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 1hg4_1_D DATA FIRST_RESID 238 DATA SEQUENCE FSIERIIEAE QRAETQCGDR ALTFLRVGPY STVQPDYKGA VSALCQVVNK DATA SEQUENCE QLFQMVEYAR MMPHFAQVPL DDQVILLKAA WIELLIANVA WCSIVSLXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXQQLFLN QSFSYHRNSA IKAGVSAIFD DATA SEQUENCE RILSELSVKM KRLNLDRREL SCLKAIILYN PDIRGIKSRA EIEMCREKVY DATA SEQUENCE ACLDEHCRLE HPGDDGRFAQ LLLRLPALRS ISLKCQDHLF LFRITSDRPL DATA SEQUENCE EELFLEQLEA PPPPG 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 238 F HA 0.000 nan 4.527 nan 0.000 0.279 238 F C 0.000 175.828 175.800 0.047 0.000 0.967 238 F CA 0.000 58.034 58.000 0.056 0.000 1.383 238 F CB 0.000 39.042 39.000 0.069 0.000 1.145 239 S N 2.808 118.735 115.700 0.377 0.000 2.732 239 S HA 0.657 5.126 4.470 -0.002 0.000 0.293 239 S C 1.042 175.764 174.600 0.203 0.000 1.159 239 S CA -0.850 57.499 58.200 0.248 0.000 0.847 239 S CB 1.781 65.069 63.200 0.146 0.000 1.169 239 S HN 0.244 nan 8.310 nan 0.000 0.501 240 I N 0.700 121.355 120.570 0.142 0.000 2.394 240 I HA -0.100 4.069 4.170 -0.002 0.000 0.251 240 I C 2.506 178.659 176.117 0.060 0.000 1.136 240 I CA 1.321 62.676 61.300 0.091 0.000 1.425 240 I CB -0.355 37.672 38.000 0.045 0.000 1.079 240 I HN 0.692 nan 8.210 nan 0.000 0.425 241 E N 0.768 121.007 120.200 0.065 0.000 2.110 241 E HA -0.250 4.099 4.350 -0.002 0.000 0.193 241 E C 2.122 178.744 176.600 0.035 0.000 0.988 241 E CA 1.093 57.521 56.400 0.045 0.000 0.804 241 E CB -0.107 29.623 29.700 0.049 0.000 0.745 241 E HN 0.129 nan 8.360 nan 0.000 0.458 242 R N 0.020 120.547 120.500 0.045 0.000 2.092 242 R HA 0.045 4.384 4.340 -0.002 0.000 0.231 242 R C 1.991 178.285 176.300 -0.008 0.000 1.119 242 R CA 1.097 57.206 56.100 0.015 0.000 0.970 242 R CB -0.313 29.996 30.300 0.015 0.000 0.864 242 R HN 0.247 nan 8.270 nan 0.000 0.440 243 I N -0.302 120.276 120.570 0.013 0.000 2.406 243 I HA -0.179 3.990 4.170 -0.002 0.000 0.249 243 I C 1.688 177.827 176.117 0.036 0.000 1.122 243 I CA 0.458 61.767 61.300 0.015 0.000 1.431 243 I CB -0.167 37.862 38.000 0.048 0.000 1.087 243 I HN 0.117 nan 8.210 nan 0.000 0.424 244 I N 0.996 121.574 120.570 0.013 0.000 2.252 244 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 244 I C 2.516 178.636 176.117 0.006 0.000 1.102 244 I CA 1.608 62.904 61.300 -0.006 0.000 1.385 244 I CB -0.909 37.083 38.000 -0.015 0.000 1.064 244 I HN 0.347 nan 8.210 nan 0.000 0.414 245 E N 0.748 120.955 120.200 0.011 0.000 2.085 245 E HA -0.229 4.120 4.350 -0.002 0.000 0.194 245 E C 2.277 178.888 176.600 0.019 0.000 0.994 245 E CA 1.474 57.881 56.400 0.011 0.000 0.801 245 E CB 0.083 29.786 29.700 0.006 0.000 0.743 245 E HN 0.459 nan 8.360 nan 0.000 0.453 246 A N 1.021 123.858 122.820 0.028 0.000 1.858 246 A HA -0.253 4.066 4.320 -0.002 0.000 0.216 246 A C 1.943 179.617 177.584 0.150 0.000 1.190 246 A CA 1.789 53.861 52.037 0.058 0.000 0.617 246 A CB -0.580 18.422 19.000 0.002 0.000 0.827 246 A HN 0.306 nan 8.150 nan 0.000 0.443 247 E N -0.484 119.807 120.200 0.152 0.000 2.038 247 E HA -0.263 4.086 4.350 -0.002 0.000 0.195 247 E C 2.370 178.959 176.600 -0.018 0.000 1.000 247 E CA 1.621 58.019 56.400 -0.004 0.000 0.803 247 E CB -0.254 29.366 29.700 -0.133 0.000 0.750 247 E HN 0.725 nan 8.360 nan 0.000 0.448 248 Q N 0.323 120.118 119.800 -0.008 0.000 2.061 248 Q HA -0.170 4.169 4.340 -0.002 0.000 0.204 248 Q C 2.278 178.287 176.000 0.014 0.000 0.984 248 Q CA 1.373 57.175 55.803 -0.001 0.000 0.846 248 Q CB -0.107 28.632 28.738 0.002 0.000 0.902 248 Q HN 0.183 nan 8.270 nan 0.000 0.421 249 R N 0.035 120.549 120.500 0.022 0.000 2.075 249 R HA -0.073 4.266 4.340 -0.002 0.000 0.232 249 R C 2.273 178.596 176.300 0.038 0.000 1.126 249 R CA 1.088 57.204 56.100 0.027 0.000 0.963 249 R CB -0.373 29.940 30.300 0.022 0.000 0.858 249 R HN 0.199 nan 8.270 nan 0.000 0.435 250 A N 1.364 124.212 122.820 0.046 0.000 1.972 250 A HA -0.214 4.105 4.320 -0.002 0.000 0.219 250 A C 2.010 179.629 177.584 0.058 0.000 1.169 250 A CA 1.507 53.580 52.037 0.060 0.000 0.635 250 A CB -0.367 18.682 19.000 0.082 0.000 0.810 250 A HN 0.463 nan 8.150 nan 0.000 0.446 251 E N -0.217 120.002 120.200 0.032 0.000 2.285 251 E HA -0.126 4.223 4.350 -0.002 0.000 0.194 251 E C 1.661 178.284 176.600 0.038 0.000 0.997 251 E CA 1.574 57.991 56.400 0.028 0.000 0.845 251 E CB -0.040 29.664 29.700 0.007 0.000 0.782 251 E HN 0.677 nan 8.360 nan 0.000 0.491 252 T N -2.785 111.791 114.554 0.037 0.000 2.971 252 T HA 0.117 4.466 4.350 -0.002 0.000 0.252 252 T C 1.472 176.195 174.700 0.038 0.000 1.022 252 T CA -0.398 61.723 62.100 0.034 0.000 0.980 252 T CB 0.429 69.314 68.868 0.028 0.000 1.044 252 T HN -0.040 nan 8.240 nan 0.000 0.501 253 Q N 0.141 119.971 119.800 0.050 0.000 2.319 253 Q HA 0.306 4.645 4.340 -0.002 0.000 0.202 253 Q C 1.628 177.673 176.000 0.075 0.000 0.896 253 Q CA 0.160 55.995 55.803 0.053 0.000 0.942 253 Q CB -0.324 28.445 28.738 0.052 0.000 1.083 253 Q HN 0.600 nan 8.270 nan 0.000 0.510 254 C N -0.086 119.272 119.300 0.097 0.000 2.696 254 C HA 0.365 4.824 4.460 -0.002 0.000 0.264 254 C C 1.733 176.720 174.990 -0.006 0.000 1.288 254 C CA 0.203 59.296 59.018 0.125 0.000 1.717 254 C CB -0.892 27.016 27.740 0.281 0.000 1.893 254 C HN 0.713 nan 8.230 nan 0.000 0.577 255 G N 1.694 110.493 108.800 -0.002 0.000 2.622 255 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.307 255 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.307 255 G C 0.117 174.978 174.900 -0.064 0.000 1.226 255 G CA 0.841 45.922 45.100 -0.033 0.000 0.997 255 G HN 0.438 nan 8.290 nan 0.000 0.551 256 D N 1.734 122.073 120.400 -0.101 0.000 2.424 256 D HA 0.177 4.816 4.640 -0.002 0.000 0.220 256 D C 1.190 177.372 176.300 -0.197 0.000 1.150 256 D CA -0.054 53.878 54.000 -0.113 0.000 0.831 256 D CB 0.232 40.986 40.800 -0.078 0.000 0.981 256 D HN 0.365 nan 8.370 nan 0.000 0.500 257 R N 0.794 121.084 120.500 -0.350 0.000 2.641 257 R HA 0.533 4.872 4.340 -0.002 0.000 0.269 257 R C 0.083 176.040 176.300 -0.573 0.000 1.074 257 R CA 0.062 55.787 56.100 -0.625 0.000 1.133 257 R CB 0.961 30.532 30.300 -1.214 0.000 1.029 257 R HN -0.045 nan 8.270 nan 0.000 0.488 258 A N 1.763 124.343 122.820 -0.400 0.000 2.587 258 A HA 0.472 4.791 4.320 -0.002 0.000 0.293 258 A C -1.728 175.923 177.584 0.112 0.000 1.087 258 A CA -0.785 51.212 52.037 -0.068 0.000 0.692 258 A CB 1.636 20.614 19.000 -0.038 0.000 1.291 258 A HN 0.490 nan 8.150 nan 0.000 0.407 259 L N 1.738 123.091 121.223 0.217 0.000 2.276 259 L HA 0.614 4.953 4.340 -0.002 0.000 0.286 259 L C 0.544 177.458 176.870 0.075 0.000 1.024 259 L CA 0.128 55.069 54.840 0.168 0.000 0.826 259 L CB 0.757 42.909 42.059 0.155 0.000 1.211 259 L HN 0.727 nan 8.230 nan 0.000 0.422 260 T N 1.684 116.266 114.554 0.047 0.000 3.842 260 T HA 0.106 4.455 4.350 -0.002 0.000 0.267 260 T C 0.656 175.380 174.700 0.040 0.000 1.173 260 T CA -0.141 61.974 62.100 0.025 0.000 1.142 260 T CB -0.826 68.045 68.868 0.005 0.000 1.191 260 T HN 0.579 nan 8.240 nan 0.000 0.895 261 F N 2.520 122.379 119.950 -0.152 0.000 2.505 261 F HA 0.484 5.010 4.527 -0.001 0.000 0.289 261 F C 0.187 175.904 175.800 -0.138 0.000 1.101 261 F CA -0.908 56.964 58.000 -0.214 0.000 1.446 261 F CB 0.117 38.884 39.000 -0.389 0.000 1.123 261 F HN 0.336 nan 8.300 nan 0.000 0.564 262 L N 1.827 122.922 121.223 -0.213 0.000 2.257 262 L HA 0.644 4.983 4.340 -0.002 0.000 0.290 262 L C 0.217 177.010 176.870 -0.128 0.000 1.044 262 L CA 0.235 54.943 54.840 -0.221 0.000 0.810 262 L CB 0.829 42.854 42.059 -0.056 0.000 1.193 262 L HN 0.122 nan 8.230 nan 0.000 0.425 263 R N 2.295 122.709 120.500 -0.144 0.000 2.740 263 R HA 0.735 5.073 4.340 -0.002 0.000 0.273 263 R C -1.035 175.229 176.300 -0.059 0.000 0.998 263 R CA -0.580 55.472 56.100 -0.080 0.000 0.900 263 R CB 1.167 31.418 30.300 -0.082 0.000 1.223 263 R HN 0.231 nan 8.270 nan 0.000 0.466 264 V N 2.665 122.563 119.914 -0.026 0.000 2.135 264 V HA 0.320 4.439 4.120 -0.002 0.000 0.287 264 V C 1.395 177.479 176.094 -0.017 0.000 1.607 264 V CA -0.056 62.238 62.300 -0.011 0.000 1.585 264 V CB -0.046 31.782 31.823 0.008 0.000 1.470 264 V HN 1.072 nan 8.190 nan 0.000 0.513 265 G N 3.274 112.055 108.800 -0.033 0.000 2.750 265 G HA2 0.127 4.086 3.960 -0.002 0.000 0.250 265 G HA3 0.127 4.086 3.960 -0.002 0.000 0.250 265 G C -0.429 174.461 174.900 -0.017 0.000 1.230 