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 1la1_1_A DATA FIRST_RESID 188 DATA SEQUENCE DVVEGMQFDR GYLSPYFINK PETGAVELES PFILLADKKI SNIREMLPVL DATA SEQUENCE EAVAKAGKPL LIIAEDVEGE ALATLVVNTM RGIVKVAAVK APGFGDRRKA DATA SEQUENCE MLQDIATLTG GTVISEEIGM ELEKATLEDL GQAKRVVINK DTTTIIDGVG DATA SEQUENCE EEAAIQGRVA QIRQQIEEAT SDYDREKLQE RVAKLAGGVA VI 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 188 D HA 0.000 nan 4.640 nan 0.000 0.175 188 D C 0.000 176.301 176.300 0.001 0.000 2.045 188 D CA 0.000 54.000 54.000 0.000 0.000 0.868 188 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 189 V N 1.219 121.133 119.914 0.001 0.000 2.928 189 V HA 0.123 4.244 4.120 0.001 0.000 0.307 189 V C -0.253 175.842 176.094 0.001 0.000 1.105 189 V CA 0.292 62.593 62.300 0.001 0.000 1.223 189 V CB 0.910 32.733 31.823 0.000 0.000 0.930 189 V HN 0.344 nan 8.190 nan 0.000 0.499 190 V N 6.083 125.999 119.914 0.003 0.000 2.406 190 V HA 0.318 4.439 4.120 0.001 0.000 0.272 190 V C 0.257 176.353 176.094 0.003 0.000 1.043 190 V CA -0.307 61.995 62.300 0.004 0.000 0.915 190 V CB 1.234 33.062 31.823 0.008 0.000 0.988 190 V HN 0.974 nan 8.190 nan 0.000 0.466 191 E N 3.920 124.121 120.200 0.000 0.000 1.998 191 E HA 0.525 4.875 4.350 0.001 0.000 0.257 191 E C 0.483 177.081 176.600 -0.003 0.000 1.038 191 E CA 0.438 56.836 56.400 -0.003 0.000 0.869 191 E CB 0.413 30.110 29.700 -0.006 0.000 1.135 191 E HN 1.048 nan 8.360 nan 0.000 0.430 192 G N 3.234 112.035 108.800 0.001 0.000 2.755 192 G HA2 -0.291 3.670 3.960 0.001 0.000 0.686 192 G HA3 -0.291 3.670 3.960 0.001 0.000 0.686 192 G C -0.238 174.671 174.900 0.014 0.000 1.427 192 G CA -0.363 44.739 45.100 0.004 0.000 0.873 192 G HN 0.521 nan 8.290 nan 0.000 0.580 193 M N 1.445 121.064 119.600 0.031 0.000 2.146 193 M HA 0.543 5.023 4.480 0.001 0.000 0.352 193 M C 0.161 176.500 176.300 0.065 0.000 1.343 193 M CA -0.188 55.149 55.300 0.062 0.000 1.115 193 M CB 0.567 33.221 32.600 0.089 0.000 1.657 193 M HN 0.724 nan 8.290 nan 0.000 0.471 194 Q N 5.669 125.505 119.800 0.059 0.000 2.353 194 Q HA 0.636 4.976 4.340 0.001 0.000 0.268 194 Q C -1.930 174.124 176.000 0.090 0.000 1.045 194 Q CA -0.805 54.995 55.803 -0.006 0.000 0.811 194 Q CB 1.794 30.508 28.738 -0.039 0.000 1.305 194 Q HN 0.762 nan 8.270 nan 0.000 0.447 195 F N 0.545 120.480 119.950 -0.024 0.000 2.603 195 F HA 0.479 5.006 4.527 0.000 0.000 0.317 195 F C -0.229 175.549 175.800 -0.037 0.000 1.066 195 F CA -1.215 56.766 58.000 -0.032 0.000 0.941 195 F CB 0.910 39.887 39.000 -0.039 0.000 1.291 195 F HN 0.486 nan 8.300 nan 0.000 0.472 196 D N 0.747 121.260 120.400 0.188 0.000 2.870 196 D HA 0.149 4.790 4.640 0.001 0.000 0.241 196 D C -0.339 175.999 176.300 0.064 0.000 1.234 196 D CA -0.081 53.958 54.000 0.064 0.000 0.844 196 D CB -0.330 40.507 40.800 0.061 0.000 1.051 196 D HN 0.320 nan 8.370 nan 0.000 0.469 197 R N -0.029 120.509 120.500 0.064 0.000 2.575 197 R HA 0.689 5.030 4.340 0.001 0.000 0.293 197 R C 0.294 176.534 176.300 -0.100 0.000 0.983 197 R CA -0.715 55.415 56.100 0.051 0.000 0.887 197 R CB 2.136 32.572 30.300 0.227 0.000 1.184 197 R HN 0.226 nan 8.270 nan 0.000 0.445 198 G N 0.978 109.704 108.800 -0.124 0.000 2.753 198 G HA2 0.428 4.389 3.960 0.001 0.000 0.285 198 G HA3 0.428 4.389 3.960 0.001 0.000 0.285 198 G C -0.750 174.081 174.900 -0.116 0.000 1.344 198 G CA -0.582 44.379 45.100 -0.230 0.000 1.050 198 G HN 0.451 nan 8.290 nan 0.000 0.532 199 Y N -0.960 119.373 120.300 0.055 0.000 2.702 199 Y HA 0.297 4.847 4.550 0.001 0.000 0.336 199 Y C 1.181 177.178 175.900 0.162 0.000 1.235 199 Y CA -0.897 57.292 58.100 0.148 0.000 1.492 199 Y CB 0.367 38.947 38.460 0.199 0.000 1.308 199 Y HN 0.173 nan 8.280 nan 0.000 0.589 200 L N 1.780 123.288 121.223 0.476 0.000 2.554 200 L HA 0.101 4.441 4.340 0.001 0.000 0.226 200 L C 0.695 177.736 176.870 0.285 0.000 1.137 200 L CA 0.750 55.800 54.840 0.349 0.000 0.863 200 L CB -0.080 42.181 42.059 0.338 0.000 0.985 200 L HN 0.792 nan 8.230 nan 0.000 0.451 201 S N -1.246 114.599 115.700 0.242 0.000 2.533 201 S HA 0.372 4.843 4.470 0.001 0.000 0.271 201 S C -2.211 172.126 174.600 -0.438 0.000 1.143 201 S CA -1.021 57.072 58.200 -0.177 0.000 0.891 201 S CB 1.822 64.661 63.200 -0.602 0.000 1.105 201 S HN -0.201 nan 8.310 nan 0.000 0.468 202 P HA 0.001 nan 4.420 nan 0.000 0.230 202 P C 0.504 177.329 177.300 -0.792 0.000 1.158 202 P CA 0.750 63.325 63.100 -0.875 0.000 0.769 202 P CB -0.209 31.138 31.700 -0.589 0.000 0.807 203 Y N -2.058 117.961 120.300 -0.469 0.000 2.529 203 Y HA 0.079 4.630 4.550 0.001 0.000 0.290 203 Y C 1.639 177.354 175.900 -0.308 0.000 1.177 203 Y CA 0.077 57.957 58.100 -0.367 0.000 1.305 203 Y CB -0.656 37.600 38.460 -0.339 0.000 1.047 203 Y HN -0.166 nan 8.280 nan 0.000 0.522 204 F N -0.433 119.452 119.950 -0.109 0.000 2.664 204 F HA 0.116 4.645 4.527 0.002 0.000 0.296 204 F C 0.977 176.715 175.800 -0.104 0.000 1.125 204 F CA -0.740 57.223 58.000 -0.061 0.000 1.444 204 F CB -0.462 38.520 39.000 -0.030 0.000 1.114 204 F HN -0.140 nan 8.300 nan 0.000 0.576 205 I N 2.404 122.922 120.570 -0.087 0.000 2.741 205 I HA -0.175 3.995 4.170 0.001 0.000 0.288 205 I C 1.057 177.171 176.117 -0.006 0.000 1.192 205 I CA 0.887 62.134 61.300 -0.087 0.000 1.426 205 I CB 0.155 38.036 38.000 -0.198 0.000 1.367 205 I HN 0.352 nan 8.210 nan 0.000 0.563 206 N N 4.374 123.086 118.700 0.020 0.000 2.197 206 N HA 0.123 4.864 4.740 0.001 0.000 0.228 206 N C -0.398 175.122 175.510 0.016 0.000 1.212 206 N CA -0.485 52.581 53.050 0.025 0.000 0.883 206 N CB 0.629 39.138 38.487 0.037 0.000 1.107 206 N HN 0.288 nan 8.380 nan 0.000 0.519 207 K N 1.643 122.050 120.400 0.012 0.000 2.753 207 K HA 0.278 4.598 4.320 0.001 0.000 0.185 207 K C -2.005 174.598 176.600 0.006 0.000 1.071 207 K CA -1.917 54.376 56.287 0.011 0.000 0.999 207 K CB 1.785 34.294 32.500 0.015 0.000 1.244 207 K HN 0.013 nan 8.250 nan 0.000 0.594 208 P HA -0.138 nan 4.420 nan 0.000 0.218 208 P C 0.637 177.937 177.300 -0.001 0.000 1.148 208 P CA 1.174 64.270 63.100 -0.006 0.000 0.822 208 P CB 0.542 32.239 31.700 -0.005 0.000 0.784 209 E N -0.537 119.665 120.200 0.003 0.000 2.204 209 E HA -0.075 4.275 4.350 0.001 0.000 0.194 209 E C 1.426 178.030 176.600 0.007 0.000 0.989 209 E CA 1.660 58.062 56.400 0.004 0.000 0.824 209 E CB -0.391 29.311 29.700 0.004 0.000 0.756 209 E HN 0.423 nan 8.360 nan 0.000 0.477 210 T N -3.535 111.026 114.554 0.011 0.000 3.054 210 T HA 0.320 4.670 4.350 0.001 0.000 0.255 210 T C 1.363 176.081 174.700 0.030 0.000 1.035 210 T CA 0.173 62.283 62.100 0.017 0.000 0.941 210 T CB 0.923 69.800 68.868 0.015 0.000 1.026 210 T HN 0.198 nan 8.240 nan 0.000 0.533 211 G N 1.153 109.972 108.800 0.030 0.000 2.176 211 G HA2 0.095 4.056 3.960 0.001 0.000 0.252 211 G HA3 0.095 4.056 