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 1gvm_1_B DATA FIRST_RESID 186 DATA SEQUENCE GIVHSDGSYP KDKFEKINGT WYYFDSSGYM LADRWRKHTD GNWYWFDNSG DATA SEQUENCE EMATGWKKIA DKWYYFNEEG AMKTGWVKYK DTWYYLDAKE GAMVSNAFIQ DATA SEQUENCE SADGTGWYYL KPDGTLADRP EFTVEPDGLI TVK 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 186 G HA2 0.000 nan 3.960 nan 0.000 0.244 186 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 186 G C 0.000 174.734 174.900 -0.276 0.000 0.946 186 G CA 0.000 44.988 45.100 -0.187 0.000 0.502 187 I N 0.022 120.336 120.570 -0.428 0.000 2.646 187 I HA 0.672 4.844 4.170 0.003 0.000 0.299 187 I C -0.551 175.300 176.117 -0.442 0.000 1.036 187 I CA -1.278 59.786 61.300 -0.393 0.000 1.074 187 I CB 2.438 40.184 38.000 -0.424 0.000 1.258 187 I HN 0.256 nan 8.210 nan 0.000 0.430 188 V N 4.568 124.239 119.914 -0.406 0.000 2.623 188 V HA 0.379 4.500 4.120 0.003 0.000 0.304 188 V C -0.358 175.513 176.094 -0.373 0.000 1.054 188 V CA -0.819 61.262 62.300 -0.365 0.000 0.882 188 V CB 1.777 33.489 31.823 -0.185 0.000 1.002 188 V HN 0.616 nan 8.190 nan 0.000 0.424 189 H N 1.458 120.489 119.070 -0.065 0.000 2.437 189 H HA 0.323 4.881 4.556 0.003 0.000 0.338 189 H C 1.488 176.784 175.328 -0.053 0.000 1.495 189 H CA 0.101 56.110 56.048 -0.066 0.000 1.453 189 H CB 1.072 30.787 29.762 -0.079 0.000 1.707 189 H HN 0.612 nan 8.280 nan 0.000 0.655 190 S N -0.193 115.567 115.700 0.100 0.000 2.382 190 S HA -0.168 4.303 4.470 0.003 0.000 0.228 190 S C 1.115 175.727 174.600 0.021 0.000 1.027 190 S CA 1.705 59.924 58.200 0.033 0.000 0.991 190 S CB -0.432 62.777 63.200 0.015 0.000 0.823 190 S HN 0.685 nan 8.310 nan 0.000 0.469 191 D N -0.732 119.687 120.400 0.031 0.000 2.363 191 D HA 0.232 4.874 4.640 0.003 0.000 0.226 191 D C 1.395 177.697 176.300 0.003 0.000 1.020 191 D CA 0.873 54.876 54.000 0.005 0.000 0.892 191 D CB -0.741 40.052 40.800 -0.011 0.000 0.900 191 D HN 0.498 nan 8.370 nan 0.000 0.531 192 G N -0.071 108.738 108.800 0.014 0.000 2.199 192 G HA2 -0.307 3.655 3.960 0.003 0.000 0.254 192 G HA3 -0.307 3.655 3.960 0.003 0.000 0.254 192 G C 0.513 175.427 174.900 0.023 0.000 0.982 192 G CA 0.437 45.542 45.100 0.009 0.000 0.632 192 G HN 0.865 nan 8.290 nan 0.000 0.529 193 S N 0.044 115.732 115.700 -0.021 0.000 2.614 193 S HA 0.773 5.245 4.470 0.003 0.000 0.265 193 S C -0.032 174.473 174.600 -0.159 0.000 1.303 193 S CA 0.319 58.413 58.200 -0.177 0.000 1.000 193 S CB 1.143 64.246 63.200 -0.162 0.000 0.935 193 S HN 1.554 nan 8.310 nan 0.000 0.551 194 Y N -2.298 117.911 120.300 -0.151 0.000 2.638 194 Y HA 0.789 5.341 4.550 0.003 0.000 0.339 194 Y C -2.981 172.782 175.900 -0.228 0.000 1.084 194 Y CA -3.120 54.785 58.100 -0.324 0.000 1.068 194 Y CB -0.067 38.164 38.460 -0.381 0.000 1.294 194 Y HN 0.471 nan 8.280 nan 0.000 0.480 195 P HA 0.246 nan 4.420 nan 0.000 0.276 195 P C -1.449 175.780 177.300 -0.120 0.000 1.230 195 P CA -0.276 62.714 63.100 -0.183 0.000 0.776 195 P CB 1.307 32.824 31.700 -0.305 0.000 0.888 196 K N 1.590 121.941 120.400 -0.083 0.000 2.427 196 K HA 0.220 4.541 4.320 0.003 0.000 0.252 196 K C -0.582 175.979 176.600 -0.064 0.000 0.931 196 K CA -0.730 55.541 56.287 -0.026 0.000 0.793 196 K CB 1.380 33.867 32.500 -0.022 0.000 1.211 196 K HN 0.340 nan 8.250 nan 0.000 0.426 197 D N 1.944 122.289 120.400 -0.092 0.000 2.708 197 D HA -0.199 4.442 4.640 0.003 0.000 0.236 197 D C -1.194 174.980 176.300 -0.210 0.000 1.146 197 D CA 1.588 55.531 54.000 -0.095 0.000 0.662 197 D CB -0.566 40.268 40.800 0.057 0.000 1.059 197 D HN 0.620 nan 8.370 nan 0.000 0.428 198 K N -1.479 118.547 120.400 -0.623 0.000 2.579 198 K HA 0.505 4.827 4.320 0.003 0.000 0.284 198 K C -0.754 175.534 176.600 -0.520 0.000 0.990 198 K CA -1.051 55.012 56.287 -0.374 0.000 0.880 198 K CB 0.591 33.076 32.500 -0.026 0.000 1.488 198 K HN -0.078 nan 8.250 nan 0.000 0.425 199 F N 0.943 120.863 119.950 -0.049 0.000 2.418 199 F HA 0.324 4.851 4.527 0.001 0.000 0.341 199 F C 0.186 176.200 175.800 0.356 0.000 1.120 199 F CA 0.658 58.762 58.000 0.173 0.000 1.232 199 F CB 1.369 40.447 39.000 0.129 0.000 1.175 199 F HN 0.626 nan 8.300 nan 0.000 0.569 200 E N 2.194 122.838 120.200 0.740 0.000 2.335 200 E HA 0.216 4.567 4.350 0.003 0.000 0.280 200 E C -1.447 175.320 176.600 0.279 0.000 0.918 200 E CA -0.877 55.823 56.400 0.499 0.000 0.765 200 E CB 1.537 31.516 29.700 0.466 0.000 1.218 200 E HN 0.396 nan 8.360 nan 0.000 0.425 201 K N 5.271 125.495 120.400 -0.295 0.000 2.347 201 K HA 0.357 4.679 4.320 0.003 0.000 0.262 201 K C -0.772 175.673 176.600 -0.257 0.000 1.052 201 K CA -0.553 55.288 56.287 -0.743 0.000 0.946 201 K CB 0.388 31.902 32.500 -1.642 0.000 1.220 201 K HN 0.404 nan 8.250 nan 0.000 0.450 202 