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 1b95_1_B DATA FIRST_RESID 2 DATA SEQUENCE SLRSDLINAL YDENQKYDVC GIISAEGKIY PLGSDTKVLS TIFELFSRPI DATA SEQUENCE INKIAEKHGY IVEEPKQQNH YPDFTLYKPS EPNKKIAIDI KTTYTNKENE DATA SEQUENCE KIKFTLGGYT SFIRNNTKNI VYPFDQYIAH WIIGYVYTRV ATRKSSLKTY DATA SEQUENCE NINELNEIPK PYKGVKVFLQ DKWVIAGDLA GSGNTTNIGS IHAHYKDFVE DATA SEQUENCE GKGIFDSEDE FLDYWRNYER TSQLRNDKYN NISEYRNWIY RGRK 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.458 174.600 -0.236 0.000 1.055 2 S CA 0.000 58.202 58.200 0.004 0.000 1.107 2 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 3 L N 1.568 122.467 121.223 -0.539 0.000 2.012 3 L HA 0.119 4.482 4.340 0.038 0.000 0.210 3 L C 2.642 179.349 176.870 -0.272 0.000 1.073 3 L CA 2.497 56.914 54.840 -0.704 0.000 0.748 3 L CB -0.924 40.847 42.059 -0.481 0.000 0.891 3 L HN 0.878 nan 8.230 nan 0.000 0.431 4 R N -0.537 119.859 120.500 -0.174 0.000 2.073 4 R HA -0.167 4.196 4.340 0.038 0.000 0.234 4 R C 2.423 178.520 176.300 -0.339 0.000 1.134 4 R CA 1.890 57.741 56.100 -0.414 0.000 0.952 4 R CB -0.377 29.615 30.300 -0.514 0.000 0.850 4 R HN 0.728 nan 8.270 nan 0.000 0.433 5 S N 0.070 115.643 115.700 -0.211 0.000 2.383 5 S HA -0.098 4.395 4.470 0.038 0.000 0.227 5 S C 1.419 175.944 174.600 -0.124 0.000 1.026 5 S CA 1.240 59.347 58.200 -0.155 0.000 0.981 5 S CB -0.140 63.011 63.200 -0.082 0.000 0.818 5 S HN 0.293 nan 8.310 nan 0.000 0.472 6 D N 1.391 121.740 120.400 -0.085 0.000 2.144 6 D HA 0.024 4.686 4.640 0.038 0.000 0.200 6 D C 1.859 178.112 176.300 -0.078 0.000 0.978 6 D CA 0.673 54.658 54.000 -0.025 0.000 0.833 6 D CB -0.468 40.399 40.800 0.112 0.000 0.961 6 D HN 0.347 nan 8.370 nan 0.000 0.470 7 L N 0.779 121.921 121.223 -0.135 0.000 2.056 7 L HA -0.056 4.307 4.340 0.038 0.000 0.207 7 L C 2.084 178.812 176.870 -0.236 0.000 1.078 7 L CA 1.284 56.030 54.840 -0.158 0.000 0.749 7 L CB -0.559 41.410 42.059 -0.149 0.000 0.901 7 L HN -0.014 nan 8.230 nan 0.000 0.433 8 I N -0.111 120.265 120.570 -0.324 0.000 2.163 8 I HA -0.343 3.850 4.170 0.038 0.000 0.243 8 I C 2.141 177.940 176.117 -0.530 0.000 1.085 8 I CA 1.375 62.378 61.300 -0.495 0.000 1.347 8 I CB -0.520 37.198 38.000 -0.470 0.000 1.044 8 I HN 0.389 nan 8.210 nan 0.000 0.408 9 N N 1.136 119.680 118.700 -0.261 0.000 2.084 9 N HA -0.156 4.607 4.740 0.038 0.000 0.190 9 N C 1.890 177.372 175.510 -0.046 0.000 1.030 9 N CA 1.736 54.729 53.050 -0.095 0.000 0.849 9 N CB -0.538 37.937 38.487 -0.020 0.000 1.012 9 N HN 0.372 nan 8.380 nan 0.000 0.423 10 A N 1.329 124.112 122.820 -0.061 0.000 1.902 10 A HA -0.061 4.282 4.320 0.038 0.000 0.217 10 A C 2.428 180.013 177.584 0.002 0.000 1.181 10 A CA 0.955 52.982 52.037 -0.016 0.000 0.623 10 A CB -0.774 18.207 19.000 -0.032 0.000 0.818 10 A HN 0.214 nan 8.150 nan 0.000 0.443 11 L N -1.877 119.303 121.223 -0.071 0.000 2.017 11 L HA -0.217 4.146 4.340 0.038 0.000 0.208 11 L C 2.619 179.553 176.870 0.107 0.000 1.073 11 L CA 1.394 56.222 54.840 -0.020 0.000 0.745 11 L CB -0.709 41.251 42.059 -0.164 0.000 0.894 11 L HN 0.424 nan 8.230 nan 0.000 0.432 12 Y N -0.130 120.191 120.300 0.036 0.000 2.181 12 Y HA -0.267 4.306 4.550 0.037 0.000 0.288 12 Y C 2.429 178.369 175.900 0.067 0.000 1.146 12 Y CA 1.260 59.386 58.100 0.043 0.000 1.164 12 Y CB -0.813 37.662 38.460 0.026 0.000 0.982 12 Y HN 0.273 nan 8.280 nan 0.000 0.515 13 D N -0.331 120.203 120.400 0.224 0.000 2.123 13 D HA -0.155 4.508 4.640 0.038 0.000 0.200 13 D C 2.072 178.477 176.300 0.175 0.000 0.976 13 D CA 1.183 55.276 54.000 0.155 0.000 0.831 13 D CB 0.045 40.912 40.800 0.112 0.000 0.974 13 D HN 0.247 nan 8.370 nan 0.000 0.469 14 E N -0.080 120.257 120.200 0.229 0.000 2.106 14 E HA -0.171 4.202 4.350 0.038 0.000 0.192 14 E C 1.739 178.652 176.600 0.522 0.000 0.984 14 E CA 1.082 57.703 56.400 0.368 0.000 0.806 14 E CB -0.256 29.587 29.700 0.237 0.000 0.750 14 E HN 0.211 nan 8.360 nan 0.000 0.458 15 N N -0.073 118.883 118.700 0.426 0.000 2.188 15 N HA -0.195 4.568 4.740 0.038 0.000 0.184 15 N C 1.720 177.338 175.510 0.181 0.000 1.018 15 N CA 1.379 54.620 53.050 0.317 0.000 0.858 15 N CB -0.078 38.557 38.487 0.245 0.000 0.989 15 N HN 0.236 nan 8.380 nan 0.000 0.426 16 Q N -0.015 119.871 119.800 0.143 0.000 2.167 16 Q HA -0.137 4.226 4.340 0.038 0.000 0.202 16 Q C 1.718 177.724 176.000 0.011 0.000 0.970 16 Q CA 1.197 57.038 55.803 0.063 0.000 0.855 16 Q CB 0.048 28.816 28.738 0.049 0.000 0.911 16 Q HN 0.302 nan 8.270 nan 0.000 0.438 17 K N -1.091 119.292 120.400 -0.030 0.000 2.044 17 K HA 0.013 4.356 4.320 0.038 0.000 0.204 17 K C -0.108 176.272 176.600 -0.366 0.000 1.045 17 K CA 0.567 56.680 56.287 -0.290 0.000 0.951 17 K CB 0.290 32.452 32.500 -0.563 0.000 0.738 17 K HN 0.045 nan 8.250 nan 0.000 0.443 18 Y N 0.445 120.867 120.300 0.204 0.000 2.534 18 Y HA 0.321 4.894 4.550 0.038 0.000 0.329 18 Y C -0.560 175.436 175.900 0.160 0.000 1.154 18 Y CA -1.131 57.098 58.100 0.216 0.000 1.192 18 Y CB 1.369 40.045 38.460 0.359 0.000 1.275 18 Y HN -0.098 nan 8.280 nan 0.000 0.491 19 D N 0.838 121.422 120.400 0.308 0.000 2.686 19 D HA 0.292 4.955 4.640 0.038 0.000 0.249 19 D C -1.083 175.319 176.300 0.171 0.000 1.260 19 D CA -0.299 53.837 54.000 0.227 0.000 0.910 19 D CB 2.495 43.401 40.800 0.176 0.000 1.323 19 D HN 0.189 nan 8.370 nan 0.000 0.561 20 V N 1.527 121.518 119.914 0.129 0.000 2.715 20 V HA 0.066 4.209 4.120 0.038 0.000 0.299 20 V C 1.486 177.580 176.094 -0.000 0.000 1.054 20 V CA -0.137 62.202 62.300 0.065 0.000 1.077 20 V CB 1.031 32.853 31.823 -0.001 0.000 0.972 20 V HN 0.900 nan 8.190 nan 0.000 0.484 21 C N 1.049 120.330 119.300 -0.031 0.000 3.911 21 C HA 0.768 5.251 4.460 0.038 0.000 0.318 21 C C 0.639 175.581 174.990 -0.081 0.000 1.643 21 C CA 0.000 58.961 59.018 -0.096 0.000 1.845 21 C CB -0.699 26.965 27.740 -0.127 0.000 2.981 21 C HN 1.205 nan 8.230 nan 0.000 0.656 22 G N 1.211 109.990 108.800 -0.035 0.000 2.349 22 G HA2 0.499 4.482 3.960 0.038 0.000 0.294 22 G HA3 0.499 4.482 3.960 0.038 0.000 0.294 22 G C -1.586 173.337 174.900 0.037 0.000 1.380 22 G CA -0.242 44.862 45.100 0.005 0.000 0.811 22 G HN 0.928 nan 8.290 nan 0.000 0.519 23 I N -1.255 119.369 120.570 0.089 0.000 2.392 23 I HA 0.858 5.051 4.170 0.038 0.000 0.295 23 I C -0.558 175.662 176.117 0.171 0.000 0.985 23 I CA -1.083 60.272 61.300 0.092 0.000 1.221 23 I CB 1.882 39.907 38.000 0.043 0.000 1.366 23 I HN 0.555 nan 8.210 nan 0.000 0.467 24 I N 5.548 126.189 120.570 0.120 0.000 2.433 24 I HA 0.444 4.637 4.170 0.038 0.000 0.292 24 I C 0.411 176.604 176.117 0.128 0.000 1.001 24 I CA -0.204 61.175 61.300 0.131 0.000 1.119 24 I CB 1.785 39.830 38.000 0.074 0.000 1.289 24 I HN 0.951 nan 8.210 nan 0.000 0.438 25 S N 5.454 121.259 115.700 0.175 0.000 2.669 25 S HA 0.502 4.995 4.470 0.038 0.000 0.270 25 S C 1.127 175.776 174.600 0.080 0.000 1.225 25 S CA -0.100 58.182 58.200 0.138 0.000 0.991 25 S CB 1.637 64.963 63.200 0.209 0.000 0.987 25 S HN 0.805 nan 8.310 nan 0.000 0.552 26 A N 0.034 122.888 122.820 0.058 0.000 2.121 26 A HA 0.039 4.382 4.320 0.038 0.000 0.218 26 A C 1.638 179.243 177.584 0.035 0.000 1.154 26 A CA 1.193 53.252 52.037 0.038 0.000 0.679 26 A CB -0.837 18.180 19.000 0.028 0.000 0.795 26 A HN 0.834 nan 8.150 nan 0.000 0.458 27 E N -1.419 118.807 120.200 0.044 0.000 2.478 27 E HA 0.299 4.672 4.350 0.038 0.000 0.194 27 E C 1.216 177.833 176.600 0.027 0.000 1.045 27 E CA 0.728 57.148 56.400 0.033 0.000 0.868 27 E CB -0.022 29.700 29.700 0.037 0.000 0.885 27 E HN 0.697 nan 8.360 nan 0.000 0.505 28 G N 1.023 109.844 108.800 0.035 0.000 2.141 28 G HA2 -0.326 3.657 3.960 0.038 0.000 0.242 28 G HA3 -0.326 3.657 3.960 0.038 0.000 0.242 28 G C 0.206 175.116 174.900 0.017 0.000 0.982 28 G CA 0.159 45.275 45.100 0.027 0.000 0.662 28 G HN 0.204 nan 8.290 nan 0.000 0.527 29 K N 0.508 120.919 120.400 0.017 0.000 2.234 29 K HA 0.639 4.982 4.320 0.038 0.000 0.282 29 K C 0.043 176.600 176.600 -0.071 0.000 1.039 29 K CA -0.663 55.586 56.287 -0.063 0.000 0.928 29 K CB 0.336 32.769 32.500 -0.111 0.000 1.039 29 K HN 0.248 nan 8.250 nan 0.000 0.470 30 I N 4.864 125.363 120.570 -0.117 0.000 2.354 30 I HA 0.218 4.411 4.170 0.038 0.000 0.292 30 I C -1.027 175.032 176.117 -0.096 0.000 0.989 30 I CA -0.995 60.299 61.300 -0.011 0.000 1.188 30 I CB 0.963 38.995 38.000 0.053 0.000 1.342 30 I HN 0.494 nan 8.210 nan 0.000 0.457 31 Y N 7.033 127.385 120.300 0.086 0.000 2.328 31 Y HA 0.407 4.983 4.550 0.042 0.000 0.337 31 Y C -2.126 173.812 175.900 0.064 0.000 0.966 31 Y CA -2.923 55.227 58.100 