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 3mtk_1_A DATA FIRST_RESID 186 DATA SEQUENCE KLEFLAFYDE LTGLPNKNSL IRWLNLKVSQ XDCIDTYLIF LEVRDLEKLN DATA SEQUENCE VTYGYDLVDE LIIHISKRIK DIAGEGNKAF KIGFDRFAII CKSENISDFI DATA SEQUENCE ERXLSQLLLP YNVNGNLIRV NFNIGAAQIE XXXXAAANLX RRCDLALIKA DATA SEQUENCE KEEGLNEYVI FKPXIEIQ 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 186 K HA 0.000 nan 4.320 nan 0.000 0.191 186 K C 0.000 176.678 176.600 0.130 0.000 0.988 186 K CA 0.000 56.333 56.287 0.077 0.000 0.838 186 K CB 0.000 32.564 32.500 0.106 0.000 1.064 187 L N 1.753 123.043 121.223 0.113 0.000 2.375 187 L HA 0.244 4.446 4.340 -0.230 0.000 0.215 187 L C 1.848 178.781 176.870 0.106 0.000 1.108 187 L CA 1.705 56.598 54.840 0.089 0.000 0.830 187 L CB -0.058 42.033 42.059 0.053 0.000 0.959 187 L HN 0.771 nan 8.230 nan 0.000 0.457 188 E N -1.357 118.960 120.200 0.196 0.000 2.122 188 E HA -0.208 4.004 4.350 -0.230 0.000 0.190 188 E C 1.952 178.808 176.600 0.427 0.000 0.977 188 E CA 0.699 57.281 56.400 0.303 0.000 0.820 188 E CB -0.113 29.803 29.700 0.361 0.000 0.770 188 E HN 0.484 nan 8.360 nan 0.000 0.462 189 F N 0.472 120.587 119.950 0.275 0.000 2.259 189 F HA -0.070 4.318 4.527 -0.231 0.000 0.298 189 F C 1.735 177.688 175.800 0.255 0.000 1.088 189 F CA 0.582 58.807 58.000 0.375 0.000 1.358 189 F CB 0.079 39.190 39.000 0.186 0.000 1.040 189 F HN 0.072 nan 8.300 nan 0.000 0.505 190 L N 0.193 121.615 121.223 0.332 0.000 2.217 190 L HA 0.128 4.330 4.340 -0.230 0.000 0.211 190 L C 2.319 179.152 176.870 -0.062 0.000 1.107 190 L CA 1.671 56.602 54.840 0.153 0.000 0.783 190 L CB -1.085 41.056 42.059 0.137 0.000 0.919 190 L HN 0.197 nan 8.230 nan 0.000 0.442 191 A N -2.422 120.284 122.820 -0.190 0.000 2.030 191 A HA 0.041 4.223 4.320 -0.230 0.000 0.215 191 A C 1.560 178.680 177.584 -0.774 0.000 1.164 191 A CA 0.814 52.526 52.037 -0.543 0.000 0.697 191 A CB -0.323 18.189 19.000 -0.813 0.000 0.827 191 A HN 0.369 nan 8.150 nan 0.000 0.457 192 F N -2.866 116.988 119.950 -0.160 0.000 2.752 192 F HA 0.369 4.757 4.527 -0.230 0.000 0.310 192 F C 0.042 175.445 175.800 -0.662 0.000 1.097 192 F CA -0.589 57.164 58.000 -0.412 0.000 1.238 192 F CB 0.180 38.849 39.000 -0.552 0.000 1.061 192 F HN 0.068 nan 8.300 nan 0.000 0.591 193 Y N -0.411 119.783 120.300 -0.177 0.000 2.630 193 Y HA 0.416 4.828 4.550 -0.231 0.000 0.337 193 Y C -0.450 175.208 175.900 -0.404 0.000 1.051 193 Y CA -1.948 55.938 58.100 -0.357 0.000 1.121 193 Y CB 0.833 38.842 38.460 -0.751 0.000 1.299 193 Y HN -0.287 nan 8.280 nan 0.000 0.498 194 D N 0.717 121.075 120.400 -0.071 0.000 2.280 194 D HA 0.123 4.624 4.640 -0.230 0.000 0.243 194 D C 0.850 177.175 176.300 0.041 0.000 1.129 194 D CA -0.151 53.838 54.000 -0.018 0.000 0.848 194 D CB 1.109 41.933 40.800 0.040 0.000 1.107 194 D HN 0.582 nan 8.370 nan 0.000 0.471 195 E N 3.229 123.500 120.200 0.119 0.000 2.045 195 E HA -0.268 3.944 4.350 -0.230 0.000 0.212 195 E C 1.563 178.314 176.600 0.251 0.000 1.039 195 E CA 1.711 58.285 56.400 0.291 0.000 0.860 195 E CB -0.504 29.326 29.700 0.216 0.000 0.776 195 E HN 0.621 nan 8.360 nan 0.000 0.467 196 L N -0.217 121.106 121.223 0.167 0.000 2.046 196 L HA -0.117 4.085 4.340 -0.230 0.000 0.208 196 L C 2.558 179.518 176.870 0.151 0.000 1.077 196 L CA 2.605 57.532 54.840 0.146 0.000 0.747 196 L CB -0.863 41.269 42.059 0.122 0.000 0.896 196 L HN 0.390 nan 8.230 nan 0.000 0.432 197 T N -2.140 112.504 114.554 0.150 0.000 3.031 197 T HA 0.206 4.418 4.350 -0.230 0.000 0.254 197 T C 1.375 176.177 174.700 0.171 0.000 1.060 197 T CA 0.932 63.130 62.100 0.164 0.000 1.135 197 T CB -0.047 68.935 68.868 0.189 0.000 0.896 197 T HN 0.689 nan 8.240 nan 0.000 0.472 198 G N 0.690 109.603 108.800 0.188 0.000 2.225 198 G HA2 -0.180 3.642 3.960 -0.230 0.000 0.254 198 G HA3 -0.180 3.642 3.960 -0.230 0.000 0.254 198 G C -0.066 174.950 174.900 0.194 0.000 0.988 198 G CA 0.308 45.530 45.100 0.204 0.000 0.625 198 G HN 0.520 nan 8.290 nan 0.000 0.527 199 L N 2.866 124.206 121.223 0.195 0.000 2.452 199 L HA 0.442 4.644 4.340 -0.230 0.000 0.267 199 L C -1.247 175.801 176.870 0.297 0.000 1.188 199 L CA -1.885 53.084 54.840 0.215 0.000 0.821 199 L CB 0.089 42.269 42.059 0.201 0.000 1.102 199 L HN 0.017 nan 8.230 nan 0.000 0.470 200 P HA 0.081 nan 4.420 nan 0.000 0.271 200 P C -0.989 176.490 177.300 0.299 0.000 1.218 200 P CA -0.333 62.924 63.100 0.262 0.000 0.780 200 P CB 0.509 32.480 31.700 0.452 0.000 0.901 201 N N 1.453 120.232 118.700 0.131 0.000 2.531 201 N HA 0.139 4.741 4.740 -0.230 0.000 0.301 201 N C 1.084 176.658 175.510 0.107 0.000 1.310 201 N CA -0.845 52.268 53.050 0.105 0.000 0.949 201 N CB 0.524 39.010 38.487 -0.003 0.000 1.111 201 N HN 0.242 nan 8.380 nan 0.000 0.565 202 K N -0.337 120.077 120.400 0.024 0.000 2.211 202 K HA -0.055 4.127 4.320 -0.230 0.000 0.203 202 K C 1.256 177.849 176.600 -0.012 0.000 1.050 202 K CA 0.943 57.224 56.287 -0.010 0.000 0.945 202 K CB -0.104 32.383 32.500 -0.023 0.000 0.732 202 K HN 0.412 nan 8.250 nan 0.000 0.451 203 N N 0.390 119.092 118.700 0.004 0.000 2.142 203 N HA -0.094 4.508 4.740 -0.230 0.000 0.186 203 N C 1.715 177.268 175.510 0.071 0.000 1.023 203 N CA 1.324 54.394 53.050 0.033 0.000 0.852 203 N CB -0.281 38.209 38.487 0.005 0.000 0.998 203 N HN 0.082 nan 8.380 nan 0.000 0.424 204 S N 1.371 117.129 115.700 0.097 0.000 