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 3l26_1_B DATA FIRST_RESID 218 DATA SEQUENCE DISAKDLRNI MYDHLPGFGT AFHQLVQVIC KLGKDSNSLD IIHAEFQASL DATA SEQUENCE AEGDSPQCAL IQITKRVPIF QDAAPPVIHI RSRGDIPRAC QKSLRPVPPS DATA SEQUENCE PKIDRGWVCV FQLQDGKTLG LKI 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 218 D HA 0.000 nan 4.640 nan 0.000 0.175 218 D C 0.000 176.316 176.300 0.026 0.000 2.045 218 D CA 0.000 54.023 54.000 0.039 0.000 0.868 218 D CB 0.000 40.814 40.800 0.023 0.000 0.688 219 I N 2.910 123.488 120.570 0.013 0.000 2.493 219 I HA 0.562 4.736 4.170 0.006 0.000 0.298 219 I C 0.140 176.232 176.117 -0.041 0.000 0.998 219 I CA -0.369 60.908 61.300 -0.038 0.000 1.137 219 I CB 1.543 39.463 38.000 -0.134 0.000 1.310 219 I HN 0.560 nan 8.210 nan 0.000 0.445 220 S N 5.418 121.089 115.700 -0.048 0.000 2.614 220 S HA 0.382 4.856 4.470 0.006 0.000 0.265 220 S C 1.190 175.753 174.600 -0.061 0.000 1.303 220 S CA -0.052 58.122 58.200 -0.043 0.000 1.000 220 S CB 1.562 64.740 63.200 -0.037 0.000 0.935 220 S HN 0.824 nan 8.310 nan 0.000 0.551 221 A N 1.776 124.566 122.820 -0.050 0.000 1.883 221 A HA -0.123 4.201 4.320 0.006 0.000 0.217 221 A C 2.197 179.729 177.584 -0.087 0.000 1.186 221 A CA 1.668 53.670 52.037 -0.058 0.000 0.624 221 A CB -0.901 18.076 19.000 -0.039 0.000 0.822 221 A HN 0.902 nan 8.150 nan 0.000 0.444 222 K N -0.712 119.640 120.400 -0.080 0.000 2.097 222 K HA -0.147 4.176 4.320 0.006 0.000 0.206 222 K C 1.500 178.033 176.600 -0.112 0.000 1.049 222 K CA 1.441 57.670 56.287 -0.097 0.000 0.933 222 K CB -0.231 32.229 32.500 -0.067 0.000 0.717 222 K HN 0.415 nan 8.250 nan 0.000 0.442 223 D N 0.893 121.234 120.400 -0.098 0.000 2.117 223 D HA -0.130 4.514 4.640 0.006 0.000 0.198 223 D C 1.820 178.032 176.300 -0.146 0.000 0.982 223 D CA 0.661 54.599 54.000 -0.103 0.000 0.828 223 D CB -0.138 40.607 40.800 -0.090 0.000 0.967 223 D HN -0.002 nan 8.370 nan 0.000 0.464 224 L N 1.240 122.357 121.223 -0.176 0.000 2.017 224 L HA -0.099 4.244 4.340 0.006 0.000 0.208 224 L C 2.284 179.027 176.870 -0.212 0.000 1.073 224 L CA 1.586 56.291 54.840 -0.224 0.000 0.745 224 L CB -0.475 41.467 42.059 -0.194 0.000 0.894 224 L HN -0.118 nan 8.230 nan 0.000 0.432 225 R N -0.517 119.856 120.500 -0.210 0.000 2.096 225 R HA -0.226 4.118 4.340 0.006 0.000 0.240 225 R C 1.968 178.078 176.300 -0.317 0.000 1.139 225 R CA 2.038 57.957 56.100 -0.302 0.000 0.952 225 R CB -0.357 29.716 30.300 -0.378 0.000 0.854 225 R HN 0.469 nan 8.270 nan 0.000 0.436 226 N N 0.640 119.210 118.700 -0.217 0.000 2.166 226 N HA -0.126 4.618 4.740 0.006 0.000 0.186 226 N C 1.871 177.398 175.510 0.029 0.000 1.019 226 N CA 1.303 54.298 53.050 -0.091 0.000 0.856 226 N CB -0.231 38.221 38.487 -0.059 0.000 0.993 226 N HN 0.319 nan 8.380 nan 0.000 0.426 227 I N 0.628 121.201 120.570 0.005 0.000 2.226 227 I HA -0.238 3.935 4.170 0.006 0.000 0.245 227 I C 2.108 178.360 176.117 0.225 0.000 1.100 227 I CA 1.044 62.414 61.300 0.116 0.000 1.374 227 I CB -0.100 37.941 38.000 0.069 0.000 1.057 227 I HN 0.100 nan 8.210 nan 0.000 0.413 228 M N -1.062 118.545 119.600 0.011 0.000 2.132 228 M HA -0.209 4.275 4.480 0.006 0.000 0.263 228 M C 2.349 178.793 176.300 0.239 0.000 1.065 228 M CA 1.749 57.017 55.300 -0.054 0.000 1.122 228 M CB -0.464 31.939 32.600 -0.328 0.000 1.365 228 M HN 0.122 nan 8.290 nan 0.000 0.411 229 Y N 0.677 120.996 120.300 0.031 0.000 2.207 229 Y HA -0.253 4.301 4.550 0.006 0.000 0.287 229 Y C 2.069 178.046 175.900 0.129 0.000 1.156 229 Y CA 1.405 59.564 58.100 0.100 0.000 1.182 229 Y CB -0.989 37.564 38.460 0.156 0.000 0.979 229 Y HN 0.299 nan 8.280 nan 0.000 0.521 230 D N -1.767 118.801 120.400 0.279 0.000 2.218 230 D HA -0.149 4.495 4.640 0.006 0.000 0.204 230 D C 1.906 178.235 176.300 0.048 0.000 0.976 230 D CA 1.133 55.218 54.000 0.142 0.000 0.853 230 D CB -0.008 40.850 40.800 0.097 0.000 0.939 230 D HN 0.390 nan 8.370 nan 0.000 0.481 231 H N -1.063 118.106 119.070 0.166 0.000 2.547 231 H HA 0.169 4.729 4.556 0.006 0.000 0.272 231 H C 0.407 175.781 175.328 0.078 0.000 0.971 231 H CA 0.105 56.241 56.048 0.146 0.000 1.245 231 H CB 0.586 30.508 29.762 0.266 0.000 1.440 231 H HN 0.142 nan 8.280 nan 0.000 0.540 232 L N 3.611 124.923 121.223 0.148 0.000 2.371 232 L HA 0.179 