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 1rlt_1_C DATA FIRST_RESID 3 DATA SEQUENCE VKVIVTDMDG TFLNDAKTYN QPRFMAQYQE LKKRGIKFVV ASGNQYYQLI DATA SEQUENCE SFFPELKDEI SFVAENGALV YEHGKQLFHG ELTRHESRIV IGELLKDKQL DATA SEQUENCE NFVACGLQSA YVSENAPEAF VALMAKHYHR LKPVKDYQEI DDVLFKFSLN DATA SEQUENCE LPDEQIPLVI DKLHVALDGI MKPVTSGFGF IDLIIPGLHK ANGISRLLKR DATA SEQUENCE WDLSPQNVVA IGDSGNDAEM LKMARYSFAM GNAAENIKQI ARYATDDNNH DATA SEQUENCE EGALNVIQAV LDNTYPFN 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.033 176.094 -0.102 0.000 1.182 3 V CA 0.000 62.234 62.300 -0.109 0.000 1.235 3 V CB 0.000 31.625 31.823 -0.330 0.000 1.184 4 K N 2.159 122.526 120.400 -0.056 0.000 2.558 4 K HA 0.420 4.741 4.320 0.001 0.000 0.215 4 K C -0.525 176.018 176.600 -0.094 0.000 1.298 4 K CA 0.214 56.448 56.287 -0.088 0.000 1.008 4 K CB 2.319 34.776 32.500 -0.071 0.000 1.073 4 K HN 0.417 nan 8.250 nan 0.000 0.606 5 V N 3.047 122.946 119.914 -0.026 0.000 2.569 5 V HA 0.390 4.511 4.120 0.001 0.000 0.301 5 V C -0.926 175.185 176.094 0.028 0.000 1.044 5 V CA -0.782 61.523 62.300 0.008 0.000 0.874 5 V CB 2.363 34.258 31.823 0.120 0.000 1.002 5 V HN 0.052 nan 8.190 nan 0.000 0.424 6 I N 5.343 125.919 120.570 0.010 0.000 2.382 6 I HA 0.495 4.666 4.170 0.001 0.000 0.286 6 I C -0.362 175.681 176.117 -0.124 0.000 1.002 6 I CA -0.496 60.814 61.300 0.017 0.000 1.135 6 I CB 1.870 39.938 38.000 0.113 0.000 1.288 6 I HN 0.287 nan 8.210 nan 0.000 0.448 7 V N 5.310 125.162 119.914 -0.103 0.000 2.459 7 V HA 0.563 4.683 4.120 0.001 0.000 0.295 7 V C 0.203 176.191 176.094 -0.177 0.000 1.029 7 V CA -0.403 61.765 62.300 -0.220 0.000 0.874 7 V CB 2.063 33.830 31.823 -0.093 0.000 0.985 7 V HN 0.830 nan 8.190 nan 0.000 0.438 8 T N 2.079 116.444 114.554 -0.315 0.000 2.916 8 T HA 0.476 4.826 4.350 0.001 0.000 0.292 8 T C -1.043 173.580 174.700 -0.129 0.000 1.055 8 T CA -0.481 61.534 62.100 -0.142 0.000 1.009 8 T CB 1.883 70.727 68.868 -0.040 0.000 1.118 8 T HN 0.841 nan 8.240 nan 0.000 0.497 9 D N 1.785 122.178 120.400 -0.011 0.000 2.340 9 D HA 0.414 5.055 4.640 0.001 0.000 0.251 9 D C 0.978 177.288 176.300 0.017 0.000 1.080 9 D CA -0.502 53.500 54.000 0.004 0.000 0.971 9 D CB 0.830 41.662 40.800 0.053 0.000 1.137 9 D HN 0.312 nan 8.370 nan 0.000 0.475 10 M N 0.117 119.708 119.600 -0.015 0.000 2.749 10 M HA 0.119 4.600 4.480 0.001 0.000 0.240 10 M C -0.109 176.176 176.300 -0.024 0.000 1.285 10 M CA 0.442 55.710 55.300 -0.054 0.000 1.267 10 M CB -0.741 31.737 32.600 -0.203 0.000 1.184 10 M HN 0.356 nan 8.290 nan 0.000 0.526 11 D N 1.139 121.531 120.400 -0.013 0.000 2.450 11 D HA 0.268 4.909 4.640 0.001 0.000 0.247 11 D C 1.168 177.563 176.300 0.158 0.000 1.162 11 D CA 1.172 55.207 54.000 0.058 0.000 0.879 11 D CB 0.571 41.446 40.800 0.125 0.000 1.163 11 D HN 0.690 nan 8.370 nan 0.000 0.472 12 G N 2.211 111.110 108.800 0.166 0.000 2.189 12 G HA2 -0.337 3.623 3.960 0.001 0.000 0.267 12 G HA3 -0.337 3.623 3.960 0.001 0.000 0.267 12 G C 0.931 175.915 174.900 0.140 0.000 0.975 12 G CA 1.143 46.364 45.100 0.202 0.000 0.644 12 G HN 0.565 nan 8.290 nan 0.000 0.537 13 T N -1.281 113.340 114.554 0.113 0.000 3.364 13 T HA 0.336 4.686 4.350 0.001 0.000 0.179 13 T C 1.469 176.231 174.700 0.103 0.000 0.939 13 T CA 0.593 62.761 62.100 0.114 0.000 1.094 13 T CB -0.213 68.730 68.868 0.125 0.000 1.532 13 T HN 0.174 nan 8.240 nan 0.000 0.346 14 F N 1.279 121.198 119.950 -0.052 0.000 2.293 14 F HA 0.265 4.793 4.527 0.001 0.000 0.300 14 F C 0.036 175.765 175.800 -0.119 0.000 1.086 14 F CA 0.614 58.549 58.000 -0.108 0.000 1.375 14 F CB 0.064 38.961 39.000 -0.172 0.000 1.045 14 F HN 0.017 nan 8.300 nan 0.000 0.516 15 L N 0.953 122.186 121.223 0.017 0.000 2.322 15 L HA 0.233 4.574 4.340 0.001 0.000 0.279 15 L C 0.058 176.922 176.870 -0.009 0.000 1.036 15 L CA -0.765 54.061 54.840 -0.023 0.000 0.807 15 L CB 0.921 42.922 42.059 -0.097 0.000 1.226 15 L HN 0.128 nan 8.230 nan 0.000 0.433 16 N N 0.505 119.201 118.700 -0.006 0.000 2.374 16 N HA 0.101 4.842 4.740 0.001 0.000 0.284 16 N C 0.379 175.895 175.510 0.011 0.000 1.280 16 N CA -0.369 52.681 53.050 -0.000 0.000 0.963 16 N CB 0.299 38.771 38.487 -0.026 0.000 1.141 16 N HN 0.454 nan 8.380 nan 0.000 0.565 17 D N -0.935 119.476 120.400 0.018 0.000 2.144 17 D HA -0.109 4.532 4.640 0.001 0.000 0.199 17 D C 1.234 177.535 176.300 0.001 0.000 0.984 17 D CA 1.590 55.600 54.000 0.016 0.000 0.834 17 D CB -0.509 40.312 40.800 0.036 0.000 0.955 17 D HN 0.691 nan 8.370 nan 0.000 0.465 18 A N 0.579 123.402 122.820 0.004 0.000 2.261 18 A HA -0.054 4.267 4.320 0.001 0.000 0.208 18 A C 0.507 178.107 177.584 0.026 0.000 1.223 18 A CA 0.189 52.230 52.037 0.007 0.000 0.833 18 A CB -0.146 18.852 19.000 -0.003 0.000 0.830 18 A HN -0.024 nan 8.150 nan 0.000 0.483 19 K N -0.142 120.279 120.400 0.036 0.000 3.129 19 K HA -0.144 4.176 4.320 0.001 0.000 0.273 19 K C 0.238 176.950 176.600 0.187 0.000 1.123 19 K CA 1.443 57.786 56.287 0.094 0.000 0.800 19 K CB -2.959 29.623 32.500 0.136 0.000 1.238 19 K HN 0.927 nan 8.250 nan 0.000 0.492 20 T N -2.536 112.081 114.554 0.105 0.000 2.907 20 T HA 0.817 5.167 4.350 0.001 0.000 0.290 20 T C -0.166 174.593 174.700 0.100 0.000 1.066 20 T CA -0.731 61.426 62.100 0.095 0.000 1.012 20 T CB 2.353 71.210 68.868 -0.019 0.000 1.184 20 T HN 0.284 nan 8.240 nan 0.000 0.522 21 Y N -0.996 119.261 120.300 -0.072 0.000 2.644 21 Y HA 0.647 5.198 4.550 0.001 0.000 0.338 21 Y C -0.393 175.438 175.900 -0.116 0.000 1.119 21 Y CA -1.506 56.487 58.100 -0.178 0.000 1.060 21 Y CB 1.027 39.266 38.460 -0.368 0.000 1.294 21 Y HN 0.588 nan 8.280 nan 0.000 0.472 22 N N 2.243 120.940 118.700 -0.005 0.000 2.549 22 N HA 0.024 4.764 4.740 0.001 0.000 0.267 22 N C 0.358 175.906 175.510 0.063 0.000 1.182 22 N CA 0.538 53.574 53.050 -0.023 0.000 1.019 22 N CB 0.454 38.948 38.487 0.013 0.000 1.380 22 N HN 0.902 nan 8.380 nan 0.000 0.505 23 Q N 1.816 121.513 119.800 -0.172 0.000 2.061 23 Q HA -0.128 4.212 4.340 0.001 0.000 0.204 23 Q C -0.802 175.282 176.000 0.141 0.000 0.984 23 Q CA 1.495 57.279 55.803 -0.032 0.000 0.846 23 Q CB -0.573 28.015 28.738 -0.250 0.000 0.902 23 Q HN 0.515 nan 8.270 nan 0.000 0.421 24 P HA -0.176 nan 4.420 nan 0.000 0.215 24 P C 1.091 178.435 177.300 0.074 0.000 1.157 24 P CA 1.159 64.290 63.100 0.050 0.000 0.863 24 P CB -0.100 31.608 31.700 0.013 0.000 0.787 25 R N -1.030 119.522 120.500 0.085 0.000 2.082 25 R HA -0.191 4.149 4.340 0.001 0.000 0.234 25 R C 2.220 178.598 176.300 0.129 0.000 1.136 25 R CA 1.726 57.877 56.100 0.085 0.000 0.935 25 R CB -1.177 29.170 30.300 0.079 0.000 0.842 25 R HN 0.054 nan 8.270 nan 0.000 0.430 26 F N 1.066 121.072 119.950 0.094 0.000 2.120 26 F HA -0.273 4.255 4.527 0.001 0.000 0.300 26 F C 2.142 178.014 175.800 0.121 0.000 1.095 26 F CA 1.617 59.694 58.000 0.128 0.000 1.249 26 F CB -0.190 38.981 39.000 0.285 0.000 0.995 26 F HN 0.071 nan 8.300 nan 0.000 0.480 27 M N 0.218 119.810 119.600 -0.013 0.000 2.117 27 M HA -0.146 4.335 4.480 0.001 0.000 0.262 27 M C 2.520 178.748 176.300 -0.120 0.000 1.065 27 M CA 1.672 56.904 55.300 -0.114 0.000 1.114 27 M CB -1.806 30.820 32.600 0.043 0.000 1.361 27 M HN 0.338 nan 8.290 nan 0.000 0.408 28 A N -0.406 122.371 122.820 -0.072 0.000 1.969 28 A HA -0.179 4.141 4.320 0.001 0.000 0.218 28 A C 2.064 179.575 177.584 -0.122 0.000 1.169 28 A CA 1.290 53.284 52.037 -0.071 0.000 0.635 28 A CB -0.559 18.418 19.000 -0.038 0.000 0.810 28 A HN 0.601 nan 8.150 nan 0.000 0.445 29 Q N -1.974 117.733 119.800 -0.155 0.000 2.079 29 Q HA -0.183 4.157 4.340 0.001 0.000 0.200 29 Q C 2.029 177.862 176.000 -0.278 0.000 0.974 29 Q CA 1.692 57.387 55.803 -0.180 0.000 0.840 29 Q CB -0.368 28.297 28.738 -0.122 0.000 0.898 29 Q HN 0.824 nan 8.270 nan 0.000 0.430 30 Y N 1.802 121.757 120.300 -0.576 0.000 2.165 30 Y HA -0.271 4.280 4.550 0.001 0.000 0.286 30 Y C 2.267 177.980 175.900 -0.312 0.000 1.155 30 Y CA 1.564 59.319 58.100 -0.575 0.000 1.164 30 Y CB -0.038 37.927 38.460 -0.824 0.000 0.978 30 Y HN 0.058 nan 8.280 nan 0.000 0.513 31 Q N 0.229 119.842 119.800 -0.312 0.000 2.181 31 Q HA -0.223 4.118 4.340 0.001 0.000 0.205 31 Q C 2.133 177.949 176.000 -0.306 0.000 0.980 31 Q CA 1.838 57.468 55.803 -0.287 0.000 0.862 31 Q CB -0.335 28.331 28.738 -0.120 0.000 0.905 31 Q HN 0.532 nan 8.270 nan 0.000 0.429 32 E N 0.566 120.608 120.200 -0.263 0.000 2.028 32 E HA -0.061 4.290 4.350 0.001 0.000 0.191 32 E C 2.098 178.541 176.600 -0.261 0.000 0.988 32 E CA 0.725 56.995 56.400 -0.216 0.000 0.799 32 E CB -0.299 29.299 29.700 -0.168 0.000 0.755 32 E HN 0.269 nan 8.360 nan 0.000 0.447 33 L N 0.560 121.592 121.223 -0.319 0.000 2.043 33 L HA -0.237 4.104 4.340 0.001 0.000 0.212 33 L C 2.648 179.307 176.870 -0.352 0.000 1.075 33 L CA 1.762 56.418 54.840 -0.307 0.000 0.752 33 L CB -0.552 41.333 42.059 -0.290 0.000 0.891 33 L HN 0.162 nan 8.230 nan 0.000 0.432 34 K N 0.925 121.008 120.400 -0.529 0.000 2.032 34 K HA -0.265 4.056 4.320 0.001 0.000 0.209 34 K C 2.268 178.709 176.600 -0.264 0.000 1.048 34 K CA 1.765 57.782 56.287 -0.449 0.000 0.927 34 K CB -0.079 32.075 32.500 -0.577 0.000 0.712 34 K HN 0.114 nan 8.250 nan 0.000 0.441 35 K N 0.634 120.891 120.400 -0.238 0.000 2.103 35 K HA -0.159 4.162 4.320 0.001 0.000 0.207 35 K C 1.730 178.242 176.600 -0.147 0.000 1.048 35 K CA 1.472 57.661 56.287 -0.163 0.000 0.930 35 K CB 0.032 