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 1zr5_1_B DATA FIRST_RESID 181 DATA SEQUENCE FTVLSTKSLF LGQKLNLIHS EISNLAGFEV EAIINPTNAD IDLKDDLGNT DATA SEQUENCE LEKKGGKEFV EAVLELRKKN GPLEVAGAAV SAGHGLPAKF VIHCNSPVWG DATA SEQUENCE ADKCEELLEK TVKNCLALAD DKKLKSIAFP SIGSGRNGFP KQTAAQLILK DATA SEQUENCE AISSYFVSTM SSSIKTVYFV LFDSESIGIY VQEMAKL 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 181 F HA 0.000 nan 4.527 nan 0.000 0.279 181 F C 0.000 175.836 175.800 0.059 0.000 0.967 181 F CA 0.000 58.005 58.000 0.009 0.000 1.383 181 F CB 0.000 38.989 39.000 -0.018 0.000 1.145 182 T N -0.311 114.379 114.554 0.228 0.000 2.807 182 T HA 0.688 5.038 4.350 0.001 0.000 0.279 182 T C -0.653 174.153 174.700 0.177 0.000 0.993 182 T CA -0.942 61.264 62.100 0.176 0.000 0.970 182 T CB 1.904 70.841 68.868 0.116 0.000 0.950 182 T HN 0.359 nan 8.240 nan 0.000 0.441 183 V N 4.785 124.796 119.914 0.163 0.000 2.446 183 V HA 0.127 4.248 4.120 0.001 0.000 0.276 183 V C 1.087 177.250 176.094 0.116 0.000 1.030 183 V CA 0.028 62.422 62.300 0.157 0.000 1.033 183 V CB 0.109 32.025 31.823 0.154 0.000 0.993 183 V HN 0.879 nan 8.190 nan 0.000 0.477 184 L N 3.770 125.064 121.223 0.118 0.000 2.408 184 L HA 0.277 4.618 4.340 0.001 0.000 0.215 184 L C 0.924 177.840 176.870 0.076 0.000 1.081 184 L CA 0.643 55.533 54.840 0.084 0.000 0.840 184 L CB 0.462 42.569 42.059 0.080 0.000 1.002 184 L HN 0.702 nan 8.230 nan 0.000 0.468 185 S N -1.524 114.233 115.700 0.095 0.000 2.567 185 S HA 0.579 5.050 4.470 0.001 0.000 0.270 185 S C -0.934 173.716 174.600 0.084 0.000 1.152 185 S CA -0.479 57.769 58.200 0.081 0.000 0.835 185 S CB 2.034 65.286 63.200 0.087 0.000 1.115 185 S HN -0.015 nan 8.310 nan 0.000 0.459 186 T N 2.573 117.162 114.554 0.058 0.000 2.896 186 T HA 0.731 5.082 4.350 0.001 0.000 0.297 186 T C -1.500 173.216 174.700 0.027 0.000 1.108 186 T CA -0.802 61.321 62.100 0.038 0.000 1.004 186 T CB 1.819 70.698 68.868 0.018 0.000 1.159 186 T HN 0.642 nan 8.240 nan 0.000 0.499 187 K N 0.997 121.404 120.400 0.012 0.000 2.582 187 K HA 0.372 4.693 4.320 0.001 0.000 0.259 187 K C -1.146 175.437 176.600 -0.028 0.000 0.973 187 K CA -0.347 55.938 56.287 -0.003 0.000 0.880 187 K CB 1.696 34.208 32.500 0.020 0.000 1.310 187 K HN 0.631 nan 8.250 nan 0.000 0.443 188 S N 2.788 118.457 115.700 -0.053 0.000 2.580 188 S HA 0.344 4.815 4.470 0.001 0.000 0.274 188 S C -0.060 174.495 174.600 -0.075 0.000 1.329 188 S CA -0.543 57.612 58.200 -0.075 0.000 1.036 188 S CB 0.450 63.599 63.200 -0.085 0.000 0.919 188 S HN 0.350 nan 8.310 nan 0.000 0.515 189 L N 1.659 122.843 121.223 -0.066 0.000 2.416 189 L HA 0.445 4.785 4.340 0.001 0.000 0.263 189 L C 1.108 177.972 176.870 -0.010 0.000 1.065 189 L CA -0.034 54.803 54.840 -0.006 0.000 0.798 189 L CB -0.021 42.077 42.059 0.065 0.000 1.267 189 L HN 0.669 nan 8.230 nan 0.000 0.467 190 F N 0.007 119.957 119.950 0.001 0.000 2.225 190 F HA -0.223 4.304 4.527 0.000 0.000 0.302 190 F C 1.603 177.398 175.800 -0.008 0.000 1.068 190 F CA 1.288 59.290 58.000 0.003 0.000 1.327 190 F CB -0.149 38.863 39.000 0.021 0.000 1.043 190 F HN 0.205 nan 8.300 nan 0.000 0.506 191 L N -1.430 119.881 121.223 0.146 0.000 2.906 191 L HA 0.366 4.706 4.340 0.001 0.000 0.255 191 L C 1.376 178.229 176.870 -0.028 0.000 1.166 191 L CA 0.640 55.517 54.840 0.062 0.000 0.977 191 L CB 0.436 42.541 42.059 0.077 0.000 1.313 191 L HN 0.147 nan 8.230 nan 0.000 0.549 192 G N -0.923 107.841 108.800 -0.060 0.000 2.159 192 G HA2 -0.257 3.704 3.960 0.001 0.000 0.227 192 G HA3 -0.257 3.704 3.960 0.001 0.000 0.227 192 G C 0.199 175.012 174.900 -0.144 0.000 0.986 192 G CA -0.317 44.730 45.100 -0.089 0.000 0.651 192 G HN 0.343 nan 8.290 nan 0.000 0.523 193 Q N 0.856 120.513 119.800 -0.237 0.000 2.288 193 Q HA 0.581 4.922 4.340 0.001 0.000 0.254 193 Q C 0.323 176.189 176.000 -0.222 0.000 0.932 193 Q CA 0.119 55.724 55.803 -0.330 0.000 0.902 193 Q CB 0.964 29.257 28.738 -0.742 0.000 1.203 193 Q HN 0.277 nan 8.270 nan 0.000 0.415 194 K N 2.100 122.385 120.400 -0.192 0.000 2.201 194 K HA 0.348 4.668 4.320 0.001 0.000 0.278 194 K C -0.906 175.594 176.600 -0.166 0.000 1.027 194 K CA -0.814 55.381 56.287 -0.153 0.000 0.909 194 K CB 1.001 33.409 32.500 -0.154 0.000 1.062 194 K HN 0.317 nan 8.250 nan 0.000 0.465 195 L N 3.117 124.288 121.223 -0.087 0.000 2.287 195 L HA 0.301 4.642 4.340 0.001 0.000 0.287 195 L C -0.504 176.360 176.870 -0.011 0.000 1.022 195 L CA -0.196 54.628 54.840 -0.027 0.000 0.814 195 L CB 0.808 42.948 42.059 0.136 0.000 1.217 195 L HN 0.563 nan 8.230 nan 0.000 0.420 196 N N 3.895 122.550 118.700 -0.075 0.000 2.399 196 N HA 0.476 5.216 4.740 0.001 0.000 0.280 196 N C -1.188 174.456 175.510 0.224 0.000 1.008 196 N CA -0.637 52.432 53.050 0.033 0.000 0.894 196 N CB 2.071 40.502 38.487 -0.094 0.000 1.273 196 N HN 0.435 nan 8.380 nan 0.000 0.486 197 L N 3.836 125.208 121.223 0.249 0.000 2.276 197 L HA 0.514 4.854 4.340 0.001 0.000 0.286 197 L C -1.188 175.810 176.870 0.213 0.000 1.061 197 L CA -0.462 54.538 54.840 0.267 0.000 0.807 197 L CB 0.537 42.725 42.059 0.214 0.000 1.177 197 L HN 0.502 nan 8.230 nan 0.000 0.429 198 I N 3.246 123.934 120.570 0.197 0.000 2.608 198 I HA 0.292 4.462 4.170 0.001 0.000 0.295 198 I C -0.456 175.747 176.117 0.143 0.000 1.049 198 I CA -0.429 60.969 61.300 0.164 0.000 1.063 198 I CB 1.926 39.981 38.000 0.092 0.000 1.248 198 I HN 0.475 nan 8.210 nan 0.000 0.424 199 H N 4.358 123.470 119.070 0.070 0.000 2.467 199 H HA 0.839 5.395 4.556 0.000 0.000 0.326 199 H C -0.804 174.561 175.328 0.062 0.000 1.094 199 H CA 0.056 56.136 56.048 0.053 0.000 1.253 199 H CB 1.131 30.904 29.762 0.019 0.000 1.439 199 H HN 0.535 nan 8.280 nan 0.000 0.479 200 S N 3.365 118.744 115.700 -0.534 0.000 2.608 200 S HA 0.142 4.613 4.470 0.001 0.000 0.285 200 S C -1.557 172.889 174.600 -0.256 0.000 1.108 200 S CA -0.955 57.008 58.200 -0.395 0.000 0.858 200 S CB 0.650 63.696 63.200 -0.257 0.000 1.077 200 S HN 0.764 nan 8.310 nan 0.000 0.450 201 E N 2.184 122.207 120.200 -0.295 0.000 2.413 201 E HA 0.161 4.511 4.350 0.001 0.000 0.263 201 E C 1.324 177.769 176.600 -0.258 0.000 1.015 201 E CA 0.185 56.311 56.400 -0.457 0.000 0.916 201 E CB 0.103 29.490 29.700 -0.522 0.000 0.947 201 E HN 0.527 nan 8.360 nan 0.000 0.440 202 I N 1.314 121.754 120.570 -0.217 0.000 2.300 202 I HA -0.369 3.801 4.170 0.001 0.000 0.252 202 I C 1.934 177.997 176.117 -0.089 0.000 1.119 202 I CA 1.800 63.038 61.300 -0.104 0.000 1.384 202 I CB -1.206 36.748 38.000 -0.076 0.000 1.062 202 I HN 0.493 nan 8.210 nan 0.000 0.426 203 S N 1.321 116.942 115.700 -0.133 0.000 2.348 