2.382 204 S HA -0.082 4.250 4.470 -0.230 0.000 0.228 204 S C 1.942 176.575 174.600 0.055 0.000 1.027 204 S CA 0.444 58.647 58.200 0.005 0.000 0.991 204 S CB -0.290 62.965 63.200 0.091 0.000 0.823 204 S HN 0.227 nan 8.310 nan 0.000 0.469 205 L N 2.033 123.187 121.223 -0.114 0.000 2.046 205 L HA -0.007 4.195 4.340 -0.230 0.000 0.208 205 L C 1.862 178.635 176.870 -0.161 0.000 1.077 205 L CA 1.570 56.110 54.840 -0.500 0.000 0.747 205 L CB -0.577 41.150 42.059 -0.554 0.000 0.896 205 L HN 0.277 nan 8.230 nan 0.000 0.432 206 I N -0.882 119.643 120.570 -0.075 0.000 2.179 206 I HA -0.284 3.748 4.170 -0.230 0.000 0.242 206 I C 2.694 178.796 176.117 -0.024 0.000 1.088 206 I CA 1.174 62.456 61.300 -0.030 0.000 1.357 206 I CB -0.355 37.638 38.000 -0.012 0.000 1.051 206 I HN 0.261 nan 8.210 nan 0.000 0.409 207 R N 0.006 120.465 120.500 -0.068 0.000 2.082 207 R HA -0.217 3.985 4.340 -0.230 0.000 0.234 207 R C 2.204 178.469 176.300 -0.059 0.000 1.136 207 R CA 1.836 57.855 56.100 -0.134 0.000 0.935 207 R CB -0.467 29.630 30.300 -0.339 0.000 0.842 207 R HN 0.415 nan 8.270 nan 0.000 0.430 208 W N 1.120 122.396 121.300 -0.040 0.000 2.364 208 W HA -0.113 4.408 4.660 -0.231 0.000 0.281 208 W C 1.962 178.466 176.519 -0.026 0.000 1.219 208 W CA 0.811 58.151 57.345 -0.008 0.000 1.220 208 W CB -0.503 28.998 29.460 0.069 0.000 1.127 208 W HN 0.194 nan 8.180 nan 0.000 0.556 209 L N 0.165 121.475 121.223 0.145 0.000 2.044 209 L HA -0.227 3.975 4.340 -0.230 0.000 0.205 209 L C 2.233 179.133 176.870 0.050 0.000 1.075 209 L CA 1.104 55.985 54.840 0.067 0.000 0.747 209 L CB -0.836 41.233 42.059 0.015 0.000 0.903 209 L HN -0.141 nan 8.230 nan 0.000 0.435 210 N N 0.142 118.862 118.700 0.033 0.000 2.149 210 N HA -0.214 4.388 4.740 -0.230 0.000 0.188 210 N C 1.758 177.285 175.510 0.029 0.000 1.019 210 N CA 1.201 54.262 53.050 0.018 0.000 0.857 210 N CB -0.386 38.102 38.487 0.001 0.000 0.997 210 N HN 0.171 nan 8.380 nan 0.000 0.426 211 L N 1.830 123.086 121.223 0.055 0.000 1.976 211 L HA -0.121 4.081 4.340 -0.230 0.000 0.209 211 L C 2.073 178.984 176.870 0.067 0.000 1.071 211 L CA 1.685 56.567 54.840 0.070 0.000 0.746 211 L CB -0.364 41.774 42.059 0.132 0.000 0.890 211 L HN -0.062 nan 8.230 nan 0.000 0.432 212 K N -0.781 119.671 120.400 0.087 0.000 2.127 212 K HA -0.185 3.997 4.320 -0.230 0.000 0.208 212 K C 2.064 178.675 176.600 0.019 0.000 1.047 212 K CA 1.661 57.980 56.287 0.052 0.000 0.927 212 K CB -0.960 31.571 32.500 0.052 0.000 0.716 212 K HN 0.343 nan 8.250 nan 0.000 0.450 213 V N 1.115 121.038 119.914 0.015 0.000 3.217 213 V HA -0.133 3.849 4.120 -0.230 0.000 0.264 213 V C 1.777 177.870 176.094 -0.002 0.000 1.135 213 V CA 1.310 63.609 62.300 -0.002 0.000 1.142 213 V CB -0.131 31.689 31.823 -0.005 0.000 0.754 213 V HN 0.222 nan 8.190 nan 0.000 0.484 214 S N 0.237 115.941 115.700 0.007 0.000 2.371 214 S HA -0.110 4.222 4.470 -0.230 0.000 0.224 214 S C 1.127 175.728 174.600 0.002 0.000 1.029 214 S CA 0.958 59.161 58.200 0.005 0.000 0.978 214 S CB -0.264 62.943 63.200 0.011 0.000 0.833 214 S HN 0.912 nan 8.310 nan 0.000 0.466 218 C N 2.671 121.940 119.300 -0.052 0.000 3.305 218 C HA 0.203 4.525 4.460 -0.230 0.000 0.566 218 C C 1.296 176.234 174.990 -0.086 0.000 1.178 218 C CA -0.799 58.178 59.018 -0.068 0.000 1.317 218 C CB -2.187 25.500 27.740 -0.088 0.000 1.634 218 C HN 0.571 nan 8.230 nan 0.000 0.643 219 I N 2.863 123.399 120.570 -0.058 0.000 3.775 219 I HA -0.160 3.872 4.170 -0.230 0.000 0.277 219 I C 0.140 176.224 176.117 -0.055 0.000 1.115 219 I CA 0.470 61.742 61.300 -0.047 0.000 2.146 219 I CB -1.148 36.835 38.000 -0.029 0.000 1.482 219 I HN 0.576 nan 8.210 nan 0.000 0.764 220 D N 4.330 124.673 120.400 -0.096 0.000 2.890 220 D HA -0.191 4.311 4.640 -0.230 0.000 0.226 220 D C -0.114 176.110 176.300 -0.128 0.000 1.207 220 D CA 1.191 55.111 54.000 -0.134 0.000 0.764 220 D CB -0.915 39.935 40.800 0.083 0.000 0.948 220 D HN 0.602 nan 8.370 nan 0.000 0.404 221 T N 1.217 115.597 114.554 -0.291 0.000 2.823 221 T HA 0.554 4.766 4.350 -0.230 0.000 0.279 221 T C -0.088 174.424 174.700 -0.313 0.000 0.998 221 T CA -0.498 61.511 62.100 -0.153 0.000 0.994 221 T CB 1.145 69.948 68.868 -0.108 0.000 0.960 221 T HN 0.019 nan 8.240 nan 0.000 0.448 222 Y N 1.146 121.405 120.300 -0.068 0.000 2.524 222 Y HA 0.664 5.077 4.550 -0.230 0.000 0.344 222 Y C -0.359 175.527 175.900 -0.022 0.000 1.012 222 Y CA -1.521 56.554 58.100 -0.042 0.000 1.068 222 Y CB 1.332 39.768 38.460 -0.040 0.000 1.249 222 Y HN 0.443 nan 8.280 nan 0.000 0.468 223 L N 3.825 125.123 121.223 0.126 0.000 2.295 223 L HA 0.681 4.883 4.340 -0.230 0.000 0.285 223 L C -1.212 175.701 176.870 0.073 0.000 1.035 223 L CA -0.444 54.434 54.840 0.064 0.000 0.806 223 L CB 0.405 42.430 42.059 -0.057 0.000 1.214 223 L HN 0.515 nan 8.230 nan 0.000 0.426 224 I N 4.976 125.639 120.570 0.155 0.000 2.498 224 I HA 0.357 4.389 4.170 -0.230 0.000 0.290 224 I C -1.219 175.143 176.117 0.408 0.000 1.032 224 I CA -0.473 60.944 61.300 0.195 0.000 1.073 224 I CB 1.802 39.926 38.000 0.207 0.000 1.251 224 I HN 0.357 nan 8.210 nan 0.000 0.426 225 F N 6.200 126.221 119.950 0.117 0.000 2.426 225 F HA 0.545 4.935 4.527 -0.229 0.000 0.348 225 F C -0.462 175.419 175.800 0.136 0.000 1.124 225 F CA -1.128 56.948 58.000 0.126 0.000 1.008 225 F CB 1.511 40.568 39.000 0.095 0.000 1.139 225 F HN 0.109 nan 