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 2uv7_1_A DATA FIRST_RESID -1 DATA SEQUENCE HXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXEFPKPEF MSKSLEELQI DATA SEQUENCE GTYANIAMVR TTTPVYVALG IFVQHRVSAL PVVDEKGRVV DIYSKFDVIN DATA SEQUENCE LAAEKTYNNL DVSVTKALQH RSHYFEGVLK CYLHETLETI INRLVEAEVH DATA SEQUENCE GLVVVDENDV VKGIVSLSDI LQALVL 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 -1 H HA 0.000 nan 4.556 nan 0.000 0.296 -1 H C 0.000 175.378 175.328 0.084 0.000 0.993 -1 H CA 0.000 56.081 56.048 0.056 0.000 1.023 -1 H CB 0.000 29.790 29.762 0.046 0.000 1.292 183 F N 5.278 125.232 119.950 0.006 0.000 2.449 183 F HA 0.591 5.120 4.527 0.004 0.000 0.342 183 F C -2.078 173.728 175.800 0.009 0.000 1.127 183 F CA -1.591 56.419 58.000 0.015 0.000 0.975 183 F CB 0.913 39.921 39.000 0.014 0.000 1.146 183 F HN 0.272 nan 8.300 nan 0.000 0.444 184 P HA 0.236 nan 4.420 nan 0.000 0.276 184 P C -1.405 175.766 177.300 -0.215 0.000 1.252 184 P CA -0.637 61.987 63.100 -0.792 0.000 0.802 184 P CB 0.884 32.130 31.700 -0.756 0.000 1.035 185 K N 1.796 122.160 120.400 -0.061 0.000 2.447 185 K HA 0.053 4.375 4.320 0.004 0.000 0.281 185 K C -1.619 175.022 176.600 0.069 0.000 1.031 185 K CA -0.924 55.415 56.287 0.086 0.000 1.019 185 K CB 0.079 32.736 32.500 0.261 0.000 0.918 185 K HN 0.304 nan 8.250 nan 0.000 0.476 186 P HA -0.227 nan 4.420 nan 0.000 0.218 186 P C 0.926 178.215 177.300 -0.019 0.000 1.149 186 P CA 1.099 64.198 63.100 -0.002 0.000 0.817 186 P CB 0.161 31.855 31.700 -0.010 0.000 0.785 187 E N -0.708 119.468 120.200 -0.039 0.000 2.268 187 E HA -0.144 4.208 4.350 0.004 0.000 0.195 187 E C 1.318 177.719 176.600 -0.332 0.000 0.995 187 E CA 1.174 57.460 56.400 -0.189 0.000 0.836 187 E CB -1.027 28.517 29.700 -0.260 0.000 0.763 187 E HN 0.287 nan 8.360 nan 0.000 0.491 188 F N 0.409 120.343 119.950 -0.026 0.000 2.530 188 F HA 0.173 4.703 4.527 0.004 0.000 0.292 188 F C 2.403 178.179 175.800 -0.039 0.000 1.109 188 F CA 0.182 58.166 58.000 -0.027 0.000 1.450 188 F CB -0.049 38.936 39.000 -0.025 0.000 1.114 188 F HN -0.136 nan 8.300 nan 0.000 0.560 189 M N -0.033 119.620 119.600 0.088 0.000 2.279 189 M HA -0.136 4.347 4.480 0.004 0.000 0.264 189 M C 2.197 178.500 176.300 0.006 0.000 1.062 189 M CA 1.487 56.798 55.300 0.019 0.000 1.099 189 M CB -1.345 31.242 32.600 -0.021 0.000 1.394 189 M HN 0.210 nan 8.290 nan 0.000 0.426 190 S N -1.147 114.546 115.700 -0.011 0.000 2.558 190 S HA 0.109 4.582 4.470 0.004 0.000 0.217 190 S C 0.668 175.257 174.600 -0.018 0.000 0.975 190 S CA -0.231 57.957 58.200 -0.021 0.000 0.912 190 S CB 0.063 63.237 63.200 -0.042 0.000 0.776 190 S HN 0.337 nan 8.310 nan 0.000 0.526 191 K N 2.771 123.166 120.400 -0.009 0.000 2.144 191 K HA 0.385 4.707 4.320 0.004 0.000 0.270 191 K C 0.351 176.972 176.600 0.035 0.000 1.005 191 K CA -0.256 56.033 56.287 0.004 0.000 0.932 191 K CB 1.205 33.711 32.500 0.010 0.000 1.021 191 K HN 0.390 nan 8.250 nan 0.000 0.462 192 S N 1.979 117.700 115.700 0.036 0.000 2.600 192 S HA 0.079 4.551 4.470 0.004 0.000 0.265 192 S C 1.443 176.074 174.600 0.052 0.000 1.325 192 S CA -0.564 57.663 58.200 0.046 0.000 1.002 192 S CB 0.402 63.636 63.200 0.056 0.000 0.921 192 S HN 0.586 nan 8.310 nan 0.000 0.554 193 L N 0.541 121.794 121.223 0.050 0.000 2.013 193 L HA -0.181 4.161 4.340 0.004 0.000 0.212 193 L C 2.961 179.861 176.870 0.050 0.000 1.073 193 L CA 2.260 57.140 54.840 0.066 0.000 0.753 193 L CB -0.761 41.348 42.059 0.084 0.000 0.890 193 L HN 0.916 nan 8.230 nan 0.000 0.432 194 E N 0.385 120.596 120.200 0.020 0.000 2.049 194 E HA -0.272 4.081 4.350 0.004 0.000 0.198 194 E C 2.031 178.631 176.600 0.001 0.000 1.007 194 E CA 1.796 58.183 56.400 -0.021 0.000 0.809 194 E CB 0.013 29.706 29.700 -0.011 0.000 0.749 194 E HN 0.440 nan 8.360 nan 0.000 0.450 195 E N -0.085 120.129 120.200 0.024 0.000 2.085 195 E HA -0.180 4.173 4.350 0.004 0.000 0.194 195 E C 2.117 178.754 176.600 0.061 0.000 0.994 195 E CA 1.111 57.530 56.400 0.033 0.000 0.801 195 E CB -0.083 29.634 29.700 0.029 0.000 0.743 195 E HN 0.364 nan 8.360 nan 0.000 0.453 196 L N 0.278 121.550 121.223 0.081 0.000 2.492 196 L HA -0.015 4.328 4.340 0.004 0.000 0.223 196 L C 0.326 177.247 176.870 0.084 0.000 1.132 196 L CA 0.209 55.115 54.840 0.111 0.000 0.850 196 L CB -0.069 42.065 42.059 0.125 0.000 0.966 196 L HN 0.130 nan 8.230 nan 0.000 0.454 197 Q N 0.550 120.389 119.800 0.065 0.000 2.468 197 Q HA -0.200 4.143 4.340 0.004 0.000 0.289 197 Q C -0.535 175.538 176.000 0.122 0.000 1.299 197 Q CA 0.358 56.202 55.803 0.068 0.000 0.838 197 Q CB -1.312 27.458 28.738 0.054 0.000 1.195 197 Q HN 0.271 nan 8.270 nan 0.000 0.456 198 I N 0.614 121.273 120.570 0.147 0.000 2.315 198 I HA 0.667 4.839 4.170 0.004 0.000 0.291 198 I C 1.155 177.430 176.117 0.263 0.000 1.006 198 I CA 1.052 62.444 61.300 0.153 0.000 1.265 198 I CB 0.724 38.782 38.000 0.097 0.000 1.387 198 I HN 0.440 nan 8.210 nan 0.000 0.475 199 G N 4.882 113.776 108.800 0.158 0.000 2.354 199 G HA2 -0.001 3.961 3.960 0.004 0.000 0.582 199 G HA3 -0.001 3.961 