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 3jqc_1_D DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE SNLSIVNLCD AMVDQPCMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.537 176.600 -0.105 0.000 1.382 2 E CA 0.000 56.363 56.400 -0.062 0.000 0.976 2 E CB 0.000 29.675 29.700 -0.042 0.000 0.812 3 A N 4.781 127.524 122.820 -0.128 0.000 2.425 3 A HA 0.536 4.857 4.320 0.001 0.000 0.249 3 A C -2.210 175.234 177.584 -0.234 0.000 1.084 3 A CA -0.903 51.011 52.037 -0.205 0.000 0.781 3 A CB 0.052 18.922 19.000 -0.216 0.000 1.019 3 A HN 0.392 nan 8.150 nan 0.000 0.490 4 P HA 0.427 nan 4.420 nan 0.000 0.274 4 P C -0.578 176.603 177.300 -0.198 0.000 1.246 4 P CA -0.063 62.857 63.100 -0.300 0.000 0.795 4 P CB 1.091 32.475 31.700 -0.527 0.000 1.006 5 A N 0.341 123.151 122.820 -0.018 0.000 2.386 5 A HA 0.755 5.075 4.320 0.001 0.000 0.311 5 A C -0.964 176.727 177.584 0.178 0.000 1.068 5 A CA -0.644 51.399 52.037 0.009 0.000 0.743 5 A CB 1.468 20.442 19.000 -0.043 0.000 1.258 5 A HN 0.602 nan 8.150 nan 0.000 0.429 6 A N 1.059 123.962 122.820 0.138 0.000 2.414 6 A HA 0.700 5.021 4.320 0.001 0.000 0.306 6 A C -1.045 176.595 177.584 0.093 0.000 1.054 6 A CA -0.470 51.613 52.037 0.077 0.000 0.724 6 A CB 1.443 20.374 19.000 -0.116 0.000 1.267 6 A HN 1.169 nan 8.150 nan 0.000 0.418 7 V N 2.400 122.368 119.914 0.090 0.000 2.370 7 V HA 0.444 4.565 4.120 0.001 0.000 0.279 7 V C -0.462 175.657 176.094 0.041 0.000 1.029 7 V CA -0.312 62.045 62.300 0.096 0.000 0.870 7 V CB 1.390 33.279 31.823 0.111 0.000 0.984 7 V HN 0.631 nan 8.190 nan 0.000 0.451 8 V N 4.474 124.428 119.914 0.067 0.000 2.378 8 V HA 0.394 4.515 4.120 0.001 0.000 0.288 8 V C 0.424 176.590 176.094 0.121 0.000 1.016 8 V CA -0.629 61.703 62.300 0.053 0.000 0.840 8 V CB 1.903 33.749 31.823 0.038 0.000 0.994 8 V HN 0.983 nan 8.190 nan 0.000 0.431 9 T N 0.853 115.466 114.554 0.098 0.000 2.913 9 T HA 0.509 4.859 4.350 0.001 0.000 0.297 9 T C 1.055 175.927 174.700 0.287 0.000 1.029 9 T CA 0.365 62.590 62.100 0.209 0.000 1.104 9 T CB 1.290 70.144 68.868 -0.023 0.000 0.964 9 T HN 1.931 nan 8.240 nan 0.000 0.532 10 G N 1.278 110.368 108.800 0.483 0.000 2.366 10 G HA2 -0.023 3.937 3.960 0.001 0.000 0.299 10 G HA3 -0.023 3.937 3.960 0.001 0.000 0.299 10 G C 0.661 175.644 174.900 0.139 0.000 1.020 10 G CA 0.010 45.245 45.100 0.226 0.000 1.026 10 G HN 1.552 nan 8.290 nan 0.000 0.512 11 A N -0.908 121.993 122.820 0.135 0.000 2.275 11 A HA 0.707 5.028 4.320 0.001 0.000 0.212 11 A C 2.332 179.949 177.584 0.055 0.000 1.201 11 A CA 1.262 53.352 52.037 0.089 0.000 0.843 11 A CB -0.055 19.004 19.000 0.099 0.000 0.873 11 A HN 1.718 nan 8.150 nan 0.000 0.492 12 A N -0.097 122.754 122.820 0.052 0.000 2.014 12 A HA 0.161 4.482 4.320 0.001 0.000 0.218 12 A C 1.057 178.638 177.584 -0.005 0.000 1.163 12 A CA 0.979 53.018 52.037 0.003 0.000 0.652 12 A CB 0.063 19.049 19.000 -0.024 0.000 0.808 12 A HN 0.443 nan 8.150 nan 0.000 0.449 13 K N -2.477 117.930 120.400 0.012 0.000 2.466 13 K HA 0.595 4.916 4.320 0.001 0.000 0.260 13 K C 0.037 176.641 176.600 0.006 0.000 1.011 13 K CA -1.007 55.282 56.287 0.005 0.000 0.871 13 K CB 1.972 34.477 32.500 0.008 0.000 1.404 13 K HN 0.241 nan 8.250 nan 0.000 0.450 14 R N -0.329 120.170 120.500 -0.003 0.000 3.853 14 R HA -0.323 4.018 4.340 0.001 0.000 0.440 14 R C 1.500 177.794 176.300 -0.010 0.000 0.241 14 R CA 1.689 57.784 56.100 -0.009 0.000 1.395 14 R CB -1.558 28.736 30.300 -0.011 0.000 0.984 14 R HN 0.620 nan 8.270 nan 0.000 0.570 15 I N 0.419 120.980 120.570 -0.015 0.000 2.252 15 I HA -0.177 3.993 4.170 0.001 0.000 0.245 15 I C 2.550 178.663 176.117 -0.006 0.000 1.102 15 I CA 1.818 63.108 61.300 -0.017 0.000 1.385 15 I CB -0.648 37.334 38.000 -0.030 0.000 1.064 15 I HN 0.754 nan 8.210 nan 0.000 0.414 16 G N 0.478 109.282 108.800 0.007 0.000 2.440 16 G HA2 -0.281 3.679 3.960 0.001 0.000 0.218 16 G HA3 -0.281 3.679 3.960 0.001 0.000 0.218 16 G C 1.806 176.716 174.900 0.018 0.000 1.154 16 G CA 0.609 45.722 45.100 0.021 0.000 0.767 16 G HN 0.249 nan 8.290 nan 0.000 0.552 17 R N 0.392 120.900 120.500 0.013 0.000 2.083 17 R HA -0.060 4.281 4.340 0.001 0.000 0.237 17 R C 2.966 179.267 176.300 0.000 0.000 1.137 17 R CA 1.492 57.595 56.100 0.005 0.000 0.951 17 R CB -0.402 29.896 30.300 -0.003 0.000 0.851 17 R HN 0.324 nan 8.270 nan 0.000 0.434 18 A N 0.838 123.657 122.820 -0.003 0.000 1.933 18 A HA -0.151 4.169 4.320 0.001 0.000 0.218 18 A C 2.133 179.715 177.584 -0.003 0.000 1.175 18 A CA 1.332 53.367 52.037 -0.003 0.000 0.628 18 A CB -0.460 18.536 19.000 -0.007 0.000 0.814 18 A HN 0.329 nan 8.150 nan 0.000 0.444 19 I N -0.323 120.242 120.570 -0.008 0.000 2.179 19 I HA -0.284 3.887 4.170 0.001 0.000 0.242 19 I C 3.009 179.115 176.117 -0.019 0.000 1.088 19 I CA 1.104 62.392 61.300 -0.021 0.000 1.357 19 I CB -0.384 37.599 38.000 -0.029 0.000 1.051 19 I HN 0.355 nan 8.210 nan 0.000 0.409 20 A N 0.429 123.248 122.820 -0.002 0.000 1.883 20 A HA -0.172 4.149 4.320 0.001 0.000 0.217 20 A C 2.442 180.049 177.584 0.039 0.000 1.186 20 A CA 1.948 53.994 52.037 0.014 0.000 0.624 20 A CB -1.068 17.948 19.000 0.025 0.000 0.822 20 A HN 0.241 nan 8.150 nan 0.000 0.444 21 V N 0.200 120.129 119.914 0.026 0.000 2.287 21 V HA -0.296 3.825 4.120 0.001 0.000 0.248 21 V C 2.525 178.665 176.094 0.077 0.000 1.053 21 V CA 2.424 64.748 62.300 0.041 0.000 1.027 21 V CB -0.651 31.180 31.823 0.014 0.000 0.646 21 V HN 0.527 nan 8.190 nan 0.000 0.447 22 K N -0.511 119.915 120.400 0.043 0.000 2.097 22 K HA -0.079 4.242 4.320 0.001 0.000 0.205 22 K C 2.146 178.775 176.600 0.048 0.000 1.050 22 K CA 1.216 57.527 56.287 0.041 0.000 0.938 22 K CB -0.297 32.214 32.500 0.018 0.000 0.718 22 K HN 0.366 nan 8.250 nan 0.000 0.442 23 L N 0.246 121.475 121.223 0.010 0.000 2.012 23 L HA -0.251 4.090 4.340 0.001 0.000 0.210 23 L C 2.753 179.712 176.870 0.149 0.000 1.073 23 L CA 1.372 56.198 54.840 -0.023 0.000 0.748 23 L CB -0.668 41.264 42.059 -0.213 0.000 0.891 23 L HN 0.385 nan 8.230 nan 0.000 0.431 24 H N 0.390 119.489 119.070 0.048 0.000 2.353 24 H HA -0.187 4.369 4.556 0.001 0.000 0.300 24 H C 2.190 177.547 175.328 0.049 0.000 1.090 24 H CA 1.919 57.997 56.048 0.051 0.000 1.327 24 H CB 0.171 29.945 29.762 0.021 0.000 1.383 24 H HN 0.445 nan 8.280 nan 0.000 0.508 25 Q N -0.543 119.341 119.800 0.140 0.000 2.226 25 Q HA -0.088 4.252 4.340 0.001 0.000 0.204 25 Q C 1.953 177.970 176.000 0.029 0.000 0.975 25 Q CA 1.807 57.656 55.803 0.077 0.000 0.866 25 Q CB 0.158 28.945 28.738 0.082 0.000 0.915 25 Q HN 0.414 nan 8.270 nan 0.000 0.440 26 T N -1.451 113.143 114.554 0.066 0.000 3.085 26 T HA 0.093 4.444 4.350 0.001 0.000 0.263 26 T C 1.110 175.821 174.700 0.018 0.000 1.127 26 T CA 0.900 63.049 62.100 0.081 0.000 1.103 26 T CB 0.344 69.319 68.868 0.178 0.000 0.921 26 T HN 0.578 nan 8.240 nan 0.000 0.510 27 G N 0.046 108.818 108.800 -0.048 0.000 2.205 27 G HA2 -0.169 3.792 3.960 0.001 0.000 0.180 27 G HA3 -0.169 3.792 3.960 0.001 0.000 0.180 27 G C -0.148 174.603 174.900 -0.248 0.000 1.004 27 G CA -0.809 44.182 45.100 -0.182 0.000 0.670 27 G HN 0.463 nan 8.290 nan 0.000 0.496 28 Y N 1.534 121.716 120.300 -0.197 0.000 2.346 28 Y HA 0.567 5.118 4.550 0.001 0.000 0.330 28 Y C 1.493 177.232 175.900 -0.268 0.000 1.178 28 Y CA -0.109 57.875 58.100 -0.194 0.000 1.331 28 Y CB 0.562 38.953 38.460 -0.115 0.000 1.253 28 Y HN 0.093 nan 8.280 nan 0.000 0.529 29 R N 1.915 122.273 120.500 -0.235 0.000 2.441 29 R HA 0.530 4.871 4.340 0.001 0.000 0.284 29 R C -1.025 175.050 176.300 -0.375 0.000 1.070 29 R CA -0.750 55.044 56.100 -0.511 0.000 1.047 29 R CB 0.820 30.383 30.300 -1.229 0.000 1.016 29 R HN 0.517 nan 8.270 nan 0.000 0.477 30 V N -0.584 119.230 119.914 -0.167 0.000 2.656 30 V HA 0.507 4.627 4.120 0.001 0.000 0.307 30 V C -0.309 175.965 176.094 0.300 0.000 1.051 30 V CA -1.014 61.338 62.300 0.087 0.000 0.893 30 V CB 2.043 33.935 31.823 0.115 0.000 0.999 30 V HN 0.389 nan 8.190 nan 0.000 0.426 31 V N 5.719 125.818 119.914 0.308 0.000 2.364 31 V HA 0.426 4.547 4.120 0.001 0.000 0.272 31 V C 0.188 176.406 176.094 0.208 0.000 1.036 31 V CA -0.171 62.302 62.300 0.288 0.000 0.880 31 V CB 1.137 33.114 31.823 0.255 0.000 0.991 31 V HN 0.800 nan 8.190 nan 0.000 0.460 32 I N 5.839 126.528 120.570 0.199 0.000 2.256 32 I HA 0.216 4.386 4.170 0.001 0.000 0.294 32 I C 0.648 176.913 176.117 0.246 0.000 1.127 32 I CA -0.088 61.322 61.300 0.183 0.000 1.247 32 I CB -0.044 38.036 38.000 0.134 0.000 1.460 32 I HN 0.667 nan 8.210 nan 