I N 4.018 124.598 120.570 0.016 0.000 2.304 202 I HA 0.107 4.278 4.170 0.003 0.000 0.291 202 I C 0.062 176.207 176.117 0.046 0.000 1.018 202 I CA -0.252 61.097 61.300 0.081 0.000 1.260 202 I CB 0.211 38.328 38.000 0.195 0.000 1.390 202 I HN 0.854 nan 8.210 nan 0.000 0.475 203 N N 4.835 123.522 118.700 -0.021 0.000 2.725 203 N HA -0.213 4.529 4.740 0.003 0.000 0.251 203 N C 1.016 176.493 175.510 -0.055 0.000 1.031 203 N CA 0.459 53.495 53.050 -0.024 0.000 0.720 203 N CB -0.764 37.730 38.487 0.013 0.000 0.930 203 N HN 1.132 nan 8.380 nan 0.000 0.543 204 G N -1.423 107.300 108.800 -0.128 0.000 2.155 204 G HA2 -0.331 3.630 3.960 0.003 0.000 0.257 204 G HA3 -0.331 3.630 3.960 0.003 0.000 0.257 204 G C 0.053 174.827 174.900 -0.211 0.000 0.983 204 G CA 0.847 45.851 45.100 -0.161 0.000 0.676 204 G HN 0.455 nan 8.290 nan 0.000 0.528 205 T N -0.323 114.074 114.554 -0.262 0.000 2.861 205 T HA 0.513 4.864 4.350 0.003 0.000 0.287 205 T C -0.338 174.047 174.700 -0.525 0.000 1.003 205 T CA -0.473 61.424 62.100 -0.339 0.000 0.977 205 T CB 1.265 69.947 68.868 -0.310 0.000 0.996 205 T HN 0.318 nan 8.240 nan 0.000 0.448 206 W N 2.255 123.390 121.300 -0.275 0.000 2.251 206 W HA 0.599 5.260 4.660 0.003 0.000 0.329 206 W C -0.436 175.877 176.519 -0.344 0.000 1.234 206 W CA -0.121 57.156 57.345 -0.114 0.000 1.228 206 W CB 0.616 30.113 29.460 0.061 0.000 1.135 206 W HN 0.626 nan 8.180 nan 0.000 0.576 207 Y N 0.276 120.821 120.300 0.409 0.000 2.670 207 Y HA 0.396 4.947 4.550 0.002 0.000 0.334 207 Y C -1.378 174.367 175.900 -0.259 0.000 1.185 207 Y CA -1.590 56.489 58.100 -0.034 0.000 1.053 207 Y CB 1.550 39.794 38.460 -0.359 0.000 1.298 207 Y HN 0.276 nan 8.280 nan 0.000 0.459 208 Y N 1.036 120.821 120.300 -0.858 0.000 2.406 208 Y HA 0.669 5.222 4.550 0.005 0.000 0.340 208 Y C -1.958 173.336 175.900 -1.010 0.000 0.975 208 Y CA -1.694 55.777 58.100 -1.050 0.000 1.056 208 Y CB 1.089 38.594 38.460 -1.593 0.000 1.210 208 Y HN 0.436 nan 8.280 nan 0.000 0.448 209 F N 4.367 123.831 119.950 -0.810 0.000 2.458 209 F HA 0.328 4.858 4.527 0.005 0.000 0.336 209 F C 0.173 175.715 175.800 -0.430 0.000 1.114 209 F CA -1.018 56.712 58.000 -0.449 0.000 0.987 209 F CB 0.976 39.787 39.000 -0.314 0.000 1.130 209 F HN 0.544 nan 8.300 nan 0.000 0.458 210 D N -0.063 120.336 120.400 -0.001 0.000 2.380 210 D HA 0.073 4.715 4.640 0.003 0.000 0.254 210 D C 0.702 177.054 176.300 0.086 0.000 1.288 210 D CA -0.477 53.575 54.000 0.086 0.000 1.008 210 D CB 0.219 41.085 40.800 0.109 0.000 1.099 210 D HN 0.327 nan 8.370 nan 0.000 0.537 211 S N -1.312 114.449 115.700 0.101 0.000 2.660 211 S HA -0.005 4.466 4.470 0.003 0.000 0.228 211 S C 0.841 175.509 174.600 0.114 0.000 0.966 211 S CA 0.076 58.328 58.200 0.085 0.000 0.940 211 S CB -0.377 62.868 63.200 0.075 0.000 0.773 211 S HN 0.402 nan 8.310 nan 0.000 0.535 212 S N -0.309 115.490 115.700 0.165 0.000 2.603 212 S HA 0.414 4.886 4.470 0.003 0.000 0.232 212 S C 1.394 176.100 174.600 0.176 0.000 1.016 212 S CA 0.252 58.585 58.200 0.222 0.000 0.976 212 S CB 0.937 64.321 63.200 0.308 0.000 0.921 212 S HN 0.633 nan 8.310 nan 0.000 0.516 213 G N 0.910 109.807 108.800 0.161 0.000 2.176 213 G HA2 -0.264 3.697 3.960 0.003 0.000 0.253 213 G HA3 -0.264 3.697 3.960 0.003 0.000 0.253 213 G C -0.198 174.630 174.900 -0.120 0.000 0.979 213 G CA -0.139 44.978 45.100 0.028 0.000 0.641 213 G HN 0.501 nan 8.290 nan 0.000 0.530 214 Y N 0.975 121.301 120.300 0.043 0.000 2.334 214 Y HA 0.655 5.208 4.550 0.003 0.000 0.328 214 Y C 1.201 177.061 175.900 -0.068 0.000 1.130 214 Y CA -0.826 57.276 58.100 0.003 0.000 1.163 214 Y CB 0.931 39.353 38.460 -0.064 0.000 1.207 214 Y HN 0.329 nan 8.280 nan 0.000 0.471 215 M N 2.621 122.182 119.600 -0.064 0.000 2.211 215 M HA 0.429 4.911 4.480 0.003 0.000 0.356 215 M C -1.048 175.049 176.300 -0.339 0.000 1.216 215 M CA -0.226 54.774 55.300 -0.500 0.000 1.134 215 M CB 0.422 32.555 32.600 -0.778 0.000 1.564 215 M HN 0.434 nan 8.290 nan 0.000 0.463 216 L N 3.293 124.240 121.223 -0.461 0.000 2.485 216 L HA 0.491 4.833 4.340 0.003 0.000 0.275 216 L C 0.188 176.861 176.870 -0.329 0.000 1.207 216 L CA -0.193 54.416 54.840 -0.385 0.000 0.855 216 L CB 0.467 42.189 42.059 -0.561 0.000 1.114 216 L HN 0.974 nan 8.230 nan 0.000 0.485 217 A N 2.189 124.873 122.820 -0.225 0.000 2.408 217 A HA 0.414 4.735 4.320 0.003 0.000 0.295 217 A C -0.316 177.120 177.584 -0.246 0.000 1.040 217 A CA -0.478 51.425 52.037 -0.223 0.000 0.707 217 A CB 1.006 19.912 19.000 -0.157 0.000 1.235 217 A HN 0.870 nan 8.150 nan 0.000 0.418 218 D N 0.587 120.723 120.400 -0.439 0.000 2.723 218 D HA -0.125 4.517 4.640 0.003 0.000 0.236 218 D C -0.177 176.000 176.300 -0.205 0.000 1.138 218 D CA 1.463 