0.084 0.000 1.136 31 Y CB 0.784 39.265 38.460 0.035 0.000 1.170 31 Y HN 0.366 nan 8.280 nan 0.000 0.470 32 P HA 0.083 nan 4.420 nan 0.000 0.271 32 P C -0.663 176.670 177.300 0.055 0.000 1.233 32 P CA -0.085 63.075 63.100 0.099 0.000 0.789 32 P CB 1.319 33.099 31.700 0.133 0.000 0.951 33 L N 0.866 122.080 121.223 -0.015 0.000 2.307 33 L HA 0.450 4.813 4.340 0.038 0.000 0.282 33 L C 1.535 178.374 176.870 -0.052 0.000 1.051 33 L CA -0.637 54.175 54.840 -0.048 0.000 0.804 33 L CB 0.855 42.856 42.059 -0.098 0.000 1.197 33 L HN 0.450 nan 8.230 nan 0.000 0.431 34 G N 0.647 109.416 108.800 -0.051 0.000 2.684 34 G HA2 0.198 4.181 3.960 0.038 0.000 0.255 34 G HA3 0.198 4.181 3.960 0.038 0.000 0.255 34 G C 0.717 175.579 174.900 -0.063 0.000 1.219 34 G CA -0.086 44.988 45.100 -0.044 0.000 0.901 34 G HN 0.747 nan 8.290 nan 0.000 0.548 35 S N -0.821 114.855 115.700 -0.040 0.000 2.540 35 S HA 0.101 4.594 4.470 0.038 0.000 0.218 35 S C 0.446 175.044 174.600 -0.003 0.000 0.977 35 S CA 0.109 58.295 58.200 -0.023 0.000 0.918 35 S CB -0.060 63.142 63.200 0.002 0.000 0.806 35 S HN 0.762 nan 8.310 nan 0.000 0.496 36 D N 1.275 121.665 120.400 -0.017 0.000 2.432 36 D HA 0.197 4.860 4.640 0.038 0.000 0.258 36 D C 0.595 176.916 176.300 0.035 0.000 1.146 36 D CA -0.418 53.594 54.000 0.021 0.000 1.015 36 D CB 0.339 41.142 40.800 0.004 0.000 1.107 36 D HN -0.078 nan 8.370 nan 0.000 0.529 37 T N -0.528 114.112 114.554 0.144 0.000 2.867 37 T HA -0.163 4.210 4.350 0.038 0.000 0.268 37 T C 1.606 176.353 174.700 0.080 0.000 1.057 37 T CA 1.612 63.829 62.100 0.195 0.000 1.136 37 T CB -0.177 68.869 68.868 0.297 0.000 0.874 37 T HN 0.490 nan 8.240 nan 0.000 0.466 38 K N 1.470 121.900 120.400 0.049 0.000 2.032 38 K HA -0.087 4.256 4.320 0.038 0.000 0.209 38 K C 1.972 178.557 176.600 -0.024 0.000 1.048 38 K CA 1.417 57.717 56.287 0.021 0.000 0.927 38 K CB -0.818 31.691 32.500 0.016 0.000 0.712 38 K HN 0.181 nan 8.250 nan 0.000 0.441 39 V N 0.857 120.735 119.914 -0.060 0.000 2.283 39 V HA -0.165 3.978 4.120 0.038 0.000 0.243 39 V C 2.327 178.295 176.094 -0.209 0.000 1.039 39 V CA 1.765 63.996 62.300 -0.115 0.000 1.016 39 V CB -0.396 31.356 31.823 -0.118 0.000 0.650 39 V HN 0.297 nan 8.190 nan 0.000 0.449 40 L N 0.817 121.870 121.223 -0.283 0.000 2.141 40 L HA -0.130 4.233 4.340 0.038 0.000 0.209 40 L C 2.747 179.357 176.870 -0.433 0.000 1.094 40 L CA 1.611 56.111 54.840 -0.568 0.000 0.763 40 L CB -0.741 40.869 42.059 -0.748 0.000 0.908 40 L HN 0.557 nan 8.230 nan 0.000 0.437 41 S N -1.303 114.352 115.700 -0.074 0.000 2.356 41 S HA -0.208 4.285 4.470 0.038 0.000 0.223 41 S C 1.981 176.582 174.600 0.002 0.000 1.032 41 S CA 1.709 59.956 58.200 0.079 0.000 1.005 41 S CB -0.870 62.416 63.200 0.144 0.000 0.867 41 S HN 0.318 nan 8.310 nan 0.000 0.449 42 T N 3.031 117.556 114.554 -0.050 0.000 2.665 42 T HA -0.050 4.323 4.350 0.038 0.000 0.268 42 T C 1.734 176.382 174.700 -0.087 0.000 1.035 42 T CA 1.696 63.767 62.100 -0.049 0.000 1.151 42 T CB -0.458 68.374 68.868 -0.059 0.000 0.862 42 T HN 0.294 nan 8.240 nan 0.000 0.438 43 I N 0.609 121.042 120.570 -0.229 0.000 2.179 43 I HA -0.058 4.135 4.170 0.038 0.000 0.242 43 I C 2.080 178.056 176.117 -0.236 0.000 1.088 43 I CA 1.178 62.305 61.300 -0.288 0.000 1.357 43 I CB -1.512 36.184 38.000 -0.506 0.000 1.051 43 I HN 0.191 nan 8.210 nan 0.000 0.409 44 F N 1.377 121.201 119.950 -0.211 0.000 2.216 44 F HA -0.116 4.433 4.527 0.037 0.000 0.300 44 F C 2.572 178.304 175.800 -0.113 0.000 1.085 44 F CA 0.750 58.498 58.000 -0.419 0.000 1.326 44 F CB -0.940 37.564 39.000 -0.826 0.000 1.027 44 F HN 0.158 nan 8.300 nan 0.000 0.497 45 E N 0.509 120.807 120.200 0.163 0.000 2.031 45 E HA -0.185 4.188 4.350 0.038 0.000 0.193 45 E C 2.440 179.186 176.600 0.245 0.000 0.994 45 E CA 1.293 57.830 56.400 0.229 0.000 0.800 45 E CB -0.706 29.086 29.700 0.152 0.000 0.752 45 E HN 0.376 nan 8.360 nan 0.000 0.447 46 L N -0.004 121.314 121.223 0.159 0.000 2.083 46 L HA -0.155 4.208 4.340 0.038 0.000 0.209 46 L C 2.518 179.490 176.870 0.170 0.000 1.083 46 L CA 0.836 55.763 54.840 0.144 0.000 0.752 46 L CB -0.490 41.617 42.059 0.080 0.000 0.899 46 L HN 0.046 nan 8.230 nan 0.000 0.433 47 F N 0.895 120.867 119.950 0.036 0.000 2.134 47 F HA -0.233 4.316 4.527 0.035 0.000 0.299 47 F C 2.560 178.398 175.800 0.063 0.000 1.097 47 F CA 1.817 59.840 58.000 0.039 0.000 1.264 47 F CB -0.161 38.870 39.000 0.051 0.000 1.001 47 F HN -0.063 nan 8.300 nan 0.000 0.479 48 S N 0.157 115.980 115.700 0.205 0.000 2.453 48 S HA -0.095 4.398 4.470 0.038 0.000 0.231 48 S C 1.858 176.405 174.600 -0.089 0.000 1.005 48 S CA 0.611 58.863 58.200 0.086 0.000 0.949 48 S CB -0.300 63.045 63.200 0.241 0.000 0.774 48 S HN 0.361 nan 8.310 nan 0.000 0.510 49 R N 1.428 121.934 120.500 0.011 0.000 2.115 49 R HA -0.131 4.232 4.340 0.038 0.000 0.239 49 R C -0.689 175.543 176.300 -0.113 0.000 1.133 49 R CA 2.018 58.117 56.100 -0.001 0.000 0.935 49 R CB -1.739 28.674 30.300 0.190 0.000 0.853 49 R HN 0.333 nan 8.270 nan 0.000 0.433 50 P HA -0.154 nan 4.420 nan 0.000 0.215 50 P C 1.167 178.380 177.300 -0.145 0.000 1.153 50 P CA 1.409 64.437 63.100 -0.120 0.000 0.853 50 P CB -0.117 31.494 31.700 -0.148 0.000 0.788 51 I N -1.190 119.270 120.570 -0.185 0.000 2.099 51 I HA -0.248 3.945 4.170 0.038 0.000 0.239 51 I C 2.411 178.438 176.117 -0.149 0.000 1.066 51 I CA 1.554 62.761 61.300 -0.156 0.000 1.324 51 I CB -0.869 37.039 38.000 -0.153 0.000 1.037 51 I HN -0.154 nan 8.210 nan 0.000 0.401 52 I N 0.905 121.338 120.570 -0.227 0.000 2.118 52 I HA -0.353 3.840 4.170 0.038 0.000 0.241 52 I C 2.376 178.384 176.117 -0.183 0.000 1.070 52 I CA 1.982 63.119 61.300 -0.271 0.000 1.327 52 I CB -0.584 37.062 38.000 -0.590 0.000 1.034 52 I HN 0.309 nan 8.210 nan 0.000 0.405 53 N N 0.770 119.370 118.700 -0.167 0.000 2.104 53 N HA -0.252 4.511 4.740 0.038 0.000 0.190 53 N C 1.868 177.352 175.510 -0.042 0.000 1.024 53 N CA 1.474 54.480 53.050 -0.074 0.000 0.853 53 N CB -0.084 38.376 38.487 -0.044 0.000 1.008 53 N HN 0.193 nan 8.380 nan 0.000 0.424 54 K N 0.204 120.573 120.400 -0.052 0.000 2.002 54 K HA -0.115 4.228 4.320 0.038 0.000 0.209 54 K C 1.713 178.315 176.600 0.003 0.000 1.048 54 K CA 1.213 57.484 56.287 -0.028 0.000 0.930 54 K CB -0.120 32.357 32.500 -0.038 0.000 0.714 54 K HN 0.137 nan 8.250 nan 0.000 0.438 55 I N 1.577 122.148 120.570 0.003 0.000 2.226 55 I HA -0.211 3.981 4.170 0.038 0.000 0.245 55 I C 2.621 178.818 176.117 0.134 0.000 1.100 55 I CA 1.443 62.783 61.300 0.068 0.000 1.374 55 I CB -1.671 36.346 38.000 0.029 0.000 1.057 55 I HN 0.247 nan 8.210 nan 0.000 0.413 56 A N 0.671 123.527 122.820 0.060 0.000 1.908 56 A HA -0.219 4.124 4.320 0.038 0.000 0.218 56 A C 2.249 179.933 177.584 0.167 0.000 1.181 56 A CA 1.671 53.769 52.037 0.103 0.000 0.627 56 A CB -0.661 18.356 19.000 0.028 0.000 0.818 56 A HN 0.503 nan 8.150 nan 0.000 0.445 57 E N -0.473 119.776 120.200 0.081 0.000 2.077 57 E HA -0.214 4.159 4.350 0.038 0.000 0.193 57 E C 2.074 178.697 176.600 0.038 0.000 0.989 57 E CA 1.215 57.643 56.400 0.046 0.000 0.800 57 E CB -0.182 29.524 29.700 0.011 0.000 0.746 57 E HN 0.614 nan 8.360 nan 0.000 0.452 58 K N 0.663 121.083 120.400 0.034 0.000 2.209 58 K HA -0.170 4.173 4.320 0.038 0.000 0.204 58 K C 1.409 177.915 176.600 -0.157 0.000 1.048 58 K CA 1.162 57.417 56.287 -0.053 0.000 0.940 58 K CB 0.016 32.483 32.500 -0.054 0.000 0.729 58 K HN 0.297 nan 8.250 nan 0.000 0.451 59 H N -1.164 117.962 119.070 0.093 0.000 2.539 59 H HA 0.088 4.667 4.556 0.038 0.000 0.269 59 H C 0.826 176.215 175.328 0.101 0.000 0.980 59 H CA 0.788 56.928 56.048 0.154 0.000 1.152 59 H CB 0.813 30.750 29.762 0.292 0.000 1.407 59 H HN 0.533 nan 8.280 nan 0.000 0.564 60 G N 0.800 109.659 108.800 0.098 0.000 2.136 60 G HA2 -0.284 3.699 3.960 0.038 0.000 0.242 60 G HA3 -0.284 3.699 3.960 0.038 0.000 0.242 60 G C -0.476 174.343 174.900 -0.135 0.000 0.989 60 G CA -0.168 44.904 45.100 -0.047 0.000 0.682 60 G HN 0.336 nan 8.290 nan 0.000 0.522 61 Y N -0.269 120.005 120.300 -0.044 0.000 2.323 61 Y HA 0.632 5.206 4.550 0.039 0.000 0.331 61 Y C 1.294 177.091 175.900 -0.171 0.000 1.092 61 Y CA -0.890 57.143 58.100 -0.111 0.000 1.150 61 Y CB 0.890 39.311 38.460 -0.065 0.000 1.200 61 Y HN 0.153 nan 8.280 nan 0.000 0.472 62 I N 3.443 123.893 120.570 -0.201 0.000 2.519 62 I HA 0.177 4.370 4.170 0.038 0.000 0.287 62 I C -0.595 175.449 176.117 -0.122 0.000 1.047 62 I CA -0.397 60.737 61.300 -0.278 0.000 1.381 62 I CB 0.681 38.294 38.000 -0.647 0.000 1.417 62 I HN 0.220 nan 