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 2zl6_1_A DATA FIRST_RESID 231 DATA SEQUENCE FTLPNLPLSS LSNSRAPLPI SSMGISPDNV QSVQFQNGRC TLDGRLVGTT DATA SEQUENCE PVSLSHVAKI RGTSNGTVIN LTELDGTPFH PFEGPAPIGF PDLGGCDWHI DATA SEQUENCE NMTQFGHSSQ TQYDVDTTPD TFVPHLGSIQ ANGIGSGNYV GVLSWISPPS DATA SEQUENCE HPSGSQVDLW KIPNYGSSIT EATHLAPSVY PPGFGEVLVF FMSKMPGPGA DATA SEQUENCE YNLPCLLPQE YISHLASEQA PTVGEAALLH YVDPDTGRNL GEFKAYPDGF DATA SEQUENCE LTCVPNGASS GPQQLPINGV FVFVSWVSRF YQLKPV 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 231 F HA 0.000 nan 4.527 nan 0.000 0.279 231 F C 0.000 175.493 175.800 -0.512 0.000 0.967 231 F CA 0.000 57.656 58.000 -0.573 0.000 1.383 231 F CB 0.000 38.303 39.000 -1.161 0.000 1.145 232 T N 3.954 117.900 114.554 -1.014 0.000 2.900 232 T HA 0.837 5.189 4.350 0.003 0.000 0.295 232 T C -1.302 172.925 174.700 -0.789 0.000 1.044 232 T CA -0.832 60.897 62.100 -0.619 0.000 0.995 232 T CB 1.939 70.675 68.868 -0.221 0.000 1.072 232 T HN 0.677 nan 8.240 nan 0.000 0.473 233 L N 1.527 122.391 121.223 -0.597 0.000 2.322 233 L HA 0.593 4.935 4.340 0.003 0.000 0.269 233 L C -2.355 173.949 176.870 -0.944 0.000 1.012 233 L CA -2.946 51.397 54.840 -0.828 0.000 0.815 233 L CB 1.773 43.523 42.059 -0.516 0.000 1.295 233 L HN 0.451 nan 8.230 nan 0.000 0.438 234 P HA -0.044 nan 4.420 nan 0.000 0.262 234 P C -0.728 176.379 177.300 -0.322 0.000 1.182 234 P CA 0.055 62.742 63.100 -0.689 0.000 0.761 234 P CB 0.258 31.657 31.700 -0.502 0.000 0.795 235 N N 4.044 122.632 118.700 -0.187 0.000 3.245 235 N HA 0.153 4.895 4.740 0.003 0.000 0.296 235 N C -1.223 174.256 175.510 -0.051 0.000 1.254 235 N CA 0.237 53.231 53.050 -0.092 0.000 1.190 235 N CB -0.919 37.528 38.487 -0.067 0.000 1.460 235 N HN 0.303 nan 8.380 nan 0.000 0.538 236 L N 1.556 122.763 121.223 -0.027 0.000 2.455 236 L HA 0.556 4.897 4.340 0.003 0.000 0.264 236 L C -2.346 174.550 176.870 0.043 0.000 0.968 236 L CA -2.055 52.791 54.840 0.010 0.000 0.827 236 L CB 2.823 44.896 42.059 0.024 0.000 1.317 236 L HN 0.138 nan 8.230 nan 0.000 0.407 237 P HA 0.164 nan 4.420 nan 0.000 0.271 237 P C 0.791 178.140 177.300 0.082 0.000 1.216 237 P CA -0.314 62.805 63.100 0.031 0.000 0.776 237 P CB 1.021 32.725 31.700 0.007 0.000 0.881 238 L N 1.813 123.112 121.223 0.127 0.000 2.079 238 L HA -0.220 4.122 4.340 0.003 0.000 0.210 238 L C 2.340 179.273 176.870 0.105 0.000 1.081 238 L CA 2.303 57.231 54.840 0.145 0.000 0.752 238 L CB -1.090 41.112 42.059 0.239 0.000 0.896 238 L HN 0.445 nan 8.230 nan 0.000 0.433 239 S N -1.195 114.562 115.700 0.095 0.000 2.547 239 S HA -0.102 4.370 4.470 0.003 0.000 0.235 239 S C 1.816 176.447 174.600 0.052 0.000 0.980 239 S CA 0.813 59.057 58.200 0.073 0.000 0.941 239 S CB -0.398 62.841 63.200 0.064 0.000 0.763 239 S HN 0.540 nan 8.310 nan 0.000 0.532 240 S N 0.357 116.086 115.700 0.048 0.000 2.556 240 S HA 0.407 4.879 4.470 0.003 0.000 0.216 240 S C 0.402 175.023 174.600 0.035 0.000 0.970 240 S CA -0.702 57.520 58.200 0.036 0.000 0.912 240 S CB -0.410 62.808 63.200 0.031 0.000 0.790 240 S HN 0.477 nan 8.310 nan 0.000 0.504 241 L N 0.522 121.767 121.223 0.037 0.000 2.335 241 L HA 0.652 4.994 4.340 0.003 0.000 0.268 241 L C 0.284 177.159 176.870 0.008 0.000 1.016 241 L CA -0.915 53.938 54.840 0.022 0.000 0.805 241 L CB 1.556 43.621 42.059 0.010 0.000 1.311 241 L HN 0.108 nan 8.230 nan 0.000 0.456 242 S N -0.103 115.593 115.700 -0.007 0.000 2.578 242 S HA 0.297 4.769 4.470 0.003 0.000 0.301 242 S C -0.369 174.214 174.600 -0.028 0.000 1.091 242 S CA -0.727 57.468 58.200 -0.008 0.000 1.032 242 S CB 1.249 64.448 63.200 -0.002 0.000 1.064 242 S HN 0.600 nan 8.310 nan 0.000 0.508 243 N N 1.091 119.783 118.700 -0.014 0.000 2.374 243 N HA -0.026 4.716 4.740 0.003 0.000 0.241 243 N C 0.838 176.328 175.510 -0.033 0.000 1.262 243 N CA 0.620 53.657 53.050 -0.021 0.000 0.880 243 N CB 0.810 39.277 38.487 -0.032 0.000 1.105 243 N HN 0.713 nan 8.380 nan 0.000 0.438 244 S N 1.824 117.505 115.700 -0.032 0.000 2.540 244 S HA 0.237 4.709 4.470 0.003 0.000 0.218 244 S C 1.057 175.633 174.600 -0.041 0.000 0.977 244 S CA -0.256 57.932 58.200 -0.020 0.000 0.918 244 S CB 0.382 63.587 63.200 0.009 0.000 0.806 244 S HN 0.579 nan 8.310 nan 0.000 0.496 245 R N 0.747 121.192 120.500 -0.092 0.000 2.365 245 R HA 0.600 4.941 4.340 0.003 0.000 0.223 245 R C 0.206 176.409 176.300 -0.162 0.000 0.899 245 R CA 0.559 56.573 56.100 -0.144 0.000 1.059 245 R CB 0.948 31.098 30.300 -0.251 0.000 1.086 245 R HN 0.428 nan 8.270 nan 0.000 0.522 246 A N 1.178 123.924 122.820 -0.124 0.000 2.608 246 A HA 0.381 4.703 4.320 0.003 0.000 0.292 246 A C -2.753 174.789 177.584 -0.070 0.000 1.066 246 A CA -1.302 50.663 52.037 -0.120 0.000 0.676 246 A CB 1.291 20.208 19.000 -0.140 0.000 1.277 246 A HN -0.143 nan 8.150 nan 0.000 0.413 247 P HA 0.382 nan 4.420 nan 0.000 0.237 247 P C -1.064 176.226 177.300 -0.016 0.000 1.788 247 P CA 0.447 63.531 63.100 -0.026 0.000 1.061 247 P CB -0.554 31.135 31.700 -0.018 0.000 1.967 248 L N 3.171 124.385 121.223 -0.016 0.000 2.401 248 L HA 0.519 4.861 4.340 0.003 0.000 0.266 248 L C -2.446 174.427 176.870 0.006 0.000 0.991 248 L CA -3.080 51.758 54.840 -0.004 0.000 0.818 248 L CB 2.582 44.637 42.059 -0.008 0.000 1.321 248 L HN -0.112 nan 8.230 nan 0.000 0.413 249 P HA 0.037 nan 4.420 nan 0.000 0.267 249 P C -0.596 176.726 177.300 0.036 0.000 1.200 249 P CA -0.183 62.932 63.100 0.024 0.000 0.772 249 P CB 0.330 32.046 31.700 0.026 0.000 0.855 250 I N 2.372 122.971 120.570 0.049 0.000 2.533 250 I HA -0.025 4.147 4.170 0.003 0.000 0.284 250 I C 1.455 177.623 176.117 0.086 0.000 1.109 250 I CA 0.838 62.188 61.300 0.084 0.000 1.412 250 I CB 0.137 38.203 38.000 0.110 0.000 1.396 250 I HN 0.437 nan 8.210 nan 0.000 0.543 251 S N 3.243 118.995 115.700 0.088 0.000 2.506 251 S HA 0.207 4.679 4.470 0.003 0.000 0.219 251 S C 0.522 175.175 174.600 0.088 0.000 1.031 251 S CA 0.080 58.326 58.200 0.077 0.000 0.911 251 S CB 0.351 63.587 63.200 0.059 0.000 0.812 251 S HN 0.717 nan 8.310 nan 0.000 0.497 252 S N 0.038 115.802 115.700 0.106 0.000 2.611 252 S HA 0.675 5.146 4.470 0.003 0.000 0.268 252 S C -1.238 173.421 174.600 0.098 0.000 1.156 252 S CA -1.048 57.212 58.200 0.100 0.000 0.817 252 S CB 0.806 64.058 63.200 0.087 0.000 1.122 252 S HN 0.206 nan 8.310 nan 0.000 0.466 253 M N 0.859 120.488 119.600 0.049 0.000 2.478 253 M HA 0.739 5.221 4.480 0.003 0.000 0.327 253 M C 0.432 176.764 176.300 0.054 0.000 1.187 253 M CA -0.197 55.083 55.300 -0.033 0.000 1.022 253 M CB 1.980 34.501 32.600 -0.133 0.000 1.629 253 M HN 1.104 nan 8.290 nan 0.000 0.461 254 G N 1.225 110.089 108.800 0.107 0.000 2.687 254 G HA2 0.749 4.711 3.960 0.003 0.000 0.291 254 G HA3 0.749 4.711 3.960 0.003 0.000 0.291 254 G C -1.551 173.532 174.900 0.305 0.000 1.420 254 G CA -0.853 44.365 45.100 0.197 0.000 0.796 254 G HN 0.850 nan 8.290 nan 0.000 0.485 255 I N -1.575 119.156 120.570 0.269 0.000 3.100 255 I HA 0.806 4.977 4.170 0.003 0.000 0.312 255 I C 0.558 176.768 176.117 0.155 0.000 1.063 255 I CA -0.937 60.546 61.300 0.304 0.000 1.031 255 I CB 2.103 40.184 38.000 0.134 0.000 1.243 255 I HN 0.580 nan 8.210 nan 0.000 0.483 256 S N 1.395 117.090 115.700 -0.008 0.000 2.603 256 S HA 0.495 4.967 4.470 0.003 0.000 0.268 256 S C -2.393 171.822 174.600 -0.641 0.000 1.317 256 S CA -0.878 56.866 58.200 -0.760 0.000 1.012 256 S CB 0.054 62.897 63.200 -0.595 0.000 0.926 256 S HN 0.554 nan 8.310 nan 0.000 0.539 257 P HA 0.107 nan 4.420 nan 0.000 0.269 257 P C 0.133 177.217 177.300 -0.359 0.000 1.217 257 P CA -0.114 62.656 63.100 -0.549 0.000 0.783 257 P CB 0.276 31.583 31.700 -0.654 0.000 0.898 258 D N 0.164 120.435 120.400 -0.216 0.000 2.363 258 D HA -0.114 4.527 4.640 0.003 0.000 0.226 258 D C 0.472 176.692 176.300 -0.133 0.000 1.020 258 D CA 0.585 54.497 54.000 -0.147 0.000 0.892 258 D CB -0.994 39.749 40.800 -0.094 0.000 0.900 258 D HN 0.284 nan 8.370 nan 0.000 0.531 259 N N 0.142 118.744 118.700 -0.163 0.000 2.251 259 N HA 0.060 4.802 4.740 0.003 0.000 0.217 259 N C -0.743 174.677 175.510 -0.149 0.000 1.124 259 N CA -0.427 52.547 53.050 -0.126 0.000 0.843 259 N CB 0.505 38.935 38.487 -0.095 0.000 1.024 259 N HN 0.031 nan 8.380 nan 0.000 0.501 260 V N 1.082 120.866 119.914 -0.218 0.000 2.525 260 V HA 0.262 4.383 4.120 0.003 0.000 0.299 260 V C -0.144 175.853 176.094 -0.162 0.000 1.034 260 V CA -0.504 61.671 62.300 -0.208 0.000 0.863 260 V CB 1.819 33.419 31.823 -0.373 0.000 0.999 260 V HN -0.029 nan 8.190 nan 0.000 0.423 261 Q N 1.950 121.697 119.800 -0.088 0.000 2.388 261 Q HA 0.207 4.549 4.340 0.003 0.000 0.204 261 Q C 1.021 176.989 176.000 -0.053 0.000 0.946 261 Q CA 0.700 56.474 55.803 -0.049 0.000 0.880 261 Q CB 0.301 29.034 28.738 -0.008 0.000 0.997 261 Q HN 0.854 nan 8.270 nan 0.000 0.552 262 S N -0.035 115.613 115.700 -0.086 0.000 2.638 262 S HA 0.757 5.229 4.470 0.003 0.000 0.298 262 S C -0.149 174.321 174.600 -0.218 0.000 1.111 262 S CA -0.657 57.401 58.200 -0.236 0.000 1.027 262 S CB 1.713 64.646 63.200 -0.445 0.000 1.064 262 S HN 0.201 nan 8.310 nan 0.000 0.525 263 V N -0.979 118.739 119.914 -0.326 0.000 3.074 263 V HA 0.685 4.807 4.120 0.003 0.000 0.314 263 V C -0.488 175.357 176.094 -0.415 0.000 1.117 263 V CA -0.833 61.230 62.300 -0.395 0.000 1.014 263 V CB 1.568 32.949 31.823 -0.736 0.000 1.057 263 V HN 1.057 nan 8.190 nan 0.000 0.438 264 Q N 0.786 120.405 119.800 -0.301 0.000 2.139 264 Q HA 0.416 4.758 4.340 0.003 0.000 0.301 264 Q C -1.144 174.923 176.000 0.112 0.000 0.874 264 Q CA -0.500 55.243 55.803 -0.100 0.000 1.116 264 Q CB 0.343 29.073 28.738 -0.014 0.000 1.278 264 Q HN 0.734 nan 8.270 nan 0.000 0.426 265 F N 0.920 120.933 119.950 0.105 0.000 2.628 265 F HA -0.043 4.486 4.527 0.003 0.000 0.362 265 F C 1.572 177.445 175.800 0.122 0.000 1.148 265 F CA 0.350 58.421 58.000 0.118 0.000 1.352 