55.254 54.000 -0.348 0.000 0.676 218 D CB -0.472 40.299 40.800 -0.049 0.000 1.069 218 D HN 0.712 nan 8.370 nan 0.000 0.430 219 R N -0.852 119.385 120.500 -0.438 0.000 2.626 219 R HA 0.405 4.747 4.340 0.003 0.000 0.274 219 R C -0.438 175.869 176.300 0.012 0.000 1.031 219 R CA -0.689 55.375 56.100 -0.060 0.000 0.898 219 R CB 1.210 31.527 30.300 0.029 0.000 1.222 219 R HN -0.101 nan 8.270 nan 0.000 0.455 220 W N 1.525 123.045 121.300 0.366 0.000 2.166 220 W HA 0.442 5.097 4.660 -0.009 0.000 0.364 220 W C 0.347 177.100 176.519 0.390 0.000 1.344 220 W CA 0.169 57.809 57.345 0.491 0.000 1.471 220 W CB 0.641 30.456 29.460 0.590 0.000 1.220 220 W HN 0.475 nan 8.180 nan 0.000 0.666 221 R N 0.720 121.623 120.500 0.672 0.000 2.868 221 R HA 0.178 4.519 4.340 0.003 0.000 0.262 221 R C -1.810 174.439 176.300 -0.084 0.000 1.163 221 R CA -0.803 55.407 56.100 0.182 0.000 1.105 221 R CB 0.403 30.718 30.300 0.026 0.000 1.270 221 R HN 0.402 nan 8.270 nan 0.000 0.437 222 K N 3.795 123.766 120.400 -0.714 0.000 2.183 222 K HA 0.141 4.463 4.320 0.003 0.000 0.272 222 K C -0.476 175.959 176.600 -0.274 0.000 1.113 222 K CA -0.616 55.101 56.287 -0.950 0.000 0.949 222 K CB 0.039 31.605 32.500 -1.556 0.000 1.365 222 K HN 0.720 nan 8.250 nan 0.000 0.420 223 H N 1.737 120.754 119.070 -0.087 0.000 2.964 223 H HA -0.094 4.463 4.556 0.002 0.000 0.368 223 H C 1.330 176.647 175.328 -0.018 0.000 1.212 223 H CA 1.365 57.401 56.048 -0.021 0.000 1.421 223 H CB 1.166 31.001 29.762 0.122 0.000 1.385 223 H HN 0.671 nan 8.280 nan 0.000 0.614 224 T N 0.352 114.597 114.554 -0.515 0.000 2.822 224 T HA -0.211 4.141 4.350 0.003 0.000 0.270 224 T C 1.241 175.762 174.700 -0.299 0.000 1.064 224 T CA 1.742 63.605 62.100 -0.396 0.000 1.131 224 T CB -0.420 68.195 68.868 -0.422 0.000 0.858 224 T HN 0.773 nan 8.240 nan 0.000 0.483 225 D N -0.348 119.852 120.400 -0.335 0.000 2.363 225 D HA 0.161 4.803 4.640 0.003 0.000 0.226 225 D C 1.560 177.856 176.300 -0.006 0.000 1.020 225 D CA 0.929 54.877 54.000 -0.087 0.000 0.892 225 D CB -1.040 39.783 40.800 0.038 0.000 0.900 225 D HN 0.572 nan 8.370 nan 0.000 0.531 226 G N -0.119 108.665 108.800 -0.028 0.000 2.184 226 G HA2 -0.321 3.641 3.960 0.003 0.000 0.264 226 G HA3 -0.321 3.641 3.960 0.003 0.000 0.264 226 G C -0.065 174.835 174.900 0.000 0.000 0.975 226 G CA 0.174 45.258 45.100 -0.028 0.000 0.642 226 G HN 0.545 nan 8.290 nan 0.000 0.536 227 N N -0.891 117.859 118.700 0.083 0.000 2.492 227 N HA 0.539 5.281 4.740 0.003 0.000 0.289 227 N C -0.525 175.020 175.510 0.059 0.000 1.133 227 N CA -0.666 52.425 53.050 0.068 0.000 0.961 227 N CB 0.732 39.226 38.487 0.011 0.000 1.186 227 N HN 0.261 nan 8.380 nan 0.000 0.493 228 W N 1.480 122.801 121.300 0.035 0.000 2.365 228 W HA 0.343 5.018 4.660 0.024 0.000 0.316 228 W C -0.577 175.986 176.519 0.073 0.000 1.164 228 W CA -0.052 57.407 57.345 0.191 0.000 1.204 228 W CB 0.484 30.070 29.460 0.209 0.000 1.213 228 W HN 0.409 nan 8.180 nan 0.000 0.539 229 Y N 1.060 121.645 120.300 0.476 0.000 2.602 229 Y HA 0.519 5.071 4.550 0.003 0.000 0.342 229 Y C -0.831 174.960 175.900 -0.182 0.000 1.029 229 Y CA -1.492 56.620 58.100 0.021 0.000 1.080 229 Y CB 1.666 40.042 38.460 -0.140 0.000 1.284 229 Y HN 0.417 nan 8.280 nan 0.000 0.485 230 W N 2.105 122.784 121.300 -1.035 0.000 3.127 230 W HA 0.713 5.388 4.660 0.025 0.000 0.330 230 W C -2.485 173.210 176.519 -1.372 0.000 1.187 230 W CA -1.442 55.161 57.345 -1.237 0.000 1.198 230 W CB 1.323 29.822 29.460 -1.601 0.000 1.408 230 W HN 0.261 nan 8.180 nan 0.000 0.529 231 F N 4.538 123.699 119.950 -1.316 0.000 2.529 231 F HA 0.296 4.825 4.527 0.004 0.000 0.320 231 F C 0.544 175.363 175.800 -1.635 0.000 1.118 231 F CA -0.874 56.495 58.000 -1.053 0.000 0.915 231 F CB 1.256 39.892 39.000 -0.605 0.000 1.161 231 F HN 0.303 nan 8.300 nan 0.000 0.445 232 D N 0.312 120.131 120.400 -0.968 0.000 2.425 232 D HA 0.105 4.746 4.640 0.003 0.000 0.274 232 D C 0.828 176.917 176.300 -0.351 0.000 1.242 232 D CA -0.328 53.213 54.000 -0.766 0.000 1.060 232 D CB 0.309 40.974 40.800 -0.225 0.000 1.112 232 D HN 0.285 nan 8.370 nan 0.000 0.561 233 N N -0.659 117.947 118.700 -0.157 0.000 2.091 233 N HA -0.189 4.553 4.740 0.003 0.000 0.193 233 N C 1.493 176.962 175.510 -0.069 0.000 1.021 233 N CA 1.959 54.958 53.050 -0.084 0.000 0.862 233 N CB -0.501 37.972 38.487 -0.023 0.000 1.018 233 N HN 0.609 nan 8.380 nan 0.000 0.429 234 S N -0.958 114.718 115.700 -0.039 0.000 2.650 234 S HA 0.257 4.729 4.470 0.003 0.000 0.219 234 S C 1.356 175.992 174.600 0.060 0.000 0.960 234 S CA 0.527 58.735 58.200 0.014 0.000 0.925 234 S CB 0.041 63.273 63.200 0.055 0.000 0.775 234 S HN 0.471 nan 8.310 nan 0.000 0.525 235 G N 1.097 109.884 108.800 -0.023 