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_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 0.000 176.544 176.600 -0.093 0.000 1.382 2 E CA 0.000 56.369 56.400 -0.052 0.000 0.976 2 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 3 A N 5.056 127.804 122.820 -0.119 0.000 2.363 3 A HA 0.600 4.921 4.320 0.001 0.000 0.270 3 A C -2.207 175.245 177.584 -0.220 0.000 1.121 3 A CA -1.057 50.866 52.037 -0.190 0.000 0.800 3 A CB 0.147 19.024 19.000 -0.204 0.000 1.052 3 A HN 0.350 nan 8.150 nan 0.000 0.493 4 P HA 0.351 nan 4.420 nan 0.000 0.270 4 P C -0.476 176.736 177.300 -0.147 0.000 1.223 4 P CA 0.086 63.034 63.100 -0.253 0.000 0.785 4 P CB 0.911 32.340 31.700 -0.453 0.000 0.923 5 A N 0.761 123.583 122.820 0.004 0.000 2.374 5 A HA 0.767 5.087 4.320 0.001 0.000 0.317 5 A C -0.898 176.790 177.584 0.173 0.000 1.094 5 A CA -0.600 51.448 52.037 0.018 0.000 0.765 5 A CB 1.487 20.477 19.000 -0.016 0.000 1.268 5 A HN 0.605 nan 8.150 nan 0.000 0.438 6 A N 0.958 123.860 122.820 0.136 0.000 2.449 6 A HA 0.683 5.004 4.320 0.001 0.000 0.302 6 A C -1.153 176.492 177.584 0.101 0.000 1.048 6 A CA -0.442 51.641 52.037 0.076 0.000 0.708 6 A CB 1.468 20.406 19.000 -0.103 0.000 1.274 6 A HN 1.164 nan 8.150 nan 0.000 0.410 7 V N 2.458 122.425 119.914 0.089 0.000 2.370 7 V HA 0.457 4.577 4.120 0.001 0.000 0.283 7 V C -0.467 175.648 176.094 0.036 0.000 1.023 7 V CA -0.337 62.019 62.300 0.093 0.000 0.857 7 V CB 1.447 33.336 31.823 0.109 0.000 0.985 7 V HN 0.647 nan 8.190 nan 0.000 0.443 8 V N 4.496 124.447 119.914 0.062 0.000 2.378 8 V HA 0.414 4.534 4.120 0.001 0.000 0.288 8 V C 0.446 176.603 176.094 0.106 0.000 1.016 8 V CA -0.601 61.727 62.300 0.047 0.000 0.840 8 V CB 1.887 33.733 31.823 0.039 0.000 0.994 8 V HN 0.982 nan 8.190 nan 0.000 0.431 9 T N 0.916 115.513 114.554 0.071 0.000 2.904 9 T HA 0.518 4.868 4.350 0.001 0.000 0.290 9 T C 1.053 175.904 174.700 0.251 0.000 1.018 9 T CA 0.364 62.554 62.100 0.150 0.000 1.075 9 T CB 1.318 70.136 68.868 -0.084 0.000 0.986 9 T HN 1.946 nan 8.240 nan 0.000 0.523 10 G N 1.097 110.178 108.800 0.468 0.000 2.366 10 G HA2 -0.033 3.928 3.960 0.001 0.000 0.299 10 G HA3 -0.033 3.928 3.960 0.001 0.000 0.299 10 G C 0.684 175.673 174.900 0.148 0.000 1.020 10 G CA 0.057 45.303 45.100 0.244 0.000 1.026 10 G HN 1.548 nan 8.290 nan 0.000 0.512 11 A N -0.962 121.948 122.820 0.150 0.000 2.275 11 A HA 0.701 5.022 4.320 0.001 0.000 0.212 11 A C 2.363 179.986 177.584 0.064 0.000 1.201 11 A CA 1.281 53.377 52.037 0.098 0.000 0.843 11 A CB -0.070 18.994 19.000 0.107 0.000 0.873 11 A HN 1.696 nan 8.150 nan 0.000 0.492 12 A N -0.148 122.709 122.820 0.062 0.000 1.968 12 A HA 0.157 4.478 4.320 0.001 0.000 0.217 12 A C 1.062 178.647 177.584 0.001 0.000 1.169 12 A CA 0.971 53.016 52.037 0.014 0.000 0.638 12 A CB 0.067 19.063 19.000 -0.008 0.000 0.812 12 A HN 0.419 nan 8.150 nan 0.000 0.446 13 K N -2.268 118.142 120.400 0.017 0.000 2.482 13 K HA 0.585 4.906 4.320 0.001 0.000 0.257 13 K C -0.028 176.577 176.600 0.009 0.000 0.969 13 K CA -0.971 55.321 56.287 0.008 0.000 0.842 13 K CB 2.195 34.701 32.500 0.009 0.000 1.359 13 K HN 0.270 nan 8.250 nan 0.000 0.441 14 R N -0.313 120.187 120.500 -0.001 0.000 3.910 14 R HA -0.319 4.021 4.340 0.001 0.000 0.415 14 R C 1.506 177.801 176.300 -0.007 0.000 0.241 14 R CA 1.644 57.739 