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 2fxk_1_B DATA FIRST_RESID 182 DATA SEQUENCE GFTVLSTKSL FLGQKLQVVQ ADIASIDSDA VVHPTNTDFY IGGEVGNTLE DATA SEQUENCE KKGGKEFVEA VLELRKKNGP LEVAGAAVSA GHGLPAKFVI HCNSPVWGAD DATA SEQUENCE KCEELLEKTV KNCLALADDK KLKSIAFPSI GSGRNGFPKQ TAAQLILKAI DATA SEQUENCE SSYFVSTMSS SIKTVYFVLF DSESIGIYVQ EMAKLDA 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 182 G HA2 0.000 nan 3.960 nan 0.000 0.244 182 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 182 G C 0.000 174.935 174.900 0.059 0.000 0.946 182 G CA 0.000 45.129 45.100 0.048 0.000 0.502 183 F N 2.897 122.821 119.950 -0.043 0.000 2.571 183 F HA 0.499 5.026 4.527 0.000 0.000 0.390 183 F C -0.174 175.605 175.800 -0.035 0.000 1.043 183 F CA 0.835 58.800 58.000 -0.059 0.000 1.164 183 F CB 0.758 39.703 39.000 -0.092 0.000 1.049 183 F HN 0.017 nan 8.300 nan 0.000 0.552 184 T N 6.368 120.586 114.554 -0.560 0.000 3.050 184 T HA 0.264 4.615 4.350 0.001 0.000 0.310 184 T C -0.687 173.751 174.700 -0.437 0.000 0.978 184 T CA -0.624 61.263 62.100 -0.355 0.000 1.013 184 T CB 1.076 69.848 68.868 -0.160 0.000 1.000 184 T HN 0.349 nan 8.240 nan 0.000 0.447 185 V N 5.042 124.747 119.914 -0.350 0.000 2.599 185 V HA 0.099 4.219 4.120 0.001 0.000 0.300 185 V C 1.184 177.203 176.094 -0.125 0.000 1.034 185 V CA 0.400 62.573 62.300 -0.213 0.000 1.115 185 V CB 0.434 32.220 31.823 -0.062 0.000 0.934 185 V HN 0.847 nan 8.190 nan 0.000 0.485 186 L N 3.475 124.641 121.223 -0.096 0.000 2.556 186 L HA 0.306 4.647 4.340 0.001 0.000 0.226 186 L C 0.680 177.534 176.870 -0.026 0.000 1.089 186 L CA 0.640 55.445 54.840 -0.058 0.000 0.864 186 L CB 0.738 42.761 42.059 -0.058 0.000 1.067 186 L HN 0.809 nan 8.230 nan 0.000 0.477 187 S N -0.994 114.699 115.700 -0.012 0.000 2.669 187 S HA 0.326 4.797 4.470 0.001 0.000 0.304 187 S C -0.773 173.837 174.600 0.016 0.000 1.021 187 S CA -0.641 57.560 58.200 0.003 0.000 0.854 187 S CB 1.369 64.573 63.200 0.007 0.000 1.048 187 S HN -0.017 nan 8.310 nan 0.000 0.452 188 T N 2.939 117.497 114.554 0.006 0.000 2.942 188 T HA 0.877 5.227 4.350 0.001 0.000 0.289 188 T C -1.085 173.604 174.700 -0.018 0.000 1.044 188 T CA -0.811 61.287 62.100 -0.002 0.000 1.023 188 T CB 1.586 70.446 68.868 -0.014 0.000 1.123 188 T HN 0.759 nan 8.240 nan 0.000 0.512 189 K N 0.770 121.144 120.400 -0.044 0.000 2.606 189 K HA 0.371 4.692 4.320 0.001 0.000 0.259 189 K C -1.413 175.083 176.600 -0.173 0.000 1.001 189 K CA -0.304 55.928 56.287 -0.093 0.000 0.881 189 K CB 1.243 33.710 32.500 -0.055 0.000 1.288 189 K HN 0.455 nan 8.250 nan 0.000 0.452 190 S N 5.127 120.657 115.700 -0.282 0.000 2.955 190 S HA 0.327 4.798 4.470 0.001 0.000 0.294 190 S C 0.047 174.226 174.600 -0.702 0.000 1.198 190 S CA -0.711 57.253 58.200 -0.393 0.000 1.008 190 S CB -0.425 62.575 63.200 -0.334 0.000 1.279 190 S HN 0.503 nan 8.310 nan 0.000 0.508 191 L N 3.502 124.445 121.223 -0.467 0.000 2.667 191 L HA 0.004 4.345 4.340 0.001 0.000 0.278 191 L C 0.382 177.026 176.870 -0.375 0.000 1.217 191 L CA 0.213 54.815 54.840 -0.397 0.000 0.935 191 L CB -0.376 41.573 42.059 -0.182 0.000 1.193 191 L HN 0.624 nan 8.230 nan 0.000 0.493 192 F N 3.366 123.300 119.950 -0.027 0.000 2.707 192 F HA -0.005 4.522 4.527 -0.000 0.000 0.299 192 F C 1.329 177.110 175.800 -0.032 0.000 1.259 192 F CA 0.015 57.999 58.000 -0.028 0.000 1.437 192 F CB -0.365 38.626 39.000 -0.014 0.000 1.071 192 F HN 0.413 nan 8.300 nan 0.000 0.518 193 L N -0.210 121.032 121.223 0.032 0.000 2.585 193 L HA 0.372 4.713 4.340 0.001 0.000 0.226 193 L C 1.782 178.614 176.870 -0.064 0.000 1.113 193 L CA 0.795 55.635 54.840 0.000 0.000 0.876 193 L CB 0.048 42.106 42.059 -0.001 0.000 1.072 193 L HN 0.320 nan 8.230 nan 0.000 0.468 194 G N -1.684 107.045 108.800 -0.118 0.000 2.318 194 G HA2 -0.182 3.778 3.960 0.001 0.000 0.172 194 G HA3 -0.182 3.778 3.960 0.001 0.000 0.172 194 G C 0.183 174.957 174.900 -0.209 0.000 1.002 194 G CA -0.434 44.588 45.100 -0.130 0.000 0.697 194 G HN 0.314 nan 8.290 nan 0.000 0.483 195 Q N 0.582 120.187 119.800 -0.325 0.000 2.259 195 Q HA 0.636 4.977 4.340 0.001 0.000 0.246 195 Q C 0.048 175.868 176.000 -0.301 0.000 0.920 195 Q CA 0.046 55.592 55.803 -0.428 0.000 0.895 195 Q CB 1.395 29.597 28.738 -0.894 0.000 1.220 195 Q HN 0.197 nan 8.270 nan 0.000 0.439 196 K N 2.440 122.691 120.400 -0.247 0.000 2.389 196 K HA 0.277 4.598 4.320 0.001 0.000 0.261 196 K C -1.377 175.121 176.600 -0.170 0.000 1.014 196 K CA -0.651 55.525 56.287 -0.185 0.000 0.920 196 K CB 0.512 32.912 32.500 -0.166 0.000 1.149 196 K HN 0.395 nan 8.250 nan 0.000 0.444 197 L N 3.859 125.032 121.223 -0.084 0.000 2.292 197 L HA 0.325 4.666 4.340 0.001 0.000 0.284 197 L C -0.167 176.734 176.870 0.051 0.000 1.065 197 L CA 0.251 55.113 54.840 0.037 0.000 0.806 197 L CB 1.352 43.543 42.059 0.219 0.000 1.175 197 L HN 0.561 nan 8.230 nan 0.000 0.431 198 Q N 2.252 122.086 119.800 0.057 0.000 2.315 198 Q HA 0.555 4.896 4.340 0.001 0.000 0.273 198 Q C -1.407 174.710 176.000 0.195 0.000 1.053 198 Q CA -0.813 55.046 55.803 0.094 0.000 0.817 198 Q CB 3.089 31.850 28.738 0.038 0.000 1.326 198 Q HN 0.276 nan 8.270 nan 0.000 0.423 199 V N 2.462 122.467 119.914 0.151 0.000 2.481 199 V HA 0.546 4.666 4.120 0.001 0.000 0.286 199 V C -0.230 175.860 176.094 -0.006 0.000 1.042 199 V CA -0.376 61.991 62.300 0.112 0.000 0.928 199 V CB 1.530 33.393 31.823 0.066 0.000 0.986 199 V HN 0.531 nan 8.190 nan 0.000 0.462 200 V N 3.403 123.281 119.914 -0.060 0.000 3.049 200 V HA 0.451 4.572 4.120 0.001 0.000 0.309 200 V C -0.803 175.173 176.094 -0.196 0.000 1.148 200 V CA -0.859 61.321 62.300 -0.201 0.000 0.990 200 V CB 2.279 33.917 31.823 -0.308 0.000 1.039 200 V HN 0.693 nan 8.190 nan 0.000 0.430 201 Q N 2.088 121.755 119.800 -0.220 0.000 2.398 201 Q HA 0.811 5.152 4.340 0.001 0.000 0.251 201 Q C -0.473 175.462 176.000 -0.109 0.000 0.999 201 Q CA 0.063 55.782 55.803 -0.140 0.000 0.874 201 Q CB 1.079 29.755 28.738 -0.104 0.000 1.215 201 Q HN 1.118 nan 8.270 nan 0.000 0.470 202 A N 3.228 126.012 122.820 -0.062 0.000 2.522 202 A HA 0.306 4.627 4.320 0.001 0.000 0.291 202 A C -1.540 176.064 177.584 0.035 0.000 1.039 202 A CA -0.791 51.249 52.037 0.006 0.000 0.643 202 A CB 0.692 19.727 19.000 0.060 0.000 1.310 202 A HN 0.500 nan 8.150 nan 0.000 0.436 203 D N 1.023 121.453 120.400 0.050 0.000 2.342 203 D HA 0.301 4.941 4.640 0.001 0.000 0.260 203 D C 1.411 177.725 176.300 0.022 0.000 1.278 203 D CA -0.255 53.780 54.000 0.059 0.000 0.910 203 D CB 0.131 40.947 40.800 0.028 0.000 1.079 203 D HN 0.427 nan 8.370 nan 0.000 0.496 204 I N 3.935 124.527 120.570 