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 3et2_1_A DATA FIRST_RESID 172 DATA SEQUENCE VADLKAFSKH IYNAYLKNFN MTKKKARSIL TGKASHTAPF VIHDIETLWQ DATA SEQUENCE AEKGLVWXXX VNGLPPYKEI SVHVFYRCQC TTVETVRELT EFAKSIPSFS DATA SEQUENCE SLFLNDQVTL LKYGVHEAIF AMLASIVNKD GLLVANGSGF VTREFLRSLR DATA SEQUENCE KPFSDIIEPK FEFAVKFNAL ELDDSDLALF IAAIILCGDR PGLMNVPRVE DATA SEQUENCE AIQDTILRAL EFHLQANHPD AQYLFPKLLQ KMADLRQLVT EHAQMMQRIK DATA SEQUENCE KTETETSLHP LLQEIYKDM 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 172 V HA 0.000 nan 4.120 nan 0.000 0.244 172 V C 0.000 175.987 176.094 -0.179 0.000 1.182 172 V CA 0.000 62.231 62.300 -0.114 0.000 1.235 172 V CB 0.000 31.746 31.823 -0.128 0.000 1.184 173 A N -0.174 122.585 122.820 -0.101 0.000 2.048 173 A HA 0.239 4.560 4.320 0.000 0.000 0.197 173 A C 1.483 179.111 177.584 0.072 0.000 1.486 173 A CA 0.829 52.815 52.037 -0.086 0.000 1.029 173 A CB 0.018 18.979 19.000 -0.066 0.000 1.101 173 A HN 0.598 nan 8.150 nan 0.000 0.470 174 D N 1.065 121.505 120.400 0.066 0.000 2.378 174 D HA -0.100 4.541 4.640 0.000 0.000 0.222 174 D C 1.592 178.002 176.300 0.183 0.000 0.980 174 D CA 0.352 54.420 54.000 0.113 0.000 0.907 174 D CB -0.424 40.417 40.800 0.068 0.000 0.899 174 D HN 0.466 nan 8.370 nan 0.000 0.527 175 L N 0.391 121.730 121.223 0.193 0.000 2.081 175 L HA -0.212 4.129 4.340 0.000 0.000 0.212 175 L C 2.764 179.883 176.870 0.414 0.000 1.080 175 L CA 1.458 56.483 54.840 0.308 0.000 0.754 175 L CB -0.540 41.726 42.059 0.344 0.000 0.893 175 L HN 0.049 nan 8.230 nan 0.000 0.433 176 K N 0.040 120.716 120.400 0.460 0.000 2.280 176 K HA -0.165 4.155 4.320 0.000 0.000 0.202 176 K C 1.928 178.673 176.600 0.241 0.000 1.047 176 K CA 1.098 57.600 56.287 0.359 0.000 0.942 176 K CB 0.072 32.823 32.500 0.419 0.000 0.739 176 K HN 0.318 nan 8.250 nan 0.000 0.457 177 A N 0.442 123.408 122.820 0.243 0.000 1.887 177 A HA -0.014 4.306 4.320 0.000 0.000 0.212 177 A C 1.867 179.598 177.584 0.245 0.000 1.198 177 A CA 0.487 52.649 52.037 0.207 0.000 0.628 177 A CB -0.743 18.361 19.000 0.173 0.000 0.847 177 A HN 0.428 nan 8.150 nan 0.000 0.449 178 F N 1.675 121.693 119.950 0.114 0.000 2.063 178 F HA -0.310 4.217 4.527 0.001 0.000 0.298 178 F C 2.632 178.518 175.800 0.143 0.000 1.105 178 F CA 2.266 60.330 58.000 0.106 0.000 1.215 178 F CB -0.106 38.946 39.000 0.087 0.000 0.972 178 F HN 0.232 nan 8.300 nan 0.000 0.483 179 S N -0.162 115.635 115.700 0.162 0.000 2.370 179 S HA -0.265 4.205 4.470 0.000 0.000 0.226 179 S C 1.959 176.578 174.600 0.032 0.000 1.033 179 S CA 1.581 59.794 58.200 0.022 0.000 1.011 179 S CB -0.420 62.794 63.200 0.023 0.000 0.852 179 S HN 0.363 nan 8.310 nan 0.000 0.457 180 K N 0.038 120.503 120.400 0.108 0.000 2.097 180 K HA -0.145 4.175 4.320 0.000 0.000 0.205 180 K C 2.127 178.802 176.600 0.125 0.000 1.050 180 K CA 1.244 57.618 56.287 0.144 0.000 0.938 180 K CB -0.173 32.413 32.500 0.144 0.000 0.718 180 K HN 0.476 nan 8.250 nan 0.000 0.442 181 H N 0.562 119.635 119.070 0.005 0.000 2.352 181 H HA -0.061 4.496 4.556 0.001 0.000 0.299 181 H C 1.827 177.125 175.328 -0.050 0.000 1.097 181 H CA 2.000 58.028 56.048 -0.034 0.000 1.311 181 H CB 0.043 29.763 29.762 -0.070 0.000 1.377 181 H HN 0.136 nan 8.280 nan 0.000 0.504 182 I N -0.526 120.048 120.570 0.007 0.000 2.252 182 I HA -0.258 3.913 4.170 0.000 0.000 0.245 182 I C 1.942 178.203 176.117 0.239 0.000 1.102 182 I CA 0.924 62.248 61.300 0.040 0.000 1.385 182 I CB -0.366 37.594 38.000 -0.066 0.000 1.064 182 I HN 0.344 nan 8.210 nan 0.000 0.414 183 Y N 2.498 122.804 120.300 0.010 0.000 2.165 183 Y HA -0.267 4.284 4.550 0.000 0.000 0.286 183 Y C 2.362 178.326 175.900 0.107 0.000 1.155 183 Y CA 1.441 59.553 58.100 0.019 0.000 1.164 183 Y CB -0.624 37.808 38.460 -0.047 0.000 0.978 183 Y HN 0.221 nan 8.280 nan 0.000 0.513 184 N N 0.177 118.884 118.700 0.013 0.000 2.142 184 N HA -0.125 4.615 4.740 0.000 0.000 0.186 184 N C 2.038 177.508 175.510 -0.067 0.000 1.023 184 N CA 1.522 54.501 53.050 -0.119 0.000 0.852 184 N CB -0.765 37.630 38.487 -0.153 0.000 0.998 184 N HN 0.432 nan 8.380 nan 0.000 0.424 185 A N -0.026 122.766 122.820 -0.046 0.000 1.933 185 A HA -0.179 4.142 4.320 0.000 0.000 0.218 185 A C 2.153 179.908 177.584 0.284 0.000 1.175 185 A CA 1.052 53.096 52.037 0.011 0.000 0.628 185 A CB -0.891 18.037 19.000 -0.120 0.000 0.814 185 A HN 0.423 nan 8.150 nan 0.000 0.444 186 Y N 0.493 120.989 120.300 0.326 0.000 2.133 186 Y HA -0.133 4.417 4.550 0.000 0.000 0.287 186 Y C 1.924 177.872 175.900 0.079 0.000 1.134 186 Y CA 1.943 60.174 58.100 0.219 0.000 1.133 186 Y CB -0.296 38.336 38.460 0.287 0.000 0.987 186 Y HN 0.201 nan 8.280 nan 0.000 0.502 187 L N 0.521 121.875 121.223 0.218 0.000 2.191 187 L HA -0.192 4.148 4.340 0.000 0.000 0.212 187 L C 2.480 179.312 176.870 -0.063 0.000 1.103 187 L CA 1.723 56.580 54.840 0.028 0.000 0.769 187 L CB -0.478 41.480 42.059 -0.169 0.000 0.908 187 L HN 0.203 nan 8.230 nan 0.000 0.438 188 K N -0.214 120.134 120.400 -0.086 0.000 2.243 188 K HA -0.059 4.261 4.320 0.000 0.000 0.201 188 K C 1.537 178.035 176.600 -0.171 0.000 1.051 188 K CA 0.888 57.107 56.287 -0.114 0.000 0.970 188 K CB 0.242 32.677 32.500 -0.109 0.000 0.755 188 K HN 0.305 nan 8.250 nan 0.000 0.465 189 N N -0.532 117.993 118.700 -0.292 0.000 2.348 189 N HA 0.053 4.793 4.740 0.000 0.000 0.183 189 N C -0.661 174.500 175.510 -0.582 0.000 1.094 189 N CA 0.162 52.940 53.050 -0.453 0.000 0.885 189 N CB 0.506 38.658 38.487 -0.558 0.000 1.065 189 N HN -0.030 nan 8.380 nan 0.000 0.472 190 F N 1.458 121.249 119.950 -0.264 0.000 2.404 190 F HA 0.281 4.808 4.527 0.000 0.000 0.345 190 F C 1.647 177.328 175.800 -0.198 0.000 1.110 190 F CA -0.987 56.828 58.000 -0.308 0.000 1.130 190 F CB 0.862 39.519 39.000 -0.571 0.000 1.129 190 F HN -0.185 nan 8.300 nan 0.000 0.500 191 N N 1.828 120.565 118.700 0.062 0.000 2.244 191 N HA -0.101 4.639 4.740 0.000 0.000 0.183 191 N C -0.078 175.443 175.510 0.018 0.000 1.016 191 N CA 0.947 54.008 53.050 0.018 0.000 0.866 191 N CB 0.047 38.545 38.487 0.019 0.000 0.980 191 N HN 0.582 nan 8.380 nan 0.000 0.430 192 M N 0.273 119.883 119.600 0.017 0.000 2.204 192 M HA 0.286 4.766 4.480 0.000 0.000 0.293 192 M C -0.848 175.455 176.300 0.005 0.000 0.994 192 M CA -0.542 54.765 55.300 0.011 0.000 0.925 192 M CB 1.505 34.109 32.600 0.007 0.000 1.577 192 M HN 0.047 nan 8.290 nan 0.000 0.439 193 T N 0.861 115.447 114.554 0.053 0.000 2.902 193 T HA 0.403 4.754 4.350 0.000 0.000 0.280 193 T C 0.781 175.547 174.700 0.109 0.000 0.992 193 T CA -0.659 61.516 62.100 0.125 0.000 1.015 193 T CB 1.354 70.337 68.868 0.191 0.000 1.044 193 T HN 0.876 nan 8.240 nan 0.000 0.520 194 K N 0.513 120.999 120.400 0.145 0.000 2.097 194 K HA -0.081 4.239 4.320 0.000 0.000 0.205 194 K C 2.254 178.903 176.600 0.083 0.000 1.050 194 K CA 1.087 57.434 56.287 0.100 0.000 0.938 194 K CB -0.158 32.401 32.500 0.098 0.000 0.718 194 K HN 0.684 nan 8.250 nan 0.000 0.442 195 K N 1.300 121.759 120.400 0.097 0.000 2.020 195 K HA -0.253 4.067 4.320 0.000 0.000 0.212 195 K C 2.171 178.807 176.600 0.059 0.000 1.050 195 K CA 2.019 58.351 56.287 0.076 0.000 0.929 195 K CB -0.129 32.426 32.500 0.093 0.000 0.714 195 K HN 0.058 nan 8.250 nan 0.000 0.443 196 K N 0.032 120.470 120.400 0.064 0.000 2.032 196 K HA -0.166 4.155 4.320 0.000 0.000 0.209 196 K C 2.010 178.635 176.600 0.042 0.000 1.048 196 K CA 1.403 57.718 56.287 0.047 0.000 0.927 196 K CB -0.273 32.254 32.500 0.045 0.000 0.712 196 K HN 0.262 nan 8.250 nan 0.000 0.441 197 A N 1.573 124.423 122.820 0.049 0.000 1.892 197 A HA -0.188 4.132 4.320 0.000 0.000 0.218 197 A C 2.056 179.667 177.584 0.045 0.000 1.188 197 A CA 1.590 53.657 52.037 0.051 0.000 0.631 197 A CB -0.484 18.551 19.000 0.059 0.000 0.822 197 A HN 0.264 nan 8.150 nan 0.000 0.447 198 R N 0.313 120.838 120.500 0.041 0.000 2.115 198 R HA -0.054 4.286 4.340 0.000 0.000 0.226 198 R C 2.557 178.864 176.300 0.012 0.000 1.100 198 R CA 1.498 57.615 56.100 0.028 0.000 0.980 198 R CB -1.594 28.721 30.300 0.026 0.000 0.875 198 R HN 0.737 nan 8.270 nan 0.000 0.445 199 S N 0.622 116.331 115.700 0.015 0.000 2.382 199 S HA -0.073 4.397 4.470 0.000 0.000 0.228 199 S C 2.091 176.686 174.600 -0.008 0.000 1.027 199 S CA 0.901 59.104 58.200 0.005 0.000 0.991 199 S CB -0.312 62.896 63.200 0.014 0.000 0.823 199 S HN 0.244 nan 8.310 nan 0.000 0.469 200 I N 1.245 121.815 120.570 -0.001 0.000 2.193 200 I HA -0.085 4.086 4.170 0.000 0.000 0.240 200 I C 2.419 178.509 176.117 -0.045 0.000 1.084 200 I CA 1.088 62.380 61.300 -0.014 0.000 1.365 200 I CB -0.434 37.570 38.000 0.007 0.000 1.064 200 I HN 0.260 nan 8.210 nan 0.000 0.410 201 L N 0.455 121.659 121.223 -0.032 0.000 2.131 201 L HA -0.177 4.164 4.340 0.000 0.000 0.210 201 L C 2.529 179.342 176.870 -0.095 0.000 1.092 201 L CA 1.782 56.576 54.840 -0.076 0.000 0.759 201 L CB -1.058 40.998 42.059 -0.004 0.000 0.903 201 L HN 0.432 nan 8.230 nan 0.000 0.435 202 T N -3.659 110.860 114.554 -0.058 0.000 3.148 202 T HA 0.249 4.599 4.350 0.000 0.000 0.253 202 T C 1.589 176.242 174.700 -0.079 0.000 1.134 202 T CA 0.455 62.519 62.100 -0.060 0.000 1.051 202 T CB 0.293 69.139 68.868 -0.037 0.000 0.959 202 T HN 0.522 nan 8.240 nan 0.000 0.525 203 G N 2.221 110.965 108.800 -0.092 0.000 3.548 203 G HA2 -0.333 3.627 3.960 