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 2zl5_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 PTIGEAALLH 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 0.000 175.534 175.800 -0.443 0.000 0.967 231 F CA 0.000 57.710 58.000 -0.483 0.000 1.383 231 F CB 0.000 38.397 39.000 -1.005 0.000 1.145 232 T N 3.675 117.633 114.554 -0.993 0.000 2.903 232 T HA 0.824 5.173 4.350 -0.002 0.000 0.299 232 T C -1.354 172.889 174.700 -0.761 0.000 1.093 232 T CA -0.853 60.893 62.100 -0.591 0.000 1.002 232 T CB 1.935 70.683 68.868 -0.200 0.000 1.127 232 T HN 0.700 nan 8.240 nan 0.000 0.488 233 L N 1.303 122.195 121.223 -0.551 0.000 2.332 233 L HA 0.603 4.942 4.340 -0.002 0.000 0.269 233 L C -2.357 173.955 176.870 -0.931 0.000 1.016 233 L CA -2.942 51.431 54.840 -0.778 0.000 0.809 233 L CB 1.643 43.395 42.059 -0.512 0.000 1.280 233 L HN 0.452 nan 8.230 nan 0.000 0.447 234 P HA -0.043 nan 4.420 nan 0.000 0.262 234 P C -0.800 176.291 177.300 -0.348 0.000 1.182 234 P CA 0.072 62.726 63.100 -0.744 0.000 0.761 234 P CB 0.260 31.639 31.700 -0.535 0.000 0.795 235 N N 4.051 122.626 118.700 -0.209 0.000 3.245 235 N HA 0.176 4.916 4.740 -0.002 0.000 0.296 235 N C -1.269 174.204 175.510 -0.062 0.000 1.254 235 N CA 0.179 53.166 53.050 -0.105 0.000 1.190 235 N CB -0.876 37.565 38.487 -0.076 0.000 1.460 235 N HN 0.296 nan 8.380 nan 0.000 0.538 236 L N 1.765 122.966 121.223 -0.037 0.000 2.455 236 L HA 0.567 4.906 4.340 -0.002 0.000 0.264 236 L C -2.326 174.566 176.870 0.037 0.000 0.968 236 L CA -2.033 52.808 54.840 0.002 0.000 0.827 236 L CB 2.868 44.936 42.059 0.015 0.000 1.317 236 L HN 0.162 nan 8.230 nan 0.000 0.407 237 P HA 0.146 nan 4.420 nan 0.000 0.271 237 P C 0.764 178.110 177.300 0.077 0.000 1.216 237 P CA -0.313 62.803 63.100 0.027 0.000 0.776 237 P CB 1.157 32.858 31.700 0.001 0.000 0.881 238 L N 1.921 123.218 121.223 0.123 0.000 2.079 238 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 238 L C 2.369 179.301 176.870 0.103 0.000 1.081 238 L CA 2.280 57.206 54.840 0.144 0.000 0.752 238 L CB -0.961 41.244 42.059 0.243 0.000 0.896 238 L HN 0.461 nan 8.230 nan 0.000 0.433 239 S N -1.364 114.392 115.700 0.093 0.000 2.555 239 S HA -0.087 4.382 4.470 -0.002 0.000 0.230 239 S C 1.829 176.459 174.600 0.050 0.000 0.978 239 S CA 0.724 58.967 58.200 0.072 0.000 0.934 239 S CB -0.324 62.915 63.200 0.064 0.000 0.766 239 S HN 0.524 nan 8.310 nan 0.000 0.533 240 S N 0.470 116.198 115.700 0.046 0.000 2.575 240 S HA 0.386 4.855 4.470 -0.002 0.000 0.215 240 S C 0.477 175.097 174.600 0.033 0.000 0.966 240 S CA -0.647 57.574 58.200 0.034 0.000 0.911 240 S CB -0.432 62.785 63.200 0.029 0.000 0.780 240 S HN 0.475 nan 8.310 nan 0.000 0.514 241 L N 0.598 121.842 121.223 0.035 0.000 2.397 241 L HA 0.629 4.968 4.340 -0.002 0.000 0.266 241 L C 0.381 177.256 176.870 0.009 0.000 1.040 241 L CA -0.874 53.978 54.840 0.020 0.000 0.800 241 L CB 1.403 43.463 42.059 0.002 0.000 1.324 241 L HN 0.103 nan 8.230 nan 0.000 0.469 242 S N -0.121 115.575 115.700 -0.006 0.000 2.537 242 S HA 0.288 4.757 4.470 -0.002 0.000 0.301 242 S C -0.342 174.245 174.600 -0.022 0.000 1.092 242 S CA -0.731 57.466 58.200 -0.005 0.000 1.048 242 S CB 1.207 64.407 63.200 0.000 0.000 1.053 242 S HN 0.587 nan 8.310 nan 0.000 0.501 243 N N 1.108 119.803 118.700 -0.009 0.000 2.374 243 N HA -0.029 4.710 4.740 -0.002 0.000 0.241 243 N C 0.833 176.328 175.510 -0.025 0.000 1.262 243 N CA 0.618 53.660 53.050 -0.013 0.000 0.880 243 N CB 0.795 39.266 38.487 -0.028 0.000 1.105 243 N HN 0.707 nan 8.380 nan 0.000 0.438 244 S N 1.834 117.521 115.700 -0.021 0.000 2.539 244 S HA 0.236 4.705 4.470 -0.002 0.000 0.221 244 S C 1.051 175.630 174.600 -0.035 0.000 0.987 244 S CA -0.264 57.930 58.200 -0.011 0.000 0.929 244 S CB 0.387 63.600 63.200 0.022 0.000 0.832 244 S HN 0.578 nan 8.310 nan 0.000 0.492 245 R N 0.837 121.285 120.500 -0.088 0.000 2.365 245 R HA 0.603 4.942 4.340 -0.002 0.000 0.223 245 R C 0.212 176.413 176.300 -0.165 0.000 0.899 245 R CA 0.543 56.556 56.100 -0.145 0.000 1.059 245 R CB 0.894 31.043 30.300 -0.253 0.000 1.086 245 R HN 0.425 nan 8.270 nan 0.000 0.522 246 A N 1.204 123.948 122.820 -0.126 0.000 2.599 246 A HA 0.375 4.694 4.320 -0.002 0.000 0.294 246 A C -2.753 174.789 177.584 -0.071 0.000 1.055 246 A CA -1.293 50.670 52.037 -0.124 0.000 0.683 246 A CB 1.289 20.201 19.000 -0.147 0.000 1.278 246 A HN -0.140 nan 8.150 nan 0.000 0.412 247 P HA 0.381 nan 4.420 nan 0.000 0.230 247 P C -1.050 176.240 177.300 -0.016 0.000 1.791 247 P CA 0.423 63.507 63.100 -0.026 0.000 1.020 247 P CB -0.558 31.131 31.700 -0.018 0.000 1.977 248 L N 2.918 124.132 121.223 -0.016 0.000 2.381 248 L HA 0.525 4.864 4.340 -0.002 0.000 0.268 248 L C -2.450 174.423 176.870 0.005 0.000 0.997 248 L CA -3.101 51.736 54.840 -0.005 0.000 0.818 248 L CB 2.558 44.611 42.059 -0.010 0.000 1.310 248 L HN -0.118 nan 8.230 nan 0.000 0.416 249 P HA 0.053 nan 4.420 nan 0.000 0.267 249 P C -0.587 176.734 177.300 0.034 0.000 1.200 249 P CA -0.207 62.907 63.100 0.023 0.000 0.772 249 P CB 0.349 32.064 31.700 0.024 0.000 0.855 250 I N 2.258 122.856 120.570 0.047 0.000 2.533 250 I HA -0.023 4.146 4.170 -0.002 0.000 0.284 250 I C 1.437 177.603 176.117 0.082 0.000 1.109 250 I CA 0.856 62.204 61.300 0.081 0.000 1.412 250 I CB 0.213 38.277 38.000 0.108 0.000 1.396 250 I HN 0.446 nan 8.210 nan 0.000 0.543 251 S N 3.106 118.856 115.700 0.083 0.000 2.524 251 S HA 0.224 4.693 4.470 -0.002 0.000 0.222 251 S C 0.478 175.129 174.600 0.085 0.000 1.040 251 S CA 0.073 58.316 58.200 0.072 0.000 0.915 251 S CB 0.367 63.600 63.200 0.054 0.000 0.831 251 S HN 0.724 nan 8.310 nan 0.000 0.492 252 S N 0.027 115.789 115.700 0.103 0.000 2.636 252 S HA 0.665 5.134 4.470 -0.002 0.000 0.266 252 S C -1.199 173.463 174.600 0.104 0.000 1.147 252 S CA -1.056 57.205 58.200 0.100 0.000 0.815 252 S CB 0.769 64.020 63.200 0.084 0.000 1.119 252 S HN 0.203 nan 8.310 nan 0.000 0.470 253 M N 0.659 120.296 119.600 0.061 0.000 2.528 253 M HA 0.755 5.234 4.480 -0.002 0.000 0.318 253 M C 0.401 176.738 176.300 0.061 0.000 1.195 253 M CA -0.240 55.050 55.300 -0.016 0.000 1.000 253 M CB 1.997 34.535 32.600 -0.103 0.000 1.615 253 M HN 1.119 nan 8.290 nan 0.000 0.469 254 G N 1.010 109.873 108.800 0.106 0.000 2.649 254 G HA2 0.717 4.676 3.960 -0.002 0.000 0.290 254 G HA3 0.717 4.676 3.960 -0.002 0.000 0.290 254 G C -1.674 173.415 174.900 0.316 0.000 1.426 254 G CA -0.833 44.390 45.100 0.206 0.000 0.794 254 G HN 0.853 nan 8.290 nan 0.000 0.483 255 I N -1.488 119.251 120.570 0.281 0.000 2.982 255 I HA 0.818 4.987 4.170 -0.002 0.000 0.312 255 I C 0.450 176.645 176.117 0.130 0.000 1.041 255 I CA -0.972 60.505 61.300 0.296 0.000 1.053 255 I CB 2.240 40.323 38.000 0.138 0.000 1.248 255 I HN 0.570 nan 8.210 nan 0.000 0.471 256 S N 1.868 117.487 115.700 -0.135 0.000 2.617 256 S HA 0.552 5.021 4.470 -0.002 0.000 0.269 256 S C -2.399 171.868 174.600 -0.555 0.000 1.292 256 S CA -0.940 56.708 58.200 -0.921 0.000 1.010 256 S CB 0.212 62.744 63.200 -1.114 0.000 0.944 256 S HN 0.558 nan 8.310 nan 0.000 0.536 257 P HA 0.182 nan 4.420 nan 0.000 0.270 257 P C 0.169 177.299 177.300 -0.283 0.000 1.227 257 P CA -0.311 62.583 63.100 -0.345 0.000 0.788 257 P CB 0.295 31.803 31.700 -0.319 0.000 0.926 258 D N 0.523 120.825 120.400 -0.163 0.000 2.310 258 D HA -0.118 4.521 4.640 -0.002 0.000 0.212 258 D C 1.159 177.385 176.300 -0.123 0.000 0.965 258 D CA 0.965 54.891 54.000 -0.123 0.000 0.879 258 D CB -0.365 40.390 40.800 -0.075 0.000 0.921 258 D HN 0.470 nan 8.370 nan 0.000 0.510 259 N N 0.436 119.054 118.700 -0.135 0.000 2.398 259 N HA -0.061 4.678 4.740 -0.002 0.000 0.188 259 N C -0.180 175.245 175.510 -0.142 0.000 1.122 259 N CA 0.086 53.071 53.050 -0.109 0.000 0.866 259 N CB 0.248 38.691 38.487 -0.073 0.000 0.970 259 N HN -0.113 nan 8.380 nan 0.000 0.462 260 V N 1.647 121.419 119.914 -0.236 0.000 2.378 260 V HA 0.250 4.369 4.120 -0.002 0.000 0.288 260 V C 0.195 176.150 176.094 -0.231 0.000 1.016 260 V CA -0.604 61.528 62.300 -0.280 0.000 0.840 260 V CB 1.765 33.248 31.823 -0.566 0.000 0.994 260 V HN 0.059 nan 8.190 nan 0.000 0.431 261 Q N 2.182 121.893 119.800 -0.149 0.000 2.339 261 Q HA 0.229 4.568 4.340 -0.002 0.000 0.193 261 Q C 1.193 177.103 176.000 -0.150 0.000 0.998 261 Q CA 0.663 56.403 55.803 -0.105 0.000 0.847 261 Q CB -0.213 28.507 28.738 -0.030 0.000 0.988 261 Q HN 0.799 nan 8.270 nan 0.000 0.558 262 S N 1.057 116.620 115.700 -0.229 0.000 2.632 262 S HA 0.534 5.003 4.470 -0.002 0.000 0.267 262 S C 0.334 174.740 174.600 -0.324 0.000 1.276 262 S CA -0.566 57.361 58.200 -0.455 0.000 0.998 262 S CB 1.261 63.855 63.200 -1.010 0.000 0.953 262 S HN 0.211 nan 8.310 nan 0.000 0.547 263 V N -1.035 118.648 119.914 -0.385 0.000 3.040 263 V HA 0.663 4.782 4.120 -0.002 0.000 0.312 263 V C -0.459 175.389 176.094 -0.410 0.000 1.115 263 V CA -0.846 61.203 62.300 -0.419 0.000 0.998 263 V CB 1.551 32.918 31.823 -0.760 0.000 1.042 263 V HN 1.035 nan 8.190 nan 0.000 0.433 264 Q N 0.935 120.566 119.800 -0.281 0.000 2.139 264 Q HA 0.423 4.762 4.340 -0.002 0.000 0.301 264 Q C -1.080 175.003 176.000 0.138 0.000 0.874 264 Q CA -0.521 55.239 55.803 -0.072 0.000 1.116 264 Q CB 0.316 29.058 28.738 0.006 0.000 1.278 264 Q HN 0.739 nan 8.270 nan 0.000 0.426 265 F N 1.008 121.032 119.950 0.123 0.000 2.629 265 F HA -0.072 4.455 4.527 -0.001 0.000 0.369 265 F C 1.550 177.432 175.800 0.137 0.000 1.125 265 F CA 0.435 58.517 58.000 0.135 0.000 1.330 265 F CB 0.462 39.543 39.000 0.135 0.000 1.071 265 F HN 0.274 nan 8.300 nan 0.000 0.595 266 Q N 0.662 120.674 119.800 0.354 0.000 2.392 266 Q HA 0.105 4.444 4.340 -0.002 0.000 0.219 266 Q C 0.091 176.205 176.000 0.191 0.000 0.895 266 Q CA 0.425 56.367 55.803 0.233 0.000 0.929 266 Q CB 0.075 28.935 28.738 0.203 0.000 1.077 266 Q HN 0.546 nan 8.270 nan 0.000 0.532 267 N N -0.067 118.746 118.700 