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 3iif_1_A DATA FIRST_RESID 181 DATA SEQUENCE DGFTVLSTKS LFLGQKLQVV QADIASIDSD AVVHPTNTDF YIGGEVGNTL DATA SEQUENCE EKKGGKEFVE AVLELRKKNG PLEVAGAAVS AGHGLPAKFV IHCNSPVWGA DATA SEQUENCE DKCEELLEKT VKNCLALADD KKLKSIAFPS IGSGRNGFPK QTAAQLILKA DATA SEQUENCE ISSYFVSTMS SSIKTVYFVL FDSESIGIYV QEM 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 D HA 0.000 nan 4.640 nan 0.000 0.175 181 D C 0.000 176.351 176.300 0.085 0.000 2.045 181 D CA 0.000 54.050 54.000 0.083 0.000 0.868 181 D CB 0.000 40.862 40.800 0.103 0.000 0.688 182 G N -0.310 108.547 108.800 0.096 0.000 2.521 182 G HA2 0.404 4.364 3.960 -0.001 0.000 0.589 182 G HA3 0.404 4.364 3.960 -0.001 0.000 0.589 182 G C -2.026 172.982 174.900 0.181 0.000 1.501 182 G CA -1.064 44.100 45.100 0.106 0.000 0.887 182 G HN 0.584 nan 8.290 nan 0.000 0.654 183 F N 1.909 121.856 119.950 -0.005 0.000 2.689 183 F HA 0.707 5.234 4.527 -0.001 0.000 0.332 183 F C -0.186 175.612 175.800 -0.003 0.000 1.209 183 F CA 0.116 58.108 58.000 -0.013 0.000 1.028 183 F CB 2.315 41.298 39.000 -0.028 0.000 1.291 183 F HN 0.837 nan 8.300 nan 0.000 0.500 184 T N 5.139 119.461 114.554 -0.386 0.000 2.881 184 T HA 0.660 5.010 4.350 -0.001 0.000 0.290 184 T C -1.489 172.986 174.700 -0.375 0.000 1.000 184 T CA -0.564 61.399 62.100 -0.228 0.000 0.978 184 T CB 1.282 70.094 68.868 -0.093 0.000 0.997 184 T HN 0.326 nan 8.240 nan 0.000 0.443 185 V N 6.587 126.406 119.914 -0.158 0.000 2.432 185 V HA 0.270 4.389 4.120 -0.001 0.000 0.271 185 V C 0.622 176.693 176.094 -0.039 0.000 1.046 185 V CA -0.484 61.763 62.300 -0.089 0.000 0.945 185 V CB 0.874 32.732 31.823 0.058 0.000 0.992 185 V HN 0.829 nan 8.190 nan 0.000 0.471 186 L N 3.706 124.905 121.223 -0.041 0.000 2.316 186 L HA 0.336 4.675 4.340 -0.001 0.000 0.207 186 L C 0.972 177.898 176.870 0.093 0.000 1.070 186 L CA 1.172 56.024 54.840 0.021 0.000 0.820 186 L CB 0.166 42.225 42.059 0.001 0.000 0.992 186 L HN 0.736 nan 8.230 nan 0.000 0.466 187 S N -1.663 114.089 115.700 0.087 0.000 2.537 187 S HA 0.592 5.062 4.470 -0.001 0.000 0.271 187 S C -0.797 173.854 174.600 0.085 0.000 1.148 187 S CA -0.277 58.001 58.200 0.130 0.000 0.868 187 S CB 1.453 64.817 63.200 0.273 0.000 1.115 187 S HN 0.213 nan 8.310 nan 0.000 0.461 188 T N 1.538 116.134 114.554 0.071 0.000 2.916 188 T HA 0.658 5.007 4.350 -0.001 0.000 0.298 188 T C -1.386 173.335 174.700 0.034 0.000 1.031 188 T CA -0.685 61.442 62.100 0.045 0.000 0.993 188 T CB 1.630 70.517 68.868 0.032 0.000 1.045 188 T HN 0.606 nan 8.240 nan 0.000 0.454 189 K N 2.397 122.807 120.400 0.017 0.000 2.375 189 K HA 0.587 4.907 4.320 -0.001 0.000 0.249 189 K C -0.831 175.755 176.600 -0.022 0.000 0.942 189 K CA -0.714 55.578 56.287 0.008 0.000 0.806 189 K CB 2.137 34.651 32.500 0.022 0.000 1.227 189 K HN 0.702 nan 8.250 nan 0.000 0.430 190 S N 3.771 119.458 115.700 -0.022 0.000 2.465 190 S HA 0.291 4.760 4.470 -0.001 0.000 0.279 190 S C 0.426 175.008 174.600 -0.030 0.000 1.201 190 S CA -0.684 57.490 58.200 -0.042 0.000 1.053 190 S CB 0.410 63.587 63.200 -0.039 0.000 0.953 190 S HN 0.417 nan 8.310 nan 0.000 0.488 191 L N 1.960 123.145 121.223 -0.064 0.000 2.600 191 L HA 0.363 4.702 4.340 -0.001 0.000 0.221 191 L C 1.585 178.495 176.870 0.067 0.000 1.197 191 L CA -0.435 54.398 54.840 -0.012 0.000 0.838 191 L CB 0.002 41.944 42.059 -0.194 0.000 1.474 191 L HN 0.629 nan 8.230 nan 0.000 0.514 192 F N -0.093 119.876 119.950 0.031 0.000 2.095 192 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 192 F C 1.751 177.566 175.800 0.024 0.000 1.104 192 F CA 1.430 59.458 58.000 0.047 0.000 1.232 192 F CB 0.228 39.281 39.000 0.089 0.000 0.987 192 F HN 0.158 nan 8.300 nan 0.000 0.475 193 L N 0.046 121.282 121.223 0.020 0.000 2.653 193 L HA 0.336 4.676 4.340 -0.001 0.000 0.231 193 L C 1.489 178.314 176.870 -0.076 0.000 1.153 193 L CA 0.802 55.603 54.840 -0.065 0.000 0.933 193 L CB -0.275 41.812 42.059 0.047 0.000 1.175 193 L HN 0.379 nan 8.230 nan 0.000 0.473 194 G N -1.259 107.489 108.800 -0.087 0.000 2.175 194 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.244 194 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.244 194 G C 0.439 175.281 174.900 -0.098 0.000 0.982 194 G CA -0.075 44.975 45.100 -0.084 0.000 0.641 194 G HN 0.408 nan 8.290 nan 0.000 0.527 195 Q N 0.603 120.322 119.800 -0.136 0.000 2.386 195 Q HA 0.460 4.800 4.340 -0.001 0.000 0.282 195 Q C 0.307 176.174 176.000 -0.221 0.000 1.050 195 Q CA 0.596 56.270 55.803 -0.214 0.000 0.918 195 Q CB 0.546 29.041 28.738 -0.406 0.000 1.266 195 Q HN 0.134 nan 8.270 nan 0.000 0.423 196 K N 1.785 122.065 120.400 -0.199 0.000 2.213 196 K HA 0.325 4.645 4.320 -0.001 0.000 0.270 196 K C -1.073 175.418 176.600 -0.181 0.000 1.002 196 K CA -0.925 55.268 56.287 -0.157 0.000 0.868 196 K CB 1.236 33.667 32.500 -0.115 0.000 1.093 196 K HN 0.403 nan 8.250 nan 0.000 0.454 197 L N 3.861 125.010 121.223 -0.124 0.000 2.255 197 L HA 0.232 4.571 4.340 -0.001 0.000 0.289 197 L C -0.538 176.317 176.870 -0.025 0.000 1.046 197 L CA 0.167 54.962 54.840 -0.074 0.000 0.816 197 L CB 0.624 42.659 42.059 -0.040 0.000 1.197 197 L HN 0.460 nan 8.230 nan 0.000 0.427 198 Q N 4.264 124.053 119.800 -0.018 0.000 2.325 198 Q HA 0.492 4.831 4.340 -0.001 0.000 0.262 198 Q C -0.949 175.117 176.000 0.110 0.000 0.968 198 Q CA -0.842 54.992 55.803 0.051 0.000 0.877 198 Q CB 2.503 31.292 28.738 0.086 0.000 1.253 198 Q HN 0.476 nan 8.270 nan 0.000 0.448 199 V N 3.791 123.738 119.914 0.056 0.000 2.432 199 V HA 0.326 4.445 4.120 -0.001 0.000 0.271 199 V C 0.144 176.180 176.094 -0.096 0.000 1.046 199 V CA -0.493 61.791 62.300 -0.028 0.000 0.945 199 V CB 0.828 32.507 31.823 -0.239 0.000 0.992 199 V HN 0.581 nan 8.190 nan 0.000 0.471 200 V N 2.573 122.395 119.914 -0.152 0.000 2.914 200 V HA 0.639 4.759 4.120 -0.001 0.000 0.314 200 V C -0.626 175.277 176.094 -0.319 0.000 1.084 200 V CA -0.866 61.255 62.300 -0.299 0.000 0.963 200 V CB 1.916 33.467 31.823 -0.452 0.000 1.025 200 V HN 0.833 nan 8.190 nan 0.000 0.432 201 Q N 1.911 121.499 119.800 -0.353 0.000 2.340 201 Q HA 0.774 5.113 4.340 -0.001 0.000 0.259 201 Q C -0.535 175.328 176.000 -0.228 0.000 0.964 201 Q CA -0.018 55.644 55.803 -0.236 0.000 0.900 201 Q CB 1.363 29.995 28.738 -0.177 0.000 1.228 201 Q HN 1.513 nan 8.270 nan 0.000 0.449 202 A N 3.417 126.201 122.820 -0.059 0.000 2.569 202 A HA 0.230 4.550 4.320 -0.001 0.000 0.292 202 A C -1.800 175.879 177.584 0.157 0.000 1.032 202 A CA -0.852 51.223 52.037 0.063 