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 3g58_1_C DATA FIRST_RESID 252 DATA SEQUENCE TEQEDVLAKE LEDVNKWGLH VFRIAELSGN RPLTVIMHTI FQERDLLKTF DATA SEQUENCE KIPVDTLITY LMTLEDHYHA DVAYHNNIHA ADVVQSTHVL LSTPALEAVF DATA SEQUENCE TDLEILAAIF ASAIHDVDHP GVSNQFLINT NSELALMYND SSVLENHHLA DATA SEQUENCE VGFKLLQEEN CDIFQNLTKK QRQSLRKMVI DIVLATDMSK HMNLLADLKT DATA SEQUENCE MVETKKVTSS GVLLLDNYSD RIQVLQNMVH CADLSNPTKP LQLYRQWTDR DATA SEQUENCE IMEEFFRQGD RERERGMEIS PMCDKHNASV EKSQVGFIDY IVHPLWETWA DATA SEQUENCE DLVHPDAQDI LDTLEDNREW YQSTIPQ 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 252 T HA 0.000 nan 4.350 nan 0.000 0.228 252 T C 0.000 174.698 174.700 -0.003 0.000 1.109 252 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 252 T CB 0.000 68.866 68.868 -0.003 0.000 0.612 253 E N 0.547 120.745 120.200 -0.004 0.000 2.022 253 E HA 0.029 4.376 4.350 -0.005 0.000 0.190 253 E C 2.082 178.680 176.600 -0.004 0.000 0.973 253 E CA 2.094 58.492 56.400 -0.004 0.000 0.816 253 E CB -0.449 29.248 29.700 -0.004 0.000 0.781 253 E HN 0.694 nan 8.360 nan 0.000 0.456 254 Q N 0.962 120.760 119.800 -0.005 0.000 2.248 254 Q HA -0.193 4.144 4.340 -0.005 0.000 0.208 254 Q C 1.976 177.973 176.000 -0.005 0.000 0.984 254 Q CA 1.967 57.767 55.803 -0.005 0.000 0.875 254 Q CB -0.601 28.134 28.738 -0.006 0.000 0.910 254 Q HN 0.506 nan 8.270 nan 0.000 0.433 255 E N 0.761 120.958 120.200 -0.005 0.000 2.023 255 E HA -0.235 4.112 4.350 -0.005 0.000 0.196 255 E C 1.276 177.873 176.600 -0.006 0.000 1.003 255 E CA 1.448 57.844 56.400 -0.006 0.000 0.809 255 E CB -0.100 29.596 29.700 -0.006 0.000 0.755 255 E HN 0.366 nan 8.360 nan 0.000 0.449 256 D N -0.285 120.113 120.400 -0.004 0.000 2.149 256 D HA -0.139 4.498 4.640 -0.005 0.000 0.198 256 D C 2.018 178.318 176.300 0.000 0.000 0.990 256 D CA 0.967 54.966 54.000 -0.002 0.000 0.839 256 D CB -0.063 40.736 40.800 -0.001 0.000 0.948 256 D HN 0.106 nan 8.370 nan 0.000 0.460 257 V N 0.911 120.826 119.914 0.001 0.000 2.270 257 V HA -0.195 3.922 4.120 -0.005 0.000 0.245 257 V C 2.461 178.559 176.094 0.007 0.000 1.043 257 V CA 0.968 63.272 62.300 0.006 0.000 1.014 257 V CB -0.483 31.342 31.823 0.004 0.000 0.645 257 V HN 0.149 nan 8.190 nan 0.000 0.447 258 L N 1.111 122.334 121.223 0.001 0.000 2.012 258 L HA -0.130 4.207 4.340 -0.005 0.000 0.210 258 L C 2.464 179.330 176.870 -0.007 0.000 1.073 258 L CA 2.475 57.314 54.840 -0.003 0.000 0.748 258 L CB -1.156 40.897 42.059 -0.009 0.000 0.891 258 L HN 0.245 nan 8.230 nan 0.000 0.431 259 A N -0.720 122.094 122.820 -0.009 0.000 1.902 259 A HA -0.255 4.062 4.320 -0.005 0.000 0.217 259 A C 2.335 179.913 177.584 -0.009 0.000 1.181 259 A CA 1.958 53.987 52.037 -0.013 0.000 0.623 259 A CB -0.620 18.372 19.000 -0.014 0.000 0.818 259 A HN 0.437 nan 8.150 nan 0.000 0.443 260 K N 0.265 120.664 120.400 -0.001 0.000 2.057 260 K HA -0.137 4.180 4.320 -0.005 0.000 0.207 260 K C 1.767 178.368 176.600 0.002 0.000 1.049 260 K CA 1.837 58.126 56.287 0.003 0.000 0.931 260 K CB -0.288 32.218 32.500 0.011 0.000 0.714 260 K HN 0.406 nan 8.250 nan 0.000 0.440 261 E N 0.501 120.707 120.200 0.010 0.000 2.118 261 E HA -0.154 4.193 4.350 -0.005 0.000 0.195 261 E C 2.031 178.616 176.600 -0.024 0.000 0.992 261 E CA 1.088 57.492 56.400 0.007 0.000 0.804 261 E CB -0.238 29.483 29.700 0.036 0.000 0.741 261 E HN 0.363 nan 8.360 nan 0.000 0.458 262 L N 0.822 122.034 121.223 -0.019 0.000 2.465 262 L HA -0.100 4.237 4.340 -0.005 0.000 0.224 262 L C 2.011 178.871 176.870 -0.017 0.000 1.145 262 L CA 0.546 55.373 54.840 -0.023 0.000 0.834 262 L CB -0.216 41.827 42.059 -0.027 0.000 0.944 262 L HN 0.078 nan 8.230 nan 0.000 0.451 263 E N -0.106 120.085 120.200 -0.015 0.000 2.338 263 E HA -0.187 4.160 4.350 -0.005 0.000 0.197 263 E C 0.694 177.289 176.600 -0.008 0.000 1.007 263 E CA 0.683 57.079 56.400 -0.007 0.000 0.849 263 E CB 0.052 29.748 29.700 -0.006 0.000 0.774 263 E HN 0.424 nan 8.360 nan 0.000 0.506 264 D N 0.178 120.559 120.400 -0.032 0.000 2.319 264 D HA -0.035 4.602 4.640 -0.005 0.000 0.230 264 D C 1.459 177.755 176.300 -0.006 0.000 1.094 264 D CA 0.056 54.030 54.000 -0.043 0.000 0.856 264 D CB 0.449 41.171 40.800 -0.131 0.000 0.915 264 D HN -0.015 nan 8.370 nan 0.000 0.517 265 V N 1.068 120.997 119.914 0.024 0.000 2.469 265 V HA -0.231 3.886 4.120 -0.005 0.000 0.251 265 V C 1.190 177.389 176.094 0.175 0.000 1.064 265 V CA 1.553 63.894 62.300 0.069 0.000 1.066 265 V CB -0.141 31.710 31.823 0.047 0.000 0.667 265 V HN 0.168 nan 8.190 nan 0.000 0.461 266 N N 0.095 118.888 118.700 0.154 0.000 2.398 266 N HA 0.074 4.811 4.740 -0.005 0.000 0.188 266 N C 0.213 175.778 175.510 0.092 0.000 1.122 266 N CA 0.374 53.505 53.050 0.135 0.000 0.866 266 N CB 0.059 38.606 38.487 0.099 0.000 0.970 266 N HN 0.565 nan 8.380 nan 0.000 0.462 267 K N -0.127 120.325 120.400 0.086 0.000 2.182 267 K HA 0.152 4.469 4.320 -0.005 0.000 0.262 267 K C -0.467 176.220 176.600 0.145 0.000 0.957 267 K CA -0.705 55.642 56.287 0.101 0.000 0.842 267 K CB 1.744 34.269 32.500 0.043 0.000 1.099 267 K HN 0.092 nan 8.250 nan 0.000 0.438 268 W N 2.637 123.922 121.300 -0.026 0.000 2.489 268 W HA 0.010 4.667 4.660 -0.005 0.000 0.327 268 W C 0.464 176.967 176.519 -0.026 0.000 1.436 268 W CA 1.590 58.918 57.345 -0.029 0.000 1.315 268 W CB 0.340 29.773 29.460 -0.046 0.000 1.373 268 W HN 1.024 nan 8.180 nan 0.000 0.557 269 G N 4.282 112.993 108.800 -0.148 0.000 2.175 269 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.182 269 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.182 269 G C -0.355 174.498 174.900 -0.078 0.000 1.003 269 G CA -0.350 44.709 45.100 -0.069 0.000 0.666 269 G HN 0.536 nan 8.290 nan 0.000 0.506 270 L N 1.827 122.978 121.223 -0.120 0.000 2.628 270 L HA 0.197 4.534 4.340 -0.005 0.000 0.292 270 L C 0.955 177.795 176.870 -0.050 0.000 1.250 270 L CA 0.667 55.422 54.840 -0.142 0.000 0.892 270 L CB -0.096 41.904 42.059 -0.099 0.000 1.138 270 L HN 0.381 nan 8.230 nan 0.000 0.502 271 H N 4.402 123.454 119.070 -0.030 0.000 2.970 271 H HA 0.061 4.614 4.556 -0.005 0.000 0.226 271 H C 1.148 176.441 175.328 -0.057 0.000 1.909 271 H CA -0.149 55.887 56.048 -0.020 0.000 1.388 271 H CB 0.445 30.203 29.762 -0.007 0.000 1.773 271 H HN 0.633 nan 8.280 nan 0.000 0.559 272 V N 1.650 121.545 119.914 -0.031 0.000 2.427 272 V HA -0.258 3.859 4.120 -0.005 0.000 0.248 272 V C 1.463 177.396 176.094 -0.269 0.000 1.051 272 V CA 1.696 63.880 62.300 -0.192 0.000 1.048 272 V CB -0.424 31.226 31.823 -0.287 0.000 0.666 272 V HN 0.530 nan 8.190 nan 0.000 0.456 273 F N 0.425 120.315 119.950 -0.100 0.000 2.186 273 F HA -0.046 4.478 4.527 -0.005 0.000 0.299 273 F C 2.608 178.348 175.800 -0.100 0.000 1.090 273 F CA 2.010 59.919 58.000 -0.153 0.000 1.307 273 F CB -0.633 38.221 39.000 -0.243 0.000 1.019 273 F HN 0.044 nan 8.300 nan 0.000 0.489 274 R N 0.640 121.199 120.500 0.098 0.000 2.073 274 R HA -0.134 4.203 4.340 -0.005 0.000 0.234 274 R C 2.263 178.577 176.300 0.022 0.000 1.134 274 R CA 1.493 57.619 56.100 0.044 0.000 0.952 274 R CB -0.523 29.803 30.300 0.043 0.000 0.850 274 R HN 0.258 nan 8.270 nan 0.000 0.433 275 I N 0.664 121.242 120.570 0.013 0.000 2.208 275 I HA -0.317 3.850 4.170 -0.005 0.000 0.245 275 I C 2.555 178.655 176.117 -0.028 0.000 1.097 275 I CA 1.419 62.711 61.300 -0.014 0.000 1.363 275 I CB -0.400 37.580 38.000 -0.032 0.000 1.051 275 I HN 0.287 nan 8.210 nan 0.000 0.413 276 A N 0.476 123.270 122.820 -0.042 0.000 1.892 276 A HA -0.274 4.043 4.320 -0.005 0.000 0.218 276 A C 2.215 179.789 177.584 -0.017 0.000 1.188 276 A CA 2.102 54.115 52.037 -0.040 0.000 0.631 276 A CB -0.674 18.300 19.000 -0.043 0.000 0.822 276 A HN 0.492 nan 8.150 nan 0.000 0.447 277 E N -0.327 119.871 120.200 -0.003 0.000 2.047 277 E HA -0.112 4.235 4.350 -0.005 0.000 0.191 277 E C 1.953 178.548 176.600 -0.009 0.000 0.987 277 E CA 1.192 57.589 56.400 -0.005 0.000 0.799 277 E CB -0.299 29.399 29.700 -0.004 0.000 0.752 277 E HN 0.611 nan 8.360 nan 0.000 0.449 278 L N 1.092 122.310 121.223 -0.008 0.000 2.201 278 L HA -0.109 4.228 4.340 -0.005 0.000 0.212 278 L C 2.350 179.213 176.870 -0.012 0.000 1.105 278 L CA 1.016 55.851 54.840 -0.008 0.000 0.775 278 L CB -0.268 41.788 42.059 -0.004 0.000 0.913 278 L HN 0.159 nan 8.230 nan 0.000 0.440 279 S N -0.875 114.815 115.700 -0.016 0.000 2.593 279 S HA 0.177 4.643 4.470 -0.005 0.000 0.217 279 S C 1.386 175.976 174.600 -0.017 0.000 0.966 279 S CA 0.226 58.416 58.200 -0.018 0.000 0.914 279 S CB 0.240 63.425 63.200 -0.024 0.000 0.776 279 S HN 0.476 nan 8.310 nan 0.000 0.523 280 G N 2.104 110.895 108.800 -0.015 0.000 2.256 280 G HA2 -0.317 3.640 3.960 -0.005 0.000 0.272 280 G HA3 -0.317 3.640 3.960 -0.005 0.000 0.272 280 G C 0.163 175.053 174.900 -0.017 0.000 1.076 280 G CA 0.022 45.113 45.100 -0.015 0.000 0.882 280 G HN 0.913 nan 8.290 nan 0.000 0.497 281 N N -1.337 117.351 118.700 -0.020 0.000 2.758 281 N HA -0.184 4.553 4.740 -0.005 0.000 0.248 281 N C 0.815 176.306 175.510 -0.032 0.000 1.076 281 N CA 1.513 54.549 53.050 -0.024 0.000 0.696 281 N CB -0.436 38.042 38.487 -0.016 0.000 0.979 281 N HN 0.714 nan 8.380 nan 0.000 0.550 282 R N -0.343 120.135 120.500 -0.036 0.000 2.816 282 R HA 0.218 4.555 4.340 -0.005 0.000 0.382 282 R C -1.698 174.570 176.300 -0.054 0.000 1.140 282 R CA -0.826 55.249 56.100 -0.041 0.000 1.050 282 R CB 0.715 30.998 30.300 -0.028 0.000 1.396 282 R HN 0.344 nan 8.270 nan 0.000 0.583 283 P HA -0.167 nan 4.420 nan 0.000 0.217 283 P C 1.396 178.636 177.300 -0.099 0.000 1.150 283 P CA 0.735 63.782 63.100 -0.088 0.000 0.832 283 P CB 0.376 32.007 31.700 -0.116 0.000 0.787 284 L N -0.153 120.996 121.223 -0.122 0.000 2.027 284 L HA -0.058 4.278 4.340 -0.005 0.000 0.206 284 L C 2.314 179.133 176.870 -0.085 0.000 1.074 284 L CA 2.212 56.973 54.840 -0.132 0.000 0.745 284 L CB -1.666 40.279 42.059 -0.190 0.000 0.898 284 L HN -0.092 nan 8.230 nan 0.000 0.433 285 T N -0.529 113.983 114.554 -0.070 0.000 2.652 285 T HA -0.188 4.159 4.350 -0.005 0.000 0.267 285 T C 1.922 176.620 174.700 -0.003 0.000 1.039 285 T CA 2.219 64.293 62.100 -0.044 0.000 1.153 285 T CB -0.619 68.227 68.868 -0.037 0.000 0.863 285 T HN 0.397 nan 8.240 nan 0.000 0.428 286 V N -0.073 119.835 119.914 -0.010 0.000 2.427 286 V HA -0.011 4.106 4.120 -0.005 0.000 0.248 286 V C 2.245 178.334 176.094 -0.008 0.000 1.051 286 V CA 1.301 63.600 62.300 -0.001 0.000 1.048 286 V CB -0.972 30.838 31.823 -0.022 0.000 0.666 286 V HN 0.455 nan 8.190 nan 0.000 0.456 287 I N -0.754 119.800 120.570 -0.026 0.000 2.233 287 I HA -0.123 4.044 4.170 -0.005 0.000 0.243 287 I C 2.880 178.998 176.117 0.001 0.000 1.093 287 I CA 1.611 62.893 61.300 -0.029 0.000 1.380 287 I CB -0.286 37.682 38.000 -0.054 0.000 1.067 287 I HN 0.226 nan 8.210 nan 0.000 0.413 288 M N -0.278 119.325 119.600 0.006 0.000 2.080 288 M HA -0.293 4.184 4.480 -0.005 0.000 0.260 288 M C 2.410 178.765 176.300 0.092 0.000 1.068 288 M CA 1.936 57.262 55.300 0.042 0.000 1.109 288 M CB -1.427 31.136 32.600 -0.062 0.000 1.342 288 M HN 0.395 nan 8.290 nan 0.000 0.405 289 H N -0.618 118.404 119.070 -0.080 0.000 2.357 289 H HA -0.114 4.439 4.556 -0.005 0.000 0.301 289 H C 1.724 177.074 175.328 0.037 0.000 1.082 289 H CA 1.664 57.679 56.048 -0.055 0.000 1.342 289 H CB 0.440 30.163 29.762 -0.066 0.000 1.389 289 H HN 0.295 nan 8.280 nan 0.000 0.511 290 T N 0.947 115.530 114.554 0.049 0.000 2.684 290 T HA -0.163 4.184 4.350 -0.005 0.000 0.267 290 T C 2.080 176.793 174.700 0.022 0.000 1.036 290 T CA 1.536 63.623 62.100 -0.020 0.000 1.148 290 T CB -0.201 68.640 68.868 -0.045 0.000 0.863 290 T HN 0.300 nan 8.240 nan 0.000 0.436 291 I N -0.081 120.499 120.570 0.017 0.000 2.252 291 I HA -0.115 4.052 4.170 -0.005 0.000 0.245 291 I C 2.021 178.188 176.117 0.083 0.000 1.102 291 I CA 1.193 62.423 61.300 -0.116 0.000 1.385 291 I CB -0.318 37.538 38.000 -0.240 0.000 1.064 291 I HN 0.126 nan 8.210 nan 0.000 0.414 292 F N 1.172 121.133 119.950 0.019 0.000 2.134 292 F HA -0.233 4.290 4.527 -0.006 0.000 0.299 292 F C 2.677 178.534 175.800 0.095 0.000 1.097 292 F CA 1.471 59.524 58.000 0.087 0.000 1.264 292 F CB -0.716 38.358 39.000 0.125 0.000 1.001 292 F HN 0.100 nan 8.300 nan 0.000 0.479 293 Q N -0.473 119.489 119.800 0.270 0.000 2.050 293 Q HA -0.249 4.087 4.340 -0.005 0.000 0.202 293 Q C 2.131 178.185 176.000 0.090 0.000 0.980 293 Q CA 1.725 57.618 55.803 0.151 0.000 0.840 293 Q CB -0.348 28.439 28.738 0.081 0.000 0.898 293 Q HN 0.308 nan 8.270 nan 0.000 0.424 294 E N 1.160 121.400 120.200 0.067 0.000 2.085 294 E HA -0.179 4.168 4.350 -0.005 0.000 0.194 294 E C 1.338 177.985 176.600 0.078 0.000 0.994 294 E CA 1.357 57.794 56.400 0.063 0.000 0.801 294 E CB 0.110 29.841 29.700 0.052 0.000 0.743 294 E HN 0.148 nan 8.360 nan 0.000 0.453 295 R N -0.180 120.359 120.500 0.065 0.000 2.334 295 R HA 0.063 4.400 4.340 -0.005 0.000 0.216 295 R C -0.011 176.307 176.300 0.030 0.000 0.905 295 R CA 0.598 56.732 56.100 0.057 0.000 1.064 295 R CB 0.247 30.569 30.300 0.037 0.000 1.046 295 R HN 0.094 nan 8.270 nan 0.000 0.508 296 D N 0.356 120.784 120.400 0.046 0.000 2.837 296 D HA -0.178 4.459 4.640 -0.005 0.000 0.230 296 D C 0.476 176.795 176.300 0.031 0.000 1.152 296 D CA 0.467 54.492 54.000 0.042 0.000 0.736 296 D CB -1.043 39.768 40.800 0.019 0.000 1.084 296 D HN 0.259 nan 8.370 nan 0.000 0.429 297 L N -0.737 120.511 121.223 0.041 0.000 2.217 297 L HA -0.090 4.247 4.340 -0.005 0.000 0.211 297 L C 2.393 179.391 176.870 0.214 0.000 1.107 297 L CA 0.496 55.382 54.840 0.077 0.000 0.783 297 L CB -0.197 41.737 42.059 -0.209 0.000 0.919 297 L HN 0.182 nan 8.230 nan 0.000 0.442 298 L N -0.137 121.224 121.223 0.230 0.000 2.027 298 L HA -0.204 4.132 4.340 -0.005 0.000 0.206 298 L C 2.620 179.568 176.870 0.130 0.000 1.074 298 L CA 1.635 56.604 54.840 0.216 0.000 0.745 298 L CB -0.602 41.572 42.059 0.193 0.000 0.898 298 L HN 0.146 nan 8.230 nan 0.000 0.433 299 K N -0.678 119.769 120.400 0.079 0.000 2.025 299 K HA -0.159 4.158 4.320 -0.005 0.000 0.207 299 K C 2.076 178.659 176.600 -0.028 0.000 1.049 299 K CA 1.859 58.163 56.287 0.027 0.000 0.933 299 K CB -0.142 32.366 32.500 0.013 0.000 0.714 299 K HN 0.229 nan 8.250 nan 0.000 0.438 300 T N 0.331 114.825 114.554 -0.101 0.000 2.684 300 T HA -0.128 4.218 4.350 -0.005 0.000 0.267 300 T C 1.053 175.514 174.700 -0.398 0.000 1.036 300 T CA 1.445 63.351 62.100 -0.324 0.000 1.148 300 T CB -0.189 68.355 68.868 -0.540 0.000 0.863 300 T HN 0.162 nan 8.240 nan 0.000 0.436 301 F N 0.911 120.887 119.950 0.043 0.000 2.641 301 F HA 0.405 4.930 4.527 -0.004 0.000 0.302 301 F C 0.807 176.641 175.800 0.058 0.000 1.098 301 F CA -0.669 57.364 58.000 0.056 0.000 1.318 301 F CB -0.324 38.725 39.000 0.082 0.000 1.035 301 F HN -0.072 nan 8.300 nan 0.000 0.551 302 K N 1.182 121.671 120.400 0.147 0.000 3.278 302 K HA -0.210 4.107 4.320 -0.005 0.000 0.270 302 K C -0.430 176.237 176.600 0.112 0.000 0.955 302 K CA 0.316 56.666 56.287 0.105 0.000 0.723 302 K CB -1.753 30.795 32.500 0.080 0.000 1.382 302 K HN 0.336 nan 8.250 nan 0.000 0.461 303 I N 1.568 122.217 120.570 0.132 0.000 2.312 303 I HA 0.153 4.320 4.170 -0.005 0.000 0.291 303 I C -1.844 174.302 176.117 0.049 0.000 1.031 303 I CA -2.365 58.989 61.300 0.089 0.000 1.293 303 I CB 0.601 38.676 38.000 0.125 0.000 1.403 303 I HN -0.096 nan 8.210 nan 0.000 0.484 304 P HA -0.022 nan 4.420 nan 0.000 0.268 304 P C 0.805 178.095 177.300 -0.017 0.000 1.204 304 P CA -0.059 63.045 63.100 0.007 0.000 0.768 304 P CB 1.153 32.854 31.700 0.001 0.000 0.842 305 V N 3.135 123.044 119.914 -0.009 0.000 2.407 305 V HA -0.221 3.896 4.120 -0.005 0.000 0.248 305 V C 1.673 177.719 176.094 -0.079 0.000 1.055 305 V CA 2.557 64.829 62.300 -0.047 0.000 1.049 305 V CB -0.895 30.938 31.823 0.017 0.000 0.662 305 V HN 0.649 nan 8.190 nan 0.000 0.455 306 D N -1.204 119.174 120.400 -0.036 0.000 2.117 306 D HA -0.194 4.443 4.640 -0.005 0.000 0.197 306 D C 1.965 178.239 176.300 -0.044 0.000 0.987 306 D CA 1.983 55.963 54.000 -0.033 0.000 0.829 306 D CB -1.000 39.794 40.800 -0.011 0.000 0.961 306 D HN 0.480 nan 8.370 nan 0.000 0.460 307 T N 1.141 115.669 114.554 -0.043 0.000 2.708 307 T HA -0.122 4.225 4.350 -0.005 0.000 0.266 307 T C 1.947 176.609 174.700 -0.065 0.000 1.037 307 T CA 1.047 63.122 62.100 -0.043 0.000 1.146 307 T CB -0.416 68.423 68.868 -0.048 0.000 0.865 307 T HN 0.066 nan 8.240 nan 0.000 0.435 308 L N 1.151 122.299 121.223 -0.124 0.000 1.989 308 L HA 0.010 4.347 4.340 -0.005 0.000 0.211 308 L C 2.210 178.970 176.870 -0.184 0.000 1.071 308 L CA 1.583 56.304 54.840 -0.199 0.000 0.749 308 L CB -0.719 41.150 42.059 -0.316 0.000 0.890 308 L HN 0.258 nan 8.230 nan 0.000 0.431 309 I N -1.022 119.422 120.570 -0.210 0.000 2.208 309 I HA -0.329 3.838 4.170 -0.005 0.000 0.245 309 I C 2.199 178.271 176.117 -0.075 0.000 1.097 309 I CA 1.783 62.992 61.300 -0.151 0.000 1.363 309 I CB -0.744 37.196 38.000 -0.100 0.000 1.051 309 I HN 0.316 nan 8.210 nan 0.000 0.413 310 T N -0.310 114.218 114.554 -0.043 0.000 2.737 310 T HA -0.233 4.114 4.350 -0.005 0.000 0.265 310 T C 1.783 176.479 174.700 -0.007 0.000 1.038 310 T CA 1.431 63.522 62.100 -0.016 0.000 1.144 310 T CB -0.457 68.412 68.868 0.002 0.000 0.866 310 T HN 0.350 nan 8.240 nan 0.000 0.434 311 Y N 1.812 122.060 120.300 -0.088 0.000 2.145 311 Y HA -0.069 4.477 4.550 -0.007 0.000 0.286 311 Y C 2.009 177.870 175.900 -0.065 0.000 1.145 311 Y CA 1.106 59.160 58.100 -0.077 0.000 1.148 311 Y CB -0.534 37.858 38.460 -0.113 0.000 0.981 311 Y HN 0.106 nan 8.280 nan 0.000 0.507 312 L N -0.615 120.549 121.223 -0.099 0.000 2.046 312 L HA -0.295 4.042 4.340 -0.005 0.000 0.208 312 L C 2.548 179.315 176.870 -0.171 0.000 1.077 312 L CA 1.816 56.560 54.840 -0.159 0.000 0.747 312 L CB -0.538 41.451 42.059 -0.116 0.000 0.896 312 L HN 0.334 nan 8.230 nan 0.000 0.432 313 M N -1.091 118.438 119.600 -0.119 0.000 2.117 313 M HA -0.173 4.304 4.480 -0.005 0.000 0.262 313 M C 2.295 178.549 176.300 -0.077 0.000 1.065 313 M CA 1.867 57.120 55.300 -0.078 0.000 1.114 313 M CB -0.577 31.993 32.600 -0.049 0.000 1.361 313 M HN 0.234 nan 8.290 nan 0.000 0.408 314 T N 1.221 115.704 114.554 -0.118 0.000 2.708 314 T HA -0.164 4.183 4.350 -0.005 0.000 0.266 314 T C 1.689 176.357 174.700 -0.053 0.000 1.037 314 T CA 1.363 63.422 62.100 -0.067 0.000 1.146 314 T CB -0.405 68.388 68.868 -0.126 0.000 0.865 314 T HN 0.240 nan 8.240 nan 0.000 0.435 315 L N 1.378 122.398 121.223 -0.338 0.000 2.012 315 L HA -0.074 4.263 4.340 -0.005 0.000 0.210 315 L C 2.480 179.387 176.870 0.062 0.000 1.073 315 L CA 2.060 56.745 54.840 -0.259 0.000 0.748 315 L CB -0.705 41.089 42.059 -0.442 0.000 0.891 315 L HN 0.302 nan 8.230 nan 0.000 0.431 316 E N -0.901 119.314 120.200 0.026 0.000 2.110 316 E HA -0.257 4.090 4.350 -0.005 0.000 0.193 316 E C 1.607 178.288 176.600 0.134 0.000 0.988 316 E CA 1.484 57.941 56.400 0.095 0.000 0.804 316 E CB -0.077 29.610 29.700 -0.022 0.000 0.745 316 E HN 0.546 nan 8.360 nan 0.000 0.458 317 D N -0.601 119.838 120.400 0.064 0.000 2.264 317 D HA -0.117 4.519 4.640 -0.005 0.000 0.208 317 D C 0.878 177.124 176.300 -0.091 0.000 0.966 317 D CA 0.964 54.954 54.000 -0.016 0.000 0.864 317 D CB -0.133 40.624 40.800 -0.072 0.000 0.933 317 D HN 0.392 nan 8.370 nan 0.000 0.499 318 H N -1.766 117.320 119.070 0.027 0.000 2.529 318 H HA 0.154 4.707 4.556 -0.005 0.000 0.277 318 H C -0.343 174.999 175.328 0.024 0.000 1.004 318 H CA -0.133 55.920 56.048 0.009 0.000 1.167 318 H CB -0.053 29.668 29.762 -0.068 0.000 1.445 318 H HN 0.086 nan 8.280 nan 0.000 0.554 319 Y N 0.582 120.967 120.300 0.141 0.000 2.299 319 Y HA 0.132 4.680 4.550 -0.003 0.000 0.326 319 Y C 0.647 176.685 175.900 0.229 0.000 1.164 319 Y CA -0.312 57.882 58.100 0.157 0.000 1.234 319 Y CB 0.568 39.055 38.460 0.044 0.000 1.219 319 Y HN 0.243 nan 8.280 nan 0.000 0.497 320 H N 1.816 120.995 119.070 0.181 0.000 2.668 320 H HA 0.269 4.822 4.556 -0.006 0.000 0.303 320 H C 0.329 175.716 175.328 0.099 0.000 1.074 320 H CA -0.118 55.996 56.048 0.110 0.000 1.406 320 H CB 1.516 31.347 29.762 0.115 0.000 1.442 320 H HN 0.957 nan 8.280 nan 0.000 0.482 321 A N 3.264 126.171 122.820 0.144 0.000 2.066 321 A HA -0.161 4.156 4.320 -0.005 0.000 0.218 321 A C 1.738 179.374 177.584 0.086 0.000 1.157 321 A CA 1.267 53.358 52.037 0.089 0.000 0.670 321 A CB -0.087 18.936 19.000 0.038 0.000 0.804 321 A HN 0.824 nan 8.150 nan 0.000 0.453 322 D N -0.642 119.820 120.400 0.103 0.000 2.349 322 D HA 0.049 4.685 4.640 -0.005 0.000 0.224 322 D C 0.173 176.541 176.300 0.112 0.000 1.029 322 D CA 0.164 54.219 54.000 0.091 0.000 0.879 322 D CB -0.295 40.553 40.800 0.080 0.000 0.906 322 D HN 0.147 nan 8.370 nan 0.000 0.528 323 V N 1.288 121.292 119.914 0.150 0.000 2.407 323 V HA 0.408 4.525 4.120 -0.005 0.000 0.278 323 V C 1.349 177.503 176.094 0.100 0.000 1.037 323 V CA -0.164 62.220 62.300 0.140 0.000 0.900 323 V CB 1.261 33.190 31.823 0.177 0.000 0.983 323 V HN 0.204 nan 8.190 nan 0.000 0.459 324 A N 4.017 126.883 122.820 0.077 0.000 1.930 324 A HA -0.078 4.239 4.320 -0.005 0.000 0.215 324 A C 1.712 179.341 177.584 0.076 0.000 1.176 324 A CA 1.362 53.434 52.037 0.057 0.000 0.632 324 A CB -0.217 18.800 19.000 0.029 0.000 0.819 324 A HN 0.900 nan 8.150 nan 0.000 0.445 325 Y N -0.830 119.410 120.300 -0.100 0.000 2.447 325 Y HA 0.217 4.764 4.550 -0.006 0.000 0.286 325 Y C 0.701 176.435 175.900 -0.277 0.000 1.153 325 Y CA 0.439 58.416 58.100 -0.204 0.000 1.241 325 Y CB 0.188 38.361 38.460 -0.478 0.000 1.284 325 Y HN 0.352 nan 8.280 nan 0.000 0.520 326 H N 2.184 121.221 119.070 -0.055 0.000 3.220 326 H HA 0.182 4.735 4.556 -0.004 0.000 0.225 326 H C -0.764 174.582 175.328 0.030 0.000 1.869 326 H CA -0.089 55.861 56.048 -0.163 0.000 1.428 326 H CB -0.915 28.508 29.762 -0.565 0.000 1.792 326 H HN 0.396 nan 8.280 nan 0.000 0.595 327 N N -0.659 118.107 118.700 0.109 0.000 3.091 327 N HA 0.032 4.769 4.740 -0.005 0.000 0.329 327 N C 0.950 176.376 175.510 -0.140 0.000 1.430 327 N CA -0.994 52.144 53.050 0.147 0.000 0.755 327 N CB 0.294 38.836 38.487 0.092 0.000 1.626 327 N HN 0.138 nan 8.380 nan 0.000 0.614 328 N N 0.090 118.659 118.700 -0.219 0.000 2.364 328 N HA -0.115 4.622 4.740 -0.005 0.000 0.183 328 N C 1.124 176.428 175.510 -0.342 0.000 1.022 328 N CA 1.139 53.893 53.050 -0.492 0.000 0.883 328 N CB -0.439 37.908 38.487 -0.234 0.000 0.965 328 N HN 0.677 nan 8.380 nan 0.000 0.438 329 I N 0.389 120.857 120.570 -0.169 0.000 2.233 329 I HA -0.206 3.961 4.170 -0.005 0.000 0.243 329 I C 2.636 178.723 176.117 -0.050 0.000 1.093 329 I CA 1.315 62.546 61.300 -0.114 0.000 1.380 329 I CB -0.583 37.371 38.000 -0.077 0.000 1.067 329 I HN 0.161 nan 8.210 nan 0.000 0.413 330 H N 1.683 120.655 119.070 -0.164 0.000 2.352 330 H HA -0.137 4.415 4.556 -0.006 0.000 0.299 330 H C 2.149 177.284 175.328 -0.322 0.000 1.097 330 H CA 1.782 57.588 56.048 -0.403 0.000 1.311 330 H CB -0.080 29.296 29.762 -0.644 0.000 1.377 330 H HN 0.274 nan 8.280 nan 0.000 0.504 331 A N 1.085 123.574 122.820 -0.552 0.000 1.883 331 A HA -0.112 4.205 4.320 -0.005 0.000 0.217 331 A C 2.694 180.057 177.584 -0.369 0.000 1.186 331 A CA 2.085 53.798 52.037 -0.539 0.000 0.624 331 A CB -1.523 16.933 19.000 -0.907 0.000 0.822 331 A HN 0.660 nan 8.150 nan 0.000 0.444 332 A N -0.174 122.448 122.820 -0.330 0.000 1.908 332 A HA -0.226 4.091 4.320 -0.005 0.000 0.218 332 A C 1.854 179.316 177.584 -0.202 0.000 1.181 332 A CA 2.312 54.217 52.037 -0.221 0.000 0.627 332 A CB -0.736 18.150 19.000 -0.191 0.000 0.818 332 A HN 0.580 nan 8.150 nan 0.000 0.445 333 D N -0.614 119.640 120.400 -0.242 0.000 2.117 333 D HA -0.110 4.527 4.640 -0.005 0.000 0.198 333 D C 1.792 177.915 176.300 -0.294 0.000 0.982 333 D CA 1.528 55.379 54.000 -0.249 0.000 0.828 333 D CB -0.102 40.543 40.800 -0.259 0.000 0.967 333 D HN 0.148 nan 8.370 nan 0.000 0.464 334 V N -0.106 119.588 119.914 -0.366 0.000 2.295 334 V HA -0.208 3.909 4.120 -0.005 0.000 0.246 334 V C 2.665 178.650 176.094 -0.183 0.000 1.049 334 V CA 1.275 63.387 62.300 -0.313 0.000 1.024 334 V CB -0.478 31.101 31.823 -0.406 0.000 0.648 334 V HN 0.145 nan 8.190 nan 0.000 0.447 335 V N -0.087 119.745 119.914 -0.137 0.000 2.252 335 V HA -0.344 3.772 4.120 -0.005 0.000 0.249 335 V C 2.570 178.670 176.094 0.010 0.000 1.056 335 V CA 2.510 64.785 62.300 -0.042 0.000 1.022 335 V CB -0.706 31.102 31.823 -0.026 0.000 0.641 335 V HN 0.583 nan 8.190 nan 0.000 0.445 336 Q N -0.306 119.480 119.800 -0.024 0.000 2.124 336 Q HA -0.178 4.159 4.340 -0.005 0.000 0.202 336 Q C 2.359 178.399 176.000 0.067 0.000 0.977 336 Q CA 2.198 58.026 55.803 0.041 0.000 0.850 336 Q CB -0.139 28.584 28.738 -0.025 0.000 0.901 336 Q HN 0.677 nan 8.270 nan 0.000 0.429 337 S N -0.078 115.590 115.700 -0.053 0.000 2.371 337 S HA -0.084 4.383 4.470 -0.005 0.000 0.224 337 S C 1.974 176.672 174.600 0.163 0.000 1.029 337 S CA 1.496 59.675 58.200 -0.035 0.000 0.978 337 S CB -0.366 62.695 63.200 -0.232 0.000 0.833 337 S HN 0.459 nan 8.310 nan 0.000 0.466 338 T N 0.935 115.527 114.554 0.063 0.000 2.720 338 T HA -0.193 4.154 4.350 -0.005 0.000 0.268 338 T C 1.731 176.507 174.700 0.126 0.000 1.037 338 T CA 1.932 64.066 62.100 0.058 0.000 1.144 338 T CB -0.500 68.367 68.868 -0.003 0.000 0.864 338 T HN 0.612 nan 8.240 nan 0.000 0.444 339 H N 0.900 120.009 119.070 0.064 0.000 2.353 339 H HA -0.020 4.533 4.556 -0.005 0.000 0.300 339 H C 1.966 177.365 175.328 0.119 0.000 1.090 339 H CA 1.459 57.555 56.048 0.080 0.000 1.327 339 H CB -0.600 29.204 29.762 0.070 0.000 1.383 339 H HN 0.161 nan 8.280 nan 0.000 0.508 340 V N 0.761 120.677 119.914 0.003 0.000 2.307 340 V HA -0.227 3.890 4.120 -0.005 0.000 0.245 340 V C 2.767 178.908 176.094 0.077 0.000 1.045 340 V CA 1.787 64.100 62.300 0.021 0.000 1.024 340 V CB -0.690 31.326 31.823 0.322 0.000 0.651 340 V HN 0.414 nan 8.190 nan 0.000 0.449 341 L N -0.642 120.686 121.223 0.174 0.000 2.127 341 L HA -0.217 4.120 4.340 -0.005 0.000 0.211 341 L C 2.399 179.378 176.870 0.182 0.000 1.089 341 L CA 1.449 56.391 54.840 0.170 0.000 0.757 341 L CB -0.573 41.546 42.059 0.100 0.000 0.899 341 L HN 0.320 nan 8.230 nan 0.000 0.434 342 L N -1.063 120.232 121.223 0.119 0.000 2.191 342 L HA -0.163 4.174 4.340 -0.005 0.000 0.212 342 L C 2.141 179.087 176.870 0.127 0.000 1.103 342 L CA 0.822 55.747 54.840 0.141 0.000 0.769 342 L CB -0.219 41.902 42.059 0.102 0.000 0.908 342 L HN 0.138 nan 8.230 nan 0.000 0.438 343 S N -1.732 113.996 115.700 0.046 0.000 2.577 343 S HA -0.001 4.466 4.470 -0.005 0.000 0.219 343 S C 0.843 175.464 174.600 0.035 0.000 0.962 343 S CA -0.057 58.155 58.200 0.021 0.000 0.921 343 S CB -0.106 63.059 63.200 -0.058 0.000 0.789 343 S HN 0.318 nan 8.310 nan 0.000 0.497 344 T N 3.511 118.108 114.554 0.073 0.000 2.908 344 T HA 0.074 4.421 4.350 -0.005 0.000 0.301 344 T C -1.687 173.026 174.700 0.023 0.000 1.019 344 T CA -1.283 60.851 62.100 0.056 0.000 1.152 344 T CB 0.640 69.578 68.868 0.117 0.000 0.966 344 T HN 0.028 nan 8.240 nan 0.000 0.540 345 P HA -0.126 nan 4.420 nan 0.000 0.217 345 P C 1.187 178.468 177.300 -0.032 0.000 1.151 345 P CA 1.326 64.415 63.100 -0.020 0.000 0.849 345 P CB 0.001 31.683 31.700 -0.031 0.000 0.787 346 A N -1.425 121.366 122.820 -0.048 0.000 2.121 346 A HA -0.079 4.238 4.320 -0.005 0.000 0.218 346 A C 1.824 179.359 177.584 -0.082 0.000 1.154 346 A CA 1.144 53.135 52.037 -0.077 0.000 0.679 346 A CB -1.206 17.724 19.000 -0.117 0.000 0.795 346 A HN 0.199 nan 8.150 nan 0.000 0.458 347 L N -0.618 120.579 121.223 -0.044 0.000 2.857 347 L HA 0.178 4.515 4.340 -0.005 0.000 0.249 347 L C 0.669 177.514 176.870 -0.042 0.000 1.172 347 L CA -0.312 54.498 54.840 -0.050 0.000 0.980 347 L CB 0.089 42.198 42.059 0.082 0.000 1.299 347 L HN 0.398 nan 8.230 nan 0.000 0.535 348 E N 1.518 121.701 120.200 -0.029 0.000 2.529 348 E HA 0.028 4.374 4.350 -0.005 0.000 0.259 348 E C 1.143 177.720 176.600 -0.038 0.000 0.966 348 E CA 0.731 57.121 56.400 -0.015 0.000 0.937 348 E CB 0.543 30.234 29.700 -0.016 0.000 0.923 348 E HN 0.316 nan 8.360 nan 0.000 0.468 349 A N 2.829 125.640 122.820 -0.016 0.000 2.910 349 A HA -0.248 4.069 4.320 -0.005 0.000 0.267 349 A C 1.149 178.687 177.584 -0.077 0.000 1.310 349 A CA 1.227 53.248 52.037 -0.026 0.000 0.934 349 A CB -2.066 16.918 19.000 -0.026 0.000 1.057 349 A HN 0.474 nan 8.150 nan 0.000 0.742 350 V N -1.926 117.894 119.914 -0.158 0.000 2.346 350 V HA 0.051 4.167 4.120 -0.005 0.000 0.244 350 V C 1.246 177.108 176.094 -0.387 0.000 1.037 350 V CA 1.843 63.928 62.300 -0.358 0.000 1.029 350 V CB -0.453 30.993 31.823 -0.629 0.000 0.663 350 V HN 0.526 nan 8.190 nan 0.000 0.454 351 F N 0.927 120.891 119.950 0.023 0.000 2.399 351 F HA 0.465 4.990 4.527 -0.005 0.000 0.334 351 F C 1.033 176.859 175.800 0.042 0.000 1.097 351 F CA -1.054 56.966 58.000 0.034 0.000 1.076 351 F CB 0.781 39.807 39.000 0.043 0.000 1.162 351 F HN -0.003 nan 8.300 nan 0.000 0.495 352 T N -1.822 112.887 114.554 0.259 0.000 2.766 352 T HA 0.076 4.423 4.350 -0.005 0.000 0.295 352 T C 0.859 175.676 174.700 0.196 0.000 1.024 352 T CA -0.693 61.514 62.100 0.178 0.000 1.018 352 T CB 0.701 69.664 68.868 0.158 0.000 1.002 352 T HN 0.511 nan 8.240 nan 0.000 0.532 353 D N -0.014 120.491 120.400 0.175 0.000 2.149 353 D HA -0.080 4.557 4.640 -0.005 0.000 0.198 353 D C 1.877 178.412 176.300 0.391 0.000 0.990 353 D CA 0.735 54.875 54.000 0.233 0.000 0.839 353 D CB -0.234 40.629 40.800 0.105 0.000 0.948 353 D HN 0.406 nan 8.370 nan 0.000 0.460 354 L N 1.236 122.693 121.223 0.391 0.000 2.093 354 L HA -0.115 4.222 4.340 -0.005 0.000 0.208 354 L C 1.961 178.863 176.870 0.054 0.000 1.085 354 L CA 1.646 56.602 54.840 0.193 0.000 0.755 354 L CB -0.288 41.866 42.059 0.158 0.000 0.904 354 L HN -0.079 nan 8.230 nan 0.000 0.435 355 E N -0.537 119.724 120.200 0.102 0.000 2.072 355 E HA -0.205 4.141 4.350 -0.005 0.000 0.191 355 E C 2.263 178.837 176.600 -0.043 0.000 0.985 355 E CA 1.482 57.903 56.400 0.035 0.000 0.801 355 E CB -0.164 29.608 29.700 0.120 0.000 0.750 355 E HN 0.521 nan 8.360 nan 0.000 0.452 356 I N 0.766 121.353 120.570 0.028 0.000 2.127 356 I HA -0.284 3.883 4.170 -0.005 0.000 0.241 356 I C 2.462 178.580 176.117 0.002 0.000 1.075 356 I CA 0.712 62.022 61.300 0.017 0.000 1.334 356 I CB -0.199 37.855 38.000 0.090 0.000 1.040 356 I HN 0.153 nan 8.210 nan 0.000 0.405 357 L N 1.160 122.385 121.223 0.002 0.000 2.013 357 L HA -0.226 4.111 4.340 -0.005 0.000 0.212 357 L C 2.556 179.445 176.870 0.030 0.000 1.073 357 L CA 2.265 57.071 54.840 -0.056 0.000 0.753 357 L CB -0.799 41.121 42.059 -0.232 0.000 0.890 357 L HN 0.225 nan 8.230 nan 0.000 0.432 358 A N -0.511 122.303 122.820 -0.011 0.000 1.883 358 A HA -0.161 4.156 4.320 -0.005 0.000 0.217 358 A C 2.456 180.095 177.584 0.091 0.000 1.186 358 A CA 2.166 54.230 52.037 0.044 0.000 0.624 358 A CB -1.295 17.705 19.000 0.000 0.000 0.822 358 A HN 0.614 nan 8.150 nan 0.000 0.444 359 A N -0.393 122.433 122.820 0.010 0.000 1.898 359 A HA -0.034 4.283 4.320 -0.005 0.000 0.216 359 A C 2.131 179.741 177.584 0.043 0.000 1.181 359 A CA 1.507 53.534 52.037 -0.017 0.000 0.620 359 A CB -0.556 18.377 19.000 -0.112 0.000 0.819 359 A HN 0.501 nan 8.150 nan 0.000 0.442 360 I N -2.115 118.510 120.570 0.093 0.000 2.286 360 I HA -0.172 3.995 4.170 -0.005 0.000 0.245 360 I C 2.315 178.577 176.117 0.241 0.000 1.104 360 I CA 1.301 62.693 61.300 0.153 0.000 1.397 360 I CB -0.277 37.821 38.000 0.163 0.000 1.072 360 I HN 0.431 nan 8.210 nan 0.000 0.417 361 F N 1.787 121.830 119.950 0.156 0.000 2.146 361 F HA -0.173 4.350 4.527 -0.007 0.000 0.298 361 F C 2.480 178.346 175.800 0.110 0.000 1.096 361 F CA 1.273 59.386 58.000 0.189 0.000 1.275 361 F CB -0.333 38.822 39.000 0.257 0.000 1.008 361 F HN -0.006 nan 8.300 nan 0.000 0.480 362 A N -0.326 122.569 122.820 0.125 0.000 1.892 362 A HA -0.221 4.096 4.320 -0.005 0.000 0.218 362 A C 2.380 179.956 177.584 -0.012 0.000 1.188 362 A CA 2.279 54.323 52.037 0.013 0.000 0.631 362 A CB -1.382 17.653 19.000 0.058 0.000 0.822 362 A HN 0.443 nan 8.150 nan 0.000 0.447 363 S N -0.203 115.493 115.700 -0.006 0.000 2.359 363 S HA -0.102 4.365 4.470 -0.005 0.000 0.224 363 S C 2.324 176.977 174.600 0.088 0.000 1.035 363 S CA 1.348 59.534 58.200 -0.024 0.000 1.018 363 S CB -0.577 62.590 63.200 -0.055 0.000 0.876 363 S HN 0.844 nan 8.310 nan 0.000 0.448 364 A N 1.822 124.645 122.820 0.005 0.000 1.883 364 A HA -0.095 4.222 4.320 -0.005 0.000 0.217 364 A C 2.104 179.680 177.584 -0.014 0.000 1.186 364 A CA 1.720 53.739 52.037 -0.029 0.000 0.624 364 A CB -0.768 18.212 19.000 -0.034 0.000 0.822 364 A HN 0.703 nan 8.150 nan 0.000 0.444 365 I N -3.008 117.464 120.570 -0.162 0.000 3.793 365 I HA 0.042 4.209 4.170 -0.005 0.000 0.315 365 I C 1.893 177.924 176.117 -0.145 0.000 1.275 365 I CA 0.794 61.973 61.300 -0.202 0.000 1.214 365 I CB -0.533 37.180 38.000 -0.478 0.000 1.018 365 I HN 0.517 nan 8.210 nan 0.000 0.439 366 H N 0.183 119.190 119.070 -0.104 0.000 2.521 366 H HA -0.034 4.519 4.556 -0.005 0.000 0.286 366 H C 0.104 175.273 175.328 -0.264 0.000 1.034 366 H CA 1.048 57.041 56.048 -0.090 0.000 1.278 366 H CB -0.150 29.593 29.762 -0.032 0.000 1.386 366 H HN 0.396 nan 8.280 nan 0.000 0.567 367 D N 1.095 120.932 120.400 -0.938 0.000 2.563 367 D HA 0.108 4.745 4.640 -0.005 0.000 0.237 367 D C -0.037 175.687 176.300 -0.960 0.000 1.282 367 D CA -0.274 53.041 54.000 -1.142 0.000 0.816 367 D CB 0.954 41.503 40.800 -0.418 0.000 1.066 367 D HN 0.113 nan 8.370 nan 0.000 0.501 368 V N 1.456 120.813 119.914 -0.928 0.000 2.694 368 V HA -0.018 4.099 4.120 -0.005 0.000 0.306 368 V C 0.677 176.521 176.094 -0.416 0.000 1.054 368 V CA 0.799 62.410 62.300 -1.147 0.000 1.161 368 V CB 0.778 32.152 31.823 -0.749 0.000 0.916 368 V HN 0.369 nan 8.190 nan 0.000 0.490 369 D N 3.011 123.190 120.400 -0.367 0.000 2.981 369 D HA -0.218 4.419 4.640 -0.005 0.000 0.223 369 D C 0.092 176.318 176.300 -0.124 0.000 1.151 369 D CA 1.221 55.200 54.000 -0.036 0.000 0.827 369 D CB -1.544 39.332 40.800 0.127 0.000 1.101 369 D HN 0.882 nan 8.370 nan 0.000 0.426 370 H N 0.117 119.025 119.070 -0.269 0.000 2.929 370 H HA 0.161 4.715 4.556 -0.004 0.000 0.317 370 H C -1.514 173.563 175.328 -0.419 0.000 1.031 370 H CA -0.499 55.464 56.048 -0.142 0.000 1.466 370 H CB 1.278 31.007 29.762 -0.055 0.000 1.482 370 H HN 0.134 nan 8.280 nan 0.000 0.561 371 P HA 0.073 nan 4.420 nan 0.000 0.249 371 P C 0.674 178.071 177.300 0.163 0.000 1.229 371 P CA 1.093 64.189 63.100 -0.005 0.000 0.788 371 P CB 0.470 32.187 31.700 0.027 0.000 1.072 372 G N -0.147 108.902 108.800 0.414 0.000 2.143 372 G HA2 -0.174 3.783 3.960 -0.005 0.000 0.249 372 G HA3 -0.174 3.783 3.960 -0.005 0.000 0.249 372 G C 0.063 175.070 174.900 0.179 0.000 0.981 372 G CA 0.158 45.427 45.100 0.281 0.000 0.665 372 G HN 0.564 nan 8.290 nan 0.000 0.528 373 V N -2.052 117.940 119.914 0.129 0.000 3.001 373 V HA 0.956 5.073 4.120 -0.005 0.000 0.314 373 V C 0.583 176.710 176.094 0.055 0.000 1.099 