8.210 nan 0.000 0.540 63 V N 6.384 126.294 119.914 -0.006 0.000 2.398 63 V HA 0.344 4.487 4.120 0.038 0.000 0.286 63 V C -0.232 175.955 176.094 0.155 0.000 1.026 63 V CA -0.574 61.787 62.300 0.102 0.000 0.868 63 V CB 1.386 33.274 31.823 0.107 0.000 0.982 63 V HN 0.683 nan 8.190 nan 0.000 0.443 64 E N 3.923 124.260 120.200 0.228 0.000 2.224 64 E HA 0.490 4.863 4.350 0.038 0.000 0.265 64 E C -1.080 175.613 176.600 0.155 0.000 0.878 64 E CA -0.671 55.860 56.400 0.218 0.000 0.759 64 E CB 2.762 32.653 29.700 0.318 0.000 1.164 64 E HN 0.675 nan 8.360 nan 0.000 0.414 65 E N 2.407 122.651 120.200 0.073 0.000 2.250 65 E HA 0.337 4.710 4.350 0.038 0.000 0.265 65 E C -2.306 174.272 176.600 -0.037 0.000 1.033 65 E CA -2.132 54.238 56.400 -0.049 0.000 0.888 65 E CB 0.587 30.231 29.700 -0.093 0.000 1.151 65 E HN 0.195 nan 8.360 nan 0.000 0.412 66 P HA -0.047 nan 4.420 nan 0.000 0.266 66 P C -0.111 177.139 177.300 -0.083 0.000 1.195 66 P CA 0.214 63.276 63.100 -0.063 0.000 0.768 66 P CB 0.493 32.168 31.700 -0.042 0.000 0.838 67 K N 1.217 121.547 120.400 -0.117 0.000 2.323 67 K HA 0.072 4.415 4.320 0.038 0.000 0.197 67 K C 0.192 176.700 176.600 -0.153 0.000 1.043 67 K CA 0.393 56.611 56.287 -0.114 0.000 0.997 67 K CB 0.158 32.594 32.500 -0.107 0.000 0.807 67 K HN 0.407 nan 8.250 nan 0.000 0.497 68 Q N 1.790 121.436 119.800 -0.257 0.000 2.293 68 Q HA 0.218 4.581 4.340 0.038 0.000 0.261 68 Q C -1.030 174.866 176.000 -0.173 0.000 0.960 68 Q CA -0.548 55.075 55.803 -0.299 0.000 0.882 68 Q CB 2.214 30.558 28.738 -0.656 0.000 1.275 68 Q HN 0.109 nan 8.270 nan 0.000 0.445 69 Q N 1.864 121.621 119.800 -0.073 0.000 2.454 69 Q HA 0.028 4.391 4.340 0.038 0.000 0.247 69 Q C 0.123 176.170 176.000 0.078 0.000 1.028 69 Q CA 0.182 55.985 55.803 -0.000 0.000 0.910 69 Q CB 0.332 29.071 28.738 0.001 0.000 1.276 69 Q HN 0.801 nan 8.270 nan 0.000 0.489 70 N N 0.382 119.150 118.700 0.112 0.000 2.754 70 N HA -0.240 4.523 4.740 0.038 0.000 0.248 70 N C -1.813 173.870 175.510 0.289 0.000 1.093 70 N CA 1.147 54.296 53.050 0.166 0.000 0.699 70 N CB -2.021 36.544 38.487 0.129 0.000 1.016 70 N HN 0.737 nan 8.380 nan 0.000 0.552 71 H N -0.352 118.758 119.070 0.067 0.000 2.744 71 H HA 0.205 4.781 4.556 0.033 0.000 0.339 71 H C -0.934 174.448 175.328 0.090 0.000 1.004 71 H CA -0.881 55.220 56.048 0.087 0.000 1.257 71 H CB 1.049 30.833 29.762 0.038 0.000 1.552 71 H HN 0.282 nan 8.280 nan 0.000 0.522 72 Y N 6.325 126.646 120.300 0.035 0.000 2.336 72 Y HA 0.216 4.784 4.550 0.030 0.000 0.331 72 Y C -2.546 173.265 175.900 -0.149 0.000 1.211 72 Y CA -1.416 56.635 58.100 -0.082 0.000 1.346 72 Y CB 0.924 39.256 38.460 -0.214 0.000 1.271 72 Y HN 0.423 nan 8.280 nan 0.000 0.538 73 P HA 0.203 nan 4.420 nan 0.000 0.307 73 P C -0.495 176.578 177.300 -0.379 0.000 1.307 73 P CA -0.165 62.356 63.100 -0.965 0.000 0.814 73 P CB 1.451 32.332 31.700 -1.366 0.000 1.311 74 D N -0.879 119.339 120.400 -0.302 0.000 2.104 74 D HA -0.046 4.616 4.640 0.038 0.000 0.194 74 D C 0.180 176.034 176.300 -0.745 0.000 0.994 74 D CA 1.877 55.602 54.000 -0.457 0.000 0.830 74 D CB -0.318 40.250 40.800 -0.386 0.000 0.959 74 D HN 0.326 nan 8.370 nan 0.000 0.452 75 F N -0.566 119.346 119.950 -0.062 0.000 2.529 75 F HA 0.353 4.907 4.527 0.044 0.000 0.320 75 F C 0.081 175.863 175.800 -0.030 0.000 1.118 75 F CA -0.799 57.188 58.000 -0.022 0.000 0.915 75 F CB 2.202 41.199 39.000 -0.005 0.000 1.161 75 F HN -0.502 nan 8.300 nan 0.000 0.445 76 T N 4.578 119.260 114.554 0.213 0.000 2.791 76 T HA 0.607 4.980 4.350 0.038 0.000 0.288 76 T C -0.781 174.058 174.700 0.232 0.000 0.999 76 T CA -0.420 61.820 62.100 0.233 0.000 0.952 76 T CB 0.675 69.746 68.868 0.337 0.000 0.938 76 T HN 0.186 nan 8.240 nan 0.000 0.444 77 L N 5.106 126.405 121.223 0.126 0.000 2.307 77 L HA 0.691 5.053 4.340 0.038 0.000 0.284 77 L C -0.692 176.337 176.870 0.265 0.000 1.023 77 L CA -0.651 54.252 54.840 0.104 0.000 0.810 77 L CB 0.731 42.699 42.059 -0.152 0.000 1.231 77 L HN 0.724 nan 8.230 nan 0.000 0.423 78 Y N 0.473 120.885 120.300 0.186 0.000 2.565 78 Y HA 0.605 5.177 4.550 0.037 0.000 0.330 78 Y C -1.375 174.499 175.900 -0.044 0.000 1.150 78 Y CA -1.499 56.649 58.100 0.080 0.000 1.055 78 Y CB 1.128 39.487 38.460 -0.170 0.000 1.337 78 Y HN 0.397 nan 8.280 nan 0.000 0.457 79 K N 3.507 123.803 120.400 -0.173 0.000 2.143 79 K HA 0.324 4.667 4.320 0.038 0.000 0.272 79 K C -2.271 174.298 176.600 -0.052 0.000 1.001 79 K CA -1.817 54.296 56.287 -0.291 0.000 0.915 79 K CB 1.537 33.808 32.500 -0.382 0.000 1.047 79 K HN 0.406 nan 8.250 nan 0.000 0.458 80 P HA -0.154 nan 4.420 nan 0.000 0.221 80 P C 1.084 178.393 177.300 0.016 0.000 1.150 80 P CA 1.065 64.195 63.100 0.050 0.000 0.800 80 P CB 0.172 31.869 31.700 -0.004 0.000 0.787 81 S N -1.304 114.374 115.700 -0.036 0.000 2.489 81 S HA -0.003 4.490 4.470 0.038 0.000 0.228 81 S C 0.819 175.394 174.600 -0.042 0.000 0.995 81 S CA 0.393 58.569 58.200 -0.040 0.000 0.934 81 S CB -0.609 62.557 63.200 -0.055 0.000 0.771 81 S HN 0.123 nan 8.310 nan 0.000 0.522 82 E N 2.030 122.201 120.200 -0.047 0.000 3.037 82 E HA 0.217 4.590 4.350 0.038 0.000 0.220 82 E C -2.265 174.297 176.600 -0.063 0.000 1.142 82 E CA -1.831 54.536 56.400 -0.054 0.000 0.888 82 E CB 1.609 31.271 29.700 -0.063 0.000 1.329 82 E HN 0.346 nan 8.360 nan 0.000 0.409 83 P HA -0.097 nan 4.420 nan 0.000 0.223 83 P C 0.455 177.590 177.300 -0.276 0.000 1.151 83 P CA 0.822 63.795 63.100 -0.213 0.000 0.787 83 P CB 0.396 31.980 31.700 -0.193 0.000 0.788 84 N N -0.036 118.556 118.700 -0.180 0.000 2.251 84 N HA 0.051 4.814 4.740 0.038 0.000 0.217 84 N C 0.516 175.935 175.510 -0.153 0.000 1.124 84 N CA 0.089 53.033 53.050 -0.176 0.000 0.843 84 N CB 0.414 38.838 38.487 -0.105 0.000 1.024 84 N HN 0.119 nan 8.380 nan 0.000 0.501 85 K N 0.981 121.295 120.400 -0.143 0.000 2.618 85 K HA 0.206 4.549 4.320 0.038 0.000 0.207 85 K C 0.141 176.678 176.600 -0.106 0.000 1.058 85 K CA -0.110 56.123 56.287 -0.090 0.000 1.086 85 K CB 0.769 33.251 32.500 -0.030 0.000 0.827 85 K HN 0.125 nan 8.250 nan 0.000 0.481 86 K N 1.051 121.299 120.400 -0.254 0.000 2.436 86 K HA 0.195 4.538 4.320 0.038 0.000 0.275 86 K C 0.216 176.676 176.600 -0.234 0.000 0.999 86 K CA 0.271 56.363 56.287 -0.326 0.000 0.980 86 K CB 0.706 32.700 32.500 -0.843 0.000 0.919 86 K HN 0.030 nan 8.250 nan 0.000 0.484 87 I N 1.912 122.366 120.570 -0.194 0.000 2.378 87 I HA 0.234 4.427 4.170 0.038 0.000 0.291 87 I C -0.249 175.730 176.117 -0.230 0.000 0.992 87 I CA -0.695 60.374 61.300 -0.385 0.000 1.154 87 I CB 1.861 39.412 38.000 -0.749 0.000 1.315 87 I HN 0.583 nan 8.210 nan 0.000 0.448 88 A N 8.086 130.708 122.820 -0.331 0.000 2.260 88 A HA 0.782 5.125 4.320 0.038 0.000 0.314 88 A C -0.506 176.940 177.584 -0.231 0.000 1.257 88 A CA -0.378 51.455 52.037 -0.341 0.000 0.871 88 A CB 0.305 18.889 19.000 -0.694 0.000 1.166 88 A HN 0.687 nan 8.150 nan 0.000 0.522 89 I N 2.358 122.876 120.570 -0.086 0.000 2.389 89 I HA 0.302 4.495 4.170 0.038 0.000 0.288 89 I C -0.993 175.209 176.117 0.142 0.000 0.999 89 I CA -0.512 60.855 61.300 0.112 0.000 1.129 89 I CB 1.933 40.050 38.000 0.194 0.000 1.288 89 I HN 0.518 nan 8.210 nan 0.000 0.444 90 D N 6.432 126.936 120.400 0.174 0.000 2.362 90 D HA 0.564 5.227 4.640 0.038 0.000 0.247 90 D C -0.626 175.799 176.300 0.209 0.000 1.050 90 D CA -0.256 53.855 54.000 0.185 0.000 0.839 90 D CB 2.097 43.063 40.800 0.278 0.000 1.283 90 D HN 0.273 nan 8.370 nan 0.000 0.477 91 I N 3.433 124.141 120.570 0.231 0.000 2.321 91 I HA 0.297 4.490 4.170 0.038 0.000 0.291 91 I C 0.036 176.287 176.117 0.223 0.000 0.998 91 I CA -0.738 60.708 61.300 0.243 0.000 1.227 91 I CB 0.826 39.035 38.000 0.349 0.000 1.368 91 I HN -0.088 nan 8.210 nan 0.000 0.466 92 K N 4.594 125.100 120.400 0.177 0.000 2.318 92 K HA 0.690 5.033 4.320 0.038 0.000 0.249 92 K C -0.687 176.134 176.600 0.368 0.000 0.942 92 K CA -0.741 55.693 56.287 0.244 0.000 0.808 92 K CB 2.298 34.916 32.500 0.197 0.000 1.189 92 K HN 0.435 nan 8.250 nan 0.000 0.428 93 T N 0.211 115.028 114.554 0.438 0.000 2.900 93 T HA 0.600 4.973 4.350 0.038 0.000 0.295 93 T C -0.602 174.302 174.700 0.339 0.000 1.044 93 T CA -0.530 61.849 62.100 0.465 0.000 0.995 93 T CB 2.189 71.350 68.868 0.487 0.000 1.072 93 T HN 0.565 nan 8.240 nan 0.000 0.473 94 T N 1.018 115.692 114.554 0.199 0.000 2.762 94 T HA 0.684 5.056 4.350 0.038 0.000 0.301 94 T C -1.960 172.649 174.700 -0.151 0.000 1.299 94 T CA -0.700 61.356 62.100 -0.072 0.000 1.005 94 T CB 1.050 69.576 68.868 -0.569 0.000 1.377 94 T HN 0.603 