3.960 0.004 0.000 0.582 199 G C -0.960 173.796 174.900 -0.239 0.000 1.316 199 G CA -0.991 44.061 45.100 -0.080 0.000 0.995 199 G HN 0.500 nan 8.290 nan 0.000 0.573 200 T N 0.519 114.755 114.554 -0.531 0.000 2.797 200 T HA 0.612 4.965 4.350 0.004 0.000 0.279 200 T C -0.420 173.871 174.700 -0.681 0.000 0.991 200 T CA 0.026 61.901 62.100 -0.374 0.000 0.979 200 T CB 1.268 70.031 68.868 -0.174 0.000 0.943 200 T HN 0.502 nan 8.240 nan 0.000 0.444 201 Y N 0.753 121.069 120.300 0.027 0.000 2.675 201 Y HA 0.619 5.172 4.550 0.005 0.000 0.248 201 Y C 0.707 176.623 175.900 0.027 0.000 1.161 201 Y CA -0.697 57.419 58.100 0.027 0.000 1.203 201 Y CB 0.676 39.152 38.460 0.027 0.000 1.262 201 Y HN 0.755 nan 8.280 nan 0.000 0.544 202 A N -0.207 122.671 122.820 0.097 0.000 2.498 202 A HA 0.642 4.964 4.320 0.004 0.000 0.298 202 A C -0.212 177.401 177.584 0.048 0.000 1.075 202 A CA -0.770 51.313 52.037 0.076 0.000 0.714 202 A CB 0.718 19.765 19.000 0.079 0.000 1.299 202 A HN 0.255 nan 8.150 nan 0.000 0.407 203 N N -0.246 118.482 118.700 0.048 0.000 2.754 203 N HA -0.123 4.620 4.740 0.004 0.000 0.248 203 N C -0.263 175.281 175.510 0.056 0.000 1.093 203 N CA 0.839 53.920 53.050 0.053 0.000 0.699 203 N CB -1.198 37.331 38.487 0.070 0.000 1.016 203 N HN 0.590 nan 8.380 nan 0.000 0.552 204 I N 0.608 121.196 120.570 0.030 0.000 2.517 204 I HA 0.176 4.349 4.170 0.004 0.000 0.285 204 I C 1.305 177.428 176.117 0.010 0.000 1.106 204 I CA -0.537 60.775 61.300 0.020 0.000 1.402 204 I CB 0.087 38.086 38.000 -0.001 0.000 1.399 204 I HN 0.195 nan 8.210 nan 0.000 0.535 205 A N 9.286 132.122 122.820 0.026 0.000 2.366 205 A HA 0.730 5.053 4.320 0.004 0.000 0.272 205 A C 0.098 177.669 177.584 -0.023 0.000 1.135 205 A CA -0.393 51.628 52.037 -0.026 0.000 0.804 205 A CB 0.593 19.597 19.000 0.006 0.000 1.064 205 A HN 0.830 nan 8.150 nan 0.000 0.499 206 M N 1.940 121.507 119.600 -0.056 0.000 2.721 206 M HA 0.783 5.266 4.480 0.004 0.000 0.271 206 M C -1.056 175.195 176.300 -0.082 0.000 1.259 206 M CA -0.863 54.408 55.300 -0.049 0.000 0.835 206 M CB 1.775 34.359 32.600 -0.027 0.000 1.689 206 M HN 0.848 nan 8.290 nan 0.000 0.470 207 V N -1.654 118.210 119.914 -0.083 0.000 3.156 207 V HA 0.788 4.911 4.120 0.004 0.000 0.311 207 V C -0.937 175.101 176.094 -0.094 0.000 1.208 207 V CA -0.994 61.237 62.300 -0.115 0.000 1.063 207 V CB 2.199 33.914 31.823 -0.179 0.000 1.098 207 V HN 1.020 nan 8.190 nan 0.000 0.452 208 R N 0.332 120.765 120.500 -0.111 0.000 2.758 208 R HA 0.480 4.822 4.340 0.004 0.000 0.265 208 R C 1.371 177.609 176.300 -0.104 0.000 1.016 208 R CA 0.126 56.171 56.100 -0.091 0.000 1.040 208 R CB 1.572 31.820 30.300 -0.086 0.000 1.152 208 R HN 1.055 nan 8.270 nan 0.000 0.503 209 T N -2.841 111.665 114.554 -0.081 0.000 2.849 209 T HA -0.167 4.185 4.350 0.004 0.000 0.270 209 T C 1.487 176.131 174.700 -0.093 0.000 1.066 209 T CA 1.951 64.004 62.100 -0.080 0.000 1.130 209 T CB -0.327 68.504 68.868 -0.061 0.000 0.864 209 T HN 0.719 nan 8.240 nan 0.000 0.481 210 T N -0.972 113.525 114.554 -0.094 0.000 3.129 210 T HA 0.143 4.495 4.350 0.004 0.000 0.251 210 T C 0.664 175.280 174.700 -0.140 0.000 1.117 210 T CA -0.236 61.806 62.100 -0.097 0.000 1.034 210 T CB -0.594 68.230 68.868 -0.074 0.000 0.968 210 T HN 0.301 nan 8.240 nan 0.000 0.526 211 T N 5.511 119.958 114.554 -0.177 0.000 2.814 211 T HA 0.329 4.682 4.350 0.004 0.000 0.297 211 T C -2.449 172.057 174.700 -0.324 0.000 0.956 211 T CA -1.013 60.937 62.100 -0.249 0.000 1.123 211 T CB 0.981 69.696 68.868 -0.255 0.000 0.902 211 T HN 0.254 nan 8.240 nan 0.000 0.528 212 P HA 0.171 nan 4.420 nan 0.000 0.274 212 P C 1.017 178.010 177.300 -0.511 0.000 1.237 212 P CA -0.416 62.371 63.100 -0.522 0.000 0.793 212 P CB 0.694 31.860 31.700 -0.890 0.000 0.977 213 V N 1.515 121.237 119.914 -0.320 0.000 2.490 213 V HA -0.282 3.841 4.120 0.004 0.000 0.250 213 V C 2.308 178.339 176.094 -0.106 0.000 1.061 213 V CA 2.250 64.431 62.300 -0.199 0.000 1.064 213 V CB -1.881 29.932 31.823 -0.016 0.000 0.670 213 V HN 0.607 nan 8.190 nan 0.000 0.461 214 Y N -0.120 120.152 120.300 -0.046 0.000 2.193 214 Y HA -0.179 4.372 4.550 0.003 0.000 0.285 214 Y C 2.222 178.090 175.900 -0.054 0.000 1.166 214 Y CA 1.445 59.525 58.100 -0.032 0.000 1.181 214 Y CB -1.586 36.860 38.460 -0.025 0.000 0.976 214 Y HN 0.069 nan 8.280 nan 0.000 0.520 215 V N 1.187 120.994 119.914 -0.178 0.000 2.358 215 V HA -0.243 3.880 4.120 0.004 0.000 0.246 215 V C 2.887 178.875 176.094 -0.177 0.000 1.047 215 V CA 1.703 63.923 62.300 -0.134 0.000 1.035 215 V CB -1.435 30.241 31.823 -0.245 0.000 0.658 215 V HN 0.636 nan 8.190 nan 0.000 0.452 216 A N 0.017 122.676 122.820 -0.270 0.000 1.877 216 A HA -0.213 4.110 4.320 0.004 0.000 0.216 216 A C 2.176 179.558 177.584 -0.337 0.000 1.186 216 A CA 2.138 53.939 52.037 -0.394 0.000 0.620 216 A CB -0.666 18.069 19.000 -0.441 0.000 0.822 216 A HN 0.434 nan 8.150 nan 0.000 0.443 217 L N 0.285 121.496 121.223 -0.020 0.000 2.012 217 L HA -0.087 4.255 4.340 0.004 0.000 0.210 217 L C 2.422 179.360 176.870 0.114 0.000 1.073 