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 1xqs_1_C DATA FIRST_RESID 192 DATA SEQUENCE ERNVLIFDLG GGTFDVSILT IDDGIFEVKA TAGDTHLGGE DFDNRLVNHF DATA SEQUENCE VEEFKRKHKK DISQNKRAVR RLRTACERAK RTLSSSTQAS LEIDSLFEGI DATA SEQUENCE DFYTSITRAR FEELCSDLFR STLEPVEKAL RDAKLDKAQI HDLVLVGGST DATA SEQUENCE RIPKVQKLLQ DFFNG 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 192 E HA 0.000 nan 4.350 nan 0.000 0.291 192 E C 0.000 176.470 176.600 -0.217 0.000 1.382 192 E CA 0.000 56.337 56.400 -0.105 0.000 0.976 192 E CB 0.000 29.683 29.700 -0.029 0.000 0.812 193 R N 3.043 123.418 120.500 -0.208 0.000 2.483 193 R HA 0.339 4.679 4.340 0.001 0.000 0.303 193 R C -1.307 174.994 176.300 0.001 0.000 0.987 193 R CA -0.605 55.319 56.100 -0.294 0.000 0.881 193 R CB 0.846 30.973 30.300 -0.290 0.000 1.177 193 R HN 0.375 nan 8.270 nan 0.000 0.451 194 N N 3.877 122.793 118.700 0.359 0.000 2.439 194 N HA 0.199 4.940 4.740 0.001 0.000 0.249 194 N C -0.973 174.655 175.510 0.197 0.000 1.003 194 N CA -0.295 52.911 53.050 0.260 0.000 0.942 194 N CB 2.091 40.721 38.487 0.238 0.000 1.115 194 N HN 0.219 nan 8.380 nan 0.000 0.505 195 V N 2.888 122.870 119.914 0.114 0.000 2.459 195 V HA 0.370 4.491 4.120 0.001 0.000 0.295 195 V C 0.151 176.297 176.094 0.087 0.000 1.029 195 V CA -0.894 61.461 62.300 0.092 0.000 0.874 195 V CB 2.033 33.905 31.823 0.082 0.000 0.985 195 V HN 0.494 nan 8.190 nan 0.000 0.438 196 L N 6.234 127.500 121.223 0.072 0.000 2.272 196 L HA 0.618 4.959 4.340 0.001 0.000 0.289 196 L C -0.671 176.255 176.870 0.092 0.000 1.032 196 L CA -0.168 54.726 54.840 0.091 0.000 0.810 196 L CB 1.000 43.121 42.059 0.104 0.000 1.205 196 L HN 0.548 nan 8.230 nan 0.000 0.422 197 I N 5.337 125.963 120.570 0.093 0.000 2.312 197 I HA 0.219 4.389 4.170 0.001 0.000 0.290 197 I C -0.898 175.291 176.117 0.121 0.000 1.008 197 I CA -0.178 61.179 61.300 0.096 0.000 1.226 197 I CB 1.112 39.145 38.000 0.055 0.000 1.371 197 I HN 0.494 nan 8.210 nan 0.000 0.468 198 F N 6.463 126.429 119.950 0.027 0.000 2.308 198 F HA 0.323 4.850 4.527 0.000 0.000 0.370 198 F C -0.192 175.671 175.800 0.104 0.000 1.100 198 F CA -0.528 57.523 58.000 0.084 0.000 1.108 198 F CB 0.595 39.669 39.000 0.124 0.000 1.293 198 F HN 0.364 nan 8.300 nan 0.000 0.478 199 D N 6.647 127.026 120.400 -0.034 0.000 2.460 199 D HA 0.225 4.865 4.640 0.001 0.000 0.232 199 D C -1.602 174.773 176.300 0.126 0.000 1.079 199 D CA -0.330 53.706 54.000 0.059 0.000 0.864 199 D CB 1.001 41.789 40.800 -0.020 0.000 1.048 199 D HN 0.414 nan 8.370 nan 0.000 0.523 200 L N 4.321 125.725 121.223 0.301 0.000 2.276 200 L HA 0.736 5.076 4.340 0.001 0.000 0.286 200 L C 0.477 177.488 176.870 0.235 0.000 1.024 200 L CA -0.154 54.898 54.840 0.353 0.000 0.826 200 L CB 1.163 43.480 42.059 0.431 0.000 1.211 200 L HN 0.428 nan 8.230 nan 0.000 0.422 201 G N 2.304 111.207 108.800 0.170 0.000 2.857 201 G HA2 0.440 4.400 3.960 0.001 0.000 0.217 201 G HA3 0.440 4.400 3.960 0.001 0.000 0.217 201 G C 0.610 175.573 174.900 0.104 0.000 1.357 201 G CA -0.098 45.073 45.100 0.118 0.000 1.033 201 G HN 0.670 nan 8.290 nan 0.000 0.571 202 G N -1.442 107.399 108.800 0.068 0.000 2.623 202 G HA2 0.343 4.303 3.960 0.001 0.000 0.214 202 G HA3 0.343 4.303 3.960 0.001 0.000 0.214 202 G C 1.067 175.970 174.900 0.005 0.000 1.138 202 G CA 1.411 46.541 45.100 0.049 0.000 0.794 202 G HN 1.022 nan 8.290 nan 0.000 0.535 203 G N -0.650 108.149 108.800 -0.002 0.000 2.709 203 G HA2 0.335 4.295 3.960 0.001 0.000 0.197 203 G HA3 0.335 4.295 3.960 0.001 0.000 0.197 203 G C 0.454 175.334 174.900 -0.034 0.000 1.111 203 G CA 0.889 45.967 45.100 -0.036 0.000 0.716 203 G HN 0.556 nan 8.290 nan 0.000 0.754 204 T N -1.564 112.992 114.554 0.004 0.000 2.907 204 T HA 0.643 4.993 4.350 0.001 0.000 0.292 204 T C -1.605 173.157 174.700 0.103 0.000 1.043 204 T CA -0.801 61.317 62.100 0.029 0.000 1.003 204 T CB 2.656 71.521 68.868 -0.006 0.000 1.084 204 T HN 0.113 nan 8.240 nan 0.000 0.483 205 F N 1.646 121.554 119.950 -0.071 0.000 2.402 205 F HA 0.577 5.104 4.527 0.000 0.000 0.355 205 F C -1.077 174.643 175.800 -0.132 0.000 1.123 205 F CA -1.296 56.638 58.000 -0.109 0.000 1.021 205 F CB 0.972 39.906 39.000 -0.111 0.000 1.160 205 F HN 0.598 nan 8.300 nan 0.000 0.451 206 D N 5.617 125.578 120.400 -0.731 0.000 2.757 206 D HA 0.347 4.987 4.640 0.001 0.000 0.249 206 D C -1.299 174.527 176.300 -0.789 0.000 1.168 206 D CA -0.173 53.413 54.000 -0.689 0.000 0.870 206 D CB 2.943 43.560 40.800 -0.305 0.000 1.411 206 D HN 0.462 nan 8.370 nan 0.000 0.525 207 V N 1.366 120.841 119.914 -0.731 0.000 2.769 207 V HA 0.790 4.911 4.120 0.001 0.000 0.312 207 V C -1.004 174.967 176.094 -0.206 0.000 1.058 207 V CA -0.123 61.907 62.300 -0.450 0.000 0.952 207 V CB 1.972 33.558 31.823 -0.395 0.000 1.019 207 V HN 0.503 nan 8.190 nan 0.000 0.445 208 S N 5.422 121.069 115.700 -0.087 0.000 2.592 208 S HA 0.563 5.033 4.470 0.001 0.000 0.275 208 S C -1.185 173.429 174.600 0.024 0.000 1.169 208 S CA -0.622 57.558 58.200 -0.032 0.000 0.958 208 S CB 1.081 64.260 63.200 -0.034 0.000 1.095 208 S HN 0.744 nan 8.310 nan 0.000 0.471 209 I N 4.926 125.520 120.570 0.040 0.000 2.312 209 I HA 0.407 4.578 4.170 0.001 0.000 0.291 209 I C -0.372 175.781 176.117 0.059 0.000 1.031 209 I CA -0.495 60.846 61.300 0.067 0.000 1.293 209 I CB 1.173 39.220 38.000 0.079 0.000 1.403 209 I HN 0.560 nan 8.210 nan 0.000 0.484 210 L N 6.975 128.239 121.223 0.069 0.000 2.325 210 L HA 0.517 4.858 4.340 0.001 0.000 0.281 210 L C -0.361 176.543 176.870 0.056 0.000 1.004 210 L CA 0.016 54.898 54.840 0.071 0.000 0.823 210 L CB 1.638 43.754 42.059 0.096 0.000 1.236 210 L HN 0.434 nan 8.230 nan 0.000 0.415 211 T N 6.212 120.784 114.554 0.030 0.000 2.837 211 T HA 0.479 4.829 4.350 0.001 0.000 0.285 211 T C -0.591 174.041 174.700 -0.113 0.000 0.984 211 T CA -0.208 61.882 62.100 -0.016 0.000 1.049 211 T