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 3k6n_1_A DATA FIRST_RESID 44 DATA SEQUENCE QRFVDKNGRC NVQHXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXT DATA SEQUENCE LMFSEHAVIS MRDGKLTLMF RVGNXXXXXX VEAQIRCKLL KSRQTPEGEF DATA SEQUENCE LPLDQLELDV GFSTGADQLF LVSPLTICHV IDAKSPFYDL SQRSMQTEQF DATA SEQUENCE EVVVILEGIX XXXGMTCQAR TSYTEDEVLW GHRFFPVISX XXXXFKVDYS DATA SEQUENCE QFHATFEVPT PPYSVKEQEE MLLMS 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 44 Q HA 0.000 nan 4.340 nan 0.000 0.214 44 Q C 0.000 176.011 176.000 0.018 0.000 1.003 44 Q CA 0.000 55.741 55.803 -0.103 0.000 1.022 44 Q CB 0.000 28.539 28.738 -0.331 0.000 1.108 45 R N 1.928 122.456 120.500 0.046 0.000 2.528 45 R HA 0.443 4.782 4.340 -0.001 0.000 0.271 45 R C -0.329 176.011 176.300 0.067 0.000 1.056 45 R CA -0.422 55.706 56.100 0.046 0.000 1.117 45 R CB 0.389 30.738 30.300 0.080 0.000 1.085 45 R HN 0.489 nan 8.270 nan 0.000 0.530 46 F N 0.323 120.322 119.950 0.082 0.000 2.293 46 F HA 0.101 4.627 4.527 -0.001 0.000 0.297 46 F C 0.605 176.449 175.800 0.074 0.000 1.089 46 F CA 0.273 58.255 58.000 -0.031 0.000 1.377 46 F CB 0.440 39.298 39.000 -0.235 0.000 1.051 46 F HN 0.102 nan 8.300 nan 0.000 0.511 47 V N 0.104 120.178 119.914 0.266 0.000 2.638 47 V HA 0.250 4.370 4.120 -0.001 0.000 0.306 47 V C -0.793 175.379 176.094 0.130 0.000 1.052 47 V CA -1.268 61.153 62.300 0.201 0.000 0.885 47 V CB 1.803 33.752 31.823 0.211 0.000 0.999 47 V HN -0.175 nan 8.190 nan 0.000 0.424 48 D N 2.795 123.256 120.400 0.103 0.000 2.377 48 D HA 0.260 4.899 4.640 -0.001 0.000 0.245 48 D C 1.129 177.462 176.300 0.054 0.000 1.196 48 D CA -0.482 53.560 54.000 0.069 0.000 0.962 48 D CB 0.818 41.652 40.800 0.057 0.000 1.127 48 D HN 0.297 nan 8.370 nan 0.000 0.471 49 K N 0.428 120.851 120.400 0.039 0.000 2.152 49 K HA -0.146 4.174 4.320 -0.001 0.000 0.206 49 K C 1.157 177.771 176.600 0.023 0.000 1.048 49 K CA 0.958 57.261 56.287 0.027 0.000 0.933 49 K CB -0.528 31.984 32.500 0.020 0.000 0.721 49 K HN 0.611 nan 8.250 nan 0.000 0.447 50 N N -1.061 117.656 118.700 0.028 0.000 2.398 50 N HA 0.011 4.751 4.740 -0.001 0.000 0.188 50 N C 0.965 176.494 175.510 0.033 0.000 1.122 50 N CA 0.540 53.606 53.050 0.026 0.000 0.866 50 N CB 0.531 39.034 38.487 0.025 0.000 0.970 50 N HN 0.125 nan 8.380 nan 0.000 0.462 51 G N 0.509 109.336 108.800 0.043 0.000 2.213 51 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.226 51 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.226 51 G C -0.069 174.887 174.900 0.093 0.000 0.992 51 G CA -0.524 44.612 45.100 0.059 0.000 0.632 51 G HN 0.191 nan 8.290 nan 0.000 0.511 52 R N 0.410 120.959 120.500 0.082 0.000 2.590 52 R HA 0.407 4.747 4.340 -0.001 0.000 0.274 52 R C 0.566 176.936 176.300 0.117 0.000 1.061 52 R CA -0.055 56.099 56.100 0.090 0.000 1.081 52 R CB -0.081 30.259 30.300 0.066 0.000 0.984 52 R HN 0.353 nan 8.270 nan 0.000 0.448 53 C N 2.488 121.863 119.300 0.125 0.000 2.388 53 C HA 0.253 4.712 4.460 -0.001 0.000 0.362 53 C C 1.048 176.100 174.990 0.103 0.000 1.266 53 C CA -0.857 58.243 59.018 0.138 0.000 2.028 53 C CB 0.232 28.041 27.740 0.115 0.000 2.440 53 C HN 0.613 nan 8.230 nan 0.000 0.547 54 N N 1.537 120.317 118.700 0.134 0.000 2.558 54 N HA 0.151 4.891 4.740 -0.001 0.000 0.281 54 N C -0.620 174.973 175.510 0.139 0.000 1.219 54 N CA 0.084 53.207 53.050 0.121 0.000 0.942 54 N CB 0.572 39.145 38.487 0.144 0.000 1.241 54 N HN 0.421 nan 8.380 nan 0.000 0.511 55 V N 1.061 121.007 119.914 0.052 0.000 2.427 55 V HA 0.449 4.568 4.120 -0.001 0.000 0.286 55 V C 0.539 176.504 176.094 -0.214 0.000 1.034 55 V CA -0.710 61.581 62.300 -0.016 0.000 0.893 55 V CB 1.173 32.955 31.823 -0.069 0.000 0.982 55 V HN 0.378 nan 8.190 nan 0.000 0.452 56 Q N 3.881 123.606 119.800 -0.124 0.000 2.368 56 Q HA 0.399 4.738 4.340 -0.001 0.000 0.256 56 Q C -0.026 175.923 176.000 -0.086 0.000 0.980 56 Q CA -0.610 55.118 55.803 -0.125 0.000 0.887 56 Q CB 0.376 29.100 28.738 -0.023 0.000 1.221 56 Q HN 0.857 nan 8.270 nan 0.000 0.458 194 L N 1.929 123.043 121.223 -0.183 0.000 3.202 194 L HA 0.510 4.849 4.340 -0.001 0.000 0.278 194 L C 1.397 177.979 176.870 -0.480 0.000 1.268 194 L CA 0.058 54.555 54.840 -0.572 0.000 1.034 194 L CB 0.345 41.997 42.059 -0.678 0.000 1.407 194 L HN 0.368 nan 8.230 nan 0.000 0.581 195 M N -0.508 118.990 119.600 -0.170 0.000 2.191 195 M HA 0.131 4.610 4.480 -0.001 0.000 0.262 195 M C 0.129 176.270 176.300 -0.266 0.000 1.083 195 M CA 1.327 56.459 55.300 -0.281 0.000 1.154 195 M CB 0.199 32.609 32.600 -0.316 0.000 1.344 195 M HN -0.031 nan 8.290 nan 0.000 0.431 196 F N -0.267 119.921 119.950 0.398 0.000 2.563 196 F HA 0.275 4.802 4.527 -0.001 0.000 0.316 196 F C 0.672 176.886 175.800 0.690 0.000 1.076 196 F CA -1.326 56.977 58.000 0.505 0.000 0.921 196 F CB 1.224 40.414 39.000 0.318 0.000 1.209 196 F HN -0.032 nan 8.300 nan 0.000 0.462 197 S N 0.202 116.369 115.700 0.779 0.000 2.562 197 S HA 0.064 4.533 4.470 -0.001 0.000 0.281 197 S C 0.948 176.023 174.600 0.793 0.000 1.333 197 S CA -0.227 58.415 58.200 0.737 0.000 1.052 197 S CB 0.838 64.292 63.200 0.423 0.000 0.884 197 S HN 0.863 nan 8.310 nan 0.000 0.506 198 E N 1.801 122.378 120.200 0.628 0.000 2.153 198 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 198 E C 0.245 177.129 176.600 0.475 0.000 0.988 198 E CA 1.000 57.541 56.400 0.235 0.000 0.811 198 E CB -0.344 29.212 29.700 -0.239 0.000 0.746 198 E HN 0.899 nan 8.360 nan 0.000 0.466 199 H N -0.518 118.852 119.070 0.500 0.000 2.771 199 H HA 0.697 5.252 4.556 -0.001 0.000 0.367 199 H C -0.926 174.545 175.328 0.237 0.000 1.172 199 H CA -1.133 55.132 56.048 0.362 0.000 1.186 199 H CB 1.973 31.814 29.762 0.132 0.000 1.790 199 H HN 0.181 nan 8.280 nan 0.000 0.556 200 A N 1.143 123.990 122.820 0.045 0.000 2.313 200 A HA 0.754 5.073 4.320 -0.001 0.000 0.323 200 A C -0.625 176.904 177.584 -0.090 0.000 1.133 200 A CA -0.516 51.438 