265 G CA -0.395 44.687 45.100 -0.030 0.000 0.883 265 G HN 0.474 nan 8.290 nan 0.000 0.573 266 P HA -0.083 nan 4.420 nan 0.000 0.225 266 P C 0.772 178.069 177.300 -0.004 0.000 1.148 266 P CA 2.013 65.108 63.100 -0.008 0.000 0.779 266 P CB -0.005 31.690 31.700 -0.008 0.000 0.780 267 Y N -0.702 119.594 120.300 -0.007 0.000 2.756 267 Y HA 0.477 5.026 4.550 -0.002 0.000 0.300 267 Y C 0.856 176.760 175.900 0.007 0.000 1.113 267 Y CA -0.938 57.162 58.100 -0.000 0.000 1.291 267 Y CB -0.621 37.837 38.460 -0.005 0.000 1.175 267 Y HN -0.020 nan 8.280 nan 0.000 0.534 268 S N 0.776 116.481 115.700 0.009 0.000 2.452 268 S HA 0.230 4.699 4.470 -0.002 0.000 0.284 268 S C 1.050 175.670 174.600 0.034 0.000 1.171 268 S CA -0.171 58.044 58.200 0.026 0.000 1.064 268 S CB 1.120 64.331 63.200 0.018 0.000 0.967 268 S HN 0.555 nan 8.310 nan 0.000 0.484 269 T N 2.173 116.765 114.554 0.063 0.000 3.427 269 T HA 0.018 4.367 4.350 -0.002 0.000 0.256 269 T C 0.573 175.270 174.700 -0.005 0.000 1.172 269 T CA 0.278 62.408 62.100 0.051 0.000 1.018 269 T CB -0.473 68.461 68.868 0.110 0.000 0.981 269 T HN 0.338 nan 8.240 nan 0.000 0.555 270 V N 1.838 121.745 119.914 -0.013 0.000 2.546 270 V HA 0.214 4.333 4.120 -0.002 0.000 0.284 270 V C 0.422 176.505 176.094 -0.018 0.000 1.050 270 V CA -0.874 61.395 62.300 -0.053 0.000 0.981 270 V CB 1.345 33.150 31.823 -0.030 0.000 0.990 270 V HN 0.210 nan 8.190 nan 0.000 0.474 271 Q N 6.242 126.037 119.800 -0.010 0.000 2.286 271 Q HA 0.194 4.533 4.340 -0.002 0.000 0.267 271 Q C -1.620 174.409 176.000 0.048 0.000 1.028 271 Q CA -1.353 54.470 55.803 0.033 0.000 0.901 271 Q CB 1.104 29.889 28.738 0.078 0.000 1.183 271 Q HN 0.397 nan 8.270 nan 0.000 0.392 272 P HA -0.249 nan 4.420 nan 0.000 0.218 272 P C 0.154 177.435 177.300 -0.032 0.000 1.154 272 P CA 1.418 64.515 63.100 -0.005 0.000 0.872 272 P CB 0.305 31.996 31.700 -0.015 0.000 0.790 273 D N -2.302 118.053 120.400 -0.075 0.000 2.182 273 D HA -0.145 4.494 4.640 -0.002 0.000 0.201 273 D C 0.378 176.486 176.300 -0.320 0.000 0.986 273 D CA 1.224 55.089 54.000 -0.225 0.000 0.847 273 D CB -0.363 40.233 40.800 -0.340 0.000 0.942 273 D HN 0.322 nan 8.370 nan 0.000 0.467 274 Y N 0.523 120.804 120.300 -0.032 0.000 2.850 274 Y HA 0.233 4.782 4.550 -0.002 0.000 0.360 274 Y C 1.427 177.314 175.900 -0.022 0.000 1.174 274 Y CA -0.300 57.782 58.100 -0.030 0.000 1.373 274 Y CB 0.545 38.972 38.460 -0.054 0.000 1.487 274 Y HN -0.245 nan 8.280 nan 0.000 0.553 275 K N -0.321 120.126 120.400 0.078 0.000 2.344 275 K HA 0.138 4.457 4.320 -0.002 0.000 0.200 275 K C 2.204 178.843 176.600 0.065 0.000 1.132 275 K CA 0.594 56.917 56.287 0.060 0.000 0.935 275 K CB 0.214 32.729 32.500 0.025 0.000 1.089 275 K HN 0.596 nan 8.250 nan 0.000 0.496 276 G N 1.814 110.645 108.800 0.051 0.000 2.459 276 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.217 276 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.217 276 G C 1.629 176.590 174.900 0.101 0.000 1.183 276 G CA 1.350 46.485 45.100 0.059 0.000 0.776 276 G HN 0.325 nan 8.290 nan 0.000 0.552 277 A N -0.004 122.896 122.820 0.134 0.000 1.883 277 A HA 0.009 4.328 4.320 -0.002 0.000 0.217 277 A C 2.633 180.345 177.584 0.213 0.000 1.186 277 A CA 2.135 54.288 52.037 0.193 0.000 0.624 277 A CB -0.810 18.327 19.000 0.229 0.000 0.822 277 A HN 0.317 nan 8.150 nan 0.000 0.444 278 V N 1.016 121.027 119.914 0.162 0.000 2.407 278 V HA -0.232 3.887 4.120 -0.002 0.000 0.248 278 V C 2.958 179.128 176.094 0.127 0.000 1.055 278 V CA 2.339 64.721 62.300 0.136 0.000 1.049 278 V CB -0.899 30.974 31.823 0.083 0.000 0.662 278 V HN 0.829 nan 8.190 nan 0.000 0.455 279 S N 0.852 116.612 115.700 0.100 0.000 2.423 279 S HA -0.070 4.399 4.470 -0.002 0.000 0.231 279 S C 2.024 176.671 174.600 0.078 0.000 1.014 279 S CA 1.144 59.386 58.200 0.070 0.000 0.965 279 S CB -0.346 62.882 63.200 0.048 0.000 0.785 279 S HN 0.550 nan 8.310 nan 0.000 0.495 280 A N 1.783 124.677 122.820 0.124 0.000 1.929 280 A HA 0.174 4.493 4.320 -0.002 0.000 0.216 280 A C 2.171 179.815 177.584 0.101 0.000 1.176 280 A CA 1.312 53.428 52.037 0.131 0.000 0.628 280 A CB -0.793 18.345 19.000 0.229 0.000 0.816 280 A HN 0.528 nan 8.150 nan 0.000 0.444 281 L N -0.210 121.142 121.223 0.215 0.000 2.083 281 L HA -0.148 4.191 4.340 -0.002 0.000 0.209 281 L C 2.382 179.300 176.870 0.080 0.000 1.083 281 L CA 2.031 57.000 54.840 0.214 0.000 0.752 281 L CB -0.913 41.356 42.059 0.351 0.000 0.899 281 L HN 0.444 nan 8.230 nan 0.000 0.433 282 C N -0.711 118.636 119.300 0.079 0.000 2.432 282 C HA -0.189 4.270 4.460 -0.002 0.000 0.277 282 C C 2.773 177.771 174.990 0.012 0.000 1.249 282 C CA 1.166 60.213 59.018 0.049 0.000 1.725 282 C CB -0.885 26.875 27.740 0.033 0.000 2.028 282 C HN 0.666 nan 8.230 nan 0.000 0.477 283 Q N 0.213 120.004 119.800 -0.014 0.000 2.124 283 Q HA -0.168 4.171 4.340 -0.002 0.000 0.202 283 Q C 2.217 178.170 176.000 -0.079 0.000 0.977 283 Q CA 1.634 57.413 55.803 -0.040 0.000 0.850 283 Q CB -0.025 28.687 28.738 -0.044 0.000 0.901 283 Q HN 0.566 nan 8.270 nan 0.000 0.429 284 V N -0.288 119.527 119.914 -0.165 0.000 2.261 284 V HA -0.264 3.855 4.120 -0.002 0.000 0.246 284 V C 2.254 178.304 176.094 -0.074 0.000 1.047 284 V CA 1.648 63.805 62.300 -0.237 0.000 1.015 284 V CB -0.448 31.042 31.823 -0.556 0.000 0.642 284 V HN 0.251 nan 8.190 nan 0.000 0.446 285 V N 0.603 120.517 119.914 -0.000 0.000 2.343 285 V HA -0.234 3.885 4.120 -0.002 0.000 0.247 285 V C 2.267 178.429 176.094 0.113 0.000 1.051 285 V CA 2.046 64.409 62.300 0.106 0.000 1.036 285 V CB -0.925 31.008 31.823 0.183 0.000 0.654 285 V HN 0.570 nan 8.190 nan 0.000 0.451 286 N N 0.261 119.004 118.700 0.072 0.000 2.289 286 N HA -0.137 4.602 4.740 -0.002 0.000 0.184 286 N C 1.781 177.348 175.510 0.095 0.000 1.016 286 N CA 1.172 54.267 53.050 0.074 0.000 0.872 286 N CB -0.204 38.307 38.487 0.039 0.000 0.973 286 N HN 0.556 nan 8.380 nan 0.000 0.433 287 K N 0.722 121.157 120.400 0.059 0.000 2.116 287 K HA 0.026 4.345 4.320 -0.002 0.000 0.203 287 K C 1.907 178.583 176.600 0.127 0.000 1.052 287 K CA 0.646 56.973 56.287 0.067 0.000 0.952 287 K CB 0.010 32.509 32.500 -0.001 0.000 0.729 287 K HN 0.267 nan 8.250 nan 0.000 0.446 288 Q N 0.698 120.561 119.800 0.104 0.000 2.224 288 Q HA -0.051 4.288 4.340 -0.002 0.000 0.203 288 Q C 2.103 178.194 176.000 0.152 0.000 0.970 288 Q CA 0.806 56.678 55.803 0.114 0.000 0.865 288 Q CB 0.028 28.828 28.738 0.104 0.000 0.922 288 Q HN 0.296 nan 8.270 nan 0.000 0.445 289 L N -0.478 120.853 121.223 0.179 0.000 2.056 289 L HA -0.157 4.182 4.340 -0.002 0.000 0.207 289 L C 2.218 179.201 176.870 0.188 0.000 1.078 289 L CA 0.936 55.890 54.840 0.189 0.000 0.749 289 L CB -0.298 41.838 42.059 0.128 0.000 0.901 289 L HN 0.211 nan 8.230 nan 0.000 0.433 290 F N 0.801 120.792 119.950 0.068 0.000 2.102 290 F HA -0.299 4.228 4.527 -0.001 0.000 0.298 290 F C 2.628 178.457 175.800 0.048 0.000 1.105 290 F CA 1.760 59.795 58.000 0.057 0.000 1.239 290 F CB -0.142 38.878 39.000 0.033 0.000 0.991 290 F HN 0.047 nan 8.300 nan 0.000 0.474 291 Q N -0.276 119.678 119.800 0.258 0.000 2.135 291 Q HA -0.276 4.063 4.340 -0.002 0.000 0.204 291 Q C 2.367 178.393 176.000 0.042 0.000 0.981 291 Q CA 2.086 57.975 55.803 0.144 0.000 0.856 291 Q CB -0.352 28.463 28.738 0.128 0.000 0.902 291 Q HN 0.564 nan 8.270 nan 0.000 0.425 292 M N 0.129 119.754 119.600 0.041 0.000 2.108 292 M HA -0.190 4.289 4.480 -0.002 0.000 0.261 292 M C 1.921 178.200 176.300 -0.035 0.000 1.066 292 M CA 1.353 56.676 55.300 0.038 0.000 1.107 292 M CB 0.031 32.667 32.600 0.059 0.000 1.356 292 M HN 0.106 nan 8.290 nan 0.000 0.406 293 V N 0.871 120.704 119.914 -0.135 0.000 2.343 293 V HA -0.243 3.876 4.120 -0.002 0.000 0.247 293 V C 2.312 178.252 176.094 -0.255 0.000 1.051 293 V CA 1.841 63.992 62.300 -0.248 0.000 1.036 293 V CB -0.855 30.821 31.823 -0.245 0.000 0.654 293 V HN 0.475 nan 8.190 nan 0.000 0.451 294 E N -0.659 119.402 120.200 -0.233 0.000 2.204 294 E HA -0.198 4.151 4.350 -0.002 0.000 0.194 294 E C 1.952 178.480 176.600 -0.119 0.000 0.989 294 E CA 1.244 57.542 56.400 -0.170 0.000 0.824 294 E CB -0.420 29.210 29.700 -0.117 0.000 0.756 294 E HN 0.813 nan 8.360 nan 0.000 0.477 295 Y N 1.548 121.717 120.300 -0.219 0.000 2.114 295 Y HA -0.170 4.379 4.550 -0.001 0.000 0.284 295 Y C 2.279 177.970 175.900 -0.347 0.000 1.143 295 Y CA 1.770 