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 3jqb_1_B 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 XNLSIVNLCD 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 0.000 176.540 176.600 -0.101 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 -0.041 0.000 0.812 3 A N 4.722 127.473 122.820 -0.115 0.000 2.409 3 A HA 0.532 4.852 4.320 0.001 0.000 0.267 3 A C -2.141 175.315 177.584 -0.212 0.000 1.127 3 A CA -0.878 51.049 52.037 -0.184 0.000 0.795 3 A CB 0.002 18.896 19.000 -0.177 0.000 1.061 3 A HN 0.224 nan 8.150 nan 0.000 0.502 4 P HA 0.448 nan 4.420 nan 0.000 0.274 4 P C -0.523 176.654 177.300 -0.205 0.000 1.246 4 P CA -0.134 62.793 63.100 -0.289 0.000 0.795 4 P CB 1.212 32.617 31.700 -0.491 0.000 1.006 5 A N 0.402 123.201 122.820 -0.035 0.000 2.374 5 A HA 0.761 5.082 4.320 0.001 0.000 0.317 5 A C -0.940 176.740 177.584 0.161 0.000 1.094 5 A CA -0.651 51.376 52.037 -0.017 0.000 0.765 5 A CB 1.415 20.386 19.000 -0.048 0.000 1.268 5 A HN 0.605 nan 8.150 nan 0.000 0.438 6 A N 1.050 123.942 122.820 0.119 0.000 2.414 6 A HA 0.691 5.012 4.320 0.001 0.000 0.306 6 A C -1.105 176.527 177.584 0.081 0.000 1.054 6 A CA -0.454 51.626 52.037 0.073 0.000 0.724 6 A CB 1.457 20.409 19.000 -0.080 0.000 1.267 6 A HN 1.167 nan 8.150 nan 0.000 0.418 7 V N 2.486 122.443 119.914 0.071 0.000 2.370 7 V HA 0.473 4.593 4.120 0.001 0.000 0.283 7 V C -0.495 175.613 176.094 0.024 0.000 1.023 7 V CA -0.355 61.992 62.300 0.079 0.000 0.857 7 V CB 1.410 33.290 31.823 0.095 0.000 0.985 7 V HN 0.644 nan 8.190 nan 0.000 0.443 8 V N 4.333 124.278 119.914 0.051 0.000 2.407 8 V HA 0.427 4.548 4.120 0.001 0.000 0.291 8 V C 0.390 176.543 176.094 0.098 0.000 1.018 8 V CA -0.604 61.718 62.300 0.037 0.000 0.842 8 V CB 1.979 33.818 31.823 0.026 0.000 0.996 8 V HN 0.978 nan 8.190 nan 0.000 0.426 9 T N 0.786 115.378 114.554 0.064 0.000 2.910 9 T HA 0.536 4.887 4.350 0.001 0.000 0.293 9 T C 0.980 175.827 174.700 0.245 0.000 1.015 9 T CA 0.338 62.524 62.100 0.144 0.000 1.094 9 T CB 1.341 70.136 68.868 -0.121 0.000 0.968 9 T HN 1.967 nan 8.240 nan 0.000 0.521 10 G N 1.187 110.261 108.800 0.456 0.000 2.371 10 G HA2 0.013 3.974 3.960 0.001 0.000 0.299 10 G HA3 0.013 3.974 3.960 0.001 0.000 0.299 10 G C 0.609 175.594 174.900 0.142 0.000 1.014 10 G CA -0.022 45.221 45.100 0.237 0.000 1.097 10 G HN 1.555 nan 8.290 nan 0.000 0.512 11 A N -0.863 122.041 122.820 0.141 0.000 2.348 11 A HA 0.738 5.059 4.320 0.001 0.000 0.224 11 A C 2.271 179.889 177.584 0.057 0.000 1.227 11 A CA 1.211 53.301 52.037 0.088 0.000 0.885 11 A CB 0.004 19.061 19.000 0.094 0.000 0.933 11 A HN 1.728 nan 8.150 nan 0.000 0.506 12 A N 0.007 122.861 122.820 0.057 0.000 1.968 12 A HA 0.160 4.481 4.320 0.001 0.000 0.217 12 A C 1.094 178.677 177.584 -0.003 0.000 1.169 12 A CA 0.987 53.029 52.037 0.009 0.000 0.638 12 A CB 0.072 19.065 19.000 -0.012 0.000 0.812 12 A HN 0.405 nan 8.150 nan 0.000 0.446 13 K N -2.305 118.103 120.400 0.014 0.000 2.480 13 K HA 0.591 4.912 4.320 0.001 0.000 0.258 13 K C -0.019 176.585 176.600 0.006 0.000 0.990 13 K CA -0.949 55.341 56.287 0.005 0.000 0.857 13 K CB 2.205 34.709 32.500 0.007 0.000 1.384 13 K HN 0.280 nan 8.250 nan 0.000 0.446 14 R N -0.345 120.153 120.500 -0.003 0.000 3.982 14 R HA -0.318 4.022 4.340 0.001 0.000 0.360 14 R C 1.535 177.828 176.300 -0.012 0.000 0.241 14 R CA 1.613 57.707 56.100 -0.011 0.000 1.177 14 R CB -1.566 28.726 30.300 -0.014 0.000 1.024 14 R HN 0.624 nan 8.270 nan 0.000 0.550 15 I N 0.359 120.918 120.570 -0.018 0.000 2.202 15 I HA -0.166 4.004 4.170 0.001 0.000 0.242 15 I C 2.513 178.624 176.117 -0.010 0.000 1.091 15 I CA 1.847 63.134 61.300 -0.021 0.000 1.368 15 I CB -0.575 37.404 38.000 -0.035 0.000 1.058 15 I HN 0.744 nan 8.210 nan 0.000 0.410 16 G N 0.358 109.160 108.800 0.003 0.000 2.442 16 G HA2 -0.277 3.684 3.960 0.001 0.000 0.219 16 G HA3 -0.277 3.684 3.960 0.001 0.000 0.219 16 G C 1.799 176.708 174.900 0.014 0.000 1.141 16 G CA 0.575 45.684 45.100 0.016 0.000 0.763 16 G HN 0.263 nan 8.290 nan 0.000 0.554 17 R N 0.378 120.884 120.500 0.010 0.000 2.075 17 R HA 0.031 4.371 4.340 0.001 0.000 0.232 17 R C 2.925 179.225 176.300 -0.000 0.000 1.126 17 R CA 1.340 57.443 56.100 0.004 0.000 0.963 17 R CB -0.343 29.956 30.300 -0.002 0.000 0.858 17 R HN 0.299 nan 8.270 nan 0.000 0.435 18 A N 1.024 123.841 122.820 -0.003 0.000 1.902 18 A HA -0.145 4.176 4.320 0.001 0.000 0.217 18 A C 2.125 179.707 177.584 -0.004 0.000 1.181 18 A CA 1.339 53.374 52.037 -0.004 0.000 0.623 18 A CB -0.479 18.516 19.000 -0.008 0.000 0.818 18 A HN 0.338 nan 8.150 nan 0.000 0.443 19 I N -0.313 120.250 120.570 -0.011 0.000 2.226 19 I HA -0.279 3.891 4.170 0.001 0.000 0.245 19 I C 2.983 179.086 176.117 -0.022 0.000 1.100 19 I CA 1.037 62.322 61.300 -0.024 0.000 1.374 19 I CB -0.383 37.597 38.000 -0.033 0.000 1.057 19 I HN 0.363 nan 8.210 nan 0.000 0.413 20 A N 0.510 123.327 122.820 -0.005 0.000 1.877 20 A HA -0.153 4.167 4.320 0.001 0.000 0.216 20 A C 2.441 180.045 177.584 0.033 0.000 1.186 20 A CA 1.829 53.871 52.037 0.009 0.000 0.620 20 A CB -0.975 18.034 19.000 0.015 0.000 0.822 20 A HN 0.234 nan 8.150 nan 0.000 0.443 21 V N 0.185 120.115 119.914 0.026 0.000 2.295 21 V HA -0.267 3.853 4.120 0.001 0.000 0.246 21 V C 2.487 178.630 176.094 0.081 0.000 1.049 21 V CA 2.339 64.669 62.300 0.049 0.000 1.024 21 V CB -0.657 31.181 31.823 0.025 0.000 0.648 21 V HN 0.514 nan 8.190 nan 0.000 0.447 22 K N -0.432 119.995 120.400 0.044 0.000 2.097 22 K HA -0.081 4.240 4.320 0.001 0.000 0.205 22 K C 2.138 178.766 176.600 0.046 0.000 1.050 22 K CA 1.200 57.510 56.287 0.039 0.000 0.938 22 K CB -0.282 32.228 32.500 0.016 0.000 0.718 22 K HN 0.360 nan 8.250 nan 0.000 0.442 23 L N 0.113 121.345 121.223 0.015 0.000 2.046 23 L HA -0.220 4.121 4.340 0.001 0.000 0.208 23 L C 2.714 179.681 176.870 0.162 0.000 1.077 23 L CA 1.232 56.064 54.840 -0.013 0.000 0.747 23 L CB -0.521 41.424 42.059 -0.190 0.000 0.896 23 L HN 0.371 nan 8.230 nan 0.000 0.432 24 H N 0.219 119.319 119.070 0.051 0.000 2.326 24 H HA -0.167 4.390 4.556 0.001 0.000 0.301 24 H C 2.146 177.503 175.328 0.047 0.000 1.081 24 H CA 1.753 57.831 56.048 0.050 0.000 1.334 24 H CB 0.239 30.013 29.762 0.019 0.000 1.385 24 H HN 0.427 nan 8.280 nan 0.000 0.504 25 Q N -0.457 119.397 119.800 0.089 0.000 2.234 25 Q HA -0.095 4.246 4.340 0.001 0.000 0.206 25 Q C 1.976 177.976 176.000 0.000 0.000 0.980 25 Q CA 1.838 57.659 55.803 0.030 0.000 0.869 25 Q CB 0.156 28.930 28.738 0.060 0.000 0.912 25 Q HN 0.417 nan 8.270 nan 0.000 0.436 26 T N -1.553 113.030 114.554 0.048 0.000 3.043 26 T HA 0.091 4.442 4.350 0.001 0.000 0.263 26 T C 1.127 175.834 174.700 0.011 0.000 1.094 26 T CA 0.979 63.122 62.100 0.072 0.000 1.127 26 T CB 0.364 69.336 68.868 0.174 0.000 0.905 26 T HN 0.562 nan 8.240 nan 0.000 0.490 27 G N -0.031 108.742 108.800 -0.045 0.000 2.198 27 G HA2 -0.137 3.824 3.960 0.001 0.000 0.156 27 G HA3 -0.137 3.824 3.960 0.001 0.000 0.156 27 G C -0.231 174.524 174.900 -0.242 0.000 1.012 27 G CA -0.836 44.155 45.100 -0.182 0.000 0.692 27 G HN 0.435 nan 8.290 nan 0.000 0.492 28 Y N 1.386 121.586 120.300 -0.167 0.000 2.309 28 Y HA 0.614 5.165 4.550 0.001 0.000 0.327 28 Y C 1.408 177.191 175.900 -0.195 0.000 1.172 28 Y CA -0.211 57.796 58.100 -0.156 0.000 1.280 28 Y CB 0.652 39.056 38.460 -0.093 0.000 1.234 28 Y HN 0.065 nan 8.280 nan 0.000 0.512 29 R N 1.593 121.977 120.500 -0.194 0.000 2.410 29 R HA 0.579 4.920 4.340 0.001 0.000 0.288 29 R C -1.293 174.762 176.300 -0.409 0.000 1.051 29 R CA -0.679 55.128 56.100 -0.489 0.000 1.021 29 R CB 1.001 30.600 30.300 -1.169 0.000 1.032 29 R HN 0.356 nan 8.270 nan 0.000 0.481 30 V N 3.296 123.083 119.914 -0.211 0.000 2.588 30 V HA 0.250 4.371 4.120 0.001 0.000 0.304 30 V C -0.322 175.926 176.094 0.256 0.000 1.042 30 V CA -0.906 61.424 62.300 0.051 0.000 0.877 30 V CB 2.198 34.069 31.823 0.080 0.000 0.996 30 V HN 0.453 nan 8.190 nan 0.000 0.425 31 V N 6.106 126.189 119.914 0.281 0.000 2.385 31 V HA 0.394 4.514 4.120 0.001 0.000 0.269 31 V C 0.040 176.249 176.094 0.192 0.000 1.043 31 V CA -0.188 62.274 62.300 0.271 0.000 0.906 31 V CB 1.198 33.168 31.823 0.245 0.000 0.995 31 V HN 0.676 nan 8.190 nan 0.000 0.467 32 I N 5.836 126.515 120.570 0.182 0.000 2.269 32 I HA 0.222 4.393 4.170 0.001 0.000 0.293 32 I C 0.625 176.880 176.117 0.229 0.000 1.106 32 I CA -0.101 61.300 61.300 0.168 0.000 1.248 32 I CB 0.012 38.084 38.000 0.119 0.000 1.444 32 I HN 0.654 nan 8.210 