52.037 -0.138 0.000 0.847 200 A CB 1.172 19.853 19.000 -0.532 0.000 1.308 200 A HN 0.516 nan 8.150 nan 0.000 0.475 201 V N -2.074 117.795 119.914 -0.075 0.000 3.159 201 V HA 0.813 4.933 4.120 -0.001 0.000 0.308 201 V C -1.074 174.902 176.094 -0.197 0.000 1.190 201 V CA -0.744 61.447 62.300 -0.181 0.000 1.037 201 V CB 1.748 33.402 31.823 -0.281 0.000 1.060 201 V HN 0.751 nan 8.190 nan 0.000 0.437 202 I N 2.988 123.367 120.570 -0.318 0.000 2.468 202 I HA 0.755 4.924 4.170 -0.001 0.000 0.284 202 I C -0.174 175.585 176.117 -0.596 0.000 1.038 202 I CA -0.009 61.000 61.300 -0.484 0.000 1.083 202 I CB 1.832 39.398 38.000 -0.724 0.000 1.223 202 I HN 1.104 nan 8.210 nan 0.000 0.443 203 S N 5.715 121.159 115.700 -0.426 0.000 2.672 203 S HA 0.622 5.091 4.470 -0.001 0.000 0.271 203 S C -0.924 173.528 174.600 -0.248 0.000 1.171 203 S CA -1.146 56.836 58.200 -0.364 0.000 0.817 203 S CB 1.829 64.851 63.200 -0.298 0.000 1.150 203 S HN 0.278 nan 8.310 nan 0.000 0.478 204 M N 1.739 121.228 119.600 -0.184 0.000 2.211 204 M HA 0.518 4.997 4.480 -0.001 0.000 0.356 204 M C 0.003 176.244 176.300 -0.098 0.000 1.216 204 M CA 0.252 55.481 55.300 -0.118 0.000 1.134 204 M CB 0.594 33.149 32.600 -0.076 0.000 1.564 204 M HN 0.904 nan 8.290 nan 0.000 0.463 205 R N 2.316 122.769 120.500 -0.078 0.000 2.508 205 R HA 0.196 4.536 4.340 -0.001 0.000 0.283 205 R C -1.148 175.123 176.300 -0.049 0.000 1.120 205 R CA -0.163 55.899 56.100 -0.064 0.000 0.958 205 R CB 0.996 31.253 30.300 -0.071 0.000 1.215 205 R HN 0.810 nan 8.270 nan 0.000 0.427 206 D N 3.415 123.792 120.400 -0.037 0.000 2.772 206 D HA -0.182 4.458 4.640 -0.001 0.000 0.233 206 D C 0.646 176.932 176.300 -0.024 0.000 1.143 206 D CA 2.000 55.982 54.000 -0.029 0.000 0.700 206 D CB -0.939 39.842 40.800 -0.032 0.000 1.076 206 D HN 1.114 nan 8.370 nan 0.000 0.430 207 G N -0.953 107.835 108.800 -0.021 0.000 2.162 207 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.260 207 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.260 207 G C 0.138 175.033 174.900 -0.009 0.000 0.976 207 G CA 0.728 45.822 45.100 -0.010 0.000 0.655 207 G HN 0.347 nan 8.290 nan 0.000 0.533 208 K N -0.408 119.977 120.400 -0.025 0.000 2.378 208 K HA 0.584 4.903 4.320 -0.001 0.000 0.252 208 K C -0.386 176.183 176.600 -0.052 0.000 0.931 208 K CA -1.276 54.995 56.287 -0.028 0.000 0.794 208 K CB 2.349 34.825 32.500 -0.039 0.000 1.181 208 K HN 0.193 nan 8.250 nan 0.000 0.425 209 L N 2.007 123.204 121.223 -0.043 0.000 2.462 209 L HA 0.163 4.503 4.340 -0.001 0.000 0.272 209 L C -0.582 176.214 176.870 -0.123 0.000 1.166 209 L CA 1.158 55.939 54.840 -0.099 0.000 0.880 209 L CB 0.126 42.150 42.059 -0.058 0.000 1.142 209 L HN 0.581 nan 8.230 nan 0.000 0.473 210 T N 5.804 120.259 114.554 -0.165 0.000 2.886 210 T HA 0.441 4.790 4.350 -0.001 0.000 0.292 210 T C -0.937 173.684 174.700 -0.132 0.000 1.012 210 T CA -0.522 61.498 62.100 -0.132 0.000 0.982 210 T CB 1.510 70.314 68.868 -0.105 0.000 1.018 210 T HN 0.529 nan 8.240 nan 0.000 0.451 211 L N 4.025 125.225 121.223 -0.039 0.000 2.276 211 L HA 0.730 5.069 4.340 -0.001 0.000 0.286 211 L C -0.871 176.034 176.870 0.058 0.000 1.061 211 L CA 0.136 54.974 54.840 -0.003 0.000 0.807 211 L CB 0.153 42.284 42.059 0.120 0.000 1.177 211 L HN 0.683 nan 8.230 nan 0.000 0.429 212 M N 6.032 125.667 119.600 0.059 0.000 2.572 212 M HA 0.626 5.105 4.480 -0.001 0.000 0.299 212 M C -1.308 175.152 176.300 0.267 0.000 1.205 212 M CA -0.503 54.844 55.300 0.078 0.000 0.876 212 M CB 2.274 34.920 32.600 0.078 0.000 1.728 212 M HN 0.609 nan 8.290 nan 0.000 0.458 213 F N -0.999 118.957 119.950 0.010 0.000 2.668 213 F HA 0.825 5.351 4.527 -0.001 0.000 0.309 213 F C -1.391 174.220 175.800 -0.315 0.000 1.117 213 F CA -1.151 56.818 58.000 -0.053 0.000 0.951 213 F CB 1.492 40.424 39.000 -0.114 0.000 1.323 213 F HN 0.547 nan 8.300 nan 0.000 0.451 214 R N 1.443 121.749 120.500 -0.325 0.000 2.604 214 R HA 0.857 5.196 4.340 -0.001 0.000 0.287 214 R C -2.043 174.262 176.300 0.007 0.000 0.970 214 R CA -0.736 55.061 56.100 -0.505 0.000 0.946 214 R CB 1.971 31.614 30.300 -1.095 0.000 1.127 214 R HN 0.741 nan 8.270 nan 0.000 0.473 215 V N 3.825 123.739 119.914 -0.000 0.000 2.540 215 V HA 0.521 4.641 4.120 -0.001 0.000 0.302 215 V C 0.500 176.691 176.094 0.162 0.000 1.035 215 V CA -0.200 62.186 62.300 0.143 0.000 0.873 215 V CB 1.545 33.435 31.823 0.113 0.000 0.992 215 V HN 1.070 nan 8.190 nan 0.000 0.428 216 G N 3.134 112.063 108.800 0.215 0.000 2.601 216 G HA2 0.358 4.317 3.960 -0.001 0.000 0.214 216 G HA3 0.358 4.317 3.960 -0.001 0.000 0.214 216 G C -0.016 174.871 174.900 -0.021 0.000 2.067 216 G CA 0.149 45.354 45.100 0.175 0.000 0.774 216 G HN 0.585 nan 8.290 nan 0.000 0.729 225 E N 1.708 121.939 120.200 0.053 0.000 2.539 225 E HA -0.149 4.200 4.350 -0.001 0.000 0.253 225 E C 0.564 177.201 176.600 0.061 0.000 1.145 225 E CA 0.828 57.259 56.400 0.051 0.000 0.738 225 E CB -0.614 29.113 29.700 0.043 0.000 1.308 225 E HN 2.630 nan 8.360 nan 0.000 0.409 226 A N 1.751 124.612 122.820 0.069 0.000 2.444 226 A HA 0.234 4.553 4.320 -0.001 0.000 0.287 226 A C 0.151 177.786 177.584 0.085 0.000 1.195 226 A CA 0.581 52.663 52.037 0.075 0.000 0.858 226 A CB 0.417 19.461 19.000 0.074 0.000 1.117 226 A HN 0.398 nan 8.150 nan 0.000 0.521 227 Q N 2.298 122.153 119.800 0.093 0.000 2.394 227 Q HA 0.765 5.104 4.340 -0.001 0.000 0.273 227 Q C -1.531 174.547 176.000 0.131 0.000 1.089 227 Q CA -0.712 55.154 55.803 0.105 0.000 0.812 227 Q CB 1.759 30.555 28.738 0.098 0.000 1.353 227 Q HN 0.770 nan 8.270 nan 0.000 0.438 228 I N 2.034 122.693 120.570 0.148 0.000 2.646 228 I HA 0.599 4.768 4.170 -0.001 0.000 0.299 228 I C -1.381 174.839 176.117 0.172 0.000 1.036 228 I CA -0.715 60.699 61.300 0.191 0.000 1.074 228 I CB 1.589 39.734 38.000 0.240 0.000 1.258 228 I HN 0.709 nan 8.210 nan 0.000 0.430 229 R N 5.374 125.971 120.500 0.162 0.000 2.698 