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 1u7z_1_C DATA FIRST_RESID 181 DATA SEQUENCE SPVNDLKHLN IMITAGPTRE PLDPVRYISD HSSGKMGFAI AAAAARRGAN DATA SEQUENCE VTLVSGPVSL PTPPFVKRVD VMTALEMEAA VNASVQQQNI FIGCAAVADY DATA SEQUENCE RAATVAPEKI KKXXXXXXEL TIKMVKNPDI VAGVAALKDH RPYVVGFAAE DATA SEQUENCE TNNVEEYARQ KRIRKNLDLI CANDVSQPTQ GFNSDNNALH LFWQDGDKVL DATA SEQUENCE PLERKELLGQ LLLDEIVTRY DEKNR 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 181 S HA 0.000 nan 4.470 nan 0.000 0.327 181 S C 0.000 174.593 174.600 -0.011 0.000 1.055 181 S CA 0.000 58.193 58.200 -0.012 0.000 1.107 181 S CB 0.000 63.194 63.200 -0.010 0.000 0.593 182 P HA 0.174 nan 4.420 nan 0.000 0.222 182 P C 0.250 177.544 177.300 -0.010 0.000 1.147 182 P CA 0.779 63.875 63.100 -0.007 0.000 0.790 182 P CB 0.021 31.718 31.700 -0.005 0.000 0.780 183 V N 0.704 120.609 119.914 -0.015 0.000 2.850 183 V HA 0.175 4.295 4.120 0.000 0.000 0.315 183 V C 0.430 176.504 176.094 -0.033 0.000 1.064 183 V CA -1.019 61.268 62.300 -0.022 0.000 0.979 183 V CB 1.164 32.974 31.823 -0.020 0.000 1.039 183 V HN -0.017 nan 8.190 nan 0.000 0.452 184 N N 2.646 121.318 118.700 -0.047 0.000 2.434 184 N HA 0.028 4.768 4.740 0.000 0.000 0.268 184 N C -0.262 175.197 175.510 -0.085 0.000 1.256 184 N CA 0.035 53.043 53.050 -0.070 0.000 0.914 184 N CB 0.365 38.795 38.487 -0.095 0.000 1.088 184 N HN 0.816 nan 8.380 nan 0.000 0.478 185 D N 2.593 122.944 120.400 -0.081 0.000 2.469 185 D HA 0.015 4.655 4.640 0.000 0.000 0.215 185 D C 0.427 176.658 176.300 -0.114 0.000 1.154 185 D CA 0.148 54.097 54.000 -0.085 0.000 0.832 185 D CB 0.143 40.914 40.800 -0.048 0.000 1.008 185 D HN 0.363 nan 8.370 nan 0.000 0.506 186 L N 0.395 121.534 121.223 -0.139 0.000 3.218 186 L HA 0.320 4.660 4.340 0.000 0.000 0.279 186 L C 1.556 178.296 176.870 -0.216 0.000 1.287 186 L CA -0.353 54.399 54.840 -0.147 0.000 1.024 186 L CB 0.545 42.542 42.059 -0.103 0.000 1.409 186 L HN -0.218 nan 8.230 nan 0.000 0.580 187 K N -0.247 119.934 120.400 -0.365 0.000 2.147 187 K HA -0.117 4.203 4.320 0.000 0.000 0.205 187 K C 0.616 176.973 176.600 -0.405 0.000 1.049 187 K CA 1.348 57.376 56.287 -0.432 0.000 0.936 187 K CB -0.064 32.116 32.500 -0.534 0.000 0.722 187 K HN 0.570 nan 8.250 nan 0.000 0.446 188 H N -0.434 118.625 119.070 -0.019 0.000 2.568 188 H HA 0.180 4.736 4.556 0.000 0.000 0.302 188 H C -0.899 174.428 175.328 -0.002 0.000 1.065 188 H CA -0.579 55.465 56.048 -0.006 0.000 1.140 188 H CB 0.174 29.939 29.762 0.006 0.000 1.474 188 H HN -0.114 nan 8.280 nan 0.000 0.545 189 L N 1.512 122.733 121.223 -0.002 0.000 2.362 189 L HA 0.327 4.667 4.340 0.000 0.000 0.275 189 L C -0.653 176.197 176.870 -0.032 0.000 0.998 189 L CA -0.780 54.045 54.840 -0.025 0.000 0.820 189 L CB 1.573 43.576 42.059 -0.092 0.000 1.270 189 L HN 0.218 nan 8.230 nan 0.000 0.415 190 N N 4.350 123.040 118.700 -0.016 0.000 2.425 190 N HA 0.588 5.328 4.740 0.000 0.000 0.268 190 N C -1.014 174.483 175.510 -0.021 0.000 0.991 190 N CA -0.100 52.946 53.050 -0.006 0.000 0.931 190 N CB 1.434 39.935 38.487 0.024 0.000 1.130 190 N HN 0.401 nan 8.380 nan 0.000 0.493 191 I N 1.833 122.384 120.570 -0.030 0.000 2.466 191 I HA 0.390 4.560 4.170 0.000 0.000 0.289 191 I C -0.272 175.827 176.117 -0.029 0.000 1.026 191 I CA -0.621 60.655 61.300 -0.039 0.000 1.078 191 I CB 1.948 39.906 38.000 -0.071 0.000 1.249 191 I HN 0.248 nan 8.210 nan 0.000 0.429 192 M N 7.566 127.160 119.600 -0.010 0.000 2.364 192 M HA 0.665 5.145 4.480 0.000 0.000 0.334 192 M C -1.743 174.438 176.300 -0.199 0.000 1.107 192 M CA -0.265 55.019 55.300 -0.027 0.000 0.988 192 M CB 1.705 34.383 32.600 0.130 0.000 1.673 192 M HN 0.501 nan 8.290 nan 0.000 0.441 193 I N 3.370 123.810 120.570 -0.218 0.000 2.569 193 I HA 0.384 4.554 4.170 0.000 0.000 0.290 193 I C -0.365 175.604 176.117 -0.247 0.000 1.088 193 I CA -0.758 60.363 61.300 -0.299 0.000 1.047 193 I CB 2.699 40.578 38.000 -0.201 0.000 1.237 193 I HN 0.728 nan 8.210 nan 0.000 0.421 194 T N 2.516 116.901 114.554 -0.282 0.000 2.875 194 T HA 0.897 5.247 4.350 0.000 0.000 0.284 194 T C -0.372 174.272 174.700 -0.094 0.000 0.995 194 T CA -0.645 61.382 62.100 -0.121 0.000 1.060 194 T CB 1.986 70.831 68.868 -0.038 0.000 0.967 194 T HN 0.764 nan 8.240 nan 0.000 0.476 195 A N 1.249 124.062 122.820 -0.013 0.000 2.606 195 A HA 0.985 5.305 4.320 0.000 0.000 0.293 195 A C 0.329 177.971 177.584 0.096 0.000 1.082 195 A CA -0.215 51.854 52.037 0.053 0.000 0.685 195 A CB 1.084 20.201 19.000 0.195 0.000 1.284 195 A HN 2.358 nan 8.150 nan 0.000 0.408 196 G N 0.324 109.160 108.800 0.059 0.000 2.796 196 G HA2 0.104 4.064 3.960 0.000 0.000 0.571 196 G HA3 0.104 4.064 3.960 0.000 0.000 0.571 196 G C -3.061 171.839 174.900 0.000 0.000 1.370 196 G CA -0.152 44.962 45.100 0.023 0.000 0.856 196 G HN 1.000 nan 8.290 nan 0.000 0.538 197 P HA 0.591 nan 4.420 nan 0.000 0.284 197 P C -0.531 176.755 177.300 -0.023 0.000 1.287 197 P CA -0.196 62.889 63.100 -0.025 0.000 0.824 197 P CB 2.129 33.803 31.700 -0.043 0.000 1.180 198 T N -0.300 114.241 114.554 -0.021 0.000 2.887 198 T HA 0.486 4.836 4.350 0.000 0.000 0.288 198 T C -0.635 174.049 174.700 -0.027 0.000 1.021 198 T CA -0.698 61.389 62.100 -0.023 0.000 1.000 198 T CB 0.569 69.434 68.868 -0.006 0.000 1.034 198 T HN 0.258 nan 8.240 nan 0.000 0.467 199 R N 2.881 123.346 120.500 -0.058 0.000 2.437 199 R HA 0.430 4.770 4.340 0.000 0.000 0.310 199 R C -0.926 175.373 176.300 -0.001 0.000 0.955 199 R CA -0.873 55.190 56.100 -0.062 0.000 0.851 199 R CB 1.296 31.390 30.300 -0.342 0.000 1.161 199 R HN 0.500 nan 8.270 nan 0.000 0.446 200 E N 3.918 124.172 120.200 0.090 0.000 2.102 200 E HA 0.258 4.608 4.350 0.000 0.000 0.263 200 E C -2.457 174.214 176.600 0.119 0.000 0.894 200 E CA -2.494 53.955 56.400 0.081 0.000 0.746 200 E CB 1.493 31.238 29.700 0.075 0.000 1.129 200 E HN 0.261 nan 8.360 nan 0.000 0.416 201 P HA 0.043 nan 4.420 nan 0.000 0.266 201 P C 0.496 177.838 177.300 0.070 0.000 1.195 201 P CA 0.168 63.328 63.100 0.100 0.000 0.768 201 P CB 0.781 32.516 31.700 0.058 0.000 0.838 202 L N 1.083 122.342 121.223 0.061 0.000 2.500 202 L HA 0.211 4.551 4.340 0.000 0.000 0.219 202 L C 0.610 177.494 176.870 0.023 0.000 1.057 202 L CA 0.574 55.433 54.840 0.030 0.000 0.854 202 L CB -0.167 41.898 42.059 0.011 0.000 1.078 202 L HN 0.483 nan 8.230 nan 0.000 0.480 203 D N -3.243 117.175 120.400 0.030 0.000 2.970 203 D HA 0.201 4.841 4.640 0.000 0.000 0.344 203 D C -2.441 173.878 176.300 0.032 0.000 1.365 203 D CA -1.042 52.972 54.000 0.023 0.000 0.910 203 D CB 0.384 41.192 40.800 0.013 0.000 1.445 203 D HN -0.387 nan 8.370 nan 0.000 0.532 204 P HA 0.043 nan 4.420 nan 0.000 0.229 204 P C 1.306 178.629 177.300 0.039 0.000 1.160 204 P CA 0.984 64.101 63.100 0.028 0.000 0.777 204 P CB 0.250 31.961 31.700 0.018 0.000 0.814 205 V N -3.152 116.785 119.914 0.038 0.000 3.431 205 V HA 0.253 4.373 4.120 0.000 0.000 0.253 205 V C 0.719 176.851 176.094 0.063 0.000 1.184 205 V CA 0.141 62.468 62.300 0.044 0.000 1.104 205 V CB -0.560 31.276 31.823 0.022 0.000 0.799 205 V HN -0.019 nan 8.190 nan 0.000 0.462 206 R N 0.406 120.940 120.500 0.057 0.000 2.867 206 R HA 0.758 5.098 4.340 0.000 0.000 0.268 206 R C -1.275 175.081 176.300 0.094 0.000 1.014 206 R CA -0.608 55.506 56.100 0.024 0.000 0.946 206 R CB 1.524 31.781 30.300 -0.071 0.000 1.208 206 R HN 0.409 nan 8.270 nan 0.000 0.477 207 Y N -1.139 119.148 120.300 -0.021 0.000 2.625 207 Y HA 0.641 5.191 4.550 -0.000 0.000 0.338 207 Y C -1.306 174.575 175.900 -0.032 0.000 1.123 207 Y CA -1.516 56.570 58.100 -0.023 0.000 1.046 207 Y CB 1.403 