59.731 58.100 -0.230 0.000 1.135 295 Y CB -0.674 37.660 38.460 -0.210 0.000 0.980 295 Y HN -0.024 nan 8.280 nan 0.000 0.499 296 A N 1.163 123.487 122.820 -0.827 0.000 1.908 296 A HA -0.246 4.073 4.320 -0.002 0.000 0.218 296 A C 2.381 179.365 177.584 -1.001 0.000 1.181 296 A CA 2.068 53.281 52.037 -1.373 0.000 0.627 296 A CB -0.991 16.992 19.000 -1.694 0.000 0.818 296 A HN 0.618 nan 8.150 nan 0.000 0.445 297 R N -0.791 119.423 120.500 -0.478 0.000 2.170 297 R HA -0.081 4.258 4.340 -0.002 0.000 0.242 297 R C 1.737 177.978 176.300 -0.099 0.000 1.145 297 R CA 2.149 58.193 56.100 -0.093 0.000 0.984 297 R CB -0.340 29.911 30.300 -0.082 0.000 0.869 297 R HN 0.519 nan 8.270 nan 0.000 0.455 298 M N -0.277 119.195 119.600 -0.214 0.000 2.441 298 M HA 0.163 4.642 4.480 -0.002 0.000 0.244 298 M C -0.089 176.081 176.300 -0.217 0.000 1.122 298 M CA -0.098 55.100 55.300 -0.171 0.000 1.041 298 M CB 0.489 33.008 32.600 -0.136 0.000 1.438 298 M HN 0.082 nan 8.290 nan 0.000 0.484 299 M N 1.574 120.970 119.600 -0.341 0.000 2.219 299 M HA 0.232 4.711 4.480 -0.002 0.000 0.353 299 M C -2.153 174.073 176.300 -0.123 0.000 1.304 299 M CA -2.113 52.995 55.300 -0.322 0.000 1.115 299 M CB -0.434 31.838 32.600 -0.547 0.000 1.664 299 M HN -0.285 nan 8.290 nan 0.000 0.459 300 P HA -0.130 nan 4.420 nan 0.000 0.257 300 P C 0.101 177.450 177.300 0.082 0.000 1.153 300 P CA 1.095 64.076 63.100 -0.199 0.000 0.762 300 P CB -0.029 31.277 31.700 -0.656 0.000 0.743 301 H N -0.340 118.711 119.070 -0.032 0.000 3.906 301 H HA -0.263 4.291 4.556 -0.002 0.000 0.179 301 H C 1.211 176.565 175.328 0.043 0.000 0.941 301 H CA 1.295 57.346 56.048 0.005 0.000 1.232 301 H CB -1.793 27.964 29.762 -0.008 0.000 1.037 301 H HN 0.439 nan 8.280 nan 0.000 0.362 302 F N 1.701 121.684 119.950 0.056 0.000 2.091 302 F HA -0.119 4.408 4.527 0.000 0.000 0.299 302 F C 2.571 178.352 175.800 -0.033 0.000 1.103 302 F CA 2.266 60.274 58.000 0.013 0.000 1.228 302 F CB -0.292 38.653 39.000 -0.092 0.000 0.984 302 F HN 0.216 nan 8.300 nan 0.000 0.477 303 A N -0.165 122.677 122.820 0.036 0.000 2.121 303 A HA -0.135 4.184 4.320 -0.002 0.000 0.218 303 A C 1.966 179.486 177.584 -0.107 0.000 1.154 303 A CA 1.300 53.304 52.037 -0.056 0.000 0.679 303 A CB -0.535 18.471 19.000 0.010 0.000 0.795 303 A HN 0.621 nan 8.150 nan 0.000 0.458 304 Q N 0.293 120.041 119.800 -0.087 0.000 2.302 304 Q HA 0.084 4.423 4.340 -0.002 0.000 0.202 304 Q C 1.122 177.072 176.000 -0.084 0.000 0.936 304 Q CA 0.876 56.639 55.803 -0.068 0.000 0.886 304 Q CB -1.689 27.030 28.738 -0.031 0.000 0.986 304 Q HN 0.621 nan 8.270 nan 0.000 0.487 305 V N 0.806 120.645 119.914 -0.125 0.000 3.096 305 V HA 0.229 4.348 4.120 -0.002 0.000 0.306 305 V C -2.219 173.782 176.094 -0.156 0.000 1.088 305 V CA -1.790 60.431 62.300 -0.132 0.000 1.129 305 V CB -0.329 31.392 31.823 -0.170 0.000 1.014 305 V HN 0.008 nan 8.190 nan 0.000 0.486 306 P HA 0.098 nan 4.420 nan 0.000 0.268 306 P C 1.177 178.399 177.300 -0.131 0.000 1.204 306 P CA -0.079 62.960 63.100 -0.101 0.000 0.768 306 P CB 0.972 32.632 31.700 -0.067 0.000 0.842 307 L N 1.913 123.071 121.223 -0.108 0.000 2.010 307 L HA -0.285 4.054 4.340 -0.002 0.000 0.219 307 L C 1.934 178.755 176.870 -0.082 0.000 1.077 307 L CA 1.992 56.772 54.840 -0.100 0.000 0.773 307 L CB -0.631 41.395 42.059 -0.054 0.000 0.892 307 L HN 0.388 nan 8.230 nan 0.000 0.436 308 D N -0.262 120.105 120.400 -0.054 0.000 2.133 308 D HA -0.213 4.426 4.640 -0.002 0.000 0.195 308 D C 1.754 178.029 176.300 -0.041 0.000 0.997 308 D CA 1.527 55.508 54.000 -0.032 0.000 0.840 308 D CB -0.284 40.504 40.800 -0.021 0.000 0.947 308 D HN 0.398 nan 8.370 nan 0.000 0.452 309 D N 0.352 120.708 120.400 -0.074 0.000 2.117 309 D HA -0.090 4.549 4.640 -0.002 0.000 0.198 309 D C 2.184 178.413 176.300 -0.117 0.000 0.982 309 D CA 0.647 54.600 54.000 -0.079 0.000 0.828 309 D CB -0.269 40.472 40.800 -0.098 0.000 0.967 309 D HN 0.313 nan 8.370 nan 0.000 0.464 310 Q N 0.098 119.760 119.800 -0.230 0.000 2.135 310 Q HA -0.117 4.222 4.340 -0.002 0.000 0.204 310 Q C 2.275 178.245 176.000 -0.049 0.000 0.981 310 Q CA 0.910 56.516 55.803 -0.329 0.000 0.856 310 Q CB -0.023 28.425 28.738 -0.484 0.000 0.902 310 Q HN 0.170 nan 8.270 nan 0.000 0.425 311 V N 0.892 120.790 119.914 -0.027 0.000 2.358 311 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 311 V C 2.099 178.236 176.094 0.071 0.000 1.047 311 V CA 1.528 63.856 62.300 0.046 0.000 1.035 311 V CB -0.382 31.486 31.823 0.074 0.000 0.658 311 V HN 0.355 nan 8.190 nan 0.000 0.452 312 I N -0.512 120.087 120.570 0.049 0.000 2.286 312 I HA -0.248 3.921 4.170 -0.002 0.000 0.248 312 I C 2.299 178.462 176.117 0.075 0.000 1.115 312 I CA 1.475 62.816 61.300 0.068 0.000 1.392 312 I CB -0.295 37.731 38.000 0.043 0.000 1.065 312 I HN 0.268 nan 8.210 nan 0.000 0.418 313 L N 0.139 121.400 121.223 0.063 0.000 2.017 313 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 313 L C 2.527 179.431 176.870 0.057 0.000 1.073 313 L CA 1.392 56.286 54.840 0.089 0.000 0.745 313 L CB -0.521 41.641 42.059 0.171 0.000 0.894 313 L HN 0.254 nan 8.230 nan 0.000 0.432 314 L N -0.252 120.950 121.223 -0.035 0.000 2.056 314 L HA -0.205 4.134 4.340 -0.002 0.000 0.207 314 L C 2.666 179.558 176.870 0.037 0.000 1.078 314 L CA 1.007 55.687 54.840 -0.266 0.000 0.749 314 L CB -0.398 41.074 42.059 -0.979 0.000 0.901 314 L HN 0.190 nan 8.230 nan 0.000 0.433 315 K N 0.718 121.252 120.400 0.223 0.000 2.097 315 K HA -0.122 4.197 4.320 -0.002 0.000 0.206 315 K C 1.902 178.750 176.600 0.412 0.000 1.049 315 K CA 1.606 58.168 56.287 0.458 0.000 0.933 315 K CB -0.194 32.491 32.500 0.307 0.000 0.717 315 K HN 0.229 nan 8.250 nan 0.000 0.442 316 A N -0.287 122.671 122.820 0.229 0.000 1.975 316 A HA 0.240 4.559 4.320 -0.002 0.000 0.215 316 A C 2.156 179.805 177.584 0.108 0.000 1.170 316 A CA 1.238 53.364 52.037 0.149 0.000 0.656 316 A CB -0.424 18.631 19.000 0.092 0.000 0.821 316 A HN 0.378 nan 8.150 nan 0.000 0.449 317 A N -0.373 122.523 122.820 0.126 0.000 2.044 317 A HA 0.121 4.440 4.320 -0.002 0.000 0.213 317 A C 1.928 179.570 177.584 0.098 0.000 1.169 317 A CA 0.726 52.806 52.037 0.071 0.000 0.724 317 A CB -0.849 18.173 19.000 0.037 0.000 0.840 317 A HN 0.935 nan 8.150 nan 0.000 0.463 318 W N 1.201 122.528 121.300 0.044 0.000 2.290 318 W HA -0.301 4.358 4.660 -0.002 0.000 0.323 318 W C 1.376 177.945 176.519 0.085 0.000 1.260 318 W CA 1.791 59.185 57.345 0.081 0.000 1.266 318 W CB -1.314 28.269 29.460 0.205 0.000 1.149 318 W HN 0.287 nan 8.180 nan 0.000 0.482 319 I N 1.497 121.639 120.570 -0.715 0.000 2.226 319 I HA -0.296 3.873 4.170 -0.002 0.000 0.245 319 I C 2.700 178.660 176.117 -0.261 0.000 1.100 319 I CA 2.111 62.985 61.300 -0.710 0.000 1.374 319 I CB -0.660 36.814 38.000 -0.878 0.000 1.057 319 I HN 0.038 nan 8.210 nan 0.000 0.413 320 E N 0.758 120.847 120.200 -0.185 0.000 2.110 320 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 320 E C 2.338 178.905 176.600 -0.055 0.000 0.988 320 E CA 1.074 57.417 56.400 -0.095 0.000 0.804 320 E CB -0.093 29.565 29.700 -0.070 0.000 0.745 320 E HN 0.491 nan 8.360 nan 0.000 0.458 321 L N 0.631 121.835 121.223 -0.032 0.000 2.056 321 L HA -0.181 4.158 4.340 -0.002 0.000 0.207 321 L C 2.458 179.317 176.870 -0.018 0.000 1.078 321 L CA 0.838 55.658 54.840 -0.032 0.000 0.749 321 L CB -0.368 41.682 42.059 -0.015 0.000 0.901 321 L HN 0.179 nan 8.230 nan 0.000 0.433 322 L N -0.335 120.907 121.223 0.031 0.000 1.994 322 L HA -0.233 4.106 4.340 -0.002 0.000 0.208 322 L C 2.513 179.408 176.870 0.042 0.000 1.071 322 L CA 1.479 56.357 54.840 0.063 0.000 0.745 322 L CB -0.471 41.669 42.059 0.136 0.000 0.892 322 L HN 0.231 nan 8.230 nan 0.000 0.431 323 I N 0.037 120.614 120.570 0.011 0.000 2.454 323 I HA -0.262 3.907 4.170 -0.002 0.000 0.254 323 I C 2.757 178.889 176.117 0.024 0.000 1.156 323 I CA 0.969 62.279 61.300 0.016 0.000 1.433 323 I CB -0.404 37.587 38.000 -0.016 0.000 1.082 323 I HN 0.212 nan 8.210 nan 0.000 0.432 324 A N 0.873 123.696 122.820 0.006 0.000 1.930 324 A HA -0.221 4.098 4.320 -0.002 0.000 0.217 324 A C 2.026 179.640 177.584 0.051 0.000 1.175 324 A CA 2.000 54.043 52.037 0.011 0.000 0.627 324 A CB -0.876 18.104 19.000 -0.034 0.000 0.815 324 A HN 0.475 nan 8.150 nan 0.000 0.443 325 N N -0.199 118.524 118.700 0.039 0.000 2.188 325 N HA -0.112 4.627 4.740 -0.002 0.000 