229 R HA 0.651 4.991 4.340 -0.001 0.000 0.275 229 R C -1.814 174.546 176.300 0.100 0.000 1.001 229 R CA -0.668 55.499 56.100 0.112 0.000 0.896 229 R CB 2.069 32.407 30.300 0.063 0.000 1.218 229 R HN 0.545 nan 8.270 nan 0.000 0.462 230 C N 1.813 121.155 119.300 0.069 0.000 2.547 230 C HA 0.568 5.028 4.460 -0.001 0.000 0.313 230 C C -0.715 174.253 174.990 -0.036 0.000 1.191 230 C CA -0.991 58.047 59.018 0.033 0.000 1.474 230 C CB 1.605 29.397 27.740 0.087 0.000 2.081 230 C HN 0.591 nan 8.230 nan 0.000 0.476 231 K N 1.983 122.351 120.400 -0.053 0.000 2.316 231 K HA 0.641 4.960 4.320 -0.001 0.000 0.251 231 K C -1.248 175.300 176.600 -0.087 0.000 0.934 231 K CA -0.683 55.555 56.287 -0.081 0.000 0.802 231 K CB 2.467 34.927 32.500 -0.067 0.000 1.171 231 K HN 0.556 nan 8.250 nan 0.000 0.426 232 L N 3.349 124.490 121.223 -0.137 0.000 2.280 232 L HA 0.351 4.690 4.340 -0.001 0.000 0.287 232 L C -1.358 175.462 176.870 -0.083 0.000 1.023 232 L CA -0.622 54.130 54.840 -0.146 0.000 0.819 232 L CB 0.584 42.427 42.059 -0.359 0.000 1.212 232 L HN 0.380 nan 8.230 nan 0.000 0.420 233 L N 6.360 127.580 121.223 -0.005 0.000 2.289 233 L HA 0.665 5.004 4.340 -0.001 0.000 0.285 233 L C -0.324 176.576 176.870 0.049 0.000 1.049 233 L CA 0.091 54.933 54.840 0.003 0.000 0.804 233 L CB 1.191 43.256 42.059 0.009 0.000 1.195 233 L HN 0.735 nan 8.230 nan 0.000 0.428 234 K N 0.556 120.964 120.400 0.014 0.000 2.610 234 K HA 0.599 4.918 4.320 -0.001 0.000 0.278 234 K C -1.404 175.191 176.600 -0.009 0.000 0.964 234 K CA -0.733 55.582 56.287 0.046 0.000 0.859 234 K CB 1.041 33.594 32.500 0.088 0.000 1.434 234 K HN 0.247 nan 8.250 nan 0.000 0.410 235 S N 1.425 117.137 115.700 0.021 0.000 2.537 235 S HA 0.539 5.008 4.470 -0.001 0.000 0.275 235 S C -0.542 174.085 174.600 0.044 0.000 1.272 235 S CA -0.850 57.328 58.200 -0.036 0.000 1.050 235 S CB 0.473 63.748 63.200 0.126 0.000 0.961 235 S HN 0.708 nan 8.310 nan 0.000 0.496 236 R N 1.516 121.992 120.500 -0.040 0.000 2.716 236 R HA 0.462 4.801 4.340 -0.001 0.000 0.271 236 R C -1.866 174.497 176.300 0.106 0.000 1.028 236 R CA -1.010 55.136 56.100 0.077 0.000 0.883 236 R CB 1.214 31.531 30.300 0.028 0.000 1.250 236 R HN 0.567 nan 8.270 nan 0.000 0.465 237 Q N 1.771 121.669 119.800 0.163 0.000 2.316 237 Q HA 0.287 4.626 4.340 -0.001 0.000 0.264 237 Q C -0.707 175.341 176.000 0.080 0.000 0.987 237 Q CA -0.677 55.225 55.803 0.165 0.000 0.852 237 Q CB 2.049 30.898 28.738 0.184 0.000 1.287 237 Q HN 0.773 nan 8.270 nan 0.000 0.448 238 T N 0.646 115.233 114.554 0.055 0.000 2.813 238 T HA 0.270 4.619 4.350 -0.001 0.000 0.297 238 T C -1.579 173.143 174.700 0.036 0.000 1.036 238 T CA -1.216 60.903 62.100 0.032 0.000 1.044 238 T CB 0.688 69.566 68.868 0.017 0.000 0.993 238 T HN 0.512 nan 8.240 nan 0.000 0.535 239 P HA -0.043 nan 4.420 nan 0.000 0.225 239 P C 0.719 178.034 177.300 0.024 0.000 1.148 239 P CA 0.893 64.009 63.100 0.026 0.000 0.779 239 P CB 0.082 31.795 31.700 0.021 0.000 0.780 240 E N -0.663 119.551 120.200 0.023 0.000 2.478 240 E HA 0.132 4.481 4.350 -0.001 0.000 0.198 240 E C 1.636 178.253 176.600 0.028 0.000 1.046 240 E CA 0.958 57.371 56.400 0.021 0.000 0.870 240 E CB -0.876 28.834 29.700 0.017 0.000 0.818 240 E HN 0.326 nan 8.360 nan 0.000 0.527 241 G N 0.775 109.598 108.800 0.038 0.000 2.175 241 G HA2 -0.349 3.610 3.960 -0.001 0.000 0.244 241 G HA3 -0.349 3.610 3.960 -0.001 0.000 0.244 241 G C 0.139 175.082 174.900 0.072 0.000 0.982 241 G CA 0.171 45.300 45.100 0.048 0.000 0.641 241 G HN 0.359 nan 8.290 nan 0.000 0.527 242 E N 0.023 120.263 120.200 0.067 0.000 2.360 242 E HA 0.470 4.819 4.350 -0.001 0.000 0.269 242 E C -0.643 176.040 176.600 0.138 0.000 1.022 242 E CA -0.904 55.547 56.400 0.084 0.000 0.887 242 E CB 0.217 29.942 29.700 0.041 0.000 0.990 242 E HN 0.201 nan 8.360 nan 0.000 0.426 243 F N 5.975 125.926 119.950 0.002 0.000 2.405 243 F HA 0.305 4.831 4.527 -0.001 0.000 0.355 243 F C -1.083 174.718 175.800 0.001 0.000 1.121 243 F CA -0.864 57.138 58.000 0.003 0.000 1.112 243 F CB 0.460 39.462 39.000 0.003 0.000 1.126 243 F HN 0.349 nan 8.300 nan 0.000 0.481 244 L N 9.921 130.781 121.223 -0.606 0.000 2.272 244 L HA 0.307 4.646 4.340 -0.001 0.000 0.284 244 L C -1.372 174.962 176.870 -0.894 0.000 1.045 244 L CA -1.700 52.814 54.840 -0.544 0.000 0.842 244 L CB 1.142 43.038 42.059 -0.272 0.000 1.224 244 L HN 0.503 nan 8.230 nan 0.000 0.430 245 P HA -0.194 nan 4.420 nan 0.000 0.216 245 P C 0.285 177.411 177.300 -0.290 0.000 1.154 245 P CA 1.232 63.974 63.100 -0.596 0.000 0.865 245 P CB 0.573 32.144 31.700 -0.215 0.000 0.789 246 L N -0.347 120.744 121.223 -0.220 0.000 2.534 246 L HA 0.487 4.827 4.340 -0.001 0.000 0.259 246 L C -1.498 175.303 176.870 -0.116 0.000 1.108 246 L CA -0.944 53.822 54.840 -0.124 0.000 0.905 246 L CB 0.768 42.782 42.059 -0.075 0.000 1.138 246 L HN -0.330 nan 8.230 nan 0.000 0.475 247 D N 1.772 122.100 120.400 -0.120 0.000 2.210 247 D HA 0.387 5.027 4.640 -0.001 0.000 0.249 247 D C -0.764 175.488 176.300 -0.082 0.000 1.062 247 D CA 0.200 54.139 54.000 -0.102 0.000 0.891 247 D CB 1.232 41.968 40.800 -0.107 0.000 1.186 247 D HN 0.542 nan 8.370 nan 0.000 0.432 248 Q N 2.239 121.991 119.800 -0.080 0.000 2.325 248 Q HA 0.456 4.795 4.340 -0.001 0.000 0.262 248 Q C -0.748 175.194 176.000 -0.097 0.000 0.968 248 Q CA -0.644 55.110 55.803 -0.082 0.000 0.877 248 Q CB 1.853 30.548 28.738 -0.072 0.000 1.253 248 Q HN 0.413 nan 8.270 nan 0.000 0.448 249 L N 2.122 123.273 121.223 -0.121 0.000 2.334 249 L HA 0.407 4.747 4.340 -0.001 0.000 0.276 249 L C 0.180 176.954 176.870 -0.159 0.000 1.014 249 L CA -1.070 53.685 54.840 -0.142 0.000 0.815 249 L CB 1.515 43.468 42.059 -0.177 0.000 1.268 249 L HN 0.432 nan 8.230 nan 0.000 0.428 250 E N 3.235 123.348 120.200 -0.146 0.000 2.373 250 E HA 0.335 4.684 4.350 -0.001 0.000 0.267 250 E C -0.727 175.774 176.600 -0.165 0.000 1.032 250 E CA -0.038 56.275 