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 3nv3_1_A DATA FIRST_RESID 188 DATA SEQUENCE HPAYPMPFIT TILGGLYPSK SILLSGTVLP SAQRFHINLC SGNHIAFHLN DATA SEQUENCE PRFDENAVVR NTQIDNSWGS EERSLPRKMP FVRGQSFSVW ILCEAHCLKV DATA SEQUENCE AVDGQHLFEY YHRLRNLPTI NRLEVGGDIQ LTHVQT 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 188 H HA 0.000 nan 4.556 nan 0.000 0.296 188 H C 0.000 175.333 175.328 0.008 0.000 0.993 188 H CA 0.000 56.049 56.048 0.002 0.000 1.023 188 H CB 0.000 29.763 29.762 0.001 0.000 1.292 189 P HA 0.585 nan 4.420 nan 0.000 0.300 189 P C -0.300 177.074 177.300 0.123 0.000 1.294 189 P CA -0.500 62.654 63.100 0.090 0.000 0.757 189 P CB 0.451 32.174 31.700 0.038 0.000 1.377 190 A N -1.621 121.251 122.820 0.087 0.000 2.354 190 A HA 0.578 4.899 4.320 0.001 0.000 0.321 190 A C -0.770 176.895 177.584 0.134 0.000 1.125 190 A CA -0.786 51.321 52.037 0.116 0.000 0.799 190 A CB 0.495 19.532 19.000 0.063 0.000 1.293 190 A HN 0.524 nan 8.150 nan 0.000 0.452 191 Y N 1.058 121.281 120.300 -0.128 0.000 2.326 191 Y HA 0.380 4.930 4.550 0.000 0.000 0.324 191 Y C -1.384 174.470 175.900 -0.075 0.000 1.291 191 Y CA -1.713 56.272 58.100 -0.192 0.000 1.348 191 Y CB 0.815 39.018 38.460 -0.429 0.000 1.294 191 Y HN 0.503 nan 8.280 nan 0.000 0.525 192 P HA 0.117 nan 4.420 nan 0.000 0.274 192 P C -0.996 176.425 177.300 0.201 0.000 1.231 192 P CA 0.035 63.224 63.100 0.149 0.000 0.790 192 P CB 0.897 32.693 31.700 0.160 0.000 0.951 193 M N 2.640 122.325 119.600 0.142 0.000 2.263 193 M HA 0.333 4.814 4.480 0.001 0.000 0.295 193 M C -2.079 174.287 176.300 0.110 0.000 1.028 193 M CA -2.032 53.346 55.300 0.131 0.000 0.921 193 M CB 1.376 34.025 32.600 0.082 0.000 1.601 193 M HN 0.328 nan 8.290 nan 0.000 0.440 194 P HA 0.358 nan 4.420 nan 0.000 0.272 194 P C -1.434 175.995 177.300 0.214 0.000 1.230 194 P CA -0.240 62.941 63.100 0.136 0.000 0.788 194 P CB 0.872 32.641 31.700 0.114 0.000 0.949 195 F N 1.836 121.826 119.950 0.067 0.000 2.444 195 F HA 0.540 5.067 4.527 0.001 0.000 0.342 195 F C -0.673 175.180 175.800 0.088 0.000 1.121 195 F CA -1.256 56.803 58.000 0.099 0.000 0.997 195 F CB 0.686 39.775 39.000 0.148 0.000 1.130 195 F HN 0.135 nan 8.300 nan 0.000 0.454 196 I N 5.154 125.352 120.570 -0.621 0.000 2.498 196 I HA 0.470 4.640 4.170 0.001 0.000 0.290 196 I C -0.510 175.179 176.117 -0.713 0.000 1.032 196 I CA -0.578 60.415 61.300 -0.513 0.000 1.073 196 I CB 2.332 40.213 38.000 -0.198 0.000 1.251 196 I HN 0.583 nan 8.210 nan 0.000 0.426 197 T N 3.138 117.387 114.554 -0.509 0.000 2.932 197 T HA 0.338 4.688 4.350 0.001 0.000 0.318 197 T C -0.637 173.990 174.700 -0.122 0.000 1.265 197 T CA -0.270 61.640 62.100 -0.317 0.000 1.036 197 T CB 1.648 70.336 68.868 -0.300 0.000 1.209 197 T HN 0.549 nan 8.240 nan 0.000 0.484 198 T N 3.894 118.412 114.554 -0.059 0.000 2.913 198 T HA 0.468 4.818 4.350 0.001 0.000 0.297 198 T C 0.244 174.953 174.700 0.015 0.000 1.029 198 T CA -0.197 61.894 62.100 -0.015 0.000 1.104 198 T CB 0.106 68.972 68.868 -0.004 0.000 0.964 198 T HN 0.450 nan 8.240 nan 0.000 0.532 199 I N 3.702 124.290 120.570 0.029 0.000 2.412 199 I HA 0.240 4.411 4.170 0.001 0.000 0.279 199 I C 0.082 176.232 176.117 0.056 0.000 1.063 199 I CA -0.492 60.836 61.300 0.047 0.000 1.193 199 I CB 0.418 38.446 38.000 0.046 0.000 1.370 199 I HN 0.380 nan 8.210 nan 0.000 0.479 200 L N 5.977 127.235 121.223 0.059 0.000 2.559 200 L HA 0.065 4.405 4.340 0.001 0.000 0.274 200 L C 1.448 178.372 176.870 0.090 0.000 1.205 200 L CA 0.841 55.718 54.840 0.061 0.000 0.907 200 L CB 0.143 42.234 42.059 0.053 0.000 1.153 200 L HN 0.968 nan 8.230 nan 0.000 0.490 201 G N 1.861 110.712 108.800 0.085 0.000 2.195 201 G HA2 -0.136 3.824 3.960 0.001 0.000 0.246 201 G HA3 -0.136 3.824 3.960 0.001 0.000 0.246 201 G C 0.713 175.709 174.900 0.161 0.000 0.984 201 G CA 0.012 45.182 45.100 0.116 0.000 0.633 201 G HN 1.439 nan 8.290 nan 0.000 0.525 202 G N -0.634 108.237 108.800 0.119 0.000 2.601 202 G HA2 -0.074 3.887 3.960 0.001 0.000 0.261 202 G HA3 -0.074 3.887 3.960 0.001 0.000 0.261 202 G C 0.195 175.146 174.900 0.086 0.000 1.289 202 G CA 0.168 45.325 45.100 0.094 0.000 0.920 202 G HN 1.311 nan 8.290 nan 0.000 0.571 203 L N 0.117 121.356 121.223 0.026 0.000 2.400 203 L HA 0.858 5.198 4.340 0.001 0.000 0.264 203 L C 0.303 177.173 176.870 0.000 0.000 1.061 203 L CA -0.752 54.016 54.840 -0.121 0.000 0.799 203 L CB 1.500 43.499 42.059 -0.100 0.000 1.240 203 L HN 1.045 nan 8.230 nan 0.000 0.461 204 Y N -1.419 118.877 120.300 -0.008 0.000 2.717 204 Y HA 0.387 4.937 4.550 0.000 0.000 0.345 204 Y C -3.064 172.835 175.900 -0.002 0.000 1.187 204 Y CA -2.682 55.409 58.100 -0.015 0.000 1.128 204 Y CB -0.089 38.364 38.460 -0.011 0.000 1.360 204 Y HN 0.261 nan 