4.522 4.340 0.006 0.000 0.272 232 L C -1.762 175.137 176.870 0.048 0.000 1.124 232 L CA -1.828 53.014 54.840 0.003 0.000 0.816 232 L CB 0.706 42.604 42.059 -0.267 0.000 1.129 232 L HN 0.004 nan 8.230 nan 0.000 0.448 233 P HA 0.309 nan 4.420 nan 0.000 0.278 233 P C 0.154 177.559 177.300 0.174 0.000 1.238 233 P CA 0.209 63.358 63.100 0.082 0.000 0.794 233 P CB 1.344 33.069 31.700 0.043 0.000 0.955 234 G N 1.432 110.331 108.800 0.165 0.000 2.642 234 G HA2 -0.116 3.847 3.960 0.006 0.000 0.231 234 G HA3 -0.116 3.847 3.960 0.006 0.000 0.231 234 G C -1.472 173.538 174.900 0.183 0.000 1.338 234 G CA -0.160 45.046 45.100 0.177 0.000 0.883 234 G HN 0.699 nan 8.290 nan 0.000 0.570 235 F N 0.368 120.238 119.950 -0.132 0.000 2.588 235 F HA 0.578 5.109 4.527 0.007 0.000 0.318 235 F C 0.695 176.279 175.800 -0.360 0.000 1.155 235 F CA 0.881 58.644 58.000 -0.395 0.000 0.967 235 F CB 1.470 40.346 39.000 -0.206 0.000 1.236 235 F HN 2.398 nan 8.300 nan 0.000 0.455 236 G N 3.455 111.422 108.800 -1.388 0.000 2.273 236 G HA2 -0.209 3.754 3.960 0.006 0.000 0.280 236 G HA3 -0.209 3.754 3.960 0.006 0.000 0.280 236 G C 0.103 174.791 174.900 -0.352 0.000 1.047 236 G CA 0.492 45.027 45.100 -0.942 0.000 0.869 236 G HN 1.276 nan 8.290 nan 0.000 0.502 237 T N -3.685 110.817 114.554 -0.086 0.000 2.816 237 T HA 0.717 5.070 4.350 0.006 0.000 0.282 237 T C 1.826 176.571 174.700 0.075 0.000 0.993 237 T CA 0.424 62.588 62.100 0.107 0.000 0.994 237 T CB 1.592 70.634 68.868 0.291 0.000 1.025 237 T HN 1.390 nan 8.240 nan 0.000 0.529 238 A N 0.170 122.982 122.820 -0.014 0.000 2.019 238 A HA 0.101 4.424 4.320 0.006 0.000 0.219 238 A C 1.825 179.258 177.584 -0.252 0.000 1.164 238 A CA 1.030 52.967 52.037 -0.168 0.000 0.644 238 A CB -1.119 17.691 19.000 -0.317 0.000 0.805 238 A HN 0.791 nan 8.150 nan 0.000 0.449 239 F N -0.866 119.075 119.950 -0.015 0.000 2.367 239 F HA 0.014 4.542 4.527 0.001 0.000 0.298 239 F C 2.222 177.957 175.800 -0.109 0.000 1.094 239 F CA 1.385 59.342 58.000 -0.072 0.000 1.409 239 F CB -0.572 38.363 39.000 -0.109 0.000 1.064 239 F HN 0.313 nan 8.300 nan 0.000 0.528 240 H N -1.196 117.906 119.070 0.053 0.000 2.389 240 H HA -0.158 4.402 4.556 0.006 0.000 0.299 240 H C 2.090 177.479 175.328 0.102 0.000 1.081 240 H CA 1.543 57.561 56.048 -0.050 0.000 1.345 240 H CB -0.150 29.390 29.762 -0.369 0.000 1.393 240 H HN 0.121 nan 8.280 nan 0.000 0.520 241 Q N 0.389 120.279 119.800 0.149 0.000 2.079 241 Q HA -0.085 4.259 4.340 0.006 0.000 0.200 241 Q C 2.133 178.174 176.000 0.069 0.000 0.974 241 Q CA 0.812 56.680 55.803 0.109 0.000 0.840 241 Q CB -0.313 28.471 28.738 0.078 0.000 0.898 241 Q HN 0.388 nan 8.270 nan 0.000 0.430 242 L N -0.548 120.686 121.223 0.020 0.000 2.042 242 L HA -0.144 4.199 4.340 0.006 0.000 0.210 242 L C 2.053 178.946 176.870 0.038 0.000 1.076 242 L CA 1.480 56.318 54.840 -0.003 0.000 0.749 242 L CB -0.776 41.259 42.059 -0.040 0.000 0.893 242 L HN 0.141 nan 8.230 nan 0.000 0.432 243 V N -0.470 119.502 119.914 0.097 0.000 2.324 243 V HA -0.399 3.725 4.120 0.006 0.000 0.250 243 V C 2.564 178.700 176.094 0.069 0.000 1.060 243 V CA 2.270 64.625 62.300 0.092 0.000 1.042 243 V CB -0.687 31.278 31.823 0.237 0.000 0.650 243 V HN 0.588 nan 8.190 nan 0.000 0.450 244 Q N -0.865 119.001 119.800 0.109 0.000 2.079 244 Q HA -0.135 4.208 4.340 0.006 0.000 0.200 244 Q C 2.333 178.371 176.000 0.063 0.000 0.974 244 Q CA 1.704 57.550 55.803 0.071 0.000 0.840 244 Q CB -0.299 28.498 28.738 0.100 0.000 0.898 244 Q HN 0.553 nan 8.270 nan 0.000 0.430 245 V N 1.181 121.137 119.914 0.070 0.000 2.255 245 V HA -0.293 3.830 4.120 0.006 0.000 0.247 245 V C 2.170 178.370 176.094 0.177 0.000 1.051 245 V CA 1.745 64.101 62.300 0.093 0.000 1.018 245 V CB -0.537 31.328 31.823 0.070 0.000 0.641 245 V HN 0.362 nan 8.190 nan 0.000 0.445 246 I N -0.482 120.183 120.570 0.158 0.000 2.151 246 I HA -0.327 3.847 4.170 0.006 0.000 0.243 246 I C 2.544 178.814 176.117 0.255 0.000 1.080 246 I CA 1.842 63.305 61.300 0.271 0.000 1.339 246 I CB -0.482 37.519 38.000 0.001 0.000 1.039 246 I HN 0.375 nan 8.210 nan 0.000 0.409 247 C N 0.298 119.659 119.300 0.102 0.000 2.432 247 C HA -0.122 4.342 4.460 0.006 0.000 0.280 247 C C 2.788 177.803 174.990 0.042 0.000 1.353 247 C CA 0.836 59.882 59.018 0.046 