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_A DATA FIRST_RESID 231 DATA SEQUENCE FTLPNLPLSS LSNSRAPLPI SSMGISPDNV QSVQFQNGRC TLDGRLVGTT DATA SEQUENCE PVSLSHVAKI RGTSNGTVIN LTELDGTPFH PFEGPAPIGF PDLGGCDWHI DATA SEQUENCE NMTQFGHSSQ TQYDVDTTPD TFVPHLGSIQ ANGIGSGNYV GVLSWISPPS DATA SEQUENCE HPSGSQVDLW KIPNYGSSIT EATHLAPSVY PPGFGEVLVF FMSKMPGPGA DATA SEQUENCE YNLPCLLPQE YISHLASEQA PTVGEAALLH YVDPDTGRNL GEFKAYPDGF DATA SEQUENCE LTCVPNGASG PQQLPINGVF VFVSWVSRFY QLKPV 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 0.000 175.522 175.800 -0.463 0.000 0.967 231 F CA 0.000 57.701 58.000 -0.499 0.000 1.383 231 F CB 0.000 38.398 39.000 -1.003 0.000 1.145 232 T N 3.797 117.759 114.554 -0.986 0.000 2.903 232 T HA 0.823 5.173 4.350 -0.001 0.000 0.299 232 T C -1.330 172.914 174.700 -0.761 0.000 1.093 232 T CA -0.849 60.898 62.100 -0.587 0.000 1.002 232 T CB 1.943 70.686 68.868 -0.208 0.000 1.127 232 T HN 0.700 nan 8.240 nan 0.000 0.488 233 L N 1.373 122.264 121.223 -0.554 0.000 2.332 233 L HA 0.599 4.938 4.340 -0.001 0.000 0.269 233 L C -2.335 173.978 176.870 -0.929 0.000 1.016 233 L CA -2.943 51.420 54.840 -0.795 0.000 0.809 233 L CB 1.660 43.401 42.059 -0.531 0.000 1.280 233 L HN 0.455 nan 8.230 nan 0.000 0.447 234 P HA -0.039 nan 4.420 nan 0.000 0.262 234 P C -0.783 176.326 177.300 -0.318 0.000 1.182 234 P CA 0.055 62.728 63.100 -0.711 0.000 0.761 234 P CB 0.261 31.660 31.700 -0.502 0.000 0.795 235 N N 3.949 122.539 118.700 -0.183 0.000 3.245 235 N HA 0.172 4.911 4.740 -0.001 0.000 0.296 235 N C -1.244 174.238 175.510 -0.048 0.000 1.254 235 N CA 0.186 53.182 53.050 -0.089 0.000 1.190 235 N CB -0.905 37.544 38.487 -0.062 0.000 1.460 235 N HN 0.298 nan 8.380 nan 0.000 0.538 236 L N 1.616 122.825 121.223 -0.023 0.000 2.455 236 L HA 0.565 4.904 4.340 -0.001 0.000 0.264 236 L C -2.322 174.574 176.870 0.045 0.000 0.968 236 L CA -2.035 52.812 54.840 0.013 0.000 0.827 236 L CB 2.841 44.917 42.059 0.029 0.000 1.317 236 L HN 0.148 nan 8.230 nan 0.000 0.407 237 P HA 0.145 nan 4.420 nan 0.000 0.271 237 P C 0.777 178.124 177.300 0.079 0.000 1.218 237 P CA -0.308 62.809 63.100 0.030 0.000 0.780 237 P CB 1.121 32.823 31.700 0.003 0.000 0.901 238 L N 1.854 123.150 121.223 0.122 0.000 2.079 238 L HA -0.214 4.126 4.340 -0.001 0.000 0.210 238 L C 2.407 179.337 176.870 0.100 0.000 1.081 238 L CA 2.311 57.235 54.840 0.141 0.000 0.752 238 L CB -1.035 41.168 42.059 0.239 0.000 0.896 238 L HN 0.458 nan 8.230 nan 0.000 0.433 239 S N -1.205 114.550 115.700 0.090 0.000 2.507 239 S HA -0.105 4.364 4.470 -0.001 0.000 0.235 239 S C 1.835 176.465 174.600 0.049 0.000 0.988 239 S CA 0.835 59.076 58.200 0.069 0.000 0.944 239 S CB -0.390 62.846 63.200 0.061 0.000 0.762 239 S HN 0.538 nan 8.310 nan 0.000 0.526 240 S N 0.381 116.108 115.700 0.045 0.000 2.575 240 S HA 0.400 4.869 4.470 -0.001 0.000 0.215 240 S C 0.432 175.052 174.600 0.034 0.000 0.966 240 S CA -0.666 57.555 58.200 0.035 0.000 0.911 240 S CB -0.419 62.799 63.200 0.030 0.000 0.780 240 S HN 0.475 nan 8.310 nan 0.000 0.514 241 L N 0.476 121.720 121.223 0.034 0.000 2.347 241 L HA 0.643 4.982 4.340 -0.001 0.000 0.268 241 L C 0.311 177.185 176.870 0.007 0.000 1.019 241 L CA -0.914 53.937 54.840 0.019 0.000 0.806 241 L CB 1.548 43.607 42.059 0.000 0.000 1.339 241 L HN 0.110 nan 8.230 nan 0.000 0.463 242 S N -0.172 115.523 115.700 -0.008 0.000 2.578 242 S HA 0.297 4.766 4.470 -0.001 0.000 0.301 242 S C -0.356 174.229 174.600 -0.024 0.000 1.091 242 S CA -0.723 57.472 58.200 -0.007 0.000 1.032 242 S CB 1.240 64.439 63.200 -0.001 0.000 1.064 242 S HN 0.591 nan 8.310 nan 0.000 0.508 243 N N 1.019 119.713 118.700 -0.010 0.000 2.374 243 N HA -0.024 4.716 4.740 -0.001 0.000 0.241 243 N C 0.859 176.353 175.510 -0.025 0.000 1.262 243 N CA 0.608 53.649 53.050 -0.015 0.000 0.880 243 N CB 0.809 39.279 38.487 -0.027 0.000 1.105 243 N HN 0.712 nan 8.380 nan 0.000 0.438 244 S N 1.805 117.493 115.700 -0.021 0.000 2.540 244 S HA 0.227 4.697 4.470 -0.001 0.000 0.218 244 S C 1.075 175.655 174.600 -0.032 0.000 0.977 244 S CA -0.227 57.967 58.200 -0.010 0.000 0.918 244 S CB 0.387 63.600 63.200 0.022 0.000 0.806 244 S HN 0.575 nan 8.310 nan 0.000 0.496 245 R N 0.745 121.195 120.500 -0.084 0.000 2.365 245 R HA 0.597 4.936 4.340 -0.001 0.000 0.223 245 R C 0.214 176.417 176.300 -0.162 0.000 0.899 245 R CA 0.552 56.568 56.100 -0.140 0.000 1.059 245 R CB 0.933 31.086 30.300 -0.243 0.000 1.086 245 R HN 0.426 nan 8.270 nan 0.000 0.522 246 A N 1.189 123.934 122.820 -0.124 0.000 2.608 246 A HA 0.391 4.710 4.320 -0.001 0.000 0.292 246 A C -2.730 174.812 177.584 -0.069 0.000 1.066 246 A CA -1.307 50.657 52.037 -0.121 0.000 0.676 246 A CB 1.326 20.241 19.000 -0.142 0.000 1.277 246 A HN -0.140 nan 8.150 nan 0.000 0.413 247 P HA 0.363 nan 4.420 nan 0.000 0.230 247 P C -1.045 176.247 177.300 -0.015 0.000 1.791 247 P CA 0.425 63.511 63.100 -0.024 0.000 1.020 247 P CB -0.567 31.123 31.700 -0.017 0.000 1.977 248 L N 2.581 123.795 121.223 -0.015 0.000 2.381 248 L HA 0.524 4.863 4.340 -0.001 0.000 0.268 248 L C -2.436 174.437 176.870 0.005 0.000 0.997 248 L CA -3.132 51.706 54.840 -0.005 0.000 0.818 248 L CB 2.500 44.553 42.059 -0.010 0.000 1.310 248 L HN -0.130 nan 8.230 nan 0.000 0.416 249 P HA 0.044 nan 4.420 nan 0.000 0.267 249 P C -0.575 176.744 177.300 0.032 0.000 1.200 249 P CA -0.172 62.941 63.100 0.022 0.000 0.772 249 P CB 0.349 32.063 31.700 0.023 0.000 0.855 250 I N 2.290 122.886 120.570 0.044 0.000 2.533 250 I HA -0.026 4.144 4.170 -0.001 0.000 0.284 250 I C 1.445 177.608 176.117 0.077 0.000 1.109 250 I CA 0.856 62.202 61.300 0.075 0.000 1.412 250 I CB 0.338 38.399 38.000 0.101 0.000 1.396 250 I HN 0.448 nan 8.210 nan 0.000 0.543 251 S N 3.209 118.956 115.700 0.078 0.000 2.506 251 S HA 0.199 4.668 4.470 -0.001 0.000 0.219 251 S C 0.493 175.141 174.600 0.081 0.000 1.031 251 S CA 0.025 58.265 58.200 0.068 0.000 0.911 251 S CB 0.358 63.589 63.200 0.051 0.000 0.812 251 S HN 0.730 nan 8.310 nan 0.000 0.497 252 S N 0.016 115.775 115.700 0.099 0.000 2.615 252 S HA 0.656 5.125 4.470 -0.001 0.000 0.268 252 S C -1.116 173.545 174.600 0.101 0.000 1.146 252 S CA -1.061 57.197 58.200 0.095 0.000 0.818 252 S CB 0.785 64.033 63.200 0.080 0.000 1.111 252 S HN 0.204 nan 8.310 nan 0.000 0.465 253 M N 0.792 120.428 119.600 0.060 0.000 2.471 253 M HA 0.760 5.239 4.480 -0.001 0.000 0.309 253 M C 0.537 176.874 176.300 0.062 0.000 1.186 253 M CA -0.172 55.121 55.300 -0.011 0.000 1.008 253 M CB 1.814 34.349 32.600 -0.108 0.000 1.551 253 M HN 1.119 nan 8.290 nan 0.000 0.477 254 G N 0.767 109.631 108.800 0.106 0.000 2.608 254 G HA2 0.713 4.672 3.960 -0.001 0.000 0.291 254 G HA3 0.713 4.672 3.960 -0.001 0.000 0.291 254 G C -1.768 173.320 174.900 0.313 0.000 1.425 254 G CA -0.838 44.383 45.100 0.201 0.000 0.787 254 G HN 0.855 nan 8.290 nan 0.000 0.484 255 I N -1.589 119.151 120.570 0.284 0.000 2.957 255 I HA 0.818 4.987 4.170 -0.001 0.000 0.310 255 I C 0.400 176.596 176.117 0.130 0.000 1.063 255 I CA -1.005 60.474 61.300 0.298 0.000 1.033 255 I CB 2.288 40.372 38.000 0.141 0.000 1.230 255 I HN 0.604 nan 8.210 nan 0.000 0.447 256 S N 2.060 117.683 115.700 -0.128 0.000 2.614 256 S HA 0.540 5.009 4.470 -0.001 0.000 0.265 256 S C -2.407 171.872 174.600 -0.536 0.000 1.303 256 S CA -0.903 56.755 58.200 -0.904 0.000 1.000 256 S CB 0.121 62.587 63.200 -1.224 0.000 0.935 256 S HN 0.566 nan 8.310 nan 0.000 0.551 257 P HA 0.159 nan 4.420 nan 0.000 0.269 257 P C 0.139 177.269 177.300 -0.282 0.000 1.217 257 P CA -0.165 62.733 63.100 -0.336 0.000 0.783 257 P CB 0.259 31.768 31.700 -0.318 0.000 0.898 258 D N 0.657 120.959 120.400 -0.162 0.000 2.218 258 D HA -0.144 4.495 4.640 -0.001 0.000 0.204 258 D C 1.306 177.530 176.300 -0.127 0.000 0.976 258 D CA 1.134 55.060 54.000 -0.122 0.000 0.853 258 D CB -0.508 40.247 40.800 -0.075 0.000 0.939 258 D HN 0.475 nan 8.370 nan 0.000 0.481 259 N N 0.538 119.156 118.700 -0.137 0.000 2.449 259 N HA -0.069 4.671 4.740 -0.001 0.000 0.191 259 N C -0.391 175.029 175.510 -0.150 0.000 1.161 259 N CA 0.115 53.096 53.050 -0.114 0.000 0.863 259 N CB 0.245 38.684 38.487 -0.080 0.000 0.980 259 N HN -0.083 nan 8.380 nan 0.000 0.458 260 V N 1.398 121.167 119.914 -0.242 0.000 2.409 260 V HA 0.245 4.364 4.120 -0.001 0.000 0.291 260 V C 0.013 175.969 176.094 -0.230 0.000 1.020 260 V CA -0.545 61.588 62.300 -0.278 0.000 0.848 260 V CB 1.765 33.257 31.823 -0.550 0.000 0.990 260 V HN 0.021 nan 8.190 nan 0.000 0.430 261 Q N 2.089 121.798 119.800 -0.152 0.000 2.527 261 Q HA 0.234 4.574 4.340 -0.001 0.000 0.194 261 Q C 1.074 176.986 176.000 -0.148 0.000 0.963 261 Q CA 0.571 56.308 55.803 -0.110 0.000 0.861 261 Q CB -0.013 28.700 28.738 -0.043 0.000 1.051 261 Q HN 0.850 nan 8.270 nan 0.000 0.605 262 S N 0.613 116.182 115.700 -0.217 0.000 2.632 262 S HA 0.627 5.096 4.470 -0.001 0.000 0.271 262 S C 0.051 174.463 174.600 -0.314 0.000 1.260 262 S CA -0.555 57.390 58.200 -0.425 0.000 1.010 262 S CB 1.234 63.908 63.200 -0.876 0.000 0.965 262 S HN 0.306 nan 8.310 nan 0.000 0.534 263 V N -0.740 118.945 119.914 -0.382 0.000 3.040 263 V HA 0.664 4.783 4.120 -0.001 0.000 0.312 263 V C -0.467 175.378 176.094 -0.415 0.000 1.115 263 V CA -0.852 61.195 62.300 -0.423 0.000 0.998 263 V CB 1.560 32.918 31.823 -0.775 0.000 1.042 263 V HN 1.039 nan 8.190 nan 0.000 0.433 264 Q N 0.920 120.542 119.800 -0.297 0.000 2.227 264 Q HA 0.419 4.758 4.340 -0.001 0.000 0.332 264 Q C -1.171 174.902 176.000 0.121 0.000 0.878 264 Q CA -0.507 55.246 55.803 -0.085 0.000 1.120 264 Q CB 0.340 29.076 28.738 -0.004 0.000 1.315 264 Q HN 0.735 nan 8.270 nan 0.000 0.414 265 F N 0.945 120.968 119.950 0.123 0.000 2.602 265 F HA -0.026 4.501 4.527 -0.001 0.000 0.367 265 F C 1.562 177.443 175.800 0.135 0.000 1.126 265 F CA 0.296 58.378 58.000 0.136 0.000 1.321 265 F CB 0.520 39.602 39.000 0.137 0.000 1.094 265 F HN 0.278 nan 8.300 