0.000 0.669 202 A CB 1.112 20.129 19.000 0.030 0.000 1.290 202 A HN 0.742 nan 8.150 nan 0.000 0.422 203 D N 0.973 121.410 120.400 0.062 0.000 2.358 203 D HA 0.172 4.812 4.640 -0.001 0.000 0.258 203 D C 1.104 177.271 176.300 -0.222 0.000 1.223 203 D CA 0.081 53.879 54.000 -0.338 0.000 0.886 203 D CB 0.547 41.121 40.800 -0.377 0.000 1.120 203 D HN 0.482 nan 8.370 nan 0.000 0.482 204 I N 3.793 124.215 120.570 -0.247 0.000 2.335 204 I HA -0.308 3.862 4.170 -0.001 0.000 0.251 204 I C 1.895 177.896 176.117 -0.193 0.000 1.129 204 I CA 1.308 62.499 61.300 -0.181 0.000 1.402 204 I CB 0.136 38.041 38.000 -0.157 0.000 1.069 204 I HN 0.558 nan 8.210 nan 0.000 0.424 205 A N -0.084 122.592 122.820 -0.241 0.000 2.024 205 A HA -0.230 4.090 4.320 -0.001 0.000 0.220 205 A C 2.349 179.822 177.584 -0.185 0.000 1.164 205 A CA 1.919 53.813 52.037 -0.238 0.000 0.643 205 A CB -0.771 18.067 19.000 -0.271 0.000 0.806 205 A HN 0.612 nan 8.150 nan 0.000 0.451 206 S N -0.995 114.612 115.700 -0.155 0.000 2.558 206 S HA 0.209 4.678 4.470 -0.001 0.000 0.217 206 S C 0.541 175.070 174.600 -0.117 0.000 0.975 206 S CA -0.309 57.822 58.200 -0.115 0.000 0.912 206 S CB -0.279 62.877 63.200 -0.074 0.000 0.776 206 S HN 0.255 nan 8.310 nan 0.000 0.526 207 I N 4.278 124.768 120.570 -0.133 0.000 2.416 207 I HA 0.181 4.351 4.170 -0.001 0.000 0.288 207 I C -0.138 175.879 176.117 -0.167 0.000 1.051 207 I CA -0.295 60.902 61.300 -0.171 0.000 1.375 207 I CB 0.798 38.671 38.000 -0.211 0.000 1.407 207 I HN 0.328 nan 8.210 nan 0.000 0.516 208 D N 4.026 124.322 120.400 -0.173 0.000 3.168 208 D HA 0.063 4.702 4.640 -0.001 0.000 0.255 208 D C 0.422 176.680 176.300 -0.070 0.000 1.314 208 D CA -0.455 53.475 54.000 -0.118 0.000 0.900 208 D CB -0.103 40.631 40.800 -0.110 0.000 1.072 208 D HN 0.374 nan 8.370 nan 0.000 0.487 209 S N -0.815 114.855 115.700 -0.050 0.000 2.655 209 S HA 0.145 4.614 4.470 -0.001 0.000 0.265 209 S C 0.781 175.412 174.600 0.051 0.000 1.240 209 S CA -0.647 57.589 58.200 0.060 0.000 0.986 209 S CB 1.396 64.683 63.200 0.146 0.000 0.985 209 S HN -0.057 nan 8.310 nan 0.000 0.562 210 D N 1.045 121.504 120.400 0.098 0.000 2.144 210 D HA 0.165 4.804 4.640 -0.001 0.000 0.199 210 D C 0.662 177.060 176.300 0.164 0.000 0.984 210 D CA 1.659 55.736 54.000 0.129 0.000 0.834 210 D CB -0.317 40.581 40.800 0.164 0.000 0.955 210 D HN 0.742 nan 8.370 nan 0.000 0.465 211 A N -0.259 122.624 122.820 0.105 0.000 2.435 211 A HA 0.605 4.925 4.320 -0.001 0.000 0.304 211 A C -0.941 176.627 177.584 -0.026 0.000 1.064 211 A CA -0.534 51.539 52.037 0.059 0.000 0.727 211 A CB 2.123 21.134 19.000 0.019 0.000 1.284 211 A HN -0.080 nan 8.150 nan 0.000 0.415 212 V N 1.562 121.438 119.914 -0.063 0.000 2.628 212 V HA 0.481 4.601 4.120 -0.001 0.000 0.306 212 V C -0.436 175.569 176.094 -0.147 0.000 1.045 212 V CA -0.515 61.717 62.300 -0.113 0.000 0.905 212 V CB 2.020 33.776 31.823 -0.112 0.000 0.997 212 V HN 0.706 nan 8.190 nan 0.000 0.436 213 V N 4.248 124.050 119.914 -0.186 0.000 2.407 213 V HA 0.322 4.442 4.120 -0.001 0.000 0.278 213 V C 0.009 176.094 176.094 -0.014 0.000 1.037 213 V CA -0.507 61.698 62.300 -0.158 0.000 0.900 213 V CB 1.102 32.753 31.823 -0.287 0.000 0.983 213 V HN 0.888 nan 8.190 nan 0.000 0.459 214 H N 7.252 126.256 119.070 -0.110 0.000 2.623 214 H HA 0.370 4.926 4.556 -0.001 0.000 0.299 214 H C -2.560 172.798 175.328 0.049 0.000 1.052 214 H CA -2.426 53.608 56.048 -0.022 0.000 1.231 214 H CB 2.051 31.818 29.762 0.008 0.000 1.389 214 H HN 0.417 nan 8.280 nan 0.000 0.469 215 P HA 0.081 nan 4.420 nan 0.000 0.276 215 P C -0.261 176.817 177.300 -0.370 0.000 1.253 215 P CA 0.068 63.062 63.100 -0.177 0.000 0.766 215 P CB 1.633 33.307 31.700 -0.042 0.000 0.845 216 T N 2.010 116.365 114.554 -0.332 0.000 2.591 216 T HA 0.530 4.879 4.350 -0.001 0.000 0.274 216 T C -0.699 173.917 174.700 -0.139 0.000 0.945 216 T CA -0.420 61.503 62.100 -0.294 0.000 1.087 216 T CB 0.816 69.448 68.868 -0.394 0.000 1.416 216 T HN 0.483 nan 8.240 nan 0.000 0.514 217 N N -1.026 117.615 118.700 -0.099 0.000 3.091 217 N HA 0.278 5.018 4.740 -0.001 0.000 0.329 217 N C 1.203 176.609 175.510 -0.174 0.000 1.430 217 N CA 0.329 53.337 53.050 -0.070 0.000 0.755 217 N CB -0.112 38.401 38.487 0.044 0.000 1.626 217 N HN 0.653 nan 8.380 nan 0.000 0.614 218 T N -2.982 111.506 114.554 -0.109 0.000 2.803 218 T HA -0.138 4.211 4.350 -0.001 0.000 0.269 218 T C 0.301 174.938 174.700 -0.106 0.000 1.052 218 T CA 1.775 63.798 62.100 -0.128 0.000 1.136 218 T CB -0.674 68.168 68.868 -0.044 0.000 0.864 218 T HN 0.503 nan 8.240 nan 0.000 0.467 219 D N 0.056 120.451 120.400 -0.008 0.000 2.328 219 D HA 0.321 4.960 4.640 -0.001 0.000 0.221 219 D C -0.150 176.316 176.300 0.276 0.000 1.072 219 D CA -0.146 53.930 54.000 0.125 0.000 0.850 219 D CB -0.446 40.412 40.800 0.097 0.000 0.922 219 D HN 0.412 nan 8.370 nan 0.000 0.516 220 F N -0.510 119.479 119.950 0.065 0.000 3.093 220 F HA -0.294 4.232 4.527 -0.001 0.000 0.287 220 F C 0.005 175.904 175.800 0.166 0.000 0.882 220 F CA -0.205 57.833 58.000 0.063 0.000 1.063 220 F CB -2.393 36.582 39.000 -0.042 0.000 1.097 220 F HN 0.135 nan 8.300 nan 0.000 0.604 221 Y N 2.145 122.537 120.300 0.153 0.000 2.729 221 Y HA 0.192 4.742 4.550 -0.001 0.000 0.331 221 Y C 0.904 176.941 175.900 0.228 0.000 1.208 221 Y CA -0.483 57.706 58.100 0.148 0.000 1.521 221 Y CB 0.147 38.663 38.460 0.094 0.000 1.233 221 Y HN 0.242 nan 8.280 nan 0.000 0.539 222 I N 6.025 126.638 120.570 0.073 0.000 3.838 222 I HA 0.099 4.269 4.170 -0.001 0.000 0.320 222 I C 1.445 177.410 176.117 -0.253 0.000 1.429 222 I CA 0.523 61.859 61.300 0.060 0.000 1.223 222 I CB -0.432 37.648 38.000 0.132 0.000 1.147 222 I HN 0.903 nan 8.210 nan 0.000 0.410 223 G N 0.370 108.578 108.800 -0.987 0.000 3.502 223 G HA2 0.275 4.235 3.960 -0.001 0.000 0.267 223 G HA3 0.275 4.235 3.960 -0.001 0.000 0.267 223 G C 0.689 175.363 174.900 -0.378 0.000 1.090 223 G CA -0.152 44.430 45.100 -0.863 0.000 0.795 223 G HN 0.437 nan 8.290 nan 0.000 0.535 224 G N -0.163 108.518 108.800 -0.199 0.000 2.621 224 G HA2 0.304 4.263 3.960 -0.001 0.000 0.271 224 G HA3 0.304 4.263 3.960 -0.001 0.000 0.271 224 G C 0.743 175.641 174.900 -0.004 0.000 1.236 224 G CA -0.275 44.803 45.100 -0.036 0.000 0.958 224 G HN 0.266 nan 8.290 nan 0.000 0.512 225 E N -1.035 119.175 120.200 0.018 0.000 2.051 225 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 225 E C 2.659 179.247 176.600 -0.020 0.000 0.991 225 E CA 1.109 57.515 56.400 0.009 0.000 0.799 225 E CB -0.172 29.546 29.700 0.030 0.000 0.748 225 E HN 0.207 nan 8.360 nan 0.000 0.449 226 V N 1.008 120.922 119.914 0.001 0.000 2.358 226 V HA -0.161 3.959 4.120 -0.001 0.000 0.246 226 V C 2.408 178.491 176.094 -0.018 0.000 1.047 226 V CA 1.903 64.189 62.300 -0.023 0.000 1.035 226 V CB -1.009 30.828 31.823 0.024 0.000 0.658 226 V HN 0.400 nan 8.190 nan 0.000 0.452 227 G N 0.419 109.291 108.800 0.121 0.000 2.476 227 G HA2 -0.320 3.640 3.960 -0.001 0.000 0.218 227 G HA3 -0.320 3.640 3.960 -0.001 0.000 0.218 227 G C 1.461 176.337 174.900 -0.040 0.000 1.164 227 G CA 1.126 46.263 45.100 0.060 0.000 0.768 227 G HN 0.510 nan 8.290 nan 0.000 0.560 228 N N -0.071 118.607 118.700 -0.036 0.000 2.120 228 N HA -0.116 4.623 4.740 -0.001 0.000 0.188 228 N C 2.319 177.769 175.510 -0.101 0.000 1.024 228 N CA 1.647 54.669 53.050 -0.046 0.000 0.852 228 N CB -0.525 37.945 38.487 -0.028 0.000 1.003 228 N HN 0.303 nan 8.380 nan 0.000 0.424 229 T N 1.448 115.912 114.554 -0.149 0.000 2.821 229 T HA 0.043 4.393 4.350 -0.001 0.000 0.267 229 T C 2.100 176.627 174.700 -0.289 0.000 1.046 229 T CA 0.543 62.513 62.100 -0.216 0.000 1.139 229 T CB -0.010 68.687 68.868 -0.286 0.000 0.871 229 T HN 0.095 nan 8.240 nan 0.000 0.454 230 L N 0.455 121.440 121.223 -0.398 0.000 2.056 230 L HA -0.001 4.338 4.340 -0.001 0.000 0.207 230 L C 2.700 179.153 176.870 -0.694 0.000 1.078 230 L CA 1.735 56.136 54.840 -0.733 0.000 0.749 230 L CB -0.539 40.783 42.059 -1.228 0.000 0.901 230 L HN 0.380 nan 8.230 nan 0.000 0.433 231 E N 0.614 120.612 120.200 -0.336 0.000 2.110 231 E HA -0.258 4.092 4.350 -0.001 0.000 0.193 231 E C 2.292 178.864 176.600 -0.047 0.000 0.988 231 E CA 1.009 57.408 56.400 -0.002 0.000 0.804 231 E CB 0.096 29.872 29.700 0.128 0.000 0.745 231 E HN 0.210 nan 8.360 nan 0.000 0.458 232 K N 0.987 121.332 120.400 -0.093 0.000 2.032 232 K HA -0.241 4.078 4.320 -0.001 0.000 0.209 232 K C 2.142 178.689 176.600 -0.088 0.000 1.048 232 K CA 1.762 58.004 56.287 -0.074 0.000 0.927 232 K CB -0.114 32.336 32.500 -0.084 0.000 0.712 232 K HN -0.065 nan 8.250 nan 0.000 0.441 233 K N -0.209 120.104 120.400 -0.145 0.000 2.007 233 K HA -0.042 4.278 4.320 -0.001 0.000 0.206 233 K C 1.946 178.482 176.600 -0.107 0.000 1.047 233 K CA 1.943 58.147 56.287 -0.139 0.000 0.937 233 K CB -0.766 31.617 32.500 -0.195 0.000 0.718 233 K HN 0.239 nan 8.250 nan 0.000 0.438 234 G N -1.064 107.657 108.800 -0.131 0.000 2.683 234 G HA2 0.282 4.241 3.960 -0.001 0.000 0.213 234 G HA3 0.282 4.241 3.960 -0.001 0.000 0.213 234 G C 0.763 175.706 174.900 0.071 0.000 1.142 234 G CA 0.367 45.453 45.100 -0.023 0.000 0.793 234 G HN 0.707 nan 8.290 nan 0.000 0.534 235 G N 0.729 109.568 108.800 0.065 0.000 2.574 235 G HA2 -0.411 3.549 3.960 -0.001 0.000 0.282 235 G HA3 -0.411 3.549 3.960 -0.001 0.000 0.282 235 G C 1.075 176.050 174.900 0.125 0.000 1.257 235 G CA 0.746 45.895 45.100 0.081 0.000 0.956 235 G HN 0.498 nan 8.290 nan 0.000 0.560 236 K N 0.476 120.919 120.400 0.071 0.000 2.074 236 K HA -0.155 4.164 4.320 -0.001 0.000 0.209 236 K C 2.458 179.086 176.600 0.047 0.000 1.048 236 K CA 2.302 58.617 56.287 0.047 0.000 0.926 236 K CB -0.316 32.196 32.500 0.020 0.000 0.713 236 K HN 0.674 nan 8.250 nan 0.000 0.444 237 E N -0.272 119.964 120.200 0.060 0.000 2.070 237 E HA -0.235 4.115 4.350 -0.001 0.000 0.197 237 E C 1.837 178.532 176.600 0.158 0.000 1.004 237 E CA 1.711 58.154 56.400 0.071 0.000 0.805 237 E CB -0.290 29.457 29.700 0.079 0.000 0.744 237 E HN 0.359 nan 8.360 nan 0.000 0.451 238 F N 1.105 121.080 119.950 0.042 0.000 2.113 238 F HA -0.171 4.356 4.527 -0.001 0.000 0.297 238 F C 2.066 177.885 175.800 0.031 0.000 1.103 238 F CA 1.012 59.034 58.000 0.036 0.000 1.248 238 F CB -0.389 38.604 39.000 -0.012 0.000 0.999 238 F HN -0.207 nan 8.300 nan 0.000 0.475 239 V N 0.749 120.563 119.914 -0.167 0.000 2.343 239 V HA -0.279 3.841 4.120 -0.001 0.000 0.247 239 V C 2.244 178.211 176.094 -0.211 0.000 1.051 239 V CA 2.337 64.479 62.300 -0.264 0.000 1.036 239 V CB -0.765 31.028 31.823 -0.050 0.000 0.654 239 V HN 0.353 nan 8.190 nan 0.000 0.451 240 E N 0.238 120.374 120.200 -0.106 0.000 2.150 240 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 240 E C 2.290 178.836 176.600 -0.089 0.000 0.985 240 E CA 1.094 57.446 56.400 -0.080 0.000 0.814 240 E CB -0.297 29.378 29.700 -0.043 0.000 0.752 240 E HN 0.609 nan 8.360 nan 0.000 0.466 241 A N 0.916 123.693 122.820 -0.071 0.000 1.898 241 A HA -0.133 4.186 4.320 -0.001 0.000 0.216 241 A C 2.475 179.949 177.584 -0.184 0.000 1.181 241 A CA 1.058 53.070 52.037 -0.042 0.000 0.620 241 A CB -0.546 18.489 19.000 0.058 0.000 0.819 241 A HN 0.112 nan 8.150 nan 0.000 0.442 242 V N -0.236 119.481 119.914 -0.328 0.000 2.343 242 V HA -0.240 3.879 4.120 -0.001 0.000 0.247 242 V C 2.494 178.355 176.094 -0.388 0.000 1.051 242 V CA 1.893 63.935 62.300 -0.429 0.000 1.036 242 V CB -0.870 30.666 31.823 -0.479 0.000 0.654 242 V HN 0.609 nan 8.190 nan 0.000 0.451 243 L N -0.205 120.865 121.223 -0.255 0.000 2.012 243 L HA -0.186 4.154 4.340 -0.001 0.000 0.210 243 L C 2.629 179.378 176.870 -0.201 0.000 1.073 243 L CA 1.977 56.702 54.840 -0.191 0.000 0.748 243 L CB -0.488 41.502 42.059 -0.115 0.000 0.891 243 L HN 0.279 nan 8.230 nan 0.000 0.431 244 E N -0.438 119.661 120.200 -0.168 0.000 2.118 244 E HA -0.251 4.099 4.350 -0.001 0.000 0.195 244 E C 2.133 178.618 176.600 -0.191 0.000 0.992 244 E CA 1.617 57.937 56.400 -0.134 0.000 0.804 244 E CB -0.249 29.404 29.700 -0.077 0.000 0.741 244 E HN 0.436 nan 8.360 nan 0.000 0.458 245 L N 1.334 122.383 121.223 -0.291 0.000 2.027 245 L HA -0.165 4.174 4.340 -0.001 0.000 0.206 245 L C 2.494 179.032 176.870 -0.553 0.000 1.074 245 L CA 1.797 56.397 54.840 -0.400 0.000 0.745 245 L CB -0.585 41.165 42.059 -0.515 0.000 0.898 245 L HN -0.066 nan 8.230 nan 0.000 0.433 246 R N 0.278 120.334 120.500 -0.740 0.000 2.103 246 R HA -0.187 4.152 4.340 -0.001 0.000 0.242 246 R C 2.187 178.365 176.300 -0.203 0.000 1.142 246 R CA 2.021 57.795 56.100 -0.544 0.000 0.960 246 R CB -0.428 29.668 30.300 -0.339 0.000 0.858 246 R HN 0.437 nan 8.270 nan 0.000 0.439 247 K N 0.289 120.589 120.400 -0.167 0.000 2.097 247 K HA -0.142 4.177 4.320 -0.001 0.000 0.205 247 K C 2.033 178.590 176.600 -0.071 0.000 1.050 247 K CA 1.646 57.879 56.287 -0.089 0.000 0.938 247 K CB -0.181 32.275 32.500 -0.074 0.000 0.718 247 K HN 0.282 nan 8.250 nan 0.000 0.442 248 K N 1.065 121.409 120.400 -0.093 0.000 2.076 248 K HA -0.124 4.195 4.320 -0.001 0.000 0.204 248 K C 1.676 178.254 