nan 8.240 nan 0.000 0.504 95 Y N -0.422 119.644 120.300 -0.390 0.000 2.659 95 Y HA 0.874 5.442 4.550 0.031 0.000 0.333 95 Y C -0.290 175.380 175.900 -0.383 0.000 1.064 95 Y CA -0.810 56.875 58.100 -0.691 0.000 1.141 95 Y CB 1.303 39.273 38.460 -0.818 0.000 1.316 95 Y HN 0.727 nan 8.280 nan 0.000 0.509 96 T N -1.439 112.981 114.554 -0.223 0.000 2.906 96 T HA 0.376 4.749 4.350 0.038 0.000 0.295 96 T C -0.456 174.311 174.700 0.111 0.000 1.061 96 T CA -0.944 61.082 62.100 -0.124 0.000 1.000 96 T CB 1.729 70.535 68.868 -0.104 0.000 1.103 96 T HN 0.717 nan 8.240 nan 0.000 0.486 97 N N 0.344 119.111 118.700 0.113 0.000 2.409 97 N HA 0.190 4.953 4.740 0.038 0.000 0.174 97 N C -0.096 175.454 175.510 0.067 0.000 1.037 97 N CA 0.581 53.703 53.050 0.120 0.000 0.898 97 N CB 0.126 38.686 38.487 0.121 0.000 1.010 97 N HN 0.554 nan 8.380 nan 0.000 0.445 98 K N -0.048 120.378 120.400 0.044 0.000 2.435 98 K HA 0.261 4.604 4.320 0.038 0.000 0.251 98 K C 0.515 177.127 176.600 0.020 0.000 0.954 98 K CA -0.583 55.724 56.287 0.033 0.000 0.820 98 K CB 2.223 34.743 32.500 0.034 0.000 1.292 98 K HN -0.256 nan 8.250 nan 0.000 0.436 99 E N 0.651 120.861 120.200 0.017 0.000 2.097 99 E HA -0.182 4.191 4.350 0.038 0.000 0.196 99 E C -0.008 176.603 176.600 0.018 0.000 1.000 99 E CA 1.352 57.753 56.400 0.003 0.000 0.804 99 E CB 0.050 29.749 29.700 -0.003 0.000 0.740 99 E HN 0.380 nan 8.360 nan 0.000 0.454 100 N N 1.631 120.356 118.700 0.041 0.000 2.671 100 N HA 0.110 4.873 4.740 0.038 0.000 0.303 100 N C -0.569 175.043 175.510 0.170 0.000 1.351 100 N CA 0.117 53.219 53.050 0.088 0.000 0.991 100 N CB 0.595 39.099 38.487 0.029 0.000 1.307 100 N HN 0.231 nan 8.380 nan 0.000 0.512 101 E N 0.225 120.493 120.200 0.113 0.000 2.232 101 E HA 0.342 4.715 4.350 0.038 0.000 0.264 101 E C -0.146 176.410 176.600 -0.074 0.000 0.973 101 E CA -0.739 55.690 56.400 0.048 0.000 0.849 101 E CB 2.035 31.732 29.700 -0.005 0.000 1.198 101 E HN -0.040 nan 8.360 nan 0.000 0.407 102 K N 1.589 121.818 120.400 -0.284 0.000 2.237 102 K HA 0.368 4.711 4.320 0.038 0.000 0.270 102 K C 0.187 176.602 176.600 -0.308 0.000 1.015 102 K CA -0.074 55.912 56.287 -0.502 0.000 0.949 102 K CB 0.558 32.519 32.500 -0.898 0.000 0.976 102 K HN 0.437 nan 8.250 nan 0.000 0.472 103 I N -1.422 119.012 120.570 -0.227 0.000 3.206 103 I HA 0.592 4.785 4.170 0.038 0.000 0.313 103 I C -0.988 175.128 176.117 -0.002 0.000 1.103 103 I CA -1.215 59.971 61.300 -0.190 0.000 0.985 103 I CB 2.176 39.973 38.000 -0.339 0.000 1.240 103 I HN 0.557 nan 8.210 nan 0.000 0.464 104 K N 0.927 121.237 120.400 -0.151 0.000 2.568 104 K HA 0.589 4.932 4.320 0.038 0.000 0.273 104 K C -2.254 174.205 176.600 -0.235 0.000 0.951 104 K CA -0.704 55.619 56.287 0.060 0.000 0.854 104 K CB 1.926 34.550 32.500 0.208 0.000 1.424 104 K HN 0.550 nan 8.250 nan 0.000 0.427 105 F N 0.563 120.613 119.950 0.167 0.000 2.579 105 F HA 0.420 4.965 4.527 0.029 0.000 0.324 105 F C 0.168 176.039 175.800 0.118 0.000 1.058 105 F CA -0.715 57.362 58.000 0.128 0.000 0.944 105 F CB 2.452 41.546 39.000 0.157 0.000 1.245 105 F HN 0.608 nan 8.300 nan 0.000 0.477 106 T N 0.306 115.033 114.554 0.288 0.000 2.771 106 T HA 0.484 4.857 4.350 0.038 0.000 0.291 106 T C -0.024 174.786 174.700 0.184 0.000 0.954 106 T CA -0.585 61.621 62.100 0.176 0.000 1.045 106 T CB 0.538 69.481 68.868 0.124 0.000 0.917 106 T HN 0.576 nan 8.240 nan 0.000 0.484 107 L N 2.810 124.095 121.223 0.103 0.000 2.928 107 L HA 0.497 4.860 4.340 0.038 0.000 0.246 107 L C 1.242 178.140 176.870 0.047 0.000 1.239 107 L CA -0.364 54.536 54.840 0.099 0.000 1.035 107 L CB -0.700 41.411 42.059 0.086 0.000 1.360 107 L HN 1.223 nan 8.230 nan 0.000 0.529 108 G N -0.593 108.221 108.800 0.023 0.000 2.619 108 G HA2 -0.033 3.950 3.960 0.038 0.000 0.686 108 G HA3 -0.033 3.950 3.960 0.038 0.000 0.686 108 G C -0.043 174.751 174.900 -0.177 0.000 1.256 108 G CA -0.726 44.358 45.100 -0.026 0.000 0.826 108 G HN 0.308 nan 8.290 nan 0.000 0.619 109 G N -0.934 107.710 108.800 -0.260 0.000 2.594 109 G HA2 0.565 4.548 3.960 0.038 0.000 0.243 109 G HA3 0.565 4.548 3.960 0.038 0.000 0.243 109 G C 0.603 175.239 174.900 -0.441 0.000 1.229 109 G CA 0.691 45.568 45.100 -0.372 0.000 0.843 109 G HN 1.866 nan 8.290 nan 0.000 0.578 110 Y N -1.760 118.338 120.300 -0.336 0.000 2.467 110 Y HA 0.282 4.857 4.550 0.042 0.000 0.250 110 Y C 1.752 177.512 175.900 -0.234 0.000 1.155 110 Y CA 0.293 58.219 58.100 -0.291 0.000 1.249 110 Y CB -0.139 38.260 38.460 -0.102 0.000 1.146 110 Y HN 0.460 nan 8.280 nan 0.000 0.524 111 T N -3.131 111.243 114.554 -0.299 0.000 3.040 111 T HA 0.251 4.624 4.350 0.038 0.000 0.266 111 T C 1.096 175.645 174.700 -0.252 0.000 1.005 111 T CA 0.363 62.338 62.100 -0.209 0.000 0.906 111 T CB -0.368 68.375 68.868 -0.208 0.000 1.082 111 T HN 0.353 nan 8.240 nan 0.000 0.531 112 S N 2.250 117.718 115.700 -0.387 0.000 2.907 112 S HA 0.237 4.730 4.470 0.038 0.000 0.166 112 S C 1.505 175.906 174.600 -0.332 0.000 0.956 112 S CA 0.188 58.192 58.200 -0.327 0.000 1.531 112 S CB -1.166 61.854 63.200 -0.301 0.000 0.573 112 S HN 0.385 nan 8.310 nan 0.000 0.488 113 F N 2.349 122.187 119.950 -0.187 0.000 2.333 113 F HA 0.179 4.724 4.527 0.030 0.000 0.300 113 F C 2.096 177.610 175.800 -0.478 0.000 1.083 113 F CA 0.478 58.355 58.000 -0.206 0.000 1.395 113 F CB -1.036 37.928 39.000 -0.061 0.000 1.056 113 F HN 0.401 nan 8.300 nan 0.000 0.529 114 I N -0.906 119.210 120.570 -0.757 0.000 3.111 114 I HA 0.077 4.270 4.170 0.038 0.000 0.272 114 I C 1.949 177.820 176.117 -0.411 0.000 1.268 114 I CA 0.871 61.728 61.300 -0.738 0.000 1.467 114 I CB -0.238 37.384 38.000 -0.630 0.000 1.087 114 I HN 0.071 nan 8.210 nan 0.000 0.467 115 R N 0.627 120.959 120.500 -0.280 0.000 2.316 115 R HA 0.231 4.594 4.340 0.038 0.000 0.201 115 R C 0.059 176.304 176.300 -0.091 0.000 0.888 115 R CA -0.030 55.982 56.100 -0.146 0.000 1.041 115 R CB 0.164 30.402 30.300 -0.103 0.000 1.115 115 R HN 0.280 nan 8.270 nan 0.000 0.559 116 N N 0.725 119.371 118.700 -0.091 0.000 2.504 116 N HA 0.032 4.795 4.740 0.038 0.000 0.280 116 N C -0.198 175.337 175.510 0.040 0.000 1.052 116 N CA -0.186 52.854 53.050 -0.017 0.000 0.887 116 N CB 1.295 39.773 38.487 -0.015 0.000 1.323 116 N HN -0.180 nan 8.380 nan 0.000 0.509 117 N N 1.824 120.577 118.700 0.088 0.000 2.096 117 N HA -0.196 4.567 4.740 0.038 0.000 0.195 117 N C 0.967 176.611 175.510 0.223 0.000 1.017 117 N CA 2.605 55.771 53.050 0.193 0.000 0.870 117 N CB 0.154 38.751 38.487 0.183 0.000 1.024 117 N HN 0.705 nan 8.380 nan 0.000 0.434 118 T N -3.781 110.862 114.554 0.149 0.000 3.134 118 T HA 0.192 4.565 4.350 0.038 0.000 0.260 118 T C 0.370 175.122 174.700 0.087 0.000 1.027 118 T CA -0.437 61.742 62.100 0.132 0.000 0.913 118 T CB 0.068 68.995 68.868 0.100 0.000 1.046 118 T HN 0.000 nan 8.240 nan 0.000 0.553 119 K N 2.104 122.555 120.400 0.085 0.000 2.285 119 K HA 0.224 4.567 4.320 0.038 0.000 0.286 119 K C -0.480 176.130 176.600 0.017 0.000 1.072 119 K CA -0.166 56.137 56.287 0.027 0.000 0.913 119 K CB -0.034 32.470 32.500 0.006 0.000 1.067 119 K HN 0.279 nan 8.250 nan 0.000 0.479 120 N N 2.060 120.642 118.700 -0.195 0.000 2.758 120 N HA -0.236 4.527 4.740 0.038 0.000 0.248 120 N C -1.067 174.295 175.510 -0.246 0.000 1.076 120 N CA 0.806 53.628 53.050 -0.380 0.000 0.696 120 N CB -1.032 37.432 38.487 -0.038 0.000 0.979 120 N HN 0.574 nan 8.380 nan 0.000 0.550 121 I N -1.550 118.851 120.570 -0.281 0.000 2.802 121 I HA 0.310 4.503 4.170 0.038 0.000 0.298 121 I C 1.048 177.250 176.117 0.142 0.000 1.176 121 I CA -0.974 60.329 61.300 0.005 0.000 1.025 121 I CB 1.558 39.612 38.000 0.089 0.000 1.243 121 I HN -0.171 nan 8.210 nan 0.000 0.424 122 V N 5.657 125.686 119.914 0.191 0.000 2.295 122 V HA -0.161 3.982 4.120 0.038 0.000 0.246 122 V C 0.093 176.128 176.094 -0.098 0.000 1.049 122 V CA 1.578 63.939 62.300 0.103 0.000 1.024 122 V CB -0.808 31.061 31.823 0.077 0.000 0.648 122 V HN 0.596 nan 8.190 nan 0.000 0.447 123 Y N -1.566 118.864 120.300 0.217 0.000 2.524 123 Y HA 0.518 5.091 4.550 0.038 0.000 0.344 123 Y C -2.358 173.683 175.900 0.236 0.000 1.012 123 Y CA -3.141 55.030 58.100 0.119 0.000 1.068 123 Y CB 0.938 39.328 38.460 -0.116 0.000 1.249 123 Y HN -0.047 nan 8.280 nan 0.000 0.468 124 P HA -0.137 nan 4.420 nan 0.000 0.263 124 P C 0.573 178.129 177.300 0.425 0.000 1.168 124 P CA 0.610 63.889 63.100 0.298 0.000 0.759 124 P CB 0.306 32.126 31.700 0.200 0.000 0.782 125 F N 4.248 124.388 119.950 0.318 0.000 2.154 125 F HA -0.262 4.286 4.527 0.036 0.000 0.301 