56.100 -0.008 0.000 1.327 14 R CB -1.538 28.755 30.300 -0.012 0.000 1.012 14 R HN 0.636 nan 8.270 nan 0.000 0.557 15 I N 0.348 120.910 120.570 -0.013 0.000 2.179 15 I HA -0.198 3.972 4.170 0.001 0.000 0.242 15 I C 2.531 178.646 176.117 -0.003 0.000 1.088 15 I CA 1.881 63.172 61.300 -0.014 0.000 1.357 15 I CB -0.685 37.298 38.000 -0.027 0.000 1.051 15 I HN 0.767 nan 8.210 nan 0.000 0.409 16 G N 0.568 109.374 108.800 0.009 0.000 2.440 16 G HA2 -0.294 3.667 3.960 0.001 0.000 0.218 16 G HA3 -0.294 3.667 3.960 0.001 0.000 0.218 16 G C 1.800 176.713 174.900 0.022 0.000 1.154 16 G CA 0.737 45.851 45.100 0.023 0.000 0.767 16 G HN 0.279 nan 8.290 nan 0.000 0.552 17 R N 0.505 121.016 120.500 0.018 0.000 2.073 17 R HA 0.008 4.348 4.340 0.001 0.000 0.234 17 R C 2.885 179.189 176.300 0.006 0.000 1.134 17 R CA 1.461 57.568 56.100 0.011 0.000 0.952 17 R CB -0.407 29.895 30.300 0.003 0.000 0.850 17 R HN 0.294 nan 8.270 nan 0.000 0.433 18 A N 0.824 123.645 122.820 0.003 0.000 1.972 18 A HA -0.111 4.210 4.320 0.001 0.000 0.219 18 A C 2.109 179.696 177.584 0.004 0.000 1.169 18 A CA 1.180 53.218 52.037 0.003 0.000 0.635 18 A CB -0.390 18.609 19.000 -0.001 0.000 0.810 18 A HN 0.357 nan 8.150 nan 0.000 0.446 19 I N -0.455 120.115 120.570 -0.001 0.000 2.252 19 I HA -0.230 3.940 4.170 0.001 0.000 0.245 19 I C 2.951 179.063 176.117 -0.009 0.000 1.102 19 I CA 0.953 62.246 61.300 -0.011 0.000 1.385 19 I CB -0.307 37.680 38.000 -0.021 0.000 1.064 19 I HN 0.343 nan 8.210 nan 0.000 0.414 20 A N 0.446 123.270 122.820 0.006 0.000 1.902 20 A HA -0.141 4.179 4.320 0.001 0.000 0.217 20 A C 2.441 180.052 177.584 0.045 0.000 1.181 20 A CA 1.650 53.699 52.037 0.021 0.000 0.623 20 A CB -0.930 18.087 19.000 0.028 0.000 0.818 20 A HN 0.223 nan 8.150 nan 0.000 0.443 21 V N 0.210 120.144 119.914 0.034 0.000 2.261 21 V HA -0.278 3.843 4.120 0.001 0.000 0.246 21 V C 2.508 178.657 176.094 0.090 0.000 1.047 21 V CA 2.364 64.696 62.300 0.054 0.000 1.015 21 V CB -0.646 31.194 31.823 0.028 0.000 0.642 21 V HN 0.521 nan 8.190 nan 0.000 0.446 22 K N -0.479 119.954 120.400 0.055 0.000 2.097 22 K HA -0.128 4.192 4.320 0.001 0.000 0.206 22 K C 2.144 178.782 176.600 0.064 0.000 1.049 22 K CA 1.348 57.667 56.287 0.052 0.000 0.933 22 K CB -0.325 32.192 32.500 0.029 0.000 0.717 22 K HN 0.356 nan 8.250 nan 0.000 0.442 23 L N 0.090 121.336 121.223 0.038 0.000 2.046 23 L HA -0.234 4.107 4.340 0.001 0.000 0.208 23 L C 2.718 179.694 176.870 0.176 0.000 1.077 23 L CA 1.270 56.123 54.840 0.021 0.000 0.747 23 L CB -0.548 41.424 42.059 -0.145 0.000 0.896 23 L HN 0.388 nan 8.230 nan 0.000 0.432 24 H N 0.210 119.317 119.070 0.062 0.000 2.353 24 H HA -0.177 4.379 4.556 0.001 0.000 0.300 24 H C 2.126 177.486 175.328 0.052 0.000 1.090 24 H CA 1.774 57.857 56.048 0.058 0.000 1.327 24 H CB 0.262 30.041 29.762 0.029 0.000 1.383 24 H HN 0.452 nan 8.280 nan 0.000 0.508 25 Q N -0.471 119.386 119.800 0.096 0.000 2.224 25 Q HA -0.071 4.270 4.340 0.001 0.000 0.203 25 Q C 1.811 177.816 176.000 0.007 0.000 0.970 25 Q CA 1.624 57.447 55.803 0.034 0.000 0.865 25 Q CB 0.224 29.001 28.738 0.065 0.000 0.922 25 Q HN 0.377 nan 8.270 nan 0.000 0.445 26 T N -1.149 113.441 114.554 0.060 0.000 3.113 26 T HA 0.108 4.458 4.350 0.001 0.000 0.256 26 T C 1.086 175.792 174.700 0.009 0.000 1.131 26 T CA 0.792 62.942 