0.000 2.189 235 G HA2 -0.345 3.616 3.960 0.003 0.000 0.267 235 G HA3 -0.345 3.616 3.960 0.003 0.000 0.267 235 G C -0.143 174.853 174.900 0.160 0.000 0.975 235 G CA 0.423 45.528 45.100 0.007 0.000 0.644 235 G HN 0.776 nan 8.290 nan 0.000 0.537 236 E N 0.219 120.454 120.200 0.059 0.000 2.360 236 E HA 0.398 4.750 4.350 0.003 0.000 0.269 236 E C 1.056 177.635 176.600 -0.034 0.000 1.022 236 E CA -0.697 55.648 56.400 -0.092 0.000 0.887 236 E CB 0.230 29.857 29.700 -0.121 0.000 0.990 236 E HN 0.415 nan 8.360 nan 0.000 0.426 237 M N 4.221 123.848 119.600 0.045 0.000 2.269 237 M HA 0.144 4.626 4.480 0.003 0.000 0.350 237 M C -0.392 175.764 176.300 -0.241 0.000 1.429 237 M CA -0.122 55.123 55.300 -0.092 0.000 1.063 237 M CB 0.403 33.116 32.600 0.189 0.000 1.841 237 M HN 0.613 nan 8.290 nan 0.000 0.455 238 A N 4.525 127.055 122.820 -0.483 0.000 2.498 238 A HA 0.381 4.703 4.320 0.003 0.000 0.239 238 A C -0.095 177.252 177.584 -0.396 0.000 1.068 238 A CA 0.136 51.904 52.037 -0.448 0.000 0.766 238 A CB 0.194 18.772 19.000 -0.703 0.000 1.003 238 A HN 0.850 nan 8.150 nan 0.000 0.497 239 T N 0.954 115.427 114.554 -0.136 0.000 2.991 239 T HA 0.631 4.983 4.350 0.003 0.000 0.303 239 T C 0.405 175.096 174.700 -0.015 0.000 1.015 239 T CA 0.804 62.869 62.100 -0.058 0.000 1.007 239 T CB 1.117 69.974 68.868 -0.018 0.000 1.034 239 T HN 2.425 nan 8.240 nan 0.000 0.446 240 G N 2.818 111.512 108.800 -0.177 0.000 2.542 240 G HA2 -0.188 3.773 3.960 0.003 0.000 0.235 240 G HA3 -0.188 3.773 3.960 0.003 0.000 0.235 240 G C -0.966 173.774 174.900 -0.266 0.000 1.286 240 G CA -0.381 44.580 45.100 -0.233 0.000 0.904 240 G HN 0.714 nan 8.290 nan 0.000 0.577 241 W N 1.523 122.868 121.300 0.075 0.000 2.272 241 W HA 0.689 5.342 4.660 -0.011 0.000 0.318 241 W C 0.566 177.244 176.519 0.264 0.000 1.255 241 W CA -0.064 57.384 57.345 0.172 0.000 1.200 241 W CB 1.082 30.569 29.460 0.044 0.000 1.170 241 W HN 0.296 nan 8.180 nan 0.000 0.549 242 K N 2.854 123.500 120.400 0.409 0.000 2.535 242 K HA 0.191 4.512 4.320 0.003 0.000 0.250 242 K C -1.077 175.321 176.600 -0.338 0.000 0.948 242 K CA -1.214 55.108 56.287 0.057 0.000 0.796 242 K CB 2.225 34.744 32.500 0.032 0.000 1.216 242 K HN 0.405 nan 8.250 nan 0.000 0.432 243 K N 4.085 123.954 120.400 -0.886 0.000 2.273 243 K HA 0.326 4.648 4.320 0.003 0.000 0.287 243 K C -0.600 175.626 176.600 -0.624 0.000 1.089 243 K CA -0.184 55.378 56.287 -1.208 0.000 0.909 243 K CB 0.179 31.849 32.500 -1.383 0.000 1.123 243 K HN 0.511 nan 8.250 nan 0.000 0.473 244 I N 3.728 124.044 120.570 -0.424 0.000 2.382 244 I HA 0.218 4.390 4.170 0.003 0.000 0.285 244 I C -0.031 176.022 176.117 -0.108 0.000 1.007 244 I CA -0.505 60.553 61.300 -0.403 0.000 1.142 244 I CB 1.693 39.253 38.000 -0.733 0.000 1.289 244 I HN 0.827 nan 8.210 nan 0.000 0.453 245 A N 4.809 127.575 122.820 -0.090 0.000 2.578 245 A HA -0.237 4.085 4.320 0.003 0.000 0.298 245 A C 0.797 178.365 177.584 -0.027 0.000 1.472 245 A CA 0.978 53.007 52.037 -0.013 0.000 0.734 245 A CB -1.678 17.352 19.000 0.050 0.000 1.091 245 A HN 1.074 nan 8.150 nan 0.000 0.426 246 D N -1.977 118.372 120.400 -0.085 0.000 2.811 246 D HA -0.194 4.448 4.640 0.003 0.000 0.231 246 D C 0.125 176.379 176.300 -0.076 0.000 1.157 246 D CA 2.507 56.458 54.000 -0.081 0.000 0.716 246 D CB -0.807 39.978 40.800 -0.023 0.000 1.077 246 D HN 1.030 nan 8.370 nan 0.000 0.428 247 K N -0.917 119.405 120.400 -0.131 0.000 2.512 247 K HA 0.585 4.907 4.320 0.003 0.000 0.263 247 K C -1.118 175.332 176.600 -0.250 0.000 0.966 247 K CA -0.834 55.384 56.287 -0.115 0.000 0.851 247 K CB 1.222 33.667 32.500 -0.090 0.000 1.395 247 K HN -0.027 nan 8.250 nan 0.000 0.440 248 W N 1.274 122.419 121.300 -0.258 0.000 2.529 248 W HA 0.440 5.093 4.660 -0.010 0.000 0.321 248 W C -0.767 175.512 176.519 -0.400 0.000 1.047 248 W CA -0.197 57.071 57.345 -0.127 0.000 1.216 248 W CB 0.886 30.369 29.460 0.039 0.000 1.357 248 W HN 0.394 nan 8.180 nan 0.000 0.489 249 Y N 1.412 121.779 120.300 0.111 0.000 2.602 249 Y HA 0.470 5.016 4.550 -0.007 0.000 0.342 249 Y C -0.909 174.568 175.900 -0.705 0.000 1.029 249 Y CA -1.783 56.143 58.100 -0.291 0.000 1.080 249 Y CB 1.498 39.741 38.460 -0.361 0.000 1.284 249 Y HN 0.330 nan 8.280 nan 0.000 0.485 250 Y N 1.524 121.178 120.300 -1.076 0.000 2.409 250 Y HA 0.695 5.244 4.550 -0.002 0.000 0.343 250 Y C -2.066 173.206 175.900 -1.047 0.000 0.973 250 Y CA -1.936 55.336 58.100 -1.381 0.000 1.064 250 Y CB 0.897 38.384 38.460 -1.621 0.000 1.207 250 Y HN 0.451 nan 8.280 nan 0.000 0.452 251 F N 4.977 124.092 119.950 -1.393 0.000 2.507 251 F HA 0.342 4.870 4.527 0.001 0.000 0.325 251 F C -0.050 175.196 175.800 -0.924 0.000 1.116 251 F CA -1.156 56.331 58.000 -0.854 