203 S HA -0.203 4.267 4.470 0.001 0.000 0.221 203 S C 1.808 176.368 174.600 -0.067 0.000 1.033 203 S CA 1.467 59.608 58.200 -0.098 0.000 1.010 203 S CB -1.259 61.868 63.200 -0.122 0.000 0.891 203 S HN 0.600 nan 8.310 nan 0.000 0.442 204 N N 1.618 120.262 118.700 -0.093 0.000 2.513 204 N HA -0.059 4.682 4.740 0.001 0.000 0.187 204 N C 1.545 177.144 175.510 0.149 0.000 1.056 204 N CA 0.956 53.985 53.050 -0.035 0.000 0.907 204 N CB -0.413 37.939 38.487 -0.225 0.000 0.954 204 N HN 0.302 nan 8.380 nan 0.000 0.445 205 L N 1.779 123.059 121.223 0.095 0.000 2.081 205 L HA -0.187 4.154 4.340 0.001 0.000 0.212 205 L C 2.326 179.272 176.870 0.126 0.000 1.080 205 L CA 1.393 56.304 54.840 0.119 0.000 0.754 205 L CB -0.725 41.355 42.059 0.035 0.000 0.893 205 L HN 0.097 nan 8.230 nan 0.000 0.433 206 A N -0.658 122.196 122.820 0.056 0.000 1.908 206 A HA -0.106 4.215 4.320 0.001 0.000 0.218 206 A C 2.213 179.808 177.584 0.019 0.000 1.181 206 A CA 1.574 53.607 52.037 -0.006 0.000 0.627 206 A CB -1.470 17.492 19.000 -0.063 0.000 0.818 206 A HN 0.527 nan 8.150 nan 0.000 0.445 207 G N -2.025 106.833 108.800 0.097 0.000 2.920 207 G HA2 0.213 4.174 3.960 0.001 0.000 0.208 207 G HA3 0.213 4.174 3.960 0.001 0.000 0.208 207 G C 0.259 175.265 174.900 0.177 0.000 1.159 207 G CA -0.249 44.920 45.100 0.116 0.000 0.784 207 G HN 0.310 nan 8.290 nan 0.000 0.535 208 F N 2.692 122.603 119.950 -0.064 0.000 2.495 208 F HA 0.214 4.741 4.527 0.001 0.000 0.365 208 F C 0.572 176.158 175.800 -0.357 0.000 1.090 208 F CA -1.728 56.013 58.000 -0.431 0.000 1.235 208 F CB 0.622 39.277 39.000 -0.574 0.000 1.119 208 F HN 0.114 nan 8.300 nan 0.000 0.562 209 E N 6.017 125.727 120.200 -0.817 0.000 1.932 209 E HA 0.372 4.723 4.350 0.001 0.000 0.275 209 E C -0.742 175.305 176.600 -0.922 0.000 1.159 209 E CA -0.242 55.759 56.400 -0.665 0.000 0.905 209 E CB 1.229 30.676 29.700 -0.421 0.000 1.059 209 E HN 0.412 nan 8.360 nan 0.000 0.400 210 V N 2.290 121.814 119.914 -0.650 0.000 3.167 210 V HA -0.016 4.105 4.120 0.001 0.000 0.293 210 V C 0.340 176.289 176.094 -0.241 0.000 1.379 210 V CA -0.497 61.510 62.300 -0.489 0.000 1.019 210 V CB 2.299 33.743 31.823 -0.632 0.000 1.115 210 V HN 0.614 nan 8.190 nan 0.000 0.442 211 E N 2.564 122.689 120.200 -0.125 0.000 2.072 211 E HA 0.185 4.536 4.350 0.001 0.000 0.190 211 E C 0.489 177.086 176.600 -0.006 0.000 0.982 211 E CA 1.253 57.622 56.400 -0.051 0.000 0.803 211 E CB 0.350 30.053 29.700 0.004 0.000 0.755 211 E HN 0.788 nan 8.360 nan 0.000 0.453 212 A N 0.984 123.792 122.820 -0.020 0.000 2.401 212 A HA 0.678 4.998 4.320 0.001 0.000 0.310 212 A C -0.783 176.756 177.584 -0.074 0.000 1.075 212 A CA -0.582 51.444 52.037 -0.018 0.000 0.746 212 A CB 1.287 20.267 19.000 -0.033 0.000 1.277 212 A HN 0.053 nan 8.150 nan 0.000 0.425 213 I N 1.849 122.366 120.570 -0.087 0.000 2.582 213 I HA 0.348 4.519 4.170 0.001 0.000 0.292 213 I C -0.800 175.222 176.117 -0.159 0.000 1.066 213 I CA -0.426 60.812 61.300 -0.104 0.000 1.053 213 I CB 2.043 40.005 38.000 -0.063 0.000 1.241 213 I HN 0.514 nan 8.210 nan 0.000 0.421 214 I N 4.657 125.109 120.570 -0.197 0.000 2.325 214 I HA 0.164 4.334 4.170 0.001 0.000 0.291 214 I C -0.196 175.872 176.117 -0.081 0.000 1.019 214 I CA -0.204 60.978 61.300 -0.197 0.000 1.302 214 I CB 0.941 38.748 38.000 -0.323 0.000 1.401 214 I HN 0.532 nan 8.210 nan 0.000 0.485 215 N N 9.081 127.744 118.700 -0.063 0.000 2.511 215 N HA 0.387 5.127 4.740 0.001 0.000 0.249 215 N C -2.756 172.802 175.510 0.080 0.000 0.971 215 N CA -1.832 51.239 53.050 0.035 0.000 0.938 215 N CB 1.385 39.931 38.487 0.098 0.000 1.131 215 N HN 0.147 nan 8.380 nan 0.000 0.505 216 P HA 0.236 nan 4.420 nan 0.000 0.287 216 P C -0.460 176.895 177.300 0.092 0.000 1.307 216 P CA -0.271 62.877 63.100 0.082 0.000 0.777 216 P CB 1.196 32.939 31.700 0.073 0.000 0.883 217 T N 0.755 115.368 114.554 0.099 0.000 2.548 217 T HA 0.529 4.880 4.350 0.001 0.000 0.214 217 T C 0.143 174.882 174.700 0.065 0.000 0.873 217 T CA -0.412 61.736 62.100 0.080 0.000 1.180 217 T CB 0.178 69.091 68.868 0.075 0.000 1.960 217 T HN 0.356 nan 8.240 nan 0.000 0.505 218 N N -0.268 118.462 118.700 0.050 0.000 3.091 218 N HA 0.593 5.333 4.740 0.001 0.000 0.329 218 N C 1.195 176.723 175.510 0.029 0.000 1.430 218 N CA -0.404 52.672 53.050 0.043 0.000 0.755 218 N CB 0.338 38.848 38.487 0.038 0.000 1.626 218 N HN 0.730 nan 8.380 nan 0.000 0.614 219 A N -0.773 122.062 122.820 0.025 0.000 2.024 219 A HA -0.140 4.181 4.320 0.001 0.000 0.220 219 A C 0.672 178.256 177.584 -0.000 0.000 1.164 219 A CA 1.731 53.777 52.037 0.015 0.000 0.643 219 A CB -0.679 18.331 19.000 0.017 0.000 0.806 219 A HN 0.656 nan 8.150 nan 0.000 0.451 220 D N -0.861 119.535 120.400 -0.005 0.000 2.349 220 D HA 0.195 4.835 4.640 0.001 0.000 0.214 220 D C 0.685 176.957 176.300 -0.047 0.000 1.063 220 D CA 0.001 53.988 54.000 -0.022 0.000 0.847 220 D CB -0.205 40.586 40.800 -0.015 0.000 0.933 220 D HN 0.518 nan 8.370 nan 0.000 0.513 221 I N 1.757 122.298 120.570 -0.048 0.000 6.111 221 I HA -0.293 3.878 4.170 0.001 0.000 0.126 221 I C -0.003 176.057 176.117 -0.094 0.000 1.680 221 I CA 0.447 61.689 61.300 -0.097 0.000 2.435 221 I CB -1.570 36.298 38.000 -0.220 0.000 3.160 221 I HN 0.159 nan 8.210 nan 0.000 0.275 222 D N 2.714 123.089 120.400 -0.042 0.000 2.390 222 D HA 0.278 4.918 4.640 0.001 0.000 0.249 222 D C -0.112 176.190 176.300 0.003 0.000 1.144 222 D CA -0.318 53.667 54.000 -0.026 0.000 0.880 222 D CB 1.392 42.185 40.800 -0.011 0.000 1.182 222 D HN 0.267 nan 8.370 nan 0.000 0.451 223 L N 2.494 123.726 121.223 0.015 0.000 2.358 223 L HA 0.259 4.600 4.340 0.001 0.000 0.274 223 L C 0.700 177.603 176.870 0.054 0.000 1.136 223 L CA -0.172 54.706 54.840 0.063 0.000 0.970 223 L CB -0.011 42.116 42.059 0.114 0.000 1.314 223 L HN 0.333 nan 8.230 nan 0.000 0.427 224 K N 3.133 123.561 120.400 0.046 0.000 3.146 224 K HA 0.314 4.634 4.320 0.001 0.000 0.168 224 K C -1.524 175.096 176.600 0.034 0.000 1.075 224 K CA -0.223 56.084 56.287 0.034 0.000 0.843 224 K CB 0.342 32.857 32.500 0.025 0.000 1.002 224 K HN 0.618 nan 8.250 nan 0.000 0.597 225 D N -0.880 119.542 120.400 0.036 0.000 2.751 225 D HA 0.029 4.670 4.640 0.001 0.000 0.236 225 D C -0.252 176.063 176.300 0.024 0.000 1.196 225 D CA -0.479 53.538 54.000 0.029 0.000 0.741 225 D CB 0.634 41.455 40.800 0.035 0.000 1.474 225 D HN -0.095 nan 8.370 nan 0.000 0.452 226 D N 0.347 120.751 120.400 0.007 0.000 3.691 226 D HA -0.271 4.370 4.640 0.001 0.000 0.228 226 D C 1.840 178.139 176.300 -0.002 0.000 1.236 226 D CA 2.537 56.531 54.000 -0.010 0.000 0.888 226 D CB -0.262 