217 L CA 2.448 57.388 54.840 0.166 0.000 0.748 217 L CB -1.209 40.954 42.059 0.174 0.000 0.891 217 L HN 0.325 nan 8.230 nan 0.000 0.431 218 G N -0.339 108.495 108.800 0.058 0.000 2.440 218 G HA2 -0.285 3.678 3.960 0.004 0.000 0.218 218 G HA3 -0.285 3.678 3.960 0.004 0.000 0.218 218 G C 1.639 176.564 174.900 0.043 0.000 1.154 218 G CA 1.285 46.419 45.100 0.056 0.000 0.767 218 G HN 0.497 nan 8.290 nan 0.000 0.552 219 I N -0.064 120.482 120.570 -0.040 0.000 2.127 219 I HA -0.164 4.009 4.170 0.004 0.000 0.241 219 I C 2.511 178.681 176.117 0.090 0.000 1.075 219 I CA 1.002 62.281 61.300 -0.035 0.000 1.334 219 I CB -0.358 37.514 38.000 -0.212 0.000 1.040 219 I HN 0.031 nan 8.210 nan 0.000 0.405 220 F N 0.427 120.436 119.950 0.098 0.000 2.091 220 F HA -0.210 4.319 4.527 0.003 0.000 0.299 220 F C 2.464 178.301 175.800 0.063 0.000 1.103 220 F CA 1.283 59.333 58.000 0.082 0.000 1.228 220 F CB -1.321 37.726 39.000 0.078 0.000 0.984 220 F HN -0.133 nan 8.300 nan 0.000 0.477 221 V N -0.928 119.137 119.914 0.252 0.000 2.446 221 V HA -0.154 3.968 4.120 0.004 0.000 0.244 221 V C 2.190 178.351 176.094 0.111 0.000 1.039 221 V CA 1.407 63.797 62.300 0.151 0.000 1.045 221 V CB -0.355 31.539 31.823 0.119 0.000 0.681 221 V HN 0.274 nan 8.190 nan 0.000 0.459 222 Q N -1.092 118.777 119.800 0.115 0.000 2.324 222 Q HA -0.019 4.323 4.340 0.004 0.000 0.207 222 Q C 2.106 178.179 176.000 0.121 0.000 0.928 222 Q CA 1.145 57.007 55.803 0.098 0.000 0.890 222 Q CB -0.153 28.637 28.738 0.086 0.000 1.001 222 Q HN 0.731 nan 8.270 nan 0.000 0.517 223 H N 0.913 120.012 119.070 0.048 0.000 2.465 223 H HA 0.197 4.755 4.556 0.004 0.000 0.289 223 H C -0.278 175.087 175.328 0.062 0.000 1.022 223 H CA 0.686 56.759 56.048 0.041 0.000 1.340 223 H CB 0.405 30.180 29.762 0.021 0.000 1.437 223 H HN 0.016 nan 8.280 nan 0.000 0.539 224 R N -0.397 120.148 120.500 0.075 0.000 3.144 224 R HA -0.102 4.241 4.340 0.004 0.000 0.255 224 R C -0.969 175.346 176.300 0.024 0.000 0.949 224 R CA 0.565 56.693 56.100 0.046 0.000 0.649 224 R CB -2.668 27.624 30.300 -0.013 0.000 1.229 224 R HN 0.221 nan 8.270 nan 0.000 0.440 225 V N -2.538 117.469 119.914 0.156 0.000 2.960 225 V HA 0.632 4.755 4.120 0.004 0.000 0.315 225 V C 1.306 177.545 176.094 0.241 0.000 1.087 225 V CA -0.149 62.247 62.300 0.160 0.000 0.982 225 V CB 2.186 34.124 31.823 0.192 0.000 1.039 225 V HN 0.304 nan 8.190 nan 0.000 0.437 226 S N 0.954 116.741 115.700 0.146 0.000 2.439 226 S HA 0.563 5.036 4.470 0.004 0.000 0.224 226 S C 0.758 175.433 174.600 0.125 0.000 1.029 226 S CA 0.474 58.717 58.200 0.071 0.000 0.946 226 S CB 0.044 63.258 63.200 0.024 0.000 0.797 226 S HN 2.003 nan 8.310 nan 0.000 0.504 227 A N 0.596 123.547 122.820 0.217 0.000 2.520 227 A HA 0.738 5.061 4.320 0.004 0.000 0.298 227 A C -1.414 176.312 177.584 0.237 0.000 1.051 227 A CA -0.832 51.347 52.037 0.236 0.000 0.690 227 A CB 1.128 20.187 19.000 0.100 0.000 1.281 227 A HN 0.352 nan 8.150 nan 0.000 0.402 228 L N 2.502 123.879 121.223 0.257 0.000 2.319 228 L HA 0.431 4.773 4.340 0.004 0.000 0.281 228 L C -2.485 174.454 176.870 0.116 0.000 1.005 228 L CA -2.085 52.840 54.840 0.142 0.000 0.828 228 L CB 2.076 44.179 42.059 0.073 0.000 1.227 228 L HN 0.396 nan 8.230 nan 0.000 0.415 229 P HA -0.004 nan 4.420 nan 0.000 0.265 229 P C -0.749 176.572 177.300 0.035 0.000 1.193 229 P CA -0.023 63.105 63.100 0.047 0.000 0.765 229 P CB 0.680 32.392 31.700 0.021 0.000 0.823 230 V N 4.721 124.662 119.914 0.045 0.000 2.357 230 V HA 0.327 4.450 4.120 0.004 0.000 0.284 230 V C 0.434 176.527 176.094 -0.003 0.000 1.018 230 V CA -0.634 61.674 62.300 0.014 0.000 0.841 230 V CB 1.425 33.272 31.823 0.040 0.000 0.991 230 V HN 0.405 nan 8.190 nan 0.000 0.437 231 V N 1.803 121.703 119.914 -0.023 0.000 2.581 231 V HA 0.794 4.917 4.120 0.004 0.000 0.303 231 V C -0.155 175.916 176.094 -0.039 0.000 1.041 231 V CA -0.708 61.577 62.300 -0.025 0.000 0.907 231 V CB 1.901 33.714 31.823 -0.018 0.000 0.994 231 V HN 0.820 nan 8.190 nan 0.000 0.442 232 D N 3.142 123.518 120.400 -0.041 0.000 2.440 232 D HA 0.127 4.770 4.640 0.004 0.000 0.269 232 D C 1.191 177.469 176.300 -0.036 0.000 1.249 232 D CA 0.178 54.150 54.000 -0.046 0.000 1.055 232 D CB 0.376 41.141 40.800 -0.058 0.000 1.104 232 D HN 0.703 nan 8.370 nan 0.000 0.561 233 E N -0.141 120.038 120.200 -0.034 0.000 2.267 233 E HA -0.215 4.137 4.350 0.004 0.000 0.197 233 E C 0.815 177.404 176.600 -0.019 0.000 0.998 233 E CA 0.977 57.361 56.400 -0.026 0.000 0.830 233 E CB -0.359 29.327 29.700 -0.024 0.000 0.751 233 E HN 0.354 nan 8.360 nan 0.000 0.491 234 K N 0.018 120.408 120.400 -0.017 0.000 2.404 234 K HA 0.140 4.462 4.320 0.004 0.000 0.194 234 K C 1.117 177.714 176.600 -0.004 0.000 1.023 234 K CA 0.566 56.849 56.287 -0.008 0.000 1.094 234 K CB 0.572 33.069 32.500 -0.005 0.000 0.841 234 K HN 0.360 nan 8.250 nan 0.000 0.523 235 G N 2.207 111.002 108.800 -0.009 0.000 2.143 235 G HA2 -0.300 3.662 3.960 0.004 0.000 0.249 235 G HA3 -0.300 3.662 3.960 0.004 0.000 0.249 235 G C -0.114 174.788 174.900 0.003 0.000 0.981 235 G CA -0.054 45.044 45.100 -0.004 0.000 0.665 235 G HN 0.302 nan 8.290 nan 0.000 0.528 236 R N -0.233 120.267 120.500 -0.001 0.000 2.404 236 R HA 0.507 4.850 4.340 0.004 0.000 0.291 236 R C 0.242 176.541 176.300 -0.001 0.000 1.025 236 R CA -0.699 55.406 56.100 0.007 0.000 0.991 236 R CB 1.769 32.074 30.300 0.007 0.000 1.053 236 R HN 0.064 nan 8.270 nan 0.000 0.479 237 V N 3.870 123.795 119.914 0.018 0.000 2.470 237 V HA -0.002 4.121 4.120 0.004 0.000 0.276 237 V C 1.195 177.301 176.094 0.019 0.000 1.040 237 V CA 0.154 62.468 62.300 0.023 0.000 1.008 237 V CB 1.197 33.041 31.823 0.035 0.000 0.990 237 V HN 0.782 nan 8.190 nan 0.000 0.477 238 V N 0.215 120.119 119.914 -0.016 0.000 3.604 238 V HA 0.527 4.650 4.120 0.004 0.000 0.277 238 V C 0.124 176.221 176.094 0.004 0.000 1.399 238 V CA 0.372 62.616 62.300 -0.094 0.000 1.034 238 V CB 0.709 32.417 31.823 -0.192 0.000 0.824 238 V HN 0.766 nan 8.190 nan 0.000 0.439 239 D N -0.920 119.525 120.400 0.075 0.000 2.671 239 D HA 0.519 5.161 4.640 0.004 0.000 0.273 239 D C -1.675 174.722 176.300 0.163 0.000 1.264 239 D CA -0.295 53.801 54.000 0.160 0.000 0.788 239 D CB 2.582 43.480 40.800 0.163 0.000 1.324 239 D HN 0.244 nan 8.370 nan 0.000 0.424 240 I N 1.942 122.647 120.570 0.224 0.000 2.466 240 I HA 0.459 4.631 4.170 0.004 0.000 0.289 240 I C -1.735 174.542 176.117 0.267 0.000 1.026 240 I CA -0.817 60.584 61.300 0.169 0.000 1.078 240 I CB 1.154 39.173 38.000 0.030 0.000 1.249 240 I HN 0.356 nan 8.210 nan 0.000 0.429 241 Y N 7.206 127.595 120.300 0.148 0.000 2.331 241 Y HA 0.550 5.102 4.550 0.003 0.000 0.338 241 Y C 0.040 176.130 175.900 0.317 0.000 0.976 241 Y CA -0.150 58.074 58.100 0.206 0.000 1.137 241 Y CB 1.319 39.870 38.460 0.150 0.000 1.172 241 Y HN 0.642 nan 8.280 nan 0.000 0.478 242 S N 3.681 119.360 115.700 -0.035 0.000 2.726 242 S HA 0.463 4.936 4.470 0.004 0.000 0.308 242 S C 0.549 174.950 174.600 -0.331 0.000 1.115 242 S CA -0.886 57.285 58.200 -0.048 0.000 0.965 242 S CB 2.019 65.171 63.200 -0.080 0.000 1.145 242 S HN 0.744 nan 8.310 nan 0.000 0.532 243 K N -0.392 119.625 120.400 -0.638 0.000 2.097 243 K HA -0.026 4.296 4.320 0.004 0.000 0.206 243 K C 1.568 177.970 176.600 -0.331 0.000 1.049 243 K CA 1.392 57.248 56.287 -0.718 0.000 0.933 243 K CB -0.438 31.669 32.500 -0.655 0.000 0.717 243 K HN 0.582 nan 8.250 nan 0.000 0.442 244 F N 2.813 122.559 119.950 -0.341 0.000 2.171 244 F HA -0.222 4.308 4.527 0.006 0.000 0.300 244 F C 1.532 177.184 175.800 -0.248 0.000 1.090 244 F CA 1.490 59.334 58.000 -0.259 0.000 1.293 244 F CB -0.084 38.771 39.000 -0.242 0.000 1.013 244 F HN 0.029 nan 8.300 nan 0.000 0.486 245 D N 0.055 120.260 120.400 -0.325 0.000 2.133 245 D HA -0.185 4.457 4.640 0.004 0.000 0.195 245 D C 2.542 178.632 176.300 -0.351 0.000 0.997 245 D CA 1.775 55.516 54.000 -0.432 0.000 0.840 245 D CB -0.672 39.651 40.800 -0.796 0.000 0.947 245 D HN 0.248 nan 8.370 nan 0.000 0.452 246 V N 1.462 121.224 119.914 -0.252 0.000 2.343 246 V HA -0.218 3.904 4.120 0.004 0.000 0.247 246 V C 2.449 178.438 176.094 -0.175 0.000 1.051 246 V CA 0.974 63.239 62.300 -0.058 0.000 1.036 246 V CB -0.255 31.617 31.823 0.080 0.000 0.654 246 V HN 0.149 nan 8.190 nan 0.000 0.451 247 I N 0.497 120.871 120.570 -0.327 0.000 2.226 247 I HA -0.174 3.999 4.170 0.004 0.000 0.245 247 I C 2.374 178.212 176.117 -0.465 0.000 1.100 247 I CA 1.403 62.477 61.300 -0.377 0.000 1.374 247 I CB -1.683 36.057 38.000 -0.434 0.000 1.057 247 I HN 0.350 nan 8.210 nan 0.000 0.413 248 N N 1.097 119.369 118.700 -0.713 0.000 2.061 248 N HA -0.208 4.534 4.740 0.004 0.000 0.193 248 N C 1.875 177.193 175.510 -0.319 0.000 1.030 248 N CA 1.224 53.896 53.050 -0.630 0.000 0.856 248 N CB -0.486 37.521 38.487 -0.799 0.000 1.023 248 N HN 0.218 nan 8.380 nan 0.000 0.424 249 L N 0.859 121.977 121.223 -0.176 0.000 2.043 249 L HA -0.106 4.236 4.340 0.004 0.000 0.212 249 L C 2.070 178.909 176.870 -0.052 0.000 1.075 249 L CA 2.102 56.928 54.840 -0.024 0.000 0.752 249 L CB -1.018 41.065 42.059 0.040 0.000 0.891 249 L HN 0.196 nan 8.230 nan 0.000 0.432 250 A N -0.826 121.939 122.820 -0.092 0.000 1.972 250 A HA -0.031 4.291 4.320 0.004 0.000 0.219 250 A C 2.325 179.862 177.584 -0.078 0.000 1.169 250 A CA 1.527 53.516 52.037 -0.080 0.000 0.635 250 A CB -0.984 17.965 19.000 -0.085 0.000 0.810 250 A HN 0.561 nan 8.150 nan 0.000 0.446 251 A N -0.309 122.449 122.820 -0.103 0.000 2.169 251 A HA 0.123 4.445 4.320 0.004 0.000 0.212 251 A C 0.739 178.301 177.584 -0.038 0.000 1.153 251 A CA -0.051 51.939 52.037 -0.078 0.000 0.756 251 A CB -0.241 18.695 19.000 -0.108 0.000 0.813 251 A HN 0.617 nan 8.150 nan 0.000 0.471 252 E N 0.570 120.758 120.200 -0.020 0.000 2.465 252 E HA 0.028 4.380 4.350 0.004 0.000 0.260 252 E C 0.331 176.941 176.600 0.017 0.000 0.980 252 E CA -0.064 56.351 56.400 0.026 0.000 0.927 252 E CB 0.539 30.274 29.700 0.057 0.000 0.934 252 E HN 0.303 nan 8.360 nan 0.000 0.459 253 K N 1.357 121.775 120.400 0.030 0.000 2.365 253 K HA -0.019 4.303 4.320 0.004 0.000 0.197 253 K C 0.970 177.598 176.600 0.047 0.000 1.042 