8.300 nan 0.000 0.452 226 L N 3.139 124.551 121.223 0.316 0.000 2.313 226 L HA 0.446 4.648 4.340 -0.230 0.000 0.283 226 L C -0.154 176.881 176.870 0.275 0.000 1.013 226 L CA -0.418 54.587 54.840 0.275 0.000 0.816 226 L CB 1.770 43.974 42.059 0.243 0.000 1.236 226 L HN 0.516 nan 8.230 nan 0.000 0.419 227 E N 2.218 122.569 120.200 0.252 0.000 2.187 227 E HA 0.510 4.722 4.350 -0.230 0.000 0.268 227 E C -1.374 175.316 176.600 0.151 0.000 0.896 227 E CA -0.787 55.710 56.400 0.161 0.000 0.766 227 E CB 1.731 31.489 29.700 0.096 0.000 1.142 227 E HN 0.355 nan 8.360 nan 0.000 0.408 228 V N 5.702 125.634 119.914 0.029 0.000 2.427 228 V HA 0.232 4.214 4.120 -0.230 0.000 0.268 228 V C 0.443 176.402 176.094 -0.223 0.000 1.046 228 V CA -0.594 61.560 62.300 -0.244 0.000 0.970 228 V CB 0.482 32.165 31.823 -0.233 0.000 1.001 228 V HN 0.609 nan 8.190 nan 0.000 0.476 229 R N 3.139 123.482 120.500 -0.262 0.000 2.582 229 R HA 0.172 4.374 4.340 -0.230 0.000 0.271 229 R C 0.456 176.687 176.300 -0.116 0.000 1.078 229 R CA -0.347 55.674 56.100 -0.132 0.000 1.127 229 R CB -0.019 30.227 30.300 -0.089 0.000 1.038 229 R HN 0.823 nan 8.270 nan 0.000 0.500 230 D N 1.162 121.534 120.400 -0.047 0.000 2.702 230 D HA -0.198 4.304 4.640 -0.230 0.000 0.233 230 D C 0.984 177.274 176.300 -0.017 0.000 1.164 230 D CA 0.421 54.408 54.000 -0.022 0.000 0.638 230 D CB -0.524 40.261 40.800 -0.025 0.000 1.041 230 D HN 0.298 nan 8.370 nan 0.000 0.422 231 L N 0.317 121.538 121.223 -0.004 0.000 2.275 231 L HA -0.117 4.085 4.340 -0.230 0.000 0.215 231 L C 2.202 179.146 176.870 0.124 0.000 1.119 231 L CA 1.747 56.600 54.840 0.020 0.000 0.790 231 L CB -0.099 41.913 42.059 -0.077 0.000 0.919 231 L HN 0.109 nan 8.230 nan 0.000 0.443 232 E N -0.925 119.351 120.200 0.126 0.000 2.046 232 E HA -0.224 3.988 4.350 -0.230 0.000 0.190 232 E C 2.000 178.587 176.600 -0.021 0.000 0.982 232 E CA 0.862 57.292 56.400 0.050 0.000 0.800 232 E CB -0.006 29.712 29.700 0.031 0.000 0.756 232 E HN 0.217 nan 8.360 nan 0.000 0.449 233 K N 0.608 120.999 120.400 -0.014 0.000 2.152 233 K HA -0.132 4.050 4.320 -0.230 0.000 0.206 233 K C 1.807 178.372 176.600 -0.058 0.000 1.048 233 K CA 0.624 56.887 56.287 -0.039 0.000 0.933 233 K CB -0.183 32.299 32.500 -0.031 0.000 0.721 233 K HN -0.002 nan 8.250 nan 0.000 0.447 234 L N 0.608 121.816 121.223 -0.023 0.000 2.109 234 L HA -0.059 4.143 4.340 -0.230 0.000 0.207 234 L C 1.389 178.243 176.870 -0.026 0.000 1.086 234 L CA 1.576 56.433 54.840 0.029 0.000 0.760 234 L CB -0.679 41.431 42.059 0.085 0.000 0.910 234 L HN 0.256 nan 8.230 nan 0.000 0.437 235 N N -1.447 117.168 118.700 -0.141 0.000 2.166 235 N HA -0.165 4.437 4.740 -0.230 0.000 0.186 235 N C 1.794 177.112 175.510 -0.320 0.000 1.019 235 N CA 1.055 53.862 53.050 -0.404 0.000 0.856 235 N CB 0.093 38.109 38.487 -0.785 0.000 0.993 235 N HN 0.094 nan 8.380 nan 0.000 0.426 236 V N 0.311 120.111 119.914 -0.191 0.000 2.323 236 V HA -0.176 3.806 4.120 -0.230 0.000 0.244 236 V C 2.065 178.085 176.094 -0.125 0.000 1.041 236 V CA 1.687 63.917 62.300 -0.116 0.000 1.025 236 V CB -0.606 31.168 31.823 -0.081 0.000 0.656 236 V HN 0.385 nan 8.190 nan 0.000 0.451 237 T N -0.990 113.454 114.554 -0.184 0.000 2.812 237 T HA -0.116 4.096 4.350 -0.230 0.000 0.264 237 T C 1.521 175.980 174.700 -0.401 0.000 1.042 237 T CA 1.647 63.543 62.100 -0.341 0.000 1.140 237 T CB -0.230 68.312 68.868 -0.544 0.000 0.870 237 T HN 0.526 nan 8.240 nan 0.000 0.445 238 Y N 0.596 120.859 120.300 -0.061 0.000 2.445 238 Y HA 0.479 5.022 4.550 -0.011 0.000 0.247 238 Y C 1.373 177.250 175.900 -0.038 0.000 1.129 238 Y CA -0.262 57.810 58.100 -0.046 0.000 1.251 238 Y CB 0.339 38.768 38.460 -0.052 0.000 1.176 238 Y HN 0.331 nan 8.280 nan 0.000 0.522 239 G N -0.589 108.246 108.800 0.059 0.000 2.692 239 G HA2 -0.271 3.551 3.960 -0.230 0.000 0.686 239 G HA3 -0.271 3.551 3.960 -0.230 0.000 0.686 239 G C -0.182 174.741 174.900 0.039 0.000 1.243 239 G CA -0.535 44.606 45.100 0.068 0.000 0.782 239 G HN 0.153 nan 8.290 nan 0.000 0.625 240 Y N 0.293 120.632 120.300 0.064 0.000 2.224 240 Y HA -0.093 4.326 4.550 -0.218 0.000 0.289 240 Y C 2.717 178.656 175.900 0.064 0.000 1.146 240 Y CA 1.985 60.126 58.100 0.068 0.000 1.182 240 Y CB -0.060 38.429 38.460 0.049 0.000 0.983 240 Y HN 0.616 nan 8.280 nan 0.000 0.524 241 D N -0.257 120.263 120.400 0.201 0.000 2.117 241 D HA -0.167 4.335 4.640 -0.230 0.000 0.198 241 D C 2.306 178.652 176.300 0.076 0.000 0.982 241 D CA 0.781 54.857 54.000 0.125 0.000 0.828 241 D CB -0.341 40.517 40.800 0.097 0.000 0.967 241 D HN 0.184 nan 8.370 nan 0.000 0.464 242 L N 1.302 122.560 121.223 0.057 0.000 2.012 242 L HA -0.140 4.062 4.340 -0.230 0.000 0.210 242 L C 2.309 179.153 176.870 -0.043 0.000 1.073 242 L CA 1.334 56.169 54.840 -0.007 0.000 0.748 242 L CB -0.835 41.224 42.059 0.001 0.000 0.891 242 L HN -0.092 nan 8.230 nan 0.000 0.431 243 V N 0.262 120.171 119.914 -0.007 0.000 2.490 243 V HA -0.256 3.726 4.120 -0.230 0.000 0.250 243 V C 2.265 178.362 176.094 0.005 0.000 1.061 243 V CA 1.738 64.024 62.300 -0.024 0.000 1.064 243 V CB -0.645 31.175 31.823 -0.004 0.000 0.670 243 V HN 0.426 nan 8.190 nan 0.000 0.461 244 D N -0.534 119.905 120.400 0.064 0.000 2.183 244 D HA -0.112 4.390 4.640 -0.230 0.000 0.203 244 D C 2.261 178.599 176.300 0.063 0.000 0.969 244 D CA 0.714 54.766 54.000 0.087 0.000 