0.000 0.000 0.224 203 G HA3 -0.333 3.627 3.960 0.000 0.000 0.224 203 G C 0.156 174.987 174.900 -0.116 0.000 1.351 203 G CA 0.307 45.341 45.100 -0.110 0.000 0.905 203 G HN 0.692 nan 8.290 nan 0.000 0.561 204 K N 1.237 121.571 120.400 -0.109 0.000 2.295 204 K HA 0.499 4.819 4.320 0.000 0.000 0.270 204 K C 1.064 177.628 176.600 -0.059 0.000 1.011 204 K CA 0.652 56.869 56.287 -0.117 0.000 0.953 204 K CB 1.187 33.634 32.500 -0.088 0.000 0.956 204 K HN 1.697 nan 8.250 nan 0.000 0.477 205 A N 1.105 123.908 122.820 -0.028 0.000 3.447 205 A HA -0.164 4.157 4.320 0.000 0.000 0.209 205 A C 1.307 178.928 177.584 0.062 0.000 0.759 205 A CA 0.835 52.890 52.037 0.030 0.000 2.053 205 A CB -1.722 17.286 19.000 0.013 0.000 0.714 205 A HN 0.565 nan 8.150 nan 0.000 0.635 206 S N -1.784 113.936 115.700 0.035 0.000 2.526 206 S HA 0.321 4.791 4.470 0.000 0.000 0.220 206 S C 0.626 175.291 174.600 0.108 0.000 1.017 206 S CA 0.672 58.906 58.200 0.056 0.000 0.930 206 S CB 0.050 63.263 63.200 0.021 0.000 0.856 206 S HN 0.876 nan 8.310 nan 0.000 0.497 207 H N 1.337 120.399 119.070 -0.012 0.000 2.845 207 H HA -0.143 4.413 4.556 0.000 0.000 0.296 207 H C -0.723 174.599 175.328 -0.010 0.000 1.116 207 H CA 1.365 57.406 56.048 -0.012 0.000 1.162 207 H CB -1.409 28.348 29.762 -0.009 0.000 1.338 207 H HN 0.208 nan 8.280 nan 0.000 0.370 208 T N -0.313 114.274 114.554 0.054 0.000 3.176 208 T HA 0.593 4.943 4.350 0.000 0.000 0.337 208 T C 0.019 174.724 174.700 0.008 0.000 0.957 208 T CA -0.105 62.016 62.100 0.035 0.000 1.092 208 T CB 0.855 69.744 68.868 0.035 0.000 1.018 208 T HN 0.517 nan 8.240 nan 0.000 0.473 209 A N 4.479 127.297 122.820 -0.004 0.000 2.498 209 A HA 0.589 4.909 4.320 0.000 0.000 0.239 209 A C -1.986 175.608 177.584 0.016 0.000 1.068 209 A CA -0.910 51.115 52.037 -0.020 0.000 0.766 209 A CB -0.394 18.585 19.000 -0.036 0.000 1.003 209 A HN 0.481 nan 8.150 nan 0.000 0.497 210 P HA 0.168 nan 4.420 nan 0.000 0.269 210 P C -0.468 176.903 177.300 0.119 0.000 1.215 210 P CA -0.195 62.943 63.100 0.064 0.000 0.780 210 P CB 0.204 31.950 31.700 0.076 0.000 0.898 211 F N 2.952 122.901 119.950 -0.003 0.000 2.506 211 F HA 0.146 4.674 4.527 0.000 0.000 0.371 211 F C -0.197 175.649 175.800 0.077 0.000 1.078 211 F CA -0.283 57.726 58.000 0.015 0.000 1.195 211 F CB 0.289 39.275 39.000 -0.024 0.000 1.099 211 F HN -0.031 nan 8.300 nan 0.000 0.548 212 V N 8.728 128.350 119.914 -0.487 0.000 2.389 212 V HA 0.155 4.275 4.120 0.000 0.000 0.264 212 V C 0.375 176.228 176.094 -0.401 0.000 1.049 212 V CA -0.402 61.747 62.300 -0.251 0.000 0.932 212 V CB 0.456 32.221 31.823 -0.096 0.000 1.011 212 V HN 0.515 nan 8.190 nan 0.000 0.475 213 I N 6.353 126.819 120.570 -0.174 0.000 2.297 213 I HA 0.335 4.505 4.170 0.000 0.000 0.291 213 I C 0.772 176.760 176.117 -0.214 0.000 1.033 213 I CA -0.080 61.106 61.300 -0.190 0.000 1.253 213 I CB 0.450 38.423 38.000 -0.044 0.000 1.396 213 I HN 0.932 nan 8.210 nan 0.000 0.476 214 H N 2.227 121.048 119.070 -0.414 0.000 3.540 214 H HA 0.371 4.927 4.556 0.000 0.000 0.259 214 H C -0.862 174.255 175.328 -0.351 0.000 1.197 214 H CA -0.618 55.251 56.048 -0.299 0.000 1.136 214 H CB 0.373 30.073 29.762 -0.103 0.000 1.605 214 H HN 0.547 nan 8.280 nan 0.000 0.657 215 D N -0.812 118.967 120.400 -1.036 0.000 2.713 215 D HA 0.100 4.740 4.640 0.000 0.000 0.306 215 D C 0.703 176.748 176.300 -0.425 0.000 1.299 215 D CA -0.741 52.922 54.000 -0.561 0.000 0.823 215 D CB 0.172 40.764 40.800 -0.347 0.000 1.353 215 D HN 0.029 nan 8.370 nan 0.000 0.447 216 I N -0.228 120.345 120.570 0.004 0.000 2.163 216 I HA -0.222 3.948 4.170 0.000 0.000 0.243 216 I C 2.294 178.455 176.117 0.074 0.000 1.085 216 I CA 1.328 62.696 61.300 0.114 0.000 1.347 216 I CB -0.188 37.890 38.000 0.129 0.000 1.044 216 I HN 0.503 nan 8.210 nan 0.000 0.408 217 E N 0.904 121.113 120.200 0.014 0.000 2.058 217 E HA -0.237 4.113 4.350 0.000 0.000 0.194 217 E C 2.249 178.955 176.600 0.177 0.000 0.997 217 E CA 2.429 58.883 56.400 0.090 0.000 0.801 217 E CB -0.102 29.622 29.700 0.039 0.000 0.746 217 E HN 0.593 nan 8.360 nan 0.000 0.450 218 T N -0.197 114.363 114.554 0.010 0.000 2.867 218 T HA -0.148 4.202 4.350 0.000 0.000 0.268 218 T C 2.056 176.900 174.700 0.239 0.000 1.057 218 T CA 1.079 63.250 62.100 0.118 0.000 1.136 218 T CB -0.369 68.405 68.868 -0.157 0.000 0.874 218 T HN 0.108 nan 8.240 nan 0.000 0.466 219 L N -0.248 121.026 121.223 0.085 0.000 2.046 219 L HA 0.141 4.481 4.340 0.000 0.000 0.208 219 L C 2.264 179.319 176.870 0.309 0.000 1.077 219 L CA 1.488 56.454 54.840 0.210 0.000 0.747 219 L CB -1.047 41.122 42.059 0.184 0.000 0.896 219 L HN 0.467 nan 8.230 nan 0.000 0.432 220 W N 0.270 121.631 121.300 0.102 0.000 2.379 220 W HA -0.179 4.481 4.660 -0.000 0.000 0.307 220 W C 2.450 179.020 176.519 0.085 0.000 1.200 220 W CA 1.647 59.029 57.345 0.062 0.000 1.297 220 W CB -0.219 29.249 29.460 0.014 0.000 1.140 220 W HN 0.203 nan 8.180 nan 0.000 0.507 221 Q N 0.217 120.118 119.800 0.169 0.000 2.197 221 Q HA -0.208 4.132 4.340 0.000 0.000 0.207 221 Q C 2.260 178.123 176.000 -0.229 0.000 0.984 221 Q CA 2.030 57.785 55.803 -0.080 0.000 0.869 221 Q CB -1.208 27.657 28.738 0.212 0.000 0.906 221 Q HN 0.484 nan 8.270 nan 0.000 0.426 222 A N 1.071 123.924 122.820 0.055 0.000 1.930 222 A HA -0.121 4.200 4.320 0.000 0.000 0.215 222 A C 1.926 179.600 177.584 0.150 0.000 1.176 222 A CA 0.870 52.952 52.037 0.074 0.000 0.632 222 A CB -0.101 19.169 19.000 0.450 0.000 0.819 222 A HN 0.174 nan 8.150 nan 0.000 0.445 223 E N 0.184 120.475 120.200 0.152 0.000 2.204 223 E HA -0.118 4.232 4.350 0.000 0.000 0.194 223 E C 1.127 177.635 176.600 -0.154 0.000 0.989 223 E CA 0.613 57.059 56.400 0.077 0.000 0.824 223 E CB -0.159 29.526 29.700 -0.025 0.000 0.756 223 E HN 0.320 nan 8.360 nan 0.000 0.477 224 K N 0.043 120.199 120.400 -0.407 0.000 2.589 224 K HA 0.018 4.339 4.320 0.000 0.000 0.204 224 K C 0.849 177.260 176.600 -0.315 0.000 1.029 224 K CA 0.476 56.446 56.287 -0.528 0.000 1.177 224 K CB 0.036 31.937 32.500 -0.999 0.000 0.902 224 K HN 0.271 nan 8.250 nan 0.000 0.501 225 G N 0.355 109.036 108.800 -0.198 0.000 2.376 225 G HA2 -0.260 3.700 3.960 0.000 0.000 0.208 225 G HA3 -0.260 3.700 3.960 0.000 0.000 0.208 225 G C 0.960 175.742 174.900 -0.196 0.000 1.032 225 G CA 0.091 45.102 45.100 -0.149 0.000 0.641 225 G HN 0.294 nan 8.290 nan 0.000 0.503 226 L N 0.149 121.177 121.223 -0.324 0.000 2.270 226 L HA -0.099 4.241 4.340 0.000 0.000 0.217 226 L C 2.380 179.022 176.870 -0.379 0.000 1.107 226 L CA 2.154 56.718 54.840 -0.460 0.000 0.772 226 L CB -0.253 41.246 42.059 -0.935 0.000 0.902 226 L HN 0.394 nan 8.230 nan 0.000 0.439 227 V N -4.075 115.670 119.914 -0.280 0.000 3.177 227 V HA 0.100 4.220 4.120 0.000 0.000 0.220 227 V C 0.570 176.474 176.094 -0.316 0.000 1.395 227 V CA -0.148 61.964 62.300 -0.312 0.000 1.317 227 V CB 0.727 32.312 31.823 -0.398 0.000 1.148 227 V HN 0.198 nan 8.190 nan 0.000 0.499 233 N N 0.149 118.831 118.700 -0.029 0.000 2.528 233 N HA 0.276 5.016 4.740 0.000 0.000 0.266 233 N C 0.547 176.044 175.510 -0.021 0.000 1.528 233 N CA 0.704 53.741 53.050 -0.021 0.000 0.959 233 N CB 1.007 39.462 38.487 -0.053 0.000 1.430 233 N HN 1.837 nan 8.380 nan 0.000 0.511 234 G N 1.633 110.424 108.800 -0.015 0.000 2.198 234 G HA2 -0.247 3.713 3.960 0.000 0.000 0.257 234 G HA3 -0.247 3.713 3.960 0.000 0.000 0.257 234 G C 0.001 174.870 174.900 -0.052 0.000 1.042 234 G CA 0.395 45.481 45.100 -0.022 0.000 0.791 234 G HN 0.347 nan 8.290 nan 0.000 0.502 235 L N -0.264 120.924 121.223 -0.058 0.000 2.466 235 L HA 0.421 4.761 4.340 0.000 0.000 0.257 235 L C -1.135 175.631 176.870 -0.173 0.000 1.189 235 L CA -1.963 52.805 54.840 -0.119 0.000 0.813 235 L CB 0.161 42.202 42.059 -0.030 0.000 1.118 235 L HN -0.017 nan 8.230 nan 0.000 0.471 236 P HA 0.214 nan 4.420 nan 0.000 0.274 236 P C -2.493 174.745 177.300 -0.102 0.000 1.256 236 P CA -1.090 61.804 63.100 -0.343 0.000 0.795 236 P CB -0.321 30.974 31.700 -0.676 0.000 1.038 237 P HA -0.074 nan 4.420 nan 0.000 0.264 237 P C -0.531 176.917 177.300 0.246 0.000 1.179 237 P CA 0.318 63.491 63.100 0.121 0.000 0.763 237 P CB -0.015 31.741 31.700 0.093 0.000 0.806 238 Y N 3.482 123.869 120.300 0.146 0.000 2.683 238 Y HA -0.072 4.478 4.550 0.001 0.000 0.340 238 Y C 1.424 177.403 175.900 0.132 0.000 1.245 238 Y CA 1.047 59.247 58.100 0.166 0.000 1.485 238 Y CB 0.585 39.100 38.460 0.092 0.000 1.328 238 Y HN 0.307 nan 8.280 nan 0.000 0.603 239 K N 2.557 122.617 120.400 -0.566 0.000 2.567 239 K HA 0.147 4.468 4.320 0.000 0.000 0.199 239 K C -0.850 175.391 176.600 -0.598 0.000 1.412 239 K CA 0.829 56.886 56.287 -0.385 0.000 1.020 239 K CB 0.681 33.038 32.500 -0.238 0.000 1.487 239 K HN 0.897 nan 8.250 nan 0.000 0.531 240 E N -0.668 118.906 120.200 -1.043 0.000 2.369 240 E HA 0.095 4.445 4.350 0.000 0.000 0.279 240 E C 0.186 176.541 176.600 -0.408 0.000 1.179 240 E CA -0.597 55.469 56.400 -0.557 0.000 0.919 240 E CB -0.097 29.452 29.700 -0.252 0.000 1.253 240 E HN -0.274 nan 8.360 nan 0.000 0.421 241 I N 0.791 121.325 120.570 -0.060 0.000 2.118 241 I HA -0.255 3.915 4.170 0.000 0.000 0.241 241 I C 2.195 178.281 176.117 -0.052 0.000 1.070 241 I CA 2.034 63.378 61.300 0.073 0.000 1.327 241 I CB -1.788 36.300 38.000 0.146 0.000 1.034 241 I HN 0.635 nan 8.210 nan 0.000 