39.849 38.460 -0.023 0.000 1.299 207 Y HN 0.667 nan 8.280 nan 0.000 0.464 208 I N 2.046 122.673 120.570 0.095 0.000 2.525 208 I HA 0.730 4.900 4.170 0.000 0.000 0.301 208 I C -0.728 175.475 176.117 0.145 0.000 0.992 208 I CA -0.358 60.948 61.300 0.010 0.000 1.162 208 I CB 1.664 39.673 38.000 0.014 0.000 1.332 208 I HN 0.797 nan 8.210 nan 0.000 0.458 209 S N 4.321 120.043 115.700 0.037 0.000 2.547 209 S HA 0.374 4.844 4.470 0.000 0.000 0.270 209 S C -1.548 172.977 174.600 -0.125 0.000 1.150 209 S CA -0.746 57.477 58.200 0.039 0.000 0.850 209 S CB 1.440 64.757 63.200 0.195 0.000 1.118 209 S HN 0.645 nan 8.310 nan 0.000 0.461 210 D N 1.895 122.224 120.400 -0.119 0.000 2.312 210 D HA 0.336 4.976 4.640 0.000 0.000 0.248 210 D C -0.252 175.864 176.300 -0.305 0.000 1.086 210 D CA 0.078 53.959 54.000 -0.198 0.000 0.948 210 D CB 0.375 41.125 40.800 -0.083 0.000 1.162 210 D HN 0.475 nan 8.370 nan 0.000 0.446 211 H N 0.338 119.165 119.070 -0.405 0.000 2.722 211 H HA 0.401 4.957 4.556 -0.000 0.000 0.328 211 H C -0.156 174.871 175.328 -0.502 0.000 1.067 211 H CA 0.257 55.921 56.048 -0.640 0.000 1.447 211 H CB 0.961 29.829 29.762 -1.490 0.000 1.469 211 H HN 0.111 nan 8.280 nan 0.000 0.544 212 S N 1.289 116.913 115.700 -0.126 0.000 2.605 212 S HA 0.030 4.500 4.470 0.000 0.000 0.324 212 S C 0.688 175.275 174.600 -0.022 0.000 0.978 212 S CA -0.150 58.040 58.200 -0.017 0.000 0.864 212 S CB 0.249 63.445 63.200 -0.007 0.000 1.095 212 S HN 0.683 nan 8.310 nan 0.000 0.460 213 S N 3.134 118.830 115.700 -0.006 0.000 2.478 213 S HA 0.398 4.868 4.470 0.000 0.000 0.222 213 S C 1.658 176.171 174.600 -0.145 0.000 1.008 213 S CA 1.016 59.178 58.200 -0.062 0.000 0.928 213 S CB -0.065 63.108 63.200 -0.045 0.000 0.781 213 S HN 2.399 nan 8.310 nan 0.000 0.518 214 G N 1.456 110.195 108.800 -0.101 0.000 2.195 214 G HA2 -0.296 3.664 3.960 0.000 0.000 0.246 214 G HA3 -0.296 3.664 3.960 0.000 0.000 0.246 214 G C 0.847 175.680 174.900 -0.111 0.000 0.984 214 G CA 0.436 45.460 45.100 -0.127 0.000 0.633 214 G HN 0.490 nan 8.290 nan 0.000 0.525 215 K N -0.796 119.538 120.400 -0.111 0.000 2.044 215 K HA -0.079 4.241 4.320 0.000 0.000 0.210 215 K C 2.531 179.157 176.600 0.044 0.000 1.049 215 K CA 2.047 58.307 56.287 -0.044 0.000 0.927 215 K CB -0.227 32.256 32.500 -0.029 0.000 0.713 215 K HN 0.436 nan 8.250 nan 0.000 0.443 216 M N 0.339 119.955 119.600 0.027 0.000 2.065 216 M HA -0.108 4.372 4.480 0.000 0.000 0.259 216 M C 1.958 178.273 176.300 0.026 0.000 1.069 216 M CA 2.157 57.471 55.300 0.023 0.000 1.110 216 M CB -0.828 31.752 32.600 -0.034 0.000 1.328 216 M HN 0.185 nan 8.290 nan 0.000 0.405 217 G N -1.041 107.765 108.800 0.009 0.000 2.418 217 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 217 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 217 G C 1.284 176.261 174.900 0.128 0.000 1.158 217 G CA 0.877 45.992 45.100 0.025 0.000 0.771 217 G HN 0.472 nan 8.290 nan 0.000 0.545 218 F N 1.850 121.767 119.950 -0.056 0.000 2.171 218 F HA 0.052 4.579 4.527 -0.000 0.000 0.300 218 F C 3.014 178.800 175.800 -0.023 0.000 1.090 218 F CA 0.550 58.528 58.000 -0.037 0.000 1.293 218 F CB -0.673 38.308 39.000 -0.032 0.000 1.013 218 F HN 0.248 nan 8.300 nan 0.000 0.486 219 A N 0.032 122.953 122.820 0.169 0.000 1.972 219 A HA -0.142 4.178 4.320 0.000 0.000 0.219 219 A C 2.284 179.904 177.584 0.061 0.000 1.169 219 A CA 1.563 53.657 52.037 0.096 0.000 0.635 219 A CB -1.021 18.027 19.000 0.081 0.000 0.810 219 A HN 0.398 nan 8.150 nan 0.000 0.446 220 I N -0.581 120.021 120.570 0.054 0.000 2.286 220 I HA -0.197 3.973 4.170 0.000 0.000 0.245 220 I C 2.934 179.048 176.117 -0.005 0.000 1.104 220 I CA 0.877 62.199 61.300 0.035 0.000 1.397 220 I CB -0.293 37.737 38.000 0.049 0.000 1.072 220 I HN 0.338 nan 8.210 nan 0.000 0.417 221 A N 0.851 123.646 122.820 -0.042 0.000 1.902 221 A HA -0.148 4.172 4.320 0.000 0.000 0.217 221 A C 2.543 180.098 177.584 -0.048 0.000 1.181 221 A CA 1.821 53.805 52.037 -0.089 0.000 0.623 221 A CB -0.823 18.051 19.000 -0.209 0.000 0.818 221 A HN 0.411 nan 8.150 nan 0.000 0.443 222 A N -0.134 122.674 122.820 -0.020 0.000 1.902 222 A HA 0.159 4.479 4.320 0.000 0.000 0.217 222 A C 2.505 180.100 177.584 0.019 0.000 1.181 222 A CA 2.108 54.149 52.037 0.007 0.000 0.623 222 A CB -1.010 18.008 19.000 0.029 0.000 0.818 222 A HN 1.038 nan 8.150 nan 0.000 0.443 223 A N -0.074 122.756 122.820 0.016 0.000 1.877 223 A HA 0.144 4.464 4.320 0.000 0.000 0.216 223 A C 2.536 180.123 177.584 0.005 0.000 1.186 223 A CA 2.225 54.271 52.037 0.015 0.000 0.620 223 A CB -1.108 17.901 19.000 0.016 0.000 0.822 223 A HN 1.064 nan 8.150 nan 0.000 0.443 224 A N -0.138 122.678 122.820 -0.008 0.000 1.877 224 A HA 0.130 4.450 4.320 0.000 0.000 0.216 224 A C 2.538 180.116 177.584 -0.010 0.000 1.186 224 A CA 2.317 54.341 52.037 -0.022 0.000 0.620 224 A CB -1.129 17.849 19.000 -0.038 0.000 0.822 224 A HN 1.117 nan 8.150 nan 0.000 0.443 225 A N -0.652 122.178 122.820 0.017 0.000 1.933 225 A HA -0.169 4.151 4.320 0.000 0.000 0.218 225 A C 2.236 179.886 177.584 0.109 0.000 1.175 225 A CA 1.708 53.789 52.037 0.074 0.000 0.628 225 A CB -0.480 18.591 19.000 0.119 0.000 0.814 225 A HN 0.522 nan 8.150 nan 0.000 0.444 226 R N -0.604 119.949 120.500 0.089 0.000 2.193 226 R HA -0.030 4.310 4.340 0.000 0.000 0.229 226 R C 1.474 177.794 176.300 0.033 0.000 1.110 226 R CA 1.151 57.304 56.100 0.088 0.000 0.988 226 R CB -0.078 30.258 30.300 0.059 0.000 0.871 226 R HN 0.486 nan 8.270 nan 0.000 0.458 227 R N -1.501 118.999 120.500 -0.000 0.000 2.393 227 R HA 0.171 4.511 4.340 0.000 0.000 0.244 227 R C 0.653 176.912 176.300 -0.069 0.000 0.920 227 R CA 0.506 56.586 56.100 -0.033 0.000 1.076 227 R CB 1.118 31.396 30.300 -0.037 0.000 1.119 227 R HN 0.366 nan 8.270 nan 0.000 0.524 228 G N 0.427 109.183 108.800 -0.073 0.000 2.175 228 G HA2 -0.292 3.668 3.960 0.000 0.000 0.244 228 G HA3 -0.292 3.668 3.960 0.000 0.000 0.244 228 G C 0.280 175.106 174.900 -0.122 0.000 0.982 228 G CA -0.054 44.971 45.100 -0.125 0.000 0.641 228 G HN 0.488 nan 8.290 nan 0.000 0.527 229 A N -0.195 122.572 122.820 -0.088 0.000 2.313 229 A HA 0.605 4.925 4.320 0.000 0.000 0.261 229 A C 0.539 178.090 177.584 -0.055 0.000 1.090 229 A CA 0.379 52.368 52.037 -0.080 0.000 0.807 229 A CB 0.261 19.216 19.000 -0.075 0.000 1.055 229 A HN 0.746 nan 8.150 nan 0.000 0.492 230 N N 1.092 119.765 118.700 -0.044 0.000 2.437 230 N HA 0.372 5.112 4.740 0.000 0.000 0.243 230 N C -1.265 174.232 175.510 -0.021 0.000 1.041 230 N CA -0.357 52.679 53.050 -0.024 0.000 0.940 230 N CB 0.460 38.939 38.487 -0.014 0.000 1.133 230 N HN 0.291 nan 8.380 nan 0.000 0.506 231 V N 3.121 123.024 119.914 -0.018 0.000 2.398 231 V HA 0.277 4.397 4.120 0.000 0.000 0.286 231 V C 0.193 176.263 176.094 -0.040 0.000 1.026 231 V CA -0.467 61.812 62.300 -0.035 0.000 0.868 231 V CB 1.486 33.282 31.823 -0.045 0.000 0.982 231 V HN 0.570 nan 8.190 nan 0.000 0.443 232 T N 6.455 120.983 114.554 -0.043 0.000 2.772 232 T HA 0.498 4.848 4.350 0.000 0.000 0.288 232 T C -0.617 174.037 174.700 -0.077 0.000 0.994 232 T CA -0.200 61.875 62.100 -0.042 0.000 0.951 232 T CB 0.994 69.858 68.868 -0.007 0.000 0.933 232 T HN 0.412 nan 8.240 nan 0.000 0.447 233 L N 6.140 127.293 121.223 -0.117 0.000 2.276 233 L HA 0.586 4.926 4.340 0.000 0.000 0.286 233 L C -0.785 176.011 176.870 -0.123 0.000 1.024 233 L CA -0.486 54.246 54.840 -0.179 0.000 0.826 233 L CB 0.867 42.727 42.059 -0.332 0.000 1.211 233 L HN 0.377 nan 8.230 nan 0.000 0.422 234 V N 4.472 124.341 119.914 -0.074 0.000 2.348 234 V HA 0.457 4.577 4.120 0.000 0.000 0.270 