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 2hkl_1_C DATA FIRST_RESID 217 DATA SEQUENCE KEQLASMNAI ANVKATYSIN GETFQIPSSD IMSWLTYNDG KVDLDTEQVR DATA SEQUENCE QYVTDLGTKY NTSTNDTKFK STKRGEVTVP VGTYSWTIQT DSETEALKKA DATA SEQUENCE ILAGQDFTRS PIVQGGTTAD HPLIEDTYIE VDLENQHMWY YKDGKVALET DATA SEQUENCE DIVSGKPTTP TPAGVFYVWN KEEDATLKGT NXXGTPYESP VNYWMPIDWT DATA SEQUENCE GVGIHDSDWQ PEYGGDLWKT RGSHGSINTP PSVMKELFGM VEKGTPVLVF 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 217 K HA 0.000 nan 4.320 nan 0.000 0.191 217 K C 0.000 176.589 176.600 -0.018 0.000 0.988 217 K CA 0.000 56.287 56.287 0.000 0.000 0.838 217 K CB 0.000 32.527 32.500 0.046 0.000 1.064 218 E N 1.410 121.608 120.200 -0.003 0.000 2.333 218 E HA -0.298 4.052 4.350 -0.000 0.000 0.200 218 E C 0.740 177.338 176.600 -0.004 0.000 1.010 218 E CA 1.855 58.251 56.400 -0.006 0.000 0.841 218 E CB -0.194 29.508 29.700 0.002 0.000 0.757 218 E HN 0.607 nan 8.360 nan 0.000 0.508 219 Q N 0.226 120.033 119.800 0.013 0.000 2.576 219 Q HA -0.084 4.256 4.340 -0.000 0.000 0.218 219 Q C 1.687 177.685 176.000 -0.003 0.000 0.983 219 Q CA 0.421 56.244 55.803 0.034 0.000 0.920 219 Q CB -0.067 28.734 28.738 0.104 0.000 0.973 219 Q HN 0.266 nan 8.270 nan 0.000 0.528 220 L N 0.477 121.669 121.223 -0.051 0.000 2.240 220 L HA 0.019 4.359 4.340 -0.000 0.000 0.211 220 L C 2.367 179.215 176.870 -0.037 0.000 1.106 220 L CA 1.523 56.314 54.840 -0.082 0.000 0.793 220 L CB -1.395 40.605 42.059 -0.100 0.000 0.927 220 L HN 0.389 nan 8.230 nan 0.000 0.446 221 A N -1.111 121.697 122.820 -0.020 0.000 1.898 221 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 221 A C 2.620 180.206 177.584 0.003 0.000 1.181 221 A CA 1.725 53.756 52.037 -0.009 0.000 0.620 221 A CB -0.601 18.396 19.000 -0.005 0.000 0.819 221 A HN 0.393 nan 8.150 nan 0.000 0.442 222 S N -0.574 115.134 115.700 0.013 0.000 2.359 222 S HA -0.216 4.254 4.470 -0.000 0.000 0.224 222 S C 2.134 176.753 174.600 0.032 0.000 1.035 222 S CA 1.936 60.153 58.200 0.027 0.000 1.018 222 S CB -0.468 62.757 63.200 0.042 0.000 0.876 222 S HN 0.536 nan 8.310 nan 0.000 0.448 223 M N 1.490 121.107 119.600 0.029 0.000 2.086 223 M HA -0.117 4.363 4.480 -0.000 0.000 0.261 223 M C 2.409 178.718 176.300 0.015 0.000 1.067 223 M CA 1.692 57.010 55.300 0.031 0.000 1.116 223 M CB -0.707 31.903 32.600 0.015 0.000 1.348 223 M HN 0.491 nan 8.290 nan 0.000 0.407 224 N N 0.849 119.550 118.700 0.000 0.000 2.120 224 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 224 N C 1.665 177.175 175.510 0.001 0.000 1.024 224 N CA 1.697 54.744 53.050 -0.005 0.000 0.852 224 N CB 0.034 38.514 38.487 -0.012 0.000 1.003 224 N HN 0.303 nan 8.380 nan 0.000 0.424 225 A N 1.980 124.805 122.820 0.008 0.000 1.859 225 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 225 A C 2.424 180.021 177.584 0.022 0.000 1.198 225 A CA 1.447 53.492 52.037 0.013 0.000 0.629 225 A CB -0.929 18.082 19.000 0.018 0.000 0.830 225 A HN 0.384 nan 8.150 nan 0.000 0.446 226 I N -0.173 120.417 120.570 0.033 0.000 2.151 226 I HA -0.360 3.810 4.170 -0.000 0.000 0.243 226 I C 2.961 179.096 176.117 0.030 0.000 1.080 226 I CA 1.305 62.634 61.300 0.048 0.000 1.339 226 I CB -0.517 37.520 38.000 0.061 0.000 1.039 226 I HN 0.390 nan 8.210 nan 0.000 0.409 227 A N 0.609 123.435 122.820 0.011 0.000 2.032 227 A HA -0.203 4.117 4.320 -0.000 0.000 0.221 227 A C 1.766 179.332 177.584 -0.030 0.000 1.165 227 A CA 1.871 53.898 52.037 -0.017 0.000 0.645 227 A CB -0.554 18.433 19.000 -0.021 0.000 0.807 227 A HN 0.518 nan 8.150 nan 0.000 0.453 228 N N -0.526 118.164 118.700 -0.016 0.000 2.235 228 N HA 0.140 4.879 4.740 -0.000 0.000 0.209 228 N C -0.256 175.243 175.510 -0.018 0.000 1.122 228 N CA -0.008 53.028 53.050 -0.023 0.000 0.845 228 N CB 0.721 39.197 38.487 -0.018 0.000 1.004 228 N HN 0.216 nan 8.380 nan 0.000 0.499 229 V N 1.720 121.633 119.914 -0.002 0.000 2.655 229 V HA -0.006 4.113 4.120 -0.000 0.000 0.300 229 V C 0.328 176.392 176.094 -0.049 0.000 1.044 229 V CA 0.163 62.470 62.300 0.012 0.000 1.095 229 V CB 0.600 32.478 31.823 0.091 0.000 0.952 229 V HN 0.055 nan 8.190 nan 0.000 0.485 230 K N 5.305 125.645 120.400 -0.099 0.000 2.299 230 K HA 0.598 4.918 4.320 -0.000 0.000 0.268 230 K C -0.296 176.066 176.600 -0.397 0.000 1.075 230 K CA -0.138 56.045 56.287 -0.174 0.000 0.936 230 K CB 1.324 33.744 32.500 -0.133 0.000 1.228 230 K HN 0.729 nan 8.250 nan 0.000 0.454 231 A N 2.983 125.534 122.820 -0.448 0.000 2.260 231 A HA 0.306 4.625 4.320 -0.000 0.000 0.312 231 A C -0.257 176.992 177.584 -0.558 0.000 1.321 231 A CA -0.411 51.092 52.037 -0.890 0.000 0.928 231 A CB 0.368 19.104 19.000 -0.440 0.000 1.158 231 A HN 0.543 nan 8.150 nan 0.000 0.542 232 T N 2.664 116.815 114.554 -0.671 0.000 2.794 232 T HA 0.496 4.846 4.350 -0.000 0.000 0.280 232 T C -1.067 173.373 174.700 -0.433 0.000 0.987 232 T CA 0.154 62.020 62.100 -0.390 0.000 0.993 232 T CB 0.418 69.111 68.868 -0.291 0.000 0.939 232 T HN 0.439 nan 8.240 nan 0.000 0.449 233 Y N 1.332 121.333 120.300 -0.498 0.000 2.409 233 Y HA 0.536 5.086 4.550 -0.000 0.000 0.339 233 Y C 0.447 175.954 175.900 -0.655 0.000 1.033 233 Y CA -0.777 56.964 58.100 -0.597 0.000 1.094 233 Y CB 2.061 39.983 38.460 -0.897 0.000 1.210 233 Y HN 0.562 nan 8.280 nan 0.000 0.456 234 S N 5.275 120.862 115.700 -0.189 0.000 2.669 234 S HA 0.689 5.159 4.470 -0.000 0.000 0.315 234 S C -1.221 173.247 174.600 -0.219 0.000 1.106 234 S CA -0.442 57.635 58.200 -0.206 0.000 1.107 234 S CB -0.398 62.723 63.200 -0.131 0.000 0.990 234 S HN 0.530 nan 8.310 nan 0.000 0.471 235 I N 4.379 124.766 120.570 -0.305 0.000 2.478 235 I HA 0.381 4.551 4.170 -0.000 0.000 0.287 235 I C 0.267 176.273 176.117 -0.185 0.000 1.042 235 I CA -0.827 60.257 61.300 -0.360 0.000 1.067 235 I CB 1.745 39.331 38.000 -0.689 0.000 1.233 235 I HN 0.696 nan 8.210 nan 0.000 0.431 236 N N 4.754 123.398 118.700 -0.092 0.000 2.701 236 N HA -0.235 4.505 4.740 -0.000 0.000 0.250 236 N C 0.793 176.342 175.510 0.064 0.000 1.046 236 N CA 1.561 54.673 53.050 0.103 0.000 0.733 236 N CB -0.591 38.140 38.487 0.406 0.000 0.973 236 N HN 1.155 nan 8.380 nan 0.000 0.541 237 G N -1.878 106.924 108.800 0.003 0.000 2.284 237 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.230 237 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.230 237 G C -0.085 174.838 174.900 0.038 0.000 1.021 237 G CA 0.343 45.464 45.100 0.036 0.000 0.619 237 G HN 0.575 nan 8.290 nan 0.000 0.510 238 E N 1.056 121.289 120.200 0.054 0.000 2.313 238 E HA 0.556 4.906 4.350 -0.000 0.000 0.272 238 E C -0.437 176.176 176.600 0.021 0.000 1.038 238 E CA 0.142 56.604 56.400 0.103 0.000 0.863 238 E CB 1.060 30.912 29.700 0.254 0.000 1.060 238 E HN 0.170 nan 8.360 nan 0.000 0.402 239 T N 2.950 117.540 114.554 0.059 0.000 2.863 239 T HA 0.626 4.976 4.350 -0.000 0.000 0.285 239 T C -0.983 173.783 174.700 0.110 0.000 1.009 239 T CA -0.677 61.394 62.100 -0.048 0.000 0.989 239 T CB 0.479 69.324 68.868 -0.039 0.000 1.004 239 T HN 0.421 nan 8.240 nan 0.000 0.455 240 F N -0.573 119.414 119.950 0.063 0.000 2.741 240 F HA 0.618 5.145 4.527 0.000 0.000 0.311 240 F C -1.346 174.502 175.800 0.080 0.000 1.149 240 F CA -1.279 56.768 58.000 0.078 0.000 0.930 240 F CB 1.312 40.383 39.000 0.118 0.000 1.312 240 F HN 0.380 nan 8.300 nan 0.000 0.450 241 Q N 1.736 121.755 119.800 0.364 0.000 2.274 241 Q HA 0.613 4.953 4.340 -0.000 0.000 0.260 241 Q C -0.764 175.428 176.000 0.321 0.000 0.974 241 Q CA -1.102 54.825 55.803 0.207 0.000 0.876 241 Q CB 2.573 31.348 28.738 0.062 0.000 1.297 241 Q HN 0.700 nan 8.270 nan 0.000 0.446 242 I N 4.387 125.095 120.570 0.230 0.000 2.533 242 I HA 0.102 4.272 4.170 -0.000 0.000 0.284 242 I C -2.002 174.112 176.117 -0.006 0.000 1.109 242 I CA -1.804 59.603 61.300 0.178 0.000 1.412 242 I CB 0.522 38.575 38.000 0.088 0.000 1.396 242 I HN 0.304 nan 8.210 nan 0.000 0.543 243 P HA 0.002 nan 4.420 nan 0.000 0.261 243 P C 0.495 177.679 177.300 -0.194 0.000 1.183 243 P CA 0.307 63.352 63.100 -0.091 0.000 0.761 243 P CB 0.591 32.246 31.700 -0.075 0.000 0.785 244 S N 2.123 117.736 115.700 -0.145 0.000 2.374 244 S HA -0.206 4.264 4.470 -0.000 0.000 0.227 244 S C 1.968 176.437 174.600 -0.218 0.000 1.037 244 S CA 1.977 60.079 58.200 -0.162 0.000 1.024 244 S CB -0.852 62.286 63.200 -0.103 0.000 0.861 244 S HN 0.710 nan 8.310 nan 0.000 0.456 245 S N 2.124 117.711 115.700 -0.188 0.000 2.387 245 S HA -0.213 4.257 4.470 -0.000 0.000 0.230 245 S C 1.410 175.810 174.600 -0.333 0.000 1.035 245 S CA 1.410 59.493 58.200 -0.195 0.000 1.014 245 S CB -0.604 62.518 63.200 -0.130 0.000 0.836 245 S HN 0.361 nan 8.310 nan 0.000 0.466 246 D N 1.764 121.877 120.400 -0.478 0.000 2.084 246 D HA -0.012 4.628 4.640 -0.000 