32.445 32.500 -0.144 0.000 0.716 35 K HN 0.157 nan 8.250 nan 0.000 0.444 36 R N -0.997 119.404 120.500 -0.166 0.000 2.310 36 R HA 0.053 4.394 4.340 0.001 0.000 0.202 36 R C 1.085 177.296 176.300 -0.148 0.000 0.933 36 R CA 0.554 56.566 56.100 -0.146 0.000 1.054 36 R CB 0.352 30.561 30.300 -0.152 0.000 0.985 36 R HN 0.546 nan 8.270 nan 0.000 0.489 37 G N 1.540 110.241 108.800 -0.165 0.000 2.179 37 G HA2 -0.289 3.672 3.960 0.001 0.000 0.260 37 G HA3 -0.289 3.672 3.960 0.001 0.000 0.260 37 G C 0.297 175.082 174.900 -0.191 0.000 0.977 37 G CA -0.121 44.879 45.100 -0.167 0.000 0.641 37 G HN 0.261 nan 8.290 nan 0.000 0.533 38 I N 1.523 121.981 120.570 -0.187 0.000 2.533 38 I HA 0.195 4.365 4.170 0.001 0.000 0.284 38 I C 0.878 176.896 176.117 -0.166 0.000 1.109 38 I CA 0.215 61.409 61.300 -0.176 0.000 1.412 38 I CB 0.614 38.516 38.000 -0.163 0.000 1.396 38 I HN 0.050 nan 8.210 nan 0.000 0.543 39 K N 5.917 126.202 120.400 -0.191 0.000 2.098 39 K HA 0.443 4.764 4.320 0.001 0.000 0.261 39 K C -0.847 175.764 176.600 0.018 0.000 0.987 39 K CA -0.528 55.661 56.287 -0.164 0.000 0.916 39 K CB 1.391 33.580 32.500 -0.517 0.000 1.039 39 K HN 0.303 nan 8.250 nan 0.000 0.455 40 F N 1.877 121.783 119.950 -0.074 0.000 2.469 40 F HA 0.433 4.961 4.527 0.001 0.000 0.332 40 F C -1.055 174.643 175.800 -0.171 0.000 1.103 40 F CA -0.760 57.200 58.000 -0.068 0.000 0.979 40 F CB 1.247 40.269 39.000 0.037 0.000 1.137 40 F HN 0.125 nan 8.300 nan 0.000 0.463 41 V N 5.909 125.295 119.914 -0.880 0.000 2.760 41 V HA 0.485 4.606 4.120 0.001 0.000 0.309 41 V C -1.050 174.473 176.094 -0.951 0.000 1.077 41 V CA -0.962 60.910 62.300 -0.713 0.000 0.910 41 V CB 1.852 33.517 31.823 -0.262 0.000 1.008 41 V HN 0.546 nan 8.190 nan 0.000 0.424 42 V N 3.337 122.768 119.914 -0.806 0.000 2.357 42 V HA 0.761 4.881 4.120 0.001 0.000 0.284 42 V C 0.336 176.281 176.094 -0.249 0.000 1.018 42 V CA -0.362 61.590 62.300 -0.580 0.000 0.841 42 V CB 1.544 33.048 31.823 -0.531 0.000 0.991 42 V HN 1.016 nan 8.190 nan 0.000 0.437 43 A N 4.064 126.777 122.820 -0.177 0.000 2.277 43 A HA 0.827 5.148 4.320 0.001 0.000 0.318 43 A C -0.135 177.430 177.584 -0.032 0.000 1.339 43 A CA -0.314 51.683 52.037 -0.067 0.000 0.875 43 A CB 1.187 20.155 19.000 -0.053 0.000 1.158 43 A HN 0.788 nan 8.150 nan 0.000 0.514 44 S N 1.238 116.938 115.700 -0.000 0.000 2.579 44 S HA 0.618 5.089 4.470 0.001 0.000 0.272 44 S C 1.010 175.617 174.600 0.011 0.000 1.141 44 S CA 0.219 58.419 58.200 -0.001 0.000 0.843 44 S CB 1.378 64.562 63.200 -0.027 0.000 1.122 44 S HN 1.207 nan 8.310 nan 0.000 0.468 45 G N 1.986 110.791 108.800 0.009 0.000 2.572 45 G HA2 0.032 3.993 3.960 0.001 0.000 0.216 45 G HA3 0.032 3.993 3.960 0.001 0.000 0.216 45 G C 0.478 175.363 174.900 -0.024 0.000 1.133 45 G CA -0.018 45.096 45.100 0.023 0.000 0.791 45 G HN 0.650 nan 8.290 nan 0.000 0.538 46 N N 0.710 119.357 118.700 -0.087 0.000 2.415 46 N HA 0.061 4.802 4.740 0.001 0.000 0.248 46 N C 0.351 175.751 175.510 -0.184 0.000 1.271 46 N CA -0.040 52.878 53.050 -0.220 0.000 0.913 46 N CB 0.479 38.846 38.487 -0.199 0.000 1.129 46 N HN 0.297 nan 8.380 nan 0.000 0.444 47 Q N 0.475 120.080 119.800 -0.325 0.000 2.361 47 Q HA -0.121 4.220 4.340 0.001 0.000 0.276 47 Q C 0.702 176.657 176.000 -0.075 0.000 1.022 47 Q CA -0.028 55.740 55.803 -0.058 0.000 0.898 47 Q CB 0.394 29.149 28.738 0.029 0.000 1.246 47 Q HN 0.611 nan 8.270 nan 0.000 0.410 48 Y N 4.441 124.641 120.300 -0.166 0.000 2.128 48 Y HA -0.325 4.226 4.550 0.001 0.000 0.284 48 Y C 0.909 176.477 175.900 -0.553 0.000 1.154 48 Y CA 2.106 59.948 58.100 -0.430 0.000 1.149 48 Y CB -0.259 37.862 38.460 -0.564 0.000 0.976 48 Y HN 0.795 nan 8.280 nan 0.000 0.505 49 Y N 0.134 120.267 120.300 -0.278 0.000 2.333 49 Y HA -0.238 4.313 4.550 0.001 0.000 0.290 49 Y C 2.805 178.450 175.900 -0.426 0.000 1.144 49 Y CA 1.598 59.484 58.100 -0.357 0.000 1.228 49 Y CB -0.369 38.035 38.460 -0.095 0.000 0.985 49 Y HN 0.263 nan 8.280 nan 0.000 0.542 50 Q N 0.659 120.251 119.800 -0.347 0.000 2.137 50 Q HA -0.104 4.236 4.340 0.001 0.000 0.198 50 Q C 2.023 177.786 176.000 -0.394 0.000 0.960 50 Q CA 1.059 56.448 55.803 -0.691 0.000 0.847 50 Q CB -0.152 28.244 28.738 -0.571 0.000 0.915 50 Q HN 0.558 nan 8.270 nan 0.000 0.448 51 L N 0.970 122.024 121.223 -0.281 0.000 2.056 51 L HA -0.183 4.157 4.340 0.001 0.000 0.207 51 L C 2.409 179.267 176.870 -0.020 0.000 1.078 51 L CA 0.867 55.675 54.840 -0.053 0.000 0.749 51 L CB -0.701 41.296 42.059 -0.104 0.000 0.901 51 L HN 0.256 nan 8.230 nan 0.000 0.433 52 I N -2.192 118.071 120.570 -0.512 0.000 2.756 52 I HA -0.132 4.039 4.170 0.001 0.000 0.262 52 I C 2.494 178.542 176.117 -0.114 0.000 1.225 52 I CA 1.260 62.325 61.300 -0.391 0.000 1.472 52 I CB -1.201 36.318 38.000 -0.802 0.000 1.094 52 I HN 0.185 nan 8.210 nan 0.000 0.454 53 S N 0.529 116.121 115.700 -0.180 0.000 2.447 53 S HA -0.031 4.439 4.470 0.001 0.000 0.233 53 S C 1.598 176.030 174.600 -0.280 0.000 1.006 53 S CA 0.699 58.771 58.200 -0.214 0.000 0.957 53 S CB -1.131 61.914 63.200 -0.260 0.000 0.773 53 S HN 0.482 nan 8.310 nan 0.000 0.507 54 F N 0.390 120.251 119.950 -0.149 0.000 2.789 54 F HA 0.417 4.945 4.527 0.001 0.000 0.300 54 F C 0.149 175.578 175.800 -0.618 0.000 1.132 54 F CA -0.255 57.541 58.000 -0.340 0.000 1.404 54 F CB 0.125 38.841 39.000 -0.474 0.000 1.114 54 F HN 0.156 nan 8.300 nan 0.000 0.584 55 F N -0.775 119.313 119.950 0.230 0.000 2.576 55 F HA 0.335 4.863 4.527 0.001 0.000 0.365 55 F C -1.947 173.919 175.800 0.109 0.000 1.506 55 F CA -2.056 56.066 58.000 0.204 0.000 1.113 55 F CB 0.022 39.152 39.000 0.216 0.000 1.293 55 F HN -0.197 nan 8.300 nan 0.000 0.540 56 P HA -0.194 nan 4.420 nan 0.000 0.216 56 P C 0.877 178.238 177.300 0.101 0.000 1.150 56 P CA 1.723 64.872 63.100 0.081 0.000 0.843 56 P CB 0.246 31.960 31.700 0.024 0.000 0.787 57 E N -1.472 118.803 120.200 0.126 0.000 2.474 57 E HA 0.125 4.475 4.350 0.001 0.000 0.194 57 E C 1.393 178.052 176.600 0.099 0.000 1.041 57 E CA 0.293 56.754 56.400 0.102 0.000 0.874 57 E CB -0.018 29.736 29.700 0.089 0.000 0.914 57 E HN 0.300 nan 8.360 nan 0.000 0.498 58 L N 0.104 121.410 121.223 0.137 0.000 3.039 58 L HA 0.163 4.504 4.340 0.001 0.000 0.269 58 L C 2.007 178.926 176.870 0.082 0.000 1.169 58 L CA -0.141 54.719 54.840 0.033 0.000 0.986 58 L CB 0.215 42.196 42.059 -0.130 0.000 1.377 58 L HN -0.043 nan 8.230 nan 0.000 0.575 59 K N 1.241 121.761 120.400 0.200 0.000 2.097 59 K HA -0.278 4.043 4.320 0.001 0.000 0.214 59 K C 0.932 177.692 176.600 0.266 0.000 1.052 59 K CA 2.308 58.757 56.287 0.271 0.000 0.932 59 K CB 0.040 32.615 32.500 0.126 0.000 0.716 59 K HN 0.333 nan 8.250 nan 0.000 0.455 60 D N -0.216 120.291 120.400 0.178 0.000 2.355 60 D HA -0.044 4.596 4.640 0.001 0.000 0.218 60 D C 1.368 177.773 176.300 0.174 0.000 1.004 60 D CA 0.649 54.764 54.000 0.193 0.000 0.880 60 D CB 0.308 41.209 40.800 0.167 0.000 0.911 60 D HN 0.454 nan 8.370 nan 0.000 0.528 61 E N 0.357 120.618 120.200 0.101 0.000 2.162 61 E HA 0.069 4.420 4.350 0.001 0.000 0.193 61 E C 1.494 177.971 176.600 -0.205 0.000 0.953 61 E CA 0.041 56.488 56.400 0.079 0.000 0.849 61 E CB 0.660 30.443 29.700 0.140 0.000 0.810 61 E HN 0.318 nan 8.360 nan 0.000 0.470 62 I N -1.013 119.419 120.570 -0.230 0.000 3.432 62 I HA 0.259 4.430 4.170 0.001 0.000 0.291 62 I C 0.129 175.973 176.117 -0.455 0.000 1.127 62 I CA -0.644 60.433 61.300 -0.373 0.000 0.962 62 I CB 0.959 38.696 38.000 -0.437 0.000 1.550 62 I HN -0.267 nan 8.210 nan 0.000 0.736 63 S N 0.372 115.764 115.700 -0.512 0.000 2.536 63 S HA 0.711 5.182 4.470 0.001 0.000 0.298 63 S C -1.026 173.251 174.600 -0.538 0.000 1.083 63 S CA -0.350 57.687 58.200 -0.271 0.000 0.995 63 S CB 1.464 64.704 63.200 0.066 0.000 1.058 63 S HN 0.411 nan 8.310 nan 0.000 0.488 64 F N 0.809 120.781 119.950 0.037 0.000 2.529 64 F HA 0.477 5.004 4.527 0.001 0.000 0.320 64 F C -0.207 175.618 175.800 0.041 0.000 1.118 64 F CA -0.896 57.116 58.000 0.020 0.000 0.915 64 F CB 1.560 40.628 39.000 0.114 0.000 1.161 64 F HN 0.180 nan 8.300 nan 0.000 0.445 65 V N 3.832 123.834 119.914 0.147 0.000 2.217 65 V HA 0.589 4.710 4.120 0.001 0.000 0.264 65 V C 0.357 176.511 176.094 0.100 0.000 1.107 65 V CA -0.547 61.806 62.300 0.089 0.000 0.913 65 V CB 0.094 31.926 31.823 0.016 0.000 1.153 65 V HN 0.878 nan 8.190 nan 0.000 0.469 66 A N 2.721 125.619 122.820 0.131 0.000 2.257 66 A HA 0.685 5.006 4.320 0.001 0.000 0.289 66 A C 0.814 178.410 177.584 0.019 0.000 1.095 66 A CA -0.326 51.765 52.037 0.091 0.000 0.836 66 A CB 0.182 19.266 19.000 0.140 0.000 1.111 66 A HN 0.733 nan 8.150 nan 0.000 0.497 67 E N 0.849 121.067 120.200 0.031 0.000 2.269 67 E HA -0.234 4.116 4.350 0.001 0.000 0.223 67 E C -0.080 176.534 176.600 0.023 0.000 1.244 67 E CA 0.926 57.350 56.400 0.041 0.000 0.713 67 E CB -1.648 28.016 29.700 -0.060 0.000 1.178 67 E HN 0.774 nan 8.360 nan 0.000 0.370 68 N N -1.636 117.092 118.700 0.045 0.000 2.732 68 N HA -0.299 4.442 4.740 0.001 0.000 0.250 68 N C 0.920 176.461 175.510 0.051 0.000 1.097 68 N CA 2.397 55.484 53.050 0.062 0.000 0.812 68 N CB -1.068 37.475 38.487 0.094 0.000 1.148 68 N HN 0.840 nan 8.380 nan 0.000 0.572 69 G N -2.302 106.508 108.800 0.016 0.000 2.205 69 G HA2 -0.084 3.877 3.960 0.001 0.000 0.180 69 G HA3 -0.084 3.877 3.960 0.001 0.000 0.180 69 G C 0.788 175.689 174.900 0.002 0.000 1.004 69 G