62.100 0.084 0.000 1.074 26 T CB 0.287 69.278 68.868 0.204 0.000 0.944 26 T HN 0.578 nan 8.240 nan 0.000 0.516 27 G N 0.302 109.063 108.800 -0.066 0.000 2.163 27 G HA2 -0.205 3.755 3.960 0.001 0.000 0.213 27 G HA3 -0.205 3.755 3.960 0.001 0.000 0.213 27 G C -0.112 174.640 174.900 -0.245 0.000 0.991 27 G CA -0.703 44.280 45.100 -0.195 0.000 0.653 27 G HN 0.501 nan 8.290 nan 0.000 0.518 28 Y N 1.108 121.307 120.300 -0.168 0.000 2.304 28 Y HA 0.583 5.133 4.550 0.000 0.000 0.327 28 Y C 1.470 177.252 175.900 -0.197 0.000 1.209 28 Y CA -0.202 57.805 58.100 -0.155 0.000 1.299 28 Y CB 0.627 39.035 38.460 -0.086 0.000 1.249 28 Y HN 0.091 nan 8.280 nan 0.000 0.519 29 R N 2.091 122.487 120.500 -0.173 0.000 2.297 29 R HA 0.529 4.870 4.340 0.001 0.000 0.308 29 R C -1.131 174.969 176.300 -0.333 0.000 1.029 29 R CA -0.826 54.993 56.100 -0.467 0.000 0.929 29 R CB 0.917 30.490 30.300 -1.212 0.000 1.046 29 R HN 0.503 nan 8.270 nan 0.000 0.461 30 V N -0.150 119.722 119.914 -0.070 0.000 2.604 30 V HA 0.522 4.643 4.120 0.001 0.000 0.305 30 V C -0.148 176.146 176.094 0.334 0.000 1.043 30 V CA -0.992 61.392 62.300 0.139 0.000 0.888 30 V CB 2.001 33.898 31.823 0.123 0.000 0.995 30 V HN 0.381 nan 8.190 nan 0.000 0.429 31 V N 5.832 125.935 119.914 0.315 0.000 2.364 31 V HA 0.388 4.508 4.120 0.001 0.000 0.272 31 V C 0.070 176.284 176.094 0.199 0.000 1.036 31 V CA -0.372 62.091 62.300 0.271 0.000 0.880 31 V CB 1.198 33.160 31.823 0.232 0.000 0.991 31 V HN 0.725 nan 8.190 nan 0.000 0.460 32 I N 5.461 126.145 120.570 0.190 0.000 2.269 32 I HA 0.214 4.384 4.170 0.001 0.000 0.293 32 I C 0.492 176.757 176.117 0.247 0.000 1.106 32 I CA -0.012 61.397 61.300 0.182 0.000 1.248 32 I CB -0.146 37.933 38.000 0.131 0.000 1.444 32 I HN 0.663 nan 8.210 nan 0.000 0.497 33 H N 8.430 127.588 119.070 0.146 0.000 2.610 33 H HA 0.289 4.845 4.556 0.001 0.000 0.336 33 H C -1.423 174.025 175.328 0.201 0.000 1.087 33 H CA -0.006 56.112 56.048 0.118 0.000 1.405 33 H CB 1.002 30.796 29.762 0.053 0.000 1.460 33 H HN 0.546 nan 8.280 nan 0.000 0.538 34 Y N 2.184 122.071 120.300 -0.687 0.000 2.609 34 Y HA 0.270 4.821 4.550 0.001 0.000 0.342 34 Y C 0.289 175.903 175.900 -0.477 0.000 1.058 34 Y CA -0.985 56.824 58.100 -0.485 0.000 1.055 34 Y CB 1.223 39.576 38.460 -0.178 0.000 1.292 34 Y HN 0.685 nan 8.280 nan 0.000 0.476 35 H N 0.152 119.109 119.070 -0.188 0.000 2.311 35 H HA 0.252 4.808 4.556 0.001 0.000 0.289 35 H C 0.064 175.431 175.328 0.065 0.000 1.022 35 H CA 0.533 56.514 56.048 -0.111 0.000 1.416 35 H CB 0.653 30.417 29.762 0.004 0.000 1.480 35 H HN 0.739 nan 8.280 nan 0.000 0.609 36 N N 0.200 118.858 118.700 -0.070 0.000 2.332 36 N HA 0.041 4.781 4.740 0.001 0.000 0.190 36 N C 0.054 175.586 175.510 0.036 0.000 1.117 36 N CA 0.146 53.136 53.050 -0.101 0.000 0.883 36 N CB 0.842 39.202 38.487 -0.212 0.000 1.089 36 N HN 0.005 nan 8.380 nan 0.000 0.480 37 S N 1.427 117.172 115.700 0.076 0.000 4.175 37 S HA 0.275 4.745 4.470 0.001 0.000 0.193 37 S C 1.365 175.820 174.600 -0.240 0.000 1.373 37 S CA -0.265 57.914 58.200 -0.034 0.000 0.908 37 S CB 0.068 63.259 63.200 -0.014 0.000 1.547 37 S HN 0.329 nan 8.310 nan 0.000 0.440 38 A N 2.052 124.715 122.820 -0.261 0.000 1.898 38 A HA -0.097 4.223 4.320 0.001 0.000 0.216 38 A C 2.041 179.374 177.584 -0.419 0.000 1.181 38 A CA 0.963 