8.280 nan 0.000 0.467 205 P HA 0.112 nan 4.420 nan 0.000 0.262 205 P C 0.525 177.911 177.300 0.144 0.000 1.182 205 P CA 2.451 65.613 63.100 0.102 0.000 0.761 205 P CB 0.996 32.740 31.700 0.072 0.000 0.795 206 S N 0.632 116.354 115.700 0.037 0.000 2.659 206 S HA -0.214 4.256 4.470 0.001 0.000 0.264 206 S C 0.316 174.893 174.600 -0.039 0.000 1.310 206 S CA 0.755 58.974 58.200 0.032 0.000 1.262 206 S CB -2.018 61.242 63.200 0.100 0.000 1.548 206 S HN 0.575 nan 8.310 nan 0.000 0.657 207 K N 2.514 122.769 120.400 -0.242 0.000 2.368 207 K HA 0.673 4.993 4.320 0.001 0.000 0.282 207 K C -0.457 176.022 176.600 -0.201 0.000 1.035 207 K CA 0.452 56.481 56.287 -0.430 0.000 0.973 207 K CB 1.010 32.931 32.500 -0.965 0.000 0.957 207 K HN 0.362 nan 8.250 nan 0.000 0.474 208 S N 3.911 119.535 115.700 -0.126 0.000 2.503 208 S HA 0.634 5.104 4.470 0.001 0.000 0.301 208 S C -0.996 173.586 174.600 -0.029 0.000 1.087 208 S CA -0.733 57.425 58.200 -0.069 0.000 1.042 208 S CB 0.712 63.862 63.200 -0.083 0.000 1.043 208 S HN 0.476 nan 8.310 nan 0.000 0.489 209 I N 3.076 123.659 120.570 0.022 0.000 2.447 209 I HA 0.441 4.611 4.170 0.001 0.000 0.287 209 I C -0.858 175.336 176.117 0.128 0.000 1.023 209 I CA -0.155 61.186 61.300 0.068 0.000 1.083 209 I CB 1.331 39.385 38.000 0.089 0.000 1.245 209 I HN 0.432 nan 8.210 nan 0.000 0.434 210 L N 6.714 128.015 121.223 0.131 0.000 2.346 210 L HA 0.754 5.094 4.340 0.001 0.000 0.274 210 L C -1.107 175.875 176.870 0.187 0.000 1.007 210 L CA -0.889 54.087 54.840 0.227 0.000 0.818 210 L CB 1.623 43.797 42.059 0.192 0.000 1.284 210 L HN 0.315 nan 8.230 nan 0.000 0.424 211 L N 2.005 123.369 121.223 0.235 0.000 2.422 211 L HA 0.654 4.994 4.340 0.001 0.000 0.264 211 L C -0.295 176.622 176.870 0.078 0.000 0.984 211 L CA -0.136 54.779 54.840 0.124 0.000 0.819 211 L CB 2.345 44.514 42.059 0.183 0.000 1.330 211 L HN 0.693 nan 8.230 nan 0.000 0.410 212 S N 0.025 115.651 115.700 -0.123 0.000 2.548 212 S HA 1.036 5.507 4.470 0.001 0.000 0.286 212 S C -0.385 173.844 174.600 -0.619 0.000 1.098 212 S CA -0.183 57.804 58.200 -0.354 0.000 0.930 212 S CB 2.351 65.430 63.200 -0.201 0.000 1.070 212 S HN 1.097 nan 8.310 nan 0.000 0.480 213 G N 0.361 108.514 108.800 -1.079 0.000 2.427 213 G HA2 0.587 4.547 3.960 0.001 0.000 0.306 213 G HA3 0.587 4.547 3.960 0.001 0.000 0.306 213 G C -1.648 172.772 174.900 -0.800 0.000 1.280 213 G CA -0.594 43.997 45.100 -0.849 0.000 0.837 213 G HN 0.886 nan 8.290 nan 0.000 0.482 214 T N 0.200 114.566 114.554 -0.313 0.000 2.921 214 T HA 0.536 4.886 4.350 0.001 0.000 0.297 214 T C -0.273 174.471 174.700 0.074 0.000 1.013 214 T CA -0.338 61.728 62.100 -0.058 0.000 0.990 214 T CB 1.848 70.677 68.868 -0.065 0.000 1.023 214 T HN 0.586 nan 8.240 nan 0.000 0.447 215 V N 4.569 124.579 119.914 0.160 0.000 2.572 215 V HA 0.201 4.321 4.120 0.001 0.000 0.291 215 V C 0.741 176.773 176.094 -0.102 0.000 1.039 215 V CA -0.532 61.754 62.300 -0.024 0.000 1.055 215 V CB 0.279 32.050 31.823 -0.086 0.000 0.969 215 V HN 0.711 nan 8.190 nan 0.000 0.482 216 L N 6.871 128.016 121.223 -0.130 0.000 2.483 216 L HA 0.099 4.440 4.340 0.001 0.000 0.275 216 L C -1.052 175.733 176.870 -0.142 0.000 1.220 216 L CA -1.110 53.667 54.840 -0.105 0.000 0.833 216 L CB 0.107 42.122 42.059 -0.074 0.000 1.102 216 L HN 0.465 nan 8.230 nan 0.000 0.490 217 P HA -0.157 nan 4.420 nan 0.000 0.217 217 P C 0.404 177.640 177.300 -0.106 0.000 1.151 217 P CA 1.330 64.376 63.100 -0.089 0.000 0.849 217 P CB 0.252 31.921 31.700 -0.052 0.000 0.787 218 S N -1.896 113.747 115.700 -0.095 0.000 2.751 218 S HA 0.482 4.952 4.470 0.001 0.000 0.247 218 S C 0.280 174.834 174.600 -0.077 0.000 1.103 218 S CA -0.517 57.637 58.200 -0.076 0.000 1.090 218 S CB -0.001 63.178 63.200 -0.034 0.000 0.928 218 S HN 0.149 nan 8.310 nan 0.000 0.502 219 A N 1.289 124.011 122.820 -0.164 0.000 2.531 219 A HA 0.234 4.554 4.320 0.001 0.000 0.236 219 A C 1.223 178.842 177.584 0.058 0.000 1.062 219 A CA 0.209 52.182 52.037 -0.107 0.000 0.760 219 A CB 0.318 19.141 19.000 -0.296 0.000 0.995 219 A HN 0.339 nan 8.150 nan 0.000 0.501 220 Q N 0.818 120.725 119.800 0.177 0.000 2.287 220 Q HA 0.163 4.503 4.340 0.001 0.000 0.201 220 Q C 0.335 176.526 176.000 0.318 0.000 0.946 220 Q CA 1.160 57.093 55.803 0.216 0.000 0.868 220 Q CB 0.282 29.088 28.738 0.114 0.000 0.967 220 Q HN 0.837 nan 8.270 nan 0.000 0.516 221 R N -1.149 119.522 120.500 0.285 0.000 2.728 221 R HA 0.491 4.831 4.340 0.001 0.000 0.274 221 R C -1.301 175.166 176.300 0.277 0.000 1.030 221 R CA -0.618 55.594 56.100 0.187 0.000 0.876 221 R CB 1.555 31.864 30.300 0.016 0.000 1.259 221 R HN 0.042 nan 8.270 nan 0.000 0.468 222 F N -0.691 119.244 119.950 -0.025 0.000 2.686 222 F HA 0.635 5.162 4.527 0.000 