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 2zl7_1_B 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 0.000 175.525 175.800 -0.458 0.000 0.967 231 F CA 0.000 57.703 58.000 -0.494 0.000 1.383 231 F CB 0.000 38.401 39.000 -0.998 0.000 1.145 232 T N 3.686 117.631 114.554 -1.015 0.000 2.903 232 T HA 0.818 5.169 4.350 0.002 0.000 0.299 232 T C -1.404 172.851 174.700 -0.742 0.000 1.093 232 T CA -0.847 60.896 62.100 -0.595 0.000 1.002 232 T CB 1.911 70.653 68.868 -0.209 0.000 1.127 232 T HN 0.707 nan 8.240 nan 0.000 0.488 233 L N 1.369 122.261 121.223 -0.551 0.000 2.313 233 L HA 0.606 4.947 4.340 0.002 0.000 0.268 233 L C -2.353 173.964 176.870 -0.922 0.000 1.010 233 L CA -2.952 51.415 54.840 -0.789 0.000 0.814 233 L CB 1.737 43.478 42.059 -0.531 0.000 1.304 233 L HN 0.455 nan 8.230 nan 0.000 0.441 234 P HA -0.038 nan 4.420 nan 0.000 0.262 234 P C -0.771 176.335 177.300 -0.325 0.000 1.182 234 P CA 0.050 62.717 63.100 -0.720 0.000 0.761 234 P CB 0.259 31.648 31.700 -0.518 0.000 0.795 235 N N 3.989 122.574 118.700 -0.190 0.000 3.245 235 N HA 0.166 4.908 4.740 0.002 0.000 0.296 235 N C -1.241 174.237 175.510 -0.053 0.000 1.254 235 N CA 0.195 53.188 53.050 -0.094 0.000 1.190 235 N CB -0.902 37.545 38.487 -0.067 0.000 1.460 235 N HN 0.299 nan 8.380 nan 0.000 0.538 236 L N 1.660 122.865 121.223 -0.029 0.000 2.455 236 L HA 0.558 4.899 4.340 0.002 0.000 0.264 236 L C -2.328 174.563 176.870 0.035 0.000 0.968 236 L CA -2.016 52.827 54.840 0.005 0.000 0.827 236 L CB 2.846 44.918 42.059 0.022 0.000 1.317 236 L HN 0.148 nan 8.230 nan 0.000 0.407 237 P HA 0.143 nan 4.420 nan 0.000 0.271 237 P C 0.765 178.104 177.300 0.065 0.000 1.218 237 P CA -0.309 62.803 63.100 0.020 0.000 0.780 237 P CB 1.190 32.888 31.700 -0.004 0.000 0.901 238 L N 1.891 123.176 121.223 0.103 0.000 2.079 238 L HA -0.216 4.126 4.340 0.002 0.000 0.210 238 L C 2.464 179.384 176.870 0.083 0.000 1.081 238 L CA 2.295 57.204 54.840 0.115 0.000 0.752 238 L CB -1.010 41.169 42.059 0.201 0.000 0.896 238 L HN 0.455 nan 8.230 nan 0.000 0.433 239 S N -1.986 113.762 115.700 0.080 0.000 2.500 239 S HA -0.102 4.370 4.470 0.002 0.000 0.239 239 S C 1.753 176.379 174.600 0.043 0.000 0.989 239 S CA 1.102 59.339 58.200 0.063 0.000 0.951 239 S CB -0.210 63.023 63.200 0.054 0.000 0.759 239 S HN 0.303 nan 8.310 nan 0.000 0.523 240 S N 0.850 116.572 115.700 0.038 0.000 2.575 240 S HA 0.413 4.885 4.470 0.002 0.000 0.215 240 S C 0.469 175.085 174.600 0.027 0.000 0.966 240 S CA -0.226 57.991 58.200 0.029 0.000 0.911 240 S CB -0.183 63.032 63.200 0.025 0.000 0.780 240 S HN 0.426 nan 8.310 nan 0.000 0.514 241 L N -0.019 121.219 121.223 0.025 0.000 2.335 241 L HA 0.582 4.924 4.340 0.002 0.000 0.268 241 L C 0.313 177.182 176.870 -0.001 0.000 1.016 241 L CA -0.659 54.187 54.840 0.010 0.000 0.805 241 L CB 1.282 43.333 42.059 -0.013 0.000 1.311 241 L HN -0.036 nan 8.230 nan 0.000 0.456 242 S N -0.098 115.593 115.700 -0.014 0.000 2.578 242 S HA 0.291 4.763 4.470 0.002 0.000 0.301 242 S C -0.354 174.229 174.600 -0.028 0.000 1.091 242 S CA -0.726 57.467 58.200 -0.011 0.000 1.032 242 S CB 1.229 64.427 63.200 -0.004 0.000 1.064 242 S HN 0.599 nan 8.310 nan 0.000 0.508 243 N N 1.076 119.769 118.700 -0.012 0.000 2.374 243 N HA -0.026 4.716 4.740 0.002 0.000 0.241 243 N C 0.874 176.369 175.510 -0.025 0.000 1.262 243 N CA 0.603 53.645 53.050 -0.013 0.000 0.880 243 N CB 0.824 39.296 38.487 -0.025 0.000 1.105 243 N HN 0.709 nan 8.380 nan 0.000 0.438 244 S N 1.953 117.642 115.700 -0.019 0.000 2.540 244 S HA 0.222 4.693 4.470 0.002 0.000 0.218 244 S C 1.104 175.685 174.600 -0.032 0.000 0.977 244 S CA -0.219 57.975 58.200 -0.009 0.000 0.918 244 S CB 0.378 63.592 63.200 0.024 0.000 0.806 244 S HN 0.579 nan 8.310 nan 0.000 0.496 245 R N 0.772 121.221 120.500 -0.085 0.000 2.335 245 R HA 0.591 4.932 4.340 0.002 0.000 0.210 245 R C 0.267 176.468 176.300 -0.164 0.000 0.892 245 R CA 0.575 56.588 56.100 -0.144 0.000 1.048 245 R CB 0.849 30.998 30.300 -0.251 0.000 1.067 245 R HN 0.435 nan 8.270 nan 0.000 0.524 246 A N 1.139 123.884 122.820 -0.125 0.000 2.608 246 A HA 0.399 4.720 4.320 0.002 0.000 0.292 246 A C -2.729 174.813 177.584 -0.070 0.000 1.066 246 A CA -1.323 50.641 52.037 -0.122 0.000 0.676 246 A CB 1.340 20.255 19.000 -0.142 0.000 1.277 246 A HN -0.144 nan 8.150 nan 0.000 0.413 247 P HA 0.384 nan 4.420 nan 0.000 0.230 247 P C -1.087 176.203 177.300 -0.015 0.000 1.791 247 P CA 0.403 63.488 63.100 -0.025 0.000 1.020 247 P CB -0.545 31.144 31.700 -0.018 0.000 1.977 248 L N 2.772 123.985 121.223 -0.016 0.000 2.408 248 L HA 0.512 4.853 4.340 0.002 0.000 0.268 248 L C -2.466 174.407 176.870 0.004 0.000 0.986 248 L CA -3.075 51.762 54.840 -0.005 0.000 0.820 248 L CB 2.592 44.645 42.059 -0.010 0.000 1.303 248 L HN -0.125 nan 8.230 nan 0.000 0.411 249 P HA 0.083 nan 4.420 nan 0.000 0.267 249 P C -0.486 176.833 177.300 0.031 0.000 1.200 249 P CA 0.099 63.211 63.100 0.020 0.000 0.772 249 P CB 0.489 32.202 31.700 0.022 0.000 0.855 250 I N 1.902 122.497 120.570 0.042 0.000 2.471 250 I HA -0.037 4.135 4.170 0.002 0.000 0.286 250 I C 1.360 177.523 176.117 0.077 0.000 1.079 250 I CA 0.674 62.019 61.300 0.075 0.000 1.398 250 I CB 0.608 38.667 38.000 0.099 0.000 1.403 250 I HN 0.424 nan 8.210 nan 0.000 0.530 251 S N 2.747 118.495 115.700 0.080 0.000 2.506 251 S HA 0.206 4.677 4.470 0.002 0.000 0.219 251 S C 0.451 175.101 174.600 0.083 0.000 1.031 251 S CA 0.065 58.306 58.200 0.069 0.000 0.911 251 S CB 0.250 63.482 63.200 0.052 0.000 0.812 251 S HN 0.729 nan 8.310 nan 0.000 0.497 252 S N -0.052 115.710 115.700 0.103 0.000 2.615 252 S HA 0.642 5.113 4.470 0.002 0.000 0.268 252 S C -1.165 173.500 174.600 0.109 0.000 1.146 252 S CA -1.075 57.186 58.200 0.101 0.000 0.818 252 S CB 0.699 63.949 63.200 0.083 0.000 1.111 252 S HN 0.203 nan 8.310 nan 0.000 0.465 253 M N 0.791 120.432 119.600 0.068 0.000 2.444 253 M HA 0.751 5.232 4.480 0.002 0.000 0.319 253 M C 0.515 176.849 176.300 0.057 0.000 1.183 253 M CA -0.144 55.152 55.300 -0.006 0.000 1.032 253 M CB 1.837 34.385 32.600 -0.085 0.000 1.569 253 M HN 1.111 nan 8.290 nan 0.000 0.468 254 G N 0.917 109.772 108.800 0.092 0.000 2.649 254 G HA2 0.721 4.683 3.960 0.002 0.000 0.290 254 G HA3 0.721 4.683 3.960 0.002 0.000 0.290 254 G C -1.686 173.385 174.900 0.285 0.000 1.426 254 G CA -0.844 44.365 45.100 0.181 0.000 0.794 254 G HN 0.854 nan 8.290 nan 0.000 0.483 255 I N -1.536 119.187 120.570 0.254 0.000 2.910 255 I HA 0.815 4.987 4.170 0.002 0.000 0.310 255 I C 0.442 176.618 176.117 0.098 0.000 1.043 255 I CA -0.998 60.461 61.300 0.264 0.000 1.053 255 I CB 2.246 40.309 38.000 0.105 0.000 1.242 255 I HN 0.587 nan 8.210 nan 0.000 0.452 256 S N 2.005 117.610 115.700 -0.158 0.000 2.603 256 S HA 0.537 5.009 4.470 0.002 0.000 0.268 256 S C -2.339 171.923 174.600 -0.563 0.000 1.317 256 S CA -0.931 56.712 58.200 -0.929 0.000 1.012 256 S CB 0.140 62.696 63.200 -1.073 0.000 0.926 256 S HN 0.601 nan 8.310 nan 0.000 0.539 257 P HA 0.154 nan 4.420 nan 0.000 0.271 257 P C 0.056 177.174 177.300 -0.303 0.000 1.233 257 P CA -0.183 62.699 63.100 -0.364 0.000 0.789 257 P CB 0.270 31.770 31.700 -0.332 0.000 0.951 258 D N -0.281 120.012 120.400 -0.179 0.000 2.349 258 D HA -0.103 4.539 4.640 0.002 0.000 0.224 258 D C 0.415 176.639 176.300 -0.126 0.000 1.029 258 D CA 0.393 54.312 54.000 -0.135 0.000 0.879 258 D CB -1.040 39.710 40.800 -0.084 0.000 0.906 258 D HN 0.273 nan 8.370 nan 0.000 0.528 259 N N 0.100 118.710 118.700 -0.150 0.000 2.251 259 N HA 0.066 4.808 4.740 0.002 0.000 0.217 259 N C -0.748 174.661 175.510 -0.168 0.000 1.124 259 N CA -0.448 52.527 53.050 -0.125 0.000 0.843 259 N CB 0.543 38.978 38.487 -0.087 0.000 1.024 259 N HN 0.016 nan 8.380 nan 0.000 0.501 260 V N 1.197 120.959 119.914 -0.255 0.000 2.482 260 V HA 0.249 4.370 4.120 0.002 0.000 0.295 260 V C -0.138 175.801 176.094 -0.258 0.000 1.026 260 V CA -0.493 61.628 62.300 -0.298 0.000 0.856 260 V CB 1.714 33.209 31.823 -0.548 0.000 1.001 260 V HN -0.020 nan 8.190 nan 0.000 0.424 261 Q N 2.000 121.690 119.800 -0.184 0.000 2.388 261 Q HA 0.188 4.529 4.340 0.002 0.000 0.204 261 Q C 1.107 176.970 176.000 -0.228 0.000 0.946 261 Q CA 0.748 56.460 55.803 -0.151 0.000 0.880 261 Q CB 0.225 28.927 28.738 -0.060 0.000 0.997 261 Q HN 0.841 nan 8.270 nan 0.000 0.552 262 S N 0.019 115.507 115.700 -0.354 0.000 2.651 262 S HA 0.739 5.210 4.470 0.002 0.000 0.291 262 S C -0.131 174.251 174.600 -0.363 0.000 1.141 262 S CA -0.617 57.242 58.200 -0.569 0.000 1.027 262 S CB 1.666 64.158 63.200 -1.180 0.000 1.043 262 S HN 0.220 nan 8.310 nan 0.000 0.530 263 V N -0.994 118.686 119.914 -0.389 0.000 3.102 263 V HA 0.679 4.800 4.120 0.002 0.000 0.312 263 V C -0.547 175.313 176.094 -0.390 0.000 1.135 263 V CA -0.823 61.220 62.300 -0.428 0.000 1.022 263 V CB 1.579 32.920 31.823 -0.805 0.000 1.056 263 V HN 1.052 nan 8.190 nan 0.000 0.436 264 Q N 0.888 120.520 119.800 -0.280 0.000 2.139 264 Q HA 0.424 4.765 4.340 0.002 0.000 0.301 264 Q C -1.181 174.899 176.000 0.134 0.000 0.874 264 Q CA -0.498 55.269 55.803 -0.061 0.000 1.116 264 Q CB 0.356 29.105 28.738 0.018 0.000 1.278 264 Q HN 0.736 nan 8.270 nan 0.000 0.426 265 F N 0.973 120.999 119.950 0.127 0.000 2.602 265 F HA -0.021 4.508 4.527 0.002 0.000 0.367 265 F C 1.564 177.445 175.800 0.136 0.000 1.126 265 F CA 0.293 58.375 58.000 0.136 0.000 1.321 265 F CB 0.539 39.619 39.000 0.134 0.000 1.094 265 F HN 0.268 nan 8.300 nan 0.000 0.594 266 Q N 0.665 120.673 119.800 0.346 0.000 2.373 266 Q HA 0.099 4.440 4.340 0.002 0.000 0.210 266 Q C 0.092 176.205 176.000 0.188 0.000 0.913 266 Q CA 0.457 56.396 55.803 0.227 0.000 0.911 266 Q CB 0.059 28.915 28.738 0.196 0.000 1.040 266 Q HN 0.541 nan 8.270 nan 0.000 0.521 267 N N -0.069 118.741 118.700 0.184 0.000 