nan 0.000 0.497 33 H N 7.882 127.033 119.070 0.134 0.000 2.652 33 H HA 0.245 4.802 4.556 0.001 0.000 0.349 33 H C -1.403 174.045 175.328 0.200 0.000 1.099 33 H CA -0.015 56.103 56.048 0.116 0.000 1.417 33 H CB 0.976 30.770 29.762 0.053 0.000 1.457 33 H HN 0.574 nan 8.280 nan 0.000 0.568 34 Y N 2.108 121.970 120.300 -0.731 0.000 2.615 34 Y HA 0.265 4.815 4.550 0.001 0.000 0.341 34 Y C 0.174 175.780 175.900 -0.490 0.000 1.089 34 Y CA -0.951 56.836 58.100 -0.521 0.000 1.049 34 Y CB 1.137 39.486 38.460 -0.186 0.000 1.296 34 Y HN 0.700 nan 8.280 nan 0.000 0.470 35 H N 0.236 119.196 119.070 -0.183 0.000 2.334 35 H HA 0.253 4.809 4.556 0.001 0.000 0.307 35 H C 0.145 175.527 175.328 0.090 0.000 1.092 35 H CA 0.501 56.487 56.048 -0.104 0.000 1.567 35 H CB 0.618 30.389 29.762 0.015 0.000 1.505 35 H HN 0.742 nan 8.280 nan 0.000 0.637 36 N N 0.345 119.021 118.700 -0.040 0.000 2.414 36 N HA 0.022 4.763 4.740 0.001 0.000 0.177 36 N C 0.181 175.720 175.510 0.047 0.000 1.062 36 N CA 0.223 53.218 53.050 -0.091 0.000 0.890 36 N CB 0.653 39.031 38.487 -0.182 0.000 1.070 36 N HN 0.032 nan 8.380 nan 0.000 0.454 37 S N 1.475 117.225 115.700 0.083 0.000 4.069 37 S HA 0.296 4.766 4.470 0.001 0.000 0.192 37 S C 1.356 175.769 174.600 -0.310 0.000 1.441 37 S CA -0.331 57.839 58.200 -0.051 0.000 0.994 37 S CB 0.173 63.359 63.200 -0.022 0.000 1.456 37 S HN 0.312 nan 8.310 nan 0.000 0.458 38 A N 1.844 124.435 122.820 -0.381 0.000 1.877 38 A HA -0.149 4.171 4.320 0.001 0.000 0.216 38 A C 2.053 179.344 177.584 -0.488 0.000 1.186 38 A CA 1.466 53.048 52.037 -0.759 0.000 0.620 38 A CB -0.416 18.422 19.000 -0.270 0.000 0.822 38 A HN 0.634 nan 8.150 nan 0.000 0.443 39 E N -0.242 119.805 120.200 -0.256 0.000 2.077 39 E HA -0.119 4.232 4.350 0.001 0.000 0.193 39 E C 2.100 178.602 176.600 -0.164 0.000 0.989 39 E CA 1.135 57.434 56.400 -0.169 0.000 0.800 39 E CB -0.264 29.374 29.700 -0.104 0.000 0.746 39 E HN 0.534 nan 8.360 nan 0.000 0.452 40 A N 0.923 123.644 122.820 -0.164 0.000 1.930 40 A HA -0.047 4.274 4.320 0.001 0.000 0.217 40 A C 2.357 179.855 177.584 -0.142 0.000 1.175 40 A CA 1.645 53.608 52.037 -0.124 0.000 0.627 40 A CB -0.697 18.250 19.000 -0.089 0.000 0.815 40 A HN 0.410 nan 8.150 nan 0.000 0.443 41 A N -0.571 122.106 122.820 -0.238 0.000 1.898 41 A HA 0.027 4.347 4.320 0.001 0.000 0.216 41 A C 2.211 179.702 177.584 -0.155 0.000 1.181 41 A CA 1.702 53.614 52.037 -0.209 0.000 0.620 41 A CB -0.892 17.885 19.000 -0.372 0.000 0.819 41 A HN 0.364 nan 8.150 nan 0.000 0.442 42 V N -0.362 119.431 119.914 -0.202 0.000 2.343 42 V HA -0.204 3.917 4.120 0.001 0.000 0.247 42 V C 2.809 178.856 176.094 -0.079 0.000 1.051 42 V CA 2.269 64.499 62.300 -0.117 0.000 1.036 42 V CB -0.685 31.066 31.823 -0.121 0.000 0.654 42 V HN 0.663 nan 8.190 nan 0.000 0.451 43 S N -0.242 115.406 115.700 -0.086 0.000 2.382 43 S HA -0.186 4.285 4.470 0.001 0.000 0.228 43 S C 1.925 176.492 174.600 -0.055 0.000 1.027 43 S CA 1.900 60.063 58.200 -0.062 0.000 0.991 43 S CB -0.301 62.862 63.200 -0.062 0.000 0.823 43 S HN 0.446 nan 8.310 nan 0.000 0.469 44 L N 1.720 122.907 121.223 -0.060 0.000 2.056 44 L HA 0.213 4.554 4.340 0.001 0.000 0.207 44 L C 2.459 179.290 176.870 -0.066 0.000 1.078 44 L CA 2.032 56.838 54.840 -0.057 0.000 0.749 44 L CB -1.185 40.845 42.059 -0.047 0.000 0.901 44 L HN 0.294 nan 8.230 nan 0.000 0.433 45 A N -0.692 122.098 122.820 -0.049 0.000 1.933 45 A HA -0.202 4.118 4.320 0.001 0.000 0.218 45 A C 1.931 179.493 177.584 -0.038 0.000 1.175 45 A CA 1.859 53.875 52.037 -0.035 0.000 0.628 45 A CB -0.802 18.200 19.000 0.003 0.000 0.814 45 A HN 0.536 nan 8.150 nan 0.000 0.444 46 D N -0.631 119.749 120.400 -0.033 0.000 2.117 46 D HA -0.126 4.515 4.640 0.001 0.000 0.198 46 D C 1.862 178.144 176.300 -0.030 0.000 0.982 46 D CA 1.356 55.342 54.000 -0.023 0.000 0.828 46 D CB -0.389 40.399 40.800 -0.021 0.000 0.967 46 D HN 0.713 nan 8.370 nan 0.000 0.464 47 E N 0.353 120.527 120.200 -0.043 0.000 2.058 47 E HA -0.159 4.192 4.350 0.001 0.000 0.194 47 E C 2.149 178.710 176.600 -0.065 0.000 0.997 47 E CA 0.797 57.171 56.400 -0.044 0.000 0.801 47 E CB -0.053 29.619 29.700 -0.047 0.000 0.746 47 E HN 0.221 nan 8.360 nan 0.000 0.450 48 L N 0.717 121.852 121.223 -0.145 0.000 2.109 48 L HA -0.123 4.218 4.340 0.001 0.000 0.207 48 L C 2.190 178.984 176.870 -0.128 0.000 1.086 48 L CA 0.647 55.293 54.840 -0.323 0.000 0.760 48 L CB -0.498 41.141 42.059 -0.701 0.000 0.910 48 L HN 0.153 nan 8.230 nan 0.000 0.437 49 N N 0.471 119.141 118.700 -0.050 0.000 2.396 49 N HA -0.158 4.583 4.740 0.001 0.000 0.180 49 N C 1.733 177.268 175.510 0.042 0.000 1.028 49 N CA 0.861 53.931 53.050 0.032 0.000 0.893 49 N CB 0.015 38.523 38.487 0.036 0.000 0.967 49 N HN 0.356 nan 8.380 nan 0.000 0.440 50 K N 1.135 121.549 120.400 0.024 0.000 2.097 50 K HA -0.121 4.200 4.320 0.001 0.000 0.205 50 K C 1.769 178.398 176.600 0.048 0.000 1.050 50 K CA 1.051 57.355 56.287 0.029 0.000 0.938 50 K CB 0.171 32.679 32.500 0.015 0.000 0.718 50 K HN -0.077 nan 8.250 nan 0.000 0.442 51 E N 0.327 120.571 120.200 0.075 0.000 2.028 51 E HA -0.025 4.326 4.350 0.001 0.000 0.190 51 E C -0.248 176.420 176.600 0.112 0.000 0.984 51 E CA 1.171 57.637 56.400 0.109 0.000 0.800 51 E CB 0.370 30.180 29.700 0.184 0.000 0.758 51 E HN 0.099 nan 8.360 nan 0.000 0.448 52 R N -0.094 120.504 120.500 0.164 0.000 2.514 52 R HA 0.401 4.741 4.340 0.001 0.000 0.296 52 R C -1.055 175.318 176.300 0.123 0.000 1.012 52 R CA -0.486 55.683 56.100 0.116 0.000 0.897 52 R CB 2.129 32.475 30.300 0.078 0.000 1.184 52 R HN -0.062 nan 8.270 nan 0.000 0.440 53 S N 2.239 117.989 115.700 0.082 0.000 2.549 53 S HA -0.049 4.422 4.470 0.001 0.000 0.286 53 S C 0.681 175.344 174.600 0.105 0.000 1.314 53 S CA 0.083 58.331 58.200 0.080 0.000 1.062 53 S CB 0.194 63.428 63.200 0.057 0.000 0.865 53 S HN 0.791 nan 8.310 nan 0.000 0.498 54 N N 1.181 119.952 118.700 0.119 0.000 2.688 54 N HA -0.192 4.549 4.740 0.001 0.000 0.258 54 N C 0.534 176.208 175.510 0.273 0.000 1.016 54 N CA 1.135 54.288 53.050 0.172 0.000 0.747 54 N CB -0.961 37.608 38.487 0.137 0.000 0.895 54 N HN 0.789 nan 8.380 nan 0.000 0.543 55 T N -3.432 111.273 114.554 0.253 0.000 3.043 55 T HA 0.627 4.978 4.350 0.001 0.000 0.272 55 T C 0.257 175.077 174.700 0.200 0.000 0.990 55 T CA 0.212 62.432 62.100 0.201 0.000 0.897 55 T CB 0.646 69.652 68.868 0.230 0.000 1.111 55 T HN 0.592 nan 8.240 nan 0.000 0.529 56 A N 1.431 124.417 122.820 0.277 0.000 2.427 56 A HA 0.799 5.120 4.320 0.001 0.000 0.298 56 A C -0.557 177.182 177.584 0.258 0.000 1.036 56 A CA -0.734 51.450 52.037 0.244 0.000 0.701 56 A CB 1.754 20.771 19.000 0.029 0.000 1.250 56 A HN 0.940 nan 8.150 nan 0.000 0.412 57 V N 0.440 120.528 119.914 0.289 0.000 3.074 57 V HA 0.949 5.069 4.120 0.001 0.000 0.314 57 V C -0.032 176.152 176.094 0.150 0.000 1.117 57 V CA -0.548 61.843 62.300 0.152 0.000 1.014 57 V CB 1.295 33.141 31.823 0.039 0.000 1.057 57 V HN 1.647 nan 8.190 nan 0.000 0.438 58 V N -0.511 119.483 119.914 0.133 0.000 2.769 58 V HA 0.871 4.992 4.120 0.001 0.000 0.312 58 V C -0.189 176.013 176.094 0.180 0.000 1.058 58 V CA -0.481 61.937 62.300 0.196 0.000 0.952 58 V CB 1.233 33.201 31.823 0.241 0.000 1.019 58 V HN 1.472 nan 8.190 nan 0.000 0.445 59 C N 4.171 123.573 119.300 0.171 0.000 2.505 59 C HA 0.480 4.940 4.460 0.001 0.000 0.342 59 C C -0.595 174.266 174.990 -0.215 0.000 1.121 59 C CA -0.252 58.793 59.018 0.046 0.000 1.306 59 C CB 1.015 28.822 27.740 0.112 0.000 1.897 59 C HN 1.078 nan 8.230 nan 0.000 0.446 60 Q N 3.346 122.919 119.800 -0.378 0.000 2.274 60 Q HA 0.715 5.056 4.340 0.001 0.000 0.256 60 Q C -0.599 175.269 176.000 -0.220 0.000 0.927 60 Q CA 0.220 55.610 55.803 -0.688 0.000 0.939 60 Q CB 1.686 30.048 28.738 -0.627 0.000 1.201 60 Q HN 1.009 nan 8.270 nan 0.000 0.426 61 A N 3.861 126.614 122.820 -0.110 0.000 2.540 61 A HA 0.319 4.640 4.320 0.001 0.000 0.297 61 A C -1.438 176.230 177.584 0.140 0.000 1.056 61 A CA -0.798 51.288 52.037 0.082 0.000 0.700 61 A CB 1.340 20.420 19.000 0.133 0.000 1.280 61 A HN 0.664 nan 8.150 nan 0.000 0.398 62 D N 1.629 122.057 120.400 0.046 0.000 2.308 62 D HA 0.401 5.042 4.640 0.001 0.000 0.251 62 D C 0.304 176.534 176.300 -0.117 0.000 1.127 62 D CA -0.036 53.847 54.000 -0.194 0.000 0.876 62 D CB 0.912 41.651 40.800 -0.101 0.000 1.176 62 D HN 0.396 nan 8.370 nan 0.000 0.446 63 L N 2.882 124.010 121.223 -0.158 0.000 2.818 63 L HA 0.137 4.478 4.340 0.001 0.000 0.243 63 L C 