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 2rko_1_A DATA FIRST_RESID 129 DATA SEQUENCE NVKWEDVAGL EGAKEALKEA VILPVKFPHL FKGNRKPTSG ILLYGPPGTG DATA SEQUENCE KSYLAKAVAT EANSTFFSVS SSDLVSXXXG ESEKLVKQLF AMARENKPSI DATA SEQUENCE IFIDEVDALT XXXXXXXXXA SRRIKTELLV QMNGVXXXXQ GVLVLGATNI DATA SEQUENCE PWQLDSAIRR RFERRIYIPL PDLAARTTMF EINVGDTPCV LTKEDYRTLG DATA SEQUENCE AMTEGYSGSD IAVVVKDALM QPIRKIQSAT HFKDVXXXXX XXXXLTPCSP DATA SEQUENCE GDDGAIEMSW TDIEADELKE PDLTIKDFLK AIKSTRPTVN EDDLLKQEQF DATA SEQUENCE TRDFG 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 129 N HA 0.000 nan 4.740 nan 0.000 0.220 129 N C 0.000 175.357 175.510 -0.255 0.000 1.280 129 N CA 0.000 52.855 53.050 -0.324 0.000 0.885 129 N CB 0.000 38.117 38.487 -0.616 0.000 1.341 130 V N 2.267 122.029 119.914 -0.254 0.000 2.581 130 V HA 0.535 4.655 4.120 0.001 0.000 0.303 130 V C -0.245 175.805 176.094 -0.074 0.000 1.041 130 V CA -0.654 61.564 62.300 -0.136 0.000 0.907 130 V CB 2.146 33.917 31.823 -0.086 0.000 0.994 130 V HN 0.028 nan 8.190 nan 0.000 0.442 131 K N 2.261 122.639 120.400 -0.037 0.000 2.207 131 K HA 0.256 4.577 4.320 0.001 0.000 0.255 131 K C 0.536 177.185 176.600 0.082 0.000 0.941 131 K CA -0.681 55.618 56.287 0.019 0.000 0.825 131 K CB 2.002 34.501 32.500 -0.002 0.000 1.119 131 K HN 0.867 nan 8.250 nan 0.000 0.430 132 W N 4.093 125.352 121.300 -0.068 0.000 2.305 132 W HA -0.329 4.331 4.660 0.001 0.000 0.308 132 W C 1.406 177.900 176.519 -0.041 0.000 1.226 132 W CA 2.567 59.880 57.345 -0.052 0.000 1.253 132 W CB 0.291 29.724 29.460 -0.046 0.000 1.146 132 W HN 0.852 nan 8.180 nan 0.000 0.507 133 E N 0.168 120.395 120.200 0.045 0.000 2.208 133 E HA -0.309 4.042 4.350 0.001 0.000 0.202 133 E C 1.318 177.837 176.600 -0.136 0.000 1.014 133 E CA 2.013 58.383 56.400 -0.050 0.000 0.819 133 E CB -0.943 28.755 29.700 -0.004 0.000 0.735 133 E HN 0.379 nan 8.360 nan 0.000 0.469 134 D N 0.645 120.964 120.400 -0.136 0.000 2.431 134 D HA -0.009 4.632 4.640 0.001 0.000 0.213 134 D C 1.638 177.829 176.300 -0.182 0.000 1.130 134 D CA -0.109 53.806 54.000 -0.141 0.000 0.834 134 D CB 0.490 41.229 40.800 -0.102 0.000 0.985 134 D HN 0.189 nan 8.370 nan 0.000 0.504 135 V N 0.716 120.462 119.914 -0.279 0.000 3.141 135 V HA -0.035 4.086 4.120 0.001 0.000 0.265 135 V C 2.420 178.315 176.094 -0.331 0.000 1.126 135 V CA 1.308 63.428 62.300 -0.300 0.000 1.141 135 V CB -0.408 31.177 31.823 -0.395 0.000 0.743 135 V HN 0.305 nan 8.190 nan 0.000 0.492 136 A N 0.588 123.196 122.820 -0.353 0.000 1.900 136 A HA -0.323 3.997 4.320 0.001 0.000 0.225 136 A C 2.533 180.001 177.584 -0.193 0.000 1.414 136 A CA 2.921 54.789 52.037 -0.281 0.000 0.702 136 A CB -1.841 17.040 19.000 -0.198 0.000 0.845 136 A HN 1.081 nan 8.150 nan 0.000 0.478 137 G N 0.617 109.333 108.800 -0.140 0.000 3.697 137 G HA2 -0.376 3.584 3.960 0.001 0.000 0.307 137 G HA3 -0.376 3.584 3.960 0.001 0.000 0.307 137 G C 0.680 175.525 174.900 -0.091 0.000 1.169 137 G CA 1.626 46.668 45.100 -0.097 0.000 1.169 137 G HN 1.044 nan 8.290 nan 0.000 1.307 138 L N 1.347 122.506 121.223 -0.106 0.000 2.737 138 L HA 0.125 4.466 4.340 0.001 0.000 0.279 138 L C 0.384 177.209 176.870 -0.075 0.000 1.200 138 L CA 0.456 55.233 54.840 -0.105 0.000 0.952 138 L CB -0.848 41.137 42.059 -0.124 0.000 1.240 138 L HN 0.327 nan 8.230 nan 0.000 0.486 139 E N 2.952 123.122 120.200 -0.050 0.000 2.223 139 E HA 0.285 4.635 4.350 0.001 0.000 0.282 139 E C 1.097 177.702 176.600 0.008 0.000 1.046 139 E CA 0.441 56.831 56.400 -0.016 0.000 0.857 139 E CB 1.097 30.800 29.700 0.004 0.000 1.055 139 E HN 0.800 nan 8.360 nan 0.000 0.409 140 G N 2.870 111.680 108.800 0.017 0.000 2.333 140 G HA2 -0.155 3.806 3.960 0.001 0.000 0.296 140 G HA3 -0.155 3.806 3.960 0.001 0.000 0.296 140 G C 0.559 175.490 174.900 0.052 0.000 1.059 140 G CA 0.582 45.709 45.100 0.046 0.000 1.050 140 G HN 0.668 nan 8.290 nan 0.000 0.508 141 A N -0.596 122.242 122.820 0.031 0.000 1.535 141 A HA 0.488 4.808 4.320 0.001 0.000 0.215 141 A C 1.710 179.333 177.584 0.064 0.000 1.813 141 A CA 1.405 53.468 52.037 0.044 0.000 1.373 141 A CB -0.299 18.694 19.000 -0.011 0.000 1.304 141 A HN 0.488 nan 8.150 nan 0.000 0.391 142 K N 0.349 120.743 120.400 -0.009 0.000 2.059 142 K HA -0.289 4.031 4.320 0.001 0.000 0.212 142 K C 1.867 178.544 176.600 0.128 0.000 1.050 142 K CA 2.254 58.507 56.287 -0.056 0.000 0.927 142 K CB -0.102 32.235 32.500 -0.272 0.000 0.714 142 K HN 0.423 nan 8.250 nan 0.000 0.447 143 E N 0.249 120.498 120.200 0.082 0.000 2.021 143 E HA -0.217 4.133 4.350 0.001 0.000 0.200 143 E C 1.714 178.403 176.600 0.148 0.000 1.015 143 E CA 1.976 58.446 56.400 0.116 0.000 0.824 143 E CB -0.495 29.251 29.700 0.077 0.000 0.762 143 E HN 0.381 nan 8.360 nan 0.000 0.454 144 A N 0.731 123.630 122.820 0.132 0.000 1.896 144 A HA -0.258 4.062 4.320 0.001 0.000 0.220 144 A C 2.437 180.113 177.584 0.152 0.000 1.206 144 A CA 2.130 54.249 52.037 0.137 0.000 0.647 144 A CB -1.125 17.957 19.000 0.137 0.000 0.828 144 A HN 0.392 nan 8.150 nan 0.000 0.455 145 L N -0.130 121.208 121.223 0.192 0.000 2.046 145 L HA -0.261 4.080 4.340 0.001 0.000 0.208 145 L C 2.718 179.670 176.870 0.136 0.000 1.077 145 L CA 2.046 56.996 54.840 0.185 0.000 0.747 145 L CB -0.705 41.523 42.059 0.282 0.000 0.896 145 L HN 0.710 nan 8.230 nan 0.000 0.432 146 K N 0.795 121.331 120.400 0.226 0.000 2.001 146 K HA -0.250 4.071 4.320 0.001 0.000 0.214 146 K C 1.697 178.342 176.600 0.075 0.000 1.050 146 K CA 2.057 58.438 56.287 0.157 0.000 0.934 146 K CB -0.399 32.248 32.500 0.244 0.000 0.718 146 K HN 0.358 nan 8.250 nan 0.000 0.443 147 E N 0.700 120.963 120.200 0.103 0.000 2.028 147 E HA -0.121 4.230 4.350 0.001 0.000 0.190 147 E C 2.282 178.933 176.600 0.086 0.000 0.984 147 E CA 1.001 57.458 56.400 0.096 0.000 0.800 147 E CB -0.203 29.563 29.700 0.111 0.000 0.758 147 E HN 0.540 nan 8.360 nan 0.000 0.448 148 A N 0.763 123.637 122.820 0.090 0.000 1.933 148 A HA -0.103 4.217 4.320 0.001 0.000 0.218 148 A C 2.312 179.915 177.584 0.032 0.000 1.175 148 A CA 1.296 53.382 52.037 0.083 0.000 0.628 148 A CB -0.126 18.938 19.000 0.106 0.000 0.814 148 A HN 0.130 nan 8.150 nan 0.000 0.444 149 V N -1.190 118.726 119.914 0.005 0.000 2.911 149 V HA 0.079 4.200 4.120 0.001 0.000 0.237 149 V C 2.196 178.225 176.094 -0.108 0.000 1.156 149 V CA 0.826 63.099 62.300 -0.045 0.000 1.180 149 V CB -0.218 31.584 31.823 -0.036 0.000 0.932 149 V HN 0.473 nan 8.190 nan 0.000 0.483 150 I N -0.098 120.399 120.570 -0.121 0.000 2.235 150 I HA -0.150 4.020 4.170 0.001 0.000 0.241 150 I C 2.381 178.381 176.117 -0.194 0.000 1.085 150 I CA 1.100 62.294 61.300 -0.176 0.000 1.378 150 I CB -0.297 37.586 38.000 -0.194 0.000 1.076 150 I HN 0.297 nan 8.210 nan 0.000 0.415 151 L N 2.216 123.360 121.223 -0.132 0.000 2.043 151 L HA -0.141 4.199 4.340 0.001 0.000 0.212 151 L C -0.601 176.147 176.870 -0.203 0.000 1.075 151 L CA 2.531 57.285 54.840 -0.143 0.000 0.752 151 L CB -1.795 40.285 42.059 0.037 0.000 0.891 151 L HN 0.077 nan 8.230 nan 0.000 0.432 152 P HA -0.142 nan 4.420 nan 0.000 0.214 152 P C 2.163 179.247 177.300 -0.361 0.000 1.162 152 P CA 1.639 64.428 63.100 -0.518 0.000 0.879 152 P CB -0.172 31.128 31.700 -0.666 0.000 0.786 153 V N -0.218 119.530 119.914 -0.277 0.000 2.295 153 V HA -0.142 3.979 4.120 0.001 0.000 0.246 153 V C 1.070 177.033 176.094 -0.219 0.000 1.049 153 V CA 1.523 63.703 62.300 -0.200 0.000 1.024 153 V CB -1.091 30.640 31.823 -0.153 0.000 0.648 153 V HN -0.079 nan 8.190 nan 0.000 0.447 154 K N 2.499 122.694 120.400 -0.342 0.000 2.253 154 K HA 0.034 4.354 4.320 0.001 0.000 0.273 154 K C -0.329 175.670 176.600 -1.003 0.000 1.118 154 K CA 0.153 56.104 56.287 -0.560 0.000 1.100 154 K CB -1.905 30.137 32.500 -0.763 0.000 0.932 154 K HN 0.560 nan 8.250 nan 0.000 0.433 155 F N 1.776 121.789 119.950 0.107 0.000 2.166 155 F HA -0.165 4.363 4.527 0.001 0.000 0.274 155 F C -1.986 173.958 175.800 0.240 0.000 1.057 155 F CA -0.553 57.583 58.000 0.227 0.000 1.006 155 F CB -1.468 37.741 39.000 0.349 0.000 1.376 155 F HN 0.497 nan 8.300 nan 0.000 0.773 156 P HA -0.118 nan 4.420 nan 0.000 0.245 156 P C 1.580 179.090 177.300 0.351 0.000 1.206 156 P CA 1.605 64.818 63.100 0.189 0.000 0.781 156 P CB -0.256 31.450 31.700 0.009 0.000 0.994 157 H N 0.618 119.855 119.070 0.279 0.000 2.492 157 H HA -0.067 4.490 4.556 0.001 0.000 0.296 157 H C 1.313 176.776 175.328 0.224 0.000 1.095 157 H CA 0.690 56.865 56.048 0.211 0.000 1.281 157 H CB -1.374 28.475 29.762 0.145 0.000 1.374 157 H HN 0.179 nan 8.280 nan 0.000 0.545 158 L N -0.175 120.875 121.223 -0.288 0.000 2.622 158 L HA 0.012 4.352 4.340 0.001 0.000 0.233 158 L C 0.207 176.950 176.870 -0.210 0.000 1.156 158 L CA 0.302 54.990 54.840 -0.253 0.000 0.866 158 L CB -0.398 41.526 42.059 -0.225 0.000 0.980 158 L HN 0.051 nan 8.230 nan 0.000 0.448 159 F N 0.273 120.200 119.950 -0.038 0.000 2.627 159 F HA 0.354 4.882 4.527 0.001 0.000 0.329 159 F C 0.595 176.402 175.800 0.012 0.000 1.378 159 F CA -0.673 57.324 58.000 -0.004 0.000 1.134 159 F CB 0.247 39.251 39.000 0.006 0.000 1.229 159 F HN -0.165 nan 8.300 nan 0.000 0.537 160 K N 0.247 120.707 120.400 0.100 0.000 2.123 160 K HA 0.693 5.013 4.320 0.001 0.000 0.259 160 K C 0.810 177.436 176.600 0.043 0.000 0.960 160 K CA 0.266 56.599 56.287 0.078 0.000 0.872 160 K CB 1.303 33.847 32.500 0.072 0.000 1.079 160 K HN 0.484 nan 8.250 nan 0.000 0.440 161 G N 2.209 111.036 108.800 0.044 0.000 2.525 161 G HA2 -0.342 3.619 3.960 0.001 0.000 0.248 161 G HA3 -0.342 3.619 3.960 0.001 0.000 0.248 161 G C 