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_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 PTIGEAALLH YVDPDTGRNL GEFKAYPDGF DATA SEQUENCE LTCVPNGASS GPQQLPINGV FVFVSWVSRF YQLKPVGTV 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 0.000 175.529 175.800 -0.451 0.000 0.967 231 F CA 0.000 57.705 58.000 -0.492 0.000 1.383 231 F CB 0.000 38.389 39.000 -1.019 0.000 1.145 232 T N 3.976 117.937 114.554 -0.988 0.000 2.903 232 T HA 0.832 5.184 4.350 0.003 0.000 0.299 232 T C -1.313 172.913 174.700 -0.791 0.000 1.093 232 T CA -0.854 60.877 62.100 -0.615 0.000 1.002 232 T CB 1.953 70.694 68.868 -0.212 0.000 1.127 232 T HN 0.686 nan 8.240 nan 0.000 0.488 233 L N 1.351 122.212 121.223 -0.604 0.000 2.332 233 L HA 0.599 4.941 4.340 0.003 0.000 0.269 233 L C -2.361 173.941 176.870 -0.947 0.000 1.016 233 L CA -2.922 51.424 54.840 -0.824 0.000 0.809 233 L CB 1.694 43.425 42.059 -0.548 0.000 1.280 233 L HN 0.448 nan 8.230 nan 0.000 0.447 234 P HA -0.028 nan 4.420 nan 0.000 0.264 234 P C -0.766 176.331 177.300 -0.339 0.000 1.193 234 P CA 0.021 62.688 63.100 -0.721 0.000 0.763 234 P CB 0.277 31.672 31.700 -0.509 0.000 0.810 235 N N 3.985 122.563 118.700 -0.203 0.000 3.245 235 N HA 0.167 4.909 4.740 0.003 0.000 0.296 235 N C -1.254 174.222 175.510 -0.057 0.000 1.254 235 N CA 0.207 53.196 53.050 -0.102 0.000 1.190 235 N CB -0.912 37.530 38.487 -0.074 0.000 1.460 235 N HN 0.294 nan 8.380 nan 0.000 0.538 236 L N 1.629 122.834 121.223 -0.031 0.000 2.455 236 L HA 0.571 4.913 4.340 0.003 0.000 0.264 236 L C -2.313 174.583 176.870 0.043 0.000 0.968 236 L CA -2.046 52.799 54.840 0.007 0.000 0.827 236 L CB 2.856 44.928 42.059 0.022 0.000 1.317 236 L HN 0.164 nan 8.230 nan 0.000 0.407 237 P HA 0.152 nan 4.420 nan 0.000 0.271 237 P C 0.763 178.113 177.300 0.084 0.000 1.218 237 P CA -0.325 62.796 63.100 0.036 0.000 0.780 237 P CB 1.125 32.831 31.700 0.010 0.000 0.901 238 L N 1.850 123.151 121.223 0.130 0.000 2.079 238 L HA -0.216 4.126 4.340 0.003 0.000 0.210 238 L C 2.426 179.357 176.870 0.102 0.000 1.081 238 L CA 2.309 57.235 54.840 0.144 0.000 0.752 238 L CB -1.084 41.117 42.059 0.236 0.000 0.896 238 L HN 0.451 nan 8.230 nan 0.000 0.433 239 S N -1.107 114.650 115.700 0.094 0.000 2.507 239 S HA -0.112 4.360 4.470 0.003 0.000 0.235 239 S C 1.848 176.479 174.600 0.051 0.000 0.988 239 S CA 0.874 59.117 58.200 0.072 0.000 0.944 239 S CB -0.423 62.815 63.200 0.064 0.000 0.762 239 S HN 0.546 nan 8.310 nan 0.000 0.526 240 S N 0.438 116.166 115.700 0.047 0.000 2.575 240 S HA 0.392 4.864 4.470 0.003 0.000 0.215 240 S C 0.433 175.053 174.600 0.033 0.000 0.966 240 S CA -0.659 57.562 58.200 0.035 0.000 0.911 240 S CB -0.442 62.776 63.200 0.030 0.000 0.780 240 S HN 0.473 nan 8.310 nan 0.000 0.514 241 L N 0.494 121.737 121.223 0.033 0.000 2.347 241 L HA 0.646 4.988 4.340 0.003 0.000 0.268 241 L C 0.297 177.169 176.870 0.004 0.000 1.019 241 L CA -0.907 53.943 54.840 0.017 0.000 0.806 241 L CB 1.537 43.595 42.059 -0.000 0.000 1.339 241 L HN 0.104 nan 8.230 nan 0.000 0.463 242 S N -0.097 115.596 115.700 -0.013 0.000 2.537 242 S HA 0.296 4.768 4.470 0.003 0.000 0.301 242 S C -0.375 174.205 174.600 -0.033 0.000 1.092 242 S CA -0.728 57.465 58.200 -0.013 0.000 1.048 242 S CB 1.238 64.435 63.200 -0.006 0.000 1.053 242 S HN 0.598 nan 8.310 nan 0.000 0.501 243 N N 1.099 119.788 118.700 -0.018 0.000 2.374 243 N HA -0.024 4.718 4.740 0.003 0.000 0.241 243 N C 0.850 176.339 175.510 -0.036 0.000 1.262 243 N CA 0.619 53.655 53.050 -0.024 0.000 0.880 243 N CB 0.805 39.271 38.487 -0.034 0.000 1.105 243 N HN 0.715 nan 8.380 nan 0.000 0.438 244 S N 1.776 117.456 115.700 -0.034 0.000 2.539 244 S HA 0.233 4.704 4.470 0.003 0.000 0.221 244 S C 1.054 175.628 174.600 -0.043 0.000 0.987 244 S CA -0.257 57.929 58.200 -0.022 0.000 0.929 244 S CB 0.380 63.584 63.200 0.007 0.000 0.832 244 S HN 0.580 nan 8.310 nan 0.000 0.492 245 R N 0.818 121.261 120.500 -0.095 0.000 2.365 245 R HA 0.603 4.944 4.340 0.003 0.000 0.223 245 R C 0.203 176.402 176.300 -0.167 0.000 0.899 245 R CA 0.543 56.554 56.100 -0.149 0.000 1.059 245 R CB 0.913 31.059 30.300 -0.257 0.000 1.086 245 R HN 0.424 nan 8.270 nan 0.000 0.522 246 A N 1.226 123.969 122.820 -0.128 0.000 2.605 246 A HA 0.380 4.701 4.320 0.003 0.000 0.294 246 A C -2.749 174.793 177.584 -0.072 0.000 1.062 246 A CA -1.305 50.658 52.037 -0.123 0.000 0.682 246 A CB 1.306 20.221 19.000 -0.143 0.000 1.278 246 A HN -0.141 nan 8.150 nan 0.000 0.410 247 P HA 0.375 nan 4.420 nan 0.000 0.230 247 P C -1.056 176.234 177.300 -0.016 0.000 1.791 247 P CA 0.419 63.503 63.100 -0.026 0.000 1.020 247 P CB -0.570 31.119 31.700 -0.018 0.000 1.977 248 L N 2.905 124.118 121.223 -0.017 0.000 2.386 248 L HA 0.523 4.865 4.340 0.003 0.000 0.271 248 L C -2.437 174.436 176.870 0.004 0.000 0.993 248 L CA -3.107 51.730 54.840 -0.005 0.000 0.819 248 L CB 2.465 44.519 42.059 -0.009 0.000 1.294 248 L HN -0.121 nan 8.230 nan 0.000 0.414 249 P HA 0.034 nan 4.420 nan 0.000 0.267 249 P C -0.577 176.744 177.300 0.034 0.000 1.200 249 P CA -0.169 62.944 63.100 0.022 0.000 0.772 249 P CB 0.328 32.043 31.700 0.025 0.000 0.855 250 I N 2.384 122.982 120.570 0.046 0.000 2.533 250 I HA -0.026 4.145 4.170 0.003 0.000 0.284 250 I C 1.449 177.617 176.117 0.084 0.000 1.109 250 I CA 0.859 62.208 61.300 0.081 0.000 1.412 250 I CB 0.186 38.250 38.000 0.107 0.000 1.396 250 I HN 0.441 nan 8.210 nan 0.000 0.543 251 S N 3.162 118.914 115.700 0.088 0.000 2.520 251 S HA 0.213 4.684 4.470 0.003 0.000 0.219 251 S C 0.498 175.151 174.600 0.088 0.000 1.028 251 S CA 0.098 58.344 58.200 0.076 0.000 0.921 251 S CB 0.358 63.593 63.200 0.059 0.000 0.844 251 S HN 0.727 nan 8.310 nan 0.000 0.495 252 S N 0.093 115.857 115.700 0.107 0.000 2.636 252 S HA 0.662 5.134 4.470 0.003 0.000 0.266 252 S C -1.279 173.381 174.600 0.101 0.000 1.147 252 S CA -1.056 57.204 58.200 0.101 0.000 0.815 252 S CB 0.727 63.979 63.200 0.087 0.000 1.119 252 S HN 0.208 nan 8.310 nan 0.000 0.470 253 M N 0.910 120.540 119.600 0.050 0.000 2.478 253 M HA 0.727 5.209 4.480 0.003 0.000 0.327 253 M C 0.431 176.767 176.300 0.059 0.000 1.187 253 M CA -0.230 55.052 55.300 -0.029 0.000 1.022 253 M CB 1.948 34.472 32.600 -0.128 0.000 1.629 253 M HN 1.087 nan 8.290 nan 0.000 0.461 254 G N 1.339 110.207 108.800 0.113 0.000 2.708 254 G HA2 0.764 4.726 3.960 0.003 0.000 0.289 254 G HA3 0.764 4.726 3.960 0.003 0.000 0.289 254 G C -1.502 173.585 174.900 0.311 0.000 1.416 254 G CA -0.855 44.368 45.100 0.205 0.000 0.829 254 G HN 0.849 nan 8.290 nan 0.000 0.480 255 I N -1.502 119.230 120.570 0.270 0.000 2.982 255 I HA 0.791 4.963 4.170 0.003 0.000 0.312 255 I C 0.570 176.775 176.117 0.148 0.000 1.041 255 I CA -0.929 60.551 61.300 0.299 0.000 1.053 255 I CB 2.117 40.198 38.000 0.135 0.000 1.248 255 I HN 0.566 nan 8.210 nan 0.000 0.471 256 S N 1.658 117.352 115.700 -0.009 0.000 2.593 256 S HA 0.466 4.938 4.470 0.003 0.000 0.269 256 S C -2.366 171.865 174.600 -0.615 0.000 1.334 256 S CA -0.863 56.886 58.200 -0.751 0.000 1.015 256 S CB -0.026 62.809 63.200 -0.609 0.000 0.912 256 S HN 0.561 nan 8.310 nan 0.000 0.541 257 P HA 0.093 nan 4.420 nan 0.000 0.269 257 P C 0.143 177.233 177.300 -0.350 0.000 1.217 257 P CA -0.083 62.699 63.100 -0.530 0.000 0.783 257 P CB 0.271 31.590 31.700 -0.635 0.000 0.898 258 D N 0.147 120.421 120.400 -0.211 0.000 2.363 258 D HA -0.110 4.531 4.640 0.003 0.000 0.226 258 D C 0.468 176.689 176.300 -0.132 0.000 1.020 258 D CA 0.543 54.457 54.000 -0.144 0.000 0.892 258 D CB -1.001 39.744 40.800 -0.092 0.000 0.900 258 D HN 0.284 nan 8.370 nan 0.000 0.531 259 N N 0.169 118.773 118.700 -0.161 0.000 2.251 259 N HA 0.063 4.804 4.740 0.003 0.000 0.217 259 N C -0.762 174.659 175.510 -0.149 0.000 1.124 259 N CA -0.438 52.537 53.050 -0.126 0.000 0.843 259 N CB 0.491 38.922 38.487 -0.094 0.000 1.024 259 N HN 0.028 nan 8.380 nan 0.000 0.501 260 V N 1.004 120.788 119.914 -0.216 0.000 2.525 260 V HA 0.264 4.386 4.120 0.003 0.000 0.299 260 V C -0.149 175.846 176.094 -0.166 0.000 1.034 260 V CA -0.509 61.666 62.300 -0.210 0.000 0.863 260 V CB 1.812 33.406 31.823 -0.382 0.000 0.999 260 V HN -0.024 nan 8.190 nan 0.000 0.423 261 Q N 1.910 121.654 119.800 -0.094 0.000 2.499 261 Q HA 0.212 4.553 4.340 0.003 0.000 0.213 261 Q C 1.013 176.976 176.000 -0.062 0.000 0.929 261 Q CA 0.684 56.454 55.803 -0.054 0.000 0.904 261 Q CB 0.382 29.113 28.738 -0.012 0.000 1.052 261 Q HN 0.861 nan 8.270 nan 0.000 0.589 262 S N -0.144 115.495 115.700 -0.101 0.000 2.681 262 S HA 0.775 5.246 4.470 0.003 0.000 0.299 262 S C -0.172 174.292 174.600 -0.226 0.000 1.113 262 S CA -0.618 57.429 58.200 -0.256 0.000 1.013 262 S CB 1.731 64.631 63.200 -0.501 0.000 1.076 262 S HN 0.202 nan 8.310 nan 0.000 0.534 263 V N -1.251 118.465 119.914 -0.330 0.000 3.102 263 V HA 0.696 4.817 4.120 0.003 0.000 0.312 263 V C -0.569 175.280 176.094 -0.408 0.000 1.135 263 V CA -0.834 61.236 62.300 -0.383 0.000 1.022 263 V CB 1.577 32.979 31.823 -0.702 0.000 1.056 263 V HN 1.061 nan 8.190 nan 0.000 0.436 264 Q N 0.676 120.299 119.800 -0.295 0.000 2.141 264 Q HA 0.416 4.757 4.340 0.003 0.000 0.295 264 Q C -1.169 174.900 176.000 0.115 0.000 0.870 264 Q CA -0.494 55.251 55.803 -0.098 0.000 1.096 264 Q CB 0.336 29.066 28.738 -0.013 0.000 1.288 264 Q HN 0.728 nan 8.270 nan 0.000 0.418 265 F N 0.907 120.920 119.950 0.105 0.000 2.628 265 F HA -0.043 4.486 4.527 0.002 0.000 0.362 265 F C 1.569 177.441 175.800 0.121 0.000 1.148 265 F CA 0.357 58.428 58.000 0.119 0.000 1.352 265 F CB 0.472 39.541 39.000 0.114 0.000 1.081 265 F HN 0.283 nan 8.300 nan 0.000 0.605 266 Q N 1.060 121.066 119.800 0.344 0.000 2.396 266 Q HA 0.127 4.468 4.340 0.003 0.000 0.220 266 Q C -0.008 176.101 176.000 0.182 0.000 0.900 266 Q CA 0.413 56.349 55.803 0.222 0.000 0.925 266 Q CB -0.032 28.826 28.738 0.201 0.000 1.065 266 Q HN 0.707 nan 8.270 nan 0.000 0.535 267 N N -0.573 118.234 