234 V C 0.348 176.438 176.094 -0.006 0.000 1.037 234 V CA -0.180 62.109 62.300 -0.018 0.000 0.872 234 V CB 0.872 32.713 31.823 0.030 0.000 1.002 234 V HN 0.852 nan 8.190 nan 0.000 0.464 235 S N 3.932 119.645 115.700 0.022 0.000 2.473 235 S HA 0.746 5.216 4.470 0.000 0.000 0.307 235 S C 0.452 175.096 174.600 0.074 0.000 1.094 235 S CA -0.096 58.160 58.200 0.093 0.000 1.070 235 S CB 1.378 64.707 63.200 0.214 0.000 1.019 235 S HN 0.934 nan 8.310 nan 0.000 0.480 236 G N 3.434 112.271 108.800 0.061 0.000 2.553 236 G HA2 0.410 4.370 3.960 0.000 0.000 0.278 236 G HA3 0.410 4.370 3.960 0.000 0.000 0.278 236 G C -2.653 172.254 174.900 0.011 0.000 1.349 236 G CA -1.238 43.874 45.100 0.019 0.000 1.037 236 G HN 0.591 nan 8.290 nan 0.000 0.508 237 P HA 0.228 nan 4.420 nan 0.000 0.275 237 P C -0.240 177.025 177.300 -0.058 0.000 1.276 237 P CA 0.148 63.219 63.100 -0.049 0.000 0.782 237 P CB 0.823 32.468 31.700 -0.093 0.000 0.851 238 V N 0.662 120.538 119.914 -0.063 0.000 3.167 238 V HA 0.624 4.744 4.120 0.000 0.000 0.310 238 V C -0.035 175.985 176.094 -0.124 0.000 1.207 238 V CA -0.951 61.272 62.300 -0.128 0.000 1.059 238 V CB 1.966 33.631 31.823 -0.264 0.000 1.079 238 V HN 0.242 nan 8.190 nan 0.000 0.446 239 S N 2.132 117.741 115.700 -0.152 0.000 2.497 239 S HA 0.689 5.159 4.470 0.000 0.000 0.193 239 S C -0.538 173.968 174.600 -0.156 0.000 1.360 239 S CA -0.315 57.817 58.200 -0.114 0.000 1.204 239 S CB -0.852 62.299 63.200 -0.081 0.000 1.171 239 S HN 0.544 nan 8.310 nan 0.000 0.502 240 L N 2.710 123.813 121.223 -0.200 0.000 2.422 240 L HA 0.562 4.902 4.340 0.000 0.000 0.264 240 L C -2.325 174.531 176.870 -0.024 0.000 0.984 240 L CA -2.247 52.460 54.840 -0.222 0.000 0.819 240 L CB 2.319 43.994 42.059 -0.639 0.000 1.330 240 L HN 0.170 nan 8.230 nan 0.000 0.410 241 P HA 0.095 nan 4.420 nan 0.000 0.271 241 P C -0.491 176.925 177.300 0.194 0.000 1.216 241 P CA -0.202 62.947 63.100 0.081 0.000 0.776 241 P CB 0.754 32.474 31.700 0.034 0.000 0.881 242 T N 4.957 119.597 114.554 0.143 0.000 2.870 242 T HA 0.230 4.580 4.350 0.000 0.000 0.300 242 T C -1.960 172.749 174.700 0.015 0.000 0.989 242 T CA -0.434 61.721 62.100 0.091 0.000 1.139 242 T CB -0.393 68.487 68.868 0.020 0.000 0.920 242 T HN 0.372 nan 8.240 nan 0.000 0.537 243 P HA 0.229 nan 4.420 nan 0.000 0.274 243 P C -2.402 174.819 177.300 -0.132 0.000 1.231 243 P CA -1.509 61.558 63.100 -0.054 0.000 0.790 243 P CB -0.271 31.404 31.700 -0.041 0.000 0.951 244 P HA -0.086 nan 4.420 nan 0.000 0.262 244 P C -0.184 176.825 177.300 -0.485 0.000 1.182 244 P CA 0.553 63.324 63.100 -0.548 0.000 0.761 244 P CB -0.121 31.136 31.700 -0.739 0.000 0.795 245 F N -0.913 119.022 119.950 -0.025 0.000 2.748 245 F HA -0.217 4.310 4.527 0.000 0.000 0.370 245 F C 0.615 176.389 175.800 -0.044 0.000 0.620 245 F CA 0.092 58.074 58.000 -0.031 0.000 1.233 245 F CB -2.334 36.648 39.000 -0.030 0.000 1.708 245 F HN 0.071 nan 8.300 nan 0.000 0.298 246 V N 1.384 121.324 119.914 0.044 0.000 2.546 246 V HA 0.204 4.324 4.120 0.000 0.000 0.284 246 V C 0.673 176.751 176.094 -0.026 0.000 1.050 246 V CA -0.908 61.384 62.300 -0.013 0.000 0.981 246 V CB 1.760 33.525 31.823 -0.096 0.000 0.990 246 V HN 0.185 nan 8.190 nan 0.000 0.474 247 K N 5.466 125.849 120.400 -0.028 0.000 2.267 247 K HA 0.377 4.697 4.320 0.000 0.000 0.282 247 K C -0.081 176.486 176.600 -0.054 0.000 1.078 247 K CA -0.509 55.763 56.287 -0.025 0.000 0.903 247 K CB 0.475 32.968 32.500 -0.011 0.000 1.111 247 K HN 0.685 nan 8.250 nan 0.000 0.475 248 R N 3.466 123.934 120.500 -0.053 0.000 2.312 248 R HA 0.328 4.668 4.340 0.000 0.000 0.311 248 R C -1.359 174.923 176.300 -0.029 0.000 1.004 248 R CA -0.603 55.459 56.100 -0.064 0.000 0.902 248 R CB 1.291 31.554 30.300 -0.061 0.000 1.073 248 R HN 0.354 nan 8.270 nan 0.000 0.457 249 V N 4.830 124.728 119.914 -0.026 0.000 2.376 249 V HA 0.210 4.330 4.120 0.000 0.000 0.287 249 V C -0.744 175.353 176.094 0.004 0.000 1.015 249 V CA -0.931 61.366 62.300 -0.006 0.000 0.834 249 V CB 1.512 33.334 31.823 -0.001 0.000 1.001 249 V HN 0.814 nan 8.190 nan 0.000 0.428 250 D N 3.644 124.051 120.400 0.011 0.000 2.302 250 D HA 0.605 5.245 4.640 0.000 0.000 0.248 250 D C 0.038 176.344 176.300 0.010 0.000 1.094 250 D CA 0.186 54.197 54.000 0.018 0.000 0.897 250 D CB 2.374 43.185 40.800 0.018 0.000 1.200 250 D HN 0.511 nan 8.370 nan 0.000 0.429 251 V N -1.572 118.347 119.914 0.009 0.000 3.206 251 V HA 0.472 4.592 4.120 0.000 0.000 0.305 251 V C -0.022 176.064 176.094 -0.014 0.000 1.257 251 V CA -0.840 61.460 62.300 -0.000 0.000 1.057 251 V CB 2.404 34.231 31.823 0.008 0.000 1.075 251 V HN 0.348 nan 8.190 nan 0.000 0.443 252 M N 0.790 120.375 119.600 -0.025 0.000 2.724 252 M HA 0.251 4.731 4.480 0.000 0.000 0.231 252 M C 0.913 177.187 176.300 -0.043 0.000 1.568 252 M CA 1.314 56.584 55.300 -0.049 0.000 1.153 252 M CB 0.292 32.853 32.600 -0.065 0.000 1.345 252 M HN 1.022 nan 8.290 nan 0.000 0.555 253 T N -1.457 113.082 114.554 -0.025 0.000 2.943 253 T HA 0.717 5.067 4.350 0.000 0.000 0.284 253 T C 1.168 175.867 174.700 -0.002 0.000 1.015 253 T CA -0.104 61.988 62.100 -0.013 0.000 1.042 253 T CB 2.267 71.130 68.868 -0.007 0.000 1.055 253 T HN 0.173 nan 8.240 nan 0.000 0.500 254 A N 1.212 124.033 122.820 0.002 0.000 1.873 254 A HA 0.001 4.321 4.320 0.000 0.000 0.218 254 A C 2.309 179.897 177.584 0.007 0.000 1.193 254 A CA 1.614 53.654 52.037 0.006 0.000 0.629 254 A CB -1.264 17.737 19.000 0.000 0.000 0.826 254 A HN 0.868 nan 8.150 nan 0.000 0.447 255 L N -0.796 120.429 121.223 0.004 0.000 2.042 255 L HA -0.250 4.090 4.340 0.000 0.000 0.210 255 L C 2.644 179.517 176.870 0.004 0.000 1.076 255 L CA 1.891 56.733 54.840 0.003 0.000 0.749 255 L CB -0.677 41.383 42.059 0.003 0.000 0.893 255 L HN 0.508 nan 8.230 nan 0.000 0.432 256 E N -0.402 119.800 120.200 0.004 0.000 2.106 256 E HA -0.263 4.087 4.350 0.000 0.000 0.192 256 E C 2.187 178.794 176.600 0.012 0.000 0.984 256 E CA 1.232 57.635 56.400 0.005 0.000 0.806 256 E CB -0.136 29.564 29.700 -0.000 0.000 0.750 256 E HN 0.443 nan 8.360 nan 0.000 0.458 257 M N 1.046 120.656 119.600 0.017 0.000 2.086 257 M HA -0.224 4.256 4.480 0.000 0.000 0.261 257 M C 2.338 178.661 176.300 0.039 0.000 1.067 257 M CA 1.608 56.927 55.300 0.032 0.000 1.116 257 M CB 0.028 32.651 32.600 0.038 0.000 1.348 257 M HN 0.001 nan 8.290 nan 0.000 0.407 258 E N -0.058 120.158 120.200 0.025 0.000 2.118 258 E HA -0.222 4.128 4.350 0.000 0.000 0.195 258 E C 1.731 178.335 176.600 0.008 0.000 0.992 258 E CA 1.384 57.793 56.400 0.014 0.000 0.804 258 E CB -0.088 29.612 29.700 0.000 0.000 0.741 258 E HN 0.635 nan 8.360 nan 0.000 0.458 259 A N 1.253 124.078 122.820 0.008 0.000 1.873 259 A HA -0.046 4.274 4.320 0.000 0.000 0.215 259 A C 2.433 180.024 177.584 0.011 0.000 1.186 259 A CA 1.736 53.776 52.037 0.005 0.000 0.616 259 A CB -0.824 18.178 19.000 0.004 0.000 0.823 259 A HN 0.414 nan 8.150 nan 0.000 0.442 260 A N -0.623 122.209 122.820 0.020 0.000 1.972 260 A HA 0.014 4.334 4.320 0.000 0.000 0.219 260 A C 2.217 179.827 177.584 0.042 0.000 1.169 260 A CA 1.770 53.823 52.037 0.026 0.000 0.635 260 A CB -0.832 18.185 19.000 0.028 0.000 0.810 260 A HN 0.365 nan 8.150 nan 0.000 0.446 261 V N 0.641 120.589 119.914 0.057 0.000 2.307 261 V HA -0.291 3.829 4.120 0.000 0.000 0.245 261 V C 2.140 178.251 176.094 0.027 0.000 1.045 261 V CA 2.308 64.658 62.300 0.084 0.000 1.024 261 V CB -1.053 30.823 31.823 0.088 0.000 0.651 261 V HN 0.665 nan 8.190 nan 0.000 0.449 262 N N 0.311 119.009 118.700 -0.004 0.000 2.244 262 N HA -0.110 4.630 4.740 0.000 0.000 0.183 262 N C 1.873 177.379 