2.489 267 N HA 0.348 5.090 4.740 0.002 0.000 0.284 267 N C 0.491 176.090 175.510 0.149 0.000 1.158 267 N CA 0.664 53.789 53.050 0.126 0.000 0.965 267 N CB 1.287 39.812 38.487 0.062 0.000 1.195 267 N HN 0.220 nan 8.380 nan 0.000 0.506 268 G N 0.633 109.504 108.800 0.119 0.000 2.198 268 G HA2 -0.240 3.721 3.960 0.002 0.000 0.257 268 G HA3 -0.240 3.721 3.960 0.002 0.000 0.257 268 G C -0.458 174.554 174.900 0.186 0.000 1.042 268 G CA -0.128 45.056 45.100 0.141 0.000 0.791 268 G HN 0.411 nan 8.290 nan 0.000 0.502 269 R N -0.488 120.111 120.500 0.165 0.000 2.337 269 R HA 0.640 4.982 4.340 0.002 0.000 0.319 269 R C -0.627 175.756 176.300 0.139 0.000 0.954 269 R CA -0.341 55.861 56.100 0.170 0.000 0.840 269 R CB 0.952 31.351 30.300 0.166 0.000 1.164 269 R HN 0.524 nan 8.270 nan 0.000 0.472 270 C N 2.394 121.781 119.300 0.146 0.000 2.811 270 C HA 0.484 4.946 4.460 0.002 0.000 0.352 270 C C 0.503 175.575 174.990 0.136 0.000 1.098 270 C CA -0.305 58.788 59.018 0.126 0.000 1.295 270 C CB 1.462 29.273 27.740 0.119 0.000 1.758 270 C HN 0.991 nan 8.230 nan 0.000 0.488 271 T N 3.091 117.714 114.554 0.116 0.000 2.828 271 T HA 0.320 4.671 4.350 0.002 0.000 0.290 271 T C 1.351 176.126 174.700 0.126 0.000 1.019 271 T CA -0.568 61.597 62.100 0.109 0.000 1.031 271 T CB 0.603 69.520 68.868 0.082 0.000 1.001 271 T HN 0.674 nan 8.240 nan 0.000 0.531 272 L N 0.724 122.020 121.223 0.123 0.000 2.191 272 L HA -0.011 4.330 4.340 0.002 0.000 0.212 272 L C 2.130 179.145 176.870 0.241 0.000 1.103 272 L CA 1.454 56.418 54.840 0.207 0.000 0.769 272 L CB -0.660 41.477 42.059 0.130 0.000 0.908 272 L HN 0.821 nan 8.230 nan 0.000 0.438 273 D N -0.562 119.912 120.400 0.125 0.000 2.328 273 D HA 0.053 4.695 4.640 0.002 0.000 0.226 273 D C 1.315 177.661 176.300 0.077 0.000 1.066 273 D CA 0.664 54.723 54.000 0.098 0.000 0.861 273 D CB 0.259 41.077 40.800 0.030 0.000 0.912 273 D HN 0.222 nan 8.370 nan 0.000 0.521 274 G N 0.591 109.443 108.800 0.086 0.000 2.134 274 G HA2 -0.289 3.673 3.960 0.002 0.000 0.209 274 G HA3 -0.289 3.673 3.960 0.002 0.000 0.209 274 G C 0.082 175.012 174.900 0.050 0.000 0.993 274 G CA -0.184 44.953 45.100 0.060 0.000 0.669 274 G HN 0.544 nan 8.290 nan 0.000 0.519 275 R N 0.686 121.220 120.500 0.057 0.000 2.210 275 R HA 0.535 4.877 4.340 0.002 0.000 0.338 275 R C 0.656 176.994 176.300 0.064 0.000 1.062 275 R CA -0.624 55.508 56.100 0.053 0.000 0.902 275 R CB 0.045 30.376 30.300 0.051 0.000 1.050 275 R HN 0.277 nan 8.270 nan 0.000 0.461 276 L N 4.755 126.012 121.223 0.056 0.000 2.416 276 L HA 0.242 4.584 4.340 0.002 0.000 0.272 276 L C -0.171 176.741 176.870 0.069 0.000 1.161 276 L CA -0.328 54.550 54.840 0.062 0.000 0.845 276 L CB 1.166 43.253 42.059 0.047 0.000 1.119 276 L HN 0.349 nan 8.230 nan 0.000 0.464 277 V N 1.927 121.891 119.914 0.083 0.000 2.914 277 V HA 0.803 4.925 4.120 0.002 0.000 0.314 277 V C 0.678 176.827 176.094 0.091 0.000 1.084 277 V CA 0.256 62.609 62.300 0.088 0.000 0.963 277 V CB 1.463 33.348 31.823 0.103 0.000 1.025 277 V HN 1.062 nan 8.190 nan 0.000 0.432 278 G N 3.348 112.198 108.800 0.084 0.000 2.550 278 G HA2 -0.291 3.671 3.960 0.002 0.000 0.277 278 G HA3 -0.291 3.671 3.960 0.002 0.000 0.277 278 G C 0.745 175.686 174.900 0.067 0.000 1.190 278 G CA 0.686 45.831 45.100 0.075 0.000 0.971 278 G HN 1.566 nan 8.290 nan 0.000 0.559 279 T N -1.718 112.877 114.554 0.069 0.000 3.163 279 T HA 0.437 4.789 4.350 0.002 0.000 0.252 279 T C 0.952 175.700 174.700 0.080 0.000 1.056 279 T CA 1.178 63.321 62.100 0.071 0.000 0.947 279 T CB -0.102 68.815 68.868 0.082 0.000 1.016 279 T HN 0.809 nan 8.240 nan 0.000 0.554 280 T N 5.775 120.376 114.554 0.080 0.000 2.867 280 T HA 0.273 4.624 4.350 0.002 0.000 0.297 280 T C -2.202 172.524 174.700 0.042 0.000 0.989 280 T CA -0.584 61.558 62.100 0.069 0.000 1.159 280 T CB 0.727 69.642 68.868 0.080 0.000 0.928 280 T HN 0.349 nan 8.240 nan 0.000 0.538 281 P HA 0.348 nan 4.420 nan 0.000 0.285 281 P C 0.849 178.110 177.300 -0.065 0.000 1.280 281 P CA -0.653 62.414 63.100 -0.054 0.000 0.862 281 P CB 1.237 32.886 31.700 -0.085 0.000 1.153 282 V N -0.157 119.686 119.914 -0.119 0.000 2.343 282 V HA -0.117 4.005 4.120 0.002 0.000 0.247 282 V C 1.530 177.584 176.094 -0.068 0.000 1.051 282 V CA 2.050 64.302 62.300 -0.080 0.000 1.036 282 V CB -0.583 31.185 31.823 -0.092 0.000 0.654 282 V HN 0.682 nan 8.190 nan 0.000 0.451 283 S N -1.274 114.351 115.700 -0.125 0.000 2.509 283 S HA 0.369 4.841 4.470 0.002 0.000 0.297 283 S C 0.370 174.989 174.600 0.030 0.000 1.118 283 S CA -0.699 57.480 58.200 -0.036 0.000 1.074 283 S CB 1.640 64.833 63.200 -0.011 0.000 1.038 283 S HN 0.191 nan 8.310 nan 0.000 0.498 284 L N 4.999 126.251 121.223 0.047 0.000 2.265 284 L HA -0.030 4.312 4.340 0.002 0.000 0.215 284 L C 2.424 179.347 176.870 0.088 0.000 1.117 284 L CA 2.232 57.104 54.840 0.053 0.000 0.782 284 L CB -0.684 41.395 42.059 0.033 0.000 0.914 284 L HN 0.887 nan 8.230 nan 0.000 0.441 285 S N -2.506 113.277 115.700 0.138 0.000 2.500 285 S HA -0.179 4.293 4.470 0.002 0.000 0.239 285 S C 1.447 176.152 174.600 0.174 0.000 0.989 285 S CA 1.155 59.446 58.200 0.152 0.000 0.951 285 S CB -0.687 62.612 63.200 0.164 0.000 0.759 285 S HN 0.614 nan 8.310 nan 0.000 0.523 286 H N -0.232 118.846 119.070 0.013 0.000 2.705 286 H HA 0.473 5.030 4.556 0.002 0.000 0.269 286 H C -0.059 175.264 175.328 -0.009 0.000 0.998 286 H CA -0.386 55.669 56.048 0.012 0.000 1.193 286 H CB 0.299 30.075 29.762 0.023 0.000 1.485 286 H HN 0.219 nan 8.280 nan 0.000 0.521 287 V N 1.288 121.258 119.914 0.093 0.000 2.488 287 V HA 0.354 4.475 4.120 0.002 0.000 0.277 287 V C 0.788 176.846 176.094 -0.060 0.000 1.046 287 V CA 0.142 62.451 62.300 0.015 0.000 0.986 287 V CB 0.404 32.227 31.823 0.000 0.000 0.989 287 V HN 0.604 nan 8.190 nan 0.000 0.475 288 A N 4.209 126.958 122.820 -0.120 0.000 2.846 288 A HA -0.192 4.130 4.320 0.002 0.000 0.287 288 A C 0.257 177.693 177.584 -0.246 0.000 1.469 288 A CA 1.192 53.075 52.037 -0.257 0.000 0.757 288 A CB -1.804 17.022 19.000 -0.290 0.000 1.033 288 A HN 0.767 nan 8.150 nan 0.000 0.516 289 K N -0.720 119.579 120.400 -0.168 0.000 2.340 289 K HA 0.867 5.189 4.320 0.002 0.000 0.244 289 K C 0.046 176.587 176.600 -0.099 0.000 0.973 289 K CA -0.291 55.923 56.287 -0.122 0.000 0.828 289 K CB 2.106 34.568 32.500 -0.062 0.000 1.226 289 K HN 0.869 nan 8.250 nan 0.000 0.437 290 I N -1.719 118.822 120.570 -0.049 0.000 2.934 290 I HA 0.720 4.892 4.170 0.002 0.000 0.306 290 I C -1.266 174.885 176.117 0.057 0.000 1.110 290 I CA -1.061 60.270 61.300 0.050 0.000 1.019 290 I CB 2.413 40.466 38.000 0.088 0.000 1.227 290 I HN 0.481 nan 8.210 nan 0.000 0.434 291 R N 2.454 123.005 120.500 0.085 0.000 2.548 291 R HA 0.852 5.194 4.340 0.002 0.000 0.280 291 R C -1.045 175.303 176.300 0.079 0.000 1.061 291 R CA -0.064 56.079 56.100 0.073 0.000 0.915 291 R CB 2.095 32.433 30.300 0.064 0.000 1.210 291 R HN 1.231 nan 8.270 nan 0.000 0.442 292 G N 0.486 109.336 108.800 0.085 0.000 2.451 292 G HA2 0.331 4.293 3.960 0.002 0.000 0.292 292 G HA3 0.331 4.293 3.960 0.002 0.000 0.292 292 G C -1.592 173.364 174.900 0.094 0.000 1.427 292 G CA -0.639 44.506 45.100 0.075 0.000 0.792 292 G HN 0.425 nan 8.290 nan 0.000 0.498 293 T N 0.809 115.405 114.554 0.071 0.000 2.772 293 T HA 0.583 4.934 4.350 0.002 0.000 0.288 293 T C 0.286 175.026 174.700 0.067 0.000 0.994 293 T CA -0.163 61.980 62.100 0.072 0.000 0.951 293 T CB 1.322 70.215 68.868 0.041 0.000 0.933 293 T HN 0.691 nan 8.240 nan 0.000 0.447 294 S N 2.492 118.257 115.700 0.108 0.000 2.565 294 S HA 0.194 4.666 4.470 0.002 0.000 0.274 294 S C 1.074 175.703 174.600 0.048 0.000 1.309 294 S CA -0.750 57.483 58.200 0.055 0.000 1.043 294 S CB 0.195 63.429 63.200 0.057 0.000 0.939 294 S HN 0.778 nan 8.310 nan 0.000 0.504 295 N N 2.744 121.459 118.700 0.025 0.000 2.214 295 N HA 0.244 4.985 4.740 0.002 0.000 0.214 295 N C 1.002 176.522 175.510 0.017 0.000 1.132 295 N CA 0.440 53.502 53.050 0.021 0.000 0.856 295 N CB 0.135 38.633 38.487 0.017 0.000 1.020 295 N HN 0.903 nan 8.380 nan 0.000 0.509 296 G N -1.114 107.694 108.800 0.012 0.000 2.241 296 G HA2 -0.322 3.639 3.960 0.002 0.000 0.244 296 G HA3 -0.322 3.639 3.960 0.002 0.000 0.244 296 G C 0.889 175.792 174.900 0.005 0.000 0.998 296 G CA 0.765 45.869 45.100 0.007 0.000 0.621 296 G HN 0.426 nan 8.290 nan 0.000 0.519 297 T N -0.821 113.738 114.554 0.009 0.000 3.098 297 T HA 0.473 4.825 4.350 0.002 0.000 0.246 297 T C 0.835 175.546 174.700 0.019 0.000 0.983 297 T CA 1.300 63.409 62.100 0.015 0.000 1.094 297 T CB 0.622 69.500 68.868 0.016 0.000 1.035 297 T HN 1.404 nan 8.240 nan 0.000 0.456 298 V N -0.374 119.548 119.914 0.014 0.000 3.001 298 V HA 0.701 4.823 4.120 0.002 0.000 0.314 298 V C -1.186 174.908 176.094 0.000 0.000 1.099 298 V CA -1.470 60.840 62.300 0.016 0.000 0.989 298 V CB 2.030 33.865 31.823 0.019 0.000 1.040 298 V HN 0.220 nan 8.190 nan 0.000 0.434 299 I N 2.421 122.990 120.570 -0.002 0.000 2.330 299 I HA 0.403 4.575 4.170 0.002 0.000 0.289 299 I C -0.255 175.871 176.117 0.016 0.000 1.001 299 I CA -0.183 61.111 61.300 -0.010 0.000 1.193 299 I CB 1.125 39.089 38.000 -0.060 0.000 1.345 299 I HN 0.726 nan 8.210 nan 0.000 0.461 300 N N 7.100 125.813 118.700 0.021 0.000 2.408 300 N HA 0.393 5.135 4.740 0.002 0.000 0.257 300 N C -0.826 174.703 175.510 0.032 0.000 1.064 300 N CA -0.447 52.617 53.050 0.024 0.000 0.952 300 N CB 0.897 39.399 38.487 0.024 0.000 1.093 300 N HN 0.411 nan 8.380 nan 0.000 0.490 301 L N 1.652 122.892 121.223 0.028 0.000 2.395 301 L HA 0.418 4.760 4.340 0.002 0.000 0.269 301 L C 1.030 177.922 176.870 0.037 0.000 1.133 301 L CA -0.306 54.550 54.840 0.026 0.000 0.812 301 L CB 0.776 42.814 42.059 -0.035 0.000 1.125 301 L HN 0.586 nan 8.230 nan 0.000 0.452 302 T N -2.268 