0.000 0.194 246 D C 1.898 177.321 176.300 -1.462 0.000 0.990 246 D CA 1.162 54.595 54.000 -0.946 0.000 0.826 246 D CB -0.464 39.714 40.800 -1.038 0.000 0.971 246 D HN 0.373 nan 8.370 nan 0.000 0.453 247 I N 0.610 120.563 120.570 -1.030 0.000 2.151 247 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 247 I C 2.536 178.449 176.117 -0.340 0.000 1.080 247 I CA 0.924 61.858 61.300 -0.609 0.000 1.339 247 I CB -0.363 37.489 38.000 -0.247 0.000 1.039 247 I HN -0.039 nan 8.210 nan 0.000 0.409 248 M N -0.075 119.356 119.600 -0.281 0.000 2.088 248 M HA -0.303 4.177 4.480 -0.000 0.000 0.256 248 M C 2.469 178.703 176.300 -0.110 0.000 1.071 248 M CA 2.124 57.335 55.300 -0.148 0.000 1.097 248 M CB -0.356 32.164 32.600 -0.132 0.000 1.315 248 M HN 0.213 nan 8.290 nan 0.000 0.406 249 S N -0.846 114.740 115.700 -0.189 0.000 2.348 249 S HA -0.168 4.302 4.470 -0.000 0.000 0.221 249 S C 1.381 176.059 174.600 0.130 0.000 1.033 249 S CA 1.461 59.630 58.200 -0.052 0.000 1.010 249 S CB -0.669 62.490 63.200 -0.068 0.000 0.891 249 S HN 0.591 nan 8.310 nan 0.000 0.442 250 W N 1.834 123.139 121.300 0.010 0.000 2.392 250 W HA 0.213 4.873 4.660 -0.000 0.000 0.279 250 W C 0.959 177.493 176.519 0.024 0.000 1.225 250 W CA -0.597 56.757 57.345 0.016 0.000 1.233 250 W CB -1.440 28.025 29.460 0.009 0.000 1.122 250 W HN 0.229 nan 8.180 nan 0.000 0.561 251 L N 1.440 122.785 121.223 0.203 0.000 2.573 251 L HA -0.036 4.304 4.340 -0.000 0.000 0.290 251 L C 0.337 177.289 176.870 0.136 0.000 1.247 251 L CA 1.442 56.367 54.840 0.141 0.000 0.876 251 L CB 0.287 42.394 42.059 0.080 0.000 1.123 251 L HN -0.182 nan 8.230 nan 0.000 0.505 252 T N 3.190 117.825 114.554 0.135 0.000 2.982 252 T HA 0.406 4.756 4.350 -0.000 0.000 0.321 252 T C -1.826 172.975 174.700 0.168 0.000 1.229 252 T CA -0.423 61.754 62.100 0.128 0.000 1.044 252 T CB 1.325 70.248 68.868 0.090 0.000 1.184 252 T HN 0.415 nan 8.240 nan 0.000 0.477 253 Y N 3.456 123.774 120.300 0.030 0.000 2.332 253 Y HA 0.571 5.121 4.550 -0.000 0.000 0.325 253 Y C -0.978 174.933 175.900 0.019 0.000 1.054 253 Y CA -0.645 57.468 58.100 0.022 0.000 1.119 253 Y CB 1.059 39.530 38.460 0.019 0.000 1.168 253 Y HN 0.581 nan 8.280 nan 0.000 0.439 254 N N 4.886 123.325 118.700 -0.434 0.000 2.308 254 N HA 0.161 4.901 4.740 -0.000 0.000 0.283 254 N C -1.677 173.612 175.510 -0.369 0.000 1.105 254 N CA -0.637 52.257 53.050 -0.260 0.000 0.840 254 N CB 2.053 40.472 38.487 -0.114 0.000 1.633 254 N HN 0.746 nan 8.380 nan 0.000 0.476 255 D N 1.190 121.462 120.400 -0.212 0.000 2.720 255 D HA -0.189 4.450 4.640 -0.000 0.000 0.229 255 D C 1.050 177.213 176.300 -0.227 0.000 1.198 255 D CA 1.667 55.573 54.000 -0.158 0.000 0.639 255 D CB -1.051 39.688 40.800 -0.103 0.000 1.003 255 D HN 1.043 nan 8.370 nan 0.000 0.411 256 G N -0.324 108.262 108.800 -0.357 0.000 2.175 256 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.265 256 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.265 256 G C 0.258 174.947 174.900 -0.352 0.000 0.979 256 G CA 0.998 45.949 45.100 -0.248 0.000 0.663 256 G HN 0.508 nan 8.290 nan 0.000 0.533 257 K N -0.120 119.947 120.400 -0.555 0.000 2.244 257 K HA 0.613 4.933 4.320 -0.000 0.000 0.260 257 K C -0.067 176.342 176.600 -0.319 0.000 0.951 257 K CA -0.897 55.208 56.287 -0.304 0.000 0.826 257 K CB 2.804 35.194 32.500 -0.183 0.000 1.108 257 K HN 0.018 nan 8.250 nan 0.000 0.433 258 V N 2.759 122.644 119.914 -0.049 0.000 2.509 258 V HA 0.275 4.395 4.120 -0.000 0.000 0.284 258 V C 0.026 176.142 176.094 0.037 0.000 1.047 258 V CA -0.155 62.197 62.300 0.087 0.000 0.952 258 V CB 1.268 33.193 31.823 0.169 0.000 0.988 258 V HN 0.845 nan 8.190 nan 0.000 0.469 259 D N 2.389 122.821 120.400 0.054 0.000 3.236 259 D HA 0.599 5.239 4.640 -0.000 0.000 0.325 259 D C -1.580 174.767 176.300 0.078 0.000 1.352 259 D CA -0.360 53.665 54.000 0.043 0.000 0.979 259 D CB 1.862 42.667 40.800 0.009 0.000 1.410 259 D HN 0.333 nan 8.370 nan 0.000 0.588 260 L N 1.286 122.551 121.223 0.070 0.000 2.455 260 L HA 0.238 4.578 4.340 -0.000 0.000 0.264 260 L C -0.739 176.165 176.870 0.056 0.000 0.968 260 L CA -0.903 54.003 54.840 0.110 0.000 0.827 260 L CB 2.216 44.353 42.059 0.129 0.000 1.317 260 L HN 0.342 nan 8.230 nan 0.000 0.407 261 D N 1.791 122.238 120.400 0.079 0.000 2.383 261 D HA -0.034 4.606 4.640 -0.000 0.000 0.275 261 D C 1.017 177.276 176.300 -0.067 0.000 1.344 261 D CA 0.356 54.370 54.000 0.024 0.000 0.984 261 D CB 1.125 41.966 40.800 0.068 0.000 1.104 261 D HN 0.555 nan 8.370 nan 0.000 0.524 262 T N 3.396 117.916 114.554 -0.057 0.000 2.685 262 T HA -0.250 4.100 4.350 -0.000 0.000 0.268 262 T C 1.602 176.237 174.700 -0.107 0.000 1.034 262 T CA 1.589 63.639 62.100 -0.084 0.000 1.149 262 T CB -0.031 68.808 68.868 -0.049 0.000 0.860 262 T HN 0.601 nan 8.240 nan 0.000 0.449 263 E N 0.730 120.887 120.200 -0.072 0.000 2.058 263 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 263 E C 2.359 178.904 176.600 -0.091 0.000 0.997 263 E CA 1.217 57.581 56.400 -0.059 0.000 0.801 263 E CB -0.057 29.630 29.700 -0.022 0.000 0.746 263 E HN 0.581 nan 8.360 nan 0.000 0.450 264 Q N -0.155 119.573 119.800 -0.121 0.000 2.084 264 Q HA -0.139 4.201 4.340 -0.000 0.000 0.202 264 Q C 2.370 178.091 176.000 -0.464 0.000 0.978 264 Q CA 1.561 57.265 55.803 -0.165 0.000 0.844 264 Q CB 0.072 28.786 28.738 -0.040 0.000 0.898 264 Q HN 0.228 nan 8.270 nan 0.000 0.426 265 V N 0.923 120.404 119.914 -0.721 0.000 2.307 265 V HA -0.266 3.854 4.120 -0.000 0.000 0.245 265 V C 2.345 178.254 176.094 -0.309 0.000 1.045 265 V CA 1.913 63.706 62.300 -0.845 0.000 1.024 265 V CB -0.588 30.853 31.823 -0.637 0.000 0.651 265 V HN 0.315 nan 8.190 nan 0.000 0.449 266 R N -0.161 120.227 120.500 -0.187 0.000 2.091 266 R HA -0.271 4.069 4.340 -0.000 0.000 0.238 266 R C 2.421 178.697 176.300 -0.040 0.000 1.136 266 R CA 2.144 58.196 56.100 -0.079 0.000 0.959 266 R CB -0.253 30.012 30.300 -0.059 0.000 0.856 266 R HN 0.486 nan 8.270 nan 0.000 0.437 267 Q N -0.378 119.399 119.800 -0.038 0.000 2.084 267 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 267 Q C 1.680 177.705 176.000 0.041 0.000 0.978 267 Q CA 1.888 57.696 55.803 0.008 0.000 0.844 267 Q CB -0.585 28.172 28.738 0.032 0.000 0.898 267 Q HN 0.503 nan 8.270 nan 0.000 0.426 268 Y N -0.433 119.835 120.300 -0.054 0.000 2.097 268 Y HA -0.222 4.328 4.550 -0.000 0.000 0.282 268 Y C 2.000 177.921 175.900 0.034 0.000 1.152 268 Y CA 1.912 60.034 58.100 0.035 0.000 1.136 268 Y CB -0.404 38.079 38.460 0.038 0.000 0.975 268 Y HN 0.006 nan 8.280 nan 0.000 0.498 269 V N -0.615 119.331 119.914 0.053 0.000 2.407 269 V HA -0.337 3.783 4.120 -0.000 0.000 0.248 269 V C 2.272 178.336 176.094 -0.049 0.000 1.055 269 V CA 2.367 64.669 62.300 0.002 0.000 1.049 269 V CB -1.185 30.675 31.823 0.062 0.000 0.662 269 V HN 0.477 nan 8.190 nan 0.000 0.455 270 T N -0.255 114.278 114.554 -0.036 0.000 2.684 270 T HA -0.211 4.139 4.350 -0.000 0.000 0.267 270 T C 1.664 176.327 174.700 -0.062 0.000 1.036 270 T CA 1.790 63.869 62.100 -0.034 0.000 1.148 270 T CB -0.409 68.444 68.868 -0.024 0.000 0.863 270 T HN 0.492 nan 8.240 nan 0.000 0.436 271 D N 1.051 121.389 120.400 -0.103 0.000 2.144 271 D HA -0.016 4.624 4.640 -0.000 0.000 0.199 271 D C 2.143 178.351 176.300 -0.154 0.000 0.984 271 D CA 0.646 54.563 54.000 -0.138 0.000 0.834 271 D CB -0.383 40.313 40.800 -0.172 0.000 0.955 271 D HN 0.325 nan 8.370 nan 0.000 0.465 272 L N 0.529 121.643 121.223 -0.182 0.000 2.083 272 L HA -0.106 4.234 4.340 -0.000 0.000 0.209 272 L C 2.549 179.478 176.870 0.099 0.000 1.083 272 L CA 1.410 56.228 54.840 -0.037 0.000 0.752 272 L CB -0.669 41.302 42.059 -0.146 0.000 0.899 272 L HN 0.095 nan 8.230 nan 0.000 0.433 273 G N -0.226 108.593 108.800 0.032 0.000 2.414 273 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.215 273 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.215 273 G C 1.603 176.505 174.900 0.002 0.000 1.188 273 G CA 1.192 46.328 45.100 0.060 0.000 0.783 273 G HN 0.441 nan 8.290 nan 0.000 0.537 274 T N -1.506 113.021 114.554 -0.045 0.000 3.051 274 T HA 0.064 4.414 4.350 -0.000 0.000 0.269 274 T C 1.947 176.568 174.700 -0.133 0.000 1.127 274 T CA 1.602 63.654 62.100 -0.081 0.000 1.107 274 T CB 0.062 68.884 68.868 -0.076 0.000 0.898 274 T HN 0.410 nan 8.240 nan 0.000 0.517 275 K N -0.955 119.342 120.400 -0.171 0.000 2.335 275 K HA 0.174 4.494 4.320 -0.000 0.000 0.195 275 K C 0.993 177.299 176.600 -0.490 0.000 1.058 275 K CA 0.168 56.240 56.287 -0.359 0.000 0.988 275 K CB 0.321 32.532 32.500 -0.482 0.000 0.880 275 K HN 0.410 nan 8.250 nan 0.000 0.513 276 Y N 0.323 120.596 120.300 -0.044 0.000 2.589 276 Y HA 0.218 4.768 4.550 0.000 0.000 0.271 276 Y C 0.070 175.850 175.900 -0.199 