0.000 0.930 251 F CB 1.205 39.916 39.000 -0.482 0.000 1.146 251 F HN 0.630 nan 8.300 nan 0.000 0.447 252 N N 1.221 119.746 118.700 -0.291 0.000 2.288 252 N HA -0.003 4.739 4.740 0.003 0.000 0.237 252 N C 0.625 176.092 175.510 -0.072 0.000 1.311 252 N CA -0.165 52.825 53.050 -0.100 0.000 0.909 252 N CB 0.474 38.972 38.487 0.017 0.000 1.167 252 N HN 0.504 nan 8.380 nan 0.000 0.476 253 E N -0.624 119.578 120.200 0.004 0.000 2.331 253 E HA -0.140 4.211 4.350 0.003 0.000 0.199 253 E C 0.045 176.643 176.600 -0.002 0.000 1.008 253 E CA 0.935 57.346 56.400 0.018 0.000 0.843 253 E CB -0.066 29.667 29.700 0.055 0.000 0.761 253 E HN 0.606 nan 8.360 nan 0.000 0.507 254 E N -0.866 119.313 120.200 -0.035 0.000 2.501 254 E HA 0.185 4.537 4.350 0.003 0.000 0.200 254 E C 1.060 177.586 176.600 -0.124 0.000 1.016 254 E CA 0.288 56.633 56.400 -0.093 0.000 0.921 254 E CB 0.965 30.608 29.700 -0.095 0.000 1.034 254 E HN 0.301 nan 8.360 nan 0.000 0.468 255 G N 1.049 109.793 108.800 -0.094 0.000 2.254 255 G HA2 -0.271 3.691 3.960 0.003 0.000 0.225 255 G HA3 -0.271 3.691 3.960 0.003 0.000 0.225 255 G C 0.611 175.300 174.900 -0.351 0.000 1.003 255 G CA -0.061 44.973 45.100 -0.110 0.000 0.622 255 G HN 0.484 nan 8.290 nan 0.000 0.507 256 A N 1.263 123.880 122.820 -0.338 0.000 2.401 256 A HA 0.710 5.031 4.320 0.003 0.000 0.259 256 A C 0.612 178.179 177.584 -0.029 0.000 1.103 256 A CA 0.590 52.405 52.037 -0.371 0.000 0.789 256 A CB 0.390 19.250 19.000 -0.233 0.000 1.035 256 A HN 1.174 nan 8.150 nan 0.000 0.491 257 M N 2.797 122.446 119.600 0.082 0.000 2.219 257 M HA 0.201 4.683 4.480 0.003 0.000 0.353 257 M C -0.406 175.840 176.300 -0.090 0.000 1.304 257 M CA 0.228 55.481 55.300 -0.080 0.000 1.115 257 M CB 0.337 32.978 32.600 0.068 0.000 1.664 257 M HN 0.522 nan 8.290 nan 0.000 0.459 258 K N 2.764 123.078 120.400 -0.144 0.000 2.185 258 K HA 0.653 4.975 4.320 0.003 0.000 0.240 258 K C -0.255 176.288 176.600 -0.095 0.000 0.983 258 K CA -0.398 55.868 56.287 -0.035 0.000 0.873 258 K CB 1.963 34.527 32.500 0.106 0.000 1.118 258 K HN 0.859 nan 8.250 nan 0.000 0.441 259 T N -3.366 111.136 114.554 -0.087 0.000 2.838 259 T HA 0.753 5.105 4.350 0.003 0.000 0.292 259 T C 0.393 174.974 174.700 -0.198 0.000 1.113 259 T CA 0.064 62.053 62.100 -0.185 0.000 1.008 259 T CB 1.781 70.557 68.868 -0.155 0.000 1.259 259 T HN 0.803 nan 8.240 nan 0.000 0.520 260 G N -0.127 108.408 108.800 -0.441 0.000 2.681 260 G HA2 -0.106 3.856 3.960 0.003 0.000 0.220 260 G HA3 -0.106 3.856 3.960 0.003 0.000 0.220 260 G C -0.949 173.776 174.900 -0.291 0.000 1.353 260 G CA -0.347 44.558 45.100 -0.325 0.000 0.872 260 G HN 0.975 nan 8.290 nan 0.000 0.557 261 W N 0.031 121.420 121.300 0.147 0.000 2.218 261 W HA 0.495 5.164 4.660 0.015 0.000 0.326 261 W C 0.763 177.521 176.519 0.400 0.000 1.276 261 W CA 0.448 57.963 57.345 0.283 0.000 1.210 261 W CB 1.177 30.660 29.460 0.038 0.000 1.143 261 W HN 0.971 nan 8.180 nan 0.000 0.563 262 V N 0.541 120.859 119.914 0.672 0.000 2.777 262 V HA 0.530 4.651 4.120 0.003 0.000 0.306 262 V C -0.804 175.428 176.094 0.228 0.000 1.112 262 V CA -1.845 60.635 62.300 0.300 0.000 0.917 262 V CB 1.481 33.229 31.823 -0.125 0.000 1.018 262 V HN 0.533 nan 8.190 nan 0.000 0.426 263 K N 2.959 123.199 120.400 -0.267 0.000 2.130 263 K HA 0.651 4.973 4.320 0.003 0.000 0.268 263 K C -1.891 174.674 176.600 -0.059 0.000 0.983 263 K CA -0.793 55.189 56.287 -0.508 0.000 0.893 263 K CB 1.478 33.278 32.500 -1.167 0.000 1.066 263 K HN 0.922 nan 8.250 nan 0.000 0.450 264 Y N 3.444 123.693 120.300 -0.085 0.000 2.307 264 Y HA 0.192 4.747 4.550 0.008 0.000 0.323 264 Y C -1.260 174.604 175.900 -0.061 0.000 1.100 264 Y CA -0.592 57.482 58.100 -0.042 0.000 1.140 264 Y CB 0.901 39.280 38.460 -0.134 0.000 1.159 264 Y HN 0.780 nan 8.280 nan 0.000 0.436 265 K N 5.018 125.065 120.400 -0.588 0.000 3.239 265 K HA -0.203 4.119 4.320 0.003 0.000 0.270 265 K C -0.268 176.174 176.600 -0.263 0.000 1.083 265 K CA 1.029 57.045 56.287 -0.452 0.000 0.782 265 K CB -1.311 30.914 32.500 -0.459 0.000 1.290 265 K HN 1.022 nan 8.250 nan 0.000 0.474 266 D N -1.868 118.374 120.400 -0.263 0.000 2.782 266 D HA -0.242 4.400 4.640 0.003 0.000 0.230 266 D C -0.109 176.025 176.300 -0.276 0.000 1.165 266 D CA 1.897 55.736 54.000 -0.267 0.000 0.664 266 D CB -1.229 39.462 40.800 -0.181 0.000 1.056 266 D HN 0.551 nan 8.370 nan 0.000 0.423 267 T N -4.087 110.301 114.554 -0.276 0.000 2.893 267 T HA 0.553 4.905 4.350 0.003 0.000 0.293 267 T C -0.539 173.977 174.700 -0.308 0.000 1.027 267 T CA -1.127 60.826 62.100 -0.246 0.000 0.988 267 T CB 1.002 69.755 68.868 -0.191 0.000 1.043 267 T HN 0.263 nan 8.240 nan 0.000 0.461 268 W N 1.992 123.191 121.300 -0.168 0.000 