0.187 0.000 2.489 267 N HA 0.350 5.089 4.740 -0.002 0.000 0.284 267 N C 0.490 176.089 175.510 0.148 0.000 1.158 267 N CA 0.636 53.762 53.050 0.127 0.000 0.965 267 N CB 1.281 39.806 38.487 0.064 0.000 1.195 267 N HN 0.210 nan 8.380 nan 0.000 0.506 268 G N 0.643 109.514 108.800 0.119 0.000 2.198 268 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.257 268 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.257 268 G C -0.462 174.553 174.900 0.192 0.000 1.042 268 G CA -0.097 45.088 45.100 0.141 0.000 0.791 268 G HN 0.409 nan 8.290 nan 0.000 0.502 269 R N -0.485 120.118 120.500 0.170 0.000 2.337 269 R HA 0.632 4.971 4.340 -0.002 0.000 0.319 269 R C -0.577 175.809 176.300 0.143 0.000 0.954 269 R CA -0.371 55.835 56.100 0.176 0.000 0.840 269 R CB 0.943 31.345 30.300 0.171 0.000 1.164 269 R HN 0.505 nan 8.270 nan 0.000 0.472 270 C N 2.474 121.865 119.300 0.152 0.000 2.701 270 C HA 0.491 4.950 4.460 -0.002 0.000 0.336 270 C C 0.557 175.633 174.990 0.143 0.000 1.123 270 C CA -0.300 58.797 59.018 0.131 0.000 1.326 270 C CB 1.445 29.258 27.740 0.121 0.000 1.833 270 C HN 0.993 nan 8.230 nan 0.000 0.473 271 T N 3.090 117.717 114.554 0.123 0.000 2.788 271 T HA 0.308 4.657 4.350 -0.002 0.000 0.287 271 T C 1.332 176.112 174.700 0.132 0.000 1.007 271 T CA -0.554 61.617 62.100 0.117 0.000 1.005 271 T CB 0.585 69.505 68.868 0.088 0.000 1.012 271 T HN 0.674 nan 8.240 nan 0.000 0.530 272 L N 0.720 122.020 121.223 0.128 0.000 2.275 272 L HA -0.005 4.334 4.340 -0.002 0.000 0.215 272 L C 2.158 179.173 176.870 0.242 0.000 1.119 272 L CA 1.422 56.388 54.840 0.211 0.000 0.790 272 L CB -0.635 41.498 42.059 0.122 0.000 0.919 272 L HN 0.823 nan 8.230 nan 0.000 0.443 273 D N -0.568 119.906 120.400 0.123 0.000 2.340 273 D HA 0.039 4.678 4.640 -0.002 0.000 0.220 273 D C 1.324 177.668 176.300 0.074 0.000 1.039 273 D CA 0.715 54.772 54.000 0.095 0.000 0.866 273 D CB 0.260 41.077 40.800 0.028 0.000 0.913 273 D HN 0.223 nan 8.370 nan 0.000 0.523 274 G N 0.570 109.420 108.800 0.084 0.000 2.134 274 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.209 274 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.209 274 G C 0.075 175.004 174.900 0.048 0.000 0.993 274 G CA -0.170 44.965 45.100 0.057 0.000 0.669 274 G HN 0.554 nan 8.290 nan 0.000 0.519 275 R N 0.770 121.304 120.500 0.057 0.000 2.210 275 R HA 0.556 4.895 4.340 -0.002 0.000 0.338 275 R C 0.595 176.934 176.300 0.064 0.000 1.062 275 R CA -0.650 55.481 56.100 0.052 0.000 0.902 275 R CB 0.057 30.388 30.300 0.051 0.000 1.050 275 R HN 0.268 nan 8.270 nan 0.000 0.461 276 L N 4.662 125.919 121.223 0.055 0.000 2.426 276 L HA 0.290 4.629 4.340 -0.002 0.000 0.271 276 L C -0.191 176.720 176.870 0.069 0.000 1.169 276 L CA -0.439 54.438 54.840 0.062 0.000 0.836 276 L CB 1.250 43.336 42.059 0.046 0.000 1.112 276 L HN 0.356 nan 8.230 nan 0.000 0.465 277 V N 1.549 121.513 119.914 0.083 0.000 2.914 277 V HA 0.804 4.923 4.120 -0.002 0.000 0.314 277 V C 0.632 176.780 176.094 0.091 0.000 1.084 277 V CA 0.223 62.576 62.300 0.088 0.000 0.963 277 V CB 1.457 33.343 31.823 0.105 0.000 1.025 277 V HN 1.066 nan 8.190 nan 0.000 0.432 278 G N 3.319 112.169 108.800 0.083 0.000 2.550 278 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.277 278 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.277 278 G C 0.722 175.662 174.900 0.067 0.000 1.190 278 G CA 0.661 45.806 45.100 0.074 0.000 0.971 278 G HN 1.585 nan 8.290 nan 0.000 0.559 279 T N -1.715 112.882 114.554 0.071 0.000 3.163 279 T HA 0.437 4.786 4.350 -0.002 0.000 0.252 279 T C 0.940 175.689 174.700 0.082 0.000 1.056 279 T CA 1.165 63.309 62.100 0.074 0.000 0.947 279 T CB -0.102 68.819 68.868 0.089 0.000 1.016 279 T HN 0.815 nan 8.240 nan 0.000 0.554 280 T N 5.810 120.412 114.554 0.080 0.000 2.867 280 T HA 0.267 4.616 4.350 -0.002 0.000 0.297 280 T C -2.168 172.556 174.700 0.039 0.000 0.989 280 T CA -0.616 61.525 62.100 0.069 0.000 1.159 280 T CB 0.715 69.631 68.868 0.080 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 0.848 178.106 177.300 -0.070 0.000 1.278 281 P CA -0.643 62.420 63.100 -0.062 0.000 0.834 281 P CB 1.201 32.836 31.700 -0.107 0.000 1.150 282 V N -0.319 119.522 119.914 -0.123 0.000 2.407 282 V HA -0.108 4.011 4.120 -0.002 0.000 0.248 282 V C 1.532 177.586 176.094 -0.067 0.000 1.055 282 V CA 2.018 64.270 62.300 -0.080 0.000 1.049 282 V CB -0.581 31.188 31.823 -0.091 0.000 0.662 282 V HN 0.685 nan 8.190 nan 0.000 0.455 283 S N -1.296 114.332 115.700 -0.121 0.000 2.501 283 S HA 0.383 4.852 4.470 -0.002 0.000 0.301 283 S C 0.334 174.952 174.600 0.030 0.000 1.096 283 S CA -0.702 57.478 58.200 -0.033 0.000 1.063 283 S CB 1.696 64.890 63.200 -0.010 0.000 1.042 283 S HN 0.166 nan 8.310 nan 0.000 0.494 284 L N 4.932 126.183 121.223 0.047 0.000 2.261 284 L HA -0.030 4.309 4.340 -0.002 0.000 0.216 284 L C 2.431 179.355 176.870 0.089 0.000 1.114 284 L CA 2.287 57.160 54.840 0.054 0.000 0.777 284 L CB -0.723 41.356 42.059 0.034 0.000 0.910 284 L HN 0.892 nan 8.230 nan 0.000 0.440 285 S N -2.455 113.330 115.700 0.141 0.000 2.500 285 S HA -0.184 4.285 4.470 -0.002 0.000 0.239 285 S C 1.486 176.189 174.600 0.170 0.000 0.989 285 S CA 1.175 59.467 58.200 0.153 0.000 0.951 285 S CB -0.697 62.602 63.200 0.165 0.000 0.759 285 S HN 0.611 nan 8.310 nan 0.000 0.523 286 H N -0.153 118.925 119.070 0.014 0.000 2.622 286 H HA 0.475 5.030 4.556 -0.002 0.000 0.269 286 H C -0.018 175.305 175.328 -0.007 0.000 0.977 286 H CA -0.416 55.640 56.048 0.013 0.000 1.179 286 H CB 0.192 29.968 29.762 0.023 0.000 1.458 286 H HN 0.219 nan 8.280 nan 0.000 0.531 287 V N 1.239 121.211 119.914 0.096 0.000 2.488 287 V HA 0.351 4.470 4.120 -0.002 0.000 0.277 287 V C 0.801 176.860 176.094 -0.059 0.000 1.046 287 V CA 0.156 62.467 62.300 0.018 0.000 0.986 287 V CB 0.441 32.265 31.823 0.002 0.000 0.989 287 V HN 0.608 nan 8.190 nan 0.000 0.475 288 A N 4.294 127.043 122.820 -0.119 0.000 2.846 288 A HA -0.189 4.130 4.320 -0.002 0.000 0.287 288 A C 0.314 177.747 177.584 -0.251 0.000 1.469 288 A CA 1.185 53.067 52.037 -0.259 0.000 0.757 288 A CB -1.775 17.048 19.000 -0.295 0.000 1.033 288 A HN 0.738 nan 8.150 nan 0.000 0.516 289 K N -0.628 119.672 120.400 -0.166 0.000 2.340 289 K HA 0.843 5.162 4.320 -0.002 0.000 0.244 289 K C 0.035 176.575 176.600 -0.099 0.000 0.973 289 K CA -0.299 55.917 56.287 -0.119 0.000 0.828 289 K CB 2.129 34.597 32.500 -0.053 0.000 1.226 289 K HN 0.843 nan 8.250 nan 0.000 0.437 290 I N -1.537 119.006 120.570 -0.046 0.000 2.892 290 I HA 0.706 4.875 4.170 -0.002 0.000 0.306 290 I C -1.130 175.038 176.117 0.085 0.000 1.078 290 I CA -1.046 60.290 61.300 0.060 0.000 1.032 290 I CB 2.329 40.386 38.000 0.094 0.000 1.229 290 I HN 0.438 nan 8.210 nan 0.000 0.435 291 R N 2.614 123.182 120.500 0.114 0.000 2.564 291 R HA 0.885 5.224 4.340 -0.002 0.000 0.284 291 R C -0.922 175.445 176.300 0.112 0.000 1.031 291 R CA -0.050 56.117 56.100 0.112 0.000 0.904 291 R CB 2.043 32.401 30.300 0.097 0.000 1.199 291 R HN 1.221 nan 8.270 nan 0.000 0.443 292 G N 0.429 109.303 108.800 0.124 0.000 2.349 292 G HA2 0.305 4.264 3.960 -0.002 0.000 0.294 292 G HA3 0.305 4.264 3.960 -0.002 0.000 0.294 292 G C -1.605 173.369 174.900 0.124 0.000 1.380 292 G CA -0.653 44.509 45.100 0.104 0.000 0.811 292 G HN 0.449 nan 8.290 nan 0.000 0.519 293 T N 0.752 115.360 114.554 0.091 0.000 2.770 293 T HA 0.599 4.948 4.350 -0.002 0.000 0.283 293 T C 0.244 174.995 174.700 0.085 0.000 0.988 293 T CA -0.163 61.991 62.100 0.090 0.000 0.957 293 T CB 1.366 70.265 68.868 0.051 0.000 0.930 293 T HN 0.731 nan 8.240 nan 0.000 0.443 294 S N 2.482 118.261 115.700 0.131 0.000 2.565 294 S HA 0.208 4.677 4.470 -0.002 0.000 0.274 294 S C 1.051 175.685 174.600 0.058 0.000 1.309 294 S CA -0.785 57.459 58.200 0.073 0.000 1.043 294 S CB 0.203 63.453 63.200 0.083 0.000 0.939 294 S HN 0.766 nan 8.310 nan 0.000 0.504 295 N N 2.919 121.638 118.700 0.031 0.000 2.238 295 N HA 0.234 4.973 4.740 -0.002 0.000 0.222 295 N C 1.050 176.572 175.510 0.020 0.000 1.133 295 N CA 0.437 53.502 53.050 0.025 0.000 0.854 295 N CB 0.044 38.543 38.487 0.020 0.000 1.041 295 N HN 0.925 nan 8.380 nan 0.000 0.510 296 G N -1.004 107.807 108.800 0.018 0.000 2.253 296 G HA2 -0.339 3.620 3.960 -0.002 0.000 0.251 296 G HA3 -0.339 3.620 3.960 -0.002 0.000 0.251 296 G C 0.921 175.826 174.900 0.008 0.000 0.998 296 G CA 0.839 45.946 45.100 0.011 0.000 0.621 296 G HN 0.431 nan 8.290 nan 0.000 0.524 297 T N -0.750 113.810 114.554 0.011 0.000 3.085 297 T HA 0.470 4.819 4.350 -0.002 0.000 0.241 297 T C 0.870 175.581 174.700 0.019 0.000 0.988 297 T CA 1.345 63.454 62.100 0.016 0.000 1.117 297 T CB 0.542 69.420 68.868 0.017 0.000 0.978 297 T HN 1.411 nan 8.240 nan 0.000 0.454 298 V N -0.441 119.482 119.914 0.014 0.000 3.001 298 V HA 0.690 4.809 4.120 -0.002 0.000 0.314 298 V C -1.189 174.906 176.094 0.001 0.000 1.099 298 V CA -1.467 60.843 62.300 0.016 0.000 0.989 298 V CB 2.061 33.897 31.823 0.021 0.000 1.040 298 V HN 0.216 nan 8.190 nan 0.000 0.434 299 I N 2.537 123.105 120.570 -0.003 0.000 2.330 299 I HA 0.408 4.577 4.170 -0.002 0.000 0.289 299 I C -0.304 175.827 176.117 0.023 0.000 1.001 299 I CA -0.199 61.097 61.300 -0.005 0.000 1.193 299 I CB 1.161 39.126 38.000 -0.059 0.000 1.345 299 I HN 0.735 nan 8.210 nan 0.000 0.461 300 N N 7.057 125.776 118.700 0.030 0.000 2.414 300 N HA 0.420 5.159 4.740 -0.002 0.000 0.256 300 N C -0.841 174.695 175.510 0.044 0.000 1.029 300 N CA -0.452 52.617 53.050 0.033 0.000 0.948 300 N CB 1.011 39.517 38.487 0.031 0.000 1.102 300 N HN 0.410 nan 8.380 nan 0.000 0.496 301 L N 1.534 122.781 121.223 0.041 0.000 2.375 301 L HA 0.472 4.811 4.340 -0.002 0.000 0.271 301 L C 0.982 177.883 176.870 0.051 0.000 1.107 301 L CA -0.369 54.497 54.840 0.042 0.000 0.806 301 L CB 0.909 42.959 42.059 -0.015 0.000 1.146 301 L HN 0.602 nan 8.230 nan 0.000 0.447 302 T N -2.507 