CA 0.692 45.804 45.100 0.019 0.000 0.670 69 G HN 0.801 nan 8.290 nan 0.000 0.496 70 A N -0.457 122.283 122.820 -0.134 0.000 2.167 70 A HA 0.652 4.972 4.320 0.001 0.000 0.214 70 A C 0.923 178.162 177.584 -0.576 0.000 1.151 70 A CA 1.248 53.060 52.037 -0.376 0.000 0.735 70 A CB 0.135 18.739 19.000 -0.661 0.000 0.802 70 A HN 1.053 nan 8.150 nan 0.000 0.467 71 L N 0.668 121.700 121.223 -0.320 0.000 2.528 71 L HA 0.462 4.803 4.340 0.001 0.000 0.267 71 L C -1.896 174.980 176.870 0.010 0.000 0.961 71 L CA -0.522 54.199 54.840 -0.198 0.000 0.866 71 L CB 2.124 44.079 42.059 -0.173 0.000 1.248 71 L HN -0.070 nan 8.230 nan 0.000 0.404 72 V N 4.471 124.409 119.914 0.040 0.000 2.495 72 V HA 0.479 4.599 4.120 0.001 0.000 0.298 72 V C -1.154 174.945 176.094 0.008 0.000 1.031 72 V CA -0.507 61.844 62.300 0.085 0.000 0.871 72 V CB 1.937 33.809 31.823 0.081 0.000 0.988 72 V HN 0.486 nan 8.190 nan 0.000 0.432 73 Y N 2.175 122.475 120.300 0.000 0.000 2.409 73 Y HA 0.506 5.057 4.550 0.001 0.000 0.343 73 Y C 0.184 176.143 175.900 0.099 0.000 0.973 73 Y CA -0.701 57.407 58.100 0.014 0.000 1.064 73 Y CB 2.021 40.487 38.460 0.010 0.000 1.207 73 Y HN 0.653 nan 8.280 nan 0.000 0.452 74 E N 3.612 123.936 120.200 0.206 0.000 2.155 74 E HA 0.211 4.561 4.350 0.001 0.000 0.264 74 E C -0.781 176.059 176.600 0.399 0.000 0.886 74 E CA -0.465 56.094 56.400 0.265 0.000 0.752 74 E CB 0.338 30.131 29.700 0.156 0.000 1.133 74 E HN 0.811 nan 8.360 nan 0.000 0.414 75 H N 3.103 122.342 119.070 0.282 0.000 2.527 75 H HA -0.251 4.305 4.556 0.001 0.000 0.321 75 H C 0.837 176.310 175.328 0.243 0.000 1.092 75 H CA 1.222 57.418 56.048 0.247 0.000 1.118 75 H CB -1.015 28.879 29.762 0.220 0.000 1.536 75 H HN 1.020 nan 8.280 nan 0.000 0.407 76 G N 0.117 109.139 108.800 0.370 0.000 2.199 76 G HA2 -0.313 3.648 3.960 0.001 0.000 0.254 76 G HA3 -0.313 3.648 3.960 0.001 0.000 0.254 76 G C 0.251 175.368 174.900 0.363 0.000 0.982 76 G CA 0.623 45.935 45.100 0.353 0.000 0.632 76 G HN 0.584 nan 8.290 nan 0.000 0.529 77 K N 0.755 121.332 120.400 0.294 0.000 2.376 77 K HA 0.493 4.814 4.320 0.001 0.000 0.257 77 K C 0.334 176.841 176.600 -0.156 0.000 0.939 77 K CA -0.704 55.653 56.287 0.116 0.000 0.809 77 K CB 0.996 33.545 32.500 0.083 0.000 1.121 77 K HN 0.225 nan 8.250 nan 0.000 0.425 78 Q N 4.006 123.458 119.800 -0.581 0.000 2.263 78 Q HA -0.050 4.291 4.340 0.001 0.000 0.289 78 Q C 0.095 175.842 176.000 -0.422 0.000 1.061 78 Q CA 0.082 55.240 55.803 -1.075 0.000 0.927 78 Q CB 0.720 28.877 28.738 -0.969 0.000 1.154 78 Q HN 0.696 nan 8.270 nan 0.000 0.378 79 L N 6.185 127.218 121.223 -0.316 0.000 2.388 79 L HA 0.436 4.777 4.340 0.001 0.000 0.209 79 L C -0.631 176.243 176.870 0.007 0.000 1.061 79 L CA 0.888 55.658 54.840 -0.116 0.000 0.834 79 L CB 0.554 42.560 42.059 -0.088 0.000 1.029 79 L HN 0.709 nan 8.230 nan 0.000 0.473 80 F N -0.094 119.740 119.950 -0.193 0.000 2.688 80 F HA 0.474 5.002 4.527 0.001 0.000 0.308 80 F C -1.438 174.299 175.800 -0.105 0.000 1.117 80 F CA -0.770 57.129 58.000 -0.168 0.000 0.976 80 F CB 0.726 39.624 39.000 -0.170 0.000 1.291 80 F HN 0.271 nan 8.300 nan 0.000 0.439 81 H N 2.167 120.534 119.070 -1.171 0.000 2.865 81 H HA 0.759 5.316 4.556 0.001 0.000 0.362 81 H C -0.312 174.313 175.328 -1.171 0.000 1.114 81 H CA -0.751 54.741 56.048 -0.928 0.000 1.208 81 H CB 1.306 30.879 29.762 -0.316 0.000 1.727 81 H HN 0.857 nan 8.280 nan 0.000 0.534 82 G N 0.566 108.974 108.800 -0.654 0.000 2.616 82 G HA2 0.424 4.385 3.960 0.001 0.000 0.268 82 G HA3 0.424 4.385 3.960 0.001 0.000 0.268 82 G C -0.927 174.072 174.900 0.165 0.000 1.213 82 G CA -0.583 44.359 45.100 -0.263 0.000 0.926 82 G HN 0.865 nan 8.290 nan 0.000 0.523 83 E N -0.621 119.672 120.200 0.156 0.000 2.343 83 E HA 0.281 4.632 4.350 0.001 0.000 0.288 83 E C -0.992 175.700 176.600 0.153 0.000 0.907 83 E CA -0.540 55.981 56.400 0.201 0.000 0.792 83 E CB 1.325 31.121 29.700 0.160 0.000 1.275 83 E HN 0.355 nan 8.360 nan 0.000 0.402 84 L N 2.531 123.848 121.223 0.157 0.000 2.357 84 L HA 0.411 4.751 4.340 0.001 0.000 0.273 84 L C 0.697 177.633 176.870 0.111 0.000 1.080 84 L CA -0.515 54.410 54.840 0.141 0.000 0.803 84 L CB 1.657 43.820 42.059 0.173 0.000 1.174 84 L HN 0.540 nan 8.230 nan 0.000 0.443 85 T N 1.435 116.055 114.554 0.109 0.000 2.899 85 T HA 0.132 4.483 4.350 0.001 0.000 0.295 85 T C 1.375 176.141 174.700 0.110 0.000 1.033 85 T CA -0.265 61.895 62.100 0.101 0.000 1.084 85 T CB 0.803 69.730 68.868 0.098 0.000 0.979 85 T HN 0.549 nan 8.240 nan 0.000 0.532 86 R N 0.845 121.401 120.500 0.093 0.000 2.117 86 R HA -0.162 4.178 4.340 0.001 0.000 0.243 86 R C 2.228 178.583 176.300 0.092 0.000 1.143 86 R CA 1.447 57.594 56.100 0.078 0.000 0.968 86 R CB -0.435 29.901 30.300 0.060 0.000 0.863 86 R HN 0.663 nan 8.270 nan 0.000 0.444 87 H N 1.432 120.517 119.070 0.024 0.000 2.290 87 H HA -0.129 4.427 4.556 0.001 0.000 0.298 87 H C 1.522 176.860 175.328 0.017 0.000 1.087 87 H CA 1.978 58.036 56.048 0.017 0.000 1.291 87 H CB 0.168 29.938 29.762 0.014 0.000 1.369 87 H HN 0.320 nan 8.280 nan 0.000 0.492 88 E N 0.274 120.598 120.200 0.206 0.000 2.077 88 E HA -0.139 4.212 4.350 0.001 0.000 0.193 88 E C 2.583 179.209 176.600 0.043 0.000 0.989 88 E CA 1.500 57.976 56.400 0.126 0.000 0.800 88 E CB -0.030 29.758 29.700 0.147 0.000 0.746 88 E HN 0.570 nan 8.360 nan 0.000 0.452 89 S N 1.384 117.133 115.700 0.082 0.000 2.359 89 S HA -0.204 4.267 4.470 0.001 0.000 0.224 89 S C 1.990 176.608 174.600 0.030 0.000 1.035 89 S CA 0.959 59.226 58.200 0.113 0.000 1.018 89 S CB -0.348 62.932 63.200 0.134 0.000 0.876 89 S HN 0.157 nan 8.310 nan 0.000 0.448 90 R N 0.720 121.208 120.500 -0.020 0.000 2.096 90 R HA 0.128 4.469 4.340 0.001 0.000 0.235 90 R C 2.367 178.598 176.300 -0.115 0.000 1.127 90 R CA 1.600 57.665 56.100 -0.057 0.000 0.968 90 R CB -0.596 29.657 30.300 -0.079 0.000 0.861 90 R HN 0.482 nan 8.270 nan 0.000 0.440 91 I N 0.036 120.510 120.570 -0.160 0.000 2.163 91 I HA -0.255 3.915 4.170 0.001 0.000 0.240 91 I C 2.264 178.266 176.117 -0.193 0.000 1.081 91 I CA 1.126 62.323 61.300 -0.171 0.000 1.353 91 I CB -0.273 37.625 38.000 -0.170 0.000 1.054 91 I HN -0.043 nan 8.210 nan 0.000 0.407 92 V N 1.131 120.908 119.914 -0.229 0.000 2.255 92 V HA -0.297 3.823 4.120 0.001 0.000 0.247 92 V C 2.404 178.177 176.094 -0.534 0.000 1.051 92 V CA 1.656 63.712 62.300 -0.407 0.000 1.018 92 V CB -0.488 30.998 31.823 -0.561 0.000 0.641 92 V HN 0.296 nan 8.190 nan 0.000 0.445 93 I N 0.928 121.238 120.570 -0.433 0.000 2.127 93 I HA -0.203 3.968 4.170 0.001 0.000 0.241 93 I C 2.694 178.671 176.117 -0.233 0.000 1.075 93 I CA 2.201 63.290 61.300 -0.350 0.000 1.334 93 I CB -1.868 36.109 38.000 -0.038 0.000 1.040 93 I HN 0.420 nan 8.210 nan 0.000 0.405 94 G N 0.215 108.926 108.800 -0.149 0.000 2.469 94 G HA2 -0.322 3.639 3.960 0.001 0.000 0.219 94 G HA3 -0.322 3.639 3.960 0.001 0.000 0.219 94 G C 1.618 176.441 174.900 -0.129 0.000 1.150 94 G CA 1.131 46.171 45.100 -0.100 0.000 0.763 94 G HN 0.377 nan 8.290 nan 0.000 0.561 95 E N 0.288 120.375 120.200 -0.188 0.000 2.072 95 E HA 0.017 4.368 4.350 0.001 0.000 0.191 95 E C 2.560 179.032 176.600 -0.213 0.000 0.985 95 E CA 0.581 56.873 56.400 -0.181 0.000 0.801 95 E CB -0.365 29.218 29.700 -0.195 0.000 0.750 95 E HN 0.450 nan 8.360 nan 0.000 0.452 96 L N -0.291 120.721 121.223 -0.352 0.000 2.093 96 L HA -0.115 4.225 4.340 0.001 0.000 0.208 96 L C 2.034 178.810 176.870 -0.156 0.000 1.085 96 L CA 0.337 54.931 54.840 -0.410 0.000 0.755 96 L CB -0.320 41.125 42.059 -1.024 0.000 0.904 96 L HN 0.214 nan 8.230 nan 0.000 0.435 97 L N -0.031 121.144 121.223 -0.079 0.000 2.362 97 L HA -0.144 4.196 4.340 0.001 0.000 0.219 97 L C 2.341 179.225 176.870 0.023 0.000 1.134 97 L CA 1.487 56.363 54.840 0.060 0.000 0.807 97 L CB -0.697 41.411 42.059 0.082 0.000 0.927 97 L HN 0.123 nan 8.230 nan 0.000 0.447 98 K N -0.792 119.594 120.400 -0.023 0.000 2.097 98 K HA -0.138 4.183 4.320 0.001 0.000 0.206 98 K C 0.754 177.350 176.600 -0.007 0.000 1.049 98 K CA 0.902 57.178 56.287 -0.019 0.000 0.933 98 K CB -0.039 32.438 32.500 -0.037 0.000 0.717 98 K HN 0.195 nan 8.250 nan 0.000 0.442 99 D N 1.142 121.537 120.400 -0.009 0.000 2.494 99 D HA 0.024 4.665 4.640 0.001 0.000 0.217 99 D C -0.103 176.210 176.300 0.022 0.000 1.153 99 D CA 0.058 54.058 54.000 0.000 0.000 0.954 99 D CB 0.585 41.379 40.800 -0.010 0.000 1.034 99 D HN 0.017 nan 8.370 nan 0.000 0.518 100 K N 1.629 122.041 120.400 0.020 0.000 2.585 100 K HA -0.154 4.167 4.320 0.001 0.000 0.194 100 K C 1.686 178.292 176.600 0.010 0.000 1.037 100 K CA 0.708 57.010 56.287 0.025 0.000 0.964 100 K CB 0.173 32.684 32.500 0.018 0.000 0.787 100 K HN 0.553 nan 8.250 nan 0.000 0.488 101 Q N 0.051 119.852 119.800 0.001 0.000 2.319 101 Q HA 0.152 4.493 4.340 0.001 0.000 0.209 101 Q C 0.471 176.452 176.000 -0.031 0.000 0.884 101 Q CA -0.067 55.726 55.803 -0.016 0.000 0.938 101 Q CB 0.313 29.044 28.738 -0.013 0.000 1.098 101 Q HN 0.184 nan 8.270 nan 0.000 0.517 102 L N 2.320 123.539 121.223 -0.007 0.000 2.312 102 L HA 0.396 4.736 4.340 0.001 0.000 0.281 102 L C -1.036 175.825 176.870 -0.016 0.000 1.070 102 L CA -0.461 54.378 54.840 -0.002 0.000 0.805 102 L CB 1.162 43.246 42.059 0.043 0.000 1.174 102 L HN 0.205 nan 8.230 nan 0.000 0.434 103 N N 5.255 123.852 118.700 -0.171 0.000 2.362 103 N HA 0.581 5.321 4.740 0.001 0.000 