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 2qyl_1_A DATA FIRST_RESID 151 DATA SEQUENCE MSISRFGVNT ENEDHLAKEL EDLNKWGLNI FNVAGYSHNR PLTCIMYAIF DATA SEQUENCE QERDLLKTFR ISSDTFITYM MTLEDHYHSD VAYHNSLHAA DVAQSTHVLL DATA SEQUENCE STPALDAVFT DLEILAAIFA AAIHDVDHPG VSNQFLINTN SELALMYNDE DATA SEQUENCE SVLENHHLAV GFKLLQEEHC DIFMNLTKKQ RQTLRKMVID MVLATDMSKH DATA SEQUENCE MSLLADLKTM VETKKVTSSG VLLLDNYTDR IQVLRNMVHC ADLSNPTKSL DATA SEQUENCE ELYRQWTDRI MEEFFQQGDK ERERGMEISP MCDKHTASVE KSQVGFIDYI DATA SEQUENCE VHPLWETWAD LVQPDAQDIL DTLEDNRNWY QSMIP 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 151 M HA 0.000 nan 4.480 nan 0.000 0.227 151 M C 0.000 176.231 176.300 -0.116 0.000 1.140 151 M CA 0.000 55.262 55.300 -0.064 0.000 0.988 151 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 152 S N 2.352 118.027 115.700 -0.041 0.000 2.359 152 S HA -0.111 4.359 4.470 0.001 0.000 0.222 152 S C 1.374 175.941 174.600 -0.054 0.000 1.038 152 S CA 2.364 60.581 58.200 0.028 0.000 1.051 152 S CB -0.292 63.004 63.200 0.159 0.000 0.944 152 S HN 0.600 nan 8.310 nan 0.000 0.433 153 I N 0.999 121.533 120.570 -0.060 0.000 2.163 153 I HA -0.167 4.003 4.170 0.001 0.000 0.243 153 I C 2.547 178.524 176.117 -0.233 0.000 1.085 153 I CA 1.416 62.639 61.300 -0.129 0.000 1.347 153 I CB -0.444 37.510 38.000 -0.077 0.000 1.044 153 I HN 0.281 nan 8.210 nan 0.000 0.408 154 S N -0.102 115.517 115.700 -0.135 0.000 2.399 154 S HA -0.170 4.301 4.470 0.001 0.000 0.231 154 S C 2.041 176.614 174.600 -0.045 0.000 1.022 154 S CA 1.130 59.300 58.200 -0.050 0.000 0.983 154 S CB -0.263 62.925 63.200 -0.020 0.000 0.803 154 S HN 0.372 nan 8.310 nan 0.000 0.480 155 R N -0.395 119.949 120.500 -0.260 0.000 2.090 155 R HA 0.099 4.439 4.340 0.001 0.000 0.219 155 R C 0.760 176.812 176.300 -0.413 0.000 1.100 155 R CA 1.096 56.926 56.100 -0.449 0.000 0.991 155 R CB 0.032 29.772 30.300 -0.933 0.000 0.893 155 R HN 0.409 nan 8.270 nan 0.000 0.443 156 F N -1.700 118.203 119.950 -0.079 0.000 2.728 156 F HA 0.418 4.945 4.527 0.001 0.000 0.314 156 F C 1.331 176.878 175.800 -0.422 0.000 1.094 156 F CA 0.250 58.201 58.000 -0.081 0.000 1.217 156 F CB 0.968 39.957 39.000 -0.018 0.000 1.056 156 F HN 0.243 nan 8.300 nan 0.000 0.577 157 G N 1.023 109.326 108.800 -0.827 0.000 2.179 157 G HA2 -0.200 3.761 3.960 0.001 0.000 0.260 157 G HA3 -0.200 3.761 3.960 0.001 0.000 0.260 157 G C 0.037 174.787 174.900 -0.250 0.000 0.977 157 G CA 0.293 44.861 45.100 -0.886 0.000 0.641 157 G HN 0.717 nan 8.290 nan 0.000 0.533 158 V N -3.149 116.718 119.914 -0.079 0.000 3.007 158 V HA 0.854 4.974 4.120 0.001 0.000 0.311 158 V C -0.544 175.596 176.094 0.077 0.000 1.120 158 V CA -1.534 60.772 62.300 0.009 0.000 0.980 158 V CB 2.056 33.907 31.823 0.047 0.000 1.033 158 V HN 0.203 nan 8.190 nan 0.000 0.429 159 N N 1.702 120.433 118.700 0.050 0.000 2.422 159 N HA 0.646 5.386 4.740 0.001 0.000 0.266 159 N C -0.601 174.989 175.510 0.133 0.000 1.007 159 N CA 0.286 53.377 53.050 0.068 0.000 0.941 159 N CB 1.402 39.888 38.487 -0.002 0.000 1.115 159 N HN 1.109 nan 8.380 nan 0.000 0.492 160 T N 0.750 115.428 114.554 0.208 0.000 2.906 160 T HA 0.241 4.591 4.350 0.001 0.000 0.295 160 T C 0.707 175.558 174.700 0.252 0.000 1.061 160 T CA -0.619 61.675 62.100 0.322 0.000 1.000 160 T CB 0.720 69.684 68.868 0.161 0.000 1.103 160 T HN 0.613 nan 8.240 nan 0.000 0.486 161 E N 2.025 122.427 120.200 0.337 0.000 2.489 161 E HA 0.116 4.467 4.350 0.001 0.000 0.193 161 E C 0.061 176.713 176.600 0.085 0.000 1.057 161 E CA -0.025 56.489 56.400 0.190 0.000 0.866 161 E CB 0.120 29.951 29.700 0.219 0.000 0.916 161 E HN 0.345 nan 8.360 nan 0.000 0.500 162 N N 1.612 120.341 118.700 0.050 0.000 2.660 162 N HA 0.094 4.834 4.740 0.001 0.000 0.316 162 N C -0.116 175.338 175.510 -0.094 0.000 1.774 162 N CA -0.052 53.005 53.050 0.011 0.000 0.946 162 N CB 0.990 39.559 38.487 0.137 0.000 1.322 162 N HN 0.237 nan 8.380 nan 0.000 0.492 163 E N 0.757 120.930 120.200 -0.045 0.000 2.038 163 E HA -0.202 4.149 4.350 0.001 0.000 0.195 163 E C 0.404 176.948 176.600 -0.092 0.000 1.000 163 E CA 1.658 58.057 56.400 -0.001 0.000 0.803 163 E CB 0.199 30.018 29.700 0.199 0.000 0.750 163 E HN 0.373 nan 8.360 nan 0.000 0.448 164 D N -0.794 119.512 120.400 -0.157 0.000 2.149 164 D HA -0.154 4.486 4.640 0.001 0.000 0.198 164 D C 1.679 177.790 176.300 -0.314 0.000 0.990 164 D CA 1.324 55.188 54.000 -0.226 0.000 0.839 164 D CB -0.165 40.435 40.800 -0.333 0.000 0.948 164 D HN 0.349 nan 8.370 nan 0.000 0.460 165 H N -0.910 117.944 119.070 -0.360 0.000 2.436 165 H HA 0.051 4.607 4.556 0.001 0.000 0.294 165 H C 1.806 176.770 175.328 -0.607 0.000 1.048 165 H CA 0.185 55.833 56.048 -0.668 0.000 1.353 165 H CB 0.186 29.148 29.762 -1.332 0.000 1.414 165 H HN 0.018 nan 8.280 nan 0.000 0.536 166 L N 0.820 121.827 121.223 -0.359 0.000 2.093 166 L HA -0.013 4.327 4.340 0.001 0.000 0.208 166 L C 2.312 179.024 176.870 -0.263 0.000 1.085 166 L CA 1.555 56.212 54.840 -0.306 0.000 0.755 166 L CB -0.712 41.003 42.059 -0.573 0.000 0.904 166 L HN 0.210 nan 8.230 nan 0.000 0.435 167 A N -0.727 121.970 122.820 -0.205 0.000 1.969 167 A HA -0.211 4.110 4.320 0.001 0.000 0.218 167 A C 2.319 179.925 177.584 0.036 0.000 1.169 167 A CA 1.725 53.790 52.037 0.046 0.000 0.635 167 A CB -0.502 18.611 19.000 0.189 0.000 0.810 167 A HN 0.403 nan 8.150 nan 0.000 0.445 168 K N 0.200 120.590 120.400 -0.016 0.000 2.057 168 K HA -0.102 4.219 4.320 0.001 0.000 0.206 168 K C 1.822 178.441 176.600 0.031 0.000 1.050 168 K CA 1.629 57.921 56.287 0.009 0.000 0.935 168 K CB -0.185 32.311 32.500 -0.006 0.000 0.715 168 K HN 0.370 nan 8.250 nan 0.000 0.439 169 E N 0.564 120.781 120.200 0.027 0.000 2.077 169 E HA -0.142 4.208 4.350 0.001 0.000 0.193 169 E C 1.921 178.561 176.600 0.066 0.000 0.989 169 E CA 1.001 57.441 56.400 0.067 0.000 0.800 169 E CB -0.226 29.541 29.700 0.111 0.000 0.746 169 E HN 0.355 nan 8.360 nan 0.000 0.452 170 L N 0.906 122.166 121.223 0.061 0.000 2.549 170 L HA -0.099 4.242 4.340 0.001 0.000 0.229 170 L C 1.999 178.932 176.870 0.104 0.000 1.158 170 L CA 0.521 55.417 54.840 0.092 0.000 0.842 170 L CB -0.280 41.855 42.059 0.126 0.000 0.952 170 L HN 0.090 nan 8.230 nan 0.000 0.452 171 E N 0.041 120.294 120.200 0.089 0.000 2.338 171 E HA -0.158 4.192 4.350 0.001 0.000 0.197 171 E C 0.589 177.245 176.600 0.092 0.000 1.007 171 E CA 0.658 57.110 56.400 0.087 0.000 0.849 171 E CB 0.163 29.905 29.700 0.070 0.000 0.774 171 E HN 0.487 nan 8.360 nan 0.000 0.506 172 D N 0.320 120.776 120.400 0.093 0.000 2.358 172 D HA -0.018 4.622 4.640 0.001 0.000 0.224 172 D C 1.514 177.889 176.300 0.124 0.000 1.123 172 D CA -0.055 54.005 54.000 0.101 0.000 0.833 172 D CB 0.349 41.201 40.800 0.087 0.000 0.946 172 D HN 0.093 nan 8.370 nan 0.000 0.505 173 L N 1.332 122.637 121.223 0.136 0.000 2.051 173 L HA -0.189 4.151 4.340 0.001 0.000 0.214 173 L C 1.102 178.134 176.870 0.271 0.000 1.076 173 L CA 1.700 56.644 54.840 0.173 0.000 0.758 173 L CB -0.299 41.853 42.059 0.155 0.000 0.890 173 L HN -0.050 nan 8.230 nan 0.000 0.433 174 N N -0.388 118.456 118.700 0.240 0.000 2.314 174 N HA 0.062 4.803 4.740 0.001 0.000 0.200 174 N C -0.310 175.297 175.510 0.162 0.000 1.135 174 N CA 0.278 53.452 53.050 0.206 0.000 0.835 174 N CB 0.119 38.699 38.487 0.155 0.000 0.989 174 N HN 0.462 nan 8.380 nan 0.000 0.478 175 K N -0.611 119.896 120.400 0.177 0.000 2.164 175 K HA 0.158 4.479 4.320 0.001 0.000 0.258 175 K C 0.268 177.017 176.600 0.248 0.000 0.951 175 K CA -0.786 55.615 56.287 0.191 0.000 0.844 175 K CB 1.940 34.528 32.500 0.147 0.000 1.099 175 K HN 0.050 nan 8.250 nan 0.000 0.435 176 W N 2.272 123.598 121.300 0.043 0.000 2.465 176 W HA -0.074 4.586 4.660 0.001 0.000 0.268 176 W C 0.850 177.393 176.519 0.040 0.000 1.242 176 W CA 1.391 58.755 57.345 0.032 0.000 1.248 176 W CB 0.380 29.843 29.460 0.004 0.000 1.118 176 W HN 0.861 nan 8.180 nan 0.000 0.587 177 G N 0.969 109.878 108.800 0.183 0.000 3.181 177 G HA2 0.036 3.996 3.960 0.001 0.000 0.219 177 G HA3 0.036 3.996 3.960 0.001 0.000 0.219 177 G C 0.217 175.149 174.900 0.053 0.000 1.182 177 G CA -0.503 44.652 45.100 0.091 0.000 0.791 177 G HN 0.104 nan 8.290 nan 0.000 0.537 178 L N 0.605 121.854 121.223 0.043 0.000 2.485 178 L HA 0.219 4.560 4.340 0.001 0.000 0.275 178 L C -0.157 176.731 176.870 0.031 0.000 1.207 178 L CA -0.426 54.439 54.840 0.043 0.000 0.855 178 L CB 0.716 42.802 42.059 0.046 0.000 1.114 178 L HN -0.008 nan 8.230 nan 0.000 0.485 179 N N 4.446 123.175 118.700 0.048 0.000 2.527 179 N HA 0.067 4.807 4.740 0.001 0.000 0.236 179 N C 0.577 176.106 175.510 0.033 0.000 0.999 179 N CA -0.282 52.809 53.050 0.070 0.000 0.935 179 N CB 1.081 39.613 38.487 0.074 0.000 1.132 179 N HN 0.759 nan 8.380 nan 0.000 0.511 180 I N 3.882 124.432 120.570 -0.034 0.000 2.546 180 I HA -0.025 4.146 4.170 0.001 0.000 0.255 180 I C 1.118 177.092 176.117 -0.238 0.000 1.163 180 I CA 1.011 62.222 61.300 -0.149 0.000 1.457 180 I CB -0.194 37.688 38.000 -0.196 0.000 1.092 180 I HN 0.424 nan 8.210 nan 0.000 0.434 181 F N 0.706 120.558 119.950 -0.163 0.000 2.134 181 F HA -0.216 4.311 4.527 0.001 0.000 0.299 181 F C 2.307 177.970 175.800 -0.229 0.000 1.097 181 F CA 1.415 59.277 58.000 -0.230 0.000 1.264 181 F CB -0.985 37.837 39.000 -0.296 0.000 1.001 181 F HN 0.155 nan 8.300 nan 0.000 0.479 182 N N 0.197 118.886 118.700 -0.017 0.000 2.216 182 N HA -0.110 4.631 4.740 0.001 0.000 0.183 182 N C 2.122 177.548 175.510 -0.142 0.000 1.017 182 N CA 1.045 53.999 53.050 -0.159 0.000 0.861 182 N CB -0.769 37.715 38.487 -0.005 0.000 0.986 182 N HN 0.103 nan 8.380 nan 0.000 0.428 183 V N 1.683 121.574 119.914 -0.038 0.000 2.332 183 V HA -0.222 3.899 4.120 0.001 0.000 0.248 183 V C 2.424 178.471 176.094 -0.078 0.000 1.055 183 V CA 1.859 64.149 62.300 -0.016 0.000 1.038 183 V CB -0.986 30.820 31.823 -0.028 0.000 0.651 183 V HN 0.298 nan 8.190 nan 0.000 0.450 184 A N 0.485 123.229 122.820 -0.127 0.000 1.902 184 A HA -0.111 4.210 4.320 0.001 0.000 0.217 184 A C 2.414 179.894 177.584 -0.173 0.000 1.181 184 A CA 1.956 53.911 52.037 -0.136 0.000 0.623 184 A CB -1.232 17.678 19.000 -0.149 0.000 0.818 184 A HN 0.545 nan 8.150 nan 0.000 0.443 185 G N -2.283 106.352 108.800 -0.276 0.000 2.443 185 G HA2 -0.106 3.854 3.960 0.001 0.000 0.219 185 G HA3 -0.106 3.854 3.960 0.001 0.000 0.219 185 G C 1.049 175.682 174.900 -0.445 0.000 1.131 185 G CA 1.018 45.872 45.100 -0.411 0.000 0.775 185 G HN 0.562 nan 8.290 nan 0.000 0.547 186 Y N 0.470 120.684 120.300 -0.144 0.000 2.524 186 Y HA 0.270 4.821 4.550 0.001 0.000 0.266 186 Y C 1.834 177.615 175.900 -0.197 0.000 1.180 186 Y CA -0.391 57.609 58.100 -0.168 0.000 1.244 186 Y CB 0.353 38.740 38.460 -0.121 0.000 1.125 186 Y HN 0.226 nan 8.280 nan 0.000 0.524 187 S N -2.097 113.566 115.700 -0.062 0.000 2.855 187 S HA 0.154 4.624 4.470 0.001 0.000 0.249 187 S C -0.164 174.469 174.600 0.055 0.000 1.033 187 S CA -0.286 57.903 58.200 -0.019 0.000 1.038 187 S CB -0.565 62.621 63.200 -0.024 0.000 0.960 187 S HN 0.464 nan 8.310 nan 0.000 0.548 188 H N 1.724 120.780 119.070 -0.024 0.000 2.791 188 H HA -0.159 4.397 4.556 0.001 0.000 0.302 188 H C 0.316 175.617 175.328 -0.045 0.000 1.198 188 H CA 0.976 57.007 56.048 -0.029 0.000 1.145 188 H CB -1.869 27.882 29.762 -0.017 0.000 1.385 188 H HN 0.727 nan 8.280 nan 0.000 0.409 189 N N -0.119 118.574 118.700 -0.011 0.000 2.756 189 N HA -0.174 4.566 4.740 0.001 0.000 0.248 189 N C -0.444 175.048 175.510 -0.030 0.000 1.062 189 N CA 0.808 53.836 53.050 -0.036 0.000 0.696 189 N CB -0.248 38.222 38.487 -0.028 0.000 0.946 189 N HN 0.397 nan 8.380 nan 0.000 0.548 190 R N -0.032 120.452 120.500 -0.027 0.000 2.881 190 R HA 0.237 4.577 4.340 0.001 0.000 0.331 190 R C -1.716 174.553 176.300 -0.052 0.000 1.207 190 R CA -1.079 55.000 56.100 -0.035 0.000 1.265 190 R CB 0.714 31.009 30.300 -0.007 0.000 1.351 190 R HN 0.334 