0.300 175.218 174.900 0.029 0.000 1.238 161 G CA 0.232 45.349 45.100 0.028 0.000 0.926 161 G HN 0.876 nan 8.290 nan 0.000 0.574 162 N N 0.426 119.136 118.700 0.016 0.000 2.588 162 N HA -0.065 4.675 4.740 0.001 0.000 0.190 162 N C 1.193 176.714 175.510 0.019 0.000 1.094 162 N CA 0.446 53.505 53.050 0.016 0.000 0.921 162 N CB -0.045 38.447 38.487 0.008 0.000 0.959 162 N HN 0.322 nan 8.380 nan 0.000 0.448 163 R N 2.271 122.777 120.500 0.011 0.000 2.891 163 R HA 0.041 4.381 4.340 0.001 0.000 0.248 163 R C -0.302 176.071 176.300 0.121 0.000 1.439 163 R CA -0.253 55.847 56.100 0.000 0.000 1.288 163 R CB 0.198 30.424 30.300 -0.123 0.000 1.212 163 R HN 0.103 nan 8.270 nan 0.000 0.605 164 K N 2.512 122.994 120.400 0.135 0.000 2.276 164 K HA 0.307 4.627 4.320 0.001 0.000 0.283 164 K C -2.367 174.400 176.600 0.277 0.000 1.044 164 K CA -1.786 54.605 56.287 0.174 0.000 0.944 164 K CB 0.944 33.506 32.500 0.103 0.000 1.012 164 K HN 0.050 nan 8.250 nan 0.000 0.472 165 P HA 0.074 nan 4.420 nan 0.000 0.285 165 P C -0.553 176.798 177.300 0.086 0.000 1.282 165 P CA -0.296 62.893 63.100 0.148 0.000 0.778 165 P CB 0.100 31.644 31.700 -0.261 0.000 1.222 166 T N -0.113 114.461 114.554 0.033 0.000 2.780 166 T HA 0.173 4.524 4.350 0.001 0.000 0.294 166 T C 1.243 175.955 174.700 0.019 0.000 0.949 166 T CA -0.167 61.961 62.100 0.047 0.000 1.074 166 T CB 0.356 69.260 68.868 0.060 0.000 0.910 166 T HN 0.179 nan 8.240 nan 0.000 0.501 167 S N 2.380 118.094 115.700 0.023 0.000 2.329 167 S HA 0.211 4.681 4.470 0.001 0.000 0.215 167 S C 1.227 175.828 174.600 0.002 0.000 1.031 167 S CA 0.318 58.517 58.200 -0.002 0.000 0.985 167 S CB -0.082 63.106 63.200 -0.021 0.000 0.917 167 S HN 0.911 nan 8.310 nan 0.000 0.441 168 G N 0.964 109.776 108.800 0.021 0.000 2.591 168 G HA2 0.613 4.574 3.960 0.001 0.000 0.306 168 G HA3 0.613 4.574 3.960 0.001 0.000 0.306 168 G C -1.231 173.824 174.900 0.258 0.000 1.334 168 G CA -0.505 44.647 45.100 0.086 0.000 0.981 168 G HN 0.129 nan 8.290 nan 0.000 0.491 169 I N 2.378 123.151 120.570 0.338 0.000 2.382 169 I HA 0.303 4.473 4.170 0.001 0.000 0.286 169 I C -0.566 175.716 176.117 0.277 0.000 1.002 169 I CA -1.008 60.466 61.300 0.290 0.000 1.135 169 I CB 1.286 39.408 38.000 0.205 0.000 1.288 169 I HN 0.288 nan 8.210 nan 0.000 0.448 170 L N 7.764 129.084 121.223 0.162 0.000 2.305 170 L HA 0.450 4.791 4.340 0.001 0.000 0.281 170 L C -0.634 176.289 176.870 0.088 0.000 1.085 170 L CA 0.045 54.813 54.840 -0.119 0.000 0.813 170 L CB 0.726 42.598 42.059 -0.312 0.000 1.157 170 L HN 0.392 nan 8.230 nan 0.000 0.436 171 L N 7.104 128.372 121.223 0.075 0.000 2.282 171 L HA 0.492 4.833 4.340 0.001 0.000 0.288 171 L C -0.954 176.007 176.870 0.152 0.000 1.033 171 L CA -0.726 54.213 54.840 0.165 0.000 0.807 171 L CB 0.926 43.072 42.059 0.145 0.000 1.209 171 L HN 0.703 nan 8.230 nan 0.000 0.423 172 Y N 1.172 121.446 120.300 -0.043 0.000 2.562 172 Y HA 0.949 5.499 4.550 0.000 0.000 0.345 172 Y C -0.126 175.798 175.900 0.040 0.000 1.045 172 Y CA -0.847 57.188 58.100 -0.109 0.000 1.028 172 Y CB 2.322 40.624 38.460 -0.264 0.000 1.297 172 Y HN 0.667 nan 8.280 nan 0.000 0.463 173 G N 1.074 109.812 108.800 -0.103 0.000 2.337 173 G HA2 0.295 4.256 3.960 0.001 0.000 0.298 173 G HA3 0.295 4.256 3.960 0.001 0.000 0.298 173 G C -3.553 171.342 174.900 -0.008 0.000 1.335 173 G CA -1.227 43.846 45.100 -0.045 0.000 0.875 173 G HN 0.514 nan 8.290 nan 0.000 0.579 174 P HA 0.252 nan 4.420 nan 0.000 0.268 174 P C -2.457 174.835 177.300 -0.014 0.000 1.204 174 P CA -0.721 62.400 63.100 0.036 0.000 0.768 174 P CB 0.373 32.106 31.700 0.055 0.000 0.842 175 P HA -0.029 nan 4.420 nan 0.000 0.268 175 P C 0.676 177.956 177.300 -0.032 0.000 1.208 175 P CA 0.936 64.016 63.100 -0.033 0.000 0.777 175 P CB -0.005 31.680 31.700 -0.025 0.000 0.875 176 G N 1.590 110.363 108.800 -0.045 0.000 2.324 176 G HA2 -0.177 3.783 3.960 0.001 0.000 0.292 176 G HA3 -0.177 3.783 3.960 0.001 0.000 0.292 176 G C 0.315 175.190 174.900 -0.041 0.000 1.079 176 G CA 0.282 45.356 45.100 -0.043 0.000 1.026 176 G HN 0.566 nan 8.290 nan 0.000 0.506 177 T N -1.030 113.486 114.554 -0.064 0.000 3.145 177 T HA 0.464 4.814 4.350 0.001 0.000 0.281 177 T C 2.027 176.681 174.700 -0.075 0.000 1.003 177 T CA 1.085 63.146 62.100 -0.065 0.000 0.901 177 T CB 0.648 69.462 68.868 -0.090 0.000 1.112 177 T HN 2.026 nan 8.240 nan 0.000 0.535 178 G N 2.984 111.708 108.800 -0.126 0.000 2.189 178 G HA2 -0.416 3.544 3.960 0.001 0.000 0.267 178 G HA3 -0.416 3.544 3.960 0.001 0.000 0.267 178 G C 1.040 175.816 174.900 -0.205 0.000 0.975 178 G CA 1.003 45.968 45.100 -0.225 0.000 0.644 178 G HN 0.568 nan 8.290 nan 0.000 0.537 179 K N 1.025 121.355 120.400 -0.117 0.000 2.285 179 K HA -0.323 3.997 4.320 0.001 0.000 0.214 179 K C 2.364 178.867 176.600 -0.162 0.000 1.015 179 K CA 2.740 58.991 56.287 -0.060 0.000 0.930 179 K CB -1.559 30.954 32.500 0.022 0.000 0.887 179 K HN 0.655 nan 8.250 nan 0.000 0.486 180 S N 0.009 115.557 115.700 -0.254 0.000 2.356 180 S HA -0.135 4.336 4.470 0.001 0.000 0.223 180 S C 2.037 176.417 174.600 -0.366 0.000 1.032 180 S CA 1.506 59.427 58.200 -0.465 0.000 1.005 180 S CB -0.591 62.420 63.200 -0.315 0.000 0.867 180 S HN 0.418 nan 8.310 nan 0.000 0.449 181 Y N 0.844 121.029 120.300 -0.191 0.000 2.184 181 Y HA -0.038 4.512 4.550 0.001 0.000 0.290 181 Y C 2.569 178.368 175.900 -0.167 0.000 1.129 181 Y CA 0.102 58.095 58.100 -0.180 0.000 1.144 181 Y CB -0.382 38.009 38.460 -0.116 0.000 0.995 181 Y HN 0.156 nan 8.280 nan 0.000 0.513 182 L N 0.983 122.234 121.223 0.046 0.000 2.021 182 L HA -0.283 4.058 4.340 0.001 0.000 0.215 182 L C 2.416 179.307 176.870 0.036 0.000 1.074 182 L CA 2.117 56.997 54.840 0.066 0.000 0.760 182 L CB -1.408 40.675 42.059 0.040 0.000 0.889 182 L HN 0.210 nan 8.230 nan 0.000 0.433 183 A N -0.901 121.853 122.820 -0.110 0.000 1.877 183 A HA -0.281 4.040 4.320 0.001 0.000 0.216 183 A C 2.486 180.014 177.584 -0.093 0.000 1.186 183 A CA 2.060 54.044 52.037 -0.088 0.000 0.620 183 A CB -0.603 18.148 19.000 -0.416 0.000 0.822 183 A HN 0.497 nan 8.150 nan 0.000 0.443 184 K N -0.527 119.597 120.400 -0.459 0.000 2.097 184 K HA -0.045 4.276 4.320 0.001 0.000 0.205 184 K C 2.168 178.505 176.600 -0.438 0.000 1.050 184 K CA 1.009 56.695 56.287 -1.003 0.000 0.938 184 K CB -0.286 31.612 32.500 -1.003 0.000 0.718 184 K HN 0.405 nan 8.250 nan 0.000 0.442 185 A N 0.642 123.357 122.820 -0.176 0.000 1.845 185 A HA -0.154 4.167 4.320 0.001 0.000 0.215 185 A C 2.194 179.714 177.584 -0.105 0.000 1.195 185 A CA 1.765 53.806 52.037 0.007 0.000 0.616 185 A CB -1.016 18.137 19.000 0.256 0.000 0.832 185 A HN 0.230 nan 8.150 nan 0.000 0.443 186 V N -0.115 119.700 119.914 -0.165 0.000 2.407 186 V HA -0.175 3.946 4.120 0.001 0.000 0.248 186 V C 2.761 178.616 176.094 -0.398 0.000 1.055 186 V CA 2.400 64.342 62.300 -0.598 0.000 1.049 186 V CB -0.801 30.837 31.823 -0.308 0.000 0.662 186 V HN 0.615 nan 8.190 nan 0.000 0.455 187 A N -0.989 121.731 122.820 -0.167 0.000 1.933 187 A HA -0.182 4.138 4.320 0.001 0.000 0.218 187 A C 2.327 179.841 177.584 -0.116 0.000 1.175 187 A CA 2.488 54.499 52.037 -0.043 0.000 0.628 187 A CB -1.016 18.134 19.000 0.250 0.000 0.814 187 A HN 0.562 nan 8.150 nan 0.000 0.444 188 T N -0.443 114.001 114.554 -0.183 0.000 2.701 188 T HA -0.110 4.241 4.350 0.001 0.000 0.263 188 T C 1.899 176.487 174.700 -0.186 0.000 1.040 188 T CA 1.295 63.297 62.100 -0.163 0.000 1.147 188 T CB -0.246 68.526 68.868 -0.159 0.000 0.865 188 T HN 0.430 nan 8.240 nan 0.000 0.426 189 E N 1.245 121.267 120.200 -0.297 0.000 2.097 189 E HA -0.120 4.231 4.350 0.001 0.000 0.196 189 E C 2.335 178.755 176.600 -0.301 0.000 1.000 189 E CA 1.217 57.396 56.400 -0.368 0.000 0.804 189 E CB -0.361 28.854 29.700 -0.807 0.000 0.740 189 E HN 0.472 nan 8.360 nan 0.000 0.454 190 A N 0.690 123.326 122.820 -0.306 0.000 2.216 190 A HA -0.137 4.184 4.320 0.001 0.000 0.214 190 A C 0.591 178.095 177.584 -0.134 0.000 1.160 190 A CA 0.884 52.792 52.037 -0.215 0.000 0.725 190 A CB -0.531 18.355 19.000 -0.190 0.000 0.784 190 A HN 0.418 nan 8.150 nan 0.000 0.472 191 N N -0.753 117.878 118.700 -0.115 0.000 2.708 191 N HA -0.163 4.577 4.740 0.001 0.000 0.249 191 N C 0.029 175.516 175.510 -0.038 0.000 1.097 191 N CA 0.897 53.906 53.050 -0.068 0.000 0.710 191 N CB -1.430 37.023 38.487 -0.057 0.000 1.032 191 N HN 0.748 nan 8.380 nan 0.000 0.551 192 S N -2.310 113.375 115.700 -0.025 0.000 2.681 192 S HA 0.710 5.181 4.470 0.001 0.000 0.299 192 S C 0.558 175.193 174.600 0.058 0.000 1.113 192 S CA -0.335 57.876 58.200 0.019 0.000 1.013 192 S CB 1.885 65.098 63.200 0.022 0.000 1.076 192 S HN 0.272 nan 8.310 nan 0.000 0.534 193 T N -0.657 113.957 114.554 0.100 0.000 2.868 193 T HA 0.520 4.871 4.350 0.001 0.000 0.292 193 T C -0.751 174.041 174.700 0.154 0.000 1.028 193 T CA -0.476 61.681 62.100 0.095 0.000 1.059 193 T CB 0.048 69.012 68.868 0.160 0.000 0.991 193 T HN 0.573 nan 8.240 nan 0.000 0.531 194 F N 2.142 121.957 119.950 -0.224 0.000 2.493 194 F HA 0.641 5.169 4.527 0.001 0.000 0.329 194 F C -1.764 173.800 175.800 -0.394 0.000 1.126 194 F CA -1.830 56.079 58.000 -0.152 0.000 0.937 194 F CB 1.299 40.218 39.000 -0.135 0.000 1.146 194 F HN 0.560 nan 8.300 nan 0.000 0.442 195 F N 4.223 123.862 119.950 -0.518 0.000 2.577 195 F HA 0.369 4.895 4.527 -0.000 0.000 0.344 195 F C 0.054 175.580 175.800 -0.456 0.000 1.145 195 F CA -0.721 57.079 58.000 -0.334 0.000 0.996 195 F CB 1.630 40.477 39.000 -0.254 0.000 1.248 195 F HN 0.364 nan 8.300 nan 0.000 0.447 196 S N 2.567 118.209 