40.518 40.800 -0.033 0.000 0.969 226 D HN 0.447 nan 8.370 nan 0.000 0.560 227 L N 0.431 121.659 121.223 0.008 0.000 1.994 227 L HA -0.017 4.324 4.340 0.001 0.000 0.208 227 L C 2.312 179.211 176.870 0.048 0.000 1.071 227 L CA 2.802 57.654 54.840 0.019 0.000 0.745 227 L CB -1.114 40.962 42.059 0.028 0.000 0.892 227 L HN 0.142 nan 8.230 nan 0.000 0.431 228 G N -0.628 108.217 108.800 0.074 0.000 2.553 228 G HA2 -0.390 3.570 3.960 0.001 0.000 0.218 228 G HA3 -0.390 3.570 3.960 0.001 0.000 0.218 228 G C 1.514 176.479 174.900 0.108 0.000 1.195 228 G CA 1.135 46.305 45.100 0.117 0.000 0.779 228 G HN 0.598 nan 8.290 nan 0.000 0.577 229 N N -0.525 118.215 118.700 0.066 0.000 2.094 229 N HA -0.170 4.570 4.740 0.001 0.000 0.191 229 N C 2.296 177.828 175.510 0.037 0.000 1.023 229 N CA 1.683 54.763 53.050 0.051 0.000 0.857 229 N CB -0.166 38.337 38.487 0.026 0.000 1.013 229 N HN 0.376 nan 8.380 nan 0.000 0.426 230 T N 0.394 114.957 114.554 0.015 0.000 2.904 230 T HA -0.004 4.346 4.350 0.001 0.000 0.267 230 T C 1.807 176.488 174.700 -0.032 0.000 1.059 230 T CA 0.343 62.436 62.100 -0.011 0.000 1.137 230 T CB 0.040 68.891 68.868 -0.028 0.000 0.879 230 T HN -0.017 nan 8.240 nan 0.000 0.467 231 L N 1.375 122.583 121.223 -0.025 0.000 2.131 231 L HA 0.097 4.437 4.340 0.001 0.000 0.210 231 L C 2.457 179.249 176.870 -0.129 0.000 1.092 231 L CA 1.641 56.400 54.840 -0.135 0.000 0.759 231 L CB -0.801 41.234 42.059 -0.040 0.000 0.903 231 L HN 0.404 nan 8.230 nan 0.000 0.435 232 E N -0.867 119.397 120.200 0.108 0.000 2.107 232 E HA -0.159 4.192 4.350 0.001 0.000 0.191 232 E C 1.991 178.642 176.600 0.085 0.000 0.982 232 E CA 0.564 57.080 56.400 0.193 0.000 0.809 232 E CB 0.145 29.950 29.700 0.176 0.000 0.756 232 E HN 0.379 nan 8.360 nan 0.000 0.459 233 K N 1.005 121.422 120.400 0.028 0.000 2.025 233 K HA -0.122 4.199 4.320 0.001 0.000 0.207 233 K C 1.961 178.551 176.600 -0.016 0.000 1.049 233 K CA 0.949 57.241 56.287 0.008 0.000 0.933 233 K CB -0.307 32.191 32.500 -0.004 0.000 0.714 233 K HN -0.078 nan 8.250 nan 0.000 0.438 234 K N 0.517 120.884 120.400 -0.055 0.000 2.504 234 K HA -0.013 4.307 4.320 0.001 0.000 0.195 234 K C 1.630 178.165 176.600 -0.109 0.000 1.036 234 K CA 0.735 56.974 56.287 -0.080 0.000 0.984 234 K CB -0.047 32.394 32.500 -0.099 0.000 0.788 234 K HN 0.279 nan 8.250 nan 0.000 0.488 235 G N -0.872 107.863 108.800 -0.109 0.000 2.743 235 G HA2 0.326 4.287 3.960 0.001 0.000 0.206 235 G HA3 0.326 4.287 3.960 0.001 0.000 0.206 235 G C 0.476 175.437 174.900 0.102 0.000 1.115 235 G CA 0.152 45.205 45.100 -0.077 0.000 0.782 235 G HN 0.533 nan 8.290 nan 0.000 0.524 236 G N 0.352 109.207 108.800 0.092 0.000 2.796 236 G HA2 -0.288 3.673 3.960 0.001 0.000 0.226 236 G HA3 -0.288 3.673 3.960 0.001 0.000 0.226 236 G C 0.712 175.674 174.900 0.104 0.000 1.381 236 G CA 0.391 45.539 45.100 0.080 0.000 0.867 236 G HN 0.453 nan 8.290 nan 0.000 0.552 237 K N -0.110 120.318 120.400 0.048 0.000 2.063 237 K HA -0.146 4.174 4.320 0.001 0.000 0.208 237 K C 2.340 178.934 176.600 -0.011 0.000 1.048 237 K CA 2.126 58.424 56.287 0.018 0.000 0.928 237 K CB -0.245 32.251 32.500 -0.007 0.000 0.713 237 K HN 0.554 nan 8.250 nan 0.000 0.442 238 E N 0.105 120.284 120.200 -0.036 0.000 2.068 238 E HA -0.261 4.090 4.350 0.001 0.000 0.207 238 E C 1.824 178.339 176.600 -0.142 0.000 1.032 238 E CA 1.853 58.152 56.400 -0.169 0.000 0.839 238 E CB -0.449 29.158 29.700 -0.156 0.000 0.758 238 E HN 0.425 nan 8.360 nan 0.000 0.457 239 F N 1.271 121.194 119.950 -0.045 0.000 2.206 239 F HA -0.160 4.367 4.527 0.000 0.000 0.298 239 F C 2.354 178.191 175.800 0.062 0.000 1.090 239 F CA 1.425 59.481 58.000 0.094 0.000 1.323 239 F CB -0.188 38.880 39.000 0.114 0.000 1.028 239 F HN -0.070 nan 8.300 nan 0.000 0.492 240 V N -1.447 118.433 119.914 -0.056 0.000 2.427 240 V HA -0.148 3.973 4.120 0.001 0.000 0.248 240 V C 2.126 178.117 176.094 -0.172 0.000 1.051 240 V CA 1.986 64.193 62.300 -0.155 0.000 1.048 240 V CB -0.781 31.043 31.823 0.001 0.000 0.666 240 V HN 0.326 nan 8.190 nan 0.000 0.456 241 E N 1.131 121.258 120.200 -0.123 0.000 2.077 241 E HA -0.134 4.216 4.350 0.001 0.000 0.193 241 E C 2.441 178.967 176.600 -0.123 0.000 0.989 241 E CA 1.637 57.970 56.400 -0.110 0.000 0.800 241 E CB -0.440 29.201 29.700 -0.099 0.000 0.746 241 E HN 0.728 nan 8.360 nan 0.000 0.452 242 A N 1.291 124.028 122.820 -0.138 0.000 1.908 242 A HA -0.171 4.150 4.320 0.001 0.000 0.218 242 A C 2.541 180.054 177.584 -0.118 0.000 1.181 242 A CA 1.995 53.993 52.037 -0.064 0.000 0.627 242 A CB -0.831 18.232 19.000 0.104 0.000 0.818 242 A HN 0.231 nan 8.150 nan 0.000 0.445 243 V N -2.395 117.358 119.914 -0.269 0.000 2.453 243 V HA -0.129 3.992 4.120 0.001 0.000 0.247 243 V C 2.240 178.221 176.094 -0.188 0.000 1.048 243 V CA 1.828 63.962 62.300 -0.277 0.000 1.049 243 V CB -0.960 30.603 31.823 -0.432 0.000 0.672 243 V HN 0.324 nan 8.190 nan 0.000 0.457 244 L N 0.623 121.753 121.223 -0.156 0.000 2.201 244 L HA -0.016 4.325 4.340 0.001 0.000 0.212 244 L C 2.542 179.367 176.870 -0.076 0.000 1.105 244 L CA 1.796 56.573 54.840 -0.105 0.000 0.775 244 L CB -1.010 40.998 42.059 -0.085 0.000 0.913 244 L HN 0.327 nan 8.230 nan 0.000 0.440 245 E N -0.443 119.717 120.200 -0.067 0.000 2.031 245 E HA -0.240 4.110 4.350 0.001 0.000 0.193 245 E C 2.162 178.742 176.600 -0.034 0.000 0.994 245 E CA 1.489 57.867 56.400 -0.037 0.000 0.800 245 E CB -0.577 29.112 29.700 -0.017 0.000 0.752 245 E HN 0.433 nan 8.360 nan 0.000 0.447 246 L N 1.383 122.580 121.223 -0.044 0.000 2.187 246 L HA -0.169 4.172 4.340 0.001 0.000 0.213 246 L C 2.225 179.062 176.870 -0.055 0.000 1.100 246 L CA 1.559 56.376 54.840 -0.038 0.000 0.765 246 L CB -0.159 41.877 42.059 -0.038 0.000 0.904 246 L HN -0.036 nan 8.230 nan 0.000 0.437 247 R N -0.771 119.684 120.500 -0.075 0.000 2.073 247 R HA -0.099 4.242 4.340 0.001 0.000 0.229 247 R C 2.257 178.533 176.300 -0.039 0.000 1.120 247 R CA 1.410 57.472 56.100 -0.064 0.000 0.967 247 R CB -0.209 30.047 30.300 -0.074 0.000 0.862 247 R HN 0.363 nan 8.270 nan 0.000 0.436 248 K N 0.611 120.990 120.400 -0.034 0.000 1.973 248 K HA -0.171 4.150 4.320 0.001 0.000 0.212 248 K C 2.116 178.707 176.600 -0.016 0.000 1.047 248 K CA 1.333 57.606 56.287 -0.023 0.000 0.937 248 K CB -0.164 32.324 32.500 -0.021 0.000 0.721 248 K HN -0.140 nan 8.250 nan 0.000 0.440 249 K N 1.261 121.653 120.400 -0.013 0.000 2.103 249 K HA -0.153 4.167 4.320 0.001 0.000 0.207 249 K C 1.735 178.332 176.600 -0.004 0.000 1.048 249 K CA 1.438 57.722 56.287 -0.005 0.000 0.930 249 K CB -0.108 32.392 32.500 0.001 0.000 0.716 249 K HN 