CB 1.294 70.159 68.868 -0.004 0.000 0.947 211 T HN 0.446 nan 8.240 nan 0.000 0.472 212 I N 4.123 124.561 120.570 -0.220 0.000 2.448 212 I HA 0.446 4.616 4.170 0.001 0.000 0.281 212 I C -1.367 174.539 176.117 -0.352 0.000 1.027 212 I CA -0.495 60.513 61.300 -0.486 0.000 1.111 212 I CB 0.955 38.439 38.000 -0.860 0.000 1.236 212 I HN 0.652 nan 8.210 nan 0.000 0.452 213 D N 5.613 125.847 120.400 -0.276 0.000 2.661 213 D HA 0.207 4.847 4.640 0.001 0.000 0.228 213 D C -0.011 176.209 176.300 -0.134 0.000 1.183 213 D CA -0.050 53.844 54.000 -0.177 0.000 0.844 213 D CB 2.259 42.990 40.800 -0.114 0.000 1.555 213 D HN 0.545 nan 8.370 nan 0.000 0.453 214 D N 1.324 121.667 120.400 -0.095 0.000 3.018 214 D HA -0.190 4.451 4.640 0.001 0.000 0.224 214 D C 0.899 177.174 176.300 -0.041 0.000 1.185 214 D CA 2.299 56.266 54.000 -0.055 0.000 0.858 214 D CB -1.111 39.668 40.800 -0.036 0.000 1.112 214 D HN 0.920 nan 8.370 nan 0.000 0.415 215 G N -0.955 107.801 108.800 -0.073 0.000 2.136 215 G HA2 -0.287 3.673 3.960 0.001 0.000 0.242 215 G HA3 -0.287 3.673 3.960 0.001 0.000 0.242 215 G C 0.291 175.225 174.900 0.057 0.000 0.989 215 G CA 0.198 45.296 45.100 -0.003 0.000 0.682 215 G HN 0.525 nan 8.290 nan 0.000 0.522 216 I N 0.427 120.973 120.570 -0.040 0.000 2.389 216 I HA 0.488 4.659 4.170 0.001 0.000 0.288 216 I C -0.379 175.721 176.117 -0.029 0.000 0.999 216 I CA -1.047 60.284 61.300 0.052 0.000 1.129 216 I CB 1.117 39.130 38.000 0.022 0.000 1.288 216 I HN -0.074 nan 8.210 nan 0.000 0.444 217 F N 4.698 124.649 119.950 0.002 0.000 2.411 217 F HA 0.421 4.948 4.527 0.001 0.000 0.355 217 F C 0.474 176.277 175.800 0.005 0.000 1.117 217 F CA -0.481 57.521 58.000 0.004 0.000 1.139 217 F CB 0.886 39.889 39.000 0.004 0.000 1.120 217 F HN 0.415 nan 8.300 nan 0.000 0.493 218 E N 2.397 122.670 120.200 0.122 0.000 2.260 218 E HA 0.441 4.791 4.350 0.001 0.000 0.266 218 E C -1.456 175.185 176.600 0.068 0.000 0.887 218 E CA -0.714 55.736 56.400 0.083 0.000 0.777 218 E CB 1.884 31.610 29.700 0.044 0.000 1.205 218 E HN 0.350 nan 8.360 nan 0.000 0.414 219 V N 5.712 125.664 119.914 0.064 0.000 2.446 219 V HA 0.029 4.150 4.120 0.001 0.000 0.276 219 V C 1.045 177.160 176.094 0.035 0.000 1.030 219 V CA 0.192 62.521 62.300 0.048 0.000 1.033 219 V CB 0.792 32.636 31.823 0.035 0.000 0.993 219 V HN 0.661 nan 8.190 nan 0.000 0.477 220 K N 3.026 123.447 120.400 0.035 0.000 2.354 220 K HA 0.509 4.829 4.320 0.001 0.000 0.194 220 K C 0.366 176.981 176.600 0.026 0.000 1.045 220 K CA 0.657 56.962 56.287 0.030 0.000 1.026 220 K CB 1.137 33.658 32.500 0.035 0.000 0.866 220 K HN 0.800 nan 8.250 nan 0.000 0.530 221 A N 0.076 122.909 122.820 0.023 0.000 2.599 221 A HA 0.613 4.933 4.320 0.001 0.000 0.294 221 A C -1.192 176.392 177.584 0.001 0.000 1.055 221 A CA -0.518 51.528 52.037 0.015 0.000 0.683 221 A CB 1.306 20.320 19.000 0.024 0.000 1.278 221 A HN -0.035 nan 8.150 nan 0.000 0.412 222 T N 0.125 114.671 114.554 -0.014 0.000 2.956 222 T HA 0.827 5.177 4.350 0.001 0.000 0.312 222 T C -0.046 174.623 174.700 -0.052 0.000 1.151 222 T CA 0.331 62.407 62.100 -0.041 0.000 1.024 222 T CB 1.688 70.531 68.868 -0.042 0.000 1.140 222 T HN 2.049 nan 8.240 nan 0.000 0.473 223 A N 1.156 123.920 122.820 -0.094 0.000 3.005 223 A HA 1.104 5.424 4.320 0.001 0.000 0.282 223 A C 0.035 177.517 177.584 -0.170 0.000 1.218 223 A CA -0.208 51.771 52.037 -0.096 0.000 0.703 223 A CB 1.122 20.081 19.000 -0.069 0.000 1.387 223 A HN 1.935 nan 8.150 nan 0.000 0.592 224 G N -1.104 107.603 108.800 -0.155 0.000 2.340 224 G HA2 0.466 4.427 3.960 0.001 0.000 0.527 224 G HA3 0.466 4.427 3.960 0.001 0.000 0.527 224 G C -2.221 172.670 174.900 -0.015 0.000 1.381 224 G CA 0.072 45.050 45.100 -0.203 0.000 1.001 224 G HN 1.156 nan 8.290 nan 0.000 0.626 225 D N -0.889 119.562 120.400 0.084 0.000 2.757 225 D HA 0.584 5.224 4.640 0.001 0.000 0.249 225 D C 1.356 177.736 176.300 0.133 0.000 1.168 225 D CA 0.321 54.403 54.000 0.137 0.000 0.870 225 D CB 1.886 42.803 40.800 0.197 0.000 1.411 225 D HN 0.730 nan 8.370 nan 0.000 0.525 226 T N 1.107 115.745 114.554 0.140 0.000 3.129 226 T HA 0.016 4.367 4.350 0.001 0.000 0.251 226 T C 0.405 175.148 174.700 0.072 0.000 1.117 226 T CA 0.699 62.863 62.100 0.106 0.000 1.034 226 T CB -0.198 68.727 68.868 0.095 0.000 0.968 226 T HN 0.352 nan 8.240 nan 0.000 0.526 227 H N 0.203 119.271 119.070 -0.004 0.000 2.469 227 H HA 0.573 5.129 4.556 0.001 0.000 0.286 227 H C -0.514 174.780 175.328 -0.057 0.000 1.106 227 H CA -0.457 55.574 56.048 -0.029 0.000 1.055 227 H CB 0.186 29.932 29.762 -0.026 0.000 1.618 227 H HN 0.292 nan 8.280 nan 0.000 0.559 228 L N 0.496 121.738 121.223 0.032 0.000 2.410 228 L HA 0.718 5.058 4.340 0.001 0.000 0.270 228 L C -0.189 176.620 176.870 -0.103 0.000 0.983 228 L CA -0.453 54.344 54.840 -0.073 0.000 0.822 228 L CB 1.833 43.885 42.059 -0.013 0.000 1.285 228 L HN 0.468 nan 8.230 nan 0.000 0.409 229 G N 1.308 109.926 108.800 -0.303 0.000 2.430 229 G HA2 0.325 4.285 3.960 0.001 0.000 0.300 229 G HA3 0.325 4.285 3.960 0.001 0.000 0.300 229 G C 0.293 174.950 174.900 -0.405 0.000 1.330 229 G CA 0.008 44.983 45.100 -0.209 0.000 0.813 229 G HN 0.676 nan 8.290 nan 0.000 0.487 230 G N -0.518 108.243 108.800 -0.065 0.000 2.418 230 G HA2 -0.068 3.893 3.960 0.001 0.000 0.217 230 G HA3 -0.068 3.893 3.960 0.001 0.000 0.217 230 G C 1.339 176.255 174.900 0.026 0.000 1.158 230 G CA 1.866 47.041 45.100 0.124 0.000 0.771 230 G HN 0.707 nan 8.290 nan 0.000 0.545 231 E N 1.100 121.281 120.200 -0.031 0.000 2.114 231 E HA -0.158 4.192 4.350 0.001 0.000 0.199 231 E C 1.955 178.519 176.600 -0.060 0.000 1.008 231 E CA 1.830 58.217 56.400 -0.023 0.000 0.810 231 E CB -0.470 29.205 29.700 -0.042 0.000 0.739 231 E HN 0.507 nan 8.360 nan 0.000 0.456 232 D N -1.339 118.940 120.400 -0.202 0.000 2.104 232 D HA -0.158 4.483 4.640 0.001 0.000 0.194 232 D C 