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_B 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 0.000 174.631 174.600 0.052 0.000 1.055 10 S CA 0.000 58.225 58.200 0.042 0.000 1.107 10 S CB 0.000 63.227 63.200 0.045 0.000 0.593 11 L N 0.548 121.809 121.223 0.062 0.000 2.575 11 L HA 0.380 4.720 4.340 0.000 0.000 0.228 11 L C 0.993 177.967 176.870 0.174 0.000 1.075 11 L CA -0.161 54.720 54.840 0.068 0.000 0.867 11 L CB -0.247 41.776 42.059 -0.059 0.000 1.097 11 L HN 0.395 nan 8.230 nan 0.000 0.485 12 N N 1.097 119.930 118.700 0.222 0.000 2.412 12 N HA -0.117 4.623 4.740 0.000 0.000 0.258 12 N C 0.202 175.812 175.510 0.168 0.000 1.236 12 N CA 0.780 53.979 53.050 0.248 0.000 0.882 12 N CB 0.249 38.862 38.487 0.211 0.000 1.066 12 N HN 0.075 nan 8.380 nan 0.000 0.465 13 D N -0.138 120.363 120.400 0.168 0.000 3.046 13 D HA -0.182 4.458 4.640 0.000 0.000 0.210 13 D C -0.739 175.629 176.300 0.113 0.000 1.124 13 D CA 0.951 55.026 54.000 0.125 0.000 0.986 13 D CB -0.430 40.431 40.800 0.102 0.000 1.118 13 D HN 0.536 nan 8.370 nan 0.000 0.416 14 K N 0.354 120.822 120.400 0.112 0.000 2.298 14 K HA 0.356 4.676 4.320 0.000 0.000 0.280 14 K C 0.796 177.465 176.600 0.115 0.000 1.032 14 K CA -0.228 56.120 56.287 0.102 0.000 0.958 14 K CB 0.702 33.244 32.500 0.069 0.000 0.978 14 K HN 0.266 nan 8.250 nan 0.000 0.472 15 I N 3.488 124.155 120.570 0.162 0.000 2.315 15 I HA 0.164 4.334 4.170 0.000 0.000 0.291 15 I C 0.268 176.543 176.117 0.264 0.000 1.006 15 I CA -0.886 60.524 61.300 0.183 0.000 1.265 15 I CB 1.151 39.245 38.000 0.157 0.000 1.387 15 I HN 0.239 nan 8.210 nan 0.000 0.475 16 V N 1.969 121.999 119.914 0.195 0.000 3.102 16 V HA 0.752 4.872 4.120 0.000 0.000 0.312 16 V C -0.053 176.180 176.094 0.232 0.000 1.135 16 V CA -0.631 61.772 62.300 0.172 0.000 1.022 16 V CB 1.770 33.609 31.823 0.027 0.000 1.056 16 V HN 0.748 nan 8.190 nan 0.000 0.436 17 T N 0.014 114.699 114.554 0.219 0.000 2.929 17 T HA 0.807 5.157 4.350 0.000 0.000 0.284 17 T C -0.458 174.282 174.700 0.066 0.000 1.014 17 T CA -0.589 61.681 62.100 0.283 0.000 1.051 17 T CB 1.361 70.483 68.868 0.422 0.000 1.028 17 T HN 0.749 nan 8.240 nan 0.000 0.485 18 I N 2.739 123.270 120.570 -0.065 0.000 2.439 18 I HA 0.397 4.567 4.170 0.000 0.000 0.283 18 I C 0.124 175.941 176.117 -0.499 0.000 1.023 18 I CA -0.723 60.257 61.300 -0.533 0.000 1.100 18 I CB 1.852 39.077 38.000 -1.291 0.000 1.238 18 I HN 0.915 nan 8.210 nan 0.000 0.445 19 S N 3.894 119.335 115.700 -0.431 0.000 2.677 19 S HA 0.589 5.059 4.470 0.000 0.000 0.304 19 S C -0.559 173.937 174.600 -0.174 0.000 1.108 19 S CA -0.804 57.090 58.200 -0.510 0.000 0.944 19 S CB 1.788 64.338 63.200 -1.083 0.000 1.127 19 S HN 0.563 nan 8.310 nan 0.000 0.511 20 C N 2.033 121.250 119.300 -0.138 0.000 2.347 20 C HA 0.482 4.942 4.460 0.000 0.000 0.353 20 C C 1.836 176.662 174.990 -0.273 0.000 1.273 20 C CA -0.513 58.426 59.018 -0.132 0.000 1.861 20 C CB 0.167 27.875 27.740 -0.053 0.000 2.420 20 C HN 1.186 nan 8.230 nan 0.000 0.542 21 K N 2.831 123.007 120.400 -0.374 0.000 2.152 21 K HA -0.125 4.195 4.320 0.000 0.000 0.206 21 K C 1.937 178.329 176.600 -0.346 0.000 1.048 21 K CA 1.822 57.916 56.287 -0.321 0.000 0.933 21 K CB -0.122 32.180 32.500 -0.329 0.000 0.721 21 K HN 0.820 nan 8.250 nan 0.000 0.447 22 A N -0.267 122.272 122.820 -0.469 0.000 2.119 22 A HA -0.038 4.282 4.320 0.000 0.000 0.217 22 A C 0.237 177.609 177.584 -0.354 0.000 1.153 22 A CA 1.223 52.911 52.037 -0.582 0.000 0.692 22 A CB 0.038 18.371 19.000 -1.113 0.000 0.799 22 A HN 0.384 nan 8.150 nan 0.000 0.458 23 D N -1.507 118.750 120.400 -0.238 0.000 2.351 23 D HA 0.089 4.729 4.640 0.000 0.000 0.235 23 D C 0.771 176.994 176.300 -0.128 0.000 1.331 23 D CA 0.446 54.367 54.000 -0.132 0.000 0.959 23 D CB 0.336 41.099 40.800 -0.061 0.000 1.432 23 D HN 0.078 nan 8.370 nan 0.000 0.544 24 T N -0.103 114.374 114.554 -0.129 0.000 3.098 24 T HA -0.056 4.294 4.350 0.000 0.000 0.266 24 T C 1.102 175.733 174.700 -0.116 0.000 1.145 24 T CA 0.459 62.467 62.100 -0.154 0.000 1.092 24 T CB 0.001 68.807 68.868 -0.105 0.000 0.908 24 T HN 0.147 nan 8.240 nan 0.000 0.526 25 N N 0.815 119.498 118.700 -0.028 0.000 2.398 25 N HA 0.229 4.969 4.740 0.000 0.000 0.188 25 N C -0.087 175.507 175.510 0.140 0.000 1.122 25 N CA 0.188 53.289 53.050 0.085 0.000 0.866 25 N CB 0.087 38.605 38.487 0.051 0.000 0.970 25 N HN 0.493 nan 8.380 nan 0.000 0.462 26 L N 0.524 121.756 121.223 0.015 0.000 2.307 26 L HA 0.455 4.795 4.340 0.000 0.000 0.284 26 L C -0.764 176.108 176.870 0.003 0.000 1.023 26 L CA -0.580 54.328 54.840 0.113 0.000 0.810 26 L CB 1.058 43.182 42.059 0.108 0.000 1.231 26 L HN -0.179 nan 8.230 nan 0.000 0.423 27 F N 1.479 121.561 119.950 0.220 0.000 2.546 27 F HA 0.468 4.995 4.527 0.000 0.000 0.320 27 F C 0.008 176.100 175.800 0.486 0.000 1.076 27 F CA -0.692 57.484 58.000 0.293 0.000 0.928 27 F CB 1.660 40.806 39.000 0.244 0.000 1.189 27 F HN 0.144 nan 8.300 nan 0.000 0.465 28 F N 2.723 122.870 119.950 0.327 0.000 2.571 28 F HA 0.064 4.591 4.527 0.000 0.000 0.384 28 F C -0.179 176.003 175.800 0.636 0.000 1.058 28 F CA -0.603 57.585 58.000 0.313 0.000 1.200 28 F CB -0.560 38.401 39.000 -0.065 0.000 1.077 28 F HN 0.284 nan 8.300 nan 0.000 0.558 29 Y N 3.750 124.372 120.300 0.537 0.000 2.391 29 Y HA 0.423 4.973 4.550 0.000 0.000 0.341 29 Y C -0.843 175.220 175.900 0.271 0.000 0.965 29 Y CA -0.762 57.554 58.100 0.359 0.000 1.067 29 Y CB 1.273 39.897 38.460 0.274 0.000 1.199 29 Y HN 0.480 nan 8.280 nan 0.000 0.450 30 Q N 5.487 125.184 119.800 -0.173 0.000 2.321 30 Q HA 0.600 4.940 4.340 0.000 0.000 0.270 30 Q C -2.157 173.646 176.000 -0.328 0.000 1.032 30 Q CA -0.643 55.087 55.803 -0.122 0.000 0.784 30 Q CB 2.098 30.683 28.738 -0.255 0.000 1.264 30 Q HN 0.685 nan 8.270 nan 0.000 0.448 31 V N 2.227 122.074 119.914 -0.112 0.000 2.569 31 V HA 0.493 4.614 4.120 0.000 0.000 0.301 31 V C 0.025 176.119 176.094 -0.000 0.000 1.044 31 V CA -0.214 62.036 62.300 -0.084 0.000 0.874 31 V CB 1.545 33.343 31.823 -0.042 0.000 1.002 31 V HN 0.931 nan 8.190 nan 0.000 0.424 32 A N 3.935 126.759 122.820 0.006 0.000 2.596 32 A HA 0.070 4.390 4.320 0.000 0.000 0.300 32 A C 1.773 179.382 177.584 0.042 0.000 1.495 32 A CA 1.622 53.679 52.037 0.033 0.000 0.769 32 A CB -1.431 17.588 19.000 0.032 0.000 1.047 32 A HN 2.737 nan 8.150 nan 0.000 0.436 33 G N -1.739 107.090 108.800 0.049 0.000 2.195 33 G HA2 -0.249 3.711 3.960 0.000 0.000 0.246 33 G HA3 -0.249 3.711 3.960 0.000 0.000 0.246 33 G C -0.110 174.838 174.900 0.081 0.000 0.984 33 G CA 0.348 45.489 45.100 0.068 0.000 0.633 33 G HN 1.191 nan 8.290 nan 0.000 0.525 34 N N 0.397 119.144 118.700 0.078 0.000 2.419 34 N HA 0.541 5.281 4.740 0.000 0.000 0.277 34 N C -0.307 175.277 175.510 0.123 0.000 1.006 34 N CA -0.153 52.950 53.050 0.089 0.000 0.923 34 N CB 2.156 40.688 38.487 0.075 0.000 1.140 34 N HN 0.118 nan 8.380 nan 0.000 0.488 35 V N 1.647 121.630 119.914 0.115 0.000 2.398 35 V HA 0.495 4.615 4.120 0.000 0.000 0.286 35 V C 0.287 176.434 176.094 0.089 0.000 1.026 35 V CA -0.497 61.880 62.300 0.128 0.000 0.868 35 V CB 1.039 32.885 31.823 0.039 0.000 0.982 35 V HN 0.819 nan 8.190 nan 0.000 0.443 36 S N 5.248 121.049 115.700 0.169 0.000 2.704 36 S HA 0.825 5.295 4.470 0.000 0.000 0.296 36 S C -1.000 173.709 174.600 0.182 0.000 1.138 36 S CA -0.995 57.280 58.200 0.126 0.000 0.875 36 S CB 1.792 65.045 63.200 0.089 0.000 1.151 36 S HN 0.411 nan 8.310 nan 0.000 0.500 37 L N 1.670 122.994 121.223 0.169 0.000 2.296 37 L HA 0.716 5.056 4.340 0.000 0.000 0.286 37 L C -1.168 175.892 176.870 0.316 0.000 1.023 37 L CA -0.468 54.524 54.840 0.254 0.000 0.812 37 L CB 1.109 43.284 42.059 0.194 0.000 1.223 37 L HN 0.695 nan 8.230 nan 0.000 0.421 38 F N 2.236 122.278 119.950 0.154 0.000 2.626 38 F HA 0.343 4.870 4.527 0.000 0.000 0.311 38 F C -0.369 175.531 175.800 0.166 0.000 1.088 38 F CA -0.874 57.148 58.000 0.037 0.000 0.949 38 F CB 1.789 40.635 39.000 -0.256 0.000 1.322 38 F HN 0.596 nan 8.300 nan 0.000 0.461 39 Q N 2.525 121.898 119.800 -0.712 0.000 2.479 39 Q HA 0.050 4.390 4.340 0.000 0.000 0.267 39 Q C -0.411 175.409 176.000 -0.300 0.000 1.071 39 Q CA -0.422 55.105 55.803 -0.460 0.000 0.935 39 Q CB 0.397 28.741 28.738 -0.657 0.000 1.295 39 Q HN 0.743 nan 8.270 nan 0.000 0.476 40 Q N 0.609 120.268 119.800 -0.235 0.000 2.263 40 Q HA -0.037 4.303 4.340 0.000 0.000 0.289 40 Q C 0.152 175.959 176.000 -0.322 0.000 1.061 40 Q CA 0.939 56.414 55.803 -0.547 0.000 0.927 40 Q CB 0.605 29.028 28.738 -0.526 0.000 1.154 40 Q HN 0.862 nan 8.270 nan 0.000 0.378 41 T N 0.426 114.832 114.554 -0.248 0.000 2.971 41 T HA 0.178 4.528 4.350 0.000 0.000 0.252 41 T C 0.272 174.887 174.700 -0.141 0.000 1.022 41 T CA -0.215 61.829 62.100 -0.093 0.000 0.980 41 T CB 0.205 69.117 68.868 0.074 0.000 1.044 41 T HN 0.860 nan 8.240 nan 0.000 0.501 42 R N 2.083 122.456 120.500 -0.212 0.000 3.416 42 R HA -0.161 4.179 4.340 0.000 0.000 0.263 42 R C -0.700 175.555 176.300 -0.076 0.000 1.053 42 R CA 0.902 56.909 56.100 -0.155 0.000 0.705 42 R CB -2.361 27.816 30.300 -0.206 0.000 1.124 42 R HN 0.849 nan 8.270 nan 0.000 0.444 43 N N -1.297 117.341 118.700 -0.102 0.000 3.204 43 N HA 0.085 4.825 4.740 0.000 0.000 0.285 43 N C 0.511 175.902 175.510 -0.198 0.000 1.536 43 N CA -0.727 52.252 53.050 -0.120 0.000 0.832 43 N CB -0.111 38.276 38.487 -0.165 0.000 1.645 43 N HN 0.027 nan 8.380 nan 0.000 0.586 44 Y N -1.025 119.170 120.300 -0.175 0.000 2.497 44 Y HA 0.275 4.825 4.550 0.000 0.000 0.292 44 Y C 1.367 177.075 175.900 -0.321 0.000 1.137 44 Y CA 0.483 58.427 58.100 -0.260 0.000 1.285 44 Y CB -0.566 37.747 38.460 -0.244 0.000 0.991 44 Y HN 0.368 nan 8.280 nan 0.000 0.556 45 L N 0.552 121.322 121.223 -0.754 0.000 2.265 45 L HA -0.124 4.216 4.340 0.000 0.000 0.215 45 L C 1.383 177.969 176.870 -0.475 0.000 1.117 45 L CA 1.515 55.929 54.840 -0.708 0.000 0.782 45 L CB -0.354 41.177 42.059 -0.881 0.000 0.914 45 L HN 