0.162 nan 8.250 nan 0.000 0.444 250 N N -1.066 117.630 118.700 -0.008 0.000 2.439 250 N HA -0.002 4.739 4.740 0.001 0.000 0.176 250 N C 0.673 176.178 175.510 -0.008 0.000 1.029 250 N CA 1.182 54.229 53.050 -0.006 0.000 0.886 250 N CB 0.589 39.073 38.487 -0.004 0.000 1.057 250 N HN 0.224 nan 8.380 nan 0.000 0.437 251 G N 0.684 109.476 108.800 -0.014 0.000 2.527 251 G HA2 -0.216 3.745 3.960 0.001 0.000 0.227 251 G HA3 -0.216 3.745 3.960 0.001 0.000 0.227 251 G C -2.695 172.197 174.900 -0.014 0.000 1.291 251 G CA -0.480 44.613 45.100 -0.013 0.000 0.904 251 G HN 0.307 nan 8.290 nan 0.000 0.577 252 P HA 0.495 nan 4.420 nan 0.000 0.276 252 P C -0.159 177.141 177.300 0.000 0.000 1.235 252 P CA -0.599 62.498 63.100 -0.006 0.000 0.772 252 P CB 0.971 32.670 31.700 -0.001 0.000 0.871 253 L N 3.846 125.070 121.223 0.001 0.000 2.410 253 L HA 0.108 4.448 4.340 0.001 0.000 0.273 253 L C 0.985 177.866 176.870 0.018 0.000 1.144 253 L CA 0.152 54.999 54.840 0.011 0.000 0.863 253 L CB -0.508 41.560 42.059 0.016 0.000 1.140 253 L HN 0.493 nan 8.230 nan 0.000 0.463 254 E N 3.483 123.695 120.200 0.020 0.000 2.602 254 E HA 0.358 4.709 4.350 0.001 0.000 0.255 254 E C -0.869 175.749 176.600 0.031 0.000 1.268 254 E CA -1.042 55.372 56.400 0.023 0.000 1.007 254 E CB 0.649 30.361 29.700 0.020 0.000 1.208 254 E HN 0.302 nan 8.360 nan 0.000 0.584 255 V N 0.949 120.883 119.914 0.034 0.000 2.508 255 V HA 0.330 4.451 4.120 0.001 0.000 0.281 255 V C 0.764 176.885 176.094 0.045 0.000 1.041 255 V CA 0.921 63.248 62.300 0.044 0.000 1.016 255 V CB -0.054 31.798 31.823 0.048 0.000 0.984 255 V HN 0.976 nan 8.190 nan 0.000 0.478 256 A N 3.789 126.639 122.820 0.050 0.000 3.396 256 A HA -0.132 4.188 4.320 0.001 0.000 0.267 256 A C 1.098 178.704 177.584 0.037 0.000 1.139 256 A CA 0.708 52.773 52.037 0.046 0.000 1.115 256 A CB -1.988 17.041 19.000 0.048 0.000 1.133 256 A HN 1.683 nan 8.150 nan 0.000 0.920 257 G N -0.827 107.994 108.800 0.035 0.000 2.441 257 G HA2 0.641 4.601 3.960 0.001 0.000 0.243 257 G HA3 0.641 4.601 3.960 0.001 0.000 0.243 257 G C 0.061 174.981 174.900 0.033 0.000 1.281 257 G CA 0.690 45.808 45.100 0.030 0.000 0.854 257 G HN 2.036 nan 8.290 nan 0.000 0.560 258 A N 0.552 123.387 122.820 0.025 0.000 2.413 258 A HA 1.002 5.323 4.320 0.001 0.000 0.307 258 A C -0.117 177.484 177.584 0.029 0.000 1.087 258 A CA -0.095 51.957 52.037 0.026 0.000 0.750 258 A CB 1.958 20.956 19.000 -0.002 0.000 1.296 258 A HN 2.230 nan 8.150 nan 0.000 0.423 259 A N 0.335 123.189 122.820 0.056 0.000 2.604 259 A HA 0.707 5.028 4.320 0.001 0.000 0.295 259 A C -0.660 176.994 177.584 0.116 0.000 1.067 259 A CA -0.080 51.996 52.037 0.065 0.000 0.683 259 A CB 0.804 19.844 19.000 0.066 0.000 1.281 259 A HN 2.044 nan 8.150 nan 0.000 0.407 260 V N -0.697 119.269 119.914 0.087 0.000 2.975 260 V HA 0.961 5.082 4.120 0.001 0.000 0.318 260 V C 0.345 176.573 176.094 0.222 0.000 1.077 260 V CA -0.403 61.965 62.300 0.114 0.000 1.000 260 V CB 1.436 33.253 31.823 -0.009 0.000 1.066 260 V HN 1.378 nan 8.190 nan 0.000 0.452 261 S N 0.455 116.330 115.700 0.291 0.000 2.588 261 S HA 0.813 5.283 4.470 0.001 0.000 0.275 261 S C -0.424 174.370 174.600 0.323 0.000 1.130 261 S CA -0.053 58.325 58.200 0.297 0.000 0.855 261 S CB 1.762 65.178 63.200 0.359 0.000 1.116 261 S HN 1.750 nan 8.310 nan 0.000 0.472 262 A N 1.129 124.049 122.820 0.167 0.000 2.354 262 A HA 0.604 4.924 4.320 0.001 0.000 0.269 262 A C 0.849 178.424 177.584 -0.016 0.000 1.109 262 A CA -0.030 51.903 52.037 -0.174 0.000 0.800 262 A CB -0.046 18.639 19.000 -0.526 0.000 1.045 262 A HN 1.224 nan 8.150 nan 0.000 0.489 263 G N 0.667 109.358 108.800 -0.182 0.000 3.741 263 G HA2 0.256 4.216 3.960 0.001 0.000 0.263 263 G HA3 0.256 4.216 3.960 0.001 0.000 0.263 263 G C 0.797 175.644 174.900 -0.089 0.000 1.175 263 G CA -0.170 44.898 45.100 -0.053 0.000 1.642 263 G HN 0.889 nan 8.290 nan 0.000 0.644 264 H N 1.349 120.475 119.070 0.093 0.000 2.272 264 H HA -0.213 4.343 4.556 0.001 0.000 0.289 264 H C 2.647 177.961 175.328 -0.025 0.000 1.100 264 H CA 2.214 58.284 56.048 0.036 0.000 1.209 264 H CB -0.423 29.407 29.762 0.113 0.000 1.348 264 H HN 0.481 nan 8.280 nan 0.000 0.481 265 G N 1.381 110.230 108.800 0.081 0.000 2.394 265 G HA2 -0.035 3.926 3.960 0.001 0.000 0.214 265 G HA3 -0.035 3.926 3.960 0.001 0.000 0.214 265 G C 0.965 175.817 174.900 -0.079 0.000 1.176 265 G CA 0.469 45.559 45.100 -0.016 0.000 0.786 265 G HN 0.157 nan 8.290 nan 0.000 0.533 266 L N 0.589 121.722 121.223 -0.150 0.000 2.474 266 L HA 0.206 4.546 4.340 0.001 0.000 0.259 266 L C -0.849 175.944 176.870 -0.128 0.000 1.232 266 L CA -1.474 53.275 54.840 -0.153 0.000 0.821 266 L CB -0.020 41.913 42.059 -0.211 0.000 1.108 266 L HN -0.027 nan 8.230 nan 0.000 0.495 267 P HA -0.080 nan 4.420 nan 0.000 0.222 267 P C 0.309 177.515 177.300 -0.158 0.000 1.147 267 P CA 0.799 63.821 63.100 -0.130 0.000 0.790 267 P CB 0.033 31.654 31.700 -0.132 0.000 0.780 268 A N 0.659 123.382 122.820 -0.162 0.000 2.425 268 A HA 0.099 4.420 4.320 0.001 0.000 0.249 268 A C 1.456 178.933 177.584 -0.179 0.000 1.084 268 A CA -0.127 51.817 52.037 -0.154 0.000 0.781 268 A CB 0.254 19.178 19.000 -0.127 0.000 1.019 268 A HN 0.002 nan 8.150 nan 0.000 0.490 269 K N 0.600 120.895 120.400 -0.175 0.000 2.025 269 K HA 0.040 4.360 4.320 0.001 0.000 0.207 269 K C -0.680 175.552 176.600 -0.614 0.000 1.049 269 K CA 1.220 57.285 56.287 -0.370 0.000 0.933 269 K CB -0.037 32.330 32.500 -0.222 0.000 0.714 269 K HN 0.661 nan 8.250 nan 0.000 0.438 270 F N -0.664 119.237 119.950 -0.082 0.000 2.599 270 F HA 0.330 4.857 4.527 0.001 0.000 0.311 270 F C -0.576 175.174 175.800 -0.084 0.000 1.076 270 F CA -1.256 56.706 58.000 -0.064 0.000 0.937 270 F CB 1.681 40.644 39.000 -0.062 0.000 1.282 270 F HN -0.427 nan 8.300 nan 0.000 0.460 271 V N 3.685 123.673 119.914 0.122 0.000 2.417 271 V HA 0.406 4.527 4.120 0.001 0.000 0.291 271 V C -0.183 175.784 176.094 -0.210 0.000 1.024 271 V CA -0.662 61.592 62.300 -0.076 0.000 0.861 271 V CB 1.651 33.439 31.823 -0.059 0.000 0.985 271 V HN 0.506 nan 8.190 nan 0.000 0.436 272 I N 5.528 125.961 120.570 -0.227 0.000 2.307 272 I HA 0.331 4.502 4.170 0.001 0.000 0.287 272 I C 0.090 176.083 176.117 -0.206 0.000 1.054 272 I CA -0.397 60.789 61.300 -0.189 0.000 1.218 272 I CB 0.197 38.102 38.000 -0.157 0.000 1.398 272 I HN 0.570 nan 8.210 nan 0.000 0.475 273 H N 5.338 124.419 119.070 0.018 0.000 2.610 273 H HA 0.375 4.931 4.556 0.000 0.000 0.336 273 H C -0.153 175.180 175.328 0.008 0.000 1.087 273 H CA -0.461 55.601 56.048 0.022 0.000 1.405 273 H CB 1.656 31.435 29.762 