112.075 114.554 0.047 0.000 2.831 302 T HA 0.444 4.793 4.350 -0.002 0.000 0.287 302 T C -0.288 174.433 174.700 0.035 0.000 1.070 302 T CA -1.112 61.019 62.100 0.052 0.000 1.010 302 T CB 1.567 70.461 68.868 0.044 0.000 1.264 302 T HN 0.357 nan 8.240 nan 0.000 0.532 303 E N 0.182 120.412 120.200 0.051 0.000 2.410 303 E HA 0.105 4.454 4.350 -0.002 0.000 0.255 303 E C 1.131 177.756 176.600 0.042 0.000 1.194 303 E CA -0.409 56.019 56.400 0.047 0.000 0.955 303 E CB 0.581 30.324 29.700 0.072 0.000 0.988 303 E HN 0.568 nan 8.360 nan 0.000 0.461 304 L N 1.864 123.106 121.223 0.032 0.000 2.079 304 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 304 L C 1.448 178.316 176.870 -0.005 0.000 1.081 304 L CA 2.204 57.038 54.840 -0.010 0.000 0.752 304 L CB -0.574 41.399 42.059 -0.142 0.000 0.896 304 L HN 0.530 nan 8.230 nan 0.000 0.433 305 D N -1.837 118.562 120.400 -0.002 0.000 2.328 305 D HA 0.150 4.789 4.640 -0.002 0.000 0.226 305 D C 1.590 177.887 176.300 -0.005 0.000 1.066 305 D CA 0.707 54.699 54.000 -0.014 0.000 0.861 305 D CB -0.139 40.663 40.800 0.003 0.000 0.912 305 D HN 0.397 nan 8.370 nan 0.000 0.521 306 G N -0.495 108.316 108.800 0.018 0.000 2.213 306 G HA2 -0.264 3.695 3.960 -0.002 0.000 0.236 306 G HA3 -0.264 3.695 3.960 -0.002 0.000 0.236 306 G C 0.497 175.410 174.900 0.022 0.000 0.991 306 G CA 0.173 45.286 45.100 0.022 0.000 0.629 306 G HN 0.454 nan 8.290 nan 0.000 0.517 307 T N 3.661 118.229 114.554 0.024 0.000 2.946 307 T HA 0.418 4.767 4.350 -0.002 0.000 0.311 307 T C -1.916 172.788 174.700 0.006 0.000 1.063 307 T CA 0.076 62.191 62.100 0.024 0.000 1.139 307 T CB 1.150 70.041 68.868 0.039 0.000 0.994 307 T HN 0.142 nan 8.240 nan 0.000 0.547 308 P HA 0.163 nan 4.420 nan 0.000 0.267 308 P C -0.905 176.235 177.300 -0.267 0.000 1.200 308 P CA -0.266 62.742 63.100 -0.152 0.000 0.772 308 P CB 0.300 31.885 31.700 -0.192 0.000 0.855 309 F N 3.625 123.309 119.950 -0.443 0.000 2.443 309 F HA 0.451 4.977 4.527 -0.001 0.000 0.335 309 F C -0.353 175.075 175.800 -0.621 0.000 1.104 309 F CA -0.431 57.302 58.000 -0.444 0.000 1.013 309 F CB 0.993 39.849 39.000 -0.240 0.000 1.136 309 F HN 0.384 nan 8.300 nan 0.000 0.470 310 H N 5.625 123.970 119.070 -1.208 0.000 2.622 310 H HA 0.332 4.887 4.556 -0.001 0.000 0.363 310 H C -2.048 172.469 175.328 -1.351 0.000 1.151 310 H CA -1.929 53.525 56.048 -0.990 0.000 1.184 310 H CB 1.659 31.095 29.762 -0.544 0.000 1.643 310 H HN 0.327 nan 8.280 nan 0.000 0.531 311 P HA -0.223 nan 4.420 nan 0.000 0.216 311 P C 1.201 178.444 177.300 -0.094 0.000 1.150 311 P CA 1.283 64.064 63.100 -0.532 0.000 0.843 311 P CB -0.054 31.406 31.700 -0.401 0.000 0.787 312 F N 0.112 120.035 119.950 -0.044 0.000 2.408 312 F HA -0.051 4.475 4.527 -0.001 0.000 0.300 312 F C 1.538 177.284 175.800 -0.091 0.000 1.090 312 F CA 0.923 58.911 58.000 -0.020 0.000 1.427 312 F CB -1.472 37.481 39.000 -0.078 0.000 1.070 312 F HN -0.043 nan 8.300 nan 0.000 0.549 313 E N 0.835 120.614 120.200 -0.702 0.000 2.285 313 E HA 0.299 4.648 4.350 -0.002 0.000 0.194 313 E C 1.244 177.864 176.600 0.033 0.000 0.997 313 E CA 0.561 56.712 56.400 -0.415 0.000 0.845 313 E CB -0.095 29.282 29.700 -0.538 0.000 0.782 313 E HN 0.613 nan 8.360 nan 0.000 0.491 314 G N -0.043 108.902 108.800 0.243 0.000 2.343 314 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.289 314 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.289 314 G C -2.604 172.548 174.900 0.420 0.000 1.295 314 G CA -0.679 44.616 45.100 0.325 0.000 0.869 314 G HN -0.254 nan 8.290 nan 0.000 0.522 315 P HA 0.335 nan 4.420 nan 0.000 0.229 315 P C 0.565 177.785 177.300 -0.134 0.000 1.160 315 P CA 1.802 64.796 63.100 -0.177 0.000 0.777 315 P CB 0.545 31.758 31.700 -0.812 0.000 0.814 316 A N -1.679 121.028 122.820 -0.188 0.000 2.544 316 A HA 0.594 4.913 4.320 -0.002 0.000 0.291 316 A C -3.170 173.897 177.584 -0.862 0.000 1.055 316 A CA -1.382 50.284 52.037 -0.619 0.000 0.651 316 A CB 0.124 18.757 19.000 -0.612 0.000 1.296 316 A HN -0.269 nan 8.150 nan 0.000 0.431 317 P HA 0.198 nan 4.420 nan 0.000 0.269 317 P C -0.079 177.129 177.300 -0.154 0.000 1.217 317 P CA -0.162 62.508 63.100 -0.717 0.000 0.783 317 P CB 0.212 31.627 31.700 -0.474 0.000 0.898 318 I N 1.293 121.856 120.570 -0.012 0.000 2.845 318 I HA -0.038 4.131 4.170 -0.002 0.000 0.296 318 I C 1.867 178.056 176.117 0.120 0.000 1.216 318 I CA 1.640 62.986 61.300 0.076 0.000 1.438 318 I CB -1.185 36.879 38.000 0.107 0.000 1.342 318 I HN 0.822 nan 8.210 nan 0.000 0.577 319 G N 5.954 114.829 108.800 0.126 0.000 2.205 319 G HA2 -0.320 3.639 3.960 -0.002 0.000 0.261 319 G HA3 -0.320 3.639 3.960 -0.002 0.000 0.261 319 G C 0.367 175.328 174.900 0.101 0.000 0.980 319 G CA -0.044 45.126 45.100 0.117 0.000 0.632 319 G HN 0.545 nan 8.290 nan 0.000 0.533 320 F N 3.046 122.993 119.950 -0.005 0.000 2.602 320 F HA 0.469 4.996 4.527 -0.001 0.000 0.367 320 F C -1.342 174.450 175.800 -0.013 0.000 1.126 320 F CA -1.109 56.894 58.000 0.005 0.000 1.321 320 F CB 0.603 39.635 39.000 0.053 0.000 1.094 320 F HN 0.002 nan 8.300 nan 0.000 0.594 321 P HA 0.011 nan 4.420 nan 0.000 0.267 321 P C -0.715 176.516 177.300 -0.115 0.000 1.200 321 P CA 0.332 63.052 63.100 -0.632 0.000 0.772 321 P CB 0.470 31.209 31.700 -1.601 0.000 0.855 322 D N 1.596 121.976 120.400 -0.032 0.000 2.571 322 D HA 0.077 4.716 4.640 -0.002 0.000 0.239 322 D C -0.480 175.902 176.300 0.136 0.000 1.267 322 D CA -0.068 54.071 54.000 0.230 0.000 0.823 322 D CB -0.536 40.445 40.800 0.303 0.000 1.056 322 D HN 0.042 nan 8.370 nan 0.000 0.494 323 L N 1.765 123.031 121.223 0.071 0.000 2.342 323 L HA 0.514 4.853 4.340 -0.002 0.000 0.285 323 L C 1.297 178.321 176.870 0.257 0.000 1.095 323 L CA -0.129 54.758 54.840 0.077 0.000 0.843 323 L CB 1.072 43.095 42.059 -0.059 0.000 1.201 323 L HN 0.091 nan 8.230 nan 0.000 0.445 324 G N 1.369 110.228 108.800 0.098 0.000 2.621 324 G HA2 0.439 4.398 3.960 -0.002 0.000 0.271 324 G HA3 0.439 4.398 3.960 -0.002 0.000 0.271 324 G C 0.727 175.606 174.900 -0.035 0.000 1.236 324 G CA -0.113 44.997 45.100 0.017 0.000 0.958 324 G HN 0.992 nan 8.290 nan 0.000 0.512 325 G N -2.356 106.392 108.800 -0.086 0.000 2.221 325 G HA2 0.057 4.016 3.960 -0.002 0.000 0.265 325 G HA3 0.057 4.016 3.960 -0.002 0.000 0.265 325 G C 0.385 175.202 174.900 -0.137 0.000 1.041 325 G CA 0.828 45.874 45.100 -0.090 0.000 0.807 325 G HN 2.207 nan 8.290 nan 0.000 0.502 326 C N -2.745 116.442 119.300 -0.188 0.000 3.253 326 C HA 0.688 5.148 4.460 -0.002 0.000 0.342 326 C C -0.554 174.232 174.990 -0.341 0.000 1.306 326 C CA -1.433 57.454 59.018 -0.219 0.000 1.207 326 C CB 1.355 28.985 27.740 -0.185 0.000 1.479 326 C HN 0.255 nan 8.230 nan 0.000 0.469 327 D N 0.921 121.118 120.400 -0.338 0.000 2.264 327 D HA 0.590 5.229 4.640 -0.002 0.000 0.249 327 D C -0.524 175.489 176.300 -0.478 0.000 1.070 327 D CA 0.297 53.987 54.000 -0.517 0.000 0.912 327 D CB 0.649 41.185 40.800 -0.439 0.000 1.193 327 D HN 0.582 nan 8.370 nan 0.000 0.427 328 W N 0.547 121.376 121.300 -0.785 0.000 2.516 328 W HA 0.345 5.004 4.660 -0.002 0.000 0.343 328 W C -0.071 175.676 176.519 -1.287 0.000 1.094 328 W CA -0.569 56.285 57.345 -0.819 0.000 1.250 328 W CB 0.043 29.140 29.460 -0.606 0.000 1.308 328 W HN 0.330 nan 8.180 nan 0.000 0.588 329 H N 1.530 120.303 119.070 -0.496 0.000 2.860 329 H HA 0.446 5.001 4.556 -0.001 0.000 0.312 329 H C -0.381 174.725 175.328 -0.370 0.000 0.995 329 H CA -0.392 55.262 56.048 -0.656 0.000 1.311 329 H CB 1.120 29.953 29.762 -1.550 0.000 1.478 329 H HN 0.077 nan 8.280 nan 0.000 0.508 330 I N 2.339 122.823 120.570 -0.144 0.000 2.359 330 I HA 0.140 4.309 4.170 -0.002 0.000 0.294 330 I C 0.025 176.171 176.117 0.049 0.000 0.987 330 I CA -0.708 60.565 61.300 -0.045 0.000 1.225 330 I CB 1.201 39.209 38.000 0.014 0.000 1.366 330 I HN 0.537 nan 8.210 nan 0.000 0.466 331 N N 7.563 126.290 118.700 0.044 0.000 2.408 331 N HA 0.291 5.030 4.740 -0.002 0.000 0.257 331 N C -0.908 174.628 175.510 0.045 0.000 1.064 331 N CA -0.214 52.875 53.050 0.065 0.000 0.952 331 N CB 0.678 39.205 38.487 0.067 0.000 1.093 331 N HN 0.352 nan 8.380 nan 0.000 0.490 332 M N 2.345 121.972 119.600 0.045 0.000 2.180 332 M HA 0.315 4.794 4.480 -0.002 0.000 0.350 332 M C 0.066 176.426 176.300 0.101 0.000 1.125 332 M CA -0.524 54.804 55.300 0.046 0.000 1.031 332 M CB 0.703 33.241 32.600 -0.103 0.000 1.623 332 M HN 0.600 nan 8.290 nan 0.000 0.451 333 T N 0.929 115.532 114.554 0.081 0.000 2.864 333 T HA 0.779 5.128 4.350 -0.002 0.000 0.289 333 T C -0.651 173.996 174.700 -0.087 0.000 1.082 333 T CA -0.949 61.152 62.100 0.001 0.000 1.009 333 T CB 2.442 71.253 68.868 -0.095 0.000 1.234 333 T HN 0.627 nan 8.240 nan 0.000 0.526 334 Q N -0.221 119.468 119.800 -0.185 0.000 2.389 334 Q HA 0.490 4.829 4.340 -0.002 0.000 0.277 334 Q C -1.551 174.269 176.000 -0.300 0.000 1.082 334 Q CA -0.791 54.867 55.803 -0.241 0.000 0.810 334 Q CB 2.397 31.076 28.738 -0.098 0.000 1.374 334 Q HN 0.610 nan 8.270 nan 0.000 0.422 335 F N 0.960 120.921 119.950 0.018 0.000 2.438 335 F HA 0.376 4.902 4.527 -0.001 0.000 0.360 335 F C 1.365 177.132 175.800 -0.055 0.000 1.118 335 F CA 0.734 58.728 58.000 -0.010 0.000 1.164 335 F CB 0.772 39.762 39.000 -0.018 0.000 1.131 335 F HN 0.903 nan 8.300 nan 0.000 0.527 336 G N 1.832 110.651 108.800 0.032 0.000 2.159 336 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.227 336 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.227 336 G C -0.344 174.287 174.900 -0.449 0.000 0.986 336 G CA -0.467 44.524 45.100 -0.181 0.000 0.651 336 G HN 0.751 nan 8.290 nan 0.000 0.523 337 H N -0.156 118.901 119.070 -0.021 0.000 2.821 337 H HA 0.708 5.263 4.556 -0.002 0.000 0.373 337 H C 0.185 175.495 175.328 -0.029 0.000 1.165 337 H CA -0.104 55.926 56.048 -0.031 0.000 1.154 337 H CB 1.710 31.439 29.762 -0.056 0.000 1.765 337 H HN 0.184 nan 8.280 nan 0.000 0.549 