 54.840 0.033 0.000 0.821 298 L CB -0.011 42.042 42.059 -0.009 0.000 1.102 298 L HN 0.625 nan 8.230 nan 0.000 0.470 299 W N 3.502 124.799 121.300 -0.005 0.000 2.361 299 W HA 0.534 5.193 4.660 -0.000 0.000 0.314 299 W C -0.243 176.255 176.519 -0.036 0.000 1.041 299 W CA -0.128 57.221 57.345 0.006 0.000 1.241 299 W CB 0.943 30.423 29.460 0.033 0.000 1.279 299 W HN 0.218 nan 8.180 nan 0.000 0.436 300 I N 5.289 125.887 120.570 0.047 0.000 2.321 300 I HA 0.225 4.395 4.170 -0.001 0.000 0.291 300 I C -0.135 175.981 176.117 -0.002 0.000 0.998 300 I CA -0.731 60.568 61.300 -0.002 0.000 1.227 300 I CB 0.815 38.786 38.000 -0.049 0.000 1.368 300 I HN 0.104 nan 8.210 nan 0.000 0.466 301 L N 7.044 128.219 121.223 -0.080 0.000 2.314 301 L HA 0.405 4.745 4.340 -0.001 0.000 0.275 301 L C 0.935 177.752 176.870 -0.088 0.000 1.068 301 L CA -0.324 54.381 54.840 -0.225 0.000 0.894 301 L CB 0.393 42.093 42.059 -0.599 0.000 1.275 301 L HN 0.716 nan 8.230 nan 0.000 0.432 302 G N 0.829 109.616 108.800 -0.022 0.000 2.494 302 G HA2 0.042 4.002 3.960 -0.001 0.000 0.270 302 G HA3 0.042 4.002 3.960 -0.001 0.000 0.270 302 G C 0.481 175.412 174.900 0.052 0.000 1.423 302 G CA -0.270 44.843 45.100 0.021 0.000 1.055 302 G HN 0.514 nan 8.290 nan 0.000 0.536 303 D N -0.974 119.448 120.400 0.036 0.000 2.178 303 D HA -0.126 4.513 4.640 -0.001 0.000 0.201 303 D C 2.681 178.996 176.300 0.026 0.000 0.980 303 D CA 0.578 54.582 54.000 0.007 0.000 0.842 303 D CB -0.372 40.463 40.800 0.060 0.000 0.948 303 D HN 0.052 nan 8.370 nan 0.000 0.472 304 V N 0.699 120.638 119.914 0.041 0.000 2.380 304 V HA -0.265 3.855 4.120 -0.001 0.000 0.251 304 V C 2.043 178.183 176.094 0.078 0.000 1.063 304 V CA 1.516 63.835 62.300 0.031 0.000 1.055 304 V CB -0.466 31.342 31.823 -0.025 0.000 0.657 304 V HN 0.132 nan 8.190 nan 0.000 0.455 305 F N -0.038 119.871 119.950 -0.068 0.000 2.188 305 F HA 0.065 4.592 4.527 -0.001 0.000 0.289 305 F C 2.092 177.899 175.800 0.012 0.000 1.082 305 F CA 1.219 59.199 58.000 -0.034 0.000 1.282 305 F CB -0.140 38.772 39.000 -0.148 0.000 1.060 305 F HN 0.006 nan 8.300 nan 0.000 0.493 306 I N 0.639 121.326 120.570 0.196 0.000 2.315 306 I HA -0.326 3.844 4.170 -0.001 0.000 0.251 306 I C 2.414 178.453 176.117 -0.130 0.000 1.125 306 I CA 1.216 62.538 61.300 0.037 0.000 1.392 306 I CB -0.568 37.437 38.000 0.008 0.000 1.065 306 I HN 0.136 nan 8.210 nan 0.000 0.424 307 R N 0.386 120.797 120.500 -0.148 0.000 2.170 307 R HA -0.196 4.144 4.340 -0.001 0.000 0.242 307 R C 1.956 178.135 176.300 -0.201 0.000 1.145 307 R CA 1.181 57.174 56.100 -0.178 0.000 0.984 307 R CB -0.083 30.156 30.300 -0.101 0.000 0.869 307 R HN 0.465 