3.960 0.001 0.000 0.252 211 G C 0.122 175.087 174.900 0.109 0.000 1.024 211 G CA -0.078 45.054 45.100 0.053 0.000 0.755 211 G HN 1.183 nan 8.290 nan 0.000 0.507 212 A N -1.203 121.663 122.820 0.077 0.000 2.386 212 A HA 0.916 5.236 4.320 0.001 0.000 0.308 212 A C -0.060 177.569 177.584 0.075 0.000 1.128 212 A CA -0.277 51.824 52.037 0.106 0.000 0.789 212 A CB 1.970 21.009 19.000 0.065 0.000 1.325 212 A HN 1.228 nan 8.150 nan 0.000 0.437 213 V N 1.259 121.237 119.914 0.107 0.000 2.407 213 V HA 0.382 4.503 4.120 0.001 0.000 0.278 213 V C -0.189 175.931 176.094 0.043 0.000 1.037 213 V CA -0.233 62.113 62.300 0.077 0.000 0.900 213 V CB 0.876 32.764 31.823 0.108 0.000 0.983 213 V HN 0.869 nan 8.190 nan 0.000 0.459 214 E N 5.234 125.450 120.200 0.026 0.000 2.185 214 E HA 0.558 4.908 4.350 0.001 0.000 0.261 214 E C -1.338 175.264 176.600 0.003 0.000 0.879 214 E CA -0.514 55.892 56.400 0.009 0.000 0.756 214 E CB 2.221 31.925 29.700 0.006 0.000 1.152 214 E HN 0.538 nan 8.360 nan 0.000 0.416 215 L N 2.677 123.896 121.223 -0.007 0.000 2.322 215 L HA 0.416 4.756 4.340 0.001 0.000 0.281 215 L C 0.019 176.873 176.870 -0.025 0.000 1.014 215 L CA -0.927 53.905 54.840 -0.014 0.000 0.815 215 L CB 1.422 43.471 42.059 -0.018 0.000 1.247 215 L HN 0.350 nan 8.230 nan 0.000 0.421 216 E N 1.696 121.879 120.200 -0.030 0.000 2.156 216 E HA 0.119 4.469 4.350 0.001 0.000 0.279 216 E C 0.294 176.854 176.600 -0.068 0.000 0.965 216 E CA -0.256 56.119 56.400 -0.041 0.000 0.789 216 E CB 1.737 31.419 29.700 -0.032 0.000 1.098 216 E HN 0.616 nan 8.360 nan 0.000 0.397 217 S N 2.793 118.441 115.700 -0.086 0.000 3.614 217 S HA -0.112 4.358 4.470 0.001 0.000 0.360 217 S C -2.233 172.239 174.600 -0.213 0.000 1.023 217 S CA 0.034 58.148 58.200 -0.143 0.000 1.114 217 S CB -0.901 62.216 63.200 -0.138 0.000 0.907 217 S HN 0.330 nan 8.310 nan 0.000 0.470 218 P HA 0.369 nan 4.420 nan 0.000 0.274 218 P C 0.165 177.338 177.300 -0.212 0.000 1.231 218 P CA -0.439 62.575 63.100 -0.144 0.000 0.790 218 P CB 0.296 31.969 31.700 -0.045 0.000 0.951 219 F N 0.950 120.896 119.950 -0.007 0.000 2.382 219 F HA 0.375 4.902 4.527 0.000 0.000 0.331 219 F C 0.996 176.792 175.800 -0.008 0.000 1.121 219 F CA -0.060 57.937 58.000 -0.006 0.000 1.183 219 F CB 0.434 39.430 39.000 -0.007 0.000 1.207 219 F HN 0.067 nan 8.300 nan 0.000 0.555 220 I N 4.138 124.837 120.570 0.215 0.000 2.468 220 I HA 0.210 4.380 4.170 0.001 0.000 0.284 220 I C -1.288 174.880 176.117 0.084 0.000 1.038 220 I CA -0.864 60.503 61.300 0.111 0.000 1.083 220 I CB 1.745 39.794 38.000 0.082 0.000 1.223 220 I HN 0.262 nan 8.210 nan 0.000 0.443 221 L N 8.364 129.618 121.223 0.052 0.000 2.265 221 L HA 0.509 4.850 4.340 0.001 0.000 0.288 221 L C -1.028 175.850 176.870 0.013 0.000 1.058 221 L CA 0.175 55.028 54.840 0.022 0.000 0.809 221 L CB 0.620 42.683 42.059 0.007 0.000 1.179 221 L HN 0.438 nan 8.230 nan 0.000 0.429 222 L N 6.225 127.449 121.223 0.003 0.000 2.296 222 L HA 0.876 5.217 4.340 0.001 0.000 0.286 222 L C -0.116 176.744 176.870 -0.017 0.000 1.023 222 L CA -0.430 54.402 54.840 -0.012 0.000 0.812 222 L CB 1.433 43.480 42.059 -0.019 0.000 1.223 222 L HN 0.811 nan 8.230 nan 0.000 0.421 223 A N 1.483 124.291 122.820 -0.021 0.000 2.455 223 A HA 0.495 4.816 4.320 0.001 0.000 0.300 223 A C -0.357 177.214 177.584 -0.022 0.000 1.040 223 A CA -0.625 51.401 52.037 -0.018 0.000 0.697 223 A CB 1.249 20.243 19.000 -0.009 0.000 1.265 223 A HN 0.770 nan 8.150 nan 0.000 0.407 224 D N 1.078 121.465 120.400 -0.020 0.000 2.352 224 D HA 0.124 4.765 4.640 0.001 0.000 0.236 224 D C 0.193 176.486 176.300 -0.011 0.000 1.148 224 D CA 0.110 54.097 54.000 -0.022 0.000 0.844 224 D CB -0.290 40.498 40.800 -0.020 0.000 0.933 224 D HN 0.619 nan 8.370 nan 0.000 0.507 225 K N -1.342 119.054 120.400 -0.006 0.000 2.439 225 K HA 0.482 4.803 4.320 0.001 0.000 0.260 225 K C -0.605 176.000 176.600 0.009 0.000 1.032 225 K CA -1.136 55.153 56.287 0.003 0.000 0.882 225 K CB 1.568 34.070 32.500 0.004 0.000 1.420 225 K HN -0.322 nan 8.250 nan 0.000 0.455 226 K N 1.338 121.747 120.400 0.015 0.000 2.258 226 K HA 0.324 4.644 4.320 0.001 0.000 0.284 226 K C -0.458 176.155 176.600 0.022 0.000 1.051 226 K CA -0.351 55.950 56.287 0.023 0.000 0.923 226 K CB 0.791 33.308 32.500 0.027 0.000 1.046 226 K HN 0.502 nan 8.250 nan 0.000 0.474 227 I N 2.533 123.119 120.570 0.027 0.000 2.304 227 I HA -0.026 4.145 4.170 0.001 0.000 0.291 227 I C 1.053 177.190 176.117 0.034 0.000 1.018 227 I CA 0.133 61.449 61.300 0.027 0.000 1.260 227 I CB 1.136 39.152 38.000 0.027 0.000 1.390 227 I HN 0.729 nan 8.210 nan 0.000 0.475 228 S N 2.977 118.694 115.700 0.029 0.000 2.651 228 S HA 0.118 4.588 4.470 0.001 0.000 0.259 228 S C 0.477 175.093 174.600 0.027 0.000 1.073 228 S CA -0.398 57.821 58.200 0.031 0.000 1.090 228 S CB 0.137 63.354 63.200 0.028 0.000 1.042 228 S HN 0.587 nan 8.310 nan 0.000 0.581 229 N N 1.814 120.527 118.700 0.021 0.000 2.420 229 N HA 0.271 5.011 4.740 0.001 0.000 0.249 229 N C 0.537 176.057 175.510 0.017 0.000 1.033 229 N CA -0.265 52.795 53.050 0.017 0.000 0.944 229 N CB 1.135 39.630 38.487 0.012 0.000 1.113 229 N HN 0.233 nan 8.380 nan 0.000 0.502 230 I N 4.781 125.362 120.570 0.019 0.000 2.394 230 I HA -0.090 4.081 4.170 0.001 0.000 0.251 230 I C 1.973 178.098 176.117 0.013 0.000 1.136 230 I CA 1.309 62.621 61.300 0.020 0.000 1.425 230 I CB -0.003 38.010 38.000 0.021 0.000 1.079 230 I HN 0.523 nan 8.210 nan 0.000 0.425 231 R N 0.004 120.509 120.500 0.010 0.000 2.189 231 R HA -0.159 4.182 4.340 0.001 0.000 0.223 231 R C 2.117 178.419 176.300 0.003 0.000 1.092 231 R CA 1.216 57.320 56.100 0.006 0.000 0.989 231 R CB -0.263 30.040 30.300 0.004 0.000 0.876 231 R HN 0.519 nan 8.270 nan 0.000 0.457 232 E N -0.015 120.188 120.200 0.004 0.000 2.274 232 E HA -0.116 4.234 4.350 0.001 0.000 0.194 232 E C 1.391 177.990 176.600 -0.001 0.000 0.996 232 E CA 0.687 57.088 56.400 0.002 0.000 0.840 232 E CB 0.288 29.990 29.700 0.004 0.000 0.772 232 E HN 0.160 nan 8.360 nan 0.000 0.491 233 M N 0.313 119.915 119.600 0.003 0.000 2.509 233 M HA 0.046 4.527 4.480 0.001 0.000 0.250 233 M C 1.892 178.189 176.300 -0.005 0.000 1.132 233 M CA 0.367 55.667 55.300 -0.000 0.000 1.080 233 M CB -0.120 32.485 32.600 0.008 0.000 1.408 233 M HN 0.206 nan 8.290 nan 0.000 0.484 234 L N 0.295 121.516 121.223 -0.003 0.000 2.013 234 L HA -0.207 4.134 4.340 0.001 0.000 0.212 234 L C -0.424 176.438 176.870 -0.014 0.000 1.073 234 L CA 1.682 56.518 54.840 -0.006 0.000 0.753 234 L CB -2.524 39.532 42.059 -0.004 0.000 0.890 234 L HN 0.176 nan 8.230 nan 0.000 0.432 235 P HA -0.129 nan 4.420 nan 0.000 0.215 235 P C 2.060 179.335 177.300 -0.041 0.000 1.157 235 P CA 1.139 64.222 63.100 -0.028 0.000 0.868 235 P CB 0.071 31.754 31.700 -0.028 0.000 0.788 