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 1f08_1_A DATA FIRST_RESID 156 DATA SEQUENCE GSRATVFKLG LFKSLFLCSF HDITRLFKND KTTNQQWVLA VFGLAEVFFE DATA SEQUENCE ASFELLKKQC SFLQMQKRSH EGGTCAVYLI CFNTAKSRET VRNLMANMLN DATA SEQUENCE VREECLMLQP PKIRGLSAAL FWFKSSLSPA TLKHGALPEW IRAQTTLN 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 156 G HA2 0.000 nan 3.960 nan 0.000 0.244 156 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 156 G C 0.000 174.908 174.900 0.014 0.000 0.946 156 G CA 0.000 45.105 45.100 0.008 0.000 0.502 157 S N -0.337 115.375 115.700 0.020 0.000 3.723 157 S HA -0.134 4.337 4.470 0.001 0.000 0.621 157 S C 1.504 176.121 174.600 0.029 0.000 0.618 157 S CA 0.745 58.958 58.200 0.023 0.000 1.427 157 S CB -0.474 62.739 63.200 0.021 0.000 0.882 157 S HN 1.008 nan 8.310 nan 0.000 0.913 158 R N 1.768 122.289 120.500 0.036 0.000 2.065 158 R HA 0.379 4.720 4.340 0.001 0.000 0.224 158 R C 0.643 176.958 176.300 0.025 0.000 1.161 158 R CA 1.870 58.000 56.100 0.049 0.000 0.923 158 R CB -0.367 29.974 30.300 0.070 0.000 0.822 158 R HN 1.181 nan 8.270 nan 0.000 0.437 159 A N -0.758 122.068 122.820 0.009 0.000 2.544 159 A HA 0.446 4.767 4.320 0.001 0.000 0.291 159 A C -0.991 176.566 177.584 -0.043 0.000 1.055 159 A CA -0.118 51.899 52.037 -0.033 0.000 0.651 159 A CB 0.923 19.876 19.000 -0.077 0.000 1.296 159 A HN 0.524 nan 8.150 nan 0.000 0.431 160 T N -2.173 112.328 114.554 -0.088 0.000 2.887 160 T HA 0.592 4.942 4.350 0.001 0.000 0.292 160 T C 1.145 175.707 174.700 -0.230 0.000 1.087 160 T CA 0.062 62.085 62.100 -0.128 0.000 1.009 160 T CB 0.707 69.548 68.868 -0.046 0.000 1.203 160 T HN 1.986 nan 8.240 nan 0.000 0.518 161 V N -0.960 118.702 119.914 -0.422 0.000 2.469 161 V HA -0.026 4.095 4.120 0.001 0.000 0.251 161 V C 1.949 177.764 176.094 -0.465 0.000 1.064 161 V CA 1.388 63.400 62.300 -0.481 0.000 1.066 161 V CB -1.617 29.811 31.823 -0.659 0.000 0.667 161 V HN 0.760 nan 8.190 nan 0.000 0.461 162 F N 0.971 120.879 119.950 -0.069 0.000 2.163 162 F HA 0.152 4.679 4.527 0.001 0.000 0.297 162 F C 2.523 178.213 175.800 -0.183 0.000 1.094 162 F CA 1.284 59.226 58.000 -0.097 0.000 1.290 162 F CB -0.807 38.132 39.000 -0.102 0.000 1.017 162 F HN 0.063 nan 8.300 nan 0.000 0.483 163 K N 0.470 120.766 120.400 -0.173 0.000 2.057 163 K HA -0.093 4.228 4.320 0.001 0.000 0.206 163 K C 2.102 178.619 176.600 -0.139 0.000 1.050 163 K CA 1.246 57.233 56.287 -0.500 0.000 0.935 163 K CB -0.616 31.546 32.500 -0.565 0.000 0.715 163 K HN 0.279 nan 8.250 nan 0.000 0.439 164 L N 0.214 121.386 121.223 -0.084 0.000 2.083 164 L HA -0.138 4.203 4.340 0.001 0.000 0.209 164 L C 2.558 179.505 176.870 0.129 0.000 1.083 164 L CA 1.396 56.237 54.840 0.001 0.000 0.752 164 L CB -0.811 41.202 42.059 -0.078 0.000 0.899 164 L HN 0.344 nan 8.230 nan 0.000 0.433 165 G N 0.020 108.866 108.800 0.077 0.000 2.418 165 G HA2 -0.263 3.698 3.960 0.001 0.000 0.217 165 G HA3 -0.263 3.698 3.960 0.001 0.000 0.217 165 G C 1.557 176.570 174.900 0.188 0.000 1.158 165 G CA 0.669 45.844 45.100 0.124 0.000 0.771 165 G HN 0.215 nan 8.290 nan 0.000 0.545 166 L N -0.280 121.061 121.223 0.196 0.000 2.056 166 L HA 0.192 4.533 4.340 0.001 0.000 0.207 166 L C 2.410 179.478 176.870 0.330 0.000 1.078 166 L CA 1.437 56.424 54.840 0.245 0.000 0.749 166 L CB -0.834 41.357 42.059 0.220 0.000 0.901 166 L HN 0.219 nan 8.230 nan 0.000 0.433 167 F N 0.764 120.915 119.950 0.336 0.000 2.069 167 F HA -0.281 4.246 4.527 0.001 0.000 0.298 167 F C 2.594 178.593 175.800 0.332 0.000 1.113 167 F CA 2.445 60.682 58.000 0.396 0.000 1.214 167 F CB -0.295 38.905 39.000 0.334 0.000 0.978 167 F HN 0.119 nan 8.300 nan 0.000 0.474 168 K N 0.138 120.820 120.400 0.470 0.000 2.057 168 K HA -0.183 4.137 4.320 0.001 0.000 0.207 168 K C 2.332 179.025 176.600 0.154 0.000 1.049 168 K CA 1.644 58.119 56.287 0.314 0.000 0.931 168 K CB -0.334 32.331 32.500 0.276 0.000 0.714 168 K HN 0.461 nan 8.250 nan 0.000 0.440 169 S N 0.397 116.185 115.700 0.147 0.000 2.399 169 S HA -0.119 4.351 4.470 0.001 0.000 0.231 169 S C 1.946 176.563 174.600 0.029 0.000 1.022 169 S CA 0.895 59.174 58.200 0.131 0.000 0.983 169 S CB -0.344 63.002 63.200 0.244 0.000 0.803 169 S HN 0.281 nan 8.310 nan 0.000 0.480 170 L N -1.172 119.966 121.223 -0.141 0.000 2.130 170 L HA 0.270 4.611 4.340 0.001 0.000 0.200 170 L C 1.799 178.332 176.870 -0.563 0.000 1.075 170 L CA 0.958 55.534 54.840 -0.440 0.000 0.768 170 L CB -0.321 41.329 42.059 -0.683 0.000 0.933 170 L HN 0.251 nan 8.230 nan 0.000 0.451 171 F N -0.349 119.428 119.950 -0.287 0.000 2.765 171 F HA 0.219 4.747 4.527 0.001 0.000 0.302 171 F C 0.931 176.709 175.800 -0.037 0.000 1.111 171 F CA -0.172 57.698 58.000 -0.216 0.000 1.359 171 F CB -0.130 38.589 39.000 -0.470 0.000 1.097 171 F HN -0.117 nan 8.300 nan 0.000 0.577 172 L N -0.455 120.824 121.223 0.092 0.000 3.843 172 L HA -0.305 4.035 4.340 0.001 0.000 0.411 172 L C -0.157 176.812 176.870 0.165 0.000 1.205 172 L CA 0.309 55.219 54.840 0.116 0.000 0.945 172 L CB -2.800 39.309 42.059 0.083 0.000 1.929 172 L HN 0.483 nan 8.230 nan 0.000 0.934 173 C N -4.199 115.234 119.300 0.222 0.000 3.303 173 C HA 0.636 5.096 4.460 0.001 0.000 0.340 173 C C 0.382 175.562 174.990 0.317 0.000 1.274 