nan 0.000 0.594 266 Q N 0.625 120.636 119.800 0.351 0.000 2.396 266 Q HA 0.102 4.441 4.340 -0.001 0.000 0.220 266 Q C 0.101 176.216 176.000 0.192 0.000 0.900 266 Q CA 0.449 56.390 55.803 0.230 0.000 0.925 266 Q CB 0.058 28.916 28.738 0.199 0.000 1.065 266 Q HN 0.542 nan 8.270 nan 0.000 0.535 267 N N -0.076 118.738 118.700 0.190 0.000 2.482 267 N HA 0.343 5.082 4.740 -0.001 0.000 0.279 267 N C 0.492 176.093 175.510 0.152 0.000 1.182 267 N CA 0.649 53.777 53.050 0.130 0.000 0.969 267 N CB 1.220 39.747 38.487 0.068 0.000 1.201 267 N HN 0.215 nan 8.380 nan 0.000 0.523 268 G N 0.609 109.481 108.800 0.120 0.000 2.221 268 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.265 268 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.265 268 G C -0.440 174.575 174.900 0.192 0.000 1.041 268 G CA -0.047 45.138 45.100 0.142 0.000 0.807 268 G HN 0.400 nan 8.290 nan 0.000 0.502 269 R N -0.517 120.086 120.500 0.171 0.000 2.337 269 R HA 0.634 4.973 4.340 -0.001 0.000 0.319 269 R C -0.594 175.793 176.300 0.145 0.000 0.954 269 R CA -0.378 55.828 56.100 0.177 0.000 0.840 269 R CB 0.953 31.355 30.300 0.170 0.000 1.164 269 R HN 0.502 nan 8.270 nan 0.000 0.472 270 C N 2.466 121.858 119.300 0.154 0.000 2.811 270 C HA 0.472 4.932 4.460 -0.001 0.000 0.352 270 C C 0.542 175.620 174.990 0.147 0.000 1.098 270 C CA -0.314 58.784 59.018 0.134 0.000 1.295 270 C CB 1.418 29.233 27.740 0.124 0.000 1.758 270 C HN 0.994 nan 8.230 nan 0.000 0.488 271 T N 3.102 117.732 114.554 0.127 0.000 2.788 271 T HA 0.300 4.650 4.350 -0.001 0.000 0.287 271 T C 1.323 176.106 174.700 0.138 0.000 1.007 271 T CA -0.524 61.650 62.100 0.123 0.000 1.005 271 T CB 0.579 69.504 68.868 0.094 0.000 1.012 271 T HN 0.674 nan 8.240 nan 0.000 0.530 272 L N 0.730 122.035 121.223 0.137 0.000 2.275 272 L HA 0.006 4.345 4.340 -0.001 0.000 0.215 272 L C 2.150 179.170 176.870 0.250 0.000 1.119 272 L CA 1.374 56.347 54.840 0.221 0.000 0.790 272 L CB -0.622 41.525 42.059 0.146 0.000 0.919 272 L HN 0.823 nan 8.230 nan 0.000 0.443 273 D N -0.521 119.959 120.400 0.133 0.000 2.328 273 D HA 0.042 4.681 4.640 -0.001 0.000 0.226 273 D C 1.319 177.667 176.300 0.080 0.000 1.066 273 D CA 0.697 54.759 54.000 0.103 0.000 0.861 273 D CB 0.272 41.094 40.800 0.037 0.000 0.912 273 D HN 0.221 nan 8.370 nan 0.000 0.521 274 G N 0.561 109.415 108.800 0.090 0.000 2.134 274 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.209 274 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.209 274 G C 0.089 175.021 174.900 0.053 0.000 0.993 274 G CA -0.182 44.956 45.100 0.063 0.000 0.669 274 G HN 0.539 nan 8.290 nan 0.000 0.519 275 R N 0.751 121.288 120.500 0.061 0.000 2.210 275 R HA 0.530 4.869 4.340 -0.001 0.000 0.338 275 R C 0.673 177.013 176.300 0.068 0.000 1.062 275 R CA -0.616 55.518 56.100 0.057 0.000 0.902 275 R CB 0.030 30.363 30.300 0.056 0.000 1.050 275 R HN 0.281 nan 8.270 nan 0.000 0.461 276 L N 4.703 125.961 121.223 0.059 0.000 2.416 276 L HA 0.231 4.570 4.340 -0.001 0.000 0.272 276 L C -0.162 176.751 176.870 0.071 0.000 1.161 276 L CA -0.296 54.583 54.840 0.065 0.000 0.845 276 L CB 1.110 43.197 42.059 0.048 0.000 1.119 276 L HN 0.340 nan 8.230 nan 0.000 0.464 277 V N 1.920 121.885 119.914 0.085 0.000 2.914 277 V HA 0.809 4.929 4.120 -0.001 0.000 0.314 277 V C 0.656 176.806 176.094 0.092 0.000 1.084 277 V CA 0.264 62.618 62.300 0.090 0.000 0.963 277 V CB 1.450 33.337 31.823 0.107 0.000 1.025 277 V HN 1.068 nan 8.190 nan 0.000 0.432 278 G N 3.479 112.330 108.800 0.085 0.000 2.550 278 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.277 278 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.277 278 G C 0.737 175.678 174.900 0.069 0.000 1.190 278 G CA 0.654 45.800 45.100 0.076 0.000 0.971 278 G HN 1.564 nan 8.290 nan 0.000 0.559 279 T N -1.693 112.905 114.554 0.073 0.000 3.163 279 T HA 0.431 4.780 4.350 -0.001 0.000 0.252 279 T C 0.965 175.716 174.700 0.084 0.000 1.056 279 T CA 1.192 63.337 62.100 0.077 0.000 0.947 279 T CB -0.130 68.793 68.868 0.091 0.000 1.016 279 T HN 0.835 nan 8.240 nan 0.000 0.554 280 T N 5.799 120.402 114.554 0.082 0.000 2.867 280 T HA 0.259 4.609 4.350 -0.001 0.000 0.297 280 T C -2.199 172.526 174.700 0.041 0.000 0.989 280 T CA -0.586 61.557 62.100 0.071 0.000 1.159 280 T CB 0.666 69.583 68.868 0.081 0.000 0.928 280 T HN 0.354 nan 8.240 nan 0.000 0.538 281 P HA 0.341 nan 4.420 nan 0.000 0.283 281 P C 0.869 178.128 177.300 -0.068 0.000 1.271 281 P CA -0.653 62.411 63.100 -0.061 0.000 0.841 281 P CB 1.208 32.849 31.700 -0.100 0.000 1.122 282 V N -0.129 119.713 119.914 -0.121 0.000 2.343 282 V HA -0.119 4.000 4.120 -0.001 0.000 0.247 282 V C 1.524 177.579 176.094 -0.065 0.000 1.051 282 V CA 2.066 64.318 62.300 -0.079 0.000 1.036 282 V CB -0.585 31.185 31.823 -0.089 0.000 0.654 282 V HN 0.690 nan 8.190 nan 0.000 0.451 283 S N -1.308 114.320 115.700 -0.119 0.000 2.501 283 S HA 0.373 4.842 4.470 -0.001 0.000 0.301 283 S C 0.358 174.978 174.600 0.033 0.000 1.096 283 S CA -0.703 57.480 58.200 -0.029 0.000 1.063 283 S CB 1.665 64.866 63.200 0.000 0.000 1.042 283 S HN 0.184 nan 8.310 nan 0.000 0.494 284 L N 4.984 126.237 121.223 0.049 0.000 2.261 284 L HA -0.031 4.308 4.340 -0.001 0.000 0.216 284 L C 2.435 179.359 176.870 0.090 0.000 1.114 284 L CA 2.267 57.140 54.840 0.055 0.000 0.777 284 L CB -0.677 41.404 42.059 0.035 0.000 0.910 284 L HN 0.891 nan 8.230 nan 0.000 0.440 285 S N -2.499 113.285 115.700 0.141 0.000 2.500 285 S HA -0.172 4.297 4.470 -0.001 0.000 0.239 285 S C 1.427 176.131 174.600 0.173 0.000 0.989 285 S CA 1.112 59.403 58.200 0.151 0.000 0.951 285 S CB -0.679 62.617 63.200 0.160 0.000 0.759 285 S HN 0.616 nan 8.310 nan 0.000 0.523 286 H N -0.227 118.853 119.070 0.015 0.000 2.652 286 H HA 0.477 5.032 4.556 -0.001 0.000 0.274 286 H C -0.071 175.254 175.328 -0.005 0.000 1.021 286 H CA -0.426 55.632 56.048 0.015 0.000 1.187 286 H CB 0.271 30.048 29.762 0.025 0.000 1.505 286 H HN 0.220 nan 8.280 nan 0.000 0.530 287 V N 1.314 121.286 119.914 0.097 0.000 2.488 287 V HA 0.349 4.468 4.120 -0.001 0.000 0.277 287 V C 0.787 176.847 176.094 -0.058 0.000 1.046 287 V CA 0.120 62.431 62.300 0.018 0.000 0.986 287 V CB 0.404 32.228 31.823 0.002 0.000 0.989 287 V HN 0.610 nan 8.190 nan 0.000 0.475 288 A N 4.269 127.019 122.820 -0.117 0.000 2.739 288 A HA -0.197 4.122 4.320 -0.001 0.000 0.296 288 A C 0.268 177.707 177.584 -0.242 0.000 1.488 288 A CA 1.218 53.103 52.037 -0.254 0.000 0.746 288 A CB -1.759 17.064 19.000 -0.294 0.000 1.047 288 A HN 0.771 nan 8.150 nan 0.000 0.477 289 K N -0.684 119.619 120.400 -0.163 0.000 2.340 289 K HA 0.858 5.177 4.320 -0.001 0.000 0.244 289 K C 0.029 176.572 176.600 -0.094 0.000 0.973 289 K CA -0.306 55.911 56.287 -0.118 0.000 0.828 289 K CB 2.149 34.616 32.500 -0.054 0.000 1.226 289 K HN 0.851 nan 8.250 nan 0.000 0.437 290 I N -1.829 118.715 120.570 -0.044 0.000 2.934 290 I HA 0.678 4.848 4.170 -0.001 0.000 0.306 290 I C -1.201 174.960 176.117 0.073 0.000 1.110 290 I CA -1.049 60.287 61.300 0.059 0.000 1.019 290 I CB 2.399 40.456 38.000 0.095 0.000 1.227 290 I HN 0.527 nan 8.210 nan 0.000 0.434 291 R N 2.715 123.274 120.500 0.100 0.000 2.604 291 R HA 0.838 5.177 4.340 -0.001 0.000 0.281 291 R C -0.977 175.380 176.300 0.094 0.000 1.020 291 R CA -0.292 55.864 56.100 0.093 0.000 0.899 291 R CB 2.246 32.597 30.300 0.086 0.000 1.205 291 R HN 1.189 nan 8.270 nan 0.000 0.450 292 G N 0.574 109.436 108.800 0.103 0.000 2.441 292 G HA2 0.292 4.251 3.960 -0.001 0.000 0.294 292 G HA3 0.292 4.251 3.960 -0.001 0.000 0.294 292 G C -1.585 173.378 174.900 0.104 0.000 1.393 292 G CA -0.595 44.556 45.100 0.087 0.000 0.796 292 G HN 0.403 nan 8.290 nan 0.000 0.494 293 T N 0.780 115.380 114.554 0.077 0.000 2.770 293 T HA 0.587 4.936 4.350 -0.001 0.000 0.283 293 T C 0.249 174.992 174.700 0.072 0.000 0.988 293 T CA -0.170 61.975 62.100 0.076 0.000 0.957 293 T CB 1.345 70.238 68.868 0.042 0.000 0.930 293 T HN 0.681 nan 8.240 nan 0.000 0.443 294 S N 2.484 118.253 115.700 0.115 0.000 2.565 294 S HA 0.192 4.661 4.470 -0.001 0.000 0.274 294 S C 1.091 175.722 174.600 0.050 0.000 1.309 294 S CA -0.741 57.497 58.200 0.063 0.000 1.043 294 S CB 0.192 63.437 63.200 0.074 0.000 0.939 294 S HN 0.782 nan 8.310 nan 0.000 0.504 295 N N 2.828 121.543 118.700 0.026 0.000 2.204 295 N HA 0.237 4.976 4.740 -0.001 0.000 0.219 295 N C 1.000 176.521 175.510 0.017 0.000 1.151 295 N CA 0.478 53.541 53.050 0.021 0.000 0.867 295 N CB 0.136 38.633 38.487 0.017 0.000 1.043 295 N HN 0.899 nan 8.380 nan 0.000 0.516 296 G N -1.023 107.785 108.800 0.014 0.000 2.241 296 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.244 296 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.244 296 G C 0.898 175.802 174.900 0.006 0.000 0.998 296 G CA 0.721 45.826 45.100 0.008 0.000 0.621 296 G HN 0.420 nan 8.290 nan 0.000 0.519 297 T N -0.687 113.872 114.554 0.009 0.000 3.085 297 T HA 0.478 4.827 4.350 -0.001 0.000 0.241 297 T C 0.882 175.592 174.700 0.017 0.000 0.988 297 T CA 1.370 63.479 62.100 0.015 0.000 1.117 297 T CB 0.543 69.420 68.868 0.016 0.000 0.978 297 T HN 1.415 nan 8.240 nan 0.000 0.454 298 V N -0.473 119.448 119.914 0.013 0.000 3.001 298 V HA 0.700 4.820 4.120 -0.001 0.000 0.314 298 V C -1.229 174.864 176.094 -0.001 0.000 1.099 298 V CA -1.448 60.861 62.300 0.015 0.000 0.989 298 V CB 2.063 33.897 31.823 0.018 0.000 1.040 298 V HN 0.219 nan 8.190 nan 0.000 0.434 299 I N 2.426 122.993 120.570 -0.005 0.000 2.330 299 I HA 0.411 4.581 4.170 -0.001 0.000 0.289 299 I C -0.316 175.810 176.117 0.016 0.000 1.001 299 I CA -0.207 61.086 61.300 -0.011 0.000 1.193 299 I CB 1.189 39.150 38.000 -0.065 0.000 1.345 299 I HN 0.731 nan 8.210 nan 0.000 0.461 300 N N 7.117 125.831 118.700 0.023 0.000 2.414 300 N HA 0.401 5.140 4.740 -0.001 0.000 0.256 300 N C -0.808 174.722 175.510 0.034 0.000 1.029 300 N CA -0.451 52.614 53.050 0.025 0.000 0.948 