125 F C 1.699 177.733 175.800 0.390 0.000 1.087 125 F CA 2.177 60.415 58.000 0.397 0.000 1.274 125 F CB -0.228 38.964 39.000 0.320 0.000 1.009 125 F HN 0.331 nan 8.300 nan 0.000 0.485 126 D N -0.344 120.262 120.400 0.342 0.000 2.378 126 D HA -0.162 4.501 4.640 0.038 0.000 0.227 126 D C 1.410 177.737 176.300 0.045 0.000 1.012 126 D CA 0.696 54.802 54.000 0.176 0.000 0.905 126 D CB -0.847 40.064 40.800 0.186 0.000 0.895 126 D HN 0.496 nan 8.370 nan 0.000 0.532 127 Q N -1.062 118.729 119.800 -0.016 0.000 2.392 127 Q HA 0.066 4.429 4.340 0.038 0.000 0.203 127 Q C -0.334 175.448 176.000 -0.364 0.000 0.917 127 Q CA 0.073 55.748 55.803 -0.213 0.000 0.939 127 Q CB 0.256 28.798 28.738 -0.327 0.000 1.063 127 Q HN 0.370 nan 8.270 nan 0.000 0.516 128 Y N 0.513 120.679 120.300 -0.223 0.000 2.313 128 Y HA 0.132 4.707 4.550 0.042 0.000 0.332 128 Y C 1.173 176.901 175.900 -0.287 0.000 1.071 128 Y CA -0.573 57.325 58.100 -0.336 0.000 1.169 128 Y CB 0.668 38.803 38.460 -0.542 0.000 1.192 128 Y HN 0.048 nan 8.280 nan 0.000 0.487 129 I N -0.357 120.140 120.570 -0.123 0.000 3.968 129 I HA 0.638 4.831 4.170 0.038 0.000 0.328 129 I C 0.449 176.530 176.117 -0.060 0.000 1.290 129 I CA -0.033 61.229 61.300 -0.064 0.000 1.163 129 I CB 0.435 38.409 38.000 -0.043 0.000 1.024 129 I HN 0.413 nan 8.210 nan 0.000 0.413 130 A N 0.703 123.392 122.820 -0.219 0.000 2.547 130 A HA 0.662 5.005 4.320 0.038 0.000 0.297 130 A C -1.405 175.868 177.584 -0.519 0.000 1.056 130 A CA -0.390 51.501 52.037 -0.243 0.000 0.688 130 A CB 0.893 19.680 19.000 -0.354 0.000 1.282 130 A HN 0.326 nan 8.150 nan 0.000 0.400 131 H N 1.690 120.747 119.070 -0.022 0.000 2.866 131 H HA 0.274 4.851 4.556 0.037 0.000 0.287 131 H C -1.468 174.013 175.328 0.256 0.000 1.106 131 H CA -0.208 55.890 56.048 0.083 0.000 1.396 131 H CB 0.659 30.553 29.762 0.221 0.000 1.469 131 H HN 0.662 nan 8.280 nan 0.000 0.500 132 W N 3.125 124.494 121.300 0.116 0.000 2.496 132 W HA 0.363 5.044 4.660 0.035 0.000 0.327 132 W C -0.006 176.557 176.519 0.073 0.000 1.086 132 W CA -0.915 56.465 57.345 0.060 0.000 1.222 132 W CB 1.022 30.477 29.460 -0.008 0.000 1.304 132 W HN 0.331 nan 8.180 nan 0.000 0.547 133 I N 4.511 125.242 120.570 0.269 0.000 2.355 133 I HA 0.275 4.468 4.170 0.038 0.000 0.288 133 I C -0.167 175.952 176.117 0.005 0.000 0.999 133 I CA -1.276 60.105 61.300 0.135 0.000 1.163 133 I CB 0.883 38.937 38.000 0.089 0.000 1.316 133 I HN 0.195 nan 8.210 nan 0.000 0.454 134 I N 5.711 126.250 120.570 -0.052 0.000 2.301 134 I HA 0.321 4.514 4.170 0.038 0.000 0.292 134 I C 0.848 176.682 176.117 -0.471 0.000 1.046 134 I CA -0.068 61.082 61.300 -0.250 0.000 1.282 134 I CB 1.246 39.170 38.000 -0.128 0.000 1.409 134 I HN 0.620 nan 8.210 nan 0.000 0.484 135 G N 5.848 113.992 108.800 -1.092 0.000 2.343 135 G HA2 0.516 4.499 3.960 0.038 0.000 0.319 135 G HA3 0.516 4.499 3.960 0.038 0.000 0.319 135 G C -1.338 173.004 174.900 -0.931 0.000 1.126 135 G CA -0.238 44.096 45.100 -1.277 0.000 0.889 135 G HN 0.377 nan 8.290 nan 0.000 0.457 136 Y N 1.234 121.375 120.300 -0.265 0.000 2.335 136 Y HA 0.469 5.042 4.550 0.038 0.000 0.338 136 Y C 0.002 175.869 175.900 -0.055 0.000 0.977 136 Y CA -0.656 57.283 58.100 -0.269 0.000 1.114 136 Y CB 2.663 40.793 38.460 -0.550 0.000 1.182 136 Y HN 0.326 nan 8.280 nan 0.000 0.463 137 V N 5.055 124.993 119.914 0.041 0.000 2.407 137 V HA 0.336 4.479 4.120 0.038 0.000 0.291 137 V C -1.023 175.069 176.094 -0.003 0.000 1.018 137 V CA -1.094 61.219 62.300 0.021 0.000 0.842 137 V CB 0.352 32.176 31.823 0.000 0.000 0.996 137 V HN 0.628 nan 8.190 nan 0.000 0.426 138 Y N 1.518 121.816 120.300 -0.004 0.000 2.468 138 Y HA 0.830 5.399 4.550 0.031 0.000 0.342 138 Y C 0.075 176.036 175.900 0.103 0.000 1.021 138 Y CA -1.063 57.045 58.100 0.013 0.000 1.079 138 Y CB 1.456 39.965 38.460 0.081 0.000 1.226 138 Y HN 0.435 nan 8.280 nan 0.000 0.460 139 T N 4.838 119.473 114.554 0.136 0.000 2.743 139 T HA 0.359 4.732 4.350 0.038 0.000 0.293 139 T C 0.004 174.847 174.700 0.239 0.000 0.945 139 T CA -0.774 61.383 62.100 0.095 0.000 1.030 139 T CB 0.114 69.031 68.868 0.083 0.000 0.912 139 T HN 0.567 nan 8.240 nan 0.000 0.483 140 R N 1.682 122.282 120.500 0.166 0.000 2.623 140 R HA 0.251 4.614 4.340 0.038 0.000 0.271 140 R C 0.514 176.909 176.300 0.159 0.000 1.043 140 R CA -0.481 55.749 56.100 0.217 0.000 1.083 140 R CB 0.231 30.572 30.300 0.068 0.000 0.974 140 R HN 0.545 nan 8.270 nan 0.000 0.436 141 V N 0.223 120.225 119.914 0.146 0.000 2.686 141 V HA 0.205 4.348 4.120 0.038 0.000 0.295 141 V C 1.348 177.472 176.094 0.051 0.000 1.055 141 V CA 0.091 62.440 62.300 0.081 0.000 1.050 141 V CB 1.152 33.003 31.823 0.046 0.000 0.984 141 V HN 0.933 nan 8.190 nan 0.000 0.482 142 A N 2.966 125.808 122.820 0.038 0.000 1.933 142 A HA -0.018 4.325 4.320 0.038 0.000 0.218 142 A C 1.645 179.239 177.584 0.017 0.000 1.175 142 A CA 1.644 53.697 52.037 0.026 0.000 0.628 142 A CB -0.965 18.049 19.000 0.023 0.000 0.814 142 A HN 1.491 nan 8.150 nan 0.000 0.444 143 T N -1.405 113.157 114.554 0.014 0.000 2.908 143 T HA 0.191 4.564 4.350 0.038 0.000 0.301 143 T C 0.344 175.047 174.700 0.006 0.000 1.019 143 T CA 0.106 62.210 62.100 0.008 0.000 1.152 143 T CB 0.256 69.127 68.868 0.004 0.000 0.966 143 T HN 0.369 nan 8.240 nan 0.000 0.540 144 R N 2.276 122.778 120.500 0.003 0.000 2.652 144 R HA 0.285 4.648 4.340 0.038 0.000 0.372 144 R C -0.011 176.289 176.300 0.000 0.000 1.104 144 R CA -0.181 55.919 56.100 -0.000 0.000 1.072 144 R CB 0.321 30.620 30.300 -0.002 0.000 1.367 144 R HN 0.596 nan 8.270 nan 0.000 0.577 145 K N 0.433 120.835 120.400 0.002 0.000 3.050 145 K HA 0.163 4.506 4.320 0.038 0.000 0.185 145 K C -0.863 175.741 176.600 0.007 0.000 1.147 145 K CA -0.206 56.083 56.287 0.004 0.000 0.916 145 K CB 1.428 33.931 32.500 0.004 0.000 1.119 145 K HN 0.057 nan 8.250 nan 0.000 0.605 146 S N -0.116 115.587 115.700 0.006 0.000 2.584 146 S HA 0.062 4.555 4.470 0.038 0.000 0.270 146 S C 0.566 175.182 174.600 0.027 0.000 1.346 146 S CA -0.679 57.526 58.200 0.009 0.000 1.018 146 S CB 1.363 64.563 63.200 -0.000 0.000 0.899 146 S HN 0.331 nan 8.310 nan 0.000 0.542 147 S N 0.027 115.756 115.700 0.049 0.000 2.593 147 S HA 0.009 4.502 4.470 0.038 0.000 0.300 147 S C 0.406 175.044 174.600 0.064 0.000 1.267 147 S CA -0.264 57.983 58.200 0.080 0.000 1.065 147 S CB -0.552 62.760 63.200 0.188 0.000 0.807 147 S HN 0.601 nan 8.310 nan 0.000 0.499 148 L N 4.720 125.961 121.223 0.029 0.000 2.965 148 L HA 0.287 4.650 4.340 0.038 0.000 0.254 148 L C 0.656 177.515 176.870 -0.017 0.000 1.220 148 L CA -0.239 54.611 54.840 0.017 0.000 1.023 148 L CB -0.233 41.831 42.059 0.008 0.000 1.355 148 L HN 0.613 nan 8.230 nan 0.000 0.545 149 K N -0.919 119.442 120.400 -0.065 0.000 2.306 149 K HA 0.689 5.032 4.320 0.038 0.000 0.236 149 K C -0.309 176.127 176.600 -0.274 0.000 1.013 149 K CA -0.664 55.509 56.287 -0.190 0.000 0.857 149 K CB 1.593 33.915 32.500 -0.297 0.000 1.214 149 K HN -0.104 nan 8.250 nan 0.000 0.449 150 T N -1.664 112.665 114.554 -0.375 0.000 2.945 150 T HA 0.504 4.877 4.350 0.038 0.000 0.286 150 T C -0.765 173.609 174.700 -0.543 0.000 1.025 150 T CA -0.503 61.351 62.100 -0.410 0.000 1.039 150 T CB 0.434 69.012 68.868 -0.483 0.000 1.068 150 T HN 0.500 nan 8.240 nan 0.000 0.497 151 Y N 0.486 120.667 120.300 -0.198 0.000 2.633 151 Y HA 0.567 5.139 4.550 0.037 0.000 0.339 151 Y C 0.363 176.191 175.900 -0.119 0.000 1.045 151 Y CA -1.179 56.846 58.100 -0.125 0.000 1.098 151 Y CB 1.767 40.175 38.460 -0.087 0.000 1.296 151 Y HN 1.021 nan 8.280 nan 0.000 0.494 152 N N -1.011 117.749 118.700 0.099 0.000 2.525 152 N HA 0.363 5.126 4.740 0.038 0.000 0.288 152 N C -0.060 175.480 175.510 0.050 0.000 1.242 152 N CA -0.640 52.432 53.050 0.038 0.000 0.905 152 N CB 0.928 39.421 38.487 0.011 0.000 1.258 152 N HN 0.582 nan 8.380 nan 0.000 0.551 153 I N -0.175 120.411 120.570 0.028 0.000 2.335 153 I HA -0.237 3.956 4.170 0.038 0.000 0.251 153 I C 1.182 177.312 176.117 0.021 0.000 1.129 153 I CA 0.981 62.295 61.300 0.022 0.000 1.402 153 I CB -0.384 37.627 38.000 0.018 0.000 1.069 153 I HN 0.560 nan 8.210 nan 0.000 0.424 154 N N 0.535 119.249 118.700 0.024 0.000 2.515 154 N HA -0.074 4.689 4.740 0.038 0.000 0.185 154 N C 0.810 176.336 175.510 0.027 0.000 1.109 154 N CA 0.693 53.755 53.050 0.021 0.000 0.903 154 N CB 0.012 38.510 38.487 0.018 0.000 0.969 154 N HN 0.537 nan 8.380 nan 0.000 0.450 155 E N 0.287 120.514 120.200 0.045 0.000 2.501 155 E HA 0.188 4.561 4.350 0.038 0.000 0.200 155 E C 1.435 178.027 