0.000 0.311 222 F C -1.336 174.394 175.800 -0.117 0.000 1.128 222 F CA -0.838 57.125 58.000 -0.061 0.000 0.946 222 F CB 1.839 40.787 39.000 -0.086 0.000 1.336 222 F HN 0.563 nan 8.300 nan 0.000 0.457 223 H N 0.916 119.972 119.070 -0.023 0.000 3.016 223 H HA 0.721 5.278 4.556 0.001 0.000 0.362 223 H C -2.028 173.284 175.328 -0.028 0.000 1.233 223 H CA -1.258 54.632 56.048 -0.262 0.000 1.124 223 H CB 2.282 31.937 29.762 -0.179 0.000 1.850 223 H HN 0.853 nan 8.280 nan 0.000 0.549 224 I N 2.635 123.179 120.570 -0.043 0.000 2.439 224 I HA 0.205 4.376 4.170 0.001 0.000 0.285 224 I C -0.973 175.185 176.117 0.069 0.000 1.021 224 I CA -0.631 60.705 61.300 0.060 0.000 1.091 224 I CB 1.613 39.665 38.000 0.087 0.000 1.242 224 I HN 0.414 nan 8.210 nan 0.000 0.439 225 N N 7.323 126.138 118.700 0.191 0.000 2.314 225 N HA 0.606 5.346 4.740 0.001 0.000 0.304 225 N C -1.074 174.544 175.510 0.180 0.000 1.073 225 N CA -0.507 52.657 53.050 0.190 0.000 0.822 225 N CB 2.708 41.348 38.487 0.254 0.000 1.280 225 N HN 0.424 nan 8.380 nan 0.000 0.489 226 L N 1.722 123.070 121.223 0.209 0.000 2.294 226 L HA 0.527 4.868 4.340 0.001 0.000 0.283 226 L C -0.481 176.488 176.870 0.166 0.000 1.015 226 L CA -0.692 54.269 54.840 0.201 0.000 0.831 226 L CB 0.961 43.182 42.059 0.270 0.000 1.217 226 L HN 0.381 nan 8.230 nan 0.000 0.420 227 C N 1.152 120.520 119.300 0.114 0.000 2.486 227 C HA 0.688 5.149 4.460 0.001 0.000 0.348 227 C C 0.578 175.612 174.990 0.073 0.000 1.203 227 C CA -0.694 58.376 59.018 0.087 0.000 1.911 227 C CB 1.768 29.539 27.740 0.051 0.000 2.340 227 C HN 0.773 nan 8.230 nan 0.000 0.511 228 S N 0.327 116.071 115.700 0.072 0.000 2.746 228 S HA 0.567 5.037 4.470 0.001 0.000 0.273 228 S C 0.297 174.906 174.600 0.016 0.000 1.172 228 S CA 0.862 59.103 58.200 0.068 0.000 1.116 228 S CB 0.004 63.273 63.200 0.115 0.000 1.057 228 S HN 1.976 nan 8.310 nan 0.000 0.483 229 G N 5.176 113.957 108.800 -0.032 0.000 2.596 229 G HA2 -0.353 3.607 3.960 0.001 0.000 0.304 229 G HA3 -0.353 3.607 3.960 0.001 0.000 0.304 229 G C 0.455 175.246 174.900 -0.182 0.000 1.189 229 G CA 0.706 45.740 45.100 -0.109 0.000 0.986 229 G HN 0.821 nan 8.290 nan 0.000 0.548 230 N N 1.284 119.755 118.700 -0.380 0.000 2.279 230 N HA 0.214 4.955 4.740 0.001 0.000 0.226 230 N C 0.079 175.340 175.510 -0.415 0.000 1.126 230 N CA 0.219 53.050 53.050 -0.365 0.000 0.846 230 N CB -0.037 38.247 38.487 -0.338 0.000 1.050 230 N HN 0.589 nan 8.380 nan 0.000 0.502 231 H N -0.303 118.727 119.070 -0.066 0.000 2.670 231 H HA 0.383 4.940 4.556 0.000 0.000 0.361 231 H C -0.296 174.988 175.328 -0.073 0.000 1.169 231 H CA -0.632 55.361 56.048 -0.092 0.000 1.198 231 H CB 1.482 31.210 29.762 -0.058 0.000 1.700 231 H HN -0.081 nan 8.280 nan 0.000 0.542 232 I N 1.765 122.349 120.570 0.024 0.000 2.371 232 I HA 0.158 4.328 4.170 0.001 0.000 0.282 232 I C 1.319 177.502 176.117 0.110 0.000 1.031 232 I CA -0.291 61.027 61.300 0.030 0.000 1.180 232 I CB 0.653 38.613 38.000 -0.068 0.000 1.336 232 I HN 0.707 nan 8.210 nan 0.000 0.467 233 A N 6.313 129.238 122.820 0.175 0.000 1.930 233 A HA -0.069 4.251 4.320 0.001 0.000 0.217 233 A C 0.581 178.391 177.584 0.377 0.000 1.175 233 A CA 1.358 53.541 52.037 0.243 0.000 0.627 233 A CB 0.088 19.221 19.000 0.220 0.000 0.815 233 A HN 0.539 nan 8.150 nan 0.000 0.443 234 F N -0.786 119.242 119.950 0.129 0.000 2.607 234 F HA 0.541 5.068 4.527 0.000 0.000 0.322 234 F C -1.118 174.742 175.800 0.099 0.000 1.176 234 F CA -1.439 56.575 58.000 0.023 0.000 0.977 234 F CB 1.255 40.237 39.000 -0.029 0.000 1.242 234 F HN 0.194 nan 8.300 nan 0.000 0.465 235 H N 6.563 125.282 119.070 -0.584 0.000 2.638 235 H HA 0.604 5.161 4.556 0.001 0.000 0.317 235 H C -1.926 172.878 175.328 -0.873 0.000 1.006 235 H CA -0.750 55.017 56.048 -0.468 0.000 1.222 235 H CB 1.415 31.178 29.762 0.003 0.000 1.419 235 H HN 0.667 nan 8.280 nan 0.000 0.489 236 L N 5.570 126.146 121.223 -1.079 0.000 2.276 236 L HA 0.397 4.737 4.340 0.001 0.000 0.286 236 L C -0.930 175.418 176.870 -0.870 0.000 1.024 236 L CA -0.030 54.278 54.840 -0.887 0.000 0.826 236 L CB 0.634 42.380 42.059 -0.522 0.000 1.211 236 L HN 0.865 nan 8.230 nan 0.000 0.422 237 N N 6.281 124.458 118.700 -0.871 0.000 2.746 237 N HA 0.422 5.162 4.740 0.001 0.000 0.250 237 N C -2.709 172.355 175.510 -0.742 0.000 1.146 237 N CA -1.552 50.997 53.050 -0.835 0.000 0.828 237 N CB 1.379 39.377 38.487 -0.816 0.000 1.158 237 N HN 0.373 nan 8.380 nan 0.000 0.519 238 P HA 0.141 nan 4.420 nan 0.000 0.271 238 P C -1.054 175.733 177.300 -0.854 0.000 1.220 238 P CA 0.164 62.666 63.100 -0.997 0.000 0.768 238 P CB 0.637 31.397 31.700 -1.567 0.000 0.848 239 R N 2.949 123.023 120.500 -0.710 0.000 2.409 239 R HA 0.359 4.699 4.340 0.001 0.000 0.313 