253 K CA 0.490 56.796 56.287 0.031 0.000 0.987 253 K CB -0.035 32.483 32.500 0.031 0.000 0.779 253 K HN 0.595 nan 8.250 nan 0.000 0.484 254 T N -1.400 113.186 114.554 0.054 0.000 2.828 254 T HA 0.031 4.384 4.350 0.004 0.000 0.290 254 T C -0.111 174.649 174.700 0.101 0.000 1.019 254 T CA -0.702 61.447 62.100 0.081 0.000 1.031 254 T CB 0.518 69.428 68.868 0.071 0.000 1.001 254 T HN 0.097 nan 8.240 nan 0.000 0.531 255 Y N 2.279 122.589 120.300 0.016 0.000 2.436 255 Y HA 0.308 4.860 4.550 0.003 0.000 0.336 255 Y C 0.046 175.959 175.900 0.022 0.000 1.049 255 Y CA -0.265 57.845 58.100 0.017 0.000 1.294 255 Y CB 0.188 38.656 38.460 0.013 0.000 1.179 255 Y HN 0.610 nan 8.280 nan 0.000 0.520 256 N N 4.434 122.914 118.700 -0.366 0.000 2.312 256 N HA 0.263 5.005 4.740 0.004 0.000 0.296 256 N C -1.482 173.779 175.510 -0.414 0.000 1.193 256 N CA -0.840 52.074 53.050 -0.228 0.000 0.773 256 N CB 1.735 40.164 38.487 -0.095 0.000 1.435 256 N HN 0.756 nan 8.380 nan 0.000 0.484 257 N N -0.823 117.796 118.700 -0.135 0.000 2.531 257 N HA 0.369 5.111 4.740 0.004 0.000 0.290 257 N C 0.251 175.771 175.510 0.017 0.000 1.257 257 N CA -0.763 52.247 53.050 -0.067 0.000 0.863 257 N CB 1.065 39.575 38.487 0.039 0.000 1.320 257 N HN 0.350 nan 8.380 nan 0.000 0.538 258 L N -1.017 120.245 121.223 0.065 0.000 2.478 258 L HA 0.063 4.405 4.340 0.004 0.000 0.223 258 L C 0.913 177.933 176.870 0.249 0.000 1.140 258 L CA 0.663 55.591 54.840 0.147 0.000 0.842 258 L CB -0.298 41.873 42.059 0.188 0.000 0.953 258 L HN 0.664 nan 8.230 nan 0.000 0.452 259 D N -0.255 120.285 120.400 0.232 0.000 2.378 259 D HA -0.061 4.581 4.640 0.004 0.000 0.227 259 D C 0.775 177.116 176.300 0.069 0.000 1.012 259 D CA 0.179 54.312 54.000 0.221 0.000 0.905 259 D CB 0.111 41.029 40.800 0.197 0.000 0.895 259 D HN -0.066 nan 8.370 nan 0.000 0.532 260 V N 0.218 120.160 119.914 0.046 0.000 2.872 260 V HA 0.024 4.146 4.120 0.004 0.000 0.307 260 V C 0.488 176.550 176.094 -0.054 0.000 1.072 260 V CA -0.039 62.266 62.300 0.008 0.000 1.148 260 V CB 1.278 33.116 31.823 0.025 0.000 0.954 260 V HN 0.101 nan 8.190 nan 0.000 0.490 261 S N 3.074 118.737 115.700 -0.062 0.000 2.592 261 S HA 0.172 4.645 4.470 0.004 0.000 0.271 261 S C 1.073 175.600 174.600 -0.120 0.000 1.326 261 S CA -0.208 57.925 58.200 -0.112 0.000 1.024 261 S CB 1.484 64.636 63.200 -0.079 0.000 0.921 261 S HN 1.169 nan 8.310 nan 0.000 0.527 262 V N 2.245 122.022 119.914 -0.229 0.000 2.720 262 V HA -0.070 4.052 4.120 0.004 0.000 0.256 262 V C 2.025 178.096 176.094 -0.039 0.000 1.082 262 V CA 2.028 64.134 62.300 -0.324 0.000 1.101 262 V CB -2.112 29.321 31.823 -0.650 0.000 0.693 262 V HN 0.991 nan 8.190 nan 0.000 0.479 263 T N -2.721 111.814 114.554 -0.033 0.000 3.072 263 T HA -0.066 4.286 4.350 0.004 0.000 0.266 263 T C 1.700 176.428 174.700 0.046 0.000 1.127 263 T CA 1.230 63.343 62.100 0.021 0.000 1.107 263 T CB -0.417 68.444 68.868 -0.011 0.000 0.910 263 T HN 0.557 nan 8.240 nan 0.000 0.513 264 K N 1.002 121.431 120.400 0.049 0.000 2.283 264 K HA 0.170 4.493 4.320 0.004 0.000 0.202 264 K C 2.516 179.167 176.600 0.084 0.000 1.048 264 K CA 0.759 57.074 56.287 0.047 0.000 0.948 264 K CB -0.453 32.072 32.500 0.041 0.000 0.742 264 K HN 0.447 nan 8.250 nan 0.000 0.458 265 A N 1.074 124.012 122.820 0.197 0.000 2.024 265 A HA -0.151 4.172 4.320 0.004 0.000 0.220 265 A C 1.846 179.525 177.584 0.157 0.000 1.164 265 A CA 1.153 53.346 52.037 0.260 0.000 0.643 265 A CB -0.555 18.659 19.000 0.356 0.000 0.806 265 A HN 0.295 nan 8.150 nan 0.000 0.451 266 L N -0.003 121.280 121.223 0.100 0.000 2.447 266 L HA -0.250 4.092 4.340 0.004 0.000 0.225 266 L C 2.777 179.647 176.870 -0.000 0.000 1.148 266 L CA 1.399 56.272 54.840 0.055 0.000 0.808 266 L CB -0.546 41.547 42.059 0.058 0.000 0.928 266 L HN 0.761 nan 8.230 nan 0.000 0.448 267 Q N -1.067 118.682 119.800 -0.085 0.000 2.311 267 Q HA -0.163 4.179 4.340 0.004 0.000 0.203 267 Q C 1.581 177.441 176.000 -0.233 0.000 0.954 267 Q CA 1.044 56.735 55.803 -0.187 0.000 0.885 267 Q CB -0.091 28.476 28.738 -0.285 0.000 0.963 267 Q HN 0.556 nan 8.270 nan 0.000 0.471 268 H N 0.839 119.920 119.070 0.018 0.000 2.520 268 H HA 0.218 4.775 4.556 0.002 0.000 0.279 268 H C 0.481 175.807 175.328 -0.003 0.000 0.990 268 H CA 0.918 56.976 56.048 0.016 0.000 1.288 268 H CB 0.518 30.296 29.762 0.027 0.000 1.446 268 H HN 0.270 nan 8.280 nan 0.000 0.538 269 R N -0.289 120.249 120.500 0.063 0.000 2.739 269 R HA 0.214 4.556 4.340 0.004 0.000 0.266 269 R C -1.668 174.581 176.300 -0.086 0.000 1.044 269 R CA -0.522 55.553 56.100 -0.042 0.000 0.885 269 R CB 0.733 30.943 30.300 -0.150 0.000 1.260 269 R HN -0.047 nan 8.270 nan 0.000 0.477 270 S N 1.050 116.724 115.700 -0.042 0.000 2.622 270 S HA 0.322 4.794 4.470 0.004 0.000 0.283 270 S C 0.339 174.980 174.600 0.069 0.000 1.197 270 S CA -0.644 57.598 58.200 0.071 0.000 1.146 270 S CB 0.123 63.506 63.200 0.304 0.000 1.007 270 S HN 0.584 nan 8.310 nan 0.000 0.478 271 H N 3.149 122.308 119.070 0.149 0.000 2.353 271 H HA -0.106 4.453 4.556 0.005 0.000 0.300 271 