56.400 -0.144 0.000 0.889 250 E CB 1.417 31.032 29.700 -0.142 0.000 0.984 250 E HN 0.376 nan 8.360 nan 0.000 0.425 251 L N 2.745 123.872 121.223 -0.160 0.000 2.345 251 L HA 0.166 4.505 4.340 -0.001 0.000 0.274 251 L C 0.025 176.874 176.870 -0.035 0.000 0.999 251 L CA -0.904 53.787 54.840 -0.249 0.000 0.849 251 L CB 1.395 43.246 42.059 -0.346 0.000 1.220 251 L HN 0.306 nan 8.230 nan 0.000 0.422 252 D N 3.118 123.610 120.400 0.152 0.000 2.412 252 D HA 0.084 4.724 4.640 -0.001 0.000 0.257 252 D C 0.363 176.854 176.300 0.318 0.000 1.217 252 D CA 0.257 54.405 54.000 0.248 0.000 0.897 252 D CB 1.239 42.187 40.800 0.246 0.000 1.132 252 D HN 0.288 nan 8.370 nan 0.000 0.493 253 V N 1.588 121.636 119.914 0.224 0.000 2.841 253 V HA 0.633 4.753 4.120 -0.001 0.000 0.363 253 V C 0.952 177.129 176.094 0.139 0.000 1.330 253 V CA 0.101 62.514 62.300 0.188 0.000 1.207 253 V CB 0.324 32.262 31.823 0.191 0.000 1.318 253 V HN 0.669 nan 8.190 nan 0.000 0.603 254 G N 0.549 109.435 108.800 0.143 0.000 2.260 254 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.179 254 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.179 254 G C 0.382 175.349 174.900 0.111 0.000 1.002 254 G CA 0.251 45.409 45.100 0.097 0.000 0.677 254 G HN 0.690 nan 8.290 nan 0.000 0.486 255 F N 3.426 123.398 119.950 0.037 0.000 2.115 255 F HA -0.143 4.384 4.527 -0.000 0.000 0.300 255 F C 2.493 178.303 175.800 0.017 0.000 1.092 255 F CA 2.880 60.897 58.000 0.028 0.000 1.245 255 F CB -0.176 38.842 39.000 0.030 0.000 0.995 255 F HN 0.434 nan 8.300 nan 0.000 0.481 256 S N -2.099 113.504 115.700 -0.161 0.000 2.593 256 S HA 0.024 4.494 4.470 -0.001 0.000 0.217 256 S C 1.415 175.909 174.600 -0.177 0.000 0.966 256 S CA 0.595 58.635 58.200 -0.266 0.000 0.914 256 S CB -0.769 62.397 63.200 -0.056 0.000 0.776 256 S HN 0.575 nan 8.310 nan 0.000 0.523 257 T N -4.230 110.254 114.554 -0.116 0.000 2.975 257 T HA 0.559 4.909 4.350 -0.001 0.000 0.261 257 T C 1.514 176.168 174.700 -0.077 0.000 0.984 257 T CA 0.593 62.644 62.100 -0.082 0.000 0.911 257 T CB 0.237 69.079 68.868 -0.045 0.000 1.127 257 T HN 1.071 nan 8.240 nan 0.000 0.514 258 G N 1.137 109.889 108.800 -0.079 0.000 2.175 258 G HA2 -0.168 3.791 3.960 -0.001 0.000 0.244 258 G HA3 -0.168 3.791 3.960 -0.001 0.000 0.244 258 G C 1.142 176.035 174.900 -0.012 0.000 0.982 258 G CA 0.141 45.211 45.100 -0.050 0.000 0.641 258 G HN 1.156 nan 8.290 nan 0.000 0.527 259 A N 0.986 123.803 122.820 -0.005 0.000 2.178 259 A HA 0.202 4.522 4.320 -0.001 0.000 0.218 259 A C 1.935 179.539 177.584 0.033 0.000 1.157 259 A CA 2.105 54.147 52.037 0.008 0.000 0.689 259 A CB -0.334 18.666 19.000 0.000 0.000 0.787 259 A HN 0.810 nan 8.150 nan 0.000 0.465 260 D N -0.805 119.629 120.400 0.057 0.000 2.340 260 D HA -0.036 4.604 4.640 -0.001 0.000 0.220 260 D C 0.036 176.386 176.300 0.084 0.000 1.039 260 D CA 0.221 54.275 54.000 0.089 0.000 0.866 260 D CB -0.208 40.675 40.800 0.138 0.000 0.913 260 D HN 0.267 nan 8.370 nan 0.000 0.523 261 Q N 1.144 120.981 119.800 0.061 0.000 2.421 261 Q HA 0.335 4.675 4.340 -0.001 0.000 0.242 261 Q C 0.048 176.090 176.000 0.070 0.000 1.024 261 Q CA -0.195 55.645 55.803 0.062 0.000 0.891 261 Q CB 1.635 30.397 28.738 0.039 0.000 1.222 261 Q HN 0.343 nan 8.270 nan 0.000 0.483 262 L N 2.264 123.539 121.223 0.085 0.000 2.371 262 L HA 0.379 4.719 4.340 -0.001 0.000 0.272 262 L C 0.045 177.015 176.870 0.166 0.000 1.124 262 L CA -0.626 54.272 54.840 0.097 0.000 0.816 262 L CB 0.289 42.389 42.059 0.069 0.000 1.129 262 L HN 0.372 nan 8.230 nan 0.000 0.448 263 F N 3.952 123.891 119.950 -0.018 0.000 2.311 263 F HA 0.366 4.893 4.527 -0.001 0.000 0.371 263 F C 0.022 175.811 175.800 -0.019 0.000 1.083 263 F CA -1.032 56.957 58.000 -0.019 0.000 1.113 263 F CB 0.444 39.422 39.000 -0.036 0.000 1.349 263 F HN 0.259 nan 8.300 nan 0.000 0.470 264 L N 6.830 127.923 121.223 -0.218 0.000 2.912 264 L HA 0.041 4.381 4.340 -0.001 0.000 0.246 264 L C 1.635 178.241 176.870 -0.440 0.000 1.371 264 L CA -0.050 54.630 54.840 -0.266 0.000 1.196 264 L CB -0.228 41.766 42.059 -0.109 0.000 1.596 264 L HN 0.595 nan 8.230 nan 0.000 0.429 265 V N -0.737 118.659 119.914 -0.864 0.000 2.913 265 V HA -0.110 4.010 4.120 -0.001 0.000 0.260 265 V C 1.074 177.022 176.094 -0.242 0.000 1.098 265 V CA 1.493 63.365 62.300 -0.714 0.000 1.121 265 V CB -0.053 31.227 31.823 -0.905 0.000 0.714 265 V HN 0.839 nan 8.190 nan 0.000 0.487 266 S N -2.607 112.987 115.700 -0.176 0.000 2.660 266 S HA 0.424 4.894 4.470 -0.001 0.000 0.264 266 S C -3.295 171.277 174.600 -0.046 0.000 1.131 266 S CA -1.054 57.131 58.200 -0.026 0.000 0.846 266 S CB 1.002 64.171 63.200 -0.052 0.000 1.151 266 S HN -0.004 nan 8.310 nan 0.000 0.486 267 P HA 0.437 nan 4.420 nan 0.000 0.265 267 P C -1.117 176.117 177.300 -0.110 0.000 1.193 267 P CA -0.006 63.085 63.100 -0.015 0.000 0.765 267 P CB 0.175 31.865 31.700 -0.015 0.000 0.823 268 L N 2.320 123.467 121.223 -0.127 0.000 2.346 268 L HA 0.423 4.763 4.340 -0.001 0.000 0.274 268 L C 0.205 176.909 176.870 -0.278 0.000 1.007 268 L CA -0.548 54.185 54.840 -0.178 0.000 0.818 268 L CB 1.985 43.963 42.059 -0.135 0.000 1.284 268 L HN 0.193 nan 8.230 nan 0.000 0.424 269 T N 3.858 118.233 114.554 -0.300 0.000 2.738 269 T HA 0.414 4.764 4.350 -0.001 0.000 0.298 269 T C 0.175 174.657 174.700 -0.364 0.000 0.962 269 T CA -0.402 61.460 62.100 -0.397 0.000 0.972 269 T CB 0.291 68.970 68.868 -0.315 0.000 0.928 269 T HN 0.149 nan 8.240 nan 0.000 0.474 270 I N 2.921 123.158 120.570 -0.555 0.000 2.474 270 I HA 0.218 4.387 4.170 -0.001 0.000 0.287 270 I C 0.400 176.263 176.117 -0.422 0.000 1.048 270 I CA -0.569 60.393 61.300 -0.563 0.000 1.383 270 I CB 0.378 37.756 38.000 -1.037 0.000 1.412 270 I HN 0.639 nan 8.210 nan 0.000 0.531 271 C N 5.776 124.956 119.300 -0.200 0.000 2.345 271 C HA 0.380 4.839 4.460 -0.001 0.000 0.323 271 C C 0.182 175.194 174.990 0.037 0.000 1.276 271 C