0.634 177.471 176.870 -0.055 0.000 1.185 63 L CA -0.173 54.622 54.840 -0.075 0.000 0.988 63 L CB 0.101 42.125 42.059 -0.058 0.000 1.292 63 L HN 0.276 nan 8.230 nan 0.000 0.519 64 T N 0.500 115.012 114.554 -0.070 0.000 2.940 64 T HA -0.061 4.289 4.350 0.001 0.000 0.309 64 T C 0.495 175.194 174.700 -0.002 0.000 1.056 64 T CA -0.013 62.075 62.100 -0.020 0.000 1.137 64 T CB 0.594 69.458 68.868 -0.008 0.000 0.976 64 T HN 0.247 nan 8.240 nan 0.000 0.547 65 N N 1.601 120.309 118.700 0.012 0.000 2.483 65 N HA 0.192 4.932 4.740 0.001 0.000 0.264 65 N C -0.168 175.352 175.510 0.017 0.000 1.197 65 N CA -0.004 53.056 53.050 0.016 0.000 0.927 65 N CB 0.343 38.840 38.487 0.017 0.000 1.065 65 N HN 0.817 nan 8.380 nan 0.000 0.461 66 S N 1.330 117.040 115.700 0.017 0.000 2.671 66 S HA 0.070 4.541 4.470 0.001 0.000 0.270 66 S C 0.365 174.975 174.600 0.018 0.000 1.166 66 S CA -0.685 57.525 58.200 0.017 0.000 0.868 66 S CB 0.231 63.441 63.200 0.016 0.000 1.190 66 S HN 0.769 nan 8.310 nan 0.000 0.494 67 N N -0.396 118.314 118.700 0.016 0.000 2.459 67 N HA -0.052 4.689 4.740 0.001 0.000 0.181 67 N C 1.377 176.896 175.510 0.015 0.000 1.046 67 N CA 0.891 53.950 53.050 0.016 0.000 0.904 67 N CB -0.251 38.243 38.487 0.013 0.000 0.964 67 N HN 0.730 nan 8.380 nan 0.000 0.444 68 V N -2.778 117.144 119.914 0.014 0.000 3.621 68 V HA 0.249 4.370 4.120 0.001 0.000 0.285 68 V C 1.749 177.849 176.094 0.010 0.000 1.346 68 V CA -0.253 62.054 62.300 0.012 0.000 1.104 68 V CB -0.319 31.511 31.823 0.012 0.000 0.913 68 V HN 0.158 nan 8.190 nan 0.000 0.432 69 L N 1.592 122.823 121.223 0.013 0.000 2.046 69 L HA 0.141 4.481 4.340 0.001 0.000 0.208 69 L C -0.059 176.816 176.870 0.009 0.000 1.077 69 L CA 2.354 57.200 54.840 0.010 0.000 0.747 69 L CB -1.483 40.585 42.059 0.015 0.000 0.896 69 L HN 0.261 nan 8.230 nan 0.000 0.432 70 P HA -0.168 nan 4.420 nan 0.000 0.215 70 P C 1.545 178.842 177.300 -0.005 0.000 1.153 70 P CA 2.070 65.175 63.100 0.009 0.000 0.853 70 P CB -0.197 31.514 31.700 0.019 0.000 0.788 71 A N -0.834 121.985 122.820 -0.001 0.000 1.930 71 A HA -0.154 4.167 4.320 0.001 0.000 0.217 71 A C 2.350 179.931 177.584 -0.004 0.000 1.175 71 A CA 2.041 54.075 52.037 -0.004 0.000 0.627 71 A CB -1.490 17.510 19.000 -0.001 0.000 0.815 71 A HN 0.117 nan 8.150 nan 0.000 0.443 72 S N -0.880 114.819 115.700 -0.001 0.000 2.368 72 S HA -0.186 4.285 4.470 0.001 0.000 0.225 72 S C 1.911 176.506 174.600 -0.008 0.000 1.030 72 S CA 1.462 59.662 58.200 -0.001 0.000 0.999 72 S CB -0.621 62.580 63.200 0.000 0.000 0.844 72 S HN 0.727 nan 8.310 nan 0.000 0.459 73 C N 1.296 120.584 119.300 -0.019 0.000 2.435 73 C HA 0.024 4.485 4.460 0.001 0.000 0.279 73 C C 2.632 177.615 174.990 -0.013 0.000 1.321 73 C CA 0.310 59.311 59.018 -0.029 0.000 1.752 73 C CB -1.106 26.611 27.740 -0.039 0.000 1.959 73 C HN 0.667 nan 8.230 nan 0.000 0.500 74 E N 1.028 121.220 120.200 -0.013 0.000 2.106 74 E HA -0.241 4.110 4.350 0.001 0.000 0.192 74 E C 2.040 178.644 176.600 0.007 0.000 0.984 74 E CA 1.247 57.640 56.400 -0.011 0.000 0.806 74 E CB -0.027 29.659 29.700 -0.024 0.000 0.750 74 E HN 0.585 nan 8.360 nan 0.000 0.458 75 E N 0.613 120.818 120.200 0.009 0.000 2.107 75 E HA -0.121 4.230 4.350 0.001 0.000 0.191 75 E C 1.848 178.471 176.600 0.039 0.000 0.982 75 E CA 0.989 57.400 56.400 0.019 0.000 0.809 75 E CB -0.179 29.528 29.700 0.013 0.000 0.756 75 E HN 0.354 nan 8.360 nan 0.000 0.459 76 I N 0.444 121.037 120.570 0.037 0.000 2.163 76 I HA -0.258 3.913 4.170 0.001 0.000 0.243 76 I C 1.919 178.090 176.117 0.091 0.000 1.085 76 I CA 0.699 62.031 61.300 0.054 0.000 1.347 76 I CB -0.290 37.715 38.000 0.009 0.000 1.044 76 I HN 0.201 nan 8.210 nan 0.000 0.408 77 I N 0.800 121.433 120.570 0.104 0.000 2.252 77 I HA -0.239 3.931 4.170 0.001 0.000 0.245 77 I C 2.141 178.415 176.117 0.263 0.000 1.102 77 I CA 1.560 62.973 61.300 0.189 0.000 1.385 77 I CB -1.577 36.531 38.000 0.181 0.000 1.064 77 I HN 0.301 nan 8.210 nan 0.000 0.414 78 N N 0.990 119.786 118.700 0.161 0.000 2.223 78 N HA -0.146 4.595 4.740 0.001 0.000 0.185 78 N C 2.070 177.671 175.510 0.152 0.000 1.016 78 N CA 1.599 54.738 53.050 0.149 0.000 0.863 78 N CB -0.364 38.147 38.487 0.040 0.000 0.983 78 N HN 0.441 nan 8.380 nan 0.000 0.429 79 S N -0.761 114.998 115.700 0.099 0.000 2.399 79 S HA -0.132 4.338 4.470 0.001 0.000 0.231 79 S C 2.384 176.994 174.600 0.016 0.000 1.022 79 S CA 0.904 59.131 58.200 0.045 0.000 0.983 79 S CB -0.917 62.306 63.200 0.038 0.000 0.803 79 S HN 0.462 nan 8.310 nan 0.000 0.480 80 C N 0.403 119.756 119.300 0.089 0.000 2.446 80 C HA 0.177 4.638 4.460 0.001 0.000 0.277 80 C C 2.258 177.239 174.990 -0.015 0.000 1.275 80 C CA 0.487 59.548 59.018 0.072 0.000 1.727 80 C CB -1.825 25.979 27.740 0.106 0.000 2.010 80 C HN 0.638 nan 8.230 nan 0.000 0.486 81 F N 1.013 120.981 119.950 0.029 0.000 2.186 81 F HA -0.005 4.522 4.527 0.001 0.000 0.299 81 F C 2.681 178.461 175.800 -0.034 0.000 1.090 81 F CA 1.514 59.520 58.000 0.010 0.000 1.307 81 F CB -0.422 38.572 39.000 -0.010 0.000 1.019 81 F HN 0.130 nan 8.300 nan 0.000 0.489 82 R N -0.202 120.361 120.500 0.106 0.000 2.092 82 R HA -0.078 4.262 4.340 0.001 0.000 0.231 82 R C 2.347 178.580 176.300 -0.112 0.000 1.119 82 R CA 1.139 57.242 56.100 0.004 0.000 0.970 82 R CB -0.602 29.692 30.300 -0.009 0.000 0.864 82 R HN 0.280 nan 8.270 nan 0.000 0.440 83 A N 0.019 122.668 122.820 -0.285 0.000 1.874 83 A HA -0.011 4.309 4.320 0.001 0.000 0.214 83 A C 1.489 178.707 177.584 -0.609 0.000 1.189 83 A CA 0.929 52.582 52.037 -0.639 0.000 0.615 83 A CB -0.095 18.174 19.000 -1.219 0.000 0.830 83 A HN 0.278 nan 8.150 nan 0.000 0.443 84 F N -2.237 117.712 119.950 -0.001 0.000 2.784 84 F HA 0.401 4.928 4.527 0.001 0.000 0.323 84 F C 1.715 177.492 175.800 -0.039 0.000 1.085 84 F CA 0.395 58.381 58.000 -0.024 0.000 1.196 84 F CB 0.783 39.758 39.000 -0.041 0.000 1.053 84 F HN 0.372 nan 8.300 nan 0.000 0.578 85 G N 1.890 110.746 108.800 0.092 0.000 2.176 85 G HA2 -0.266 3.695 3.960 0.001 0.000 0.253 85 G HA3 -0.266 3.695 3.960 0.001 0.000 0.253 85 G C 0.174 175.102 174.900 0.046 0.000 0.979 85 G CA 0.232 45.394 45.100 0.102 0.000 0.641 85 G HN 0.523 nan 8.290 nan 0.000 0.530 86 R N -2.277 118.084 120.500 -0.232 0.000 2.728 86 R HA 0.670 5.011 4.340 0.001 0.000 0.274 86 R C -1.591 174.197 176.300 -0.853 0.000 1.030 86 R CA -0.428 55.344 56.100 -0.545 0.000 0.876 86 R CB 0.882 31.083 30.300 -0.166 0.000 1.259 86 R HN 0.685 nan 8.270 nan 0.000 0.468 87 C N 1.627 120.424 119.300 -0.838 0.000 2.571 87 C HA 0.410 4.870 4.460 0.001 0.000 0.343 87 C C -0.030 174.931 174.990 -0.049 0.000 1.082 87 C CA -0.387 58.397 59.018 -0.389 0.000 1.339 87 C CB 0.650 28.140 27.740 -0.416 0.000 1.893 87 C HN 0.938 nan 8.230 nan 0.000 0.445 88 D N 2.184 122.665 120.400 0.134 0.000 2.324 88 D HA 0.135 4.775 4.640 0.001 0.000 0.212 88 D C 0.155 176.690 176.300 0.393 0.000 0.984 88 D CA 0.878 55.026 54.000 0.247 0.000 0.885 88 D CB 0.985 41.895 40.800 0.183 0.000 0.996 88 D HN 0.369 nan 8.370 nan 0.000 0.505 89 V N 1.783 121.878 119.914 0.302 0.000 2.638 89 V HA 0.313 4.434 4.120 0.001 0.000 0.306 89 V C -1.122 174.939 176.094 -0.055 0.000 1.052 89 V CA -0.879 61.453 62.300 0.053 0.000 0.885 89 V CB 2.884 34.655 31.823 -0.086 0.000 0.999 89 V HN -0.035 nan 8.190 nan 0.000 0.424 90 L N 6.301 127.321 121.223 -0.339 0.000 2.349 90 L HA 0.782 5.122 4.340 0.001 0.000 0.278 90 L C -0.896 175.828 176.870 -0.244 0.000 0.996 90 L CA -0.107 54.550 54.840 -0.306 0.000 0.825 90 L CB 1.903 43.646 42.059 -0.527 0.000 1.243 90 L HN 0.417 nan 8.230 nan 0.000 0.412 91 V N 5.189 125.012 119.914 -0.150 0.000 2.350 91 V HA 0.448 4.568 4.120 0.001 0.000 0.285 91 V C -0.283 175.758 176.094 -0.090 0.000 1.014 91 V CA -0.721 61.507 62.300 -0.121 0.000 0.831 91 V CB 1.235 32.998 31.823 -0.100 0.000 1.000 91 V HN 0.717 nan 8.190 nan 0.000 0.433 92 N N 4.027 122.671 118.700 -0.093 0.000 2.482 92 N HA 0.119 4.860 4.740 0.001 0.000 0.242 92 N C 0.656 176.140 175.510 -0.042 0.000 1.100 92 N CA 0.129 53.137 53.050 -0.070 0.000 0.946 92 N CB 0.963 39.406 38.487 -0.073 0.000 1.227 92 N HN 0.774 nan 8.380 nan 0.000 0.508 93 N N 1.320 120.009 118.700 -0.018 0.000 2.460 93 N HA 0.075 4.816 4.740 0.001 0.000 0.193 93 N C 0.112 175.643 175.510 0.034 0.000 1.080 93 N CA -0.201 52.851 53.050 0.004 0.000 0.869 93 N CB 0.322 38.815 38.487 0.010 0.000 1.201 93 N HN 0.411 nan 8.380 nan 0.000 0.457 94 A N 0.338 123.193 122.820 0.059 