52.672 52.037 -0.548 0.000 0.620 38 A CB -0.225 18.679 19.000 -0.160 0.000 0.819 38 A HN 0.613 nan 8.150 nan 0.000 0.442 39 E N -0.248 119.818 120.200 -0.224 0.000 2.072 39 E HA -0.084 4.266 4.350 0.001 0.000 0.191 39 E C 2.316 178.820 176.600 -0.159 0.000 0.985 39 E CA 0.882 57.188 56.400 -0.158 0.000 0.801 39 E CB -0.259 29.383 29.700 -0.096 0.000 0.750 39 E HN 0.603 nan 8.360 nan 0.000 0.452 40 A N 1.516 124.241 122.820 -0.158 0.000 1.930 40 A HA -0.060 4.260 4.320 0.001 0.000 0.217 40 A C 2.362 179.858 177.584 -0.148 0.000 1.175 40 A CA 1.564 53.528 52.037 -0.123 0.000 0.627 40 A CB -0.472 18.476 19.000 -0.087 0.000 0.815 40 A HN 0.279 nan 8.150 nan 0.000 0.443 41 A N -0.538 122.131 122.820 -0.253 0.000 1.873 41 A HA 0.029 4.350 4.320 0.001 0.000 0.215 41 A C 2.212 179.686 177.584 -0.184 0.000 1.186 41 A CA 1.678 53.569 52.037 -0.244 0.000 0.616 41 A CB -0.967 17.745 19.000 -0.480 0.000 0.823 41 A HN 0.367 nan 8.150 nan 0.000 0.442 42 V N -0.154 119.621 119.914 -0.232 0.000 2.332 42 V HA -0.230 3.890 4.120 0.001 0.000 0.248 42 V C 2.846 178.888 176.094 -0.087 0.000 1.055 42 V CA 2.367 64.588 62.300 -0.133 0.000 1.038 42 V CB -0.783 30.961 31.823 -0.131 0.000 0.651 42 V HN 0.682 nan 8.190 nan 0.000 0.450 43 S N -0.275 115.369 115.700 -0.093 0.000 2.368 43 S HA -0.193 4.278 4.470 0.001 0.000 0.225 43 S C 1.943 176.508 174.600 -0.058 0.000 1.030 43 S CA 1.950 60.111 58.200 -0.066 0.000 0.999 43 S CB -0.324 62.837 63.200 -0.064 0.000 0.844 43 S HN 0.437 nan 8.310 nan 0.000 0.459 44 L N 1.873 123.057 121.223 -0.065 0.000 2.056 44 L HA 0.183 4.524 4.340 0.001 0.000 0.207 44 L C 2.514 179.345 176.870 -0.065 0.000 1.078 44 L CA 2.094 56.898 54.840 -0.059 0.000 0.749 44 L CB -1.271 40.758 42.059 -0.049 0.000 0.901 44 L HN 0.315 nan 8.230 nan 0.000 0.433 45 A N -0.659 122.131 122.820 -0.049 0.000 1.940 45 A HA -0.228 4.093 4.320 0.001 0.000 0.219 45 A C 1.934 179.496 177.584 -0.036 0.000 1.176 45 A CA 1.902 53.920 52.037 -0.032 0.000 0.631 45 A CB -0.861 18.141 19.000 0.002 0.000 0.814 45 A HN 0.551 nan 8.150 nan 0.000 0.446 46 D N -0.105 120.274 120.400 -0.034 0.000 2.087 46 D HA -0.149 4.491 4.640 0.001 0.000 0.192 46 D C 1.929 178.210 176.300 -0.032 0.000 0.993 46 D CA 1.564 55.548 54.000 -0.026 0.000 0.828 46 D CB -0.579 40.206 40.800 -0.025 0.000 0.968 46 D HN 0.623 nan 8.370 nan 0.000 0.448 47 E N 0.129 120.303 120.200 -0.044 0.000 2.070 47 E HA -0.170 4.181 4.350 0.001 0.000 0.197 47 E C 2.364 178.923 176.600 -0.069 0.000 1.004 47 E CA 0.727 57.100 56.400 -0.045 0.000 0.805 47 E CB -0.177 29.495 29.700 -0.047 0.000 0.744 47 E HN 0.288 nan 8.360 nan 0.000 0.451 48 L N 0.864 121.996 121.223 -0.151 0.000 2.109 48 L HA -0.118 4.222 4.340 0.001 0.000 0.207 48 L C 2.112 178.897 176.870 -0.142 0.000 1.086 48 L CA 0.546 55.177 54.840 -0.349 0.000 0.760 48 L CB -0.343 41.301 42.059 -0.693 0.000 0.910 48 L HN 0.086 nan 8.230 nan 0.000 0.437 49 N N 0.352 119.024 118.700 -0.047 0.000 2.331 49 N HA -0.115 4.625 4.740 0.001 0.000 0.180 49 N C 1.731 177.269 175.510 0.046 0.000 1.019 49 N CA 0.950 54.023 53.050 0.038 0.000 0.881 49 N CB 0.060 38.571 38.487 0.041 0.000 0.972 49 N HN 0.342 nan 8.380 nan 0.000 0.435 50 K N 0.634 121.049 120.400 0.024 0.000 2.097 50 K HA -0.106 4.215 4.320 0.001 0.000 0.205 50 K C 1.717 178.344 176.600 0.045 