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 3h11_1_B DATA FIRST_RESID 208 DATA SEQUENCE DKVYQMKSKP RGYCLIINNH NFAKAREKVP KLHSIRDRNG THLDAGALTT DATA SEQUENCE TFEELHFEIK PHDDCTVEQI YEILKIYQLM DHSNMDCFIC CILSHGDKGI DATA SEQUENCE IYGTDGQEAP IYELTSQFTG LKCPSLAGKP KVFFIQACQG DNYQXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXQTRY IPDEADFLLG MATVNNCVSY RNPAEGTWYI DATA SEQUENCE QSLCQSLRER CPRGDDILTI LTEVNYEVSN KXXXXXXGKQ MPQPTFTLRK DATA SEQUENCE KLVFPSD 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 208 D HA 0.000 nan 4.640 nan 0.000 0.175 208 D C 0.000 176.272 176.300 -0.046 0.000 2.045 208 D CA 0.000 53.980 54.000 -0.033 0.000 0.868 208 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 209 K N 0.414 120.773 120.400 -0.069 0.000 2.090 209 K HA 0.768 5.085 4.320 -0.005 0.000 0.249 209 K C -0.468 176.055 176.600 -0.128 0.000 0.995 209 K CA -0.953 55.280 56.287 -0.091 0.000 0.914 209 K CB 2.341 34.777 32.500 -0.107 0.000 1.057 209 K HN -0.152 nan 8.250 nan 0.000 0.462 210 V N 1.764 121.609 119.914 -0.116 0.000 2.735 210 V HA 0.210 4.327 4.120 -0.005 0.000 0.310 210 V C -1.058 174.984 176.094 -0.088 0.000 1.061 210 V CA -1.032 61.208 62.300 -0.100 0.000 0.913 210 V CB 1.223 33.032 31.823 -0.023 0.000 1.005 210 V HN 0.544 nan 8.190 nan 0.000 0.428 211 Y N 2.104 122.406 120.300 0.003 0.000 2.526 211 Y HA 0.132 4.679 4.550 -0.005 0.000 0.330 211 Y C 0.931 176.847 175.900 0.026 0.000 1.156 211 Y CA 0.369 58.479 58.100 0.017 0.000 1.419 211 Y CB 0.335 38.808 38.460 0.023 0.000 1.250 211 Y HN 0.654 nan 8.280 nan 0.000 0.540 212 Q N 3.192 123.109 119.800 0.195 0.000 2.286 212 Q HA 0.144 4.480 4.340 -0.005 0.000 0.290 212 Q C -0.739 175.335 176.000 0.125 0.000 1.049 212 Q CA 0.077 55.950 55.803 0.117 0.000 0.923 212 Q CB 0.270 29.058 28.738 0.084 0.000 1.183 212 Q HN 0.723 nan 8.270 nan 0.000 0.383 213 M N 4.767 124.424 119.600 0.096 0.000 3.093 213 M HA 0.256 4.733 4.480 -0.005 0.000 0.336 213 M C -1.496 174.825 176.300 0.035 0.000 1.637 213 M CA 0.223 55.580 55.300 0.096 0.000 0.543 213 M CB 0.653 33.367 32.600 0.190 0.000 1.571 213 M HN 0.692 nan 8.290 nan 0.000 0.431 214 K N -1.042 119.351 120.400 -0.011 0.000 2.502 214 K HA 0.300 4.617 4.320 -0.005 0.000 0.211 214 K C 0.452 176.999 176.600 -0.090 0.000 1.259 214 K CA 0.218 56.477 56.287 -0.047 0.000 0.983 214 K CB 0.838 33.321 32.500 -0.029 0.000 1.054 214 K HN 0.576 nan 8.250 nan 0.000 0.572 215 S N 1.535 117.179 115.700 -0.093 0.000 2.584 215 S HA 0.181 4.648 4.470 -0.005 0.000 0.270 215 S C -0.178 174.326 174.600 -0.160 0.000 1.346 215 S CA -0.306 57.828 58.200 -0.111 0.000 1.018 215 S CB 0.692 63.833 63.200 -0.099 0.000 0.899 215 S HN 0.041 nan 8.310 nan 0.000 0.542 216 K N 2.372 122.687 120.400 -0.141 0.000 2.604 216 K HA 0.401 4.718 4.320 -0.005 0.000 0.247 216 K C -2.397 174.137 176.600 -0.110 0.000 0.956 216 K CA -1.482 54.721 56.287 -0.140 0.000 0.896 216 K CB 1.420 33.837 32.500 -0.138 0.000 1.131 216 K HN 0.637 nan 8.250 nan 0.000 0.440 217 P HA 0.210 nan 4.420 nan 0.000 0.274 217 P C 0.274 177.393 177.300 -0.302 0.000 1.256 217 P CA -0.565 62.421 63.100 -0.190 0.000 0.795 217 P CB 0.987 32.570 31.700 -0.194 0.000 1.038 218 R N -0.355 119.838 120.500 -0.512 0.000 2.115 218 R HA 0.187 4.524 4.340 -0.005 0.000 0.226 218 R C 1.314 177.295 176.300 -0.532 0.000 1.100 218 R CA 1.211 56.914 56.100 -0.662 0.000 0.980 218 R CB -0.995 28.477 30.300 -1.380 0.000 0.875 218 R HN 0.835 nan 8.270 nan 0.000 0.445 219 G N -1.366 107.123 108.800 -0.519 0.000 2.327 219 G HA2 0.199 4.156 3.960 -0.005 0.000 0.291 219 G HA3 0.199 4.156 3.960 -0.005 0.000 0.291 219 G C -1.765 173.071 174.900 -0.106 0.000 1.290 219 G CA -0.959 44.015 45.100 -0.210 0.000 0.857 219 G HN -0.024 nan 8.290 nan 0.000 0.520 220 Y N -0.897 119.599 120.300 0.327 0.000 2.301 220 Y HA 0.557 5.104 4.550 -0.005 0.000 0.325 220 Y C 0.823 176.758 175.900 0.058 0.000 1.203 220 Y CA -0.537 57.712 58.100 0.247 0.000 1.255 220 Y CB 1.827 40.489 38.460 0.337 0.000 1.232 220 Y HN 0.574 nan 8.280 nan 0.000 0.501 221 C N 6.265 125.596 119.300 0.051 0.000 2.409 221 C HA 0.525 4.982 4.460 -0.005 0.000 0.297 221 C C -0.766 174.056 174.990 -0.278 0.000 1.083 221 C CA -1.050 57.768 59.018 -0.335 0.000 1.515 221 C CB -1.719 25.772 27.740 -0.415 0.000 1.869 221 C HN 0.739 nan 8.230 nan 0.000 0.413 222 L N 6.872 127.852 121.223 -0.405 0.000 2.367 222 L HA 0.587 4.924 4.340 -0.005 0.000 0.275 222 L C -0.355 176.388 176.870 -0.212 0.000 1.129 222 L CA 0.486 55.146 54.840 -0.299 0.000 0.839 222 L CB 0.529 42.358 42.059 -0.383 0.000 1.133 222 L HN 0.612 nan 8.230 nan 0.000 0.453 223 I N 6.890 127.405 120.570 -0.092 0.000 2.448 223 I HA 0.325 4.492 4.170 -0.005 0.000 0.281 223 I C -0.603 175.543 176.117 0.048 0.000 1.027 223 I CA -0.277 61.002 61.300 -0.036 0.000 1.111 223 I CB 1.293 39.278 38.000 -0.025 0.000 1.236 223 I HN 0.485 nan 8.210 nan 0.000 0.452 224 I N 5.659 126.270 120.570 0.069 0.000 2.306 224 I HA 0.198 4.365 4.170 -0.005 0.000 0.288 224 I C -0.134 176.041 176.117 0.097 0.000 1.036 224 I CA -0.207 61.160 61.300 0.112 0.000 1.221 224 I CB 0.849 38.910 38.000 0.101 0.000 1.385 224 I HN 0.511 nan 8.210 nan 0.000 0.472 225 N N 6.079 124.842 118.700 0.105 0.000 2.511 225 N HA 0.256 4.993 4.740 -0.005 0.000 0.249 225 N C -1.091 174.474 175.510 0.092 0.000 0.971 225 N CA -0.508 52.599 53.050 0.096 0.000 0.938 225 N CB 0.609 39.162 38.487 0.110 0.000 1.131 225 N HN 0.323 nan 8.380 nan 0.000 0.505 226 N N 1.781 120.534 118.700 0.089 0.000 2.437 226 N HA 0.109 4.846 4.740 -0.005 0.000 0.259 226 N C 0.202 175.779 175.510 0.112 0.000 0.983 226 N CA -0.244 52.833 53.050 0.044 0.000 0.937 226 N CB 0.974 39.483 38.487 0.037 0.000 1.122 226 N HN 0.649 nan 8.380 nan 0.000 0.499 227 H N 2.020 121.052 119.070 -0.063 0.000 2.430 227 H HA 0.159 4.712 4.556 -0.005 0.000 0.297 227 H C -0.362 175.008 175.328 0.070 0.000 1.016 227 H CA 0.196 56.242 56.048 -0.003 0.000 1.294 227 H CB 0.706 30.384 29.762 -0.139 0.000 1.465 227 H HN 0.362 nan 8.280 nan 0.000 0.547 228 N N 0.860 119.454 118.700 -0.177 0.000 2.415 228 N HA 0.014 4.751 4.740 -0.005 0.000 0.250 228 N C -1.210 174.077 175.510 -0.371 0.000 1.127 228 N CA -0.116 52.822 53.050 -0.186 0.000 0.945 228 N CB -0.427 38.058 38.487 -0.003 0.000 1.196 228 N HN 0.104 nan 8.380 nan 0.000 0.499 229 F N 2.335 122.238 119.950 -0.079 0.000 2.916 229 F HA 0.369 4.893 4.527 -0.006 0.000 0.294 229 F C 1.659 177.421 175.800 -0.063 0.000 1.189 229 F CA -0.409 57.566 58.000 -0.042 0.000 1.369 229 F CB -0.073 38.918 39.000 -0.014 0.000 0.961 229 F HN 0.595 nan 8.300 nan 0.000 0.508 230 A N 0.767 123.595 122.820 0.013 0.000 1.851 230 A HA -0.231 4.086 4.320 -0.005 0.000 0.216 230 A C 2.324 179.904 177.584 -0.007 0.000 1.195 230 A CA 1.693 53.729 52.037 -0.002 0.000 0.622 230 A CB -0.354 18.640 19.000 -0.009 0.000 0.831 230 A HN 0.411 nan 8.150 nan 0.000 0.444 231 K N -0.043 120.352 120.400 -0.008 0.000 2.152 231 K HA -0.046 4.271 4.320 -0.005 0.000 0.206 231 K C 1.806 178.414 176.600 0.012 0.000 1.048 231 K CA 0.993 57.281 56.287 0.001 0.000 0.933 231 K CB -0.382 32.117 32.500 -0.002 0.000 0.721 231 K HN 0.438 nan 8.250 nan 0.000 0.447 232 A N 1.320 124.162 122.820 0.036 0.000 2.277 232 A HA -0.090 4.227 4.320 -0.005 0.000 0.208 232 A C 1.391 178.959 177.584 -0.027 0.000 1.202 232 A CA 0.915 52.967 52.037 0.025 0.000 0.762 232 A CB -0.273 18.785 19.000 0.097 0.000 0.770 232 A HN 0.295 nan 8.150 nan 0.000 0.487 233 R N -2.287 118.195 120.500 -0.030 0.000 2.591 233 R HA 0.137 4.474 4.340 -0.005 0.000 0.288 233 R C 0.766 177.056 176.300 -0.017 0.000 0.947 233 R CA -0.017 56.041 56.100 -0.070 0.000 1.085 233 R CB 0.270 30.450 30.300 -0.200 0.000 1.618 233 R HN 0.239 nan 8.270 nan 0.000 0.524 234 E N 0.709 120.907 120.200 -0.004 0.000 2.447 234 E HA 0.144 4.491 4.350 -0.005 0.000 0.204 234 E C 0.685 177.297 176.600 0.020 0.000 0.977 234 E