2.237 268 W HA 0.618 5.277 4.660 -0.002 0.000 0.335 268 W C -0.607 175.707 176.519 -0.341 0.000 1.230 268 W CA -0.334 56.986 57.345 -0.041 0.000 1.253 268 W CB 0.657 30.208 29.460 0.152 0.000 1.129 268 W HN 0.630 nan 8.180 nan 0.000 0.590 269 Y N 0.665 121.253 120.300 0.479 0.000 2.553 269 Y HA 0.319 4.869 4.550 -0.000 0.000 0.347 269 Y C -1.148 174.737 175.900 -0.025 0.000 1.019 269 Y CA -1.529 56.661 58.100 0.149 0.000 1.032 269 Y CB 1.508 39.980 38.460 0.020 0.000 1.284 269 Y HN 0.260 nan 8.280 nan 0.000 0.466 270 Y N 3.038 123.159 120.300 -0.299 0.000 2.328 270 Y HA 0.668 5.217 4.550 -0.001 0.000 0.336 270 Y C -1.464 174.265 175.900 -0.285 0.000 0.960 270 Y CA -1.281 56.417 58.100 -0.669 0.000 1.134 270 Y CB 0.869 38.695 38.460 -1.057 0.000 1.166 270 Y HN 0.521 nan 8.280 nan 0.000 0.464 271 L N 5.459 126.138 121.223 -0.906 0.000 2.282 271 L HA 0.280 4.622 4.340 0.003 0.000 0.288 271 L C -0.298 176.114 176.870 -0.764 0.000 1.033 271 L CA -0.930 53.556 54.840 -0.591 0.000 0.807 271 L CB 1.178 43.010 42.059 -0.379 0.000 1.209 271 L HN 0.618 nan 8.230 nan 0.000 0.423 272 D N 2.487 122.639 120.400 -0.412 0.000 2.554 272 D HA 0.020 4.662 4.640 0.003 0.000 0.251 272 D C 1.167 177.336 176.300 -0.218 0.000 1.213 272 D CA 0.461 54.323 54.000 -0.230 0.000 0.900 272 D CB 1.219 41.942 40.800 -0.128 0.000 1.135 272 D HN 0.641 nan 8.370 nan 0.000 0.522 273 A N 4.509 127.234 122.820 -0.159 0.000 2.139 273 A HA -0.219 4.102 4.320 0.003 0.000 0.221 273 A C 1.958 179.510 177.584 -0.052 0.000 1.159 273 A CA 1.436 53.421 52.037 -0.087 0.000 0.662 273 A CB -0.250 18.763 19.000 0.021 0.000 0.796 273 A HN 0.641 nan 8.150 nan 0.000 0.463 274 K N -1.274 119.094 120.400 -0.053 0.000 2.159 274 K HA 0.019 4.340 4.320 0.003 0.000 0.210 274 K C 2.034 178.566 176.600 -0.112 0.000 1.026 274 K CA 0.592 56.848 56.287 -0.051 0.000 0.959 274 K CB -0.145 32.338 32.500 -0.027 0.000 0.890 274 K HN 0.253 nan 8.250 nan 0.000 0.459 275 E N -0.264 119.855 120.200 -0.136 0.000 2.158 275 E HA -0.062 4.289 4.350 0.003 0.000 0.191 275 E C 0.832 177.303 176.600 -0.215 0.000 0.982 275 E CA 1.244 57.523 56.400 -0.202 0.000 0.823 275 E CB 0.536 30.141 29.700 -0.157 0.000 0.766 275 E HN 0.685 nan 8.360 nan 0.000 0.468 276 G N 0.178 108.869 108.800 -0.181 0.000 2.195 276 G HA2 -0.245 3.717 3.960 0.003 0.000 0.224 276 G HA3 -0.245 3.717 3.960 0.003 0.000 0.224 276 G C 0.372 175.104 174.900 -0.280 0.000 0.990 276 G CA 0.349 45.348 45.100 -0.168 0.000 0.639 276 G HN 0.581 nan 8.290 nan 0.000 0.514 277 A N 0.806 123.373 122.820 -0.422 0.000 2.316 277 A HA 0.764 5.085 4.320 0.003 0.000 0.284 277 A C 0.725 178.108 177.584 -0.336 0.000 1.115 277 A CA 0.368 51.987 52.037 -0.697 0.000 0.812 277 A CB 0.522 19.124 19.000 -0.664 0.000 1.064 277 A HN 1.191 nan 8.150 nan 0.000 0.489 278 M N 2.987 122.460 119.600 -0.211 0.000 2.260 278 M HA 0.198 4.680 4.480 0.003 0.000 0.348 278 M C -0.680 175.586 176.300 -0.057 0.000 1.342 278 M CA 0.272 55.542 55.300 -0.051 0.000 1.040 278 M CB 0.019 32.662 32.600 0.072 0.000 1.810 278 M HN 0.455 nan 8.290 nan 0.000 0.453 279 V N 4.763 124.657 119.914 -0.034 0.000 2.904 279 V HA 0.549 4.670 4.120 0.003 0.000 0.305 279 V C 0.007 176.083 176.094 -0.031 0.000 1.067 279 V CA -0.202 62.093 62.300 -0.008 0.000 1.044 279 V CB 1.722 33.588 31.823 0.073 0.000 1.050 279 V HN 1.033 nan 8.190 nan 0.000 0.475 280 S N 1.855 117.526 115.700 -0.048 0.000 2.535 280 S HA 0.419 4.890 4.470 0.003 0.000 0.272 280 S C -0.366 174.171 174.600 -0.105 0.000 1.149 280 S CA -0.444 57.700 58.200 -0.094 0.000 0.888 280 S CB 0.966 64.131 63.200 -0.059 0.000 1.110 280 S HN 1.025 nan 8.310 nan 0.000 0.463 281 N N 0.559 119.128 118.700 -0.218 0.000 2.671 281 N HA -0.195 4.547 4.740 0.003 0.000 0.261 281 N C -0.363 175.146 175.510 -0.001 0.000 1.053 281 N CA 0.587 53.556 53.050 -0.134 0.000 0.732 281 N CB -1.194 37.307 38.487 0.022 0.000 0.887 281 N HN 1.329 nan 8.380 nan 0.000 0.546 282 A N 1.282 124.036 122.820 -0.111 0.000 2.572 282 A HA 0.681 5.003 4.320 0.003 0.000 0.295 282 A C -1.192 176.435 177.584 0.072 0.000 1.072 282 A CA -0.513 51.575 52.037 0.085 0.000 0.691 282 A CB 0.871 19.906 19.000 0.058 0.000 1.291 282 A HN 0.232 nan 8.150 nan 0.000 0.404 283 F N 2.196 122.247 119.950 0.167 0.000 2.350 283 F HA 0.428 4.956 4.527 0.001 0.000 0.365 283 F C 0.112 176.116 175.800 0.341 0.000 1.122 283 F CA -0.517 57.623 58.000 0.232 0.000 1.139 283 F CB 1.095 40.067 39.000 -0.047 0.000 1.220 283 F HN 0.254 nan 8.300 nan 0.000 0.499 284 I N 3.554 124.376 120.570 0.420 0.000 2.315 284 I HA 0.170 4.341 4.170 0.003 0.000 0.291 284 I C 0.223 176.595 176.117 0.424 0.000 1.006 284 I CA -0.597 60.869 61.300 0.277 0.000 1.265 284 I CB 