0.842 244 D CB -0.019 40.854 40.800 0.123 0.000 0.957 244 D HN 0.382 nan 8.370 nan 0.000 0.484 245 E N 0.869 121.090 120.200 0.034 0.000 2.072 245 E HA -0.083 4.129 4.350 -0.230 0.000 0.191 245 E C 2.299 178.902 176.600 0.004 0.000 0.985 245 E CA 0.038 56.464 56.400 0.043 0.000 0.801 245 E CB -0.277 29.416 29.700 -0.011 0.000 0.750 245 E HN 0.299 nan 8.360 nan 0.000 0.452 246 L N 0.804 121.949 121.223 -0.129 0.000 2.012 246 L HA -0.211 3.991 4.340 -0.230 0.000 0.210 246 L C 2.285 179.083 176.870 -0.120 0.000 1.073 246 L CA 1.035 55.734 54.840 -0.234 0.000 0.748 246 L CB -0.247 41.651 42.059 -0.268 0.000 0.891 246 L HN 0.138 nan 8.230 nan 0.000 0.431 247 I N 0.168 120.717 120.570 -0.035 0.000 2.208 247 I HA -0.349 3.683 4.170 -0.230 0.000 0.245 247 I C 2.596 178.807 176.117 0.157 0.000 1.097 247 I CA 1.649 62.987 61.300 0.064 0.000 1.363 247 I CB -0.883 37.144 38.000 0.045 0.000 1.051 247 I HN 0.305 nan 8.210 nan 0.000 0.413 248 I N -0.065 120.594 120.570 0.148 0.000 2.127 248 I HA -0.351 3.681 4.170 -0.230 0.000 0.241 248 I C 2.635 178.843 176.117 0.152 0.000 1.075 248 I CA 1.479 62.877 61.300 0.163 0.000 1.334 248 I CB -0.669 37.427 38.000 0.159 0.000 1.040 248 I HN 0.218 nan 8.210 nan 0.000 0.405 249 H N 0.659 119.739 119.070 0.015 0.000 2.321 249 H HA -0.193 4.229 4.556 -0.222 0.000 0.295 249 H C 2.206 177.559 175.328 0.042 0.000 1.102 249 H CA 2.004 58.080 56.048 0.047 0.000 1.266 249 H CB -0.390 29.413 29.762 0.069 0.000 1.363 249 H HN 0.280 nan 8.280 nan 0.000 0.492 250 I N -0.079 120.518 120.570 0.044 0.000 2.163 250 I HA -0.319 3.713 4.170 -0.230 0.000 0.243 250 I C 2.585 178.592 176.117 -0.184 0.000 1.085 250 I CA 1.578 62.851 61.300 -0.045 0.000 1.347 250 I CB -0.452 37.503 38.000 -0.075 0.000 1.044 250 I HN 0.365 nan 8.210 nan 0.000 0.408 251 S N 1.132 116.758 115.700 -0.123 0.000 2.370 251 S HA -0.242 4.090 4.470 -0.230 0.000 0.226 251 S C 1.952 176.482 174.600 -0.116 0.000 1.033 251 S CA 1.197 59.295 58.200 -0.169 0.000 1.011 251 S CB -0.486 62.842 63.200 0.214 0.000 0.852 251 S HN 0.414 nan 8.310 nan 0.000 0.457 252 K N 0.917 121.290 120.400 -0.045 0.000 2.057 252 K HA -0.017 4.165 4.320 -0.230 0.000 0.206 252 K C 2.596 179.152 176.600 -0.073 0.000 1.050 252 K CA 1.251 57.506 56.287 -0.053 0.000 0.935 252 K CB -0.227 32.239 32.500 -0.058 0.000 0.715 252 K HN 0.398 nan 8.250 nan 0.000 0.439 253 R N 1.324 121.790 120.500 -0.057 0.000 2.081 253 R HA -0.084 4.118 4.340 -0.230 0.000 0.235 253 R C 2.217 178.433 176.300 -0.141 0.000 1.131 253 R CA 1.200 57.257 56.100 -0.072 0.000 0.960 253 R CB -0.184 30.119 30.300 0.005 0.000 0.856 253 R HN 0.123 nan 8.270 nan 0.000 0.436 254 I N 0.805 121.250 120.570 -0.208 0.000 2.142 254 I HA -0.308 3.724 4.170 -0.230 0.000 0.240 254 I C 2.529 178.550 176.117 -0.160 0.000 1.078 254 I CA 1.515 62.666 61.300 -0.248 0.000 1.343 254 I CB -0.361 37.396 38.000 -0.405 0.000 1.046 254 I HN 0.223 nan 8.210 nan 0.000 0.405 255 K N 1.006 121.325 120.400 -0.136 0.000 2.103 255 K HA -0.281 3.900 4.320 -0.230 0.000 0.207 255 K C 1.681 178.234 176.600 -0.078 0.000 1.048 255 K CA 2.226 58.458 56.287 -0.092 0.000 0.930 255 K CB -0.125 32.334 32.500 -0.069 0.000 0.716 255 K HN 0.297 nan 8.250 nan 0.000 0.444 256 D N 0.162 120.511 120.400 -0.085 0.000 2.085 256 D HA -0.140 4.362 4.640 -0.230 0.000 0.199 256 D C 1.800 178.054 176.300 -0.077 0.000 0.981 256 D CA 1.560 55.515 54.000 -0.075 0.000 0.834 256 D CB -0.033 40.720 40.800 -0.078 0.000 0.992 256 D HN 0.305 nan 8.370 nan 0.000 0.457 257 I N -0.546 119.958 120.570 -0.110 0.000 3.001 257 I HA 0.105 4.137 4.170 -0.230 0.000 0.268 257 I C 1.753 177.821 176.117 -0.081 0.000 1.267 257 I CA 0.921 62.143 61.300 -0.129 0.000 1.472 257 I CB -1.348 36.522 38.000 -0.216 0.000 1.089 257 I HN 0.042 nan 8.210 nan 0.000 0.468 258 A N 1.687 124.485 122.820 -0.037 0.000 1.832 258 A HA 0.414 4.596 4.320 -0.230 0.000 0.214 258 A C 1.558 179.207 177.584 0.109 0.000 1.200 258 A CA 1.667 53.760 52.037 0.094 0.000 0.610 258 A CB -1.229 17.791 19.000 0.034 0.000 0.842 258 A HN 0.944 nan 8.150 nan 0.000 0.444 259 G N -2.373 106.440 108.800 0.020 0.000 2.381 259 G HA2 0.042 3.864 3.960 -0.230 0.000 0.672 259 G HA3 0.042 3.864 3.960 -0.230 0.000 0.672 259 G C -0.100 174.781 174.900 -0.031 0.000 1.324 259 G CA 0.124 45.226 45.100 0.004 0.000 0.975 259 G HN 0.227 nan 8.290 nan 0.000 0.593 260 E N -0.280 119.898 120.200 -0.037 0.000 2.190 260 E HA 0.120 4.332 4.350 -0.230 0.000 0.191 260 E C 2.396 178.954 176.600 -0.070 0.000 0.978 260 E CA 0.575 56.942 56.400 -0.054 0.000 0.839 260 E CB 0.136 29.812 29.700 -0.040 0.000 0.787 260 E HN 0.714 nan 8.360 nan 0.000 0.473 261 G N 0.991 109.755 108.800 -0.059 0.000 2.679 261 G HA2 -0.093 3.728 3.960 -0.230 0.000 0.212 261 G HA3 -0.093 3.728 3.960 -0.230 0.000 0.212 261 G C 0.364 175.208 174.900 -0.093 0.000 1.137 261 G CA 0.096 45.155 45.100 -0.069 0.000 0.787 261 G HN 0.104 nan 8.290 nan 0.000 0.534 262 N N -0.332 118.312 118.700 -0.093 0.000 2.335 262 N HA 0.449 5.051 4.740 -0.230 0.000 0.304 262 N C -0.828 174.589 175.510 -0.154 0.000 1.135 262 N CA -0.818 52.173 53.050 -0.099 0.000 0.817 262 N CB 1.491 39.948 38.487 -0.049 0.000 1.294 262 N HN -0.201 nan 8.380 nan 0.000 0.497 263 K N 1.081 121.372 120.400 -0.181 0.000 2.164 263 K HA 0.662 4.844 4.320 -0.230 0.000 0.258 263 K C -1.065 