175.510 -0.007 0.000 1.016 262 N CA 1.001 54.040 53.050 -0.019 0.000 0.866 262 N CB -0.281 38.192 38.487 -0.024 0.000 0.980 262 N HN 0.477 nan 8.380 nan 0.000 0.430 263 A N 0.620 123.441 122.820 0.002 0.000 2.084 263 A HA -0.153 4.167 4.320 0.000 0.000 0.221 263 A C 1.933 179.517 177.584 0.001 0.000 1.161 263 A CA 1.993 54.031 52.037 0.000 0.000 0.653 263 A CB -0.191 18.811 19.000 0.005 0.000 0.802 263 A HN 0.434 nan 8.150 nan 0.000 0.457 264 S N -3.488 112.218 115.700 0.011 0.000 2.800 264 S HA 0.086 4.556 4.470 0.000 0.000 0.266 264 S C 1.082 175.700 174.600 0.029 0.000 1.029 264 S CA 0.580 58.788 58.200 0.013 0.000 1.302 264 S CB -0.484 62.727 63.200 0.018 0.000 1.212 264 S HN 0.498 nan 8.310 nan 0.000 0.683 265 V N 2.525 122.461 119.914 0.038 0.000 2.546 265 V HA -0.218 3.902 4.120 0.000 0.000 0.254 265 V C 2.040 178.163 176.094 0.049 0.000 1.076 265 V CA 2.434 64.769 62.300 0.059 0.000 1.087 265 V CB -0.686 31.130 31.823 -0.013 0.000 0.674 265 V HN 0.679 nan 8.190 nan 0.000 0.470 266 Q N -1.017 118.792 119.800 0.015 0.000 2.515 266 Q HA -0.112 4.228 4.340 0.000 0.000 0.212 266 Q C 1.715 177.714 176.000 -0.002 0.000 0.970 266 Q CA 0.826 56.638 55.803 0.016 0.000 0.941 266 Q CB 0.061 28.770 28.738 -0.048 0.000 0.998 266 Q HN 0.725 nan 8.270 nan 0.000 0.518 267 Q N -0.579 119.228 119.800 0.012 0.000 2.247 267 Q HA 0.069 4.409 4.340 0.000 0.000 0.211 267 Q C -0.293 175.744 176.000 0.062 0.000 0.861 267 Q CA -0.030 55.784 55.803 0.019 0.000 0.949 267 Q CB 0.849 29.585 28.738 -0.003 0.000 1.115 267 Q HN 0.155 nan 8.270 nan 0.000 0.507 268 Q N -0.067 119.784 119.800 0.086 0.000 2.214 268 Q HA 0.244 4.584 4.340 0.000 0.000 0.251 268 Q C 0.305 176.378 176.000 0.121 0.000 0.936 268 Q CA -0.127 55.734 55.803 0.096 0.000 0.894 268 Q CB 0.875 29.689 28.738 0.127 0.000 1.252 268 Q HN 0.135 nan 8.270 nan 0.000 0.448 269 N N 0.354 119.105 118.700 0.086 0.000 2.402 269 N HA 0.172 4.912 4.740 0.000 0.000 0.174 269 N C 0.044 175.610 175.510 0.093 0.000 1.027 269 N CA 0.623 53.738 53.050 0.108 0.000 0.891 269 N CB 0.998 39.493 38.487 0.014 0.000 1.016 269 N HN 0.458 nan 8.380 nan 0.000 0.439 270 I N 0.201 120.793 120.570 0.036 0.000 2.619 270 I HA 0.276 4.446 4.170 0.000 0.000 0.292 270 I C -1.519 174.700 176.117 0.169 0.000 1.100 270 I CA -0.862 60.493 61.300 0.092 0.000 1.043 270 I CB 2.651 40.593 38.000 -0.098 0.000 1.239 270 I HN -0.202 nan 8.210 nan 0.000 0.420 271 F N 7.425 127.424 119.950 0.081 0.000 2.520 271 F HA 0.728 5.255 4.527 0.000 0.000 0.322 271 F C -1.249 174.601 175.800 0.084 0.000 1.103 271 F CA -0.566 57.471 58.000 0.062 0.000 0.926 271 F CB 1.258 40.291 39.000 0.055 0.000 1.154 271 F HN 0.181 nan 8.300 nan 0.000 0.453 272 I N 5.436 125.615 120.570 -0.652 0.000 2.439 272 I HA 0.337 4.507 4.170 0.000 0.000 0.283 272 I C 0.092 175.862 176.117 -0.579 0.000 1.023 272 I CA -0.841 60.255 61.300 -0.340 0.000 1.100 272 I CB 1.802 39.746 38.000 -0.092 0.000 1.238 272 I HN 0.854 nan 8.210 nan 0.000 0.445 273 G N 3.864 112.517 108.800 -0.244 0.000 2.663 273 G HA2 0.225 4.185 3.960 0.000 0.000 0.320 273 G HA3 0.225 4.185 3.960 0.000 0.000 0.320 273 G C 0.365 175.301 174.900 0.060 0.000 0.937 273 G CA -0.247 44.816 45.100 -0.062 0.000 1.332 273 G HN 0.830 nan 8.290 nan 0.000 0.461 274 C N 2.862 122.072 119.300 -0.152 0.000 2.912 274 C HA 0.608 5.068 4.460 0.000 0.000 0.274 274 C C 1.828 176.663 174.990 -0.258 0.000 1.248 274 C CA 0.397 59.138 59.018 -0.462 0.000 1.694 274 C CB -1.222 26.130 27.740 -0.646 0.000 2.024 274 C HN 0.792 nan 8.230 nan 0.000 0.605 275 A N 1.039 123.799 122.820 -0.100 0.000 2.498 275 A HA 0.505 4.825 4.320 0.000 0.000 0.239 275 A C 0.623 178.206 177.584 -0.002 0.000 1.068 275 A CA 0.684 52.700 52.037 -0.034 0.000 0.766 275 A CB 0.115 19.119 19.000 0.007 0.000 1.003 275 A HN 1.014 nan 8.150 nan 0.000 0.497 276 A N 3.282 126.103 122.820 0.002 0.000 3.004 276 A HA 0.484 4.804 4.320 0.000 0.000 0.286 276 A C 0.148 177.740 177.584 0.012 0.000 1.632 276 A CA -0.387 51.662 52.037 0.021 0.000 1.339 276 A CB -0.865 18.145 19.000 0.016 0.000 1.136 276 A HN 0.872 nan 8.150 nan 0.000 0.577 277 V N 2.098 122.024 119.914 0.021 0.000 2.450 277 V HA 0.241 4.361 4.120 0.000 0.000 0.281 277 V C 1.208 177.300 176.094 -0.003 0.000 1.019 277 V CA 0.045 62.353 62.300 0.013 0.000 1.062 277 V CB -0.069 31.769 31.823 0.024 0.000 0.979 277 V HN 0.862 nan 8.190 nan 0.000 0.477 278 A N 4.061 126.878 122.820 -0.005 0.000 2.546 278 A HA 0.074 4.394 4.320 0.000 0.000 0.243 278 A C 1.158 178.711 177.584 -0.052 0.000 1.063 278 A CA -0.202 51.833 52.037 -0.005 0.000 0.757 278 A CB -0.090 18.923 19.000 0.022 0.000 0.991 278 A HN 0.888 nan 8.150 nan 0.000 0.503 279 D N 0.419 120.758 120.400 -0.101 0.000 2.219 279 D HA 0.007 4.647 4.640 0.000 0.000 0.205 279 D C -0.257 175.700 176.300 -0.571 0.000 0.970 279 D CA 1.782 55.577 54.000 -0.343 0.000 0.851 279 D CB -0.036 40.514 40.800 -0.418 0.000 0.943 279 D HN 0.660 nan 8.370 nan 0.000 0.488 280 Y N -0.788 119.513 120.300 0.002 0.000 2.545 280 Y HA 0.419 4.969 4.550 -0.000 0.000 0.348 280 Y C 0.633 176.536 175.900 0.005 0.000 1.002 280 Y CA -1.278 56.823 58.100 0.002 0.000 1.039 280 Y CB 1.601 40.059 38.460 -0.003 0.000 1.271 280 Y HN -0.302 nan 8.280 nan 0.000 0.467 281 R N 0.775 121.382 120.500 0.178 0.000 2.960 281 R HA 0.971 5.311 4.340 0.000 0.000 0.249 281 R C -1.096 175.261 176.300 0.095 0.000 1.192 281 R CA -1.341 54.822 56.100 0.105 0.000 1.035 281 R CB 1.095 31.434 30.300 0.065 0.000 1.234 281 R HN 0.658 nan 8.270 nan 0.000 0.493 282 A N 0.230 123.087 122.820 0.061 0.000 2.388 282 A HA 0.476 4.796 4.320 0.000 0.000 0.257 282 A C 1.175 178.781 177.584 0.036 0.000 1.095 282 A CA 0.032 52.093 52.037 0.040 0.000 0.791 282 A CB 0.523 19.540 19.000 0.029 0.000 1.029 282 A HN 0.927 nan 8.150 nan 0.000 0.489 283 A N 1.973 124.808 122.820 0.025 0.000 1.940 283 A HA 0.169 4.489 4.320 0.000 0.000 0.219 283 A C 1.059 178.653 177.584 0.018 0.000 1.176 283 A CA 2.042 54.092 52.037 0.022 0.000 0.631 283 A CB -0.282 18.724 19.000 0.011 0.000 0.814 283 A HN 0.840 nan 8.150 nan 0.000 0.446 284 T N -0.559 114.004 114.554 0.014 0.000 3.109 284 T HA 0.442 4.792 4.350 0.000 0.000 0.311 284 T C -0.918 173.790 174.700 0.013 0.000 1.011 284 T CA -0.518 61.589 62.100 0.012 0.000 1.026 284 T CB 1.760 70.633 68.868 0.007 0.000 1.047 284 T HN -0.015 nan 8.240 nan 0.000 0.448 285 V N 3.062 122.985 119.914 0.015 0.000 2.427 285 V HA 0.538 4.658 4.120 0.000 0.000 0.268 285 V C 0.901 177.002 176.094 0.012 0.000 1.046 285 V CA -0.733 61.577 62.300 0.016 0.000 0.970 285 V CB 0.518 32.352 31.823 0.018 0.000 1.001 285 V HN 1.085 nan 8.190 nan 0.000 0.476 286 A N 8.582 131.409 122.820 0.011 0.000 2.450 286 A HA 0.442 4.762 4.320 0.000 0.000 0.255 286 A C -0.742 176.848 177.584 0.009 0.000 1.096 286 A CA -1.023 51.019 52.037 0.008 0.000 0.778 286 A CB 0.155 19.159 19.000 0.006 0.000 1.031 286 A HN 0.727 nan 8.150 nan 0.000 0.494 287 P HA 0.042 nan 4.420 nan 0.000 0.241 287 P C -0.040 177.264 177.300 0.007 0.000 1.191 287 P CA 0.897 64.002 63.100 0.007 0.000 0.771 287 P CB 0.383 32.087 31.700 0.005 0.000 0.929 288 E N -0.889 119.315 120.200 0.006 0.000 2.390 288 E HA 0.277 4.627 4.350 0.000 0.000 0.277 288 E C -0.775 175.828 176.600 0.005 0.000 0.939 288 E CA -1.050 55.354 56.400 0.006 0.000 0.769 288 E CB 2.126 31.828 29.700 0.004 0.000 1.251 288 E HN -0.197 nan 8.360 nan 0.000 0.450 289 K N 1.574 121.977 120.400 0.005 0.000 2.494 289 K HA 0.055 4.375 4.320 0.000 0.000 0.273 289 K C -0.677 175.923 176.600 0.000 0.000 0.970 289 K CA 0.346 56.635 