115.700 -0.097 0.000 2.654 196 S HA 0.889 5.359 4.470 0.001 0.000 0.283 196 S C -1.102 173.543 174.600 0.074 0.000 1.180 196 S CA -0.477 57.764 58.200 0.068 0.000 1.021 196 S CB 1.747 65.169 63.200 0.369 0.000 1.018 196 S HN 0.667 nan 8.310 nan 0.000 0.532 197 V N 2.252 122.190 119.914 0.041 0.000 2.950 197 V HA 0.597 4.718 4.120 0.001 0.000 0.295 197 V C -0.764 175.307 176.094 -0.037 0.000 1.297 197 V CA -0.446 61.862 62.300 0.013 0.000 0.962 197 V CB 1.942 33.760 31.823 -0.007 0.000 1.081 197 V HN 0.989 nan 8.190 nan 0.000 0.432 198 S N 3.799 119.493 115.700 -0.010 0.000 2.457 198 S HA 0.426 4.897 4.470 0.001 0.000 0.289 198 S C 1.255 175.830 174.600 -0.041 0.000 1.163 198 S CA 0.264 58.441 58.200 -0.038 0.000 1.078 198 S CB 1.583 64.782 63.200 -0.003 0.000 0.987 198 S HN 1.004 nan 8.310 nan 0.000 0.482 199 S N 4.124 119.784 115.700 -0.067 0.000 2.370 199 S HA -0.122 4.348 4.470 0.001 0.000 0.226 199 S C 2.138 176.717 174.600 -0.034 0.000 1.033 199 S CA 1.710 59.880 58.200 -0.050 0.000 1.011 199 S CB -0.565 62.594 63.200 -0.067 0.000 0.852 199 S HN 0.779 nan 8.310 nan 0.000 0.457 200 S N 2.121 117.799 115.700 -0.037 0.000 2.377 200 S HA -0.187 4.283 4.470 0.001 0.000 0.224 200 S C 1.421 176.014 174.600 -0.013 0.000 1.042 200 S CA 1.735 59.920 58.200 -0.024 0.000 1.086 200 S CB -0.716 62.471 63.200 -0.023 0.000 0.995 200 S HN 0.495 nan 8.310 nan 0.000 0.428 201 D N 0.317 120.713 120.400 -0.007 0.000 2.392 201 D HA 0.069 4.709 4.640 0.001 0.000 0.228 201 D C 1.320 177.622 176.300 0.003 0.000 1.003 201 D CA 0.265 54.266 54.000 0.002 0.000 0.917 201 D CB -0.055 40.751 40.800 0.011 0.000 0.890 201 D HN 0.186 nan 8.370 nan 0.000 0.532 202 L N -0.723 120.498 121.223 -0.002 0.000 2.467 202 L HA 0.064 4.404 4.340 0.001 0.000 0.213 202 L C 1.959 178.829 176.870 -0.001 0.000 1.053 202 L CA 0.471 55.312 54.840 0.002 0.000 0.847 202 L CB 0.287 42.347 42.059 0.002 0.000 1.075 202 L HN -0.166 nan 8.230 nan 0.000 0.479 203 V N -1.484 118.427 119.914 -0.006 0.000 2.407 203 V HA -0.073 4.048 4.120 0.001 0.000 0.245 203 V C 1.690 177.782 176.094 -0.004 0.000 1.041 203 V CA 1.039 63.335 62.300 -0.006 0.000 1.040 203 V CB -0.461 31.355 31.823 -0.011 0.000 0.671 203 V HN 0.393 nan 8.190 nan 0.000 0.455 209 E N 1.031 121.232 120.200 0.003 0.000 3.085 209 E HA 0.123 4.474 4.350 0.001 0.000 0.179 209 E C 1.507 178.111 176.600 0.005 0.000 0.951 209 E CA 0.665 57.067 56.400 0.003 0.000 1.326 209 E CB 0.737 30.439 29.700 0.003 0.000 1.043 209 E HN 0.433 nan 8.360 nan 0.000 0.457 210 S N -0.125 115.578 115.700 0.006 0.000 2.447 210 S HA -0.137 4.334 4.470 0.001 0.000 0.233 210 S C 1.748 176.355 174.600 0.010 0.000 1.006 210 S CA 0.992 59.198 58.200 0.010 0.000 0.957 210 S CB 0.032 63.238 63.200 0.009 0.000 0.773 210 S HN 0.297 nan 8.310 nan 0.000 0.507 211 E N 1.794 121.997 120.200 0.004 0.000 2.187 211 E HA -0.255 4.095 4.350 0.001 0.000 0.199 211 E C 1.747 178.349 176.600 0.003 0.000 1.004 211 E CA 1.428 57.828 56.400 -0.000 0.000 0.813 211 E CB -0.121 29.575 29.700 -0.007 0.000 0.736 211 E HN 0.694 nan 8.360 nan 0.000 0.468 212 K N -0.229 120.174 120.400 0.006 0.000 2.155 212 K HA -0.114 4.207 4.320 0.001 0.000 0.203 212 K C 2.120 178.733 176.600 0.022 0.000 1.052 212 K CA 0.558 56.851 56.287 0.010 0.000 0.948 212 K CB -0.036 32.469 32.500 0.008 0.000 0.728 212 K HN 0.060 nan 8.250 nan 0.000 0.448 213 L N 1.037 122.276 121.223 0.026 0.000 1.990 213 L HA -0.228 4.112 4.340 0.001 0.000 0.213 213 L C 2.296 179.200 176.870 0.056 0.000 1.072 213 L CA 1.545 56.408 54.840 0.037 0.000 0.755 213 L CB -0.872 41.207 42.059 0.034 0.000 0.889 213 L HN -0.050 nan 8.230 nan 0.000 0.432 214 V N -0.596 119.358 119.914 0.066 0.000 2.332 214 V HA -0.349 3.771 4.120 0.001 0.000 0.248 214 V C 2.471 178.664 176.094 0.165 0.000 1.055 214 V CA 1.848 64.225 62.300 0.130 0.000 1.038 214 V CB -0.648 31.238 31.823 0.104 0.000 0.651 214 V HN 0.488 nan 8.190 nan 0.000 0.450 215 K N -0.101 120.341 120.400 0.070 0.000 1.985 215 K HA -0.282 4.039 4.320 0.001 0.000 0.210 215 K C 2.291 178.929 176.600 0.063 0.000 1.047 215 K CA 1.989 58.301 56.287 0.043 0.000 0.932 215 K CB -0.349 32.153 32.500 0.003 0.000 0.716 215 K HN 0.514 nan 8.250 nan 0.000 0.439 216 Q N 1.186 121.013 119.800 0.044 0.000 2.077 216 Q HA -0.233 4.107 4.340 0.001 0.000 0.206 216 Q C 2.191 178.201 176.000 0.015 0.000 0.989 216 Q CA 1.537 57.358 55.803 0.030 0.000 0.853 216 Q CB -0.169 28.588 28.738 0.033 0.000 0.907 216 Q HN 0.221 nan 8.270 nan 0.000 0.418 217 L N -0.026 121.214 121.223 0.028 0.000 1.955 217 L HA -0.163 4.177 4.340 0.001 0.000 0.213 217 L C 2.050 178.791 176.870 -0.214 0.000 1.072 217 L CA 1.936 56.741 54.840 -0.059 0.000 0.755 217 L CB -0.850 41.187 42.059 -0.036 0.000 0.888 217 L HN 0.317 nan 8.230 nan 0.000 0.432 218 F N -0.135 119.706 119.950 -0.181 0.000 2.091 218 F HA -0.283 4.243 4.527 -0.001 0.000 0.299 218 F C 2.515 178.180 175.800 -0.224 0.000 1.103 218 F CA 1.723 59.596 58.000 -0.211 0.000 1.228 218 F CB -1.238 37.679 39.000 -0.140 0.000 0.984 218 F HN 0.253 nan 8.300 nan 0.000 0.477 219 A N 0.054 122.899 122.820 0.042 0.000 1.896 219 A HA -0.311 4.009 4.320 0.001 0.000 0.220 219 A C 2.227 179.754 177.584 -0.096 0.000 1.206 219 A CA 2.467 54.493 52.037 -0.019 0.000 0.647 219 A CB -0.738 18.259 19.000 -0.004 0.000 0.828 219 A HN 0.278 nan 8.150 nan 0.000 0.455 220 M N -0.895 118.605 119.600 -0.166 0.000 2.123 220 M HA -0.001 4.479 4.480 0.001 0.000 0.263 220 M C 2.581 178.629 176.300 -0.419 0.000 1.069 220 M CA 1.419 56.606 55.300 -0.187 0.000 1.133 220 M CB -1.872 30.699 32.600 -0.049 0.000 1.356 220 M HN 0.491 nan 8.290 nan 0.000 0.415 221 A N 0.574 122.841 122.820 -0.921 0.000 1.892 221 A HA -0.223 4.097 4.320 0.001 0.000 0.218 221 A C 2.350 179.724 177.584 -0.349 0.000 1.188 221 A CA 1.928 53.389 52.037 -0.961 0.000 0.631 221 A CB -0.673 17.732 19.000 -0.992 0.000 0.822 221 A HN 0.464 nan 8.150 nan 0.000 0.447 222 R N 0.160 120.526 120.500 -0.224 0.000 2.148 222 R HA -0.195 4.146 4.340 0.001 0.000 0.230 222 R C 1.805 178.064 176.300 -0.069 0.000 1.120 222 R CA 1.761 57.807 56.100 -0.090 0.000 0.902 222 R CB -0.692 29.586 30.300 -0.036 0.000 0.839 222 R HN 0.872 nan 8.270 nan 0.000 0.431 223 E N 1.174 121.337 120.200 -0.061 0.000 2.381 223 E HA -0.058 4.292 4.350 0.001 0.000 0.198 223 E C -0.485 176.116 176.600 0.002 0.000 1.204 223 E CA 0.325 56.712 56.400 -0.022 0.000 0.998 223 E CB -0.202 29.492 29.700 -0.010 0.000 1.080 223 E HN 0.172 nan 8.360 nan 0.000 0.481 224 N N 1.842 120.542 118.700 0.000 0.000 2.710 224 N HA 0.094 4.835 4.740 0.001 0.000 0.244 224 N C -0.995 174.549 175.510 0.058 0.000 1.321 224 N CA -0.270 52.816 53.050 0.060 0.000 0.758 224 N CB 0.892 39.477 38.487 0.163 0.000 1.284 224 N HN 0.123 nan 8.380 nan 0.000 0.530 225 K N -0.364 120.056 120.400 0.034 0.000 2.128 225 K HA -0.228 4.093 4.320 0.001 0.000 0.209 225 K C -2.541 174.070 176.600 0.018 0.000 1.577 225 K CA 0.580 56.883 56.287 0.026 0.000 0.659 225 K CB -1.786 30.733 32.500 0.032 0.000 0.684 225 K HN 0.264 nan 8.250 nan 0.000 0.906 226 P HA 0.110 nan 4.420 nan 0.000 0.271 226 P C -1.114 176.209 177.300 0.038 0.000 1.220 226 P CA 0.124 63.228 63.100 0.005 0.000 0.768 226 P CB 1.043 32.737 31.700 -0.011 0.000 0.848 227 S N 2.363 118.080 115.700 0.028 0.000 2.533 227 S HA 0.614 5.085 4.470 0.001 0.000 0.271 227 S C -0.767 173.850 174.600 0.028 0.000 1.143 227 S CA -0.892 57.359 58.200 0.085 0.000 0.891 227 S CB 0.801 64.079 63.200 0.130 0.000 1.105 227 S HN 0.195 nan 8.310 nan 0.000 0.468 228 I N 2.601 123.208 120.570 0.061 0.000 2.437 228 I HA 0.442 4.612 4.170 0.001 0.000 0.298 228 I C -0.437 175.614 176.117 -0.110 0.000 0.984 228 I CA -1.012 60.282 61.300 -0.011 0.000 1.214 228 I CB 1.271 39.300 38.000 0.049 0.000 1.365 228 I HN 0.561 nan 8.210 nan 0.000 0.469 229 I N 5.733 126.198 120.570 -0.175 0.000 2.362 229 I HA 0.241 4.412 4.170 0.001 0.000 0.289 229 I C -0.797 175.228 176.117 -0.153 0.000 0.994 229 I CA -0.475 60.664 61.300 -0.267 0.000 1.158 229 I CB 1.611 39.311 38.000 -0.500 0.000 1.315 229 I HN 0.399 nan 8.210 nan 0.000 0.451 230 F N 8.276 128.001 119.950 -0.375 0.000 2.385 230 F HA 0.487 5.015 4.527 0.002 0.000 0.360 230 F C -0.410 175.323 175.800 -0.112 0.000 1.122 230 F CA -0.824 57.051 58.000 -0.208 0.000 1.090 230 F CB 0.718 39.591 39.000 -0.212 0.000 1.150 230 F HN 0.165 nan 8.300 nan 0.000 0.472 231 I N 5.683 125.892 120.570 -0.601 0.000 2.337 231 I HA 0.156 4.327 4.170 0.001 0.000 0.285 231 I C -0.225 175.396 176.117 -0.828 0.000 1.041 231 I CA -0.571 60.424 61.300 -0.508 0.000 1.199 231 I CB 0.511 38.401 38.000 -0.184 0.000 1.370 231 I HN 0.492 nan 8.210 nan 0.000 0.470 232 D N 5.272 125.176 120.400 -0.826 0.000 2.345 232 D HA 0.088 4.729 4.640 0.001 0.000 0.247 232 D C 0.641 176.763 176.300 -0.297 0.000 1.108 232 D CA 0.425 54.062 54.000 -0.605 0.000 0.894 232 D CB 0.840 41.506 40.800 -0.222 0.000 1.203 232 D HN 0.581 nan 8.370 nan 0.000 0.430 233 E N 1.683 121.742 120.200 -0.235 0.000 2.340 233 E HA -0.223 4.128 4.350 0.001 0.000 0.240 233 E C 0.912 177.407 176.600 -0.175 0.000 1.154 233 E CA 0.485 56.780 56.400 -0.175 0.000 0.717 233 E CB -1.041 28.586 29.700 -0.121 0.000 1.250 233 E HN 0.357 nan 8.360 nan 0.000 0.386 234 V N -1.411 118.375 119.914 -0.213 0.000 2.332 234 V HA -0.338 3.782 4.120 0.001 0.000 0.248 234 V C 1.951 177.958 176.094 -0.147 0.000 1.055 234 V CA 2.323 64.523 62.300 -0.165 0.000 1.038 234 V CB -0.792 30.902 31.823 -0.214 0.000 0.651 234 V HN 0.574 nan 8.190 nan 