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 2c2z_1_A DATA FIRST_RESID 223 DATA SEQUENCE DKVYQMKSKP RGYCLIINNH NFAKAREKVP KLHSIRDRNG THLDAGALTT DATA SEQUENCE TFEELHFEIK PHDDCTVEQI YEILKIYQLM DHSNMDCFIC CILSHGDKGI DATA SEQUENCE IYGTDGQEAP IYELTSQFTG LKCPSLAGKP KVFFIQACQG DNYQKGIPVE 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 223 D HA 0.000 nan 4.640 nan 0.000 0.175 223 D C 0.000 176.280 176.300 -0.033 0.000 2.045 223 D CA 0.000 53.988 54.000 -0.020 0.000 0.868 223 D CB 0.000 40.790 40.800 -0.017 0.000 0.688 224 K N 0.496 120.863 120.400 -0.054 0.000 2.326 224 K HA 0.539 4.859 4.320 -0.000 0.000 0.275 224 K C -0.425 176.108 176.600 -0.113 0.000 1.018 224 K CA -0.364 55.874 56.287 -0.082 0.000 0.962 224 K CB 1.047 33.484 32.500 -0.106 0.000 0.953 224 K HN 0.092 nan 8.250 nan 0.000 0.475 225 V N 3.153 123.005 119.914 -0.104 0.000 2.841 225 V HA 0.187 4.307 4.120 -0.000 0.000 0.310 225 V C -0.983 175.070 176.094 -0.069 0.000 1.090 225 V CA -1.113 61.137 62.300 -0.083 0.000 0.930 225 V CB 1.217 33.043 31.823 0.004 0.000 1.014 225 V HN 0.558 nan 8.190 nan 0.000 0.425 226 Y N 1.951 122.274 120.300 0.039 0.000 2.511 226 Y HA 0.147 4.699 4.550 0.004 0.000 0.332 226 Y C 0.929 176.851 175.900 0.037 0.000 1.177 226 Y CA 0.351 58.475 58.100 0.040 0.000 1.422 226 Y CB 0.369 38.859 38.460 0.051 0.000 1.271 226 Y HN 0.673 nan 8.280 nan 0.000 0.550 227 Q N 3.104 123.027 119.800 0.203 0.000 2.300 227 Q HA 0.218 4.558 4.340 -0.000 0.000 0.280 227 Q C -0.837 175.226 176.000 0.106 0.000 1.033 227 Q CA -0.091 55.781 55.803 0.115 0.000 0.903 227 Q CB 0.292 29.080 28.738 0.084 0.000 1.195 227 Q HN 0.722 nan 8.270 nan 0.000 0.386 228 M N 4.926 124.570 119.600 0.073 0.000 2.542 228 M HA 0.184 4.664 4.480 -0.000 0.000 0.273 228 M C -1.182 175.124 176.300 0.010 0.000 1.296 228 M CA 0.009 55.338 55.300 0.048 0.000 0.631 228 M CB 0.573 33.230 32.600 0.094 0.000 1.747 228 M HN 0.697 nan 8.290 nan 0.000 0.378 229 K N -0.984 119.404 120.400 -0.019 0.000 2.481 229 K HA 0.362 4.682 4.320 -0.000 0.000 0.210 229 K C 0.107 176.659 176.600 -0.081 0.000 1.161 229 K CA 0.065 56.326 56.287 -0.045 0.000 1.023 229 K CB 0.292 32.776 32.500 -0.026 0.000 0.971 229 K HN 0.432 nan 8.250 nan 0.000 0.577 230 S N 1.503 117.151 115.700 -0.088 0.000 2.579 230 S HA 0.214 4.684 4.470 -0.000 0.000 0.275 230 S C -0.258 174.251 174.600 -0.151 0.000 1.345 230 S CA -0.470 57.666 58.200 -0.106 0.000 1.031 230 S CB 0.640 63.781 63.200 -0.099 0.000 0.892 230 S HN 0.158 nan 8.310 nan 0.000 0.529 231 K N 2.998 123.316 120.400 -0.138 0.000 2.604 231 K HA 0.409 4.729 4.320 -0.000 0.000 0.247 231 K C -2.372 174.161 176.600 -0.112 0.000 0.956 231 K CA -1.434 54.766 56.287 -0.145 0.000 0.896 231 K CB 1.487 33.898 32.500 -0.150 0.000 1.131 231 K HN 0.676 nan 8.250 nan 0.000 0.440 232 P HA 0.268 nan 4.420 nan 0.000 0.274 232 P C 0.515 177.649 177.300 -0.276 0.000 1.256 232 P CA -0.543 62.456 63.100 -0.167 0.000 0.795 232 P CB 1.106 32.714 31.700 -0.154 0.000 1.038 233 R N -0.244 119.976 120.500 -0.466 0.000 2.115 233 R HA 0.164 4.504 4.340 -0.000 0.000 0.230 233 R C 1.344 177.328 176.300 -0.528 0.000 1.111 233 R CA 1.245 56.966 56.100 -0.632 0.000 0.976 233 R CB -1.076 28.438 30.300 -1.309 0.000 0.870 233 R HN 0.855 nan 8.270 nan 0.000 0.445 234 G N -1.472 107.020 108.800 -0.513 0.000 2.345 234 G HA2 0.124 4.084 3.960 -0.000 0.000 0.285 234 G HA3 0.124 4.084 3.960 -0.000 0.000 0.285 234 G C -1.729 173.132 174.900 -0.065 0.000 1.297 234 G CA -0.966 43.999 45.100 -0.226 0.000 0.875 234 G HN -0.020 nan 8.290 nan 0.000 0.506 235 Y N -0.809 119.679 120.300 0.313 0.000 2.301 235 Y HA 0.561 5.111 4.550 0.000 0.000 0.325 235 Y C 0.851 176.747 175.900 -0.006 0.000 1.203 235 Y CA -0.540 57.695 58.100 0.225 0.000 1.255 235 Y CB 1.784 40.433 38.460 0.315 0.000 1.232 235 Y HN 0.608 nan 8.280 nan 0.000 0.501 236 C N 6.376 125.701 119.300 0.043 0.000 2.437 236 C HA 0.562 5.022 4.460 -0.000 0.000 0.307 236 C C -0.588 174.225 174.990 -0.295 0.000 1.093 236 C CA -1.068 57.749 59.018 -0.335 0.000 1.463 236 C CB -1.783 25.721 27.740 -0.392 0.000 1.926 236 C HN 0.771 nan 8.230 nan 0.000 0.420 237 L N 5.755 126.709 121.223 -0.448 0.000 2.397 237 L HA 0.479 4.819 4.340 -0.000 0.000 0.271 237 L C 0.009 176.756 176.870 -0.204 0.000 1.148 237 L CA 0.160 54.819 54.840 -0.302 0.000 0.825 237 L CB 0.756 42.602 42.059 -0.355 0.000 1.117 237 L HN 0.536 nan 8.230 nan 0.000 0.456 238 I N 4.356 124.887 120.570 -0.064 0.000 2.493 238 I HA 0.259 4.429 4.170 -0.000 0.000 0.279 238 I C -0.575 175.573 176.117 0.051 0.000 1.045 238 I CA -0.439 60.848 61.300 -0.023 0.000 1.106 238 I CB 1.889 39.881 38.000 -0.014 0.000 1.216 238 I HN 0.361 nan 8.210 nan 0.000 0.459 239 I N 5.165 125.767 120.570 0.054 0.000 2.301 239 I HA 0.188 4.358 4.170 -0.000 0.000 0.292 239 I C 0.159 176.322 176.117 0.077 0.000 1.046 239 I CA 0.062 61.414 61.300 0.086 0.000 1.282 239 I CB 0.608 38.647 38.000 0.066 0.000 1.409 239 I HN 0.636 nan 8.210 nan 0.000 0.484 240 N N 6.273 125.024 118.700 0.085 0.000 2.626 240 N HA 0.236 4.976 4.740 -0.000 0.000 0.242 240 N C -0.805 174.767 175.510 0.102 0.000 1.005 240 N CA -0.496 52.608 53.050 0.089 0.000 0.905 240 N CB 0.656 39.191 38.487 0.079 0.000 1.128 240 N HN 0.413 nan 8.380 nan 0.000 0.512 241 N N 2.140 120.914 118.700 