CA -0.548 58.420 59.018 -0.084 0.000 1.543 271 C CB 0.606 28.298 27.740 -0.080 0.000 2.211 271 C HN 0.778 nan 8.230 nan 0.000 0.493 272 H N 1.662 120.735 119.070 0.005 0.000 2.638 272 H HA 0.567 5.122 4.556 -0.001 0.000 0.303 272 H C -0.786 174.568 175.328 0.043 0.000 1.034 272 H CA -0.297 55.788 56.048 0.061 0.000 1.225 272 H CB 0.685 30.529 29.762 0.137 0.000 1.394 272 H HN 0.446 nan 8.280 nan 0.000 0.477 273 V N 7.736 127.414 119.914 -0.392 0.000 2.439 273 V HA 0.061 4.181 4.120 -0.001 0.000 0.271 273 V C 0.701 176.500 176.094 -0.492 0.000 1.040 273 V CA -0.213 61.892 62.300 -0.325 0.000 1.002 273 V CB 0.103 31.827 31.823 -0.166 0.000 1.000 273 V HN 0.748 nan 8.190 nan 0.000 0.477 274 I N 6.571 126.974 120.570 -0.280 0.000 2.347 274 I HA 0.248 4.417 4.170 -0.001 0.000 0.294 274 I C 0.150 176.283 176.117 0.026 0.000 1.090 274 I CA -0.024 61.222 61.300 -0.090 0.000 1.314 274 I CB 0.242 38.290 38.000 0.079 0.000 1.423 274 I HN 0.770 nan 8.210 nan 0.000 0.503 275 D N 4.958 125.373 120.400 0.025 0.000 2.727 275 D HA 0.430 5.069 4.640 -0.001 0.000 0.264 275 D C 0.840 177.052 176.300 -0.146 0.000 1.101 275 D CA -0.674 53.335 54.000 0.015 0.000 1.122 275 D CB 0.811 41.579 40.800 -0.053 0.000 1.390 275 D HN 0.268 nan 8.370 nan 0.000 0.606 276 A N -0.614 121.930 122.820 -0.460 0.000 2.024 276 A HA -0.164 4.155 4.320 -0.001 0.000 0.220 276 A C 1.645 178.867 177.584 -0.603 0.000 1.164 276 A CA 1.246 52.613 52.037 -1.117 0.000 0.643 276 A CB -0.601 17.997 19.000 -0.671 0.000 0.806 276 A HN 0.371 nan 8.150 nan 0.000 0.451 277 K N 0.277 120.518 120.400 -0.266 0.000 2.361 277 K HA 0.079 4.399 4.320 -0.001 0.000 0.196 277 K C 0.938 177.515 176.600 -0.040 0.000 1.039 277 K CA 0.463 56.675 56.287 -0.124 0.000 1.001 277 K CB -0.419 32.045 32.500 -0.060 0.000 0.795 277 K HN 0.390 nan 8.250 nan 0.000 0.495 278 S N 1.935 117.647 115.700 0.020 0.000 2.565 278 S HA 0.156 4.625 4.470 -0.001 0.000 0.276 278 S C -1.952 172.701 174.600 0.089 0.000 1.326 278 S CA -1.274 57.017 58.200 0.152 0.000 1.045 278 S CB 1.113 64.514 63.200 0.334 0.000 0.918 278 S HN -0.135 nan 8.310 nan 0.000 0.505 279 P HA 0.080 nan 4.420 nan 0.000 0.230 279 P C 0.085 177.271 177.300 -0.191 0.000 1.158 279 P CA 0.972 63.941 63.100 -0.219 0.000 0.769 279 P CB -0.017 31.402 31.700 -0.468 0.000 0.807 280 F N -3.774 116.237 119.950 0.102 0.000 2.664 280 F HA 0.123 4.649 4.527 -0.001 0.000 0.303 280 F C 1.923 177.836 175.800 0.189 0.000 1.092 280 F CA -0.621 57.438 58.000 0.097 0.000 1.305 280 F CB -0.182 38.866 39.000 0.080 0.000 1.054 280 F HN -0.139 nan 8.300 nan 0.000 0.565 281 Y N 1.532 121.955 120.300 0.204 0.000 2.139 281 Y HA -0.323 4.226 4.550 -0.001 0.000 0.282 281 Y C 1.488 177.478 175.900 0.150 0.000 1.179 281 Y CA 1.924 60.111 58.100 0.146 0.000 1.161 281 Y CB -0.408 38.104 38.460 0.086 0.000 0.970 281 Y HN 0.029 nan 8.280 nan 0.000 0.511 282 D N -0.276 120.163 120.400 0.065 0.000 2.559 282 D HA 0.116 4.755 4.640 -0.001 0.000 0.234 282 D C -1.055 175.298 176.300 0.087 0.000 1.226 282 D CA -0.160 53.812 54.000 -0.047 0.000 0.830 282 D CB -0.432 40.331 40.800 -0.063 0.000 1.028 282 D HN 0.165 nan 8.370 nan 0.000 0.492 283 L N 1.510 122.855 121.223 0.203 0.000 2.290 283 L HA 0.453 4.793 4.340 -0.001 0.000 0.284 283 L C -0.088 176.929 176.870 0.245 0.000 1.078 283 L CA -0.046 54.943 54.840 0.249 0.000 0.815 283 L CB 0.940 43.209 42.059 0.350 0.000 1.162 283 L HN 0.071 nan 8.230 nan 0.000 0.435 284 S N 2.620 118.329 115.700 0.015 0.000 2.677 284 S HA 0.338 4.807 4.470 -0.001 0.000 0.304 284 S C 0.593 174.680 174.600 -0.855 0.000 1.108 284 S CA -0.349 57.648 58.200 -0.339 0.000 0.944 284 S CB 1.363 64.445 63.200 -0.197 0.000 1.127 284 S HN 0.753 nan 8.310 nan 0.000 0.511 285 Q N 0.539 119.337 119.800 -1.671 0.000 2.135 285 Q HA -0.160 4.180 4.340 -0.001 0.000 0.204 285 Q C 2.063 177.710 176.000 -0.588 0.000 0.981 285 Q CA 1.537 56.470 55.803 -1.450 0.000 0.856 285 Q CB -0.107 27.692 28.738 -1.565 0.000 0.902 285 Q HN 0.745 nan 8.270 nan 0.000 0.425 286 R N -0.051 120.190 120.500 -0.430 0.000 2.075 286 R HA -0.122 4.218 4.340 -0.001 0.000 0.230 286 R C 2.739 178.950 176.300 -0.149 0.000 1.140 286 R CA 1.748 57.712 56.100 -0.228 0.000 0.928 286 R CB -0.488 29.714 30.300 -0.164 0.000 0.834 286 R HN 0.395 nan 8.270 nan 0.000 0.429 287 S N 0.956 116.586 115.700 -0.118 0.000 2.387 287 S HA -0.198 4.271 4.470 -0.001 0.000 0.230 287 S C 2.089 176.694 174.600 0.008 0.000 1.035 287 S CA 1.235 59.417 58.200 -0.030 0.000 1.014 287 S CB -0.304 62.905 63.200 0.016 0.000 0.836 287 S HN 0.206 nan 8.310 nan 0.000 0.466 288 M N 1.274 120.868 119.600 -0.011 0.000 2.195 288 M HA -0.177 4.302 4.480 -0.001 0.000 0.260 288 M C 2.518 178.812 176.300 -0.012 0.000 1.066 288 M CA 1.613 56.947 55.300 0.056 0.000 1.089 288 M CB -0.799 31.838 32.600 0.063 0.000 1.377 288 M HN 0.545 nan 8.290 nan 0.000 0.411 289 Q N -0.915 118.853 119.800 -0.053 0.000 2.234 289 Q HA -0.151 4.188 4.340 -0.001 0.000 0.206 289 Q C 1.695 177.670 176.000 -0.043 0.000 0.980 289 Q CA 1.983 57.751 55.803 -0.058 0.000 0.869 289 Q CB -0.130 28.567 28.738 -0.068 0.000 0.912 289 Q HN 0.662 nan 8.270 nan 0.000 0.436 290 T N -3.217 111.323 114.554 -0.023 0.000 2.985 290 T HA 0.134 4.483 4.350 -0.001 0.000 0.254 290 T C 0.507 175.213 174.700 0.010 0.000 1.021 290 T CA -0.414 61.680 62.100 -0.011 0.000 0.957 290 T CB 0.408 69.274 68.868 -0.004 0.000 1.047 290 T HN -0.069 nan 8.240 nan 0.000 0.511 291 E N 1.895 122.118 120.200 0.037 0.000 2.425 291 E HA 0.469 4.818 4.350 -0.001 0.000 0.258 291 E C -0.021 176.573 176.600 -0.010 0.000 1.151 291 E CA 0.326 56.786 56.400 0.100 0.000 0.958 291 E CB 0.404 30.269 29.700 0.275 0.000 0.968 291 E HN 0.687 nan 8.360 nan 0.000 0.451 292 Q N 1.613 121.442 119.800 0.050 0.000 2.350 292 Q HA 0.550 4.889 4.340 -0.001 0.000 0.255 292 Q C -1.030 175.030 176.000 0.101 0.000 0.951 292 Q CA -0.802 