0.000 0.450 235 D N 2.918 123.197 120.400 -0.201 0.000 2.191 235 D HA -0.219 4.422 4.640 0.001 0.000 0.195 235 D C 1.711 177.931 176.300 -0.133 0.000 1.003 235 D CA 1.901 55.781 54.000 -0.199 0.000 0.867 235 D CB -0.547 40.085 40.800 -0.281 0.000 0.926 235 D HN 0.675 nan 8.370 nan 0.000 0.450 236 A N -0.452 122.300 122.820 -0.114 0.000 2.261 236 A HA 0.218 4.539 4.320 0.001 0.000 0.208 236 A C 1.932 179.484 177.584 -0.054 0.000 1.223 236 A CA 0.002 51.993 52.037 -0.076 0.000 0.833 236 A CB -0.743 18.215 19.000 -0.071 0.000 0.830 236 A HN 0.312 nan 8.150 nan 0.000 0.483 237 L N -0.614 120.578 121.223 -0.051 0.000 2.044 237 L HA -0.055 4.285 4.340 0.001 0.000 0.205 237 L C 1.492 178.349 176.870 -0.021 0.000 1.075 237 L CA 0.932 55.755 54.840 -0.028 0.000 0.747 237 L CB -0.632 41.418 42.059 -0.015 0.000 0.903 237 L HN 0.302 nan 8.230 nan 0.000 0.435 249 S N -1.171 114.525 115.700 -0.006 0.000 3.102 249 S HA 0.159 4.629 4.470 0.001 0.000 0.265 249 S C 1.476 176.071 174.600 -0.008 0.000 1.072 249 S CA 0.676 58.871 58.200 -0.007 0.000 0.946 249 S CB -0.496 62.699 63.200 -0.008 0.000 0.901 249 S HN 0.319 nan 8.310 nan 0.000 0.437 250 R N 1.609 122.104 120.500 -0.008 0.000 2.170 250 R HA -0.014 4.327 4.340 0.001 0.000 0.242 250 R C 2.142 178.435 176.300 -0.013 0.000 1.145 250 R CA 1.286 57.381 56.100 -0.009 0.000 0.984 250 R CB -0.132 30.164 30.300 -0.007 0.000 0.869 250 R HN 0.287 nan 8.270 nan 0.000 0.455 251 R N 0.476 120.969 120.500 -0.012 0.000 2.070 251 R HA -0.124 4.216 4.340 0.001 0.000 0.233 251 R C 2.251 178.540 176.300 -0.018 0.000 1.137 251 R CA 1.112 57.203 56.100 -0.016 0.000 0.945 251 R CB -0.753 29.539 30.300 -0.013 0.000 0.845 251 R HN 0.264 nan 8.270 nan 0.000 0.430 252 I N 1.509 122.072 120.570 -0.012 0.000 2.076 252 I HA -0.276 3.895 4.170 0.001 0.000 0.237 252 I C 2.525 178.634 176.117 -0.013 0.000 1.059 252 I CA 1.236 62.531 61.300 -0.009 0.000 1.317 252 I CB -1.151 36.847 38.000 -0.003 0.000 1.037 252 I HN 0.223 nan 8.210 nan 0.000 0.398 253 K N 0.608 121.002 120.400 -0.011 0.000 2.032 253 K HA -0.265 4.055 4.320 0.001 0.000 0.218 253 K C 2.081 178.666 176.600 -0.024 0.000 1.054 253 K CA 2.855 59.136 56.287 -0.010 0.000 0.941 253 K CB -0.180 32.315 32.500 -0.008 0.000 0.720 253 K HN 0.306 nan 8.250 nan 0.000 0.449 254 T N 0.837 115.373 114.554 -0.029 0.000 2.607 254 T HA -0.215 4.135 4.350 0.001 0.000 0.267 254 T C 1.658 176.319 174.700 -0.065 0.000 1.049 254 T CA 1.879 63.953 62.100 -0.043 0.000 1.162 254 T CB -0.492 68.353 68.868 -0.037 0.000 0.863 254 T HN 0.421 nan 8.240 nan 0.000 0.424 255 E N 1.017 121.181 120.200 -0.060 0.000 2.086 255 E HA -0.180 4.170 4.350 0.001 0.000 0.205 255 E C 1.996 178.517 176.600 -0.131 0.000 1.027 255 E CA 1.204 57.555 56.400 -0.083 0.000 0.830 255 E CB -0.779 28.890 29.700 -0.052 0.000 0.751 255 E HN 0.331 nan 8.360 nan 0.000 0.456 256 L N 0.197 121.367 121.223 -0.089 0.000 1.970 256 L HA -0.115 4.226 4.340 0.001 0.000 0.212 256 L C 2.368 179.131 176.870 -0.179 0.000 1.071 256 L CA 1.876 56.657 54.840 -0.098 0.000 0.751 256 L CB -1.017 41.051 42.059 0.015 0.000 0.889 256 L HN 0.342 nan 8.230 nan 0.000 0.432 257 L N -1.356 119.797 121.223 -0.116 0.000 2.129 257 L HA -0.257 4.084 4.340 0.001 0.000 0.212 257 L C 2.376 179.146 176.870 -0.168 0.000 1.087 257 L CA 1.233 55.998 54.840 -0.126 0.000 0.757 257 L CB -0.702 41.309 42.059 -0.080 0.000 0.896 257 L HN 0.189 nan 8.230 nan 0.000 0.434 258 V N -1.344 118.463 119.914 -0.178 0.000 2.270 258 V HA -0.248 3.872 4.120 0.001 0.000 0.245 258 V C 2.492 178.409 176.094 -0.295 0.000 1.043 258 V CA 1.457 63.642 62.300 -0.191 0.000 1.014 258 V CB -0.545 31.184 31.823 -0.158 0.000 0.645 258 V HN 0.428 nan 8.190 nan 0.000 0.447 259 Q N -0.609 118.914 119.800 -0.462 0.000 2.124 259 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 259 Q C 2.197 177.673 176.000 -0.873 0.000 0.977 259 Q CA 1.744 57.037 55.803 -0.850 0.000 0.850 259 Q CB -0.294 27.546 28.738 -1.497 0.000 0.901 259 Q HN 0.624 nan 8.270 nan 0.000 0.429 260 M N 0.059 119.312 119.600 -0.579 0.000 2.200 260 M HA -0.098 4.383 4.480 0.001 0.000 0.265 260 M C 0.334 176.517 176.300 -0.194 0.000 1.066 260 M CA 0.047 55.192 55.300 -0.259 0.000 1.127 260 M CB -0.370 32.123 32.600 -0.179 0.000 1.379 260 M HN -0.003 nan 8.290 nan 0.000 0.420 261 N N 1.290 119.869 118.700 -0.202 0.000 1.920 261 N HA -0.065 4.676 4.740 0.001 0.000 0.307 261 N C 0.896 176.335 175.510 -0.117 0.000 1.305 261 N CA 1.413 54.376 53.050 -0.144 0.000 0.800 261 N CB 0.023 38.431 38.487 -0.132 0.000 1.035 261 N HN 0.538 nan 8.380 nan 0.000 0.498 262 G N 0.568 109.318 108.800 -0.084 0.000 5.059 262 G HA2 -0.311 3.650 3.960 0.001 0.000 0.336 262 G HA3 -0.311 3.650 3.960 0.001 0.000 0.336 262 G C 0.193 175.062 174.900 -0.052 0.000 1.364 262 G CA 0.865 45.930 45.100 -0.059 0.000 1.020 262 G HN 1.245 nan 8.290 nan 0.000 0.807 269 G N -0.493 108.283 108.800 -0.041 0.000 2.611 269 G HA2 -0.232 3.729 3.960 0.001 0.000 0.208 269 G HA3 -0.232 3.729 3.960 0.001 0.000 0.208 269 G C -0.640 174.238 174.900 -0.037 0.000 1.201 269 G CA 0.141 45.222 45.100 -0.032 0.000 0.739 269 G HN 0.544 nan 8.290 nan 0.000 0.528 270 V N 3.528 123.421 119.914 -0.036 0.000 2.304 270 V HA 0.569 4.690 4.120 0.001 0.000 0.278 270 V C 0.398 176.471 176.094 -0.035 0.000 1.018 270 V CA -0.840 61.434 62.300 -0.045 0.000 0.814 270 V CB 1.401 33.192 31.823 -0.053 0.000 1.021 270 V HN 0.430 nan 8.190 nan 0.000 0.440 271 L N 4.879 126.081 121.223 -0.034 0.000 2.453 271 L HA 0.517 4.857 4.340 0.001 0.000 0.261 271 L C -0.065 176.799 176.870 -0.011 0.000 1.179 271 L CA 0.060 54.893 54.840 -0.012 0.000 0.813 271 L CB 1.777 43.836 42.059 0.001 0.000 1.110 271 L HN 0.330 nan 8.230 nan 0.000 0.466 272 V N 4.211 124.146 119.914 0.035 0.000 2.419 272 V HA 0.347 4.467 4.120 0.001 0.000 0.287 272 V C 0.102 176.313 176.094 0.196 0.000 1.017 272 V CA -0.553 61.785 62.300 0.062 0.000 0.844 272 V CB 1.766 33.621 31.823 0.053 0.000 1.011 272 V HN 0.464 nan 8.190 nan 0.000 0.429 273 L N 4.234 125.579 121.223 0.202 0.000 2.292 273 L HA 0.783 5.124 4.340 0.001 0.000 0.284 273 L C 0.817 177.802 176.870 0.193 0.000 1.065 273 L CA -0.123 54.883 54.840 0.277 0.000 0.806 273 L CB 1.316 43.593 42.059 0.364 0.000 1.175 273 L HN 0.709 nan 8.230 nan 0.000 0.431 274 G N 1.645 110.484 108.800 0.065 0.000 2.448 274 G HA2 0.715 4.676 3.960 0.001 0.000 0.324 274 G HA3 0.715 4.676 3.960 0.001 0.000 0.324 274 G C -1.217 173.533 174.900 -0.249 0.000 1.203 274 G CA -0.442 44.504 45.100 -0.256 0.000 0.954 274 G HN 0.744 nan 8.290 nan 0.000 0.480 275 A N 0.665 123.305 122.820 -0.299 0.000 2.350 275 A HA 0.895 5.215 4.320 0.001 0.000 0.324 275 A C -0.263 177.194 177.584 -0.212 0.000 1.118 275 A CA -0.719 51.237 52.037 -0.134 0.000 0.783 275 A CB 2.143 21.155 19.000 0.020 0.000 1.236 275 A HN 1.171 nan 8.150 nan 0.000 0.457 276 T N 0.846 115.294 114.554 -0.176 0.000 3.172 276 T HA 0.320 4.670 4.350 0.001 0.000 0.320 276 T C -0.345 174.225 174.700 -0.217 0.000 1.085 276 T CA -0.629 61.328 62.100 -0.239 0.000 1.052 276 T CB 0.598 69.255 68.868 -0.350 0.000 1.107 276 T HN 0.515 nan 8.240 nan 0.000 0.458 277 N N 3.172 121.738 118.700 -0.224 0.000 2.412 277 N HA 0.198 4.939 4.740 0.001 0.000 0.184 277 N C 0.756 176.043 175.510 -0.371 0.000 1.101 277 N CA 0.418 53.344 53.050 -0.206 0.000 0.881 277 N CB 0.207 38.617 38.487 -0.128 0.000 0.969 277 N HN 0.819 nan 8.380 nan 0.000 0.459 278 I N -2.247 117.965 120.570 -0.597 0.000 2.926 278 I HA 0.362 4.533 4.170 0.001 0.000 0.295 278 I C -2.184 173.108 176.117 -1.375 0.000 1.463 278 I CA -1.656 58.916 61.300 -1.213 0.000 0.892 278 I CB 1.711 39.223 38.000 -0.813 0.000 1.874 278 I HN -0.326 nan 8.210 nan 0.000 0.620 279 P HA -0.158 nan 4.420 nan 0.000 0.219 279 P C 1.342 178.255 177.300 -0.644 0.000 1.146 279 P CA 1.609 64.093 63.100 -1.026 0.000 0.808 279 P CB -0.053 30.667 31.700 -1.634 0.000 0.779 280 W N 0.882 122.113 121.300 -0.116 0.000 2.358 280 W HA -0.052 4.608 4.660 0.002 0.000 0.303 280 W C 1.958 178.488 176.519 0.019 0.000 1.208 280 W CA 0.891 58.294 57.345 0.097 0.000 1.274 280 W CB -2.053 27.489 29.460 0.137 0.000 1.138 280 W HN -0.092 nan 8.180 nan 0.000 0.515 281 Q N 1.255 120.928 119.800 -0.213 0.000 2.515 281 Q HA -0.008 4.333 4.340 0.001 0.000 0.212 281 Q C 0.280 176.216 176.000 -0.106 0.000 0.970 281 Q CA 0.125 55.895 55.803 -0.055 0.000 0.941 281 Q CB -0.300 28.381 28.738 -0.096 0.000 0.998 281 Q HN 0.376 nan 8.270 nan 0.000 0.518 282 L N 2.461 123.583 121.223 -0.168 0.000 2.455 282 L HA 0.056 4.396 4.340 0.001 0.000 0.272 282 L C -0.240 176.602 176.870 -0.047 0.000 1.174 282 L CA 0.201 54.964 54.840 -0.128 0.000 0.869 282 L CB 0.565 42.513 42.059 -0.185 0.000 1.130 282 L HN -0.029 nan 8.230 nan 0.000 0.474 283 D N 2.646 123.034 120.400 -0.021 0.000 2.533 283 D HA -0.077 4.564 4.640 0.001 0.000 0.236 283 D C 1.334 177.642 176.300 0.014 0.000 1.137 283 D CA 1.137 55.141 54.000 0.006 0.000 0.867 283 D CB 1.139 41.945 40.800 0.010 0.000 1.170 283 D HN 0.699 nan 8.370 nan 0.000 0.474 284 S N 3.130 118.844 115.700 0.024 0.000 2.381 284 S HA -0.334 4.136 4.470 0.001 0.000 0.230 284 S C 1.890 176.512 174.600 0.036 0.000 1.052 284 S CA 2.048 60.268 58.200 0.033 0.000 1.068 284 S CB -0.473 62.756 63.200 0.048 0.000 0.918 284 S HN 0.639 nan 8.310 nan 0.000 0.448 285 A N 2.098 124.936 122.820 0.030 0.000 1.835 285 A HA -0.028 4.293 4.320 0.001 0.000 0.215 285 A C 2.152 179.757 177.584 0.036 0.000 1.199 285 A CA 1.661 53.713 52.037 0.024 0.000 0.615 285 