0.030 0.000 1.460 273 H HN 0.708 nan 8.280 nan 0.000 0.538 274 C N 2.268 121.639 119.300 0.119 0.000 2.898 274 C HA 0.476 4.936 4.460 0.001 0.000 0.304 274 C C -0.009 175.025 174.990 0.074 0.000 1.237 274 C CA -1.138 57.925 59.018 0.075 0.000 1.529 274 C CB 1.142 28.908 27.740 0.045 0.000 2.021 274 C HN 0.818 nan 8.230 nan 0.000 0.474 275 N N 1.495 120.231 118.700 0.061 0.000 2.621 275 N HA 0.389 5.129 4.740 0.001 0.000 0.237 275 N C -0.409 175.136 175.510 0.058 0.000 0.997 275 N CA 0.307 53.392 53.050 0.058 0.000 0.918 275 N CB 1.355 39.871 38.487 0.050 0.000 1.122 275 N HN 0.951 nan 8.380 nan 0.000 0.510 276 S N 3.616 119.351 115.700 0.059 0.000 2.592 276 S HA 0.497 4.967 4.470 0.001 0.000 0.271 276 S C -2.269 172.383 174.600 0.087 0.000 1.326 276 S CA -1.056 57.174 58.200 0.049 0.000 1.024 276 S CB 0.361 63.570 63.200 0.015 0.000 0.921 276 S HN 0.467 nan 8.310 nan 0.000 0.527 277 P HA 0.211 nan 4.420 nan 0.000 0.274 277 P C -0.913 176.584 177.300 0.329 0.000 1.246 277 P CA -0.451 62.768 63.100 0.198 0.000 0.795 277 P CB 0.335 32.173 31.700 0.230 0.000 1.006 278 V N 1.070 121.164 119.914 0.300 0.000 2.617 278 V HA 0.183 4.304 4.120 0.001 0.000 0.298 278 V C 0.594 176.902 176.094 0.357 0.000 1.048 278 V CA -0.995 61.516 62.300 0.352 0.000 0.964 278 V CB 1.064 33.005 31.823 0.197 0.000 1.004 278 V HN 0.651 nan 8.190 nan 0.000 0.466 279 W N 3.858 125.225 121.300 0.112 0.000 2.295 279 W HA 0.345 5.003 4.660 -0.003 0.000 0.335 279 W C 1.077 177.512 176.519 -0.141 0.000 1.351 279 W CA 1.290 58.462 57.345 -0.287 0.000 1.273 279 W CB 0.624 29.905 29.460 -0.299 0.000 1.214 279 W HN 1.013 nan 8.180 nan 0.000 0.563 280 G N 3.148 111.459 108.800 -0.815 0.000 2.213 280 G HA2 -0.201 3.760 3.960 0.001 0.000 0.236 280 G HA3 -0.201 3.760 3.960 0.001 0.000 0.236 280 G C 0.176 174.897 174.900 -0.298 0.000 0.991 280 G CA 0.058 44.827 45.100 -0.553 0.000 0.629 280 G HN 1.109 nan 8.290 nan 0.000 0.517 281 A N 0.207 122.906 122.820 -0.201 0.000 2.425 281 A HA 0.495 4.815 4.320 0.001 0.000 0.242 281 A C 0.421 177.928 177.584 -0.127 0.000 1.077 281 A CA 0.774 52.754 52.037 -0.095 0.000 0.781 281 A CB 0.208 19.209 19.000 0.002 0.000 1.020 281 A HN 0.559 nan 8.150 nan 0.000 0.494 282 D N 0.384 120.736 120.400 -0.080 0.000 2.425 282 D HA 0.165 4.805 4.640 0.001 0.000 0.247 282 D C 0.231 176.500 176.300 -0.051 0.000 1.147 282 D CA 0.809 54.764 54.000 -0.075 0.000 0.879 282 D CB 0.087 40.859 40.800 -0.047 0.000 1.179 282 D HN 0.523 nan 8.370 nan 0.000 0.456 283 K N 1.768 122.131 120.400 -0.061 0.000 3.069 283 K HA -0.252 4.068 4.320 0.001 0.000 0.267 283 K C 1.336 177.940 176.600 0.006 0.000 1.082 283 K CA 0.787 57.057 56.287 -0.027 0.000 0.782 283 K CB -2.254 30.244 32.500 -0.002 0.000 1.230 283 K HN 0.657 nan 8.250 nan 0.000 0.488 284 C N -1.668 117.616 119.300 -0.027 0.000 2.432 284 C HA -0.044 4.416 4.460 0.001 0.000 0.280 284 C C 2.003 177.156 174.990 0.271 0.000 1.353 284 C CA 0.767 59.844 59.018 0.099 0.000 1.766 284 C CB -0.233 27.514 27.740 0.011 0.000 1.924 284 C HN 0.508 nan 8.230 nan 0.000 0.509 285 E N 1.377 121.680 120.200 0.171 0.000 2.046 285 E HA -0.154 4.197 4.350 0.001 0.000 0.190 285 E C 2.070 178.782 176.600 0.187 0.000 0.982 285 E CA 1.498 58.059 56.400 0.267 0.000 0.800 285 E CB -0.276 29.537 29.700 0.187 0.000 0.756 285 E HN 0.691 nan 8.360 nan 0.000 0.449 286 E N 1.372 121.639 120.200 0.111 0.000 2.070 286 E HA -0.191 4.159 4.350 0.001 0.000 0.197 286 E C 2.148 178.802 176.600 0.091 0.000 1.004 286 E CA 0.950 57.400 56.400 0.083 0.000 0.805 286 E CB -0.248 29.485 29.700 0.054 0.000 0.744 286 E HN 0.143 nan 8.360 nan 0.000 0.451 287 L N 0.462 121.746 121.223 0.103 0.000 2.081 287 L HA -0.208 4.132 4.340 0.001 0.000 0.212 287 L C 2.424 179.355 176.870 0.101 0.000 1.080 287 L CA 0.893 55.792 54.840 0.098 0.000 0.754 287 L CB -0.314 41.809 42.059 0.106 0.000 0.893 287 L HN 0.248 nan 8.230 nan 0.000 0.433 288 L N -0.518 120.785 121.223 0.133 0.000 2.093 288 L HA -0.210 4.131 4.340 0.001 0.000 0.208 288 L C 2.448 179.345 176.870 0.045 0.000 1.085 288 L CA 1.475 56.344 54.840 0.048 0.000 0.755 288 L CB -0.147 41.898 42.059 -0.022 0.000 0.904 288 L HN 0.380 nan 8.230 nan 0.000 0.435 289 E N -0.374 119.869 120.200 0.070 0.000 2.072 289 E HA -0.266 4.084 4.350 0.001 0.000 0.191 289 E C 2.003 178.636 176.600 0.054 0.000 0.985 289 E CA 0.862 57.296 56.400 0.058 0.000 0.801 289 E CB 0.120 29.857 29.700 0.062 0.000 0.750 289 E HN 0.148 nan 8.360 nan 0.000 0.452 290 K N 0.606 121.040 120.400 0.057 0.000 2.057 290 K HA -0.102 4.219 4.320 0.001 0.000 0.207 290 K C 2.036 178.663 176.600 0.045 0.000 1.049 290 K CA 1.603 57.921 56.287 0.050 0.000 0.931 290 K CB -0.583 31.946 32.500 0.049 0.000 0.714 290 K HN -0.005 nan 8.250 nan 0.000 0.440 291 T N 0.140 114.723 114.554 0.049 0.000 2.684 291 T HA -0.132 4.218 4.350 0.001 0.000 0.267 291 T C 1.830 176.565 174.700 0.058 0.000 1.036 291 T CA 1.645 63.774 62.100 0.048 0.000 1.148 291 T CB -0.375 68.522 68.868 0.049 0.000 0.863 291 T HN -0.035 nan 8.240 nan 0.000 0.436 292 V N 1.247 121.209 119.914 0.080 0.000 2.287 292 V HA -0.214 3.907 4.120 0.001 0.000 0.248 292 V C 2.468 178.580 176.094 0.029 0.000 1.053 292 V CA 1.764 64.144 62.300 0.133 0.000 1.027 292 V CB -0.516 31.373 31.823 0.110 0.000 0.646 292 V HN 0.417 nan 8.190 nan 0.000 0.447 293 K N 0.094 120.488 120.400 -0.009 0.000 2.103 293 K HA -0.180 4.140 4.320 0.001 0.000 0.207 293 K C 2.068 178.613 176.600 -0.091 0.000 1.048 293 K CA 1.683 57.930 56.287 -0.067 0.000 0.930 293 K CB -0.287 32.254 32.500 0.067 0.000 0.716 293 K HN 0.395 nan 8.250 nan 0.000 0.444 294 N N 0.323 119.007 118.700 -0.026 0.000 2.120 294 N HA -0.145 4.595 4.740 0.001 0.000 0.188 294 N C 1.731 177.202 175.510 -0.064 0.000 1.024 294 N CA 1.204 54.241 53.050 -0.022 0.000 0.852 294 N CB -0.617 37.872 38.487 0.003 0.000 1.003 294 N HN 0.213 nan 8.380 nan 0.000 0.424 295 C N 0.733 119.989 119.300 -0.073 0.000 2.413 295 C HA -0.035 4.425 4.460 0.001 0.000 0.276 295 C C 2.781 177.655 174.990 -0.194 0.000 1.248 295 C CA 0.313 59.257 59.018 -0.123 0.000 1.742 295 C CB -1.302 26.360 27.740 -0.130 0.000 2.017 295 C HN 0.412 nan 8.230 nan 0.000 0.481 296 L N 1.128 122.177 121.223 -0.291 0.000 2.093 296 L HA -0.116 4.224 4.340 0.001 0.000 0.208 296 L C 2.910 179.547 176.870 -0.389 0.000 1.085 296 L CA 1.461 55.983 54.840 -0.529 0.000 0.755 296 L CB -0.825 40.491 42.059 -1.238 0.000 0.904 296 L HN 0.324 nan 8.230 nan 0.000 0.435 297 A N 0.138 122.821 122.820 -0.228 0.000 1.908 297 A HA -0.192 4.129 4.320 0.001 0.000 0.218 297 A C 2.299 179.872 