1.202 39.093 38.000 -0.182 0.000 1.387 284 I HN 0.584 nan 8.210 nan 0.000 0.475 285 Q N 4.343 124.289 119.800 0.243 0.000 2.352 285 Q HA 0.148 4.490 4.340 0.003 0.000 0.260 285 Q C 0.525 176.427 176.000 -0.162 0.000 0.976 285 Q CA -0.161 55.450 55.803 -0.321 0.000 0.881 285 Q CB 0.985 29.165 28.738 -0.930 0.000 1.235 285 Q HN 0.811 nan 8.270 nan 0.000 0.419 286 S N 2.515 118.046 115.700 -0.282 0.000 2.580 286 S HA 0.101 4.572 4.470 0.003 0.000 0.261 286 S C 0.846 175.389 174.600 -0.096 0.000 1.366 286 S CA 0.096 58.218 58.200 -0.130 0.000 0.996 286 S CB 0.949 63.964 63.200 -0.309 0.000 0.902 286 S HN 0.763 nan 8.310 nan 0.000 0.566 287 A N 0.822 123.626 122.820 -0.027 0.000 2.021 287 A HA 0.073 4.395 4.320 0.003 0.000 0.216 287 A C 1.417 178.962 177.584 -0.065 0.000 1.163 287 A CA 1.030 53.050 52.037 -0.029 0.000 0.676 287 A CB -0.744 18.252 19.000 -0.006 0.000 0.818 287 A HN 0.952 nan 8.150 nan 0.000 0.453 288 D N -1.416 118.931 120.400 -0.088 0.000 2.434 288 D HA 0.276 4.918 4.640 0.003 0.000 0.232 288 D C 1.161 177.385 176.300 -0.128 0.000 1.166 288 D CA 0.393 54.338 54.000 -0.091 0.000 0.830 288 D CB -0.872 39.880 40.800 -0.080 0.000 0.960 288 D HN 0.438 nan 8.370 nan 0.000 0.497 289 G N 0.146 108.844 108.800 -0.169 0.000 2.249 289 G HA2 -0.470 3.492 3.960 0.003 0.000 0.273 289 G HA3 -0.470 3.492 3.960 0.003 0.000 0.273 289 G C 1.296 176.046 174.900 -0.250 0.000 0.995 289 G CA 1.439 46.405 45.100 -0.224 0.000 0.671 289 G HN 0.428 nan 8.290 nan 0.000 0.539 290 T N -0.191 114.236 114.554 -0.212 0.000 2.652 290 T HA 0.282 4.633 4.350 0.003 0.000 0.267 290 T C 1.657 176.219 174.700 -0.232 0.000 1.039 290 T CA 2.365 64.355 62.100 -0.183 0.000 1.153 290 T CB -0.175 68.603 68.868 -0.149 0.000 0.863 290 T HN 1.320 nan 8.240 nan 0.000 0.428 291 G N -1.547 107.045 108.800 -0.346 0.000 2.896 291 G HA2 0.531 4.493 3.960 0.003 0.000 0.247 291 G HA3 0.531 4.493 3.960 0.003 0.000 0.247 291 G C -1.985 172.532 174.900 -0.637 0.000 1.187 291 G CA -0.931 43.949 45.100 -0.366 0.000 0.837 291 G HN 0.303 nan 8.290 nan 0.000 0.559 292 W N -1.284 119.918 121.300 -0.163 0.000 2.962 292 W HA 0.749 5.410 4.660 0.001 0.000 0.341 292 W C -1.495 174.905 176.519 -0.198 0.000 1.155 292 W CA -0.938 56.364 57.345 -0.071 0.000 1.165 292 W CB 1.274 30.874 29.460 0.232 0.000 1.435 292 W HN 0.412 nan 8.180 nan 0.000 0.546 293 Y N 1.011 121.529 120.300 0.363 0.000 2.393 293 Y HA 0.406 4.957 4.550 0.001 0.000 0.341 293 Y C -0.720 175.314 175.900 0.222 0.000 0.988 293 Y CA -1.307 56.921 58.100 0.214 0.000 1.078 293 Y CB 1.835 40.351 38.460 0.093 0.000 1.203 293 Y HN 0.348 nan 8.280 nan 0.000 0.453 294 Y N 3.786 124.148 120.300 0.103 0.000 2.387 294 Y HA 0.690 5.243 4.550 0.006 0.000 0.336 294 Y C -1.595 174.254 175.900 -0.084 0.000 1.067 294 Y CA -1.518 56.433 58.100 -0.247 0.000 1.114 294 Y CB 0.960 39.099 38.460 -0.535 0.000 1.208 294 Y HN 0.485 nan 8.280 nan 0.000 0.458 295 L N 6.734 127.432 121.223 -0.876 0.000 2.325 295 L HA 0.485 4.827 4.340 0.003 0.000 0.281 295 L C -0.277 175.947 176.870 -1.077 0.000 1.004 295 L CA -0.953 53.491 54.840 -0.660 0.000 0.823 295 L CB 1.500 43.364 42.059 -0.326 0.000 1.236 295 L HN 0.571 nan 8.230 nan 0.000 0.415 296 K N 2.705 122.688 120.400 -0.695 0.000 2.230 296 K HA 0.142 4.463 4.320 0.003 0.000 0.253 296 K C -1.685 174.760 176.600 -0.257 0.000 1.008 296 K CA -1.464 54.561 56.287 -0.437 0.000 0.910 296 K CB 0.328 32.728 32.500 -0.165 0.000 0.994 296 K HN 0.215 nan 8.250 nan 0.000 0.495 297 P HA -0.198 nan 4.420 nan 0.000 0.222 297 P C 0.239 177.501 177.300 -0.062 0.000 1.142 297 P CA 1.446 64.507 63.100 -0.064 0.000 0.788 297 P CB 0.024 31.715 31.700 -0.014 0.000 0.767 298 D N -2.764 117.590 120.400 -0.076 0.000 2.340 298 D HA 0.128 4.770 4.640 0.003 0.000 0.217 298 D C 1.454 177.719 176.300 -0.059 0.000 1.081 298 D CA 0.378 54.340 54.000 -0.064 0.000 0.842 298 D CB -0.686 40.078 40.800 -0.059 0.000 0.934 298 D HN 0.185 nan 8.370 nan 0.000 0.511 299 G N 0.317 109.069 108.800 -0.081 0.000 2.241 299 G HA2 -0.278 3.683 3.960 0.003 0.000 0.244 299 G HA3 -0.278 3.683 3.960 0.003 0.000 0.244 299 G C 0.527 175.350 174.900 -0.128 0.000 0.998 299 G CA 0.388 45.471 45.100 -0.028 0.000 0.621 299 G HN 0.752 nan 8.290 nan 0.000 0.519 300 T N 0.212 114.624 114.554 -0.236 0.000 2.851 300 T HA 0.591 4.943 4.350 0.003 0.000 0.298 300 T C 0.556 175.096 174.700 -0.267 0.000 0.977 300 T CA -0.092 61.739 62.100 -0.448 0.000 1.126 300 T CB 2.329 71.010 68.868 -0.312 0.000 0.916 300 T HN 1.243 nan 8.240 nan 0.000 0.529 301 L N 2.826 123.941 121.223 -0.179 0.000 2.525 301 L HA 0.435 4.777 4.340 0.003 0.000 0.278 301 L C 0.325 177.183 176.870 -0.020 0.000 1.218 301 L CA 0.209 