265 F CB 0.488 39.555 39.000 0.113 0.000 1.081 265 F HN 0.276 nan 8.300 nan 0.000 0.605 266 Q N 1.069 121.076 119.800 0.345 0.000 2.396 266 Q HA 0.122 4.463 4.340 0.003 0.000 0.220 266 Q C 0.000 176.110 176.000 0.183 0.000 0.900 266 Q CA 0.419 56.356 55.803 0.223 0.000 0.925 266 Q CB -0.045 28.812 28.738 0.199 0.000 1.065 266 Q HN 0.704 nan 8.270 nan 0.000 0.535 267 N N -0.547 118.262 118.700 0.181 0.000 2.482 267 N HA 0.387 5.129 4.740 0.003 0.000 0.279 267 N C 0.236 175.831 175.510 0.140 0.000 1.182 267 N CA 0.233 53.356 53.050 0.121 0.000 0.969 267 N CB 1.141 39.664 38.487 0.060 0.000 1.201 267 N HN 0.146 nan 8.380 nan 0.000 0.523 268 G N 0.558 109.423 108.800 0.109 0.000 2.221 268 G HA2 -0.261 3.701 3.960 0.003 0.000 0.265 268 G HA3 -0.261 3.701 3.960 0.003 0.000 0.265 268 G C -0.578 174.429 174.900 0.179 0.000 1.041 268 G CA -0.059 45.118 45.100 0.129 0.000 0.807 268 G HN 0.367 nan 8.290 nan 0.000 0.502 269 R N -0.557 120.039 120.500 0.160 0.000 2.337 269 R HA 0.630 4.972 4.340 0.003 0.000 0.319 269 R C -0.590 175.792 176.300 0.137 0.000 0.954 269 R CA -0.391 55.808 56.100 0.166 0.000 0.840 269 R CB 0.980 31.376 30.300 0.161 0.000 1.164 269 R HN 0.476 nan 8.270 nan 0.000 0.472 270 C N 2.375 121.763 119.300 0.147 0.000 2.701 270 C HA 0.492 4.954 4.460 0.003 0.000 0.336 270 C C 0.488 175.564 174.990 0.144 0.000 1.123 270 C CA -0.296 58.799 59.018 0.129 0.000 1.326 270 C CB 1.528 29.341 27.740 0.121 0.000 1.833 270 C HN 0.990 nan 8.230 nan 0.000 0.473 271 T N 3.094 117.723 114.554 0.126 0.000 2.828 271 T HA 0.323 4.675 4.350 0.003 0.000 0.290 271 T C 1.361 176.145 174.700 0.139 0.000 1.019 271 T CA -0.590 61.584 62.100 0.123 0.000 1.031 271 T CB 0.614 69.539 68.868 0.095 0.000 1.001 271 T HN 0.666 nan 8.240 nan 0.000 0.531 272 L N 0.741 122.047 121.223 0.138 0.000 2.191 272 L HA -0.026 4.315 4.340 0.003 0.000 0.212 272 L C 2.154 179.175 176.870 0.251 0.000 1.103 272 L CA 1.502 56.474 54.840 0.221 0.000 0.769 272 L CB -0.666 41.472 42.059 0.132 0.000 0.908 272 L HN 0.821 nan 8.230 nan 0.000 0.438 273 D N -0.579 119.901 120.400 0.133 0.000 2.328 273 D HA 0.049 4.690 4.640 0.003 0.000 0.226 273 D C 1.318 177.670 176.300 0.086 0.000 1.066 273 D CA 0.688 54.752 54.000 0.107 0.000 0.861 273 D CB 0.242 41.064 40.800 0.036 0.000 0.912 273 D HN 0.230 nan 8.370 nan 0.000 0.521 274 G N 0.610 109.467 108.800 0.096 0.000 2.134 274 G HA2 -0.286 3.676 3.960 0.003 0.000 0.209 274 G HA3 -0.286 3.676 3.960 0.003 0.000 0.209 274 G C 0.064 174.998 174.900 0.056 0.000 0.993 274 G CA -0.172 44.970 45.100 0.069 0.000 0.669 274 G HN 0.560 nan 8.290 nan 0.000 0.519 275 R N 0.654 121.192 120.500 0.064 0.000 2.216 275 R HA 0.548 4.889 4.340 0.003 0.000 0.332 275 R C 0.610 176.950 176.300 0.067 0.000 1.056 275 R CA -0.650 55.484 56.100 0.057 0.000 0.901 275 R CB 0.087 30.421 30.300 0.057 0.000 1.039 275 R HN 0.264 nan 8.270 nan 0.000 0.456 276 L N 4.699 125.957 121.223 0.058 0.000 2.416 276 L HA 0.271 4.612 4.340 0.003 0.000 0.272 276 L C -0.202 176.710 176.870 0.070 0.000 1.161 276 L CA -0.407 54.470 54.840 0.063 0.000 0.845 276 L CB 1.189 43.276 42.059 0.046 0.000 1.119 276 L HN 0.347 nan 8.230 nan 0.000 0.464 277 V N 1.820 121.783 119.914 0.082 0.000 2.914 277 V HA 0.803 4.924 4.120 0.003 0.000 0.314 277 V C 0.684 176.830 176.094 0.088 0.000 1.084 277 V CA 0.229 62.581 62.300 0.087 0.000 0.963 277 V CB 1.423 33.308 31.823 0.103 0.000 1.025 277 V HN 1.059 nan 8.190 nan 0.000 0.432 278 G N 3.433 112.281 108.800 0.080 0.000 2.550 278 G HA2 -0.292 3.670 3.960 0.003 0.000 0.277 278 G HA3 -0.292 3.670 3.960 0.003 0.000 0.277 278 G C 0.735 175.671 174.900 0.061 0.000 1.190 278 G CA 0.692 45.833 45.100 0.069 0.000 0.971 278 G HN 1.573 nan 8.290 nan 0.000 0.559 279 T N -1.758 112.834 114.554 0.063 0.000 3.163 279 T HA 0.448 4.800 4.350 0.003 0.000 0.252 279 T C 0.904 175.650 174.700 0.075 0.000 1.056 279 T CA 1.141 63.280 62.100 0.065 0.000 0.947 279 T CB -0.066 68.847 68.868 0.075 0.000 1.016 279 T HN 0.790 nan 8.240 nan 0.000 0.554 280 T N 5.851 120.450 114.554 0.075 0.000 2.867 280 T HA 0.274 4.626 4.350 0.003 0.000 0.297 280 T C -2.182 172.540 174.700 0.037 0.000 0.989 280 T CA -0.603 61.536 62.100 0.065 0.000 1.159 280 T CB 0.728 69.641 68.868 0.076 0.000 0.928 280 T HN 0.351 nan 8.240 nan 0.000 0.538 281 P HA 0.338 nan 4.420 nan 0.000 0.283 281 P C 0.869 178.127 177.300 -0.070 0.000 1.271 281 P CA -0.642 62.423 63.100 -0.060 0.000 0.841 281 P CB 1.189 32.831 31.700 -0.097 0.000 1.122 282 V N -0.225 119.615 119.914 -0.124 0.000 2.343 282 V HA -0.114 4.007 4.120 0.003 0.000 0.247 282 V C 1.525 177.576 176.094 -0.071 0.000 1.051 282 V CA 2.060 64.310 62.300 -0.083 0.000 1.036 282 V CB -0.588 31.178 31.823 -0.095 0.000 0.654 282 V HN 0.693 nan 8.190 nan 0.000 0.451 283 S N -1.313 114.311 115.700 -0.127 0.000 2.501 283 S HA 0.380 4.852 4.470 0.003 0.000 0.301 283 S C 0.327 174.943 174.600 0.026 0.000 1.096 283 S CA -0.705 57.471 58.200 -0.040 0.000 1.063 283 S CB 1.689 64.880 63.200 -0.015 0.000 1.042 283 S HN 0.174 nan 8.310 nan 0.000 0.494 284 L N 5.035 126.284 121.223 0.044 0.000 2.261 284 L HA -0.028 4.314 4.340 0.003 0.000 0.216 284 L C 2.432 179.354 176.870 0.086 0.000 1.114 284 L CA 2.298 57.168 54.840 0.051 0.000 0.777 284 L CB -0.706 41.372 42.059 0.031 0.000 0.910 284 L HN 0.893 nan 8.230 nan 0.000 0.440 285 S N -2.563 113.218 115.700 0.135 0.000 2.500 285 S HA -0.173 4.298 4.470 0.003 0.000 0.239 285 S C 1.578 176.284 174.600 0.176 0.000 0.989 285 S CA 1.054 59.344 58.200 0.151 0.000 0.951 285 S CB -0.854 62.445 63.200 0.165 0.000 0.759 285 S HN 0.680 nan 8.310 nan 0.000 0.523 286 H N -0.467 118.609 119.070 0.011 0.000 2.652 286 H HA 0.366 4.924 4.556 0.003 0.000 0.274 286 H C -0.312 175.010 175.328 -0.011 0.000 1.021 286 H CA -0.306 55.748 56.048 0.011 0.000 1.187 286 H CB 0.677 30.452 29.762 0.022 0.000 1.505 286 H HN 0.258 nan 8.280 nan 0.000 0.530 287 V N 1.675 121.642 119.914 0.089 0.000 2.530 287 V HA 0.234 4.356 4.120 0.003 0.000 0.282 287 V C 0.789 176.844 176.094 -0.064 0.000 1.048 287 V CA 0.263 62.571 62.300 0.012 0.000 0.997 287 V CB 0.802 32.624 31.823 -0.002 0.000 0.987 287 V HN 0.576 nan 8.190 nan 0.000 0.477 288 A N 4.312 127.057 122.820 -0.126 0.000 2.800 288 A HA -0.183 4.139 4.320 0.003 0.000 0.292 288 A C 0.277 177.706 177.584 -0.258 0.000 1.474 288 A CA 1.153 53.030 52.037 -0.267 0.000 0.744 288 A CB -1.688 17.133 19.000 -0.298 0.000 1.044 288 A HN 0.730 nan 8.150 nan 0.000 0.489 289 K N -0.674 119.618 120.400 -0.180 0.000 2.395 289 K HA 0.855 5.177 4.320 0.003 0.000 0.247 289 K C -0.044 176.492 176.600 -0.106 0.000 0.973 289 K CA -0.289 55.919 56.287 -0.131 0.000 0.828 289 K CB 2.308 34.769 32.500 -0.065 0.000 1.272 289 K HN 0.890 nan 8.250 nan 0.000 0.439 290 I N -1.546 118.993 120.570 -0.052 0.000 2.934 290 I HA 0.700 4.872 4.170 0.003 0.000 0.306 290 I C -1.264 174.892 176.117 0.066 0.000 1.110 290 I CA -1.036 60.294 61.300 0.051 0.000 1.019 290 I CB 2.473 40.522 38.000 0.082 0.000 1.227 290 I HN 0.502 nan 8.210 nan 0.000 0.434 291 R N 2.719 123.277 120.500 0.097 0.000 2.604 291 R HA 0.874 5.215 4.340 0.003 0.000 0.281 291 R C -1.001 175.355 176.300 0.094 0.000 1.020 291 R CA -0.087 56.066 56.100 0.088 0.000 0.899 291 R CB 2.158 32.505 30.300 0.078 0.000 1.205 291 R HN 1.217 nan 8.270 nan 0.000 0.450 292 G N 0.463 109.323 108.800 0.101 0.000 2.451 292 G HA2 0.328 4.290 3.960 0.003 0.000 0.292 292 G HA3 0.328 4.290 3.960 0.003 0.000 0.292 292 G C -1.597 173.366 174.900 0.106 0.000 1.427 292 G CA -0.637 44.515 45.100 0.088 0.000 0.792 292 G HN 0.438 nan 8.290 nan 0.000 0.498 293 T N 0.767 115.368 114.554 0.079 0.000 2.770 293 T HA 0.586 4.938 4.350 0.003 0.000 0.283 293 T C 0.245 174.989 174.700 0.074 0.000 0.988 293 T CA -0.175 61.972 62.100 0.078 0.000 0.957 293 T CB 1.350 70.243 68.868 0.043 0.000 0.930 293 T HN 0.697 nan 8.240 nan 0.000 0.443 294 S N 2.479 118.249 115.700 0.118 0.000 2.545 294 S HA 0.184 4.655 4.470 0.003 0.000 0.275 294 S C 1.094 175.724 174.600 0.051 0.000 1.299 294 S CA -0.754 57.484 58.200 0.063 0.000 1.048 294 S CB 0.174 63.415 63.200 0.069 0.000 0.938 294 S HN 0.772 nan 8.310 nan 0.000 0.496 295 N N 2.968 121.684 118.700 0.027 0.000 2.214 295 N HA 0.240 4.982 4.740 0.003 0.000 0.214 295 N C 1.035 176.556 175.510 0.018 0.000 1.132 295 N CA 0.451 53.515 53.050 0.023 0.000 0.856 295 N CB 0.110 38.609 38.487 0.019 0.000 1.020 295 N HN 0.901 nan 8.380 nan 0.000 0.509 296 G N -1.176 107.633 108.800 0.014 0.000 2.241 296 G HA2 -0.326 3.636 3.960 0.003 0.000 0.244 296 G HA3 -0.326 3.636 3.960 0.003 0.000 0.244 296 G C 0.909 175.813 174.900 0.006 0.000 0.998 296 G CA 0.782 45.887 45.100 0.009 0.000 0.621 296 G HN 0.427 nan 8.290 nan 0.000 0.519 297 T N -0.839 113.721 114.554 0.010 0.000 3.098 297 T HA 0.478 4.829 4.350 0.003 0.000 0.246 297 T C 0.822 175.533 174.700 0.019 0.000 0.983 297 T CA 1.351 63.461 62.100 0.016 0.000 1.094 297 T CB 0.611 69.489 68.868 0.017 0.000 1.035 297 T HN 1.415 nan 8.240 nan 0.000 0.456 298 V N -0.486 119.436 119.914 0.014 0.000 3.040 298 V HA 0.700 4.822 4.120 0.003 0.000 0.312 298 V C -1.279 174.815 176.094 0.000 0.000 1.115 298 V CA -1.455 60.855 62.300 0.017 0.000 0.998 298 V CB 2.107 33.943 31.823 0.022 0.000 1.042 298 V HN 0.215 nan 8.190 nan 0.000 0.433 299 I N 2.395 122.963 120.570 -0.003 0.000 2.330 299 I HA 0.409 4.581 4.170 0.003 0.000 0.289 299 I C -0.273 175.857 176.117 0.021 0.000 1.001 299 I CA -0.189 61.106 61.300 -0.009 0.000 1.193 299 I CB 1.191 39.151 38.000 -0.067 0.000 1.345 299 I HN 0.729 nan 8.210 nan 0.000 0.461 300 N N 7.053 125.770 118.700 0.028 0.000 2.408 300 N HA 0.407 5.149 4.740 0.003 0.000 0.257 300 N C -0.864 174.671 175.510 0.042 0.000 1.064 300 N CA -0.426 52.643 53.050 0.031 0.000 0.952 300 N CB 0.917 39.423 38.487 