0.000 1.050 50 K CA 0.941 57.244 56.287 0.028 0.000 0.938 50 K CB 0.064 32.572 32.500 0.013 0.000 0.718 50 K HN 0.038 nan 8.250 nan 0.000 0.442 51 E N 0.363 120.604 120.200 0.067 0.000 2.107 51 E HA -0.004 4.346 4.350 0.001 0.000 0.191 51 E C -0.212 176.452 176.600 0.107 0.000 0.982 51 E CA 0.945 57.402 56.400 0.095 0.000 0.809 51 E CB 0.426 30.210 29.700 0.140 0.000 0.756 51 E HN 0.010 nan 8.360 nan 0.000 0.459 52 R N 0.015 120.606 120.500 0.153 0.000 2.531 52 R HA 0.239 4.580 4.340 0.001 0.000 0.293 52 R C -1.094 175.280 176.300 0.123 0.000 1.124 52 R CA -0.269 55.900 56.100 0.114 0.000 0.945 52 R CB 1.830 32.174 30.300 0.074 0.000 1.195 52 R HN 0.076 nan 8.270 nan 0.000 0.433 53 S N 2.523 118.271 115.700 0.080 0.000 2.562 53 S HA 0.056 4.526 4.470 0.001 0.000 0.281 53 S C 0.526 175.186 174.600 0.101 0.000 1.333 53 S CA -0.384 57.864 58.200 0.079 0.000 1.052 53 S CB 0.486 63.719 63.200 0.056 0.000 0.884 53 S HN 0.746 nan 8.310 nan 0.000 0.506 54 N N 0.212 118.984 118.700 0.121 0.000 2.735 54 N HA -0.148 4.593 4.740 0.001 0.000 0.248 54 N C 0.615 176.286 175.510 0.268 0.000 1.083 54 N CA 1.419 54.574 53.050 0.174 0.000 0.703 54 N CB -2.110 36.462 38.487 0.141 0.000 1.005 54 N HN 1.036 nan 8.380 nan 0.000 0.550 55 T N -4.743 109.956 114.554 0.242 0.000 3.003 55 T HA 0.589 4.939 4.350 0.001 0.000 0.261 55 T C 0.472 175.323 174.700 0.252 0.000 1.003 55 T CA 0.488 62.696 62.100 0.181 0.000 0.917 55 T CB 0.798 69.801 68.868 0.224 0.000 1.084 55 T HN 0.468 nan 8.240 nan 0.000 0.522 56 A N 1.472 124.483 122.820 0.318 0.000 2.398 56 A HA 0.798 5.119 4.320 0.001 0.000 0.301 56 A C -0.518 177.218 177.584 0.252 0.000 1.041 56 A CA -0.749 51.456 52.037 0.280 0.000 0.711 56 A CB 1.773 20.812 19.000 0.065 0.000 1.240 56 A HN 0.848 nan 8.150 nan 0.000 0.420 57 V N 0.270 120.334 119.914 0.249 0.000 3.074 57 V HA 0.936 5.056 4.120 0.001 0.000 0.314 57 V C 0.100 176.272 176.094 0.130 0.000 1.117 57 V CA -0.631 61.739 62.300 0.116 0.000 1.014 57 V CB 1.165 32.982 31.823 -0.011 0.000 1.057 57 V HN 1.487 nan 8.190 nan 0.000 0.438 58 V N -1.230 118.758 119.914 0.124 0.000 2.850 58 V HA 0.869 4.990 4.120 0.001 0.000 0.315 58 V C -0.158 176.051 176.094 0.191 0.000 1.064 58 V CA -0.528 61.897 62.300 0.208 0.000 0.979 58 V CB 1.305 33.287 31.823 0.265 0.000 1.039 58 V HN 1.439 nan 8.190 nan 0.000 0.452 59 C N 3.561 122.977 119.300 0.193 0.000 2.727 59 C HA 0.419 4.880 4.460 0.001 0.000 0.369 59 C C -0.617 174.215 174.990 -0.264 0.000 1.067 59 C CA -0.292 58.748 59.018 0.037 0.000 1.273 59 C CB 0.890 28.691 27.740 0.101 0.000 1.778 59 C HN 1.073 nan 8.230 nan 0.000 0.467 60 Q N 3.239 122.761 119.800 -0.463 0.000 2.279 60 Q HA 0.704 5.044 4.340 0.001 0.000 0.256 60 Q C -0.547 175.304 176.000 -0.248 0.000 0.937 60 Q CA 0.266 55.599 55.803 -0.783 0.000 0.933 60 Q CB 1.688 30.023 28.738 -0.672 0.000 1.189 60 Q HN 1.007 nan 8.270 nan 0.000 0.417 61 A N 3.925 126.667 122.820 -0.129 0.000 2.513 61 A HA 0.286 4.607 4.320 0.001 0.000 0.296 61 A C -1.417 176.258 177.584 0.152 0.000 1.052 61 A CA -0.802 51.293 52.037 0.097 0.000 0.714 61 A CB 1.287 20.385 19.000 0.165 0.000 1.279 61 A HN 0.669 nan 8.150 nan 0.000 0.397 62 D N 1.976 122.404 120.400 0.047 0.000 2.312 62 D HA 0.371 5.011 4.640 0.001 0.000 0.252 62 D C 0.294 176.526 176.300 -0.113 0.000 1.150 