nan 8.270 nan 0.000 0.455 308 Q N -1.302 118.303 119.800 -0.325 0.000 2.384 308 Q HA 0.069 4.409 4.340 -0.001 0.000 0.207 308 Q C -0.477 174.936 176.000 -0.978 0.000 0.904 308 Q CA 0.618 56.062 55.803 -0.598 0.000 0.933 308 Q CB 0.783 29.078 28.738 -0.738 0.000 1.077 308 Q HN 0.255 nan 8.270 nan 0.000 0.522 309 Y N -0.336 119.836 120.300 -0.214 0.000 2.331 309 Y HA 0.204 4.754 4.550 -0.001 0.000 0.326 309 Y C -0.739 175.111 175.900 -0.084 0.000 1.020 309 Y CA -1.949 56.050 58.100 -0.168 0.000 1.136 309 Y CB 0.693 38.943 38.460 -0.351 0.000 1.157 309 Y HN -0.047 nan 8.280 nan 0.000 0.444 310 Y N 3.215 123.513 120.300 -0.004 0.000 2.632 310 Y HA 0.280 4.830 4.550 -0.001 0.000 0.329 310 Y C -0.107 175.697 175.900 -0.160 0.000 1.174 310 Y CA 0.252 58.336 58.100 -0.027 0.000 1.469 310 Y CB 0.449 38.936 38.460 0.045 0.000 1.242 310 Y HN 0.589 nan 8.280 nan 0.000 0.540 311 T N 6.734 120.870 114.554 -0.697 0.000 2.797 311 T HA 0.572 4.921 4.350 -0.001 0.000 0.279 311 T C -0.900 173.163 174.700 -1.062 0.000 0.991 311 T CA -0.659 60.959 62.100 -0.803 0.000 0.979 311 T CB 1.179 69.659 68.868 -0.647 0.000 0.943 311 T HN 0.433 nan 8.240 nan 0.000 0.444 312 V N 3.428 122.726 119.914 -1.027 0.000 2.581 312 V HA 0.600 4.719 4.120 -0.001 0.000 0.303 312 V C -1.099 174.455 176.094 -0.900 0.000 1.041 312 V CA -0.868 60.971 62.300 -0.768 0.000 0.907 312 V CB 1.465 33.006 31.823 -0.471 0.000 0.994 312 V HN 0.832 nan 8.190 nan 0.000 0.442 313 F N 2.021 121.450 119.950 -0.869 0.000 2.513 313 F HA 0.386 4.913 4.527 -0.000 0.000 0.358 313 F C 0.010 175.333 175.800 -0.794 0.000 1.118 313 F CA -0.674 56.584 58.000 -1.237 0.000 1.037 313 F CB 1.254 38.819 39.000 -2.393 0.000 1.276 313 F HN 0.390 nan 8.300 nan 0.000 0.446 314 D N 3.039 123.378 120.400 -0.102 0.000 2.347 314 D HA 0.217 4.856 4.640 -0.001 0.000 0.235 314 D C 1.069 177.462 176.300 0.154 0.000 1.149 314 D CA -0.060 53.935 54.000 -0.009 0.000 0.850 314 D CB 1.003 41.757 40.800 -0.076 0.000 1.061 314 D HN 0.369 nan 8.370 nan 0.000 0.487 315 R N 2.745 123.314 120.500 0.114 0.000 2.161 315 R HA 0.069 4.409 4.340 -0.001 0.000 0.213 315 R C 1.700 177.991 176.300 -0.013 0.000 1.055 315 R CA 0.566 56.730 56.100 0.106 0.000 0.996 315 R CB -0.401 29.952 30.300 0.089 0.000 0.901 315 R HN 0.489 nan 8.270 nan 0.000 0.456 316 A N 2.352 125.107 122.820 -0.109 0.000 1.940 316 A HA -0.184 4.135 4.320 -0.001 0.000 0.219 316 A C 1.367 178.908 177.584 -0.072 0.000 1.176 316 A CA 1.837 53.791 52.037 -0.139 0.000 0.631 316 A CB -0.474 18.426 19.000 -0.166 0.000 0.814 316 A HN 0.649 nan 8.150 nan 0.000 0.446 317 N N -2.534 116.127 118.700 -0.066 0.000 2.240 317 N