0.030 0.000 1.093 300 N HN 0.405 nan 8.380 nan 0.000 0.490 301 L N 1.600 122.847 121.223 0.040 0.000 2.375 301 L HA 0.472 4.814 4.340 0.003 0.000 0.271 301 L C 0.980 177.879 176.870 0.049 0.000 1.107 301 L CA -0.397 54.467 54.840 0.041 0.000 0.806 301 L CB 0.947 42.998 42.059 -0.013 0.000 1.146 301 L HN 0.582 nan 8.230 nan 0.000 0.447 302 T N -2.451 112.131 114.554 0.045 0.000 2.858 302 T HA 0.442 4.794 4.350 0.003 0.000 0.285 302 T C -0.274 174.446 174.700 0.034 0.000 1.052 302 T CA -1.110 61.020 62.100 0.051 0.000 1.009 302 T CB 1.583 70.479 68.868 0.047 0.000 1.241 302 T HN 0.356 nan 8.240 nan 0.000 0.542 303 E N 0.209 120.439 120.200 0.050 0.000 2.428 303 E HA 0.095 4.447 4.350 0.003 0.000 0.257 303 E C 1.136 177.764 176.600 0.046 0.000 1.197 303 E CA -0.375 56.053 56.400 0.047 0.000 0.974 303 E CB 0.584 30.327 29.700 0.072 0.000 0.976 303 E HN 0.581 nan 8.360 nan 0.000 0.463 304 L N 1.937 123.182 121.223 0.037 0.000 2.127 304 L HA -0.211 4.130 4.340 0.003 0.000 0.211 304 L C 1.491 178.372 176.870 0.018 0.000 1.089 304 L CA 2.212 57.051 54.840 -0.002 0.000 0.757 304 L CB -0.539 41.441 42.059 -0.133 0.000 0.899 304 L HN 0.533 nan 8.230 nan 0.000 0.434 305 D N -1.820 118.595 120.400 0.025 0.000 2.340 305 D HA 0.129 4.771 4.640 0.003 0.000 0.220 305 D C 1.610 177.930 176.300 0.033 0.000 1.039 305 D CA 0.735 54.750 54.000 0.025 0.000 0.866 305 D CB -0.165 40.655 40.800 0.034 0.000 0.913 305 D HN 0.389 nan 8.370 nan 0.000 0.523 306 G N -0.505 108.324 108.800 0.047 0.000 2.194 306 G HA2 -0.267 3.695 3.960 0.003 0.000 0.236 306 G HA3 -0.267 3.695 3.960 0.003 0.000 0.236 306 G C 0.493 175.415 174.900 0.036 0.000 0.987 306 G CA 0.208 45.336 45.100 0.046 0.000 0.635 306 G HN 0.459 nan 8.290 nan 0.000 0.520 307 T N 3.549 118.125 114.554 0.036 0.000 2.946 307 T HA 0.411 4.763 4.350 0.003 0.000 0.311 307 T C -1.893 172.812 174.700 0.009 0.000 1.063 307 T CA 0.116 62.235 62.100 0.031 0.000 1.139 307 T CB 1.099 69.993 68.868 0.043 0.000 0.994 307 T HN 0.142 nan 8.240 nan 0.000 0.547 308 P HA 0.164 nan 4.420 nan 0.000 0.266 308 P C -0.924 176.209 177.300 -0.278 0.000 1.195 308 P CA -0.250 62.758 63.100 -0.154 0.000 0.768 308 P CB 0.292 31.887 31.700 -0.176 0.000 0.838 309 F N 3.897 123.571 119.950 -0.459 0.000 2.458 309 F HA 0.432 4.960 4.527 0.003 0.000 0.336 309 F C -0.295 175.120 175.800 -0.643 0.000 1.114 309 F CA -0.335 57.383 58.000 -0.469 0.000 0.987 309 F CB 0.890 39.740 39.000 -0.251 0.000 1.130 309 F HN 0.334 nan 8.300 nan 0.000 0.458 310 H N 5.673 124.001 119.070 -1.237 0.000 2.622 310 H HA 0.293 4.850 4.556 0.002 0.000 0.363 310 H C -2.111 172.406 175.328 -1.352 0.000 1.151 310 H CA -2.074 53.362 56.048 -1.021 0.000 1.184 310 H CB 1.603 31.017 29.762 -0.580 0.000 1.643 310 H HN 0.324 nan 8.280 nan 0.000 0.531 311 P HA -0.192 nan 4.420 nan 0.000 0.216 311 P C 1.552 178.802 177.300 -0.083 0.000 1.150 311 P CA 1.479 64.258 63.100 -0.535 0.000 0.843 311 P CB -0.201 31.255 31.700 -0.407 0.000 0.787 312 F N 0.185 120.118 119.950 -0.029 0.000 2.373 312 F HA -0.079 4.450 4.527 0.002 0.000 0.300 312 F C 1.530 177.286 175.800 -0.073 0.000 1.080 312 F CA 0.987 58.982 58.000 -0.008 0.000 1.417 312 F CB -1.489 37.467 39.000 -0.073 0.000 1.070 312 F HN -0.026 nan 8.300 nan 0.000 0.546 313 E N 0.763 120.568 120.200 -0.659 0.000 2.216 313 E HA 0.312 4.664 4.350 0.003 0.000 0.192 313 E C 1.291 177.921 176.600 0.051 0.000 0.988 313 E CA 0.556 56.732 56.400 -0.373 0.000 0.834 313 E CB -0.075 29.327 29.700 -0.496 0.000 0.772 313 E HN 0.609 nan 8.360 nan 0.000 0.479 314 G N -0.084 108.869 108.800 0.255 0.000 2.343 314 G HA2 -0.047 3.915 3.960 0.003 0.000 0.289 314 G HA3 -0.047 3.915 3.960 0.003 0.000 0.289 314 G C -2.578 172.566 174.900 0.406 0.000 1.295 314 G CA -0.629 44.668 45.100 0.328 0.000 0.869 314 G HN -0.244 nan 8.290 nan 0.000 0.522 315 P HA 0.340 nan 4.420 nan 0.000 0.229 315 P C 0.538 177.744 177.300 -0.156 0.000 1.160 315 P CA 1.748 64.743 63.100 -0.176 0.000 0.777 315 P CB 0.628 31.859 31.700 -0.781 0.000 0.814 316 A N -1.458 121.227 122.820 -0.225 0.000 2.544 316 A HA 0.600 4.922 4.320 0.003 0.000 0.291 316 A C -3.175 173.863 177.584 -0.910 0.000 1.055 316 A CA -1.382 50.256 52.037 -0.664 0.000 0.651 316 A CB 0.159 18.765 19.000 -0.658 0.000 1.296 316 A HN -0.262 nan 8.150 nan 0.000 0.431 317 P HA 0.214 nan 4.420 nan 0.000 0.269 317 P C -0.078 177.117 177.300 -0.175 0.000 1.217 317 P CA -0.194 62.457 63.100 -0.748 0.000 0.783 317 P CB 0.212 31.615 31.700 -0.494 0.000 0.898 318 I N 1.242 121.796 120.570 -0.026 0.000 2.845 318 I HA -0.038 4.134 4.170 0.003 0.000 0.296 318 I C 1.885 178.069 176.117 0.112 0.000 1.216 318 I CA 1.614 62.953 61.300 0.066 0.000 1.438 318 I CB -1.256 36.803 38.000 0.099 0.000 1.342 318 I HN 0.826 nan 8.210 nan 0.000 0.577 319 G N 5.938 114.810 108.800 0.119 0.000 2.234 319 G HA2 -0.321 3.641 3.960 0.003 0.000 0.260 319 G HA3 -0.321 3.641 3.960 0.003 0.000 0.260 319 G C 0.384 175.342 174.900 0.095 0.000 0.987 319 G CA -0.027 45.140 45.100 0.112 0.000 0.625 319 G HN 0.545 nan 8.290 nan 0.000 0.532 320 F N 3.244 123.185 119.950 -0.015 0.000 2.602 320 F HA 0.460 4.989 4.527 0.003 0.000 0.367 320 F C -1.349 174.438 175.800 -0.021 0.000 1.126 320 F CA -1.076 56.920 58.000 -0.006 0.000 1.321 320 F CB 0.590 39.615 39.000 0.042 0.000 1.094 320 F HN 0.002 nan 8.300 nan 0.000 0.594 321 P HA 0.005 nan 4.420 nan 0.000 0.266 321 P C -0.697 176.526 177.300 -0.129 0.000 1.195 321 P CA 0.326 63.035 63.100 -0.651 0.000 0.768 321 P CB 0.465 31.181 31.700 -1.640 0.000 0.838 322 D N 1.900 122.284 120.400 -0.026 0.000 2.623 322 D HA 0.083 4.724 4.640 0.003 0.000 0.252 322 D C -0.515 175.868 176.300 0.137 0.000 1.294 322 D CA -0.092 54.050 54.000 0.237 0.000 0.824 322 D CB -0.514 40.468 40.800 0.303 0.000 1.070 322 D HN 0.046 nan 8.370 nan 0.000 0.487 323 L N 1.691 122.965 121.223 0.085 0.000 2.295 323 L HA 0.523 4.865 4.340 0.003 0.000 0.288 323 L C 1.258 178.283 176.870 0.258 0.000 1.079 323 L CA -0.171 54.719 54.840 0.083 0.000 0.830 323 L CB 1.168 43.199 42.059 -0.048 0.000 1.200 323 L HN 0.099 nan 8.230 nan 0.000 0.438 324 G N 1.324 110.181 108.800 0.095 0.000 2.621 324 G HA2 0.443 4.405 3.960 0.003 0.000 0.271 324 G HA3 0.443 4.405 3.960 0.003 0.000 0.271 324 G C 0.718 175.593 174.900 -0.041 0.000 1.236 324 G CA -0.112 44.992 45.100 0.007 0.000 0.958 324 G HN 0.982 nan 8.290 nan 0.000 0.512 325 G N -2.362 106.381 108.800 -0.093 0.000 2.221 325 G HA2 0.058 4.020 3.960 0.003 0.000 0.265 325 G HA3 0.058 4.020 3.960 0.003 0.000 0.265 325 G C 0.395 175.211 174.900 -0.140 0.000 1.041 325 G CA 0.839 45.884 45.100 -0.092 0.000 0.807 325 G HN 2.233 nan 8.290 nan 0.000 0.502 326 C N -2.680 116.500 119.300 -0.201 0.000 3.253 326 C HA 0.688 5.150 4.460 0.003 0.000 0.342 326 C C -0.622 174.148 174.990 -0.367 0.000 1.306 326 C CA -1.388 57.490 59.018 -0.233 0.000 1.207 326 C CB 1.408 29.034 27.740 -0.190 0.000 1.479 326 C HN 0.252 nan 8.230 nan 0.000 0.469 327 D N 1.135 121.317 120.400 -0.363 0.000 2.210 327 D HA 0.568 5.210 4.640 0.003 0.000 0.249 327 D C -0.531 175.458 176.300 -0.517 0.000 1.062 327 D CA 0.283 53.958 54.000 -0.542 0.000 0.891 327 D CB 0.678 41.196 40.800 -0.471 0.000 1.186 327 D HN 0.585 nan 8.370 nan 0.000 0.432 328 W N 0.827 121.662 121.300 -0.774 0.000 2.449 328 W HA 0.321 4.983 4.660 0.003 0.000 0.331 328 W C -0.011 175.767 176.519 -1.236 0.000 1.119 328 W CA -0.546 56.314 57.345 -0.808 0.000 1.240 328 W CB -0.020 29.087 29.460 -0.587 0.000 1.251 328 W HN 0.330 nan 8.180 nan 0.000 0.576 329 H N 1.870 120.651 119.070 -0.481 0.000 2.860 329 H HA 0.466 5.024 4.556 0.003 0.000 0.312 329 H C -0.397 174.723 175.328 -0.347 0.000 0.995 329 H CA -0.410 55.262 56.048 -0.626 0.000 1.311 329 H CB 1.165 30.043 29.762 -1.473 0.000 1.478 329 H HN 0.104 nan 8.280 nan 0.000 0.508 330 I N 2.304 122.803 120.570 -0.118 0.000 2.377 330 I HA 0.152 4.323 4.170 0.003 0.000 0.293 330 I C -0.024 176.128 176.117 0.059 0.000 0.987 330 I CA -0.771 60.511 61.300 -0.031 0.000 1.185 330 I CB 1.324 39.337 38.000 0.020 0.000 1.341 330 I HN 0.536 nan 8.210 nan 0.000 0.455 331 N N 7.563 126.293 118.700 0.050 0.000 2.408 331 N HA 0.278 5.019 4.740 0.003 0.000 0.257 331 N C -0.898 174.638 175.510 0.043 0.000 1.064 331 N CA -0.213 52.877 53.050 0.066 0.000 0.952 331 N CB 0.627 39.156 38.487 0.068 0.000 1.093 331 N HN 0.353 nan 8.380 nan 0.000 0.490 332 M N 2.372 121.997 119.600 0.042 0.000 2.157 332 M HA 0.294 4.775 4.480 0.003 0.000 0.354 332 M C 0.144 176.501 176.300 0.096 0.000 1.170 332 M CA -0.495 54.830 55.300 0.042 0.000 1.060 332 M CB 0.634 33.171 32.600 -0.104 0.000 1.615 332 M HN 0.565 nan 8.290 nan 0.000 0.460 333 T N 1.016 115.610 114.554 0.067 0.000 2.888 333 T HA 0.764 5.116 4.350 0.003 0.000 0.288 333 T C -0.648 173.994 174.700 -0.098 0.000 1.063 333 T CA -0.956 61.143 62.100 -0.001 0.000 1.010 333 T CB 2.387 71.207 68.868 -0.079 0.000 1.214 333 T HN 0.631 nan 8.240 nan 0.000 0.533 334 Q N 0.010 119.711 119.800 -0.165 0.000 2.331 334 Q HA 0.464 4.806 4.340 0.003 0.000 0.272 334 Q C -1.459 174.432 176.000 -0.181 0.000 1.062 334 Q CA -0.765 54.904 55.803 -0.224 0.000 0.806 334 Q CB 2.185 30.843 28.738 -0.133 0.000 1.312 334 Q HN 0.596 nan 8.270 nan 0.000 0.431 335 F N 0.994 120.968 119.950 0.040 0.000 2.543 335 F HA 0.273 4.801 4.527 0.003 0.000 0.375 335 F C 1.555 177.350 175.800 -0.008 0.000 1.075 335 F CA 1.318 59.327 58.000 0.015 0.000 1.225 335 F CB 0.417 39.415 39.000 -0.003 0.000 1.099 335 F HN 0.921 nan 8.300 nan 0.000 0.561 336 G N 1.663 110.525 108.800 0.102 0.000 2.176 336 G HA2 -0.270 3.691 3.960 0.003 0.000 0.253 336 G HA3 -0.270 3.691 3.960 0.003 0.000 0.253 336 G C -0.242 174.447 174.900 -0.351 0.000 0.979 336 G CA -0.150 44.875 45.100 -0.125 0.000 0.641 336 G HN 0.801 nan 8.290 nan 0.000 0.530 337 H N 0.028 