0.000 1.107 276 Y CA -0.691 57.403 58.100 -0.009 0.000 1.273 276 Y CB 0.149 38.718 38.460 0.181 0.000 1.266 276 Y HN -0.122 nan 8.280 nan 0.000 0.504 277 N N 1.789 120.453 118.700 -0.060 0.000 2.160 277 N HA -0.094 4.646 4.740 -0.000 0.000 0.283 277 N C 1.151 176.298 175.510 -0.606 0.000 1.363 277 N CA 1.147 53.969 53.050 -0.379 0.000 0.848 277 N CB 0.592 38.990 38.487 -0.149 0.000 1.127 277 N HN 0.402 nan 8.380 nan 0.000 0.493 278 T N -2.140 111.716 114.554 -1.164 0.000 3.155 278 T HA -0.120 4.230 4.350 -0.000 0.000 0.264 278 T C 1.612 175.997 174.700 -0.525 0.000 1.160 278 T CA 0.859 62.456 62.100 -0.839 0.000 1.075 278 T CB -0.121 68.081 68.868 -1.110 0.000 0.921 278 T HN 0.429 nan 8.240 nan 0.000 0.533 279 S N 1.229 116.669 115.700 -0.433 0.000 2.528 279 S HA 0.022 4.492 4.470 -0.000 0.000 0.219 279 S C 1.713 176.218 174.600 -0.159 0.000 0.985 279 S CA 0.505 58.567 58.200 -0.231 0.000 0.914 279 S CB -0.456 62.655 63.200 -0.148 0.000 0.776 279 S HN 0.710 nan 8.310 nan 0.000 0.526 280 T N -2.171 112.274 114.554 -0.181 0.000 3.209 280 T HA 0.405 4.755 4.350 -0.000 0.000 0.295 280 T C -0.411 174.204 174.700 -0.140 0.000 0.977 280 T CA -0.655 61.368 62.100 -0.128 0.000 0.922 280 T CB -0.624 68.183 68.868 -0.100 0.000 1.152 280 T HN 0.287 nan 8.240 nan 0.000 0.527 281 N N 1.817 120.407 118.700 -0.184 0.000 2.410 281 N HA 0.420 5.160 4.740 -0.000 0.000 0.287 281 N C -1.429 173.979 175.510 -0.170 0.000 1.044 281 N CA -0.779 52.168 53.050 -0.171 0.000 0.881 281 N CB 1.490 39.863 38.487 -0.189 0.000 1.405 281 N HN 0.113 nan 8.380 nan 0.000 0.490 282 D N 0.773 121.093 120.400 -0.133 0.000 2.354 282 D HA 0.077 4.717 4.640 -0.000 0.000 0.238 282 D C 0.031 176.257 176.300 -0.124 0.000 1.250 282 D CA 0.631 54.556 54.000 -0.125 0.000 0.911 282 D CB 0.638 41.380 40.800 -0.097 0.000 1.163 282 D HN 0.283 nan 8.370 nan 0.000 0.456 283 T N 1.050 115.533 114.554 -0.118 0.000 2.797 283 T HA 0.254 4.604 4.350 -0.000 0.000 0.279 283 T C 0.147 174.807 174.700 -0.067 0.000 0.991 283 T CA -0.760 61.284 62.100 -0.094 0.000 0.979 283 T CB 1.093 69.898 68.868 -0.105 0.000 0.943 283 T HN 0.039 nan 8.240 nan 0.000 0.444 284 K N 2.596 122.968 120.400 -0.048 0.000 2.312 284 K HA 0.369 4.689 4.320 -0.000 0.000 0.287 284 K C -0.949 175.646 176.600 -0.010 0.000 1.062 284 K CA -0.362 55.895 56.287 -0.049 0.000 0.934 284 K CB 0.548 33.014 32.500 -0.057 0.000 1.027 284 K HN 0.434 nan 8.250 nan 0.000 0.478 285 F N 2.790 122.591 119.950 -0.248 0.000 2.507 285 F HA 0.273 4.800 4.527 -0.000 0.000 0.325 285 F C -0.506 175.097 175.800 -0.328 0.000 1.116 285 F CA -1.131 56.682 58.000 -0.312 0.000 0.930 285 F CB 1.232 40.000 39.000 -0.388 0.000 1.146 285 F HN 0.237 nan 8.300 nan 0.000 0.447 286 K N 5.240 124.996 120.400 -1.074 0.000 2.219 286 K HA 0.278 4.598 4.320 -0.000 0.000 0.280 286 K C 0.183 175.972 176.600 -1.352 0.000 1.104 286 K CA -0.351 55.384 56.287 -0.920 0.000 0.925 286 K CB 0.370 32.521 32.500 -0.582 0.000 1.261 286 K HN 0.724 nan 8.250 nan 0.000 0.445 287 S N 1.203 116.313 115.700 -0.984 0.000 2.626 287 S HA 0.085 4.554 4.470 -0.000 0.000 0.257 287 S C 1.106 175.446 174.600 -0.434 0.000 1.288 287 S CA -0.372 57.455 58.200 -0.622 0.000 0.980 287 S CB 1.011 64.063 63.200 -0.245 0.000 0.975 287 S HN 0.444 nan 8.310 nan 0.000 0.577 288 T N 0.512 114.840 114.554 -0.376 0.000 3.010 288 T HA 0.170 4.520 4.350 -0.000 0.000 0.252 288 T C 1.250 175.810 174.700 -0.232 0.000 1.047 288 T CA 0.448 62.291 62.100 -0.428 0.000 1.140 288 T CB -0.076 68.202 68.868 -0.984 0.000 0.885 288 T HN 0.488 nan 8.240 nan 0.000 0.464 289 K N 0.517 120.838 120.400 -0.131 0.000 2.355 289 K HA 0.322 4.642 4.320 -0.000 0.000 0.198 289 K C 1.329 177.941 176.600 0.020 0.000 1.039 289 K CA 0.099 56.389 56.287 0.005 0.000 1.075 289 K CB 0.837 33.411 32.500 0.123 0.000 0.870 289 K HN 0.110 nan 8.250 nan 0.000 0.540 290 R N 0.034 120.529 120.500 -0.008 0.000 2.566 290 R HA 0.126 4.466 4.340 -0.000 0.000 0.388 290 R C 0.211 176.464 176.300 -0.078 0.000 0.989 290 R CA 0.387 56.481 56.100 -0.009 0.000 1.164 290 R CB 1.115 31.449 30.300 0.056 0.000 1.459 290 R HN 0.273 nan 8.270 nan 0.000 0.553 291 G N 1.590 110.310 108.800 -0.133 0.000 2.553 291 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.242 291 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.242 291 G C -0.633 174.128 174.900 -0.232 0.000 1.277 291 G CA -0.255 44.747 45.100 -0.163 0.000 0.910 291 G HN 0.332 nan 8.290 nan 0.000 0.576 292 E N -0.073 120.006 120.200 -0.203 0.000 2.223 292 E HA 0.476 4.826 4.350 -0.000 0.000 0.282 292 E C 0.726 177.211 176.600 -0.192 0.000 1.046 292 E CA -0.172 56.091 56.400 -0.229 0.000 0.857 292 E CB 0.729 30.324 29.700 -0.175 0.000 1.055 292 E HN 1.160 nan 8.360 nan 0.000 0.409 293 V N 0.969 120.740 119.914 -0.238 0.000 3.164 293 V HA 0.624 4.744 4.120 -0.000 0.000 0.313 293 V C -0.179 175.819 176.094 -0.160 0.000 1.188 293 V CA -0.886 61.294 62.300 -0.200 0.000 1.058 293 V CB 1.913 33.557 31.823 -0.298 0.000 1.110 293 V HN 0.550 nan 8.190 nan 0.000 0.453 294 T N 1.281 115.762 114.554 -0.121 0.000 2.771 294 T HA 0.646 4.996 4.350 -0.000 0.000 0.281 294 T C -0.503 174.143 174.700 -0.090 0.000 0.982 294 T CA -0.248 61.798 62.100 -0.091 0.000 0.978 294 T CB 1.291 70.120 68.868 -0.064 0.000 0.930 294 T HN 0.685 nan 8.240 nan 0.000 0.447 295 V N 6.748 126.600 119.914 -0.103 0.000 2.347 295 V HA 0.327 4.447 4.120 -0.000 0.000 0.280 295 V C -2.200 173.819 176.094 -0.125 0.000 1.021 295 V CA -2.308 59.924 62.300 -0.113 0.000 0.847 295 V CB 1.128 32.836 31.823 -0.191 0.000 0.990 295 V HN 0.691 nan 8.190 nan 0.000 0.444 296 P HA 0.036 nan 4.420 nan 0.000 0.268 296 P C -0.027 177.175 177.300 -0.163 0.000 1.208 296 P CA 0.008 63.045 63.100 -0.104 0.000 0.777 296 P CB 0.396 32.060 31.700 -0.060 0.000 0.875 297 V N 2.080 121.914 119.914 -0.133 0.000 2.788 297 V HA 0.300 4.420 4.120 -0.000 0.000 0.307 297 V C 1.260 177.266 176.094 -0.148 0.000 1.069 297 V CA 1.676 63.888 62.300 -0.146 0.000 1.173 297 V CB -0.061 31.696 31.823 -0.110 0.000 0.925 297 V HN 0.911 nan 8.190 nan 0.000 0.492 298 G N 2.066 110.768 108.800 -0.162 0.000 3.085 298 G HA2 0.430 4.390 3.960 -0.000 0.000 0.264 298 G HA3 0.430 4.390 3.960 -0.000 0.000 0.264 298 G C 0.837 175.779 174.900 0.070 0.000 1.206 298 G CA 0.378 45.412 45.100 -0.110 0.000 0.809 298 G HN 0.673 nan 8.290 nan 0.000 0.592 299 T N -2.437 112.242 114.554 0.208 0.000 2.867 299 T HA -0.059 4.291 4.350 -0.000 0.000 0.268 299 T C 0.907 175.783 174.700 0.292 0.000 1.057 299 T CA 0.934 63.134 62.100 0.167 0.000 1.136 299 T CB -0.253 68.449 68.868 -0.278 0.000 0.874 299 T HN 0.233 nan 8.240 nan 0.000 0.466 300 Y N 3.766 124.110 120.300 0.073 0.000 2.539 300 Y HA 0.485 5.035 4.550 -0.000 0.000 0.352 300 Y C 0.268 176.091 175.900 -0.129 0.000 1.004 300 Y CA -1.022 56.993 58.100 -0.141 0.000 1.278 300 Y CB -0.239 38.144 38.460 -0.128 0.000 1.136 300 Y HN 0.500 nan 8.280 nan 0.000 0.528 301 S N 5.462 120.979 115.700 -0.306 0.000 2.636 301 S HA 0.688 5.158 4.470 -0.000 0.000 0.266 301 S C -1.511 172.957 174.600 -0.220 0.000 1.147 301 S CA -1.110 56.852 58.200 -0.395 0.000 0.815 301 S CB 1.486 64.511 63.200 -0.292 0.000 1.119 301 S HN 0.738 nan 8.310 nan 0.000 0.470 302 W N -0.503 120.688 121.300 -0.183 0.000 3.029 302 W HA 0.747 5.407 4.660 -0.000 0.000 0.339 302 W C -1.810 174.664 176.519 -0.075 0.000 1.198 302 W CA -1.021 56.248 57.345 -0.127 0.000 1.148 302 W CB 1.014 30.383 29.460 -0.152 0.000 1.451 302 W HN 0.698 nan 8.180 nan 0.000 0.564 303 T N 2.554 117.295 114.554 0.311 0.000 3.031 303 T HA 0.321 4.671 4.350 -0.000 0.000 0.305 303 T C -0.059 174.774 174.700 0.222 0.000 0.985 303 T CA -0.563 61.658 62.100 0.203 0.000 1.008 303 T CB 1.368 70.284 68.868 0.080 0.000 1.005 303 T HN 0.284 nan 8.240 nan 0.000 0.444 304 I N 3.159 123.879 120.570 0.250 0.000 2.845 304 I HA -0.028 4.142 4.170 -0.000 0.000 0.296 304 I C 0.647 176.817 176.117 0.089 0.000 1.216 304 I CA 0.134 61.526 61.300 0.154 0.000 1.438 304 I CB 0.470 38.554 38.000 0.140 0.000 1.342 304 I HN 0.385 nan 8.210 nan 0.000 0.577 305 Q N 5.984 125.822 119.800 0.063 0.000 2.566 305 Q HA 0.138 4.478 4.340 -0.000 0.000 0.221 305 Q C 1.135 177.156 176.000 0.035 0.000 1.195 305 Q CA -0.074 55.754 55.803 0.042 0.000 0.967 305 Q CB 0.582 29.339 28.738 0.032 0.000 1.337 305 Q HN 0.716 nan 8.270 nan 0.000 0.553 306 T N 1.404 115.977 114.554 0.031 0.000 2.564 306 T HA -0.230 4.120 4.350 -0.000 0.000 0.264 306 T C 1.014 175.724 174.700 0.017 0.000 1.100 306 T CA 2.049 64.163 62.100 0.023 0.000 1.171 306 T CB 0.061 68.936 68.868 0.012 0.000 0.863 306 T HN 0.494 nan 8.240 nan 0.000 0.430 307 D N 0.583 120.989 120.400 0.009 0.000 2.097 