0.000 2.546 94 A HA 0.406 4.727 4.320 0.001 0.000 0.243 94 A C -0.024 177.610 177.584 0.084 0.000 1.063 94 A CA 0.408 52.505 52.037 0.100 0.000 0.757 94 A CB -0.097 18.990 19.000 0.144 0.000 0.991 94 A HN 0.264 nan 8.150 nan 0.000 0.503 95 S N 1.172 116.940 115.700 0.112 0.000 2.592 95 S HA 0.580 5.051 4.470 0.001 0.000 0.275 95 S C -0.455 174.258 174.600 0.187 0.000 1.169 95 S CA 0.047 58.332 58.200 0.142 0.000 0.958 95 S CB 0.804 64.095 63.200 0.152 0.000 1.095 95 S HN 1.950 nan 8.310 nan 0.000 0.471 96 A N 3.583 126.519 122.820 0.194 0.000 2.354 96 A HA 0.791 5.111 4.320 0.001 0.000 0.269 96 A C -0.715 177.015 177.584 0.244 0.000 1.109 96 A CA -0.310 51.855 52.037 0.214 0.000 0.800 96 A CB 0.094 19.194 19.000 0.167 0.000 1.045 96 A HN 1.319 nan 8.150 nan 0.000 0.489 97 F N 3.584 123.538 119.950 0.007 0.000 3.051 97 F HA 0.539 5.067 4.527 0.001 0.000 0.363 97 F C -1.479 174.364 175.800 0.072 0.000 1.257 97 F CA -0.529 57.401 58.000 -0.117 0.000 1.126 97 F CB 0.925 39.792 39.000 -0.222 0.000 1.476 97 F HN 0.711 nan 8.300 nan 0.000 0.576 98 Y N 3.863 123.983 120.300 -0.300 0.000 2.592 98 Y HA 0.756 5.307 4.550 0.001 0.000 0.334 98 Y C -3.172 172.318 175.900 -0.683 0.000 1.136 98 Y CA -3.187 54.680 58.100 -0.389 0.000 1.042 98 Y CB 0.599 38.945 38.460 -0.191 0.000 1.325 98 Y HN 0.196 nan 8.280 nan 0.000 0.457 99 P HA 0.180 nan 4.420 nan 0.000 0.271 99 P C -0.435 176.631 177.300 -0.389 0.000 1.218 99 P CA -0.054 62.364 63.100 -1.136 0.000 0.780 99 P CB 1.165 32.313 31.700 -0.919 0.000 0.901 100 T N -0.680 113.681 114.554 -0.321 0.000 3.226 100 T HA 0.432 4.782 4.350 0.001 0.000 0.378 100 T C -2.737 171.905 174.700 -0.097 0.000 1.380 100 T CA -2.211 59.820 62.100 -0.116 0.000 1.396 100 T CB 0.007 68.845 68.868 -0.049 0.000 1.044 100 T HN 0.108 nan 8.240 nan 0.000 0.586 101 P HA 0.264 nan 4.420 nan 0.000 0.268 101 P C 0.790 178.073 177.300 -0.029 0.000 1.205 101 P CA -0.561 62.504 63.100 -0.058 0.000 0.771 101 P CB 0.861 32.530 31.700 -0.052 0.000 0.858 102 L N 1.556 122.770 121.223 -0.015 0.000 2.240 102 L HA 0.018 4.358 4.340 0.001 0.000 0.211 102 L C 1.146 178.013 176.870 -0.006 0.000 1.106 102 L CA 0.648 55.484 54.840 -0.007 0.000 0.793 102 L CB -0.182 41.877 42.059 0.000 0.000 0.927 102 L HN 0.279 nan 8.230 nan 0.000 0.446 114 K N 1.467 121.817 120.400 -0.084 0.000 2.295 114 K HA 0.489 4.810 4.320 0.001 0.000 0.270 114 K C 0.766 177.352 176.600 -0.023 0.000 1.011 114 K CA 0.323 56.576 56.287 -0.056 0.000 0.953 114 K CB 0.883 33.338 32.500 -0.075 0.000 0.956 114 K HN 0.701 nan 8.250 nan 0.000 0.477 115 T N -1.296 113.255 114.554 -0.006 0.000 2.898 115 T HA 0.013 4.363 4.350 0.001 0.000 0.301 115 T C 1.220 175.931 174.700 0.019 0.000 1.049 115 T CA -0.806 61.296 62.100 0.004 0.000 1.095 115 T CB 1.189 70.060 68.868 0.006 0.000 0.976 115 T HN 0.267 nan 8.240 nan 0.000 0.539 116 V N 1.780 121.704 119.914 0.018 0.000 2.469 116 V HA -0.158 3.963 4.120 0.001 0.000 0.251 116 V C 2.750 178.864 176.094 0.033 0.000 1.064 116 V CA 2.390 64.706 62.300 0.027 0.000 1.066 116 V CB -0.946 30.886 31.823 0.015 0.000 0.667 116 V HN 1.027 nan 8.190 nan 0.000 0.461 117 E N -1.033 119.182 120.200 0.026 0.000 2.204 117 E HA -0.180 4.171 4.350 0.001 0.000 0.194 117 E C 1.949 178.572 176.600 0.038 0.000 0.989 117 E CA 1.732 58.148 56.400 0.026 0.000 0.824 117 E CB -0.872 28.839 29.700 0.018 0.000 0.756 117 E HN 0.595 nan 8.360 nan 0.000 0.477 118 T N 1.656 116.237 114.554 0.045 0.000 2.812 118 T HA -0.112 4.239 4.350 0.001 0.000 0.264 118 T C 1.947 176.712 174.700 0.108 0.000 1.042 118 T CA 1.453 63.591 62.100 0.063 0.000 1.140 118 T CB -0.113 68.784 68.868 0.049 0.000 0.870 118 T HN 0.256 nan 8.240 nan 0.000 0.445 119 Q N 0.456 120.333 119.800 0.128 0.000 2.096 119 Q HA -0.081 4.260 4.340 0.001 0.000 0.204 119 Q C 2.565 178.628 176.000 0.105 0.000 0.982 119 Q CA 1.206 57.130 55.803 0.202 0.000 0.850 119 Q CB -0.495 28.360 28.738 0.195 0.000 0.901 119 Q HN 0.340 nan 8.270 nan 0.000 0.422 120 V N 1.088 121.040 119.914 0.063 0.000 2.295 120 V HA -0.304 3.817 4.120 0.001 0.000 0.246 120 V C 2.310 178.425 176.094 0.034 0.000 1.049 120 V CA 1.906 64.226 62.300 0.033 0.000 1.024 120 V CB -1.087 30.749 31.823 0.022 0.000 0.648 120 V HN 0.424 nan 8.190 nan 0.000 0.447 121 A N -0.543 122.303 122.820 0.044 0.000 1.877 121 A HA -0.261 4.059 4.320 0.001 0.000 0.216 121 A C 2.201 179.814 177.584 0.048 0.000 1.186 121 A CA 2.088 54.149 52.037 0.040 0.000 0.620 121 A CB -0.479 18.545 19.000 0.040 0.000 0.822 121 A HN 0.632 nan 8.150 nan 0.000 0.443 122 E N -0.485 119.764 120.200 0.082 0.000 2.028 122 E HA -0.084 4.267 4.350 0.001 0.000 0.190 122 E C 2.026 178.663 176.600 0.062 0.000 0.984 122 E CA 1.149 57.610 56.400 0.102 0.000 0.800 122 E CB -0.214 29.616 29.700 0.218 0.000 0.758 122 E HN 0.604 nan 8.360 nan 0.000 0.448 123 L N 0.688 121.922 121.223 0.019 0.000 2.072 123 L HA -0.127 4.214 4.340 0.001 0.000 0.205 123 L C 2.264 179.140 176.870 0.010 0.000 1.079 123 L CA 0.461 55.291 54.840 -0.017 0.000 0.752 123 L CB -0.167 41.835 42.059 -0.095 0.000 0.906 123 L HN 0.192 nan 8.230 nan 0.000 0.436 124 I N -0.210 120.363 120.570 0.006 0.000 2.406 124 I HA -0.055 4.116 4.170 0.001 0.000 0.249 124 I C 2.607 178.727 176.117 0.005 0.000 1.122 124 I CA 1.278 62.576 61.300 -0.002 0.000 1.431 124 I CB -1.927 36.068 38.000 -0.007 0.000 1.087 124 I HN 0.196 nan 8.210 nan 0.000 0.424 125 G N 1.683 110.492 108.800 0.015 0.000 2.511 125 G HA2 -0.304 3.657 3.960 0.001 0.000 0.216 125 G HA3 -0.304 3.657 3.960 0.001 0.000 0.216 125 G C 1.759 176.668 174.900 0.016 0.000 1.218 125 G CA 2.106 47.216 45.100 0.017 0.000 0.788 125 G HN 0.455 nan 8.290 nan 0.000 0.560 126 T N -0.781 113.787 114.554 0.022 0.000 2.777 126 T HA -0.095 4.256 4.350 0.001 0.000 0.266 126 T C 2.065 176.779 174.700 0.023 0.000 1.040 126 T CA 1.490 63.606 62.100 0.026 0.000 1.141 126 T CB -0.304 68.597 68.868 0.055 0.000 0.868 126 T HN 0.209 nan 8.240 nan 0.000 0.444 127 N N 1.398 120.111 118.700 0.022 0.000 2.416 127 N HA 0.260 5.000 4.740 0.001 0.000 0.177 127 N C 1.645 177.144 175.510 -0.018 0.000 1.036 127 N CA 1.132 54.180 53.050 -0.003 0.000 0.901 127 N CB 0.143 38.610 38.487 -0.033 0.000 0.976 127 N HN 0.680 nan 8.380 nan 0.000 0.444 128 A N -0.180 122.638 122.820 -0.003 0.000 1.773 128 A HA 0.309 4.630 4.320 0.001 0.000 0.210 128 A C 1.874 179.486 177.584 0.046 0.000 1.775 128 A CA -0.202 51.837 52.037 0.005 0.000 1.157 128 A CB -0.096 18.893 19.000 -0.019 0.000 1.119 128 A HN -0.001 nan 8.150 nan 0.000 0.501 129 I N 0.727 121.322 120.570 0.042 0.000 2.233 129 I HA -0.121 4.050 4.170 0.001 0.000 0.243 129 I C 2.894 179.092 176.117 0.136 0.000 1.093 129 I CA 1.140 62.493 61.300 0.089 0.000 1.380 129 I CB -0.202 37.826 38.000 0.046 0.000 1.067 129 I HN 0.347 nan 8.210 nan 0.000 0.413 130 A N 1.444 124.301 122.820 0.061 0.000 1.865 130 A HA -0.114 4.207 4.320 0.001 0.000 0.217 130 A C 0.054 177.647 177.584 0.015 0.000 1.191 130 A CA 1.758 53.809 52.037 0.024 0.000 0.623 130 A CB -2.009 16.977 19.000 -0.022 0.000 0.826 130 A HN 0.241 nan 8.150 nan 0.000 0.444 131 P HA -0.197 nan 4.420 nan 0.000 0.216 131 P C 1.441 178.764 177.300 0.038 0.000 1.150 131 P CA 1.301 64.402 63.100 0.003 0.000 0.843 131 P CB -0.170 31.533 31.700 0.005 0.000 0.787 132 F N 0.037 119.964 119.950 -0.039 0.000 2.102 132 F HA -0.138 4.390 4.527 0.001 0.000 0.298 132 F C 1.903 177.691 175.800 -0.020 0.000 1.105 132 F CA 1.490 59.472 58.000 -0.028 0.000 1.239 132 F CB -0.909 38.077 39.000 -0.023 0.000 0.991 132 F HN -0.250 nan 8.300 nan 0.000 0.474 133 L N -0.281 120.866 121.223 -0.127 0.000 2.156 133 L HA -0.163 4.178 4.340 0.001 0.000 0.208 133 L C 2.422 179.186 176.870 -0.177 0.000 1.095 133 L CA 0.800 55.511 54.840 -0.215 0.000 0.770 133 L CB -0.638 41.412 42.059 -0.016 0.000 0.914 133 L HN 0.226 nan 8.230 nan 0.000 0.439 134 L N -0.848 120.310 121.223 -0.107 0.000 2.056 134 L HA -0.177 4.164 4.340 0.001 0.000 0.207 134 L C 2.608 179.449 176.870 -0.048 0.000 1.078 134 L CA 1.391 56.193 54.840 -0.064 0.000 0.749 134 L CB -0.763 41.258 42.059 -0.064 0.000 0.901 134 L HN 0.226 nan 8.230 nan 0.000 0.433 135 T N -0.558 113.927 114.554 -0.114 0.000 2.746 135 T HA -0.229 4.122 4.350 0.001 0.000 0.267 135 T C 1.944 176.580 174.700 -0.107 0.000 1.039 135 T CA 1.363 63.404 62.100 -0.099 0.000 1.142 135 T CB -0.164 68.627 68.868 -0.127 0.000 0.866 135 T HN 0.203 nan 8.240 nan 0.000 0.444 136 M N 1.056 