239 R C 0.081 176.059 176.300 -0.535 0.000 0.953 239 R CA -0.435 55.363 56.100 -0.504 0.000 0.849 239 R CB 0.832 30.956 30.300 -0.293 0.000 1.171 239 R HN 0.414 nan 8.270 nan 0.000 0.458 240 F N 1.059 120.983 119.950 -0.043 0.000 2.569 240 F HA -0.091 4.436 4.527 0.000 0.000 0.295 240 F C 2.186 177.978 175.800 -0.012 0.000 1.115 240 F CA 0.577 58.572 58.000 -0.009 0.000 1.450 240 F CB 0.105 39.115 39.000 0.016 0.000 1.107 240 F HN 0.562 nan 8.300 nan 0.000 0.563 241 D N 0.528 120.989 120.400 0.102 0.000 2.183 241 D HA -0.165 4.475 4.640 0.001 0.000 0.203 241 D C 1.124 177.428 176.300 0.005 0.000 0.969 241 D CA 1.293 55.326 54.000 0.054 0.000 0.842 241 D CB -0.525 40.295 40.800 0.034 0.000 0.957 241 D HN 0.395 nan 8.370 nan 0.000 0.484 242 E N -0.367 119.808 120.200 -0.042 0.000 2.481 242 E HA 0.013 4.363 4.350 0.001 0.000 0.198 242 E C -0.212 176.345 176.600 -0.071 0.000 1.027 242 E CA -0.265 56.098 56.400 -0.062 0.000 0.900 242 E CB -0.142 29.502 29.700 -0.092 0.000 0.993 242 E HN 0.109 nan 8.360 nan 0.000 0.482 243 N N 0.973 119.629 118.700 -0.074 0.000 2.696 243 N HA -0.231 4.509 4.740 0.001 0.000 0.256 243 N C -1.406 174.041 175.510 -0.105 0.000 1.031 243 N CA 0.815 53.824 53.050 -0.067 0.000 0.730 243 N CB -0.879 37.601 38.487 -0.012 0.000 0.894 243 N HN 0.312 nan 8.380 nan 0.000 0.544 244 A N -0.796 121.916 122.820 -0.180 0.000 2.602 244 A HA 0.765 5.085 4.320 0.001 0.000 0.290 244 A C -1.025 176.414 177.584 -0.242 0.000 1.114 244 A CA -0.322 51.611 52.037 -0.172 0.000 0.683 244 A CB 1.785 20.693 19.000 -0.153 0.000 1.281 244 A HN 0.445 nan 8.150 nan 0.000 0.416 245 V N 1.363 121.154 119.914 -0.206 0.000 2.325 245 V HA 0.403 4.523 4.120 0.001 0.000 0.280 245 V C -0.496 175.422 176.094 -0.294 0.000 1.016 245 V CA -0.483 61.667 62.300 -0.250 0.000 0.818 245 V CB 1.058 32.822 31.823 -0.098 0.000 1.019 245 V HN 0.656 nan 8.190 nan 0.000 0.434 246 V N 5.973 125.682 119.914 -0.343 0.000 2.465 246 V HA 0.558 4.679 4.120 0.001 0.000 0.279 246 V C 0.123 175.998 176.094 -0.365 0.000 1.045 246 V CA -0.584 61.528 62.300 -0.312 0.000 0.938 246 V CB 1.612 33.260 31.823 -0.291 0.000 0.986 246 V HN 0.826 nan 8.190 nan 0.000 0.467 247 R N 3.549 123.891 120.500 -0.264 0.000 2.621 247 R HA 0.683 5.024 4.340 0.001 0.000 0.292 247 R C -0.469 175.857 176.300 0.043 0.000 0.969 247 R CA -0.497 55.462 56.100 -0.234 0.000 0.887 247 R CB 1.507 31.706 30.300 -0.167 0.000 1.180 247 R HN 0.754 nan 8.270 nan 0.000 0.450 248 N N -0.561 118.194 118.700 0.093 0.000 3.179 248 N HA 0.462 5.203 4.740 0.001 0.000 0.250 248 N C -1.624 174.182 175.510 0.494 0.000 1.507 248 N CA -0.457 52.814 53.050 0.367 0.000 0.883 248 N CB 2.280 40.926 38.487 0.266 0.000 1.435 248 N HN 0.461 nan 8.380 nan 0.000 0.532 249 T N 0.810 115.687 114.554 0.539 0.000 2.893 249 T HA 0.401 4.751 4.350 0.001 0.000 0.293 249 T C -1.079 173.694 174.700 0.121 0.000 1.027 249 T CA -0.450 61.865 62.100 0.359 0.000 0.988 249 T CB 1.629 70.703 68.868 0.342 0.000 1.043 249 T HN 0.335 nan 8.240 nan 0.000 0.461 250 Q N 3.012 122.666 119.800 -0.243 0.000 2.357 250 Q HA 0.605 4.946 4.340 0.001 0.000 0.266 250 Q C -1.436 174.390 176.000 -0.289 0.000 1.021 250 Q CA -0.484 54.946 55.803 -0.621 0.000 0.784 250 Q CB 0.727 28.623 28.738 -1.403 0.000 1.243 250 Q HN 0.612 nan 8.270 nan 0.000 0.465 251 I N 3.641 124.078 120.570 -0.220 0.000 2.436 251 I HA 0.226 4.397 4.170 0.001 0.000 0.289 251 I C -0.486 175.543 176.117 -0.146 0.000 1.010 251 I CA -0.598 60.568 61.300 -0.224 0.000 1.098 251 I CB 1.909 39.761 38.000 -0.246 0.000 1.266 251 I HN 0.720 nan 8.210 nan 0.000 0.434 252 D N 4.665 125.052 120.400 -0.022 0.000 2.723 252 D HA -0.243 4.397 4.640 0.001 0.000 0.236 252 D C 0.547 176.824 176.300 -0.038 0.000 1.138 252 D CA 1.193 55.212 54.000 0.032 0.000 0.676 252 D CB -0.904 39.883 40.800 -0.021 0.000 1.069 252 D HN 0.922 nan 8.370 nan 0.000 0.430 253 N N -1.492 117.156 118.700 -0.086 0.000 2.828 253 N HA -0.228 4.512 4.740 0.001 0.000 0.248 253 N C -1.253 174.126 175.510 -0.219 0.000 1.044 253 N CA 1.541 54.487 53.050 -0.172 0.000 0.851 253 N CB -0.624 37.805 38.487 -0.096 0.000 1.136 253 N HN 0.287 nan 8.380 nan 0.000 0.572 254 S N 0.005 115.579 115.700 -0.210 0.000 2.449 254 S HA 0.449 4.919 4.470 0.001 0.000 0.310 254 S C -0.464 174.032 174.600 -0.174 0.000 1.096 254 S CA -0.610 57.506 58.200 -0.140 0.000 1.095 254 S CB 0.543 63.710 63.200 -0.055 0.000 1.007 254 S HN 0.315 nan 8.310 nan 0.000 0.474 255 W N 2.015 123.299 121.300 -0.027 0.000 2.218 255 W HA 0.514 5.174 4.660 0.000 0.000 0.326 255 W C 1.097 177.612 176.519 -0.006 0.000 1.276 255 W CA -0.253 57.075 57.345 -0.029 0.000 1.210 255 W CB 0.591 30.019 29.460 -0.053 0.000 1.143 255 W HN 0.861 nan 8.180 nan 