54.979 55.803 -0.036 0.000 0.751 292 Q CB 0.518 29.265 28.738 0.014 0.000 1.296 292 Q HN 0.442 nan 8.270 nan 0.000 0.453 293 F N -1.778 118.226 119.950 0.090 0.000 2.779 293 F HA 0.865 5.391 4.527 -0.001 0.000 0.316 293 F C -0.693 175.161 175.800 0.090 0.000 1.164 293 F CA -1.643 56.415 58.000 0.097 0.000 0.924 293 F CB 1.558 40.657 39.000 0.165 0.000 1.348 293 F HN 0.476 nan 8.300 nan 0.000 0.467 294 E N 1.295 121.770 120.200 0.458 0.000 2.281 294 E HA 0.538 4.887 4.350 -0.001 0.000 0.266 294 E C -2.043 174.725 176.600 0.281 0.000 0.893 294 E CA -0.765 55.815 56.400 0.300 0.000 0.798 294 E CB 2.455 32.223 29.700 0.114 0.000 1.245 294 E HN 0.659 nan 8.360 nan 0.000 0.410 295 V N 4.769 124.883 119.914 0.333 0.000 2.408 295 V HA 0.201 4.321 4.120 -0.001 0.000 0.267 295 V C 0.004 176.144 176.094 0.077 0.000 1.047 295 V CA -0.439 61.986 62.300 0.209 0.000 0.937 295 V CB 1.146 33.137 31.823 0.281 0.000 0.999 295 V HN 0.436 nan 8.190 nan 0.000 0.472 296 V N 6.386 126.294 119.914 -0.010 0.000 2.427 296 V HA 0.451 4.570 4.120 -0.001 0.000 0.286 296 V C 0.001 176.018 176.094 -0.128 0.000 1.034 296 V CA -0.483 61.760 62.300 -0.094 0.000 0.893 296 V CB 1.862 33.640 31.823 -0.076 0.000 0.982 296 V HN 0.588 nan 8.190 nan 0.000 0.452 297 V N 6.368 126.133 119.914 -0.248 0.000 2.459 297 V HA 0.555 4.674 4.120 -0.001 0.000 0.295 297 V C -0.306 175.676 176.094 -0.187 0.000 1.029 297 V CA -0.444 61.710 62.300 -0.243 0.000 0.874 297 V CB 1.813 33.331 31.823 -0.507 0.000 0.985 297 V HN 0.688 nan 8.190 nan 0.000 0.438 298 I N 5.557 126.123 120.570 -0.007 0.000 2.439 298 I HA 0.447 4.616 4.170 -0.001 0.000 0.285 298 I C -1.048 175.174 176.117 0.175 0.000 1.021 298 I CA -0.580 60.757 61.300 0.061 0.000 1.091 298 I CB 1.852 39.875 38.000 0.038 0.000 1.242 298 I HN 0.379 nan 8.210 nan 0.000 0.439 299 L N 7.165 128.548 121.223 0.267 0.000 2.313 299 L HA 0.565 4.904 4.340 -0.001 0.000 0.283 299 L C -0.723 176.252 176.870 0.175 0.000 1.013 299 L CA 0.109 55.114 54.840 0.275 0.000 0.816 299 L CB 1.350 43.647 42.059 0.396 0.000 1.236 299 L HN 0.532 nan 8.230 nan 0.000 0.419 300 E N 3.292 123.569 120.200 0.129 0.000 2.248 300 E HA 0.790 5.139 4.350 -0.001 0.000 0.267 300 E C -0.723 175.923 176.600 0.077 0.000 0.877 300 E CA -0.879 55.576 56.400 0.092 0.000 0.759 300 E CB 2.156 31.903 29.700 0.077 0.000 1.182 300 E HN 0.806 nan 8.360 nan 0.000 0.418 301 G N 1.545 110.381 108.800 0.061 0.000 2.687 301 G HA2 0.723 4.682 3.960 -0.001 0.000 0.291 301 G HA3 0.723 4.682 3.960 -0.001 0.000 0.291 301 G C -1.090 173.835 174.900 0.041 0.000 1.420 301 G CA -0.513 44.618 45.100 0.051 0.000 0.796 301 G HN 0.398 nan 8.290 nan 0.000 0.485 308 M N 0.777 120.387 119.600 0.017 0.000 2.495 308 M HA 0.392 4.872 4.480 -0.001 0.000 0.237 308 M C 1.417 177.727 176.300 0.018 0.000 1.131 308 M CA 1.162 56.472 55.300 0.016 0.000 1.032 308 M CB -1.210 31.399 32.600 0.015 0.000 1.513 308 M HN 1.177 nan 8.290 nan 0.000 0.488 309 T N 1.373 115.939 114.554 0.020 0.000 2.708 309 T HA 0.331 4.680 4.350 -0.001 0.000 0.271 309 T C 0.287 175.002 174.700 0.025 0.000 0.985 309 T CA -0.039 62.075 62.100 0.024 0.000 1.229 309 T CB -1.689 67.193 68.868 0.023 0.000 0.934 309 T HN 1.117 nan 8.240 nan 0.000 0.522 310 C N 2.450 121.768 119.300 0.031 0.000 2.719 310 C HA 0.764 5.223 4.460 -0.001 0.000 0.327 310 C C -0.596 174.423 174.990 0.048 0.000 1.238 310 C CA -1.075 57.963 59.018 0.033 0.000 1.727 310 C CB 1.393 29.149 27.740 0.027 0.000 2.256 310 C HN 0.899 nan 8.230 nan 0.000 0.489 311 Q N 0.997 120.829 119.800 0.054 0.000 2.320 311 Q HA 0.638 4.978 4.340 -0.001 0.000 0.268 311 Q C -0.717 175.343 176.000 0.100 0.000 1.023 311 Q CA -0.142 55.706 55.803 0.074 0.000 0.744 311 Q CB 1.905 30.679 28.738 0.059 0.000 1.246 311 Q HN 1.078 nan 8.270 nan 0.000 0.462 312 A N 3.950 126.866 122.820 0.160 0.000 2.330 312 A HA 0.766 5.086 4.320 -0.001 0.000 0.327 312 A C -0.719 177.062 177.584 0.328 0.000 1.155 312 A CA -0.540 51.647 52.037 0.249 0.000 0.803 312 A CB 1.028 20.183 19.000 0.259 0.000 1.208 312 A HN 0.743 nan 8.150 nan 0.000 0.477 313 R N 0.163 120.790 120.500 0.213 0.000 2.854 313 R HA 0.826 5.165 4.340 -0.001 0.000 0.271 313 R C -0.763 175.365 176.300 -0.287 0.000 0.996 313 R CA -0.518 55.555 56.100 -0.045 0.000 0.961 313 R CB 2.436 32.701 30.300 -0.059 0.000 1.182 313 R HN 0.758 nan 8.270 nan 0.000 0.479 314 T N -0.829 113.367 114.554 -0.596 0.000 2.731 314 T HA 0.427 4.776 4.350 -0.001 0.000 0.300 314 T C -1.697 172.677 174.700 -0.544 0.000 1.283 314 T CA -0.470 61.263 62.100 -0.613 0.000 1.005 314 T CB 1.738 70.052 68.868 -0.923 0.000 1.420 314 T HN 0.491 nan 8.240 nan 0.000 0.503 315 S N 0.522 115.880 115.700 -0.569 0.000 2.540 315 S HA 0.744 5.214 4.470 -0.001 0.000 0.275 315 S C -2.241 172.033 174.600 -0.544 0.000 1.123 315 S CA -0.498 57.452 58.200 -0.417 0.000 0.907 315 S CB 0.998 64.073 63.200 -0.208 0.000 1.081 315 S HN 0.598 nan 8.310 nan 0.000 0.476 316 Y N 2.442 122.715 120.300 -0.044 0.000 2.332 316 Y HA 0.374 4.923 4.550 -0.001 0.000 0.326 316 Y C 0.933 176.875 175.900 0.070 0.000 0.978 316 Y CA -0.788 57.325 58.100 0.022 0.000 1.205 316 Y CB 1.859 40.340 38.460 0.036 0.000 1.131 316 Y HN 0.760 nan 8.280 nan 0.000 0.462 317 T N -1.906 112.718 114.554 0.116 0.000 2.847 317 T HA 0.059 4.408 4.350 -0.001 0.000 0.279 317 T C 1.304 175.902 174.700 -0.169 0.000 0.984 317 T CA -0.638 61.445 62.100 -0.028 0.000 0.988 317 T CB 1.100 69.925 68.868 -0.072 0.000 1.040 317 T HN 0.708 nan 8.240 nan 0.000 0.528 318 E N 1.643 121.481 120.200 -0.602 0.000 2.130 318 E HA -0.276 4.074 4.350 -0.001 0.000 0.196 318 E C 1.235 177.670 176.600 -0.275 0.000 0.998 318 E CA 1.996 57.934 56.400 -0.769 0.000 0.806 318 E CB -0.714 28.434 29.700 -0.920 0.000 0.738 318 E HN 0.876 nan 8.360 nan 0.000 0.459 319 D N 0.963 121.240 120.400 -0.205 0.000 2.371 319 D HA -0.130 4.509 4.640 -0.001 0.000 0.221 