120.486 119.600 -0.285 0.000 2.065 136 M HA -0.139 4.341 4.480 0.001 0.000 0.259 136 M C 2.620 178.834 176.300 -0.143 0.000 1.069 136 M CA 1.588 56.719 55.300 -0.281 0.000 1.110 136 M CB -0.385 31.958 32.600 -0.428 0.000 1.328 136 M HN 0.199 nan 8.290 nan 0.000 0.405 137 S N 0.055 115.696 115.700 -0.098 0.000 2.383 137 S HA -0.135 4.335 4.470 0.001 0.000 0.227 137 S C 1.523 176.135 174.600 0.021 0.000 1.026 137 S CA 1.105 59.278 58.200 -0.045 0.000 0.981 137 S CB -0.506 62.681 63.200 -0.022 0.000 0.818 137 S HN 0.435 nan 8.310 nan 0.000 0.472 138 F N 2.671 122.586 119.950 -0.058 0.000 2.051 138 F HA -0.122 4.406 4.527 0.001 0.000 0.296 138 F C 2.401 178.186 175.800 -0.025 0.000 1.122 138 F CA 1.343 59.345 58.000 0.002 0.000 1.201 138 F CB -0.739 38.252 39.000 -0.015 0.000 0.978 138 F HN 0.178 nan 8.300 nan 0.000 0.472 139 A N -0.397 122.468 122.820 0.074 0.000 1.933 139 A HA -0.242 4.079 4.320 0.001 0.000 0.218 139 A C 2.061 179.496 177.584 -0.247 0.000 1.175 139 A CA 1.703 53.670 52.037 -0.115 0.000 0.628 139 A CB -0.988 17.936 19.000 -0.125 0.000 0.814 139 A HN 0.562 nan 8.150 nan 0.000 0.444 140 Q N -0.546 119.134 119.800 -0.199 0.000 2.224 140 Q HA -0.076 4.264 4.340 0.001 0.000 0.203 140 Q C 1.944 177.819 176.000 -0.207 0.000 0.970 140 Q CA 1.232 56.919 55.803 -0.194 0.000 0.865 140 Q CB -0.117 28.529 28.738 -0.153 0.000 0.922 140 Q HN 0.419 nan 8.270 nan 0.000 0.445 141 R N -0.059 120.295 120.500 -0.243 0.000 2.275 141 R HA 0.087 4.428 4.340 0.001 0.000 0.199 141 R C 0.299 176.437 176.300 -0.270 0.000 0.989 141 R CA 0.265 56.152 56.100 -0.355 0.000 1.016 141 R CB 0.084 30.090 30.300 -0.488 0.000 0.918 141 R HN 0.371 nan 8.270 nan 0.000 0.473 154 L N 1.335 122.635 121.223 0.128 0.000 2.292 154 L HA 0.706 5.047 4.340 0.001 0.000 0.284 154 L C 0.409 177.379 176.870 0.168 0.000 1.065 154 L CA -0.399 54.572 54.840 0.218 0.000 0.806 154 L CB 1.387 43.603 42.059 0.263 0.000 1.175 154 L HN 0.527 nan 8.230 nan 0.000 0.431 155 S N 3.006 118.778 115.700 0.120 0.000 2.570 155 S HA 0.776 5.247 4.470 0.001 0.000 0.270 155 S C -0.961 173.503 174.600 -0.227 0.000 1.149 155 S CA -0.878 57.301 58.200 -0.035 0.000 0.837 155 S CB 1.746 64.917 63.200 -0.048 0.000 1.124 155 S HN 0.404 nan 8.310 nan 0.000 0.465 156 I N 1.484 121.901 120.570 -0.254 0.000 2.509 156 I HA 0.606 4.777 4.170 0.001 0.000 0.293 156 I C -1.140 174.859 176.117 -0.197 0.000 1.020 156 I CA -1.126 59.978 61.300 -0.326 0.000 1.088 156 I CB 2.219 39.998 38.000 -0.368 0.000 1.267 156 I HN 0.501 nan 8.210 nan 0.000 0.430 157 V N 5.123 124.928 119.914 -0.181 0.000 2.487 157 V HA 0.429 4.550 4.120 0.001 0.000 0.298 157 V C -0.511 175.517 176.094 -0.110 0.000 1.028 157 V CA -0.785 61.440 62.300 -0.126 0.000 0.860 157 V CB 1.722 33.478 31.823 -0.112 0.000 0.991 157 V HN 0.626 nan 8.190 nan 0.000 0.427 158 N N 4.087 122.734 118.700 -0.088 0.000 2.400 158 N HA 0.448 5.189 4.740 0.001 0.000 0.288 158 N C -0.921 174.552 175.510 -0.062 0.000 1.024 158 N CA -0.611 52.394 53.050 -0.074 0.000 0.894 158 N CB 2.263 40.711 38.487 -0.066 0.000 1.173 158 N HN 0.407 nan 8.380 nan 0.000 0.487 159 L N 2.596 123.787 121.223 -0.055 0.000 2.295 159 L HA 0.252 4.593 4.340 0.001 0.000 0.288 159 L C 0.613 177.449 176.870 -0.055 0.000 1.079 159 L CA -0.058 54.752 54.840 -0.049 0.000 0.830 159 L CB -0.499 41.536 42.059 -0.038 0.000 1.200 159 L HN 0.559 nan 8.230 nan 0.000 0.438 160 C N 2.460 121.722 119.300 -0.064 0.000 1.860 160 C HA 0.528 4.988 4.460 0.001 0.000 0.305 160 C C 0.474 175.417 174.990 -0.079 0.000 2.992 160 C CA -0.517 58.450 59.018 -0.084 0.000 1.874 160 C CB 1.431 29.118 27.740 -0.089 0.000 2.420 160 C HN 0.742 nan 8.230 nan 0.000 0.313 161 D N -1.361 118.984 120.400 -0.091 0.000 2.891 161 D HA 0.408 5.049 4.640 0.001 0.000 0.224 161 D C 0.105 176.364 176.300 -0.067 0.000 1.321 161 D CA -0.172 53.787 54.000 -0.068 0.000 0.929 161 D CB 1.704 42.476 40.800 -0.047 0.000 1.551 161 D HN 0.524 nan 8.370 nan 0.000 0.574 162 A N 3.669 126.459 122.820 -0.050 0.000 2.121 162 A HA -0.052 4.269 4.320 0.001 0.000 0.218 162 A C 1.387 178.961 177.584 -0.017 0.000 1.154 162 A CA 0.845 52.861 52.037 -0.035 0.000 0.679 162 A CB -0.121 18.864 19.000 -0.025 0.000 0.795 162 A HN 0.522 nan 8.150 nan 0.000 0.458 163 M N -0.233 119.363 119.600 -0.006 0.000 2.738 163 M HA 0.184 4.665 4.480 0.001 0.000 0.295 163 M C 1.317 177.641 176.300 0.041 0.000 1.266 163 M CA -0.025 55.294 55.300 0.031 0.000 0.985 163 M CB -0.411 32.218 32.600 0.048 0.000 1.365 163 M HN 0.188 nan 8.290 nan 0.000 0.492 164 V N 0.987 120.894 119.914 -0.012 0.000 2.667 164 V HA -0.175 3.946 4.120 0.001 0.000 0.252 164 V C 1.256 177.402 176.094 0.087 0.000 1.065 164 V CA 1.874 64.148 62.300 -0.043 0.000 1.083 164 V CB 0.006 31.661 31.823 -0.279 0.000 0.692 164 V HN 0.385 nan 8.190 nan 0.000 0.468 165 D N -0.644 119.802 120.400 0.077 0.000 2.360 165 D HA 0.085 4.726 4.640 0.001 0.000 0.210 165 D C 0.700 177.066 176.300 0.112 0.000 1.047 165 D CA 0.307 54.386 54.000 0.132 0.000 0.854 165 D CB 0.308 41.163 40.800 0.091 0.000 0.936 165 D HN 0.534 nan 8.370 nan 0.000 0.514 166 Q N 1.283 121.145 119.800 0.102 0.000 2.943 166 Q HA 0.241 4.582 4.340 0.001 0.000 0.327 166 Q C -2.442 173.634 176.000 0.126 0.000 0.937 166 Q CA -1.384 54.483 55.803 0.106 0.000 0.914 166 Q CB 1.985 30.781 28.738 0.096 0.000 1.339 166 Q HN 0.066 nan 8.270 nan 0.000 0.417 167 P HA 0.108 nan 4.420 nan 0.000 0.276 167 P C -0.233 177.170 177.300 0.172 0.000 1.244 167 P CA -0.453 62.746 63.100 0.164 0.000 0.801 167 P CB 1.019 32.830 31.700 0.184 0.000 1.006 168 C N 2.355 121.749 119.300 0.157 0.000 2.653 168 C HA 0.174 4.635 4.460 0.001 0.000 0.421 168 C C 1.203 176.384 174.990 0.317 0.000 1.334 168 C CA -0.168 58.950 59.018 0.166 0.000 1.885 168 C CB -1.073 26.568 27.740 -0.164 0.000 2.645 168 C HN 0.603 nan 8.230 nan 0.000 0.601 169 M N 4.219 123.997 119.600 0.297 0.000 2.260 169 M HA 0.336 4.817 4.480 0.001 0.000 0.348 169 M C 0.972 177.450 176.300 0.298 0.000 1.342 169 M CA 1.296 56.745 55.300 0.250 0.000 1.040 169 M CB -0.329 32.379 32.600 0.180 0.000 1.810 169 M HN 1.133 nan 8.290 nan 0.000 0.453 170 A N 4.154 127.074 122.820 0.167 0.000 2.887 170 A HA -0.220 4.101 4.320 0.001 0.000 0.257 170 A C 0.147 177.669 177.584 -0.104 0.000 1.372 170 A CA 1.269 53.320 52.037 0.023 0.000 0.879 170 A CB -2.704 16.264 19.000 -0.054 0.000 1.082 170 A HN 0.793 nan 8.150 nan 0.000 0.703 171 F N 0.396 120.363 119.950 0.028 0.000 2.963 171 F HA 0.299 4.827 4.527 0.001 0.000 0.321 171 F C 1.714 177.568 175.800 0.089 0.000 1.234 171 F CA 0.665 58.683 58.000 0.030 0.000 1.296 171 F CB 0.302 39.332 39.000 0.050 0.000 0.981 171 F HN 0.193 nan 8.300 nan 0.000 0.507 172 S N 0.381 116.164 115.700 0.139 0.000 2.359 172 S HA -0.214 4.257 4.470 0.001 0.000 0.222 172 S C 2.251 176.905 174.600 0.090 0.000 1.038 172 S CA 1.542 59.802 58.200 0.100 0.000 1.051 172 S CB -0.310 62.916 63.200 0.043 0.000 0.944 172 S HN 0.457 nan 8.310 nan 0.000 0.433 173 L N -0.300 120.958 121.223 0.058 0.000 2.046 173 L HA -0.145 4.196 4.340 0.001 0.000 0.208 173 L C 2.362 179.273 176.870 0.069 0.000 1.077 173 L CA 1.592 56.453 54.840 0.035 0.000 0.747 173 L CB -0.541 41.517 42.059 -0.002 0.000 0.896 173 L HN 0.390 nan 8.230 nan 0.000 0.432 174 Y N 0.673 120.984 120.300 0.017 0.000 2.181 174 Y HA -0.289 4.262 4.550 0.001 0.000 0.288 174 Y C 2.473 178.446 175.900 0.120 0.000 1.146 174 Y CA 1.957 60.106 58.100 0.081 0.000 1.164 174 Y CB -0.402 38.175 38.460 0.194 0.000 0.982 174 Y HN 0.204 nan 8.280 nan 0.000 0.515 175 N N -0.246 118.513 118.700 0.099 0.000 2.120 175 N HA -0.204 4.537 4.740 0.001 0.000 0.188 175 N C 1.826 177.364 175.510 0.047 0.000 1.024 175 N CA 1.600 54.679 53.050 0.049 0.000 0.852 175 N CB -0.155 38.446 38.487 0.191 0.000 1.003 175 N HN 0.449 nan 8.380 nan 0.000 0.424 176 M N 0.089 119.705 119.600 0.026 0.000 2.117 176 M HA -0.076 4.405 4.480 0.001 0.000 0.262 176 M C 2.358 178.651 176.300 -0.011 0.000 1.065 176 M CA 1.655 56.960 55.300 0.008 0.000 1.114 176 M CB -0.502 32.092 32.600 -0.010 0.000 1.361 176 M HN 0.203 nan 8.290 nan 0.000 0.408 177 G N 0.487 109.249 108.800 -0.063 0.000 2.440 177 G HA2 -0.195 3.766 3.960 0.001 0.000 0.218 177 G HA3 -0.195 3.766 3.960 0.001 0.000 0.218 177 G C 1.685 176.509 174.900 -0.126 0.000 1.154 177 G CA 0.797 45.845 45.100 -0.088 0.000 0.767 177 G HN 0.235 nan 8.290 nan 0.000 0.552 178 K N 0.051 120.311 120.400 -0.234 0.000 