112.307 114.554 0.036 0.000 2.858 302 T HA 0.444 4.795 4.350 0.002 0.000 0.285 302 T C -0.244 174.474 174.700 0.031 0.000 1.052 302 T CA -1.113 61.013 62.100 0.044 0.000 1.009 302 T CB 1.639 70.532 68.868 0.042 0.000 1.241 302 T HN 0.346 nan 8.240 nan 0.000 0.542 303 E N 0.206 120.435 120.200 0.050 0.000 2.410 303 E HA 0.106 4.457 4.350 0.002 0.000 0.255 303 E C 1.133 177.760 176.600 0.045 0.000 1.194 303 E CA -0.394 56.036 56.400 0.050 0.000 0.955 303 E CB 0.576 30.322 29.700 0.076 0.000 0.988 303 E HN 0.588 nan 8.360 nan 0.000 0.461 304 L N 1.905 123.149 121.223 0.035 0.000 2.127 304 L HA -0.200 4.141 4.340 0.002 0.000 0.211 304 L C 1.422 178.302 176.870 0.016 0.000 1.089 304 L CA 2.146 56.982 54.840 -0.007 0.000 0.757 304 L CB -0.534 41.437 42.059 -0.146 0.000 0.899 304 L HN 0.514 nan 8.230 nan 0.000 0.434 305 D N -1.799 118.617 120.400 0.027 0.000 2.328 305 D HA 0.143 4.785 4.640 0.002 0.000 0.226 305 D C 1.595 177.921 176.300 0.042 0.000 1.066 305 D CA 0.712 54.732 54.000 0.033 0.000 0.861 305 D CB -0.154 40.670 40.800 0.040 0.000 0.912 305 D HN 0.387 nan 8.370 nan 0.000 0.521 306 G N 0.076 108.908 108.800 0.053 0.000 2.213 306 G HA2 -0.265 3.696 3.960 0.002 0.000 0.236 306 G HA3 -0.265 3.696 3.960 0.002 0.000 0.236 306 G C 0.527 175.451 174.900 0.040 0.000 0.991 306 G CA 0.327 45.457 45.100 0.051 0.000 0.629 306 G HN 0.779 nan 8.290 nan 0.000 0.517 307 T N 0.313 114.891 114.554 0.040 0.000 2.899 307 T HA 0.570 4.921 4.350 0.002 0.000 0.295 307 T C -2.147 172.561 174.700 0.013 0.000 1.033 307 T CA -1.137 60.984 62.100 0.034 0.000 1.084 307 T CB 1.789 70.684 68.868 0.045 0.000 0.979 307 T HN 0.104 nan 8.240 nan 0.000 0.532 308 P HA 0.238 nan 4.420 nan 0.000 0.267 308 P C -1.094 176.052 177.300 -0.257 0.000 1.200 308 P CA -0.347 62.665 63.100 -0.146 0.000 0.772 308 P CB 0.161 31.765 31.700 -0.159 0.000 0.855 309 F N 3.551 123.224 119.950 -0.462 0.000 2.469 309 F HA 0.446 4.974 4.527 0.002 0.000 0.332 309 F C -0.327 175.072 175.800 -0.668 0.000 1.103 309 F CA -0.346 57.379 58.000 -0.459 0.000 0.979 309 F CB 0.960 39.809 39.000 -0.252 0.000 1.137 309 F HN 0.326 nan 8.300 nan 0.000 0.463 310 H N 5.494 123.827 119.070 -1.228 0.000 2.747 310 H HA 0.297 4.854 4.556 0.002 0.000 0.371 310 H C -2.116 172.421 175.328 -1.320 0.000 1.161 310 H CA -2.059 53.392 56.048 -0.995 0.000 1.167 310 H CB 1.659 31.080 29.762 -0.568 0.000 1.732 310 H HN 0.316 nan 8.280 nan 0.000 0.544 311 P HA -0.177 nan 4.420 nan 0.000 0.217 311 P C 1.529 178.772 177.300 -0.094 0.000 1.148 311 P CA 1.359 64.141 63.100 -0.531 0.000 0.828 311 P CB -0.187 31.261 31.700 -0.421 0.000 0.783 312 F N 0.237 120.158 119.950 -0.048 0.000 2.333 312 F HA -0.051 4.477 4.527 0.001 0.000 0.300 312 F C 1.515 177.253 175.800 -0.104 0.000 1.083 312 F CA 0.951 58.928 58.000 -0.038 0.000 1.395 312 F CB -1.519 37.428 39.000 -0.087 0.000 1.056 312 F HN -0.045 nan 8.300 nan 0.000 0.529 313 E N 0.782 120.569 120.200 -0.689 0.000 2.285 313 E HA 0.314 4.666 4.350 0.002 0.000 0.194 313 E C 1.222 177.843 176.600 0.034 0.000 0.997 313 E CA 0.523 56.690 56.400 -0.388 0.000 0.845 313 E CB -0.073 29.321 29.700 -0.510 0.000 0.782 313 E HN 0.612 nan 8.360 nan 0.000 0.491 314 G N -0.005 108.937 108.800 0.237 0.000 2.343 314 G HA2 -0.040 3.921 3.960 0.002 0.000 0.289 314 G HA3 -0.040 3.921 3.960 0.002 0.000 0.289 314 G C -2.610 172.536 174.900 0.411 0.000 1.295 314 G CA -0.705 44.585 45.100 0.317 0.000 0.869 314 G HN -0.255 nan 8.290 nan 0.000 0.522 315 P HA 0.345 nan 4.420 nan 0.000 0.231 315 P C 0.551 177.772 177.300 -0.132 0.000 1.168 315 P CA 1.712 64.726 63.100 -0.144 0.000 0.779 315 P CB 0.630 31.876 31.700 -0.757 0.000 0.844 316 A N -1.516 121.181 122.820 -0.205 0.000 2.566 316 A HA 0.611 4.932 4.320 0.002 0.000 0.290 316 A C -3.171 173.902 177.584 -0.852 0.000 1.071 316 A CA -1.397 50.265 52.037 -0.625 0.000 0.658 316 A CB 0.177 18.806 19.000 -0.619 0.000 1.285 316 A HN -0.264 nan 8.150 nan 0.000 0.427 317 P HA 0.230 nan 4.420 nan 0.000 0.269 317 P C -0.122 177.085 177.300 -0.155 0.000 1.217 317 P CA -0.212 62.462 63.100 -0.709 0.000 0.783 317 P CB 0.225 31.634 31.700 -0.484 0.000 0.898 318 I N 1.189 121.751 120.570 -0.013 0.000 2.775 318 I HA -0.024 4.147 4.170 0.002 0.000 0.290 318 I C 1.863 178.049 176.117 0.116 0.000 1.203 318 I CA 1.581 62.926 61.300 0.074 0.000 1.433 318 I CB -1.209 36.855 38.000 0.106 0.000 1.354 318 I HN 0.818 nan 8.210 nan 0.000 0.579 319 G N 5.955 114.829 108.800 0.122 0.000 2.205 319 G HA2 -0.318 3.643 3.960 0.002 0.000 0.261 319 G HA3 -0.318 3.643 3.960 0.002 0.000 0.261 319 G C 0.367 175.325 174.900 0.096 0.000 0.980 319 G CA -0.072 45.096 45.100 0.113 0.000 0.632 319 G HN 0.542 nan 8.290 nan 0.000 0.533 320 F N 3.135 123.078 119.950 -0.011 0.000 2.602 320 F HA 0.470 4.998 4.527 0.003 0.000 0.367 320 F C -1.337 174.451 175.800 -0.020 0.000 1.126 320 F CA -1.144 56.855 58.000 -0.002 0.000 1.321 320 F CB 0.618 39.643 39.000 0.042 0.000 1.094 320 F HN -0.001 nan 8.300 nan 0.000 0.594 321 P HA 0.001 nan 4.420 nan 0.000 0.267 321 P C -0.680 176.526 177.300 -0.157 0.000 1.200 321 P CA 0.359 63.064 63.100 -0.659 0.000 0.772 321 P CB 0.472 31.186 31.700 -1.644 0.000 0.855 322 D N 1.623 121.987 120.400 -0.061 0.000 2.571 322 D HA 0.073 4.714 4.640 0.002 0.000 0.239 322 D C -0.477 175.894 176.300 0.118 0.000 1.267 322 D CA -0.060 54.068 54.000 0.212 0.000 0.823 322 D CB -0.528 40.441 40.800 0.282 0.000 1.056 322 D HN 0.049 nan 8.370 nan 0.000 0.494 323 L N 1.797 123.043 121.223 0.039 0.000 2.363 323 L HA 0.508 4.850 4.340 0.002 0.000 0.286 323 L C 1.296 178.309 176.870 0.238 0.000 1.106 323 L CA -0.102 54.769 54.840 0.052 0.000 0.859 323 L CB 1.075 43.086 42.059 -0.081 0.000 1.223 323 L HN 0.087 nan 8.230 nan 0.000 0.446 324 G N 1.365 110.219 108.800 0.091 0.000 2.621 324 G HA2 0.438 4.399 3.960 0.002 0.000 0.271 324 G HA3 0.438 4.399 3.960 0.002 0.000 0.271 324 G C 0.725 175.601 174.900 -0.041 0.000 1.236 324 G CA -0.114 44.995 45.100 0.014 0.000 0.958 324 G HN 0.985 nan 8.290 nan 0.000 0.512 325 G N -2.308 106.438 108.800 -0.091 0.000 2.273 325 G HA2 0.065 4.026 3.960 0.002 0.000 0.280 325 G HA3 0.065 4.026 3.960 0.002 0.000 0.280 325 G C 0.387 175.202 174.900 -0.142 0.000 1.047 325 G CA 0.823 45.865 45.100 -0.096 0.000 0.869 325 G HN 2.225 nan 8.290 nan 0.000 0.502 326 C N -2.721 116.463 119.300 -0.193 0.000 3.253 326 C HA 0.696 5.157 4.460 0.002 0.000 0.342 326 C C -0.552 174.228 174.990 -0.350 0.000 1.306 326 C CA -1.389 57.495 59.018 -0.224 0.000 1.207 326 C CB 1.381 29.008 27.740 -0.189 0.000 1.479 326 C HN 0.262 nan 8.230 nan 0.000 0.469 327 D N 0.842 121.032 120.400 -0.349 0.000 2.264 327 D HA 0.603 5.245 4.640 0.002 0.000 0.249 327 D C -0.590 175.411 176.300 -0.498 0.000 1.070 327 D CA 0.270 53.949 54.000 -0.536 0.000 0.912 327 D CB 0.673 41.190 40.800 -0.472 0.000 1.193 327 D HN 0.596 nan 8.370 nan 0.000 0.427 328 W N 0.494 121.326 121.300 -0.780 0.000 2.512 328 W HA 0.339 5.001 4.660 0.003 0.000 0.335 328 W C -0.106 175.656 176.519 -1.261 0.000 1.088 328 W CA -0.583 56.276 57.345 -0.810 0.000 1.236 328 W CB 0.027 29.135 29.460 -0.586 0.000 1.307 328 W HN 0.318 nan 8.180 nan 0.000 0.567 329 H N 1.802 120.574 119.070 -0.497 0.000 2.860 329 H HA 0.469 5.027 4.556 0.003 0.000 0.312 329 H C -0.362 174.746 175.328 -0.367 0.000 0.995 329 H CA -0.385 55.264 56.048 -0.666 0.000 1.311 329 H CB 1.245 30.036 29.762 -1.618 0.000 1.478 329 H HN 0.101 nan 8.280 nan 0.000 0.508 330 I N 2.320 122.813 120.570 -0.128 0.000 2.412 330 I HA 0.157 4.329 4.170 0.002 0.000 0.296 330 I C -0.065 176.090 176.117 0.063 0.000 0.987 330 I CA -0.757 60.527 61.300 -0.027 0.000 1.180 330 I CB 1.366 39.388 38.000 0.037 0.000 1.340 330 I HN 0.538 nan 8.210 nan 0.000 0.455 331 N N 7.359 126.093 118.700 0.056 0.000 2.414 331 N HA 0.321 5.062 4.740 0.002 0.000 0.256 331 N C -0.989 174.549 175.510 0.047 0.000 1.029 331 N CA -0.295 52.798 53.050 0.072 0.000 0.948 331 N CB 0.708 39.240 38.487 0.074 0.000 1.102 331 N HN 0.348 nan 8.380 nan 0.000 0.496 332 M N 2.394 122.021 119.600 0.045 0.000 2.180 332 M HA 0.302 4.784 4.480 0.002 0.000 0.350 332 M C 0.081 176.436 176.300 0.093 0.000 1.125 332 M CA -0.522 54.802 55.300 0.040 0.000 1.031 332 M CB 0.674 33.218 32.600 -0.094 0.000 1.623 332 M HN 0.588 nan 8.290 nan 0.000 0.451 333 T N 1.039 115.630 114.554 0.062 0.000 2.888 333 T HA 0.780 5.131 4.350 0.002 0.000 0.288 333 T C -0.612 174.032 174.700 -0.094 0.000 1.063 333 T CA -0.937 61.164 62.100 0.002 0.000 1.010 333 T CB 2.371 71.200 68.868 -0.065 0.000 1.214 333 T HN 0.632 nan 8.240 nan 0.000 0.533 334 Q N -0.064 119.641 119.800 -0.158 0.000 2.331 334 Q HA 0.473 4.814 4.340 0.002 0.000 0.272 334 Q C -1.503 174.395 176.000 -0.170 0.000 1.062 334 Q CA -0.781 54.886 55.803 -0.227 0.000 0.806 334 Q CB 2.203 30.862 28.738 -0.131 0.000 1.312 334 Q HN 0.588 nan 8.270 nan 0.000 0.431 335 F N 0.961 120.933 119.950 0.037 0.000 2.504 335 F HA 0.317 4.845 4.527 0.002 0.000 0.369 335 F C 1.514 177.301 175.800 -0.022 0.000 1.082 335 F CA 1.158 59.163 58.000 0.009 0.000 1.216 335 F CB 0.580 39.576 39.000 -0.007 0.000 1.108 335 F HN 0.917 nan 8.300 nan 0.000 0.554 336 G N 1.568 110.420 108.800 0.086 0.000 2.176 336 G HA2 -0.220 3.742 3.960 0.002 0.000 0.253 336 G HA3 -0.220 3.742 3.960 0.002 0.000 0.253 336 G C -0.042 174.616 174.900 -0.405 0.000 0.979 336 G CA -0.300 44.708 45.100 -0.152 0.000 0.641 336 G HN 0.719 nan 8.290 nan 0.000 0.530 337 H N 0.133 119.202 119.070 -0.001 0.000 2.747 337 H HA 0.598 5.155 4.556 0.003 0.000 0.371 337 H C -0.001 175.322 175.328 -0.008 0.000 1.161 337 H CA -0.094 55.944 56.048 -0.017 0.000 1.167 337 H CB 1.790 31.523 29.762 -0.048 0.000 1.732 337 H HN 0.174 nan 8.280 nan 0.000 0.544 338 S N 0.793 116.565 