1.557 177.776 176.300 -0.135 0.000 0.994 232 D CA 1.522 55.380 54.000 -0.238 0.000 0.830 232 D CB -0.192 40.359 40.800 -0.415 0.000 0.959 232 D HN 0.221 nan 8.370 nan 0.000 0.452 233 F N 1.243 121.229 119.950 0.061 0.000 2.134 233 F HA -0.098 4.429 4.527 0.000 0.000 0.299 233 F C 2.120 178.020 175.800 0.167 0.000 1.097 233 F CA 0.765 58.817 58.000 0.087 0.000 1.264 233 F CB -0.947 38.180 39.000 0.211 0.000 1.001 233 F HN -0.116 nan 8.300 nan 0.000 0.479 234 D N 0.363 120.955 120.400 0.320 0.000 2.127 234 D HA -0.221 4.419 4.640 0.001 0.000 0.190 234 D C 1.820 178.228 176.300 0.180 0.000 1.000 234 D CA 1.686 55.826 54.000 0.233 0.000 0.839 234 D CB -0.915 39.976 40.800 0.151 0.000 0.955 234 D HN 0.205 nan 8.370 nan 0.000 0.446 235 N N -0.016 118.752 118.700 0.112 0.000 2.334 235 N HA -0.108 4.632 4.740 0.001 0.000 0.187 235 N C 1.596 177.155 175.510 0.081 0.000 1.016 235 N CA 0.544 53.641 53.050 0.079 0.000 0.879 235 N CB 0.137 38.644 38.487 0.033 0.000 0.965 235 N HN 0.030 nan 8.380 nan 0.000 0.438 236 R N 0.092 120.650 120.500 0.097 0.000 2.115 236 R HA 0.063 4.403 4.340 0.001 0.000 0.226 236 R C 1.833 178.178 176.300 0.075 0.000 1.100 236 R CA 0.576 56.713 56.100 0.061 0.000 0.980 236 R CB -0.465 29.852 30.300 0.028 0.000 0.875 236 R HN 0.358 nan 8.270 nan 0.000 0.445 237 L N -0.154 121.153 121.223 0.140 0.000 2.095 237 L HA -0.079 4.262 4.340 0.001 0.000 0.204 237 L C 2.375 179.352 176.870 0.178 0.000 1.080 237 L CA 0.569 55.472 54.840 0.107 0.000 0.759 237 L CB -0.362 41.840 42.059 0.238 0.000 0.914 237 L HN -0.096 nan 8.230 nan 0.000 0.439 238 V N 0.563 120.608 119.914 0.218 0.000 2.287 238 V HA -0.351 3.769 4.120 0.001 0.000 0.248 238 V C 2.037 178.222 176.094 0.152 0.000 1.053 238 V CA 2.367 64.798 62.300 0.218 0.000 1.027 238 V CB -0.813 31.080 31.823 0.117 0.000 0.646 238 V HN 0.530 nan 8.190 nan 0.000 0.447 239 N N -0.644 118.109 118.700 0.088 0.000 2.069 239 N HA -0.263 4.477 4.740 0.001 0.000 0.191 239 N C 1.915 177.452 175.510 0.044 0.000 1.031 239 N CA 1.505 54.584 53.050 0.049 0.000 0.852 239 N CB -0.328 38.178 38.487 0.031 0.000 1.018 239 N HN 0.668 nan 8.380 nan 0.000 0.423 240 H N -0.012 119.009 119.070 -0.082 0.000 2.390 240 H HA -0.138 4.418 4.556 0.001 0.000 0.298 240 H C 1.352 176.615 175.328 -0.107 0.000 1.106 240 H CA 1.779 57.726 56.048 -0.168 0.000 1.297 240 H CB -0.080 29.469 29.762 -0.355 0.000 1.375 240 H HN 0.190 nan 8.280 nan 0.000 0.509 241 F N -0.939 119.054 119.950 0.071 0.000 2.317 241 F HA 0.019 4.546 4.527 0.000 0.000 0.293 241 F C 2.528 178.331 175.800 0.006 0.000 1.085 241 F CA 0.669 58.724 58.000 0.092 0.000 1.390 241 F CB -0.585 38.561 39.000 0.243 0.000 1.077 241 F HN 0.042 nan 8.300 nan 0.000 0.517 242 V N 0.071 120.063 119.914 0.130 0.000 2.407 242 V HA -0.264 3.856 4.120 0.001 0.000 0.248 242 V C 2.416 178.538 176.094 0.046 0.000 1.055 242 V CA 2.123 64.421 62.300 -0.002 0.000 1.049 242 V CB -0.561 31.228 31.823 -0.056 0.000 0.662 242 V HN 0.224 nan 8.190 nan 0.000 0.455 243 E N 0.886 121.099 120.200 0.021 0.000 2.047 243 E HA -0.236 4.114 4.350 0.001 0.000 0.191 243 E C 2.219 178.831 176.600 0.021 0.000 0.987 243 E CA 1.783 58.184 56.400 0.001 0.000 0.799 243 E CB -0.380 29.294 29.700 -0.044 0.000 0.752 243 E HN 0.642 nan 8.360 nan 0.000 0.449 244 E N -1.190 119.015 120.200 0.009 0.000 2.160 244 E HA -0.197 4.154 4.350 0.001 0.000 0.195 244 E C 1.723 178.432 176.600 0.183 0.000 0.991 244 E CA 1.010 57.453 56.400 0.072 0.000 0.810 244 E CB -0.291 29.500 29.700 0.151 0.000 0.742 244 E HN 0.390 nan 8.360 nan 0.000 0.466 245 F N 0.926 120.913 119.950 0.062 0.000 2.456 245 F HA 0.004 4.531 4.527 0.000 0.000 0.298 245 F C 2.005 177.835 175.800 0.050 0.000 1.104 245 F CA 0.905 58.939 58.000 0.057 0.000 1.435 245 F CB 0.249 39.140 39.000 -0.181 0.000 1.078 245 F HN -0.140 nan 8.300 nan 0.000 0.546 246 K N -0.110 120.391 120.400 0.169 0.000 2.116 246 K HA -0.136 4.185 4.320 0.001 0.000 0.203 246 K C 2.265 178.870 176.600 0.008 0.000 1.052 246 K CA 0.996 57.339 56.287 0.093 0.000 0.952 246 K CB -0.131 32.407 32.500 0.062 0.000 0.729 246 K HN 0.166 nan 8.250 nan 0.000 0.446 247 R N 1.503 121.998 120.500 -0.008 0.000 2.073 247 R HA -0.116 4.225 4.340 0.001 0.000 0.234 247 R C 1.557 177.791 176.300 -0.111 0.000 1.134 247 R CA 1.659 57.734 56.100 -0.042 0.000 0.952 247 R CB 0.125 30.410 30.300 -0.025 0.000 0.850 247 R HN 0.001 nan 8.270 nan 0.000 0.433 248 K N -1.362 118.917 120.400 -0.201 0.000 2.314 248 K HA 0.007 4.328 4.320 0.001 0.000 0.198 248 K C 0.784 176.956 176.600 -0.713 0.000 1.045 248 K CA 0.573 56.609 56.287 -0.417 0.000 0.988 248 K CB 0.379 32.604 32.500 -0.459 0.000 0.783 248 K HN 0.389 nan 8.250 nan 0.000 0.484 249 H N 0.314 119.214 119.070 -0.283 0.000 2.923 249 H HA 0.179 4.736 4.556 0.001 0.000 0.268 249 H C -0.361 174.902 175.328 -0.109 0.000 1.148 249 H CA -0.124 55.755 56.048 -0.282 0.000 1.146 249 H CB 0.843 30.210 29.762 -0.658 0.000 1.607 249 H HN -0.067 nan 8.280 nan 0.000 0.566 250 K N 1.236 121.634 120.400 -0.004 0.000 3.156 250 K HA -0.212 4.109 4.320 0.001 0.000 0.266 250 K C -0.382 176.291 176.600 0.122 0.000 0.966 250 K CA 0.698 57.013 56.287 0.048 0.000 0.719 250 K CB -1.736 30.788 32.500 0.040 0.000 1.333 250 K HN 0.528 nan 8.250 nan 0.000 0.468 251 K N 0.081 120.588 120.400 0.179 0.000 2.542 251 K HA 0.232 4.552 4.320 0.001 0.000 0.259 251 K C -1.341 175.394 176.600 0.225 0.000 0.932 251 K CA -0.925 55.530 56.287 0.280 0.000 0.820 251 K CB 2.027 34.833 32.500 0.510 0.000 1.345 251 K HN -0.007 nan 8.250 nan 0.000 0.432 252 D N 3.240 123.685 120.400 0.076 0.000 2.329 252 D HA 0.202 4.842 4.640 0.001 0.000 0.232 252 D C 0.641 176.697 176.300 -0.406 0.000 1.088 252 D CA -0.617 53.332 54.000 -0.085 0.000 0.835 252 D CB 1.036 41.812 40.800 -0.040 0.000 1.078 252 D HN 0.615 nan 8.370 nan 0.000 0.495 253 I N 0.759 