118.700 0.178 0.000 2.482 267 N HA 0.392 5.134 4.740 0.003 0.000 0.279 267 N C 0.265 175.859 175.510 0.141 0.000 1.182 267 N CA 0.250 53.372 53.050 0.119 0.000 0.969 267 N CB 1.140 39.661 38.487 0.056 0.000 1.201 267 N HN 0.145 nan 8.380 nan 0.000 0.523 268 G N 0.462 109.327 108.800 0.108 0.000 2.221 268 G HA2 -0.262 3.700 3.960 0.003 0.000 0.265 268 G HA3 -0.262 3.700 3.960 0.003 0.000 0.265 268 G C -0.569 174.438 174.900 0.180 0.000 1.041 268 G CA -0.067 45.111 45.100 0.130 0.000 0.807 268 G HN 0.369 nan 8.290 nan 0.000 0.502 269 R N -0.551 120.046 120.500 0.161 0.000 2.360 269 R HA 0.641 4.983 4.340 0.003 0.000 0.318 269 R C -0.575 175.807 176.300 0.137 0.000 0.950 269 R CA -0.361 55.839 56.100 0.167 0.000 0.837 269 R CB 1.028 31.425 30.300 0.161 0.000 1.165 269 R HN 0.505 nan 8.270 nan 0.000 0.458 270 C N 2.412 121.800 119.300 0.147 0.000 2.811 270 C HA 0.468 4.930 4.460 0.003 0.000 0.352 270 C C 0.496 175.571 174.990 0.141 0.000 1.098 270 C CA -0.310 58.784 59.018 0.127 0.000 1.295 270 C CB 1.460 29.272 27.740 0.119 0.000 1.758 270 C HN 0.999 nan 8.230 nan 0.000 0.488 271 T N 3.071 117.698 114.554 0.122 0.000 2.828 271 T HA 0.315 4.666 4.350 0.003 0.000 0.290 271 T C 1.343 176.123 174.700 0.133 0.000 1.019 271 T CA -0.555 61.616 62.100 0.118 0.000 1.031 271 T CB 0.593 69.515 68.868 0.090 0.000 1.001 271 T HN 0.674 nan 8.240 nan 0.000 0.531 272 L N 0.731 122.032 121.223 0.130 0.000 2.265 272 L HA -0.009 4.333 4.340 0.003 0.000 0.215 272 L C 2.106 179.121 176.870 0.241 0.000 1.117 272 L CA 1.399 56.365 54.840 0.211 0.000 0.782 272 L CB -0.635 41.499 42.059 0.125 0.000 0.914 272 L HN 0.819 nan 8.230 nan 0.000 0.441 273 D N -0.641 119.834 120.400 0.124 0.000 2.328 273 D HA 0.057 4.699 4.640 0.003 0.000 0.221 273 D C 1.313 177.658 176.300 0.076 0.000 1.072 273 D CA 0.655 54.713 54.000 0.096 0.000 0.850 273 D CB 0.289 41.105 40.800 0.027 0.000 0.922 273 D HN 0.212 nan 8.370 nan 0.000 0.516 274 G N 0.681 109.533 108.800 0.087 0.000 2.134 274 G HA2 -0.286 3.676 3.960 0.003 0.000 0.209 274 G HA3 -0.286 3.676 3.960 0.003 0.000 0.209 274 G C 0.067 174.997 174.900 0.050 0.000 0.993 274 G CA -0.174 44.963 45.100 0.061 0.000 0.669 274 G HN 0.555 nan 8.290 nan 0.000 0.519 275 R N 0.672 121.206 120.500 0.058 0.000 2.216 275 R HA 0.545 4.887 4.340 0.003 0.000 0.332 275 R C 0.625 176.963 176.300 0.064 0.000 1.056 275 R CA -0.653 55.479 56.100 0.053 0.000 0.901 275 R CB 0.075 30.406 30.300 0.052 0.000 1.039 275 R HN 0.266 nan 8.270 nan 0.000 0.456 276 L N 4.696 125.952 121.223 0.055 0.000 2.416 276 L HA 0.249 4.591 4.340 0.003 0.000 0.272 276 L C -0.199 176.712 176.870 0.068 0.000 1.161 276 L CA -0.366 54.511 54.840 0.061 0.000 0.845 276 L CB 1.169 43.255 42.059 0.045 0.000 1.119 276 L HN 0.348 nan 8.230 nan 0.000 0.464 277 V N 1.877 121.840 119.914 0.082 0.000 2.914 277 V HA 0.803 4.924 4.120 0.003 0.000 0.314 277 V C 0.680 176.827 176.094 0.087 0.000 1.084 277 V CA 0.218 62.570 62.300 0.087 0.000 0.963 277 V CB 1.383 33.267 31.823 0.103 0.000 1.025 277 V HN 1.062 nan 8.190 nan 0.000 0.432 278 G N 3.508 112.356 108.800 0.080 0.000 2.550 278 G HA2 -0.289 3.672 3.960 0.003 0.000 0.277 278 G HA3 -0.289 3.672 3.960 0.003 0.000 0.277 278 G C 0.735 175.671 174.900 0.061 0.000 1.190 278 G CA 0.668 45.809 45.100 0.069 0.000 0.971 278 G HN 1.559 nan 8.290 nan 0.000 0.559 279 T N -1.744 112.848 114.554 0.063 0.000 3.163 279 T HA 0.441 4.793 4.350 0.003 0.000 0.252 279 T C 0.934 175.678 174.700 0.074 0.000 1.056 279 T CA 1.160 63.298 62.100 0.064 0.000 0.947 279 T CB -0.071 68.843 68.868 0.076 0.000 1.016 279 T HN 0.796 nan 8.240 nan 0.000 0.554 280 T N 5.816 120.415 114.554 0.074 0.000 2.867 280 T HA 0.266 4.617 4.350 0.003 0.000 0.297 280 T C -2.178 172.544 174.700 0.037 0.000 0.989 280 T CA -0.595 61.543 62.100 0.063 0.000 1.159 280 T CB 0.712 69.624 68.868 0.074 0.000 0.928 280 T HN 0.350 nan 8.240 nan 0.000 0.538 281 P HA 0.337 nan 4.420 nan 0.000 0.283 281 P C 0.866 178.122 177.300 -0.072 0.000 1.278 281 P CA -0.636 62.427 63.100 -0.061 0.000 0.834 281 P CB 1.167 32.808 31.700 -0.099 0.000 1.150 282 V N -0.271 119.567 119.914 -0.126 0.000 2.343 282 V HA -0.112 4.010 4.120 0.003 0.000 0.247 282 V C 1.524 177.571 176.094 -0.077 0.000 1.051 282 V CA 2.066 64.314 62.300 -0.087 0.000 1.036 282 V CB -0.579 31.186 31.823 -0.096 0.000 0.654 282 V HN 0.697 nan 8.190 nan 0.000 0.451 283 S N -1.314 114.303 115.700 -0.139 0.000 2.501 283 S HA 0.378 4.850 4.470 0.003 0.000 0.301 283 S C 0.316 174.924 174.600 0.014 0.000 1.096 283 S CA -0.700 57.468 58.200 -0.053 0.000 1.063 283 S CB 1.718 64.896 63.200 -0.037 0.000 1.042 283 S HN 0.172 nan 8.310 nan 0.000 0.494 284 L N 4.998 126.243 121.223 0.036 0.000 2.265 284 L HA -0.017 4.324 4.340 0.003 0.000 0.215 284 L C 2.428 179.348 176.870 0.083 0.000 1.117 284 L CA 2.265 57.133 54.840 0.046 0.000 0.782 284 L CB -0.687 41.389 42.059 0.028 0.000 0.914 284 L HN 0.896 nan 8.230 nan 0.000 0.441 285 S N -2.391 113.389 115.700 0.133 0.000 2.500 285 S HA -0.184 4.287 4.470 0.003 0.000 0.239 285 S C 1.454 176.173 174.600 0.198 0.000 0.989 285 S CA 1.172 59.467 58.200 0.158 0.000 0.951 285 S CB -0.700 62.605 63.200 0.175 0.000 0.759 285 S HN 0.610 nan 8.310 nan 0.000 0.523 286 H N -0.155 118.921 119.070 0.010 0.000 2.652 286 H HA 0.477 5.034 4.556 0.003 0.000 0.274 286 H C -0.047 175.273 175.328 -0.013 0.000 1.021 286 H CA -0.494 55.559 56.048 0.009 0.000 1.187 286 H CB 0.184 29.957 29.762 0.019 0.000 1.505 286 H HN 0.223 nan 8.280 nan 0.000 0.530 287 V N 1.248 121.215 119.914 0.089 0.000 2.488 287 V HA 0.358 4.479 4.120 0.003 0.000 0.277 287 V C 0.803 176.858 176.094 -0.065 0.000 1.046 287 V CA 0.130 62.436 62.300 0.011 0.000 0.986 287 V CB 0.421 32.241 31.823 -0.005 0.000 0.989 287 V HN 0.604 nan 8.190 nan 0.000 0.475 288 A N 4.208 126.952 122.820 -0.125 0.000 2.846 288 A HA -0.194 4.128 4.320 0.003 0.000 0.287 288 A C 0.253 177.682 177.584 -0.258 0.000 1.469 288 A CA 1.207 53.084 52.037 -0.267 0.000 0.757 288 A CB -1.806 17.015 19.000 -0.298 0.000 1.033 288 A HN 0.769 nan 8.150 nan 0.000 0.516 289 K N -0.683 119.610 120.400 -0.177 0.000 2.340 289 K HA 0.867 5.189 4.320 0.003 0.000 0.244 289 K C 0.027 176.566 176.600 -0.101 0.000 0.973 289 K CA -0.280 55.931 56.287 -0.126 0.000 0.828 289 K CB 2.129 34.591 32.500 -0.063 0.000 1.226 289 K HN 0.878 nan 8.250 nan 0.000 0.437 290 I N -1.612 118.929 120.570 -0.047 0.000 2.934 290 I HA 0.705 4.876 4.170 0.003 0.000 0.306 290 I C -1.315 174.843 176.117 0.068 0.000 1.110 290 I CA -1.040 60.296 61.300 0.060 0.000 1.019 290 I CB 2.403 40.466 38.000 0.104 0.000 1.227 290 I HN 0.478 nan 8.210 nan 0.000 0.434 291 R N 2.814 123.371 120.500 0.095 0.000 2.564 291 R HA 0.872 5.213 4.340 0.003 0.000 0.284 291 R C -0.961 175.392 176.300 0.090 0.000 1.031 291 R CA -0.081 56.069 56.100 0.083 0.000 0.904 291 R CB 2.076 32.419 30.300 0.071 0.000 1.199 291 R HN 1.200 nan 8.270 nan 0.000 0.443 292 G N 0.447 109.304 108.800 0.096 0.000 2.441 292 G HA2 0.334 4.296 3.960 0.003 0.000 0.294 292 G HA3 0.334 4.296 3.960 0.003 0.000 0.294 292 G C -1.579 173.380 174.900 0.098 0.000 1.393 292 G CA -0.626 44.523 45.100 0.083 0.000 0.796 292 G HN 0.428 nan 8.290 nan 0.000 0.494 293 T N 0.777 115.374 114.554 0.072 0.000 2.770 293 T HA 0.583 4.934 4.350 0.003 0.000 0.283 293 T C 0.219 174.959 174.700 0.067 0.000 0.988 293 T CA -0.168 61.974 62.100 0.069 0.000 0.957 293 T CB 1.336 70.225 68.868 0.034 0.000 0.930 293 T HN 0.667 nan 8.240 nan 0.000 0.443 294 S N 2.474 118.240 115.700 0.110 0.000 2.545 294 S HA 0.181 4.653 4.470 0.003 0.000 0.275 294 S C 1.112 175.741 174.600 0.048 0.000 1.299 294 S CA -0.746 57.490 58.200 0.060 0.000 1.048 294 S CB 0.175 63.417 63.200 0.070 0.000 0.938 294 S HN 0.778 nan 8.310 nan 0.000 0.496 295 N N 2.952 121.667 118.700 0.025 0.000 2.214 295 N HA 0.238 4.980 4.740 0.003 0.000 0.214 295 N C 1.019 176.539 175.510 0.017 0.000 1.132 295 N CA 0.478 53.540 53.050 0.021 0.000 0.856 295 N CB 0.136 38.633 38.487 0.017 0.000 1.020 295 N HN 0.889 nan 8.380 nan 0.000 0.509 296 G N -1.164 107.644 108.800 0.013 0.000 2.241 296 G HA2 -0.319 3.643 3.960 0.003 0.000 0.244 296 G HA3 -0.319 3.643 3.960 0.003 0.000 0.244 296 G C 0.905 175.809 174.900 0.006 0.000 0.998 296 G CA 0.737 45.841 45.100 0.008 0.000 0.621 296 G HN 0.422 nan 8.290 nan 0.000 0.519 297 T N -0.780 113.779 114.554 0.009 0.000 3.098 297 T HA 0.478 4.830 4.350 0.003 0.000 0.246 297 T C 0.842 175.553 174.700 0.018 0.000 0.983 297 T CA 1.364 63.473 62.100 0.015 0.000 1.094 297 T CB 0.584 69.462 68.868 0.016 0.000 1.035 297 T HN 1.415 nan 8.240 nan 0.000 0.456 298 V N -0.443 119.478 119.914 0.013 0.000 3.001 298 V HA 0.700 4.822 4.120 0.003 0.000 0.314 298 V C -1.253 174.841 176.094 0.000 0.000 1.099 298 V CA -1.456 60.853 62.300 0.016 0.000 0.989 298 V CB 2.072 33.908 31.823 0.021 0.000 1.040 298 V HN 0.220 nan 8.190 nan 0.000 0.434 299 I N 2.448 123.017 120.570 -0.001 0.000 2.330 299 I HA 0.411 4.583 4.170 0.003 0.000 0.289 299 I C -0.268 175.861 176.117 0.021 0.000 1.001 299 I CA -0.200 61.095 61.300 -0.008 0.000 1.193 299 I CB 1.195 39.158 38.000 -0.062 0.000 1.345 299 I HN 0.732 nan 8.210 nan 0.000 0.461 300 N N 7.070 125.785 118.700 0.026 0.000 2.414 300 N HA 0.415 5.157 4.740 0.003 0.000 0.256 300 N C -0.853 174.680 175.510 0.038 0.000 1.029 300 N CA -0.444 52.623 53.050 0.028 0.000 0.948 300 N CB 0.974 39.477 38.487 0.027 0.000 1.102 300 N HN 0.406 nan 8.380 nan 0.000 0.496 301 L N 1.580 122.825 121.223 0.036 0.000 2.399 301 L HA 0.484 4.826 4.340 0.003 0.000 0.266 301 L C 0.955 177.851 176.870 0.044 0.000 1.114 301 L CA -0.372 54.490 54.840 0.036 0.000 0.804 301 L CB 0.996 43.042 42.059 -0.021 0.000 1.146 301 L HN 0.596 nan 8.230 nan 0.000 0.451 302 T N -2.555 112.022 114.554 0.038 0.000 2.831 302 T HA 0.435 4.787 4.350 0.003 0.000 0.287 302 T C -0.327 174.386 174.700 