176.600 -0.014 0.000 1.016 155 E CA -0.273 56.165 56.400 0.064 0.000 0.921 155 E CB 0.352 30.164 29.700 0.186 0.000 1.034 155 E HN 0.193 nan 8.360 nan 0.000 0.468 156 L N 1.008 122.209 121.223 -0.037 0.000 2.034 156 L HA -0.296 4.067 4.340 0.038 0.000 0.217 156 L C 1.592 178.387 176.870 -0.126 0.000 1.077 156 L CA 1.666 56.452 54.840 -0.090 0.000 0.769 156 L CB -0.360 41.676 42.059 -0.037 0.000 0.890 156 L HN 0.300 nan 8.230 nan 0.000 0.435 157 N N -0.868 117.786 118.700 -0.076 0.000 2.521 157 N HA -0.102 4.661 4.740 0.038 0.000 0.188 157 N C 1.039 176.497 175.510 -0.087 0.000 1.146 157 N CA 0.096 53.103 53.050 -0.072 0.000 0.893 157 N CB 0.194 38.660 38.487 -0.034 0.000 0.975 157 N HN 0.464 nan 8.380 nan 0.000 0.451 158 E N 0.458 120.588 120.200 -0.116 0.000 2.415 158 E HA 0.121 4.494 4.350 0.038 0.000 0.197 158 E C 0.065 176.531 176.600 -0.223 0.000 1.007 158 E CA 0.031 56.380 56.400 -0.085 0.000 0.890 158 E CB 0.594 30.326 29.700 0.054 0.000 0.891 158 E HN 0.331 nan 8.360 nan 0.000 0.496 159 I N 4.003 124.294 120.570 -0.465 0.000 2.505 159 I HA 0.068 4.261 4.170 0.038 0.000 0.287 159 I C -2.154 173.789 176.117 -0.290 0.000 1.104 159 I CA -1.973 58.963 61.300 -0.606 0.000 1.387 159 I CB 0.029 37.605 38.000 -0.706 0.000 1.404 159 I HN -0.243 nan 8.210 nan 0.000 0.528 160 P HA 0.041 nan 4.420 nan 0.000 0.263 160 P C -0.618 176.567 177.300 -0.191 0.000 1.195 160 P CA -0.203 62.814 63.100 -0.138 0.000 0.762 160 P CB 0.407 32.063 31.700 -0.072 0.000 0.799 161 K N 5.440 125.699 120.400 -0.234 0.000 2.322 161 K HA 0.175 4.518 4.320 0.038 0.000 0.283 161 K C -1.544 174.823 176.600 -0.389 0.000 1.042 161 K CA -1.702 54.344 56.287 -0.402 0.000 0.958 161 K CB -0.055 32.150 32.500 -0.492 0.000 0.984 161 K HN 0.333 nan 8.250 nan 0.000 0.473 162 P HA 0.025 nan 4.420 nan 0.000 0.255 162 P C -1.367 175.896 177.300 -0.063 0.000 1.427 162 P CA 0.099 63.076 63.100 -0.204 0.000 0.863 162 P CB -0.194 31.416 31.700 -0.150 0.000 1.444 163 Y N -4.472 115.844 120.300 0.026 0.000 2.641 163 Y HA 0.454 5.025 4.550 0.035 0.000 0.333 163 Y C 0.764 176.720 175.900 0.094 0.000 1.174 163 Y CA -1.363 56.810 58.100 0.121 0.000 1.057 163 Y CB 0.307 38.873 38.460 0.177 0.000 1.322 163 Y HN -0.471 nan 8.280 nan 0.000 0.457 164 K N 0.879 121.477 120.400 0.330 0.000 2.186 164 K HA 0.425 4.768 4.320 0.038 0.000 0.202 164 K C 0.157 176.903 176.600 0.243 0.000 1.052 164 K CA 0.927 57.336 56.287 0.203 0.000 0.965 164 K CB 0.180 32.766 32.500 0.142 0.000 0.746 164 K HN 1.050 nan 8.250 nan 0.000 0.457 165 G N -0.184 108.804 108.800 0.315 0.000 2.616 165 G HA2 0.387 4.369 3.960 0.038 0.000 0.294 165 G HA3 0.387 4.369 3.960 0.038 0.000 0.294 165 G C -1.838 173.096 174.900 0.056 0.000 1.489 165 G CA -0.683 44.528 45.100 0.184 0.000 0.836 165 G HN -0.096 nan 8.290 nan 0.000 0.527 166 V N 0.921 120.779 119.914 -0.093 0.000 2.656 166 V HA 0.653 4.796 4.120 0.038 0.000 0.307 166 V C -0.209 175.776 176.094 -0.182 0.000 1.051 166 V CA -0.898 61.272 62.300 -0.218 0.000 0.893 166 V CB 1.932 33.481 31.823 -0.457 0.000 0.999 166 V HN 0.718 nan 8.190 nan 0.000 0.426 167 K N 2.210 122.482 120.400 -0.214 0.000 2.318 167 K HA 0.837 5.180 4.320 0.038 0.000 0.249 167 K C -1.545 174.956 176.600 -0.166 0.000 0.942 167 K CA -0.742 55.376 56.287 -0.281 0.000 0.808 167 K CB 2.860 34.942 32.500 -0.697 0.000 1.189 167 K HN 0.432 nan 8.250 nan 0.000 0.428 168 V N 3.931 123.823 119.914 -0.036 0.000 2.962 168 V HA 0.738 4.881 4.120 0.038 0.000 0.313 168 V C -1.798 174.427 176.094 0.219 0.000 1.099 168 V CA -0.623 61.569 62.300 -0.180 0.000 0.971 168 V CB 1.530 33.089 31.823 -0.442 0.000 1.028 168 V HN 0.716 nan 8.190 nan 0.000 0.430 169 F N 4.148 124.075 119.950 -0.037 0.000 2.662 169 F HA 0.809 5.361 4.527 0.042 0.000 0.312 169 F C -1.685 173.989 175.800 -0.210 0.000 1.113 169 F CA -1.460 56.518 58.000 -0.037 0.000 0.951 169 F CB 1.754 40.702 39.000 -0.087 0.000 1.344 169 F HN 0.538 nan 8.300 nan 0.000 0.462 170 L N 2.506 123.790 121.223 0.101 0.000 2.381 170 L HA 0.739 5.102 4.340 0.038 0.000 0.274 170 L C -1.379 175.467 176.870 -0.041 0.000 0.988 170 L CA -0.393 54.406 54.840 -0.068 0.000 0.824 170 L CB 1.705 43.581 42.059 -0.304 0.000 1.263 170 L HN 0.927 nan 8.230 nan 0.000 0.410 171 Q N 2.581 122.378 119.800 -0.005 0.000 2.472 171 Q HA 0.332 4.695 4.340 0.038 0.000 0.281 171 Q C -1.764 174.199 176.000 -0.062 0.000 0.997 171 Q CA -0.583 55.152 55.803 -0.114 0.000 0.828 171 Q CB 2.190 30.842 28.738 -0.144 0.000 1.443 171 Q HN 0.603 nan 8.270 nan 0.000 0.390 172 D N 1.990 122.316 120.400 -0.124 0.000 2.414 172 D HA 0.006 4.669 4.640 0.038 0.000 0.242 172 D C 0.480 176.728 176.300 -0.086 0.000 1.129 172 D CA 0.128 54.133 54.000 0.009 0.000 0.885 172 D CB 1.157 41.891 40.800 -0.111 0.000 1.198 172 D HN 0.556 nan 8.370 nan 0.000 0.437 173 K N 3.162 123.593 120.400 0.052 0.000 2.009 173 K HA -0.152 4.191 4.320 0.038 0.000 0.210 173 K C 2.280 178.682 176.600 -0.329 0.000 1.049 173 K CA 1.284 57.542 56.287 -0.048 0.000 0.929 173 K CB -0.176 32.362 32.500 0.063 0.000 0.714 173 K HN 0.713 nan 8.250 nan 0.000 0.440 174 W N 0.872 121.804 121.300 -0.613 0.000 2.321 174 W HA -0.208 4.474 4.660 0.037 0.000 0.306 174 W C 1.353 177.664 176.519 -0.345 0.000 1.217 174 W CA 0.903 57.666 57.345 -0.971 0.000 1.257 174 W CB -1.014 28.066 29.460 -0.634 0.000 1.145 174 W HN -0.090 nan 8.180 nan 0.000 0.509 175 V N 3.344 122.612 119.914 -1.076 0.000 2.392 175 V HA -0.312 3.831 4.120 0.038 0.000 0.249 175 V C 2.413 178.229 176.094 -0.462 0.000 1.059 175 V CA 2.579 64.252 62.300 -1.045 0.000 1.051 175 V CB -0.853 30.334 31.823 -1.060 0.000 0.658 175 V HN 0.442 nan 8.190 nan 0.000 0.455 176 I N -1.644 118.734 120.570 -0.320 0.000 3.928 176 I HA 0.516 4.709 4.170 0.038 0.000 0.335 176 I C 0.947 177.043 176.117 -0.035 0.000 1.325 176 I CA -0.239 60.926 61.300 -0.225 0.000 1.107 176 I CB -0.240 37.679 38.000 -0.134 0.000 1.014 176 I HN 0.072 nan 8.210 nan 0.000 0.400 177 A N 1.587 124.446 122.820 0.065 0.000 2.425 177 A HA 0.648 4.991 4.320 0.038 0.000 0.249 177 A C 0.624 178.445 177.584 0.395 0.000 1.084 177 A CA 0.354 52.576 52.037 0.309 0.000 0.781 177 A CB 0.030 19.315 19.000 0.475 0.000 1.019 177 A HN 0.506 nan 8.150 nan 0.000 0.490 178 G N -0.341 108.696 108.800 0.395 0.000 2.795 178 G HA2 0.501 4.484 3.960 0.038 0.000 0.267 178 G HA3 0.501 4.484 3.960 0.038 0.000 0.267 178 G C -0.168 174.939 174.900 0.346 0.000 1.362 178 G CA 0.294 45.533 45.100 0.231 0.000 1.048 178 G HN 0.724 nan 8.290 nan 0.000 0.547 179 D N -1.659 118.791 120.400 0.083 0.000 2.503 179 D HA 0.133 4.796 4.640 0.038 0.000 0.218 179 D C 0.252 176.679 176.300 0.210 0.000 1.183 179 D CA -0.088 53.837 54.000 -0.124 0.000 0.827 179 D CB -0.009 40.484 40.800 -0.511 0.000 1.034 179 D HN 0.195 nan 8.370 nan 0.000 0.510 180 L N 0.975 122.400 121.223 0.337 0.000 2.341 180 L HA 0.709 5.072 4.340 0.038 0.000 0.278 180 L C 0.386 177.510 176.870 0.422 0.000 1.005 180 L CA -1.510 53.541 54.840 0.353 0.000 0.818 180 L CB 1.952 44.144 42.059 0.222 0.000 1.259 180 L HN -0.083 nan 8.230 nan 0.000 0.418 181 A N 1.829 124.924 122.820 0.459 0.000 2.555 181 A HA 0.303 4.646 4.320 0.038 0.000 0.233 181 A C 1.273 178.989 177.584 0.220 0.000 1.060 181 A CA 0.571 52.831 52.037 0.371 0.000 0.759 181 A CB 0.259 19.564 19.000 0.509 0.000 0.995 181 A HN 0.997 nan 8.150 nan 0.000 0.506 182 G N 0.312 109.185 108.800 0.123 0.000 2.551 182 G HA2 0.321 4.304 3.960 0.038 0.000 0.216 182 G HA3 0.321 4.304 3.960 0.038 0.000 0.216 182 G C 0.584 175.542 174.900 0.097 0.000 1.137 182 G CA 1.106 46.265 45.100 0.098 0.000 0.798 182 G HN 1.590 nan 8.290 nan 0.000 0.536 183 S N -2.489 113.277 115.700 0.111 0.000 2.570 183 S HA 0.659 5.152 4.470 0.038 0.000 0.270 183 S C 0.602 175.273 174.600 0.119 0.000 1.149 183 S CA 0.021 58.275 58.200 0.091 0.000 0.837 183 S CB 1.486 64.716 63.200 0.050 0.000 1.124 183 S HN 0.276 nan 8.310 nan 0.000 0.465 184 G N 1.651 110.507 108.800 0.093 0.000 2.664 184 G HA2 0.031 4.014 3.960 0.038 0.000 0.216 184 G HA3 0.031 4.014 3.960 0.038 0.000 0.216 184 G C 1.087 176.021 174.900 0.056 0.000 1.243 184 G CA 0.579 45.739 45.100 0.101 0.000 0.859 184 G HN 0.814 nan 8.290 nan 0.000 0.574 185 N N 1.227 119.944 118.700 0.030 0.000 2.364 185 N HA -0.087 4.676 4.740 0.038 0.000 0.183 185 N C 1.591 177.084 175.510 -0.027 0.000 1.022 185 N CA 2.030 55.082 53.050 0.004 0.000 0.883 185 N CB -0.949 37.541 38.487 0.006 0.000 0.965 185 N HN 0.375 nan 8.380 nan 0.000 0.438 186 T N -3.757 110.778 