0.298 103 N C -1.048 174.372 175.510 -0.149 0.000 1.048 103 N CA -0.132 52.644 53.050 -0.457 0.000 0.858 103 N CB 2.073 39.806 38.487 -1.256 0.000 1.218 103 N HN 0.459 nan 8.380 nan 0.000 0.488 104 F N -1.517 118.447 119.950 0.024 0.000 2.686 104 F HA 0.706 5.233 4.527 0.001 0.000 0.311 104 F C -1.440 174.627 175.800 0.445 0.000 1.128 104 F CA -1.021 57.169 58.000 0.316 0.000 0.946 104 F CB 0.800 39.877 39.000 0.129 0.000 1.336 104 F HN 0.055 nan 8.300 nan 0.000 0.457 105 V N 1.611 121.867 119.914 0.571 0.000 2.628 105 V HA 0.820 4.941 4.120 0.001 0.000 0.306 105 V C -0.323 175.992 176.094 0.369 0.000 1.045 105 V CA -0.686 61.813 62.300 0.332 0.000 0.905 105 V CB 1.655 33.459 31.823 -0.032 0.000 0.997 105 V HN 1.164 nan 8.190 nan 0.000 0.436 106 A N 3.251 126.258 122.820 0.311 0.000 2.252 106 A HA 0.535 4.856 4.320 0.001 0.000 0.309 106 A C -0.206 177.307 177.584 -0.118 0.000 1.285 106 A CA -0.298 51.721 52.037 -0.029 0.000 0.900 106 A CB 0.126 19.299 19.000 0.289 0.000 1.157 106 A HN 0.878 nan 8.150 nan 0.000 0.536 107 C N 3.106 122.199 119.300 -0.345 0.000 2.303 107 C HA 0.694 5.155 4.460 0.001 0.000 0.341 107 C C 1.218 175.968 174.990 -0.399 0.000 1.244 107 C CA -0.253 58.659 59.018 -0.176 0.000 1.765 107 C CB -0.210 27.586 27.740 0.092 0.000 2.379 107 C HN 0.986 nan 8.230 nan 0.000 0.530 108 G N 1.568 110.178 108.800 -0.316 0.000 2.667 108 G HA2 0.527 4.487 3.960 0.001 0.000 0.310 108 G HA3 0.527 4.487 3.960 0.001 0.000 0.310 108 G C 0.481 175.060 174.900 -0.536 0.000 1.259 108 G CA -0.617 44.153 45.100 -0.549 0.000 1.019 108 G HN 0.703 nan 8.290 nan 0.000 0.496 109 L N -0.833 120.136 121.223 -0.424 0.000 2.044 109 L HA -0.002 4.338 4.340 0.001 0.000 0.205 109 L C 2.800 179.751 176.870 0.134 0.000 1.075 109 L CA 1.593 56.425 54.840 -0.013 0.000 0.747 109 L CB -0.043 41.938 42.059 -0.131 0.000 0.903 109 L HN 0.760 nan 8.230 nan 0.000 0.435 110 Q N -1.402 118.436 119.800 0.063 0.000 2.302 110 Q HA -0.018 4.323 4.340 0.001 0.000 0.202 110 Q C 0.390 176.385 176.000 -0.009 0.000 0.936 110 Q CA 0.515 56.361 55.803 0.072 0.000 0.886 110 Q CB 0.591 29.353 28.738 0.041 0.000 0.986 110 Q HN 0.350 nan 8.270 nan 0.000 0.487 111 S N -2.175 113.494 115.700 -0.051 0.000 2.643 111 S HA 0.673 5.144 4.470 0.001 0.000 0.266 111 S C -1.907 172.391 174.600 -0.505 0.000 1.130 111 S CA -0.376 57.657 58.200 -0.278 0.000 0.817 111 S CB 0.986 63.918 63.200 -0.447 0.000 1.107 111 S HN 0.270 nan 8.310 nan 0.000 0.471 112 A N 0.954 123.435 122.820 -0.566 0.000 2.281 112 A HA 0.917 5.238 4.320 0.001 0.000 0.329 112 A C -1.815 175.230 177.584 -0.898 0.000 1.122 112 A CA -0.394 51.333 52.037 -0.517 0.000 0.850 112 A CB 0.557 19.368 19.000 -0.314 0.000 1.207 112 A HN 0.771 nan 8.150 nan 0.000 0.495 113 Y N -1.350 118.909 120.300 -0.068 0.000 2.534 113 Y HA 0.626 5.177 4.550 0.001 0.000 0.345 113 Y C -0.231 175.700 175.900 0.052 0.000 1.031 113 Y CA -0.849 57.239 58.100 -0.021 0.000 1.022 113 Y CB 2.197 40.653 38.460 -0.007 0.000 1.292 113 Y HN 0.624 nan 8.280 nan 0.000 0.459 114 V N 1.106 121.085 119.914 0.109 0.000 2.971 114 V HA 0.560 4.681 4.120 0.001 0.000 0.309 114 V C -0.534 175.476 176.094 -0.140 0.000 1.130 114 V CA -0.690 61.665 62.300 0.092 0.000 0.964 114 V CB 2.288 34.182 31.823 0.118 0.000 1.029 114 V HN 0.843 nan 8.190 nan 0.000 0.427 115 S N 2.671 118.246 115.700 -0.208 0.000 2.552 115 S HA 0.073 4.543 4.470 0.001 0.000 0.289 115 S C 1.270 175.805 174.600 -0.108 0.000 1.304 115 S CA 0.695 58.723 58.200 -0.286 0.000 1.063 115 S CB 0.607 63.729 63.200 -0.131 0.000 0.848 115 S HN 0.982 nan 8.310 nan 0.000 0.499 116 E N 3.413 123.546 120.200 -0.113 0.000 2.409 116 E HA -0.116 4.234 4.350 0.001 0.000 0.198 116 E C 0.482 177.067 176.600 -0.026 0.000 1.024 116 E CA 0.707 57.075 56.400 -0.054 0.000 0.861 116 E CB -0.172 29.495 29.700 -0.055 0.000 0.788 116 E HN 0.563 nan 8.360 nan 0.000 0.521 117 N N 0.932 119.615 118.700 -0.029 0.000 2.230 117 N HA 0.150 4.891 4.740 0.001 0.000 0.202 117 N C -0.097 175.416 175.510 0.005 0.000 1.119 117 N CA 0.347 53.391 53.050 -0.010 0.000 0.851 117 N CB 0.820 39.298 38.487 -0.015 0.000 0.990 117 N HN 0.172 nan 8.380 nan 0.000 0.497 118 A N 2.147 124.984 122.820 0.027 0.000 2.445 118 A HA 0.352 4.672 4.320 0.001 0.000 0.242 118 A C -2.037 175.603 177.584 0.093 0.000 1.075 118 A CA -0.749 51.329 52.037 0.067 0.000 0.777 118 A CB -0.281 18.839 19.000 0.201 0.000 1.013 118 A HN -0.031 nan 8.150 nan 0.000 0.493 119 P HA 0.006 nan 4.420 nan 0.000 0.264 119 P C 0.769 178.153 177.300 0.141 0.000 1.183 119 P CA 0.117 63.274 63.100 0.095 0.000 0.763 119 P CB 0.521 32.269 31.700 0.080 0.000 0.807 120 E N 2.869 123.124 120.200 0.092 0.000 2.130 120 E HA -0.288 4.063 4.350 0.001 0.000 0.196 120 E C 1.670 178.329 176.600 0.097 0.000 0.998 120 E CA 1.559 58.007 56.400 0.080 0.000 0.806 120 E CB -0.208 29.522 29.700 0.050 0.000 0.738 120 E HN 0.531 nan 8.360 nan 0.000 0.459 121 A N 0.368 123.256 122.820 0.114 0.000 1.898 121 A HA -0.150 4.171 4.320 0.001 0.000 0.216 121 A C 1.946 179.633 177.584 0.172 0.000 1.181 121 A CA 1.114 53.223 52.037 0.121 0.000 0.620 121 A CB -0.779 18.287 19.000 0.111 0.000 0.819 121 A HN 0.488 nan 8.150 nan 0.000 0.442 122 F N 0.987 120.971 119.950 0.056 0.000 2.102 122 F HA -0.160 4.368 4.527 0.001 0.000 0.298 122 F C 2.219 178.077 175.800 0.097 0.000 1.105 122 F CA 1.942 59.987 58.000 0.075 0.000 1.239 122 F CB -0.361 38.675 39.000 0.060 0.000 0.991 122 F HN 0.030 nan 8.300 nan 0.000 0.474 123 V N 0.495 120.457 119.914 0.079 0.000 2.343 123 V HA -0.278 3.843 4.120 0.001 0.000 0.247 123 V C 2.751 178.831 176.094 -0.023 0.000 1.051 123 V CA 1.725 64.011 62.300 -0.024 0.000 1.036 123 V CB -1.738 30.115 31.823 0.050 0.000 0.654 123 V HN 0.462 nan 8.190 nan 0.000 0.451 124 A N -0.083 122.751 122.820 0.023 0.000 1.933 124 A HA -0.163 4.158 4.320 0.001 0.000 0.218 124 A C 2.155 179.773 177.584 0.055 0.000 1.175 124 A CA 2.010 54.066 52.037 0.032 0.000 0.628 124 A CB -0.479 18.545 19.000 0.039 0.000 0.814 124 A HN 0.470 nan 8.150 nan 0.000 0.444 125 L N -1.050 120.208 121.223 0.058 0.000 2.005 125 L HA -0.084 4.257 4.340 0.001 0.000 0.207 125 L C 2.265 179.254 176.870 0.198 0.000 1.072 125 L CA 1.996 56.914 54.840 0.129 0.000 0.744 125 L CB -0.471 41.653 42.059 0.108 0.000 0.895 125 L HN 0.269 nan 8.230 nan 0.000 0.433 126 M N -0.318 119.291 119.600 0.015 0.000 2.279 126 M HA -0.065 4.416 4.480 0.001 0.000 0.264 126 M C 2.319 178.773 176.300 0.257 0.000 1.062 126 M CA 1.429 56.797 55.300 0.112 0.000 1.099 126 M CB -1.570 30.889 32.600 -0.235 0.000 1.394 126 M HN 0.487 nan 8.290 nan 0.000 0.426 127 A N 0.139 123.040 122.820 0.134 0.000 2.070 127 A HA -0.152 4.168 4.320 0.001 0.000 0.220 127 A C 2.169 179.851 177.584 0.165 0.000 1.159 127 A CA 1.334 53.445 52.037 0.124 0.000 0.656 127 A CB -0.495 18.526 19.000 0.034 0.000 0.800 127 A HN 0.490 nan 8.150 nan 0.000 0.453 128 K N -1.586 118.919 120.400 0.175 0.000 2.418 128 K HA 0.005 4.325 4.320 0.001 0.000 0.195 128 K C 0.774 177.278 176.600 -0.160 0.000 1.035 128 K CA 0.957 57.280 56.287 0.060 0.000 1.003 128 K CB -0.005 32.506 32.500 0.018 0.000 0.793 128 K HN 0.681 nan 8.250 nan 0.000 0.494 129 H N -2.189 116.906 119.070 0.041 0.000 3.046 129 H HA 0.164 4.720 4.556 0.001 0.000 0.262 129 H C -0.844 174.139 175.328 -0.574 0.000 1.044 129 H CA 0.072 55.967 56.048 -0.255 0.000 1.209 129 H CB 0.618 30.172 29.762 -0.346 0.000 1.507 129 H HN -0.036 nan 8.280 nan 0.000 0.507 130 Y N -0.063 120.328 120.300 0.152 0.000 2.373 130 Y HA 0.229 4.780 4.550 0.001 0.000 0.327 130 Y C 0.344 176.346 175.900 0.169 0.000 1.036 130 Y CA -0.715 57.451 58.100 0.111 0.000 1.265 130 Y CB 0.597 39.100 38.460 0.071 0.000 1.108 130 Y HN 0.270 nan 8.280 nan 0.000 0.471 131 H N 1.260 120.373 119.070 0.071 0.000 2.547 131 H HA 0.140 4.697 4.556 0.001 0.000 0.272 131 H C 0.337 175.655 175.328 -0.018 0.000 0.989 131 H CA 0.404 56.456 56.048 0.006 0.000 1.214 131 H CB 0.583 30.325 29.762 -0.034 0.000 1.389 131 H HN 0.325 nan 8.280 nan 0.000 0.577 132 R N 1.461 122.033 120.500 0.121 0.000 2.396 132 R HA 0.222 4.562 4.340 0.001 0.000 0.292 132 R C -1.595 174.660 176.300 -0.076 0.000 1.240 132 R CA -0.512 55.563 56.100 -0.042 0.000 1.270 132 R CB 0.884 31.091 30.300 -0.155 0.000 1.108 132 R HN -0.021 nan 8.270 nan 0.000 0.573 133 L N 2.867 124.041 121.223 -0.082 0.000 2.377 133 L HA 0.383 4.724 4.340 0.001 0.000 0.270 133 L C -0.977 175.814 176.870 -0.131 0.000 0.991 133 L CA -0.406 54.362 54.840 -0.121 0.000 0.851 133 L CB 1.240 43.283 42.059 -0.027 0.000 1.218 133 L HN 0.259 nan 8.230 nan 0.000 0.420 134 K N 6.413 126.693 120.400 -0.199 0.000 2.265 134 K HA 0.616 4.937 4.320 0.001 0.000 0.267 134 K C -2.554 174.044 176.600 -0.004 0.000 0.994 134 K CA -1.827 54.407 56.287 -0.087 0.000 0.860 134 K CB 1.419 33.883 32.500 -0.060 0.000 1.099 134 K HN 0.293 nan 8.250 nan 0.000 0.448 135 P HA -0.044 nan 4.420 nan 0.000 0.268 135 P C -1.091 176.187 177.300 -0.035 0.000 1.204 135 P CA -0.430 62.653 63.100 -0.029 0.000 0.768 135 P CB 0.883 32.566 31.700 -0.029 0.000 0.842 136 V N 0.547 120.393 119.914 -0.114 0.000 3.040 136 V HA 0.462 4.583 4.120 0.001 0.000 0.312 136 V C 0.746 176.720 176.094 -0.200 0.000 1.115 136 V CA -0.666 61.545 62.300 -0.148 0.000 0.998 136 V CB 2.521 34.227 31.823 -0.195 0.000 1.042 136 V HN 