55.049 54.840 0.000 0.000 0.878 301 L CB -0.260 41.901 42.059 0.170 0.000 1.127 301 L HN 0.928 nan 8.230 nan 0.000 0.492 302 A N 3.435 126.268 122.820 0.021 0.000 2.249 302 A HA 0.489 4.811 4.320 0.003 0.000 0.314 302 A C -0.179 177.470 177.584 0.109 0.000 1.290 302 A CA -0.256 51.823 52.037 0.070 0.000 0.893 302 A CB 0.068 19.169 19.000 0.169 0.000 1.165 302 A HN 0.822 nan 8.150 nan 0.000 0.530 303 D N 1.052 121.498 120.400 0.077 0.000 2.463 303 D HA 0.244 4.886 4.640 0.003 0.000 0.224 303 D C 0.433 176.780 176.300 0.078 0.000 1.174 303 D CA -0.108 53.945 54.000 0.087 0.000 0.829 303 D CB 0.282 41.121 40.800 0.065 0.000 0.993 303 D HN 0.332 nan 8.370 nan 0.000 0.497 304 R N 0.922 121.467 120.500 0.075 0.000 2.522 304 R HA 0.217 4.558 4.340 0.003 0.000 0.373 304 R C -2.678 173.657 176.300 0.059 0.000 1.062 304 R CA -0.926 55.213 56.100 0.065 0.000 1.167 304 R CB 0.417 30.741 30.300 0.040 0.000 1.378 304 R HN 0.008 nan 8.270 nan 0.000 0.662 305 P HA 0.066 nan 4.420 nan 0.000 0.271 305 P C -0.973 176.305 177.300 -0.037 0.000 1.233 305 P CA 0.108 63.182 63.100 -0.043 0.000 0.764 305 P CB 1.028 32.684 31.700 -0.074 0.000 0.825 306 E N 2.779 122.896 120.200 -0.140 0.000 2.109 306 E HA 0.341 4.692 4.350 0.003 0.000 0.278 306 E C -0.595 175.918 176.600 -0.144 0.000 0.954 306 E CA -0.445 55.939 56.400 -0.027 0.000 0.779 306 E CB 0.442 30.133 29.700 -0.016 0.000 1.093 306 E HN 0.337 nan 8.360 nan 0.000 0.401 307 F N 1.236 121.168 119.950 -0.030 0.000 2.379 307 F HA 0.397 4.926 4.527 0.004 0.000 0.332 307 F C 0.604 176.384 175.800 -0.033 0.000 1.096 307 F CA -0.569 57.407 58.000 -0.040 0.000 1.105 307 F CB 1.666 40.643 39.000 -0.039 0.000 1.189 307 F HN 0.133 nan 8.300 nan 0.000 0.515 308 T N 2.153 116.783 114.554 0.126 0.000 3.050 308 T HA 0.509 4.860 4.350 0.003 0.000 0.310 308 T C -0.748 173.983 174.700 0.052 0.000 0.978 308 T CA -0.596 61.542 62.100 0.064 0.000 1.013 308 T CB 1.102 69.981 68.868 0.019 0.000 1.000 308 T HN 0.255 nan 8.240 nan 0.000 0.447 309 V N 3.145 123.083 119.914 0.041 0.000 2.713 309 V HA 0.527 4.649 4.120 0.003 0.000 0.307 309 V C 0.266 176.362 176.094 0.004 0.000 1.052 309 V CA -0.871 61.440 62.300 0.018 0.000 0.967 309 V CB 1.837 33.663 31.823 0.005 0.000 1.019 309 V HN 0.810 nan 8.190 nan 0.000 0.459 310 E N 3.784 123.981 120.200 -0.005 0.000 2.281 310 E HA 0.373 4.725 4.350 0.003 0.000 0.257 310 E C -1.746 174.847 176.600 -0.012 0.000 0.971 310 E CA -1.722 54.674 56.400 -0.007 0.000 0.839 310 E CB 1.122 30.817 29.700 -0.008 0.000 1.238 310 E HN 0.382 nan 8.360 nan 0.000 0.412 311 P HA -0.237 nan 4.420 nan 0.000 0.216 311 P C 0.778 178.069 177.300 -0.016 0.000 1.157 311 P CA 1.731 64.823 63.100 -0.013 0.000 0.880 311 P CB -0.054 31.640 31.700 -0.011 0.000 0.791 312 D N -1.451 118.939 120.400 -0.017 0.000 2.363 312 D HA 0.056 4.698 4.640 0.003 0.000 0.226 312 D C 1.347 177.631 176.300 -0.026 0.000 1.020 312 D CA 0.769 54.757 54.000 -0.020 0.000 0.892 312 D CB -0.887 39.902 40.800 -0.018 0.000 0.900 312 D HN 0.352 nan 8.370 nan 0.000 0.531 313 G N -0.029 108.756 108.800 -0.026 0.000 2.157 313 G HA2 -0.252 3.710 3.960 0.003 0.000 0.239 313 G HA3 -0.252 3.710 3.960 0.003 0.000 0.239 313 G C -0.059 174.819 174.900 -0.037 0.000 0.982 313 G CA 0.014 45.093 45.100 -0.034 0.000 0.650 313 G HN 0.494 nan 8.290 nan 0.000 0.527 314 L N 2.287 123.493 121.223 -0.029 0.000 2.530 314 L HA 0.556 4.898 4.340 0.003 0.000 0.273 314 L C 0.722 177.579 176.870 -0.020 0.000 1.141 314 L CA -0.388 54.435 54.840 -0.029 0.000 0.905 314 L CB -0.013 42.033 42.059 -0.021 0.000 1.202 314 L HN 0.209 nan 8.230 nan 0.000 0.473 315 I N 4.275 124.828 120.570 -0.027 0.000 2.519 315 I HA 0.221 4.393 4.170 0.003 0.000 0.287 315 I C 0.565 176.675 176.117 -0.011 0.000 1.047 315 I CA -0.080 61.222 61.300 0.002 0.000 1.381 315 I CB 1.117 39.117 38.000 0.001 0.000 1.417 315 I HN 0.629 nan 8.210 nan 0.000 0.540 316 T N 5.861 120.407 114.554 -0.014 0.000 2.965 316 T HA 0.460 4.812 4.350 0.003 0.000 0.306 316 T C -0.828 173.798 174.700 -0.124 0.000 0.991 316 T CA -0.462 61.610 62.100 -0.047 0.000 1.001 316 T CB 0.664 69.516 68.868 -0.027 0.000 0.984 316 T HN 0.238 nan 8.240 nan 0.000 0.446 317 V N 6.509 126.298 119.914 -0.207 0.000 2.481 317 V HA 0.629 4.750 4.120 0.003 0.000 0.286 317 V C 0.407 176.362 176.094 -0.231 0.000 1.042 317 V CA -0.621 61.438 62.300 -0.402 0.000 0.928 317 V CB 1.518 32.869 31.823 -0.787 0.000 0.986 317 V HN 0.813 nan 8.190 nan 0.000 0.462 318 K N 0.000 120.264 120.400 -0.226 0.000 2.780 318 K HA 0.000 4.322 4.320 0.003 0.000 0.191 318 K CA 0.000 56.225 56.287 -0.104 0.000 0.838 318 K CB 0.000 32.456 32.500 -0.074 0.000 1.064 318 K HN 0.000 nan 8.250 nan 0.000 0.543