CA 0.659 57.065 56.400 0.011 0.000 0.950 234 E CB 0.846 30.548 29.700 0.004 0.000 0.975 234 E HN 0.172 nan 8.360 nan 0.000 0.496 235 K N -0.329 120.083 120.400 0.021 0.000 2.588 235 K HA 0.219 4.536 4.320 -0.005 0.000 0.216 235 K C -0.206 176.411 176.600 0.028 0.000 1.382 235 K CA 0.118 56.419 56.287 0.024 0.000 1.008 235 K CB 2.414 34.927 32.500 0.022 0.000 1.138 235 K HN -0.223 nan 8.250 nan 0.000 0.619 236 V N 2.859 122.789 119.914 0.027 0.000 2.454 236 V HA 0.143 4.260 4.120 -0.005 0.000 0.267 236 V C -2.116 173.993 176.094 0.024 0.000 0.993 236 V CA -1.344 60.971 62.300 0.026 0.000 0.836 236 V CB 1.319 33.157 31.823 0.025 0.000 1.055 236 V HN -0.062 nan 8.190 nan 0.000 0.452 237 P HA -0.271 nan 4.420 nan 0.000 0.224 237 P C 1.579 178.900 177.300 0.035 0.000 1.154 237 P CA 1.451 64.574 63.100 0.038 0.000 0.868 237 P CB 0.311 32.026 31.700 0.024 0.000 0.782 238 K N -0.597 119.812 120.400 0.016 0.000 2.361 238 K HA 0.039 4.355 4.320 -0.005 0.000 0.196 238 K C 1.123 177.710 176.600 -0.021 0.000 1.039 238 K CA 0.457 56.746 56.287 0.004 0.000 1.001 238 K CB -0.056 32.447 32.500 0.006 0.000 0.795 238 K HN 0.218 nan 8.250 nan 0.000 0.495 239 L N 1.079 122.269 121.223 -0.055 0.000 2.791 239 L HA 0.104 4.441 4.340 -0.005 0.000 0.239 239 L C 1.730 178.551 176.870 -0.082 0.000 1.203 239 L CA -0.236 54.523 54.840 -0.135 0.000 1.002 239 L CB -0.254 41.643 42.059 -0.270 0.000 1.295 239 L HN 0.220 nan 8.230 nan 0.000 0.504 240 H N 0.588 119.607 119.070 -0.086 0.000 2.466 240 H HA -0.143 4.410 4.556 -0.006 0.000 0.297 240 H C 1.323 176.611 175.328 -0.067 0.000 1.113 240 H CA 1.714 57.726 56.048 -0.060 0.000 1.273 240 H CB 0.536 30.273 29.762 -0.040 0.000 1.371 240 H HN 0.326 nan 8.280 nan 0.000 0.528 241 S N 0.305 116.009 115.700 0.007 0.000 2.572 241 S HA 0.178 4.645 4.470 -0.005 0.000 0.228 241 S C 0.799 175.319 174.600 -0.133 0.000 0.963 241 S CA -0.401 57.779 58.200 -0.034 0.000 0.939 241 S CB 0.387 63.593 63.200 0.009 0.000 0.804 241 S HN 0.284 nan 8.310 nan 0.000 0.480 242 I N 3.182 123.626 120.570 -0.210 0.000 2.494 242 I HA 0.126 4.293 4.170 -0.005 0.000 0.289 242 I C 0.481 176.451 176.117 -0.245 0.000 1.106 242 I CA -0.357 60.728 61.300 -0.358 0.000 1.369 242 I CB 0.286 37.975 38.000 -0.518 0.000 1.410 242 I HN 0.085 nan 8.210 nan 0.000 0.523 243 R N 5.684 126.067 120.500 -0.194 0.000 2.490 243 R HA 0.120 4.457 4.340 -0.005 0.000 0.280 243 R C -0.455 175.866 176.300 0.034 0.000 1.077 243 R CA -0.602 55.464 56.100 -0.057 0.000 1.065 243 R CB 0.599 30.881 30.300 -0.030 0.000 1.003 243 R HN 0.553 nan 8.270 nan 0.000 0.470 244 D N 2.453 122.867 120.400 0.023 0.000 2.443 244 D HA -0.010 4.627 4.640 -0.005 0.000 0.239 244 D C -0.064 176.194 176.300 -0.070 0.000 1.136 244 D CA 0.518 54.505 54.000 -0.021 0.000 0.879 244 D CB 0.637 41.311 40.800 -0.210 0.000 1.195 244 D HN 0.343 nan 8.370 nan 0.000 0.443 245 R N 2.522 122.964 120.500 -0.096 0.000 3.688 245 R HA 0.099 4.436 4.340 -0.005 0.000 0.194 245 R C -0.227 176.146 176.300 0.122 0.000 1.677 245 R CA -0.425 55.644 56.100 -0.051 0.000 1.351 245 R CB -0.361 29.894 30.300 -0.075 0.000 1.338 245 R HN 0.214 nan 8.270 nan 0.000 0.731 246 N N 0.918 119.697 118.700 0.130 0.000 2.468 246 N HA 0.034 4.771 4.740 -0.005 0.000 0.265 246 N C 1.236 176.807 175.510 0.102 0.000 1.199 246 N CA 0.944 54.113 53.050 0.198 0.000 0.928 246 N CB 1.513 40.093 38.487 0.154 0.000 1.059 246 N HN 0.746 nan 8.380 nan 0.000 0.467 247 G N 1.072 109.919 108.800 0.078 0.000 2.218 247 G HA2 -0.299 3.657 3.960 -0.005 0.000 0.216 247 G HA3 -0.299 3.657 3.960 -0.005 0.000 0.216 247 G C 0.986 175.902 174.900 0.026 0.000 0.994 247 G CA 0.436 45.569 45.100 0.054 0.000 0.637 247 G HN 0.568 nan 8.290 nan 0.000 0.505 248 T N -0.257 114.285 114.554 -0.021 0.000 2.995 248 T HA 0.003 4.349 4.350 -0.005 0.000 0.269 248 T C 1.981 176.646 174.700 -0.059 0.000 1.091 248 T CA 1.875 63.946 62.100 -0.049 0.000 1.128 248 T CB -0.356 68.473 68.868 -0.065 0.000 0.891 248 T HN 0.534 nan 8.240 nan 0.000 0.492 249 H N 0.562 119.648 119.070 0.026 0.000 2.428 249 H HA 0.149 4.702 4.556 -0.005 0.000 0.296 249 H C 2.236 177.562 175.328 -0.003 0.000 1.062 249 H CA 0.808 56.851 56.048 -0.008 0.000 1.350 249 H CB -0.326 29.401 29.762 -0.059 0.000 1.403 249 H HN 0.359 nan 8.280 nan 0.000 0.533 250 L N 0.377 121.667 121.223 0.111 0.000 2.083 250 L HA -0.168 4.169 4.340 -0.005 0.000 0.209 250 L C 2.082 178.977 176.870 0.043 0.000 1.083 250 L CA 1.044 55.921 54.840 0.062 0.000 0.752 250 L CB -0.124 41.964 42.059 0.049 0.000 0.899 250 L HN 0.103 nan 8.230 nan 0.000 0.433 251 D N -0.046 120.381 120.400 0.044 0.000 2.097 251 D HA -0.149 4.488 4.640 -0.005 0.000 0.197 251 D C 2.224 178.543 176.300 0.031 0.000 0.984 251 D CA 1.485 55.502 54.000 0.029 0.000 0.826 251 D CB -0.063 40.758 40.800 0.036 0.000 0.973 251 D HN 0.288 nan 8.370 nan 0.000 0.460 252 A N 0.518 123.371 122.820 0.056 0.000 1.933 252 A HA -0.042 4.275 4.320 -0.005 0.000 0.218 252 A C 2.343 179.951 177.584 0.040 0.000 1.175 252 A CA 2.143 54.216 52.037 0.060 0.000 0.628 252 A CB -1.055 18.006 19.000 0.101 0.000 0.814 252 A HN 0.314 nan 8.150 nan 0.000 0.444 253 G N -0.705 108.117 108.800 0.037 0.000 2.408 253 G HA2 0.059 4.016 3.960 -0.005 0.000 0.217 253 G HA3 0.059 4.016 3.960 -0.005 0.000 0.217 253 G C 1.724 176.617 174.900 -0.010 0.000 1.150 253 G CA 1.317 46.423 45.100 0.011 0.000 0.776 253 G HN 0.766 nan 8.290 nan 0.000 0.542 254 A N 0.674 123.484 122.820 -0.017 0.000 1.902 254 A HA 0.105 4.422 4.320 -0.005 0.000 0.217 254 A C 2.428 179.969 177.584 -0.072 0.000 1.181 254 A CA 1.218 53.224 52.037 -0.053 0.000 0.623 254 A CB -0.430 18.534 19.000 -0.060 0.000 0.818 254 A HN 0.341 nan 8.150 nan 0.000 0.443 255 L N -0.753 120.454 121.223 -0.028 0.000 2.046 255 L HA -0.175 4.162 4.340 -0.005 0.000 0.208 255 L C 2.812 179.729 176.870 0.079 0.000 1.077 255 L CA 1.759 56.621 54.840 0.038 0.000 0.747 255 L CB -0.958 41.158 42.059 0.095 0.000 0.896 255 L HN 0.345 nan 8.230 nan 0.000 0.432 256 T N -1.714 112.862 114.554 0.036 0.000 2.674 256 T HA -0.245 4.102 4.350 -0.005 0.000 0.265 256 T C 1.950 176.649 174.700 -0.001 0.000 1.039 256 T CA 2.166 64.285 62.100 0.031 0.000 1.150 256 T CB -0.280 68.593 68.868 0.009 0.000 0.864 256 T HN 0.324 nan 8.240 nan 0.000 0.427 257 T N 0.759 115.289 114.554 -0.041 0.000 2.904 257 T HA -0.092 4.255 4.350 -0.005 0.000 0.267 257 T C 2.108 176.732 174.700 -0.126 0.000 1.059 257 T CA 1.665 63.723 62.100 -0.070 0.000 1.137 257 T CB -0.668 68.159 68.868 -0.068 0.000 0.879 257 T HN 0.379 nan 8.240 nan 0.000 0.467 258 T N 1.103 115.537 114.554 -0.200 0.000 2.708 258 T HA -0.019 4.328 4.350 -0.005 0.000 0.266 258 T C 1.344 175.760 174.700 -0.473 0.000 1.037 258 T CA 1.365 63.236 62.100 -0.381 0.000 1.146 258 T CB -0.431 68.092 68.868 -0.575 0.000 0.865 258 T HN 0.405 nan 8.240 nan 0.000 0.435 259 F N 1.275 121.136 119.950 -0.148 0.000 2.512 259 F HA 0.175 4.699 4.527 -0.005 0.000 0.296 259 F C 2.399 178.177 175.800 -0.037 0.000 1.110 259 F CA 0.222 58.130 58.000 -0.153 0.000 1.446 259 F CB -0.335 38.485 39.000 -0.300 0.000 1.092 259 F HN 0.201 nan 8.300 nan 0.000 0.554 260 E N 0.275 120.510 120.200 0.057 0.000 2.106 260 E HA -0.182 4.165 4.350 -0.005 0.000 0.192 260 E C 1.899 178.423 176.600 -0.126 0.000 0.984 260 E CA 1.133 57.532 56.400 -0.001 0.000 0.806 260 E CB -0.175 29.510 29.700 -0.025 0.000 0.750 260 E HN 0.521 nan 8.360 nan 0.000 0.458 261 E N 0.486 120.600 120.200 -0.143 0.000 2.153 261 E HA -0.125 4.222 4.350 -0.005 0.000 0.194 261 E C 1.561 178.012 176.600 -0.248 0.000 0.988 261 E CA 0.596 56.871 56.400 -0.208 0.000 0.811 261 E CB 0.044 29.654 29.700 -0.150 0.000 0.746 261 E HN 0.248 nan 8.360 nan 0.000 0.466 262 L N 0.609 121.777 121.223 -0.092 0.000 2.645 262 L HA 0.085 4.422 4.340 -0.005 0.000 0.234 262 L C -0.154 176.828 176.870 0.187 0.000 1.165 262 L CA -0.052 54.844 54.840 0.094 0.000 