0.022 0.000 1.070 302 T CA -1.107 61.019 62.100 0.043 0.000 1.010 302 T CB 1.599 70.491 68.868 0.041 0.000 1.264 302 T HN 0.340 nan 8.240 nan 0.000 0.532 303 E N 0.435 120.658 120.200 0.039 0.000 2.425 303 E HA 0.152 4.504 4.350 0.003 0.000 0.258 303 E C 1.463 178.085 176.600 0.035 0.000 1.151 303 E CA -0.215 56.206 56.400 0.035 0.000 0.958 303 E CB 0.521 30.258 29.700 0.063 0.000 0.968 303 E HN 0.590 nan 8.360 nan 0.000 0.451 304 L N 0.803 122.039 121.223 0.022 0.000 2.127 304 L HA -0.219 4.122 4.340 0.003 0.000 0.211 304 L C 1.635 178.510 176.870 0.008 0.000 1.089 304 L CA 1.436 56.267 54.840 -0.014 0.000 0.757 304 L CB -0.526 41.444 42.059 -0.148 0.000 0.899 304 L HN 0.496 nan 8.230 nan 0.000 0.434 305 D N -0.730 119.679 120.400 0.014 0.000 2.336 305 D HA 0.031 4.672 4.640 0.003 0.000 0.229 305 D C 1.440 177.758 176.300 0.031 0.000 1.061 305 D CA 0.794 54.806 54.000 0.020 0.000 0.875 305 D CB 0.257 41.074 40.800 0.028 0.000 0.904 305 D HN 0.292 nan 8.370 nan 0.000 0.525 306 G N -0.510 108.316 108.800 0.044 0.000 2.217 306 G HA2 -0.273 3.689 3.960 0.003 0.000 0.246 306 G HA3 -0.273 3.689 3.960 0.003 0.000 0.246 306 G C 0.510 175.430 174.900 0.034 0.000 0.990 306 G CA 0.221 45.347 45.100 0.044 0.000 0.627 306 G HN 0.464 nan 8.290 nan 0.000 0.522 307 T N 3.613 118.188 114.554 0.034 0.000 2.946 307 T HA 0.411 4.762 4.350 0.003 0.000 0.311 307 T C -1.890 172.815 174.700 0.009 0.000 1.063 307 T CA 0.140 62.258 62.100 0.030 0.000 1.139 307 T CB 1.095 69.989 68.868 0.043 0.000 0.994 307 T HN 0.155 nan 8.240 nan 0.000 0.547 308 P HA 0.175 nan 4.420 nan 0.000 0.267 308 P C -0.922 176.223 177.300 -0.258 0.000 1.200 308 P CA -0.279 62.730 63.100 -0.152 0.000 0.772 308 P CB 0.293 31.883 31.700 -0.183 0.000 0.855 309 F N 3.650 123.328 119.950 -0.453 0.000 2.458 309 F HA 0.442 4.970 4.527 0.002 0.000 0.336 309 F C -0.364 175.059 175.800 -0.627 0.000 1.114 309 F CA -0.434 57.291 58.000 -0.460 0.000 0.987 309 F CB 0.964 39.814 39.000 -0.251 0.000 1.130 309 F HN 0.383 nan 8.300 nan 0.000 0.458 310 H N 5.792 124.153 119.070 -1.182 0.000 2.622 310 H HA 0.339 4.896 4.556 0.002 0.000 0.363 310 H C -2.048 172.462 175.328 -1.363 0.000 1.151 310 H CA -1.951 53.496 56.048 -1.002 0.000 1.184 310 H CB 1.622 31.051 29.762 -0.555 0.000 1.643 310 H HN 0.325 nan 8.280 nan 0.000 0.531 311 P HA -0.221 nan 4.420 nan 0.000 0.216 311 P C 1.195 178.428 177.300 -0.113 0.000 1.150 311 P CA 1.295 64.052 63.100 -0.571 0.000 0.843 311 P CB -0.045 31.401 31.700 -0.424 0.000 0.787 312 F N 0.104 120.026 119.950 -0.047 0.000 2.408 312 F HA -0.054 4.474 4.527 0.002 0.000 0.300 312 F C 1.509 177.263 175.800 -0.078 0.000 1.090 312 F CA 0.931 58.921 58.000 -0.018 0.000 1.427 312 F CB -1.477 37.478 39.000 -0.075 0.000 1.070 312 F HN -0.035 nan 8.300 nan 0.000 0.549 313 E N 0.792 120.588 120.200 -0.674 0.000 2.285 313 E HA 0.317 4.669 4.350 0.003 0.000 0.194 313 E C 1.247 177.875 176.600 0.046 0.000 0.997 313 E CA 0.527 56.700 56.400 -0.378 0.000 0.845 313 E CB -0.052 29.355 29.700 -0.488 0.000 0.782 313 E HN 0.607 nan 8.360 nan 0.000 0.491 314 G N 0.035 108.985 108.800 0.249 0.000 2.343 314 G HA2 -0.046 3.915 3.960 0.003 0.000 0.289 314 G HA3 -0.046 3.915 3.960 0.003 0.000 0.289 314 G C -2.598 172.548 174.900 0.409 0.000 1.295 314 G CA -0.674 44.617 45.100 0.319 0.000 0.869 314 G HN -0.252 nan 8.290 nan 0.000 0.522 315 P HA 0.340 nan 4.420 nan 0.000 0.229 315 P C 0.552 177.781 177.300 -0.118 0.000 1.160 315 P CA 1.742 64.752 63.100 -0.151 0.000 0.777 315 P CB 0.619 31.855 31.700 -0.772 0.000 0.814 316 A N -1.488 121.218 122.820 -0.190 0.000 2.544 316 A HA 0.604 4.925 4.320 0.003 0.000 0.291 316 A C -3.177 173.853 177.584 -0.924 0.000 1.055 316 A CA -1.380 50.274 52.037 -0.638 0.000 0.651 316 A CB 0.166 18.779 19.000 -0.644 0.000 1.296 316 A HN -0.261 nan 8.150 nan 0.000 0.431 317 P HA 0.230 nan 4.420 nan 0.000 0.269 317 P C -0.092 177.090 177.300 -0.197 0.000 1.217 317 P CA -0.217 62.404 63.100 -0.798 0.000 0.783 317 P CB 0.225 31.603 31.700 -0.537 0.000 0.898 318 I N 1.186 121.731 120.570 -0.043 0.000 2.775 318 I HA -0.028 4.144 4.170 0.003 0.000 0.290 318 I C 1.887 178.066 176.117 0.105 0.000 1.203 318 I CA 1.620 62.954 61.300 0.058 0.000 1.433 318 I CB -1.173 36.884 38.000 0.095 0.000 1.354 318 I HN 0.824 nan 8.210 nan 0.000 0.579 319 G N 5.919 114.788 108.800 0.114 0.000 2.234 319 G HA2 -0.319 3.642 3.960 0.003 0.000 0.260 319 G HA3 -0.319 3.642 3.960 0.003 0.000 0.260 319 G C 0.386 175.340 174.900 0.090 0.000 0.987 319 G CA -0.025 45.140 45.100 0.108 0.000 0.625 319 G HN 0.539 nan 8.290 nan 0.000 0.532 320 F N 3.341 123.279 119.950 -0.019 0.000 2.602 320 F HA 0.463 4.992 4.527 0.003 0.000 0.367 320 F C -1.351 174.432 175.800 -0.027 0.000 1.126 320 F CA -1.087 56.907 58.000 -0.009 0.000 1.321 320 F CB 0.582 39.605 39.000 0.039 0.000 1.094 320 F HN 0.006 nan 8.300 nan 0.000 0.594 321 P HA 0.014 nan 4.420 nan 0.000 0.267 321 P C -0.695 176.509 177.300 -0.159 0.000 1.200 321 P CA 0.316 63.014 63.100 -0.670 0.000 0.772 321 P CB 0.472 31.188 31.700 -1.639 0.000 0.855 322 D N 1.704 122.076 120.400 -0.046 0.000 2.623 322 D HA 0.080 4.722 4.640 0.003 0.000 0.252 322 D C -0.501 175.875 176.300 0.127 0.000 1.294 322 D CA -0.090 54.045 54.000 0.225 0.000 0.824 322 D CB -0.538 40.439 40.800 0.296 0.000 1.070 322 D HN 0.046 nan 8.370 nan 0.000 0.487 323 L N 1.725 122.987 121.223 0.064 0.000 2.295 323 L HA 0.514 4.856 4.340 0.003 0.000 0.288 323 L C 1.281 178.300 176.870 0.249 0.000 1.079 323 L CA -0.137 54.745 54.840 0.069 0.000 0.830 323 L CB 1.139 43.162 42.059 -0.060 0.000 1.200 323 L HN 0.094 nan 8.230 nan 0.000 0.438 324 G N 1.343 110.200 108.800 0.094 0.000 2.616 324 G HA2 0.441 4.403 3.960 0.003 0.000 0.268 324 G HA3 0.441 4.403 3.960 0.003 0.000 0.268 324 G C 0.727 175.607 174.900 -0.033 0.000 1.213 324 G CA -0.090 45.021 45.100 0.017 0.000 0.926 324 G HN 0.993 nan 8.290 nan 0.000 0.523 325 G N -2.329 106.421 108.800 -0.083 0.000 2.221 325 G HA2 0.061 4.023 3.960 0.003 0.000 0.265 325 G HA3 0.061 4.023 3.960 0.003 0.000 0.265 325 G C 0.393 175.213 174.900 -0.134 0.000 1.041 325 G CA 0.788 45.837 45.100 -0.085 0.000 0.807 325 G HN 2.240 nan 8.290 nan 0.000 0.502 326 C N -2.739 116.447 119.300 -0.189 0.000 3.253 326 C HA 0.701 5.163 4.460 0.003 0.000 0.342 326 C C -0.654 174.123 174.990 -0.355 0.000 1.306 326 C CA -1.351 57.533 59.018 -0.223 0.000 1.207 326 C CB 1.400 29.030 27.740 -0.183 0.000 1.479 326 C HN 0.252 nan 8.230 nan 0.000 0.469 327 D N 0.921 121.110 120.400 -0.353 0.000 2.210 327 D HA 0.605 5.247 4.640 0.003 0.000 0.249 327 D C -0.617 175.373 176.300 -0.517 0.000 1.062 327 D CA 0.265 53.942 54.000 -0.539 0.000 0.891 327 D CB 0.706 41.228 40.800 -0.463 0.000 1.186 327 D HN 0.587 nan 8.370 nan 0.000 0.432 328 W N 0.722 121.545 121.300 -0.794 0.000 2.512 328 W HA 0.335 4.997 4.660 0.003 0.000 0.335 328 W C -0.070 175.693 176.519 -1.261 0.000 1.088 328 W CA -0.572 56.281 57.345 -0.821 0.000 1.236 328 W CB 0.057 29.156 29.460 -0.603 0.000 1.307 328 W HN 0.329 nan 8.180 nan 0.000 0.567 329 H N 1.846 120.618 119.070 -0.497 0.000 2.860 329 H HA 0.472 5.029 4.556 0.003 0.000 0.312 329 H C -0.386 174.725 175.328 -0.362 0.000 0.995 329 H CA -0.406 55.256 56.048 -0.643 0.000 1.311 329 H CB 1.233 30.089 29.762 -1.511 0.000 1.478 329 H HN 0.100 nan 8.280 nan 0.000 0.508 330 I N 2.357 122.847 120.570 -0.133 0.000 2.377 330 I HA 0.155 4.327 4.170 0.003 0.000 0.293 330 I C -0.062 176.085 176.117 0.050 0.000 0.987 330 I CA -0.778 60.496 61.300 -0.043 0.000 1.185 330 I CB 1.361 39.366 38.000 0.008 0.000 1.341 330 I HN 0.539 nan 8.210 nan 0.000 0.455 331 N N 7.603 126.330 118.700 0.045 0.000 2.408 331 N HA 0.298 5.040 4.740 0.003 0.000 0.257 331 N C -0.918 174.616 175.510 0.040 0.000 1.064 331 N CA -0.208 52.880 53.050 0.063 0.000 0.952 331 N CB 0.665 39.193 38.487 0.068 0.000 1.093 331 N HN 0.356 nan 8.380 nan 0.000 0.490 332 M N 2.286 121.908 119.600 0.037 0.000 2.238 332 M HA 0.317 4.798 4.480 0.003 0.000 0.350 332 M C 0.091 176.444 176.300 0.088 0.000 1.138 332 M CA -0.541 54.779 55.300 0.033 0.000 1.040 332 M CB 0.782 33.309 32.600 -0.122 0.000 1.639 332 M HN 0.574 nan 8.290 nan 0.000 0.451 333 T N 0.861 115.453 114.554 0.063 0.000 2.864 333 T HA 0.765 5.116 4.350 0.003 0.000 0.289 333 T C -0.675 173.961 174.700 -0.107 0.000 1.082 333 T CA -0.951 61.145 62.100 -0.006 0.000 1.009 333 T CB 2.440 71.263 68.868 -0.075 0.000 1.234 333 T HN 0.634 nan 8.240 nan 0.000 0.526 334 Q N 0.015 119.708 119.800 -0.178 0.000 2.331 334 Q HA 0.466 4.807 4.340 0.003 0.000 0.272 334 Q C -1.479 174.411 176.000 -0.184 0.000 1.062 334 Q CA -0.768 54.881 55.803 -0.256 0.000 0.806 334 Q CB 2.217 30.826 28.738 -0.214 0.000 1.312 334 Q HN 0.598 nan 8.270 nan 0.000 0.431 335 F N 0.959 120.940 119.950 0.051 0.000 2.543 335 F HA 0.290 4.819 4.527 0.002 0.000 0.375 335 F C 1.532 177.368 175.800 0.060 0.000 1.075 335 F CA 1.191 59.216 58.000 0.042 0.000 1.225 335 F CB 0.480 39.490 39.000 0.016 0.000 1.099 335 F HN 0.914 nan 8.300 nan 0.000 0.561 336 G N 1.700 110.597 108.800 0.163 0.000 2.176 336 G HA2 -0.268 3.694 3.960 0.003 0.000 0.253 336 G HA3 -0.268 3.694 3.960 0.003 0.000 0.253 336 G C -0.282 174.458 174.900 -0.266 0.000 0.979 336 G CA -0.206 44.866 45.100 -0.046 0.000 0.641 336 G HN 0.797 nan 8.290 nan 0.000 0.530 337 H N 0.037 119.107 119.070 0.000 0.000 2.690 337 H HA 0.710 5.268 4.556 0.003 0.000 0.368 337 H C 0.293 175.616 175.328 -0.008 0.000 1.150 337 H CA 0.005 56.044 56.048 -0.016 0.000 1.174 337 H CB 1.703 31.436 29.762 -0.047 0.000 1.684 337 H HN 0.181 nan 8.280 nan 0.000 0.538 338 S N 1.227 116.996 115.700 0.115 0.000 2.608 338 S HA 0.436 4.908 4.470 0.003 0.000 0.261 338 S C -0.355 174.294 174.600 0.081 0.000 1.314 338 S CA -0.221 58.024 58.200 0.075 0.000 0.992 338 S CB 0.473 63.706 63.200 0.055 0.000 0.935 338 S HN 0.805 nan 