0.405 242 S N 0.492 116.083 115.700 -0.183 0.000 2.370 242 S HA -0.122 4.348 4.470 0.000 0.000 0.226 242 S C 2.234 176.448 174.600 -0.644 0.000 1.033 242 S CA 1.333 59.342 58.200 -0.318 0.000 1.011 242 S CB -0.380 62.675 63.200 -0.242 0.000 0.852 242 S HN 0.294 nan 8.310 nan 0.000 0.457 243 V N 1.214 120.650 119.914 -0.797 0.000 2.358 243 V HA -0.179 3.941 4.120 0.000 0.000 0.246 243 V C 2.210 177.887 176.094 -0.695 0.000 1.047 243 V CA 2.153 63.864 62.300 -0.981 0.000 1.035 243 V CB -0.859 30.427 31.823 -0.895 0.000 0.658 243 V HN 0.547 nan 8.190 nan 0.000 0.452 244 H N 0.267 119.063 119.070 -0.456 0.000 2.352 244 H HA -0.164 4.392 4.556 0.000 0.000 0.299 244 H C 2.052 177.345 175.328 -0.058 0.000 1.097 244 H CA 2.342 58.305 56.048 -0.142 0.000 1.311 244 H CB -0.258 29.548 29.762 0.074 0.000 1.377 244 H HN 0.172 nan 8.280 nan 0.000 0.504 245 V N 0.288 120.138 119.914 -0.107 0.000 2.358 245 V HA -0.215 3.906 4.120 0.000 0.000 0.246 245 V C 2.294 178.338 176.094 -0.082 0.000 1.047 245 V CA 1.822 64.080 62.300 -0.070 0.000 1.035 245 V CB -0.936 30.924 31.823 0.062 0.000 0.658 245 V HN 0.456 nan 8.190 nan 0.000 0.452 246 F N 0.372 120.164 119.950 -0.262 0.000 2.063 246 F HA -0.299 4.228 4.527 0.000 0.000 0.298 246 F C 2.330 178.102 175.800 -0.046 0.000 1.109 246 F CA 2.045 59.942 58.000 -0.171 0.000 1.212 246 F CB -0.517 38.275 39.000 -0.348 0.000 0.973 246 F HN 0.180 nan 8.300 nan 0.000 0.480 247 Y N 0.718 120.986 120.300 -0.052 0.000 2.165 247 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 247 Y C 2.643 178.383 175.900 -0.265 0.000 1.155 247 Y CA 1.347 59.358 58.100 -0.149 0.000 1.164 247 Y CB -1.119 37.293 38.460 -0.081 0.000 0.978 247 Y HN 0.037 nan 8.280 nan 0.000 0.513 248 R N -0.657 119.733 120.500 -0.183 0.000 2.073 248 R HA -0.157 4.184 4.340 0.000 0.000 0.234 248 R C 2.395 178.629 176.300 -0.109 0.000 1.134 248 R CA 1.439 57.401 56.100 -0.231 0.000 0.952 248 R CB -1.430 28.674 30.300 -0.326 0.000 0.850 248 R HN 0.365 nan 8.270 nan 0.000 0.433 249 C N 0.485 119.719 119.300 -0.111 0.000 2.432 249 C HA -0.100 4.360 4.460 0.000 0.000 0.277 249 C C 2.799 177.709 174.990 -0.133 0.000 1.249 249 C CA 0.756 59.725 59.018 -0.081 0.000 1.725 249 C CB -0.924 26.781 27.740 -0.058 0.000 2.028 249 C HN 0.558 nan 8.230 nan 0.000 0.477 250 Q N -0.235 119.400 119.800 -0.275 0.000 2.077 250 Q HA -0.299 4.042 4.340 0.000 0.000 0.206 250 Q C 2.352 178.276 176.000 -0.127 0.000 0.989 250 Q CA 2.399 58.060 55.803 -0.236 0.000 0.853 250 Q CB -0.464 28.078 28.738 -0.328 0.000 0.907 250 Q HN 0.745 nan 8.270 nan 0.000 0.418 251 C N 0.100 119.343 119.300 -0.095 0.000 2.429 251 C HA -0.112 4.348 4.460 0.000 0.000 0.277 251 C C 2.679 177.631 174.990 -0.064 0.000 1.262 251 C CA 1.643 60.618 59.018 -0.071 0.000 1.733 251 C CB -1.148 26.559 27.740 -0.055 0.000 2.010 251 C HN 0.676 nan 8.230 nan 0.000 0.483 252 T N 0.187 114.718 114.554 -0.039 0.000 2.777 252 T HA -0.128 4.223 4.350 0.000 0.000 0.266 252 T C 1.757 176.423 174.700 -0.056 0.000 1.040 252 T CA 2.212 64.303 62.100 -0.015 0.000 1.141 252 T CB -0.607 68.276 68.868 0.026 0.000 0.868 252 T HN 0.658 nan 8.240 nan 0.000 0.444 253 T N 2.007 116.515 114.554 -0.077 0.000 2.635 253 T HA -0.130 4.220 4.350 0.000 0.000 0.267 253 T C 2.140 176.738 174.700 -0.171 0.000 1.040 253 T CA 1.270 63.300 62.100 -0.116 0.000 1.156 253 T CB -0.694 68.126 68.868 -0.080 0.000 0.863 253 T HN 0.137 nan 8.240 nan 0.000 0.430 254 V N 1.384 121.178 119.914 -0.200 0.000 2.332 254 V HA -0.172 3.948 4.120 0.000 0.000 0.248 254 V C 2.589 178.580 176.094 -0.172 0.000 1.055 254 V CA 2.123 64.263 62.300 -0.267 0.000 1.038 254 V CB -0.614 30.941 31.823 -0.448 0.000 0.651 254 V HN 0.476 nan 8.190 nan 0.000 0.450 255 E N 0.313 120.445 120.200 -0.114 0.000 2.150 255 E HA -0.174 4.176 4.350 0.000 0.000 0.193 255 E C 2.047 178.615 176.600 -0.053 0.000 0.985 255 E CA 1.902 58.263 56.400 -0.066 0.000 0.814 255 E CB -0.376 29.306 29.700 -0.030 0.000 0.752 255 E HN 0.598 nan 8.360 nan 0.000 0.466 256 T N -0.391 114.124 114.554 -0.065 0.000 2.942 256 T HA -0.038 4.313 4.350 0.000 0.000 0.265 256 T C 1.827 176.493 174.700 -0.058 0.000 1.062 256 T CA 0.955 63.029 62.100 -0.043 0.000 1.139 256 T CB -0.149 68.670 68.868 -0.081 0.000 0.883 256 T HN 0.009 nan 8.240 nan 0.000 0.468 257 V N 1.596 121.435 119.914 -0.125 0.000 2.343 257 V HA -0.173 3.947 4.120 0.000 0.000 0.247 257 V C 2.654 178.699 176.094 -0.081 0.000 1.051 257 V CA 1.653 63.870 62.300 -0.137 0.000 1.036 257 V CB -0.564 31.144 31.823 -0.191 0.000 0.654 257 V HN 0.362 nan 8.190 nan 0.000 0.451 258 R N -0.100 120.355 120.500 -0.075 0.000 2.075 258 R HA -0.169 4.171 4.340 0.000 0.000 0.232 258 R C 2.322 178.586 176.300 -0.060 0.000 1.126 258 R CA 1.808 57.873 56.100 -0.059 0.000 0.963 258 R CB -0.144 30.123 30.300 -0.055 0.000 0.858 258 R HN 0.631 nan 8.270 nan 0.000 0.435 259 E N 0.355 120.527 120.200 -0.046 0.000 2.077 259 E HA -0.194 4.156 4.350 0.000 0.000 0.193 259 E C 2.123 178.651 176.600 -0.120 0.000 0.989 259 E CA 1.159 57.498 56.400 -0.102 0.000 0.800 259 E CB -0.077 29.621 29.700 -0.004 0.000 0.746 259 E HN 0.336 nan 8.360 nan 0.000 0.452 260 L N 0.752 122.019 121.223 0.075 0.000 2.046 260 L HA -0.179 4.162 4.340 0.000 0.000 0.208 260 L C 2.581 179.464 176.870 0.021 0.000 1.077 260 L CA 1.228 56.162 54.840 0.156 0.000 0.747 260 L CB -0.512 41.615 42.059 0.115 0.000 0.896 260 L HN 0.162 nan 8.230 nan 0.000 0.432 261 T N -0.971 113.556 114.554 -0.045 0.000 2.720 261 T HA -0.175 4.175 4.350 0.000 0.000 0.268 261 T C 1.765 176.393 174.700 -0.119 0.000 1.037 261 T CA 1.282 63.334 62.100 -0.081 0.000 1.144 261 T CB -0.127 68.717 68.868 -0.039 0.000 0.864 261 T HN 0.280 nan 8.240 nan 0.000 0.444 262 E N 0.506 120.639 120.200 -0.113 0.000 2.107 262 E HA 0.000 4.350 4.350 0.000 0.000 0.191 262 E C 1.843 178.343 176.600 -0.166 0.000 0.982 262 E CA 0.507 56.828 56.400 -0.133 0.000 0.809 262 E CB -0.497 29.118 29.700 -0.142 0.000 0.756 262 E HN 0.537 nan 8.360 nan 0.000 0.459 263 F N 1.968 121.699 119.950 -0.366 0.000 2.075 263 F HA -0.169 4.358 4.527 0.000 0.000 0.297 263 F C 2.239 177.872 175.800 -0.278 0.000 1.113 263 F CA 1.652 59.432 58.000 -0.366 0.000 1.218 263 F CB -0.623 38.121 39.000 -0.426 0.000 0.984 263 F HN -0.013 nan 8.300 nan 0.000 0.472 264 A N 0.319 122.792 122.820 -0.577 0.000 1.917 264 A HA -0.263 4.057 4.320 0.000 0.000 0.219 264 A C 2.267 179.378 177.584 -0.788 0.000 1.182 264 A CA 2.157 53.603 52.037 -0.986 0.000 0.633 264 A CB -0.879 17.271 19.000 -1.418 0.000 0.819 264 A HN 0.504 nan 8.150 nan 0.000 0.448 265 K N -0.007 120.135 120.400 -0.431 0.000 2.209 265 K HA -0.035 4.285 4.320 0.000 0.000 0.204 265 K C 1.714 178.279 176.600 -0.059 0.000 1.048 265 K CA 1.293 57.543 56.287 -0.062 0.000 0.940 265 K CB -0.091 32.407 32.500 -0.003 0.000 0.729 265 K HN 0.405 nan 8.250 nan 0.000 0.451 266 S N 0.592 116.191 115.700 -0.168 0.000 2.660 266 S HA 0.107 4.577 4.470 0.000 0.000 0.223 266 S C 0.380 174.941 174.600 -0.065 0.000 0.963 266 S CA 0.312 58.438 58.200 -0.122 0.000 0.932 266 S CB -0.081 63.013 63.200 -0.175 0.000 0.775 266 S HN 0.159 nan 8.310 nan 0.000 0.531 267 I N 2.393 122.896 120.570 -0.111 0.000 2.306 267 I HA 0.218 4.388 4.170 0.000 0.000 0.288 267 I C -1.860 174.306 176.117 0.082 0.000 1.036 267 I CA -2.423 58.870 61.300 -0.011 0.000 1.221 267 I CB 1.844 39.743 38.000 -0.168 0.000 1.385 267 I HN -0.080 nan 8.210 nan 0.000 0.472 268 P HA -0.213 nan 4.420 nan 0.000 0.215 268 P C 1.604 178.934 177.300 0.049 0.000 1.157 268 P CA 1.519 64.638 63.100 0.033 0.000 0.874 268 P CB 0.098 31.770 31.700 -0.046 0.000 0.790 269 S N -0.691 115.052 115.700 0.070 0.000 2.359 269 S HA -0.266 4.204 4.470 0.000 0.000 0.223 269 S C 1.907 176.551 174.600 0.072 0.000 1.039 269 S CA 1.362 59.604 58.200 0.070 0.000 1.042 269 S CB -2.025 61.246 63.200 0.118 0.000 0.915 269 S HN 0.088 nan 8.310 nan 0.000 0.439 270 F N 2.604 122.544 119.950 -0.018 0.000 2.091 270 F HA -0.145 4.383 4.527 0.001 0.000 0.299 270 F C 2.536 178.310 175.800 -0.044 0.000 1.103 270 F CA 1.704 59.686 58.000 -0.030 0.000 1.228 270 F CB -0.737 38.232 39.000 -0.051 0.000 0.984 270 F HN 0.194 nan 8.300 nan 0.000 0.477 271 S N -0.697 115.100 115.700 0.162 0.000 2.474 271 S HA -0.142 4.328 4.470 0.000 0.000 0.235 271 S C 2.134 176.672 174.600 -0.104 0.000 0.997 271 S CA 1.018 59.248 58.200 0.051 0.000 0.949 271 S CB -0.560 62.693 63.200 0.089 0.000 0.766 271 S HN 0.635 nan 8.310 nan 0.000 0.517 272 S N 0.745 116.367 115.700 -0.129 0.000 2.470 272 S HA 0.168 4.638 4.470 0.000 0.000 0.225 272 S C 0.627 175.037 174.600 -0.317 0.000 1.006 272 S CA -0.112 57.971 58.200 -0.195 0.000 0.934 272 S CB -0.484 62.633 63.200 -0.139 0.000 0.778 272 S HN 0.346 nan 8.310 nan 0.000 0.517 273 L N 1.460 122.494 121.223 -0.315 0.000 2.483 273 L HA 0.282 4.622 4.340 0.000 0.000 0.275 273 L C 0.247 176.917 176.870 -0.333 0.000 1.220 273 L CA -0.607 54.039 54.840 -0.323 0.000 0.833 273 L CB -0.001 41.842 42.059 -0.360 0.000 1.102 273 L HN 0.181 nan 8.230 nan 0.000 0.490 274 F N 1.014 120.887 119.950 -0.128 0.000 2.506 274 F HA -0.016 4.512 4.527 0.000 0.000 0.351 274 F C 1.201 176.933 175.800 -0.114 0.000 1.136 274 F CA -0.351 57.592 58.000 -0.096 0.000 1.298 274 F CB 0.450 39.413 39.000 -0.062 0.000 1.145 274 F HN 0.319 nan 8.300 nan 0.000 0.593 275 L N 2.682 123.988 121.223 0.140 0.000 2.189 275 L HA -0.293 4.048 4.340 0.000 0.000 0.214 275 L C 2.302 179.199 176.870 0.045 0.000 1.097 275 L CA 1.520 56.392 54.840 0.053 0.000 0.764 275 L CB -0.953 41.147 42.059 0.068 0.000 0.900 275 L HN 0.674 nan 8.230 nan 0.000 0.436 276 N N -1.750 116.991 118.700 0.067 0.000 2.270 276 N HA -0.167 4.573 4.740 0.000 0.000 0.181 276 N C 1.312 176.846 175.510 0.040 0.000 1.016 276 N CA 1.291 54.367 53.050 0.045 0.000 0.870 276 N CB -0.502 38.002 38.487 0.028 0.000 0.979 276 N HN 0.266 nan 8.380 nan 0.000 0.431 277 D N 1.068 121.485 120.400 0.029 0.000 2.149 277 D HA -0.072 4.568 4.640 0.000 0.000 0.201 277 D C 2.076 178.342 176.300 -0.056 0.000 0.972 277 D CA 0.749 54.746 54.000 -0.005 0.000 0.835 277 D CB -0.142 40.644 40.800 -0.022 0.000 0.966 277 D HN 0.411 nan 8.370 nan 0.000 0.476 278 Q N 0.119 119.823 119.800 -0.160 0.000 2.061 278 Q HA -0.125 4.215 4.340 0.000 0.000 0.204 278 Q C 2.323 178.402 176.000 0.131 0.000 0.984 278 Q CA 1.087 56.783 55.803 -0.178 0.000 0.846 278 Q CB -0.046 28.564 28.738 -0.213 0.000 0.902 278 Q HN 0.167 nan 8.270 nan 0.000 0.421 279 V N 0.383 120.349 119.914 0.087 0.000 2.343 279 V HA -0.253 3.868 4.120 0.000 0.000 0.247 279 V C 2.198 178.354 176.094 0.103 0.000 1.051 279 V CA 2.113 64.469 62.300 0.092 0.000 1.036 279 V CB -0.789 31.068 31.823 0.058 0.000 0.654 279 V HN 0.436 nan 8.190 nan 0.000 0.451 280 T N 0.463 115.088 114.554 0.118 0.000 2.708 280 T HA -0.131 4.220 4.350 0.000 0.000 0.266 280 T C 1.879 176.733 174.700 0.257 0.000 1.037 280 T CA 1.577 63.794 62.100 0.195 0.000 1.146 280 T CB -0.284 68.687 68.868 0.172 0.000 0.865 280 T HN 0.297 nan 8.240 nan 0.000 0.435 281 L N 0.310 121.656 121.223 0.205 0.000 2.046 281 L HA -0.047 4.294 4.340 0.000 0.000 0.208 281 L C 2.512 179.508 176.870 0.208 0.000 1.077 281 L CA 1.168 56.145 54.840 0.230 0.000 0.747 281 L CB -0.607 41.620 42.059 0.281 0.000 0.896 281 L HN 0.255 nan 8.230 nan 0.000 0.432 282 L N -0.224 121.115 121.223 0.194 0.000 2.056 282 L HA -0.230 4.111 4.340 0.000 0.000 0.207 282 L C 2.750 179.631 176.870 0.018 0.000 1.078 282 L CA 1.254 56.151 54.840 0.096 0.000 0.749 282 L CB -0.540 41.574 42.059 0.091 0.000 0.901 282 L HN 0.267 nan 8.230 nan 0.000 0.433 283 K N -0.108 120.291 120.400 -0.002 0.000 2.044 283 K HA -0.242 4.078 4.320 0.000 0.000 0.210 283 K C 1.931 178.409 176.600 -0.203 0.000 1.049 283 K CA 1.998 58.194 56.287 -0.152 0.000 0.927 283 K CB -0.154 32.202 32.500 -0.240 0.000 0.713 283 K HN 0.233 nan 8.250 nan 0.000 0.443 284 Y N -1.335 118.979 120.300 0.024 0.000 2.478 284 Y HA 0.163 4.713 4.550 0.000 0.000 0.261 284 Y C 2.050 177.952 175.900 0.004 0.000 1.127 284 Y CA 0.609 58.723 58.100 0.024 0.000 1.288 284 Y CB 0.764 39.241 38.460 0.029 0.000 1.084 284 Y HN 0.191 nan 8.280 nan 0.000 0.530 285 G N -0.893 107.971 108.800 0.108 0.000 2.784 285 G HA2 -0.017 3.944 3.960 0.000 0.000 0.208 285 G HA3 -0.017 3.944 3.960 0.000 0.000 0.208 285 G C 1.554 176.414 174.900 -0.065 0.000 1.120 285 G CA 0.714 45.833 45.100 0.031 0.000 0.774 285 G HN 0.250 nan 8.290 nan 0.000 0.528 286 V N -1.285 118.565 119.914 -0.107 0.000 2.358 286 V HA -0.131 3.989 4.120 0.000 0.000 0.246 286 V C 2.236 178.099 176.094 -0.384 0.000 1.047 286 V CA 2.205 64.373 62.300 -0.220 0.000 1.035 286 V CB -1.206 30.466 31.823 -0.251 0.000 0.658 286 V HN 0.340 nan 8.190 nan 0.000 0.452 287 H N 0.805 119.638 119.070 -0.396 0.000 2.353 287 H HA -0.048 4.509 4.556 0.000 0.000 0.300 287 H C 2.439 177.168 175.328 -0.998 0.000 1.090 287 H CA 2.147 57.731 56.048 -0.774 0.000 1.327 287 H CB -0.062 29.314 29.762 -0.644 0.000 1.383 287 H HN 0.549 nan 8.280 nan 0.000 0.508 288 E N 0.287 120.242 120.200 -0.407 0.000 2.038 288 E HA -0.233 4.118 4.350 0.000 0.000 0.195 288 E C 2.484 178.906 176.600 -0.296 0.000 1.000 288 E CA 0.906 57.124 56.400 -0.304 0.000 0.803 288 E CB -0.171 29.439 29.700 -0.149 0.000 0.750 288 E HN 0.517 nan 8.360 nan 0.000 0.448 289 A N 1.159 123.833 122.820 -0.243 0.000 1.908 289 A HA -0.199 4.122 4.320 0.000 0.000 0.218 289 A C 2.205 179.658 177.584 -0.218 0.000 1.181 289 A CA 1.270 53.199 52.037 -0.180 0.000 0.627 289 A CB -0.673 18.252 19.000 -0.125 0.000 0.818 289 A HN 0.159 nan 8.150 nan 0.000 0.445 290 I N -1.375 118.996 120.570 -0.331 0.000 2.226 290 I HA -0.244 3.926 4.170 0.000 0.000 0.245 290 I C 2.143 178.186 176.117 -0.123 0.000 1.100 290 I CA 1.220 62.348 61.300 -0.286 0.000 1.374 290 I CB -0.384 37.376 38.000 -0.400 0.000 1.057 290 I HN 0.280 nan 8.210 nan 0.000 0.413 291 F N 0.976 120.799 119.950 -0.212 0.000 2.216 291 F HA -0.127 4.400 4.527 0.000 0.000 0.300 291 F C 2.590 178.229 175.800 -0.268 0.000 1.085 291 F CA 0.796 58.632 58.000 -0.274 0.000 1.326 291 F CB -1.519 37.239 39.000 -0.403 0.000 1.027 291 F HN 0.024 nan 8.300 nan 0.000 0.497 292 A N -0.204 122.569 122.820 -0.078 0.000 1.898 292 A HA -0.150 4.170 4.320 0.000 0.000 0.216 292 A C 2.268 179.865 177.584 0.022 0.000 1.181 292 A CA 1.416 53.409 52.037 -0.073 0.000 0.620 292 A CB -0.685 18.369 19.000 0.090 0.000 0.819 292 A HN 0.316 nan 8.150 nan 0.000 0.442 293 M N -1.232 118.357 119.600 -0.018 0.000 2.319 293 M HA -0.015 4.465 4.480 0.000 0.000 0.265 293 M C 2.026 178.316 176.300 -0.016 0.000 1.068 293 M CA 0.735 56.008 55.300 -0.045 0.000 1.118 293 M CB -0.316 32.161 32.600 -0.206 0.000 1.395 293 M HN 0.400 nan 8.290 nan 0.000 0.435 294 L N 0.986 122.206 121.223 -0.005 0.000 2.081 294 L HA -0.159 4.181 4.340 0.000 0.000 0.212 294 L C 2.606 179.479 176.870 0.006 0.000 1.080 294 L CA 1.952 56.784 54.840 -0.014 0.000 0.754 294 L CB -0.719 41.327 42.059 -0.021 0.000 0.893 294 L HN 0.244 nan 8.230 nan 0.000 0.433 295 A N -1.814 121.057 122.820 0.085 0.000 1.940 295 A HA -0.231 4.089 4.320 0.000 0.000 0.219 295 A C 2.417 180.074 177.584 0.122 0.000 1.176 295 A CA 2.018 54.145 52.037 0.150 0.000 0.631 295 A CB -0.895 18.309 19.000 0.340 0.000 0.814 295 A HN 0.501 nan 8.150 nan 0.000 0.446 296 S N -0.319 115.448 115.700 0.112 0.000 2.400 296 S HA -0.144 4.326 4.470 0.000 0.000 0.232 296 S C 1.474 176.116 174.600 0.070 0.000 1.025 296 S CA 1.546 59.799 58.200 0.088 0.000 0.993 296 S CB -0.507 62.737 63.200 0.073 0.000 0.808 296 S HN 0.814 nan 8.310 nan 0.000 0.478 297 I N -1.576 119.026 120.570 0.053 0.000 3.914 297 I HA 0.421 4.591 4.170 0.000 0.000 0.333 297 I C -0.392 175.780 176.117 0.093 0.000 1.449 297 I CA -0.326 61.015 61.300 0.068 0.000 1.135 297 I CB 0.346 38.374 38.000 0.047 0.000 1.073 297 I HN -0.116 nan 8.210 nan 0.000 0.401 298 V N 2.631 122.596 119.914 0.083 0.000 2.769 298 V HA 0.507 4.627 4.120 0.000 0.000 0.312 298 V C -0.623 175.587 176.094 0.194 0.000 1.061 298 V CA -0.419 61.940 62.300 0.098 0.000 0.931 298 V CB 2.156 33.931 31.823 -0.081 0.000 1.010 298 V HN 0.682 nan 8.190 nan 0.000 0.433 299 N N 2.277 121.165 118.700 0.313 0.000 3.038 299 N HA 0.367 5.108 4.740 0.000 0.000 0.307 299 N C 0.477 176.192 175.510 0.342 0.000 1.441 299 N CA -0.685 52.529 53.050 0.275 0.000 0.772 299 N CB 0.738 39.360 38.487 0.226 0.000 1.651 299 N HN 0.516 nan 8.380 nan 0.000 0.593 300 K N -1.574 118.962 120.400 0.227 0.000 2.360 300 K HA -0.056 4.264 4.320 0.000 0.000 0.201 300 K C -0.359 176.304 176.600 0.104 0.000 1.046 300 K CA 1.410 57.801 56.287 0.172 0.000 0.945 300 K CB -0.151 32.407 32.500 0.096 0.000 0.750 300 K HN 0.416 nan 8.250 nan 0.000 0.464 301 D N 0.320 120.835 120.400 0.191 0.000 2.388 301 D HA 0.155 4.795 4.640 0.000 0.000 0.208 301 D C 0.839 177.226 176.300 0.145 0.000 1.035 301 D CA 0.912 55.010 54.000 0.163 0.000 0.875 301 D CB 1.145 42.095 40.800 0.250 0.000 0.984 301 D HN 0.448 nan 8.370 nan 0.000 0.508 302 G N 0.193 109.145 108.800 0.253 0.000 2.325 302 G HA2 0.438 4.399 3.960 0.000 0.000 0.295 302 G HA3 0.438 4.399 3.960 0.000 0.000 0.295 302 G C -2.022 172.869 174.900 -0.015 0.000 1.274 302 G CA -0.562 44.475 45.100 -0.106 0.000 0.857 302 G HN 0.156 nan 8.290 nan 0.000 0.499 303 L N -1.686 119.301 121.223 -0.394 0.000 2.424 303 L HA 0.884 5.224 4.340 0.000 0.000 0.258 303 L C -1.066 175.760 176.870 -0.074 0.000 0.995 303 L CA -1.266 53.517 54.840 -0.094 0.000 0.821 303 L CB 1.891 43.921 42.059 -0.048 0.000 1.383 303 L HN 0.549 nan 8.230 nan 0.000 0.410 304 L N 3.356 124.667 121.223 0.146 0.000 2.367 304 L HA 0.570 4.911 4.340 0.000 0.000 0.275 304 L C 0.221 177.144 176.870 0.088 0.000 1.129 304 L CA -0.414 54.529 54.840 0.173 0.000 0.839 304 L CB 1.346 43.501 42.059 0.160 0.000 1.133 304 L HN 0.646 nan 8.230 nan 0.000 0.453 305 V N 0.731 120.686 119.914 0.069 0.000 3.155 305 V HA 0.867 4.987 4.120 0.000 0.000 0.313 305 V C 0.375 176.435 176.094 -0.057 0.000 1.162 305 V CA -0.672 61.667 62.300 0.064 0.000 1.048 305 V CB 1.528 33.448 31.823 0.161 0.000 1.092 305 V HN 0.981 nan 8.190 nan 0.000 0.447 306 A N 1.843 124.636 122.820 -0.046 0.000 2.362 306 A HA -0.178 4.142 4.320 0.000 0.000 0.290 306 A C 0.911 178.421 177.584 -0.124 0.000 1.441 306 A CA 1.284 53.193 52.037 -0.214 0.000 0.743 306 A CB -2.536 15.945 19.000 -0.864 0.000 1.125 306 A HN 2.534 nan 8.150 nan 0.000 0.378 307 N N -1.954 116.732 118.700 -0.024 0.000 2.721 307 N HA -0.080 4.661 4.740 0.000 0.000 0.249 307 N C 1.683 177.183 175.510 -0.016 0.000 1.072 