338 S N 1.025 116.796 115.700 0.117 0.000 2.608 338 S HA 0.462 4.931 4.470 -0.002 0.000 0.261 338 S C -0.434 174.204 174.600 0.063 0.000 1.314 338 S CA -0.285 57.954 58.200 0.064 0.000 0.992 338 S CB 0.604 63.834 63.200 0.050 0.000 0.935 338 S HN 0.803 nan 8.310 nan 0.000 0.564 339 S N 0.100 115.825 115.700 0.042 0.000 3.386 339 S HA -0.073 4.396 4.470 -0.002 0.000 0.810 339 S C -0.787 173.841 174.600 0.047 0.000 1.062 339 S CA -0.291 57.935 58.200 0.043 0.000 1.151 339 S CB -0.555 62.675 63.200 0.049 0.000 0.758 339 S HN 0.905 nan 8.310 nan 0.000 0.308 340 Q N -0.680 119.150 119.800 0.050 0.000 2.433 340 Q HA 0.871 5.210 4.340 -0.002 0.000 0.279 340 Q C -1.318 174.722 176.000 0.067 0.000 1.105 340 Q CA -0.956 54.882 55.803 0.058 0.000 0.815 340 Q CB 2.318 31.084 28.738 0.047 0.000 1.403 340 Q HN 0.644 nan 8.270 nan 0.000 0.435 341 T N 1.181 115.775 114.554 0.067 0.000 2.921 341 T HA 0.218 4.567 4.350 -0.002 0.000 0.297 341 T C -1.242 173.496 174.700 0.063 0.000 1.013 341 T CA -0.666 61.466 62.100 0.054 0.000 0.990 341 T CB 1.719 70.598 68.868 0.019 0.000 1.023 341 T HN 0.612 nan 8.240 nan 0.000 0.447 342 Q N 2.399 122.257 119.800 0.097 0.000 2.288 342 Q HA 0.295 4.634 4.340 -0.002 0.000 0.258 342 Q C -1.453 174.637 176.000 0.150 0.000 0.957 342 Q CA -0.566 55.319 55.803 0.138 0.000 0.919 342 Q CB 0.475 29.329 28.738 0.193 0.000 1.185 342 Q HN 0.671 nan 8.270 nan 0.000 0.408 343 Y N 4.929 125.213 120.300 -0.028 0.000 2.342 343 Y HA 0.288 4.837 4.550 -0.002 0.000 0.338 343 Y C -1.279 174.583 175.900 -0.063 0.000 0.965 343 Y CA -1.485 56.577 58.100 -0.062 0.000 1.159 343 Y CB 1.016 39.414 38.460 -0.103 0.000 1.157 343 Y HN 0.584 nan 8.280 nan 0.000 0.486 344 D N 6.144 126.467 120.400 -0.127 0.000 2.274 344 D HA 0.336 4.975 4.640 -0.002 0.000 0.239 344 D C -0.865 175.106 176.300 -0.547 0.000 1.104 344 D CA -0.069 53.741 54.000 -0.317 0.000 0.840 344 D CB 2.019 42.787 40.800 -0.053 0.000 1.100 344 D HN 0.286 nan 8.370 nan 0.000 0.477 345 V N 2.420 121.892 119.914 -0.736 0.000 2.350 345 V HA 0.134 4.253 4.120 -0.002 0.000 0.285 345 V C -0.046 175.603 176.094 -0.741 0.000 1.014 345 V CA -0.927 60.934 62.300 -0.733 0.000 0.831 345 V CB 1.664 33.033 31.823 -0.756 0.000 1.000 345 V HN 0.362 nan 8.190 nan 0.000 0.433 346 D N 3.583 123.650 120.400 -0.555 0.000 2.295 346 D HA 0.196 4.835 4.640 -0.002 0.000 0.248 346 D C 1.265 177.102 176.300 -0.772 0.000 1.154 346 D CA -0.012 53.660 54.000 -0.546 0.000 0.857 346 D CB 1.981 42.623 40.800 -0.262 0.000 1.117 346 D HN 0.669 nan 8.370 nan 0.000 0.468 347 T N -0.578 113.324 114.554 -1.086 0.000 3.107 347 T HA -0.040 4.309 4.350 -0.002 0.000 0.249 347 T C 1.508 175.730 174.700 -0.796 0.000 1.096 347 T CA 0.733 61.842 62.100 -1.652 0.000 1.012 347 T CB -0.272 67.506 68.868 -1.816 0.000 0.977 347 T HN 0.402 nan 8.240 nan 0.000 0.527 348 T N -0.620 113.671 114.554 -0.439 0.000 3.035 348 T HA 0.213 4.562 4.350 -0.002 0.000 0.259 348 T C -1.098 173.531 174.700 -0.118 0.000 1.078 348 T CA -0.382 61.590 62.100 -0.213 0.000 1.132 348 T CB -1.110 67.675 68.868 -0.138 0.000 0.900 348 T HN 0.389 nan 8.240 nan 0.000 0.480 349 P HA 0.252 nan 4.420 nan 0.000 0.274 349 P C -0.284 177.028 177.300 0.021 0.000 1.256 349 P CA -0.080 62.986 63.100 -0.057 0.000 0.795 349 P CB 0.796 32.468 31.700 -0.048 0.000 1.038 350 D N -1.777 118.628 120.400 0.008 0.000 2.371 350 D HA -0.117 4.522 4.640 -0.002 0.000 0.221 350 D C 1.255 177.585 176.300 0.050 0.000 0.986 350 D CA 0.918 54.937 54.000 0.032 0.000 0.899 350 D CB -1.075 39.731 40.800 0.011 0.000 0.902 350 D HN 0.402 nan 8.370 nan 0.000 0.530 351 T N -3.268 111.323 114.554 0.061 0.000 3.088 351 T HA -0.001 4.348 4.350 -0.002 0.000 0.259 351 T C 0.398 175.163 174.700 0.109 0.000 1.122 351 T CA -0.398 61.745 62.100 0.071 0.000 1.095 351 T CB -0.696 68.213 68.868 0.068 0.000 0.930 351 T HN 0.140 nan 8.240 nan 0.000 0.508 352 F N 4.030 123.972 119.950 -0.014 0.000 2.406 352 F HA 0.467 4.993 4.527 -0.002 0.000 0.358 352 F C 0.069 175.873 175.800 0.008 0.000 1.161 352 F CA -1.510 56.482 58.000 -0.012 0.000 1.185 352 F CB 0.561 39.511 39.000 -0.083 0.000 1.421 352 F HN 0.067 nan 8.300 nan 0.000 0.576 353 V N 5.569 125.326 119.914 -0.262 0.000 2.405 353 V HA 0.369 4.488 4.120 -0.002 0.000 0.253 353 V C -2.125 173.822 176.094 -0.246 0.000 0.963 353 V CA -1.268 60.934 62.300 -0.164 0.000 1.003 353 V CB 0.407 32.214 31.823 -0.027 0.000 1.251 353 V HN 0.420 nan 8.190 nan 0.000 0.520 354 P HA -0.185 nan 4.420 nan 0.000 0.220 354 P C 1.373 178.561 177.300 -0.186 0.000 1.148 354 P CA 1.719 64.515 63.100 -0.507 0.000 0.803 354 P CB 0.210 31.281 31.700 -1.049 0.000 0.782 355 H N 0.587 119.609 119.070 -0.079 0.000 2.456 355 H HA -0.021 4.534 4.556 -0.002 0.000 0.296 355 H C 1.540 176.965 175.328 0.161 0.000 1.079 355 H CA 1.282 57.385 56.048 0.093 0.000 1.322 355 H CB -0.865 28.928 29.762 0.050 0.000 1.388 355 H HN 0.055 nan 8.280 nan 0.000 0.538 356 L N -0.761 120.405 121.223 -0.094 0.000 2.653 356 L HA 0.278 4.617 4.340 -0.002 0.000 0.231 356 L C 1.380 178.234 176.870 -0.027 0.000 1.153 356 L CA 0.337 55.097 54.840 -0.132 0.000 0.933 356 L CB 0.265 42.283 42.059 -0.069 0.000 1.175 356 L HN 0.581 nan 8.230 nan 0.000 0.473 357 G N 0.320 109.146 108.800 0.043 0.000 2.147 357 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.244 357 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.244 357 G C 0.142 175.038 174.900 -0.007 0.000 1.005 357 G CA 0.430 45.576 45.100 0.078 0.000 0.713 357 G HN 0.362 nan 8.290 nan 0.000 0.515 358 S N -0.226 115.439 115.700 -0.057 0.000 2.614 358 S HA 0.790 5.259 4.470 -0.002 0.000 0.288 358 S C -0.271 174.280 174.600 -0.081 0.000 1.137 358 S CA -0.224 57.952 58.200 -0.041 0.000 0.992 358 S CB 0.957 64.146 63.200 -0.019 0.000 1.026 358 S HN 1.305 nan 8.310 nan 0.000 0.486 359 I N 2.058 122.618 120.570 -0.018 0.000 2.865 359 I HA 0.567 4.736 4.170 -0.002 0.000 0.302 359 I C -0.210 175.984 176.117 0.129 0.000 1.140 359 I CA -1.154 60.170 61.300 0.041 0.000 1.021 359 I CB 2.002 40.070 38.000 0.113 0.000 1.233 359 I HN 0.595 nan 8.210 nan 0.000 0.427 360 Q N 3.865 123.775 119.800 0.184 0.000 2.315 360 Q HA 0.137 4.476 4.340 -0.002 0.000 0.289 360 Q C 0.537 176.641 176.000 0.174 0.000 1.044 360 Q CA 0.471 56.365 55.803 0.151 0.000 0.920 360 Q CB 1.473 30.295 28.738 0.140 0.000 1.214 360 Q HN 0.916 nan 8.270 nan 0.000 0.392 361 A N 3.686 126.546 122.820 0.068 0.000 2.066 361 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 361 A C 0.978 178.596 177.584 0.057 0.000 1.157 361 A CA 0.842 52.860 52.037 -0.032 0.000 0.670 361 A CB -0.435 18.530 19.000 -0.058 0.000 0.804 361 A HN 0.994 nan 8.150 nan 0.000 0.453 362 N N -1.531 117.242 118.700 0.122 0.000 2.699 362 N HA -0.196 4.543 4.740 -0.002 0.000 0.256 362 N C 0.796 176.359 175.510 0.088 0.000 0.993 362 N CA 1.754 54.879 53.050 0.125 0.000 0.759 362 N CB -1.578 37.015 38.487 0.177 0.000 0.906 362 N HN 1.452 nan 8.380 nan 0.000 0.541 363 G N -1.223 107.601 108.800 0.040 0.000 2.199 363 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.254 363 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.254 363 G C 0.194 175.088 174.900 -0.011 0.000 0.982 363 G CA 0.158 45.272 45.100 0.022 0.000 0.632 363 G HN 0.470 nan 8.290 nan 0.000 0.529 364 I N 2.729 123.259 120.570 -0.067 0.000 2.581 364 I HA 0.314 4.483 4.170 -0.002 0.000 0.285 364 I C 1.656 177.726 176.117 -0.078 0.000 1.129 364 I CA 0.431 61.630 61.300 -0.168 0.000 1.397 364 I CB -0.047 37.682 38.000 -0.451 0.000 1.399 364 I HN 0.195 nan 8.210 nan 0.000 0.537 365 G N 5.171 113.972 108.800 0.002 0.000 2.636 365 G HA2 0.152 4.111 3.960 -0.002 0.000 0.246 365 G HA3 0.152 4.111 3.960 -0.002 0.000 0.246 365 G C 0.152 175.129 174.900 0.129 0.000 1.216 365 G CA -0.421 44.715 45.100 0.061 0.000 0.854 365 G HN 0.654 nan 8.290 nan 0.000 0.572 366 S N -0.479 115.265 115.700 0.074 0.000 2.552 366 S HA 0.494 4.963 4.470 -0.002 0.000 0.289 366 S C 0.767 175.389 174.600 0.036 0.000 1.304 366 S CA 0.716 58.955 58.200 0.065 0.000 1.063 366 S CB 0.620 63.832 63.200 0.021 0.000 0.848 366 S HN 1.663 nan 8.310 nan 0.000 0.499 367 G N 2.286 111.093 108.800 0.011 0.000 2.361 367 G HA2 0.083 4.042 3.960 -0.002 0.000 0.305 367 G HA3 0.083 4.042 3.960 -0.002 0.000 0.305 367 G C -1.541 173.208 174.900 -0.251 0.000 1.367 367 G CA -0.998 43.976 45.100 -0.211 0.000 0.951 367 G HN 0.627 nan 8.290 nan 0.000 0.615 368 N N -0.319 118.171 118.700 -0.349 0.000 2.456 368 N HA 0.674 5.413 4.740 -0.002 0.000 0.288 368 N C -1.352 173.920 175.510 -0.397 0.000 1.059 368 N CA -0.151 52.787 53.050 -0.185 0.000 0.946 368 N CB 1.184 39.649 38.487 -0.037 0.000 1.150 368 N HN 0.436 nan 8.380 nan 0.000 0.479 369 Y N 0.585 120.887 120.300 0.003 0.000 2.553 369 Y HA 0.401 4.950 4.550 -0.002 0.000 0.347 369 Y C -0.126 175.767 175.900 -0.011 0.000 1.019 369 Y CA -0.942 57.138 58.100 -0.033 0.000 1.032 369 Y CB 1.774 40.196 38.460 -0.063 0.000 1.284 369 Y HN 0.138 nan 8.280 nan 0.000 0.466 370 V N 1.868 121.842 119.914 0.099 0.000 2.483 370 V HA 0.935 5.054 4.120 -0.002 0.000 0.295 370 V C -0.296 175.826 176.094 0.047 0.000 1.035 370 V CA -0.184 62.154 62.300 0.064 0.000 0.896 370 V CB 1.205 33.036 31.823 0.014 0.000 0.986 370 V HN 0.878 nan 8.190 nan 0.000 0.447 371 G N 4.007 112.832 108.800 0.040 0.000 2.524 371 G HA2 0.644 4.603 3.960 -0.002 0.000 0.310 371 G HA3 0.644 4.603 3.960 -0.002 0.000 0.310 371 G C -1.643 173.243 174.900 -0.023 0.000 1.279 371 G CA -0.505 44.609 45.100 0.022 0.000 0.974 371 G HN 1.065 nan 8.290 nan 0.000 0.484 372 V N 2.939 122.832 119.914 -0.036 0.000 2.709 372 V HA 0.624 4.743 4.120 -0.002 0.000 0.308 372 V C -0.493 175.538 176.094 -0.105 0.000 1.062 372 V CA -1.029 61.224 62.300 -0.078 0.000 0.901 372 V CB 1.741 33.535 31.823 -0.048 0.000 1.003 372 V HN 0.853 nan 8.190 nan 0.000 