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 1ybi_1_A DATA FIRST_RESID 10 DATA SEQUENCE SLNDKIVTIS CKADTNLFFY QVAGNVSLFQ QTRNYLERWR LIYDSNKAAY DATA SEQUENCE KIKSMDIHNT NLVLTWNAPT HNISTQQDSN ADNQYWLLLK DIGNNSFIIA DATA SEQUENCE SYKNPNLVLY ADTVARNLKL STLNNSNYIK FIIEDYIISD LNNFTCKISP DATA SEQUENCE ILDLNKVVQQ VDVTNLNVNL YTWDYGRNQK WTIRYNEEKA AYQFFNTILS DATA SEQUENCE NGVLTWIFSN GNTVRVSSSN DQNNDAQYWL INPVSDTDET YTITNLRDTT DATA SEQUENCE KALDLYGGQT ANGTAIQVFN YHGDDNQKWN IRNP 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 10 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.629 174.600 0.049 0.000 1.055 10 S CA 0.000 58.223 58.200 0.038 0.000 1.107 10 S CB 0.000 63.210 63.200 0.017 0.000 0.593 11 L N 0.667 121.924 121.223 0.057 0.000 2.463 11 L HA 0.333 4.673 4.340 0.000 0.000 0.219 11 L C 0.965 177.934 176.870 0.166 0.000 1.088 11 L CA 0.078 54.961 54.840 0.071 0.000 0.849 11 L CB -0.584 41.454 42.059 -0.034 0.000 1.012 11 L HN 0.764 nan 8.230 nan 0.000 0.468 12 N N 1.089 119.905 118.700 0.193 0.000 2.357 12 N HA -0.130 4.610 4.740 0.000 0.000 0.257 12 N C 0.208 175.814 175.510 0.160 0.000 1.250 12 N CA 0.765 53.948 53.050 0.221 0.000 0.862 12 N CB 0.251 38.849 38.487 0.184 0.000 1.066 12 N HN 0.066 nan 8.380 nan 0.000 0.468 13 D N -0.132 120.367 120.400 0.165 0.000 3.077 13 D HA -0.182 4.458 4.640 0.000 0.000 0.217 13 D C -0.746 175.623 176.300 0.116 0.000 1.162 13 D CA 0.964 55.040 54.000 0.127 0.000 0.943 13 D CB -0.399 40.463 40.800 0.104 0.000 1.122 13 D HN 0.521 nan 8.370 nan 0.000 0.413 14 K N 0.251 120.721 120.400 0.117 0.000 2.270 14 K HA 0.386 4.706 4.320 0.000 0.000 0.276 14 K C 0.761 177.437 176.600 0.127 0.000 1.023 14 K CA -0.328 56.023 56.287 0.108 0.000 0.955 14 K CB 0.661 33.207 32.500 0.077 0.000 0.975 14 K HN 0.246 nan 8.250 nan 0.000 0.471 15 I N 3.346 124.019 120.570 0.171 0.000 2.304 15 I HA 0.140 4.310 4.170 0.000 0.000 0.291 15 I C 0.345 176.633 176.117 0.286 0.000 1.018 15 I CA -0.876 60.553 61.300 0.214 0.000 1.260 15 I CB 0.990 39.124 38.000 0.224 0.000 1.390 15 I HN 0.226 nan 8.210 nan 0.000 0.475 16 V N 2.117 122.162 119.914 0.218 0.000 3.074 16 V HA 0.766 4.886 4.120 0.000 0.000 0.314 16 V C 0.045 176.292 176.094 0.255 0.000 1.117 16 V CA -0.574 61.840 62.300 0.188 0.000 1.014 16 V CB 1.816 33.658 31.823 0.033 0.000 1.057 16 V HN 0.744 nan 8.190 nan 0.000 0.438 17 T N 0.184 114.881 114.554 0.237 0.000 2.943 17 T HA 0.805 5.155 4.350 0.000 0.000 0.284 17 T C -0.434 174.308 174.700 0.070 0.000 1.015 17 T CA -0.604 61.678 62.100 0.303 0.000 1.042 17 T CB 1.346 70.481 68.868 0.445 0.000 1.055 17 T HN 0.754 nan 8.240 nan 0.000 0.500 18 I N 2.464 123.000 120.570 -0.056 0.000 2.439 18 I HA 0.444 4.614 4.170 0.000 0.000 0.285 18 I C 0.077 175.956 176.117 -0.396 0.000 1.021 18 I CA -0.720 60.282 61.300 -0.498 0.000 1.091 18 I CB 1.991 39.206 38.000 -1.309 0.000 1.242 18 I HN 0.944 nan 8.210 nan 0.000 0.439 19 S N 3.857 119.362 115.700 -0.326 0.000 2.671 19 S HA 0.604 5.074 4.470 0.000 0.000 0.299 19 S C -0.699 173.845 174.600 -0.093 0.000 1.116 19 S CA -0.796 57.182 58.200 -0.370 0.000 0.912 19 S CB 1.817 64.442 63.200 -0.958 0.000 1.130 19 S HN 0.563 nan 8.310 nan 0.000 0.501 20 C N 2.051 121.298 119.300 -0.088 0.000 2.347 20 C HA 0.511 4.972 4.460 0.000 0.000 0.353 20 C C 1.818 176.665 174.990 -0.240 0.000 1.273 20 C CA -0.467 58.489 59.018 -0.102 0.000 1.861 20 C CB 0.387 28.111 27.740 -0.028 0.000 2.420 20 C HN 1.183 nan 8.230 nan 0.000 0.542 21 K N 2.921 123.114 120.400 -0.345 0.000 2.152 21 K HA -0.136 4.184 4.320 0.000 0.000 0.206 21 K C 1.900 178.314 176.600 -0.310 0.000 1.048 21 K CA 1.927 58.036 56.287 -0.297 0.000 0.933 21 K CB -0.156 32.153 32.500 -0.318 0.000 0.721 21 K HN 0.814 nan 8.250 nan 0.000 0.447 22 A N -0.399 122.183 122.820 -0.397 0.000 2.167 22 A HA -0.015 4.305 4.320 0.000 0.000 0.214 22 A C 0.116 177.555 177.584 -0.241 0.000 1.151 22 A CA 1.122 52.891 52.037 -0.446 0.000 0.735 22 A CB 0.023 18.550 19.000 -0.789 0.000 0.802 22 A HN 0.378 nan 8.150 nan 0.000 0.467 23 D N -1.616 118.684 120.400 -0.167 0.000 2.312 23 D HA 0.062 4.702 4.640 0.000 0.000 0.229 23 D C 0.684 176.918 176.300 -0.110 0.000 1.337 23 D CA 0.463 54.407 54.000 -0.092 0.000 0.964 23 D CB 0.275 41.060 40.800 -0.025 0.000 1.456 23 D HN 0.064 nan 8.370 nan 0.000 0.547 24 T N -0.229 114.255 114.554 -0.116 0.000 3.163 24 T HA -0.008 4.342 4.350 0.000 0.000 0.260 24 T C 0.897 175.507 174.700 -0.149 0.000 1.156 24 T CA 0.371 62.375 62.100 -0.160 0.000 1.072 24 T CB -0.009 68.798 68.868 -0.102 0.000 0.937 24 T HN 0.170 nan 8.240 nan 0.000 0.528 25 N N 0.840 119.517 118.700 -0.038 0.000 2.270 25 N HA 0.274 5.014 4.740 0.000 0.000 0.198 25 N C -0.314 175.288 175.510 0.154 0.000 1.117 25 N CA 0.057 53.171 53.050 0.107 0.000 0.845 25 N CB 0.448 38.987 38.487 0.086 0.000 0.980 25 N HN 0.467 nan 8.380 nan 0.000 0.486 26 L N 0.712 121.939 121.223 0.006 0.000 2.313 26 L HA 0.476 4.816 4.340 0.000 0.000 0.283 26 L C -0.818 176.065 176.870 0.021 0.000 1.013 26 L CA -0.587 54.325 54.840 0.120 0.000 0.816 26 L CB 1.035 43.160 42.059 0.110 0.000 1.236 26 L HN -0.166 nan 8.230 nan 0.000 0.419 27 F N 1.579 121.668 119.950 0.232 0.000 2.546 27 F HA 0.467 4.994 4.527 0.000 0.000 0.320 27 F C 0.021 176.126 175.800 0.508 0.000 1.076 27 F CA -0.727 57.468 58.000 0.325 0.000 0.928 27 F CB 1.605 40.767 39.000 0.269 0.000 1.189 27 F HN 0.140 nan 8.300 nan 0.000 0.465 28 F N 2.527 122.689 119.950 0.354 0.000 2.571 28 F HA 0.052 4.579 4.527 0.000 0.000 0.384 28 F C -0.196 175.997 175.800 0.655 0.000 1.058 28 F CA -0.525 57.673 58.000 0.330 0.000 1.200 28 F CB -0.572 38.386 39.000 -0.070 0.000 1.077 28 F HN 0.257 nan 8.300 nan 0.000 0.558 29 Y N 3.848 124.460 120.300 0.519 0.000 2.391 29 Y HA 0.402 4.952 4.550 0.000 0.000 0.341 29 Y C -0.815 175.218 175.900 0.222 0.000 0.965 29 Y CA -0.771 57.529 58.100 0.334 0.000 1.067 29 Y CB 1.194 39.806 38.460 0.254 0.000 1.199 29 Y HN 0.478 nan 8.280 nan 0.000 0.450 30 Q N 5.515 125.133 119.800 -0.303 0.000 2.330 30 Q HA 0.656 4.996 4.340 0.000 0.000 0.269 30 Q C -2.067 173.620 176.000 -0.521 0.000 1.022 30 Q CA -0.623 55.012 55.803 -0.281 0.000 0.796 30 Q CB 1.968 30.522 28.738 -0.306 0.000 1.271 30 Q HN 0.681 nan 8.270 nan 0.000 0.450 31 V N 1.894 121.616 119.914 -0.320 0.000 2.711 31 V HA 0.528 4.648 4.120 0.000 0.000 0.304 31 V C -0.020 175.997 176.094 -0.128 0.000 1.097 31 V CA -0.186 61.954 62.300 -0.266 0.000 0.906 31 V CB 1.590 33.254 31.823 -0.265 0.000 1.015 31 V HN 0.908 nan 8.190 nan 0.000 0.427 32 A N 3.558 126.315 122.820 -0.104 0.000 2.791 32 A HA 0.120 4.440 4.320 0.000 0.000 0.292 32 A C 1.754 179.330 177.584 -0.015 0.000 1.487 32 A CA 1.514 53.516 52.037 -0.059 0.000 0.760 32 A CB -1.522 17.429 19.000 -0.082 0.000 1.031 32 A HN 2.835 nan 8.150 nan 0.000 0.503 33 G N -1.914 106.886 108.800 0.000 0.000 2.179 33 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 33 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 33 G C -0.115 174.809 174.900 0.041 0.000 0.977 33 G CA 0.449 45.567 45.100 0.030 0.000 0.641 33 G HN 1.228 nan 8.290 nan 0.000 0.533 34 N N 0.026 118.741 118.700 0.025 0.000 2.430 34 N HA 0.527 5.267 4.740 0.000 0.000 0.292 34 N C -0.423 175.126 175.510 0.066 0.000 1.051 34 N CA -0.196 52.878 53.050 0.040 0.000 0.917 34 N CB 2.322 40.825 38.487 0.027 0.000 1.164 34 N HN 0.067 nan 8.380 nan 0.000 0.484 35 V N 1.430 121.391 119.914 0.079 0.000 2.417 35 V HA 0.511 4.631 4.120 0.000 0.000 0.291 35 V C 0.201 176.321 176.094 0.043 0.000 1.024 35 V CA -0.462 61.895 62.300 0.095 0.000 0.861 35 V CB 1.228 33.075 31.823 0.040 0.000 0.985 35 V HN 0.868 nan 8.190 nan 0.000 0.436 36 S N 4.969 120.738 115.700 0.115 0.000 2.720 36 S HA 0.803 5.273 4.470 0.000 0.000 0.287 36 S C -1.209 173.489 174.600 0.163 0.000 1.168 36 S CA -0.984 57.280 58.200 0.106 0.000 0.832 36 S CB 1.683 64.968 63.200 0.142 0.000 1.166 36 S HN 0.410 nan 8.310 nan 0.000 0.493 37 L N 1.600 122.917 121.223 0.157 0.000 2.296 37 L HA 0.740 5.080 4.340 0.000 0.000 0.286 37 L C -1.237 175.809 176.870 0.293 0.000 1.023 37 L CA -0.482 54.497 54.840 0.232 0.000 0.812 37 L CB 1.238 43.399 42.059 0.171 0.000 1.223 37 L HN 0.699 nan 8.230 nan 0.000 0.421 38 F N 2.306 122.322 119.950 0.110 0.000 2.613 38 F HA 0.351 4.878 4.527 0.000 0.000 0.310 38 F C -0.285 175.570 175.800 0.091 0.000 1.085 38 F CA -0.902 57.061 58.000 -0.060 0.000 0.945 38 F CB 1.791 40.483 39.000 -0.512 0.000 1.298 38 F HN 0.602 nan 8.300 nan 0.000 0.455 39 Q N 2.568 121.980 119.800 -0.646 0.000 2.539 39 Q HA 0.015 4.355 4.340 0.000 0.000 0.268 39 Q C -0.354 175.444 176.000 -0.336 0.000 1.109 39 Q CA -0.371 55.171 55.803 -0.436 0.000 0.968 39 Q CB 0.324 28.693 28.738 -0.615 0.000 1.309 39 Q HN 0.746 nan 8.270 nan 0.000 0.497 40 Q N 0.446 120.114 119.800 -0.220 0.000 2.274 40 Q HA -0.032 4.308 4.340 0.000 0.000 0.280 40 Q C 0.138 175.942 176.000 -0.325 0.000 1.047 40 Q CA 0.931 56.422 55.803 -0.519 0.000 0.907 40 Q CB 0.618 29.122 28.738 -0.389 0.000 1.171 40 Q HN 0.851 nan 8.270 nan 0.000 0.381 41 T N 0.344 114.739 114.554 -0.265 0.000 2.971 41 T HA 0.184 4.534 4.350 0.000 0.000 0.252 41 T C 0.219 174.859 174.700 -0.100 0.000 1.022 41 T CA -0.274 61.774 62.100 -0.087 0.000 0.980 41 T CB 0.189 69.109 68.868 0.087 0.000 1.044 41 T HN 0.851 nan 8.240 nan 0.000 0.501 42 R N 2.289 122.690 120.500 -0.166 0.000 3.225 42 R HA -0.171 4.169 4.340 0.000 0.000 0.245 42 R C -0.724 175.546 176.300 -0.051 0.000 0.928 42 R CA 0.869 56.907 56.100 -0.103 0.000 0.632 42 R CB -2.145 28.086 30.300 -0.114 0.000 1.038 42 R HN 0.874 nan 8.270 nan 0.000 0.461 43 N N -1.435 117.222 118.700 -0.072 0.000 3.039 43 N HA 0.061 4.802 4.740 0.000 0.000 0.257 43 N C 0.501 175.923 175.510 -0.147 0.000 1.497 43 N CA -0.724 52.285 53.050 -0.068 0.000 0.861 43 N CB -0.044 38.411 38.487 -0.053 0.000 1.479 43 N HN 0.042 nan 8.380 nan 0.000 0.547 44 Y N -0.841 119.356 120.300 -0.172 0.000 2.403 44 Y HA 0.193 4.743 4.550 0.000 0.000 