2.155 178 K HA 0.013 4.334 4.320 0.001 0.000 0.203 178 K C 2.055 178.562 176.600 -0.155 0.000 1.052 178 K CA 0.550 56.689 56.287 -0.247 0.000 0.948 178 K CB -0.525 31.726 32.500 -0.414 0.000 0.728 178 K HN 0.414 nan 8.250 nan 0.000 0.448 179 H N 0.463 119.459 119.070 -0.124 0.000 2.357 179 H HA -0.013 4.544 4.556 0.001 0.000 0.301 179 H C 1.878 177.167 175.328 -0.064 0.000 1.082 179 H CA 1.531 57.534 56.048 -0.076 0.000 1.342 179 H CB 0.230 29.958 29.762 -0.057 0.000 1.389 179 H HN 0.171 nan 8.280 nan 0.000 0.511 180 A N 0.983 123.836 122.820 0.054 0.000 1.933 180 A HA -0.149 4.172 4.320 0.001 0.000 0.218 180 A C 2.450 180.025 177.584 -0.015 0.000 1.175 180 A CA 1.181 53.221 52.037 0.005 0.000 0.628 180 A CB -0.684 18.304 19.000 -0.020 0.000 0.814 180 A HN 0.291 nan 8.150 nan 0.000 0.444 181 L N -0.176 121.025 121.223 -0.035 0.000 2.093 181 L HA -0.083 4.257 4.340 0.001 0.000 0.208 181 L C 2.374 179.217 176.870 -0.044 0.000 1.085 181 L CA 1.593 56.409 54.840 -0.040 0.000 0.755 181 L CB -0.439 41.582 42.059 -0.064 0.000 0.904 181 L HN 0.163 nan 8.230 nan 0.000 0.435 182 V N -0.236 119.640 119.914 -0.062 0.000 2.343 182 V HA -0.208 3.913 4.120 0.001 0.000 0.247 182 V C 2.583 178.661 176.094 -0.026 0.000 1.051 182 V CA 1.727 63.990 62.300 -0.061 0.000 1.036 182 V CB -1.532 30.229 31.823 -0.103 0.000 0.654 182 V HN 0.610 nan 8.190 nan 0.000 0.451 183 G N -0.113 108.682 108.800 -0.008 0.000 2.421 183 G HA2 -0.263 3.698 3.960 0.001 0.000 0.216 183 G HA3 -0.263 3.698 3.960 0.001 0.000 0.216 183 G C 1.590 176.495 174.900 0.009 0.000 1.171 183 G CA 1.173 46.275 45.100 0.003 0.000 0.775 183 G HN 0.452 nan 8.290 nan 0.000 0.543 184 L N 1.003 122.234 121.223 0.014 0.000 2.017 184 L HA -0.033 4.308 4.340 0.001 0.000 0.208 184 L C 2.925 179.810 176.870 0.025 0.000 1.073 184 L CA 2.709 57.576 54.840 0.044 0.000 0.745 184 L CB -1.033 41.066 42.059 0.067 0.000 0.894 184 L HN 0.200 nan 8.230 nan 0.000 0.432 185 T N -0.557 113.996 114.554 -0.003 0.000 2.665 185 T HA -0.271 4.080 4.350 0.001 0.000 0.268 185 T C 1.830 176.524 174.700 -0.011 0.000 1.035 185 T CA 2.099 64.188 62.100 -0.018 0.000 1.151 185 T CB -0.284 68.564 68.868 -0.034 0.000 0.862 185 T HN 0.508 nan 8.240 nan 0.000 0.438 186 Q N 0.347 120.143 119.800 -0.006 0.000 2.079 186 Q HA -0.016 4.325 4.340 0.001 0.000 0.200 186 Q C 2.820 178.825 176.000 0.008 0.000 0.974 186 Q CA 1.279 57.080 55.803 -0.003 0.000 0.840 186 Q CB -0.156 28.581 28.738 -0.002 0.000 0.898 186 Q HN 0.366 nan 8.270 nan 0.000 0.430 187 S N 0.619 116.331 115.700 0.020 0.000 2.355 187 S HA -0.139 4.332 4.470 0.001 0.000 0.222 187 S C 2.035 176.662 174.600 0.045 0.000 1.031 187 S CA 1.062 59.283 58.200 0.035 0.000 0.993 187 S CB -0.245 62.983 63.200 0.047 0.000 0.859 187 S HN 0.492 nan 8.310 nan 0.000 0.453 188 A N 1.362 124.209 122.820 0.045 0.000 1.930 188 A HA 0.166 4.487 4.320 0.001 0.000 0.217 188 A C 2.311 179.912 177.584 0.029 0.000 1.175 188 A CA 1.606 53.667 52.037 0.040 0.000 0.627 188 A CB -0.976 18.038 19.000 0.024 0.000 0.815 188 A HN 0.502 nan 8.150 nan 0.000 0.443 189 A N -0.403 122.423 122.820 0.011 0.000 1.902 189 A HA -0.065 4.256 4.320 0.001 0.000 0.217 189 A C 2.143 179.733 177.584 0.009 0.000 1.181 189 A CA 1.746 53.783 52.037 -0.001 0.000 0.623 189 A CB -0.608 18.380 19.000 -0.020 0.000 0.818 189 A HN 0.637 nan 8.150 nan 0.000 0.443 190 L N -0.334 120.898 121.223 0.014 0.000 2.027 190 L HA -0.111 4.230 4.340 0.001 0.000 0.206 190 L C 2.311 179.207 176.870 0.043 0.000 1.074 190 L CA 2.616 57.467 54.840 0.019 0.000 0.745 190 L CB -0.396 41.674 42.059 0.018 0.000 0.898 190 L HN 0.587 nan 8.230 nan 0.000 0.433 191 E N -0.957 119.281 120.200 0.063 0.000 2.170 191 E HA -0.098 4.253 4.350 0.001 0.000 0.191 191 E C 1.959 178.659 176.600 0.168 0.000 0.981 191 E CA 0.650 57.110 56.400 0.100 0.000 0.830 191 E CB 0.014 29.769 29.700 0.092 0.000 0.775 191 E HN 0.561 nan 8.360 nan 0.000 0.470 192 L N -0.014 121.296 121.223 0.144 0.000 2.592 192 L HA 0.240 4.580 4.340 0.001 0.000 0.227 192 L C 2.283 179.283 176.870 0.216 0.000 1.127 192 L CA 0.228 55.197 54.840 0.214 0.000 0.884 192 L CB 0.036 42.161 42.059 0.110 0.000 1.065 192 L HN 0.113 nan 8.230 nan 0.000 0.457 193 A N 1.431 124.322 122.820 0.118 0.000 1.908 193 A HA -0.105 4.216 4.320 0.001 0.000 0.218 193 A C 0.039 177.652 177.584 0.047 0.000 1.181 193 A CA 1.486 53.559 52.037 0.060 0.000 0.627 193 A CB -1.580 17.424 19.000 0.006 0.000 0.818 193 A HN 0.281 nan 8.150 nan 0.000 0.445 194 P HA -0.136 nan 4.420 nan 0.000 0.219 194 P C 0.456 177.654 177.300 -0.169 0.000 1.146 194 P CA 1.002 64.035 63.100 -0.113 0.000 0.808 194 P CB -0.177 31.388 31.700 -0.225 0.000 0.779 195 Y N -1.650 118.659 120.300 0.016 0.000 2.490 195 Y HA 0.292 4.843 4.550 0.001 0.000 0.281 195 Y C 1.876 177.793 175.900 0.029 0.000 1.174 195 Y CA 0.562 58.674 58.100 0.021 0.000 1.295 195 Y CB -0.556 37.919 38.460 0.026 0.000 1.062 195 Y HN -0.019 nan 8.280 nan 0.000 0.522 196 G N 0.971 109.856 108.800 0.141 0.000 2.143 196 G HA2 -0.310 3.651 3.960 0.001 0.000 0.248 196 G HA3 -0.310 3.651 3.960 0.001 0.000 0.248 196 G C -0.012 174.958 174.900 0.116 0.000 0.991 196 G CA 0.096 45.256 45.100 0.099 0.000 0.689 196 G HN 0.341 nan 8.290 nan 0.000 0.522 197 I N 0.947 121.608 120.570 0.152 0.000 2.315 197 I HA 0.397 4.567 4.170 0.001 0.000 0.291 197 I C 0.925 177.090 176.117 0.080 0.000 1.006 197 I CA -0.691 60.702 61.300 0.154 0.000 1.265 197 I CB 0.931 39.065 38.000 0.224 0.000 1.387 197 I HN 0.017 nan 8.210 nan 0.000 0.475 198 R N 5.080 125.603 120.500 0.038 0.000 2.404 198 R HA 0.680 5.021 4.340 0.001 0.000 0.291 198 R C -1.109 175.165 176.300 -0.044 0.000 1.025 198 R CA -0.760 55.331 56.100 -0.015 0.000 0.991 198 R CB 1.878 32.155 30.300 -0.038 0.000 1.053 198 R HN 0.346 nan 8.270 nan 0.000 0.479 199 V N 3.461 123.344 119.914 -0.052 0.000 2.443 199 V HA 0.369 4.489 4.120 0.001 0.000 0.293 199 V C -0.453 175.602 176.094 -0.065 0.000 1.021 199 V CA -0.896 61.363 62.300 -0.069 0.000 0.848 199 V CB 1.401 33.193 31.823 -0.052 0.000 0.998 199 V HN 0.786 nan 8.190 nan 0.000 0.424 200 N N 2.191 120.846 118.700 -0.076 0.000 2.629 200 N HA 0.776 5.517 4.740 0.001 0.000 0.279 200 N C -0.344 175.131 175.510 -0.059 0.000 1.344 200 N CA -0.402 52.612 53.050 -0.061 0.000 0.789 200 N CB 2.804 41.254 38.487 -0.063 0.000 1.508 200 N HN 0.804 nan 8.380 nan 0.000 0.516 201 G N -0.444 108.330 108.800 -0.043 0.000 2.620 201 G HA2 0.559 4.520 3.960 0.001 0.000 0.301 201 G HA3 0.559 4.520 3.960 0.001 0.000 0.301 201 G C -1.343 173.539 174.900 -0.029 0.000 1.347 201 G CA -0.296 44.778 45.100 -0.044 0.000 0.971 201 G HN 0.247 nan 8.290 nan 0.000 0.488 202 V N 0.808 120.703 119.914 -0.033 0.000 2.417 202 V HA 0.706 4.827 4.120 0.001 0.000 0.291 202 V C 0.246 176.318 176.094 -0.036 0.000 1.024 202 V CA -0.668 61.618 62.300 -0.023 0.000 0.861 202 V CB 1.533 33.344 31.823 -0.018 0.000 0.985 202 V HN 1.123 nan 8.190 nan 0.000 0.436 203 A N 7.499 130.298 122.820 -0.034 0.000 2.399 203 A HA 0.810 5.131 4.320 0.001 0.000 0.327 203 A C -2.781 174.777 177.584 -0.044 0.000 1.367 203 A CA -1.636 50.374 52.037 -0.046 0.000 0.842 203 A CB 0.595 19.566 19.000 -0.049 0.000 1.142 203 A HN 0.597 nan 8.150 nan 0.000 0.495 204 P HA 0.296 nan 4.420 nan 0.000 0.275 204 P C 0.974 178.233 177.300 -0.069 0.000 1.228 204 P CA 0.159 63.222 63.100 -0.061 0.000 0.786 204 P CB 1.460 33.112 31.700 -0.079 0.000 0.927 205 G N 1.142 109.906 108.800 -0.061 0.000 2.682 205 G HA2 0.143 4.104 3.960 0.001 0.000 0.221 205 G HA3 0.143 4.104 3.960 0.001 0.000 0.221 205 G C -0.494 174.338 174.900 -0.113 0.000 1.386 205 G CA 0.171 45.236 45.100 -0.059 0.000 0.909 205 G HN 0.436 nan 8.290 nan 0.000 0.558 206 V N 0.964 120.824 119.914 -0.091 0.000 2.378 206 V HA 0.584 4.705 4.120 0.001 0.000 0.288 206 V C 0.159 176.191 176.094 -0.103 0.000 1.016 206 V CA -0.347 61.868 62.300 -0.141 0.000 0.840 206 V CB 1.049 32.818 31.823 -0.090 0.000 0.994 206 V HN 0.507 nan 8.190 nan 0.000 0.431 207 S N 4.442 120.061 115.700 -0.134 0.000 3.831 207 S HA 0.577 5.047 4.470 0.001 0.000 0.222 207 S C 0.056 174.596 174.600 -0.101 0.000 1.036 207 S CA -0.676 57.465 58.200 -0.098 0.000 1.519 207 S CB 0.502 63.645 63.200 -0.096 0.000 1.039 207 S HN 0.548 nan 8.310 nan 0.000 0.690 208 L N 2.750 123.920 121.223 -0.088 0.000 2.745 208 L HA 0.070 4.411 4.340 0.001 0.000 0.273 208 L C -0.464 176.343 176.870 -0.105 0.000 1.156 208 L CA -0.021 