177.584 -0.019 0.000 1.181 297 A CA 1.502 53.557 52.037 0.031 0.000 0.627 297 A CB -0.686 18.355 19.000 0.068 0.000 0.818 297 A HN 0.356 nan 8.150 nan 0.000 0.445 298 L N -1.061 120.116 121.223 -0.077 0.000 2.056 298 L HA -0.194 4.146 4.340 0.001 0.000 0.207 298 L C 3.132 179.926 176.870 -0.128 0.000 1.078 298 L CA 1.046 55.827 54.840 -0.099 0.000 0.749 298 L CB -0.541 41.452 42.059 -0.110 0.000 0.901 298 L HN 0.482 nan 8.230 nan 0.000 0.433 299 A N -0.425 122.323 122.820 -0.120 0.000 1.858 299 A HA -0.270 4.050 4.320 0.001 0.000 0.216 299 A C 2.028 179.583 177.584 -0.048 0.000 1.190 299 A CA 2.004 53.980 52.037 -0.100 0.000 0.617 299 A CB -0.662 18.291 19.000 -0.077 0.000 0.827 299 A HN 0.365 nan 8.150 nan 0.000 0.443 300 D N -0.420 119.987 120.400 0.012 0.000 2.149 300 D HA -0.186 4.455 4.640 0.001 0.000 0.198 300 D C 1.582 177.893 176.300 0.018 0.000 0.990 300 D CA 1.832 55.870 54.000 0.064 0.000 0.839 300 D CB -0.261 40.630 40.800 0.152 0.000 0.948 300 D HN 0.648 nan 8.370 nan 0.000 0.460 301 D N 0.049 120.442 120.400 -0.012 0.000 2.269 301 D HA -0.104 4.537 4.640 0.001 0.000 0.208 301 D C 1.104 177.359 176.300 -0.076 0.000 0.963 301 D CA 0.872 54.852 54.000 -0.033 0.000 0.864 301 D CB 0.124 40.904 40.800 -0.033 0.000 0.936 301 D HN -0.086 nan 8.370 nan 0.000 0.505 302 K N 0.757 121.079 120.400 -0.130 0.000 2.500 302 K HA 0.081 4.401 4.320 0.001 0.000 0.206 302 K C -0.248 176.303 176.600 -0.083 0.000 1.034 302 K CA -0.170 56.008 56.287 -0.183 0.000 1.179 302 K CB 0.199 32.423 32.500 -0.460 0.000 0.884 302 K HN 0.213 nan 8.250 nan 0.000 0.493 303 K N 1.297 121.677 120.400 -0.033 0.000 3.777 303 K HA -0.192 4.128 4.320 0.001 0.000 0.276 303 K C -0.363 176.249 176.600 0.021 0.000 0.877 303 K CA 0.461 56.753 56.287 0.008 0.000 0.724 303 K CB -1.537 30.972 32.500 0.015 0.000 1.589 303 K HN 0.233 nan 8.250 nan 0.000 0.444 304 L N 0.981 122.216 121.223 0.019 0.000 2.334 304 L HA 0.250 4.591 4.340 0.001 0.000 0.275 304 L C 1.561 178.461 176.870 0.049 0.000 1.036 304 L CA -0.536 54.326 54.840 0.037 0.000 0.807 304 L CB 1.395 43.470 42.059 0.026 0.000 1.231 304 L HN 0.339 nan 8.230 nan 0.000 0.438 305 K N -0.124 120.302 120.400 0.044 0.000 2.352 305 K HA 0.169 4.490 4.320 0.001 0.000 0.194 305 K C 0.017 176.646 176.600 0.048 0.000 1.038 305 K CA 0.048 56.361 56.287 0.043 0.000 1.023 305 K CB 0.559 33.074 32.500 0.026 0.000 0.840 305 K HN 0.518 nan 8.250 nan 0.000 0.519 306 S N 0.088 115.818 115.700 0.049 0.000 2.535 306 S HA 0.546 5.016 4.470 0.001 0.000 0.272 306 S C -1.102 173.537 174.600 0.066 0.000 1.149 306 S CA -0.967 57.277 58.200 0.074 0.000 0.888 306 S CB 1.397 64.657 63.200 0.100 0.000 1.110 306 S HN 0.273 nan 8.310 nan 0.000 0.463 307 I N 1.225 121.858 120.570 0.104 0.000 2.802 307 I HA 0.811 4.981 4.170 0.001 0.000 0.298 307 I C -1.437 174.751 176.117 0.119 0.000 1.176 307 I CA -1.005 60.315 61.300 0.032 0.000 1.025 307 I CB 2.071 40.037 38.000 -0.056 0.000 1.243 307 I HN 1.120 nan 8.210 nan 0.000 0.424 308 A N 6.313 129.148 122.820 0.026 0.000 2.335 308 A HA 0.724 5.044 4.320 0.001 0.000 0.304 308 A C -1.615 175.969 177.584 -0.000 0.000 1.118 308 A CA -0.294 51.834 52.037 0.151 0.000 0.757 308 A CB 0.600 19.759 19.000 0.265 0.000 1.188 308 A HN 0.516 nan 8.150 nan 0.000 0.460 309 F N 3.980 123.933 119.950 0.006 0.000 2.404 309 F HA 0.562 5.089 4.527 0.001 0.000 0.339 309 F C -1.598 174.272 175.800 0.116 0.000 1.105 309 F CA -1.602 56.447 58.000 0.081 0.000 1.087 309 F CB 1.781 40.896 39.000 0.193 0.000 1.143 309 F HN 0.423 nan 8.300 nan 0.000 0.491 310 P HA 0.132 nan 4.420 nan 0.000 0.341 310 P C -0.827 176.591 177.300 0.197 0.000 1.297 310 P CA -0.609 62.597 63.100 0.177 0.000 0.761 310 P CB 0.691 32.449 31.700 0.095 0.000 1.574 311 S N -0.533 115.230 115.700 0.104 0.000 2.422 311 S HA 0.350 4.820 4.470 0.001 0.000 0.283 311 S C 0.088 174.750 174.600 0.103 0.000 1.163 311 S CA -0.548 57.699 58.200 0.079 0.000 1.054 311 S CB -1.646 61.576 63.200 0.036 0.000 0.967 311 S HN 0.144 nan 8.310 nan 0.000 0.499 312 I N 4.319 124.964 120.570 0.125 0.000 2.437 312 I HA 0.448 4.618 4.170 0.001 0.000 0.298 312 I C 1.459 177.554 176.117 -0.036 0.000 0.984 312 I CA 0.122 61.467 61.300 0.075 0.000 1.214 312 I CB 1.430 39.505 38.000 0.126 0.000 1.365 312 I HN 0.907 nan 8.210 nan 0.000 0.469 313 G N 3.790 112.529 108.800 -0.101 0.000 2.396 313 G HA2 -0.285 3.676 3.960 0.001 0.000 0.242 313 G HA3 -0.285 3.676 3.960 0.001 0.000 0.242 313 G C 0.545 175.435 174.900 -0.017 0.000 1.069 313 G CA 0.326 45.265 45.100 -0.270 0.000 0.633 313 G HN 0.553 nan 8.290 nan 0.000 0.517 314 S N 0.463 116.179 115.700 0.026 0.000 2.610 314 S HA 0.598 5.068 4.470 0.001 0.000 0.273 314 S C 1.252 175.894 174.600 0.070 0.000 1.274 314 S CA 1.366 59.607 58.200 0.068 0.000 1.023 314 S CB 0.943 64.177 63.200 0.057 0.000 0.962 314 S HN 2.235 nan 8.310 nan 0.000 0.523 315 G N 3.502 112.342 108.800 0.067 0.000 2.728 315 G HA2 -0.326 3.634 3.960 0.001 0.000 0.269 315 G HA3 -0.326 3.634 3.960 0.001 0.000 0.269 315 G C 0.829 175.776 174.900 0.078 0.000 1.334 315 G CA 0.686 45.824 45.100 0.063 0.000 0.974 315 G HN 0.728 nan 8.290 nan 0.000 0.550 316 R N 1.490 122.038 120.500 0.079 0.000 2.119 316 R HA -0.036 4.305 4.340 0.001 0.000 0.246 316 R C 2.147 178.520 176.300 0.122 0.000 1.146 316 R CA 2.912 59.064 56.100 0.087 0.000 0.962 316 R CB -0.882 29.464 30.300 0.076 0.000 0.863 316 R HN 0.665 nan 8.270 nan 0.000 0.442 317 N N -1.061 117.734 118.700 0.158 0.000 2.336 317 N HA 0.101 4.841 4.740 0.001 0.000 0.189 317 N C 0.335 176.065 175.510 0.367 0.000 1.113 317 N CA 0.338 53.543 53.050 0.258 0.000 0.858 317 N CB 0.562 39.207 38.487 0.264 0.000 0.970 317 N HN 0.489 nan 8.380 nan 0.000 0.471 318 G N 1.231 110.172 108.800 0.235 0.000 2.203 318 G HA2 -0.305 3.656 3.960 0.001 0.000 0.263 318 G HA3 -0.305 3.656 3.960 0.001 0.000 0.263 318 G C -0.053 174.829 174.900 -0.029 0.000 1.012 318 G CA -0.058 45.119 45.100 0.129 0.000 0.749 318 G HN 0.215 nan 8.290 nan 0.000 0.512 319 F N 0.871 120.734 119.950 -0.144 0.000 2.518 319 F HA 0.404 4.934 4.527 0.005 0.000 0.359 319 F C -1.129 174.344 175.800 -0.546 0.000 1.118 319 F CA -1.844 55.893 58.000 -0.438 0.000 1.287 319 F CB 0.409 39.352 39.000 -0.094 0.000 1.132 319 F HN -0.089 nan 8.300 nan 0.000 0.587 320 P HA 0.032 nan 4.420 nan 0.000 0.265 320 P C 0.256 177.476 177.300 -0.135 0.000 1.193 320 P CA 0.023 62.899 63.100 -0.373 0.000 0.765 320 P CB 0.572 32.012 31.700 -0.433 0.000 0.823 321 K N 2.109 122.464 120.400 -0.075 0.000 2.113 321 K HA -0.264 4.057 4.320 0.001 0.000 0.208 321 K C 