236 V N -0.556 119.334 119.914 -0.041 0.000 2.295 236 V HA -0.222 3.898 4.120 0.001 0.000 0.246 236 V C 2.437 178.501 176.094 -0.051 0.000 1.049 236 V CA 1.651 63.917 62.300 -0.058 0.000 1.024 236 V CB -1.227 30.567 31.823 -0.048 0.000 0.648 236 V HN 0.059 nan 8.190 nan 0.000 0.447 237 L N -0.450 120.757 121.223 -0.026 0.000 2.079 237 L HA -0.222 4.118 4.340 0.001 0.000 0.210 237 L C 2.530 179.391 176.870 -0.015 0.000 1.081 237 L CA 1.703 56.535 54.840 -0.012 0.000 0.752 237 L CB -0.602 41.458 42.059 0.001 0.000 0.896 237 L HN 0.409 nan 8.230 nan 0.000 0.433 238 E N 0.059 120.246 120.200 -0.021 0.000 2.047 238 E HA -0.203 4.148 4.350 0.001 0.000 0.191 238 E C 2.345 178.925 176.600 -0.034 0.000 0.987 238 E CA 1.130 57.518 56.400 -0.021 0.000 0.799 238 E CB -0.189 29.498 29.700 -0.020 0.000 0.752 238 E HN 0.491 nan 8.360 nan 0.000 0.449 239 A N 0.880 123.663 122.820 -0.062 0.000 1.908 239 A HA -0.165 4.155 4.320 0.001 0.000 0.218 239 A C 2.491 180.008 177.584 -0.111 0.000 1.181 239 A CA 1.246 53.223 52.037 -0.100 0.000 0.627 239 A CB -0.733 18.172 19.000 -0.157 0.000 0.818 239 A HN 0.136 nan 8.150 nan 0.000 0.445 240 V N -0.279 119.575 119.914 -0.099 0.000 2.343 240 V HA -0.237 3.883 4.120 0.001 0.000 0.247 240 V C 3.062 179.188 176.094 0.054 0.000 1.051 240 V CA 1.932 64.219 62.300 -0.022 0.000 1.036 240 V CB -1.060 30.778 31.823 0.024 0.000 0.654 240 V HN 0.628 nan 8.190 nan 0.000 0.451 241 A N 1.051 123.887 122.820 0.027 0.000 1.940 241 A HA -0.280 4.040 4.320 0.001 0.000 0.219 241 A C 2.182 179.787 177.584 0.035 0.000 1.176 241 A CA 2.327 54.384 52.037 0.034 0.000 0.631 241 A CB -0.435 18.577 19.000 0.019 0.000 0.814 241 A HN 0.766 nan 8.150 nan 0.000 0.446 242 K N -0.199 120.213 120.400 0.020 0.000 2.062 242 K HA 0.221 4.541 4.320 0.001 0.000 0.205 242 K C 1.849 178.477 176.600 0.047 0.000 1.051 242 K CA 1.380 57.679 56.287 0.021 0.000 0.941 242 K CB -0.620 31.881 32.500 0.003 0.000 0.719 242 K HN 0.203 nan 8.250 nan 0.000 0.440 243 A N 0.980 123.845 122.820 0.074 0.000 2.178 243 A HA 0.152 4.473 4.320 0.001 0.000 0.218 243 A C 1.788 179.460 177.584 0.147 0.000 1.157 243 A CA 0.923 53.050 52.037 0.151 0.000 0.689 243 A CB -1.145 18.025 19.000 0.285 0.000 0.787 243 A HN 0.711 nan 8.150 nan 0.000 0.465 244 G N -1.271 107.595 108.800 0.110 0.000 2.176 244 G HA2 -0.233 3.727 3.960 0.001 0.000 0.252 244 G HA3 -0.233 3.727 3.960 0.001 0.000 0.252 244 G C -0.031 174.915 174.900 0.076 0.000 1.024 244 G CA 0.670 45.816 45.100 0.077 0.000 0.755 244 G HN 0.442 nan 8.290 nan 0.000 0.507 245 K N 0.305 120.782 120.400 0.129 0.000 2.318 245 K HA 0.576 4.896 4.320 0.001 0.000 0.249 245 K C -2.205 174.460 176.600 0.107 0.000 0.942 245 K CA -2.100 54.234 56.287 0.078 0.000 0.808 245 K CB 2.472 34.961 32.500 -0.020 0.000 1.189 245 K HN 0.113 nan 8.250 nan 0.000 0.428 246 P HA 0.171 nan 4.420 nan 0.000 0.272 246 P C -0.731 176.615 177.300 0.075 0.000 1.240 246 P CA -0.597 62.530 63.100 0.045 0.000 0.791 246 P CB 0.707 32.413 31.700 0.009 0.000 0.978 247 L N 1.905 123.159 121.223 0.053 0.000 2.362 247 L HA 0.530 4.871 4.340 0.001 0.000 0.275 247 L C -1.185 175.679 176.870 -0.009 0.000 0.998 247 L CA -0.971 53.904 54.840 0.058 0.000 0.820 247 L CB 1.517 43.609 42.059 0.055 0.000 1.270 247 L HN 0.200 nan 8.230 nan 0.000 0.415 248 L N 6.068 127.295 121.223 0.007 0.000 2.282 248 L HA 0.629 4.970 4.340 0.001 0.000 0.288 248 L C -1.007 175.858 176.870 -0.009 0.000 1.033 248 L CA 0.047 54.873 54.840 -0.025 0.000 0.807 248 L CB 1.084 43.146 42.059 0.004 0.000 1.209 248 L HN 0.589 nan 8.230 nan 0.000 0.423 249 I N 6.332 126.875 120.570 -0.045 0.000 2.353 249 I HA 0.366 4.537 4.170 0.001 0.000 0.293 249 I C -0.497 175.630 176.117 0.017 0.000 0.992 249 I CA -0.256 61.035 61.300 -0.015 0.000 1.268 249 I CB 1.281 39.262 38.000 -0.032 0.000 1.387 249 I HN 0.533 nan 8.210 nan 0.000 0.478 250 I N 6.275 126.861 120.570 0.027 0.000 2.411 250 I HA 0.639 4.810 4.170 0.001 0.000 0.284 250 I C -0.093 176.023 176.117 -0.001 0.000 1.012 250 I CA -0.109 61.213 61.300 0.037 0.000 1.119 250 I CB 1.506 39.524 38.000 0.029 0.000 1.261 250 I HN 0.662 nan 8.210 nan 0.000 0.448 251 A N 4.488 127.310 122.820 0.004 0.000 2.564 251 A HA 0.460 4.781 4.320 0.001 0.000 0.288 251 A C 0.667 178.246 177.584 -0.008 0.000 1.164 251 A CA -0.533 51.501 52.037 -0.005 0.000 0.712 251 A CB 1.514 20.520 19.000 0.009 0.000 1.303 251 A HN 0.724 nan 8.150 nan 0.000 0.418 252 E N -0.588 119.607 120.200 -0.008 0.000 2.110 252 E HA -0.135 4.215 4.350 0.001 0.000 0.193 252 E C -0.294 176.316 176.600 0.018 0.000 0.988 252 E CA 1.622 58.019 56.400 -0.005 0.000 0.804 252 E CB 0.143 29.846 29.700 0.003 0.000 0.745 252 E HN 0.582 nan 8.360 nan 0.000 0.458 253 D N -1.928 118.490 120.400 0.030 0.000 2.653 253 D HA 0.228 4.868 4.640 0.001 0.000 0.258 253 D C -1.892 174.440 176.300 0.054 0.000 1.252 253 D CA -0.549 53.480 54.000 0.049 0.000 0.777 253 D CB 2.188 43.019 40.800 0.052 0.000 1.339 253 D HN -0.135 nan 8.370 nan 0.000 0.422 254 V N 2.257 122.216 119.914 0.076 0.000 2.482 254 V HA 0.569 4.690 4.120 0.001 0.000 0.295 254 V C -0.123 176.029 176.094 0.096 0.000 1.026 254 V CA -0.536 61.814 62.300 0.084 0.000 0.856 254 V CB 1.412 33.296 31.823 0.102 0.000 1.001 254 V HN 0.615 nan 8.190 nan 0.000 0.424 255 E N 3.346 123.592 120.200 0.076 0.000 2.442 255 E HA 0.809 5.160 4.350 0.001 0.000 0.271 255 E C 0.510 177.145 176.600 0.057 0.000 1.002 255 E CA -0.327 56.114 56.400 0.068 0.000 0.864 255 E CB 1.652 31.387 29.700 0.057 0.000 1.573 255 E HN 0.998 nan 8.360 nan 0.000 0.456 256 G N 1.083 109.911 108.800 0.047 0.000 2.614 256 G HA2 -0.483 3.478 3.960 0.001 0.000 0.303 256 G HA3 -0.483 3.478 3.960 0.001 0.000 0.303 256 G C 0.815 175.737 174.900 0.037 0.000 1.270 256 G CA 0.922 46.044 45.100 0.037 0.000 0.988 256 G HN 0.829 nan 8.290 nan 0.000 0.551 257 E N 0.336 120.554 120.200 0.030 0.000 2.077 257 E HA 0.006 4.357 4.350 0.001 0.000 0.193 257 E C 3.000 179.622 176.600 0.037 0.000 0.989 257 E CA 1.823 58.240 56.400 0.027 0.000 0.800 257 E CB -0.420 29.293 29.700 0.021 0.000 0.746 257 E HN 0.816 nan 8.360 nan 0.000 0.452 258 A N 1.064 123.909 122.820 0.043 0.000 1.865 258 A HA -0.198 4.123 4.320 0.001 0.000 0.217 258 A C 2.155 179.787 177.584 0.079 0.000 1.191 258 A CA 1.485 53.554 52.037 0.053 0.000 0.623 258 A CB -0.816 18.214 19.000 0.050 0.000 0.826 258 A HN 0.381 nan 8.150 nan 0.000 0.444 259 L N -0.251 121.026 121.223 0.090 0.000 2.046 259 L HA -0.085 4.255 4.340 0.001 0.000 0.208 259 L C 2.679 179.613 176.870 0.106 0.000 1.077 259 L CA 2.319 57.238 54.840 0.132 0.000 0.747 259 L CB -0.761 41.373 42.059 0.125 0.000 0.896 259 L HN 0.357 nan 8.230 nan 0.000 0.432 260 A N -1.676 121.180 122.820 0.061 0.000 1.902 260 A HA -0.196 