0.425 373 L N 5.427 126.533 121.223 -0.195 0.000 2.513 373 L HA 0.295 4.634 4.340 -0.002 0.000 0.272 373 L C 1.169 177.975 176.870 -0.108 0.000 1.187 373 L CA 1.676 56.374 54.840 -0.237 0.000 0.895 373 L CB 1.348 43.165 42.059 -0.403 0.000 1.147 373 L HN 0.859 nan 8.230 nan 0.000 0.483 374 S N 5.258 120.933 115.700 -0.042 0.000 2.620 374 S HA 0.303 4.772 4.470 -0.002 0.000 0.234 374 S C -0.352 174.402 174.600 0.258 0.000 1.064 374 S CA 0.086 58.357 58.200 0.118 0.000 0.920 374 S CB 0.133 63.471 63.200 0.230 0.000 0.826 374 S HN 0.754 nan 8.310 nan 0.000 0.557 375 W N 1.488 122.816 121.300 0.048 0.000 3.025 375 W HA 0.614 5.273 4.660 -0.001 0.000 0.343 375 W C -1.549 175.079 176.519 0.181 0.000 1.246 375 W CA -1.413 55.984 57.345 0.088 0.000 1.178 375 W CB 0.220 29.722 29.460 0.070 0.000 1.463 375 W HN 0.197 nan 8.180 nan 0.000 0.578 376 I N 0.693 121.450 120.570 0.312 0.000 3.108 376 I HA 0.904 5.073 4.170 -0.002 0.000 0.312 376 I C -0.351 175.943 176.117 0.296 0.000 1.095 376 I CA -0.878 60.487 61.300 0.109 0.000 1.000 376 I CB 2.244 40.203 38.000 -0.067 0.000 1.229 376 I HN 0.543 nan 8.210 nan 0.000 0.454 377 S N 1.390 117.155 115.700 0.109 0.000 2.656 377 S HA 0.704 5.173 4.470 -0.002 0.000 0.273 377 S C -3.134 171.456 174.600 -0.017 0.000 1.168 377 S CA -1.388 56.930 58.200 0.196 0.000 0.817 377 S CB 1.311 64.729 63.200 0.364 0.000 1.146 377 S HN 0.542 nan 8.310 nan 0.000 0.475 378 P HA 0.276 nan 4.420 nan 0.000 0.268 378 P C -2.603 174.636 177.300 -0.103 0.000 1.208 378 P CA -0.641 62.433 63.100 -0.043 0.000 0.777 378 P CB -0.561 31.149 31.700 0.017 0.000 0.875 379 P HA 0.041 nan 4.420 nan 0.000 0.268 379 P C 0.506 177.692 177.300 -0.190 0.000 1.205 379 P CA 0.508 63.498 63.100 -0.185 0.000 0.771 379 P CB 0.281 31.886 31.700 -0.158 0.000 0.858 380 S N 0.736 116.286 115.700 -0.249 0.000 2.402 380 S HA -0.064 4.405 4.470 -0.002 0.000 0.229 380 S C 0.548 174.759 174.600 -0.649 0.000 1.021 380 S CA 1.106 59.073 58.200 -0.388 0.000 0.974 380 S CB -0.463 62.517 63.200 -0.368 0.000 0.800 380 S HN 0.548 nan 8.310 nan 0.000 0.484 381 H N -0.330 118.668 119.070 -0.119 0.000 2.894 381 H HA 0.349 4.904 4.556 -0.001 0.000 0.367 381 H C -3.024 172.244 175.328 -0.100 0.000 1.144 381 H CA -2.144 53.847 56.048 -0.095 0.000 1.180 381 H CB 1.178 30.883 29.762 -0.095 0.000 1.758 381 H HN -0.001 nan 8.280 nan 0.000 0.541 382 P HA -0.027 nan 4.420 nan 0.000 0.268 382 P C -0.077 177.212 177.300 -0.017 0.000 1.205 382 P CA -0.248 62.879 63.100 0.046 0.000 0.771 382 P CB 0.506 32.217 31.700 0.019 0.000 0.858 383 S N 1.529 117.216 115.700 -0.021 0.000 2.573 383 S HA 0.231 4.700 4.470 -0.002 0.000 0.297 383 S C 1.380 175.959 174.600 -0.035 0.000 1.280 383 S CA 0.255 58.420 58.200 -0.059 0.000 1.061 383 S CB -0.825 62.355 63.200 -0.033 0.000 0.812 383 S HN 1.036 nan 8.310 nan 0.000 0.500 384 G N 2.057 110.832 108.800 -0.041 0.000 2.168 384 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.263 384 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.263 384 G C 0.228 175.120 174.900 -0.013 0.000 0.977 384 G CA 0.213 45.302 45.100 -0.020 0.000 0.659 384 G HN 1.814 nan 8.290 nan 0.000 0.533 385 S N 0.356 116.042 115.700 -0.024 0.000 2.573 385 S HA 0.545 5.014 4.470 -0.002 0.000 0.277 385 S C 0.430 175.023 174.600 -0.011 0.000 1.346 385 S CA -0.391 57.798 58.200 -0.018 0.000 1.034 385 S CB 1.526 64.707 63.200 -0.031 0.000 0.879 385 S HN 0.447 nan 8.310 nan 0.000 0.528 386 Q N 0.609 120.411 119.800 0.003 0.000 2.317 386 Q HA 0.351 4.690 4.340 -0.002 0.000 0.229 386 Q C -0.238 175.759 176.000 -0.005 0.000 0.984 386 Q CA -0.587 55.229 55.803 0.021 0.000 0.911 386 Q CB 0.699 29.462 28.738 0.041 0.000 1.217 386 Q HN 0.601 nan 8.270 nan 0.000 0.501 387 V N 2.183 122.095 119.914 -0.003 0.000 2.470 387 V HA 0.023 4.142 4.120 -0.002 0.000 0.276 387 V C -0.035 176.042 176.094 -0.030 0.000 1.040 387 V CA 0.102 62.346 62.300 -0.093 0.000 1.008 387 V CB 0.705 32.365 31.823 -0.272 0.000 0.990 387 V HN 0.605 nan 8.190 nan 0.000 0.477 388 D N 4.761 125.139 120.400 -0.036 0.000 2.375 388 D HA 0.278 4.918 4.640 -0.002 0.000 0.259 388 D C 0.482 176.773 176.300 -0.014 0.000 1.235 388 D CA -0.371 53.658 54.000 0.049 0.000 0.924 388 D CB 1.167 42.023 40.800 0.092 0.000 1.143 388 D HN 0.395 nan 8.370 nan 0.000 0.529 389 L N 1.986 123.115 121.223 -0.157 0.000 2.599 389 L HA 0.125 4.464 4.340 -0.002 0.000 0.230 389 L C 1.060 177.687 176.870 -0.405 0.000 1.141 389 L CA 0.057 54.712 54.840 -0.310 0.000 0.877 389 L CB -0.041 41.770 42.059 -0.414 0.000 1.009 389 L HN 0.408 nan 8.230 nan 0.000 0.447 390 W N 0.643 121.954 121.300 0.017 0.000 2.937 390 W HA 0.015 4.674 4.660 -0.002 0.000 0.245 390 W C 1.096 177.735 176.519 0.200 0.000 1.306 390 W CA -0.139 57.280 57.345 0.123 0.000 1.470 390 W CB -0.022 29.434 29.460 -0.006 0.000 1.132 390 W HN -0.050 nan 8.180 nan 0.000 0.675 391 K N 0.770 121.312 120.400 0.236 0.000 2.090 391 K HA 0.516 4.835 4.320 -0.002 0.000 0.249 391 K C 0.043 176.753 176.600 0.182 0.000 0.995 391 K CA -0.850 55.547 56.287 0.184 0.000 0.914 391 K CB 1.446 34.004 32.500 0.096 0.000 1.057 391 K HN -0.144 nan 8.250 nan 0.000 0.462 392 I N -1.518 119.162 120.570 0.184 0.000 2.797 392 I HA 0.544 4.713 4.170 -0.002 0.000 0.307 392 I C -2.468 173.686 176.117 0.062 0.000 1.033 392 I CA -2.808 58.605 61.300 0.188 0.000 1.071 392 I CB 1.676 39.872 38.000 0.326 0.000 1.255 392 I HN 0.388 nan 8.210 nan 0.000 0.445 393 P HA 0.103 nan 4.420 nan 0.000 0.276 393 P C -1.050 176.123 177.300 -0.213 0.000 1.261 393 P CA -0.393 62.580 63.100 -0.212 0.000 0.800 393 P CB 0.491 32.026 31.700 -0.276 0.000 1.066 394 N N 0.345 118.979 118.700 -0.110 0.000 2.415 394 N HA 0.041 4.780 4.740 -0.002 0.000 0.250 394 N C 0.230 175.818 175.510 0.130 0.000 1.127 394 N CA 0.055 53.123 53.050 0.030 0.000 0.945 394 N CB -0.609 37.898 38.487 0.032 0.000 1.196 394 N HN 0.242 nan 8.380 nan 0.000 0.499 395 Y N 1.202 121.605 120.300 0.172 0.000 2.516 395 Y HA 0.194 4.743 4.550 -0.002 0.000 0.291 395 Y C 1.801 177.733 175.900 0.053 0.000 1.131 395 Y CA 0.584 58.753 58.100 0.116 0.000 1.281 395 Y CB 0.078 38.577 38.460 0.066 0.000 1.013 395 Y HN 0.477 nan 8.280 nan 0.000 0.554 396 G N -0.980 107.942 108.800 0.203 0.000 2.613 396 G HA2 0.294 4.253 3.960 -0.002 0.000 0.303 396 G HA3 0.294 4.253 3.960 -0.002 0.000 0.303 396 G C 0.824 175.787 174.900 0.105 0.000 1.312 396 G CA 0.025 45.207 45.100 0.137 0.000 1.036 396 G HN 0.157 nan 8.290 nan 0.000 0.513 397 S N -1.437 114.313 115.700 0.084 0.000 2.423 397 S HA 0.057 4.526 4.470 -0.002 0.000 0.231 397 S C 1.189 175.817 174.600 0.047 0.000 1.014 397 S CA 1.214 59.450 58.200 0.060 0.000 0.965 397 S CB -0.418 62.812 63.200 0.049 0.000 0.785 397 S HN 1.398 nan 8.310 nan 0.000 0.495 398 S N 0.238 115.964 115.700 0.044 0.000 2.651 398 S HA 0.568 5.037 4.470 -0.002 0.000 0.279 398 S C 0.543 175.164 174.600 0.034 0.000 1.148 398 S CA -0.525 57.693 58.200 0.031 0.000 0.837 398 S CB 0.834 64.046 63.200 0.020 0.000 1.138 398 S HN 0.410 nan 8.310 nan 0.000 0.478 399 I N -0.833 119.753 120.570 0.027 0.000 2.916 399 I HA 0.051 4.220 4.170 -0.002 0.000 0.267 399 I C 1.856 177.986 176.117 0.023 0.000 1.263 399 I CA 1.480 62.799 61.300 0.030 0.000 1.471 399 I CB -1.191 36.824 38.000 0.025 0.000 1.089 399 I HN 0.828 nan 8.210 nan 0.000 0.468 400 T N -2.580 111.984 114.554 0.016 0.000 3.057 400 T HA 0.092 4.441 4.350 -0.002 0.000 0.254 400 T C 0.839 175.540 174.700 0.001 0.000 1.094 400 T CA -0.148 61.958 62.100 0.010 0.000 1.088 400 T CB -0.394 68.481 68.868 0.011 0.000 0.934 400 T HN 0.539 nan 8.240 nan 0.000 0.497 401 E N 1.626 121.826 120.200 0.000 0.000 2.344 401 E HA 0.455 4.804 4.350 -0.002 0.000 0.270 401 E C -0.270 176.282 176.600 -0.079 0.000 1.021 401 E CA -0.510 55.879 56.400 -0.018 0.000 0.887 401 E CB 0.735 30.441 29.700 0.010 0.000 0.997 401 E HN 0.515 nan 8.360 nan 0.000 0.429 402 A N 3.349 126.099 122.820 -0.116 0.000 2.450 402 A HA 0.183 4.502 4.320 -0.002 0.000 0.255 402 A C 0.688 177.974 177.584 -0.498 0.000 1.096 402 A CA 0.129 52.039 52.037 -0.212 0.000 0.778 402 A CB 0.321 19.231 19.000 -0.150 0.000 1.031 402 A HN 0.745 nan 8.150 nan 0.000 0.494 403 T N -1.306 112.899 114.554 -0.582 0.000 3.209 403 T HA 0.259 4.608 4.350 -0.002 0.000 0.295 403 T C 0.164 174.488 174.700 -0.627 0.000 0.977 403 T CA 0.369 61.892 62.100 -0.963 0.000 0.922 403 T CB -0.320 68.201 68.868 -0.578 0.000 1.152 403 T HN 0.955 nan 8.240 nan 0.000 0.527 404 H N 0.662 119.644 119.070 -0.147 0.000 2.826 404 H HA -0.105 4.450 4.556 -0.002 0.000 0.306 404 H C -0.035 175.261 175.328 -0.054 0.000 1.235 404 H CA 0.248 56.267 56.048 -0.049 0.000 1.150 404 H CB -2.547 27.222 29.762 0.012 0.000 1.409 404 H HN 0.496 nan 8.280 nan 0.000 0.420 405 L N 0.188 121.407 121.223 -0.007 0.000 2.485 405 L HA 0.231 4.570 4.340 -0.002 0.000 0.275 405 L C 1.432 178.333 176.870 0.051 0.000 1.207 405 L CA 0.451 55.289 54.840 -0.002 0.000 0.855 405 L CB 0.441 42.513 42.059 0.021 0.000 1.114 405 L HN 0.450 nan 8.230 nan 0.000 0.485 406 A N 5.396 128.250 122.820 0.057 0.000 2.520 406 A HA 0.349 4.668 4.320 -0.002 0.000 0.235 406 A C -2.154 175.474 177.584 0.074 0.000 1.065 406 A CA -0.915 51.169 52.037 0.077 0.000 0.764 406 A CB -0.498 18.558 19.000 0.092 0.000 1.002 406 A HN 0.463 nan 8.150 nan 0.000 0.502 407 P HA 0.182 nan 4.420 nan 0.000 0.272 407 P C -0.092 177.234 177.300 0.043 0.000 1.240 407 P CA -0.257 62.888 63.100 0.076 0.000 0.791 407 P CB 0.457 32.214 31.700 0.096 0.000 0.978 408 S N -0.278 115.431 115.700 0.015 0.000 2.579 408 S HA 0.223 4.692 4.470 -0.002 0.000 0.275 408 S C 0.009 174.512 174.600 -0.162 0.000 1.345 408 S CA -0.421 57.694 58.200 -0.142 0.000 1.031 408 S CB 0.159 63.185 63.200 -0.289 0.000 0.892 408 S HN 0.153 nan 8.310 nan 0.000 0.529 409 V N 3.024 122.738 119.914 -0.333 0.000 2.398 