115.700 0.120 0.000 2.596 338 S HA 0.277 4.748 4.470 0.002 0.000 0.260 338 S C -0.086 174.561 174.600 0.078 0.000 1.336 338 S CA -0.272 57.974 58.200 0.077 0.000 0.993 338 S CB 0.611 63.846 63.200 0.059 0.000 0.923 338 S HN 0.784 nan 8.310 nan 0.000 0.567 339 S N 0.119 115.853 115.700 0.057 0.000 3.646 339 S HA -0.078 4.393 4.470 0.002 0.000 0.756 339 S C -0.772 173.861 174.600 0.056 0.000 1.075 339 S CA -0.228 58.004 58.200 0.053 0.000 1.133 339 S CB -0.536 62.697 63.200 0.056 0.000 0.627 339 S HN 0.914 nan 8.310 nan 0.000 0.435 340 Q N -0.761 119.073 119.800 0.057 0.000 2.433 340 Q HA 0.863 5.204 4.340 0.002 0.000 0.279 340 Q C -1.358 174.683 176.000 0.068 0.000 1.105 340 Q CA -0.962 54.879 55.803 0.063 0.000 0.815 340 Q CB 2.319 31.089 28.738 0.054 0.000 1.403 340 Q HN 0.637 nan 8.270 nan 0.000 0.435 341 T N 1.190 115.785 114.554 0.068 0.000 2.921 341 T HA 0.235 4.586 4.350 0.002 0.000 0.297 341 T C -1.142 173.597 174.700 0.065 0.000 1.013 341 T CA -0.650 61.482 62.100 0.054 0.000 0.990 341 T CB 1.741 70.619 68.868 0.017 0.000 1.023 341 T HN 0.617 nan 8.240 nan 0.000 0.447 342 Q N 2.117 121.975 119.800 0.097 0.000 2.304 342 Q HA 0.309 4.651 4.340 0.002 0.000 0.260 342 Q C -1.503 174.588 176.000 0.153 0.000 0.965 342 Q CA -0.487 55.399 55.803 0.139 0.000 0.898 342 Q CB 0.476 29.324 28.738 0.183 0.000 1.196 342 Q HN 0.665 nan 8.270 nan 0.000 0.402 343 Y N 4.595 124.882 120.300 -0.022 0.000 2.328 343 Y HA 0.310 4.861 4.550 0.002 0.000 0.333 343 Y C -1.410 174.453 175.900 -0.062 0.000 0.958 343 Y CA -1.582 56.481 58.100 -0.061 0.000 1.167 343 Y CB 1.107 39.505 38.460 -0.102 0.000 1.151 343 Y HN 0.601 nan 8.280 nan 0.000 0.470 344 D N 5.997 126.300 120.400 -0.162 0.000 2.274 344 D HA 0.361 5.002 4.640 0.002 0.000 0.239 344 D C -0.859 175.096 176.300 -0.575 0.000 1.104 344 D CA -0.047 53.755 54.000 -0.329 0.000 0.840 344 D CB 2.153 42.914 40.800 -0.065 0.000 1.100 344 D HN 0.280 nan 8.370 nan 0.000 0.477 345 V N 2.573 122.044 119.914 -0.738 0.000 2.350 345 V HA 0.132 4.253 4.120 0.002 0.000 0.285 345 V C -0.084 175.569 176.094 -0.735 0.000 1.014 345 V CA -0.906 60.956 62.300 -0.730 0.000 0.831 345 V CB 1.729 33.113 31.823 -0.732 0.000 1.000 345 V HN 0.374 nan 8.190 nan 0.000 0.433 346 D N 3.507 123.575 120.400 -0.555 0.000 2.280 346 D HA 0.208 4.850 4.640 0.002 0.000 0.243 346 D C 1.225 177.074 176.300 -0.752 0.000 1.129 346 D CA -0.043 53.632 54.000 -0.543 0.000 0.848 346 D CB 2.049 42.688 40.800 -0.268 0.000 1.107 346 D HN 0.661 nan 8.370 nan 0.000 0.471 347 T N -0.589 113.333 114.554 -1.054 0.000 3.107 347 T HA -0.034 4.317 4.350 0.002 0.000 0.249 347 T C 1.467 175.674 174.700 -0.822 0.000 1.096 347 T CA 0.714 61.841 62.100 -1.621 0.000 1.012 347 T CB -0.278 67.509 68.868 -1.802 0.000 0.977 347 T HN 0.395 nan 8.240 nan 0.000 0.527 348 T N -0.680 113.607 114.554 -0.444 0.000 3.054 348 T HA 0.235 4.587 4.350 0.002 0.000 0.259 348 T C -1.107 173.522 174.700 -0.120 0.000 1.092 348 T CA -0.446 61.524 62.100 -0.217 0.000 1.121 348 T CB -0.952 67.831 68.868 -0.141 0.000 0.912 348 T HN 0.393 nan 8.240 nan 0.000 0.489 349 P HA 0.277 nan 4.420 nan 0.000 0.276 349 P C -0.213 177.099 177.300 0.020 0.000 1.261 349 P CA -0.141 62.927 63.100 -0.053 0.000 0.800 349 P CB 0.896 32.570 31.700 -0.043 0.000 1.066 350 D N -1.664 118.740 120.400 0.007 0.000 2.371 350 D HA -0.120 4.522 4.640 0.002 0.000 0.221 350 D C 1.220 177.549 176.300 0.049 0.000 0.986 350 D CA 1.033 55.050 54.000 0.029 0.000 0.899 350 D CB -1.137 39.668 40.800 0.009 0.000 0.902 350 D HN 0.405 nan 8.370 nan 0.000 0.530 351 T N -3.311 111.280 114.554 0.060 0.000 3.088 351 T HA 0.019 4.371 4.350 0.002 0.000 0.259 351 T C 0.419 175.183 174.700 0.106 0.000 1.122 351 T CA -0.431 61.710 62.100 0.069 0.000 1.095 351 T CB -0.707 68.200 68.868 0.065 0.000 0.930 351 T HN 0.128 nan 8.240 nan 0.000 0.508 352 F N 4.058 123.998 119.950 -0.017 0.000 2.406 352 F HA 0.461 4.989 4.527 0.002 0.000 0.358 352 F C 0.123 175.928 175.800 0.008 0.000 1.161 352 F CA -1.464 56.527 58.000 -0.015 0.000 1.185 352 F CB 0.560 39.509 39.000 -0.085 0.000 1.421 352 F HN 0.060 nan 8.300 nan 0.000 0.576 353 V N 5.602 125.357 119.914 -0.265 0.000 2.468 353 V HA 0.359 4.480 4.120 0.002 0.000 0.256 353 V C -2.107 173.848 176.094 -0.232 0.000 0.998 353 V CA -1.200 61.005 62.300 -0.158 0.000 1.114 353 V CB 0.357 32.165 31.823 -0.026 0.000 1.378 353 V HN 0.438 nan 8.190 nan 0.000 0.573 354 P HA -0.192 nan 4.420 nan 0.000 0.222 354 P C 1.365 178.552 177.300 -0.189 0.000 1.147 354 P CA 1.749 64.555 63.100 -0.489 0.000 0.790 354 P CB 0.219 31.328 31.700 -0.984 0.000 0.780 355 H N 0.632 119.657 119.070 -0.076 0.000 2.421 355 H HA -0.013 4.545 4.556 0.002 0.000 0.298 355 H C 1.582 177.003 175.328 0.154 0.000 1.087 355 H CA 1.279 57.382 56.048 0.092 0.000 1.330 355 H CB -0.859 28.936 29.762 0.055 0.000 1.388 355 H HN 0.046 nan 8.280 nan 0.000 0.526 356 L N -0.717 120.457 121.223 -0.081 0.000 2.653 356 L HA 0.269 4.611 4.340 0.002 0.000 0.231 356 L C 1.432 178.286 176.870 -0.026 0.000 1.153 356 L CA 0.378 55.148 54.840 -0.117 0.000 0.933 356 L CB 0.202 42.230 42.059 -0.052 0.000 1.175 356 L HN 0.603 nan 8.230 nan 0.000 0.473 357 G N 0.142 108.965 108.800 0.038 0.000 2.143 357 G HA2 -0.271 3.690 3.960 0.002 0.000 0.249 357 G HA3 -0.271 3.690 3.960 0.002 0.000 0.249 357 G C 0.172 175.061 174.900 -0.018 0.000 0.981 357 G CA 0.374 45.511 45.100 0.061 0.000 0.665 357 G HN 0.362 nan 8.290 nan 0.000 0.528 358 S N -0.147 115.515 115.700 -0.062 0.000 2.614 358 S HA 0.783 5.255 4.470 0.002 0.000 0.288 358 S C -0.277 174.275 174.600 -0.080 0.000 1.137 358 S CA -0.218 57.957 58.200 -0.043 0.000 0.992 358 S CB 0.941 64.130 63.200 -0.019 0.000 1.026 358 S HN 1.290 nan 8.310 nan 0.000 0.486 359 I N 2.050 122.609 120.570 -0.018 0.000 2.828 359 I HA 0.580 4.752 4.170 0.002 0.000 0.302 359 I C -0.205 175.986 176.117 0.124 0.000 1.101 359 I CA -1.157 60.167 61.300 0.040 0.000 1.031 359 I CB 1.979 40.045 38.000 0.109 0.000 1.231 359 I HN 0.577 nan 8.210 nan 0.000 0.427 360 Q N 3.786 123.691 119.800 0.175 0.000 2.361 360 Q HA 0.153 4.494 4.340 0.002 0.000 0.276 360 Q C 0.571 176.679 176.000 0.181 0.000 1.022 360 Q CA 0.417 56.308 55.803 0.146 0.000 0.898 360 Q CB 1.419 30.235 28.738 0.130 0.000 1.246 360 Q HN 0.912 nan 8.270 nan 0.000 0.410 361 A N 3.550 126.418 122.820 0.080 0.000 2.014 361 A HA -0.167 4.154 4.320 0.002 0.000 0.218 361 A C 0.991 178.626 177.584 0.085 0.000 1.163 361 A CA 0.896 52.930 52.037 -0.006 0.000 0.652 361 A CB -0.449 18.524 19.000 -0.045 0.000 0.808 361 A HN 0.986 nan 8.150 nan 0.000 0.449 362 N N -1.666 117.112 118.700 0.130 0.000 2.707 362 N HA -0.200 4.541 4.740 0.002 0.000 0.253 362 N C 0.792 176.355 175.510 0.087 0.000 0.998 362 N CA 1.772 54.897 53.050 0.124 0.000 0.751 362 N CB -1.575 37.013 38.487 0.169 0.000 0.920 362 N HN 1.465 nan 8.380 nan 0.000 0.539 363 G N -1.434 107.388 108.800 0.038 0.000 2.195 363 G HA2 -0.279 3.683 3.960 0.002 0.000 0.246 363 G HA3 -0.279 3.683 3.960 0.002 0.000 0.246 363 G C 0.181 175.070 174.900 -0.018 0.000 0.984 363 G CA 0.147 45.258 45.100 0.017 0.000 0.633 363 G HN 0.454 nan 8.290 nan 0.000 0.525 364 I N 2.710 123.233 120.570 -0.079 0.000 2.587 364 I HA 0.323 4.494 4.170 0.002 0.000 0.284 364 I C 1.645 177.706 176.117 -0.094 0.000 1.134 364 I CA 0.412 61.598 61.300 -0.189 0.000 1.410 364 I CB -0.040 37.670 38.000 -0.482 0.000 1.392 364 I HN 0.196 nan 8.210 nan 0.000 0.545 365 G N 5.087 113.880 108.800 -0.011 0.000 2.636 365 G HA2 0.167 4.128 3.960 0.002 0.000 0.246 365 G HA3 0.167 4.128 3.960 0.002 0.000 0.246 365 G C 0.118 175.087 174.900 0.114 0.000 1.216 365 G CA -0.426 44.704 45.100 0.049 0.000 0.854 365 G HN 0.648 nan 8.290 nan 0.000 0.572 366 S N -0.522 115.217 115.700 0.066 0.000 2.558 366 S HA 0.477 4.949 4.470 0.002 0.000 0.293 366 S C 0.765 175.387 174.600 0.037 0.000 1.292 366 S CA 0.748 58.983 58.200 0.058 0.000 1.063 366 S CB 0.519 63.731 63.200 0.020 0.000 0.831 366 S HN 1.619 nan 8.310 nan 0.000 0.499 367 G N 2.369 111.179 108.800 0.017 0.000 2.352 367 G HA2 0.103 4.064 3.960 0.002 0.000 0.302 367 G HA3 0.103 4.064 3.960 0.002 0.000 0.302 367 G C -1.567 173.200 174.900 -0.221 0.000 1.370 367 G CA -0.991 43.989 45.100 -0.201 0.000 0.918 367 G HN 0.619 nan 8.290 nan 0.000 0.610 368 N N -0.278 118.217 118.700 -0.342 0.000 2.421 368 N HA 0.662 5.404 4.740 0.002 0.000 0.285 368 N C -1.350 173.903 175.510 -0.428 0.000 1.027 368 N CA -0.161 52.769 53.050 -0.199 0.000 0.918 368 N CB 1.173 39.626 38.487 -0.057 0.000 1.152 368 N HN 0.432 nan 8.380 nan 0.000 0.485 369 Y N 0.641 120.898 120.300 -0.072 0.000 2.545 369 Y HA 0.420 4.971 4.550 0.002 0.000 0.348 369 Y C -0.111 175.717 175.900 -0.119 0.000 1.002 369 Y CA -0.952 57.076 58.100 -0.119 0.000 1.039 369 Y CB 1.849 40.233 38.460 -0.127 0.000 1.271 369 Y HN 0.081 nan 8.280 nan 0.000 0.467 370 V N 1.707 121.604 119.914 -0.029 0.000 2.435 370 V HA 0.824 4.946 4.120 0.002 0.000 0.290 370 V C 0.095 176.180 176.094 -0.015 0.000 1.030 370 V CA -0.603 61.668 62.300 -0.048 0.000 0.881 370 V CB 1.452 33.182 31.823 -0.154 0.000 0.983 370 V HN 0.921 nan 8.190 nan 0.000 0.445 371 G N 2.240 111.039 108.800 -0.001 0.000 2.482 371 G HA2 0.640 4.601 3.960 0.002 0.000 0.317 371 G HA3 0.640 4.601 3.960 0.002 0.000 0.317 371 G C -1.611 173.268 174.900 -0.034 0.000 1.241 371 G CA -0.631 44.469 45.100 0.001 0.000 0.967 371 G HN 0.660 nan 8.290 nan 0.000 0.482 372 V N 3.178 123.070 119.914 -0.038 0.000 2.656 372 V HA 0.596 4.717 4.120 0.002 0.000 0.307 372 V C -0.368 175.669 176.094 -0.094 0.000 1.051 372 V CA -1.039 61.218 62.300 -0.073 0.000 0.893 372 V CB 1.668 33.464 31.823 -0.047 0.000 0.999 372 V HN 0.810 nan 8.190 nan 0.000 0.426 373 L N 5.530 126.646 121.223 -0.179 0.000 2.540 373 L HA 0.253 4.594 4.340 0.002 0.000 0.276 373 L C 1.182 177.996 176.870 -0.094 0.000 1.212 373 L CA 1.680 56.390 54.840 -0.217 0.000 0.893 373 L CB 1.269 43.105 42.059 -0.371 0.000 1.138 373 L HN 0.872 nan 8.230 nan 0.000 0.491 374 S N 5.217 120.901 115.700 -0.026 0.000 2.691 374 S HA 0.305 4.776 4.470 0.002 0.000 0.241 374 S C -0.410 174.355 174.600 0.276 0.000 1.077 374 S CA 0.054 58.334 58.200 0.133 0.000 0.900 374 S CB 0.161 63.506 63.200 0.241 0.000 0.805 374 S HN 0.743 nan 8.310 nan 0.000 0.529 375 W N 1.492 122.823 121.300 0.052 0.000 3.066 375 W HA 0.606 5.268 4.660 0.003 0.000 0.330 375 W C -1.603 175.022 176.519 0.176 0.000 1.253 375 W CA -1.414 55.986 57.345 0.091 0.000 1.187 375 W CB 0.190 29.697 29.460 0.078 0.000 1.434 375 W HN 0.187 nan 8.180 nan 0.000 0.572 376 I N 0.672 121.421 120.570 0.297 0.000 3.108 376 I HA 0.914 5.086 4.170 0.002 0.000 0.312 376 I C -0.350 175.923 176.117 0.260 0.000 1.095 376 I CA -0.894 60.461 61.300 0.092 0.000 1.000 376 I CB 2.234 40.184 38.000 -0.084 0.000 1.229 376 I HN 0.565 nan 8.210 nan 0.000 0.454 377 S N 1.269 117.014 115.700 0.074 0.000 2.643 377 S HA 0.689 5.160 4.470 0.002 0.000 0.270 377 S C -3.175 171.409 174.600 -0.027 0.000 1.166 377 S CA -1.310 56.991 58.200 0.169 0.000 0.815 377 S CB 1.255 64.664 63.200 0.348 0.000 1.139 377 S HN 0.549 nan 8.310 nan 0.000 0.472 378 P HA 0.285 nan 4.420 nan 0.000 0.267 378 P C -2.593 174.643 177.300 -0.108 0.000 1.200 378 P CA -0.682 62.388 63.100 -0.049 0.000 0.772 378 P CB -0.574 31.131 31.700 0.009 0.000 0.855 379 P HA 0.035 nan 4.420 nan 0.000 0.268 379 P C 0.471 177.649 177.300 -0.203 0.000 1.205 379 P CA 0.449 63.432 63.100 -0.194 0.000 0.771 379 P CB 0.302 31.898 31.700 -0.173 0.000 0.858 380 S N 0.734 116.273 115.700 -0.269 0.000 2.402 380 S HA -0.067 4.404 4.470 0.002 0.000 0.229 380 S C 0.599 174.783 174.600 -0.693 0.000 1.021 380 S CA 1.106 59.050 58.200 -0.426 0.000 0.974 380 S CB -0.478 62.465 63.200 -0.429 0.000 0.800 380 S HN 0.564 nan 8.310 nan 0.000 0.484 381 H N -0.175 118.821 119.070 -0.123 0.000 2.806 381 H HA 0.389 4.947 4.556 0.003 0.000 0.367 381 H C -2.881 172.385 175.328 -0.104 0.000 1.136 381 H CA -1.917 54.071 56.048 -0.100 0.000 1.178 381 H CB 1.438 31.141 29.762 -0.099 0.000 1.718 381 H HN 0.093 nan 8.280 nan 0.000 0.540 382 P HA 0.114 nan 4.420 nan 0.000 0.278 382 P C -0.330 176.966 177.300 -0.006 0.000 1.258 382 P CA -0.633 62.502 63.100 0.058 0.000 0.811 382 P CB 0.945 32.663 31.700 0.030 0.000 1.063 383 S N -1.291 114.406 115.700 -0.005 0.000 2.508 383 S HA 0.551 5.022 4.470 0.002 0.000 0.284 383 S C 1.042 175.617 174.600 -0.040 0.000 1.192 383 S CA 0.103 58.270 58.200 -0.056 0.000 1.070 383 S CB 0.543 63.730 63.200 -0.021 0.000 1.004 383 S HN 0.973 nan 8.310 nan 0.000 0.493 384 G N 1.788 110.557 108.800 -0.052 0.000 2.184 384 G HA2 -0.300 3.661 3.960 0.002 0.000 0.264 384 G HA3 -0.300 3.661 3.960 0.002 0.000 0.264 384 G C 0.249 175.137 174.900 -0.019 0.000 0.975 384 G CA 0.164 45.247 45.100 -0.027 0.000 0.642 384 G HN 1.623 nan 8.290 nan 0.000 0.536 385 S N -0.446 115.237 115.700 -0.029 0.000 2.600 385 S HA 0.601 5.072 4.470 0.002 0.000 0.265 385 S C 0.211 174.801 174.600 -0.016 0.000 1.325 385 S CA -0.207 57.980 58.200 -0.021 0.000 1.002 385 S CB 1.389 64.572 63.200 -0.029 0.000 0.921 385 S HN 0.579 nan 8.310 nan 0.000 0.554 386 Q N 0.142 119.940 119.800 -0.002 0.000 2.221 386 Q HA 0.469 4.810 4.340 0.002 0.000 0.242 386 Q C -0.631 175.362 176.000 -0.013 0.000 0.940 386 Q CA -0.962 54.850 55.803 0.015 0.000 0.896 386 Q CB 1.178 29.939 28.738 0.037 0.000 1.226 386 Q HN 0.560 nan 8.270 nan 0.000 0.463 387 V N 2.044 121.945 119.914 -0.022 0.000 2.599 387 V HA -0.053 4.069 4.120 0.002 0.000 0.300 387 V C -0.179 175.886 176.094 -0.048 0.000 1.034 387 V CA 0.788 63.019 62.300 -0.115 0.000 1.115 387 V CB 0.482 32.125 31.823 -0.301 0.000 0.934 387 V HN 0.699 nan 8.190 nan 0.000 0.485 388 D N 4.537 124.902 120.400 -0.059 0.000 2.330 388 D HA 0.262 4.903 4.640 0.002 0.000 0.249 388 D C 0.325 176.597 176.300 -0.048 0.000 1.306 388 D CA -0.401 53.610 54.000 0.018 0.000 0.956 388 D CB 1.039 41.881 40.800 0.069 0.000 1.261 388 D HN 0.384 nan 8.370 nan 0.000 0.544 389 L N 2.061 123.166 121.223 -0.196 0.000 2.627 389 L HA 0.164 4.505 4.340 0.002 0.000 0.233 389 L C 1.028 177.636 176.870 -0.436 0.000 1.144 389 L CA -0.001 54.633 54.840 -0.343 0.000 0.892 389 L CB -0.032 41.756 42.059 -0.452 0.000 1.039 389 L HN 0.400 nan 8.230 nan 0.000 0.442 390 W N 0.720 122.031 121.300 0.018 0.000 2.937 390 W HA 0.030 4.692 4.660 0.002 0.000 0.245 390 W C 1.029 177.662 176.519 0.190 0.000 1.306 390 W CA -0.190 57.225 57.345 0.116 0.000 1.470 390 W CB 0.012 29.461 29.460 -0.019 0.000 1.132 390 W HN -0.040 nan 8.180 nan 0.000 0.675 391 K N 0.617 121.158 120.400 0.235 0.000 2.139 391 K HA 0.564 4.885 4.320 0.002 0.000 0.243 391 K C -0.019 176.692 176.600 0.185 0.000 0.983 391 K CA -0.950 55.448 56.287 0.185 0.000 0.890 391 K CB 1.649 34.206 32.500 0.096 0.000 1.090 391 K HN -0.167 nan 8.250 nan 0.000 0.445 392 I N -1.603 119.078 120.570 0.185 0.000 2.750 392 I HA 0.548 4.720 4.170 0.002 0.000 0.308 392 I C -2.457 173.699 176.117 0.065 0.000 1.016 392 I CA -2.766 58.647 61.300 0.189 0.000 1.098 392 I CB 1.633 39.829 38.000 0.326 0.000 1.279 392 I HN 0.391 nan 8.210 nan 0.000 0.454 393 P HA 0.098 nan 4.420 nan 0.000 0.276 393 P C -1.064 176.115 177.300 -0.203 0.000 1.261 393 P CA -0.392 62.587 63.100 -0.201 0.000 0.800 393 P CB 0.493 32.034 31.700 -0.265 0.000 1.066 394 N N 0.152 118.786 118.700 -0.109 0.000 2.482 394 N HA 0.052 4.793 4.740 0.002 0.000 0.242 394 N C 0.269 175.857 175.510 0.130 0.000 1.100 394 N CA 0.007 53.074 53.050 0.029 0.000 0.946 394 N CB -0.635 37.870 38.487 0.030 0.000 1.227 394 N HN 0.234 nan 8.380 nan 0.000 0.508 395 Y N 1.213 121.619 120.300 0.176 0.000 2.439 395 Y HA 0.180 4.731 4.550 0.002 0.000 0.292 395 Y C 1.813 177.748 175.900 0.058 0.000 1.130 395 Y CA 0.652 58.827 58.100 0.125 0.000 1.254 395 Y CB 0.029 38.533 38.460 0.074 0.000 1.000 395 Y HN 0.478 nan 8.280 nan 0.000 0.554 396 G N -0.931 107.988 108.800 0.198 0.000 2.613 396 G HA2 0.294 4.255 3.960 0.002 0.000 0.303 396 G HA3 0.294 4.255 3.960 0.002 0.000 0.303 396 G C 0.832 175.795 174.900 0.104 0.000 1.312 396 G CA 0.017 45.196 45.100 0.131 0.000 1.036 396 G HN 0.172 nan 8.290 nan 0.000 0.513 397 S N -1.216 114.537 115.700 0.087 0.000 2.402 397 S HA 0.042 4.514 4.470 0.002 0.000 0.229 397 S C 1.216 175.845 174.600 0.048 0.000 1.021 397 S CA 1.167 59.404 58.200 0.063 0.000 0.974 397 S CB -0.439 62.793 63.200 0.054 0.000 0.800 397 S HN 1.354 nan 8.310 nan 0.000 0.484 398 S N 0.306 116.032 115.700 0.043 0.000 2.638 398 S HA 0.562 5.033 4.470 0.002 0.000 0.274 398 S C 0.595 175.213 174.600 0.030 0.000 1.157 398 S CA -0.508 57.710 58.200 0.030 0.000 0.826 398 S CB 0.830 64.041 63.200 0.019 0.000 1.139 398 S HN 0.349 nan 8.310 nan 0.000 0.474 399 I N -0.698 119.886 120.570 0.023 0.000 2.567 399 I HA -0.006 4.165 4.170 0.002 0.000 0.257 399 I C 1.872 177.999 176.117 0.017 0.000 1.184 399 I CA 1.888 63.202 61.300 0.024 0.000 1.451 399 I CB -1.477 36.534 38.000 0.019 0.000 1.089 399 I HN 0.845 nan 8.210 nan 0.000 0.441 400 T N -2.351 112.210 114.554 0.012 0.000 3.100 400 T HA 0.106 4.458 4.350 0.002 0.000 0.253 400 T C 0.769 175.466 174.700 -0.004 0.000 1.118 400 T CA -0.178 61.925 62.100 0.006 0.000 1.058 400 T CB -0.502 68.370 68.868 0.007 0.000 0.953 400 T HN 0.587 nan 8.240 nan 0.000 0.515 401 E N 1.407 121.602 120.200 -0.007 0.000 2.316 401 E HA 0.496 4.847 4.350 0.002 0.000 0.275 401 E C -0.394 176.149 176.600 -0.095 0.000 1.029 401 E CA -0.598 55.784 56.400 -0.030 0.000 0.871 401 E CB 0.885 30.583 29.700 -0.004 0.000 1.022 401 E HN 0.469 nan 8.360 nan 0.000 0.418 402 A N 3.238 125.977 122.820 -0.135 0.000 2.409 402 A HA 0.189 4.510 4.320 0.002 0.000 0.267 402 A C 0.648 177.905 177.584 -0.544 0.000 1.127 402 A CA 0.039 51.934 52.037 -0.236 0.000 0.795 402 A CB 0.221 19.120 19.000 -0.168 0.000 1.061 402 A HN 0.731 nan 8.150 nan 0.000 0.502 403 T N -1.051 113.137 114.554 -0.611 0.000 3.170 403 T HA 0.247 4.598 4.350 0.002 0.000 0.288 403 T C 0.206 174.545 174.700 -0.600 0.000 0.992 403 T CA 0.349 61.868 62.100 -0.967 0.000 0.909 403 T CB -0.330 68.191 68.868 -0.580 0.000 1.133 403 T HN 0.939 nan 8.240 nan 0.000 0.530 404 H N 0.658 119.651 119.070 -0.129 0.000 2.826 404 H HA -0.104 4.454 4.556 0.002 0.000 0.306 404 H C -0.100 175.204 175.328 -0.040 0.000 1.235 404 H CA 0.243 56.271 56.048 -0.034 0.000 1.150 404 H CB -2.558 27.221 29.762 0.029 0.000 1.409 404 H HN 0.489 nan 8.280 nan 0.000 0.420 405 L N 0.189 121.415 121.223 0.004 0.000 2.485 405 L HA 0.266 4.607 4.340 0.002 0.000 0.275 405 L C 1.432 178.337 176.870 0.057 0.000 1.207 405 L CA 0.382 55.226 54.840 0.008 0.000 0.855 405 L CB 0.473 42.547 42.059 0.026 0.000 1.114 405 L HN 0.455 nan 8.230 nan 0.000 0.485 406 A N 5.228 128.086 122.820 0.063 0.000 2.520 406 A HA 0.351 4.672 4.320 0.002 0.000 0.235 406 A C -2.156 175.476 177.584 0.080 0.000 1.065 406 A CA -0.915 51.171 52.037 0.082 0.000 0.764 406 A CB -0.529 18.528 19.000 0.096 0.000 1.002 406 A HN 0.458 nan 8.150 nan 0.000 0.502 407 P HA 0.184 nan 4.420 nan 0.000 0.272 407 P C -0.081 177.256 177.300 0.062 0.000 1.240 407 P CA -0.276 62.872 63.100 0.080 0.000 0.791 407 P CB 0.443 32.199 31.700 0.092 0.000 0.978 408 S N -0.267 115.461 115.700 0.048 0.000 2.579 408 S HA 0.206 4.677 4.470 0.002 0.000 0.275 408 S C 0.067 174.642 174.600 -0.042 0.000 1.345 408 S CA -0.377 57.795 58.200 -0.047 0.000 1.031 408 S CB 0.120 63.252 63.200 -0.114 0.000 0.892 408 S HN 0.169 nan 8.310 nan 0.000 0.529 409 V N 2.927 122.720 119.914 -0.201 0.000 2.417 409 V HA 