0.338 nan 8.230 nan 0.000 0.441 46 E N -0.441 119.615 120.200 -0.239 0.000 2.558 46 E HA 0.181 4.531 4.350 0.000 0.000 0.205 46 E C -0.056 176.563 176.600 0.031 0.000 1.006 46 E CA -0.165 56.266 56.400 0.050 0.000 0.961 46 E CB 0.639 30.444 29.700 0.175 0.000 1.044 46 E HN 0.352 nan 8.360 nan 0.000 0.465 47 R N 0.115 120.441 120.500 -0.289 0.000 2.664 47 R HA 0.493 4.833 4.340 0.000 0.000 0.286 47 R C -1.268 174.708 176.300 -0.540 0.000 0.967 47 R CA -0.496 55.469 56.100 -0.224 0.000 0.933 47 R CB 1.260 31.397 30.300 -0.271 0.000 1.146 47 R HN -0.063 nan 8.270 nan 0.000 0.468 48 W N 1.195 122.475 121.300 -0.034 0.000 3.129 48 W HA 0.420 5.080 4.660 0.000 0.000 0.333 48 W C -0.309 176.194 176.519 -0.027 0.000 1.141 48 W CA -0.742 56.587 57.345 -0.028 0.000 1.224 48 W CB 1.372 30.810 29.460 -0.037 0.000 1.393 48 W HN 0.227 nan 8.180 nan 0.000 0.499 49 R N 3.149 123.758 120.500 0.181 0.000 2.265 49 R HA 0.583 4.923 4.340 0.000 0.000 0.319 49 R C -0.803 175.594 176.300 0.161 0.000 1.006 49 R CA -0.526 55.654 56.100 0.132 0.000 0.880 49 R CB 0.661 31.010 30.300 0.082 0.000 1.077 49 R HN 0.644 nan 8.270 nan 0.000 0.454 50 L N 6.561 127.869 121.223 0.142 0.000 2.290 50 L HA 0.393 4.733 4.340 0.000 0.000 0.284 50 L C -0.169 176.879 176.870 0.297 0.000 1.078 50 L CA -0.381 54.570 54.840 0.186 0.000 0.815 50 L CB 1.132 43.219 42.059 0.047 0.000 1.162 50 L HN 0.552 nan 8.230 nan 0.000 0.435 51 I N 3.640 124.418 120.570 0.346 0.000 2.420 51 I HA 0.216 4.386 4.170 0.000 0.000 0.282 51 I C -0.763 175.533 176.117 0.298 0.000 1.019 51 I CA -0.631 60.831 61.300 0.269 0.000 1.130 51 I CB 1.268 39.355 38.000 0.145 0.000 1.262 51 I HN 0.417 nan 8.210 nan 0.000 0.454 52 Y N 6.015 126.341 120.300 0.042 0.000 2.304 52 Y HA 0.271 4.821 4.550 0.000 0.000 0.328 52 Y C -0.047 175.787 175.900 -0.110 0.000 1.123 52 Y CA -0.490 57.436 58.100 -0.291 0.000 1.218 52 Y CB 0.863 39.099 38.460 -0.373 0.000 1.207 52 Y HN 0.460 nan 8.280 nan 0.000 0.495 53 D N 3.167 123.211 120.400 -0.594 0.000 2.414 53 D HA 0.109 4.749 4.640 0.000 0.000 0.232 53 D C 0.486 176.158 176.300 -1.047 0.000 1.070 53 D CA -0.036 53.612 54.000 -0.587 0.000 0.839 53 D CB 1.479 42.031 40.800 -0.413 0.000 1.079 53 D HN 0.694 nan 8.370 nan 0.000 0.521 54 S N 3.495 118.731 115.700 -0.773 0.000 2.453 54 S HA -0.117 4.353 4.470 0.000 0.000 0.231 54 S C 1.268 175.673 174.600 -0.324 0.000 1.005 54 S CA 0.410 58.269 58.200 -0.568 0.000 0.949 54 S CB -0.002 63.133 63.200 -0.109 0.000 0.774 54 S HN 0.456 nan 8.310 nan 0.000 0.510 55 N N 2.286 120.807 118.700 -0.299 0.000 2.135 55 N HA 0.008 4.748 4.740 0.000 0.000 0.186 55 N C 1.548 176.923 175.510 -0.226 0.000 1.027 55 N CA 1.173 54.100 53.050 -0.204 0.000 0.849 55 N CB -0.279 38.098 38.487 -0.184 0.000 1.002 55 N HN 0.533 nan 8.380 nan 0.000 0.425 56 K N 0.930 121.094 120.400 -0.393 0.000 2.288 56 K HA 0.159 4.479 4.320 0.000 0.000 0.201 56 K C 0.416 176.869 176.600 -0.246 0.000 1.048 56 K CA 0.469 56.487 56.287 -0.448 0.000 0.956 56 K CB 0.064 31.943 32.500 -1.035 0.000 0.746 56 K HN 0.159 nan 8.250 nan 0.000 0.461 57 A N 0.743 123.380 122.820 -0.304 0.000 2.610 57 A HA -0.144 4.176 4.320 0.000 0.000 0.299 57 A C 0.111 177.741 177.584 0.077 0.000 1.487 57 A CA 0.871 52.859 52.037 -0.082 0.000 0.743 57 A CB -1.825 17.243 19.000 0.113 0.000 1.070 57 A HN 0.433 nan 8.150 nan 0.000 0.439 58 A N -1.116 121.621 122.820 -0.139 0.000 2.602 58 A HA 0.856 5.176 4.320 0.000 0.000 0.290 58 A C -0.894 176.794 177.584 0.174 0.000 1.114 58 A CA -0.546 51.597 52.037 0.177 0.000 0.683 58 A CB 0.885 19.963 19.000 0.130 0.000 1.281 58 A HN 1.161 nan 8.150 nan 0.000 0.416 59 Y N 0.545 121.124 120.300 0.465 0.000 2.499 59 Y HA 0.513 5.063 4.550 -0.000 0.000 0.347 59 Y C 0.349 176.353 175.900 0.173 0.000 0.987 59 Y CA -0.627 57.690 58.100 0.363 0.000 1.044 59 Y CB 2.210 40.852 38.460 0.303 0.000 1.245 59 Y HN 0.578 nan 8.280 nan 0.000 0.461 60 K N 3.149 123.602 120.400 0.089 0.000 2.144 60 K HA 0.566 4.886 4.320 0.000 0.000 0.270 60 K C -1.035 175.678 176.600 0.189 0.000 1.005 60 K CA -0.459 55.826 56.287 -0.002 0.000 0.932 60 K CB 1.242 33.608 32.500 -0.224 0.000 1.021 60 K HN 0.539 nan 8.250 nan 0.000 0.462 61 I N 2.832 123.518 120.570 0.193 0.000 2.428 61 I HA 0.191 4.361 4.170 0.000 0.000 0.279 61 I C -0.417 175.893 176.117 0.321 0.000 1.040 61 I CA -0.589 60.804 61.300 0.156 0.000 1.171 61 I CB 1.163 39.097 38.000 -0.110 0.000 1.312 61 I HN 0.411 nan 8.210 nan 0.000 0.470 62 K N 4.500 125.095 120.400 0.324 0.000 2.213 62 K HA 0.388 4.708 4.320 0.000 0.000 0.270 62 K C 0.008 176.732 176.600 0.207 0.000 1.002 62 K CA -0.337 56.102 56.287 0.254 0.000 0.868 62 K CB 1.533 34.106 32.500 0.122 0.000 1.093 62 K HN 0.500 nan 8.250 nan 0.000 0.454 63 S N 3.945 119.655 115.700 0.016 0.000 2.562 63 S HA 0.079 4.550 4.470 0.000 0.000 0.281 63 S C 1.037 175.460 174.600 -0.296 0.000 1.333 63 S CA -0.509 57.406 58.200 -0.474 0.000 1.052 63 S CB 0.400 63.298 63.200 -0.503 0.000 0.884 63 S HN 0.664 nan 8.310 nan 0.000 0.506 64 M N 2.994 122.375 119.600 -0.366 0.000 2.639 64 M HA 0.138 4.618 4.480 0.000 0.000 0.220 64 M C 0.294 176.478 176.300 -0.193 0.000 1.155 64 M CA -0.088 55.074 55.300 -0.231 0.000 1.003 64 M CB -2.014 30.450 32.600 -0.227 0.000 1.725 64 M HN 0.690 nan 8.290 nan 0.000 0.489 65 D N 1.500 121.805 120.400 -0.158 0.000 2.583 65 D HA -0.089 4.551 4.640 0.000 0.000 0.232 65 D C 1.500 177.633 176.300 -0.279 0.000 1.128 65 D CA 0.280 54.218 54.000 -0.102 0.000 0.859 65 D CB 0.772 41.539 40.800 -0.055 0.000 1.169 65 D HN 0.464 nan 8.370 nan 0.000 0.481 66 I N 1.357 121.604 120.570 -0.539 0.000 3.251 66 I HA -0.009 4.161 4.170 0.000 0.000 0.277 66 I C 1.564 177.567 176.117 -0.190 0.000 1.268 66 I CA 0.451 61.485 61.300 -0.443 0.000 1.449 66 I CB -0.142 37.480 38.000 -0.629 0.000 1.083 66 I HN 0.516 nan 8.210 nan 0.000 0.464 67 H N 1.546 120.500 119.070 -0.194 0.000 2.379 67 H HA 0.126 4.682 4.556 0.000 0.000 0.308 67 H C 0.215 175.492 175.328 -0.086 0.000 1.047 67 H CA 0.241 56.221 56.048 -0.114 0.000 1.371 67 H CB 0.497 30.215 29.762 -0.073 0.000 1.449 67 H HN 0.274 nan 8.280 nan 0.000 0.564 68 N N 1.664 120.258 118.700 -0.177 0.000 2.546 68 N HA 0.010 4.750 4.740 0.000 0.000 0.238 68 N C 0.187 175.621 175.510 -0.126 0.000 0.984 68 N CA 0.056 52.990 53.050 -0.194 0.000 0.935 68 N CB 1.153 39.594 38.487 -0.076 0.000 1.122 68 N HN 0.371 nan 8.380 nan 0.000 0.510 69 T N -0.355 114.117 114.554 -0.137 0.000 3.129 69 T HA 0.100 4.450 4.350 0.000 0.000 0.251 69 T C 0.732 175.389 174.700 -0.071 0.000 1.117 69 T CA 0.076 62.111 62.100 -0.110 0.000 1.034 69 T CB -0.079 68.722 68.868 -0.112 0.000 0.968 69 T HN 0.290 nan 8.240 nan 0.000 0.526 70 N N 0.641 119.307 118.700 -0.056 0.000 2.416 70 N HA 0.337 5.077 4.740 0.000 0.000 0.267 70 N C -0.930 174.581 175.510 0.001 0.000 1.294 70 N CA -0.373 52.662 53.050 -0.025 0.000 0.891 70 N CB -0.107 38.364 38.487 -0.027 0.000 1.238 70 N HN 0.402 nan 8.380 nan 0.000 0.508 71 L N 0.855 122.082 121.223 0.007 0.000 2.289 71 L HA 0.530 4.870 4.340 0.000 0.000 0.285 71 L C -0.093 176.843 176.870 0.110 0.000 1.049 71 L CA -0.951 53.919 54.840 0.048 0.000 0.804 71 L CB 1.304 43.383 42.059 0.033 0.000 1.195 71 L HN -0.068 nan 8.230 nan 0.000 0.428 72 V N 1.568 121.570 119.914 0.146 0.000 2.914 72 V HA 0.494 4.614 4.120 0.000 0.000 0.314 72 V C -0.434 175.812 176.094 0.253 0.000 1.084 72 V CA -1.200 61.225 62.300 0.209 0.000 0.963 72 V CB 2.017 33.921 31.823 0.135 0.000 1.025 72 V HN 0.532 nan 8.190 nan 0.000 0.432 73 L N 3.070 124.460 121.223 0.279 0.000 2.499 73 L HA 0.541 4.881 4.340 0.000 0.000 0.273 73 L C 0.326 177.462 176.870 0.443 0.000 1.195 73 L CA 1.622 56.593 54.840 0.218 0.000 0.882 73 L CB 0.529 42.515 42.059 -0.122 0.000 1.133 73 L HN 1.064 nan 8.230 nan 0.000 0.483 74 T N 4.306 119.100 114.554 0.399 0.000 2.921 74 T HA 0.200 4.550 4.350 0.000 0.000 0.297 74 T C -1.501 173.494 174.700 0.491 0.000 1.013 74 T CA -0.317 62.029 62.100 0.410 0.000 0.990 74 T CB 0.783 69.786 68.868 0.226 0.000 1.023 74 T HN 0.550 nan 8.240 nan 0.000 0.447 75 W N 4.570 126.042 121.300 0.286 0.000 2.387 75 W HA 0.377 5.037 4.660 0.000 0.000 0.310 75 W C -0.416 176.177 176.519 0.123 0.000 1.181 75 W CA -1.486 55.988 57.345 0.214 0.000 1.333 75 W CB -0.053 29.494 29.460 0.144 0.000 1.286 75 W HN 0.481 nan 8.180 nan 0.000 0.455 76 N N 6.048 124.918 118.700 0.284 0.000 3.254 76 N HA 0.157 4.897 4.740 0.000 0.000 0.308 76 N C 0.125 175.580 175.510 -0.092 0.000 1.281 76 N CA 0.112 53.191 53.050 0.049 0.000 1.212 76 N CB 0.091 38.650 38.487 0.120 0.000 1.478 76 N HN 0.502 nan 8.380 nan 0.000 0.548 77 A N 1.917 124.377 122.820 -0.600 0.000 2.561 77 A HA 0.110 4.430 4.320 0.000 0.000 0.234 77 A C -0.585 176.863 177.584 -0.226 0.000 1.055 77 A CA -0.547 51.137 52.037 -0.588 0.000 0.756 77 A CB 0.196 18.483 19.000 -1.190 0.000 0.986 77 A HN 0.283 nan 8.150 nan 0.000 0.505 78 P HA 0.051 nan 4.420 nan 0.000 0.255 78 P C 0.586 177.985 177.300 0.165 0.000 1.248 78 P CA 0.647 63.757 63.100 0.016 0.000 0.807 78 P CB -0.302 31.401 31.700 0.005 0.000 1.150 79 T N -2.424 112.237 114.554 0.179 0.000 2.816 79 T HA 0.153 4.503 4.350 0.000 0.000 0.282 79 T C 0.691 175.728 174.700 0.561 0.000 0.993 79 T CA -0.190 62.046 62.100 0.227 0.000 0.994 79 T CB 0.267 69.232 68.868 0.162 0.000 1.025 79 T HN 0.164 nan 8.240 nan 0.000 0.529 80 H N 0.021 119.253 119.070 0.269 0.000 2.537 80 H HA 0.258 4.814 4.556 0.000 0.000 0.295 80 H C 0.851 176.291 175.328 0.187 0.000 1.054 80 H CA -0.634 55.553 56.048 0.232 0.000 1.156 80 H CB 0.090 29.894 29.762 0.070 0.000 1.468 80 H HN 0.535 nan 8.280 nan 0.000 0.551 81 N N 1.749 120.647 118.700 0.330 0.000 2.513 81 N HA -0.011 4.729 4.740 0.000 0.000 0.268 81 N C -0.718 174.948 175.510 0.261 0.000 1.180 81 N CA -0.053 53.130 53.050 0.222 0.000 0.948 81 N CB 0.714 39.301 38.487 0.167 0.000 1.083 81 N HN 0.143 nan 8.380 nan 0.000 0.455 