0.000 0.563 256 G N 0.658 109.640 108.800 0.304 0.000 2.531 256 G HA2 0.227 4.187 3.960 0.001 0.000 0.253 256 G HA3 0.227 4.187 3.960 0.001 0.000 0.253 256 G C -0.528 174.471 174.900 0.164 0.000 1.439 256 G CA -0.676 44.536 45.100 0.185 0.000 1.056 256 G HN 0.398 nan 8.290 nan 0.000 0.555 257 S N -0.229 115.539 115.700 0.113 0.000 2.481 257 S HA 0.210 4.680 4.470 0.001 0.000 0.276 257 S C 0.297 174.948 174.600 0.085 0.000 1.247 257 S CA -0.336 57.908 58.200 0.073 0.000 1.053 257 S CB -0.021 63.205 63.200 0.042 0.000 0.925 257 S HN 0.401 nan 8.310 nan 0.000 0.491 258 E N 3.235 123.461 120.200 0.044 0.000 2.398 258 E HA 0.122 4.473 4.350 0.001 0.000 0.263 258 E C -0.286 176.325 176.600 0.018 0.000 1.046 258 E CA 0.154 56.566 56.400 0.021 0.000 0.908 258 E CB 0.551 30.218 29.700 -0.055 0.000 0.963 258 E HN 0.628 nan 8.360 nan 0.000 0.431 259 E N 1.688 121.901 120.200 0.023 0.000 2.155 259 E HA 0.238 4.588 4.350 0.001 0.000 0.264 259 E C -0.055 176.483 176.600 -0.103 0.000 0.886 259 E CA -0.281 56.115 56.400 -0.008 0.000 0.752 259 E CB 1.379 31.120 29.700 0.068 0.000 1.133 259 E HN 0.330 nan 8.360 nan 0.000 0.414 260 R N 0.787 121.226 120.500 -0.103 0.000 2.509 260 R HA 0.095 4.435 4.340 0.001 0.000 0.297 260 R C 0.421 176.656 176.300 -0.109 0.000 0.951 260 R CA -0.067 55.954 56.100 -0.132 0.000 1.103 260 R CB 0.781 31.017 30.300 -0.107 0.000 1.283 260 R HN 0.440 nan 8.270 nan 0.000 0.534 261 S N 1.140 116.793 115.700 -0.078 0.000 2.558 261 S HA 0.200 4.670 4.470 0.001 0.000 0.288 261 S C 0.122 174.701 174.600 -0.034 0.000 1.318 261 S CA 0.001 58.177 58.200 -0.040 0.000 1.056 261 S CB 0.687 63.882 63.200 -0.008 0.000 0.853 261 S HN 0.135 nan 8.310 nan 0.000 0.505 262 L N 3.168 124.387 121.223 -0.007 0.000 2.445 262 L HA 0.440 4.781 4.340 0.001 0.000 0.262 262 L C -1.478 175.406 176.870 0.023 0.000 0.974 262 L CA -1.705 53.145 54.840 0.017 0.000 0.822 262 L CB 2.560 44.620 42.059 0.002 0.000 1.339 262 L HN 0.575 nan 8.230 nan 0.000 0.409 263 P HA 0.057 nan 4.420 nan 0.000 0.240 263 P C -0.254 177.055 177.300 0.016 0.000 1.190 263 P CA 0.432 63.550 63.100 0.031 0.000 0.781 263 P CB 0.571 32.298 31.700 0.046 0.000 0.931 264 R N -1.725 118.778 120.500 0.006 0.000 2.909 264 R HA 0.459 4.799 4.340 0.001 0.000 0.262 264 R C -0.625 175.669 176.300 -0.009 0.000 1.095 264 R CA -1.124 54.974 56.100 -0.004 0.000 0.965 264 R CB 0.662 30.956 30.300 -0.012 0.000 1.300 264 R HN -0.338 nan 8.270 nan 0.000 0.442 265 K N 1.067 121.460 120.400 -0.012 0.000 2.355 265 K HA 0.048 4.368 4.320 0.001 0.000 0.270 265 K C 0.015 176.604 176.600 -0.017 0.000 1.003 265 K CA -0.377 55.904 56.287 -0.010 0.000 0.957 265 K CB 0.520 33.017 32.500 -0.005 0.000 0.939 265 K HN 0.609 nan 8.250 nan 0.000 0.482 266 M N 7.447 127.044 119.600 -0.006 0.000 2.394 266 M HA -0.019 4.461 4.480 0.001 0.000 0.394 266 M C -1.921 174.373 176.300 -0.011 0.000 1.611 266 M CA -0.549 54.754 55.300 0.004 0.000 0.941 266 M CB 0.633 33.246 32.600 0.021 0.000 2.094 266 M HN 0.484 nan 8.290 nan 0.000 0.485 267 P HA -0.013 nan 4.420 nan 0.000 0.227 267 P C -0.319 176.849 177.300 -0.221 0.000 1.161 267 P CA 0.821 63.788 63.100 -0.220 0.000 0.788 267 P CB 0.023 31.489 31.700 -0.391 0.000 0.822 268 F N 0.471 120.460 119.950 0.065 0.000 2.412 268 F HA 0.263 4.791 4.527 0.001 0.000 0.348 268 F C 0.787 176.795 175.800 0.347 0.000 1.102 268 F CA -0.388 57.727 58.000 0.190 0.000 1.196 268 F CB 0.840 39.957 39.000 0.195 0.000 1.144 268 F HN -0.340 nan 8.300 nan 0.000 0.541 269 V N 3.569 123.754 119.914 0.452 0.000 2.760 269 V HA 0.399 4.519 4.120 0.001 0.000 0.309 269 V C -0.087 176.033 176.094 0.042 0.000 1.077 269 V CA -1.433 61.024 62.300 0.262 0.000 0.910 269 V CB 2.035 33.941 31.823 0.139 0.000 1.008 269 V HN 0.604 nan 8.190 nan 0.000 0.424 270 R N 2.288 122.689 120.500 -0.165 0.000 2.537 270 R HA 0.317 4.657 4.340 0.001 0.000 0.281 270 R C 1.392 177.616 176.300 -0.126 0.000 0.988 270 R CA 1.247 57.160 56.100 -0.312 0.000 1.077 270 R CB 0.031 30.164 30.300 -0.279 0.000 0.932 270 R HN 1.266 nan 8.270 nan 0.000 0.409 271 G N 1.614 110.344 108.800 -0.117 0.000 2.189 271 G HA2 -0.360 3.601 3.960 0.001 0.000 0.267 271 G HA3 -0.360 3.601 3.960 0.001 0.000 0.267 271 G C 0.064 174.960 174.900 -0.005 0.000 0.975 271 G CA 0.517 45.587 45.100 -0.051 0.000 0.644 271 G HN 0.601 nan 8.290 nan 0.000 0.537 272 Q N 0.526 120.345 119.800 0.031 0.000 2.282 272 Q HA 0.646 4.987 4.340 0.001 0.000 0.260 272 Q C 0.175 176.257 176.000 0.137 0.000 0.964 272 Q CA -0.447 55.400 55.803 0.073 0.000 0.880 272 Q CB 1.070 29.860 28.738 0.087 0.000 1.286 272 Q HN 0.224 nan 8.270 nan 0.000 0.445 273 S N 2.857 118.600 115.700 0.072 0.000 2.585 273 S HA 0.474 4.944 4.470 0.001 0.000 0.273 273 S C -0.665 173.998 174.600 0.106 0.000 1.339 273 S CA -0.256 57.950 58.200 0.011 0.000 1.028 273 S CB 0.179 63.338 63.200 -0.067 0.000 0.906 273 S HN 0.485 nan 8.310 nan 0.000 0.528 274 F N -1.135 118.816 119.950 0.002 0.000 2.711 274 F HA 0.825 5.353 4.527 0.000 0.000 0.313 274 F C -0.680 175.117 175.800 -0.005 0.000 1.141 274 F CA -1.169 56.838 58.000 0.012 0.000 0.941 274 F CB 1.047 40.146 39.000 0.164 0.000 1.349 274 F HN 0.500 nan 8.300 nan 0.000 0.464 275 S N 0.656 116.463 115.700 0.178 0.000 2.549 275 S HA 0.870 5.340 4.470 0.001 0.000 0.280 275 S C -1.919 172.775 174.600 0.156 0.000 1.109 275 S CA -0.692 57.548 58.200 0.068 0.000 0.905 275 S CB 1.599 64.745 63.200 -0.090 0.000 1.081 275 S HN 0.904 nan 8.310 nan 0.000 0.477 276 V N 2.644 122.706 119.914 0.247 0.000 2.588 276 V HA 0.588 4.709 4.120 0.001 0.000 0.304 276 V C -1.391 174.886 176.094 0.305 0.000 1.042 276 V CA -0.483 61.953 62.300 0.226 0.000 0.877 276 V CB 1.686 33.755 31.823 0.411 0.000 0.996 276 V HN 0.936 nan 8.190 nan 0.000 0.425 277 W N 5.208 126.561 121.300 0.088 0.000 2.475 277 W HA 0.663 5.323 4.660 -0.000 0.000 0.320 277 W C -0.599 175.927 176.519 0.013 0.000 1.022 277 W CA -1.479 55.894 57.345 0.047 0.000 1.240 277 W CB 1.337 30.811 29.460 0.024 0.000 1.328 277 W HN 0.324 nan 8.180 nan 0.000 0.439 278 I N 5.291 125.998 120.570 0.228 0.000 2.355 278 I HA 0.230 4.400 4.170 0.001 0.000 0.288 278 I C -0.570 175.576 176.117 0.048 0.000 0.999 278 I CA -0.947 60.413 61.300 0.100 0.000 1.163 278 I CB 1.285 39.351 38.000 0.109 0.000 1.316 278 I HN 0.043 nan 8.210 nan 0.000 0.454 279 L N 7.912 129.142 121.223 0.012 0.000 2.305 279 L HA 0.489 4.829 4.340 0.001 0.000 0.284 279 L C -0.521 176.325 176.870 -0.039 0.000 1.013 279 L CA -0.125 54.706 54.840 -0.016 0.000 0.819 279 L CB 1.345 43.403 42.059 -0.002 0.000 1.227 279 L HN 0.725 nan 8.230 nan 0.000 0.417 280 C N 5.421 124.692 119.300 -0.048 0.000 2.369 280 C HA 0.681 5.142 4.460 0.001 0.000 0.358 280 C C 0.154 175.150 174.990 0.009 0.000 1.274 280 C CA -0.304 58.711 59.018 -0.006 0.000 1.935 280 C CB -0.203 27.514 27.740 -0.038 0.000 2.431 280 C HN 0.897 nan 8.230 nan 0.000 0.545 281 E N 2.347 122.578 120.200 0.051 0.000 2.370 281 E HA 0.493 4.843 4.350 0.001 0.000 0.259 281 E C 0.768 177.420 176.600 0.087 0.000 0.947 281 E CA -0.197 56.215 56.400 0.022 0.000 0.809 281 E CB 1.424 31.102 29.700 -0.037 0.000 1.300 281 E HN 0.697 nan 8.360 nan 0.000 0.419 282 A N 0.299 123.081 122.820 -0.064 0.000 1.902 282 A HA -0.175 4.145 4.320 0.001 0.000 0.217 282 A C 1.248 178.773 177.584 -0.099 0.000 1.181 282 A CA 1.581 53.511 52.037 -0.179 0.000 0.623 282 A CB -0.466 18.255 19.000 -0.466 0.000 0.818 282 A HN 0.453 nan 8.150 nan 0.000 0.443 283 H N -2.569 116.603 119.070 0.169 0.000 2.740 283 H HA 0.249 4.806 4.556 0.000 0.000 0.265 283 H C 0.591 175.836 175.328 -0.138 0.000 0.978 283 H CA 0.474 56.625 56.048 0.172 0.000 1.198 283 H CB -0.213 29.656 29.762 0.178 0.000 1.467 283 H HN 0.730 nan 8.280 nan 0.000 0.511 284 C N -0.846 118.217 119.300 -0.396 0.000 3.295 284 C HA 0.632 5.093 4.460 0.001 0.000 0.341 284 C C -1.004 173.644 174.990 -0.570 0.000 1.418 284 C CA -1.268 57.297 59.018 -0.754 0.000 1.240 284 C CB 0.925 28.309 27.740 -0.594 0.000 1.562 284 C HN 0.072 nan 8.230 nan 0.000 0.457 285 L N 1.609 122.586 121.223 -0.411 0.000 2.309 285 L HA 0.588 4.928 4.340 0.001 0.000 0.282 285 L C 0.010 176.775 176.870 -0.175 0.000 1.036 285 L CA -0.308 54.392 54.840 -0.234 0.000 0.806 285 L CB 1.394 43.238 42.059 -0.359 0.000 1.220 285 L HN 0.690 nan 8.230 nan 0.000 0.429 286 K N 2.704 123.034 120.400 -0.116 0.000 2.274 286 K HA 0.615 4.935 4.320 0.001 0.000 0.262 286 K C -1.284 175.248 176.600 -0.113 0.000 0.961 286 K CA -0.657 55.607 56.287 -0.037 0.000 0.833 286 K CB 2.563 35.085 32.500 0.037 0.000 1.102 286 K HN 0.236 nan 8.250 nan 0.000 0.436 287 V N 2.128 121.828 119.914 -0.357 0.000 2.448 287 V HA 0.591 4.711 4.120 0.001 0.000 0.295 287 V C -0.443 175.389 176.094 -0.436 0.000 1.025 287 V CA -0.829 61.195 62.300 -0.460 0.000 0.859 287 V CB 1.513 32.787 31.823 -0.914 0.000 0.988 287 V HN 0.916 nan 8.190 nan 0.000 0.431 288 A N 4.349 127.072 122.820 -0.161 0.000 2.356 288 A HA 0.951 5.271 4.320 0.001 0.000 0.323 288 A C -1.028 176.392 177.584 -0.274 0.000 1.119 288 A CA -0.636 51.289 52.037 -0.187 0.000 0.790 288 A CB 1.945 20.938 19.000 -0.011 0.000 1.273 288 A HN 0.673 nan 8.150 nan 0.000 0.452 289 V N 1.810 121.517 119.914 -0.344 0.000 2.588 289 V HA 0.404 4.525 4.120 0.001 0.000 0.304 289 V C -0.768 175.073 176.094 -0.420 0.000 1.042 289 V CA -0.373 61.705 62.300 -0.371 0.000 0.877 289 V CB 1.512 33.049 31.823 -0.476 0.000 0.996 289 V HN 1.013 nan 8.190 nan 0.000 0.425 290 D N 3.931 