307 D HA -0.036 4.604 4.640 -0.000 0.000 0.195 307 D C 2.563 178.865 176.300 0.004 0.000 0.989 307 D CA 1.101 55.103 54.000 0.002 0.000 0.827 307 D CB -0.442 40.358 40.800 -0.001 0.000 0.966 307 D HN 0.296 nan 8.370 nan 0.000 0.456 308 S N 0.523 116.228 115.700 0.009 0.000 2.356 308 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 308 S C 1.853 176.461 174.600 0.015 0.000 1.032 308 S CA 1.200 59.404 58.200 0.007 0.000 1.005 308 S CB -0.118 63.086 63.200 0.008 0.000 0.867 308 S HN 0.200 nan 8.310 nan 0.000 0.449 309 E N 1.169 121.389 120.200 0.033 0.000 2.153 309 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 309 E C 1.953 178.593 176.600 0.067 0.000 0.988 309 E CA 1.504 57.942 56.400 0.063 0.000 0.811 309 E CB -0.554 29.202 29.700 0.093 0.000 0.746 309 E HN 0.398 nan 8.360 nan 0.000 0.466 310 T N 0.521 115.098 114.554 0.038 0.000 2.737 310 T HA -0.109 4.241 4.350 -0.000 0.000 0.265 310 T C 1.465 176.163 174.700 -0.003 0.000 1.038 310 T CA 1.456 63.566 62.100 0.016 0.000 1.144 310 T CB -0.228 68.632 68.868 -0.014 0.000 0.866 310 T HN 0.312 nan 8.240 nan 0.000 0.434 311 E N 1.157 121.352 120.200 -0.009 0.000 2.077 311 E HA -0.078 4.272 4.350 -0.000 0.000 0.193 311 E C 2.563 179.144 176.600 -0.031 0.000 0.989 311 E CA 1.000 57.388 56.400 -0.021 0.000 0.800 311 E CB -0.230 29.458 29.700 -0.020 0.000 0.746 311 E HN 0.469 nan 8.360 nan 0.000 0.452 312 A N 1.629 124.434 122.820 -0.024 0.000 1.858 312 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 312 A C 2.206 179.741 177.584 -0.082 0.000 1.190 312 A CA 0.988 52.994 52.037 -0.053 0.000 0.617 312 A CB -0.759 18.221 19.000 -0.032 0.000 0.827 312 A HN 0.225 nan 8.150 nan 0.000 0.443 313 L N -0.654 120.562 121.223 -0.011 0.000 2.012 313 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 313 L C 2.597 179.460 176.870 -0.011 0.000 1.073 313 L CA 2.114 56.968 54.840 0.022 0.000 0.748 313 L CB -0.381 41.779 42.059 0.168 0.000 0.891 313 L HN 0.442 nan 8.230 nan 0.000 0.431 314 K N -0.288 120.105 120.400 -0.012 0.000 2.026 314 K HA -0.269 4.051 4.320 -0.000 0.000 0.208 314 K C 2.128 178.705 176.600 -0.038 0.000 1.048 314 K CA 1.706 57.990 56.287 -0.006 0.000 0.929 314 K CB -0.135 32.354 32.500 -0.017 0.000 0.713 314 K HN 0.213 nan 8.250 nan 0.000 0.439 315 K N 0.863 121.216 120.400 -0.078 0.000 2.026 315 K HA -0.159 4.161 4.320 -0.000 0.000 0.208 315 K C 2.139 178.634 176.600 -0.175 0.000 1.048 315 K CA 1.299 57.525 56.287 -0.102 0.000 0.929 315 K CB -0.142 32.297 32.500 -0.103 0.000 0.713 315 K HN 0.136 nan 8.250 nan 0.000 0.439 316 A N 1.460 124.087 122.820 -0.321 0.000 1.873 316 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 316 A C 2.138 179.477 177.584 -0.408 0.000 1.193 316 A CA 1.931 53.566 52.037 -0.669 0.000 0.629 316 A CB -0.750 17.397 19.000 -1.421 0.000 0.826 316 A HN 0.373 nan 8.150 nan 0.000 0.447 317 I N -0.403 120.089 120.570 -0.130 0.000 2.142 317 I HA -0.250 3.920 4.170 -0.000 0.000 0.240 317 I C 2.267 178.431 176.117 0.078 0.000 1.078 317 I CA 1.229 62.611 61.300 0.137 0.000 1.343 317 I CB -0.388 37.747 38.000 0.224 0.000 1.046 317 I HN 0.272 nan 8.210 nan 0.000 0.405 318 L N 0.639 121.885 121.223 0.038 0.000 2.349 318 L HA -0.203 4.137 4.340 -0.000 0.000 0.220 318 L C 2.581 179.461 176.870 0.018 0.000 1.130 318 L CA 0.834 55.695 54.840 0.035 0.000 0.791 318 L CB -0.637 41.435 42.059 0.021 0.000 0.918 318 L HN 0.288 nan 8.230 nan 0.000 0.444 319 A N -0.252 122.563 122.820 -0.008 0.000 2.119 319 A HA 0.161 4.481 4.320 -0.000 0.000 0.216 319 A C 1.734 179.331 177.584 0.021 0.000 1.152 319 A CA 0.783 52.813 52.037 -0.012 0.000 0.708 319 A CB -0.461 18.506 19.000 -0.055 0.000 0.805 319 A HN 0.483 nan 8.150 nan 0.000 0.460 320 G N -0.769 108.061 108.800 0.051 0.000 2.314 320 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.292 320 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.292 320 G C -0.238 174.705 174.900 0.071 0.000 1.059 320 G CA 0.491 45.630 45.100 0.065 0.000 0.982 320 G HN 0.683 nan 8.290 nan 0.000 0.505 321 Q N -0.186 119.682 119.800 0.114 0.000 2.289 321 Q HA 0.312 4.652 4.340 -0.000 0.000 0.270 321 Q C -0.957 175.164 176.000 0.201 0.000 1.038 321 Q CA -1.186 54.684 55.803 0.113 0.000 0.812 321 Q CB 1.770 30.555 28.738 0.077 0.000 1.300 321 Q HN 0.280 nan 8.270 nan 0.000 0.427 322 D N 2.411 122.872 120.400 0.103 0.000 2.515 322 D HA 0.159 4.799 4.640 -0.000 0.000 0.232 322 D C -0.457 175.917 176.300 0.124 0.000 1.157 322 D CA 1.219 55.238 54.000 0.031 0.000 0.871 322 D CB 0.228 41.010 40.800 -0.030 0.000 1.200 322 D HN 0.335 nan 8.370 nan 0.000 0.466 323 F N -2.222 117.691 119.950 -0.062 0.000 2.719 323 F HA 0.539 5.066 4.527 -0.000 0.000 0.309 323 F C -1.216 174.514 175.800 -0.117 0.000 1.138 323 F CA -0.936 57.015 58.000 -0.081 0.000 0.943 323 F CB 1.139 40.088 39.000 -0.085 0.000 1.304 323 F HN 0.043 nan 8.300 nan 0.000 0.445 324 T N 2.059 116.644 114.554 0.052 0.000 2.876 324 T HA 0.810 5.160 4.350 -0.000 0.000 0.289 324 T C -1.170 173.551 174.700 0.035 0.000 1.014 324 T CA -0.954 61.099 62.100 -0.078 0.000 0.986 324 T CB 1.954 70.765 68.868 -0.095 0.000 1.021 324 T HN 1.003 nan 8.240 nan 0.000 0.458 325 R N 0.014 120.468 120.500 -0.077 0.000 2.692 325 R HA 0.768 5.108 4.340 -0.000 0.000 0.269 325 R C -1.680 174.572 176.300 -0.080 0.000 1.030 325 R CA -0.900 55.161 56.100 -0.065 0.000 0.882 325 R CB 1.139 31.413 30.300 -0.043 0.000 1.250 325 R HN 0.460 nan 8.270 nan 0.000 0.465 326 S N 2.274 117.956 115.700 -0.029 0.000 2.482 326 S HA 0.533 5.003 4.470 -0.000 0.000 0.303 326 S C -2.407 172.207 174.600 0.023 0.000 1.091 326 S CA -1.340 56.852 58.200 -0.014 0.000 1.057 326 S CB 1.810 64.942 63.200 -0.113 0.000 1.031 326 S HN 0.567 nan 8.310 nan 0.000 0.485 327 P HA 0.114 nan 4.420 nan 0.000 0.269 327 P C -0.725 176.557 177.300 -0.030 0.000 1.217 327 P CA -0.161 62.989 63.100 0.082 0.000 0.783 327 P CB 0.420 32.150 31.700 0.050 0.000 0.898 328 I N 1.543 122.117 120.570 0.007 0.000 2.452 328 I HA 0.122 4.292 4.170 -0.000 0.000 0.287 328 I C 1.045 177.157 176.117 -0.009 0.000 1.079 328 I CA -0.139 61.153 61.300 -0.013 0.000 1.387 328 I CB 0.664 38.667 38.000 0.006 0.000 1.404 328 I HN 0.203 nan 8.210 nan 0.000 0.522 329 V N 3.297 123.194 119.914 -0.029 0.000 3.119 329 V HA 0.651 4.771 4.120 -0.000 0.000 0.311 329 V C -0.912 175.206 176.094 0.041 0.000 1.259 329 V CA -0.731 61.582 62.300 0.022 0.000 1.067 329 V CB 2.023 33.843 31.823 -0.004 0.000 1.123 329 V HN 0.743 nan 8.190 nan 0.000 0.463 330 Q N -0.808 119.047 119.800 0.091 0.000 2.345 330 Q HA 0.735 5.075 4.340 -0.000 0.000 0.275 330 Q C -0.344 175.727 176.000 0.118 0.000 1.063 330 Q CA 0.173 56.023 55.803 0.080 0.000 0.819 330 Q CB 2.236 31.010 28.738 0.060 0.000 1.356 330 Q HN 1.694 nan 8.270 nan 0.000 0.418 331 G N -0.100 108.761 108.800 0.102 0.000 2.357 331 G HA2 0.119 4.079 3.960 -0.000 0.000 0.289 331 G HA3 0.119 4.079 3.960 -0.000 0.000 0.289 331 G C 0.324 175.276 174.900 0.087 0.000 1.302 331 G CA -0.230 44.934 45.100 0.107 0.000 0.936 331 G HN 0.724 nan 8.290 nan 0.000 0.513 332 G N -1.273 107.540 108.800 0.021 0.000 2.485 332 G HA2 0.321 4.281 3.960 -0.000 0.000 0.221 332 G HA3 0.321 4.281 3.960 -0.000 0.000 0.221 332 G C 0.906 175.851 174.900 0.075 0.000 1.115 332 G CA 2.716 47.816 45.100 0.000 0.000 0.751 332 G HN 1.664 nan 8.290 nan 0.000 0.567 333 T N -2.276 112.279 114.554 0.001 0.000 2.739 333 T HA 0.490 4.840 4.350 -0.000 0.000 0.303 333 T C -0.062 174.611 174.700 -0.046 0.000 1.389 333 T CA 0.102 62.245 62.100 0.071 0.000 1.001 333 T CB 1.003 69.981 68.868 0.184 0.000 1.436 333 T HN 0.237 nan 8.240 nan 0.000 0.500 334 T N 0.240 114.751 114.554 -0.072 0.000 2.810 334 T HA 0.667 5.017 4.350 -0.000 0.000 0.277 334 T C 1.062 175.319 174.700 -0.737 0.000 0.973 334 T CA -0.106 61.807 62.100 -0.311 0.000 0.949 334 T CB 0.716 69.493 68.868 -0.153 0.000 1.075 334 T HN 0.807 nan 8.240 nan 0.000 0.537 335 A N 0.289 122.550 122.820 -0.932 0.000 2.460 335 A HA 0.213 4.533 4.320 -0.000 0.000 0.258 335 A C 1.301 178.531 177.584 -0.589 0.000 1.300 335 A CA -0.105 51.210 52.037 -1.205 0.000 0.913 335 A CB -0.544 17.459 19.000 -1.661 0.000 1.031 335 A HN 0.847 nan 8.150 nan 0.000 0.512 336 D N 0.325 120.533 120.400 -0.321 0.000 2.323 336 D HA -0.013 4.627 4.640 -0.000 0.000 0.239 336 D C 0.375 176.681 176.300 0.009 0.000 1.129 336 D CA 0.268 54.196 54.000 -0.119 0.000 0.865 336 D CB -0.474 40.305 40.800 -0.035 0.000 0.913 336 D HN 0.696 nan 8.370 nan 0.000 0.517 337 H N -3.156 115.856 119.070 -0.098 0.000 2.967 337 H HA 0.419 4.975 4.556 0.000 0.000 0.318 337 H C -3.447 171.905 175.328 0.040 0.000 1.375 337 H CA -1.802 54.236 56.048 -0.018 0.000 1.132 337 H CB 0.013 29.778 