0.000 1.766 247 C CB -0.807 26.921 27.740 -0.020 0.000 1.924 247 C HN 0.445 nan 8.230 nan 0.000 0.509 248 K N 1.094 121.526 120.400 0.053 0.000 2.044 248 K HA 0.027 4.351 4.320 0.006 0.000 0.204 248 K C 1.767 178.376 176.600 0.015 0.000 1.049 248 K CA 1.460 57.764 56.287 0.029 0.000 0.945 248 K CB -0.601 31.918 32.500 0.032 0.000 0.724 248 K HN 0.368 nan 8.250 nan 0.000 0.440 249 L N 0.232 121.472 121.223 0.028 0.000 2.046 249 L HA -0.033 4.311 4.340 0.006 0.000 0.208 249 L C 2.443 179.240 176.870 -0.122 0.000 1.077 249 L CA 1.557 56.351 54.840 -0.077 0.000 0.747 249 L CB -0.783 41.177 42.059 -0.165 0.000 0.896 249 L HN 0.515 nan 8.230 nan 0.000 0.432 250 G N -0.594 108.189 108.800 -0.029 0.000 2.442 250 G HA2 -0.301 3.662 3.960 0.006 0.000 0.219 250 G HA3 -0.301 3.662 3.960 0.006 0.000 0.219 250 G C 1.686 176.576 174.900 -0.016 0.000 1.141 250 G CA 0.754 45.850 45.100 -0.008 0.000 0.763 250 G HN 0.263 nan 8.290 nan 0.000 0.554 251 K N 0.194 120.588 120.400 -0.009 0.000 2.103 251 K HA -0.080 4.243 4.320 0.006 0.000 0.204 251 K C 1.542 178.128 176.600 -0.024 0.000 1.052 251 K CA 1.333 57.611 56.287 -0.013 0.000 0.945 251 K CB -0.035 32.459 32.500 -0.010 0.000 0.722 251 K HN 0.108 nan 8.250 nan 0.000 0.443 252 D N -0.183 120.196 120.400 -0.035 0.000 2.323 252 D HA -0.053 4.590 4.640 0.006 0.000 0.209 252 D C 1.289 177.559 176.300 -0.051 0.000 0.973 252 D CA 0.853 54.829 54.000 -0.040 0.000 0.874 252 D CB 0.428 41.202 40.800 -0.043 0.000 0.930 252 D HN 0.253 nan 8.370 nan 0.000 0.521 253 S N -0.797 114.864 115.700 -0.065 0.000 2.578 253 S HA 0.080 4.553 4.470 0.006 0.000 0.231 253 S C 0.137 174.710 174.600 -0.045 0.000 0.994 253 S CA -0.590 57.569 58.200 -0.069 0.000 0.956 253 S CB -0.427 62.705 63.200 -0.113 0.000 0.870 253 S HN 0.053 nan 8.310 nan 0.000 0.494 254 N N 1.427 120.108 118.700 -0.031 0.000 2.669 254 N HA -0.143 4.600 4.740 0.006 0.000 0.266 254 N C -0.077 175.428 175.510 -0.007 0.000 1.024 254 N CA 0.754 53.796 53.050 -0.014 0.000 0.766 254 N CB -1.231 37.250 38.487 -0.010 0.000 0.898 254 N HN 0.399 nan 8.380 nan 0.000 0.548 255 S N -0.581 115.117 115.700 -0.004 0.000 2.701 255 S HA 0.229 4.703 4.470 0.006 0.000 0.242 255 S C 1.543 176.177 174.600 0.056 0.000 1.025 255 S CA -0.521 57.690 58.200 0.018 0.000 1.016 255 S CB 0.495 63.692 63.200 -0.005 0.000 0.977 255 S HN 0.325 nan 8.310 nan 0.000 0.546 256 L N 1.544 122.794 121.223 0.045 0.000 2.043 256 L HA -0.196 4.147 4.340 0.006 0.000 0.212 256 L C 1.961 178.886 176.870 0.092 0.000 1.075 256 L CA 1.287 56.160 54.840 0.056 0.000 0.752 256 L CB -0.452 41.620 42.059 0.021 0.000 0.891 256 L HN 0.218 nan 8.230 nan 0.000 0.432 257 D N 0.065 120.518 120.400 0.088 0.000 2.117 257 D HA -0.135 4.508 4.640 0.006 0.000 0.198 257 D C 2.158 178.532 176.300 0.122 0.000 0.982 257 D CA 1.589 55.662 54.000 0.121 0.000 0.828 257 D CB -0.097 40.754 40.800 0.084 0.000 0.967 257 D HN 0.514 nan 8.370 nan 0.000 0.464 258 I N -1.689 118.936 120.570 0.092 0.000 2.676 258 I HA -0.063 4.110 4.170 0.006 0.000 0.259 258 I C 2.106 178.292 176.117 0.114 0.000 1.194 258 I CA 0.717 62.067 61.300 0.083 0.000 1.473 258 I CB -0.285 37.754 38.000 0.064 0.000 1.096 258 I HN -0.145 nan 8.210 nan 0.000 0.443 259 I N 1.288 121.945 120.570 0.146 0.000 2.286 259 I HA -0.269 3.905 4.170 0.006 0.000 0.245 259 I C 2.830 179.070 176.117 0.206 0.000 1.104 259 I CA 1.570 62.975 61.300 0.175 0.000 1.397 259 I CB -0.729 37.382 38.000 0.185 0.000 1.072 259 I HN 0.369 nan 8.210 nan 0.000 0.417 260 H N 1.019 120.138 119.070 0.082 0.000 2.353 260 H HA -0.178 4.381 4.556 0.005 0.000 0.300 260 H C 2.285 177.689 175.328 0.125 0.000 1.090 260 H CA 1.333 57.441 56.048 0.099 0.000 1.327 260 H CB 0.294 30.093 29.762 0.062 0.000 1.383 260 H HN 0.350 nan 8.280 nan 0.000 0.508 261 A N 0.827 123.645 122.820 -0.004 0.000 1.908 261 A HA -0.221 4.102 4.320 0.006 0.000 0.218 261 A C 2.259 179.834 177.584 -0.016 0.000 1.181 261 A CA 1.931 53.925 52.037 -0.070 0.000 0.627 261 A CB -0.470 18.516 19.000 -0.023 0.000 0.818 261 A HN 0.527 nan 8.150 nan 0.000 0.445 262 E N -0.931 119.302 120.200 0.055 0.000 2.107 262 E HA -0.129 4.225 4.350 0.006 0.000 0.191 262 E C 1.608 178.256 176.600 0.080 0.000 0.982 262 E CA 1.108 57.544 56.400 0.060 0.000 0.809 