0.184 325 N C 1.739 177.342 175.510 0.155 0.000 1.018 325 N CA 1.466 54.566 53.050 0.084 0.000 0.858 325 N CB -0.206 38.304 38.487 0.038 0.000 0.989 325 N HN 0.467 nan 8.380 nan 0.000 0.426 326 V N -1.132 118.856 119.914 0.124 0.000 2.548 326 V HA 0.026 4.145 4.120 -0.002 0.000 0.249 326 V C 2.105 178.270 176.094 0.118 0.000 1.055 326 V CA 1.538 63.921 62.300 0.138 0.000 1.065 326 V CB -0.914 30.984 31.823 0.124 0.000 0.681 326 V HN 0.186 nan 8.190 nan 0.000 0.462 327 A N 0.325 123.207 122.820 0.104 0.000 1.877 327 A HA -0.206 4.113 4.320 -0.002 0.000 0.216 327 A C 2.144 179.798 177.584 0.117 0.000 1.186 327 A CA 1.899 53.984 52.037 0.081 0.000 0.620 327 A CB -1.198 17.847 19.000 0.075 0.000 0.822 327 A HN 0.864 nan 8.150 nan 0.000 0.443 328 W N 0.369 121.652 121.300 -0.029 0.000 2.355 328 W HA -0.227 4.432 4.660 -0.001 0.000 0.309 328 W C 2.113 178.600 176.519 -0.052 0.000 1.206 328 W CA 1.772 59.093 57.345 -0.040 0.000 1.284 328 W CB -0.525 28.910 29.460 -0.041 0.000 1.145 328 W HN 0.416 nan 8.180 nan 0.000 0.502 329 C N 0.654 119.986 119.300 0.053 0.000 2.442 329 C HA -0.210 4.249 4.460 -0.002 0.000 0.279 329 C C 2.913 177.755 174.990 -0.247 0.000 1.237 329 C CA 1.845 60.802 59.018 -0.102 0.000 1.722 329 C CB -1.352 26.445 27.740 0.095 0.000 2.056 329 C HN 0.352 nan 8.230 nan 0.000 0.469 330 S N 0.934 116.609 115.700 -0.041 0.000 2.440 330 S HA -0.143 4.326 4.470 -0.002 0.000 0.240 330 S C 1.481 175.996 174.600 -0.142 0.000 1.014 330 S CA 1.135 59.344 58.200 0.015 0.000 0.980 330 S CB -0.583 62.652 63.200 0.058 0.000 0.775 330 S HN 0.580 nan 8.310 nan 0.000 0.499 331 I N 0.756 121.178 120.570 -0.246 0.000 2.315 331 I HA -0.187 3.982 4.170 -0.002 0.000 0.251 331 I C 2.369 178.315 176.117 -0.285 0.000 1.125 331 I CA 0.937 62.069 61.300 -0.280 0.000 1.392 331 I CB -0.475 37.257 38.000 -0.446 0.000 1.065 331 I HN 0.225 nan 8.210 nan 0.000 0.424 332 V N 1.023 120.707 119.914 -0.382 0.000 2.392 332 V HA -0.271 3.848 4.120 -0.002 0.000 0.249 332 V C 2.349 178.315 176.094 -0.214 0.000 1.059 332 V CA 2.416 64.504 62.300 -0.353 0.000 1.051 332 V CB -0.372 31.138 31.823 -0.522 0.000 0.658 332 V HN 0.662 nan 8.190 nan 0.000 0.455 333 S N -0.854 114.762 115.700 -0.140 0.000 2.786 333 S HA 0.246 4.715 4.470 -0.002 0.000 0.223 333 S C 0.384 174.983 174.600 -0.002 0.000 0.956 333 S CA -0.051 58.163 58.200 0.023 0.000 0.961 333 S CB -0.710 62.613 63.200 0.205 0.000 0.784 333 S HN 0.513 nan 8.310 nan 0.000 0.519 363 Q N -0.238 119.598 119.800 0.060 0.000 2.377 363 Q HA 0.795 5.134 4.340 -0.002 0.000 0.271 363 Q C -1.407 174.569 176.000 -0.039 0.000 1.077 363 Q CA -0.949 54.800 55.803 -0.090 0.000 0.820 363 Q CB 2.810 31.344 28.738 -0.340 0.000 1.347 363 Q HN 0.537 nan 8.270 nan 0.000 0.444 364 L N 2.070 123.254 121.223 -0.065 0.000 2.319 364 L HA 0.529 4.868 4.340 -0.002 0.000 0.281 364 L C -1.755 175.106 176.870 -0.014 0.000 1.005 364 L CA -0.207 54.609 54.840 -0.039 0.000 0.828 364 L CB 0.591 42.599 42.059 -0.084 0.000 1.227 364 L HN 0.472 nan 8.230 nan 0.000 0.415 365 F N 5.113 125.060 119.950 -0.006 0.000 2.404 365 F HA 0.358 4.884 4.527 -0.002 0.000 0.339 365 F C 0.690 176.550 175.800 0.101 0.000 1.105 365 F CA -0.385 57.633 58.000 0.031 0.000 1.087 365 F CB 1.384 40.383 39.000 -0.001 0.000 1.143 365 F HN 0.359 nan 8.300 nan 0.000 0.491 366 L N 1.811 123.229 121.223 0.323 0.000 2.470 366 L HA 0.246 4.585 4.340 -0.002 0.000 0.219 366 L C 0.290 177.312 176.870 0.254 0.000 1.071 366 L CA 0.625 55.640 54.840 0.293 0.000 0.850 366 L CB -0.499 41.775 42.059 0.359 0.000 1.040 366 L HN 0.558 nan 8.230 nan 0.000 0.475 367 N N -2.800 116.088 118.700 0.313 0.000 3.229 367 N HA 0.372 5.110 4.740 -0.002 0.000 0.315 367 N C 0.465 176.146 175.510 0.285 0.000 1.520 367 N CA 0.258 53.457 53.050 0.248 0.000 0.769 367 N CB 0.742 39.370 38.487 0.234 0.000 1.766 367 N HN -0.171 nan 8.380 nan 0.000 0.618 368 Q N -0.419 119.495 119.800 0.190 0.000 2.472 368 Q HA 0.037 4.376 4.340 -0.002 0.000 0.208 368 Q C 1.258 177.397 176.000 0.232 0.000 0.958 368 Q CA 1.604 57.483 55.803 0.126 0.000 0.932 368 Q CB -0.412 28.361 28.738 0.058 0.000 1.007 368 Q HN 0.619 nan 8.270 nan 0.000 0.508 369 S N -3.026 112.841 115.700 0.278 0.000 2.744 369 S HA 0.385 4.854 4.470 -0.002 0.000 0.265 369 S C -0.122 174.581 174.600 0.173 0.000 1.065 369 S CA -0.426 57.916 58.200 0.238 0.000 1.191 369 S CB -0.128 63.163 63.200 0.151 0.000 1.150 369 S HN 0.401 nan 8.310 nan 0.000 0.646 370 F N 4.276 124.257 119.950 0.052 0.000 2.391 370 F HA 0.697 5.223 4.527 -0.001 0.000 0.359 370 F C 0.096 175.759 175.800 -0.228 0.000 1.122 370 F CA -0.041 57.903 58.000 -0.093 0.000 1.120 370 F CB 1.303 40.268 39.000 -0.058 0.000 1.142 370 F HN 0.319 nan 8.300 nan 0.000 0.483 371 S N 4.294 119.503 115.700 -0.818 0.000 2.596 371 S HA 0.674 5.143 4.470 -0.002 0.000 0.270 371 S C -1.828 172.271 174.600 -0.835 0.000 1.155 371 S CA -0.753 56.953 58.200 -0.824 0.000 0.827 371 S CB 1.656 64.043 63.200 -1.355 0.000 1.130 371 S HN 0.449 nan 8.310 nan 0.000 0.467 372 Y N 0.158 120.246 120.300 -0.353 0.000 2.536 372 Y HA 0.546 5.095 4.550 -0.002 0.000 0.347 372 Y C 0.481 176.253 175.900 -0.213 0.000 1.000 372 Y CA -0.711 57.270 58.100 -0.198 0.000 1.051 372 Y CB 1.600 40.042 38.460 -0.029 0.000 1.259 372 Y HN 0.707 nan 8.280 nan 0.000 0.468 373 H N 1.577 120.708 119.070 0.102 0.000 2.463 373 H HA 0.273 4.828 4.556 -0.002 0.000 0.332 373 H C 0.978 176.163 175.328 -0.239 0.000 1.127 373 H CA -0.403 55.652 56.048 0.012 0.000 1.238 373 H CB 1.864 31.608 29.762 -0.028 0.000 1.478 373 H HN 0.708 nan 8.280 nan 0.000 0.499 374 R N 2.002 122.333 120.500 -0.281 0.000 2.174 374 R HA -0.207 4.132 4.340 -0.002 0.000 0.253 374 R C 1.338 177.345 176.300 -0.488 0.000 1.165 374 R CA 1.595 57.201 56.100 -0.823 0.000 0.984 374 R CB 0.072 30.185 30.300 -0.312 0.000 0.873 374 R HN 0.584 nan 8.270 nan 0.000 0.456 375 N N -0.264 118.307 118.700 -0.216 0.000 2.120 375 N HA -0.128 4.611 4.740 -0.002 0.000 0.188 375 N C 1.699 177.090 175.510 -0.199 0.000 1.024 375 N CA 1.703 54.655 53.050 -0.163 0.000 0.852 375 N CB -0.221 38.215 38.487 -0.085 0.000 1.003 375 N HN 0.186 nan 8.380 nan 0.000 0.424 376 S N 1.105 116.695 115.700 -0.183 0.000 2.359 376 S HA -0.121 4.348 4.470 -0.002 0.000 0.224 376 S C 2.130 176.528 174.600 -0.336 0.000 1.035 376 S CA 1.334 59.407 58.200 -0.211 0.000 1.018 376 S CB -0.288 62.841 63.200 -0.118 0.000 0.876 376 S HN 0.509 nan 8.310 nan 0.000 0.448 377 A N 0.964 123.526 122.820 -0.430 0.000 1.969 377 A HA 0.034 4.353 4.320 -0.002 0.000 0.218 377 A C 2.044 179.441 177.584 -0.312 0.000 1.169 377 A CA 0.860 52.650 52.037 -0.411 0.000 0.635 377 A CB -0.614 18.048 19.000 -0.564 0.000 0.810 377 A HN 0.476 nan 8.150 nan 0.000 0.445 378 I N -0.675 119.712 120.570 -0.304 0.000 2.142 378 I HA -0.251 3.917 4.170 -0.002 0.000 0.240 378 I C 2.488 178.496 176.117 -0.181 0.000 1.078 378 I CA 1.883 63.059 61.300 -0.205 0.000 1.343 378 I CB -0.162 37.734 38.000 -0.173 0.000 1.046 378 I HN 0.299 nan 8.210 nan 0.000 0.405 379 K N 0.728 121.002 120.400 -0.211 0.000 2.459 379 K HA 0.033 4.352 4.320 -0.002 0.000 0.193 379 K C 1.724 178.142 176.600 -0.302 0.000 1.030 379 K CA 0.715 56.864 56.287 -0.229 0.000 1.026 379 K CB 0.180 32.537 32.500 -0.239 0.000 0.809 379 K HN 0.290 nan 8.250 nan 0.000 0.504 380 A N 0.059 122.695 122.820 -0.308 0.000 2.147 380 A HA 0.226 4.545 4.320 -0.002 0.000 0.211 380 A C 1.157 178.598 177.584 -0.237 0.000 1.160 380 A CA 0.669 52.507 52.037 -0.332 0.000 0.781 380 A CB -0.007 18.792 19.000 -0.334 0.000 0.842 380 A HN 0.379 nan 8.150 nan 0.000 0.475 381 G N -0.838 107.861 108.800 -0.169 0.000 2.171 381 G HA2 -0.095 3.864 3.960 -0.002 0.000 0.238 381 G HA3 -0.095 3.864 3.960 -0.002 0.000 0.238 381 G C 0.402 175.276 174.900 -0.043 0.000 1.039 381 G CA 0.575 45.633 45.100 -0.070 0.000 0.759 381 G HN 1.685 nan 8.290 nan 0.000 0.501 382 V N -2.346 117.494 119.914 -0.124 0.000 2.925 382 V HA 0.593 4.712 4.120 -0.002 0.000 0.361 382 V C 1.616 177.678 176.094 -0.054 0.000 1.361 382 V CA 1.021 63.225 62.300 -0.161 0.000 1.184 382 V CB -0.067 31.583 31.823 -0.288 0.000 1.245 382 V HN 1.010 nan 8.190 nan 0.000 0.575 383 S N 0.785 116.462 115.700 -0.039 0.000 2.453 383 S HA 0.052 4.521 4.470 -0.002 0.000 0.231 383 S C 1.959 176.629 174.600 0.117 0.000 1.005 383 S CA 