29.762 0.004 0.000 1.848 337 H HN -0.321 nan 8.280 nan 0.000 0.524 338 P HA -0.018 nan 4.420 nan 0.000 0.268 338 P C 1.270 178.657 177.300 0.145 0.000 1.204 338 P CA -0.300 62.865 63.100 0.109 0.000 0.768 338 P CB 0.770 32.554 31.700 0.140 0.000 0.842 339 L N 4.276 125.568 121.223 0.114 0.000 2.189 339 L HA -0.064 4.276 4.340 -0.000 0.000 0.214 339 L C 0.480 177.517 176.870 0.279 0.000 1.097 339 L CA 2.001 56.936 54.840 0.159 0.000 0.764 339 L CB -0.133 41.971 42.059 0.076 0.000 0.900 339 L HN 0.272 nan 8.230 nan 0.000 0.436 340 I N -0.135 120.558 120.570 0.205 0.000 2.439 340 I HA 0.277 4.447 4.170 -0.000 0.000 0.285 340 I C 0.430 176.662 176.117 0.192 0.000 1.021 340 I CA -0.476 60.934 61.300 0.182 0.000 1.091 340 I CB 1.324 39.344 38.000 0.034 0.000 1.242 340 I HN 0.227 nan 8.210 nan 0.000 0.439 341 E N 4.169 124.518 120.200 0.248 0.000 3.432 341 E HA 0.156 4.506 4.350 -0.000 0.000 0.385 341 E C -0.162 176.600 176.600 0.269 0.000 0.439 341 E CA -0.165 56.365 56.400 0.217 0.000 2.317 341 E CB 0.442 30.253 29.700 0.185 0.000 2.175 341 E HN 0.588 nan 8.360 nan 0.000 0.450 342 D N -0.515 120.022 120.400 0.230 0.000 2.395 342 D HA 0.078 4.718 4.640 -0.000 0.000 0.213 342 D C -0.414 175.964 176.300 0.129 0.000 1.110 342 D CA 0.012 54.150 54.000 0.231 0.000 0.835 342 D CB 0.400 41.270 40.800 0.116 0.000 0.965 342 D HN -0.067 nan 8.370 nan 0.000 0.505 343 T N 0.688 115.350 114.554 0.180 0.000 2.815 343 T HA 0.544 4.894 4.350 -0.000 0.000 0.289 343 T C -1.115 173.708 174.700 0.204 0.000 1.000 343 T CA -0.621 61.497 62.100 0.029 0.000 0.958 343 T CB 0.644 69.550 68.868 0.063 0.000 0.944 343 T HN 0.245 nan 8.240 nan 0.000 0.442 344 Y N 0.603 121.009 120.300 0.177 0.000 2.774 344 Y HA 0.664 5.214 4.550 0.000 0.000 0.346 344 Y C -2.012 174.100 175.900 0.352 0.000 1.222 344 Y CA -1.764 56.471 58.100 0.225 0.000 1.088 344 Y CB 0.696 39.245 38.460 0.150 0.000 1.354 344 Y HN 0.431 nan 8.280 nan 0.000 0.455 345 I N 2.145 123.028 120.570 0.522 0.000 2.339 345 I HA 0.308 4.478 4.170 -0.000 0.000 0.290 345 I C -0.608 175.815 176.117 0.510 0.000 0.994 345 I CA -0.551 61.031 61.300 0.469 0.000 1.191 345 I CB 1.711 39.875 38.000 0.273 0.000 1.343 345 I HN 0.674 nan 8.210 nan 0.000 0.458 346 E N 6.635 127.226 120.200 0.651 0.000 2.109 346 E HA 0.407 4.757 4.350 -0.000 0.000 0.278 346 E C -1.492 175.428 176.600 0.534 0.000 0.954 346 E CA -0.565 56.230 56.400 0.659 0.000 0.779 346 E CB 1.524 31.787 29.700 0.939 0.000 1.093 346 E HN 0.337 nan 8.360 nan 0.000 0.401 347 V N 5.158 125.232 119.914 0.267 0.000 2.313 347 V HA 0.125 4.245 4.120 -0.000 0.000 0.278 347 V C -0.223 175.733 176.094 -0.231 0.000 1.017 347 V CA -0.782 61.565 62.300 0.079 0.000 0.823 347 V CB 1.320 33.158 31.823 0.026 0.000 1.010 347 V HN 0.663 nan 8.190 nan 0.000 0.443 348 D N 4.655 124.976 120.400 -0.132 0.000 2.456 348 D HA 0.291 4.931 4.640 -0.000 0.000 0.219 348 D C 1.050 177.202 176.300 -0.248 0.000 1.126 348 D CA -0.156 53.606 54.000 -0.396 0.000 0.890 348 D CB 1.326 42.231 40.800 0.175 0.000 1.025 348 D HN 0.409 nan 8.370 nan 0.000 0.511 349 L N 2.602 123.614 121.223 -0.352 0.000 2.012 349 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 349 L C 2.316 179.041 176.870 -0.241 0.000 1.073 349 L CA 1.024 55.687 54.840 -0.295 0.000 0.748 349 L CB -0.269 41.606 42.059 -0.305 0.000 0.891 349 L HN 0.474 nan 8.230 nan 0.000 0.431 350 E N 0.517 120.638 120.200 -0.131 0.000 2.070 350 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 350 E C 1.575 178.202 176.600 0.047 0.000 1.004 350 E CA 1.592 57.984 56.400 -0.012 0.000 0.805 350 E CB 0.116 29.855 29.700 0.066 0.000 0.744 350 E HN 0.461 nan 8.360 nan 0.000 0.451 351 N N 0.061 118.802 118.700 0.068 0.000 2.280 351 N HA -0.052 4.688 4.740 -0.000 0.000 0.192 351 N C -0.158 175.415 175.510 0.105 0.000 1.109 351 N CA 0.306 53.428 53.050 0.120 0.000 0.855 351 N CB 0.644 39.241 38.487 0.185 0.000 0.974 351 N HN 0.104 nan 8.380 nan 0.000 0.482 352 Q N 0.669 120.482 119.800 0.022 0.000 2.453 352 Q HA -0.221 4.119 4.340 -0.000 0.000 0.294 352 Q C -1.094 174.920 176.000 0.023 0.000 1.295 352 Q CA 0.858 56.656 55.803 -0.009 0.000 0.853 352 Q CB -1.930 26.844 28.738 0.060 0.000 1.193 352 Q HN 0.518 nan 8.270 nan 0.000 0.461 353 H N -0.550 118.453 119.070 -0.111 0.000 2.747 353 H HA 0.728 5.284 4.556 -0.000 0.000 0.371 353 H C -1.023 174.111 175.328 -0.322 0.000 1.161 353 H CA -0.791 55.088 56.048 -0.282 0.000 1.167 353 H CB 1.348 30.861 29.762 -0.414 0.000 1.732 353 H HN 0.404 nan 8.280 nan 0.000 0.544 354 M N 3.703 122.879 119.600 -0.707 0.000 2.393 354 M HA 0.317 4.797 4.480 -0.000 0.000 0.299 354 M C -1.898 174.212 176.300 -0.316 0.000 1.103 354 M CA -0.470 54.661 55.300 -0.282 0.000 0.910 354 M CB 2.087 34.571 32.600 -0.194 0.000 1.659 354 M HN 0.466 nan 8.290 nan 0.000 0.445 355 W N 3.300 124.721 121.300 0.203 0.000 2.781 355 W HA 0.403 5.063 4.660 0.000 0.000 0.345 355 W C -1.545 175.114 176.519 0.233 0.000 1.085 355 W CA -0.636 56.830 57.345 0.203 0.000 1.198 355 W CB 1.683 31.358 29.460 0.358 0.000 1.423 355 W HN 0.607 nan 8.180 nan 0.000 0.532 356 Y N 2.729 123.130 120.300 0.169 0.000 2.426 356 Y HA 0.370 4.920 4.550 -0.000 0.000 0.325 356 Y C -1.588 174.268 175.900 -0.074 0.000 0.989 356 Y CA -1.619 56.519 58.100 0.064 0.000 1.284 356 Y CB -0.038 38.414 38.460 -0.013 0.000 1.104 356 Y HN 0.208 nan 8.280 nan 0.000 0.481 357 Y N 4.867 124.786 120.300 -0.635 0.000 2.316 357 Y HA 0.463 5.013 4.550 0.000 0.000 0.331 357 Y C 0.288 175.641 175.900 -0.913 0.000 1.083 357 Y CA -0.299 57.358 58.100 -0.737 0.000 1.206 357 Y CB 1.032 38.964 38.460 -0.880 0.000 1.195 357 Y HN 0.310 nan 8.280 nan 0.000 0.497 358 K N 3.630 123.687 120.400 -0.572 0.000 2.450 358 K HA 0.182 4.502 4.320 -0.000 0.000 0.257 358 K C -0.822 175.677 176.600 -0.168 0.000 0.953 358 K CA -0.485 55.555 56.287 -0.412 0.000 0.844 358 K CB 0.828 33.099 32.500 -0.383 0.000 1.103 358 K HN 0.763 nan 8.250 nan 0.000 0.429 359 D N 3.351 123.701 120.400 -0.083 0.000 2.686 359 D HA -0.218 4.422 4.640 -0.000 0.000 0.235 359 D C 0.736 177.033 176.300 -0.004 0.000 1.160 359 D CA 1.690 55.677 54.000 -0.022 0.000 0.645 359 D CB -0.882 39.907 40.800 -0.018 0.000 1.039 359 D HN 1.037 nan 8.370 nan 0.000 0.423 360 G N -0.627 108.186 108.800 0.021 0.000 2.284 360 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.261 360 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.261 360 G C 0.350 175.326 174.900 0.127 0.000 0.997 360 G CA 0.904 46.055 45.100 0.085 0.000 0.621 360 G HN 0.496 nan 8.290 nan 0.000 0.534 361 K N 0.360 120.765 120.400 0.009 0.000 2.164 361 K HA 0.586 4.906 4.320 -0.000 0.000 0.258 361 K C 0.184 176.636 176.600 -0.247 0.000 0.951 361 K CA -0.889 55.361 56.287 -0.061 0.000 0.844 361 K CB 2.765 35.229 32.500 -0.060 0.000 1.099 361 K HN 0.009 nan 8.250 nan 0.000 0.435 362 V N 3.202 122.895 119.914 -0.369 0.000 2.409 362 V HA -0.051 4.069 4.120 -0.000 0.000 0.270 362 V C 1.092 177.031 176.094 -0.258 0.000 1.019 362 V CA 0.485 62.472 62.300 -0.522 0.000 1.066 362 V CB 0.225 31.832 31.823 -0.359 0.000 1.021 362 V HN 1.000 nan 8.190 nan 0.000 0.476 363 A N 5.669 128.332 122.820 -0.262 0.000 2.132 363 A HA 0.484 4.804 4.320 -0.000 0.000 0.213 363 A C 0.513 178.105 177.584 0.014 0.000 1.154 363 A CA 0.514 52.496 52.037 -0.092 0.000 0.753 363 A CB 0.175 19.140 19.000 -0.058 0.000 0.826 363 A HN 0.725 nan 8.150 nan 0.000 0.469 364 L N -0.621 120.611 121.223 0.016 0.000 2.765 364 L HA 0.407 4.747 4.340 -0.000 0.000 0.254 364 L C -2.093 174.765 176.870 -0.020 0.000 0.939 364 L CA -0.671 54.179 54.840 0.017 0.000 0.949 364 L CB 1.716 43.810 42.059 0.058 0.000 1.521 364 L HN 0.487 nan 8.230 nan 0.000 0.434 365 E N 1.917 122.051 120.200 -0.111 0.000 2.433 365 E HA 0.795 5.145 4.350 -0.000 0.000 0.278 365 E C -1.442 174.927 176.600 -0.384 0.000 0.976 365 E CA -0.735 55.498 56.400 -0.277 0.000 0.793 365 E CB 2.912 32.440 29.700 -0.286 0.000 1.311 365 E HN 0.535 nan 8.360 nan 0.000 0.460 366 T N 0.124 114.217 114.554 -0.768 0.000 2.843 366 T HA 0.210 4.560 4.350 -0.000 0.000 0.337 366 T C -1.797 172.307 174.700 -0.994 0.000 1.754 366 T CA -0.690 60.990 62.100 -0.699 0.000 1.052 366 T CB 1.433 70.032 68.868 -0.448 0.000 1.588 366 T HN 0.524 nan 8.240 nan 0.000 0.493 367 D N 1.040 121.109 120.400 -0.553 0.000 2.344 367 D HA 0.619 5.259 4.640 -0.000 0.000 0.244 367 D C 0.419 176.586 176.300 -0.222 0.000 1.134 367 D CA 0.315 54.139 54.000 -0.293 0.000 0.930 367 D CB 0.616 41.404 40.800 -0.020 0.000 1.175 367 D HN 0.660 nan 8.370 nan 0.000 0.437 368 I N -2.599 117.936 120.570 -0.058 0.000 3.467 368 I HA 0.648 4.818 4.170 -0.000 0.000 0.314 368 I C -1.372 174.828 176.117 0.138 0.000 