0.944 262 L CB -0.383 41.770 42.059 0.158 0.000 1.149 262 L HN 0.256 nan 8.230 nan 0.000 0.446 263 H N -2.476 116.638 119.070 0.074 0.000 2.903 263 H HA -0.161 4.391 4.556 -0.005 0.000 0.285 263 H C -0.098 175.130 175.328 -0.168 0.000 1.231 263 H CA 0.509 56.527 56.048 -0.049 0.000 1.135 263 H CB -2.069 27.623 29.762 -0.118 0.000 1.328 263 H HN 0.225 nan 8.280 nan 0.000 0.388 264 F N 0.791 120.735 119.950 -0.011 0.000 2.403 264 F HA 0.281 4.805 4.527 -0.005 0.000 0.326 264 F C 1.113 176.889 175.800 -0.040 0.000 1.081 264 F CA -0.455 57.512 58.000 -0.056 0.000 1.041 264 F CB 1.150 40.087 39.000 -0.106 0.000 1.234 264 F HN 0.032 nan 8.300 nan 0.000 0.503 265 E N 2.818 123.089 120.200 0.119 0.000 2.115 265 E HA 0.271 4.617 4.350 -0.005 0.000 0.282 265 E C -0.972 175.729 176.600 0.168 0.000 0.987 265 E CA -0.659 55.808 56.400 0.111 0.000 0.797 265 E CB 0.531 30.277 29.700 0.077 0.000 1.086 265 E HN 0.298 nan 8.360 nan 0.000 0.397 266 I N 4.405 125.043 120.570 0.113 0.000 2.474 266 I HA 0.177 4.344 4.170 -0.005 0.000 0.287 266 I C 0.132 176.281 176.117 0.053 0.000 1.048 266 I CA -0.273 61.065 61.300 0.063 0.000 1.383 266 I CB 0.712 38.733 38.000 0.035 0.000 1.412 266 I HN 0.439 nan 8.210 nan 0.000 0.531 267 K N 7.019 127.419 120.400 -0.001 0.000 2.646 267 K HA 0.384 4.700 4.320 -0.005 0.000 0.210 267 K C -2.593 173.888 176.600 -0.199 0.000 1.020 267 K CA -1.574 54.676 56.287 -0.061 0.000 1.040 267 K CB 1.699 34.209 32.500 0.017 0.000 1.253 267 K HN 0.332 nan 8.250 nan 0.000 0.532 268 P HA 0.270 nan 4.420 nan 0.000 0.282 268 P C -0.761 176.280 177.300 -0.431 0.000 1.249 268 P CA -0.147 62.830 63.100 -0.205 0.000 0.806 268 P CB 1.199 32.841 31.700 -0.095 0.000 0.984 269 H N 1.059 120.156 119.070 0.045 0.000 3.017 269 H HA 0.309 4.862 4.556 -0.004 0.000 0.340 269 H C -0.736 174.627 175.328 0.059 0.000 1.014 269 H CA -0.269 55.812 56.048 0.055 0.000 1.341 269 H CB 1.711 31.510 29.762 0.063 0.000 1.739 269 H HN 0.443 nan 8.280 nan 0.000 0.506 270 D N 2.609 123.111 120.400 0.170 0.000 2.198 270 D HA 0.100 4.737 4.640 -0.005 0.000 0.247 270 D C -0.392 175.973 176.300 0.110 0.000 1.010 270 D CA -0.424 53.661 54.000 0.141 0.000 0.880 270 D CB 1.769 42.656 40.800 0.146 0.000 1.209 270 D HN 0.441 nan 8.370 nan 0.000 0.451 271 D N 0.667 121.112 120.400 0.075 0.000 3.478 271 D HA -0.167 4.470 4.640 -0.005 0.000 0.219 271 D C -0.665 175.639 176.300 0.007 0.000 1.143 271 D CA 0.681 54.682 54.000 0.002 0.000 1.047 271 D CB -0.843 39.962 40.800 0.007 0.000 0.820 271 D HN 0.261 nan 8.370 nan 0.000 0.393 272 C N 1.945 121.246 119.300 0.003 0.000 2.379 272 C HA 0.563 5.020 4.460 -0.005 0.000 0.323 272 C C 1.194 176.193 174.990 0.015 0.000 1.262 272 C CA -0.643 58.388 59.018 0.022 0.000 1.581 272 C CB 1.337 29.105 27.740 0.046 0.000 2.221 272 C HN 0.624 nan 8.230 nan 0.000 0.497 273 T N 0.134 114.705 114.554 0.028 0.000 2.788 273 T HA 0.300 4.647 4.350 -0.005 0.000 0.280 273 T C 1.251 176.010 174.700 0.098 0.000 0.984 273 T CA -0.543 61.587 62.100 0.050 0.000 0.972 273 T CB 0.544 69.440 68.868 0.048 0.000 1.039 273 T HN 0.363 nan 8.240 nan 0.000 0.530 274 V N 1.813 121.812 119.914 0.141 0.000 2.392 274 V HA -0.192 3.925 4.120 -0.005 0.000 0.249 274 V C 2.797 179.066 176.094 0.292 0.000 1.059 274 V CA 2.348 64.779 62.300 0.218 0.000 1.051 274 V CB -1.406 30.570 31.823 0.256 0.000 0.658 274 V HN 1.043 nan 8.190 nan 0.000 0.455 275 E N 0.446 120.760 120.200 0.191 0.000 2.110 275 E HA -0.288 4.059 4.350 -0.005 0.000 0.193 275 E C 2.086 178.782 176.600 0.160 0.000 0.988 275 E CA 1.532 58.031 56.400 0.164 0.000 0.804 275 E CB -0.420 29.327 29.700 0.079 0.000 0.745 275 E HN 0.663 nan 8.360 nan 0.000 0.458 276 Q N 0.603 120.468 119.800 0.109 0.000 2.079 276 Q HA -0.063 4.274 4.340 -0.005 0.000 0.200 276 Q C 2.436 178.474 176.000 0.063 0.000 0.974 276 Q CA 1.290 57.131 55.803 0.064 0.000 0.840 276 Q CB -0.147 28.611 28.738 0.033 0.000 0.898 276 Q HN 0.395 nan 8.270 nan 0.000 0.430 277 I N -0.141 120.474 120.570 0.076 0.000 2.163 277 I HA -0.320 3.847 4.170 -0.005 0.000 0.243 277 I C 1.916 178.046 176.117 0.021 0.000 1.085 277 I CA 1.479 62.795 61.300 0.027 0.000 1.347 277 I CB -0.370 37.621 38.000 -0.015 0.000 1.044 277 I HN 0.201 nan 8.210 nan 0.000 0.408 278 Y N 1.361 121.702 120.300 0.069 0.000 2.181 278 Y HA -0.279 4.270 4.550 -0.001 0.000 0.288 278 Y C 2.701 178.634 175.900 0.055 0.000 1.146 278 Y CA 1.908 60.047 58.100 0.065 0.000 1.164 278 Y CB -0.441 38.045 38.460 0.043 0.000 0.982 278 Y HN 0.352 nan 8.280 nan 0.000 0.515 279 E N -0.211 120.096 120.200 0.178 0.000 2.152 279 E HA -0.158 4.189 4.350 -0.005 0.000 0.192 279 E C 1.996 178.641 176.600 0.076 0.000 0.983 279 E CA 1.519 57.977 56.400 0.098 0.000 0.818 279 E CB -0.643 29.090 29.700 0.055 0.000 0.758 279 E HN 0.477 nan 8.360 nan 0.000 0.467 280 I N 1.357 121.967 120.570 0.067 0.000 2.142 280 I HA -0.264 3.903 4.170 -0.005 0.000 0.240 280 I C 2.635 178.919 176.117 0.279 0.000 1.078 280 I CA 1.087 62.446 61.300 0.098 0.000 1.343 280 I CB -0.246 37.748 38.000 -0.009 0.000 1.046 280 I HN 0.142 nan 8.210 nan 0.000 0.405 281 L N 0.520 121.903 121.223 0.267 0.000 2.079 281 L HA -0.243 4.094 4.340 -0.005 0.000 0.210 281 L C 2.573 179.605 176.870 0.270 0.000 1.081 281 L CA 1.301 56.378 54.840 0.395 0.000 0.752 281 L CB -0.540 41.705 42.059 0.310 0.000 0.896 281 L HN 0.217 nan 8.230 nan 0.000 0.433 282 K N 0.918 121.401 120.400 0.138 0.000 2.097 282 K HA -0.117 4.200 4.320 -0.005 0.000 0.205 282 K C 1.822 178.424 176.600 0.004 0.000 1.050 282 K CA 1.330 57.641 56.287 0.041 0.000 0.938 282 K CB -0.197 32.330 32.500 0.044 0.000 0.718 282 K HN 0.194 nan 8.250 nan 0.000 0.442 283 I N -0.321 120.249 120.570 -0.000 0.000 2.315 283 I HA -0.248 3.919 4.170 -0.005 0.000 0.248 283 I C 1.429 177.370 176.117 -0.292 0.000 1.117 283 I CA 1.062 62.271 61.300 -0.153 0.000 1.404 283 I CB -0.144 37.733 38.000 -0.206 0.000 1.071 283 I HN 0.162 nan 8.210 nan 0.000 0.419 284 Y N 0.319 120.669 120.300 0.082 0.000 2.314 284 Y HA -0.197 4.350 4.550 -0.005 0.000 0.293 284 Y C 2.678 178.697 175.900 0.199 0.000 1.129 284 Y CA 1.144 59.315 58.100 0.118 0.000 1.201 284 Y CB -0.324 38.251 38.460 0.190 0.000 0.999 284 Y HN 0.196 nan 8.280 nan 0.000 0.541 285 Q N 0.338 120.228 119.800 0.150 0.000 2.124 285 Q HA -0.171 4.166 4.340 -0.005 0.000 0.202 285 Q C 1.659 177.649 176.000 -0.016 0.000 0.977 285 Q CA 1.440 57.185 55.803 -0.097 0.000 0.850 285 Q CB -0.168 28.352 28.738 -0.364 0.000 0.901 285 Q HN 0.517 nan 8.270 nan 0.000 0.429 286 L N 0.076 121.275 121.223 -0.039 0.000 2.509 286 L HA 0.119 4.456 4.340 -0.005 0.000 0.222 286 L C 1.235 178.067 176.870 -0.063 0.000 1.123 286 L CA -0.287 54.524 54.840 -0.049 0.000 0.856 286 L CB -0.041 41.975 42.059 -0.071 0.000 0.985 286 L HN 0.256 nan 8.230 nan 0.000 0.456 287 M N 0.223 119.755 119.600 -0.113 0.000 2.167 287 M HA -0.018 4.459 4.480 -0.005 0.000 0.300 287 M C 0.075 176.282 176.300 -0.154 0.000 1.171 287 M CA 0.200 55.367 55.300 -0.223 0.000 1.171 287 M CB 0.232 32.551 32.600 -0.468 0.000 1.396 287 M HN -0.124 nan 8.290 nan 0.000 0.466 288 D N 0.040 120.340 120.400 -0.167 0.000 2.411 288 D HA 0.103 4.740 4.640 -0.005 0.000 0.225 288 D C 0.205 176.449 176.300 -0.094 0.000 1.156 288 D CA 0.021 53.982 54.000 -0.065 0.000 0.874 288 D CB 0.327 41.111 40.800 -0.027 0.000 1.034 288 D HN 0.436 nan 8.370 nan 0.000 0.502 289 H N 2.061 121.186 119.070 0.092 0.000 2.517 289 H HA 0.036 4.589 4.556 -0.006 0.000 0.282 289 H C 1.683 177.044 175.328 0.054 0.000 1.023 289 H CA 0.388 56.501 56.048 0.108 0.000 1.169 289 H CB 0.375 30.193 29.762 0.094 0.000 1.454 289 H HN 0.464 nan 8.280 nan 0.000 0.556 290 S N 0.628 116.400 115.700 0.120 0.000 2.465 290 S HA -0.120 4.347 4.470 -0.005 0.000 0.241 290 S C 1.298 175.928 174.600 0.049 0.000 1.000 290 S CA 0.838 59.084 58.200 0.077 0.000 0.964 290 S CB -0.027 63.205 63.200 0.052 0.000 0.763 290 