120.950 120.570 -0.632 0.000 3.793 253 I HA 0.031 4.202 4.170 0.001 0.000 0.315 253 I C 1.260 177.068 176.117 -0.515 0.000 1.275 253 I CA -0.253 60.435 61.300 -1.021 0.000 1.214 253 I CB 0.143 37.415 38.000 -1.215 0.000 1.018 253 I HN 0.033 nan 8.210 nan 0.000 0.439 254 S N 1.694 117.211 115.700 -0.305 0.000 2.381 254 S HA -0.224 4.246 4.470 0.001 0.000 0.230 254 S C 1.874 176.398 174.600 -0.126 0.000 1.052 254 S CA 1.789 59.885 58.200 -0.173 0.000 1.068 254 S CB -0.360 62.775 63.200 -0.108 0.000 0.918 254 S HN 0.599 nan 8.310 nan 0.000 0.448 255 Q N 0.789 120.528 119.800 -0.102 0.000 2.435 255 Q HA 0.144 4.484 4.340 0.001 0.000 0.207 255 Q C 0.392 176.377 176.000 -0.024 0.000 0.956 255 Q CA 0.236 56.012 55.803 -0.044 0.000 0.917 255 Q CB -0.525 28.208 28.738 -0.008 0.000 0.997 255 Q HN 0.413 nan 8.270 nan 0.000 0.497 256 N N 1.537 120.210 118.700 -0.044 0.000 2.500 256 N HA 0.018 4.758 4.740 0.001 0.000 0.236 256 N C 0.541 176.028 175.510 -0.039 0.000 1.022 256 N CA -0.023 53.033 53.050 0.010 0.000 0.935 256 N CB 0.586 39.145 38.487 0.119 0.000 1.147 256 N HN -0.252 nan 8.380 nan 0.000 0.512 257 K N 2.224 122.608 120.400 -0.026 0.000 2.211 257 K HA -0.031 4.289 4.320 0.001 0.000 0.203 257 K C 1.494 178.076 176.600 -0.031 0.000 1.050 257 K CA 0.388 56.655 56.287 -0.034 0.000 0.945 257 K CB 0.086 32.572 32.500 -0.023 0.000 0.732 257 K HN 0.471 nan 8.250 nan 0.000 0.451 258 R N 1.077 121.568 120.500 -0.016 0.000 2.092 258 R HA -0.006 4.334 4.340 0.001 0.000 0.231 258 R C 1.976 178.259 176.300 -0.028 0.000 1.119 258 R CA 1.404 57.495 56.100 -0.015 0.000 0.970 258 R CB -0.255 30.043 30.300 -0.003 0.000 0.864 258 R HN 0.172 nan 8.270 nan 0.000 0.440 259 A N -0.021 122.778 122.820 -0.036 0.000 1.897 259 A HA -0.070 4.251 4.320 0.001 0.000 0.215 259 A C 2.347 179.856 177.584 -0.126 0.000 1.181 259 A CA 1.311 53.301 52.037 -0.078 0.000 0.620 259 A CB -0.445 18.505 19.000 -0.084 0.000 0.821 259 A HN 0.156 nan 8.150 nan 0.000 0.443 260 V N 0.292 120.132 119.914 -0.122 0.000 2.490 260 V HA -0.208 3.912 4.120 0.001 0.000 0.250 260 V C 2.658 178.714 176.094 -0.063 0.000 1.061 260 V CA 2.024 64.256 62.300 -0.113 0.000 1.064 260 V CB -0.844 30.922 31.823 -0.095 0.000 0.670 260 V HN 0.576 nan 8.190 nan 0.000 0.461 261 R N 0.497 120.968 120.500 -0.047 0.000 2.066 261 R HA -0.108 4.232 4.340 0.001 0.000 0.232 261 R C 2.544 178.831 176.300 -0.022 0.000 1.131 261 R CA 1.535 57.619 56.100 -0.026 0.000 0.955 261 R CB -0.238 30.050 30.300 -0.020 0.000 0.851 261 R HN 0.438 nan 8.270 nan 0.000 0.432 262 R N 0.524 121.005 120.500 -0.033 0.000 2.096 262 R HA -0.153 4.187 4.340 0.001 0.000 0.240 262 R C 2.486 178.771 176.300 -0.026 0.000 1.139 262 R CA 1.611 57.694 56.100 -0.029 0.000 0.952 262 R CB -0.636 29.640 30.300 -0.039 0.000 0.854 262 R HN 0.272 nan 8.270 nan 0.000 0.436 263 L N 0.848 122.042 121.223 -0.049 0.000 1.990 263 L HA -0.271 4.069 4.340 0.001 0.000 0.213 263 L C 2.808 179.695 176.870 0.028 0.000 1.072 263 L CA 1.746 56.567 54.840 -0.031 0.000 0.755 263 L CB -0.304 41.708 42.059 -0.079 0.000 0.889 263 L HN 0.209 nan 8.230 nan 0.000 0.432 264 R N -0.530 119.986 120.500 0.026 0.000 2.096 264 R HA -0.180 4.161 4.340 0.001 0.000 0.235 264 R C 2.244 178.573 176.300 0.048 0.000 1.127 264 R CA 2.112 58.244 56.100 0.053 0.000 0.968 264 R CB -0.360 29.962 30.300 0.036 0.000 0.861 264 R HN 0.591 nan 8.270 nan 0.000 0.440 265 T N -1.740 112.829 114.554 0.025 0.000 2.777 265 T HA -0.002 4.348 4.350 0.001 0.000 0.266 265 T C 2.034 176.748 174.700 0.024 0.000 1.040 265 T CA 0.980 63.093 62.100 0.022 0.000 1.141 265 T CB -0.406 68.468 68.868 0.009 0.000 0.868 265 T HN 0.331 nan 8.240 nan 0.000 0.444 266 A N 0.916 123.747 122.820 0.018 0.000 1.877 266 A HA -0.045 4.275 4.320 0.001 0.000 0.216 266 A C 2.792 180.395 177.584 0.031 0.000 1.186 266 A CA 1.547 53.591 52.037 0.011 0.000 0.620 266 A CB -1.493 17.503 19.000 -0.005 0.000 0.822 266 A HN 0.710 nan 8.150 nan 0.000 0.443 267 C N -0.710 118.634 119.300 0.074 0.000 2.413 267 C HA -0.108 4.353 4.460 0.001 0.000 0.277 267 C C 2.636 177.672 174.990 0.077 0.000 1.265 267 C CA 1.182 60.276 59.018 0.128 0.000 1.752 267 C CB -1.218 26.652 27.740 0.216 0.000 1.998 267 C HN 0.708 nan 8.230 nan 0.000 0.489 268 E N 0.628 120.869 120.200 0.068 0.000 2.110 268 E HA -0.200 4.150 4.350 0.001 0.000 0.193 268 E C 2.332 178.948 176.600 0.026 0.000 0.988 268 E CA 1.101 57.537 56.400 0.059 0.000 0.804 268 E CB -0.091 29.645 29.700 0.061 0.000 0.745 268 E HN 0.594 nan 8.360 nan 0.000 0.458 269 R N -0.020 120.491 120.500 0.017 0.000 2.081 269 R HA -0.106 4.234 4.340 0.001 0.000 0.235 269 R C 2.399 178.688 176.300 -0.018 0.000 1.131 269 R CA 1.350 57.451 56.100 0.002 0.000 0.960 269 R CB -0.288 30.012 30.300 0.001 0.000 0.856 269 R HN 0.123 nan 8.270 nan 0.000 0.436 270 A N 1.312 124.120 122.820 -0.021 0.000 1.873 270 A HA -0.206 4.115 4.320 0.001 0.000 0.215 270 A C 2.029 179.530 177.584 -0.138 0.000 1.186 270 A CA 1.499 53.507 52.037 -0.048 0.000 0.616 270 A CB -0.444 18.556 19.000 -0.001 0.000 0.823 270 A HN 0.251 nan 8.150 nan 0.000 0.442 271 K N -0.351 119.933 120.400 -0.193 0.000 2.113 271 K HA -0.230 4.091 4.320 0.001 0.000 0.208 271 K C 2.284 178.750 176.600 -0.224 0.000 1.047 271 K CA 1.801 57.846 56.287 -0.403 0.000 0.928 271 K CB -0.192 32.167 32.500 -0.236 0.000 0.716 271 K HN 0.464 nan 8.250 nan 0.000 0.446 272 R N -0.167 120.281 120.500 -0.088 0.000 2.062 272 R HA -0.068 4.273 4.340 0.001 0.000 0.229 272 R C 2.033 178.308 176.300 -0.042 0.000 1.128 272 R CA 1.903 57.982 56.100 -0.034 0.000 0.960 272 R CB -0.317 29.982 30.300 -0.002 0.000 0.855 272 R HN 0.159 nan 8.270 nan 0.000 0.432 273 T N 1.437 115.962 114.554 -0.049 0.000 2.759 273 T HA -0.129 4.221 4.350 0.001 0.000 0.269 273 T C 1.246 175.920 174.700 -0.045 0.000 1.042 273 T CA 0.943 63.021 62.100 -0.037 