0.123 0.000 2.422 241 N HA 0.077 4.816 4.740 -0.000 0.000 0.266 241 N C 0.232 175.899 175.510 0.260 0.000 1.007 241 N CA -0.219 52.897 53.050 0.110 0.000 0.941 241 N CB 1.209 39.739 38.487 0.071 0.000 1.115 241 N HN 0.656 nan 8.380 nan 0.000 0.492 242 H N 1.742 120.874 119.070 0.104 0.000 2.408 242 H HA 0.167 4.723 4.556 -0.000 0.000 0.271 242 H C -0.473 175.003 175.328 0.248 0.000 0.957 242 H CA 0.153 56.318 56.048 0.196 0.000 1.170 242 H CB 0.724 30.553 29.762 0.112 0.000 1.458 242 H HN 0.361 nan 8.280 nan 0.000 0.491 243 N N 1.033 119.785 118.700 0.086 0.000 2.406 243 N HA 0.009 4.749 4.740 -0.000 0.000 0.251 243 N C -1.081 174.331 175.510 -0.162 0.000 1.069 243 N CA -0.149 52.915 53.050 0.024 0.000 0.947 243 N CB -0.165 38.376 38.487 0.090 0.000 1.111 243 N HN 0.124 nan 8.380 nan 0.000 0.497 244 F N 2.033 121.964 119.950 -0.032 0.000 2.850 244 F HA 0.362 4.889 4.527 -0.000 0.000 0.306 244 F C 1.638 177.422 175.800 -0.026 0.000 1.162 244 F CA -0.449 57.542 58.000 -0.015 0.000 1.327 244 F CB -0.018 38.979 39.000 -0.005 0.000 0.953 244 F HN 0.606 nan 8.300 nan 0.000 0.507 245 A N 0.286 123.148 122.820 0.070 0.000 1.902 245 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 245 A C 2.354 179.956 177.584 0.030 0.000 1.181 245 A CA 1.564 53.630 52.037 0.048 0.000 0.623 245 A CB -0.266 18.754 19.000 0.033 0.000 0.818 245 A HN 0.358 nan 8.150 nan 0.000 0.443 246 K N -0.290 120.114 120.400 0.005 0.000 2.057 246 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 246 K C 2.320 178.929 176.600 0.015 0.000 1.049 246 K CA 1.118 57.406 56.287 0.001 0.000 0.931 246 K CB -0.338 32.148 32.500 -0.022 0.000 0.714 246 K HN 0.444 nan 8.250 nan 0.000 0.440 247 A N 1.755 124.596 122.820 0.034 0.000 1.877 247 A HA -0.166 4.154 4.320 -0.000 0.000 0.216 247 A C 2.051 179.639 177.584 0.007 0.000 1.186 247 A CA 1.272 53.329 52.037 0.034 0.000 0.620 247 A CB -0.401 18.660 19.000 0.101 0.000 0.822 247 A HN 0.201 nan 8.150 nan 0.000 0.443 248 R N -0.797 119.716 120.500 0.022 0.000 2.152 248 R HA -0.138 4.202 4.340 -0.000 0.000 0.232 248 R C 2.163 178.481 176.300 0.031 0.000 1.117 248 R CA 1.504 57.613 56.100 0.015 0.000 0.981 248 R CB -0.145 30.172 30.300 0.028 0.000 0.870 248 R HN 0.806 nan 8.270 nan 0.000 0.451 249 E N 0.612 120.828 120.200 0.027 0.000 2.216 249 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 249 E C 1.329 177.943 176.600 0.023 0.000 0.973 249 E CA 0.546 56.961 56.400 0.026 0.000 0.851 249 E CB 0.395 30.108 29.700 0.021 0.000 0.804 249 E HN 0.195 nan 8.360 nan 0.000 0.477 250 K N -0.048 120.363 120.400 0.019 0.000 2.141 250 K HA 0.118 4.438 4.320 -0.000 0.000 0.202 250 K C 0.297 176.909 176.600 0.020 0.000 1.045 250 K CA 0.360 56.659 56.287 0.019 0.000 0.971 250 K CB 0.782 33.294 32.500 0.019 0.000 0.795 250 K HN -0.083 nan 8.250 nan 0.000 0.459 251 V N 3.859 123.780 119.914 0.011 0.000 2.353 251 V HA 0.082 4.202 4.120 -0.000 0.000 0.264 251 V C -1.868 174.230 176.094 0.007 0.000 1.049 251 V CA -1.386 60.916 62.300 0.005 0.000 0.896 251 V CB 1.002 32.813 31.823 -0.020 0.000 1.025 251 V HN 0.033 nan 8.190 nan 0.000 0.475 252 P HA -0.237 nan 4.420 nan 0.000 0.217 252 P C 1.519 178.874 177.300 0.092 0.000 1.162 252 P CA 1.561 64.699 63.100 0.064 0.000 0.901 252 P CB 0.102 31.832 31.700 0.050 0.000 0.793 253 K N -0.343 120.071 120.400 0.024 0.000 2.504 253 K HA -0.018 4.302 4.320 -0.000 0.000 0.195 253 K C 0.998 177.471 176.600 -0.211 0.000 1.036 253 K CA 0.965 57.232 56.287 -0.034 0.000 0.984 253 K CB -0.590 31.893 32.500 -0.028 0.000 0.788 253 K HN 0.191 nan 8.250 nan 0.000 0.488 254 L N 1.853 122.953 121.223 -0.205 0.000 2.965 254 L HA 0.211 4.551 4.340 -0.000 0.000 0.254 254 L C 1.006 177.718 176.870 -0.264 0.000 1.220 254 L CA -0.454 54.202 54.840 -0.307 0.000 1.023 254 L CB -0.325 41.566 42.059 -0.280 0.000 1.355 254 L HN 0.305 nan 8.230 nan 0.000 0.545 255 H N -2.136 116.890 119.070 -0.074 0.000 2.457 255 H HA -0.058 4.498 4.556 0.000 0.000 0.297 255 H C 1.425 176.720 175.328 -0.055 0.000 1.092 255 H CA 1.357 57.374 56.048 -0.051 0.000 1.309 255 H CB -0.306 29.434 29.762 -0.037 0.000 1.382 255 H HN 0.118 nan 8.280 nan 0.000 0.535 256 S N 0.004 115.518 115.700 -0.310 0.000 2.663 256 S HA 0.234 4.704 4.470 -0.000 0.000 0.243 256 S C 0.397 174.882 174.600 -0.193 0.000 1.009 256 S CA -0.581 57.551 58.200 -0.114 0.000 0.988 256 S CB -0.029 63.157 63.200 -0.024 0.000 0.896 256 S HN 0.409 nan 8.310 nan 0.000 0.502 257 I N 3.467 123.875 120.570 -0.270 0.000 2.618 257 I HA 0.098 4.268 4.170 -0.000 0.000 0.284 257 I C -0.197 175.790 176.117 -0.218 0.000 1.146 257 I CA -0.130 60.952 61.300 -0.363 0.000 1.425 257 I CB 0.317 38.015 38.000 -0.503 0.000 1.383 257 I HN 0.012 nan 8.210 nan 0.000 0.562 258 R N 5.636 126.023 120.500 -0.189 0.000 2.573 258 R HA 0.339 4.679 4.340 -0.000 0.000 0.272 258 R C -0.689 175.616 176.300 0.008 0.000 1.009 258 R CA -0.831 55.237 56.100 -0.053 0.000 1.059 258 R CB 0.369 30.653 30.300 -0.026 0.000 1.112 258 R HN 0.548 nan 8.270 nan 0.000 0.517 259 D N 1.385 121.783 120.400 -0.004 0.000 2.400 259 D HA 0.016 4.656 4.640 -0.000 0.000 0.238 259 D C 0.262 176.474 176.300 -0.146 0.000 1.157 259 D CA 0.309 54.248 54.000 -0.101 0.000 0.889 259 D CB 0.679 41.290 40.800 -0.315 0.000 1.199 259 D HN 0.114 nan 8.370 nan 0.000 0.436 260 