8.310 nan 0.000 0.564 339 S N 0.158 115.893 115.700 0.058 0.000 3.386 339 S HA -0.070 4.402 4.470 0.003 0.000 0.810 339 S C -0.790 173.844 174.600 0.057 0.000 1.062 339 S CA -0.295 57.938 58.200 0.056 0.000 1.151 339 S CB -0.490 62.747 63.200 0.062 0.000 0.758 339 S HN 0.886 nan 8.310 nan 0.000 0.308 340 Q N -0.581 119.253 119.800 0.057 0.000 2.433 340 Q HA 0.871 5.213 4.340 0.003 0.000 0.279 340 Q C -1.282 174.757 176.000 0.066 0.000 1.105 340 Q CA -0.970 54.870 55.803 0.062 0.000 0.815 340 Q CB 2.229 30.998 28.738 0.052 0.000 1.403 340 Q HN 0.618 nan 8.270 nan 0.000 0.435 341 T N 1.122 115.713 114.554 0.062 0.000 2.921 341 T HA 0.226 4.577 4.350 0.003 0.000 0.297 341 T C -1.167 173.567 174.700 0.057 0.000 1.013 341 T CA -0.668 61.460 62.100 0.047 0.000 0.990 341 T CB 1.707 70.577 68.868 0.003 0.000 1.023 341 T HN 0.598 nan 8.240 nan 0.000 0.447 342 Q N 2.336 122.192 119.800 0.093 0.000 2.288 342 Q HA 0.283 4.624 4.340 0.003 0.000 0.258 342 Q C -1.474 174.616 176.000 0.149 0.000 0.957 342 Q CA -0.544 55.341 55.803 0.136 0.000 0.919 342 Q CB 0.464 29.317 28.738 0.192 0.000 1.185 342 Q HN 0.671 nan 8.270 nan 0.000 0.408 343 Y N 4.960 125.242 120.300 -0.031 0.000 2.342 343 Y HA 0.288 4.840 4.550 0.002 0.000 0.338 343 Y C -1.276 174.585 175.900 -0.064 0.000 0.965 343 Y CA -1.480 56.581 58.100 -0.065 0.000 1.159 343 Y CB 1.013 39.408 38.460 -0.109 0.000 1.157 343 Y HN 0.573 nan 8.280 nan 0.000 0.486 344 D N 6.068 126.379 120.400 -0.148 0.000 2.274 344 D HA 0.372 5.014 4.640 0.003 0.000 0.239 344 D C -0.899 175.068 176.300 -0.556 0.000 1.104 344 D CA -0.083 53.717 54.000 -0.333 0.000 0.840 344 D CB 2.147 42.908 40.800 -0.064 0.000 1.100 344 D HN 0.289 nan 8.370 nan 0.000 0.477 345 V N 2.353 121.833 119.914 -0.723 0.000 2.376 345 V HA 0.133 4.255 4.120 0.003 0.000 0.287 345 V C -0.146 175.501 176.094 -0.746 0.000 1.015 345 V CA -0.932 60.932 62.300 -0.726 0.000 0.834 345 V CB 1.806 33.177 31.823 -0.753 0.000 1.001 345 V HN 0.373 nan 8.190 nan 0.000 0.428 346 D N 3.461 123.523 120.400 -0.564 0.000 2.295 346 D HA 0.207 4.849 4.640 0.003 0.000 0.248 346 D C 1.282 177.116 176.300 -0.778 0.000 1.154 346 D CA 0.050 53.721 54.000 -0.549 0.000 0.857 346 D CB 2.032 42.674 40.800 -0.262 0.000 1.117 346 D HN 0.682 nan 8.370 nan 0.000 0.468 347 T N -0.640 113.270 114.554 -1.073 0.000 3.129 347 T HA -0.058 4.294 4.350 0.003 0.000 0.251 347 T C 1.562 175.794 174.700 -0.779 0.000 1.117 347 T CA 0.835 61.966 62.100 -1.615 0.000 1.034 347 T CB -0.267 67.541 68.868 -1.766 0.000 0.968 347 T HN 0.408 nan 8.240 nan 0.000 0.526 348 T N -0.439 113.854 114.554 -0.434 0.000 2.978 348 T HA 0.191 4.543 4.350 0.003 0.000 0.262 348 T C -1.123 173.501 174.700 -0.127 0.000 1.063 348 T CA -0.372 61.600 62.100 -0.214 0.000 1.140 348 T CB -1.221 67.564 68.868 -0.138 0.000 0.886 348 T HN 0.386 nan 8.240 nan 0.000 0.470 349 P HA 0.214 nan 4.420 nan 0.000 0.274 349 P C 0.039 177.346 177.300 0.012 0.000 1.246 349 P CA -0.108 62.952 63.100 -0.068 0.000 0.795 349 P CB 0.746 32.413 31.700 -0.055 0.000 1.006 350 D N -0.985 119.416 120.400 0.002 0.000 2.371 350 D HA -0.110 4.531 4.640 0.003 0.000 0.221 350 D C 1.076 177.405 176.300 0.049 0.000 0.986 350 D CA 0.984 55.000 54.000 0.027 0.000 0.899 350 D CB -1.027 39.777 40.800 0.006 0.000 0.902 350 D HN 0.418 nan 8.370 nan 0.000 0.530 351 T N -3.155 111.435 114.554 0.060 0.000 3.113 351 T HA 0.035 4.387 4.350 0.003 0.000 0.256 351 T C 0.443 175.212 174.700 0.116 0.000 1.131 351 T CA -0.471 61.672 62.100 0.072 0.000 1.074 351 T CB -0.750 68.159 68.868 0.068 0.000 0.944 351 T HN 0.085 nan 8.240 nan 0.000 0.516 352 F N 2.876 122.816 119.950 -0.016 0.000 2.406 352 F HA 0.521 5.049 4.527 0.003 0.000 0.358 352 F C -0.531 175.276 175.800 0.012 0.000 1.161 352 F CA -1.315 56.678 58.000 -0.012 0.000 1.185 352 F CB 0.624 39.574 39.000 -0.084 0.000 1.421 352 F HN -0.121 nan 8.300 nan 0.000 0.576 353 V N 8.692 128.441 119.914 -0.275 0.000 2.468 353 V HA 0.169 4.291 4.120 0.003 0.000 0.256 353 V C -1.676 174.279 176.094 -0.232 0.000 0.998 353 V CA -0.804 61.403 62.300 -0.157 0.000 1.114 353 V CB 0.506 32.313 31.823 -0.028 0.000 1.378 353 V HN 0.514 nan 8.190 nan 0.000 0.573 354 P HA -0.193 nan 4.420 nan 0.000 0.220 354 P C 1.420 178.623 177.300 -0.162 0.000 1.148 354 P CA 1.391 64.197 63.100 -0.490 0.000 0.803 354 P CB 0.363 31.463 31.700 -0.999 0.000 0.782 355 H N 0.531 119.565 119.070 -0.060 0.000 2.456 355 H HA -0.025 4.533 4.556 0.003 0.000 0.296 355 H C 1.503 176.920 175.328 0.148 0.000 1.079 355 H CA 1.285 57.394 56.048 0.102 0.000 1.322 355 H CB -0.841 28.952 29.762 0.053 0.000 1.388 355 H HN 0.057 nan 8.280 nan 0.000 0.538 356 L N -0.709 120.460 121.223 -0.089 0.000 2.700 356 L HA 0.280 4.622 4.340 0.003 0.000 0.234 356 L C 1.375 178.226 176.870 -0.032 0.000 1.156 356 L CA 0.306 55.065 54.840 -0.135 0.000 0.946 356 L CB 0.245 42.261 42.059 -0.072 0.000 1.216 356 L HN 0.575 nan 8.230 nan 0.000 0.493 357 G N 0.377 109.207 108.800 0.049 0.000 2.160 357 G HA2 -0.283 3.679 3.960 0.003 0.000 0.251 357 G HA3 -0.283 3.679 3.960 0.003 0.000 0.251 357 G C 0.159 175.054 174.900 -0.009 0.000 1.008 357 G CA 0.522 45.666 45.100 0.074 0.000 0.724 357 G HN 0.379 nan 8.290 nan 0.000 0.514 358 S N -0.308 115.359 115.700 -0.056 0.000 2.614 358 S HA 0.784 5.256 4.470 0.003 0.000 0.288 358 S C -0.274 174.281 174.600 -0.075 0.000 1.137 358 S CA -0.226 57.952 58.200 -0.038 0.000 0.992 358 S CB 0.966 64.156 63.200 -0.016 0.000 1.026 358 S HN 1.308 nan 8.310 nan 0.000 0.486 359 I N 2.022 122.585 120.570 -0.011 0.000 2.828 359 I HA 0.579 4.750 4.170 0.003 0.000 0.302 359 I C -0.233 175.967 176.117 0.138 0.000 1.101 359 I CA -1.156 60.176 61.300 0.054 0.000 1.031 359 I CB 1.991 40.069 38.000 0.129 0.000 1.231 359 I HN 0.574 nan 8.210 nan 0.000 0.427 360 Q N 3.790 123.706 119.800 0.193 0.000 2.330 360 Q HA 0.163 4.504 4.340 0.003 0.000 0.279 360 Q C 0.602 176.711 176.000 0.181 0.000 1.024 360 Q CA 0.413 56.309 55.803 0.155 0.000 0.900 360 Q CB 1.464 30.286 28.738 0.140 0.000 1.221 360 Q HN 0.920 nan 8.270 nan 0.000 0.396 361 A N 3.704 126.565 122.820 0.069 0.000 2.015 361 A HA -0.186 4.135 4.320 0.003 0.000 0.219 361 A C 1.039 178.659 177.584 0.060 0.000 1.163 361 A CA 0.952 52.970 52.037 -0.032 0.000 0.646 361 A CB -0.494 18.470 19.000 -0.060 0.000 0.806 361 A HN 1.004 nan 8.150 nan 0.000 0.448 362 N N -1.751 117.022 118.700 0.122 0.000 2.707 362 N HA -0.197 4.544 4.740 0.003 0.000 0.253 362 N C 0.775 176.337 175.510 0.087 0.000 0.998 362 N CA 1.794 54.918 53.050 0.124 0.000 0.751 362 N CB -1.561 37.032 38.487 0.176 0.000 0.920 362 N HN 1.478 nan 8.380 nan 0.000 0.539 363 G N -1.554 107.268 108.800 0.037 0.000 2.194 363 G HA2 -0.260 3.702 3.960 0.003 0.000 0.236 363 G HA3 -0.260 3.702 3.960 0.003 0.000 0.236 363 G C 0.133 175.023 174.900 -0.017 0.000 0.987 363 G CA 0.107 45.218 45.100 0.019 0.000 0.635 363 G HN 0.437 nan 8.290 nan 0.000 0.520 364 I N 2.763 123.286 120.570 -0.079 0.000 2.517 364 I HA 0.342 4.513 4.170 0.003 0.000 0.285 364 I C 1.640 177.703 176.117 -0.090 0.000 1.106 364 I CA 0.352 61.542 61.300 -0.183 0.000 1.402 364 I CB 0.054 37.770 38.000 -0.473 0.000 1.399 364 I HN 0.194 nan 8.210 nan 0.000 0.535 365 G N 5.022 113.818 108.800 -0.007 0.000 2.614 365 G HA2 0.129 4.091 3.960 0.003 0.000 0.239 365 G HA3 0.129 4.091 3.960 0.003 0.000 0.239 365 G C 0.198 175.174 174.900 0.126 0.000 1.240 365 G CA -0.393 44.742 45.100 0.059 0.000 0.842 365 G HN 0.653 nan 8.290 nan 0.000 0.584 366 S N -0.400 115.344 115.700 0.073 0.000 2.573 366 S HA 0.457 4.929 4.470 0.003 0.000 0.297 366 S C 0.802 175.418 174.600 0.027 0.000 1.280 366 S CA 0.869 59.104 58.200 0.059 0.000 1.061 366 S CB 0.389 63.601 63.200 0.020 0.000 0.812 366 S HN 1.719 nan 8.310 nan 0.000 0.500 367 G N 2.480 111.272 108.800 -0.013 0.000 2.361 367 G HA2 0.064 4.025 3.960 0.003 0.000 0.305 367 G HA3 0.064 4.025 3.960 0.003 0.000 0.305 367 G C -1.461 173.261 174.900 -0.297 0.000 1.367 367 G CA -0.989 43.958 45.100 -0.255 0.000 0.951 367 G HN 0.637 nan 8.290 nan 0.000 0.615 368 N N -0.247 118.204 118.700 -0.414 0.000 2.438 368 N HA 0.663 5.404 4.740 0.003 0.000 0.282 368 N C -1.305 173.903 175.510 -0.503 0.000 1.037 368 N CA -0.148 52.748 53.050 -0.257 0.000 0.942 368 N CB 1.102 39.534 38.487 -0.092 0.000 1.136 368 N HN 0.433 nan 8.380 nan 0.000 0.481 369 Y N 0.663 120.915 120.300 -0.081 0.000 2.545 369 Y HA 0.421 4.972 4.550 0.002 0.000 0.348 369 Y C -0.081 175.752 175.900 -0.111 0.000 1.002 369 Y CA -0.937 57.088 58.100 -0.124 0.000 1.039 369 Y CB 1.822 40.206 38.460 -0.126 0.000 1.271 369 Y HN 0.081 nan 8.280 nan 0.000 0.467 370 V N 1.665 121.569 119.914 -0.016 0.000 2.483 370 V HA 0.820 4.941 4.120 0.003 0.000 0.295 370 V C 0.088 176.178 176.094 -0.006 0.000 1.035 370 V CA -0.596 61.684 62.300 -0.034 0.000 0.896 370 V CB 1.516 33.260 31.823 -0.132 0.000 0.986 370 V HN 0.920 nan 8.190 nan 0.000 0.447 371 G N 2.276 111.080 108.800 0.007 0.000 2.495 371 G HA2 0.633 4.595 3.960 0.003 0.000 0.318 371 G HA3 0.633 4.595 3.960 0.003 0.000 0.318 371 G C -1.603 173.275 174.900 -0.037 0.000 1.257 371 G CA -0.602 44.500 45.100 0.004 0.000 0.962 371 G HN 0.661 nan 8.290 nan 0.000 0.483 372 V N 3.380 123.268 119.914 -0.043 0.000 2.656 372 V HA 0.597 4.719 4.120 0.003 0.000 0.307 372 V C -0.344 175.688 176.094 -0.103 0.000 1.051 372 V CA -1.040 61.212 62.300 -0.079 0.000 0.893 372 V CB 1.651 33.444 31.823 -0.049 0.000 0.999 372 V HN 0.814 nan 8.190 nan 0.000 0.426 373 L N 5.563 126.672 121.223 -0.191 0.000 2.540 373 L HA 0.251 4.592 4.340 0.003 0.000 0.276 373 L C 1.177 177.988 176.870 -0.099 0.000 1.212 373 L CA 1.692 56.395 54.840 -0.228 0.000 0.893 373 L CB 1.298 43.128 42.059 -0.382 0.000 1.138 373 L HN 0.872 nan 8.230 nan 0.000 0.491 374 S N 5.162 120.843 115.700 -0.032 0.000 2.691 374 S HA 0.306 4.778 4.470 0.003 0.000 0.241 374 S C -0.373 