0.409 4.531 4.120 0.002 0.000 0.291 409 V C -1.097 174.744 176.094 -0.422 0.000 1.024 409 V CA -0.537 61.612 62.300 -0.250 0.000 0.861 409 V CB 0.706 32.342 31.823 -0.312 0.000 0.985 409 V HN 0.774 nan 8.190 nan 0.000 0.436 410 Y N 4.604 124.703 120.300 -0.336 0.000 2.487 410 Y HA 0.528 5.080 4.550 0.002 0.000 0.337 410 Y C -2.068 173.580 175.900 -0.420 0.000 1.076 410 Y CA -2.596 55.330 58.100 -0.290 0.000 1.115 410 Y CB 1.843 40.200 38.460 -0.173 0.000 1.235 410 Y HN 0.472 nan 8.280 nan 0.000 0.468 411 P HA 0.027 nan 4.420 nan 0.000 0.268 411 P C -2.043 175.151 177.300 -0.176 0.000 1.204 411 P CA -0.940 62.029 63.100 -0.217 0.000 0.768 411 P CB 0.440 32.063 31.700 -0.129 0.000 0.842 412 P HA 0.140 nan 4.420 nan 0.000 0.240 412 P C 0.141 177.298 177.300 -0.239 0.000 1.190 412 P CA 0.589 63.543 63.100 -0.243 0.000 0.781 412 P CB 0.333 31.765 31.700 -0.447 0.000 0.931 413 G N 0.784 109.369 108.800 -0.358 0.000 2.351 413 G HA2 0.326 4.287 3.960 0.002 0.000 0.472 413 G HA3 0.326 4.287 3.960 0.002 0.000 0.472 413 G C -0.822 173.677 174.900 -0.669 0.000 1.570 413 G CA -0.518 44.336 45.100 -0.410 0.000 0.921 413 G HN 0.260 nan 8.290 nan 0.000 0.674 414 F N -2.169 117.823 119.950 0.070 0.000 2.251 414 F HA 0.089 4.618 4.527 0.003 0.000 0.508 414 F C 0.390 176.225 175.800 0.059 0.000 1.260 414 F CA -0.167 57.870 58.000 0.061 0.000 1.666 414 F CB -1.120 37.925 39.000 0.075 0.000 2.571 414 F HN 1.595 nan 8.300 nan 0.000 0.713 415 G N 2.138 111.070 108.800 0.219 0.000 3.714 415 G HA2 0.440 4.401 3.960 0.002 0.000 0.276 415 G HA3 0.440 4.401 3.960 0.002 0.000 0.276 415 G C -0.159 174.755 174.900 0.023 0.000 1.058 415 G CA -0.357 44.797 45.100 0.091 0.000 1.700 415 G HN 0.652 nan 8.290 nan 0.000 0.605 416 E N 0.169 120.340 120.200 -0.049 0.000 2.338 416 E HA 0.327 4.678 4.350 0.002 0.000 0.272 416 E C 0.261 176.815 176.600 -0.077 0.000 1.029 416 E CA -0.391 55.967 56.400 -0.069 0.000 0.872 416 E CB 2.120 31.751 29.700 -0.116 0.000 1.015 416 E HN 0.299 nan 8.360 nan 0.000 0.417 417 V N 0.954 120.836 119.914 -0.054 0.000 2.667 417 V HA 0.427 4.549 4.120 0.002 0.000 0.308 417 V C -0.112 175.946 176.094 -0.061 0.000 1.048 417 V CA -1.117 61.152 62.300 -0.052 0.000 0.928 417 V CB 1.049 32.856 31.823 -0.027 0.000 1.004 417 V HN 0.536 nan 8.190 nan 0.000 0.444 418 L N 3.702 124.860 121.223 -0.107 0.000 2.490 418 L HA 0.291 4.633 4.340 0.002 0.000 0.274 418 L C -0.064 176.630 176.870 -0.294 0.000 1.201 418 L CA 0.033 54.725 54.840 -0.247 0.000 0.869 418 L CB 1.039 42.859 42.059 -0.399 0.000 1.123 418 L HN 0.555 nan 8.230 nan 0.000 0.484 419 V N 4.233 123.941 119.914 -0.343 0.000 2.394 419 V HA 0.364 4.485 4.120 0.002 0.000 0.282 419 V C -0.204 175.498 176.094 -0.653 0.000 1.031 419 V CA -0.299 61.813 62.300 -0.313 0.000 0.881 419 V CB 1.216 32.965 31.823 -0.124 0.000 0.982 419 V HN 0.344 nan 8.190 nan 0.000 0.451 420 F N 3.858 123.709 119.950 -0.165 0.000 2.508 420 F HA 0.646 5.174 4.527 0.002 0.000 0.325 420 F C -0.254 175.318 175.800 -0.381 0.000 1.090 420 F CA -0.752 57.186 58.000 -0.102 0.000 0.945 420 F CB 1.591 40.719 39.000 0.212 0.000 1.156 420 F HN 0.291 nan 8.300 nan 0.000 0.463 421 F N 4.013 124.112 119.950 0.249 0.000 2.405 421 F HA 0.482 5.011 4.527 0.002 0.000 0.355 421 F C -0.050 175.812 175.800 0.103 0.000 1.121 421 F CA -0.764 57.313 58.000 0.127 0.000 1.112 421 F CB 0.799 39.822 39.000 0.038 0.000 1.126 421 F HN 0.097 nan 8.300 nan 0.000 0.481 422 M N 2.193 121.908 119.600 0.192 0.000 2.472 422 M HA 0.520 5.001 4.480 0.002 0.000 0.331 422 M C -0.464 175.882 176.300 0.076 0.000 1.170 422 M CA -0.562 54.797 55.300 0.098 0.000 1.009 422 M CB 1.824 34.475 32.600 0.086 0.000 1.672 422 M HN 0.420 nan 8.290 nan 0.000 0.453 423 S N 0.947 116.662 115.700 0.027 0.000 2.549 423 S HA 0.502 4.973 4.470 0.002 0.000 0.280 423 S C -0.749 173.860 174.600 0.015 0.000 1.109 423 S CA -1.026 57.187 58.200 0.022 0.000 0.905 423 S CB 2.305 65.508 63.200 0.006 0.000 1.081 423 S HN 0.454 nan 8.310 nan 0.000 0.477 424 K N 1.597 122.012 120.400 0.025 0.000 2.339 424 K HA 0.326 4.648 4.320 0.002 0.000 0.286 424 K C -0.468 176.158 176.600 0.043 0.000 1.050 424 K CA -0.152 56.154 56.287 0.033 0.000 0.956 424 K CB 0.414 32.928 32.500 0.023 0.000 0.990 424 K HN 0.398 nan 8.250 nan 0.000 0.475 425 M N 5.602 125.251 119.600 0.083 0.000 2.205 425 M HA 0.350 4.832 4.480 0.002 0.000 0.344 425 M C -2.572 173.841 176.300 0.188 0.000 1.085 425 M CA -2.483 52.886 55.300 0.114 0.000 1.001 425 M CB 1.165 33.826 32.600 0.102 0.000 1.626 425 M HN 0.251 nan 8.290 nan 0.000 0.442 426 P HA 0.565 nan 4.420 nan 0.000 0.268 426 P C -0.353 177.155 177.300 0.347 0.000 1.208 426 P CA 0.211 63.414 63.100 0.171 0.000 0.777 426 P CB 0.522 32.304 31.700 0.136 0.000 0.875 427 G N 1.732 110.676 108.800 0.240 0.000 2.361 427 G HA2 0.092 4.054 3.960 0.002 0.000 0.331 427 G HA3 0.092 4.054 3.960 0.002 0.000 0.331 427 G C -2.962 171.989 174.900 0.085 0.000 1.324 427 G CA -0.803 44.542 45.100 0.409 0.000 0.984 427 G HN 0.382 nan 8.290 nan 0.000 0.586 428 P HA 0.424 nan 4.420 nan 0.000 0.237 428 P C 0.549 177.727 177.300 -0.203 0.000 1.723 428 P CA 1.057 64.141 63.100 -0.026 0.000 0.882 428 P CB 0.205 31.955 31.700 0.083 0.000 1.810 429 G N -0.594 107.792 108.800 -0.690 0.000 2.495 429 G HA2 0.451 4.413 3.960 0.002 0.000 0.294 429 G HA3 0.451 4.413 3.960 0.002 0.000 0.294 429 G C -1.532 172.817 174.900 -0.917 0.000 1.397 429 G CA -0.380 44.223 45.100 -0.827 0.000 0.790 429 G HN 0.029 nan 8.290 nan 0.000 0.486 430 A N 0.285 122.815 122.820 -0.484 0.000 3.078 430 A HA 0.617 4.938 4.320 0.002 0.000 0.279 430 A C -0.815 176.720 177.584 -0.082 0.000 1.594 430 A CA -0.389 51.508 52.037 -0.235 0.000 1.301 430 A CB -0.780 18.163 19.000 -0.095 0.000 1.162 430 A HN 0.478 nan 8.150 nan 0.000 0.585 431 Y N 1.113 121.417 120.300 0.007 0.000 2.335 431 Y HA 0.292 4.844 4.550 0.003 0.000 0.331 431 Y C 0.406 176.288 175.900 -0.029 0.000 1.094 431 Y CA -1.258 56.836 58.100 -0.010 0.000 1.253 431 Y CB 0.634 39.092 38.460 -0.003 0.000 1.203 431 Y HN 0.497 nan 8.280 nan 0.000 0.508 432 N N 3.552 122.318 118.700 0.110 0.000 2.448 432 N HA 0.230 4.972 4.740 0.002 0.000 0.279 432 N C -1.704 173.739 175.510 -0.112 0.000 1.025 432 N CA -0.646 52.412 53.050 0.014 0.000 0.898 432 N CB 2.631 41.138 38.487 0.033 0.000 1.303 432 N HN 0.453 nan 8.380 nan 0.000 0.495 433 L N 5.036 126.179 121.223 -0.133 0.000 2.257 433 L HA 0.539 4.880 4.340 0.002 0.000 0.290 433 L C -2.437 174.266 176.870 -0.279 0.000 1.044 433 L CA -1.637 53.048 54.840 -0.258 0.000 0.810 433 L CB 0.923 42.865 42.059 -0.194 0.000 1.193 433 L HN 0.346 nan 8.230 nan 0.000 0.425 434 P HA 0.378 nan 4.420 nan 0.000 0.286 434 P C -1.303 175.870 177.300 -0.213 0.000 1.261 434 P CA -0.559 62.350 63.100 -0.319 0.000 0.821 434 P CB 1.383 32.587 31.700 -0.826 0.000 1.013 435 C N 1.272 120.683 119.300 0.186 0.000 3.171 435 C HA 0.518 4.979 4.460 0.002 0.000 0.308 435 C C 1.575 176.923 174.990 0.596 0.000 1.334 435 C CA -0.791 58.401 59.018 0.289 0.000 1.473 435 C CB 0.221 28.026 27.740 0.107 0.000 1.866 435 C HN 0.494 nan 8.230 nan 0.000 0.465 436 L N 0.302 121.860 121.223 0.558 0.000 2.270 436 L HA 0.327 4.669 4.340 0.002 0.000 0.210 436 L C 0.172 177.295 176.870 0.422 0.000 1.104 436 L CA 0.981 56.081 54.840 0.434 0.000 0.804 436 L CB -0.160 42.115 42.059 0.360 0.000 0.937 436 L HN 0.588 nan 8.230 nan 0.000 0.450 437 L N -1.094 120.278 121.223 0.248 0.000 2.472 437 L HA 0.421 4.763 4.340 0.002 0.000 0.260 437 L C -2.566 174.137 176.870 -0.277 0.000 0.963 437 L CA -1.997 52.787 54.840 -0.093 0.000 0.829 437 L CB 2.356 44.434 42.059 0.032 0.000 1.348 437 L HN -0.324 nan 8.230 nan 0.000 0.408 438 P HA 0.004 nan 4.420 nan 0.000 0.268 438 P C -0.050 177.163 177.300 -0.145 0.000 1.208 438 P CA -0.153 62.688 63.100 -0.432 0.000 0.777 438 P CB 0.729 32.049 31.700 -0.633 0.000 0.875 439 Q N 1.878 121.645 119.800 -0.054 0.000 2.135 439 Q HA -0.232 4.109 4.340 0.002 0.000 0.204 439 Q C 1.313 177.347 176.000 0.057 0.000 0.981 439 Q CA 2.010 57.820 55.803 0.011 0.000 0.856 439 Q CB -0.568 28.176 28.738 0.011 0.000 0.902 439 Q HN 0.384 nan 8.270 nan 0.000 0.425 440 E N -1.301 118.943 120.200 0.073 0.000 2.268 440 E HA -0.128 4.224 4.350 0.002 0.000 0.195 440 E C 1.339 178.059 176.600 0.199 0.000 0.995 440 E CA 0.748 57.218 56.400 0.118 0.000 0.836 440 E CB -0.228 29.535 29.700 0.104 0.000 0.763 440 E HN 0.429 nan 8.360 nan 0.000 0.491 441 Y N 0.220 120.489 120.300 -0.052 0.000 2.242 441 Y HA -0.088 4.464 4.550 0.002 0.000 0.291 441 Y C 1.928 177.845 175.900 0.030 0.000 1.137 441 Y CA 0.497 58.573 58.100 -0.040 0.000 1.181 441 Y CB -0.383 38.023 38.460 -0.091 0.000 0.989 441 Y HN 0.060 nan 8.280 nan 0.000 0.527 442 I N -1.072 119.609 120.570 0.186 0.000 2.179 442 I HA -0.324 3.848 4.170 0.002 0.000 0.242 442 I C 2.267 178.437 176.117 0.088 0.000 1.088 442 I CA 1.585 62.958 61.300 0.122 0.000 1.357 442 I CB -0.520 37.534 38.000 0.090 0.000 1.051 442 I HN 0.049 nan 8.210 nan 0.000 0.409 443 S N -0.586 115.160 115.700 0.077 0.000 2.368 443 S HA -0.245 4.227 4.470 0.002 0.000 0.225 443 S C 2.003 176.628 174.600 0.041 0.000 1.030 443 S CA 1.151 59.377 58.200 0.044 0.000 0.999 443 S CB -0.596 62.627 63.200 0.039 0.000 0.844 443 S HN 0.491 nan 8.310 nan 0.000 0.459 444 H N 1.585 120.634 119.070 -0.036 0.000 2.293 444 H HA 0.025 4.583 4.556 0.002 0.000 0.300 444 H C 2.013 177.281 175.328 -0.099 0.000 1.082 444 H CA 1.478 57.471 56.048 -0.092 0.000 1.308 444 H CB -0.316 29.349 29.762 -0.162 0.000 1.375 444 H HN 0.312 nan 8.280 nan 0.000 0.495 445 L N 0.219 121.488 121.223 0.077 0.000 2.093 445 L HA -0.125 4.217 4.340 0.002 0.000 0.208 445 L C 3.093 179.961 176.870 -0.003 0.000 1.085 445 L CA 0.960 55.823 54.840 