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 3ezz_1_B DATA FIRST_RESID 193 DATA SEQUENCE MGGPVEILPF LYLGSAYHAA RRDMLDALGI TALLNVSSDC PNHFEGHYQY DATA SEQUENCE KCIPVEDNHK ADISSWFMEA IEYIDAVKDC RGRVLVHSQA GISRSATICL DATA SEQUENCE AYLMMKKRVR LEEAFEFVKQ RRSIISPNFS FMGQLLQFES QVLA 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 193 M HA 0.000 nan 4.480 nan 0.000 0.227 193 M C 0.000 176.395 176.300 0.159 0.000 1.140 193 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 193 M CB 0.000 32.328 32.600 -0.454 0.000 1.302 194 G N 0.358 109.163 108.800 0.008 0.000 2.317 194 G HA2 0.301 4.261 3.960 0.000 0.000 0.227 194 G HA3 0.301 4.261 3.960 0.000 0.000 0.227 194 G C 1.163 176.003 174.900 -0.099 0.000 1.042 194 G CA 0.909 45.992 45.100 -0.029 0.000 0.623 194 G HN 2.737 nan 8.290 nan 0.000 0.509 195 G N -0.861 107.771 108.800 -0.280 0.000 2.525 195 G HA2 0.437 4.397 3.960 0.000 0.000 0.685 195 G HA3 0.437 4.397 3.960 0.000 0.000 0.685 195 G C -3.071 171.636 174.900 -0.321 0.000 1.285 195 G CA -0.021 44.814 45.100 -0.442 0.000 0.849 195 G HN 0.697 nan 8.290 nan 0.000 0.653 196 P HA 0.457 nan 4.420 nan 0.000 0.275 196 P C 0.102 177.492 177.300 0.151 0.000 1.227 196 P CA -0.481 62.692 63.100 0.121 0.000 0.781 196 P CB 1.298 33.108 31.700 0.183 0.000 0.906 197 V N 2.469 122.448 119.914 0.108 0.000 2.509 197 V HA 0.147 4.267 4.120 0.000 0.000 0.284 197 V C 0.724 176.703 176.094 -0.193 0.000 1.047 197 V CA -0.398 61.888 62.300 -0.022 0.000 0.952 197 V CB 0.978 32.764 31.823 -0.062 0.000 0.988 197 V HN 0.540 nan 8.190 nan 0.000 0.469 198 E N 3.949 123.885 120.200 -0.441 0.000 2.003 198 E HA 0.122 4.472 4.350 0.000 0.000 0.279 198 E C 0.327 176.600 176.600 -0.545 0.000 1.132 198 E CA -0.507 55.286 56.400 -1.012 0.000 0.888 198 E CB 0.573 29.701 29.700 -0.953 0.000 1.056 198 E HN 0.554 nan 8.360 nan 0.000 0.399 199 I N 4.098 124.412 120.570 -0.428 0.000 2.162 199 I HA -0.063 4.107 4.170 0.000 0.000 0.238 199 I C 1.157 177.202 176.117 -0.120 0.000 1.076 199 I CA 1.075 62.272 61.300 -0.172 0.000 1.353 199 I CB -0.621 37.332 38.000 -0.078 0.000 1.063 199 I HN 0.536 nan 8.210 nan 0.000 0.408 200 L N -0.532 120.498 121.223 -0.321 0.000 2.333 200 L HA 0.270 4.610 4.340 0.000 0.000 0.263 200 L C -1.660 174.994 176.870 -0.360 0.000 1.014 200 L CA -1.576 53.056 54.840 -0.346 0.000 0.820 200 L CB 2.091 43.726 42.059 -0.706 0.000 1.352 200 L HN -0.214 nan 8.230 nan 0.000 0.421 201 P HA -0.211 nan 4.420 nan 0.000 0.217 201 P C 0.651 178.088 177.300 0.228 0.000 1.148 201 P CA 1.709 64.862 63.100 0.087 0.000 0.834 201 P CB 0.052 31.870 31.700 0.198 0.000 0.783 202 F N -4.006 116.021 119.950 0.128 0.000 2.682 202 F HA 0.480 5.007 4.527 0.000 0.000 0.308 202 F C 0.095 175.978 175.800 0.138 0.000 1.093 202 F CA -0.923 57.158 58.000 0.135 0.000 1.244 202 F CB -0.179 38.854 39.000 0.056 0.000 1.052 202 F HN -0.284 nan 8.300 nan 0.000 0.573 203 L N 1.490 122.423 121.223 -0.483 0.000 2.376 203 L HA 0.596 4.936 4.340 0.000 0.000 0.275 203 L C -1.922 174.868 176.870 -0.134 0.000 0.987 203 L CA -1.067 53.560 54.840 -0.354 0.000 0.828 203 L CB 1.061 42.680 42.059 -0.734 0.000 1.249 203 L HN 0.092 nan 8.230 nan 0.000 0.409 204 Y N 4.456 124.683 120.300 -0.123 0.000 2.524 204 Y HA 0.717 5.268 4.550 0.000 0.000 0.344 204 Y C -0.739 175.156 175.900 -0.009 0.000 1.012 204 Y CA -0.929 57.139 58.100 -0.054 0.000 1.068 204 Y CB 2.164 40.610 38.460 -0.023 0.000 1.249 204 Y HN 0.527 nan 8.280 nan 0.000 0.468 205 L N 1.626 122.935 121.223 0.144 0.000 2.346 205 L HA 0.982 5.322 4.340 0.000 0.000 0.276 205 L C -0.272 176.706 176.870 0.181 0.000 1.006 205 L CA -0.000 54.915 54.840 0.125 0.000 0.817 205 L CB 1.553 43.645 42.059 0.054 0.000 1.272 205 L HN 0.736 nan 8.230 nan 0.000 0.421 206 G N 1.447 110.365 108.800 0.197 0.000 2.682 206 G HA2 0.493 4.453 3.960 0.000 0.000 0.303 206 G HA3 0.493 4.453 3.960 0.000 0.000 0.303 206 G C -1.761 173.156 174.900 0.028 0.000 1.341 206 G CA -0.146 45.091 45.100 0.228 0.000 0.784 206 G HN 0.703 nan 8.290 nan 0.000 0.497 207 S N -1.320 114.151 115.700 -0.381 0.000 2.687 207 S HA 0.581 5.052 4.470 0.000 0.000 0.283 207 S C 1.604 176.071 174.600 -0.222 0.000 1.170 207 S CA 0.600 58.575 58.200 -0.375 0.000 1.008 207 S CB 1.335 64.144 63.200 -0.651 0.000 1.026 207 S HN 1.595 nan 8.310 nan 0.000 0.541 208 A N 1.901 124.692 122.820 -0.049 0.000 2.066 208 A HA 0.049 4.369 4.320 0.000 0.000 0.218 208 A C 1.715 179.278 177.584 -0.036 0.000 1.157 208 A CA 1.123 53.145 52.037 -0.026 0.000 0.670 208 A CB -1.010 18.057 19.000 0.112 0.000 0.804 208 A HN 0.966 nan 8.150 nan 0.000 0.453 209 Y N 0.240 120.460 120.300 -0.133 0.000 2.181 209 Y HA -0.285 4.265 4.550 0.001 0.000 0.288 209 Y C 2.350 178.279 175.900 0.048 0.000 1.146 209 Y CA 2.350 60.425 58.100 -0.041 0.000 1.164 209 Y CB -0.387 38.047 38.460 -0.042 0.000 0.982 209 Y HN 0.585 nan 8.280 nan 0.000 0.515 210 H N -1.133 118.024 119.070 0.144 0.000 2.357 210 H HA -0.068 4.488 4.556 0.000 0.000 0.301 210 H C 2.305 177.563 175.328 -0.117 0.000 1.082 210 H CA 0.392 56.459 56.048 0.032 0.000 