4.125 4.320 0.001 0.000 0.217 260 A C 2.257 179.857 177.584 0.027 0.000 1.181 260 A CA 2.287 54.341 52.037 0.028 0.000 0.623 260 A CB -1.182 17.826 19.000 0.015 0.000 0.818 260 A HN 0.525 nan 8.150 nan 0.000 0.443 261 T N 0.519 115.098 114.554 0.041 0.000 2.777 261 T HA -0.043 4.308 4.350 0.001 0.000 0.266 261 T C 1.809 176.546 174.700 0.063 0.000 1.040 261 T CA 1.363 63.485 62.100 0.037 0.000 1.141 261 T CB -0.373 68.516 68.868 0.035 0.000 0.868 261 T HN 0.369 nan 8.240 nan 0.000 0.444 262 L N 0.681 121.969 121.223 0.110 0.000 2.046 262 L HA -0.088 4.252 4.340 0.001 0.000 0.208 262 L C 2.657 179.662 176.870 0.226 0.000 1.077 262 L CA 0.893 55.841 54.840 0.181 0.000 0.747 262 L CB -0.766 41.438 42.059 0.241 0.000 0.896 262 L HN 0.146 nan 8.230 nan 0.000 0.432 263 V N -0.669 119.331 119.914 0.142 0.000 2.270 263 V HA -0.236 3.884 4.120 0.001 0.000 0.245 263 V C 2.441 178.506 176.094 -0.048 0.000 1.043 263 V CA 1.510 63.802 62.300 -0.014 0.000 1.014 263 V CB -0.141 31.608 31.823 -0.124 0.000 0.645 263 V HN 0.160 nan 8.190 nan 0.000 0.447 264 V N 0.620 120.501 119.914 -0.054 0.000 2.255 264 V HA -0.332 3.789 4.120 0.001 0.000 0.247 264 V C 2.041 178.116 176.094 -0.033 0.000 1.051 264 V CA 2.668 64.921 62.300 -0.077 0.000 1.018 264 V CB -1.038 30.749 31.823 -0.060 0.000 0.641 264 V HN 0.641 nan 8.190 nan 0.000 0.445 265 N N -0.780 117.927 118.700 0.011 0.000 2.381 265 N HA -0.138 4.603 4.740 0.001 0.000 0.182 265 N C 1.735 177.272 175.510 0.044 0.000 1.025 265 N CA 1.413 54.478 53.050 0.025 0.000 0.888 265 N CB -0.091 38.418 38.487 0.037 0.000 0.965 265 N HN 0.467 nan 8.380 nan 0.000 0.438 266 T N 1.014 115.615 114.554 0.078 0.000 2.770 266 T HA -0.020 4.331 4.350 0.001 0.000 0.263 266 T C 1.943 176.676 174.700 0.056 0.000 1.039 266 T CA 0.844 63.008 62.100 0.107 0.000 1.142 266 T CB -0.053 68.955 68.868 0.233 0.000 0.868 266 T HN 0.193 nan 8.240 nan 0.000 0.435 267 M N 0.763 120.367 119.600 0.007 0.000 2.149 267 M HA -0.081 4.400 4.480 0.001 0.000 0.261 267 M C 2.285 178.573 176.300 -0.021 0.000 1.064 267 M CA 1.593 56.875 55.300 -0.030 0.000 1.102 267 M CB -0.406 32.115 32.600 -0.132 0.000 1.369 267 M HN 0.097 nan 8.290 nan 0.000 0.408 268 R N -0.038 120.450 120.500 -0.019 0.000 2.276 268 R HA 0.057 4.398 4.340 0.001 0.000 0.203 268 R C 1.270 177.572 176.300 0.003 0.000 1.017 268 R CA 0.654 56.747 56.100 -0.013 0.000 1.010 268 R CB -0.190 30.102 30.300 -0.014 0.000 0.900 268 R HN 0.620 nan 8.270 nan 0.000 0.469 269 G N 0.955 109.765 108.800 0.015 0.000 2.136 269 G HA2 -0.261 3.700 3.960 0.001 0.000 0.242 269 G HA3 -0.261 3.700 3.960 0.001 0.000 0.242 269 G C 0.668 175.581 174.900 0.021 0.000 0.989 269 G CA 0.157 45.270 45.100 0.021 0.000 0.682 269 G HN 0.330 nan 8.290 nan 0.000 0.522 270 I N -0.313 120.270 120.570 0.022 0.000 2.584 270 I HA 0.118 4.288 4.170 0.001 0.000 0.255 270 I C 1.511 177.645 176.117 0.028 0.000 1.145 270 I CA 1.465 62.777 61.300 0.021 0.000 1.462 270 I CB 0.037 38.047 38.000 0.016 0.000 1.102 270 I HN 0.326 nan 8.210 nan 0.000 0.433 271 V N -2.770 117.168 119.914 0.039 0.000 3.126 271 V HA 0.571 4.692 4.120 0.001 0.000 0.314 271 V C -0.623 175.502 176.094 0.052 0.000 1.138 271 V CA -0.942 61.385 62.300 0.044 0.000 1.034 271 V CB 2.229 34.080 31.823 0.048 0.000 1.075 271 V HN -0.114 nan 8.190 nan 0.000 0.442 272 K N 1.639 122.067 120.400 0.045 0.000 2.575 272 K HA 0.758 5.079 4.320 0.001 0.000 0.236 272 K C -1.535 175.077 176.600 0.020 0.000 0.976 272 K CA -0.141 56.171 56.287 0.041 0.000 0.985 272 K CB 1.327 33.848 32.500 0.035 0.000 1.198 272 K HN 0.738 nan 8.250 nan 0.000 0.464 273 V N 0.527 120.443 119.914 0.003 0.000 3.049 273 V HA 0.816 4.937 4.120 0.001 0.000 0.309 273 V C -0.922 174.978 176.094 -0.323 0.000 1.148 273 V CA -1.158 61.079 62.300 -0.104 0.000 0.990 273 V CB 2.190 33.969 31.823 -0.073 0.000 1.039 273 V HN 0.689 nan 8.190 nan 0.000 0.430 274 A N 1.719 124.246 122.820 -0.490 0.000 2.539 274 A HA 1.037 5.358 4.320 0.001 0.000 0.296 274 A C -0.779 176.365 177.584 -0.733 0.000 1.073 274 A CA -0.171 51.298 52.037 -0.946 0.000 0.700 274 A CB 2.016 20.797 19.000 -0.366 0.000 1.296 274 A HN 1.866 nan 8.150 nan 0.000 0.405 275 A N 0.465 122.818 122.820 -0.778 0.000 2.414 275 A HA 0.859 5.179 4.320 0.001 0.000 0.306 275 A C -0.467 177.144 177.584 0.044 0.000 1.054 275 A CA -0.063 51.853 52.037 -0.202 0.000 0.724 275 A CB 1.356 20.321 19.000 -0.059 0.000 1.267 275 A HN 2.360 nan 8.150 nan 0.000 0.418 276 V N -0.729 119.233 119.914 0.079 0.000 3.049 276 V HA 0.663 4.783 4.120 0.001 0.000 0.309 276 V C -0.660 175.511 176.094 0.129 0.000 1.148 276 V CA -1.221 61.160 62.300 0.136 0.000 0.990 276 V CB 1.622 33.539 31.823 0.157 0.000 1.039 276 V HN 0.845 nan 8.190 nan 0.000 0.430 277 K N 2.296 122.769 120.400 0.123 0.000 2.270 277 K HA 0.681 5.001 4.320 0.001 0.000 0.276 277 K C 0.436 177.064 176.600 0.046 0.000 1.023 277 K CA 0.300 56.630 56.287 0.072 0.000 0.955 277 K CB 1.344 33.873 32.500 0.050 0.000 0.975 277 K HN 1.152 nan 8.250 nan 0.000 0.471 278 A N 4.946 127.730 122.820 -0.059 0.000 2.511 278 A HA 0.145 4.466 4.320 0.001 0.000 0.242 278 A C -1.947 175.484 177.584 -0.255 0.000 1.069 278 A CA -0.936 50.977 52.037 -0.207 0.000 0.763 278 A CB -0.484 18.407 19.000 -0.181 0.000 1.001 278 A HN 0.473 nan 8.150 nan 0.000 0.498 279 P HA 0.448 nan 4.420 nan 0.000 0.274 279 P C 0.543 177.616 177.300 -0.378 0.000 1.237 279 P CA 1.231 64.154 63.100 -0.293 0.000 0.793 279 P CB 0.713 32.271 31.700 -0.237 0.000 0.977 280 G N 0.177 108.669 108.800 -0.513 0.000 2.796 280 G HA2 -0.080 3.881 3.960 0.001 0.000 0.571 280 G HA3 -0.080 3.881 3.960 0.001 0.000 0.571 280 G C -1.358 172.997 174.900 -0.908 0.000 1.370 280 G CA -0.772 43.992 45.100 -0.561 0.000 0.856 280 G HN 0.405 nan 8.290 nan 0.000 0.538 281 F N 0.170 120.109 119.950 -0.019 0.000 2.613 281 F HA 0.665 5.193 4.527 0.002 0.000 0.314 281 F C 1.267 177.056 175.800 -0.018 0.000 1.075 281 F CA 0.587 58.577 58.000 -0.017 0.000 0.945 281 F CB 1.622 40.614 39.000 -0.014 0.000 1.310 281 F HN 1.888 nan 8.300 nan 0.000 0.467 282 G N 1.579 110.491 108.800 0.185 0.000 2.634 282 G HA2 -0.341 3.620 3.960 0.001 0.000 0.309 282 G HA3 -0.341 3.620 3.960 0.001 0.000 0.309 282 G C 0.584 175.510 174.900 0.043 0.000 1.265 282 G CA 0.753 45.908 45.100 0.091 0.000 0.998 282 G HN 0.642 nan 8.290 nan 0.000 0.551 283 D N 0.148 120.567 120.400 0.031 0.000 2.219 283 D HA -0.018 4.623 4.640 0.001 0.000 0.205 283 D C 2.357 178.656 176.300 -0.002 0.000 0.970 283 D CA 1.064 55.071 54.000 0.011 0.000 0.851 283 D CB -0.153 40.654 40.800 0.011 0.000 0.943 283 D HN 0.458 nan 8.370 nan 0.000 0.488 284 R N 0.821 121.326 120.500 0.007 0.000 2.092 284 R HA -0.031 4.309 4.340 0.001 0.000 0.231 284 R C 2.257 178.523 176.300 -0.055 0.000 1.119 284 R CA 0.702 56.795 56.100 -0.012 0.000 0.970 284 R CB 0.095 30.402 30.300 0.011 0.000 0.864 284 R HN 0.006 nan 8.270 nan 0.000 0.440 285 R N 0.927 121.384 120.500 -0.071 0.000 2.091 285 R HA -0.160 4.180 4.340 0.001 0.000 0.238 285 R C 1.630 177.867 176.300 -0.106 0.000 1.136 285 R CA 1.949 57.971 56.100 -0.129 0.000 0.959 285 R CB -0.002 30.214 30.300 -0.140 0.000 0.856 285 R HN 0.190 nan 8.270 nan 0.000 0.437 286 K N -0.109 120.252 120.400 -0.065 0.000 2.097 286 K HA -0.045 4.276 4.320 0.001 0.000 0.205 286 K C 2.160 178.726 176.600 -0.057 0.000 1.050 286 K CA 1.234 57.488 56.287 -0.055 0.000 0.938 286 K CB -0.130 32.350 32.500 -0.032 0.000 0.718 286 K HN 0.202 nan 8.250 nan 0.000 0.442 287 A N 1.551 124.341 122.820 -0.050 0.000 1.877 287 A HA -0.129 4.191 4.320 0.001 0.000 0.216 287 A C 2.152 179.698 177.584 -0.062 0.000 1.186 287 A CA 1.482 53.493 52.037 -0.043 0.000 0.620 287 A CB -0.451 18.532 19.000 -0.029 0.000 0.822 287 A HN 0.177 nan 8.150 nan 0.000 0.443 288 M N -1.320 118.226 119.600 -0.089 0.000 2.319 288 M HA -0.027 4.453 4.480 0.001 0.000 0.265 288 M C 1.987 178.193 176.300 -0.156 0.000 1.068 288 M CA 0.691 55.917 55.300 -0.123 0.000 1.118 288 M CB -0.196 32.306 32.600 -0.163 0.000 1.395 288 M HN 0.394 nan 8.290 nan 0.000 0.435 289 L N 0.488 121.622 121.223 -0.148 0.000 2.056 289 L HA -0.185 4.155 4.340 0.001 0.000 0.207 289 L C 2.480 179.297 176.870 -0.088 0.000 1.078 289 L CA 1.938 56.695 54.840 -0.138 0.000 0.749 289 L CB -0.744 41.248 42.059 -0.112 0.000 0.901 289 L HN 0.242 nan 8.230 nan 0.000 0.433 290 Q N -0.428 119.333 119.800 -0.065 0.000 2.119 290 Q HA -0.188 4.153 4.340 0.001 0.000 0.201 290 Q C 1.760 177.737 176.000 -0.037 0.000 0.972 290 Q CA 1.731 57.509 55.803 -0.042 0.000 0.847 290 Q CB -0.301 28.417 28.738 -0.032 0.000 0.903 290 Q HN 0.474 nan 8.270 nan 0.000 0.433 291 D N -0.176 120.196 120.400 -0.045 0.000 2.133 291 D HA -0.171 4.470 4.640 0.001 0.000 0.195 291 D C 1.780 178.063 176.300 -0.029 0.000 0.997 291 D CA 1.443 55.423 54.000 -0.034 0.000 0.840 291 D CB -0.182 40.595 40.800 -0.039 0.000 0.947 291 D HN 0.390 nan 8.370 nan 0.000 0.452 292 I N 0.840 121.381 120.570 -0.048 0.000 2.252 292 I HA -0.226 3.945 4.170 0.001 0.000 0.245 292 I C 2.472 178.583 176.117 -0.010 0.000 1.102 292 I CA 0.900 62.183 61.300 -0.028 0.000 1.385 292 I CB -0.245 37.717 38.000 -0.063 0.000 1.064 292 I HN -0.075 nan 8.210 nan 0.000 0.414 293 A N 0.723 123.531 122.820 -0.020 0.000 1.865 293 A HA -0.242 4.078 4.320 0.001 0.000 0.217 293 A C 2.413 179.998 177.584 0.002 0.000 1.191 293 A CA 2.724 54.758 52.037 -0.006 0.000 0.623 293 A CB -1.259 17.734 19.000 -0.012 0.000 0.826 293 A HN 0.393 nan 8.150 nan 0.000 0.444 294 T N 0.039 114.591 114.554 -0.003 0.000 2.684 294 T HA -0.162 4.188 4.350 0.001 0.000 0.267 294 T C 1.843 176.547 174.700 0.006 0.000 1.036 294 T CA 1.565 63.665 62.100 0.001 0.000 1.148 294 T CB -0.435 68.431 68.868 -0.003 0.000 0.863 294 T HN 0.349 nan 8.240 nan 0.000 0.436 295 L N 1.767 122.994 121.223 0.007 0.000 2.131 295 L HA -0.064 4.277 4.340 0.001 0.000 0.210 295 L C 2.209 179.088 176.870 0.015 0.000 1.092 295 L CA 1.934 56.781 54.840 0.012 0.000 0.759 295 L CB -0.660 41.409 42.059 0.017 0.000 0.903 295 L HN 0.420 nan 8.230 nan 0.000 0.435 296 T N -4.559 110.007 114.554 0.019 0.000 3.085 296 T HA 0.423 4.774 4.350 0.001 0.000 0.264 296 T C 1.260 175.979 174.700 0.033 0.000 1.019 296 T CA 0.109 62.224 62.100 0.026 0.000 0.910 296 T CB 0.090 68.978 68.868 0.035 0.000 1.059 296 T HN 0.543 nan 8.240 nan 0.000 0.542 297 G N 0.410 109.226 108.800 0.026 0.000 2.153 297 G HA2 -0.049 3.911 3.960 0.001 0.000 0.252 297 G HA3 -0.049 3.911 3.960 0.001 0.000 0.252 297 G C 0.403 175.325 174.900 0.037 0.000 0.994 297 G CA -0.144 44.975 45.100 0.031 0.000 0.698 297 G HN 1.063 nan 8.290 nan 0.000 0.521 298 G N -1.684 107.136 108.800 0.033 0.000 2.552 298 G HA2 0.710 4.671 3.960 0.001 0.000 0.318 298 G HA3 0.710 4.671 3.960 0.001 0.000 0.318 298 G C -0.473 174.435 174.900 0.013 0.000 1.240 298 G CA 0.239 45.358 45.100 0.031 0.000 1.002 298 G HN 0.589 nan 8.290 nan 0.000 0.493 299 T N 0.274 114.832 114.554 0.007 0.000 2.812 299 T HA 0.389 4.740 4.350 0.001 0.000 0.282 299 T C 0.113 174.809 174.700 -0.007 0.000 0.990 299 T CA -0.269 61.830 62.100 -0.002 0.000 0.960 299 T CB 1.659 70.525 68.868 -0.004 0.000 0.948 299 T HN 0.342 nan 8.240 nan 0.000 0.438 300 V N 4.636 124.543 119.914 -0.012 0.000 2.599 300 V HA 0.060 4.181 4.120 0.001 0.000 0.300 300 V C 0.470 176.555 176.094 -0.015 0.000 1.034 300 V CA -0.227 62.062 62.300 -0.017 0.000 1.115 300 V CB 0.071 31.880 31.823 -0.024 0.000 0.934 300 V HN 0.673 nan 8.190 nan 0.000 0.485 301 I N 4.801 125.362 120.570 -0.015 0.000 2.294 301 I HA 0.174 4.344 4.170 0.001 0.000 0.295 301 I C 0.555 176.664 176.117 -0.013 0.000 1.098 301 I CA 0.751 62.043 61.300 -0.013 0.000 1.277 301 I CB 0.592 38.584 38.000 -0.013 0.000 1.434 301 I HN 0.635 nan 8.210 nan 0.000 0.498 302 S N 5.614 121.307 115.700 -0.012 0.000 2.448 302 S HA 0.253 4.723 4.470 0.001 0.000 0.320 302 S C 1.186 175.782 174.600 -0.008 0.000 1.071 302 S CA -0.702 57.491 58.200 -0.011 0.000 1.113 302 S CB 0.688 63.881 63.200 -0.012 0.000 0.972 302 S HN 0.674 nan 8.310 nan 0.000 0.465 303 E N 3.148 123.345 120.200 -0.006 0.000 2.274 303 E HA -0.155 4.196 4.350 0.001 0.000 0.194 303 E C 1.401 177.999 176.600 -0.003 0.000 0.996 303 E CA 0.829 57.227 56.400 -0.004 0.000 0.840 303 E CB -0.209 29.490 29.700 -0.002 0.000 0.772 303 E HN 0.844 nan 8.360 nan 0.000 0.491 304 E N 1.778 121.975 120.200 -0.004 0.000 2.267 304 E HA -0.182 4.169 4.350 0.001 0.000 0.197 304 E C 1.847 178.445 176.600 -0.003 0.000 0.998 304 E CA 1.475 57.874 56.400 -0.003 0.000 0.830 304 E CB -0.152 29.546 29.700 -0.004 0.000 0.751 304 E HN 0.703 nan 8.360 nan 0.000 0.491 305 I N -5.112 115.455 120.570 -0.005 0.000 4.009 305 I HA 0.494 4.665 4.170 0.001 0.000 0.331 305 I C 0.987 177.102 176.117 -0.004 0.000 1.462 305 I CA 0.260 61.557 61.300 -0.004 0.000 1.117 305 I CB 0.872 38.869 38.000 -0.005 0.000 1.091 305 I HN 0.132 nan 8.210 nan 0.000 0.410 306 G N 1.940 110.738 108.800 -0.004 0.000 2.157 306 G HA2 -0.245 3.716 3.960 0.001 0.000 0.248 306 G HA3 -0.245 3.716 3.960 0.001 0.000 0.248 306 G C 0.148 175.045 174.900 -0.005 0.000 0.979 306 G CA 0.065 45.163 45.100 -0.004 0.000 0.650 306 G HN 0.402 nan 8.290 nan 0.000 0.529 307 M N 0.923 120.519 119.600 -0.006 0.000 2.245 307 M HA 0.315 4.795 4.480 0.001 0.000 0.344 307 M C 0.147 176.443 176.300 -0.007 0.000 1.170 307 M CA 0.526 55.822 55.300 -0.008 0.000 1.135 307 M CB 0.438 33.032 32.600 -0.009 0.000 1.574 307 M HN 0.045 nan 8.290 nan 0.000 0.452 308 E N 2.534 122.729 120.200 -0.008 0.000 2.151 308 E HA 0.112 