A CB -0.960 18.046 19.000 0.010 0.000 0.838 285 A HN 0.555 nan 8.150 nan 0.000 0.444 286 I N 1.041 121.642 120.570 0.052 0.000 2.091 286 I HA -0.364 3.806 4.170 0.001 0.000 0.240 286 I C 2.753 179.008 176.117 0.229 0.000 1.046 286 I CA 2.485 63.858 61.300 0.121 0.000 1.306 286 I CB -1.416 36.658 38.000 0.124 0.000 1.018 286 I HN 0.600 nan 8.210 nan 0.000 0.404 287 R N 0.903 121.494 120.500 0.152 0.000 2.117 287 R HA -0.239 4.101 4.340 0.001 0.000 0.243 287 R C 2.263 178.663 176.300 0.166 0.000 1.143 287 R CA 1.813 58.000 56.100 0.145 0.000 0.968 287 R CB -0.754 29.520 30.300 -0.044 0.000 0.863 287 R HN 0.155 nan 8.270 nan 0.000 0.444 288 R N 0.914 121.473 120.500 0.098 0.000 2.120 288 R HA -0.007 4.334 4.340 0.001 0.000 0.234 288 R C 1.967 178.283 176.300 0.026 0.000 1.123 288 R CA 1.275 57.416 56.100 0.069 0.000 0.975 288 R CB -0.118 30.210 30.300 0.047 0.000 0.866 288 R HN 0.192 nan 8.270 nan 0.000 0.446 289 R N -0.599 119.881 120.500 -0.033 0.000 2.280 289 R HA -0.003 4.337 4.340 0.001 0.000 0.207 289 R C -0.146 175.891 176.300 -0.438 0.000 1.043 289 R CA 0.497 56.444 56.100 -0.256 0.000 1.006 289 R CB -0.179 29.852 30.300 -0.447 0.000 0.885 289 R HN 0.132 nan 8.270 nan 0.000 0.467 290 F N 0.677 120.637 119.950 0.017 0.000 2.347 290 F HA 0.226 4.753 4.527 -0.000 0.000 0.366 290 F C 1.125 176.952 175.800 0.045 0.000 1.107 290 F CA -0.825 57.193 58.000 0.030 0.000 1.058 290 F CB 1.554 40.567 39.000 0.022 0.000 1.236 290 F HN -0.226 nan 8.300 nan 0.000 0.456 291 E N 0.953 121.254 120.200 0.167 0.000 2.004 291 E HA -0.006 4.344 4.350 0.001 0.000 0.192 291 E C 0.833 177.529 176.600 0.159 0.000 0.987 291 E CA 0.916 57.397 56.400 0.134 0.000 0.822 291 E CB 0.022 29.778 29.700 0.094 0.000 0.779 291 E HN 0.166 nan 8.360 nan 0.000 0.458 292 R N 2.072 122.670 120.500 0.164 0.000 2.288 292 R HA 0.193 4.534 4.340 0.001 0.000 0.330 292 R C -0.632 175.786 176.300 0.196 0.000 1.069 292 R CA -0.061 56.139 56.100 0.167 0.000 0.941 292 R CB 0.055 30.447 30.300 0.153 0.000 0.998 292 R HN 0.035 nan 8.270 nan 0.000 0.452 293 R N 2.846 123.464 120.500 0.197 0.000 2.410 293 R HA 0.431 4.772 4.340 0.001 0.000 0.288 293 R C 0.049 176.548 176.300 0.331 0.000 1.051 293 R CA -0.113 56.121 56.100 0.222 0.000 1.021 293 R CB 0.971 31.353 30.300 0.136 0.000 1.032 293 R HN 0.373 nan 8.270 nan 0.000 0.481 294 I N 3.149 123.982 120.570 0.437 0.000 2.478 294 I HA 0.135 4.305 4.170 0.001 0.000 0.287 294 I C -1.028 175.356 176.117 0.444 0.000 1.042 294 I CA -0.954 60.585 61.300 0.398 0.000 1.067 294 I CB 1.469 39.614 38.000 0.242 0.000 1.233 294 I HN 0.587 nan 8.210 nan 0.000 0.431 295 Y N 7.686 128.077 120.300 0.152 0.000 2.335 295 Y HA 0.506 5.056 4.550 0.000 0.000 0.331 295 Y C -0.439 175.348 175.900 -0.189 0.000 1.094 295 Y CA -0.589 57.304 58.100 -0.345 0.000 1.253 295 Y CB 0.910 39.212 38.460 -0.262 0.000 1.203 295 Y HN 0.403 nan 8.280 nan 0.000 0.508 296 I N 9.973 130.048 120.570 -0.824 0.000 2.466 296 I HA 0.282 4.453 4.170 0.001 0.000 0.279 296 I C -2.359 173.247 176.117 -0.853 0.000 1.033 296 I CA -2.028 58.865 61.300 -0.678 0.000 1.123 296 I CB 1.582 39.405 38.000 -0.296 0.000 1.237 296 I HN 0.497 nan 8.210 nan 0.000 0.460 297 P HA 0.268 nan 4.420 nan 0.000 0.279 297 P C -0.299 176.872 177.300 -0.214 0.000 1.276 297 P CA -0.564 62.203 63.100 -0.554 0.000 0.801 297 P CB 1.200 32.685 31.700 -0.359 0.000 1.127 298 L N 1.279 122.459 121.223 -0.072 0.000 2.483 298 L HA 0.145 4.485 4.340 0.001 0.000 0.275 298 L C -1.407 175.454 176.870 -0.015 0.000 1.220 298 L CA -1.229 53.599 54.840 -0.021 0.000 0.833 298 L CB -0.847 41.229 42.059 0.028 0.000 1.102 298 L HN 0.369 nan 8.230 nan 0.000 0.490 299 P HA -0.064 nan 4.420 nan 0.000 0.268 299 P C -0.910 176.402 177.300 0.021 0.000 1.208 299 P CA -0.248 62.859 63.100 0.012 0.000 0.777 299 P CB 0.463 32.189 31.700 0.044 0.000 0.875 300 D N 1.862 122.266 120.400 0.005 0.000 2.383 300 D HA 0.010 4.650 4.640 0.001 0.000 0.252 300 D C 1.597 177.909 176.300 0.019 0.000 1.166 300 D CA -0.137 53.866 54.000 0.006 0.000 0.879 300 D CB 0.670 41.464 40.800 -0.011 0.000 1.164 300 D HN 0.258 nan 8.370 nan 0.000 0.462 301 L N 2.799 124.034 121.223 0.021 0.000 2.435 301 L HA -0.290 4.050 4.340 0.001 0.000 0.220 301 L C 1.814 178.687 176.870 0.005 0.000 1.108 301 L CA 1.600 56.450 54.840 0.017 0.000 0.786 301 L CB -0.676 41.390 42.059 0.011 0.000 0.894 301 L HN 0.400 nan 8.230 nan 0.000 0.442 302 A N -1.338 121.484 122.820 0.003 0.000 2.226 302 A HA 0.491 4.811 4.320 0.001 0.000 0.207 302 A C 2.371 179.959 177.584 0.005 0.000 1.293 302 A CA 0.544 52.579 52.037 -0.003 0.000 0.968 302 A CB -0.120 18.872 19.000 -0.014 0.000 1.044 302 A HN 0.216 nan 8.150 nan 0.000 0.493 303 A N 1.259 124.083 122.820 0.006 0.000 1.940 303 A HA -0.200 4.121 4.320 0.001 0.000 0.219 303 A C 2.133 179.746 177.584 0.047 0.000 1.176 303 A CA 1.644 53.685 52.037 0.006 0.000 0.631 303 A CB -0.547 18.449 19.000 -0.006 0.000 0.814 303 A HN 0.545 nan 8.150 nan 0.000 0.446 304 R N -0.732 119.819 120.500 0.085 0.000 2.103 304 R HA -0.133 4.208 4.340 0.001 0.000 0.242 304 R C 2.204 178.657 176.300 0.256 0.000 1.142 304 R CA 1.838 58.047 56.100 0.181 0.000 0.960 304 R CB -1.214 29.221 30.300 0.224 0.000 0.858 304 R HN 0.552 nan 8.270 nan 0.000 0.439 305 T N 0.662 115.301 114.554 0.141 0.000 2.624 305 T HA -0.203 4.148 4.350 0.001 0.000 0.268 305 T C 1.935 176.726 174.700 0.152 0.000 1.041 305 T CA 2.176 64.355 62.100 0.132 0.000 1.159 305 T CB -0.533 68.359 68.868 0.039 0.000 0.863 305 T HN 0.362 nan 8.240 nan 0.000 0.434 306 T N 2.787 117.374 114.554 0.055 0.000 2.652 306 T HA -0.105 4.245 4.350 0.001 0.000 0.267 306 T C 2.109 176.831 174.700 0.036 0.000 1.039 306 T CA 1.570 63.664 62.100 -0.010 0.000 1.153 306 T CB -0.500 68.347 68.868 -0.034 0.000 0.863 306 T HN 0.392 nan 8.240 nan 0.000 0.428 307 M N -0.053 119.596 119.600 0.081 0.000 2.106 307 M HA -0.088 4.392 4.480 0.001 0.000 0.259 307 M C 2.094 178.441 176.300 0.079 0.000 1.068 307 M CA 1.796 57.129 55.300 0.055 0.000 1.100 307 M CB -0.881 31.743 32.600 0.039 0.000 1.351 307 M HN 0.164 nan 8.290 nan 0.000 0.404 308 F N 1.228 121.245 119.950 0.112 0.000 2.126 308 F HA -0.191 4.337 4.527 0.001 0.000 0.299 308 F C 2.418 178.410 175.800 0.320 0.000 1.096 308 F CA 1.667 59.792 58.000 0.208 0.000 1.255 308 F CB -0.492 38.620 39.000 0.187 0.000 0.997 308 F HN 0.222 nan 8.300 nan 0.000 0.479 309 E N -0.147 120.211 120.200 0.263 0.000 2.160 309 E HA -0.209 4.141 4.350 0.001 0.000 0.195 309 E C 2.168 178.752 176.600 -0.026 0.000 0.991 309 E CA 0.997 57.273 56.400 -0.206 0.000 0.810 309 E CB -0.105 29.275 29.700 -0.533 0.000 0.742 309 E HN 0.298 nan 8.360 nan 0.000 0.466 310 I N 1.738 122.311 120.570 0.005 0.000 2.086 310 I HA -0.245 3.925 4.170 0.001 0.000 0.233 310 I C 1.414 177.545 176.117 0.023 0.000 1.060 310 I CA 1.371 62.664 61.300 -0.012 0.000 1.326 310 I CB -1.326 36.655 38.000 -0.032 0.000 1.067 310 I HN 0.087 nan 8.210 nan 0.000 0.398 311 N N 0.618 119.335 118.700 0.029 0.000 2.586 311 N HA -0.007 4.734 4.740 0.001 0.000 0.206 311 N C 0.772 176.332 175.510 0.084 0.000 1.377 311 N CA -0.053 53.014 53.050 0.028 0.000 0.871 311 N CB 0.385 38.865 38.487 -0.011 0.000 1.107 311 N HN 0.218 nan 8.380 nan 0.000 0.462 312 V N -1.571 118.413 119.914 0.117 0.000 3.380 312 V HA 0.115 4.236 4.120 0.001 0.000 0.277 312 V C 2.077 178.235 176.094 0.106 0.000 1.590 312 V CA 0.151 62.549 62.300 0.163 0.000 1.019 312 V CB 0.291 32.289 31.823 0.291 0.000 0.828 312 V HN 0.315 nan 8.190 nan 0.000 0.427 313 G N 1.340 110.175 108.800 0.058 0.000 2.935 313 G HA2 -0.453 3.507 3.960 0.001 0.000 0.222 313 G HA3 -0.453 3.507 3.960 0.001 0.000 0.222 313 G C 1.152 176.070 174.900 0.029 0.000 1.258 313 G CA 1.914 47.028 45.100 0.024 0.000 0.772 313 G HN 0.470 nan 8.290 nan 0.000 0.765 314 D N 0.560 120.970 120.400 0.017 0.000 2.127 314 D HA -0.092 4.548 4.640 0.001 0.000 0.190 314 D C 1.465 177.785 176.300 0.033 0.000 1.000 314 D CA 1.341 55.351 54.000 0.017 0.000 0.839 314 D CB -1.074 39.730 40.800 0.007 0.000 0.955 314 D HN 0.294 nan 8.370 nan 0.000 0.446 315 T N 3.819 118.400 114.554 0.044 0.000 2.765 315 T HA 0.060 4.411 4.350 0.001 0.000 0.275 315 T C -2.135 172.609 174.700 0.073 0.000 1.007 315 T CA -0.680 61.454 62.100 0.056 0.000 1.175 315 T CB 0.776 69.689 68.868 0.074 0.000 0.993 315 T HN 0.241 nan 8.240 nan 0.000 0.510 316 P HA 0.440 nan 4.420 nan 0.000 0.276 316 P C -0.086 177.266 177.300 0.087 0.000 1.252 316 P CA -0.546 62.592 63.100 0.064 0.000 0.802 316 P CB 0.718 32.444 31.700 0.044 0.000 1.035 317 C N -1.601 117.753 119.300 0.089 0.000 3.227 317 C HA 0.510 4.970 4.460 0.001 0.000 0.370 317 C C 0.254 175.288 174.990 0.073 0.000 2.154 317 C CA -0.417 58.664 59.018 0.105 0.000 1.130 317 C CB 0.177 28.013 27.740 0.161 0.000 2.494 317 C HN 0.280 nan 8.230 nan 0.000 0.413 318 V N 1.273 121.222 119.914 0.058 0.000 3.261 318 V HA 0.292 4.412 4.120 0.001 0.000 0.330 318 V C 0.072 176.163 176.094 -0.005 0.000 1.461 318 V CA 0.041 62.359 62.300 0.030 0.000 1.127 318 V CB 0.110 31.947 31.823 0.023 0.000 1.044 318 V HN 0.676 nan 8.190 nan 0.000 0.499 319 L N 2.573 123.768 121.223 -0.046 0.000 2.513 319 L HA 0.191 4.532 4.340 0.001 0.000 0.272 319 L C 1.324 178.209 176.870 0.025 0.000 1.187 319 L CA 0.700 55.435 54.840 -0.174 0.000 0.895 319 L CB 0.820 42.495 42.059 -0.639 0.000 1.147 319 L HN 0.479 nan 8.230 nan 0.000 0.483 320 T N -0.094 114.455 114.554 -0.009 0.000 2.732 320 T HA 0.089 4.439 4.350 0.001 0.000 0.287 320 T C 1.026 175.816 