0.291 44 Y C 1.271 176.999 175.900 -0.287 0.000 1.143 44 Y CA 0.719 58.670 58.100 -0.247 0.000 1.257 44 Y CB -0.469 37.858 38.460 -0.221 0.000 0.984 44 Y HN 0.380 nan 8.280 nan 0.000 0.550 45 L N 0.579 121.271 121.223 -0.886 0.000 2.265 45 L HA -0.116 4.224 4.340 0.000 0.000 0.215 45 L C 1.314 177.931 176.870 -0.422 0.000 1.117 45 L CA 1.472 55.842 54.840 -0.783 0.000 0.782 45 L CB -0.365 41.208 42.059 -0.810 0.000 0.914 45 L HN 0.371 nan 8.230 nan 0.000 0.441 46 E N -0.480 119.600 120.200 -0.200 0.000 2.624 46 E HA 0.186 4.536 4.350 0.000 0.000 0.210 46 E C -0.037 176.587 176.600 0.040 0.000 0.997 46 E CA -0.160 56.292 56.400 0.088 0.000 0.999 46 E CB 0.699 30.522 29.700 0.205 0.000 1.040 46 E HN 0.334 nan 8.360 nan 0.000 0.469 47 R N 0.296 120.623 120.500 -0.288 0.000 2.532 47 R HA 0.457 4.797 4.340 0.000 0.000 0.295 47 R C -1.293 174.718 176.300 -0.482 0.000 0.968 47 R CA -0.434 55.529 56.100 -0.227 0.000 0.916 47 R CB 1.177 31.298 30.300 -0.298 0.000 1.124 47 R HN -0.059 nan 8.270 nan 0.000 0.463 48 W N 1.463 122.754 121.300 -0.016 0.000 2.998 48 W HA 0.418 5.078 4.660 0.000 0.000 0.335 48 W C -0.255 176.262 176.519 -0.003 0.000 1.110 48 W CA -0.758 56.581 57.345 -0.010 0.000 1.230 48 W CB 1.323 30.766 29.460 -0.027 0.000 1.405 48 W HN 0.229 nan 8.180 nan 0.000 0.493 49 R N 3.170 123.794 120.500 0.205 0.000 2.265 49 R HA 0.555 4.896 4.340 0.000 0.000 0.319 49 R C -0.719 175.687 176.300 0.177 0.000 1.006 49 R CA -0.502 55.692 56.100 0.156 0.000 0.880 49 R CB 0.591 30.954 30.300 0.106 0.000 1.077 49 R HN 0.636 nan 8.270 nan 0.000 0.454 50 L N 6.493 127.810 121.223 0.157 0.000 2.290 50 L HA 0.369 4.709 4.340 0.000 0.000 0.284 50 L C -0.114 176.923 176.870 0.279 0.000 1.078 50 L CA -0.302 54.658 54.840 0.200 0.000 0.815 50 L CB 1.057 43.184 42.059 0.113 0.000 1.162 50 L HN 0.555 nan 8.230 nan 0.000 0.435 51 I N 3.581 124.339 120.570 0.313 0.000 2.411 51 I HA 0.210 4.380 4.170 0.000 0.000 0.284 51 I C -0.748 175.521 176.117 0.254 0.000 1.012 51 I CA -0.637 60.806 61.300 0.238 0.000 1.119 51 I CB 1.293 39.372 38.000 0.132 0.000 1.261 51 I HN 0.412 nan 8.210 nan 0.000 0.448 52 Y N 5.982 126.280 120.300 -0.003 0.000 2.304 52 Y HA 0.249 4.799 4.550 0.000 0.000 0.328 52 Y C -0.006 175.813 175.900 -0.134 0.000 1.123 52 Y CA -0.487 57.416 58.100 -0.328 0.000 1.218 52 Y CB 0.815 39.046 38.460 -0.381 0.000 1.207 52 Y HN 0.455 nan 8.280 nan 0.000 0.495 53 D N 3.132 123.197 120.400 -0.559 0.000 2.414 53 D HA 0.115 4.755 4.640 0.000 0.000 0.232 53 D C 0.476 176.145 176.300 -1.051 0.000 1.070 53 D CA -0.043 53.615 54.000 -0.571 0.000 0.839 53 D CB 1.369 41.912 40.800 -0.427 0.000 1.079 53 D HN 0.689 nan 8.370 nan 0.000 0.521 54 S N 3.428 118.627 115.700 -0.834 0.000 2.453 54 S HA -0.107 4.363 4.470 0.000 0.000 0.231 54 S C 1.331 175.715 174.600 -0.360 0.000 1.005 54 S CA 0.380 58.175 58.200 -0.676 0.000 0.949 54 S CB 0.066 63.161 63.200 -0.174 0.000 0.774 54 S HN 0.426 nan 8.310 nan 0.000 0.510 55 N N 2.087 120.600 118.700 -0.311 0.000 2.171 55 N HA 0.051 4.791 4.740 0.000 0.000 0.184 55 N C 1.509 176.891 175.510 -0.215 0.000 1.021 55 N CA 1.082 54.010 53.050 -0.204 0.000 0.854 55 N CB -0.226 38.159 38.487 -0.170 0.000 0.994 55 N HN 0.538 nan 8.380 nan 0.000 0.426 56 K N 0.941 121.122 120.400 -0.365 0.000 2.365 56 K HA 0.165 4.485 4.320 0.000 0.000 0.199 56 K C 0.431 176.899 176.600 -0.220 0.000 1.045 56 K CA 0.428 56.481 56.287 -0.390 0.000 0.962 56 K CB 0.106 32.038 32.500 -0.947 0.000 0.759 56 K HN 0.126 nan 8.250 nan 0.000 0.469 57 A N 0.801 123.449 122.820 -0.286 0.000 2.560 57 A HA -0.149 4.171 4.320 0.000 0.000 0.299 57 A C 0.113 177.746 177.584 0.083 0.000 1.484 57 A CA 0.887 52.876 52.037 -0.079 0.000 0.749 57 A CB -1.808 17.260 19.000 0.114 0.000 1.072 57 A HN 0.430 nan 8.150 nan 0.000 0.426 58 A N -1.064 121.675 122.820 -0.134 0.000 2.609 58 A HA 0.848 5.168 4.320 0.000 0.000 0.291 58 A C -0.880 176.825 177.584 0.200 0.000 1.096 58 A CA -0.543 51.596 52.037 0.170 0.000 0.684 58 A CB 0.938 19.946 19.000 0.013 0.000 1.282 58 A HN 1.144 nan 8.150 nan 0.000 0.412 59 Y N 0.542 121.110 120.300 0.447 0.000 2.499 59 Y HA 0.519 5.069 4.550 0.000 0.000 0.347 59 Y C 0.334 176.322 175.900 0.146 0.000 0.987 59 Y CA -0.697 57.610 58.100 0.344 0.000 1.044 59 Y CB 2.256 40.884 38.460 0.280 0.000 1.245 59 Y HN 0.584 nan 8.280 nan 0.000 0.461 60 K N 3.027 123.460 120.400 0.055 0.000 2.118 60 K HA 0.576 4.897 4.320 0.000 0.000 0.267 60 K C -1.071 175.630 176.600 0.168 0.000 0.991 60 K CA -0.517 55.753 56.287 -0.028 0.000 0.916 60 K CB 1.349 33.701 32.500 -0.246 0.000 1.041 60 K HN 0.533 nan 8.250 nan 0.000 0.455 61 I N 2.736 123.415 120.570 0.183 0.000 2.428 61 I HA 0.176 4.346 4.170 0.000 0.000 0.279 61 I C -0.218 176.092 176.117 0.320 0.000 1.040 61 I CA -0.541 60.849 61.300 0.149 0.000 1.171 61 I CB 1.029 38.953 38.000 -0.126 0.000 1.312 61 I HN 0.368 nan 8.210 nan 0.000 0.470 62 K N 4.887 125.487 120.400 0.333 0.000 2.211 62 K HA 0.356 4.676 4.320 0.000 0.000 0.275 62 K C -0.053 176.698 176.600 0.252 0.000 1.024 62 K CA -0.237 56.214 56.287 0.275 0.000 0.887 62 K CB 1.538 34.122 32.500 0.141 0.000 1.084 62 K HN 0.522 nan 8.250 nan 0.000 0.463 63 S N 3.879 119.616 115.700 0.061 0.000 2.564 63 S HA 0.095 4.565 4.470 0.000 0.000 0.278 63 S C 1.117 175.553 174.600 -0.273 0.000 1.333 63 S CA -0.513 57.408 58.200 -0.465 0.000 1.048 63 S CB 0.418 63.320 63.200 -0.496 0.000 0.900 63 S HN 0.632 nan 8.310 nan 0.000 0.505 64 M N 2.837 122.232 119.600 -0.343 0.000 2.581 64 M HA 0.159 4.639 4.480 0.000 0.000 0.224 64 M C 0.270 176.533 176.300 -0.062 0.000 1.171 64 M CA -0.141 55.059 55.300 -0.166 0.000 0.993 64 M CB -1.828 30.677 32.600 -0.160 0.000 1.685 64 M HN 0.619 nan 8.290 nan 0.000 0.479 65 D N 0.715 121.073 120.400 -0.070 0.000 2.506 65 D HA -0.002 4.638 4.640 0.000 0.000 0.234 65 D C 0.754 177.026 176.300 -0.046 0.000 1.143 65 D CA 0.407 54.435 54.000 0.047 0.000 0.871 65 D CB 1.119 41.905 40.800 -0.023 0.000 1.190 65 D HN 0.115 nan 8.370 nan 0.000 0.459 66 I N 2.001 122.526 120.570 -0.074 0.000 3.300 66 I HA -0.027 4.144 4.170 0.000 0.000 0.279 66 I C 1.864 177.951 176.117 -0.050 0.000 1.172 66 I CA 0.098 61.293 61.300 -0.174 0.000 1.431 66 I CB -0.628 37.135 38.000 -0.396 0.000 1.240 66 I HN 0.566 nan 8.210 nan 0.000 0.453 67 H N 1.468 120.503 119.070 -0.059 0.000 2.375 67 H HA -0.211 4.345 4.556 0.000 0.000 0.289 67 H C 0.618 175.920 175.328 -0.043 0.000 1.121 67 H CA 1.974 58.000 56.048 -0.037 0.000 1.207 67 H CB 0.152 29.905 29.762 -0.014 0.000 1.355 67 H HN 0.240 nan 8.280 nan 0.000 0.486 68 N N -1.672 117.014 118.700 -0.023 0.000 4.107 68 N HA 0.130 4.870 4.740 0.000 0.000 0.213 68 N C -1.527 173.968 175.510 -0.026 0.000 1.216 68 N CA 0.795 53.801 53.050 -0.073 0.000 0.925 68 N CB 0.490 38.905 38.487 -0.121 0.000 1.541 68 N HN 0.621 nan 8.380 nan 0.000 0.524 69 T N 0.128 114.660 114.554 -0.037 0.000 0.541 69 T HA -0.175 4.175 4.350 0.000 0.000 0.774 69 T C -0.718 173.973 174.700 -0.014 0.000 0.992 69 T CA -0.221 61.867 62.100 -0.020 0.000 4.077 69 T CB -1.114 67.751 68.868 -0.005 0.000 2.303 69 T HN 0.592 nan 8.240 nan 0.000 0.398 70 N N 1.401 120.100 118.700 -0.002 0.000 2.918 70 N HA 0.550 5.290 4.740 0.000 0.000 0.247 70 N C -0.454 175.074 175.510 0.030 0.000 1.117 70 N CA -0.330 52.726 53.050 0.010 0.000 1.005 70 N CB -0.047 38.447 38.487 0.012 0.000 1.297 70 N HN 0.568 nan 8.380 nan 0.000 0.513 71 L N 1.294 122.539 121.223 0.035 0.000 2.289 71 L HA 0.589 4.929 4.340 0.000 0.000 0.285 71 L C 0.118 177.062 176.870 0.124 0.000 1.049 71 L CA -1.128 53.752 54.840 0.068 0.000 0.804 71 L CB 1.022 43.114 42.059 0.055 0.000 1.195 71 L HN 0.077 nan 8.230 nan 0.000 0.428 72 V N 1.275 121.281 119.914 0.154 0.000 2.864 72 V HA 0.492 4.613 4.120 0.000 0.000 0.314 72 V C -0.333 175.917 176.094 0.260 0.000 1.073 72 V CA -1.188 61.242 62.300 0.216 0.000 0.956 72 V CB 2.040 33.950 31.823 0.145 0.000 1.023 72 V HN 0.578 nan 8.190 nan 0.000 0.435 73 L N 3.207 124.603 121.223 0.288 0.000 2.513 73 L HA 0.510 4.850 4.340 0.000 0.000 0.272 73 L C 0.265 177.393 176.870 0.430 0.000 1.187 73 L CA 1.590 56.563 54.840 0.222 0.000 0.895 73 L CB 0.382 42.376 42.059 -0.109 0.000 1.147 73 L HN 1.040 nan 8.230 nan 0.000 0.483 74 T N 4.544 119.330 114.554 0.386 0.000 2.881 74 T HA 0.208 4.558 4.350 0.000 0.000 0.290 74 T C -1.448 173.545 174.700 0.488 0.000 1.000 74 T CA -0.270 62.076 62.100 0.410 0.000 0.978 74 T CB 0.760 69.763 68.868 0.224 0.000 0.997 74 T HN 0.575 nan 8.240 nan 0.000 0.443 75 W N 4.024 125.501 121.300 0.296 0.000 2.358 75 W HA 0.363 5.023 4.660 0.000 0.000 0.307 75 W C -0.392 176.182 176.519 0.092 0.000 1.203 75 W CA -1.508 55.964 57.345 0.212 0.000 1.279 75 W CB -0.530 29.017 29.460 0.145 0.000 1.264 75 W HN 0.625 nan 8.180 nan 0.000 0.474 76 N N 5.431 124.190 118.700 0.098 0.000 3.254 76 N HA 0.297 5.037 4.740 0.000 0.000 0.308 76 N C 0.242 175.516 175.510 -0.395 0.000 1.281 76 N CA -0.346 52.629 53.050 -0.125 0.000 1.212 76 N CB 0.184 38.688 38.487 0.028 0.000 1.478 76 N HN 0.476 nan 8.380 nan 0.000 0.548 77 A N 1.746 123.951 122.820 -1.025 0.000 2.520 77 A HA 0.116 4.436 4.320 0.000 0.000 0.235 77 A C -0.831 176.479 177.584 -0.457 0.000 1.065 77 A CA -0.805 50.601 52.037 -1.051 0.000 0.764 77 A CB 0.125 18.145 19.000 -1.634 0.000 1.002 77 A HN 0.353 nan 8.150 nan 0.000 0.502 78 P HA 0.060 nan 4.420 nan 0.000 0.257 78 P C 0.598 177.851 177.300 -0.079 0.000 1.281 78 P CA 0.437 63.416 63.100 -0.202 0.000 0.826 78 P CB -0.494 31.144 31.700 -0.104 0.000 1.237 79 T N -1.555 112.976 114.554 -0.038 0.000 2.701 79 T HA 0.051 4.401 4.350 0.000 0.000 0.303 79 T C 0.564 175.381 174.700 0.195 0.000 1.030 79 T CA 0.172 62.334 62.100 0.104 0.000 1.010 79 T CB 0.152 69.088 68.868 0.113 0.000 1.007 79 T HN 0.061 nan 8.240 nan 0.000 0.532 80 H N -0.356 118.884 119.070 0.283 0.000 2.507 80 H HA 0.383 4.939 4.556 0.000 0.000 0.294 80 H C 0.157 175.637 175.328 0.252 0.000 1.064 80 H CA -0.453 55.776 56.048 0.302 