62 D CA 0.020 53.907 54.000 -0.187 0.000 0.870 62 D CB 0.793 41.543 40.800 -0.083 0.000 1.153 62 D HN 0.404 nan 8.370 nan 0.000 0.457 63 L N 3.078 124.210 121.223 -0.152 0.000 2.741 63 L HA 0.140 4.481 4.340 0.001 0.000 0.237 63 L C 0.649 177.487 176.870 -0.054 0.000 1.178 63 L CA -0.174 54.623 54.840 -0.072 0.000 0.973 63 L CB 0.072 42.098 42.059 -0.055 0.000 1.255 63 L HN 0.273 nan 8.230 nan 0.000 0.498 64 T N 0.330 114.842 114.554 -0.069 0.000 2.930 64 T HA -0.023 4.328 4.350 0.001 0.000 0.306 64 T C 0.427 175.124 174.700 -0.004 0.000 1.045 64 T CA -0.109 61.978 62.100 -0.022 0.000 1.134 64 T CB 0.557 69.417 68.868 -0.012 0.000 0.961 64 T HN 0.108 nan 8.240 nan 0.000 0.545 65 N N 2.058 120.764 118.700 0.009 0.000 2.447 65 N HA 0.249 4.990 4.740 0.001 0.000 0.263 65 N C -0.340 175.178 175.510 0.014 0.000 1.226 65 N CA 0.243 53.301 53.050 0.013 0.000 0.906 65 N CB 0.230 38.724 38.487 0.012 0.000 1.060 65 N HN 0.801 nan 8.380 nan 0.000 0.468 66 S N 1.485 117.193 115.700 0.014 0.000 2.655 66 S HA 0.296 4.767 4.470 0.001 0.000 0.266 66 S C 0.152 174.761 174.600 0.016 0.000 1.149 66 S CA -0.982 57.226 58.200 0.014 0.000 0.818 66 S CB 0.413 63.621 63.200 0.014 0.000 1.130 66 S HN 0.568 nan 8.310 nan 0.000 0.476 67 N N -0.398 118.311 118.700 0.014 0.000 2.459 67 N HA 0.014 4.755 4.740 0.001 0.000 0.181 67 N C 1.213 176.731 175.510 0.014 0.000 1.046 67 N CA 0.761 53.820 53.050 0.015 0.000 0.904 67 N CB 0.062 38.556 38.487 0.012 0.000 0.964 67 N HN 0.371 nan 8.380 nan 0.000 0.444 68 V N 0.515 120.437 119.914 0.013 0.000 3.590 68 V HA 0.082 4.202 4.120 0.001 0.000 0.265 68 V C 1.627 177.727 176.094 0.010 0.000 1.239 68 V CA 0.233 62.539 62.300 0.011 0.000 1.117 68 V CB -0.005 31.824 31.823 0.010 0.000 0.818 68 V HN 0.213 nan 8.190 nan 0.000 0.451 69 L N 1.806 123.036 121.223 0.013 0.000 2.042 69 L HA -0.029 4.311 4.340 0.001 0.000 0.210 69 L C -0.283 176.594 176.870 0.012 0.000 1.076 69 L CA 2.620 57.467 54.840 0.011 0.000 0.749 69 L CB -1.512 40.557 42.059 0.016 0.000 0.893 69 L HN 0.263 nan 8.230 nan 0.000 0.432 70 P HA -0.185 nan 4.420 nan 0.000 0.216 70 P C 1.516 178.815 177.300 -0.002 0.000 1.150 70 P CA 2.058 65.166 63.100 0.014 0.000 0.843 70 P CB -0.204 31.510 31.700 0.024 0.000 0.787 71 A N -0.830 121.990 122.820 0.000 0.000 1.898 71 A HA -0.144 4.176 4.320 0.001 0.000 0.216 71 A C 2.350 179.932 177.584 -0.004 0.000 1.181 71 A CA 2.013 54.047 52.037 -0.004 0.000 0.620 71 A CB -1.468 17.532 19.000 -0.001 0.000 0.819 71 A HN 0.115 nan 8.150 nan 0.000 0.442 72 S N -0.700 114.999 115.700 -0.002 0.000 2.368 72 S HA -0.207 4.264 4.470 0.001 0.000 0.225 72 S C 1.939 176.534 174.600 -0.010 0.000 1.030 72 S CA 1.516 59.715 58.200 -0.001 0.000 0.999 72 S CB -0.696 62.504 63.200 -0.000 0.000 0.844 72 S HN 0.723 nan 8.310 nan 0.000 0.459 73 C N 1.380 120.669 119.300 -0.019 0.000 2.446 73 C HA -0.008 4.453 4.460 0.001 0.000 0.277 73 C C 2.681 177.664 174.990 -0.011 0.000 1.275 73 C CA 0.393 59.394 59.018 -0.028 0.000 1.727 73 C CB -1.170 26.549 27.740 -0.034 0.000 2.010 73 C HN 0.672 nan 8.230 nan 0.000 0.486 74 E N 1.056 121.248 120.200 -0.013 0.000 2.085 74 E HA -0.282 4.068 4.350 0.001 0.000 0.194 74 E C 2.035 178.637 176.600 0.004 0.000 0.994 74 E CA 1.589 57.981 56.400 -0.013 0.000 0.801 74 E CB -0.102 29.583 29.700 -0.025 