0.000 0.511 33 H N 7.848 127.008 119.070 0.150 0.000 2.652 33 H HA 0.259 4.816 4.556 0.001 0.000 0.349 33 H C -1.378 174.074 175.328 0.207 0.000 1.099 33 H CA 0.008 56.130 56.048 0.123 0.000 1.417 33 H CB 1.029 30.823 29.762 0.053 0.000 1.457 33 H HN 0.567 nan 8.280 nan 0.000 0.568 34 Y N 1.791 121.599 120.300 -0.820 0.000 2.655 34 Y HA 0.259 4.809 4.550 0.001 0.000 0.336 34 Y C 0.063 175.673 175.900 -0.484 0.000 1.154 34 Y CA -0.933 56.827 58.100 -0.567 0.000 1.055 34 Y CB 1.106 39.448 38.460 -0.197 0.000 1.295 34 Y HN 0.701 nan 8.280 nan 0.000 0.465 35 H N -0.027 118.940 119.070 -0.172 0.000 2.329 35 H HA 0.278 4.835 4.556 0.001 0.000 0.285 35 H C 0.120 175.511 175.328 0.104 0.000 1.062 35 H CA 0.388 56.379 56.048 -0.094 0.000 1.511 35 H CB 0.639 30.410 29.762 0.015 0.000 1.471 35 H HN 0.726 nan 8.280 nan 0.000 0.613 36 N N 0.405 119.085 118.700 -0.034 0.000 2.322 36 N HA 0.032 4.773 4.740 0.001 0.000 0.181 36 N C 0.012 175.548 175.510 0.043 0.000 1.088 36 N CA 0.212 53.210 53.050 -0.087 0.000 0.885 36 N CB 0.801 39.172 38.487 -0.193 0.000 1.013 36 N HN 0.040 nan 8.380 nan 0.000 0.472 37 S N 1.282 117.037 115.700 0.092 0.000 3.983 37 S HA 0.323 4.794 4.470 0.001 0.000 0.194 37 S C 1.379 175.802 174.600 -0.294 0.000 1.464 37 S CA -0.370 57.802 58.200 -0.047 0.000 1.021 37 S CB 0.324 63.509 63.200 -0.026 0.000 1.424 37 S HN 0.307 nan 8.310 nan 0.000 0.473 38 A N 2.065 124.696 122.820 -0.315 0.000 1.877 38 A HA -0.146 4.175 4.320 0.001 0.000 0.216 38 A C 2.022 179.356 177.584 -0.417 0.000 1.186 38 A CA 1.293 52.973 52.037 -0.594 0.000 0.620 38 A CB -0.382 18.515 19.000 -0.172 0.000 0.822 38 A HN 0.585 nan 8.150 nan 0.000 0.443 39 E N -0.387 119.681 120.200 -0.221 0.000 2.058 39 E HA -0.138 4.213 4.350 0.001 0.000 0.194 39 E C 2.344 178.849 176.600 -0.159 0.000 0.997 39 E CA 1.121 57.429 56.400 -0.153 0.000 0.801 39 E CB -0.304 29.339 29.700 -0.094 0.000 0.746 39 E HN 0.611 nan 8.360 nan 0.000 0.450 40 A N 1.288 124.013 122.820 -0.159 0.000 1.877 40 A HA -0.166 4.155 4.320 0.001 0.000 0.216 40 A C 2.374 179.865 177.584 -0.156 0.000 1.186 40 A CA 1.849 53.810 52.037 -0.127 0.000 0.620 40 A CB -0.782 18.162 19.000 -0.094 0.000 0.822 40 A HN 0.318 nan 8.150 nan 0.000 0.443 41 A N -0.613 122.046 122.820 -0.268 0.000 1.877 41 A HA -0.034 4.286 4.320 0.001 0.000 0.216 41 A C 2.245 179.716 177.584 -0.188 0.000 1.186 41 A CA 1.936 53.810 52.037 -0.272 0.000 0.620 41 A CB -1.026 17.606 19.000 -0.612 0.000 0.822 41 A HN 0.433 nan 8.150 nan 0.000 0.443 42 V N -0.390 119.391 119.914 -0.220 0.000 2.358 42 V HA -0.199 3.922 4.120 0.001 0.000 0.246 42 V C 2.801 178.847 176.094 -0.081 0.000 1.047 42 V CA 2.223 64.451 62.300 -0.119 0.000 1.035 42 V CB -0.753 31.004 31.823 -0.110 0.000 0.658 42 V HN 0.676 nan 8.190 nan 0.000 0.452 43 S N -0.029 115.617 115.700 -0.089 0.000 2.359 43 S HA -0.219 4.251 4.470 0.001 0.000 0.224 43 S C 1.973 176.537 174.600 -0.059 0.000 1.035 43 S CA 2.142 60.303 58.200 -0.065 0.000 1.018 43 S CB -0.353 62.809 63.200 -0.064 0.000 0.876 43 S HN 0.449 nan 8.310 nan 0.000 0.448 44 L N 1.836 123.020 121.223 -0.065 0.000 2.017 44 L HA 0.128 4.468 4.340 0.001 0.000 0.208 44 L C 2.507 179.338 176.870 -0.065 0.000 1.073 44 L CA 2.179 56.982 54.840 -0.061 0.000 0.745 44 L CB -1.284 40.744 42.059 -0.052 0.000 0.894 44 L HN 0.315 nan 8.230 nan 0.000 0.432 45 A N -0.602 122.191 122.820 -0.044 0.000 1.883 45 A HA -0.263 4.058 4.320 0.001 0.000 0.217 45 A C 2.004 179.571 177.584 -0.029 0.000 1.186 45 A CA 2.042 54.066 52.037 -0.021 0.000 0.624 45 A CB -1.018 17.991 19.000 0.014 0.000 0.822 45 A HN 0.552 nan 8.150 nan 0.000 0.444 46 D N -0.343 120.040 120.400 -0.030 0.000 2.106 46 D HA -0.154 4.487 4.640 0.001 0.000 0.191 46 D C 1.971 178.251 176.300 -0.034 0.000 0.997 46 D CA 1.661 55.647 54.000 -0.024 0.000 0.834 46 D CB -0.432 40.352 40.800 -0.025 0.000 0.956 46 D HN 0.667 nan 8.370 nan 0.000 0.448 47 E N -0.093 120.076 120.200 -0.051 0.000 2.077 47 E HA -0.120 4.231 4.350 0.001 0.000 0.193 47 E C 2.351 178.895 176.600 -0.094 0.000 0.989 47 E CA 0.532 56.897 56.400 -0.059 0.000 0.800 47 E CB -0.071 29.592 29.700 -0.061 0.000 0.746 47 E HN 0.277 nan 8.360 nan 0.000 0.452 48 L N 1.010 122.130 121.223 -0.173 0.000 2.109 48 L HA -0.137 4.203 4.340 0.001 0.000 0.207 48 L C 2.094 178.876 176.870 -0.146 0.000 1.086 48 L CA 0.600 55.214 54.840 -0.377 0.000 0.760 48 L CB -0.398 41.261 42.059 -0.666 0.000 0.910 48 L HN 0.131 nan 8.230 nan 0.000 0.437 49 N N 0.368 119.046 118.700 -0.038 0.000 2.244 49 N HA -0.141 4.600 4.740 0.001 0.000 0.183 49 N C 1.734 177.270 175.510 0.043 0.000 1.016 49 N CA 1.010 54.087 53.050 0.045 0.000 0.866 49 N CB -0.032 38.484 38.487 0.049 0.000 0.980 49 N HN 0.339 nan 8.380 nan 0.000 0.430 50 K N 0.699 121.110 120.400 0.017 0.000 2.147 50 K HA -0.154 4.167 4.320 0.001 0.000 0.205 50 K C 1.750 178.372 176.600 0.036 0.000 1.049 50 K CA 0.923 57.222 56.287 0.020 0.000 0.936 50 K CB 0.077 32.580 32.500 0.006 0.000 0.722 50 K HN 0.097 nan 8.250 nan 0.000 0.446 51 E N 0.810 121.040 120.200 0.051 0.000 2.028 51 E HA -0.044 4.306 4.350 0.001 0.000 0.190 51 E C -0.058 176.610 176.600 0.113 0.000 0.984 51 E CA 1.216 57.672 56.400 0.092 0.000 0.800 51 E CB 0.369 30.155 29.700 0.142 0.000 0.758 51 E HN 0.011 nan 8.360 nan 0.000 0.448 52 R N 0.265 120.862 120.500 0.162 0.000 2.514 52 R HA 0.350 4.690 4.340 0.001 0.000 0.296 52 R C -0.989 175.381 176.300 0.116 0.000 1.012 52 R CA -0.325 55.844 56.100 0.115 0.000 0.897 52 R CB 2.023 32.369 30.300 0.076 0.000 1.184 52 R HN 0.093 nan 8.270 nan 0.000 0.440 53 S N 2.912 118.659 115.700 0.078 0.000 2.552 53 S HA 0.009 4.480 4.470 0.001 0.000 0.289 53 S C 0.469 175.130 174.600 0.101 0.000 1.304 53 S CA -0.543 57.703 58.200 0.078 0.000 1.063 53 S CB 0.259 63.492 63.200 0.055 0.000 0.848 53 S HN 0.797 nan 8.310 nan 0.000 0.499 54 N N 0.210 118.984 118.700 0.123 0.000 2.740 54 N HA -0.154 4.587 4.740 0.001 0.000 0.248 54 N C 0.470 176.142 175.510 0.270 0.000 1.062 54 N CA 1.245 54.400 53.050 0.175 0.000 0.704 54 N CB -1.986 36.586 38.487 0.141 0.000 0.968 54 N HN 1.033 nan 8.380 nan 0.000 0.547 55 T N -4.340 110.361 114.554 0.245 0.000 3.043 55 T HA 0.578 4.929 4.350 0.001 0.000 0.272 55 T C 0.368 175.204 174.700 0.227 0.000 0.990 55 T CA 0.409 62.613 62.100 0.175 0.000 0.897 55 T CB 0.904 69.868 68.868 0.160 0.000 1.111 55 T HN 0.502 nan 8.240 nan 0.000 0.529 56 A N 1.335 124.352 122.820 0.329 0.000 2.427 56 A HA 0.808 5.129 4.320 0.001 0.000 0.298 56 A C -0.614 177.150 177.584 0.300 0.000 1.036 56 A CA -0.746 51.474 52.037 0.305 0.000 0.701 56 A CB 1.816 20.882 19.000 0.109 0.000 1.250 56 A HN 0.949 nan 8.150 nan 0.000 0.412 57 V N 0.241 120.340 119.914 0.308 0.000 3.040 57 V HA 0.936 5.056 4.120 0.001 0.000 0.312 57 V C 0.007 176.197 176.094 0.160 0.000 1.115 57 V CA -0.560 61.835 62.300 0.159 0.000 0.998 57 V CB 1.171 33.013 31.823 0.032 0.000 1.042 57 V HN 1.688 nan 8.190 nan 0.000 0.433 58 V N -0.459 119.540 119.914 0.141 0.000 2.834 58 V HA 0.882 5.003 4.120 0.001 0.000 0.313 58 V C -0.133 176.080 176.094 0.199 0.000 1.060 58 V CA -0.436 61.990 62.300 0.211 0.000 0.989 58 V CB 1.236 33.208 31.823 0.249 0.000 1.041 58 V HN 1.534 nan 8.190 nan 0.000 0.459 59 C N 4.312 123.737 119.300 0.207 0.000 2.599 59 C HA 0.452 4.913 4.460 0.001 0.000 0.354 59 C C -0.610 174.280 174.990 -0.167 0.000 1.092 59 C CA -0.292 58.772 59.018 0.077 0.000 1.280 59 C CB 1.038 28.848 27.740 0.117 0.000 1.829 59 C HN 1.101 nan 8.230 nan 0.000 0.454 60 Q N 3.264 122.852 119.800 -0.354 0.000 2.256 60 Q HA 0.712 5.053 4.340 0.001 0.000 0.254 60 Q C -0.578 175.304 176.000 -0.197 0.000 0.916 60 Q CA 0.229 55.617 55.803 -0.691 0.000 0.932 60 Q CB 1.732 30.113 28.738 -0.596 0.000 1.207 60 Q HN 1.034 nan 8.270 nan 0.000 0.426 61 A N 3.816 126.591 122.820 -0.075 0.000 2.555 61 A HA 0.283 4.604 4.320 0.001 0.000 0.297 61 A C -1.444 176.211 177.584 0.118 0.000 1.060 61 A CA -0.796 51.297 52.037 0.094 0.000 0.710 61 A CB 1.288 20.360 19.000 0.120 0.000 1.282 61 A HN 0.673 nan 8.150 nan 0.000 0.399 62 D N 1.865 122.255 120.400 -0.017 0.000 2.312 62 D HA 0.380 5.020 4.640 0.001 0.000 0.252 62 D C 0.417 176.624 176.300 -0.155 0.000 1.150 62 D CA 0.009 53.839 54.000 -0.284 0.000 0.870 62 D CB 0.815 41.524 40.800 -0.152 0.000 1.153 62 D HN 0.405 nan 8.370 nan 0.000 0.457 63 L N 2.816 123.932 121.223 -0.180 0.000 2.700 63 L HA 0.124 4.465 4.340 0.001 0.000 0.234 63 L C 0.734 177.570 176.870 -0.056 0.000 1.156 63 L CA -0.140 54.648 54.840 -0.087 0.000 0.946 63 L CB 0.048 42.068 42.059 -0.065 0.000 1.216 63 L HN 0.287 nan 8.230 nan 0.000 0.493 64 T N 0.826 115.338 114.554 -0.070 0.000 2.934 64 T HA -0.074 4.277 4.350 0.001 0.000 0.306 64 T C 0.466 175.163 174.700 -0.005 0.000 1.042 64 T CA 0.068 62.157 62.100 -0.018 0.000 1.145 64 T CB 0.309 69.174 68.868 -0.005 0.000 0.982 64 T HN 0.129 nan 8.240 nan 0.000 0.544 65 N N 1.953 120.659 118.700 0.009 0.000 2.458 65 N HA 0.252 4.992 4.740 0.001 0.000 0.258 65 N C -0.281 175.236 175.510 0.012 0.000 1.219 65 N CA 0.351 53.408 53.050 0.011 0.000 0.902 65 N CB 0.295 38.788 38.487 0.011 0.000 1.076 65 N HN 0.812 nan 8.380 nan 0.000 0.455 66 S N 1.343 117.050 115.700 0.012 0.000 2.636 66 S HA 0.273 4.744 4.470 0.001 0.000 0.266 66 S C 0.021 174.629 174.600 0.013 0.000 1.147 66 S CA -0.982 57.225 58.200 0.012 0.000 0.815 66 S CB 0.257 63.464 63.200 0.012 0.000 1.119 66 S HN 0.597 nan 8.310 nan 0.000 0.470 67 N N -0.358 118.349 118.700 0.012 0.000 2.550 67 N HA 0.045 4.785 4.740 0.001 0.000 0.186 67 N C 0.889 176.407 175.510 0.013 0.000 1.110 67 N CA 0.781 53.839 53.050 0.013 0.000 0.912 67 N CB -0.100 38.394 38.487 0.010 0.000 0.968 67 N HN 0.391 nan 8.380 nan 0.000 0.448 68 V N 0.218 120.138 119.914 0.011 0.000 3.644 68 V HA 0.022 4.143 4.120 0.001 0.000 0.267 68 V C 1.715 177.813 176.094 0.007 0.000 1.277 68 V CA 0.200 62.505 62.300 0.009 0.000 1.096 68 V CB 0.156 31.983 31.823 0.008 0.000 0.828 68 V HN 0.227 nan 8.190 nan 0.000 0.446 69 L N 1.856 123.084 121.223 0.009 0.000 2.043 69 L HA -0.069 4.271 4.340 0.001 0.000 0.212 69 L C -0.202 176.673 176.870 0.009 0.000 1.075 69 L CA 2.624 57.468 54.840 0.007 0.000 0.752 69 L CB -1.476 40.591 42.059 0.013 0.000 0.891 69 L HN 0.253 nan 8.230 nan 0.000 0.432 70 P HA -0.204 nan 4.420 nan 0.000 0.215 70 P C 1.581 178.879 177.300 -0.003 0.000 1.157 70 P CA 2.227 65.335 63.100 0.014 0.000 0.874 70 P CB -0.231 31.483 31.700 0.024 0.000 0.790 71 A N -0.828 121.991 122.820 -0.002 0.000 1.902 71 A HA -0.180 4.141 4.320 0.001 0.000 0.217 71 A C 2.386 179.965 177.584 -0.007 0.000 1.181 71 A CA 2.210 54.243 52.037 -0.006 0.000 0.623 71 A CB -1.563 17.435 19.000 -0.003 0.000 0.818 71 A HN 0.124 nan 8.150 nan 0.000 0.443 72 S N -0.964 114.732 115.700 -0.007 0.000 2.368 72 S HA -0.193 4.278 4.470 0.001 0.000 0.225 72 S C 1.942 176.529 174.600 -0.021 0.000 1.030 72 S CA 1.463 59.657 58.200 -0.011 0.000 0.999 72 S CB -0.636 62.555 63.200 -0.014 0.000 0.844 72 S HN 0.728 nan 8.310 nan 0.000 0.459 73 C N 1.189 120.472 119.300 -0.028 0.000 2.446 73 C HA 0.004 4.465 4.460 0.001 0.000 0.277 73 C C 2.655 177.634 174.990 -0.018 0.000 1.275 73 C CA 0.403 59.398 59.018 -0.038 0.000 1.727 73 C CB -1.144 26.572 27.740 -0.040 0.000 2.010 73 C HN 0.677 nan 8.230 nan 0.000 0.486 74 E N 1.085 121.275 120.200 -0.017 0.000 2.085 74 E HA -0.287 4.064 4.350 0.001 0.000 0.194 74 E C 2.027 178.629 176.600 0.004 0.000 0.994 74 E CA 1.667 58.059 56.400 -0.014 0.000 0.801 74 E CB -0.090 29.595 29.700 -0.026 0.000 0.743 74 E HN 0.594 nan 8.360 nan 0.000 0.453 75 E N 0.638 120.840 120.200 0.004 0.000 2.106 75 E HA -0.143 4.207 4.350 0.001 0.000 0.192 75 E C 1.867 178.488 176.600 0.034 0.000 0.984 75 E CA 1.118 57.527 56.400 0.015 0.000 0.806 75 E CB -0.260 29.445 29.700 0.009 0.000 0.750 75 E HN 0.399 nan 8.360 nan 0.000 0.458 76 I N 0.354 120.941 120.570 0.027 0.000 2.163 76 I HA -0.268 3.903 4.170 0.001 0.000 0.243 76 I C 1.955 178.124 176.117 0.088 0.000 1.085 76 I CA 0.761 62.086 61.300 0.043 0.000 1.347 76 I CB -0.285 37.705 38.000 -0.017 0.000 1.044 76 I HN 0.204 nan 8.210 nan 0.000 0.408 77 I N 0.714 121.346 120.570 0.103 0.000 2.179 77 I HA -0.259 3.911 4.170 0.001 0.000 0.242 77 I C 2.224 178.492 176.117 0.253 0.000 1.088 77 I CA 1.518 62.933 61.300 0.192 0.000 1.357 77 I CB -1.698 36.417 38.000 0.192 0.000 1.051 77 I HN 0.314 nan 8.210 nan 0.000 0.409 78 N N 1.123 119.915 118.700 0.153 0.000 2.094 78 N HA -0.153 4.588 4.740 0.001 0.000 0.191 78 N C 1.994 177.590 175.510 0.143 0.000 1.023 78 N CA 1.577 54.708 53.050 0.134 0.000 0.857 78 N CB -0.369 38.142 38.487 0.039 0.000 1.013 78 N HN 0.266 nan 8.380 nan 0.000 0.426 79 S N -0.151 115.606 115.700 0.095 0.000 2.399 79 S HA -0.121 4.349 4.470 0.001 0.000 0.231 79 S C 2.242 176.851 174.600 0.016 0.000 1.022 79 S CA 0.672 58.899 58.200 0.044 0.000 0.983 79 S CB -0.501 62.725 63.200 0.043 0.000 0.803 79 S HN 0.512 nan 8.310 nan 0.000 0.480 80 C N 0.822 120.177 119.300 0.091 0.000 2.446 80 C HA -0.017 4.444 4.460 0.001 0.000 0.277 80 C C 2.236 177.222 174.990 -0.008 0.000 1.275 80 C CA 0.473 59.540 59.018 0.081 0.000 1.727 80 C CB -1.577 26.233 27.740 0.115 0.000 2.010 80 C HN 0.576 nan 8.230 nan 0.000 0.486 81 F N 1.122 121.087 119.950 0.025 0.000 2.146 81 F HA -0.038 4.489 4.527 0.001 0.000 0.298 81 F C 2.567 178.345 175.800 -0.037 0.000 1.096 81 F CA 1.974 59.978 58.000 0.006 0.000 1.275 81 F CB -0.570 38.421 39.000 -0.014 0.000 1.008 81 F HN 0.225 nan 8.300 nan 0.000 0.480 82 R N 0.732 121.298 120.500 0.111 0.000 2.091 82 R HA -0.162 4.179 4.340 0.001 0.000 0.238 82 R C 2.181 178.413 176.300 -0.114 0.000 1.136 82 R CA 1.672 57.774 56.100 0.003 0.000 0.959 82 R CB -0.556 29.739 30.300 -0.008 0.000 0.856 82 R HN 0.219 nan 8.270 nan 0.000 0.437 83 A N -0.349 122.293 122.820 -0.296 0.000 1.898 83 A HA 0.053 4.374 4.320 0.001 0.000 0.214 83 A C 1.570 178.797 177.584 -0.595 0.000 1.183 83 A CA 0.922 52.571 52.037 -0.647 0.000 0.622 83 A CB -0.202 18.044 19.000 -1.256 0.000 0.824 83 A HN 0.460 nan 8.150 nan 0.000 0.444 84 F N -2.044 117.903 119.950 -0.005 0.000 2.728 84 F HA 0.384 4.912 4.527 0.001 0.000 0.314 84 F C 1.725 177.491 175.800 -0.057 0.000 1.094 84 F CA 0.344 58.324 58.000 -0.033 0.000 1.217 84 F CB 0.746 39.715 39.000 -0.050 0.000 1.056 84 F HN 0.364 nan 8.300 nan 0.000 0.577 85 G N 2.050 110.896 108.800 0.077 0.000 2.184 85 G HA2 -0.298 3.662 3.960 0.001 0.000 0.264 85 G HA3 -0.298 3.662 3.960 0.001 0.000 0.264 85 G C 0.188 175.082 174.900 -0.010 0.000 0.975 85 G CA 0.440 45.591 45.100 0.086 0.000 0.642 85 G HN 0.531 nan 8.290 nan 0.000 0.536 86 R N -2.334 117.976 120.500 -0.317 0.000 2.712 86 R HA 0.658 4.998 4.340 0.001 0.000 0.272 86 R C -1.562 174.238 176.300 -0.832 0.000 1.032 86 R CA -0.440 55.295 56.100 -0.608 0.000 0.874 86 R CB 0.889 31.067 30.300 -0.202 0.000 1.256 86 R HN 0.699 nan 8.270 nan 0.000 0.468 87 C N 1.792 120.607 119.300 -0.808 0.000 2.679 87 C HA 0.400 4.861 4.460 0.001 0.000 0.354 87 C C -0.344 174.601 174.990 -0.075 0.000 1.067 87 C CA -0.316 58.483 59.018 -0.365 0.000 1.317 87 C CB 0.465 27.988 27.740 -0.362 0.000 1.843 87 C HN 1.024 nan 8.230 nan 0.000 0.459 88 D N 2.085 122.562 120.400 0.128 0.000 2.324 88 D HA 0.199 4.840 4.640 0.001 0.000 0.212 88 D C 0.055 176.609 176.300 0.424 0.000 0.984 88 D CA 0.738 54.882 54.000 0.240 0.000 0.885 88 D CB 0.499 41.413 40.800 0.191 0.000 0.996 88 D HN 0.376 nan 8.370 nan 0.000 0.505 89 V N 1.285 121.398 119.914 0.331 0.000 2.709 89 V HA 0.426 4.547 4.120 0.001 0.000 0.308 89 V C -1.395 174.690 176.094 -0.014 0.000 1.062 89 V CA -1.001 61.351 62.300 0.087 0.000 0.901 89 V CB 2.519 34.297 31.823 -0.075 0.000 1.003 89 V HN -0.023 nan 8.190 nan 0.000 0.425 90 L N 6.150 127.186 121.223 -0.311 0.000 2.349 90 L HA 0.774 5.114 4.340 0.001 0.000 0.278 90 L C -0.843 175.888 176.870 -0.231 0.000 0.996 90 L CA -0.102 54.564 54.840 -0.290 0.000 0.825 90 L CB 1.889 43.624 42.059 -0.539 0.000 1.243 90 L HN 0.422 nan 8.230 nan 0.000 0.412 91 V N 5.101 124.933 119.914 -0.137 0.000 2.334 91 V HA 0.444 4.564 4.120 0.001 0.000 0.281 91 V C -0.192 175.857 176.094 -0.076 0.000 1.016 91 V CA -0.699 61.536 62.300 -0.109 0.000 0.832 91 V CB 1.156 32.928 31.823 -0.086 0.000 0.999 91 V HN 0.716 nan 8.190 nan 0.000 0.439 92 N N 4.018 122.669 118.700 -0.082 0.000 2.555 92 N HA 0.112 4.853 4.740 0.001 0.000 0.244 92 N C 0.697 176.189 175.510 -0.029 0.000 1.114 92 N CA 0.134 53.149 53.050 -0.058 0.000 0.963 92 N CB 0.872 39.319 38.487 -0.065 0.000 1.276 92 N HN 0.790 nan 8.380 nan 0.000 0.510 93 N N 1.307 120.005 118.700 -0.003 0.000 2.510 93 N HA 0.070 4.811 4.740 0.001 0.000 0.186 93 N C 0.223 175.763 175.510 0.050 0.000 1.051 93 N CA -0.157 52.903 53.050 0.017 0.000 0.877 93 N CB 0.261 38.763 38.487 0.024 0.000 1.183 93 N HN 0.373 nan 8.380 nan 0.000 0.443 94 A N 0.308 123.177 122.820 0.080 0.000 2.565 94 A HA 0.399 4.719 4.320 0.001 0.000 0.237 94 A C 0.013 177.659 177.584 0.103 