124.078 120.400 -0.423 0.000 2.708 290 D HA -0.185 4.455 4.640 0.001 0.000 0.236 290 D C 1.305 177.332 176.300 -0.456 0.000 1.146 290 D CA 1.814 55.595 54.000 -0.366 0.000 0.662 290 D CB -1.109 39.559 40.800 -0.220 0.000 1.059 290 D HN 1.504 nan 8.370 nan 0.000 0.428 291 G N -0.390 107.883 108.800 -0.879 0.000 2.184 291 G HA2 -0.364 3.596 3.960 0.001 0.000 0.264 291 G HA3 -0.364 3.596 3.960 0.001 0.000 0.264 291 G C 0.140 174.845 174.900 -0.325 0.000 0.975 291 G CA 0.702 45.310 45.100 -0.820 0.000 0.642 291 G HN 0.658 nan 8.290 nan 0.000 0.536 292 Q N -0.257 119.372 119.800 -0.284 0.000 2.321 292 Q HA 0.493 4.833 4.340 0.001 0.000 0.270 292 Q C -0.038 175.912 176.000 -0.083 0.000 1.032 292 Q CA -1.000 54.739 55.803 -0.108 0.000 0.784 292 Q CB 1.074 29.753 28.738 -0.098 0.000 1.264 292 Q HN 0.480 nan 8.270 nan 0.000 0.448 293 H N 2.999 122.028 119.070 -0.068 0.000 3.094 293 H HA -0.059 4.497 4.556 0.000 0.000 0.320 293 H C -0.081 175.194 175.328 -0.089 0.000 1.000 293 H CA 0.779 56.782 56.048 -0.074 0.000 1.413 293 H CB 0.721 30.462 29.762 -0.035 0.000 1.405 293 H HN 0.669 nan 8.280 nan 0.000 0.586 294 L N 5.459 126.242 121.223 -0.733 0.000 2.515 294 L HA 0.323 4.663 4.340 0.001 0.000 0.202 294 L C -0.687 175.941 176.870 -0.405 0.000 1.056 294 L CA 0.814 55.389 54.840 -0.442 0.000 0.847 294 L CB 0.196 42.102 42.059 -0.255 0.000 1.131 294 L HN 0.651 nan 8.230 nan 0.000 0.484 295 F N -2.209 117.382 119.950 -0.598 0.000 2.817 295 F HA 0.666 5.194 4.527 0.001 0.000 0.317 295 F C -1.165 174.579 175.800 -0.094 0.000 1.168 295 F CA -1.297 56.550 58.000 -0.255 0.000 0.911 295 F CB 0.569 39.533 39.000 -0.059 0.000 1.337 295 F HN -0.157 nan 8.300 nan 0.000 0.464 296 E N 0.166 120.589 120.200 0.371 0.000 2.244 296 E HA 0.423 4.773 4.350 0.001 0.000 0.266 296 E C -2.246 174.546 176.600 0.320 0.000 0.914 296 E CA -1.027 55.495 56.400 0.204 0.000 0.794 296 E CB 3.077 32.774 29.700 -0.005 0.000 1.210 296 E HN 0.669 nan 8.360 nan 0.000 0.414 297 Y N 1.878 122.171 120.300 -0.012 0.000 2.349 297 Y HA 0.258 4.808 4.550 0.000 0.000 0.324 297 Y C -1.430 174.375 175.900 -0.159 0.000 1.005 297 Y CA -0.838 57.272 58.100 0.018 0.000 1.240 297 Y CB 0.561 39.077 38.460 0.094 0.000 1.117 297 Y HN 0.495 nan 8.280 nan 0.000 0.463 298 Y N 4.850 124.994 120.300 -0.260 0.000 2.610 298 Y HA 0.049 4.600 4.550 0.001 0.000 0.332 298 Y C 0.882 176.665 175.900 -0.194 0.000 1.201 298 Y CA 0.324 58.288 58.100 -0.227 0.000 1.465 298 Y CB 0.188 38.550 38.460 -0.163 0.000 1.283 298 Y HN 0.486 nan 8.280 nan 0.000 0.563 299 H N 4.394 123.576 119.070 0.186 0.000 3.034 299 H HA 0.063 4.619 4.556 0.000 0.000 0.324 299 H C 0.690 176.101 175.328 0.138 0.000 1.015 299 H CA 0.620 56.775 56.048 0.178 0.000 1.429 299 H CB 0.769 30.625 29.762 0.155 0.000 1.429 299 H HN 0.745 nan 8.280 nan 0.000 0.585 300 R N 1.571 122.247 120.500 0.294 0.000 2.191 300 R HA 0.102 4.442 4.340 0.001 0.000 0.196 300 R C -0.002 176.387 176.300 0.148 0.000 0.991 300 R CA -0.131 56.077 56.100 0.179 0.000 1.075 300 R CB 0.544 30.955 30.300 0.184 0.000 1.040 300 R HN 0.143 nan 8.270 nan 0.000 0.526 301 L N 2.037 123.365 121.223 0.175 0.000 2.272 301 L HA 0.255 4.596 4.340 0.001 0.000 0.284 301 L C 0.786 177.699 176.870 0.072 0.000 1.045 301 L CA 0.149 55.048 54.840 0.099 0.000 0.842 301 L CB 1.075 43.196 42.059 0.103 0.000 1.224 301 L HN -0.044 nan 8.230 nan 0.000 0.430 302 R N 1.333 121.863 120.500 0.050 0.000 2.276 302 R HA 0.113 4.453 4.340 0.001 0.000 0.196 302 R C 0.411 176.691 176.300 -0.033 0.000 0.961 302 R CA -0.026 56.080 56.100 0.011 0.000 1.024 302 R CB 0.112 30.452 30.300 0.067 0.000 0.940 302 R HN 0.469 nan 8.270 nan 0.000 0.480 303 N N 2.128 120.823 118.700 -0.009 0.000 2.895 303 N HA 0.026 4.767 4.740 0.001 0.000 0.277 303 N C 0.988 176.487 175.510 -0.018 0.000 1.185 303 N CA 0.053 53.100 53.050 -0.004 0.000 1.106 303 N CB 0.235 38.732 38.487 0.016 0.000 1.422 303 N HN 0.184 nan 8.380 nan 0.000 0.521 304 L N 2.028 123.215 121.223 -0.060 0.000 2.034 304 L HA -0.188 4.153 4.340 0.001 0.000 0.217 304 L C -0.606 176.269 176.870 0.008 0.000 1.077 304 L CA 1.555 56.353 54.840 -0.070 0.000 0.769 304 L CB -1.655 40.345 42.059 -0.099 0.000 0.890 304 L HN 0.323 nan 8.230 nan 0.000 0.435 305 P HA -0.144 nan 4.420 nan 0.000 0.222 305 P C 1.529 178.860 177.300 0.052 0.000 1.147 305 P CA 1.586 64.727 63.100 0.070 0.000 0.790 305 P CB -0.190 31.546 31.700 0.061 0.000 0.780 306 T N -4.225 110.352 114.554 0.039 0.000 3.113 306 T HA 0.041 4.391 4.350 0.001 0.000 0.256 306 T C 0.899 175.627 174.700 0.048 0.000 1.131 306 T CA 0.267 62.392 62.100 0.042 0.000 1.074 306 T CB -0.580 68.315 68.868 0.044 0.000 0.944 306 T HN -0.131 nan 8.240 nan 0.000 0.516 307 I N 4.624 125.222 