119.098 119.070 0.000 0.000 2.690 337 H HA 0.707 5.265 4.556 0.003 0.000 0.368 337 H C 0.300 175.622 175.328 -0.010 0.000 1.150 337 H CA -0.059 55.980 56.048 -0.015 0.000 1.174 337 H CB 1.690 31.425 29.762 -0.045 0.000 1.684 337 H HN 0.183 nan 8.280 nan 0.000 0.538 338 S N 1.252 117.025 115.700 0.123 0.000 2.596 338 S HA 0.386 4.858 4.470 0.003 0.000 0.260 338 S C -0.367 174.279 174.600 0.077 0.000 1.336 338 S CA -0.146 58.100 58.200 0.076 0.000 0.993 338 S CB 0.426 63.661 63.200 0.059 0.000 0.923 338 S HN 0.805 nan 8.310 nan 0.000 0.567 339 S N 0.135 115.868 115.700 0.055 0.000 3.646 339 S HA -0.070 4.402 4.470 0.003 0.000 0.756 339 S C -0.782 173.851 174.600 0.055 0.000 1.075 339 S CA -0.273 57.958 58.200 0.052 0.000 1.133 339 S CB -0.514 62.719 63.200 0.056 0.000 0.627 339 S HN 0.900 nan 8.310 nan 0.000 0.435 340 Q N -0.731 119.102 119.800 0.055 0.000 2.433 340 Q HA 0.873 5.215 4.340 0.003 0.000 0.279 340 Q C -1.351 174.690 176.000 0.067 0.000 1.105 340 Q CA -0.980 54.861 55.803 0.063 0.000 0.815 340 Q CB 2.309 31.078 28.738 0.052 0.000 1.403 340 Q HN 0.630 nan 8.270 nan 0.000 0.435 341 T N 1.160 115.753 114.554 0.066 0.000 2.971 341 T HA 0.214 4.565 4.350 0.003 0.000 0.304 341 T C -1.220 173.517 174.700 0.061 0.000 1.038 341 T CA -0.652 61.479 62.100 0.051 0.000 1.007 341 T CB 1.696 70.569 68.868 0.009 0.000 1.055 341 T HN 0.600 nan 8.240 nan 0.000 0.451 342 Q N 2.434 122.292 119.800 0.097 0.000 2.296 342 Q HA 0.285 4.627 4.340 0.003 0.000 0.262 342 Q C -1.441 174.651 176.000 0.153 0.000 0.981 342 Q CA -0.520 55.367 55.803 0.140 0.000 0.905 342 Q CB 0.461 29.317 28.738 0.197 0.000 1.186 342 Q HN 0.672 nan 8.270 nan 0.000 0.399 343 Y N 4.934 125.219 120.300 -0.025 0.000 2.342 343 Y HA 0.283 4.835 4.550 0.003 0.000 0.338 343 Y C -1.277 174.587 175.900 -0.060 0.000 0.965 343 Y CA -1.471 56.593 58.100 -0.061 0.000 1.159 343 Y CB 1.016 39.413 38.460 -0.105 0.000 1.157 343 Y HN 0.571 nan 8.280 nan 0.000 0.486 344 D N 6.103 126.410 120.400 -0.155 0.000 2.274 344 D HA 0.342 4.984 4.640 0.003 0.000 0.239 344 D C -0.875 175.084 176.300 -0.570 0.000 1.104 344 D CA -0.039 53.759 54.000 -0.336 0.000 0.840 344 D CB 2.001 42.759 40.800 -0.069 0.000 1.100 344 D HN 0.292 nan 8.370 nan 0.000 0.477 345 V N 2.481 121.957 119.914 -0.729 0.000 2.350 345 V HA 0.127 4.249 4.120 0.003 0.000 0.285 345 V C -0.051 175.611 176.094 -0.720 0.000 1.014 345 V CA -0.942 60.928 62.300 -0.716 0.000 0.831 345 V CB 1.690 33.089 31.823 -0.708 0.000 1.000 345 V HN 0.361 nan 8.190 nan 0.000 0.433 346 D N 3.547 123.623 120.400 -0.540 0.000 2.295 346 D HA 0.187 4.829 4.640 0.003 0.000 0.248 346 D C 1.282 177.130 176.300 -0.752 0.000 1.154 346 D CA 0.047 53.724 54.000 -0.538 0.000 0.857 346 D CB 1.998 42.635 40.800 -0.272 0.000 1.117 346 D HN 0.678 nan 8.370 nan 0.000 0.468 347 T N -0.646 113.270 114.554 -1.063 0.000 3.107 347 T HA -0.041 4.311 4.350 0.003 0.000 0.249 347 T C 1.490 175.678 174.700 -0.854 0.000 1.096 347 T CA 0.740 61.853 62.100 -1.645 0.000 1.012 347 T CB -0.264 67.481 68.868 -1.873 0.000 0.977 347 T HN 0.399 nan 8.240 nan 0.000 0.527 348 T N -0.679 113.600 114.554 -0.458 0.000 3.054 348 T HA 0.231 4.583 4.350 0.003 0.000 0.259 348 T C -1.148 173.480 174.700 -0.120 0.000 1.092 348 T CA -0.432 61.535 62.100 -0.222 0.000 1.121 348 T CB -1.020 67.764 68.868 -0.140 0.000 0.912 348 T HN 0.385 nan 8.240 nan 0.000 0.489 349 P HA 0.252 nan 4.420 nan 0.000 0.276 349 P C -0.037 177.277 177.300 0.024 0.000 1.261 349 P CA -0.147 62.925 63.100 -0.047 0.000 0.800 349 P CB 0.806 32.486 31.700 -0.033 0.000 1.066 350 D N -1.394 119.013 120.400 0.013 0.000 2.371 350 D HA -0.113 4.529 4.640 0.003 0.000 0.221 350 D C 1.124 177.457 176.300 0.056 0.000 0.986 350 D CA 1.008 55.029 54.000 0.034 0.000 0.899 350 D CB -1.131 39.676 40.800 0.012 0.000 0.902 350 D HN 0.414 nan 8.370 nan 0.000 0.530 351 T N -3.129 111.465 114.554 0.067 0.000 3.088 351 T HA 0.023 4.375 4.350 0.003 0.000 0.259 351 T C 0.474 175.245 174.700 0.119 0.000 1.122 351 T CA -0.427 61.719 62.100 0.077 0.000 1.095 351 T CB -0.754 68.158 68.868 0.073 0.000 0.930 351 T HN 0.110 nan 8.240 nan 0.000 0.508 352 F N 2.894 122.837 119.950 -0.011 0.000 2.406 352 F HA 0.514 5.043 4.527 0.003 0.000 0.358 352 F C -0.517 175.292 175.800 0.014 0.000 1.161 352 F CA -1.226 56.769 58.000 -0.008 0.000 1.185 352 F CB 0.548 39.500 39.000 -0.080 0.000 1.421 352 F HN -0.132 nan 8.300 nan 0.000 0.576 353 V N 8.643 128.400 119.914 -0.262 0.000 2.468 353 V HA 0.168 4.290 4.120 0.003 0.000 0.256 353 V C -1.622 174.333 176.094 -0.232 0.000 0.998 353 V CA -0.810 61.397 62.300 -0.155 0.000 1.114 353 V CB 0.472 32.281 31.823 -0.023 0.000 1.378 353 V HN 0.515 nan 8.190 nan 0.000 0.573 354 P HA -0.197 nan 4.420 nan 0.000 0.220 354 P C 1.408 178.604 177.300 -0.174 0.000 1.148 354 P CA 1.382 64.193 63.100 -0.483 0.000 0.803 354 P CB 0.383 31.491 31.700 -0.987 0.000 0.782 355 H N 0.647 119.676 119.070 -0.069 0.000 2.422 355 H HA -0.031 4.527 4.556 0.003 0.000 0.298 355 H C 1.551 176.972 175.328 0.154 0.000 1.098 355 H CA 1.316 57.421 56.048 0.094 0.000 1.315 355 H CB -0.868 28.924 29.762 0.051 0.000 1.382 355 H HN 0.056 nan 8.280 nan 0.000 0.523 356 L N -0.779 120.393 121.223 -0.084 0.000 2.653 356 L HA 0.270 4.612 4.340 0.003 0.000 0.231 356 L C 1.396 178.251 176.870 -0.025 0.000 1.153 356 L CA 0.355 55.120 54.840 -0.125 0.000 0.933 356 L CB 0.208 42.227 42.059 -0.066 0.000 1.175 356 L HN 0.589 nan 8.230 nan 0.000 0.473 357 G N 0.233 109.061 108.800 0.046 0.000 2.143 357 G HA2 -0.272 3.689 3.960 0.003 0.000 0.248 357 G HA3 -0.272 3.689 3.960 0.003 0.000 0.248 357 G C 0.157 175.054 174.900 -0.005 0.000 0.991 357 G CA 0.427 45.573 45.100 0.076 0.000 0.689 357 G HN 0.362 nan 8.290 nan 0.000 0.522 358 S N -0.212 115.456 115.700 -0.052 0.000 2.571 358 S HA 0.790 5.262 4.470 0.003 0.000 0.284 358 S C -0.255 174.302 174.600 -0.071 0.000 1.128 358 S CA -0.221 57.958 58.200 -0.035 0.000 0.970 358 S CB 0.971 64.163 63.200 -0.014 0.000 1.039 358 S HN 1.282 nan 8.310 nan 0.000 0.485 359 I N 1.987 122.553 120.570 -0.007 0.000 2.828 359 I HA 0.579 4.751 4.170 0.003 0.000 0.302 359 I C -0.250 175.947 176.117 0.134 0.000 1.101 359 I CA -1.168 60.166 61.300 0.055 0.000 1.031 359 I CB 1.979 40.060 38.000 0.135 0.000 1.231 359 I HN 0.575 nan 8.210 nan 0.000 0.427 360 Q N 3.676 123.589 119.800 0.188 0.000 2.330 360 Q HA 0.162 4.504 4.340 0.003 0.000 0.279 360 Q C 0.584 176.694 176.000 0.184 0.000 1.024 360 Q CA 0.414 56.310 55.803 0.155 0.000 0.900 360 Q CB 1.503 30.325 28.738 0.141 0.000 1.221 360 Q HN 0.915 nan 8.270 nan 0.000 0.396 361 A N 3.797 126.660 122.820 0.072 0.000 2.015 361 A HA -0.190 4.132 4.320 0.003 0.000 0.219 361 A C 1.039 178.667 177.584 0.073 0.000 1.163 361 A CA 0.974 52.994 52.037 -0.028 0.000 0.646 361 A CB -0.495 18.473 19.000 -0.054 0.000 0.806 361 A HN 1.009 nan 8.150 nan 0.000 0.448 362 N N -1.747 117.030 118.700 0.128 0.000 2.699 362 N HA -0.193 4.549 4.740 0.003 0.000 0.256 362 N C 0.769 176.333 175.510 0.091 0.000 0.993 362 N CA 1.786 54.912 53.050 0.128 0.000 0.759 362 N CB -1.576 37.016 38.487 0.175 0.000 0.906 362 N HN 1.494 nan 8.380 nan 0.000 0.541 363 G N -1.435 107.389 108.800 0.040 0.000 2.195 363 G HA2 -0.266 3.696 3.960 0.003 0.000 0.246 363 G HA3 -0.266 3.696 3.960 0.003 0.000 0.246 363 G C 0.157 175.047 174.900 -0.015 0.000 0.984 363 G CA 0.121 45.234 45.100 0.021 0.000 0.633 363 G HN 0.452 nan 8.290 nan 0.000 0.525 364 I N 2.723 123.247 120.570 -0.076 0.000 2.587 364 I HA 0.327 4.499 4.170 0.003 0.000 0.284 364 I C 1.638 177.699 176.117 -0.093 0.000 1.134 364 I CA 0.450 61.638 61.300 -0.186 0.000 1.410 364 I CB 0.028 37.744 38.000 -0.474 0.000 1.392 364 I HN 0.191 nan 8.210 nan 0.000 0.545 365 G N 5.051 113.844 108.800 -0.012 0.000 2.636 365 G HA2 0.145 4.107 3.960 0.003 0.000 0.246 365 G HA3 0.145 4.107 3.960 0.003 0.000 0.246 365 G C 0.158 175.132 174.900 0.124 0.000 1.216 365 G CA -0.400 44.732 45.100 0.054 0.000 0.854 365 G HN 0.644 nan 8.290 nan 0.000 0.572 366 S N -0.496 115.248 115.700 0.073 0.000 2.558 366 S HA 0.477 4.949 4.470 0.003 0.000 0.293 366 S C 0.772 175.395 174.600 0.038 0.000 1.292 366 S CA 0.832 59.069 58.200 0.063 0.000 1.063 366 S CB 0.471 63.684 63.200 0.022 0.000 0.831 366 S HN 1.673 nan 8.310 nan 0.000 0.499 367 G N 2.472 111.277 108.800 0.008 0.000 2.353 367 G HA2 0.071 4.033 3.960 0.003 0.000 0.308 367 G HA3 0.071 4.033 3.960 0.003 0.000 0.308 367 G C -1.494 173.251 174.900 -0.259 0.000 1.418 367 G CA -0.989 43.979 45.100 -0.221 0.000 0.966 367 G HN 0.630 nan 8.290 nan 0.000 0.638 368 N N -0.291 118.184 118.700 -0.375 0.000 2.456 368 N HA 0.672 5.414 4.740 0.003 0.000 0.288 368 N C -1.318 173.905 175.510 -0.479 0.000 1.059 368 N CA -0.160 52.752 53.050 -0.230 0.000 0.946 368 N CB 1.156 39.602 38.487 -0.068 0.000 1.150 368 N HN 0.438 nan 8.380 nan 0.000 0.479 369 Y N 0.606 120.873 120.300 -0.055 0.000 2.545 369 Y HA 0.421 4.972 4.550 0.002 0.000 0.348 369 Y C -0.100 175.745 175.900 -0.092 0.000 1.002 369 Y CA -0.948 57.093 58.100 -0.099 0.000 1.039 369 Y CB 1.826 40.220 38.460 -0.109 0.000 1.271 369 Y HN 0.079 nan 8.280 nan 0.000 0.467 370 V N 1.670 121.583 119.914 -0.001 0.000 2.483 370 V HA 0.831 4.953 4.120 0.003 0.000 0.295 370 V C 0.082 176.175 176.094 -0.002 0.000 1.035 370 V CA -0.581 61.704 62.300 -0.025 0.000 0.896 370 V CB 1.536 33.282 31.823 -0.128 0.000 0.986 370 V HN 0.922 nan 8.190 nan 0.000 0.447 371 G N 2.239 111.043 108.800 0.007 0.000 2.542 371 G HA2 0.634 4.596 3.960 0.003 0.000 0.311 371 G HA3 0.634 4.596 3.960 0.003 0.000 0.311 371 G C -1.641 173.236 174.900 -0.039 0.000 1.298 371 G CA -0.606 44.496 45.100 0.003 0.000 0.973 371 G HN 0.660 nan 8.290 nan 0.000 0.487 372 V N 3.284 123.171 119.914 -0.044 0.000 2.656 372 V HA 0.596 4.718 4.120 0.003 