0.000 1.053 94 A CA 0.488 52.600 52.037 0.124 0.000 0.755 94 A CB -0.140 18.972 19.000 0.187 0.000 0.980 94 A HN 0.316 nan 8.150 nan 0.000 0.506 95 S N 1.009 116.788 115.700 0.133 0.000 2.584 95 S HA 0.576 5.047 4.470 0.001 0.000 0.280 95 S C -0.555 174.172 174.600 0.212 0.000 1.162 95 S CA 0.030 58.325 58.200 0.160 0.000 0.951 95 S CB 0.793 64.093 63.200 0.166 0.000 1.108 95 S HN 2.049 nan 8.310 nan 0.000 0.464 96 A N 3.606 126.559 122.820 0.223 0.000 2.354 96 A HA 0.792 5.112 4.320 0.001 0.000 0.269 96 A C -0.746 177.025 177.584 0.310 0.000 1.109 96 A CA -0.368 51.823 52.037 0.258 0.000 0.800 96 A CB 0.086 19.211 19.000 0.209 0.000 1.045 96 A HN 1.347 nan 8.150 nan 0.000 0.489 97 F N 3.853 123.863 119.950 0.099 0.000 2.831 97 F HA 0.578 5.105 4.527 0.000 0.000 0.346 97 F C -1.387 174.497 175.800 0.140 0.000 1.224 97 F CA -0.532 57.451 58.000 -0.028 0.000 1.048 97 F CB 1.072 39.982 39.000 -0.150 0.000 1.339 97 F HN 0.746 nan 8.300 nan 0.000 0.514 98 Y N 4.038 124.110 120.300 -0.380 0.000 2.662 98 Y HA 0.693 5.244 4.550 0.002 0.000 0.334 98 Y C -3.260 172.095 175.900 -0.908 0.000 1.185 98 Y CA -2.965 54.827 58.100 -0.515 0.000 1.074 98 Y CB 0.543 38.854 38.460 -0.249 0.000 1.330 98 Y HN 0.234 nan 8.280 nan 0.000 0.458 99 P HA 0.208 nan 4.420 nan 0.000 0.275 99 P C -0.406 176.640 177.300 -0.424 0.000 1.228 99 P CA -0.070 62.308 63.100 -1.203 0.000 0.786 99 P CB 1.263 32.458 31.700 -0.841 0.000 0.927 100 T N -0.779 113.563 114.554 -0.353 0.000 3.317 100 T HA 0.410 4.761 4.350 0.001 0.000 0.361 100 T C -2.730 171.912 174.700 -0.096 0.000 1.499 100 T CA -2.301 59.718 62.100 -0.134 0.000 1.529 100 T CB -0.118 68.694 68.868 -0.093 0.000 0.997 100 T HN 0.107 nan 8.240 nan 0.000 0.624 101 P HA 0.209 nan 4.420 nan 0.000 0.266 101 P C 0.922 178.210 177.300 -0.021 0.000 1.195 101 P CA -0.452 62.621 63.100 -0.044 0.000 0.768 101 P CB 0.795 32.473 31.700 -0.036 0.000 0.838 102 L N 1.485 122.704 121.223 -0.006 0.000 2.217 102 L HA -0.014 4.326 4.340 0.001 0.000 0.211 102 L C 0.977 177.846 176.870 -0.001 0.000 1.107 102 L CA 0.897 55.736 54.840 -0.001 0.000 0.783 102 L CB -0.172 41.890 42.059 0.007 0.000 0.919 102 L HN 0.193 nan 8.230 nan 0.000 0.442 114 K N 2.590 122.955 120.400 -0.057 0.000 2.298 114 K HA 0.451 4.771 4.320 0.001 0.000 0.280 114 K C 0.651 177.248 176.600 -0.005 0.000 1.032 114 K CA 0.168 56.435 56.287 -0.033 0.000 0.958 114 K CB 1.150 33.621 32.500 -0.048 0.000 0.978 114 K HN 0.317 nan 8.250 nan 0.000 0.472 115 T N -1.236 113.323 114.554 0.007 0.000 2.856 115 T HA -0.014 4.337 4.350 0.001 0.000 0.306 115 T C 1.292 176.008 174.700 0.027 0.000 1.062 115 T CA -0.796 61.312 62.100 0.013 0.000 1.083 115 T CB 1.215 70.090 68.868 0.012 0.000 0.984 115 T HN 0.316 nan 8.240 nan 0.000 0.542 116 V N 1.577 121.504 119.914 0.022 0.000 2.490 116 V HA -0.133 3.988 4.120 0.001 0.000 0.250 116 V C 2.414 178.526 176.094 0.030 0.000 1.061 116 V CA 2.288 64.604 62.300 0.027 0.000 1.064 116 V CB -1.007 30.824 31.823 0.015 0.000 0.670 116 V HN 0.983 nan 8.190 nan 0.000 0.461 117 E N -0.030 120.184 120.200 0.024 0.000 2.058 117 E HA -0.191 4.160 4.350 0.001 0.000 0.194 117 E C 2.263 178.884 176.600 0.035 0.000 0.997 117 E CA 2.155 58.569 56.400 0.023 0.000 0.801 117 E CB -0.710 29.001 29.700 0.018 0.000 0.746 117 E HN 0.614 nan 8.360 nan 0.000 0.450 118 T N 0.774 115.355 114.554 0.044 0.000 2.777 118 T HA -0.163 4.187 4.350 0.001 0.000 0.266 118 T C 1.775 176.537 174.700 0.104 0.000 1.040 118 T CA 1.351 63.489 62.100 0.064 0.000 1.141 118 T CB -0.218 68.684 68.868 0.056 0.000 0.868 118 T HN 0.200 nan 8.240 nan 0.000 0.444 119 Q N 0.289 120.161 119.800 0.119 0.000 2.061 119 Q HA -0.090 4.251 4.340 0.001 0.000 0.204 119 Q C 2.562 178.605 176.000 0.071 0.000 0.984 119 Q CA 1.299 57.202 55.803 0.166 0.000 0.846 119 Q CB -0.508 28.316 28.738 0.144 0.000 0.902 119 Q HN 0.322 nan 8.270 nan 0.000 0.421 120 V N 1.117 121.057 119.914 0.042 0.000 2.255 120 V HA -0.330 3.791 4.120 0.001 0.000 0.247 120 V C 2.307 178.414 176.094 0.022 0.000 1.051 120 V CA 1.979 64.290 62.300 0.018 0.000 1.018 120 V CB -1.102 30.728 31.823 0.011 0.000 0.641 120 V HN 0.457 nan 8.190 nan 0.000 0.445 121 A N -0.579 122.262 122.820 0.034 0.000 1.908 121 A HA -0.267 4.054 4.320 0.001 0.000 0.218 121 A C 2.175 179.784 177.584 0.042 0.000 1.181 121 A CA 2.115 54.171 52.037 0.032 0.000 0.627 121 A CB -0.478 18.543 19.000 0.035 0.000 0.818 121 A HN 0.662 nan 8.150 nan 0.000 0.445 122 E N -0.473 119.771 120.200 0.073 0.000 2.046 122 E HA -0.071 4.280 4.350 0.001 0.000 0.190 122 E C 2.015 178.651 176.600 0.060 0.000 0.982 122 E CA 1.095 57.552 56.400 0.095 0.000 0.800 122 E CB -0.221 29.598 29.700 0.199 0.000 0.756 122 E HN 0.601 nan 8.360 nan 0.000 0.449 123 L N 0.706 121.937 121.223 0.012 0.000 2.095 123 L HA -0.122 4.219 4.340 0.001 0.000 0.204 123 L C 2.302 179.176 176.870 0.006 0.000 1.080 123 L CA 0.474 55.304 54.840 -0.017 0.000 0.759 123 L CB -0.160 41.835 42.059 -0.106 0.000 0.914 123 L HN 0.180 nan 8.230 nan 0.000 0.439 124 I N -0.137 120.432 120.570 -0.002 0.000 2.353 124 I HA -0.088 4.083 4.170 0.001 0.000 0.248 124 I C 2.608 178.725 176.117 0.000 0.000 1.119 124 I CA 1.373 62.667 61.300 -0.008 0.000 1.417 124 I CB -1.937 36.054 38.000 -0.014 0.000 1.078 124 I HN 0.213 nan 8.210 nan 0.000 0.421 125 G N 1.565 110.372 108.800 0.010 0.000 2.480 125 G HA2 -0.303 3.657 3.960 0.001 0.000 0.216 125 G HA3 -0.303 3.657 3.960 0.001 0.000 0.216 125 G C 1.755 176.664 174.900 0.015 0.000 1.200 125 G CA 2.091 47.199 45.100 0.014 0.000 0.782 125 G HN 0.456 nan 8.290 nan 0.000 0.554 126 T N -0.738 113.831 114.554 0.025 0.000 2.708 126 T HA -0.107 4.243 4.350 0.001 0.000 0.266 126 T C 2.059 176.777 174.700 0.030 0.000 1.037 126 T CA 1.504 63.624 62.100 0.034 0.000 1.146 126 T CB -0.317 68.594 68.868 0.071 0.000 0.865 126 T HN 0.214 nan 8.240 nan 0.000 0.435 127 N N 1.277 119.992 118.700 0.025 0.000 2.446 127 N HA 0.274 5.015 4.740 0.001 0.000 0.179 127 N C 1.600 177.099 175.510 -0.018 0.000 1.054 127 N CA 1.083 54.131 53.050 -0.002 0.000 0.905 127 N CB 0.215 38.678 38.487 -0.040 0.000 0.973 127 N HN 0.681 nan 8.380 nan 0.000 0.448 128 A N -0.109 122.708 122.820 -0.004 0.000 1.786 128 A HA 0.294 4.615 4.320 0.001 0.000 0.208 128 A C 1.841 179.451 177.584 0.045 0.000 1.787 128 A CA -0.212 51.828 52.037 0.005 0.000 1.125 128 A CB -0.158 18.830 19.000 -0.020 0.000 1.082 128 A HN -0.003 nan 8.150 nan 0.000 0.534 129 I N 0.937 121.529 120.570 0.036 0.000 2.202 129 I HA -0.169 4.002 4.170 0.001 0.000 0.242 129 I C 2.905 179.103 176.117 0.135 0.000 1.091 129 I CA 1.225 62.573 61.300 0.079 0.000 1.368 129 I CB -0.270 37.751 38.000 0.035 0.000 1.058 129 I HN 0.359 nan 8.210 nan 0.000 0.410 130 A N 1.368 124.225 122.820 0.062 0.000 1.865 130 A HA -0.122 4.198 4.320 0.001 0.000 0.217 130 A C 0.122 177.718 177.584 0.019 0.000 1.191 130 A CA 1.783 53.835 52.037 0.026 0.000 0.623 130 A CB -1.996 16.991 19.000 -0.022 0.000 0.826 130 A HN 0.240 nan 8.150 nan 0.000 0.444 131 P HA -0.217 nan 4.420 nan 0.000 0.216 131 P C 1.484 178.809 177.300 0.042 0.000 1.154 131 P CA 1.472 64.578 63.100 0.009 0.000 0.865 131 P CB -0.187 31.521 31.700 0.013 0.000 0.789 132 F N 0.045 119.972 119.950 -0.037 0.000 2.075 132 F HA -0.174 4.354 4.527 0.002 0.000 0.297 132 F C 1.968 177.757 175.800 -0.019 0.000 1.113 132 F CA 1.557 59.541 58.000 -0.027 0.000 1.218 132 F CB -1.000 37.986 39.000 -0.022 0.000 0.984 132 F HN -0.254 nan 8.300 nan 0.000 0.472 133 L N -0.117 121.057 121.223 -0.081 0.000 2.056 133 L HA -0.213 4.128 4.340 0.001 0.000 0.207 133 L C 2.497 179.264 176.870 -0.172 0.000 1.078 133 L CA 1.102 55.832 54.840 -0.184 0.000 0.749 133 L CB -0.817 41.250 42.059 0.014 0.000 0.901 133 L HN 0.233 nan 8.230 nan 0.000 0.433 134 L N -0.855 120.309 121.223 -0.100 0.000 2.046 134 L HA -0.198 4.143 4.340 0.001 0.000 0.208 134 L C 2.637 179.476 176.870 -0.051 0.000 1.077 134 L CA 1.427 56.230 54.840 -0.062 0.000 0.747 134 L CB -0.863 41.158 42.059 -0.063 0.000 0.896 134 L HN 0.245 nan 8.230 nan 0.000 0.432 135 T N -0.522 113.958 114.554 -0.123 0.000 2.708 135 T HA -0.234 4.117 4.350 0.001 0.000 0.266 135 T C 1.955 176.588 174.700 -0.111 0.000 1.037 135 T CA 1.418 63.448 62.100 -0.116 0.000 1.146 135 T CB -0.174 68.607 68.868 -0.144 0.000 0.865 135 T HN 0.204 nan 8.240 nan 0.000 0.435 136 M N 0.910 120.328 119.600 -0.303 0.000 2.073 136 M HA -0.154 4.327 4.480 0.001 0.000 0.258 136 M C 2.653 178.869 176.300 -0.140 0.000 1.070 