nan 8.270 nan 0.000 0.613 191 P HA -0.183 nan 4.420 nan 0.000 0.216 191 P C 1.330 178.576 177.300 -0.091 0.000 1.150 191 P CA 0.749 63.791 63.100 -0.096 0.000 0.837 191 P CB 0.470 32.084 31.700 -0.144 0.000 0.786 192 L N -0.031 121.116 121.223 -0.126 0.000 2.044 192 L HA -0.044 4.296 4.340 0.001 0.000 0.205 192 L C 2.390 179.221 176.870 -0.066 0.000 1.075 192 L CA 2.270 57.031 54.840 -0.131 0.000 0.747 192 L CB -1.718 40.211 42.059 -0.217 0.000 0.903 192 L HN -0.090 nan 8.230 nan 0.000 0.435 193 T N -1.264 113.251 114.554 -0.065 0.000 2.708 193 T HA -0.262 4.088 4.350 0.001 0.000 0.266 193 T C 2.054 176.794 174.700 0.066 0.000 1.037 193 T CA 1.609 63.686 62.100 -0.038 0.000 1.146 193 T CB -0.905 67.930 68.868 -0.055 0.000 0.865 193 T HN 0.619 nan 8.240 nan 0.000 0.435 194 C N 0.874 120.208 119.300 0.057 0.000 2.413 194 C HA -0.050 4.410 4.460 0.001 0.000 0.277 194 C C 2.535 177.627 174.990 0.171 0.000 1.228 194 C CA 0.406 59.495 59.018 0.119 0.000 1.731 194 C CB -1.338 26.435 27.740 0.055 0.000 2.042 194 C HN 0.496 nan 8.230 nan 0.000 0.468 195 I N 0.732 121.360 120.570 0.096 0.000 2.315 195 I HA -0.119 4.051 4.170 0.001 0.000 0.248 195 I C 2.356 178.564 176.117 0.151 0.000 1.117 195 I CA 1.655 63.012 61.300 0.096 0.000 1.404 195 I CB -0.394 37.621 38.000 0.026 0.000 1.071 195 I HN 0.297 nan 8.210 nan 0.000 0.419 196 M N -1.509 118.197 119.600 0.177 0.000 2.175 196 M HA -0.215 4.265 4.480 0.001 0.000 0.264 196 M C 2.329 178.879 176.300 0.416 0.000 1.063 196 M CA 1.594 57.060 55.300 0.277 0.000 1.119 196 M CB -1.322 31.384 32.600 0.176 0.000 1.377 196 M HN 0.293 nan 8.290 nan 0.000 0.415 197 Y N 1.066 121.561 120.300 0.325 0.000 2.200 197 Y HA -0.154 4.397 4.550 0.001 0.000 0.290 197 Y C 2.408 178.440 175.900 0.219 0.000 1.137 197 Y CA 1.981 60.286 58.100 0.342 0.000 1.163 197 Y CB -0.249 38.376 38.460 0.275 0.000 0.988 197 Y HN 0.209 nan 8.280 nan 0.000 0.518 198 A N 0.330 123.351 122.820 0.335 0.000 1.877 198 A HA -0.183 4.137 4.320 0.001 0.000 0.216 198 A C 2.272 179.897 177.584 0.068 0.000 1.186 198 A CA 1.995 54.157 52.037 0.209 0.000 0.620 198 A CB -1.133 17.991 19.000 0.207 0.000 0.822 198 A HN 0.559 nan 8.150 nan 0.000 0.443 199 I N -1.822 118.778 120.570 0.049 0.000 2.163 199 I HA -0.255 3.915 4.170 0.001 0.000 0.243 199 I C 2.268 178.390 176.117 0.009 0.000 1.085 199 I CA 1.402 62.637 61.300 -0.108 0.000 1.347 199 I CB -0.386 37.573 38.000 -0.068 0.000 1.044 199 I HN 0.280 nan 8.210 nan 0.000 0.408 200 F N 0.830 120.679 119.950 -0.169 0.000 2.171 200 F HA -0.210 4.318 4.527 0.001 0.000 0.300 200 F C 2.715 178.356 175.800 -0.264 0.000 1.090 200 F CA 1.211 59.054 58.000 -0.261 0.000 1.293 200 F CB -0.653 38.007 39.000 -0.567 0.000 1.013 200 F HN 0.097 nan 8.300 nan 0.000 0.486 201 Q N 0.031 119.757 119.800 -0.123 0.000 2.046 201 Q HA -0.209 4.131 4.340 0.001 0.000 0.200 201 Q C 2.238 178.203 176.000 -0.059 0.000 0.975 201 Q CA 1.547 57.264 55.803 -0.144 0.000 0.836 201 Q CB -0.666 27.980 28.738 -0.153 0.000 0.896 201 Q HN 0.390 nan 8.270 nan 0.000 0.428 202 E N 1.145 121.330 120.200 -0.025 0.000 2.097 202 E HA -0.171 4.179 4.350 0.001 0.000 0.196 202 E C 1.528 178.139 176.600 0.019 0.000 1.000 202 E CA 1.447 57.857 56.400 0.017 0.000 0.804 202 E CB 0.000 29.722 29.700 0.037 0.000 0.740 202 E HN 0.195 nan 8.360 nan 0.000 0.454 203 R N -0.128 120.362 120.500 -0.017 0.000 2.317 203 R HA 0.053 4.394 4.340 0.001 0.000 0.208 203 R C 0.073 176.334 176.300 -0.064 0.000 0.914 203 R CA 0.632 56.718 56.100 -0.023 0.000 1.060 203 R CB 0.229 30.501 30.300 -0.046 0.000 1.015 203 R HN 0.126 nan 8.270 nan 0.000 0.498 204 D N 0.317 120.670 120.400 -0.078 0.000 2.870 204 D HA -0.190 4.450 4.640 0.001 0.000 0.228 204 D C 0.615 176.854 176.300 -0.101 0.000 1.147 204 D CA 0.510 54.460 54.000 -0.083 0.000 0.757 204 D CB -0.926 39.835 40.800 -0.065 0.000 1.091 204 D HN 0.278 nan 8.370 nan 0.000 0.429 205 L N -0.279 120.859 121.223 -0.143 0.000 2.141 205 L HA -0.113 4.227 4.340 0.001 0.000 0.209 205 L C 2.713 179.613 176.870 0.049 0.000 1.094 205 L CA 0.706 55.488 54.840 -0.096 0.000 0.763 205 L CB -0.213 41.546 42.059 -0.499 0.000 0.908 205 L HN 0.211 nan 8.230 nan 0.000 0.437 206 L N -0.365 120.859 121.223 0.003 0.000 2.012 206 L HA -0.251 4.090 4.340 0.001 0.000 0.210 206 L C 2.640 179.519 176.870 0.015 0.000 1.073 206 L CA 1.542 56.391 54.840 0.015 0.000 0.748 206 L CB -0.548 41.462 42.059 -0.083 0.000 0.891 206 L HN 0.222 nan 8.230 nan 0.000 0.431 207 K N -0.505 119.875 120.400 -0.033 0.000 2.001 207 K HA -0.117 4.203 4.320 0.001 0.000 0.208 207 K C 2.112 178.659 176.600 -0.087 0.000 1.048 207 K CA 1.852 58.110 56.287 -0.048 0.000 0.932 207 K CB -0.423 32.041 32.500 -0.060 0.000 0.715 207 K HN 0.236 nan 8.250 nan 0.000 0.437 208 T N 0.900 115.358 114.554 -0.161 0.000 2.699 208 T HA -0.148 4.202 4.350 0.001 0.000 0.268 208 T C 1.154 175.562 174.700 -0.486 0.000 1.036 208 T CA 1.448 63.328 62.100 -0.367 0.000 1.147 208 T CB -0.205 68.338 68.868 -0.542 0.000 0.862 208 T HN 0.089 nan 8.240 nan 0.000 0.446 209 F N 0.749 120.694 119.950 -0.008 0.000 2.639 209 F HA 0.420 4.948 4.527 0.000 0.000 0.300 209 F C 0.805 176.624 175.800 0.031 0.000 1.109 209 F CA -0.758 57.257 58.000 0.024 0.000 1.335 209 F CB -0.384 38.655 39.000 0.064 0.000 1.014 209 F HN -0.102 nan 8.300 nan 0.000 0.537 210 R N 0.770 121.332 120.500 0.104 0.000 3.322 210 R HA -0.194 4.146 4.340 0.001 0.000 0.253 210 R C -0.809 175.548 176.300 0.094 0.000 0.987 210 R CA 0.348 56.493 56.100 0.075 0.000 0.666 210 R CB -2.352 27.984 30.300 0.060 0.000 1.072 210 R HN 0.313 nan 8.270 nan 0.000 0.447 211 I N 1.060 121.692 120.570 0.103 0.000 2.312 211 I HA 0.131 4.301 4.170 0.001 0.000 0.290 211 I C 1.029 177.188 176.117 0.070 0.000 1.008 211 I CA -0.588 60.766 61.300 0.090 0.000 1.226 211 I CB 1.688 39.751 38.000 0.106 0.000 1.371 211 I HN 0.209 nan 8.210 nan 0.000 0.468 212 S N 3.566 119.309 115.700 0.072 0.000 2.576 212 S HA 0.144 4.614 4.470 0.001 0.000 0.276 212 S C 1.080 175.757 174.600 0.130 0.000 1.339 212 S CA -0.613 57.632 58.200 0.075 0.000 1.039 212 S CB 1.508 64.740 63.200 0.054 0.000 0.902 212 S HN 0.627 nan 8.310 nan 0.000 0.516 213 S N 1.900 117.684 115.700 0.140 0.000 2.383 213 S HA -0.130 4.341 4.470 0.001 0.000 0.229 213 S C 1.350 176.111 174.600 0.267 0.000 1.030 213 S CA 1.508 59.856 58.200 0.247 0.000 1.002 213 S CB -0.557 62.798 63.200 0.259 0.000 0.829 213 S HN 0.818 nan 8.310 nan 0.000 0.467 214 D N 1.151 121.651 120.400 0.167 0.000 2.097 214 D HA -0.060 4.580 4.640 0.001 0.000 0.195 214 D C 2.134 178.519 176.300 0.142 0.000 0.989 214 D CA 1.359 55.438 54.000 0.132 0.000 0.827 214 D CB -0.820 40.031 40.800 0.084 0.000 0.966 214 D HN 0.311 nan 8.370 nan 0.000 0.456 215 T N 0.690 115.324 114.554 0.134 0.000 2.746 215 T HA -0.160 4.190 4.350 0.001 0.000 0.267 215 T C 1.727 176.527 174.700 0.166 0.000 1.039 215 T CA 0.698 62.876 62.100 0.130 0.000 1.142 215 T CB -0.448 68.472 68.868 0.087 0.000 0.866 215 T HN 0.083 nan 8.240 nan 0.000 0.444 216 F N 1.497 121.476 119.950 0.047 0.000 2.102 216 F HA 0.004 4.532 4.527 0.001 0.000 0.298 216 F C 1.992 177.850 175.800 0.096 0.000 1.105 216 F CA 0.859 58.879 58.000 0.032 0.000 1.239 216 F CB -0.462 38.531 39.000 -0.013 0.000 0.991 216 F HN 0.076 nan 8.300 nan 0.000 0.474 217 I N -0.548 120.117 120.570 0.159 0.000 2.226 217 I HA -0.323 3.847 4.170 0.001 0.000 0.245 217 I C 2.187 178.280 176.117 -0.041 0.000 1.100 217 I CA 1.733 63.055 61.300 0.036 0.000 1.374 217 I CB -0.816 37.238 38.000 0.089 0.000 1.057 217 I HN 0.138 nan 8.210 nan 0.000 0.413 218 T N -0.188 114.380 114.554 0.022 0.000 2.746 218 T HA -0.248 4.102 4.350 0.001 0.000 0.267 218 T C 1.758 176.442 174.700 -0.026 0.000 1.039 218 T CA 1.547 63.657 62.100 0.017 0.000 1.142 218 T CB -0.451 68.466 68.868 0.081 0.000 0.866 218 T HN 0.357 nan 8.240 nan 0.000 0.444 219 Y N 1.475 121.699 120.300 -0.126 0.000 2.133 219 Y HA -0.122 4.429 4.550 0.001 0.000 0.287 219 Y C 2.332 178.106 175.900 -0.210 0.000 1.134 219 Y CA 1.237 59.244 58.100 -0.155 0.000 1.133 219 Y CB -0.322 38.026 38.460 -0.187 0.000 0.987 219 Y HN -0.014 nan 8.280 nan 0.000 0.502 220 M N -0.074 119.319 119.600 -0.345 0.000 2.080 220 M HA -0.285 4.195 4.480 0.001 0.000 0.260 220 M C 2.211 178.343 176.300 -0.281 0.000 1.068 220 M CA 1.831 56.895 55.300 -0.393 0.000 1.109 220 M CB -1.226 31.079 32.600 -0.493 0.000 1.342 220 M HN 0.460 nan 8.290 nan 0.000 0.405 221 M N -1.023 118.456 119.600 -0.202 0.000 2.117 221 M HA -0.180 4.300 4.480 0.001 0.000 0.262 221 M C 2.023 178.251 176.300 -0.120 0.000 1.065 221 M CA 1.736 56.959 55.300 -0.128 0.000 1.114 221 M CB -1.010 31.538 32.600 -0.087 0.000 1.361 221 M HN 0.266 nan 8.290 nan 0.000 0.408 222 T N 1.316 115.771 114.554 -0.165 0.000 2.737 222 T HA -0.124 4.226 4.350 0.001 0.000 0.265 222 T C 1.739 176.396 174.700 -0.072 0.000 1.038 222 T CA 1.180 63.219 62.100 -0.102 0.000 1.144 222 T CB -0.375 68.392 68.868 -0.168 0.000 0.866 222 T HN 0.234 nan 8.240 nan 0.000 0.434 223 L N 1.556 122.565 121.223 -0.356 0.000 1.989 223 L HA -0.101 4.239 4.340 0.001 0.000 0.211 223 L C 2.466 179.359 176.870 0.038 0.000 1.071 223 L CA 2.083 56.751 54.840 -0.288 0.000 0.749 223 L CB -0.718 41.074 42.059 -0.445 0.000 0.890 223 L HN 0.294 nan 8.230 nan 0.000 0.431 224 E N -0.910 119.293 120.200 0.004 0.000 2.118 224 E HA -0.259 4.092 4.350 0.001 0.000 0.195 224 E C 1.654 178.310 176.600 0.093 0.000 0.992 224 E CA 1.485 57.928 56.400 0.072 0.000 0.804 224 E CB -0.107 29.563 29.700 -0.051 0.000 0.741 224 E HN 0.551 nan 8.360 nan 0.000 0.458 225 D N -0.564 119.853 120.400 0.029 0.000 2.309 225 D HA -0.125 4.516 4.640 0.001 0.000 0.212 225 D C 0.952 177.156 176.300 -0.160 0.000 0.968 225 D CA 0.932 54.896 54.000 -0.060 0.000 0.882 225 D CB -0.134 40.606 40.800 -0.099 0.000 0.918 225 D HN 0.397 nan 8.370 nan 0.000 0.503 226 H N -1.787 117.239 119.070 -0.073 0.000 2.539 226 H HA 0.137 4.693 4.556 0.001 0.000 0.269 226 H C -0.310 174.916 175.328 -0.170 0.000 0.980 226 H CA -0.012 55.953 56.048 -0.139 0.000 1.152 226 H CB -0.050 29.608 29.762 -0.172 0.000 1.407 226 H HN 0.100 nan 8.280 nan 0.000 0.564 227 Y N 0.735 121.019 120.300 -0.026 0.000 2.310 227 Y HA 0.128 4.678 4.550 0.001 0.000 0.326 227 Y C 0.725 176.610 175.900 -0.026 0.000 1.151 227 Y CA -0.564 57.544 58.100 0.015 0.000 1.195 227 Y CB 0.584 39.041 38.460 -0.004 0.000 1.210 227 Y HN 0.231 nan 8.280 nan 0.000 0.483 228 H N 1.543 120.710 119.070 0.162 0.000 2.803 228 H HA 0.030 4.586 4.556 0.001 0.000 0.330 228 H C 0.724 176.106 175.328 0.090 0.000 1.057 228 H CA 0.715 56.823 56.048 0.100 0.000 1.458 228 H CB 1.340 31.161 29.762 0.098 0.000 1.470 228 H HN 0.787 nan 8.280 nan 0.000 0.560 229 S N 1.128 116.907 115.700 0.131 0.000 2.548 229 S HA -0.103 4.367 4.470 0.001 0.000 0.215 229 S C 0.844 175.497 174.600 0.088 0.000 0.976 229 S CA 0.104 58.353 58.200 0.081 0.000 0.908 229 S CB 0.164 63.381 63.200 0.029 0.000 0.781 229 S HN 0.687 nan 8.310 nan 0.000 0.519 230 D N 1.228 121.710 120.400 0.136 0.000 2.358 230 D HA 0.155 4.795 4.640 0.001 0.000 0.224 230 D C -0.098 176.253 176.300 0.085 0.000 1.123 230 D CA -0.247 53.815 54.000 0.102 0.000 0.833 230 D CB 0.071 40.937 40.800 0.110 0.000 0.946 230 D HN 0.264 nan 8.370 nan 0.000 0.505 231 V N 1.100 121.077 119.914 0.105 0.000 2.417 231 V HA 0.488 4.609 4.120 0.001 0.000 0.291 231 V C 1.382 177.510 176.094 0.057 0.000 1.024 231 V CA -0.429 61.916 62.300 0.075 0.000 0.861 231 V CB 1.365 33.258 31.823 0.116 0.000 0.985 231 V HN 0.180 nan 8.190 nan 0.000 0.436 232 A N 3.915 126.753 122.820 0.031 0.000 1.902 232 A HA -0.176 4.144 4.320 0.001 0.000 0.217 232 A C 1.747 179.358 177.584 0.044 0.000 1.181 232 A CA 2.107 54.158 52.037 0.023 0.000 0.623 232 A CB -0.329 18.668 19.000 -0.005 0.000 0.818 232 A HN 0.944 nan 8.150 nan 0.000 0.443 233 Y N -1.311 118.902 120.300 -0.145 0.000 2.576 233 Y HA 0.204 4.754 4.550 0.001 0.000 0.282 233 Y C 1.080 176.793 175.900 -0.311 0.000 1.139 233 Y CA 0.552 58.507 58.100 -0.241 0.000 1.265 233 Y CB 0.176 38.343 38.460 -0.488 0.000 1.376 233 Y HN 0.369 nan 8.280 nan 0.000 0.511 234 H N 2.002 121.028 119.070 -0.073 0.000 3.332 234 H HA 0.137 4.694 4.556 0.001 0.000 0.235 234 H C -0.614 174.745 175.328 0.052 0.000 1.633 234 H CA -0.020 55.940 56.048 -0.148 0.000 1.288 234 H CB -1.096 28.382 29.762 -0.474 0.000 1.547 234 H HN 0.416 nan 8.280 nan 0.000 0.622 235 N N -1.681 117.063 118.700 0.074 0.000 2.671 235 N HA 0.067 4.807 4.740 0.001 0.000 0.303 235 N C 1.235 176.683 175.510 -0.104 0.000 1.277 235 N CA -0.297 52.824 53.050 0.118 0.000 0.933 235 N CB 0.438 38.955 38.487 0.049 0.000 1.190 235 N HN 0.036 nan 8.380 nan 0.000 0.600 236 S N -1.030 114.526 115.700 -0.240 0.000 2.469 236 S HA -0.143 4.328 4.470 0.001 0.000 0.238 236 S C 1.512 175.868 174.600 -0.406 0.000 0.998 236 S CA 0.484 58.329 58.200 -0.591 0.000 0.957 236 S CB -0.564 62.410 63.200 -0.377 0.000 0.764 236 S HN 0.496 nan 8.310 nan 0.000 0.514 237 L N 1.594 122.670 121.223 -0.245 0.000 2.056 237 L HA 0.009 4.349 4.340 0.001 0.000 0.207 237 L C 2.466 179.238 176.870 -0.163 0.000 1.078 237 L CA 2.241 56.959 54.840 -0.204 0.000 0.749 237 L CB -0.984 40.957 42.059 -0.196 0.000 0.901 237 L HN 0.537 nan 8.230 nan 0.000 0.433 238 H N -0.515 118.368 119.070 -0.312 0.000 2.353 238 H HA -0.052 4.504 4.556 0.001 0.000 0.300 238 H C 2.026 177.160 175.328 -0.324 0.000 1.090 238 H CA 1.696 57.451 56.048 -0.488 0.000 1.327 238 H CB -0.176 29.166 29.762 -0.700 0.000 1.383 238 H HN 0.373 nan 8.280 nan 0.000 0.508 239 A N 1.041 123.566 122.820 -0.491 0.000 1.877 239 A HA -0.072 4.248 4.320 0.001 0.000 0.216 239 A C 2.666 180.050 177.584 -0.334 0.000 1.186 239 A CA 1.922 53.703 52.037 -0.426 0.000 0.620 239 A CB -1.439 17.142 19.000 -0.699 0.000 0.822 239 A HN 0.639 nan 8.150 nan 0.000 0.443 240 A N -0.017 122.609 122.820 -0.322 0.000 1.902 240 A HA -0.216 4.104 4.320 0.001 0.000 0.217 240 A C 1.851 179.318 177.584 -0.194 0.000 1.181 240 A CA 2.269 54.179 52.037 -0.211 0.000 0.623 240 A CB -0.728 18.159 19.000 -0.189 0.000 0.818 240 A HN 0.574 nan 8.150 nan 0.000 0.443 241 D N -0.466 119.785 120.400 -0.249 0.000 2.117 241 D HA -0.121 4.520 4.640 0.001 0.000 0.197 241 D C 1.756 177.878 176.300 -0.296 0.000 0.987 241 D CA 1.652 55.502 54.000 -0.249 0.000 0.829 241 D CB -0.132 40.492 40.800 -0.292 0.000 0.961 241 D HN 0.155 nan 8.370 nan 0.000 0.460 242 V N 0.691 120.372 119.914 -0.388 0.000 2.427 242 V HA -0.148 3.972 4.120 0.001 0.000 0.248 242 V C 2.599 178.566 176.094 -0.211 0.000 1.051 242 V CA 1.630 63.717 62.300 -0.355 0.000 1.048 242 V CB -0.936 30.562 31.823 -0.540 0.000 0.666 242 V HN 0.342 nan 8.190 nan 0.000 0.456 243 A N -0.742 121.984 122.820 -0.155 0.000 1.902 243 A HA -0.269 4.051 4.320 0.001 0.000 0.217 243 A C 2.271 179.874 177.584 0.033 0.000 1.181 243 A CA 1.911 53.926 52.037 -0.036 0.000 0.623 243 A CB -0.537 18.465 19.000 0.003 0.000 0.818 243 A HN 0.489 nan 8.150 nan 0.000 0.443 244 Q N 0.138 119.938 119.800 0.000 0.000 2.119 244 Q HA -0.115 4.226 4.340 0.001 0.000 0.201 244 Q C 2.237 178.293 176.000 0.093 0.000 0.972 244 Q CA 1.865 57.711 55.803 0.071 0.000 0.847 244 Q CB -0.227 28.517 28.738 0.010 0.000 0.903 244 Q HN 0.600 nan 8.270 nan 0.000 0.433 245 S N -0.014 115.663 115.700 -0.039 0.000 2.368 245 S HA -0.097 4.373 4.470 0.001 0.000 0.224 245 S C 1.971 176.681 174.600 0.184 0.000 1.029 245 S CA 1.604 59.786 58.200 -0.031 0.000 0.988 245 S CB -0.350 62.716 63.200 -0.223 0.000 0.838 245 S HN 0.455 nan 8.310 nan 0.000 0.462 246 T N 0.751 115.356 114.554 0.086 0.000 2.746 246 T HA -0.153 4.198 4.350 0.001 0.000 0.267 246 T C 1.732 176.516 174.700 0.140 0.000 1.039 246 T CA 1.773 63.918 62.100 0.076 0.000 1.142 246 T CB -0.460 68.414 68.868 0.011 0.000 0.866 246 T HN 0.612 nan 8.240 nan 0.000 0.444 247 H N 0.954 120.076 119.070 0.087 0.000 2.352 247 H HA -0.018 4.538 4.556 0.001 0.000 0.299 247 H C 1.935 177.351 175.328 0.146 0.000 1.097 247 H CA 1.420 57.531 56.048 0.104 0.000 1.311 247 H CB -0.573 29.250 29.762 0.102 0.000 1.377 247 H HN 0.156 nan 8.280 nan 0.000 0.504 248 V N 0.570 120.510 119.914 0.043 0.000 2.379 248 V HA -0.186 3.934 4.120 0.001 0.000 0.245 248 V C 2.729 178.900 176.094 0.128 0.000 1.044 248 V CA 1.588 63.926 62.300 0.064 0.000 1.036 248 V CB -0.570 31.471 31.823 0.363 0.000 0.664 248 V HN 0.404 nan 8.190 nan 0.000 0.453 249 L N -0.640 120.713 121.223 0.216 0.000 2.083 249 L HA -0.182 4.158 4.340 0.001 0.000 0.209 249 L C 2.358 179.358 176.870 0.217 0.000 1.083 249 L CA 1.452 56.420 54.840 0.214 0.000 0.752 249 L CB -0.493 41.646 42.059 0.133 0.000 0.899 249 L HN 0.311 nan 8.230 nan 0.000 0.433 250 L N -1.046 120.260 121.223 0.139 0.000 2.275 250 L HA -0.143 4.197 4.340 0.001 0.000 0.215 250 L C 2.060 179.025 176.870 0.158 0.000 1.119 250 L CA 0.715 55.650 54.840 0.159 0.000 0.790 250 L CB -0.240 41.876 42.059 0.094 0.000 0.919 250 L HN 0.139 nan 8.230 nan 0.000 0.443 251 S N -1.420 114.322 115.700 0.070 0.000 2.634 251 S HA 0.040 4.510 4.470 0.001 0.000 0.221 251 S C 0.692 175.332 174.600 0.065 0.000 0.952 251 S CA -0.129 58.096 58.200 0.042 0.000 0.930 251 S CB -0.142 63.029 63.200 -0.049 0.000 0.780 251 S HN 0.291 nan 8.310 nan 0.000 0.498 252 T N 4.374 118.996 114.554 0.113 0.000 2.871 252 T HA 0.049 4.400 4.350 0.001 0.000 0.296 252 T C -1.533 173.196 174.700 0.048 0.000 0.998 252 T CA -0.749 61.407 62.100 0.094 0.000 1.162 252 T CB 0.698 69.660 68.868 0.156 0.000 0.947 252 T HN 0.082 nan 8.240 nan 0.000 0.536 253 P HA -0.214 nan 4.420 nan 0.000 0.218 253 P C 1.409 178.695 177.300 -0.022 0.000 1.154 253 P CA 1.212 64.311 63.100 -0.001 0.000 0.872 253 P CB 0.050 31.745 31.700 -0.008 0.000 0.790 254 A N -1.391 121.405 122.820 -0.041 0.000 2.125 254 A HA -0.087 4.234 4.320 0.001 0.000 0.219 254 A C 1.793 179.324 177.584 -0.089 0.000 1.156 254 A CA 1.164 53.154 52.037 -0.078 0.000 0.671 254 A CB -1.212 17.716 19.000 -0.120 0.000 0.794 254 A HN 0.195 nan 8.150 nan 0.000 0.459 255 L N -0.226 120.968 121.223 -0.048 0.000 2.818 255 L HA 0.159 4.499 4.340 0.001 0.000 0.243 255 L C -0.079 176.758 176.870 -0.056 0.000 1.185 255 L CA -0.489 54.310 54.840 -0.068 0.000 0.988 255 L CB -0.127 41.981 42.059 0.082 0.000 1.292 255 L HN 0.183 nan 8.230 nan 0.000 0.519 256 D N 1.166 121.545 120.400 -0.036 0.000 2.493 256 D HA 0.199 4.839 4.640 0.001 0.000 0.240 256 D C 1.239 177.510 176.300 -0.048 0.000 1.142 256 D CA 1.033 55.022 54.000 -0.018 0.000 0.872 256 D CB 0.929 41.719 40.800 -0.015 0.000 1.173 256 D HN 0.285 nan 8.370 nan 0.000 0.467 257 A N 2.337 125.145 122.820 -0.021 0.000 2.910 257 A HA -0.241 4.079 4.320 0.001 0.000 0.267 257 A C 1.682 179.214 177.584 -0.088 0.000 1.310 257 A CA 1.279 53.297 52.037 -0.030 0.000 0.934 257 A CB -1.907 17.075 19.000 -0.030 0.000 1.057 257 A HN 0.450 nan 8.150 nan 0.000 0.742 258 V N -1.660 118.140 119.914 -0.191 0.000 2.346 258 V HA 0.050 4.170 4.120 0.001 0.000 0.244 258 V C 1.292 177.135 176.094 -0.418 0.000 1.037 258 V CA 1.876 63.935 62.300 -0.402 0.000 1.029 258 V CB -0.439 30.946 31.823 -0.730 0.000 0.663 258 V HN 0.528 nan 8.190 nan 0.000 0.454 259 F N 0.834 120.811 119.950 0.044 0.000 2.379 259 F HA 0.454 4.982 4.527 0.000 0.000 0.332 259 F C 1.053 176.889 175.800 0.061 0.000 1.096 259 F CA -0.974 57.063 58.000 0.062 0.000 1.105 259 F CB 0.483 39.527 39.000 0.074 0.000 1.189 259 F HN -0.008 nan 8.300 nan 0.000 0.515 260 T N -2.247 112.475 114.554 0.279 0.000 2.828 260 T HA 0.109 4.459 4.350 0.001 0.000 0.290 260 T C 0.796 175.613 174.700 0.196 0.000 1.019 260 T CA -0.710 61.499 62.100 0.182 0.000 1.031 260 T CB 0.761 69.721 68.868 0.153 0.000 1.001 260 T HN 0.561 nan 8.240 nan 0.000 0.531 261 D N 0.039 120.544 120.400 0.176 0.000 2.178 261 D HA -0.077 4.563 4.640 0.001 0.000 0.202 261 D C 1.910 178.421 176.300 0.353 0.000 0.974 261 D CA 0.688 54.827 54.000 0.231 0.000 0.841 261 D CB -0.040 40.845 40.800 0.142 0.000 0.953 261 D HN 0.363 nan 8.370 nan 0.000 0.478 262 L N 1.515 122.939 121.223 0.335 0.000 2.093 262 L HA -0.119 4.221 4.340 0.001 0.000 0.208 262 L C 1.991 178.878 176.870 0.029 0.000 1.085 262 L CA 1.618 56.544 54.840 0.143 0.000 0.755 262 L CB -0.304 41.817 42.059 0.103 0.000 0.904 262 L HN -0.099 nan 8.230 nan 0.000 0.435 263 E N -0.550 119.709 120.200 0.098 0.000 2.106 263 E HA -0.204 4.147 4.350 0.001 0.000 0.192 263 E C 2.267 178.877 176.600 0.017 0.000 0.984 263 E CA 1.484 57.931 56.400 0.078 0.000 0.806 263 E CB -0.150 29.654 29.700 0.175 0.000 0.750 263 E HN 0.532 nan 8.360 nan 0.000 0.458 264 I N 0.735 121.340 120.570 0.058 0.000 2.179 264 I HA -0.263 3.908 4.170 0.001 0.000 0.242 264 I C 2.465 178.591 176.117 0.015 0.000 1.088 264 I CA 0.592 61.913 61.300 0.035 0.000 1.357 264 I CB -0.173 37.880 38.000 0.088 0.000 1.051 264 I HN 0.153 nan 8.210 nan 0.000 0.409 265 L N 1.297 122.513 121.223 -0.013 0.000 2.012 265 L HA -0.211 4.130 4.340 0.001 0.000 0.210 265 L C 2.572 179.480 176.870 0.063 0.000 1.073 265 L CA 2.297 57.093 54.840 -0.072 0.000 0.748 265 L CB -0.792 41.053 42.059 -0.355 0.000 0.891 265 L HN 0.204 nan 8.230 nan 0.000 0.431 266 A N -0.516 122.306 122.820 0.003 0.000 1.908 266 A HA -0.133 4.187 4.320 0.001 0.000 0.218 266 A C 2.455 180.132 177.584 0.155 0.000 1.181 266 A CA 2.049 54.134 52.037 0.081 0.000 0.627 266 A CB -1.259 17.753 19.000 0.019 0.000 0.818 266 A HN 0.629 nan 8.150 nan 0.000 0.445 267 A N -0.098 122.765 122.820 0.071 0.000 1.877 267 A HA -0.074 4.246 4.320 0.001 0.000 0.216 267 A C 2.125 179.765 177.584 0.093 0.000 1.186 267 A CA 1.571 53.630 52.037 0.038 0.000 0.620 267 A CB -0.603 18.362 19.000 -0.058 0.000 0.822 267 A HN 0.503 nan 8.150 nan 0.000 0.443 268 I N -2.025 118.636 120.570 0.152 0.000 2.315 268 I HA -0.181 3.989 4.170 0.001 0.000 0.248 268 I C 2.336 178.640 176.117 0.311 0.000 1.117 268 I CA 1.301 62.734 61.300 0.221 0.000 1.404 268 I CB -0.327 37.834 38.000 0.267 0.000 1.071 268 I HN 0.420 nan 8.210 nan 0.000 0.419 269 F N 2.005 122.108 119.950 0.255 0.000 2.102 269 F HA -0.207 4.320 4.527 0.000 0.000 0.298 269 F C 2.512 178.418 175.800 0.177 0.000 1.105 269 F CA 1.349 59.521 58.000 0.286 0.000 1.239 269 F CB -0.437 38.776 39.000 0.354 0.000 0.991 269 F HN -0.000 nan 8.300 nan 0.000 0.474 270 A N 0.601 123.509 122.820 0.147 0.000 1.892 270 A HA -0.162 4.158 4.320 0.001 0.000 0.218 270 A C 2.454 180.015 177.584 -0.039 0.000 1.188 270 A CA 2.234 54.278 52.037 0.011 0.000 0.631 270 A CB -1.675 17.372 19.000 0.077 0.000 0.822 270 A HN 0.544 nan 8.150 nan 0.000 0.447 271 A N -0.236 122.563 122.820 -0.034 0.000 1.883 271 A HA 0.103 4.423 4.320 0.001 0.000 0.217 271 A C 2.541 180.138 177.584 0.021 0.000 1.186 271 A CA 2.392 54.364 52.037 -0.108 0.000 0.624 271 A CB -1.122 17.814 19.000 -0.107 0.000 0.822 271 A HN 1.171 nan 8.150 nan 0.000 0.444 272 A N 0.349 123.161 122.820 -0.013 0.000 1.902 272 A HA -0.083 4.238 4.320 0.001 0.000 0.217 272 A C 2.084 179.673 177.584 0.009 0.000 1.181 272 A CA 1.657 53.680 52.037 -0.023 0.000 0.623 272 A CB -0.715 18.269 19.000 -0.028 0.000 0.818 272 A HN 1.094 nan 8.150 nan 0.000 0.443 273 I N -3.200 117.279 120.570 -0.152 0.000 3.728 273 I HA 0.014 4.185 4.170 0.001 0.000 0.307 273 I C 2.008 178.068 176.117 -0.095 0.000 1.276 273 I CA 0.874 62.077 61.300 -0.162 0.000 1.285 273 I CB -0.599 37.135 38.000 -0.443 0.000 1.038 273 I HN 0.494 nan 8.210 nan 0.000 0.445 274 H N 0.919 119.913 119.070 -0.126 0.000 2.496 274 H HA -0.194 4.362 4.556 0.001 0.000 0.296 274 H C 0.175 175.326 175.328 -0.295 0.000 1.107 274 H CA 1.836 57.816 56.048 -0.113 0.000 1.263 274 H CB -0.396 29.334 29.762 -0.052 0.000 1.369 274 H HN 0.428 nan 8.280 nan 0.000 0.541 275 D N 0.708 120.601 120.400 -0.846 0.000 2.563 275 D HA 0.122 4.763 4.640 0.001 0.000 0.237 275 D C -0.108 175.711 176.300 -0.801 0.000 1.282 275 D CA -0.307 53.028 54.000 -1.108 0.000 0.816 275 D CB 0.726 41.261 40.800 -0.441 0.000 1.066 275 D HN 0.126 nan 8.370 nan 0.000 0.501 276 V N 1.530 120.972 119.914 -0.785 0.000 2.694 276 V HA -0.052 4.068 4.120 0.001 0.000 0.306 276 V C 0.741 176.665 176.094 -0.284 0.000 1.054 276 V CA 0.909 62.583 62.300 -1.043 0.000 1.161 276 V CB 0.664 32.093 31.823 -0.656 0.000 0.916 276 V HN 0.396 nan 8.190 nan 0.000 0.490 277 D N 3.150 123.389 120.400 -0.269 0.000 2.945 277 D HA -0.232 4.409 4.640 0.001 0.000 0.225 277 D C 0.156 176.654 176.300 0.330 0.000 1.158 277 D CA 1.295 55.381 54.000 0.142 0.000 0.805 277 D CB -1.484 39.426 40.800 0.184 0.000 1.098 277 D HN 0.895 nan 8.370 nan 0.000 0.426 278 H N 0.066 119.261 119.070 0.210 0.000 2.975 278 H HA 0.129 4.685 4.556 0.001 0.000 0.303 278 H C -1.389 173.967 175.328 0.048 0.000 1.023 278 H CA -0.410 55.763 56.048 0.207 0.000 1.473 278 H CB 1.278 31.115 29.762 0.125 0.000 1.498 278 H HN 0.150 nan 8.280 nan 0.000 0.549 279 P HA 0.034 nan 4.420 nan 0.000 0.229 279 P C 0.667 177.933 177.300 -0.055 0.000 1.160 279 P CA 1.488 64.490 63.100 -0.163 0.000 0.777 279 P CB 0.668 32.271 31.700 -0.162 0.000 0.814 280 G N -0.560 108.401 108.800 0.269 0.000 2.163 280 G HA2 -0.135 3.826 3.960 0.001 0.000 0.213 280 G HA3 -0.135 3.826 3.960 0.001 0.000 0.213 280 G C 0.003 174.935 174.900 0.052 0.000 0.991 280 G CA -0.014 45.175 45.100 0.147 0.000 0.653 280 G HN 0.566 nan 8.290 nan 0.000 0.518 281 V N -1.175 118.736 119.914 -0.004 0.000 2.914 281 V HA 0.957 5.077 4.120 0.001 0.000 0.314 281 V C 0.587 176.691 176.094 0.016 0.000 1.084 281 V CA -0.043 62.168 62.300 -0.149 0.000 0.963 281 V CB 1.566 33.027 31.823 -0.604 0.000 1.025 281 V HN 1.416 nan 8.190 nan 0.000 0.432 282 S N 1.932 117.682 115.700 0.084 0.000 2.624 282 S HA 0.273 4.744 4.470 0.001 0.000 0.263 282 S C 0.785 175.451 174.600 0.111 0.000 1.287 282 S CA -0.110 58.162 58.200 0.120 0.000 0.990 282 S CB 0.541 63.825 63.200 0.140 0.000 0.950 282 S HN 0.814 nan 8.310 nan 0.000 0.561 283 N N 0.707 119.452 118.700 0.075 0.000 2.166 283 N HA -0.136 4.604 4.740 0.001 0.000 0.186 283 N C 1.708 177.266 175.510 0.079 0.000 1.019 283 N CA 1.413 54.496 53.050 0.056 0.000 0.856 283 N CB -0.735 37.777 38.487 0.043 0.000 0.993 283 N HN 0.744 nan 8.380 nan 0.000 0.426 284 Q N 0.170 120.025 119.800 0.090 0.000 2.124 284 Q HA -0.037 4.303 4.340 0.001 0.000 0.202 284 Q C 1.778 177.832 176.000 0.091 0.000 0.977 284 Q CA 1.058 56.905 55.803 0.073 0.000 0.850 284 Q CB -0.529 28.247 28.738 0.063 0.000 0.901 284 Q HN 0.399 nan 8.270 nan 0.000 0.429 285 F N -0.306 119.644 119.950 0.000 0.000 2.186 285 F HA -0.095 4.432 4.527 0.000 0.000 0.299 285 F C 1.439 177.231 175.800 -0.012 0.000 1.090 285 F CA 1.146 59.146 58.000 -0.001 0.000 1.307 285 F CB -0.059 38.948 39.000 0.011 0.000 1.019 285 F HN 0.084 nan 8.300 nan 0.000 0.489 286 L N -0.171 121.177 121.223 0.208 0.000 2.093 286 L HA -0.202 4.138 4.340 0.001 0.000 0.208 286 L C 2.439 179.290 176.870 -0.032 0.000 1.085 286 L CA 1.235 56.127 54.840 0.086 0.000 0.755 286 L CB -0.684 41.419 42.059 0.074 0.000 0.904 286 L HN 0.190 nan 8.230 nan 0.000 0.435 287 I N -0.018 120.541 120.570 -0.019 0.000 2.202 287 I HA -0.248 3.923 4.170 0.001 0.000 0.242 287 I C 2.089 178.157 176.117 -0.081 0.000 1.091 287 I CA 1.069 62.348 61.300 -0.035 0.000 1.368 287 I CB -0.411 37.584 38.000 -0.009 0.000 1.058 287 I HN 0.308 nan 8.210 nan 0.000 0.410 288 N N 0.502 119.132 118.700 -0.117 0.000 2.289 288 N HA -0.124 4.617 4.740 0.001 0.000 0.184 288 N C 1.594 176.974 175.510 -0.218 0.000 1.016 288 N CA 1.795 54.752 53.050 -0.155 0.000 0.872 288 N CB -0.491 37.898 38.487 -0.163 0.000 0.973 288 N HN 0.457 nan 8.380 nan 0.000 0.433 289 T N -2.171 112.200 114.554 -0.306 0.000 3.163 289 T HA 0.143 4.493 4.350 0.001 0.000 0.252 289 T C 0.117 174.721 174.700 -0.160 0.000 1.056 289 T CA -0.489 61.435 62.100 -0.294 0.000 0.947 289 T CB -0.218 68.371 68.868 -0.465 0.000 1.016 289 T HN 0.037 nan 8.240 nan 0.000 0.554 290 N N 1.386 120.014 118.700 -0.119 0.000 2.725 290 N HA -0.154 4.586 4.740 0.001 0.000 0.251 290 N C -0.075 175.396 175.510 -0.065 0.000 1.031 290 N CA 0.859 53.863 53.050 -0.077 0.000 0.720 290 N CB -1.714 36.733 38.487 -0.066 0.000 0.930 290 N HN 0.648 nan 8.380 nan 0.000 0.543 291 S N -0.315 115.348 115.700 -0.062 0.000 2.563 291 S HA 0.062 4.532 4.470 0.001 0.000 0.284 291 S C 1.443 176.012 174.600 -0.052 0.000 1.331 291 S CA -0.011 58.161 58.200 -0.047 0.000 1.047 291 S CB 0.902 64.084 63.200 -0.030 0.000 0.859 291 S HN 0.227 nan 8.310 nan 0.000 0.514 292 E N 2.619 122.785 120.200 -0.056 0.000 2.150 292 E HA -0.032 4.319 4.350 0.001 0.000 0.193 292 E C 1.645 178.186 176.600 -0.098 0.000 0.985 292 E CA 0.649 57.007 56.400 -0.070 0.000 0.814 292 E CB -0.224 29.438 29.700 -0.063 0.000 0.752 292 E HN 0.581 nan 8.360 nan 0.000 0.466 293 L N 0.374 121.542 121.223 -0.091 0.000 2.046 293 L HA -0.116 4.225 4.340 0.001 0.000 0.208 293 L C 2.052 178.896 176.870 -0.042 0.000 1.077 293 L CA 1.897 56.681 54.840 -0.093 0.000 0.747 293 L CB -0.823 41.184 42.059 -0.087 0.000 0.896 293 L HN 0.140 nan 8.230 nan 0.000 0.432 294 A N -0.850 121.961 122.820 -0.015 0.000 1.877 294 A HA -0.227 4.094 4.320 0.001 0.000 0.216 294 A C 2.229 179.807 177.584 -0.009 0.000 1.186 294 A CA 1.956 54.003 52.037 0.017 0.000 0.620 294 A CB -1.073 17.927 19.000 -0.000 0.000 0.822 294 A HN 0.438 nan 8.150 nan 0.000 0.443 295 L N -0.535 120.659 121.223 -0.048 0.000 2.012 295 L HA -0.183 4.158 4.340 0.001 0.000 0.210 295 L C 2.497 179.309 176.870 -0.097 0.000 1.073 295 L CA 2.748 57.553 54.840 -0.057 0.000 0.748 295 L CB -0.545 41.476 42.059 -0.062 0.000 0.891 295 L HN 0.548 nan 8.230 nan 0.000 0.431 296 M N -1.642 117.844 119.600 -0.191 0.000 2.106 296 M HA -0.282 4.198 4.480 0.001 0.000 0.259 296 M C 0.856 176.905 176.300 -0.419 0.000 1.068 296 M CA 1.882 56.964 55.300 -0.363 0.000 1.100 296 M CB -0.141 32.117 32.600 -0.571 0.000 1.351 296 M HN 0.331 nan 8.290 nan 0.000 0.404 297 Y N 0.150 120.450 120.300 0.000 0.000 2.625 297 Y HA 0.281 4.832 4.550 0.001 0.000 0.285 297 Y C 0.738 176.641 175.900 0.005 0.000 1.168 297 Y CA -0.655 57.449 58.100 0.008 0.000 1.250 297 Y CB -0.786 37.679 38.460 0.008 0.000 1.130 297 Y HN 0.358 nan 8.280 nan 0.000 0.526 298 N N 1.845 120.593 118.700 0.080 0.000 2.716 298 N HA -0.266 4.474 4.740 0.001 0.000 0.250 298 N C -0.487 175.061 175.510 0.063 0.000 1.033 298 N CA 1.353 54.436 53.050 0.054 0.000 0.727 298 N CB -0.729 37.790 38.487 0.053 0.000 0.950 298 N HN 0.557 nan 8.380 nan 0.000 0.541 299 D N -1.366 119.076 120.400 0.070 0.000 3.059 299 D HA -0.237 4.403 4.640 0.001 0.000 0.213 299 D C 0.121 176.459 176.300 0.063 0.000 1.144 299 D CA 1.648 55.683 54.000 0.058 0.000 0.975 299 D CB -0.932 39.887 40.800 0.032 0.000 1.125 299 D HN 0.833 nan 8.370 nan 0.000 0.412 300 E N -0.174 120.075 120.200 0.082 0.000 2.133 300 E HA 0.439 4.789 4.350 0.001 0.000 0.274 300 E C -0.223 176.401 176.600 0.041 0.000 0.930 300 E CA -0.337 56.098 56.400 0.058 0.000 0.770 300 E CB 0.759 30.492 29.700 0.054 0.000 1.104 300 E HN 0.014 nan 8.360 nan 0.000 0.403 301 S N 2.371 118.082 115.700 0.019 0.000 3.550 301 S HA -0.179 4.291 4.470 0.001 0.000 0.372 301 S C 1.142 175.697 174.600 -0.075 0.000 0.966 301 S CA 0.403 58.594 58.200 -0.015 0.000 1.229 301 S CB -1.712 61.472 63.200 -0.027 0.000 0.917 301 S HN 0.495 nan 8.310 nan 0.000 0.496 302 V N 0.771 120.676 119.914 -0.015 0.000 2.219 302 V HA -0.266 3.854 4.120 0.001 0.000 0.248 302 V C 2.291 178.317 176.094 -0.113 0.000 1.053 302 V CA 2.513 64.824 62.300 0.018 0.000 1.009 302 V CB -0.527 31.334 31.823 0.062 0.000 0.636 302 V HN 0.690 nan 8.190 nan 0.000 0.445 303 L N -0.564 120.563 121.223 -0.160 0.000 2.093 303 L HA -0.178 4.163 4.340 0.001 0.000 0.208 303 L C 2.646 179.193 176.870 -0.540 0.000 1.085 303 L CA 1.378 55.993 54.840 -0.375 0.000 0.755 303 L CB -0.547 41.290 42.059 -0.369 0.000 0.904 303 L HN 0.354 nan 8.230 nan 0.000 0.435 304 E N -0.045 120.048 120.200 -0.178 0.000 2.077 304 E HA -0.188 4.162 4.350 0.001 0.000 0.193 304 E C 1.943 178.448 176.600 -0.157 0.000 0.989 304 E CA 0.953 57.352 56.400 -0.002 0.000 0.800 304 E CB -0.239 29.492 29.700 0.052 0.000 0.746 304 E HN 0.341 nan 8.360 nan 0.000 0.452 305 N N -0.245 118.238 118.700 -0.361 0.000 2.309 305 N HA -0.152 4.589 4.740 0.001 0.000 0.182 305 N C 1.670 176.889 175.510 -0.484 0.000 1.018 305 N CA 0.966 53.658 53.050 -0.598 0.000 0.876 305 N CB -0.125 37.511 38.487 -1.420 0.000 0.972 305 N HN 0.277 nan 8.380 nan 0.000 0.434 306 H N 0.676 119.457 119.070 -0.483 0.000 2.363 306 H HA 0.006 4.563 4.556 0.001 0.000 0.301 306 H C 1.783 176.997 175.328 -0.190 0.000 1.074 306 H CA 1.608 57.520 56.048 -0.226 0.000 1.354 306 H CB -0.096 29.529 29.762 -0.228 0.000 1.397 306 H HN 0.250 nan 8.280 nan 0.000 0.516 307 H N 0.116 119.068 119.070 -0.196 0.000 2.352 307 H HA -0.117 4.439 4.556 0.001 0.000 0.299 307 H C 2.573 177.731 175.328 -0.283 0.000 1.097 307 H CA 1.469 57.357 56.048 -0.268 0.000 1.311 307 H CB -0.475 29.186 29.762 -0.168 0.000 1.377 307 H HN 0.353 nan 8.280 nan 0.000 0.504 308 L N 0.166 121.324 121.223 -0.109 0.000 2.017 308 L HA -0.147 4.193 4.340 0.001 0.000 0.208 308 L C 2.897 179.714 176.870 -0.089 0.000 1.073 308 L CA 0.999 55.733 54.840 -0.178 0.000 0.745 308 L CB -0.500 41.558 42.059 -0.002 0.000 0.894 308 L HN 0.228 nan 8.230 nan 0.000 0.432 309 A N -0.469 122.351 122.820 0.000 0.000 1.902 309 A HA -0.159 4.161 4.320 0.001 0.000 0.217 309 A C 2.291 179.885 177.584 0.016 0.000 1.181 309 A CA 1.945 54.043 52.037 0.102 0.000 0.623 309 A CB -0.808 18.276 19.000 0.139 0.000 0.818 309 A HN 0.214 nan 8.150 nan 0.000 0.443 310 V N -0.155 119.655 119.914 -0.173 0.000 2.307 310 V HA -0.129 3.991 4.120 0.001 0.000 0.245 310 V C 2.865 178.883 176.094 -0.127 0.000 1.045 310 V CA 1.834 64.018 62.300 -0.194 0.000 1.024 310 V CB -1.610 30.008 31.823 -0.341 0.000 0.651 310 V HN 0.595 nan 8.190 nan 0.000 0.449 311 G N -0.256 108.440 108.800 -0.173 0.000 2.476 311 G HA2 -0.269 3.691 3.960 0.001 0.000 0.218 311 G HA3 -0.269 3.691 3.960 0.001 0.000 0.218 311 G C 1.432 176.409 174.900 0.129 0.000 1.164 311 G CA 1.173 46.203 45.100 -0.117 0.000 0.768 311 G HN 0.432 nan 8.290 nan 0.000 0.560 312 F N 0.885 120.965 119.950 0.215 0.000 2.163 312 F HA 0.139 4.666 4.527 0.000 0.000 0.297 312 F C 2.514 178.413 175.800 0.165 0.000 1.094 312 F CA 1.148 59.285 58.000 0.228 0.000 1.290 312 F CB -0.526 38.571 39.000 0.162 0.000 1.017 312 F HN 0.088 nan 8.300 nan 0.000 0.483 313 K N 0.758 121.326 120.400 0.281 0.000 2.103 313 K HA -0.168 4.153 4.320 0.001 0.000 0.207 313 K C 2.039 178.720 176.600 0.134 0.000 1.048 313 K CA 1.152 57.539 56.287 0.166 0.000 0.930 313 K CB -0.374 32.182 32.500 0.093 0.000 0.716 313 K HN 0.268 nan 8.250 nan 0.000 0.444 314 L N 1.028 122.319 121.223 0.113 0.000 2.187 314 L HA -0.198 4.142 4.340 0.001 0.000 0.213 314 L C 2.191 179.215 176.870 0.256 0.000 1.100 314 L CA 0.800 55.687 54.840 0.078 0.000 0.765 314 L CB -0.380 41.623 42.059 -0.094 0.000 0.904 314 L HN 0.265 nan 8.230 nan 0.000 0.437 315 L N -0.718 120.716 121.223 0.351 0.000 2.265 315 L HA -0.232 4.109 4.340 0.001 0.000 0.215 315 L C 2.332 179.297 176.870 0.159 0.000 1.117 315 L CA 1.085 56.071 54.840 0.243 0.000 0.782 315 L CB -0.385 41.787 42.059 0.188 0.000 0.914 315 L HN 0.382 nan 8.230 nan 0.000 0.441 316 Q N -0.619 119.265 119.800 0.141 0.000 2.451 316 Q HA -0.007 4.334 4.340 0.001 0.000 0.206 316 Q C 0.244 176.295 176.000 0.084 0.000 0.947 316 Q CA 0.075 55.938 55.803 0.100 0.000 0.937 316 Q CB 0.283 29.073 28.738 0.086 0.000 1.025 316 Q HN 0.388 nan 8.270 nan 0.000 0.511 317 E N 1.406 121.659 120.200 0.088 0.000 2.408 