56.287 0.003 0.000 0.963 289 K CB 0.346 32.848 32.500 0.003 0.000 0.913 289 K HN 0.354 nan 8.250 nan 0.000 0.502 290 I N 3.889 124.458 120.570 -0.002 0.000 2.377 290 I HA 0.274 4.444 4.170 0.000 0.000 0.293 290 I C -0.391 175.722 176.117 -0.007 0.000 0.987 290 I CA -0.599 60.698 61.300 -0.005 0.000 1.185 290 I CB 1.594 39.590 38.000 -0.007 0.000 1.341 290 I HN 0.513 nan 8.210 nan 0.000 0.455 291 K N 4.955 125.351 120.400 -0.006 0.000 2.435 291 K HA 0.620 4.940 4.320 0.000 0.000 0.251 291 K C -1.018 175.578 176.600 -0.008 0.000 0.954 291 K CA -1.273 55.010 56.287 -0.007 0.000 0.820 291 K CB 2.032 34.529 32.500 -0.005 0.000 1.292 291 K HN 0.220 nan 8.250 nan 0.000 0.436 300 L N 2.291 123.502 121.223 -0.020 0.000 2.319 300 L HA 0.778 5.118 4.340 0.000 0.000 0.267 300 L C -1.053 175.802 176.870 -0.026 0.000 1.011 300 L CA -0.015 54.812 54.840 -0.022 0.000 0.818 300 L CB 2.352 44.398 42.059 -0.022 0.000 1.316 300 L HN 0.386 nan 8.230 nan 0.000 0.432 301 T N 3.964 118.501 114.554 -0.027 0.000 2.900 301 T HA 0.662 5.012 4.350 0.000 0.000 0.295 301 T C -0.770 173.909 174.700 -0.035 0.000 1.044 301 T CA -0.232 61.848 62.100 -0.034 0.000 0.995 301 T CB 1.285 70.133 68.868 -0.033 0.000 1.072 301 T HN 0.443 nan 8.240 nan 0.000 0.473 302 I N 1.969 122.512 120.570 -0.044 0.000 2.433 302 I HA 0.428 4.598 4.170 0.000 0.000 0.292 302 I C 0.182 176.268 176.117 -0.051 0.000 1.001 302 I CA -0.975 60.300 61.300 -0.041 0.000 1.119 302 I CB 1.869 39.846 38.000 -0.039 0.000 1.289 302 I HN 0.270 nan 8.210 nan 0.000 0.438 303 K N 6.817 127.195 120.400 -0.037 0.000 2.339 303 K HA 0.533 4.853 4.320 0.000 0.000 0.286 303 K C -0.831 175.749 176.600 -0.033 0.000 1.050 303 K CA 0.099 56.363 56.287 -0.037 0.000 0.956 303 K CB 0.725 33.214 32.500 -0.020 0.000 0.990 303 K HN 0.536 nan 8.250 nan 0.000 0.475 304 M N 2.496 122.064 119.600 -0.053 0.000 2.501 304 M HA 0.344 4.824 4.480 0.000 0.000 0.293 304 M C -0.876 175.449 176.300 0.041 0.000 1.192 304 M CA -1.161 54.127 55.300 -0.020 0.000 0.886 304 M CB 2.244 34.800 32.600 -0.074 0.000 1.710 304 M HN 0.177 nan 8.290 nan 0.000 0.457 305 V N 0.335 120.332 119.914 0.139 0.000 2.994 305 V HA 0.528 4.648 4.120 0.000 0.000 0.318 305 V C -0.235 176.064 176.094 0.342 0.000 1.085 305 V CA -1.149 61.266 62.300 0.191 0.000 0.998 305 V CB 1.799 33.682 31.823 0.100 0.000 1.063 305 V HN 0.732 nan 8.190 nan 0.000 0.447 306 K N 1.389 121.928 120.400 0.232 0.000 2.218 306 K HA 0.339 4.659 4.320 0.000 0.000 0.276 306 K C -0.199 176.372 176.600 -0.047 0.000 1.022 306 K CA -0.138 56.132 56.287 -0.028 0.000 0.946 306 K CB 0.591 33.041 32.500 -0.083 0.000 1.000 306 K HN 0.687 nan 8.250 nan 0.000 0.468 307 N N 2.511 121.140 118.700 -0.118 0.000 2.483 307 N HA 0.223 4.963 4.740 0.000 0.000 0.269 307 N C -2.363 173.108 175.510 -0.066 0.000 1.209 307 N CA -1.314 51.699 53.050 -0.061 0.000 0.969 307 N CB 0.636 39.088 38.487 -0.058 0.000 1.173 307 N HN 0.393 nan 8.380 nan 0.000 0.475 308 P HA -0.018 nan 4.420 nan 0.000 0.272 308 P C -1.151 176.126 177.300 -0.039 0.000 1.223 308 P CA 0.027 63.107 63.100 -0.035 0.000 0.784 308 P CB 0.615 32.301 31.700 -0.023 0.000 0.923 309 D N 2.049 122.426 120.400 -0.038 0.000 2.393 309 D HA 0.110 4.750 4.640 0.000 0.000 0.232 309 D C 1.363 177.651 176.300 -0.020 0.000 1.192 309 D CA -0.262 53.721 54.000 -0.029 0.000 0.882 309 D CB 0.133 40.916 40.800 -0.028 0.000 1.038 309 D HN 0.204 nan 8.370 nan 0.000 0.499 310 I N 3.133 123.703 120.570 -0.000 0.000 2.179 310 I HA -0.228 3.942 4.170 0.000 0.000 0.242 310 I C 2.394 178.483 176.117 -0.047 0.000 1.088 310 I CA 0.551 61.847 61.300 -0.007 0.000 1.357 310 I CB -0.091 37.941 38.000 0.053 0.000 1.051 310 I HN 0.298 nan 8.210 nan 0.000 0.409 311 V N 1.005 120.948 119.914 0.048 0.000 2.427 311 V HA -0.227 3.893 4.120 0.000 0.000 0.248 311 V C 2.603 178.680 176.094 -0.028 0.000 1.051 311 V CA 2.028 64.366 62.300 0.064 0.000 1.048 311 V CB -0.286 31.683 31.823 0.243 0.000 0.666 311 V HN 0.434 nan 8.190 nan 0.000 0.456 312 A N -0.089 122.724 122.820 -0.011 0.000 1.969 312 A HA 0.002 4.322 4.320 0.000 0.000 0.218 312 A C 2.313 179.864 177.584 -0.055 0.000 1.169 312 A CA 1.726 53.748 52.037 -0.024 0.000 0.635 312 A CB -1.234 17.757 19.000 -0.015 0.000 0.810 312 A HN 0.642 nan 8.150 nan 0.000 0.445 313 G N -0.402 108.352 108.800 -0.076 0.000 2.421 313 G HA2 -0.121 3.839 3.960 0.000 0.000 0.216 313 G HA3 -0.121 3.839 3.960 0.000 0.000 0.216 313 G C 1.494 176.317 174.900 -0.129 0.000 1.171 313 G CA 1.253 46.299 45.100 -0.090 0.000 0.775 313 G HN 0.312 nan 8.290 nan 0.000 0.543 314 V N 1.564 121.342 119.914 -0.227 0.000 2.407 314 V HA -0.107 4.013 4.120 0.000 0.000 0.248 314 V C 3.259 179.258 176.094 -0.158 0.000 1.055 314 V CA 1.912 64.035 62.300 -0.295 0.000 1.049 314 V CB -0.758 30.647 31.823 -0.696 0.000 0.662 314 V HN 0.462 nan 8.190 nan 0.000 0.455 315 A N -0.344 122.409 122.820 -0.111 0.000 2.119 315 A HA 0.162 4.482 4.320 0.000 0.000 0.217 315 A C 2.137 179.700 177.584 -0.035 0.000 1.153 315 A CA 1.418 53.424 52.037 -0.051 0.000 0.692 315 A CB -0.373 18.610 19.000 -0.029 0.000 0.799 315 A HN 0.568 nan 8.150 nan 0.000 0.458 316 A N -1.118 121.677 122.820 -0.043 0.000 2.275 316 A HA 0.480 4.800 4.320 0.000 0.000 0.212 316 A C 0.484 178.055 177.584 -0.023 0.000 1.201 316 A CA -0.303 51.718 52.037 -0.027 0.000 0.843 316 A CB -0.272 18.711 19.000 -0.028 0.000 0.873 316 A HN 0.314 nan 8.150 nan 0.000 0.492 317 L N 0.451 121.657 121.223 -0.028 0.000 2.525 317 L HA 0.077 4.417 4.340 0.000 0.000 0.278 317 L C 1.254 178.126 176.870 0.004 0.000 1.218 317 L CA 0.928 55.761 54.840 -0.012 0.000 0.878 317 L CB 0.457 42.510 42.059 -0.010 0.000 1.127 317 L HN 0.275 nan 8.230 nan 0.000 0.492 318 K N 0.848 121.255 120.400 0.012 0.000 2.276 318 K HA 0.126 4.446 4.320 0.000 0.000 0.198 318 K C -0.387 176.227 176.600 0.022 0.000 1.052 318 K CA 0.190 56.484 56.287 0.012 0.000 0.984 318 K CB 0.430 32.936 32.500 0.010 0.000 0.836 318 K HN 0.553 nan 8.250 nan 0.000 0.490 319 D N 1.297 121.732 120.400 0.057 0.000 2.373 319 D HA 0.138 4.778 4.640 0.000 0.000 0.227 319 D C -0.897 175.534 176.300 0.218 0.000 1.091 319 D CA -0.148 53.930 54.000 0.131 0.000 0.840 319 D CB 0.840 41.745 40.800 0.175 0.000 1.060 319 D HN 0.140 nan 8.370 nan 0.000 0.502 320 H N 0.013 119.094 119.070 0.019 0.000 2.750 320 H HA -0.204 4.352 4.556 0.000 0.000 0.327 320 H C 0.222 175.569 175.328 0.032 0.000 1.199 320 H CA 0.441 56.507 56.048 0.030 0.000 1.149 320 H CB -1.145 28.634 29.762 0.028 0.000 1.543 320 H HN 0.288 nan 8.280 nan 0.000 0.427 321 R N 2.405 122.953 120.500 0.081 0.000 2.347 321 R HA 0.229 4.569 4.340 0.000 0.000 0.304 321 R C -2.117 174.248 176.300 0.109 0.000 1.072 321 R CA -1.324 54.817 56.100 0.067 0.000 0.980 321 R CB 0.684 31.006 30.300 0.037 0.000 0.986 321 R HN 0.234 nan 8.270 nan 0.000 0.448 322 P HA 0.028 nan 4.420 nan 0.000 0.284 322 P C -1.269 176.184 177.300 0.255 0.000 1.292 322 P CA -0.523 62.702 63.100 0.209 0.000 0.800 322 P CB 0.426 32.253 31.700 0.211 0.000 1.188 323 Y N 0.388 120.817 120.300 0.215 0.000 2.526 323 Y HA 0.229 4.779 4.550 -0.000 0.000 0.330 323 Y C -0.506 175.510 175.900 0.193 0.000 1.156 323 Y CA 0.251 58.486 58.100 0.226 0.000 1.419 323 Y CB 0.215 38.891 38.460 0.359 0.000 1.250 323 Y HN -0.028 nan 8.280 nan 0.000 0.540 324 V N 7.558 127.369 119.914 -0.172 0.000 2.384 324 V HA 0.412 4.532 4.120 0.000 0.000 0.287 324 V C -0.632 175.398 176.094 -0.106 0.000 1.020 324 V CA -0.937 61.358 62.300 -0.008 0.000 0.850 324 V CB 1.165 33.008 31.823 0.034 0.000 0.987 324 V HN 0.600 nan 8.190 nan 