174.388 174.600 0.269 0.000 1.077 374 S CA 0.039 58.315 58.200 0.126 0.000 0.900 374 S CB 0.147 63.486 63.200 0.232 0.000 0.805 374 S HN 0.746 nan 8.310 nan 0.000 0.529 375 W N 1.577 122.910 121.300 0.055 0.000 3.025 375 W HA 0.633 5.295 4.660 0.003 0.000 0.343 375 W C -1.611 175.023 176.519 0.192 0.000 1.246 375 W CA -1.385 56.017 57.345 0.096 0.000 1.178 375 W CB 0.236 29.741 29.460 0.075 0.000 1.463 375 W HN 0.191 nan 8.180 nan 0.000 0.578 376 I N 0.619 121.377 120.570 0.314 0.000 3.042 376 I HA 0.887 5.059 4.170 0.003 0.000 0.310 376 I C -0.385 175.892 176.117 0.267 0.000 1.117 376 I CA -0.886 60.473 61.300 0.098 0.000 1.003 376 I CB 2.245 40.213 38.000 -0.054 0.000 1.228 376 I HN 0.526 nan 8.210 nan 0.000 0.443 377 S N 1.506 117.262 115.700 0.094 0.000 2.671 377 S HA 0.732 5.204 4.470 0.003 0.000 0.277 377 S C -3.125 171.455 174.600 -0.033 0.000 1.165 377 S CA -1.473 56.835 58.200 0.179 0.000 0.822 377 S CB 1.381 64.795 63.200 0.356 0.000 1.150 377 S HN 0.541 nan 8.310 nan 0.000 0.479 378 P HA 0.258 nan 4.420 nan 0.000 0.268 378 P C -2.547 174.688 177.300 -0.109 0.000 1.208 378 P CA -0.756 62.310 63.100 -0.057 0.000 0.777 378 P CB -0.507 31.196 31.700 0.006 0.000 0.875 379 P HA 0.050 nan 4.420 nan 0.000 0.271 379 P C 0.310 177.491 177.300 -0.198 0.000 1.216 379 P CA 0.332 63.317 63.100 -0.191 0.000 0.776 379 P CB 0.460 32.057 31.700 -0.172 0.000 0.881 380 S N 0.852 116.398 115.700 -0.257 0.000 2.423 380 S HA -0.064 4.407 4.470 0.003 0.000 0.231 380 S C 0.640 174.830 174.600 -0.682 0.000 1.014 380 S CA 1.024 58.980 58.200 -0.406 0.000 0.965 380 S CB -0.484 62.484 63.200 -0.386 0.000 0.785 380 S HN 0.574 nan 8.310 nan 0.000 0.495 381 H N -0.228 118.767 119.070 -0.124 0.000 2.806 381 H HA 0.337 4.895 4.556 0.003 0.000 0.367 381 H C -3.033 172.234 175.328 -0.101 0.000 1.136 381 H CA -2.168 53.821 56.048 -0.099 0.000 1.178 381 H CB 1.054 30.757 29.762 -0.098 0.000 1.718 381 H HN -0.008 nan 8.280 nan 0.000 0.540 382 P HA -0.028 nan 4.420 nan 0.000 0.268 382 P C 0.002 177.286 177.300 -0.027 0.000 1.204 382 P CA -0.158 62.964 63.100 0.037 0.000 0.768 382 P CB 0.514 32.222 31.700 0.014 0.000 0.842 383 S N 1.866 117.542 115.700 -0.040 0.000 2.558 383 S HA 0.290 4.762 4.470 0.003 0.000 0.288 383 S C 1.409 175.981 174.600 -0.047 0.000 1.318 383 S CA 0.248 58.397 58.200 -0.086 0.000 1.056 383 S CB -0.420 62.737 63.200 -0.072 0.000 0.853 383 S HN 1.011 nan 8.310 nan 0.000 0.505 384 G N 1.747 110.518 108.800 -0.050 0.000 2.184 384 G HA2 -0.307 3.655 3.960 0.003 0.000 0.264 384 G HA3 -0.307 3.655 3.960 0.003 0.000 0.264 384 G C 0.255 175.145 174.900 -0.017 0.000 0.975 384 G CA 0.309 45.394 45.100 -0.025 0.000 0.642 384 G HN 1.785 nan 8.290 nan 0.000 0.536 385 S N 0.213 115.898 115.700 -0.026 0.000 2.593 385 S HA 0.643 5.115 4.470 0.003 0.000 0.269 385 S C 0.233 174.827 174.600 -0.010 0.000 1.334 385 S CA -0.482 57.708 58.200 -0.017 0.000 1.015 385 S CB 1.658 64.843 63.200 -0.024 0.000 0.912 385 S HN 0.412 nan 8.310 nan 0.000 0.541 386 Q N 0.490 120.293 119.800 0.005 0.000 2.260 386 Q HA 0.400 4.742 4.340 0.003 0.000 0.238 386 Q C -0.170 175.828 176.000 -0.004 0.000 0.948 386 Q CA -0.746 55.071 55.803 0.024 0.000 0.895 386 Q CB 1.053 29.821 28.738 0.050 0.000 1.218 386 Q HN 0.602 nan 8.270 nan 0.000 0.470 387 V N 2.188 122.090 119.914 -0.020 0.000 2.617 387 V HA -0.077 4.044 4.120 0.003 0.000 0.304 387 V C 0.167 176.245 176.094 -0.027 0.000 1.040 387 V CA 0.685 62.911 62.300 -0.122 0.000 1.149 387 V CB 0.338 31.927 31.823 -0.390 0.000 0.914 387 V HN 0.661 nan 8.190 nan 0.000 0.487 388 D N 4.389 124.772 120.400 -0.028 0.000 2.330 388 D HA 0.244 4.885 4.640 0.003 0.000 0.249 388 D C 0.364 176.680 176.300 0.027 0.000 1.306 388 D CA -0.405 53.640 54.000 0.076 0.000 0.956 388 D CB 0.890 41.750 40.800 0.099 0.000 1.261 388 D HN 0.379 nan 8.370 nan 0.000 0.544 389 L N 1.919 123.090 121.223 -0.087 0.000 2.650 389 L HA 0.135 4.477 4.340 0.003 0.000 0.235 389 L C 0.988 177.635 176.870 -0.373 0.000 1.149 389 L CA 0.090 54.772 54.840 -0.265 0.000 0.887 389 L CB -0.081 41.757 42.059 -0.368 0.000 1.021 389 L HN 0.402 nan 8.230 nan 0.000 0.441 390 W N 0.626 121.938 121.300 0.021 0.000 3.047 390 W HA 0.040 4.701 4.660 0.002 0.000 0.250 390 W C 1.050 177.698 176.519 0.214 0.000 1.314 390 W CA -0.196 57.228 57.345 0.133 0.000 1.540 390 W CB 0.040 29.505 29.460 0.008 0.000 1.127 390 W HN -0.048 nan 8.180 nan 0.000 0.679 391 K N 0.732 121.283 120.400 0.251 0.000 2.106 391 K HA 0.542 4.864 4.320 0.003 0.000 0.246 391 K C 0.043 176.755 176.600 0.188 0.000 0.987 391 K CA -0.874 55.528 56.287 0.193 0.000 0.904 391 K CB 1.537 34.100 32.500 0.104 0.000 1.071 391 K HN -0.154 nan 8.250 nan 0.000 0.453 392 I N -1.618 119.065 120.570 0.189 0.000 2.863 392 I HA 0.549 4.720 4.170 0.003 0.000 0.311 392 I C -2.456 173.703 176.117 0.070 0.000 1.026 392 I CA -2.803 58.612 61.300 0.191 0.000 1.077 392 I CB 1.606 39.801 38.000 0.325 0.000 1.262 392 I HN 0.391 nan 8.210 nan 0.000 0.461 393 P HA 0.118 nan 4.420 nan 0.000 0.276 393 P C -1.134 176.047 177.300 -0.198 0.000 1.261 393 P CA -0.407 62.575 63.100 -0.197 0.000 0.800 393 P CB 0.505 32.042 31.700 -0.272 0.000 1.066 394 N N 0.124 118.761 118.700 -0.104 0.000 2.415 394 N HA 0.063 4.805 4.740 0.003 0.000 0.246 394 N C 0.076 175.660 175.510 0.124 0.000 1.078 394 N CA -0.000 53.069 53.050 0.033 0.000 0.942 394 N CB -0.471 38.036 38.487 0.033 0.000 1.140 394 N HN 0.243 nan 8.380 nan 0.000 0.501 395 Y N 1.252 121.654 120.300 0.170 0.000 2.544 395 Y HA 0.252 4.803 4.550 0.002 0.000 0.286 395 Y C 1.758 177.691 175.900 0.055 0.000 1.141 395 Y CA 0.330 58.503 58.100 0.121 0.000 1.299 395 Y CB 0.169 38.673 38.460 0.074 0.000 1.030 395 Y HN 0.496 nan 8.280 nan 0.000 0.543 396 G N -0.788 108.130 108.800 0.196 0.000 2.531 396 G HA2 0.289 4.250 3.960 0.003 0.000 0.313 396 G HA3 0.289 4.250 3.960 0.003 0.000 0.313 396 G C 0.754 175.715 174.900 0.102 0.000 1.238 396 G CA -0.032 45.145 45.100 0.129 0.000 0.994 396 G HN 0.169 nan 8.290 nan 0.000 0.493 397 S N -1.593 114.156 115.700 0.082 0.000 2.447 397 S HA 0.108 4.580 4.470 0.003 0.000 0.233 397 S C 1.129 175.757 174.600 0.045 0.000 1.006 397 S CA 0.914 59.150 58.200 0.059 0.000 0.957 397 S CB -0.138 63.091 63.200 0.048 0.000 0.773 397 S HN 0.975 nan 8.310 nan 0.000 0.507 398 S N -0.009 115.716 115.700 0.043 0.000 2.579 398 S HA 0.503 4.975 4.470 0.003 0.000 0.272 398 S C 0.550 175.168 174.600 0.030 0.000 1.141 398 S CA -0.663 57.554 58.200 0.028 0.000 0.843 398 S CB 1.092 64.304 63.200 0.020 0.000 1.122 398 S HN 0.433 nan 8.310 nan 0.000 0.468 399 I N 1.197 121.781 120.570 0.023 0.000 2.916 399 I HA 0.094 4.265 4.170 0.003 0.000 0.267 399 I C 1.582 177.711 176.117 0.019 0.000 1.263 399 I CA 1.683 62.999 61.300 0.026 0.000 1.471 399 I CB -0.664 37.347 38.000 0.020 0.000 1.089 399 I HN 0.704 nan 8.210 nan 0.000 0.468 400 T N -2.473 112.089 114.554 0.013 0.000 3.086 400 T HA 0.153 4.505 4.350 0.003 0.000 0.250 400 T C 0.721 175.419 174.700 -0.003 0.000 1.074 400 T CA -0.299 61.805 62.100 0.007 0.000 0.988 400 T CB -0.283 68.590 68.868 0.008 0.000 0.988 400 T HN 0.521 nan 8.240 nan 0.000 0.530 401 E N 1.520 121.717 120.200 -0.005 0.000 2.344 401 E HA 0.466 4.818 4.350 0.003 0.000 0.270 401 E C -0.360 176.185 176.600 -0.092 0.000 1.021 401 E CA -0.528 55.857 56.400 -0.026 0.000 0.887 401 E CB 0.764 30.465 29.700 0.003 0.000 0.997 401 E HN 0.482 nan 8.360 nan 0.000 0.429 402 A N 3.478 126.220 122.820 -0.131 0.000 2.404 402 A HA 0.173 4.495 4.320 0.003 0.000 0.273 402 A C 0.666 177.919 177.584 -0.552 0.000 1.144 402 A CA -0.025 51.873 52.037 -0.232 0.000 0.806 402 A CB 0.144 19.053 19.000 -0.152 0.000 1.080 402 A HN 0.726 nan 8.150 nan 0.000 0.509 403 T N -0.903 113.281 114.554 -0.617 0.000 3.091 403 T HA 0.236 4.588 4.350 0.003 0.000 0.277 403 T C 0.254 174.574 174.700 -0.633 0.000 0.996 403 T CA 0.313 61.819 62.100 -0.990 0.000 0.897 403 T CB -0.326 68.197 68.868 -0.576 0.000 1.109 403 T HN 0.904 nan 8.240 nan 0.000 0.534 404 H N 0.602 119.588 119.070 -0.139 0.000 2.826 404 H HA -0.104 4.453 4.556 0.003 0.000 0.306 404 H C -0.076 175.225 175.328 -0.046 0.000 1.235 404 H CA 0.202 56.225 56.048 -0.041 0.000 1.150 404 H CB -2.583 27.190 29.762 0.019 0.000 1.409 404 H HN 0.484 nan 8.280 nan 0.000 0.420 405 L N 0.133 121.356 121.223 -0.000 0.000 2.483 405 L HA 0.273 4.615 4.340 0.003 0.000 0.276 405 L C 1.429 178.329 176.870 0.050 0.000 1.213 405 L CA 0.360 55.200 54.840 -0.001 0.000 0.843 405 L CB 0.463 42.533 42.059 0.020 0.000 1.107 405 L HN 0.453 nan 8.230 nan 0.000 0.487 406 A N 5.194 128.046 122.820 0.053 0.000 2.531 406 A HA 0.330 4.652 4.320 0.003 0.000 0.236 406 A C -2.095 175.529 177.584 0.067 0.000 1.062 406 A CA -0.943 51.137 52.037 0.072 0.000 0.760 406 A CB -0.583 18.468 19.000 0.086 0.000 0.995 406 A HN 0.469 nan 8.150 nan 0.000 0.501 407 P HA 0.139 nan 4.420 nan 0.000 0.272 407 P C -0.029 177.279 177.300 0.013 0.000 1.230 407 P CA -0.243 62.896 63.100 0.066 0.000 0.788 407 P CB 0.420 32.179 31.700 0.099 0.000 0.949 408 S N -0.261 115.415 115.700 -0.040 0.000 2.576 408 S HA 0.181 4.652 4.470 0.003 0.000 0.272 408 S C 0.151 174.537 174.600 -0.357 0.000 1.352 408 S CA -0.369 57.667 58.200 -0.272 0.000 1.021 408 S CB 0.106 63.014 63.200 -0.486 0.000 0.887 408 S HN 0.197 nan 8.310 nan 0.000 0.542 409 V N 3.131 122.738 119.914 -0.513 0.000 2.417 409 V HA 0.419 4.540 4.120 0.003 0.000 0.291 409 V C -1.188 174.500 176.094 -0.677 0.000 1.024 409 V CA -0.534 61.467 62.300 -0.499 0.000 0.861 409 V CB 0.639 32.181 31.823 -0.468 0.000 0.985 409 V HN 0.759 nan 8.190 nan 0.000 0.436 410 Y N 4.719 124.818 120.300 -0.335 0.000 2.468 410 Y HA 0.552 5.104 4.550 0.002 0.000 0.342 410 Y C -2.143 173.571 175.900 -0.310 0.000 1.021 410 Y CA -2.957 54.998 58.100 -0.242 0.000 1.079 410 Y CB 1.542 39.919 38.460 -0.139 0.000 1.226 410 Y HN 0.457 nan 