262 E CB -0.499 29.252 29.700 0.085 0.000 0.756 262 E HN 0.498 nan 8.360 nan 0.000 0.459 263 F N 1.425 121.359 119.950 -0.027 0.000 2.069 263 F HA -0.221 4.308 4.527 0.004 0.000 0.298 263 F C 2.160 177.903 175.800 -0.096 0.000 1.113 263 F CA 2.161 60.131 58.000 -0.050 0.000 1.214 263 F CB -0.483 38.518 39.000 0.001 0.000 0.978 263 F HN 0.094 nan 8.300 nan 0.000 0.474 264 Q N -0.126 119.627 119.800 -0.079 0.000 2.050 264 Q HA -0.194 4.150 4.340 0.006 0.000 0.202 264 Q C 2.465 178.348 176.000 -0.194 0.000 0.980 264 Q CA 1.625 57.310 55.803 -0.197 0.000 0.840 264 Q CB -0.640 27.998 28.738 -0.168 0.000 0.898 264 Q HN 0.530 nan 8.270 nan 0.000 0.424 265 A N 0.496 123.239 122.820 -0.128 0.000 1.940 265 A HA -0.189 4.135 4.320 0.006 0.000 0.219 265 A C 2.268 179.782 177.584 -0.118 0.000 1.176 265 A CA 1.787 53.764 52.037 -0.100 0.000 0.631 265 A CB -0.501 18.463 19.000 -0.061 0.000 0.814 265 A HN 0.243 nan 8.150 nan 0.000 0.446 266 S N -0.321 115.292 115.700 -0.145 0.000 2.383 266 S HA -0.019 4.454 4.470 0.006 0.000 0.227 266 S C 1.798 176.275 174.600 -0.205 0.000 1.026 266 S CA 1.189 59.297 58.200 -0.153 0.000 0.981 266 S CB -0.388 62.727 63.200 -0.141 0.000 0.818 266 S HN 0.517 nan 8.310 nan 0.000 0.472 267 L N 1.110 122.144 121.223 -0.315 0.000 2.046 267 L HA -0.117 4.227 4.340 0.006 0.000 0.208 267 L C 2.741 179.502 176.870 -0.182 0.000 1.077 267 L CA 1.202 55.857 54.840 -0.308 0.000 0.747 267 L CB -0.655 41.130 42.059 -0.456 0.000 0.896 267 L HN 0.319 nan 8.230 nan 0.000 0.432 268 A N 0.605 123.332 122.820 -0.155 0.000 2.019 268 A HA -0.189 4.134 4.320 0.006 0.000 0.219 268 A C 1.954 179.491 177.584 -0.079 0.000 1.164 268 A CA 1.574 53.551 52.037 -0.099 0.000 0.644 268 A CB -0.440 18.509 19.000 -0.085 0.000 0.805 268 A HN 0.653 nan 8.150 nan 0.000 0.449 269 E N -1.599 118.550 120.200 -0.085 0.000 2.444 269 E HA 0.385 4.738 4.350 0.006 0.000 0.191 269 E C 0.814 177.374 176.600 -0.066 0.000 1.041 269 E CA 0.360 56.721 56.400 -0.066 0.000 0.883 269 E CB -0.285 29.381 29.700 -0.057 0.000 1.024 269 E HN 0.712 nan 8.360 nan 0.000 0.470 270 G N 1.343 110.095 108.800 -0.080 0.000 2.144 270 G HA2 -0.186 3.777 3.960 0.006 0.000 0.218 270 G HA3 -0.186 3.777 3.960 0.006 0.000 0.218 270 G C -0.562 174.287 174.900 -0.085 0.000 0.988 270 G CA -0.109 44.947 45.100 -0.073 0.000 0.659 270 G HN 0.296 nan 8.290 nan 0.000 0.522 271 D N 1.498 121.832 120.400 -0.110 0.000 2.382 271 D HA 0.477 5.120 4.640 0.006 0.000 0.245 271 D C 1.341 177.555 176.300 -0.143 0.000 1.120 271 D CA 0.715 54.642 54.000 -0.121 0.000 0.890 271 D CB 1.322 42.042 40.800 -0.134 0.000 1.201 271 D HN 0.575 nan 8.370 nan 0.000 0.433 272 S N 2.241 117.863 115.700 -0.129 0.000 2.569 272 S HA 0.075 4.549 4.470 0.006 0.000 0.274 272 S C -1.733 172.759 174.600 -0.179 0.000 1.353 272 S CA -0.894 57.222 58.200 -0.140 0.000 1.023 272 S CB 0.856 63.968 63.200 -0.147 0.000 0.876 272 S HN 0.193 nan 8.310 nan 0.000 0.540 273 P HA -0.099 nan 4.420 nan 0.000 0.216 273 P C 1.375 178.603 177.300 -0.119 0.000 1.150 273 P CA 1.260 64.300 63.100 -0.099 0.000 0.837 273 P CB -0.037 31.695 31.700 0.053 0.000 0.786 274 Q N -1.146 118.437 119.800 -0.363 0.000 2.020 274 Q HA -0.170 4.174 4.340 0.006 0.000 0.202 274 Q C 2.419 178.181 176.000 -0.397 0.000 0.982 274 Q CA 1.696 57.004 55.803 -0.826 0.000 0.838 274 Q CB -1.561 26.327 28.738 -1.418 0.000 0.899 274 Q HN 0.244 nan 8.270 nan 0.000 0.423 275 C N 0.241 119.393 119.300 -0.247 0.000 2.425 275 C HA -0.061 4.403 4.460 0.006 0.000 0.277 275 C C 2.756 177.715 174.990 -0.053 0.000 1.280 275 C CA 0.913 59.871 59.018 -0.101 0.000 1.744 275 C CB -1.179 26.502 27.740 -0.099 0.000 1.989 275 C HN 0.601 nan 8.230 nan 0.000 0.491 276 A N 0.178 122.950 122.820 -0.080 0.000 1.933 276 A HA -0.052 4.271 4.320 0.006 0.000 0.218 276 A C 2.154 179.815 177.584 0.129 0.000 1.175 276 A CA 1.720 53.726 52.037 -0.051 0.000 0.628 276 A CB -0.616 18.203 19.000 -0.301 0.000 0.814 276 A HN 0.680 nan 8.150 nan 0.000 0.444 277 L N -0.724 120.607 121.223 0.180 0.000 2.093 277 L HA -0.137 4.206 4.340 0.006 0.000 0.208 277 L C 2.397 179.295 176.870 0.046 0.000 1.085 277 L CA 1.048 55.974 54.840 0.143 0.000 0.755 277 L CB -0.482 41.686 42.059 0.182 0.000 0.904 277 L HN 0.359 nan 8.230 nan 