R N 2.050 122.426 120.500 -0.206 0.000 4.138 260 R HA 0.126 4.466 4.340 -0.000 0.000 0.206 260 R C -0.200 176.175 176.300 0.125 0.000 1.667 260 R CA -0.563 55.486 56.100 -0.085 0.000 1.481 260 R CB -0.291 29.945 30.300 -0.107 0.000 1.388 260 R HN 0.209 nan 8.270 nan 0.000 0.776 261 N N 0.863 119.647 118.700 0.140 0.000 2.412 261 N HA -0.016 4.724 4.740 -0.000 0.000 0.258 261 N C 1.328 176.956 175.510 0.196 0.000 1.236 261 N CA 1.269 54.483 53.050 0.273 0.000 0.882 261 N CB 1.231 39.834 38.487 0.194 0.000 1.066 261 N HN 0.728 nan 8.380 nan 0.000 0.465 262 G N 0.822 109.773 108.800 0.252 0.000 2.194 262 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.236 262 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.236 262 G C 1.042 175.928 174.900 -0.024 0.000 0.987 262 G CA 0.617 45.760 45.100 0.071 0.000 0.635 262 G HN 0.599 nan 8.290 nan 0.000 0.520 263 T N 1.030 115.662 114.554 0.129 0.000 2.881 263 T HA -0.140 4.210 4.350 -0.000 0.000 0.270 263 T C 2.220 176.947 174.700 0.044 0.000 1.068 263 T CA 2.152 64.300 62.100 0.081 0.000 1.131 263 T CB -0.471 68.488 68.868 0.152 0.000 0.871 263 T HN 0.824 nan 8.240 nan 0.000 0.479 264 H N 0.548 119.631 119.070 0.022 0.000 2.456 264 H HA 0.041 4.597 4.556 -0.000 0.000 0.296 264 H C 2.174 177.497 175.328 -0.009 0.000 1.079 264 H CA 0.878 56.922 56.048 -0.006 0.000 1.322 264 H CB -0.832 28.910 29.762 -0.034 0.000 1.388 264 H HN 0.403 nan 8.280 nan 0.000 0.538 265 L N 0.534 121.401 121.223 -0.594 0.000 2.141 265 L HA -0.129 4.211 4.340 -0.000 0.000 0.209 265 L C 2.093 178.860 176.870 -0.173 0.000 1.094 265 L CA 1.228 55.837 54.840 -0.385 0.000 0.763 265 L CB -0.265 41.567 42.059 -0.379 0.000 0.908 265 L HN 0.142 nan 8.230 nan 0.000 0.437 266 D N 0.251 120.575 120.400 -0.127 0.000 2.103 266 D HA -0.094 4.546 4.640 -0.000 0.000 0.199 266 D C 2.275 178.548 176.300 -0.045 0.000 0.978 266 D CA 1.413 55.368 54.000 -0.075 0.000 0.829 266 D CB -0.009 40.762 40.800 -0.048 0.000 0.981 266 D HN 0.230 nan 8.370 nan 0.000 0.464 267 A N 0.569 123.379 122.820 -0.018 0.000 1.940 267 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 267 A C 2.323 179.907 177.584 -0.000 0.000 1.176 267 A CA 2.134 54.175 52.037 0.007 0.000 0.631 267 A CB -1.052 17.969 19.000 0.034 0.000 0.814 267 A HN 0.310 nan 8.150 nan 0.000 0.446 268 G N -0.728 108.064 108.800 -0.013 0.000 2.402 268 G HA2 0.064 4.024 3.960 -0.000 0.000 0.216 268 G HA3 0.064 4.024 3.960 -0.000 0.000 0.216 268 G C 1.724 176.602 174.900 -0.037 0.000 1.162 268 G CA 1.291 46.383 45.100 -0.014 0.000 0.777 268 G HN 0.769 nan 8.290 nan 0.000 0.539 269 A N 0.556 123.339 122.820 -0.062 0.000 1.898 269 A HA 0.133 4.453 4.320 -0.000 0.000 0.216 269 A C 2.423 179.946 177.584 -0.102 0.000 1.181 269 A CA 1.153 53.136 52.037 -0.090 0.000 0.620 269 A CB -0.388 18.548 19.000 -0.108 0.000 0.819 269 A HN 0.342 nan 8.150 nan 0.000 0.442 270 L N -0.784 120.403 121.223 -0.059 0.000 2.056 270 L HA -0.154 4.186 4.340 -0.000 0.000 0.207 270 L C 2.815 179.727 176.870 0.070 0.000 1.078 270 L CA 1.712 56.556 54.840 0.008 0.000 0.749 270 L CB -0.881 41.225 42.059 0.079 0.000 0.901 270 L HN 0.342 nan 8.230 nan 0.000 0.433 271 T N -1.154 113.424 114.554 0.039 0.000 2.652 271 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 271 T C 1.904 176.619 174.700 0.025 0.000 1.039 271 T CA 2.053 64.183 62.100 0.050 0.000 1.153 271 T CB -0.338 68.545 68.868 0.026 0.000 0.863 271 T HN 0.330 nan 8.240 nan 0.000 0.428 272 T N 1.820 116.360 114.554 -0.024 0.000 2.684 272 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 272 T C 2.301 176.943 174.700 -0.097 0.000 1.036 272 T CA 1.761 63.831 62.100 -0.050 0.000 1.148 272 T CB -0.749 68.080 68.868 -0.064 0.000 0.863 272 T HN 0.415 nan 8.240 nan 0.000 0.436 273 T N 1.538 115.985 114.554 -0.178 0.000 2.708 273 T HA -0.039 4.311 4.350 -0.000 0.000 0.266 273 T C 1.545 176.023 174.700 -0.370 0.000 1.037 273 T CA 1.170 63.066 62.100 -0.340 0.000 1.146 273 T CB -0.470 68.064 68.868 -0.556 0.000 0.865 273 T HN 0.291 nan 8.240 nan 0.000 0.435 274 F N 1.384 121.281 119.950 -0.088 0.000 2.456 274 F HA 0.159 4.685 4.527 -0.001 0.000 0.298 274 F C 2.392 178.231 175.800 0.064 0.000 1.104 274 F CA 0.179 58.145 58.000 -0.056 0.000 1.435 274 F CB -0.369 38.517 39.000 -0.189 0.000 1.078 274 F HN 0.223 nan 8.300 nan 0.000 0.546 275 E N 0.042 120.332 120.200 0.151 0.000 2.107 275 E HA -0.219 4.131 4.350 -0.000 0.000 0.191 275 E C 1.986 178.577 176.600 -0.015 0.000 0.982 275 E CA 0.955 57.416 56.400 0.102 0.000 0.809 275 E CB -0.192 29.543 29.700 0.058 0.000 0.756 275 E HN 0.490 nan 8.360 nan 0.000 0.459 276 E N 0.824 120.980 120.200 -0.073 0.000 2.204 276 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 276 E C 1.554 177.963 176.600 -0.318 0.000 0.990 276 E CA 0.529 56.823 56.400 -0.177 0.000 0.821 276 E CB 0.138 29.755 29.700 -0.139 0.000 0.750 276 E HN 0.199 nan 8.360 nan 0.000 0.477 277 L N 0.292 121.441 121.223 -0.123 0.000 2.629 277 L HA 0.087 4.427 4.340 -0.000 0.000 0.230 277 L C -0.153 176.791 176.870 0.124 0.000 1.151 277 L CA -0.041 54.810 54.840 0.019 0.000 0.924 277 L CB -0.156 42.075 42.059 0.287 0.000 1.137 277 L HN 0.282 nan 8.230 nan 0.000 0.457 278 H N -2.850 116.332 119.070 0.187 0.000 2.969 278 H HA -0.139 4.417 4.556 -0.000 0.000 0.269 278 H C -0.277 