307 N CA 2.983 56.026 53.050 -0.013 0.000 0.710 307 N CB -1.198 37.279 38.487 -0.016 0.000 0.993 307 N HN 2.545 nan 8.380 nan 0.000 0.547 308 G N -2.484 106.313 108.800 -0.005 0.000 2.225 308 G HA2 -0.346 3.615 3.960 0.000 0.000 0.254 308 G HA3 -0.346 3.615 3.960 0.000 0.000 0.254 308 G C 0.883 175.783 174.900 -0.000 0.000 0.988 308 G CA 1.062 46.170 45.100 0.014 0.000 0.625 308 G HN 1.465 nan 8.290 nan 0.000 0.527 309 S N -0.080 115.588 115.700 -0.054 0.000 2.562 309 S HA 0.533 5.004 4.470 0.000 0.000 0.221 309 S C 1.131 175.707 174.600 -0.040 0.000 0.975 309 S CA 1.035 59.198 58.200 -0.061 0.000 0.918 309 S CB 0.645 63.777 63.200 -0.113 0.000 0.772 309 S HN 1.786 nan 8.310 nan 0.000 0.531 310 G N 0.225 108.997 108.800 -0.046 0.000 2.574 310 G HA2 0.632 4.593 3.960 0.000 0.000 0.299 310 G HA3 0.632 4.593 3.960 0.000 0.000 0.299 310 G C -1.898 173.094 174.900 0.152 0.000 1.298 310 G CA -0.900 44.210 45.100 0.017 0.000 0.952 310 G HN 0.227 nan 8.290 nan 0.000 0.477 311 F N 1.976 121.929 119.950 0.006 0.000 2.579 311 F HA 0.565 5.092 4.527 0.000 0.000 0.325 311 F C -0.790 175.047 175.800 0.061 0.000 1.162 311 F CA -0.784 57.237 58.000 0.035 0.000 0.946 311 F CB 2.030 41.038 39.000 0.013 0.000 1.211 311 F HN 0.348 nan 8.300 nan 0.000 0.447 312 V N 4.866 124.615 119.914 -0.275 0.000 2.394 312 V HA 0.368 4.488 4.120 0.000 0.000 0.282 312 V C 0.258 176.171 176.094 -0.302 0.000 1.031 312 V CA -0.498 61.730 62.300 -0.120 0.000 0.881 312 V CB 1.645 33.529 31.823 0.101 0.000 0.982 312 V HN 0.837 nan 8.190 nan 0.000 0.451 313 T N 2.207 116.708 114.554 -0.088 0.000 2.904 313 T HA 0.255 4.605 4.350 0.000 0.000 0.290 313 T C 1.032 175.737 174.700 0.007 0.000 1.018 313 T CA -0.402 61.663 62.100 -0.058 0.000 1.075 313 T CB 1.099 70.029 68.868 0.102 0.000 0.986 313 T HN 0.649 nan 8.240 nan 0.000 0.523 314 R N 0.646 121.067 120.500 -0.132 0.000 2.115 314 R HA -0.081 4.260 4.340 0.000 0.000 0.226 314 R C 2.244 178.455 176.300 -0.149 0.000 1.100 314 R CA 1.505 57.407 56.100 -0.330 0.000 0.980 314 R CB -0.208 29.613 30.300 -0.798 0.000 0.875 314 R HN 0.962 nan 8.270 nan 0.000 0.445 315 E N -0.207 119.968 120.200 -0.042 0.000 2.051 315 E HA -0.241 4.109 4.350 0.000 0.000 0.192 315 E C 1.680 178.338 176.600 0.097 0.000 0.991 315 E CA 1.277 57.690 56.400 0.022 0.000 0.799 315 E CB -0.336 29.399 29.700 0.059 0.000 0.748 315 E HN 0.333 nan 8.360 nan 0.000 0.449 316 F N 1.559 121.516 119.950 0.012 0.000 2.065 316 F HA -0.208 4.319 4.527 0.001 0.000 0.298 316 F C 1.968 177.788 175.800 0.035 0.000 1.112 316 F CA 1.725 59.746 58.000 0.034 0.000 1.212 316 F CB -0.491 38.540 39.000 0.052 0.000 0.975 316 F HN 0.043 nan 8.300 nan 0.000 0.476 317 L N -0.089 121.101 121.223 -0.056 0.000 2.042 317 L HA -0.238 4.102 4.340 0.000 0.000 0.210 317 L C 2.662 179.456 176.870 -0.127 0.000 1.076 317 L CA 1.468 56.228 54.840 -0.133 0.000 0.749 317 L CB -0.682 41.414 42.059 0.061 0.000 0.893 317 L HN 0.056 nan 8.230 nan 0.000 0.432 318 R N -0.252 120.198 120.500 -0.082 0.000 2.241 318 R HA -0.104 4.236 4.340 0.000 0.000 0.224 318 R C 2.278 178.534 176.300 -0.075 0.000 1.101 318 R CA 1.407 57.468 56.100 -0.065 0.000 0.995 318 R CB -0.192 30.074 30.300 -0.057 0.000 0.870 318 R HN 0.464 nan 8.270 nan 0.000 0.463 319 S N -0.353 115.277 115.700 -0.116 0.000 2.575 319 S HA 0.129 4.599 4.470 0.000 0.000 0.215 319 S C 0.873 175.389 174.600 -0.139 0.000 0.966 319 S CA -0.326 57.817 58.200 -0.095 0.000 0.911 319 S CB 0.011 63.189 63.200 -0.037 0.000 0.780 319 S HN 0.050 nan 8.310 nan 0.000 0.514 320 L N 1.657 122.765 121.223 -0.192 0.000 2.466 320 L HA 0.374 4.714 4.340 0.000 0.000 0.257 320 L C 1.195 178.044 176.870 -0.036 0.000 1.189 320 L CA -0.948 53.801 54.840 -0.151 0.000 0.813 320 L CB 0.287 42.249 42.059 -0.161 0.000 1.118 320 L HN 0.120 nan 8.230 nan 0.000 0.471 321 R N 1.589 122.095 120.500 0.010 0.000 2.537 321 R HA -0.001 4.339 4.340 0.000 0.000 0.281 321 R C -0.224 176.126 176.300 0.083 0.000 0.988 321 R CA 0.210 56.343 56.100 0.057 0.000 1.077 321 R CB 0.219 30.584 30.300 0.108 0.000 0.932 321 R HN 0.478 nan 8.270 nan 0.000 0.409 322 K N 4.561 124.959 120.400 -0.003 0.000 2.485 322 K HA -0.018 4.302 4.320 0.000 0.000 0.277 322 K C -1.427 175.073 176.600 -0.167 0.000 0.990 322 K CA -0.912 55.327 56.287 -0.080 0.000 0.994 322 K CB 0.462 32.912 32.500 -0.083 0.000 0.906 322 K HN 0.383 nan 8.250 nan 0.000 0.488 323 P HA 0.009 nan 4.420 nan 0.000 0.251 323 P C 0.344 177.422 177.300 -0.369 0.000 1.223 323 P CA 0.561 63.410 63.100 -0.419 0.000 0.796 323 P CB 0.202 31.565 31.700 -0.561 0.000 1.068 324 F N 1.175 121.069 119.950 -0.094 0.000 2.293 324 F HA -0.084 4.444 4.527 0.001 0.000 0.300 324 F C 2.256 178.039 175.800 -0.027 0.000 1.086 324 F CA 1.444 59.413 58.000 -0.052 0.000 1.375 324 F CB -1.269 37.688 39.000 -0.072 0.000 1.045 324 F HN -0.017 nan 8.300 nan 0.000 0.516 325 S N -1.522 114.231 115.700 0.089 0.000 2.607 325 S HA -0.039 4.432 4.470 0.000 0.000 0.224 325 S C 1.041 175.651 174.600 0.016 0.000 0.969 325 S CA 0.615 58.833 58.200 0.030 0.000 0.927 325 S CB -0.283 62.909 63.200 -0.012 0.000 0.772 325 S HN 0.238 nan 8.310 nan 0.000 0.533 326 D N 0.916 121.318 120.400 0.003 0.000 2.417 326 D HA 0.341 4.981 4.640 0.000 0.000 0.207 326 D C 1.552 177.862 176.300 0.015 0.000 1.075 326 D CA 0.046 54.041 54.000 -0.009 0.000 0.851 326 D CB 0.067 40.836 40.800 -0.051 0.000 0.976 326 D HN 0.413 nan 8.370 nan 0.000 0.505 327 I N 0.612 121.213 120.570 0.051 0.000 2.202 327 I HA -0.139 4.031 4.170 0.000 0.000 0.242 327 I C 2.280 178.455 176.117 0.097 0.000 1.091 327 I CA 0.942 62.293 61.300 0.084 0.000 1.368 327 I CB 0.175 38.277 38.000 0.170 0.000 1.058 327 I HN -0.043 nan 8.210 nan 0.000 0.410 328 I N 0.288 120.932 120.570 0.123 0.000 3.228 328 I HA -0.147 4.023 4.170 0.000 0.000 0.279 328 I C 2.323 178.561 176.117 0.202 0.000 1.221 328 I CA 0.582 61.963 61.300 0.135 0.000 1.458 328 I CB 0.112 38.232 38.000 0.199 0.000 1.105 328 I HN 0.148 nan 8.210 nan 0.000 0.445 329 E N 2.124 122.432 120.200 0.180 0.000 2.065 329 E HA -0.219 4.131 4.350 0.000 0.000 0.201 329 E C -0.881 175.812 176.600 0.156 0.000 1.016 329 E CA 2.190 58.697 56.400 0.178 0.000 0.818 329 E CB -1.273 28.469 29.700 0.070 0.000 0.749 329 E HN 0.319 nan 8.360 nan 0.000 0.453 330 P HA -0.079 nan 4.420 nan 0.000 0.222 330 P C 0.613 177.930 177.300 0.029 0.000 1.147 330 P CA 1.474 64.596 63.100 0.038 0.000 0.790 330 P CB 0.084 31.772 31.700 -0.020 0.000 0.780 331 K N -1.546 118.829 120.400 -0.042 0.000 2.116 331 K HA 0.009 4.329 4.320 0.000 0.000 0.203 331 K C 1.694 178.302 176.600 0.013 0.000 1.052 331 K CA 1.023 57.232 56.287 -0.129 0.000 0.952 331 K CB -0.956 31.342 32.500 -0.337 0.000 0.729 331 K HN 0.054 nan 8.250 nan 0.000 0.446 332 F N 1.654 121.625 119.950 0.035 0.000 2.102 332 F HA -0.172 4.355 4.527 0.000 0.000 0.298 332 F C 2.037 177.883 175.800 0.076 0.000 1.105 332 F CA 1.486 59.522 58.000 0.060 0.000 1.239 332 F CB -0.205 38.817 39.000 0.038 0.000 0.991 332 F HN 0.103 nan 8.300 nan 0.000 0.474 333 E N -0.608 119.751 120.200 0.264 0.000 2.058 333 E HA -0.268 4.082 4.350 0.000 0.000 0.194 333 E C 2.071 178.766 176.600 0.158 0.000 0.997 333 E CA 1.590 58.093 56.400 0.172 0.000 0.801 333 E CB -0.466 29.311 29.700 0.129 0.000 0.746 333 E HN 0.421 nan 8.360 nan 0.000 0.450 334 F N 1.326 121.301 119.950 0.042 0.000 2.095 334 F HA -0.217 4.310 4.527 0.000 0.000 0.298 334 F C 2.166 178.013 175.800 0.080 0.000 1.104 334 F CA 1.592 59.613 58.000 0.035 0.000 1.232 334 F CB -0.277 38.706 39.000 -0.029 0.000 0.987 334 F HN -0.039 nan 8.300 nan 0.000 0.475 335 A N -0.171 122.758 122.820 0.183 0.000 1.930 335 A HA -0.096 4.225 4.320 0.000 0.000 0.217 335 A C 2.243 179.867 177.584 0.067 0.000 1.175 335 A CA 1.824 53.943 52.037 0.137 0.000 0.627 335 A CB -1.335 17.737 19.000 0.121 0.000 0.815 335 A HN 0.299 nan 8.150 nan 0.000 0.443 336 V N 0.056 120.016 119.914 0.077 0.000 2.427 336 V HA -0.240 3.881 4.120 0.000 0.000 0.248 336 V C 2.398 178.485 176.094 -0.011 0.000 1.051 336 V CA 2.257 64.593 62.300 0.061 0.000 1.048 336 V CB -0.637 31.241 31.823 0.092 0.000 0.666 336 V HN 0.527 nan 8.190 nan 0.000 0.456 337 K N -0.800 119.566 120.400 -0.057 0.000 2.057 337 K HA -0.120 4.200 4.320 0.000 0.000 0.206 337 K C 2.106 178.615 176.600 -0.152 0.000 1.050 337 K CA 1.484 57.710 56.287 -0.102 0.000 0.935 337 K CB -0.301 32.132 32.500 -0.113 0.000 0.715 337 K HN 0.380 nan 8.250 nan 0.000 0.439 338 F N 2.900 122.587 119.950 -0.439 0.000 2.102 338 F HA -0.191 4.336 4.527 0.000 0.000 0.298 338 F C 1.718 177.369 175.800 -0.248 0.000 1.105 338 F CA 1.445 59.170 58.000 -0.459 0.000 1.239 338 F CB -0.203 38.400 39.000 -0.661 0.000 0.991 338 F HN 0.034 nan 8.300 nan 0.000 0.474 339 N N 0.547 119.176 118.700 -0.118 0.000 2.381 339 N HA -0.095 4.645 4.740 0.000 0.000 0.182 339 N C 1.914 177.324 175.510 -0.167 0.000 1.025 339 N CA 1.024 53.993 53.050 -0.135 0.000 0.888 339 N CB -0.631 37.850 38.487 -0.011 0.000 0.965 339 N HN 0.383 nan 8.380 nan 0.000 0.438 340 A N 0.733 123.459 122.820 -0.156 0.000 2.024 340 A HA -0.061 4.259 4.320 0.000 0.000 0.220 340 A C 2.128 179.608 177.584 -0.175 0.000 1.164 340 A CA 0.820 52.778 52.037 -0.131 0.000 0.643 340 A CB -0.540 18.398 19.000 -0.105 0.000 0.806 340 A