1.204 59.409 58.200 0.009 0.000 0.949 383 S CB 0.072 63.243 63.200 -0.048 0.000 0.774 383 S HN 1.132 nan 8.310 nan 0.000 0.510 384 A N 2.570 125.444 122.820 0.089 0.000 1.845 384 A HA 0.089 4.408 4.320 -0.002 0.000 0.215 384 A C 2.211 179.863 177.584 0.113 0.000 1.195 384 A CA 1.494 53.591 52.037 0.100 0.000 0.616 384 A CB -0.933 18.128 19.000 0.102 0.000 0.832 384 A HN 0.549 nan 8.150 nan 0.000 0.443 385 I N -1.818 118.821 120.570 0.115 0.000 2.163 385 I HA -0.264 3.905 4.170 -0.002 0.000 0.243 385 I C 2.378 178.563 176.117 0.114 0.000 1.085 385 I CA 1.768 63.128 61.300 0.100 0.000 1.347 385 I CB -0.429 37.621 38.000 0.083 0.000 1.044 385 I HN 0.447 nan 8.210 nan 0.000 0.408 386 F N 2.251 122.193 119.950 -0.013 0.000 2.063 386 F HA -0.351 4.175 4.527 -0.002 0.000 0.298 386 F C 2.242 178.046 175.800 0.007 0.000 1.109 386 F CA 2.180 60.175 58.000 -0.008 0.000 1.212 386 F CB -0.339 38.646 39.000 -0.025 0.000 0.973 386 F HN 0.137 nan 8.300 nan 0.000 0.480 387 D N 0.066 120.578 120.400 0.186 0.000 2.117 387 D HA -0.155 4.484 4.640 -0.002 0.000 0.198 387 D C 2.287 178.582 176.300 -0.008 0.000 0.982 387 D CA 1.598 55.642 54.000 0.073 0.000 0.828 387 D CB -0.471 40.410 40.800 0.135 0.000 0.967 387 D HN 0.486 nan 8.370 nan 0.000 0.464 388 R N 0.516 121.023 120.500 0.012 0.000 2.235 388 R HA 0.077 4.416 4.340 -0.002 0.000 0.213 388 R C 2.321 178.604 176.300 -0.029 0.000 1.059 388 R CA 0.415 56.512 56.100 -0.004 0.000 0.997 388 R CB -0.387 29.920 30.300 0.012 0.000 0.884 388 R HN 0.204 nan 8.270 nan 0.000 0.462 389 I N 1.521 122.058 120.570 -0.055 0.000 2.163 389 I HA -0.252 3.917 4.170 -0.002 0.000 0.240 389 I C 2.336 178.400 176.117 -0.089 0.000 1.081 389 I CA 1.357 62.616 61.300 -0.068 0.000 1.353 389 I CB -0.170 37.779 38.000 -0.086 0.000 1.054 389 I HN 0.089 nan 8.210 nan 0.000 0.407 390 L N -0.630 120.499 121.223 -0.155 0.000 2.056 390 L HA -0.200 4.139 4.340 -0.002 0.000 0.207 390 L C 2.695 179.519 176.870 -0.076 0.000 1.078 390 L CA 1.181 55.937 54.840 -0.140 0.000 0.749 390 L CB -0.535 41.396 42.059 -0.214 0.000 0.901 390 L HN 0.199 nan 8.230 nan 0.000 0.433 391 S N -0.327 115.337 115.700 -0.060 0.000 2.338 391 S HA -0.166 4.303 4.470 -0.002 0.000 0.218 391 S C 1.812 176.400 174.600 -0.020 0.000 1.032 391 S CA 1.376 59.559 58.200 -0.029 0.000 0.999 391 S CB -0.034 63.159 63.200 -0.012 0.000 0.905 391 S HN 0.425 nan 8.310 nan 0.000 0.439 392 E N -0.087 120.102 120.200 -0.018 0.000 2.299 392 E HA 0.090 4.439 4.350 -0.002 0.000 0.193 392 E C 1.661 178.254 176.600 -0.011 0.000 0.998 392 E CA 0.518 56.911 56.400 -0.012 0.000 0.851 392 E CB 0.133 29.828 29.700 -0.009 0.000 0.795 392 E HN 0.445 nan 8.360 nan 0.000 0.492 393 L N -0.600 120.615 121.223 -0.014 0.000 2.670 393 L HA 0.080 4.419 4.340 -0.002 0.000 0.177 393 L C 2.350 179.222 176.870 0.002 0.000 1.181 393 L CA 0.141 54.979 54.840 -0.002 0.000 0.856 393 L CB -0.386 41.674 42.059 0.001 0.000 1.205 393 L HN -0.081 nan 8.230 nan 0.000 0.506 394 S N 0.426 116.118 115.700 -0.013 0.000 2.359 394 S HA -0.201 4.268 4.470 -0.002 0.000 0.222 394 S C 1.973 176.554 174.600 -0.032 0.000 1.038 394 S CA 1.692 59.877 58.200 -0.025 0.000 1.051 394 S CB -0.426 62.741 63.200 -0.055 0.000 0.944 394 S HN 0.148 nan 8.310 nan 0.000 0.433 395 V N 2.090 121.984 119.914 -0.033 0.000 2.255 395 V HA -0.231 3.887 4.120 -0.002 0.000 0.247 395 V C 2.302 178.387 176.094 -0.015 0.000 1.051 395 V CA 1.809 64.093 62.300 -0.027 0.000 1.018 395 V CB -0.598 31.211 31.823 -0.022 0.000 0.641 395 V HN 0.445 nan 8.190 nan 0.000 0.445 396 K N -0.823 119.572 120.400 -0.009 0.000 2.147 396 K HA -0.113 4.206 4.320 -0.002 0.000 0.205 396 K C 2.141 178.745 176.600 0.006 0.000 1.049 396 K CA 1.442 57.728 56.287 -0.002 0.000 0.936 396 K CB -0.233 32.265 32.500 -0.003 0.000 0.722 396 K HN 0.425 nan 8.250 nan 0.000 0.446 397 M N 0.691 120.301 119.600 0.017 0.000 2.099 397 M HA -0.162 4.317 4.480 -0.002 0.000 0.262 397 M C 2.369 178.689 176.300 0.033 0.000 1.067 397 M CA 1.509 56.837 55.300 0.047 0.000 1.124 397 M CB -0.211 32.449 32.600 0.100 0.000 1.353 397 M HN 0.027 nan 8.290 nan 0.000 0.410 398 K N 0.728 121.126 120.400 -0.004 0.000 2.009 398 K HA -0.229 4.090 4.320 -0.002 0.000 0.210 398 K C 2.140 178.737 176.600 -0.005 0.000 1.049 398 K CA 1.666 57.936 56.287 -0.027 0.000 0.929 398 K CB -0.219 32.247 32.500 -0.057 0.000 0.714 398 K HN 0.160 nan 8.250 nan 0.000 0.440 399 R N 0.594 121.092 120.500 -0.003 0.000 2.139 399 R HA -0.121 4.218 4.340 -0.002 0.000 0.243 399 R C 1.982 178.289 176.300 0.012 0.000 1.145 399 R CA 1.424 57.526 56.100 0.003 0.000 0.976 399 R CB -0.143 30.157 30.300 0.001 0.000 0.866 399 R HN 0.292 nan 8.270 nan 0.000 0.449 400 L N 0.485 121.716 121.223 0.013 0.000 2.558 400 L HA 0.064 4.403 4.340 -0.002 0.000 0.225 400 L C -0.025 176.854 176.870 0.014 0.000 1.128 400 L CA 0.070 54.916 54.840 0.009 0.000 0.868 400 L CB 0.014 42.071 42.059 -0.004 0.000 1.006 400 L HN 0.296 nan 8.230 nan 0.000 0.454 401 N N 0.638 119.361 118.700 0.039 0.000 2.780 401 N HA -0.181 4.558 4.740 -0.002 0.000 0.248 401 N C -0.179 175.378 175.510 0.078 0.000 1.102 401 N CA 0.393 53.491 53.050 0.079 0.000 0.697 401 N CB -1.446 37.119 38.487 0.130 0.000 1.028 401 N HN 0.111 nan 8.380 nan 0.000 0.554 402 L N 1.888 123.166 121.223 0.092 0.000 2.499 402 L HA 0.068 4.407 4.340 -0.002 0.000 0.273 402 L C 0.709 177.769 176.870 0.317 0.000 1.195 402 L CA 0.242 55.158 54.840 0.127 0.000 0.882 402 L CB 0.451 42.625 42.059 0.191 0.000 1.133 402 L HN 0.224 nan 8.230 nan 0.000 0.483 403 D N 2.247 122.771 120.400 0.206 0.000 2.326 403 D HA 0.292 4.931 4.640 -0.002 0.000 0.248 403 D C 0.837 177.094 176.300 -0.072 0.000 1.001 403 D CA -0.756 53.416 54.000 0.287 0.000 0.961 403 D CB 0.830 41.848 40.800 0.364 0.000 1.183 403 D HN 0.383 nan 8.370 nan 0.000 0.502 404 R N 0.396 120.808 120.500 -0.146 0.000 2.096 404 R HA -0.114 4.225 4.340 -0.002 0.000 0.240 404 R C 1.965 178.038 176.300 -0.380 0.000 1.139 404 R CA 1.769 57.552 56.100 -0.529 0.000 0.952 404 R CB -0.334 29.849 30.300 -0.195 0.000 0.854 404 R HN 0.531 nan 8.270 nan 0.000 0.436 405 R N 0.191 120.562 120.500 -0.216 0.000 2.091 405 R HA -0.111 4.228 4.340 -0.002 0.000 0.238 405 R C 2.157 178.269 176.300 -0.313 0.000 1.136 405 R CA 2.131 58.075 56.100 -0.260 0.000 0.959 405 R CB -0.139 29.966 30.300 -0.324 0.000 0.856 405 R HN 0.437 nan 8.270 nan 0.000 0.437 406 E N -0.145 119.877 120.200 -0.297 0.000 2.106 406 E HA -0.195 4.154 4.350 -0.002 0.000 0.192 406 E C 1.851 178.332 176.600 -0.198 0.000 0.984 406 E CA 0.975 57.250 56.400 -0.207 0.000 0.806 406 E CB -0.144 29.494 29.700 -0.103 0.000 0.750 406 E HN 0.146 nan 8.360 nan 0.000 0.458 407 L N 1.040 122.078 121.223 -0.309 0.000 2.127 407 L HA -0.184 4.155 4.340 -0.002 0.000 0.211 407 L C 2.095 178.807 176.870 -0.263 0.000 1.089 407 L CA 1.606 56.242 54.840 -0.339 0.000 0.757 407 L CB -0.269 41.391 42.059 -0.665 0.000 0.899 407 L HN -0.073 nan 8.230 nan 0.000 0.434 408 S N -1.586 113.960 115.700 -0.257 0.000 2.368 408 S HA -0.198 4.271 4.470 -0.002 0.000 0.225 408 S C 2.044 176.597 174.600 -0.078 0.000 1.030 408 S CA 1.389 59.490 58.200 -0.165 0.000 0.999 408 S CB -0.720 62.398 63.200 -0.137 0.000 0.844 408 S HN 0.640 nan 8.310 nan 0.000 0.459 409 C N 1.419 120.678 119.300 -0.067 0.000 2.432 409 C HA 0.036 4.495 4.460 -0.002 0.000 0.277 409 C C 2.514 177.509 174.990 0.008 0.000 1.249 409 C CA 0.429 59.452 59.018 0.008 0.000 1.725 409 C CB -1.505 26.253 27.740 0.029 0.000 2.028 409 C HN 0.533 nan 8.230 nan 0.000 0.477 410 L N 0.551 121.753 121.223 -0.034 0.000 2.042 410 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 410 L C 2.640 179.490 176.870 -0.033 0.000 1.076 410 L CA 1.591 56.413 54.840 -0.031 0.000 0.749 410 L CB -0.641 41.385 42.059 -0.055 0.000 0.893 410 L HN 0.427 nan 8.230 nan 0.000 0.432 411 K N -0.081 120.283 120.400 -0.060 0.000 2.148 411 K HA -0.099 4.220 4.320 -0.002 0.000 0.204 411 K C 2.213 178.791 176.600 -0.036 0.000 1.050 411 K CA 1.215 57.464 56.287 -0.063 0.000 0.942 411 K CB -0.166 32.262 32.500 -0.120 0.000 0.724 411 K HN 0.277 nan 8.250 nan 0.000 0.446 412 A N 1.641 124.451 122.820 -0.017 0.000 1.898 412 A HA -0.102 4.217 4.320 -0.002 0.000 0.216 412 A C 2.103 179.670 177.584 -0.030 0.000 1.181 412 A CA 1.013 53.011 52.037 -0.066 0.000 0.620 412 A CB -0.495 18.552 19.000 0.079 0.000 0.819 412 A HN 0.138 nan 8.150 nan 0.000 0.442 413 I N -0.193 120.396 120.570 0.032 0.000 2.208 413 I HA -0.300 3.869 4.170 -0.002 0.000 0.245 413 I C 2.317 178.444 176.117 0.018 0.000 1.097 413 I CA 1.456 62.767 61.300 0.020 0.000 1.363 413 I CB -0.339 37.671 38.000 0.017 0.000 1.051 413 I HN 0.337 nan 8.210 nan 0.000 0.413 414 I N -0.041 120.525 120.570 -0.007 0.000 2.142 414 I HA -0.316 3.853 4.170 -0.002 0.000 0.240 414 I C 2.541 178.643 176.117 -0.024 0.000 1.078 414 I CA 1.204 62.498 61.300 -0.011 0.000 1.343 414 I CB -0.364 37.623 38.000 -0.023 0.000 1.046 414 I HN 0.220 nan 8.210 nan 0.000 0.405 415 L N 0.593 121.758 121.223 -0.096 0.000 1.990 415 L HA -0.215 4.124 4.340 -0.002 0.000 0.213 415 L C 0.925 177.740 176.870 -0.093 0.000 1.072 415 L CA 1.844 56.582 54.840 -0.170 0.000 0.755 415 L CB -0.814 41.001 42.059 -0.407 0.000 0.889 415 L HN 0.137 nan 8.230 nan 0.000 0.432 416 Y N 1.095 121.409 120.300 0.024 0.000 2.604 416 Y HA 0.140 4.689 4.550 -0.002 0.000 0.341 416 Y C 0.465 176.367 175.900 0.004 0.000 1.249 416 Y CA -0.316 57.798 58.100 0.023 0.000 1.926 416 Y CB -1.502 36.964 38.460 0.009 0.000 1.941 416 Y HN 0.314 nan 8.280 nan 0.000 0.426 417 N N 3.535 122.321 118.700 0.142 0.000 2.501 417 N HA 0.180 4.919 4.740 -0.002 0.000 0.245 417 N C -1.995 173.562 175.510 0.077 0.000 0.974 417 N CA -1.900 51.203 53.050 0.089 0.000 0.941 417 N CB 1.377 39.901 38.487 0.063 0.000 1.122 417 N HN 0.091 nan 8.380 nan 0.000 0.507 418 P HA 0.075 nan 4.420 nan 0.000 0.245 418 P C -0.415 176.905 177.300 0.034 0.000 1.206 418 P CA 0.515 63.640 63.100 0.043 0.000 0.781 418 P CB 0.455 32.173 31.700 0.031 0.000 0.994 419 D N 0.263 120.686 120.400 0.037 0.000 2.336 419 D HA 0.155 4.794 4.640 -0.002 0.000 0.228 419 D C 0.839 177.156 176.300 0.029 0.000 1.120 419 D CA 0.050 54.068 54.000 0.031 0.000 0.839 419 D CB 0.250 41.069 40.800 0.031 0.000 0.932 419 D HN 0.310 nan 8.370 nan 0.000 0.509 420 I N 0.936 121.525 120.570 0.032 0.000 2.472 420 I HA 0.111 4.280 4.170 -0.002 0.000 0.290 420 I C 1.075 177.208 176.117 0.027 0.000 1.016 420 I CA -0.766 60.553 61.300 0.033 0.000 1.348 420 I CB 1.041 39.066 38.000 0.042 0.000 1.417 420 I HN -0.308 nan 8.210 nan 0.000 0.521 421 R N 4.188 124.703 120.500 0.025 0.000 2.570 421 R HA 0.206 4.545 4.340 -0.002 0.000 0.277 421 R C 1.027 177.340 176.300 0.022 0.000 1.039 421 R CA 1.207 57.320 56.100 0.021 0.000 1.065 421 R CB 0.195 30.507 30.300 0.021 0.000 0.964 421 R HN 0.978 nan 8.270 nan 0.000 0.428 422 G N 3.830 112.640 108.800 0.016 0.000 2.217 422 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.246 422 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.246 422 G C 0.328 175.233 174.900 0.009 0.000 0.990 422 G CA 0.037 45.145 45.100 0.014 0.000 0.627 422 G HN 0.581 nan 8.290 nan 0.000 0.522 423 I N 0.627 121.203 120.570 0.010 0.000 2.648 423 I HA 0.187 4.356 4.170 -0.002 0.000 0.284 423 I C 1.571 177.685 176.117 -0.004 0.000 1.153 423 I CA 0.110 61.412 61.300 0.003 0.000 1.426 423 I CB 1.242 39.247 38.000 0.009 0.000 1.381 423 I HN 0.015 nan 8.210 nan 0.000 0.571 424 K N 2.578 122.971 120.400 -0.013 0.000 2.121 424 K HA 0.102 4.421 4.320 -0.002 0.000 0.203 424 K C 0.811 177.400 176.600 -0.018 0.000 1.041 424 K CA 0.861 57.139 56.287 -0.016 0.000 0.969 424 K CB 0.202 32.689 32.500 -0.022 0.000 0.799 424 K HN 0.492 nan 8.250 nan 0.000 0.456 425 S N 1.690 117.376 115.700 -0.024 0.000 3.513 425 S HA 0.202 4.671 4.470 -0.002 0.000 0.209 425 S C 0.690 175.278 174.600 -0.020 0.000 1.446 425 S CA -0.250 57.934 58.200 -0.026 0.000 1.150 425 S CB 0.068 63.247 63.200 -0.036 0.000 1.266 425 S HN 0.162 nan 8.310 nan 0.000 0.502 426 R N 1.640 122.133 120.500 -0.012 0.000 2.083 426 R HA -0.142 4.197 4.340 -0.002 0.000 0.237 426 R C 2.501 178.792 176.300 -0.016 0.000 1.137 426 R CA 1.546 57.643 56.100 -0.006 0.000 0.951 426 R CB -0.497 29.803 30.300 -0.000 0.000 0.851 426 R HN 0.565 nan 8.270 nan 0.000 0.434 427 A N 1.300 124.106 122.820 -0.023 0.000 1.865 427 A HA -0.258 4.061 4.320 -0.002 0.000 0.217 427 A C 2.090 179.639 177.584 -0.058 0.000 1.191 427 A CA 1.853 53.869 52.037 -0.034 0.000 0.623 427 A CB -0.508 18.473 19.000 -0.032 0.000 0.826 427 A HN 0.334 nan 8.150 nan 0.000 0.444 428 E N 0.235 120.396 120.200 -0.064 0.000 2.110 428 E HA -0.147 4.202 4.350 -0.002 0.000 0.193 428 E C 1.644 178.169 176.600 -0.126 0.000 0.988 428 E CA 1.558 57.897 56.400 -0.102 0.000 0.804 428 E CB -0.428 29.224 29.700 -0.079 0.000 0.745 428 E HN 0.651 nan 8.360 nan 0.000 0.458 429 I N 0.284 120.811 120.570 -0.071 0.000 2.252 429 I HA -0.179 3.990 4.170 -0.002 0.000 0.245 429 I C 2.383 178.447 176.117 -0.089 0.000 1.102 429 I CA 1.299 62.569 61.300 -0.049 0.000 1.385 429 I CB -0.287 37.739 38.000 0.043 0.000 1.064 429 I HN 0.166 nan 8.210 nan 0.000 0.414 430 E N 1.200 121.364 120.200 -0.061 0.000 2.077 430 E HA -0.278 4.071 4.350 -0.002 0.000 0.193 430 E C 2.075 178.608 176.600 -0.112 0.000 0.989 430 E CA 1.645 58.010 56.400 -0.059 0.000 0.800 430 E CB -0.222 29.462 29.700 -0.026 0.000 0.746 430 E HN 0.230 nan 8.360 nan 0.000 0.452 431 M N -0.541 118.977 119.600 -0.137 0.000 2.159 431 M HA -0.132 4.347 4.480 -0.002 0.000 0.263 431 M C 2.101 178.251 176.300 -0.251 0.000 1.063 431 M CA 1.335 56.532 55.300 -0.172 0.000 1.110 431 M CB -0.365 32.130 32.600 -0.175 0.000 1.374 431 M HN 0.301 nan 8.290 nan 0.000 0.411 432 C N -0.842 118.266 119.300 -0.320 0.000 2.446 432 C HA -0.112 4.347 4.460 -0.002 0.000 0.277 432 C C 2.801 177.567 174.990 -0.375 0.000 1.275 432 C CA 1.291 60.038 59.018 -0.451 0.000 1.727 432 C CB -1.037 26.025 27.740 -1.129 0.000 2.010 432 C HN 0.614 nan 8.230 nan 0.000 0.486 433 R N 1.194 121.517 120.500 -0.295 0.000 2.081 433 R HA -0.149 4.190 4.340 -0.002 0.000 0.235 433 R C 1.959 178.000 176.300 -0.431 0.000 1.131 433 R CA 1.760 57.721 56.100 -0.231 0.000 0.960 433 R CB -0.335 29.840 30.300 -0.208 0.000 0.856 433 R HN 0.597 nan 8.270 nan 0.000 0.436 434 E N 0.182 120.216 120.200 -0.277 0.000 2.150 434 E HA -0.157 4.192 4.350 -0.002 0.000 0.193 434 E C 1.860 178.400 176.600 -0.099 0.000 0.985 434 E CA 1.127 57.469 56.400 -0.096 0.000 0.814 434 E CB 0.132 29.837 29.700 0.008 0.000 0.752 434 E HN 0.392 nan 8.360 nan 0.000 0.466 435 K N 0.331 120.568 120.400 -0.272 0.000 2.217 435 K HA -0.054 4.265 4.320 -0.002 0.000 0.202 435 K C 2.050 178.491 176.600 -0.264 0.000 1.051 435 K CA 0.690 56.721 56.287 -0.428 0.000 0.952 435 K CB 0.176 32.053 32.500 -1.038 0.000 0.736 435 K HN -0.016 nan 8.250 nan 0.000 0.453 436 V N 0.605 120.457 119.914 -0.103 0.000 2.453 436 V HA -0.210 3.909 4.120 -0.002 0.000 0.247 436 V C 1.831 178.028 176.094 0.173 0.000 1.048 436 V CA 1.402 63.761 62.300 0.098 0.000 1.049 436 V CB -0.547 31.378 31.823 0.169 0.000 0.672 436 V HN 0.187 nan 8.190 nan 0.000 0.457 437 Y N 1.035 121.411 120.300 0.127 0.000 2.128 437 Y HA -0.211 4.338 4.550 -0.002 0.000 0.284 437 Y C 2.613 178.605 175.900 0.153 0.000 1.154 437 Y CA 1.027 59.266 58.100 0.231 0.000 1.149 437 Y CB -1.387 37.200 38.460 0.212 0.000 0.976 437 Y HN 0.207 nan 8.280 nan 0.000 0.505 438 A N -0.919 122.019 122.820 0.196 0.000 1.908 438 A HA -0.220 4.099 4.320 -0.002 0.000 0.218 438 A C 2.495 180.126 177.584 0.077 0.000 1.181 438 A CA 1.847 53.918 52.037 0.057 0.000 0.627 438 A CB -1.441 17.549 19.000 -0.017 0.000 0.818 438 A HN 0.562 nan 8.150 nan 0.000 0.445 439 C N -1.479 117.879 119.300 0.098 0.000 2.432 439 C HA -0.075 4.384 4.460 -0.002 0.000 0.277 439 C C 2.534 177.637 174.990 0.189 0.000 1.249 439 C CA 1.155 60.247 59.018 0.123 0.000 1.725 439 C CB -1.419 26.398 27.740 0.127 0.000 2.028 439 C HN 0.680 nan 8.230 nan 0.000 0.477 440 L N 1.562 122.935 121.223 0.249 0.000 2.012 440 L HA -0.148 4.191 4.340 -0.002 0.000 0.210 440 L C 2.062 179.152 176.870 0.367 0.000 1.073 440 L CA 2.492 57.523 54.840 0.318 0.000 0.748 440 L CB -1.032 41.259 42.059 0.388 0.000 0.891 440 L HN 0.347 nan 8.230 nan 0.000 0.431 441 D N -0.974 119.598 120.400 0.287 0.000 2.104 441 D HA -0.276 4.363 4.640 -0.002 0.000 0.194 441 D C 2.147 178.483 176.300 0.060 0.000 0.994 441 D CA 1.548 55.561 54.000 0.023 0.000 0.830 441 D CB -0.087 40.484 40.800 -0.381 0.000 0.959 441 D HN 0.562 nan 8.370 nan 0.000 0.452 442 E N -1.275 118.968 120.200 0.072 0.000 2.058 442 E HA -0.313 4.036 