136 M CA 1.588 56.712 55.300 -0.293 0.000 1.103 136 M CB -0.390 31.938 32.600 -0.453 0.000 1.321 136 M HN 0.194 nan 8.290 nan 0.000 0.405 137 S N 0.049 115.692 115.700 -0.094 0.000 2.368 137 S HA -0.148 4.323 4.470 0.001 0.000 0.225 137 S C 1.543 176.157 174.600 0.025 0.000 1.030 137 S CA 1.212 59.387 58.200 -0.042 0.000 0.999 137 S CB -0.512 62.677 63.200 -0.019 0.000 0.844 137 S HN 0.437 nan 8.310 nan 0.000 0.459 138 F N 2.606 122.523 119.950 -0.054 0.000 2.065 138 F HA -0.231 4.296 4.527 0.001 0.000 0.298 138 F C 2.377 178.164 175.800 -0.021 0.000 1.112 138 F CA 1.435 59.438 58.000 0.006 0.000 1.212 138 F CB -0.723 38.270 39.000 -0.012 0.000 0.975 138 F HN 0.185 nan 8.300 nan 0.000 0.476 139 A N -0.466 122.424 122.820 0.117 0.000 1.902 139 A HA -0.268 4.053 4.320 0.001 0.000 0.217 139 A C 2.074 179.539 177.584 -0.198 0.000 1.181 139 A CA 1.832 53.831 52.037 -0.063 0.000 0.623 139 A CB -1.040 17.906 19.000 -0.090 0.000 0.818 139 A HN 0.555 nan 8.150 nan 0.000 0.443 140 Q N -0.697 119.001 119.800 -0.169 0.000 2.124 140 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 140 Q C 2.036 177.914 176.000 -0.203 0.000 0.977 140 Q CA 1.368 57.063 55.803 -0.181 0.000 0.850 140 Q CB -0.071 28.578 28.738 -0.148 0.000 0.901 140 Q HN 0.434 nan 8.270 nan 0.000 0.429 141 R N 0.164 120.525 120.500 -0.232 0.000 2.280 141 R HA 0.037 4.378 4.340 0.001 0.000 0.207 141 R C 0.401 176.555 176.300 -0.244 0.000 1.043 141 R CA 0.381 56.272 56.100 -0.349 0.000 1.006 141 R CB -0.102 29.910 30.300 -0.479 0.000 0.885 141 R HN 0.378 nan 8.270 nan 0.000 0.467 153 N N 1.069 119.795 118.700 0.044 0.000 2.790 153 N HA 0.402 5.143 4.740 0.001 0.000 0.256 153 N C -1.400 174.170 175.510 0.101 0.000 1.409 153 N CA -0.460 52.626 53.050 0.059 0.000 0.799 153 N CB 0.135 38.648 38.487 0.044 0.000 1.170 153 N HN 0.707 nan 8.380 nan 0.000 0.507 154 L N 1.476 122.773 121.223 0.123 0.000 2.305 154 L HA 0.560 4.901 4.340 0.001 0.000 0.281 154 L C 0.456 177.426 176.870 0.168 0.000 1.085 154 L CA -0.381 54.586 54.840 0.211 0.000 0.813 154 L CB 0.952 43.161 42.059 0.250 0.000 1.157 154 L HN 0.553 nan 8.230 nan 0.000 0.436 155 S N 3.207 118.984 115.700 0.128 0.000 2.588 155 S HA 0.738 5.209 4.470 0.001 0.000 0.269 155 S C -1.039 173.432 174.600 -0.215 0.000 1.157 155 S CA -0.916 57.269 58.200 -0.025 0.000 0.824 155 S CB 1.611 64.788 63.200 -0.039 0.000 1.126 155 S HN 0.404 nan 8.310 nan 0.000 0.464 156 I N 1.348 121.768 120.570 -0.249 0.000 2.509 156 I HA 0.608 4.779 4.170 0.001 0.000 0.293 156 I C -1.132 174.875 176.117 -0.185 0.000 1.020 156 I CA -1.150 59.960 61.300 -0.317 0.000 1.088 156 I CB 2.211 39.994 38.000 -0.362 0.000 1.267 156 I HN 0.506 nan 8.210 nan 0.000 0.430 157 V N 5.191 125.005 119.914 -0.167 0.000 2.444 157 V HA 0.384 4.505 4.120 0.001 0.000 0.294 157 V C -0.432 175.603 176.094 -0.098 0.000 1.022 157 V CA -0.804 61.429 62.300 -0.112 0.000 0.850 157 V CB 1.637 33.403 31.823 -0.095 0.000 0.992 157 V HN 0.625 nan 8.190 nan 0.000 0.426 158 N N 4.521 123.175 118.700 -0.078 0.000 2.426 158 N HA 0.388 5.129 4.740 0.001 0.000 0.275 158 N C -0.755 174.723 175.510 -0.053 0.000 1.019 158 N CA -0.590 52.422 53.050 -0.065 0.000 0.941 158 N CB 2.107 40.559 38.487 -0.058 0.000 1.123 158 N HN 0.413 nan 8.380 nan 0.000 0.486 159 L N 2.760 123.955 121.223 -0.046 0.000 2.407 159 L HA 0.191 4.532 4.340 0.001 0.000 0.282 159 L C 0.690 177.531 176.870 -0.048 0.000 1.110 159 L CA 0.017 54.832 54.840 -0.041 0.000 0.863 159 L CB -0.587 41.454 42.059 -0.031 0.000 1.207 159 L HN 0.549 nan 8.230 nan 0.000 0.454 160 C N 2.504 121.769 119.300 -0.058 0.000 2.108 160 C HA 0.538 4.998 4.460 0.001 0.000 0.348 160 C C 0.478 175.423 174.990 -0.076 0.000 2.883 160 C CA -0.527 58.444 59.018 -0.079 0.000 1.843 160 C CB 1.551 29.241 27.740 -0.084 0.000 2.291 160 C HN 0.755 nan 8.230 nan 0.000 0.353 161 D N -1.270 119.075 120.400 -0.091 0.000 2.764 161 D HA 0.390 5.031 4.640 0.001 0.000 0.227 161 D C 0.147 176.403 176.300 -0.074 0.000 1.347 161 D CA -0.163 53.795 54.000 -0.070 0.000 0.953 161 D CB 1.595 42.370 40.800 -0.041 0.000 1.476 161 D HN 0.539 nan 8.370 nan 0.000 0.585 162 A N 3.787 126.573 122.820 -0.056 0.000 2.121 162 A HA -0.080 4.240 4.320 0.001 0.000 0.218 162 A C 1.503 179.072 177.584 -0.026 0.000 1.154 162 A CA 0.921 52.933 52.037 -0.042 0.000 0.679 162 A CB -0.152 18.829 19.000 -0.032 0.000 0.795 162 A HN 0.550 nan 8.150 nan 0.000 0.458 163 M N -0.639 118.951 119.600 -0.017 0.000 2.475 163 M HA 0.157 4.638 4.480 0.001 0.000 0.261 163 M C 1.543 177.863 176.300 0.034 0.000 1.177 163 M CA 0.057 55.368 55.300 0.019 0.000 0.979 163 M CB -0.421 32.196 32.600 0.028 0.000 1.482 163 M HN 0.220 nan 8.290 nan 0.000 0.484 164 V N 1.337 121.239 119.914 -0.020 0.000 2.594 164 V HA -0.223 3.898 4.120 0.001 0.000 0.253 164 V C 1.297 177.446 176.094 0.091 0.000 1.069 164 V CA 2.007 64.278 62.300 -0.048 0.000 1.082 164 V CB -0.098 31.534 31.823 -0.317 0.000 0.680 164 V HN 0.369 nan 8.190 nan 0.000 0.469 165 D N -0.718 119.731 120.400 0.082 0.000 2.350 165 D HA 0.067 4.707 4.640 0.001 0.000 0.213 165 D C 0.798 177.164 176.300 0.108 0.000 1.031 165 D CA 0.359 54.438 54.000 0.132 0.000 0.861 165 D CB 0.258 41.117 40.800 0.098 0.000 0.926 165 D HN 0.549 nan 8.370 nan 0.000 0.520 166 Q N 1.043 120.903 119.800 0.100 0.000 2.928 166 Q HA 0.224 4.564 4.340 0.001 0.000 0.353 166 Q C -2.449 173.625 176.000 0.123 0.000 0.870 166 Q CA -1.325 54.540 55.803 0.104 0.000 0.963 166 Q CB 2.048 30.843 28.738 0.095 0.000 1.419 166 Q HN 0.071 nan 8.270 nan 0.000 0.396 167 P HA 0.095 nan 4.420 nan 0.000 0.274 167 P C -0.250 177.148 177.300 0.163 0.000 1.237 167 P CA -0.404 62.792 63.100 0.160 0.000 0.793 167 P CB 0.918 32.732 31.700 0.190 0.000 0.977 168 C N 2.169 121.546 119.300 0.129 0.000 2.642 168 C HA 0.155 4.616 4.460 0.001 0.000 0.420 168 C C 1.230 176.384 174.990 0.273 0.000 1.349 168 C CA -0.318 58.771 59.018 0.117 0.000 1.821 168 C CB -1.233 26.343 27.740 -0.273 0.000 2.637 168 C HN 0.597 nan 8.230 nan 0.000 0.605 169 M N 3.914 123.677 119.600 0.272 0.000 2.260 169 M HA 0.350 4.831 4.480 0.001 0.000 0.348 169 M C 0.963 177.462 176.300 0.331 0.000 1.342 169 M CA 1.294 56.745 55.300 0.251 0.000 1.040 169 M CB -0.501 32.208 32.600 0.182 0.000 1.810 169 M HN 1.243 nan 8.290 nan 0.000 0.453 170 A N 4.171 127.117 122.820 0.210 0.000 2.945 170 A HA -0.214 4.106 4.320 0.001 0.000 0.251 170 A C 0.124 177.698 177.584 -0.017 0.000 1.355 170 A CA 1.197 53.283 52.037 0.083 0.000 0.905 170 A CB -2.717 16.287 19.000 0.007 0.000 1.104 170 A HN 0.794 nan 8.150 nan 0.000 0.733 171 F N 0.467 120.441 119.950 0.040 0.000 2.963 171 F HA 0.310 4.837 4.527 -0.000 0.000 0.321 171 F C 1.687 177.549 175.800 0.103 0.000 1.234 171 F CA 0.656 58.684 58.000 0.046 0.000 1.296 171 F CB 0.335 39.380 39.000 0.075 0.000 0.981 171 F HN 0.185 nan 8.300 nan 0.000 0.507 172 S N 0.260 116.049 115.700 0.148 0.000 2.353 172 S HA -0.190 4.281 4.470 0.001 0.000 0.222 172 S C 2.249 176.904 174.600 0.092 0.000 1.035 172 S CA 1.422 59.687 58.200 0.110 0.000 1.025 172 S CB -0.240 62.991 63.200 0.051 0.000 0.902 172 S HN 0.454 nan 8.310 nan 0.000 0.440 173 L N -0.269 120.985 121.223 0.051 0.000 2.017 173 L HA -0.134 4.207 4.340 0.001 0.000 0.208 173 L C 2.365 179.270 176.870 0.058 0.000 1.073 173 L CA 1.639 56.493 54.840 0.023 0.000 0.745 173 L CB -0.609 41.434 42.059 -0.027 0.000 0.894 173 L HN 0.367 nan 8.230 nan 0.000 0.432 174 Y N 0.915 121.217 120.300 0.003 0.000 2.128 174 Y HA -0.340 4.211 4.550 0.001 0.000 0.284 174 Y C 2.519 178.493 175.900 0.124 0.000 1.154 174 Y CA 2.147 60.298 58.100 0.086 0.000 1.149 174 Y CB -0.463 38.135 38.460 0.230 0.000 0.976 174 Y HN 0.217 nan 8.280 nan 0.000 0.505 175 N N -0.246 118.512 118.700 0.097 0.000 2.120 175 N HA -0.211 4.530 4.740 0.001 0.000 0.188 175 N C 1.875 177.407 175.510 0.036 0.000 1.024 175 N CA 1.671 54.745 53.050 0.039 0.000 0.852 175 N CB -0.185 38.426 38.487 0.206 0.000 1.003 175 N HN 0.459 nan 8.380 nan 0.000 0.424 176 M N 0.248 119.869 119.600 0.035 0.000 2.108 176 M HA -0.108 4.373 4.480 0.001 0.000 0.261 176 M C 2.345 178.640 176.300 -0.008 0.000 1.066 176 M CA 1.791 57.103 55.300 0.020 0.000 1.107 176 M CB -0.584 32.014 32.600 -0.003 0.000 1.356 176 M HN 0.227 nan 8.290 nan 0.000 0.406 177 G N 0.461 109.219 108.800 -0.069 0.000 2.446 177 G HA2 -0.206 3.755 3.960 0.001 0.000 0.217 177 G HA3 -0.206 3.755 3.960 0.001 0.000 0.217 177 G C 1.648 176.467 174.900 -0.135 0.000 1.168 177 G CA 