0.316 nan 8.190 nan 0.000 0.433 137 K N 0.429 120.741 120.400 -0.146 0.000 2.099 137 K HA 0.166 4.487 4.320 0.001 0.000 0.203 137 K C -0.138 176.384 176.600 -0.129 0.000 1.047 137 K CA 1.348 57.565 56.287 -0.116 0.000 0.963 137 K CB 0.130 32.589 32.500 -0.068 0.000 0.759 137 K HN 0.889 nan 8.250 nan 0.000 0.451 138 D N -1.014 119.313 120.400 -0.122 0.000 2.620 138 D HA 0.124 4.764 4.640 0.001 0.000 0.252 138 D C 0.090 176.366 176.300 -0.039 0.000 1.207 138 D CA -0.553 53.413 54.000 -0.056 0.000 0.884 138 D CB 0.696 41.492 40.800 -0.006 0.000 1.262 138 D HN -0.015 nan 8.370 nan 0.000 0.552 139 Y N 1.447 121.767 120.300 0.035 0.000 2.298 139 Y HA -0.177 4.374 4.550 0.001 0.000 0.287 139 Y C 2.002 177.925 175.900 0.039 0.000 1.164 139 Y CA 0.921 59.062 58.100 0.068 0.000 1.229 139 Y CB 0.172 38.759 38.460 0.213 0.000 0.977 139 Y HN 0.477 nan 8.280 nan 0.000 0.538 140 Q N -0.258 119.652 119.800 0.182 0.000 2.444 140 Q HA -0.092 4.249 4.340 0.001 0.000 0.206 140 Q C 0.962 176.979 176.000 0.028 0.000 0.948 140 Q CA 0.736 56.596 55.803 0.095 0.000 0.946 140 Q CB 0.278 29.061 28.738 0.074 0.000 1.027 140 Q HN 0.441 nan 8.270 nan 0.000 0.513 141 E N -0.149 120.049 120.200 -0.004 0.000 2.538 141 E HA 0.119 4.470 4.350 0.001 0.000 0.207 141 E C -0.136 176.403 176.600 -0.102 0.000 1.002 141 E CA -0.178 56.196 56.400 -0.044 0.000 0.952 141 E CB 0.506 30.180 29.700 -0.043 0.000 1.031 141 E HN 0.075 nan 8.360 nan 0.000 0.476 142 I N 1.942 122.420 120.570 -0.154 0.000 2.668 142 I HA -0.031 4.140 4.170 0.001 0.000 0.285 142 I C 0.267 176.244 176.117 -0.234 0.000 1.168 142 I CA 0.308 61.413 61.300 -0.324 0.000 1.424 142 I CB 0.185 37.863 38.000 -0.537 0.000 1.377 142 I HN 0.012 nan 8.210 nan 0.000 0.560 143 D N 5.813 126.087 120.400 -0.209 0.000 2.499 143 D HA 0.388 5.029 4.640 0.001 0.000 0.225 143 D C -0.725 175.512 176.300 -0.105 0.000 1.124 143 D CA 0.019 53.949 54.000 -0.117 0.000 0.938 143 D CB 0.235 40.994 40.800 -0.070 0.000 1.014 143 D HN 0.530 nan 8.370 nan 0.000 0.517 144 D N 1.180 121.512 120.400 -0.114 0.000 2.798 144 D HA 0.104 4.745 4.640 0.001 0.000 0.265 144 D C -1.386 174.853 176.300 -0.103 0.000 1.223 144 D CA -0.583 53.370 54.000 -0.078 0.000 0.743 144 D CB 1.256 42.048 40.800 -0.014 0.000 1.276 144 D HN -0.007 nan 8.370 nan 0.000 0.421 145 V N 2.094 121.938 119.914 -0.117 0.000 2.488 145 V HA 0.365 4.485 4.120 0.001 0.000 0.277 145 V C 0.281 176.200 176.094 -0.292 0.000 1.046 145 V CA -0.167 62.053 62.300 -0.134 0.000 0.986 145 V CB 0.643 32.403 31.823 -0.105 0.000 0.989 145 V HN 0.355 nan 8.190 nan 0.000 0.475 146 L N 5.745 126.831 121.223 -0.230 0.000 2.331 146 L HA 0.554 4.895 4.340 0.001 0.000 0.275 146 L C 0.114 176.861 176.870 -0.206 0.000 1.022 146 L CA -0.362 54.264 54.840 -0.356 0.000 0.812 146 L CB 1.458 43.400 42.059 -0.194 0.000 1.257 146 L HN 0.818 nan 8.230 nan 0.000 0.435 147 F N -0.460 119.471 119.950 -0.031 0.000 3.022 147 F HA 0.533 5.060 4.527 0.001 0.000 0.351 147 F C -0.336 175.481 175.800 0.029 0.000 1.170 147 F CA -0.943 57.072 58.000 0.025 0.000 1.066 147 F CB -0.262 38.762 39.000 0.040 0.000 1.297 147 F HN 0.290 nan 8.300 nan 0.000 0.519 148 K N 0.145 120.686 120.400 0.235 0.000 2.642 148 K HA 0.597 4.918 4.320 0.001 0.000 0.290 148 K C -2.346 174.146 176.600 -0.181 0.000 1.006 148 K CA -0.413 56.002 56.287 0.213 0.000 0.869 148 K CB 2.134 34.854 32.500 0.367 0.000 1.499 148 K HN -0.043 nan 8.250 nan 0.000 0.403 149 F N -0.118 119.945 119.950 0.187 0.000 2.613 149 F HA 0.498 5.026 4.527 0.001 0.000 0.310 149 F C -0.503 175.413 175.800 0.194 0.000 1.085 149 F CA -0.544 57.552 58.000 0.159 0.000 0.945 149 F CB 2.673 41.704 39.000 0.051 0.000 1.298 149 F HN 0.258 nan 8.300 nan 0.000 0.455 150 S N 2.107 118.059 115.700 0.419 0.000 2.547 150 S HA 0.799 5.269 4.470 0.001 0.000 0.281 150 S C -1.041 173.837 174.600 0.462 0.000 1.118 150 S CA -0.672 57.766 58.200 0.397 0.000 0.947 150 S CB 1.569 65.001 63.200 0.386 0.000 1.053 150 S HN 0.426 nan 8.310 nan 0.000 0.482 151 L N 1.909 123.375 121.223 0.406 0.000 2.271 151 L HA 0.593 4.933 4.340 0.001 0.000 0.265 151 L C 1.158 178.247 176.870 0.366 0.000 1.013 151 L CA -0.852 54.215 54.840 0.379 0.000 0.820 151 L CB 0.948 43.143 42.059 0.226 0.000 1.352 151 L HN 0.517 nan 8.230 nan 0.000 0.443 152 N N -0.031 118.827 118.700 0.264 0.000 2.278 152 N HA 0.117 4.858 4.740 0.001 0.000 0.181 152 N C 0.427 175.977 175.510 0.066 0.000 1.023 152 N CA 0.233 53.401 53.050 0.197 0.000 0.862 152 N CB -0.008 38.497 38.487 0.031 0.000 1.003 152 N HN 0.347 nan 8.380 nan 0.000 0.431 153 L N 2.203 123.456 121.223 0.050 0.000 2.931 153 L HA -0.138 4.203 4.340 0.001 0.000 0.321 153 L C -1.851 175.023 176.870 0.007 0.000 1.210 153 L CA -0.467 54.388 54.840 0.024 0.000 0.856 153 L CB -0.380 41.698 42.059 0.032 0.000 1.164 153 L HN 0.145 nan 8.230 nan 0.000 0.527 154 P HA -0.044 nan 4.420 nan 0.000 0.267 154 P C 0.125 177.426 177.300 0.001 0.000 1.200 154 P CA -0.015 63.084 63.100 -0.000 0.000 0.772 154 P CB 0.447 32.150 31.700 0.005 0.000 0.855 155 D N 1.547 121.946 120.400 -0.002 0.000 2.403 155 D HA -0.125 4.515 4.640 0.001 0.000 0.227 155 D C 1.155 177.457 176.300 0.003 0.000 0.995 155 D CA 1.162 55.162 54.000 -0.001 0.000 0.928 155 D CB 0.037 40.834 40.800 -0.005 0.000 0.887 155 D HN 0.567 nan 8.370 nan 0.000 0.529 156 E N -0.251 119.952 120.200 0.005 0.000 2.290 156 E HA 0.047 4.398 4.350 0.001 0.000 0.197 156 E C 1.565 178.169 176.600 0.006 0.000 0.948 156 E CA 0.124 56.527 56.400 0.006 0.000 0.895 156 E CB 0.136 29.840 29.700 0.006 0.000 0.865 156 E HN 0.193 nan 8.360 nan 0.000 0.486 157 Q N 0.424 120.228 119.800 0.008 0.000 2.392 157 Q HA 0.135 4.475 4.340 0.001 0.000 0.203 157 Q C 1.938 177.946 176.000 0.013 0.000 0.917 157 Q CA -0.017 55.791 55.803 0.009 0.000 0.939 157 Q CB 0.356 29.099 28.738 0.007 0.000 1.063 157 Q HN 0.282 nan 8.270 nan 0.000 0.516 158 I N 1.338 121.918 120.570 0.017 0.000 2.151 158 I HA -0.271 3.900 4.170 0.001 0.000 0.243 158 I C -0.894 175.238 176.117 0.025 0.000 1.080 158 I CA 1.344 62.659 61.300 0.026 0.000 1.339 158 I CB -1.027 36.989 38.000 0.027 0.000 1.039 158 I HN 0.154 nan 8.210 nan 0.000 0.409 159 P HA -0.190 nan 4.420 nan 0.000 0.208 159 P C 1.876 179.185 177.300 0.015 0.000 1.189 159 P CA 1.645 64.754 63.100 0.015 0.000 0.931 159 P CB -0.124 31.581 31.700 0.008 0.000 0.783 160 L N -1.490 119.738 121.223 0.009 0.000 2.263 160 L HA -0.138 4.202 4.340 0.001 0.000 0.216 160 L C 1.898 178.775 176.870 0.011 0.000 1.111 160 L CA 1.091 55.935 54.840 0.007 0.000 0.773 160 L CB -1.117 40.944 42.059 0.003 0.000 0.906 160 L HN -0.119 nan 8.230 nan 0.000 0.439 161 V N -0.612 119.312 119.914 0.016 0.000 3.649 161 V HA 0.007 4.128 4.120 0.001 0.000 0.275 161 V C 1.811 177.922 176.094 0.029 0.000 1.281 161 V CA 0.758 63.068 62.300 0.017 0.000 1.143 161 V CB 0.359 32.193 31.823 0.018 0.000 0.892 161 V HN 0.358 nan 8.190 nan 0.000 0.441 162 I N -0.373 120.219 120.570 0.037 0.000 3.854 162 I HA 0.042 4.212 4.170 0.001 0.000 0.312 162 I C 1.513 177.676 176.117 0.077 0.000 1.273 162 I CA 0.579 61.914 61.300 0.058 0.000 1.298 162 I CB 0.436 38.469 38.000 0.055 0.000 1.071 162 I HN 0.274 nan 8.210 nan 0.000 0.428 163 D N 0.521 120.949 120.400 0.047 0.000 2.379 163 D HA -0.003 4.637 4.640 0.001 0.000 0.218 163 D C 1.924 178.255 176.300 0.052 0.000 1.006 163 D CA 0.585 54.609 54.000 0.040 0.000 0.893 163 D CB 0.177 40.972 40.800 -0.008 0.000 1.019 163 D HN 0.158 nan 8.370 nan 0.000 0.503 164 K N 0.536 120.955 120.400 0.032 0.000 2.062 164 K HA 0.081 4.402 4.320 0.001 0.000 0.205 164 K C 2.169 178.782 176.600 0.022 0.000 1.051 164 K CA 0.467 56.766 56.287 0.019 0.000 0.941 164 K CB 0.087 32.588 32.500 0.002 0.000 0.719 164 K HN 0.088 nan 8.250 nan 0.000 0.440 165 L N 0.581 121.816 121.223 0.020 0.000 2.217 165 L HA -0.154 4.187 4.340 0.001 0.000 0.211 165 L C 2.692 179.576 176.870 0.023 0.000 1.107 165 L CA 0.803 55.640 54.840 -0.005 0.000 0.783 165 L CB -0.488 41.556 42.059 -0.024 0.000 0.919 165 L HN 0.374 nan 8.230 nan 0.000 0.442 166 H N -0.045 119.015 119.070 -0.017 0.000 2.421 166 H HA -0.118 4.439 4.556 0.001 0.000 0.298 166 H C 2.032 177.353 175.328 -0.011 0.000 1.087 166 H CA 1.769 57.813 56.048 -0.007 0.000 1.330 166 H CB 0.241 30.004 29.762 0.002 0.000 1.388 166 H HN 0.118 nan 8.280 nan 0.000 0.526 167 V N 0.988 121.027 119.914 0.208 0.000 2.323 167 V HA -0.148 3.973 4.120 0.001 0.000 0.244 167 V C 3.050 179.165 176.094 0.035 0.000 1.041 167 V CA 1.431 63.816 62.300 0.142 0.000 1.025 167 V CB -1.138 30.735 31.823 0.083 0.000 0.656 167 V HN 0.553 nan 8.190 nan 0.000 0.451 168 A N -0.159 122.660 122.820 -0.002 0.000 1.930 168 A HA -0.039 4.282 4.320 0.001 0.000 0.217 168 A C 1.956 179.501 177.584 -0.064 0.000 1.175 168 A CA 1.474 53.488 52.037 -0.039 0.000 0.627 168 A CB -0.384 18.579 19.000 -0.060 0.000 0.815 168 A HN 0.540 nan 8.150 nan 0.000 0.443 169 L N -0.068 121.103 121.223 -0.086 0.000 2.667 169 L HA 0.141 4.482 4.340 0.001 0.000 0.232 169 L C 0.216 177.009 176.870 -0.129 0.000 1.138 169 L CA -0.415 54.360 54.840 -0.108 0.000 0.921 169 L CB -0.204 41.779 42.059 -0.125 0.000 1.180 169 L HN 0.261 nan 8.230 nan 0.000 0.487 170 D N 1.663 121.975 120.400 -0.147 0.000 2.487 170 D HA 0.054 4.695 4.640 0.001 0.000 0.243 170 D C 1.241 177.489 176.300 -0.086 0.000 1.154 170 