175.298 176.600 -0.395 0.000 0.951 263 K CA -0.626 55.420 56.287 -0.401 0.000 0.844 263 K CB 1.983 34.167 32.500 -0.525 0.000 1.099 263 K HN 0.610 nan 8.250 nan 0.000 0.435 264 A N 2.974 125.409 122.820 -0.642 0.000 2.355 264 A HA 0.827 5.009 4.320 -0.230 0.000 0.317 264 A C -1.288 175.931 177.584 -0.608 0.000 1.094 264 A CA -0.626 51.194 52.037 -0.361 0.000 0.764 264 A CB 0.488 19.405 19.000 -0.138 0.000 1.230 264 A HN 0.511 nan 8.150 nan 0.000 0.448 265 F N 0.369 120.440 119.950 0.202 0.000 2.603 265 F HA 0.678 5.067 4.527 -0.231 0.000 0.317 265 F C 0.085 176.007 175.800 0.205 0.000 1.066 265 F CA -0.944 57.175 58.000 0.198 0.000 0.941 265 F CB 2.326 41.428 39.000 0.170 0.000 1.291 265 F HN 0.421 nan 8.300 nan 0.000 0.472 266 K N 2.393 122.953 120.400 0.267 0.000 2.389 266 K HA 0.499 4.681 4.320 -0.230 0.000 0.261 266 K C -0.114 176.456 176.600 -0.050 0.000 1.014 266 K CA -0.239 56.019 56.287 -0.048 0.000 0.920 266 K CB 0.215 32.656 32.500 -0.099 0.000 1.149 266 K HN 0.708 nan 8.250 nan 0.000 0.444 267 I N 0.035 120.530 120.570 -0.125 0.000 4.057 267 I HA 0.503 4.535 4.170 -0.230 0.000 0.334 267 I C 0.580 176.608 176.117 -0.150 0.000 1.308 267 I CA -0.557 60.674 61.300 -0.115 0.000 1.125 267 I CB 0.858 38.773 38.000 -0.142 0.000 1.034 267 I HN 0.457 nan 8.210 nan 0.000 0.401 268 G N 0.255 108.934 108.800 -0.201 0.000 2.677 268 G HA2 0.277 4.099 3.960 -0.230 0.000 0.291 268 G HA3 0.277 4.099 3.960 -0.230 0.000 0.291 268 G C -0.435 174.384 174.900 -0.135 0.000 1.435 268 G CA -0.481 44.542 45.100 -0.128 0.000 0.826 268 G HN 0.052 nan 8.290 nan 0.000 0.491 269 F N 1.034 120.905 119.950 -0.133 0.000 2.115 269 F HA -0.134 4.251 4.527 -0.237 0.000 0.300 269 F C 1.661 177.377 175.800 -0.141 0.000 1.092 269 F CA 2.491 60.425 58.000 -0.109 0.000 1.245 269 F CB 0.326 39.294 39.000 -0.054 0.000 0.995 269 F HN 0.376 nan 8.300 nan 0.000 0.481 270 D N -0.596 119.485 120.400 -0.533 0.000 2.571 270 D HA 0.150 4.652 4.640 -0.230 0.000 0.239 270 D C 0.165 176.291 176.300 -0.289 0.000 1.267 270 D CA -0.290 53.364 54.000 -0.576 0.000 0.823 270 D CB -0.408 40.141 40.800 -0.418 0.000 1.056 270 D HN 0.390 nan 8.370 nan 0.000 0.494 271 R N -0.020 120.273 120.500 -0.346 0.000 2.621 271 R HA 0.568 4.770 4.340 -0.230 0.000 0.284 271 R C -1.694 174.392 176.300 -0.358 0.000 0.998 271 R CA -0.595 55.364 56.100 -0.236 0.000 0.895 271 R CB 1.164 31.326 30.300 -0.231 0.000 1.195 271 R HN -0.140 nan 8.270 nan 0.000 0.450 272 F N 1.376 121.304 119.950 -0.037 0.000 2.575 272 F HA 0.798 5.184 4.527 -0.234 0.000 0.330 272 F C 0.079 175.928 175.800 0.081 0.000 1.056 272 F CA -0.691 57.331 58.000 0.036 0.000 0.964 272 F CB 2.462 41.506 39.000 0.073 0.000 1.258 272 F HN 0.632 nan 8.300 nan 0.000 0.484 273 A N 2.165 125.244 122.820 0.432 0.000 2.435 273 A HA 0.877 5.059 4.320 -0.230 0.000 0.304 273 A C -1.603 176.319 177.584 0.564 0.000 1.064 273 A CA -0.583 51.757 52.037 0.504 0.000 0.727 273 A CB 1.273 20.554 19.000 0.469 0.000 1.284 273 A HN 0.523 nan 8.150 nan 0.000 0.415 274 I N 2.327 123.174 120.570 0.461 0.000 2.647 274 I HA 0.420 4.452 4.170 -0.230 0.000 0.295 274 I C -0.975 175.334 176.117 0.321 0.000 1.078 274 I CA -0.547 60.977 61.300 0.372 0.000 1.048 274 I CB 1.822 39.984 38.000 0.270 0.000 1.239 274 I HN 0.410 nan 8.210 nan 0.000 0.421 275 I N 5.241 125.987 120.570 0.292 0.000 2.362 275 I HA 0.433 4.465 4.170 -0.230 0.000 0.289 275 I C -0.038 176.113 176.117 0.057 0.000 0.994 275 I CA -0.431 60.974 61.300 0.174 0.000 1.158 275 I CB 1.364 39.471 38.000 0.179 0.000 1.315 275 I HN 0.705 nan 8.210 nan 0.000 0.451 276 C N 5.169 124.473 119.300 0.005 0.000 2.880 276 C HA 0.671 4.993 4.460 -0.230 0.000 0.320 276 C C -0.598 174.332 174.990 -0.101 0.000 1.176 276 C CA -1.032 57.910 59.018 -0.126 0.000 1.390 276 C CB 1.795 29.316 27.740 -0.364 0.000 1.846 276 C HN 0.874 nan 8.230 nan 0.000 0.478 277 K N 2.506 122.828 120.400 -0.131 0.000 2.211 277 K HA 0.789 4.971 4.320 -0.230 0.000 0.275 277 K C -0.707 175.818 176.600 -0.125 0.000 1.024 277 K CA -0.064 56.178 56.287 -0.074 0.000 0.887 277 K CB 1.287 33.748 32.500 -0.066 0.000 1.084 277 K HN 0.724 nan 8.250 nan 0.000 0.463 278 S N 2.467 118.145 115.700 -0.037 0.000 2.592 278 S HA 0.087 4.419 4.470 -0.230 0.000 0.275 278 S C 0.036 174.647 174.600 0.020 0.000 1.169 278 S CA -0.870 57.275 58.200 -0.092 0.000 0.958 278 S CB 1.641 64.662 63.200 -0.299 0.000 1.095 278 S HN 0.770 nan 8.310 nan 0.000 0.471 279 E N 1.666 121.867 120.200 0.002 0.000 2.077 279 E HA -0.096 4.115 4.350 -0.230 0.000 0.193 279 E C 0.516 177.130 176.600 0.023 0.000 0.989 279 E CA 0.675 57.092 56.400 0.028 0.000 0.800 279 E CB 0.161 29.869 29.700 0.013 0.000 0.746 279 E HN 0.383 nan 8.360 nan 0.000 0.452 280 N N 0.713 119.407 118.700 -0.010 0.000 2.626 280 N HA 0.075 4.677 4.740 -0.230 0.000 0.249 280 N C -0.042 175.429 175.510 -0.066 0.000 1.021 280 N CA -0.035 53.001 53.050 -0.023 0.000 0.886 280 N CB 0.939 39.426 38.487 0.001 0.000 1.149 280 N HN 0.108 nan 8.380 nan 0.000 0.517 281 I N 2.392 122.848 120.570 -0.190 0.000 2.716 281 I HA -0.161 3.871 4.170 -0.230 0.000 0.259 281 I C 1.861 177.882 176.117 -0.160 0.000 1.172 281 I CA 0.812 61.935 61.300 -0.295 0.000 1.478 281 I CB 0.202 37.661 38.000 -0.903 0.000 1.104 281 I HN 0.490 nan 8.210 nan 0.000 0.439 282 S N 0.400 116.021 115.700 -0.131 