S HN 0.341 nan 8.310 nan 0.000 0.512 291 N N 0.656 119.376 118.700 0.034 0.000 2.235 291 N HA 0.264 5.001 4.740 -0.005 0.000 0.209 291 N C -0.439 175.060 175.510 -0.018 0.000 1.122 291 N CA 0.174 53.226 53.050 0.003 0.000 0.845 291 N CB 0.328 38.808 38.487 -0.011 0.000 1.004 291 N HN 0.440 nan 8.380 nan 0.000 0.499 292 M N -0.092 119.515 119.600 0.012 0.000 2.598 292 M HA 0.289 4.766 4.480 -0.005 0.000 0.317 292 M C 0.419 176.725 176.300 0.010 0.000 1.201 292 M CA -0.360 54.932 55.300 -0.013 0.000 0.971 292 M CB 1.341 33.965 32.600 0.040 0.000 1.657 292 M HN -0.212 nan 8.290 nan 0.000 0.470 293 D N -0.013 120.373 120.400 -0.023 0.000 2.417 293 D HA 0.180 4.817 4.640 -0.005 0.000 0.207 293 D C -0.003 176.315 176.300 0.029 0.000 1.075 293 D CA 0.459 54.464 54.000 0.009 0.000 0.851 293 D CB 0.942 41.744 40.800 0.003 0.000 0.976 293 D HN 0.551 nan 8.370 nan 0.000 0.505 294 C N -0.198 119.131 119.300 0.049 0.000 3.321 294 C HA 0.688 5.145 4.460 -0.005 0.000 0.329 294 C C -2.135 172.978 174.990 0.204 0.000 1.394 294 C CA -0.919 58.167 59.018 0.113 0.000 1.291 294 C CB 1.095 28.995 27.740 0.267 0.000 1.606 294 C HN 0.066 nan 8.230 nan 0.000 0.463 295 F N 3.447 123.345 119.950 -0.087 0.000 2.573 295 F HA 0.831 5.355 4.527 -0.005 0.000 0.316 295 F C -1.233 174.324 175.800 -0.405 0.000 1.148 295 F CA -1.001 56.890 58.000 -0.182 0.000 0.940 295 F CB 1.069 39.862 39.000 -0.345 0.000 1.214 295 F HN 0.553 nan 8.300 nan 0.000 0.448 296 I N 5.742 125.631 120.570 -1.135 0.000 2.569 296 I HA 0.460 4.627 4.170 -0.005 0.000 0.296 296 I C -1.221 173.981 176.117 -1.525 0.000 1.028 296 I CA -0.955 59.577 61.300 -1.280 0.000 1.082 296 I CB 1.997 39.286 38.000 -1.185 0.000 1.264 296 I HN 0.754 nan 8.210 nan 0.000 0.429 297 C N 6.405 124.919 119.300 -1.311 0.000 2.432 297 C HA 0.645 5.102 4.460 -0.005 0.000 0.334 297 C C -0.337 174.406 174.990 -0.411 0.000 1.155 297 C CA -0.439 58.057 59.018 -0.871 0.000 1.335 297 C CB -0.484 26.770 27.740 -0.811 0.000 1.964 297 C HN 0.900 nan 8.230 nan 0.000 0.444 298 C N 6.249 125.409 119.300 -0.234 0.000 2.329 298 C HA 0.674 5.131 4.460 -0.005 0.000 0.329 298 C C -0.113 174.896 174.990 0.033 0.000 1.275 298 C CA -0.478 58.526 59.018 -0.024 0.000 1.726 298 C CB -0.024 27.716 27.740 -0.001 0.000 2.291 298 C HN 0.807 nan 8.230 nan 0.000 0.514 299 I N 3.809 124.436 120.570 0.095 0.000 2.439 299 I HA 0.392 4.559 4.170 -0.005 0.000 0.285 299 I C -0.770 175.411 176.117 0.107 0.000 1.021 299 I CA -0.193 61.165 61.300 0.097 0.000 1.091 299 I CB 1.055 39.115 38.000 0.100 0.000 1.242 299 I HN 0.437 nan 8.210 nan 0.000 0.439 300 L N 5.981 127.263 121.223 0.098 0.000 2.298 300 L HA 0.700 5.037 4.340 -0.005 0.000 0.284 300 L C -0.039 176.894 176.870 0.105 0.000 1.013 300 L CA -0.134 54.760 54.840 0.090 0.000 0.824 300 L CB 1.491 43.595 42.059 0.074 0.000 1.221 300 L HN 0.640 nan 8.230 nan 0.000 0.418 301 S N 0.562 116.319 115.700 0.094 0.000 2.669 301 S HA 0.416 4.882 4.470 -0.005 0.000 0.266 301 S C -1.310 173.312 174.600 0.037 0.000 1.149 301 S CA -0.721 57.583 58.200 0.173 0.000 0.842 301 S CB 1.170 64.538 63.200 0.281 0.000 1.160 301 S HN 0.601 nan 8.310 nan 0.000 0.487 302 H N -0.072 119.092 119.070 0.156 0.000 2.547 302 H HA 0.660 5.213 4.556 -0.005 0.000 0.362 302 H C 0.588 176.064 175.328 0.247 0.000 1.181 302 H CA 0.814 56.875 56.048 0.021 0.000 1.376 302 H CB 1.165 30.756 29.762 -0.285 0.000 1.488 302 H HN 0.893 nan 8.280 nan 0.000 0.583 303 G N 0.310 109.324 108.800 0.355 0.000 2.663 303 G HA2 0.330 4.286 3.960 -0.005 0.000 0.299 303 G HA3 0.330 4.286 3.960 -0.005 0.000 0.299 303 G C -1.340 173.577 174.900 0.028 0.000 1.372 303 G CA -0.321 44.825 45.100 0.078 0.000 0.781 303 G HN 0.543 nan 8.290 nan 0.000 0.491 304 D N -1.031 119.280 120.400 -0.149 0.000 2.825 304 D HA 0.270 4.907 4.640 -0.005 0.000 0.327 304 D C -0.575 175.684 176.300 -0.069 0.000 1.277 304 D CA -0.622 53.334 54.000 -0.072 0.000 0.950 304 D CB 1.460 42.208 40.800 -0.087 0.000 1.438 304 D HN 0.329 nan 8.370 nan 0.000 0.526 305 K N 0.543 120.915 120.400 -0.047 0.000 2.365 305 K HA 0.227 4.543 4.320 -0.005 0.000 0.268 305 K C 0.914 177.475 176.600 -0.064 0.000 1.173 305 K CA 1.192 57.453 56.287 -0.043 0.000 1.204 305 K CB -0.535 31.935 32.500 -0.050 0.000 0.832 305 K HN 0.644 nan 8.250 nan 0.000 0.481 306 G N 2.796 111.578 108.800 -0.031 0.000 2.186 306 G HA2 -0.298 3.659 3.960 -0.005 0.000 0.266 306 G HA3 -0.298 3.659 3.960 -0.005 0.000 0.266 306 G C 0.196 175.088 174.900 -0.014 0.000 0.982 306 G CA 1.026 46.083 45.100 -0.071 0.000 0.670 306 G HN 0.765 nan 8.290 nan 0.000 0.533 307 I N -2.598 117.948 120.570 -0.039 0.000 3.191 307 I HA 0.876 5.043 4.170 -0.005 0.000 0.313 307 I C -0.332 175.713 176.117 -0.120 0.000 1.193 307 I CA -2.202 59.052 61.300 -0.078 0.000 0.968 307 I CB 2.045 39.951 38.000 -0.155 0.000 1.262 307 I HN 0.206 nan 8.210 nan 0.000 0.456 308 I N 0.413 120.926 120.570 -0.096 0.000 2.646 308 I HA 0.577 4.744 4.170 -0.005 0.000 0.299 308 I C -1.493 174.602 176.117 -0.037 0.000 1.036 308 I CA -0.613 60.657 61.300 -0.050 0.000 1.074 308 I CB 1.586 39.615 38.000 0.049 0.000 1.258 308 I HN 0.482 nan 8.210 nan 0.000 0.430 309 Y N 2.828 123.229 120.300 0.168 0.000 2.310 309 Y HA 0.705 5.252 4.550 -0.006 0.000 0.326 309 Y C 1.073 177.122 175.900 0.247 0.000 1.151 309 Y CA -0.123 58.104 58.100 0.213 0.000 1.195 309 Y CB 1.629 40.247 38.460 0.263 0.000 1.210 309 Y HN 0.877 nan 8.280 nan 0.000 0.483 310 G N 0.026 109.050 108.800 0.373 0.000 2.562 310 G HA2 0.287 4.244 3.960 -0.005 0.000 0.275 310 G HA3 0.287 4.244 3.960 -0.005 0.000 0.275 310 G C 0.822 175.832 174.900 0.183 0.000 1.196 310 G CA -0.114 45.120 45.100 0.224 0.000 0.908 310 G HN 0.728 nan 8.290 nan 0.000 0.524 311 T N -1.660 112.858 114.554 -0.061 0.000 2.833 311 T HA -0.171 4.176 4.350 -0.005 0.000 0.269 311 T C 1.447 176.087 174.700 -0.100 0.000 1.054 311 T CA 1.594 63.470 62.100 -0.373 0.000 1.135 311 T CB -0.192 68.409 68.868 -0.445 0.000 0.869 311 T HN 0.549 nan 8.240 nan 0.000 0.466 312 D N 1.379 121.780 120.400 0.001 0.000 2.332 312 D HA 0.215 4.852 4.640 -0.005 0.000 0.244 312 D C 1.622 177.972 176.300 0.083 0.000 1.136 312 D CA 0.412 54.434 54.000 0.037 0.000 0.884 312 D CB -1.033 39.791 40.800 0.041 0.000 0.906 312 D HN 0.586 nan 8.370 nan 0.000 0.520 313 G N -0.543 108.337 108.800 0.133 0.000 2.220 313 G HA2 -0.335 3.622 3.960 -0.005 0.000 0.269 313 G HA3 -0.335 3.622 3.960 -0.005 0.000 0.269 313 G C 0.378 175.415 174.900 0.229 0.000 0.977 313 G CA 0.280 45.455 45.100 0.125 0.000 0.634 313 G HN 0.438 nan 8.290 nan 0.000 0.539 314 Q N 0.855 120.786 119.800 0.218 0.000 2.443 314 Q HA 0.458 4.795 4.340 -0.005 0.000 0.232 314 Q C 0.581 176.751 176.000 0.284 0.000 1.026 314 Q CA 0.309 56.241 55.803 0.215 0.000 0.924 314 Q CB 0.547 29.378 28.738 0.154 0.000 1.256 314 Q HN 0.723 nan 8.270 nan 0.000 0.519 315 E N -0.145 120.176 120.200 0.201 0.000 2.202 315 E HA 0.688 5.035 4.350 -0.005 0.000 0.272 315 E C -1.196 175.490 176.600 0.144 0.000 0.951 315 E CA -0.831 55.640 56.400 0.119 0.000 0.813 315 E CB 1.771 31.488 29.700 0.028 0.000 1.151 315 E HN 0.532 nan 8.360 nan 0.000 0.398 316 A N 3.441 126.325 122.820 0.106 0.000 2.457 316 A HA 0.477 4.794 4.320 -0.005 0.000 0.283 316 A C -2.651 174.975 177.584 0.071 0.000 1.166 316 A CA -1.655 50.481 52.037 0.164 0.000 0.740 316 A CB 0.829 19.888 19.000 0.099 0.000 1.181 316 A HN 0.299 nan 8.150 nan 0.000 0.446 317 P HA 0.156 nan 4.420 nan 0.000 0.267 317 P C 1.010 178.349 177.300 0.064 0.000 1.205 317 P CA -0.086 63.050 63.100 0.060 0.000 0.765 317 P CB 0.538 32.286 31.700 0.079 0.000 0.828 318 I N 2.207 122.819 120.570 0.069 0.000 2.194 318 I HA -0.318 3.849 4.170 -0.005 0.000 0.246 318 I C 2.020 178.157 176.117 0.033 0.000 1.093 318 I CA 1.750 63.091 61.300 0.068 0.000 1.355 318 I CB -0.522 37.598 38.000 0.200 0.000 1.046 318 I HN 0.437 nan 8.210 nan 0.000 0.413 319 