4.462 4.350 0.001 0.000 0.275 308 E C 0.291 176.885 176.600 -0.010 0.000 0.936 308 E CA -0.471 55.924 56.400 -0.008 0.000 0.777 308 E CB 1.841 31.536 29.700 -0.008 0.000 1.108 308 E HN 0.591 nan 8.360 nan 0.000 0.401 309 L N 4.043 125.260 121.223 -0.009 0.000 2.081 309 L HA -0.205 4.135 4.340 0.001 0.000 0.212 309 L C 1.971 178.832 176.870 -0.014 0.000 1.080 309 L CA 2.161 56.994 54.840 -0.011 0.000 0.754 309 L CB -0.385 41.670 42.059 -0.007 0.000 0.893 309 L HN 0.708 nan 8.230 nan 0.000 0.433 310 E N -0.698 119.496 120.200 -0.011 0.000 2.265 310 E HA -0.207 4.144 4.350 0.001 0.000 0.196 310 E C 0.876 177.466 176.600 -0.016 0.000 0.996 310 E CA 0.869 57.261 56.400 -0.012 0.000 0.832 310 E CB 0.061 29.756 29.700 -0.009 0.000 0.756 310 E HN 0.425 nan 8.360 nan 0.000 0.491 311 K N 0.479 120.869 120.400 -0.017 0.000 2.410 311 K HA 0.258 4.579 4.320 0.001 0.000 0.200 311 K C 0.133 176.717 176.600 -0.026 0.000 1.023 311 K CA 0.295 56.570 56.287 -0.020 0.000 1.149 311 K CB 0.512 33.003 32.500 -0.016 0.000 0.859 311 K HN 0.123 nan 8.250 nan 0.000 0.514 312 A N 1.831 124.634 122.820 -0.029 0.000 2.425 312 A HA 0.317 4.638 4.320 0.001 0.000 0.249 312 A C 0.671 178.223 177.584 -0.053 0.000 1.084 312 A CA -0.047 51.968 52.037 -0.037 0.000 0.781 312 A CB 0.071 19.050 19.000 -0.036 0.000 1.019 312 A HN 0.354 nan 8.150 nan 0.000 0.490 313 T N -0.130 114.387 114.554 -0.061 0.000 2.919 313 T HA 0.457 4.808 4.350 0.001 0.000 0.282 313 T C 1.003 175.626 174.700 -0.129 0.000 1.020 313 T CA -0.347 61.703 62.100 -0.083 0.000 0.994 313 T CB 0.552 69.381 68.868 -0.064 0.000 1.180 313 T HN 0.485 nan 8.240 nan 0.000 0.566 314 L N 1.103 122.220 121.223 -0.178 0.000 2.042 314 L HA -0.042 4.299 4.340 0.001 0.000 0.210 314 L C 2.574 179.329 176.870 -0.193 0.000 1.076 314 L CA 2.000 56.654 54.840 -0.310 0.000 0.749 314 L CB -1.088 40.768 42.059 -0.337 0.000 0.893 314 L HN 0.876 nan 8.230 nan 0.000 0.432 315 E N -0.870 119.276 120.200 -0.091 0.000 2.171 315 E HA -0.242 4.109 4.350 0.001 0.000 0.197 315 E C 1.655 178.246 176.600 -0.014 0.000 0.997 315 E CA 1.385 57.769 56.400 -0.027 0.000 0.810 315 E CB -0.379 29.310 29.700 -0.017 0.000 0.738 315 E HN 0.574 nan 8.360 nan 0.000 0.467 316 D N 0.626 121.006 120.400 -0.034 0.000 2.269 316 D HA -0.027 4.613 4.640 0.001 0.000 0.208 316 D C 0.574 176.873 176.300 -0.002 0.000 0.963 316 D CA 0.481 54.471 54.000 -0.018 0.000 0.864 316 D CB 0.085 40.868 40.800 -0.027 0.000 0.936 316 D HN 0.181 nan 8.370 nan 0.000 0.505 317 L N 1.216 122.432 121.223 -0.010 0.000 2.416 317 L HA 0.231 4.571 4.340 0.001 0.000 0.272 317 L C 1.365 178.314 176.870 0.131 0.000 1.161 317 L CA -0.446 54.425 54.840 0.051 0.000 0.845 317 L CB 0.734 42.799 42.059 0.011 0.000 1.119 317 L HN -0.115 nan 8.230 nan 0.000 0.464 318 G N 2.478 111.351 108.800 0.121 0.000 2.599 318 G HA2 0.452 4.413 3.960 0.001 0.000 0.264 318 G HA3 0.452 4.413 3.960 0.001 0.000 0.264 318 G C -0.712 174.274 174.900 0.144 0.000 1.200 318 G CA -0.327 44.840 45.100 0.111 0.000 0.896 318 G HN 0.662 nan 8.290 nan 0.000 0.536 319 Q N -1.349 118.492 119.800 0.069 0.000 2.416 319 Q HA 0.630 4.970 4.340 0.001 0.000 0.281 319 Q C -0.801 175.179 176.000 -0.032 0.000 1.067 319 Q CA -0.810 54.981 55.803 -0.021 0.000 0.809 319 Q CB 2.636 31.318 28.738 -0.092 0.000 1.418 319 Q HN 0.856 nan 8.270 nan 0.000 0.411 320 A N 0.821 123.603 122.820 -0.064 0.000 2.594 320 A HA 0.483 4.803 4.320 0.001 0.000 0.291 320 A C -0.243 177.303 177.584 -0.063 0.000 1.105 320 A CA -0.551 51.461 52.037 -0.043 0.000 0.694 320 A CB 1.475 20.465 19.000 -0.016 0.000 1.291 320 A HN 0.618 nan 8.150 nan 0.000 0.410 321 K N 0.602 120.974 120.400 -0.046 0.000 2.057 321 K HA -0.084 4.236 4.320 0.001 0.000 0.207 321 K C 0.769 177.340 176.600 -0.047 0.000 1.049 321 K CA 2.382 58.640 56.287 -0.048 0.000 0.931 321 K CB -0.131 32.350 32.500 -0.033 0.000 0.714 321 K HN 0.829 nan 8.250 nan 0.000 0.440 322 R N -2.603 117.875 120.500 -0.036 0.000 2.728 322 R HA 0.512 4.852 4.340 0.001 0.000 0.274 322 R C -1.605 174.680 176.300 -0.025 0.000 1.030 322 R CA -0.994 55.086 56.100 -0.033 0.000 0.876 322 R CB 0.967 31.250 30.300 -0.028 0.000 1.259 322 R HN -0.162 nan 8.270 nan 0.000 0.468 323 V N 0.816 120.715 119.914 -0.025 0.000 2.841 323 V HA 0.592 4.713 4.120 0.001 0.000 0.310 323 V C -1.002 175.075 176.094 -0.027 0.000 1.090 323 V CA -0.757 61.528 62.300 -0.026 0.000 0.930 323 V CB 2.318 34.130 31.823 -0.019 0.000 1.014 323 V HN 0.574 nan 8.190 nan 0.000 0.425 324 V N 5.396 125.285 119.914 -0.041 0.000 2.525 324 V HA 0.586 4.707 4.120 0.001 0.000 0.299 324 V C -0.647 175.416 176.094 -0.052 0.000 1.034 324 V CA -0.340 61.941 62.300 -0.031 0.000 0.863 324 V CB 1.814 33.618 31.823 -0.030 0.000 0.999 324 V HN 0.690 nan 8.190 nan 0.000 0.423 325 I N 5.035 125.601 120.570 -0.007 0.000 2.569 325 I HA 0.641 4.811 4.170 0.001 0.000 0.296 325 I C -0.413 175.747 176.117 0.073 0.000 1.028 325 I CA -0.459 60.842 61.300 0.000 0.000 1.082 325 I CB 2.346 40.386 38.000 0.066 0.000 1.264 325 I HN 0.859 nan 8.210 nan 0.000 0.429 326 N N 3.630 122.315 118.700 -0.025 0.000 3.278 326 N HA 0.318 5.059 4.740 0.001 0.000 0.307 326 N C 0.207 175.454 175.510 -0.439 0.000 1.551 326 N CA -1.019 52.027 53.050 -0.008 0.000 0.794 326 N CB 0.690 39.167 38.487 -0.016 0.000 1.770 326 N HN 0.402 nan 8.380 nan 0.000 0.612 327 K N -1.049 119.038 120.400 -0.522 0.000 2.113 327 K HA -0.120 4.200 4.320 0.001 0.000 0.208 327 K C -0.219 176.078 176.600 -0.505 0.000 1.047 327 K CA 1.968 57.745 56.287 -0.850 0.000 0.928 327 K CB -0.193 32.100 32.500 -0.345 0.000 0.716 327 K HN 0.541 nan 8.250 nan 0.000 0.446 328 D N -0.516 119.714 120.400 -0.284 0.000 2.417 328 D HA 0.000 4.641 4.640 0.001 0.000 0.207 328 D C 0.518 176.719 176.300 -0.166 0.000 1.075 328 D CA 0.484 54.375 54.000 -0.182 0.000 0.851 328 D CB 0.973 41.706 40.800 -0.111 0.000 0.976 328 D HN 0.334 nan 8.370 nan 0.000 0.505 329 T N -2.083 112.350 114.554 -0.202 0.000 2.843 329 T HA 0.543 4.894 4.350 0.001 0.000 0.302 329 T C -0.674 173.826 174.700 -0.333 0.000 1.232 329 T CA -0.602 61.352 62.100 -0.244 0.000 1.009 329 T CB 2.500 71.259 68.868 -0.182 0.000 1.254 329 T HN -0.280 nan 8.240 nan 0.000 0.504 330 T N 1.722 115.927 114.554 -0.582 0.000 2.848 330 T HA 0.678 5.028 4.350 0.001 0.000 0.285 330 T C -0.874 173.509 174.700 -0.527 0.000 0.995 330 T CA -0.576 61.147 62.100 -0.628 0.000 0.970 330 T CB 1.683 69.931 68.868 -1.033 0.000 0.976 330 T HN 0.815 nan 8.240 nan 0.000 0.441 331 T N 3.579 117.975 114.554 -0.263 0.000 2.847 331 T HA 0.515 4.866 4.350 0.001 0.000 0.291 331 T C -0.060 174.597 174.700 -0.071 0.000 0.998 331 T CA -0.492 61.524 62.100 -0.139 0.000 0.967 331 T CB 0.446 69.260 68.868 -0.091 0.000 0.954 331 T HN 0.436 nan 8.240 