114.554 -0.033 0.000 3.186 186 T HA 0.095 4.468 4.350 0.038 0.000 0.257 186 T C 0.257 174.867 174.700 -0.151 0.000 1.029 186 T CA 0.070 62.127 62.100 -0.071 0.000 0.916 186 T CB -1.329 67.517 68.868 -0.037 0.000 1.041 186 T HN 0.391 nan 8.240 nan 0.000 0.562 187 T N 0.827 115.277 114.554 -0.174 0.000 2.980 187 T HA -0.245 4.128 4.350 0.038 0.000 0.455 187 T C -0.309 174.098 174.700 -0.488 0.000 0.775 187 T CA 0.354 62.200 62.100 -0.423 0.000 2.318 187 T CB -2.409 65.959 68.868 -0.834 0.000 1.636 187 T HN 0.695 nan 8.240 nan 0.000 0.543 188 N N 1.195 119.815 118.700 -0.133 0.000 2.405 188 N HA 0.478 5.241 4.740 0.038 0.000 0.299 188 N C 0.610 176.074 175.510 -0.077 0.000 1.075 188 N CA -0.967 52.017 53.050 -0.109 0.000 0.884 188 N CB 1.150 39.609 38.487 -0.046 0.000 1.194 188 N HN 0.493 nan 8.380 nan 0.000 0.491 189 I N 0.996 121.373 120.570 -0.321 0.000 2.815 189 I HA -0.004 4.189 4.170 0.038 0.000 0.291 189 I C 1.279 177.163 176.117 -0.388 0.000 1.209 189 I CA 0.254 61.017 61.300 -0.895 0.000 1.431 189 I CB 0.416 37.858 38.000 -0.931 0.000 1.351 189 I HN 0.454 nan 8.210 nan 0.000 0.585 190 G N 3.978 112.605 108.800 -0.288 0.000 2.371 190 G HA2 0.496 4.479 3.960 0.038 0.000 0.326 190 G HA3 0.496 4.479 3.960 0.038 0.000 0.326 190 G C -0.271 174.725 174.900 0.160 0.000 1.127 190 G CA -0.453 44.682 45.100 0.058 0.000 0.885 190 G HN 0.693 nan 8.290 nan 0.000 0.477 191 S N 1.400 117.242 115.700 0.235 0.000 2.686 191 S HA 0.593 5.086 4.470 0.038 0.000 0.270 191 S C 0.854 175.602 174.600 0.248 0.000 1.194 191 S CA -0.736 57.642 58.200 0.298 0.000 0.990 191 S CB 0.557 64.071 63.200 0.523 0.000 1.029 191 S HN 0.925 nan 8.310 nan 0.000 0.560 192 I N -1.014 119.639 120.570 0.138 0.000 3.060 192 I HA 0.312 4.505 4.170 0.038 0.000 0.285 192 I C 0.101 176.323 176.117 0.174 0.000 1.190 192 I CA -0.416 60.903 61.300 0.030 0.000 1.363 192 I CB -0.001 37.864 38.000 -0.225 0.000 1.396 192 I HN 0.831 nan 8.210 nan 0.000 0.607 193 H N 3.352 122.436 119.070 0.023 0.000 2.691 193 H HA 0.783 5.361 4.556 0.037 0.000 0.281 193 H C -0.807 174.513 175.328 -0.015 0.000 1.121 193 H CA -0.021 56.056 56.048 0.048 0.000 1.254 193 H CB 0.429 30.201 29.762 0.016 0.000 1.390 193 H HN 0.919 nan 8.280 nan 0.000 0.491 194 A N 3.989 126.702 122.820 -0.179 0.000 2.568 194 A HA 0.395 4.738 4.320 0.038 0.000 0.291 194 A C -1.042 176.481 177.584 -0.101 0.000 1.159 194 A CA -0.896 51.002 52.037 -0.230 0.000 0.679 194 A CB 0.972 19.846 19.000 -0.209 0.000 1.285 194 A HN 0.731 nan 8.150 nan 0.000 0.428 195 H N -0.472 118.625 119.070 0.046 0.000 2.607 195 H HA 0.138 4.718 4.556 0.039 0.000 0.367 195 H C 0.789 176.286 175.328 0.283 0.000 1.181 195 H CA 0.875 56.992 56.048 0.116 0.000 1.402 195 H CB 0.494 30.289 29.762 0.056 0.000 1.474 195 H HN 0.783 nan 8.280 nan 0.000 0.596 196 Y N 2.189 122.651 120.300 0.270 0.000 2.139 196 Y HA -0.334 4.238 4.550 0.036 0.000 0.282 196 Y C 2.526 178.547 175.900 0.201 0.000 1.179 196 Y CA 2.318 60.556 58.100 0.230 0.000 1.161 196 Y CB -0.045 38.493 38.460 0.130 0.000 0.970 196 Y HN 0.585 nan 8.280 nan 0.000 0.511 197 K N -0.005 120.452 120.400 0.094 0.000 2.074 197 K HA -0.252 4.091 4.320 0.038 0.000 0.209 197 K C 1.546 178.060 176.600 -0.143 0.000 1.048 197 K CA 2.205 58.455 56.287 -0.062 0.000 0.926 197 K CB -0.365 32.148 32.500 0.022 0.000 0.713 197 K HN 0.367 nan 8.250 nan 0.000 0.444 198 D N -0.157 120.194 120.400 -0.083 0.000 2.178 198 D HA -0.132 4.531 4.640 0.038 0.000 0.201 198 D C 1.708 177.770 176.300 -0.397 0.000 0.980 198 D CA 1.041 54.909 54.000 -0.220 0.000 0.842 198 D CB -0.267 40.394 40.800 -0.232 0.000 0.948 198 D HN 0.226 nan 8.370 nan 0.000 0.472 199 F N 0.435 120.106 119.950 -0.465 0.000 2.113 199 F HA -0.116 4.435 4.527 0.041 0.000 0.297 199 F C 2.526 177.830 175.800 -0.826 0.000 1.103 199 F CA 0.471 58.010 58.000 -0.768 0.000 1.248 199 F CB -0.804 37.443 39.000 -1.254 0.000 0.999 199 F HN -0.167 nan 8.300 nan 0.000 0.475 200 V N -0.116 119.452 119.914 -0.576 0.000 2.295 200 V HA -0.288 3.855 4.120 0.038 0.000 0.246 200 V C 2.062 177.984 176.094 -0.286 0.000 1.049 200 V CA 2.091 64.142 62.300 -0.416 0.000 1.024 200 V CB -0.600 30.993 31.823 -0.384 0.000 0.648 200 V HN 0.297 nan 8.190 nan 0.000 0.447 201 E N -0.302 119.739 120.200 -0.264 0.000 2.358 201 E HA 0.134 4.507 4.350 0.038 0.000 0.195 201 E C 1.404 177.864 176.600 -0.232 0.000 1.010 201 E CA 0.512 56.789 56.400 -0.205 0.000 0.856 201 E CB -0.009 29.592 29.700 -0.164 0.000 0.795 201 E HN 0.679 nan 8.360 nan 0.000 0.504 202 G N 2.172 110.786 108.800 -0.309 0.000 2.289 202 G HA2 -0.301 3.682 3.960 0.038 0.000 0.280 202 G HA3 -0.301 3.682 3.960 0.038 0.000 0.280 202 G C -0.226 174.495 174.900 -0.298 0.000 1.089 202 G CA 0.050 44.946 45.100 -0.341 0.000 0.939 202 G HN 0.123 nan 8.290 nan 0.000 0.499 203 K N 0.956 121.176 120.400 -0.300 0.000 2.265 203 K HA 0.421 4.764 4.320 0.038 0.000 0.242 203 K C 1.323 177.769 176.600 -0.256 0.000 1.137 203 K CA 0.185 56.331 56.287 -0.233 0.000 1.082 203 K CB 0.766 33.149 32.500 -0.195 0.000 1.731 203 K HN 0.385 nan 8.250 nan 0.000 0.392 204 G N 0.704 109.367 108.800 -0.228 0.000 2.543 204 G HA2 0.306 4.289 3.960 0.038 0.000 0.267 204 G HA3 0.306 4.289 3.960 0.038 0.000 0.267 204 G C 0.815 175.636 174.900 -0.132 0.000 1.406 204 G CA -0.547 44.440 45.100 -0.188 0.000 1.048 204 G HN 0.513 nan 8.290 nan 0.000 0.548 205 I N -4.047 116.437 120.570 -0.142 0.000 4.456 205 I HA 0.474 4.667 4.170 0.038 0.000 0.329 205 I C -0.308 175.671 176.117 -0.229 0.000 1.313 205 I CA -0.394 60.769 61.300 -0.229 0.000 1.205 205 I CB 0.355 38.129 38.000 -0.377 0.000 1.179 205 I HN 0.018 nan 8.210 nan 0.000 0.419 206 F N 2.896 122.917 119.950 0.118 0.000 2.389 206 F HA 0.262 4.811 4.527 0.037 0.000 0.337 206 F C 1.328 177.287 175.800 0.265 0.000 1.112 206 F CA -0.048 58.075 58.000 0.206 0.000 1.192 206 F CB 0.507 39.723 39.000 0.359 0.000 1.185 206 F HN -0.088 nan 8.300 nan 0.000 0.552 207 D N 0.016 120.658 120.400 0.405 0.000 2.277 207 D HA 0.010 4.673 4.640 0.038 0.000 0.208 207 D C 0.319 176.748 176.300 0.216 0.000 0.962 207 D CA 0.935 55.096 54.000 0.267 0.000 0.865 207 D CB 0.237 41.146 40.800 0.181 0.000 0.939 207 D HN 0.441 nan 8.370 nan 0.000 0.510 208 S N -2.054 113.707 115.700 0.102 0.000 2.643 208 S HA 0.176 4.669 4.470 0.038 0.000 0.266 208 S C 0.511 174.660 174.600 -0.752 0.000 1.130 208 S CA -0.849 57.079 58.200 -0.453 0.000 0.817 208 S CB 1.729 64.790 63.200 -0.233 0.000 1.107 208 S HN -0.108 nan 8.310 nan 0.000 0.471 209 E N 0.558 119.934 120.200 -1.372 0.000 2.150 209 E HA -0.179 4.194 4.350 0.038 0.000 0.193 209 E C 1.317 177.778 176.600 -0.231 0.000 0.985 209 E CA 1.732 57.600 56.400 -0.886 0.000 0.814 209 E CB -0.290 28.819 29.700 -0.984 0.000 0.752 209 E HN 0.721 nan 8.360 nan 0.000 0.466 210 D N 0.231 120.507 120.400 -0.206 0.000 2.104 210 D HA -0.230 4.433 4.640 0.038 0.000 0.194 210 D C 1.949 178.239 176.300 -0.016 0.000 0.994 210 D CA 1.529 55.496 54.000 -0.054 0.000 0.830 210 D CB -0.008 40.776 40.800 -0.027 0.000 0.959 210 D HN 0.244 nan 8.370 nan 0.000 0.452 211 E N -1.274 118.924 120.200 -0.003 0.000 2.072 211 E HA -0.171 4.202 4.350 0.038 0.000 0.191 211 E C 1.924 178.391 176.600 -0.221 0.000 0.985 211 E CA 0.672 57.114 56.400 0.069 0.000 0.801 211 E CB -0.274 29.580 29.700 0.256 0.000 0.750 211 E HN 0.459 nan 8.360 nan 0.000 0.452 212 F N 1.248 120.828 119.950 -0.616 0.000 2.069 212 F HA -0.198 4.350 4.527 0.035 0.000 0.298 212 F C 1.846 177.415 175.800 -0.384 0.000 1.113 212 F CA 1.456 58.774 58.000 -1.136 0.000 1.214 212 F CB -0.429 38.175 39.000 -0.659 0.000 0.978 212 F HN -0.023 nan 8.300 nan 0.000 0.474 213 L N 0.227 121.159 121.223 -0.484 0.000 2.083 213 L HA -0.197 4.166 4.340 0.038 0.000 0.209 213 L C 2.168 178.888 176.870 -0.249 0.000 1.083 213 L CA 1.798 56.371 54.840 -0.443 0.000 0.752 213 L CB -0.775 41.230 42.059 -0.091 0.000 0.899 213 L HN 0.244 nan 8.230 nan 0.000 0.433 214 D N -1.091 119.229 120.400 -0.135 0.000 2.144 214 D HA -0.252 4.411 4.640 0.038 0.000 0.200 214 D C 2.037 178.277 176.300 -0.101 0.000 0.978 214 D CA 0.958 54.956 54.000 -0.002 0.000 0.833 214 D CB -0.014 40.896 40.800 0.183 0.000 0.961 214 D HN 0.284 nan 8.370 nan 0.000 0.470 215 Y N -0.675 119.308 120.300 -0.529 0.000 2.097 215 Y HA -0.181 4.391 4.550 0.036 0.000 0.282 215 Y C 1.763 177.321 175.900 -0.570 0.000 1.152 215 Y CA 1.867 59.479 58.100 -0.813 0.000 1.136 215 Y CB -0.467 37.421 38.460 -0.954 0.000 0.975 215 Y HN 0.075 nan 8.280 nan 0.000 0.498 