0.000 1.140 273 T CB -0.117 68.731 68.868 -0.033 0.000 0.864 273 T HN 0.073 nan 8.240 nan 0.000 0.455 274 L N 1.311 122.481 121.223 -0.087 0.000 2.700 274 L HA 0.127 4.467 4.340 0.001 0.000 0.240 274 L C 2.046 178.898 176.870 -0.030 0.000 1.162 274 L CA 0.947 55.737 54.840 -0.083 0.000 0.874 274 L CB -0.776 41.156 42.059 -0.211 0.000 1.001 274 L HN 0.120 nan 8.230 nan 0.000 0.447 275 S N -2.660 113.027 115.700 -0.022 0.000 2.511 275 S HA 0.119 4.590 4.470 0.001 0.000 0.214 275 S C 1.779 176.379 174.600 -0.001 0.000 0.997 275 S CA 0.433 58.633 58.200 0.001 0.000 0.908 275 S CB 0.531 63.734 63.200 0.005 0.000 0.803 275 S HN 0.421 nan 8.310 nan 0.000 0.504 276 S N 0.620 116.318 115.700 -0.004 0.000 3.066 276 S HA 0.262 4.733 4.470 0.001 0.000 0.235 276 S C 0.868 175.468 174.600 -0.001 0.000 0.995 276 S CA -0.279 57.919 58.200 -0.003 0.000 0.835 276 S CB 0.056 63.255 63.200 -0.003 0.000 0.814 276 S HN 0.279 nan 8.310 nan 0.000 0.594 277 S N 2.101 117.800 115.700 -0.003 0.000 2.608 277 S HA 0.209 4.679 4.470 0.001 0.000 0.261 277 S C 1.203 175.807 174.600 0.006 0.000 1.314 277 S CA 0.112 58.313 58.200 0.001 0.000 0.992 277 S CB 0.780 63.979 63.200 -0.001 0.000 0.935 277 S HN 0.655 nan 8.310 nan 0.000 0.564 278 T N -1.352 113.209 114.554 0.012 0.000 3.105 278 T HA 0.234 4.585 4.350 0.001 0.000 0.253 278 T C 0.104 174.820 174.700 0.026 0.000 1.047 278 T CA -0.365 61.747 62.100 0.021 0.000 0.944 278 T CB -0.273 68.607 68.868 0.020 0.000 1.016 278 T HN 0.663 nan 8.240 nan 0.000 0.544 279 Q N -0.121 119.689 119.800 0.017 0.000 2.848 279 Q HA 0.639 4.979 4.340 0.001 0.000 0.288 279 Q C -2.390 173.617 176.000 0.012 0.000 0.907 279 Q CA -0.975 54.841 55.803 0.022 0.000 0.792 279 Q CB 1.136 29.892 28.738 0.031 0.000 1.534 279 Q HN 0.300 nan 8.270 nan 0.000 0.419 280 A N 0.728 123.559 122.820 0.019 0.000 2.564 280 A HA 0.925 5.246 4.320 0.001 0.000 0.288 280 A C -1.195 176.405 177.584 0.027 0.000 1.164 280 A CA -0.299 51.745 52.037 0.011 0.000 0.712 280 A CB 1.954 20.949 19.000 -0.009 0.000 1.303 280 A HN 0.671 nan 8.150 nan 0.000 0.418 281 S N -0.999 114.705 115.700 0.008 0.000 2.570 281 S HA 0.764 5.234 4.470 0.001 0.000 0.286 281 S C -1.513 173.060 174.600 -0.046 0.000 1.099 281 S CA -0.360 57.837 58.200 -0.006 0.000 0.913 281 S CB 1.359 64.560 63.200 0.001 0.000 1.085 281 S HN 0.533 nan 8.310 nan 0.000 0.480 282 L N 1.899 123.053 121.223 -0.115 0.000 2.386 282 L HA 0.583 4.923 4.340 0.001 0.000 0.271 282 L C -0.273 176.469 176.870 -0.214 0.000 0.993 282 L CA -0.153 54.587 54.840 -0.167 0.000 0.819 282 L CB 1.747 43.651 42.059 -0.257 0.000 1.294 282 L HN 0.682 nan 8.230 nan 0.000 0.414 283 E N 3.725 123.826 120.200 -0.165 0.000 2.220 283 E HA 0.582 4.932 4.350 0.001 0.000 0.256 283 E C -1.427 175.058 176.600 -0.191 0.000 0.881 283 E CA -0.292 55.968 56.400 -0.232 0.000 0.766 283 E CB 1.025 30.663 29.700 -0.103 0.000 1.187 283 E HN 0.519 nan 8.360 nan 0.000 0.419 284 I N 3.865 124.308 120.570 -0.212 0.000 2.495 284 I HA 0.237 4.407 4.170 0.001 0.000 0.277 284 I C -0.702 175.355 176.117 -0.100 0.000 1.045 284 I CA -0.960 60.291 61.300 -0.082 0.000 1.135 284 I CB 1.274 39.301 38.000 0.046 0.000 1.241 284 I HN 0.358 nan 8.210 nan 0.000 0.469 285 D N 4.292 124.630 120.400 -0.104 0.000 2.417 285 D HA -0.009 4.632 4.640 0.001 0.000 0.250 285 D C 0.805 177.087 176.300 -0.030 0.000 1.166 285 D CA 0.855 54.809 54.000 -0.077 0.000 0.881 285 D CB 0.975 41.747 40.800 -0.046 0.000 1.164 285 D HN 0.616 nan 8.370 nan 0.000 0.467 286 S N 1.930 117.623 115.700 -0.010 0.000 3.527 286 S HA -0.223 4.247 4.470 0.001 0.000 0.409 286 S C 0.733 175.337 174.600 0.007 0.000 0.900 286 S CA 0.164 58.366 58.200 0.003 0.000 1.320 286 S CB -1.020 62.175 63.200 -0.007 0.000 0.915 286 S HN 0.478 nan 8.310 nan 0.000 0.575 287 L N 2.503 123.742 121.223 0.025 0.000 2.270 287 L HA 0.615 4.955 4.340 0.001 0.000 0.210 287 L C 0.097 176.991 176.870 0.040 0.000 1.104 287 L CA 1.470 56.299 54.840 -0.017 0.000 0.804 287 L CB 0.193 42.198 42.059 -0.090 0.000 0.937 287 L HN 0.729 nan 8.230 nan 0.000 0.450 288 F N 0.278 120.155 119.950 -0.123 0.000 2.670 288 F HA 0.274 4.801 4.527 0.000 0.000 0.332 288 F C -0.142 175.653 175.800 -0.008 0.000 1.179 288 F CA -1.091 56.846 58.000 -0.106 0.000 1.076 288 F CB 0.569 39.430 39.000 -0.232 0.000 1.322 288 F HN 0.189 nan 8.300 nan 0.000 0.515 289 E N 3.961 123.839 120.200 -0.537 0.000 2.328 289 E HA -0.224 4.127 4.350 0.001 0.000 0.233 289 E C 1.120 177.615 176.600 -0.174 0.000 1.219 289 E CA 1.081 57.220 56.400 -0.435 0.000 0.717 289 E CB -1.277 28.063 29.700 -0.600 0.000 1.210 289 E HN 1.466 nan 8.360 nan 0.000 0.381 290 G N -0.315 108.425 108.800 -0.099 0.000 2.189 290 G HA2 -0.344 3.616 3.960 0.001 0.000 0.267 290 G HA3 -0.344 3.616 3.960 0.001 0.000 0.267 290 G C 0.396 175.294 174.900 -0.003 0.000 0.975 290 G CA 0.489 45.565 45.100 -0.040 0.000 0.644 290 G HN 0.467 nan 8.290 nan 0.000 0.537 291 I N 1.339 121.921 120.570 0.021 0.000 2.474 291 I HA 0.238 4.408 4.170 0.001 0.000 0.287 291 I C -0.335 175.824 176.117 0.070 0.000 1.048 291 I CA -0.555 60.768 61.300 0.038 0.000 1.383 291 I CB 0.708 38.719 38.000 0.019 0.000 1.412 291 I HN -0.061 nan 8.210 nan 0.000 0.531 292 D N 6.041 126.482 120.400 0.068 0.000 2.249 292 D HA 0.243 4.883 4.640 0.001 0.000 0.246 292 D C -0.699 175.620 176.300 0.032 0.000 1.114 292 D CA -0.033 53.972 54.000 0.008 0.000 0.854 292 D CB 1.409 42.224 40.800 0.024 0.000 1.132 292 D HN 0.170 nan 8.370 nan 0.000 0.461 293 F N 3.224 123.026 119.950 -0.247 0.000 2.427 293 F HA 0.392 4.919 4.527 0.001 0.000 0.346 293 F C -1.369 174.227 175.800 -0.339 0.000 1.120 293 F CA -0.914 57.022 58.000 -0.106 0.000 1.033 293 F CB 0.561 39.588 39.000 0.046 0.000 1.126 293 F HN 0.176 nan 8.300 nan 0.000 0.462 294 Y N 3.543 123.502 120.300 -0.570 0.000 2.391 294 Y HA 0.664 5.214 4.550 