0.000 0.435 278 I N -0.617 120.001 120.570 0.080 0.000 2.286 278 I HA -0.264 3.910 4.170 0.006 0.000 0.248 278 I C 2.606 178.720 176.117 -0.005 0.000 1.115 278 I CA 0.922 62.247 61.300 0.043 0.000 1.392 278 I CB -0.307 37.745 38.000 0.087 0.000 1.065 278 I HN 0.347 nan 8.210 nan 0.000 0.418 279 Q N 0.452 120.255 119.800 0.004 0.000 2.170 279 Q HA -0.141 4.203 4.340 0.006 0.000 0.203 279 Q C 2.309 178.311 176.000 0.004 0.000 0.976 279 Q CA 1.513 57.318 55.803 0.002 0.000 0.858 279 Q CB -0.348 28.388 28.738 -0.003 0.000 0.907 279 Q HN 0.564 nan 8.270 nan 0.000 0.433 280 I N 1.061 121.622 120.570 -0.015 0.000 2.179 280 I HA -0.276 3.898 4.170 0.006 0.000 0.242 280 I C 2.499 178.530 176.117 -0.144 0.000 1.088 280 I CA 1.824 63.094 61.300 -0.050 0.000 1.357 280 I CB -0.477 37.465 38.000 -0.097 0.000 1.051 280 I HN 0.283 nan 8.210 nan 0.000 0.409 281 T N -1.899 112.478 114.554 -0.295 0.000 2.962 281 T HA -0.154 4.199 4.350 0.006 0.000 0.270 281 T C 1.745 176.460 174.700 0.025 0.000 1.088 281 T CA 1.109 63.052 62.100 -0.262 0.000 1.127 281 T CB -0.215 68.505 68.868 -0.247 0.000 0.883 281 T HN 0.260 nan 8.240 nan 0.000 0.493 282 K N -0.192 120.220 120.400 0.019 0.000 2.356 282 K HA 0.309 4.632 4.320 0.006 0.000 0.195 282 K C 2.332 178.972 176.600 0.066 0.000 1.037 282 K CA 0.163 56.479 56.287 0.048 0.000 1.014 282 K CB 0.344 32.860 32.500 0.027 0.000 0.815 282 K HN 0.277 nan 8.250 nan 0.000 0.507 283 R N -0.752 119.797 120.500 0.080 0.000 2.470 283 R HA 0.179 4.523 4.340 0.006 0.000 0.210 283 R C -0.321 176.045 176.300 0.110 0.000 0.873 283 R CA -0.087 56.060 56.100 0.078 0.000 1.015 283 R CB 1.045 31.378 30.300 0.055 0.000 1.348 283 R HN -0.159 nan 8.270 nan 0.000 0.650 284 V N 4.113 124.134 119.914 0.177 0.000 2.427 284 V HA 0.089 4.212 4.120 0.006 0.000 0.268 284 V C -1.624 174.589 176.094 0.199 0.000 1.046 284 V CA -1.092 61.338 62.300 0.217 0.000 0.970 284 V CB 1.308 33.329 31.823 0.330 0.000 1.001 284 V HN 0.027 nan 8.190 nan 0.000 0.476 285 P HA -0.199 nan 4.420 nan 0.000 0.217 285 P C 1.696 178.989 177.300 -0.011 0.000 1.148 285 P CA 1.023 64.148 63.100 0.042 0.000 0.834 285 P CB 0.186 31.897 31.700 0.017 0.000 0.783 286 I N -1.941 118.563 120.570 -0.110 0.000 2.567 286 I HA -0.165 4.009 4.170 0.006 0.000 0.257 286 I C 1.454 177.355 176.117 -0.359 0.000 1.184 286 I CA 1.266 62.395 61.300 -0.286 0.000 1.451 286 I CB -0.781 36.951 38.000 -0.447 0.000 1.089 286 I HN -0.191 nan 8.210 nan 0.000 0.441 287 F N -0.098 119.863 119.950 0.019 0.000 2.789 287 F HA 0.190 4.721 4.527 0.007 0.000 0.300 287 F C 1.410 177.224 175.800 0.024 0.000 1.132 287 F CA -0.009 58.005 58.000 0.022 0.000 1.404 287 F CB -0.759 38.258 39.000 0.029 0.000 1.114 287 F HN 0.036 nan 8.300 nan 0.000 0.584 288 Q N 1.585 121.469 119.800 0.140 0.000 2.244 288 Q HA -0.049 4.295 4.340 0.006 0.000 0.276 288 Q C 0.014 176.054 176.000 0.067 0.000 1.122 288 Q CA 0.399 56.259 55.803 0.095 0.000 0.920 288 Q CB -0.031 28.744 28.738 0.061 0.000 1.186 288 Q HN 0.290 nan 8.270 nan 0.000 0.393 289 D N 0.990 121.435 120.400 0.076 0.000 3.046 289 D HA -0.221 4.422 4.640 0.006 0.000 0.210 289 D C -0.543 175.786 176.300 0.048 0.000 1.124 289 D CA 1.156 55.189 54.000 0.055 0.000 0.986 289 D CB -1.292 39.528 40.800 0.033 0.000 1.118 289 D HN 0.684 nan 8.370 nan 0.000 0.416 290 A N 0.228 123.088 122.820 0.066 0.000 2.511 290 A HA 0.504 4.828 4.320 0.006 0.000 0.242 290 A C 0.936 178.557 177.584 0.061 0.000 1.069 290 A CA 0.632 52.701 52.037 0.052 0.000 0.763 290 A CB 0.515 19.555 19.000 0.068 0.000 1.001 290 A HN 0.429 nan 8.150 nan 0.000 0.498 291 A N 4.795 127.630 122.820 0.025 0.000 2.388 291 A HA 0.603 4.927 4.320 0.006 0.000 0.257 291 A C -1.986 175.612 177.584 0.024 0.000 1.095 291 A CA -1.383 50.660 52.037 0.009 0.000 0.791 291 A CB -0.280 18.707 19.000 -0.021 0.000 1.029 291 A HN 0.717 nan 8.150 nan 0.000 0.489 292 P HA 0.209 nan 4.420 nan 0.000 0.271 292 P C -2.618 174.670 177.300 -0.021 0.000 1.218 292 P CA -0.967 62.148 63.100 0.024 0.000 0.780 292 P CB -0.132 31.593 31.700 0.041 0.000 0.901 293 P HA 0.051 nan 4.420 nan 0.000 0.271 293 P C -0.393 176.850 177.300 -0.095 0.000 1.218 293 P CA 0.035 63.109 63.100 -0.043 0.000 0.780 293 P CB 0.458 32.141 31.700 -0.028 0.000 0.901 294 V N 