0.038 0.000 0.755 445 L CB -0.503 41.627 42.059 0.117 0.000 0.904 445 L HN 0.264 nan 8.230 nan 0.000 0.435 446 A N -0.980 121.842 122.820 0.004 0.000 1.969 446 A HA -0.202 4.119 4.320 0.002 0.000 0.218 446 A C 2.545 180.102 177.584 -0.044 0.000 1.169 446 A CA 1.916 53.948 52.037 -0.007 0.000 0.635 446 A CB -0.512 18.490 19.000 0.003 0.000 0.810 446 A HN 0.379 nan 8.150 nan 0.000 0.445 447 S N -0.671 114.976 115.700 -0.087 0.000 2.371 447 S HA -0.168 4.304 4.470 0.002 0.000 0.224 447 S C 2.017 176.529 174.600 -0.147 0.000 1.029 447 S CA 1.451 59.579 58.200 -0.119 0.000 0.978 447 S CB -0.315 62.792 63.200 -0.154 0.000 0.833 447 S HN 0.675 nan 8.310 nan 0.000 0.466 448 E N 0.368 120.439 120.200 -0.215 0.000 2.072 448 E HA -0.141 4.210 4.350 0.002 0.000 0.191 448 E C 0.147 176.691 176.600 -0.095 0.000 0.985 448 E CA 0.927 57.199 56.400 -0.213 0.000 0.801 448 E CB -0.158 29.354 29.700 -0.313 0.000 0.750 448 E HN 0.611 nan 8.360 nan 0.000 0.452 449 Q N -0.592 119.179 119.800 -0.047 0.000 2.451 449 Q HA -0.213 4.128 4.340 0.002 0.000 0.305 449 Q C -0.601 175.410 176.000 0.019 0.000 1.345 449 Q CA -0.064 55.735 55.803 -0.006 0.000 0.854 449 Q CB -1.917 26.810 28.738 -0.018 0.000 1.162 449 Q HN 0.430 nan 8.270 nan 0.000 0.440 450 A N 1.426 124.288 122.820 0.069 0.000 2.573 450 A HA 0.116 4.438 4.320 0.002 0.000 0.250 450 A C -0.547 177.075 177.584 0.064 0.000 1.049 450 A CA -0.226 51.889 52.037 0.130 0.000 0.767 450 A CB 0.170 19.391 19.000 0.369 0.000 0.965 450 A HN 0.337 nan 8.150 nan 0.000 0.514 451 P HA 0.043 nan 4.420 nan 0.000 0.240 451 P C 0.271 177.541 177.300 -0.049 0.000 1.190 451 P CA 0.956 64.052 63.100 -0.007 0.000 0.781 451 P CB 0.344 32.043 31.700 -0.002 0.000 0.931 452 T N -0.342 114.175 114.554 -0.061 0.000 3.624 452 T HA 0.253 4.604 4.350 0.002 0.000 0.244 452 T C 0.004 174.412 174.700 -0.487 0.000 1.063 452 T CA -0.363 61.629 62.100 -0.180 0.000 1.252 452 T CB 0.097 68.921 68.868 -0.073 0.000 1.021 452 T HN -0.263 nan 8.240 nan 0.000 0.590 453 V N 1.973 121.557 119.914 -0.550 0.000 2.555 453 V HA 0.571 4.692 4.120 0.002 0.000 0.286 453 V C 1.229 176.579 176.094 -1.240 0.000 1.044 453 V CA -0.069 61.593 62.300 -1.062 0.000 1.026 453 V CB 1.032 32.545 31.823 -0.517 0.000 0.981 453 V HN 0.706 nan 8.190 nan 0.000 0.480 454 G N 2.934 110.512 108.800 -2.036 0.000 2.606 454 G HA2 0.334 4.295 3.960 0.002 0.000 0.262 454 G HA3 0.334 4.295 3.960 0.002 0.000 0.262 454 G C 0.544 175.173 174.900 -0.451 0.000 1.394 454 G CA -0.283 44.225 45.100 -0.987 0.000 1.044 454 G HN 0.687 nan 8.290 nan 0.000 0.553 455 E N -0.488 119.587 120.200 -0.209 0.000 2.072 455 E HA 0.194 4.545 4.350 0.002 0.000 0.191 455 E C 0.867 177.380 176.600 -0.146 0.000 0.985 455 E CA 1.096 57.408 56.400 -0.147 0.000 0.801 455 E CB 0.095 29.715 29.700 -0.133 0.000 0.750 455 E HN 0.441 nan 8.360 nan 0.000 0.452 456 A N 0.200 122.973 122.820 -0.077 0.000 2.589 456 A HA 0.651 4.972 4.320 0.002 0.000 0.296 456 A C -1.518 176.099 177.584 0.056 0.000 1.062 456 A CA -0.401 51.507 52.037 -0.215 0.000 0.686 456 A CB 1.654 20.341 19.000 -0.522 0.000 1.282 456 A HN 0.091 nan 8.150 nan 0.000 0.404 457 A N 1.164 123.953 122.820 -0.051 0.000 2.260 457 A HA 0.603 4.924 4.320 0.002 0.000 0.308 457 A C -0.377 177.088 177.584 -0.198 0.000 1.254 457 A CA -0.400 51.537 52.037 -0.167 0.000 0.874 457 A CB 0.176 19.009 19.000 -0.279 0.000 1.153 457 A HN 1.704 nan 8.150 nan 0.000 0.527 458 L N 4.008 125.032 121.223 -0.331 0.000 2.360 458 L HA 0.522 4.863 4.340 0.002 0.000 0.276 458 L C -0.632 176.072 176.870 -0.277 0.000 1.121 458 L CA 0.489 55.139 54.840 -0.317 0.000 0.845 458 L CB 0.053 41.816 42.059 -0.494 0.000 1.143 458 L HN 0.597 nan 8.230 nan 0.000 0.452 459 L N 5.011 126.221 121.223 -0.022 0.000 2.341 459 L HA 0.551 4.892 4.340 0.002 0.000 0.267 459 L C -0.645 176.411 176.870 0.310 0.000 1.009 459 L CA -0.872 54.027 54.840 0.098 0.000 0.819 459 L CB 1.834 44.048 42.059 0.257 0.000 1.323 459 L HN 0.597 nan 8.230 nan 0.000 0.425 460 H N 0.010 119.210 119.070 0.216 0.000 2.469 460 H HA 0.263 4.821 4.556 0.002 0.000 0.342 460 H C -1.456 174.048 175.328 0.292 0.000 1.115 460 H CA -0.686 55.513 56.048 0.252 0.000 1.204 460 H CB 2.331 32.165 29.762 0.119 0.000 1.492 460 H HN 0.427 nan 8.280 nan 0.000 0.499 461 Y N 3.762 124.208 120.300 0.244 0.000 2.477 461 Y HA 0.265 4.816 4.550 0.003 0.000 0.349 461 Y C -0.988 174.874 175.900 -0.064 0.000 0.977 461 Y CA -0.647 57.355 58.100 -0.164 0.000 1.214 461 Y CB 0.043 38.282 38.460 -0.369 0.000 1.124 461 Y HN 0.302 nan 8.280 nan 0.000 0.521 462 V N 5.771 125.459 119.914 -0.377 0.000 2.483 462 V HA 0.178 4.299 4.120 0.002 0.000 0.295 462 V C -0.403 175.461 176.094 -0.384 0.000 1.035 462 V CA -1.083 61.064 62.300 -0.255 0.000 0.896 462 V CB 1.751 33.514 31.823 -0.100 0.000 0.986 462 V HN 0.592 nan 8.190 nan 0.000 0.447 463 D N 5.702 125.950 120.400 -0.254 0.000 2.325 463 D HA 0.267 4.908 4.640 0.002 0.000 0.251 463 D C -1.573 174.644 176.300 -0.138 0.000 1.196 463 D CA -1.947 51.931 54.000 -0.205 0.000 0.866 463 D CB 1.960 42.683 40.800 -0.128 0.000 1.101 463 D HN 0.185 nan 8.370 nan 0.000 0.476 464 P HA -0.104 nan 4.420 nan 0.000 0.216 464 P C 0.643 177.908 177.300 -0.059 0.000 1.150 464 P CA 0.926 63.974 63.100 -0.087 0.000 0.837 464 P CB 0.391 32.044 31.700 -0.079 0.000 0.786 465 D N -1.103 119.264 120.400 -0.055 0.000 2.103 465 D HA -0.091 4.551 4.640 0.002 0.000 0.199 465 D C 1.930 178.211 176.300 -0.032 0.000 0.978 465 D CA 2.129 56.106 54.000 -0.037 0.000 0.829 465 D CB -0.855 39.925 40.800 -0.033 0.000 0.981 465 D HN 0.285 nan 8.370 nan 0.000 0.464 466 T N -2.916 111.615 114.554 -0.037 0.000 3.054 466 T HA 0.270 4.622 4.350 0.002 0.000 0.259 466 T C 1.757 176.441 174.700 -0.028 0.000 1.092 466 T CA 1.009 63.092 62.100 -0.029 0.000 1.121 466 T CB 0.391 69.243 68.868 -0.028 0.000 0.912 466 T HN 0.233 nan 8.240 nan 0.000 0.489 467 G N 1.845 110.622 108.800 -0.037 0.000 2.168 467 G HA2 -0.323 3.638 3.960 0.002 0.000 0.263 467 G HA3 -0.323 3.638 3.960 0.002 0.000 0.263 467 G C 0.161 175.044 174.900 -0.027 0.000 0.977 467 G CA 0.227 45.310 45.100 -0.029 0.000 0.659 467 G HN 0.855 nan 8.290 nan 0.000 0.533 468 R N 0.500 120.978 120.500 -0.038 0.000 2.489 468 R HA 0.206 4.547 4.340 0.002 0.000 0.287 468 R C 0.199 176.471 176.300 -0.046 0.000 1.053 468 R CA -0.192 55.887 56.100 -0.035 0.000 1.036 468 R CB 0.134 30.415 30.300 -0.031 0.000 0.966 468 R HN 0.194 nan 8.270 nan 0.000 0.432 469 N N 4.925 123.595 118.700 -0.049 0.000 2.399 469 N HA 0.010 4.751 4.740 0.002 0.000 0.259 469 N C 0.591 176.093 175.510 -0.013 0.000 1.160 469 N CA 0.050 53.059 53.050 -0.067 0.000 0.946 469 N CB 0.600 38.940 38.487 -0.244 0.000 1.156 469 N HN 0.651 nan 8.380 nan 0.000 0.489 470 L N 1.833 123.088 121.223 0.053 0.000 2.492 470 L HA 0.347 4.689 4.340 0.002 0.000 0.223 470 L C 1.125 178.139 176.870 0.240 0.000 1.132 470 L CA 0.096 55.018 54.840 0.137 0.000 0.850 470 L CB -0.369 41.794 42.059 0.174 0.000 0.966 470 L HN 0.662 nan 8.230 nan 0.000 0.454 471 G N -0.195 108.781 108.800 0.294 0.000 2.402 471 G HA2 0.158 4.120 3.960 0.002 0.000 0.301 471 G HA3 0.158 4.120 3.960 0.002 0.000 0.301 471 G C -1.414 173.775 174.900 0.481 0.000 1.615 471 G CA -0.797 44.509 45.100 0.342 0.000 0.889 471 G HN -0.052 nan 8.290 nan 0.000 0.647 472 E N 0.285 120.670 120.200 0.309 0.000 2.313 472 E HA 0.584 4.935 4.350 0.002 0.000 0.276 472 E C -0.840 175.969 176.600 0.349 0.000 1.031 472 E CA 0.013 56.654 56.400 0.401 0.000 0.857 472 E CB 1.415 31.283 29.700 0.280 0.000 1.040 472 E HN 0.329 nan 8.360 nan 0.000 0.408 473 F N 0.968 121.076 119.950 0.264 0.000 2.620 473 F HA 0.442 4.971 4.527 0.002 0.000 0.320 473 F C 0.057 175.924 175.800 0.110 0.000 1.069 473 F CA -1.106 57.013 58.000 0.198 0.000 0.953 473 F CB 1.961 41.091 39.000 0.217 0.000 1.322 473 F HN 0.086 nan 8.300 nan 0.000 0.479 474 K N 1.076 121.630 120.400 0.256 0.000 2.270 474 K HA 0.786 5.107 4.320 0.002 0.000 0.255 474 K C -1.248 175.382 176.600 0.051 0.000 0.936 474 K CA -0.813 55.516 56.287 0.071 0.000 0.809 474 K CB 2.139 34.628 32.500 -0.018 0.000 1.131 474 K HN 0.614 nan 8.250 nan 0.000 0.427 475 A N 2.918 125.691 122.820 -0.078 0.000 2.304 475 A HA 0.520 4.842 4.320 0.002 0.000 0.323 475 A C -1.388 176.038 177.584 -0.264 0.000 1.195 475 A CA -0.459 51.531 52.037 -0.079 0.000 0.826 475 A CB 0.241 19.238 19.000 -0.004 0.000 1.184 475 A HN 0.666 nan 8.150 nan 0.000 0.496 476 Y N 2.500 122.535 120.300 -0.441 0.000 2.387 476 Y HA 0.363 4.915 4.550 0.003 0.000 0.330 476 Y C -1.439 174.244 175.900 -0.362 0.000 1.133 476 Y CA -1.680 56.116 58.100 -0.506 0.000 1.152 476 Y CB 1.465 39.309 38.460 -1.026 0.000 1.215 476 Y HN 0.553 nan 8.280 nan 0.000 0.466 477 P HA -0.199 nan 4.420 nan 0.000 0.217 477 P C 0.549 177.855 177.300 0.010 0.000 1.151 477 P CA 1.750 64.829 63.100 -0.035 0.000 0.849 477 P CB 0.300 31.976 31.700 -0.039 0.000 0.787 478 D N -1.919 118.501 120.400 0.034 0.000 2.371 478 D HA 0.084 4.726 4.640 0.002 0.000 0.221 478 D C 1.243 177.645 176.300 0.170 0.000 0.986 478 D CA 1.264 55.347 54.000 0.138 0.000 0.899 478 D CB -0.480 40.485 40.800 0.275 0.000 0.902 478 D HN 0.182 nan 8.370 nan 0.000 0.530 479 G N 0.573 109.419 108.800 0.075 0.000 2.455 479 G HA2 -0.097 3.864 3.960 0.002 0.000 0.169 479 G HA3 -0.097 3.864 3.960 0.002 0.000 0.169 479 G C -0.202 174.840 174.900 0.238 0.000 1.074 479 G CA -0.209 44.977 45.100 0.144 0.000 0.796 479 G HN 0.295 nan 8.290 nan 0.000 0.489 480 F N -1.887 118.154 119.950 0.153 0.000 2.626 480 F HA 0.905 5.434 4.527 0.002 0.000 0.311 480 F C -0.982 174.907 175.800 0.148 0.000 1.088 480 F CA -2.216 55.849 58.000 0.107 0.000 0.949 480 F CB 1.097 40.104 39.000 0.012 0.000 1.322 480 F HN 0.039 nan 8.300 nan 0.000 