H C 1.485 176.863 175.328 0.082 0.000 1.090 271 H CA 1.987 58.096 56.048 0.101 0.000 1.327 271 H CB -0.436 29.377 29.762 0.084 0.000 1.383 271 H HN 0.835 nan 8.280 nan 0.000 0.508 272 Y N 0.974 121.319 120.300 0.075 0.000 2.030 272 Y HA -0.307 4.246 4.550 0.004 0.000 0.274 272 Y C 2.208 178.038 175.900 -0.116 0.000 1.153 272 Y CA 1.832 59.873 58.100 -0.098 0.000 1.115 272 Y CB -0.795 37.502 38.460 -0.273 0.000 0.969 272 Y HN -0.048 nan 8.280 nan 0.000 0.488 273 F N 0.538 120.558 119.950 0.116 0.000 2.407 273 F HA -0.057 4.472 4.527 0.004 0.000 0.299 273 F C 2.133 177.910 175.800 -0.038 0.000 1.097 273 F CA 1.453 59.461 58.000 0.012 0.000 1.422 273 F CB -0.364 38.716 39.000 0.133 0.000 1.067 273 F HN 0.177 nan 8.300 nan 0.000 0.539 274 E N -0.381 119.911 120.200 0.153 0.000 2.502 274 E HA 0.104 4.457 4.350 0.004 0.000 0.194 274 E C 1.575 178.190 176.600 0.025 0.000 1.062 274 E CA 0.440 56.894 56.400 0.089 0.000 0.867 274 E CB -0.241 29.519 29.700 0.101 0.000 0.888 274 E HN 0.370 nan 8.360 nan 0.000 0.510 275 G N 1.742 110.515 108.800 -0.045 0.000 2.273 275 G HA2 -0.283 3.680 3.960 0.004 0.000 0.280 275 G HA3 -0.283 3.680 3.960 0.004 0.000 0.280 275 G C 0.583 175.454 174.900 -0.048 0.000 1.047 275 G CA 0.517 45.564 45.100 -0.089 0.000 0.869 275 G HN 0.376 nan 8.290 nan 0.000 0.502 276 V N -3.390 116.522 119.914 -0.003 0.000 2.909 276 V HA 0.693 4.815 4.120 0.004 0.000 0.362 276 V C 1.282 177.371 176.094 -0.007 0.000 1.356 276 V CA 0.327 62.632 62.300 0.008 0.000 1.195 276 V CB 0.438 32.297 31.823 0.060 0.000 1.256 276 V HN 0.390 nan 8.190 nan 0.000 0.567 277 L N 0.488 121.698 121.223 -0.022 0.000 2.435 277 L HA 0.623 4.965 4.340 0.004 0.000 0.195 277 L C 0.902 177.731 176.870 -0.069 0.000 1.072 277 L CA 1.484 56.314 54.840 -0.016 0.000 0.833 277 L CB 0.179 42.270 42.059 0.054 0.000 1.081 277 L HN 0.315 nan 8.230 nan 0.000 0.485 278 K N -0.934 119.397 120.400 -0.114 0.000 2.295 278 K HA 0.648 4.971 4.320 0.004 0.000 0.239 278 K C -0.982 175.467 176.600 -0.253 0.000 0.991 278 K CA -0.371 55.809 56.287 -0.178 0.000 0.845 278 K CB 2.178 34.544 32.500 -0.223 0.000 1.197 278 K HN 0.325 nan 8.250 nan 0.000 0.441 279 C N -1.456 117.647 119.300 -0.328 0.000 3.320 279 C HA 0.664 5.127 4.460 0.004 0.000 0.335 279 C C -1.730 172.982 174.990 -0.462 0.000 1.430 279 C CA -1.041 57.751 59.018 -0.376 0.000 1.271 279 C CB 0.112 27.750 27.740 -0.170 0.000 1.609 279 C HN 0.781 nan 8.230 nan 0.000 0.457 280 Y N 0.030 120.244 120.300 -0.144 0.000 2.536 280 Y HA 0.603 5.156 4.550 0.005 0.000 0.347 280 Y C 1.188 176.962 175.900 -0.210 0.000 1.000 280 Y CA -1.188 56.793 58.100 -0.200 0.000 1.051 280 Y CB 1.223 39.420 38.460 -0.439 0.000 1.259 280 Y HN 0.662 nan 8.280 nan 0.000 0.468 281 L N 1.212 122.491 121.223 0.093 0.000 2.129 281 L HA -0.249 4.093 4.340 0.004 0.000 0.212 281 L C 2.342 179.234 176.870 0.037 0.000 1.087 281 L CA 1.729 56.604 54.840 0.058 0.000 0.757 281 L CB -0.355 41.736 42.059 0.053 0.000 0.896 281 L HN 0.812 nan 8.230 nan 0.000 0.434 282 H N -0.819 118.305 119.070 0.090 0.000 2.548 282 H HA 0.145 4.704 4.556 0.004 0.000 0.268 282 H C 0.231 175.597 175.328 0.062 0.000 0.975 282 H CA -0.254 55.822 56.048 0.048 0.000 1.195 282 H CB -0.195 29.571 29.762 0.006 0.000 1.397 282 H HN 0.394 nan 8.280 nan 0.000 0.572 283 E N 2.681 122.778 120.200 -0.171 0.000 2.392 283 E HA 0.059 4.412 4.350 0.004 0.000 0.264 283 E C 0.346 176.951 176.600 0.008 0.000 1.024 283 E CA 0.158 56.528 56.400 -0.051 0.000 0.903 283 E CB 0.950 30.602 29.700 -0.081 0.000 0.963 283 E HN 0.435 nan 8.360 nan 0.000 0.432 284 T N -0.037 114.532 114.554 0.025 0.000 2.868 284 T HA 0.037 4.389 4.350 0.004 0.000 0.292 284 T C 1.049 175.757 174.700 0.013 0.000 1.028 284 T CA -0.779 61.335 62.100 0.023 0.000 1.059 284 T CB 0.793 69.674 68.868 0.020 0.000 0.991 284 T HN 0.383 nan 8.240 nan 0.000 0.531 285 L N 0.892 122.127 121.223 0.020 0.000 2.079 285 L HA -0.038 4.305 4.340 0.004 0.000 0.210 285 L C 2.642 179.508 176.870 -0.008 0.000 1.081 285 L CA 2.230 57.078 54.840 0.012 0.000 0.752 285 L CB -1.009 41.067 42.059 0.029 0.000 0.896 285 L HN 0.999 nan 8.230 nan 0.000 0.433 286 E N -1.446 118.748 120.200 -0.010 0.000 2.077 286 E HA -0.217 4.136 4.350 0.004 0.000 0.193 286 E C 1.825 178.416 176.600 -0.016 0.000 0.989 286 E CA 1.711 58.099 56.400 -0.021 0.000 0.800 286 E CB -0.140 29.548 29.700 -0.019 0.000 0.746 286 E HN 0.557 nan 8.360 nan 0.000 0.452 287 T N 1.519 116.069 114.554 -0.007 0.000 2.708 287 T HA -0.117 4.235 4.350 0.004 0.000 0.266 287 T C 1.827 176.517 174.700 -0.016 0.000 1.037 287 T CA 1.191 63.288 62.100 -0.006 0.000 1.146 287 T CB -0.065 68.806 68.868 0.004 0.000 0.865 287 T HN 0.160 nan 8.240 nan 0.000 0.435 288 I N 1.044 121.603 120.570 -0.019 0.000 2.179 288 I HA -0.069 4.104 4.170 0.004 0.000 0.242 288 I C 2.379 178.478 176.117 -0.031 0.000 1.088 288 I CA 1.134 62.417 61.300 -0.028 0.000 1.357 288 I CB -1.202 36.785 38.000 -0.022 0.000 1.051 288 I HN 0.277 nan 8.210 nan 0.000 0.409 289 I N 1.017 121.569 120.570 -0.030 0.000 