319 D C 0.750 176.952 176.300 -0.164 0.000 0.986 319 D CA 0.525 54.437 54.000 -0.148 0.000 0.899 319 D CB -0.275 40.455 40.800 -0.116 0.000 0.902 319 D HN 0.480 nan 8.370 nan 0.000 0.530 320 E N 0.148 120.284 120.200 -0.108 0.000 2.501 320 E HA 0.183 4.533 4.350 -0.001 0.000 0.200 320 E C -0.329 176.241 176.600 -0.049 0.000 1.016 320 E CA -0.161 56.180 56.400 -0.099 0.000 0.921 320 E CB 1.502 31.292 29.700 0.149 0.000 1.034 320 E HN 0.047 nan 8.360 nan 0.000 0.468 321 V N 2.738 122.616 119.914 -0.059 0.000 2.334 321 V HA 0.236 4.355 4.120 -0.001 0.000 0.281 321 V C -0.275 175.756 176.094 -0.105 0.000 1.016 321 V CA -0.533 61.742 62.300 -0.041 0.000 0.832 321 V CB 1.200 33.076 31.823 0.088 0.000 0.999 321 V HN 0.213 nan 8.190 nan 0.000 0.439 322 L N 4.857 125.960 121.223 -0.201 0.000 2.259 322 L HA 0.363 4.702 4.340 -0.001 0.000 0.288 322 L C 0.037 176.819 176.870 -0.145 0.000 1.051 322 L CA -0.212 54.453 54.840 -0.291 0.000 0.824 322 L CB 0.648 42.288 42.059 -0.698 0.000 1.206 322 L HN 0.639 nan 8.230 nan 0.000 0.429 323 W N 4.496 125.699 121.300 -0.162 0.000 2.210 323 W HA 0.195 4.855 4.660 -0.001 0.000 0.330 323 W C 1.008 177.519 176.519 -0.013 0.000 1.334 323 W CA 1.149 58.440 57.345 -0.089 0.000 1.227 323 W CB 1.217 30.633 29.460 -0.074 0.000 1.178 323 W HN 0.787 nan 8.180 nan 0.000 0.560 324 G N 2.987 111.702 108.800 -0.142 0.000 2.160 324 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.251 324 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.251 324 G C -0.001 174.888 174.900 -0.018 0.000 1.008 324 G CA 0.153 45.250 45.100 -0.005 0.000 0.724 324 G HN 0.784 nan 8.290 nan 0.000 0.514 325 H N -0.904 117.994 119.070 -0.285 0.000 2.616 325 H HA 0.705 5.260 4.556 -0.001 0.000 0.353 325 H C 0.190 175.208 175.328 -0.518 0.000 1.170 325 H CA -0.757 55.062 56.048 -0.382 0.000 1.212 325 H CB 1.913 31.482 29.762 -0.323 0.000 1.653 325 H HN 0.297 nan 8.280 nan 0.000 0.537 326 R N 1.646 121.739 120.500 -0.678 0.000 2.698 326 R HA 0.254 4.593 4.340 -0.001 0.000 0.275 326 R C -1.489 174.391 176.300 -0.701 0.000 1.001 326 R CA -0.629 55.052 56.100 -0.698 0.000 0.896 326 R CB 1.478 31.246 30.300 -0.886 0.000 1.218 326 R HN 0.307 nan 8.270 nan 0.000 0.462 327 F N 2.336 122.119 119.950 -0.278 0.000 2.418 327 F HA 0.312 4.838 4.527 -0.001 0.000 0.341 327 F C 0.319 176.127 175.800 0.013 0.000 1.120 327 F CA 0.156 58.107 58.000 -0.082 0.000 1.232 327 F CB 0.582 39.547 39.000 -0.058 0.000 1.175 327 F HN 0.342 nan 8.300 nan 0.000 0.569 328 F N 2.499 122.672 119.950 0.370 0.000 2.410 328 F HA 0.317 4.843 4.527 -0.001 0.000 0.334 328 F C -1.733 174.185 175.800 0.197 0.000 1.134 328 F CA -1.728 56.469 58.000 0.329 0.000 1.227 328 F CB 0.083 39.225 39.000 0.238 0.000 1.194 328 F HN 0.244 nan 8.300 nan 0.000 0.571 329 P HA 0.096 nan 4.420 nan 0.000 0.274 329 P C 0.198 177.585 177.300 0.144 0.000 1.231 329 P CA -0.124 63.084 63.100 0.181 0.000 0.790 329 P CB 0.964 32.754 31.700 0.150 0.000 0.951 330 V N -0.828 119.121 119.914 0.059 0.000 3.572 330 V HA 0.311 4.431 4.120 -0.001 0.000 0.260 330 V C 0.652 176.748 176.094 0.004 0.000 1.324 330 V CA 0.316 62.621 62.300 0.008 0.000 1.068 330 V CB -0.575 31.200 31.823 -0.079 0.000 0.837 330 V HN 0.243 nan 8.190 nan 0.000 0.450 331 I N 2.410 123.000 120.570 0.033 0.000 2.365 331 I HA 0.709 4.878 4.170 -0.001 0.000 0.291 331 I C 0.663 176.859 176.117 0.132 0.000 1.004 331 I CA 0.755 62.106 61.300 0.085 0.000 1.311 331 I CB 1.124 39.177 38.000 0.088 0.000 1.401 331 I HN 0.439 nan 8.210 nan 0.000 0.491 339 K N 0.949 121.435 120.400 0.143 0.000 2.164 339 K HA 0.935 5.254 4.320 -0.001 0.000 0.258 339 K C -1.308 175.354 176.600 0.103 0.000 0.951 339 K CA -0.788 55.555 56.287 0.094 0.000 0.844 339 K CB 1.962 34.495 32.500 0.054 0.000 1.099 339 K HN 0.552 nan 8.250 nan 0.000 0.435 340 V N 2.575 122.549 119.914 0.099 0.000 2.357 340 V HA 0.254 4.373 4.120 -0.001 0.000 0.284 340 V C -0.678 175.446 176.094 0.050 0.000 1.018 340 V CA -0.811 61.504 62.300 0.024 0.000 0.841 340 V CB 1.382 33.187 31.823 -0.030 0.000 0.991 340 V HN 0.959 nan 8.190 nan 0.000 0.437 341 D N 3.417 123.818 120.400 0.001 0.000 2.441 341 D HA 0.216 4.855 4.640 -0.001 0.000 0.221 341 D C 0.405 176.731 176.300 0.043 0.000 1.156 341 D CA -0.222 53.817 54.000 0.066 0.000 0.896 341 D CB 0.513 41.345 40.800 0.054 0.000 1.028 341 D HN 0.496 nan 8.370 nan 0.000 0.509 342 Y N 1.330 121.682 120.300 0.087 0.000 2.632 342 Y HA -0.080 4.469 4.550 -0.001 0.000 0.301 342 Y C 2.490 178.447 175.900 0.096 0.000 1.172 342 Y CA 0.710 58.860 58.100 0.083 0.000 1.328 342 Y CB -0.108 38.334 38.460 -0.029 0.000 1.016 342 Y HN 0.422 nan 8.280 nan 0.000 0.529 343 S N -1.148 114.669 115.700 0.195 0.000 2.489 343 S HA -0.100 4.370 4.470 -0.001 0.000 0.228 343 S C 1.454 176.137 174.600 0.138 0.000 0.995 343 S CA 0.549 58.838 58.200 0.148 0.000 0.934 343 S CB 0.021 63.275 63.200 0.089 0.000 0.771 343 S HN 0.324 nan 8.310 nan 0.000 0.522 344 Q N -0.241 119.635 119.800 0.127 0.000 2.282 344 Q HA 0.343 4.682 4.340 -0.001 0.000 0.206 344 Q C 1.061 177.184 176.000 0.204 0.000 0.878 344 Q CA -0.166 55.704 55.803 0.112 0.000 0.944 344 Q CB -0.600 28.171 28.738 0.055 0.000 1.100 344 Q HN 0.623 nan 8.270 nan 0.000 0.509 345 F N 1.857 121.815 119.950 0.013 0.000 2.087 345 F HA -0.284 4.243 4.527 -0.001 0.000 0.299 345 F C 1.867 177.669 175.800 0.003 0.000 1.100 345 F CA 1.926 59.873 58.000 -0.087 0.000 1.226 345 F CB 0.190 39.055 39.000 -0.226 0.000 0.983 345 F HN 0.247 nan 8.300 nan 0.000 0.479 346 H N -0.554 118.749 119.070 0.389 0.000 2.563 346 H HA 0.378 4.933 4.556 -0.001 0.000 0.264 346 H C 0.922 176.427 175.328 0.295 0.000 0.957 346 H CA 0.521 56.763 56.048 0.324 0.000 1.173 346 H CB -0.730 29.197 29.762 0.275 0.000 1.420 346 H HN 0.202 nan 8.280 nan 0.000 0.551 347 A N 1.974 125.034 122.820 0.400 0.000 2.440 347 A HA 0.382 4.702 4.320 -0.001 0.000 0.251 