HN 0.257 nan 8.150 nan 0.000 0.451 341 L N -1.183 119.866 121.223 -0.290 0.000 2.478 341 L HA -0.019 4.322 4.340 0.000 0.000 0.223 341 L C 0.293 176.986 176.870 -0.294 0.000 1.140 341 L CA 0.560 55.203 54.840 -0.328 0.000 0.842 341 L CB -0.562 41.194 42.059 -0.504 0.000 0.953 341 L HN 0.470 nan 8.230 nan 0.000 0.452 342 E N 0.461 120.514 120.200 -0.246 0.000 2.389 342 E HA -0.212 4.139 4.350 0.000 0.000 0.243 342 E C -0.182 176.358 176.600 -0.099 0.000 1.154 342 E CA -0.017 56.305 56.400 -0.129 0.000 0.723 342 E CB -1.797 27.880 29.700 -0.038 0.000 1.261 342 E HN 0.440 nan 8.360 nan 0.000 0.390 343 L N 1.379 122.448 121.223 -0.257 0.000 2.483 343 L HA 0.054 4.394 4.340 0.000 0.000 0.276 343 L C 1.085 177.920 176.870 -0.058 0.000 1.213 343 L CA 0.423 55.150 54.840 -0.189 0.000 0.843 343 L CB 0.055 41.906 42.059 -0.347 0.000 1.107 343 L HN 0.192 nan 8.230 nan 0.000 0.487 344 D N -0.163 120.239 120.400 0.004 0.000 2.506 344 D HA 0.120 4.760 4.640 0.000 0.000 0.254 344 D C 0.329 176.578 176.300 -0.085 0.000 1.089 344 D CA -0.665 53.324 54.000 -0.020 0.000 1.050 344 D CB 0.715 41.503 40.800 -0.020 0.000 1.221 344 D HN 0.350 nan 8.370 nan 0.000 0.589 345 D N -0.596 119.752 120.400 -0.088 0.000 2.149 345 D HA -0.173 4.468 4.640 0.000 0.000 0.198 345 D C 1.913 177.871 176.300 -0.570 0.000 0.990 345 D CA 2.008 55.886 54.000 -0.203 0.000 0.839 345 D CB -0.106 40.780 40.800 0.143 0.000 0.948 345 D HN 0.511 nan 8.370 nan 0.000 0.460 346 S N 0.849 116.120 115.700 -0.716 0.000 2.402 346 S HA -0.144 4.326 4.470 0.000 0.000 0.229 346 S C 1.493 175.747 174.600 -0.577 0.000 1.021 346 S CA 0.928 58.492 58.200 -1.060 0.000 0.974 346 S CB -0.042 62.597 63.200 -0.934 0.000 0.800 346 S HN 0.068 nan 8.310 nan 0.000 0.484 347 D N 2.046 122.316 120.400 -0.216 0.000 2.117 347 D HA 0.027 4.667 4.640 0.000 0.000 0.198 347 D C 2.066 178.325 176.300 -0.068 0.000 0.982 347 D CA 1.015 54.982 54.000 -0.054 0.000 0.828 347 D CB -0.427 40.401 40.800 0.045 0.000 0.967 347 D HN 0.390 nan 8.370 nan 0.000 0.464 348 L N 0.980 122.126 121.223 -0.129 0.000 2.083 348 L HA -0.126 4.215 4.340 0.000 0.000 0.209 348 L C 2.629 179.475 176.870 -0.040 0.000 1.083 348 L CA 0.960 55.793 54.840 -0.012 0.000 0.752 348 L CB -0.457 41.589 42.059 -0.022 0.000 0.899 348 L HN -0.035 nan 8.230 nan 0.000 0.433 349 A N 0.271 122.868 122.820 -0.372 0.000 1.908 349 A HA -0.195 4.125 4.320 0.000 0.000 0.218 349 A C 2.251 179.937 177.584 0.171 0.000 1.181 349 A CA 1.656 53.623 52.037 -0.116 0.000 0.627 349 A CB -0.695 18.226 19.000 -0.132 0.000 0.818 349 A HN 0.378 nan 8.150 nan 0.000 0.445 350 L N -2.478 118.779 121.223 0.056 0.000 2.109 350 L HA -0.069 4.271 4.340 0.000 0.000 0.207 350 L C 2.423 179.429 176.870 0.226 0.000 1.086 350 L CA 1.185 56.102 54.840 0.129 0.000 0.760 350 L CB -0.440 41.647 42.059 0.046 0.000 0.910 350 L HN 0.499 nan 8.230 nan 0.000 0.437 351 F N 0.829 120.837 119.950 0.097 0.000 2.102 351 F HA -0.240 4.288 4.527 0.000 0.000 0.298 351 F C 2.325 178.207 175.800 0.136 0.000 1.105 351 F CA 1.454 59.531 58.000 0.128 0.000 1.239 351 F CB 0.019 39.109 39.000 0.149 0.000 0.991 351 F HN -0.116 nan 8.300 nan 0.000 0.474 352 I N 0.949 121.646 120.570 0.211 0.000 2.226 352 I HA -0.245 3.925 4.170 0.000 0.000 0.245 352 I C 2.783 179.025 176.117 0.208 0.000 1.100 352 I CA 1.369 62.745 61.300 0.126 0.000 1.374 352 I CB -2.377 35.701 38.000 0.130 0.000 1.057 352 I HN 0.242 nan 8.210 nan 0.000 0.413 353 A N 1.166 124.189 122.820 0.339 0.000 1.908 353 A HA -0.154 4.166 4.320 0.000 0.000 0.218 353 A C 2.578 180.246 177.584 0.139 0.000 1.181 353 A CA 2.287 54.485 52.037 0.268 0.000 0.627 353 A CB -0.808 18.321 19.000 0.215 0.000 0.818 353 A HN 0.434 nan 8.150 nan 0.000 0.445 354 A N -0.300 122.572 122.820 0.087 0.000 1.930 354 A HA -0.010 4.310 4.320 0.000 0.000 0.217 354 A C 2.110 179.674 177.584 -0.033 0.000 1.175 354 A CA 1.354 53.415 52.037 0.041 0.000 0.627 354 A CB -0.548 18.465 19.000 0.022 0.000 0.815 354 A HN 0.503 nan 8.150 nan 0.000 0.443 355 I N -0.040 120.452 120.570 -0.130 0.000 2.179 355 I HA -0.241 3.929 4.170 0.000 0.000 0.242 355 I C 2.171 178.280 176.117 -0.012 0.000 1.088 355 I CA 0.963 62.185 61.300 -0.129 0.000 1.357 355 I CB -0.311 37.558 38.000 -0.218 0.000 1.051 355 I HN 0.231 nan 8.210 nan 0.000 0.409 356 I N 0.402 120.998 120.570 0.042 0.000 2.142 356 I HA -0.180 3.991 4.170 0.000 0.000 0.240 356 I C 1.369 177.563 176.117 0.129 0.000 1.078 356 I CA 1.146 62.498 61.300 0.086 0.000 1.343 356 I CB -0.999 37.045 38.000 0.074 0.000 1.046 356 I HN 0.127 nan 8.210 nan 0.000 0.405 357 L N 2.026 123.327 121.223 0.131 0.000 2.391 357 L HA 0.048 4.388 4.340 0.000 0.000 0.249 357 L C -0.022 176.906 176.870 0.098 0.000 1.308 357 L CA 0.291 55.220 54.840 0.148 0.000 1.209 357 L CB -0.773 41.385 42.059 0.165 0.000 1.401 357 L HN 0.281 nan 8.230 nan 0.000 0.416 358 C N 0.815 120.163 119.300 0.081 0.000 2.298 358 C HA 0.648 5.108 4.460 0.000 0.000 0.323 358 C C 1.682 176.693 174.990 0.034 0.000 1.284 358 C CA -0.628 58.418 59.018 0.047 0.000 1.577 358 C CB 0.795 28.553 27.740 0.029 0.000 2.249 358 C HN 0.873 nan 8.230 nan 0.000 0.497 359 G N 2.873 111.688 108.800 0.025 0.000 2.920 359 G HA2 0.005 3.965 3.960 0.000 0.000 0.208 359 G HA3 0.005 3.965 3.960 0.000 0.000 0.208 359 G C 0.810 175.704 174.900 -0.009 0.000 1.159 359 G CA 0.369 45.477 45.100 0.013 0.000 0.784 359 G HN 0.865 nan 8.290 nan 0.000 0.535 360 D N 0.268 120.655 120.400 -0.022 0.000 2.350 360 D HA 0.036 4.676 4.640 0.000 0.000 0.213 360 D C 0.735 176.971 176.300 -0.107 0.000 1.031 360 D CA 0.003 53.974 54.000 -0.048 0.000 0.861 360 D CB 0.447 41.224 40.800 -0.039 0.000 0.926 360 D HN 0.075 nan 8.370 nan 0.000 0.520 361 R N 2.006 122.433 120.500 -0.123 0.000 2.489 361 R HA 0.195 4.535 4.340 0.000 0.000 0.287 361 R C -2.348 173.762 176.300 -0.316 0.000 1.053 361 R CA -1.765 54.166 56.100 -0.283 0.000 1.036 361 R CB -0.802 29.398 30.300 -0.166 0.000 0.966 361 R HN -0.032 nan 8.270 nan 0.000 0.432 362 P HA 0.035 nan 4.420 nan 0.000 0.263 362 P C 0.616 177.841 177.300 -0.126 0.000 1.195 362 P CA 0.610 63.537 63.100 -0.289 0.000 0.762 362 P CB 0.470 31.977 31.700 -0.322 0.000 0.799 363 G N 2.099 110.871 108.800 -0.045 0.000 2.136 363 G HA2 -0.242 3.718 3.960 0.000 0.000 0.242 363 G HA3 -0.242 3.718 3.960 0.000 0.000 0.242 363 G C 0.003 174.914 174.900 0.018 0.000 0.989 363 G CA -0.520 44.586 45.100 0.010 0.000 0.682 363 G HN 0.471 nan 8.290 nan 0.000 0.522 364 L N -0.118 121.104 121.223 -0.001 0.000 2.483 364 L HA 0.336 4.676 4.340 0.000 0.000 0.276 364 L C 1.944 178.820 176.870 0.011 0.000 1.213 364 L CA 0.314 55.160 54.840 0.012 0.000 0.843 364 L CB 0.928 42.988 42.059 0.002 0.000 1.107 364 L HN 0.389 nan 8.230 nan 0.000 0.487 365 M N 2.286 121.898 119.600 0.020 0.000 2.369 365 M HA 0.013 4.493 4.480 0.000 0.000 0.254 365 M C 0.869 177.183 176.300 0.024 0.000 1.136 365 M CA 1.001 56.312 55.300 0.018 0.000 1.190 365 M CB 0.226 32.839 32.600 0.022 0.000 1.289 365 M HN 0.554 nan 8.290 nan 0.000 0.468 366 N N 1.430 120.151 118.700 0.036 0.000 3.298 366 N HA 0.126 4.866 4.740 0.000 0.000 0.292 366 N C 0.532 176.052 175.510 0.016 0.000 1.271 366 N CA -0.042 53.027 53.050 0.032 0.000 1.184 366 N CB 0.231 38.748 38.487 0.049 0.000 1.452 366 N HN 0.152 nan 8.380 nan 0.000 0.534 367 V N 2.257 122.178 119.914 0.012 0.000 2.332 367 V HA -0.158 3.962 4.120 0.000 0.000 0.248 367 V C -0.665 175.434 176.094 0.009 0.000 1.055 367 V CA 1.658 63.962 62.300 0.008 0.000 1.038 367 V CB -1.131 30.694 31.823 0.003 0.000 0.651 367 V HN 0.437 nan 8.190 nan 0.000 0.450 368 P HA -0.131 nan 4.420 nan 0.000 0.216 368 P C 1.718 179.022 177.300 0.006 0.000 1.153 368 P CA 1.138 64.242 63.100 0.007 0.000 0.848 368 P CB -0.066 31.637 31.700 0.006 0.000 0.787 369 R N 0.308 120.811 120.500 0.005 0.000 2.083 369 R HA -0.098 4.242 4.340 0.000 0.000 0.237 369 R C 1.903 178.206 176.300 0.006 0.000 1.137 369 R CA 1.771 57.871 56.100 -0.001 0.000 0.951 369 R CB -1.626 28.669 30.300 -0.009 0.000 0.851 369 R HN 0.008 nan 8.270 nan 0.000 0.434 370 V N 0.979 120.899 119.914 0.011 0.000 2.358 370 V HA -0.178 3.942 4.120 0.000 0.000 0.246 370 V C 2.131 178.247 176.094 0.037 0.000 1.047 370 V CA 2.139 64.456 62.300 0.028 0.000 1.035 370 V CB -0.545 31.295 31.823 0.028 0.000 0.658 370 V HN 0.398 nan 8.190 nan 0.000 0.452 371 E N 0.518 120.734 120.200 0.026 0.000 2.085 371 E HA -0.250 4.101 4.350 0.000 0.000 0.194 371 E C 2.343 178.959 176.600 0.027 0.000 0.994 371 E CA 1.447 57.864 56.400 0.028 0.000 0.801 371 E CB -0.360 29.352 29.700 0.020 0.000 0.743 371 E HN 0.610 nan 8.360 nan 0.000 0.453 372 A N 1.183 124.012 122.820 0.015 0.000 1.877 372 A HA -0.192 4.128 4.320 0.000 0.000 0.216 372 A C 2.197 179.783 177.584 0.002 0.000 1.186 372 A CA 1.287 53.326 52.037 0.002 0.000 0.620 372 A CB -0.641 18.353 19.000 -0.010 0.000 0.822 372 A HN 0.144 nan 8.150 nan 0.000 0.443 373 I N -0.633 119.950 120.570 0.022 0.000 2.226 373 I HA -0.311 3.859 4.170 0.000 0.000 0.245 373 I C 2.787 178.958 176.117 0.090 0.000 1.100 373 I CA 1.761 63.093 61.300 0.053 0.000 1.374 373 I CB -0.375 37.683 38.000 0.097 0.000 1.057 373 I HN 0.532 nan 8.210 nan 0.000 0.413 374 Q N 0.921 120.773 119.800 0.088 0.000 2.077 374 Q HA -0.323 4.017 4.340 0.000 0.000 