317 E HA -0.025 4.326 4.350 0.001 0.000 0.259 317 E C -0.286 176.353 176.600 0.064 0.000 1.110 317 E CA -0.054 56.382 56.400 0.059 0.000 0.929 317 E CB 0.435 30.160 29.700 0.043 0.000 0.971 317 E HN 0.063 nan 8.360 nan 0.000 0.438 318 E N 0.991 121.199 120.200 0.013 0.000 2.729 318 E HA -0.167 4.183 4.350 0.001 0.000 0.246 318 E C -0.522 176.100 176.600 0.037 0.000 0.984 318 E CA 0.817 57.190 56.400 -0.044 0.000 0.951 318 E CB -0.602 28.980 29.700 -0.197 0.000 0.914 318 E HN 0.539 nan 8.360 nan 0.000 0.509 319 H N 1.642 120.737 119.070 0.041 0.000 2.820 319 H HA -0.239 4.318 4.556 0.001 0.000 0.295 319 H C 0.170 175.533 175.328 0.058 0.000 1.187 319 H CA 0.224 56.298 56.048 0.043 0.000 1.144 319 H CB -1.819 27.966 29.762 0.038 0.000 1.354 319 H HN 0.499 nan 8.280 nan 0.000 0.395 320 C N -0.180 119.230 119.300 0.182 0.000 3.183 320 C HA 0.030 4.490 4.460 0.001 0.000 0.285 320 C C 1.216 176.274 174.990 0.113 0.000 1.313 320 C CA -0.147 58.985 59.018 0.190 0.000 1.711 320 C CB -0.075 27.802 27.740 0.229 0.000 2.135 320 C HN 0.493 nan 8.230 nan 0.000 0.651 321 D N 2.082 122.516 120.400 0.057 0.000 2.455 321 D HA 0.095 4.735 4.640 0.001 0.000 0.234 321 D C 1.332 177.554 176.300 -0.130 0.000 1.224 321 D CA -0.089 53.892 54.000 -0.031 0.000 0.999 321 D CB -0.088 40.729 40.800 0.029 0.000 1.072 321 D HN 0.599 nan 8.370 nan 0.000 0.514 322 I N -0.962 119.383 120.570 -0.374 0.000 3.176 322 I HA 0.003 4.173 4.170 0.001 0.000 0.275 322 I C 0.304 176.142 176.117 -0.465 0.000 1.298 322 I CA 0.506 61.543 61.300 -0.439 0.000 1.445 322 I CB -0.269 37.362 38.000 -0.616 0.000 1.075 322 I HN 0.040 nan 8.210 nan 0.000 0.482 323 F N 0.621 120.507 119.950 -0.106 0.000 2.647 323 F HA 0.368 4.895 4.527 0.001 0.000 0.300 323 F C 1.902 177.673 175.800 -0.049 0.000 1.106 323 F CA -0.423 57.513 58.000 -0.107 0.000 1.313 323 F CB -0.220 38.666 39.000 -0.190 0.000 1.007 323 F HN 0.017 nan 8.300 nan 0.000 0.536 324 M N 0.445 120.097 119.600 0.088 0.000 2.144 324 M HA -0.245 4.236 4.480 0.001 0.000 0.260 324 M C 1.176 177.519 176.300 0.071 0.000 1.067 324 M CA 1.852 57.193 55.300 0.067 0.000 1.095 324 M CB -0.063 32.560 32.600 0.039 0.000 1.365 324 M HN 0.015 nan 8.290 nan 0.000 0.406 325 N N 0.539 119.292 118.700 0.088 0.000 2.336 325 N HA 0.199 4.939 4.740 0.001 0.000 0.189 325 N C -0.066 175.506 175.510 0.103 0.000 1.113 325 N CA 0.208 53.309 53.050 0.084 0.000 0.858 325 N CB 0.018 38.553 38.487 0.079 0.000 0.970 325 N HN 0.373 nan 8.380 nan 0.000 0.471 326 L N 0.949 122.244 121.223 0.121 0.000 2.453 326 L HA 0.140 4.480 4.340 0.001 0.000 0.261 326 L C 1.288 178.189 176.870 0.052 0.000 1.179 326 L CA -0.328 54.576 54.840 0.106 0.000 0.813 326 L CB 0.385 42.478 42.059 0.058 0.000 1.110 326 L HN 0.078 nan 8.230 nan 0.000 0.466 327 T N -2.134 112.442 114.554 0.037 0.000 2.788 327 T HA 0.089 4.439 4.350 0.001 0.000 0.287 327 T C 0.918 175.611 174.700 -0.012 0.000 1.007 327 T CA -0.653 61.454 62.100 0.013 0.000 1.005 327 T CB 1.184 70.057 68.868 0.010 0.000 1.012 327 T HN 0.665 nan 8.240 nan 0.000 0.530 328 K N 0.215 120.605 120.400 -0.017 0.000 2.103 328 K HA -0.179 4.142 4.320 0.001 0.000 0.207 328 K C 2.163 178.734 176.600 -0.049 0.000 1.048 328 K CA 1.490 57.757 56.287 -0.033 0.000 0.930 328 K CB -0.192 32.292 32.500 -0.026 0.000 0.716 328 K HN 0.560 nan 8.250 nan 0.000 0.444 329 K N 1.143 121.518 120.400 -0.041 0.000 2.057 329 K HA -0.125 4.195 4.320 0.001 0.000 0.206 329 K C 1.969 178.529 176.600 -0.068 0.000 1.050 329 K CA 1.668 57.924 56.287 -0.051 0.000 0.935 329 K CB -0.085 32.392 32.500 -0.038 0.000 0.715 329 K HN 0.250 nan 8.250 nan 0.000 0.439 330 Q N -0.166 119.603 119.800 -0.053 0.000 2.124 330 Q HA -0.074 4.266 4.340 0.001 0.000 0.202 330 Q C 2.183 178.095 176.000 -0.146 0.000 0.977 330 Q CA 1.466 57.228 55.803 -0.069 0.000 0.850 330 Q CB -0.073 28.661 28.738 -0.007 0.000 0.901 330 Q HN 0.270 nan 8.270 nan 0.000 0.429 331 R N 0.446 120.861 120.500 -0.142 0.000 2.075 331 R HA -0.134 4.207 4.340 0.001 0.000 0.232 331 R C 2.247 178.422 176.300 -0.207 0.000 1.126 331 R CA 1.263 57.239 56.100 -0.208 0.000 0.963 331 R CB -0.146 30.069 30.300 -0.142 0.000 0.858 331 R HN 0.385 nan 8.270 nan 0.000 0.435 332 Q N -0.274 119.436 119.800 -0.150 0.000 2.050 332 Q HA -0.104 4.236 4.340 0.001 0.000 0.202 332 Q C 2.050 177.964 176.000 -0.143 0.000 0.980 332 Q CA 1.875 57.596 55.803 -0.137 0.000 0.840 332 Q CB -0.110 28.567 28.738 -0.101 0.000 0.898 332 Q HN 0.293 nan 8.270 nan 0.000 0.424 333 T N 1.835 116.301 114.554 -0.145 0.000 2.708 333 T HA -0.146 4.205 4.350 0.001 0.000 0.266 333 T C 1.845 176.456 174.700 -0.149 0.000 1.037 333 T CA 1.057 63.063 62.100 -0.157 0.000 1.146 333 T CB -0.293 68.479 68.868 -0.159 0.000 0.865 333 T HN 0.226 nan 8.240 nan 0.000 0.435 334 L N 0.782 121.887 121.223 -0.197 0.000 2.017 334 L HA -0.070 4.271 4.340 0.001 0.000 0.208 334 L C 2.742 179.525 176.870 -0.145 0.000 1.073 334 L CA 1.598 56.300 54.840 -0.231 0.000 0.745 334 L CB -0.263 41.515 42.059 -0.469 0.000 0.894 334 L HN 0.090 nan 8.230 nan 0.000 0.432 335 R N -0.056 120.329 120.500 -0.191 0.000 2.083 335 R HA -0.269 4.071 4.340 0.001 0.000 0.237 335 R C 2.380 178.676 176.300 -0.007 0.000 1.137 335 R CA 2.032 58.035 56.100 -0.161 0.000 0.951 335 R CB -0.198 29.895 30.300 -0.346 0.000 0.851 335 R HN 0.213 nan 8.270 nan 0.000 0.434 336 K N 0.554 120.936 120.400 -0.030 0.000 2.097 336 K HA -0.066 4.255 4.320 0.001 0.000 0.206 336 K C 1.979 178.640 176.600 0.101 0.000 1.049 336 K CA 1.784 58.090 56.287 0.032 0.000 0.933 336 K CB -0.149 32.353 32.500 0.003 0.000 0.717 336 K HN 0.213 nan 8.250 nan 0.000 0.442 337 M N -0.385 119.272 119.600 0.095 0.000 2.132 337 M HA -0.121 4.359 4.480 0.001 0.000 0.263 337 M C 2.027 178.416 176.300 0.148 0.000 1.065 337 M CA 1.207 56.596 55.300 0.149 0.000 1.122 337 M CB -0.168 32.511 32.600 0.131 0.000 1.365 337 M HN -0.059 nan 8.290 nan 0.000 0.411 338 V N 0.827 120.851 119.914 0.183 0.000 2.358 338 V HA -0.252 3.869 4.120 0.001 0.000 0.246 338 V C 2.239 178.472 176.094 0.232 0.000 1.047 338 V CA 1.663 64.115 62.300 0.252 0.000 1.035 338 V CB -0.525 31.566 31.823 0.446 0.000 0.658 338 V HN 0.410 nan 8.190 nan 0.000 0.452 339 I N 0.167 120.903 120.570 0.276 0.000 2.163 339 I HA -0.286 3.885 4.170 0.001 0.000 0.243 339 I C 2.253 178.450 176.117 0.133 0.000 1.085 339 I CA 1.928 63.361 61.300 0.222 0.000 1.347 339 I CB -0.434 37.686 38.000 0.201 0.000 1.044 339 I HN 0.331 nan 8.210 nan 0.000 0.408 340 D N 0.373 120.845 120.400 0.120 0.000 2.117 340 D HA -0.183 4.458 4.640 0.001 0.000 0.197 340 D C 2.302 178.640 176.300 0.063 0.000 0.987 340 D CA 1.417 55.467 54.000 0.084 0.000 0.829 340 D CB -0.049 40.807 40.800 0.093 0.000 0.961 340 D HN 0.244 nan 8.370 nan 0.000 0.460 341 M N -0.569 119.074 119.600 0.072 0.000 2.200 341 M HA -0.086 4.394 4.480 0.001 0.000 0.265 341 M C 2.043 178.375 176.300 0.054 0.000 1.066 341 M CA 0.621 55.948 55.300 0.046 0.000 1.127 341 M CB 0.171 32.795 32.600 0.039 0.000 1.379 341 M HN -0.057 nan 8.290 nan 0.000 0.420 342 V N 0.707 120.667 119.914 0.076 0.000 2.379 342 V HA -0.219 3.901 4.120 0.001 0.000 0.245 342 V C 2.231 178.382 176.094 0.094 0.000 1.044 342 V CA 1.406 63.763 62.300 0.095 0.000 1.036 342 V CB -0.576 31.294 31.823 0.077 0.000 0.664 342 V HN 0.460 nan 8.190 nan 0.000 0.453 343 L N 0.353 121.616 121.223 0.068 0.000 2.191 343 L HA -0.140 4.200 4.340 0.001 0.000 0.212 343 L C 2.521 179.412 176.870 0.036 0.000 1.103 343 L CA 1.344 56.212 54.840 0.047 0.000 0.769 343 L CB -0.696 41.383 42.059 0.034 0.000 0.908 343 L HN 0.383 nan 8.230 nan 0.000 0.438 344 A N -0.270 122.566 122.820 0.027 0.000 2.209 344 A HA -0.106 4.215 4.320 0.001 0.000 0.212 344 A C 2.154 179.737 177.584 -0.002 0.000 1.158 344 A CA 1.509 53.534 52.037 -0.020 0.000 0.742 344 A CB -0.647 18.337 19.000 -0.027 0.000 0.790 344 A HN 0.508 nan 8.150 nan 0.000 0.472 345 T N -2.775 111.836 114.554 0.096 0.000 3.107 345 T HA 0.062 4.412 4.350 0.001 0.000 0.249 345 T C 0.427 175.250 174.700 0.205 0.000 1.096 345 T CA 0.293 62.516 62.100 0.203 0.000 1.012 345 T CB -0.297 68.745 68.868 0.290 0.000 0.977 345 T HN 0.285 nan 8.240 nan 0.000 0.527 346 D N 1.870 122.345 120.400 0.125 0.000 2.349 346 D HA 0.048 4.689 4.640 0.001 0.000 0.266 346 D C 1.293 177.662 176.300 0.115 0.000 1.293 346 D CA -0.371 53.698 54.000 0.115 0.000 0.926 346 D CB 0.580 41.419 40.800 0.066 0.000 1.090 346 D HN -0.022 nan 8.370 nan 0.000 0.502 347 M N 2.637 122.340 119.600 0.172 0.000 2.260 347 M HA -0.177 4.304 4.480 0.001 0.000 0.261 347 M C 1.984 178.381 176.300 0.162 0.000 1.066 347 M CA 0.962 56.385 55.300 0.205 0.000 1.082 347 M CB -1.424 31.301 32.600 0.207 0.000 1.388 347 M HN 0.522 nan 8.290 nan 0.000 0.419 348 S N -0.551 115.216 115.700 0.112 0.000 2.515 348 S HA -0.039 4.431 4.470 0.001 0.000 0.231 348 S C 1.499 176.145 174.600 0.076 0.000 0.987 348 S CA 0.527 58.781 58.200 0.091 0.000 0.936 348 S CB -0.125 63.114 63.200 0.066 0.000 0.766 348 S HN 0.327 nan 8.310 nan 0.000 0.528 349 K N 0.626 121.057 120.400 0.051 0.000 2.404 349 K HA 0.155 4.476 4.320 0.001 0.000 0.194 349 K C 1.300 177.876 176.600 -0.039 0.000 1.023 349 K CA 0.373 56.658 56.287 -0.003 0.000 1.094 349 K CB -0.549 31.927 32.500 -0.041 0.000 0.841 349 K HN 0.627 nan 8.250 nan 0.000 0.523 350 H N 1.865 120.894 119.070 -0.069 0.000 2.267 350 H HA -0.148 4.408 4.556 0.001 0.000 0.291 350 H C 1.780 177.107 175.328 -0.003 0.000 1.094 350 H CA 2.263 58.285 56.048 -0.045 0.000 1.227 350 H CB 0.182 30.031 29.762 0.146 0.000 1.351 350 H HN -0.074 nan 8.280 nan 0.000 0.483 351 M N 0.218 119.789 119.600 -0.049 0.000 2.159 351 M HA -0.135 4.345 4.480 0.001 0.000 0.263 351 M C 2.638 178.876 176.300 -0.103 0.000 1.063 351 M CA 1.724 56.967 55.300 -0.095 0.000 1.110 351 M CB -1.224 31.395 32.600 0.031 0.000 1.374 351 M HN 0.566 nan 8.290 nan 0.000 0.411 352 S N 0.222 115.877 115.700 -0.075 0.000 2.383 352 S HA -0.077 4.394 4.470 0.001 0.000 0.227 352 S C 2.056 176.601 174.600 -0.092 0.000 1.026 352 S CA 0.917 59.079 58.200 -0.063 0.000 0.981 352 S CB -0.856 62.318 63.200 -0.043 0.000 0.818 352 S HN 0.480 nan 8.310 nan 0.000 0.472 353 L N 0.162 121.298 121.223 -0.144 0.000 2.027 353 L HA 0.019 4.360 4.340 0.001 0.000 0.206 353 L C 2.667 179.461 176.870 -0.126 0.000 1.074 353 L CA 1.022 55.775 54.840 -0.146 0.000 0.745 353 L CB -0.659 41.263 42.059 -0.228 0.000 0.898 353 L HN 0.309 nan 8.230 nan 0.000 0.433 354 L N 0.373 121.476 121.223 -0.200 0.000 2.083 354 L HA -0.140 4.201 4.340 0.001 0.000 0.209 354 L C 2.613 179.436 176.870 -0.078 0.000 1.083 354 L CA 1.911 56.660 54.840 -0.151 0.000 0.752 354 L CB -0.712 41.198 42.059 -0.248 0.000 0.899 354 L HN 0.156 nan 8.230 nan 0.000 0.433 355 A N -0.826 121.950 122.820 -0.074 0.000 1.902 355 A HA -0.216 4.104 4.320 0.001 0.000 0.217 355 A C 2.008 179.572 177.584 -0.032 0.000 1.181 355 A CA 1.887 53.900 52.037 -0.040 0.000 0.623 355 A CB -0.781 18.200 19.000 -0.033 0.000 0.818 355 A HN 0.520 nan 8.150 nan 0.000 0.443 356 D N -0.448 119.929 120.400 -0.039 0.000 2.117 356 D HA -0.123 4.518 4.640 0.001 0.000 0.197 356 D C 1.841 178.128 176.300 -0.022 0.000 0.987 356 D CA 1.200 55.182 54.000 -0.030 0.000 0.829 356 D CB -0.425 40.355 40.800 -0.034 0.000 0.961 356 D HN 0.329 nan 8.370 nan 0.000 0.460 357 L N 1.348 122.561 121.223 -0.016 0.000 2.046 357 L HA -0.162 4.179 4.340 0.001 0.000 0.208 357 L C 1.961 178.822 176.870 -0.014 0.000 1.077 357 L CA 1.758 56.598 54.840 0.001 0.000 0.747 357 L CB -0.261 41.815 42.059 0.028 0.000 0.896 357 L HN -0.129 nan 8.230 nan 0.000 0.432 358 K N -1.516 118.874 120.400 -0.016 0.000 2.057 358 K HA -0.124 4.197 4.320 0.001 0.000 0.207 358 K C 1.903 178.491 176.600 -0.021 0.000 1.049 358 K CA 1.772 58.050 56.287 -0.016 0.000 0.931 358 K CB -0.399 32.097 32.500 -0.008 0.000 0.714 358 K HN 0.341 nan 