409 V HA 0.399 4.518 4.120 -0.002 0.000 0.286 409 V C -1.130 174.634 176.094 -0.549 0.000 1.026 409 V CA -0.540 61.539 62.300 -0.368 0.000 0.868 409 V CB 0.631 32.206 31.823 -0.413 0.000 0.982 409 V HN 0.762 nan 8.190 nan 0.000 0.443 410 Y N 4.630 124.722 120.300 -0.345 0.000 2.446 410 Y HA 0.516 5.065 4.550 -0.001 0.000 0.338 410 Y C -2.062 173.640 175.900 -0.330 0.000 1.055 410 Y CA -2.755 55.193 58.100 -0.255 0.000 1.101 410 Y CB 1.605 39.984 38.460 -0.136 0.000 1.221 410 Y HN 0.472 nan 8.280 nan 0.000 0.460 411 P HA 0.004 nan 4.420 nan 0.000 0.265 411 P C -2.029 175.278 177.300 0.012 0.000 1.193 411 P CA -0.924 62.144 63.100 -0.053 0.000 0.765 411 P CB 0.364 32.069 31.700 0.008 0.000 0.823 412 P HA 0.107 nan 4.420 nan 0.000 0.249 412 P C 0.535 177.960 177.300 0.208 0.000 1.229 412 P CA 0.649 63.778 63.100 0.048 0.000 0.788 412 P CB 0.033 31.656 31.700 -0.129 0.000 1.072 413 G N 0.227 109.157 108.800 0.216 0.000 2.549 413 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.404 413 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.404 413 G C -0.445 174.706 174.900 0.418 0.000 1.292 413 G CA -0.581 44.693 45.100 0.289 0.000 0.935 413 G HN -0.048 nan 8.290 nan 0.000 0.512 414 F N -0.295 119.705 119.950 0.084 0.000 3.091 414 F HA -0.069 4.457 4.527 -0.002 0.000 0.288 414 F C 2.211 178.052 175.800 0.067 0.000 0.907 414 F CA 2.389 60.438 58.000 0.082 0.000 1.028 414 F CB -1.366 37.711 39.000 0.128 0.000 1.022 414 F HN 2.556 nan 8.300 nan 0.000 0.665 415 G N -0.808 108.077 108.800 0.142 0.000 2.205 415 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.261 415 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.261 415 G C 0.119 175.081 174.900 0.103 0.000 0.980 415 G CA 0.252 45.410 45.100 0.096 0.000 0.632 415 G HN 0.530 nan 8.290 nan 0.000 0.533 416 E N 0.295 120.585 120.200 0.151 0.000 2.313 416 E HA 0.479 4.828 4.350 -0.002 0.000 0.276 416 E C 0.517 177.178 176.600 0.102 0.000 1.031 416 E CA 0.004 56.487 56.400 0.139 0.000 0.857 416 E CB 1.983 31.809 29.700 0.210 0.000 1.040 416 E HN 0.755 nan 8.360 nan 0.000 0.408 417 V N 0.824 120.785 119.914 0.077 0.000 2.715 417 V HA 0.470 4.589 4.120 -0.002 0.000 0.310 417 V C -0.160 175.966 176.094 0.053 0.000 1.054 417 V CA -1.151 61.184 62.300 0.057 0.000 0.928 417 V CB 1.167 33.020 31.823 0.049 0.000 1.007 417 V HN 0.533 nan 8.190 nan 0.000 0.437 418 L N 3.016 124.243 121.223 0.006 0.000 2.456 418 L HA 0.382 4.722 4.340 -0.002 0.000 0.272 418 L C -0.123 176.608 176.870 -0.233 0.000 1.189 418 L CA -0.093 54.659 54.840 -0.145 0.000 0.846 418 L CB 1.168 43.047 42.059 -0.300 0.000 1.111 418 L HN 0.544 nan 8.230 nan 0.000 0.475 419 V N 3.423 123.145 119.914 -0.321 0.000 2.435 419 V HA 0.411 4.530 4.120 -0.002 0.000 0.290 419 V C -0.325 175.379 176.094 -0.651 0.000 1.030 419 V CA -0.360 61.770 62.300 -0.284 0.000 0.881 419 V CB 1.412 33.195 31.823 -0.067 0.000 0.983 419 V HN 0.353 nan 8.190 nan 0.000 0.445 420 F N 3.705 123.585 119.950 -0.116 0.000 2.522 420 F HA 0.666 5.192 4.527 -0.002 0.000 0.324 420 F C -0.321 175.261 175.800 -0.365 0.000 1.077 420 F CA -0.765 57.198 58.000 -0.062 0.000 0.944 420 F CB 1.604 40.760 39.000 0.259 0.000 1.175 420 F HN 0.282 nan 8.300 nan 0.000 0.468 421 F N 3.757 123.862 119.950 0.258 0.000 2.404 421 F HA 0.525 5.051 4.527 -0.002 0.000 0.354 421 F C -0.094 175.767 175.800 0.101 0.000 1.122 421 F CA -0.795 57.281 58.000 0.126 0.000 1.080 421 F CB 0.979 39.998 39.000 0.032 0.000 1.131 421 F HN 0.090 nan 8.300 nan 0.000 0.471 422 M N 2.181 121.896 119.600 0.191 0.000 2.472 422 M HA 0.529 5.008 4.480 -0.002 0.000 0.331 422 M C -0.569 175.777 176.300 0.076 0.000 1.170 422 M CA -0.555 54.804 55.300 0.099 0.000 1.009 422 M CB 1.905 34.558 32.600 0.089 0.000 1.672 422 M HN 0.432 nan 8.290 nan 0.000 0.453 423 S N 1.017 116.732 115.700 0.026 0.000 2.548 423 S HA 0.512 4.981 4.470 -0.002 0.000 0.286 423 S C -0.729 173.881 174.600 0.016 0.000 1.098 423 S CA -1.029 57.184 58.200 0.022 0.000 0.930 423 S CB 2.301 65.505 63.200 0.006 0.000 1.070 423 S HN 0.455 nan 8.310 nan 0.000 0.480 424 K N 1.575 121.991 120.400 0.027 0.000 2.339 424 K HA 0.344 4.663 4.320 -0.002 0.000 0.286 424 K C -0.437 176.189 176.600 0.044 0.000 1.050 424 K CA -0.169 56.139 56.287 0.035 0.000 0.956 424 K CB 0.422 32.938 32.500 0.026 0.000 0.990 424 K HN 0.413 nan 8.250 nan 0.000 0.475 425 M N 5.771 125.421 119.600 0.083 0.000 2.227 425 M HA 0.344 4.823 4.480 -0.002 0.000 0.335 425 M C -2.503 173.906 176.300 0.183 0.000 1.053 425 M CA -2.490 52.878 55.300 0.113 0.000 0.973 425 M CB 1.081 33.744 32.600 0.106 0.000 1.623 425 M HN 0.299 nan 8.290 nan 0.000 0.434 426 P HA 0.584 nan 4.420 nan 0.000 0.270 426 P C -0.225 177.277 177.300 0.338 0.000 1.223 426 P CA 0.145 63.344 63.100 0.165 0.000 0.785 426 P CB 0.493 32.267 31.700 0.122 0.000 0.923 427 G N 1.110 110.049 108.800 0.231 0.000 2.351 427 G HA2 0.090 4.049 3.960 -0.002 0.000 0.353 427 G HA3 0.090 4.049 3.960 -0.002 0.000 0.353 427 G C -2.977 171.975 174.900 0.086 0.000 1.358 427 G CA -0.773 44.572 45.100 0.407 0.000 0.995 427 G HN 0.425 nan 8.290 nan 0.000 0.611 428 P HA 0.418 nan 4.420 nan 0.000 0.237 428 P C 0.565 177.742 177.300 -0.205 0.000 1.723 428 P CA 1.066 64.149 63.100 -0.030 0.000 0.882 428 P CB 0.183 31.929 31.700 0.077 0.000 1.810 429 G N -0.647 107.741 108.800 -0.686 0.000 2.506 429 G HA2 0.445 4.404 3.960 -0.002 0.000 0.292 429 G HA3 0.445 4.404 3.960 -0.002 0.000 0.292 429 G C -1.456 172.877 174.900 -0.946 0.000 1.425 429 G CA -0.404 44.182 45.100 -0.856 0.000 0.788 429 G HN 0.026 nan 8.290 nan 0.000 0.490 430 A N 0.370 122.894 122.820 -0.493 0.000 3.056 430 A HA 0.602 4.921 4.320 -0.002 0.000 0.274 430 A C -0.755 176.772 177.584 -0.094 0.000 1.661 430 A CA -0.303 51.591 52.037 -0.238 0.000 1.363 430 A CB -0.882 18.063 19.000 -0.092 0.000 1.139 430 A HN 0.478 nan 8.150 nan 0.000 0.598 431 Y N 0.775 121.083 120.300 0.015 0.000 2.316 431 Y HA 0.343 4.892 4.550 -0.001 0.000 0.331 431 Y C 0.587 176.475 175.900 -0.019 0.000 1.083 431 Y CA -1.338 56.762 58.100 0.000 0.000 1.206 431 Y CB 0.726 39.190 38.460 0.006 0.000 1.195 431 Y HN 0.492 nan 8.280 nan 0.000 0.497 432 N N 2.939 121.716 118.700 0.128 0.000 2.399 432 N HA 0.246 4.985 4.740 -0.002 0.000 0.284 432 N C -1.898 173.552 175.510 -0.100 0.000 1.025 432 N CA -0.599 52.467 53.050 0.026 0.000 0.885 432 N CB 2.094 40.607 38.487 0.043 0.000 1.339 432 N HN 0.516 nan 8.380 nan 0.000 0.487 433 L N 5.975 127.121 121.223 -0.129 0.000 2.257 433 L HA 0.605 4.945 4.340 -0.002 0.000 0.290 433 L C -2.447 174.247 176.870 -0.293 0.000 1.044 433 L CA -1.624 53.059 54.840 -0.262 0.000 0.810 433 L CB 1.058 42.998 42.059 -0.199 0.000 1.193 433 L HN 0.366 nan 8.230 nan 0.000 0.425 434 P HA 0.396 nan 4.420 nan 0.000 0.286 434 P C -1.324 175.815 177.300 -0.269 0.000 1.261 434 P CA -0.587 62.288 63.100 -0.375 0.000 0.821 434 P CB 1.342 32.480 31.700 -0.937 0.000 1.013 435 C N 1.077 120.467 119.300 0.151 0.000 3.171 435 C HA 0.519 4.978 4.460 -0.002 0.000 0.308 435 C C 1.631 176.992 174.990 0.618 0.000 1.334 435 C CA -0.794 58.378 59.018 0.256 0.000 1.473 435 C CB 0.172 27.968 27.740 0.092 0.000 1.866 435 C HN 0.495 nan 8.230 nan 0.000 0.465 436 L N 0.313 121.898 121.223 0.602 0.000 2.270 436 L HA 0.289 4.628 4.340 -0.002 0.000 0.210 436 L C 0.221 177.354 176.870 0.438 0.000 1.104 436 L CA 1.097 56.225 54.840 0.480 0.000 0.804 436 L CB -0.201 42.099 42.059 0.401 0.000 0.937 436 L HN 0.593 nan 8.230 nan 0.000 0.450 437 L N -1.202 120.167 121.223 0.243 0.000 2.472 437 L HA 0.418 4.757 4.340 -0.002 0.000 0.260 437 L C -2.574 174.127 176.870 -0.283 0.000 0.963 437 L CA -2.005 52.760 54.840 -0.125 0.000 0.829 437 L CB 2.317 44.384 42.059 0.014 0.000 1.348 437 L HN -0.331 nan 8.230 nan 0.000 0.408 438 P HA 0.014 nan 4.420 nan 0.000 0.269 438 P C -0.050 177.169 177.300 -0.135 0.000 1.209 438 P CA -0.177 62.676 63.100 -0.411 0.000 0.776 438 P CB 0.749 32.100 31.700 -0.583 0.000 0.876 439 Q N 1.950 121.721 119.800 -0.048 0.000 2.135 439 Q HA -0.234 4.105 4.340 -0.002 0.000 0.204 439 Q C 1.284 177.319 176.000 0.058 0.000 0.981 439 Q CA 2.015 57.826 55.803 0.014 0.000 0.856 439 Q CB -0.575 28.171 28.738 0.013 0.000 0.902 439 Q HN 0.383 nan 8.270 nan 0.000 0.425 440 E N -1.345 118.900 120.200 0.076 0.000 2.268 440 E HA -0.121 4.228 4.350 -0.002 0.000 0.195 440 E C 1.281 177.992 176.600 0.185 0.000 0.995 440 E CA 0.687 57.155 56.400 0.113 0.000 0.836 440 E CB -0.208 29.552 29.700 0.100 0.000 0.763 440 E HN 0.431 nan 8.360 nan 0.000 0.491 441 Y N 0.106 120.373 120.300 -0.055 0.000 2.242 441 Y HA -0.067 4.482 4.550 -0.002 0.000 0.291 441 Y C 1.892 177.809 175.900 0.028 0.000 1.137 441 Y CA 0.487 58.562 58.100 -0.043 0.000 1.181 441 Y CB -0.312 38.086 38.460 -0.103 0.000 0.989 441 Y HN 0.059 nan 8.280 nan 0.000 0.527 442 I N -1.137 119.541 120.570 0.181 0.000 2.202 442 I HA -0.310 3.859 4.170 -0.002 0.000 0.242 442 I C 2.266 178.433 176.117 0.083 0.000 1.091 442 I CA 1.521 62.893 61.300 0.120 0.000 1.368 442 I CB -0.465 37.589 38.000 0.089 0.000 1.058 442 I HN 0.029 nan 8.210 nan 0.000 0.410 443 S N -0.629 115.114 115.700 0.072 0.000 2.382 443 S HA -0.272 4.197 4.470 -0.002 0.000 0.228 443 S C 1.935 176.554 174.600 0.031 0.000 1.027 443 S CA 1.491 59.714 58.200 0.038 0.000 0.991 443 S CB -0.554 62.665 63.200 0.032 0.000 0.823 443 S HN 0.521 nan 8.310 nan 0.000 0.469 444 H N 1.427 120.471 119.070 -0.044 0.000 2.321 444 H HA 0.052 4.607 4.556 -0.002 0.000 0.300 444 H C 1.872 177.137 175.328 -0.105 0.000 1.087 444 H CA 1.584 57.572 56.048 -0.100 0.000 1.319 444 H CB -0.280 29.377 29.762 -0.174 0.000 1.379 444 H HN 0.242 nan 8.280 nan 0.000 0.501 445 L N -0.379 120.879 121.223 0.058 0.000 2.093 445 L HA -0.079 4.260 4.340 -0.002 0.000 0.208 445 L C 2.798 179.659 176.870 -0.016 0.000 1.085 445 L CA 0.833 55.686 