0.000 0.436 325 V N 3.659 123.626 119.914 0.089 0.000 2.581 325 V HA 0.940 5.060 4.120 0.000 0.000 0.303 325 V C 0.633 176.829 176.094 0.170 0.000 1.041 325 V CA -0.112 62.239 62.300 0.085 0.000 0.907 325 V CB 1.768 33.669 31.823 0.130 0.000 0.994 325 V HN 0.991 nan 8.190 nan 0.000 0.442 326 G N 1.796 110.680 108.800 0.141 0.000 2.658 326 G HA2 0.774 4.734 3.960 0.000 0.000 0.292 326 G HA3 0.774 4.734 3.960 0.000 0.000 0.292 326 G C -1.877 173.134 174.900 0.185 0.000 1.320 326 G CA -0.483 44.751 45.100 0.223 0.000 0.933 326 G HN 0.324 nan 8.290 nan 0.000 0.476 327 F N -0.324 119.685 119.950 0.098 0.000 2.575 327 F HA 0.757 5.284 4.527 0.000 0.000 0.330 327 F C 0.453 176.316 175.800 0.106 0.000 1.056 327 F CA -0.680 57.383 58.000 0.105 0.000 0.964 327 F CB 2.732 41.789 39.000 0.094 0.000 1.258 327 F HN 0.614 nan 8.300 nan 0.000 0.484 328 A N 1.519 124.498 122.820 0.266 0.000 2.375 328 A HA 0.776 5.096 4.320 0.000 0.000 0.291 328 A C -1.238 176.475 177.584 0.216 0.000 1.160 328 A CA -0.591 51.567 52.037 0.201 0.000 0.747 328 A CB 0.471 19.556 19.000 0.142 0.000 1.170 328 A HN 0.879 nan 8.150 nan 0.000 0.458 329 A N 3.222 126.162 122.820 0.200 0.000 2.252 329 A HA 0.703 5.023 4.320 0.000 0.000 0.309 329 A C -0.165 177.508 177.584 0.148 0.000 1.285 329 A CA -0.276 51.875 52.037 0.191 0.000 0.900 329 A CB 0.256 19.388 19.000 0.221 0.000 1.157 329 A HN 0.704 nan 8.150 nan 0.000 0.536 330 E N 1.136 121.420 120.200 0.140 0.000 2.393 330 E HA 0.441 4.791 4.350 0.000 0.000 0.273 330 E C 0.204 176.876 176.600 0.120 0.000 0.918 330 E CA -0.179 56.306 56.400 0.141 0.000 0.773 330 E CB 1.646 31.470 29.700 0.206 0.000 1.275 330 E HN 0.592 nan 8.360 nan 0.000 0.451 331 T N -2.574 112.056 114.554 0.127 0.000 2.985 331 T HA 0.188 4.538 4.350 0.000 0.000 0.254 331 T C 0.255 175.020 174.700 0.108 0.000 1.021 331 T CA -0.013 62.146 62.100 0.098 0.000 0.957 331 T CB -0.162 68.760 68.868 0.091 0.000 1.047 331 T HN 0.532 nan 8.240 nan 0.000 0.511 332 N N -0.357 118.440 118.700 0.163 0.000 3.127 332 N HA 0.281 5.021 4.740 0.000 0.000 0.239 332 N C -0.667 174.928 175.510 0.142 0.000 1.407 332 N CA -0.895 52.235 53.050 0.134 0.000 0.891 332 N CB 0.128 38.689 38.487 0.123 0.000 1.447 332 N HN -0.115 nan 8.380 nan 0.000 0.507 333 N N -0.492 118.204 118.700 -0.007 0.000 2.721 333 N HA -0.198 4.543 4.740 0.000 0.000 0.249 333 N C 0.477 175.871 175.510 -0.193 0.000 1.072 333 N CA 0.749 53.673 53.050 -0.210 0.000 0.710 333 N CB -0.475 37.690 38.487 -0.537 0.000 0.993 333 N HN 0.472 nan 8.380 nan 0.000 0.547 334 V N 0.268 120.183 119.914 0.002 0.000 2.222 334 V HA -0.329 3.791 4.120 0.000 0.000 0.252 334 V C 2.385 178.459 176.094 -0.033 0.000 1.060 334 V CA 2.776 65.115 62.300 0.065 0.000 1.027 334 V CB -0.513 31.378 31.823 0.113 0.000 0.644 334 V HN 0.562 nan 8.190 nan 0.000 0.448 335 E N -0.062 120.087 120.200 -0.086 0.000 2.058 335 E HA -0.331 4.019 4.350 0.000 0.000 0.194 335 E C 2.182 178.508 176.600 -0.457 0.000 0.997 335 E CA 1.832 58.043 56.400 -0.315 0.000 0.801 335 E CB -0.201 29.400 29.700 -0.164 0.000 0.746 335 E HN 0.654 nan 8.360 nan 0.000 0.450 336 E N -0.027 119.966 120.200 -0.345 0.000 2.058 336 E HA -0.224 4.126 4.350 0.000 0.000 0.194 336 E C 1.834 178.275 176.600 -0.265 0.000 0.997 336 E CA 1.913 58.101 56.400 -0.353 0.000 0.801 336 E CB -0.583 28.867 29.700 -0.416 0.000 0.746 336 E HN 0.569 nan 8.360 nan 0.000 0.450 337 Y N -0.327 119.894 120.300 -0.132 0.000 2.242 337 Y HA -0.118 4.432 4.550 0.000 0.000 0.291 337 Y C 2.367 178.192 175.900 -0.126 0.000 1.137 337 Y CA 0.375 58.419 58.100 -0.094 0.000 1.181 337 Y CB -0.238 38.199 38.460 -0.039 0.000 0.989 337 Y HN 0.195 nan 8.280 nan 0.000 0.527 338 A N 0.744 123.537 122.820 -0.045 0.000 1.902 338 A HA -0.199 4.121 4.320 0.000 0.000 0.217 338 A C 2.156 179.597 177.584 -0.239 0.000 1.181 338 A CA 1.530 53.491 52.037 -0.126 0.000 0.623 338 A CB -0.497 18.396 19.000 -0.179 0.000 0.818 338 A HN 0.392 nan 8.150 nan 0.000 0.443 339 R N -0.635 119.614 120.500 -0.418 0.000 2.092 339 R HA -0.116 4.224 4.340 0.000 0.000 0.231 339 R C 2.383 178.595 176.300 -0.148 0.000 1.119 339 R CA 1.409 57.305 56.100 -0.339 0.000 0.970 339 R CB -0.354 29.703 30.300 -0.405 0.000 0.864 339 R HN 0.682 nan 8.270 nan 0.000 0.440 340 Q N 0.799 120.544 119.800 -0.091 0.000 2.096 340 Q HA -0.167 4.173 4.340 0.000 0.000 0.204 340 Q C 1.910 177.904 176.000 -0.010 0.000 0.982 340 Q CA 1.581 57.370 55.803 -0.023 0.000 0.850 340 Q CB 0.005 28.771 28.738 0.045 0.000 0.901 340 Q HN 0.318 nan 8.270 nan 0.000 0.422 341 K N 0.243 120.642 120.400 -0.002 0.000 2.031 341 K HA -0.109 4.211 4.320 0.000 0.000 0.205 341 K C 2.150 178.756 176.600 0.010 0.000 1.049 341 K CA 0.784 57.079 56.287 0.012 0.000 0.939 341 K CB -0.145 32.374 32.500 0.032 0.000 0.717 341 K HN 0.060 nan 8.250 nan 0.000 0.438 342 R N 1.359 121.859 120.500 0.000 0.000 2.080 342 R HA -0.147 4.193 4.340 0.000 0.000 0.236 342 R C 2.215 178.519 176.300 0.006 0.000 1.137 342 R CA 1.592 57.701 56.100 0.014 0.000 0.943 342 R CB -0.300 30.014 30.300 0.024 0.000 0.846 342 R HN 0.146 nan 8.270 nan 0.000 0.431 343 I N 0.201 120.765 120.570 -0.011 0.000 2.113 343 I HA -0.277 3.893 4.170 0.000 0.000 0.238 343 I C 2.616 178.731 176.117 -0.004 0.000 1.070 343 I CA 1.424 62.718 61.300 -0.009 0.000 1.332 343 I CB -0.398 37.589 38.000 -0.022 0.000 1.044 343 I HN 0.223 nan 8.210 nan 0.000 0.402 344 R N 0.915 121.412 120.500 -0.004 0.000 2.120 344 R HA -0.124 4.216 4.340 0.000 0.000 0.234 344 R C 1.899 178.200 176.300 0.000 0.000 1.123 344 R CA 1.065 57.164 56.100 -0.001 0.000 0.975 344 R CB -0.138 30.163 30.300 0.000 0.000 0.866 344 R HN 0.393 nan 8.270 nan 0.000 0.446 345 K N 0.023 120.426 120.400 0.004 0.000 2.404 345 K HA 0.046 4.366 4.320 0.000 0.000 0.194 345 K C 0.109 176.711 176.600 0.002 0.000 1.023 345 K CA -0.093 56.197 56.287 0.005 0.000 1.094 345 K CB 0.101 32.610 32.500 0.016 0.000 0.841 345 K HN 0.192 nan 8.250 nan 0.000 0.523 346 N N 1.559 120.261 118.700 0.003 0.000 2.727 346 N HA -0.168 4.572 4.740 0.000 0.000 0.251 346 N C -0.950 174.558 175.510 -0.004 0.000 1.040 346 N CA 0.002 53.053 53.050 0.001 0.000 0.712 346 N CB -0.908 37.578 38.487 -0.002 0.000 0.912 346 N HN 0.139 nan 8.380 nan 0.000 0.545 347 L N -0.278 120.946 121.223 0.001 0.000 2.416 347 L HA 0.326 4.666 4.340 0.000 0.000 0.262 347 L C 1.499 178.341 176.870 -0.046 0.000 1.093 347 L CA -0.912 53.917 54.840 -0.018 0.000 0.801 347 L CB 0.560 42.628 42.059 0.015 0.000 1.191 347 L HN 0.023 nan 8.230 nan 0.000 0.459 348 D N 0.274 120.574 120.400 -0.165 0.000 2.213 348 D HA 0.119 4.759 4.640 0.000 0.000 0.205 348 D C 0.005 176.270 176.300 -0.058 0.000 0.961 348 D CA 1.200 55.074 54.000 -0.209 0.000 0.853 348 D CB 0.780 41.137 40.800 -0.738 0.000 0.967 348 D HN 0.141 nan 8.370 nan 0.000 0.496 349 L N -0.077 121.103 121.223 -0.072 0.000 2.465 349 L HA 0.533 4.873 4.340 0.000 0.000 0.257 349 L C -1.948 174.972 176.870 0.084 0.000 0.988 349 L CA -0.738 54.166 54.840 0.108 0.000 0.827 349 L CB 3.030 45.182 42.059 0.155 0.000 1.397 349 L HN -0.212 nan 8.230 nan 0.000 0.410 350 I N 2.039 122.688 120.570 0.131 0.000 2.722 350 I HA 0.552 4.722 4.170 0.000 0.000 0.295 350 I C -1.455 174.676 176.117 0.024 0.000 1.161 350 I CA -0.351 60.991 61.300 0.070 0.000 1.032 350 I CB 1.894 39.956 38.000 0.104 0.000 1.244 350 I HN 0.724 nan 8.210 nan 0.000 0.421 351 C N 6.543 125.711 119.300 -0.220 0.000 2.293 351 C HA 0.794 5.254 4.460 0.000 0.000 0.323 351 C C 0.466 175.357 174.990 -0.165 0.000 1.240 351 C CA -0.723 58.086 59.018 -0.347 0.000 1.497 351 