0.000 0.743 74 E HN 0.577 nan 8.360 nan 0.000 0.453 75 E N 0.714 120.917 120.200 0.006 0.000 2.106 75 E HA -0.134 4.217 4.350 0.001 0.000 0.192 75 E C 1.933 178.556 176.600 0.038 0.000 0.984 75 E CA 1.071 57.481 56.400 0.017 0.000 0.806 75 E CB -0.266 29.440 29.700 0.011 0.000 0.750 75 E HN 0.382 nan 8.360 nan 0.000 0.458 76 I N 0.421 121.012 120.570 0.036 0.000 2.163 76 I HA -0.268 3.902 4.170 0.001 0.000 0.243 76 I C 1.920 178.094 176.117 0.094 0.000 1.085 76 I CA 0.701 62.033 61.300 0.053 0.000 1.347 76 I CB -0.288 37.716 38.000 0.007 0.000 1.044 76 I HN 0.197 nan 8.210 nan 0.000 0.408 77 I N 0.715 121.352 120.570 0.111 0.000 2.202 77 I HA -0.245 3.925 4.170 0.001 0.000 0.242 77 I C 2.182 178.464 176.117 0.276 0.000 1.091 77 I CA 1.514 62.936 61.300 0.203 0.000 1.368 77 I CB -1.670 36.448 38.000 0.197 0.000 1.058 77 I HN 0.313 nan 8.210 nan 0.000 0.410 78 N N 0.664 119.461 118.700 0.161 0.000 2.205 78 N HA -0.174 4.566 4.740 0.001 0.000 0.186 78 N C 2.038 177.633 175.510 0.142 0.000 1.015 78 N CA 1.518 54.650 53.050 0.137 0.000 0.862 78 N CB -0.372 38.135 38.487 0.034 0.000 0.986 78 N HN 0.286 nan 8.380 nan 0.000 0.429 79 S N -0.373 115.384 115.700 0.096 0.000 2.423 79 S HA -0.083 4.388 4.470 0.001 0.000 0.231 79 S C 2.254 176.858 174.600 0.006 0.000 1.014 79 S CA 0.746 58.971 58.200 0.040 0.000 0.965 79 S CB -0.470 62.754 63.200 0.039 0.000 0.785 79 S HN 0.501 nan 8.310 nan 0.000 0.495 80 C N 0.235 119.583 119.300 0.081 0.000 2.486 80 C HA 0.202 4.663 4.460 0.001 0.000 0.279 80 C C 2.141 177.108 174.990 -0.038 0.000 1.302 80 C CA 0.362 59.406 59.018 0.044 0.000 1.720 80 C CB -1.800 25.984 27.740 0.074 0.000 2.030 80 C HN 0.701 nan 8.230 nan 0.000 0.490 81 F N 0.983 120.942 119.950 0.016 0.000 2.234 81 F HA -0.005 4.522 4.527 0.001 0.000 0.299 81 F C 2.575 178.354 175.800 -0.034 0.000 1.087 81 F CA 1.714 59.716 58.000 0.003 0.000 1.340 81 F CB -0.494 38.496 39.000 -0.016 0.000 1.031 81 F HN 0.188 nan 8.300 nan 0.000 0.500 82 R N 0.411 120.969 120.500 0.096 0.000 2.066 82 R HA -0.099 4.241 4.340 0.001 0.000 0.232 82 R C 2.319 178.555 176.300 -0.107 0.000 1.131 82 R CA 1.398 57.498 56.100 0.001 0.000 0.955 82 R CB -0.453 29.838 30.300 -0.015 0.000 0.851 82 R HN 0.212 nan 8.270 nan 0.000 0.432 83 A N -0.520 122.126 122.820 -0.291 0.000 1.898 83 A HA -0.001 4.319 4.320 0.001 0.000 0.214 83 A C 1.529 178.802 177.584 -0.518 0.000 1.183 83 A CA 0.946 52.630 52.037 -0.589 0.000 0.622 83 A CB -0.181 18.134 19.000 -1.142 0.000 0.824 83 A HN 0.443 nan 8.150 nan 0.000 0.444 84 F N -2.157 117.793 119.950 -0.001 0.000 2.767 84 F HA 0.374 4.901 4.527 0.001 0.000 0.323 84 F C 1.763 177.534 175.800 -0.048 0.000 1.091 84 F CA 0.297 58.281 58.000 -0.028 0.000 1.192 84 F CB 0.673 39.646 39.000 -0.045 0.000 1.056 84 F HN 0.352 nan 8.300 nan 0.000 0.571 85 G N 2.107 110.962 108.800 0.092 0.000 2.189 85 G HA2 -0.316 3.644 3.960 0.001 0.000 0.267 85 G HA3 -0.316 3.644 3.960 0.001 0.000 0.267 85 G C 0.227 175.137 174.900 0.017 0.000 0.975 85 G CA 0.587 45.745 45.100 0.098 0.000 0.644 85 G HN 0.539 nan 8.290 nan 0.000 0.537 86 R N -2.329 118.032 120.500 -0.232 0.000 2.716 86 R HA 0.695 5.035 4.340 0.001 0.000 0.271 86 R C -1.468 174.390 176.300 -0.736 0.000 1.028 86 R CA -0.470 55.346 56.100 -0.475 0.000 0.883 86 R CB 1.063 31.270 30.300 -0.155 