1.177 368 I CA -1.057 60.274 61.300 0.052 0.000 0.943 368 I CB 1.473 39.426 38.000 -0.078 0.000 1.338 368 I HN 0.056 nan 8.210 nan 0.000 0.482 369 V N 1.731 121.710 119.914 0.109 0.000 2.509 369 V HA 0.560 4.680 4.120 -0.000 0.000 0.289 369 V C 0.227 176.348 176.094 0.045 0.000 1.026 369 V CA -0.099 62.250 62.300 0.081 0.000 0.872 369 V CB 0.606 32.445 31.823 0.026 0.000 1.017 369 V HN 1.099 nan 8.190 nan 0.000 0.436 370 S N 3.855 119.554 115.700 -0.001 0.000 2.625 370 S HA 0.614 5.084 4.470 -0.000 0.000 0.258 370 S C 0.794 175.431 174.600 0.063 0.000 1.256 370 S CA 0.139 58.319 58.200 -0.033 0.000 0.983 370 S CB 0.865 63.955 63.200 -0.183 0.000 1.032 370 S HN 1.187 nan 8.310 nan 0.000 0.572 371 G N 0.074 108.908 108.800 0.058 0.000 2.594 371 G HA2 0.362 4.322 3.960 -0.000 0.000 0.243 371 G HA3 0.362 4.322 3.960 -0.000 0.000 0.243 371 G C -0.066 174.952 174.900 0.197 0.000 1.229 371 G CA -0.896 44.269 45.100 0.108 0.000 0.843 371 G HN 0.943 nan 8.290 nan 0.000 0.578 372 K N 1.360 121.856 120.400 0.159 0.000 2.219 372 K HA 0.213 4.533 4.320 -0.000 0.000 0.258 372 K C -2.035 174.703 176.600 0.231 0.000 1.008 372 K CA -1.174 55.235 56.287 0.202 0.000 0.928 372 K CB 0.836 33.362 32.500 0.044 0.000 0.983 372 K HN 0.059 nan 8.250 nan 0.000 0.484 373 P HA -0.246 nan 4.420 nan 0.000 0.217 373 P C 1.039 178.421 177.300 0.136 0.000 1.148 373 P CA 1.838 65.079 63.100 0.234 0.000 0.834 373 P CB -0.080 31.703 31.700 0.138 0.000 0.783 374 T N -5.595 109.012 114.554 0.088 0.000 2.985 374 T HA -0.015 4.335 4.350 -0.000 0.000 0.266 374 T C 0.914 175.661 174.700 0.078 0.000 1.076 374 T CA 1.261 63.402 62.100 0.067 0.000 1.135 374 T CB -0.949 67.943 68.868 0.039 0.000 0.890 374 T HN 0.182 nan 8.240 nan 0.000 0.480 375 T N -0.161 114.442 114.554 0.083 0.000 3.542 375 T HA 0.520 4.870 4.350 -0.000 0.000 0.276 375 T C -3.292 171.471 174.700 0.104 0.000 1.412 375 T CA -1.884 60.275 62.100 0.098 0.000 1.664 375 T CB 1.020 69.950 68.868 0.104 0.000 0.863 375 T HN 0.023 nan 8.240 nan 0.000 0.661 376 P HA 0.221 nan 4.420 nan 0.000 0.269 376 P C 0.107 177.443 177.300 0.060 0.000 1.215 376 P CA 0.016 63.165 63.100 0.081 0.000 0.780 376 P CB 0.335 32.081 31.700 0.077 0.000 0.898 377 T N 4.432 118.996 114.554 0.017 0.000 2.794 377 T HA 0.262 4.612 4.350 -0.000 0.000 0.296 377 T C -1.892 172.836 174.700 0.047 0.000 0.949 377 T CA -0.836 61.276 62.100 0.021 0.000 1.101 377 T CB -0.255 68.601 68.868 -0.020 0.000 0.905 377 T HN 0.387 nan 8.240 nan 0.000 0.516 378 P HA 0.371 nan 4.420 nan 0.000 0.272 378 P C -0.850 176.616 177.300 0.277 0.000 1.223 378 P CA -0.542 62.657 63.100 0.164 0.000 0.784 378 P CB 0.701 32.509 31.700 0.180 0.000 0.923 379 A N 1.424 124.374 122.820 0.217 0.000 2.279 379 A HA 0.800 5.120 4.320 -0.000 0.000 0.303 379 A C 0.463 178.081 177.584 0.058 0.000 1.108 379 A CA 0.149 52.285 52.037 0.166 0.000 0.830 379 A CB 0.264 19.322 19.000 0.097 0.000 1.106 379 A HN 0.893 nan 8.150 nan 0.000 0.493 380 G N -1.691 106.951 108.800 -0.263 0.000 2.333 380 G HA2 0.406 4.366 3.960 -0.000 0.000 0.330 380 G HA3 0.406 4.366 3.960 -0.000 0.000 0.330 380 G C -1.252 172.952 174.900 -1.160 0.000 1.465 380 G CA -0.362 44.290 45.100 -0.746 0.000 0.996 380 G HN 1.292 nan 8.290 nan 0.000 0.655 381 V N 1.839 121.273 119.914 -0.800 0.000 2.338 381 V HA 0.518 4.638 4.120 -0.000 0.000 0.255 381 V C 0.044 175.885 176.094 -0.421 0.000 1.082 381 V CA 0.128 62.135 62.300 -0.490 0.000 0.951 381 V CB -0.970 30.720 31.823 -0.221 0.000 1.102 381 V HN 0.485 nan 8.190 nan 0.000 0.489 382 F N 4.089 124.081 119.950 0.069 0.000 2.561 382 F HA 0.871 5.398 4.527 -0.000 0.000 0.384 382 F C -0.126 175.785 175.800 0.184 0.000 1.131 382 F CA -1.242 56.827 58.000 0.115 0.000 1.133 382 F CB 0.929 39.933 39.000 0.006 0.000 1.506 382 F HN 0.500 nan 8.300 nan 0.000 0.499 383 Y N -3.054 117.316 120.300 0.117 0.000 2.583 383 Y HA 0.526 5.076 4.550 -0.000 0.000 0.330 383 Y C -1.743 174.137 175.900 -0.034 0.000 1.185 383 Y CA -2.190 55.859 58.100 -0.085 0.000 1.107 383 Y CB -0.069 38.157 38.460 -0.389 0.000 1.344 383 Y HN 0.292 nan 8.280 nan 0.000 0.463 384 V N 5.004 124.788 119.914 -0.217 0.000 2.324 384 V HA -0.088 4.032 4.120 -0.000 0.000 0.244 384 V C 0.859 176.687 176.094 -0.445 0.000 1.144 384 V CA 0.295 62.353 62.300 -0.403 0.000 1.158 384 V CB -0.967 30.682 31.823 -0.289 0.000 1.254 384 V HN 0.939 nan 8.190 nan 0.000 0.492 385 W N 3.244 124.113 121.300 -0.718 0.000 3.180 385 W HA 0.293 4.952 4.660 -0.000 0.000 0.254 385 W C 0.260 176.654 176.519 -0.208 0.000 1.318 385 W CA -0.337 56.675 57.345 -0.555 0.000 1.608 385 W CB -0.260 28.832 29.460 -0.614 0.000 1.124 385 W HN 0.611 nan 8.180 nan 0.000 0.694 386 N N 0.763 119.160 118.700 -0.505 0.000 2.928 386 N HA 0.190 4.929 4.740 -0.000 0.000 0.247 386 N C -1.931 173.318 175.510 -0.435 0.000 1.141 386 N CA -0.457 52.370 53.050 -0.372 0.000 0.977 386 N CB 1.516 39.778 38.487 -0.375 0.000 1.663 386 N HN -0.127 nan 8.380 nan 0.000 0.509 387 K N 1.374 121.642 120.400 -0.221 0.000 2.323 387 K HA 0.445 4.765 4.320 -0.000 0.000 0.259 387 K C -1.142 175.563 176.600 0.175 0.000 0.947 387 K CA -0.638 55.578 56.287 -0.119 0.000 0.819 387 K CB 2.060 34.314 32.500 -0.410 0.000 1.109 387 K HN 0.503 nan 8.250 nan 0.000 0.429 388 E N 3.086 123.518 120.200 0.386 0.000 2.290 388 E HA 0.157 4.507 4.350 -0.000 0.000 0.274 388 E C -1.254 175.491 176.600 0.243 0.000 0.889 388 E CA -0.488 56.102 56.400 0.316 0.000 0.760 388 E CB 1.512 31.381 29.700 0.282 0.000 1.206 388 E HN 0.479 nan 8.360 nan 0.000 0.419 389 E N 2.639 122.881 120.200 0.069 0.000 2.250 389 E HA 0.177 4.527 4.350 -0.000 0.000 0.269 389 E C -0.890 175.617 176.600 -0.156 0.000 1.018 389 E CA -0.810 55.467 56.400 -0.205 0.000 0.873 389 E CB 0.814 30.358 29.700 -0.260 0.000 1.134 389 E HN 0.494 nan 8.360 nan 0.000 0.403 390 D N 0.397 120.641 120.400 -0.259 0.000 2.803 390 D HA -0.194 4.446 4.640 -0.000 0.000 0.233 390 D C -0.889 175.342 176.300 -0.114 0.000 1.182 390 D CA 0.897 54.788 54.000 -0.181 0.000 0.726 390 D CB -0.948 39.764 40.800 -0.147 0.000 0.987 390 D HN 0.463 nan 8.370 nan 0.000 0.412 391 A N 0.325 123.072 122.820 -0.120 0.000 2.322 391 A HA 0.792 5.112 4.320 -0.000 0.000 0.327 391 A C 0.291 177.755 177.584 -0.201 0.000 1.134 391 A CA -0.432 51.529 52.037 -0.128 0.000 0.831 391 A CB 1.597 20.531 19.000 -0.110 0.000 1.288 391 A HN 0.070 nan 8.150 nan 0.000 0.472 392 T N 2.626 117.053 114.554 -0.212 0.000 2.934 392 T HA 0.393 4.743 4.350 -0.000 0.000 0.328 392 T C -0.611 173.922 174.700 -0.278 0.000 1.068 392 T CA -0.431 61.535 62.100 -0.223 0.000 1.018 392 T CB 0.349 69.125 68.868 -0.154 0.000 1.009 392 T HN 0.384 nan 8.240 nan 0.000 0.471 393 L N 3.722 124.724 121.223 -0.368 0.000 2.361 393 L HA 0.382 4.722 4.340 -0.000 0.000 0.278 393 L C 0.693 177.393 176.870 -0.283 0.000 1.113 393 L CA 0.369 54.981 54.840 -0.380 0.000 0.849 393 L CB -0.342 41.432 42.059 -0.476 0.000 1.155 393 L HN 0.498 nan 8.230 nan 0.000 0.452 394 K N 2.002 122.209 120.400 -0.322 0.000 2.164 394 K HA 0.778 5.098 4.320 -0.000 0.000 0.258 394 K C 0.238 176.417 176.600 -0.702 0.000 0.951 394 K CA -0.496 55.506 56.287 -0.475 0.000 0.844 394 K CB 2.506 34.821 32.500 -0.308 0.000 1.099 394 K HN 0.814 nan 8.250 nan 0.000 0.435 395 G N 0.358 108.361 108.800 -1.329 0.000 2.753 395 G HA2 0.472 4.432 3.960 -0.000 0.000 0.303 395 G HA3 0.472 4.432 3.960 -0.000 0.000 0.303 395 G C -1.317 173.087 174.900 -0.827 0.000 1.242 395 G CA -0.329 44.084 45.100 -1.146 0.000 0.810 395 G HN 0.417 nan 8.290 nan 0.000 0.515 396 T N 0.311 114.717 114.554 -0.247 0.000 2.900 396 T HA 0.606 4.956 4.350 -0.000 0.000 0.303 396 T C -0.659 174.214 174.700 0.287 0.000 1.142 396 T CA -0.554 61.575 62.100 0.050 0.000 1.007 396 T CB 1.894 70.771 68.868 0.015 0.000 1.156 396 T HN 0.519 nan 8.240 nan 0.000 0.490 401 T N 1.020 115.603 114.554 0.048 0.000 3.854 401 T HA 0.011 4.361 4.350 -0.000 0.000 0.267 401 T C -2.874 171.867 174.700 0.069 0.000 0.611 401 T CA -0.581 61.550 62.100 0.052 0.000 1.467 401 T CB -0.218 68.687 68.868 0.061 0.000 1.591 401 T HN 0.557 nan 8.240 nan 0.000 0.712 402 P HA 0.266 nan 4.420 nan 0.000 0.263 402 P C -0.594 176.705 177.300 -0.002 0.000 1.175 402 P CA 0.027 63.103 63.100 -0.041 0.000 0.761 402 P CB 0.135 31.795 31.700 -0.066 0.000 0.794 403 Y N -0.331 119.900 120.300 -0.114 0.000 2.698 403 Y HA 0.880 5.430 4.550 -0.000 0.000 0.332 403 Y C -0.584 175.210 175.900 -0.177 0.000 1.119 403 Y CA -1.409 56.603 58.100 -0.147 0.000 1.109 403 Y CB 0.776 39.130 38.460 -0.176 0.000 1.308 403 Y HN 0.415 nan 8.280 nan 0.000 0.499 404 E N 0.087 120.361 120.200 0.124 0.000 2.506 404 E HA 0.576 4.926 4.350 -0.000 0.000 0.308 404 E C -1.929 