0.000 0.000 0.341 294 Y C -0.023 175.476 175.900 -0.669 0.000 0.965 294 Y CA -0.674 57.121 58.100 -0.509 0.000 1.067 294 Y CB 2.387 40.730 38.460 -0.196 0.000 1.199 294 Y HN 0.585 nan 8.280 nan 0.000 0.450 295 T N 0.733 115.022 114.554 -0.442 0.000 2.739 295 T HA 0.656 5.007 4.350 0.001 0.000 0.303 295 T C -1.089 173.572 174.700 -0.065 0.000 1.389 295 T CA -1.088 60.863 62.100 -0.249 0.000 1.001 295 T CB 1.879 70.549 68.868 -0.329 0.000 1.436 295 T HN 0.430 nan 8.240 nan 0.000 0.500 296 S N 0.293 116.059 115.700 0.110 0.000 2.661 296 S HA 0.890 5.360 4.470 0.001 0.000 0.285 296 S C -1.406 173.355 174.600 0.268 0.000 1.138 296 S CA -0.785 57.499 58.200 0.140 0.000 0.855 296 S CB 1.862 65.115 63.200 0.089 0.000 1.136 296 S HN 0.752 nan 8.310 nan 0.000 0.484 297 I N 1.693 122.380 120.570 0.195 0.000 2.743 297 I HA 0.370 4.540 4.170 0.001 0.000 0.292 297 I C -0.939 175.230 176.117 0.087 0.000 1.343 297 I CA -0.241 61.156 61.300 0.162 0.000 1.038 297 I CB 2.183 40.307 38.000 0.206 0.000 1.311 297 I HN 0.838 nan 8.210 nan 0.000 0.426 298 T N 2.411 117.004 114.554 0.065 0.000 2.907 298 T HA 0.365 4.715 4.350 0.001 0.000 0.284 298 T C 0.985 175.734 174.700 0.083 0.000 1.004 298 T CA -0.557 61.578 62.100 0.059 0.000 1.063 298 T CB 1.893 70.790 68.868 0.049 0.000 0.992 298 T HN 0.774 nan 8.240 nan 0.000 0.483 299 R N 2.012 122.563 120.500 0.084 0.000 2.119 299 R HA -0.172 4.169 4.340 0.001 0.000 0.246 299 R C 2.357 178.755 176.300 0.163 0.000 1.146 299 R CA 2.282 58.466 56.100 0.141 0.000 0.962 299 R CB -1.183 29.175 30.300 0.097 0.000 0.863 299 R HN 0.861 nan 8.270 nan 0.000 0.442 300 A N 0.301 123.176 122.820 0.092 0.000 1.858 300 A HA -0.177 4.144 4.320 0.001 0.000 0.216 300 A C 2.228 179.840 177.584 0.047 0.000 1.190 300 A CA 1.720 53.795 52.037 0.063 0.000 0.617 300 A CB -0.621 18.401 19.000 0.038 0.000 0.827 300 A HN 0.358 nan 8.150 nan 0.000 0.443 301 R N -1.085 119.437 120.500 0.037 0.000 2.091 301 R HA -0.141 4.200 4.340 0.001 0.000 0.238 301 R C 1.782 178.070 176.300 -0.020 0.000 1.136 301 R CA 1.800 57.887 56.100 -0.022 0.000 0.959 301 R CB -1.000 29.265 30.300 -0.058 0.000 0.856 301 R HN 0.499 nan 8.270 nan 0.000 0.437 302 F N 1.653 121.535 119.950 -0.112 0.000 2.065 302 F HA -0.227 4.300 4.527 0.001 0.000 0.298 302 F C 1.701 177.431 175.800 -0.117 0.000 1.112 302 F CA 2.217 60.150 58.000 -0.112 0.000 1.212 302 F CB -0.595 38.385 39.000 -0.033 0.000 0.975 302 F HN 0.167 nan 8.300 nan 0.000 0.476 303 E N -0.080 120.048 120.200 -0.120 0.000 2.085 303 E HA -0.237 4.113 4.350 0.001 0.000 0.194 303 E C 2.151 178.606 176.600 -0.241 0.000 0.994 303 E CA 1.642 57.934 56.400 -0.180 0.000 0.801 303 E CB -0.291 29.456 29.700 0.078 0.000 0.743 303 E HN 0.580 nan 8.360 nan 0.000 0.453 304 E N 0.688 120.803 120.200 -0.141 0.000 2.038 304 E HA -0.208 4.142 4.350 0.001 0.000 0.195 304 E C 2.202 178.689 176.600 -0.189 0.000 1.000 304 E CA 0.969 57.293 56.400 -0.126 0.000 0.803 304 E CB -0.186 29.467 29.700 -0.079 0.000 0.750 304 E HN 0.256 nan 8.360 nan 0.000 0.448 305 L N 0.050 121.138 121.223 -0.225 0.000 2.261 305 L HA -0.182 4.158 4.340 0.001 0.000 0.216 305 L C 1.925 178.611 176.870 -0.307 0.000 1.114 305 L CA 0.504 55.211 54.840 -0.222 0.000 0.777 305 L CB -0.085 41.851 42.059 -0.205 0.000 0.910 305 L HN 0.294 nan 8.230 nan 0.000 0.440 306 C N -1.380 117.592 119.300 -0.545 0.000 2.974 306 C HA 0.084 4.544 4.460 0.001 0.000 0.282 306 C C 2.607 177.158 174.990 -0.732 0.000 1.292 306 C CA 0.011 58.571 59.018 -0.763 0.000 1.710 306 C CB -0.722 26.135 27.740 -1.473 0.000 2.036 306 C HN 0.655 nan 8.230 nan 0.000 0.629 307 S N 3.598 119.047 115.700 -0.419 0.000 2.435 307 S HA -0.370 4.101 4.470 0.001 0.000 0.250 307 S C 1.654 176.192 174.600 -0.104 0.000 1.065 307 S CA 2.562 60.652 58.200 -0.185 0.000 1.243 307 S CB -0.973 62.170 63.200 -0.095 0.000 1.158 307 S HN 0.769 nan 8.310 nan 0.000 0.430 308 D N 2.564 122.911 120.400 -0.088 0.000 2.126 308 D HA -0.215 4.425 4.640 0.001 0.000 0.190 308 D C 2.241 178.538 176.300 -0.006 0.000 1.001 308 D CA 1.806 55.785 54.000 -0.034 0.000 0.841 308 D CB -0.871 39.907 40.800 -0.038 0.000 0.949 308 D HN 0.542 nan 8.370 nan 0.000 0.446 309 L N -0.410 120.791 121.223 -0.038 0.000 2.043 309 L HA -0.185 4.155 4.340 0.001 0.000 0.212 309 L C 2.979 179.984 176.870 0.225 0.000 1.075 309 L CA 1.387 56.269 54.840 0.070 0.000 0.752 309 L CB -0.596 41.538 42.059 0.124 0.000 0.891 309 L HN 0.012 nan 8.230 nan 0.000 0.432 310 F N -0.138 119.837 119.950 0.042 0.000 2.069 310 F HA -0.238 4.289 4.527 0.001 0.000 0.298 310 F C 2.757 178.541 175.800 -0.027 0.000 1.113 310 F CA 0.779 58.760 58.000 -0.032 0.000 1.214 310 F CB -0.208 38.714 39.000 -0.129 0.000 0.978 310 F HN -0.018 nan 8.300 nan 0.000 0.474 311 R N 0.177 120.786 120.500 0.182 0.000 2.237 311 R HA -0.104 4.236 4.340 0.001 0.000 0.219 311 R C 1.999 178.335 176.300 0.059 0.000 1.080 311 R CA 1.255 57.411 56.100 0.095 0.000 0.995 311 R CB -0.427 29.917 30.300 0.072 0.000 0.875 311 R HN 0.254 nan 8.270 nan 0.000 0.462 312 S N -0.311 115.422 115.700 0.057 0.000 2.603 312 S HA -0.045 4.426 4.470 0.001 0.000 0.220 312 S C 1.695 176.296 174.600 0.003 0.000 0.967 312 S CA 0.802 59.021 58.200 0.032 0.000 0.920 312 S CB -0.006 63.211 63.200 0.029 0.000 0.773 312 S HN 0.309 nan 8.310 nan 0.000 0.529 313 T N 0.411 114.932 114.554 -0.055 0.000 3.067 313 T HA 0.247 4.597 4.350 0.001 0.000 0.261 313 T C 1.618 176.351 174.700 0.055 0.000 1.110 313 T CA 0.286 62.231 62.100 -0.258 0.000 1.113 313 T CB -0.516 68.121 68.868 -0.386 0.000 0.917 313 T HN 0.372 nan 8.240 nan 0.000 0.499 314 L N 0.949 122.188 121.223 0.027 0.000 2.131 314 L HA 0.041 4.382 4.340 0.001 0.000 0.206 314 L C 2.981 179.828 176.870 -0.039 0.000 1.087 314 L CA 1.347 56.141 54.840 -0.077 0.000 0.767 314 L CB -0.614 41.319 42.059 -0.212 0.000 0.917 314 L HN 