54.840 0.022 0.000 0.755 445 L CB -0.508 41.618 42.059 0.112 0.000 0.904 445 L HN 0.421 nan 8.230 nan 0.000 0.435 446 A N -1.030 121.787 122.820 -0.005 0.000 1.969 446 A HA -0.197 4.122 4.320 -0.002 0.000 0.218 446 A C 2.536 180.089 177.584 -0.051 0.000 1.169 446 A CA 1.922 53.951 52.037 -0.013 0.000 0.635 446 A CB -0.459 18.539 19.000 -0.003 0.000 0.810 446 A HN 0.378 nan 8.150 nan 0.000 0.445 447 S N -0.691 114.951 115.700 -0.097 0.000 2.362 447 S HA -0.150 4.319 4.470 -0.002 0.000 0.221 447 S C 2.034 176.539 174.600 -0.157 0.000 1.032 447 S CA 1.345 59.469 58.200 -0.128 0.000 0.973 447 S CB -0.335 62.766 63.200 -0.164 0.000 0.849 447 S HN 0.675 nan 8.310 nan 0.000 0.465 448 E N 0.380 120.438 120.200 -0.237 0.000 2.106 448 E HA -0.155 4.194 4.350 -0.002 0.000 0.192 448 E C 0.137 176.672 176.600 -0.108 0.000 0.984 448 E CA 0.989 57.250 56.400 -0.231 0.000 0.806 448 E CB -0.186 29.299 29.700 -0.358 0.000 0.750 448 E HN 0.618 nan 8.360 nan 0.000 0.458 449 Q N -0.588 119.176 119.800 -0.060 0.000 2.451 449 Q HA -0.212 4.127 4.340 -0.002 0.000 0.305 449 Q C -0.510 175.497 176.000 0.012 0.000 1.345 449 Q CA -0.047 55.749 55.803 -0.013 0.000 0.854 449 Q CB -1.965 26.760 28.738 -0.023 0.000 1.162 449 Q HN 0.438 nan 8.270 nan 0.000 0.440 450 A N 1.330 124.185 122.820 0.059 0.000 2.583 450 A HA 0.111 4.430 4.320 -0.002 0.000 0.249 450 A C -0.631 176.990 177.584 0.061 0.000 1.035 450 A CA -0.204 51.903 52.037 0.117 0.000 0.777 450 A CB 0.161 19.374 19.000 0.355 0.000 0.942 450 A HN 0.309 nan 8.150 nan 0.000 0.516 451 P HA 0.052 nan 4.420 nan 0.000 0.245 451 P C 0.381 177.651 177.300 -0.050 0.000 1.206 451 P CA 0.935 64.029 63.100 -0.010 0.000 0.781 451 P CB 0.398 32.094 31.700 -0.006 0.000 0.994 452 T N 0.703 115.226 114.554 -0.051 0.000 3.448 452 T HA 0.246 4.595 4.350 -0.002 0.000 0.271 452 T C 0.405 174.806 174.700 -0.497 0.000 1.002 452 T CA -0.383 61.617 62.100 -0.166 0.000 0.995 452 T CB -0.091 68.750 68.868 -0.045 0.000 1.153 452 T HN -0.109 nan 8.240 nan 0.000 0.510 453 I N 2.708 122.944 120.570 -0.557 0.000 2.668 453 I HA 0.227 4.396 4.170 -0.002 0.000 0.285 453 I C 1.305 176.645 176.117 -1.295 0.000 1.168 453 I CA 0.307 60.941 61.300 -1.110 0.000 1.424 453 I CB -0.070 37.615 38.000 -0.525 0.000 1.377 453 I HN 0.307 nan 8.210 nan 0.000 0.560 454 G N 5.288 112.797 108.800 -2.151 0.000 2.574 454 G HA2 0.246 4.205 3.960 -0.002 0.000 0.248 454 G HA3 0.246 4.205 3.960 -0.002 0.000 0.248 454 G C 0.667 175.284 174.900 -0.471 0.000 1.422 454 G CA -0.249 44.241 45.100 -1.017 0.000 1.051 454 G HN 0.673 nan 8.290 nan 0.000 0.560 455 E N -0.522 119.551 120.200 -0.212 0.000 2.107 455 E HA 0.271 4.620 4.350 -0.002 0.000 0.191 455 E C 0.777 177.281 176.600 -0.160 0.000 0.982 455 E CA 0.936 57.241 56.400 -0.158 0.000 0.809 455 E CB 0.179 29.791 29.700 -0.147 0.000 0.756 455 E HN 0.442 nan 8.360 nan 0.000 0.459 456 A N 0.349 123.114 122.820 -0.091 0.000 2.566 456 A HA 0.642 4.961 4.320 -0.002 0.000 0.297 456 A C -1.517 176.076 177.584 0.014 0.000 1.059 456 A CA -0.455 51.435 52.037 -0.245 0.000 0.691 456 A CB 1.525 20.185 19.000 -0.566 0.000 1.282 456 A HN 0.083 nan 8.150 nan 0.000 0.401 457 A N 1.344 124.101 122.820 -0.105 0.000 2.260 457 A HA 0.599 4.918 4.320 -0.002 0.000 0.308 457 A C -0.326 177.100 177.584 -0.262 0.000 1.254 457 A CA -0.396 51.495 52.037 -0.243 0.000 0.874 457 A CB 0.145 18.933 19.000 -0.355 0.000 1.153 457 A HN 1.756 nan 8.150 nan 0.000 0.527 458 L N 4.156 125.145 121.223 -0.389 0.000 2.360 458 L HA 0.499 4.838 4.340 -0.002 0.000 0.276 458 L C -0.615 176.070 176.870 -0.308 0.000 1.121 458 L CA 0.467 55.088 54.840 -0.364 0.000 0.845 458 L CB -0.015 41.715 42.059 -0.547 0.000 1.143 458 L HN 0.593 nan 8.230 nan 0.000 0.452 459 L N 5.168 126.365 121.223 -0.044 0.000 2.333 459 L HA 0.549 4.888 4.340 -0.002 0.000 0.269 459 L C -0.559 176.494 176.870 0.305 0.000 1.010 459 L CA -0.859 54.038 54.840 0.095 0.000 0.818 459 L CB 1.754 43.977 42.059 0.274 0.000 1.306 459 L HN 0.606 nan 8.230 nan 0.000 0.430 460 H N -0.017 119.189 119.070 0.226 0.000 2.492 460 H HA 0.273 4.828 4.556 -0.002 0.000 0.345 460 H C -1.460 174.049 175.328 0.301 0.000 1.136 460 H CA -0.689 55.518 56.048 0.264 0.000 1.202 460 H CB 2.360 32.195 29.762 0.122 0.000 1.524 460 H HN 0.423 nan 8.280 nan 0.000 0.506 461 Y N 3.448 123.892 120.300 0.239 0.000 2.425 461 Y HA 0.295 4.844 4.550 -0.002 0.000 0.347 461 Y C -1.052 174.806 175.900 -0.071 0.000 0.976 461 Y CA -0.665 57.324 58.100 -0.185 0.000 1.190 461 Y CB 0.181 38.423 38.460 -0.363 0.000 1.136 461 Y HN 0.302 nan 8.280 nan 0.000 0.517 462 V N 5.940 125.616 119.914 -0.396 0.000 2.513 462 V HA 0.161 4.280 4.120 -0.002 0.000 0.299 462 V C -0.552 175.316 176.094 -0.377 0.000 1.035 462 V CA -1.136 61.009 62.300 -0.259 0.000 0.889 462 V CB 1.825 33.591 31.823 -0.096 0.000 0.988 462 V HN 0.687 nan 8.190 nan 0.000 0.440 463 D N 5.602 125.852 120.400 -0.249 0.000 2.339 463 D HA 0.249 4.888 4.640 -0.002 0.000 0.256 463 D C -1.590 174.629 176.300 -0.134 0.000 1.214 463 D CA -1.384 52.498 54.000 -0.196 0.000 0.877 463 D CB 1.813 42.540 40.800 -0.122 0.000 1.111 463 D HN 0.210 nan 8.370 nan 0.000 0.478 464 P HA -0.098 nan 4.420 nan 0.000 0.216 464 P C 0.552 177.818 177.300 -0.057 0.000 1.150 464 P CA 0.906 63.955 63.100 -0.085 0.000 0.837 464 P CB 0.305 31.958 31.700 -0.077 0.000 0.786 465 D N -1.362 119.006 120.400 -0.053 0.000 2.091 465 D HA -0.114 4.526 4.640 -0.002 0.000 0.199 465 D C 1.936 178.217 176.300 -0.032 0.000 0.980 465 D CA 1.931 55.909 54.000 -0.037 0.000 0.831 465 D CB -0.391 40.390 40.800 -0.031 0.000 0.987 465 D HN 0.179 nan 8.370 nan 0.000 0.460 466 T N -3.752 110.780 114.554 -0.036 0.000 3.054 466 T HA 0.217 4.566 4.350 -0.002 0.000 0.259 466 T C 1.775 176.458 174.700 -0.028 0.000 1.092 466 T CA 0.781 62.864 62.100 -0.028 0.000 1.121 466 T CB 0.271 69.123 68.868 -0.028 0.000 0.912 466 T HN 0.215 nan 8.240 nan 0.000 0.489 467 G N 1.712 110.489 108.800 -0.038 0.000 2.162 467 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.260 467 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.260 467 G C 0.140 175.022 174.900 -0.030 0.000 0.976 467 G CA 0.210 45.291 45.100 -0.032 0.000 0.655 467 G HN 0.859 nan 8.290 nan 0.000 0.533 468 R N 0.415 120.891 120.500 -0.040 0.000 2.489 468 R HA 0.285 4.624 4.340 -0.002 0.000 0.287 468 R C 0.432 176.703 176.300 -0.048 0.000 1.053 468 R CA -0.229 55.848 56.100 -0.037 0.000 1.036 468 R CB 0.191 30.472 30.300 -0.033 0.000 0.966 468 R HN 0.193 nan 8.270 nan 0.000 0.432 469 N N 4.740 123.409 118.700 -0.052 0.000 2.405 469 N HA -0.003 4.736 4.740 -0.002 0.000 0.260 469 N C 0.379 175.871 175.510 -0.030 0.000 1.152 469 N CA 0.162 53.164 53.050 -0.080 0.000 0.948 469 N CB 0.567 38.900 38.487 -0.256 0.000 1.111 469 N HN 0.653 nan 8.380 nan 0.000 0.485 470 L N 1.924 123.173 121.223 0.042 0.000 2.509 470 L HA 0.371 4.710 4.340 -0.002 0.000 0.222 470 L C 1.203 178.201 176.870 0.213 0.000 1.123 470 L CA 0.117 55.031 54.840 0.125 0.000 0.856 470 L CB -0.387 41.772 42.059 0.167 0.000 0.985 470 L HN 0.680 nan 8.230 nan 0.000 0.456 471 G N -0.250 108.700 108.800 0.250 0.000 2.358 471 G HA2 0.136 4.095 3.960 -0.002 0.000 0.301 471 G HA3 0.136 4.095 3.960 -0.002 0.000 0.301 471 G C -1.559 173.584 174.900 0.406 0.000 1.539 471 G CA -0.837 44.419 45.100 0.260 0.000 0.893 471 G HN -0.045 nan 8.290 nan 0.000 0.636 472 E N -0.127 120.220 120.200 0.245 0.000 2.249 472 E HA 0.634 4.983 4.350 -0.002 0.000 0.280 472 E C -0.977 175.765 176.600 0.237 0.000 1.016 472 E CA -0.195 56.412 56.400 0.345 0.000 0.830 472 E CB 1.644 31.487 29.700 0.239 0.000 1.081 472 E HN 0.309 nan 8.360 nan 0.000 0.395 473 F N 0.940 121.042 119.950 0.253 0.000 2.620 473 F HA 0.450 4.976 4.527 -0.002 0.000 0.320 473 F C 0.026 175.877 175.800 0.085 0.000 1.069 473 F CA -1.065 57.048 58.000 0.190 0.000 0.953 473 F CB 1.983 41.126 39.000 0.238 0.000 1.322 473 F HN 0.083 nan 8.300 nan 0.000 0.479 474 K N 1.051 121.589 120.400 0.232 0.000 2.324 474 K HA 0.793 5.112 4.320 -0.002 0.000 0.253 474 K C -1.269 175.319 176.600 -0.020 0.000 0.932 474 K CA -0.835 55.458 56.287 0.011 0.000 0.799 474 K CB 2.162 34.593 32.500 -0.114 0.000 1.154 474 K HN 0.621 nan 8.250 nan 0.000 0.425 475 A N 2.903 125.636 122.820 -0.145 0.000 2.304 475 A HA 0.532 4.851 4.320 -0.002 0.000 0.323 475 A C -1.366 176.017 177.584 -0.335 0.000 1.195 475 A CA -0.466 51.486 52.037 -0.143 0.000 0.826 475 A CB 0.248 19.219 19.000 -0.048 0.000 1.184 475 A HN 0.658 nan 8.150 nan 0.000 0.496 476 Y N 2.381 122.403 120.300 -0.463 0.000 2.419 476 Y HA 0.363 4.912 4.550 -0.002 0.000 0.328 476 Y C -1.445 174.247 175.900 -0.346 0.000 1.162 476 Y CA -1.691 56.105 58.100 -0.505 0.000 1.174 476 Y CB 1.304 39.184 38.460 -0.967 0.000 1.228 476 Y HN 0.547 nan 8.280 nan 0.000 0.473 477 P HA -0.197 nan 4.420 nan 0.000 0.217 477 P C 0.527 177.842 177.300 0.026 0.000 1.151 477 P CA 1.759 64.841 63.100 -0.029 0.000 0.849 477 P CB 0.283 31.959 31.700 -0.039 0.000 0.787 478 D N -1.892 118.546 120.400 0.064 0.000 2.371 478 D HA 0.078 4.717 4.640 -0.002 0.000 0.221 478 D C 1.263 177.691 176.300 0.214 0.000 0.986 478 D CA 1.265 55.369 54.000 0.174 0.000 0.899 478 D CB -0.526 40.464 40.800 0.316 0.000 0.902 478 D HN 0.184 nan 8.370 nan 0.000 0.530 479 G N 0.563 109.432 108.800 0.116 0.000 2.309 479 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.183 479 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.183 479 G C -0.166 174.898 174.900 0.273 0.000 1.063 479 G CA -0.183 45.023 45.100 0.175 0.000 0.768 479 G HN 0.315 nan 8.290 nan 0.000 0.490 480 F N -1.960 118.087 119.950 0.163 0.000 2.626 480 F HA 0.897 5.423 4.527 -0.002 0.000 0.311 480 F C -0.936 174.963 175.800 0.165 0.000 1.088 480 F CA -2.170 55.904 58.000 0.124 0.000 0.949 480 F CB 1.089 40.114 39.000 0.042 0.000 1.322 480 F HN 