174.700 0.150 0.000 0.993 320 T CA -0.527 61.604 62.100 0.052 0.000 0.966 320 T CB 1.359 70.228 68.868 0.002 0.000 1.047 320 T HN 0.569 nan 8.240 nan 0.000 0.527 321 K N 0.347 120.803 120.400 0.092 0.000 2.002 321 K HA -0.108 4.213 4.320 0.001 0.000 0.209 321 K C 2.313 178.967 176.600 0.090 0.000 1.048 321 K CA 1.721 58.058 56.287 0.083 0.000 0.930 321 K CB -0.661 31.846 32.500 0.010 0.000 0.714 321 K HN 0.660 nan 8.250 nan 0.000 0.438 322 E N 0.910 121.125 120.200 0.025 0.000 2.049 322 E HA -0.220 4.131 4.350 0.001 0.000 0.198 322 E C 1.775 178.349 176.600 -0.043 0.000 1.007 322 E CA 1.752 58.144 56.400 -0.013 0.000 0.809 322 E CB -0.507 29.174 29.700 -0.032 0.000 0.749 322 E HN 0.394 nan 8.360 nan 0.000 0.450 323 D N -0.289 120.062 120.400 -0.080 0.000 2.191 323 D HA -0.204 4.436 4.640 0.001 0.000 0.195 323 D C 1.901 178.006 176.300 -0.325 0.000 1.003 323 D CA 1.182 55.052 54.000 -0.218 0.000 0.867 323 D CB -0.573 40.052 40.800 -0.292 0.000 0.926 323 D HN 0.334 nan 8.370 nan 0.000 0.450 324 Y N 0.389 120.549 120.300 -0.232 0.000 2.200 324 Y HA -0.102 4.449 4.550 0.001 0.000 0.290 324 Y C 2.612 178.347 175.900 -0.274 0.000 1.137 324 Y CA 1.088 59.027 58.100 -0.268 0.000 1.163 324 Y CB -0.328 38.045 38.460 -0.146 0.000 0.988 324 Y HN -0.133 nan 8.280 nan 0.000 0.518 325 R N 0.212 120.693 120.500 -0.031 0.000 2.097 325 R HA -0.192 4.148 4.340 0.001 0.000 0.236 325 R C 2.101 178.309 176.300 -0.154 0.000 1.135 325 R CA 2.626 58.682 56.100 -0.075 0.000 0.934 325 R CB -0.726 29.544 30.300 -0.050 0.000 0.846 325 R HN 0.289 nan 8.270 nan 0.000 0.431 326 T N 1.625 116.078 114.554 -0.169 0.000 2.565 326 T HA -0.259 4.091 4.350 0.001 0.000 0.265 326 T C 1.853 176.372 174.700 -0.301 0.000 1.082 326 T CA 2.011 63.992 62.100 -0.197 0.000 1.173 326 T CB -0.537 68.218 68.868 -0.189 0.000 0.864 326 T HN 0.207 nan 8.240 nan 0.000 0.425 327 L N 0.836 121.775 121.223 -0.474 0.000 2.129 327 L HA -0.105 4.236 4.340 0.001 0.000 0.212 327 L C 2.987 179.379 176.870 -0.796 0.000 1.087 327 L CA 1.410 55.762 54.840 -0.813 0.000 0.757 327 L CB -0.985 40.240 42.059 -1.391 0.000 0.896 327 L HN 0.451 nan 8.230 nan 0.000 0.434 328 G N -0.792 107.712 108.800 -0.494 0.000 2.404 328 G HA2 -0.222 3.738 3.960 0.001 0.000 0.215 328 G HA3 -0.222 3.738 3.960 0.001 0.000 0.215 328 G C 1.771 176.583 174.900 -0.147 0.000 1.174 328 G CA 0.705 45.677 45.100 -0.213 0.000 0.780 328 G HN 0.467 nan 8.290 nan 0.000 0.537 329 A N 0.618 123.349 122.820 -0.148 0.000 1.908 329 A HA 0.004 4.324 4.320 0.001 0.000 0.218 329 A C 2.278 179.795 177.584 -0.111 0.000 1.181 329 A CA 1.806 53.782 52.037 -0.101 0.000 0.627 329 A CB -0.310 18.635 19.000 -0.092 0.000 0.818 329 A HN 0.316 nan 8.150 nan 0.000 0.445 330 M N 0.685 120.179 119.600 -0.177 0.000 2.659 330 M HA -0.020 4.461 4.480 0.001 0.000 0.243 330 M C 0.593 176.755 176.300 -0.229 0.000 1.111 330 M CA 1.294 56.492 55.300 -0.171 0.000 1.070 330 M CB -1.007 31.477 32.600 -0.194 0.000 1.525 330 M HN 0.541 nan 8.290 nan 0.000 0.517 331 T N -2.555 111.854 114.554 -0.241 0.000 3.313 331 T HA 0.268 4.618 4.350 0.001 0.000 0.263 331 T C 0.106 174.844 174.700 0.062 0.000 0.983 331 T CA -0.447 61.444 62.100 -0.348 0.000 0.963 331 T CB 0.149 68.798 68.868 -0.364 0.000 1.141 331 T HN 0.270 nan 8.240 nan 0.000 0.526 332 E N 1.097 121.347 120.200 0.082 0.000 2.351 332 E HA 0.375 4.725 4.350 0.001 0.000 0.266 332 E C 1.316 178.041 176.600 0.209 0.000 1.031 332 E CA 0.932 57.404 56.400 0.120 0.000 0.911 332 E CB -0.296 29.446 29.700 0.071 0.000 0.986 332 E HN 0.649 nan 8.360 nan 0.000 0.446 333 G N 3.595 112.505 108.800 0.183 0.000 2.195 333 G HA2 -0.296 3.664 3.960 0.001 0.000 0.246 333 G HA3 -0.296 3.664 3.960 0.001 0.000 0.246 333 G C -0.357 174.639 174.900 0.160 0.000 0.984 333 G CA 0.043 45.233 45.100 0.150 0.000 0.633 333 G HN 0.538 nan 8.290 nan 0.000 0.525 334 Y N 1.852 122.185 120.300 0.055 0.000 2.336 334 Y HA 0.509 5.059 4.550 0.001 0.000 0.331 334 Y C 1.231 177.159 175.900 0.048 0.000 1.211 334 Y CA -0.015 58.122 58.100 0.061 0.000 1.346 334 Y CB 1.258 39.777 38.460 0.098 0.000 1.271 334 Y HN 0.287 nan 8.280 nan 0.000 0.538 335 S N 1.765 117.524 115.700 0.098 0.000 2.548 335 S HA 0.189 4.660 4.470 0.001 0.000 0.277 335 S C 1.482 176.137 174.600 0.091 0.000 1.315 335 S CA -0.267 57.972 58.200 0.064 0.000 1.050 335 S CB 0.816 64.021 63.200 0.010 0.000 0.918 335 S HN 0.982 nan 8.310 nan 0.000 0.497 336 G N 3.287 112.123 108.800 0.060 0.000 2.562 336 G HA2 -0.203 3.758 3.960 0.001 0.000 0.223 336 G HA3 -0.203 3.758 3.960 0.001 0.000 0.223 336 G C 1.246 176.168 174.900 0.037 0.000 1.102 336 G CA 1.215 46.346 45.100 0.051 0.000 0.742 336 G HN 0.767 nan 8.290 nan 0.000 0.587 337 S N -0.236 115.480 115.700 0.027 0.000 2.499 337 S HA 0.068 4.539 4.470 0.001 0.000 0.225 337 S C 1.744 176.355 174.600 0.018 0.000 1.050 337 S CA 0.292 58.501 58.200 0.015 0.000 0.928 337 S CB 0.034 63.234 63.200 0.001 0.000 0.803 337 S HN 0.227 nan 8.310 nan 0.000 0.506 338 D N 2.295 122.716 120.400 0.035 0.000 2.170 338 D HA -0.146 4.495 4.640 0.001 0.000 0.193 338 D C 1.792 178.162 176.300 0.117 0.000 1.004 338 D CA 0.972 55.008 54.000 0.059 0.000 0.860 338 D CB -0.271 40.550 40.800 0.035 0.000 0.931 338 D HN 0.192 nan 8.370 nan 0.000 0.448 339 I N 1.373 122.009 120.570 0.109 0.000 2.053 339 I HA -0.317 3.854 4.170 0.001 0.000 0.236 339 I C 2.649 178.674 176.117 -0.153 0.000 1.038 339 I CA 1.322 62.579 61.300 -0.071 0.000 1.304 339 I CB -1.709 36.160 38.000 -0.218 0.000 1.023 339 I HN -0.059 nan 8.210 nan 0.000 0.395 340 A N 0.545 123.299 122.820 -0.110 0.000 1.927 340 A HA -0.230 4.091 4.320 0.001 0.000 0.220 340 A C 2.606 180.156 177.584 -0.056 0.000 1.185 340 A CA 2.724 54.707 52.037 -0.089 0.000 0.639 340 A CB -1.349 17.632 19.000 -0.031 0.000 0.820 340 A HN 0.401 nan 8.150 nan 0.000 0.451 341 V N 0.480 120.379 119.914 -0.024 0.000 2.287 341 V HA -0.229 3.891 4.120 0.001 0.000 0.248 341 V C 2.476 178.564 176.094 -0.011 0.000 1.053 341 V CA 2.964 65.257 62.300 -0.011 0.000 1.027 341 V CB -0.878 30.948 31.823 0.005 0.000 0.646 341 V HN 0.842 nan 8.190 nan 0.000 0.447 342 V N 0.146 120.069 119.914 0.014 0.000 2.392 342 V HA -0.171 3.949 4.120 0.001 0.000 0.249 342 V C 2.319 178.396 176.094 -0.029 0.000 1.059 342 V CA 2.716 65.037 62.300 0.035 0.000 1.051 342 V CB -1.059 30.846 31.823 0.136 0.000 0.658 342 V HN 0.428 nan 8.190 nan 0.000 0.455 343 V N 0.168 120.046 119.914 -0.060 0.000 2.515 343 V HA -0.183 3.938 4.120 0.001 0.000 0.250 343 V C 2.693 178.736 176.094 -0.085 0.000 1.058 343 V CA 2.264 64.533 62.300 -0.052 0.000 1.064 343 V CB -1.121 30.686 31.823 -0.026 0.000 0.675 343 V HN 0.636 nan 8.190 nan 0.000 0.461 344 K N 0.472 120.835 120.400 -0.062 0.000 2.001 344 K HA -0.311 4.009 4.320 0.001 0.000 0.214 344 K C 2.088 178.635 176.600 -0.088 0.000 1.050 344 K CA 2.342 58.594 56.287 -0.058 0.000 0.934 344 K CB -0.457 32.020 32.500 -0.038 0.000 0.718 344 K HN 0.450 nan 8.250 nan 0.000 0.443 345 D N 0.044 120.392 120.400 -0.086 0.000 2.092 345 D HA -0.156 4.485 4.640 0.001 0.000 0.193 345 D C 1.724 177.922 176.300 -0.170 0.000 0.994 345 D CA 1.690 55.632 54.000 -0.098 0.000 0.828 345 D CB -0.225 40.535 40.800 -0.065 0.000 0.963 345 D HN 0.331 nan 8.370 nan 0.000 0.450 346 A N 0.658 123.314 122.820 -0.272 0.000 1.892 346 A HA -0.169 4.151 4.320 0.001 0.000 0.218 346 A C 2.659 179.978 177.584 -0.441 0.000 1.188 346 A CA 1.486 53.208 52.037 -0.525 0.000 0.631 346 A CB -0.971 17.334 19.000 -1.157 0.000 0.822 346 A HN 0.401 nan 8.150 nan 0.000 0.447 347 L N -2.070 118.968 121.223 -0.308 0.000 2.131 347 L HA -0.181 4.159 4.340 0.001 0.000 0.210 347 L C 2.634 179.430 176.870 -0.125 0.000 1.092 347 L CA 1.423 56.161 54.840 -0.170 0.000 0.759 347 L CB -0.384 41.627 42.059 -0.080 0.000 0.903 347 L HN 0.365 nan 8.230 nan 0.000 0.435 348 M N -0.849 118.678 119.600 -0.122 0.000 2.562 348 M HA -0.097 4.383 4.480 0.001 0.000 0.257 348 M C 2.106 178.348 176.300 -0.097 0.000 1.099 348 M CA 1.155 56.398 55.300 -0.095 0.000 1.099 348 M CB -0.394 32.157 32.600 -0.082 0.000 1.427 348 M HN 0.108 nan 8.290 nan 0.000 0.489 349 Q N 0.320 120.052 119.800 -0.115 0.000 2.014 349 Q HA -0.142 4.198 4.340 0.001 0.000 0.207 349 Q C -0.515 175.438 176.000 -0.078 0.000 0.993 349 Q CA 2.034 57.778 55.803 -0.098 0.000 0.850 349 Q CB -2.237 26.433 28.738 -0.114 0.000 0.916 349 Q HN 0.298 nan 8.270 nan 0.000 0.417 350 P HA -0.187 nan 4.420 nan 0.000 0.214 350 P C 1.714 178.980 177.300 -0.057 0.000 1.169 350 P CA 1.567 64.638 63.100 -0.049 0.000 0.908 350 P CB -0.479 31.201 31.700 -0.034 0.000 0.791 351 I N -1.949 118.577 120.570 -0.074 0.000 2.252 351 I HA -0.132 4.039 4.170 0.001 0.000 0.245 351 I C 2.319 178.361 176.117 -0.125 0.000 1.102 351 I CA 1.840 63.076 61.300 -0.106 0.000 1.385 351 I CB -1.630 36.296 38.000 -0.123 0.000 1.064 351 I HN -0.072 nan 8.210 nan 0.000 0.414 352 R N 1.855 122.294 120.500 -0.102 0.000 2.139 352 R HA -0.176 4.165 4.340 0.001 0.000 0.243 352 R C 2.218 178.470 176.300 -0.079 0.000 1.145 352 R CA 1.710 57.755 56.100 -0.092 0.000 0.976 352 R CB -0.018 30.237 30.300 -0.076 0.000 0.866 352 R HN 0.507 nan 8.270 nan 0.000 0.449 353 K N 0.031 120.388 120.400 -0.073 0.000 2.031 353 K HA -0.044 4.276 4.320 0.001 0.000 0.205 353 K C 2.101 178.663 176.600 -0.064 0.000 1.049 353 K CA 0.961 57.208 56.287 -0.067 0.000 0.939 353 K CB -0.107 32.352 32.500 -0.068 0.000 0.717 353 K HN 0.101 nan 8.250 nan 0.000 0.438 354 I N 2.590 123.128 120.570 -0.053 0.000 2.236 354 I HA -0.326 