8.250 nan 0.000 0.440 359 T N 1.354 115.896 114.554 -0.020 0.000 2.759 359 T HA -0.109 4.241 4.350 0.001 0.000 0.269 359 T C 1.741 176.424 174.700 -0.028 0.000 1.042 359 T CA 1.104 63.191 62.100 -0.022 0.000 1.140 359 T CB -0.029 68.827 68.868 -0.020 0.000 0.864 359 T HN 0.118 nan 8.240 nan 0.000 0.455 360 M N 0.604 120.184 119.600 -0.032 0.000 2.229 360 M HA 0.009 4.490 4.480 0.001 0.000 0.264 360 M C 2.403 178.668 176.300 -0.058 0.000 1.063 360 M CA 0.952 56.226 55.300 -0.043 0.000 1.114 360 M CB -1.127 31.448 32.600 -0.041 0.000 1.387 360 M HN 0.156 nan 8.290 nan 0.000 0.420 361 V N 0.320 120.200 119.914 -0.057 0.000 2.323 361 V HA -0.213 3.908 4.120 0.001 0.000 0.244 361 V C 2.166 178.230 176.094 -0.051 0.000 1.041 361 V CA 1.577 63.837 62.300 -0.066 0.000 1.025 361 V CB -0.706 31.082 31.823 -0.058 0.000 0.656 361 V HN 0.447 nan 8.190 nan 0.000 0.451 362 E N 0.590 120.768 120.200 -0.037 0.000 2.085 362 E HA -0.200 4.150 4.350 0.001 0.000 0.194 362 E C 1.923 178.505 176.600 -0.031 0.000 0.994 362 E CA 1.878 58.260 56.400 -0.029 0.000 0.801 362 E CB -0.257 29.430 29.700 -0.021 0.000 0.743 362 E HN 0.748 nan 8.360 nan 0.000 0.453 363 T N -0.834 113.700 114.554 -0.034 0.000 3.278 363 T HA 0.128 4.479 4.350 0.001 0.000 0.251 363 T C 0.359 175.033 174.700 -0.043 0.000 1.039 363 T CA -0.415 61.665 62.100 -0.034 0.000 0.935 363 T CB -0.037 68.813 68.868 -0.030 0.000 1.034 363 T HN -0.085 nan 8.240 nan 0.000 0.575 364 K N 1.963 122.332 120.400 -0.051 0.000 2.485 364 K HA 0.085 4.405 4.320 0.001 0.000 0.277 364 K C -0.531 176.034 176.600 -0.058 0.000 0.990 364 K CA 0.222 56.470 56.287 -0.065 0.000 0.994 364 K CB 0.286 32.742 32.500 -0.074 0.000 0.906 364 K HN 0.070 nan 8.250 nan 0.000 0.488 365 K N 3.589 123.950 120.400 -0.065 0.000 2.565 365 K HA 0.228 4.548 4.320 0.001 0.000 0.249 365 K C -0.944 175.617 176.600 -0.067 0.000 0.958 365 K CA -0.699 55.553 56.287 -0.058 0.000 0.806 365 K CB 1.687 34.157 32.500 -0.051 0.000 1.194 365 K HN 0.505 nan 8.250 nan 0.000 0.434 366 V N -1.034 118.844 119.914 -0.061 0.000 2.994 366 V HA 0.735 4.855 4.120 0.001 0.000 0.318 366 V C 0.502 176.565 176.094 -0.053 0.000 1.085 366 V CA -0.697 61.565 62.300 -0.063 0.000 0.998 366 V CB 1.552 33.337 31.823 -0.064 0.000 1.063 366 V HN 0.820 nan 8.190 nan 0.000 0.447 367 T N -0.787 113.736 114.554 -0.053 0.000 2.880 367 T HA 0.384 4.735 4.350 0.001 0.000 0.279 367 T C 1.430 176.107 174.700 -0.038 0.000 0.990 367 T CA 0.227 62.300 62.100 -0.044 0.000 0.938 367 T CB 1.006 69.847 68.868 -0.045 0.000 1.206 367 T HN 1.412 nan 8.240 nan 0.000 0.573 368 S N 0.999 116.679 115.700 -0.032 0.000 2.353 368 S HA -0.208 4.262 4.470 0.001 0.000 0.222 368 S C 2.290 176.873 174.600 -0.028 0.000 1.035 368 S CA 1.650 59.834 58.200 -0.028 0.000 1.025 368 S CB -1.591 61.595 63.200 -0.023 0.000 0.902 368 S HN 1.023 nan 8.310 nan 0.000 0.440 369 S N 1.338 117.020 115.700 -0.030 0.000 2.400 369 S HA 0.205 4.676 4.470 0.001 0.000 0.232 369 S C 1.861 176.441 174.600 -0.034 0.000 1.025 369 S CA 1.288 59.470 58.200 -0.029 0.000 0.993 369 S CB -1.134 62.048 63.200 -0.030 0.000 0.808 369 S HN 1.664 nan 8.310 nan 0.000 0.478 370 G N -0.320 108.455 108.800 -0.041 0.000 2.229 370 G HA2 -0.156 3.804 3.960 0.001 0.000 0.189 370 G HA3 -0.156 3.804 3.960 0.001 0.000 0.189 370 G C -0.002 174.862 174.900 -0.061 0.000 1.000 370 G CA -0.193 44.878 45.100 -0.048 0.000 0.663 370 G HN 0.616 nan 8.290 nan 0.000 0.493 371 V N 2.678 122.555 119.914 -0.062 0.000 2.715 371 V HA 0.406 4.527 4.120 0.001 0.000 0.299 371 V C 1.498 177.537 176.094 -0.092 0.000 1.054 371 V CA -0.251 62.002 62.300 -0.078 0.000 1.077 371 V CB 1.292 33.071 31.823 -0.073 0.000 0.972 371 V HN 0.360 nan 8.190 nan 0.000 0.484 372 L N 4.601 125.754 121.223 -0.117 0.000 2.473 372 L HA 0.268 4.609 4.340 0.001 0.000 0.268 372 L C -0.121 176.674 176.870 -0.126 0.000 1.215 372 L CA -0.018 54.746 54.840 -0.126 0.000 0.823 372 L CB 0.214 42.179 42.059 -0.157 0.000 1.099 372 L HN 0.420 nan 8.230 nan 0.000 0.483 373 L N 4.044 125.202 121.223 -0.108 0.000 2.294 373 L HA 0.420 4.760 4.340 0.001 0.000 0.283 373 L C -0.608 176.204 176.870 -0.097 0.000 1.015 373 L CA -0.187 54.595 54.840 -0.096 0.000 0.831 373 L CB 1.059 43.076 42.059 -0.070 0.000 1.217 373 L HN 0.495 nan 8.230 nan 0.000 0.420 374 L N 3.518 124.674 121.223 -0.112 0.000 2.551 374 L HA 0.241 4.581 4.340 0.001 0.000 0.248 374 L C 0.549 177.381 176.870 -0.064 0.000 1.509 374 L CA -0.213 54.570 54.840 -0.094 0.000 0.842 374 L CB 1.104 43.081 42.059 -0.137 0.000 1.087 374 L HN 0.538 nan 8.230 nan 0.000 0.512 375 D N 0.360 120.737 120.400 -0.039 0.000 2.264 375 D HA -0.011 4.629 4.640 0.001 0.000 0.208 375 D C 0.258 176.570 176.300 0.020 0.000 0.966 375 D CA 1.052 55.043 54.000 -0.014 0.000 0.864 375 D CB 0.448 41.240 40.800 -0.013 0.000 0.933 375 D HN 0.402 nan 8.370 nan 0.000 0.499 376 N N 0.183 118.898 118.700 0.026 0.000 2.372 376 N HA -0.004 4.737 4.740 0.001 0.000 0.291 376 N C 0.553 176.124 175.510 0.102 0.000 1.024 376 N CA -0.455 52.635 53.050 0.066 0.000 0.873 376 N CB 1.613 40.127 38.487 0.045 0.000 1.206 376 N HN -0.016 nan 8.380 nan 0.000 0.486 377 Y N 3.015 123.335 120.300 0.033 0.000 2.139 377 Y HA -0.322 4.228 4.550 0.001 0.000 0.282 377 Y C 2.324 178.256 175.900 0.053 0.000 1.179 377 Y CA 2.586 60.718 58.100 0.054 0.000 1.161 377 Y CB -0.517 37.969 38.460 0.045 0.000 0.970 377 Y HN 0.653 nan 8.280 nan 0.000 0.511 378 T N -2.600 111.928 114.554 -0.043 0.000 2.778 378 T HA -0.219 4.131 4.350 0.001 0.000 0.269 378 T C 1.528 176.137 174.700 -0.152 0.000 1.050 378 T CA 1.786 63.807 62.100 -0.132 0.000 1.137 378 T CB -0.420 68.444 68.868 -0.007 0.000 0.860 378 T HN 0.415 nan 8.240 nan 0.000 0.468 379 D N 0.854 121.200 120.400 -0.090 0.000 2.201 379 D HA 0.085 4.725 4.640 0.001 0.000 0.209 379 D C 2.579 178.849 176.300 -0.049 0.000 0.961 379 D CA 0.503 54.467 54.000 -0.062 0.000 0.861 379 D CB -0.170 40.609 40.800 -0.035 0.000 0.997 379 D HN 0.406 nan 8.370 nan 0.000 0.486 380 R N 0.466 120.947 120.500 -0.030 0.000 2.081 380 R HA -0.100 4.240 4.340 0.001 0.000 0.235 380 R C 2.244 178.570 176.300 0.044 0.000 1.131 380 R CA 0.621 56.790 56.100 0.116 0.000 0.960 380 R CB -0.369 30.075 30.300 0.239 0.000 0.856 380 R HN 0.131 nan 8.270 nan 0.000 0.436 381 I N 1.569 121.972 120.570 -0.277 0.000 2.454 381 I HA -0.224 3.947 4.170 0.001 0.000 0.254 381 I C 1.900 177.939 176.117 -0.129 0.000 1.156 381 I CA 1.506 62.628 61.300 -0.297 0.000 1.433 381 I CB -0.113 37.477 38.000 -0.682 0.000 1.082 381 I HN 0.092 nan 8.210 nan 0.000 0.432 382 Q N -0.321 119.419 119.800 -0.099 0.000 2.123 382 Q HA -0.011 4.330 4.340 0.001 0.000 0.199 382 Q C 2.401 178.418 176.000 0.028 0.000 0.966 382 Q CA 1.398 57.176 55.803 -0.040 0.000 0.845 382 Q CB -0.568 28.146 28.738 -0.041 0.000 0.907 382 Q HN 0.438 nan 8.270 nan 0.000 0.439 383 V N 1.079 121.044 119.914 0.085 0.000 2.453 383 V HA -0.170 3.950 4.120 0.001 0.000 0.247 383 V C 2.337 178.551 176.094 0.200 0.000 1.048 383 V CA 1.051 63.473 62.300 0.203 0.000 1.049 383 V CB -0.470 31.520 31.823 0.278 0.000 0.672 383 V HN 0.211 nan 8.190 nan 0.000 0.457 384 L N -0.600 120.666 121.223 0.071 0.000 2.093 384 L HA -0.120 4.220 4.340 0.001 0.000 0.208 384 L C 2.760 179.604 176.870 -0.042 0.000 1.085 384 L CA 1.473 56.274 54.840 -0.066 0.000 0.755 384 L CB -0.495 41.478 42.059 -0.143 0.000 0.904 384 L HN 0.203 nan 8.230 nan 0.000 0.435 385 R N -0.175 120.314 120.500 -0.019 0.000 2.081 385 R HA -0.128 4.212 4.340 0.001 0.000 0.235 385 R C 2.106 178.397 176.300 -0.015 0.000 1.131 385 R CA 1.358 57.445 56.100 -0.021 0.000 0.960 385 R CB -0.292 29.991 30.300 -0.029 0.000 0.856 385 R HN 0.398 nan 8.270 nan 0.000 0.436 386 N N 0.344 119.050 118.700 0.009 0.000 2.270 386 N HA -0.133 4.607 4.740 0.001 0.000 0.181 386 N C 1.716 177.125 175.510 -0.169 0.000 1.016 386 N CA 0.913 53.969 53.050 0.010 0.000 0.870 386 N CB 0.034 38.579 38.487 0.097 0.000 0.979 386 N HN 0.260 nan 8.380 nan 0.000 0.431 387 M N 0.703 120.180 119.600 -0.204 0.000 2.132 387 M HA -0.101 4.379 4.480 0.001 0.000 0.263 387 M C 1.679 177.770 176.300 -0.349 0.000 1.065 387 M CA 1.295 56.292 55.300 -0.506 0.000 1.122 387 M CB 0.094 32.545 32.600 -0.247 0.000 1.365 387 M HN -0.162 nan 8.290 nan 0.000 0.411 388 V N -0.045 119.761 119.914 -0.179 0.000 2.515 388 V HA -0.255 3.866 4.120 0.001 0.000 0.250 388 V C 2.349 178.384 176.094 -0.100 0.000 1.058 388 V CA 2.137 64.352 62.300 -0.142 0.000 1.064 388 V CB -1.266 30.498 31.823 -0.099 0.000 0.675 388 V HN 0.607 nan 8.190 nan 0.000 0.461 389 H N -0.346 118.622 119.070 -0.170 0.000 2.357 389 H HA -0.163 4.393 4.556 0.001 0.000 0.301 389 H C 2.226 177.459 175.328 -0.159 0.000 1.082 389 H CA 2.152 58.135 56.048 -0.108 0.000 1.342 389 H CB -0.569 29.148 29.762 -0.075 0.000 1.389 389 H HN 0.401 nan 8.280 nan 0.000 0.511 390 C N 0.343 119.394 119.300 -0.415 0.000 2.440 390 C HA 0.059 4.519 4.460 0.001 0.000 0.278 390 C C 3.088 177.991 174.990 -0.146 0.000 1.295 390 C CA 0.901 59.522 59.018 -0.663 0.000 1.738 390 C CB -1.283 25.596 27.740 -1.435 0.000 1.987 390 C HN 0.775 nan 8.230 nan 0.000 0.492 391 A N 0.360 123.103 122.820 -0.128 0.000 1.902 391 A HA -0.223 4.098 4.320 0.001 0.000 0.217 391 A C 1.878 179.432 177.584 -0.051 0.000 1.181 391 A CA 2.235 54.268 52.037 -0.006 0.000 0.623 391 A CB -0.667 18.273 19.000 -0.099 0.000 0.818 391 A HN 0.538 nan 8.150 nan 0.000 0.443 392 D N -0.416 119.938 120.400 -0.076 0.000 2.178 392 D HA -0.048 4.593 4.640 0.001 0.000 0.202 392 D C 1.000 177.362 176.300 0.104 0.000 0.974 392 D CA 0.832 54.852 54.000 0.033 0.000 0.841 392 D CB -0.095 40.764 40.800 0.098 0.000 0.953 392 D HN 0.384 nan 8.370 nan 0.000 0.478 393 L N 0.410 121.654 121.223 0.035 0.000 3.073 393 L HA 0.220 4.560 4.340 0.001 0.000 0.242 393 L C 1.176 178.184 176.870 0.230 0.000 1.317 393 L CA -0.095 54.800 54.840 0.091 0.000 1.081 393 L CB 0.357 42.376 42.059 -0.067 0.000 1.456 393 L HN -0.009 nan 8.230 nan 0.000 0.525 394 S N -3.390 112.413 115.700 0.171 0.000 2.535 394 S HA 0.010 4.481 4.470 0.001 0.000 0.214 394 S C 1.211 175.750 174.600 -0.103 0.000 0.980 394 S CA -0.196 58.098 58.200 0.157 0.000 0.907 394 S CB -0.189 63.135 63.200 0.207 0.000 0.790 394 S HN 0.498 nan 8.310 nan 0.000 0.510 395 N N 3.019 121.636 118.700 -0.138 0.000 2.060 395 N HA -0.081 4.659 4.740 0.001 0.000 0.195 395 N C -1.322 174.018 175.510 -0.282 0.000 1.028 395 N CA 1.654 54.619 53.050 -0.141 0.000 0.861 395 N CB -0.866 37.619 38.487 -0.004 0.000 1.029 395 N HN 0.420 nan 8.380 nan 0.000 0.428 396 P HA -0.066 nan 4.420 nan 0.000 0.230 396 P C 0.957 177.896 177.300 -0.601 0.000 1.158 396 P CA 1.164 63.556 63.100 -1.180 0.000 0.769 396 P CB -0.021 31.274 31.700 -0.674 0.000 0.807 397 T N -5.274 109.058 114.554 -0.370 0.000 3.086 397 T HA 0.157 4.508 4.350 0.001 0.000 0.250 397 T C 0.887 175.602 174.700 0.025 0.000 1.074 397 T CA -0.058 61.902 62.100 -0.233 0.000 0.988 397 T CB -0.174 68.430 68.868 -0.439 0.000 0.988 397 T HN -0.154 nan 8.240 nan 0.000 0.530 398 K N 1.724 122.107 120.400 -0.029 0.000 2.209 398 K HA 0.470 4.790 4.320 0.001 0.000 0.238 398 K C 0.461 177.110 176.600 0.082 0.000 1.028 398 K CA -0.533 55.769 56.287 0.025 0.000 0.935 398 K CB 0.873 33.388 32.500 0.026 0.000 1.162 398 K HN 0.193 nan 8.250 nan 0.000 0.485 399 S N 0.418 116.166 115.700 0.080 0.000 2.558 399 S HA -0.069 4.401 4.470 0.001 0.000 0.287 399 S C 1.462 176.101 174.600 0.065 0.000 1.321 399 S CA -0.369 57.863 58.200 0.052 0.000 1.048 399 S CB 0.141 63.354 63.200 0.022 0.000 0.844 399 S HN 0.487 nan 8.310 nan 0.000 0.512 400 L N 4.529 125.745 121.223 -0.010 0.000 2.081 400 L HA -0.102 4.239 4.340 0.001 0.000 0.212 400 L C 2.329 179.108 176.870 -0.152 0.000 1.080 400 L CA 2.458 57.239 54.840 -0.099 0.000 0.754 400 L CB -0.917 40.917 42.059 -0.374 0.000 0.893 400 