173 C CA -0.358 58.790 59.018 0.215 0.000 1.234 173 C CB 1.493 29.340 27.740 0.178 0.000 1.532 173 C HN 0.322 nan 8.230 nan 0.000 0.483 174 S N 0.243 116.071 115.700 0.213 0.000 2.565 174 S HA 0.417 4.888 4.470 0.001 0.000 0.276 174 S C 0.464 175.087 174.600 0.039 0.000 1.326 174 S CA -0.263 58.049 58.200 0.186 0.000 1.045 174 S CB 0.239 63.521 63.200 0.136 0.000 0.918 174 S HN 1.124 nan 8.310 nan 0.000 0.505 175 F N 4.023 123.722 119.950 -0.419 0.000 2.269 175 F HA -0.053 4.475 4.527 0.001 0.000 0.301 175 F C 1.746 177.286 175.800 -0.433 0.000 1.082 175 F CA 1.919 59.407 58.000 -0.852 0.000 1.360 175 F CB -0.346 38.016 39.000 -1.063 0.000 1.041 175 F HN 0.871 nan 8.300 nan 0.000 0.512 176 H N -1.233 117.759 119.070 -0.129 0.000 2.495 176 H HA -0.093 4.463 4.556 0.001 0.000 0.287 176 H C 1.303 176.522 175.328 -0.182 0.000 1.033 176 H CA 1.007 56.967 56.048 -0.146 0.000 1.307 176 H CB -0.025 29.712 29.762 -0.041 0.000 1.401 176 H HN 0.199 nan 8.280 nan 0.000 0.555 177 D N 0.544 120.908 120.400 -0.059 0.000 2.355 177 D HA -0.011 4.630 4.640 0.001 0.000 0.218 177 D C 1.521 177.730 176.300 -0.152 0.000 1.004 177 D CA 0.594 54.549 54.000 -0.074 0.000 0.880 177 D CB 0.342 41.125 40.800 -0.029 0.000 0.911 177 D HN 0.633 nan 8.370 nan 0.000 0.528 178 I N -2.335 118.062 120.570 -0.288 0.000 4.081 178 I HA 0.207 4.377 4.170 0.001 0.000 0.333 178 I C 0.072 176.062 176.117 -0.212 0.000 1.413 178 I CA -0.222 60.923 61.300 -0.258 0.000 1.110 178 I CB 0.570 38.254 38.000 -0.526 0.000 1.082 178 I HN -0.271 nan 8.210 nan 0.000 0.402 179 T N -0.442 113.911 114.554 -0.334 0.000 2.865 179 T HA 0.681 5.031 4.350 0.001 0.000 0.294 179 T C -0.354 174.193 174.700 -0.255 0.000 1.119 179 T CA -0.904 60.987 62.100 -0.348 0.000 1.007 179 T CB 2.571 71.108 68.868 -0.552 0.000 1.225 179 T HN 0.487 nan 8.240 nan 0.000 0.515 180 R N 0.202 120.535 120.500 -0.279 0.000 2.930 180 R HA 0.778 5.119 4.340 0.001 0.000 0.257 180 R C -1.253 174.924 176.300 -0.205 0.000 1.107 180 R CA -1.213 54.755 56.100 -0.221 0.000 0.999 180 R CB 1.154 31.306 30.300 -0.246 0.000 1.209 180 R HN 0.592 nan 8.270 nan 0.000 0.486 181 L N 1.295 122.460 121.223 -0.097 0.000 2.295 181 L HA 0.481 4.822 4.340 0.001 0.000 0.285 181 L C -0.941 176.032 176.870 0.171 0.000 1.035 181 L CA -0.780 54.064 54.840 0.007 0.000 0.806 181 L CB 1.052 43.139 42.059 0.047 0.000 1.214 181 L HN 0.435 nan 8.230 nan 0.000 0.426 182 F N 2.732 122.696 119.950 0.023 0.000 2.434 182 F HA 0.290 4.818 4.527 0.001 0.000 0.355 182 F C 1.032 176.877 175.800 0.074 0.000 1.115 182 F CA -1.661 56.361 58.000 0.037 0.000 1.010 182 F CB 1.641 40.680 39.000 0.065 0.000 1.234 182 F HN 0.491 nan 8.300 nan 0.000 0.439 183 K N 0.491 121.016 120.400 0.207 0.000 2.296 183 K HA -0.016 4.305 4.320 0.001 0.000 0.200 183 K C 0.510 177.174 176.600 0.108 0.000 1.048 183 K CA 0.416 56.783 56.287 0.133 0.000 0.966 183 K CB 0.365 32.913 32.500 0.081 0.000 0.754 183 K HN 0.194 nan 8.250 nan 0.000 0.466 184 N N 1.984 120.733 118.700 0.082 0.000 2.419 184 N HA 0.011 4.751 4.740 0.001 0.000 0.264 184 N C -0.499 175.064 175.510 0.088 0.000 1.031 184 N CA -0.113 52.964 53.050 0.046 0.000 0.951 184 N CB 1.402 39.877 38.487 -0.020 0.000 1.101 184 N HN 0.016 nan 8.380 nan 0.000 0.488 185 D N 2.569 123.019 120.400 0.083 0.000 2.378 185 D HA -0.026 4.615 4.640 0.001 0.000 0.227 185 D C 0.691 177.034 176.300 0.072 0.000 1.012 185 D CA 0.904 54.962 54.000 0.095 0.000 0.905 185 D CB 0.469 41.302 40.800 0.054 0.000 0.895 185 D HN 0.569 nan 8.370 nan 0.000 0.532 186 K N -0.277 120.148 120.400 0.041 0.000 2.354 186 K HA 0.081 4.401 4.320 0.001 0.000 0.194 186 K C 0.345 176.954 176.600 0.015 0.000 1.038 186 K CA 0.112 56.412 56.287 0.021 0.000 1.052 186 K CB 0.633 33.132 32.500 -0.002 0.000 0.861 186 K HN -0.046 nan 8.250 nan 0.000 0.535 187 T N 3.034 117.578 114.554 -0.017 0.000 2.817 187 T HA 0.019 4.370 4.350 0.001 0.000 0.295 187 T C 0.476 175.205 174.700 0.049 0.000 0.958 187 T CA 0.071 62.098 62.100 -0.122 0.000 1.157 187 T CB 0.831 69.415 68.868 -0.472 0.000 0.898 187 T HN 0.269 nan 8.240 nan 0.000 0.536 188 T N 1.767 116.359 114.554 0.063 0.000 2.899 188 T HA 0.606 4.956 4.350 0.001 0.000 0.284 188 T C -0.181 174.666 174.700 0.245 0.000 1.004 188 T CA -0.898 61.324 62.100 0.204 0.000 1.043 188 T CB 0.982 69.923 68.868 0.122 0.000 1.013 188 T HN 0.547 nan 8.240 nan 0.000 0.518 189 N N -0.244 118.683 118.700 0.378 0.000 2.815 189 N HA 0.195 4.936 4.740 0.001 0.000 0.253 189 N C 0.288 175.995 175.510 0.328 0.000 1.202 189 N CA -0.558 52.635 53.050 0.237 0.000 0.925 189 N CB 1.762 40.268 38.487 0.032 0.000 1.622 189 N HN 0.710 nan 8.380 nan 0.000 0.497 190 Q N 0.282 120.215 119.800 0.221 0.000 2.083 190 Q HA 0.072 4.412 4.340 0.001 0.000 0.198 190 Q C -0.257 175.953 176.000 0.351 0.000 0.969 190 Q CA 1.029 57.027 55.803 0.324 0.000 0.838 190 Q CB 0.178 29.045 28.738 0.215 0.000 0.900 190 Q HN 0.532 nan 8.270 nan 0.000 0.436 191 Q N -0.417 119.432 119.800 0.082 0.000 2.256 191 Q HA 0.264 4.604 4.340 0.001 0.000 0.254 191 Q C -1.448 174.401 176.000 -0.251 0.000 0.916 191 Q CA -0.109 55.699 55.803 0.008 0.000 0.932 191 Q CB 0.974 29.699 28.738 -0.023 0.000 1.207 191 Q HN 0.107 nan 8.270 nan 0.000 