4.350 -0.002 0.000 0.194 442 E C 2.035 178.699 176.600 0.107 0.000 0.997 442 E CA 1.287 57.726 56.400 0.065 0.000 0.801 442 E CB -0.214 29.524 29.700 0.064 0.000 0.746 442 E HN 0.503 nan 8.360 nan 0.000 0.450 443 H N 0.049 119.174 119.070 0.091 0.000 2.270 443 H HA -0.171 4.384 4.556 -0.002 0.000 0.299 443 H C 2.374 177.795 175.328 0.155 0.000 1.077 443 H CA 2.341 58.457 56.048 0.112 0.000 1.294 443 H CB -0.815 29.023 29.762 0.127 0.000 1.371 443 H HN 0.339 nan 8.280 nan 0.000 0.491 444 C N 1.283 120.759 119.300 0.293 0.000 2.376 444 C HA -0.171 4.288 4.460 -0.002 0.000 0.275 444 C C 2.611 177.693 174.990 0.153 0.000 1.200 444 C CA 1.669 60.853 59.018 0.277 0.000 1.756 444 C CB -1.132 26.785 27.740 0.295 0.000 2.050 444 C HN 0.631 nan 8.230 nan 0.000 0.460 445 R N -0.407 120.146 120.500 0.089 0.000 2.323 445 R HA 0.069 4.408 4.340 -0.002 0.000 0.198 445 R C 1.467 177.764 176.300 -0.005 0.000 0.988 445 R CA 0.336 56.461 56.100 0.041 0.000 1.041 445 R CB -0.112 30.198 30.300 0.017 0.000 0.926 445 R HN 0.519 nan 8.270 nan 0.000 0.476 446 L N -0.364 120.831 121.223 -0.048 0.000 2.467 446 L HA 0.140 4.479 4.340 -0.002 0.000 0.213 446 L C 1.247 178.019 176.870 -0.163 0.000 1.053 446 L CA 1.429 56.213 54.840 -0.093 0.000 0.847 446 L CB 0.510 42.512 42.059 -0.096 0.000 1.075 446 L HN -0.087 nan 8.230 nan 0.000 0.479 447 E N -1.472 118.561 120.200 -0.278 0.000 2.476 447 E HA 0.150 4.499 4.350 -0.002 0.000 0.199 447 E C -0.225 176.001 176.600 -0.622 0.000 1.021 447 E CA 0.084 56.221 56.400 -0.439 0.000 0.907 447 E CB 0.371 29.711 29.700 -0.600 0.000 0.974 447 E HN 0.463 nan 8.360 nan 0.000 0.489 448 H N 0.744 119.780 119.070 -0.057 0.000 2.535 448 H HA 0.205 4.760 4.556 -0.002 0.000 0.232 448 H C -2.384 172.947 175.328 0.005 0.000 1.405 448 H CA -1.499 54.548 56.048 -0.001 0.000 1.224 448 H CB 0.544 30.328 29.762 0.037 0.000 1.763 448 H HN 0.146 nan 8.280 nan 0.000 0.529 449 P HA 0.199 nan 4.420 nan 0.000 0.274 449 P C 0.975 178.299 177.300 0.040 0.000 1.246 449 P CA 0.327 63.446 63.100 0.032 0.000 0.795 449 P CB 1.543 33.241 31.700 -0.003 0.000 1.006 450 G N -0.561 108.259 108.800 0.033 0.000 2.154 450 G HA2 -0.121 3.838 3.960 -0.002 0.000 0.186 450 G HA3 -0.121 3.838 3.960 -0.002 0.000 0.186 450 G C -0.430 174.492 174.900 0.037 0.000 1.000 450 G CA 0.157 45.275 45.100 0.030 0.000 0.664 450 G HN 0.813 nan 8.290 nan 0.000 0.513 451 D N -0.013 120.413 120.400 0.044 0.000 2.251 451 D HA 0.325 4.964 4.640 -0.002 0.000 0.210 451 D C 0.583 176.915 176.300 0.053 0.000 1.304 451 D CA 0.240 54.268 54.000 0.046 0.000 0.912 451 D CB 0.067 40.898 40.800 0.053 0.000 1.553 451 D HN 0.124 nan 8.370 nan 0.000 0.526 452 D N 0.950 121.374 120.400 0.040 0.000 2.363 452 D HA 0.110 4.749 4.640 -0.002 0.000 0.220 452 D C 1.693 178.029 176.300 0.060 0.000 0.994 452 D CA 0.337 54.361 54.000 0.041 0.000 0.890 452 D CB 0.261 41.072 40.800 0.019 0.000 0.906 452 D HN 0.349 nan 8.370 nan 0.000 0.530 453 G N -0.025 108.811 108.800 0.060 0.000 3.088 453 G HA2 -0.075 3.884 3.960 -0.002 0.000 0.217 453 G HA3 -0.075 3.884 3.960 -0.002 0.000 0.217 453 G C 1.392 176.339 174.900 0.079 0.000 1.159 453 G CA -0.398 44.742 45.100 0.065 0.000 0.760 453 G HN 0.136 nan 8.290 nan 0.000 0.550 454 R N -0.256 120.299 120.500 0.092 0.000 2.080 454 R HA -0.126 4.213 4.340 -0.002 0.000 0.236 454 R C 2.080 178.442 176.300 0.104 0.000 1.137 454 R CA 1.496 57.646 56.100 0.085 0.000 0.943 454 R CB -0.469 29.888 30.300 0.095 0.000 0.846 454 R HN 0.311 nan 8.270 nan 0.000 0.431 455 F N 1.123 121.078 119.950 0.008 0.000 2.063 455 F HA -0.308 4.217 4.527 -0.002 0.000 0.298 455 F C 2.171 177.963 175.800 -0.013 0.000 1.109 455 F CA 2.121 60.123 58.000 0.003 0.000 1.212 455 F CB -0.659 38.338 39.000 -0.004 0.000 0.973 455 F HN 0.162 nan 8.300 nan 0.000 0.480 456 A N -0.229 122.640 122.820 0.081 0.000 1.933 456 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 456 A C 2.216 179.746 177.584 -0.089 0.000 1.175 456 A CA 2.535 54.548 52.037 -0.040 0.000 0.628 456 A CB -1.635 17.400 19.000 0.059 0.000 0.814 456 A HN 0.598 nan 8.150 nan 0.000 0.444 457 Q N -0.118 119.657 119.800 -0.043 0.000 2.079 457 Q HA 0.014 4.353 4.340 -0.002 0.000 0.200 457 Q C 2.144 178.101 176.000 -0.073 0.000 0.974 457 Q CA 1.562 57.340 55.803 -0.042 0.000 0.840 457 Q CB -1.029 27.701 28.738 -0.014 0.000 0.898 457 Q HN 0.718 nan 8.270 nan 0.000 0.430 458 L N -0.145 121.017 121.223 -0.102 0.000 2.042 458 L HA -0.150 4.189 4.340 -0.002 0.000 0.210 458 L C 2.695 179.482 176.870 -0.138 0.000 1.076 458 L CA 1.176 55.949 54.840 -0.112 0.000 0.749 458 L CB -0.407 41.577 42.059 -0.125 0.000 0.893 458 L HN 0.386 nan 8.230 nan 0.000 0.432 459 L N -0.608 120.484 121.223 -0.219 0.000 2.201 459 L HA -0.194 4.145 4.340 -0.002 0.000 0.212 459 L C 2.419 179.228 176.870 -0.102 0.000 1.105 459 L CA 0.717 55.443 54.840 -0.189 0.000 0.775 459 L CB -0.362 41.520 42.059 -0.294 0.000 0.913 459 L HN 0.308 nan 8.230 nan 0.000 0.440 460 L N -0.517 120.654 121.223 -0.086 0.000 2.265 460 L HA -0.164 4.175 4.340 -0.002 0.000 0.215 460 L C 2.644 179.492 176.870 -0.037 0.000 1.117 460 L CA 0.632 55.441 54.840 -0.051 0.000 0.782 460 L CB -0.442 41.593 42.059 -0.039 0.000 0.914 460 L HN 0.283 nan 8.230 nan 0.000 0.441 461 R N -0.001 120.475 120.500 -0.040 0.000 2.189 461 R HA -0.037 4.302 4.340 -0.002 0.000 0.223 461 R C 2.118 178.404 176.300 -0.024 0.000 1.092 461 R CA 0.815 56.899 56.100 -0.027 0.000 0.989 461 R CB -0.595 29.691 30.300 -0.023 0.000 0.876 461 R HN 0.410 nan 8.270 nan 0.000 0.457 462 L N 0.649 121.856 121.223 -0.028 0.000 2.012 462 L HA -0.144 4.194 4.340 -0.002 0.000 0.210 462 L C -0.540 176.321 176.870 -0.016 0.000 1.073 462 L CA 1.622 56.450 54.840 -0.019 0.000 0.748 462 L CB -1.607 40.446 42.059 -0.011 0.000 0.891 462 L HN 0.098 nan 8.230 nan 0.000 0.431 463 P HA -0.156 nan 4.420 nan 0.000 0.216 463 P C 1.449 178.740 177.300 -0.015 0.000 1.150 463 P CA 1.687 64.779 63.100 -0.013 0.000 0.837 463 P CB 0.008 31.701 31.700 -0.012 0.000 0.786 464 A N -0.642 122.168 122.820 -0.016 0.000 1.898 464 A HA -0.163 4.155 4.320 -0.002 0.000 0.216 464 A C 2.235 179.808 177.584 -0.017 0.000 1.181 464 A CA 1.232 53.261 52.037 -0.014 0.000 0.620 464 A CB -1.633 17.359 19.000 -0.013 0.000 0.819 464 A HN 0.122 nan 8.150 nan 0.000 0.442 465 L N -0.930 120.281 121.223 -0.019 0.000 2.017 465 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 465 L C 2.852 179.702 176.870 -0.033 0.000 1.073 465 L CA 1.929 56.755 54.840 -0.024 0.000 0.745 465 L CB -0.335 41.709 42.059 -0.024 0.000 0.894 465 L HN 0.514 nan 8.230 nan 0.000 0.432 466 R N -0.926 119.556 120.500 -0.030 0.000 2.073 466 R HA -0.205 4.134 4.340 -0.002 0.000 0.234 466 R C 2.510 178.786 176.300 -0.039 0.000 1.134 466 R CA 1.864 57.942 56.100 -0.036 0.000 0.952 466 R CB -0.302 29.982 30.300 -0.026 0.000 0.850 466 R HN 0.259 nan 8.270 nan 0.000 0.433 467 S N 0.311 115.994 115.700 -0.029 0.000 2.353 467 S HA -0.124 4.345 4.470 -0.002 0.000 0.222 467 S C 1.971 176.554 174.600 -0.028 0.000 1.035 467 S CA 1.510 59.693 58.200 -0.027 0.000 1.025 467 S CB -0.225 62.964 63.200 -0.019 0.000 0.902 467 S HN 0.376 nan 8.310 nan 0.000 0.440 468 I N 0.985 121.541 120.570 -0.022 0.000 2.226 468 I HA -0.148 4.021 4.170 -0.002 0.000 0.245 468 I C 2.748 178.848 176.117 -0.028 0.000 1.100 468 I CA 1.396 62.688 61.300 -0.014 0.000 1.374 468 I CB -0.564 37.430 38.000 -0.010 0.000 1.057 468 I HN 0.377 nan 8.210 nan 0.000 0.413 469 S N 1.101 116.770 115.700 -0.052 0.000 2.383 469 S HA -0.147 4.322 4.470 -0.002 0.000 0.229 469 S C 2.055 176.594 174.600 -0.101 0.000 1.030 469 S CA 1.289 59.433 58.200 -0.093 0.000 1.002 469 S CB -0.298 62.833 63.200 -0.114 0.000 0.829 469 S HN 0.358 nan 8.310 nan 0.000 0.467 470 L N 0.512 121.687 121.223 -0.080 0.000 2.141 470 L HA -0.023 4.316 4.340 -0.002 0.000 0.209 470 L C 2.744 179.564 176.870 -0.084 0.000 1.094 470 L CA 1.172 55.959 54.840 -0.088 0.000 0.763 470 L CB -0.348 41.666 42.059 -0.075 0.000 0.908 470 L HN 0.276 nan 8.230 nan 0.000 0.437 471 K N -0.753 119.615 120.400 -0.053 0.000 2.062 471 K HA -0.125 4.194 4.320 -0.002 0.000 0.205 471 K C 2.244 178.851 176.600 0.012 0.000 1.051 471 K CA 1.354 57.619 56.287 -0.036 0.000 0.941 471 K CB -0.225 32.285 32.500 0.018 0.000 0.719 471 K HN 0.344 nan 8.250 nan 0.000 0.440 472 C