2.163 289 I HA -0.338 3.834 4.170 0.004 0.000 0.243 289 I C 2.198 178.296 176.117 -0.032 0.000 1.085 289 I CA 1.325 62.604 61.300 -0.036 0.000 1.347 289 I CB -0.488 37.485 38.000 -0.044 0.000 1.044 289 I HN 0.279 nan 8.210 nan 0.000 0.408 290 N N 0.609 119.293 118.700 -0.026 0.000 2.223 290 N HA -0.202 4.540 4.740 0.004 0.000 0.185 290 N C 1.869 177.368 175.510 -0.017 0.000 1.016 290 N CA 1.106 54.144 53.050 -0.019 0.000 0.863 290 N CB -0.416 38.063 38.487 -0.014 0.000 0.983 290 N HN 0.360 nan 8.380 nan 0.000 0.429 291 R N 0.771 121.258 120.500 -0.021 0.000 2.075 291 R HA 0.053 4.396 4.340 0.004 0.000 0.232 291 R C 2.163 178.450 176.300 -0.022 0.000 1.126 291 R CA 0.649 56.736 56.100 -0.022 0.000 0.963 291 R CB -0.190 30.090 30.300 -0.033 0.000 0.858 291 R HN 0.130 nan 8.270 nan 0.000 0.435 292 L N 0.131 121.336 121.223 -0.031 0.000 2.012 292 L HA -0.200 4.143 4.340 0.004 0.000 0.210 292 L C 2.423 179.277 176.870 -0.027 0.000 1.073 292 L CA 1.224 56.042 54.840 -0.036 0.000 0.748 292 L CB -0.456 41.569 42.059 -0.057 0.000 0.891 292 L HN 0.095 nan 8.230 nan 0.000 0.431 293 V N -0.430 119.468 119.914 -0.027 0.000 2.427 293 V HA -0.262 3.861 4.120 0.004 0.000 0.248 293 V C 2.434 178.525 176.094 -0.006 0.000 1.051 293 V CA 1.606 63.894 62.300 -0.020 0.000 1.048 293 V CB -0.391 31.420 31.823 -0.020 0.000 0.666 293 V HN 0.465 nan 8.190 nan 0.000 0.456 294 E N 0.359 120.558 120.200 -0.002 0.000 2.086 294 E HA -0.286 4.067 4.350 0.004 0.000 0.205 294 E C 1.805 178.416 176.600 0.019 0.000 1.027 294 E CA 1.954 58.359 56.400 0.008 0.000 0.830 294 E CB -0.170 29.535 29.700 0.008 0.000 0.751 294 E HN 0.589 nan 8.360 nan 0.000 0.456 295 A N -0.312 122.525 122.820 0.029 0.000 2.470 295 A HA 0.141 4.463 4.320 0.004 0.000 0.251 295 A C -0.324 177.289 177.584 0.049 0.000 1.245 295 A CA 0.103 52.171 52.037 0.052 0.000 0.932 295 A CB 0.224 19.280 19.000 0.094 0.000 1.037 295 A HN 0.325 nan 8.150 nan 0.000 0.522 296 E N -0.253 119.963 120.200 0.028 0.000 2.230 296 E HA -0.154 4.198 4.350 0.004 0.000 0.206 296 E C -0.114 176.535 176.600 0.082 0.000 1.309 296 E CA 0.514 56.932 56.400 0.030 0.000 0.697 296 E CB -2.145 27.563 29.700 0.014 0.000 1.146 296 E HN 0.870 nan 8.360 nan 0.000 0.363 297 V N -2.876 117.081 119.914 0.072 0.000 2.769 297 V HA 0.386 4.509 4.120 0.004 0.000 0.312 297 V C 0.905 177.070 176.094 0.120 0.000 1.058 297 V CA -0.653 61.702 62.300 0.092 0.000 0.952 297 V CB 1.773 33.575 31.823 -0.034 0.000 1.019 297 V HN 0.343 nan 8.190 nan 0.000 0.445 298 H N 1.931 120.943 119.070 -0.097 0.000 2.551 298 H HA 0.487 5.046 4.556 0.005 0.000 0.271 298 H C 0.759 176.042 175.328 -0.076 0.000 0.984 298 H CA 0.508 56.509 56.048 -0.079 0.000 1.164 298 H CB 1.305 31.021 29.762 -0.077 0.000 1.437 298 H HN 0.962 nan 8.280 nan 0.000 0.550 299 G N 0.528 109.332 108.800 0.007 0.000 2.673 299 G HA2 0.502 4.464 3.960 0.004 0.000 0.292 299 G HA3 0.502 4.464 3.960 0.004 0.000 0.292 299 G C -1.809 173.047 174.900 -0.073 0.000 1.450 299 G CA -0.669 44.412 45.100 -0.032 0.000 0.837 299 G HN 0.027 nan 8.290 nan 0.000 0.505 300 L N 0.134 121.317 121.223 -0.066 0.000 2.409 300 L HA 0.613 4.956 4.340 0.004 0.000 0.262 300 L C -0.340 176.490 176.870 -0.067 0.000 0.992 300 L CA -1.280 53.514 54.840 -0.077 0.000 0.817 300 L CB 2.567 44.578 42.059 -0.079 0.000 1.350 300 L HN 0.347 nan 8.230 nan 0.000 0.411 301 V N 2.498 122.374 119.914 -0.064 0.000 2.432 301 V HA 0.242 4.365 4.120 0.004 0.000 0.275 301 V C 0.126 176.186 176.094 -0.057 0.000 1.043 301 V CA -0.692 61.578 62.300 -0.049 0.000 0.925 301 V CB 1.488 33.295 31.823 -0.025 0.000 0.985 301 V HN 0.397 nan 8.190 nan 0.000 0.466 302 V N 6.562 126.461 119.914 -0.026 0.000 2.488 302 V HA 0.390 4.513 4.120 0.004 0.000 0.277 302 V C 0.269 176.395 176.094 0.052 0.000 1.046 302 V CA -0.130 62.187 62.300 0.029 0.000 0.986 302 V CB 1.083 33.010 31.823 0.173 0.000 0.989 302 V HN 0.769 nan 8.190 nan 0.000 0.475 303 V N 1.638 121.570 119.914 0.031 0.000 3.113 303 V HA 0.837 4.960 4.120 0.004 0.000 0.316 303 V C -0.361 175.866 176.094 0.222 0.000 1.125 303 V CA -0.876 61.476 62.300 0.086 0.000 1.026 303 V CB 2.122 33.961 31.823 0.027 0.000 1.080 303 V HN 0.791 nan 8.190 nan 0.000 0.444 304 D N 0.636 121.152 120.400 0.195 0.000 2.539 304 D HA 0.189 4.831 4.640 0.004 0.000 0.276 304 D C 1.109 177.549 176.300 0.232 0.000 1.206 304 D CA 0.148 54.270 54.000 0.202 0.000 1.081 304 D CB 0.240 41.112 40.800 0.120 0.000 1.142 304 D HN 0.732 nan 8.370 nan 0.000 0.595 305 E N -0.443 119.839 120.200 0.136 0.000 2.333 305 E HA -0.256 4.096 4.350 0.004 0.000 0.198 305 E C 0.443 177.106 176.600 0.104 0.000 1.007 305 E CA 0.997 57.456 56.400 0.099 0.000 0.845 305 E CB -0.448 29.271 29.700 0.032 0.000 0.766 305 E HN 0.430 nan 8.360 nan 0.000 0.507 306 N N 0.888 119.647 118.700 0.099 0.000 2.203 306 N HA -0.004 4.738 4.740 0.004 0.000 0.207 306 N C -0.671 174.890 175.510 0.084 0.000 1.130 306 N CA 0.214 53.311 53.050 0.078 0.000 0.861 306 N CB 0.276 38.796 38.487 0.056 0.000 1.005 306 N HN -0.057 nan 8.380 nan 0.000 