175.028 175.328 -0.038 0.000 1.230 278 H CA 0.409 56.487 56.048 0.050 0.000 1.123 278 H CB -2.213 27.521 29.762 -0.046 0.000 1.289 278 H HN 0.164 nan 8.280 nan 0.000 0.364 279 F N 0.928 120.945 119.950 0.113 0.000 2.403 279 F HA 0.334 4.861 4.527 -0.001 0.000 0.326 279 F C 1.078 176.908 175.800 0.050 0.000 1.081 279 F CA -0.534 57.503 58.000 0.061 0.000 1.041 279 F CB 1.145 40.167 39.000 0.037 0.000 1.234 279 F HN 0.019 nan 8.300 nan 0.000 0.503 280 E N 2.880 123.197 120.200 0.195 0.000 2.115 280 E HA 0.282 4.632 4.350 -0.000 0.000 0.282 280 E C -0.965 175.768 176.600 0.222 0.000 0.987 280 E CA -0.630 55.874 56.400 0.174 0.000 0.797 280 E CB 0.501 30.282 29.700 0.135 0.000 1.086 280 E HN 0.291 nan 8.360 nan 0.000 0.397 281 I N 4.653 125.320 120.570 0.160 0.000 2.441 281 I HA 0.156 4.326 4.170 -0.000 0.000 0.287 281 I C 0.133 176.298 176.117 0.080 0.000 1.049 281 I CA -0.223 61.137 61.300 0.101 0.000 1.381 281 I CB 0.639 38.683 38.000 0.073 0.000 1.409 281 I HN 0.400 nan 8.210 nan 0.000 0.523 282 K N 7.618 128.035 120.400 0.028 0.000 2.579 282 K HA 0.392 4.712 4.320 -0.000 0.000 0.225 282 K C -2.578 173.960 176.600 -0.103 0.000 0.992 282 K CA -1.559 54.719 56.287 -0.015 0.000 1.018 282 K CB 1.807 34.322 32.500 0.025 0.000 1.249 282 K HN 0.336 nan 8.250 nan 0.000 0.489 283 P HA 0.245 nan 4.420 nan 0.000 0.282 283 P C -0.774 176.294 177.300 -0.386 0.000 1.249 283 P CA -0.162 62.843 63.100 -0.158 0.000 0.806 283 P CB 1.184 32.832 31.700 -0.086 0.000 0.984 284 H N 1.424 120.504 119.070 0.017 0.000 3.108 284 H HA 0.272 4.827 4.556 -0.000 0.000 0.329 284 H C -0.737 174.603 175.328 0.020 0.000 0.978 284 H CA -0.336 55.727 56.048 0.025 0.000 1.413 284 H CB 1.578 31.360 29.762 0.033 0.000 1.670 284 H HN 0.417 nan 8.280 nan 0.000 0.512 285 D N 2.760 123.219 120.400 0.099 0.000 2.163 285 D HA 0.087 4.727 4.640 -0.000 0.000 0.248 285 D C -0.151 176.180 176.300 0.050 0.000 1.035 285 D CA -0.245 53.795 54.000 0.066 0.000 0.872 285 D CB 1.422 42.244 40.800 0.036 0.000 1.183 285 D HN 0.448 nan 8.370 nan 0.000 0.445 286 D N 0.639 121.056 120.400 0.028 0.000 3.205 286 D HA -0.165 4.475 4.640 -0.000 0.000 0.227 286 D C -0.617 175.655 176.300 -0.045 0.000 1.171 286 D CA 0.604 54.583 54.000 -0.036 0.000 0.929 286 D CB -0.988 39.795 40.800 -0.027 0.000 0.900 286 D HN 0.255 nan 8.370 nan 0.000 0.404 287 C N 1.521 120.789 119.300 -0.054 0.000 2.382 287 C HA 0.619 5.079 4.460 -0.000 0.000 0.327 287 C C 1.280 176.220 174.990 -0.083 0.000 1.250 287 C CA -0.704 58.285 59.018 -0.047 0.000 1.707 287 C CB 1.306 29.034 27.740 -0.020 0.000 2.272 287 C HN 0.624 nan 8.230 nan 0.000 0.506 288 T N -0.068 114.442 114.554 -0.073 0.000 2.754 288 T HA 0.285 4.635 4.350 -0.000 0.000 0.286 288 T C 1.239 175.885 174.700 -0.089 0.000 0.997 288 T CA -0.454 61.604 62.100 -0.070 0.000 0.982 288 T CB 0.506 69.348 68.868 -0.043 0.000 1.027 288 T HN 0.360 nan 8.240 nan 0.000 0.529 289 V N 0.738 120.595 119.914 -0.096 0.000 2.295 289 V HA -0.138 3.982 4.120 -0.000 0.000 0.246 289 V C 2.867 178.789 176.094 -0.287 0.000 1.049 289 V CA 2.324 64.485 62.300 -0.233 0.000 1.024 289 V CB -1.052 30.671 31.823 -0.167 0.000 0.648 289 V HN 1.049 nan 8.190 nan 0.000 0.447 290 E N -0.259 119.896 120.200 -0.075 0.000 2.118 290 E HA -0.289 4.061 4.350 -0.000 0.000 0.195 290 E C 2.274 178.885 176.600 0.018 0.000 0.992 290 E CA 1.533 57.957 56.400 0.039 0.000 0.804 290 E CB -0.049 29.685 29.700 0.057 0.000 0.741 290 E HN 0.692 nan 8.360 nan 0.000 0.458 291 Q N 0.000 119.784 119.800 -0.027 0.000 2.167 291 Q HA -0.107 4.233 4.340 -0.000 0.000 0.202 291 Q C 2.253 178.228 176.000 -0.041 0.000 0.970 291 Q CA 1.117 56.907 55.803 -0.021 0.000 0.855 291 Q CB 0.040 28.763 28.738 -0.024 0.000 0.911 291 Q HN 0.405 nan 8.270 nan 0.000 0.438 292 I N -0.474 120.037 120.570 -0.098 0.000 2.202 292 I HA -0.270 3.900 4.170 -0.000 0.000 0.242 292 I C 1.690 177.812 176.117 0.008 0.000 1.091 292 I CA 1.060 62.303 61.300 -0.096 0.000 1.368 292 I CB -0.242 37.644 38.000 -0.189 0.000 1.058 292 I HN 0.202 nan 8.210 nan 0.000 0.410 293 Y N 0.977 121.295 120.300 0.030 0.000 2.224 293 Y HA -0.263 4.287 4.550 -0.000 0.000 0.289 293 Y C 2.585 178.492 175.900 0.012 0.000 1.146 293 Y CA 1.324 59.438 58.100 0.023 0.000 1.182 293 Y CB -0.855 37.610 38.460 0.008 0.000 0.983 293 Y HN 0.300 nan 8.280 nan 0.000 0.524 294 E N 0.333 120.625 120.200 0.153 0.000 2.077 294 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 294 E C 2.055 178.689 176.600 0.056 0.000 0.989 294 E CA 1.384 57.830 56.400 0.076 0.000 0.800 294 E CB -0.318 29.407 29.700 0.042 0.000 0.746 294 E HN 0.469 nan 8.360 nan 0.000 0.452 295 I N 0.931 121.523 120.570 0.037 0.000 2.252 295 I HA -0.276 3.894 4.170 -0.000 0.000 0.245 295 I C 2.399 178.651 176.117 0.225 0.000 1.102 295 I CA 0.844 62.162 61.300 0.029 0.000 1.385 295 I CB -0.177 37.716 38.000 -0.179 0.000 1.064 295 I HN 0.218 nan 8.210 nan 0.000 0.414 296 L N 0.535 121.908 121.223 0.249 0.000 2.141 296 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 296 L C 2.599 179.583 176.870 0.190 0.000 1.094 296 L CA 1.291 56.363 54.840 0.387 0.000 0.763 296 L CB -0.589 41.704 42.059 0.390 0.000 0.908 296 L HN 0.249 nan 8.230 nan 0.000 0.437 297 K N 1.010 121.456 120.400 0.077 0.000 2.057 297 K HA -0.165 4.155 4.320 -0.000 0.000 