82 I N 2.463 123.130 120.570 0.162 0.000 2.354 82 I HA 0.206 4.376 4.170 0.000 0.000 0.292 82 I C 0.619 176.792 176.117 0.094 0.000 0.989 82 I CA -0.376 61.011 61.300 0.145 0.000 1.188 82 I CB 0.767 38.771 38.000 0.007 0.000 1.342 82 I HN 0.576 nan 8.210 nan 0.000 0.457 83 S N 4.006 119.786 115.700 0.133 0.000 2.806 83 S HA 0.767 5.237 4.470 0.000 0.000 0.306 83 S C -0.431 174.256 174.600 0.145 0.000 1.167 83 S CA -0.588 57.682 58.200 0.116 0.000 0.847 83 S CB 2.021 65.287 63.200 0.111 0.000 1.216 83 S HN 0.558 nan 8.310 nan 0.000 0.532 84 T N 0.382 115.025 114.554 0.148 0.000 2.797 84 T HA 0.749 5.099 4.350 0.000 0.000 0.279 84 T C -0.903 173.870 174.700 0.121 0.000 0.991 84 T CA -0.756 61.444 62.100 0.168 0.000 0.979 84 T CB 1.263 70.245 68.868 0.190 0.000 0.943 84 T HN 0.604 nan 8.240 nan 0.000 0.444 85 Q N 1.297 121.167 119.800 0.116 0.000 2.484 85 Q HA 0.358 4.699 4.340 0.000 0.000 0.285 85 Q C -0.632 175.407 176.000 0.066 0.000 1.097 85 Q CA -1.091 54.761 55.803 0.082 0.000 0.802 85 Q CB 1.841 30.626 28.738 0.079 0.000 1.444 85 Q HN 0.589 nan 8.270 nan 0.000 0.429 86 Q N 1.286 121.112 119.800 0.043 0.000 2.330 86 Q HA 0.025 4.365 4.340 0.000 0.000 0.279 86 Q C -0.368 175.651 176.000 0.031 0.000 1.024 86 Q CA 0.353 56.173 55.803 0.028 0.000 0.900 86 Q CB 0.157 28.903 28.738 0.014 0.000 1.221 86 Q HN 0.411 nan 8.270 nan 0.000 0.396 87 D N 0.926 121.341 120.400 0.026 0.000 2.382 87 D HA -0.017 4.623 4.640 0.000 0.000 0.259 87 D C 0.198 176.509 176.300 0.017 0.000 1.224 87 D CA 0.170 54.182 54.000 0.020 0.000 0.894 87 D CB 0.497 41.304 40.800 0.012 0.000 1.127 87 D HN 0.476 nan 8.370 nan 0.000 0.487 88 S N 2.590 118.303 115.700 0.022 0.000 2.650 88 S HA 0.071 4.541 4.470 0.000 0.000 0.240 88 S C 0.718 175.343 174.600 0.042 0.000 1.007 88 S CA -0.378 57.837 58.200 0.025 0.000 0.984 88 S CB -0.241 62.972 63.200 0.021 0.000 0.910 88 S HN 0.562 nan 8.310 nan 0.000 0.509 89 N N 0.932 119.662 118.700 0.050 0.000 2.741 89 N HA -0.167 4.573 4.740 0.000 0.000 0.250 89 N C 0.018 175.638 175.510 0.183 0.000 1.115 89 N CA 0.772 53.898 53.050 0.126 0.000 0.724 89 N CB -1.611 36.958 38.487 0.135 0.000 1.090 89 N HN 0.881 nan 8.380 nan 0.000 0.558 90 A N -0.550 122.338 122.820 0.113 0.000 2.366 90 A HA 0.286 4.606 4.320 0.000 0.000 0.249 90 A C 1.190 178.880 177.584 0.177 0.000 1.084 90 A CA 0.207 52.306 52.037 0.104 0.000 0.794 90 A CB 0.318 19.345 19.000 0.046 0.000 1.034 90 A HN 0.309 nan 8.150 nan 0.000 0.491 91 D N 0.640 121.129 120.400 0.148 0.000 2.182 91 D HA -0.158 4.482 4.640 0.000 0.000 0.201 91 D C 1.400 177.785 176.300 0.142 0.000 0.986 91 D CA 1.887 56.025 54.000 0.230 0.000 0.847 91 D CB -0.093 40.821 40.800 0.189 0.000 0.942 91 D HN 0.734 nan 8.370 nan 0.000 0.467 92 N N 0.386 119.100 118.700 0.023 0.000 2.515 92 N HA -0.111 4.629 4.740 0.000 0.000 0.191 92 N C 0.660 176.138 175.510 -0.054 0.000 1.182 92 N CA 0.359 53.383 53.050 -0.045 0.000 0.879 92 N CB -0.171 38.247 38.487 -0.115 0.000 0.984 92 N HN 0.265 nan 8.380 nan 0.000 0.453 93 Q N -1.080 118.696 119.800 -0.041 0.000 2.171 93 Q HA 0.197 4.537 4.340 0.000 0.000 0.218 93 Q C -0.841 175.019 176.000 -0.233 0.000 0.822 93 Q CA -0.174 55.612 55.803 -0.029 0.000 0.987 93 Q CB 0.513 29.246 28.738 -0.010 0.000 1.144 93 Q HN 0.312 nan 8.270 nan 0.000 0.494 94 Y N -0.575 119.551 120.300 -0.290 0.000 2.409 94 Y HA 0.388 4.938 4.550 0.000 0.000 0.339 94 Y C -0.884 174.745 175.900 -0.450 0.000 1.033 94 Y CA -0.700 57.273 58.100 -0.211 0.000 1.094 94 Y CB 1.169 39.489 38.460 -0.234 0.000 1.210 94 Y HN -0.022 nan 8.280 nan 0.000 0.456 95 W N 3.807 125.324 121.300 0.362 0.000 2.998 95 W HA 0.574 5.234 4.660 -0.000 0.000 0.335 95 W C -1.775 174.963 176.519 0.365 0.000 1.110 95 W CA -0.730 56.794 57.345 0.299 0.000 1.230 95 W CB 1.107 30.669 29.460 0.171 0.000 1.405 95 W HN 0.128 nan 8.180 nan 0.000 0.493 96 L N 3.846 125.383 121.223 0.524 0.000 2.319 96 L HA 0.339 4.679 4.340 0.000 0.000 0.280 96 L C -0.010 177.110 176.870 0.416 0.000 1.099 96 L CA -0.133 54.984 54.840 0.461 0.000 0.828 96 L CB 0.146 42.413 42.059 0.346 0.000 1.150 96 L HN 0.283 nan 8.230 nan 0.000 0.442 97 L N 5.801 127.272 121.223 0.414 0.000 2.272 97 L HA 0.408 4.748 4.340 0.000 0.000 0.284 97 L C -0.654 176.451 176.870 0.393 0.000 1.045 97 L CA -0.256 54.763 54.840 0.297 0.000 0.842 97 L CB 0.434 42.465 42.059 -0.046 0.000 1.224 97 L HN 0.442 nan 8.230 nan 0.000 0.430 98 L N 4.584 126.023 121.223 0.361 0.000 2.277 98 L HA 0.393 4.733 4.340 0.000 0.000 0.284 98 L C 0.204 177.096 176.870 0.037 0.000 1.028 98 L CA -0.379 54.582 54.840 0.201 0.000 0.835 98 L CB 1.376 43.532 42.059 0.161 0.000 1.215 98 L HN 0.505 nan 8.230 nan 0.000 0.425 99 K N 2.679 122.963 120.400 -0.194 0.000 2.312 99 K HA 0.064 4.384 4.320 0.000 0.000 0.287 99 K C -0.359 176.036 176.600 -0.341 0.000 1.062 99 K CA -0.505 55.378 56.287 -0.673 0.000 0.934 99 K CB 0.730 32.802 32.500 -0.714 0.000 1.027 99 K HN 0.386 nan 8.250 nan 0.000 0.478 100 D N 6.138 126.347 120.400 -0.318 0.000 2.402 100 D HA 0.057 4.697 4.640 0.000 0.000 0.235 100 D C 0.095 176.292 176.300 -0.173 0.000 1.226 100 D CA -0.434 53.462 54.000 -0.174 0.000 0.918 100 D CB 0.228 40.951 40.800 -0.128 0.000 1.043 100 D HN 0.397 nan 8.370 nan 0.000 0.506 101 I N 2.842 123.330 120.570 -0.137 0.000 2.598 101 I HA 0.146 4.316 4.170 0.000 0.000 0.284 101 I C 1.853 177.917 176.117 -0.088 0.000 1.140 101 I CA 0.577 61.807 61.300 -0.116 0.000 1.420 101 I CB 0.282 38.232 38.000 -0.083 0.000 1.387 101 I HN 0.743 nan 8.210 nan 0.000 0.553 102 G N 5.606 114.356 108.800 -0.084 0.000 2.232 102 G HA2 -0.282 3.678 3.960 0.000 0.000 0.226 102 G HA3 -0.282 3.678 3.960 0.000 0.000 0.226 102 G C 0.852 175.712 174.900 -0.067 0.000 0.996 102 G CA 0.281 45.342 45.100 -0.064 0.000 0.626 102 G HN 0.638 nan 8.290 nan 0.000 0.509 103 N N 0.990 119.638 118.700 -0.087 0.000 2.203 103 N HA 0.022 4.762 4.740 0.000 0.000 0.207 103 N C 0.951 176.410 175.510 -0.086 0.000 1.130 103 N CA 0.602 53.601 53.050 -0.085 0.000 0.861 103 N CB -0.272 38.160 38.487 -0.092 0.000 1.005 103 N HN 0.530 nan 8.380 nan 0.000 0.507 104 N N 0.875 119.524 118.700 -0.086 0.000 2.710 104 N HA -0.201 4.539 4.740 0.000 0.000 0.249 104 N C -1.327 174.153 175.510 -0.051 0.000 1.059 104 N CA 0.684 53.698 53.050 -0.060 0.000 0.720 104 N CB -0.875 37.596 38.487 -0.027 0.000 0.983 104 N HN 0.403 nan 8.380 nan 0.000 0.544 105 S N -0.841 114.787 115.700 -0.119 0.000 2.638 105 S HA 0.812 5.282 4.470 0.000 0.000 0.274 105 S C -0.990 173.510 174.600 -0.167 0.000 1.157 105 S CA -0.875 57.296 58.200 -0.049 0.000 0.826 105 S CB 1.849 65.005 63.200 -0.074 0.000 1.139 105 S HN 0.179 nan 8.310 nan 0.000 0.474 106 F N 0.142 120.083 119.950 -0.015 0.000 2.551 106 F HA 0.625 5.152 4.527 0.000 0.000 0.316 106 F C -0.215 175.638 175.800 0.089 0.000 1.089 106 F CA -0.910 57.105 58.000 0.024 0.000 0.915 106 F CB 1.788 40.791 39.000 0.006 0.000 1.186 106 F HN 0.500 nan 8.300 nan 0.000 0.456 107 I N 3.925 124.654 120.570 0.264 0.000 2.385 107 I HA 0.378 4.548 4.170 0.000 0.000 0.294 107 I C -0.626 175.663 176.117 0.287 0.000 0.988 107 I CA -0.503 60.952 61.300 0.258 0.000 1.265 107 I CB 1.450 39.545 38.000 0.160 0.000 1.388 107 I HN 0.394 nan 8.210 nan 0.000 0.480 108 I N 6.163 126.897 120.570 0.274 0.000 2.464 108 I HA 0.432 4.602 4.170 0.000 0.000 0.277 108 I C 0.033 176.341 176.117 0.318 0.000 1.040 108 I CA -0.326 61.102 61.300 0.213 0.000 1.153 108 I CB 1.265 39.240 38.000 -0.041 0.000 1.274 108 I HN 0.552 nan 8.210 nan 0.000 0.469 109 A N 4.160 127.204 122.820 0.374 0.000 2.312 109 A HA 0.593 4.913 4.320 0.000 0.000 0.326 109 A C 0.105 177.925 177.584 0.392 0.000 1.172 109 A CA -0.418 51.817 52.037 0.330 0.000 0.821 109 A CB 1.327 20.457 19.000 0.217 0.000 1.166 109 A HN 0.576 nan 8.150 nan 0.000 0.493 110 S N 0.828 116.647 115.700 0.199 0.000 2.531 110 S HA 0.143 4.613 4.470 0.000 0.000 0.279 110 S C 0.792 175.393 174.600 0.001 0.000 1.305 110 S CA -0.203 57.926 58.200 -0.118 0.000 1.058 110 S CB -0.076 63.016 63.200 -0.179 0.000 0.899 110 S HN 0.710 nan 8.310 nan 0.000 0.493 111 Y N 4.851 125.071 120.300 -0.134 0.000 2.274 111 Y HA -0.087 4.463 4.550 0.000 0.000 0.290 111 Y C 2.171 178.068 175.900 -0.004 0.000 1.145 111 Y CA 2.196 60.280 58.100 -0.027 0.000 1.203 111 Y CB -0.114 38.343 38.460 -0.005 0.000 0.984 111 Y HN 0.804 nan 8.280 nan 0.000 0.533 112 K N 0.081 120.491 120.400 0.017 0.000 2.148 112 K HA -0.163 4.157 4.320 0.000 0.000 0.204 112 K C -0.145 176.491 176.600 0.060 0.000 1.050 112 K CA 1.412 57.717 56.287 0.030 0.000 0.942 112 K CB -0.023 32.547 32.500 0.116 0.000 0.724 112 K HN 0.231 nan 8.250 nan 0.000 0.446 113 N N -0.696 118.078 118.700 0.122 0.000 2.747 113 N HA 0.122 4.862 4.740 0.000 0.000 0.262 113 N C -2.669 172.845 175.510 0.007 0.000 1.261 113 N CA -1.522 51.568 53.050 0.066 0.000 0.809 113 N CB 1.894 40.484 38.487 0.172 0.000 1.450 113 N HN -0.153 nan 8.380 nan 0.000 0.560 114 P HA 0.033 nan 4.420 nan 0.000 0.242 114 P C 0.292 177.606 177.300 0.024 0.000 1.197 114 P CA 0.454 63.568 63.100 0.022 0.000 0.765 114 P CB 0.354 32.071 31.700 0.029 0.000 0.936 115 N N -0.150 118.553 118.700 0.005 0.000 2.512 115 N HA 0.017 4.757 4.740 0.000 0.000 0.183 115 N C 0.621 176.116 175.510 -0.026 0.000 1.073 115 N CA 0.563 53.615 53.050 0.003 0.000 0.911 115 N CB 0.220 38.711 38.487 0.006 0.000 0.964 115 N HN 0.311 nan 8.380 nan 0.000 0.447 116 L N 1.332 122.508 121.223 -0.079 0.000 2.307 116 L HA 0.435 4.775 4.340 0.000 0.000 0.284 116 L C -0.166 176.655 176.870 -0.081 0.000 1.023 116 L CA -0.846 53.889 54.840 -0.174 0.000 0.810 116 L CB 2.008 43.795 42.059 -0.452 0.000 1.231 116 L HN -0.201 nan 8.230 nan 0.000 0.423 117 V N 1.412 121.317 119.914 -0.014 0.000 2.962 117 V HA 0.529 4.649 4.120 0.000 0.000 0.313 117 V C -0.222 175.948 176.094 0.127 0.000 1.099 117 V CA -1.077 61.293 62.300 0.117 0.000 0.971 117 V CB 1.980 33.896 