4.560 124.425 119.914 -0.081 0.000 2.461 294 V HA 0.197 4.321 4.120 0.006 0.000 0.275 294 V C 0.724 176.741 176.094 -0.127 0.000 1.047 294 V CA -0.179 62.036 62.300 -0.142 0.000 0.955 294 V CB 0.288 32.034 31.823 -0.128 0.000 0.988 294 V HN 0.354 nan 8.190 nan 0.000 0.471 295 I N 5.045 125.502 120.570 -0.188 0.000 2.355 295 I HA 0.355 4.529 4.170 0.006 0.000 0.288 295 I C 0.127 176.216 176.117 -0.046 0.000 0.999 295 I CA -0.511 60.756 61.300 -0.055 0.000 1.163 295 I CB 0.829 38.811 38.000 -0.030 0.000 1.316 295 I HN 0.559 nan 8.210 nan 0.000 0.454 296 H N 7.340 126.460 119.070 0.083 0.000 2.767 296 H HA 0.416 4.976 4.556 0.007 0.000 0.316 296 H C -0.170 175.220 175.328 0.104 0.000 1.059 296 H CA 0.125 56.224 56.048 0.086 0.000 1.461 296 H CB 1.140 30.932 29.762 0.050 0.000 1.475 296 H HN 0.540 nan 8.280 nan 0.000 0.531 297 I N -0.295 120.377 120.570 0.169 0.000 3.002 297 I HA 0.436 4.609 4.170 0.006 0.000 0.310 297 I C 0.656 176.824 176.117 0.085 0.000 1.087 297 I CA -1.205 60.164 61.300 0.115 0.000 1.017 297 I CB 2.239 40.282 38.000 0.073 0.000 1.226 297 I HN 0.191 nan 8.210 nan 0.000 0.443 298 R N 1.370 121.900 120.500 0.050 0.000 2.128 298 R HA 0.249 4.593 4.340 0.006 0.000 0.211 298 R C 0.595 176.906 176.300 0.018 0.000 1.067 298 R CA 0.959 57.081 56.100 0.037 0.000 1.010 298 R CB -0.100 30.218 30.300 0.028 0.000 0.922 298 R HN 0.893 nan 8.270 nan 0.000 0.457 299 S N -1.340 114.359 115.700 -0.002 0.000 2.638 299 S HA 0.357 4.831 4.470 0.006 0.000 0.274 299 S C 0.560 175.129 174.600 -0.053 0.000 1.157 299 S CA -0.846 57.344 58.200 -0.018 0.000 0.826 299 S CB 2.646 65.837 63.200 -0.015 0.000 1.139 299 S HN 0.043 nan 8.310 nan 0.000 0.474 300 R N 0.328 120.794 120.500 -0.057 0.000 2.127 300 R HA -0.010 4.334 4.340 0.006 0.000 0.238 300 R C 2.047 178.272 176.300 -0.125 0.000 1.134 300 R CA 1.878 57.919 56.100 -0.098 0.000 0.975 300 R CB -1.190 29.070 30.300 -0.067 0.000 0.865 300 R HN 0.876 nan 8.270 nan 0.000 0.447 301 G N -0.107 108.643 108.800 -0.082 0.000 2.535 301 G HA2 -0.207 3.757 3.960 0.006 0.000 0.218 301 G HA3 -0.207 3.757 3.960 0.006 0.000 0.218 301 G C 0.573 175.420 174.900 -0.089 0.000 1.122 301 G CA 0.729 45.785 45.100 -0.074 0.000 0.769 301 G HN 0.340 nan 8.290 nan 0.000 0.549 302 D N 0.102 120.436 120.400 -0.110 0.000 2.347 302 D HA 0.066 4.709 4.640 0.006 0.000 0.215 302 D C 1.021 177.197 176.300 -0.206 0.000 0.976 302 D CA 0.076 54.010 54.000 -0.110 0.000 0.884 302 D CB 0.282 41.040 40.800 -0.070 0.000 0.915 302 D HN 0.303 nan 8.370 nan 0.000 0.526 303 I N 1.976 122.342 120.570 -0.341 0.000 2.371 303 I HA 0.144 4.318 4.170 0.006 0.000 0.290 303 I C -2.099 173.859 176.117 -0.264 0.000 1.028 303 I CA -2.090 58.901 61.300 -0.516 0.000 1.345 303 I CB 1.006 38.539 38.000 -0.779 0.000 1.407 303 I HN -0.350 nan 8.210 nan 0.000 0.501 304 P HA -0.009 nan 4.420 nan 0.000 0.264 304 P C 0.261 177.480 177.300 -0.136 0.000 1.183 304 P CA -0.167 62.833 63.100 -0.166 0.000 0.763 304 P CB 0.447 32.025 31.700 -0.203 0.000 0.807 305 R N 3.402 123.846 120.500 -0.093 0.000 2.120 305 R HA -0.090 4.253 4.340 0.006 0.000 0.234 305 R C 1.842 178.114 176.300 -0.047 0.000 1.123 305 R CA 1.708 57.775 56.100 -0.054 0.000 0.975 305 R CB -1.695 28.599 30.300 -0.010 0.000 0.866 305 R HN 0.522 nan 8.270 nan 0.000 0.446 306 A N -0.575 122.211 122.820 -0.057 0.000 2.209 306 A HA -0.061 4.263 4.320 0.006 0.000 0.212 306 A C 2.019 179.583 177.584 -0.034 0.000 1.158 306 A CA 0.726 52.744 52.037 -0.033 0.000 0.742 306 A CB -0.432 18.554 19.000 -0.024 0.000 0.790 306 A HN 0.341 nan 8.150 nan 0.000 0.472 307 C N -1.171 118.098 119.300 -0.051 0.000 2.634 307 C HA 0.049 4.512 4.460 0.006 0.000 0.268 307 C C 2.515 177.490 174.990 -0.026 0.000 1.322 307 C CA 0.395 59.395 59.018 -0.031 0.000 1.737 307 C CB -0.969 26.769 27.740 -0.003 0.000 1.976 307 C HN 0.682 nan 8.230 nan 0.000 0.547 308 Q N 1.672 121.446 119.800 -0.042 0.000 2.226 308 Q HA -0.191 4.152 4.340 0.006 0.000 0.204 308 Q C 2.152 178.140 176.000 -0.019 0.000 0.975 308 Q CA 1.264 57.045 55.803 -0.037 0.000 0.866 308 Q CB -0.146 28.563 28.738 -0.048 0.000 0.915 308 Q HN 0.775 nan 8.270 nan 0.000 0.440 309 K N -0.581 119.808 120.400 -0.018 0.000 2.362 309 K HA 0.032 4.355 4.320 0.006 0.000 0.200 309 K C 