176.600 -0.036 0.000 1.051 248 K CA 1.708 57.960 56.287 -0.058 0.000 0.949 248 K CB -0.076 32.388 32.500 -0.060 0.000 0.726 248 K HN -0.038 nan 8.250 nan 0.000 0.443 249 N N -0.215 118.456 118.700 -0.049 0.000 2.333 249 N HA 0.025 4.764 4.740 -0.001 0.000 0.178 249 N C 0.397 175.942 175.510 0.060 0.000 1.018 249 N CA 1.203 54.265 53.050 0.020 0.000 0.882 249 N CB 0.379 38.903 38.487 0.060 0.000 0.984 249 N HN 0.502 nan 8.380 nan 0.000 0.434 250 G N -0.539 108.292 108.800 0.051 0.000 2.741 250 G HA2 -0.223 3.737 3.960 -0.001 0.000 0.222 250 G HA3 -0.223 3.737 3.960 -0.001 0.000 0.222 250 G C -2.541 172.471 174.900 0.187 0.000 1.364 250 G CA -0.571 44.579 45.100 0.084 0.000 0.866 250 G HN 0.215 nan 8.290 nan 0.000 0.555 251 P HA 0.353 nan 4.420 nan 0.000 0.267 251 P C 0.039 177.405 177.300 0.109 0.000 1.200 251 P CA -0.385 62.804 63.100 0.148 0.000 0.772 251 P CB 0.550 32.292 31.700 0.070 0.000 0.855 252 L N 3.170 124.378 121.223 -0.025 0.000 2.315 252 L HA 0.221 4.561 4.340 -0.001 0.000 0.283 252 L C 0.522 177.340 176.870 -0.087 0.000 1.089 252 L CA -0.210 54.545 54.840 -0.140 0.000 0.833 252 L CB -0.330 41.391 42.059 -0.563 0.000 1.170 252 L HN 0.242 nan 8.230 nan 0.000 0.442 253 E N 2.732 122.913 120.200 -0.031 0.000 2.408 253 E HA 0.141 4.491 4.350 -0.001 0.000 0.259 253 E C -0.549 176.035 176.600 -0.028 0.000 1.110 253 E CA -0.225 56.165 56.400 -0.017 0.000 0.929 253 E CB 0.855 30.557 29.700 0.004 0.000 0.971 253 E HN 0.390 nan 8.360 nan 0.000 0.438 254 V N 3.195 123.100 119.914 -0.014 0.000 2.583 254 V HA 0.025 4.144 4.120 -0.001 0.000 0.302 254 V C 1.175 177.267 176.094 -0.003 0.000 1.033 254 V CA 1.501 63.797 62.300 -0.007 0.000 1.194 254 V CB -0.359 31.466 31.823 0.003 0.000 0.879 254 V HN 0.892 nan 8.190 nan 0.000 0.482 255 A N 3.473 126.291 122.820 -0.003 0.000 2.945 255 A HA -0.152 4.167 4.320 -0.001 0.000 0.263 255 A C 1.078 178.662 177.584 0.001 0.000 1.293 255 A CA 0.839 52.878 52.037 0.003 0.000 0.944 255 A CB -1.957 17.051 19.000 0.012 0.000 1.093 255 A HN 1.824 nan 8.150 nan 0.000 0.786 256 G N -1.206 107.587 108.800 -0.011 0.000 2.527 256 G HA2 0.670 4.630 3.960 -0.001 0.000 0.248 256 G HA3 0.670 4.630 3.960 -0.001 0.000 0.248 256 G C 0.009 174.914 174.900 0.009 0.000 1.231 256 G CA 0.503 45.603 45.100 -0.001 0.000 0.838 256 G HN 1.989 nan 8.290 nan 0.000 0.570 257 A N 0.269 123.111 122.820 0.036 0.000 2.355 257 A HA 0.926 5.245 4.320 -0.001 0.000 0.317 257 A C 0.000 177.644 177.584 0.100 0.000 1.094 257 A CA -0.006 52.069 52.037 0.062 0.000 0.764 257 A CB 1.673 20.699 19.000 0.043 0.000 1.230 257 A HN 1.982 nan 8.150 nan 0.000 0.448 258 A N 0.887 123.814 122.820 0.178 0.000 2.566 258 A HA 0.834 5.153 4.320 -0.001 0.000 0.292 258 A C -1.370 176.379 177.584 0.275 0.000 1.112 258 A CA -0.549 51.619 52.037 0.219 0.000 0.707 258 A CB 1.554 20.750 19.000 0.327 0.000 1.302 258 A HN 1.990 nan 8.150 nan 0.000 0.409 259 V N 1.181 121.217 119.914 0.204 0.000 2.656 259 V HA 0.786 4.906 4.120 -0.001 0.000 0.307 259 V C -0.200 176.020 176.094 0.210 0.000 1.051 259 V CA 0.306 62.721 62.300 0.191 0.000 0.893 259 V CB 2.075 33.905 31.823 0.012 0.000 0.999 259 V HN 1.632 nan 8.190 nan 0.000 0.426 260 S N 5.309 121.186 115.700 0.295 0.000 2.638 260 S HA 0.912 5.382 4.470 -0.001 0.000 0.302 260 S C -0.041 174.690 174.600 0.218 0.000 1.096 260 S CA -0.263 58.063 58.200 0.209 0.000 0.953 260 S CB 1.805 65.121 63.200 0.193 0.000 1.107 260 S HN 1.733 nan 8.310 nan 0.000 0.503 261 A N 0.396 123.252 122.820 0.060 0.000 2.498 261 A HA 0.537 4.856 4.320 -0.001 0.000 0.239 261 A C 1.044 178.467 177.584 -0.268 0.000 1.068 261 A CA -0.113 51.809 52.037 -0.192 0.000 0.766 261 A CB -0.687 17.968 19.000 -0.575 0.000 1.003 261 A HN 1.457 nan 8.150 nan 0.000 0.497 262 G N 1.996 110.633 108.800 -0.273 0.000 3.471 262 G HA2 0.268 4.227 3.960 -0.001 0.000 0.254 262 G HA3 0.268 4.227 3.960 -0.001 0.000 0.254 262 G C 0.197 175.049 174.900 -0.080 0.000 1.199 262 G CA -0.324 44.699 45.100 -0.128 0.000 1.683 262 G HN 0.776 nan 8.290 nan 0.000 0.625 263 H N 0.402 119.493 119.070 0.034 0.000 3.070 263 H HA 0.205 4.761 4.556 -0.001 0.000 0.313 263 H C 1.542 176.898 175.328 0.046 0.000 0.997 263 H CA 1.028 57.090 56.048 0.024 0.000 1.438 263 H CB 1.007 30.790 29.762 0.035 0.000 1.455 263 H HN 0.482 nan 8.280 nan 0.000 0.575 264 G N 2.686 111.565 108.800 0.131 0.000 2.176 264 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.253 264 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.253 264 G C 0.032 174.925 174.900 -0.013 0.000 0.979 264 G CA 0.225 45.358 45.100 0.055 0.000 0.641 264 G HN 0.517 nan 8.290 nan 0.000 0.530 265 L N -0.558 120.647 121.223 -0.030 0.000 2.341 265 L HA 0.509 4.848 4.340 -0.001 0.000 0.267 265 L C -1.174 175.643 176.870 -0.088 0.000 1.009 265 L CA -2.347 52.440 54.840 -0.089 0.000 0.819 265 L CB 1.857 43.840 42.059 -0.126 0.000 1.323 265 L HN -0.171 nan 8.230 nan 0.000 0.425 266 P HA -0.108 nan 4.420 nan 0.000 0.216 266 P C 0.132 177.370 177.300 -0.104 0.000 1.150 266 P CA 0.710 63.751 63.100 -0.098 0.000 0.837 266 P CB 0.121 31.757 31.700 -0.107 0.000 0.786 267 A N 0.053 122.806 122.820 -0.111 0.000 2.462 267 A HA 0.031 4.350 4.320 -0.001 0.000 0.243 267 A C 1.410 178.909 177.584 -0.141 0.000 1.076 267 A CA 0.031 52.008 52.037 -0.100 0.000 0.773 267 A CB 0.139 19.086 19.000 -0.088 0.000 1.010 267 A HN 0.052 nan 8.150 nan 0.000 0.493 268 K N 0.753 121.053 120.400 -0.166 0.000 2.026 268 K HA -0.021 4.298 4.320 -0.001 0.000 0.208 268 K C -0.568 175.640 176.600 -0.654 0.000 1.048 268 K CA 1.301 57.339 56.287 -0.415 0.000 0.929 268 K CB -0.085 32.162 32.500 -0.421 0.000 0.713 268 K HN 0.677 nan 8.250 nan 0.000 0.439 269 F N -0.662 119.256 119.950 -0.053 0.000 2.593 269 F HA 0.341 4.868 4.527 -0.000 0.000 0.320 269 F C -0.514 175.249 175.800 -0.061 0.000 1.060 269 F CA -1.360 56.608 58.000 -0.053 0.000 0.940 269 F CB 1.648 40.625 39.000 -0.038 0.000 1.268 269 F HN -0.421 nan 8.300 nan 0.000 0.475 270 V N 3.483 123.490 119.914 0.155 0.000 2.384 270 V HA 0.399 4.519 4.120 -0.001 0.000 0.287 270 V C -0.187 175.862 176.094 -0.075 0.000 1.020 270 V CA -0.665 61.630 62.300 -0.008 0.000 0.850 270 V CB 1.496 33.313 31.823 -0.010 0.000 0.987 270 V HN 0.520 nan 8.190 nan 0.000 0.436 271 I N 5.234 125.734 120.570 -0.117 0.000 2.315 271 I HA 0.363 4.533 4.170 -0.001 0.000 0.291 271 I C 0.037 176.085 176.117 -0.116 0.000 1.006 271 I CA -0.338 60.920 61.300 -0.071 0.000 1.265 271 I CB 0.553 38.509 38.000 -0.074 