0.000 1.138 80 H CB -0.437 29.403 29.762 0.130 0.000 1.515 80 H HN 0.580 nan 8.280 nan 0.000 0.547 81 N N 0.249 119.155 118.700 0.343 0.000 2.482 81 N HA 0.353 5.093 4.740 0.000 0.000 0.279 81 N C -0.844 174.842 175.510 0.293 0.000 1.182 81 N CA -0.612 52.585 53.050 0.245 0.000 0.969 81 N CB 1.645 40.229 38.487 0.162 0.000 1.201 81 N HN -0.011 nan 8.380 nan 0.000 0.523 82 I N 0.690 121.373 120.570 0.189 0.000 2.608 82 I HA 0.436 4.606 4.170 0.000 0.000 0.295 82 I C -0.053 176.131 176.117 0.112 0.000 1.049 82 I CA -0.410 60.995 61.300 0.174 0.000 1.063 82 I CB 1.226 39.255 38.000 0.048 0.000 1.248 82 I HN 0.732 nan 8.210 nan 0.000 0.424 83 S N 2.751 118.530 115.700 0.133 0.000 2.776 83 S HA 0.725 5.195 4.470 0.000 0.000 0.292 83 S C -0.725 173.958 174.600 0.139 0.000 1.187 83 S CA -0.643 57.622 58.200 0.109 0.000 0.834 83 S CB 1.962 65.218 63.200 0.094 0.000 1.199 83 S HN 0.552 nan 8.310 nan 0.000 0.514 84 T N 0.340 114.975 114.554 0.135 0.000 2.771 84 T HA 0.703 5.053 4.350 0.000 0.000 0.281 84 T C -0.645 174.122 174.700 0.112 0.000 0.982 84 T CA -0.643 61.552 62.100 0.158 0.000 0.978 84 T CB 0.995 69.967 68.868 0.173 0.000 0.930 84 T HN 0.670 nan 8.240 nan 0.000 0.447 85 Q N 1.160 121.029 119.800 0.114 0.000 2.496 85 Q HA 0.350 4.690 4.340 0.000 0.000 0.286 85 Q C -0.512 175.532 176.000 0.072 0.000 1.103 85 Q CA -1.277 54.574 55.803 0.080 0.000 0.813 85 Q CB 1.818 30.599 28.738 0.073 0.000 1.444 85 Q HN 0.550 nan 8.270 nan 0.000 0.443 86 Q N 1.645 121.475 119.800 0.051 0.000 2.263 86 Q HA -0.044 4.296 4.340 0.000 0.000 0.289 86 Q C -0.598 175.428 176.000 0.043 0.000 1.061 86 Q CA 0.458 56.285 55.803 0.040 0.000 0.927 86 Q CB 0.217 28.971 28.738 0.027 0.000 1.154 86 Q HN 0.463 nan 8.270 nan 0.000 0.378 87 D N 1.575 122.000 120.400 0.042 0.000 2.451 87 D HA -0.054 4.586 4.640 0.000 0.000 0.254 87 D C 0.423 176.742 176.300 0.031 0.000 1.204 87 D CA 0.370 54.392 54.000 0.036 0.000 0.896 87 D CB 0.525 41.342 40.800 0.029 0.000 1.136 87 D HN 0.515 nan 8.370 nan 0.000 0.499 88 S N 2.583 118.304 115.700 0.035 0.000 2.730 88 S HA 0.059 4.529 4.470 0.000 0.000 0.244 88 S C 0.701 175.335 174.600 0.056 0.000 1.022 88 S CA -0.253 57.970 58.200 0.037 0.000 1.014 88 S CB -0.223 62.995 63.200 0.031 0.000 0.963 88 S HN 0.559 nan 8.310 nan 0.000 0.540 89 N N 0.983 119.723 118.700 0.066 0.000 2.714 89 N HA -0.168 4.572 4.740 0.000 0.000 0.250 89 N C 0.033 175.665 175.510 0.202 0.000 1.117 89 N CA 0.791 53.930 53.050 0.149 0.000 0.719 89 N CB -1.580 36.998 38.487 0.152 0.000 1.081 89 N HN 0.895 nan 8.380 nan 0.000 0.557 90 A N -0.553 122.346 122.820 0.133 0.000 2.366 90 A HA 0.274 4.594 4.320 0.000 0.000 0.249 90 A C 1.159 178.865 177.584 0.203 0.000 1.084 90 A CA 0.174 52.285 52.037 0.124 0.000 0.794 90 A CB 0.333 19.372 19.000 0.064 0.000 1.034 90 A HN 0.309 nan 8.150 nan 0.000 0.491 91 D N 0.635 121.144 120.400 0.181 0.000 2.178 91 D HA -0.149 4.491 4.640 0.000 0.000 0.201 91 D C 1.381 177.792 176.300 0.185 0.000 0.980 91 D CA 1.735 55.897 54.000 0.270 0.000 0.842 91 D CB -0.084 40.859 40.800 0.238 0.000 0.948 91 D HN 0.730 nan 8.370 nan 0.000 0.472 92 N N 0.453 119.203 118.700 0.084 0.000 2.515 92 N HA -0.117 4.623 4.740 0.000 0.000 0.191 92 N C 0.681 176.190 175.510 -0.001 0.000 1.182 92 N CA 0.348 53.422 53.050 0.041 0.000 0.879 92 N CB -0.141 38.338 38.487 -0.014 0.000 0.984 92 N HN 0.260 nan 8.380 nan 0.000 0.453 93 Q N -0.988 118.813 119.800 0.002 0.000 2.194 93 Q HA 0.197 4.537 4.340 0.000 0.000 0.214 93 Q C -0.843 175.044 176.000 -0.187 0.000 0.838 93 Q CA -0.194 55.617 55.803 0.013 0.000 0.972 93 Q CB 0.495 29.250 28.738 0.028 0.000 1.131 93 Q HN 0.304 nan 8.270 nan 0.000 0.498 94 Y N -0.558 119.576 120.300 -0.276 0.000 2.420 94 Y HA 0.385 4.935 4.550 0.000 0.000 0.334 94 Y C -0.843 174.750 175.900 -0.512 0.000 1.094 94 Y CA -0.669 57.289 58.100 -0.237 0.000 1.126 94 Y CB 1.147 39.438 38.460 -0.281 0.000 1.217 94 Y HN -0.016 nan 8.280 nan 0.000 0.462 95 W N 3.957 125.466 121.300 0.348 0.000 2.998 95 W HA 0.611 5.271 4.660 0.000 0.000 0.335 95 W C -1.592 175.134 176.519 0.345 0.000 1.110 95 W CA -0.753 56.761 57.345 0.281 0.000 1.230 95 W CB 1.180 30.729 29.460 0.150 0.000 1.405 95 W HN 0.137 nan 8.180 nan 0.000 0.493 96 L N 4.385 125.915 121.223 0.511 0.000 2.313 96 L HA 0.370 4.710 4.340 0.000 0.000 0.282 96 L C -0.104 177.001 176.870 0.392 0.000 1.092 96 L CA -0.579 54.528 54.840 0.445 0.000 0.831 96 L CB 0.220 42.484 42.059 0.340 0.000 1.159 96 L HN 0.291 nan 8.230 nan 0.000 0.442 97 L N 6.104 127.551 121.223 0.374 0.000 2.259 97 L HA 0.411 4.751 4.340 0.000 0.000 0.288 97 L C -0.411 176.686 176.870 0.377 0.000 1.051 97 L CA -0.209 54.791 54.840 0.267 0.000 0.824 97 L CB 0.673 42.675 42.059 -0.095 0.000 1.206 97 L HN 0.502 nan 8.230 nan 0.000 0.429 98 L N 4.612 126.048 121.223 0.355 0.000 2.295 98 L HA 0.400 4.740 4.340 0.000 0.000 0.281 98 L C 0.160 177.045 176.870 0.024 0.000 1.018 98 L CA -0.402 54.553 54.840 0.192 0.000 0.841 98 L CB 1.438 43.591 42.059 0.157 0.000 1.218 98 L HN 0.513 nan 8.230 nan 0.000 0.424 99 K N 2.557 122.828 120.400 -0.216 0.000 2.312 99 K HA 0.058 4.378 4.320 0.000 0.000 0.287 99 K C -0.311 176.077 176.600 -0.355 0.000 1.062 99 K CA -0.469 55.394 56.287 -0.707 0.000 0.934 99 K CB 0.702 32.733 32.500 -0.782 0.000 1.027 99 K HN 0.388 nan 8.250 nan 0.000 0.478 100 D N 6.057 126.263 120.400 -0.323 0.000 2.402 100 D HA 0.050 4.690 4.640 0.000 0.000 0.235 100 D C 0.041 176.235 176.300 -0.176 0.000 1.226 100 D CA -0.394 53.499 54.000 -0.177 0.000 0.918 100 D CB 0.213 40.935 40.800 -0.129 0.000 1.043 100 D HN 0.381 nan 8.370 nan 0.000 0.506 101 I N 2.740 123.225 120.570 -0.142 0.000 2.598 101 I HA 0.173 4.343 4.170 0.000 0.000 0.284 101 I C 1.831 177.892 176.117 -0.094 0.000 1.140 101 I CA 0.471 61.697 61.300 -0.123 0.000 1.420 101 I CB 0.369 38.315 38.000 -0.091 0.000 1.387 101 I HN 0.729 nan 8.210 nan 0.000 0.553 102 G N 5.648 114.394 108.800 -0.091 0.000 2.238 102 G HA2 -0.269 3.692 3.960 0.000 0.000 0.217 102 G HA3 -0.269 3.692 3.960 0.000 0.000 0.217 102 G C 0.810 175.666 174.900 -0.074 0.000 0.996 102 G CA 0.245 45.302 45.100 -0.072 0.000 0.632 102 G HN 0.628 nan 8.290 nan 0.000 0.503 103 N N 0.757 119.403 118.700 -0.091 0.000 2.187 103 N HA 0.030 4.770 4.740 0.000 0.000 0.212 103 N C 0.955 176.411 175.510 -0.089 0.000 1.152 103 N CA 0.648 53.646 53.050 -0.088 0.000 0.872 103 N CB -0.045 38.386 38.487 -0.094 0.000 1.025 103 N HN 0.302 nan 8.380 nan 0.000 0.514 104 N N 0.920 119.565 118.700 -0.092 0.000 2.727 104 N HA -0.197 4.543 4.740 0.000 0.000 0.249 104 N C -1.622 173.857 175.510 -0.053 0.000 1.048 104 N CA 1.091 54.104 53.050 -0.063 0.000 0.714 104 N CB -1.304 37.167 38.487 -0.027 0.000 0.959 104 N HN 0.444 nan 8.380 nan 0.000 0.544 105 S N -1.525 114.102 115.700 -0.122 0.000 2.596 105 S HA 0.809 5.279 4.470 0.000 0.000 0.270 105 S C -0.932 173.571 174.600 -0.162 0.000 1.155 105 S CA -0.984 57.187 58.200 -0.048 0.000 0.827 105 S CB 1.388 64.543 63.200 -0.076 0.000 1.130 105 S HN 0.115 nan 8.310 nan 0.000 0.467 106 F N 0.268 120.210 119.950 -0.013 0.000 2.551 106 F HA 0.623 5.150 4.527 0.000 0.000 0.316 106 F C -0.210 175.645 175.800 0.092 0.000 1.089 106 F CA -0.907 57.107 58.000 0.023 0.000 0.915 106 F CB 1.801 40.801 39.000 0.001 0.000 1.186 106 F HN 0.510 nan 8.300 nan 0.000 0.456 107 I N 4.067 124.794 120.570 0.263 0.000 2.385 107 I HA 0.363 4.533 4.170 0.000 0.000 0.294 107 I C -0.609 175.679 176.117 0.284 0.000 0.988 107 I CA -0.464 60.990 61.300 0.258 0.000 1.265 107 I CB 1.355 39.453 38.000 0.162 0.000 1.388 107 I HN 0.395 nan 8.210 nan 0.000 0.480 108 I N 6.294 127.027 120.570 0.271 0.000 2.405 108 I HA 0.434 4.604 4.170 0.000 0.000 0.280 108 I C 0.115 176.421 176.117 0.314 0.000 1.027 108 I CA -0.303 61.123 61.300 0.210 0.000 1.161 108 I CB 1.236 39.206 38.000 -0.051 0.000 1.300 108 I HN 0.562 nan 8.210 nan 0.000 0.463 109 A N 4.211 127.251 122.820 0.367 0.000 2.306 109 A HA 0.572 4.892 4.320 0.000 0.000 0.314 109 A C 0.157 177.975 177.584 0.389 0.000 1.164 109 A CA -0.434 51.797 52.037 0.322 0.000 0.822 109 A CB 1.281 20.407 19.000 0.211 0.000 1.130 109 A HN 0.588 nan 8.150 nan 0.000 0.496 110 S N 0.918 116.723 115.700 0.174 0.000 2.516 110 S HA 0.095 4.565 4.470 0.000 0.000 0.282 110 S C 0.805 175.361 174.600 -0.073 0.000 1.286 110 S CA -0.148 57.922 58.200 -0.218 0.000 1.066 110 S CB -0.152 62.813 63.200 -0.392 0.000 0.884 110 S HN 0.716 nan 8.310 nan 0.000 0.491 111 Y N 4.964 125.142 120.300 -0.202 0.000 2.274 111 Y HA -0.089 4.461 4.550 0.000 0.000 0.290 111 Y C 2.189 178.068 175.900 -0.035 0.000 1.145 111 Y CA 2.211 60.275 58.100 -0.062 0.000 1.203 111 Y CB -0.123 38.325 38.460 -0.021 0.000 0.984 111 Y HN 0.794 nan 8.280 nan 0.000 0.533 112 K N -0.000 120.403 120.400 0.005 0.000 2.057 112 K HA -0.172 4.148 4.320 0.000 0.000 0.206 112 K C 0.052 176.680 176.600 0.047 0.000 1.050 112 K CA 1.455 57.772 56.287 0.049 0.000 0.935 112 K CB -0.099 32.543 32.500 0.237 0.000 0.715 112 K HN 0.215 nan 8.250 nan 0.000 0.439 113 N N -0.201 118.527 118.700 0.048 0.000 2.675 113 N HA 0.211 4.951 4.740 0.000 0.000 0.254 113 N C -2.589 172.871 175.510 -0.084 0.000 1.224 113 N CA -1.951 51.096 53.050 -0.005 0.000 0.777 113 N CB 1.702 40.229 38.487 0.067 0.000 1.256 113 N HN -0.152 nan 8.380 nan 0.000 0.531 114 P HA -0.006 nan 4.420 nan 0.000 0.228 114 P C 0.636 177.937 177.300 0.000 0.000 1.151 114 P CA 0.746 63.836 63.100 -0.017 0.000 0.770 114 P CB 0.364 32.057 31.700 -0.012 0.000 0.786 115 N N -0.673 118.019 118.700 -0.014 0.000 2.348 115 N HA -0.078 4.662 4.740 0.000 0.000 0.185 115 N C 0.491 175.999 175.510 -0.002 0.000 1.019 115 N CA 0.855 53.906 53.050 0.002 0.000 0.880 115 N CB -0.455 38.035 38.487 0.006 0.000 0.965 115 N HN 0.248 nan 8.380 nan 0.000 0.437 116 L N 0.473 121.663 121.223 -0.055 0.000 2.317 116 L HA 0.510 4.851 4.340 0.000 0.000 0.281 116 L C -0.063 176.805 176.870 -0.004 0.000 1.024 116 L CA -1.015 53.781 54.840 -0.074 0.000 