3.845 4.170 0.001 0.000 0.249 354 I C 2.251 178.377 176.117 0.016 0.000 1.102 354 I CA 1.692 63.009 61.300 0.028 0.000 1.365 354 I CB -1.257 36.729 38.000 -0.024 0.000 1.051 354 I HN 0.311 nan 8.210 nan 0.000 0.420 355 Q N 0.210 119.921 119.800 -0.149 0.000 1.889 355 Q HA -0.065 4.275 4.340 0.001 0.000 0.211 355 Q C 0.995 177.070 176.000 0.126 0.000 0.988 355 Q CA 1.108 56.828 55.803 -0.138 0.000 0.861 355 Q CB -0.367 28.279 28.738 -0.154 0.000 0.922 355 Q HN 0.283 nan 8.270 nan 0.000 0.425 356 S N 0.725 116.458 115.700 0.056 0.000 2.700 356 S HA 0.455 4.925 4.470 0.001 0.000 0.321 356 S C -0.634 173.994 174.600 0.046 0.000 1.161 356 S CA -0.488 57.754 58.200 0.070 0.000 1.078 356 S CB 0.019 63.237 63.200 0.031 0.000 1.302 356 S HN 0.384 nan 8.310 nan 0.000 0.540 357 A N 2.362 125.237 122.820 0.092 0.000 2.610 357 A HA 0.746 5.067 4.320 0.001 0.000 0.291 357 A C 0.655 178.287 177.584 0.079 0.000 1.086 357 A CA -0.510 51.528 52.037 0.002 0.000 0.677 357 A CB 0.827 19.701 19.000 -0.210 0.000 1.278 357 A HN 0.531 nan 8.150 nan 0.000 0.414 358 T N -2.184 112.392 114.554 0.036 0.000 3.028 358 T HA 0.377 4.728 4.350 0.001 0.000 0.250 358 T C 0.351 174.931 174.700 -0.200 0.000 0.979 358 T CA 0.834 62.927 62.100 -0.012 0.000 1.004 358 T CB -0.239 68.681 68.868 0.086 0.000 1.120 358 T HN 0.713 nan 8.240 nan 0.000 0.482 359 H N -0.235 118.863 119.070 0.045 0.000 2.821 359 H HA 0.688 5.244 4.556 0.001 0.000 0.373 359 H C -1.767 173.563 175.328 0.003 0.000 1.165 359 H CA -1.186 54.936 56.048 0.123 0.000 1.154 359 H CB 1.294 31.088 29.762 0.053 0.000 1.765 359 H HN 0.117 nan 8.280 nan 0.000 0.549 360 F N 0.759 120.792 119.950 0.139 0.000 2.518 360 F HA 0.347 4.875 4.527 0.001 0.000 0.323 360 F C 0.351 176.197 175.800 0.078 0.000 1.129 360 F CA -0.992 57.065 58.000 0.094 0.000 0.920 360 F CB 1.676 40.721 39.000 0.075 0.000 1.160 360 F HN 0.327 nan 8.300 nan 0.000 0.440 361 K N 1.916 122.425 120.400 0.183 0.000 2.107 361 K HA 0.282 4.603 4.320 0.001 0.000 0.251 361 K C -0.632 176.044 176.600 0.127 0.000 1.012 361 K CA -0.529 55.831 56.287 0.122 0.000 0.920 361 K CB 0.680 33.217 32.500 0.062 0.000 1.033 361 K HN 0.542 nan 8.250 nan 0.000 0.478 362 D N 0.420 120.872 120.400 0.088 0.000 2.478 362 D HA 0.412 5.052 4.640 0.001 0.000 0.263 362 D C -0.161 176.173 176.300 0.057 0.000 1.153 362 D CA -0.434 53.610 54.000 0.073 0.000 1.038 362 D CB 1.198 42.032 40.800 0.057 0.000 1.120 362 D HN 0.373 nan 8.370 nan 0.000 0.564 374 T N 1.391 116.085 114.554 0.232 0.000 2.956 374 T HA 0.481 4.832 4.350 0.001 0.000 0.312 374 T C -2.792 171.981 174.700 0.121 0.000 1.151 374 T CA -1.251 60.969 62.100 0.199 0.000 1.024 374 T CB 2.676 71.599 68.868 0.092 0.000 1.140 374 T HN 0.162 nan 8.240 nan 0.000 0.473 375 P HA 0.272 nan 4.420 nan 0.000 0.271 375 P C -0.370 176.780 177.300 -0.251 0.000 1.233 375 P CA -0.268 62.492 63.100 -0.566 0.000 0.795 375 P CB 0.299 31.684 31.700 -0.525 0.000 0.936 376 C N -3.315 115.838 119.300 -0.246 0.000 3.253 376 C HA 0.575 5.036 4.460 0.001 0.000 0.362 376 C C -0.351 174.594 174.990 -0.075 0.000 1.487 376 C CA -0.645 58.311 59.018 -0.104 0.000 1.179 376 C CB 0.672 28.387 27.740 -0.041 0.000 1.660 376 C HN 0.470 nan 8.230 nan 0.000 0.438 377 S N 1.440 117.102 115.700 -0.063 0.000 2.632 377 S HA 0.492 4.962 4.470 0.001 0.000 0.267 377 S C -1.909 172.588 174.600 -0.172 0.000 1.276 377 S CA -0.366 57.789 58.200 -0.075 0.000 0.998 377 S CB 0.955 64.113 63.200 -0.070 0.000 0.953 377 S HN 0.762 nan 8.310 nan 0.000 0.547 378 P HA 0.054 nan 4.420 nan 0.000 0.228 378 P C 0.220 177.258 177.300 -0.436 0.000 1.151 378 P CA 0.655 63.339 63.100 -0.693 0.000 0.770 378 P CB -0.032 31.463 31.700 -0.342 0.000 0.786 379 G N -0.370 108.298 108.800 -0.220 0.000 2.660 379 G HA2 0.510 4.471 3.960 0.001 0.000 0.305 379 G HA3 0.510 4.471 3.960 0.001 0.000 0.305 379 G C -1.375 173.471 174.900 -0.090 0.000 1.329 379 G CA 0.012 45.032 45.100 -0.133 0.000 1.000 379 G HN -0.124 nan 8.290 nan 0.000 0.514 380 D N 0.205 120.562 120.400 -0.071 0.000 2.725 380 D HA 0.177 4.818 4.640 0.001 0.000 0.292 380 D C -1.231 175.060 176.300 -0.016 0.000 1.288 380 D CA -0.551 53.426 54.000 -0.038 0.000 0.784 380 D CB 1.547 42.326 40.800 -0.034 0.000 1.308 380 D HN 0.157 nan 8.370 nan 0.000 0.429 381 D N 0.839 121.236 120.400 -0.003 0.000 2.508 381 D HA 0.433 5.074 4.640 0.001 0.000 0.224 381 D C 0.816 177.128 176.300 0.021 0.000 1.171 381 D CA 0.551 54.555 54.000 0.007 0.000 1.006 381 D CB 0.284 41.088 40.800 0.006 0.000 1.073 381 D HN 0.656 nan 8.370 nan 0.000 0.513 382 G N 0.994 109.811 108.800 0.028 0.000 2.148 382 G HA2 -0.137 3.824 3.960 0.001 0.000 0.157 382 G HA3 -0.137 3.824 3.960 0.001 0.000 0.157 382 G C 0.478 175.424 174.900 0.076 0.000 1.012 382 G CA -0.236 44.894 45.100 0.049 0.000 0.677 382 G HN 0.630 nan 8.290 nan 0.000 0.506 383 A N 1.064 123.921 122.820 0.062 0.000 2.639 383 A HA 0.585 4.906 4.320 0.001 0.000 0.295 383 A C 0.694 178.397 177.584 0.198 0.000 1.443 383 A CA 0.231 52.326 52.037 0.097 0.000 1.117 383 A CB -0.470 18.506 19.000 -0.040 0.000 1.098 383 A HN 0.689 nan 8.150 nan 0.000 0.552 384 I N 2.054 122.767 120.570 0.238 0.000 2.312 384 I HA 0.106 4.277 4.170 0.001 0.000 0.291 384 I C 0.800 177.042 176.117 0.210 0.000 1.031 384 I CA -0.196 61.228 61.300 0.206 0.000 1.293 384 I CB 1.110 39.187 38.000 0.128 0.000 1.403 384 I HN 0.669 nan 8.210 nan 0.000 0.484 385 E N 9.248 129.532 120.200 0.140 0.000 2.292 385 E HA 0.278 4.628 4.350 0.001 0.000 0.265 385 E C -0.416 176.122 176.600 -0.104 0.000 1.093 385 E CA 0.149 56.413 56.400 -0.225 0.000 0.922 385 E CB 0.437 30.036 29.700 -0.169 0.000 1.001 385 E HN 0.641 nan 8.360 nan 0.000 0.444 386 M N 1.188 120.743 119.600 -0.076 0.000 3.824 386 M HA 0.428 4.908 4.480 0.001 0.000 0.386 386 M C -1.197 175.102 176.300 -0.002 0.000 1.714 386 M CA -1.087 54.181 55.300 -0.052 0.000 0.886 386 M CB 1.559 34.117 32.600 -0.071 0.000 2.493 386 M HN 0.190 nan 8.290 nan 0.000 0.492 387 S N -0.416 115.207 115.700 -0.130 0.000 2.632 387 S HA 0.566 5.037 4.470 0.001 0.000 0.289 387 S C 0.003 174.368 174.600 -0.392 0.000 1.115 387 S CA -0.422 57.698 58.200 -0.134 0.000 0.889 387 S CB 1.250 64.301 63.200 -0.249 0.000 1.116 387 S HN 1.053 nan 8.310 nan 0.000 0.486 388 W N 1.928 123.086 121.300 -0.236 0.000 2.392 388 W HA -0.080 4.580 4.660 0.001 0.000 0.279 388 W C 1.458 177.868 176.519 -0.181 0.000 1.225 388 W CA 1.826 59.003 57.345 -0.280 0.000 1.233 388 W CB -2.127 27.348 29.460 0.025 0.000 1.122 388 W HN 0.835 nan 8.180 nan 0.000 0.561 389 T N -0.806 113.174 114.554 -0.957 0.000 2.737 389 T HA -0.279 4.071 4.350 0.001 0.000 0.269 389 T C 1.319 175.788 174.700 -0.385 0.000 1.040 389 T CA 1.937 63.524 62.100 -0.854 0.000 1.142 389 T CB -0.754 67.587 68.868 -0.878 0.000 0.861 389 T HN 0.115 nan 8.240 nan 0.000 0.456 390 D N 0.581 120.781 120.400 -0.333 0.000 2.234 390 D HA 0.106 4.746 4.640 0.001 0.000 0.205 390 D C 0.960 177.150 176.300 -0.183 0.000 0.962 390 D CA 0.065 53.929 54.000 -0.227 0.000 0.855 390 D CB -0.124 40.548 40.800 -0.214 0.000 0.951 390 D HN 0.329 nan 8.370 nan 0.000 0.500 391 I N 2.438 122.880 120.570 -0.214 0.000 2.775 391 I HA -0.107 4.063 4.170 0.001 0.000 0.290 391 I C 0.930 177.009 176.117 -0.064 0.000 1.203 391 I CA -0.034 61.173 61.300 -0.155 0.000 1.433 391 I CB 0.430 38.328 38.000 -0.171 0.000 1.354 391 I HN -0.081 nan 8.210 nan 0.000 0.579 392 E N 5.349 125.522 120.200 -0.045 0.000 2.422 392 E HA 0.110 4.460 4.350 0.001 0.000 0.260 392 E C 0.947 177.550 176.600 0.005 0.000 1.108 392 E CA 0.691 57.080 56.400 -0.019 0.000 0.943 392 E CB 0.866 30.558 29.700 -0.014 0.000 0.961 392 E HN 0.608 nan 8.360 nan 0.000 0.443 393 A N 3.261 126.087 122.820 0.010 0.000 1.978 393 A HA -0.164 4.156 4.320 0.001 0.000 0.220 393 A C 1.007 178.604 177.584 0.023 0.000 1.170 393 A CA 1.990 54.041 52.037 0.022 0.000 0.636 393 A CB -0.234 18.778 19.000 0.019 0.000 0.810 393 A HN 0.628 nan 8.150 nan 0.000 0.448 394 D N -1.390 119.020 120.400 0.016 0.000 2.469 394 D HA 0.131 4.771 4.640 0.001 0.000 0.213 394 D C 0.566 176.878 176.300 0.019 0.000 1.135 394 D CA 0.066 54.076 54.000 0.018 0.000 0.834 394 D CB 0.207 41.015 40.800 0.014 0.000 1.009 394 D HN 0.580 nan 8.370 nan 0.000 0.507 395 E N 0.485 120.695 120.200 0.016 0.000 2.419 395 E HA 0.108 4.458 4.350 0.001 0.000 0.190 395 E C 0.048 176.667 176.600 0.031 0.000 1.040 395 E CA -0.062 56.349 56.400 0.018 0.000 0.900 395 E CB 0.956 30.659 29.700 0.006 0.000 1.054 395 E HN 0.045 nan 8.360 nan 0.000 0.462 396 L N 1.745 122.993 121.223 0.043 0.000 2.294 396 L HA 0.337 4.677 4.340 0.001 0.000 0.283 396 L C -0.836 176.077 176.870 0.070 0.000 1.015 396 L CA -0.417 54.464 54.840 0.069 0.000 0.831 396 L CB 1.036 43.140 42.059 0.075 0.000 1.217 396 L HN -0.188 nan 8.230 nan 0.000 0.420 397 K N 4.031 124.483 120.400 0.085 0.000 2.299 397 K HA 0.207 4.527 4.320 0.001 0.000 0.268 397 K C -0.295 176.350 176.600 0.074 0.000 1.075 397 K CA -0.529 55.799 56.287 0.069 0.000 0.936 397 K CB 0.827 33.366 32.500 0.064 0.000 1.228 397 K HN 0.609 nan 8.250 nan 0.000 0.454 398 E N 4.088 124.322 120.200 0.056 0.000 2.442 398 E HA 0.080 4.431 4.350 0.001 0.000 0.262 398 E C -2.226 174.394 176.600 0.034 0.000 1.004 398 E CA -1.513 54.913 56.400 0.044 0.000 0.928 398 E CB -0.511 29.202 29.700 0.021 0.000 0.937 398 E HN 0.259 nan 8.360 nan 0.000 0.446 399 P HA 0.049 nan 4.420 nan 0.000 0.272 399 P C -0.514 176.794 177.300 0.013 0.000 1.223 399 P CA -0.123 62.984 63.100 0.012 0.000 0.784 399 P CB 