0.426 192 W N 1.098 122.450 121.300 0.087 0.000 3.138 192 W HA 0.479 5.140 4.660 0.001 0.000 0.331 192 W C -1.209 175.352 176.519 0.071 0.000 1.166 192 W CA -0.630 56.767 57.345 0.086 0.000 1.212 192 W CB 1.506 31.084 29.460 0.197 0.000 1.399 192 W HN 0.230 nan 8.180 nan 0.000 0.514 193 V N 4.412 124.522 119.914 0.327 0.000 2.384 193 V HA 0.483 4.604 4.120 0.001 0.000 0.287 193 V C -0.878 175.469 176.094 0.422 0.000 1.020 193 V CA -0.894 61.599 62.300 0.321 0.000 0.850 193 V CB 1.138 33.086 31.823 0.208 0.000 0.987 193 V HN 0.365 nan 8.190 nan 0.000 0.436 194 L N 5.227 126.685 121.223 0.392 0.000 2.341 194 L HA 0.946 5.287 4.340 0.001 0.000 0.278 194 L C -0.050 176.996 176.870 0.293 0.000 1.005 194 L CA -0.235 54.768 54.840 0.271 0.000 0.818 194 L CB 1.566 43.636 42.059 0.017 0.000 1.259 194 L HN 0.705 nan 8.230 nan 0.000 0.418 195 A N 4.907 127.826 122.820 0.164 0.000 2.331 195 A HA 0.834 5.155 4.320 0.001 0.000 0.320 195 A C -1.388 176.112 177.584 -0.140 0.000 1.138 195 A CA -0.529 51.523 52.037 0.025 0.000 0.790 195 A CB 1.472 20.375 19.000 -0.161 0.000 1.206 195 A HN 0.567 nan 8.150 nan 0.000 0.470 196 V N 2.427 122.220 119.914 -0.203 0.000 2.531 196 V HA 0.503 4.623 4.120 0.001 0.000 0.301 196 V C -1.117 174.780 176.094 -0.329 0.000 1.034 196 V CA -0.357 61.853 62.300 -0.150 0.000 0.865 196 V CB 1.123 32.976 31.823 0.050 0.000 0.995 196 V HN 0.735 nan 8.190 nan 0.000 0.424 197 F N 1.665 121.674 119.950 0.097 0.000 2.422 197 F HA 0.692 5.220 4.527 0.001 0.000 0.333 197 F C 1.263 177.101 175.800 0.064 0.000 1.095 197 F CA 0.140 58.189 58.000 0.082 0.000 1.038 197 F CB 1.737 40.776 39.000 0.065 0.000 1.156 197 F HN 0.772 nan 8.300 nan 0.000 0.483 198 G N 2.125 111.049 108.800 0.207 0.000 2.221 198 G HA2 -0.286 3.674 3.960 0.001 0.000 0.265 198 G HA3 -0.286 3.674 3.960 0.001 0.000 0.265 198 G C -0.593 174.369 174.900 0.104 0.000 1.041 198 G CA -0.236 44.945 45.100 0.135 0.000 0.807 198 G HN 0.610 nan 8.290 nan 0.000 0.502 199 L N 0.867 122.152 121.223 0.103 0.000 2.326 199 L HA 0.796 5.136 4.340 0.001 0.000 0.278 199 L C 0.730 177.686 176.870 0.144 0.000 1.092 199 L CA -0.039 54.880 54.840 0.132 0.000 0.810 199 L CB 0.973 43.139 42.059 0.178 0.000 1.153 199 L HN 0.739 nan 8.230 nan 0.000 0.439 200 A N 3.541 126.487 122.820 0.209 0.000 2.354 200 A HA 0.298 4.618 4.320 0.001 0.000 0.269 200 A C 1.027 178.762 177.584 0.252 0.000 1.109 200 A CA 0.017 52.193 52.037 0.231 0.000 0.800 200 A CB 0.347 19.546 19.000 0.332 0.000 1.045 200 A HN 0.929 nan 8.150 nan 0.000 0.489 201 E N 2.305 122.596 120.200 0.151 0.000 2.097 201 E HA -0.198 4.153 4.350 0.001 0.000 0.196 201 E C 1.506 178.206 176.600 0.166 0.000 1.000 201 E CA 2.169 58.651 56.400 0.136 0.000 0.804 201 E CB -0.260 29.476 29.700 0.060 0.000 0.740 201 E HN 0.523 nan 8.360 nan 0.000 0.454 202 V N -0.496 119.462 119.914 0.072 0.000 2.407 202 V HA -0.208 3.913 4.120 0.001 0.000 0.248 202 V C 1.793 177.785 176.094 -0.169 0.000 1.055 202 V CA 2.013 64.259 62.300 -0.090 0.000 1.049 202 V CB -0.464 31.217 31.823 -0.236 0.000 0.662 202 V HN 0.378 nan 8.190 nan 0.000 0.455 203 F N -0.832 119.201 119.950 0.138 0.000 2.293 203 F HA 0.023 4.551 4.527 0.001 0.000 0.297 203 F C 1.966 177.891 175.800 0.207 0.000 1.089 203 F CA 1.694 59.781 58.000 0.145 0.000 1.377 203 F CB -0.702 38.375 39.000 0.129 0.000 1.051 203 F HN 0.290 nan 8.300 nan 0.000 0.511 204 F N 1.519 121.609 119.950 0.234 0.000 2.102 204 F HA -0.190 4.338 4.527 0.001 0.000 0.298 204 F C 2.201 178.073 175.800 0.120 0.000 1.105 204 F CA 1.878 59.990 58.000 0.187 0.000 1.239 204 F CB -0.545 38.520 39.000 0.108 0.000 0.991 204 F HN -0.037 nan 8.300 nan 0.000 0.474 205 E N 0.122 120.403 120.200 0.136 0.000 2.106 205 E HA -0.156 4.195 4.350 0.001 0.000 0.192 205 E C 2.326 178.935 176.600 0.015 0.000 0.984 205 E CA 0.941 57.347 56.400 0.009 0.000 0.806 205 E CB -0.385 29.356 29.700 0.068 0.000 0.750 205 E HN 0.513 nan 8.360 nan 0.000 0.458 206 A N 1.307 124.137 122.820 0.016 0.000 1.930 206 A HA -0.172 4.148 4.320 0.001 0.000 0.217 206 A C 2.307 179.919 177.584 0.046 0.000 1.175 206 A CA 1.629 53.670 52.037 0.007 0.000 0.627 206 A CB -0.567 18.408 19.000 -0.042 0.000 0.815 206 A HN 0.321 nan 8.150 nan 0.000 0.443 207 S N -0.953 114.804 115.700 0.096 0.000 2.399 207 S HA -0.187 4.283 4.470 0.001 0.000 0.231 207 S C 1.787 176.433 174.600 0.077 0.000 1.022 207 S CA 1.404 59.679 58.200 0.125 0.000 0.983 207 S CB -0.703 62.645 63.200 0.246 0.000 0.803 207 S HN 0.532 nan 8.310 nan 0.000 0.480 208 F N 3.258 123.104 119.950 -0.172 0.000 2.102 208 F HA -0.010 4.517 4.527 0.001 0.000 0.298 208 F C 2.362 178.061 175.800 -0.170 0.000 1.105 208 F CA 1.798 59.662 58.000 -0.228 0.000 1.239 208 F CB -0.488 38.323 39.000 -0.315 0.000 0.991 208 F HN 0.102 nan 8.300 nan 0.000 0.474 209 E N 0.640 120.705 120.200 -0.225 0.000 2.106 209 E HA -0.159 4.192 4.350 0.001 0.000 0.192 209 E C 2.466 178.919 176.600 -0.244 0.000 0.984 209 E CA 1.308 57.520 56.400 -0.314 0.000 0.806 209 E CB -0.695 28.919 29.700 -0.145 0.000 0.750 209 E HN 0.468 nan 8.360 nan 0.000 0.458 210 L N 0.139 121.285 121.223 -0.128 0.000 2.109 210 L HA -0.074 4.266 4.340 0.001 0.000 0.207 210 L C 2.526 179.345 176.870 -0.084 0.000 