0.038 0.000 2.181 204 I HA -0.313 3.858 4.170 0.001 0.000 0.247 204 I C 2.404 178.484 176.117 -0.062 0.000 1.081 204 I CA 1.684 62.976 61.300 -0.014 0.000 1.340 204 I CB -1.307 36.698 38.000 0.009 0.000 1.036 204 I HN 0.391 nan 8.210 nan 0.000 0.417 205 A N 0.116 122.893 122.820 -0.071 0.000 1.986 205 A HA -0.198 4.122 4.320 0.001 0.000 0.220 205 A C 2.379 179.894 177.584 -0.115 0.000 1.171 205 A CA 2.402 54.362 52.037 -0.128 0.000 0.640 205 A CB -0.969 17.950 19.000 -0.136 0.000 0.811 205 A HN 0.540 nan 8.150 nan 0.000 0.451 206 S N -0.661 114.989 115.700 -0.083 0.000 2.556 206 S HA 0.263 4.734 4.470 0.001 0.000 0.216 206 S C 0.356 174.888 174.600 -0.114 0.000 0.970 206 S CA -0.408 57.742 58.200 -0.085 0.000 0.912 206 S CB -0.022 63.147 63.200 -0.052 0.000 0.790 206 S HN 0.363 nan 8.310 nan 0.000 0.504 207 I N 2.659 123.151 120.570 -0.130 0.000 2.529 207 I HA 0.140 4.311 4.170 0.001 0.000 0.284 207 I C 1.156 177.122 176.117 -0.251 0.000 1.082 207 I CA -0.477 60.699 61.300 -0.207 0.000 1.406 207 I CB 0.541 38.418 38.000 -0.205 0.000 1.405 207 I HN 0.008 nan 8.210 nan 0.000 0.548 208 D N 3.102 123.288 120.400 -0.356 0.000 2.371 208 D HA -0.074 4.567 4.640 0.001 0.000 0.234 208 D C 0.969 177.153 176.300 -0.193 0.000 1.049 208 D CA 0.345 54.181 54.000 -0.274 0.000 0.907 208 D CB 0.272 40.879 40.800 -0.321 0.000 0.891 208 D HN 0.483 nan 8.370 nan 0.000 0.531 209 S N -0.458 115.133 115.700 -0.183 0.000 2.589 209 S HA -0.012 4.459 4.470 0.001 0.000 0.265 209 S C 1.019 175.610 174.600 -0.016 0.000 1.342 209 S CA -0.506 57.675 58.200 -0.030 0.000 1.005 209 S CB 0.913 64.120 63.200 0.013 0.000 0.909 209 S HN 0.003 nan 8.310 nan 0.000 0.555 210 D N 1.364 121.790 120.400 0.043 0.000 2.103 210 D HA 0.211 4.852 4.640 0.001 0.000 0.199 210 D C 0.451 176.798 176.300 0.078 0.000 0.978 210 D CA 1.387 55.420 54.000 0.055 0.000 0.829 210 D CB -0.216 40.648 40.800 0.105 0.000 0.981 210 D HN 0.596 nan 8.370 nan 0.000 0.464 211 A N 0.093 122.950 122.820 0.062 0.000 2.350 211 A HA 0.622 4.942 4.320 0.001 0.000 0.324 211 A C -0.766 176.783 177.584 -0.058 0.000 1.118 211 A CA -0.477 51.576 52.037 0.027 0.000 0.783 211 A CB 1.789 20.782 19.000 -0.011 0.000 1.236 211 A HN -0.050 nan 8.150 nan 0.000 0.457 212 V N 2.240 122.101 119.914 -0.089 0.000 2.604 212 V HA 0.422 4.543 4.120 0.001 0.000 0.305 212 V C -0.369 175.617 176.094 -0.179 0.000 1.043 212 V CA -0.550 61.670 62.300 -0.134 0.000 0.888 212 V CB 1.928 33.683 31.823 -0.112 0.000 0.995 212 V HN 0.686 nan 8.190 nan 0.000 0.429 213 V N 4.170 123.942 119.914 -0.237 0.000 2.439 213 V HA 0.364 4.485 4.120 0.001 0.000 0.282 213 V C -0.078 175.989 176.094 -0.045 0.000 1.039 213 V CA -0.456 61.697 62.300 -0.245 0.000 0.913 213 V CB 1.215 32.735 31.823 -0.506 0.000 0.983 213 V HN 0.916 nan 8.190 nan 0.000 0.460 214 H N 6.564 125.557 119.070 -0.128 0.000 2.792 214 H HA 0.403 4.959 4.556 0.001 0.000 0.298 214 H C -2.775 172.599 175.328 0.077 0.000 1.042 214 H CA -2.358 53.682 56.048 -0.013 0.000 1.300 214 H CB 2.255 32.008 29.762 -0.014 0.000 1.431 214 H HN 0.426 nan 8.280 nan 0.000 0.496 215 P HA 0.094 nan 4.420 nan 0.000 0.271 215 P C -0.624 176.463 177.300 -0.356 0.000 1.220 215 P CA 0.280 63.282 63.100 -0.162 0.000 0.768 215 P CB 1.258 32.958 31.700 0.000 0.000 0.848 216 T N 0.228 114.638 114.554 -0.240 0.000 2.654 216 T HA 0.540 4.891 4.350 0.001 0.000 0.289 216 T C -0.206 174.453 174.700 -0.068 0.000 1.062 216 T CA -0.822 61.185 62.100 -0.154 0.000 1.041 216 T CB 0.786 69.552 68.868 -0.170 0.000 1.417 216 T HN 0.377 nan 8.240 nan 0.000 0.510 217 N N -0.329 118.354 118.700 -0.029 0.000 2.823 217 N HA 0.285 5.026 4.740 0.001 0.000 0.324 217 N C 1.338 176.762 175.510 -0.143 0.000 1.336 217 N CA -0.073 52.948 53.050 -0.049 0.000 0.861 217 N CB -0.916 37.571 38.487 0.001 0.000 1.157 217 N HN 0.780 nan 8.380 nan 0.000 0.585 218 T N -4.491 110.005 114.554 -0.097 0.000 2.897 218 T HA -0.122 4.228 4.350 0.001 0.000 0.271 218 T C 0.337 174.979 174.700 -0.096 0.000 1.084 218 T CA 1.516 63.549 62.100 -0.112 0.000 1.123 218 T CB -0.392 68.453 68.868 -0.039 0.000 0.865 218 T HN 0.508 nan 8.240 nan 0.000 0.496 219 D N -0.001 120.393 120.400 -0.011 0.000 2.559 219 D HA 0.321 4.962 4.640 0.001 0.000 0.234 219 D C -0.555 175.921 176.300 0.292 0.000 1.226 219 D CA -1.039 53.051 54.000 0.149 0.000 0.830 219 D CB -0.826 40.056 40.800 0.136 0.000 1.028 219 D HN 0.346 nan 8.370 nan 0.000 0.492 220 F N -0.058 119.928 119.950 0.059 0.000 2.907 220 F HA -0.317 4.210 4.527 -0.000 0.000 0.244 220 F C -0.029 175.851 175.800 0.134 0.000 1.007 220 F CA 0.063 58.096 58.000 0.056 0.000 0.872 220 F CB -2.275 36.677 39.000 -0.080 0.000 0.767 220 F HN 0.183 nan 8.300 nan 0.000 0.837 221 Y N 2.213 122.612 120.300 0.165 0.000 2.526 221 Y HA 0.395 4.946 4.550 0.001 0.000 0.330 221 Y C 0.544 176.600 175.900 0.260 0.000 1.156 221 Y CA -0.943 57.253 58.100 0.159 0.000 1.419 221 Y CB 0.322 38.840 38.460 0.097 0.000 1.250 221 Y HN 0.187 nan 8.280 nan 0.000 0.540 222 I N 8.015 128.280 120.570 -0.507 0.000 2.313 222 I HA 0.452 4.623 4.170 0.001 0.000 0.286 222 I C 0.583 176.277 176.117 -0.704 0.000 1.091 222 I CA 0.090 61.214 61.300 -0.294 0.000 1.216 222 I CB -0.105 37.852 38.000 -0.071 0.000 1.434 222 I HN 0.837 nan 8.210 nan 0.000 0.487 223 G N 3.022 111.524 108.800 -0.496 0.000 2.871 223 G HA2 0.702 4.663 3.960 0.001 0.000 0.282 223 G HA3 0.702 4.663 3.960 0.001 0.000 0.282 223 G C -0.191 174.800 174.900 0.151 0.000 1.212 223 G CA -0.265 44.762 45.100 -0.123 0.000 0.812 223 G HN 0.801 nan 8.290 nan 0.000 0.547 224 G N -0.798 108.123 108.800 0.203 0.000 2.915 224 G HA2 -0.177 3.784 3.960 0.001 0.000 0.337 224 G HA3 -0.177 3.784 3.960 0.001 0.000 0.337 224 G C 0.730 175.658 174.900 0.048 0.000 1.477 224 G CA 0.708 45.887 45.100 0.132 0.000 0.916 224 G HN 0.835 nan 8.290 nan 0.000 0.550 225 E N -0.762 119.418 120.200 -0.034 0.000 2.086 225 E HA -0.199 4.152 4.350 0.001 0.000 0.200 225 E C 2.691 179.250 176.600 -0.067 0.000 1.012 225 E CA 1.865 58.152 56.400 -0.189 0.000 0.812 225 E CB -0.162 29.220 29.700 -0.531 0.000 0.743 225 E HN 0.398 nan 8.360 nan 0.000 0.453 226 V N 0.486 120.449 119.914 0.081 0.000 2.283 226 V HA -0.145 3.976 4.120 0.001 0.000 0.243 226 V C 2.364 178.500 176.094 0.071 0.000 1.039 226 V CA 1.954 64.341 62.300 0.146 0.000 1.016 226 V CB -0.958 31.021 31.823 0.261 0.000 0.650 226 V HN 0.423 nan 8.190 nan 0.000 0.449 227 G N -0.050 108.841 108.800 0.151 0.000 2.440 227 G HA2 -0.303 3.658 3.960 0.001 0.000 0.218 227 G HA3 -0.303 3.658 3.960 0.001 0.000 0.218 227 G C 1.380 176.265 174.900 -0.026 