Y N 2.082 122.359 120.300 -0.039 0.000 2.207 319 Y HA -0.274 4.273 4.550 -0.006 0.000 0.287 319 Y C 2.474 178.340 175.900 -0.058 0.000 1.156 319 Y CA 1.604 59.657 58.100 -0.078 0.000 1.182 319 Y CB -0.048 38.354 38.460 -0.097 0.000 0.979 319 Y HN 0.161 nan 8.280 nan 0.000 0.521 320 E N 0.190 120.436 120.200 0.076 0.000 2.204 320 E HA -0.149 4.198 4.350 -0.005 0.000 0.194 320 E C 2.234 178.819 176.600 -0.025 0.000 0.989 320 E CA 1.132 57.571 56.400 0.065 0.000 0.824 320 E CB -0.328 29.504 29.700 0.220 0.000 0.756 320 E HN 0.561 nan 8.360 nan 0.000 0.477 321 L N 0.689 121.861 121.223 -0.084 0.000 2.049 321 L HA -0.096 4.241 4.340 -0.005 0.000 0.203 321 L C 2.758 179.620 176.870 -0.014 0.000 1.074 321 L CA 1.718 56.514 54.840 -0.073 0.000 0.749 321 L CB -1.067 40.934 42.059 -0.097 0.000 0.907 321 L HN 0.181 nan 8.230 nan 0.000 0.439 322 T N -2.711 111.672 114.554 -0.285 0.000 2.821 322 T HA -0.146 4.201 4.350 -0.005 0.000 0.267 322 T C 1.934 176.591 174.700 -0.071 0.000 1.046 322 T CA 1.234 63.099 62.100 -0.392 0.000 1.139 322 T CB -0.625 67.790 68.868 -0.755 0.000 0.871 322 T HN 0.390 nan 8.240 nan 0.000 0.454 323 S N 1.223 116.692 115.700 -0.385 0.000 2.595 323 S HA -0.052 4.415 4.470 -0.005 0.000 0.235 323 S C 1.899 176.431 174.600 -0.112 0.000 0.974 323 S CA 0.369 58.342 58.200 -0.377 0.000 0.942 323 S CB -0.670 62.093 63.200 -0.728 0.000 0.766 323 S HN 0.644 nan 8.310 nan 0.000 0.536 324 Q N -0.341 119.418 119.800 -0.067 0.000 2.472 324 Q HA 0.156 4.493 4.340 -0.005 0.000 0.208 324 Q C -0.025 175.700 176.000 -0.458 0.000 0.958 324 Q CA 0.678 56.316 55.803 -0.276 0.000 0.932 324 Q CB -0.146 28.330 28.738 -0.437 0.000 1.007 324 Q HN 0.737 nan 8.270 nan 0.000 0.508 325 F N 0.243 120.330 119.950 0.229 0.000 2.772 325 F HA 0.116 4.641 4.527 -0.004 0.000 0.302 325 F C 0.887 176.867 175.800 0.300 0.000 1.136 325 F CA -0.564 57.583 58.000 0.244 0.000 1.322 325 F CB 0.141 39.324 39.000 0.305 0.000 0.967 325 F HN -0.141 nan 8.300 nan 0.000 0.513 326 T N -2.617 112.162 114.554 0.375 0.000 2.748 326 T HA 0.227 4.574 4.350 -0.005 0.000 0.304 326 T C 1.708 176.524 174.700 0.194 0.000 1.041 326 T CA -0.013 62.292 62.100 0.342 0.000 1.033 326 T CB 1.211 70.194 68.868 0.192 0.000 0.995 326 T HN 0.294 nan 8.240 nan 0.000 0.536 327 G N -0.083 108.817 108.800 0.166 0.000 2.422 327 G HA2 -0.133 3.824 3.960 -0.005 0.000 0.218 327 G HA3 -0.133 3.824 3.960 -0.005 0.000 0.218 327 G C 1.300 176.245 174.900 0.076 0.000 1.146 327 G CA 0.700 45.862 45.100 0.104 0.000 0.769 327 G HN 0.620 nan 8.290 nan 0.000 0.547 328 L N 0.509 121.776 121.223 0.073 0.000 2.017 328 L HA 0.078 4.415 4.340 -0.005 0.000 0.208 328 L C 2.655 179.543 176.870 0.030 0.000 1.073 328 L CA 1.876 56.744 54.840 0.047 0.000 0.745 328 L CB -0.410 41.675 42.059 0.044 0.000 0.894 328 L HN 0.150 nan 8.230 nan 0.000 0.432 329 K N -2.115 118.301 120.400 0.025 0.000 2.228 329 K HA 0.009 4.326 4.320 -0.005 0.000 0.202 329 K C 0.507 177.092 176.600 -0.026 0.000 1.051 329 K CA 0.795 57.073 56.287 -0.015 0.000 0.960 329 K CB -0.019 32.451 32.500 -0.050 0.000 0.743 329 K HN 0.328 nan 8.250 nan 0.000 0.458 330 C N 1.766 121.073 119.300 0.011 0.000 3.328 330 C HA 0.354 4.811 4.460 -0.005 0.000 0.230 330 C C -2.137 172.883 174.990 0.049 0.000 1.232 330 C CA -2.089 56.944 59.018 0.025 0.000 1.431 330 C CB 0.210 27.973 27.740 0.039 0.000 1.818 330 C HN 0.167 nan 8.230 nan 0.000 0.484 331 P HA -0.145 nan 4.420 nan 0.000 0.217 331 P C 1.601 178.936 177.300 0.058 0.000 1.148 331 P CA 1.860 64.990 63.100 0.050 0.000 0.828 331 P CB 0.091 31.816 31.700 0.042 0.000 0.783 332 S N -1.912 113.836 115.700 0.080 0.000 2.603 332 S HA 0.027 4.494 4.470 -0.005 0.000 0.229 332 S C 1.403 176.056 174.600 0.089 0.000 0.972 332 S CA 0.567 58.828 58.200 0.103 0.000 0.935 332 S CB -1.050 62.241 63.200 0.152 0.000 0.769 332 S HN 0.122 nan 8.310 nan 0.000 0.536 333 L N 0.641 121.881 121.223 0.028 0.000 2.858 333 L HA 0.457 4.794 4.340 -0.005 0.000 0.251 333 L C 0.973 177.835 176.870 -0.014 0.000 1.149 333 L CA -0.264 54.555 54.840 -0.036 0.000 0.955 333 L CB 0.069 42.030 42.059 -0.164 0.000 1.289 333 L HN 0.312 nan 8.230 nan 0.000 0.542 334 A N 0.173 123.008 122.820 0.025 0.000 2.524 334 A HA 0.400 4.717 4.320 -0.005 0.000 0.250 334 A C 1.447 179.059 177.584 0.047 0.000 1.078 334 A CA 0.884 52.946 52.037 0.041 0.000 0.761 334 A CB -0.224 18.808 19.000 0.054 0.000 1.012 334 A HN 0.603 nan 8.150 nan 0.000 0.500 335 G N 1.894 110.729 108.800 0.059 0.000 2.179 335 G HA2 -0.233 3.724 3.960 -0.005 0.000 0.260 335 G HA3 -0.233 3.724 3.960 -0.005 0.000 0.260 335 G C 0.172 175.134 174.900 0.105 0.000 0.977 335 G CA 0.837 45.994 45.100 0.096 0.000 0.641 335 G HN 0.886 nan 8.290 nan 0.000 0.533 336 K N 1.269 121.674 120.400 0.008 0.000 2.203 336 K HA 0.545 4.862 4.320 -0.005 0.000 0.251 336 K C -2.671 173.775 176.600 -0.256 0.000 0.944 336 K CA -2.188 54.055 56.287 -0.074 0.000 0.829 336 K CB 2.586 35.062 32.500 -0.041 0.000 1.125 336 K HN 0.011 nan 8.250 nan 0.000 0.430 337 P HA 0.044 nan 4.420 nan 0.000 0.271 337 P C -1.272 175.816 177.300 -0.353 0.000 1.220 337 P CA -0.070 62.690 63.100 -0.567 0.000 0.768 337 P CB 0.509 31.718 31.700 -0.817 0.000 0.848 338 K N 2.383 122.541 120.400 -0.403 0.000 2.394 338 K HA 0.469 4.786 4.320 -0.005 0.000 0.260 338 K C -0.804 175.552 176.600 -0.407 0.000 0.967 338 K CA -0.848 55.186 56.287 -0.423 0.000 0.855 338 K CB 1.679 33.869 32.500 -0.517 0.000 1.101 338 K HN 0.196 nan 8.250 nan 0.000 0.433 339 V N 4.610 124.148 119.914 -0.626 0.000 2.448 339 V HA 0.481 4.598 4.120 -0.005 0.000 0.295 339 V C -0.868 174.602 176.094 -1.040 0.000 1.025 339 V CA -0.806 61.109 62.300 -0.640 0.000 0.859 339 V CB 0.641 32.147 31.823 -0.528 0.000 0.988 339 V HN 0.543 nan 8.190 nan 0.000 0.431 340 F N 4.373 123.982 119.950 -0.568 0.000 2.482 340 F HA 0.714 5.238 4.527 -0.005 0.000 0.331 340 F C -0.534 174.916 175.800 -0.584 0.000 1.115 340 F CA -0.603 57.112 58.000 -0.475 0.000 0.955 340 F CB 1.822 40.695 39.000 -0.212 0.000 1.136 340 F HN 0.279 nan 8.300 nan 0.000 0.452 341 F N 3.964 123.957 119.950 0.070 0.000 2.477 341 F HA 0.591 5.115 4.527 -0.005 0.000 0.335 341 F C -0.382 175.497 175.800 0.131 0.000 1.130 341 F CA -1.155 56.922 58.000 0.128 0.000 0.948 341 F CB 1.499 40.549 39.000 0.083 0.000 1.154 341 F HN 0.197 nan 8.300 nan 0.000 0.439 342 I N 3.246 124.000 120.570 0.306 0.000 2.418 342 I HA 0.283 4.450 4.170 -0.005 0.000 0.287 342 I C -0.877 175.326 176.117 0.143 0.000 1.008 342 I CA -0.964 60.440 61.300 0.172 0.000 1.104 342 I CB 1.968 40.012 38.000 0.073 0.000 1.264 342 I HN 0.398 nan 8.210 nan 0.000 0.438 343 Q N 6.432 126.326 119.800 0.156 0.000 2.340 343 Q HA 0.828 5.165 4.340 -0.005 0.000 0.259 343 Q C -1.228 174.798 176.000 0.042 0.000 0.964 343 Q CA -0.311 55.566 55.803 0.124 0.000 0.900 343 Q CB 1.542 30.380 28.738 0.165 0.000 1.228 343 Q HN 0.783 nan 8.270 nan 0.000 0.449 344 A N 2.343 125.157 122.820 -0.010 0.000 2.522 344 A HA 0.521 4.838 4.320 -0.005 0.000 0.291 344 A C -1.098 176.462 177.584 -0.040 0.000 1.039 344 A CA -0.715 51.314 52.037 -0.014 0.000 0.643 344 A CB 0.309 19.326 19.000 0.029 0.000 1.310 344 A HN 0.720 nan 8.150 nan 0.000 0.436 345 C N 0.205 119.499 119.300 -0.011 0.000 2.422 345 C HA 0.634 5.091 4.460 -0.005 0.000 0.364 345 C C 0.832 175.816 174.990 -0.010 0.000 1.251 345 C CA -0.082 58.916 59.018 -0.033 0.000 2.441 345 C CB 1.012 28.748 27.740 -0.007 0.000 2.393 345 C HN 0.752 nan 8.230 nan 0.000 0.606 346 Q N 0.648 120.436 119.800 -0.020 0.000 2.110 346 Q HA 0.345 4.682 4.340 -0.005 0.000 0.232 346 Q C 0.312 176.309 176.000 -0.006 0.000 0.810 346 Q CA 0.209 56.013 55.803 0.001 0.000 1.083 346 Q CB 1.041 29.798 28.738 0.032 0.000 1.193 346 Q HN 1.121 nan 8.270 nan 0.000 0.471 347 G N 1.128 109.923 108.800 -0.007 0.000 2.351 347 G HA2 0.063 4.020 3.960 -0.005 0.000 0.279 347 G HA3 0.063 4.020 3.960 -0.005 0.000 