0.810 116 L CB 1.862 43.758 42.059 -0.272 0.000 1.240 116 L HN -0.175 nan 8.230 nan 0.000 0.427 117 V N 0.720 120.683 119.914 0.081 0.000 3.074 117 V HA 0.540 4.660 4.120 0.000 0.000 0.314 117 V C -0.174 176.043 176.094 0.205 0.000 1.117 117 V CA -1.102 61.305 62.300 0.178 0.000 1.014 117 V CB 2.003 33.947 31.823 0.201 0.000 1.057 117 V HN 0.569 nan 8.190 nan 0.000 0.438 118 L N 2.378 123.725 121.223 0.207 0.000 2.456 118 L HA 0.339 4.680 4.340 0.000 0.000 0.272 118 L C -0.750 176.383 176.870 0.439 0.000 1.189 118 L CA 0.204 55.147 54.840 0.172 0.000 0.846 118 L CB 0.327 42.299 42.059 -0.146 0.000 1.111 118 L HN 0.859 nan 8.230 nan 0.000 0.475 119 Y N 2.017 122.472 120.300 0.258 0.000 2.386 119 Y HA 0.555 5.105 4.550 0.000 0.000 0.334 119 Y C -0.266 175.798 175.900 0.274 0.000 1.002 119 Y CA -0.937 57.329 58.100 0.277 0.000 1.068 119 Y CB 1.585 40.125 38.460 0.134 0.000 1.203 119 Y HN 0.591 nan 8.280 nan 0.000 0.443 120 A N 4.687 127.624 122.820 0.196 0.000 2.302 120 A HA 0.238 4.558 4.320 0.000 0.000 0.295 120 A C -0.732 176.960 177.584 0.180 0.000 1.235 120 A CA -0.407 51.773 52.037 0.238 0.000 0.876 120 A CB 0.057 19.206 19.000 0.248 0.000 1.133 120 A HN 0.695 nan 8.150 nan 0.000 0.533 121 D N 3.343 123.874 120.400 0.218 0.000 2.441 121 D HA 0.145 4.785 4.640 0.000 0.000 0.221 121 D C 1.429 177.788 176.300 0.099 0.000 1.156 121 D CA 0.385 54.472 54.000 0.144 0.000 0.896 121 D CB 0.694 41.568 40.800 0.123 0.000 1.028 121 D HN 0.531 nan 8.370 nan 0.000 0.509 122 T N -0.241 114.369 114.554 0.094 0.000 3.118 122 T HA -0.017 4.333 4.350 0.000 0.000 0.260 122 T C 1.730 176.476 174.700 0.077 0.000 1.139 122 T CA 0.276 62.443 62.100 0.112 0.000 1.085 122 T CB 0.160 69.127 68.868 0.165 0.000 0.934 122 T HN 0.134 nan 8.240 nan 0.000 0.518 123 V N 1.491 121.434 119.914 0.049 0.000 2.379 123 V HA 0.183 4.303 4.120 0.000 0.000 0.243 123 V C 3.102 179.221 176.094 0.041 0.000 1.035 123 V CA 1.393 63.716 62.300 0.038 0.000 1.035 123 V CB -1.096 30.737 31.823 0.018 0.000 0.673 123 V HN 0.612 nan 8.190 nan 0.000 0.457 124 A N -1.126 121.719 122.820 0.041 0.000 2.167 124 A HA 0.001 4.321 4.320 0.000 0.000 0.214 124 A C 1.211 178.828 177.584 0.054 0.000 1.151 124 A CA 0.146 52.208 52.037 0.042 0.000 0.735 124 A CB -0.161 18.860 19.000 0.036 0.000 0.802 124 A HN 0.421 nan 8.150 nan 0.000 0.467 125 R N -0.467 120.074 120.500 0.068 0.000 3.423 125 R HA -0.165 4.175 4.340 0.000 0.000 0.271 125 R C -0.646 175.696 176.300 0.070 0.000 1.093 125 R CA 1.143 57.293 56.100 0.083 0.000 0.730 125 R CB -2.688 27.668 30.300 0.093 0.000 1.190 125 R HN 0.944 nan 8.270 nan 0.000 0.437 126 N N -0.870 117.864 118.700 0.057 0.000 3.157 126 N HA 0.603 5.343 4.740 0.000 0.000 0.291 126 N C -0.561 174.957 175.510 0.015 0.000 1.515 126 N CA -0.947 52.116 53.050 0.022 0.000 0.807 126 N CB 1.011 39.515 38.487 0.029 0.000 1.672 126 N HN 0.035 nan 8.380 nan 0.000 0.592 127 L N -0.496 120.702 121.223 -0.043 0.000 2.346 127 L HA 0.607 4.947 4.340 0.000 0.000 0.274 127 L C 0.002 176.896 176.870 0.041 0.000 1.007 127 L CA -0.665 54.152 54.840 -0.039 0.000 0.818 127 L CB 1.772 43.663 42.059 -0.280 0.000 1.284 127 L HN 0.555 nan 8.230 nan 0.000 0.424 128 K N 2.377 122.849 120.400 0.120 0.000 2.409 128 K HA 0.668 4.989 4.320 0.000 0.000 0.252 128 K C -1.431 175.252 176.600 0.138 0.000 1.036 128 K CA -0.874 55.487 56.287 0.125 0.000 0.871 128 K CB 2.320 34.871 32.500 0.085 0.000 1.374 128 K HN 0.328 nan 8.250 nan 0.000 0.459 129 L N 1.060 122.358 121.223 0.125 0.000 2.307 129 L HA 0.486 4.827 4.340 0.000 0.000 0.282 129 L C -0.238 176.688 176.870 0.093 0.000 1.051 129 L CA -0.330 54.549 54.840 0.065 0.000 0.804 129 L CB 1.743 43.697 42.059 -0.175 0.000 1.197 129 L HN 0.628 nan 8.230 nan 0.000 0.431 130 S N 0.684 116.428 115.700 0.074 0.000 2.607 130 S HA 0.579 5.049 4.470 0.000 0.000 0.273 130 S C -0.363 174.273 174.600 0.060 0.000 1.148 130 S CA -0.558 57.651 58.200 0.014 0.000 0.833 130 S CB 1.822 64.979 63.200 -0.070 0.000 1.130 130 S HN 0.701 nan 8.310 nan 0.000 0.470 131 T N 1.339 115.914 114.554 0.034 0.000 2.726 131 T HA 0.541 4.891 4.350 0.000 0.000 0.294 131 T C 0.141 174.898 174.700 0.095 0.000 1.013 131 T CA -0.439 61.693 62.100 0.054 0.000 0.996 131 T CB -0.115 68.772 68.868 0.033 0.000 1.016 131 T HN 0.374 nan 8.240 nan 0.000 0.529 132 L N 2.634 123.910 121.223 0.089 0.000 2.421 132 L HA 0.550 4.890 4.340 0.000 0.000 0.263 132 L C 0.565 177.492 176.870 0.095 0.000 1.122 132 L CA -0.224 54.678 54.840 0.104 0.000 0.804 132 L CB 0.611 42.718 42.059 0.081 0.000 1.150 132 L HN 1.071 nan 8.230 nan 0.000 0.457 133 N N -1.296 117.465 118.700 0.102 0.000 3.243 133 N HA 0.271 5.011 4.740 0.000 0.000 0.280 133 N C -0.621 174.924 175.510 0.058 0.000 1.545 133 N CA -0.775 52.325 53.050 0.083 0.000 0.854 133 N CB 0.443 38.997 38.487 0.113 0.000 1.612 133 N HN 0.261 nan 8.380 nan 0.000 0.577 134 N N -0.792 117.932 118.700 0.041 0.000 2.314 134 N HA 0.066 4.806 4.740 0.000 0.000 0.200 134 N C -0.314 175.190 175.510 -0.009 0.000 1.135 134 N CA 0.063 53.120 53.050 0.010 0.000 0.835 134 N CB -0.218 38.271 38.487 0.004 0.000 0.989 134 N HN 0.692 nan 8.380 nan 0.000 0.478 135 S N -0.145 115.562 115.700 0.012 0.000 2.645 135 S HA 0.250 4.720 4.470 0.000 0.000 0.266 135 S C 1.046 175.556 174.600 -0.151 0.000 1.258 135 S CA -0.476 57.708 58.200 -0.027 0.000 0.990 135 S CB 1.204 64.477 63.200 0.122 0.000 0.967 135 S HN 0.001 nan 8.310 nan 0.000 0.556 136 N N 0.013 118.525 118.700 -0.313 0.000 2.467 136 N HA 0.058 4.798 4.740 0.000 0.000 0.184 136 N C 0.583 175.747 175.510 -0.576 0.000 1.106 136 N CA 0.492 53.284 53.050 -0.430 0.000 0.892 136 N CB -0.483 37.730 38.487 -0.457 0.000 0.969 136 N HN 0.680 nan 8.380 nan 0.000 0.454 137 Y N 0.675 120.734 120.300 -0.403 0.000 2.509 137 Y HA 0.058 4.608 4.550 0.000 0.000 0.293 137 Y C 1.901 177.379 175.900 -0.704 0.000 1.133 137 Y CA 0.374 58.082 58.100 -0.654 0.000 1.283 137 Y CB -0.323 37.550 38.460 -0.978 0.000 1.001 137 Y HN 0.108 nan 8.280 nan 0.000 0.555 138 I N -2.648 117.727 120.570 -0.326 0.000 3.904 138 I HA 0.259 4.429 4.170 0.000 0.000 0.333 138 I C -0.140 175.846 176.117 -0.219 0.000 1.361 138 I CA -0.054 61.177 61.300 -0.115 0.000 1.116 138 I CB -0.013 38.041 38.000 0.089 0.000 1.028 138 I HN -0.218 nan 8.210 nan 0.000 0.398 139 K N 1.262 121.307 120.400 -0.591 0.000 2.259 139 K HA 0.681 5.001 4.320 0.000 0.000 0.252 139 K C -1.437 174.623 176.600 -0.899 0.000 0.936 139 K CA -0.514 55.488 56.287 -0.476 0.000 0.810 139 K CB 2.076 34.399 32.500 -0.296 0.000 1.143 139 K HN -0.043 nan 8.250 nan 0.000 0.427 140 F N 1.731 121.664 119.950 -0.029 0.000 2.578 140 F HA 0.452 4.979 4.527 0.000 0.000 0.311 140 F C -0.147 175.627 175.800 -0.044 0.000 1.094 140 F CA -0.892 57.053 58.000 -0.091 0.000 0.923 140 F CB 1.255 40.147 39.000 -0.180 0.000 1.230 140 F HN 0.200 nan 8.300 nan 0.000 0.450 141 I N 4.351 124.946 120.570 0.042 0.000 2.312 141 I HA 0.327 4.497 4.170 0.000 0.000 0.291 141 I C -0.619 175.468 176.117 -0.051 0.000 1.031 141 I CA -0.154 61.162 61.300 0.028 0.000 1.293 141 I CB 0.608 38.582 38.000 -0.044 0.000 1.403 141 I HN 0.392 nan 8.210 nan 0.000 0.484 142 I N 6.956 127.500 120.570 -0.043 0.000 2.354 142 I HA 0.377 4.547 4.170 0.000 0.000 0.286 142 I C -0.218 175.833 176.117 -0.110 0.000 1.007 142 I CA -0.291 60.853 61.300 -0.259 0.000 1.167 142 I CB 1.095 38.647 38.000 -0.747 0.000 1.320 142 I HN 0.597 nan 8.210 nan 0.000 0.458 143 E N 3.982 124.144 120.200 -0.064 0.000 2.340 143 E HA 0.172 4.522 4.350 0.000 0.000 0.273 143 E C -1.152 175.449 176.600 0.002 0.000 0.891 143 E CA -0.906 55.479 56.400 -0.026 0.000 0.757 143 E CB 2.225 31.912 29.700 -0.023 0.000 1.231 143 E HN 0.450 nan 8.360 nan 0.000 0.439 144 D N 1.740 122.127 120.400 -0.021 0.000 2.583 144 D HA -0.143 4.497 4.640 0.000 0.000 0.232 144 D C 0.798 177.102 176.300 0.007 0.000 1.128 144 D CA 0.677 54.673 54.000 -0.006 0.000 0.859 144 D CB 0.533 41.292 40.800 -0.069 0.000 1.169 144 D HN 0.556 nan 8.370 nan 0.000 0.481 145 Y N 3.731 124.055 120.300 0.041 0.000 2.333 145 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 145 Y C 1.838 177.766 175.900 0.047 0.000 1.144 145 Y CA 0.510 58.642 58.100 0.054 0.000 1.228 145 Y CB -0.205 38.289 38.460 0.058 0.000 0.985 145 Y HN 0.276 nan 8.280 nan 0.000 0.542 146 I N 1.256 121.502 120.570 -0.539 0.000 2.179 146 I HA -0.267 3.903 4.170 0.000 0.000 0.242 146 I C 2.495 178.569 176.117 -0.071 0.000 1.088 146 I CA 1.403 62.524 61.300 -0.298 0.000 1.357 146 I CB -1.143 36.699 38.000 -0.263 0.000 1.051 146 I HN 0.377 nan 8.210 nan 0.000 0.409 147 I N 0.381 120.899 120.570 -0.087 0.000 2.163 147 I HA -0.345 3.825 4.170 0.000 0.000 0.243 147 I C 2.861 178.954 176.117 -0.041 0.000 1.085 147 I CA 1.698 62.909 61.300 -0.148 0.000 1.347 147 I CB -0.445 37.215 38.000 -0.566 0.000 1.044 147 I HN 0.204 nan 8.210 nan 0.000 0.408 148 S N 0.495 116.198 115.700 0.005 0.000 2.359 148 S HA -0.233 4.238 4.470 0.000 0.000 0.224 148 S C 1.683 176.340 174.600 0.094 0.000 1.035 148 S CA 1.988 60.258 58.200 0.117 0.000 1.018 148 S CB -0.301 63.033 63.200 0.223 0.000 0.876 148 S HN 0.381 nan 8.310 nan 0.000 0.448 149 D N 0.733 121.158 120.400 0.042 0.000 2.219 149 D HA 0.031 4.671 4.640 0.000 0.000 0.205 149 D C 1.661 177.889 176.300 -0.121 0.000 0.970 149 D CA 0.788 54.761 54.000 -0.045 0.000 0.851 149 D CB -0.114 40.676 40.800 -0.016 0.000 0.943 149 D HN 0.401 nan 8.370 nan 0.000 0.488 150 L N -0.383 120.822 121.223 -0.031 0.000 2.513 150 L HA 0.106 4.446 4.340 0.000 0.000 0.222 150 L C 0.716 177.697 176.870 0.185 0.000 1.096 150 L CA -0.250 54.598 54.840 0.014 0.000 0.857 150 L CB 0.010 42.015 42.059 -0.089 0.000 1.026 150 L HN -0.135 nan 8.230 nan 0.000 0.469 151 N N 1.581 120.395 118.700 0.190 0.000 2.468 151 N HA -0.033 4.707 4.740 0.000 0.000 0.265 151 N C 0.109 175.742 175.510 0.206 0.000 1.199 151 N CA 0.549 53.731 53.050 0.220 0.000 0.928 151 N CB -0.042 38.548 38.487 0.172 0.000 1.059 151 N HN 