300 N CB 0.940 39.442 38.487 0.025 0.000 1.102 300 N HN 0.410 nan 8.380 nan 0.000 0.496 301 L N 1.603 122.842 121.223 0.028 0.000 2.395 301 L HA 0.424 4.764 4.340 -0.001 0.000 0.269 301 L C 1.049 177.940 176.870 0.035 0.000 1.133 301 L CA -0.300 54.554 54.840 0.025 0.000 0.812 301 L CB 0.803 42.836 42.059 -0.043 0.000 1.125 301 L HN 0.594 nan 8.230 nan 0.000 0.452 302 T N -2.355 112.219 114.554 0.034 0.000 2.858 302 T HA 0.440 4.789 4.350 -0.001 0.000 0.285 302 T C -0.271 174.445 174.700 0.028 0.000 1.052 302 T CA -1.109 61.017 62.100 0.043 0.000 1.009 302 T CB 1.568 70.461 68.868 0.042 0.000 1.241 302 T HN 0.358 nan 8.240 nan 0.000 0.542 303 E N 0.184 120.413 120.200 0.048 0.000 2.410 303 E HA 0.121 4.470 4.350 -0.001 0.000 0.255 303 E C 1.117 177.745 176.600 0.046 0.000 1.194 303 E CA -0.402 56.028 56.400 0.049 0.000 0.955 303 E CB 0.680 30.426 29.700 0.076 0.000 0.988 303 E HN 0.579 nan 8.360 nan 0.000 0.461 304 L N 1.914 123.160 121.223 0.038 0.000 2.079 304 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 304 L C 1.460 178.338 176.870 0.012 0.000 1.081 304 L CA 2.195 57.035 54.840 -0.000 0.000 0.752 304 L CB -0.539 41.444 42.059 -0.127 0.000 0.896 304 L HN 0.523 nan 8.230 nan 0.000 0.433 305 D N -1.605 118.804 120.400 0.015 0.000 2.349 305 D HA 0.126 4.765 4.640 -0.001 0.000 0.224 305 D C 1.601 177.912 176.300 0.018 0.000 1.029 305 D CA 0.717 54.723 54.000 0.010 0.000 0.879 305 D CB -0.247 40.565 40.800 0.020 0.000 0.906 305 D HN 0.407 nan 8.370 nan 0.000 0.528 306 G N 0.001 108.824 108.800 0.038 0.000 2.195 306 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.246 306 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.246 306 G C 0.510 175.430 174.900 0.032 0.000 0.984 306 G CA 0.397 45.520 45.100 0.039 0.000 0.633 306 G HN 0.788 nan 8.290 nan 0.000 0.525 307 T N 0.011 114.585 114.554 0.033 0.000 2.899 307 T HA 0.587 4.936 4.350 -0.001 0.000 0.295 307 T C -2.196 172.511 174.700 0.012 0.000 1.033 307 T CA -1.267 60.851 62.100 0.030 0.000 1.084 307 T CB 1.903 70.796 68.868 0.042 0.000 0.979 307 T HN 0.088 nan 8.240 nan 0.000 0.532 308 P HA 0.249 nan 4.420 nan 0.000 0.269 308 P C -1.085 176.062 177.300 -0.256 0.000 1.209 308 P CA -0.395 62.620 63.100 -0.141 0.000 0.776 308 P CB 0.161 31.764 31.700 -0.162 0.000 0.876 309 F N 3.411 123.093 119.950 -0.447 0.000 2.443 309 F HA 0.462 4.989 4.527 -0.001 0.000 0.335 309 F C -0.351 175.053 175.800 -0.659 0.000 1.104 309 F CA -0.421 57.305 58.000 -0.457 0.000 1.013 309 F CB 1.060 39.910 39.000 -0.250 0.000 1.136 309 F HN 0.378 nan 8.300 nan 0.000 0.470 310 H N 5.421 123.756 119.070 -1.225 0.000 2.690 310 H HA 0.331 4.886 4.556 -0.001 0.000 0.368 310 H C -2.075 172.443 175.328 -1.351 0.000 1.150 310 H CA -1.902 53.555 56.048 -0.985 0.000 1.174 310 H CB 1.676 31.114 29.762 -0.539 0.000 1.684 310 H HN 0.322 nan 8.280 nan 0.000 0.538 311 P HA -0.217 nan 4.420 nan 0.000 0.217 311 P C 1.205 178.442 177.300 -0.106 0.000 1.148 311 P CA 1.254 64.028 63.100 -0.544 0.000 0.828 311 P CB -0.048 31.410 31.700 -0.404 0.000 0.783 312 F N 0.164 120.080 119.950 -0.058 0.000 2.333 312 F HA -0.060 4.467 4.527 -0.001 0.000 0.300 312 F C 1.514 177.247 175.800 -0.112 0.000 1.083 312 F CA 0.964 58.940 58.000 -0.040 0.000 1.395 312 F CB -1.459 37.488 39.000 -0.088 0.000 1.056 312 F HN -0.040 nan 8.300 nan 0.000 0.529 313 E N 0.794 120.573 120.200 -0.702 0.000 2.285 313 E HA 0.314 4.663 4.350 -0.001 0.000 0.194 313 E C 1.224 177.837 176.600 0.021 0.000 0.997 313 E CA 0.520 56.674 56.400 -0.411 0.000 0.845 313 E CB -0.048 29.342 29.700 -0.517 0.000 0.782 313 E HN 0.609 nan 8.360 nan 0.000 0.491 314 G N 0.035 108.974 108.800 0.232 0.000 2.343 314 G HA2 -0.041 3.918 3.960 -0.001 0.000 0.289 314 G HA3 -0.041 3.918 3.960 -0.001 0.000 0.289 314 G C -2.602 172.550 174.900 0.420 0.000 1.295 314 G CA -0.704 44.585 45.100 0.315 0.000 0.869 314 G HN -0.259 nan 8.290 nan 0.000 0.522 315 P HA 0.328 nan 4.420 nan 0.000 0.229 315 P C 0.564 177.799 177.300 -0.108 0.000 1.160 315 P CA 1.784 64.802 63.100 -0.137 0.000 0.777 315 P CB 0.567 31.823 31.700 -0.741 0.000 0.814 316 A N -1.626 121.095 122.820 -0.164 0.000 2.544 316 A HA 0.595 4.914 4.320 -0.001 0.000 0.291 316 A C -3.183 173.938 177.584 -0.772 0.000 1.055 316 A CA -1.348 50.338 52.037 -0.585 0.000 0.651 316 A CB 0.131 18.776 19.000 -0.591 0.000 1.296 316 A HN -0.263 nan 8.150 nan 0.000 0.431 317 P HA 0.228 nan 4.420 nan 0.000 0.269 317 P C -0.098 177.126 177.300 -0.127 0.000 1.217 317 P CA -0.215 62.488 63.100 -0.660 0.000 0.783 317 P CB 0.214 31.621 31.700 -0.488 0.000 0.898 318 I N 1.352 121.924 120.570 0.004 0.000 2.826 318 I HA -0.045 4.124 4.170 -0.001 0.000 0.295 318 I C 1.857 178.049 176.117 0.125 0.000 1.213 318 I CA 1.664 63.014 61.300 0.084 0.000 1.436 318 I CB -1.296 36.771 38.000 0.111 0.000 1.348 318 I HN 0.829 nan 8.210 nan 0.000 0.570 319 G N 6.057 114.935 108.800 0.130 0.000 2.199 319 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.254 319 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.254 319 G C 0.370 175.333 174.900 0.105 0.000 0.982 319 G CA -0.109 45.062 45.100 0.119 0.000 0.632 319 G HN 0.538 nan 8.290 nan 0.000 0.529 320 F N 3.244 123.193 119.950 -0.002 0.000 2.602 320 F HA 0.461 4.987 4.527 -0.001 0.000 0.367 320 F C -1.315 174.479 175.800 -0.010 0.000 1.126 320 F CA -1.083 56.920 58.000 0.007 0.000 1.321 320 F CB 0.595 39.627 39.000 0.053 0.000 1.094 320 F HN 0.003 nan 8.300 nan 0.000 0.594 321 P HA 0.004 nan 4.420 nan 0.000 0.267 321 P C -0.677 176.547 177.300 -0.127 0.000 1.200 321 P CA 0.335 63.060 63.100 -0.626 0.000 0.772 321 P CB 0.469 31.223 31.700 -1.577 0.000 0.855 322 D N 1.617 121.994 120.400 -0.038 0.000 2.571 322 D HA 0.080 4.719 4.640 -0.001 0.000 0.239 322 D C -0.498 175.885 176.300 0.137 0.000 1.267 322 D CA -0.087 54.051 54.000 0.230 0.000 0.823 322 D CB -0.544 40.433 40.800 0.295 0.000 1.056 322 D HN 0.047 nan 8.370 nan 0.000 0.494 323 L N 1.741 123.007 121.223 0.072 0.000 2.295 323 L HA 0.513 4.852 4.340 -0.001 0.000 0.288 323 L C 1.309 178.333 176.870 0.256 0.000 1.079 323 L CA -0.132 54.753 54.840 0.075 0.000 0.830 323 L CB 1.120 43.147 42.059 -0.054 0.000 1.200 323 L HN 0.092 nan 8.230 nan 0.000 0.438 324 G N 1.381 110.242 108.800 0.102 0.000 2.621 324 G HA2 0.431 4.390 3.960 -0.001 0.000 0.271 324 G HA3 0.431 4.390 3.960 -0.001 0.000 0.271 324 G C 0.754 175.633 174.900 -0.034 0.000 1.236 324 G CA -0.114 44.997 45.100 0.020 0.000 0.958 324 G HN 0.992 nan 8.290 nan 0.000 0.512 325 G N -2.378 106.373 108.800 -0.082 0.000 2.249 325 G HA2 0.045 4.005 3.960 -0.001 0.000 0.273 325 G HA3 0.045 4.005 3.960 -0.001 0.000 0.273 325 G C 0.409 175.226 174.900 -0.138 0.000 1.036 325 G CA 0.893 45.940 45.100 -0.089 0.000 0.824 325 G HN 2.212 nan 8.290 nan 0.000 0.504 326 C N -2.761 116.426 119.300 -0.188 0.000 3.292 326 C HA 0.700 5.160 4.460 -0.001 0.000 0.338 326 C C -0.568 174.214 174.990 -0.346 0.000 1.323 326 C CA -1.393 57.492 59.018 -0.221 0.000 1.232 326 C CB 1.398 29.025 27.740 -0.188 0.000 1.517 326 C HN 0.249 nan 8.230 nan 0.000 0.470 327 D N 0.840 121.034 120.400 -0.344 0.000 2.225 327 D HA 0.610 5.249 4.640 -0.001 0.000 0.249 327 D C -0.597 175.411 176.300 -0.486 0.000 1.052 327 D CA 0.270 53.955 54.000 -0.526 0.000 0.909 327 D CB 0.678 41.206 40.800 -0.454 0.000 1.186 327 D HN 0.596 nan 8.370 nan 0.000 0.431 328 W N 0.488 121.321 121.300 -0.779 0.000 2.512 328 W HA 0.345 5.004 4.660 -0.001 0.000 0.335 328 W C -0.124 175.636 176.519 -1.264 0.000 1.088 328 W CA -0.587 56.272 57.345 -0.811 0.000 1.236 328 W CB 0.062 29.168 29.460 -0.589 0.000 1.307 328 W HN 0.323 nan 8.180 nan 0.000 0.567 329 H N 1.739 120.512 119.070 -0.494 0.000 2.860 329 H HA 0.468 5.023 4.556 -0.001 0.000 0.312 329 H C -0.411 174.698 175.328 -0.364 0.000 0.995 329 H CA -0.394 55.263 56.048 -0.652 0.000 1.311 329 H CB 1.242 30.075 29.762 -1.548 0.000 1.478 329 H HN 0.095 nan 8.280 nan 0.000 0.508 330 I N 2.368 122.860 120.570 -0.132 0.000 2.377 330 I HA 0.148 4.317 4.170 -0.001 0.000 0.293 330 I C -0.037 176.112 176.117 0.054 0.000 0.987 330 I CA -0.747 60.530 61.300 -0.037 0.000 1.185 330 I CB 1.291 39.302 38.000 0.019 0.000 1.341 330 I HN 0.539 nan 8.210 nan 0.000 0.455 331 N N 7.543 126.273 118.700 0.049 0.000 2.408 331 N HA 0.293 5.033 4.740 -0.001 0.000 0.257 331 N C -0.953 174.583 175.510 0.043 0.000 1.064 331 N CA -0.195 52.894 53.050 0.065 0.000 0.952 331 N CB 0.652 39.180 38.487 0.068 0.000 1.093 331 N HN 0.349 nan 8.380 nan 0.000 0.490 332 M N 2.425 122.050 119.600 0.041 0.000 2.180 332 M HA 0.303 4.783 4.480 -0.001 0.000 0.350 332 M C 0.049 176.407 176.300 0.097 0.000 1.125 332 M CA -0.536 54.786 55.300 0.037 0.000 1.031 332 M CB 0.682 33.210 32.600 -0.119 0.000 1.623 332 M HN 0.581 nan 8.290 nan 0.000 0.451 333 T N 1.008 115.606 114.554 0.073 0.000 2.888 333 T HA 0.782 5.131 4.350 -0.001 0.000 0.288 333 T C -0.629 174.017 174.700 -0.091 0.000 1.063 333 T CA -0.936 61.166 62.100 0.004 0.000 1.010 333 T CB 2.423 71.243 68.868 -0.079 0.000 1.214 333 T HN 0.628 nan 8.240 nan 0.000 0.533 334 Q N -0.081 119.615 119.800 -0.174 0.000 2.331 334 Q HA 0.473 4.812 4.340 -0.001 0.000 0.272 334 Q C -1.516 174.340 176.000 -0.239 0.000 1.062 334 Q CA -0.774 54.886 55.803 -0.239 0.000 0.806 334 Q CB 2.265 30.936 28.738 -0.111 0.000 1.312 334 Q HN 0.595 nan 8.270 nan 0.000 0.431 335 F N 0.959 120.924 119.950 0.026 0.000 2.506 335 F HA 0.327 4.854 4.527 -0.001 0.000 0.371 335 F C 1.482 177.255 175.800 -0.046 0.000 1.078 335 F CA 1.081 59.078 58.000 -0.005 0.000 1.195 335 F CB 0.634 39.625 39.000 -0.015 0.000 1.099 335 F HN 0.913 nan 8.300 nan 0.000 0.548 336 G N 1.614 110.447 108.800 0.054 0.000 2.175 336 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.244 336 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.244 336 G C -0.097 174.543 174.900 -0.432 0.000 0.982 336 G CA -0.360 44.634 45.100 -0.176 0.000 0.641 336 G HN 0.714 nan 8.290 nan 0.000 0.527 337 H N -0.067 118.997 119.070 -0.010 0.000 2.821 337 H HA 0.588 5.143 4.556 -0.001 0.000 0.373 337 H C -0.062 175.256 175.328 -0.018 0.000 1.165 337 H CA -0.095 55.939 56.048 -0.022 0.000 1.154 337 H CB 1.732 31.464 29.762 -0.050 0.000 1.765 337 H HN 0.166 nan 8.280 nan 0.000 0.549 338 S N 0.719 116.492 115.700 0.122 0.000 2.589 338 S HA 0.300 4.769 4.470 -0.001 0.000 0.265 338 S C -0.096 174.546 174.600 0.071 0.000 1.342 338 S CA -0.207 58.037 58.200 0.073 0.000 1.005 338 S CB 0.608 63.843 63.200 0.057 0.000 0.909 338 S HN 0.762 nan 8.310 nan 0.000 0.555 339 S N 0.126 115.856 115.700 0.051 0.000 3.634 339 S HA -0.066 4.404 4.470 -0.001 0.000 0.749 339 S C -0.812 173.820 174.600 0.053 0.000 1.019 339 S CA -0.310 57.920 58.200 0.049 0.000 1.133 339 S CB -0.493 62.738 63.200 0.053 0.000 0.657 339 S HN 0.917 nan 8.310 nan 0.000 0.411 340 Q N -0.730 119.103 119.800 0.054 0.000 2.433 340 Q HA 0.871 5.210 4.340 -0.001 0.000 0.279 340 Q C -1.347 174.692 176.000 0.066 0.000 1.105 340 Q CA -0.945 54.895 55.803 0.060 0.000 0.815 340 Q CB 2.328 31.096 28.738 0.050 0.000 1.403 340 Q HN 0.627 nan 8.270 nan 0.000 0.435 341 T N 1.205 115.798 114.554 0.064 0.000 2.921 341 T HA 0.223 4.572 4.350 -0.001 0.000 0.297 341 T C -1.247 173.488 174.700 0.059 0.000 1.013 341 T CA -0.666 61.463 62.100 0.049 0.000 0.990 341 T CB 1.711 70.586 68.868 0.011 0.000 1.023 341 T HN 0.617 nan 8.240 nan 0.000 0.447 342 Q N 2.379 122.236 119.800 0.094 0.000 2.288 342 Q HA 0.306 4.645 4.340 -0.001 0.000 0.258 342 Q C -1.462 174.627 176.000 0.149 0.000 0.957 342 Q CA -0.564 55.321 55.803 0.136 0.000 0.919 342 Q CB 0.487 29.338 28.738 0.189 0.000 1.185 342 Q HN 0.672 nan 8.270 nan 0.000 0.408 343 Y N 4.822 125.106 120.300 -0.026 0.000 2.342 343 Y HA 0.293 4.843 4.550 -0.001 0.000 0.338 343 Y C -1.286 174.579 175.900 -0.059 0.000 0.965 343 Y CA -1.466 56.598 58.100 -0.060 0.000 1.159 343 Y CB 1.046 39.444 38.460 -0.104 0.000 1.157 343 Y HN 0.586 nan 8.280 nan 0.000 0.486 344 D N 6.067 126.373 120.400 -0.158 0.000 2.274 344 D HA 0.354 4.993 4.640 -0.001 0.000 0.239 344 D C -0.894 175.069 176.300 -0.562 0.000 1.104 344 D CA -0.043 53.765 54.000 -0.320 0.000 0.840 344 D CB 2.021 42.791 40.800 -0.050 0.000 1.100 344 D HN 0.289 nan 8.370 nan 0.000 0.477 345 V N 2.433 121.907 119.914 -0.732 0.000 2.350 345 V HA 0.147 4.266 4.120 -0.001 0.000 0.285 345 V C -0.107 175.551 176.094 -0.726 0.000 1.014 345 V CA -0.933 60.932 62.300 -0.726 0.000 0.831 345 V CB 1.760 33.142 31.823 -0.735 0.000 1.000 345 V HN 0.365 nan 8.190 nan 0.000 0.433 346 D N 3.478 123.547 120.400 -0.550 0.000 2.280 346 D HA 0.219 4.858 4.640 -0.001 0.000 0.243 346 D C 1.244 177.082 176.300 -0.770 0.000 1.129 346 D CA -0.009 53.668 54.000 -0.540 0.000 0.848 346 D CB 2.043 42.690 40.800 -0.254 0.000 1.107 346 D HN 0.667 nan 8.370 nan 0.000 0.471 347 T N -0.583 113.327 114.554 -1.073 0.000 3.107 347 T HA -0.043 4.306 4.350 -0.001 0.000 0.249 347 T C 1.514 175.723 174.700 -0.819 0.000 1.096 347 T CA 0.779 61.887 62.100 -1.654 0.000 1.012 347 T CB -0.283 67.527 68.868 -1.764 0.000 0.977 347 T HN 0.407 nan 8.240 nan 0.000 0.527 348 T N -0.578 113.702 114.554 -0.457 0.000 3.035 348 T HA 0.212 4.562 4.350 -0.001 0.000 0.259 348 T C -1.111 173.504 174.700 -0.142 0.000 1.078 348 T CA -0.391 61.569 62.100 -0.233 0.000 1.132 348 T CB -1.104 67.666 68.868 -0.164 0.000 0.900 348 T HN 0.388 nan 8.240 nan 0.000 0.480 349 P HA 0.244 nan 4.420 nan 0.000 0.274 349 P C -0.151 177.151 177.300 0.004 0.000 1.256 349 P CA -0.092 62.958 63.100 -0.084 0.000 0.795 349 P CB 0.819 32.472 31.700 -0.078 0.000 1.038 350 D N -1.396 119.001 120.400 -0.006 0.000 2.350 350 D HA -0.130 4.509 4.640 -0.001 0.000 0.216 350 D C 1.244 177.569 176.300 0.043 0.000 0.968 350 D CA 1.216 55.228 54.000 0.021 0.000 0.894 350 D CB -1.184 39.618 40.800 0.003 0.000 0.909 350 D HN 0.420 nan 8.370 nan 0.000 0.520 351 T N -3.353 111.233 114.554 0.053 0.000 3.088 351 T HA 0.006 4.356 4.350 -0.001 0.000 0.259 351 T C 0.449 175.212 174.700 0.106 0.000 1.122 351 T CA -0.416 61.724 62.100 0.065 0.000 1.095 351 T CB -0.727 68.178 68.868 0.062 0.000 0.930 351 T HN 0.121 nan 8.240 nan 0.000 0.508 352 F N 4.091 124.028 119.950 -0.022 0.000 2.462 352 F HA 0.458 4.984 4.527 -0.001 0.000 0.354 352 F C 0.114 175.917 175.800 0.004 0.000 1.192 352 F CA -1.483 56.507 58.000 -0.017 0.000 1.173 352 F CB 0.534 39.482 39.000 -0.087 0.000 1.402 352 F HN 0.066 nan 8.300 nan 0.000 0.595 353 V N 5.723 125.480 119.914 -0.261 0.000 2.468 353 V HA 0.354 4.474 4.120 -0.001 0.000 0.256 353 V C -2.078 173.876 176.094 -0.235 0.000 0.998 353 V CA -1.220 60.987 62.300 -0.156 0.000 1.114 353 V CB 0.373 32.180 31.823 -0.027 0.000 1.378 353 V HN 0.437 nan 8.190 nan 0.000 0.573 354 P HA -0.217 nan 4.420 nan 0.000 0.220 354 P C 1.393 178.575 177.300 -0.196 0.000 1.148 354 P CA 1.607 64.407 63.100 -0.500 0.000 0.803 354 P CB 0.013 31.122 31.700 -0.986 0.000 0.782 355 H N 0.695 119.720 119.070 -0.076 0.000 2.422 355 H HA -0.024 4.531 4.556 -0.001 0.000 0.298 355 H C 1.373 176.798 175.328 0.162 0.000 1.098 355 H CA 0.940 57.041 56.048 0.089 0.000 1.315 355 H CB -0.093 29.701 29.762 0.054 0.000 1.382 355 H HN 0.125 nan 8.280 nan 0.000 0.523 356 L N -0.068 121.107 121.223 -0.080 0.000 2.653 356 L HA 0.182 4.522 4.340 -0.001 0.000 0.231 356 L C 1.366 178.224 176.870 -0.019 0.000 1.153 356 L CA 0.455 55.227 54.840 -0.114 0.000 0.933 356 L CB 0.474 42.502 42.059 -0.052 0.000 1.175 356 L HN 0.488 nan 8.230 nan 0.000 0.473 357 G N 0.408 109.234 108.800 0.044 0.000 2.147 357 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.244 357 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.244 357 G C 0.148 175.037 174.900 -0.019 0.000 1.005 357 G CA 0.478 45.615 45.100 0.062 0.000 0.713 357 G HN 0.377 nan 8.290 nan 0.000 0.515 358 S N -0.276 115.384 115.700 -0.065 0.000 2.619 358 S HA 0.786 5.255 4.470 -0.001 0.000 0.280 358 S C -0.274 174.276 174.600 -0.084 0.000 1.150 358 S CA -0.216 57.957 58.200 -0.045 0.000 0.978 358 S CB 0.984 64.172 63.200 -0.020 0.000 1.041 358 S HN 1.324 nan 8.310 nan 0.000 0.485 359 I N 2.013 122.570 120.570 -0.022 0.000 2.828 359 I HA 0.580 4.750 4.170 -0.001 0.000 0.302 359 I C -0.215 175.976 176.117 0.125 0.000 1.101 359 I CA -1.157 60.165 61.300 0.036 0.000 1.031 359 I CB 1.996 40.058 38.000 0.104 0.000 1.231 359 I HN 0.591 nan 8.210 nan 0.000 0.427 360 Q N 3.764 123.673 119.800 0.181 0.000 2.361 360 Q HA 0.164 4.503 4.340 -0.001 0.000 0.276 360 Q C 0.534 176.639 176.000 0.176 0.000 1.022 360 Q CA 0.407 56.299 55.803 0.148 0.000 0.898 360 Q CB 1.461 30.279 28.738 0.134 0.000 1.246 360 Q HN 0.913 nan 8.270 nan 0.000 0.410 361 A N 3.518 126.381 122.820 0.072 0.000 2.014 361 A HA -0.155 4.164 4.320 -0.001 0.000 0.218 361 A C 0.985 178.611 177.584 0.069 0.000 1.163 361 A CA 0.864 52.885 52.037 -0.026 0.000 0.652 361 A CB -0.448 18.520 19.000 -0.052 0.000 0.808 361 A HN 0.993 nan 8.150 nan 0.000 0.449 362 N N -1.634 117.142 118.700 0.127 0.000 2.699 362 N HA -0.194 4.545 4.740 -0.001 0.000 0.256 362 N C 0.775 176.340 175.510 0.091 0.000 0.993 362 N CA 1.771 54.898 53.050 0.128 0.000 0.759 362 N CB -1.573 37.020 38.487 0.177 0.000 0.906 362 N HN 1.470 nan 8.380 nan 0.000 0.541 363 G N -1.435 107.389 108.800 0.041 0.000 2.175 363 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.244 363 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.244 363 G C 0.147 175.040 174.900 -0.013 0.000 0.982 363 G CA 0.137 45.250 45.100 0.021 0.000 0.641 363 G HN 0.451 nan 8.290 nan 0.000 0.527 364 I N 2.677 123.205 120.570 -0.071 0.000 2.517 364 I HA 0.345 4.515 4.170 -0.001 0.000 0.285 364 I C 1.615 177.680 176.117 -0.085 0.000 1.106 364 I CA 0.335 61.530 61.300 -0.175 0.000 1.402 364 I CB 0.085 37.812 38.000 -0.455 0.000 1.399 364 I HN 0.185 nan 8.210 nan 0.000 0.535 365 G N 5.048 113.845 108.800 -0.005 0.000 2.594 365 G HA2 0.165 4.124 3.960 -0.001 0.000 0.243 365 G HA3 0.165 4.124 3.960 -0.001 0.000 0.243 365 G C 0.149 175.123 174.900 0.123 0.000 1.229 365 G CA -0.400 44.733 45.100 0.055 0.000 0.843 365 G HN 0.648 nan 8.290 nan 0.000 0.578 366 S N -0.512 115.230 115.700 0.070 0.000 2.558 366 S HA 0.479 4.948 4.470 -0.001 0.000 0.291 366 S C 0.775 175.397 174.600 0.037 0.000 1.306 366 S CA 0.783 59.020 58.200 0.061 0.000 1.056 366 S CB 0.551 63.763 63.200 0.019 0.000 0.836 366 S HN 1.679 nan 8.310 nan 0.000 0.504 367 G N 2.300 111.107 108.800 0.011 0.000 2.353 367 G HA2 0.080 4.039 3.960 -0.001 0.000 0.308 367 G HA3 0.080 4.039 3.960 -0.001 0.000 0.308 367 G C -1.511 173.246 174.900 -0.239 0.000 1.418 367 G CA -0.994 43.982 45.100 -0.206 0.000 0.966 367 G HN 0.633 nan 8.290 nan 0.000 0.638 368 N N -0.284 118.204 118.700 -0.353 0.000 2.456 368 N HA 0.675 5.415 4.740 -0.001 0.000 0.288 368 N C -1.331 173.921 175.510 -0.430 0.000 1.059 368 N CA -0.149 52.779 53.050 -0.203 0.000 0.946 368 N CB 1.157 39.613 38.487 -0.052 0.000 1.150 368 N HN 0.440 nan 8.380 nan 0.000 0.479 369 Y N 0.600 120.879 120.300 -0.035 0.000 2.553 369 Y HA 0.403 4.952 4.550 -0.001 0.000 0.347 369 Y C -0.183 175.675 175.900 -0.069 0.000 1.019 369 Y CA -0.966 57.087 58.100 -0.079 0.000 1.032 369 Y CB 1.782 40.185 38.460 -0.095 0.000 1.284 369 Y HN 0.135 nan 8.280 nan 0.000 0.466 370 V N 1.899 121.831 119.914 0.030 0.000 2.483 370 V HA 0.933 5.052 4.120 -0.001 0.000 0.295 370 V C -0.311 175.790 176.094 0.012 0.000 1.035 370 V CA -0.169 62.132 62.300 0.001 0.000 0.896 370 V CB 1.159 32.930 31.823 -0.087 0.000 0.986 370 V HN 0.879 nan 8.190 nan 0.000 0.447 371 G N 4.054 112.865 108.800 0.018 0.000 2.524 371 G HA2 0.648 4.607 3.960 -0.001 0.000 0.310 371 G HA3 0.648 4.607 3.960 -0.001 0.000 0.310 371 G C -1.631 173.252 174.900 -0.029 0.000 1.279 