nan 0.000 0.441 332 I N 4.191 124.752 120.570 -0.014 0.000 2.331 332 I HA 0.456 4.626 4.170 0.001 0.000 0.292 332 I C -0.298 175.825 176.117 0.010 0.000 0.998 332 I CA -0.654 60.657 61.300 0.019 0.000 1.267 332 I CB 1.029 39.074 38.000 0.075 0.000 1.386 332 I HN 0.456 nan 8.210 nan 0.000 0.476 333 I N 5.417 125.986 120.570 -0.002 0.000 2.433 333 I HA 0.256 4.427 4.170 0.001 0.000 0.292 333 I C -0.763 175.350 176.117 -0.007 0.000 1.001 333 I CA -0.525 60.772 61.300 -0.005 0.000 1.119 333 I CB 1.553 39.545 38.000 -0.013 0.000 1.289 333 I HN 0.553 nan 8.210 nan 0.000 0.438 334 D N 4.447 124.845 120.400 -0.004 0.000 3.082 334 D HA -0.130 4.511 4.640 0.001 0.000 0.234 334 D C 0.325 176.621 176.300 -0.006 0.000 1.159 334 D CA 0.936 54.932 54.000 -0.006 0.000 0.875 334 D CB -0.797 39.996 40.800 -0.012 0.000 0.946 334 D HN 0.806 nan 8.370 nan 0.000 0.411 335 G N -0.225 108.576 108.800 0.002 0.000 2.491 335 G HA2 0.331 4.292 3.960 0.001 0.000 0.238 335 G HA3 0.331 4.292 3.960 0.001 0.000 0.238 335 G C 1.431 176.331 174.900 0.000 0.000 1.277 335 G CA -0.161 44.942 45.100 0.005 0.000 0.851 335 G HN 0.656 nan 8.290 nan 0.000 0.573 336 V N 0.798 120.712 119.914 -0.000 0.000 3.649 336 V HA 0.353 4.474 4.120 0.001 0.000 0.275 336 V C 1.396 177.495 176.094 0.008 0.000 1.281 336 V CA 0.243 62.543 62.300 -0.000 0.000 1.143 336 V CB -0.976 30.845 31.823 -0.004 0.000 0.892 336 V HN 0.782 nan 8.190 nan 0.000 0.441 337 G N 0.986 109.792 108.800 0.011 0.000 2.630 337 G HA2 0.207 4.167 3.960 0.001 0.000 0.236 337 G HA3 0.207 4.167 3.960 0.001 0.000 0.236 337 G C -0.042 174.863 174.900 0.009 0.000 1.248 337 G CA -0.255 44.852 45.100 0.012 0.000 0.844 337 G HN 0.439 nan 8.290 nan 0.000 0.588 338 E N 0.820 121.026 120.200 0.009 0.000 2.392 338 E HA 0.029 4.380 4.350 0.001 0.000 0.264 338 E C 1.169 177.772 176.600 0.005 0.000 1.024 338 E CA 0.013 56.417 56.400 0.007 0.000 0.903 338 E CB 1.180 30.884 29.700 0.007 0.000 0.963 338 E HN 0.602 nan 8.360 nan 0.000 0.432 339 E N 2.091 122.293 120.200 0.004 0.000 2.077 339 E HA -0.189 4.161 4.350 0.001 0.000 0.193 339 E C 1.836 178.438 176.600 0.003 0.000 0.989 339 E CA 1.614 58.016 56.400 0.003 0.000 0.800 339 E CB -0.126 29.576 29.700 0.003 0.000 0.746 339 E HN 0.632 nan 8.360 nan 0.000 0.452 340 A N 1.052 123.874 122.820 0.003 0.000 1.917 340 A HA -0.193 4.128 4.320 0.001 0.000 0.219 340 A C 2.350 179.936 177.584 0.003 0.000 1.182 340 A CA 2.031 54.070 52.037 0.003 0.000 0.633 340 A CB -0.831 18.171 19.000 0.003 0.000 0.819 340 A HN 0.304 nan 8.150 nan 0.000 0.448 341 A N -0.637 122.185 122.820 0.003 0.000 1.970 341 A HA 0.100 4.421 4.320 0.001 0.000 0.216 341 A C 2.067 179.652 177.584 0.002 0.000 1.170 341 A CA 1.203 53.242 52.037 0.003 0.000 0.645 341 A CB -0.456 18.546 19.000 0.003 0.000 0.816 341 A HN 0.487 nan 8.150 nan 0.000 0.447 342 I N -0.664 119.908 120.570 0.003 0.000 2.286 342 I HA -0.229 3.941 4.170 0.001 0.000 0.245 342 I C 2.669 178.788 176.117 0.002 0.000 1.104 342 I CA 1.001 62.303 61.300 0.003 0.000 1.397 342 I CB -0.244 37.758 38.000 0.004 0.000 1.072 342 I HN 0.346 nan 8.210 nan 0.000 0.417 343 Q N 0.475 120.276 119.800 0.002 0.000 2.172 343 Q HA -0.098 4.243 4.340 0.001 0.000 0.200 343 Q C 2.346 178.347 176.000 0.002 0.000 0.964 343 Q CA 1.570 57.375 55.803 0.002 0.000 0.855 343 Q CB -0.372 28.367 28.738 0.002 0.000 0.918 343 Q HN 0.613 nan 8.270 nan 0.000 0.444 344 G N 1.072 109.872 108.800 0.001 0.000 2.432 344 G HA2 -0.296 3.664 3.960 0.001 0.000 0.219 344 G HA3 -0.296 3.664 3.960 0.001 0.000 0.219 344 G C 1.602 176.502 174.900 0.000 0.000 1.135 344 G CA 0.901 46.001 45.100 0.001 0.000 0.767 344 G HN 0.207 nan 8.290 nan 0.000 0.550 345 R N 0.127 120.627 120.500 -0.000 0.000 2.090 345 R HA 0.057 4.397 4.340 0.001 0.000 0.228 345 R C 2.564 178.864 176.300 -0.001 0.000 1.110 345 R CA 1.220 57.319 56.100 -0.001 0.000 0.973 345 R CB -0.750 29.548 30.300 -0.002 0.000 0.869 345 R HN 0.197 nan 8.270 nan 0.000 0.440 346 V N 0.873 120.787 119.914 0.001 0.000 2.295 346 V HA -0.223 3.897 4.120 0.001 0.000 0.246 346 V C 2.357 178.452 176.094 0.002 0.000 1.049 346 V CA 1.996 64.297 62.300 0.002 0.000 1.024 346 V CB -0.990 30.835 31.823 0.003 0.000 0.648 346 V HN 0.540 nan 8.190 nan 0.000 0.447 347 A N -0.152 122.669 122.820 0.001 0.000 1.908 347 A HA -0.341 3.980 4.320 0.001 0.000 0.218 347 A C 2.286 179.871 177.584 0.001 0.000 1.181 347 A CA 2.332 54.370 52.037 0.001 0.000 0.627 347 A CB -0.624 18.377 19.000 0.001 0.000 0.818 347 A HN 0.698 nan 8.150 nan 0.000 0.445 348 Q N -0.131 119.669 119.800 0.001 0.000 2.050 348 Q HA -0.174 4.167 4.340 0.001 0.000 0.202 348 Q C 1.936 177.937 176.000 0.001 0.000 0.980 348 Q CA 2.061 57.864 55.803 0.001 0.000 0.840 348 Q CB -0.398 28.340 28.738 -0.000 0.000 0.898 348 Q HN 0.656 nan 8.270 nan 0.000 0.424 349 I N 0.491 121.061 120.570 0.001 0.000 2.208 349 I HA -0.284 3.886 4.170 0.001 0.000 0.245 349 I C 2.636 178.755 176.117 0.004 0.000 1.097 349 I CA 1.278 62.580 61.300 0.002 0.000 1.363 349 I CB -0.363 37.638 38.000 0.002 0.000 1.051 349 I HN 0.236 nan 8.210 nan 0.000 0.413 350 R N 0.257 120.759 120.500 0.003 0.000 2.120 350 R HA -0.182 4.159 4.340 0.001 0.000 0.234 350 R C 2.224 178.526 176.300 0.003 0.000 1.123 350 R CA 0.967 57.069 56.100 0.003 0.000 0.975 350 R CB -0.386 29.915 30.300 0.003 0.000 0.866 350 R HN 0.528 nan 8.270 nan 0.000 0.446 351 Q N 1.171 120.973 119.800 0.003 0.000 2.079 351 Q HA -0.188 4.153 4.340 0.001 0.000 0.200 351 Q C 1.884 177.887 176.000 0.004 0.000 0.974 351 Q CA 1.493 57.298 55.803 0.003 0.000 0.840 351 Q CB 0.113 28.853 28.738 0.003 0.000 0.898 351 Q HN 0.444 nan 8.270 nan 0.000 0.430 352 Q N -0.014 119.789 119.800 0.005 0.000 2.135 352 Q HA -0.157 4.184 4.340 0.001 0.000 0.204 352 Q C 2.107 178.112 176.000 0.008 0.000 0.981 352 Q CA 1.330 57.137 55.803 0.007 0.000 0.856 352 Q CB -0.053 28.689 28.738 0.007 0.000 0.902 352 Q HN 0.438 nan 8.270 nan 0.000 0.425 353 I N 0.478 121.052 120.570 0.007 0.000 2.233 353 I HA -0.231 3.939 4.170 0.001 0.000 0.243 353 I C 2.148 178.269 176.117 0.006 0.000 1.093 353 I CA 0.762 62.067 61.300 0.008 0.000 1.380 353 I CB -0.144 37.859 38.000 0.006 0.000 1.067 353 I HN 0.133 nan 8.210 nan 0.000 0.413 354 E N 0.967 121.169 120.200 0.004 0.000 2.097 354 E HA -0.266 4.085 4.350 0.001 0.000 0.196 354 E C 1.763 178.365 176.600 0.004 0.000 1.000 354 E CA 1.462 57.864 56.400 0.003 0.000 0.804 354 E CB -0.319 29.383 29.700 0.003 0.000 0.740 354 E HN 0.548 nan 8.360 nan 0.000 0.454 355 E N -0.046 120.158 120.200 0.006 0.000 2.476 355 E HA 0.174 4.525 4.350 0.001 0.000 0.191 355 E C -0.098 176.508 176.600 0.009 0.000 1.064 355 E CA -0.107 56.297 56.400 0.007 0.000 0.866 355 E CB 0.456 30.160 29.700 0.006 0.000 0.952 355 E HN 0.096 