0.000 1.387 271 I HN 0.579 nan 8.210 nan 0.000 0.475 272 H N 5.380 124.550 119.070 0.166 0.000 2.489 272 H HA 0.388 4.943 4.556 -0.001 0.000 0.322 272 H C -0.458 174.893 175.328 0.039 0.000 1.091 272 H CA -0.580 55.567 56.048 0.165 0.000 1.291 272 H CB 1.829 31.805 29.762 0.357 0.000 1.436 272 H HN 0.693 nan 8.280 nan 0.000 0.480 273 C N 2.510 121.839 119.300 0.047 0.000 2.563 273 C HA 0.380 4.839 4.460 -0.001 0.000 0.314 273 C C 0.348 175.288 174.990 -0.082 0.000 1.199 273 C CA -1.193 57.821 59.018 -0.007 0.000 1.564 273 C CB 1.050 28.806 27.740 0.026 0.000 2.173 273 C HN 0.749 nan 8.230 nan 0.000 0.485 274 N N 2.308 120.955 118.700 -0.088 0.000 2.448 274 N HA 0.152 4.891 4.740 -0.001 0.000 0.250 274 N C -0.015 175.472 175.510 -0.039 0.000 1.136 274 N CA 0.578 53.569 53.050 -0.097 0.000 0.953 274 N CB 0.862 39.289 38.487 -0.100 0.000 1.251 274 N HN 0.885 nan 8.380 nan 0.000 0.502 275 S N 4.796 120.477 115.700 -0.033 0.000 2.510 275 S HA 0.280 4.749 4.470 -0.001 0.000 0.279 275 S C -2.234 172.401 174.600 0.058 0.000 1.284 275 S CA -1.115 57.086 58.200 0.001 0.000 1.059 275 S CB 0.309 63.507 63.200 -0.003 0.000 0.901 275 S HN 0.434 nan 8.310 nan 0.000 0.491 276 P HA 0.135 nan 4.420 nan 0.000 0.272 276 P C -0.791 176.715 177.300 0.344 0.000 1.223 276 P CA -0.410 62.810 63.100 0.199 0.000 0.784 276 P CB 0.506 32.354 31.700 0.246 0.000 0.923 277 V N 3.543 123.616 119.914 0.265 0.000 2.465 277 V HA 0.095 4.215 4.120 -0.001 0.000 0.279 277 V C 0.656 176.884 176.094 0.223 0.000 1.045 277 V CA -0.758 61.698 62.300 0.260 0.000 0.938 277 V CB 0.722 32.626 31.823 0.134 0.000 0.986 277 V HN 0.664 nan 8.190 nan 0.000 0.467 278 W N 5.525 126.796 121.300 -0.047 0.000 2.347 278 W HA 0.338 4.998 4.660 -0.001 0.000 0.333 278 W C 1.019 177.392 176.519 -0.244 0.000 1.383 278 W CA 0.940 57.989 57.345 -0.493 0.000 1.283 278 W CB 0.601 29.743 29.460 -0.530 0.000 1.253 278 W HN 0.938 nan 8.180 nan 0.000 0.563 279 G N 3.190 111.424 108.800 -0.944 0.000 2.232 279 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.226 279 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.226 279 G C 0.147 174.823 174.900 -0.373 0.000 0.996 279 G CA 0.048 44.707 45.100 -0.734 0.000 0.626 279 G HN 1.130 nan 8.290 nan 0.000 0.509 280 A N 0.752 123.436 122.820 -0.227 0.000 2.386 280 A HA 0.510 4.830 4.320 -0.001 0.000 0.248 280 A C 0.347 177.863 177.584 -0.112 0.000 1.082 280 A CA 0.245 52.215 52.037 -0.113 0.000 0.789 280 A CB 0.218 19.201 19.000 -0.027 0.000 1.025 280 A HN 0.337 nan 8.150 nan 0.000 0.490 281 D N 1.721 122.074 120.400 -0.078 0.000 2.443 281 D HA 0.085 4.725 4.640 -0.001 0.000 0.239 281 D C 0.148 176.432 176.300 -0.027 0.000 1.136 281 D CA 0.558 54.520 54.000 -0.064 0.000 0.879 281 D CB 0.504 41.276 40.800 -0.047 0.000 1.195 281 D HN 0.528 nan 8.370 nan 0.000 0.443 282 K N 0.287 120.675 120.400 -0.020 0.000 3.130 282 K HA -0.216 4.103 4.320 -0.001 0.000 0.282 282 K C 1.471 178.111 176.600 0.067 0.000 1.145 282 K CA 0.714 57.012 56.287 0.019 0.000 0.831 282 K CB -2.426 30.085 32.500 0.018 0.000 1.226 282 K HN 0.752 nan 8.250 nan 0.000 0.478 283 C N -0.380 118.966 119.300 0.076 0.000 2.419 283 C HA -0.053 4.407 4.460 -0.001 0.000 0.281 283 C C 2.187 177.411 174.990 0.390 0.000 1.336 283 C CA 0.763 59.910 59.018 0.215 0.000 1.770 283 C CB -0.134 27.706 27.740 0.166 0.000 1.929 283 C HN 0.433 nan 8.230 nan 0.000 0.509 284 E N 1.500 121.887 120.200 0.311 0.000 2.046 284 E HA -0.176 4.174 4.350 -0.001 0.000 0.190 284 E C 2.090 178.796 176.600 0.176 0.000 0.982 284 E CA 1.115 57.713 56.400 0.330 0.000 0.800 284 E CB -0.711 29.145 29.700 0.259 0.000 0.756 284 E HN 0.796 nan 8.360 nan 0.000 0.449 285 E N 1.377 121.649 120.200 0.119 0.000 2.058 285 E HA -0.170 4.180 4.350 -0.001 0.000 0.194 285 E C 2.350 178.986 176.600 0.060 0.000 0.997 285 E CA 0.791 57.233 56.400 0.069 0.000 0.801 285 E CB -0.077 29.653 29.700 0.050 0.000 0.746 285 E HN 0.208 nan 8.360 nan 0.000 0.450 286 L N 0.908 122.178 121.223 0.078 0.000 2.131 286 L HA -0.182 4.158 4.340 -0.001 0.000 0.210 286 L C 2.743 179.638 176.870 0.042 0.000 1.092 286 L CA 0.556 55.433 54.840 0.062 0.000 0.759 286 L CB -0.367 41.739 42.059 0.078 0.000 0.903 286 L HN 0.275 nan 8.230 nan 0.000 0.435 287 L N -0.157 121.094 121.223 0.047 0.000 1.994 287 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 287 L C 2.599 179.433 176.870 -0.060 0.000 1.071 287 L CA 1.611 56.419 54.840 -0.053 0.000 0.745 287 L CB -0.199 41.764 42.059 -0.160 0.000 0.892 287 L HN 0.334 nan 8.230 nan 0.000 0.431 288 E N -0.192 119.988 120.200 -0.033 0.000 2.049 288 E HA -0.342 4.008 4.350 -0.001 0.000 0.198 288 E C 2.130 178.710 176.600 -0.034 0.000 1.007 288 E CA 1.794 58.167 56.400 -0.045 0.000 0.809 288 E CB -0.124 29.566 29.700 -0.017 0.000 0.749 288 E HN 0.364 nan 8.360 nan 0.000 0.450 289 K N 0.384 120.780 120.400 -0.007 0.000 2.032 289 K HA -0.188 4.132 4.320 -0.001 0.000 0.209 289 K C 2.405 179.006 176.600 0.001 0.000 1.048 289 K CA 1.978 58.267 56.287 0.003 0.000 0.927 289 K CB -0.221 32.287 32.500 0.013 0.000 0.712 289 K HN 0.213 nan 8.250 nan 0.000 0.441 290 T N -1.503 113.050 114.554 -0.001 0.000 2.821 290 T HA -0.079 4.271 4.350 -0.001 0.000 0.267 290 T C 1.953 176.671 174.700 0.031 0.000 1.046 290 T CA 1.355 63.463 62.100 0.013 0.000 1.139 290 T CB -0.419 68.456 68.868 0.011 0.000 0.871 290 T HN 0.025 nan 8.240 nan 0.000 0.454 291 V N 1.943 121.850 119.914 -0.011 0.000 2.295 291 V HA -0.161 3.958 4.120 -0.001 0.000 0.246 291 V C 2.862 178.927 176.094 -0.049 0.000 1.049 291 V CA 2.140 64.410 62.300 -0.049 0.000 1.024 291 V CB -0.596 31.058 31.823 -0.281 0.000 0.648 291 V HN 0.549 nan 8.190 nan 0.000 0.447 292 K N 0.082 120.440 120.400 -0.069 0.000 2.103 292 K HA -0.179 4.141 4.320 -0.001 0.000 0.207 292 K C 1.997 178.554 176.600 -0.071 0.000 1.048 292 K CA 1.574 57.817 56.287 -0.074 0.000 0.930 292 K CB -0.329 32.199 32.500 0.046 0.000 0.716 292 K HN 0.435 nan 8.250 nan 0.000 0.444 293 N N 0.833 119.527 118.700 -0.010 0.000 2.188 293 N HA -0.116 4.623 4.740 -0.001 0.000 0.184 293 N C 1.842 177.347 175.510 -0.007 0.000 1.018 293 N CA 0.959 54.011 53.050 0.004 0.000 0.858 293 N CB -0.596 37.902 38.487 0.019 0.000 0.989 293 N HN 0.194 nan 8.380 nan 0.000 0.426 294 C N 0.783 120.099 119.300 0.026 0.000 2.429 294 C HA 0.013 4.472 4.460 -0.001 0.000 0.277 294 C C 2.797 177.764 174.990 -0.038 0.000 1.262 294 C CA 0.207 59.244 59.018 0.032 0.000 1.733 294 C CB -1.220 26.614 27.740 0.156 0.000 2.010 294 