371 G CA -0.537 44.569 45.100 0.010 0.000 0.974 371 G HN 1.055 nan 8.290 nan 0.000 0.484 372 V N 2.855 122.747 119.914 -0.037 0.000 2.709 372 V HA 0.591 4.711 4.120 -0.001 0.000 0.308 372 V C -0.484 175.552 176.094 -0.096 0.000 1.062 372 V CA -1.021 61.235 62.300 -0.074 0.000 0.901 372 V CB 1.718 33.513 31.823 -0.046 0.000 1.003 372 V HN 0.838 nan 8.190 nan 0.000 0.425 373 L N 5.501 126.614 121.223 -0.183 0.000 2.559 373 L HA 0.269 4.608 4.340 -0.001 0.000 0.274 373 L C 1.174 177.985 176.870 -0.098 0.000 1.205 373 L CA 1.704 56.410 54.840 -0.224 0.000 0.907 373 L CB 1.292 43.123 42.059 -0.380 0.000 1.153 373 L HN 0.866 nan 8.230 nan 0.000 0.490 374 S N 5.258 120.940 115.700 -0.030 0.000 2.691 374 S HA 0.306 4.775 4.470 -0.001 0.000 0.241 374 S C -0.374 174.389 174.600 0.272 0.000 1.077 374 S CA 0.073 58.350 58.200 0.129 0.000 0.900 374 S CB 0.152 63.494 63.200 0.236 0.000 0.805 374 S HN 0.751 nan 8.310 nan 0.000 0.529 375 W N 1.425 122.755 121.300 0.050 0.000 3.005 375 W HA 0.609 5.269 4.660 -0.000 0.000 0.343 375 W C -1.631 174.994 176.519 0.176 0.000 1.243 375 W CA -1.427 55.972 57.345 0.089 0.000 1.186 375 W CB 0.193 29.698 29.460 0.075 0.000 1.453 375 W HN 0.188 nan 8.180 nan 0.000 0.575 376 I N 0.658 121.414 120.570 0.311 0.000 3.108 376 I HA 0.906 5.075 4.170 -0.001 0.000 0.312 376 I C -0.338 175.936 176.117 0.262 0.000 1.095 376 I CA -0.867 60.492 61.300 0.100 0.000 1.000 376 I CB 2.254 40.215 38.000 -0.065 0.000 1.229 376 I HN 0.550 nan 8.210 nan 0.000 0.454 377 S N 1.397 117.146 115.700 0.082 0.000 2.656 377 S HA 0.711 5.181 4.470 -0.001 0.000 0.273 377 S C -3.146 171.434 174.600 -0.033 0.000 1.168 377 S CA -1.410 56.894 58.200 0.172 0.000 0.817 377 S CB 1.288 64.695 63.200 0.345 0.000 1.146 377 S HN 0.545 nan 8.310 nan 0.000 0.475 378 P HA 0.284 nan 4.420 nan 0.000 0.267 378 P C -2.601 174.638 177.300 -0.102 0.000 1.200 378 P CA -0.641 62.428 63.100 -0.050 0.000 0.772 378 P CB -0.634 31.074 31.700 0.012 0.000 0.855 379 P HA 0.032 nan 4.420 nan 0.000 0.266 379 P C 0.547 177.741 177.300 -0.178 0.000 1.195 379 P CA 0.515 63.508 63.100 -0.179 0.000 0.768 379 P CB 0.269 31.875 31.700 -0.156 0.000 0.838 380 S N 0.682 116.249 115.700 -0.222 0.000 2.402 380 S HA -0.062 4.407 4.470 -0.001 0.000 0.229 380 S C 0.556 174.803 174.600 -0.589 0.000 1.021 380 S CA 1.074 59.070 58.200 -0.340 0.000 0.974 380 S CB -0.458 62.567 63.200 -0.291 0.000 0.800 380 S HN 0.549 nan 8.310 nan 0.000 0.484 381 H N -0.182 118.814 119.070 -0.124 0.000 2.806 381 H HA 0.345 4.900 4.556 -0.001 0.000 0.367 381 H C -2.981 172.285 175.328 -0.103 0.000 1.136 381 H CA -2.117 53.871 56.048 -0.099 0.000 1.178 381 H CB 1.144 30.847 29.762 -0.098 0.000 1.718 381 H HN 0.013 nan 8.280 nan 0.000 0.540 382 P HA -0.050 nan 4.420 nan 0.000 0.268 382 P C 0.176 177.453 177.300 -0.038 0.000 1.205 382 P CA -0.046 63.072 63.100 0.030 0.000 0.771 382 P CB 0.606 32.313 31.700 0.011 0.000 0.858 383 S N 2.161 117.829 115.700 -0.053 0.000 2.563 383 S HA 0.254 4.724 4.470 -0.001 0.000 0.294 383 S C 1.491 176.059 174.600 -0.053 0.000 1.279 383 S CA 0.986 59.133 58.200 -0.089 0.000 1.069 383 S CB -1.219 61.943 63.200 -0.063 0.000 0.828 383 S HN 0.920 nan 8.310 nan 0.000 0.497 384 G N 3.491 112.258 108.800 -0.056 0.000 2.162 384 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.260 384 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.260 384 G C 0.282 175.169 174.900 -0.021 0.000 0.976 384 G CA 0.298 45.380 45.100 -0.029 0.000 0.655 384 G HN 0.986 nan 8.290 nan 0.000 0.533 385 S N 1.212 116.892 115.700 -0.032 0.000 2.568 385 S HA 0.367 4.836 4.470 -0.001 0.000 0.282 385 S C 0.801 175.392 174.600 -0.014 0.000 1.338 385 S CA -0.204 57.982 58.200 -0.024 0.000 1.045 385 S CB 0.874 64.050 63.200 -0.041 0.000 0.873 385 S HN 0.468 nan 8.310 nan 0.000 0.516 386 Q N 0.875 120.675 119.800 0.001 0.000 2.396 386 Q HA 0.320 4.659 4.340 -0.001 0.000 0.221 386 Q C -0.204 175.792 176.000 -0.007 0.000 1.025 386 Q CA -0.378 55.437 55.803 0.019 0.000 0.946 386 Q CB 0.424 29.186 28.738 0.039 0.000 1.224 386 Q HN 0.431 nan 8.270 nan 0.000 0.539 387 V N 1.947 121.858 119.914 -0.005 0.000 2.432 387 V HA 0.073 4.192 4.120 -0.001 0.000 0.271 387 V C -0.163 175.912 176.094 -0.033 0.000 1.046 387 V CA -0.116 62.125 62.300 -0.098 0.000 0.945 387 V CB 1.023 32.678 31.823 -0.281 0.000 0.992 387 V HN 0.606 nan 8.190 nan 0.000 0.471 388 D N 4.656 125.033 120.400 -0.039 0.000 2.375 388 D HA 0.281 4.920 4.640 -0.001 0.000 0.259 388 D C 0.478 176.766 176.300 -0.021 0.000 1.235 388 D CA -0.352 53.674 54.000 0.043 0.000 0.924 388 D CB 1.150 42.004 40.800 0.090 0.000 1.143 388 D HN 0.398 nan 8.370 nan 0.000 0.529 389 L N 1.980 123.102 121.223 -0.168 0.000 2.627 389 L HA 0.127 4.466 4.340 -0.001 0.000 0.233 389 L C 1.004 177.629 176.870 -0.408 0.000 1.144 389 L CA 0.059 54.710 54.840 -0.314 0.000 0.892 389 L CB -0.053 41.755 42.059 -0.419 0.000 1.039 389 L HN 0.408 nan 8.230 nan 0.000 0.442 390 W N 0.602 121.917 121.300 0.024 0.000 2.937 390 W HA 0.030 4.690 4.660 -0.001 0.000 0.245 390 W C 1.062 177.704 176.519 0.205 0.000 1.306 390 W CA -0.218 57.207 57.345 0.133 0.000 1.470 390 W CB -0.008 29.453 29.460 0.001 0.000 1.132 390 W HN -0.046 nan 8.180 nan 0.000 0.675 391 K N 0.732 121.279 120.400 0.245 0.000 2.106 391 K HA 0.544 4.864 4.320 -0.001 0.000 0.246 391 K C 0.026 176.741 176.600 0.191 0.000 0.987 391 K CA -0.891 55.510 56.287 0.191 0.000 0.904 391 K CB 1.505 34.065 32.500 0.100 0.000 1.071 391 K HN -0.153 nan 8.250 nan 0.000 0.453 392 I N -1.572 119.112 120.570 0.189 0.000 2.750 392 I HA 0.538 4.707 4.170 -0.001 0.000 0.308 392 I C -2.462 173.698 176.117 0.072 0.000 1.016 392 I CA -2.824 58.594 61.300 0.197 0.000 1.098 392 I CB 1.628 39.826 38.000 0.329 0.000 1.279 392 I HN 0.388 nan 8.210 nan 0.000 0.454 393 P HA 0.093 nan 4.420 nan 0.000 0.274 393 P C -1.035 176.147 177.300 -0.197 0.000 1.256 393 P CA -0.386 62.597 63.100 -0.194 0.000 0.795 393 P CB 0.481 32.023 31.700 -0.264 0.000 1.038 394 N N 0.295 118.930 118.700 -0.107 0.000 2.415 394 N HA 0.046 4.785 4.740 -0.001 0.000 0.250 394 N C 0.162 175.742 175.510 0.117 0.000 1.127 394 N CA 0.044 53.111 53.050 0.028 0.000 0.945 394 N CB -0.602 37.901 38.487 0.027 0.000 1.196 394 N HN 0.247 nan 8.380 nan 0.000 0.499 395 Y N 1.098 121.500 120.300 0.171 0.000 2.561 395 Y HA 0.223 4.772 4.550 -0.001 0.000 0.291 395 Y C 1.775 177.709 175.900 0.055 0.000 1.141 395 Y CA 0.368 58.539 58.100 0.118 0.000 1.303 395 Y CB 0.162 38.666 38.460 0.073 0.000 1.015 395 Y HN 0.465 nan 8.280 nan 0.000 0.547 396 G N -0.908 108.010 108.800 0.196 0.000 2.601 396 G HA2 0.307 4.266 3.960 -0.001 0.000 0.317 396 G HA3 0.307 4.266 3.960 -0.001 0.000 0.317 396 G C 0.732 175.692 174.900 0.100 0.000 1.246 396 G CA -0.033 45.144 45.100 0.130 0.000 1.012 396 G HN 0.150 nan 8.290 nan 0.000 0.494 397 S N -1.303 114.445 115.700 0.079 0.000 2.423 397 S HA 0.060 4.530 4.470 -0.001 0.000 0.231 397 S C 1.265 175.891 174.600 0.043 0.000 1.014 397 S CA 1.054 59.288 58.200 0.057 0.000 0.965 397 S CB -0.380 62.847 63.200 0.046 0.000 0.785 397 S HN 1.302 nan 8.310 nan 0.000 0.495 398 S N -0.512 115.212 115.700 0.040 0.000 2.697 398 S HA 0.657 5.127 4.470 -0.001 0.000 0.289 398 S C 0.203 174.821 174.600 0.029 0.000 1.149 398 S CA -0.900 57.316 58.200 0.027 0.000 0.850 398 S CB 0.686 63.896 63.200 0.017 0.000 1.151 398 S HN -0.006 nan 8.310 nan 0.000 0.491 399 I N 1.458 122.041 120.570 0.022 0.000 3.111 399 I HA 0.005 4.174 4.170 -0.001 0.000 0.272 399 I C 2.420 178.548 176.117 0.018 0.000 1.268 399 I CA 1.345 62.661 61.300 0.026 0.000 1.467 399 I CB -0.672 37.340 38.000 0.021 0.000 1.087 399 I HN 0.948 nan 8.210 nan 0.000 0.467 400 T N -2.748 111.813 114.554 0.012 0.000 3.100 400 T HA 0.050 4.399 4.350 -0.001 0.000 0.253 400 T C 0.819 175.516 174.700 -0.005 0.000 1.118 400 T CA -0.216 61.887 62.100 0.005 0.000 1.058 400 T CB -0.283 68.589 68.868 0.007 0.000 0.953 400 T HN 0.359 nan 8.240 nan 0.000 0.515 401 E N 1.448 121.644 120.200 -0.007 0.000 2.316 401 E HA 0.485 4.835 4.350 -0.001 0.000 0.275 401 E C -0.287 176.257 176.600 -0.093 0.000 1.029 401 E CA -0.626 55.757 56.400 -0.029 0.000 0.871 401 E CB 0.775 30.474 29.700 -0.003 0.000 1.022 401 E HN 0.472 nan 8.360 nan 0.000 0.418 402 A N 3.413 126.153 122.820 -0.134 0.000 2.454 402 A HA 0.186 4.506 4.320 -0.001 0.000 0.260 402 A C 0.640 177.905 177.584 -0.532 0.000 1.106 402 A CA 0.147 52.044 52.037 -0.233 0.000 0.780 402 A CB 0.238 19.137 19.000 -0.169 0.000 1.044 402 A HN 0.754 nan 8.150 nan 0.000 0.498 403 T N -1.095 113.096 114.554 -0.604 0.000 3.209 403 T HA 0.252 4.602 4.350 -0.001 0.000 0.295 403 T C 0.182 174.527 174.700 -0.592 0.000 0.977 403 T CA 0.339 61.860 62.100 -0.966 0.000 0.922 403 T CB -0.338 68.196 68.868 -0.557 0.000 1.152 403 T HN 0.946 nan 8.240 nan 0.000 0.527 404 H N 0.686 119.672 119.070 -0.139 0.000 2.826 404 H HA -0.104 4.451 4.556 -0.001 0.000 0.306 404 H C -0.088 175.214 175.328 -0.044 0.000 1.235 404 H CA 0.265 56.289 56.048 -0.040 0.000 1.150 404 H CB -2.512 27.263 29.762 0.023 0.000 1.409 404 H HN 0.494 nan 8.280 nan 0.000 0.420 405 L N 0.194 121.418 121.223 0.001 0.000 2.485 405 L HA 0.271 4.610 4.340 -0.001 0.000 0.275 405 L C 1.412 178.315 176.870 0.054 0.000 1.207 405 L CA 0.337 55.180 54.840 0.004 0.000 0.855 405 L CB 0.491 42.562 42.059 0.021 0.000 1.114 405 L HN 0.450 nan 8.230 nan 0.000 0.485 406 A N 5.787 128.642 122.820 0.060 0.000 2.531 406 A HA 0.287 4.606 4.320 -0.001 0.000 0.236 406 A C -2.037 175.592 177.584 0.075 0.000 1.062 406 A CA -0.896 51.188 52.037 0.078 0.000 0.760 406 A CB -0.626 18.429 19.000 0.092 0.000 0.995 406 A HN 0.487 nan 8.150 nan 0.000 0.501 407 P HA 0.119 nan 4.420 nan 0.000 0.272 407 P C -0.052 177.273 177.300 0.042 0.000 1.240 407 P CA -0.223 62.922 63.100 0.077 0.000 0.791 407 P CB 0.430 32.190 31.700 