1.342 210 H CB -0.125 29.649 29.762 0.020 0.000 1.389 210 H HN 0.465 nan 8.280 nan 0.000 0.511 211 A N 1.231 123.978 122.820 -0.121 0.000 2.024 211 A HA -0.089 4.231 4.320 0.000 0.000 0.220 211 A C 2.339 179.975 177.584 0.087 0.000 1.164 211 A CA 1.354 53.272 52.037 -0.198 0.000 0.643 211 A CB -0.540 18.102 19.000 -0.597 0.000 0.806 211 A HN 0.470 nan 8.150 nan 0.000 0.451 212 A N -1.235 121.626 122.820 0.068 0.000 2.275 212 A HA 0.221 4.541 4.320 0.000 0.000 0.212 212 A C 0.769 178.409 177.584 0.094 0.000 1.201 212 A CA -0.229 51.907 52.037 0.166 0.000 0.843 212 A CB 0.092 19.058 19.000 -0.056 0.000 0.873 212 A HN 0.222 nan 8.150 nan 0.000 0.492 213 R N 0.346 120.822 120.500 -0.039 0.000 2.272 213 R HA 0.355 4.695 4.340 0.000 0.000 0.323 213 R C 0.374 176.534 176.300 -0.232 0.000 1.002 213 R CA -0.333 55.689 56.100 -0.130 0.000 0.900 213 R CB 0.523 30.764 30.300 -0.098 0.000 1.151 213 R HN 0.391 nan 8.270 nan 0.000 0.507 214 R N 1.031 121.311 120.500 -0.367 0.000 2.073 214 R HA -0.178 4.162 4.340 0.000 0.000 0.234 214 R C 1.171 177.346 176.300 -0.209 0.000 1.134 214 R CA 2.328 58.179 56.100 -0.415 0.000 0.952 214 R CB 0.067 30.072 30.300 -0.491 0.000 0.850 214 R HN 0.588 nan 8.270 nan 0.000 0.433 215 D N 0.319 120.623 120.400 -0.162 0.000 2.116 215 D HA -0.254 4.386 4.640 0.000 0.000 0.193 215 D C 1.757 177.998 176.300 -0.099 0.000 0.998 215 D CA 1.719 55.655 54.000 -0.106 0.000 0.836 215 D CB -0.494 40.256 40.800 -0.082 0.000 0.951 215 D HN 0.238 nan 8.370 nan 0.000 0.449 216 M N -0.375 119.159 119.600 -0.111 0.000 2.132 216 M HA -0.021 4.459 4.480 0.000 0.000 0.263 216 M C 2.421 178.639 176.300 -0.138 0.000 1.065 216 M CA 1.090 56.321 55.300 -0.114 0.000 1.122 216 M CB -0.213 32.318 32.600 -0.116 0.000 1.365 216 M HN 0.016 nan 8.290 nan 0.000 0.411 217 L N -0.178 120.943 121.223 -0.171 0.000 2.017 217 L HA -0.253 4.087 4.340 0.000 0.000 0.208 217 L C 1.955 178.765 176.870 -0.099 0.000 1.073 217 L CA 1.090 55.812 54.840 -0.196 0.000 0.745 217 L CB -0.818 41.014 42.059 -0.378 0.000 0.894 217 L HN 0.292 nan 8.230 nan 0.000 0.432 218 D N 0.011 120.385 120.400 -0.043 0.000 2.224 218 D HA -0.076 4.564 4.640 0.000 0.000 0.205 218 D C 2.220 178.493 176.300 -0.045 0.000 0.965 218 D CA 1.265 55.260 54.000 -0.008 0.000 0.852 218 D CB 0.041 40.838 40.800 -0.005 0.000 0.947 218 D HN 0.307 nan 8.370 nan 0.000 0.494 219 A N 0.546 123.328 122.820 -0.064 0.000 1.969 219 A HA -0.058 4.262 4.320 0.000 0.000 0.218 219 A C 2.181 179.726 177.584 -0.064 0.000 1.169 219 A CA 0.749 52.752 52.037 -0.057 0.000 0.635 219 A CB -0.452 18.513 19.000 -0.058 0.000 0.810 219 A HN 0.206 nan 8.150 nan 0.000 0.445 220 L N -1.527 119.631 121.223 -0.108 0.000 2.585 220 L HA 0.203 4.543 4.340 0.000 0.000 0.226 220 L C 1.486 178.242 176.870 -0.189 0.000 1.113 220 L CA 0.491 55.231 54.840 -0.166 0.000 0.876 220 L CB -0.019 41.855 42.059 -0.310 0.000 1.072 220 L HN 0.569 nan 8.230 nan 0.000 0.468 221 G N 1.378 110.107 108.800 -0.118 0.000 2.225 221 G HA2 -0.243 3.717 3.960 0.000 0.000 0.264 221 G HA3 -0.243 3.717 3.960 0.000 0.000 0.264 221 G C 0.180 175.020 174.900 -0.100 0.000 1.060 221 G CA -0.305 44.750 45.100 -0.076 0.000 0.833 221 G HN 0.138 nan 8.290 nan 0.000 0.498 222 I N 1.114 121.607 120.570 -0.129 0.000 2.588 222 I HA 0.230 4.400 4.170 0.000 0.000 0.283 222 I C 1.807 177.958 176.117 0.058 0.000 1.119 222 I CA 1.112 62.340 61.300 -0.119 0.000 1.419 222 I CB 0.877 38.770 38.000 -0.179 0.000 1.394 222 I HN 0.397 nan 8.210 nan 0.000 0.562 223 T N 1.992 116.578 114.554 0.053 0.000 2.999 223 T HA 0.439 4.790 4.350 0.000 0.000 0.247 223 T C 0.539 175.311 174.700 0.119 0.000 1.012 223 T CA 0.234 62.394 62.100 0.099 0.000 1.048 223 T CB 0.495 69.382 68.868 0.032 0.000 1.020 223 T HN 0.629 nan 8.240 nan 0.000 0.478 224 A N 0.613 123.471 122.820 0.064 0.000 2.430 224 A HA 0.823 5.144 4.320 0.000 0.000 0.300 224 A C -1.777 175.839 177.584 0.054 0.000 1.124 224 A CA -0.842 51.236 52.037 0.069 0.000 0.766 224 A CB 1.374 20.403 19.000 0.050 0.000 1.328 224 A HN 0.302 nan 8.150 nan 0.000 0.424 225 L N 0.315 121.578 121.223 0.067 0.000 2.431 225 L HA 0.567 4.907 4.340 0.000 0.000 0.266 225 L C -1.032 175.960 176.870 0.204 0.000 0.978 225 L CA -0.248 54.652 54.840 0.101 0.000 0.822 225 L CB 1.961 43.998 42.059 -0.035 0.000 1.310 225 L HN 0.583 nan 8.230 nan 0.000 0.409 226 L N 3.687 125.009 121.223 0.166 0.000 2.337 226 L HA 0.467 4.808 4.340 0.000 0.000 0.269 226 L C -0.170 176.569 176.870 -0.218 0.000 1.018 226 L CA -0.088 54.761 54.840 0.015 0.000 0.876 226 L CB 0.533 42.658 42.059 0.109 0.000 1.236 226 L HN 0.560 nan 8.230 nan 0.000 0.436 227 N N 4.145 122.685 118.700 -0.267 0.000 2.406 227 N HA 0.003 4.743 4.740 0.000 0.000 0.269 227 N C -0.019 175.265 175.510 -0.377 0.000 1.210 227 N CA 0.046 52.803 53.050 -0.488 0.000 0.966 227 N CB 0.769 39.144 38.487 -0.187 0.000 1.293 227 N HN 0.464 nan 8.380 nan 0.000 0.491 228 V N 2.486 122.168 119.914 -0.387 0.000 3.292 228 V HA 0.038 4.159 4.120 0.000 0.000 0.372 228 V C 0.927 176.892 176.094 -0.214 0.000 1.249 228 V