0.207 297 K C 2.098 178.678 176.600 -0.034 0.000 1.049 297 K CA 1.244 57.513 56.287 -0.030 0.000 0.931 297 K CB -0.038 32.447 32.500 -0.025 0.000 0.714 297 K HN 0.207 nan 8.250 nan 0.000 0.440 298 I N 0.184 120.746 120.570 -0.012 0.000 2.208 298 I HA -0.293 3.877 4.170 -0.000 0.000 0.245 298 I C 1.687 177.659 176.117 -0.243 0.000 1.097 298 I CA 1.405 62.622 61.300 -0.139 0.000 1.363 298 I CB -0.225 37.663 38.000 -0.186 0.000 1.051 298 I HN 0.216 nan 8.210 nan 0.000 0.413 299 Y N 0.228 120.577 120.300 0.082 0.000 2.457 299 Y HA -0.148 4.402 4.550 -0.000 0.000 0.292 299 Y C 2.647 178.699 175.900 0.253 0.000 1.125 299 Y CA 0.878 59.083 58.100 0.175 0.000 1.254 299 Y CB -0.246 38.404 38.460 0.316 0.000 1.012 299 Y HN 0.228 nan 8.280 nan 0.000 0.555 300 Q N 0.384 120.241 119.800 0.094 0.000 2.123 300 Q HA -0.129 4.211 4.340 -0.000 0.000 0.199 300 Q C 1.539 177.510 176.000 -0.048 0.000 0.966 300 Q CA 1.321 57.013 55.803 -0.184 0.000 0.845 300 Q CB -0.117 28.349 28.738 -0.454 0.000 0.907 300 Q HN 0.514 nan 8.270 nan 0.000 0.439 301 L N 0.253 121.442 121.223 -0.056 0.000 2.509 301 L HA 0.170 4.510 4.340 -0.000 0.000 0.222 301 L C 1.358 178.197 176.870 -0.052 0.000 1.123 301 L CA -0.314 54.492 54.840 -0.056 0.000 0.856 301 L CB 0.012 42.024 42.059 -0.078 0.000 0.985 301 L HN 0.326 nan 8.230 nan 0.000 0.456 302 M N 0.608 120.166 119.600 -0.071 0.000 2.226 302 M HA 0.009 4.489 4.480 -0.000 0.000 0.324 302 M C -0.158 176.079 176.300 -0.106 0.000 1.112 302 M CA 0.020 55.222 55.300 -0.164 0.000 1.176 302 M CB 0.776 33.162 32.600 -0.357 0.000 1.430 302 M HN -0.118 nan 8.290 nan 0.000 0.462 303 D N 1.286 121.617 120.400 -0.116 0.000 2.380 303 D HA 0.106 4.746 4.640 -0.000 0.000 0.230 303 D C -0.039 176.226 176.300 -0.057 0.000 1.154 303 D CA 0.122 54.103 54.000 -0.031 0.000 0.859 303 D CB 0.402 41.196 40.800 -0.010 0.000 1.045 303 D HN 0.521 nan 8.370 nan 0.000 0.495 304 H N 2.594 121.725 119.070 0.102 0.000 2.505 304 H HA 0.113 4.669 4.556 -0.000 0.000 0.289 304 H C 1.317 176.678 175.328 0.055 0.000 1.052 304 H CA -0.131 55.984 56.048 0.112 0.000 1.156 304 H CB 0.566 30.399 29.762 0.118 0.000 1.507 304 H HN 0.339 nan 8.280 nan 0.000 0.548 305 S N 1.246 117.021 115.700 0.125 0.000 2.374 305 S HA -0.147 4.323 4.470 -0.000 0.000 0.227 305 S C 1.713 176.343 174.600 0.050 0.000 1.037 305 S CA 1.111 59.357 58.200 0.076 0.000 1.024 305 S CB 0.002 63.231 63.200 0.048 0.000 0.861 305 S HN 0.562 nan 8.310 nan 0.000 0.456 306 N N 0.444 119.163 118.700 0.031 0.000 2.383 306 N HA 0.145 4.885 4.740 -0.000 0.000 0.192 306 N C -0.270 175.227 175.510 -0.020 0.000 1.141 306 N CA 0.418 53.467 53.050 -0.001 0.000 0.851 306 N CB 0.073 38.550 38.487 -0.017 0.000 0.976 306 N HN 0.358 nan 8.380 nan 0.000 0.465 307 M N -0.109 119.498 119.600 0.012 0.000 2.598 307 M HA 0.255 4.735 4.480 -0.000 0.000 0.317 307 M C 0.423 176.728 176.300 0.008 0.000 1.201 307 M CA -0.371 54.923 55.300 -0.011 0.000 0.971 307 M CB 1.291 33.926 32.600 0.058 0.000 1.657 307 M HN -0.217 nan 8.290 nan 0.000 0.470 308 D N -0.067 120.313 120.400 -0.032 0.000 2.407 308 D HA 0.192 4.832 4.640 -0.000 0.000 0.208 308 D C -0.137 176.163 176.300 0.001 0.000 1.083 308 D CA 0.418 54.412 54.000 -0.009 0.000 0.844 308 D CB 0.955 41.742 40.800 -0.022 0.000 0.967 308 D HN 0.544 nan 8.370 nan 0.000 0.506 309 C N -0.176 119.137 119.300 0.022 0.000 3.321 309 C HA 0.691 5.150 4.460 -0.000 0.000 0.329 309 C C -2.116 173.003 174.990 0.216 0.000 1.394 309 C CA -0.909 58.165 59.018 0.092 0.000 1.291 309 C CB 1.085 28.933 27.740 0.179 0.000 1.606 309 C HN 0.070 nan 8.230 nan 0.000 0.463 310 F N 3.562 123.487 119.950 -0.040 0.000 2.573 310 F HA 0.829 5.356 4.527 -0.001 0.000 0.316 310 F C -1.163 174.423 175.800 -0.357 0.000 1.148 310 F CA -0.861 57.051 58.000 -0.147 0.000 0.940 310 F CB 1.070 39.884 39.000 -0.310 0.000 1.214 310 F HN 0.538 nan 8.300 nan 0.000 0.448 311 I N 5.671 125.519 120.570 -1.204 0.000 2.608 311 I HA 0.463 4.633 4.170 -0.000 0.000 0.295 311 I C -1.256 173.928 176.117 -1.555 0.000 1.049 311 I CA -0.952 59.573 61.300 -1.291 0.000 1.063 311 I CB 2.027 39.335 38.000 -1.153 0.000 1.248 311 I HN 0.715 nan 8.210 nan 0.000 0.424 312 C N 6.083 124.556 119.300 -1.378 0.000 2.446 312 C HA 0.655 5.115 4.460 -0.000 0.000 0.329 312 C C -0.430 174.262 174.990 -0.496 0.000 1.166 312 C CA -0.407 58.019 59.018 -0.987 0.000 1.341 312 C CB -0.272 26.797 27.740 -1.118 0.000 1.970 312 C HN 0.903 nan 8.230 nan 0.000 0.452 313 C N 7.168 126.311 119.300 -0.260 0.000 2.322 313 C HA 0.642 5.102 4.460 -0.000 0.000 0.324 313 C C -0.262 174.733 174.990 0.008 0.000 1.284 313 C CA -0.700 58.292 59.018 -0.042 0.000 1.606 313 C CB 0.154 27.892 27.740 -0.003 0.000 2.251 313 C HN 0.735 nan 8.230 nan 0.000 0.502 314 I N 4.476 125.087 120.570 0.068 0.000 2.389 314 I HA 0.431 4.601 4.170 -0.000 0.000 0.288 314 I C -0.379 175.786 176.117 0.081 0.000 0.999 314 I CA -0.455 60.893 61.300 0.079 0.000 1.129 314 I CB 1.229 39.289 38.000 0.101 0.000 1.288 314 I HN 0.550 nan 8.210 nan 0.000 0.444 315 L N 5.647 126.916 121.223 0.077 0.000 2.345 315 L HA 0.637 4.977 4.340 -0.000 0.000 0.274 315 L C 0.112 177.040 176.870 0.097 0.000 0.999 315 L CA -0.048 54.834 54.840 0.069 0.000 0.849 315 L CB 1.522 43.617 42.059 0.059 0.000 1.220 315 L HN 0.672 nan 8.230 nan 0.000 