C HN 0.405 nan 8.230 nan 0.000 0.483 295 L N 1.072 122.228 121.223 -0.112 0.000 2.046 295 L HA -0.147 4.192 4.340 -0.001 0.000 0.208 295 L C 2.879 179.529 176.870 -0.367 0.000 1.077 295 L CA 1.598 56.200 54.840 -0.397 0.000 0.747 295 L CB -0.735 40.672 42.059 -1.086 0.000 0.896 295 L HN 0.338 nan 8.230 nan 0.000 0.432 296 A N -0.184 122.500 122.820 -0.227 0.000 1.902 296 A HA -0.209 4.111 4.320 -0.001 0.000 0.217 296 A C 2.190 179.772 177.584 -0.003 0.000 1.181 296 A CA 1.552 53.597 52.037 0.013 0.000 0.623 296 A CB -0.623 18.425 19.000 0.080 0.000 0.818 296 A HN 0.308 nan 8.150 nan 0.000 0.443 297 L N -0.170 121.034 121.223 -0.031 0.000 2.027 297 L HA -0.025 4.314 4.340 -0.001 0.000 0.206 297 L C 2.688 179.522 176.870 -0.060 0.000 1.074 297 L CA 2.155 56.973 54.840 -0.037 0.000 0.745 297 L CB -1.049 40.991 42.059 -0.031 0.000 0.898 297 L HN 0.347 nan 8.230 nan 0.000 0.433 298 A N -0.870 121.912 122.820 -0.064 0.000 1.883 298 A HA -0.265 4.055 4.320 -0.001 0.000 0.217 298 A C 2.128 179.703 177.584 -0.015 0.000 1.186 298 A CA 2.025 54.030 52.037 -0.053 0.000 0.624 298 A CB -0.946 18.033 19.000 -0.034 0.000 0.822 298 A HN 0.532 nan 8.150 nan 0.000 0.444 299 D N -0.499 119.911 120.400 0.017 0.000 2.117 299 D HA -0.153 4.487 4.640 -0.001 0.000 0.197 299 D C 1.600 177.918 176.300 0.030 0.000 0.987 299 D CA 1.626 55.662 54.000 0.061 0.000 0.829 299 D CB -0.394 40.480 40.800 0.124 0.000 0.961 299 D HN 0.472 nan 8.370 nan 0.000 0.460 300 D N 0.153 120.558 120.400 0.009 0.000 2.182 300 D HA -0.098 4.541 4.640 -0.001 0.000 0.201 300 D C 1.310 177.589 176.300 -0.034 0.000 0.986 300 D CA 0.996 54.992 54.000 -0.008 0.000 0.847 300 D CB 0.134 40.926 40.800 -0.013 0.000 0.942 300 D HN 0.113 nan 8.370 nan 0.000 0.467 301 K N -0.102 120.256 120.400 -0.070 0.000 2.444 301 K HA 0.068 4.388 4.320 -0.001 0.000 0.193 301 K C -0.018 176.550 176.600 -0.052 0.000 1.024 301 K CA -0.014 56.206 56.287 -0.112 0.000 1.077 301 K CB 0.488 32.830 32.500 -0.263 0.000 0.833 301 K HN -0.103 nan 8.250 nan 0.000 0.517 302 K N 0.669 121.065 120.400 -0.007 0.000 3.117 302 K HA -0.177 4.143 4.320 -0.001 0.000 0.269 302 K C -0.461 176.168 176.600 0.047 0.000 1.098 302 K CA 0.651 56.956 56.287 0.029 0.000 0.785 302 K CB -2.380 30.138 32.500 0.031 0.000 1.242 302 K HN 0.285 nan 8.250 nan 0.000 0.491 303 L N 0.506 121.755 121.223 0.044 0.000 2.395 303 L HA 0.165 4.504 4.340 -0.001 0.000 0.269 303 L C 1.788 178.712 176.870 0.090 0.000 1.133 303 L CA -0.143 54.742 54.840 0.075 0.000 0.812 303 L CB 0.537 42.635 42.059 0.066 0.000 1.125 303 L HN 0.062 nan 8.230 nan 0.000 0.452 304 K N 0.576 121.032 120.400 0.094 0.000 2.352 304 K HA 0.089 4.409 4.320 -0.001 0.000 0.194 304 K C 0.205 176.857 176.600 0.086 0.000 1.038 304 K CA 0.257 56.596 56.287 0.086 0.000 1.023 304 K CB 0.555 33.097 32.500 0.071 0.000 0.840 304 K HN 0.728 nan 8.250 nan 0.000 0.519 305 S N 0.082 115.844 115.700 0.103 0.000 2.556 305 S HA 0.620 5.090 4.470 -0.001 0.000 0.271 305 S C -1.112 173.568 174.600 0.133 0.000 1.135 305 S CA -0.969 57.301 58.200 0.117 0.000 0.858 305 S CB 1.909 65.210 63.200 0.170 0.000 1.114 305 S HN 0.161 nan 8.310 nan 0.000 0.468 306 I N 1.075 121.733 120.570 0.147 0.000 2.722 306 I HA 0.731 4.901 4.170 -0.001 0.000 0.292 306 I C -1.444 174.767 176.117 0.156 0.000 1.267 306 I CA -0.804 60.539 61.300 0.071 0.000 1.036 306 I CB 1.876 39.853 38.000 -0.039 0.000 1.281 306 I HN 1.116 nan 8.210 nan 0.000 0.423 307 A N 6.922 129.773 122.820 0.053 0.000 2.304 307 A HA 0.762 5.082 4.320 -0.001 0.000 0.314 307 A C -1.600 175.944 177.584 -0.066 0.000 1.187 307 A CA -0.273 51.847 52.037 0.138 0.000 0.810 307 A CB 0.466 19.510 19.000 0.073 0.000 1.183 307 A HN 0.550 nan 8.150 nan 0.000 0.487 308 F N 4.135 124.183 119.950 0.164 0.000 2.443 308 F HA 0.561 5.087 4.527 -0.001 0.000 0.335 308 F C -1.781 174.076 175.800 0.096 0.000 1.104 308 F CA -1.853 56.238 58.000 0.152 0.000 1.013 308 F CB 2.267 41.411 39.000 0.240 0.000 1.136 308 F HN 0.402 nan 8.300 nan 0.000 0.470 309 P HA 0.085 nan 4.420 nan 0.000 0.297 309 P C -0.492 176.895 177.300 0.145 0.000 1.307 309 P CA -0.686 62.434 63.100 0.033 0.000 0.773 309 P CB 1.037 32.743 31.700 0.011 0.000 1.265 310 S N 0.077 115.783 115.700 0.010 0.000 4.051 310 S HA 0.156 4.625 4.470 -0.001 0.000 0.215 310 S C 0.632 175.283 174.600 0.085 0.000 1.289 310 S CA -0.494 57.801 58.200 0.158 0.000 0.907 310 S CB -2.267 60.981 63.200 0.080 0.000 1.603 310 S HN 0.163 nan 8.310 nan 0.000 0.453 311 I N 2.914 123.540 120.570 0.093 0.000 2.996 311 I HA -0.027 4.142 4.170 -0.001 0.000 0.310 311 I C 1.590 177.626 176.117 -0.135 0.000 1.225 311 I CA 1.249 62.551 61.300 0.003 0.000 1.442 311 I CB -0.097 37.909 38.000 0.010 0.000 1.334 311 I HN 0.760 nan 8.210 nan 0.000 0.550 312 G N 4.134 112.882 108.800 -0.087 0.000 2.232 312 G HA2 -0.298 3.662 3.960 -0.001 0.000 0.226 312 G HA3 -0.298 3.662 3.960 -0.001 0.000 0.226 312 G C 0.782 175.765 174.900 0.137 0.000 0.996 312 G CA 0.308 45.353 45.100 -0.090 0.000 0.626 312 G HN 0.746 nan 8.290 nan 0.000 0.509 313 S N 0.413 116.156 115.700 0.070 0.000 2.557 313 S HA 0.595 5.064 4.470 -0.001 0.000 0.223 313 S C 1.521 176.170 174.600 0.082 0.000 0.969 313 S CA 0.869 59.132 58.200 0.104 0.000 0.927 313 S CB 0.709 63.946 63.200 0.062 0.000 0.806 313 S HN 1.387 nan 8.310 nan 0.000 0.489 314 G N 1.950 110.802 108.800 0.087 0.000 2.992 314 G HA2 0.245 4.205 3.960 -0.001 0.000 0.201 314 G HA3 0.245 4.205 3.960 -0.001 0.000 0.201 314 G C 0.961 175.918 174.900 0.095 0.000 2.057 314 G CA -0.523 44.623 45.100 0.077 0.000 0.800 314 G HN 0.319 nan 8.290 nan 0.000 0.700 315 R N 0.232 120.789 120.500 0.095 0.000 2.152 315 R HA 0.038 4.378 4.340 -0.001 0.000 0.232 315 R C 1.942 178.327 176.300 0.141 0.000 1.117 315 R CA 1.105 57.270 56.100 0.109 0.000 0.981 315 R CB -0.269 30.091 30.300 0.101 0.000 0.870 315 R HN 0.425 nan 8.270 nan 0.000 0.451 316 N N -1.119 117.683 118.700 0.170 0.000 2.398 316 N HA 0.021 4.760 4.740 -0.001 0.000 0.188 316 N C 0.549 176.252 175.510 0.321 0.000 1.122 316 N CA 0.367 53.562 53.050 0.241 0.000 0.866 316 N CB 0.741 39.388 38.487 0.267 0.000 0.970 316 N HN 0.354 nan 8.380 nan 0.000 0.462 317 G N 0.809 109.756 108.800 0.245 0.000 2.179 317 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.260 317 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.260 317 G C 0.091 175.010 174.900 0.032 0.000 0.977 317 G CA -0.324 44.887 45.100 0.186 0.000 0.641 317 G HN 0.213 nan 8.290 nan 0.000 0.533 