N 1.051 120.371 119.300 0.034 0.000 2.413 472 C HA -0.153 4.306 4.460 -0.002 0.000 0.276 472 C C 2.813 177.827 174.990 0.040 0.000 1.248 472 C CA 0.956 60.013 59.018 0.065 0.000 1.742 472 C CB -0.706 27.033 27.740 -0.002 0.000 2.017 472 C HN 0.567 nan 8.230 nan 0.000 0.481 473 Q N 0.835 120.623 119.800 -0.019 0.000 2.061 473 Q HA -0.242 4.097 4.340 -0.002 0.000 0.204 473 Q C 1.574 177.596 176.000 0.036 0.000 0.984 473 Q CA 2.234 58.061 55.803 0.040 0.000 0.846 473 Q CB -0.220 28.483 28.738 -0.059 0.000 0.902 473 Q HN 0.567 nan 8.270 nan 0.000 0.421 474 D N -0.502 119.827 120.400 -0.117 0.000 2.133 474 D HA -0.195 4.444 4.640 -0.002 0.000 0.195 474 D C 1.797 177.924 176.300 -0.288 0.000 0.997 474 D CA 1.263 55.135 54.000 -0.213 0.000 0.840 474 D CB -0.252 40.381 40.800 -0.278 0.000 0.947 474 D HN 0.422 nan 8.370 nan 0.000 0.452 475 H N -0.208 118.704 119.070 -0.264 0.000 2.389 475 H HA 0.016 4.571 4.556 -0.002 0.000 0.299 475 H C 2.380 177.222 175.328 -0.810 0.000 1.081 475 H CA 0.597 56.221 56.048 -0.707 0.000 1.345 475 H CB -0.210 29.259 29.762 -0.489 0.000 1.393 475 H HN 0.197 nan 8.280 nan 0.000 0.520 476 L N -0.345 120.814 121.223 -0.107 0.000 1.989 476 L HA -0.206 4.133 4.340 -0.002 0.000 0.211 476 L C 2.450 179.313 176.870 -0.011 0.000 1.071 476 L CA 1.296 56.144 54.840 0.014 0.000 0.749 476 L CB -0.575 41.605 42.059 0.200 0.000 0.890 476 L HN 0.104 nan 8.230 nan 0.000 0.431 477 F N -0.466 119.418 119.950 -0.110 0.000 2.146 477 F HA -0.193 4.332 4.527 -0.002 0.000 0.298 477 F C 2.371 178.130 175.800 -0.069 0.000 1.096 477 F CA 1.069 59.033 58.000 -0.060 0.000 1.275 477 F CB -0.642 38.337 39.000 -0.035 0.000 1.008 477 F HN -0.059 nan 8.300 nan 0.000 0.480 478 L N -1.017 120.217 121.223 0.019 0.000 2.042 478 L HA -0.265 4.074 4.340 -0.002 0.000 0.210 478 L C 2.179 179.188 176.870 0.232 0.000 1.076 478 L CA 1.500 56.353 54.840 0.021 0.000 0.749 478 L CB -0.332 41.636 42.059 -0.152 0.000 0.893 478 L HN 0.028 nan 8.230 nan 0.000 0.432 479 F N 0.444 120.443 119.950 0.083 0.000 2.512 479 F HA 0.117 4.643 4.527 -0.001 0.000 0.296 479 F C 2.056 177.858 175.800 0.004 0.000 1.110 479 F CA 0.723 58.750 58.000 0.046 0.000 1.446 479 F CB -1.341 37.690 39.000 0.052 0.000 1.092 479 F HN 0.159 nan 8.300 nan 0.000 0.554 480 R N 1.137 121.714 120.500 0.128 0.000 3.418 480 R HA -0.184 4.155 4.340 -0.002 0.000 0.274 480 R C 0.491 176.771 176.300 -0.033 0.000 1.108 480 R CA 1.136 57.235 56.100 -0.001 0.000 0.741 480 R CB -3.518 26.795 30.300 0.021 0.000 1.223 480 R HN 0.681 nan 8.270 nan 0.000 0.434 481 I N -1.677 118.875 120.570 -0.031 0.000 3.874 481 I HA 0.329 4.498 4.170 -0.002 0.000 0.331 481 I C 0.680 176.677 176.117 -0.200 0.000 1.489 481 I CA 0.230 61.495 61.300 -0.057 0.000 1.187 481 I CB 0.432 38.451 38.000 0.032 0.000 1.150 481 I HN 0.494 nan 8.210 nan 0.000 0.412 482 T N -2.022 112.334 114.554 -0.330 0.000 2.945 482 T HA 0.423 4.772 4.350 -0.002 0.000 0.286 482 T C 0.190 174.612 174.700 -0.462 0.000 1.025 482 T CA -0.546 61.184 62.100 -0.618 0.000 1.039 482 T CB 2.003 70.344 68.868 -0.878 0.000 1.068 482 T HN 0.193 nan 8.240 nan 0.000 0.497 483 S N 0.412 115.799 115.700 -0.523 0.000 2.573 483 S HA 0.056 4.525 4.470 -0.002 0.000 0.277 483 S C 1.243 175.769 174.600 -0.123 0.000 1.346 483 S CA -0.179 57.890 58.200 -0.219 0.000 1.034 483 S CB -0.063 63.089 63.200 -0.081 0.000 0.879 483 S HN 0.825 nan 8.310 nan 0.000 0.528 484 D N 2.365 122.725 120.400 -0.066 0.000 2.317 484 D HA -0.059 4.580 4.640 -0.002 0.000 0.211 484 D C 0.763 177.063 176.300 -0.001 0.000 0.966 484 D CA 0.385 54.364 54.000 -0.034 0.000 0.876 484 D CB -0.056 40.728 40.800 -0.027 0.000 0.927 484 D HN 0.329 nan 8.370 nan 0.000 0.519 485 R N 1.894 122.403 120.500 0.014 0.000 2.349 485 R HA 0.278 4.617 4.340 -0.002 0.000 0.299 485 R C -2.402 173.937 176.300 0.065 0.000 1.027 485 R CA -1.687 54.429 56.100 0.027 0.000 0.958 485 R CB 1.152 31.459 30.300 0.013 0.000 1.047 485 R HN -0.072 nan 8.270 nan 0.000 0.468 486 P HA -0.062 nan 4.420 nan 0.000 0.271 486 P C 0.398 177.622 177.300 -0.128 0.000 1.220 486 P CA -0.156 62.954 63.100 0.018 0.000 0.768 486 P CB 0.924 32.632 31.700 0.013 0.000 0.848 487 L N 4.081 125.095 121.223 -0.348 0.000 2.089 487 L HA -0.252 4.087 4.340 -0.002 0.000 0.213 487 L C 2.074 178.555 176.870 -0.650 0.000 1.079 487 L CA 2.111 56.403 54.840 -0.913 0.000 0.758 487 L CB -1.162 39.925 42.059 -1.620 0.000 0.891 487 L HN 0.275 nan 8.230 nan 0.000 0.433 488 E N -0.030 120.001 120.200 -0.282 0.000 2.086 488 E HA -0.261 4.088 4.350 -0.002 0.000 0.200 488 E C 2.136 178.702 176.600 -0.057 0.000 1.012 488 E CA 1.917 58.277 56.400 -0.067 0.000 0.812 488 E CB -0.264 29.437 29.700 0.002 0.000 0.743 488 E HN 0.615 nan 8.360 nan 0.000 0.453 489 E N -0.306 119.843 120.200 -0.085 0.000 2.051 489 E HA -0.190 4.159 4.350 -0.002 0.000 0.192 489 E C 1.921 178.481 176.600 -0.067 0.000 0.991 489 E CA 0.942 57.311 56.400 -0.051 0.000 0.799 489 E CB -0.111 29.565 29.700 -0.040 0.000 0.748 489 E HN 0.099 nan 8.360 nan 0.000 0.449 490 L N -0.044 121.080 121.223 -0.164 0.000 2.042 490 L HA -0.182 4.157 4.340 -0.002 0.000 0.210 490 L C 2.137 178.960 176.870 -0.078 0.000 1.076 490 L CA 1.527 56.268 54.840 -0.165 0.000 0.749 490 L CB -0.724 41.158 42.059 -0.295 0.000 0.893 490 L HN 0.100 nan 8.230 nan 0.000 0.432 491 F N -0.806 119.069 119.950 -0.125 0.000 2.102 491 F HA -0.164 4.362 4.527 -0.002 0.000 0.298 491 F C 2.440 178.201 175.800 -0.065 0.000 1.105 491 F CA 0.732 58.667 58.000 -0.109 0.000 1.239 491 F CB -1.027 37.905 39.000 -0.113 0.000 0.991 491 F HN -0.048 nan 8.300 nan 0.000 0.474 492 L N -0.063 121.250 121.223 0.150 0.000 2.042 492 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 492 L C 2.275 179.173 176.870 0.046 0.000 1.076 492 L CA 1.644 56.528 54.840 0.073 0.000 0.749 492 L CB -0.355 41.731 42.059 0.044 0.000 0.893 492 L HN 0.221 nan 8.230 nan 0.000 0.432 493 E N -0.938 119.285 120.200 0.039 0.000 2.106 493 E HA -0.293 4.056 4.350 -0.002 0.000 0.192 493 E C 2.033 178.654 176.600 0.035 0.000 0.984 493 E CA 1.051 57.469 56.400 0.030 0.000 0.806 493 E CB -0.075 29.639 29.700 0.023 0.000 0.750 493 E HN 0.558 nan 8.360 nan 0.000 0.458 494 Q N 0.793 120.617 119.800 0.040 0.000 2.123 494 Q HA -0.108 4.231 4.340 -0.002 0.000 0.199 494 Q C 2.268 178.258 176.000 -0.016 0.000 0.966 494 Q CA 0.685 56.492 55.803 0.007 0.000 0.845 494 Q CB 0.105 28.812 28.738 -0.051 0.000 0.907 494 Q HN 0.271 nan 8.270 nan 0.000 0.439 495 L N 0.493 121.719 121.223 0.005 0.000 2.046 495 L HA -0.188 4.151 4.340 -0.002 0.000 0.208 495 L C 2.006 178.877 176.870 0.001 0.000 1.077 495 L CA 1.374 56.216 54.840 0.002 0.000 0.747 495 L CB -0.268 41.805 42.059 0.023 0.000 0.896 495 L HN 0.264 nan 8.230 nan 0.000 0.432 496 E N -0.031 120.174 120.200 0.008 0.000 2.418 496 E HA 0.018 4.367 4.350 -0.002 0.000 0.197 496 E C 0.654 177.259 176.600 0.009 0.000 1.026 496 E CA 0.177 56.580 56.400 0.006 0.000 0.862 496 E CB 0.104 29.808 29.700 0.008 0.000 0.799 496 E HN 0.443 nan 8.360 nan 0.000 0.518 497 A N 2.229 125.057 122.820 0.013 0.000 2.269 497 A HA 0.433 4.752 4.320 -0.002 0.000 0.319 497 A C -2.291 175.304 177.584 0.018 0.000 1.110 497 A CA -1.476 50.575 52.037 0.022 0.000 0.847 497 A CB 0.286 19.311 19.000 0.041 0.000 1.161 497 A HN -0.111 nan 8.150 nan 0.000 0.497 498 P HA 0.321 nan 4.420 nan 0.000 0.274 498 P C -2.625 174.696 177.300 0.034 0.000 1.237 498 P CA -0.963 62.150 63.100 0.023 0.000 0.793 498 P CB -0.008 31.707 31.700 0.025 0.000 0.977 499 P HA 0.266 nan 4.420 nan 0.000 0.276 499 P C -2.175 175.171 177.300 0.076 0.000 1.252 499 P CA -1.392 61.731 63.100 0.038 0.000 0.802 499 P CB -0.832 30.875 31.700 0.011 0.000 1.035 500 P HA 0.064 nan 4.420 nan 0.000 0.291 500 P C -1.462 175.881 177.300 0.071 0.000 1.287 500 P CA -0.725 62.448 63.100 0.122 0.000 0.767 500 P CB -1.285 30.524 31.700 0.182 0.000 1.290 501 P HA -0.229 nan 4.420 nan 0.000 0.222 501 P C 0.566 177.886 177.300 0.033 0.000 1.159 501 P CA 1.825 64.947 63.100 0.036 0.000 0.920 501 P CB -0.941 30.778 31.700 0.031 0.000 0.793 502 G N 0.000 108.823 108.800 0.038 0.000 5.446 502 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 502 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 502 G CA 0.000 45.116 45.100 0.027 0.000 0.502 502 G HN 0.000 nan 8.290 nan 0.000 0.925