1.086 210 L CA 0.578 55.373 54.840 -0.076 0.000 0.760 210 L CB -0.330 41.727 42.059 -0.003 0.000 0.910 210 L HN 0.067 nan 8.230 nan 0.000 0.437 211 L N -0.448 120.720 121.223 -0.093 0.000 2.156 211 L HA -0.155 4.185 4.340 0.001 0.000 0.208 211 L C 2.571 179.316 176.870 -0.208 0.000 1.095 211 L CA 0.970 55.764 54.840 -0.077 0.000 0.770 211 L CB -0.398 41.644 42.059 -0.028 0.000 0.914 211 L HN 0.183 nan 8.230 nan 0.000 0.439 212 K N 0.909 121.057 120.400 -0.420 0.000 2.113 212 K HA -0.224 4.097 4.320 0.001 0.000 0.208 212 K C 1.904 178.265 176.600 -0.398 0.000 1.047 212 K CA 1.729 57.604 56.287 -0.686 0.000 0.928 212 K CB -0.127 31.812 32.500 -0.935 0.000 0.716 212 K HN 0.448 nan 8.250 nan 0.000 0.446 213 K N 0.788 121.051 120.400 -0.229 0.000 2.504 213 K HA -0.142 4.179 4.320 0.001 0.000 0.195 213 K C 1.218 177.803 176.600 -0.025 0.000 1.036 213 K CA 1.053 57.274 56.287 -0.108 0.000 0.984 213 K CB 0.041 32.493 32.500 -0.080 0.000 0.788 213 K HN 0.304 nan 8.250 nan 0.000 0.488 214 Q N -0.264 119.540 119.800 0.007 0.000 2.086 214 Q HA 0.269 4.610 4.340 0.001 0.000 0.220 214 Q C -0.686 175.409 176.000 0.158 0.000 0.792 214 Q CA -0.627 55.238 55.803 0.103 0.000 1.062 214 Q CB 0.592 29.425 28.738 0.158 0.000 1.198 214 Q HN 0.133 nan 8.270 nan 0.000 0.466 215 C N 0.741 120.087 119.300 0.077 0.000 2.634 215 C HA 0.508 4.969 4.460 0.001 0.000 0.313 215 C C 1.548 176.638 174.990 0.167 0.000 1.198 215 C CA -0.053 59.017 59.018 0.087 0.000 1.605 215 C CB 2.079 29.801 27.740 -0.031 0.000 2.196 215 C HN 0.610 nan 8.230 nan 0.000 0.486 216 S N 0.485 116.286 115.700 0.169 0.000 2.486 216 S HA 0.233 4.704 4.470 0.001 0.000 0.220 216 S C -0.103 174.624 174.600 0.212 0.000 1.011 216 S CA 0.390 58.691 58.200 0.169 0.000 0.921 216 S CB 0.116 63.396 63.200 0.133 0.000 0.785 216 S HN 0.779 nan 8.310 nan 0.000 0.517 217 F N -0.003 119.980 119.950 0.056 0.000 2.665 217 F HA 0.697 5.224 4.527 0.000 0.000 0.308 217 F C -2.143 173.691 175.800 0.057 0.000 1.112 217 F CA -1.237 56.780 58.000 0.029 0.000 0.972 217 F CB 1.817 40.788 39.000 -0.048 0.000 1.295 217 F HN 0.100 nan 8.300 nan 0.000 0.440 218 L N 4.725 125.399 121.223 -0.915 0.000 2.565 218 L HA 0.525 4.866 4.340 0.001 0.000 0.261 218 L C -1.989 174.405 176.870 -0.793 0.000 0.932 218 L CA -0.008 54.481 54.840 -0.584 0.000 0.878 218 L CB 2.231 44.196 42.059 -0.156 0.000 1.333 218 L HN 0.748 nan 8.230 nan 0.000 0.409 219 Q N 5.019 124.555 119.800 -0.439 0.000 2.274 219 Q HA 0.702 5.042 4.340 0.001 0.000 0.268 219 Q C -1.874 174.094 176.000 -0.053 0.000 1.015 219 Q CA -0.539 55.143 55.803 -0.202 0.000 0.775 219 Q CB 1.867 30.634 28.738 0.047 0.000 1.256 219 Q HN 0.833 nan 8.270 nan 0.000 0.442 220 M N 3.075 122.594 119.600 -0.135 0.000 2.464 220 M HA 0.457 4.937 4.480 0.001 0.000 0.308 220 M C -1.034 175.292 176.300 0.044 0.000 1.127 220 M CA -0.516 54.686 55.300 -0.162 0.000 0.913 220 M CB 2.615 34.876 32.600 -0.565 0.000 1.689 220 M HN 0.592 nan 8.290 nan 0.000 0.445 221 Q N 1.221 121.141 119.800 0.199 0.000 2.590 221 Q HA 0.745 5.086 4.340 0.001 0.000 0.295 221 Q C -1.898 174.195 176.000 0.154 0.000 0.973 221 Q CA -1.261 54.661 55.803 0.199 0.000 0.768 221 Q CB 3.195 32.025 28.738 0.153 0.000 1.479 221 Q HN 0.642 nan 8.270 nan 0.000 0.419 222 K N 0.312 120.701 120.400 -0.018 0.000 2.546 222 K HA 0.601 4.922 4.320 0.001 0.000 0.264 222 K C -1.601 174.902 176.600 -0.160 0.000 0.937 222 K CA -0.557 55.643 56.287 -0.144 0.000 0.833 222 K CB 2.501 34.632 32.500 -0.616 0.000 1.378 222 K HN 0.743 nan 8.250 nan 0.000 0.432 223 R N 0.429 120.798 120.500 -0.218 0.000 2.799 223 R HA 0.555 4.896 4.340 0.001 0.000 0.270 223 R C -1.515 174.605 176.300 -0.301 0.000 1.010 223 R CA -0.934 54.960 56.100 -0.343 0.000 0.916 223 R CB 2.239 32.147 30.300 -0.654 0.000 1.228 223 R HN 0.858 nan 8.270 nan 0.000 0.469 224 S N -0.137 115.399 115.700 -0.273 0.000 2.578 224 S HA 0.507 4.977 4.470 0.001 0.000 0.272 224 S C -1.175 173.355 174.600 -0.117 0.000 1.145 224 S CA -1.059 57.011 58.200 -0.217 0.000 0.835 224 S CB 1.679 64.808 63.200 -0.117 0.000 1.104 224 S HN 0.936 nan 8.310 nan 0.000 0.458 225 H N -0.588 118.446 119.070 -0.061 0.000 2.905 225 H HA 0.555 5.112 4.556 0.001 0.000 0.280 225 H C -0.163 175.151 175.328 -0.024 0.000 1.445 225 H CA -0.887 55.133 56.048 -0.047 0.000 1.165 225 H CB 0.171 29.901 29.762 -0.054 0.000 1.857 225 H HN 0.457 nan 8.280 nan 0.000 0.567 226 E N 0.709 120.989 120.200 0.133 0.000 2.171 226 E HA -0.099 4.251 4.350 0.001 0.000 0.197 226 E C 2.093 178.750 176.600 0.095 0.000 0.997 226 E CA 1.735 58.162 56.400 0.045 0.000 0.810 226 E CB -0.609 29.058 29.700 -0.054 0.000 0.738 226 E HN 0.720 nan 8.360 nan 0.000 0.467 227 G N -0.791 108.122 108.800 0.188 0.000 2.511 227 G HA2 0.313 4.274 3.960 0.001 0.000 0.217 227 G HA3 0.313 4.274 3.960 0.001 0.000 0.217 227 G C 0.677 175.723 174.900 0.243 0.000 1.133 227 G CA 0.485 45.710 45.100 0.208 0.000 0.792 227 G HN 0.567 nan 8.290 nan 0.000 0.539 228 G N -1.704 107.256 108.800 0.267 0.000 2.343 228 G HA2 0.499 4.460 3.960 0.001 0.000 0.289 228 G HA3 0.499 4.460 3.960 0.001 0.000 0.289 228 G C -0.804 174.119 174.900 0.038 0.000 1.295 228 G CA 0.167 45.349 45.100 0.135 0.000 0.869 228 G HN 0.893 