0.373 nan 8.230 nan 0.000 0.441 315 E N 1.300 121.516 120.200 0.027 0.000 2.082 315 E HA -0.288 4.062 4.350 0.001 0.000 0.215 315 E C -0.571 176.067 176.600 0.062 0.000 1.048 315 E CA 2.372 58.799 56.400 0.046 0.000 0.869 315 E CB -1.053 28.682 29.700 0.059 0.000 0.773 315 E HN 0.274 nan 8.360 nan 0.000 0.466 316 P HA -0.136 nan 4.420 nan 0.000 0.216 316 P C 1.718 179.042 177.300 0.040 0.000 1.150 316 P CA 1.337 64.484 63.100 0.079 0.000 0.837 316 P CB 0.006 31.777 31.700 0.119 0.000 0.786 317 V N 0.332 120.294 119.914 0.080 0.000 2.261 317 V HA -0.276 3.844 4.120 0.001 0.000 0.246 317 V C 2.276 178.396 176.094 0.043 0.000 1.047 317 V CA 1.952 64.294 62.300 0.071 0.000 1.015 317 V CB -1.242 30.602 31.823 0.034 0.000 0.642 317 V HN 0.194 nan 8.190 nan 0.000 0.446 318 E N 0.092 120.288 120.200 -0.008 0.000 2.058 318 E HA -0.317 4.033 4.350 0.001 0.000 0.194 318 E C 2.271 178.913 176.600 0.071 0.000 0.997 318 E CA 1.683 58.129 56.400 0.077 0.000 0.801 318 E CB -0.242 29.514 29.700 0.092 0.000 0.746 318 E HN 0.567 nan 8.360 nan 0.000 0.450 319 K N 0.966 121.394 120.400 0.046 0.000 2.032 319 K HA -0.154 4.166 4.320 0.001 0.000 0.209 319 K C 2.176 178.796 176.600 0.033 0.000 1.048 319 K CA 1.324 57.632 56.287 0.035 0.000 0.927 319 K CB -0.161 32.353 32.500 0.022 0.000 0.712 319 K HN 0.091 nan 8.250 nan 0.000 0.441 320 A N 1.146 123.984 122.820 0.031 0.000 2.019 320 A HA -0.099 4.221 4.320 0.001 0.000 0.219 320 A C 2.074 179.691 177.584 0.055 0.000 1.164 320 A CA 1.140 53.195 52.037 0.031 0.000 0.644 320 A CB -0.475 18.538 19.000 0.021 0.000 0.805 320 A HN 0.360 nan 8.150 nan 0.000 0.449 321 L N -1.367 119.903 121.223 0.077 0.000 2.109 321 L HA -0.139 4.202 4.340 0.001 0.000 0.207 321 L C 2.905 179.812 176.870 0.061 0.000 1.086 321 L CA 1.146 56.039 54.840 0.088 0.000 0.760 321 L CB -0.362 41.769 42.059 0.119 0.000 0.910 321 L HN 0.377 nan 8.230 nan 0.000 0.437 322 R N -0.193 120.338 120.500 0.052 0.000 2.057 322 R HA -0.122 4.219 4.340 0.001 0.000 0.229 322 R C 1.759 178.077 176.300 0.031 0.000 1.136 322 R CA 1.362 57.485 56.100 0.037 0.000 0.952 322 R CB -0.368 29.952 30.300 0.033 0.000 0.848 322 R HN 0.233 nan 8.270 nan 0.000 0.430 323 D N 0.426 120.843 120.400 0.028 0.000 2.311 323 D HA -0.104 4.536 4.640 0.001 0.000 0.212 323 D C 0.990 177.304 176.300 0.024 0.000 0.972 323 D CA 1.033 55.046 54.000 0.022 0.000 0.887 323 D CB 0.088 40.897 40.800 0.016 0.000 0.915 323 D HN 0.283 nan 8.370 nan 0.000 0.497 324 A N -0.075 122.764 122.820 0.033 0.000 2.430 324 A HA 0.104 4.425 4.320 0.001 0.000 0.243 324 A C 0.529 178.134 177.584 0.035 0.000 1.254 324 A CA -0.255 51.803 52.037 0.035 0.000 0.914 324 A CB -0.108 18.920 19.000 0.047 0.000 0.998 324 A HN 0.093 nan 8.150 nan 0.000 0.515 325 K N -1.209 119.209 120.400 0.031 0.000 3.156 325 K HA -0.198 4.122 4.320 0.001 0.000 0.266 325 K C -0.812 175.805 176.600 0.029 0.000 0.966 325 K CA 0.525 56.828 56.287 0.026 0.000 0.719 325 K CB -1.637 30.875 32.500 0.021 0.000 1.333 325 K HN 0.374 nan 8.250 nan 0.000 0.468 326 L N -0.130 121.115 121.223 0.037 0.000 2.309 326 L HA 0.458 4.798 4.340 0.001 0.000 0.261 326 L C -0.532 176.359 176.870 0.035 0.000 1.021 326 L CA -0.428 54.436 54.840 0.039 0.000 0.823 326 L CB 2.006 44.099 42.059 0.056 0.000 1.366 326 L HN 0.159 nan 8.230 nan 0.000 0.423 327 D N -0.826 119.587 120.400 0.022 0.000 2.362 327 D HA 0.295 4.935 4.640 0.001 0.000 0.247 327 D C 0.764 177.066 176.300 0.003 0.000 1.050 327 D CA -0.429 53.572 54.000 0.001 0.000 0.839 327 D CB 1.368 42.155 40.800 -0.021 0.000 1.283 327 D HN 0.529 nan 8.370 nan 0.000 0.477 328 K N 2.530 122.914 120.400 -0.027 0.000 2.127 328 K HA -0.309 4.012 4.320 0.001 0.000 0.212 328 K C 1.622 178.236 176.600 0.023 0.000 1.050 328 K CA 1.778 58.040 56.287 -0.041 0.000 0.929 328 K CB -0.474 31.792 32.500 -0.390 0.000 0.715 328 K HN 0.298 nan 8.250 nan 0.000 0.457 329 A N 1.038 123.831 122.820 -0.046 0.000 2.131 329 A HA -0.204 4.117 4.320 0.001 0.000 0.220 329 A C 1.881 179.433 177.584 -0.053 0.000 1.158 329 A CA 1.682 53.699 52.037 -0.033 0.000 0.665 329 A CB -0.429 18.538 19.000 -0.054 0.000 0.795 329 A HN 0.623 nan 8.150 nan 0.000 0.460 330 Q N -0.745 119.017 119.800 -0.064 0.000 2.376 330 Q HA 0.168 4.508 4.340 0.001 0.000 0.206 330 Q C -0.102 175.688 176.000 -0.349 0.000 0.921 330 Q CA -0.183 55.505 55.803 -0.191 0.000 0.911 330 Q CB 0.191 28.880 28.738 -0.082 0.000 1.032 330 Q HN 0.461 nan 8.270 nan 0.000 0.510 331 I N 2.774 123.301 120.570 -0.071 0.000 2.792 331 I HA -0.157 4.013 4.170 0.001 0.000 0.284 331 I C 1.275 177.327 176.117 -0.108 0.000 1.166 331 I CA 0.981 62.282 61.300 0.002 0.000 1.375 331 I CB -0.335 37.801 38.000 0.227 0.000 1.421 331 I HN 0.310 nan 8.210 nan 0.000 0.544 332 H N 3.982 123.080 119.070 0.047 0.000 2.395 332 H HA 0.049 4.605 4.556 0.000 0.000 0.299 332 H C -0.081 175.245 175.328 -0.003 0.000 1.070 332 H CA 0.840 56.901 56.048 0.021 0.000 1.356 332 H CB 0.463 30.231 29.762 0.010 0.000 1.401 332 H HN 0.529 nan 8.280 nan 0.000 0.524 333 D N -0.094 120.371 120.400 0.109 0.000 2.527 333 D HA 0.433 5.073 4.640 0.001 0.000 0.233 333 D C -0.638 175.641 176.300 -0.036 0.000 1.063 333 D CA -0.468 53.550 54.000 0.030 0.000 0.880 333 D CB 2.538 43.367 40.800 0.050 0.000 1.457 333 D HN -0.062 nan 8.370 nan 0.000 0.475 334 L N 1.764 122.936 121.223 -0.085 0.000 2.406 334 L HA 0.516 4.856 4.340 0.001 0.000 0.270 334 L C -0.867 175.966 176.870 -0.063 0.000 0.982 334 L CA -1.083 53.677 54.840 -0.132 0.000 0.843 334 L CB 1.517 43.399 42.059 -0.296 0.000 1.225 334 L HN 0.248 nan 8.230 nan 0.000 0.412 335 V N 2.324 122.237 119.914 -0.003 0.000 2.581 335 V HA 0.624 4.745 4.120 0.001 0.000 0.303 335 V C -0.465 175.666 176.094 0.061 0.000 1.041 335 V CA -0.655 61.658 62.300 0.022 0.000 0.907 335 V CB 2.056 33.904 31.823 0.042 0.000 0.994 335 V HN 0.538 nan 