31.823 0.155 0.000 1.028 117 V HN 0.560 nan 8.190 nan 0.000 0.430 118 L N 2.961 124.279 121.223 0.159 0.000 2.485 118 L HA 0.295 4.635 4.340 0.000 0.000 0.275 118 L C -0.690 176.403 176.870 0.373 0.000 1.207 118 L CA 0.306 55.218 54.840 0.121 0.000 0.855 118 L CB 0.189 42.159 42.059 -0.149 0.000 1.114 118 L HN 0.866 nan 8.230 nan 0.000 0.485 119 Y N 2.127 122.544 120.300 0.195 0.000 2.373 119 Y HA 0.546 5.096 4.550 0.000 0.000 0.336 119 Y C -0.130 175.923 175.900 0.256 0.000 0.979 119 Y CA -0.981 57.258 58.100 0.232 0.000 1.080 119 Y CB 1.555 40.073 38.460 0.097 0.000 1.190 119 Y HN 0.598 nan 8.280 nan 0.000 0.446 120 A N 4.830 127.733 122.820 0.139 0.000 2.350 120 A HA 0.184 4.504 4.320 0.000 0.000 0.293 120 A C -0.567 177.147 177.584 0.217 0.000 1.231 120 A CA -0.300 51.866 52.037 0.215 0.000 0.883 120 A CB -0.119 19.003 19.000 0.203 0.000 1.133 120 A HN 0.701 nan 8.150 nan 0.000 0.533 121 D N 3.382 123.943 120.400 0.268 0.000 2.441 121 D HA 0.138 4.778 4.640 0.000 0.000 0.221 121 D C 1.484 177.883 176.300 0.165 0.000 1.156 121 D CA 0.474 54.611 54.000 0.229 0.000 0.896 121 D CB 0.722 41.628 40.800 0.176 0.000 1.028 121 D HN 0.546 nan 8.370 nan 0.000 0.509 122 T N -0.189 114.475 114.554 0.183 0.000 3.088 122 T HA -0.022 4.328 4.350 0.000 0.000 0.259 122 T C 1.744 176.516 174.700 0.120 0.000 1.122 122 T CA 0.353 62.552 62.100 0.165 0.000 1.095 122 T CB 0.135 69.128 68.868 0.209 0.000 0.930 122 T HN 0.136 nan 8.240 nan 0.000 0.508 123 V N 1.569 121.542 119.914 0.099 0.000 2.379 123 V HA 0.197 4.317 4.120 0.000 0.000 0.243 123 V C 3.124 179.257 176.094 0.065 0.000 1.035 123 V CA 1.378 63.720 62.300 0.071 0.000 1.035 123 V CB -1.109 30.743 31.823 0.049 0.000 0.673 123 V HN 0.615 nan 8.190 nan 0.000 0.457 124 A N -1.053 121.807 122.820 0.067 0.000 2.167 124 A HA 0.012 4.332 4.320 0.000 0.000 0.214 124 A C 1.131 178.756 177.584 0.068 0.000 1.151 124 A CA 0.055 52.128 52.037 0.060 0.000 0.735 124 A CB -0.160 18.873 19.000 0.055 0.000 0.802 124 A HN 0.425 nan 8.150 nan 0.000 0.467 125 R N -0.287 120.265 120.500 0.086 0.000 3.267 125 R HA -0.181 4.160 4.340 0.000 0.000 0.254 125 R C -0.708 175.639 176.300 0.078 0.000 0.993 125 R CA 1.181 57.339 56.100 0.097 0.000 0.670 125 R CB -2.655 27.707 30.300 0.103 0.000 1.125 125 R HN 0.966 nan 8.270 nan 0.000 0.434 126 N N -1.318 117.423 118.700 0.068 0.000 3.243 126 N HA 0.556 5.296 4.740 0.000 0.000 0.280 126 N C -0.694 174.825 175.510 0.014 0.000 1.545 126 N CA -0.979 52.087 53.050 0.027 0.000 0.854 126 N CB 0.890 39.397 38.487 0.033 0.000 1.612 126 N HN 0.030 nan 8.380 nan 0.000 0.577 127 L N -0.278 120.914 121.223 -0.051 0.000 2.325 127 L HA 0.598 4.938 4.340 0.000 0.000 0.278 127 L C 0.369 177.253 176.870 0.023 0.000 1.023 127 L CA -0.716 54.089 54.840 -0.058 0.000 0.811 127 L CB 1.531 43.420 42.059 -0.284 0.000 1.249 127 L HN 0.830 nan 8.230 nan 0.000 0.431 128 K N 2.425 122.880 120.400 0.091 0.000 2.126 128 K HA 0.801 5.121 4.320 0.000 0.000 0.245 128 K C -1.324 175.292 176.600 0.026 0.000 1.068 128 K CA -1.018 55.311 56.287 0.071 0.000 0.877 128 K CB 1.484 34.027 32.500 0.072 0.000 1.406 128 K HN 0.328 nan 8.250 nan 0.000 0.490 129 L N 0.377 121.544 121.223 -0.093 0.000 2.333 129 L HA 0.561 4.901 4.340 0.000 0.000 0.269 129 L C -0.562 176.211 176.870 -0.160 0.000 1.010 129 L CA -0.864 53.842 54.840 -0.224 0.000 0.818 129 L CB 2.079 43.729 42.059 -0.682 0.000 1.306 129 L HN 0.812 nan 8.230 nan 0.000 0.430 130 S N -0.333 115.322 115.700 -0.076 0.000 2.588 130 S HA 0.623 5.093 4.470 0.000 0.000 0.275 130 S C -0.460 174.131 174.600 -0.015 0.000 1.130 130 S CA -0.467 57.713 58.200 -0.034 0.000 0.855 130 S CB 1.872 65.148 63.200 0.128 0.000 1.116 130 S HN 0.730 nan 8.310 nan 0.000 0.472 131 T N 1.217 115.770 114.554 -0.002 0.000 2.788 131 T HA 0.495 4.845 4.350 0.000 0.000 0.287 131 T C 0.529 175.263 174.700 0.056 0.000 1.007 131 T CA -0.621 61.490 62.100 0.018 0.000 1.005 131 T CB -0.122 68.755 68.868 0.016 0.000 1.012 131 T HN 0.554 nan 8.240 nan 0.000 0.530 132 L N 2.900 124.155 121.223 0.054 0.000 2.483 132 L HA 0.321 4.662 4.340 0.000 0.000 0.276 132 L C 0.576 177.484 176.870 0.062 0.000 1.213 132 L CA -0.066 54.813 54.840 0.065 0.000 0.843 132 L CB -0.122 41.969 42.059 0.052 0.000 1.107 132 L HN 1.024 nan 8.230 nan 0.000 0.487 133 N N -0.312 118.429 118.700 0.068 0.000 3.308 133 N HA 0.185 4.925 4.740 0.000 0.000 0.276 133 N C -0.769 174.770 175.510 0.048 0.000 1.533 133 N CA -0.844 52.244 53.050 0.062 0.000 0.878 133 N CB 0.448 38.987 38.487 0.087 0.000 1.566 133 N HN 0.232 nan 8.380 nan 0.000 0.546 134 N N -0.795 117.929 118.700 0.039 0.000 2.268 134 N HA 0.071 4.811 4.740 0.000 0.000 0.204 134 N C -0.420 175.097 175.510 0.012 0.000 1.124 134 N CA 0.074 53.135 53.050 0.018 0.000 0.838 134 N CB -0.138 38.356 38.487 0.012 0.000 0.994 134 N HN 0.689 nan 8.380 nan 0.000 0.489 135 S N -0.093 115.630 115.700 0.039 0.000 2.617 135 S HA 0.264 4.734 4.470 0.000 0.000 0.269 135 S C 1.058 175.620 174.600 -0.064 0.000 1.292 135 S CA -0.544 57.682 58.200 0.042 0.000 1.010 135 S CB 1.346 64.650 63.200 0.174 0.000 0.944 135 S HN -0.002 nan 8.310 nan 0.000 0.536 136 N N 0.568 119.169 118.700 -0.165 0.000 2.512 136 N HA 0.001 4.741 4.740 0.000 0.000 0.183 136 N C 0.667 175.877 175.510 -0.501 0.000 1.073 136 N CA 0.698 53.548 53.050 -0.333 0.000 0.911 136 N CB -0.500 37.759 38.487 -0.380 0.000 0.964 136 N HN 0.729 nan 8.380 nan 0.000 0.447 137 Y N 0.791 120.857 120.300 -0.390 0.000 2.571 137 Y HA 0.037 4.587 4.550 0.000 0.000 0.294 137 Y C 1.913 177.366 175.900 -0.746 0.000 1.141 137 Y CA 0.425 58.127 58.100 -0.665 0.000 1.308 137 Y CB -0.250 37.629 38.460 -0.969 0.000 1.002 137 Y HN 0.114 nan 8.280 nan 0.000 0.551 138 I N -2.789 117.574 120.570 -0.345 0.000 3.941 138 I HA 0.275 4.445 4.170 0.000 0.000 0.335 138 I C -0.192 175.740 176.117 -0.309 0.000 1.402 138 I CA -0.131 61.069 61.300 -0.167 0.000 1.112 138 I CB 0.047 38.094 38.000 0.078 0.000 1.043 138 I HN -0.220 nan 8.210 nan 0.000 0.395 139 K N 1.348 121.354 120.400 -0.658 0.000 2.221 139 K HA 0.668 4.988 4.320 0.000 0.000 0.258 139 K C -1.454 174.594 176.600 -0.920 0.000 0.944 139 K CA -0.527 55.447 56.287 -0.520 0.000 0.823 139 K CB 2.098 34.417 32.500 -0.302 0.000 1.113 139 K HN -0.040 nan 8.250 nan 0.000 0.431 140 F N 1.754 121.674 119.950 -0.050 0.000 2.576 140 F HA 0.468 4.995 4.527 0.000 0.000 0.313 140 F C -0.141 175.619 175.800 -0.067 0.000 1.078 140 F CA -0.929 56.999 58.000 -0.120 0.000 0.921 140 F CB 1.260 40.134 39.000 -0.210 0.000 1.232 140 F HN 0.203 nan 8.300 nan 0.000 0.459 141 I N 4.204 124.787 120.570 0.022 0.000 2.297 141 I HA 0.352 4.522 4.170 0.000 0.000 0.291 141 I C -0.652 175.428 176.117 -0.063 0.000 1.033 141 I CA -0.156 61.149 61.300 0.007 0.000 1.253 141 I CB 0.671 38.633 38.000 -0.064 0.000 1.396 141 I HN 0.377 nan 8.210 nan 0.000 0.476 142 I N 6.562 127.110 120.570 -0.035 0.000 2.330 142 I HA 0.395 4.565 4.170 0.000 0.000 0.289 142 I C -0.171 175.900 176.117 -0.077 0.000 1.001 142 I CA -0.281 60.888 61.300 -0.219 0.000 1.193 142 I CB 1.410 39.020 38.000 -0.649 0.000 1.345 142 I HN 0.629 nan 8.210 nan 0.000 0.461 143 E N 4.767 124.942 120.200 -0.042 0.000 2.331 143 E HA 0.188 4.538 4.350 0.000 0.000 0.275 143 E C -1.176 175.439 176.600 0.026 0.000 0.895 143 E CA -0.841 55.562 56.400 0.005 0.000 0.753 143 E CB 2.007 31.722 29.700 0.025 0.000 1.216 143 E HN 0.606 nan 8.360 nan 0.000 0.434 144 D N 1.927 122.329 120.400 0.003 0.000 2.648 144 D HA -0.188 4.452 4.640 0.000 0.000 0.229 144 D C 0.896 177.212 176.300 0.028 0.000 1.119 144 D CA 0.835 54.842 54.000 0.010 0.000 0.850 144 D CB 0.430 41.190 40.800 -0.067 0.000 1.169 144 D HN 0.523 nan 8.370 nan 0.000 0.489 145 Y N 2.989 123.311 120.300 0.037 0.000 2.352 145 Y HA -0.053 4.497 4.550 0.000 0.000 0.292 145 Y C 1.534 177.461 175.900 0.047 0.000 1.136 145 Y CA 0.718 58.847 58.100 0.049 0.000 1.227 145 Y CB -0.504 37.987 38.460 0.053 0.000 0.991 145 Y HN 0.432 nan 8.280 nan 0.000 0.545 146 I N 0.703 120.923 120.570 -0.582 0.000 2.202 146 I HA -0.229 3.942 4.170 0.000 0.000 0.242 146 I C 2.385 178.435 176.117 -0.113 0.000 1.091 146 I CA 1.349 62.428 61.300 -0.367 0.000 1.368 146 I CB -0.383 37.400 38.000 -0.361 0.000 1.058 146 I HN 0.213 nan 8.210 nan 0.000 0.410 147 I N -0.080 120.412 120.570 -0.130 0.000 2.208 147 I HA -0.326 3.844 4.170 0.000 0.000 0.245 147 I C 2.779 178.868 176.117 -0.047 0.000 1.097 147 I CA 1.485 62.691 61.300 -0.156 0.000 1.363 147 I CB -0.461 37.248 38.000 -0.484 0.000 1.051 147 I HN 0.226 nan 8.210 nan 0.000 0.413 148 S N 0.664 116.359 115.700 -0.007 0.000 2.359 148 S HA -0.227 4.243 4.470 0.000 0.000 0.224 148 S C 1.708 176.323 174.600 0.025 0.000 1.035 148 S CA 1.945 60.187 58.200 0.071 0.000 1.018 148 S CB -0.286 63.010 63.200 0.160 0.000 0.876 148 S HN 0.373 nan 8.310 nan 0.000 0.448 149 D N 0.931 121.327 120.400 -0.007 0.000 2.117 149 D HA -0.016 4.624 4.640 0.000 0.000 0.197 149 D C 1.782 177.998 176.300 -0.140 0.000 0.987 149 D CA 1.072 55.013 54.000 -0.098 0.000 0.829 149 D CB -0.210 40.584 40.800 -0.011 0.000 0.961 149 D HN 0.414 nan 8.370 nan 0.000 0.460 150 L N -0.417 120.789 121.223 -0.028 0.000 2.463 150 L HA 0.101 4.441 4.340 0.000 0.000 0.219 150 L C 0.752 177.720 176.870 0.164 0.000 1.088 150 L CA -0.274 54.593 54.840 0.044 0.000 0.849 150 L CB -0.128 41.829 42.059 -0.171 0.000 1.012 150 L HN -0.128 nan 8.230 nan 0.000 0.468 151 N N 1.652 120.457 118.700 0.176 0.000 2.468 151 N HA -0.049 4.691 4.740 0.000 0.000 0.265 151 N C 0.229 175.846 175.510 0.178 0.000 1.199 151 N CA 0.472 53.650 53.050 0.213 0.000 0.928 151 N CB 0.013 38.602 38.487 0.170 0.000 1.059 151 N HN 0.102 nan 8.380 nan 0.000 0.467 152 N N 1.177 119.986 118.700 0.182 0.000 2.741 152 N HA -0.266 4.474 4.740 0.000 0.000 0.251 152 N C -0.963 174.684 175.510 0.229 0.000 1.112 152 N CA 0.503 53.648 53.050 0.158 0.000 0.750 152 N CB -1.628 36.928 