0.000 1.154 227 G CA 1.171 46.290 45.100 0.031 0.000 0.767 227 G HN 0.529 nan 8.290 nan 0.000 0.552 228 N N 0.495 119.191 118.700 -0.008 0.000 2.069 228 N HA -0.163 4.578 4.740 0.001 0.000 0.196 228 N C 2.539 178.013 175.510 -0.060 0.000 1.024 228 N CA 2.380 55.413 53.050 -0.027 0.000 0.869 228 N CB -0.535 37.934 38.487 -0.029 0.000 1.035 228 N HN 0.498 nan 8.380 nan 0.000 0.434 229 T N -1.551 112.953 114.554 -0.083 0.000 2.937 229 T HA 0.128 4.478 4.350 0.001 0.000 0.260 229 T C 2.016 176.598 174.700 -0.197 0.000 1.051 229 T CA 0.256 62.295 62.100 -0.102 0.000 1.141 229 T CB -0.499 68.331 68.868 -0.062 0.000 0.879 229 T HN 0.070 nan 8.240 nan 0.000 0.459 230 L N 0.833 121.863 121.223 -0.322 0.000 2.129 230 L HA -0.137 4.204 4.340 0.001 0.000 0.212 230 L C 3.026 179.424 176.870 -0.788 0.000 1.087 230 L CA 1.736 56.156 54.840 -0.700 0.000 0.757 230 L CB -0.574 40.833 42.059 -1.086 0.000 0.896 230 L HN 0.425 nan 8.230 nan 0.000 0.434 231 E N 0.158 120.147 120.200 -0.352 0.000 2.028 231 E HA -0.236 4.115 4.350 0.001 0.000 0.190 231 E C 2.195 178.769 176.600 -0.045 0.000 0.984 231 E CA 0.934 57.332 56.400 -0.003 0.000 0.800 231 E CB 0.114 29.883 29.700 0.115 0.000 0.758 231 E HN 0.299 nan 8.360 nan 0.000 0.448 232 K N 0.800 121.157 120.400 -0.071 0.000 2.032 232 K HA -0.277 4.044 4.320 0.001 0.000 0.218 232 K C 2.198 178.762 176.600 -0.059 0.000 1.054 232 K CA 1.971 58.227 56.287 -0.051 0.000 0.941 232 K CB -0.055 32.413 32.500 -0.055 0.000 0.720 232 K HN -0.164 nan 8.250 nan 0.000 0.449 233 K N -0.712 119.628 120.400 -0.101 0.000 2.062 233 K HA -0.043 4.277 4.320 0.001 0.000 0.205 233 K C 1.864 178.419 176.600 -0.075 0.000 1.051 233 K CA 1.607 57.838 56.287 -0.094 0.000 0.941 233 K CB -0.421 32.004 32.500 -0.124 0.000 0.719 233 K HN 0.341 nan 8.250 nan 0.000 0.440 234 G N -0.895 107.842 108.800 -0.104 0.000 2.494 234 G HA2 0.193 4.153 3.960 0.001 0.000 0.216 234 G HA3 0.193 4.153 3.960 0.001 0.000 0.216 234 G C 0.765 175.729 174.900 0.107 0.000 1.140 234 G CA 0.454 45.555 45.100 0.001 0.000 0.801 234 G HN 0.628 nan 8.290 nan 0.000 0.536 235 G N 0.593 109.452 108.800 0.098 0.000 2.591 235 G HA2 -0.425 3.536 3.960 0.001 0.000 0.278 235 G HA3 -0.425 3.536 3.960 0.001 0.000 0.278 235 G C 1.010 175.973 174.900 0.105 0.000 1.293 235 G CA 0.919 46.072 45.100 0.088 0.000 0.930 235 G HN 0.607 nan 8.290 nan 0.000 0.562 236 K N -0.126 120.305 120.400 0.051 0.000 2.127 236 K HA -0.230 4.091 4.320 0.001 0.000 0.212 236 K C 2.324 178.941 176.600 0.028 0.000 1.050 236 K CA 2.631 58.932 56.287 0.024 0.000 0.929 236 K CB -0.268 32.234 32.500 0.004 0.000 0.715 236 K HN 0.628 nan 8.250 nan 0.000 0.457 237 E N -0.716 119.516 120.200 0.053 0.000 2.150 237 E HA -0.169 4.181 4.350 0.001 0.000 0.193 237 E C 1.817 178.505 176.600 0.147 0.000 0.985 237 E CA 0.988 57.428 56.400 0.067 0.000 0.814 237 E CB -0.132 29.609 29.700 0.068 0.000 0.752 237 E HN 0.399 nan 8.360 nan 0.000 0.466 238 F N 1.287 121.250 119.950 0.022 0.000 2.128 238 F HA -0.164 4.364 4.527 0.000 0.000 0.295 238 F C 2.026 177.832 175.800 0.009 0.000 1.100 238 F CA 0.974 58.985 58.000 0.017 0.000 1.260 238 F CB -0.421 38.568 39.000 -0.018 0.000 1.009 238 F HN -0.238 nan 8.300 nan 0.000 0.476 239 V N 0.770 120.514 119.914 -0.282 0.000 2.295 239 V HA -0.268 3.853 4.120 0.001 0.000 0.246 239 V C 2.321 178.241 176.094 -0.290 0.000 1.049 239 V CA 2.253 64.304 62.300 -0.414 0.000 1.024 239 V CB -0.983 30.740 31.823 -0.166 0.000 0.648 239 V HN 0.332 nan 8.190 nan 0.000 0.447 240 E N 0.502 120.610 120.200 -0.152 0.000 2.085 240 E HA -0.224 4.127 4.350 0.001 0.000 0.194 240 E C 2.320 178.852 176.600 -0.113 0.000 0.994 240 E CA 1.365 57.699 56.400 -0.110 0.000 0.801 240 E CB -0.353 29.309 29.700 -0.064 0.000 0.743 240 E HN 0.603 nan 8.360 nan 0.000 0.453 241 A N 0.661 123.430 122.820 -0.085 0.000 2.019 241 A HA -0.134 4.187 4.320 0.001 0.000 0.219 241 A C 2.385 179.877 177.584 -0.153 0.000 1.164 241 A CA 1.079 53.095 52.037 -0.035 0.000 0.644 241 A CB -0.300 18.758 19.000 0.097 0.000 0.805 241 A HN 0.117 nan 8.150 nan 0.000 0.449 242 V N -0.606 119.129 119.914 -0.297 0.000 2.446 242 V HA -0.133 3.988 4.120 0.001 0.000 0.244 242 V C 2.397 178.256 176.094 -0.392 0.000 1.039 242 V CA 1.326 63.382 62.300 -0.406 0.000 1.045 242 V CB -0.690 30.842 31.823 -0.485 0.000 0.681 242 V HN 0.432 nan 8.190 nan 0.000 0.459 243 L N 0.072 121.130 121.223 -0.275 0.000 2.012 243 L HA -0.186 4.154 4.340 0.001 0.000 0.210 243 L C 2.470 179.219 176.870 -0.203 0.000 1.073 243 L CA 1.862 56.579 54.840 -0.206 0.000 0.748 243 L CB -1.121 40.856 42.059 -0.137 0.000 0.891 243 L HN 0.297 nan 8.230 nan 0.000 0.431 244 E N -0.903 119.196 120.200 -0.168 0.000 2.118 244 E HA -0.216 4.135 4.350 0.001 0.000 0.195 244 E C 2.054 178.545 176.600 -0.182 0.000 0.992 244 E CA 0.818 57.139 56.400 -0.132 0.000 0.804 244 E CB -0.385 29.270 29.700 -0.075 0.000 0.741 244 E HN 0.263 nan 8.360 nan 0.000 0.458 245 L N 0.516 121.574 121.223 -0.275 0.000 2.093 245 L HA -0.051 4.290 4.340 0.001 0.000 0.208 245 L C 2.150 178.679 176.870 -0.569 0.000 1.085 245 L CA 1.659 56.271 54.840 -0.379 0.000 0.755 245 L CB -0.309 41.475 42.059 -0.459 0.000 0.904 245 L HN -0.033 nan 8.230 nan 0.000 0.435 246 R N -0.213 119.874 120.500 -0.689 0.000 2.083 246 R HA -0.216 4.125 4.340 0.001 0.000 0.237 246 R C 2.277 178.436 176.300 -0.235 0.000 1.137 246 R CA 2.116 57.871 56.100 -0.575 0.000 0.951 246 R CB -0.123 29.976 30.300 -0.336 0.000 0.851 246 R HN 0.387 nan 8.270 nan 0.000 0.434 247 K N 0.278 120.574 120.400 -0.174 0.000 2.063 247 K HA -0.204 4.117 4.320 0.001 0.000 0.208 247 K C 2.140 178.697 176.600 -0.071 0.000 1.048 247 K CA 1.732 57.965 56.287 -0.090 0.000 0.928 247 K CB -0.157 32.298 32.500 -0.074 0.000 0.713 247 K HN 0.155 nan 8.250 nan 0.000 0.442 248 K N 0.777 121.121 120.400 -0.094 0.000 2.217 248 K HA -0.102 4.218 4.320 0.001 0.000 0.202 248 K C 1.690 178.270 176.600 -0.034 0.000 1.051 248 K CA 1.101 57.353 56.287 -0.058 0.000 0.952 248 K CB 0.095 32.558 32.500 -0.060 0.000 0.736 248 K HN 0.088 nan 8.250 nan 0.000 0.453 249 N N -0.018 118.656 118.700 -0.042 0.000 2.414 249 N HA -0.002 4.738 4.740 0.001 0.000 0.177 249 N C 0.437 175.997 175.510 0.082 0.000 1.062 249 N CA 0.956 54.029 53.050 0.039 0.000 0.890 249 N CB 0.728 39.280 38.487 0.109 0.000 1.070 249 N HN 0.322 nan 8.380 nan 0.000 0.454 250 G N 1.116 109.958 108.800 0.070 0.000 2.750 250 G HA2 -0.245 3.716 3.960 0.001 0.000 0.228 250 G HA3 -0.245 3.716 3.960 0.001 0.000 0.228 250 G C -2.777 172.241 174.900 0.196 0.000 1.367 250 G CA -0.608 44.550 45.100 0.096 0.000 