174.651 176.600 -0.033 0.000 0.931 404 E CA -0.433 55.942 56.400 -0.041 0.000 0.800 404 E CB 0.642 30.266 29.700 -0.127 0.000 1.292 404 E HN 1.258 nan 8.360 nan 0.000 0.401 405 S N 1.628 117.275 115.700 -0.089 0.000 2.561 405 S HA 0.857 5.327 4.470 -0.000 0.000 0.303 405 S C -2.933 171.536 174.600 -0.218 0.000 1.110 405 S CA -1.735 56.327 58.200 -0.230 0.000 1.034 405 S CB 1.816 64.756 63.200 -0.432 0.000 1.010 405 S HN 0.357 nan 8.310 nan 0.000 0.482 406 P HA 0.486 nan 4.420 nan 0.000 0.280 406 P C -1.122 176.130 177.300 -0.079 0.000 1.244 406 P CA -0.479 62.544 63.100 -0.130 0.000 0.784 406 P CB 0.963 32.609 31.700 -0.091 0.000 0.913 407 V N 3.557 123.392 119.914 -0.132 0.000 2.760 407 V HA 0.233 4.353 4.120 -0.000 0.000 0.309 407 V C 1.058 177.066 176.094 -0.143 0.000 1.077 407 V CA -0.597 61.648 62.300 -0.091 0.000 0.910 407 V CB 2.011 33.727 31.823 -0.179 0.000 1.008 407 V HN 0.500 nan 8.190 nan 0.000 0.424 408 N N 1.973 120.569 118.700 -0.174 0.000 2.142 408 N HA -0.059 4.681 4.740 -0.000 0.000 0.186 408 N C -0.431 174.582 175.510 -0.828 0.000 1.023 408 N CA 1.636 54.391 53.050 -0.493 0.000 0.852 408 N CB 0.074 38.258 38.487 -0.505 0.000 0.998 408 N HN 0.653 nan 8.380 nan 0.000 0.424 409 Y N -1.255 118.967 120.300 -0.131 0.000 2.391 409 Y HA 0.352 4.902 4.550 -0.000 0.000 0.341 409 Y C -0.678 175.339 175.900 0.195 0.000 0.965 409 Y CA -1.059 56.907 58.100 -0.224 0.000 1.067 409 Y CB 1.700 39.916 38.460 -0.406 0.000 1.199 409 Y HN 0.013 nan 8.280 nan 0.000 0.450 410 W N 6.577 127.969 121.300 0.153 0.000 2.739 410 W HA 0.673 5.333 4.660 -0.000 0.000 0.331 410 W C -1.945 174.674 176.519 0.167 0.000 1.049 410 W CA -1.390 56.049 57.345 0.157 0.000 1.234 410 W CB 1.738 31.226 29.460 0.047 0.000 1.404 410 W HN 0.516 nan 8.180 nan 0.000 0.477 411 M N 8.857 128.189 119.600 -0.448 0.000 1.956 411 M HA 0.182 4.662 4.480 -0.000 0.000 0.256 411 M C -2.478 173.005 176.300 -1.362 0.000 0.869 411 M CA -1.598 53.240 55.300 -0.769 0.000 0.886 411 M CB 1.558 33.941 32.600 -0.362 0.000 1.739 411 M HN 0.009 nan 8.290 nan 0.000 0.381 412 P HA 0.130 nan 4.420 nan 0.000 0.269 412 P C 0.081 176.689 177.300 -1.153 0.000 1.209 412 P CA 0.120 62.243 63.100 -1.628 0.000 0.776 412 P CB 1.099 31.858 31.700 -1.568 0.000 0.876 413 I N -1.322 118.915 120.570 -0.556 0.000 4.592 413 I HA 0.259 4.429 4.170 -0.000 0.000 0.329 413 I C 0.056 176.056 176.117 -0.195 0.000 1.309 413 I CA -0.151 60.952 61.300 -0.329 0.000 1.243 413 I CB 0.450 38.288 38.000 -0.270 0.000 1.241 413 I HN 0.173 nan 8.210 nan 0.000 0.434 414 D N 0.045 120.318 120.400 -0.211 0.000 2.758 414 D HA 0.213 4.853 4.640 -0.000 0.000 0.279 414 D C -0.495 175.707 176.300 -0.164 0.000 1.111 414 D CA -0.764 52.949 54.000 -0.478 0.000 1.109 414 D CB 0.123 40.561 40.800 -0.604 0.000 1.428 414 D HN 0.275 nan 8.370 nan 0.000 0.586 415 W N -0.726 120.621 121.300 0.078 0.000 3.330 415 W HA 0.197 4.857 4.660 -0.000 0.000 0.348 415 W C 1.105 177.677 176.519 0.088 0.000 1.205 415 W CA -0.034 57.335 57.345 0.040 0.000 1.841 415 W CB 0.519 29.963 29.460 -0.026 0.000 1.084 415 W HN 0.469 nan 8.180 nan 0.000 0.665 416 T N -3.634 111.074 114.554 0.256 0.000 3.145 416 T HA 0.435 4.785 4.350 -0.000 0.000 0.281 416 T C 1.349 176.173 174.700 0.207 0.000 1.003 416 T CA 0.352 62.573 62.100 0.202 0.000 0.901 416 T CB 0.360 69.313 68.868 0.141 0.000 1.112 416 T HN 0.224 nan 8.240 nan 0.000 0.535 417 G N 0.750 109.721 108.800 0.285 0.000 2.159 417 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.227 417 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.227 417 G C -0.079 175.046 174.900 0.376 0.000 0.986 417 G CA -0.173 45.131 45.100 0.340 0.000 0.651 417 G HN 0.718 nan 8.290 nan 0.000 0.523 418 V N 0.717 120.764 119.914 0.221 0.000 2.498 418 V HA 0.787 4.907 4.120 -0.000 0.000 0.279 418 V C 0.969 177.105 176.094 0.070 0.000 1.048 418 V CA 0.792 63.178 62.300 0.142 0.000 0.967 418 V CB 1.121 32.898 31.823 -0.077 0.000 0.988 418 V HN 1.148 nan 8.190 nan 0.000 0.473 419 G N 4.101 113.008 108.800 0.178 0.000 2.634 419 G HA2 0.654 4.614 3.960 -0.000 0.000 0.309 419 G HA3 0.654 4.614 3.960 -0.000 0.000 0.309 419 G C -1.592 173.327 174.900 0.032 0.000 1.299 419 G CA -0.768 44.213 45.100 -0.197 0.000 0.798 419 G HN 0.522 nan 8.290 nan 0.000 0.490 420 I N 1.438 121.954 120.570 -0.090 0.000 2.378 420 I HA 0.561 4.731 4.170 -0.000 0.000 0.291 420 I C -0.297 175.979 176.117 0.264 0.000 0.992 420 I CA -0.798 60.515 61.300 0.021 0.000 1.154 420 I CB 1.937 39.899 38.000 -0.062 0.000 1.315 420 I HN 0.836 nan 8.210 nan 0.000 0.448 421 H N 2.298 121.539 119.070 0.286 0.000 2.990 421 H HA 0.520 5.076 4.556 -0.000 0.000 0.336 421 H C -1.578 173.833 175.328 0.139 0.000 1.306 421 H CA -1.451 54.777 56.048 0.300 0.000 1.118 421 H CB 0.535 30.544 29.762 0.412 0.000 1.856 421 H HN 0.536 nan 8.280 nan 0.000 0.538 422 D N 0.063 120.686 120.400 0.371 0.000 2.344 422 D HA 0.422 5.062 4.640 -0.000 0.000 0.244 422 D C -0.457 175.904 176.300 0.101 0.000 1.134 422 D CA -0.456 53.645 54.000 0.167 0.000 0.930 422 D CB 1.061 41.944 40.800 0.139 0.000 1.175 422 D HN 0.730 nan 8.370 nan 0.000 0.437 423 S N -0.297 115.264 115.700 -0.232 0.000 2.496 423 S HA 0.238 4.708 4.470 -0.000 0.000 0.221 423 S C -0.589 173.564 174.600 -0.744 0.000 1.260 423 S CA -0.908 56.694 58.200 -0.997 0.000 1.181 423 S CB 0.929 63.487 63.200 -1.068 0.000 1.136 423 S HN 0.345 nan 8.310 nan 0.000 0.467 424 D N 1.777 121.934 120.400 -0.406 0.000 2.182 424 D HA -0.089 4.551 4.640 -0.000 0.000 0.201 424 D C 1.240 177.537 176.300 -0.004 0.000 0.986 424 D CA 1.562 55.529 54.000 -0.056 0.000 0.847 424 D CB -0.171 40.707 40.800 0.131 0.000 0.942 424 D HN 0.938 nan 8.370 nan 0.000 0.467 425 W N 0.474 121.793 121.300 0.031 0.000 3.391 425 W HA 0.234 4.894 4.660 -0.000 0.000 0.275 425 W C -0.310 176.184 176.519 -0.041 0.000 1.318 425 W CA -0.446 56.896 57.345 -0.005 0.000 1.665 425 W CB -0.245 29.206 29.460 -0.014 0.000 1.078 425 W HN -0.293 nan 8.180 nan 0.000 0.732 426 Q N 2.366 121.957 119.800 -0.348 0.000 2.394 426 Q HA 0.142 4.482 4.340 -0.000 0.000 0.259 426 Q C -1.377 174.438 176.000 -0.308 0.000 1.021 426 Q CA -1.719 53.818 55.803 -0.442 0.000 0.805 426 Q CB 1.894 30.132 28.738 -0.834 0.000 1.226 426 Q HN 0.080 nan 8.270 nan 0.000 0.476 427 P HA -0.118 nan 4.420 nan 0.000 0.212 427 P C 0.141 177.395 177.300 -0.076 0.000 1.180 427 P CA 1.343 64.388 63.100 -0.090 0.000 0.902 427 P CB 0.559 32.222 31.700 -0.062 0.000 0.778 428 E N -1.058 119.046 120.200 -0.161 0.000 2.277 428 E HA 0.612 4.962 4.350 -0.000 0.000 0.266 428 E C -1.397 175.076 176.600 -0.211 0.000 0.901 428 E CA -0.798 55.571 56.400 -0.052 0.000 0.782 428 E CB 0.902 30.595 29.700 -0.011 0.000 1.228 428 E HN 0.146 nan 8.360 nan 0.000 0.424 429 Y N -0.464 119.818 120.300 -0.031 0.000 2.630 429 Y HA 0.734 5.284 4.550 -0.000 0.000 0.337 429 Y C 1.233 177.135 175.900 0.003 0.000 1.051 429 Y CA -0.115 57.967 58.100 -0.029 0.000 1.121 429 Y CB 2.204 40.620 38.460 -0.072 0.000 1.299 429 Y HN 1.307 nan 8.280 nan 0.000 0.498 430 G N -0.032 108.881 108.800 0.188 0.000 2.693 430 G HA2 0.305 4.265 3.960 -0.000 0.000 0.226 430 G HA3 0.305 4.265 3.960 -0.000 0.000 0.226 430 G C 0.435 175.432 174.900 0.162 0.000 1.354 430 G CA -0.103 45.089 45.100 0.153 0.000 0.873 430 G HN 1.883 nan 8.290 nan 0.000 0.562 431 G N -0.935 107.962 108.800 0.161 0.000 2.583 431 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.292 431 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.292 431 G C 0.628 175.663 174.900 0.225 0.000 1.203 431 G CA 1.445 46.638 45.100 0.155 0.000 0.987 431 G HN 1.678 nan 8.290 nan 0.000 0.554 432 D N 0.541 120.997 120.400 0.093 0.000 2.379 432 D HA 0.283 4.922 4.640 -0.000 0.000 0.208 432 D C 2.581 178.757 176.300 -0.207 0.000 1.065 432 D CA -0.219 53.730 54.000 -0.084 0.000 0.848 432 D CB 0.130 40.847 40.800 -0.139 0.000 0.949 432 D HN 0.252 nan 8.370 nan 0.000 0.509 433 L N 1.317 122.527 121.223 -0.021 0.000 2.113 433 L HA -0.228 4.112 4.340 -0.000 0.000 0.221 433 L C 2.289 179.143 176.870 -0.027 0.000 1.084 433 L CA 1.630 56.452 54.840 -0.031 0.000 0.787 433 L CB -1.496 40.565 42.059 0.003 0.000 0.893 433 L HN 0.525 nan 8.230 nan 0.000 0.440 434 W N 0.812 122.095 121.300 -0.028 0.000 2.364 434 W HA -0.185 4.475 4.660 -0.000 0.000 0.281 434 W C 1.929 178.436 176.519 -0.020 0.000 1.219 434 W CA 0.757 58.088 57.345 -0.023 0.000 1.220 434 W CB -1.167 28.288 29.460 -0.008 0.000 1.127 434 W HN 0.221 nan 8.180 nan 0.000 0.556 435 K N 0.402 120.320 120.400 -0.803 0.000 2.103 435 K HA -0.062 4.258 4.320 -0.000 0.000 0.204 435 K C 2.223 178.638 176.600 -0.308 0.000 1.052 435 K CA 2.101 57.956 56.287 -0.720 0.000 0.945 435 