0.279 347 G C -1.257 173.636 174.900 -0.012 0.000 1.297 347 G CA -0.089 45.005 45.100 -0.011 0.000 0.886 347 G HN 0.137 nan 8.290 nan 0.000 0.493 348 D N -1.244 119.138 120.400 -0.029 0.000 2.500 348 D HA 0.136 4.773 4.640 -0.005 0.000 0.217 348 D C 0.386 176.623 176.300 -0.104 0.000 1.159 348 D CA -0.281 53.705 54.000 -0.023 0.000 0.828 348 D CB 0.046 40.842 40.800 -0.008 0.000 1.039 348 D HN 0.451 nan 8.370 nan 0.000 0.512 349 N N 0.777 119.393 118.700 -0.140 0.000 2.475 349 N HA 0.163 4.900 4.740 -0.005 0.000 0.267 349 N C -1.030 174.392 175.510 -0.147 0.000 1.169 349 N CA -0.496 52.408 53.050 -0.244 0.000 0.947 349 N CB 0.334 38.734 38.487 -0.145 0.000 1.061 349 N HN 0.133 nan 8.380 nan 0.000 0.466 350 Y N 0.829 121.138 120.300 0.015 0.000 2.485 350 Y HA 0.502 5.049 4.550 -0.005 0.000 0.345 350 Y C -0.121 175.817 175.900 0.064 0.000 0.998 350 Y CA -1.203 56.924 58.100 0.044 0.000 1.059 350 Y CB 0.788 39.291 38.460 0.071 0.000 1.234 350 Y HN 0.461 nan 8.280 nan 0.000 0.461 375 T N 0.574 114.932 114.554 -0.326 0.000 2.855 375 T HA 0.152 4.499 4.350 -0.005 0.000 0.314 375 T C 0.570 175.004 174.700 -0.443 0.000 1.077 375 T CA 0.294 62.143 62.100 -0.419 0.000 1.095 375 T CB 0.588 69.135 68.868 -0.535 0.000 0.987 375 T HN 0.290 nan 8.240 nan 0.000 0.546 376 R N 1.940 122.252 120.500 -0.312 0.000 2.509 376 R HA 0.135 4.472 4.340 -0.005 0.000 0.300 376 R C 0.329 176.683 176.300 0.091 0.000 0.985 376 R CA -0.121 55.907 56.100 -0.119 0.000 1.092 376 R CB 0.111 30.362 30.300 -0.082 0.000 1.237 376 R HN 0.849 nan 8.270 nan 0.000 0.546 377 Y N -0.281 120.049 120.300 0.049 0.000 3.062 377 Y HA -0.398 4.149 4.550 -0.005 0.000 0.481 377 Y C 0.746 176.671 175.900 0.042 0.000 1.129 377 Y CA 1.469 59.607 58.100 0.064 0.000 2.748 377 Y CB -1.357 37.102 38.460 -0.003 0.000 0.834 377 Y HN 0.237 nan 8.280 nan 0.000 0.534 378 I N -3.781 116.900 120.570 0.185 0.000 3.174 378 I HA 0.741 4.908 4.170 -0.005 0.000 0.313 378 I C -2.809 173.240 176.117 -0.113 0.000 1.155 378 I CA -2.595 58.610 61.300 -0.157 0.000 0.977 378 I CB 2.303 40.184 38.000 -0.197 0.000 1.248 378 I HN -0.388 nan 8.210 nan 0.000 0.453 379 P HA 0.175 nan 4.420 nan 0.000 0.273 379 P C -0.540 176.690 177.300 -0.117 0.000 1.250 379 P CA -0.125 62.836 63.100 -0.232 0.000 0.793 379 P CB 0.521 31.947 31.700 -0.456 0.000 1.011 380 D N -0.639 119.759 120.400 -0.004 0.000 2.349 380 D HA -0.021 4.616 4.640 -0.005 0.000 0.215 380 D C 0.536 176.883 176.300 0.078 0.000 1.016 380 D CA 0.491 54.509 54.000 0.031 0.000 0.870 380 D CB 0.284 41.102 40.800 0.029 0.000 0.917 380 D HN 0.598 nan 8.370 nan 0.000 0.524 381 E N 0.766 121.027 120.200 0.102 0.000 2.392 381 E HA 0.399 4.746 4.350 -0.005 0.000 0.259 381 E C -0.011 176.758 176.600 0.283 0.000 1.108 381 E CA -0.708 55.799 56.400 0.178 0.000 0.916 381 E CB 1.169 30.989 29.700 0.200 0.000 0.989 381 E HN -0.132 nan 8.360 nan 0.000 0.432 382 A N 2.015 124.985 122.820 0.251 0.000 2.366 382 A HA 0.124 4.441 4.320 -0.005 0.000 0.250 382 A C 0.115 177.886 177.584 0.312 0.000 1.099 382 A CA 0.297 52.497 52.037 0.272 0.000 0.794 382 A CB -0.117 19.007 19.000 0.206 0.000 1.056 382 A HN 0.890 nan 8.150 nan 0.000 0.499 383 D N -2.471 118.095 120.400 0.278 0.000 3.099 383 D HA -0.144 4.493 4.640 -0.005 0.000 0.213 383 D C -0.724 175.542 176.300 -0.057 0.000 1.121 383 D CA 1.333 55.403 54.000 0.117 0.000 0.951 383 D CB -1.925 38.879 40.800 0.006 0.000 1.102 383 D HN 0.361 nan 8.370 nan 0.000 0.423 384 F N 0.168 120.208 119.950 0.149 0.000 2.450 384 F HA 0.595 5.119 4.527 -0.005 0.000 0.332 384 F C 0.354 176.263 175.800 0.182 0.000 1.093 384 F CA -1.055 57.043 58.000 0.163 0.000 1.003 384 F CB 1.572 40.675 39.000 0.172 0.000 1.151 384 F HN -0.130 nan 8.300 nan 0.000 0.474 385 L N 5.460 126.860 121.223 0.296 0.000 2.406 385 L HA 0.665 5.002 4.340 -0.005 0.000 0.272 385 L C -2.053 174.916 176.870 0.164 0.000 0.980 385 L CA -0.804 54.160 54.840 0.207 0.000 0.831 385 L CB 1.583 43.643 42.059 0.001 0.000 1.253 385 L HN 0.508 nan 8.230 nan 0.000 0.406 386 L N 4.828 126.161 121.223 0.183 0.000 2.349 386 L HA 0.898 5.235 4.340 -0.005 0.000 0.278 386 L C -0.141 176.772 176.870 0.073 0.000 0.996 386 L CA -0.090 54.807 54.840 0.094 0.000 0.825 386 L CB 1.663 43.745 42.059 0.039 0.000 1.243 386 L HN 0.726 nan 8.230 nan 0.000 0.412 387 G N 6.212 115.058 108.800 0.076 0.000 2.377 387 G HA2 0.508 4.465 3.960 -0.005 0.000 0.316 387 G HA3 0.508 4.465 3.960 -0.005 0.000 0.316 387 G C -0.409 174.610 174.900 0.198 0.000 1.115 387 G CA -0.589 44.700 45.100 0.316 0.000 0.952 387 G HN 0.446 nan 8.290 nan 0.000 0.441 388 M N 2.322 121.879 119.600 -0.072 0.000 2.264 388 M HA 0.312 4.789 4.480 -0.005 0.000 0.352 388 M C 1.357 177.263 176.300 -0.656 0.000 1.173 388 M CA -0.886 54.242 55.300 -0.287 0.000 1.075 388 M CB 1.703 34.099 32.600 -0.340 0.000 1.621 388 M HN 0.522 nan 8.290 nan 0.000 0.457 389 A N 2.334 124.684 122.820 -0.783 0.000 2.067 389 A HA 0.015 4.332 4.320 -0.005 0.000 0.219 389 A C 1.044 178.368 177.584 -0.434 0.000 1.158 389 A CA 1.638 53.087 52.037 -0.979 0.000 0.661 389 A CB -0.054 18.714 19.000 -0.387 0.000 0.801 389 A HN 0.781 nan 8.150 nan 0.000 0.452 390 T N -1.886 112.498 114.554 -0.283 0.000 2.885 390 T HA 0.446 4.793 4.350 -0.005 0.000 0.322 390 T C -0.323 174.322 174.700 -0.092 0.000 1.387 390 T CA -0.085 61.929 62.100 -0.143 0.000 1.041 390 T CB 0.908 69.704 68.868 -0.119 0.000 1.287 390 T HN 0.808 nan 8.240 nan 0.000 0.491 391 V N 2.656 122.551 119.914 -0.033 0.000 3.484 391 V HA 0.422 4.539 4.120 -0.005 0.000 0.304 391 V C 1.006 177.122 176.094 0.036 0.000 1.116 391 V CA -0.794 61.514 62.300 0.013 0.000 1.187 391 V CB 0.010 31.852 31.823 0.031 0.000 1.062 391 V HN 0.923 nan 8.190 nan 0.000 0.489 392 N N 2.306 121.066 118.700 0.100 0.000 2.415 392 N HA 0.118 4.855 4.740 -0.005 0.000 0.248 392 N C 0.679 176.208 175.510 0.031 0.000 1.271 392 N CA 0.853 53.966 53.050 0.105 0.000 0.913 392 N CB -0.084 38.475 38.487 0.119 0.000 1.129 392 N HN 0.946 nan 8.380 nan 0.000 0.444 393 N N -1.456 117.250 118.700 0.010 0.000 2.967 393 N HA -0.200 4.537 4.740 -0.005 0.000 0.218 393 N C -0.629 174.864 175.510 -0.028 0.000 0.870 393 N CA 1.079 54.119 53.050 -0.016 0.000 1.030 393 N CB -1.750 36.724 38.487 -0.022 0.000 1.027 393 N HN 0.435 nan 8.380 nan 0.000 0.603 394 C N 0.355 119.640 119.300 -0.026 0.000 2.564 394 C HA 0.831 5.288 4.460 -0.005 0.000 0.381 394 C C 1.288 176.233 174.990 -0.076 0.000 1.297 394 C CA -0.769 58.222 59.018 -0.044 0.000 1.846 394 C CB 1.691 29.412 27.740 -0.031 0.000 2.198 394 C HN 0.238 nan 8.230 nan 0.000 0.507 395 V N 0.425 120.264 119.914 -0.125 0.000 3.096 395 V HA 0.910 5.027 4.120 -0.005 0.000 0.319 395 V C -0.123 175.733 176.094 -0.396 0.000 1.082 395 V CA -0.223 61.939 62.300 -0.231 0.000 1.022 395 V CB 1.384 33.045 31.823 -0.270 0.000 1.103 395 V HN 1.047 nan 8.190 nan 0.000 0.455 396 S N 0.105 115.522 115.700 -0.472 0.000 2.570 396 S HA 0.788 5.255 4.470 -0.005 0.000 0.286 396 S C -1.357 172.812 174.600 -0.718 0.000 1.099 396 S CA -0.678 57.214 58.200 -0.512 0.000 0.913 396 S CB 1.379 64.438 63.200 -0.236 0.000 1.085 396 S HN 0.674 nan 8.310 nan 0.000 0.480 397 Y N 0.633 120.640 120.300 -0.489 0.000 2.387 397 Y HA 0.682 5.229 4.550 -0.005 0.000 0.330 397 Y C 0.683 176.225 175.900 -0.597 0.000 1.133 397 Y CA -0.866 56.780 58.100 -0.757 0.000 1.152 397 Y CB 1.293 38.779 38.460 -1.623 0.000 1.215 397 Y HN 0.797 nan 8.280 nan 0.000 0.466 398 R N 2.778 123.152 120.500 -0.210 0.000 2.473 398 R HA 0.287 4.624 4.340 -0.005 0.000 0.303 398 R C -1.361 174.935 176.300 -0.006 0.000 1.002 398 R CA -0.603 55.450 56.100 -0.079 0.000 0.884 398 R CB 0.673 30.940 30.300 -0.055 0.000 1.173 398 R HN 0.721 nan 8.270 nan 0.000 0.464 399 N N 5.726 124.480 118.700 0.089 0.000 2.406 399 N HA 0.152 4.889 4.740 -0.005 0.000 0.251 399 N C -1.975 173.590 175.510 0.092 0.000 1.069 399 N CA -2.010 