8.280 nan 0.000 0.460 411 P HA 0.041 nan 4.420 nan 0.000 0.267 411 P C -1.996 175.290 177.300 -0.023 0.000 1.205 411 P CA -1.009 62.054 63.100 -0.062 0.000 0.765 411 P CB 0.472 32.165 31.700 -0.012 0.000 0.828 412 P HA 0.122 nan 4.420 nan 0.000 0.251 412 P C 0.535 177.859 177.300 0.040 0.000 1.223 412 P CA 0.652 63.760 63.100 0.013 0.000 0.796 412 P CB 0.172 31.814 31.700 -0.098 0.000 1.068 413 G N 0.159 108.958 108.800 -0.002 0.000 2.483 413 G HA2 -0.049 3.913 3.960 0.003 0.000 0.521 413 G HA3 -0.049 3.913 3.960 0.003 0.000 0.521 413 G C -0.536 174.353 174.900 -0.019 0.000 1.278 413 G CA -0.526 44.462 45.100 -0.186 0.000 0.965 413 G HN -0.120 nan 8.290 nan 0.000 0.504 414 F N -0.585 119.415 119.950 0.083 0.000 3.093 414 F HA -0.067 4.461 4.527 0.003 0.000 0.287 414 F C 2.265 178.104 175.800 0.064 0.000 0.882 414 F CA 2.433 60.481 58.000 0.081 0.000 1.063 414 F CB -1.576 37.506 39.000 0.137 0.000 1.097 414 F HN 2.571 nan 8.300 nan 0.000 0.604 415 G N -0.761 108.116 108.800 0.128 0.000 2.168 415 G HA2 -0.329 3.632 3.960 0.003 0.000 0.263 415 G HA3 -0.329 3.632 3.960 0.003 0.000 0.263 415 G C 0.173 175.132 174.900 0.098 0.000 0.977 415 G CA 0.334 45.488 45.100 0.090 0.000 0.659 415 G HN 0.565 nan 8.290 nan 0.000 0.533 416 E N -0.094 120.192 120.200 0.144 0.000 2.331 416 E HA 0.485 4.836 4.350 0.003 0.000 0.272 416 E C 0.591 177.250 176.600 0.099 0.000 1.036 416 E CA -0.093 56.395 56.400 0.147 0.000 0.864 416 E CB 1.952 31.803 29.700 0.252 0.000 1.035 416 E HN 0.713 nan 8.360 nan 0.000 0.408 417 V N 0.803 120.765 119.914 0.080 0.000 2.667 417 V HA 0.450 4.572 4.120 0.003 0.000 0.308 417 V C -0.145 175.992 176.094 0.073 0.000 1.048 417 V CA -1.125 61.215 62.300 0.066 0.000 0.928 417 V CB 1.068 32.925 31.823 0.056 0.000 1.004 417 V HN 0.535 nan 8.190 nan 0.000 0.444 418 L N 3.491 124.737 121.223 0.039 0.000 2.453 418 L HA 0.337 4.679 4.340 0.003 0.000 0.272 418 L C -0.081 176.695 176.870 -0.157 0.000 1.182 418 L CA -0.001 54.784 54.840 -0.093 0.000 0.858 418 L CB 1.075 43.008 42.059 -0.210 0.000 1.120 418 L HN 0.549 nan 8.230 nan 0.000 0.474 419 V N 3.800 123.560 119.914 -0.257 0.000 2.427 419 V HA 0.401 4.522 4.120 0.003 0.000 0.286 419 V C -0.283 175.450 176.094 -0.602 0.000 1.034 419 V CA -0.349 61.809 62.300 -0.237 0.000 0.893 419 V CB 1.357 33.155 31.823 -0.042 0.000 0.982 419 V HN 0.352 nan 8.190 nan 0.000 0.452 420 F N 3.682 123.584 119.950 -0.079 0.000 2.508 420 F HA 0.652 5.180 4.527 0.003 0.000 0.325 420 F C -0.298 175.328 175.800 -0.290 0.000 1.090 420 F CA -0.726 57.261 58.000 -0.021 0.000 0.945 420 F CB 1.591 40.748 39.000 0.262 0.000 1.156 420 F HN 0.282 nan 8.300 nan 0.000 0.463 421 F N 3.911 124.009 119.950 0.246 0.000 2.410 421 F HA 0.512 5.041 4.527 0.003 0.000 0.349 421 F C -0.031 175.830 175.800 0.102 0.000 1.117 421 F CA -0.732 57.343 58.000 0.126 0.000 1.104 421 F CB 0.937 39.956 39.000 0.032 0.000 1.122 421 F HN 0.104 nan 8.300 nan 0.000 0.483 422 M N 2.206 121.927 119.600 0.203 0.000 2.508 422 M HA 0.536 5.017 4.480 0.003 0.000 0.327 422 M C -0.521 175.829 176.300 0.083 0.000 1.160 422 M CA -0.546 54.820 55.300 0.110 0.000 0.980 422 M CB 1.921 34.586 32.600 0.108 0.000 1.693 422 M HN 0.446 nan 8.290 nan 0.000 0.452 423 S N 1.141 116.861 115.700 0.033 0.000 2.595 423 S HA 0.595 5.067 4.470 0.003 0.000 0.281 423 S C -0.767 173.846 174.600 0.022 0.000 1.117 423 S CA -1.035 57.181 58.200 0.027 0.000 0.873 423 S CB 2.410 65.613 63.200 0.006 0.000 1.108 423 S HN 0.361 nan 8.310 nan 0.000 0.477 424 K N 1.729 122.148 120.400 0.031 0.000 2.227 424 K HA 0.424 4.746 4.320 0.003 0.000 0.280 424 K C -0.633 175.996 176.600 0.049 0.000 1.041 424 K CA -0.429 55.882 56.287 0.041 0.000 0.905 424 K CB 1.159 33.677 32.500 0.030 0.000 1.068 424 K HN 0.562 nan 8.250 nan 0.000 0.470 425 M N 4.935 124.589 119.600 0.090 0.000 2.205 425 M HA 0.356 4.838 4.480 0.003 0.000 0.344 425 M C -2.545 173.868 176.300 0.187 0.000 1.085 425 M CA -2.153 53.218 55.300 0.118 0.000 1.001 425 M CB 1.223 33.888 32.600 0.109 0.000 1.626 425 M HN 0.160 nan 8.290 nan 0.000 0.442 426 P HA 0.523 nan 4.420 nan 0.000 0.266 426 P C -0.346 177.157 177.300 0.339 0.000 1.193 426 P CA 0.302 63.503 63.100 0.168 0.000 0.770 426 P CB 0.480 32.264 31.700 0.139 0.000 0.836 427 G N 2.414 111.354 108.800 0.234 0.000 2.369 427 G HA2 0.114 4.076 3.960 0.003 0.000 0.307 427 G HA3 0.114 4.076 3.960 0.003 0.000 0.307 427 G C -2.993 171.960 174.900 0.088 0.000 1.327 427 G CA -0.817 44.526 45.100 0.405 0.000 0.963 427 G HN 0.360 nan 8.290 nan 0.000 0.590 428 P HA 0.436 nan 4.420 nan 0.000 0.228 428 P C 0.518 177.702 177.300 -0.193 0.000 1.748 428 P CA 1.000 64.087 63.100 -0.023 0.000 0.909 428 P CB 0.259 32.009 31.700 0.084 0.000 1.882 429 G N -0.545 107.850 108.800 -0.676 0.000 2.495 429 G HA2 0.463 4.425 3.960 0.003 0.000 0.294 429 G HA3 0.463 4.425 3.960 0.003 0.000 0.294 429 G C -1.638 172.721 174.900 -0.901 0.000 1.397 429 G CA -0.403 44.206 45.100 -0.819 0.000 0.790 429 G HN 0.053 nan 8.290 nan 0.000 0.486 430 A N 0.287 122.818 122.820 -0.481 0.000 2.910 430 A HA 0.640 4.962 4.320 0.003 0.000 0.316 430 A C -0.983 176.556 177.584 -0.076 0.000 1.493 430 A CA -0.375 51.524 52.037 -0.229 0.000 1.150 430 A CB -0.666 18.284 19.000 -0.084 0.000 1.159 430 A HN 0.489 nan 8.150 nan 0.000 0.526 431 Y N 1.195 121.511 120.300 0.028 0.000 2.313 431 Y HA 0.333 4.885 4.550 0.003 0.000 0.332 431 Y C 0.280 176.179 175.900 -0.000 0.000 1.071 431 Y CA -1.532 56.580 58.100 0.019 0.000 1.169 431 Y CB 0.872 39.345 38.460 0.022 0.000 1.192 431 Y HN 0.516 nan 8.280 nan 0.000 0.487 432 N N 3.596 122.391 118.700 0.157 0.000 2.479 432 N HA 0.233 4.975 4.740 0.003 0.000 0.261 432 N C -1.595 173.862 175.510 -0.087 0.000 0.979 432 N CA -0.589 52.494 53.050 0.054 0.000 0.930 432 N CB 2.286 40.831 38.487 0.098 0.000 1.172 432 N HN 0.495 nan 8.380 nan 0.000 0.499 433 L N 5.202 126.352 121.223 -0.123 0.000 2.262 433 L HA 0.555 4.896 4.340 0.003 0.000 0.288 433 L C -2.431 174.251 176.870 -0.313 0.000 1.035 433 L CA -1.618 53.061 54.840 -0.268 0.000 0.820 433 L CB 1.050 42.990 42.059 -0.198 0.000 1.204 433 L HN 0.333 nan 8.230 nan 0.000 0.424 434 P HA 0.388 nan 4.420 nan 0.000 0.284 434 P C -1.301 175.819 177.300 -0.299 0.000 1.258 434 P CA -0.547 62.306 63.100 -0.412 0.000 0.824 434 P CB 1.521 32.624 31.700 -0.994 0.000 1.038 435 C N 0.786 120.166 119.300 0.134 0.000 3.171 435 C HA 0.512 4.973 4.460 0.003 0.000 0.308 435 C C 1.540 176.881 174.990 0.586 0.000 1.334 435 C CA -0.767 58.399 59.018 0.246 0.000 1.473 435 C CB 0.193 27.978 27.740 0.075 0.000 1.866 435 C HN 0.494 nan 8.230 nan 0.000 0.465 436 L N 0.295 121.851 121.223 0.554 0.000 2.307 436 L HA 0.341 4.683 4.340 0.003 0.000 0.211 436 L C 0.129 177.248 176.870 0.414 0.000 1.099 436 L CA 0.962 56.065 54.840 0.437 0.000 0.816 436 L CB -0.155 42.117 42.059 0.357 0.000 0.952 436 L HN 0.587 nan 8.230 nan 0.000 0.455 437 L N -1.121 120.228 121.223 0.210 0.000 2.472 437 L HA 0.424 4.766 4.340 0.003 0.000 0.260 437 L C -2.587 174.080 176.870 -0.338 0.000 0.963 437 L CA -1.996 52.747 54.840 -0.162 0.000 0.829 437 L CB 2.299 44.355 42.059 -0.004 0.000 1.348 437 L HN -0.328 nan 8.230 nan 0.000 0.408 438 P HA 0.012 nan 4.420 nan 0.000 0.268 438 P C -0.048 177.156 177.300 -0.160 0.000 1.208 438 P CA -0.176 62.649 63.100 -0.458 0.000 0.777 438 P CB 0.746 32.071 31.700 -0.626 0.000 0.875 439 Q N 1.957 121.718 119.800 -0.066 0.000 2.135 439 Q HA -0.239 4.103 4.340 0.003 0.000 0.204 439 Q C 1.324 177.354 176.000 0.049 0.000 0.981 439 Q CA 2.028 57.832 55.803 0.002 0.000 0.856 439 Q CB -0.600 28.140 28.738 0.002 0.000 0.902 439 Q HN 0.383 nan 8.270 nan 0.000 0.425 440 E N -1.270 118.970 120.200 0.067 0.000 2.268 440 E HA -0.138 4.214 4.350 0.003 0.000 0.195 440 E C 1.331 178.047 176.600 0.192 0.000 0.995 440 E CA 0.795 57.264 56.400 0.114 0.000 0.836 440 E CB -0.223 29.538 29.700 0.101 0.000 0.763 440 E HN 0.438 nan 8.360 nan 0.000 0.491 441 Y N 0.056 120.322 120.300 -0.057 0.000 2.242 441 Y HA -0.053 4.498 4.550 0.003 0.000 0.291 441 Y C 1.897 177.814 175.900 0.028 0.000 1.137 441 Y CA 0.406 58.480 58.100 -0.043 0.000 1.181 441 Y CB -0.322 38.075 38.460 -0.105 0.000 0.989 441 Y HN 0.058 nan 8.280 nan 0.000 0.527 442 I N -1.062 119.615 120.570 0.178 0.000 2.202 442 I HA -0.313 3.859 4.170 0.003 0.000 0.242 442 I C 2.260 178.426 176.117 0.082 0.000 1.091 442 I CA 1.550 62.920 61.300 0.116 0.000 1.368 442 I CB -0.482 37.568 38.000 0.083 0.000 1.058 442 I HN 0.027 nan 8.210 nan 0.000 0.410 443 S N -0.570 115.172 115.700 0.070 0.000 2.382 443 S HA -0.250 4.222 4.470 0.003 0.000 0.228 443 S C 2.005 176.623 174.600 0.030 0.000 1.027 443 S CA 1.167 59.389 58.200 0.036 0.000 0.991 443 S CB -0.602 62.616 63.200 0.030 0.000 0.823 443 S HN 0.495 nan 8.310 nan 0.000 0.469 444 H N 1.579 120.625 119.070 -0.040 0.000 2.321 444 H HA 0.033 4.590 4.556 0.003 0.000 0.300 444 H C 1.982 177.251 175.328 -0.098 0.000 1.087 444 H CA 1.455 57.446 56.048 -0.095 0.000 1.319 444 H CB -0.298 29.364 29.762 -0.167 0.000 1.379 444 H HN 0.322 nan 8.280 nan 0.000 0.501 445 L N 0.177 121.436 121.223 0.060 0.000 2.093 445 L HA -0.094 4.247 4.340 0.003 0.000 0.208 445 L C 3.101 179.964 176.870 -0.012 0.000 1.085 445 L CA 0.901 55.761 54.840 0.033 0.000 0.755 445 L CB -0.489 41.642 42.059 0.121 0.000 0.904 445 L HN 0.253 nan 8.230 nan 0.000 0.435 446 A N -0.958 121.860 122.820 -0.003 0.000 1.969 446 A HA -0.207 4.114 4.320 0.003 0.000 0.218 446 A C 2.544 180.098 177.584 -0.049 0.000 1.169 446 A CA 1.966 53.996 52.037 -0.012 0.000 0.635 446 A CB -0.516 18.482 19.000 -0.003 0.000 0.810 446 A HN 0.375 nan 8.150 nan 0.000 0.445 447 S N -0.666 114.977 115.700 -0.096 0.000 2.357 447 S HA -0.170 4.301 4.470 0.003 0.000 0.221 447 S C 2.042 176.552 174.600 -0.151 0.000 1.031 447 S CA 1.435 59.559 58.200 -0.125 0.000 0.982 447 S CB -0.340 62.762 63.200 -0.164 0.000 0.853 447 S HN 0.682 nan 8.310 nan 0.000 0.458 448 E N 0.409 120.473 120.200 -0.227 0.000 2.110 448 E HA -0.164 4.187 4.350 0.003 0.000 0.193 448 E C 0.152 176.695 176.600 -0.096 0.000 0.988 448 E CA 0.982 57.251 56.400 -0.218 0.000 0.804 448 E CB -0.213 29.287 29.700 -0.334 0.000 0.745 448 E HN 0.625 nan 8.360 nan 0.000 0.458 449 Q N -0.481 119.288 119.800 -0.052 0.000 2.435 449 Q HA -0.220 4.121 4.340 0.003 0.000 0.312 449 Q C -0.447 175.563 176.000 0.017 0.000 1.333 449 Q CA -0.044 55.755 55.803 -0.007 0.000 0.883 449 Q CB -1.974 26.754 28.738 -0.018 0.000 1.170 449 Q HN 0.434 nan 8.270 nan 0.000 0.443 450 A N 1.306 124.165 122.820 0.064 0.000 2.591 450 A HA 0.118 4.440 4.320 0.003 0.000 0.244 450 A C -0.723 176.895 177.584 0.057 0.000 1.031 450 A CA -0.211 51.896 52.037 0.117 0.000 0.767 450 A CB 0.165 19.374 19.000 0.347 0.000 0.942 450 A HN 0.314 nan 8.150 nan 0.000 0.514 451 P HA 0.093 nan 4.420 nan 0.000 0.255 451 P C 0.210 177.478 177.300 -0.054 0.000 1.248 451 P CA 0.788 63.881 63.100 -0.013 0.000 0.807 451 P CB 0.465 32.161 31.700 -0.007 0.000 1.150 452 T N 0.732 115.246 114.554 -0.067 0.000 3.741 452 T HA 0.253 4.604 4.350 0.003 0.000 0.242 452 T C 0.208 174.603 174.700 -0.509 0.000 1.042 452 T CA -0.381 61.606 62.100 -0.187 0.000 1.278 452 T CB -0.040 68.784 68.868 -0.073 0.000 0.994 452 T HN -0.131 nan 8.240 nan 0.000 0.594 453 I N 2.498 122.722 120.570 -0.577 0.000 2.598 453 I HA 0.291 4.463 4.170 0.003 0.000 0.284 453 I C 1.321 176.657 176.117 -1.300 0.000 1.140 453 I CA 0.209 60.836 61.300 -1.122 0.000 1.420 453 I CB 0.178 37.850 38.000 -0.546 0.000 1.387 453 I HN 0.365 nan 8.210 nan 0.000 0.553 454 G N 5.131 112.640 108.800 -2.151 0.000 2.574 454 G HA2 0.222 4.183 3.960 0.003 0.000 0.248 454 G HA3 0.222 4.183 3.960 0.003 0.000 0.248 454 G C 0.671 175.292 174.900 -0.466 0.000 1.422 454 G CA -0.227 44.270 45.100 -1.005 0.000 1.051 454 G HN 0.681 nan 8.290 nan 0.000 0.560 455 E N -0.561 119.514 120.200 -0.209 0.000 2.107 455 E HA 0.266 4.618 4.350 0.003 0.000 0.191 455 E C 0.804 177.324 176.600 -0.133 0.000 0.982 455 E CA 0.937 57.248 56.400 -0.149 0.000 0.809 455 E CB 0.170 29.779 29.700 -0.152 0.000 0.756 455 E HN 0.445 nan 8.360 nan 0.000 0.459 456 A N 0.251 123.029 122.820 -0.071 0.000 2.589 456 A HA 0.651 4.973 4.320 0.003 0.000 0.296 456 A C -1.509 176.101 177.584 0.044 0.000 1.062 456 A CA -0.448 51.464 52.037 -0.209 0.000 0.686 456 A CB 1.512 20.194 19.000 -0.530 0.000 1.282 456 A HN 0.083 nan 8.150 nan 0.000 0.404 457 A N 1.175 123.960 122.820 -0.059 0.000 2.276 457 A HA 0.595 4.917 4.320 0.003 0.000 0.300 457 A C -0.313 177.144 177.584 -0.212 0.000 1.235 457 A CA -0.374 51.548 52.037 -0.192 0.000 0.867 457 A CB 0.126 18.936 19.000 -0.317 0.000 1.137 457 A HN 1.723 nan 8.150 nan 0.000 0.527 458 L N 4.007 125.029 121.223 -0.336 0.000 2.360 458 L HA 0.516 4.858 4.340 0.003 0.000 0.276 458 L C -0.605 176.094 176.870 -0.285 0.000 1.121 458 L CA 0.464 55.108 54.840 -0.327 0.000 0.845 458 L CB 0.043 41.801 42.059 -0.502 0.000 1.143 458 L HN 0.597 nan 8.230 nan 0.000 0.452 459 L N 5.080 126.280 121.223 -0.037 0.000 2.341 459 L HA 0.547 4.889 4.340 0.003 0.000 0.267 459 L C -0.636 176.409 176.870 0.291 0.000 1.009 459 L CA -0.867 54.026 54.840 0.089 0.000 0.819 459 L CB 1.853 44.061 42.059 0.248 0.000 1.323 459 L HN 0.606 nan 8.230 nan 0.000 0.425 460 H N -0.040 119.164 119.070 0.223 0.000 2.492 460 H HA 0.274 4.832 4.556 0.003 0.000 0.345 460 H C -1.456 174.055 175.328 0.304 0.000 1.136 460 H CA -0.689 55.519 56.048 0.266 0.000 1.202 460 H CB 2.383 32.218 29.762 0.122 0.000 1.524 460 H HN 0.421 nan 8.280 nan 0.000 0.506 461 Y N 3.441 123.887 120.300 0.243 0.000 2.425 461 Y HA 0.282 4.834 4.550 0.003 0.000 0.347 461 Y C -0.996 174.864 175.900 -0.066 0.000 0.976 461 Y CA -0.626 57.368 58.100 -0.177 0.000 1.190 461 Y CB 0.172 38.412 38.460 -0.367 0.000 1.136 461 Y HN 0.298 nan 8.280 nan 0.000 0.517 462 V N 5.977 125.634 119.914 -0.428 0.000 2.513 462 V HA 0.166 4.288 4.120 0.003 0.000 0.299 462 V C -0.603 175.247 176.094 -0.407 0.000 1.035 462 V CA -1.131 61.001 62.300 -0.280 0.000 0.889 462 V CB 1.858 33.611 31.823 -0.116 0.000 0.988 462 V HN 0.700 nan 8.190 nan 0.000 0.440 463 D N 5.395 125.636 120.400 -0.265 0.000 2.325 463 D HA 0.292 4.933 4.640 0.003 0.000 0.251 463 D C -1.623 174.595 176.300 -0.137 0.000 1.196 463 D CA -1.425 52.451 54.000 -0.206 0.000 0.866 463 D CB 1.908 42.629 40.800 -0.132 0.000 1.101 463 D HN 0.200 nan 8.370 nan 0.000 0.476 464 P HA -0.137 nan 4.420 nan 0.000 0.215 464 P C 0.680 177.946 177.300 -0.058 0.000 1.157 464 P CA 0.918 63.968 63.100 -0.085 0.000 0.874 464 P CB 0.251 31.906 31.700 -0.075 0.000 0.790 465 D N -1.283 119.086 120.400 -0.052 0.000 2.097 465 D HA -0.108 4.534 4.640 0.003 0.000 0.197 465 D C 1.979 178.260 176.300 -0.032 0.000 0.984 465 D CA 2.180 56.158 54.000 -0.036 0.000 0.826 465 D CB -0.740 40.041 40.800 -0.031 0.000 0.973 465 D HN 0.283 nan 8.370 nan 0.000 0.460 466 T N -3.129 111.402 114.554 -0.037 0.000 3.035 466 T HA 0.241 4.592 4.350 0.003 0.000 0.259 466 T C 1.752 176.433 174.700 -0.031 0.000 1.078 466 T CA 1.175 63.257 62.100 -0.030 0.000 1.132 466 T CB 0.393 69.243 68.868 -0.030 0.000 0.900 466 T HN 0.220 nan 8.240 nan 0.000 0.480 467 G N 1.752 110.527 108.800 -0.042 0.000 2.162 467 G HA2 -0.308 3.654 3.960 0.003 0.000 0.260 467 G HA3 -0.308 3.654 3.960 0.003 0.000 0.260 467 G C 0.151 175.030 174.900 -0.035 0.000 0.976 467 G CA 0.181 45.260 45.100 -0.036 0.000 0.655 467 G HN 0.861 nan 8.290 nan 0.000 0.533 468 R N 0.507 120.980 120.500 -0.045 0.000 2.489 468 R HA 0.224 4.565 4.340 0.003 0.000 0.287 468 R C 0.334 176.602 176.300 -0.054 0.000 1.053 468 R CA -0.111 55.964 56.100 -0.042 0.000 1.036 468 R CB 0.141 30.419 30.300 -0.036 0.000 0.966 468 R HN 0.204 nan 8.270 nan 0.000 0.432 469 N N 4.901 123.564 118.700 -0.061 0.000 2.399 469 N HA 0.004 4.746 4.740 0.003 0.000 0.259 469 N C 0.408 175.898 175.510 -0.033 0.000 1.160 469 N CA 0.084 53.080 53.050 -0.091 0.000 0.946 469 N CB 0.559 38.878 38.487 -0.281 0.000 1.156 469 N HN 0.648 nan 8.380 nan 0.000 0.489 470 L N 1.870 123.118 121.223 0.041 0.000 2.558 470 L HA 0.383 4.724 4.340 0.003 0.000 0.225 470 L C 1.057 178.063 176.870 0.226 0.000 1.128 470 L CA -0.019 54.897 54.840 0.127 0.000 0.868 470 L CB -0.376 41.783 42.059 0.166 0.000 1.006 470 L HN 0.668 nan 8.230 nan 0.000 0.454 471 G N 0.022 108.980 108.800 0.263 0.000 2.405 471 G HA2 0.138 4.099 3.960 0.003 0.000 0.303 471 G HA3 0.138 4.099 3.960 0.003 0.000 0.303 471 G C -1.371 173.812 174.900 0.472 0.000 1.644 471 G CA -0.831 44.464 45.100 0.325 0.000 0.899 471 G HN -0.009 nan 8.290 nan 0.000 0.667 472 E N 0.561 120.938 120.200 0.294 0.000 2.283 472 E HA 0.607 4.959 4.350 0.003 0.000 0.278 472 E C -0.860 175.928 176.600 0.314 0.000 1.027 472 E CA -0.107 56.529 56.400 0.394 0.000 0.843 472 E CB 1.544 31.404 29.700 0.267 0.000 1.062 472 E HN 0.330 nan 8.360 nan 0.000 0.401 473 F N 0.976 121.079 119.950 0.256 0.000 2.620 473 F HA 0.437 4.966 4.527 0.003 0.000 0.320 473 F C 0.132 175.987 175.800 0.093 0.000 1.069 473 F CA -1.134 56.979 58.000 0.190 0.000 0.953 473 F CB 1.988 41.110 39.000 0.204 0.000 1.322 473 F HN 0.091 nan 8.300 nan 0.000 0.479 474 K N 1.112 121.660 120.400 0.245 0.000 2.270 474 K HA 0.783 5.105 4.320 0.003 0.000 0.255 474 K C -1.192 175.410 176.600 0.005 0.000 0.936 474 K CA -0.813 55.494 56.287 0.033 0.000 0.809 474 K CB 2.089 34.531 32.500 -0.097 0.000 1.131 474 K HN 0.620 nan 8.250 nan 0.000 0.427 475 A N 2.975 125.723 122.820 -0.120 0.000 2.304 475 A HA 0.496 4.818 4.320 0.003 0.000 0.323 475 A C -1.359 176.043 177.584 -0.304 0.000 1.195 475 A CA -0.467 51.502 52.037 -0.113 0.000 0.826 475 A CB 0.209 19.195 19.000 -0.022 0.000 1.184 475 A HN 0.656 nan 8.150 nan 0.000 0.496 476 Y N 2.633 122.681 120.300 -0.421 0.000 2.376 476 Y HA 0.357 4.909 4.550 0.003 0.000 0.325 476 Y C -1.396 174.316 175.900 -0.314 0.000 1.199 476 Y CA -1.640 56.179 58.100 -0.468 0.000 1.206 476 Y CB 1.218 39.088 38.460 -0.982 0.000 1.229 476 Y HN 0.553 nan 8.280 nan 0.000 0.480 477 P HA -0.200 nan 4.420 nan 0.000 0.217 477 P C 0.537 177.861 177.300 0.039 0.000 1.151 477 P CA 1.765 64.858 63.100 -0.012 0.000 0.849 477 P CB 0.295 31.985 31.700 -0.018 0.000 0.787 478 D N -1.932 118.514 120.400 0.077 0.000 2.371 478 D HA 0.088 4.730 4.640 0.003 0.000 0.221 478 D C 1.282 177.710 176.300 0.214 0.000 0.986 478 D CA 1.273 55.382 54.000 0.181 0.000 0.899 478 D CB -0.499 40.497 40.800 0.327 0.000 0.902 478 D HN 0.192 nan 8.370 nan 0.000 0.530 479 G N 0.521 109.395 108.800 0.123 0.000 2.309 479 G HA2 -0.105 3.857 3.960 0.003 0.000 0.183 479 G HA3 -0.105 3.857 3.960 0.003 0.000 0.183 479 G C -0.178 174.885 174.900 0.273 0.000 1.063 479 G CA -0.190 45.017 45.100 0.179 0.000 0.768 479 G HN 0.306 nan 8.290 nan 0.000 0.490 480 F N -1.890 118.167 119.950 0.177 0.000 2.645 480 F HA 0.902 5.431 4.527 0.003 0.000 0.310 480 F C -1.021 174.893 175.800 0.190 0.000 1.102 480 F CA -2.204 55.880 58.000 0.139 0.000 0.952 480 F CB 1.080 40.111 39.000 0.052 0.000 1.326 480 F HN 0.033 nan 8.300 nan 0.000 0.456 481 L N 1.582 123.007 121.223 0.337 0.000 2.330 481 L HA 0.854 5.195 4.340 0.003 0.000 0.271 481 L C 0.082 177.173 176.870 0.368 0.000 1.013 481 L CA -0.221 54.774 54.840 0.259 0.000 0.816 481 L CB 2.364 44.484 42.059 0.103 0.000 1.287 481 L HN 1.023 nan 8.230 nan 0.000 0.435 482 T N -1.621 113.170 114.554 0.396 0.000 2.901 482 T HA 0.849 5.201 4.350 0.003 0.000 0.293 482 T C -0.420 174.382 174.700 0.171 0.000 1.084 482 T CA -0.718 61.570 62.100 0.315 0.000 1.008 482 T CB 1.618 70.725 68.868 0.399 0.000 1.170 482 T HN 0.918 nan 8.240 nan 0.000 0.509 483 C N -0.324 118.958 119.300 -0.029 0.000 3.340 483 C HA 0.893 5.355 4.460 0.003 0.000 0.333 483 C C -0.942 173.985 174.990 -0.105 0.000 1.464 483 C CA -0.864 