C CB 0.076 27.211 27.740 -1.008 0.000 2.171 351 C HN 0.732 nan 8.230 nan 0.000 0.465 352 A N 4.312 127.182 122.820 0.083 0.000 2.301 352 A HA 0.764 5.084 4.320 0.000 0.000 0.312 352 A C -0.127 177.562 177.584 0.174 0.000 1.182 352 A CA -0.459 51.684 52.037 0.176 0.000 0.826 352 A CB 0.358 19.529 19.000 0.284 0.000 1.134 352 A HN 0.994 nan 8.150 nan 0.000 0.501 353 N N 1.536 120.346 118.700 0.182 0.000 2.260 353 N HA 0.356 5.096 4.740 0.000 0.000 0.293 353 N C -1.820 173.757 175.510 0.112 0.000 1.058 353 N CA -0.772 52.368 53.050 0.150 0.000 0.824 353 N CB 1.955 40.542 38.487 0.167 0.000 1.551 353 N HN 0.450 nan 8.380 nan 0.000 0.475 354 D N 1.626 122.071 120.400 0.075 0.000 2.351 354 D HA 0.098 4.738 4.640 0.000 0.000 0.251 354 D C 0.597 176.872 176.300 -0.041 0.000 1.137 354 D CA -0.473 53.551 54.000 0.041 0.000 0.879 354 D CB 1.533 42.357 40.800 0.040 0.000 1.181 354 D HN 0.439 nan 8.370 nan 0.000 0.448 355 V N 1.499 121.366 119.914 -0.078 0.000 2.988 355 V HA 0.209 4.329 4.120 0.000 0.000 0.356 355 V C 1.079 177.021 176.094 -0.253 0.000 1.380 355 V CA 0.366 62.488 62.300 -0.297 0.000 1.184 355 V CB -0.389 31.228 31.823 -0.343 0.000 1.204 355 V HN 0.488 nan 8.190 nan 0.000 0.530 356 S N -1.044 114.595 115.700 -0.102 0.000 2.503 356 S HA 0.177 4.647 4.470 0.000 0.000 0.217 356 S C 0.770 175.340 174.600 -0.050 0.000 0.999 356 S CA 0.167 58.345 58.200 -0.038 0.000 0.914 356 S CB -0.029 63.177 63.200 0.010 0.000 0.782 356 S HN 0.723 nan 8.310 nan 0.000 0.520 357 Q N 1.642 121.390 119.800 -0.087 0.000 2.266 357 Q HA 0.404 4.744 4.340 0.000 0.000 0.261 357 Q C -1.940 174.001 176.000 -0.097 0.000 0.985 357 Q CA -2.437 53.326 55.803 -0.066 0.000 0.873 357 Q CB 1.818 30.528 28.738 -0.048 0.000 1.306 357 Q HN 0.090 nan 8.270 nan 0.000 0.447 358 P HA -0.067 nan 4.420 nan 0.000 0.231 358 P C 0.763 178.036 177.300 -0.045 0.000 1.168 358 P CA 0.941 64.012 63.100 -0.048 0.000 0.779 358 P CB 0.259 31.947 31.700 -0.020 0.000 0.844 359 T N -3.116 111.414 114.554 -0.041 0.000 3.085 359 T HA -0.003 4.347 4.350 0.000 0.000 0.263 359 T C 0.963 175.642 174.700 -0.036 0.000 1.127 359 T CA 0.191 62.273 62.100 -0.030 0.000 1.103 359 T CB -0.364 68.492 68.868 -0.021 0.000 0.921 359 T HN 0.410 nan 8.240 nan 0.000 0.510 360 Q N -1.132 118.631 119.800 -0.062 0.000 2.648 360 Q HA 0.607 4.947 4.340 0.000 0.000 0.300 360 Q C 0.204 176.124 176.000 -0.133 0.000 0.954 360 Q CA -0.982 54.783 55.803 -0.063 0.000 0.757 360 Q CB 1.127 29.842 28.738 -0.039 0.000 1.482 360 Q HN 0.320 nan 8.270 nan 0.000 0.437 361 G N 0.451 109.186 108.800 -0.109 0.000 2.475 361 G HA2 -0.171 3.789 3.960 0.000 0.000 0.223 361 G HA3 -0.171 3.789 3.960 0.000 0.000 0.223 361 G C -0.511 174.317 174.900 -0.120 0.000 1.201 361 G CA -0.333 44.649 45.100 -0.197 0.000 0.962 361 G HN 1.026 nan 8.290 nan 0.000 0.586 362 F N 0.558 120.523 119.950 0.026 0.000 2.403 362 F HA 0.631 5.158 4.527 0.000 0.000 0.320 362 F C 1.074 176.864 175.800 -0.015 0.000 1.176 362 F CA -0.337 57.671 58.000 0.012 0.000 1.206 362 F CB 0.283 39.307 39.000 0.039 0.000 1.235 362 F HN 0.593 nan 8.300 nan 0.000 0.565 363 N N 0.858 119.728 118.700 0.283 0.000 2.667 363 N HA -0.227 4.513 4.740 0.000 0.000 0.263 363 N C -0.679 174.886 175.510 0.092 0.000 1.038 363 N CA 1.130 54.270 53.050 0.149 0.000 0.749 363 N CB -0.886 37.691 38.487 0.149 0.000 0.892 363 N HN 0.873 nan 8.380 nan 0.000 0.546 364 S N -0.952 114.783 115.700 0.058 0.000 2.558 364 S HA 0.290 4.760 4.470 0.000 0.000 0.277 364 S C -0.254 174.357 174.600 0.019 0.000 1.143 364 S CA -0.728 57.487 58.200 0.025 0.000 0.865 364 S CB 1.112 64.315 63.200 0.005 0.000 1.102 364 S HN 0.020 nan 8.310 nan 0.000 0.454 365 D N 1.834 122.241 120.400 0.011 0.000 2.363 365 D HA 0.175 4.815 4.640 0.000 0.000 0.220 365 D C 0.075 176.384 176.300 0.015 0.000 0.994 365 D CA 0.749 54.756 54.000 0.011 0.000 0.890 365 D CB -0.078 40.726 40.800 0.007 0.000 0.906 365 D HN 0.465 nan 8.370 nan 0.000 0.530 366 N N 0.642 119.349 118.700 0.012 0.000 2.381 366 N HA 0.425 5.165 4.740 0.000 0.000 0.294 366 N C -0.755 174.765 175.510 0.017 0.000 1.216 366 N CA -0.511 52.548 53.050 0.014 0.000 0.803 366 N CB 2.100 40.591 38.487 0.006 0.000 1.372 366 N HN -0.114 nan 8.380 nan 0.000 0.500 367 N N -1.051 117.665 118.700 0.026 0.000 3.127 367 N HA 0.664 5.404 4.740 0.000 0.000 0.239 367 N C -2.135 173.401 175.510 0.043 0.000 1.407 367 N CA -0.488 52.583 53.050 0.037 0.000 0.891 367 N CB 1.812 40.339 38.487 0.067 0.000 1.447 367 N HN 0.654 nan 8.380 nan 0.000 0.507 368 A N 0.855 123.705 122.820 0.050 0.000 2.498 368 A HA 0.863 5.183 4.320 0.000 0.000 0.298 368 A C -1.606 176.020 177.584 0.070 0.000 1.075 368 A CA -0.428 51.635 52.037 0.044 0.000 0.714 368 A CB 0.998 20.012 19.000 0.023 0.000 1.299 368 A HN 0.472 nan 8.150 nan 0.000 0.407 369 L N 0.719 121.976 121.223 0.056 0.000 2.350 369 L HA 0.538 4.878 4.340 0.000 0.000 0.260 369 L C -0.588 176.318 176.870 0.061 0.000 1.015 369 L CA -0.559 54.322 54.840 0.070 0.000 0.821 369 L CB 2.606 44.690 42.059 0.042 0.000 1.370 369 L HN 0.944 nan 8.230 nan 0.000 0.416 370 H N 2.374 121.417 119.070 -0.045 0.000 2.800 370 H HA 0.544 5.100 4.556 -0.000 0.000 0.322 370 H C -1.318 173.844 175.328 -0.276 0.000 0.979 370 H CA -0.758 55.185 56.048 -0.174 0.000 1.277 370 H CB 1.086 30.778 29.762 -0.116 0.000 1.484 370 H HN 0.370 nan 8.280 nan 0.000 0.512 371 L N 5.308 126.511 121.223 -0.033 0.000 2.357 371 L HA 0.393 4.733 4.340 0.000 0.000 0.273 371 L C -0.940 175.766 176.870 -0.274 0.000 1.080 371 L CA -0.567 54.270 54.840 -0.004 0.000 0.803 371 L CB 0.907 43.088 42.059 0.203 0.000 1.174 371 L HN 0.536 nan 8.230 nan 0.000 0.443 372 F N 0.787 120.823 119.950 0.143 0.000 2.547 372 F HA 0.507 5.034 4.527 -0.000 0.000 0.316 372 F C -0.245 175.654 175.800 0.166 0.000 1.121 372 F CA -0.591 57.389 58.000 -0.033 0.000 0.911 372 F CB 1.510 40.429 39.000 -0.134 0.000 1.179 372 F HN 0.513 nan 8.300 nan 0.000 0.443 373 W N 1.459 122.863 121.300 0.173 0.000 3.055 373 W HA 0.541 5.201 4.660 0.000 0.000 0.340 373 W C 0.809 177.393 176.519 0.108 0.000 1.180 373 W CA -0.951 56.467 57.345 0.121 0.000 1.077 373 W CB 0.642 30.173 29.460 0.119 0.000 1.479 373 W HN 0.597 nan 8.180 nan 0.000 0.593 374 Q N -0.126 119.834 119.800 0.266 0.000 2.152 374 Q HA -0.219 4.121 4.340 0.000 0.000 0.206 374 Q C 0.477 176.493 176.000 0.027 0.000 0.985 374 Q CA 2.214 58.089 55.803 0.119 0.000 0.863 374 Q CB -0.106 28.722 28.738 0.150 0.000 0.904 374 Q HN 0.550 nan 8.270 nan 0.000 0.422 375 D N -1.054 119.382 120.400 0.060 0.000 2.395 375 D HA 0.267 4.907 4.640 0.000 0.000 0.213 375 D C 0.094 176.252 176.300 -0.235 0.000 1.110 375 D CA 0.664 54.667 54.000 0.005 0.000 0.835 375 D CB 1.183 42.107 40.800 0.208 0.000 0.965 375 D HN 0.333 nan 8.370 nan 0.000 0.505 376 G N 0.554 108.819 108.800 -0.891 0.000 2.340 376 G HA2 0.396 4.356 3.960 0.000 0.000 0.299 376 G HA3 0.396 4.356 3.960 0.000 0.000 0.299 376 G C -2.217 171.603 174.900 -1.799 0.000 1.291 376 G CA -0.706 43.725 45.100 -1.115 0.000 0.841 376 G HN 0.026 nan 8.290 nan 0.000 0.500 377 D N -0.603 118.992 120.400 -1.343 0.000 2.803 377 D HA 0.489 5.129 4.640 0.000 0.000 0.218 377 D C -1.541 174.549 176.300 -0.350 0.000 1.245 377 D CA -0.589 52.843 54.000 -0.946 0.000 0.821 377 D CB 2.717 43.177 40.800 -0.566 0.000 1.626 377 D HN 0.494 nan 8.370 nan 0.000 0.487 378 K N 1.476 121.850 120.400 -0.042 0.000 2.464 378 K HA 0.466 4.786 4.320 0.000 0.000 0.253 378 K C -1.643 174.882 176.600 -0.124 0.000 0.933 378 K CA -0.776 55.539 56.287 0.047 0.000 0.801 378 K CB 2.765 35.427 32.500 