CA -0.059 62.080 62.300 -0.269 0.000 1.378 228 V CB -1.427 30.292 31.823 -0.173 0.000 1.245 228 V HN 0.664 nan 8.190 nan 0.000 0.467 229 S N -0.451 115.123 115.700 -0.209 0.000 2.841 229 S HA 0.527 4.997 4.470 0.000 0.000 0.318 229 S C 0.833 175.335 174.600 -0.162 0.000 1.127 229 S CA 0.183 58.303 58.200 -0.132 0.000 0.883 229 S CB 1.953 65.116 63.200 -0.061 0.000 1.271 229 S HN 0.325 nan 8.310 nan 0.000 0.567 230 S N -0.672 114.958 115.700 -0.116 0.000 2.520 230 S HA 0.237 4.707 4.470 0.000 0.000 0.219 230 S C 0.116 174.661 174.600 -0.093 0.000 1.028 230 S CA 0.130 58.257 58.200 -0.121 0.000 0.921 230 S CB -0.251 62.892 63.200 -0.096 0.000 0.844 230 S HN 0.795 nan 8.310 nan 0.000 0.495 231 D N -0.021 120.336 120.400 -0.072 0.000 2.525 231 D HA 0.166 4.806 4.640 0.000 0.000 0.231 231 D C 0.134 176.395 176.300 -0.065 0.000 1.216 231 D CA -0.354 53.607 54.000 -0.065 0.000 0.813 231 D CB -0.542 40.231 40.800 -0.045 0.000 1.108 231 D HN 0.347 nan 8.370 nan 0.000 0.524 232 C N 3.096 122.368 119.300 -0.047 0.000 2.638 232 C HA 0.242 4.702 4.460 0.000 0.000 0.410 232 C C -1.916 173.003 174.990 -0.118 0.000 1.404 232 C CA -0.768 58.235 59.018 -0.025 0.000 1.651 232 C CB -0.295 27.491 27.740 0.076 0.000 2.495 232 C HN 0.065 nan 8.230 nan 0.000 0.606 233 P HA 0.184 nan 4.420 nan 0.000 0.273 233 P C -0.897 176.029 177.300 -0.625 0.000 1.250 233 P CA 0.185 62.990 63.100 -0.492 0.000 0.793 233 P CB 0.395 31.664 31.700 -0.718 0.000 1.011 234 N N 0.112 118.386 118.700 -0.709 0.000 2.904 234 N HA 0.120 4.860 4.740 0.000 0.000 0.257 234 N C 0.742 175.769 175.510 -0.805 0.000 1.363 234 N CA -0.341 52.170 53.050 -0.898 0.000 0.856 234 N CB 0.190 37.934 38.487 -1.238 0.000 1.166 234 N HN 0.474 nan 8.380 nan 0.000 0.499 235 H N 0.800 119.522 119.070 -0.579 0.000 2.352 235 H HA -0.116 4.440 4.556 0.000 0.000 0.299 235 H C 0.333 175.269 175.328 -0.653 0.000 1.097 235 H CA 1.253 56.849 56.048 -0.754 0.000 1.311 235 H CB 0.057 29.093 29.762 -1.211 0.000 1.377 235 H HN 0.479 nan 8.280 nan 0.000 0.504 236 F N 1.440 121.606 119.950 0.360 0.000 2.986 236 F HA 0.206 4.733 4.527 0.000 0.000 0.297 236 F C 1.467 177.627 175.800 0.598 0.000 1.210 236 F CA -0.483 57.824 58.000 0.511 0.000 1.346 236 F CB 0.298 39.697 39.000 0.665 0.000 1.007 236 F HN -0.138 nan 8.300 nan 0.000 0.512 237 E N 1.128 121.499 120.200 0.284 0.000 2.169 237 E HA -0.230 4.121 4.350 0.000 0.000 0.202 237 E C 2.353 179.120 176.600 0.278 0.000 1.016 237 E CA 1.549 58.062 56.400 0.189 0.000 0.817 237 E CB -0.298 29.385 29.700 -0.028 0.000 0.736 237 E HN 0.657 nan 8.360 nan 0.000 0.462 238 G N -0.550 108.374 108.800 0.207 0.000 2.421 238 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 238 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 238 G C 1.016 175.780 174.900 -0.227 0.000 1.143 238 G CA 0.715 45.788 45.100 -0.046 0.000 0.784 238 G HN 0.337 nan 8.290 nan 0.000 0.541 239 H N -2.158 116.992 119.070 0.134 0.000 2.654 239 H HA 0.336 4.892 4.556 0.001 0.000 0.264 239 H C -0.439 174.657 175.328 -0.388 0.000 0.954 239 H CA -0.104 55.841 56.048 -0.173 0.000 1.199 239 H CB 0.335 29.876 29.762 -0.370 0.000 1.446 239 H HN 0.363 nan 8.280 nan 0.000 0.516 240 Y N 0.308 120.752 120.300 0.240 0.000 2.499 240 Y HA 0.330 4.880 4.550 0.000 0.000 0.347 240 Y C 0.040 175.934 175.900 -0.010 0.000 0.987 240 Y CA -1.260 56.848 58.100 0.013 0.000 1.044 240 Y CB 1.430 39.770 38.460 -0.200 0.000 1.245 240 Y HN -0.086 nan 8.280 nan 0.000 0.461 241 Q N 1.717 121.592 119.800 0.125 0.000 2.296 241 Q HA 0.257 4.597 4.340 0.000 0.000 0.262 241 Q C -1.708 174.389 176.000 0.161 0.000 0.981 241 Q CA -0.116 55.800 55.803 0.188 0.000 0.905 241 Q CB 0.568 29.416 28.738 0.183 0.000 1.186 241 Q HN 0.653 nan 8.270 nan 0.000 0.399 242 Y N 2.107 122.542 120.300 0.225 0.000 2.429 242 Y HA 0.436 4.986 4.550 0.000 0.000 0.342 242 Y C -0.257 175.629 175.900 -0.023 0.000 1.004 242 Y CA -0.845 57.337 58.100 0.136 0.000 1.075 242 Y CB 1.778 40.290 38.460 0.086 0.000 1.214 242 Y HN 0.389 nan 8.280 nan 0.000 0.455 243 K N 2.003 122.359 120.400 -0.075 0.000 2.507 243 K HA 0.579 4.899 4.320 0.000 0.000 0.251 243 K C -1.813 174.624 176.600 -0.273 0.000 0.943 243 K CA -0.394 55.634 56.287 -0.431 0.000 0.794 243 K CB 1.361 32.964 32.500 -1.494 0.000 1.188 243 K HN 0.764 nan 8.250 nan 0.000 0.428 244 C N 5.503 124.682 119.300 -0.201 0.000 2.376 244 C HA 0.700 5.160 4.460 0.000 0.000 0.335 244 C C -0.456 174.365 174.990 -0.282 0.000 1.229 244 C CA -0.791 58.104 59.018 -0.206 0.000 1.867 244 C CB -0.209 27.436 27.740 -0.158 0.000 2.319 244 C HN 0.861 nan 8.230 nan 0.000 0.515 245 I N 6.801 127.124 120.570 -0.412 0.000 2.782 245 I HA 0.232 4.403 4.170 0.000 0.000 0.279 245 I C -1.978 173.635 176.117 -0.841 0.000 1.247 245 I CA -1.336 59.507 61.300 -0.762 0.000 1.062 245 I CB 1.354 39.004 38.000 -0.584 0.000 1.421 245 I HN 0.539 nan 8.210 nan 0.000 0.558 246 P HA 0.003 nan 4.420 nan 0.000 0.245 246 P C -0.399 176.632 177.300 -0.447 0.000 1.347 246 P CA 0.569 63.383 63.100 -0.477 0.000 1.314 246 P CB 0.150 31.673 31.700 -0.295 0.000 