0.099 0.000 0.978 408 S N -0.304 115.404 115.700 0.014 0.000 2.584 408 S HA 0.200 4.669 4.470 -0.001 0.000 0.270 408 S C 0.157 174.650 174.600 -0.178 0.000 1.346 408 S CA -0.413 57.696 58.200 -0.152 0.000 1.018 408 S CB 0.166 63.179 63.200 -0.311 0.000 0.899 408 S HN 0.209 nan 8.310 nan 0.000 0.542 409 V N 2.960 122.655 119.914 -0.366 0.000 2.417 409 V HA 0.410 4.529 4.120 -0.001 0.000 0.291 409 V C -1.173 174.573 176.094 -0.580 0.000 1.024 409 V CA -0.562 61.507 62.300 -0.386 0.000 0.861 409 V CB 0.688 32.265 31.823 -0.411 0.000 0.985 409 V HN 0.770 nan 8.190 nan 0.000 0.436 410 Y N 4.595 124.682 120.300 -0.355 0.000 2.446 410 Y HA 0.522 5.071 4.550 -0.001 0.000 0.338 410 Y C -2.108 173.590 175.900 -0.338 0.000 1.055 410 Y CA -2.838 55.105 58.100 -0.262 0.000 1.101 410 Y CB 1.613 39.986 38.460 -0.145 0.000 1.221 410 Y HN 0.464 nan 8.280 nan 0.000 0.460 411 P HA 0.005 nan 4.420 nan 0.000 0.264 411 P C -2.004 175.298 177.300 0.004 0.000 1.193 411 P CA -0.918 62.148 63.100 -0.057 0.000 0.763 411 P CB 0.374 32.069 31.700 -0.008 0.000 0.810 412 P HA 0.106 nan 4.420 nan 0.000 0.249 412 P C 0.481 177.888 177.300 0.179 0.000 1.229 412 P CA 0.636 63.764 63.100 0.046 0.000 0.788 412 P CB 0.095 31.724 31.700 -0.119 0.000 1.072 413 G N 0.135 109.030 108.800 0.158 0.000 2.525 413 G HA2 -0.044 3.915 3.960 -0.001 0.000 0.685 413 G HA3 -0.044 3.915 3.960 -0.001 0.000 0.685 413 G C -0.608 174.456 174.900 0.274 0.000 1.290 413 G CA -0.641 44.547 45.100 0.147 0.000 0.915 413 G HN -0.098 nan 8.290 nan 0.000 0.548 414 F N -0.326 119.673 119.950 0.083 0.000 3.027 414 F HA -0.036 4.491 4.527 -0.001 0.000 0.276 414 F C 2.173 178.012 175.800 0.065 0.000 0.967 414 F CA 2.576 60.621 58.000 0.075 0.000 0.929 414 F CB -1.362 37.703 39.000 0.108 0.000 0.873 414 F HN 2.559 nan 8.300 nan 0.000 0.787 415 G N -0.929 107.942 108.800 0.117 0.000 2.205 415 G HA2 -0.321 3.638 3.960 -0.001 0.000 0.261 415 G HA3 -0.321 3.638 3.960 -0.001 0.000 0.261 415 G C 0.177 175.133 174.900 0.093 0.000 0.980 415 G CA 0.205 45.357 45.100 0.086 0.000 0.632 415 G HN 0.541 nan 8.290 nan 0.000 0.533 416 E N 0.406 120.689 120.200 0.138 0.000 2.338 416 E HA 0.453 4.802 4.350 -0.001 0.000 0.272 416 E C 0.561 177.216 176.600 0.093 0.000 1.029 416 E CA 0.079 56.560 56.400 0.135 0.000 0.872 416 E CB 1.894 31.722 29.700 0.213 0.000 1.015 416 E HN 0.763 nan 8.360 nan 0.000 0.417 417 V N 1.078 121.036 119.914 0.074 0.000 2.667 417 V HA 0.450 4.569 4.120 -0.001 0.000 0.308 417 V C -0.121 176.007 176.094 0.056 0.000 1.048 417 V CA -1.132 61.201 62.300 0.055 0.000 0.928 417 V CB 1.132 32.983 31.823 0.047 0.000 1.004 417 V HN 0.531 nan 8.190 nan 0.000 0.444 418 L N 3.440 124.669 121.223 0.011 0.000 2.453 418 L HA 0.341 4.680 4.340 -0.001 0.000 0.272 418 L C -0.077 176.662 176.870 -0.219 0.000 1.182 418 L CA -0.043 54.715 54.840 -0.136 0.000 0.858 418 L CB 1.080 42.965 42.059 -0.290 0.000 1.120 418 L HN 0.546 nan 8.230 nan 0.000 0.474 419 V N 3.778 123.509 119.914 -0.305 0.000 2.427 419 V HA 0.403 4.522 4.120 -0.001 0.000 0.286 419 V C -0.252 175.463 176.094 -0.632 0.000 1.034 419 V CA -0.317 61.821 62.300 -0.270 0.000 0.893 419 V CB 1.324 33.104 31.823 -0.072 0.000 0.982 419 V HN 0.355 nan 8.190 nan 0.000 0.452 420 F N 3.649 123.537 119.950 -0.104 0.000 2.522 420 F HA 0.673 5.199 4.527 -0.001 0.000 0.324 420 F C -0.341 175.253 175.800 -0.343 0.000 1.077 420 F CA -0.792 57.176 58.000 -0.053 0.000 0.944 420 F CB 1.687 40.842 39.000 0.259 0.000 1.175 420 F HN 0.278 nan 8.300 nan 0.000 0.468 421 F N 3.623 123.733 119.950 0.266 0.000 2.411 421 F HA 0.543 5.069 4.527 -0.001 0.000 0.352 421 F C -0.158 175.705 175.800 0.104 0.000 1.123 421 F CA -0.800 57.280 58.000 0.132 0.000 1.044 421 F CB 1.074 40.096 39.000 0.036 0.000 1.135 421 F HN 0.071 nan 8.300 nan 0.000 0.461 422 M N 2.157 121.872 119.600 0.193 0.000 2.508 422 M HA 0.533 5.012 4.480 -0.001 0.000 0.327 422 M C -0.591 175.754 176.300 0.073 0.000 1.160 422 M CA -0.611 54.748 55.300 0.098 0.000 0.980 422 M CB 1.897 34.549 32.600 0.086 0.000 1.693 422 M HN 0.424 nan 8.290 nan 0.000 0.452 423 S N 0.978 116.693 115.700 0.025 0.000 2.549 423 S HA 0.500 4.969 4.470 -0.001 0.000 0.280 423 S C -0.726 173.881 174.600 0.013 0.000 1.109 423 S CA -1.010 57.203 58.200 0.020 0.000 0.905 423 S CB 2.292 65.495 63.200 0.004 0.000 1.081 423 S HN 0.457 nan 8.310 nan 0.000 0.477 424 K N 1.642 122.056 120.400 0.024 0.000 2.379 424 K HA 0.296 4.615 4.320 -0.001 0.000 0.284 424 K C -0.430 176.194 176.600 0.040 0.000 1.044 424 K CA -0.103 56.202 56.287 0.030 0.000 0.974 424 K CB 0.352 32.864 32.500 0.021 0.000 0.962 424 K HN 0.391 nan 8.250 nan 0.000 0.474 425 M N 6.202 125.849 119.600 0.077 0.000 2.149 425 M HA 0.326 4.806 4.480 -0.001 0.000 0.342 425 M C -2.467 173.939 176.300 0.177 0.000 1.068 425 M CA -2.558 52.808 55.300 0.109 0.000 0.991 425 M CB 1.026 33.688 32.600 0.103 0.000 1.596 425 M HN 0.307 nan 8.290 nan 0.000 0.439 426 P HA 0.566 nan 4.420 nan 0.000 0.270 426 P C -0.174 177.326 177.300 0.334 0.000 1.223 426 P CA 0.161 63.358 63.100 0.161 0.000 0.785 426 P CB 0.534 32.303 31.700 0.115 0.000 0.923 427 G N 1.177 110.117 108.800 0.235 0.000 2.369 427 G HA2 0.095 4.054 3.960 -0.001 0.000 0.307 427 G HA3 0.095 4.054 3.960 -0.001 0.000 0.307 427 G C -2.984 171.975 174.900 0.100 0.000 1.327 427 G CA -0.747 44.591 45.100 0.398 0.000 0.963 427 G HN 0.425 nan 8.290 nan 0.000 0.590 428 P HA 0.429 nan 4.420 nan 0.000 0.237 428 P C 0.523 177.718 177.300 -0.175 0.000 1.723 428 P CA 1.011 64.105 63.100 -0.011 0.000 0.882 428 P CB 0.237 31.992 31.700 0.091 0.000 1.810 429 G N -0.629 107.797 108.800 -0.623 0.000 2.506 429 G HA2 0.454 4.414 3.960 -0.001 0.000 0.292 429 G HA3 0.454 4.414 3.960 -0.001 0.000 0.292 429 G C -1.559 172.777 174.900 -0.940 0.000 1.425 429 G CA -0.423 44.179 45.100 -0.829 0.000 0.788 429 G HN 0.036 nan 8.290 nan 0.000 0.490 430 A N 0.373 122.878 122.820 -0.525 0.000 3.015 430 A HA 0.622 4.942 4.320 -0.001 0.000 0.293 430 A C -0.887 176.624 177.584 -0.123 0.000 1.572 430 A CA -0.349 51.529 52.037 -0.264 0.000 1.274 430 A CB -0.764 18.169 19.000 -0.111 0.000 1.156 430 A HN 0.487 nan 8.150 nan 0.000 0.562 431 Y N 0.343 120.649 120.300 0.010 0.000 2.313 431 Y HA 0.364 4.913 4.550 -0.001 0.000 0.332 431 Y C 0.399 176.283 175.900 -0.026 0.000 1.071 431 Y CA -1.245 56.852 58.100 -0.006 0.000 1.169 431 Y CB 0.864 39.324 38.460 0.001 0.000 1.192 431 Y HN 0.605 nan 8.280 nan 0.000 0.487 432 N N 2.469 121.237 118.700 0.112 0.000 2.442 432 N HA 0.384 5.124 4.740 -0.001 0.000 0.274 432 N C -1.838 173.605 175.510 -0.112 0.000 1.002 432 N CA -0.616 52.443 53.050 0.015 0.000 0.910 432 N CB 1.189 39.697 38.487 0.034 0.000 1.244 432 N HN 0.432 nan 8.380 nan 0.000 0.492 433 L N 5.593 126.735 121.223 -0.135 0.000 2.257 433 L HA 0.642 4.981 4.340 -0.001 0.000 0.290 433 L C -2.497 174.202 176.870 -0.285 0.000 1.044 433 L CA -1.853 52.831 54.840 -0.261 0.000 0.810 433 L CB 0.609 42.551 42.059 -0.194 0.000 1.193 433 L HN 0.422 nan 8.230 nan 0.000 0.425 434 P HA 0.390 nan 4.420 nan 0.000 0.286 434 P C -1.351 175.801 177.300 -0.246 0.000 1.261 434 P CA -0.576 62.314 63.100 -0.350 0.000 0.821 434 P CB 1.438 32.601 31.700 -0.895 0.000 1.013 435 C N 1.136 120.537 119.300 0.168 0.000 3.171 435 C HA 0.514 4.974 4.460 -0.001 0.000 0.308 435 C C 1.600 176.961 174.990 0.619 0.000 1.334 435 C CA -0.789 58.393 59.018 0.272 0.000 1.473 435 C CB 0.204 28.004 27.740 0.100 0.000 1.866 435 C HN 0.497 nan 8.230 nan 0.000 0.465 436 L N 0.332 121.910 121.223 0.593 0.000 2.270 436 L HA 0.306 4.646 4.340 -0.001 0.000 0.210 436 L C 0.200 177.330 176.870 0.433 0.000 1.104 436 L CA 1.046 56.170 54.840 0.474 0.000 0.804 436 L CB -0.179 42.117 42.059 0.396 0.000 0.937 436 L HN 0.594 nan 8.230 nan 0.000 0.450 437 L N -1.265 120.099 121.223 0.235 0.000 2.472 437 L HA 0.425 4.764 4.340 -0.001 0.000 0.260 437 L C -2.576 174.114 176.870 -0.300 0.000 0.963 437 L CA -1.999 52.761 54.840 -0.133 0.000 0.829 437 L CB 2.314 44.383 42.059 0.017 0.000 1.348 437 L HN -0.333 nan 8.230 nan 0.000 0.408 438 P HA 0.020 nan 4.420 nan 0.000 0.269 438 P C -0.065 177.146 177.300 -0.149 0.000 1.215 438 P CA -0.191 62.648 63.100 -0.434 0.000 0.780 438 P CB 0.743 32.067 31.700 -0.627 0.000 0.898 439 Q N 1.897 121.663 119.800 -0.056 0.000 2.135 439 Q HA -0.237 4.102 4.340 -0.001 0.000 0.204 439 Q C 1.294 177.327 176.000 0.055 0.000 0.981 439 Q CA 2.025 57.834 55.803 0.010 0.000 0.856 439 Q CB -0.558 28.186 28.738 0.011 0.000 0.902 439 Q HN 0.384 nan 8.270 nan 0.000 0.425 440 E N -1.330 118.914 120.200 0.073 0.000 2.274 440 E HA -0.123 4.227 4.350 -0.001 0.000 0.194 440 E C 1.341 178.058 176.600 0.195 0.000 0.996 440 E CA 0.724 57.194 56.400 0.117 0.000 0.840 440 E CB -0.223 29.541 29.700 0.106 0.000 0.772 440 E HN 0.428 nan 8.360 nan 0.000 0.491 441 Y N 0.235 120.502 120.300 -0.055 0.000 2.242 441 Y HA -0.095 4.454 4.550 -0.001 0.000 0.291 441 Y C 1.928 177.845 175.900 0.027 0.000 1.137 441 Y CA 0.518 58.590 58.100 -0.047 0.000 1.181 441 Y CB -0.372 38.023 38.460 -0.107 0.000 0.989 441 Y HN 0.064 nan 8.280 nan 0.000 0.527 442 I N -0.592 120.086 120.570 0.181 0.000 2.179 442 I HA -0.328 3.841 4.170 -0.001 0.000 0.242 442 I C 2.476 178.645 176.117 0.088 0.000 1.088 442 I CA 1.731 63.104 61.300 0.121 0.000 1.357 442 I CB -0.600 37.453 38.000 0.089 0.000 1.051 442 I HN 0.199 nan 8.210 nan 0.000 0.409 443 S N -0.345 115.401 115.700 0.076 0.000 2.382 443 S HA -0.285 4.184 4.470 -0.001 0.000 0.228 443 S C 2.094 176.717 174.600 0.038 0.000 1.027 443 S CA 1.206 59.431 58.200 0.043 0.000 0.991 443 S CB -0.837 62.383 63.200 0.032 0.000 0.823 443 S HN 0.499 nan 8.310 nan 0.000 0.469 444 H N 2.005 121.053 119.070 -0.038 0.000 2.321 444 H HA 0.054 4.610 4.556 -0.001 0.000 0.300 444 H C 2.038 177.305 175.328 -0.102 0.000 1.087 444 H CA 1.869 57.860 56.048 -0.094 0.000 1.319 444 H CB -0.335 29.330 29.762 -0.162 0.000 1.379 444 H HN 0.399 nan 8.280 nan 0.000 0.501 445 L N 0.186 121.457 121.223 0.080 0.000 2.056 445 L HA -0.125 4.215 4.340 -0.001 0.000 0.207 445 L C 3.084 179.953 176.870 -0.001 0.000 1.078 445 L CA 0.975 55.841 54.840 0.044 0.000 0.749 445 L CB -0.525 41.606 42.059 0.120 0.000 0.901 445 L HN 0.264 nan 8.230 nan 0.000 0.433 446 A N -1.101 121.722 122.820 0.005 0.000 2.015 446 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 446 A C 2.533 180.091 177.584 -0.043 0.000 1.163 446 A CA 1.922 53.956 52.037 -0.006 0.000 0.646 446 A CB -0.469 18.533 19.000 0.003 0.000 0.806 446 A HN 0.378 nan 8.150 nan 0.000 0.448 447 S N -0.747 114.901 115.700 -0.087 0.000 2.377 447 S HA -0.149 4.320 4.470 -0.001 0.000 0.223 447 S C 2.024 176.535 174.600 -0.149 0.000 1.030 447 S CA 1.361 59.489 58.200 -0.120 0.000 0.970 447 S CB -0.308 62.797 63.200 -0.160 0.000 0.830 447 S HN 0.681 nan 8.310 nan 0.000 0.473 448 E N 0.399 120.468 120.200 -0.217 0.000 2.072 448 E HA -0.148 4.201 4.350 -0.001 0.000 0.191 448 E C 0.123 176.664 176.600 -0.099 0.000 0.985 448 E CA 0.980 57.250 56.400 -0.218 0.000 0.801 448 E CB -0.160 29.345 29.700 -0.325 0.000 0.750 448 E HN 0.600 nan 8.360 nan 0.000 0.452 449 Q N -0.624 119.145 119.800 -0.051 0.000 2.451 449 Q HA -0.213 4.127 4.340 -0.001 0.000 0.305 449 Q C -0.541 175.469 176.000 0.017 0.000 1.345 449 Q CA -0.058 55.741 55.803 -0.007 0.000 0.854 449 Q CB -1.976 26.751 28.738 -0.018 0.000 1.162 449 Q HN 0.436 nan 8.270 nan 0.000 0.440 450 A N 1.399 124.257 122.820 0.063 0.000 2.572 450 A HA 0.072 4.391 4.320 -0.001 0.000 0.256 450 A C -0.522 177.098 177.584 0.060 0.000 1.041 450 A CA -0.155 51.953 52.037 0.119 0.000 0.790 450 A CB 0.156 19.364 19.000 0.347 0.000 0.947 450 A HN 0.335 nan 8.150 nan 0.000 0.518 451 P HA 0.001 nan 4.420 nan 0.000 0.231 451 P C 0.390 177.664 177.300 -0.043 0.000 1.168 451 P CA 1.208 64.303 63.100 -0.007 0.000 0.779 451 P CB -0.109 31.589 31.700 -0.004 0.000 0.844 452 T N -1.815 112.717 114.554 -0.036 0.000 2.786 452 T HA 0.586 4.935 4.350 -0.001 0.000 0.283 452 T C -0.615 173.907 174.700 -0.296 0.000 0.992 452 T CA -0.776 61.232 62.100 -0.153 0.000 0.954 452 T CB 1.623 70.460 68.868 -0.052 0.000 0.934 452 T HN -0.245 nan 8.240 nan 0.000 0.440 453 V N 2.943 122.513 119.914 -0.574 0.000 2.623 453 V HA 0.775 4.894 4.120 -0.001 0.000 0.304 453 V C 0.848 176.190 176.094 -1.254 0.000 1.054 453 V CA -0.582 61.078 62.300 -1.067 0.000 0.882 453 V CB 1.881 33.406 31.823 -0.497 0.000 1.002 453 V HN 1.188 nan 8.190 nan 0.000 0.424 454 G N 2.269 109.803 108.800 -2.111 0.000 2.574 454 G HA2 0.378 4.338 3.960 -0.001 0.000 0.248 454 G HA3 0.378 4.338 3.960 -0.001 0.000 0.248 454 G C 0.468 175.092 174.900 -0.460 0.000 1.422 454 G CA -0.126 44.364 45.100 -1.015 0.000 1.051 454 G HN 0.704 nan 8.290 nan 0.000 0.560 455 E N -0.549 119.530 120.200 -0.202 0.000 2.107 455 E HA 0.274 4.623 4.350 -0.001 0.000 0.191 455 E C 0.785 177.299 176.600 -0.143 0.000 0.982 455 E CA 0.934 57.249 56.400 -0.141 0.000 0.809 455 E CB 0.176 29.802 29.700 -0.123 0.000 0.756 455 E HN 0.450 nan 8.360 nan 0.000 0.459 456 A N 0.259 123.036 122.820 -0.071 0.000 2.594 456 A HA 0.646 4.965 4.320 -0.001 0.000 0.296 456 A C -1.561 176.034 177.584 0.018 0.000 1.061 456 A CA -0.429 51.475 52.037 -0.222 0.000 0.689 456 A CB 1.489 20.151 19.000 -0.564 0.000 1.280 456 A HN 0.080 nan 8.150 nan 0.000 0.406 457 A N 1.193 123.945 122.820 -0.114 0.000 2.260 457 A HA 0.611 4.930 4.320 -0.001 0.000 0.308 457 A C -0.371 177.046 177.584 -0.279 0.000 1.254 457 A CA -0.404 51.469 52.037 -0.273 0.000 0.874 457 A CB 0.222 18.984 19.000 -0.395 0.000 1.153 457 A HN 1.762 nan 8.150 nan 0.000 0.527 458 L N 3.992 124.973 121.223 -0.404 0.000 2.360 458 L HA 0.525 4.865 4.340 -0.001 0.000 0.276 458 L C -0.622 176.054 176.870 -0.324 0.000 1.121 458 L CA 0.448 55.067 54.840 -0.368 0.000 0.845 458 L CB 0.066 41.803 42.059 -0.537 0.000 1.143 458 L HN 0.599 nan 8.230 nan 0.000 0.452 459 L N 5.033 126.222 121.223 -0.057 0.000 2.323 459 L HA 0.556 4.895 4.340 -0.001 0.000 0.265 459 L C -0.613 176.440 176.870 0.305 0.000 1.012 459 L CA -0.866 54.022 54.840 0.081 0.000 0.820 459 L CB 1.801 44.007 42.059 0.244 0.000 1.334 459 L HN 0.601 nan 8.230 nan 0.000 0.427 460 H N -0.076 119.129 119.070 0.224 0.000 2.492 460 H HA 0.281 4.836 4.556 -0.001 0.000 0.345 460 H C -1.502 174.010 175.328 0.307 0.000 1.136 460 H CA -0.681 55.526 56.048 0.265 0.000 1.202 460 H CB 2.421 32.257 29.762 0.122 0.000 1.524 460 H HN 0.427 nan 8.280 nan 0.000 0.506 461 Y N 3.548 123.996 120.300 0.248 0.000 2.404 461 Y HA 0.303 4.852 4.550 -0.001 0.000 0.344 461 Y C -1.055 174.810 175.900 -0.058 0.000 0.970 461 Y CA -0.652 57.349 58.100 -0.165 0.000 1.180 461 Y CB 0.187 38.441 38.460 -0.343 0.000 1.138 461 Y HN 0.303 nan 8.280 nan 0.000 0.510 462 V N 5.705 125.392 119.914 -0.377 0.000 2.581 462 V HA 0.172 4.292 4.120 -0.001 0.000 0.303 462 V C -0.576 175.291 176.094 -0.378 0.000 1.041 462 V CA -1.124 61.023 62.300 -0.255 0.000 0.907 462 V CB 1.876 33.639 31.823 -0.099 0.000 0.994 462 V HN 0.692 nan 8.190 nan 0.000 0.442 463 D N 5.520 125.775 120.400 -0.240 0.000 2.339 463 D HA 0.263 4.902 4.640 -0.001 0.000 0.256 463 D C -1.507 174.715 176.300 -0.130 0.000 1.214 463 D CA -1.499 52.386 54.000 -0.190 0.000 0.877 463 D CB 1.788 42.519 40.800 -0.115 0.000 1.111 463 D HN 0.189 nan 8.370 nan 0.000 0.478 464 P HA -0.130 nan 4.420 nan 0.000 0.215 464 P C 0.562 177.830 177.300 -0.055 0.000 1.153 464 P CA 0.986 64.036 63.100 -0.083 0.000 0.853 464 P CB 0.291 31.947 31.700 -0.074 0.000 0.788 465 D N -1.209 119.162 120.400 -0.049 0.000 2.103 465 D HA -0.092 4.547 4.640 -0.001 0.000 0.199 465 D C 2.014 178.296 176.300 -0.029 0.000 0.978 465 D CA 2.061 56.041 54.000 -0.033 0.000 0.829 465 D CB -0.983 39.800 40.800 -0.028 0.000 0.981 465 D HN 0.276 nan 8.370 nan 0.000 0.464 466 T N -3.123 111.411 114.554 -0.033 0.000 3.035 466 T HA 0.239 4.589 4.350 -0.001 0.000 0.259 466 T C 1.775 176.459 174.700 -0.026 0.000 1.078 466 T CA 1.060 63.144 62.100 -0.026 0.000 1.132 466 T CB 0.224 69.076 68.868 -0.026 0.000 0.900 466 T HN 0.221 nan 8.240 nan 0.000 0.480 467 G N 1.764 110.543 108.800 -0.036 0.000 2.162 467 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.260 467 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.260 467 G C 0.138 175.022 174.900 -0.028 0.000 0.976 467 G CA 0.192 45.275 45.100 -0.029 0.000 0.655 467 G HN 0.877 nan 8.290 nan 0.000 0.533 468 R N 0.473 120.951 120.500 -0.038 0.000 2.449 468 R HA 0.256 4.595 4.340 -0.001 0.000 0.296 468 R C 0.429 176.702 176.300 -0.045 0.000 1.047 468 R CA -0.198 55.881 56.100 -0.035 0.000 1.018 468 R CB 0.169 30.450 30.300 -0.031 0.000 0.962 468 R HN 0.191 nan 8.270 nan 0.000 0.428 469 N N 4.896 123.566 118.700 -0.051 0.000 2.416 469 N HA -0.015 4.724 4.740 -0.001 0.000 0.265 469 N C 0.405 175.898 175.510 -0.029 0.000 1.195 469 N CA 0.165 53.168 53.050 -0.079 0.000 0.943 469 N CB 0.557 38.894 38.487 -0.250 0.000 1.115 469 N HN 0.668 nan 8.380 nan 0.000 0.481 470 L N 1.878 123.126 121.223 0.043 0.000 2.509 470 L HA 0.365 4.704 4.340 -0.001 0.000 0.222 470 L C 1.151 178.144 176.870 0.205 0.000 1.123 470 L CA 0.049 54.962 54.840 0.123 0.000 0.856 470 L CB -0.342 41.825 42.059 0.180 0.000 0.985 470 L HN 0.664 nan 8.230 nan 0.000 0.456 471 G N -0.134 108.812 108.800 0.242 0.000 2.384 471 G HA2 0.167 4.126 3.960 -0.001 0.000 0.300 471 G HA3 0.167 4.126 3.960 -0.001 0.000 0.300 471 G C -1.518 173.627 174.900 0.407 0.000 1.582 471 G CA -0.793 44.471 45.100 0.273 0.000 0.875 471 G HN -0.047 nan 8.290 nan 0.000 0.628 472 E N 0.068 120.412 120.200 0.240 0.000 2.249 472 E HA 0.650 4.999 4.350 -0.001 0.000 0.280 472 E C -0.908 175.832 176.600 0.233 0.000 1.016 472 E CA -0.225 56.384 56.400 0.349 0.000 0.830 472 E CB 1.614 31.459 29.700 0.242 0.000 1.081 472 E HN 0.327 nan 8.360 nan 0.000 0.395 473 F N 0.880 120.978 119.950 0.247 0.000 2.629 473 F HA 0.460 4.986 4.527 -0.001 0.000 0.316 473 F C -0.017 175.832 175.800 0.081 0.000 1.081 473 F CA -1.108 57.000 58.000 0.181 0.000 0.954 473 F CB 1.917 41.042 39.000 0.208 0.000 1.337 473 F HN 0.078 nan 8.300 nan 0.000 0.474 474 K N 1.000 121.541 120.400 0.234 0.000 2.324 474 K HA 0.797 5.117 4.320 -0.001 0.000 0.253 474 K C -1.252 175.340 176.600 -0.014 0.000 0.932 474 K CA -0.824 55.472 56.287 0.016 0.000 0.799 474 K CB 2.165 34.606 32.500 -0.099 0.000 1.154 474 K HN 0.625 nan 8.250 nan 0.000 0.425 475 A N 2.816 125.551 122.820 -0.143 0.000 2.304 475 A HA 0.537 4.856 4.320 -0.001 0.000 0.323 475 A C -1.418 175.969 177.584 -0.328 0.000 1.195 475 A CA -0.464 51.489 52.037 -0.140 0.000 0.826 475 A CB 0.271 19.241 19.000 -0.050 0.000 1.184 475 A HN 0.657 nan 8.150 nan 0.000 0.496 476 Y N 2.452 122.487 120.300 -0.440 0.000 2.387 476 Y HA 0.374 4.924 4.550 -0.001 0.000 0.330 476 Y C -1.454 174.245 175.900 -0.336 0.000 1.133 476 Y CA -1.663 56.138 58.100 -0.499 0.000 1.152 476 Y CB 1.486 39.328 38.460 -1.030 0.000 1.215 476 Y HN 0.551 nan 8.280 nan 0.000 0.466 477 P HA -0.203 nan 4.420 nan 0.000 0.217 477 P C 0.569 177.892 177.300 0.040 0.000 1.151 477 P CA 1.769 64.860 63.100 -0.014 0.000 0.849 477 P CB 0.306 31.991 31.700 -0.024 0.000 0.787 478 D N -1.861 118.587 120.400 0.081 0.000 2.378 478 D HA 0.075 4.714 4.640 -0.001 0.000 0.222 478 D C 1.252 177.693 176.300 0.234 0.000 0.980 478 D CA 1.314 55.429 54.000 0.192 0.000 0.907 478 D CB -0.539 40.463 40.800 0.337 0.000 0.899 478 D HN 0.197 nan 8.370 nan 0.000 0.527 479 G N 0.537 109.423 108.800 0.143 0.000 2.309 479 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.183 479 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.183 479 G C -0.181 174.894 174.900 0.292 0.000 1.063 479 G CA -0.192 45.023 45.100 0.192 0.000 0.768 479 G HN 0.315 nan 