0.805 45.847 45.100 -0.097 0.000 0.771 177 G HN 0.240 nan 8.290 nan 0.000 0.551 178 K N 0.140 120.384 120.400 -0.260 0.000 2.097 178 K HA -0.029 4.292 4.320 0.001 0.000 0.205 178 K C 2.080 178.578 176.600 -0.170 0.000 1.050 178 K CA 0.689 56.817 56.287 -0.265 0.000 0.938 178 K CB -0.606 31.640 32.500 -0.423 0.000 0.718 178 K HN 0.414 nan 8.250 nan 0.000 0.442 179 H N 0.500 119.497 119.070 -0.122 0.000 2.353 179 H HA -0.033 4.525 4.556 0.002 0.000 0.300 179 H C 1.895 177.187 175.328 -0.061 0.000 1.090 179 H CA 1.590 57.595 56.048 -0.073 0.000 1.327 179 H CB 0.149 29.879 29.762 -0.054 0.000 1.383 179 H HN 0.188 nan 8.280 nan 0.000 0.508 180 A N 0.926 123.781 122.820 0.058 0.000 1.933 180 A HA -0.145 4.176 4.320 0.001 0.000 0.218 180 A C 2.477 180.058 177.584 -0.006 0.000 1.175 180 A CA 1.165 53.209 52.037 0.011 0.000 0.628 180 A CB -0.696 18.294 19.000 -0.017 0.000 0.814 180 A HN 0.289 nan 8.150 nan 0.000 0.444 181 L N -0.127 121.078 121.223 -0.030 0.000 2.083 181 L HA -0.104 4.237 4.340 0.001 0.000 0.209 181 L C 2.411 179.260 176.870 -0.034 0.000 1.083 181 L CA 1.646 56.465 54.840 -0.035 0.000 0.752 181 L CB -0.461 41.560 42.059 -0.064 0.000 0.899 181 L HN 0.179 nan 8.230 nan 0.000 0.433 182 V N -0.285 119.599 119.914 -0.049 0.000 2.295 182 V HA -0.222 3.898 4.120 0.001 0.000 0.246 182 V C 2.600 178.689 176.094 -0.008 0.000 1.049 182 V CA 1.836 64.110 62.300 -0.043 0.000 1.024 182 V CB -1.649 30.131 31.823 -0.072 0.000 0.648 182 V HN 0.593 nan 8.190 nan 0.000 0.447 183 G N -0.099 108.708 108.800 0.011 0.000 2.440 183 G HA2 -0.266 3.695 3.960 0.001 0.000 0.218 183 G HA3 -0.266 3.695 3.960 0.001 0.000 0.218 183 G C 1.596 176.509 174.900 0.022 0.000 1.154 183 G CA 1.206 46.317 45.100 0.018 0.000 0.767 183 G HN 0.446 nan 8.290 nan 0.000 0.552 184 L N 1.073 122.312 121.223 0.027 0.000 2.017 184 L HA -0.025 4.315 4.340 0.001 0.000 0.208 184 L C 2.881 179.771 176.870 0.034 0.000 1.073 184 L CA 2.730 57.603 54.840 0.056 0.000 0.745 184 L CB -1.106 41.000 42.059 0.079 0.000 0.894 184 L HN 0.192 nan 8.230 nan 0.000 0.432 185 T N -0.521 114.038 114.554 0.007 0.000 2.665 185 T HA -0.262 4.088 4.350 0.001 0.000 0.268 185 T C 1.813 176.513 174.700 -0.001 0.000 1.035 185 T CA 2.061 64.156 62.100 -0.008 0.000 1.151 185 T CB -0.272 68.582 68.868 -0.023 0.000 0.862 185 T HN 0.510 nan 8.240 nan 0.000 0.438 186 Q N 0.556 120.359 119.800 0.005 0.000 2.016 186 Q HA -0.034 4.306 4.340 0.001 0.000 0.200 186 Q C 2.854 178.865 176.000 0.018 0.000 0.978 186 Q CA 1.479 57.286 55.803 0.007 0.000 0.833 186 Q CB -0.227 28.517 28.738 0.009 0.000 0.895 186 Q HN 0.366 nan 8.270 nan 0.000 0.427 187 S N 0.715 116.433 115.700 0.030 0.000 2.370 187 S HA -0.187 4.283 4.470 0.001 0.000 0.226 187 S C 2.035 176.667 174.600 0.054 0.000 1.033 187 S CA 1.157 59.384 58.200 0.044 0.000 1.011 187 S CB -0.324 62.910 63.200 0.058 0.000 0.852 187 S HN 0.500 nan 8.310 nan 0.000 0.457 188 A N 1.362 124.214 122.820 0.053 0.000 1.929 188 A HA 0.233 4.553 4.320 0.001 0.000 0.216 188 A C 2.336 179.943 177.584 0.038 0.000 1.176 188 A CA 1.512 53.578 52.037 0.048 0.000 0.628 188 A CB -1.030 17.988 19.000 0.030 0.000 0.816 188 A HN 0.494 nan 8.150 nan 0.000 0.444 189 A N -0.121 122.711 122.820 0.019 0.000 1.865 189 A HA -0.121 4.200 4.320 0.001 0.000 0.217 189 A C 2.148 179.742 177.584 0.015 0.000 1.191 189 A CA 1.861 53.903 52.037 0.007 0.000 0.623 189 A CB -0.779 18.214 19.000 -0.012 0.000 0.826 189 A HN 0.687 nan 8.150 nan 0.000 0.444 190 L N -0.195 121.039 121.223 0.018 0.000 1.989 190 L HA -0.197 4.143 4.340 0.001 0.000 0.211 190 L C 2.367 179.263 176.870 0.043 0.000 1.071 190 L CA 2.818 57.669 54.840 0.020 0.000 0.749 190 L CB -0.551 41.521 42.059 0.021 0.000 0.890 190 L HN 0.613 nan 8.230 nan 0.000 0.431 191 E N -1.076 119.165 120.200 0.069 0.000 2.158 191 E HA -0.125 4.225 4.350 0.001 0.000 0.191 191 E C 2.040 178.758 176.600 0.196 0.000 0.982 191 E CA 0.762 57.229 56.400 0.112 0.000 0.823 191 E CB -0.019 29.745 29.700 0.106 0.000 0.766 191 E HN 0.574 nan 8.360 nan 0.000 0.468 192 L N -0.093 121.235 121.223 0.174 0.000 2.567 192 L HA 0.207 4.548 4.340 0.001 0.000 0.225 192 L C 2.345 179.358 176.870 0.239 0.000 1.119 192 L CA 0.256 55.264 54.840 0.280 0.000 0.871 192 L CB -0.050 42.106 42.059 0.163 0.000 1.036 192 L HN 0.131 nan 8.230 nan 0.000 0.459 193 A N 1.602 124.486 122.820 0.106 0.000 1.903 193 A HA -0.161 4.160 4.320 0.001 0.000 0.219 193 A C -0.046 177.532 177.584 -0.010 0.000 1.191 193 A CA 1.790 53.846 52.037 0.031 0.000 0.638 193 A CB -1.758 17.231 19.000 -0.017 0.000 0.823 193 A HN 0.282 nan 8.150 nan 0.000 0.451 194 P HA -0.128 nan 4.420 nan 0.000 0.221 194 P C 0.294 177.373 177.300 -0.369 0.000 1.145 194 P CA 1.001 63.936 63.100 -0.275 0.000 0.795 194 P CB -0.175 31.259 31.700 -0.443 0.000 0.775 195 Y N -2.071 118.238 120.300 0.015 0.000 2.457 195 Y HA 0.363 4.914 4.550 0.001 0.000 0.263 195 Y C 1.875 177.791 175.900 0.027 0.000 1.164 195 Y CA 0.305 58.417 58.100 0.020 0.000 1.274 195 Y CB -0.469 38.006 38.460 0.025 0.000 1.097 195 Y HN -0.043 nan 8.280 nan 0.000 0.523 196 G N 1.089 109.958 108.800 0.115 0.000 2.148 196 G HA2 -0.316 3.644 3.960 0.001 0.000 0.254 196 G HA3 -0.316 3.644 3.960 0.001 0.000 0.254 196 G C 0.000 174.967 174.900 0.111 0.000 0.981 196 G CA 0.093 45.244 45.100 0.086 0.000 0.670 196 G HN 0.360 nan 8.290 nan 0.000 0.528 197 I N 1.162 121.825 120.570 0.155 0.000 2.312 197 I HA 0.355 4.525 4.170 0.001 0.000 0.291 197 I C 1.003 177.171 176.117 0.085 0.000 1.031 197 I CA -0.613 60.784 61.300 0.162 0.000 1.293 197 I CB 0.781 38.925 38.000 0.239 0.000 1.403 197 I HN 0.027 nan 8.210 nan 0.000 0.484 198 R N 4.966 125.491 120.500 0.042 0.000 2.404 198 R HA 0.666 5.006 4.340 0.001 0.000 0.291 198 R C -1.048 175.232 176.300 -0.033 0.000 1.025 198 R CA -0.681 55.414 56.100 -0.008 0.000 0.991 198 R CB 1.760 32.042 30.300 -0.031 0.000 1.053 198 R HN 0.347 nan 8.270 nan 0.000 0.479 199 V N 3.446 123.336 119.914 -0.041 0.000 2.482 199 V HA 0.381 4.501 4.120 0.001 0.000 0.295 199 V C -0.500 175.563 176.094 -0.051 0.000 1.026 199 V CA -0.898 61.368 62.300 -0.057 0.000 0.856 199 V CB 1.493 33.291 31.823 -0.043 0.000 1.001 199 V HN 0.795 nan 8.190 nan 0.000 0.424 200 N N 2.087 120.751 118.700 -0.060 0.000 2.697 200 N HA 0.781 5.521 4.740 0.001 0.000 0.272 200 N C -0.355 175.129 175.510 -0.044 0.000 1.381 200 N CA -0.367 52.656 53.050 -0.044 0.000 0.797 200 N CB 2.832 41.295 38.487 -0.040 0.000 1.523 200 N HN 0.813 nan 8.380 nan 0.000 0.518 201 G N -0.593 108.190 108.800 -0.028 0.000 2.619 201 G HA2 0.602 4.563 3.960 0.001 0.000 0.296 201 G HA3 0.602 4.563 3.960 0.001 0.000 0.296 201 G C -1.466 173.424 174.900 -0.017 0.000 1.334 201 G CA -0.315 44.766 45.100 -0.032 0.000 0.934 201 G HN 0.250 nan 8.290 nan 0.000 0.476 202 V N 0.396 120.295 119.914 -0.024 0.000 2.487 202 V HA 0.713 4.833 4.120 0.001 0.000 0.298 202 V C 0.066 176.141 176.094 -0.032 0.000 1.028 202 V CA -0.686 61.604 62.300 -0.017 0.000 0.860 202 V CB 1.606 33.422 31.823 -0.011 0.000 0.991 202 V HN 1.183 nan 8.190 nan 0.000 0.427 203 A N 7.280 130.080 122.820 -0.033 0.000 2.399 203 A HA 0.825 5.146 4.320 0.001 0.000 0.327 203 A C -2.787 174.769 177.584 -0.047 0.000 1.367 203 A CA -1.637 50.372 52.037 -0.046 0.000 0.842 203 A CB 0.623 19.593 19.000 -0.049 0.000 1.142 203 A HN 0.588 nan 8.150 nan 0.000 0.495 204 P HA 0.262 nan 4.420 nan 0.000 0.272 204 P C 1.013 178.266 177.300 -0.079 0.000 1.223 204 P CA 0.234 63.293 63.100 -0.069 0.000 0.784 204 P CB 1.270 32.917 31.700 -0.088 0.000 0.923 205 G N 0.810 109.565 108.800 -0.075 0.000 2.618 205 G HA2 0.168 4.129 3.960 0.001 0.000 0.222 205 G HA3 0.168 4.129 3.960 0.001 0.000 0.222 205 G C -0.495 174.318 174.900 -0.146 0.000 1.520 205 G CA 0.165 45.218 45.100 -0.079 0.000 0.930 205 G HN 0.436 nan 8.290 nan 0.000 0.547 206 V N 0.652 120.489 119.914 -0.127 0.000 2.448 206 V HA 0.606 4.727 4.120 0.001 0.000 0.295 206 V C 0.198 176.217 176.094 -0.125 0.000 1.025 206 V CA -0.306 61.883 62.300 -0.185 0.000 0.859 206 V CB 1.221 32.944 31.823 -0.166 0.000 0.988 206 V HN 0.545 nan 8.190 nan 0.000 0.431 207 S N 4.234 119.845 115.700 -0.148 0.000 3.986 207 S HA 0.569 5.040 4.470 0.001 0.000 0.228 207 S C -0.070 174.468 174.600 -0.103 0.000 1.044 207 S CA -0.662 57.476 58.200 -0.103 0.000 1.556 207 S CB 0.472 63.614 63.200 -0.096 0.000 1.056 207 S HN 0.540 nan 8.310 nan 0.000 0.715 208 L N 2.840 124.010 121.223 -0.088 0.000 2.700 208 L HA 0.096 4.437 4.340 0.001 