1.679 247 V N 2.859 122.557 119.914 -0.360 0.000 3.001 247 V HA 0.444 4.564 4.120 0.000 0.000 0.314 247 V C 0.220 176.273 176.094 -0.069 0.000 1.099 247 V CA -0.848 61.320 62.300 -0.220 0.000 0.989 247 V CB 2.692 34.344 31.823 -0.286 0.000 1.040 247 V HN 0.209 nan 8.190 nan 0.000 0.434 248 E N 0.682 120.899 120.200 0.029 0.000 2.221 248 E HA 0.337 4.687 4.350 0.000 0.000 0.268 248 E C -1.112 175.586 176.600 0.163 0.000 0.933 248 E CA -0.731 55.705 56.400 0.060 0.000 0.809 248 E CB 1.887 31.606 29.700 0.032 0.000 1.190 248 E HN 0.710 nan 8.360 nan 0.000 0.406 249 D N 1.509 121.959 120.400 0.083 0.000 2.608 249 D HA 0.109 4.750 4.640 0.000 0.000 0.224 249 D C -0.569 175.683 176.300 -0.080 0.000 1.123 249 D CA 0.150 54.151 54.000 0.001 0.000 1.030 249 D CB -0.224 40.551 40.800 -0.041 0.000 1.093 249 D HN 0.135 nan 8.370 nan 0.000 0.497 250 N N -0.139 118.542 118.700 -0.030 0.000 2.815 250 N HA 0.202 4.943 4.740 0.000 0.000 0.315 250 N C 0.889 176.401 175.510 0.003 0.000 1.320 250 N CA -0.444 52.604 53.050 -0.004 0.000 0.846 250 N CB 1.032 39.472 38.487 -0.079 0.000 1.344 250 N HN 0.371 nan 8.380 nan 0.000 0.593 251 H N -0.788 118.282 119.070 0.000 0.000 2.729 251 H HA 0.295 4.851 4.556 0.000 0.000 0.263 251 H C -0.011 175.385 175.328 0.114 0.000 0.961 251 H CA 0.290 56.370 56.048 0.052 0.000 1.217 251 H CB 0.499 30.286 29.762 0.040 0.000 1.447 251 H HN 0.313 nan 8.280 nan 0.000 0.496 252 K N 1.433 121.578 120.400 -0.424 0.000 2.520 252 K HA 0.440 4.760 4.320 0.000 0.000 0.205 252 K C -0.018 176.555 176.600 -0.046 0.000 1.035 252 K CA 0.016 56.154 56.287 -0.248 0.000 1.188 252 K CB 0.697 32.976 32.500 -0.368 0.000 0.894 252 K HN 0.197 nan 8.250 nan 0.000 0.497 253 A N 1.589 124.468 122.820 0.098 0.000 2.303 253 A HA 0.196 4.516 4.320 0.000 0.000 0.320 253 A C -1.016 176.647 177.584 0.131 0.000 1.192 253 A CA -0.680 51.456 52.037 0.164 0.000 0.821 253 A CB 0.760 19.960 19.000 0.334 0.000 1.188 253 A HN 0.163 nan 8.150 nan 0.000 0.492 254 D N 2.888 123.321 120.400 0.055 0.000 2.767 254 D HA 0.151 4.791 4.640 0.000 0.000 0.241 254 D C 0.681 176.939 176.300 -0.070 0.000 1.187 254 D CA -0.219 53.772 54.000 -0.015 0.000 0.999 254 D CB -0.261 40.529 40.800 -0.015 0.000 1.042 254 D HN 0.456 nan 8.370 nan 0.000 0.510 255 I N 0.932 121.332 120.570 -0.283 0.000 2.614 255 I HA -0.222 3.948 4.170 0.000 0.000 0.258 255 I C 1.848 177.494 176.117 -0.786 0.000 1.189 255 I CA 0.944 61.989 61.300 -0.426 0.000 1.462 255 I CB 0.103 37.599 38.000 -0.841 0.000 1.092 255 I HN 0.329 nan 8.210 nan 0.000 0.442 256 S N 0.440 115.555 115.700 -0.975 0.000 2.370 256 S HA -0.239 4.231 4.470 0.000 0.000 0.226 256 S C 2.195 176.218 174.600 -0.961 0.000 1.033 256 S CA 1.398 58.637 58.200 -1.602 0.000 1.011 256 S CB -1.119 61.752 63.200 -0.547 0.000 0.852 256 S HN 0.665 nan 8.310 nan 0.000 0.457 257 S N 1.727 117.124 115.700 -0.504 0.000 2.372 257 S HA -0.212 4.258 4.470 0.000 0.000 0.227 257 S C 1.489 175.828 174.600 -0.436 0.000 1.044 257 S CA 1.464 59.394 58.200 -0.450 0.000 1.050 257 S CB -1.475 61.384 63.200 -0.568 0.000 0.901 257 S HN 0.828 nan 8.310 nan 0.000 0.447 258 W N 0.767 121.869 121.300 -0.330 0.000 2.699 258 W HA 0.333 4.993 4.660 -0.000 0.000 0.249 258 W C 1.591 178.069 176.519 -0.068 0.000 1.280 258 W CA -0.889 56.347 57.345 -0.181 0.000 1.345 258 W CB -0.921 28.438 29.460 -0.168 0.000 1.128 258 W HN 0.131 nan 8.180 nan 0.000 0.642 259 F N 0.393 120.337 119.950 -0.009 0.000 2.063 259 F HA -0.358 4.170 4.527 0.000 0.000 0.298 259 F C 2.302 178.073 175.800 -0.049 0.000 1.105 259 F CA 1.220 59.122 58.000 -0.162 0.000 1.215 259 F CB -1.462 37.172 39.000 -0.610 0.000 0.972 259 F HN -0.130 nan 8.300 nan 0.000 0.483 260 M N -0.325 119.377 119.600 0.169 0.000 2.086 260 M HA -0.192 4.288 4.480 0.000 0.000 0.261 260 M C 2.223 178.624 176.300 0.169 0.000 1.067 260 M CA 1.451 56.846 55.300 0.158 0.000 1.116 260 M CB -1.556 31.113 32.600 0.115 0.000 1.348 260 M HN 0.295 nan 8.290 nan 0.000 0.407 261 E N 0.104 120.398 120.200 0.156 0.000 2.085 261 E HA -0.172 4.178 4.350 0.000 0.000 0.194 261 E C 1.968 178.710 176.600 0.237 0.000 0.994 261 E CA 1.513 58.019 56.400 0.177 0.000 0.801 261 E CB 0.072 29.881 29.700 0.182 0.000 0.743 261 E HN 0.423 nan 8.360 nan 0.000 0.453 262 A N 1.161 124.137 122.820 0.259 0.000 1.858 262 A HA -0.162 4.158 4.320 0.000 0.000 0.216 262 A C 2.205 179.987 177.584 0.329 0.000 1.190 262 A CA 1.490 53.691 52.037 0.274 0.000 0.617 262 A CB -0.725 18.424 19.000 0.249 0.000 0.827 262 A HN 0.347 nan 8.150 nan 0.000 0.443 263 I N -0.273 120.497 120.570 0.332 0.000 2.151 263 I HA -0.325 3.846 4.170 0.000 0.000 0.243 263 I C 2.546 178.884 176.117 0.368 0.000 1.080 263 I CA 1.832 63.391 61.300 0.433 0.000 1.339 263 I CB -0.576 37.605 38.000 0.302 0.000 1.039 263 I HN 0.467 nan 8.210 nan 0.000 0.409 264 E N 0.112 120.474 120.200 0.271 0.000 2.021 264 E HA -0.308 4.042 4.350 0.000 0.000 0.200 264 E C 2.165 178.905 176.600 0.233 0.000 1.015 264 E CA 2.007 58.538 56.400 0.218 0.000 0.824 264 E CB -0.442 29.369 29.700 0.186 0.000 0.762 264 E