0.271 0.000 1.271 378 K HN 0.365 nan 8.250 nan 0.000 0.430 379 V N 5.133 124.907 119.914 -0.234 0.000 2.394 379 V HA 0.381 4.501 4.120 0.000 0.000 0.282 379 V C -0.185 175.830 176.094 -0.132 0.000 1.031 379 V CA -0.742 61.370 62.300 -0.314 0.000 0.881 379 V CB 1.320 32.900 31.823 -0.406 0.000 0.982 379 V HN 0.589 nan 8.190 nan 0.000 0.451 380 L N 7.577 128.749 121.223 -0.086 0.000 2.301 380 L HA 0.418 4.758 4.340 0.000 0.000 0.278 380 L C -2.383 174.470 176.870 -0.029 0.000 1.022 380 L CA -1.752 53.067 54.840 -0.034 0.000 0.854 380 L CB 1.521 43.578 42.059 -0.003 0.000 1.226 380 L HN 0.422 nan 8.230 nan 0.000 0.429 381 P HA -0.117 nan 4.420 nan 0.000 0.266 381 P C -0.183 177.113 177.300 -0.006 0.000 1.186 381 P CA -0.421 62.665 63.100 -0.024 0.000 0.767 381 P CB 0.437 32.124 31.700 -0.023 0.000 0.820 382 L N 2.735 123.956 121.223 -0.004 0.000 2.678 382 L HA 0.032 4.372 4.340 0.000 0.000 0.285 382 L C 0.289 177.163 176.870 0.007 0.000 1.233 382 L CA 1.392 56.234 54.840 0.004 0.000 0.920 382 L CB -0.923 41.136 42.059 0.000 0.000 1.176 382 L HN 0.392 nan 8.230 nan 0.000 0.495 383 E N 3.773 123.982 120.200 0.014 0.000 2.445 383 E HA 0.447 4.797 4.350 0.000 0.000 0.279 383 E C -1.096 175.516 176.600 0.020 0.000 1.018 383 E CA -0.742 55.668 56.400 0.015 0.000 0.816 383 E CB 1.142 30.852 29.700 0.017 0.000 1.356 383 E HN 0.557 nan 8.360 nan 0.000 0.462 384 R N 1.902 122.413 120.500 0.018 0.000 2.537 384 R HA 0.130 4.470 4.340 0.000 0.000 0.280 384 R C 0.815 177.133 176.300 0.029 0.000 1.058 384 R CA 0.152 56.264 56.100 0.020 0.000 1.057 384 R CB 0.461 30.771 30.300 0.016 0.000 0.973 384 R HN 0.539 nan 8.270 nan 0.000 0.438 385 K N 2.265 122.685 120.400 0.033 0.000 2.113 385 K HA -0.239 4.081 4.320 0.000 0.000 0.208 385 K C 1.529 178.158 176.600 0.048 0.000 1.047 385 K CA 1.942 58.256 56.287 0.046 0.000 0.928 385 K CB 0.079 32.606 32.500 0.045 0.000 0.716 385 K HN 0.543 nan 8.250 nan 0.000 0.446 386 E N 0.568 120.791 120.200 0.038 0.000 2.153 386 E HA -0.188 4.162 4.350 0.000 0.000 0.194 386 E C 1.807 178.428 176.600 0.035 0.000 0.988 386 E CA 0.839 57.262 56.400 0.038 0.000 0.811 386 E CB -0.015 29.703 29.700 0.031 0.000 0.746 386 E HN 0.123 nan 8.360 nan 0.000 0.466 387 L N 0.290 121.531 121.223 0.030 0.000 2.127 387 L HA 0.015 4.355 4.340 0.000 0.000 0.203 387 L C 1.976 178.865 176.870 0.032 0.000 1.080 387 L CA 1.123 55.978 54.840 0.026 0.000 0.768 387 L CB -0.479 41.592 42.059 0.019 0.000 0.924 387 L HN 0.136 nan 8.230 nan 0.000 0.444 388 L N 0.319 121.566 121.223 0.039 0.000 2.081 388 L HA -0.096 4.244 4.340 0.000 0.000 0.212 388 L C 2.309 179.217 176.870 0.063 0.000 1.080 388 L CA 2.156 57.027 54.840 0.051 0.000 0.754 388 L CB -1.424 40.673 42.059 0.064 0.000 0.893 388 L HN 0.361 nan 8.230 nan 0.000 0.433 389 G N -1.729 107.110 108.800 0.066 0.000 2.422 389 G HA2 -0.275 3.685 3.960 0.000 0.000 0.218 389 G HA3 -0.275 3.685 3.960 0.000 0.000 0.218 389 G C 1.465 176.394 174.900 0.049 0.000 1.146 389 G CA 0.785 45.928 45.100 0.071 0.000 0.769 389 G HN 0.547 nan 8.290 nan 0.000 0.547 390 Q N -0.750 119.071 119.800 0.035 0.000 2.083 390 Q HA 0.028 4.368 4.340 0.000 0.000 0.198 390 Q C 2.558 178.567 176.000 0.015 0.000 0.969 390 Q CA 0.615 56.430 55.803 0.020 0.000 0.838 390 Q CB -0.181 28.567 28.738 0.016 0.000 0.900 390 Q HN 0.311 nan 8.270 nan 0.000 0.436 391 L N 0.376 121.611 121.223 0.019 0.000 2.046 391 L HA -0.181 4.159 4.340 0.000 0.000 0.208 391 L C 2.163 179.041 176.870 0.012 0.000 1.077 391 L CA 1.328 56.175 54.840 0.012 0.000 0.747 391 L CB -0.993 41.075 42.059 0.015 0.000 0.896 391 L HN 0.265 nan 8.230 nan 0.000 0.432 392 L N -1.078 120.163 121.223 0.030 0.000 2.046 392 L HA -0.178 4.162 4.340 0.000 0.000 0.208 392 L C 2.304 179.185 176.870 0.018 0.000 1.077 392 L CA 1.543 56.403 54.840 0.034 0.000 0.747 392 L CB -0.740 41.367 42.059 0.079 0.000 0.896 392 L HN 0.205 nan 8.230 nan 0.000 0.432 393 L N -0.390 120.844 121.223 0.017 0.000 2.083 393 L HA -0.190 4.150 4.340 0.000 0.000 0.209 393 L C 2.113 178.967 176.870 -0.027 0.000 1.083 393 L CA 1.778 56.616 54.840 -0.003 0.000 0.752 393 L CB -0.977 41.079 42.059 -0.005 0.000 0.899 393 L HN 0.326 nan 8.230 nan 0.000 0.433 394 D N -0.550 119.835 120.400 -0.024 0.000 2.117 394 D HA -0.170 4.470 4.640 0.000 0.000 0.197 394 D C 2.051 178.316 176.300 -0.059 0.000 0.987 394 D CA 1.137 55.115 54.000 -0.037 0.000 0.829 394 D CB 0.097 40.880 40.800 -0.028 0.000 0.961 394 D HN 0.404 nan 8.370 nan 0.000 0.460 395 E N 0.603 120.768 120.200 -0.057 0.000 2.047 395 E HA -0.098 4.252 4.350 0.000 0.000 0.191 395 E C 2.571 179.100 176.600 -0.119 0.000 0.987 395 E CA 0.261 56.602 56.400 -0.100 0.000 0.799 395 E CB -0.345 29.313 29.700 -0.071 0.000 0.752 395 E HN 0.399 nan 8.360 nan 0.000 0.449 396 I N 0.881 121.416 120.570 -0.057 0.000 2.118 396 I HA -0.276 3.894 4.170 0.000 0.000 0.241 396 I C 2.484 178.531 176.117 -0.116 0.000 1.070 396 I CA 1.021 62.303 61.300 -0.030 0.000 1.327 396 I CB -0.438 37.576 38.000 0.025 0.000 1.034 396 I HN -0.060 nan 8.210 nan 0.000 0.405 397 V N 0.732 120.584 119.914 -0.103 0.000 2.343 397 V HA -0.273 3.847 4.120 0.000 0.000 0.247 397 V C 2.511 178.559 176.094 -0.077 0.000 1.051 397 V CA 2.516 64.764 62.300 -0.087 0.000 1.036 397 V CB -1.101 30.684 31.823 -0.064 0.000 0.654 397 V HN 0.528 nan 8.190 nan 0.000 0.451 398 T N -0.574 113.912 114.554 -0.114 0.000 2.746 398 T HA -0.227 4.123 4.350 0.000 0.000 0.267 398 T C 2.100 176.683 174.700 -0.196 0.000 1.039 398 T CA 1.447 63.467 62.100 -0.133 0.000 1.142 398 T CB -0.252 68.530 68.868 -0.143 0.000 0.866 398 T HN 0.219 nan 8.240 nan 0.000 0.444 399 R N 0.165 120.504 120.500 -0.269 0.000 2.081 399 R HA -0.003 4.337 4.340 0.000 0.000 0.235 399 R C 2.126 178.217 176.300 -0.348 0.000 1.131 399 R CA 1.150 57.053 56.100 -0.328 0.000 0.960 399 R CB -0.970 29.155 30.300 -0.290 0.000 0.856 399 R HN 0.558 nan 8.270 nan 0.000 0.436 400 Y N 1.286 121.178 120.300 -0.680 0.000 2.145 400 Y HA -0.225 4.325 4.550 0.000 0.000 0.286 400 Y C 1.550 177.234 175.900 -0.359 0.000 1.145 400 Y CA 1.969 59.577 58.100 -0.820 0.000 1.148 400 Y CB -0.211 37.803 38.460 -0.743 0.000 0.981 400 Y HN 0.095 nan 8.280 nan 0.000 0.507 401 D N 0.211 120.469 120.400 -0.237 0.000 2.097 401 D HA -0.225 4.415 4.640 0.000 0.000 0.195 401 D C 2.067 178.236 176.300 -0.218 0.000 0.989 401 D CA 1.688 55.548 54.000 -0.233 0.000 0.827 401 D CB -0.470 40.269 40.800 -0.102 0.000 0.966 401 D HN 0.639 nan 8.370 nan 0.000 0.456 402 E N 1.173 121.268 120.200 -0.176 0.000 2.049 402 E HA -0.254 4.096 4.350 0.000 0.000 0.198 402 E C 2.027 178.562 176.600 -0.108 0.000 1.007 402 E CA 1.356 57.682 56.400 -0.124 0.000 0.809 402 E CB 0.041 29.668 29.700 -0.121 0.000 0.749 402 E HN 0.066 nan 8.360 nan 0.000 0.450 403 K N 0.013 120.339 120.400 -0.123 0.000 2.097 403 K HA -0.153 4.167 4.320 0.000 0.000 0.206 403 K C 1.454 177.983 176.600 -0.119 0.000 1.049 403 K CA 1.788 58.040 56.287 -0.058 0.000 0.933 403 K CB -0.100 32.424 32.500 0.041 0.000 0.717 403 K HN 0.203 nan 8.250 nan 0.000 0.442 404 N N -0.371 118.181 118.700 -0.247 0.000 2.422 404 N HA -0.013 4.727 4.740 0.000 0.000 0.181 404 N C 0.187 175.601 175.510 -0.159 0.000 1.080 404 N CA -0.127 52.776 53.050 -0.244 0.000 0.893 404 N CB 0.369 38.593 38.487 -0.438 0.000 0.973 404 N HN -0.065 nan 8.380 nan 0.000 0.456 405 R N 0.000 120.422 120.500 -0.130 0.000 2.786 405 R HA 0.000 4.340 4.340 0.000 0.000 0.208 405 R CA 0.000 56.048 56.100 -0.086 0.000 0.921 405 R CB 0.000 30.254 30.300 -0.076 0.000 0.687 405 R HN 0.000 nan 8.270 nan 0.000 0.535