51.118 53.050 0.130 0.000 0.947 399 N CB 1.732 40.355 38.487 0.227 0.000 1.111 399 N HN 0.413 nan 8.380 nan 0.000 0.497 400 P HA -0.142 nan 4.420 nan 0.000 0.217 400 P C 0.478 177.817 177.300 0.065 0.000 1.148 400 P CA 1.421 64.560 63.100 0.064 0.000 0.834 400 P CB 0.324 32.059 31.700 0.058 0.000 0.783 401 A N -1.142 121.716 122.820 0.064 0.000 2.169 401 A HA 0.014 4.331 4.320 -0.005 0.000 0.210 401 A C 1.748 179.365 177.584 0.055 0.000 1.168 401 A CA 0.690 52.760 52.037 0.054 0.000 0.813 401 A CB -0.270 18.758 19.000 0.045 0.000 0.861 401 A HN 0.154 nan 8.150 nan 0.000 0.481 402 E N -1.285 118.959 120.200 0.072 0.000 2.514 402 E HA 0.395 4.742 4.350 -0.005 0.000 0.215 402 E C 0.802 177.451 176.600 0.081 0.000 0.946 402 E CA 0.226 56.668 56.400 0.071 0.000 1.038 402 E CB 0.757 30.506 29.700 0.082 0.000 1.069 402 E HN 0.594 nan 8.360 nan 0.000 0.503 403 G N 1.823 110.679 108.800 0.092 0.000 2.549 403 G HA2 -0.211 3.745 3.960 -0.005 0.000 0.404 403 G HA3 -0.211 3.745 3.960 -0.005 0.000 0.404 403 G C -0.007 174.971 174.900 0.130 0.000 1.292 403 G CA -0.505 44.648 45.100 0.088 0.000 0.935 403 G HN 0.133 nan 8.290 nan 0.000 0.512 404 T N -1.865 112.761 114.554 0.121 0.000 2.909 404 T HA 0.447 4.794 4.350 -0.005 0.000 0.289 404 T C 1.220 176.102 174.700 0.303 0.000 1.005 404 T CA 0.587 62.781 62.100 0.157 0.000 1.084 404 T CB 1.196 70.132 68.868 0.113 0.000 0.975 404 T HN 0.703 nan 8.240 nan 0.000 0.509 405 W N 0.539 121.906 121.300 0.112 0.000 2.333 405 W HA -0.079 4.578 4.660 -0.005 0.000 0.316 405 W C 2.202 178.789 176.519 0.114 0.000 1.215 405 W CA 0.742 58.150 57.345 0.106 0.000 1.278 405 W CB -1.561 27.988 29.460 0.149 0.000 1.154 405 W HN 0.935 nan 8.180 nan 0.000 0.486 406 Y N 0.701 121.160 120.300 0.265 0.000 2.089 406 Y HA -0.238 4.309 4.550 -0.005 0.000 0.282 406 Y C 2.352 178.292 175.900 0.066 0.000 1.139 406 Y CA 1.881 60.066 58.100 0.142 0.000 1.123 406 Y CB -0.877 37.648 38.460 0.107 0.000 0.980 406 Y HN -0.261 nan 8.280 nan 0.000 0.493 407 I N 0.468 121.028 120.570 -0.016 0.000 2.226 407 I HA -0.285 3.882 4.170 -0.005 0.000 0.245 407 I C 2.244 178.265 176.117 -0.161 0.000 1.100 407 I CA 1.375 62.570 61.300 -0.174 0.000 1.374 407 I CB -1.443 36.543 38.000 -0.024 0.000 1.057 407 I HN 0.383 nan 8.210 nan 0.000 0.413 408 Q N -0.080 119.694 119.800 -0.043 0.000 2.079 408 Q HA -0.150 4.187 4.340 -0.005 0.000 0.200 408 Q C 2.455 178.399 176.000 -0.092 0.000 0.974 408 Q CA 1.700 57.474 55.803 -0.047 0.000 0.840 408 Q CB -0.544 28.206 28.738 0.019 0.000 0.898 408 Q HN 0.443 nan 8.270 nan 0.000 0.430 409 S N 0.629 116.279 115.700 -0.083 0.000 2.368 409 S HA -0.125 4.342 4.470 -0.005 0.000 0.224 409 S C 1.937 176.429 174.600 -0.180 0.000 1.029 409 S CA 0.838 58.977 58.200 -0.100 0.000 0.988 409 S CB -0.168 63.007 63.200 -0.041 0.000 0.838 409 S HN 0.282 nan 8.310 nan 0.000 0.462 410 L N 1.651 122.681 121.223 -0.322 0.000 1.989 410 L HA -0.082 4.255 4.340 -0.005 0.000 0.211 410 L C 2.519 179.189 176.870 -0.333 0.000 1.071 410 L CA 2.142 56.732 54.840 -0.416 0.000 0.749 410 L CB -1.220 40.399 42.059 -0.734 0.000 0.890 410 L HN 0.468 nan 8.230 nan 0.000 0.431 411 C N -0.976 118.139 119.300 -0.310 0.000 2.429 411 C HA -0.140 4.317 4.460 -0.005 0.000 0.277 411 C C 2.756 177.617 174.990 -0.216 0.000 1.262 411 C CA 0.909 59.755 59.018 -0.287 0.000 1.733 411 C CB -0.839 26.760 27.740 -0.234 0.000 2.010 411 C HN 0.676 nan 8.230 nan 0.000 0.483 412 Q N 1.327 121.029 119.800 -0.163 0.000 2.084 412 Q HA -0.120 4.217 4.340 -0.005 0.000 0.202 412 Q C 2.287 178.220 176.000 -0.111 0.000 0.978 412 Q CA 2.128 57.859 55.803 -0.120 0.000 0.844 412 Q CB -0.377 28.306 28.738 -0.092 0.000 0.898 412 Q HN 0.622 nan 8.270 nan 0.000 0.426 413 S N -0.219 115.412 115.700 -0.116 0.000 2.368 413 S HA -0.034 4.433 4.470 -0.005 0.000 0.224 413 S C 1.807 176.352 174.600 -0.093 0.000 1.029 413 S CA 0.972 59.119 58.200 -0.087 0.000 0.988 413 S CB -0.240 62.916 63.200 -0.073 0.000 0.838 413 S HN 0.354 nan 8.310 nan 0.000 0.462 414 L N 1.003 122.143 121.223 -0.138 0.000 2.046 414 L HA -0.096 4.240 4.340 -0.005 0.000 0.208 414 L C 2.726 179.526 176.870 -0.116 0.000 1.077 414 L CA 1.268 56.032 54.840 -0.126 0.000 0.747 414 L CB -0.442 41.477 42.059 -0.234 0.000 0.896 414 L HN 0.219 nan 8.230 nan 0.000 0.432 415 R N 0.007 120.416 120.500 -0.150 0.000 2.081 415 R HA -0.161 4.176 4.340 -0.005 0.000 0.235 415 R C 2.144 178.400 176.300 -0.074 0.000 1.131 415 R CA 1.544 57.571 56.100 -0.121 0.000 0.960 415 R CB -0.233 29.988 30.300 -0.132 0.000 0.856 415 R HN 0.508 nan 8.270 nan 0.000 0.436 416 E N -0.310 119.850 120.200 -0.066 0.000 2.122 416 E HA -0.045 4.302 4.350 -0.005 0.000 0.190 416 E C 1.995 178.576 176.600 -0.031 0.000 0.977 416 E CA 0.476 56.850 56.400 -0.044 0.000 0.820 416 E CB 0.201 29.876 29.700 -0.042 0.000 0.770 416 E HN 0.154 nan 8.360 nan 0.000 0.462 417 R N 0.264 120.746 120.500 -0.031 0.000 2.156 417 R HA 0.120 4.457 4.340 -0.005 0.000 0.207 417 R C 2.264 178.561 176.300 -0.005 0.000 1.040 417 R CA 0.334 56.422 56.100 -0.019 0.000 1.013 417 R CB -0.957 29.330 30.300 -0.021 0.000 0.931 417 R HN 0.203 nan 8.270 nan 0.000 0.465 418 C N 1.442 120.745 119.300 0.005 0.000 2.413 418 C HA -0.042 4.415 4.460 -0.005 0.000 0.276 418 C C -0.514 174.499 174.990 0.039 0.000 1.248 418 C CA 0.633 59.676 59.018 0.041 0.000 1.742 418 C CB -1.159 26.636 27.740 0.092 0.000 2.017 418 C HN 0.276 nan 8.230 nan 0.000 0.481 419 P HA -0.079 nan 4.420 nan 0.000 0.225 419 P C 1.087 178.396 177.300 0.015 0.000 1.148 419 P CA 1.248 64.362 63.100 0.022 0.000 0.779 419 P CB -0.199 31.506 31.700 0.008 0.000 0.780 420 R N -1.655 118.850 120.500 0.008 0.000 2.317 420 R HA 0.306 4.643 4.340 -0.005 0.000 0.208 420 R C 1.248 177.550 176.300 0.004 0.000 0.914 420 R CA 0.609 56.710 56.100 0.003 0.000 1.060 420 R CB -0.374 29.924 30.300 -0.004 0.000 1.015 420 R HN 0.109 nan 8.270 nan 0.000 0.498 421 G N 1.174 109.980 108.800 0.011 0.000 2.159 421 G HA2 -0.237 3.720 3.960 -0.005 0.000 0.256 421 G HA3 -0.237 3.720 3.960 -0.005 0.000 0.256 421 G C -0.356 174.542 174.900 -0.004 0.000 0.977 421 G CA -0.051 45.054 45.100 0.008 0.000 0.652 421 G HN 0.294 nan 8.290 nan 0.000 0.531 422 D N 1.960 122.355 120.400 -0.009 0.000 2.382 422 D HA 0.285 4.922 4.640 -0.005 0.000 0.245 422 D C 0.803 177.080 176.300 -0.038 0.000 1.120 422 D CA 0.339 54.327 54.000 -0.021 0.000 0.890 422 D CB 0.825 41.613 40.800 -0.020 0.000 1.201 422 D HN 0.607 nan 8.370 nan 0.000 0.433 423 D N 1.551 121.921 120.400 -0.050 0.000 2.344 423 D HA -0.030 4.607 4.640 -0.005 0.000 0.244 423 D C 1.302 177.540 176.300 -0.103 0.000 1.134 423 D CA -0.595 53.354 54.000 -0.084 0.000 0.930 423 D CB 1.441 42.198 40.800 -0.071 0.000 1.175 423 D HN 0.067 nan 8.370 nan 0.000 0.437 424 I N 0.840 121.310 120.570 -0.166 0.000 2.361 424 I HA -0.226 3.941 4.170 -0.005 0.000 0.251 424 I C 2.345 178.410 176.117 -0.087 0.000 1.133 424 I CA 0.728 61.946 61.300 -0.137 0.000 1.413 424 I CB -1.004 36.855 38.000 -0.235 0.000 1.073 424 I HN 0.502 nan 8.210 nan 0.000 0.424 425 L N 0.033 121.173 121.223 -0.138 0.000 2.072 425 L HA -0.162 4.175 4.340 -0.005 0.000 0.205 425 L C 2.530 179.352 176.870 -0.080 0.000 1.079 425 L CA 1.345 56.081 54.840 -0.174 0.000 0.752 425 L CB -0.924 40.965 42.059 -0.284 0.000 0.906 425 L HN 0.193 nan 8.230 nan 0.000 0.436 426 T N 0.277 114.795 114.554 -0.060 0.000 2.788 426 T HA -0.151 4.196 4.350 -0.005 0.000 0.268 426 T C 1.924 176.616 174.700 -0.012 0.000 1.044 426 T CA 1.272 63.355 62.100 -0.029 0.000 1.139 426 T CB -0.186 68.665 68.868 -0.029 0.000 0.867 426 T HN 0.188 nan 8.240 nan 0.000 0.454 427 I N 0.688 121.248 120.570 -0.017 0.000 2.226 427 I HA -0.137 4.030 4.170 -0.005 0.000 0.245 427 I C 2.181 178.312 176.117 0.025 0.000 1.100 427 I CA 1.221 62.518 61.300 -0.004 0.000 1.374 427 I CB -0.352 37.639 38.000 -0.015 0.000 1.057 427 I HN 0.210 nan 8.210 nan 0.000 