8.190 nan 0.000 0.442 336 L N 5.666 126.921 121.223 0.053 0.000 2.317 336 L HA 0.850 5.190 4.340 0.001 0.000 0.281 336 L C -0.377 176.561 176.870 0.113 0.000 1.024 336 L CA -0.887 54.020 54.840 0.111 0.000 0.810 336 L CB 1.817 43.902 42.059 0.043 0.000 1.240 336 L HN 0.807 nan 8.230 nan 0.000 0.427 337 V N -0.939 119.069 119.914 0.158 0.000 2.760 337 V HA 1.038 5.158 4.120 0.001 0.000 0.309 337 V C -0.171 176.010 176.094 0.145 0.000 1.077 337 V CA -0.475 61.895 62.300 0.116 0.000 0.910 337 V CB 1.428 33.302 31.823 0.085 0.000 1.008 337 V HN 1.013 nan 8.190 nan 0.000 0.424 338 G N 2.075 110.945 108.800 0.117 0.000 3.363 338 G HA2 0.369 4.329 3.960 0.001 0.000 0.685 338 G HA3 0.369 4.329 3.960 0.001 0.000 0.685 338 G C 0.572 175.552 174.900 0.133 0.000 1.199 338 G CA -0.212 44.966 45.100 0.130 0.000 0.946 338 G HN 1.874 nan 8.290 nan 0.000 0.558 339 G N 1.032 109.899 108.800 0.110 0.000 2.606 339 G HA2 -0.175 3.786 3.960 0.001 0.000 0.221 339 G HA3 -0.175 3.786 3.960 0.001 0.000 0.221 339 G C 1.773 176.752 174.900 0.132 0.000 1.152 339 G CA 1.754 46.917 45.100 0.105 0.000 0.765 339 G HN 1.540 nan 8.290 nan 0.000 0.595 340 S N 0.336 116.146 115.700 0.183 0.000 2.942 340 S HA 0.180 4.650 4.470 0.001 0.000 0.244 340 S C 1.680 176.407 174.600 0.211 0.000 1.011 340 S CA 0.882 59.221 58.200 0.232 0.000 1.102 340 S CB -0.257 63.165 63.200 0.370 0.000 0.812 340 S HN 0.706 nan 8.310 nan 0.000 0.486 341 T N -2.107 112.540 114.554 0.156 0.000 3.085 341 T HA 0.271 4.621 4.350 0.001 0.000 0.264 341 T C 1.223 175.934 174.700 0.019 0.000 1.019 341 T CA -0.485 61.683 62.100 0.114 0.000 0.910 341 T CB 0.136 69.102 68.868 0.163 0.000 1.059 341 T HN 0.259 nan 8.240 nan 0.000 0.542 342 R N 0.632 121.150 120.500 0.031 0.000 2.223 342 R HA 0.376 4.716 4.340 0.001 0.000 0.198 342 R C 0.397 176.684 176.300 -0.021 0.000 0.984 342 R CA -0.003 56.099 56.100 0.004 0.000 1.018 342 R CB -0.105 30.210 30.300 0.025 0.000 0.945 342 R HN 0.405 nan 8.270 nan 0.000 0.479 343 I N 3.809 124.365 120.570 -0.024 0.000 2.872 343 I HA -0.068 4.102 4.170 0.001 0.000 0.287 343 I C -1.518 174.510 176.117 -0.149 0.000 1.197 343 I CA -1.056 60.210 61.300 -0.057 0.000 1.390 343 I CB 0.421 38.355 38.000 -0.110 0.000 1.400 343 I HN -0.155 nan 8.210 nan 0.000 0.544 344 P HA -0.276 nan 4.420 nan 0.000 0.216 344 P C 1.589 178.770 177.300 -0.198 0.000 1.167 344 P CA 1.321 64.354 63.100 -0.112 0.000 0.914 344 P CB 0.154 31.822 31.700 -0.054 0.000 0.793 345 K N -0.329 119.909 120.400 -0.271 0.000 2.218 345 K HA -0.122 4.198 4.320 0.001 0.000 0.205 345 K C 1.719 177.973 176.600 -0.576 0.000 1.046 345 K CA 1.259 57.301 56.287 -0.408 0.000 0.933 345 K CB -1.137 31.067 32.500 -0.493 0.000 0.728 345 K HN -0.041 nan 8.250 nan 0.000 0.454 346 V N 0.610 120.145 119.914 -0.633 0.000 2.283 346 V HA -0.228 3.892 4.120 0.001 0.000 0.243 346 V C 2.180 178.066 176.094 -0.347 0.000 1.039 346 V CA 1.926 63.914 62.300 -0.520 0.000 1.016 346 V CB -0.446 31.140 31.823 -0.395 0.000 0.650 346 V HN 0.410 nan 8.190 nan 0.000 0.449 347 Q N -0.517 119.114 119.800 -0.282 0.000 2.226 347 Q HA -0.188 4.152 4.340 0.001 0.000 0.204 347 Q C 2.294 178.195 176.000 -0.165 0.000 0.975 347 Q CA 0.946 56.609 55.803 -0.232 0.000 0.866 347 Q CB -0.166 28.470 28.738 -0.170 0.000 0.915 347 Q HN 0.343 nan 8.270 nan 0.000 0.440 348 K N 0.808 121.116 120.400 -0.154 0.000 2.062 348 K HA -0.050 4.271 4.320 0.001 0.000 0.205 348 K C 1.948 178.513 176.600 -0.058 0.000 1.051 348 K CA 0.712 56.944 56.287 -0.092 0.000 0.941 348 K CB -0.179 32.267 32.500 -0.089 0.000 0.719 348 K HN 0.189 nan 8.250 nan 0.000 0.440 349 L N 0.859 122.024 121.223 -0.097 0.000 2.046 349 L HA -0.196 4.144 4.340 0.001 0.000 0.208 349 L C 2.478 179.374 176.870 0.044 0.000 1.077 349 L CA 1.083 55.905 54.840 -0.029 0.000 0.747 349 L CB -0.990 41.028 42.059 -0.070 0.000 0.896 349 L HN 0.162 nan 8.230 nan 0.000 0.432 350 L N -0.007 121.197 121.223 -0.032 0.000 1.994 350 L HA -0.240 4.100 4.340 0.001 0.000 0.208 350 L C 2.706 179.726 176.870 0.249 0.000 1.071 350 L CA 1.759 56.628 54.840 0.049 0.000 0.745 350 L CB -0.661 41.238 42.059 -0.266 0.000 0.892 350 L HN 0.279 nan 8.230 nan 0.000 0.431 351 Q N -0.948 118.902 119.800 0.084 0.000 2.096 351 Q HA -0.257 4.083 4.340 0.001 0.000 0.204 351 Q C 1.720 177.828 176.000 0.180 0.000 0.982 351 Q CA 2.086 57.955 55.803 0.110 0.000 0.850 351 Q CB -0.060 28.686 28.738 0.012 0.000 0.901 351 Q HN 0.546 nan 8.270 nan 0.000 0.422 352 D N -0.371 120.112 120.400 0.139 0.000 2.144 352 D HA -0.142 4.498 4.640 0.001 0.000 0.199 352 D C 1.398 177.784 176.300 0.144 0.000 0.984 352 D CA 0.679 54.746 54.000 0.111 0.000 0.834 352 D CB -0.310 40.535 40.800 0.076 0.000 0.955 352 D HN 0.244 nan 8.370 nan 0.000 0.465 353 F N 0.469 120.458 119.950 0.064 0.000 2.069 353 F HA -0.179 4.348 4.527 0.000 0.000 0.298 353 F C 1.298 176.993 175.800 -0.173 0.000 1.113 353 F CA 1.221 59.186 58.000 -0.058 0.000 1.214 353 F CB -0.295 38.663 39.000 -0.070 0.000 0.978 353 F HN -0.144 nan 8.300 nan 0.000 0.474 354 F N 1.562 121.570 119.950 0.097 0.000 2.757 354 F HA 0.177 4.705 4.527 0.001 0.000 0.292 354 F C 0.735 176.510 175.800 -0.041 0.000 1.204 354 F CA -0.302 57.696 58.000 -0.004 0.000 1.417 354 F CB -1.644 37.402 39.000 0.076 0.000 1.001 354 F HN -0.039 nan 8.300 nan 0.000 0.508 355 N N 1.811 120.535 118.700 0.040 0.000 2.701 355 N HA -0.195 4.545 4.740 0.001 0.000 0.257 355 N C 0.653 176.191 175.510 0.046 0.000 0.969 355 N CA 1.320 54.379 53.050 0.015 0.000 0.786 355 N CB -0.910 37.554 38.487 -0.040 0.000 0.917 355 N HN 0.723 nan 8.380 nan 0.000 0.541 356 G N 0.000 108.847 108.800 0.079 0.000 5.446 356 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 356 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 356 G CA 0.000 45.131 45.100 0.052 0.000 0.502 356 G HN 0.000 nan 8.290 nan 0.000 0.925