0.151 nan 8.380 nan 0.000 0.467 152 N N 0.332 119.150 118.700 0.197 0.000 2.782 152 N HA -0.268 4.472 4.740 0.000 0.000 0.251 152 N C -1.172 174.466 175.510 0.212 0.000 1.101 152 N CA 0.339 53.485 53.050 0.159 0.000 0.764 152 N CB -1.531 37.029 38.487 0.121 0.000 1.122 152 N HN 0.377 nan 8.380 nan 0.000 0.561 153 F N 1.805 121.796 119.950 0.068 0.000 2.411 153 F HA 0.380 4.908 4.527 0.000 0.000 0.350 153 F C 0.406 176.254 175.800 0.079 0.000 1.114 153 F CA -0.385 57.651 58.000 0.060 0.000 1.135 153 F CB 0.922 39.947 39.000 0.041 0.000 1.120 153 F HN -0.144 nan 8.300 nan 0.000 0.495 154 T N 6.547 120.831 114.554 -0.451 0.000 2.767 154 T HA 0.509 4.859 4.350 0.000 0.000 0.288 154 T C -0.425 173.826 174.700 -0.747 0.000 0.963 154 T CA -0.297 61.574 62.100 -0.382 0.000 1.019 154 T CB -0.046 68.718 68.868 -0.174 0.000 0.923 154 T HN 0.776 nan 8.240 nan 0.000 0.468 155 C N 2.728 121.795 119.300 -0.389 0.000 3.154 155 C HA 0.903 5.363 4.460 0.000 0.000 0.312 155 C C -0.735 174.240 174.990 -0.025 0.000 1.349 155 C CA -1.408 57.427 59.018 -0.306 0.000 1.518 155 C CB 1.414 29.076 27.740 -0.131 0.000 1.934 155 C HN 0.979 nan 8.230 nan 0.000 0.462 156 K N 0.931 121.294 120.400 -0.061 0.000 2.208 156 K HA 0.857 5.177 4.320 0.000 0.000 0.247 156 K C -1.417 175.193 176.600 0.017 0.000 0.953 156 K CA -0.580 55.701 56.287 -0.010 0.000 0.837 156 K CB 1.521 33.823 32.500 -0.331 0.000 1.131 156 K HN 0.787 nan 8.250 nan 0.000 0.431 157 I N 1.757 122.358 120.570 0.052 0.000 2.439 157 I HA 0.197 4.367 4.170 0.000 0.000 0.285 157 I C -0.920 175.256 176.117 0.099 0.000 1.021 157 I CA -0.709 60.596 61.300 0.008 0.000 1.091 157 I CB 2.152 39.992 38.000 -0.267 0.000 1.242 157 I HN 0.623 nan 8.210 nan 0.000 0.439 158 S N 7.192 122.997 115.700 0.174 0.000 2.513 158 S HA 0.557 5.027 4.470 0.000 0.000 0.299 158 S C -2.583 172.184 174.600 0.278 0.000 1.087 158 S CA -1.312 57.006 58.200 0.198 0.000 1.012 158 S CB 2.094 65.338 63.200 0.074 0.000 1.044 158 S HN 0.384 nan 8.310 nan 0.000 0.485 159 P HA 0.205 nan 4.420 nan 0.000 0.275 159 P C 0.980 178.186 177.300 -0.158 0.000 1.227 159 P CA -0.474 62.503 63.100 -0.205 0.000 0.781 159 P CB 0.350 31.903 31.700 -0.246 0.000 0.906 160 I N 0.267 120.695 120.570 -0.236 0.000 2.567 160 I HA -0.191 3.980 4.170 0.000 0.000 0.257 160 I C 1.541 177.586 176.117 -0.120 0.000 1.184 160 I CA 1.264 62.479 61.300 -0.141 0.000 1.451 160 I CB -0.724 37.192 38.000 -0.139 0.000 1.089 160 I HN 0.134 nan 8.210 nan 0.000 0.441 161 L N 0.522 121.654 121.223 -0.152 0.000 2.465 161 L HA 0.068 4.408 4.340 0.000 0.000 0.224 161 L C 0.131 176.960 176.870 -0.068 0.000 1.145 161 L CA 0.801 55.576 54.840 -0.109 0.000 0.834 161 L CB -0.288 41.696 42.059 -0.125 0.000 0.944 161 L HN 0.362 nan 8.230 nan 0.000 0.451 162 D N -0.928 119.440 120.400 -0.054 0.000 2.312 162 D HA 0.132 4.772 4.640 0.000 0.000 0.229 162 D C 0.379 176.677 176.300 -0.004 0.000 1.337 162 D CA -0.179 53.808 54.000 -0.023 0.000 0.964 162 D CB 0.727 41.520 40.800 -0.012 0.000 1.456 162 D HN -0.101 nan 8.370 nan 0.000 0.547 163 L N 2.232 123.450 121.223 -0.009 0.000 2.551 163 L HA 0.087 4.427 4.340 0.000 0.000 0.228 163 L C 1.299 178.168 176.870 -0.002 0.000 1.153 163 L CA 0.583 55.419 54.840 -0.006 0.000 0.851 163 L CB -0.161 41.889 42.059 -0.015 0.000 0.959 163 L HN 0.224 nan 8.230 nan 0.000 0.451 164 N N -0.646 118.064 118.700 0.016 0.000 2.336 164 N HA 0.042 4.782 4.740 0.000 0.000 0.189 164 N C -0.087 175.472 175.510 0.082 0.000 1.113 164 N CA 0.183 53.259 53.050 0.044 0.000 0.858 164 N CB 0.444 38.954 38.487 0.039 0.000 0.970 164 N HN 0.246 nan 8.380 nan 0.000 0.471 165 K N 0.641 121.086 120.400 0.075 0.000 2.340 165 K HA 0.585 4.905 4.320 0.000 0.000 0.244 165 K C -0.915 175.774 176.600 0.148 0.000 0.973 165 K CA -0.932 55.423 56.287 0.115 0.000 0.828 165 K CB 2.753 35.297 32.500 0.074 0.000 1.226 165 K HN -0.202 nan 8.250 nan 0.000 0.437 166 V N -2.189 117.851 119.914 0.209 0.000 3.007 166 V HA 0.453 4.573 4.120 0.000 0.000 0.311 166 V C -0.390 175.845 176.094 0.235 0.000 1.120 166 V CA -1.153 61.280 62.300 0.222 0.000 0.980 166 V CB 1.712 33.707 31.823 0.288 0.000 1.033 166 V HN 0.429 nan 8.190 nan 0.000 0.429 167 V N 4.089 124.115 119.914 0.186 0.000 2.521 167 V HA 0.412 4.532 4.120 0.000 0.000 0.286 167 V C 0.292 176.614 176.094 0.379 0.000 1.034 167 V CA 0.481 62.862 62.300 0.134 0.000 1.045 167 V CB 0.374 32.055 31.823 -0.236 0.000 0.974 167 V HN 1.187 nan 8.190 nan 0.000 0.480 168 Q N 3.390 123.384 119.800 0.323 0.000 2.416 168 Q HA 0.572 4.912 4.340 0.000 0.000 0.281 168 Q C -0.834 175.295 176.000 0.215 0.000 1.067 168 Q CA -0.905 55.063 55.803 0.275 0.000 0.809 168 Q CB 1.981 30.802 28.738 0.139 0.000 1.418 168 Q HN 0.628 nan 8.270 nan 0.000 0.411 169 Q N 1.126 120.961 119.800 0.059 0.000 2.327 169 Q HA 0.169 4.509 4.340 0.000 0.000 0.254 169 Q C 0.110 176.087 176.000 -0.038 0.000 0.952 169 Q CA -0.205 55.603 55.803 0.009 0.000 0.884 169 Q CB 1.392 30.065 28.738 -0.107 0.000 1.224 169 Q HN 0.737 nan 8.270 nan 0.000 0.422 170 V N 2.973 122.871 119.914 -0.026 0.000 2.295 170 V HA -0.193 3.927 4.120 0.000 0.000 0.246 170 V C 0.383 176.415 176.094 -0.103 0.000 1.049 170 V CA 2.359 64.621 62.300 -0.064 0.000 1.024 170 V CB -0.691 31.109 31.823 -0.038 0.000 0.648 170 V HN 1.030 nan 8.190 nan 0.000 0.447 171 D N -4.423 115.929 120.400 -0.081 0.000 2.779 171 D HA 0.145 4.785 4.640 0.000 0.000 0.331 171 D C 0.388 176.644 176.300 -0.073 0.000 1.331 171 D CA -0.006 53.941 54.000 -0.089 0.000 0.866 171 D CB 1.501 42.250 40.800 -0.085 0.000 1.409 171 D HN -0.232 nan 8.370 nan 0.000 0.486 172 V N -0.240 119.632 119.914 -0.070 0.000 2.324 172 V HA -0.174 3.946 4.120 0.000 0.000 0.250 172 V C 1.733 177.801 176.094 -0.044 0.000 1.060 172 V CA 3.583 65.847 62.300 -0.060 0.000 1.042 172 V CB -0.724 31.067 31.823 -0.054 0.000 0.650 172 V HN 0.909 nan 8.190 nan 0.000 0.450 173 T N -2.922 111.610 114.554 -0.037 0.000 3.023 173 T HA 0.150 4.500 4.350 0.000 0.000 0.253 173 T C 0.708 175.395 174.700 -0.022 0.000 1.038 173 T CA 0.182 62.266 62.100 -0.026 0.000 0.962 173 T CB -0.364 68.490 68.868 -0.022 0.000 1.018 173 T HN 0.416 nan 8.240 nan 0.000 0.521 174 N N 1.808 120.492 118.700 -0.026 0.000 2.500 174 N HA 0.281 5.021 4.740 0.000 0.000 0.236 174 N C 0.466 175.969 175.510 -0.011 0.000 1.022 174 N CA -0.651 52.388 53.050 -0.018 0.000 0.935 174 N CB 0.615 39.088 38.487 -0.023 0.000 1.147 174 N HN 0.346 nan 8.380 nan 0.000 0.512 175 L N 1.437 122.662 121.223 0.003 0.000 2.591 175 L HA 0.160 4.500 4.340 0.000 0.000 0.228 175 L C 0.602 177.498 176.870 0.043 0.000 1.133 175 L CA -0.114 54.738 54.840 0.020 0.000 0.880 175 L CB -0.421 41.651 42.059 0.022 0.000 1.033 175 L HN 0.376 nan 8.230 nan 0.000 0.450 176 N N 0.627 119.346 118.700 0.033 0.000 2.416 176 N HA 0.125 4.865 4.740 0.000 0.000 0.246 176 N C -0.401 175.148 175.510 0.065 0.000 1.260 176 N CA 0.207 53.284 53.050 0.046 0.000 0.897 176 N CB 1.983 40.488 38.487 0.030 0.000 1.110 176 N HN -0.193 nan 8.380 nan 0.000 0.439 177 V N 2.284 122.243 119.914 0.076 0.000 2.444 177 V HA 0.372 4.492 4.120 0.000 0.000 0.294 177 V C -0.096 176.044 176.094 0.077 0.000 1.022 177 V CA -0.782 61.575 62.300 0.096 0.000 0.850 177 V CB 1.343 33.217 31.823 0.085 0.000 0.992 177 V HN 0.852 nan 8.190 nan 0.000 0.426 178 N N 4.062 122.822 118.700 0.099 0.000 3.157 178 N HA 0.590 5.330 4.740 0.000 0.000 0.291 178 N C -1.434 174.168 175.510 0.153 0.000 1.515 178 N CA -0.882 52.234 53.050 0.111 0.000 0.807 178 N CB 1.669 40.220 38.487 0.106 0.000 1.672 178 N HN 0.423 nan 8.380 nan 0.000 0.592 179 L N -0.161 121.165 121.223 0.171 0.000 2.307 179 L HA 0.638 4.978 4.340 0.000 0.000 0.282 179 L C -1.400 175.623 176.870 0.255 0.000 1.051 179 L CA -0.349 54.607 54.840 0.194 0.000 0.804 179 L CB 0.454 42.608 42.059 0.158 0.000 1.197 179 L HN 0.674 nan 8.230 nan 0.000 0.431 180 Y N 1.654 122.011 120.300 0.096 0.000 2.592 180 Y HA 0.333 4.883 4.550 0.000 0.000 0.334 180 Y C -0.070 175.886 175.900 0.092 0.000 1.136 180 Y CA -0.773 57.373 58.100 0.076 0.000 1.042 180 Y CB 1.704 40.198 38.460 0.057 0.000 1.325 180 Y HN 0.637 nan 8.280 nan 0.000 0.457 181 T N 4.606 119.095 114.554 -0.108 0.000 2.923 181 T HA -0.176 4.174 4.350 0.000 0.000 0.304 181 T C -0.206 174.627 174.700 0.221 0.000 1.044 181 T CA 0.265 62.384 62.100 0.032 0.000 1.141 181 T CB 0.135 68.943 68.868 -0.100 0.000 1.023 181 T HN 0.535 nan 8.240 nan 0.000 0.533 182 W N 5.137 126.426 121.300 -0.018 0.000 2.417 182 W HA 0.068 4.728 4.660 0.000 0.000 0.332 182 W C -0.252 176.148 176.519 -0.198 0.000 1.413 182 W CA -0.454 56.830 57.345 -0.103 0.000 1.299 182 W CB 0.300 29.661 29.460 -0.165 0.000 1.304 182 W HN 0.814 nan 8.180 nan 0.000 0.565 183 D N 4.148 124.075 120.400 -0.787 0.000 2.594 183 D HA -0.008 4.632 4.640 0.000 0.000 0.256 183 D C 0.070 175.939 176.300 -0.718 0.000 1.393 183 D CA -0.413 53.205 54.000 -0.635 0.000 0.797 183 D CB -0.986 39.715 40.800 -0.164 0.000 1.110 183 D HN 0.458 nan 8.370 nan 0.000 0.495 184 Y N -0.913 118.479 120.300 -1.512 0.000 4.881 184 Y HA -0.180 4.370 4.550 0.000 0.000 0.241 184 Y C 1.274 176.838 175.900 -0.560 0.000 0.985 184 Y CA 0.449 57.868 58.100 -1.134 0.000 1.976 184 Y CB -1.808 36.327 38.460 -0.543 0.000 1.528 184 Y HN 0.324 nan 8.280 nan 0.000 0.581 185 G N 0.186 108.766 108.800 -0.366 0.000 2.503 185 G HA2 0.369 4.329 3.960 0.000 0.000 0.257 185 G HA3 0.369 4.329 3.960 0.000 0.000 0.257 185 G C 0.733 175.565 174.900 -0.113 0.000 1.214 185 G CA -0.276 44.719 45.100 -0.174 0.000 0.839 185 G HN 0.367 nan 8.290 nan 0.000 0.559 186 R N 0.533 120.975 120.500 -0.097 0.000 2.120 186 R HA -0.130 4.210 4.340 0.000 0.000 0.234 186 R C 2.282 178.476 176.300 -0.178 0.000 1.123 186 R CA 1.420 57.460 56.100 -0.101 0.000 0.975 186 R CB -0.021 30.224 30.300 -0.092 0.000 0.866 186 R HN 0.750 nan 8.270 nan 0.000 0.446 187 N N 0.724 119.313 118.700 -0.185 0.000 2.520 187 N HA -0.189 4.551 4.740 0.000 0.000 0.185 187 N C 0.816 176.152 