D CA 1.599 55.487 54.000 -0.187 0.000 0.876 170 D CB 1.184 41.928 40.800 -0.093 0.000 1.161 170 D HN 0.365 nan 8.370 nan 0.000 0.478 171 G N 3.106 111.860 108.800 -0.077 0.000 2.176 171 G HA2 -0.249 3.711 3.960 0.001 0.000 0.253 171 G HA3 -0.249 3.711 3.960 0.001 0.000 0.253 171 G C 0.983 175.878 174.900 -0.009 0.000 0.979 171 G CA 0.528 45.612 45.100 -0.026 0.000 0.641 171 G HN 0.579 nan 8.290 nan 0.000 0.530 172 I N -1.537 119.021 120.570 -0.020 0.000 3.878 172 I HA 0.460 4.631 4.170 0.001 0.000 0.273 172 I C 0.896 177.023 176.117 0.016 0.000 1.165 172 I CA 0.347 61.653 61.300 0.010 0.000 1.360 172 I CB 0.357 38.361 38.000 0.006 0.000 1.539 172 I HN 0.120 nan 8.210 nan 0.000 0.447 173 M N 0.829 120.419 119.600 -0.017 0.000 2.470 173 M HA 0.362 4.843 4.480 0.001 0.000 0.285 173 M C -1.137 175.142 176.300 -0.036 0.000 1.213 173 M CA -0.461 54.844 55.300 0.008 0.000 0.901 173 M CB 3.575 36.199 32.600 0.039 0.000 1.718 173 M HN -0.139 nan 8.290 nan 0.000 0.469 174 K N 2.651 123.054 120.400 0.005 0.000 2.274 174 K HA 0.597 4.917 4.320 0.001 0.000 0.262 174 K C -2.715 173.914 176.600 0.049 0.000 0.961 174 K CA -1.615 54.669 56.287 -0.005 0.000 0.833 174 K CB 1.740 34.255 32.500 0.024 0.000 1.102 174 K HN 0.142 nan 8.250 nan 0.000 0.436 175 P HA 0.051 nan 4.420 nan 0.000 0.271 175 P C -1.169 176.190 177.300 0.099 0.000 1.220 175 P CA -0.346 62.802 63.100 0.080 0.000 0.768 175 P CB 1.014 32.761 31.700 0.079 0.000 0.848 176 V N 2.876 122.857 119.914 0.112 0.000 3.141 176 V HA 0.507 4.628 4.120 0.001 0.000 0.312 176 V C -0.028 176.139 176.094 0.120 0.000 1.157 176 V CA -0.477 61.889 62.300 0.110 0.000 1.041 176 V CB 2.631 34.524 31.823 0.116 0.000 1.071 176 V HN 0.309 nan 8.190 nan 0.000 0.441 177 T N 0.812 115.430 114.554 0.107 0.000 2.842 177 T HA 0.202 4.553 4.350 0.001 0.000 0.308 177 T C 0.871 175.647 174.700 0.127 0.000 1.041 177 T CA 0.135 62.305 62.100 0.117 0.000 0.964 177 T CB 1.372 70.286 68.868 0.076 0.000 0.972 177 T HN 0.739 nan 8.240 nan 0.000 0.460 178 S N 2.980 118.794 115.700 0.190 0.000 2.383 178 S HA 0.112 4.583 4.470 0.001 0.000 0.227 178 S C 1.827 176.531 174.600 0.173 0.000 1.026 178 S CA 1.826 60.132 58.200 0.177 0.000 0.981 178 S CB -0.123 63.162 63.200 0.141 0.000 0.818 178 S HN 1.087 nan 8.310 nan 0.000 0.472 179 G N -0.997 107.898 108.800 0.160 0.000 2.813 179 G HA2 -0.092 3.868 3.960 0.001 0.000 0.194 179 G HA3 -0.092 3.868 3.960 0.001 0.000 0.194 179 G C 0.396 174.995 174.900 -0.502 0.000 1.010 179 G CA -0.111 44.886 45.100 -0.172 0.000 0.771 179 G HN 0.459 nan 8.290 nan 0.000 0.485 180 F N 1.668 121.840 119.950 0.369 0.000 2.708 180 F HA 0.510 5.038 4.527 0.001 0.000 0.300 180 F C 1.703 177.423 175.800 -0.134 0.000 1.118 180 F CA 0.690 58.795 58.000 0.175 0.000 1.307 180 F CB 1.384 40.605 39.000 0.370 0.000 0.986 180 F HN 0.639 nan 8.300 nan 0.000 0.522 181 G N -0.375 108.418 108.800 -0.012 0.000 2.163 181 G HA2 -0.259 3.702 3.960 0.001 0.000 0.213 181 G HA3 -0.259 3.702 3.960 0.001 0.000 0.213 181 G C 0.002 174.835 174.900 -0.112 0.000 0.991 181 G CA -0.743 44.303 45.100 -0.089 0.000 0.653 181 G HN 0.176 nan 8.290 nan 0.000 0.518 182 F N 0.599 120.630 119.950 0.136 0.000 2.396 182 F HA 0.694 5.222 4.527 0.001 0.000 0.343 182 F C 0.982 176.854 175.800 0.121 0.000 1.104 182 F CA -0.565 57.517 58.000 0.138 0.000 1.161 182 F CB 1.135 40.211 39.000 0.127 0.000 1.146 182 F HN -0.080 nan 8.300 nan 0.000 0.522 183 I N 3.154 123.917 120.570 0.322 0.000 2.439 183 I HA 0.215 4.385 4.170 0.001 0.000 0.283 183 I C -1.221 175.046 176.117 0.250 0.000 1.023 183 I CA -0.631 60.806 61.300 0.228 0.000 1.100 183 I CB 1.502 39.598 38.000 0.160 0.000 1.238 183 I HN 0.490 nan 8.210 nan 0.000 0.445 184 D N 6.879 127.413 120.400 0.223 0.000 2.168 184 D HA 0.497 5.137 4.640 0.001 0.000 0.246 184 D C -0.538 175.879 176.300 0.194 0.000 1.050 184 D CA -0.089 54.048 54.000 0.229 0.000 0.857 184 D CB 1.995 42.922 40.800 0.212 0.000 1.169 184 D HN 0.277 nan 8.370 nan 0.000 0.453 185 L N 3.955 125.313 121.223 0.226 0.000 2.276 185 L HA 0.492 4.833 4.340 0.001 0.000 0.286 185 L C 0.007 177.015 176.870 0.231 0.000 1.024 185 L CA -0.739 54.215 54.840 0.189 0.000 0.826 185 L CB 0.298 42.451 42.059 0.157 0.000 1.211 185 L HN 0.314 nan 8.230 nan 0.000 0.422 186 I N -0.047 120.627 120.570 0.173 0.000 2.797 186 I HA 0.550 4.721 4.170 0.001 0.000 0.307 186 I C -0.334 175.865 176.117 0.136 0.000 1.033 186 I CA -1.124 60.278 61.300 0.169 0.000 1.071 186 I CB 1.865 39.951 38.000 0.143 0.000 1.255 186 I HN 0.182 nan 8.210 nan 0.000 0.445 187 I N 4.195 124.846 120.570 0.134 0.000 2.556 187 I HA 0.245 4.415 4.170 0.001 0.000 0.284 187 I C -2.084 174.074 176.117 0.069 0.000 1.114 187 I CA -1.830 59.533 61.300 0.105 0.000 1.418 187 I CB -0.409 37.661 38.000 0.116 0.000 1.394 187 I HN 0.436 nan 8.210 nan 0.000 0.552 188 P HA 0.050 nan 4.420 nan 0.000 0.260 188 P C 0.880 178.186 177.300 0.011 0.000 1.172 188 P CA 1.018 64.143 63.100 0.042 0.000 0.760 188 P CB 0.361 32.080 31.700 0.030 0.000 0.773 189 G N 2.840 111.640 108.800 0.000 0.000 2.205 189 G HA2 -0.278 3.683 3.960 0.001 0.000 0.261 189 G HA3 -0.278 3.683 3.960 0.001 0.000 0.261 189 G C 0.386 175.035 174.900 -0.417 0.000 0.980 189 G CA -0.222 44.772 45.100 -0.176 0.000 0.632 189 G HN 0.522 nan 8.290 nan 0.000 0.533 190 L N 2.594 123.704 121.223 -0.188 0.000 2.998 190 L HA 0.325 4.665 4.340 0.001 0.000 0.234 190 L C 1.259 178.071 176.870 -0.096 0.000 1.350 190 L CA -0.462 54.298 54.840 -0.133 0.000 1.202 190 L CB -0.806 41.265 42.059 0.020 0.000 1.583 190 L HN 0.566 nan 8.230 nan 0.000 0.456 191 H N -3.116 115.972 119.070 0.030 0.000 2.530 191 H HA 0.341 4.897 4.556 0.001 0.000 0.342 191 H C 0.840 176.176 175.328 0.013 0.000 1.312 191 H CA -1.055 55.010 56.048 0.028 0.000 1.376 191 H CB 0.606 30.385 29.762 0.028 0.000 1.692 191 H HN -0.136 nan 8.280 nan 0.000 0.622 192 K N -0.016 120.527 120.400 0.238 0.000 2.044 192 K HA -0.220 4.101 4.320 0.001 0.000 0.210 192 K C 2.264 178.957 176.600 0.154 0.000 1.049 192 K CA 1.680 58.048 56.287 0.136 0.000 0.927 192 K CB -0.447 32.103 32.500 0.084 0.000 0.713 192 K HN 0.660 nan 8.250 nan 0.000 0.443 193 A N 2.219 125.199 122.820 0.267 0.000 1.917 193 A HA -0.267 4.054 4.320 0.001 0.000 0.219 193 A C 2.052 179.731 177.584 0.158 0.000 1.182 193 A CA 1.907 54.063 52.037 0.197 0.000 0.633 193 A CB -0.802 18.286 19.000 0.146 0.000 0.819 193 A HN 0.427 nan 8.150 nan 0.000 0.448 194 N N -0.095 118.697 118.700 0.153 0.000 2.058 194 N HA -0.145 4.596 4.740 0.001 0.000 0.191 194 N C 1.996 177.435 175.510 -0.119 0.000 1.037 194 N CA 1.834 54.819 53.050 -0.108 0.000 0.848 194 N CB -0.508 37.758 38.487 -0.369 0.000 1.021 194 N HN 0.368 nan 8.380 nan 0.000 0.422 195 G N 1.807 110.561 108.800 -0.076 0.000 2.476 195 G HA2 -0.209 3.751 3.960 0.001 0.000 0.218 195 G HA3 -0.209 3.751 3.960 0.001 0.000 0.218 195 G C 1.775 176.618 174.900 -0.094 0.000 1.164 195 G CA 0.908 45.963 45.100 -0.076 0.000 0.768 195 G HN 0.368 nan 8.290 nan 0.000 0.560 196 I N 0.979 121.519 120.570 -0.050 0.000 2.264 196 I HA -0.204 3.966 4.170 0.001 0.000 0.248 196 I C 3.015 179.079 176.117 -0.088 0.000 1.111 196 I CA 1.194 62.461 61.300 -0.055 0.000 1.382 196 I CB -0.253 37.747 38.000 0.001 0.000 1.060 196 I HN 0.100 nan 8.210 nan 0.000 0.418 197 S N 0.444 116.097 115.700 -0.078 0.000 2.370 197 S HA -0.178 4.292 4.470 0.001 0.000 0.226 197 S C 2.044 176.549 174.600 -0.158 0.000 1.033 197 S CA 1.268 59.414 58.200 -0.090 0.000 1.011 197 S CB -0.275 62.879 63.200 -0.078 0.000 0.852 197 S HN 0.391 nan 8.310 nan 0.000 0.457 198 R N 0.726 121.097 120.500 -0.215 0.000 2.091 198 R HA -0.053 4.288 4.340 0.001 0.000 0.238 198 R C 2.249 178.349 176.300 -0.334 0.000 1.136 198 R CA 1.259 57.198 56.100 -0.268 0.000 0.959 198 R CB -0.614 29.504 30.300 -0.303 0.000 0.856 198 R HN 0.370 nan 8.270 nan 0.000 0.437 199 L N 0.572 121.544 121.223 -0.419 0.000 2.017 199 L HA -0.194 4.146 4.340 0.001 0.000 0.208 199 L C 2.444 178.883 176.870 -0.718 0.000 1.073 199 L CA 1.250 55.596 54.840 -0.822 0.000 0.745 199 L CB -0.539 40.969 42.059 -0.918 0.000 0.894 199 L HN 0.205 nan 8.230 nan 0.000 0.432 200 L N -0.128 120.941 121.223 -0.257 0.000 2.079 200 L HA -0.261 4.080 4.340 0.001 0.000 0.210 200 L C 2.724 179.587 176.870 -0.012 0.000 1.081 200 L CA 1.423 56.270 54.840 0.011 0.000 0.752 200 L CB -0.560 41.525 42.059 0.044 0.000 0.896 200 L HN 0.304 nan 8.230 nan 0.000 0.433 201 K N 0.063 120.400 120.400 -0.104 0.000 1.985 201 K HA -0.172 4.149 4.320 0.001 0.000 0.210 201 K C 2.355 178.909 176.600 -0.077 0.000 1.047 201 K CA 1.141 57.380 56.287 -0.080 0.000 0.932 201 K CB 0.026 32.457 32.500 -0.115 0.000 0.716 201 K HN 0.087 nan 8.250 nan 0.000 0.439 202 R N -0.225 120.163 120.500 -0.186 0.000 2.170 202 R HA -0.162 4.179 4.340 0.001 0.000 0.242 202 R C 1.609 177.919 176.300 0.017 0.000 1.145 202 R CA 1.081 57.080 56.100 -0.167 0.000 0.984 202 R CB -0.272 29.818 30.300 -0.350 0.000 0.869 202 R HN 0.487 nan 8.270 nan 0.000 0.455 203 W N 0.751 122.047 121.300 -0.007 0.000 3.278 203 W HA 0.152 4.813 4.660 0.001 0.000 0.308 203 W C -0.191 176.324 176.519 -0.007 0.000 1.253 203 W CA -0.961 56.380 57.345 -0.006 0.000 1.759 203 W CB -0.234 29.228 29.460 0.004 0.000 1.093 203 W HN 0.124 nan 8.180 nan 0.000 0.648 204 D N 0.833 121.339 120.400 0.176 0.000 