0.461 481 L N 1.543 122.959 121.223 0.323 0.000 2.330 481 L HA 0.856 5.197 4.340 0.002 0.000 0.271 481 L C 0.035 177.086 176.870 0.302 0.000 1.013 481 L CA -0.213 54.768 54.840 0.235 0.000 0.816 481 L CB 2.367 44.470 42.059 0.074 0.000 1.287 481 L HN 1.020 nan 8.230 nan 0.000 0.435 482 T N -1.486 113.262 114.554 0.323 0.000 2.883 482 T HA 0.835 5.187 4.350 0.002 0.000 0.296 482 T C -0.492 174.260 174.700 0.086 0.000 1.117 482 T CA -0.763 61.464 62.100 0.211 0.000 1.006 482 T CB 1.574 70.585 68.868 0.238 0.000 1.191 482 T HN 0.918 nan 8.240 nan 0.000 0.508 483 C N -0.162 119.064 119.300 -0.123 0.000 3.323 483 C HA 0.888 5.350 4.460 0.002 0.000 0.324 483 C C -0.907 173.981 174.990 -0.170 0.000 1.428 483 C CA -0.870 57.925 59.018 -0.373 0.000 1.368 483 C CB 0.789 27.904 27.740 -1.041 0.000 1.731 483 C HN 0.882 nan 8.230 nan 0.000 0.455 484 V N 2.733 122.561 119.914 -0.144 0.000 2.311 484 V HA 0.446 4.568 4.120 0.002 0.000 0.275 484 V C -2.252 173.801 176.094 -0.068 0.000 1.022 484 V CA -1.006 61.261 62.300 -0.055 0.000 0.830 484 V CB 1.125 32.955 31.823 0.011 0.000 1.012 484 V HN 0.818 nan 8.190 nan 0.000 0.452 485 P HA 0.150 nan 4.420 nan 0.000 0.275 485 P C -0.286 177.008 177.300 -0.009 0.000 1.227 485 P CA -0.400 62.682 63.100 -0.030 0.000 0.781 485 P CB 0.474 32.165 31.700 -0.016 0.000 0.906 486 N N 2.723 121.423 118.700 -0.001 0.000 2.739 486 N HA 0.203 4.944 4.740 0.002 0.000 0.266 486 N C 1.043 176.558 175.510 0.009 0.000 1.168 486 N CA 0.927 53.981 53.050 0.007 0.000 1.055 486 N CB -1.027 37.466 38.487 0.011 0.000 1.393 486 N HN 0.679 nan 8.380 nan 0.000 0.514 487 G N 2.633 111.437 108.800 0.007 0.000 2.566 487 G HA2 -0.270 3.691 3.960 0.002 0.000 0.280 487 G HA3 -0.270 3.691 3.960 0.002 0.000 0.280 487 G C 0.029 174.934 174.900 0.008 0.000 1.225 487 G CA 0.194 45.298 45.100 0.007 0.000 0.966 487 G HN 0.837 nan 8.290 nan 0.000 0.560 488 A N -0.810 122.015 122.820 0.009 0.000 3.213 488 A HA 0.725 5.047 4.320 0.002 0.000 0.308 488 A C 1.069 178.663 177.584 0.016 0.000 1.177 488 A CA 1.116 53.160 52.037 0.012 0.000 1.010 488 A CB 0.066 19.071 19.000 0.009 0.000 1.092 488 A HN 1.394 nan 8.150 nan 0.000 0.583 489 S N -0.614 115.096 115.700 0.018 0.000 2.653 489 S HA 0.175 4.646 4.470 0.002 0.000 0.259 489 S C 0.629 175.245 174.600 0.027 0.000 1.076 489 S CA 0.465 58.678 58.200 0.021 0.000 1.051 489 S CB 0.384 63.594 63.200 0.018 0.000 0.994 489 S HN 0.933 nan 8.310 nan 0.000 0.552 490 S N 0.441 116.157 115.700 0.027 0.000 2.536 490 S HA 0.897 5.369 4.470 0.002 0.000 0.287 490 S C -0.317 174.300 174.600 0.029 0.000 1.101 490 S CA -0.215 58.005 58.200 0.034 0.000 0.950 490 S CB 2.076 65.296 63.200 0.033 0.000 1.056 490 S HN 0.663 nan 8.310 nan 0.000 0.481 491 G N 1.843 110.668 108.800 0.042 0.000 2.313 491 G HA2 0.451 4.412 3.960 0.002 0.000 0.296 491 G HA3 0.451 4.412 3.960 0.002 0.000 0.296 491 G C -2.994 171.948 174.900 0.070 0.000 1.356 491 G CA -0.569 44.552 45.100 0.034 0.000 0.833 491 G HN 0.428 nan 8.290 nan 0.000 0.552 492 P HA -0.188 nan 4.420 nan 0.000 0.215 492 P C 1.740 179.087 177.300 0.079 0.000 1.163 492 P CA 2.118 65.280 63.100 0.103 0.000 0.894 492 P CB 0.130 31.882 31.700 0.088 0.000 0.791 493 Q N -0.761 119.083 119.800 0.074 0.000 2.226 493 Q HA -0.229 4.113 4.340 0.002 0.000 0.204 493 Q C 1.749 177.791 176.000 0.070 0.000 0.975 493 Q CA 1.388 57.234 55.803 0.072 0.000 0.866 493 Q CB -0.283 28.497 28.738 0.070 0.000 0.915 493 Q HN 0.200 nan 8.270 nan 0.000 0.440 494 Q N -0.139 119.703 119.800 0.071 0.000 2.451 494 Q HA 0.193 4.535 4.340 0.002 0.000 0.206 494 Q C -0.216 175.838 176.000 0.090 0.000 0.947 494 Q CA 0.208 56.053 55.803 0.071 0.000 0.937 494 Q CB 0.393 29.168 28.738 0.061 0.000 1.025 494 Q HN 0.315 nan 8.270 nan 0.000 0.511 495 L N 2.486 123.774 121.223 0.109 0.000 2.395 495 L HA 0.276 4.617 4.340 0.002 0.000 0.269 495 L C -1.862 175.103 176.870 0.159 0.000 1.133 495 L CA -2.060 52.874 54.840 0.157 0.000 0.812 495 L CB 0.364 42.529 42.059 0.177 0.000 1.125 495 L HN 0.054 nan 8.230 nan 0.000 0.452 496 P HA 0.001 nan 4.420 nan 0.000 0.272 496 P C 0.136 177.565 177.300 0.216 0.000 1.230 496 P CA -0.232 62.958 63.100 0.149 0.000 0.788 496 P CB 1.211 32.971 31.700 0.100 0.000 0.949 497 I N 1.257 121.921 120.570 0.156 0.000 3.928 497 I HA 0.022 4.193 4.170 0.002 0.000 0.335 497 I C 1.071 177.277 176.117 0.150 0.000 1.325 497 I CA 0.165 61.571 61.300 0.178 0.000 1.107 497 I CB -0.896 37.180 38.000 0.126 0.000 1.014 497 I HN 0.245 nan 8.210 nan 0.000 0.400 498 N N -0.441 118.310 118.700 0.085 0.000 2.276 498 N HA 0.172 4.914 4.740 0.002 0.000 0.212 498 N C 0.668 176.121 175.510 -0.096 0.000 1.127 498 N CA 0.087 53.142 53.050 0.009 0.000 0.834 498 N CB -0.363 38.120 38.487 -0.007 0.000 1.014 498 N HN 0.182 nan 8.380 nan 0.000 0.491 499 G N -0.296 108.383 108.800 -0.202 0.000 2.547 499 G HA2 0.529 4.491 3.960 0.002 0.000 0.291 499 G HA3 0.529 4.491 3.960 0.002 0.000 0.291 499 G C -1.028 173.602 174.900 -0.450 0.000 1.211 499 G CA -0.434 44.240 45.100 -0.710 0.000 0.950 499 G HN 0.055 nan 8.290 nan 0.000 0.504 500 V N 0.197 119.804 119.914 -0.512 0.000 2.588 500 V HA 0.380 4.502 4.120 0.002 0.000 0.304 500 V C -1.008 174.989 176.094 -0.162 0.000 1.042 500 V CA -0.678 61.507 62.300 -0.191 0.000 0.877 500 V CB 1.555 33.309 31.823 -0.115 0.000 0.996 500 V HN 0.521 nan 8.190 nan 0.000 0.425 501 F N 3.559 123.621 119.950 0.186 0.000 2.438 501 F HA 0.515 5.043 4.527 0.003 0.000 0.356 501 F C 0.298 176.134 175.800 0.060 0.000 1.099 501 F CA -0.237 57.865 58.000 0.170 0.000 1.185 501 F CB 1.379 40.510 39.000 0.219 0.000 1.115 501 F HN 0.149 nan 8.300 nan 0.000 0.526 502 V N 5.329 125.395 119.914 0.252 0.000 2.487 502 V HA 0.216 4.337 4.120 0.002 0.000 0.298 502 V C -0.431 175.722 176.094 0.098 0.000 1.028 502 V CA -1.152 61.219 62.300 0.118 0.000 0.860 502 V CB 1.482 33.336 31.823 0.050 0.000 0.991 502 V HN 0.508 nan 8.190 nan 0.000 0.427 503 F N 4.897 124.812 119.950 -0.058 0.000 2.578 503 F HA 0.275 4.803 4.527 0.003 0.000 0.381 503 F C 0.841 176.522 175.800 -0.199 0.000 1.069 503 F CA 0.525 58.453 58.000 -0.120 0.000 1.231 503 F CB 1.016 39.977 39.000 -0.064 0.000 1.086 503 F HN 0.292 nan 8.300 nan 0.000 0.564 504 V N 3.460 122.767 119.914 -1.012 0.000 2.599 504 V HA 0.185 4.306 4.120 0.002 0.000 0.237 504 V C 0.326 175.681 176.094 -1.231 0.000 1.081 504 V CA 1.146 62.894 62.300 -0.922 0.000 1.107 504 V CB 0.043 31.391 31.823 -0.791 0.000 0.808 504 V HN 0.888 nan 8.190 nan 0.000 0.486 505 S N -2.760 112.029 115.700 -1.519 0.000 2.615 505 S HA 0.421 4.893 4.470 0.002 0.000 0.268 505 S C -1.923 172.207 174.600 -0.783 0.000 1.146 505 S CA -0.994 56.552 58.200 -1.089 0.000 0.818 505 S CB 0.483 63.403 63.200 -0.467 0.000 1.111 505 S HN 0.219 nan 8.310 nan 0.000 0.465 506 W N 1.583 122.840 121.300 -0.071 0.000 2.287 506 W HA 0.560 5.221 4.660 0.002 0.000 0.313 506 W C 0.431 176.864 176.519 -0.143 0.000 1.267 506 W CA -0.268 57.056 57.345 -0.036 0.000 1.201 506 W CB 1.261 30.730 29.460 0.017 0.000 1.196 506 W HN 0.717 nan 8.180 nan 0.000 0.536 507 V N 0.240 120.192 119.914 0.062 0.000 3.126 507 V HA 0.678 4.800 4.120 0.002 0.000 0.314 507 V C 0.208 176.319 176.094 0.028 0.000 1.138 507 V CA -1.356 60.919 62.300 -0.040 0.000 1.034 507 V CB 1.059 32.666 31.823 -0.360 0.000 1.075 507 V HN 0.537 nan 8.190 nan 0.000 0.442 508 S N 0.635 116.383 115.700 0.080 0.000 2.584 508 S HA 0.238 4.709 4.470 0.002 0.000 0.270 508 S C 1.068 175.657 174.600 -0.018 0.000 1.346 508 S CA 0.497 58.711 58.200 0.023 0.000 1.018 508 S CB 0.643 63.886 63.200 0.072 0.000 0.899 508 S HN 1.049 nan 8.310 nan 0.000 0.542 509 R N 0.188 120.562 120.500 -0.209 0.000 2.117 509 R HA -0.107 4.235 4.340 0.002 0.000 0.243 509 R C 0.646 176.992 176.300 0.076 0.000 1.143 509 R CA 1.743 57.718 56.100 -0.209 0.000 0.968 509 R CB -0.401 29.612 30.300 -0.478 0.000 0.863 509 R HN 0.769 nan 8.270 nan 0.000 0.444 510 F N -0.903 119.222 119.950 0.292 0.000 2.692 510 F HA 0.137 4.666 4.527 0.002 0.000 0.303 510 F C 0.098 175.960 175.800 0.103 0.000 1.114 510 F CA -1.099 56.999 58.000 0.164 0.000 1.361 510 F CB -0.838 38.120 39.000 -0.070 0.000 1.063 510 F HN -0.057 nan 8.300 nan 0.000 0.550 511 Y N 2.557 122.992 120.300 0.225 0.000 2.802 511 Y HA 0.057 4.609 4.550 0.002 0.000 0.333 511 Y C 0.711 176.741 175.900 0.216 0.000 1.244 511 Y CA -0.348 57.847 58.100 0.159 0.000 1.558 511 Y CB 0.175 38.698 38.460 0.106 0.000 1.233 511 Y HN 0.065 nan 8.280 nan 0.000 0.547 512 Q N 5.921 125.561 119.800 -0.267 0.000 2.294 512 Q HA 0.366 4.708 4.340 0.002 0.000 0.257 512 Q C -1.333 174.605 176.000 -0.103 0.000 0.955 512 Q CA -0.174 55.581 55.803 -0.081 0.000 0.936 512 Q CB 0.494 29.150 28.738 -0.137 0.000 1.188 512 Q HN 0.794 nan 8.270 nan 0.000 0.420 513 L N 3.208 124.532 121.223 0.169 0.000 2.395 513 L HA 0.317 4.659 4.340 0.002 0.000 0.269 513 L C 0.593 177.521 176.870 0.098 0.000 1.133 513 L CA -0.581 54.380 54.840 0.201 0.000 0.812 513 L CB 0.617 42.799 42.059 0.204 0.000 1.125 513 L HN 0.457 nan 8.230 nan 0.000 0.452 514 K N 3.623 124.082 120.400 0.098 0.000 2.368 514 K HA 0.216 4.538 4.320 0.002 0.000 0.282 514 K C -2.349 174.275 176.600 0.040 0.000 1.035 514 K CA -1.485 54.836 56.287 0.056 0.000 0.973 514 K CB 0.932 33.467 32.500 0.058 0.000 0.957 514 K HN 0.181 nan 8.250 nan 0.000 0.474 515 P HA -0.090 nan 4.420 nan 0.000 0.264 515 P C -0.106 177.195 177.300 0.002 0.000 1.179 515 P CA -0.150 62.953 63.100 0.005 0.000 0.763 515 P CB 0.390 32.096 31.700 0.010 0.000 0.806 516 V N 0.000 119.900 119.914 -0.024 0.000 2.409 516 V HA 0.000 4.121 4.120 0.002 0.000 0.244 516 V CA 0.000 62.302 62.300 0.003 0.000 1.235 516 V CB 0.000 31.816 31.823 -0.013 0.000 1.184 516 V HN 0.000 nan 8.190 nan 0.000 0.556