175.510 -0.290 0.000 1.068 187 N CA 1.080 53.977 53.050 -0.254 0.000 0.911 187 N CB -0.032 38.345 38.487 -0.183 0.000 0.961 187 N HN 0.392 nan 8.380 nan 0.000 0.446 188 Q N -0.427 119.283 119.800 -0.150 0.000 2.219 188 Q HA 0.238 4.578 4.340 0.000 0.000 0.209 188 Q C -0.330 175.721 176.000 0.085 0.000 0.854 188 Q CA 0.090 55.921 55.803 0.046 0.000 0.960 188 Q CB 0.733 29.602 28.738 0.217 0.000 1.116 188 Q HN 0.339 nan 8.270 nan 0.000 0.500 189 K N 0.204 120.503 120.400 -0.169 0.000 2.259 189 K HA 0.422 4.742 4.320 0.000 0.000 0.252 189 K C -1.487 174.895 176.600 -0.363 0.000 0.936 189 K CA -0.474 55.760 56.287 -0.089 0.000 0.810 189 K CB 1.452 33.967 32.500 0.024 0.000 1.143 189 K HN -0.095 nan 8.250 nan 0.000 0.427 190 W N 0.570 121.889 121.300 0.032 0.000 2.785 190 W HA 0.298 4.958 4.660 0.000 0.000 0.333 190 W C -0.480 176.078 176.519 0.065 0.000 1.062 190 W CA -0.612 56.780 57.345 0.078 0.000 1.233 190 W CB 2.010 31.536 29.460 0.111 0.000 1.413 190 W HN 0.280 nan 8.180 nan 0.000 0.489 191 T N 4.282 119.031 114.554 0.324 0.000 2.743 191 T HA 0.463 4.813 4.350 0.000 0.000 0.292 191 T C 0.011 174.880 174.700 0.281 0.000 0.972 191 T CA -0.475 61.755 62.100 0.216 0.000 0.967 191 T CB 0.270 69.211 68.868 0.122 0.000 0.926 191 T HN 0.130 nan 8.240 nan 0.000 0.459 192 I N 4.117 124.794 120.570 0.178 0.000 2.441 192 I HA 0.323 4.493 4.170 0.000 0.000 0.287 192 I C 0.745 176.972 176.117 0.184 0.000 1.049 192 I CA -0.139 61.208 61.300 0.078 0.000 1.381 192 I CB 0.541 38.538 38.000 -0.004 0.000 1.409 192 I HN 0.334 nan 8.210 nan 0.000 0.523 193 R N 5.474 126.113 120.500 0.231 0.000 2.483 193 R HA 0.294 4.634 4.340 0.000 0.000 0.303 193 R C -1.353 175.110 176.300 0.271 0.000 0.987 193 R CA -0.931 55.320 56.100 0.251 0.000 0.881 193 R CB 2.030 32.470 30.300 0.234 0.000 1.177 193 R HN 0.434 nan 8.270 nan 0.000 0.451 194 Y N 3.014 123.362 120.300 0.079 0.000 2.359 194 Y HA 0.119 4.669 4.550 0.000 0.000 0.334 194 Y C -0.023 175.859 175.900 -0.030 0.000 1.058 194 Y CA -0.237 57.792 58.100 -0.118 0.000 1.244 194 Y CB 0.707 39.007 38.460 -0.267 0.000 1.187 194 Y HN 0.445 nan 8.280 nan 0.000 0.510 195 N N 5.468 123.869 118.700 -0.498 0.000 2.457 195 N HA 0.051 4.791 4.740 0.000 0.000 0.250 195 N C 0.391 175.549 175.510 -0.587 0.000 0.982 195 N CA -0.194 52.661 53.050 -0.325 0.000 0.941 195 N CB 0.964 39.410 38.487 -0.069 0.000 1.120 195 N HN 0.757 nan 8.380 nan 0.000 0.505 196 E N 3.262 123.294 120.200 -0.279 0.000 2.077 196 E HA -0.188 4.162 4.350 0.000 0.000 0.193 196 E C 0.864 177.363 176.600 -0.169 0.000 0.989 196 E CA 1.538 57.849 56.400 -0.148 0.000 0.800 196 E CB 0.118 29.810 29.700 -0.014 0.000 0.746 196 E HN 0.656 nan 8.360 nan 0.000 0.452 197 E N 0.730 120.832 120.200 -0.162 0.000 2.077 197 E HA -0.090 4.260 4.350 0.000 0.000 0.193 197 E C 1.863 178.339 176.600 -0.206 0.000 0.989 197 E CA 0.957 57.267 56.400 -0.149 0.000 0.800 197 E CB 0.036 29.661 29.700 -0.125 0.000 0.746 197 E HN 0.013 nan 8.360 nan 0.000 0.452 198 K N -0.664 119.552 120.400 -0.307 0.000 2.400 198 K HA 0.232 4.552 4.320 0.000 0.000 0.194 198 K C 0.360 176.766 176.600 -0.322 0.000 1.033 198 K CA 0.634 56.690 56.287 -0.386 0.000 1.021 198 K CB 0.478 32.564 32.500 -0.690 0.000 0.808 198 K HN 0.117 nan 8.250 nan 0.000 0.505 199 A N 0.836 123.442 122.820 -0.356 0.000 2.687 199 A HA -0.138 4.182 4.320 0.000 0.000 0.299 199 A C 0.252 177.681 177.584 -0.257 0.000 1.497 199 A CA 1.014 52.890 52.037 -0.269 0.000 0.751 199 A CB -1.818 17.151 19.000 -0.051 0.000 1.048 199 A HN 0.419 nan 8.150 nan 0.000 0.464 200 A N -1.529 120.975 122.820 -0.528 0.000 2.599 200 A HA 0.805 5.125 4.320 0.000 0.000 0.290 200 A C -0.758 176.708 177.584 -0.195 0.000 1.101 200 A CA -0.539 51.407 52.037 -0.151 0.000 0.674 200 A CB 0.724 19.763 19.000 0.065 0.000 1.277 200 A HN 1.115 nan 8.150 nan 0.000 0.419 201 Y N 0.255 120.658 120.300 0.172 0.000 2.496 201 Y HA 0.634 5.184 4.550 0.000 0.000 0.331 201 Y C 0.618 176.556 175.900 0.065 0.000 1.140 201 Y CA -0.386 57.774 58.100 0.099 0.000 1.166 201 Y CB 1.636 40.067 38.460 -0.048 0.000 1.249 201 Y HN 0.660 nan 8.280 nan 0.000 0.479 202 Q N 1.164 121.027 119.800 0.105 0.000 2.394 202 Q HA 0.480 4.821 4.340 0.000 0.000 0.273 202 Q C -1.847 174.054 176.000 -0.166 0.000 1.089 202 Q CA -0.909 54.871 55.803 -0.037 0.000 0.812 202 Q CB 2.517 31.142 28.738 -0.189 0.000 1.353 202 Q HN 0.532 nan 8.270 nan 0.000 0.438 203 F N 1.523 121.469 119.950 -0.006 0.000 2.375 203 F HA 0.403 4.930 4.527 0.000 0.000 0.361 203 F C -0.557 175.352 175.800 0.182 0.000 1.117 203 F CA -0.550 57.491 58.000 0.069 0.000 1.037 203 F CB 0.634 39.471 39.000 -0.272 0.000 1.192 203 F HN 0.391 nan 8.300 nan 0.000 0.452 204 F N 2.820 123.000 119.950 0.382 0.000 2.411 204 F HA 0.202 4.729 4.527 0.000 0.000 0.355 204 F C 0.803 176.739 175.800 0.227 0.000 1.117 204 F CA -0.592 57.569 58.000 0.268 0.000 1.139 204 F CB 0.562 39.638 39.000 0.127 0.000 1.120 204 F HN 0.433 nan 8.300 nan 0.000 0.493 205 N N 1.855 120.652 118.700 0.162 0.000 2.497 205 N HA -0.054 4.686 4.740 0.000 0.000 0.268 205 N C 1.134 176.535 175.510 -0.181 0.000 1.171 205 N CA 0.365 53.175 53.050 -0.401 0.000 0.948 205 N CB 1.321 39.409 38.487 -0.665 0.000 1.069 205 N HN 0.793 nan 8.380 nan 0.000 0.460 206 T N 1.215 115.625 114.554 -0.240 0.000 3.118 206 T HA -0.038 4.312 4.350 0.000 0.000 0.260 206 T C 1.770 176.407 174.700 -0.106 0.000 1.139 206 T CA 0.183 62.217 62.100 -0.109 0.000 1.085 206 T CB -0.069 68.748 68.868 -0.085 0.000 0.934 206 T HN 0.487 nan 8.240 nan 0.000 0.518 207 I N -0.132 120.345 120.570 -0.154 0.000 2.830 207 I HA 0.290 4.460 4.170 0.000 0.000 0.263 207 I C 0.041 176.115 176.117 -0.070 0.000 1.230 207 I CA 0.369 61.601 61.300 -0.113 0.000 1.480 207 I CB -0.053 37.865 38.000 -0.137 0.000 1.095 207 I HN 0.216 nan 8.210 nan 0.000 0.455 208 L N -1.654 119.538 121.223 -0.052 0.000 2.286 208 L HA 0.351 4.691 4.340 0.000 0.000 0.265 208 L C 1.366 178.255 176.870 0.031 0.000 1.012 208 L CA 0.198 55.033 54.840 -0.007 0.000 0.818 208 L CB 1.343 43.405 42.059 0.004 0.000 1.337 208 L HN -0.110 nan 8.230 nan 0.000 0.438 209 S N 0.652 116.379 115.700 0.044 0.000 2.406 209 S HA 0.004 4.474 4.470 0.000 0.000 0.224 209 S C 0.911 175.589 174.600 0.130 0.000 1.030 209 S CA 1.230 59.463 58.200 0.054 0.000 0.958 209 S CB -0.018 63.201 63.200 0.031 0.000 0.811 209 S HN 0.682 nan 8.310 nan 0.000 0.489 210 N N 0.268 119.076 118.700 0.179 0.000 2.475 210 N HA 0.292 5.032 4.740 0.000 0.000 0.272 210 N C -0.528 175.110 175.510 0.214 0.000 1.482 210 N CA 0.157 53.381 53.050 0.290 0.000 0.863 210 N CB 1.058 39.653 38.487 0.180 0.000 1.400 210 N HN 0.315 nan 8.380 nan 0.000 0.489 211 G N 0.519 109.419 108.800 0.167 0.000 2.335 211 G HA2 0.517 4.477 3.960 0.000 0.000 0.316 211 G HA3 0.517 4.477 3.960 0.000 0.000 0.316 211 G C -0.283 174.597 174.900 -0.032 0.000 1.129 211 G CA -0.397 44.732 45.100 0.049 0.000 0.899 211 G HN 0.131 nan 8.290 nan 0.000 0.448 212 V N 1.511 121.351 119.914 -0.122 0.000 2.769 212 V HA 0.697 4.817 4.120 0.000 0.000 0.312 212 V C 0.013 176.154 176.094 0.079 0.000 1.061 212 V CA -1.513 60.684 62.300 -0.172 0.000 0.931 212 V CB 1.667 33.193 31.823 -0.496 0.000 1.010 212 V HN 0.629 nan 8.190 nan 0.000 0.433 213 L N 3.708 125.040 121.223 0.181 0.000 2.513 213 L HA 0.518 4.858 4.340 0.000 0.000 0.272 213 L C 0.287 177.385 176.870 0.380 0.000 1.187 213 L CA 1.644 56.574 54.840 0.149 0.000 0.895 213 L CB 0.303 42.189 42.059 -0.289 0.000 1.147 213 L HN 1.069 nan 8.230 nan 0.000 0.483 214 T N 4.209 118.975 114.554 0.353 0.000 2.912 214 T HA 0.187 4.537 4.350 0.000 0.000 0.299 214 T C -1.446 173.517 174.700 0.439 0.000 1.052 214 T CA -0.361 61.952 62.100 0.356 0.000 0.996 214 T CB 0.838 69.803 68.868 0.162 0.000 1.070 214 T HN 0.558 nan 8.240 nan 0.000 0.465 215 W N 5.573 126.974 121.300 0.170 0.000 2.388 215 W HA 0.407 5.067 4.660 0.000 0.000 0.308 215 W C -0.853 175.743 176.519 0.128 0.000 1.263 215 W CA -1.756 55.682 57.345 0.155 0.000 1.286 215 W CB -0.064 29.434 29.460 0.063 0.000 1.294 215 W HN 0.404 nan 8.180 nan 0.000 0.493 216 I N 10.419 131.114 120.570 0.208 0.000 2.213 216 I HA -0.057 4.114 4.170 0.000 0.000 0.295 216 I C 0.978 176.905 176.117 -0.317 0.000 1.172 216 I CA -0.430 60.791 61.300 -0.132 0.000 1.443 216 I CB -1.771 36.210 38.000 -0.032 0.000 1.491 216 I HN 0.489 nan 8.210 nan 0.000 0.652 217 F N 2.199 121.714 119.950 -0.726 0.000 2.451 217 F HA -0.081 4.446 4.527 0.000 0.000 0.299 217 F C 2.194 177.780 175.800 -0.356 0.000 1.101 217 F CA 0.657 58.098 58.000 -0.932 0.000 1.436 217 F CB -0.975 36.998 39.000 -1.711 0.000 1.074 217 F HN 0.370 nan 8.300 nan 0.000 0.553 218 S N -0.621 114.696 115.700 -0.638 0.000 2.507 218 S HA -0.112 4.358 4.470 0.000 0.000 0.235 218 S C 0.949 175.472 174.600 -0.128 0.000 0.988 218 S CA 0.716 58.723 58.200 -0.322 0.000 0.944 218 S CB -0.644 62.319 63.200 -0.396 0.000 0.762 218 S HN 0.482 nan 8.310 nan 0.000 0.526 219 N N 0.922 119.573 118.700 -0.081 0.000 2.723 219 N HA 0.365 5.105 4.740 0.000 0.000 0.290 219 N C 0.803 176.388 175.510 0.124 0.000 1.882 219 N CA 0.533 53.594 53.050 0.018 0.000 0.851 219 N CB 0.295 38.784 38.487 0.004 0.000 1.234 219 N HN 0.402 nan 8.380 nan 0.000 0.491 220 G N 2.282 111.183 108.800 0.168 0.000 2.629 220 G HA2 -0.386 3.574 3.960 0.000 0.000 0.313 220 G HA3 -0.386 3.574 3.960 0.000 0.000 0.313 220 G C 0.528 175.716 174.900 0.479 0.000 1.217 220 G CA 0.403 45.666 45.100 0.271 0.000 0.994 220 G HN 0.531 nan 8.290 nan 0.000 0.549 221 N N 1.672 120.620 118.700 0.413 0.000 2.235 221 N HA 0.175 4.915 4.740 0.000 0.000 0.209 221 N C 0.497 176.235 175.510 0.381 0.000 1.122 221 N CA 0.782 54.090 53.050 0.430 0.000 0.845 221 N CB 0.291 38.982 38.487 0.340 0.000 1.004 221 N HN 0.545 nan 8.380 nan 0.000 0.499 222 T N 0.957 115.726 114.554 0.358 0.000 2.928 222 T HA 0.142 4.492 4.350 0.000 0.000 0.305 222 T C 0.411 175.307 174.700 0.326 0.000 1.035 222 T CA 0.226 62.480 62.100 0.258 0.000 