54.773 54.840 -0.077 0.000 0.982 208 L CB -0.667 41.356 42.059 -0.060 0.000 1.295 208 L HN 0.459 nan 8.230 nan 0.000 0.483 209 L N 6.065 127.235 121.223 -0.089 0.000 2.452 209 L HA 0.221 4.562 4.340 0.001 0.000 0.267 209 L C -1.620 175.213 176.870 -0.062 0.000 1.188 209 L CA -1.696 53.083 54.840 -0.102 0.000 0.821 209 L CB -0.027 41.994 42.059 -0.064 0.000 1.102 209 L HN 0.396 nan 8.230 nan 0.000 0.470 210 P HA -0.122 nan 4.420 nan 0.000 0.266 210 P C 0.689 177.996 177.300 0.013 0.000 1.186 210 P CA 0.075 63.175 63.100 0.000 0.000 0.767 210 P CB 0.582 32.308 31.700 0.045 0.000 0.820 211 V N 2.837 122.763 119.914 0.020 0.000 2.332 211 V HA -0.255 3.866 4.120 0.001 0.000 0.248 211 V C 1.733 177.841 176.094 0.023 0.000 1.055 211 V CA 2.709 65.019 62.300 0.017 0.000 1.038 211 V CB -1.092 30.741 31.823 0.017 0.000 0.651 211 V HN 0.676 nan 8.190 nan 0.000 0.450 212 A N -0.908 121.931 122.820 0.031 0.000 2.275 212 A HA 0.337 4.658 4.320 0.001 0.000 0.212 212 A C 1.331 178.938 177.584 0.039 0.000 1.201 212 A CA 0.030 52.087 52.037 0.032 0.000 0.843 212 A CB -0.375 18.644 19.000 0.032 0.000 0.873 212 A HN 0.581 nan 8.150 nan 0.000 0.492 213 M N 1.469 121.096 119.600 0.045 0.000 2.269 213 M HA 0.212 4.693 4.480 0.001 0.000 0.350 213 M C 0.783 177.115 176.300 0.053 0.000 1.429 213 M CA 0.053 55.388 55.300 0.058 0.000 1.063 213 M CB 0.345 32.982 32.600 0.061 0.000 1.841 213 M HN 0.348 nan 8.290 nan 0.000 0.455 214 G N 3.576 112.410 108.800 0.058 0.000 2.491 214 G HA2 0.028 3.989 3.960 0.001 0.000 0.238 214 G HA3 0.028 3.989 3.960 0.001 0.000 0.238 214 G C 0.575 175.508 174.900 0.055 0.000 1.277 214 G CA -0.490 44.639 45.100 0.050 0.000 0.851 214 G HN 0.862 nan 8.290 nan 0.000 0.573 215 E N 0.869 121.095 120.200 0.043 0.000 2.204 215 E HA -0.158 4.193 4.350 0.001 0.000 0.195 215 E C 2.436 179.065 176.600 0.048 0.000 0.990 215 E CA 1.233 57.659 56.400 0.043 0.000 0.821 215 E CB 0.107 29.825 29.700 0.030 0.000 0.750 215 E HN 0.853 nan 8.360 nan 0.000 0.477 216 E N 1.131 121.357 120.200 0.043 0.000 2.106 216 E HA -0.219 4.132 4.350 0.001 0.000 0.192 216 E C 1.811 178.441 176.600 0.051 0.000 0.984 216 E CA 1.157 57.580 56.400 0.038 0.000 0.806 216 E CB -0.307 29.410 29.700 0.028 0.000 0.750 216 E HN 0.362 nan 8.360 nan 0.000 0.458 217 E N 0.943 121.191 120.200 0.079 0.000 2.112 217 E HA -0.083 4.268 4.350 0.001 0.000 0.190 217 E C 2.083 178.808 176.600 0.209 0.000 0.979 217 E CA 0.490 56.966 56.400 0.128 0.000 0.814 217 E CB 0.156 29.950 29.700 0.155 0.000 0.762 217 E HN 0.177 nan 8.360 nan 0.000 0.460 218 K N 0.589 121.090 120.400 0.168 0.000 2.074 218 K HA -0.186 4.135 4.320 0.001 0.000 0.209 218 K C 1.710 178.407 176.600 0.161 0.000 1.048 218 K CA 1.657 58.047 56.287 0.171 0.000 0.926 218 K CB -0.111 32.445 32.500 0.093 0.000 0.713 218 K HN 0.096 nan 8.250 nan 0.000 0.444 219 D N 0.492 120.949 120.400 0.096 0.000 2.219 219 D HA -0.078 4.562 4.640 0.001 0.000 0.205 219 D C 1.643 177.965 176.300 0.037 0.000 0.970 219 D CA 0.980 55.016 54.000 0.060 0.000 0.851 219 D CB 0.110 40.930 40.800 0.033 0.000 0.943 219 D HN 0.149 nan 8.370 nan 0.000 0.488 220 K N -0.794 119.615 120.400 0.015 0.000 2.097 220 K HA -0.126 4.195 4.320 0.001 0.000 0.205 220 K C 2.020 178.519 176.600 -0.169 0.000 1.050 220 K CA 0.845 57.066 56.287 -0.109 0.000 0.938 220 K CB -0.111 32.275 32.500 -0.189 0.000 0.718 220 K HN 0.268 nan 8.250 nan 0.000 0.442 221 W N 1.214 122.511 121.300 -0.005 0.000 2.443 221 W HA 0.018 4.678 4.660 0.001 0.000 0.296 221 W C 2.306 178.815 176.519 -0.016 0.000 1.202 221 W CA 0.385 57.723 57.345 -0.012 0.000 1.312 221 W CB -0.070 29.382 29.460 -0.014 0.000 1.120 221 W HN -0.033 nan 8.180 nan 0.000 0.536 222 R N 0.344 120.963 120.500 0.198 0.000 2.091 222 R HA -0.149 4.191 4.340 0.001 0.000 0.238 222 R C 2.090 178.424 176.300 0.057 0.000 1.136 222 R CA 1.540 57.703 56.100 0.105 0.000 0.959 222 R CB -0.528 29.816 30.300 0.073 0.000 0.856 222 R HN 0.180 nan 8.270 nan 0.000 0.437 223 R N 0.695 121.211 120.500 0.026 0.000 2.193 223 R HA -0.089 4.251 4.340 0.001 0.000 0.229 223 R C 1.920 178.207 176.300 -0.021 0.000 1.110 223 R CA 1.069 57.164 56.100 -0.008 0.000 0.988 223 R CB -0.008 30.274 30.300 -0.031 0.000 0.871 223 R HN 0.230 nan 8.270 nan 0.000 0.458 224 K N 0.209 120.599 120.400 -0.016 0.000 2.288 224 K HA 0.014 4.334 4.320 0.001 0.000 0.201 224 K C 0.342 176.947 176.600 0.008 0.000 1.048 224 K CA 0.496 56.768 56.287 -0.025 0.000 0.956 224 K CB 0.305 32.790 32.500 -0.023 0.000 0.746 224 K HN -0.053 nan 8.250 nan 0.000 0.461 225 V N 3.248 123.182 119.914 0.034 0.000 2.427 225 V HA 0.035 4.156 4.120 0.001 0.000 0.268 225 V C -1.714 174.385 176.094 0.007 0.000 1.046 225 V CA -1.172 61.145 62.300 0.030 0.000 0.970 225 V CB 0.996 32.844 31.823 0.041 0.000 1.001 225 V HN 0.029 nan 8.190 nan 0.000 0.476 226 P HA -0.087 nan 4.420 nan 0.000 0.216 226 P C 0.486 177.783 177.300 -0.005 0.000 1.153 226 P CA 0.527 63.622 63.100 -0.009 0.000 0.848 226 P CB 0.204 31.896 31.700 -0.013 0.000 0.787 227 L N -0.093 121.128 121.223 -0.002 0.000 2.363 227 L HA 0.427 4.767 4.340 0.001 0.000 0.286 227 L C 1.229 178.098 176.870 -0.001 0.000 1.106 227 L CA 0.535 55.372 54.840 -0.004 0.000 0.859 227 L CB -1.065 40.991 42.059 -0.006 0.000 1.223 227 L HN 0.333 nan 8.230 nan 0.000 0.446 228 G N 3.684 112.483 108.800 -0.002 0.000 2.205 228 G HA2 -0.393 3.568 3.960 0.001 0.000 0.261 228 G HA3 -0.393 3.568 3.960 0.001 0.000 0.261 228 G C 0.806 175.708 174.900 0.003 0.000 0.980 228 G CA 0.324 45.424 45.100 -0.001 0.000 0.632 228 G HN 0.765 nan 8.290 nan 0.000 0.533 229 R N -0.959 119.544 120.500 0.005 0.000 3.423 229 R HA -0.196 4.145 4.340 0.001 0.000 0.271 229 R C 0.651 176.962 176.300 0.018 0.000 1.093 229 R CA 2.069 58.175 56.100 0.010 0.000 0.730 229 R CB -1.511 28.791 30.300 0.004 0.000 1.190 229 R HN 1.268 nan 8.270 nan 0.000 0.437 230 R N -0.879 119.633 120.500 0.020 0.000 2.752 230 R HA 0.408 4.749 4.340 0.001 0.000 0.271 230 R C -0.844 175.469 176.300 0.022 0.000 1.026 230 R CA -1.120 54.993 56.100 0.022 0.000 0.901 230 R CB 0.983 31.291 30.300 0.012 0.000 1.243 230 R HN 0.086 nan 8.270 nan 0.000 0.463 231 E N 1.439 121.649 120.200 0.018 0.000 2.314 231 E HA 0.423 4.774 4.350 0.001 0.000 0.262 231 E C -0.617 175.977 176.600 -0.011 0.000 1.093 231 E CA -0.593 55.808 56.400 0.002 0.000 0.908 231 E CB 1.241 30.936 29.700 -0.009 0.000 1.091 231 E HN 0.652 nan 8.360 nan 0.000 0.425 232 A N 1.740 124.545 122.820 -0.024 0.000 2.440 232 A HA 0.291 4.611 4.320 0.001 0.000 0.251 232 A C 0.512 178.079 177.584 -0.028 0.000 1.089 232 A CA 0.004 52.026 52.037 -0.026 0.000 0.779 232 A CB -0.083 18.898 19.000 -0.033 0.000 1.022 232 A HN 0.711 nan 8.150 nan 0.000 0.492 233 S N 1.804 117.491 115.700 -0.021 0.000 2.585 233 S HA 0.411 4.882 4.470 0.001 0.000 0.273 233 S C 1.231 175.817 174.600 -0.024 0.000 1.339 233 S CA -0.115 58.073 58.200 -0.020 0.000 1.028 233 S CB 1.166 64.358 63.200 -0.014 0.000 0.906 233 S HN 1.601 nan 8.310 nan 0.000 0.528 234 A N 1.370 124.175 122.820 -0.024 0.000 2.019 234 A HA -0.033 4.288 4.320 0.001 0.000 0.219 234 A C 1.923 179.497 177.584 -0.018 0.000 1.164 234 A CA 1.570 53.592 52.037 -0.025 0.000 0.644 234 A CB -0.920 18.066 19.000 -0.022 0.000 0.805 234 A HN 0.894 nan 8.150 nan 0.000 0.449 235 E N -0.168 120.024 120.200 -0.013 0.000 2.107 235 E HA -0.138 4.213 4.350 0.001 0.000 0.191 235 E C 2.144 178.739 176.600 -0.008 0.000 0.982 235 E CA 1.275 57.670 56.400 -0.007 0.000 0.809 235 E CB -0.246 29.452 29.700 -0.004 0.000 0.756 235 E HN 0.751 nan 8.360 nan 0.000 0.459 236 Q N -0.180 119.612 119.800 -0.012 0.000 2.119 236 Q HA -0.101 4.239 4.340 0.001 0.000 0.201 236 Q C 1.862 177.854 176.000 -0.013 0.000 0.972 236 Q CA 0.797 56.592 55.803 -0.013 0.000 0.847 236 Q CB 0.023 28.751 28.738 -0.017 0.000 0.903 236 Q HN 0.263 nan 8.270 nan 0.000 0.433 237 I N 0.630 121.190 120.570 -0.018 0.000 2.179 237 I HA -0.220 3.951 4.170 0.001 0.000 0.242 237 I C 2.316 178.426 176.117 -0.011 0.000 1.088 237 I CA 1.338 62.626 61.300 -0.019 0.000 1.357 237 I CB -1.572 36.410 38.000 -0.030 0.000 1.051 237 I HN 0.122 nan 8.210 nan 0.000 0.409 238 A N 0.448 123.261 122.820 -0.011 0.000 1.972 238 A HA -0.213 4.107 4.320 0.001 0.000 0.219 238 A C 1.991 179.578 177.584 0.005 0.000 1.169 238 A CA 1.765 53.796 52.037 -0.009 0.000 0.635 238 A CB -0.576 18.419 19.000 -0.009 0.000 0.810 238 A HN 0.349 nan 8.150 nan 0.000 0.446 239 D N 0.056 