0.871 250 G HN 0.257 nan 8.290 nan 0.000 0.560 251 P HA 0.453 nan 4.420 nan 0.000 0.274 251 P C -0.200 177.153 177.300 0.089 0.000 1.246 251 P CA -0.608 62.582 63.100 0.151 0.000 0.795 251 P CB 0.605 32.348 31.700 0.071 0.000 1.006 252 L N 1.808 122.989 121.223 -0.069 0.000 2.288 252 L HA 0.219 4.560 4.340 0.001 0.000 0.283 252 L C -0.305 176.511 176.870 -0.089 0.000 1.072 252 L CA -0.560 54.185 54.840 -0.157 0.000 0.862 252 L CB -0.882 40.866 42.059 -0.519 0.000 1.245 252 L HN 0.256 nan 8.230 nan 0.000 0.432 253 E N 2.407 122.591 120.200 -0.028 0.000 2.696 253 E HA -0.065 4.285 4.350 0.001 0.000 0.270 253 E C 0.032 176.619 176.600 -0.022 0.000 0.958 253 E CA 0.142 56.534 56.400 -0.013 0.000 0.964 253 E CB -0.155 29.549 29.700 0.006 0.000 0.948 253 E HN 0.310 nan 8.360 nan 0.000 0.472 254 V N 2.515 122.425 119.914 -0.007 0.000 2.694 254 V HA 0.108 4.228 4.120 0.001 0.000 0.306 254 V C 1.256 177.358 176.094 0.014 0.000 1.054 254 V CA 1.341 63.645 62.300 0.006 0.000 1.161 254 V CB 0.044 31.880 31.823 0.022 0.000 0.916 254 V HN 0.989 nan 8.190 nan 0.000 0.490 255 A N 3.383 126.214 122.820 0.018 0.000 2.816 255 A HA -0.144 4.177 4.320 0.001 0.000 0.270 255 A C 0.928 178.521 177.584 0.015 0.000 1.413 255 A CA 0.892 52.943 52.037 0.022 0.000 0.866 255 A CB -1.898 17.122 19.000 0.033 0.000 1.032 255 A HN 1.704 nan 8.150 nan 0.000 0.642 256 G N -2.107 106.695 108.800 0.003 0.000 2.477 256 G HA2 0.843 4.804 3.960 0.001 0.000 0.304 256 G HA3 0.843 4.804 3.960 0.001 0.000 0.304 256 G C -0.180 174.726 174.900 0.011 0.000 1.175 256 G CA 0.043 45.148 45.100 0.008 0.000 0.907 256 G HN 2.012 nan 8.290 nan 0.000 0.509 257 A N -0.903 121.937 122.820 0.035 0.000 2.549 257 A HA 0.940 5.261 4.320 0.001 0.000 0.297 257 A C -0.441 177.211 177.584 0.113 0.000 1.061 257 A CA -0.048 52.027 52.037 0.063 0.000 0.690 257 A CB 1.703 20.727 19.000 0.040 0.000 1.287 257 A HN 2.139 nan 8.150 nan 0.000 0.402 258 A N 0.388 123.334 122.820 0.211 0.000 2.539 258 A HA 0.810 5.131 4.320 0.001 0.000 0.296 258 A C -0.558 177.211 177.584 0.309 0.000 1.073 258 A CA -0.104 52.084 52.037 0.252 0.000 0.700 258 A CB 1.330 20.545 19.000 0.358 0.000 1.296 258 A HN 2.182 nan 8.150 nan 0.000 0.405 259 V N 0.007 120.036 119.914 0.191 0.000 2.581 259 V HA 0.935 5.056 4.120 0.001 0.000 0.303 259 V C 0.004 176.214 176.094 0.193 0.000 1.041 259 V CA -0.124 62.276 62.300 0.168 0.000 0.907 259 V CB 1.002 32.810 31.823 -0.025 0.000 0.994 259 V HN 1.493 nan 8.190 nan 0.000 0.442 260 S N 2.262 118.125 115.700 0.272 0.000 2.569 260 S HA 0.893 5.364 4.470 0.001 0.000 0.280 260 S C -0.135 174.611 174.600 0.244 0.000 1.111 260 S CA -0.343 57.987 58.200 0.216 0.000 0.887 260 S CB 1.597 64.919 63.200 0.204 0.000 1.095 260 S HN 2.044 nan 8.310 nan 0.000 0.476 261 A N 0.767 123.652 122.820 0.107 0.000 2.511 261 A HA 0.547 4.868 4.320 0.001 0.000 0.242 261 A C 1.022 178.470 177.584 -0.227 0.000 1.069 261 A CA -0.056 51.888 52.037 -0.155 0.000 0.763 261 A CB -0.626 18.046 19.000 -0.547 0.000 1.001 261 A HN 1.553 nan 8.150 nan 0.000 0.498 262 G N 2.317 110.953 108.800 -0.272 0.000 3.401 262 G HA2 0.288 4.249 3.960 0.001 0.000 0.251 262 G HA3 0.288 4.249 3.960 0.001 0.000 0.251 262 G C 0.201 175.025 174.900 -0.126 0.000 0.960 262 G CA -0.337 44.684 45.100 -0.132 0.000 1.900 262 G HN 0.787 nan 8.290 nan 0.000 0.645 263 H N 0.450 119.528 119.070 0.014 0.000 2.964 263 H HA 0.187 4.744 4.556 0.002 0.000 0.328 263 H C 1.562 176.903 175.328 0.021 0.000 1.030 263 H CA 1.208 57.257 56.048 0.002 0.000 1.445 263 H CB 1.184 30.953 29.762 0.013 0.000 1.449 263 H HN 0.519 nan 8.280 nan 0.000 0.581 264 G N 2.886 111.758 108.800 0.120 0.000 2.234 264 G HA2 -0.264 3.697 3.960 0.001 0.000 0.260 264 G HA3 -0.264 3.697 3.960 0.001 0.000 0.260 264 G C 0.267 175.166 174.900 -0.001 0.000 0.987 264 G CA 0.269 45.401 45.100 0.054 0.000 0.625 264 G HN 0.508 nan 8.290 nan 0.000 0.532 265 L N 0.548 121.759 121.223 -0.021 0.000 2.360 265 L HA 0.437 4.777 4.340 0.001 0.000 0.271 265 L C -0.739 176.076 176.870 -0.090 0.000 1.057 265 L CA -2.093 52.700 54.840 -0.079 0.000 0.803 265 L CB 1.434 43.429 42.059 -0.106 0.000 1.207 265 L HN -0.130 nan 8.230 nan 0.000 0.445 266 P HA -0.064 nan 4.420 nan 0.000 0.219 266 P C 0.155 177.379 177.300 -0.126 0.000 1.150 266 P CA 0.488 63.521 63.100 -0.111 0.000 0.814 266 P CB 0.120 31.749 31.700 -0.118 0.000 0.787 267 A N 0.526 123.268 122.820 -0.129 0.000 2.511 267 A HA -0.004 4.317 4.320 0.001 0.000 0.242 267 A C 1.405 178.880 177.584 -0.181 0.000 1.069 267 A CA 0.102 52.064 52.037 -0.126 0.000 0.763 267 A CB -0.010 18.928 19.000 -0.103 0.000 1.001 267 A HN 0.063 nan 8.150 nan 0.000 0.498 268 K N 0.897 121.160 120.400 -0.230 0.000 2.097 268 K HA -0.029 4.292 4.320 0.001 0.000 0.206 268 K C -0.601 175.537 176.600 -0.771 0.000 1.049 268 K CA 1.324 57.299 56.287 -0.521 0.000 0.933 268 K CB -0.065 32.116 32.500 -0.532 0.000 0.717 268 K HN 0.688 nan 8.250 nan 0.000 0.442 269 F N -0.934 118.973 119.950 -0.073 0.000 2.601 269 F HA 0.316 4.846 4.527 0.005 0.000 0.309 269 F C -0.709 175.047 175.800 -0.074 0.000 1.089 269 F CA -1.346 56.615 58.000 -0.065 0.000 0.940 269 F CB 1.810 40.779 39.000 -0.051 0.000 1.273 269 F HN -0.442 nan 8.300 nan 0.000 0.450 270 V N 3.787 123.795 119.914 0.155 0.000 2.459 270 V HA 0.442 4.563 4.120 0.001 0.000 0.295 270 V C -0.262 175.782 176.094 -0.083 0.000 1.029 270 V CA -0.663 61.622 62.300 -0.026 0.000 0.874 270 V CB 1.837 33.621 31.823 -0.065 0.000 0.985 270 V HN 0.507 nan 8.190 nan 0.000 0.438 271 I N 5.111 125.588 120.570 -0.155 0.000 2.330 271 I HA 0.395 4.566 4.170 0.001 0.000 0.289 271 I C -0.111 175.926 176.117 -0.133 0.000 1.001 271 I CA -0.430 60.813 61.300 -0.094 0.000 1.193 271 I CB 0.660 38.591 38.000 -0.115 0.000 1.345 271 I HN 0.583 nan 8.210 nan 0.000 0.461 272 H N 5.331 124.498 119.070 0.163 0.000 2.473 272 H HA 0.477 5.034 4.556 0.000 0.000 0.327 272 H C -0.349 175.000 175.328 0.036 0.000 1.105 272 H CA -0.532 55.617 56.048 0.169 0.000 1.280 272 H CB 1.946 31.922 29.762 0.357 0.000 1.450 272 H HN 0.722 nan 8.280 nan 0.000 0.492 273 C N 1.980 121.310 119.300 0.050 0.000 3.171 273 C HA 0.473 4.934 4.460 0.001 0.000 0.308 273 C C -0.073 174.884 174.990 -0.056 0.000 1.334 273 C CA -1.079 57.938 59.018 -0.002 0.000 1.473 273 C CB 1.439 29.191 27.740 0.019 0.000 1.866 273 C HN 0.792 nan 8.230 nan 0.000 0.465 274 N N 1.315 119.984 118.700 -0.051 0.000 2.776 274 N HA 0.313 5.054 4.740 0.001 0.000 0.245 274 N C -0.343 175.165 175.510 -0.004 0.000 1.121 274 N CA 0.274 53.291 53.050 -0.055 0.000 0.852 274 N CB 1.358 39.790 38.487 -0.092 0.000 1.142 274 N HN 0.974 nan 8.380 nan 0.000 0.514 275 S N 3.402 119.112 115.700 0.016 0.000 2.573 275 S HA 0.303 4.774 4.470 0.001 0.000 0.277 275 S C -1.991 172.665 174.600 0.093 0.000 1.346 275 S CA -0.697 57.529 58.200 0.044 0.000 1.034 275 S CB 0.340 63.562 63.200 0.036 0.000 0.879 275 S HN 0.438 nan 8.310 nan 0.000 0.528 276 P HA 0.221 nan 4.420 nan 0.000 0.275 276 P C -0.822 176.669 177.300 0.318 0.000 1.270 276 P CA -0.462 62.763 63.100 0.208 0.000 0.791 276 P CB 0.262 32.114 31.700 0.254 0.000 1.089 277 V N -1.155 118.915 119.914 0.260 0.000 2.769 277 V HA 0.250 4.370 4.120 0.001 0.000 0.312 277 V C -0.091 176.096 176.094 0.155 0.000 1.058 277 V CA -0.680 61.768 62.300 0.247 0.000 0.952 277 V CB 1.414 33.313 31.823 0.127 0.000 1.019 277 V HN 0.558 nan 8.190 nan 0.000 0.445 278 W N 2.634 123.775 121.300 -0.264 0.000 2.190 278 W HA 0.532 5.192 4.660 -0.000 0.000 0.330 278 W C 1.260 177.607 176.519 -0.287 0.000 1.299 278 W CA 1.343 58.316 57.345 -0.620 0.000 1.215 278 W CB 0.750 29.766 29.460 -0.740 0.000 1.147 278 W HN 1.028 nan 8.180 nan 0.000 0.563 279 G N 2.325 110.702 108.800 -0.704 0.000 2.175 279 G HA2 -0.051 3.910 3.960 0.001 0.000 0.244 279 G HA3 -0.051 3.910 3.960 0.001 0.000 0.244 279 G C -0.056 174.669 174.900 -0.292 0.000 0.982 279 G CA -0.089 44.694 45.100 -0.528 0.000 0.641 279 G HN 1.102 nan 8.290 nan 0.000 0.527 280 A N -0.065 122.626 122.820 -0.215 0.000 2.279 280 A HA 0.621 4.942 4.320 0.001 0.000 0.303 280 A C 0.130 177.648 177.584 -0.110 0.000 1.108 280 A CA -0.225 51.744 52.037 -0.114 0.000 0.830 280 A CB 0.514 19.490 19.000 -0.039 0.000 1.106 280 A HN 0.179 nan 8.150 nan 0.000 0.493 281 D N 1.515 121.872 120.400 -0.070 0.000 2.487 281 D HA 0.098 4.739 4.640 0.001 0.000 0.243 281 D C 0.058 176.344 176.300 -0.024 0.000 1.154 281 D CA 0.934 54.902 54.000 -0.054 0.000 0.876 281 D CB 0.306 41.084 40.800 -0.036 0.000 1.161 281 D HN 0.549 nan 8.370 nan 0.000 0.478 282 K N 0.771 121.156 120.400 -0.024 0.000 3.035 282 K HA -0.244 4.076 4.320 0.001 0.000 0.262 282 K C 1.319 177.953 176.600 0.058 0.000 1.024 282 K CA 0.595 56.889 56.287 0.012 0.000 0.748 282 K CB -2.293 30.215 32.500 0.015 0.000 1.247 282 K HN 0.684 nan 8.250 nan 0.000 0.482 283 C N -1.774 117.564 119.300 0.063 0.000 2.432 283 C HA -0.017 4.443 4.460 0.001 0.000 0.280 283 C C 2.066 177.282 174.990 0.375 0.000 1.353 283 C CA 0.551 59.683 59.018 0.190 0.000 1.766 283 C CB -0.239 27.575 27.740 0.123 0.000 1.924 283 C HN 0.492 nan 8.230 nan 0.000 0.509 284 E N 1.462 121.846 120.200 0.307 0.000 2.047 284 E HA -0.180 4.171 4.350 0.001 0.000 0.191 284 E C 2.060 178.772 176.600 0.186 0.000 0.987 284 E CA 1.631 58.239 56.400 0.347 0.000 0.799 284 E CB -0.283 29.574 29.700 0.261 0.000 0.752 284 E HN 0.750 nan 8.360 nan 0.000 0.449 285 E N 0.711 120.987 120.200 0.127 0.000 2.274 285 E HA -0.093 4.257 4.350 0.001 0.000 0.194 285 E C 1.980 178.624 176.600 0.074 0.000 0.996 285 E CA 0.454 56.903 56.400 0.080 0.000 0.840 285 E CB 0.040 29.776 29.700 0.059 0.000 0.772 285 E HN 0.181 nan 8.360 nan 0.000 0.491 286 L N 0.391 121.674 121.223 0.099 0.000 2.240 286 L HA -0.051 4.290 4.340 0.001 0.000 0.211 286 L C 2.241 179.151 176.870 0.067 0.000 1.106 286 L CA 0.421 55.312 54.840 0.084 0.000 0.793 286 L CB -0.110 42.008 42.059 0.099 0.000 0.927 286 L HN 0.221 nan 8.230 nan 0.000 0.446 287 L N -0.115 121.149 121.223 0.068 0.000 2.005 287 L HA -0.221 4.119 4.340 0.001 0.000 0.207 287 L C 2.500 179.348 176.870 -0.036 0.000 1.072 287 L CA 1.602 56.415 54.840 -0.045 0.000 0.744 287 L CB -0.141 41.784 42.059 -0.223 0.000 0.895 287 L HN 0.326 nan 8.230 nan 0.000 0.433 288 E N -0.074 120.120 120.200 -0.011 0.000 2.065 288 E HA -0.319 4.032 4.350 0.001 0.000 0.201 288 E C 2.159 178.757 176.600 -0.003 0.000 1.016 288 E CA 1.744 58.137 56.400 -0.012 0.000 0.818 288 E CB -0.098 29.610 29.700 0.013 0.000 0.749 288 E HN 0.413 nan 8.360 nan 0.000 0.453 289 K N 0.042 120.453 120.400 0.017 0.000 2.074 289 K HA -0.146 4.175 4.320 0.001 0.000 0.209 289 K C 2.315 178.924 176.600 0.016 0.000 1.048 289 K CA 1.716 58.016 56.287 0.022 0.000 0.926 289 K CB -0.207 32.312 32.500 0.032 0.000 0.713 289 K HN 0.129 nan 8.250 nan 0.000 0.444 290 T N 0.868 115.433 114.554 0.018 0.000 2.684 290 T HA -0.137 4.214 4.350 0.001 0.000 0.267 290 T C 1.984 176.711 174.700 0.045 0.000 1.036 290 T CA 1.420 63.536 62.100 0.027 0.000 1.148 290 T CB -0.243 68.641 68.868 0.026 0.000 0.863 290 T HN -0.033 nan 8.240 nan 0.000 0.436 291 V N 1.333 121.265 119.914 0.031 0.000 2.358 291 V HA -0.129 3.992 4.120 0.001 0.000 0.246 291 V C 2.472 178.544 176.094 -0.037 0.000 1.047 291 V CA 1.489 63.817 62.300 0.046 0.000 1.035 291 V CB -0.441 31.330 31.823 -0.087 0.000 0.658 291 V HN 0.459 nan 8.190 nan 0.000 0.452 292 K N 0.113 120.463 120.400 -0.084 0.000 2.148 292 K HA -0.122 4.199 4.320 0.001 0.000 0.204 292 K C 1.942 178.462 176.600 -0.133 0.000 1.050 292 K CA 1.239 57.429 56.287 -0.163 0.000 0.942 292 K CB -0.251 32.250 32.500 0.001 0.000 0.724 292 K HN 0.421 nan 8.250 nan 0.000 0.446 293 N N 0.716 119.390 118.700 -0.043 0.000 2.309 293 N HA -0.103 4.637 4.740 0.001 0.000 0.182 293 N C 1.756 177.241 175.510 -0.042 0.000 1.018 293 N CA 0.809 53.846 53.050 -0.022 0.000 0.876 293 N CB -0.376 38.116 38.487 0.008 0.000 0.972 293 N HN 0.184 nan 8.380 nan 0.000 0.434 294 C N 0.753 120.033 119.300 -0.034 0.000 2.508 294 C HA 0.062 4.523 4.460 0.001 0.000 0.280 294 C C 2.800 177.720 174.990 -0.116 0.000 1.262 294 C CA 0.017 59.004 59.018 -0.051 0.000 1.706 294 C CB -1.159 26.582 27.740 0.002 0.000 2.078 294 C HN 0.387 nan 8.230 nan 0.000 0.480 295 L N 1.514 122.626 121.223 -0.185 0.000 1.978 295 L HA -0.271 4.070 4.340 0.001 0.000 0.218 295 L C 2.927 179.609 176.870 -0.314 0.000 1.075 295 L CA 2.057 56.655 54.840 -0.403 0.000 0.767 295 L CB -1.052 40.388 42.059 -1.032 0.000 0.890 295 L HN 0.393 nan 8.230 nan 0.000 0.434 296 A N -0.362 122.294 122.820 -0.274 0.000 1.917 296 A HA -0.230 4.091 4.320 0.001 0.000 0.219 296 A C 2.172 179.754 177.584 -0.004 0.000 1.182 296 A CA 1.829 53.871 52.037 0.008 0.000 0.633 296 A CB -0.705 18.341 19.000 0.075 0.000 0.819 296 A HN 0.286 nan 8.150 nan 0.000 0.448 297 L N -0.483 120.712 121.223 -0.046 0.000 2.012 297 L HA -0.160 4.180 4.340 0.001 0.000 0.210 297 L C 2.955 179.774 176.870 -0.085 0.000 1.073 297 L CA 2.094 56.899 54.840 -0.058 0.000 0.748 297 L CB -0.930 41.092 42.059 -0.061 0.000 0.891 297 L HN 0.400 nan 8.230 nan 0.000 0.431 298 A N -1.592 121.178 122.820 -0.084 0.000 2.121 298 A HA -0.173 4.147 4.320 0.001 0.000 0.218 298 A C 1.952 