373 V CA -0.139 62.139 62.300 -0.035 0.000 0.989 373 V CB 1.567 33.161 31.823 -0.382 0.000 1.040 373 V HN 1.380 nan 8.190 nan 0.000 0.434 374 S N 1.579 117.311 115.700 0.053 0.000 2.624 374 S HA 0.255 4.722 4.470 -0.005 0.000 0.263 374 S C 0.810 175.449 174.600 0.064 0.000 1.287 374 S CA -0.062 58.176 58.200 0.064 0.000 0.990 374 S CB 0.464 63.687 63.200 0.038 0.000 0.950 374 S HN 0.812 nan 8.310 nan 0.000 0.561 375 N N 0.795 119.510 118.700 0.024 0.000 2.094 375 N HA -0.160 4.577 4.740 -0.005 0.000 0.191 375 N C 1.720 177.257 175.510 0.045 0.000 1.023 375 N CA 1.611 54.668 53.050 0.012 0.000 0.857 375 N CB -0.722 37.764 38.487 -0.003 0.000 1.013 375 N HN 0.768 nan 8.380 nan 0.000 0.426 376 Q N -0.096 119.738 119.800 0.057 0.000 2.167 376 Q HA 0.000 4.337 4.340 -0.005 0.000 0.202 376 Q C 1.791 177.837 176.000 0.076 0.000 0.970 376 Q CA 0.982 56.815 55.803 0.049 0.000 0.855 376 Q CB -0.485 28.275 28.738 0.036 0.000 0.911 376 Q HN 0.398 nan 8.270 nan 0.000 0.438 377 F N -0.306 119.631 119.950 -0.022 0.000 2.146 377 F HA -0.098 4.425 4.527 -0.006 0.000 0.298 377 F C 1.461 177.252 175.800 -0.015 0.000 1.096 377 F CA 1.179 59.172 58.000 -0.013 0.000 1.275 377 F CB -0.045 38.953 39.000 -0.003 0.000 1.008 377 F HN 0.082 nan 8.300 nan 0.000 0.480 378 L N -0.176 121.156 121.223 0.181 0.000 2.093 378 L HA -0.214 4.123 4.340 -0.005 0.000 0.208 378 L C 2.415 179.269 176.870 -0.028 0.000 1.085 378 L CA 1.262 56.144 54.840 0.069 0.000 0.755 378 L CB -0.682 41.412 42.059 0.059 0.000 0.904 378 L HN 0.178 nan 8.230 nan 0.000 0.435 379 I N 0.030 120.588 120.570 -0.021 0.000 2.142 379 I HA -0.289 3.878 4.170 -0.005 0.000 0.240 379 I C 2.164 178.237 176.117 -0.075 0.000 1.078 379 I CA 1.244 62.523 61.300 -0.035 0.000 1.343 379 I CB -0.437 37.553 38.000 -0.016 0.000 1.046 379 I HN 0.317 nan 8.210 nan 0.000 0.405 380 N N 0.376 119.010 118.700 -0.110 0.000 2.289 380 N HA -0.132 4.605 4.740 -0.005 0.000 0.184 380 N C 1.729 177.125 175.510 -0.190 0.000 1.016 380 N CA 1.876 54.840 53.050 -0.142 0.000 0.872 380 N CB -0.605 37.788 38.487 -0.157 0.000 0.973 380 N HN 0.476 nan 8.380 nan 0.000 0.433 381 T N -2.134 112.261 114.554 -0.265 0.000 3.129 381 T HA 0.086 4.432 4.350 -0.005 0.000 0.251 381 T C 0.201 174.822 174.700 -0.132 0.000 1.117 381 T CA -0.300 61.653 62.100 -0.245 0.000 1.034 381 T CB -0.155 68.498 68.868 -0.359 0.000 0.968 381 T HN -0.000 nan 8.240 nan 0.000 0.526 382 N N 1.785 120.425 118.700 -0.099 0.000 2.735 382 N HA -0.158 4.579 4.740 -0.005 0.000 0.248 382 N C 0.080 175.559 175.510 -0.051 0.000 1.083 382 N CA 0.977 53.989 53.050 -0.063 0.000 0.703 382 N CB -2.146 36.308 38.487 -0.054 0.000 1.005 382 N HN 0.924 nan 8.380 nan 0.000 0.550 383 S N -1.247 114.423 115.700 -0.050 0.000 2.573 383 S HA 0.060 4.527 4.470 -0.005 0.000 0.277 383 S C 1.382 175.962 174.600 -0.034 0.000 1.346 383 S CA 0.060 58.241 58.200 -0.032 0.000 1.034 383 S CB 1.757 64.948 63.200 -0.015 0.000 0.879 383 S HN 0.386 nan 8.310 nan 0.000 0.528 384 E N 1.583 121.763 120.200 -0.034 0.000 2.118 384 E HA -0.171 4.176 4.350 -0.005 0.000 0.195 384 E C 1.713 178.276 176.600 -0.062 0.000 0.992 384 E CA 1.199 57.572 56.400 -0.045 0.000 0.804 384 E CB -0.183 29.494 29.700 -0.039 0.000 0.741 384 E HN 0.798 nan 8.360 nan 0.000 0.458 385 L N 0.213 121.399 121.223 -0.062 0.000 2.012 385 L HA -0.203 4.134 4.340 -0.005 0.000 0.210 385 L C 2.622 179.505 176.870 0.023 0.000 1.073 385 L CA 1.347 56.157 54.840 -0.051 0.000 0.748 385 L CB -0.502 41.491 42.059 -0.110 0.000 0.891 385 L HN 0.274 nan 8.230 nan 0.000 0.431 386 A N -0.422 122.402 122.820 0.007 0.000 1.933 386 A HA -0.230 4.087 4.320 -0.005 0.000 0.218 386 A C 2.231 179.816 177.584 0.002 0.000 1.175 386 A CA 1.470 53.521 52.037 0.023 0.000 0.628 386 A CB -0.644 18.356 19.000 -0.000 0.000 0.814 386 A HN 0.467 nan 8.150 nan 0.000 0.444 387 L N -1.549 119.654 121.223 -0.033 0.000 2.056 387 L HA -0.165 4.172 4.340 -0.005 0.000 0.207 387 L C 2.558 179.373 176.870 -0.091 0.000 1.078 387 L CA 2.121 56.931 54.840 -0.050 0.000 0.749 387 L CB -0.196 41.831 42.059 -0.052 0.000 0.901 387 L HN 0.471 nan 8.230 nan 0.000 0.433 388 M N -0.702 118.802 119.600 -0.159 0.000 2.117 388 M HA -0.239 4.238 4.480 -0.005 0.000 0.262 388 M C 1.252 177.291 176.300 -0.436 0.000 1.065 388 M CA 1.930 57.027 55.300 -0.340 0.000 1.114 388 M CB -0.446 31.853 32.600 -0.501 0.000 1.361 388 M HN 0.257 nan 8.290 nan 0.000 0.408 389 Y N 0.460 120.747 120.300 -0.022 0.000 2.571 389 Y HA 0.278 4.830 4.550 0.003 0.000 0.275 389 Y C 0.311 176.202 175.900 -0.014 0.000 1.179 389 Y CA -0.585 57.507 58.100 -0.014 0.000 1.242 389 Y CB -0.205 38.243 38.460 -0.019 0.000 1.126 389 Y HN 0.296 nan 8.280 nan 0.000 0.524 390 N N 1.398 120.136 118.700 0.064 0.000 2.727 390 N HA -0.251 4.486 4.740 -0.005 0.000 0.249 390 N C -0.690 174.851 175.510 0.052 0.000 1.048 390 N CA 1.513 54.589 53.050 0.042 0.000 0.714 390 N CB -1.183 37.327 38.487 0.037 0.000 0.959 390 N HN 0.540 nan 8.380 nan 0.000 0.544 391 D N -2.344 118.089 120.400 0.055 0.000 3.039 391 D HA -0.164 4.473 4.640 -0.005 0.000 0.222 391 D C -0.721 175.602 176.300 0.037 0.000 1.179 391 D CA 1.528 55.550 54.000 0.037 0.000 0.880 391 D CB -1.398 39.412 40.800 0.016 0.000 1.115 391 D HN 0.480 nan 8.370 nan 0.000 0.416 392 S N -0.347 115.387 115.700 0.058 0.000 2.530 392 S HA 0.416 4.883 4.470 -0.005 0.000 0.322 392 S C 0.278 174.885 174.600 0.011 0.000 1.085 392 S CA -0.484 57.739 58.200 0.038 0.000 1.096 392 S CB 2.020 65.250 63.200 0.049 0.000 0.988 392 S HN 0.153 nan 8.310 nan 0.000 0.466 393 S N 1.562 117.254 115.700 -0.013 0.000 3.447 393 S HA -0.131 4.336 4.470 -0.005 0.000 0.371 393 S C 1.346 175.867 174.600 -0.132 0.000 0.951 393 S CA 0.310 58.478 58.200 -0.053 0.000 1.269 393 S CB -1.407 61.765 63.200 -0.047 0.000 0.919 393 S HN 0.627 nan 8.310 nan 0.000 0.516 394 V N 0.906 120.759 119.914 -0.101 0.000 2.237 394 V HA -0.220 3.897 4.120 -0.005 0.000 0.245 394 V C 2.259 178.184 176.094 -0.282 0.000 1.046 394 V CA 2.348 64.573 62.300 -0.125 0.000 1.007 394 V CB -0.449 31.359 31.823 -0.025 0.000 0.638 394 V HN 0.696 nan 8.190 nan 0.000 0.445 395 L N -0.419 120.638 121.223 -0.276 0.000 2.046 395 L HA -0.209 4.128 4.340 -0.005 0.000 0.208 395 L C 2.636 179.072 176.870 -0.723 0.000 1.077 395 L CA 1.582 56.125 54.840 -0.494 0.000 0.747 395 L CB -0.570 41.224 42.059 -0.443 0.000 0.896 395 L HN 0.359 nan 8.230 nan 0.000 0.432 396 E N -0.127 119.863 120.200 -0.349 0.000 2.072 396 E HA -0.165 4.182 4.350 -0.005 0.000 0.191 396 E C 1.985 178.460 176.600 -0.209 0.000 0.985 396 E CA 0.822 57.136 56.400 -0.144 0.000 0.801 396 E CB -0.242 29.460 29.700 0.003 0.000 0.750 396 E HN 0.341 nan 8.360 nan 0.000 0.452 397 N N 0.091 118.577 118.700 -0.356 0.000 2.104 397 N HA -0.207 4.530 4.740 -0.005 0.000 0.190 397 N C 1.824 177.059 175.510 -0.458 0.000 1.024 397 N CA 1.412 54.156 53.050 -0.510 0.000 0.853 397 N CB -0.297 37.543 38.487 -1.078 0.000 1.008 397 N HN 0.268 nan 8.380 nan 0.000 0.424 398 H N 0.709 119.411 119.070 -0.613 0.000 2.357 398 H HA -0.034 4.517 4.556 -0.007 0.000 0.301 398 H C 1.814 177.042 175.328 -0.167 0.000 1.082 398 H CA 1.656 57.526 56.048 -0.298 0.000 1.342 398 H CB -0.150 29.454 29.762 -0.263 0.000 1.389 398 H HN 0.288 nan 8.280 nan 0.000 0.511 399 H N 0.013 118.972 119.070 -0.185 0.000 2.353 399 H HA -0.133 4.421 4.556 -0.004 0.000 0.298 399 H C 2.612 177.812 175.328 -0.214 0.000 1.103 399 H CA 1.528 57.434 56.048 -0.238 0.000 1.293 399 H CB -0.638 29.033 29.762 -0.152 0.000 1.372 399 H HN 0.348 nan 8.280 nan 0.000 0.501 400 L N 0.065 121.284 121.223 -0.006 0.000 1.994 400 L HA -0.151 4.186 4.340 -0.005 0.000 0.208 400 L C 2.874 179.809 176.870 0.108 0.000 1.071 400 L CA 1.154 56.006 54.840 0.020 0.000 0.745 400 L CB -0.529 41.621 42.059 0.152 0.000 0.892 400 L HN 0.236 nan 8.230 nan 0.000 0.431 401 A N -0.673 122.216 122.820 0.116 0.000 1.908 401 A HA -0.162 4.155 4.320 -0.005 0.000 0.218 401 A C 2.293 179.930 177.584 0.088 0.000 1.181 401 A CA 1.938 54.087 52.037 0.186 0.000 0.627 401 A CB -0.832 18.300 19.000 0.221 0.000 0.818 401 A HN 0.228 nan 8.150 nan 0.000 0.445 402 V N -0.208 119.641 119.914 -0.107 0.000 2.323 402 V HA -0.131 3.986 4.120 -0.005 0.000 0.244 402 V C 2.851 178.885 176.094 -0.098 0.000 1.041 402 V CA 1.800 64.002 62.300 -0.164 0.000 1.025 402 V CB -1.509 30.111 31.823 -0.339 0.000 0.656 402 V HN 0.601 nan 8.190 nan 0.000 0.451 403 G N -0.356 108.361 108.800 -0.138 0.000 2.469 403 G HA2 -0.272 3.685 3.960 -0.005 0.000 0.219 403 G HA3 -0.272 3.685 3.960 -0.005 0.000 0.219 403 G C 1.440 176.381 174.900 0.069 0.000 1.150 403 G CA 1.135 46.151 45.100 -0.141 0.000 0.763 403 G HN 0.456 nan 8.290 nan 0.000 0.561 404 F N 0.826 120.908 119.950 0.219 0.000 2.163 404 F HA 0.156 4.680 4.527 -0.005 0.000 0.297 404 F C 2.505 178.408 175.800 0.172 0.000 1.094 404 F CA 1.269 59.415 58.000 0.244 0.000 1.290 404 F CB -0.363 38.743 39.000 0.178 0.000 1.017 404 F HN 0.050 nan 8.300 nan 0.000 0.483 405 K N 0.983 121.553 120.400 0.283 0.000 2.103 405 K HA -0.120 4.197 4.320 -0.005 0.000 0.207 405 K C 1.847 178.526 176.600 0.132 0.000 1.048 405 K CA 1.253 57.640 56.287 0.167 0.000 0.930 405 K CB -0.597 31.962 32.500 0.097 0.000 0.716 405 K HN 0.252 nan 8.250 nan 0.000 0.444 406 L N 0.540 121.832 121.223 0.115 0.000 2.265 406 L HA -0.148 4.189 4.340 -0.005 0.000 0.215 406 L C 1.928 178.964 176.870 0.277 0.000 1.117 406 L CA 0.662 55.558 54.840 0.094 0.000 0.782 406 L CB -0.396 41.632 42.059 -0.052 0.000 0.914 406 L HN 0.212 nan 8.230 nan 0.000 0.441 407 L N -0.767 120.658 121.223 0.337 0.000 2.265 407 L HA -0.224 4.113 4.340 -0.005 0.000 0.215 407 L C 2.252 179.199 176.870 0.129 0.000 1.117 407 L CA 1.089 56.048 54.840 0.199 0.000 0.782 407 L CB -0.387 41.749 42.059 0.129 0.000 0.914 407 L HN 0.358 nan 8.230 nan 0.000 0.441 408 Q N -0.516 119.357 119.800 0.123 0.000 2.451 408 Q HA 0.030 4.367 4.340 -0.005 0.000 0.206 408 Q C 0.333 176.374 176.000 0.069 0.000 0.947 408 Q CA 0.100 55.952 55.803 0.082 0.000 0.937 408 Q CB 0.240 29.023 28.738 0.075 0.000 1.025 408 Q HN 0.522 nan 8.270 nan 0.000 0.511 409 E N 1.251 121.498 120.200 0.078 0.000 2.397 409 E HA 0.009 4.356 4.350 -0.005 0.000 0.254 409 E C -0.238 176.396 176.600 0.056 0.000 1.231 409 E CA -0.332 56.105 56.400 0.061 0.000 0.954 409 E CB 0.459 30.192 29.700 0.056 0.000 1.024 409 E HN -0.028 nan 8.360 nan 0.000 0.481 410 E N 1.520 121.746 120.200 0.044 0.000 2.415 410 E HA -0.119 4.228 4.350 -0.005 0.000 0.260 410 E C -0.394 176.226 176.600 0.033 0.000 1.016 410 E CA 0.198 56.618 56.400 0.034 0.000 0.924 410 E CB -0.144 29.572 29.700 0.027 0.000 0.961 410 E HN 0.506 nan 8.360 nan 0.000 0.459 411 N N 2.931 121.647 118.700 0.027 0.000 2.727 411 N HA -0.224 4.512 4.740 -0.005 0.000 0.249 411 N C -0.798 174.729 175.510 0.029 0.000 1.048 411 N CA 1.057 54.118 53.050 0.020 0.000 0.714 411 N CB -1.451 37.044 38.487 0.013 0.000 0.959 411 N HN 0.491 nan 8.380 nan 0.000 0.544 412 C N -1.066 118.264 119.300 0.049 0.000 3.336 412 C HA 0.259 4.716 4.460 -0.005 0.000 0.291 412 C C 0.621 175.615 174.990 0.006 0.000 1.363 412 C CA -0.542 58.538 59.018 0.103 0.000 1.737 412 C CB -0.468 27.393 27.740 0.202 0.000 2.274 412 C HN 0.535 nan 8.230 nan 0.000 0.663 413 D N 2.080 122.453 120.400 -0.044 0.000 2.470 413 D HA 0.127 4.764 4.640 -0.005 0.000 0.226 413 D C 1.344 177.512 176.300 -0.221 0.000 1.196 413 D CA -0.180 53.746 54.000 -0.123 0.000 0.979 413 D CB -0.110 40.670 40.800 -0.033 0.000 1.059 413 D HN 0.599 nan 8.370 nan 0.000 0.515 414 I N -1.077 119.208 120.570 -0.475 0.000 2.916 414 I