nan 8.290 nan 0.000 0.522 229 T N -3.137 111.459 114.554 0.069 0.000 2.906 229 T HA 0.709 5.060 4.350 0.001 0.000 0.295 229 T C -0.930 173.793 174.700 0.040 0.000 1.075 229 T CA -0.276 61.821 62.100 -0.005 0.000 1.005 229 T CB 1.732 70.594 68.868 -0.011 0.000 1.136 229 T HN 2.146 nan 8.240 nan 0.000 0.498 230 C N 1.823 121.093 119.300 -0.050 0.000 2.811 230 C HA 0.846 5.306 4.460 0.001 0.000 0.352 230 C C -0.591 174.429 174.990 0.050 0.000 1.098 230 C CA -0.008 58.958 59.018 -0.087 0.000 1.295 230 C CB 0.151 27.886 27.740 -0.007 0.000 1.758 230 C HN 1.395 nan 8.230 nan 0.000 0.488 231 A N 4.360 127.215 122.820 0.059 0.000 2.337 231 A HA 0.879 5.200 4.320 0.001 0.000 0.329 231 A C -0.472 177.323 177.584 0.352 0.000 1.146 231 A CA -0.236 51.930 52.037 0.215 0.000 0.800 231 A CB 1.269 20.445 19.000 0.292 0.000 1.220 231 A HN 2.015 nan 8.150 nan 0.000 0.472 232 V N -0.542 119.602 119.914 0.383 0.000 2.680 232 V HA 0.851 4.972 4.120 0.001 0.000 0.309 232 V C -1.453 174.968 176.094 0.545 0.000 1.052 232 V CA -0.855 61.707 62.300 0.436 0.000 0.908 232 V CB 1.110 33.049 31.823 0.193 0.000 1.001 232 V HN 0.698 nan 8.190 nan 0.000 0.431 233 Y N 3.769 124.269 120.300 0.334 0.000 2.425 233 Y HA 0.781 5.332 4.550 0.001 0.000 0.344 233 Y C -0.492 175.557 175.900 0.249 0.000 0.969 233 Y CA -1.398 56.861 58.100 0.264 0.000 1.052 233 Y CB 2.167 40.730 38.460 0.172 0.000 1.215 233 Y HN 0.780 nan 8.280 nan 0.000 0.451 234 L N 5.223 126.603 121.223 0.262 0.000 2.298 234 L HA 0.687 5.028 4.340 0.001 0.000 0.284 234 L C -1.332 175.589 176.870 0.084 0.000 1.013 234 L CA -0.577 54.264 54.840 0.002 0.000 0.824 234 L CB 0.331 42.105 42.059 -0.475 0.000 1.221 234 L HN 0.517 nan 8.230 nan 0.000 0.418 235 I N 4.698 125.318 120.570 0.084 0.000 2.406 235 I HA 0.365 4.536 4.170 0.001 0.000 0.290 235 I C -0.777 175.312 176.117 -0.046 0.000 0.999 235 I CA -0.483 60.781 61.300 -0.060 0.000 1.124 235 I CB 1.677 39.517 38.000 -0.267 0.000 1.289 235 I HN 0.512 nan 8.210 nan 0.000 0.441 236 C N 6.455 125.743 119.300 -0.020 0.000 2.317 236 C HA 0.452 4.912 4.460 0.001 0.000 0.306 236 C C 0.151 175.171 174.990 0.050 0.000 1.087 236 C CA -0.728 58.342 59.018 0.086 0.000 1.529 236 C CB -1.152 26.706 27.740 0.196 0.000 1.880 236 C HN 0.447 nan 8.230 nan 0.000 0.417 237 F N 2.260 122.329 119.950 0.199 0.000 2.506 237 F HA 0.147 4.675 4.527 0.001 0.000 0.351 237 F C 1.729 177.606 175.800 0.129 0.000 1.136 237 F CA 0.294 58.387 58.000 0.156 0.000 1.298 237 F CB 0.615 39.714 39.000 0.166 0.000 1.145 237 F HN 0.486 nan 8.300 nan 0.000 0.593 238 N N 0.260 119.147 118.700 0.312 0.000 2.244 238 N HA -0.078 4.663 4.740 0.001 0.000 0.183 238 N C 0.243 175.859 175.510 0.177 0.000 1.016 238 N CA 0.993 54.161 53.050 0.196 0.000 0.866 238 N CB -0.045 38.529 38.487 0.146 0.000 0.980 238 N HN 0.460 nan 8.380 nan 0.000 0.430 239 T N 0.411 115.082 114.554 0.195 0.000 2.829 239 T HA 0.570 4.921 4.350 0.001 0.000 0.280 239 T C -0.338 174.448 174.700 0.143 0.000 0.999 239 T CA -0.764 61.412 62.100 0.127 0.000 0.983 239 T CB 2.312 71.218 68.868 0.064 0.000 0.968 239 T HN 0.141 nan 8.240 nan 0.000 0.446 240 A N 3.820 126.720 122.820 0.133 0.000 2.511 240 A HA 0.482 4.802 4.320 0.001 0.000 0.242 240 A C 0.158 177.810 177.584 0.112 0.000 1.069 240 A CA 0.207 52.345 52.037 0.169 0.000 0.763 240 A CB 0.067 19.151 19.000 0.140 0.000 1.001 240 A HN 0.784 nan 8.150 nan 0.000 0.498 241 K N 1.119 121.631 120.400 0.187 0.000 2.477 241 K HA 0.523 4.843 4.320 0.001 0.000 0.255 241 K C -0.245 176.490 176.600 0.225 0.000 0.952 241 K CA -0.564 55.750 56.287 0.045 0.000 0.826 241 K CB 2.147 34.462 32.500 -0.308 0.000 1.331 241 K HN 0.820 nan 8.250 nan 0.000 0.437 242 S N 0.169 115.911 115.700 0.071 0.000 2.669 242 S HA 0.225 4.695 4.470 0.001 0.000 0.270 242 S C 1.072 175.591 174.600 -0.135 0.000 1.225 242 S CA -0.635 57.644 58.200 0.131 0.000 0.991 242 S CB 1.698 64.930 63.200 0.052 0.000 0.987 242 S HN 0.796 nan 8.310 nan 0.000 0.552 243 R N 0.624 121.073 120.500 -0.085 0.000 2.096 243 R HA -0.115 4.225 4.340 0.001 0.000 0.235 243 R C 1.937 178.103 176.300 -0.224 0.000 1.127 243 R CA 1.792 57.686 56.100 -0.345 0.000 0.968 243 R CB -0.447 29.839 30.300 -0.023 0.000 0.861 243 R HN 0.877 nan 8.270 nan 0.000 0.440 244 E N -0.606 119.531 120.200 -0.105 0.000 2.058 244 E HA -0.179 4.172 4.350 0.001 0.000 0.194 244 E C 1.890 178.415 176.600 -0.125 0.000 0.997 244 E CA 1.975 58.323 56.400 -0.087 0.000 0.801 244 E CB -0.138 29.533 29.700 -0.049 0.000 0.746 244 E HN 0.376 nan 8.360 nan 0.000 0.450 245 T N 0.952 115.416 114.554 -0.150 0.000 2.777 245 T HA -0.101 4.250 4.350 0.001 0.000 0.266 245 T C 2.149 176.708 174.700 -0.235 0.000 1.040 245 T CA 1.025 63.021 62.100 -0.173 0.000 1.141 245 T CB -0.147 68.616 68.868 -0.175 0.000 0.868 245 T HN -0.030 nan 8.240 nan 0.000 0.444 246 V N 1.336 121.043 119.914 -0.345 0.000 2.427 246 V HA -0.112 4.009 4.120 0.001 0.000 0.248 246 V C 2.584 178.539 176.094 -0.232 0.000 1.051 246 V CA 1.503 63.585 62.300 -0.362 0.000 1.048 246 V CB -0.606 30.854 31.823 -0.605 0.000 0.666 246 V HN 0.341 nan 8.190 nan 0.000 0.456 247 R N 0.676 121.045 120.500 -0.219 0.000 2.083 247 R HA -0.216 4.124 4.340 0.001 0.000 0.237 247 R C 