HA 0.028 4.767 4.740 -0.001 0.000 0.240 317 N C -0.810 174.709 175.510 0.015 0.000 1.277 317 N CA -0.055 52.962 53.050 -0.056 0.000 0.873 317 N CB 0.129 38.528 38.487 -0.147 0.000 1.222 317 N HN 0.248 nan 8.380 nan 0.000 0.507 318 N N 1.440 120.209 118.700 0.115 0.000 2.688 318 N HA -0.150 4.589 4.740 -0.001 0.000 0.258 318 N C -1.224 174.419 175.510 0.222 0.000 1.016 318 N CA 1.120 54.307 53.050 0.228 0.000 0.747 318 N CB -0.663 37.916 38.487 0.153 0.000 0.895 318 N HN 0.624 nan 8.380 nan 0.000 0.543 319 K N -0.022 120.533 120.400 0.259 0.000 2.469 319 K HA 0.546 4.866 4.320 -0.001 0.000 0.254 319 K C -0.491 176.329 176.600 0.367 0.000 0.939 319 K CA -0.705 55.749 56.287 0.279 0.000 0.812 319 K CB 2.671 35.276 32.500 0.176 0.000 1.301 319 K HN -0.119 nan 8.250 nan 0.000 0.433 320 V N 1.514 121.588 119.914 0.267 0.000 2.439 320 V HA 0.460 4.580 4.120 -0.001 0.000 0.282 320 V C 0.211 176.225 176.094 -0.133 0.000 1.039 320 V CA -0.424 61.850 62.300 -0.042 0.000 0.913 320 V CB 1.516 33.278 31.823 -0.101 0.000 0.983 320 V HN 0.908 nan 8.190 nan 0.000 0.460 321 G N 5.353 113.815 108.800 -0.564 0.000 2.417 321 G HA2 0.706 4.666 3.960 -0.001 0.000 0.320 321 G HA3 0.706 4.666 3.960 -0.001 0.000 0.320 321 G C -1.211 173.216 174.900 -0.789 0.000 1.204 321 G CA -0.429 43.969 45.100 -1.170 0.000 0.923 321 G HN 0.567 nan 8.290 nan 0.000 0.466 322 L N 1.316 122.205 121.223 -0.556 0.000 2.370 322 L HA 0.894 5.234 4.340 -0.001 0.000 0.266 322 L C 0.144 176.923 176.870 -0.152 0.000 1.002 322 L CA -0.825 53.843 54.840 -0.288 0.000 0.818 322 L CB 2.444 44.397 42.059 -0.176 0.000 1.325 322 L HN 0.712 nan 8.230 nan 0.000 0.418 323 A N 2.658 125.478 122.820 0.000 0.000 2.604 323 A HA 0.831 5.150 4.320 -0.001 0.000 0.295 323 A C -2.987 174.753 177.584 0.261 0.000 1.067 323 A CA -1.343 50.739 52.037 0.075 0.000 0.683 323 A CB 1.742 20.672 19.000 -0.117 0.000 1.281 323 A HN 0.361 nan 8.150 nan 0.000 0.407 324 P HA 0.331 nan 4.420 nan 0.000 0.271 324 P C 0.289 177.629 177.300 0.066 0.000 1.216 324 P CA -0.147 62.988 63.100 0.058 0.000 0.776 324 P CB 0.621 32.336 31.700 0.025 0.000 0.881 325 V N 0.678 120.583 119.914 -0.016 0.000 3.139 325 V HA 0.400 4.520 4.120 -0.001 0.000 0.307 325 V C 0.649 176.761 176.094 0.030 0.000 1.095 325 V CA -0.626 61.726 62.300 0.087 0.000 1.160 325 V CB -0.700 31.204 31.823 0.136 0.000 1.003 325 V HN 0.658 nan 8.190 nan 0.000 0.489 326 A N 0.000 122.825 122.820 0.008 0.000 2.254 326 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 326 A CA 0.000 52.001 52.037 -0.059 0.000 0.836 326 A CB 0.000 18.911 19.000 -0.148 0.000 0.831 326 A HN 0.000 nan 8.150 nan 0.000 0.486