HA -0.058 4.109 4.170 -0.005 0.000 0.267 414 I C 0.384 176.197 176.117 -0.507 0.000 1.263 414 I CA 0.690 61.671 61.300 -0.532 0.000 1.471 414 I CB -0.321 37.241 38.000 -0.729 0.000 1.089 414 I HN 0.016 nan 8.210 nan 0.000 0.468 415 F N 2.094 121.942 119.950 -0.170 0.000 2.641 415 F HA 0.179 4.702 4.527 -0.007 0.000 0.302 415 F C 2.329 178.082 175.800 -0.078 0.000 1.098 415 F CA -0.469 57.440 58.000 -0.153 0.000 1.318 415 F CB -0.654 38.215 39.000 -0.218 0.000 1.035 415 F HN 0.244 nan 8.300 nan 0.000 0.551 416 Q N -0.179 119.658 119.800 0.062 0.000 2.226 416 Q HA -0.169 4.168 4.340 -0.005 0.000 0.204 416 Q C 0.661 176.698 176.000 0.061 0.000 0.975 416 Q CA 1.652 57.484 55.803 0.050 0.000 0.866 416 Q CB -0.351 28.398 28.738 0.019 0.000 0.915 416 Q HN 0.214 nan 8.270 nan 0.000 0.440 417 N N 0.082 118.831 118.700 0.081 0.000 2.235 417 N HA 0.176 4.913 4.740 -0.005 0.000 0.209 417 N C -0.773 174.807 175.510 0.116 0.000 1.122 417 N CA -0.054 53.048 53.050 0.086 0.000 0.845 417 N CB 0.438 38.976 38.487 0.084 0.000 1.004 417 N HN 0.130 nan 8.380 nan 0.000 0.499 418 L N 1.202 122.498 121.223 0.123 0.000 2.417 418 L HA 0.132 4.469 4.340 -0.005 0.000 0.268 418 L C 1.482 178.387 176.870 0.059 0.000 1.158 418 L CA -0.026 54.879 54.840 0.108 0.000 0.819 418 L CB 0.543 42.626 42.059 0.040 0.000 1.112 418 L HN 0.109 nan 8.230 nan 0.000 0.458 419 T N -0.846 113.739 114.554 0.053 0.000 2.802 419 T HA 0.095 4.442 4.350 -0.005 0.000 0.305 419 T C 1.191 175.890 174.700 -0.003 0.000 1.053 419 T CA -0.296 61.819 62.100 0.026 0.000 1.058 419 T CB 0.474 69.358 68.868 0.026 0.000 0.988 419 T HN 0.630 nan 8.240 nan 0.000 0.539 420 K N 0.545 120.939 120.400 -0.010 0.000 2.032 420 K HA -0.177 4.140 4.320 -0.005 0.000 0.209 420 K C 2.369 178.944 176.600 -0.042 0.000 1.048 420 K CA 1.718 57.988 56.287 -0.028 0.000 0.927 420 K CB -0.227 32.260 32.500 -0.022 0.000 0.712 420 K HN 0.737 nan 8.250 nan 0.000 0.441 421 K N 0.605 120.987 120.400 -0.029 0.000 2.057 421 K HA -0.209 4.108 4.320 -0.005 0.000 0.207 421 K C 2.137 178.712 176.600 -0.042 0.000 1.049 421 K CA 1.688 57.956 56.287 -0.033 0.000 0.931 421 K CB 0.032 32.522 32.500 -0.016 0.000 0.714 421 K HN 0.227 nan 8.250 nan 0.000 0.440 422 Q N -0.065 119.717 119.800 -0.030 0.000 2.050 422 Q HA -0.156 4.181 4.340 -0.005 0.000 0.202 422 Q C 2.245 178.165 176.000 -0.134 0.000 0.980 422 Q CA 1.569 57.345 55.803 -0.046 0.000 0.840 422 Q CB -0.022 28.720 28.738 0.006 0.000 0.898 422 Q HN 0.285 nan 8.270 nan 0.000 0.424 423 R N 0.324 120.738 120.500 -0.144 0.000 2.081 423 R HA -0.181 4.156 4.340 -0.005 0.000 0.235 423 R C 2.352 178.529 176.300 -0.204 0.000 1.131 423 R CA 1.471 57.438 56.100 -0.222 0.000 0.960 423 R CB -0.225 29.982 30.300 -0.156 0.000 0.856 423 R HN 0.345 nan 8.270 nan 0.000 0.436 424 Q N 0.214 119.929 119.800 -0.140 0.000 2.050 424 Q HA -0.184 4.153 4.340 -0.005 0.000 0.202 424 Q C 2.147 178.076 176.000 -0.118 0.000 0.980 424 Q CA 2.065 57.792 55.803 -0.125 0.000 0.840 424 Q CB -0.083 28.598 28.738 -0.095 0.000 0.898 424 Q HN 0.193 nan 8.270 nan 0.000 0.424 425 S N -0.113 115.527 115.700 -0.101 0.000 2.355 425 S HA -0.156 4.311 4.470 -0.005 0.000 0.222 425 S C 1.909 176.475 174.600 -0.058 0.000 1.031 425 S CA 1.157 59.316 58.200 -0.069 0.000 0.993 425 S CB -0.387 62.792 63.200 -0.036 0.000 0.859 425 S HN 0.468 nan 8.310 nan 0.000 0.453 426 L N 2.097 123.240 121.223 -0.134 0.000 2.042 426 L HA -0.004 4.333 4.340 -0.005 0.000 0.210 426 L C 2.500 179.311 176.870 -0.098 0.000 1.076 426 L CA 2.158 56.888 54.840 -0.184 0.000 0.749 426 L CB -0.752 41.043 42.059 -0.441 0.000 0.893 426 L HN 0.319 nan 8.230 nan 0.000 0.432 427 R N -0.217 120.204 120.500 -0.132 0.000 2.080 427 R HA -0.252 4.084 4.340 -0.005 0.000 0.236 427 R C 2.503 178.820 176.300 0.030 0.000 1.137 427 R CA 2.125 58.183 56.100 -0.070 0.000 0.943 427 R CB -0.339 29.805 30.300 -0.259 0.000 0.846 427 R HN 0.416 nan 8.270 nan 0.000 0.431 428 K N 0.087 120.483 120.400 -0.008 0.000 2.063 428 K HA -0.178 4.139 4.320 -0.005 0.000 0.208 428 K C 2.151 178.838 176.600 0.144 0.000 1.048 428 K CA 2.002 58.313 56.287 0.041 0.000 0.928 428 K CB -0.066 32.417 32.500 -0.029 0.000 0.713 428 K HN 0.220 nan 8.250 nan 0.000 0.442 429 M N 0.087 119.785 119.600 0.163 0.000 2.086 429 M HA -0.169 4.308 4.480 -0.005 0.000 0.261 429 M C 2.157 178.547 176.300 0.150 0.000 1.067 429 M CA 1.338 56.752 55.300 0.189 0.000 1.116 429 M CB -0.115 32.571 32.600 0.144 0.000 1.348 429 M HN 0.014 nan 8.290 nan 0.000 0.407 430 V N 0.816 120.841 119.914 0.184 0.000 2.332 430 V HA -0.282 3.835 4.120 -0.005 0.000 0.248 430 V C 2.189 178.416 176.094 0.222 0.000 1.055 430 V CA 1.818 64.260 62.300 0.235 0.000 1.038 430 V CB -0.575 31.486 31.823 0.397 0.000 0.651 430 V HN 0.419 nan 8.190 nan 0.000 0.450 431 I N 0.040 120.764 120.570 0.258 0.000 2.179 431 I HA -0.246 3.921 4.170 -0.005 0.000 0.242 431 I C 2.303 178.502 176.117 0.137 0.000 1.088 431 I CA 1.728 63.154 61.300 0.210 0.000 1.357 431 I CB -0.532 37.575 38.000 0.177 0.000 1.051 431 I HN 0.304 nan 8.210 nan 0.000 0.409 432 D N 0.862 121.341 120.400 0.131 0.000 2.123 432 D HA -0.149 4.488 4.640 -0.005 0.000 0.196 432 D C 2.219 178.559 176.300 0.066 0.000 0.992 432 D CA 1.409 55.471 54.000 0.104 0.000 0.833 432 D CB -0.181 40.702 40.800 0.138 0.000 0.954 432 D HN 0.346 nan 8.370 nan 0.000 0.455 433 I N 0.144 120.753 120.570 0.065 0.000 2.193 433 I HA -0.203 3.964 4.170 -0.005 0.000 0.240 433 I C 2.391 178.535 176.117 0.046 0.000 1.084 433 I CA 0.581 61.901 61.300 0.033 0.000 1.365 433 I CB -0.156 37.856 38.000 0.020 0.000 1.064 433 I HN -0.124 nan 8.210 nan 0.000 0.410 434 V N 1.065 121.025 119.914 0.077 0.000 2.407 434 V HA -0.247 3.869 4.120 -0.005 0.000 0.248 434 V C 2.364 178.514 176.094 0.094 0.000 1.055 434 V CA 1.526 63.886 62.300 0.100 0.000 1.049 434 V CB -0.540 31.349 31.823 0.110 0.000 0.662 434 V HN 0.370 nan 8.190 nan 0.000 0.455 435 L N 0.312 121.577 121.223 0.071 0.000 2.083 435 L HA -0.120 4.217 4.340 -0.005 0.000 0.209 435 L C 2.610 179.499 176.870 0.032 0.000 1.083 435 L CA 1.425 56.294 54.840 0.048 0.000 0.752 435 L CB -0.733 41.350 42.059 0.041 0.000 0.899 435 L HN 0.373 nan 8.230 nan 0.000 0.433 436 A N -0.165 122.666 122.820 0.017 0.000 2.225 436 A HA -0.150 4.167 4.320 -0.005 0.000 0.215 436 A C 2.209 179.763 177.584 -0.050 0.000 1.164 436 A CA 1.708 53.727 52.037 -0.030 0.000 0.710 436 A CB -0.764 18.210 19.000 -0.044 0.000 0.780 436 A HN 0.545 nan 8.150 nan 0.000 0.473 437 T N -2.796 111.782 114.554 0.041 0.000 3.100 437 T HA 0.024 4.371 4.350 -0.005 0.000 0.253 437 T C 0.569 175.357 174.700 0.146 0.000 1.118 437 T CA 0.305 62.478 62.100 0.121 0.000 1.058 437 T CB -0.369 68.623 68.868 0.206 0.000 0.953 437 T HN 0.320 nan 8.240 nan 0.000 0.515 438 D N 1.606 122.062 120.400 0.092 0.000 2.472 438 D HA -0.018 4.619 4.640 -0.005 0.000 0.248 438 D C 1.221 177.574 176.300 0.089 0.000 1.174 438 D CA -0.121 53.931 54.000 0.086 0.000 0.883 438 D CB 0.689 41.515 40.800 0.044 0.000 1.149 438 D HN 0.031 nan 8.370 nan 0.000 0.488 439 M N 2.733 122.413 119.600 0.133 0.000 2.213 439 M HA -0.160 4.317 4.480 -0.005 0.000 0.263 439 M C 2.105 178.487 176.300 0.138 0.000 1.062 439 M CA 0.868 56.268 55.300 0.166 0.000 1.105 439 M CB -1.302 31.394 32.600 0.161 0.000 1.385 439 M HN 0.533 nan 8.290 nan 0.000 0.417 440 S N 0.163 115.918 115.700 0.092 0.000 2.469 440 S HA -0.117 4.350 4.470 -0.005 0.000 0.238 440 S C 1.555 176.197 174.600 0.070 0.000 0.998 440 S CA 0.861 59.107 58.200 0.076 0.000 0.957 440 S CB -0.408 62.821 63.200 0.049 0.000 0.764 440 S HN 0.539 nan 8.310 nan 0.000 0.514 441 K N -0.232 120.200 120.400 0.053 0.000 2.404 441 K HA 0.138 4.455 4.320 -0.005 0.000 0.194 441 K C 1.558 178.156 176.600 -0.004 0.000 1.023 441 K CA 0.397 56.691 56.287 0.011 0.000 1.094 441 K CB -0.124 32.361 32.500 -0.025 0.000 0.841 441 K HN 0.553 nan 8.250 nan 0.000 0.523 442 H N 1.703 120.753 119.070 -0.035 0.000 2.289 442 H HA -0.123 4.430 4.556 -0.006 0.000 0.296 442 H C 1.950 177.300 175.328 0.037 0.000 1.091 442 H CA 1.978 58.024 56.048 -0.004 0.000 1.274 442 H CB 0.169 30.030 29.762 0.165 0.000 1.364 442 H HN -0.038 nan 8.280 nan 0.000 0.490 443 M N 0.365 119.950 119.600 -0.024 0.000 2.086 443 M HA -0.152 4.325 4.480 -0.005 0.000 0.261 443 M C 1.865 178.107 176.300 -0.095 0.000 1.067 443 M CA 1.291 56.546 55.300 -0.074 0.000 1.116 443 M CB -0.936 31.700 32.600 0.060 0.000 1.348 443 M HN 0.383 nan 8.290 nan 0.000 0.407 444 N N 0.641 119.308 118.700 -0.055 0.000 2.188 444 N HA -0.107 4.629 4.740 -0.005 0.000 0.184 444 N C 1.692 177.158 175.510 -0.073 0.000 1.018 444 N CA 0.817 53.838 53.050 -0.047 0.000 0.858 444 N CB -0.554 37.919 38.487 -0.024 0.000 0.989 444 N HN 0.157 nan 8.380 nan 0.000 0.426 445 L N 0.556 121.711 121.223 -0.113 0.000 2.017 445 L HA -0.065 4.272 4.340 -0.005 0.000 0.208 445 L C 2.015 178.817 176.870 -0.113 0.000 1.073 445 L CA 1.178 55.945 54.840 -0.122 0.000 0.745 445 L CB -0.828 41.114 42.059 -0.195 0.000 0.894 445 L HN 0.133 nan 8.230 nan 0.000 0.432 446 L N -0.549 120.558 121.223 -0.192 0.000 2.046 446 L HA -0.095 4.242 4.340 -0.005 0.000 0.208 446 L C 2.513 179.339 176.870 -0.073 0.000 1.077 446 L CA 2.054 56.805 54.840 -0.148 0.000 0.747 446 L CB -1.157 40.745 42.059 -0.261 0.000 0.896 446 L HN 0.260 nan 8.230 nan 0.000 0.432 447 A N -0.509 122.270 122.820 -0.068 0.000 1.892 447 A HA -0.263 4.054 4.320 -0.005 0.000 0.218 447 A C 1.968 179.538 177.584 -0.022 0.000 1.188 447 A CA 2.175 54.194 52.037 -0.031 0.000 0.631 447 A CB -0.988 17.999 19.000 -0.022 0.000 0.822 447 A HN 0.553 nan 8.150 nan 0.000 0.447 448 D N -0.747 119.637 120.400 -0.026 0.000 2.183 448 D HA -0.070 4.567 4.640 -0.005 0.000 0.203 448 D C 1.746 178.039 176.300 -0.013 0.000 0.969 448 D CA 0.903 54.893 54.000 -0.017 0.000 0.842 448 D CB -0.366 40.424 40.800 -0.016 0.000 0.957 448 D HN 0.352 nan 8.370 nan 0.000 0.484 449 L N 1.049 122.265 121.223 -0.012 0.000 2.093 449 L HA -0.111 4.226 4.340 -0.005 0.000 0.208 449 L C 1.774 178.640 176.870 -0.008 0.000 1.085 449 L CA 1.728 56.569 54.840 0.001 0.000 0.755 449 L CB -0.234 41.839 42.059 0.023 0.000 0.904 449 L HN -0.162 nan 8.230 nan 0.000 0.435 450 K N -1.226 119.169 120.400 -0.009 0.000 2.026 450 K HA -0.124 4.192 4.320 -0.005 0.000 0.208 450 K C 1.878 178.470 176.600 -0.013 0.000 1.048 450 K CA 1.922 58.204 56.287 -0.008 0.000 0.929 450 K CB -0.443 32.056 32.500 -0.001 0.000 0.713 450 K HN 0.359 nan 8.250 nan 0.000 0.439 451 T N 1.624 116.171 114.554 -0.012 0.000 2.759 451 T HA -0.186 4.161 4.350 -0.005 0.000 0.269 451 T C 1.731 176.421 174.700 -0.018 0.000 1.042 451 T CA 1.447 63.539 62.100 -0.013 0.000 1.140 451 T CB -0.107 68.755 68.868 -0.009 0.000 0.864 451 T HN 0.264 nan 8.240 nan 0.000 0.455 452 M N 0.759 120.347 119.600 -0.020 0.000 2.132 452 M HA -0.056 4.421 4.480 -0.005 0.000 0.263 452 M C 2.091 178.367 176.300 -0.041 0.000 1.065 452 M CA 1.329 56.613 55.300 -0.027 0.000 1.122 452 M CB -0.197 32.389 32.600 -0.024 0.000 1.365 452 M HN 0.042 nan 8.290 nan 0.000 0.411 453 V N 0.925 120.812 119.914 -0.044 0.000 2.490 453 V HA -0.251 3.866 4.120 -0.005 0.000 0.250 453 V C 1.953 178.017 176.094 -0.050 0.000 1.061 453 V CA 2.035 64.299 62.300 -0.059 0.000 1.064 453 V CB -0.818 30.970 31.823 -0.058 0.000 0.670 453 V HN 0.548 nan 8.190 nan 0.000 0.461 454 E N -0.028 120.150 120.200 -0.037 0.000 2.051 454 E HA -0.175 4.172 4.350 -0.005 0.000 0.192 454 E C 2.127 178.706 176.600 -0.034 0.000 0.991 454 E CA 1.803 58.184 56.400 -0.032 0.000 0.799 454 E CB -0.293 29.393 29.700 -0.023 0.000 0.748 454 E HN 0.534 