120.570 0.046 0.000 2.241 307 I HA 0.278 4.449 4.170 0.001 0.000 0.294 307 I C 0.204 176.352 176.117 0.051 0.000 1.145 307 I CA -0.453 60.881 61.300 0.056 0.000 1.261 307 I CB -0.686 37.348 38.000 0.057 0.000 1.475 307 I HN 0.405 nan 8.210 nan 0.000 0.533 308 N N 5.077 123.805 118.700 0.047 0.000 2.351 308 N HA 0.133 4.873 4.740 0.001 0.000 0.254 308 N C 0.044 175.573 175.510 0.031 0.000 1.241 308 N CA -0.434 52.641 53.050 0.041 0.000 0.883 308 N CB 0.717 39.227 38.487 0.039 0.000 1.202 308 N HN 0.472 nan 8.380 nan 0.000 0.512 309 R N 0.190 120.711 120.500 0.035 0.000 2.604 309 R HA 0.494 4.834 4.340 0.001 0.000 0.281 309 R C -1.929 174.393 176.300 0.037 0.000 1.020 309 R CA -0.841 55.270 56.100 0.018 0.000 0.899 309 R CB 1.295 31.598 30.300 0.005 0.000 1.205 309 R HN 0.156 nan 8.270 nan 0.000 0.450 310 L N 2.786 124.018 121.223 0.015 0.000 2.322 310 L HA 0.531 4.871 4.340 0.001 0.000 0.281 310 L C -1.244 175.629 176.870 0.005 0.000 1.014 310 L CA 0.078 54.945 54.840 0.045 0.000 0.815 310 L CB 1.819 43.919 42.059 0.068 0.000 1.247 310 L HN 0.677 nan 8.230 nan 0.000 0.421 311 E N 4.388 124.632 120.200 0.073 0.000 2.256 311 E HA 0.611 4.961 4.350 0.001 0.000 0.268 311 E C -1.519 175.154 176.600 0.120 0.000 0.877 311 E CA -0.876 55.571 56.400 0.078 0.000 0.757 311 E CB 2.676 32.452 29.700 0.127 0.000 1.183 311 E HN 0.392 nan 8.360 nan 0.000 0.418 312 V N 1.681 121.654 119.914 0.099 0.000 2.588 312 V HA 0.809 4.930 4.120 0.001 0.000 0.304 312 V C 0.196 176.237 176.094 -0.087 0.000 1.042 312 V CA -0.579 61.742 62.300 0.036 0.000 0.877 312 V CB 1.794 33.710 31.823 0.155 0.000 0.996 312 V HN 0.818 nan 8.190 nan 0.000 0.425 313 G N 1.536 110.062 108.800 -0.456 0.000 2.708 313 G HA2 0.877 4.838 3.960 0.001 0.000 0.289 313 G HA3 0.877 4.838 3.960 0.001 0.000 0.289 313 G C -0.259 174.501 174.900 -0.234 0.000 1.416 313 G CA 0.104 44.996 45.100 -0.347 0.000 0.829 313 G HN 1.550 nan 8.290 nan 0.000 0.480 314 G N -0.360 108.450 108.800 0.017 0.000 2.466 314 G HA2 0.025 3.986 3.960 0.001 0.000 0.316 314 G HA3 0.025 3.986 3.960 0.001 0.000 0.316 314 G C -0.828 174.132 174.900 0.099 0.000 1.270 314 G CA -0.050 45.125 45.100 0.124 0.000 0.982 314 G HN 0.751 nan 8.290 nan 0.000 0.506 315 D N 1.375 121.861 120.400 0.143 0.000 2.934 315 D HA 0.389 5.030 4.640 0.001 0.000 0.237 315 D C 0.965 177.250 176.300 -0.026 0.000 1.158 315 D CA 0.974 55.016 54.000 0.069 0.000 0.971 315 D CB -0.654 40.201 40.800 0.091 0.000 1.123 315 D HN 0.785 nan 8.370 nan 0.000 0.467 316 I N -3.508 117.009 120.570 -0.089 0.000 3.174 316 I HA 0.424 4.594 4.170 0.001 0.000 0.313 316 I C -0.871 175.192 176.117 -0.091 0.000 1.155 316 I CA -1.335 59.869 61.300 -0.160 0.000 0.977 316 I CB 2.455 40.232 38.000 -0.371 0.000 1.248 316 I HN -0.312 nan 8.210 nan 0.000 0.453 317 Q N 2.711 122.460 119.800 -0.086 0.000 2.372 317 Q HA 0.460 4.801 4.340 0.001 0.000 0.259 317 Q C -1.679 174.245 176.000 -0.127 0.000 0.993 317 Q CA -0.867 54.893 55.803 -0.071 0.000 0.854 317 Q CB 1.837 30.544 28.738 -0.052 0.000 1.231 317 Q HN 0.703 nan 8.270 nan 0.000 0.462 318 L N 4.734 125.880 121.223 -0.129 0.000 2.278 318 L HA 0.279 4.619 4.340 0.001 0.000 0.287 318 L C 0.759 177.467 176.870 -0.270 0.000 1.072 318 L CA 0.699 55.391 54.840 -0.248 0.000 0.819 318 L CB 1.133 43.029 42.059 -0.272 0.000 1.176 318 L HN 0.849 nan 8.230 nan 0.000 0.435 319 T N 0.763 115.124 114.554 -0.320 0.000 3.015 319 T HA 0.206 4.557 4.350 0.001 0.000 0.250 319 T C 0.540 175.150 174.700 -0.150 0.000 1.057 319 T CA 0.213 62.199 62.100 -0.191 0.000 1.066 319 T CB -0.245 68.470 68.868 -0.256 0.000 0.959 319 T HN 0.644 nan 8.240 nan 0.000 0.488 320 H N -0.671 118.089 119.070 -0.515 0.000 3.094 320 H HA 0.540 5.096 4.556 0.001 0.000 0.346 320 H C -2.346 172.725 175.328 -0.428 0.000 1.238 320 H CA -0.431 55.384 56.048 -0.389 0.000 1.209 320 H CB 2.324 31.993 29.762 -0.154 0.000 1.911 320 H HN 0.070 nan 8.280 nan 0.000 0.540 321 V N 3.588 122.934 119.914 -0.947 0.000 2.760 321 V HA 0.203 4.323 4.120 0.001 0.000 0.309 321 V C -0.677 175.153 176.094 -0.440 0.000 1.077 321 V CA -0.688 61.323 62.300 -0.481 0.000 0.910 321 V CB 1.985 33.674 31.823 -0.223 0.000 1.008 321 V HN 0.668 nan 8.190 nan 0.000 0.424 322 Q N 3.113 122.840 119.800 -0.121 0.000 2.320 322 Q HA 0.643 4.984 4.340 0.001 0.000 0.268 322 Q C -0.374 175.652 176.000 0.045 0.000 1.023 322 Q CA -0.273 55.532 55.803 0.004 0.000 0.744 322 Q CB 1.815 30.615 28.738 0.103 0.000 1.246 322 Q HN 1.003 nan 8.270 nan 0.000 0.462 323 T N 0.000 114.590 114.554 0.060 0.000 3.816 323 T HA 0.000 4.350 4.350 0.001 0.000 0.228 323 T CA 0.000 62.138 62.100 0.064 0.000 1.349 323 T CB 0.000 68.919 68.868 0.086 0.000 0.612 323 T HN 0.000 nan 8.240 nan 0.000 0.658