2.382 178.623 176.300 -0.099 0.000 1.137 247 R CA 2.065 58.083 56.100 -0.136 0.000 0.951 247 R CB -0.456 29.777 30.300 -0.111 0.000 0.851 247 R HN 0.622 nan 8.270 nan 0.000 0.434 248 N N 0.714 119.355 118.700 -0.098 0.000 2.142 248 N HA -0.183 4.557 4.740 0.001 0.000 0.186 248 N C 1.919 177.389 175.510 -0.068 0.000 1.023 248 N CA 1.242 54.248 53.050 -0.073 0.000 0.852 248 N CB -0.074 38.371 38.487 -0.071 0.000 0.998 248 N HN 0.233 nan 8.380 nan 0.000 0.424 249 L N 1.170 122.342 121.223 -0.085 0.000 1.994 249 L HA -0.083 4.258 4.340 0.001 0.000 0.208 249 L C 2.308 179.157 176.870 -0.034 0.000 1.071 249 L CA 1.623 56.427 54.840 -0.060 0.000 0.745 249 L CB -0.620 41.391 42.059 -0.079 0.000 0.892 249 L HN 0.114 nan 8.230 nan 0.000 0.431 250 M N -0.629 118.943 119.600 -0.048 0.000 2.254 250 M HA 0.023 4.504 4.480 0.001 0.000 0.265 250 M C 2.399 178.673 176.300 -0.044 0.000 1.066 250 M CA 1.419 56.692 55.300 -0.044 0.000 1.123 250 M CB -1.775 30.774 32.600 -0.086 0.000 1.388 250 M HN 0.452 nan 8.290 nan 0.000 0.425 251 A N 0.628 123.418 122.820 -0.050 0.000 1.898 251 A HA -0.196 4.125 4.320 0.001 0.000 0.216 251 A C 2.103 179.653 177.584 -0.057 0.000 1.181 251 A CA 2.175 54.182 52.037 -0.050 0.000 0.620 251 A CB -0.949 18.024 19.000 -0.045 0.000 0.819 251 A HN 0.527 nan 8.150 nan 0.000 0.442 252 N N -0.628 118.046 118.700 -0.043 0.000 2.080 252 N HA -0.131 4.610 4.740 0.001 0.000 0.189 252 N C 1.822 177.319 175.510 -0.022 0.000 1.036 252 N CA 1.935 54.963 53.050 -0.036 0.000 0.846 252 N CB -0.340 38.135 38.487 -0.021 0.000 1.015 252 N HN 0.455 nan 8.380 nan 0.000 0.423 253 M N -0.191 119.415 119.600 0.010 0.000 2.149 253 M HA -0.100 4.381 4.480 0.001 0.000 0.261 253 M C 0.976 177.338 176.300 0.103 0.000 1.064 253 M CA 1.436 56.778 55.300 0.070 0.000 1.102 253 M CB -0.008 32.638 32.600 0.077 0.000 1.369 253 M HN 0.226 nan 8.290 nan 0.000 0.408 254 L N -0.481 120.752 121.223 0.017 0.000 2.592 254 L HA 0.085 4.426 4.340 0.001 0.000 0.227 254 L C 0.521 177.160 176.870 -0.384 0.000 1.127 254 L CA -0.207 54.625 54.840 -0.013 0.000 0.884 254 L CB -0.515 41.575 42.059 0.052 0.000 1.065 254 L HN 0.432 nan 8.230 nan 0.000 0.457 255 N N 0.777 119.229 118.700 -0.413 0.000 2.738 255 N HA -0.161 4.579 4.740 0.001 0.000 0.249 255 N C -0.733 174.599 175.510 -0.297 0.000 1.047 255 N CA 0.856 53.611 53.050 -0.492 0.000 0.707 255 N CB -0.935 36.918 38.487 -1.056 0.000 0.937 255 N HN 0.283 nan 8.380 nan 0.000 0.545 256 V N -2.761 117.057 119.914 -0.160 0.000 3.130 256 V HA 0.700 4.820 4.120 0.001 0.000 0.310 256 V C 0.619 176.685 176.094 -0.047 0.000 1.158 256 V CA -1.229 61.023 62.300 -0.080 0.000 1.029 256 V CB 1.903 33.708 31.823 -0.029 0.000 1.057 256 V HN 0.164 nan 8.190 nan 0.000 0.436 257 R N 0.736 121.224 120.500 -0.021 0.000 2.641 257 R HA 0.287 4.627 4.340 0.001 0.000 0.269 257 R C 1.149 177.449 176.300 0.000 0.000 1.074 257 R CA -0.011 56.083 56.100 -0.011 0.000 1.133 257 R CB 0.685 30.985 30.300 -0.000 0.000 1.029 257 R HN 0.870 nan 8.270 nan 0.000 0.488 258 E N 1.494 121.692 120.200 -0.004 0.000 2.265 258 E HA -0.215 4.136 4.350 0.001 0.000 0.196 258 E C 0.969 177.580 176.600 0.020 0.000 0.996 258 E CA 1.150 57.550 56.400 -0.000 0.000 0.832 258 E CB 0.141 29.836 29.700 -0.008 0.000 0.756 258 E HN 0.486 nan 8.360 nan 0.000 0.491 259 E N -0.148 120.066 120.200 0.025 0.000 2.338 259 E HA -0.102 4.249 4.350 0.001 0.000 0.197 259 E C 1.471 178.113 176.600 0.070 0.000 1.007 259 E CA 0.526 56.947 56.400 0.035 0.000 0.849 259 E CB -0.188 29.527 29.700 0.024 0.000 0.774 259 E HN 0.243 nan 8.360 nan 0.000 0.506 260 C N 0.355 119.709 119.300 0.090 0.000 2.562 260 C HA 0.194 4.654 4.460 0.001 0.000 0.266 260 C C 0.786 175.910 174.990 0.223 0.000 1.382 260 C CA -0.341 58.782 59.018 0.174 0.000 1.742 260 C CB -1.243 26.574 27.740 0.129 0.000 1.812 260 C HN 0.213 nan 8.230 nan 0.000 0.559 261 L N 0.049 121.349 121.223 0.128 0.000 2.332 261 L HA 0.646 4.986 4.340 0.001 0.000 0.269 261 L C -0.196 176.725 176.870 0.084 0.000 1.016 261 L CA -0.319 54.573 54.840 0.086 0.000 0.809 261 L CB 0.828 42.898 42.059 0.019 0.000 1.280 261 L HN 0.017 nan 8.230 nan 0.000 0.447 262 M N 3.075 122.696 119.600 0.035 0.000 2.238 262 M HA 0.480 4.960 4.480 0.001 0.000 0.278 262 M C -1.614 174.750 176.300 0.108 0.000 1.040 262 M CA -0.224 55.062 55.300 -0.023 0.000 0.969 262 M CB 2.662 35.061 32.600 -0.334 0.000 1.694 262 M HN 0.411 nan 8.290 nan 0.000 0.472 263 L N 3.736 125.085 121.223 0.210 0.000 2.409 263 L HA 0.635 4.975 4.340 0.001 0.000 0.272 263 L C -0.776 176.397 176.870 0.506 0.000 0.980 263 L CA -0.565 54.486 54.840 0.352 0.000 0.826 263 L CB 2.080 44.231 42.059 0.154 0.000 1.268 263 L HN 0.594 nan 8.230 nan 0.000 0.407 264 Q N 3.248 123.373 119.800 0.541 0.000 2.522 264 Q HA 0.461 4.801 4.340 0.001 0.000 0.285 264 Q C -2.738 173.196 176.000 -0.111 0.000 0.982 264 Q CA -1.576 54.366 55.803 0.232 0.000 0.805 264 Q CB 3.009 31.784 28.738 0.062 0.000 1.457 264 Q HN 0.231 nan 8.270 nan 0.000 0.394 265 P HA 0.233 nan 4.420 nan 0.000 0.274 265 P C -2.528 174.462 177.300 -0.517 0.000 1.237 265 P CA -1.250 61.333 63.100 -0.863 0.000 0.793 265 P CB 0.155 31.014 31.700 -1.401 0.000 0.977 266 P HA 0.120 nan 4.420 nan 