nan 8.360 nan 0.000 0.449 455 T N 1.198 115.733 114.554 -0.032 0.000 3.118 455 T HA -0.061 4.286 4.350 -0.005 0.000 0.260 455 T C 0.644 175.320 174.700 -0.039 0.000 1.139 455 T CA 0.064 62.145 62.100 -0.031 0.000 1.085 455 T CB -0.121 68.732 68.868 -0.025 0.000 0.934 455 T HN 0.066 nan 8.240 nan 0.000 0.518 456 K N 2.649 123.019 120.400 -0.049 0.000 2.476 456 K HA -0.106 4.211 4.320 -0.005 0.000 0.273 456 K C -0.554 176.012 176.600 -0.057 0.000 1.056 456 K CA 0.841 57.091 56.287 -0.061 0.000 1.150 456 K CB 0.205 32.661 32.500 -0.074 0.000 0.838 456 K HN 0.237 nan 8.250 nan 0.000 0.486 457 K N 3.187 123.552 120.400 -0.058 0.000 2.206 457 K HA 0.414 4.730 4.320 -0.005 0.000 0.264 457 K C -1.114 175.448 176.600 -0.063 0.000 0.967 457 K CA -0.923 55.332 56.287 -0.054 0.000 0.844 457 K CB 2.284 34.756 32.500 -0.047 0.000 1.099 457 K HN 0.264 nan 8.250 nan 0.000 0.441 458 V N 1.686 121.566 119.914 -0.058 0.000 2.876 458 V HA 0.284 4.401 4.120 -0.005 0.000 0.312 458 V C -0.061 176.002 176.094 -0.051 0.000 1.085 458 V CA -0.510 61.753 62.300 -0.061 0.000 0.945 458 V CB 2.392 34.180 31.823 -0.059 0.000 1.017 458 V HN 0.886 nan 8.190 nan 0.000 0.428 459 T N 2.105 116.627 114.554 -0.053 0.000 2.732 459 T HA 0.168 4.515 4.350 -0.005 0.000 0.287 459 T C 1.455 176.133 174.700 -0.037 0.000 0.993 459 T CA 0.471 62.544 62.100 -0.045 0.000 0.966 459 T CB 1.035 69.874 68.868 -0.048 0.000 1.047 459 T HN 0.916 nan 8.240 nan 0.000 0.527 460 S N 0.965 116.646 115.700 -0.031 0.000 2.359 460 S HA -0.139 4.328 4.470 -0.005 0.000 0.224 460 S C 2.355 176.939 174.600 -0.026 0.000 1.035 460 S CA 1.529 59.713 58.200 -0.026 0.000 1.018 460 S CB -0.918 62.268 63.200 -0.023 0.000 0.876 460 S HN 0.733 nan 8.310 nan 0.000 0.448 461 S N 0.730 116.414 115.700 -0.028 0.000 2.387 461 S HA -0.028 4.439 4.470 -0.005 0.000 0.230 461 S C 1.662 176.244 174.600 -0.029 0.000 1.035 461 S CA 1.933 60.117 58.200 -0.027 0.000 1.014 461 S CB -0.757 62.425 63.200 -0.030 0.000 0.836 461 S HN 1.116 nan 8.310 nan 0.000 0.466 462 G N -1.010 107.769 108.800 -0.035 0.000 2.192 462 G HA2 -0.181 3.776 3.960 -0.005 0.000 0.193 462 G HA3 -0.181 3.776 3.960 -0.005 0.000 0.193 462 G C 0.083 174.952 174.900 -0.052 0.000 0.999 462 G CA 0.004 45.082 45.100 -0.037 0.000 0.659 462 G HN 0.605 nan 8.290 nan 0.000 0.503 463 V N 1.802 121.682 119.914 -0.056 0.000 2.811 463 V HA 0.489 4.606 4.120 -0.005 0.000 0.302 463 V C 1.205 177.245 176.094 -0.090 0.000 1.063 463 V CA -0.406 61.850 62.300 -0.073 0.000 1.088 463 V CB 1.469 33.250 31.823 -0.069 0.000 0.982 463 V HN 0.385 nan 8.190 nan 0.000 0.485 464 L N 4.193 125.347 121.223 -0.115 0.000 2.439 464 L HA 0.342 4.679 4.340 -0.005 0.000 0.269 464 L C -0.344 176.445 176.870 -0.136 0.000 1.179 464 L CA 0.230 54.992 54.840 -0.131 0.000 0.828 464 L CB 1.027 42.989 42.059 -0.162 0.000 1.106 464 L HN 0.593 nan 8.230 nan 0.000 0.467 465 L N 5.874 127.027 121.223 -0.116 0.000 2.342 465 L HA 0.522 4.859 4.340 -0.005 0.000 0.276 465 L C -1.452 175.358 176.870 -0.100 0.000 0.997 465 L CA -0.139 54.639 54.840 -0.104 0.000 0.838 465 L CB 0.896 42.909 42.059 -0.075 0.000 1.224 465 L HN 0.440 nan 8.230 nan 0.000 0.416 466 L N 5.386 126.540 121.223 -0.115 0.000 2.353 466 L HA 0.410 4.747 4.340 -0.005 0.000 0.270 466 L C 0.248 177.083 176.870 -0.058 0.000 1.003 466 L CA -0.549 54.235 54.840 -0.093 0.000 0.862 466 L CB 1.475 43.455 42.059 -0.132 0.000 1.221 466 L HN 0.490 nan 8.230 nan 0.000 0.430 467 D N 1.172 121.554 120.400 -0.031 0.000 2.077 467 D HA -0.080 4.557 4.640 -0.005 0.000 0.196 467 D C 0.730 177.038 176.300 0.014 0.000 0.986 467 D CA 1.515 55.509 54.000 -0.011 0.000 0.829 467 D CB 0.264 41.061 40.800 -0.006 0.000 0.983 467 D HN 0.588 nan 8.370 nan 0.000 0.453 468 N N -1.154 117.564 118.700 0.030 0.000 2.531 468 N HA -0.008 4.729 4.740 -0.005 0.000 0.290 468 N C 0.557 176.130 175.510 0.105 0.000 1.257 468 N CA -0.651 52.443 53.050 0.073 0.000 0.863 468 N CB 0.373 38.903 38.487 0.072 0.000 1.320 468 N HN -0.003 nan 8.380 nan 0.000 0.538 469 Y N 0.479 120.801 120.300 0.035 0.000 2.151 469 Y HA -0.236 4.311 4.550 -0.005 0.000 0.284 469 Y C 2.650 178.581 175.900 0.052 0.000 1.166 469 Y CA 2.584 60.714 58.100 0.049 0.000 1.163 469 Y CB -0.432 38.049 38.460 0.035 0.000 0.974 469 Y HN 0.648 nan 8.280 nan 0.000 0.511 470 S N -0.241 115.526 115.700 0.113 0.000 2.359 470 S HA -0.213 4.254 4.470 -0.005 0.000 0.224 470 S C 1.702 176.279 174.600 -0.039 0.000 1.035 470 S CA 1.937 60.159 58.200 0.038 0.000 1.018 470 S CB -0.492 62.756 63.200 0.081 0.000 0.876 470 S HN 0.620 nan 8.310 nan 0.000 0.448 471 D N 0.572 120.962 120.400 -0.016 0.000 2.123 471 D HA 0.008 4.644 4.640 -0.005 0.000 0.200 471 D C 2.337 178.633 176.300 -0.007 0.000 0.976 471 D CA 0.880 54.872 54.000 -0.014 0.000 0.831 471 D CB -0.274 40.521 40.800 -0.010 0.000 0.974 471 D HN 0.408 nan 8.370 nan 0.000 0.469 472 R N 0.004 120.496 120.500 -0.014 0.000 2.073 472 R HA -0.064 4.273 4.340 -0.005 0.000 0.234 472 R C 2.223 178.536 176.300 0.022 0.000 1.134 472 R CA 0.664 56.825 56.100 0.103 0.000 0.952 472 R CB -0.330 30.044 30.300 0.123 0.000 0.850 472 R HN 0.122 nan 8.270 nan 0.000 0.433 473 I N 1.220 121.628 120.570 -0.269 0.000 2.439 473 I HA -0.222 3.944 4.170 -0.005 0.000 0.251 473 I C 2.411 178.448 176.117 -0.134 0.000 1.139 473 I CA 1.384 62.491 61.300 -0.321 0.000 1.438 473 I CB -0.278 37.321 38.000 -0.668 0.000 1.085 473 I HN 0.167 nan 8.210 nan 0.000 0.427 474 Q N -0.243 119.507 119.800 -0.084 0.000 2.084 474 Q HA -0.184 4.153 4.340 -0.005 0.000 0.202 474 Q C 2.159 178.184 176.000 0.042 0.000 0.978 474 Q CA 2.414 58.207 55.803 -0.018 0.000 0.844 474 Q CB -0.047 28.686 28.738 -0.008 0.000 0.898 474 Q HN 0.407 nan 8.270 nan 0.000 0.426 475 V N 0.983 120.952 119.914 0.093 0.000 2.343 475 V HA -0.271 3.846 4.120 -0.005 0.000 0.247 475 V C 2.323 178.529 176.094 0.186 0.000 1.051 475 V CA 1.534 63.961 62.300 0.211 0.000 1.036 475 V CB -0.522 31.481 31.823 0.300 0.000 0.654 475 V HN 0.399 nan 8.190 nan 0.000 0.451 476 L N -0.680 120.563 121.223 0.032 0.000 2.056 476 L HA -0.222 4.114 4.340 -0.005 0.000 0.207 476 L C 2.693 179.525 176.870 -0.064 0.000 1.078 476 L CA 1.587 56.362 54.840 -0.108 0.000 0.749 476 L CB -0.608 41.306 42.059 -0.241 0.000 0.901 476 L HN 0.353 nan 8.230 nan 0.000 0.433 477 Q N -0.174 119.604 119.800 -0.038 0.000 2.061 477 Q HA -0.199 4.138 4.340 -0.005 0.000 0.204 477 Q C 2.072 178.064 176.000 -0.014 0.000 0.984 477 Q CA 1.554 57.340 55.803 -0.030 0.000 0.846 477 Q CB -0.109 28.611 28.738 -0.029 0.000 0.902 477 Q HN 0.508 nan 8.270 nan 0.000 0.421 478 N N 0.201 118.913 118.700 0.021 0.000 2.216 478 N HA -0.125 4.612 4.740 -0.005 0.000 0.183 478 N C 1.744 177.148 175.510 -0.177 0.000 1.017 478 N CA 0.879 53.947 53.050 0.029 0.000 0.861 478 N CB -0.115 38.459 38.487 0.145 0.000 0.986 478 N HN 0.289 nan 8.380 nan 0.000 0.428 479 M N 0.873 120.346 119.600 -0.211 0.000 2.080 479 M HA -0.142 4.335 4.480 -0.005 0.000 0.260 479 M C 1.797 177.869 176.300 -0.380 0.000 1.068 479 M CA 1.482 56.465 55.300 -0.528 0.000 1.109 479 M CB 0.048 32.524 32.600 -0.206 0.000 1.342 479 M HN -0.139 nan 8.290 nan 0.000 0.405 480 V N -0.383 119.409 119.914 -0.203 0.000 2.453 480 V HA -0.252 3.865 4.120 -0.005 0.000 0.247 480 V C 2.313 178.322 176.094 -0.141 0.000 1.048 480 V CA 2.134 64.330 62.300 -0.172 0.000 1.049 480 V CB -1.188 30.554 31.823 -0.136 0.000 0.672 480 V HN 0.594 nan 8.190 nan 0.000 0.457 481 H N -0.192 118.763 119.070 -0.192 0.000 2.352 481 H HA -0.202 4.351 4.556 -0.005 0.000 0.299 481 H C 2.265 177.483 175.328 -0.185 0.000 1.097 481 H CA 2.294 58.262 56.048 -0.133 0.000 1.311 481 H CB -0.618 29.097 29.762 -0.078 0.000 1.377 481 H HN 0.411 nan 8.280 nan 0.000 0.504 482 C N 0.342 119.376 119.300 -0.443 0.000 2.429 482 C HA -0.043 4.414 4.460 -0.005 0.000 0.277 482 C C 3.118 177.993 174.990 -0.191 0.000 1.262 482 C CA 1.000 59.608 59.018 -0.683 0.000 1.733 482 C CB -1.391 25.513 27.740 -1.394 0.000 2.010 482 C HN 0.783 nan 8.230 nan 0.000 0.483 483 A N 0.344 123.067 122.820 -0.162 0.000 1.908 483 A HA -0.251 4.065 4.320 -0.005 0.000 0.218 483 A C 1.892 179.432 177.584 -0.074 0.000 1.181 483 A CA 2.350 54.368 52.037 -0.032 0.000 0.627 483 A CB -0.754 18.180 19.000 -0.109 0.000 0.818 483 A HN 0.546 nan 8.150 nan 0.000 0.445 484 D N -0.291 120.041 120.400 -0.114 0.000 2.149 484 D HA -0.078 4.558 4.640 -0.005 0.000 0.198 484 D C 1.043 177.384 176.300 0.068 0.000 0.990 484 D CA 0.921 54.917 54.000 -0.006 0.000 0.839 484 D CB -0.130 40.689 40.800 0.032 0.000 0.948 484 D HN 0.395 nan 8.370 nan 0.000 0.460 485 L N 0.413 121.633 121.223 -0.004 0.000 3.036 485 L HA 0.199 4.536 4.340 -0.005 0.000 0.237 485 L C 1.233 178.238 176.870 0.224 0.000 1.319 485 L CA -0.085 54.795 54.840 0.067 0.000 1.112 485 L CB 0.240 42.245 42.059 -0.091 0.000 1.480 485 L HN -0.005 nan 8.230 nan 0.000 0.506 486 S N -3.316 112.481 115.700 0.162 0.000 2.524 486 S HA 0.017 4.484 4.470 -0.005 0.000 0.215 486 S C 1.190 175.717 174.600 -0.121 0.000 0.986 486 S CA -0.205 58.094 58.200 0.165 0.000 0.911 486 S CB -0.151 63.187 63.200 0.230 0.000 0.805 486 S HN 0.500 nan 8.310 nan 0.000 0.501 487 N N 2.977 121.584 118.700 -0.156 0.000 2.104 487 N HA -0.046 4.691 4.740 -0.005 0.000 0.190 487 N C -1.337 173.966 175.510 -0.344 0.000 1.024 487 N CA 1.521 54.470 53.050 -0.170 0.000 0.853 487 N CB -0.781 37.689 38.487 -0.029 0.000 1.008 487 N HN 0.432 nan 8.380 nan 0.000 0.424 488 P HA -0.051 nan 4.420 nan 0.000 0.233 488 P C 0.922 177.837 177.300 -0.643 0.000 1.167 488 P CA 1.131 63.434 63.100 -1.329 0.000 0.770 488 P CB -0.028 31.152 31.700 -0.867 0.000 0.837 489 T N -4.749 109.553 114.554 -0.420 0.000 3.107 489 T HA 0.139 4.486 4.350 -0.005 0.000 0.249 489 T C 0.785 175.479 174.700 -0.011 0.000 1.096 489 T CA -0.022 61.909 62.100 -0.282 0.000 1.012 489 T CB -0.330 68.215 68.868 -0.538 0.000 0.977 489 T HN -0.159 nan 8.240 nan 0.000 0.527 490 K N 2.137 122.495 120.400 -0.070 0.000 2.098 490 K HA 0.469 4.786 4.320 -0.005 0.000 0.258 490 K C -2.845 173.795 176.600 0.068 0.000 0.973 490 K CA -2.791 53.487 56.287 -0.015 0.000 0.898 490 K CB 0.856 33.327 32.500 -0.049 0.000 1.057 490 K HN 0.014 nan 8.250 nan 0.000 0.447 491 P HA -0.130 nan 4.420 nan 0.000 0.263 491 P C 0.862 178.205 177.300 0.071 0.000 1.168 491 P CA 0.081 63.221 63.100 0.067 0.000 0.759 491 P CB 0.364 32.106 31.700 0.070 0.000 0.782 492 L N 3.858 125.082 121.223 0.002 0.000 2.127 492 L HA -0.222 4.115 4.340 -0.005 0.000 0.211 492 L C 2.168 178.954 176.870 -0.140 0.000 1.089 492 L CA 1.804 56.597 54.840 -0.078 0.000 0.757 492 L CB -1.126 40.724 42.059 -0.348 0.000 0.899 492 L HN 0.423 nan 8.230 nan 0.000 0.434 493 Q N -0.396 119.328 119.800 -0.127 0.000 2.224 493 Q HA -0.191 4.146 4.340 -0.005 0.000 0.203 493 Q C 2.026 177.970 176.000 -0.093 0.000 0.970 493 Q CA 2.008 57.724 55.803 -0.145 0.000 0.865 493 Q CB -0.748 27.909 28.738 -0.135 0.000 0.922 493 Q HN 0.612 nan 8.270 nan 0.000 0.445 494 L N -0.402 120.841 121.223 0.034 0.000 2.049 494 L HA -0.110 4.227 4.340 -0.005 0.000 0.203 494 L C 2.650 179.656 176.870 0.226 0.000 1.074 494 L CA 1.249 56.166 54.840 0.129 0.000 0.749 494 L CB -0.945 41.271 42.059 0.262 0.000 0.907 494 L HN 0.082 nan 8.230 nan 0.000 0.439 495 Y N 1.721 122.143 120.300 0.203 0.000 2.102 495 Y HA -0.315 4.231 4.550 -0.005 0.000 0.280 495 Y C 2.733 178.769 175.900 0.227 0.000 1.178 495 Y CA 1.594 59.876 58.100 0.304 0.000 1.146 495 Y CB -0.537 38.048 38.460 0.209 0.000 0.968 495 Y HN 0.048 nan 8.280 nan 0.000 0.504 496 R N -0.244 120.251 120.500 -0.008 0.000 2.096 496 