nan 8.360 nan 0.000 0.492 356 A N 0.406 123.233 122.820 0.011 0.000 2.310 356 A HA 0.297 4.618 4.320 0.001 0.000 0.299 356 A C 1.041 178.633 177.584 0.014 0.000 1.147 356 A CA -0.435 51.611 52.037 0.015 0.000 0.818 356 A CB 0.568 19.579 19.000 0.019 0.000 1.096 356 A HN 0.191 nan 8.150 nan 0.000 0.495 357 T N -1.268 113.297 114.554 0.018 0.000 2.990 357 T HA 0.186 4.537 4.350 0.001 0.000 0.250 357 T C 0.848 175.560 174.700 0.021 0.000 1.041 357 T CA 0.678 62.787 62.100 0.016 0.000 1.010 357 T CB -0.098 68.780 68.868 0.017 0.000 1.003 357 T HN 0.692 nan 8.240 nan 0.000 0.499 358 S N 1.238 116.959 115.700 0.035 0.000 2.438 358 S HA 0.265 4.735 4.470 0.001 0.000 0.293 358 S C 0.495 175.115 174.600 0.034 0.000 1.141 358 S CA -0.592 57.642 58.200 0.055 0.000 1.080 358 S CB 0.611 63.872 63.200 0.101 0.000 0.978 358 S HN 0.106 nan 8.310 nan 0.000 0.479 359 D N 3.810 124.196 120.400 -0.024 0.000 2.133 359 D HA -0.123 4.517 4.640 0.001 0.000 0.195 359 D C 1.104 177.361 176.300 -0.072 0.000 0.997 359 D CA 1.787 55.733 54.000 -0.090 0.000 0.840 359 D CB -0.278 40.402 40.800 -0.201 0.000 0.947 359 D HN 0.761 nan 8.370 nan 0.000 0.452 360 Y N 1.301 121.606 120.300 0.009 0.000 2.097 360 Y HA -0.165 4.386 4.550 0.001 0.000 0.282 360 Y C 2.240 178.148 175.900 0.013 0.000 1.152 360 Y CA 1.303 59.410 58.100 0.012 0.000 1.136 360 Y CB -0.433 38.035 38.460 0.013 0.000 0.975 360 Y HN -0.046 nan 8.280 nan 0.000 0.498 361 D N -0.490 120.017 120.400 0.178 0.000 2.144 361 D HA -0.155 4.485 4.640 0.001 0.000 0.199 361 D C 2.220 178.559 176.300 0.065 0.000 0.984 361 D CA 1.080 55.141 54.000 0.102 0.000 0.834 361 D CB -0.359 40.487 40.800 0.076 0.000 0.955 361 D HN 0.244 nan 8.370 nan 0.000 0.465 362 R N 0.675 121.204 120.500 0.047 0.000 2.073 362 R HA -0.158 4.183 4.340 0.001 0.000 0.234 362 R C 2.448 178.762 176.300 0.023 0.000 1.134 362 R CA 1.971 58.085 56.100 0.024 0.000 0.952 362 R CB -0.129 30.175 30.300 0.006 0.000 0.850 362 R HN 0.234 nan 8.270 nan 0.000 0.433 363 E N 1.387 121.602 120.200 0.025 0.000 2.118 363 E HA -0.226 4.125 4.350 0.001 0.000 0.195 363 E C 1.798 178.423 176.600 0.042 0.000 0.992 363 E CA 1.769 58.185 56.400 0.027 0.000 0.804 363 E CB -0.407 29.309 29.700 0.026 0.000 0.741 363 E HN 0.507 nan 8.360 nan 0.000 0.458 364 K N -0.662 119.774 120.400 0.059 0.000 2.167 364 K HA 0.180 4.501 4.320 0.001 0.000 0.203 364 K C 2.340 178.961 176.600 0.034 0.000 1.052 364 K CA 0.878 57.197 56.287 0.053 0.000 0.956 364 K CB -0.027 32.512 32.500 0.065 0.000 0.735 364 K HN 0.314 nan 8.250 nan 0.000 0.451 365 L N 1.180 122.421 121.223 0.030 0.000 2.109 365 L HA -0.176 4.164 4.340 0.001 0.000 0.207 365 L C 2.527 179.406 176.870 0.016 0.000 1.086 365 L CA 0.990 55.842 54.840 0.019 0.000 0.760 365 L CB -0.352 41.718 42.059 0.018 0.000 0.910 365 L HN 0.187 nan 8.230 nan 0.000 0.437 366 Q N -0.004 119.806 119.800 0.017 0.000 2.084 366 Q HA -0.288 4.052 4.340 0.001 0.000 0.202 366 Q C 2.029 178.038 176.000 0.016 0.000 0.978 366 Q CA 1.742 57.553 55.803 0.013 0.000 0.844 366 Q CB -0.302 28.443 28.738 0.011 0.000 0.898 366 Q HN 0.583 nan 8.270 nan 0.000 0.426 367 E N 1.185 121.397 120.200 0.021 0.000 2.110 367 E HA -0.190 4.161 4.350 0.001 0.000 0.193 367 E C 2.045 178.658 176.600 0.022 0.000 0.988 367 E CA 0.724 57.139 56.400 0.024 0.000 0.804 367 E CB 0.117 29.835 29.700 0.032 0.000 0.745 367 E HN 0.235 nan 8.360 nan 0.000 0.458 368 R N -0.093 120.417 120.500 0.017 0.000 2.091 368 R HA -0.132 4.208 4.340 0.001 0.000 0.238 368 R C 2.456 178.762 176.300 0.011 0.000 1.136 368 R CA 1.449 57.555 56.100 0.010 0.000 0.959 368 R CB -0.238 30.063 30.300 0.002 0.000 0.856 368 R HN 0.111 nan 8.270 nan 0.000 0.437 369 V N 0.869 120.789 119.914 0.010 0.000 2.261 369 V HA -0.260 3.861 4.120 0.001 0.000 0.246 369 V C 2.439 178.540 176.094 0.012 0.000 1.047 369 V CA 2.023 64.328 62.300 0.009 0.000 1.015 369 V CB -0.826 31.002 31.823 0.008 0.000 0.642 369 V HN 0.435 nan 8.190 nan 0.000 0.446 370 A N -0.257 122.571 122.820 0.014 0.000 1.917 370 A HA -0.293 4.028 4.320 0.001 0.000 0.219 370 A C 2.270 179.865 177.584 0.019 0.000 1.182 370 A CA 2.275 54.321 52.037 0.015 0.000 0.633 370 A CB -0.507 18.502 19.000 0.015 0.000 0.819 370 A HN 0.582 nan 8.150 nan 0.000 0.448 371 K N -0.692 119.724 120.400 0.025 0.000 2.148 371 K HA 0.023 4.343 4.320 0.001 0.000 0.204 371 K C 1.833 178.451 176.600 0.031 0.000 1.050 371 K CA 1.136 57.444 56.287 0.036 0.000 0.942 371 K CB -0.292 32.238 32.500 0.051 0.000 0.724 371 K HN 0.463 nan 8.250 nan 0.000 0.446 372 L N 0.325 121.560 121.223 0.021 0.000 2.056 372 L HA -0.144 4.197 4.340 0.001 0.000 0.207 372 L C 2.512 179.391 176.870 0.015 0.000 1.078 372 L CA 1.061 55.911 54.840 0.017 0.000 0.749 372 L CB -0.416 41.649 42.059 0.010 0.000 0.901 372 L HN 0.186 nan 8.230 nan 0.000 0.433 373 A N -0.055 122.772 122.820 0.012 0.000 1.933 373 A HA -0.121 4.199 4.320 0.001 0.000 0.218 373 A C 2.332 179.922 177.584 0.010 0.000 1.175 373 A CA 1.617 53.660 52.037 0.010 0.000 0.628 373 A CB -1.164 17.841 19.000 0.008 0.000 0.814 373 A HN 0.456 nan 8.150 nan 0.000 0.444 374 G N -0.800 108.008 108.800 0.014 0.000 2.443 374 G HA2 0.101 4.061 3.960 0.001 0.000 0.219 374 G HA3 0.101 4.061 3.960 0.001 0.000 0.219 374 G C 1.327 176.235 174.900 0.013 0.000 1.131 374 G CA 1.084 46.192 45.100 0.013 0.000 0.775 374 G HN 0.699 nan 8.290 nan 0.000 0.547 375 G N 0.207 109.018 108.800 0.018 0.000 2.777 375 G HA2 0.255 4.216 3.960 0.001 0.000 0.211 375 G HA3 0.255 4.216 3.960 0.001 0.000 0.211 375 G C 0.871 175.778 174.900 0.012 0.000 1.149 375 G CA 0.598 45.709 45.100 0.019 0.000 0.785 375 G HN 0.646 nan 8.290 nan 0.000 0.536 376 V N -1.157 118.762 119.914 0.009 0.000 2.843 376 V HA 0.645 4.766 4.120 0.001 0.000 0.305 376 V C 0.431 176.526 176.094 0.002 0.000 1.065 376 V CA -1.040 61.264 62.300 0.006 0.000 1.116 376 V CB 0.844 32.670 31.823 0.005 0.000 0.968 376 V HN 0.322 nan 8.190 nan 0.000 0.487 377 A N 4.891 127.711 122.820 0.000 0.000 2.310 377 A HA 0.675 4.996 4.320 0.001 0.000 0.300 377 A C -0.128 177.454 177.584 -0.002 0.000 1.269 377 A CA -0.411 51.625 52.037 -0.003 0.000 0.909 377 A CB 0.095 19.092 19.000 -0.006 0.000 1.144 377 A HN 1.090 nan 8.150 nan 0.000 0.540 378 V N 3.338 123.250 119.914 -0.003 0.000 2.994 378 V HA 0.814 4.934 4.120 0.001 0.000 0.318 378 V C 0.362 176.454 176.094 -0.004 0.000 1.085 378 V CA -0.372 61.927 62.300 -0.002 0.000 0.998 378 V CB 1.519 33.341 31.823 -0.002 0.000 1.063 378 V HN 1.041 nan 8.190 nan 0.000 0.447 379 I N 0.000 120.568 120.570 -0.003 0.000 2.984 379 I HA 0.000 4.171 4.170 0.001 0.000 0.288 379 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 379 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 379 I HN 0.000 nan 8.210 nan 0.000 0.494