HN 0.437 nan 8.360 nan 0.000 0.454 265 Y N 1.536 121.920 120.300 0.139 0.000 2.069 265 Y HA -0.302 4.248 4.550 0.000 0.000 0.278 265 Y C 2.051 178.023 175.900 0.119 0.000 1.175 265 Y CA 1.778 59.948 58.100 0.116 0.000 1.134 265 Y CB -0.361 38.164 38.460 0.108 0.000 0.965 265 Y HN 0.014 nan 8.280 nan 0.000 0.498 266 I N -0.147 120.515 120.570 0.154 0.000 2.179 266 I HA -0.346 3.824 4.170 0.000 0.000 0.242 266 I C 2.171 178.337 176.117 0.083 0.000 1.088 266 I CA 1.759 63.091 61.300 0.052 0.000 1.357 266 I CB -0.580 37.405 38.000 -0.025 0.000 1.051 266 I HN 0.249 nan 8.210 nan 0.000 0.409 267 D N 1.140 121.668 120.400 0.212 0.000 2.123 267 D HA -0.186 4.455 4.640 0.000 0.000 0.196 267 D C 2.230 178.515 176.300 -0.025 0.000 0.992 267 D CA 1.641 55.714 54.000 0.122 0.000 0.833 267 D CB -0.095 40.794 40.800 0.149 0.000 0.954 267 D HN 0.384 nan 8.370 nan 0.000 0.455 268 A N 0.988 123.789 122.820 -0.031 0.000 1.849 268 A HA -0.196 4.124 4.320 0.000 0.000 0.217 268 A C 2.586 180.089 177.584 -0.134 0.000 1.202 268 A CA 1.891 53.881 52.037 -0.079 0.000 0.629 268 A CB -0.990 17.959 19.000 -0.085 0.000 0.834 268 A HN 0.160 nan 8.150 nan 0.000 0.447 269 V N 0.761 120.542 119.914 -0.221 0.000 2.594 269 V HA -0.270 3.850 4.120 0.000 0.000 0.253 269 V C 2.499 178.532 176.094 -0.102 0.000 1.069 269 V CA 2.325 64.518 62.300 -0.178 0.000 1.082 269 V CB -0.856 30.828 31.823 -0.233 0.000 0.680 269 V HN 0.725 nan 8.190 nan 0.000 0.469 270 K N 0.343 120.652 120.400 -0.151 0.000 2.057 270 K HA -0.218 4.102 4.320 0.000 0.000 0.207 270 K C 1.713 178.157 176.600 -0.261 0.000 1.049 270 K CA 1.892 57.959 56.287 -0.367 0.000 0.931 270 K CB -0.212 31.835 32.500 -0.754 0.000 0.714 270 K HN 0.470 nan 8.250 nan 0.000 0.440 271 D N 0.476 120.772 120.400 -0.173 0.000 2.224 271 D HA -0.091 4.549 4.640 0.000 0.000 0.205 271 D C 1.600 177.855 176.300 -0.076 0.000 0.965 271 D CA 0.867 54.799 54.000 -0.114 0.000 0.852 271 D CB -0.156 40.596 40.800 -0.079 0.000 0.947 271 D HN 0.323 nan 8.370 nan 0.000 0.494 272 C N 0.579 119.837 119.300 -0.069 0.000 2.573 272 C HA 0.235 4.695 4.460 0.000 0.000 0.273 272 C C 1.011 175.982 174.990 -0.032 0.000 1.346 272 C CA -0.530 58.462 59.018 -0.043 0.000 1.702 272 C CB -1.383 26.333 27.740 -0.039 0.000 1.751 272 C HN 0.323 nan 8.230 nan 0.000 0.583 273 R N -0.111 120.364 120.500 -0.042 0.000 3.525 273 R HA -0.162 4.179 4.340 0.000 0.000 0.276 273 R C 0.781 177.092 176.300 0.019 0.000 1.116 273 R CA 0.288 56.380 56.100 -0.013 0.000 0.745 273 R CB -1.776 28.521 30.300 -0.005 0.000 1.185 273 R HN 0.745 nan 8.270 nan 0.000 0.454 274 G N -0.150 108.661 108.800 0.019 0.000 2.695 274 G HA2 0.637 4.598 3.960 0.000 0.000 0.213 274 G HA3 0.637 4.598 3.960 0.000 0.000 0.213 274 G C -0.470 174.486 174.900 0.094 0.000 1.406 274 G CA -0.626 44.495 45.100 0.036 0.000 1.049 274 G HN 0.142 nan 8.290 nan 0.000 0.573 275 R N -0.885 119.654 120.500 0.066 0.000 2.518 275 R HA 0.408 4.748 4.340 0.000 0.000 0.287 275 R C -1.589 174.734 176.300 0.038 0.000 1.135 275 R CA -0.469 55.680 56.100 0.081 0.000 0.967 275 R CB 2.205 32.485 30.300 -0.034 0.000 1.212 275 R HN 0.309 nan 8.270 nan 0.000 0.422 276 V N 3.504 123.472 119.914 0.090 0.000 2.617 276 V HA 0.407 4.527 4.120 0.000 0.000 0.298 276 V C -0.249 175.905 176.094 0.100 0.000 1.048 276 V CA -0.900 61.447 62.300 0.078 0.000 0.964 276 V CB 1.760 33.632 31.823 0.083 0.000 1.004 276 V HN 0.525 nan 8.190 nan 0.000 0.466 277 L N 5.357 126.645 121.223 0.109 0.000 2.337 277 L HA 0.537 4.877 4.340 0.000 0.000 0.269 277 L C -0.371 176.627 176.870 0.212 0.000 1.018 277 L CA 0.081 55.012 54.840 0.151 0.000 0.876 277 L CB 1.116 43.236 42.059 0.100 0.000 1.236 277 L HN 0.453 nan 8.230 nan 0.000 0.436 278 V N 5.690 125.702 119.914 0.162 0.000 2.555 278 V HA 0.375 4.495 4.120 0.000 0.000 0.286 278 V C 0.150 176.343 176.094 0.165 0.000 1.044 278 V CA -0.180 62.188 62.300 0.112 0.000 1.026 278 V CB 0.329 32.192 31.823 0.067 0.000 0.981 278 V HN 0.915 nan 8.190 nan 0.000 0.480 279 H N 2.184 121.285 119.070 0.051 0.000 3.064 279 H HA 0.727 5.283 4.556 0.000 0.000 0.352 279 H C -1.086 174.254 175.328 0.020 0.000 1.260 279 H CA -0.553 55.519 56.048 0.039 0.000 1.160 279 H CB 1.960 31.751 29.762 0.048 0.000 1.879 279 H HN 0.624 nan 8.280 nan 0.000 0.544 280 S N 1.034 116.820 115.700 0.143 0.000 2.661 280 S HA 0.135 4.605 4.470 0.000 0.000 0.285 280 S C 1.049 175.723 174.600 0.123 0.000 1.138 280 S CA -0.404 57.844 58.200 0.080 0.000 0.855 280 S CB 2.863 66.086 63.200 0.038 0.000 1.136 280 S HN 0.870 nan 8.310 nan 0.000 0.484 281 Q N 0.855 120.705 119.800 0.083 0.000 2.028 281 Q HA -0.306 4.034 4.340 0.000 0.000 0.215 281 Q C 1.838 177.856 176.000 0.030 0.000 1.041 281 Q CA 2.966 58.806 55.803 0.061 0.000 0.897 281 Q CB -0.802 27.957 28.738 0.035 0.000 1.017 281 Q HN 0.968 nan 8.270 nan 0.000 0.418 282 A N -1.321 121.507 122.820 0.013 0.000 2.169 282 A HA 0.384 4.704 4.320 0.000 0.000 0.210 282 A C 1.327 178.894 177.584 -0.027 0.000 1.168 282 A CA 0.797 52.823 52.037 -0.018 0.000 0.813 282 A CB 0.091 19.081 19.000 -0.017 