R HA -0.204 4.133 4.340 -0.005 0.000 0.235 496 R C 2.325 178.566 176.300 -0.100 0.000 1.127 496 R CA 1.792 57.821 56.100 -0.118 0.000 0.968 496 R CB -0.372 29.793 30.300 -0.224 0.000 0.861 496 R HN 0.540 nan 8.270 nan 0.000 0.440 497 Q N -0.703 118.964 119.800 -0.222 0.000 2.084 497 Q HA -0.181 4.156 4.340 -0.005 0.000 0.202 497 Q C 1.825 177.681 176.000 -0.240 0.000 0.978 497 Q CA 1.559 57.099 55.803 -0.439 0.000 0.844 497 Q CB -0.114 28.010 28.738 -1.022 0.000 0.898 497 Q HN 0.468 nan 8.270 nan 0.000 0.426 498 W N 0.336 121.707 121.300 0.117 0.000 2.358 498 W HA -0.157 4.500 4.660 -0.005 0.000 0.303 498 W C 2.462 179.060 176.519 0.131 0.000 1.208 498 W CA 1.040 58.540 57.345 0.258 0.000 1.274 498 W CB -0.318 29.375 29.460 0.387 0.000 1.138 498 W HN 0.080 nan 8.180 nan 0.000 0.515 499 T N 0.220 114.947 114.554 0.288 0.000 2.652 499 T HA -0.218 4.129 4.350 -0.005 0.000 0.267 499 T C 1.059 175.729 174.700 -0.051 0.000 1.039 499 T CA 1.854 63.981 62.100 0.045 0.000 1.153 499 T CB -0.617 68.237 68.868 -0.023 0.000 0.863 499 T HN 0.025 nan 8.240 nan 0.000 0.428 500 D N 0.772 121.153 120.400 -0.032 0.000 2.158 500 D HA -0.075 4.562 4.640 -0.005 0.000 0.197 500 D C 2.372 178.617 176.300 -0.092 0.000 0.995 500 D CA 1.078 55.036 54.000 -0.070 0.000 0.846 500 D CB -0.220 40.526 40.800 -0.091 0.000 0.941 500 D HN 0.340 nan 8.370 nan 0.000 0.456 501 R N -0.348 120.133 120.500 -0.031 0.000 2.062 501 R HA -0.003 4.334 4.340 -0.005 0.000 0.229 501 R C 2.317 178.569 176.300 -0.080 0.000 1.128 501 R CA 0.397 56.505 56.100 0.014 0.000 0.960 501 R CB -0.315 30.088 30.300 0.171 0.000 0.855 501 R HN 0.115 nan 8.270 nan 0.000 0.432 502 I N 0.647 121.093 120.570 -0.206 0.000 2.286 502 I HA -0.235 3.932 4.170 -0.005 0.000 0.248 502 I C 1.806 177.400 176.117 -0.871 0.000 1.115 502 I CA 1.463 62.318 61.300 -0.742 0.000 1.392 502 I CB 0.036 37.314 38.000 -1.204 0.000 1.065 502 I HN 0.122 nan 8.210 nan 0.000 0.418 503 M N -0.406 118.813 119.600 -0.634 0.000 2.175 503 M HA -0.174 4.303 4.480 -0.005 0.000 0.264 503 M C 2.216 178.087 176.300 -0.714 0.000 1.063 503 M CA 1.424 56.254 55.300 -0.783 0.000 1.119 503 M CB -1.512 30.691 32.600 -0.663 0.000 1.377 503 M HN 0.365 nan 8.290 nan 0.000 0.415 504 E N 0.403 120.406 120.200 -0.329 0.000 2.085 504 E HA -0.248 4.099 4.350 -0.005 0.000 0.194 504 E C 1.963 178.528 176.600 -0.059 0.000 0.994 504 E CA 1.507 57.846 56.400 -0.101 0.000 0.801 504 E CB 0.044 29.723 29.700 -0.036 0.000 0.743 504 E HN 0.603 nan 8.360 nan 0.000 0.453 505 E N -0.768 119.360 120.200 -0.119 0.000 2.072 505 E HA -0.161 4.186 4.350 -0.005 0.000 0.190 505 E C 1.851 178.525 176.600 0.123 0.000 0.982 505 E CA 0.804 57.200 56.400 -0.007 0.000 0.803 505 E CB -0.076 29.607 29.700 -0.029 0.000 0.755 505 E HN 0.232 nan 8.360 nan 0.000 0.453 506 F N 0.224 120.073 119.950 -0.168 0.000 2.102 506 F HA -0.152 4.372 4.527 -0.006 0.000 0.298 506 F C 2.100 177.898 175.800 -0.004 0.000 1.105 506 F CA 0.835 58.748 58.000 -0.146 0.000 1.239 506 F CB -0.976 37.861 39.000 -0.273 0.000 0.991 506 F HN 0.118 nan 8.300 nan 0.000 0.474 507 F N 0.398 120.434 119.950 0.144 0.000 2.234 507 F HA -0.113 4.411 4.527 -0.005 0.000 0.299 507 F C 2.404 178.213 175.800 0.015 0.000 1.087 507 F CA 0.719 58.744 58.000 0.041 0.000 1.340 507 F CB -1.321 37.678 39.000 -0.001 0.000 1.031 507 F HN -0.061 nan 8.300 nan 0.000 0.500 508 R N -0.063 120.555 120.500 0.197 0.000 2.081 508 R HA -0.193 4.143 4.340 -0.005 0.000 0.235 508 R C 2.201 178.529 176.300 0.046 0.000 1.131 508 R CA 1.458 57.619 56.100 0.101 0.000 0.960 508 R CB -0.602 29.739 30.300 0.070 0.000 0.856 508 R HN 0.336 nan 8.270 nan 0.000 0.436 509 Q N 0.034 119.848 119.800 0.024 0.000 2.096 509 Q HA -0.150 4.187 4.340 -0.005 0.000 0.204 509 Q C 2.036 178.031 176.000 -0.009 0.000 0.982 509 Q CA 1.905 57.651 55.803 -0.095 0.000 0.850 509 Q CB -0.274 28.392 28.738 -0.121 0.000 0.901 509 Q HN 0.449 nan 8.270 nan 0.000 0.422 510 G N 0.406 109.248 108.800 0.069 0.000 2.422 510 G HA2 -0.270 3.687 3.960 -0.005 0.000 0.218 510 G HA3 -0.270 3.687 3.960 -0.005 0.000 0.218 510 G C 0.908 175.854 174.900 0.076 0.000 1.146 510 G CA 1.047 46.197 45.100 0.085 0.000 0.769 510 G HN 0.390 nan 8.290 nan 0.000 0.547 511 D N 0.412 120.852 120.400 0.067 0.000 2.144 511 D HA -0.043 4.594 4.640 -0.005 0.000 0.199 511 D C 2.699 179.046 176.300 0.078 0.000 0.984 511 D CA 0.604 54.640 54.000 0.059 0.000 0.834 511 D CB -0.193 40.636 40.800 0.048 0.000 0.955 511 D HN 0.284 nan 8.370 nan 0.000 0.465 512 R N 0.580 121.128 120.500 0.081 0.000 2.075 512 R HA -0.050 4.287 4.340 -0.005 0.000 0.232 512 R C 2.247 178.674 176.300 0.212 0.000 1.126 512 R CA 0.915 57.093 56.100 0.129 0.000 0.963 512 R CB -0.143 30.205 30.300 0.081 0.000 0.858 512 R HN 0.291 nan 8.270 nan 0.000 0.435 513 E N 0.346 120.686 120.200 0.232 0.000 2.058 513 E HA -0.233 4.114 4.350 -0.005 0.000 0.194 513 E C 2.124 178.801 176.600 0.128 0.000 0.997 513 E CA 1.132 57.666 56.400 0.223 0.000 0.801 513 E CB -0.099 29.719 29.700 0.197 0.000 0.746 513 E HN 0.206 nan 8.360 nan 0.000 0.450 514 R N 1.138 121.701 120.500 0.104 0.000 2.080 514 R HA -0.207 4.130 4.340 -0.005 0.000 0.236 514 R C 2.364 178.707 176.300 0.072 0.000 1.137 514 R CA 1.989 58.138 56.100 0.080 0.000 0.943 514 R CB -0.194 30.155 30.300 0.082 0.000 0.846 514 R HN 0.301 nan 8.270 nan 0.000 0.431 515 E N -0.115 120.132 120.200 0.078 0.000 2.265 515 E HA -0.210 4.137 4.350 -0.005 0.000 0.196 515 E C 1.620 178.256 176.600 0.060 0.000 0.996 515 E CA 1.010 57.450 56.400 0.065 0.000 0.832 515 E CB -0.105 29.635 29.700 0.067 0.000 0.756 515 E HN 0.319 nan 8.360 nan 0.000 0.491 516 R N -0.135 120.409 120.500 0.073 0.000 2.310 516 R HA 0.125 4.462 4.340 -0.005 0.000 0.202 516 R C 1.043 177.362 176.300 0.031 0.000 0.933 516 R CA 0.514 56.645 56.100 0.052 0.000 1.054 516 R CB 0.451 30.788 30.300 0.060 0.000 0.985 516 R HN 0.384 nan 8.270 nan 0.000 0.489 517 G N 1.081 109.903 108.800 0.037 0.000 2.143 517 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.248 517 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.248 517 G C 0.090 175.002 174.900 0.020 0.000 0.991 517 G CA 0.108 45.223 45.100 0.025 0.000 0.689 517 G HN 0.162 nan 8.290 nan 0.000 0.522 518 M N 0.151 119.770 119.600 0.031 0.000 2.291 518 M HA 0.380 4.857 4.480 -0.005 0.000 0.324 518 M C 0.752 177.073 176.300 0.036 0.000 1.148 518 M CA -0.491 54.822 55.300 0.023 0.000 1.104 518 M CB 0.830 33.446 32.600 0.026 0.000 1.483 518 M HN 0.280 nan 8.290 nan 0.000 0.467 519 E N 1.846 122.061 120.200 0.025 0.000 2.465 519 E HA 0.044 4.391 4.350 -0.005 0.000 0.260 519 E C -1.140 175.485 176.600 0.043 0.000 0.980 519 E CA -0.044 56.373 56.400 0.028 0.000 0.927 519 E CB 0.485 30.195 29.700 0.016 0.000 0.934 519 E HN 0.433 nan 8.360 nan 0.000 0.459 520 I N 3.757 124.353 120.570 0.043 0.000 2.441 520 I HA 0.010 4.177 4.170 -0.005 0.000 0.287 520 I C 0.626 176.759 176.117 0.027 0.000 1.049 520 I CA -0.266 61.063 61.300 0.049 0.000 1.381 520 I CB 1.282 39.313 38.000 0.052 0.000 1.409 520 I HN 0.447 nan 8.210 nan 0.000 0.523 521 S N 7.303 123.012 115.700 0.015 0.000 2.579 521 S HA 0.142 4.609 4.470 -0.005 0.000 0.275 521 S C -2.153 172.410 174.600 -0.062 0.000 1.345 521 S CA -0.822 57.357 58.200 -0.034 0.000 1.031 521 S CB 0.189 63.345 63.200 -0.074 0.000 0.892 521 S HN 0.405 nan 8.310 nan 0.000 0.529 522 P HA 0.095 nan 4.420 nan 0.000 0.262 522 P C 0.297 177.524 177.300 -0.122 0.000 1.182 522 P CA 0.342 63.397 63.100 -0.075 0.000 0.761 522 P CB 0.169 31.824 31.700 -0.076 0.000 0.795 523 M N 1.146 120.731 119.600 -0.026 0.000 2.939 523 M HA -0.205 4.271 4.480 -0.005 0.000 0.194 523 M C 0.273 176.651 176.300 0.131 0.000 0.617 523 M CA 0.945 56.270 55.300 0.043 0.000 0.734 523 M CB -2.107 30.494 32.600 0.001 0.000 2.637 523 M HN 0.389 nan 8.290 nan 0.000 0.316 524 C N -0.133 119.220 119.300 0.090 0.000 2.974 524 C HA 0.322 4.779 4.460 -0.005 0.000 0.282 524 C C 0.794 175.950 174.990 0.277 0.000 1.292 524 C CA -0.363 58.775 59.018 0.200 0.000 1.710 524 C CB -0.421 27.334 27.740 0.025 0.000 2.036 524 C HN 0.525 nan 8.230 nan 0.000 0.629 525 D N 1.553 122.065 120.400 0.186 0.000 2.443 525 D HA 0.107 4.744 4.640 -0.005 0.000 0.221 525 D C 1.277 177.437 176.300 -0.234 0.000 1.097 525 D CA -0.065 53.940 54.000 0.007 0.000 0.865 525 D CB 0.759 41.576 40.800 0.028 0.000 1.034 525 D HN 0.472 nan 8.370 nan 0.000 0.511 526 K N 3.172 123.162 120.400 -0.683 0.000 2.280 526 K HA -0.142 4.175 4.320 -0.005 0.000 0.202 526 K C 0.634 176.820 176.600 -0.691 0.000 1.047 526 K CA 0.957 56.478 56.287 -1.275 0.000 0.942 526 K CB -0.039 31.645 32.500 -1.360 0.000 0.739 526 K HN 0.407 nan 8.250 nan 0.000 0.457 527 H N 0.669 119.596 119.070 -0.238 0.000 2.548 527 H HA 0.157 4.710 4.556 -0.005 0.000 0.268 527 H C 0.050 175.329 175.328 -0.082 0.000 0.975 527 H CA 0.378 56.347 56.048 -0.132 0.000 1.195 527 H CB 0.288 29.999 29.762 -0.086 0.000 1.397 527 H HN 0.264 nan 8.280 nan 0.000 0.572 528 N N 0.670 119.376 118.700 0.009 0.000 2.703 528 N HA 0.348 5.085 4.740 -0.005 0.000 0.283 528 N C -0.866 174.670 175.510 0.043 0.000 1.851 528 N CA -0.012 53.058 53.050 0.033 0.000 0.826 528 N CB 1.528 40.043 38.487 0.046 0.000 1.239 528 N HN 0.105 nan 8.380 nan 0.000 0.495 529 A N -0.088 122.757 122.820 0.041 0.000 2.337 529 A HA 0.788 5.105 4.320 -0.005 0.000 0.331 529 A C -0.003 177.649 177.584 0.114 0.000 1.137 529 A CA -0.496 51.617 52.037 0.126 0.000 0.807 529 A CB 1.060 20.194 19.000 0.223 0.000 1.250 529 A HN 0.100 nan 8.150 nan 0.000 0.468 530 S N 1.275 117.053 115.700 0.129 0.000 2.204 530 S HA 0.214 4.681 4.470 -0.005 0.000 0.147 530 S C 0.971 175.641 174.600 0.116 0.000 1.711 530 S CA -0.457 57.807 58.200 0.107 0.000 1.274 530 S CB 0.648 63.899 63.200 0.086 0.000 1.257 530 S HN 0.524 nan 8.310 nan 0.000 0.404 531 V N 1.823 121.819 119.914 0.138 0.000 2.252 531 V HA -0.253 3.864 4.120 -0.005 0.000 0.249 531 V C 2.228 178.381 176.094 0.098 0.000 1.056 531 V CA 2.089 64.459 62.300 0.117 0.000 1.022 531 V CB -0.459 31.448 31.823 0.141 0.000 0.641 531 V HN 0.535 nan 8.190 nan 0.000 0.445 532 E N 0.139 120.433 120.200 0.157 0.000 2.047 532 E HA -0.173 4.173 4.350 -0.005 0.000 0.191 532 E C 2.214 178.905 176.600 0.152 0.000 0.987 532 E CA 1.176 57.716 56.400 0.234 0.000 0.799 532 E CB -0.328 29.504 29.700 0.219 0.000 0.752 532 E HN 0.557 nan 8.360 nan 0.000 0.449 533 K N 0.351 120.821 120.400 0.117 0.000 2.063 533 K HA -0.060 4.257 4.320 -0.005 0.000 0.208 533 K C 2.333 179.000 176.600 0.112 0.000 1.048 533 K CA 1.402 57.754 56.287 0.109 0.000 0.928 533 K CB -0.167 32.389 32.500 0.093 0.000 0.713 533 K HN -0.042 nan 8.250 nan 0.000 0.442 534 S N 0.991 116.749 115.700 0.095 0.000 2.382 534 S HA -0.139 4.328 4.470 -0.005 0.000 0.228 534 S C 1.887 176.555 174.600 0.112 0.000 1.027 534 S CA 1.050 59.308 58.200 0.096 0.000 0.991 534 S CB -0.120 63.121 63.200 0.069 0.000 0.823 534 S HN 0.256 nan 8.310 nan 0.000 0.469 535 Q N 0.735 120.554 119.800 0.033 0.000 2.079 535 Q HA -0.007 4.330 4.340 -0.005 0.000 0.200 535 Q C 2.448 178.531 176.000 0.138 0.000 0.974 535 Q CA 0.969 56.782 55.803 0.017 0.000 0.840 535 Q CB -0.836 27.601 28.738 -0.502 0.000 0.898 535 Q HN 0.441 nan 8.270 nan 0.000 0.430 536 V N 0.353 120.343 119.914 0.127 0.000 2.343 536 V HA -0.205 3.912 4.120 -0.005 0.000 0.247 536 V C 2.307 178.498 176.094 0.161 0.000 1.051 536 V CA 1.939 64.329 62.300 0.150 0.000 1.036 536 V CB -1.250 30.657 31.823 0.141 0.000 0.654 536 V HN 0.430 nan 8.190 nan 0.000 0.451 537 G N -0.699 108.228 108.800 0.212 0.000 2.421 537 