318 F N 1.991 121.885 119.950 -0.092 0.000 2.602 318 F HA 0.366 4.893 4.527 -0.001 0.000 0.367 318 F C -1.123 174.372 175.800 -0.507 0.000 1.126 318 F CA -1.078 56.657 58.000 -0.442 0.000 1.321 318 F CB 0.260 39.151 39.000 -0.180 0.000 1.094 318 F HN -0.079 nan 8.300 nan 0.000 0.594 319 P HA -0.012 nan 4.420 nan 0.000 0.265 319 P C 0.218 177.456 177.300 -0.105 0.000 1.193 319 P CA -0.103 62.802 63.100 -0.325 0.000 0.765 319 P CB 0.573 32.033 31.700 -0.401 0.000 0.823 320 K N 3.220 123.595 120.400 -0.042 0.000 2.057 320 K HA -0.213 4.107 4.320 -0.001 0.000 0.207 320 K C 1.847 178.480 176.600 0.056 0.000 1.049 320 K CA 1.928 58.229 56.287 0.023 0.000 0.931 320 K CB -0.528 31.990 32.500 0.030 0.000 0.714 320 K HN 0.608 nan 8.250 nan 0.000 0.440 321 Q N 0.855 120.675 119.800 0.034 0.000 2.079 321 Q HA -0.085 4.255 4.340 -0.001 0.000 0.200 321 Q C 1.816 177.844 176.000 0.046 0.000 0.974 321 Q CA 2.147 57.982 55.803 0.054 0.000 0.840 321 Q CB -0.671 28.084 28.738 0.028 0.000 0.898 321 Q HN 0.122 nan 8.270 nan 0.000 0.430 322 T N 0.989 115.554 114.554 0.019 0.000 2.652 322 T HA -0.151 4.199 4.350 -0.001 0.000 0.267 322 T C 1.974 176.728 174.700 0.089 0.000 1.039 322 T CA 1.696 63.828 62.100 0.053 0.000 1.153 322 T CB -0.836 68.038 68.868 0.010 0.000 0.863 322 T HN 0.543 nan 8.240 nan 0.000 0.428 323 A N 1.674 124.547 122.820 0.088 0.000 1.873 323 A HA -0.013 4.307 4.320 -0.001 0.000 0.218 323 A C 2.667 180.238 177.584 -0.021 0.000 1.193 323 A CA 2.275 54.288 52.037 -0.040 0.000 0.629 323 A CB -1.286 17.671 19.000 -0.072 0.000 0.826 323 A HN 0.543 nan 8.150 nan 0.000 0.447 324 A N -1.557 121.307 122.820 0.074 0.000 1.898 324 A HA -0.158 4.162 4.320 -0.001 0.000 0.216 324 A C 2.107 179.627 177.584 -0.107 0.000 1.181 324 A CA 1.651 53.739 52.037 0.084 0.000 0.620 324 A CB -0.431 18.762 19.000 0.322 0.000 0.819 324 A HN 0.517 nan 8.150 nan 0.000 0.442 325 Q N -0.307 119.479 119.800 -0.023 0.000 2.172 325 Q HA 0.021 4.360 4.340 -0.001 0.000 0.200 325 Q C 2.114 178.067 176.000 -0.078 0.000 0.964 325 Q CA 0.849 56.627 55.803 -0.042 0.000 0.855 325 Q CB -0.401 28.340 28.738 0.004 0.000 0.918 325 Q HN 0.721 nan 8.270 nan 0.000 0.444 326 L N -0.096 121.086 121.223 -0.068 0.000 2.056 326 L HA -0.140 4.199 4.340 -0.001 0.000 0.207 326 L C 2.303 179.077 176.870 -0.161 0.000 1.078 326 L CA 0.858 55.654 54.840 -0.074 0.000 0.749 326 L CB -0.376 41.665 42.059 -0.030 0.000 0.901 326 L HN 0.150 nan 8.230 nan 0.000 0.433 327 I N -0.436 119.981 120.570 -0.255 0.000 2.202 327 I HA -0.290 3.879 4.170 -0.001 0.000 0.242 327 I C 2.382 178.237 176.117 -0.436 0.000 1.091 327 I CA 1.251 62.318 61.300 -0.389 0.000 1.368 327 I CB -0.207 37.513 38.000 -0.467 0.000 1.058 327 I HN 0.182 nan 8.210 nan 0.000 0.410 328 L N 0.702 121.654 121.223 -0.452 0.000 2.056 328 L HA -0.215 4.124 4.340 -0.001 0.000 0.207 328 L C 2.657 179.426 176.870 -0.167 0.000 1.078 328 L CA 1.359 55.996 54.840 -0.339 0.000 0.749 328 L CB -0.629 41.259 42.059 -0.285 0.000 0.901 328 L HN 0.254 nan 8.230 nan 0.000 0.433 329 K N 0.772 121.096 120.400 -0.128 0.000 2.063 329 K HA -0.218 4.101 4.320 -0.001 0.000 0.208 329 K C 2.102 178.668 176.600 -0.056 0.000 1.048 329 K CA 1.599 57.847 56.287 -0.065 0.000 0.928 329 K CB -0.110 32.362 32.500 -0.047 0.000 0.713 329 K HN 0.254 nan 8.250 nan 0.000 0.442 330 A N 1.139 123.900 122.820 -0.097 0.000 1.930 330 A HA -0.068 4.251 4.320 -0.001 0.000 0.217 330 A C 2.085 179.641 177.584 -0.046 0.000 1.175 330 A CA 1.286 53.275 52.037 -0.080 0.000 0.627 330 A CB -0.459 18.465 19.000 -0.127 0.000 0.815 330 A HN 0.357 nan 8.150 nan 0.000 0.443 331 I N -0.499 120.017 120.570 -0.089 0.000 2.179 331 I HA -0.225 3.945 4.170 -0.001 0.000 0.242 331 I C 2.734 179.005 176.117 0.257 0.000 1.088 331 I CA 1.442 62.773 61.300 0.052 0.000 1.357 331 I CB -0.302 37.690 38.000 -0.012 0.000 1.051 331 I HN 0.206 nan 8.210 nan 0.000 0.409 332 S N -0.098 115.687 115.700 0.140 0.000 2.370 332 S HA -0.233 4.236 4.470 -0.001 0.000 0.226 332 S C 2.210 176.905 174.600 0.158 0.000 1.033 332 S CA 1.907 60.207 58.200 0.167 0.000 1.011 332 S CB -0.333 62.912 63.200 0.076 0.000 0.852 332 S HN 0.497 nan 8.310 nan 0.000 0.457 333 S N -0.139 115.609 115.700 0.081 0.000 2.368 333 S HA -0.144 4.325 4.470 -0.001 0.000 0.224 333 S C 1.697 176.292 174.600 -0.008 0.000 1.029 333 S CA 1.128 59.339 58.200 0.018 0.000 0.988 333 S CB -0.544 62.655 63.200 -0.000 0.000 0.838 333 S HN 0.613 nan 8.310 nan 0.000 0.462 334 Y N 1.017 121.257 120.300 -0.100 0.000 2.128 334 Y HA -0.155 4.394 4.550 -0.001 0.000 0.284 334 Y C 1.663 177.380 175.900 -0.305 0.000 1.154 334 Y CA 2.166 60.120 58.100 -0.242 0.000 1.149 334 Y CB -0.622 37.621 38.460 -0.361 0.000 0.976 334 Y HN 0.371 nan 8.280 nan 0.000 0.505 335 F N -1.606 118.383 119.950 0.064 0.000 2.456 335 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 335 F C 2.241 177.995 175.800 -0.076 0.000 1.104 335 F CA 0.832 58.850 58.000 0.030 0.000 1.435 335 F CB -0.671 38.426 39.000 0.162 0.000 1.078 335 F HN -0.125 nan 8.300 nan 0.000 0.546 336 V N -0.381 119.495 119.914 -0.063 0.000 2.358 336 V HA -0.248 3.872 4.120 -0.001 0.000 0.246 336 V C 2.224 177.984 176.094 -0.556 0.000 1.047 336 V CA 2.246 64.238 62.300 -0.514 0.000 1.035 336 V CB -0.776 30.817 31.823 -0.383 0.000 0.658 336 V HN 0.473 nan 8.190 nan 0.000 0.452 337 S N -2.252 113.232 115.700 -0.361 0.000 2.492 337 S HA 0.048 4.517 4.470 -0.001 0.000 0.218 337 S C 0.976 175.385 174.600 -0.319 0.000 1.016 337 S CA 0.021 58.028 58.200 -0.321 0.000 0.916 337 S CB -0.069 62.978 63.200 -0.255 0.000 0.791 337 S HN 0.476 nan 8.310 nan 0.000 0.513 338 T N 2.741 117.039 114.554 -0.426 0.000 2.761 338 T HA 0.554 4.904 4.350 -0.001 0.000 0.296 338 T C 1.573 176.173 174.700 -0.167 0.000 0.934 338 T CA 0.340 62.195 62.100 -0.408 0.000 1.091 338 T CB 1.184 69.584 68.868 -0.780 0.000 0.896 338 T HN 0.443 nan 8.240 nan 0.000 0.515 339 M N 2.345 121.885 119.600 -0.099 0.000 2.139 339 M HA 0.393 4.872 4.480 -0.001 0.000 0.260 339 M C 1.370 177.696 176.300 0.045 0.000 1.078 339 M CA 2.052 57.348 55.300 -0.007 0.000 1.106 339 M CB -1.688 30.907 32.600 -0.010 0.000 1.275 339 M HN 0.949 nan 8.290 nan 0.000 0.425 340 S N -3.002 112.717 115.700 0.032 0.000 2.727 340 S HA 0.689 5.158 4.470 -0.001 0.000 0.278 340 S C 0.131 174.762 174.600 0.052 0.000 1.186 340 S CA 0.271 58.511 58.200 0.067 0.000 0.836 340 S CB 0.616 63.868 63.200 0.086 0.000 1.186 340 S HN 2.166 nan 8.310 nan 0.000 0.499 341 S N -0.162 