1.482 178.067 176.600 -0.025 0.000 1.046 309 K CA 1.245 57.523 56.287 -0.016 0.000 0.952 309 K CB 0.124 32.617 32.500 -0.011 0.000 0.753 309 K HN -0.137 nan 8.250 nan 0.000 0.466 310 S N 0.613 116.294 115.700 -0.032 0.000 2.540 310 S HA 0.251 4.725 4.470 0.006 0.000 0.218 310 S C 0.321 174.896 174.600 -0.041 0.000 0.977 310 S CA -0.555 57.607 58.200 -0.062 0.000 0.918 310 S CB 0.006 63.148 63.200 -0.097 0.000 0.806 310 S HN 0.154 nan 8.310 nan 0.000 0.496 311 L N 3.339 124.570 121.223 0.014 0.000 2.456 311 L HA 0.334 4.677 4.340 0.006 0.000 0.272 311 L C 0.535 177.444 176.870 0.066 0.000 1.189 311 L CA 0.224 55.106 54.840 0.070 0.000 0.846 311 L CB 0.227 42.333 42.059 0.079 0.000 1.111 311 L HN 0.292 nan 8.230 nan 0.000 0.475 312 R N 1.748 122.329 120.500 0.134 0.000 2.716 312 R HA 0.554 4.897 4.340 0.006 0.000 0.271 312 R C -3.065 173.372 176.300 0.228 0.000 1.028 312 R CA -2.032 54.163 56.100 0.159 0.000 0.883 312 R CB 0.552 30.940 30.300 0.147 0.000 1.250 312 R HN 0.154 nan 8.270 nan 0.000 0.465 313 P HA -0.018 nan 4.420 nan 0.000 0.266 313 P C 0.085 177.448 177.300 0.106 0.000 1.195 313 P CA -0.482 62.687 63.100 0.114 0.000 0.768 313 P CB 0.524 32.265 31.700 0.069 0.000 0.838 314 V N 2.012 121.896 119.914 -0.049 0.000 2.843 314 V HA 0.325 4.448 4.120 0.006 0.000 0.305 314 V C -1.723 174.147 176.094 -0.374 0.000 1.065 314 V CA -1.216 60.865 62.300 -0.365 0.000 1.116 314 V CB -0.576 31.050 31.823 -0.327 0.000 0.968 314 V HN 0.495 nan 8.190 nan 0.000 0.487 315 P HA 0.427 nan 4.420 nan 0.000 0.279 315 P C -2.233 174.888 177.300 -0.297 0.000 1.276 315 P CA -1.671 61.209 63.100 -0.367 0.000 0.801 315 P CB 0.246 31.703 31.700 -0.406 0.000 1.127 316 P HA -0.098 nan 4.420 nan 0.000 0.215 316 P C 0.723 177.928 177.300 -0.157 0.000 1.157 316 P CA 1.602 64.620 63.100 -0.137 0.000 0.874 316 P CB 0.074 31.722 31.700 -0.087 0.000 0.790 317 S N -1.140 114.452 115.700 -0.180 0.000 2.317 317 S HA 0.304 4.777 4.470 0.006 0.000 0.144 317 S C -2.758 171.718 174.600 -0.206 0.000 1.660 317 S CA -1.403 56.703 58.200 -0.156 0.000 1.273 317 S CB -0.112 63.035 63.200 -0.088 0.000 1.330 317 S HN -0.131 nan 8.310 nan 0.000 0.395 318 P HA 0.318 nan 4.420 nan 0.000 0.272 318 P C -0.971 176.256 177.300 -0.122 0.000 1.223 318 P CA -0.258 62.561 63.100 -0.468 0.000 0.784 318 P CB 0.606 31.841 31.700 -0.776 0.000 0.923 319 K N 1.644 122.083 120.400 0.066 0.000 2.443 319 K HA 0.360 4.684 4.320 0.006 0.000 0.252 319 K C 1.299 178.036 176.600 0.227 0.000 0.933 319 K CA -0.715 55.652 56.287 0.134 0.000 0.792 319 K CB 1.972 34.540 32.500 0.114 0.000 1.185 319 K HN 0.241 nan 8.250 nan 0.000 0.425 320 I N 1.471 122.147 120.570 0.178 0.000 2.163 320 I HA -0.323 3.851 4.170 0.006 0.000 0.243 320 I C 1.650 177.839 176.117 0.119 0.000 1.085 320 I CA 1.641 63.040 61.300 0.165 0.000 1.347 320 I CB -0.154 37.970 38.000 0.206 0.000 1.044 320 I HN 0.752 nan 8.210 nan 0.000 0.408 321 D N 0.627 121.104 120.400 0.128 0.000 2.392 321 D HA -0.156 4.488 4.640 0.006 0.000 0.228 321 D C 1.645 177.989 176.300 0.073 0.000 1.003 321 D CA 0.665 54.718 54.000 0.089 0.000 0.917 321 D CB -0.268 40.594 40.800 0.105 0.000 0.890 321 D HN 0.286 nan 8.370 nan 0.000 0.532 322 R N -0.710 119.853 120.500 0.106 0.000 2.397 322 R HA 0.374 4.717 4.340 0.006 0.000 0.241 322 R C 1.342 177.641 176.300 -0.002 0.000 0.914 322 R CA 0.525 56.683 56.100 0.096 0.000 1.071 322 R CB 0.797 31.211 30.300 0.189 0.000 1.116 322 R HN 0.358 nan 8.270 nan 0.000 0.524 323 G N 0.330 109.105 108.800 -0.042 0.000 2.284 323 G HA2 -0.198 3.765 3.960 0.006 0.000 0.201 323 G HA3 -0.198 3.765 3.960 0.006 0.000 0.201 323 G C -0.550 174.173 174.900 -0.295 0.000 0.998 323 G CA -0.636 44.335 45.100 -0.215 0.000 0.651 323 G HN 0.252 nan 8.290 nan 0.000 0.489 324 W N 1.817 123.088 121.300 -0.047 0.000 2.581 324 W HA 0.515 5.178 4.660 0.005 0.000 0.359 324 W C 1.388 177.863 176.519 -0.073 0.000 1.167 324 W CA -0.288 57.022 57.345 -0.059 0.000 1.517 324 W CB 0.709 30.143 29.460 -0.044 0.000 1.519 324 W HN -0.002 nan 8.180 nan 0.000 0.431 325 V N 2.969 122.903 119.914 0.033 0.000 2.283 325 V HA -0.188 3.935 4.120 0.006 0.000 0.243 325 V C 1.131 177.206 176.094 -0.031 0.000 1.039 325 V CA 1.619 63.901 62.300 -0.030 0.000 1.016 325 V CB -0.685 