0.000 0.861 282 A HN 0.927 nan 8.150 nan 0.000 0.481 283 G N -0.505 108.300 108.800 0.007 0.000 2.256 283 G HA2 -0.231 3.729 3.960 0.000 0.000 0.272 283 G HA3 -0.231 3.729 3.960 0.000 0.000 0.272 283 G C 0.473 175.384 174.900 0.018 0.000 1.076 283 G CA 0.684 45.796 45.100 0.020 0.000 0.882 283 G HN 0.472 nan 8.290 nan 0.000 0.497 284 I N -1.272 119.313 120.570 0.025 0.000 3.739 284 I HA 0.150 4.320 4.170 0.000 0.000 0.272 284 I C 2.199 178.350 176.117 0.055 0.000 1.167 284 I CA 0.929 62.242 61.300 0.022 0.000 1.386 284 I CB 0.008 38.008 38.000 -0.001 0.000 1.490 284 I HN 0.270 nan 8.210 nan 0.000 0.452 285 S N 0.722 116.464 115.700 0.069 0.000 2.460 285 S HA 0.104 4.575 4.470 0.000 0.000 0.185 285 S C 1.995 176.747 174.600 0.252 0.000 0.908 285 S CA 0.308 58.587 58.200 0.131 0.000 0.894 285 S CB -0.102 63.117 63.200 0.032 0.000 0.855 285 S HN 0.082 nan 8.310 nan 0.000 0.574 286 R N 1.292 121.964 120.500 0.286 0.000 2.154 286 R HA -0.132 4.208 4.340 0.000 0.000 0.236 286 R C 2.676 179.056 176.300 0.133 0.000 1.121 286 R CA 2.252 58.508 56.100 0.260 0.000 0.915 286 R CB -1.059 29.345 30.300 0.172 0.000 0.856 286 R HN 0.666 nan 8.270 nan 0.000 0.431 287 S N 0.454 116.205 115.700 0.085 0.000 2.420 287 S HA -0.177 4.293 4.470 0.000 0.000 0.237 287 S C 2.072 176.725 174.600 0.087 0.000 1.023 287 S CA 1.168 59.407 58.200 0.064 0.000 0.991 287 S CB -0.295 62.946 63.200 0.068 0.000 0.792 287 S HN 0.474 nan 8.310 nan 0.000 0.488 288 A N 1.953 124.840 122.820 0.112 0.000 1.855 288 A HA 0.057 4.377 4.320 0.000 0.000 0.213 288 A C 2.440 180.113 177.584 0.148 0.000 1.195 288 A CA 1.683 53.789 52.037 0.115 0.000 0.610 288 A CB -1.648 17.422 19.000 0.116 0.000 0.837 288 A HN 0.493 nan 8.150 nan 0.000 0.444 289 T N 0.903 115.577 114.554 0.200 0.000 2.620 289 T HA -0.239 4.111 4.350 0.000 0.000 0.267 289 T C 1.773 176.543 174.700 0.116 0.000 1.044 289 T CA 1.968 64.196 62.100 0.212 0.000 1.161 289 T CB -0.582 68.438 68.868 0.254 0.000 0.862 289 T HN 0.406 nan 8.240 nan 0.000 0.438 290 I N 0.372 121.018 120.570 0.126 0.000 2.226 290 I HA -0.187 3.983 4.170 0.000 0.000 0.245 290 I C 2.713 178.883 176.117 0.088 0.000 1.100 290 I CA 0.892 62.255 61.300 0.104 0.000 1.374 290 I CB -0.457 37.615 38.000 0.121 0.000 1.057 290 I HN 0.357 nan 8.210 nan 0.000 0.413 291 C N 0.603 119.960 119.300 0.096 0.000 2.422 291 C HA -0.119 4.341 4.460 0.000 0.000 0.279 291 C C 2.728 177.808 174.990 0.150 0.000 1.305 291 C CA 0.586 59.669 59.018 0.108 0.000 1.757 291 C CB -0.956 26.830 27.740 0.076 0.000 1.962 291 C HN 0.435 nan 8.230 nan 0.000 0.499 292 L N 0.908 122.201 121.223 0.116 0.000 1.988 292 L HA -0.128 4.212 4.340 0.000 0.000 0.207 292 L C 2.936 179.848 176.870 0.069 0.000 1.071 292 L CA 1.664 56.575 54.840 0.118 0.000 0.744 292 L CB -0.939 41.210 42.059 0.149 0.000 0.893 292 L HN 0.295 nan 8.230 nan 0.000 0.433 293 A N -0.541 122.228 122.820 -0.085 0.000 1.903 293 A HA -0.338 3.982 4.320 0.000 0.000 0.219 293 A C 2.219 179.847 177.584 0.074 0.000 1.191 293 A CA 2.173 54.078 52.037 -0.220 0.000 0.638 293 A CB -1.151 17.146 19.000 -1.173 0.000 0.823 293 A HN 0.524 nan 8.150 nan 0.000 0.451 294 Y N 0.417 120.707 120.300 -0.017 0.000 2.128 294 Y HA -0.188 4.362 4.550 0.000 0.000 0.284 294 Y C 2.034 177.976 175.900 0.070 0.000 1.154 294 Y CA 2.038 60.177 58.100 0.066 0.000 1.149 294 Y CB -0.267 38.238 38.460 0.076 0.000 0.976 294 Y HN 0.236 nan 8.280 nan 0.000 0.505 295 L N -0.623 120.703 121.223 0.172 0.000 2.017 295 L HA -0.282 4.058 4.340 0.000 0.000 0.208 295 L C 2.584 179.425 176.870 -0.049 0.000 1.073 295 L CA 1.619 56.490 54.840 0.051 0.000 0.745 295 L CB -0.628 41.470 42.059 0.064 0.000 0.894 295 L HN 0.336 nan 8.230 nan 0.000 0.432 296 M N -0.980 118.619 119.600 -0.002 0.000 2.073 296 M HA -0.294 4.186 4.480 0.000 0.000 0.258 296 M C 2.380 178.622 176.300 -0.097 0.000 1.070 296 M CA 1.993 57.271 55.300 -0.036 0.000 1.103 296 M CB -0.435 32.165 32.600 0.000 0.000 1.321 296 M HN 0.306 nan 8.290 nan 0.000 0.405 297 M N 0.719 120.274 119.600 -0.074 0.000 2.139 297 M HA -0.179 4.301 4.480 0.000 0.000 0.260 297 M C 2.105 178.301 176.300 -0.173 0.000 1.078 297 M CA 1.867 57.100 55.300 -0.112 0.000 1.106 297 M CB -0.315 32.294 32.600 0.015 0.000 1.275 297 M HN -0.119 nan 8.290 nan 0.000 0.425 298 K N 0.412 120.629 120.400 -0.306 0.000 2.034 298 K HA -0.164 4.156 4.320 0.000 0.000 0.214 298 K C 1.824 178.328 176.600 -0.160 0.000 1.051 298 K CA 1.542 57.651 56.287 -0.298 0.000 0.931 298 K CB -0.554 31.613 32.500 -0.554 0.000 0.715 298 K HN 0.398 nan 8.250 nan 0.000 0.446 299 K N 0.570 120.884 120.400 -0.144 0.000 2.374 299 K HA 0.099 4.419 4.320 0.000 0.000 0.196 299 K C -0.377 176.165 176.600 -0.096 0.000 1.023 299 K CA -0.146 56.080 56.287 -0.103 0.000 1.103 299 K CB 0.406 32.837 32.500 -0.116 0.000 0.848 299 K HN 0.179 nan 8.250 nan 0.000 0.528 300 R N 0.594 121.031 120.500 -0.104 0.000 2.564 300 R HA -0.150 4.190 4.340 0.000 0.000 0.298 300 R C -0.289 175.964 176.300 -0.079 0.000 1.011 300 R CA 0.578 56.620 56.100 -0.096 0.000 0.867 300 R CB -1.855 28.396 