1.899 178.487 176.600 -0.020 0.000 1.047 321 K CA 1.725 58.007 56.287 -0.010 0.000 0.928 321 K CB -0.072 32.433 32.500 0.008 0.000 0.716 321 K HN 0.538 nan 8.250 nan 0.000 0.446 322 Q N 0.482 120.252 119.800 -0.050 0.000 2.083 322 Q HA -0.110 4.231 4.340 0.001 0.000 0.198 322 Q C 1.723 177.686 176.000 -0.061 0.000 0.969 322 Q CA 1.822 57.586 55.803 -0.065 0.000 0.838 322 Q CB 0.105 28.808 28.738 -0.057 0.000 0.900 322 Q HN 0.176 nan 8.270 nan 0.000 0.436 323 T N 0.595 115.132 114.554 -0.028 0.000 2.737 323 T HA -0.074 4.276 4.350 0.001 0.000 0.265 323 T C 1.839 176.594 174.700 0.092 0.000 1.038 323 T CA 1.100 63.227 62.100 0.045 0.000 1.144 323 T CB -0.541 68.374 68.868 0.078 0.000 0.866 323 T HN 0.478 nan 8.240 nan 0.000 0.434 324 A N 1.821 124.708 122.820 0.112 0.000 1.884 324 A HA -0.052 4.269 4.320 0.001 0.000 0.219 324 A C 2.658 180.196 177.584 -0.076 0.000 1.197 324 A CA 2.279 54.341 52.037 0.042 0.000 0.637 324 A CB -1.307 17.696 19.000 0.006 0.000 0.827 324 A HN 0.533 nan 8.150 nan 0.000 0.450 325 A N -1.349 121.363 122.820 -0.180 0.000 1.877 325 A HA -0.209 4.112 4.320 0.001 0.000 0.216 325 A C 2.121 179.483 177.584 -0.371 0.000 1.186 325 A CA 1.912 53.643 52.037 -0.510 0.000 0.620 325 A CB -0.680 17.812 19.000 -0.846 0.000 0.822 325 A HN 0.615 nan 8.150 nan 0.000 0.443 326 Q N -0.350 119.322 119.800 -0.213 0.000 2.029 326 Q HA -0.207 4.133 4.340 0.001 0.000 0.209 326 Q C 2.104 178.057 176.000 -0.080 0.000 0.999 326 Q CA 2.196 57.924 55.803 -0.125 0.000 0.857 326 Q CB -0.430 28.277 28.738 -0.052 0.000 0.926 326 Q HN 0.709 nan 8.270 nan 0.000 0.415 327 L N -0.245 120.961 121.223 -0.028 0.000 1.994 327 L HA -0.213 4.127 4.340 0.001 0.000 0.208 327 L C 2.338 179.193 176.870 -0.025 0.000 1.071 327 L CA 1.118 55.965 54.840 0.012 0.000 0.745 327 L CB -0.526 41.585 42.059 0.087 0.000 0.892 327 L HN 0.290 nan 8.230 nan 0.000 0.431 328 I N -0.624 119.905 120.570 -0.070 0.000 2.163 328 I HA -0.320 3.850 4.170 0.001 0.000 0.243 328 I C 2.446 178.505 176.117 -0.096 0.000 1.085 328 I CA 1.034 62.282 61.300 -0.087 0.000 1.347 328 I CB -0.306 37.631 38.000 -0.106 0.000 1.044 328 I HN 0.223 nan 8.210 nan 0.000 0.408 329 L N 0.846 121.978 121.223 -0.151 0.000 2.017 329 L HA -0.237 4.103 4.340 0.001 0.000 0.208 329 L C 2.497 179.365 176.870 -0.004 0.000 1.073 329 L CA 1.825 56.611 54.840 -0.089 0.000 0.745 329 L CB -1.418 40.542 42.059 -0.165 0.000 0.894 329 L HN 0.304 nan 8.230 nan 0.000 0.432 330 K N -0.311 120.081 120.400 -0.014 0.000 2.044 330 K HA -0.229 4.091 4.320 0.001 0.000 0.210 330 K C 2.002 178.628 176.600 0.043 0.000 1.049 330 K CA 1.839 58.139 56.287 0.021 0.000 0.927 330 K CB 0.021 32.529 32.500 0.014 0.000 0.713 330 K HN 0.274 nan 8.250 nan 0.000 0.443 331 A N 1.106 123.945 122.820 0.032 0.000 1.930 331 A HA -0.112 4.208 4.320 0.001 0.000 0.217 331 A C 2.088 179.709 177.584 0.061 0.000 1.175 331 A CA 1.369 53.432 52.037 0.045 0.000 0.627 331 A CB -0.456 18.562 19.000 0.030 0.000 0.815 331 A HN 0.356 nan 8.150 nan 0.000 0.443 332 I N -1.050 119.554 120.570 0.057 0.000 2.252 332 I HA -0.190 3.980 4.170 0.001 0.000 0.245 332 I C 2.804 179.059 176.117 0.230 0.000 1.102 332 I CA 1.427 62.790 61.300 0.104 0.000 1.385 332 I CB -0.279 37.802 38.000 0.136 0.000 1.064 332 I HN 0.374 nan 8.210 nan 0.000 0.414 333 S N -0.104 115.725 115.700 0.215 0.000 2.368 333 S HA -0.218 4.252 4.470 0.001 0.000 0.225 333 S C 2.206 176.920 174.600 0.189 0.000 1.030 333 S CA 2.007 60.353 58.200 0.242 0.000 0.999 333 S CB -0.248 63.057 63.200 0.173 0.000 0.844 333 S HN 0.426 nan 8.310 nan 0.000 0.459 334 S N -0.961 114.812 115.700 0.122 0.000 2.453 334 S HA -0.047 4.424 4.470 0.001 0.000 0.231 334 S C 1.513 176.152 174.600 0.065 0.000 1.005 334 S CA 0.790 59.035 58.200 0.075 0.000 0.949 334 S CB -0.437 62.798 63.200 0.057 0.000 0.774 334 S HN 0.749 nan 8.310 nan 0.000 0.510 335 Y N 0.609 120.857 120.300 -0.087 0.000 2.269 335 Y HA 0.123 4.673 4.550 0.000 0.000 0.294 335 Y C 1.411 177.175 175.900 -0.226 0.000 1.120 335 Y CA 1.391 59.361 58.100 -0.218 0.000 1.159 335 Y CB -0.360 37.862 38.460 -0.396 0.000 1.024 335 Y HN 0.314 nan 8.280 nan 0.000 0.532 336 F N -1.057 118.958 119.950 0.108 0.000 2.259 336 F HA -0.105 4.423 4.527 0.001 0.000 0.298 336 F C 2.292 178.069 175.800 -0.037 0.000 1.088 336 F CA 1.054 59.068 58.000 0.023 0.000 1.358 336 F CB -0.944 38.128 39.000 0.121 0.000 1.040 336 F HN -0.160 nan 8.300 nan 0.000 0.505 337 V N -1.306 118.695 119.914 0.145 0.000 2.626 337 V HA -0.197 3.924 4.120 0.001 0.000 0.252 337 V C 1.800 177.872 176.094 -0.036 0.000 1.067 337 V CA 1.986 64.309 62.300 0.038 0.000 1.081 337 V CB -0.702 31.119 31.823 -0.003 0.000 0.686 337 V HN 0.264 nan 8.190 nan 0.000 0.468 338 S N -1.534 114.110 115.700 -0.093 0.000 2.524 338 S HA 0.086 4.557 4.470 0.001 0.000 0.215 338 S C 0.844 175.323 174.600 -0.201 0.000 0.986 338 S CA 0.122 58.244 58.200 -0.130 0.000 0.911 338 S CB 0.403 63.533 63.200 -0.116 0.000 0.805 338 S HN 0.557 nan 8.310 nan 0.000 0.501 339 T N 3.143 117.527 114.554 -0.283 0.000 3.060 339 T HA 0.340 4.691 4.350 0.001 0.000 0.367 339 T C 1.188 175.815 174.700 -0.121 0.000 1.229 339 T CA -0.328 61.590 62.100 -0.303 0.000 1.104 339 T CB 0.721 69.185 68.868 -0.674 0.000 1.083 339 T HN 0.111 nan 8.240 nan 0.000 0.524 340 M N 1.202 120.762 119.600 -0.067 0.000 2.151 340 M HA -0.111 4.369 4.480 0.001 0.000 0.256 340 M C 1.393 177.705 176.300 0.019 0.000 1.072 340 M CA 1.575 56.867 55.300 -0.015 0.000 1.090 340 M CB -0.497 32.093 32.600 -0.016 0.000 1.294 340 M HN 0.579 nan 8.290 nan 0.000 0.415 341 S N 0.194 115.904 115.700 0.016 0.000 2.552 341 S HA 0.570 5.041 4.470 0.001 0.000 0.314 341 S C -0.626 174.012 174.600 0.063 0.000 1.099 341 S CA -0.889 57.337 58.200 0.044 0.000 1.070 341 S CB 2.092 65.309 63.200 0.029 0.000 0.998 341 S HN 0.154 nan 8.310 nan 0.000 0.474 342 S N 2.229 118.002 115.700 0.122 0.000 2.568 342 S HA 0.477 4.947 4.470 0.001 0.000 0.302 342 S C 0.925 175.618 174.600 0.154 0.000 1.082 342 S CA -0.822 57.485 58.200 0.178 0.000 1.009 342 S CB 1.743 65.165 63.200 0.370 0.000 1.069 342 S HN 0.780 nan 8.310 nan 0.000 0.500 343 S N 1.054 116.839 115.700 0.140 0.000 2.419 343 S HA 0.032 4.502 4.470 0.001 0.000 0.233 343 S C 0.651 175.323 174.600 0.121 0.000 1.016 343 S CA 0.802 59.065 58.200 0.104 0.000 0.974 343 S CB -0.440 62.809 63.200 0.082 0.000 0.786 343 S HN 0.593 nan 8.310 nan 0.000 0.492 344 I N 1.731 122.426 120.570 0.208 0.000 2.379 344 I HA 0.223 4.393 4.170 0.001 0.000 0.290 344 I C 0.818 177.004 176.117 0.117 0.000 1.063 344 I CA -0.385 61.049 