216 W N 0.078 121.218 121.300 -0.266 0.000 2.467 216 W HA -0.004 4.685 4.660 0.048 0.000 0.275 216 W C 2.428 178.775 176.519 -0.287 0.000 1.239 216 W CA 0.743 57.880 57.345 -0.347 0.000 1.266 216 W CB -0.116 29.059 29.460 -0.475 0.000 1.112 216 W HN -0.143 nan 8.180 nan 0.000 0.576 217 R N 0.087 120.544 120.500 -0.071 0.000 2.189 217 R HA -0.053 4.310 4.340 0.038 0.000 0.223 217 R C 1.102 177.374 176.300 -0.046 0.000 1.092 217 R CA 0.965 57.035 56.100 -0.050 0.000 0.989 217 R CB -0.226 30.044 30.300 -0.050 0.000 0.876 217 R HN 0.189 nan 8.270 nan 0.000 0.457 218 N N -0.914 117.721 118.700 -0.108 0.000 2.177 218 N HA -0.042 4.721 4.740 0.038 0.000 0.218 218 N C -0.861 174.371 175.510 -0.464 0.000 1.182 218 N CA -0.107 52.831 53.050 -0.188 0.000 0.882 218 N CB 0.644 39.064 38.487 -0.112 0.000 1.052 218 N HN 0.088 nan 8.380 nan 0.000 0.519 219 Y N 3.122 123.035 120.300 -0.645 0.000 2.544 219 Y HA -0.013 4.560 4.550 0.039 0.000 0.330 219 Y C 0.594 176.138 175.900 -0.593 0.000 1.136 219 Y CA 0.141 57.703 58.100 -0.898 0.000 1.417 219 Y CB 0.396 38.258 38.460 -0.996 0.000 1.229 219 Y HN -0.077 nan 8.280 nan 0.000 0.532 220 E N 5.534 125.208 120.200 -0.876 0.000 2.349 220 E HA 0.118 4.491 4.350 0.038 0.000 0.265 220 E C 0.725 177.105 176.600 -0.368 0.000 1.064 220 E CA -0.296 55.803 56.400 -0.502 0.000 0.886 220 E CB 0.981 30.391 29.700 -0.483 0.000 1.036 220 E HN 0.796 nan 8.360 nan 0.000 0.413 221 R N 0.086 120.544 120.500 -0.071 0.000 2.148 221 R HA -0.027 4.336 4.340 0.038 0.000 0.223 221 R C 1.140 177.454 176.300 0.022 0.000 1.088 221 R CA 1.122 57.285 56.100 0.105 0.000 0.985 221 R CB -0.058 30.306 30.300 0.107 0.000 0.880 221 R HN 0.596 nan 8.270 nan 0.000 0.451 222 T N -4.445 110.060 114.554 -0.081 0.000 2.926 222 T HA 0.295 4.668 4.350 0.038 0.000 0.289 222 T C 0.898 175.521 174.700 -0.128 0.000 1.054 222 T CA -0.875 61.186 62.100 -0.066 0.000 1.015 222 T CB 1.973 70.813 68.868 -0.045 0.000 1.167 222 T HN -0.216 nan 8.240 nan 0.000 0.526 223 S N -0.281 115.371 115.700 -0.080 0.000 2.370 223 S HA -0.162 4.331 4.470 0.038 0.000 0.226 223 S C 1.979 176.519 174.600 -0.100 0.000 1.033 223 S CA 1.402 59.550 58.200 -0.086 0.000 1.011 223 S CB -0.555 62.622 63.200 -0.038 0.000 0.852 223 S HN 0.783 nan 8.310 nan 0.000 0.457 224 Q N 0.327 120.079 119.800 -0.079 0.000 2.061 224 Q HA -0.132 4.231 4.340 0.038 0.000 0.204 224 Q C 2.101 178.042 176.000 -0.100 0.000 0.984 224 Q CA 1.370 57.129 55.803 -0.072 0.000 0.846 224 Q CB -0.218 28.488 28.738 -0.053 0.000 0.902 224 Q HN 0.506 nan 8.270 nan 0.000 0.421 225 L N -0.236 120.909 121.223 -0.130 0.000 2.156 225 L HA -0.106 4.257 4.340 0.038 0.000 0.208 225 L C 2.617 179.339 176.870 -0.246 0.000 1.095 225 L CA 0.762 55.502 54.840 -0.166 0.000 0.770 225 L CB -0.258 41.697 42.059 -0.172 0.000 0.914 225 L HN 0.115 nan 8.230 nan 0.000 0.439 226 R N -0.167 120.154 120.500 -0.299 0.000 2.148 226 R HA -0.059 4.304 4.340 0.038 0.000 0.223 226 R C 1.800 177.950 176.300 -0.250 0.000 1.088 226 R CA 0.747 56.607 56.100 -0.400 0.000 0.985 226 R CB -0.299 29.719 30.300 -0.469 0.000 0.880 226 R HN 0.363 nan 8.270 nan 0.000 0.451 227 N N 0.945 119.552 118.700 -0.155 0.000 2.364 227 N HA -0.114 4.649 4.740 0.038 0.000 0.183 227 N C 0.392 175.865 175.510 -0.062 0.000 1.022 227 N CA 1.128 54.127 53.050 -0.085 0.000 0.883 227 N CB -0.022 38.430 38.487 -0.059 0.000 0.965 227 N HN 0.183 nan 8.380 nan 0.000 0.438 228 D N -0.696 119.655 120.400 -0.081 0.000 2.368 228 D HA 0.105 4.768 4.640 0.038 0.000 0.218 228 D C 1.107 177.387 176.300 -0.034 0.000 1.112 228 D CA 0.216 54.192 54.000 -0.041 0.000 0.834 228 D CB 1.013 41.791 40.800 -0.038 0.000 0.953 228 D HN 0.271 nan 8.370 nan 0.000 0.505 229 K N -0.474 119.861 120.400 -0.107 0.000 2.797 229 K HA 0.090 4.433 4.320 0.038 0.000 0.234 229 K C -1.078 175.474 176.600 -0.080 0.000 1.805 229 K CA -0.061 56.121 56.287 -0.174 0.000 1.052 229 K CB 1.198 33.393 32.500 -0.508 0.000 2.129 229 K HN 0.010 nan 8.250 nan 0.000 0.412 230 Y N -1.284 118.841 120.300 -0.292 0.000 2.521 230 Y HA 0.463 5.035 4.550 0.037 0.000 0.326 230 Y C -0.856 174.905 175.900 -0.231 0.000 1.176 230 Y CA -1.043 56.940 58.100 -0.195 0.000 1.079 230 Y CB 0.509 38.872 38.460 -0.160 0.000 1.341 230 Y HN 0.082 nan 8.280 nan 0.000 0.456 231 N N 1.420 120.193 118.700 0.122 0.000 2.181 231 N HA 0.085 4.848 4.740 0.038 0.000 0.207 231 N C -1.031 174.641 175.510 0.271 0.000 1.182 231 N CA 0.322 53.423 53.050 0.086 0.000 0.893 231 N CB 0.558 39.066 38.487 0.035 0.000 1.032 231 N HN 0.889 nan 8.380 nan 0.000 0.513 232 N N -1.105 117.796 118.700 0.334 0.000 3.020 232 N HA 0.134 4.897 4.740 0.038 0.000 0.248 232 N C 0.327 175.991 175.510 0.256 0.000 1.480 232 N CA -0.695 52.514 53.050 0.265 0.000 0.874 232 N CB 0.560 39.121 38.487 0.124 0.000 1.433 232 N HN -0.283 nan 8.380 nan 0.000 0.530 233 I N 0.288 120.869 120.570 0.017 0.000 2.226 233 I HA -0.136 4.057 4.170 0.038 0.000 0.245 233 I C 1.623 177.807 176.117 0.111 0.000 1.100 233 I CA 1.701 62.981 61.300 -0.032 0.000 1.374 233 I CB -0.596 37.228 38.000 -0.294 0.000 1.057 233 I HN 0.645 nan 8.210 nan 0.000 0.413 234 S N 0.170 115.909 115.700 0.065 0.000 2.356 234 S HA -0.219 4.274 4.470 0.038 0.000 0.223 234 S C 1.879 176.538 174.600 0.099 0.000 1.032 234 S CA 1.652 59.891 58.200 0.066 0.000 1.005 234 S CB -0.399 62.825 63.200 0.039 0.000 0.867 234 S HN 0.550 nan 8.310 nan 0.000 0.449 235 E N -0.213 120.066 120.200 0.133 0.000 2.110 235 E HA -0.179 4.194 4.350 0.038 0.000 0.193 235 E C 1.865 178.574 176.600 0.182 0.000 0.988 235 E CA 1.193 57.694 56.400 0.167 0.000 0.804 235 E CB -0.247 29.569 29.700 0.194 0.000 0.745 235 E HN 0.672 nan 8.360 nan 0.000 0.458 236 Y N 1.684 121.941 120.300 -0.071 0.000 2.165 236 Y HA -0.206 4.368 4.550 0.040 0.000 0.286 236 Y C 2.032 177.955 175.900 0.037 0.000 1.155 236 Y CA 1.626 59.506 58.100 -0.366 0.000 1.164 236 Y CB -0.021 38.084 38.460 -0.592 0.000 0.978 236 Y HN -0.183 nan 8.280 nan 0.000 0.513 237 R N 0.188 120.634 120.500 -0.091 0.000 2.115 237 R HA -0.157 4.206 4.340 0.038 0.000 0.230 237 R C 2.316 178.592 176.300 -0.039 0.000 1.111 237 R CA 1.148 57.163 56.100 -0.143 0.000 0.976 237 R CB -0.460 29.847 30.300 0.011 0.000 0.870 237 R HN 0.458 nan 8.270 nan 0.000 0.445 238 N N 0.136 118.869 118.700 0.055 0.000 2.142 238 N HA -0.204 4.559 4.740 0.038 0.000 0.186 238 N C 1.576 177.194 175.510 0.180 0.000 1.023 238 N CA 1.112 54.244 53.050 0.136 0.000 0.852 238 N CB -0.085 38.483 38.487 0.135 0.000 0.998 238 N HN 0.266 nan 8.380 nan 0.000 0.424 239 W N 2.096 123.371 121.300 -0.041 0.000 2.342 239 W HA -0.080 4.605 4.660 0.041 0.000 0.297 239 W C 2.018 178.465 176.519 -0.120 0.000 1.213 239 W CA 0.922 58.243 57.345 -0.041 0.000 1.251 239 W CB -0.250 29.236 29.460 0.044 0.000 1.136 239 W HN 0.011 nan 8.180 nan 0.000 0.526 240 I N -0.126 120.312 120.570 -0.221 0.000 2.202 240 I HA -0.305 3.888 4.170 0.038 0.000 0.242 240 I C 2.309 178.272 176.117 -0.255 0.000 1.091 240 I CA 1.805 62.883 61.300 -0.370 0.000 1.368 240 I CB -1.907 35.903 38.000 -0.316 0.000 1.058 240 I HN 0.116 nan 8.210 nan 0.000 0.410 241 Y N 2.683 122.864 120.300 -0.199 0.000 2.165 241 Y HA -0.206 4.367 4.550 0.038 0.000 0.286 241 Y C 2.693 178.504 175.900 -0.149 0.000 1.155 241 Y CA 1.616 59.632 58.100 -0.140 0.000 1.164 241 Y CB -0.454 37.954 38.460 -0.087 0.000 0.978 241 Y HN 0.022 nan 8.280 nan 0.000 0.513 242 R N -0.015 120.236 120.500 -0.415 0.000 2.241 242 R HA 0.009 4.372 4.340 0.038 0.000 0.224 242 R C 1.235 177.269 176.300 -0.443 0.000 1.101 242 R CA 0.988 56.818 56.100 -0.450 0.000 0.995 242 R CB -0.500 29.688 30.300 -0.187 0.000 0.870 242 R HN 0.632 nan 8.270 nan 0.000 0.463 243 G N 0.860 109.377 108.800 -0.473 0.000 2.151 243 G HA2 -0.250 3.733 3.960 0.038 0.000 0.156 243 G HA3 -0.250 3.733 3.960 0.038 0.000 0.156 243 G C -0.234 174.343 174.900 -0.538 0.000 1.017 243 G CA -0.245 44.603 45.100 -0.420 0.000 0.686 243 G HN 0.296 nan 8.290 nan 0.000 0.503 244 R N -1.166 118.774 120.500 -0.934 0.000 3.201 244 R HA -0.192 4.171 4.340 0.038 0.000 0.254 244 R C 0.544 176.363 176.300 -0.802 0.000 0.978 244 R CA 1.840 57.003 56.100 -1.562 0.000 0.661 244 R CB -1.727 27.979 30.300 -0.990 0.000 1.170 244 R HN 1.239 nan 8.270 nan 0.000 0.430 245 K N 0.000 120.031 120.400 -0.615 0.000 2.780 245 K HA 0.000 4.343 4.320 0.038 0.000 0.191 245 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 245 K CB 0.000 32.454 32.500 -0.076 0.000 1.064 245 K HN 0.000 nan 8.250 nan 0.000 0.543