0.000 0.307 372 V C -0.351 175.681 176.094 -0.103 0.000 1.051 372 V CA -1.031 61.221 62.300 -0.080 0.000 0.893 372 V CB 1.629 33.422 31.823 -0.052 0.000 0.999 372 V HN 0.815 nan 8.190 nan 0.000 0.426 373 L N 6.078 127.186 121.223 -0.191 0.000 2.559 373 L HA 0.256 4.598 4.340 0.003 0.000 0.274 373 L C 1.250 178.062 176.870 -0.097 0.000 1.205 373 L CA 1.687 56.391 54.840 -0.226 0.000 0.907 373 L CB 1.403 43.233 42.059 -0.382 0.000 1.153 373 L HN 0.947 nan 8.230 nan 0.000 0.490 374 S N 4.516 120.201 115.700 -0.026 0.000 2.691 374 S HA 0.287 4.759 4.470 0.003 0.000 0.241 374 S C -0.028 174.732 174.600 0.267 0.000 1.077 374 S CA -0.132 58.144 58.200 0.126 0.000 0.900 374 S CB 0.033 63.366 63.200 0.222 0.000 0.805 374 S HN 0.756 nan 8.310 nan 0.000 0.529 375 W N 1.416 122.750 121.300 0.056 0.000 3.074 375 W HA 0.753 5.416 4.660 0.004 0.000 0.332 375 W C -1.677 174.956 176.519 0.190 0.000 1.253 375 W CA -1.690 55.713 57.345 0.096 0.000 1.180 375 W CB 0.506 30.011 29.460 0.074 0.000 1.445 375 W HN 0.249 nan 8.180 nan 0.000 0.573 376 I N 0.720 121.468 120.570 0.296 0.000 3.002 376 I HA 0.894 5.066 4.170 0.003 0.000 0.310 376 I C -0.331 175.933 176.117 0.245 0.000 1.087 376 I CA -0.864 60.489 61.300 0.088 0.000 1.017 376 I CB 2.258 40.218 38.000 -0.067 0.000 1.226 376 I HN 0.524 nan 8.210 nan 0.000 0.443 377 S N 1.611 117.354 115.700 0.072 0.000 2.671 377 S HA 0.722 5.194 4.470 0.003 0.000 0.277 377 S C -3.111 171.458 174.600 -0.051 0.000 1.165 377 S CA -1.473 56.824 58.200 0.160 0.000 0.822 377 S CB 1.375 64.780 63.200 0.343 0.000 1.150 377 S HN 0.536 nan 8.310 nan 0.000 0.479 378 P HA 0.244 nan 4.420 nan 0.000 0.268 378 P C -2.517 174.712 177.300 -0.118 0.000 1.208 378 P CA -0.662 62.400 63.100 -0.063 0.000 0.777 378 P CB -0.459 31.243 31.700 0.003 0.000 0.875 379 P HA 0.047 nan 4.420 nan 0.000 0.271 379 P C 0.293 177.468 177.300 -0.209 0.000 1.218 379 P CA 0.329 63.307 63.100 -0.203 0.000 0.780 379 P CB 0.454 32.043 31.700 -0.185 0.000 0.901 380 S N 0.668 116.205 115.700 -0.272 0.000 2.423 380 S HA -0.085 4.386 4.470 0.003 0.000 0.231 380 S C 0.231 174.404 174.600 -0.711 0.000 1.014 380 S CA 1.176 59.123 58.200 -0.422 0.000 0.965 380 S CB -0.610 62.350 63.200 -0.400 0.000 0.785 380 S HN 0.644 nan 8.310 nan 0.000 0.495 381 H N -0.675 118.321 119.070 -0.123 0.000 2.865 381 H HA 0.396 4.954 4.556 0.004 0.000 0.362 381 H C -2.971 172.295 175.328 -0.104 0.000 1.114 381 H CA -1.800 54.188 56.048 -0.099 0.000 1.208 381 H CB 0.983 30.686 29.762 -0.099 0.000 1.727 381 H HN -0.059 nan 8.280 nan 0.000 0.534 382 P HA 0.006 nan 4.420 nan 0.000 0.267 382 P C -0.091 177.197 177.300 -0.021 0.000 1.205 382 P CA -0.165 62.962 63.100 0.045 0.000 0.765 382 P CB 0.826 32.536 31.700 0.017 0.000 0.828 383 S N 2.707 118.388 115.700 -0.031 0.000 2.558 383 S HA 0.269 4.740 4.470 0.003 0.000 0.293 383 S C 1.601 176.173 174.600 -0.047 0.000 1.292 383 S CA 1.018 59.167 58.200 -0.085 0.000 1.063 383 S CB -0.967 62.194 63.200 -0.065 0.000 0.831 383 S HN 0.916 nan 8.310 nan 0.000 0.499 384 G N 2.988 111.757 108.800 -0.051 0.000 2.184 384 G HA2 -0.299 3.663 3.960 0.003 0.000 0.264 384 G HA3 -0.299 3.663 3.960 0.003 0.000 0.264 384 G C 0.255 175.145 174.900 -0.016 0.000 0.975 384 G CA 0.533 45.618 45.100 -0.025 0.000 0.642 384 G HN 1.706 nan 8.290 nan 0.000 0.536 385 S N 0.359 116.044 115.700 -0.026 0.000 2.584 385 S HA 0.608 5.079 4.470 0.003 0.000 0.270 385 S C 0.287 174.881 174.600 -0.010 0.000 1.346 385 S CA -0.363 57.827 58.200 -0.017 0.000 1.018 385 S CB 1.543 64.728 63.200 -0.025 0.000 0.899 385 S HN 0.432 nan 8.310 nan 0.000 0.542 386 Q N 0.425 120.229 119.800 0.007 0.000 2.256 386 Q HA 0.396 4.738 4.340 0.003 0.000 0.232 386 Q C -0.184 175.816 176.000 -0.000 0.000 0.965 386 Q CA -0.727 55.093 55.803 0.028 0.000 0.908 386 Q CB 1.003 29.773 28.738 0.053 0.000 1.209 386 Q HN 0.607 nan 8.270 nan 0.000 0.489 387 V N 2.177 122.085 119.914 -0.010 0.000 2.599 387 V HA -0.065 4.056 4.120 0.003 0.000 0.300 387 V C 0.137 176.222 176.094 -0.016 0.000 1.034 387 V CA 0.567 62.801 62.300 -0.109 0.000 1.115 387 V CB 0.414 32.014 31.823 -0.372 0.000 0.934 387 V HN 0.642 nan 8.190 nan 0.000 0.485 388 D N 4.517 124.905 120.400 -0.020 0.000 2.363 388 D HA 0.258 4.900 4.640 0.003 0.000 0.258 388 D C 0.411 176.734 176.300 0.038 0.000 1.259 388 D CA -0.391 53.657 54.000 0.080 0.000 0.921 388 D CB 0.899 41.759 40.800 0.100 0.000 1.201 388 D HN 0.390 nan 8.370 nan 0.000 0.524 389 L N 1.919 123.100 121.223 -0.069 0.000 2.650 389 L HA 0.138 4.480 4.340 0.003 0.000 0.235 389 L C 0.959 177.616 176.870 -0.355 0.000 1.149 389 L CA 0.064 54.757 54.840 -0.246 0.000 0.887 389 L CB -0.082 41.765 42.059 -0.353 0.000 1.021 389 L HN 0.401 nan 8.230 nan 0.000 0.441 390 W N 0.603 121.916 121.300 0.022 0.000 3.047 390 W HA 0.042 4.704 4.660 0.003 0.000 0.250 390 W C 1.056 177.704 176.519 0.216 0.000 1.314 390 W CA -0.199 57.227 57.345 0.135 0.000 1.540 390 W CB 0.036 29.505 29.460 0.016 0.000 1.127 390 W HN -0.050 nan 8.180 nan 0.000 0.679 391 K N 0.777 121.328 120.400 0.251 0.000 2.106 391 K HA 0.525 4.846 4.320 0.003 0.000 0.246 391 K C 0.049 176.759 176.600 0.184 0.000 0.987 391 K CA -0.861 55.540 56.287 0.191 0.000 0.904 391 K CB 1.484 34.044 32.500 0.100 0.000 1.071 391 K HN -0.148 nan 8.250 nan 0.000 0.453 392 I N -1.552 119.129 120.570 0.185 0.000 2.750 392 I HA 0.550 4.722 4.170 0.003 0.000 0.308 392 I C -2.450 173.699 176.117 0.054 0.000 1.016 392 I CA -2.755 58.655 61.300 0.184 0.000 1.098 392 I CB 1.652 39.846 38.000 0.323 0.000 1.279 392 I HN 0.399 nan 8.210 nan 0.000 0.454 393 P HA 0.122 nan 4.420 nan 0.000 0.277 393 P C -1.089 176.079 177.300 -0.220 0.000 1.271 393 P CA -0.423 62.542 63.100 -0.225 0.000 0.795 393 P CB 0.503 32.029 31.700 -0.291 0.000 1.101 394 N N 0.016 118.648 118.700 -0.114 0.000 2.555 394 N HA 0.066 4.808 4.740 0.003 0.000 0.244 394 N C 0.256 175.870 175.510 0.173 0.000 1.114 394 N CA -0.038 53.037 53.050 0.041 0.000 0.963 394 N CB -0.705 37.802 38.487 0.033 0.000 1.276 394 N HN 0.232 nan 8.380 nan 0.000 0.510 395 Y N 0.982 121.399 120.300 0.195 0.000 2.439 395 Y HA 0.180 4.731 4.550 0.002 0.000 0.292 395 Y C 1.833 177.769 175.900 0.059 0.000 1.130 395 Y CA 0.600 58.775 58.100 0.126 0.000 1.254 395 Y CB 0.006 38.510 38.460 0.073 0.000 1.000 395 Y HN 0.449 nan 8.280 nan 0.000 0.554 396 G N -0.822 108.105 108.800 0.212 0.000 2.531 396 G HA2 0.280 4.242 3.960 0.003 0.000 0.313 396 G HA3 0.280 4.242 3.960 0.003 0.000 0.313 396 G C 0.812 175.779 174.900 0.113 0.000 1.238 396 G CA 0.009 45.194 45.100 0.141 0.000 0.994 396 G HN 0.183 nan 8.290 nan 0.000 0.493 397 S N -1.483 114.273 115.700 0.095 0.000 2.453 397 S HA 0.115 4.587 4.470 0.003 0.000 0.231 397 S C 1.141 175.773 174.600 0.054 0.000 1.005 397 S CA 0.920 59.161 58.200 0.068 0.000 0.949 397 S CB -0.396 62.839 63.200 0.059 0.000 0.774 397 S HN 1.449 nan 8.310 nan 0.000 0.510 398 S N -0.652 115.078 115.700 0.050 0.000 2.643 398 S HA 0.582 5.053 4.470 0.003 0.000 0.270 398 S C 0.125 174.746 174.600 0.036 0.000 1.166 398 S CA -0.874 57.347 58.200 0.036 0.000 0.815 398 S CB 0.187 63.401 63.200 0.023 0.000 1.139 398 S HN -0.018 nan 8.310 nan 0.000 0.472 399 I N 1.593 122.180 120.570 0.027 0.000 2.850 399 I HA -0.040 4.132 4.170 0.003 0.000 0.266 399 I C 2.472 178.602 176.117 0.021 0.000 1.257 399 I CA 1.717 63.033 61.300 0.028 0.000 1.465 399 I CB -0.722 37.290 38.000 0.020 0.000 1.091 399 I HN 0.943 nan 8.210 nan 0.000 0.467 400 T N -3.121 111.442 114.554 0.016 0.000 3.081 400 T HA 0.081 4.433 4.350 0.003 0.000 0.250 400 T C 0.838 175.539 174.700 0.001 0.000 1.100 400 T CA -0.229 61.877 62.100 0.010 0.000 1.038 400 T CB -0.160 68.714 68.868 0.010 0.000 0.962 400 T HN 0.300 nan 8.240 nan 0.000 0.516 401 E N 1.541 121.741 120.200 -0.000 0.000 2.316 401 E HA 0.491 4.842 4.350 0.003 0.000 0.275 401 E C -0.429 176.120 176.600 -0.086 0.000 1.029 401 E CA -0.489 55.899 56.400 -0.020 0.000 0.871 401 E CB 1.016 30.723 29.700 0.011 0.000 1.022 401 E HN 0.495 nan 8.360 nan 0.000 0.418 402 A N 3.367 126.114 122.820 -0.122 0.000 2.404 402 A HA 0.147 4.469 4.320 0.003 0.000 0.273 402 A C 0.753 178.015 177.584 -0.536 0.000 1.144 402 A CA 0.044 51.948 52.037 -0.222 0.000 0.806 402 A CB 0.050 18.963 19.000 -0.145 0.000 1.080 402 A HN 0.706 nan 8.150 nan 0.000 0.509 403 T N -0.896 113.295 114.554 -0.604 0.000 3.091 403 T HA 0.294 4.646 4.350 0.003 0.000 0.277 403 T C 0.235 174.547 174.700 -0.648 0.000 0.996 403 T CA 0.500 62.001 62.100 -0.998 0.000 0.897 403 T CB -0.757 67.752 68.868 -0.599 0.000 1.109 403 T HN 0.957 nan 8.240 nan 0.000 0.534 404 H N 0.641 119.626 119.070 -0.142 0.000 2.826 404 H HA -0.100 4.458 4.556 0.003 0.000 0.306 404 H C -0.327 174.972 175.328 -0.048 0.000 1.235 404 H CA -0.054 55.968 56.048 -0.043 0.000 1.150 404 H CB -2.454 27.319 29.762 0.018 0.000 1.409 404 H HN 0.439 nan 8.280 nan 0.000 0.420 405 L N 0.509 121.729 121.223 -0.005 0.000 2.483 405 L HA 0.233 4.574 4.340 0.003 0.000 0.276 405 L C 1.297 178.196 176.870 0.049 0.000 1.213 405 L CA 0.339 55.177 54.840 -0.004 0.000 0.843 405 L CB 0.369 42.439 42.059 0.017 0.000 1.107 405 L HN 0.497 nan 8.230 nan 0.000 0.487 406 A N 4.929 127.780 122.820 0.052 0.000 2.483 406 A HA 0.366 4.688 4.320 0.003 0.000 0.238 406 A C -2.153 175.469 177.584 0.064 0.000 1.070 406 A CA -0.969 51.111 52.037 0.071 0.000 0.770 406 A CB -0.506 18.545 19.000 0.085 0.000 1.008 406 A HN 0.454 nan 8.150 nan 0.000 0.497 407 P HA 0.172 nan 4.420 nan 0.000 0.272 407 P C -0.014 177.288 177.300 0.004 0.000 1.240 407 P CA -0.258 62.880 63.100 0.062 0.000 0.791 407 P CB 0.423 32.181 31.700 0.096 0.000 0.978 408 S N -0.319 115.347 115.700 -0.057 0.000 2.584 408 S HA 0.207 4.678 4.470 0.003 0.000 0.270 408 S C 0.054 174.415 174.600 -0.399 0.000 1.346 408 S CA -0.365 57.657 58.200 -0.297 0.000 1.018 408 S CB 0.121 63.016 63.200 -0.510 0.000 0.899 408 S HN 0.172 nan 8.310 nan 0.000 0.542 409 V N 2.837 122.426 119.914 -0.542 0.000 2.417 409 V HA 0.422 4.544 4.120 0.003 0.000 0.291 409 V C -1.235 174.441 176.094 -0.697 0.000 1.024 409 V CA -0.559 61.431 62.300 -0.517 0.000 0.861 409 V CB 0.722 32.262 31.823 -0.471 0.000 0.985 409 V HN 0.756 nan 8.190 nan 0.000 0.436 410 Y N 4.506 124.609 120.300 -0.329 0.000 2.468 410 Y HA 0.545 5.096 4.550 0.003 0.000 0.342 410 Y C -2.168 173.545 175.900 -0.312 0.000 1.021 410 Y CA -2.977 54.979 58.100 -0.240 0.000 1.079 410 Y CB 1.470 39.848 38.460 -0.135 0.000 1.226 410 Y HN 0.460 nan 8.280 nan 0.000 0.460 411 P HA 0.034 nan 4.420 nan 0.000 0.264 411 P C -1.975 175.309 177.300 -0.028 0.000 1.193 411 P CA -0.926 62.133 63.100 -0.068 0.000 0.763 411 P CB 0.460 32.151 31.700 -0.015 0.000 0.810 412 P HA 0.128 nan 4.420 nan 0.000 0.251 412 P C 0.535 177.864 177.300 0.047 0.000 1.223 412 P CA 0.630 63.737 63.100 0.012 0.000 0.796 412 P CB 0.217 31.854 31.700 -0.104 0.000 1.068 413 G N 0.214 109.023 108.800 0.016 0.000 2.409 413 G HA2 -0.065 3.897 3.960 0.003 0.000 0.421 413 G HA3 -0.065 3.897 3.960 0.003 0.000 0.421 413 G C -0.522 174.393 174.900 0.026 0.000 1.259 413 G CA -0.506 44.508 45.100 -0.144 0.000 1.011 413 G HN -0.116 nan 8.290 nan 0.000 0.497 414 F N -0.420 119.583 119.950 0.088 0.000 3.084 414 F HA -0.069 4.460 4.527 0.003 0.000 0.286 414 F C 2.264 178.106 175.800 0.071 0.000 0.855 414 F CA 2.430 60.485 58.000 0.093 0.000 1.091 414 F CB -1.568 37.518 39.000 0.144 0.000 1.177 414 F HN 2.560 nan 8.300 nan 0.000 0.542 415 G N -0.697 108.181 108.800 0.131 0.000 2.155 415 G HA2 -0.328 3.634 3.960 0.003 0.000 0.257 415 G HA3 -0.328 3.634 3.960 0.003 0.000 0.257 415 G C 0.183 175.143 174.900 0.100 0.000 0.983 415 G CA 0.366 45.522 45.100 0.093 0.000 0.676 415 G HN 0.567 nan 8.290 nan 0.000 0.528 416 E N -0.278 120.008 120.200 0.144 0.000 2.343 416 E HA 0.500 4.852 4.350 0.003 0.000 0.269 416 E C 0.555 177.210 176.600 0.092 0.000 1.047 416 E CA -0.114 56.371 56.400 0.141 0.000 0.874 416 E CB 1.965 31.809 29.700 0.240 0.000 1.033 416 E HN 0.725 nan 8.360 nan 0.000 0.409 417 V N 0.471 120.430 119.914 0.074 0.000 2.628 417 V HA 0.441 4.562 4.120 0.003 0.000 0.306 417 V C -0.175 175.957 176.094 0.064 0.000 1.045 417 V CA -1.149 61.187 62.300 0.060 0.000 0.905 417 V CB 1.058 32.912 31.823 0.052 0.000 0.997 417 V HN 0.537 nan 8.190 nan 0.000 0.436 418 L N 3.636 124.876 121.223 0.029 0.000 2.490 418 L HA 0.295 4.637 4.340 0.003 0.000 0.274 418 L C -0.043 176.731 176.870 -0.160 0.000 1.201 418 L CA 0.093 54.872 54.840 -0.102 0.000 0.869 418 L CB 0.904 42.834 42.059 -0.215 0.000 1.123 418 L HN 0.553 nan 8.230 nan 0.000 0.484 419 V N 3.951 123.711 119.914 -0.258 0.000 2.427 419 V HA 0.400 4.522 4.120 0.003 0.000 0.286 419 V C -0.254 175.477 176.094 -0.604 0.000 1.034 419 V CA -0.336 61.818 62.300 -0.243 0.000 0.893 419 V CB 1.347 33.137 31.823 -0.054 0.000 0.982 419 V HN 0.350 nan 8.190 nan 0.000 0.452 420 F N 3.682 123.576 119.950 -0.093 0.000 2.508 420 F HA 0.651 5.180 4.527 0.003 0.000 0.325 420 F C -0.302 175.314 175.800 -0.305 0.000 1.090 420 F CA -0.725 57.254 58.000 -0.034 0.000 0.945 420 F CB 1.626 40.775 39.000 0.248 0.000 1.156 420 F HN 0.285 nan 8.300 nan 0.000 0.463 421 F N 3.960 124.053 119.950 0.240 0.000 2.405 421 F HA 0.511 5.039 4.527 0.003 0.000 0.355 421 F C -0.034 175.824 175.800 0.097 0.000 1.121 421 F CA -0.725 57.347 58.000 0.120 0.000 1.112 421 F CB 0.925 39.941 39.000 0.028 0.000 1.126 421 F HN 0.106 nan 8.300 nan 0.000 0.481 422 M N 2.195 121.914 119.600 0.199 0.000 2.472 422 M HA 0.550 5.032 4.480 0.003 0.000 0.331 422 M C -0.470 175.880 176.300 0.083 0.000 1.170 422 M CA -0.547 54.818 55.300 0.109 0.000 1.009 422 M CB 1.928 34.592 32.600 0.107 0.000 1.672 422 M HN 0.466 nan 8.290 nan 0.000 0.453 423 S N 1.033 116.753 115.700 0.034 0.000 2.627 423 S HA 0.619 5.091 4.470 0.003 0.000 0.283 423 S C -0.868 173.746 174.600 0.023 0.000 1.127 423 S CA -1.056 57.161 58.200 0.028 0.000 0.863 423 S CB 2.500 65.705 63.200 0.009 0.000 1.121 423 S HN 0.372 nan 8.310 nan 0.000 0.479 424 K N 1.586 122.005 120.400 0.032 0.000 2.211 424 K HA 0.461 4.783 4.320 0.003 0.000 0.275 424 K C -0.765 175.866 176.600 0.051 0.000 1.024 424 K CA -0.499 55.814 56.287 0.043 0.000 0.887 424 K CB 1.379 33.898 32.500 0.032 0.000 1.084 424 K HN 0.572 nan 8.250 nan 0.000 0.463 425 M N 4.769 124.425 119.600 0.094 0.000 2.149 425 M HA 0.348 4.830 4.480 0.003 0.000 0.342 425 M C -2.540 173.877 176.300 0.195 0.000 1.068 425 M CA -2.045 53.329 55.300 0.123 0.000 0.991 425 M CB 1.169 33.836 32.600 0.111 0.000 1.596 425 M HN 0.163 nan 8.290 nan 0.000 0.439 426 P HA 0.510 nan 4.420 nan 0.000 0.266 426 P C -0.316 177.190 177.300 0.343 0.000 1.193 426 P CA 0.310 63.514 63.100 0.173 0.000 0.770 426 P CB 0.464 32.249 31.700 0.142 0.000 0.836 427 G N 2.518 111.464 108.800 0.243 0.000 2.369 427 G HA2 0.102 4.064 3.960 0.003 0.000 0.307 427 G HA3 0.102 4.064 3.960 0.003 0.000 0.307 427 G C -2.973 171.994 174.900 0.111 0.000 1.327 427 G CA -0.817 44.525 45.100 0.404 0.000 0.963 427 G HN 0.349 nan 8.290 nan 0.000 0.590 428 P HA 0.420 nan 4.420 nan 0.000 0.237 428 P C 0.558 177.766 177.300 -0.153 0.000 1.723 428 P CA 1.087 64.190 63.100 0.005 0.000 0.882 428 P CB 0.206 31.968 31.700 0.105 0.000 1.810 429 G N -0.653 107.778 108.800 -0.615 0.000 2.488 429 G HA2 0.484 4.446 3.960 0.003 0.000 0.301 429 G HA3 0.484 4.446 3.960 0.003 0.000 0.301 429 G C -1.744 172.615 174.900 -0.901 0.000 1.339 429 G CA -0.415 44.201 45.100 -0.807 0.000 0.803 429 G HN 0.072 nan 8.290 nan 0.000 0.482 430 A N 0.191 122.703 122.820 -0.514 0.000 2.621 430 A HA 0.666 4.988 4.320 0.003 0.000 0.329 430 A C -1.248 176.277 177.584 -0.099 0.000 1.458 430 A CA -0.361 51.525 52.037 -0.251 0.000 1.052 430 A CB -0.455 18.491 19.000 -0.090 0.000 1.142 430 A HN 0.521 nan 8.150 nan 0.000 0.523 431 Y N 1.611 121.929 120.300 0.030 0.000 2.328 431 Y HA 0.361 4.913 4.550 0.003 0.000 0.337 431 Y C 0.130 176.032 175.900 0.002 0.000 1.008 431 Y CA -1.791 56.322 58.100 0.021 0.000 1.129 431 Y CB 1.177 39.651 38.460 0.024 0.000 1.185 431 Y HN 0.557 nan 8.280 nan 0.000 0.476 432 N N 3.796 122.594 118.700 0.163 0.000 2.476 432 N HA 0.240 4.982 4.740 0.003 0.000 0.257 432 N C -1.523 173.940 175.510 -0.079 0.000 0.970 432 N CA -0.561 52.527 53.050 0.062 0.000 0.938 432 N CB 2.269 40.821 38.487 0.109 0.000 1.144 432 N HN 0.506 nan 8.380 nan 0.000 0.500 433 L N 5.324 126.475 121.223 -0.120 0.000 2.262 433 L HA 0.552 4.894 4.340 0.003 0.000 0.288 433 L C -2.446 174.237 176.870 -0.312 0.000 1.035 433 L CA -1.658 53.022 54.840 -0.267 0.000 0.820 433 L CB 1.086 43.028 42.059 -0.194 0.000 1.204 433 L HN 0.332 nan 8.230 nan 0.000 0.424 434 P HA 0.413 nan 4.420 nan 0.000 0.284 434 P C -1.343 175.765 177.300 -0.320 0.000 1.258 434 P CA -0.568 62.269 63.100 -0.439 0.000 0.824 434 P CB 1.529 32.574 31.700 -1.092 0.000 1.038 435 C N 0.879 120.249 119.300 0.117 0.000 3.171 435 C HA 0.508 4.969 4.460 0.003 0.000 0.308 435 C C 1.549 176.879 174.990 0.565 0.000 1.334 435 C CA -0.772 58.383 59.018 0.228 0.000 1.473 435 C CB 0.183 27.962 27.740 0.066 0.000 1.866 435 C HN 0.495 nan 8.230 nan 0.000 0.465 436 L N 0.339 121.887 121.223 0.542 0.000 2.270 436 L HA 0.319 4.661 4.340 0.003 0.000 0.210 436 L C 0.165 177.278 176.870 0.405 0.000 1.104 436 L CA 1.023 56.122 54.840 0.431 0.000 0.804 436 L CB -0.173 42.098 42.059 0.354 0.000 0.937 436 L HN 0.592 nan 8.230 nan 0.000 0.450 437 L N -1.254 120.088 121.223 0.199 0.000 2.472 437 L HA 0.425 4.767 4.340 0.003 0.000 0.260 437 L C -2.588 174.078 176.870 -0.340 0.000 0.963 437 L CA -1.993 52.741 54.840 -0.176 0.000 0.829 437 L CB 2.302 44.353 42.059 -0.013 0.000 1.348 437 L HN -0.335 nan 8.230 nan 0.000 0.408 438 P HA 0.023 nan 4.420 nan 0.000 0.269 438 P C -0.059 177.151 177.300 -0.149 0.000 1.215 438 P CA -0.201 62.633 63.100 -0.443 0.000 0.780 438 P CB 0.747 32.088 31.700 -0.598 0.000 0.898 439 Q N 1.819 121.584 119.800 -0.058 0.000 2.135 439 Q HA -0.239 4.103 4.340 0.003 0.000 0.204 439 Q C 1.315 177.348 176.000 0.054 0.000 0.981 439 Q CA 2.032 57.839 55.803 0.008 0.000 0.856 439 Q CB -0.590 28.152 28.738 0.007 0.000 0.902 439 Q HN 0.375 nan 8.270 nan 0.000 0.425 440 E N -1.223 119.021 120.200 0.074 0.000 2.204 440 E HA -0.139 4.213 4.350 0.003 0.000 0.194 440 E C 1.378 178.089 176.600 0.186 0.000 0.989 440 E CA 0.818 57.287 56.400 0.116 0.000 0.824 440 E CB -0.258 29.505 29.700 0.105 0.000 0.756 440 E HN 0.443 nan 8.360 nan 0.000 0.477 441 Y N 0.140 120.404 120.300 -0.059 0.000 2.242 441 Y HA -0.090 4.462 4.550 0.003 0.000 0.291 441 Y C 1.922 177.836 175.900 0.023 0.000 1.137 441 Y CA 0.539 58.610 58.100 -0.049 0.000 1.181 441 Y CB -0.373 38.020 38.460 -0.112 0.000 0.989 441 Y HN 0.061 nan 8.280 nan 0.000 0.527 442 I N -0.642 120.033 120.570 0.175 0.000 2.202 442 I HA -0.300 3.872 4.170 0.003 0.000 0.242 442 I C 2.475 178.643 176.117 0.084 0.000 1.091 442 I CA 1.622 62.993 61.300 0.117 0.000 1.368 442 I CB -0.586 37.465 38.000 0.085 0.000 1.058 442 I HN 0.176 nan 8.210 nan 0.000 0.410 443 S N -0.314 115.428 115.700 0.070 0.000 2.382 443 S HA -0.280 4.192 4.470 0.003 0.000 0.228 443 S C 2.116 176.735 174.600 0.032 0.000 1.027 443 S CA 1.160 59.382 58.200 0.037 0.000 0.991 443 S CB -0.822 62.394 63.200 0.026 0.000 0.823 443 S HN 0.499 nan 8.310 nan 0.000 0.469 444 H N 2.023 121.067 119.070 -0.043 0.000 2.321 444 H HA 0.041 4.599 4.556 0.003 0.000 0.300 444 H C 2.012 177.279 175.328 -0.102 0.000 1.087 444 H CA 1.909 57.898 56.048 -0.099 0.000 1.319 444 H CB -0.329 29.328 29.762 -0.175 0.000 1.379 444 H HN 0.410 nan 8.280 nan 0.000 0.501 445 L N 0.173 121.449 121.223 0.089 0.000 2.093 445 L HA -0.105 4.237 4.340 