61.300 0.223 0.000 1.351 344 I CB 1.167 39.410 38.000 0.405 0.000 1.410 344 I HN -0.059 nan 8.210 nan 0.000 0.505 345 K N 2.929 123.347 120.400 0.030 0.000 2.287 345 K HA 0.202 4.522 4.320 0.001 0.000 0.199 345 K C 0.045 176.578 176.600 -0.111 0.000 1.061 345 K CA 0.835 57.088 56.287 -0.056 0.000 0.976 345 K CB 0.584 33.065 32.500 -0.032 0.000 0.898 345 K HN 0.604 nan 8.250 nan 0.000 0.492 346 T N 0.154 114.659 114.554 -0.081 0.000 2.928 346 T HA 0.455 4.806 4.350 0.001 0.000 0.296 346 T C -1.463 173.138 174.700 -0.165 0.000 1.000 346 T CA -0.816 61.168 62.100 -0.193 0.000 0.989 346 T CB 2.002 70.729 68.868 -0.235 0.000 1.005 346 T HN -0.086 nan 8.240 nan 0.000 0.442 347 V N 3.651 123.427 119.914 -0.230 0.000 2.555 347 V HA 0.779 4.900 4.120 0.001 0.000 0.302 347 V C -1.883 173.969 176.094 -0.403 0.000 1.038 347 V CA -0.674 61.529 62.300 -0.163 0.000 0.887 347 V CB 1.038 32.872 31.823 0.019 0.000 0.991 347 V HN 0.834 nan 8.190 nan 0.000 0.434 348 Y N 5.068 125.280 120.300 -0.146 0.000 2.409 348 Y HA 0.715 5.265 4.550 0.000 0.000 0.339 348 Y C -0.475 175.199 175.900 -0.377 0.000 1.033 348 Y CA -0.741 57.279 58.100 -0.135 0.000 1.094 348 Y CB 2.017 40.560 38.460 0.138 0.000 1.210 348 Y HN 0.637 nan 8.280 nan 0.000 0.456 349 F N 1.865 121.973 119.950 0.265 0.000 2.402 349 F HA 0.519 5.047 4.527 0.002 0.000 0.355 349 F C -0.551 175.264 175.800 0.024 0.000 1.123 349 F CA -1.210 56.856 58.000 0.110 0.000 1.021 349 F CB 1.097 40.069 39.000 -0.047 0.000 1.160 349 F HN 0.043 nan 8.300 nan 0.000 0.451 350 V N 5.748 125.748 119.914 0.143 0.000 2.328 350 V HA 0.469 4.589 4.120 0.001 0.000 0.278 350 V C -0.421 175.680 176.094 0.011 0.000 1.021 350 V CA -0.476 61.828 62.300 0.008 0.000 0.838 350 V CB 0.942 32.690 31.823 -0.125 0.000 0.999 350 V HN 0.435 nan 8.190 nan 0.000 0.447 351 L N 3.341 124.563 121.223 -0.002 0.000 2.333 351 L HA 0.597 4.938 4.340 0.001 0.000 0.263 351 L C 0.055 176.952 176.870 0.045 0.000 1.014 351 L CA -0.165 54.672 54.840 -0.005 0.000 0.820 351 L CB 1.816 43.819 42.059 -0.093 0.000 1.352 351 L HN 0.548 nan 8.230 nan 0.000 0.421 352 F N -0.403 119.495 119.950 -0.087 0.000 2.658 352 F HA 0.273 4.800 4.527 0.000 0.000 0.293 352 F C 0.644 176.476 175.800 0.055 0.000 0.986 352 F CA -0.308 57.642 58.000 -0.083 0.000 1.182 352 F CB 0.448 39.373 39.000 -0.125 0.000 0.965 352 F HN 0.583 nan 8.300 nan 0.000 0.659 353 D N 0.786 121.203 120.400 0.029 0.000 2.389 353 D HA 0.040 4.681 4.640 0.001 0.000 0.263 353 D C 1.226 177.473 176.300 -0.088 0.000 1.255 353 D CA 0.653 54.630 54.000 -0.038 0.000 0.914 353 D CB 1.302 42.129 40.800 0.045 0.000 1.116 353 D HN 0.136 nan 8.370 nan 0.000 0.502 354 S N 3.238 118.844 115.700 -0.157 0.000 2.389 354 S HA -0.292 4.179 4.470 0.001 0.000 0.231 354 S C 1.603 176.172 174.600 -0.051 0.000 1.052 354 S CA 1.598 59.730 58.200 -0.113 0.000 1.053 354 S CB -0.189 62.933 63.200 -0.130 0.000 0.886 354 S HN 0.770 nan 8.310 nan 0.000 0.456 355 E N 0.405 120.586 120.200 -0.032 0.000 2.072 355 E HA -0.109 4.242 4.350 0.001 0.000 0.191 355 E C 2.048 178.660 176.600 0.019 0.000 0.985 355 E CA 1.295 57.690 56.400 -0.008 0.000 0.801 355 E CB -0.118 29.579 29.700 -0.005 0.000 0.750 355 E HN 0.400 nan 8.360 nan 0.000 0.452 356 S N 0.563 116.282 115.700 0.031 0.000 2.382 356 S HA -0.133 4.338 4.470 0.001 0.000 0.228 356 S C 1.921 176.585 174.600 0.105 0.000 1.027 356 S CA 1.027 59.279 58.200 0.086 0.000 0.991 356 S CB -0.218 63.012 63.200 0.050 0.000 0.823 356 S HN 0.308 nan 8.310 nan 0.000 0.469 357 I N 1.392 121.980 120.570 0.031 0.000 2.179 357 I HA -0.158 4.013 4.170 0.001 0.000 0.242 357 I C 2.723 178.879 176.117 0.064 0.000 1.088 357 I CA 1.176 62.496 61.300 0.033 0.000 1.357 357 I CB -1.053 36.952 38.000 0.007 0.000 1.051 357 I HN 0.364 nan 8.210 nan 0.000 0.409 358 G N 1.622 110.443 108.800 0.035 0.000 2.480 358 G HA2 -0.246 3.714 3.960 0.001 0.000 0.216 358 G HA3 -0.246 3.714 3.960 0.001 0.000 0.216 358 G C 1.662 176.583 174.900 0.035 0.000 1.200 358 G CA 0.964 46.078 45.100 0.023 0.000 0.782 358 G HN 0.329 nan 8.290 nan 0.000 0.554 359 I N -0.633 119.963 120.570 0.042 0.000 2.151 359 I HA -0.268 3.902 4.170 0.001 0.000 0.243 359 I C 2.531 178.637 176.117 -0.017 0.000 1.080 359 I CA 1.310 62.615 61.300 0.007 0.000 1.339 359 I CB -0.378 37.623 38.000 0.003 0.000 1.039 359 I HN 0.114 nan 8.210 nan 0.000 0.409 360 Y N 0.421 120.664 120.300 -0.094 0.000 2.274 360 Y HA -0.174 4.376 4.550 0.001 0.000 0.290 360 Y C 2.479 178.329 175.900 -0.083 0.000 1.145 360 Y CA 1.287 59.305 58.100 -0.137 0.000 1.203 360 Y CB -0.660 37.688 38.460 -0.186 0.000 0.984 360 Y HN -0.037 nan 8.280 nan 0.000 0.533 361 V N -0.521 119.451 119.914 0.096 0.000 2.358 361 V HA -0.297 3.824 4.120 0.001 0.000 0.246 361 V C 2.054 178.157 176.094 0.015 0.000 1.047 361 V CA 1.831 64.164 62.300 0.056 0.000 1.035 361 V CB -0.788 31.061 31.823 0.043 0.000 0.658 361 V HN 0.362 nan 8.190 nan 0.000 0.452 362 Q N -0.309 119.488 119.800 -0.005 0.000 2.050 362 Q HA -0.187 4.154 4.340 0.001 0.000 0.202 362 Q C 2.476 178.451 176.000 -0.042 0.000 0.980 362 Q CA 1.589 57.379 55.803 -0.023 0.000 0.840 362 Q CB -0.144 28.576 28.738 -0.029 0.000 0.898 362 Q HN 0.612 nan 8.270 nan 0.000 0.424 363 E N 0.336 120.486 120.200 -0.084 0.000 2.072 363 E HA -0.134 4.216 4.350 0.001 0.000 0.191 363 E C 1.961 178.514 176.600 -0.078 0.000 0.985 363 E CA 0.994 57.324 56.400 -0.116 0.000 0.801 363 E CB -0.155 29.404 29.700 -0.236 0.000 0.750 363 E HN 0.446 nan 8.360 nan 0.000 0.452 364 M N 0.469 120.036 119.600 -0.055 0.000 2.202 364 M HA -0.127 4.353 4.480 0.001 0.000 0.262 364 M C 2.292 178.595 176.300 0.005 0.000 1.063 364 M CA 1.457 56.756 55.300 -0.001 0.000 1.097 364 M CB -0.303 32.326 32.600 0.048 0.000 1.382 364 M HN 0.026 nan 8.290 nan 0.000 0.413 365 A N 0.391 123.210 122.820 -0.003 0.000 2.125 365 A HA -0.098 4.222 4.320 0.001 0.000 0.219 365 A C 1.123 178.704 177.584 -0.004 0.000 1.156 365 A CA 0.992 53.027 52.037 -0.003 0.000 0.671 365 A CB -0.494 18.504 19.000 -0.004 0.000 0.794 365 A HN 0.413 nan 8.150 nan 0.000 0.459 366 K N 0.257 120.653 120.400 -0.006 0.000 2.449 366 K HA 0.530 4.851 4.320 0.001 0.000 0.237 366 K C -0.846 175.769 176.600 0.025 0.000 1.265 366 K CA 0.146 56.435 56.287 0.003 0.000 1.193 366 K CB -0.539 31.958 32.500 -0.006 0.000 1.515 366 K HN 0.446 nan 8.250 nan 0.000 0.259 367 L N 0.000 121.236 121.223 0.022 0.000 2.949 367 L HA 0.000 4.340 4.340 0.001 0.000 0.249 367 L CA 0.000 54.859 54.840 0.031 0.000 0.813 367 L CB 0.000 42.129 42.059 0.116 0.000 0.961 367 L HN 0.000 nan 8.230 nan 0.000 0.502