L HN 0.960 nan 8.230 nan 0.000 0.433 401 E N -0.676 119.429 120.200 -0.158 0.000 2.085 401 E HA -0.238 4.112 4.350 0.001 0.000 0.194 401 E C 2.190 178.677 176.600 -0.188 0.000 0.994 401 E CA 1.714 57.998 56.400 -0.193 0.000 0.801 401 E CB -0.173 29.425 29.700 -0.169 0.000 0.743 401 E HN 0.619 nan 8.360 nan 0.000 0.453 402 L N -0.034 121.144 121.223 -0.075 0.000 2.023 402 L HA -0.173 4.167 4.340 0.001 0.000 0.205 402 L C 2.673 179.607 176.870 0.106 0.000 1.073 402 L CA 1.127 55.940 54.840 -0.045 0.000 0.745 402 L CB -0.767 41.398 42.059 0.176 0.000 0.900 402 L HN 0.259 nan 8.230 nan 0.000 0.435 403 Y N 1.607 121.999 120.300 0.154 0.000 2.114 403 Y HA -0.276 4.275 4.550 0.001 0.000 0.282 403 Y C 2.753 178.794 175.900 0.234 0.000 1.165 403 Y CA 1.481 59.762 58.100 0.303 0.000 1.148 403 Y CB -0.489 38.105 38.460 0.223 0.000 0.972 403 Y HN 0.052 nan 8.280 nan 0.000 0.504 404 R N -0.079 120.422 120.500 0.001 0.000 2.105 404 R HA -0.201 4.139 4.340 0.001 0.000 0.239 404 R C 2.211 178.475 176.300 -0.059 0.000 1.135 404 R CA 1.794 57.837 56.100 -0.095 0.000 0.967 404 R CB -0.391 29.782 30.300 -0.212 0.000 0.861 404 R HN 0.578 nan 8.270 nan 0.000 0.442 405 Q N -0.786 118.906 119.800 -0.181 0.000 2.119 405 Q HA -0.161 4.180 4.340 0.001 0.000 0.201 405 Q C 1.903 177.868 176.000 -0.058 0.000 0.972 405 Q CA 1.400 57.015 55.803 -0.313 0.000 0.847 405 Q CB -0.124 28.091 28.738 -0.871 0.000 0.903 405 Q HN 0.464 nan 8.270 nan 0.000 0.433 406 W N 0.591 122.014 121.300 0.205 0.000 2.358 406 W HA -0.161 4.499 4.660 0.001 0.000 0.303 406 W C 2.423 179.052 176.519 0.183 0.000 1.208 406 W CA 1.055 58.589 57.345 0.313 0.000 1.274 406 W CB -0.218 29.488 29.460 0.409 0.000 1.138 406 W HN 0.084 nan 8.180 nan 0.000 0.515 407 T N -0.050 114.703 114.554 0.332 0.000 2.746 407 T HA -0.199 4.151 4.350 0.001 0.000 0.267 407 T C 1.062 175.765 174.700 0.005 0.000 1.039 407 T CA 1.712 63.873 62.100 0.103 0.000 1.142 407 T CB -0.525 68.359 68.868 0.026 0.000 0.866 407 T HN 0.046 nan 8.240 nan 0.000 0.444 408 D N 0.987 121.403 120.400 0.027 0.000 2.123 408 D HA -0.053 4.587 4.640 0.001 0.000 0.196 408 D C 2.396 178.668 176.300 -0.048 0.000 0.992 408 D CA 0.962 54.950 54.000 -0.019 0.000 0.833 408 D CB -0.190 40.594 40.800 -0.026 0.000 0.954 408 D HN 0.363 nan 8.370 nan 0.000 0.455 409 R N -0.077 120.441 120.500 0.030 0.000 2.066 409 R HA -0.060 4.280 4.340 0.001 0.000 0.232 409 R C 2.355 178.603 176.300 -0.087 0.000 1.131 409 R CA 0.541 56.674 56.100 0.055 0.000 0.955 409 R CB -0.381 30.067 30.300 0.247 0.000 0.851 409 R HN 0.138 nan 8.270 nan 0.000 0.432 410 I N 0.799 121.235 120.570 -0.223 0.000 2.315 410 I HA -0.227 3.943 4.170 0.001 0.000 0.248 410 I C 1.930 177.505 176.117 -0.903 0.000 1.117 410 I CA 1.449 62.288 61.300 -0.769 0.000 1.404 410 I CB -0.011 37.322 38.000 -1.113 0.000 1.071 410 I HN 0.103 nan 8.210 nan 0.000 0.419 411 M N -0.295 118.954 119.600 -0.584 0.000 2.159 411 M HA -0.197 4.284 4.480 0.001 0.000 0.263 411 M C 2.216 177.990 176.300 -0.876 0.000 1.063 411 M CA 1.486 56.376 55.300 -0.684 0.000 1.110 411 M CB -1.470 30.822 32.600 -0.514 0.000 1.374 411 M HN 0.394 nan 8.290 nan 0.000 0.411 412 E N 0.304 120.236 120.200 -0.447 0.000 2.072 412 E HA -0.230 4.120 4.350 0.001 0.000 0.191 412 E C 1.952 178.463 176.600 -0.148 0.000 0.985 412 E CA 1.323 57.603 56.400 -0.200 0.000 0.801 412 E CB 0.058 29.716 29.700 -0.069 0.000 0.750 412 E HN 0.585 nan 8.360 nan 0.000 0.452 413 E N -0.659 119.404 120.200 -0.228 0.000 2.072 413 E HA -0.178 4.173 4.350 0.001 0.000 0.191 413 E C 1.801 178.360 176.600 -0.067 0.000 0.985 413 E CA 1.012 57.320 56.400 -0.153 0.000 0.801 413 E CB -0.095 29.479 29.700 -0.211 0.000 0.750 413 E HN 0.227 nan 8.360 nan 0.000 0.452 414 F N 0.144 119.970 119.950 -0.206 0.000 2.095 414 F HA -0.185 4.342 4.527 0.001 0.000 0.298 414 F C 2.069 177.884 175.800 0.025 0.000 1.104 414 F CA 0.907 58.815 58.000 -0.153 0.000 1.232 414 F CB -0.870 37.968 39.000 -0.270 0.000 0.987 414 F HN 0.129 nan 8.300 nan 0.000 0.475 415 F N 0.324 120.357 119.950 0.138 0.000 2.216 415 F HA -0.166 4.361 4.527 0.001 0.000 0.300 415 F C 2.398 178.206 175.800 0.015 0.000 1.085 415 F CA 0.658 58.683 58.000 0.042 0.000 1.326 415 F CB -1.605 37.395 39.000 0.001 0.000 1.027 415 F HN 0.132 nan 8.300 nan 0.000 0.497 416 Q N -0.167 119.741 119.800 0.180 0.000 2.020 416 Q HA -0.261 4.079 4.340 0.001 0.000 0.202 416 Q C 2.318 178.338 176.000 0.033 0.000 0.982 416 Q CA 1.750 57.600 55.803 0.077 0.000 0.838 416 Q CB -0.401 28.351 28.738 0.024 0.000 0.899 416 Q HN 0.493 nan 8.270 nan 0.000 0.423 417 Q N -0.202 119.606 119.800 0.014 0.000 2.124 417 Q HA -0.149 4.191 4.340 0.001 0.000 0.202 417 Q C 1.972 177.995 176.000 0.038 0.000 0.977 417 Q CA 1.450 57.204 55.803 -0.082 0.000 0.850 417 Q CB -0.249 28.438 28.738 -0.085 0.000 0.901 417 Q HN 0.433 nan 8.270 nan 0.000 0.429 418 G N 0.653 109.521 108.800 0.113 0.000 2.440 418 G HA2 -0.266 3.694 3.960 0.001 0.000 0.218 418 G HA3 -0.266 3.694 3.960 0.001 0.000 0.218 418 G C 0.921 175.879 174.900 0.097 0.000 1.154 418 G CA 1.090 46.263 45.100 0.121 0.000 0.767 418 G HN 0.393 nan 8.290 nan 0.000 0.552 419 D N 0.427 120.876 120.400 0.081 0.000 2.224 419 D HA -0.002 4.638 4.640 0.001 0.000 0.205 419 D C 2.459 178.807 176.300 0.079 0.000 0.965 419 D CA 0.659 54.700 54.000 0.067 0.000 0.852 419 D CB -0.061 40.770 40.800 0.052 0.000 0.947 419 D HN 0.322 nan 8.370 nan 0.000 0.494 420 K N 0.729 121.179 120.400 0.083 0.000 2.025 420 K HA -0.089 4.232 4.320 0.001 0.000 0.207 420 K C 2.054 178.778 176.600 0.205 0.000 1.049 420 K CA 0.893 57.254 56.287 0.124 0.000 0.933 420 K CB -0.021 32.522 32.500 0.072 0.000 0.714 420 K HN 0.199 nan 8.250 nan 0.000 0.438 421 E N 0.632 120.984 120.200 0.253 0.000 2.051 421 E HA -0.213 4.137 4.350 0.001 0.000 0.192 421 E C 2.194 178.868 176.600 0.124 0.000 0.991 421 E CA 0.960 57.499 56.400 0.232 0.000 0.799 421 E CB -0.085 29.751 29.700 0.226 0.000 0.748 421 E HN 0.204 nan 8.360 nan 0.000 0.449 422 R N 1.312 121.875 120.500 0.105 0.000 2.083 422 R HA -0.199 4.141 4.340 0.001 0.000 0.237 422 R C 2.237 178.575 176.300 0.064 0.000 1.137 422 R CA 1.759 57.904 56.100 0.075 0.000 0.951 422 R CB -0.089 30.256 30.300 0.075 0.000 0.851 422 R HN 0.135 nan 8.270 nan 0.000 0.434 423 E N 0.191 120.433 120.200 0.070 0.000 2.409 423 E HA -0.143 4.208 4.350 0.001 0.000 0.198 423 E C 0.595 177.227 176.600 0.052 0.000 1.024 423 E CA 0.640 57.074 56.400 0.057 0.000 0.861 423 E CB 0.235 29.970 29.700 0.059 0.000 0.788 423 E HN 0.330 nan 8.360 nan 0.000 0.521 424 R N -0.805 119.732 120.500 0.061 0.000 2.609 424 R HA 0.177 4.517 4.340 0.001 0.000 0.326 424 R C 0.826 177.140 176.300 0.024 0.000 1.090 424 R CA 0.378 56.503 56.100 0.042 0.000 1.072 424 R CB 0.707 31.035 30.300 0.048 0.000 1.330 424 R HN 0.168 nan 8.270 nan 0.000 0.572 425 G N 1.662 110.478 108.800 0.026 0.000 2.244 425 G HA2 -0.340 3.621 3.960 0.001 0.000 0.274 425 G HA3 -0.340 3.621 3.960 0.001 0.000 0.274 425 G C 0.291 175.198 174.900 0.012 0.000 1.002 425 G CA 0.671 45.781 45.100 0.016 0.000 0.740 425 G HN 0.269 nan 8.290 nan 0.000 0.516 426 M N -0.421 119.192 119.600 0.021 0.000 2.283 426 M HA 0.439 4.919 4.480 0.001 0.000 0.314 426 M C 0.310 176.626 176.300 0.026 0.000 1.153 426 M CA -0.366 54.941 55.300 0.012 0.000 1.084 426 M CB 0.608 33.215 32.600 0.013 0.000 1.468 426 M HN 0.146 nan 8.290 nan 0.000 0.474 427 E N 1.539 121.749 120.200 0.017 0.000 2.223 427 E HA 0.296 4.646 4.350 0.001 0.000 0.282 427 E C -0.834 175.790 176.600 0.040 0.000 1.046 427 E CA -0.043 56.371 56.400 0.022 0.000 0.857 427 E CB 0.190 29.896 29.700 0.009 0.000 1.055 427 E HN 0.386 nan 8.360 nan 0.000 0.409 428 I N 2.626 123.224 120.570 0.047 0.000 2.668 428 I HA -0.059 4.111 4.170 0.001 0.000 0.285 428 I C 0.430 176.572 176.117 0.041 0.000 1.168 428 I CA 0.169 61.505 61.300 0.060 0.000 1.424 428 I CB 0.361 38.396 38.000 0.058 0.000 1.377 428 I HN 0.446 nan 8.210 nan 0.000 0.560 429 S N 7.331 123.060 115.700 0.049 0.000 2.584 429 S HA 0.175 4.646 4.470 0.001 0.000 0.270 429 S C -2.109 172.469 174.600 -0.037 0.000 1.346 429 S CA -0.831 57.376 58.200 0.011 0.000 1.018 429 S CB 0.357 63.571 63.200 0.024 0.000 0.899 429 S HN 0.424 nan 8.310 nan 0.000 0.542 430 P HA 0.107 nan 4.420 nan 0.000 0.264 430 P C 0.446 177.618 177.300 -0.215 0.000 1.193 430 P CA 0.392 63.428 63.100 -0.107 0.000 0.763 430 P CB 0.260 31.898 31.700 -0.104 0.000 0.810 431 M N -0.048 119.456 119.600 -0.160 0.000 2.954 431 M HA -0.205 4.276 4.480 0.001 0.000 0.195 431 M C 0.746 177.014 176.300 -0.054 0.000 0.617 431 M CA 1.071 56.243 55.300 -0.212 0.000 0.746 431 M CB -2.926 29.290 32.600 -0.640 0.000 2.677 431 M HN 0.347 nan 8.290 nan 0.000 0.286 432 C N 0.823 120.110 119.300 -0.022 0.000 2.626 432 C HA 0.152 4.613 4.460 0.001 0.000 0.266 432 C C 1.070 176.201 174.990 0.236 0.000 1.317 432 C CA -0.331 58.795 59.018 0.179 0.000 1.716 432 C CB -0.699 27.095 27.740 0.090 0.000 1.819 432 C HN 0.436 nan 8.230 nan 0.000 0.578 433 D N 1.683 122.159 120.400 0.126 0.000 2.428 433 D HA 0.065 4.706 4.640 0.001 0.000 0.221 433 D C 1.222 177.383 176.300 -0.231 0.000 1.123 433 D CA -0.042 53.949 54.000 -0.015 0.000 0.869 433 D CB 0.676 41.486 40.800 0.017 0.000 1.032 433 D HN 0.503 nan 8.370 nan 0.000 0.506 434 K N 3.007 122.976 120.400 -0.719 0.000 2.442 434 K HA -0.146 4.174 4.320 0.001 0.000 0.198 434 K C 0.623 176.764 176.600 -0.766 0.000 1.044 434 K CA 1.011 56.456 56.287 -1.403 0.000 0.948 434 K CB 0.007 31.573 32.500 -1.556 0.000 0.762 434 K HN 0.423 nan 8.250 nan 0.000 0.472 435 H N 0.820 119.733 119.070 -0.262 0.000 2.553 435 H HA 0.058 4.614 4.556 0.001 0.000 0.265 435 H C 0.898 176.174 175.328 -0.086 0.000 0.964 435 H CA 1.418 57.379 56.048 -0.146 0.000 1.156 435 H CB 0.919 30.620 29.762 -0.101 0.000 1.411 435 H HN 0.554 nan 8.280 nan 0.000 0.558 436 T N -3.118 111.439 114.554 0.006 0.000 3.328 436 T HA 0.474 4.824 4.350 0.001 0.000 0.305 436 T C 0.623 175.344 174.700 0.036 0.000 0.939 436 T CA -0.141 61.976 62.100 0.028 0.000 0.950 436 T CB -0.116 68.773 68.868 0.035 0.000 1.182 436 T HN 0.223 nan 8.240 nan 0.000 0.545 437 A N 1.035 123.882 122.820 0.045 0.000 2.401 437 A HA 0.676 4.996 4.320 0.001 0.000 0.259 437 A C 0.418 178.072 177.584 0.116 0.000 1.103 437 A CA -0.392 51.724 52.037 0.133 0.000 0.789 437 A CB 0.545 19.754 19.000 0.348 0.000 1.035 437 A HN 0.383 nan 8.150 nan 0.000 0.491 438 S N 2.693 118.451 115.700 0.097 0.000 2.426 438 S HA 0.321 4.791 4.470 0.001 0.000 0.236 438 S C 1.140 175.789 174.600 0.083 0.000 1.368 438 S CA -0.638 57.609 58.200 0.080 0.000 1.154 438 S CB -0.185 63.049 63.200 0.057 0.000 1.037 438 S HN 0.547 nan 8.310 nan 0.000 0.481 439 V N 4.474 124.451 119.914 0.105 0.000 2.231 439 V HA -0.211 3.909 4.120 0.001 0.000 0.248 439 V C 2.263 178.385 176.094 0.046 0.000 1.054 439 V CA 2.173 64.523 62.300 0.084 0.000 1.015 439 V CB -0.699 31.198 31.823 0.123 0.000 0.638 439 V HN 0.647 nan 8.190 nan 0.000 0.444 440 E N 0.131 120.398 120.200 0.112 0.000 2.051 440 E HA -0.214 4.136 4.350 0.001 0.000 0.192 440 E C 2.201 178.851 176.600 0.083 0.000 0.991 440 E CA 1.443 57.943 56.400 0.167 0.000 0.799 440 E CB -0.385 29.427 29.700 0.186 0.000 0.748 440 E HN 0.577 nan 8.360 nan 0.000 0.449 441 K N 0.317 120.759 120.400 0.069 0.000 2.097 441 K HA -0.090 4.231 4.320 0.001 0.000 0.206 441 K C 2.056 178.696 176.600 0.068 0.000 1.049 441 K CA 1.415 57.741 56.287 0.065 0.000 0.933 441 K CB -0.020 32.514 32.500 0.057 0.000 0.717 441 K HN -0.001 nan 8.250 nan 0.000 0.442 442 S N 0.738 116.468 115.700 0.050 0.000 2.383 442 S HA -0.098 4.372 4.470 0.001 0.000 0.227 442 S C 1.775 176.421 174.600 0.077 0.000 1.026 442 S CA 0.798 59.031 58.200 0.055 0.000 0.981 442 S CB -0.127 63.084 63.200 0.019 0.000 0.818 442 S HN 0.332 nan 8.310 nan 0.000 0.472 443 Q N 0.859 120.654 