57.978 59.018 -0.293 0.000 1.337 483 C CB 0.758 27.934 27.740 -0.939 0.000 1.740 483 C HN 0.879 nan 8.230 nan 0.000 0.450 484 V N 2.607 122.453 119.914 -0.112 0.000 2.357 484 V HA 0.459 4.581 4.120 0.003 0.000 0.284 484 V C -2.224 173.839 176.094 -0.052 0.000 1.018 484 V CA -1.067 61.215 62.300 -0.030 0.000 0.841 484 V CB 1.272 33.101 31.823 0.010 0.000 0.991 484 V HN 0.821 nan 8.190 nan 0.000 0.437 485 P HA 0.101 nan 4.420 nan 0.000 0.269 485 P C -0.282 177.014 177.300 -0.007 0.000 1.209 485 P CA -0.243 62.847 63.100 -0.017 0.000 0.776 485 P CB 0.429 32.130 31.700 0.001 0.000 0.876 486 N N 2.080 120.780 118.700 -0.001 0.000 3.124 486 N HA 0.322 5.063 4.740 0.003 0.000 0.284 486 N C 0.390 175.905 175.510 0.009 0.000 1.209 486 N CA 0.695 53.748 53.050 0.005 0.000 1.149 486 N CB -1.196 37.297 38.487 0.010 0.000 1.434 486 N HN 0.667 nan 8.380 nan 0.000 0.529 487 G N 0.778 109.583 108.800 0.007 0.000 2.855 487 G HA2 -0.186 3.776 3.960 0.003 0.000 0.352 487 G HA3 -0.186 3.776 3.960 0.003 0.000 0.352 487 G C 0.842 175.747 174.900 0.008 0.000 1.415 487 G CA -0.243 44.862 45.100 0.007 0.000 0.871 487 G HN 0.707 nan 8.290 nan 0.000 0.543 488 A N -0.452 122.372 122.820 0.006 0.000 2.019 488 A HA 0.149 4.471 4.320 0.003 0.000 0.219 488 A C 2.759 180.349 177.584 0.011 0.000 1.164 488 A CA 3.183 55.224 52.037 0.006 0.000 0.644 488 A CB -0.672 18.329 19.000 0.003 0.000 0.805 488 A HN 2.376 nan 8.150 nan 0.000 0.449 489 S N -1.943 113.764 115.700 0.012 0.000 2.446 489 S HA 0.130 4.601 4.470 0.003 0.000 0.225 489 S C 0.798 175.411 174.600 0.022 0.000 1.016 489 S CA 0.835 59.045 58.200 0.016 0.000 0.943 489 S CB -0.182 63.026 63.200 0.014 0.000 0.786 489 S HN 0.428 nan 8.310 nan 0.000 0.508 490 S N -0.033 115.680 115.700 0.022 0.000 2.789 490 S HA 0.710 5.182 4.470 0.003 0.000 0.286 490 S C -0.223 174.393 174.600 0.027 0.000 1.153 490 S CA -0.197 58.020 58.200 0.028 0.000 1.084 490 S CB 0.744 63.961 63.200 0.027 0.000 1.036 490 S HN 0.743 nan 8.310 nan 0.000 0.484 491 G N 3.943 112.765 108.800 0.037 0.000 3.058 491 G HA2 0.554 4.516 3.960 0.003 0.000 0.282 491 G HA3 0.554 4.516 3.960 0.003 0.000 0.282 491 G C -2.447 172.491 174.900 0.065 0.000 1.248 491 G CA -0.935 44.187 45.100 0.037 0.000 0.822 491 G HN 0.390 nan 8.290 nan 0.000 0.579 492 P HA -0.098 nan 4.420 nan 0.000 0.218 492 P C 1.593 178.942 177.300 0.083 0.000 1.148 492 P CA 1.284 64.453 63.100 0.114 0.000 0.822 492 P CB 0.197 31.973 31.700 0.127 0.000 0.784 493 Q N -0.498 119.350 119.800 0.079 0.000 2.226 493 Q HA -0.219 4.122 4.340 0.003 0.000 0.204 493 Q C 1.573 177.615 176.000 0.070 0.000 0.975 493 Q CA 1.295 57.144 55.803 0.075 0.000 0.866 493 Q CB -0.180 28.603 28.738 0.075 0.000 0.915 493 Q HN 0.185 nan 8.270 nan 0.000 0.440 494 Q N -0.184 119.659 119.800 0.071 0.000 2.424 494 Q HA 0.178 4.520 4.340 0.003 0.000 0.204 494 Q C -0.100 175.951 176.000 0.086 0.000 0.933 494 Q CA 0.193 56.037 55.803 0.069 0.000 0.929 494 Q CB 0.347 29.121 28.738 0.060 0.000 1.037 494 Q HN 0.305 nan 8.270 nan 0.000 0.511 495 L N 2.540 123.826 121.223 0.104 0.000 2.417 495 L HA 0.233 4.575 4.340 0.003 0.000 0.268 495 L C -1.800 175.160 176.870 0.150 0.000 1.158 495 L CA -1.861 53.068 54.840 0.148 0.000 0.819 495 L CB 0.120 42.276 42.059 0.161 0.000 1.112 495 L HN 0.070 nan 8.230 nan 0.000 0.458 496 P HA 0.047 nan 4.420 nan 0.000 0.274 496 P C 0.096 177.526 177.300 0.217 0.000 1.237 496 P CA -0.301 62.888 63.100 0.148 0.000 0.793 496 P CB 1.426 33.187 31.700 0.102 0.000 0.977 497 I N 1.117 121.782 120.570 0.158 0.000 3.956 497 I HA 0.034 4.205 4.170 0.003 0.000 0.333 497 I C 1.032 177.246 176.117 0.163 0.000 1.302 497 I CA 0.151 61.560 61.300 0.181 0.000 1.122 497 I CB -0.837 37.239 38.000 0.127 0.000 1.013 497 I HN 0.244 nan 8.210 nan 0.000 0.405 498 N N -0.391 118.369 118.700 0.099 0.000 2.276 498 N HA 0.185 4.926 4.740 0.003 0.000 0.212 498 N C 0.660 176.133 175.510 -0.062 0.000 1.127 498 N CA 0.113 53.181 53.050 0.030 0.000 0.834 498 N CB -0.407 38.085 38.487 0.008 0.000 1.014 498 N HN 0.182 nan 8.380 nan 0.000 0.491 499 G N -0.400 108.315 108.800 -0.141 0.000 2.557 499 G HA2 0.546 4.507 3.960 0.003 0.000 0.292 499 G HA3 0.546 4.507 3.960 0.003 0.000 0.292 499 G C -1.097 173.561 174.900 -0.404 0.000 1.237 499 G CA -0.458 44.278 45.100 -0.607 0.000 0.978 499 G HN 0.057 nan 8.290 nan 0.000 0.498 500 V N 0.099 119.708 119.914 -0.507 0.000 2.588 500 V HA 0.365 4.486 4.120 0.003 0.000 0.304 500 V C -1.035 174.970 176.094 -0.149 0.000 1.042 500 V CA -0.665 61.528 62.300 -0.177 0.000 0.877 500 V CB 1.532 33.289 31.823 -0.109 0.000 0.996 500 V HN 0.520 nan 8.190 nan 0.000 0.425 501 F N 3.683 123.754 119.950 0.201 0.000 2.456 501 F HA 0.497 5.026 4.527 0.003 0.000 0.358 501 F C 0.327 176.165 175.800 0.063 0.000 1.095 501 F CA -0.122 57.987 58.000 0.181 0.000 1.216 501 F CB 1.300 40.441 39.000 0.234 0.000 1.125 501 F HN 0.151 nan 8.300 nan 0.000 0.549 502 V N 5.315 125.387 119.914 0.263 0.000 2.531 502 V HA 0.216 4.337 4.120 0.003 0.000 0.301 502 V C -0.478 175.680 176.094 0.107 0.000 1.034 502 V CA -1.146 61.227 62.300 0.123 0.000 0.865 502 V CB 1.535 33.389 31.823 0.053 0.000 0.995 502 V HN 0.508 nan 8.190 nan 0.000 0.424 503 F N 4.889 124.804 119.950 -0.058 0.000 2.538 503 F HA 0.309 4.838 4.527 0.003 0.000 0.371 503 F C 0.812 176.493 175.800 -0.198 0.000 1.087 503 F CA 0.507 58.437 58.000 -0.118 0.000 1.250 503 F CB 1.066 40.027 39.000 -0.064 0.000 1.110 503 F HN 0.288 nan 8.300 nan 0.000 0.570 504 V N 3.332 122.609 119.914 -1.061 0.000 2.599 504 V HA 0.188 4.310 4.120 0.003 0.000 0.237 504 V C 0.317 175.641 176.094 -1.285 0.000 1.081 504 V CA 1.128 62.845 62.300 -0.972 0.000 1.107 504 V CB 0.030 31.372 31.823 -0.802 0.000 0.808 504 V HN 0.887 nan 8.190 nan 0.000 0.486 505 S N -2.683 112.114 115.700 -1.505 0.000 2.595 505 S HA 0.439 4.910 4.470 0.003 0.000 0.270 505 S C -1.881 172.275 174.600 -0.740 0.000 1.145 505 S CA -0.982 56.605 58.200 -1.023 0.000 0.825 505 S CB 0.526 63.444 63.200 -0.469 0.000 1.107 505 S HN 0.229 nan 8.310 nan 0.000 0.461 506 W N 1.643 122.903 121.300 -0.067 0.000 2.266 506 W HA 0.548 5.209 4.660 0.003 0.000 0.317 506 W C 0.484 176.898 176.519 -0.176 0.000 1.310 506 W CA -0.286 57.025 57.345 -0.057 0.000 1.207 506 W CB 1.182 30.638 29.460 -0.007 0.000 1.199 506 W HN 0.716 nan 8.180 nan 0.000 0.544 507 V N 0.316 120.240 119.914 0.018 0.000 3.155 507 V HA 0.645 4.767 4.120 0.003 0.000 0.313 507 V C 0.133 176.201 176.094 -0.043 0.000 1.162 507 V CA -1.314 60.921 62.300 -0.109 0.000 1.048 507 V CB 1.111 32.659 31.823 -0.457 0.000 1.092 507 V HN 0.477 nan 8.190 nan 0.000 0.447 508 S N 0.335 116.029 115.700 -0.010 0.000 2.579 508 S HA 0.199 4.671 4.470 0.003 0.000 0.275 508 S C 1.186 175.707 174.600 -0.132 0.000 1.345 508 S CA 0.571 58.726 58.200 -0.075 0.000 1.031 508 S CB 0.555 63.736 63.200 -0.032 0.000 0.892 508 S HN 1.004 nan 8.310 nan 0.000 0.529 509 R N 1.565 121.888 120.500 -0.294 0.000 2.139 509 R HA -0.106 4.235 4.340 0.003 0.000 0.243 509 R C 0.725 176.953 176.300 -0.119 0.000 1.145 509 R CA 1.935 57.890 56.100 -0.242 0.000 0.976 509 R CB -0.355 29.722 30.300 -0.371 0.000 0.866 509 R HN 0.769 nan 8.270 nan 0.000 0.449 510 F N -1.057 118.836 119.950 -0.096 0.000 2.732 510 F HA 0.127 4.655 4.527 0.003 0.000 0.303 510 F C 0.156 175.670 175.800 -0.476 0.000 1.110 510 F CA -1.168 56.493 58.000 -0.566 0.000 1.355 510 F CB -0.915 37.817 39.000 -0.447 0.000 1.081 510 F HN -0.071 nan 8.300 nan 0.000 0.565 511 Y N 2.647 122.856 120.300 -0.151 0.000 2.802 511 Y HA 0.032 4.583 4.550 0.003 0.000 0.333 511 Y C 0.769 176.605 175.900 -0.106 0.000 1.244 511 Y CA -0.320 57.718 58.100 -0.104 0.000 1.558 511 Y CB 0.135 38.551 38.460 -0.073 0.000 1.233 511 Y HN 0.065 nan 8.280 nan 0.000 0.547 512 Q N 6.009 125.519 119.800 -0.483 0.000 2.314 512 Q HA 0.361 4.702 4.340 0.003 0.000 0.257 512 Q C -1.365 174.491 176.000 -0.241 0.000 0.975 512 Q CA -0.144 55.494 55.803 -0.274 0.000 0.933 512 Q CB 0.392 28.996 28.738 -0.224 0.000 1.195 512 Q HN 0.781 nan 8.270 nan 0.000 0.426 513 L N 3.578 124.813 121.223 0.020 0.000 2.395 513 L HA 0.336 4.677 4.340 0.003 0.000 0.269 513 L C 0.391 177.282 176.870 0.035 0.000 1.133 513 L CA -0.549 54.351 54.840 0.099 0.000 0.812 513 L CB 0.715 42.851 42.059 0.128 0.000 1.125 513 L HN 0.520 nan 8.230 nan 0.000 0.452 514 K N 2.609 123.039 120.400 0.049 0.000 2.350 514 K HA 0.228 4.550 4.320 0.003 0.000 0.279 514 K C -2.298 174.309 176.600 0.011 0.000 1.027 514 K CA -1.682 54.620 56.287 0.024 0.000 0.969 514 K CB 0.071 32.590 32.500 0.032 0.000 0.954 514 K HN 0.247 nan 8.250 nan 0.000 0.474 515 P HA -0.103 nan 4.420 nan 0.000 0.263 515 P C -0.394 176.898 177.300 -0.014 0.000 1.175 515 P CA -0.090 63.004 63.100 -0.010 0.000 0.761 515 P CB 0.346 32.047 31.700 0.000 0.000 0.794 516 V N 3.660 123.549 119.914 -0.041 0.000 2.584 516 V HA 0.110 4.232 4.120 0.003 0.000 0.303 516 V C 1.756 177.865 176.094 0.026 0.000 1.035 516 V CA 2.258 64.546 62.300 -0.021 0.000 1.172 516 V CB -0.547 31.253 31.823 -0.039 0.000 0.896 516 V HN 1.063 nan 8.190 nan 0.000 0.486 517 G N 3.655 112.485 108.800 0.049 0.000 2.217 517 G HA2 -0.238 3.723 3.960 0.003 0.000 0.246 517 G HA3 -0.238 3.723 3.960 0.003 0.000 0.246 517 G C 0.353 175.269 174.900 0.027 0.000 0.990 517 G CA 0.349 45.477 45.100 0.048 0.000 0.627 517 G HN 1.233 nan 8.290 nan 0.000 0.522 518 T N -1.552 113.014 114.554 0.019 0.000 2.928 518 T HA 0.817 5.169 4.350 0.003 0.000 0.284 518 T C 0.565 175.270 174.700 0.009 0.000 1.008 518 T CA 0.223 62.330 62.100 0.013 0.000 1.057 518 T CB 2.711 71.585 68.868 0.010 0.000 1.018 518 T HN 1.841 nan 8.240 nan 0.000 0.493 519 V N 0.000 119.918 119.914 0.007 0.000 2.409 519 V HA 0.000 4.122 4.120 0.003 0.000 0.244 519 V CA 0.000 62.303 62.300 0.005 0.000 1.235 519 V CB 0.000 31.827 31.823 0.007 0.000 1.184 519 V HN 0.000 nan 8.190 nan 0.000 0.556