1.145 222 T CB 1.389 70.356 68.868 0.166 0.000 0.963 222 T HN -0.217 nan 8.240 nan 0.000 0.545 223 V N 5.202 125.252 119.914 0.226 0.000 2.487 223 V HA 0.575 4.695 4.120 0.000 0.000 0.298 223 V C 0.190 176.370 176.094 0.143 0.000 1.028 223 V CA -0.758 61.676 62.300 0.222 0.000 0.860 223 V CB 1.713 33.632 31.823 0.161 0.000 0.991 223 V HN 0.760 nan 8.190 nan 0.000 0.427 224 R N 2.377 122.965 120.500 0.147 0.000 2.855 224 R HA 0.708 5.048 4.340 0.000 0.000 0.266 224 R C -1.460 174.918 176.300 0.129 0.000 1.034 224 R CA -0.917 55.250 56.100 0.111 0.000 0.944 224 R CB 2.490 32.835 30.300 0.076 0.000 1.219 224 R HN 0.451 nan 8.270 nan 0.000 0.474 225 V N 1.613 121.603 119.914 0.127 0.000 2.649 225 V HA 0.305 4.425 4.120 0.000 0.000 0.292 225 V C 0.213 176.349 176.094 0.070 0.000 1.055 225 V CA 0.029 62.406 62.300 0.129 0.000 1.023 225 V CB 1.246 33.146 31.823 0.129 0.000 0.992 225 V HN 0.949 nan 8.190 nan 0.000 0.480 226 S N 2.199 117.929 115.700 0.050 0.000 2.579 226 S HA 0.537 5.007 4.470 0.000 0.000 0.272 226 S C -0.446 174.156 174.600 0.003 0.000 1.141 226 S CA -0.446 57.767 58.200 0.020 0.000 0.843 226 S CB 1.715 64.922 63.200 0.011 0.000 1.122 226 S HN 1.001 nan 8.310 nan 0.000 0.468 227 S N 1.165 116.869 115.700 0.007 0.000 2.560 227 S HA 0.306 4.776 4.470 0.000 0.000 0.284 227 S C 0.239 174.843 174.600 0.008 0.000 1.327 227 S CA -0.065 58.145 58.200 0.017 0.000 1.055 227 S CB 0.326 63.540 63.200 0.024 0.000 0.868 227 S HN 1.124 nan 8.310 nan 0.000 0.506 228 S N 2.976 118.691 115.700 0.026 0.000 2.835 228 S HA 0.268 4.738 4.470 0.000 0.000 0.286 228 S C 0.563 175.212 174.600 0.081 0.000 1.194 228 S CA -0.817 57.402 58.200 0.033 0.000 1.031 228 S CB -0.964 62.255 63.200 0.032 0.000 1.216 228 S HN 0.841 nan 8.310 nan 0.000 0.502 229 N N 2.923 121.658 118.700 0.059 0.000 2.280 229 N HA 0.251 4.991 4.740 0.000 0.000 0.192 229 N C -0.378 175.170 175.510 0.063 0.000 1.109 229 N CA -0.309 52.776 53.050 0.057 0.000 0.855 229 N CB 0.284 38.794 38.487 0.038 0.000 0.974 229 N HN 0.578 nan 8.380 nan 0.000 0.482 230 D N -3.140 117.310 120.400 0.083 0.000 2.722 230 D HA 0.335 4.975 4.640 0.000 0.000 0.231 230 D C -0.587 175.799 176.300 0.143 0.000 1.218 230 D CA -0.245 53.807 54.000 0.087 0.000 0.753 230 D CB 0.440 41.280 40.800 0.066 0.000 1.471 230 D HN -0.047 nan 8.370 nan 0.000 0.455 231 Q N 1.216 121.090 119.800 0.124 0.000 2.247 231 Q HA 0.176 4.516 4.340 0.000 0.000 0.204 231 Q C 0.586 176.618 176.000 0.053 0.000 0.872 231 Q CA 0.370 56.261 55.803 0.147 0.000 0.951 231 Q CB -0.300 nan 28.738 nan 0.000 1.099 231 Q HN 0.473 nan 8.270 nan 0.000 0.501 232 N N 0.522 119.263 118.700 0.068 0.000 2.405 232 N HA -0.018 4.722 4.740 0.000 0.000 0.175 232 N C 0.039 175.576 175.510 0.046 0.000 1.051 232 N CA 0.241 53.304 53.050 0.021 0.000 0.899 232 N CB 0.295 38.791 38.487 0.014 0.000 1.000 232 N HN 0.465 nan 8.380 nan 0.000 0.451 233 N N 2.013 120.785 118.700 0.121 0.000 2.482 233 N HA 0.036 4.776 4.740 0.000 0.000 0.242 233 N C 0.069 175.695 175.510 0.193 0.000 1.100 233 N CA -0.048 53.079 53.050 0.128 0.000 0.946 233 N CB 0.447 39.003 38.487 0.115 0.000 1.227 233 N HN -0.122 nan 8.380 nan 0.000 0.508 234 D N 2.433 122.887 120.400 0.090 0.000 2.228 234 D HA -0.156 4.485 4.640 0.000 0.000 0.203 234 D C 1.382 177.732 176.300 0.084 0.000 0.988 234 D CA 1.091 55.135 54.000 0.074 0.000 0.864 234 D CB -0.030 40.740 40.800 -0.050 0.000 0.928 234 D HN 0.684 nan 8.370 nan 0.000 0.469 235 A N 0.307 123.163 122.820 0.060 0.000 2.172 235 A HA -0.149 4.171 4.320 0.000 0.000 0.216 235 A C 1.806 179.350 177.584 -0.068 0.000 1.154 235 A CA 0.816 52.872 52.037 0.033 0.000 0.701 235 A CB -0.321 18.798 19.000 0.198 0.000 0.789 235 A HN 0.240 nan 8.150 nan 0.000 0.465 236 Q N -1.601 118.188 119.800 -0.018 0.000 2.365 236 Q HA 0.130 4.470 4.340 0.000 0.000 0.203 236 Q C -0.988 174.794 176.000 -0.364 0.000 0.929 236 Q CA 0.166 55.889 55.803 -0.133 0.000 0.948 236 Q CB 0.156 28.779 28.738 -0.192 0.000 1.043 236 Q HN 0.780 nan 8.270 nan 0.000 0.505 237 Y N -1.176 118.975 120.300 -0.249 0.000 2.524 237 Y HA 0.429 4.979 4.550 0.000 0.000 0.344 237 Y C -0.842 174.820 175.900 -0.397 0.000 1.012 237 Y CA -1.085 56.928 58.100 -0.145 0.000 1.068 237 Y CB 1.381 39.789 38.460 -0.087 0.000 1.249 237 Y HN -0.042 nan 8.280 nan 0.000 0.468 238 W N 2.357 123.823 121.300 0.276 0.000 3.127 238 W HA 0.708 5.368 4.660 0.000 0.000 0.330 238 W C -1.696 174.994 176.519 0.285 0.000 1.187 238 W CA -0.788 56.699 57.345 0.236 0.000 1.198 238 W CB 1.138 30.766 29.460 0.280 0.000 1.408 238 W HN 0.146 nan 8.180 nan 0.000 0.529 239 L N 3.551 125.037 121.223 0.439 0.000 2.307 239 L HA 0.585 4.925 4.340 0.000 0.000 0.282 239 L C -0.236 176.810 176.870 0.294 0.000 1.051 239 L CA -0.902 54.171 54.840 0.387 0.000 0.804 239 L CB 0.886 43.090 42.059 0.242 0.000 1.197 239 L HN 0.304 nan 8.230 nan 0.000 0.431 240 I N 3.562 124.272 120.570 0.234 0.000 2.354 240 I HA 0.255 4.425 4.170 0.000 0.000 0.286 240 I C -0.611 175.591 176.117 0.142 0.000 1.007 240 I CA -0.427 60.878 61.300 0.008 0.000 1.167 240 I CB 1.028 38.715 38.000 -0.521 0.000 1.320 240 I HN 0.584 nan 8.210 nan 0.000 0.458 241 N N 8.520 127.345 118.700 0.209 0.000 2.444 241 N HA 0.345 5.086 4.740 0.000 0.000 0.262 241 N C -2.653 173.020 175.510 0.272 0.000 0.974 241 N CA -1.424 51.758 53.050 0.221 0.000 0.933 241 N CB 1.619 40.220 38.487 0.190 0.000 1.137 241 N HN 0.254 nan 8.380 nan 0.000 0.498 242 P HA 0.054 nan 4.420 nan 0.000 0.271 242 P C -0.007 177.271 177.300 -0.037 0.000 1.216 242 P CA -0.198 62.893 63.100 -0.015 0.000 0.771 242 P CB 0.948 32.620 31.700 -0.046 0.000 0.864 243 V N 3.091 122.930 119.914 -0.125 0.000 2.488 243 V HA 0.067 4.187 4.120 0.000 0.000 0.277 243 V C 1.308 177.362 176.094 -0.066 0.000 1.046 243 V CA -0.037 62.230 62.300 -0.054 0.000 0.986 243 V CB 0.677 32.469 31.823 -0.053 0.000 0.989 243 V HN 0.669 nan 8.190 nan 0.000 0.475 244 S N 4.009 119.696 115.700 -0.022 0.000 2.563 244 S HA 0.039 4.509 4.470 0.000 0.000 0.284 244 S C 0.493 175.076 174.600 -0.028 0.000 1.331 244 S CA 0.061 58.253 58.200 -0.014 0.000 1.047 244 S CB -0.171 63.031 63.200 0.004 0.000 0.859 244 S HN 0.958 nan 8.310 nan 0.000 0.514 245 D N 1.077 121.462 120.400 -0.025 0.000 2.746 245 D HA -0.122 4.519 4.640 0.000 0.000 0.236 245 D C 0.116 176.392 176.300 -0.041 0.000 1.129 245 D CA 1.567 55.550 54.000 -0.028 0.000 0.691 245 D CB -2.022 38.764 40.800 -0.023 0.000 1.077 245 D HN 0.802 nan 8.370 nan 0.000 0.432 246 T N -4.471 110.048 114.554 -0.058 0.000 2.865 246 T HA 0.511 4.861 4.350 0.000 0.000 0.294 246 T C 0.584 175.240 174.700 -0.074 0.000 1.119 246 T CA -0.473 61.583 62.100 -0.073 0.000 1.007 246 T CB 2.854 71.658 68.868 -0.108 0.000 1.225 246 T HN -0.207 nan 8.240 nan 0.000 0.515 247 D N 0.112 120.474 120.400 -0.063 0.000 2.149 247 D HA 0.014 4.655 4.640 0.000 0.000 0.206 247 D C 0.946 177.209 176.300 -0.062 0.000 0.967 247 D CA 1.146 55.122 54.000 -0.039 0.000 0.848 247 D CB 0.311 41.104 40.800 -0.013 0.000 0.998 247 D HN 0.859 nan 8.370 nan 0.000 0.474 248 E N -1.011 119.134 120.200 -0.091 0.000 3.956 248 E HA 0.192 4.542 4.350 0.000 0.000 0.177 248 E C -0.953 175.574 176.600 -0.122 0.000 1.028 248 E CA -0.483 55.883 56.400 -0.057 0.000 1.463 248 E CB 0.095 29.861 29.700 0.110 0.000 1.145 248 E HN -0.124 nan 8.360 nan 0.000 0.423 249 T N 0.825 115.159 114.554 -0.366 0.000 2.823 249 T HA 0.554 4.904 4.350 0.000 0.000 0.279 249 T C -1.189 173.236 174.700 -0.459 0.000 0.998 249 T CA -0.179 61.791 62.100 -0.218 0.000 0.994 249 T CB 0.752 69.550 68.868 -0.117 0.000 0.960 249 T HN 0.162 nan 8.240 nan 0.000 0.448 250 Y N 0.281 120.632 120.300 0.085 0.000 2.588 250 Y HA 0.548 5.099 4.550 0.000 0.000 0.343 250 Y C 0.654 176.650 175.900 0.159 0.000 1.065 250 Y CA -1.249 56.909 58.100 0.097 0.000 1.038 250 Y CB 1.809 40.313 38.460 0.073 0.000 1.297 250 Y HN 0.690 nan 8.280 nan 0.000 0.467 251 T N -0.424 114.314 114.554 0.306 0.000 2.929 251 T HA 0.813 5.163 4.350 0.000 0.000 0.284 251 T C -0.745 174.051 174.700 0.160 0.000 1.014 251 T CA -0.635 61.619 62.100 0.256 0.000 1.051 251 T CB 1.029 70.022 68.868 0.209 0.000 1.028 251 T HN 0.481 nan 8.240 nan 0.000 0.485 252 I N 2.782 123.402 120.570 0.084 0.000 2.448 252 I HA 0.323 4.493 4.170 0.000 0.000 0.281 252 I C 0.219 176.381 176.117 0.074 0.000 1.027 252 I CA -0.772 60.540 61.300 0.021 0.000 1.111 252 I CB 1.840 39.681 38.000 -0.265 0.000 1.236 252 I HN 0.910 nan 8.210 nan 0.000 0.452 253 T N 1.416 116.039 114.554 0.115 0.000 2.895 253 T HA 0.359 4.709 4.350 0.000 0.000 0.283 253 T C -0.260 174.570 174.700 0.216 0.000 1.014 253 T CA -0.877 61.251 62.100 0.047 0.000 1.037 253 T CB 2.187 70.944 68.868 -0.184 0.000 1.006 253 T HN 0.425 nan 8.240 nan 0.000 0.468 254 N N 1.399 120.089 118.700 -0.016 0.000 2.499 254 N HA 0.102 4.842 4.740 0.000 0.000 0.281 254 N C 0.758 176.163 175.510 -0.174 0.000 1.098 254 N CA -0.514 52.315 53.050 -0.368 0.000 0.979 254 N CB 1.430 39.598 38.487 -0.530 0.000 1.121 254 N HN 0.614 nan 8.380 nan 0.000 0.466 255 L N 5.073 126.186 121.223 -0.184 0.000 2.131 255 L HA -0.045 4.296 4.340 0.000 0.000 0.210 255 L C 2.487 179.327 176.870 -0.050 0.000 1.092 255 L CA 1.506 56.308 54.840 -0.062 0.000 0.759 255 L CB -0.436 41.606 42.059 -0.028 0.000 0.903 255 L HN 0.640 nan 8.230 nan 0.000 0.435 256 R N -0.842 119.634 120.500 -0.039 0.000 2.096 256 R HA -0.112 4.228 4.340 0.000 0.000 0.235 256 R C -0.169 176.149 176.300 0.029 0.000 1.127 256 R CA 1.440 57.523 56.100 -0.027 0.000 0.968 256 R CB 0.087 30.349 30.300 -0.063 0.000 0.861 256 R HN 0.353 nan 8.270 nan 0.000 0.440 257 D N -0.797 119.654 120.400 0.084 0.000 2.365 257 D HA 0.009 4.649 4.640 0.000 0.000 0.235 257 D C -0.029 176.258 176.300 -0.022 0.000 1.368 257 D CA -0.161 53.870 54.000 0.051 0.000 1.001 257 D CB 1.599 42.483 40.800 0.140 0.000 1.364 257 D HN 0.137 nan 8.370 nan 0.000 0.577 258 T N -0.739 113.811 114.554 -0.006 0.000 3.160 258 T HA -0.068 4.282 4.350 0.000 