2.723 204 D HA -0.191 4.450 4.640 0.001 0.000 0.236 204 D C -0.106 176.262 176.300 0.114 0.000 1.138 204 D CA 0.977 55.041 54.000 0.106 0.000 0.676 204 D CB -1.501 39.347 40.800 0.081 0.000 1.069 204 D HN 0.184 nan 8.370 nan 0.000 0.430 205 L N -0.417 120.895 121.223 0.148 0.000 2.303 205 L HA 0.575 4.915 4.340 0.001 0.000 0.266 205 L C 0.801 177.734 176.870 0.104 0.000 1.011 205 L CA -0.661 54.260 54.840 0.135 0.000 0.818 205 L CB 1.968 44.145 42.059 0.197 0.000 1.326 205 L HN 0.075 nan 8.230 nan 0.000 0.435 206 S N -0.926 114.829 115.700 0.092 0.000 2.634 206 S HA 0.533 5.004 4.470 0.001 0.000 0.296 206 S C -2.417 172.235 174.600 0.086 0.000 1.104 206 S CA -1.407 56.837 58.200 0.073 0.000 0.920 206 S CB 1.977 65.210 63.200 0.054 0.000 1.111 206 S HN 0.319 nan 8.310 nan 0.000 0.493 207 P HA -0.123 nan 4.420 nan 0.000 0.219 207 P C 1.107 178.463 177.300 0.094 0.000 1.144 207 P CA 1.207 64.352 63.100 0.076 0.000 0.806 207 P CB 0.024 31.752 31.700 0.047 0.000 0.771 208 Q N -1.518 118.333 119.800 0.086 0.000 2.488 208 Q HA 0.013 4.354 4.340 0.001 0.000 0.211 208 Q C 0.983 177.105 176.000 0.202 0.000 0.967 208 Q CA 0.849 56.714 55.803 0.103 0.000 0.926 208 Q CB -0.467 28.314 28.738 0.072 0.000 0.992 208 Q HN 0.478 nan 8.270 nan 0.000 0.506 209 N N -0.117 118.691 118.700 0.179 0.000 2.236 209 N HA 0.058 4.799 4.740 0.001 0.000 0.196 209 N C -0.113 175.514 175.510 0.196 0.000 1.114 209 N CA 0.088 53.245 53.050 0.179 0.000 0.859 209 N CB 1.415 39.969 38.487 0.111 0.000 0.982 209 N HN -0.037 nan 8.380 nan 0.000 0.493 210 V N 1.656 121.708 119.914 0.230 0.000 2.509 210 V HA 0.293 4.414 4.120 0.001 0.000 0.284 210 V C 0.299 176.588 176.094 0.326 0.000 1.047 210 V CA -0.588 61.845 62.300 0.222 0.000 0.952 210 V CB 2.227 34.151 31.823 0.169 0.000 0.988 210 V HN -0.219 nan 8.190 nan 0.000 0.469 211 V N 4.094 124.166 119.914 0.264 0.000 2.409 211 V HA 0.799 4.920 4.120 0.001 0.000 0.291 211 V C 0.241 176.483 176.094 0.246 0.000 1.020 211 V CA -0.310 62.198 62.300 0.347 0.000 0.848 211 V CB 1.536 33.505 31.823 0.244 0.000 0.990 211 V HN 1.033 nan 8.190 nan 0.000 0.430 212 A N 6.754 129.759 122.820 0.307 0.000 2.365 212 A HA 0.949 5.270 4.320 0.001 0.000 0.318 212 A C -1.085 176.669 177.584 0.283 0.000 1.091 212 A CA -0.550 51.614 52.037 0.213 0.000 0.763 212 A CB 1.253 20.352 19.000 0.164 0.000 1.248 212 A HN 0.584 nan 8.150 nan 0.000 0.442 213 I N 1.520 122.200 120.570 0.184 0.000 2.499 213 I HA 0.698 4.869 4.170 0.001 0.000 0.288 213 I C 0.428 176.633 176.117 0.145 0.000 1.048 213 I CA -0.238 61.183 61.300 0.201 0.000 1.062 213 I CB 1.019 39.105 38.000 0.143 0.000 1.238 213 I HN 0.848 nan 8.210 nan 0.000 0.426 214 G N 4.244 113.138 108.800 0.157 0.000 2.727 214 G HA2 0.602 4.563 3.960 0.001 0.000 0.289 214 G HA3 0.602 4.563 3.960 0.001 0.000 0.289 214 G C -0.493 174.478 174.900 0.118 0.000 1.418 214 G CA -0.250 44.920 45.100 0.117 0.000 0.818 214 G HN 0.585 nan 8.290 nan 0.000 0.486 215 D N -2.557 117.903 120.400 0.101 0.000 2.267 215 D HA 0.126 4.766 4.640 0.001 0.000 0.297 215 D C 1.005 177.346 176.300 0.068 0.000 1.087 215 D CA 1.030 55.088 54.000 0.096 0.000 0.864 215 D CB 0.610 41.481 40.800 0.118 0.000 1.557 215 D HN 0.657 nan 8.370 nan 0.000 0.523 216 S N -1.003 114.733 115.700 0.060 0.000 2.998 216 S HA 0.546 5.016 4.470 0.001 0.000 0.321 216 S C 1.551 176.170 174.600 0.033 0.000 1.171 216 S CA -0.104 58.115 58.200 0.033 0.000 0.882 216 S CB 0.863 64.067 63.200 0.007 0.000 1.301 216 S HN 0.064 nan 8.310 nan 0.000 0.629 217 G N 2.637 111.451 108.800 0.023 0.000 2.766 217 G HA2 -0.394 3.567 3.960 0.001 0.000 0.222 217 G HA3 -0.394 3.567 3.960 0.001 0.000 0.222 217 G C 1.013 175.933 174.900 0.033 0.000 1.225 217 G CA 1.715 46.831 45.100 0.027 0.000 0.784 217 G HN 1.057 nan 8.290 nan 0.000 0.631 218 N N 1.061 119.791 118.700 0.050 0.000 2.680 218 N HA -0.005 4.736 4.740 0.001 0.000 0.197 218 N C 0.450 175.985 175.510 0.042 0.000 1.288 218 N CA 1.236 54.319 53.050 0.055 0.000 0.924 218 N CB -0.071 38.461 38.487 0.075 0.000 1.025 218 N HN 0.313 nan 8.380 nan 0.000 0.447 219 D N -0.688 119.732 120.400 0.033 0.000 2.433 219 D HA 0.238 4.878 4.640 0.001 0.000 0.211 219 D C 1.451 177.758 176.300 0.012 0.000 1.114 219 D CA 0.064 54.083 54.000 0.032 0.000 0.837 219 D CB 0.522 41.352 40.800 0.051 0.000 0.984 219 D HN 0.297 nan 8.370 nan 0.000 0.505 220 A N 2.300 125.115 122.820 -0.008 0.000 1.842 220 A HA -0.231 4.090 4.320 0.001 0.000 0.217 220 A C 2.047 179.596 177.584 -0.058 0.000 1.206 220 A CA 1.614 53.634 52.037 -0.028 0.000 0.630 220 A CB -0.441 18.537 19.000 -0.037 0.000 0.839 220 A HN 0.190 nan 8.150 nan 0.000 0.447 221 E N 0.060 120.183 120.200 -0.130 0.000 2.153 221 E HA -0.252 4.098 4.350 0.001 0.000 0.194 221 E C 2.038 178.587 176.600 -0.086 0.000 0.988 221 E CA 1.427 57.719 56.400 -0.180 0.000 0.811 221 E CB -0.752 28.660 29.700 -0.480 0.000 0.746 221 E HN 0.766 nan 8.360 nan 0.000 0.466 222 M N 0.868 120.443 119.600 -0.041 0.000 2.086 222 M HA -0.113 4.368 4.480 0.001 0.000 0.261 222 M C 2.273 178.593 176.300 0.033 0.000 1.067 222 M CA 1.395 56.704 55.300 0.015 0.000 1.116 222 M CB -0.050 32.570 32.600 0.033 0.000 1.348 222 M HN 0.061 nan 8.290 nan 0.000 0.407 223 L N 0.155 121.398 121.223 0.034 0.000 2.141 223 L HA -0.188 4.153 4.340 0.001 0.000 0.209 223 L C 2.633 179.521 176.870 0.029 0.000 1.094 223 L CA 1.284 56.156 54.840 0.053 0.000 0.763 223 L CB -0.728 41.364 42.059 0.054 0.000 0.908 223 L HN 0.412 nan 8.230 nan 0.000 0.437 224 K N 0.310 120.710 120.400 0.001 0.000 2.062 224 K HA -0.188 4.133 4.320 0.001 0.000 0.205 224 K C 2.268 178.866 176.600 -0.005 0.000 1.051 224 K CA 1.118 57.397 56.287 -0.013 0.000 0.941 224 K CB -0.042 32.440 32.500 -0.030 0.000 0.719 224 K HN 0.156 nan 8.250 nan 0.000 0.440 225 M N 1.221 120.823 119.600 0.004 0.000 2.117 225 M HA -0.028 4.452 4.480 0.001 0.000 0.262 225 M C 0.373 176.693 176.300 0.034 0.000 1.065 225 M CA 1.156 56.466 55.300 0.016 0.000 1.114 225 M CB -0.431 32.184 32.600 0.025 0.000 1.361 225 M HN 0.101 nan 8.290 nan 0.000 0.408 226 A N 0.915 123.770 122.820 0.057 0.000 2.477 226 A HA 0.126 4.447 4.320 0.001 0.000 0.246 226 A C 0.935 178.557 177.584 0.062 0.000 1.078 226 A CA -0.174 51.919 52.037 0.094 0.000 0.770 226 A CB 0.313 19.402 19.000 0.148 0.000 1.011 226 A HN 0.583 nan 8.150 nan 0.000 0.494 227 R N 1.462 121.991 120.500 0.048 0.000 2.075 227 R HA -0.078 4.262 4.340 0.001 0.000 0.232 227 R C -0.538 175.613 176.300 -0.250 0.000 1.126 227 R CA 1.662 57.681 56.100 -0.134 0.000 0.963 227 R CB -0.400 29.780 30.300 -0.200 0.000 0.858 227 R HN 0.710 nan 8.270 nan 0.000 0.435 228 Y N 1.279 121.670 120.300 0.153 0.000 2.944 228 Y HA 0.346 4.897 4.550 0.001 0.000 0.335 228 Y C -0.323 175.717 175.900 0.234 0.000 1.075 228 Y CA -0.766 57.412 58.100 0.130 0.000 1.240 228 Y CB 0.742 39.359 38.460 0.261 0.000 1.167 228 Y HN 0.032 nan 8.280 nan 0.000 0.555 229 S N 1.328 117.152 115.700 0.206 0.000 2.554 229 S HA 0.771 5.242 4.470 0.001 0.000 0.278 229 S C -0.934 173.695 174.600 0.048 0.000 1.242 229 S CA -0.570 57.760 58.200 0.217 0.000 1.051 229 S CB 1.079 64.348 63.200 0.114 0.000 0.986 229 S HN 0.266 nan 8.310 nan 0.000 0.502 230 F N 0.221 120.295 119.950 0.206 0.000 2.565 230 F HA 0.706 5.234 4.527 0.001 0.000 0.313 230 F C 0.190 176.075 175.800 0.143 0.000 1.091 230 F CA -0.889 57.231 58.000 0.200 0.000 0.915 230 F CB 2.116 41.231 39.000 0.191 0.000 1.208 230 F HN 0.891 nan 8.300 nan 0.000 0.453 231 A N 4.291 127.281 122.820 0.285 0.000 2.318 231 A HA 0.768 5.089 4.320 0.001 0.000 0.324 231 A C -0.336 177.367 177.584 0.197 0.000 1.170 231 A CA -0.792 51.359 52.037 0.190 0.000 0.810 231 A CB 0.684 19.754 19.000 0.116 0.000 1.198 231 A HN 0.658 nan 8.150 nan 0.000 0.484 232 M N 2.121 121.821 119.600 0.166 0.000 2.248 232 M HA 0.094 4.574 4.480 0.001 0.000 0.337 232 M C 1.679 178.052 176.300 0.122 0.000 1.121 232 M CA 0.440 55.828 55.300 0.148 0.000 1.155 232 M CB 0.155 32.834 32.600 0.131 0.000 1.514 232 M HN 0.934 nan 8.290 nan 0.000 0.452 233 G N 2.735 111.603 108.800 0.113 0.000 2.503 233 G HA2 -0.266 3.694 3.960 0.001 0.000 0.221 233 G HA3 -0.266 3.694 3.960 0.001 0.000 0.221 233 G C 0.981 175.927 174.900 0.077 0.000 1.131 233 G CA 0.966 46.117 45.100 0.085 0.000 0.756 233 G HN 0.867 nan 8.290 nan 0.000 0.572 234 N N 1.261 120.015 118.700 0.091 0.000 2.521 234 N HA 0.225 4.965 4.740 0.001 0.000 0.188 234 N C 0.992 176.550 175.510 0.079 0.000 1.146 234 N CA 0.571 53.675 53.050 0.089 0.000 0.893 234 N CB -0.056 38.498 38.487 0.113 0.000 0.975 234 N HN 0.328 nan 8.380 nan 0.000 0.451 235 A N 0.772 123.639 122.820 0.078 0.000 2.406 235 A HA 0.560 4.881 4.320 0.001 0.000 0.243 235 A C 0.879 178.489 177.584 0.042 0.000 1.082 235 A CA -0.040 52.036 52.037 0.065 0.000 0.786 235 A CB 0.115 19.160 19.000 0.075 0.000 1.029 235 A HN 0.444 nan 8.150 nan 0.000 0.495 236 A N -0.119 122.717 122.820 0.027 0.000 2.261 236 A HA 0.351 4.671 4.320 0.001 0.000 0.275 236 A C 1.215 178.808 177.584 0.015 0.000 1.246 236 A CA 0.385 52.430 52.037 0.013 0.000 0.810 236 A CB -0.093 18.907 19.000 0.000 0.000 1.168 236 A HN 0.856 nan 8.150 nan 0.000 0.506 237 E N 0.397 120.602 120.200 0.008 0.000 2.030 237 E HA -0.128 4.222 4.350 0.001 0.000 0.189 237 E C 1.799 178.400 176.600 0.002 0.000 0.974 237 E CA 1.173 57.576 56.400 