38.487 0.114 0.000 1.119 152 N HN 0.378 nan 8.380 nan 0.000 0.561 153 F N 2.326 122.306 119.950 0.049 0.000 2.421 153 F HA 0.285 4.812 4.527 0.000 0.000 0.358 153 F C 0.495 176.335 175.800 0.067 0.000 1.115 153 F CA -0.591 57.433 58.000 0.041 0.000 1.160 153 F CB 0.592 39.598 39.000 0.010 0.000 1.123 153 F HN -0.171 nan 8.300 nan 0.000 0.508 154 T N 6.816 121.416 114.554 0.076 0.000 2.749 154 T HA 0.504 4.854 4.350 0.000 0.000 0.295 154 T C -0.236 174.213 174.700 -0.418 0.000 0.936 154 T CA -0.179 61.866 62.100 -0.091 0.000 1.060 154 T CB -0.199 68.688 68.868 0.031 0.000 0.904 154 T HN 0.748 nan 8.240 nan 0.000 0.500 155 C N 2.622 121.688 119.300 -0.389 0.000 3.236 155 C HA 0.885 5.345 4.460 0.000 0.000 0.312 155 C C -0.815 174.079 174.990 -0.159 0.000 1.374 155 C CA -1.494 57.206 59.018 -0.531 0.000 1.455 155 C CB 1.398 28.620 27.740 -0.863 0.000 1.834 155 C HN 0.962 nan 8.230 nan 0.000 0.460 156 K N 0.848 121.122 120.400 -0.211 0.000 2.208 156 K HA 0.876 5.196 4.320 0.000 0.000 0.247 156 K C -1.412 175.120 176.600 -0.114 0.000 0.953 156 K CA -0.565 55.636 56.287 -0.142 0.000 0.837 156 K CB 1.508 33.694 32.500 -0.523 0.000 1.131 156 K HN 0.765 nan 8.250 nan 0.000 0.431 157 I N 1.655 122.203 120.570 -0.036 0.000 2.447 157 I HA 0.208 4.378 4.170 0.000 0.000 0.287 157 I C -0.948 175.199 176.117 0.050 0.000 1.023 157 I CA -0.657 60.610 61.300 -0.055 0.000 1.083 157 I CB 2.221 40.048 38.000 -0.288 0.000 1.245 157 I HN 0.638 nan 8.210 nan 0.000 0.434 158 S N 6.986 122.763 115.700 0.129 0.000 2.513 158 S HA 0.564 5.035 4.470 0.000 0.000 0.299 158 S C -2.621 172.124 174.600 0.242 0.000 1.087 158 S CA -1.306 56.990 58.200 0.161 0.000 1.012 158 S CB 2.177 65.393 63.200 0.026 0.000 1.044 158 S HN 0.369 nan 8.310 nan 0.000 0.485 159 P HA 0.191 nan 4.420 nan 0.000 0.271 159 P C 0.965 178.152 177.300 -0.188 0.000 1.216 159 P CA -0.420 62.516 63.100 -0.274 0.000 0.776 159 P CB 0.289 31.817 31.700 -0.288 0.000 0.881 160 I N 0.376 120.792 120.570 -0.256 0.000 2.567 160 I HA -0.196 3.974 4.170 0.000 0.000 0.257 160 I C 1.646 177.683 176.117 -0.133 0.000 1.184 160 I CA 1.298 62.505 61.300 -0.156 0.000 1.451 160 I CB -0.763 37.144 38.000 -0.155 0.000 1.089 160 I HN 0.139 nan 8.210 nan 0.000 0.441 161 L N 0.488 121.612 121.223 -0.165 0.000 2.465 161 L HA 0.048 4.388 4.340 0.000 0.000 0.224 161 L C 0.114 176.936 176.870 -0.080 0.000 1.145 161 L CA 0.819 55.587 54.840 -0.120 0.000 0.834 161 L CB -0.309 41.669 42.059 -0.135 0.000 0.944 161 L HN 0.375 nan 8.230 nan 0.000 0.451 162 D N -1.007 119.352 120.400 -0.069 0.000 2.312 162 D HA 0.134 4.775 4.640 0.000 0.000 0.229 162 D C 0.393 176.680 176.300 -0.022 0.000 1.337 162 D CA -0.196 53.782 54.000 -0.036 0.000 0.964 162 D CB 0.700 41.487 40.800 -0.022 0.000 1.456 162 D HN -0.107 nan 8.370 nan 0.000 0.547 163 L N 1.932 123.139 121.223 -0.027 0.000 2.551 163 L HA 0.046 4.386 4.340 0.000 0.000 0.228 163 L C 1.388 178.238 176.870 -0.034 0.000 1.153 163 L CA 0.409 55.229 54.840 -0.034 0.000 0.851 163 L CB -0.073 41.962 42.059 -0.040 0.000 0.959 163 L HN 0.208 nan 8.230 nan 0.000 0.451 164 N N 0.046 118.746 118.700 -0.001 0.000 2.336 164 N HA 0.065 4.805 4.740 0.000 0.000 0.189 164 N C 0.057 175.616 175.510 0.081 0.000 1.113 164 N CA 0.472 53.544 53.050 0.037 0.000 0.858 164 N CB 0.410 38.924 38.487 0.046 0.000 0.970 164 N HN 0.361 nan 8.380 nan 0.000 0.471 165 K N 0.203 120.642 120.400 0.065 0.000 2.340 165 K HA 0.584 4.904 4.320 0.000 0.000 0.244 165 K C -0.545 176.134 176.600 0.131 0.000 0.973 165 K CA -0.875 55.478 56.287 0.110 0.000 0.828 165 K CB 2.951 35.495 32.500 0.074 0.000 1.226 165 K HN -0.203 nan 8.250 nan 0.000 0.437 166 V N -2.095 117.940 119.914 0.200 0.000 3.007 166 V HA 0.458 4.578 4.120 0.000 0.000 0.311 166 V C -0.373 175.857 176.094 0.226 0.000 1.120 166 V CA -1.145 61.278 62.300 0.205 0.000 0.980 166 V CB 1.731 33.711 31.823 0.261 0.000 1.033 166 V HN 0.425 nan 8.190 nan 0.000 0.429 167 V N 4.180 124.201 119.914 0.178 0.000 2.479 167 V HA 0.401 4.521 4.120 0.000 0.000 0.281 167 V C 0.305 176.614 176.094 0.359 0.000 1.031 167 V CA 0.445 62.823 62.300 0.130 0.000 1.038 167 V CB 0.296 31.991 31.823 -0.213 0.000 0.981 167 V HN 1.176 nan 8.190 nan 0.000 0.478 168 Q N 3.382 123.364 119.800 0.303 0.000 2.416 168 Q HA 0.579 4.919 4.340 0.000 0.000 0.281 168 Q C -0.829 175.280 176.000 0.183 0.000 1.067 168 Q CA -0.929 55.022 55.803 0.246 0.000 0.809 168 Q CB 2.007 30.819 28.738 0.123 0.000 1.418 168 Q HN 0.614 nan 8.270 nan 0.000 0.411 169 Q N 1.023 120.835 119.800 0.021 0.000 2.314 169 Q HA 0.154 4.494 4.340 0.000 0.000 0.258 169 Q C 0.253 176.219 176.000 -0.057 0.000 0.954 169 Q CA -0.174 55.616 55.803 -0.022 0.000 0.890 169 Q CB 1.338 29.992 28.738 -0.139 0.000 1.210 169 Q HN 0.732 nan 8.270 nan 0.000 0.410 170 V N 3.187 123.075 119.914 -0.043 0.000 2.255 170 V HA -0.224 3.896 4.120 0.000 0.000 0.247 170 V C 0.450 176.475 176.094 -0.116 0.000 1.051 170 V CA 2.406 64.656 62.300 -0.083 0.000 1.018 170 V CB -0.706 31.084 31.823 -0.055 0.000 0.641 170 V HN 1.036 nan 8.190 nan 0.000 0.445 171 D N -4.464 115.882 120.400 -0.091 0.000 2.779 171 D HA 0.142 4.782 4.640 0.000 0.000 0.331 171 D C 0.389 176.643 176.300 -0.078 0.000 1.331 171 D CA -0.004 53.939 54.000 -0.095 0.000 0.866 171 D CB 1.466 42.213 40.800 -0.089 0.000 1.409 171 D HN -0.219 nan 8.370 nan 0.000 0.486 172 V N -0.301 119.569 119.914 -0.073 0.000 2.380 172 V HA -0.176 3.944 4.120 0.000 0.000 0.251 172 V C 1.628 177.694 176.094 -0.045 0.000 1.063 172 V CA 3.652 65.915 62.300 -0.061 0.000 1.055 172 V CB -0.724 31.067 31.823 -0.053 0.000 0.657 172 V HN 0.907 nan 8.190 nan 0.000 0.455 173 T N -3.349 111.181 114.554 -0.040 0.000 3.010 173 T HA 0.174 4.524 4.350 0.000 0.000 0.257 173 T C 0.699 175.384 174.700 -0.026 0.000 1.020 173 T CA 0.117 62.200 62.100 -0.029 0.000 0.938 173 T CB -0.347 68.507 68.868 -0.024 0.000 1.049 173 T HN 0.392 nan 8.240 nan 0.000 0.522 174 N N 2.008 120.689 118.700 -0.031 0.000 2.469 174 N HA 0.277 5.017 4.740 0.000 0.000 0.239 174 N C 0.514 176.012 175.510 -0.019 0.000 1.053 174 N CA -0.549 52.486 53.050 -0.025 0.000 0.937 174 N CB 0.503 38.971 38.487 -0.030 0.000 1.163 174 N HN 0.381 nan 8.380 nan 0.000 0.509 175 L N 1.364 122.583 121.223 -0.006 0.000 2.612 175 L HA 0.146 4.486 4.340 0.000 0.000 0.230 175 L C 0.654 177.542 176.870 0.029 0.000 1.140 175 L CA -0.105 54.740 54.840 0.009 0.000 0.896 175 L CB -0.431 41.635 42.059 0.011 0.000 1.065 175 L HN 0.355 nan 8.230 nan 0.000 0.447 176 N N 0.675 119.389 118.700 0.022 0.000 2.416 176 N HA 0.107 4.847 4.740 0.000 0.000 0.246 176 N C -0.385 175.157 175.510 0.054 0.000 1.260 176 N CA 0.233 53.305 53.050 0.036 0.000 0.897 176 N CB 1.921 40.423 38.487 0.024 0.000 1.110 176 N HN -0.181 nan 8.380 nan 0.000 0.439 177 V N 2.255 122.210 119.914 0.069 0.000 2.487 177 V HA 0.384 4.505 4.120 0.000 0.000 0.298 177 V C -0.073 176.065 176.094 0.074 0.000 1.028 177 V CA -0.788 61.565 62.300 0.088 0.000 0.860 177 V CB 1.371 33.242 31.823 0.080 0.000 0.991 177 V HN 0.855 nan 8.190 nan 0.000 0.427 178 N N 3.891 122.649 118.700 0.096 0.000 2.972 178 N HA 0.561 5.301 4.740 0.000 0.000 0.262 178 N C -1.455 174.149 175.510 0.156 0.000 1.478 178 N CA -0.895 52.224 53.050 0.115 0.000 0.841 178 N CB 1.691 40.246 38.487 0.114 0.000 1.512 178 N HN 0.424 nan 8.380 nan 0.000 0.548 179 L N 0.152 121.483 121.223 0.180 0.000 2.312 179 L HA 0.621 4.961 4.340 0.000 0.000 0.281 179 L C -1.345 175.687 176.870 0.271 0.000 1.070 179 L CA -0.239 54.723 54.840 0.203 0.000 0.805 179 L CB 0.211 42.368 42.059 0.164 0.000 1.174 179 L HN 0.673 nan 8.230 nan 0.000 0.434 180 Y N 1.672 122.034 120.300 0.103 0.000 2.592 180 Y HA 0.315 4.865 4.550 0.000 0.000 0.334 180 Y C -0.070 175.897 175.900 0.111 0.000 1.136 180 Y CA -0.802 57.351 58.100 0.089 0.000 1.042 180 Y CB 1.675 40.178 38.460 0.072 0.000 1.325 180 Y HN 0.613 nan 8.280 nan 0.000 0.457 181 T N 4.766 119.249 114.554 -0.119 0.000 2.891 181 T HA -0.164 4.186 4.350 0.000 0.000 0.296 181 T C -0.243 174.610 174.700 0.255 0.000 1.025 181 T CA 0.299 62.419 62.100 0.032 0.000 1.149 181 T CB 0.073 68.876 68.868 -0.107 0.000 1.007 181 T HN 0.504 nan 8.240 nan 0.000 0.528 182 W N 5.305 126.623 121.300 0.029 0.000 2.322 182 W HA 0.115 4.775 4.660 0.000 0.000 0.328 182 W C -0.387 176.128 176.519 -0.007 0.000 1.395 182 W CA -0.497 56.834 57.345 -0.024 0.000 1.267 182 W CB 0.334 29.719 29.460 -0.125 0.000 1.259 182 W HN 0.793 nan 8.180 nan 0.000 0.560 183 D N 4.134 124.191 120.400 -0.572 0.000 2.692 183 D HA 0.017 4.657 4.640 0.000 0.000 0.290 183 D C -0.153 175.817 176.300 -0.550 0.000 1.455 183 D CA -0.531 53.215 54.000 -0.423 0.000 0.796 183 D CB -1.202 39.541 40.800 -0.096 0.000 1.131 183 D HN 0.466 nan 8.370 nan 0.000 0.467 184 Y N -0.643 118.629 120.300 -1.713 0.000 4.409 184 Y HA -0.177 4.373 4.550 0.000 0.000 0.228 184 Y C 1.270 176.781 175.900 -0.648 0.000 1.108 184 Y CA 0.355 57.667 58.100 -1.313 0.000 1.955 184 Y CB -1.703 36.408 38.460 -0.582 0.000 1.615 184 Y HN 0.352 nan 8.280 nan 0.000 0.665 185 G N 0.271 108.803 108.800 -0.447 0.000 2.527 185 G HA2 0.274 4.234 3.960 0.000 0.000 0.248 185 G HA3 0.274 4.234 3.960 0.000 0.000 0.248 185 G C 0.732 175.549 174.900 -0.139 0.000 1.231 185 G CA -0.029 44.945 45.100 -0.209 0.000 0.838 185 G HN 0.433 nan 8.290 nan 0.000 0.570 186 R N 0.906 121.341 120.500 -0.108 0.000 2.120 186 R HA -0.136 4.204 4.340 0.000 0.000 0.234 186 R C 2.239 178.443 176.300 -0.161 0.000 1.123 186 R CA 1.648 57.688 56.100 -0.100 0.000 0.975 186 R CB -0.067 30.181 30.300 -0.087 0.000 0.866 186 R HN 0.734 nan 8.270 nan 0.000 0.446 187 N N 0.243 118.840 118.700 -0.171 0.000 2.550 187 N HA -0.162 4.579 4.740 0.000 0.000 0.186 187 N C 0.407 175.759 175.510 -0.263 0.000 1.110 187 N CA 0.919 53.830 53.050 -0.232 0.000 0.912 187 N CB 0.052 38.432 38.487 -0.178 0.000 0.968 187 N HN 0.456 nan 8.380 nan 0.000 0.448 188 Q N -0.463 119.250 119.800 -0.145 0.000 2.219 188 Q HA 0.258 4.598 4.340 0.000 0.000 0.209 188 Q C -0.371 175.683 176.000 0.090 0.000 0.854 188 Q CA 0.037 55.866 55.803 0.042 0.000 0.960 188 Q CB 0.798 29.666 28.738 0.217 0.000 1.116 188 Q HN 0.305 nan 8.270 nan 0.000 0.500 189 K N 0.123 120.417 120.400 -0.176 0.000 2.328 189 K HA 0.508 4.828 4.320 0.000 0.000 0.246 189 K C -1.482 174.883 176.600 -0.392 0.000 0.955 189 K CA -0.530 55.702 56.287 -0.092 0.000 0.817 189 K CB 1.572 34.092 32.500 0.034 0.000 1.208 189 K HN -0.102 nan 8.250 nan 0.000 0.432 190 W N 0.029 121.335 121.300 0.011 0.000 3.032 190 W HA 0.331 4.991 4.660 0.000 0.000 0.335 190 W C -0.676 175.866 176.519 0.038 0.000 1.154 190 W CA -0.579 56.797 57.345 0.052 0.000 1.204 190 W CB 2.047 31.553 29.460 0.077 0.000 1.416 190 W HN 0.260 nan 8.180 nan 0.000 0.521 191 T N 3.519 118.276 114.554 0.338 0.000 2.770 191 T HA 0.526 4.876 4.350 0.000 0.000 0.283 191 T C -0.229 174.630 174.700 0.266 0.000 0.988 191 T CA -0.516 61.718 62.100 0.223 0.000 0.957 191 T CB 0.430 69.386 68.868 0.147 0.000 0.930 191 T HN 0.126 nan 8.240 nan 0.000 0.443 192 I N 3.858 124.514 120.570 0.144 0.000 2.395 192 I HA 0.398 4.568 4.170 0.000 0.000 0.289 192 I C 0.606 176.820 176.117 0.162 0.000 1.023 192 I CA -0.412 60.905 61.300 0.028 0.000 1.350 192 I CB 0.727 38.650 38.000 -0.129 0.000 1.409 192 I HN 0.334 nan 8.210 nan 0.000 0.507 193 R N 5.280 125.915 120.500 0.226 0.000 2.502 193 R HA 0.312 4.653 4.340 0.000 0.000 0.300 193 R C -1.366 175.106 176.300 0.287 0.000 0.984 193 R CA -0.934 55.316 56.100 0.250 0.000 0.882 193 R CB 2.144 32.571 30.300 0.213 0.000 1.180 193 R HN 0.433 nan 8.270 nan 0.000 0.444 194 Y N 2.934 123.285 120.300 0.085 0.000 2.335 194 Y HA 0.145 4.695 4.550 0.000 0.000 0.331 194 Y C -0.143 175.724 175.900 -0.056 0.000 1.094 194 Y CA -0.430 57.578 58.100 -0.154 0.000 1.253 194 Y CB 0.774 39.074 38.460 -0.267 0.000 1.203 194 Y HN 0.456 nan 8.280 nan 0.000 0.508 195 N N 5.615 123.968 118.700 -0.579 0.000 2.457 195 N HA 0.064 4.804 4.740 0.000 0.000 0.250 195 N C 0.411 175.452 175.510 -0.781 0.000 0.982 195 N CA -0.142 52.651 53.050 -0.429 0.000 0.941 195 N CB 0.912 39.318 38.487 -0.134 0.000 1.120 195 N HN 0.779 nan 8.380 nan 0.000 0.505 196 E N 2.778 122.694 120.200 -0.475 0.000 2.077 196 E HA -0.176 4.174 4.350 0.000 0.000 0.193 196 E C 0.761 177.212 176.600 -0.248 0.000 0.989 196 E CA 1.275 57.491 56.400 -0.308 0.000 0.800 196 E CB 0.275 29.935 29.700 -0.066 0.000 0.746 196 E HN 0.722 nan 8.360 nan 0.000 0.452 197 E N 0.609 120.680 120.200 -0.216 0.000 2.106 197 E HA -0.095 4.255 4.350 0.000 0.000 0.192 197 E C 1.837 178.307 176.600 -0.217 0.000 0.984 197 E CA 0.710 57.008 56.400 -0.170 0.000 0.806 197 E CB 0.081 29.699 29.700 -0.137 0.000 0.750 197 E HN 0.132 nan 8.360 nan 0.000 0.458 198 K N -0.260 119.950 120.400 -0.317 0.000 2.400 198 K HA 0.150 4.470 4.320 0.000 0.000 0.194 198 K C 0.560 176.979 176.600 -0.303 0.000 1.033 198 K CA 0.491 56.559 56.287 -0.365 0.000 1.021 198 K CB 0.572 32.696 32.500 -0.627 0.000 0.808 198 K HN 0.054 nan 8.250 nan 0.000 0.505 199 A N 1.035 123.644 122.820 -0.351 0.000 2.640 199 A HA -0.155 4.165 4.320 0.000 0.000 0.300 199 A C 0.151 177.637 177.584 -0.163 0.000 1.499 199 A CA 0.961 52.853 52.037 -0.241 0.000 0.759 199 A CB -1.774 17.208 19.000 -0.030 0.000 1.048 199 A HN 0.436 nan 8.150 nan 0.000 0.450 200 A N -1.346 121.251 122.820 -0.372 0.000 2.599 200 A HA 0.819 5.139 4.320 0.000 0.000 0.290 200 A C -0.816 176.720 177.584 -0.079 0.000 1.101 200 A CA -0.548 51.456 52.037 -0.054 0.000 0.674 200 A CB 0.760 19.812 19.000 0.088 0.000 1.277 200 A HN 1.124 nan 8.150 nan 0.000 0.419 201 Y N 0.242 120.697 120.300 0.258 0.000 2.528 201 Y HA 0.622 5.172 4.550 0.000 0.000 0.335 201 Y C 0.545 176.510 175.900 0.108 0.000 1.093 201 Y CA -0.438 57.753 58.100 0.152 0.000 1.134 201 Y CB 1.825 40.257 38.460 -0.047 0.000 1.253 201 Y HN 0.675 nan 8.280 nan 0.000 0.478 202 Q N 1.300 121.186 119.800 0.144 0.000 2.348 202 Q HA 0.509 4.849 4.340 0.000 0.000 0.271 202 Q C -1.789 174.144 176.000 -0.113 0.000 1.067 202 Q CA -0.926 54.875 55.803 -0.003 0.000 0.839 202 Q CB 2.409 31.053 28.738 -0.156 0.000 1.354 202 Q HN 0.539 nan 8.270 nan 0.000 0.447 203 F N 1.461 121.400 119.950 -0.019 0.000 2.347 203 F HA 0.397 4.924 4.527 0.000 0.000 0.366 203 F C -0.623 175.274 175.800 0.162 0.000 1.107 203 F CA -0.574 57.447 58.000 0.036 0.000 1.058 203 F CB 0.662 39.455 39.000 -0.345 0.000 1.236 203 F HN 0.390 nan 8.300 nan 0.000 0.456 204 F N 2.748 122.929 119.950 0.386 0.000 2.411 204 F HA 0.207 4.734 4.527 0.000 0.000 0.355 204 F C 0.798 176.748 175.800 0.250 0.000 1.117 204 F CA -0.577 57.594 58.000 0.284 0.000 1.139 204 F CB 0.579 39.661 39.000 0.137 0.000 1.120 204 F HN 0.436 nan 8.300 nan 0.000 0.493 205 N N 1.659 120.454 118.700 0.158 0.000 2.513 205 N HA -0.039 4.702 4.740 0.000 0.000 0.268 205 N C 1.097 176.500 175.510 -0.178 0.000 1.180 205 N CA 0.319 53.124 53.050 -0.409 0.000 0.948 205 N CB 1.385 39.463 38.487 -0.682 0.000 1.083 205 N HN 0.789 nan 8.380 nan 0.000 0.455 206 T N 0.932 115.343 114.554 -0.238 0.000 3.118 206 T HA 0.008 4.358 4.350 0.000 0.000 0.260 206 T C 1.790 176.431 174.700 -0.098 0.000 1.139 206 T CA 0.319 62.358 62.100 -0.101 0.000 1.085 206 T CB -0.103 68.722 68.868 -0.073 0.000 0.934 206 T HN 0.589 nan 8.240 nan 0.000 0.518 207 I N -0.158 120.323 120.570 -0.149 0.000 3.251 207 I HA 0.331 4.501 4.170 0.000 0.000 0.277 207 I C 0.197 176.273 176.117 -0.068 0.000 1.268 207 I CA 0.272 61.507 61.300 -0.109 0.000 1.449 207 I CB 0.187 38.106 38.000 -0.135 0.000 1.083 207 I HN 0.253 nan 8.210 nan 0.000 0.464 208 L N -1.716 119.478 121.223 -0.049 0.000 2.256 208 L HA 0.376 4.716 4.340 0.000 0.000 0.261 208 L C 1.037 177.934 176.870 0.045 0.000 1.022 208 L CA -0.545 54.294 54.840 -0.001 0.000 0.828 208 L CB 1.698 43.762 42.059 0.008 0.000 1.374 208 L HN -0.306 nan 8.230 nan 0.000 0.436 209 S N -0.689 115.049 115.700 0.064 0.000 2.475 209 S HA 0.115 4.585 4.470 0.000 0.000 0.224 209 S C 0.893 175.606 174.600 0.189 0.000 1.042 209 S CA 0.203 58.453 58.200 0.084 0.000 0.935 209 S CB 0.110 63.335 63.200 0.042 0.000 0.801 209 S HN 0.604 nan 8.310 nan 0.000 0.509 210 N N 0.938 119.757 118.700 0.197 0.000 2.170 210 N HA 0.160 4.900 4.740 0.000 0.000 0.222 210 N C 0.270 175.883 175.510 0.172 0.000 1.218 210 N CA 0.027 53.239 53.050 0.270 0.000 0.889 210 N CB 1.074 39.655 38.487 0.157 0.000 1.083 210 N HN 0.236 nan 8.380 nan 0.000 0.520 211 G N 1.487 110.361 108.800 0.124 0.000 2.333 211 G HA2 0.446 4.407 3.960 0.000 0.000 0.290 211 G HA3 0.446 4.407 3.960 0.000 0.000 0.290 211 G C 0.197 175.063 174.900 -0.057 0.000 1.150 211 G CA -0.206 44.909 45.100 0.025 0.000 0.895 211 G HN -0.009 nan 8.290 nan 0.000 0.444 212 V N 1.677 121.512 119.914 -0.132 0.000 2.769 212 V HA 0.677 4.797 4.120 0.000 0.000 0.312 212 V C 0.032 176.168 176.094 0.070 0.000 1.061 212 V CA -1.575 60.618 62.300 -0.178 0.000 0.931 212 V CB 1.699 33.220 31.823 -0.504 0.000 1.010 212 V HN 0.618 nan 8.190 nan 0.000 0.433 213 L N 3.672 124.994 121.223 0.165 0.000 2.584 213 L HA 0.476 4.816 4.340 0.000 0.000 0.272 213 L C 0.292 177.378 176.870 0.361 0.000 1.195 213 L CA 1.689 56.597 54.840 0.115 0.000 0.920 213 L CB 0.147 41.986 42.059 -0.368 0.000 1.173 213 L HN 1.062 nan 8.230 nan 0.000 0.489 214 T N 4.429 119.183 114.554 0.334 0.000 2.916 214 T HA 0.176 4.526 4.350 0.000 0.000 0.298 214 T C -1.353 173.598 174.700 0.419 0.000 1.031 214 T CA -0.363 61.940 62.100 0.338 0.000 0.993 214 T CB 0.774 69.731 68.868 0.149 0.000 1.045 214 T HN 0.557 nan 8.240 nan 0.000 0.454 215 W N 5.914 127.312 121.300 0.164 0.000 2.485 215 W HA 0.381 5.041 4.660 0.000 0.000 0.315 215 W C -0.800 175.787 176.519 0.114 0.000 1.304 215 W CA -1.725 55.704 57.345 0.140 0.000 1.345 215 W CB -0.076 29.410 29.460 0.042 0.000 1.368 215 W HN 0.412 nan 8.180 nan 0.000 0.497 216 I N 10.486 131.163 120.570 0.177 0.000 2.213 216 I HA -0.063 4.107 4.170 0.000 0.000 0.295 216 I C 1.012 176.929 176.117 -0.332 0.000 1.172 216 I CA -0.430 60.776 61.300 -0.156 0.000 1.443 216 I CB -1.832 36.143 38.000 -0.042 0.000 1.491 216 I HN 0.498 nan 8.210 nan 0.000 0.652 217 F N 2.279 121.786 119.950 -0.738 0.000 2.451 217 F HA -0.095 4.432 4.527 0.000 0.000 0.299 217 F C 2.183 177.781 175.800 -0.337 0.000 1.101 217 F CA 0.686 58.142 58.000 -0.906 0.000 1.436 217 F CB -0.980 37.044 39.000 -1.627 0.000 1.074 217 F HN 0.375 nan 8.300 nan 0.000 0.553 218 S N -0.634 114.669 115.700 -0.661 0.000 2.507 218 S HA -0.106 4.364 4.470 0.000 0.000 0.235 218 S C 0.973 175.493 174.600 -0.134 0.000 0.988 218 S CA 0.714 58.711 58.200 -0.338 0.000 0.944 218 S CB -0.607 62.350 63.200 -0.405 0.000 0.762 218 S HN 0.470 nan 8.310 nan 0.000 0.526 219 N N 1.063 119.711 118.700 -0.086 0.000 2.757 219 N HA 0.384 5.125 4.740 0.000 0.000 0.296 219 N C 0.773 176.352 175.510 0.115 0.000 1.874 219 N CA 0.532 53.589 53.050 0.012 0.000 0.885 219 N CB 0.270 38.756 38.487 -0.001 0.000 1.242 219 N HN 0.417 nan 8.380 nan 0.000 0.488 220 G N 2.169 111.065 108.800 0.160 0.000 2.596 220 G HA2 -0.380 3.580 3.960 0.000 0.000 0.304 220 G HA3 -0.380 3.580 3.960 0.000 0.000 0.304 220 G C 0.526 175.706 174.900 0.467 0.000 1.189 220 G CA 0.323 45.579 45.100 0.260 0.000 0.986 220 G HN 0.521 nan 8.290 nan 0.000 0.548 221 N N 1.590 120.525 118.700 0.391 0.000 2.235 221 N HA 0.167 4.907 4.740 0.000 0.000 0.209 221 N C 0.574 176.293 175.510 0.349 0.000 1.122 221 N CA 0.778 54.061 53.050 0.389 0.000 0.845 221 N CB 0.247 38.913 38.487 0.298 0.000 1.004 221 N HN 0.540 nan 8.380 nan 0.000 0.499 222 T N 0.946 115.706 114.554 0.342 0.000 2.934 222 T HA 0.121 4.471 4.350 0.000 0.000 0.306 222 T C 0.368 175.260 174.700 0.320 0.000 1.042 222 T CA 0.299 62.547 62.100 0.248 0.000 1.145 222 T CB 1.318 70.281 68.868 0.159 0.000 0.982 222 T HN -0.222 nan 8.240 nan 0.000 0.544 223 V N 5.364 125.409 