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.216 537 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.216 537 G C 1.527 176.654 174.900 0.378 0.000 1.171 537 G CA 0.971 46.265 45.100 0.323 0.000 0.775 537 G HN 0.423 nan 8.290 nan 0.000 0.543 538 F N 1.800 121.835 119.950 0.142 0.000 2.065 538 F HA -0.122 4.402 4.527 -0.005 0.000 0.298 538 F C 2.505 178.376 175.800 0.118 0.000 1.112 538 F CA 1.188 59.257 58.000 0.115 0.000 1.212 538 F CB -0.565 38.475 39.000 0.066 0.000 0.975 538 F HN 0.138 nan 8.300 nan 0.000 0.476 539 I N -0.072 120.504 120.570 0.010 0.000 2.179 539 I HA -0.298 3.868 4.170 -0.005 0.000 0.242 539 I C 2.131 178.239 176.117 -0.014 0.000 1.088 539 I CA 1.639 62.885 61.300 -0.089 0.000 1.357 539 I CB -0.649 37.360 38.000 0.015 0.000 1.051 539 I HN 0.038 nan 8.210 nan 0.000 0.409 540 D N 0.038 120.419 120.400 -0.031 0.000 2.117 540 D HA -0.185 4.452 4.640 -0.005 0.000 0.197 540 D C 1.952 178.096 176.300 -0.261 0.000 0.987 540 D CA 1.779 55.653 54.000 -0.210 0.000 0.829 540 D CB -0.160 40.415 40.800 -0.375 0.000 0.961 540 D HN 0.432 nan 8.370 nan 0.000 0.460 541 Y N -0.786 119.570 120.300 0.095 0.000 2.507 541 Y HA 0.276 4.823 4.550 -0.005 0.000 0.263 541 Y C 2.083 178.060 175.900 0.128 0.000 1.093 541 Y CA 0.058 58.227 58.100 0.114 0.000 1.285 541 Y CB 0.778 39.309 38.460 0.117 0.000 1.115 541 Y HN -0.104 nan 8.280 nan 0.000 0.533 542 I N -2.428 118.258 120.570 0.192 0.000 3.650 542 I HA -0.061 4.106 4.170 -0.005 0.000 0.261 542 I C 1.671 177.790 176.117 0.005 0.000 1.154 542 I CA 0.266 61.617 61.300 0.084 0.000 1.418 542 I CB -0.194 37.824 38.000 0.030 0.000 1.539 542 I HN -0.209 nan 8.210 nan 0.000 0.449 543 V N 1.070 120.863 119.914 -0.202 0.000 2.379 543 V HA -0.246 3.871 4.120 -0.005 0.000 0.245 543 V C 2.461 178.631 176.094 0.127 0.000 1.044 543 V CA 1.906 64.128 62.300 -0.129 0.000 1.036 543 V CB -0.935 30.630 31.823 -0.430 0.000 0.664 543 V HN 0.466 nan 8.190 nan 0.000 0.453 544 H N 0.866 119.945 119.070 0.015 0.000 2.326 544 H HA -0.070 4.483 4.556 -0.005 0.000 0.301 544 H C -0.075 175.322 175.328 0.116 0.000 1.081 544 H CA 2.031 58.123 56.048 0.073 0.000 1.334 544 H CB -0.905 28.863 29.762 0.010 0.000 1.385 544 H HN 0.321 nan 8.280 nan 0.000 0.504 545 P HA -0.150 nan 4.420 nan 0.000 0.215 545 P C 1.963 179.338 177.300 0.126 0.000 1.153 545 P CA 0.800 64.013 63.100 0.188 0.000 0.853 545 P CB -0.151 31.666 31.700 0.196 0.000 0.788 546 L N -1.564 119.738 121.223 0.132 0.000 1.994 546 L HA -0.062 4.275 4.340 -0.005 0.000 0.208 546 L C 2.103 178.955 176.870 -0.031 0.000 1.071 546 L CA 1.792 56.657 54.840 0.042 0.000 0.745 546 L CB -1.545 40.526 42.059 0.019 0.000 0.892 546 L HN -0.054 nan 8.230 nan 0.000 0.431 547 W N 0.237 121.516 121.300 -0.035 0.000 2.467 547 W HA -0.100 4.557 4.660 -0.005 0.000 0.275 547 W C 2.633 179.114 176.519 -0.064 0.000 1.239 547 W CA 1.278 58.594 57.345 -0.048 0.000 1.266 547 W CB -0.080 29.296 29.460 -0.140 0.000 1.112 547 W HN 0.300 nan 8.180 nan 0.000 0.576 548 E N -0.330 119.887 120.200 0.030 0.000 2.118 548 E HA -0.205 4.142 4.350 -0.005 0.000 0.195 548 E C 1.796 178.437 176.600 0.068 0.000 0.992 548 E CA 1.960 58.358 56.400 -0.004 0.000 0.804 548 E CB -0.060 29.632 29.700 -0.014 0.000 0.741 548 E HN 0.111 nan 8.360 nan 0.000 0.458 549 T N 0.409 115.007 114.554 0.073 0.000 2.812 549 T HA -0.148 4.199 4.350 -0.005 0.000 0.264 549 T C 1.231 175.968 174.700 0.062 0.000 1.042 549 T CA 0.878 63.011 62.100 0.054 0.000 1.140 549 T CB -0.419 68.475 68.868 0.045 0.000 0.870 549 T HN 0.422 nan 8.240 nan 0.000 0.445 550 W N 2.176 123.417 121.300 -0.098 0.000 2.358 550 W HA -0.136 4.521 4.660 -0.005 0.000 0.303 550 W C 2.481 178.986 176.519 -0.024 0.000 1.208 550 W CA 1.258 58.532 57.345 -0.118 0.000 1.274 550 W CB -0.425 28.854 29.460 -0.301 0.000 1.138 550 W HN 0.299 nan 8.180 nan 0.000 0.515 551 A N 0.573 123.484 122.820 0.151 0.000 1.940 551 A HA -0.257 4.060 4.320 -0.005 0.000 0.219 551 A C 1.588 179.176 177.584 0.008 0.000 1.176 551 A CA 2.287 54.371 52.037 0.077 0.000 0.631 551 A CB -1.052 18.020 19.000 0.120 0.000 0.814 551 A HN 0.273 nan 8.150 nan 0.000 0.446 552 D N -0.656 119.747 120.400 0.004 0.000 2.084 552 D HA -0.124 4.513 4.640 -0.005 0.000 0.194 552 D C 1.840 178.083 176.300 -0.095 0.000 0.990 552 D CA 1.268 55.260 54.000 -0.013 0.000 0.826 552 D CB -0.338 40.445 40.800 -0.029 0.000 0.971 552 D HN 0.299 nan 8.370 nan 0.000 0.453 553 L N 0.531 121.628 121.223 -0.210 0.000 2.013 553 L HA -0.143 4.194 4.340 -0.005 0.000 0.212 553 L C 1.753 178.416 176.870 -0.345 0.000 1.073 553 L CA 1.573 56.222 54.840 -0.318 0.000 0.753 553 L CB -0.351 41.404 42.059 -0.507 0.000 0.890 553 L HN 0.150 nan 8.230 nan 0.000 0.432 554 V N -3.111 116.546 119.914 -0.429 0.000 3.271 554 V HA 0.187 4.304 4.120 -0.005 0.000 0.327 554 V C 1.001 177.006 176.094 -0.149 0.000 1.389 554 V CA -0.645 61.461 62.300 -0.325 0.000 1.156 554 V CB -1.463 30.099 31.823 -0.436 0.000 1.103 554 V HN 0.419 nan 8.190 nan 0.000 0.453 555 H N 4.144 123.115 119.070 -0.166 0.000 3.140 555 H HA 0.109 4.662 4.556 -0.005 0.000 0.316 555 H C -1.733 173.546 175.328 -0.083 0.000 0.986 555 H CA 0.109 56.097 56.048 -0.101 0.000 1.397 555 H CB 1.837 31.550 29.762 -0.082 0.000 1.377 555 H HN 0.373 nan 8.280 nan 0.000 0.585 556 P HA 0.095 nan 4.420 nan 0.000 0.269 556 P C 0.253 177.355 177.300 -0.329 0.000 1.478 556 P CA -0.203 62.451 63.100 -0.742 0.000 1.045 556 P CB 0.434 31.754 31.700 -0.633 0.000 1.512 557 D N 1.562 121.843 120.400 -0.197 0.000 2.190 557 D HA -0.136 4.501 4.640 -0.005 0.000 0.200 557 D C 1.615 177.852 176.300 -0.105 0.000 0.992 557 D CA 1.497 55.425 54.000 -0.121 0.000 0.854 557 D CB -0.379 40.375 40.800 -0.076 0.000 0.936 557 D HN 0.248 nan 8.370 nan 0.000 0.462 558 A N 0.199 122.972 122.820 -0.078 0.000 2.379 558 A HA 0.054 4.371 4.320 -0.005 0.000 0.236 558 A C 1.820 179.350 177.584 -0.090 0.000 1.272 558 A CA 0.006 52.022 52.037 -0.035 0.000 0.886 558 A CB 0.098 19.210 19.000 0.186 0.000 0.962 558 A HN -0.035 nan 8.150 nan 0.000 0.504 559 Q N 1.112 120.842 119.800 -0.117 0.000 2.084 559 Q HA -0.185 4.152 4.340 -0.005 0.000 0.202 559 Q C 1.008 176.951 176.000 -0.094 0.000 0.978 559 Q CA 2.347 58.091 55.803 -0.099 0.000 0.844 559 Q CB -0.226 28.443 28.738 -0.116 0.000 0.898 559 Q HN 0.578 nan 8.270 nan 0.000 0.426 560 D N -0.389 119.942 120.400 -0.115 0.000 2.144 560 D HA -0.106 4.531 4.640 -0.005 0.000 0.200 560 D C 1.888 178.099 176.300 -0.147 0.000 0.978 560 D CA 1.052 54.988 54.000 -0.105 0.000 0.833 560 D CB -0.098 40.644 40.800 -0.096 0.000 0.961 560 D HN 0.378 nan 8.370 nan 0.000 0.470 561 I N 0.248 120.663 120.570 -0.259 0.000 2.202 561 I HA -0.239 3.928 4.170 -0.005 0.000 0.242 561 I C 2.275 178.215 176.117 -0.294 0.000 1.091 561 I CA 0.463 61.528 61.300 -0.392 0.000 1.368 561 I CB -0.104 37.462 38.000 -0.723 0.000 1.058 561 I HN -0.010 nan 8.210 nan 0.000 0.410 562 L N 0.744 121.847 121.223 -0.200 0.000 2.079 562 L HA -0.255 4.081 4.340 -0.005 0.000 0.210 562 L C 1.956 178.797 176.870 -0.048 0.000 1.081 562 L CA 1.966 56.734 54.840 -0.119 0.000 0.752 562 L CB -0.838 41.190 42.059 -0.050 0.000 0.896 562 L HN 0.223 nan 8.230 nan 0.000 0.433 563 D N -1.678 118.698 120.400 -0.041 0.000 2.123 563 D HA -0.119 4.518 4.640 -0.005 0.000 0.200 563 D C 2.053 178.356 176.300 0.005 0.000 0.976 563 D CA 1.624 55.623 54.000 -0.001 0.000 0.831 563 D CB -0.190 40.607 40.800 -0.005 0.000 0.974 563 D HN 0.305 nan 8.370 nan 0.000 0.469 564 T N 1.480 116.020 114.554 -0.022 0.000 2.788 564 T HA -0.147 4.200 4.350 -0.005 0.000 0.268 564 T C 1.914 176.615 174.700 0.001 0.000 1.044 564 T CA 0.537 62.636 62.100 -0.001 0.000 1.139 564 T CB -0.276 68.593 68.868 0.001 0.000 0.867 564 T HN 0.036 nan 8.240 nan 0.000 0.454 565 L N 1.400 122.592 121.223 -0.052 0.000 2.017 565 L HA -0.041 4.296 4.340 -0.005 0.000 0.208 565 L C 2.257 179.169 176.870 0.069 0.000 1.073 565 L CA 1.793 56.604 54.840 -0.049 0.000 0.745 565 L CB -0.658 41.328 42.059 -0.122 0.000 0.894 565 L HN 0.240 nan 8.230 nan 0.000 0.432 566 E N -0.600 119.655 120.200 0.093 0.000 2.047 566 E HA -0.214 4.133 4.350 -0.005 0.000 0.191 566 E C 1.832 178.503 176.600 0.118 0.000 0.987 566 E CA 1.284 57.751 56.400 0.112 0.000 0.799 566 E CB -0.174 29.588 29.700 0.104 0.000 0.752 566 E HN 0.510 nan 8.360 nan 0.000 0.449 567 D N 0.622 121.086 120.400 0.107 0.000 2.116 567 D HA -0.164 4.473 4.640 -0.005 0.000 0.193 567 D C 1.668 178.091 176.300 0.205 0.000 0.998 567 D CA 0.957 55.035 54.000 0.130 0.000 0.836 567 D CB -0.395 40.463 40.800 0.096 0.000 0.951 567 D HN 0.082 nan 8.370 nan 0.000 0.449 568 N N 0.485 119.318 118.700 0.220 0.000 2.120 568 N HA -0.146 4.591 4.740 -0.005 0.000 0.188 568 N C 1.770 177.584 175.510 0.506 0.000 1.024 568 N CA 0.535 53.811 53.050 0.376 0.000 0.852 568 N CB -0.304 38.429 38.487 0.411 0.000 1.003 568 N HN 0.223 nan 8.380 nan 0.000 0.424 569 R N 1.259 121.976 120.500 0.361 0.000 2.103 569 R HA -0.129 4.208 4.340 -0.005 0.000 0.242 569 R C 1.286 177.763 176.300 0.296 0.000 1.142 569 R CA 1.263 57.556 56.100 0.322 0.000 0.960 569 R CB 0.063 30.470 30.300 0.179 0.000 0.858 569 R HN 0.166 nan 8.270 nan 0.000 0.439 570 E N -0.363 119.980 120.200 0.237 0.000 2.072 570 E HA -0.217 4.130 4.350 -0.005 0.000 0.191 570 E C 1.515 178.234 176.600 0.199 0.000 0.985 570 E CA 1.057 57.563 56.400 0.177 0.000 0.801 570 E CB -0.537 29.245 29.700 0.136 0.000 0.750 570 E HN 0.474 nan 8.360 nan 0.000 0.452 571 W N 0.608 121.954 121.300 0.077 0.000 2.335 571 W HA -0.267 4.390 4.660 -0.005 0.000 0.311 571 W C 2.044 178.546 176.519 -0.027 0.000 1.213 571 W CA 1.692 59.037 57.345 0.002 0.000 1.274 571 W CB -0.551 28.888 29.460 -0.036 0.000 1.148 571 W HN 0.072 nan 8.180 nan 0.000 0.498 572 Y N 0.457 120.966 120.300 0.348 0.000 2.200 572 Y HA -0.302 4.245 4.550 -0.005 0.000 0.290 572 Y C 2.731 178.627 175.900 -0.005 0.000 1.137 572 Y CA 2.305 60.503 58.100 0.163 0.000 1.163 572 Y CB -1.247 37.373 38.460 0.267 0.000 0.988 572 Y HN 0.023 nan 8.280 nan 0.000 0.518 573 Q N 0.652 120.567 119.800 0.191 0.000 2.029 573 Q HA -0.229 4.108 4.340 -0.005 0.000 0.209 573 Q C 2.359 178.351 176.000 -0.014 0.000 0.999 573 Q CA 2.829 58.684 55.803 0.087 0.000 0.857 573 Q CB -0.733 28.055 28.738 0.083 0.000 0.926 573 Q HN 0.444 nan 8.270 nan 0.000 0.415 574 S N -1.995 113.655 115.700 -0.083 0.000 2.474 574 S HA -0.076 4.390 4.470 -0.005 0.000 0.235 574 S C 1.660 176.120 174.600 -0.234 0.000 0.997 574 S CA 1.233 59.345 58.200 -0.147 0.000 0.949 574 S CB -0.482 62.617 63.200 -0.169 0.000 0.766 574 S HN 0.424 nan 8.310 nan 0.000 0.517 575 T N 1.959 116.314 114.554 -0.331 0.000 3.113 575 T HA 0.332 4.679 4.350 -0.005 0.000 0.256 575 T C 0.582 175.189 174.700 -0.155 0.000 1.131 575 T CA -0.065 61.819 62.100 -0.361 0.000 1.074 575 T CB -0.428 68.064 68.868 -0.627 0.000 0.944 575 T HN 0.431 nan 8.240 nan 0.000 0.516 576 I N 4.582 125.109 120.570 -0.073 0.000 2.671 576 I HA 0.072 4.239 4.170 -0.005 0.000 0.285 576 I C -1.840 174.261 176.117 -0.027 0.000 1.148 576 I CA -1.718 59.575 61.300 -0.012 0.000 1.386 576 I CB 0.299 38.310 38.000 0.018 0.000 1.406 576 I HN -0.023 nan 8.210 nan 0.000 0.540 577 P HA 0.141 nan 4.420 nan 0.000 0.271 577 P C -0.982 176.312 177.300 -0.010 0.000 1.220 577 P CA -0.071 63.017 63.100 -0.021 0.000 0.768 577 P CB 0.989 32.682 31.700 -0.011 0.000 0.848 578 Q N 0.000 119.791 119.800 -0.015 0.000 2.315 578 Q HA 0.000 4.337 4.340 -0.005 0.000 0.214 578 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 578 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 578 Q HN 0.000 nan 8.270 nan 0.000 0.481