0.422 316 S N 0.383 116.135 115.700 0.087 0.000 2.694 316 S HA 0.454 4.924 4.470 -0.000 0.000 0.273 316 S C -1.245 173.381 174.600 0.043 0.000 1.180 316 S CA -0.693 57.600 58.200 0.156 0.000 0.864 316 S CB 1.206 64.570 63.200 0.274 0.000 1.198 316 S HN 0.582 nan 8.310 nan 0.000 0.499 317 H N -0.133 119.021 119.070 0.139 0.000 2.546 317 H HA 0.670 5.226 4.556 -0.000 0.000 0.365 317 H C 0.599 176.056 175.328 0.215 0.000 1.220 317 H CA 0.757 56.825 56.048 0.034 0.000 1.386 317 H CB 1.115 30.739 29.762 -0.231 0.000 1.510 317 H HN 0.903 nan 8.280 nan 0.000 0.591 318 G N -0.020 108.989 108.800 0.348 0.000 2.606 318 G HA2 0.325 4.285 3.960 -0.000 0.000 0.300 318 G HA3 0.325 4.285 3.960 -0.000 0.000 0.300 318 G C -1.417 173.515 174.900 0.053 0.000 1.360 318 G CA -0.325 44.836 45.100 0.101 0.000 0.783 318 G HN 0.542 nan 8.290 nan 0.000 0.484 319 D N -1.032 119.297 120.400 -0.118 0.000 2.825 319 D HA 0.307 4.947 4.640 -0.000 0.000 0.327 319 D C -0.584 175.672 176.300 -0.072 0.000 1.277 319 D CA -0.634 53.328 54.000 -0.063 0.000 0.950 319 D CB 1.448 42.199 40.800 -0.081 0.000 1.438 319 D HN 0.336 nan 8.370 nan 0.000 0.526 320 K N 0.508 120.880 120.400 -0.047 0.000 2.405 320 K HA 0.316 4.636 4.320 -0.000 0.000 0.273 320 K C 0.883 177.456 176.600 -0.044 0.000 1.116 320 K CA 1.121 57.386 56.287 -0.036 0.000 1.155 320 K CB -0.401 32.083 32.500 -0.026 0.000 0.858 320 K HN 0.637 nan 8.250 nan 0.000 0.477 321 G N 2.482 111.263 108.800 -0.031 0.000 2.166 321 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.260 321 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.260 321 G C 0.070 174.950 174.900 -0.033 0.000 0.986 321 G CA 0.976 46.063 45.100 -0.022 0.000 0.683 321 G HN 0.690 nan 8.290 nan 0.000 0.527 322 I N -2.435 118.090 120.570 -0.076 0.000 3.191 322 I HA 0.909 5.079 4.170 -0.000 0.000 0.313 322 I C -0.416 175.612 176.117 -0.150 0.000 1.193 322 I CA -2.506 58.726 61.300 -0.113 0.000 0.968 322 I CB 1.724 39.611 38.000 -0.189 0.000 1.262 322 I HN 0.424 nan 8.210 nan 0.000 0.456 323 I N -0.208 120.278 120.570 -0.139 0.000 2.689 323 I HA 0.650 4.820 4.170 -0.000 0.000 0.299 323 I C -1.562 174.497 176.117 -0.097 0.000 1.059 323 I CA -0.692 60.562 61.300 -0.076 0.000 1.055 323 I CB 1.743 39.761 38.000 0.030 0.000 1.243 323 I HN 0.532 nan 8.210 nan 0.000 0.425 324 Y N 2.518 122.902 120.300 0.139 0.000 2.334 324 Y HA 0.736 5.286 4.550 0.000 0.000 0.328 324 Y C 1.040 177.055 175.900 0.192 0.000 1.130 324 Y CA -0.089 58.117 58.100 0.177 0.000 1.163 324 Y CB 1.758 40.376 38.460 0.262 0.000 1.207 324 Y HN 0.883 nan 8.280 nan 0.000 0.471 325 G N -0.185 108.785 108.800 0.283 0.000 2.528 325 G HA2 0.294 4.254 3.960 -0.000 0.000 0.289 325 G HA3 0.294 4.254 3.960 -0.000 0.000 0.289 325 G C 0.768 175.682 174.900 0.024 0.000 1.192 325 G CA -0.177 44.978 45.100 0.091 0.000 0.921 325 G HN 0.723 nan 8.290 nan 0.000 0.512 326 T N -1.784 112.616 114.554 -0.256 0.000 2.929 326 T HA -0.160 4.189 4.350 -0.000 0.000 0.271 326 T C 1.407 175.958 174.700 -0.248 0.000 1.085 326 T CA 1.721 63.449 62.100 -0.621 0.000 1.125 326 T CB -0.138 68.414 68.868 -0.526 0.000 0.874 326 T HN 0.564 nan 8.240 nan 0.000 0.494 327 D N 0.841 121.193 120.400 -0.080 0.000 2.340 327 D HA 0.194 4.834 4.640 -0.000 0.000 0.220 327 D C 1.692 178.020 176.300 0.046 0.000 1.039 327 D CA 0.617 54.610 54.000 -0.011 0.000 0.866 327 D CB -0.693 40.105 40.800 -0.004 0.000 0.913 327 D HN 0.600 nan 8.370 nan 0.000 0.523 328 G N -0.152 108.712 108.800 0.107 0.000 2.176 328 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.253 328 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.253 328 G C 0.241 175.284 174.900 0.238 0.000 0.979 328 G CA -0.113 45.047 45.100 0.100 0.000 0.641 328 G HN 0.345 nan 8.290 nan 0.000 0.530 329 Q N 0.908 120.831 119.800 0.204 0.000 2.368 329 Q HA 0.448 4.788 4.340 -0.000 0.000 0.237 329 Q C 0.523 176.659 176.000 0.228 0.000 0.987 329 Q CA 0.203 56.117 55.803 0.184 0.000 0.896 329 Q CB 0.651 29.449 28.738 0.100 0.000 1.241 329 Q HN 0.721 nan 8.270 nan 0.000 0.485 330 E N 0.089 120.367 120.200 0.130 0.000 2.214 330 E HA 0.645 4.995 4.350 -0.000 0.000 0.274 330 E C -1.075 175.531 176.600 0.010 0.000 0.977 330 E CA -0.782 55.616 56.400 -0.002 0.000 0.827 330 E CB 1.509 31.170 29.700 -0.064 0.000 1.130 330 E HN 0.525 nan 8.360 nan 0.000 0.394 331 A N 3.736 126.537 122.820 -0.032 0.000 2.340 331 A HA 0.479 4.799 4.320 -0.000 0.000 0.297 331 A C -2.584 175.029 177.584 0.049 0.000 1.195 331 A CA -1.737 50.318 52.037 0.030 0.000 0.769 331 A CB 0.760 19.699 19.000 -0.101 0.000 1.163 331 A HN 0.315 nan 8.150 nan 0.000 0.472 332 P HA 0.057 nan 4.420 nan 0.000 0.268 332 P C 1.104 178.459 177.300 0.092 0.000 1.204 332 P CA -0.307 62.842 63.100 0.082 0.000 0.768 332 P CB 0.530 32.299 31.700 0.114 0.000 0.842 333 I N 2.128 122.734 120.570 0.060 0.000 2.208 333 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 333 I C 1.993 178.128 176.117 0.029 0.000 1.097 333 I CA 2.046 63.368 61.300 0.037 0.000 1.363 333 I CB -1.482 36.531 38.000 0.022 0.000 1.051 333 I HN 0.461 nan 8.210 nan 0.000 0.413 334 Y N 2.359 122.635 120.300 -0.041 0.000 2.256 334 Y HA -0.217 4.332 4.550 -0.001 0.000 0.288 334 Y C 2.472 178.349 175.900 -0.038 0.000 1.155 334 Y CA 1.600 59.666 58.100 -0.056 0.000 1.203 334 Y CB -0.116 