0.003 0.000 0.208 445 L C 3.117 179.990 176.870 0.006 0.000 1.085 445 L CA 0.939 55.814 54.840 0.058 0.000 0.755 445 L CB -0.513 41.626 42.059 0.132 0.000 0.904 445 L HN 0.252 nan 8.230 nan 0.000 0.435 446 A N -0.975 121.851 122.820 0.009 0.000 1.972 446 A HA -0.213 4.109 4.320 0.003 0.000 0.219 446 A C 2.546 180.105 177.584 -0.042 0.000 1.169 446 A CA 1.999 54.034 52.037 -0.004 0.000 0.635 446 A CB -0.538 18.463 19.000 0.002 0.000 0.810 446 A HN 0.375 nan 8.150 nan 0.000 0.446 447 S N -0.709 114.939 115.700 -0.087 0.000 2.357 447 S HA -0.169 4.303 4.470 0.003 0.000 0.221 447 S C 2.038 176.551 174.600 -0.146 0.000 1.031 447 S CA 1.435 59.562 58.200 -0.121 0.000 0.982 447 S CB -0.330 62.771 63.200 -0.164 0.000 0.853 447 S HN 0.685 nan 8.310 nan 0.000 0.458 448 E N 0.446 120.518 120.200 -0.213 0.000 2.110 448 E HA -0.161 4.191 4.350 0.003 0.000 0.193 448 E C 0.079 176.626 176.600 -0.089 0.000 0.988 448 E CA 0.955 57.229 56.400 -0.210 0.000 0.804 448 E CB -0.208 29.307 29.700 -0.307 0.000 0.745 448 E HN 0.617 nan 8.360 nan 0.000 0.458 449 Q N -0.425 119.351 119.800 -0.041 0.000 2.439 449 Q HA -0.217 4.125 4.340 0.003 0.000 0.325 449 Q C -0.526 175.488 176.000 0.024 0.000 1.372 449 Q CA -0.057 55.747 55.803 0.000 0.000 0.909 449 Q CB -1.925 26.805 28.738 -0.013 0.000 1.167 449 Q HN 0.430 nan 8.270 nan 0.000 0.418 450 A N 1.222 124.088 122.820 0.077 0.000 2.573 450 A HA 0.136 4.458 4.320 0.003 0.000 0.250 450 A C -0.800 176.823 177.584 0.066 0.000 1.049 450 A CA -0.364 51.753 52.037 0.133 0.000 0.767 450 A CB 0.165 19.389 19.000 0.374 0.000 0.965 450 A HN 0.318 nan 8.150 nan 0.000 0.514 451 P HA 0.074 nan 4.420 nan 0.000 0.240 451 P C 0.324 177.595 177.300 -0.048 0.000 1.190 451 P CA 0.957 64.054 63.100 -0.006 0.000 0.781 451 P CB 0.431 32.130 31.700 -0.003 0.000 0.931 452 T N -0.134 114.385 114.554 -0.057 0.000 3.624 452 T HA 0.239 4.590 4.350 0.003 0.000 0.244 452 T C -0.095 174.303 174.700 -0.502 0.000 1.063 452 T CA -0.313 61.678 62.100 -0.182 0.000 1.252 452 T CB 0.101 68.925 68.868 -0.074 0.000 1.021 452 T HN -0.279 nan 8.240 nan 0.000 0.590 453 V N 2.098 121.672 119.914 -0.566 0.000 2.508 453 V HA 0.524 4.645 4.120 0.003 0.000 0.281 453 V C 1.282 176.610 176.094 -1.278 0.000 1.041 453 V CA -0.077 61.565 62.300 -1.096 0.000 1.016 453 V CB 0.950 32.459 31.823 -0.523 0.000 0.984 453 V HN 0.690 nan 8.190 nan 0.000 0.478 454 G N 3.272 110.785 108.800 -2.145 0.000 2.509 454 G HA2 0.270 4.232 3.960 0.003 0.000 0.269 454 G HA3 0.270 4.232 3.960 0.003 0.000 0.269 454 G C 0.578 175.203 174.900 -0.460 0.000 1.416 454 G CA -0.254 44.239 45.100 -1.012 0.000 1.052 454 G HN 0.702 nan 8.290 nan 0.000 0.542 455 E N -0.540 119.534 120.200 -0.209 0.000 2.152 455 E HA 0.269 4.621 4.350 0.003 0.000 0.192 455 E C 0.790 177.314 176.600 -0.127 0.000 0.983 455 E CA 0.920 57.242 56.400 -0.130 0.000 0.818 455 E CB 0.179 29.810 29.700 -0.115 0.000 0.758 455 E HN 0.444 nan 8.360 nan 0.000 0.467 456 A N 0.333 123.101 122.820 -0.087 0.000 2.589 456 A HA 0.642 4.964 4.320 0.003 0.000 0.296 456 A C -1.515 176.081 177.584 0.021 0.000 1.062 456 A CA -0.451 51.451 52.037 -0.225 0.000 0.686 456 A CB 1.496 20.164 19.000 -0.554 0.000 1.282 456 A HN 0.081 nan 8.150 nan 0.000 0.404 457 A N 1.237 124.010 122.820 -0.078 0.000 2.260 457 A HA 0.598 4.920 4.320 0.003 0.000 0.308 457 A C -0.306 177.115 177.584 -0.272 0.000 1.254 457 A CA -0.384 51.513 52.037 -0.234 0.000 0.874 457 A CB 0.149 18.953 19.000 -0.326 0.000 1.153 457 A HN 1.771 nan 8.150 nan 0.000 0.527 458 L N 4.074 125.048 121.223 -0.416 0.000 2.360 458 L HA 0.525 4.866 4.340 0.003 0.000 0.276 458 L C -0.625 176.042 176.870 -0.338 0.000 1.121 458 L CA 0.462 55.070 54.840 -0.386 0.000 0.845 458 L CB 0.028 41.755 42.059 -0.554 0.000 1.143 458 L HN 0.595 nan 8.230 nan 0.000 0.452 459 L N 5.061 126.245 121.223 -0.065 0.000 2.341 459 L HA 0.553 4.895 4.340 0.003 0.000 0.267 459 L C -0.598 176.459 176.870 0.310 0.000 1.009 459 L CA -0.862 54.021 54.840 0.072 0.000 0.819 459 L CB 1.815 44.007 42.059 0.220 0.000 1.323 459 L HN 0.600 nan 8.230 nan 0.000 0.425 460 H N -0.041 119.157 119.070 0.213 0.000 2.492 460 H HA 0.279 4.837 4.556 0.003 0.000 0.345 460 H C -1.475 174.038 175.328 0.308 0.000 1.136 460 H CA -0.692 55.512 56.048 0.260 0.000 1.202 460 H CB 2.391 32.223 29.762 0.116 0.000 1.524 460 H HN 0.424 nan 8.280 nan 0.000 0.506 461 Y N 3.402 123.846 120.300 0.240 0.000 2.383 461 Y HA 0.302 4.854 4.550 0.003 0.000 0.344 461 Y C -1.041 174.815 175.900 -0.074 0.000 0.986 461 Y CA -0.632 57.357 58.100 -0.186 0.000 1.175 461 Y CB 0.305 38.542 38.460 -0.371 0.000 1.152 461 Y HN 0.300 nan 8.280 nan 0.000 0.511 462 V N 6.128 125.779 119.914 -0.437 0.000 2.555 462 V HA 0.160 4.282 4.120 0.003 0.000 0.302 462 V C -0.674 175.176 176.094 -0.407 0.000 1.038 462 V CA -1.167 60.966 62.300 -0.279 0.000 0.887 462 V CB 1.869 33.625 31.823 -0.112 0.000 0.991 462 V HN 0.723 nan 8.190 nan 0.000 0.434 463 D N 5.753 125.991 120.400 -0.270 0.000 2.339 463 D HA 0.260 4.902 4.640 0.003 0.000 0.256 463 D C -1.586 174.630 176.300 -0.140 0.000 1.214 463 D CA -1.264 52.610 54.000 -0.209 0.000 0.877 463 D CB 1.858 42.578 40.800 -0.132 0.000 1.111 463 D HN 0.213 nan 8.370 nan 0.000 0.478 464 P HA -0.122 nan 4.420 nan 0.000 0.215 464 P C 0.670 177.934 177.300 -0.059 0.000 1.157 464 P CA 0.890 63.938 63.100 -0.087 0.000 0.868 464 P CB 0.236 31.889 31.700 -0.078 0.000 0.788 465 D N -1.399 118.969 120.400 -0.053 0.000 2.097 465 D HA -0.113 4.529 4.640 0.003 0.000 0.195 465 D C 1.941 178.222 176.300 -0.033 0.000 0.989 465 D CA 1.546 55.524 54.000 -0.037 0.000 0.827 465 D CB -0.841 39.940 40.800 -0.032 0.000 0.966 465 D HN 0.143 nan 8.370 nan 0.000 0.456 466 T N -1.493 113.038 114.554 -0.038 0.000 3.054 466 T HA 0.220 4.572 4.350 0.003 0.000 0.259 466 T C 1.334 176.016 174.700 -0.031 0.000 1.092 466 T CA 1.250 63.331 62.100 -0.031 0.000 1.121 466 T CB 0.027 68.876 68.868 -0.030 0.000 0.912 466 T HN 0.345 nan 8.240 nan 0.000 0.489 467 G N 1.728 110.503 108.800 -0.041 0.000 2.184 467 G HA2 -0.279 3.683 3.960 0.003 0.000 0.264 467 G HA3 -0.279 3.683 3.960 0.003 0.000 0.264 467 G C 0.270 175.151 174.900 -0.032 0.000 0.975 467 G CA 0.355 45.435 45.100 -0.034 0.000 0.642 467 G HN 0.648 nan 8.290 nan 0.000 0.536 468 R N 0.601 121.076 120.500 -0.042 0.000 2.449 468 R HA 0.203 4.545 4.340 0.003 0.000 0.296 468 R C 0.397 176.667 176.300 -0.050 0.000 1.047 468 R CA -0.169 55.908 56.100 -0.039 0.000 1.018 468 R CB 0.125 30.404 30.300 -0.035 0.000 0.962 468 R HN 0.224 nan 8.270 nan 0.000 0.428 469 N N 4.706 123.375 118.700 -0.052 0.000 2.431 469 N HA -0.023 4.719 4.740 0.003 0.000 0.265 469 N C 0.416 175.907 175.510 -0.033 0.000 1.184 469 N CA 0.212 53.213 53.050 -0.081 0.000 0.943 469 N CB 0.591 38.922 38.487 -0.259 0.000 1.080 469 N HN 0.634 nan 8.380 nan 0.000 0.477 470 L N 1.922 123.169 121.223 0.041 0.000 2.567 470 L HA 0.404 4.745 4.340 0.003 0.000 0.225 470 L C 1.046 178.045 176.870 0.216 0.000 1.119 470 L CA -0.048 54.866 54.840 0.123 0.000 0.871 470 L CB -0.251 41.908 42.059 0.166 0.000 1.036 470 L HN 0.683 nan 8.230 nan 0.000 0.459 471 G N 0.032 108.980 108.800 0.246 0.000 2.405 471 G HA2 0.131 4.093 3.960 0.003 0.000 0.303 471 G HA3 0.131 4.093 3.960 0.003 0.000 0.303 471 G C -1.414 173.744 174.900 0.431 0.000 1.644 471 G CA -0.792 44.488 45.100 0.300 0.000 0.899 471 G HN -0.048 nan 8.290 nan 0.000 0.667 472 E N 0.468 120.820 120.200 0.255 0.000 2.259 472 E HA 0.585 4.936 4.350 0.003 0.000 0.281 472 E C -0.805 175.959 176.600 0.274 0.000 1.027 472 E CA -0.068 56.541 56.400 0.347 0.000 0.838 472 E CB 1.421 31.255 29.700 0.224 0.000 1.066 472 E HN 0.328 nan 8.360 nan 0.000 0.401 473 F N 1.184 121.275 119.950 0.235 0.000 2.611 473 F HA 0.445 4.974 4.527 0.003 0.000 0.324 473 F C 0.167 176.007 175.800 0.067 0.000 1.061 473 F CA -1.105 56.997 58.000 0.169 0.000 0.954 473 F CB 1.877 40.988 39.000 0.185 0.000 1.301 473 F HN 0.078 nan 8.300 nan 0.000 0.482 474 K N 1.100 121.634 120.400 0.224 0.000 2.270 474 K HA 0.777 5.099 4.320 0.003 0.000 0.255 474 K C -1.170 175.434 176.600 0.006 0.000 0.936 474 K CA -0.807 55.489 56.287 0.015 0.000 0.809 474 K CB 2.069 34.500 32.500 -0.114 0.000 1.131 474 K HN 0.627 nan 8.250 nan 0.000 0.427 475 A N 2.981 125.732 122.820 -0.116 0.000 2.292 475 A HA 0.496 4.818 4.320 0.003 0.000 0.319 475 A C -1.354 176.064 177.584 -0.278 0.000 1.206 475 A CA -0.452 51.523 52.037 -0.102 0.000 0.835 475 A CB 0.219 19.207 19.000 -0.019 0.000 1.164 475 A HN 0.660 nan 8.150 nan 0.000 0.505 476 Y N 2.529 122.584 120.300 -0.409 0.000 2.352 476 Y HA 0.357 4.909 4.550 0.003 0.000 0.326 476 Y C -1.429 174.278 175.900 -0.321 0.000 1.166 476 Y CA -1.638 56.180 58.100 -0.470 0.000 1.182 476 Y CB 1.352 39.218 38.460 -0.989 0.000 1.216 476 Y HN 0.553 nan 8.280 nan 0.000 0.474 477 P HA -0.199 nan 4.420 nan 0.000 0.217 477 P C 0.544 177.868 177.300 0.039 0.000 1.151 477 P CA 1.761 64.857 63.100 -0.007 0.000 0.849 477 P CB 0.292 31.988 31.700 -0.007 0.000 0.787 478 D N -1.892 118.550 120.400 0.070 0.000 2.371 478 D HA 0.075 4.716 4.640 0.003 0.000 0.221 478 D C 1.260 177.681 176.300 0.202 0.000 0.986 478 D CA 1.295 55.399 54.000 0.173 0.000 0.899 478 D CB -0.529 40.463 40.800 0.320 0.000 0.902 478 D HN 0.180 nan 8.370 nan 0.000 0.530 479 G N 0.555 109.420 108.800 0.107 0.000 2.309 479 G HA2 -0.115 3.847 3.960 0.003 0.000 0.183 479 G HA3 -0.115 3.847 3.960 0.003 0.000 0.183 479 G C -0.171 174.889 174.900 0.267 0.000 1.063 479 G CA -0.161 45.040 45.100 0.169 0.000 0.768 479 G HN 0.316 nan 8.290 nan 0.000 0.490 480 F N -2.011 118.042 119.950 0.172 0.000 2.643 480 F HA 0.903 5.432 4.527 0.003 0.000 0.314 480 F C -0.939 174.970 175.800 0.182 0.000 1.096 480 F CA -2.192 55.886 58.000 0.131 0.000 0.953 480 F CB 1.098 40.123 39.000 0.042 0.000 