120.463 120.400 0.012 0.000 2.144 239 D HA -0.068 4.573 4.640 0.001 0.000 0.199 239 D C 2.179 178.518 176.300 0.065 0.000 0.984 239 D CA 1.503 55.520 54.000 0.029 0.000 0.834 239 D CB -0.278 40.528 40.800 0.010 0.000 0.955 239 D HN 0.438 nan 8.370 nan 0.000 0.465 240 A N 0.289 123.143 122.820 0.057 0.000 1.968 240 A HA -0.058 4.263 4.320 0.001 0.000 0.217 240 A C 2.482 180.141 177.584 0.125 0.000 1.169 240 A CA 0.692 52.796 52.037 0.112 0.000 0.638 240 A CB -0.398 18.641 19.000 0.065 0.000 0.812 240 A HN 0.127 nan 8.150 nan 0.000 0.446 241 V N 0.577 120.519 119.914 0.045 0.000 2.307 241 V HA -0.217 3.904 4.120 0.001 0.000 0.245 241 V C 2.410 178.495 176.094 -0.015 0.000 1.045 241 V CA 1.601 63.898 62.300 -0.006 0.000 1.024 241 V CB -0.603 31.195 31.823 -0.041 0.000 0.651 241 V HN 0.498 nan 8.190 nan 0.000 0.449 242 I N -0.199 120.379 120.570 0.013 0.000 2.208 242 I HA -0.250 3.921 4.170 0.001 0.000 0.245 242 I C 2.376 178.540 176.117 0.079 0.000 1.097 242 I CA 1.934 63.248 61.300 0.023 0.000 1.363 242 I CB -1.161 36.865 38.000 0.045 0.000 1.051 242 I HN 0.409 nan 8.210 nan 0.000 0.413 243 F N 1.742 121.685 119.950 -0.013 0.000 2.134 243 F HA -0.157 4.371 4.527 0.001 0.000 0.299 243 F C 2.276 178.076 175.800 0.001 0.000 1.097 243 F CA 1.526 59.526 58.000 -0.001 0.000 1.264 243 F CB -0.491 38.508 39.000 -0.002 0.000 1.001 243 F HN -0.082 nan 8.300 nan 0.000 0.479 244 L N 0.214 121.289 121.223 -0.246 0.000 2.291 244 L HA -0.104 4.237 4.340 0.001 0.000 0.214 244 L C 2.208 178.934 176.870 -0.239 0.000 1.120 244 L CA 0.956 55.593 54.840 -0.338 0.000 0.799 244 L CB -0.484 41.492 42.059 -0.138 0.000 0.925 244 L HN 0.290 nan 8.230 nan 0.000 0.446 245 V N -4.712 115.108 119.914 -0.157 0.000 3.506 245 V HA 0.116 4.237 4.120 0.001 0.000 0.263 245 V C 1.376 177.452 176.094 -0.030 0.000 1.203 245 V CA 0.184 62.430 62.300 -0.090 0.000 1.133 245 V CB -0.369 31.385 31.823 -0.115 0.000 0.802 245 V HN 0.358 nan 8.190 nan 0.000 0.459 246 S N 0.969 116.627 115.700 -0.071 0.000 2.634 246 S HA 0.517 4.988 4.470 0.001 0.000 0.261 246 S C 1.443 176.013 174.600 -0.050 0.000 1.271 246 S CA 0.252 58.442 58.200 -0.017 0.000 0.985 246 S CB 0.932 64.141 63.200 0.014 0.000 0.968 246 S HN 0.594 nan 8.310 nan 0.000 0.568 247 G N 0.089 108.886 108.800 -0.004 0.000 2.598 247 G HA2 -0.028 3.933 3.960 0.001 0.000 0.215 247 G HA3 -0.028 3.933 3.960 0.001 0.000 0.215 247 G C 1.105 176.004 174.900 -0.001 0.000 1.131 247 G CA 0.372 45.471 45.100 -0.001 0.000 0.785 247 G HN 0.690 nan 8.290 nan 0.000 0.539 248 S N 0.132 115.834 115.700 0.003 0.000 2.607 248 S HA 0.285 4.756 4.470 0.001 0.000 0.224 248 S C 1.662 176.239 174.600 -0.038 0.000 0.969 248 S CA 0.593 58.832 58.200 0.066 0.000 0.927 248 S CB 0.222 63.566 63.200 0.241 0.000 0.772 248 S HN 0.537 nan 8.310 nan 0.000 0.533 249 A N 0.316 122.999 122.820 -0.228 0.000 2.616 249 A HA 0.324 4.645 4.320 0.001 0.000 0.294 249 A C 1.144 178.652 177.584 -0.127 0.000 1.091 249 A CA -0.398 51.443 52.037 -0.326 0.000 0.971 249 A CB 0.130 18.646 19.000 -0.807 0.000 1.222 249 A HN 0.286 nan 8.150 nan 0.000 0.521 250 Q N -1.387 118.397 119.800 -0.027 0.000 2.488 250 Q HA -0.079 4.262 4.340 0.001 0.000 0.211 250 Q C 0.687 176.745 176.000 0.096 0.000 0.967 250 Q CA 0.992 56.809 55.803 0.023 0.000 0.926 250 Q CB -0.045 28.717 28.738 0.040 0.000 0.992 250 Q HN 0.818 nan 8.270 nan 0.000 0.506 251 Y N -0.056 120.226 120.300 -0.030 0.000 2.458 251 Y HA 0.239 4.790 4.550 0.001 0.000 0.256 251 Y C 0.209 176.101 175.900 -0.014 0.000 1.159 251 Y CA -0.333 57.760 58.100 -0.011 0.000 1.261 251 Y CB 0.743 39.205 38.460 0.003 0.000 1.119 251 Y HN -0.112 nan 8.280 nan 0.000 0.524 252 I N 1.043 121.603 120.570 -0.016 0.000 2.301 252 I HA 0.219 4.390 4.170 0.001 0.000 0.292 252 I C 0.102 176.162 176.117 -0.095 0.000 1.046 252 I CA 0.035 61.302 61.300 -0.054 0.000 1.282 252 I CB 0.975 38.953 38.000 -0.037 0.000 1.409 252 I HN -0.082 nan 8.210 nan 0.000 0.484 253 T N 3.659 118.146 114.554 -0.111 0.000 2.916 253 T HA 0.549 4.900 4.350 0.001 0.000 0.305 253 T C 0.544 175.203 174.700 -0.068 0.000 1.119 253 T CA 0.327 62.373 62.100 -0.090 0.000 1.008 253 T CB 1.557 70.367 68.868 -0.096 0.000 1.129 253 T HN 0.911 nan 8.240 nan 0.000 0.480 254 G N 2.343 111.113 108.800 -0.049 0.000 2.162 254 G HA2 -0.225 3.736 3.960 0.001 0.000 0.260 254 G HA3 -0.225 3.736 3.960 0.001 0.000 0.260 254 G C 0.176 175.060 174.900 -0.027 0.000 0.976 254 G CA 0.468 45.547 45.100 -0.035 0.000 0.655 254 G HN 0.939 nan 8.290 nan 0.000 0.533 255 S N -0.231 115.454 115.700 -0.024 0.000 2.554 255 S HA 0.709 5.179 4.470 0.001 0.000 0.278 255 S C 0.196 174.791 174.600 -0.008 0.000 1.242 255 S CA -0.339 57.858 58.200 -0.007 0.000 1.051 255 S CB 1.660 64.868 63.200 0.013 0.000 0.986 255 S HN 0.368 nan 8.310 nan 0.000 0.502 256 I N 3.052 123.619 120.570 -0.005 0.000 2.382 256 I HA 0.371 4.542 4.170 0.001 0.000 0.286 256 I C -0.693 175.425 176.117 0.003 0.000 1.002 256 I CA -0.303 60.990 61.300 -0.012 0.000 1.135 256 I CB 1.040 39.022 38.000 -0.030 0.000 1.288 256 I HN 0.466 nan 8.210 nan 0.000 0.448 257 I N 6.753 127.331 120.570 0.013 0.000 2.297 257 I HA 0.229 4.399 4.170 0.001 0.000 0.291 257 I C 0.273 176.393 176.117 0.005 0.000 1.033 257 I CA -0.646 60.669 61.300 0.025 0.000 1.253 257 I CB 0.591 38.630 38.000 0.065 0.000 1.396 257 I HN 0.452 nan 8.210 nan 0.000 0.476 258 K N 4.965 125.364 120.400 -0.003 0.000 2.416 258 K HA 0.264 4.584 4.320 0.001 0.000 0.283 258 K C -0.533 176.059 176.600 -0.012 0.000 1.037 258 K CA -0.029 56.252 56.287 -0.011 0.000 0.995 258 K CB 0.940 33.434 32.500 -0.010 0.000 0.938 258 K HN 0.380 nan 8.250 nan 0.000 0.475 259 V N 4.663 124.566 119.914 -0.018 0.000 2.271 259 V HA 0.067 4.188 4.120 0.001 0.000 0.259 259 V C -0.186 175.895 176.094 -0.023 0.000 1.030 259 V CA -0.459 61.830 62.300 -0.020 0.000 0.957 259 V CB 0.438 32.249 31.823 -0.020 0.000 1.186 259 V HN 0.902 nan 8.190 nan 0.000 0.471 260 D N 1.370 121.760 120.400 -0.017 0.000 2.520 260 D HA 0.131 4.772 4.640 0.001 0.000 0.223 260 D C 1.339 177.638 176.300 -0.003 0.000 1.186 260 D CA 0.453 54.446 54.000 -0.012 0.000 0.821 260 D CB 0.778 41.574 40.800 -0.008 0.000 1.072 260 D HN 0.598 nan 8.370 nan 0.000 0.518 261 G N 0.768 109.564 108.800 -0.006 0.000 2.283 261 G HA2 -0.075 3.886 3.960 0.001 0.000 0.280 261 G HA3 -0.075 3.886 3.960 0.001 0.000 0.280 261 G C 1.233 176.133 174.900 0.000 0.000 1.029 261 G CA 0.756 45.854 45.100 -0.003 0.000 0.840 261 G HN 1.419 nan 8.290 nan 0.000 0.505 262 G N -1.990 106.811 108.800 0.001 0.000 2.143 262 G HA2 -0.157 3.804 3.960 0.001 0.000 0.249 262 G HA3 -0.157 3.804 3.960 0.001 0.000 0.249 262 G C 1.127 176.032 174.900 0.007 0.000 0.981 262 G CA 0.972 46.073 45.100 0.002 0.000 0.665 262 G HN 1.574 nan 8.290 nan 0.000 0.528 263 L N 1.960 123.193 121.223 0.018 0.000 2.046 263 L HA 0.071 4.412 4.340 0.001 0.000 0.208 263 L C 2.873 179.765 176.870 0.038 0.000 1.077 263 L CA 3.205 58.066 54.840 0.036 0.000 0.747 263 L CB -0.538 41.558 42.059 0.061 0.000 0.896 263 L HN 0.748 nan 8.230 nan 0.000 0.432 264 S N -1.406 114.313 115.700 0.032 0.000 2.547 264 S HA -0.085 4.386 4.470 0.001 0.000 0.235 264 S C 1.644 176.263 174.600 0.032 0.000 0.980 264 S CA 1.037 59.258 58.200 0.035 0.000 0.941 264 S CB -0.728 62.486 63.200 0.023 0.000 0.763 264 S HN 0.526 nan 8.310 nan 0.000 0.532 265 L N 1.003 122.239 121.223 0.022 0.000 2.585 265 L HA 0.311 4.652 4.340 0.001 0.000 0.226 265 L C -0.119 176.759 176.870 0.012 0.000 1.113 265 L CA -0.224 54.629 54.840 0.022 0.000 0.876 265 L CB 0.108 42.176 42.059 0.015 0.000 1.072 265 L HN 0.144 nan 8.230 nan 0.000 0.468 266 V N 0.704 120.611 119.914 -0.012 0.000 2.432 266 V HA 0.081 4.201 4.120 0.001 0.000 0.271 266 V C 0.177 176.236 176.094 -0.058 0.000 1.046 266 V CA -0.812 61.436 62.300 -0.086 0.000 0.945 266 V CB 0.207 31.969 31.823 -0.101 0.000 0.992 266 V HN 0.362 nan 8.190 nan 0.000 0.471 267 H N 3.422 122.499 119.070 0.012 0.000 2.603 267 H HA 0.705 5.262 4.556 0.001 0.000 0.370 267 H C 0.457 175.787 175.328 0.003 0.000 1.225 267 H CA 0.025 56.079 56.048 0.011 0.000 1.410 267 H CB 0.383 30.150 29.762 0.008 0.000 1.495 267 H HN 0.774 nan 8.280 nan 0.000 0.602 268 A N 0.000 122.950 122.820 0.217 0.000 2.254 268 A HA 0.000 4.321 4.320 0.001 0.000 0.244 268 A CA 0.000 52.114 52.037 0.128 0.000 0.836 268 A CB 0.000 19.057 19.000 0.094 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486