115.589 115.700 0.084 0.000 2.999 341 S HA 0.278 4.747 4.470 -0.001 0.000 0.275 341 S C 0.143 174.844 174.600 0.167 0.000 0.465 341 S CA 0.602 58.888 58.200 0.143 0.000 0.561 341 S CB -0.859 62.449 63.200 0.179 0.000 0.767 341 S HN 2.068 nan 8.310 nan 0.000 0.678 342 S N 3.799 119.593 115.700 0.157 0.000 2.535 342 S HA 0.361 4.830 4.470 -0.001 0.000 0.214 342 S C 0.691 175.380 174.600 0.148 0.000 0.980 342 S CA -0.166 58.110 58.200 0.126 0.000 0.907 342 S CB -0.355 62.900 63.200 0.092 0.000 0.790 342 S HN 0.705 nan 8.310 nan 0.000 0.510 343 I N 2.788 123.495 120.570 0.228 0.000 2.517 343 I HA 0.121 4.291 4.170 -0.001 0.000 0.285 343 I C 1.166 177.368 176.117 0.142 0.000 1.106 343 I CA -0.142 61.298 61.300 0.232 0.000 1.402 343 I CB 0.856 39.096 38.000 0.401 0.000 1.399 343 I HN 0.178 nan 8.210 nan 0.000 0.535 344 K N 3.457 123.889 120.400 0.053 0.000 2.202 344 K HA 0.152 4.472 4.320 -0.001 0.000 0.201 344 K C 0.120 176.659 176.600 -0.101 0.000 1.051 344 K CA 0.718 56.994 56.287 -0.018 0.000 0.977 344 K CB 0.243 32.740 32.500 -0.005 0.000 0.792 344 K HN 0.563 nan 8.250 nan 0.000 0.469 345 T N 1.314 115.803 114.554 -0.108 0.000 2.921 345 T HA 0.382 4.731 4.350 -0.001 0.000 0.297 345 T C -1.022 173.542 174.700 -0.226 0.000 1.013 345 T CA -0.694 61.267 62.100 -0.231 0.000 0.990 345 T CB 2.610 71.280 68.868 -0.330 0.000 1.023 345 T HN -0.250 nan 8.240 nan 0.000 0.447 346 V N 3.464 123.236 119.914 -0.236 0.000 2.448 346 V HA 0.457 4.576 4.120 -0.001 0.000 0.295 346 V C -1.221 174.800 176.094 -0.122 0.000 1.025 346 V CA -0.968 61.304 62.300 -0.047 0.000 0.859 346 V CB 0.961 32.860 31.823 0.127 0.000 0.988 346 V HN 0.841 nan 8.190 nan 0.000 0.431 347 Y N 4.175 124.590 120.300 0.191 0.000 2.320 347 Y HA 0.541 5.090 4.550 -0.001 0.000 0.334 347 Y C -0.317 175.754 175.900 0.285 0.000 1.055 347 Y CA -0.555 57.653 58.100 0.182 0.000 1.143 347 Y CB 1.481 40.023 38.460 0.138 0.000 1.193 347 Y HN 0.609 nan 8.280 nan 0.000 0.477 348 F N 4.074 124.139 119.950 0.192 0.000 2.375 348 F HA 0.577 5.104 4.527 -0.001 0.000 0.361 348 F C -1.087 174.732 175.800 0.030 0.000 1.117 348 F CA -1.543 56.517 58.000 0.100 0.000 1.037 348 F CB 0.517 39.508 39.000 -0.016 0.000 1.192 348 F HN 0.163 nan 8.300 nan 0.000 0.452 349 V N 7.735 127.452 119.914 -0.330 0.000 2.350 349 V HA 0.348 4.468 4.120 -0.001 0.000 0.276 349 V C -0.028 175.793 176.094 -0.455 0.000 1.028 349 V CA -0.682 61.439 62.300 -0.298 0.000 0.860 349 V CB 1.164 32.906 31.823 -0.134 0.000 0.990 349 V HN 0.569 nan 8.190 nan 0.000 0.453 350 L N 4.564 125.557 121.223 -0.383 0.000 2.307 350 L HA 0.503 4.843 4.340 -0.001 0.000 0.284 350 L C 0.255 177.087 176.870 -0.062 0.000 1.023 350 L CA -0.116 54.559 54.840 -0.275 0.000 0.810 350 L CB 1.675 43.557 42.059 -0.295 0.000 1.231 350 L HN 0.681 nan 8.230 nan 0.000 0.423 351 F N 0.876 120.723 119.950 -0.172 0.000 2.658 351 F HA 0.108 4.635 4.527 -0.001 0.000 0.293 351 F C 0.806 176.557 175.800 -0.083 0.000 0.986 351 F CA -0.460 57.468 58.000 -0.119 0.000 1.182 351 F CB 0.787 39.724 39.000 -0.105 0.000 0.965 351 F HN 0.641 nan 8.300 nan 0.000 0.659 352 D N 0.367 120.739 120.400 -0.047 0.000 2.341 352 D HA 0.130 4.769 4.640 -0.001 0.000 0.245 352 D C 1.069 177.292 176.300 -0.128 0.000 1.106 352 D CA 0.333 54.266 54.000 -0.112 0.000 0.905 352 D CB 1.512 42.314 40.800 0.003 0.000 1.202 352 D HN 0.174 nan 8.370 nan 0.000 0.426 353 S N 1.311 116.928 115.700 -0.139 0.000 2.402 353 S HA -0.259 4.211 4.470 -0.001 0.000 0.229 353 S C 1.652 176.220 174.600 -0.054 0.000 1.021 353 S CA 0.863 58.999 58.200 -0.106 0.000 0.974 353 S CB -0.530 62.609 63.200 -0.101 0.000 0.800 353 S HN 0.712 nan 8.310 nan 0.000 0.484 354 E N 1.395 121.573 120.200 -0.037 0.000 2.051 354 E HA -0.123 4.227 4.350 -0.001 0.000 0.192 354 E C 2.017 178.620 176.600 0.004 0.000 0.991 354 E CA 1.344 57.736 56.400 -0.013 0.000 0.799 354 E CB -0.233 29.462 29.700 -0.008 0.000 0.748 354 E HN 0.574 nan 8.360 nan 0.000 0.449 355 S N 0.557 116.260 115.700 0.004 0.000 2.359 355 S HA -0.167 4.302 4.470 -0.001 0.000 0.224 355 S C 1.985 176.617 174.600 0.054 0.000 1.035 355 S CA 1.256 59.473 58.200 0.029 0.000 1.018 355 S CB -0.247 62.953 63.200 -0.001 0.000 0.876 355 S HN 0.271 nan 8.310 nan 0.000 0.448 356 I N 1.359 121.933 120.570 0.007 0.000 2.179 356 I HA -0.135 4.035 4.170 -0.001 0.000 0.242 356 I C 2.741 178.894 176.117 0.061 0.000 1.088 356 I CA 1.213 62.527 61.300 0.023 0.000 1.357 356 I CB -0.955 37.018 38.000 -0.044 0.000 1.051 356 I HN 0.366 nan 8.210 nan 0.000 0.409 357 G N 1.266 110.079 108.800 0.021 0.000 2.446 357 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.217 357 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.217 357 G C 1.707 176.624 174.900 0.029 0.000 1.168 357 G CA 0.839 45.948 45.100 0.016 0.000 0.771 357 G HN 0.393 nan 8.290 nan 0.000 0.551 358 I N -0.831 119.765 120.570 0.042 0.000 2.286 358 I HA -0.076 4.094 4.170 -0.001 0.000 0.245 358 I C 2.294 178.443 176.117 0.053 0.000 1.104 358 I CA 1.356 62.679 61.300 0.038 0.000 1.397 358 I CB -0.633 37.389 38.000 0.038 0.000 1.072 358 I HN 0.306 nan 8.210 nan 0.000 0.417 359 Y N 1.433 121.744 120.300 0.017 0.000 2.114 359 Y HA -0.264 4.285 4.550 -0.001 0.000 0.282 359 Y C 2.529 178.440 175.900 0.018 0.000 1.165 359 Y CA 2.769 60.889 58.100 0.034 0.000 1.148 359 Y CB -0.364 38.129 38.460 0.055 0.000 0.972 359 Y HN 0.011 nan 8.280 nan 0.000 0.504 360 V N 0.473 120.428 119.914 0.067 0.000 2.323 360 V HA -0.297 3.823 4.120 -0.001 0.000 0.244 360 V C 2.348 178.406 176.094 -0.061 0.000 1.041 360 V CA 2.132 64.437 62.300 0.008 0.000 1.025 360 V CB -0.771 31.088 31.823 0.061 0.000 0.656 360 V HN 0.482 nan 8.190 nan 0.000 0.451 361 Q N 0.382 120.158 119.800 -0.039 0.000 2.045 361 Q HA -0.215 4.125 4.340 -0.001 0.000 0.206 361 Q C 0.709 176.665 176.000 -0.073 0.000 0.991 361 Q CA 1.526 57.303 55.803 -0.044 0.000 0.851 361 Q CB 0.001 28.723 28.738 -0.025 0.000 0.911 361 Q HN 0.535 nan 8.270 nan 0.000 0.418 362 E N 0.150 120.288 120.200 -0.102 0.000 2.201 362 E HA 0.280 4.630 4.350 -0.001 0.000 0.272 362 E C -0.001 176.471 176.600 -0.213 0.000 1.228 362 E CA 0.368 56.695 56.400 -0.121 0.000 1.305 362 E CB 0.230 29.877 29.700 -0.089 0.000 1.381 362 E HN 0.388 nan 8.360 nan 0.000 0.475 363 M N 0.000 119.482 119.600 -0.196 0.000 2.572 363 M HA 0.000 4.479 4.480 -0.001 0.000 0.227 363 M CA 0.000 55.164 55.300 -0.227 0.000 0.988 363 M CB 0.000 32.339 32.600 -0.435 0.000 1.302 363 M HN 0.000 nan 8.290 nan 0.000 0.411