8.290 nan 0.000 0.490 480 F N -1.959 118.092 119.950 0.168 0.000 2.645 480 F HA 0.893 5.420 4.527 -0.001 0.000 0.310 480 F C -0.983 174.920 175.800 0.171 0.000 1.102 480 F CA -2.134 55.944 58.000 0.130 0.000 0.952 480 F CB 1.076 40.106 39.000 0.051 0.000 1.326 480 F HN 0.034 nan 8.300 nan 0.000 0.456 481 L N 1.637 123.042 121.223 0.302 0.000 2.330 481 L HA 0.858 5.197 4.340 -0.001 0.000 0.271 481 L C 0.092 177.153 176.870 0.318 0.000 1.013 481 L CA -0.217 54.753 54.840 0.216 0.000 0.816 481 L CB 2.317 44.410 42.059 0.058 0.000 1.287 481 L HN 1.015 nan 8.230 nan 0.000 0.435 482 T N -1.560 113.208 114.554 0.357 0.000 2.883 482 T HA 0.847 5.196 4.350 -0.001 0.000 0.296 482 T C -0.479 174.348 174.700 0.212 0.000 1.117 482 T CA -0.733 61.548 62.100 0.302 0.000 1.006 482 T CB 1.595 70.688 68.868 0.374 0.000 1.191 482 T HN 0.932 nan 8.240 nan 0.000 0.508 483 C N -0.283 119.038 119.300 0.035 0.000 3.323 483 C HA 0.879 5.338 4.460 -0.001 0.000 0.324 483 C C -0.981 173.964 174.990 -0.075 0.000 1.428 483 C CA -0.867 58.031 59.018 -0.201 0.000 1.368 483 C CB 0.754 28.044 27.740 -0.749 0.000 1.731 483 C HN 0.886 nan 8.230 nan 0.000 0.455 484 V N 2.665 122.523 119.914 -0.094 0.000 2.313 484 V HA 0.434 4.554 4.120 -0.001 0.000 0.278 484 V C -2.192 173.872 176.094 -0.051 0.000 1.017 484 V CA -0.997 61.287 62.300 -0.027 0.000 0.823 484 V CB 1.012 32.842 31.823 0.010 0.000 1.010 484 V HN 0.815 nan 8.190 nan 0.000 0.443 485 P HA 0.111 nan 4.420 nan 0.000 0.269 485 P C -0.290 177.004 177.300 -0.010 0.000 1.209 485 P CA -0.148 62.939 63.100 -0.022 0.000 0.776 485 P CB 0.489 32.188 31.700 -0.002 0.000 0.876 486 N N 1.465 120.161 118.700 -0.006 0.000 3.301 486 N HA 0.435 5.174 4.740 -0.001 0.000 0.289 486 N C -0.217 175.296 175.510 0.006 0.000 1.343 486 N CA 0.263 53.314 53.050 0.001 0.000 1.136 486 N CB -0.695 37.793 38.487 0.002 0.000 1.402 486 N HN 0.675 nan 8.380 nan 0.000 0.516 487 G N 0.068 108.871 108.800 0.006 0.000 2.662 487 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.686 487 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.686 487 G C 0.657 175.563 174.900 0.010 0.000 1.271 487 G CA -0.418 44.687 45.100 0.007 0.000 0.816 487 G HN 0.545 nan 8.290 nan 0.000 0.608 488 A N -0.079 122.746 122.820 0.009 0.000 2.024 488 A HA 0.298 4.617 4.320 -0.001 0.000 0.220 488 A C 1.918 179.513 177.584 0.018 0.000 1.164 488 A CA 2.396 54.440 52.037 0.011 0.000 0.643 488 A CB -0.142 18.863 19.000 0.008 0.000 0.806 488 A HN 1.680 nan 8.150 nan 0.000 0.451 489 S N 0.059 115.770 115.700 0.018 0.000 3.334 489 S HA 0.531 5.000 4.470 -0.001 0.000 0.188 489 S C 0.384 174.999 174.600 0.025 0.000 1.404 489 S CA 0.265 58.479 58.200 0.022 0.000 1.040 489 S CB -0.336 62.876 63.200 0.019 0.000 1.352 489 S HN 1.449 nan 8.310 nan 0.000 0.501 490 G N 3.311 112.130 108.800 0.032 0.000 2.409 490 G HA2 -0.096 3.863 3.960 -0.001 0.000 0.421 490 G HA3 -0.096 3.863 3.960 -0.001 0.000 0.421 490 G C -2.644 172.292 174.900 0.059 0.000 1.259 490 G CA -0.645 44.475 45.100 0.033 0.000 1.011 490 G HN 0.179 nan 8.290 nan 0.000 0.497 491 P HA -0.086 nan 4.420 nan 0.000 0.223 491 P C 1.778 179.129 177.300 0.084 0.000 1.151 491 P CA 1.917 65.097 63.100 0.133 0.000 0.787 491 P CB -0.080 31.744 31.700 0.207 0.000 0.788 492 Q N 0.417 120.264 119.800 0.079 0.000 2.226 492 Q HA -0.183 4.156 4.340 -0.001 0.000 0.204 492 Q C 1.522 177.563 176.000 0.069 0.000 0.975 492 Q CA 1.560 57.407 55.803 0.074 0.000 0.866 492 Q CB -0.972 27.813 28.738 0.080 0.000 0.915 492 Q HN 0.227 nan 8.270 nan 0.000 0.440 493 Q N 0.498 120.339 119.800 0.068 0.000 2.389 493 Q HA 0.271 4.610 4.340 -0.001 0.000 0.204 493 Q C 0.381 176.430 176.000 0.082 0.000 0.944 493 Q CA 0.184 56.027 55.803 0.067 0.000 0.908 493 Q CB 0.200 28.973 28.738 0.058 0.000 1.002 493 Q HN 0.343 nan 8.270 nan 0.000 0.493 494 L N 2.420 123.702 121.223 0.098 0.000 2.417 494 L HA 0.220 4.559 4.340 -0.001 0.000 0.268 494 L C -1.808 175.151 176.870 0.148 0.000 1.158 494 L CA -1.922 53.003 54.840 0.142 0.000 0.819 494 L CB 0.060 42.212 42.059 0.155 0.000 1.112 494 L HN 0.070 nan 8.230 nan 0.000 0.458 495 P HA -0.000 nan 4.420 nan 0.000 0.272 495 P C 0.198 177.626 177.300 0.213 0.000 1.223 495 P CA -0.229 62.959 63.100 0.147 0.000 0.784 495 P CB 1.208 32.969 31.700 0.101 0.000 0.923 496 I N 1.324 121.986 120.570 0.153 0.000 3.883 496 I HA -0.002 4.167 4.170 -0.001 0.000 0.326 496 I C 1.152 177.360 176.117 0.152 0.000 1.283 496 I CA 0.258 61.662 61.300 0.174 0.000 1.161 496 I CB -0.839 37.235 38.000 0.123 0.000 1.012 496 I HN 0.257 nan 8.210 nan 0.000 0.421 497 N N -0.335 118.417 118.700 0.088 0.000 2.276 497 N HA 0.161 4.900 4.740 -0.001 0.000 0.212 497 N C 0.635 176.097 175.510 -0.079 0.000 1.127 497 N CA 0.121 53.182 53.050 0.019 0.000 0.834 497 N CB -0.429 38.060 38.487 0.002 0.000 1.014 497 N HN 0.188 nan 8.380 nan 0.000 0.491 498 G N -0.390 108.304 108.800 -0.177 0.000 2.522 498 G HA2 0.542 4.501 3.960 -0.001 0.000 0.304 498 G HA3 0.542 4.501 3.960 -0.001 0.000 0.304 498 G C -1.075 173.554 174.900 -0.452 0.000 1.210 498 G CA -0.455 44.256 45.100 -0.648 0.000 0.960 498 G HN 0.060 nan 8.290 nan 0.000 0.497 499 V N 0.147 119.745 119.914 -0.526 0.000 2.588 499 V HA 0.379 4.498 4.120 -0.001 0.000 0.304 499 V C -1.020 174.978 176.094 -0.159 0.000 1.042 499 V CA -0.670 61.517 62.300 -0.188 0.000 0.877 499 V CB 1.559 33.316 31.823 -0.110 0.000 0.996 499 V HN 0.523 nan 8.190 nan 0.000 0.425 500 F N 3.582 123.643 119.950 0.185 0.000 2.427 500 F HA 0.507 5.034 4.527 -0.001 0.000 0.352 500 F C 0.304 176.144 175.800 0.066 0.000 1.100 500 F CA -0.179 57.929 58.000 0.180 0.000 1.191 500 F CB 1.369 40.511 39.000 0.237 0.000 1.128 500 F HN 0.148 nan 8.300 nan 0.000 0.533 501 V N 5.410 125.483 119.914 0.264 0.000 2.487 501 V HA 0.215 4.334 4.120 -0.001 0.000 0.298 501 V C -0.440 175.721 176.094 0.112 0.000 1.028 501 V CA -1.158 61.220 62.300 0.129 0.000 0.860 501 V CB 1.491 33.352 31.823 0.064 0.000 0.991 501 V HN 0.513 nan 8.190 nan 0.000 0.427 502 F N 4.910 124.832 119.950 -0.047 0.000 2.578 502 F HA 0.287 4.813 4.527 -0.001 0.000 0.376 502 F C 0.825 176.507 175.800 -0.197 0.000 1.085 502 F CA 0.538 58.468 58.000 -0.117 0.000 1.260 502 F CB 1.052 40.023 39.000 -0.047 0.000 1.095 502 F HN 0.290 nan 8.300 nan 0.000 0.573 503 V N 3.333 122.612 119.914 -1.057 0.000 2.721 503 V HA 0.191 4.311 4.120 -0.001 0.000 0.236 503 V C 0.291 175.640 176.094 -1.241 0.000 1.116 503 V CA 1.095 62.834 62.300 -0.935 0.000 1.148 503 V CB 0.090 31.428 31.823 -0.808 0.000 0.886 503 V HN 0.892 nan 8.190 nan 0.000 0.490 504 S N -2.605 112.158 115.700 -1.561 0.000 2.595 504 S HA 0.421 4.891 4.470 -0.001 0.000 0.270 504 S C -1.947 172.170 174.600 -0.805 0.000 1.145 504 S CA -0.985 56.571 58.200 -1.073 0.000 0.825 504 S CB 0.450 63.358 63.200 -0.488 0.000 1.107 504 S HN 0.215 nan 8.310 nan 0.000 0.461 505 W N 1.562 122.802 121.300 -0.100 0.000 2.272 505 W HA 0.569 5.228 4.660 -0.001 0.000 0.318 505 W C 0.434 176.848 176.519 -0.175 0.000 1.255 505 W CA -0.195 57.106 57.345 -0.073 0.000 1.200 505 W CB 1.338 30.793 29.460 -0.009 0.000 1.170 505 W HN 0.733 nan 8.180 nan 0.000 0.549 506 V N 0.084 120.019 119.914 0.034 0.000 3.141 506 V HA 0.612 4.731 4.120 -0.001 0.000 0.312 506 V C 0.054 176.142 176.094 -0.010 0.000 1.157 506 V CA -1.351 60.900 62.300 -0.082 0.000 1.041 506 V CB 1.120 32.694 31.823 -0.414 0.000 1.071 506 V HN 0.449 nan 8.190 nan 0.000 0.441 507 S N 0.137 115.865 115.700 0.048 0.000 2.568 507 S HA 0.151 4.621 4.470 -0.001 0.000 0.282 507 S C 1.233 175.803 174.600 -0.050 0.000 1.338 507 S CA 0.591 58.808 58.200 0.028 0.000 1.045 507 S CB 0.342 63.609 63.200 0.111 0.000 0.873 507 S HN 0.981 nan 8.310 nan 0.000 0.516 508 R N 2.099 122.471 120.500 -0.214 0.000 2.154 508 R HA -0.121 4.218 4.340 -0.001 0.000 0.248 508 R C 0.493 176.585 176.300 -0.347 0.000 1.155 508 R CA 1.915 57.794 56.100 -0.368 0.000 0.979 508 R CB -0.271 29.628 30.300 -0.667 0.000 0.869 508 R HN 0.756 nan 8.270 nan 0.000 0.452 509 F N -1.168 118.826 119.950 0.074 0.000 2.639 509 F HA 0.157 4.683 4.527 -0.001 0.000 0.300 509 F C -0.053 175.744 175.800 -0.004 0.000 1.109 509 F CA -1.031 56.957 58.000 -0.021 0.000 1.335 509 F CB -0.516 38.397 39.000 -0.145 0.000 1.014 509 F HN -0.072 nan 8.300 nan 0.000 0.537 510 Y N 2.419 122.753 120.300 0.056 0.000 2.805 510 Y HA 0.069 4.618 4.550 -0.001 0.000 0.331 510 Y C 0.655 176.581 175.900 0.044 0.000 1.241 510 Y CA -0.230 57.889 58.100 0.032 0.000 1.546 510 Y CB 0.267 38.726 38.460 -0.002 0.000 1.248 510 Y HN 0.086 nan 8.280 nan 0.000 0.559 511 Q N 5.934 125.499 119.800 -0.390 0.000 2.322 511 Q HA 0.381 4.720 4.340 -0.001 0.000 0.256 511 Q C -1.367 174.506 176.000 -0.213 0.000 0.960 511 Q CA -0.227 55.454 55.803 -0.203 0.000 0.934 511 Q CB 0.495 29.124 28.738 -0.181 0.000 1.200 511 Q HN 0.790 nan 8.270 nan 0.000 0.435 512 L N 3.311 124.555 121.223 0.035 0.000 2.417 512 L HA 0.302 4.641 4.340 -0.001 0.000 0.268 512 L C 0.404 177.294 176.870 0.032 0.000 1.158 512 L CA -0.436 54.466 54.840 0.103 0.000 0.819 512 L CB 0.623 42.755 42.059 0.123 0.000 1.112 512 L HN 0.489 nan 8.230 nan 0.000 0.458 513 K N 2.821 123.249 120.400 0.048 0.000 2.412 513 K HA 0.185 4.504 4.320 -0.001 0.000 0.281 513 K C -2.242 174.359 176.600 0.002 0.000 1.027 513 K CA -1.566 54.733 56.287 0.020 0.000 0.989 513 K CB 0.127 32.645 32.500 0.030 0.000 0.935 513 K HN 0.253 nan 8.250 nan 0.000 0.475 514 P HA -0.081 nan 4.420 nan 0.000 0.266 514 P C 0.044 177.327 177.300 -0.029 0.000 1.195 514 P CA -0.161 62.926 63.100 -0.021 0.000 0.768 514 P CB 0.440 32.136 31.700 -0.007 0.000 0.838 515 V N 0.000 119.878 119.914 -0.060 0.000 2.409 515 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 515 V CA 0.000 62.268 62.300 -0.053 0.000 1.235 515 V CB 0.000 31.785 31.823 -0.064 0.000 1.184 515 V HN 0.000 nan 8.190 nan 0.000 0.556