0.639 32.335 31.700 -0.006 0.000 0.923 400 D N 1.071 121.481 120.400 0.017 0.000 2.372 400 D HA 0.169 4.810 4.640 0.001 0.000 0.243 400 D C 0.546 176.866 176.300 0.033 0.000 1.121 400 D CA -0.063 53.953 54.000 0.026 0.000 0.898 400 D CB 0.801 41.617 40.800 0.026 0.000 1.202 400 D HN 0.269 nan 8.370 nan 0.000 0.428 401 L N 1.205 122.462 121.223 0.056 0.000 2.439 401 L HA 0.185 4.525 4.340 0.001 0.000 0.269 401 L C 0.866 177.810 176.870 0.123 0.000 1.179 401 L CA 0.429 55.329 54.840 0.101 0.000 0.828 401 L CB 0.975 43.135 42.059 0.168 0.000 1.106 401 L HN 0.528 nan 8.230 nan 0.000 0.467 402 T N -0.420 114.240 114.554 0.176 0.000 2.821 402 T HA 0.292 4.642 4.350 0.001 0.000 0.306 402 T C 0.900 175.732 174.700 0.221 0.000 1.313 402 T CA -0.745 61.428 62.100 0.121 0.000 1.012 402 T CB 0.863 69.763 68.868 0.054 0.000 1.298 402 T HN 0.287 nan 8.240 nan 0.000 0.502 403 I N 1.549 122.150 120.570 0.052 0.000 2.145 403 I HA -0.127 4.044 4.170 0.001 0.000 0.244 403 I C 2.592 178.776 176.117 0.112 0.000 1.075 403 I CA 1.478 62.789 61.300 0.018 0.000 1.332 403 I CB -1.222 36.720 38.000 -0.097 0.000 1.033 403 I HN 0.751 nan 8.210 nan 0.000 0.410 404 K N 0.787 121.221 120.400 0.058 0.000 2.049 404 K HA -0.291 4.029 4.320 0.001 0.000 0.219 404 K C 1.922 178.554 176.600 0.053 0.000 1.056 404 K CA 2.357 58.667 56.287 0.038 0.000 0.946 404 K CB -0.706 31.804 32.500 0.018 0.000 0.723 404 K HN 0.486 nan 8.250 nan 0.000 0.453 405 D N -0.046 120.391 120.400 0.061 0.000 2.104 405 D HA -0.161 4.479 4.640 0.001 0.000 0.194 405 D C 2.004 178.262 176.300 -0.069 0.000 0.994 405 D CA 1.395 55.370 54.000 -0.041 0.000 0.830 405 D CB -0.352 40.368 40.800 -0.133 0.000 0.959 405 D HN 0.141 nan 8.370 nan 0.000 0.452 406 F N 0.880 120.821 119.950 -0.015 0.000 2.113 406 F HA -0.041 4.487 4.527 0.001 0.000 0.297 406 F C 2.565 178.369 175.800 0.008 0.000 1.103 406 F CA 0.500 58.513 58.000 0.023 0.000 1.248 406 F CB -0.668 38.342 39.000 0.016 0.000 0.999 406 F HN -0.114 nan 8.300 nan 0.000 0.475 407 L N 0.013 121.328 121.223 0.152 0.000 2.083 407 L HA -0.248 4.092 4.340 0.001 0.000 0.209 407 L C 2.497 179.392 176.870 0.041 0.000 1.083 407 L CA 1.468 56.340 54.840 0.053 0.000 0.752 407 L CB -0.679 41.387 42.059 0.011 0.000 0.899 407 L HN 0.116 nan 8.230 nan 0.000 0.433 408 K N 0.433 120.850 120.400 0.029 0.000 2.026 408 K HA -0.218 4.103 4.320 0.001 0.000 0.208 408 K C 2.166 178.779 176.600 0.022 0.000 1.048 408 K CA 1.422 57.717 56.287 0.013 0.000 0.929 408 K CB -0.115 32.380 32.500 -0.009 0.000 0.713 408 K HN 0.264 nan 8.250 nan 0.000 0.439 409 A N 1.853 124.682 122.820 0.016 0.000 1.851 409 A HA -0.183 4.138 4.320 0.001 0.000 0.216 409 A C 2.123 179.762 177.584 0.093 0.000 1.195 409 A CA 1.887 53.943 52.037 0.030 0.000 0.622 409 A CB -0.814 18.187 19.000 0.000 0.000 0.831 409 A HN 0.377 nan 8.150 nan 0.000 0.444 410 I N -0.766 119.875 120.570 0.118 0.000 2.145 410 I HA -0.358 3.812 4.170 0.001 0.000 0.244 410 I C 2.559 178.772 176.117 0.160 0.000 1.075 410 I CA 2.209 63.589 61.300 0.133 0.000 1.332 410 I CB -0.576 37.427 38.000 0.006 0.000 1.033 410 I HN 0.318 nan 8.210 nan 0.000 0.410 411 K N 1.312 121.769 120.400 0.094 0.000 2.015 411 K HA -0.205 4.115 4.320 0.001 0.000 0.216 411 K C 1.797 178.450 176.600 0.089 0.000 1.052 411 K CA 2.185 58.520 56.287 0.081 0.000 0.937 411 K CB -0.251 32.277 32.500 0.046 0.000 0.719 411 K HN 0.422 nan 8.250 nan 0.000 0.446 412 S N -0.947 114.796 115.700 0.071 0.000 2.763 412 S HA 0.088 4.559 4.470 0.001 0.000 0.237 412 S C -0.284 174.355 174.600 0.065 0.000 0.966 412 S CA -0.116 58.116 58.200 0.054 0.000 1.017 412 S CB 0.292 63.510 63.200 0.030 0.000 0.780 412 S HN 0.128 nan 8.310 nan 0.000 0.476 413 T N 1.762 116.382 114.554 0.110 0.000 3.839 413 T HA 0.293 4.644 4.350 0.001 0.000 0.230 413 T C -0.241 174.518 174.700 0.097 0.000 1.095 413 T CA -0.612 61.554 62.100 0.110 0.000 1.470 413 T CB 0.180 69.142 68.868 0.157 0.000 0.881 413 T HN 0.468 nan 8.240 nan 0.000 0.637 414 R N 3.556 124.076 120.500 0.034 0.000 2.480 414 R HA 0.159 4.499 4.340 0.001 0.000 0.303 414 R C -2.039 174.143 176.300 -0.197 0.000 0.985 414 R CA -0.866 55.207 56.100 -0.045 0.000 1.051 414 R CB 0.226 30.508 30.300 -0.029 0.000 0.935 414 R HN 0.168 nan 8.270 nan 0.000 0.410 415 P HA -0.012 nan 4.420 nan 0.000 0.269 415 P C 0.221 177.373 177.300 -0.247 0.000 1.215 415 P CA -0.125 62.645 63.100 -0.550 0.000 0.780 415 P CB 1.041 32.178 31.700 -0.937 0.000 0.898 416 T N -2.306 112.144 114.554 -0.173 0.000 2.978 416 T HA 0.018 4.369 4.350 0.001 0.000 0.262 416 T C 0.959 175.624 174.700 -0.059 0.000 1.063 416 T CA 0.168 62.215 62.100 -0.088 0.000 1.140 416 T CB -0.584 68.249 68.868 -0.060 0.000 0.886 416 T HN 0.137 nan 8.240 nan 0.000 0.470 417 V N 3.988 123.865 119.914 -0.062 0.000 2.420 417 V HA 0.122 4.242 4.120 0.001 0.000 0.274 417 V C 0.492 176.579 176.094 -0.011 0.000 1.003 417 V CA -0.455 61.832 62.300 -0.021 0.000 1.092 417 V CB -0.800 31.017 31.823 -0.010 0.000 1.002 417 V HN 0.522 nan 8.190 nan 0.000 0.473 418 N N 3.956 122.661 118.700 0.008 0.000 2.401 418 N HA 0.051 4.792 4.740 0.001 0.000 0.255 418 N C 1.061 176.584 175.510 0.023 0.000 1.110 418 N CA -0.147 52.910 53.050 0.011 0.000 0.949 418 N CB 1.073 39.571 38.487 0.017 0.000 1.110 418 N HN 0.657 nan 8.380 nan 0.000 0.490 419 E N 3.025 123.236 120.200 0.018 0.000 2.136 419 E HA -0.297 4.053 4.350 0.001 0.000 0.202 419 E C 0.796 177.411 176.600 0.024 0.000 1.019 419 E CA 2.007 58.422 56.400 0.024 0.000 0.819 419 E CB -0.173 29.539 29.700 0.020 0.000 0.739 419 E HN 0.812 nan 8.360 nan 0.000 0.458 420 D N -0.456 119.953 120.400 0.015 0.000 2.117 420 D HA -0.152 4.488 4.640 0.001 0.000 0.198 420 D C 1.432 177.737 176.300 0.009 0.000 0.982 420 D CA 1.458 55.462 54.000 0.006 0.000 0.828 420 D CB -0.161 40.638 40.800 -0.002 0.000 0.967 420 D HN 0.212 nan 8.370 nan 0.000 0.464 421 D N 0.201 120.617 120.400 0.026 0.000 2.087 421 D HA -0.179 4.462 4.640 0.001 0.000 0.192 421 D C 2.279 178.631 176.300 0.086 0.000 0.993 421 D CA 0.712 54.745 54.000 0.056 0.000 0.828 421 D CB -0.549 40.302 40.800 0.085 0.000 0.968 421 D HN 0.268 nan 8.370 nan 0.000 0.448 422 L N 0.975 122.248 121.223 0.084 0.000 2.081 422 L HA -0.184 4.156 4.340 0.001 0.000 0.212 422 L C 2.466 179.383 176.870 0.080 0.000 1.080 422 L CA 0.947 55.847 54.840 0.099 0.000 0.754 422 L CB -0.184 41.927 42.059 0.086 0.000 0.893 422 L HN 0.052 nan 8.230 nan 0.000 0.433 423 L N -0.182 121.070 121.223 0.048 0.000 2.083 423 L HA -0.285 4.056 4.340 0.001 0.000 0.209 423 L C 2.678 179.564 176.870 0.026 0.000 1.083 423 L CA 1.779 56.636 54.840 0.028 0.000 0.752 423 L CB -0.307 41.761 42.059 0.015 0.000 0.899 423 L HN 0.325 nan 8.230 nan 0.000 0.433 424 K N -0.464 119.943 120.400 0.011 0.000 2.097 424 K HA -0.241 4.079 4.320 0.001 0.000 0.206 424 K C 2.003 178.661 176.600 0.097 0.000 1.049 424 K CA 1.735 57.993 56.287 -0.049 0.000 0.933 424 K CB -0.041 32.318 32.500 -0.235 0.000 0.717 424 K HN 0.481 nan 8.250 nan 0.000 0.442 425 Q N 0.201 120.146 119.800 0.242 0.000 2.181 425 Q HA -0.200 4.141 4.340 0.001 0.000 0.205 425 Q C 1.772 177.898 176.000 0.210 0.000 0.980 425 Q CA 1.438 57.455 55.803 0.357 0.000 0.862 425 Q CB -0.048 28.857 28.738 0.278 0.000 0.905 425 Q HN 0.253 nan 8.270 nan 0.000 0.429 426 E N 0.867 121.113 120.200 0.077 0.000 2.265 426 E HA -0.227 4.123 4.350 0.001 0.000 0.196 426 E C 1.773 178.423 176.600 0.083 0.000 0.996 426 E CA 1.041 57.450 56.400 0.015 0.000 0.832 426 E CB 0.066 29.762 29.700 -0.006 0.000 0.756 426 E HN 0.228 nan 8.360 nan 0.000 0.491 427 Q N -1.069 118.809 119.800 0.131 0.000 2.096 427 Q HA -0.026 4.314 4.340 0.001 0.000 0.197 427 Q C 1.763 177.896 176.000 0.220 0.000 0.964 427 Q CA 1.233 57.113 55.803 0.128 0.000 0.838 427 Q CB -0.553 28.242 28.738 0.096 0.000 0.906 427 Q HN 0.410 nan 8.270 nan 0.000 0.444 428 F N 0.317 120.403 119.950 0.227 0.000 2.134 428 F HA -0.187 4.341 4.527 0.001 0.000 0.299 428 F C 1.874 177.837 175.800 0.272 0.000 1.097 428 F CA 1.967 60.162 58.000 0.325 0.000 1.264 428 F CB -0.446 38.772 39.000 0.364 0.000 1.001 428 F HN 0.062 nan 8.300 nan 0.000 0.479 429 T N 0.029 114.862 114.554 0.464 0.000 2.759 429 T HA -0.221 4.130 4.350 0.001 0.000 0.269 429 T C 1.856 176.627 174.700 0.117 0.000 1.042 429 T CA 1.626 63.914 62.100 0.313 0.000 1.140 429 T CB -0.252 68.707 68.868 0.153 0.000 0.864 429 T HN 0.070 nan 8.240 nan 0.000 0.455 430 R N 0.963 121.499 120.500 0.061 0.000 2.236 430 R HA 0.096 4.437 4.340 0.001 0.000 0.208 430 R C 1.741 177.972 176.300 -0.115 0.000 1.036 430 R CA 0.685 56.776 56.100 -0.015 0.000 1.001 430 R CB -0.103 30.191 30.300 -0.009 0.000 0.896 430 R HN 0.412 nan 8.270 nan 0.000 0.464 431 D N -1.541 118.747 120.400 -0.188 0.000 2.323 431 D HA 0.054 4.694 4.640 0.001 0.000 0.218 431 D C 0.171 175.927 176.300 -0.906 0.000 0.973 431 D CA 0.909 54.596 54.000 -0.522 0.000 0.890 431 D CB 0.321 40.803 40.800 -0.530 0.000 1.011 431 D HN 0.188 nan 8.370 nan 0.000 0.499 432 F N 0.433 120.124 119.950 -0.432 0.000 2.837 432 F HA 0.357 4.885 4.527 0.002 0.000 0.328 432 F C 1.151 176.828 175.800 -0.204 0.000 1.173 432 F CA -0.780 56.977 58.000 -0.406 0.000 1.160 432 F CB 0.718 39.268 39.000 -0.749 0.000 1.115 432 F HN -0.228 nan 8.300 nan 0.000 0.512 433 G N 0.000 108.821 108.800 0.036 0.000 5.446 433 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 433 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 433 G CA 0.000 45.183 45.100 0.138 0.000 0.502 433 G HN 0.000 nan 8.290 nan 0.000 0.925