179.522 177.584 -0.023 0.000 1.154 298 A CA 1.629 53.623 52.037 -0.072 0.000 0.679 298 A CB -0.444 18.525 19.000 -0.051 0.000 0.795 298 A HN 0.439 nan 8.150 nan 0.000 0.458 299 D N -0.262 120.146 120.400 0.013 0.000 2.271 299 D HA -0.063 4.578 4.640 0.001 0.000 0.206 299 D C 0.858 177.172 176.300 0.023 0.000 0.967 299 D CA 0.589 54.624 54.000 0.057 0.000 0.867 299 D CB -0.160 40.722 40.800 0.136 0.000 0.960 299 D HN 0.317 nan 8.370 nan 0.000 0.509 300 D N 1.052 121.449 120.400 -0.005 0.000 2.149 300 D HA -0.118 4.522 4.640 0.001 0.000 0.198 300 D C 1.205 177.473 176.300 -0.053 0.000 0.990 300 D CA 1.016 55.001 54.000 -0.025 0.000 0.839 300 D CB 0.035 40.811 40.800 -0.041 0.000 0.948 300 D HN 0.222 nan 8.370 nan 0.000 0.460 301 K N 0.271 120.612 120.400 -0.097 0.000 2.437 301 K HA 0.123 4.443 4.320 0.001 0.000 0.205 301 K C -0.143 176.432 176.600 -0.041 0.000 1.026 301 K CA -0.141 56.065 56.287 -0.135 0.000 1.153 301 K CB 0.502 32.774 32.500 -0.381 0.000 0.863 301 K HN -0.018 nan 8.250 nan 0.000 0.502 302 K N 0.906 121.306 120.400 -0.001 0.000 3.071 302 K HA -0.195 4.126 4.320 0.001 0.000 0.265 302 K C -0.412 176.221 176.600 0.056 0.000 1.060 302 K CA 0.432 56.740 56.287 0.035 0.000 0.767 302 K CB -1.901 30.622 32.500 0.037 0.000 1.241 302 K HN 0.229 nan 8.250 nan 0.000 0.486 303 L N 0.811 122.068 121.223 0.057 0.000 2.421 303 L HA 0.229 4.569 4.340 0.001 0.000 0.263 303 L C 1.534 178.453 176.870 0.080 0.000 1.122 303 L CA -0.282 54.607 54.840 0.082 0.000 0.804 303 L CB 0.660 42.772 42.059 0.088 0.000 1.150 303 L HN 0.197 nan 8.230 nan 0.000 0.457 304 K N -0.322 120.123 120.400 0.076 0.000 2.469 304 K HA 0.262 4.582 4.320 0.001 0.000 0.204 304 K C -0.291 176.343 176.600 0.057 0.000 1.047 304 K CA -0.198 56.128 56.287 0.064 0.000 1.072 304 K CB 0.757 33.285 32.500 0.046 0.000 0.863 304 K HN 0.610 nan 8.250 nan 0.000 0.530 305 S N 0.183 115.927 115.700 0.074 0.000 2.567 305 S HA 0.622 5.093 4.470 0.001 0.000 0.270 305 S C -1.251 173.403 174.600 0.091 0.000 1.152 305 S CA -0.888 57.360 58.200 0.081 0.000 0.835 305 S CB 1.753 65.050 63.200 0.161 0.000 1.115 305 S HN 0.311 nan 8.310 nan 0.000 0.459 306 I N 0.798 121.426 120.570 0.096 0.000 2.715 306 I HA 0.654 4.825 4.170 0.001 0.000 0.288 306 I C -1.260 174.896 176.117 0.065 0.000 1.371 306 I CA -0.640 60.673 61.300 0.021 0.000 1.056 306 I CB 1.616 39.571 38.000 -0.075 0.000 1.339 306 I HN 1.182 nan 8.210 nan 0.000 0.425 307 A N 7.048 129.876 122.820 0.013 0.000 2.260 307 A HA 0.720 5.040 4.320 0.001 0.000 0.308 307 A C -1.364 176.142 177.584 -0.130 0.000 1.254 307 A CA -0.165 51.896 52.037 0.040 0.000 0.874 307 A CB 0.210 19.215 19.000 0.009 0.000 1.153 307 A HN 0.558 nan 8.150 nan 0.000 0.527 308 F N 4.173 124.064 119.950 -0.098 0.000 2.422 308 F HA 0.536 5.063 4.527 -0.001 0.000 0.333 308 F C -1.667 174.110 175.800 -0.038 0.000 1.095 308 F CA -1.677 56.291 58.000 -0.053 0.000 1.038 308 F CB 2.129 41.108 39.000 -0.035 0.000 1.156 308 F HN 0.423 nan 8.300 nan 0.000 0.483 309 P HA 0.139 nan 4.420 nan 0.000 0.310 309 P C -0.788 176.558 177.300 0.077 0.000 1.309 309 P CA -0.677 62.454 63.100 0.051 0.000 0.769 309 P CB 0.928 32.712 31.700 0.140 0.000 1.327 310 S N -0.738 114.959 115.700 -0.005 0.000 2.537 310 S HA 0.254 4.725 4.470 0.001 0.000 0.286 310 S C 0.002 174.694 174.600 0.154 0.000 1.299 310 S CA -0.234 58.010 58.200 0.073 0.000 1.067 310 S CB -1.308 61.954 63.200 0.103 0.000 0.864 310 S HN 0.174 nan 8.310 nan 0.000 0.494 311 I N 3.776 124.432 120.570 0.144 0.000 2.569 311 I HA 0.566 4.737 4.170 0.001 0.000 0.296 311 I C 1.215 177.330 176.117 -0.003 0.000 1.028 311 I CA -0.151 61.205 61.300 0.092 0.000 1.082 311 I CB 1.808 39.868 38.000 0.100 0.000 1.264 311 I HN 0.908 nan 8.210 nan 0.000 0.429 312 G N 3.369 112.165 108.800 -0.008 0.000 2.420 312 G HA2 -0.345 3.616 3.960 0.001 0.000 0.221 312 G HA3 -0.345 3.616 3.960 0.001 0.000 0.221 312 G C 0.968 175.961 174.900 0.155 0.000 1.117 312 G CA 0.510 45.565 45.100 -0.074 0.000 0.657 312 G HN 0.671 nan 8.290 nan 0.000 0.512 313 S N 1.461 117.226 115.700 0.107 0.000 2.528 313 S HA 0.451 4.922 4.470 0.001 0.000 0.219 313 S C 2.060 176.724 174.600 0.107 0.000 0.985 313 S CA 1.278 59.548 58.200 0.117 0.000 0.914 313 S CB 0.074 63.316 63.200 0.071 0.000 0.776 313 S HN 1.495 nan 8.310 nan 0.000 0.526 314 G N 3.042 111.914 108.800 0.119 0.000 2.679 314 G HA2 0.002 3.963 3.960 0.001 0.000 0.185 314 G HA3 0.002 3.963 3.960 0.001 0.000 0.185 314 G C 1.319 176.277 174.900 0.095 0.000 1.656 314 G CA 0.146 45.308 45.100 0.104 0.000 0.892 314 G HN 0.479 nan 8.290 nan 0.000 0.389 315 R N 0.415 120.972 120.500 0.095 0.000 2.103 315 R HA -0.057 4.284 4.340 0.001 0.000 0.242 315 R C 1.979 178.344 176.300 0.107 0.000 1.142 315 R CA 1.618 57.770 56.100 0.086 0.000 0.960 315 R CB -0.524 29.822 30.300 0.078 0.000 0.858 315 R HN 0.374 nan 8.270 nan 0.000 0.439 316 N N 0.098 118.886 118.700 0.147 0.000 2.461 316 N HA 0.013 4.754 4.740 0.001 0.000 0.188 316 N C 0.637 176.309 175.510 0.270 0.000 1.134 316 N CA 0.595 53.770 53.050 0.209 0.000 0.878 316 N CB 0.773 39.407 38.487 0.245 0.000 0.972 316 N HN 0.516 nan 8.380 nan 0.000 0.456 317 G N 1.200 110.113 108.800 0.189 0.000 2.162 317 G HA2 -0.295 3.665 3.960 0.001 0.000 0.260 317 G HA3 -0.295 3.665 3.960 0.001 0.000 0.260 317 G C -0.010 174.877 174.900 -0.022 0.000 0.976 317 G CA -0.231 44.940 45.100 0.118 0.000 0.655 317 G HN 0.257 nan 8.290 nan 0.000 0.533 318 F N 1.729 121.582 119.950 -0.163 0.000 2.538 318 F HA 0.414 4.942 4.527 0.001 0.000 0.371 318 F C -1.302 174.156 175.800 -0.570 0.000 1.087 318 F CA -1.751 55.909 58.000 -0.566 0.000 1.250 318 F CB 0.629 39.464 39.000 -0.275 0.000 1.110 318 F HN -0.122 nan 8.300 nan 0.000 0.570 319 P HA -0.032 nan 4.420 nan 0.000 0.261 319 P C 0.356 177.542 177.300 -0.189 0.000 1.183 319 P CA 0.277 63.130 63.100 -0.411 0.000 0.761 319 P CB 0.507 31.909 31.700 -0.497 0.000 0.785 320 K N 2.668 123.001 120.400 -0.112 0.000 2.107 320 K HA -0.317 4.003 4.320 0.001 0.000 0.211 320 K C 1.905 178.441 176.600 -0.108 0.000 1.049 320 K CA 2.146 58.397 56.287 -0.060 0.000 0.927 320 K CB -0.112 32.372 32.500 -0.026 0.000 0.714 320 K HN 0.493 nan 8.250 nan 0.000 0.452 321 Q N 0.388 120.114 119.800 -0.124 0.000 2.083 321 Q HA -0.093 4.247 4.340 0.001 0.000 0.198 321 Q C 1.754 177.666 176.000 -0.146 0.000 0.969 321 Q CA 2.148 57.862 55.803 -0.148 0.000 0.838 321 Q CB -0.226 28.447 28.738 -0.109 0.000 0.900 321 Q HN 0.142 nan 8.270 nan 0.000 0.436 322 T N 0.416 114.911 114.554 -0.099 0.000 2.777 322 T HA -0.024 4.327 4.350 0.001 0.000 0.266 322 T