119.800 -0.009 0.000 2.084 443 Q HA -0.025 4.315 4.340 0.001 0.000 0.202 443 Q C 2.418 178.506 176.000 0.146 0.000 0.978 443 Q CA 0.988 56.797 55.803 0.010 0.000 0.844 443 Q CB -0.829 27.614 28.738 -0.492 0.000 0.898 443 Q HN 0.431 nan 8.270 nan 0.000 0.426 444 V N 0.214 120.193 119.914 0.107 0.000 2.343 444 V HA -0.198 3.922 4.120 0.001 0.000 0.247 444 V C 2.295 178.451 176.094 0.103 0.000 1.051 444 V CA 1.938 64.309 62.300 0.117 0.000 1.036 444 V CB -1.190 30.688 31.823 0.092 0.000 0.654 444 V HN 0.429 nan 8.190 nan 0.000 0.451 445 G N -0.842 108.045 108.800 0.145 0.000 2.402 445 G HA2 -0.283 3.677 3.960 0.001 0.000 0.216 445 G HA3 -0.283 3.677 3.960 0.001 0.000 0.216 445 G C 1.521 176.614 174.900 0.322 0.000 1.162 445 G CA 0.848 46.077 45.100 0.215 0.000 0.777 445 G HN 0.430 nan 8.290 nan 0.000 0.539 446 F N 1.810 121.834 119.950 0.122 0.000 2.065 446 F HA -0.079 4.449 4.527 0.001 0.000 0.298 446 F C 2.467 178.338 175.800 0.118 0.000 1.112 446 F CA 1.037 59.105 58.000 0.114 0.000 1.212 446 F CB -0.511 38.537 39.000 0.080 0.000 0.975 446 F HN 0.126 nan 8.300 nan 0.000 0.476 447 I N -0.059 120.540 120.570 0.048 0.000 2.163 447 I HA -0.294 3.877 4.170 0.001 0.000 0.240 447 I C 2.162 178.284 176.117 0.008 0.000 1.081 447 I CA 1.619 62.884 61.300 -0.057 0.000 1.353 447 I CB -0.730 37.297 38.000 0.045 0.000 1.054 447 I HN 0.029 nan 8.210 nan 0.000 0.407 448 D N 0.348 120.729 120.400 -0.031 0.000 2.133 448 D HA -0.216 4.425 4.640 0.001 0.000 0.195 448 D C 2.066 178.296 176.300 -0.117 0.000 0.997 448 D CA 1.854 55.763 54.000 -0.151 0.000 0.840 448 D CB -0.344 40.247 40.800 -0.348 0.000 0.947 448 D HN 0.444 nan 8.370 nan 0.000 0.452 449 Y N -0.663 119.685 120.300 0.081 0.000 2.448 449 Y HA 0.194 4.744 4.550 0.000 0.000 0.289 449 Y C 2.171 178.121 175.900 0.083 0.000 1.114 449 Y CA 0.194 58.348 58.100 0.090 0.000 1.235 449 Y CB 0.505 39.021 38.460 0.093 0.000 1.045 449 Y HN -0.074 nan 8.280 nan 0.000 0.554 450 I N -2.552 118.113 120.570 0.158 0.000 3.650 450 I HA -0.075 4.095 4.170 0.001 0.000 0.261 450 I C 1.745 177.823 176.117 -0.065 0.000 1.154 450 I CA 0.203 61.496 61.300 -0.012 0.000 1.418 450 I CB -0.194 37.734 38.000 -0.119 0.000 1.539 450 I HN -0.214 nan 8.210 nan 0.000 0.449 451 V N 1.255 121.021 119.914 -0.247 0.000 2.307 451 V HA -0.285 3.835 4.120 0.001 0.000 0.245 451 V C 2.474 178.646 176.094 0.130 0.000 1.045 451 V CA 2.132 64.346 62.300 -0.143 0.000 1.024 451 V CB -1.010 30.582 31.823 -0.385 0.000 0.651 451 V HN 0.485 nan 8.190 nan 0.000 0.449 452 H N 0.977 120.070 119.070 0.038 0.000 2.326 452 H HA -0.085 4.471 4.556 0.000 0.000 0.301 452 H C 0.017 175.428 175.328 0.139 0.000 1.081 452 H CA 2.110 58.220 56.048 0.103 0.000 1.334 452 H CB -0.955 28.834 29.762 0.046 0.000 1.385 452 H HN 0.310 nan 8.280 nan 0.000 0.504 453 P HA -0.159 nan 4.420 nan 0.000 0.216 453 P C 1.880 179.242 177.300 0.104 0.000 1.150 453 P CA 0.976 64.181 63.100 0.175 0.000 0.843 453 P CB -0.137 31.697 31.700 0.223 0.000 0.787 454 L N -1.955 119.337 121.223 0.116 0.000 2.023 454 L HA -0.016 4.324 4.340 0.001 0.000 0.205 454 L C 2.048 178.884 176.870 -0.058 0.000 1.073 454 L CA 1.726 56.581 54.840 0.025 0.000 0.745 454 L CB -1.404 40.661 42.059 0.010 0.000 0.900 454 L HN -0.057 nan 8.230 nan 0.000 0.435 455 W N 0.408 121.682 121.300 -0.043 0.000 2.425 455 W HA -0.125 4.536 4.660 0.001 0.000 0.277 455 W C 2.622 179.113 176.519 -0.048 0.000 1.231 455 W CA 1.408 58.732 57.345 -0.035 0.000 1.248 455 W CB -0.095 29.299 29.460 -0.110 0.000 1.117 455 W HN 0.332 nan 8.180 nan 0.000 0.568 456 E N -0.304 119.899 120.200 0.006 0.000 2.077 456 E HA -0.192 4.158 4.350 0.001 0.000 0.193 456 E C 1.790 178.408 176.600 0.029 0.000 0.989 456 E CA 1.990 58.354 56.400 -0.060 0.000 0.800 456 E CB -0.166 29.436 29.700 -0.163 0.000 0.746 456 E HN 0.087 nan 8.360 nan 0.000 0.452 457 T N 0.700 115.279 114.554 0.041 0.000 2.821 457 T HA -0.155 4.195 4.350 0.001 0.000 0.267 457 T C 1.234 175.958 174.700 0.040 0.000 1.046 457 T CA 1.009 63.128 62.100 0.032 0.000 1.139 457 T CB -0.413 68.473 68.868 0.030 0.000 0.871 457 T HN 0.435 nan 8.240 nan 0.000 0.454 458 W N 2.127 123.366 121.300 -0.103 0.000 2.388 458 W HA -0.046 4.614 4.660 0.001 0.000 0.294 458 W C 2.390 178.884 176.519 -0.041 0.000 1.212 458 W CA 1.098 58.370 57.345 -0.121 0.000 1.271 458 W CB -0.429 28.860 29.460 -0.285 0.000 1.126 458 W HN 0.293 nan 8.180 nan 0.000 0.535 459 A N 0.660 123.553 122.820 0.122 0.000 1.933 459 A HA -0.222 4.099 4.320 0.001 0.000 0.218 459 A C 1.678 179.212 177.584 -0.083 0.000 1.175 459 A CA 2.000 54.060 52.037 0.038 0.000 0.628 459 A CB -0.934 18.127 19.000 0.101 0.000 0.814 459 A HN 0.213 nan 8.150 nan 0.000 0.444 460 D N -0.469 119.886 120.400 -0.074 0.000 2.144 460 D HA -0.109 4.532 4.640 0.001 0.000 0.200 460 D C 1.853 178.062 176.300 -0.152 0.000 0.978 460 D CA 1.137 55.085 54.000 -0.086 0.000 0.833 460 D CB -0.339 40.430 40.800 -0.053 0.000 0.961 460 D HN 0.357 nan 8.370 nan 0.000 0.470 461 L N 0.917 121.997 121.223 -0.238 0.000 2.017 461 L HA -0.126 4.214 4.340 0.001 0.000 0.208 461 L C 1.884 178.540 176.870 -0.356 0.000 1.073 461 L CA 1.430 56.079 54.840 -0.318 0.000 0.745 461 L CB -0.240 41.543 42.059 -0.461 0.000 0.894 461 L HN 0.042 nan 8.230 nan 0.000 0.432 462 V N -2.267 117.378 119.914 -0.448 0.000 3.271 462 V HA 0.190 4.310 4.120 0.001 0.000 0.327 462 V C 0.864 176.843 176.094 -0.191 0.000 1.389 462 V CA -0.463 61.632 62.300 -0.342 0.000 1.156 462 V CB -1.130 30.438 31.823 -0.426 0.000 1.103 462 V HN 0.500 nan 8.190 nan 0.000 0.453 463 Q N 2.992 122.699 119.800 -0.155 0.000 2.368 463 Q HA 0.018 4.359 4.340 0.001 0.000 0.331 463 Q C -1.459 174.496 176.000 -0.075 0.000 1.086 463 Q CA 0.164 55.912 55.803 -0.091 0.000 1.031 463 Q CB 1.025 29.718 28.738 -0.074 0.000 1.125 463 Q HN 0.512 nan 8.270 nan 0.000 0.389 464 P HA 0.123 nan 4.420 nan 0.000 0.276 464 P C -0.565 176.713 177.300 -0.036 0.000 1.585 464 P CA -0.137 62.939 63.100 -0.040 0.000 1.162 464 P CB 0.543 32.226 31.700 -0.028 0.000 1.556 465 D N 1.658 122.032 120.400 -0.044 0.000 2.190 465 D HA -0.129 4.511 4.640 0.001 0.000 0.200 465 D C 1.526 177.808 176.300 -0.029 0.000 0.992 465 D CA 1.435 55.416 54.000 -0.032 0.000 0.854 465 D CB -0.274 40.511 40.800 -0.027 0.000 0.936 465 D HN 0.254 nan 8.370 nan 0.000 0.462 466 A N 0.212 123.029 122.820 -0.006 0.000 2.507 466 A HA 0.090 4.411 4.320 0.001 0.000 0.270 466 A C 1.733 179.305 177.584 -0.019 0.000 1.318 466 A CA -0.139 51.904 52.037 0.009 0.000 0.924 466 A CB 0.258 19.386 19.000 0.214 0.000 1.061 466 A HN -0.075 nan 8.150 nan 0.000 0.516 467 Q N 0.966 120.750 119.800 -0.026 0.000 2.084 467 Q HA -0.166 4.175 4.340 0.001 0.000 0.202 467 Q C 1.049 177.026 176.000 -0.039 0.000 0.978 467 Q CA 2.255 58.046 55.803 -0.020 0.000 0.844 467 Q CB -0.181 28.550 28.738 -0.013 0.000 0.898 467 Q HN 0.591 nan 8.270 nan 0.000 0.426 468 D N -0.402 119.963 120.400 -0.059 0.000 2.178 468 D HA -0.113 4.528 4.640 0.001 0.000 0.201 468 D C 1.857 178.096 176.300 -0.103 0.000 0.980 468 D CA 0.983 54.947 54.000 -0.060 0.000 0.842 468 D CB -0.055 40.715 40.800 -0.050 0.000 0.948 468 D HN 0.369 nan 8.370 nan 0.000 0.472 469 I N 0.555 121.004 120.570 -0.201 0.000 2.226 469 I HA -0.217 3.953 4.170 0.001 0.000 0.245 469 I C 2.523 178.495 176.117 -0.242 0.000 1.100 469 I CA 0.587 61.688 61.300 -0.332 0.000 1.374 469 I CB -0.072 37.545 38.000 -0.637 0.000 1.057 469 I HN -0.010 nan 8.210 nan 0.000 0.413 470 L N 0.311 121.452 121.223 -0.136 0.000 2.056 470 L HA -0.238 4.102 4.340 0.001 0.000 0.207 470 L C 2.203 179.070 176.870 -0.005 0.000 1.078 470 L CA 1.381 56.188 54.840 -0.055 0.000 0.749 470 L CB -0.541 41.524 42.059 0.009 0.000 0.901 470 L HN 0.289 nan 8.230 nan 0.000 0.433 471 D N -0.677 119.719 120.400 -0.007 0.000 2.092 471 D HA -0.177 4.463 4.640 0.001 0.000 0.193 471 D C 2.061 178.373 176.300 0.020 0.000 0.994 471 D CA 1.841 55.852 54.000 0.019 0.000 0.828 471 D CB -0.333 40.473 40.800 0.010 0.000 0.963 471 D HN 0.246 nan 8.370 nan 0.000 0.450 472 T N 1.475 116.025 114.554 -0.007 0.000 2.720 472 T HA -0.166 4.184 4.350 0.001 0.000 0.268 472 T C 1.924 176.629 174.700 0.009 0.000 1.037 472 T CA 0.702 62.806 62.100 0.006 0.000 1.144 472 T CB -0.409 68.460 68.868 0.002 0.000 0.864 472 T HN 0.028 nan 8.240 nan 0.000 0.444 473 L N 1.551 122.749 121.223 -0.040 0.000 2.012 473 L HA -0.084 4.257 4.340 0.001 0.000 0.210 473 L C 2.402 179.320 176.870 0.080 0.000 1.073 473 L CA 1.980 56.800 54.840 -0.032 0.000 0.748 473 L CB -0.808 41.201 42.059 -0.084 0.000 0.891 473 L HN 0.110 nan 8.230 nan 0.000 0.431 474 E N -0.210 120.051 120.200 0.103 0.000 2.077 474 E HA -0.217 4.133 4.350 0.001 0.000 0.193 474 E C 1.867 178.536 176.600 0.115 0.000 0.989 474 E CA 1.697 58.163 56.400 0.110 0.000 0.800 474 E CB -0.331 29.428 29.700 0.098 0.000 0.746 474 E HN 0.558 nan 8.360 nan 0.000 0.452 475 D N -0.018 120.447 120.400 0.108 0.000 2.117 475 D HA -0.130 4.511 4.640 0.001 0.000 0.197 475 D C 1.558 177.979 176.300 0.202 0.000 0.987 475 D CA 0.966 55.042 54.000 0.128 0.000 0.829 475 D CB -0.416 40.438 40.800 0.091 0.000 0.961 475 D HN 0.195 nan 8.370 nan 0.000 0.460 476 N N 0.664 119.497 118.700 0.222 0.000 2.166 476 N HA -0.133 4.607 4.740 0.001 0.000 0.186 476 N C 1.760 177.581 175.510 0.517 0.000 1.019 476 N CA 0.419 53.700 53.050 0.384 0.000 0.856 476 N CB -0.205 38.548 38.487 0.443 0.000 0.993 476 N HN 0.144 nan 8.380 nan 0.000 0.426 477 R N 1.519 122.235 120.500 0.360 0.000 2.073 477 R HA -0.011 4.330 4.340 0.001 0.000 0.234 477 R C 1.174 177.642 176.300 0.279 0.000 1.134 477 R CA 1.199 57.487 56.100 0.314 0.000 0.952 477 R CB -0.490 29.911 30.300 0.168 0.000 0.850 477 R HN 0.258 nan 8.270 nan 0.000 0.433 478 N N -0.098 118.731 118.700 0.217 0.000 2.223 478 N HA -0.197 4.544 4.740 0.001 0.000 0.185 478 N C 1.496 177.118 175.510 0.187 0.000 1.016 478 N CA 1.264 54.410 53.050 0.161 0.000 0.863 478 N CB -0.562 37.998 38.487 0.122 0.000 0.983 478 N HN 0.345 nan 8.380 nan 0.000 0.429 479 W N 1.227 122.573 121.300 0.075 0.000 2.354 479 W HA -0.151 4.509 4.660 0.000 0.000 0.315 479 W C 1.867 178.380 176.519 -0.010 0.000 1.206 479 W CA 1.180 58.528 57.345 0.004 0.000 1.290 479 W CB -0.690 28.742 29.460 -0.047 0.000 1.152 479 W HN -0.016 nan 8.180 nan 0.000 0.489 480 Y N 0.769 121.228 120.300 0.265 0.000 2.274 480 Y HA -0.286 4.265 4.550 0.001 0.000 0.290 480 Y C 2.793 178.635 175.900 -0.095 0.000 1.145 480 Y CA 2.358 60.475 58.100 0.028 0.000 1.203 480 Y CB -1.003 37.588 38.460 0.218 0.000 0.984 480 Y HN 0.190 nan 8.280 nan 0.000 0.533 481 Q N -0.224 119.650 119.800 0.123 0.000 2.167 481 Q HA -0.170 4.170 4.340 0.001 0.000 0.202 481 Q C 2.176 178.143 176.000 -0.054 0.000 0.970 481 Q CA 1.773 57.603 55.803 0.044 0.000 0.855 481 Q CB -0.128 28.642 28.738 0.055 0.000 0.911 481 Q HN 0.506 nan 8.270 nan 0.000 0.438 482 S N -0.866 114.750 115.700 -0.141 0.000 2.522 482 S HA 0.025 4.495 4.470 0.001 0.000 0.227 482 S C 1.569 175.993 174.600 -0.294 0.000 0.986 482 S CA 0.235 58.317 58.200 -0.198 0.000 0.929 482 S CB 0.169 63.239 63.200 -0.215 0.000 0.769 482 S HN 0.302 nan 8.310 nan 0.000 0.529 483 M N 1.103 120.467 119.600 -0.394 0.000 2.428 483 M HA 0.437 4.918 4.480 0.001 0.000 0.239 483 M C 0.067 176.259 176.300 -0.181 0.000 1.121 483 M CA -0.082 54.974 55.300 -0.406 0.000 1.019 483 M CB -0.609 31.558 32.600 -0.721 0.000 1.485 483 M HN 0.299 nan 8.290 nan 0.000 0.484 484 I N 3.782 124.290 120.570 -0.103 0.000 2.436 484 I HA 0.056 4.226 4.170 0.001 0.000 0.289 484 I C -1.117 174.974 176.117 -0.042 0.000 1.083 484 I CA -1.156 60.122 61.300 -0.037 0.000 1.372 484 I CB 0.234 38.230 38.000 -0.006 0.000 1.408 484 I HN 0.098 nan 8.210 nan 0.000 0.516 485 P HA 0.000 nan 4.420 nan 0.000 0.216 485 P CA 0.000 63.084 63.100 -0.026 0.000 0.800 485 P CB 0.000 31.691 31.700 -0.015 0.000 0.726