0.000 0.274 266 P C -0.425 176.603 177.300 -0.453 0.000 1.237 266 P CA -0.175 62.730 63.100 -0.324 0.000 0.793 266 P CB 0.604 32.142 31.700 -0.271 0.000 0.977 267 K N 2.795 122.998 120.400 -0.329 0.000 2.273 267 K HA 0.200 4.520 4.320 0.001 0.000 0.287 267 K C 1.140 177.428 176.600 -0.521 0.000 1.089 267 K CA -0.349 55.748 56.287 -0.316 0.000 0.909 267 K CB -0.580 31.830 32.500 -0.151 0.000 1.123 267 K HN 0.419 nan 8.250 nan 0.000 0.473 268 I N 0.413 120.571 120.570 -0.686 0.000 3.793 268 I HA 0.265 4.436 4.170 0.001 0.000 0.315 268 I C 0.090 176.023 176.117 -0.308 0.000 1.275 268 I CA -0.462 60.246 61.300 -0.986 0.000 1.214 268 I CB 0.167 37.492 38.000 -1.124 0.000 1.018 268 I HN 0.278 nan 8.210 nan 0.000 0.439 269 R N 1.727 122.127 120.500 -0.166 0.000 2.502 269 R HA 0.731 5.071 4.340 0.001 0.000 0.298 269 R C -0.865 175.434 176.300 -0.002 0.000 1.018 269 R CA -0.172 55.907 56.100 -0.036 0.000 0.899 269 R CB 1.630 31.896 30.300 -0.056 0.000 1.181 269 R HN 0.394 nan 8.270 nan 0.000 0.444 270 G N 3.610 112.443 108.800 0.055 0.000 2.380 270 G HA2 -0.001 3.960 3.960 0.001 0.000 0.250 270 G HA3 -0.001 3.960 3.960 0.001 0.000 0.250 270 G C -0.447 174.511 174.900 0.097 0.000 1.578 270 G CA -0.392 44.741 45.100 0.055 0.000 0.974 270 G HN 0.584 nan 8.290 nan 0.000 0.680 271 L N 2.303 123.569 121.223 0.072 0.000 2.046 271 L HA 0.034 4.375 4.340 0.001 0.000 0.208 271 L C 2.623 179.549 176.870 0.093 0.000 1.077 271 L CA 3.272 58.157 54.840 0.074 0.000 0.747 271 L CB -0.516 41.565 42.059 0.038 0.000 0.896 271 L HN 0.593 nan 8.230 nan 0.000 0.432 272 S N -0.133 115.615 115.700 0.081 0.000 2.399 272 S HA -0.126 4.344 4.470 0.001 0.000 0.231 272 S C 2.083 176.757 174.600 0.123 0.000 1.022 272 S CA 1.011 59.265 58.200 0.090 0.000 0.983 272 S CB -0.610 62.631 63.200 0.068 0.000 0.803 272 S HN 0.683 nan 8.310 nan 0.000 0.480 273 A N 1.698 124.598 122.820 0.134 0.000 1.873 273 A HA 0.155 4.476 4.320 0.001 0.000 0.215 273 A C 2.382 180.178 177.584 0.352 0.000 1.186 273 A CA 1.607 53.754 52.037 0.183 0.000 0.616 273 A CB -1.126 17.981 19.000 0.177 0.000 0.823 273 A HN 0.513 nan 8.150 nan 0.000 0.442 274 A N -0.362 122.691 122.820 0.387 0.000 1.933 274 A HA -0.017 4.303 4.320 0.001 0.000 0.218 274 A C 2.095 179.873 177.584 0.323 0.000 1.175 274 A CA 1.428 53.727 52.037 0.436 0.000 0.628 274 A CB -0.586 18.585 19.000 0.285 0.000 0.814 274 A HN 0.469 nan 8.150 nan 0.000 0.444 275 L N -1.907 119.446 121.223 0.218 0.000 2.275 275 L HA -0.111 4.229 4.340 0.001 0.000 0.215 275 L C 2.323 179.308 176.870 0.192 0.000 1.119 275 L CA 0.898 55.862 54.840 0.207 0.000 0.790 275 L CB -0.432 41.707 42.059 0.134 0.000 0.919 275 L HN 0.532 nan 8.230 nan 0.000 0.443 276 F N 0.027 119.947 119.950 -0.050 0.000 2.134 276 F HA -0.230 4.298 4.527 0.001 0.000 0.299 276 F C 1.880 177.525 175.800 -0.258 0.000 1.097 276 F CA 1.575 59.423 58.000 -0.254 0.000 1.264 276 F CB -0.296 38.369 39.000 -0.559 0.000 1.001 276 F HN -0.001 nan 8.300 nan 0.000 0.479 277 W N -1.200 120.243 121.300 0.239 0.000 2.453 277 W HA -0.076 4.585 4.660 0.001 0.000 0.289 277 W C 2.324 178.871 176.519 0.047 0.000 1.215 277 W CA 0.675 58.086 57.345 0.110 0.000 1.297 277 W CB -1.025 28.522 29.460 0.145 0.000 1.113 277 W HN 0.073 nan 8.180 nan 0.000 0.551 278 F N 2.108 122.141 119.950 0.139 0.000 2.102 278 F HA -0.184 4.343 4.527 0.000 0.000 0.298 278 F C 2.467 178.267 175.800 -0.000 0.000 1.105 278 F CA 2.076 60.110 58.000 0.055 0.000 1.239 278 F CB -0.524 38.499 39.000 0.037 0.000 0.991 278 F HN -0.240 nan 8.300 nan 0.000 0.474 279 K N -0.263 120.148 120.400 0.018 0.000 2.057 279 K HA -0.147 4.173 4.320 0.001 0.000 0.207 279 K C 2.196 178.675 176.600 -0.203 0.000 1.049 279 K CA 1.655 57.874 56.287 -0.113 0.000 0.931 279 K CB -0.282 32.175 32.500 -0.071 0.000 0.714 279 K HN 0.240 nan 8.250 nan 0.000 0.440 280 S N 0.511 116.071 115.700 -0.234 0.000 2.382 280 S HA -0.132 4.338 4.470 0.001 0.000 0.228 280 S C 1.857 176.386 174.600 -0.118 0.000 1.027 280 S CA 1.499 59.579 58.200 -0.200 0.000 0.991 280 S CB -0.246 62.828 63.200 -0.210 0.000 0.823 280 S HN 0.594 nan 8.310 nan 0.000 0.469 281 S N 1.287 116.917 115.700 -0.117 0.000 2.507 281 S HA 0.108 4.578 4.470 0.001 0.000 0.235 281 S C 1.396 175.884 174.600 -0.186 0.000 0.988 281 S CA 0.475 58.603 58.200 -0.120 0.000 0.944 281 S CB -0.499 62.632 63.200 -0.115 0.000 0.762 281 S HN 0.468 nan 8.310 nan 0.000 0.526 282 L N 1.190 122.273 121.223 -0.233 0.000 2.567 282 L HA 0.279 4.619 4.340 0.001 0.000 0.225 282 L C 1.263 178.055 176.870 -0.130 0.000 1.119 282 L CA -0.105 54.612 54.840 -0.205 0.000 0.871 282 L CB -0.085 41.830 42.059 -0.241 0.000 1.036 282 L HN 0.276 nan 8.230 nan 0.000 0.459 283 S N 0.618 116.249 115.700 -0.115 0.000 2.562 283 S HA 0.249 4.719 4.470 0.001 0.000 0.275 283 S C -1.111 173.442 174.600 -0.077 0.000 1.281 283 S CA -1.331 56.816 58.200 -0.088 0.000 1.045 283 S CB 1.036 64.186 63.200 -0.083 0.000 0.962 283 S HN 0.001 nan 8.310 nan 0.000 0.503 284 P HA 0.068 nan 4.420 nan 0.000 0.222 284 P C 1.006 178.269 177.300 -0.061 0.000 1.153 284 P CA 0.753 63.818 63.100 -0.059 0.000 0.798 284 P CB -0.054 31.616 31.700 -0.049 0.000 0.796 285 A N -0.109 122.675 122.820 -0.060 0.000 2.119 