0.000 2.348 282 S HA -0.305 4.027 4.470 -0.230 0.000 0.221 282 S C 1.795 176.313 174.600 -0.137 0.000 1.033 282 S CA 1.713 59.849 58.200 -0.107 0.000 1.010 282 S CB -0.794 62.440 63.200 0.056 0.000 0.891 282 S HN 0.631 nan 8.310 nan 0.000 0.442 283 D N 0.541 120.911 120.400 -0.050 0.000 2.149 283 D HA -0.175 4.327 4.640 -0.230 0.000 0.198 283 D C 1.667 177.927 176.300 -0.066 0.000 0.990 283 D CA 1.210 55.182 54.000 -0.046 0.000 0.839 283 D CB -0.517 40.278 40.800 -0.008 0.000 0.948 283 D HN 0.434 nan 8.370 nan 0.000 0.460 284 F N 0.729 120.576 119.950 -0.173 0.000 2.102 284 F HA -0.061 4.329 4.527 -0.228 0.000 0.298 284 F C 1.995 177.665 175.800 -0.217 0.000 1.105 284 F CA 1.353 59.251 58.000 -0.170 0.000 1.239 284 F CB -0.274 38.627 39.000 -0.164 0.000 0.991 284 F HN 0.010 nan 8.300 nan 0.000 0.474 285 I N 0.380 120.800 120.570 -0.250 0.000 2.179 285 I HA -0.287 3.745 4.170 -0.230 0.000 0.242 285 I C 2.282 178.112 176.117 -0.479 0.000 1.088 285 I CA 1.821 62.858 61.300 -0.438 0.000 1.357 285 I CB -0.572 37.047 38.000 -0.636 0.000 1.051 285 I HN 0.230 nan 8.210 nan 0.000 0.409 286 E N 0.330 120.278 120.200 -0.419 0.000 2.072 286 E HA -0.171 4.041 4.350 -0.230 0.000 0.191 286 E C 1.496 177.959 176.600 -0.230 0.000 0.985 286 E CA 0.304 56.547 56.400 -0.262 0.000 0.801 286 E CB -0.154 29.466 29.700 -0.133 0.000 0.750 286 E HN 0.365 nan 8.360 nan 0.000 0.452 290 S N -0.175 115.428 115.700 -0.162 0.000 2.383 290 S HA -0.251 4.081 4.470 -0.230 0.000 0.229 290 S C 1.566 176.086 174.600 -0.134 0.000 1.030 290 S CA 1.802 59.934 58.200 -0.114 0.000 1.002 290 S CB -0.529 62.611 63.200 -0.101 0.000 0.829 290 S HN 0.683 nan 8.310 nan 0.000 0.467 291 Q N 0.650 120.340 119.800 -0.182 0.000 2.096 291 Q HA 0.217 4.419 4.340 -0.230 0.000 0.197 291 Q C 2.336 178.207 176.000 -0.215 0.000 0.964 291 Q CA 1.113 56.802 55.803 -0.190 0.000 0.838 291 Q CB -0.349 28.267 28.738 -0.203 0.000 0.906 291 Q HN 0.508 nan 8.270 nan 0.000 0.444 292 L N 0.239 121.295 121.223 -0.277 0.000 2.131 292 L HA -0.175 4.027 4.340 -0.230 0.000 0.210 292 L C 1.794 178.631 176.870 -0.056 0.000 1.092 292 L CA 0.385 55.031 54.840 -0.323 0.000 0.759 292 L CB -0.144 41.373 42.059 -0.903 0.000 0.903 292 L HN 0.252 nan 8.230 nan 0.000 0.435 293 L N -0.471 120.726 121.223 -0.043 0.000 2.465 293 L HA -0.034 4.168 4.340 -0.230 0.000 0.224 293 L C 0.744 177.629 176.870 0.025 0.000 1.145 293 L CA 0.868 55.770 54.840 0.103 0.000 0.834 293 L CB -0.687 41.405 42.059 0.055 0.000 0.944 293 L HN 0.061 nan 8.230 nan 0.000 0.451 294 L N 0.288 121.448 121.223 -0.105 0.000 2.426 294 L HA 0.198 4.400 4.340 -0.230 0.000 0.271 294 L C -1.706 174.982 176.870 -0.303 0.000 1.169 294 L CA -1.379 53.354 54.840 -0.178 0.000 0.836 294 L CB -0.375 41.555 42.059 -0.216 0.000 1.112 294 L HN -0.067 nan 8.230 nan 0.000 0.465 295 P HA -0.011 nan 4.420 nan 0.000 0.269 295 P C -1.615 175.482 177.300 -0.338 0.000 1.211 295 P CA 0.388 63.398 63.100 -0.150 0.000 0.781 295 P CB 0.212 31.875 31.700 -0.062 0.000 0.877 296 Y N -0.116 120.184 120.300 -0.001 0.000 2.350 296 Y HA 0.324 4.733 4.550 -0.235 0.000 0.338 296 Y C 0.721 176.589 175.900 -0.053 0.000 0.961 296 Y CA -0.432 57.670 58.100 0.003 0.000 1.100 296 Y CB 1.287 39.729 38.460 -0.030 0.000 1.179 296 Y HN 0.275 nan 8.280 nan 0.000 0.454 297 N N 2.935 121.703 118.700 0.112 0.000 2.767 297 N HA 0.369 4.971 4.740 -0.230 0.000 0.238 297 N C -1.673 173.837 175.510 -0.000 0.000 1.083 297 N CA -0.205 52.871 53.050 0.043 0.000 0.964 297 N CB 0.407 38.928 38.487 0.056 0.000 1.252 297 N HN 0.352 nan 8.380 nan 0.000 0.512 298 V N 3.867 123.690 119.914 -0.152 0.000 2.334 298 V HA 0.155 4.137 4.120 -0.230 0.000 0.267 298 V C 0.544 176.557 176.094 -0.135 0.000 1.040 298 V CA -0.758 61.367 62.300 -0.292 0.000 0.866 298 V CB 0.286 31.845 31.823 -0.441 0.000 1.019 298 V HN 0.861 nan 8.190 nan 0.000 0.468 299 N N 4.580 123.253 118.700 -0.046 0.000 2.688 299 N HA -0.216 4.386 4.740 -0.230 0.000 0.258 299 N C 1.162 176.662 175.510 -0.016 0.000 1.016 299 N CA 1.585 54.627 53.050 -0.013 0.000 0.747 299 N CB -0.967 37.510 38.487 -0.018 0.000 0.895 299 N HN 1.385 nan 8.380 nan 0.000 0.543 300 G N -0.475 108.321 108.800 -0.007 0.000 2.302 300 G HA2 -0.378 3.444 3.960 -0.230 0.000 0.263 300 G HA3 -0.378 3.444 3.960 -0.230 0.000 0.263 300 G C 0.032 174.922 174.900 -0.016 0.000 0.995 300 G CA 0.434 45.533 45.100 -0.003 0.000 0.622 300 G HN 0.655 nan 8.290 nan 0.000 0.538 301 N N 0.693 119.363 118.700 -0.051 0.000 2.401 301 N HA 0.342 4.944 4.740 -0.230 0.000 0.255 301 N C -0.346 175.108 175.510 -0.093 0.000 1.110 301 N CA -0.203 52.797 53.050 -0.083 0.000 0.949 301 N CB 1.621 39.997 38.487 -0.186 0.000 1.110 301 N HN 0.270 nan 8.380 nan 0.000 0.490 302 L N 5.018 126.217 121.223 -0.039 0.000 2.325 302 L HA 0.375 4.577 4.340 -0.230 0.000 0.284 302 L C -0.483 176.375 176.870 -0.020 0.000 1.089 302 L CA 0.119 54.950 54.840 -0.016 0.000 0.836 302 L CB 0.058 42.122 42.059 0.009 0.000 1.184 302 L HN 0.392 nan 8.230 nan 0.000 0.444 303 I N 5.231 125.794 120.570 -0.012 0.000 2.509 303 I HA 0.500 4.532 4.170 -0.230 0.000 0.293 303 I C -0.211 175.990 176.117 0.140 0.000 1.020 303 I CA -0.806 60.494 61.300 -0.000 0.000 1.088 303 I CB 1.831 39.727 38.000 -0.172 0.000 1.267 303 I HN 0.480 nan 8.210 nan 0.000 0.430 304 R N 4.576 125.150 120.500 0.123 0.000 