0.206 374 Q C 1.825 177.889 176.000 0.106 0.000 0.989 374 Q CA 2.500 58.366 55.803 0.105 0.000 0.853 374 Q CB -0.106 28.681 28.738 0.081 0.000 0.907 374 Q HN 0.469 nan 8.270 nan 0.000 0.418 375 D N -0.995 119.447 120.400 0.070 0.000 2.104 375 D HA -0.151 4.490 4.640 0.000 0.000 0.194 375 D C 1.658 177.987 176.300 0.049 0.000 0.994 375 D CA 2.076 56.114 54.000 0.064 0.000 0.830 375 D CB -0.117 40.703 40.800 0.032 0.000 0.959 375 D HN 0.269 nan 8.370 nan 0.000 0.452 376 T N 0.183 114.728 114.554 -0.016 0.000 2.635 376 T HA -0.191 4.159 4.350 0.000 0.000 0.267 376 T C 2.079 176.803 174.700 0.041 0.000 1.040 376 T CA 1.506 63.538 62.100 -0.113 0.000 1.156 376 T CB -0.431 68.199 68.868 -0.396 0.000 0.863 376 T HN 0.215 nan 8.240 nan 0.000 0.430 377 I N 0.674 121.366 120.570 0.203 0.000 2.163 377 I HA -0.176 3.994 4.170 0.000 0.000 0.243 377 I C 2.353 178.650 176.117 0.300 0.000 1.085 377 I CA 1.325 62.857 61.300 0.388 0.000 1.347 377 I CB -0.475 37.735 38.000 0.350 0.000 1.044 377 I HN 0.204 nan 8.210 nan 0.000 0.408 378 L N 0.105 121.483 121.223 0.257 0.000 2.083 378 L HA -0.182 4.158 4.340 0.000 0.000 0.209 378 L C 2.799 179.823 176.870 0.256 0.000 1.083 378 L CA 1.353 56.402 54.840 0.347 0.000 0.752 378 L CB -0.553 41.725 42.059 0.364 0.000 0.899 378 L HN 0.206 nan 8.230 nan 0.000 0.433 379 R N -0.036 120.547 120.500 0.138 0.000 2.075 379 R HA -0.088 4.252 4.340 0.000 0.000 0.232 379 R C 2.439 178.821 176.300 0.137 0.000 1.126 379 R CA 1.201 57.331 56.100 0.051 0.000 0.963 379 R CB -0.508 29.805 30.300 0.021 0.000 0.858 379 R HN 0.315 nan 8.270 nan 0.000 0.435 380 A N 1.471 124.422 122.820 0.218 0.000 1.940 380 A HA -0.166 4.154 4.320 0.000 0.000 0.219 380 A C 2.091 179.839 177.584 0.274 0.000 1.176 380 A CA 1.127 53.351 52.037 0.312 0.000 0.631 380 A CB -0.379 18.878 19.000 0.428 0.000 0.814 380 A HN 0.217 nan 8.150 nan 0.000 0.446 381 L N -0.151 121.238 121.223 0.276 0.000 2.109 381 L HA -0.063 4.277 4.340 0.000 0.000 0.207 381 L C 2.219 179.259 176.870 0.283 0.000 1.086 381 L CA 2.495 57.525 54.840 0.316 0.000 0.760 381 L CB -0.553 41.775 42.059 0.448 0.000 0.910 381 L HN 0.597 nan 8.230 nan 0.000 0.437 382 E N -1.308 118.935 120.200 0.072 0.000 2.072 382 E HA -0.247 4.103 4.350 0.000 0.000 0.190 382 E C 2.166 178.799 176.600 0.056 0.000 0.982 382 E CA 1.004 57.299 56.400 -0.175 0.000 0.803 382 E CB -0.303 28.938 29.700 -0.765 0.000 0.755 382 E HN 0.451 nan 8.360 nan 0.000 0.453 383 F N 1.666 121.596 119.950 -0.034 0.000 2.069 383 F HA -0.232 4.295 4.527 0.001 0.000 0.298 383 F C 2.195 178.033 175.800 0.063 0.000 1.113 383 F CA 2.364 60.370 58.000 0.009 0.000 1.214 383 F CB -1.240 37.778 39.000 0.030 0.000 0.978 383 F HN 0.175 nan 8.300 nan 0.000 0.474 384 H N 0.239 119.150 119.070 -0.265 0.000 2.289 384 H HA -0.174 4.382 4.556 0.000 0.000 0.296 384 H C 2.250 177.495 175.328 -0.138 0.000 1.091 384 H CA 2.753 58.597 56.048 -0.340 0.000 1.274 384 H CB -0.571 29.094 29.762 -0.162 0.000 1.364 384 H HN 0.370 nan 8.280 nan 0.000 0.490 385 L N -0.008 121.241 121.223 0.044 0.000 2.127 385 L HA -0.242 4.099 4.340 0.000 0.000 0.211 385 L C 2.583 179.465 176.870 0.020 0.000 1.089 385 L CA 1.554 56.434 54.840 0.068 0.000 0.757 385 L CB -0.513 41.637 42.059 0.153 0.000 0.899 385 L HN 0.492 nan 8.230 nan 0.000 0.434 386 Q N -0.197 119.608 119.800 0.010 0.000 2.046 386 Q HA -0.165 4.175 4.340 0.000 0.000 0.200 386 Q C 2.517 178.501 176.000 -0.026 0.000 0.975 386 Q CA 1.594 57.412 55.803 0.026 0.000 0.836 386 Q CB -0.284 28.512 28.738 0.097 0.000 0.896 386 Q HN 0.561 nan 8.270 nan 0.000 0.428 387 A N 1.416 124.171 122.820 -0.107 0.000 1.858 387 A HA -0.237 4.083 4.320 0.000 0.000 0.216 387 A C 1.915 179.362 177.584 -0.227 0.000 1.190 387 A CA 1.911 53.849 52.037 -0.165 0.000 0.617 387 A CB -0.699 18.126 19.000 -0.292 0.000 0.827 387 A HN 0.301 nan 8.150 nan 0.000 0.443 388 N N -0.925 117.562 118.700 -0.355 0.000 2.300 388 N HA -0.073 4.667 4.740 0.000 0.000 0.179 388 N C 0.206 175.451 175.510 -0.442 0.000 1.016 388 N CA 0.910 53.712 53.050 -0.413 0.000 0.876 388 N CB -0.111 38.037 38.487 -0.564 0.000 0.979 388 N HN 0.598 nan 8.380 nan 0.000 0.432 389 H N -0.950 118.031 119.070 -0.148 0.000 2.348 389 H HA 0.247 4.803 4.556 0.000 0.000 0.232 389 H C -1.815 173.477 175.328 -0.061 0.000 1.419 389 H CA -1.365 54.630 56.048 -0.089 0.000 1.416 389 H CB 1.561 31.280 29.762 -0.072 0.000 1.510 389 H HN 0.251 nan 8.280 nan 0.000 0.507 390 P HA -0.119 nan 4.420 nan 0.000 0.217 390 P C 0.969 178.278 177.300 0.015 0.000 1.150 390 P CA 1.107 64.206 63.100 -0.001 0.000 0.832 390 P CB 0.554 32.240 31.700 -0.024 0.000 0.787 391 D N -0.921 119.491 120.400 0.020 0.000 2.348 391 D HA 0.101 4.741 4.640 0.000 0.000 0.211 391 D C 0.825 177.148 176.300 0.040 0.000 0.998 391 D CA 0.245 54.259 54.000 0.023 0.000 0.873 391 D CB -0.287 40.521 40.800 0.013 0.000 0.925 391 D HN 0.074 nan 8.370 nan 0.000 0.524 392 A N 1.035 123.893 122.820 0.063 0.000 2.451 392 A HA 0.223 4.543 4.320 0.000 0.000 0.266 392 A C 0.212 177.828 177.584 0.053 0.000 1.119 392 A CA -0.083 51.990 52.037 0.060 0.000 0.786 392 A CB 0.296 19.331 19.000 0.058 0.000 1.061 392 A HN -0.069 nan 8.150 nan 0.000 0.503 393 Q N 1.381 121.230 119.800 0.082 0.000 2.278 393 Q HA 0.493 4.833 4.340 0.000 0.000 0.257 393 Q C -1.049 175.101 176.000 0.250 0.000 0.928 393 Q CA 0.055 55.928 55.803 0.117 0.000 0.932 393 Q CB 0.162 29.022 28.738 0.203 0.000 1.221 393 Q HN 0.680 nan 8.270 nan 0.000 0.434 394 Y N 1.492 121.820 120.300 0.046 0.000 4.569 394 Y HA -0.299 4.251 4.550 0.000 0.000 0.237 394 Y C 0.495 176.429 175.900 0.057 0.000 1.090 394 Y CA 0.465 58.601 58.100 0.060 0.000 2.052 394 Y CB -1.588 36.895 38.460 0.038 0.000 1.621 394 Y HN 0.638 nan 8.280 nan 0.000 0.682 395 L N -0.607 120.702 121.223 0.143 0.000 2.156 395 L HA -0.072 4.268 4.340 0.000 0.000 0.208 395 L C 2.109 179.052 176.870 0.121 0.000 1.095 395 L CA 2.037 56.919 54.840 0.070 0.000 0.770 395 L CB -0.679 41.362 42.059 -0.029 0.000 0.914 395 L HN 0.342 nan 8.230 nan 0.000 0.439 396 F N 1.282 121.260 119.950 0.046 0.000 2.084 396 F HA -0.048 4.479 4.527 0.000 0.000 0.296 396 F C -0.518 175.351 175.800 0.115 0.000 1.111 396 F CA 1.350 59.399 58.000 0.082 0.000 1.224 396 F CB -1.688 37.358 39.000 0.076 0.000 0.991 396 F HN 0.133 nan 8.300 nan 0.000 0.471 397 P HA -0.207 nan 4.420 nan 0.000 0.216 397 P C 1.231 178.548 177.300 0.029 0.000 1.153 397 P CA 2.202 65.347 63.100 0.076 0.000 0.858 397 P CB -0.178 31.664 31.700 0.236 0.000 0.789 398 K N -0.578 119.861 120.400 0.066 0.000 2.063 398 K HA -0.097 4.224 4.320 0.000 0.000 0.208 398 K C 2.105 178.735 176.600 0.050 0.000 1.048 398 K CA 1.168 57.481 56.287 0.044 0.000 0.928 398 K CB -0.724 31.790 32.500 0.024 0.000 0.713 398 K HN 0.196 nan 8.250 nan 0.000 0.442 399 L N 0.867 122.103 121.223 0.023 0.000 2.093 399 L HA -0.165 4.175 4.340 0.000 0.000 0.208 399 L C 2.288 179.266 176.870 0.180 0.000 1.085 399 L CA 0.905 55.831 54.840 0.143 0.000 0.755 399 L CB -0.411 41.725 42.059 0.127 0.000 0.904 399 L HN 0.182 nan 8.230 nan 0.000 0.435 400 L N -0.660 120.522 121.223 -0.069 0.000 2.093 400 L HA -0.217 4.123 4.340 0.000 0.000 0.208 400 L C 2.660 179.555 176.870 0.042 0.000 1.085 400 L CA 0.866 55.663 54.840 -0.071 0.000 0.755 400 L CB -0.409 41.539 42.059 -0.184 0.000 0.904 400 L HN 0.288 nan 8.230 nan 0.000 0.435 401 Q N 0.516 120.355 119.800 0.065 0.000 2.046 401 Q HA -0.180 4.160 4.340 0.000 0.000 0.200 401 Q C 2.164 178.263 176.000 0.165 0.000 0.975 401 Q CA 1.575 57.435 55.803 0.096 0.000 0.836 401 Q CB 0.027 28.814 28.738 0.082 0.000 0.896 401 Q HN 0.125 nan 8.270 nan 0.000 0.428 402 K N -0.068 120.480 120.400 0.245 0.000 2.103 402 K HA -0.120 4.200 4.320 0.000 0.000 0.207 402 K C 2.092 178.922 176.600 0.384 0.000 1.048 402 K CA 1.563 58.088 56.287 0.397 0.000 0.930 402 K CB -0.423 32.402 32.500 0.541 0.000 0.716 402 K HN 0.403 nan 8.250 nan 0.000 0.444 403 M N 0.107 119.885 119.600 0.298 0.000 2.149 403 M HA -0.171 4.310 4.480 0.000 0.000 0.261 403 M C 2.280 178.626 176.300 0.077 0.000 1.064 403 M CA 1.767 57.136 55.300 0.114 0.000 1.102 403 M CB -0.361 32.236 32.600 -0.005 0.000 1.369 403 M HN 0.145 nan 8.290 nan 0.000 0.408 404 A N 0.128 123.005 122.820 0.096 0.000 1.929 404 A HA -0.143 4.177 4.320 0.000 0.000 0.216 404 A C 1.635 179.274 177.584 0.093 0.000 1.176 404 A CA 1.628 53.710 52.037 0.075 0.000 0.628 404 A CB -0.551 18.490 19.000 0.069 0.000 0.816 404 A HN 0.370 nan 8.150 nan 0.000 0.444 405 D N 0.402 120.890 120.400 0.146 0.000 2.123 405 D HA -0.141 4.499 4.640 0.000 0.000 0.196 405 D C 1.905 178.260 176.300 0.092 0.000 0.992 405 D CA 1.023 55.126 54.000 0.171 0.000 0.833 405 D CB -0.398 40.593 40.800 0.318 0.000 0.954 405 D HN 0.448 nan 8.370 nan 0.000 0.455 406 L N 0.209 121.453 121.223 0.036 0.000 2.046 406 L HA -0.135 4.205 4.340 0.000 0.000 0.208 406 L C 2.652 179.526 176.870 0.007 0.000 1.077 406 L CA 0.957 55.741 54.840 -0.094 0.000 0.747 406 L CB -0.275 41.706 42.059 -0.131 0.000 0.896 406 L HN -0.029 nan 8.230 nan 0.000 0.432 407 R N -0.151 120.365 120.500 0.027 0.000 2.091 407 R HA -0.247 4.093 4.340 0.000 0.000 0.238 407 R C 2.371 178.710 176.300 0.066 0.000 1.136 407 R CA 1.685 57.813 56.100 0.047 0.000 0.959 407 R CB -0.081 30.244 30.300 