0.000 0.272 208 L C -0.387 176.421 176.870 -0.103 0.000 1.176 208 L CA 0.006 54.802 54.840 -0.074 0.000 0.961 208 L CB -0.619 41.407 42.059 -0.055 0.000 1.249 208 L HN 0.470 nan 8.230 nan 0.000 0.487 209 L N 6.109 127.280 121.223 -0.087 0.000 2.452 209 L HA 0.218 4.558 4.340 0.001 0.000 0.267 209 L C -1.689 175.147 176.870 -0.057 0.000 1.188 209 L CA -1.638 53.141 54.840 -0.102 0.000 0.821 209 L CB 0.177 42.199 42.059 -0.061 0.000 1.102 209 L HN 0.396 nan 8.230 nan 0.000 0.470 210 P HA -0.053 nan 4.420 nan 0.000 0.265 210 P C 0.757 178.078 177.300 0.035 0.000 1.187 210 P CA -0.156 62.960 63.100 0.028 0.000 0.766 210 P CB 0.567 32.332 31.700 0.108 0.000 0.820 211 V N 2.651 122.587 119.914 0.038 0.000 2.407 211 V HA -0.268 3.852 4.120 0.001 0.000 0.248 211 V C 2.200 178.318 176.094 0.039 0.000 1.055 211 V CA 2.621 64.941 62.300 0.032 0.000 1.049 211 V CB -1.360 30.480 31.823 0.028 0.000 0.662 211 V HN 0.705 nan 8.190 nan 0.000 0.455 212 A N -1.172 121.679 122.820 0.052 0.000 2.119 212 A HA 0.042 4.363 4.320 0.001 0.000 0.217 212 A C 1.453 179.073 177.584 0.060 0.000 1.153 212 A CA 0.414 52.482 52.037 0.052 0.000 0.692 212 A CB -0.347 18.687 19.000 0.056 0.000 0.799 212 A HN 0.509 nan 8.150 nan 0.000 0.458 213 M N 1.163 120.805 119.600 0.070 0.000 2.238 213 M HA 0.323 4.803 4.480 0.001 0.000 0.350 213 M C 0.681 177.023 176.300 0.069 0.000 1.321 213 M CA -0.028 55.322 55.300 0.083 0.000 1.097 213 M CB 0.434 33.091 32.600 0.094 0.000 1.713 213 M HN 0.295 nan 8.290 nan 0.000 0.455 214 G N 3.162 112.005 108.800 0.072 0.000 2.527 214 G HA2 0.060 4.021 3.960 0.001 0.000 0.248 214 G HA3 0.060 4.021 3.960 0.001 0.000 0.248 214 G C 0.272 175.210 174.900 0.063 0.000 1.231 214 G CA -0.435 44.699 45.100 0.058 0.000 0.838 214 G HN 0.990 nan 8.290 nan 0.000 0.570 215 E N 0.011 120.240 120.200 0.048 0.000 2.160 215 E HA -0.164 4.187 4.350 0.001 0.000 0.195 215 E C 2.080 178.710 176.600 0.050 0.000 0.991 215 E CA 1.460 57.887 56.400 0.046 0.000 0.810 215 E CB 0.101 29.820 29.700 0.032 0.000 0.742 215 E HN 0.766 nan 8.360 nan 0.000 0.466 216 E N -0.019 120.208 120.200 0.045 0.000 2.051 216 E HA -0.212 4.139 4.350 0.001 0.000 0.192 216 E C 1.764 178.394 176.600 0.051 0.000 0.991 216 E CA 1.111 57.534 56.400 0.037 0.000 0.799 216 E CB 0.168 29.884 29.700 0.027 0.000 0.748 216 E HN 0.189 nan 8.360 nan 0.000 0.449 217 E N 0.704 120.952 120.200 0.079 0.000 2.106 217 E HA -0.159 4.192 4.350 0.001 0.000 0.192 217 E C 1.959 178.692 176.600 0.222 0.000 0.984 217 E CA 0.799 57.276 56.400 0.128 0.000 0.806 217 E CB -0.100 29.701 29.700 0.167 0.000 0.750 217 E HN 0.279 nan 8.360 nan 0.000 0.458 218 K N 0.771 121.281 120.400 0.184 0.000 2.026 218 K HA -0.148 4.173 4.320 0.001 0.000 0.208 218 K C 1.769 178.468 176.600 0.165 0.000 1.048 218 K CA 1.345 57.745 56.287 0.189 0.000 0.929 218 K CB -0.080 32.483 32.500 0.104 0.000 0.713 218 K HN 0.010 nan 8.250 nan 0.000 0.439 219 D N 0.744 121.202 120.400 0.097 0.000 2.178 219 D HA -0.155 4.486 4.640 0.001 0.000 0.201 219 D C 1.743 178.067 176.300 0.040 0.000 0.980 219 D CA 0.999 55.035 54.000 0.060 0.000 0.842 219 D CB -0.015 40.805 40.800 0.033 0.000 0.948 219 D HN 0.162 nan 8.370 nan 0.000 0.472 220 K N -0.450 119.958 120.400 0.014 0.000 2.057 220 K HA -0.162 4.158 4.320 0.001 0.000 0.207 220 K C 2.106 178.621 176.600 -0.143 0.000 1.049 220 K CA 1.069 57.295 56.287 -0.102 0.000 0.931 220 K CB -0.197 32.193 32.500 -0.184 0.000 0.714 220 K HN 0.188 nan 8.250 nan 0.000 0.440 221 W N 1.021 122.317 121.300 -0.008 0.000 2.409 221 W HA -0.008 4.651 4.660 -0.000 0.000 0.299 221 W C 2.437 178.944 176.519 -0.019 0.000 1.203 221 W CA 0.703 58.039 57.345 -0.015 0.000 1.298 221 W CB -0.035 29.415 29.460 -0.017 0.000 1.127 221 W HN 0.057 nan 8.180 nan 0.000 0.528 222 R N 0.266 120.892 120.500 0.211 0.000 2.091 222 R HA -0.145 4.195 4.340 0.001 0.000 0.238 222 R C 2.070 178.408 176.300 0.063 0.000 1.136 222 R CA 1.467 57.635 56.100 0.113 0.000 0.959 222 R CB -0.571 29.776 30.300 0.078 0.000 0.856 222 R HN 0.183 nan 8.270 nan 0.000 0.437 223 R N 0.737 121.256 120.500 0.033 0.000 2.249 223 R HA -0.127 4.214 4.340 0.001 0.000 0.230 223 R C 1.773 178.064 176.300 -0.014 0.000 1.121 223 R CA 1.181 57.280 56.100 -0.003 0.000 0.997 223 R CB -0.012 30.271 30.300 -0.029 0.000 0.867 223 R HN 0.240 nan 8.270 nan 0.000 0.465 224 K N -0.042 120.358 120.400 0.000 0.000 2.365 224 K HA 0.066 4.387 4.320 0.001 0.000 0.197 224 K C 0.207 176.818 176.600 0.018 0.000 1.042 224 K CA 0.273 56.555 56.287 -0.009 0.000 0.987 224 K CB 0.568 33.068 32.500 0.000 0.000 0.779 224 K HN -0.081 nan 8.250 nan 0.000 0.484 225 V N 3.463 123.400 119.914 0.038 0.000 2.427 225 V HA 0.042 4.163 4.120 0.001 0.000 0.268 225 V C -1.709 174.390 176.094 0.009 0.000 1.046 225 V CA -1.231 61.087 62.300 0.031 0.000 0.970 225 V CB 1.018 32.864 31.823 0.039 0.000 1.001 225 V HN 0.019 nan 8.190 nan 0.000 0.476 226 P HA -0.115 nan 4.420 nan 0.000 0.215 226 P C 0.636 177.933 177.300 -0.004 0.000 1.157 226 P CA 0.628 63.724 63.100 -0.007 0.000 0.868 226 P CB 0.184 31.878 31.700 -0.009 0.000 0.788 227 L N -0.210 121.012 121.223 -0.002 0.000 2.404 227 L HA 0.422 4.763 4.340 0.001 0.000 0.277 227 L C 1.112 177.981 176.870 -0.002 0.000 1.184 227 L CA 0.521 55.359 54.840 -0.004 0.000 1.013 227 L CB -1.275 40.780 42.059 -0.006 0.000 1.318 227 L HN 0.315 nan 8.230 nan 0.000 0.435 228 G N 2.782 111.581 108.800 -0.001 0.000 2.176 228 G HA2 -0.322 3.639 3.960 0.001 0.000 0.232 228 G HA3 -0.322 3.639 3.960 0.001 0.000 0.232 228 G C 0.661 175.563 174.900 0.004 0.000 0.986 228 G CA -0.016 45.084 45.100 -0.000 0.000 0.643 228 G HN 0.572 nan 8.290 nan 0.000 0.522 229 R N -0.858 119.646 120.500 0.006 0.000 3.333 229 R HA -0.193 4.148 4.340 0.001 0.000 0.256 229 R C 0.727 177.038 176.300 0.019 0.000 1.010 229 R CA 2.012 58.119 56.100 0.011 0.000 0.680 229 R CB -1.614 28.689 30.300 0.006 0.000 1.102 229 R HN 1.262 nan 8.270 nan 0.000 0.440 230 R N -0.928 119.584 120.500 0.020 0.000 2.710 230 R HA 0.392 4.733 4.340 0.001 0.000 0.270 230 R C -0.691 175.620 176.300 0.018 0.000 1.021 230 R CA -1.185 54.927 56.100 0.020 0.000 0.889 230 R CB 1.223 31.529 30.300 0.010 0.000 1.243 230 R HN 0.083 nan 8.270 nan 0.000 0.464 231 E N 1.889 122.098 120.200 0.014 0.000 2.374 231 E HA 0.348 4.699 4.350 0.001 0.000 0.260 231 E C -0.511 176.080 176.600 -0.014 0.000 1.101 231 E CA -0.455 55.943 56.400 -0.003 0.000 0.907 231 E CB 1.016 30.707 29.700 -0.015 0.000 1.014 231 E HN 0.649 nan 8.360 nan 0.000 0.427 232 A N 1.971 124.775 122.820 -0.026 0.000 2.425 232 A HA 0.266 4.587 4.320 0.001 0.000 0.249 232 A C 0.513 178.081 177.584 -0.028 0.000 1.084 232 A CA 0.019 52.039 52.037 -0.027 0.000 0.781 232 A CB 0.013 18.992 19.000 -0.035 0.000 1.019 232 A HN 0.733 nan 8.150 nan 0.000 0.490 233 S N 1.472 117.159 115.700 -0.021 0.000 2.593 233 S HA 0.403 4.873 4.470 0.001 0.000 0.269 233 S C 1.275 175.861 174.600 -0.024 0.000 1.334 233 S CA -0.117 58.071 58.200 -0.020 0.000 1.015 233 S CB 1.063 64.255 63.200 -0.014 0.000 0.912 233 S HN 1.633 nan 8.310 nan 0.000 0.541 234 A N 1.336 124.142 122.820 -0.023 0.000 1.978 234 A HA -0.068 4.252 4.320 0.001 0.000 0.220 234 A C 1.974 179.548 177.584 -0.017 0.000 1.170 234 A CA 1.745 53.768 52.037 -0.023 0.000 0.636 234 A CB -1.056 17.932 19.000 -0.021 0.000 0.810 234 A HN 0.893 nan 8.150 nan 0.000 0.448 235 E N 0.008 120.201 120.200 -0.012 0.000 2.110 235 E HA -0.178 4.173 4.350 0.001 0.000 0.193 235 E C 2.161 178.757 176.600 -0.007 0.000 0.988 235 E CA 1.460 57.856 56.400 -0.006 0.000 0.804 235 E CB -0.322 29.376 29.700 -0.003 0.000 0.745 235 E HN 0.763 nan 8.360 nan 0.000 0.458 236 Q N -0.172 119.621 119.800 -0.011 0.000 2.084 236 Q HA -0.143 4.198 4.340 0.001 0.000 0.202 236 Q C 1.964 177.956 176.000 -0.014 0.000 0.978 236 Q CA 1.004 56.799 55.803 -0.013 0.000 0.844 236 Q CB -0.084 28.644 28.738 -0.017 0.000 0.898 236 Q HN 0.278 nan 8.270 nan 0.000 0.426 237 I N 0.658 121.217 120.570 -0.018 0.000 2.179 237 I HA -0.235 3.936 4.170 0.001 0.000 0.242 237 I C 2.363 178.474 176.117 -0.010 0.000 1.088 237 I CA 1.405 62.693 61.300 -0.019 0.000 1.357 237 I CB -1.649 36.333 38.000 -0.030 0.000 1.051 237 I HN 0.131 nan 8.210 nan 0.000 0.409 238 A N 0.602 123.416 122.820 -0.009 0.000 1.940 238 A HA -0.226 4.095 4.320 0.001 0.000 0.219 238 A C 2.008 179.597 177.584 0.009 0.000 1.176 238 A CA 1.881 53.914 52.037 -0.006 0.000 0.631 238 A CB -0.631 18.366 19.000 -0.006 0.000 0.814 238 A HN 