2.534 304 R HA 0.764 4.966 4.340 -0.230 0.000 0.301 304 R C -1.073 175.297 176.300 0.117 0.000 0.961 304 R CA -0.683 55.510 56.100 0.156 0.000 0.871 304 R CB 2.526 32.886 30.300 0.100 0.000 1.170 304 R HN 0.536 nan 8.270 nan 0.000 0.446 305 V N -0.524 119.473 119.914 0.138 0.000 3.074 305 V HA 0.593 4.575 4.120 -0.230 0.000 0.314 305 V C -0.446 175.595 176.094 -0.089 0.000 1.117 305 V CA -1.138 61.125 62.300 -0.062 0.000 1.014 305 V CB 2.288 33.941 31.823 -0.283 0.000 1.057 305 V HN 0.736 nan 8.190 nan 0.000 0.438 306 N N 0.308 118.862 118.700 -0.243 0.000 2.443 306 N HA 0.844 5.446 4.740 -0.230 0.000 0.293 306 N C -1.620 173.659 175.510 -0.384 0.000 1.159 306 N CA -0.442 52.541 53.050 -0.111 0.000 0.904 306 N CB 1.832 40.304 38.487 -0.026 0.000 1.214 306 N HN 0.622 nan 8.380 nan 0.000 0.513 307 F N -0.374 119.605 119.950 0.048 0.000 2.726 307 F HA 0.540 4.932 4.527 -0.224 0.000 0.324 307 F C -0.174 175.661 175.800 0.058 0.000 1.140 307 F CA -0.816 57.215 58.000 0.051 0.000 0.964 307 F CB 1.462 40.491 39.000 0.049 0.000 1.399 307 F HN 0.246 nan 8.300 nan 0.000 0.491 308 N N 0.397 119.274 118.700 0.295 0.000 2.405 308 N HA 0.586 5.188 4.740 -0.230 0.000 0.274 308 N C -1.914 173.719 175.510 0.204 0.000 1.170 308 N CA -0.335 52.835 53.050 0.201 0.000 0.848 308 N CB 2.945 41.515 38.487 0.138 0.000 1.629 308 N HN 0.461 nan 8.380 nan 0.000 0.481 309 I N 0.561 121.243 120.570 0.187 0.000 2.533 309 I HA 0.465 4.497 4.170 -0.230 0.000 0.290 309 I C 0.200 176.409 176.117 0.153 0.000 1.056 309 I CA -0.751 60.654 61.300 0.175 0.000 1.057 309 I CB 2.316 40.390 38.000 0.123 0.000 1.240 309 I HN 0.476 nan 8.210 nan 0.000 0.423 310 G N 4.385 113.272 108.800 0.145 0.000 2.478 310 G HA2 0.796 4.618 3.960 -0.230 0.000 0.317 310 G HA3 0.796 4.618 3.960 -0.230 0.000 0.317 310 G C -1.202 173.711 174.900 0.020 0.000 1.259 310 G CA -0.389 44.735 45.100 0.039 0.000 0.933 310 G HN 0.739 nan 8.290 nan 0.000 0.478 311 A N 0.822 123.620 122.820 -0.036 0.000 2.469 311 A HA 1.015 5.197 4.320 -0.230 0.000 0.299 311 A C -0.372 177.237 177.584 0.041 0.000 1.098 311 A CA -0.314 51.732 52.037 0.015 0.000 0.737 311 A CB 2.023 21.056 19.000 0.054 0.000 1.312 311 A HN 2.164 nan 8.150 nan 0.000 0.414 312 A N 0.643 123.531 122.820 0.114 0.000 2.459 312 A HA 0.630 4.812 4.320 -0.230 0.000 0.296 312 A C -0.685 176.985 177.584 0.142 0.000 1.039 312 A CA -0.530 51.600 52.037 0.154 0.000 0.698 312 A CB 1.125 20.165 19.000 0.066 0.000 1.261 312 A HN 1.043 nan 8.150 nan 0.000 0.405 313 Q N 2.038 121.889 119.800 0.085 0.000 2.244 313 Q HA 0.278 4.479 4.340 -0.230 0.000 0.278 313 Q C -0.468 175.408 176.000 -0.206 0.000 1.093 313 Q CA 0.577 56.208 55.803 -0.285 0.000 0.916 313 Q CB -0.203 28.415 28.738 -0.199 0.000 1.159 313 Q HN 0.581 nan 8.270 nan 0.000 0.384 314 I N 4.504 124.920 120.570 -0.257 0.000 2.618 314 I HA 0.076 4.108 4.170 -0.230 0.000 0.284 314 I C 0.576 176.615 176.117 -0.131 0.000 1.146 314 I CA 0.744 61.958 61.300 -0.144 0.000 1.425 314 I CB 0.318 38.247 38.000 -0.119 0.000 1.383 314 I HN 0.801 nan 8.210 nan 0.000 0.562 321 A N -0.163 122.658 122.820 0.002 0.000 1.873 321 A HA 0.316 4.498 4.320 -0.230 0.000 0.215 321 A C 2.470 180.060 177.584 0.010 0.000 1.186 321 A CA 2.960 54.999 52.037 0.003 0.000 0.616 321 A CB -1.386 17.617 19.000 0.005 0.000 0.823 321 A HN 2.004 nan 8.150 nan 0.000 0.442 322 A N 0.639 123.468 122.820 0.016 0.000 1.892 322 A HA -0.286 3.896 4.320 -0.230 0.000 0.218 322 A C 1.848 179.447 177.584 0.025 0.000 1.188 322 A CA 2.292 54.346 52.037 0.027 0.000 0.631 322 A CB -0.951 18.063 19.000 0.023 0.000 0.822 322 A HN 0.603 nan 8.150 nan 0.000 0.447 323 N N -0.379 118.329 118.700 0.013 0.000 2.205 323 N HA -0.007 4.595 4.740 -0.230 0.000 0.186 323 N C 0.758 176.269 175.510 0.003 0.000 1.015 323 N CA 0.614 53.670 53.050 0.009 0.000 0.862 323 N CB -0.490 37.998 38.487 0.001 0.000 0.986 323 N HN 0.525 nan 8.380 nan 0.000 0.429 327 R N 1.042 121.573 120.500 0.052 0.000 2.105 327 R HA -0.072 4.130 4.340 -0.230 0.000 0.239 327 R C 1.664 178.045 176.300 0.134 0.000 1.135 327 R CA 2.045 58.225 56.100 0.133 0.000 0.967 327 R CB -0.279 30.087 30.300 0.111 0.000 0.861 327 R HN 0.297 nan 8.270 nan 0.000 0.442 328 C N 0.376 119.604 119.300 -0.119 0.000 2.446 328 C HA -0.082 4.240 4.460 -0.230 0.000 0.277 328 C C 2.214 177.153 174.990 -0.086 0.000 1.275 328 C CA 1.092 59.919 59.018 -0.320 0.000 1.727 328 C CB -0.773 26.301 27.740 -1.109 0.000 2.010 328 C HN 0.625 nan 8.230 nan 0.000 0.486 329 D N 0.116 120.563 120.400 0.078 0.000 2.123 329 D HA -0.147 4.355 4.640 -0.230 0.000 0.196 329 D C 2.084 178.492 176.300 0.179 0.000 0.992 329 D CA 1.118 55.283 54.000 0.277 0.000 0.833 329 D CB -0.273 40.693 40.800 0.277 0.000 0.954 329 D HN 0.430 nan 8.370 nan 0.000 0.455 330 L N -0.196 121.136 121.223 0.182 0.000 2.046 330 L HA -0.155 4.047 4.340 -0.230 0.000 0.208 330 L C 2.380 179.333 176.870 0.138 0.000 1.077 330 L CA 1.327 56.310 54.840 0.237 0.000 0.747 330 L CB -0.415 41.887 42.059 0.405 0.000 0.896 330 L HN 0.131 nan 8.230 nan 0.000 0.432 331 A N -0.454 122.297 122.820 -0.115 0.000 1.908 331 A HA -0.259 3.923 4.320 -0.230 0.000 0.218 331 A C 2.107 179.584 177.584 -0.180 0.000 1.181 331 A CA 1.725 53.419 52.037 -0.572 0.000 0.627 331 A CB -0.726 17.796 19.000 -0.796 0.000 0.818 331 A HN 0.392 nan 8.150 nan 