1.345 480 F HN 0.043 nan 8.300 nan 0.000 0.468 481 L N 1.493 122.918 121.223 0.338 0.000 2.330 481 L HA 0.858 5.199 4.340 0.003 0.000 0.271 481 L C 0.038 177.124 176.870 0.359 0.000 1.013 481 L CA -0.185 54.808 54.840 0.256 0.000 0.816 481 L CB 2.391 44.508 42.059 0.097 0.000 1.287 481 L HN 1.027 nan 8.230 nan 0.000 0.435 482 T N -1.553 113.232 114.554 0.385 0.000 2.883 482 T HA 0.834 5.186 4.350 0.003 0.000 0.296 482 T C -0.470 174.330 174.700 0.166 0.000 1.117 482 T CA -0.739 61.543 62.100 0.303 0.000 1.006 482 T CB 1.557 70.654 68.868 0.382 0.000 1.191 482 T HN 0.913 nan 8.240 nan 0.000 0.508 483 C N -0.268 119.011 119.300 -0.034 0.000 3.340 483 C HA 0.898 5.360 4.460 0.003 0.000 0.333 483 C C -0.901 174.024 174.990 -0.110 0.000 1.464 483 C CA -0.867 57.971 59.018 -0.300 0.000 1.337 483 C CB 0.772 27.955 27.740 -0.929 0.000 1.740 483 C HN 0.884 nan 8.230 nan 0.000 0.450 484 V N 2.696 122.541 119.914 -0.116 0.000 2.347 484 V HA 0.452 4.574 4.120 0.003 0.000 0.280 484 V C -2.176 173.884 176.094 -0.056 0.000 1.021 484 V CA -1.065 61.215 62.300 -0.034 0.000 0.847 484 V CB 1.244 33.072 31.823 0.007 0.000 0.990 484 V HN 0.823 nan 8.190 nan 0.000 0.444 485 P HA 0.078 nan 4.420 nan 0.000 0.269 485 P C -0.303 176.992 177.300 -0.009 0.000 1.215 485 P CA -0.211 62.877 63.100 -0.020 0.000 0.780 485 P CB 0.429 32.129 31.700 -0.001 0.000 0.898 486 N N 1.900 120.598 118.700 -0.004 0.000 3.124 486 N HA 0.323 5.064 4.740 0.003 0.000 0.284 486 N C 0.406 175.921 175.510 0.007 0.000 1.209 486 N CA 0.660 53.712 53.050 0.003 0.000 1.149 486 N CB -1.203 37.288 38.487 0.007 0.000 1.434 486 N HN 0.670 nan 8.380 nan 0.000 0.529 487 G N 1.038 109.841 108.800 0.006 0.000 2.796 487 G HA2 -0.189 3.773 3.960 0.003 0.000 0.226 487 G HA3 -0.189 3.773 3.960 0.003 0.000 0.226 487 G C 0.813 175.718 174.900 0.007 0.000 1.381 487 G CA -0.189 44.915 45.100 0.007 0.000 0.867 487 G HN 0.726 nan 8.290 nan 0.000 0.552 488 A N -0.581 122.243 122.820 0.006 0.000 2.070 488 A HA 0.205 4.526 4.320 0.003 0.000 0.220 488 A C 2.727 180.316 177.584 0.010 0.000 1.159 488 A CA 3.065 55.105 52.037 0.005 0.000 0.656 488 A CB -0.640 18.362 19.000 0.002 0.000 0.800 488 A HN 2.331 nan 8.150 nan 0.000 0.453 489 S N -1.839 113.868 115.700 0.011 0.000 2.446 489 S HA 0.127 4.598 4.470 0.003 0.000 0.225 489 S C 0.837 175.449 174.600 0.020 0.000 1.016 489 S CA 0.806 59.015 58.200 0.015 0.000 0.943 489 S CB -0.187 63.021 63.200 0.013 0.000 0.786 489 S HN 0.445 nan 8.310 nan 0.000 0.508 490 S N 0.171 115.883 115.700 0.020 0.000 2.774 490 S HA 0.712 5.184 4.470 0.003 0.000 0.297 490 S C -0.190 174.425 174.600 0.024 0.000 1.143 490 S CA -0.232 57.984 58.200 0.026 0.000 1.090 490 S CB 0.649 63.864 63.200 0.025 0.000 1.019 490 S HN 0.719 nan 8.310 nan 0.000 0.482 491 G N 3.960 112.780 108.800 0.034 0.000 3.166 491 G HA2 0.569 4.531 3.960 0.003 0.000 0.267 491 G HA3 0.569 4.531 3.960 0.003 0.000 0.267 491 G C -2.357 172.579 174.900 0.059 0.000 1.256 491 G CA -1.105 44.015 45.100 0.034 0.000 0.859 491 G HN 0.396 nan 8.290 nan 0.000 0.590 492 P HA -0.126 nan 4.420 nan 0.000 0.216 492 P C 1.621 178.969 177.300 0.080 0.000 1.150 492 P CA 1.358 64.523 63.100 0.108 0.000 0.843 492 P CB 0.191 31.960 31.700 0.116 0.000 0.787 493 Q N -0.570 119.276 119.800 0.076 0.000 2.226 493 Q HA -0.222 4.120 4.340 0.003 0.000 0.204 493 Q C 1.598 177.639 176.000 0.069 0.000 0.975 493 Q CA 1.296 57.143 55.803 0.073 0.000 0.866 493 Q CB -0.193 28.589 28.738 0.073 0.000 0.915 493 Q HN 0.189 nan 8.270 nan 0.000 0.440 494 Q N -0.186 119.656 119.800 0.069 0.000 2.432 494 Q HA 0.177 4.519 4.340 0.003 0.000 0.205 494 Q C -0.131 175.920 176.000 0.086 0.000 0.945 494 Q CA 0.210 56.053 55.803 0.068 0.000 0.924 494 Q CB 0.353 29.126 28.738 0.058 0.000 1.016 494 Q HN 0.307 nan 8.270 nan 0.000 0.503 495 L N 2.452 123.737 121.223 0.104 0.000 2.417 495 L HA 0.256 4.597 4.340 0.003 0.000 0.268 495 L C -1.829 175.134 176.870 0.154 0.000 1.158 495 L CA -1.932 52.998 54.840 0.150 0.000 0.819 495 L CB 0.219 42.377 42.059 0.165 0.000 1.112 495 L HN 0.063 nan 8.230 nan 0.000 0.458 496 P HA 0.047 nan 4.420 nan 0.000 0.274 496 P C 0.123 177.554 177.300 0.219 0.000 1.237 496 P CA -0.306 62.884 63.100 0.149 0.000 0.793 496 P CB 1.379 33.139 31.700 0.100 0.000 0.977 497 I N 1.229 121.894 120.570 0.159 0.000 3.956 497 I HA 0.023 4.194 4.170 0.003 0.000 0.333 497 I C 1.059 177.273 176.117 0.163 0.000 1.302 497 I CA 0.198 61.608 61.300 0.184 0.000 1.122 497 I CB -0.861 37.217 38.000 0.129 0.000 1.013 497 I HN 0.248 nan 8.210 nan 0.000 0.405 498 N N -0.380 118.377 118.700 0.094 0.000 2.276 498 N HA 0.173 4.915 4.740 0.003 0.000 0.212 498 N C 0.673 176.140 175.510 -0.072 0.000 1.127 498 N CA 0.132 53.197 53.050 0.024 0.000 0.834 498 N CB -0.407 38.082 38.487 0.004 0.000 1.014 498 N HN 0.190 nan 8.380 nan 0.000 0.491 499 G N -0.341 108.358 108.800 -0.168 0.000 2.557 499 G HA2 0.534 4.496 3.960 0.003 0.000 0.292 499 G HA3 0.534 4.496 3.960 0.003 0.000 0.292 499 G C -1.069 173.578 174.900 -0.422 0.000 1.237 499 G CA -0.452 44.263 45.100 -0.642 0.000 0.978 499 G HN 0.055 nan 8.290 nan 0.000 0.498 500 V N 0.137 119.745 119.914 -0.511 0.000 2.531 500 V HA 0.354 4.476 4.120 0.003 0.000 0.301 500 V C -1.013 174.988 176.094 -0.155 0.000 1.034 500 V CA -0.680 61.513 62.300 -0.180 0.000 0.865 500 V CB 1.478 33.235 31.823 -0.110 0.000 0.995 500 V HN 0.512 nan 8.190 nan 0.000 0.424 501 F N 3.743 123.813 119.950 0.200 0.000 2.467 501 F HA 0.471 5.000 4.527 0.003 0.000 0.362 501 F C 0.344 176.182 175.800 0.063 0.000 1.090 501 F CA -0.102 58.003 58.000 0.175 0.000 1.202 501 F CB 1.211 40.347 39.000 0.226 0.000 1.113 501 F HN 0.157 nan 8.300 nan 0.000 0.541 502 V N 5.363 125.436 119.914 0.266 0.000 2.487 502 V HA 0.226 4.347 4.120 0.003 0.000 0.298 502 V C -0.466 175.689 176.094 0.102 0.000 1.028 502 V CA -1.167 61.208 62.300 0.125 0.000 0.860 502 V CB 1.564 33.419 31.823 0.053 0.000 0.991 502 V HN 0.509 nan 8.190 nan 0.000 0.427 503 F N 4.818 124.732 119.950 -0.060 0.000 2.538 503 F HA 0.322 4.851 4.527 0.003 0.000 0.371 503 F C 0.806 176.483 175.800 -0.206 0.000 1.087 503 F CA 0.466 58.392 58.000 -0.124 0.000 1.250 503 F CB 1.084 40.041 39.000 -0.072 0.000 1.110 503 F HN 0.288 nan 8.300 nan 0.000 0.570 504 V N 3.489 122.758 119.914 -1.076 0.000 2.599 504 V HA 0.171 4.293 4.120 0.003 0.000 0.237 504 V C 0.326 175.651 176.094 -1.281 0.000 1.081 504 V CA 1.161 62.876 62.300 -0.975 0.000 1.107 504 V CB 0.014 31.345 31.823 -0.820 0.000 0.808 504 V HN 0.890 nan 8.190 nan 0.000 0.486 505 S N -2.761 111.995 115.700 -1.573 0.000 2.595 505 S HA 0.431 4.902 4.470 0.003 0.000 0.270 505 S C -1.887 172.237 174.600 -0.794 0.000 1.145 505 S CA -0.995 56.581 58.200 -1.040 0.000 0.825 505 S CB 0.506 63.414 63.200 -0.486 0.000 1.107 505 S HN 0.222 nan 8.310 nan 0.000 0.461 506 W N 1.579 122.816 121.300 -0.105 0.000 2.287 506 W HA 0.572 5.233 4.660 0.003 0.000 0.313 506 W C 0.428 176.814 176.519 -0.222 0.000 1.267 506 W CA -0.283 57.004 57.345 -0.096 0.000 1.201 506 W CB 1.340 30.783 29.460 -0.028 0.000 1.196 506 W HN 0.731 nan 8.180 nan 0.000 0.536 507 V N 0.156 120.045 119.914 -0.042 0.000 3.158 507 V HA 0.646 4.768 4.120 0.003 0.000 0.311 507 V C 0.082 176.068 176.094 -0.180 0.000 1.181 507 V CA -1.308 60.872 62.300 -0.201 0.000 1.054 507 V CB 1.078 32.566 31.823 -0.558 0.000 1.085 507 V HN 0.471 nan 8.190 nan 0.000 0.446 508 S N 0.199 115.746 115.700 -0.256 0.000 2.579 508 S HA 0.227 4.699 4.470 0.003 0.000 0.275 508 S C 1.169 175.499 174.600 -0.450 0.000 1.345 508 S CA 0.519 58.434 58.200 -0.475 0.000 1.031 508 S CB 0.614 63.227 63.200 -0.980 0.000 0.892 508 S HN 0.972 nan 8.310 nan 0.000 0.529 509 R N 1.370 121.647 120.500 -0.372 0.000 2.117 509 R HA -0.138 4.204 4.340 0.003 0.000 0.243 509 R C 1.316 177.537 176.300 -0.131 0.000 1.143 509 R CA 2.244 58.280 56.100 -0.106 0.000 0.968 509 R CB -0.507 29.878 30.300 0.142 0.000 0.863 509 R HN 0.874 nan 8.270 nan 0.000 0.444 510 F N -2.266 117.563 119.950 -0.201 0.000 2.692 510 F HA 0.207 4.735 4.527 0.003 0.000 0.303 510 F C -0.014 175.448 175.800 -0.563 0.000 1.114 510 F CA -1.345 56.175 58.000 -0.800 0.000 1.361 510 F CB -1.016 37.609 39.000 -0.626 0.000 1.063 510 F HN -0.169 nan 8.300 nan 0.000 0.550 511 Y N 3.269 123.301 120.300 -0.447 0.000 2.805 511 Y HA 0.075 4.626 4.550 0.003 0.000 0.331 511 Y C 0.607 176.410 175.900 -0.163 0.000 1.241 511 Y CA -0.225 57.728 58.100 -0.245 0.000 1.546 511 Y CB 0.239 38.562 38.460 -0.228 0.000 1.248 511 Y HN 0.245 nan 8.280 nan 0.000 0.559 512 Q N 6.083 125.594 119.800 -0.481 0.000 2.314 512 Q HA 0.358 4.700 4.340 0.003 0.000 0.257 512 Q C -1.345 174.529 176.000 -0.210 0.000 0.975 512 Q CA -0.150 55.505 55.803 -0.247 0.000 0.933 512 Q CB 0.404 29.037 28.738 -0.176 0.000 1.195 512 Q HN 0.783 nan 8.270 nan 0.000 0.426 513 L N 3.498 124.740 121.223 0.032 0.000 2.395 513 L HA 0.318 4.660 4.340 0.003 0.000 0.269 513 L C 0.380 177.272 176.870 0.037 0.000 1.133 513 L CA -0.487 54.414 54.840 0.101 0.000 0.812 513 L CB 0.677 42.805 42.059 0.115 0.000 1.125 513 L HN 0.506 nan 8.230 nan 0.000 0.452 514 K N 2.729 123.157 120.400 0.047 0.000 2.350 514 K HA 0.231 4.553 4.320 0.003 0.000 0.279 514 K C -2.272 174.331 176.600 0.006 0.000 1.027 514 K CA -1.644 54.656 56.287 0.021 0.000 0.969 514 K CB 0.106 32.622 32.500 0.028 0.000 0.954 514 K HN 0.257 nan 8.250 nan 0.000 0.474 515 P HA -0.038 nan 4.420 nan 0.000 0.265 515 P C -0.511 176.777 177.300 -0.021 0.000 1.187 515 P CA 0.174 63.266 63.100 -0.014 0.000 0.766 515 P CB 0.569 32.268 31.700 -0.002 0.000 0.820 516 V N 0.000 119.884 119.914 -0.050 0.000 2.409 516 V HA 0.000 4.122 4.120 0.003 0.000 0.244 516 V CA 0.000 62.284 62.300 -0.027 0.000 1.235 516 V CB 0.000 31.832 31.823 0.015 0.000 1.184 516 V HN 0.000 nan 8.190 nan 0.000 0.556