119.914 0.218 0.000 2.487 223 V HA 0.576 4.696 4.120 0.000 0.000 0.298 223 V C 0.147 176.320 176.094 0.132 0.000 1.028 223 V CA -0.760 61.667 62.300 0.211 0.000 0.860 223 V CB 1.753 33.667 31.823 0.152 0.000 0.991 223 V HN 0.770 nan 8.190 nan 0.000 0.427 224 R N 2.523 123.103 120.500 0.133 0.000 2.855 224 R HA 0.699 5.039 4.340 0.000 0.000 0.266 224 R C -1.449 174.921 176.300 0.117 0.000 1.034 224 R CA -0.943 55.216 56.100 0.099 0.000 0.944 224 R CB 2.365 32.704 30.300 0.066 0.000 1.219 224 R HN 0.428 nan 8.270 nan 0.000 0.474 225 V N 1.598 121.581 119.914 0.115 0.000 2.686 225 V HA 0.280 4.401 4.120 0.000 0.000 0.295 225 V C 0.264 176.393 176.094 0.059 0.000 1.055 225 V CA 0.168 62.537 62.300 0.115 0.000 1.050 225 V CB 1.263 33.152 31.823 0.110 0.000 0.984 225 V HN 0.955 nan 8.190 nan 0.000 0.482 226 S N 2.545 118.269 115.700 0.040 0.000 2.579 226 S HA 0.501 4.971 4.470 0.000 0.000 0.272 226 S C -0.554 174.044 174.600 -0.003 0.000 1.141 226 S CA -0.611 57.596 58.200 0.012 0.000 0.843 226 S CB 1.751 64.954 63.200 0.005 0.000 1.122 226 S HN 0.736 nan 8.310 nan 0.000 0.468 227 S N 0.991 116.691 115.700 -0.001 0.000 2.549 227 S HA 0.252 4.722 4.470 0.000 0.000 0.283 227 S C 1.441 176.040 174.600 -0.002 0.000 1.320 227 S CA 0.064 58.268 58.200 0.007 0.000 1.058 227 S CB 0.202 63.411 63.200 0.015 0.000 0.882 227 S HN 1.280 nan 8.310 nan 0.000 0.498 228 S N 3.521 119.225 115.700 0.006 0.000 2.522 228 S HA -0.006 4.464 4.470 0.000 0.000 0.227 228 S C 0.736 175.373 174.600 0.060 0.000 0.986 228 S CA 0.212 58.423 58.200 0.019 0.000 0.929 228 S CB -0.351 62.886 63.200 0.062 0.000 0.769 228 S HN 0.702 nan 8.310 nan 0.000 0.529 229 N N 2.365 121.099 118.700 0.056 0.000 3.298 229 N HA 0.427 5.167 4.740 0.000 0.000 0.292 229 N C -0.578 174.952 175.510 0.033 0.000 1.271 229 N CA 0.824 53.904 53.050 0.050 0.000 1.184 229 N CB -0.446 38.070 38.487 0.047 0.000 1.452 229 N HN 0.662 nan 8.380 nan 0.000 0.534 230 D N -1.372 119.049 120.400 0.034 0.000 2.692 230 D HA 0.608 5.248 4.640 0.000 0.000 0.303 230 D C -0.182 176.137 176.300 0.032 0.000 1.278 230 D CA -0.171 53.843 54.000 0.024 0.000 0.852 230 D CB -0.089 40.719 40.800 0.013 0.000 1.375 230 D HN 0.473 nan 8.370 nan 0.000 0.453 231 Q N -1.402 118.413 119.800 0.024 0.000 2.386 231 Q HA 0.507 4.847 4.340 0.000 0.000 0.282 231 Q C 0.804 176.832 176.000 0.047 0.000 1.050 231 Q CA 0.493 56.313 55.803 0.029 0.000 0.918 231 Q CB -1.465 nan 28.738 nan 0.000 1.266 231 Q HN 2.072 nan 8.270 nan 0.000 0.423 232 N N 1.920 120.649 118.700 0.048 0.000 2.294 232 N HA 0.313 5.054 4.740 0.000 0.000 0.263 232 N C -0.104 175.450 175.510 0.073 0.000 1.281 232 N CA 0.613 53.703 53.050 0.067 0.000 0.846 232 N CB 0.210 nan 38.487 nan 0.000 1.061 232 N HN 0.866 nan 8.380 nan 0.000 0.478 233 N N 0.730 119.505 118.700 0.125 0.000 2.594 233 N HA 0.228 4.968 4.740 0.000 0.000 0.280 233 N C -0.718 174.895 175.510 0.173 0.000 1.156 233 N CA -0.723 52.400 53.050 0.121 0.000 0.831 233 N CB 1.429 39.986 38.487 0.116 0.000 1.379 233 N HN 0.437 nan 8.380 nan 0.000 0.536 234 D N 1.987 122.439 120.400 0.086 0.000 2.311 234 D HA -0.065 4.575 4.640 0.000 0.000 0.212 234 D C 1.444 177.783 176.300 0.066 0.000 0.972 234 D CA 0.902 54.954 54.000 0.087 0.000 0.887 234 D CB 0.160 40.930 40.800 -0.049 0.000 0.915 234 D HN 0.673 nan 8.370 nan 0.000 0.497 235 A N 0.237 123.078 122.820 0.035 0.000 2.168 235 A HA -0.131 4.189 4.320 0.000 0.000 0.215 235 A C 1.803 179.332 177.584 -0.091 0.000 1.152 235 A CA 0.686 52.724 52.037 0.002 0.000 0.716 235 A CB -0.246 18.844 19.000 0.151 0.000 0.794 235 A HN 0.222 nan 8.150 nan 0.000 0.465 236 Q N -1.581 118.196 119.800 -0.037 0.000 2.403 236 Q HA 0.130 4.470 4.340 0.000 0.000 0.203 236 Q C -0.929 174.858 176.000 -0.355 0.000 0.932 236 Q CA 0.161 55.880 55.803 -0.140 0.000 0.945 236 Q CB 0.173 28.793 28.738 -0.197 0.000 1.045 236 Q HN 0.773 nan 8.270 nan 0.000 0.511 237 Y N -1.112 119.049 120.300 -0.232 0.000 2.509 237 Y HA 0.430 4.980 4.550 0.000 0.000 0.341 237 Y C -0.778 174.903 175.900 -0.365 0.000 1.038 237 Y CA -1.038 56.989 58.100 -0.122 0.000 1.089 237 Y CB 1.328 39.748 38.460 -0.067 0.000 1.241 237 Y HN -0.046 nan 8.280 nan 0.000 0.468 238 W N 2.113 123.592 121.300 0.298 0.000 3.107 238 W HA 0.697 5.357 4.660 0.000 0.000 0.331 238 W C -1.727 174.966 176.519 0.289 0.000 1.204 238 W CA -0.805 56.687 57.345 0.246 0.000 1.184 238 W CB 1.072 30.702 29.460 0.282 0.000 1.421 238 W HN 0.137 nan 8.180 nan 0.000 0.544 239 L N 3.443 124.927 121.223 0.434 0.000 2.325 239 L HA 0.630 4.970 4.340 0.000 0.000 0.279 239 L C -0.304 176.734 176.870 0.281 0.000 1.054 239 L CA -0.938 54.124 54.840 0.370 0.000 0.804 239 L CB 0.885 43.083 42.059 0.232 0.000 1.200 239 L HN 0.299 nan 8.230 nan 0.000 0.436 240 I N 3.314 124.010 120.570 0.210 0.000 2.410 240 I HA 0.309 4.479 4.170 0.000 0.000 0.286 240 I C -0.732 175.462 176.117 0.129 0.000 1.009 240 I CA -0.454 60.859 61.300 0.022 0.000 1.111 240 I CB 1.404 39.157 38.000 -0.411 0.000 1.262 240 I HN 0.580 nan 8.210 nan 0.000 0.443 241 N N 8.100 126.930 118.700 0.216 0.000 2.443 241 N HA 0.388 5.128 4.740 0.000 0.000 0.269 241 N C -2.765 172.915 175.510 0.284 0.000 0.985 241 N CA -1.393 51.793 53.050 0.227 0.000 0.921 241 N CB 2.146 40.754 38.487 0.202 0.000 1.195 241 N HN 0.256 nan 8.380 nan 0.000 0.492 242 P HA 0.086 nan 4.420 nan 0.000 0.271 242 P C -0.147 177.157 177.300 0.006 0.000 1.218 242 P CA -0.243 62.863 63.100 0.009 0.000 0.780 242 P CB 1.085 32.794 31.700 0.015 0.000 0.901 243 V N -1.046 118.819 119.914 -0.082 0.000 3.046 243 V HA 0.495 4.615 4.120 0.000 0.000 0.316 243 V C 1.293 177.348 176.094 -0.065 0.000 1.104 243 V CA -0.440 61.843 62.300 -0.029 0.000 1.006 243 V CB 1.209 33.033 31.823 0.001 0.000 1.058 243 V HN 0.562 nan 8.190 nan 0.000 0.440 244 S N -1.006 114.673 115.700 -0.034 0.000 2.562 244 S HA -0.068 4.402 4.470 0.000 0.000 0.221 244 S C 0.950 175.521 174.600 -0.048 0.000 0.975 244 S CA 0.842 59.019 58.200 -0.038 0.000 0.918 244 S CB -0.570 62.616 63.200 -0.024 0.000 0.772 244 S HN 0.869 nan 8.310 nan 0.000 0.531 245 D N 2.612 122.980 120.400 -0.053 0.000 2.127 245 D HA -0.048 4.592 4.640 0.000 0.000 0.190 245 D C 1.400 177.669 176.300 -0.053 0.000 1.000 245 D CA 2.113 56.082 54.000 -0.052 0.000 0.839 245 D CB -0.509 40.257 40.800 -0.056 0.000 0.955 245 D HN 0.721 nan 8.370 nan 0.000 0.446 246 T N -3.571 110.942 114.554 -0.068 0.000 2.838 246 T HA 0.346 4.697 4.350 0.000 0.000 0.292 246 T C 0.081 174.731 174.700 -0.083 0.000 1.113 246 T CA -0.792 61.274 62.100 -0.057 0.000 1.008 246 T CB 1.736 70.581 68.868 -0.039 0.000 1.259 246 T HN -0.232 nan 8.240 nan 0.000 0.520 247 D N -0.376 119.995 120.400 -0.048 0.000 2.378 247 D HA 0.060 4.701 4.640 0.000 0.000 0.227 247 D C 0.897 177.156 176.300 -0.067 0.000 1.012 247 D CA 0.642 54.617 54.000 -0.042 0.000 0.905 247 D CB 0.159 40.972 40.800 0.020 0.000 0.895 247 D HN 0.678 nan 8.370 nan 0.000 0.532 248 E N -1.066 119.088 120.200 -0.076 0.000 2.758 248 E HA 0.140 4.490 4.350 0.000 0.000 0.215 248 E C -0.476 176.088 176.600 -0.061 0.000 0.985 248 E CA -0.075 56.340 56.400 0.026 0.000 1.102 248 E CB 1.157 30.940 29.700 0.139 0.000 1.042 248 E HN 0.001 nan 8.360 nan 0.000 0.480 249 T N 0.540 114.900 114.554 -0.323 0.000 2.829 249 T HA 0.502 4.852 4.350 0.000 0.000 0.282 249 T C -0.834 173.593 174.700 -0.455 0.000 0.990 249 T CA -0.223 61.752 62.100 -0.208 0.000 1.028 249 T CB 0.701 69.502 68.868 -0.113 0.000 0.951 249 T HN -0.002 nan 8.240 nan 0.000 0.460 250 Y N 0.105 120.466 120.300 0.102 0.000 2.588 250 Y HA 0.552 5.102 4.550 0.000 0.000 0.343 250 Y C 0.640 176.642 175.900 0.169 0.000 1.065 250 Y CA -1.349 56.819 58.100 0.114 0.000 1.038 250 Y CB 1.739 40.254 38.460 0.091 0.000 1.297 250 Y HN 0.687 nan 8.280 nan 0.000 0.467 251 T N -0.573 114.175 114.554 0.323 0.000 2.943 251 T HA 0.827 5.177 4.350 0.000 0.000 0.284 251 T C -0.792 174.009 174.700 0.168 0.000 1.015 251 T CA -0.643 61.616 62.100 0.264 0.000 1.042 251 T CB 1.143 70.144 68.868 0.222 0.000 1.055 251 T HN 0.493 nan 8.240 nan 0.000 0.500 252 I N 2.551 123.168 120.570 0.079 0.000 2.476 252 I HA 0.327 4.498 4.170 0.000 0.000 0.281 252 I C 0.146 176.301 176.117 0.064 0.000 1.040 252 I CA -0.766 60.549 61.300 0.026 0.000 1.094 252 I CB 1.988 39.850 38.000 -0.231 0.000 1.219 252 I HN 0.936 nan 8.210 nan 0.000 0.450 253 T N 1.387 116.006 114.554 0.108 0.000 2.918 253 T HA 0.377 4.727 4.350 0.000 0.000 0.286 253 T C -0.306 174.530 174.700 0.225 0.000 1.026 253 T CA -0.875 61.253 62.100 0.047 0.000 1.031 253 T CB 2.242 71.002 68.868 -0.181 0.000 1.046 253 T HN 0.418 nan 8.240 nan 0.000 0.479 254 N N 1.315 120.015 118.700 -0.001 0.000 2.455 254 N HA 0.118 4.858 4.740 0.000 0.000 0.280 254 N C 0.750 176.172 175.510 -0.148 0.000 1.055 254 N CA -0.519 52.338 53.050 -0.323 0.000 0.961 254 N CB 1.480 39.671 38.487 -0.493 0.000 1.121 254 N HN 0.607 nan 8.380 nan 0.000 0.476 255 L N 5.132 126.262 121.223 -0.154 0.000 2.131 255 L HA -0.059 4.281 4.340 0.000 0.000 0.210 255 L C 2.480 179.324 176.870 -0.043 0.000 1.092 255 L CA 1.586 56.397 54.840 -0.048 0.000 0.759 255 L CB -0.463 41.588 42.059 -0.014 0.000 0.903 255 L HN 0.648 nan 8.230 nan 0.000 0.435 256 R N -0.831 119.647 120.500 -0.038 0.000 2.096 256 R HA -0.120 4.220 4.340 0.000 0.000 0.235 256 R C -0.132 176.187 176.300 0.033 0.000 1.127 256 R CA 1.512 57.593 56.100 -0.032 0.000 0.968 256 R CB 0.088 30.337 30.300 -0.085 0.000 0.861 256 R HN 0.361 nan 8.270 nan 0.000 0.440 257 D N -0.957 119.503 120.400 0.100 0.000 2.319 257 D HA 0.007 4.647 4.640 0.000 0.000 0.237 257 D C -0.059 176.236 176.300 -0.009 0.000 1.353 257 D CA -0.169 53.869 54.000 0.064 0.000 0.992 257 D CB 1.520 42.409 40.800 0.148 0.000 1.368 257 D HN 0.155 nan 8.370 nan 0.000 0.564 258 T N -0.713 113.843 114.554 0.004 0.000 3.163 258 T HA -0.089 4.261 4.350 0.000 0.000 0.260 258 T C 1.517 176.245 174.700 0.047 