0.000 0.445 332 L N 0.069 121.284 121.223 -0.013 0.000 2.046 332 L HA -0.109 4.093 4.340 -0.230 0.000 0.208 332 L C 2.251 179.160 176.870 0.064 0.000 1.077 332 L CA 1.652 56.538 54.840 0.076 0.000 0.747 332 L CB -0.513 41.656 42.059 0.183 0.000 0.896 332 L HN 0.461 nan 8.230 nan 0.000 0.432 333 I N -0.653 119.961 120.570 0.073 0.000 2.179 333 I HA -0.298 3.734 4.170 -0.230 0.000 0.242 333 I C 2.314 178.464 176.117 0.054 0.000 1.088 333 I CA 1.085 62.428 61.300 0.072 0.000 1.357 333 I CB -0.526 37.529 38.000 0.090 0.000 1.051 333 I HN 0.189 nan 8.210 nan 0.000 0.409 334 K N 1.059 121.487 120.400 0.045 0.000 2.152 334 K HA -0.115 4.067 4.320 -0.230 0.000 0.206 334 K C 2.140 178.744 176.600 0.007 0.000 1.048 334 K CA 1.551 57.860 56.287 0.038 0.000 0.933 334 K CB -0.546 31.983 32.500 0.047 0.000 0.721 334 K HN 0.367 nan 8.250 nan 0.000 0.447 335 A N 1.748 124.563 122.820 -0.008 0.000 1.929 335 A HA -0.123 4.059 4.320 -0.230 0.000 0.216 335 A C 2.030 179.628 177.584 0.024 0.000 1.176 335 A CA 1.240 53.276 52.037 -0.001 0.000 0.628 335 A CB -0.195 18.819 19.000 0.022 0.000 0.816 335 A HN 0.244 nan 8.150 nan 0.000 0.444 336 K N -0.063 120.360 120.400 0.038 0.000 2.217 336 K HA -0.100 4.082 4.320 -0.230 0.000 0.202 336 K C 1.736 178.354 176.600 0.031 0.000 1.051 336 K CA 1.317 57.629 56.287 0.041 0.000 0.952 336 K CB -0.112 32.416 32.500 0.048 0.000 0.736 336 K HN 0.639 nan 8.250 nan 0.000 0.453 337 E N 0.934 121.151 120.200 0.029 0.000 2.106 337 E HA -0.197 4.014 4.350 -0.230 0.000 0.192 337 E C 1.813 178.423 176.600 0.017 0.000 0.984 337 E CA 0.872 57.288 56.400 0.026 0.000 0.806 337 E CB 0.044 29.762 29.700 0.030 0.000 0.750 337 E HN 0.197 nan 8.360 nan 0.000 0.458 338 E N 0.297 120.503 120.200 0.011 0.000 2.204 338 E HA -0.026 4.186 4.350 -0.230 0.000 0.194 338 E C 0.491 177.094 176.600 0.004 0.000 0.989 338 E CA 1.018 57.418 56.400 -0.001 0.000 0.824 338 E CB 0.224 29.912 29.700 -0.021 0.000 0.756 338 E HN 0.297 nan 8.360 nan 0.000 0.477 339 G N -1.635 107.174 108.800 0.015 0.000 2.353 339 G HA2 -0.066 3.756 3.960 -0.230 0.000 0.424 339 G HA3 -0.066 3.756 3.960 -0.230 0.000 0.424 339 G C -1.199 173.721 174.900 0.034 0.000 1.320 339 G CA -0.599 44.514 45.100 0.021 0.000 0.995 339 G HN 0.095 nan 8.290 nan 0.000 0.580 340 L N 0.583 121.829 121.223 0.039 0.000 2.461 340 L HA 0.242 4.444 4.340 -0.230 0.000 0.272 340 L C 1.243 178.159 176.870 0.077 0.000 1.197 340 L CA 0.681 55.555 54.840 0.056 0.000 0.836 340 L CB 0.185 42.272 42.059 0.046 0.000 1.105 340 L HN 0.888 nan 8.230 nan 0.000 0.477 341 N N 0.483 119.253 118.700 0.116 0.000 2.735 341 N HA -0.208 4.394 4.740 -0.230 0.000 0.248 341 N C -0.697 174.892 175.510 0.133 0.000 1.083 341 N CA 0.373 53.511 53.050 0.146 0.000 0.703 341 N CB -0.745 37.821 38.487 0.130 0.000 1.005 341 N HN 0.548 nan 8.380 nan 0.000 0.550 342 E N 0.049 120.318 120.200 0.115 0.000 2.263 342 E HA 0.655 4.867 4.350 -0.230 0.000 0.264 342 E C -0.947 175.731 176.600 0.130 0.000 0.923 342 E CA -0.894 55.546 56.400 0.068 0.000 0.802 342 E CB 1.062 30.758 29.700 -0.006 0.000 1.228 342 E HN 0.270 nan 8.360 nan 0.000 0.417 343 Y N -0.668 119.631 120.300 -0.001 0.000 2.553 343 Y HA 0.820 5.231 4.550 -0.231 0.000 0.347 343 Y C -1.424 174.447 175.900 -0.048 0.000 1.019 343 Y CA -1.247 56.842 58.100 -0.018 0.000 1.032 343 Y CB 1.121 39.570 38.460 -0.018 0.000 1.284 343 Y HN 0.185 nan 8.280 nan 0.000 0.466 344 V N 4.171 124.111 119.914 0.043 0.000 2.709 344 V HA 0.480 4.462 4.120 -0.230 0.000 0.308 344 V C -0.605 175.430 176.094 -0.099 0.000 1.062 344 V CA -0.893 61.341 62.300 -0.110 0.000 0.901 344 V CB 1.913 33.580 31.823 -0.260 0.000 1.003 344 V HN 0.770 nan 8.190 nan 0.000 0.425 345 I N 4.467 125.020 120.570 -0.028 0.000 2.389 345 I HA 0.462 4.494 4.170 -0.230 0.000 0.288 345 I C -1.127 175.080 176.117 0.150 0.000 0.999 345 I CA -0.343 60.981 61.300 0.040 0.000 1.129 345 I CB 1.541 39.612 38.000 0.119 0.000 1.288 345 I HN 0.360 nan 8.210 nan 0.000 0.444 346 F N 5.565 125.573 119.950 0.097 0.000 2.411 346 F HA 0.487 4.877 4.527 -0.229 0.000 0.350 346 F C 0.376 176.224 175.800 0.080 0.000 1.114 346 F CA -0.988 57.054 58.000 0.069 0.000 1.135 346 F CB 1.039 40.061 39.000 0.038 0.000 1.120 346 F HN 0.275 nan 8.300 nan 0.000 0.495 347 K N 4.600 125.156 120.400 0.259 0.000 2.316 347 K HA 0.490 4.672 4.320 -0.230 0.000 0.251 347 K C -2.461 174.173 176.600 0.058 0.000 0.934 347 K CA -1.836 54.537 56.287 0.144 0.000 0.802 347 K CB 2.122 34.708 32.500 0.143 0.000 1.171 347 K HN 0.237 nan 8.250 nan 0.000 0.426 351 E N 1.836 121.965 120.200 -0.119 0.000 2.317 351 E HA 0.614 4.826 4.350 -0.230 0.000 0.270 351 E C -1.020 175.628 176.600 0.081 0.000 0.885 351 E CA -0.893 55.477 56.400 -0.051 0.000 0.760 351 E CB 2.171 31.872 29.700 0.002 0.000 1.227 351 E HN 0.526 nan 8.360 nan 0.000 0.434 352 I N 2.621 123.276 120.570 0.141 0.000 2.648 352 I HA 0.153 4.185 4.170 -0.230 0.000 0.284 352 I C 0.469 176.707 176.117 0.202 0.000 1.153 352 I CA 0.175 61.666 61.300 0.318 0.000 1.426 352 I CB 0.208 38.353 38.000 0.242 0.000 1.381 352 I HN 0.601 nan 8.210 nan 0.000 0.571 353 Q N 0.000 119.920 119.800 0.200 0.000 2.315 353 Q HA 0.000 4.202 4.340 -0.230 0.000 0.214 353 Q CA 0.000 55.877 55.803 0.122 0.000 1.022 353 Q CB 0.000 28.827 28.738 0.148 0.000 1.108 353 Q HN 0.000 nan 8.270 nan 0.000 0.481