30.300 -0.083 0.000 2.352 300 R HN 0.126 nan 8.270 nan 0.000 0.511 301 V N -1.440 118.431 119.914 -0.073 0.000 3.216 301 V HA 0.639 4.760 4.120 0.000 0.000 0.302 301 V C 0.061 176.138 176.094 -0.029 0.000 1.286 301 V CA -1.469 60.803 62.300 -0.048 0.000 1.048 301 V CB 2.217 34.011 31.823 -0.048 0.000 1.081 301 V HN 0.330 nan 8.190 nan 0.000 0.442 302 R N 1.143 121.639 120.500 -0.006 0.000 2.543 302 R HA 0.265 4.605 4.340 0.000 0.000 0.277 302 R C 1.073 177.399 176.300 0.043 0.000 1.074 302 R CA -0.215 55.891 56.100 0.009 0.000 1.076 302 R CB 0.767 31.078 30.300 0.017 0.000 0.993 302 R HN 0.924 nan 8.270 nan 0.000 0.459 303 L N 3.421 124.672 121.223 0.046 0.000 2.137 303 L HA -0.239 4.101 4.340 0.000 0.000 0.213 303 L C 2.017 178.963 176.870 0.127 0.000 1.085 303 L CA 2.022 56.914 54.840 0.087 0.000 0.760 303 L CB -0.567 41.531 42.059 0.065 0.000 0.893 303 L HN 0.755 nan 8.230 nan 0.000 0.434 304 E N -0.357 119.895 120.200 0.086 0.000 2.012 304 E HA -0.327 4.023 4.350 0.000 0.000 0.197 304 E C 2.136 178.840 176.600 0.173 0.000 1.007 304 E CA 1.608 58.074 56.400 0.110 0.000 0.816 304 E CB -0.350 29.388 29.700 0.063 0.000 0.762 304 E HN 0.725 nan 8.360 nan 0.000 0.451 305 E N 0.100 120.373 120.200 0.121 0.000 2.049 305 E HA -0.276 4.074 4.350 0.000 0.000 0.198 305 E C 1.946 178.649 176.600 0.171 0.000 1.007 305 E CA 1.430 57.903 56.400 0.123 0.000 0.809 305 E CB -0.273 29.468 29.700 0.068 0.000 0.749 305 E HN 0.347 nan 8.360 nan 0.000 0.450 306 A N 0.782 123.696 122.820 0.156 0.000 1.851 306 A HA -0.219 4.101 4.320 0.000 0.000 0.216 306 A C 2.101 179.845 177.584 0.267 0.000 1.195 306 A CA 1.633 53.781 52.037 0.185 0.000 0.622 306 A CB -1.283 17.803 19.000 0.142 0.000 0.831 306 A HN 0.546 nan 8.150 nan 0.000 0.444 307 F N 0.873 120.891 119.950 0.114 0.000 2.111 307 F HA -0.276 4.251 4.527 0.000 0.000 0.300 307 F C 2.336 178.196 175.800 0.101 0.000 1.088 307 F CA 2.384 60.446 58.000 0.103 0.000 1.243 307 F CB -0.042 39.010 39.000 0.086 0.000 0.996 307 F HN 0.268 nan 8.300 nan 0.000 0.483 308 E N -0.227 120.102 120.200 0.215 0.000 2.008 308 E HA -0.234 4.116 4.350 0.000 0.000 0.191 308 E C 2.156 178.786 176.600 0.050 0.000 0.986 308 E CA 1.390 57.850 56.400 0.099 0.000 0.807 308 E CB -1.334 28.454 29.700 0.147 0.000 0.766 308 E HN 0.486 nan 8.360 nan 0.000 0.450 309 F N 1.655 121.601 119.950 -0.007 0.000 2.167 309 F HA -0.289 4.238 4.527 0.000 0.000 0.301 309 F C 1.956 177.719 175.800 -0.062 0.000 1.066 309 F CA 1.408 59.394 58.000 -0.024 0.000 1.285 309 F CB 0.042 39.040 39.000 -0.003 0.000 1.032 309 F HN -0.146 nan 8.300 nan 0.000 0.495 310 V N -0.559 119.344 119.914 -0.020 0.000 2.685 310 V HA -0.114 4.006 4.120 0.000 0.000 0.244 310 V C 2.336 178.287 176.094 -0.238 0.000 1.054 310 V CA 1.108 63.325 62.300 -0.139 0.000 1.076 310 V CB -0.553 31.257 31.823 -0.023 0.000 0.725 310 V HN 0.086 nan 8.190 nan 0.000 0.467 311 K N 0.829 121.056 120.400 -0.288 0.000 2.152 311 K HA -0.213 4.107 4.320 0.000 0.000 0.206 311 K C 2.145 178.625 176.600 -0.200 0.000 1.048 311 K CA 1.568 57.681 56.287 -0.290 0.000 0.933 311 K CB -0.331 31.989 32.500 -0.300 0.000 0.721 311 K HN 0.576 nan 8.250 nan 0.000 0.447 312 Q N -0.080 119.597 119.800 -0.205 0.000 2.291 312 Q HA -0.071 4.269 4.340 0.000 0.000 0.205 312 Q C 1.888 177.759 176.000 -0.214 0.000 0.970 312 Q CA 0.967 56.654 55.803 -0.194 0.000 0.876 312 Q CB 0.115 28.722 28.738 -0.219 0.000 0.935 312 Q HN 0.094 nan 8.270 nan 0.000 0.455 313 R N 0.180 120.526 120.500 -0.256 0.000 2.064 313 R HA 0.148 4.488 4.340 0.000 0.000 0.221 313 R C 0.693 176.904 176.300 -0.149 0.000 1.136 313 R CA 0.777 56.740 56.100 -0.228 0.000 0.980 313 R CB -0.071 30.064 30.300 -0.276 0.000 0.876 313 R HN -0.021 nan 8.270 nan 0.000 0.437 314 R N 1.780 122.198 120.500 -0.136 0.000 2.547 314 R HA 0.142 4.482 4.340 0.000 0.000 0.280 314 R C 0.321 176.558 176.300 -0.106 0.000 1.630 314 R CA 0.037 56.082 56.100 -0.092 0.000 1.470 314 R CB 0.555 30.821 30.300 -0.058 0.000 1.178 314 R HN 0.189 nan 8.270 nan 0.000 0.591 315 S N 1.742 117.383 115.700 -0.099 0.000 2.461 315 S HA -0.206 4.264 4.470 0.000 0.000 0.249 315 S C 1.435 175.988 174.600 -0.077 0.000 1.012 315 S CA 1.092 59.236 58.200 -0.094 0.000 0.982 315 S CB -0.333 62.827 63.200 -0.067 0.000 0.764 315 S HN 0.552 nan 8.310 nan 0.000 0.506 316 I N 1.494 122.027 120.570 -0.062 0.000 2.928 316 I HA 0.136 4.307 4.170 0.000 0.000 0.266 316 I C 0.890 176.983 176.117 -0.040 0.000 1.234 316 I CA -0.393 60.882 61.300 -0.042 0.000 1.483 316 I CB -0.910 37.071 38.000 -0.031 0.000 1.097 316 I HN 0.255 nan 8.210 nan 0.000 0.455 317 I N 0.817 121.343 120.570 -0.073 0.000 3.075 317 I HA -0.201 3.970 4.170 0.000 0.000 0.320 317 I C 0.790 176.914 176.117 0.010 0.000 1.211 317 I CA 1.030 62.288 61.300 -0.070 0.000 1.463 317 I CB -0.061 37.803 38.000 -0.227 0.000 1.308 317 I HN 0.141 nan 8.210 nan 0.000 0.553 318 S N 6.751 122.503 115.700 0.087 0.000 2.891 318 S HA 0.277 4.747 4.470 0.000 0.000 0.141 318 S C -2.592 172.061 174.600 0.089 0.000 0.993 318 S CA -0.919 57.359 58.200 0.131 