0.413 428 L N -0.125 121.124 121.223 0.042 0.000 2.191 428 L HA -0.180 4.157 4.340 -0.005 0.000 0.212 428 L C 2.499 179.438 176.870 0.115 0.000 1.103 428 L CA 1.218 56.120 54.840 0.102 0.000 0.769 428 L CB -0.758 41.377 42.059 0.127 0.000 0.908 428 L HN 0.256 nan 8.230 nan 0.000 0.438 429 T N -1.212 113.389 114.554 0.079 0.000 2.812 429 T HA -0.174 4.173 4.350 -0.005 0.000 0.264 429 T C 1.763 176.530 174.700 0.112 0.000 1.042 429 T CA 1.247 63.402 62.100 0.092 0.000 1.140 429 T CB -0.023 68.878 68.868 0.056 0.000 0.870 429 T HN 0.212 nan 8.240 nan 0.000 0.445 430 E N 1.168 121.419 120.200 0.084 0.000 2.110 430 E HA -0.091 4.256 4.350 -0.005 0.000 0.193 430 E C 2.040 178.733 176.600 0.155 0.000 0.988 430 E CA 0.919 57.385 56.400 0.110 0.000 0.804 430 E CB -0.616 29.119 29.700 0.057 0.000 0.745 430 E HN 0.264 nan 8.360 nan 0.000 0.458 431 V N 1.249 121.234 119.914 0.118 0.000 2.358 431 V HA -0.237 3.880 4.120 -0.005 0.000 0.246 431 V C 1.982 178.187 176.094 0.185 0.000 1.047 431 V CA 1.830 64.203 62.300 0.122 0.000 1.035 431 V CB -0.747 31.134 31.823 0.095 0.000 0.658 431 V HN 0.291 nan 8.190 nan 0.000 0.452 432 N N -0.402 118.421 118.700 0.205 0.000 2.061 432 N HA -0.232 4.505 4.740 -0.005 0.000 0.193 432 N C 1.714 177.344 175.510 0.200 0.000 1.030 432 N CA 1.930 55.101 53.050 0.202 0.000 0.856 432 N CB -0.527 38.069 38.487 0.182 0.000 1.023 432 N HN 0.640 nan 8.380 nan 0.000 0.424 433 Y N 1.717 122.059 120.300 0.070 0.000 2.133 433 Y HA -0.102 4.445 4.550 -0.005 0.000 0.287 433 Y C 2.161 178.080 175.900 0.032 0.000 1.134 433 Y CA 1.633 59.761 58.100 0.046 0.000 1.133 433 Y CB -0.372 38.106 38.460 0.030 0.000 0.987 433 Y HN 0.136 nan 8.280 nan 0.000 0.502 434 E N -0.731 119.459 120.200 -0.017 0.000 2.051 434 E HA -0.198 4.149 4.350 -0.005 0.000 0.192 434 E C 2.260 178.779 176.600 -0.134 0.000 0.991 434 E CA 1.777 58.092 56.400 -0.142 0.000 0.799 434 E CB -0.322 29.360 29.700 -0.029 0.000 0.748 434 E HN 0.327 nan 8.360 nan 0.000 0.449 435 V N 1.470 121.387 119.914 0.006 0.000 2.343 435 V HA -0.255 3.862 4.120 -0.005 0.000 0.247 435 V C 2.511 178.645 176.094 0.066 0.000 1.051 435 V CA 1.981 64.330 62.300 0.083 0.000 1.036 435 V CB -0.588 31.392 31.823 0.262 0.000 0.654 435 V HN 0.369 nan 8.190 nan 0.000 0.451 436 S N 0.269 115.999 115.700 0.050 0.000 2.469 436 S HA -0.152 4.315 4.470 -0.005 0.000 0.238 436 S C 1.507 176.076 174.600 -0.050 0.000 0.998 436 S CA 1.386 59.617 58.200 0.052 0.000 0.957 436 S CB -0.495 62.744 63.200 0.064 0.000 0.764 436 S HN 0.639 nan 8.310 nan 0.000 0.514 437 N N 1.407 119.994 118.700 -0.189 0.000 2.280 437 N HA 0.257 4.994 4.740 -0.005 0.000 0.192 437 N C -0.300 175.051 175.510 -0.266 0.000 1.109 437 N CA 0.220 53.123 53.050 -0.244 0.000 0.855 437 N CB 0.059 38.313 38.487 -0.388 0.000 0.974 437 N HN 0.522 nan 8.380 nan 0.000 0.482 446 K N 0.015 120.582 120.400 0.278 0.000 2.208 446 K HA 0.569 4.886 4.320 -0.005 0.000 0.247 446 K C -0.732 176.105 176.600 0.395 0.000 0.953 446 K CA -0.651 55.822 56.287 0.310 0.000 0.837 446 K CB 2.421 35.033 32.500 0.186 0.000 1.131 446 K HN 0.641 nan 8.250 nan 0.000 0.431 447 Q N 1.685 121.736 119.800 0.419 0.000 2.356 447 Q HA 0.473 4.809 4.340 -0.005 0.000 0.270 447 Q C -1.502 174.628 176.000 0.217 0.000 1.058 447 Q CA -0.776 55.219 55.803 0.320 0.000 0.802 447 Q CB 1.684 30.687 28.738 0.441 0.000 1.303 447 Q HN 0.425 nan 8.270 nan 0.000 0.444 448 M N 5.577 125.254 119.600 0.128 0.000 1.999 448 M HA 0.466 4.943 4.480 -0.005 0.000 0.299 448 M C -2.628 173.706 176.300 0.056 0.000 0.900 448 M CA -1.972 53.389 55.300 0.102 0.000 0.904 448 M CB 1.624 34.276 32.600 0.086 0.000 1.477 448 M HN 0.339 nan 8.290 nan 0.000 0.403 449 P HA 0.217 nan 4.420 nan 0.000 0.273 449 P C -1.750 175.558 177.300 0.012 0.000 1.250 449 P CA -0.296 62.790 63.100 -0.024 0.000 0.793 449 P CB 0.463 32.203 31.700 0.068 0.000 1.011 450 Q N 0.709 120.492 119.800 -0.029 0.000 2.371 450 Q HA 0.353 4.690 4.340 -0.005 0.000 0.244 450 Q C -2.940 173.092 176.000 0.054 0.000 0.882 450 Q CA -1.752 54.069 55.803 0.031 0.000 0.866 450 Q CB 1.500 30.243 28.738 0.008 0.000 1.399 450 Q HN 0.170 nan 8.270 nan 0.000 0.432 451 P HA 0.318 nan 4.420 nan 0.000 0.284 451 P C -1.208 176.287 177.300 0.324 0.000 1.253 451 P CA -0.194 63.067 63.100 0.268 0.000 0.800 451 P CB 1.552 33.446 31.700 0.324 0.000 0.961 452 T N 3.542 118.275 114.554 0.298 0.000 2.848 452 T HA 0.769 5.116 4.350 -0.005 0.000 0.285 452 T C -0.763 174.122 174.700 0.309 0.000 0.995 452 T CA -0.225 61.966 62.100 0.152 0.000 0.970 452 T CB 0.260 69.169 68.868 0.068 0.000 0.976 452 T HN 0.348 nan 8.240 nan 0.000 0.441 453 F N -0.898 119.111 119.950 0.098 0.000 2.741 453 F HA 0.637 5.161 4.527 -0.005 0.000 0.311 453 F C 0.277 176.161 175.800 0.141 0.000 1.149 453 F CA -1.127 56.951 58.000 0.131 0.000 0.930 453 F CB 1.089 40.160 39.000 0.118 0.000 1.312 453 F HN 0.412 nan 8.300 nan 0.000 0.450 454 T N -1.017 113.761 114.554 0.373 0.000 3.337 454 T HA 0.402 4.749 4.350 -0.005 0.000 0.299 454 T C -0.036 174.875 174.700 0.353 0.000 0.998 454 T CA -0.235 62.031 62.100 0.276 0.000 0.948 454 T CB -0.508 68.512 68.868 0.252 0.000 1.170 454 T HN 0.627 nan 8.240 nan 0.000 0.508 455 L N 2.126 123.625 121.223 0.460 0.000 2.506 455 L HA 0.281 4.617 4.340 -0.005 0.000 0.281 455 L C 1.386 178.445 176.870 0.315 0.000 1.228 455 L CA 0.031 55.114 54.840 0.406 0.000 0.850 455 L CB 0.397 42.666 42.059 0.349 0.000 1.110 455 L HN 0.452 nan 8.230 nan 0.000 0.496 456 R N 0.165 120.816 120.500 0.251 0.000 2.566 456 R HA 0.372 4.708 4.340 -0.005 0.000 0.388 456 R C -0.547 175.690 176.300 -0.106 0.000 0.989 456 R CA -0.433 55.717 56.100 0.084 0.000 1.164 456 R CB 0.354 30.709 30.300 0.092 0.000 1.459 456 R HN 0.412 nan 8.270 nan 0.000 0.553 457 K N 0.370 120.602 120.400 -0.280 0.000 2.533 457 K HA 0.316 4.633 4.320 -0.005 0.000 0.272 457 K C -1.401 175.047 176.600 -0.254 0.000 0.985 457 K CA -1.194 54.816 56.287 -0.461 0.000 0.876 457 K CB 2.416 34.310 32.500 -1.010 0.000 1.452 457 K HN -0.057 nan 8.250 nan 0.000 0.439 458 K N 1.741 122.042 120.400 -0.164 0.000 2.350 458 K HA 0.145 4.462 4.320 -0.005 0.000 0.279 458 K C -0.961 175.658 176.600 0.033 0.000 1.027 458 K CA -0.338 55.917 56.287 -0.053 0.000 0.969 458 K CB 0.386 32.854 32.500 -0.053 0.000 0.954 458 K HN 0.361 nan 8.250 nan 0.000 0.474 459 L N 6.629 127.883 121.223 0.051 0.000 2.280 459 L HA 0.402 4.739 4.340 -0.005 0.000 0.287 459 L C -1.206 175.562 176.870 -0.170 0.000 1.023 459 L CA -0.511 54.351 54.840 0.037 0.000 0.819 459 L CB 1.405 43.436 42.059 -0.048 0.000 1.212 459 L HN 0.465 nan 8.230 nan 0.000 0.420 460 V N 1.351 121.177 119.914 -0.147 0.000 2.962 460 V HA 0.641 4.758 4.120 -0.005 0.000 0.313 460 V C -1.060 174.981 176.094 -0.088 0.000 1.099 460 V CA -0.657 61.542 62.300 -0.169 0.000 0.971 460 V CB 1.993 33.801 31.823 -0.025 0.000 1.028 460 V HN 0.516 nan 8.190 nan 0.000 0.430 461 F N 2.564 122.597 119.950 0.137 0.000 2.359 461 F HA 0.624 5.148 4.527 -0.005 0.000 0.370 461 F C -2.386 173.493 175.800 0.131 0.000 1.077 461 F CA -2.918 55.195 58.000 0.188 0.000 1.136 461 F CB 0.898 40.055 39.000 0.261 0.000 1.387 461 F HN 0.334 nan 8.300 nan 0.000 0.468 462 P HA -0.021 nan 4.420 nan 0.000 0.261 462 P C -0.108 177.302 177.300 0.185 0.000 1.183 462 P CA 0.301 63.500 63.100 0.164 0.000 0.761 462 P CB 0.725 32.490 31.700 0.108 0.000 0.785 463 S N 2.746 118.532 115.700 0.143 0.000 2.422 463 S HA 0.193 4.660 4.470 -0.005 0.000 0.308 463 S C 0.125 174.794 174.600 0.115 0.000 1.097 463 S CA -0.649 57.632 58.200 0.135 0.000 1.099 463 S CB -0.160 63.091 63.200 0.086 0.000 0.976 463 S HN 0.442 nan 8.310 nan 0.000 0.471 464 D N 0.000 120.507 120.400 0.178 0.000 6.856 464 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 464 D CA 0.000 54.099 54.000 0.164 0.000 0.868 464 D CB 0.000 40.984 40.800 0.307 0.000 0.688 464 D HN 0.000 nan 8.370 nan 0.000 0.683