0.000 0.257 258 T C 1.479 176.195 174.700 0.028 0.000 1.147 258 T CA 1.135 63.234 62.100 -0.001 0.000 1.064 258 T CB -0.339 68.549 68.868 0.033 0.000 0.949 258 T HN 0.350 nan 8.240 nan 0.000 0.526 259 T N -1.113 113.451 114.554 0.017 0.000 3.129 259 T HA 0.215 4.565 4.350 0.000 0.000 0.251 259 T C 0.493 175.183 174.700 -0.016 0.000 1.117 259 T CA -0.378 61.744 62.100 0.037 0.000 1.034 259 T CB -0.147 68.714 68.868 -0.013 0.000 0.968 259 T HN 0.100 nan 8.240 nan 0.000 0.526 260 K N 1.910 122.245 120.400 -0.109 0.000 2.265 260 K HA 0.769 5.090 4.320 0.000 0.000 0.267 260 K C -0.700 175.812 176.600 -0.146 0.000 0.994 260 K CA -0.406 55.752 56.287 -0.215 0.000 0.860 260 K CB 1.849 34.012 32.500 -0.561 0.000 1.099 260 K HN 0.305 nan 8.250 nan 0.000 0.448 261 A N 2.912 125.708 122.820 -0.040 0.000 2.355 261 A HA 0.489 4.809 4.320 0.000 0.000 0.324 261 A C -0.719 176.936 177.584 0.118 0.000 1.117 261 A CA -0.835 51.199 52.037 -0.006 0.000 0.785 261 A CB 0.848 19.821 19.000 -0.045 0.000 1.254 261 A HN 0.643 nan 8.150 nan 0.000 0.453 262 L N 1.918 123.212 121.223 0.118 0.000 2.540 262 L HA 0.158 4.498 4.340 0.000 0.000 0.276 262 L C -0.078 177.016 176.870 0.375 0.000 1.212 262 L CA 1.158 56.021 54.840 0.039 0.000 0.893 262 L CB 0.050 41.819 42.059 -0.482 0.000 1.138 262 L HN 0.716 nan 8.230 nan 0.000 0.491 263 D N 4.325 124.941 120.400 0.360 0.000 2.964 263 D HA 0.167 4.807 4.640 0.000 0.000 0.234 263 D C -1.543 174.956 176.300 0.333 0.000 1.223 263 D CA -0.669 53.541 54.000 0.349 0.000 0.889 263 D CB 1.850 42.797 40.800 0.244 0.000 1.609 263 D HN 0.425 nan 8.370 nan 0.000 0.523 264 L N 5.737 127.103 121.223 0.239 0.000 2.283 264 L HA 0.277 4.617 4.340 0.000 0.000 0.287 264 L C -0.756 176.167 176.870 0.088 0.000 1.073 264 L CA -0.378 54.577 54.840 0.191 0.000 0.822 264 L CB 0.259 42.337 42.059 0.031 0.000 1.186 264 L HN 0.353 nan 8.230 nan 0.000 0.436 265 Y N 6.115 126.424 120.300 0.015 0.000 2.802 265 Y HA 0.272 4.822 4.550 0.000 0.000 0.333 265 Y C 1.512 177.369 175.900 -0.073 0.000 1.244 265 Y CA 1.199 59.271 58.100 -0.048 0.000 1.558 265 Y CB 0.270 38.721 38.460 -0.015 0.000 1.233 265 Y HN 0.964 nan 8.280 nan 0.000 0.547 266 G N 3.681 112.073 108.800 -0.679 0.000 2.186 266 G HA2 -0.236 3.724 3.960 0.000 0.000 0.266 266 G HA3 -0.236 3.724 3.960 0.000 0.000 0.266 266 G C 1.106 175.859 174.900 -0.246 0.000 0.982 266 G CA 0.797 45.576 45.100 -0.535 0.000 0.670 266 G HN 2.146 nan 8.290 nan 0.000 0.533 267 G N -1.503 107.190 108.800 -0.177 0.000 2.166 267 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 267 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 267 G C 0.315 175.171 174.900 -0.072 0.000 0.986 267 G CA 1.264 46.291 45.100 -0.122 0.000 0.683 267 G HN 1.167 nan 8.290 nan 0.000 0.527 268 Q N -0.157 119.625 119.800 -0.030 0.000 2.327 268 Q HA 0.503 4.843 4.340 0.000 0.000 0.254 268 Q C 1.421 177.434 176.000 0.021 0.000 0.952 268 Q CA 0.627 56.436 55.803 0.010 0.000 0.884 268 Q CB 0.794 29.572 28.738 0.066 0.000 1.224 268 Q HN 0.463 nan 8.270 nan 0.000 0.422 269 T N -2.691 111.868 114.554 0.008 0.000 3.084 269 T HA 0.452 4.802 4.350 0.000 0.000 0.270 269 T C 0.478 175.179 174.700 0.002 0.000 1.008 269 T CA -0.228 61.876 62.100 0.006 0.000 0.900 269 T CB 0.433 69.293 68.868 -0.013 0.000 1.084 269 T HN 0.563 nan 8.240 nan 0.000 0.538 270 A N 2.215 125.039 122.820 0.007 0.000 2.483 270 A HA 0.411 4.731 4.320 0.000 0.000 0.238 270 A C 0.407 177.983 177.584 -0.013 0.000 1.070 270 A CA -0.510 51.522 52.037 -0.009 0.000 0.770 270 A CB -0.145 18.859 19.000 0.006 0.000 1.008 270 A HN 0.447 nan 8.150 nan 0.000 0.497 271 N N 0.481 119.134 118.700 -0.079 0.000 2.357 271 N HA 0.250 4.990 4.740 0.000 0.000 0.257 271 N C 1.273 176.816 175.510 0.055 0.000 1.250 271 N CA 1.768 54.756 53.050 -0.104 0.000 0.862 271 N CB 0.588 38.863 38.487 -0.353 0.000 1.066 271 N HN 1.290 nan 8.380 nan 0.000 0.468 272 G N 0.911 109.805 108.800 0.157 0.000 2.195 272 G HA2 -0.292 3.668 3.960 0.000 0.000 0.246 272 G HA3 -0.292 3.668 3.960 0.000 0.000 0.246 272 G C 0.213 175.167 174.900 0.090 0.000 0.984 272 G CA 0.351 45.536 45.100 0.141 0.000 0.633 272 G HN 0.646 nan 8.290 nan 0.000 0.525 273 T N 2.022 116.630 114.554 0.089 0.000 2.908 273 T HA 0.455 4.805 4.350 0.000 0.000 0.301 273 T C 0.965 175.722 174.700 0.096 0.000 1.019 273 T CA 0.635 62.790 62.100 0.093 0.000 1.152 273 T CB 1.203 70.142 68.868 0.117 0.000 0.966 273 T HN 1.436 nan 8.240 nan 0.000 0.540 274 A N 4.322 127.176 122.820 0.057 0.000 2.407 274 A HA 0.482 4.802 4.320 0.000 0.000 0.248 274 A C 0.313 177.972 177.584 0.125 0.000 1.082 274 A CA -0.568 51.501 52.037 0.054 0.000 0.785 274 A CB 0.070 19.049 19.000 -0.035 0.000 1.020 274 A HN 0.716 nan 8.150 nan 0.000 0.489 275 I N 2.015 122.644 120.570 0.099 0.000 2.353 275 I HA 0.327 4.498 4.170 0.000 0.000 0.293 275 I C 0.511 176.681 176.117 0.088 0.000 0.992 275 I CA 0.129 61.484 61.300 0.091 0.000 1.268 275 I CB 0.674 38.655 38.000 -0.032 0.000 1.387 275 I HN 0.978 nan 8.210 nan 0.000 0.478 276 Q N 5.720 125.598 119.800 0.131 0.000 2.882 276 Q HA 0.821 5.161 4.340 0.000 0.000 0.315 276 Q C -1.076 175.005 176.000 0.135 0.000 1.004 276 Q CA -0.935 54.963 55.803 0.158 0.000 0.777 276 Q CB 2.183 31.055 28.738 0.223 0.000 1.506 276 Q HN 0.363 nan 8.270 nan 0.000 0.489 277 V N -2.153 117.818 119.914 0.096 0.000 2.975 277 V HA 0.873 4.993 4.120 0.000 0.000 0.318 277 V C -0.863 175.334 176.094 0.171 0.000 1.077 277 V CA -0.554 61.748 62.300 0.003 0.000 1.000 277 V CB 1.413 32.983 31.823 -0.422 0.000 1.066 277 V HN 0.785 nan 8.190 nan 0.000 0.452 278 F N 0.182 120.094 119.950 -0.064 0.000 2.741 278 F HA 0.503 5.030 4.527 0.000 0.000 0.311 278 F C -0.413 175.393 175.800 0.010 0.000 1.149 278 F CA -0.905 57.093 58.000 -0.003 0.000 0.930 278 F CB 1.575 40.611 39.000 0.060 0.000 1.312 278 F HN 0.650 nan 8.300 nan 0.000 0.450 279 N N 2.209 120.693 118.700 -0.360 0.000 2.301 279 N HA -0.085 4.655 4.740 0.000 0.000 0.267 279 N C -1.186 174.367 175.510 0.071 0.000 1.304 279 N CA 0.380 53.334 53.050 -0.161 0.000 0.851 279 N CB -0.166 38.215 38.487 -0.176 0.000 1.070 279 N HN 0.443 nan 8.380 nan 0.000 0.483 280 Y N 3.697 123.878 120.300 -0.199 0.000 2.539 280 Y HA 0.113 4.663 4.550 0.000 0.000 0.352 280 Y C 0.382 176.073 175.900 -0.348 0.000 1.004 280 Y CA -0.144 57.869 58.100 -0.146 0.000 1.278 280 Y CB 0.015 38.418 38.460 -0.095 0.000 1.136 280 Y HN 0.582 nan 8.280 nan 0.000 0.528 281 H N 3.954 122.986 119.070 -0.063 0.000 2.916 281 H HA 0.206 4.762 4.556 0.000 0.000 0.262 281 H C 1.383 176.582 175.328 -0.215 0.000 1.178 281 H CA 0.250 56.175 56.048 -0.205 0.000 1.090 281 H CB 0.644 30.371 29.762 -0.059 0.000 1.657 281 H HN 0.946 nan 8.280 nan 0.000 0.601 282 G N 2.038 110.779 108.800 -0.098 0.000 2.221 282 G HA2 -0.251 3.710 3.960 0.000 0.000 0.265 282 G HA3 -0.251 3.710 3.960 0.000 0.000 0.265 282 G C -0.280 174.646 174.900 0.043 0.000 1.041 282 G CA 0.430 45.544 45.100 0.023 0.000 0.807 282 G HN 0.288 nan 8.290 nan 0.000 0.502 283 D N -0.339 120.099 120.400 0.063 0.000 2.371 283 D HA 0.329 4.969 4.640 0.000 0.000 0.242 283 D C 1.417 177.690 176.300 -0.044 0.000 1.218 283 D CA -0.676 53.329 54.000 0.008 0.000 0.945 283 D CB 0.430 41.238 40.800 0.013 0.000 1.137 283 D HN 0.020 nan 8.370 nan 0.000 0.464 284 D N -0.055 120.295 120.400 -0.083 0.000 2.178 284 D HA -0.156 4.484 4.640 0.000 0.000 0.201 284 D C 1.385 177.544 176.300 -0.235 0.000 0.980 284 D CA 0.732 54.648 54.000 -0.141 0.000 0.842 284 D CB -0.165 40.560 40.800 -0.124 0.000 0.948 284 D HN 0.434 nan 8.370 nan 0.000 0.472 285 N N 0.569 119.145 118.700 -0.206 0.000 2.521 285 N HA -0.133 4.607 4.740 0.000 0.000 0.188 285 N C 0.611 175.917 175.510 -0.340 0.000 1.146 285 N CA 0.358 53.236 53.050 -0.286 0.000 0.893 285 N CB -0.066 38.311 38.487 -0.183 0.000 0.975 285 N HN 0.275 nan 8.380 nan 0.000 0.451 286 Q N -0.349 119.301 119.800 -0.250 0.000 2.155 286 Q HA 0.257 4.597 4.340 0.000 0.000 0.220 286 Q C -0.572 175.279 176.000 -0.248 0.000 0.819 286 Q CA -0.100 55.644 55.803 -0.098 0.000 1.032 286 Q CB 0.841 29.685 28.738 0.177 0.000 1.151 286 Q HN 0.260 nan 8.270 nan 0.000 0.487 287 K N 0.413 120.470 120.400 -0.572 0.000 2.270 287 K HA 0.448 4.768 4.320 0.000 0.000 0.255 287 K C -1.457 174.726 176.600 -0.695 0.000 0.936 287 K CA -0.375 55.674 56.287 -0.398 0.000 0.809 287 K CB 1.357 33.740 32.500 -0.195 0.000 1.131 287 K HN -0.056 nan 8.250 nan 0.000 0.427 288 W N 1.323 122.632 121.300 0.015 0.000 2.883 288 W HA 0.303 4.963 4.660 0.000 0.000 0.335 288 W C -0.085 176.473 176.519 0.065 0.000 1.083 288 W CA -0.725 56.620 57.345 0.001 0.000 1.233 288 W CB 1.147 30.570 29.460 -0.062 0.000 1.412 288 W HN 0.362 nan 8.180 nan 0.000 0.490 289 N N 3.496 122.347 118.700 0.252 0.000 2.414 289 N HA 0.360 5.100 4.740 0.000 0.000 0.256 289 N C -1.122 174.522 175.510 0.224 0.000 1.029 289 N CA -0.100 53.070 53.050 0.199 0.000 0.948 289 N CB 0.618 39.163 38.487 0.097 0.000 1.102 289 N HN 0.478 nan 8.380 nan 0.000 0.496 290 I N 4.875 125.625 120.570 0.300 0.000 2.330 290 I HA 0.375 4.545 4.170 0.000 0.000 0.289 290 I C 0.419 176.715 176.117 0.298 0.000 1.001 290 I CA -0.582 60.865 61.300 0.245 0.000 1.193 290 I CB 0.762 38.849 38.000 0.144 0.000 1.345 290 I HN 0.445 nan 8.210 nan 0.000 0.461 291 R N 3.711 124.363 120.500 0.254 0.000 2.781 291 R HA 0.475 4.815 4.340 0.000 0.000 0.268 291 R C -1.089 175.334 176.300 0.206 0.000 1.047 291 R CA -1.086 55.181 56.100 0.279 0.000 0.925 291 R CB 0.739 31.114 30.300 0.125 0.000 1.246 291 R HN 0.266 nan 8.270 nan 0.000 0.456 292 N N 1.503 120.350 118.700 0.245 0.000 2.458 292 N HA 0.106 4.846 4.740 0.000 0.000 0.258 292 N C -2.068 173.398 175.510 -0.073 0.000 1.219 292 N CA -0.632 52.475 53.050 0.094 0.000 0.902 292 N CB 0.351 38.938 38.487 0.166 0.000 1.076 292 N HN 0.363 nan 8.380 nan 0.000 0.455 293 P HA 0.000 nan 4.420 nan 0.000 0.216 293 P CA 0.000 62.991 63.100 -0.182 0.000 0.800 293 P CB 0.000 31.756 31.700 0.092 0.000 0.726