38.318 38.460 -0.043 0.000 0.980 334 Y HN 0.153 nan 8.280 nan 0.000 0.530 335 E N 0.176 120.367 120.200 -0.015 0.000 2.268 335 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 335 E C 2.174 178.756 176.600 -0.031 0.000 0.995 335 E CA 1.080 57.444 56.400 -0.059 0.000 0.836 335 E CB -0.178 29.584 29.700 0.102 0.000 0.763 335 E HN 0.561 nan 8.360 nan 0.000 0.491 336 L N 0.260 121.495 121.223 0.020 0.000 2.084 336 L HA -0.083 4.257 4.340 -0.000 0.000 0.202 336 L C 2.716 179.572 176.870 -0.022 0.000 1.074 336 L CA 1.607 56.508 54.840 0.102 0.000 0.757 336 L CB -0.876 41.257 42.059 0.124 0.000 0.918 336 L HN 0.142 nan 8.230 nan 0.000 0.444 337 T N -2.841 111.498 114.554 -0.359 0.000 2.821 337 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 337 T C 1.998 176.523 174.700 -0.291 0.000 1.046 337 T CA 1.196 62.910 62.100 -0.644 0.000 1.139 337 T CB -0.577 67.835 68.868 -0.760 0.000 0.871 337 T HN 0.382 nan 8.240 nan 0.000 0.454 338 S N 1.341 116.775 115.700 -0.444 0.000 2.500 338 S HA -0.108 4.362 4.470 -0.000 0.000 0.239 338 S C 1.942 176.380 174.600 -0.269 0.000 0.989 338 S CA 0.349 58.276 58.200 -0.454 0.000 0.951 338 S CB -0.581 62.091 63.200 -0.881 0.000 0.759 338 S HN 0.409 nan 8.310 nan 0.000 0.523 339 Q N 0.102 119.763 119.800 -0.231 0.000 2.436 339 Q HA 0.168 4.508 4.340 -0.000 0.000 0.209 339 Q C 0.210 175.824 176.000 -0.643 0.000 0.965 339 Q CA 0.730 56.288 55.803 -0.410 0.000 0.910 339 Q CB -0.439 28.017 28.738 -0.470 0.000 0.980 339 Q HN 0.789 nan 8.270 nan 0.000 0.491 340 F N 0.437 120.370 119.950 -0.028 0.000 2.735 340 F HA 0.125 4.651 4.527 -0.000 0.000 0.304 340 F C 0.957 176.738 175.800 -0.032 0.000 1.119 340 F CA -0.607 57.379 58.000 -0.023 0.000 1.280 340 F CB 0.099 39.152 39.000 0.087 0.000 0.994 340 F HN -0.199 nan 8.300 nan 0.000 0.520 341 T N -2.457 112.116 114.554 0.032 0.000 2.734 341 T HA 0.217 4.567 4.350 -0.000 0.000 0.314 341 T C 1.748 176.459 174.700 0.019 0.000 1.057 341 T CA 0.047 62.162 62.100 0.025 0.000 1.047 341 T CB 1.140 69.999 68.868 -0.014 0.000 0.991 341 T HN 0.285 nan 8.240 nan 0.000 0.540 342 G N 0.083 108.899 108.800 0.026 0.000 2.442 342 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.219 342 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.219 342 G C 1.407 176.311 174.900 0.006 0.000 1.141 342 G CA 0.776 45.890 45.100 0.023 0.000 0.763 342 G HN 0.708 nan 8.290 nan 0.000 0.554 343 L N -0.423 120.798 121.223 -0.004 0.000 2.109 343 L HA 0.040 4.379 4.340 -0.000 0.000 0.207 343 L C 2.887 179.738 176.870 -0.033 0.000 1.086 343 L CA 1.057 55.889 54.840 -0.014 0.000 0.760 343 L CB -0.215 41.836 42.059 -0.014 0.000 0.910 343 L HN 0.159 nan 8.230 nan 0.000 0.437 344 K N -1.147 119.220 120.400 -0.055 0.000 2.228 344 K HA -0.027 4.293 4.320 -0.000 0.000 0.202 344 K C 0.617 177.160 176.600 -0.096 0.000 1.051 344 K CA 0.506 56.736 56.287 -0.095 0.000 0.960 344 K CB 0.175 32.585 32.500 -0.150 0.000 0.743 344 K HN 0.224 nan 8.250 nan 0.000 0.458 345 C N 1.712 120.976 119.300 -0.059 0.000 3.445 345 C HA 0.351 4.811 4.460 -0.000 0.000 0.213 345 C C -2.107 172.889 174.990 0.011 0.000 1.319 345 C CA -2.074 56.929 59.018 -0.025 0.000 1.402 345 C CB 0.132 27.858 27.740 -0.024 0.000 1.819 345 C HN 0.164 nan 8.230 nan 0.000 0.491 346 P HA -0.158 nan 4.420 nan 0.000 0.216 346 P C 1.681 179.007 177.300 0.043 0.000 1.150 346 P CA 1.975 65.091 63.100 0.025 0.000 0.843 346 P CB 0.108 31.819 31.700 0.019 0.000 0.787 347 S N -1.762 113.980 115.700 0.069 0.000 2.547 347 S HA -0.030 4.440 4.470 -0.000 0.000 0.235 347 S C 1.478 176.133 174.600 0.091 0.000 0.980 347 S CA 0.769 59.028 58.200 0.099 0.000 0.941 347 S CB -1.093 62.201 63.200 0.157 0.000 0.763 347 S HN 0.137 nan 8.310 nan 0.000 0.532 348 L N 0.659 121.904 121.223 0.038 0.000 2.766 348 L HA 0.438 4.778 4.340 -0.000 0.000 0.242 348 L C 1.027 177.910 176.870 0.020 0.000 1.136 348 L CA -0.262 54.575 54.840 -0.005 0.000 0.933 348 L CB -0.053 41.938 42.059 -0.113 0.000 1.241 348 L HN 0.309 nan 8.230 nan 0.000 0.522 349 A N 0.170 123.011 122.820 0.035 0.000 2.546 349 A HA 0.371 4.691 4.320 -0.000 0.000 0.243 349 A C 1.469 179.088 177.584 0.058 0.000 1.063 349 A CA 0.919 52.982 52.037 0.044 0.000 0.757 349 A CB -0.247 18.778 19.000 0.040 0.000 0.991 349 A HN 0.617 nan 8.150 nan 0.000 0.503 350 G N 1.889 110.733 108.800 0.075 0.000 2.179 350 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.260 350 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.260 350 G C 0.227 175.206 174.900 0.132 0.000 0.977 350 G CA 0.889 46.059 45.100 0.116 0.000 0.641 350 G HN 0.875 nan 8.290 nan 0.000 0.533 351 K N 1.521 121.947 120.400 0.043 0.000 2.156 351 K HA 0.519 4.839 4.320 -0.000 0.000 0.254 351 K C -2.465 174.022 176.600 -0.188 0.000 0.950 351 K CA -2.031 54.226 56.287 -0.050 0.000 0.849 351 K CB 2.177 34.671 32.500 -0.010 0.000 1.100 351 K HN 0.028 nan 8.250 nan 0.000 0.434 352 P HA 0.031 nan 4.420 nan 0.000 0.267 352 P C -1.261 175.939 177.300 -0.166 0.000 1.205 352 P CA -0.005 62.826 63.100 -0.449 0.000 0.765 352 P CB 0.523 31.826 31.700 -0.663 0.000 0.828 353 K N 2.292 122.643 120.400 -0.082 0.000 2.425 353 K HA 0.442 4.761 4.320 -0.000 0.000 0.259 353 K C -0.829 175.744 176.600 -0.045 0.000 0.978 353 K CA -0.818 55.476 56.287 0.012 0.000 0.883 353 K CB 1.717 34.339 