0.363 nan 8.150 nan 0.000 0.446 239 D N 0.120 120.528 120.400 0.014 0.000 2.133 239 D HA -0.128 4.513 4.640 0.001 0.000 0.195 239 D C 2.225 178.562 176.300 0.062 0.000 0.997 239 D CA 1.670 55.688 54.000 0.030 0.000 0.840 239 D CB -0.375 40.433 40.800 0.013 0.000 0.947 239 D HN 0.444 nan 8.370 nan 0.000 0.452 240 A N 0.451 123.300 122.820 0.049 0.000 1.930 240 A HA -0.100 4.220 4.320 0.001 0.000 0.217 240 A C 2.552 180.205 177.584 0.116 0.000 1.175 240 A CA 1.020 53.111 52.037 0.090 0.000 0.627 240 A CB -0.583 18.444 19.000 0.046 0.000 0.815 240 A HN 0.145 nan 8.150 nan 0.000 0.443 241 V N 0.744 120.686 119.914 0.047 0.000 2.295 241 V HA -0.286 3.835 4.120 0.001 0.000 0.246 241 V C 2.532 178.627 176.094 0.001 0.000 1.049 241 V CA 2.128 64.432 62.300 0.006 0.000 1.024 241 V CB -0.970 30.835 31.823 -0.031 0.000 0.648 241 V HN 0.794 nan 8.190 nan 0.000 0.447 242 I N -1.388 119.196 120.570 0.022 0.000 2.493 242 I HA -0.159 4.011 4.170 0.001 0.000 0.254 242 I C 2.238 178.396 176.117 0.068 0.000 1.160 242 I CA 1.562 62.873 61.300 0.018 0.000 1.445 242 I CB -0.767 37.248 38.000 0.024 0.000 1.086 242 I HN 0.206 nan 8.210 nan 0.000 0.433 243 F N 1.788 121.732 119.950 -0.009 0.000 2.095 243 F HA -0.155 4.373 4.527 0.001 0.000 0.298 243 F C 1.999 177.801 175.800 0.004 0.000 1.104 243 F CA 1.921 59.923 58.000 0.002 0.000 1.232 243 F CB -0.517 38.483 39.000 0.000 0.000 0.987 243 F HN 0.046 nan 8.300 nan 0.000 0.475 244 L N 0.187 121.298 121.223 -0.187 0.000 2.131 244 L HA -0.178 4.163 4.340 0.001 0.000 0.210 244 L C 2.490 179.224 176.870 -0.228 0.000 1.092 244 L CA 1.346 56.020 54.840 -0.277 0.000 0.759 244 L CB -0.765 41.249 42.059 -0.074 0.000 0.903 244 L HN 0.324 nan 8.230 nan 0.000 0.435 245 V N -3.721 116.106 119.914 -0.145 0.000 2.951 245 V HA 0.019 4.140 4.120 0.001 0.000 0.255 245 V C 1.509 177.573 176.094 -0.051 0.000 1.088 245 V CA 0.436 62.682 62.300 -0.091 0.000 1.109 245 V CB -0.679 31.080 31.823 -0.105 0.000 0.724 245 V HN 0.418 nan 8.190 nan 0.000 0.471 246 S N 0.886 116.528 115.700 -0.097 0.000 2.608 246 S HA 0.460 4.931 4.470 0.001 0.000 0.261 246 S C 1.470 176.018 174.600 -0.087 0.000 1.314 246 S CA 0.187 58.357 58.200 -0.051 0.000 0.992 246 S CB 0.895 64.076 63.200 -0.030 0.000 0.935 246 S HN 0.690 nan 8.310 nan 0.000 0.564 247 G N 0.322 109.103 108.800 -0.032 0.000 2.535 247 G HA2 -0.069 3.892 3.960 0.001 0.000 0.218 247 G HA3 -0.069 3.892 3.960 0.001 0.000 0.218 247 G C 1.079 175.958 174.900 -0.035 0.000 1.122 247 G CA 0.472 45.556 45.100 -0.026 0.000 0.769 247 G HN 0.710 nan 8.290 nan 0.000 0.549 248 S N 0.015 115.682 115.700 -0.056 0.000 2.607 248 S HA 0.328 4.799 4.470 0.001 0.000 0.224 248 S C 1.659 176.169 174.600 -0.150 0.000 0.969 248 S CA 0.508 58.704 58.200 -0.006 0.000 0.927 248 S CB 0.267 63.568 63.200 0.170 0.000 0.772 248 S HN 0.546 nan 8.310 nan 0.000 0.533 249 A N 0.290 122.921 122.820 -0.314 0.000 2.610 249 A HA 0.311 4.632 4.320 0.001 0.000 0.291 249 A C 1.277 178.780 177.584 -0.135 0.000 1.116 249 A CA -0.378 51.431 52.037 -0.379 0.000 0.963 249 A CB 0.115 18.666 19.000 -0.747 0.000 1.220 249 A HN 0.285 nan 8.150 nan 0.000 0.530 250 Q N -1.409 118.366 119.800 -0.041 0.000 2.364 250 Q HA -0.126 4.215 4.340 0.001 0.000 0.207 250 Q C 0.762 176.818 176.000 0.092 0.000 0.970 250 Q CA 1.189 57.004 55.803 0.018 0.000 0.888 250 Q CB -0.071 28.689 28.738 0.036 0.000 0.951 250 Q HN 0.824 nan 8.270 nan 0.000 0.469 251 Y N -0.063 120.219 120.300 -0.029 0.000 2.458 251 Y HA 0.246 4.796 4.550 0.001 0.000 0.256 251 Y C 0.200 176.096 175.900 -0.007 0.000 1.159 251 Y CA -0.333 57.761 58.100 -0.009 0.000 1.261 251 Y CB 0.725 39.188 38.460 0.004 0.000 1.119 251 Y HN -0.117 nan 8.280 nan 0.000 0.524 252 I N 1.036 121.614 120.570 0.012 0.000 2.312 252 I HA 0.235 4.406 4.170 0.001 0.000 0.291 252 I C 0.093 176.169 176.117 -0.070 0.000 1.031 252 I CA -0.031 61.257 61.300 -0.020 0.000 1.293 252 I CB 1.068 39.069 38.000 0.003 0.000 1.403 252 I HN -0.072 nan 8.210 nan 0.000 0.484 253 T N 3.649 118.151 114.554 -0.087 0.000 2.956 253 T HA 0.549 4.900 4.350 0.001 0.000 0.312 253 T C 0.420 175.089 174.700 -0.052 0.000 1.151 253 T CA 0.301 62.359 62.100 -0.071 0.000 1.024 253 T CB 1.498 70.317 68.868 -0.083 0.000 1.140 253 T HN 0.930 nan 8.240 nan 0.000 0.473 254 G N 2.404 111.183 108.800 -0.035 0.000 2.148 254 G HA2 -0.204 3.757 3.960 0.001 0.000 0.254 254 G HA3 -0.204 3.757 3.960 0.001 0.000 0.254 254 G C 0.104 174.997 174.900 -0.012 0.000 0.981 254 G CA 0.384 45.471 45.100 -0.022 0.000 0.670 254 G HN 0.967 nan 8.290 nan 0.000 0.528 255 S N -0.228 115.468 115.700 -0.007 0.000 2.525 255 S HA 0.746 5.217 4.470 0.001 0.000 0.290 255 S C 0.171 174.776 174.600 0.008 0.000 1.152 255 S CA -0.440 57.766 58.200 0.010 0.000 1.072 255 S CB 1.664 64.885 63.200 0.035 0.000 1.027 255 S HN 0.372 nan 8.310 nan 0.000 0.500 256 I N 3.198 123.772 120.570 0.006 0.000 2.410 256 I HA 0.382 4.552 4.170 0.001 0.000 0.286 256 I C -0.769 175.353 176.117 0.008 0.000 1.009 256 I CA -0.424 60.875 61.300 -0.002 0.000 1.111 256 I CB 1.195 39.182 38.000 -0.022 0.000 1.262 256 I HN 0.451 nan 8.210 nan 0.000 0.443 257 I N 6.669 127.250 120.570 0.019 0.000 2.312 257 I HA 0.227 4.397 4.170 0.001 0.000 0.291 257 I C 0.357 176.474 176.117 -0.001 0.000 1.031 257 I CA -0.625 60.688 61.300 0.021 0.000 1.293 257 I CB 0.541 38.572 38.000 0.051 0.000 1.403 257 I HN 0.442 nan 8.210 nan 0.000 0.484 258 K N 5.143 125.538 120.400 -0.009 0.000 2.350 258 K HA 0.306 4.627 4.320 0.001 0.000 0.279 258 K C -0.589 175.999 176.600 -0.019 0.000 1.027 258 K CA -0.142 56.135 56.287 -0.017 0.000 0.969 258 K CB 1.269 33.760 32.500 -0.016 0.000 0.954 258 K HN 0.366 nan 8.250 nan 0.000 0.474 259 V N 4.272 124.171 119.914 -0.024 0.000 2.383 259 V HA 0.047 4.167 4.120 0.001 0.000 0.261 259 V C -0.293 175.783 176.094 -0.029 0.000 0.987 259 V CA -0.476 61.809 62.300 -0.026 0.000 0.853 259 V CB 0.552 32.359 31.823 -0.026 0.000 1.095 259 V HN 0.911 nan 8.190 nan 0.000 0.461 260 D N 1.517 121.903 120.400 -0.023 0.000 2.539 260 D HA 0.142 4.782 4.640 0.001 0.000 0.232 260 D C 1.334 177.628 176.300 -0.010 0.000 1.256 260 D CA 0.421 54.409 54.000 -0.020 0.000 0.810 260 D CB 0.693 41.482 40.800 -0.018 0.000 1.090 260 D HN 0.629 nan 8.370 nan 0.000 0.519 261 G N 0.664 109.457 108.800 -0.011 0.000 2.258 261 G HA2 -0.093 3.868 3.960 0.001 0.000 0.274 261 G HA3 -0.093 3.868 3.960 0.001 0.000 0.274 261 G C 1.269 176.168 174.900 -0.002 0.000 1.021 261 G CA 0.864 45.960 45.100 -0.007 0.000 0.798 261 G HN 1.463 nan 8.290 nan 0.000 0.507 262 G N -1.871 106.929 108.800 -0.002 0.000 2.176 262 G HA2 -0.157 3.803 3.960 0.001 0.000 0.253 262 G HA3 -0.157 3.803 3.960 0.001 0.000 0.253 262 G C 1.169 176.074 174.900 0.008 0.000 0.979 262 G CA 1.044 46.145 45.100 0.002 0.000 0.641 262 G HN 1.603 nan 8.290 nan 0.000 0.530 263 L N 2.173 123.406 121.223 0.017 0.000 2.042 263 L HA 0.001 4.342 4.340 0.001 0.000 0.210 263 L C 2.879 179.773 176.870 0.039 0.000 1.076 263 L CA 3.414 58.275 54.840 0.036 0.000 0.749 263 L CB -0.577 41.517 42.059 0.058 0.000 0.893 263 L HN 0.811 nan 8.230 nan 0.000 0.432 264 S N -1.485 114.233 115.700 0.030 0.000 2.507 264 S HA -0.082 4.389 4.470 0.001 0.000 0.235 264 S C 1.771 176.391 174.600 0.032 0.000 0.988 264 S CA 0.980 59.200 58.200 0.034 0.000 0.944 264 S CB -0.779 62.435 63.200 0.022 0.000 0.762 264 S HN 0.543 nan 8.310 nan 0.000 0.526 265 L N 1.248 122.485 121.223 0.023 0.000 2.509 265 L HA 0.241 4.581 4.340 0.001 0.000 0.222 265 L C 0.024 176.906 176.870 0.020 0.000 1.123 265 L CA -0.107 54.747 54.840 0.024 0.000 0.856 265 L CB -0.127 41.941 42.059 0.016 0.000 0.985 265 L HN 0.184 nan 8.230 nan 0.000 0.456 266 V N 0.719 120.632 119.914 -0.002 0.000 2.408 266 V HA 0.049 4.169 4.120 0.001 0.000 0.267 266 V C 0.223 176.289 176.094 -0.047 0.000 1.047 266 V CA -0.819 61.440 62.300 -0.069 0.000 0.937 266 V CB 0.117 31.887 31.823 -0.088 0.000 0.999 266 V HN 0.372 nan 8.190 nan 0.000 0.472 267 H N 3.594 122.672 119.070 0.014 0.000 2.745 267 H HA 0.634 5.191 4.556 0.002 0.000 0.373 267 H C 0.492 175.824 175.328 0.006 0.000 1.226 267 H CA 0.113 56.169 56.048 0.013 0.000 1.435 267 H CB 0.379 30.147 29.762 0.009 0.000 1.461 267 H HN 0.772 nan 8.280 nan 0.000 0.616 268 A N 0.000 122.947 122.820 0.212 0.000 2.254 268 A HA 0.000 4.321 4.320 0.001 0.000 0.244 268 A CA 0.000 52.115 52.037 0.130 0.000 0.836 268 A CB 0.000 19.060 19.000 0.100 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486