0.507 307 D N -0.671 119.797 120.400 0.112 0.000 2.945 307 D HA -0.149 4.494 4.640 0.004 0.000 0.225 307 D C -0.789 175.552 176.300 0.067 0.000 1.158 307 D CA 0.436 54.493 54.000 0.095 0.000 0.805 307 D CB -1.434 39.421 40.800 0.092 0.000 1.098 307 D HN 0.051 nan 8.370 nan 0.000 0.426 308 V N 0.582 120.538 119.914 0.070 0.000 2.644 308 V HA 0.258 4.381 4.120 0.004 0.000 0.295 308 V C 1.106 177.235 176.094 0.059 0.000 1.053 308 V CA -0.819 61.513 62.300 0.053 0.000 0.987 308 V CB 2.097 33.950 31.823 0.050 0.000 1.006 308 V HN -0.048 nan 8.190 nan 0.000 0.472 309 V N 5.409 125.350 119.914 0.045 0.000 2.540 309 V HA 0.070 4.192 4.120 0.004 0.000 0.297 309 V C 1.003 177.139 176.094 0.069 0.000 1.024 309 V CA 0.466 62.793 62.300 0.046 0.000 1.105 309 V CB 0.476 32.316 31.823 0.027 0.000 0.938 309 V HN 0.910 nan 8.190 nan 0.000 0.482 310 K N 2.780 123.240 120.400 0.099 0.000 2.387 310 K HA 0.428 4.750 4.320 0.004 0.000 0.197 310 K C 0.742 177.464 176.600 0.205 0.000 1.127 310 K CA 0.640 57.024 56.287 0.162 0.000 0.950 310 K CB 1.050 33.675 32.500 0.208 0.000 1.017 310 K HN 0.874 nan 8.250 nan 0.000 0.519 311 G N 0.660 109.508 108.800 0.079 0.000 2.428 311 G HA2 0.455 4.418 3.960 0.004 0.000 0.304 311 G HA3 0.455 4.418 3.960 0.004 0.000 0.304 311 G C -2.115 172.666 174.900 -0.198 0.000 1.303 311 G CA -0.700 44.290 45.100 -0.184 0.000 0.825 311 G HN 0.039 nan 8.290 nan 0.000 0.484 312 I N -0.435 119.938 120.570 -0.329 0.000 2.722 312 I HA 0.700 4.873 4.170 0.004 0.000 0.295 312 I C -1.272 174.716 176.117 -0.214 0.000 1.161 312 I CA -1.022 60.165 61.300 -0.189 0.000 1.032 312 I CB 2.287 40.225 38.000 -0.104 0.000 1.244 312 I HN 0.385 nan 8.210 nan 0.000 0.421 313 V N 6.382 126.225 119.914 -0.118 0.000 2.409 313 V HA 0.608 4.731 4.120 0.004 0.000 0.291 313 V C -0.077 175.986 176.094 -0.052 0.000 1.020 313 V CA -0.279 61.975 62.300 -0.077 0.000 0.848 313 V CB 1.451 33.250 31.823 -0.040 0.000 0.990 313 V HN 0.838 nan 8.190 nan 0.000 0.430 314 S N 4.653 120.329 115.700 -0.041 0.000 2.715 314 S HA 0.636 5.108 4.470 0.004 0.000 0.307 314 S C 0.832 175.414 174.600 -0.029 0.000 1.119 314 S CA -0.882 57.304 58.200 -0.024 0.000 0.937 314 S CB 1.575 64.769 63.200 -0.009 0.000 1.150 314 S HN 0.416 nan 8.310 nan 0.000 0.521 315 L N 1.055 122.257 121.223 -0.036 0.000 2.079 315 L HA -0.121 4.221 4.340 0.004 0.000 0.210 315 L C 2.805 179.654 176.870 -0.034 0.000 1.081 315 L CA 1.515 56.318 54.840 -0.061 0.000 0.752 315 L CB -1.007 40.980 42.059 -0.120 0.000 0.896 315 L HN 0.755 nan 8.230 nan 0.000 0.433 316 S N -0.234 115.454 115.700 -0.020 0.000 2.370 316 S HA -0.200 4.273 4.470 0.004 0.000 0.226 316 S C 1.542 176.136 174.600 -0.010 0.000 1.033 316 S CA 1.538 59.731 58.200 -0.013 0.000 1.011 316 S CB -0.317 62.878 63.200 -0.009 0.000 0.852 316 S HN 0.481 nan 8.310 nan 0.000 0.457 317 D N 1.237 121.630 120.400 -0.012 0.000 2.117 317 D HA -0.046 4.597 4.640 0.004 0.000 0.197 317 D C 1.917 178.217 176.300 0.000 0.000 0.987 317 D CA 0.794 54.791 54.000 -0.004 0.000 0.829 317 D CB -0.231 40.565 40.800 -0.008 0.000 0.961 317 D HN 0.294 nan 8.370 nan 0.000 0.460 318 I N 1.064 121.630 120.570 -0.007 0.000 2.252 318 I HA -0.183 3.990 4.170 0.004 0.000 0.245 318 I C 2.616 178.735 176.117 0.002 0.000 1.102 318 I CA 0.659 61.956 61.300 -0.006 0.000 1.385 318 I CB -0.943 37.046 38.000 -0.018 0.000 1.064 318 I HN 0.046 nan 8.210 nan 0.000 0.414 319 L N 0.107 121.333 121.223 0.004 0.000 2.042 319 L HA -0.254 4.089 4.340 0.004 0.000 0.210 319 L C 2.687 179.561 176.870 0.008 0.000 1.076 319 L CA 1.410 56.261 54.840 0.019 0.000 0.749 319 L CB -0.601 41.463 42.059 0.008 0.000 0.893 319 L HN 0.322 nan 8.230 nan 0.000 0.432 320 Q N -0.440 119.358 119.800 -0.004 0.000 2.135 320 Q HA -0.218 4.125 4.340 0.004 0.000 0.204 320 Q C 2.371 178.351 176.000 -0.035 0.000 0.981 320 Q CA 1.664 57.458 55.803 -0.015 0.000 0.856 320 Q CB -0.237 28.497 28.738 -0.006 0.000 0.902 320 Q HN 0.578 nan 8.270 nan 0.000 0.425 321 A N 0.510 123.314 122.820 -0.028 0.000 1.969 321 A HA -0.091 4.231 4.320 0.004 0.000 0.218 321 A C 1.922 179.444 177.584 -0.103 0.000 1.169 321 A CA 0.832 52.836 52.037 -0.055 0.000 0.635 321 A CB -0.385 18.611 19.000 -0.007 0.000 0.810 321 A HN 0.289 nan 8.150 nan 0.000 0.445 322 L N 0.132 121.333 121.223 -0.038 0.000 2.478 322 L HA -0.059 4.283 4.340 0.004 0.000 0.223 322 L C 2.050 178.941 176.870 0.036 0.000 1.140 322 L CA 0.796 55.642 54.840 0.010 0.000 0.842 322 L CB -0.047 42.094 42.059 0.136 0.000 0.953 322 L HN 0.438 nan 8.230 nan 0.000 0.452 323 V N -3.588 116.306 119.914 -0.032 0.000 3.649 323 V HA 0.460 4.582 4.120 0.004 0.000 0.275 323 V C 0.411 176.407 176.094 -0.163 0.000 1.281 323 V CA 0.580 62.848 62.300 -0.054 0.000 1.143 323 V CB -0.517 31.284 31.823 -0.036 0.000 0.892 323 V HN 0.133 nan 8.190 nan 0.000 0.441 324 L N 0.000 121.030 121.223 -0.322 0.000 2.949 324 L HA 0.000 4.343 4.340 0.004 0.000 0.249 324 L CA 0.000 nan 54.840 nan 0.000 0.813 324 L CB 0.000 nan 42.059 nan 0.000 0.961 324 L HN 0.000 nan 8.230 nan 0.000 0.502