C 1.775 176.463 174.700 -0.019 0.000 1.040 322 T CA 1.214 63.300 62.100 -0.024 0.000 1.141 322 T CB -0.557 68.328 68.868 0.028 0.000 0.868 322 T HN 0.490 nan 8.240 nan 0.000 0.444 323 A N 1.549 124.337 122.820 -0.053 0.000 1.877 323 A HA 0.153 4.474 4.320 0.001 0.000 0.216 323 A C 2.647 180.099 177.584 -0.220 0.000 1.186 323 A CA 1.844 53.784 52.037 -0.162 0.000 0.620 323 A CB -1.172 17.732 19.000 -0.160 0.000 0.822 323 A HN 0.493 nan 8.150 nan 0.000 0.443 324 A N -0.602 122.021 122.820 -0.329 0.000 1.865 324 A HA -0.265 4.056 4.320 0.001 0.000 0.217 324 A C 2.110 179.435 177.584 -0.433 0.000 1.191 324 A CA 1.911 53.559 52.037 -0.648 0.000 0.623 324 A CB -0.802 17.608 19.000 -0.982 0.000 0.826 324 A HN 0.639 nan 8.150 nan 0.000 0.444 325 Q N -0.417 119.215 119.800 -0.281 0.000 2.029 325 Q HA -0.230 4.111 4.340 0.001 0.000 0.209 325 Q C 2.139 178.059 176.000 -0.134 0.000 0.999 325 Q CA 2.065 57.763 55.803 -0.174 0.000 0.857 325 Q CB -0.493 28.188 28.738 -0.094 0.000 0.926 325 Q HN 0.697 nan 8.270 nan 0.000 0.415 326 L N -0.072 121.090 121.223 -0.103 0.000 2.017 326 L HA -0.209 4.132 4.340 0.001 0.000 0.208 326 L C 2.375 179.186 176.870 -0.099 0.000 1.073 326 L CA 1.028 55.828 54.840 -0.068 0.000 0.745 326 L CB -0.464 41.572 42.059 -0.039 0.000 0.894 326 L HN 0.256 nan 8.230 nan 0.000 0.432 327 I N -0.817 119.665 120.570 -0.147 0.000 2.127 327 I HA -0.307 3.863 4.170 0.001 0.000 0.241 327 I C 2.405 178.451 176.117 -0.119 0.000 1.075 327 I CA 1.039 62.253 61.300 -0.143 0.000 1.334 327 I CB -0.286 37.643 38.000 -0.118 0.000 1.040 327 I HN 0.174 nan 8.210 nan 0.000 0.405 328 L N 0.920 122.049 121.223 -0.156 0.000 2.042 328 L HA -0.246 4.094 4.340 0.001 0.000 0.210 328 L C 2.475 179.326 176.870 -0.031 0.000 1.076 328 L CA 1.820 56.599 54.840 -0.103 0.000 0.749 328 L CB -1.187 40.757 42.059 -0.192 0.000 0.893 328 L HN 0.239 nan 8.230 nan 0.000 0.432 329 K N -0.531 119.841 120.400 -0.047 0.000 2.009 329 K HA -0.211 4.110 4.320 0.001 0.000 0.210 329 K C 2.053 178.660 176.600 0.013 0.000 1.049 329 K CA 1.757 58.038 56.287 -0.009 0.000 0.929 329 K CB -0.201 32.289 32.500 -0.016 0.000 0.714 329 K HN 0.244 nan 8.250 nan 0.000 0.440 330 A N 0.965 123.779 122.820 -0.010 0.000 1.908 330 A HA -0.162 4.159 4.320 0.001 0.000 0.218 330 A C 2.142 179.730 177.584 0.008 0.000 1.181 330 A CA 1.768 53.803 52.037 -0.003 0.000 0.627 330 A CB -0.634 18.342 19.000 -0.039 0.000 0.818 330 A HN 0.406 nan 8.150 nan 0.000 0.445 331 I N -0.796 119.767 120.570 -0.011 0.000 2.113 331 I HA -0.243 3.928 4.170 0.001 0.000 0.238 331 I C 2.893 179.101 176.117 0.152 0.000 1.070 331 I CA 1.593 62.893 61.300 -0.001 0.000 1.332 331 I CB -0.354 37.702 38.000 0.093 0.000 1.044 331 I HN 0.446 nan 8.210 nan 0.000 0.402 332 S N -0.009 115.808 115.700 0.195 0.000 2.369 332 S HA -0.330 4.141 4.470 0.001 0.000 0.225 332 S C 2.331 177.039 174.600 0.180 0.000 1.043 332 S CA 2.484 60.815 58.200 0.218 0.000 1.074 332 S CB -0.667 62.610 63.200 0.128 0.000 0.962 332 S HN 0.516 nan 8.310 nan 0.000 0.433 333 S N -0.600 115.169 115.700 0.114 0.000 2.365 333 S HA -0.228 4.243 4.470 0.001 0.000 0.225 333 S C 1.704 176.353 174.600 0.081 0.000 1.039 333 S CA 1.857 60.108 58.200 0.085 0.000 1.033 333 S CB -1.081 62.156 63.200 0.063 0.000 0.887 333 S HN 0.752 nan 8.310 nan 0.000 0.447 334 Y N 1.013 121.277 120.300 -0.059 0.000 2.030 334 Y HA -0.185 4.369 4.550 0.007 0.000 0.274 334 Y C 1.901 177.745 175.900 -0.095 0.000 1.153 334 Y CA 2.328 60.344 58.100 -0.141 0.000 1.115 334 Y CB -0.951 37.320 38.460 -0.314 0.000 0.969 334 Y HN 0.335 nan 8.280 nan 0.000 0.488 335 F N -0.728 119.296 119.950 0.123 0.000 2.126 335 F HA -0.258 4.270 4.527 0.001 0.000 0.299 335 F C 2.570 178.338 175.800 -0.054 0.000 1.096 335 F CA 1.548 59.562 58.000 0.023 0.000 1.255 335 F CB -1.388 37.672 39.000 0.100 0.000 0.997 335 F HN -0.049 nan 8.300 nan 0.000 0.479 336 V N -1.015 118.998 119.914 0.166 0.000 2.282 336 V HA -0.352 3.769 4.120 0.001 0.000 0.249 336 V C 2.505 178.597 176.094 -0.003 0.000 1.057 336 V CA 2.378 64.723 62.300 0.074 0.000 1.032 336 V CB -0.775 31.091 31.823 0.072 0.000 0.645 336 V HN 0.323 nan 8.190 nan 0.000 0.447 337 S N -1.112 114.546 115.700 -0.070 0.000 2.387 337 S HA -0.078 4.393 4.470 0.001 0.000 0.226 337 S C 1.090 175.580 174.600 -0.183 0.000 1.026 337 S CA 1.138 59.265 58.200 -0.122 0.000 0.972 337 S CB -0.106 63.005 63.200 -0.147 0.000 0.814 337 S HN 0.692 nan 8.310 nan 0.000 0.477 338 T N 2.550 116.914 114.554 -0.317 0.000 2.875 338 T HA 0.272 4.622 4.350 0.001 0.000 0.307 338 T C 0.679 175.322 174.700 -0.094 0.000 1.013 338 T CA -0.167 61.749 62.100 -0.306 0.000 0.970 338 T CB 0.929 69.408 68.868 -0.649 0.000 0.986 338 T HN 0.080 nan 8.240 nan 0.000 0.536 339 M N 3.021 122.590 119.600 -0.051 0.000 2.064 339 M HA -0.061 4.419 4.480 0.001 0.000 0.260 339 M C 1.913 178.223 176.300 0.017 0.000 1.073 339 M CA 1.580 56.878 55.300 -0.004 0.000 1.124 339 M CB -0.110 32.486 32.600 -0.007 0.000 1.326 339 M HN 0.498 nan 8.290 nan 0.000 0.410 340 S N -0.495 115.211 115.700 0.009 0.000 2.849 340 S HA 0.279 4.750 4.470 0.001 0.000 0.244 340 S C 0.451 175.079 174.600 0.047 0.000 1.297 340 S CA -0.471 57.745 58.200 0.026 0.000 1.241 340 S CB -0.705 62.505 63.200 0.018 0.000 0.958 340 S HN 0.354 nan 8.310 nan 0.000 0.489 341 S N 1.422 117.168 115.700 0.077 0.000 2.593 341 S HA 0.331 4.802 4.470 0.001 0.000 0.269 341 S C 1.234 175.927 174.600 0.156 0.000 1.334 341 S CA 0.022 58.318 58.200 0.159 0.000 1.015 341 S CB 0.651 64.033 63.200 0.304 0.000 0.912 341 S HN 0.739 nan 8.310 nan 0.000 0.541 342 S N 2.204 118.007 115.700 0.171 0.000 2.578 342 S HA 0.304 4.775 4.470 0.001 0.000 0.228 342 S C 0.211 174.890 174.600 0.131 0.000 1.022 342 S CA -0.396 57.876 58.200 0.120 0.000 0.967 342 S CB -0.383 62.869 63.200 0.087 0.000 0.914 342 S HN 0.609 nan 8.310 nan 0.000 0.515 343 I N 3.165 123.870 120.570 0.225 0.000 2.505 343 I HA 0.202 4.373 4.170 0.001 0.000 0.287 343 I C 1.135 177.308 176.117 0.093 0.000 1.104 343 I CA -0.303 61.124 61.300 0.212 0.000 1.387 343 I CB 0.728 38.948 38.000 0.366 0.000 1.404 343 I HN 0.000 nan 8.210 nan 0.000 0.528 344 K N 3.587 123.989 120.400 0.003 0.000 2.334 344 K HA 0.230 4.551 4.320 0.001 0.000 0.195 344 K C 0.259 176.774 176.600 -0.142 0.000 1.045 344 K CA 0.538 56.773 56.287 -0.087 0.000 1.004 344 K CB 0.377 32.846 32.500 -0.053 0.000 0.837 344 K HN 0.527 nan 8.250 nan 0.000 0.510 345 T N 0.564 115.043 114.554 -0.123 0.000 2.912 345 T HA 0.370 4.721 4.350 0.001 0.000 0.299 345 T C -1.436 173.111 174.700 -0.255 0.000 1.052 345 T CA -0.722 