0.000 1.051 318 S CB 0.340 63.564 63.200 0.040 0.000 1.657 318 S HN 0.280 nan 8.310 nan 0.000 0.482 319 P HA 0.136 nan 4.420 nan 0.000 0.266 319 P C -0.156 177.122 177.300 -0.037 0.000 1.215 319 P CA -0.038 63.163 63.100 0.170 0.000 0.763 319 P CB 0.060 31.953 31.700 0.322 0.000 0.806 320 N N 2.606 121.144 118.700 -0.270 0.000 2.395 320 N HA -0.078 4.662 4.740 0.000 0.000 0.246 320 N C 0.612 175.968 175.510 -0.257 0.000 1.246 320 N CA 0.157 52.927 53.050 -0.467 0.000 0.879 320 N CB -0.222 37.922 38.487 -0.571 0.000 1.098 320 N HN 0.269 nan 8.380 nan 0.000 0.444 321 F N 0.157 120.080 119.950 -0.046 0.000 2.063 321 F HA -0.348 4.179 4.527 0.000 0.000 0.297 321 F C 2.846 178.688 175.800 0.069 0.000 1.099 321 F CA 1.587 59.592 58.000 0.008 0.000 1.220 321 F CB -0.822 38.173 39.000 -0.009 0.000 0.972 321 F HN 0.696 nan 8.300 nan 0.000 0.487 322 S N 0.386 116.234 115.700 0.246 0.000 2.369 322 S HA -0.264 4.206 4.470 0.000 0.000 0.225 322 S C 1.966 176.816 174.600 0.417 0.000 1.043 322 S CA 1.937 60.307 58.200 0.284 0.000 1.074 322 S CB -0.873 62.489 63.200 0.269 0.000 0.962 322 S HN 0.394 nan 8.310 nan 0.000 0.433 323 F N 0.052 120.093 119.950 0.151 0.000 2.161 323 F HA -0.160 4.367 4.527 0.000 0.000 0.300 323 F C 2.618 178.532 175.800 0.190 0.000 1.089 323 F CA 1.022 59.123 58.000 0.168 0.000 1.282 323 F CB -0.348 38.743 39.000 0.151 0.000 1.010 323 F HN 0.317 nan 8.300 nan 0.000 0.485 324 M N 1.007 120.827 119.600 0.368 0.000 2.080 324 M HA -0.120 4.361 4.480 0.000 0.000 0.260 324 M C 2.334 178.765 176.300 0.219 0.000 1.068 324 M CA 1.878 57.330 55.300 0.252 0.000 1.109 324 M CB -1.310 31.420 32.600 0.217 0.000 1.342 324 M HN 0.062 nan 8.290 nan 0.000 0.405 325 G N -1.235 107.699 108.800 0.223 0.000 2.418 325 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 325 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 325 G C 1.423 176.444 174.900 0.203 0.000 1.158 325 G CA 0.712 45.919 45.100 0.178 0.000 0.771 325 G HN 0.591 nan 8.290 nan 0.000 0.545 326 Q N -0.343 119.607 119.800 0.251 0.000 2.170 326 Q HA 0.090 4.430 4.340 0.000 0.000 0.203 326 Q C 2.538 178.768 176.000 0.383 0.000 0.976 326 Q CA 0.599 56.565 55.803 0.273 0.000 0.858 326 Q CB -0.189 28.684 28.738 0.226 0.000 0.907 326 Q HN 0.421 nan 8.270 nan 0.000 0.433 327 L N 0.060 121.495 121.223 0.353 0.000 2.291 327 L HA -0.145 4.195 4.340 0.000 0.000 0.214 327 L C 1.992 179.016 176.870 0.256 0.000 1.120 327 L CA 0.609 55.636 54.840 0.313 0.000 0.799 327 L CB -0.045 42.155 42.059 0.235 0.000 0.925 327 L HN 0.258 nan 8.230 nan 0.000 0.446 328 L N -1.266 120.078 121.223 0.202 0.000 2.084 328 L HA -0.164 4.176 4.340 0.000 0.000 0.202 328 L C 2.574 179.529 176.870 0.141 0.000 1.074 328 L CA 0.915 55.835 54.840 0.133 0.000 0.757 328 L CB -0.470 41.647 42.059 0.097 0.000 0.918 328 L HN 0.256 nan 8.230 nan 0.000 0.444 329 Q N -0.068 119.837 119.800 0.175 0.000 2.096 329 Q HA -0.313 4.027 4.340 0.000 0.000 0.208 329 Q C 2.208 178.333 176.000 0.208 0.000 0.993 329 Q CA 2.434 58.338 55.803 0.168 0.000 0.862 329 Q CB -0.251 28.598 28.738 0.184 0.000 0.915 329 Q HN 0.397 nan 8.270 nan 0.000 0.416 330 F N 1.310 121.342 119.950 0.136 0.000 2.234 330 F HA -0.126 4.401 4.527 0.000 0.000 0.299 330 F C 2.075 177.906 175.800 0.052 0.000 1.087 330 F CA 1.828 59.906 58.000 0.130 0.000 1.340 330 F CB -0.297 38.826 39.000 0.206 0.000 1.031 330 F HN 0.221 nan 8.300 nan 0.000 0.500 331 E N 0.256 120.432 120.200 -0.040 0.000 2.023 331 E HA -0.268 4.082 4.350 0.000 0.000 0.196 331 E C 2.363 178.852 176.600 -0.186 0.000 1.003 331 E CA 2.158 58.460 56.400 -0.163 0.000 0.809 331 E CB -0.310 29.372 29.700 -0.028 0.000 0.755 331 E HN 0.519 nan 8.360 nan 0.000 0.449 332 S N 0.497 116.145 115.700 -0.087 0.000 2.368 332 S HA -0.339 4.131 4.470 0.000 0.000 0.226 332 S C 2.058 176.592 174.600 -0.110 0.000 1.044 332 S CA 1.779 59.936 58.200 -0.071 0.000 1.062 332 S CB -0.774 62.412 63.200 -0.023 0.000 0.931 332 S HN 0.383 nan 8.310 nan 0.000 0.440 333 Q N 0.620 120.345 119.800 -0.126 0.000 2.077 333 Q HA -0.078 4.262 4.340 0.000 0.000 0.206 333 Q C 2.467 178.334 176.000 -0.222 0.000 0.989 333 Q CA 1.847 57.570 55.803 -0.134 0.000 0.853 333 Q CB -0.626 28.069 28.738 -0.073 0.000 0.907 333 Q HN 0.518 nan 8.270 nan 0.000 0.418 334 V N 1.017 120.678 119.914 -0.423 0.000 2.490 334 V HA -0.247 3.873 4.120 0.000 0.000 0.250 334 V C 2.088 178.050 176.094 -0.221 0.000 1.061 334 V CA 1.489 63.547 62.300 -0.404 0.000 1.064 334 V CB -0.439 31.023 31.823 -0.601 0.000 0.670 334 V HN 0.358 nan 8.190 nan 0.000 0.461 335 L N -0.370 120.743 121.223 -0.182 0.000 2.156 335 L HA 0.084 4.425 4.340 0.000 0.000 0.208 335 L C 1.799 178.618 176.870 -0.085 0.000 1.095 335 L CA 0.533 55.304 54.840 -0.115 0.000 0.770 335 L CB -0.668 41.335 42.059 -0.093 0.000 0.914 335 L HN 0.358 nan 8.230 nan 0.000 0.439 336 A N 0.000 122.771 122.820 -0.082 0.000 2.254 336 A HA 0.000 4.320 4.320 0.000 0.000 0.244 336 A CA 0.000 52.003 52.037 -0.056 0.000 0.836 336 A CB 0.000 18.970 19.000 -0.049 0.000 0.831 336 A HN 0.000 nan 8.150 nan 0.000 0.486