0.028 nan 8.300 nan 0.000 0.461 481 L N 1.646 123.045 121.223 0.293 0.000 2.330 481 L HA 0.850 5.189 4.340 -0.002 0.000 0.271 481 L C 0.125 177.186 176.870 0.319 0.000 1.013 481 L CA -0.166 54.802 54.840 0.213 0.000 0.816 481 L CB 2.300 44.392 42.059 0.054 0.000 1.287 481 L HN 1.025 nan 8.230 nan 0.000 0.435 482 T N -1.497 113.270 114.554 0.356 0.000 2.865 482 T HA 0.846 5.195 4.350 -0.002 0.000 0.294 482 T C -0.472 174.348 174.700 0.200 0.000 1.119 482 T CA -0.707 61.569 62.100 0.294 0.000 1.007 482 T CB 1.596 70.681 68.868 0.361 0.000 1.225 482 T HN 0.930 nan 8.240 nan 0.000 0.515 483 C N -0.335 118.980 119.300 0.025 0.000 3.332 483 C HA 0.882 5.341 4.460 -0.002 0.000 0.329 483 C C -1.061 173.880 174.990 -0.082 0.000 1.434 483 C CA -0.848 58.041 59.018 -0.214 0.000 1.314 483 C CB 0.761 28.042 27.740 -0.765 0.000 1.664 483 C HN 0.893 nan 8.230 nan 0.000 0.457 484 V N 2.628 122.481 119.914 -0.101 0.000 2.334 484 V HA 0.450 4.569 4.120 -0.002 0.000 0.281 484 V C -2.191 173.869 176.094 -0.057 0.000 1.016 484 V CA -1.050 61.232 62.300 -0.031 0.000 0.832 484 V CB 1.145 32.973 31.823 0.008 0.000 0.999 484 V HN 0.819 nan 8.190 nan 0.000 0.439 485 P HA 0.101 nan 4.420 nan 0.000 0.269 485 P C -0.218 177.075 177.300 -0.011 0.000 1.215 485 P CA -0.157 62.930 63.100 -0.023 0.000 0.780 485 P CB 0.497 32.197 31.700 -0.001 0.000 0.898 486 N N 1.231 119.928 118.700 -0.005 0.000 3.324 486 N HA 0.403 5.142 4.740 -0.002 0.000 0.302 486 N C -0.120 175.394 175.510 0.007 0.000 1.360 486 N CA 0.400 53.452 53.050 0.002 0.000 1.190 486 N CB -0.872 37.618 38.487 0.005 0.000 1.462 486 N HN 0.665 nan 8.380 nan 0.000 0.532 487 G N -0.255 108.549 108.800 0.006 0.000 2.662 487 G HA2 -0.036 3.923 3.960 -0.002 0.000 0.686 487 G HA3 -0.036 3.923 3.960 -0.002 0.000 0.686 487 G C 0.616 175.522 174.900 0.010 0.000 1.271 487 G CA -0.397 44.708 45.100 0.008 0.000 0.816 487 G HN 0.482 nan 8.290 nan 0.000 0.608 488 A N -0.149 122.676 122.820 0.009 0.000 2.070 488 A HA 0.272 4.591 4.320 -0.002 0.000 0.220 488 A C 2.538 180.131 177.584 0.016 0.000 1.159 488 A CA 2.966 55.009 52.037 0.010 0.000 0.656 488 A CB -0.311 18.693 19.000 0.006 0.000 0.800 488 A HN 2.066 nan 8.150 nan 0.000 0.453 489 S N -1.344 114.366 115.700 0.016 0.000 2.548 489 S HA 0.162 4.631 4.470 -0.002 0.000 0.215 489 S C 0.598 175.213 174.600 0.025 0.000 0.976 489 S CA 0.703 58.915 58.200 0.020 0.000 0.908 489 S CB -0.238 62.972 63.200 0.017 0.000 0.781 489 S HN 0.570 nan 8.310 nan 0.000 0.519 490 S N 0.083 115.798 115.700 0.025 0.000 2.721 490 S HA 0.719 5.188 4.470 -0.002 0.000 0.264 490 S C -0.216 174.400 174.600 0.028 0.000 1.161 490 S CA -0.060 58.158 58.200 0.029 0.000 1.113 490 S CB 0.602 63.817 63.200 0.025 0.000 1.079 490 S HN 0.509 nan 8.310 nan 0.000 0.479 491 G N 3.477 112.300 108.800 0.039 0.000 2.947 491 G HA2 0.635 4.594 3.960 -0.002 0.000 0.293 491 G HA3 0.635 4.594 3.960 -0.002 0.000 0.293 491 G C -2.442 172.497 174.900 0.066 0.000 1.243 491 G CA -0.922 44.200 45.100 0.037 0.000 0.802 491 G HN 0.359 nan 8.290 nan 0.000 0.560 492 P HA -0.108 nan 4.420 nan 0.000 0.220 492 P C 1.602 178.959 177.300 0.095 0.000 1.148 492 P CA 1.309 64.496 63.100 0.145 0.000 0.803 492 P CB 0.081 31.907 31.700 0.210 0.000 0.782 493 Q N 0.317 120.168 119.800 0.085 0.000 2.297 493 Q HA -0.180 4.159 4.340 -0.002 0.000 0.208 493 Q C 1.378 177.423 176.000 0.074 0.000 0.981 493 Q CA 1.580 57.430 55.803 0.078 0.000 0.876 493 Q CB -1.035 27.752 28.738 0.082 0.000 0.921 493 Q HN 0.253 nan 8.270 nan 0.000 0.446 494 Q N 0.302 120.146 119.800 0.074 0.000 2.425 494 Q HA 0.335 4.674 4.340 -0.002 0.000 0.204 494 Q C 0.188 176.241 176.000 0.089 0.000 0.933 494 Q CA 0.066 55.913 55.803 0.072 0.000 0.939 494 Q CB 0.388 29.162 28.738 0.061 0.000 1.044 494 Q HN 0.330 nan 8.270 nan 0.000 0.513 495 L N 2.320 123.609 121.223 0.109 0.000 2.418 495 L HA 0.296 4.635 4.340 -0.002 0.000 0.265 495 L C -1.807 175.161 176.870 0.162 0.000 1.143 495 L CA -2.021 52.914 54.840 0.158 0.000 0.809 495 L CB 0.201 42.371 42.059 0.186 0.000 1.124 495 L HN 0.050 nan 8.230 nan 0.000 0.456 496 P HA -0.001 nan 4.420 nan 0.000 0.272 496 P C 0.196 177.627 177.300 0.219 0.000 1.223 496 P CA -0.221 62.969 63.100 0.150 0.000 0.784 496 P CB 1.273 33.032 31.700 0.097 0.000 0.923 497 I N 1.393 122.057 120.570 0.157 0.000 3.883 497 I HA -0.005 4.164 4.170 -0.002 0.000 0.326 497 I C 1.133 177.347 176.117 0.162 0.000 1.283 497 I CA 0.249 61.659 61.300 0.184 0.000 1.161 497 I CB -0.829 37.249 38.000 0.130 0.000 1.012 497 I HN 0.252 nan 8.210 nan 0.000 0.421 498 N N -0.288 118.467 118.700 0.092 0.000 2.276 498 N HA 0.161 4.900 4.740 -0.002 0.000 0.212 498 N C 0.648 176.109 175.510 -0.082 0.000 1.127 498 N CA 0.109 53.171 53.050 0.021 0.000 0.834 498 N CB -0.482 38.006 38.487 0.002 0.000 1.014 498 N HN 0.192 nan 8.380 nan 0.000 0.491 499 G N -0.341 108.350 108.800 -0.181 0.000 2.547 499 G HA2 0.519 4.478 3.960 -0.002 0.000 0.291 499 G HA3 0.519 4.478 3.960 -0.002 0.000 0.291 499 G C -1.001 173.627 174.900 -0.453 0.000 1.211 499 G CA -0.436 44.247 45.100 -0.696 0.000 0.950 499 G HN 0.066 nan 8.290 nan 0.000 0.504 500 V N 0.194 119.796 119.914 -0.520 0.000 2.588 500 V HA 0.378 4.497 4.120 -0.002 0.000 0.304 500 V C -0.972 175.028 176.094 -0.156 0.000 1.042 500 V CA -0.673 61.516 62.300 -0.186 0.000 0.877 500 V CB 1.540 33.297 31.823 -0.110 0.000 0.996 500 V HN 0.522 nan 8.190 nan 0.000 0.425 501 F N 3.526 123.588 119.950 0.187 0.000 2.427 501 F HA 0.516 5.042 4.527 -0.001 0.000 0.352 501 F C 0.301 176.145 175.800 0.073 0.000 1.100 501 F CA -0.158 57.953 58.000 0.186 0.000 1.191 501 F CB 1.392 40.538 39.000 0.243 0.000 1.128 501 F HN 0.155 nan 8.300 nan 0.000 0.533 502 V N 5.217 125.294 119.914 0.271 0.000 2.487 502 V HA 0.218 4.337 4.120 -0.002 0.000 0.298 502 V C -0.497 175.666 176.094 0.115 0.000 1.028 502 V CA -1.152 61.227 62.300 0.132 0.000 0.860 502 V CB 1.547 33.405 31.823 0.059 0.000 0.991 502 V HN 0.507 nan 8.190 nan 0.000 0.427 503 F N 4.822 124.745 119.950 -0.046 0.000 2.543 503 F HA 0.294 4.820 4.527 -0.002 0.000 0.375 503 F C 0.841 176.525 175.800 -0.195 0.000 1.075 503 F CA 0.468 58.400 58.000 -0.113 0.000 1.225 503 F CB 1.033 40.005 39.000 -0.046 0.000 1.099 503 F HN 0.293 nan 8.300 nan 0.000 0.561 504 V N 3.584 122.886 119.914 -1.021 0.000 2.599 504 V HA 0.167 4.286 4.120 -0.002 0.000 0.237 504 V C 0.388 175.732 176.094 -1.250 0.000 1.081 504 V CA 1.173 62.912 62.300 -0.935 0.000 1.107 504 V CB -0.031 31.312 31.823 -0.800 0.000 0.808 504 V HN 0.888 nan 8.190 nan 0.000 0.486 505 S N -2.746 112.013 115.700 -1.570 0.000 2.611 505 S HA 0.396 4.865 4.470 -0.002 0.000 0.270 505 S C -1.901 172.219 174.600 -0.801 0.000 1.131 505 S CA -1.017 56.525 58.200 -1.095 0.000 0.826 505 S CB 0.335 63.242 63.200 -0.490 0.000 1.095 505 S HN 0.217 nan 8.310 nan 0.000 0.461 506 W N 1.576 122.825 121.300 -0.085 0.000 2.238 506 W HA 0.559 5.218 4.660 -0.001 0.000 0.321 506 W C 0.461 176.876 176.519 -0.172 0.000 1.293 506 W CA -0.163 57.143 57.345 -0.065 0.000 1.204 506 W CB 1.270 30.726 29.460 -0.005 0.000 1.167 506 W HN 0.732 nan 8.180 nan 0.000 0.553 507 V N 0.108 120.041 119.914 0.032 0.000 3.141 507 V HA 0.610 4.729 4.120 -0.002 0.000 0.312 507 V C 0.063 176.146 176.094 -0.019 0.000 1.157 507 V CA -1.355 60.895 62.300 -0.082 0.000 1.041 507 V CB 1.120 32.694 31.823 -0.415 0.000 1.071 507 V HN 0.457 nan 8.190 nan 0.000 0.441 508 S N 0.198 115.923 115.700 0.040 0.000 2.568 508 S HA 0.130 4.599 4.470 -0.002 0.000 0.282 508 S C 1.267 175.806 174.600 -0.101 0.000 1.338 508 S CA 0.684 58.886 58.200 0.002 0.000 1.045 508 S CB 0.377 63.640 63.200 0.105 0.000 0.873 508 S HN 1.046 nan 8.310 nan 0.000 0.516 509 R N 2.286 122.605 120.500 -0.301 0.000 2.154 509 R HA -0.128 4.211 4.340 -0.002 0.000 0.248 509 R C 0.752 176.796 176.300 -0.426 0.000 1.155 509 R CA 2.130 57.964 56.100 -0.443 0.000 0.979 509 R CB -0.357 29.505 30.300 -0.730 0.000 0.869 509 R HN 0.751 nan 8.270 nan 0.000 0.452 510 F N -1.012 118.920 119.950 -0.031 0.000 2.693 510 F HA 0.155 4.681 4.527 -0.002 0.000 0.303 510 F C 0.112 175.867 175.800 -0.076 0.000 1.097 510 F CA -0.970 56.927 58.000 -0.171 0.000 1.330 510 F CB -0.637 38.204 39.000 -0.265 0.000 1.067 510 F HN -0.069 nan 8.300 nan 0.000 0.565 511 Y N 2.541 122.850 120.300 0.015 0.000 2.805 511 Y HA 0.033 4.582 4.550 -0.002 0.000 0.331 511 Y C 0.649 176.568 175.900 0.032 0.000 1.241 511 Y CA -0.253 57.858 58.100 0.018 0.000 1.546 511 Y CB 0.163 38.613 38.460 -0.017 0.000 1.248 511 Y HN 0.056 nan 8.280 nan 0.000 0.559 512 Q N 5.780 125.357 119.800 -0.372 0.000 2.322 512 Q HA 0.381 4.720 4.340 -0.002 0.000 0.256 512 Q C -1.253 174.633 176.000 -0.191 0.000 0.960 512 Q CA -0.193 55.504 55.803 -0.177 0.000 0.934 512 Q CB 0.514 29.166 28.738 -0.142 0.000 1.200 512 Q HN 0.765 nan 8.270 nan 0.000 0.435 513 L N 3.071 124.322 121.223 0.047 0.000 2.417 513 L HA 0.299 4.638 4.340 -0.002 0.000 0.268 513 L C 0.440 177.336 176.870 0.042 0.000 1.158 513 L CA -0.380 54.527 54.840 0.112 0.000 0.819 513 L CB 0.681 42.814 42.059 0.124 0.000 1.112 513 L HN 0.523 nan 8.230 nan 0.000 0.458 514 K N 4.081 124.514 120.400 0.055 0.000 2.368 514 K HA 0.228 4.547 4.320 -0.002 0.000 0.282 514 K C -2.316 174.288 176.600 0.006 0.000 1.035 514 K CA -1.363 54.939 56.287 0.026 0.000 0.973 514 K CB 0.777 33.299 32.500 0.036 0.000 0.957 514 K HN 0.188 nan 8.250 nan 0.000 0.474 515 P HA -0.118 nan 4.420 nan 0.000 0.267 515 P C -0.274 177.008 177.300 -0.030 0.000 1.200 515 P CA -0.456 62.631 63.100 -0.021 0.000 0.772 515 P CB 0.515 32.211 31.700 -0.007 0.000 0.855 516 V N 0.000 119.877 119.914 -0.062 0.000 2.409 516 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 516 V CA 0.000 62.277 62.300 -0.038 0.000 1.235 516 V CB 0.000 31.784 31.823 -0.065 0.000 1.184 516 V HN 0.000 nan 8.190 nan 0.000 0.556