31.072 31.823 -0.110 0.000 0.650 325 V HN 0.741 nan 8.190 nan 0.000 0.449 326 C N -2.951 116.302 119.300 -0.078 0.000 3.320 326 C HA 0.771 5.234 4.460 0.006 0.000 0.335 326 C C -0.944 173.903 174.990 -0.237 0.000 1.430 326 C CA -0.985 57.909 59.018 -0.207 0.000 1.271 326 C CB 1.325 28.821 27.740 -0.406 0.000 1.609 326 C HN -0.050 nan 8.230 nan 0.000 0.457 327 V N 1.584 121.311 119.914 -0.312 0.000 2.409 327 V HA 0.458 4.582 4.120 0.006 0.000 0.290 327 V C -0.691 175.200 176.094 -0.337 0.000 1.017 327 V CA 0.005 62.162 62.300 -0.239 0.000 0.841 327 V CB 0.983 32.722 31.823 -0.139 0.000 1.003 327 V HN 0.742 nan 8.190 nan 0.000 0.426 328 F N 3.204 123.134 119.950 -0.034 0.000 2.427 328 F HA 0.502 5.032 4.527 0.004 0.000 0.352 328 F C 0.529 176.269 175.800 -0.100 0.000 1.100 328 F CA 0.098 58.060 58.000 -0.064 0.000 1.191 328 F CB 0.890 39.873 39.000 -0.029 0.000 1.128 328 F HN 0.453 nan 8.300 nan 0.000 0.533 329 Q N 4.112 123.914 119.800 0.003 0.000 2.321 329 Q HA 0.523 4.867 4.340 0.006 0.000 0.270 329 Q C -1.287 174.716 176.000 0.004 0.000 1.032 329 Q CA -0.657 55.094 55.803 -0.088 0.000 0.784 329 Q CB 1.423 29.960 28.738 -0.335 0.000 1.264 329 Q HN 0.687 nan 8.270 nan 0.000 0.448 330 L N 2.787 124.038 121.223 0.047 0.000 2.468 330 L HA 0.181 4.525 4.340 0.006 0.000 0.254 330 L C 1.375 178.304 176.870 0.098 0.000 1.171 330 L CA -0.149 54.733 54.840 0.069 0.000 0.809 330 L CB 0.553 42.640 42.059 0.046 0.000 1.155 330 L HN 0.812 nan 8.230 nan 0.000 0.473 331 Q N 0.378 120.230 119.800 0.088 0.000 2.170 331 Q HA -0.196 4.148 4.340 0.006 0.000 0.203 331 Q C 0.847 176.885 176.000 0.064 0.000 0.976 331 Q CA 1.584 57.437 55.803 0.083 0.000 0.858 331 Q CB -0.054 28.717 28.738 0.055 0.000 0.907 331 Q HN 0.709 nan 8.270 nan 0.000 0.433 332 D N -1.453 118.976 120.400 0.049 0.000 2.319 332 D HA 0.047 4.691 4.640 0.006 0.000 0.230 332 D C 0.963 177.286 176.300 0.039 0.000 1.094 332 D CA 0.712 54.734 54.000 0.037 0.000 0.856 332 D CB -0.003 40.813 40.800 0.026 0.000 0.915 332 D HN 0.275 nan 8.370 nan 0.000 0.517 333 G N 0.173 109.005 108.800 0.054 0.000 2.179 333 G HA2 -0.328 3.636 3.960 0.006 0.000 0.260 333 G HA3 -0.328 3.636 3.960 0.006 0.000 0.260 333 G C 0.205 175.122 174.900 0.027 0.000 0.977 333 G CA 0.144 45.273 45.100 0.048 0.000 0.641 333 G HN 0.471 nan 8.290 nan 0.000 0.533 334 K N 1.446 121.862 120.400 0.027 0.000 2.326 334 K HA 0.494 4.817 4.320 0.006 0.000 0.275 334 K C 0.787 177.401 176.600 0.023 0.000 1.018 334 K CA 0.713 57.012 56.287 0.021 0.000 0.962 334 K CB 0.647 33.160 32.500 0.022 0.000 0.953 334 K HN 0.390 nan 8.250 nan 0.000 0.475 335 T N -0.263 114.304 114.554 0.021 0.000 2.924 335 T HA 0.667 5.020 4.350 0.006 0.000 0.291 335 T C -0.569 174.170 174.700 0.066 0.000 1.045 335 T CA -1.056 61.062 62.100 0.030 0.000 1.015 335 T CB 0.849 69.712 68.868 -0.008 0.000 1.103 335 T HN 0.301 nan 8.240 nan 0.000 0.496 336 L N 1.465 122.760 121.223 0.120 0.000 2.441 336 L HA 0.651 4.995 4.340 0.006 0.000 0.270 336 L C 0.646 177.652 176.870 0.226 0.000 0.973 336 L CA -0.852 54.092 54.840 0.174 0.000 0.842 336 L CB 1.954 44.130 42.059 0.194 0.000 1.239 336 L HN 1.043 nan 8.230 nan 0.000 0.406 337 G N 2.230 111.171 108.800 0.235 0.000 2.444 337 G HA2 0.502 4.466 3.960 0.006 0.000 0.268 337 G HA3 0.502 4.466 3.960 0.006 0.000 0.268 337 G C -1.105 173.985 174.900 0.315 0.000 1.203 337 G CA -0.365 44.940 45.100 0.341 0.000 0.835 337 G HN 0.387 nan 8.290 nan 0.000 0.543 338 L N 1.256 122.608 121.223 0.214 0.000 2.280 338 L HA 0.671 5.015 4.340 0.006 0.000 0.287 338 L C -0.249 176.557 176.870 -0.106 0.000 1.023 338 L CA -0.962 53.920 54.840 0.070 0.000 0.819 338 L CB 1.511 43.602 42.059 0.054 0.000 1.212 338 L HN 0.400 nan 8.230 nan 0.000 0.420 339 K N 5.158 125.367 120.400 -0.318 0.000 2.450 339 K HA 0.583 4.907 4.320 0.006 0.000 0.257 339 K C -0.684 175.659 176.600 -0.428 0.000 0.953 339 K CA -0.542 55.360 56.287 -0.641 0.000 0.844 339 K CB 0.723 32.554 32.500 -1.115 0.000 1.103 339 K HN 0.552 nan 8.250 nan 0.000 0.429 340 I N 0.000 120.325 120.570 -0.409 0.000 2.984 340 I HA 0.000 4.173 4.170 0.006 0.000 0.288 340 I CA 0.000 61.089 61.300 -0.351 0.000 1.566 340 I CB 0.000 37.699 38.000 -0.502 0.000 1.214 340 I HN 0.000 nan 8.210 nan 0.000 0.494