K CB -0.309 31.675 32.500 -0.859 0.000 0.722 435 K HN 0.033 nan 8.250 nan 0.000 0.443 436 T N 1.666 116.078 114.554 -0.237 0.000 2.671 436 T HA -0.042 4.308 4.350 -0.000 0.000 0.250 436 T C 1.174 175.824 174.700 -0.082 0.000 1.068 436 T CA 0.898 62.916 62.100 -0.136 0.000 1.177 436 T CB 0.022 68.822 68.868 -0.114 0.000 0.876 436 T HN 0.235 nan 8.240 nan 0.000 0.405 437 R N 2.239 122.706 120.500 -0.055 0.000 3.335 437 R HA 0.454 4.794 4.340 -0.000 0.000 0.337 437 R C 0.431 176.745 176.300 0.024 0.000 1.283 437 R CA -0.490 55.600 56.100 -0.018 0.000 1.246 437 R CB -0.444 29.851 30.300 -0.008 0.000 1.464 437 R HN 0.295 nan 8.270 nan 0.000 0.607 438 G N 0.830 109.656 108.800 0.044 0.000 2.683 438 G HA2 0.182 4.141 3.960 -0.000 0.000 0.260 438 G HA3 0.182 4.141 3.960 -0.000 0.000 0.260 438 G C 0.059 174.991 174.900 0.053 0.000 1.238 438 G CA -0.075 45.095 45.100 0.116 0.000 0.934 438 G HN 0.520 nan 8.290 nan 0.000 0.534 439 S N -1.977 113.769 115.700 0.077 0.000 2.667 439 S HA 0.330 4.800 4.470 -0.000 0.000 0.292 439 S C 0.769 175.333 174.600 -0.060 0.000 1.108 439 S CA -0.463 57.773 58.200 0.060 0.000 0.992 439 S CB 0.857 64.184 63.200 0.212 0.000 1.269 439 S HN 0.541 nan 8.310 nan 0.000 0.528 440 H N -0.763 118.374 119.070 0.112 0.000 2.553 440 H HA 0.450 5.006 4.556 -0.000 0.000 0.265 440 H C 1.381 176.792 175.328 0.139 0.000 0.964 440 H CA 0.809 56.931 56.048 0.123 0.000 1.156 440 H CB 0.553 30.416 29.762 0.169 0.000 1.411 440 H HN 0.831 nan 8.280 nan 0.000 0.558 441 G N -1.213 107.724 108.800 0.227 0.000 3.685 441 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.215 441 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.215 441 G C 0.342 175.322 174.900 0.134 0.000 0.987 441 G CA -0.130 45.067 45.100 0.161 0.000 0.884 441 G HN 0.209 nan 8.290 nan 0.000 0.406 442 S N 0.531 116.352 115.700 0.201 0.000 2.584 442 S HA 0.472 4.942 4.470 -0.000 0.000 0.270 442 S C 0.021 174.633 174.600 0.021 0.000 1.346 442 S CA 0.106 58.403 58.200 0.162 0.000 1.018 442 S CB 0.918 64.307 63.200 0.316 0.000 0.899 442 S HN 0.255 nan 8.310 nan 0.000 0.542 443 I N 3.459 123.996 120.570 -0.055 0.000 2.308 443 I HA 0.165 4.335 4.170 -0.000 0.000 0.293 443 I C -0.119 175.885 176.117 -0.188 0.000 1.078 443 I CA -0.331 60.916 61.300 -0.089 0.000 1.292 443 I CB -0.279 37.679 38.000 -0.070 0.000 1.423 443 I HN 0.371 nan 8.210 nan 0.000 0.493 444 N N 4.758 123.381 118.700 -0.128 0.000 2.438 444 N HA 0.184 4.924 4.740 -0.000 0.000 0.267 444 N C -0.311 175.211 175.510 0.020 0.000 1.222 444 N CA 0.213 53.194 53.050 -0.114 0.000 0.930 444 N CB 0.449 38.914 38.487 -0.036 0.000 1.083 444 N HN 0.453 nan 8.380 nan 0.000 0.476 445 T N 2.995 117.518 114.554 -0.052 0.000 2.856 445 T HA 0.428 4.778 4.350 -0.000 0.000 0.283 445 T C -2.563 171.986 174.700 -0.252 0.000 1.008 445 T CA -1.527 60.480 62.100 -0.155 0.000 0.997 445 T CB 1.861 70.641 68.868 -0.146 0.000 0.992 445 T HN 0.172 nan 8.240 nan 0.000 0.454 446 P HA 0.140 nan 4.420 nan 0.000 0.266 446 P C -1.894 175.260 177.300 -0.243 0.000 1.215 446 P CA -1.074 61.667 63.100 -0.598 0.000 0.763 446 P CB 0.298 31.520 31.700 -0.797 0.000 0.806 447 P HA -0.354 nan 4.420 nan 0.000 0.219 447 P C 1.561 178.833 177.300 -0.047 0.000 1.159 447 P CA 2.469 65.548 63.100 -0.034 0.000 0.944 447 P CB -0.372 31.323 31.700 -0.007 0.000 0.792 448 S N -1.384 114.274 115.700 -0.069 0.000 2.374 448 S HA -0.174 4.296 4.470 -0.000 0.000 0.227 448 S C 1.973 176.508 174.600 -0.109 0.000 1.037 448 S CA 1.994 60.150 58.200 -0.073 0.000 1.024 448 S CB -1.853 61.304 63.200 -0.071 0.000 0.861 448 S HN -0.018 nan 8.310 nan 0.000 0.456 449 V N 1.869 121.693 119.914 -0.149 0.000 2.270 449 V HA -0.130 3.990 4.120 -0.000 0.000 0.245 449 V C 2.576 178.573 176.094 -0.161 0.000 1.043 449 V CA 2.039 64.239 62.300 -0.166 0.000 1.014 449 V CB -0.927 30.762 31.823 -0.223 0.000 0.645 449 V HN 0.450 nan 8.190 nan 0.000 0.447 450 M N 0.550 120.061 119.600 -0.147 0.000 2.106 450 M HA -0.242 4.238 4.480 -0.000 0.000 0.259 450 M C 2.134 178.285 176.300 -0.248 0.000 1.068 450 M CA 2.031 57.258 55.300 -0.122 0.000 1.100 450 M CB -0.694 31.897 32.600 -0.014 0.000 1.351 450 M HN 0.226 nan 8.290 nan 0.000 0.404 451 K N -0.578 119.639 120.400 -0.305 0.000 2.063 451 K HA -0.227 4.093 4.320 -0.000 0.000 0.208 451 K C 2.099 178.480 176.600 -0.365 0.000 1.048 451 K CA 1.926 57.872 56.287 -0.569 0.000 0.928 451 K CB -0.241 32.117 32.500 -0.236 0.000 0.713 451 K HN 0.551 nan 8.250 nan 0.000 0.442 452 E N 0.142 120.217 120.200 -0.209 0.000 2.107 452 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 452 E C 2.006 178.514 176.600 -0.153 0.000 0.982 452 E CA 0.586 56.900 56.400 -0.144 0.000 0.809 452 E CB 0.059 29.696 29.700 -0.105 0.000 0.756 452 E HN 0.178 nan 8.360 nan 0.000 0.459 453 L N 0.336 121.453 121.223 -0.178 0.000 1.976 453 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 453 L C 2.134 178.862 176.870 -0.237 0.000 1.071 453 L CA 1.691 56.394 54.840 -0.229 0.000 0.746 453 L CB -0.826 41.113 42.059 -0.199 0.000 0.890 453 L HN 0.149 nan 8.230 nan 0.000 0.432 454 F N 0.451 120.194 119.950 -0.344 0.000 2.192 454 F HA -0.167 4.360 4.527 -0.000 0.000 0.301 454 F C 2.073 177.717 175.800 -0.261 0.000 1.079 454 F CA 1.735 59.550 58.000 -0.308 0.000 1.303 454 F CB -0.762 37.994 39.000 -0.407 0.000 1.024 454 F HN 0.178 nan 8.300 nan 0.000 0.494 455 G N 0.430 109.202 108.800 -0.046 0.000 2.408 455 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 455 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 455 G C 1.517 176.351 174.900 -0.110 0.000 1.150 455 G CA 0.894 45.968 45.100 -0.043 0.000 0.776 455 G HN 0.526 nan 8.290 nan 0.000 0.542 456 M N -0.428 119.074 119.600 -0.163 0.000 2.492 456 M HA 0.387 4.867 4.480 -0.000 0.000 0.255 456 M C -0.006 176.155 176.300 -0.231 0.000 1.139 456 M CA 0.152 55.371 55.300 -0.134 0.000 1.096 456 M CB 0.503 33.082 32.600 -0.035 0.000 1.360 456 M HN -0.196 nan 8.290 nan 0.000 0.480 457 V N 3.189 122.844 119.914 -0.430 0.000 2.405 457 V HA 0.152 4.272 4.120 -0.000 0.000 0.264 457 V C 0.203 176.115 176.094 -0.304 0.000 1.048 457 V CA -0.358 61.659 62.300 -0.471 0.000 0.966 457 V CB 0.442 31.900 31.823 -0.609 0.000 1.015 457 V HN 0.379 nan 8.190 nan 0.000 0.477 458 E N 4.799 124.908 120.200 -0.152 0.000 2.383 458 E HA 0.111 4.461 4.350 -0.000 0.000 0.264 458 E C 0.229 176.760 176.600 -0.116 0.000 1.050 458 E CA -0.665 55.670 56.400 -0.109 0.000 0.896 458 E CB 0.629 30.318 29.700 -0.018 0.000 0.982 458 E HN 0.532 nan 8.360 nan 0.000 0.424 459 K N 2.480 122.813 120.400 -0.111 0.000 2.368 459 K HA 0.085 4.405 4.320 -0.000 0.000 0.282 459 K C 0.315 176.928 176.600 0.022 0.000 1.035 459 K CA 1.063 57.299 56.287 -0.085 0.000 0.973 459 K CB 0.542 33.002 32.500 -0.067 0.000 0.957 459 K HN 0.797 nan 8.250 nan 0.000 0.474 460 G N 2.763 111.604 108.800 0.068 0.000 2.211 460 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.201 460 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.201 460 G C 0.077 175.039 174.900 0.102 0.000 0.997 460 G CA 0.076 45.298 45.100 0.203 0.000 0.652 460 G HN 0.642 nan 8.290 nan 0.000 0.500 461 T N 3.715 118.295 114.554 0.042 0.000 2.902 461 T HA 0.437 4.787 4.350 -0.000 0.000 0.301 461 T C -2.074 172.630 174.700 0.006 0.000 1.012 461 T CA 0.002 62.131 62.100 0.048 0.000 1.151 461 T CB 1.394 70.306 68.868 0.073 0.000 0.946 461 T HN 0.101 nan 8.240 nan 0.000 0.542 462 P HA 0.278 nan 4.420 nan 0.000 0.271 462 P C -1.090 176.262 177.300 0.086 0.000 1.218 462 P CA -0.344 62.706 63.100 -0.083 0.000 0.780 462 P CB 0.606 32.294 31.700 -0.019 0.000 0.901 463 V N 4.344 124.307 119.914 0.082 0.000 2.482 463 V HA 0.307 4.427 4.120 -0.000 0.000 0.295 463 V C -0.240 175.896 176.094 0.070 0.000 1.026 463 V CA -0.483 61.893 62.300 0.127 0.000 0.856 463 V CB 1.408 33.319 31.823 0.146 0.000 1.001 463 V HN 0.314 nan 8.190 nan 0.000 0.424 464 L N 5.479 126.696 121.223 -0.009 0.000 2.282 464 L HA 0.713 5.053 4.340 -0.000 0.000 0.288 464 L C -0.429 176.483 176.870 0.070 0.000 1.033 464 L CA -0.477 54.283 54.840 -0.132 0.000 0.807 464 L CB 1.801 43.512 42.059 -0.581 0.000 1.209 464 L HN 0.375 nan 8.230 nan 0.000 0.423 465 V N 4.342 124.309 119.914 0.089 0.000 2.483 465 V HA 0.625 4.745 4.120 -0.000 0.000 0.297 465 V C -0.511 175.675 176.094 0.153 0.000 1.027 465 V CA -0.482 61.879 62.300 0.101 0.000 0.855 465 V CB 1.259 33.224 31.823 0.236 0.000 0.995 465 V HN 0.632 nan 8.190 nan 0.000 0.424 466 F N 0.000 119.967 119.950 0.029 0.000 2.286 466 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 466 F CA 0.000 58.013 58.000 0.022 0.000 1.383 466 F CB 0.000 39.018 39.000 0.030 0.000 1.145 466 F HN 0.000 nan 8.300 nan 0.000 0.574