0.005 0.000 0.807 237 E CB -0.578 29.122 29.700 0.001 0.000 0.771 237 E HN 0.807 nan 8.360 nan 0.000 0.451 238 N N 1.198 119.898 118.700 -0.000 0.000 2.430 238 N HA -0.167 4.574 4.740 0.001 0.000 0.186 238 N C 1.572 177.083 175.510 0.000 0.000 1.032 238 N CA 0.826 53.874 53.050 -0.003 0.000 0.893 238 N CB -0.057 38.429 38.487 -0.003 0.000 0.957 238 N HN 0.154 nan 8.380 nan 0.000 0.442 239 I N 1.029 121.604 120.570 0.008 0.000 2.628 239 I HA 0.001 4.172 4.170 0.001 0.000 0.255 239 I C 1.975 178.104 176.117 0.020 0.000 1.119 239 I CA 0.537 61.847 61.300 0.018 0.000 1.448 239 I CB -0.471 37.548 38.000 0.030 0.000 1.133 239 I HN 0.082 nan 8.210 nan 0.000 0.438 240 K N 0.478 120.889 120.400 0.019 0.000 2.362 240 K HA -0.148 4.173 4.320 0.001 0.000 0.200 240 K C 1.913 178.508 176.600 -0.008 0.000 1.046 240 K CA 0.893 57.190 56.287 0.017 0.000 0.952 240 K CB 0.109 32.620 32.500 0.018 0.000 0.753 240 K HN 0.473 nan 8.250 nan 0.000 0.466 241 Q N 0.319 120.111 119.800 -0.013 0.000 2.013 241 Q HA -0.017 4.324 4.340 0.001 0.000 0.195 241 Q C 2.087 178.065 176.000 -0.036 0.000 0.974 241 Q CA 0.517 56.303 55.803 -0.028 0.000 0.826 241 Q CB 0.034 28.759 28.738 -0.023 0.000 0.895 241 Q HN 0.132 nan 8.270 nan 0.000 0.448 242 I N 1.602 122.158 120.570 -0.024 0.000 2.113 242 I HA -0.223 3.947 4.170 0.001 0.000 0.242 242 I C 1.246 177.344 176.117 -0.032 0.000 1.064 242 I CA 0.986 62.271 61.300 -0.025 0.000 1.320 242 I CB -1.386 36.606 38.000 -0.013 0.000 1.028 242 I HN 0.122 nan 8.210 nan 0.000 0.406 243 A N 0.193 123.003 122.820 -0.016 0.000 2.466 243 A HA -0.014 4.306 4.320 0.001 0.000 0.238 243 A C 1.719 179.249 177.584 -0.090 0.000 1.074 243 A CA 0.171 52.198 52.037 -0.017 0.000 0.774 243 A CB 0.096 19.115 19.000 0.032 0.000 1.015 243 A HN 0.360 nan 8.150 nan 0.000 0.498 244 R N -0.166 120.244 120.500 -0.149 0.000 2.105 244 R HA 0.126 4.466 4.340 0.001 0.000 0.214 244 R C -0.512 175.448 176.300 -0.567 0.000 1.091 244 R CA 0.711 56.586 56.100 -0.375 0.000 1.007 244 R CB 0.021 30.040 30.300 -0.468 0.000 0.912 244 R HN 0.780 nan 8.270 nan 0.000 0.450 245 Y N -1.026 119.074 120.300 -0.333 0.000 2.650 245 Y HA 0.691 5.242 4.550 0.001 0.000 0.331 245 Y C -0.053 175.761 175.900 -0.143 0.000 1.082 245 Y CA -1.089 56.804 58.100 -0.345 0.000 1.171 245 Y CB 1.537 39.504 38.460 -0.821 0.000 1.326 245 Y HN -0.014 nan 8.280 nan 0.000 0.513 246 A N 0.019 122.977 122.820 0.230 0.000 2.527 246 A HA 0.842 5.163 4.320 0.001 0.000 0.293 246 A C -0.834 176.985 177.584 0.391 0.000 1.117 246 A CA -0.554 51.648 52.037 0.275 0.000 0.723 246 A CB 1.990 21.079 19.000 0.149 0.000 1.313 246 A HN 0.638 nan 8.150 nan 0.000 0.411 247 T N -0.751 113.988 114.554 0.308 0.000 2.816 247 T HA 0.452 4.803 4.350 0.001 0.000 0.299 247 T C -1.065 173.729 174.700 0.156 0.000 1.230 247 T CA -0.412 61.835 62.100 0.245 0.000 1.007 247 T CB 1.423 70.432 68.868 0.235 0.000 1.289 247 T HN 0.751 nan 8.240 nan 0.000 0.508 248 D N 1.282 121.753 120.400 0.118 0.000 2.335 248 D HA 0.149 4.789 4.640 0.001 0.000 0.236 248 D C -0.004 176.360 176.300 0.106 0.000 1.297 248 D CA 0.220 54.272 54.000 0.086 0.000 0.906 248 D CB 0.528 41.372 40.800 0.073 0.000 1.164 248 D HN 0.667 nan 8.370 nan 0.000 0.469 249 D N -0.547 119.916 120.400 0.105 0.000 2.384 249 D HA -0.060 4.581 4.640 0.001 0.000 0.244 249 D C 1.150 177.540 176.300 0.150 0.000 1.251 249 D CA -0.336 53.745 54.000 0.134 0.000 0.961 249 D CB 0.105 40.990 40.800 0.143 0.000 1.116 249 D HN 0.389 nan 8.370 nan 0.000 0.484 250 N N 0.431 119.206 118.700 0.125 0.000 2.453 250 N HA -0.185 4.556 4.740 0.001 0.000 0.183 250 N C 0.172 175.716 175.510 0.056 0.000 1.041 250 N CA 0.482 53.582 53.050 0.083 0.000 0.900 250 N CB -0.463 38.074 38.487 0.084 0.000 0.961 250 N HN 0.331 nan 8.380 nan 0.000 0.443 251 N N 0.025 118.785 118.700 0.100 0.000 2.398 251 N HA -0.027 4.714 4.740 0.001 0.000 0.188 251 N C -0.359 174.992 175.510 -0.265 0.000 1.122 251 N CA 0.339 53.371 53.050 -0.030 0.000 0.866 251 N CB 0.006 38.496 38.487 0.005 0.000 0.970 251 N HN 0.505 nan 8.380 nan 0.000 0.462 252 H N -0.079 118.998 119.070 0.012 0.000 2.767 252 H HA 0.219 4.776 4.556 0.001 0.000 0.235 252 H C -0.531 174.797 175.328 0.001 0.000 1.256 252 H CA -0.430 55.624 56.048 0.010 0.000 0.957 252 H CB 0.033 29.808 29.762 0.021 0.000 2.117 252 H HN 0.024 nan 8.280 nan 0.000 0.602 253 E N -0.219 119.996 120.200 0.026 0.000 2.476 253 E HA -0.238 4.113 4.350 0.001 0.000 0.251 253 E C 1.496 178.106 176.600 0.017 0.000 1.130 253 E CA 0.339 56.731 56.400 -0.014 0.000 0.736 253 E CB -1.166 28.530 29.700 -0.006 0.000 1.298 253 E HN 0.805 nan 8.360 nan 0.000 0.400 254 G N 1.038 109.866 108.800 0.047 0.000 2.491 254 G HA2 -0.233 3.727 3.960 0.001 0.000 0.218 254 G HA3 -0.233 3.727 3.960 0.001 0.000 0.218 254 G C 1.598 176.520 174.900 0.037 0.000 1.180 254 G CA 1.309 46.448 45.100 0.066 0.000 0.774 254 G HN 0.509 nan 8.290 nan 0.000 0.562 255 A N 0.701 123.534 122.820 0.021 0.000 1.865 255 A HA -0.011 4.310 4.320 0.001 0.000 0.217 255 A C 2.482 180.090 177.584 0.040 0.000 1.191 255 A CA 1.613 53.679 52.037 0.049 0.000 0.623 255 A CB -0.560 18.509 19.000 0.114 0.000 0.826 255 A HN 0.370 nan 8.150 nan 0.000 0.444 256 L N -0.302 120.912 121.223 -0.015 0.000 2.079 256 L HA -0.226 4.115 4.340 0.001 0.000 0.210 256 L C 2.247 179.137 176.870 0.034 0.000 1.081 256 L CA 1.284 56.144 54.840 0.033 0.000 0.752 256 L CB -0.813 41.245 42.059 -0.002 0.000 0.896 256 L HN 0.403 nan 8.230 nan 0.000 0.433 257 N N -0.106 118.607 118.700 0.022 0.000 2.142 257 N HA -0.127 4.613 4.740 0.001 0.000 0.186 257 N C 1.937 177.448 175.510 0.001 0.000 1.023 257 N CA 1.143 54.210 53.050 0.029 0.000 0.852 257 N CB -0.480 38.039 38.487 0.053 0.000 0.998 257 N HN 0.122 nan 8.380 nan 0.000 0.424 258 V N 2.004 121.880 119.914 -0.064 0.000 2.287 258 V HA -0.193 3.928 4.120 0.001 0.000 0.248 258 V C 2.312 178.328 176.094 -0.129 0.000 1.053 258 V CA 1.258 63.428 62.300 -0.217 0.000 1.027 258 V CB -0.457 31.066 31.823 -0.500 0.000 0.646 258 V HN 0.234 nan 8.190 nan 0.000 0.447 259 I N -0.333 120.206 120.570 -0.052 0.000 2.208 259 I HA -0.306 3.865 4.170 0.001 0.000 0.245 259 I C 2.667 178.744 176.117 -0.066 0.000 1.097 259 I CA 1.679 62.960 61.300 -0.033 0.000 1.363 259 I CB -0.344 37.711 38.000 0.090 0.000 1.051 259 I HN 0.349 nan 8.210 nan 0.000 0.413 260 Q N 1.118 120.904 119.800 -0.023 0.000 2.084 260 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 260 Q C 2.187 178.172 176.000 -0.025 0.000 0.978 260 Q CA 2.207 57.998 55.803 -0.020 0.000 0.844 260 Q CB -0.335 28.410 28.738 0.011 0.000 0.898 260 Q HN 0.505 nan 8.270 nan 0.000 0.426 261 A N -0.695 122.131 122.820 0.011 0.000 1.908 261 A HA -0.162 4.159 4.320 0.001 0.000 0.218 261 A C 2.263 179.827 177.584 -0.033 0.000 1.181 261 A CA 1.777 53.872 52.037 0.096 0.000 0.627 261 A CB -0.897 18.258 19.000 0.258 0.000 0.818 261 A HN 0.273 nan 8.150 nan 0.000 0.445 262 V N 0.031 119.746 119.914 -0.331 0.000 2.343 262 V HA -0.248 3.873 4.120 0.001 0.000 0.247 262 V C 2.545 178.413 176.094 -0.377 0.000 1.051 262 V CA 1.902 63.758 62.300 -0.740 0.000 1.036 262 V CB -0.755 30.608 31.823 -0.767 0.000 0.654 262 V HN 0.563 nan 8.190 nan 0.000 0.451 263 L N -0.171 120.918 121.223 -0.224 0.000 2.093 263 L HA -0.142 4.199 4.340 0.001 0.000 0.208 263 L C 1.950 178.757 176.870 -0.105 0.000 1.085 263 L CA 1.415 56.163 54.840 -0.154 0.000 0.755 263 L CB -0.522 41.468 42.059 -0.115 0.000 0.904 263 L HN 0.354 nan 8.230 nan 0.000 0.435 264 D N -0.706 119.654 120.400 -0.067 0.000 2.339 264 D HA -0.021 4.620 4.640 0.001 0.000 0.217 264 D C 0.216 176.513 176.300 -0.006 0.000 1.050 264 D CA 0.155 54.140 54.000 -0.026 0.000 0.856 264 D CB -0.006 40.797 40.800 0.005 0.000 0.922 264 D HN 0.171 nan 8.370 nan 0.000 0.518 265 N N 0.888 119.574 118.700 -0.023 0.000 2.747 265 N HA -0.147 4.593 4.740 0.001 0.000 0.249 265 N C 0.223 175.794 175.510 0.101 0.000 1.107 265 N CA 1.169 54.234 53.050 0.024 0.000 0.707 265 N CB -2.003 36.486 38.487 0.004 0.000 1.054 265 N HN 0.413 nan 8.380 nan 0.000 0.555 266 T N -3.614 111.025 114.554 0.141 0.000 2.849 266 T HA 0.368 4.719 4.350 0.001 0.000 0.276 266 T C 0.484 175.302 174.700 0.197 0.000 0.971 266 T CA -0.701 61.496 62.100 0.163 0.000 0.949 266 T CB 1.145 70.104 68.868 0.151 0.000 1.093 266 T HN 0.148 nan 8.240 nan 0.000 0.545 267 Y N 2.722 123.083 120.300 0.102 0.000 2.987 267 Y HA 0.137 4.688 4.550 0.001 0.000 0.339 267 Y C -1.320 174.537 175.900 -0.072 0.000 1.272 267 Y CA -1.083 57.046 58.100 0.049 0.000 1.562 267 Y CB 0.470 38.971 38.460 0.068 0.000 1.253 267 Y HN 0.471 nan 8.280 nan 0.000 0.604 268 P HA -0.069 nan 4.420 nan 0.000 0.236 268 P C -0.601 176.121 177.300 -0.963 0.000 1.177 268 P CA 1.021 63.137 63.100 -1.641 0.000 0.773 268 P CB -0.034 30.501 31.700 -1.942 0.000 0.878 269 F N 2.351 122.109 119.950 -0.321 0.000 2.461 269 F HA 0.343 4.871 4.527 0.001 0.000 0.321 269 F C 0.839 176.566 175.800 -0.121 0.000 1.203 269 F CA -1.055 56.813 58.000 -0.220 0.000 1.238 269 F CB -0.536 38.283 39.000 -0.300 0.000 1.528 269 F HN -0.053 nan 8.300 nan 0.000 0.554 270 N N 0.000 118.724 118.700 0.040 0.000 1.763 270 N HA 0.000 4.741 4.740 0.001 0.000 0.220 270 N CA 0.000 53.089 53.050 0.064 0.000 0.885 270 N CB 0.000 38.535 38.487 0.079 0.000 1.341 270 N HN 0.000 nan 8.380 nan 0.000 0.667