285 A HA 0.025 4.345 4.320 0.001 0.000 0.217 285 A C 1.215 178.763 177.584 -0.061 0.000 1.153 285 A CA 0.776 52.780 52.037 -0.056 0.000 0.692 285 A CB -1.489 17.479 19.000 -0.053 0.000 0.799 285 A HN 0.185 nan 8.150 nan 0.000 0.458 286 T N 1.416 115.930 114.554 -0.068 0.000 2.916 286 T HA 0.406 4.756 4.350 0.001 0.000 0.303 286 T C -0.008 174.598 174.700 -0.156 0.000 1.025 286 T CA 0.213 62.267 62.100 -0.076 0.000 1.142 286 T CB 0.379 69.213 68.868 -0.057 0.000 0.947 286 T HN 0.234 nan 8.240 nan 0.000 0.544 287 L N 3.960 125.023 121.223 -0.267 0.000 2.312 287 L HA 0.539 4.880 4.340 0.001 0.000 0.281 287 L C 0.278 176.927 176.870 -0.369 0.000 1.070 287 L CA -0.576 53.937 54.840 -0.546 0.000 0.805 287 L CB 0.793 42.160 42.059 -1.153 0.000 1.174 287 L HN 0.536 nan 8.230 nan 0.000 0.434 288 K N 2.208 122.492 120.400 -0.193 0.000 2.469 288 K HA 0.565 4.885 4.320 0.001 0.000 0.254 288 K C -1.226 175.476 176.600 0.171 0.000 0.939 288 K CA -0.870 55.392 56.287 -0.042 0.000 0.812 288 K CB 2.555 35.028 32.500 -0.045 0.000 1.301 288 K HN 0.497 nan 8.250 nan 0.000 0.433 289 H N 0.702 119.717 119.070 -0.091 0.000 3.026 289 H HA 0.450 5.006 4.556 0.001 0.000 0.352 289 H C -0.296 174.961 175.328 -0.118 0.000 1.090 289 H CA 0.407 56.415 56.048 -0.067 0.000 1.268 289 H CB 1.752 31.458 29.762 -0.094 0.000 1.816 289 H HN 0.833 nan 8.280 nan 0.000 0.518 290 G N 1.665 110.108 108.800 -0.595 0.000 2.757 290 G HA2 0.117 4.077 3.960 0.001 0.000 0.638 290 G HA3 0.117 4.077 3.960 0.001 0.000 0.638 290 G C -0.795 174.149 174.900 0.073 0.000 1.344 290 G CA -0.307 44.611 45.100 -0.303 0.000 0.855 290 G HN 0.945 nan 8.290 nan 0.000 0.537 291 A N 0.120 122.990 122.820 0.083 0.000 2.331 291 A HA 0.643 4.963 4.320 0.001 0.000 0.283 291 A C 0.809 178.380 177.584 -0.022 0.000 1.142 291 A CA -0.355 51.713 52.037 0.051 0.000 0.812 291 A CB 0.900 19.890 19.000 -0.016 0.000 1.074 291 A HN 1.873 nan 8.150 nan 0.000 0.497 292 L N 3.299 124.445 121.223 -0.130 0.000 2.559 292 L HA 0.133 4.474 4.340 0.001 0.000 0.282 292 L C -1.994 174.522 176.870 -0.591 0.000 1.232 292 L CA -0.800 53.742 54.840 -0.497 0.000 0.885 292 L CB -0.026 41.883 42.059 -0.250 0.000 1.131 292 L HN 0.451 nan 8.230 nan 0.000 0.498 293 P HA 0.029 nan 4.420 nan 0.000 0.268 293 P C 0.444 177.421 177.300 -0.538 0.000 1.205 293 P CA -0.040 62.651 63.100 -0.680 0.000 0.771 293 P CB 0.591 31.732 31.700 -0.931 0.000 0.858 294 E N 3.713 123.750 120.200 -0.272 0.000 2.130 294 E HA -0.194 4.157 4.350 0.001 0.000 0.196 294 E C 1.377 177.913 176.600 -0.106 0.000 0.998 294 E CA 1.666 57.980 56.400 -0.144 0.000 0.806 294 E CB -0.543 29.137 29.700 -0.034 0.000 0.738 294 E HN 0.620 nan 8.360 nan 0.000 0.459 295 W N 0.030 121.277 121.300 -0.089 0.000 2.425 295 W HA -0.054 4.607 4.660 0.001 0.000 0.277 295 W C 1.582 178.076 176.519 -0.042 0.000 1.231 295 W CA 0.517 57.825 57.345 -0.062 0.000 1.248 295 W CB -0.891 28.530 29.460 -0.064 0.000 1.117 295 W HN 0.062 nan 8.180 nan 0.000 0.568 296 I N 0.952 121.129 120.570 -0.654 0.000 2.277 296 I HA -0.169 4.002 4.170 0.001 0.000 0.243 296 I C 3.044 179.037 176.117 -0.207 0.000 1.094 296 I CA 1.161 62.179 61.300 -0.470 0.000 1.393 296 I CB -0.690 36.894 38.000 -0.693 0.000 1.078 296 I HN -0.155 nan 8.210 nan 0.000 0.417 297 R N 1.472 121.839 120.500 -0.221 0.000 2.083 297 R HA -0.219 4.122 4.340 0.001 0.000 0.237 297 R C 2.340 178.591 176.300 -0.082 0.000 1.137 297 R CA 1.954 57.983 56.100 -0.119 0.000 0.951 297 R CB -0.311 29.920 30.300 -0.115 0.000 0.851 297 R HN 0.365 nan 8.270 nan 0.000 0.434 298 A N 0.752 123.537 122.820 -0.059 0.000 1.902 298 A HA -0.192 4.129 4.320 0.001 0.000 0.217 298 A C 2.015 179.586 177.584 -0.023 0.000 1.181 298 A CA 1.437 53.459 52.037 -0.026 0.000 0.623 298 A CB -0.396 18.607 19.000 0.006 0.000 0.818 298 A HN 0.519 nan 8.150 nan 0.000 0.443 299 Q N -0.733 119.064 119.800 -0.005 0.000 2.378 299 Q HA -0.051 4.289 4.340 0.001 0.000 0.205 299 Q C 1.279 177.239 176.000 -0.068 0.000 0.954 299 Q CA 1.356 57.158 55.803 -0.001 0.000 0.901 299 Q CB -0.114 28.665 28.738 0.068 0.000 0.981 299 Q HN 0.813 nan 8.270 nan 0.000 0.483 300 T N -2.634 111.841 114.554 -0.133 0.000 3.214 300 T HA 0.217 4.567 4.350 0.001 0.000 0.264 300 T C 0.235 174.770 174.700 -0.274 0.000 1.012 300 T CA -0.367 61.559 62.100 -0.291 0.000 0.901 300 T CB 0.447 68.997 68.868 -0.530 0.000 1.070 300 T HN -0.159 nan 8.240 nan 0.000 0.561 301 T N 1.969 116.435 114.554 -0.147 0.000 2.896 301 T HA 0.678 5.029 4.350 0.001 0.000 0.297 301 T C -0.996 173.664 174.700 -0.066 0.000 1.108 301 T CA -0.638 61.402 62.100 -0.100 0.000 1.004 301 T CB 1.795 70.624 68.868 -0.065 0.000 1.159 301 T HN 0.345 nan 8.240 nan 0.000 0.499 302 L N 3.141 124.334 121.223 -0.049 0.000 2.566 302 L HA -0.002 4.338 4.340 0.001 0.000 0.657 302 L C -0.691 176.160 176.870 -0.031 0.000 1.327 302 L CA 0.473 55.294 54.840 -0.033 0.000 1.237 302 L CB -1.962 40.080 42.059 -0.028 0.000 2.091 302 L HN 0.891 nan 8.230 nan 0.000 0.839 303 N N 0.000 118.683 118.700 -0.028 0.000 1.763 303 N HA 0.000 4.741 4.740 0.001 0.000 0.220 303 N CA 0.000 53.037 53.050 -0.022 0.000 0.885 303 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 303 N HN 0.000 nan 8.380 nan 0.000 0.667