32.500 0.203 0.000 1.110 353 K HN 0.194 nan 8.250 nan 0.000 0.436 354 V N 4.394 124.115 119.914 -0.321 0.000 2.417 354 V HA 0.472 4.592 4.120 -0.000 0.000 0.291 354 V C -0.826 174.806 176.094 -0.770 0.000 1.024 354 V CA -0.766 61.254 62.300 -0.467 0.000 0.861 354 V CB 0.565 32.042 31.823 -0.576 0.000 0.985 354 V HN 0.519 nan 8.190 nan 0.000 0.436 355 F N 4.457 124.039 119.950 -0.613 0.000 2.493 355 F HA 0.688 5.215 4.527 -0.001 0.000 0.329 355 F C -0.485 174.977 175.800 -0.563 0.000 1.126 355 F CA -0.805 56.896 58.000 -0.498 0.000 0.937 355 F CB 1.703 40.557 39.000 -0.243 0.000 1.146 355 F HN 0.280 nan 8.300 nan 0.000 0.442 356 F N 4.606 124.557 119.950 0.001 0.000 2.449 356 F HA 0.520 5.046 4.527 -0.000 0.000 0.342 356 F C -0.395 175.424 175.800 0.033 0.000 1.127 356 F CA -1.094 56.911 58.000 0.009 0.000 0.975 356 F CB 1.239 40.221 39.000 -0.031 0.000 1.146 356 F HN 0.103 nan 8.300 nan 0.000 0.444 357 I N 3.597 124.299 120.570 0.219 0.000 2.354 357 I HA 0.231 4.401 4.170 -0.000 0.000 0.286 357 I C -0.419 175.766 176.117 0.114 0.000 1.007 357 I CA -0.785 60.601 61.300 0.143 0.000 1.167 357 I CB 1.337 39.402 38.000 0.107 0.000 1.320 357 I HN 0.479 nan 8.210 nan 0.000 0.458 358 Q N 6.156 126.011 119.800 0.091 0.000 2.430 358 Q HA 0.762 5.102 4.340 -0.000 0.000 0.245 358 Q C -1.236 174.792 176.000 0.047 0.000 1.021 358 Q CA -0.320 55.518 55.803 0.058 0.000 0.867 358 Q CB 1.137 29.898 28.738 0.037 0.000 1.210 358 Q HN 0.788 nan 8.270 nan 0.000 0.487 359 A N 2.128 124.975 122.820 0.046 0.000 2.567 359 A HA 0.539 4.859 4.320 -0.000 0.000 0.291 359 A C -0.893 176.720 177.584 0.049 0.000 1.048 359 A CA -0.739 51.327 52.037 0.048 0.000 0.661 359 A CB 0.423 19.464 19.000 0.068 0.000 1.288 359 A HN 0.658 nan 8.150 nan 0.000 0.424 360 C N 0.429 119.768 119.300 0.064 0.000 2.656 360 C HA 0.485 4.945 4.460 -0.000 0.000 0.391 360 C C 0.885 175.893 174.990 0.030 0.000 1.300 360 C CA 0.104 59.150 59.018 0.047 0.000 2.302 360 C CB 0.524 28.296 27.740 0.054 0.000 2.655 360 C HN 0.738 nan 8.230 nan 0.000 0.656 361 Q N 0.765 120.572 119.800 0.011 0.000 2.115 361 Q HA 0.356 4.696 4.340 -0.000 0.000 0.249 361 Q C 0.275 176.268 176.000 -0.013 0.000 0.830 361 Q CA 0.219 56.021 55.803 -0.002 0.000 1.104 361 Q CB 0.957 29.697 28.738 0.003 0.000 1.207 361 Q HN 1.116 nan 8.270 nan 0.000 0.464 362 G N 1.076 109.867 108.800 -0.015 0.000 2.359 362 G HA2 0.058 4.018 3.960 -0.000 0.000 0.293 362 G HA3 0.058 4.018 3.960 -0.000 0.000 0.293 362 G C -1.152 173.711 174.900 -0.063 0.000 1.300 362 G CA -0.220 44.861 45.100 -0.032 0.000 0.888 362 G HN 0.095 nan 8.290 nan 0.000 0.541 363 D N -0.852 119.490 120.400 -0.097 0.000 2.440 363 D HA 0.119 4.759 4.640 -0.000 0.000 0.216 363 D C 0.090 176.216 176.300 -0.289 0.000 1.150 363 D CA -0.353 53.541 54.000 -0.177 0.000 0.832 363 D CB -0.098 40.614 40.800 -0.146 0.000 0.992 363 D HN 0.237 nan 8.370 nan 0.000 0.502 364 N N 0.740 119.318 118.700 -0.202 0.000 2.518 364 N HA 0.095 4.835 4.740 -0.000 0.000 0.283 364 N C -0.789 174.606 175.510 -0.192 0.000 1.119 364 N CA -0.208 52.728 53.050 -0.189 0.000 0.983 364 N CB 0.674 39.120 38.487 -0.067 0.000 1.139 364 N HN 0.063 nan 8.380 nan 0.000 0.465 365 Y N 0.745 121.048 120.300 0.005 0.000 2.336 365 Y HA 0.068 4.618 4.550 -0.000 0.000 0.335 365 Y C 0.949 176.852 175.900 0.005 0.000 1.046 365 Y CA -0.482 57.621 58.100 0.005 0.000 1.198 365 Y CB 0.537 38.999 38.460 0.003 0.000 1.182 365 Y HN 0.397 nan 8.280 nan 0.000 0.502 366 Q N 3.822 123.719 119.800 0.161 0.000 2.286 366 Q HA 0.153 4.493 4.340 -0.000 0.000 0.267 366 Q C -0.785 175.266 176.000 0.084 0.000 1.028 366 Q CA -0.066 55.792 55.803 0.092 0.000 0.901 366 Q CB 0.384 29.162 28.738 0.067 0.000 1.183 366 Q HN 0.516 nan 8.270 nan 0.000 0.392 367 K N 2.173 122.612 120.400 0.064 0.000 2.168 367 K HA 0.500 4.820 4.320 -0.000 0.000 0.258 367 K C 0.152 176.769 176.600 0.028 0.000 1.010 367 K CA -0.002 56.311 56.287 0.044 0.000 0.929 367 K CB 0.757 33.280 32.500 0.037 0.000 0.998 367 K HN 0.796 nan 8.250 nan 0.000 0.479 368 G N 0.802 109.612 108.800 0.017 0.000 2.471 368 G HA2 0.661 4.620 3.960 -0.000 0.000 0.332 368 G HA3 0.661 4.620 3.960 -0.000 0.000 0.332 368 G C -0.658 174.247 174.900 0.009 0.000 1.176 368 G CA -0.853 44.254 45.100 0.011 0.000 0.949 368 G HN 0.659 nan 8.290 nan 0.000 0.488 369 I N -1.088 119.486 120.570 0.007 0.000 2.686 369 I HA 0.585 4.755 4.170 -0.000 0.000 0.295 369 I C -2.354 173.765 176.117 0.004 0.000 1.114 369 I CA -2.335 58.968 61.300 0.006 0.000 1.038 369 I CB 2.439 40.443 38.000 0.008 0.000 1.238 369 I HN 0.314 nan 8.210 nan 0.000 0.420 370 P HA 0.430 nan 4.420 nan 0.000 0.281 370 P C -0.568 176.733 177.300 0.002 0.000 1.252 370 P CA -0.124 62.977 63.100 0.001 0.000 0.778 370 P CB 1.860 33.560 31.700 0.000 0.000 0.895 371 V N -2.251 117.664 119.914 0.001 0.000 3.156 371 V HA 1.025 5.145 4.120 -0.000 0.000 0.310 371 V C -0.489 175.605 176.094 0.001 0.000 1.234 371 V CA -0.393 61.908 62.300 0.002 0.000 1.065 371 V CB 1.028 32.853 31.823 0.003 0.000 1.088 371 V HN 0.922 nan 8.190 nan 0.000 0.451 372 E N 0.000 120.201 120.200 0.001 0.000 2.725 372 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 372 E CA 0.000 nan 56.400 nan 0.000 0.976 372 E CB 0.000 nan 29.700 nan 0.000 0.812 372 E HN 0.000 nan 8.360 nan 0.000 0.440