61.228 62.100 -0.250 0.000 0.996 345 T CB 2.649 71.301 68.868 -0.361 0.000 1.070 345 T HN -0.083 nan 8.240 nan 0.000 0.465 346 V N 3.462 123.177 119.914 -0.332 0.000 2.524 346 V HA 0.649 4.769 4.120 0.001 0.000 0.297 346 V C -1.973 173.808 176.094 -0.523 0.000 1.035 346 V CA -0.727 61.397 62.300 -0.294 0.000 0.867 346 V CB 0.723 32.495 31.823 -0.084 0.000 1.004 346 V HN 0.848 nan 8.190 nan 0.000 0.426 347 Y N 6.114 126.279 120.300 -0.225 0.000 2.313 347 Y HA 0.653 5.204 4.550 0.002 0.000 0.332 347 Y C -0.178 175.495 175.900 -0.379 0.000 1.071 347 Y CA -0.680 57.297 58.100 -0.205 0.000 1.169 347 Y CB 1.265 39.712 38.460 -0.022 0.000 1.192 347 Y HN 0.624 nan 8.280 nan 0.000 0.487 348 F N 2.597 122.610 119.950 0.105 0.000 2.385 348 F HA 0.483 5.010 4.527 0.000 0.000 0.360 348 F C -0.405 175.297 175.800 -0.164 0.000 1.122 348 F CA -1.110 56.841 58.000 -0.082 0.000 1.090 348 F CB 0.819 39.663 39.000 -0.261 0.000 1.150 348 F HN 0.093 nan 8.300 nan 0.000 0.472 349 V N 5.775 125.651 119.914 -0.064 0.000 2.357 349 V HA 0.557 4.678 4.120 0.001 0.000 0.284 349 V C -0.181 175.634 176.094 -0.465 0.000 1.018 349 V CA -0.694 61.491 62.300 -0.191 0.000 0.841 349 V CB 1.242 32.983 31.823 -0.137 0.000 0.991 349 V HN 0.576 nan 8.190 nan 0.000 0.437 350 L N 3.520 124.443 121.223 -0.500 0.000 2.409 350 L HA 0.592 4.933 4.340 0.001 0.000 0.262 350 L C 0.042 176.602 176.870 -0.518 0.000 0.992 350 L CA -0.448 53.968 54.840 -0.708 0.000 0.817 350 L CB 2.207 44.014 42.059 -0.420 0.000 1.350 350 L HN 0.458 nan 8.230 nan 0.000 0.411 351 F N -1.045 118.897 119.950 -0.013 0.000 2.343 351 F HA 0.097 4.625 4.527 0.001 0.000 0.286 351 F C 0.984 176.783 175.800 -0.001 0.000 1.057 351 F CA -0.457 57.540 58.000 -0.005 0.000 1.365 351 F CB 0.013 39.015 39.000 0.003 0.000 1.114 351 F HN 0.449 nan 8.300 nan 0.000 0.545 352 D N -0.305 120.199 120.400 0.173 0.000 2.198 352 D HA 0.166 4.806 4.640 0.001 0.000 0.247 352 D C 0.708 177.042 176.300 0.055 0.000 1.010 352 D CA -0.285 53.781 54.000 0.111 0.000 0.880 352 D CB 1.874 42.748 40.800 0.123 0.000 1.209 352 D HN -0.085 nan 8.370 nan 0.000 0.451 353 S N 1.266 116.991 115.700 0.042 0.000 2.374 353 S HA -0.249 4.222 4.470 0.001 0.000 0.227 353 S C 1.529 176.145 174.600 0.027 0.000 1.037 353 S CA 1.526 59.741 58.200 0.025 0.000 1.024 353 S CB -0.287 62.925 63.200 0.021 0.000 0.861 353 S HN 0.774 nan 8.310 nan 0.000 0.456 354 E N 0.981 121.201 120.200 0.033 0.000 2.110 354 E HA -0.132 4.219 4.350 0.001 0.000 0.193 354 E C 1.859 178.485 176.600 0.043 0.000 0.988 354 E CA 1.312 57.730 56.400 0.030 0.000 0.804 354 E CB -0.072 29.645 29.700 0.028 0.000 0.745 354 E HN 0.413 nan 8.360 nan 0.000 0.458 355 S N 0.265 116.003 115.700 0.064 0.000 2.387 355 S HA -0.074 4.396 4.470 0.001 0.000 0.226 355 S C 1.899 176.581 174.600 0.138 0.000 1.026 355 S CA 0.804 59.071 58.200 0.113 0.000 0.972 355 S CB -0.127 63.133 63.200 0.101 0.000 0.814 355 S HN 0.266 nan 8.310 nan 0.000 0.477 356 I N 1.691 122.294 120.570 0.054 0.000 2.179 356 I HA -0.130 4.041 4.170 0.001 0.000 0.242 356 I C 2.725 178.872 176.117 0.049 0.000 1.088 356 I CA 1.170 62.491 61.300 0.036 0.000 1.357 356 I CB -0.891 37.105 38.000 -0.007 0.000 1.051 356 I HN 0.360 nan 8.210 nan 0.000 0.409 357 G N 1.149 109.967 108.800 0.029 0.000 2.513 357 G HA2 -0.260 3.701 3.960 0.001 0.000 0.219 357 G HA3 -0.260 3.701 3.960 0.001 0.000 0.219 357 G C 1.689 176.589 174.900 0.000 0.000 1.160 357 G CA 1.083 46.190 45.100 0.011 0.000 0.767 357 G HN 0.343 nan 8.290 nan 0.000 0.571 358 I N -1.013 119.560 120.570 0.005 0.000 2.163 358 I HA -0.115 4.056 4.170 0.001 0.000 0.240 358 I C 2.475 178.506 176.117 -0.144 0.000 1.081 358 I CA 0.903 62.162 61.300 -0.067 0.000 1.353 358 I CB -0.316 37.637 38.000 -0.078 0.000 1.054 358 I HN 0.102 nan 8.210 nan 0.000 0.407 359 Y N 0.225 120.441 120.300 -0.140 0.000 2.193 359 Y HA -0.247 4.304 4.550 0.000 0.000 0.285 359 Y C 2.560 178.360 175.900 -0.168 0.000 1.166 359 Y CA 1.437 59.410 58.100 -0.212 0.000 1.181 359 Y CB -0.707 37.599 38.460 -0.258 0.000 0.976 359 Y HN -0.070 nan 8.280 nan 0.000 0.520 360 V N -0.305 119.622 119.914 0.022 0.000 2.307 360 V HA -0.311 3.810 4.120 0.001 0.000 0.245 360 V C 2.074 178.146 176.094 -0.035 0.000 1.045 360 V CA 1.922 64.219 62.300 -0.004 0.000 1.024 360 V CB -0.485 31.342 31.823 0.005 0.000 0.651 360 V HN 0.437 nan 8.190 nan 0.000 0.449 361 Q N -0.662 119.109 119.800 -0.049 0.000 2.061 361 Q HA -0.218 4.123 4.340 0.001 0.000 0.204 361 Q C 2.331 178.284 176.000 -0.078 0.000 0.984 361 Q CA 1.745 57.514 55.803 -0.056 0.000 0.846 361 Q CB -0.163 28.540 28.738 -0.059 0.000 0.902 361 Q HN 0.585 nan 8.270 nan 0.000 0.421 362 E N 0.202 120.324 120.200 -0.130 0.000 2.107 362 E HA -0.101 4.250 4.350 0.001 0.000 0.191 362 E C 2.003 178.522 176.600 -0.135 0.000 0.982 362 E CA 0.758 57.061 56.400 -0.162 0.000 0.809 362 E CB -0.137 29.396 29.700 -0.278 0.000 0.756 362 E HN 0.431 nan 8.360 nan 0.000 0.459 363 M N 0.403 119.925 119.600 -0.129 0.000 2.080 363 M HA -0.151 4.330 4.480 0.001 0.000 0.260 363 M C 2.272 178.546 176.300 -0.042 0.000 1.068 363 M CA 1.528 56.779 55.300 -0.081 0.000 1.109 363 M CB -0.398 32.175 32.600 -0.044 0.000 1.342 363 M HN 0.026 nan 8.290 nan 0.000 0.405 364 A N 0.088 122.888 122.820 -0.034 0.000 2.178 364 A HA -0.144 4.177 4.320 0.001 0.000 0.218 364 A C 1.765 179.346 177.584 -0.003 0.000 1.157 364 A CA 1.272 53.302 52.037 -0.013 0.000 0.689 364 A CB -0.549 18.445 19.000 -0.010 0.000 0.787 364 A HN 0.502 nan 8.150 nan 0.000 0.465 365 K N -0.452 119.938 120.400 -0.018 0.000 2.444 365 K HA 0.226 4.547 4.320 0.001 0.000 0.193 365 K C -0.611 175.996 176.600 0.013 0.000 1.024 365 K CA 0.102 56.385 56.287 -0.006 0.000 1.077 365 K CB -0.001 32.484 32.500 -0.025 0.000 0.833 365 K HN 0.423 nan 8.250 nan 0.000 0.517 366 L N 1.577 122.811 121.223 0.018 0.000 2.297 366 L HA 0.176 4.517 4.340 0.001 0.000 0.277 366 L C 0.065 176.992 176.870 0.096 0.000 1.040 366 L CA -0.625 54.241 54.840 0.043 0.000 0.867 366 L CB 1.099 43.171 42.059 0.022 0.000 1.244 366 L HN -0.070 nan 8.230 nan 0.000 0.433 367 D N 1.838 122.338 120.400 0.166 0.000 2.097 367 D HA -0.054 4.586 4.640 0.001 0.000 0.197 367 D C 1.557 178.063 176.300 0.343 0.000 0.984 367 D CA 0.939 55.161 54.000 0.371 0.000 0.826 367 D CB 0.062 40.999 40.800 0.229 0.000 0.973 367 D HN 0.616 nan 8.370 nan 0.000 0.460 368 A N 0.000 122.931 122.820 0.185 0.000 2.254 368 A HA 0.000 4.321 4.320 0.001 0.000 0.244 368 A CA 0.000 52.128 52.037 0.151 0.000 0.836 368 A CB 0.000 19.058 19.000 0.096 0.000 0.831 368 A HN 0.000 nan 8.150 nan 0.000 0.486