0.000 1.156 258 T CA 1.222 63.330 62.100 0.013 0.000 1.072 258 T CB -0.377 68.519 68.868 0.046 0.000 0.937 258 T HN 0.347 nan 8.240 nan 0.000 0.528 259 T N -1.081 113.491 114.554 0.030 0.000 3.148 259 T HA 0.188 4.538 4.350 0.000 0.000 0.253 259 T C 0.550 175.242 174.700 -0.014 0.000 1.134 259 T CA -0.253 61.873 62.100 0.044 0.000 1.051 259 T CB -0.163 68.701 68.868 -0.007 0.000 0.959 259 T HN 0.153 nan 8.240 nan 0.000 0.525 260 K N 1.669 122.007 120.400 -0.103 0.000 2.244 260 K HA 0.781 5.101 4.320 0.000 0.000 0.260 260 K C -0.756 175.751 176.600 -0.154 0.000 0.951 260 K CA -0.470 55.690 56.287 -0.211 0.000 0.826 260 K CB 2.025 34.208 32.500 -0.528 0.000 1.108 260 K HN 0.283 nan 8.250 nan 0.000 0.433 261 A N 2.703 125.482 122.820 -0.067 0.000 2.380 261 A HA 0.502 4.822 4.320 0.000 0.000 0.315 261 A C -0.832 176.811 177.584 0.098 0.000 1.101 261 A CA -0.826 51.189 52.037 -0.036 0.000 0.771 261 A CB 0.922 19.854 19.000 -0.114 0.000 1.287 261 A HN 0.634 nan 8.150 nan 0.000 0.436 262 L N 1.827 123.112 121.223 0.104 0.000 2.540 262 L HA 0.208 4.548 4.340 0.000 0.000 0.276 262 L C -0.168 176.913 176.870 0.352 0.000 1.212 262 L CA 1.095 55.941 54.840 0.011 0.000 0.893 262 L CB 0.129 41.863 42.059 -0.542 0.000 1.138 262 L HN 0.705 nan 8.230 nan 0.000 0.491 263 D N 4.430 125.043 120.400 0.355 0.000 2.970 263 D HA 0.140 4.781 4.640 0.000 0.000 0.230 263 D C -1.464 175.040 176.300 0.340 0.000 1.276 263 D CA -0.654 53.554 54.000 0.346 0.000 0.910 263 D CB 1.743 42.688 40.800 0.241 0.000 1.590 263 D HN 0.416 nan 8.370 nan 0.000 0.551 264 L N 5.801 127.180 121.223 0.261 0.000 2.369 264 L HA 0.237 4.577 4.340 0.000 0.000 0.279 264 L C -0.708 176.198 176.870 0.059 0.000 1.108 264 L CA -0.280 54.670 54.840 0.182 0.000 0.852 264 L CB 0.092 42.150 42.059 -0.002 0.000 1.169 264 L HN 0.344 nan 8.230 nan 0.000 0.452 265 Y N 6.133 126.449 120.300 0.027 0.000 2.745 265 Y HA 0.312 4.862 4.550 0.000 0.000 0.335 265 Y C 1.471 177.334 175.900 -0.061 0.000 1.212 265 Y CA 0.885 58.966 58.100 -0.032 0.000 1.535 265 Y CB 0.231 38.687 38.460 -0.007 0.000 1.220 265 Y HN 0.951 nan 8.280 nan 0.000 0.531 266 G N 3.683 111.868 108.800 -1.025 0.000 2.205 266 G HA2 -0.246 3.714 3.960 0.000 0.000 0.269 266 G HA3 -0.246 3.714 3.960 0.000 0.000 0.269 266 G C 1.129 175.815 174.900 -0.356 0.000 0.977 266 G CA 0.803 45.438 45.100 -0.773 0.000 0.652 266 G HN 2.161 nan 8.290 nan 0.000 0.539 267 G N -1.288 107.360 108.800 -0.254 0.000 2.168 267 G HA2 -0.283 3.677 3.960 0.000 0.000 0.257 267 G HA3 -0.283 3.677 3.960 0.000 0.000 0.257 267 G C 0.273 175.106 174.900 -0.112 0.000 0.997 267 G CA 1.149 46.150 45.100 -0.165 0.000 0.708 267 G HN 1.164 nan 8.290 nan 0.000 0.520 268 Q N -0.073 119.679 119.800 -0.081 0.000 2.314 268 Q HA 0.466 4.806 4.340 0.000 0.000 0.258 268 Q C 1.319 177.320 176.000 0.001 0.000 0.954 268 Q CA 0.685 56.476 55.803 -0.020 0.000 0.890 268 Q CB 0.701 29.465 28.738 0.042 0.000 1.210 268 Q HN 0.479 nan 8.270 nan 0.000 0.410 269 T N -2.534 112.017 114.554 -0.005 0.000 3.182 269 T HA 0.484 4.834 4.350 0.000 0.000 0.277 269 T C 0.323 175.023 174.700 -0.001 0.000 1.013 269 T CA -0.359 61.740 62.100 -0.003 0.000 0.900 269 T CB 0.432 69.287 68.868 -0.023 0.000 1.098 269 T HN 0.536 nan 8.240 nan 0.000 0.543 270 A N 1.895 124.720 122.820 0.009 0.000 2.351 270 A HA 0.527 4.847 4.320 0.000 0.000 0.257 270 A C 0.354 177.936 177.584 -0.003 0.000 1.087 270 A CA -0.674 51.361 52.037 -0.004 0.000 0.798 270 A CB 0.030 19.036 19.000 0.010 0.000 1.033 270 A HN 0.429 nan 8.150 nan 0.000 0.488 271 N N 0.337 118.999 118.700 -0.064 0.000 2.412 271 N HA 0.286 5.026 4.740 0.000 0.000 0.258 271 N C 1.185 176.741 175.510 0.076 0.000 1.236 271 N CA 1.727 54.725 53.050 -0.086 0.000 0.882 271 N CB 0.722 39.002 38.487 -0.345 0.000 1.066 271 N HN 1.274 nan 8.380 nan 0.000 0.465 272 G N 1.003 109.914 108.800 0.186 0.000 2.175 272 G HA2 -0.287 3.673 3.960 0.000 0.000 0.244 272 G HA3 -0.287 3.673 3.960 0.000 0.000 0.244 272 G C 0.192 175.162 174.900 0.117 0.000 0.982 272 G CA 0.298 45.498 45.100 0.167 0.000 0.641 272 G HN 0.626 nan 8.290 nan 0.000 0.527 273 T N 1.906 116.530 114.554 0.116 0.000 2.908 273 T HA 0.466 4.816 4.350 0.000 0.000 0.301 273 T C 0.972 175.753 174.700 0.134 0.000 1.019 273 T CA 0.610 62.787 62.100 0.128 0.000 1.152 273 T CB 1.250 70.199 68.868 0.136 0.000 0.966 273 T HN 1.437 nan 8.240 nan 0.000 0.540 274 A N 4.283 127.175 122.820 0.119 0.000 2.462 274 A HA 0.472 4.792 4.320 0.000 0.000 0.243 274 A C 0.281 177.958 177.584 0.156 0.000 1.076 274 A CA -0.530 51.566 52.037 0.098 0.000 0.773 274 A CB 0.034 19.040 19.000 0.010 0.000 1.010 274 A HN 0.710 nan 8.150 nan 0.000 0.493 275 I N 2.098 122.736 120.570 0.113 0.000 2.359 275 I HA 0.346 4.516 4.170 0.000 0.000 0.294 275 I C 0.485 176.655 176.117 0.089 0.000 0.987 275 I CA 0.104 61.463 61.300 0.097 0.000 1.225 275 I CB 0.735 38.721 38.000 -0.024 0.000 1.366 275 I HN 0.991 nan 8.210 nan 0.000 0.466 276 Q N 5.729 125.604 119.800 0.127 0.000 2.991 276 Q HA 0.824 5.164 4.340 0.000 0.000 0.322 276 Q C -1.139 174.934 176.000 0.122 0.000 0.978 276 Q CA -0.931 54.960 55.803 0.146 0.000 0.787 276 Q CB 2.180 31.041 28.738 0.204 0.000 1.492 276 Q HN 0.353 nan 8.270 nan 0.000 0.498 277 V N -2.119 117.840 119.914 0.075 0.000 2.850 277 V HA 0.884 5.004 4.120 0.000 0.000 0.315 277 V C -0.903 175.276 176.094 0.141 0.000 1.064 277 V CA -0.550 61.737 62.300 -0.021 0.000 0.979 277 V CB 1.463 33.017 31.823 -0.447 0.000 1.039 277 V HN 0.788 nan 8.190 nan 0.000 0.452 278 F N 0.338 120.237 119.950 -0.084 0.000 2.773 278 F HA 0.517 5.044 4.527 0.000 0.000 0.314 278 F C -0.417 175.366 175.800 -0.029 0.000 1.160 278 F CA -0.910 57.074 58.000 -0.027 0.000 0.920 278 F CB 1.581 40.612 39.000 0.051 0.000 1.323 278 F HN 0.676 nan 8.300 nan 0.000 0.457 279 N N 2.028 120.486 118.700 -0.403 0.000 2.294 279 N HA -0.072 4.668 4.740 0.000 0.000 0.263 279 N C -1.223 174.235 175.510 -0.086 0.000 1.281 279 N CA 0.349 53.251 53.050 -0.246 0.000 0.846 279 N CB -0.112 38.222 38.487 -0.255 0.000 1.061 279 N HN 0.432 nan 8.380 nan 0.000 0.478 280 Y N 3.541 123.650 120.300 -0.318 0.000 2.539 280 Y HA 0.113 4.664 4.550 0.000 0.000 0.352 280 Y C 0.318 175.974 175.900 -0.408 0.000 1.004 280 Y CA -0.276 57.692 58.100 -0.219 0.000 1.278 280 Y CB -0.043 38.350 38.460 -0.112 0.000 1.136 280 Y HN 0.601 nan 8.280 nan 0.000 0.528 281 H N 3.740 122.812 119.070 0.003 0.000 3.058 281 H HA 0.207 4.763 4.556 0.000 0.000 0.266 281 H C 1.521 176.748 175.328 -0.168 0.000 1.135 281 H CA 0.243 56.200 56.048 -0.152 0.000 1.174 281 H CB 0.629 30.373 29.762 -0.031 0.000 1.581 281 H HN 0.921 nan 8.280 nan 0.000 0.553 282 G N 2.170 110.974 108.800 0.006 0.000 2.249 282 G HA2 -0.251 3.709 3.960 0.000 0.000 0.273 282 G HA3 -0.251 3.709 3.960 0.000 0.000 0.273 282 G C -0.213 174.727 174.900 0.066 0.000 1.036 282 G CA 0.524 45.683 45.100 0.098 0.000 0.824 282 G HN 0.303 nan 8.290 nan 0.000 0.504 283 D N -0.291 120.154 120.400 0.076 0.000 2.398 283 D HA 0.270 4.910 4.640 0.000 0.000 0.247 283 D C 1.329 177.605 176.300 -0.040 0.000 1.227 283 D CA -0.523 53.486 54.000 0.016 0.000 0.980 283 D CB 0.381 41.195 40.800 0.023 0.000 1.106 283 D HN 0.008 nan 8.370 nan 0.000 0.493 284 D N -0.081 120.272 120.400 -0.078 0.000 2.182 284 D HA -0.150 4.490 4.640 0.000 0.000 0.201 284 D C 1.342 177.509 176.300 -0.221 0.000 0.986 284 D CA 0.822 54.742 54.000 -0.134 0.000 0.847 284 D CB -0.189 40.539 40.800 -0.120 0.000 0.942 284 D HN 0.419 nan 8.370 nan 0.000 0.467 285 N N 0.364 118.944 118.700 -0.199 0.000 2.449 285 N HA -0.096 4.644 4.740 0.000 0.000 0.191 285 N C 0.530 175.853 175.510 -0.312 0.000 1.161 285 N CA 0.222 53.106 53.050 -0.277 0.000 0.863 285 N CB 0.035 38.409 38.487 -0.189 0.000 0.980 285 N HN 0.255 nan 8.380 nan 0.000 0.458 286 Q N -0.170 119.488 119.800 -0.236 0.000 2.155 286 Q HA 0.254 4.595 4.340 0.000 0.000 0.220 286 Q C -0.624 175.240 176.000 -0.226 0.000 0.819 286 Q CA -0.088 55.656 55.803 -0.098 0.000 1.032 286 Q CB 0.844 29.680 28.738 0.164 0.000 1.151 286 Q HN 0.262 nan 8.270 nan 0.000 0.487 287 K N 0.360 120.439 120.400 -0.535 0.000 2.270 287 K HA 0.455 4.775 4.320 0.000 0.000 0.255 287 K C -1.432 174.743 176.600 -0.708 0.000 0.936 287 K CA -0.366 55.686 56.287 -0.391 0.000 0.809 287 K CB 1.394 33.777 32.500 -0.194 0.000 1.131 287 K HN -0.055 nan 8.250 nan 0.000 0.427 288 W N 1.170 122.476 121.300 0.011 0.000 2.883 288 W HA 0.335 4.996 4.660 0.000 0.000 0.335 288 W C -0.438 176.115 176.519 0.058 0.000 1.083 288 W CA -0.745 56.594 57.345 -0.009 0.000 1.233 288 W CB 1.270 30.689 29.460 -0.069 0.000 1.412 288 W HN 0.365 nan 8.180 nan 0.000 0.490 289 N N 2.882 121.721 118.700 0.232 0.000 2.422 289 N HA 0.467 5.207 4.740 0.000 0.000 0.266 289 N C -0.961 174.659 175.510 0.184 0.000 1.007 289 N CA -0.287 52.872 53.050 0.182 0.000 0.941 289 N CB 0.812 39.343 38.487 0.073 0.000 1.115 289 N HN 0.300 nan 8.380 nan 0.000 0.492 290 I N 3.774 124.504 120.570 0.267 0.000 2.355 290 I HA 0.474 4.644 4.170 0.000 0.000 0.288 290 I C 0.242 176.497 176.117 0.231 0.000 0.999 290 I CA -0.714 60.686 61.300 0.167 0.000 1.163 290 I CB 0.554 38.615 38.000 0.102 0.000 1.316 290 I HN 0.410 nan 8.210 nan 0.000 0.454 291 R N 3.794 124.339 120.500 0.075 0.000 2.762 291 R HA 0.396 4.736 4.340 0.000 0.000 0.271 291 R C -1.380 174.921 176.300 0.001 0.000 1.038 291 R CA -1.046 55.164 56.100 0.182 0.000 0.906 291 R CB 0.323 30.703 30.300 0.133 0.000 1.259 291 R HN 0.392 nan 8.270 nan 0.000 0.457 292 N N 1.354 120.170 118.700 0.194 0.000 2.407 292 N HA 0.197 4.937 4.740 0.000 0.000 0.250 292 N C -2.157 173.321 175.510 -0.052 0.000 1.236 292 N CA -0.302 52.811 53.050 0.105 0.000 0.879 292 N CB 0.225 38.832 38.487 0.201 0.000 1.088 292 N HN 0.332 nan 8.380 nan 0.000 0.450 293 P HA 0.000 nan 4.420 nan 0.000 0.216 293 P CA 0.000 63.101 63.100 0.002 0.000 0.800 293 P CB 0.000 31.840 31.700 0.233 0.000 0.726