347 A C 0.766 178.684 177.584 0.556 0.000 1.089 347 A CA 0.259 52.545 52.037 0.415 0.000 0.779 347 A CB 0.047 19.193 19.000 0.243 0.000 1.022 347 A HN 0.371 nan 8.150 nan 0.000 0.492 348 T N -0.575 114.253 114.554 0.457 0.000 2.883 348 T HA 0.780 5.130 4.350 -0.001 0.000 0.301 348 T C -0.612 174.255 174.700 0.278 0.000 1.158 348 T CA -0.558 61.645 62.100 0.171 0.000 1.007 348 T CB 1.267 70.049 68.868 -0.145 0.000 1.186 348 T HN 1.355 nan 8.240 nan 0.000 0.499 349 F N -2.116 117.667 119.950 -0.279 0.000 2.613 349 F HA 0.929 5.455 4.527 -0.001 0.000 0.314 349 F C -0.150 175.281 175.800 -0.614 0.000 1.075 349 F CA -1.219 56.557 58.000 -0.374 0.000 0.945 349 F CB 0.469 39.228 39.000 -0.401 0.000 1.310 349 F HN 0.871 nan 8.300 nan 0.000 0.467 350 E N 0.799 120.693 120.200 -0.510 0.000 2.354 350 E HA 0.636 4.985 4.350 -0.001 0.000 0.269 350 E C -0.766 175.712 176.600 -0.204 0.000 1.036 350 E CA -0.113 55.987 56.400 -0.500 0.000 0.876 350 E CB 1.074 30.596 29.700 -0.297 0.000 1.009 350 E HN 1.564 nan 8.360 nan 0.000 0.416 351 V N -1.315 118.468 119.914 -0.219 0.000 3.007 351 V HA 0.751 4.870 4.120 -0.001 0.000 0.311 351 V C -2.893 173.155 176.094 -0.076 0.000 1.120 351 V CA -2.854 59.377 62.300 -0.116 0.000 0.980 351 V CB 1.787 33.497 31.823 -0.188 0.000 1.033 351 V HN 0.545 nan 8.190 nan 0.000 0.429 352 P HA 0.264 nan 4.420 nan 0.000 0.256 352 P C -0.453 176.824 177.300 -0.038 0.000 1.189 352 P CA 0.856 63.941 63.100 -0.025 0.000 0.808 352 P CB -0.122 31.570 31.700 -0.013 0.000 0.793 353 T N 4.853 119.393 114.554 -0.022 0.000 2.881 353 T HA 0.419 4.769 4.350 -0.001 0.000 0.290 353 T C -2.497 172.208 174.700 0.008 0.000 1.000 353 T CA -1.664 60.421 62.100 -0.025 0.000 0.978 353 T CB 1.147 69.979 68.868 -0.060 0.000 0.997 353 T HN 0.055 nan 8.240 nan 0.000 0.443 354 P HA 0.164 nan 4.420 nan 0.000 0.266 354 P C -1.695 175.493 177.300 -0.187 0.000 1.195 354 P CA -1.168 61.691 63.100 -0.403 0.000 0.768 354 P CB 0.430 31.627 31.700 -0.838 0.000 0.838 355 P HA -0.057 nan 4.420 nan 0.000 0.240 355 P C -0.157 177.002 177.300 -0.234 0.000 1.190 355 P CA 0.656 63.593 63.100 -0.273 0.000 0.781 355 P CB 0.002 31.534 31.700 -0.281 0.000 0.931 356 Y N 0.672 121.012 120.300 0.066 0.000 2.301 356 Y HA 0.474 5.023 4.550 -0.001 0.000 0.328 356 Y C 0.958 176.961 175.900 0.170 0.000 1.242 356 Y CA -2.349 55.778 58.100 0.045 0.000 1.323 356 Y CB -0.706 37.772 38.460 0.029 0.000 1.266 356 Y HN -0.154 nan 8.280 nan 0.000 0.527 357 S N 0.328 116.224 115.700 0.326 0.000 2.614 357 S HA 0.212 4.681 4.470 -0.001 0.000 0.265 357 S C 0.865 175.575 174.600 0.183 0.000 1.303 357 S CA -0.388 57.979 58.200 0.278 0.000 1.000 357 S CB 1.142 64.412 63.200 0.117 0.000 0.935 357 S HN 0.639 nan 8.310 nan 0.000 0.551 358 V N 1.678 121.674 119.914 0.137 0.000 2.392 358 V HA -0.164 3.956 4.120 -0.001 0.000 0.249 358 V C 2.698 178.748 176.094 -0.073 0.000 1.059 358 V CA 2.270 64.625 62.300 0.092 0.000 1.051 358 V CB -1.069 30.871 31.823 0.195 0.000 0.658 358 V HN 0.999 nan 8.190 nan 0.000 0.455 359 K N 0.134 120.299 120.400 -0.391 0.000 2.057 359 K HA -0.197 4.122 4.320 -0.001 0.000 0.206 359 K C 2.130 178.585 176.600 -0.241 0.000 1.050 359 K CA 1.709 57.630 56.287 -0.610 0.000 0.935 359 K CB -0.088 31.844 32.500 -0.946 0.000 0.715 359 K HN 0.585 nan 8.250 nan 0.000 0.439 360 E N 0.270 120.369 120.200 -0.167 0.000 2.150 360 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 360 E C 2.148 178.616 176.600 -0.219 0.000 0.985 360 E CA 0.985 57.305 56.400 -0.134 0.000 0.814 360 E CB 0.064 29.730 29.700 -0.056 0.000 0.752 360 E HN 0.423 nan 8.360 nan 0.000 0.466 361 Q N 0.790 120.442 119.800 -0.247 0.000 2.084 361 Q HA -0.172 4.167 4.340 -0.001 0.000 0.202 361 Q C 1.930 177.819 176.000 -0.185 0.000 0.978 361 Q CA 1.227 56.817 55.803 -0.354 0.000 0.844 361 Q CB -0.056 28.567 28.738 -0.192 0.000 0.898 361 Q HN 0.353 nan 8.270 nan 0.000 0.426 362 E N 0.792 120.939 120.200 -0.087 0.000 2.152 362 E HA -0.158 4.192 4.350 -0.001 0.000 0.192 362 E C 1.812 178.387 176.600 -0.042 0.000 0.983 362 E CA 0.753 57.136 56.400 -0.029 0.000 0.818 362 E CB 0.071 29.802 29.700 0.051 0.000 0.758 362 E HN 0.409 nan 8.360 nan 0.000 0.467 363 E N 0.764 120.925 120.200 -0.066 0.000 2.047 363 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 363 E C 2.024 178.585 176.600 -0.065 0.000 0.987 363 E CA 0.923 57.291 56.400 -0.054 0.000 0.799 363 E CB -0.084 29.579 29.700 -0.061 0.000 0.752 363 E HN 0.240 nan 8.360 nan 0.000 0.449 364 M N 0.684 120.221 119.600 -0.106 0.000 2.446 364 M HA -0.099 4.380 4.480 -0.001 0.000 0.263 364 M C 2.280 178.532 176.300 -0.080 0.000 1.066 364 M CA 0.826 56.063 55.300 -0.104 0.000 1.087 364 M CB -0.021 32.477 32.600 -0.170 0.000 1.406 364 M HN 0.168 nan 8.290 nan 0.000 0.459 365 L N 0.120 121.299 121.223 -0.074 0.000 2.127 365 L HA -0.075 4.264 4.340 -0.001 0.000 0.203 365 L C 2.109 178.962 176.870 -0.028 0.000 1.080 365 L CA 0.735 55.547 54.840 -0.047 0.000 0.768 365 L CB -0.041 41.993 42.059 -0.041 0.000 0.924 365 L HN 0.223 nan 8.230 nan 0.000 0.444 366 L N -0.027 121.182 121.223 -0.023 0.000 2.043 366 L HA -0.285 4.054 4.340 -0.001 0.000 0.212 366 L C 2.783 179.645 176.870 -0.013 0.000 1.075 366 L CA 2.144 56.976 54.840 -0.012 0.000 0.752 366 L CB -0.616 41.439 42.059 -0.007 0.000 0.891 366 L HN 0.480 nan 8.230 nan 0.000 0.432 367 M N -1.901 117.688 119.600 -0.018 0.000 2.115 367 M HA 0.027 4.506 4.480 -0.001 0.000 0.261 367 M C 1.435 177.727 176.300 -0.014 0.000 1.079 367 M CA 1.019 56.310 55.300 -0.015 0.000 1.143 367 M CB -0.576 32.013 32.600 -0.017 0.000 1.332 367 M HN -0.043 nan 8.290 nan 0.000 0.421 368 S N 0.000 115.689 115.700 -0.019 0.000 2.498 368 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 368 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 368 S CB 0.000 63.189 63.200 -0.018 0.000 0.593 368 S HN 0.000 nan 8.310 nan 0.000 0.517