0.040 0.000 0.856 407 R HN 0.208 nan 8.270 nan 0.000 0.437 408 Q N 0.589 120.426 119.800 0.061 0.000 2.124 408 Q HA -0.097 4.244 4.340 0.000 0.000 0.202 408 Q C 1.972 178.012 176.000 0.067 0.000 0.977 408 Q CA 1.471 57.311 55.803 0.062 0.000 0.850 408 Q CB -0.238 28.535 28.738 0.060 0.000 0.901 408 Q HN 0.406 nan 8.270 nan 0.000 0.429 409 L N -0.809 120.451 121.223 0.062 0.000 2.012 409 L HA -0.204 4.136 4.340 0.000 0.000 0.210 409 L C 2.194 179.178 176.870 0.190 0.000 1.073 409 L CA 1.344 56.217 54.840 0.055 0.000 0.748 409 L CB -0.505 41.534 42.059 -0.034 0.000 0.891 409 L HN 0.173 nan 8.230 nan 0.000 0.431 410 V N -0.803 119.269 119.914 0.263 0.000 2.343 410 V HA -0.280 3.840 4.120 0.000 0.000 0.247 410 V C 2.523 178.733 176.094 0.193 0.000 1.051 410 V CA 2.188 64.659 62.300 0.284 0.000 1.036 410 V CB -0.721 31.185 31.823 0.138 0.000 0.654 410 V HN 0.488 nan 8.190 nan 0.000 0.451 411 T N -0.143 114.490 114.554 0.132 0.000 2.665 411 T HA -0.269 4.082 4.350 0.000 0.000 0.268 411 T C 1.831 176.570 174.700 0.064 0.000 1.035 411 T CA 2.092 64.248 62.100 0.092 0.000 1.151 411 T CB -0.257 68.653 68.868 0.070 0.000 0.862 411 T HN 0.606 nan 8.240 nan 0.000 0.438 412 E N -0.469 119.770 120.200 0.065 0.000 2.072 412 E HA -0.139 4.211 4.350 0.000 0.000 0.191 412 E C 2.071 178.682 176.600 0.019 0.000 0.985 412 E CA 1.002 57.419 56.400 0.028 0.000 0.801 412 E CB -0.153 29.559 29.700 0.021 0.000 0.750 412 E HN 0.590 nan 8.360 nan 0.000 0.452 413 H N 0.382 119.446 119.070 -0.009 0.000 2.319 413 H HA -0.078 4.478 4.556 0.000 0.000 0.299 413 H C 1.907 177.155 175.328 -0.134 0.000 1.092 413 H CA 1.956 57.994 56.048 -0.015 0.000 1.302 413 H CB -0.141 29.712 29.762 0.153 0.000 1.373 413 H HN 0.166 nan 8.280 nan 0.000 0.497 414 A N 0.288 123.072 122.820 -0.061 0.000 1.940 414 A HA -0.239 4.082 4.320 0.000 0.000 0.219 414 A C 2.274 179.670 177.584 -0.314 0.000 1.176 414 A CA 1.872 53.730 52.037 -0.298 0.000 0.631 414 A CB -0.530 18.464 19.000 -0.011 0.000 0.814 414 A HN 0.675 nan 8.150 nan 0.000 0.446 415 Q N -1.021 118.677 119.800 -0.169 0.000 2.079 415 Q HA -0.071 4.269 4.340 0.000 0.000 0.200 415 Q C 2.205 178.088 176.000 -0.194 0.000 0.974 415 Q CA 1.557 57.273 55.803 -0.146 0.000 0.840 415 Q CB -0.267 28.422 28.738 -0.081 0.000 0.898 415 Q HN 0.708 nan 8.270 nan 0.000 0.430 416 M N -0.419 119.047 119.600 -0.223 0.000 2.159 416 M HA -0.143 4.337 4.480 0.000 0.000 0.263 416 M C 1.931 178.050 176.300 -0.301 0.000 1.063 416 M CA 1.019 56.173 55.300 -0.243 0.000 1.110 416 M CB -0.105 32.353 32.600 -0.235 0.000 1.374 416 M HN 0.255 nan 8.290 nan 0.000 0.411 417 M N -0.274 119.076 119.600 -0.416 0.000 2.319 417 M HA -0.137 4.343 4.480 0.000 0.000 0.265 417 M C 2.069 178.180 176.300 -0.316 0.000 1.068 417 M CA 1.552 56.601 55.300 -0.420 0.000 1.118 417 M CB -1.110 31.032 32.600 -0.763 0.000 1.395 417 M HN 0.279 nan 8.290 nan 0.000 0.435 418 Q N 0.254 119.877 119.800 -0.294 0.000 2.079 418 Q HA -0.115 4.225 4.340 0.000 0.000 0.200 418 Q C 2.062 177.972 176.000 -0.151 0.000 0.974 418 Q CA 1.531 57.223 55.803 -0.184 0.000 0.840 418 Q CB 0.062 28.713 28.738 -0.145 0.000 0.898 418 Q HN 0.158 nan 8.270 nan 0.000 0.430 419 R N 0.117 120.515 120.500 -0.170 0.000 2.096 419 R HA -0.036 4.305 4.340 0.000 0.000 0.235 419 R C 2.224 178.410 176.300 -0.191 0.000 1.127 419 R CA 1.173 57.175 56.100 -0.163 0.000 0.968 419 R CB -0.722 29.476 30.300 -0.171 0.000 0.861 419 R HN 0.436 nan 8.270 nan 0.000 0.440 420 I N 0.707 121.137 120.570 -0.234 0.000 2.394 420 I HA -0.233 3.937 4.170 0.000 0.000 0.251 420 I C 2.494 178.507 176.117 -0.173 0.000 1.136 420 I CA 1.052 62.186 61.300 -0.276 0.000 1.425 420 I CB -0.145 37.645 38.000 -0.351 0.000 1.079 420 I HN 0.123 nan 8.210 nan 0.000 0.425 421 K N 1.304 121.632 120.400 -0.120 0.000 2.148 421 K HA -0.236 4.085 4.320 0.000 0.000 0.204 421 K C 2.138 178.703 176.600 -0.058 0.000 1.050 421 K CA 1.415 57.666 56.287 -0.059 0.000 0.942 421 K CB 0.116 32.596 32.500 -0.034 0.000 0.724 421 K HN -0.012 nan 8.250 nan 0.000 0.446 422 K N 0.112 120.466 120.400 -0.078 0.000 2.137 422 K HA -0.025 4.295 4.320 0.000 0.000 0.202 422 K C 1.646 178.204 176.600 -0.070 0.000 1.052 422 K CA 1.798 58.046 56.287 -0.065 0.000 0.961 422 K CB 0.050 32.510 32.500 -0.067 0.000 0.741 422 K HN 0.266 nan 8.250 nan 0.000 0.452 423 T N -2.620 111.876 114.554 -0.098 0.000 2.990 423 T HA 0.225 4.575 4.350 0.000 0.000 0.250 423 T C 0.168 174.809 174.700 -0.098 0.000 1.041 423 T CA -0.330 61.712 62.100 -0.098 0.000 1.010 423 T CB 0.161 68.956 68.868 -0.122 0.000 1.003 423 T HN -0.040 nan 8.240 nan 0.000 0.499 424 E N 2.619 122.753 120.200 -0.109 0.000 3.406 424 E HA 0.212 4.562 4.350 0.000 0.000 0.210 424 E C 0.712 177.288 176.600 -0.040 0.000 1.167 424 E CA -0.043 56.309 56.400 -0.080 0.000 1.132 424 E CB 0.798 30.420 29.700 -0.129 0.000 1.309 424 E HN 0.624 nan 8.360 nan 0.000 0.424 425 T N -1.879 112.660 114.554 -0.025 0.000 3.007 425 T HA -0.052 4.298 4.350 0.000 0.000 0.270 425 T C 1.229 175.937 174.700 0.014 0.000 1.107 425 T CA 0.609 62.706 62.100 -0.005 0.000 1.118 425 T CB 0.227 69.092 68.868 -0.006 0.000 0.889 425 T HN 0.087 nan 8.240 nan 0.000 0.506 426 E N 1.418 121.625 120.200 0.012 0.000 2.435 426 E HA 0.039 4.389 4.350 0.000 0.000 0.195 426 E C 0.231 176.866 176.600 0.058 0.000 1.029 426 E CA 0.363 56.778 56.400 0.026 0.000 0.865 426 E CB -0.054 29.649 29.700 0.006 0.000 0.833 426 E HN 0.462 nan 8.360 nan 0.000 0.510 427 T N 1.190 115.770 114.554 0.043 0.000 2.794 427 T HA 0.110 4.460 4.350 0.000 0.000 0.296 427 T C 0.089 174.912 174.700 0.205 0.000 0.949 427 T CA -0.027 62.119 62.100 0.077 0.000 1.101 427 T CB 1.324 70.140 68.868 -0.087 0.000 0.905 427 T HN -0.139 nan 8.240 nan 0.000 0.516 428 S N 4.294 120.241 115.700 0.412 0.000 2.439 428 S HA 0.388 4.858 4.470 0.000 0.000 0.282 428 S C -0.087 174.735 174.600 0.370 0.000 1.170 428 S CA -0.856 57.514 58.200 0.284 0.000 1.054 428 S CB -0.374 62.891 63.200 0.109 0.000 0.956 428 S HN 0.505 nan 8.310 nan 0.000 0.490 429 L N 5.998 127.385 121.223 0.273 0.000 2.276 429 L HA 0.350 4.690 4.340 0.000 0.000 0.286 429 L C 0.862 177.876 176.870 0.239 0.000 1.061 429 L CA -0.872 54.164 54.840 0.326 0.000 0.807 429 L CB 0.702 42.923 42.059 0.270 0.000 1.177 429 L HN 0.671 nan 8.230 nan 0.000 0.429 430 H N 5.783 124.959 119.070 0.176 0.000 2.964 430 H HA 0.050 4.606 4.556 0.000 0.000 0.328 430 H C -1.832 173.544 175.328 0.081 0.000 1.030 430 H CA -1.319 54.784 56.048 0.091 0.000 1.445 430 H CB 1.663 31.460 29.762 0.058 0.000 1.449 430 H HN 0.375 nan 8.280 nan 0.000 0.581 431 P HA -0.186 nan 4.420 nan 0.000 0.216 431 P C 1.768 179.163 177.300 0.159 0.000 1.150 431 P CA 0.644 63.775 63.100 0.051 0.000 0.837 431 P CB 0.264 31.922 31.700 -0.070 0.000 0.786 432 L N -1.145 120.289 121.223 0.351 0.000 2.017 432 L HA -0.130 4.210 4.340 0.000 0.000 0.208 432 L C 1.993 178.889 176.870 0.044 0.000 1.073 432 L CA 1.941 56.880 54.840 0.164 0.000 0.745 432 L CB -1.443 40.682 42.059 0.109 0.000 0.894 432 L HN -0.162 nan 8.230 nan 0.000 0.432 433 L N -0.515 120.751 121.223 0.073 0.000 2.093 433 L HA -0.149 4.191 4.340 0.000 0.000 0.208 433 L C 2.620 179.442 176.870 -0.081 0.000 1.085 433 L CA 1.346 56.150 54.840 -0.060 0.000 0.755 433 L CB -1.492 40.636 42.059 0.114 0.000 0.904 433 L HN 0.362 nan 8.230 nan 0.000 0.435 434 Q N -0.302 119.576 119.800 0.130 0.000 2.096 434 Q HA -0.204 4.136 4.340 0.000 0.000 0.204 434 Q C 2.160 178.199 176.000 0.065 0.000 0.982 434 Q CA 1.127 57.027 55.803 0.163 0.000 0.850 434 Q CB -0.212 28.616 28.738 0.149 0.000 0.901 434 Q HN 0.497 nan 8.270 nan 0.000 0.422 435 E N 0.422 120.630 120.200 0.013 0.000 2.085 435 E HA -0.125 4.225 4.350 0.000 0.000 0.194 435 E C 2.168 178.715 176.600 -0.088 0.000 0.994 435 E CA 0.641 57.028 56.400 -0.021 0.000 0.801 435 E CB -0.200 29.490 29.700 -0.018 0.000 0.743 435 E HN 0.402 nan 8.360 nan 0.000 0.453 436 I N -0.054 120.405 120.570 -0.186 0.000 2.142 436 I HA -0.305 3.865 4.170 0.000 0.000 0.240 436 I C 2.211 178.170 176.117 -0.263 0.000 1.078 436 I CA 1.343 62.467 61.300 -0.294 0.000 1.343 436 I CB -0.454 37.320 38.000 -0.376 0.000 1.046 436 I HN 0.133 nan 8.210 nan 0.000 0.405 437 Y N 0.729 121.027 120.300 -0.005 0.000 2.352 437 Y HA -0.097 4.453 4.550 0.000 0.000 0.292 437 Y C 1.521 177.412 175.900 -0.015 0.000 1.136 437 Y CA 0.186 58.277 58.100 -0.014 0.000 1.227 437 Y CB -0.196 38.270 38.460 0.011 0.000 0.991 437 Y HN 0.043 nan 8.280 nan 0.000 0.545 438 K N 2.053 122.515 120.400 0.103 0.000 2.447 438 K HA -0.112 4.209 4.320 0.000 0.000 0.281 438 K C -0.621 176.008 176.600 0.049 0.000 1.031 438 K CA 0.226 56.556 56.287 0.071 0.000 1.019 438 K CB 0.073 32.600 32.500 0.045 0.000 0.918 438 K HN 0.261 nan 8.250 nan 0.000 0.476 439 D N 2.830 123.270 120.400 0.067 0.000 2.737 439 D HA -0.241 4.400 4.640 0.000 0.000 0.238 439 D C -0.197 176.169 176.300 0.110 0.000 1.157 439 D CA 0.984 55.033 54.000 0.081 0.000 0.694 439 D CB -0.680 40.166 40.800 0.077 0.000 1.021 439 D HN 0.606 nan 8.370 nan 0.000 0.420 440 M N 0.000 119.670 119.600 0.116 0.000 2.572 440 M HA 0.000 4.480 4.480 0.000 0.000 0.227 440 M CA 0.000 55.405 55.300 0.175 0.000 0.988 440 M CB 0.000 32.684 32.600 0.141 0.000 1.302 440 M HN 0.000 nan 8.290 nan 0.000 0.411