0.000 1.250 86 R HN 0.681 nan 8.270 nan 0.000 0.465 87 C N 1.893 120.757 119.300 -0.728 0.000 2.892 87 C HA 0.390 4.850 4.460 0.001 0.000 0.360 87 C C -0.135 174.814 174.990 -0.069 0.000 1.054 87 C CA -0.401 58.395 59.018 -0.370 0.000 1.326 87 C CB 0.634 28.100 27.740 -0.457 0.000 1.806 87 C HN 0.972 nan 8.230 nan 0.000 0.490 88 D N 2.117 122.593 120.400 0.126 0.000 2.324 88 D HA 0.124 4.765 4.640 0.001 0.000 0.212 88 D C 0.247 176.782 176.300 0.392 0.000 0.984 88 D CA 0.895 55.039 54.000 0.239 0.000 0.885 88 D CB 0.962 41.878 40.800 0.192 0.000 0.996 88 D HN 0.376 nan 8.370 nan 0.000 0.505 89 V N 1.850 121.944 119.914 0.300 0.000 2.588 89 V HA 0.312 4.433 4.120 0.001 0.000 0.304 89 V C -0.962 175.119 176.094 -0.022 0.000 1.042 89 V CA -0.877 61.463 62.300 0.066 0.000 0.877 89 V CB 2.772 34.529 31.823 -0.110 0.000 0.996 89 V HN -0.029 nan 8.190 nan 0.000 0.425 90 L N 6.316 127.350 121.223 -0.315 0.000 2.333 90 L HA 0.760 5.100 4.340 0.001 0.000 0.280 90 L C -0.809 175.923 176.870 -0.230 0.000 1.004 90 L CA -0.067 54.598 54.840 -0.293 0.000 0.820 90 L CB 1.866 43.607 42.059 -0.531 0.000 1.247 90 L HN 0.418 nan 8.230 nan 0.000 0.416 91 V N 5.236 125.066 119.914 -0.139 0.000 2.334 91 V HA 0.432 4.552 4.120 0.001 0.000 0.281 91 V C -0.175 175.871 176.094 -0.080 0.000 1.016 91 V CA -0.693 61.541 62.300 -0.109 0.000 0.832 91 V CB 1.178 32.949 31.823 -0.086 0.000 0.999 91 V HN 0.717 nan 8.190 nan 0.000 0.439 92 N N 4.042 122.691 118.700 -0.085 0.000 2.555 92 N HA 0.119 4.859 4.740 0.001 0.000 0.244 92 N C 0.687 176.177 175.510 -0.033 0.000 1.114 92 N CA 0.148 53.161 53.050 -0.062 0.000 0.963 92 N CB 0.885 39.332 38.487 -0.067 0.000 1.276 92 N HN 0.787 nan 8.380 nan 0.000 0.510 93 N N 1.284 119.978 118.700 -0.009 0.000 2.516 93 N HA 0.076 4.817 4.740 0.001 0.000 0.197 93 N C 0.272 175.808 175.510 0.043 0.000 1.064 93 N CA -0.190 52.868 53.050 0.013 0.000 0.866 93 N CB 0.295 38.793 38.487 0.019 0.000 1.255 93 N HN 0.389 nan 8.380 nan 0.000 0.447 94 A N 0.285 123.145 122.820 0.066 0.000 2.561 94 A HA 0.391 4.711 4.320 0.001 0.000 0.234 94 A C 0.027 177.665 177.584 0.090 0.000 1.055 94 A CA 0.557 52.658 52.037 0.106 0.000 0.756 94 A CB -0.081 19.005 19.000 0.142 0.000 0.986 94 A HN 0.294 nan 8.150 nan 0.000 0.505 95 S N 0.567 116.339 115.700 0.121 0.000 2.586 95 S HA 0.541 5.012 4.470 0.001 0.000 0.296 95 S C -0.625 174.091 174.600 0.194 0.000 1.120 95 S CA 0.039 58.329 58.200 0.150 0.000 0.927 95 S CB 0.480 63.776 63.200 0.160 0.000 1.114 95 S HN 2.107 nan 8.310 nan 0.000 0.453 96 A N 3.583 126.526 122.820 0.205 0.000 2.327 96 A HA 0.838 5.158 4.320 0.001 0.000 0.283 96 A C -0.808 176.926 177.584 0.251 0.000 1.127 96 A CA -0.408 51.769 52.037 0.234 0.000 0.810 96 A CB 0.289 19.415 19.000 0.209 0.000 1.066 96 A HN 1.332 nan 8.150 nan 0.000 0.492 97 F N 3.623 123.597 119.950 0.040 0.000 2.941 97 F HA 0.571 5.099 4.527 0.001 0.000 0.359 97 F C -1.440 174.406 175.800 0.076 0.000 1.231 97 F CA -0.491 57.448 58.000 -0.102 0.000 1.089 97 F CB 1.042 39.932 39.000 -0.185 0.000 1.407 97 F HN 0.710 nan 8.300 nan 0.000 0.538 98 Y N 4.018 124.083 120.300 -0.392 0.000 2.604 98 Y HA 0.679 5.229 4.550 0.001 0.000 0.331 98 Y C -3.210 172.164 175.900 -0.876 0.000 1.158 98 Y CA -3.035 54.766 58.100 -0.498 0.000 1.056 98 Y CB 0.520 38.840 38.460 -0.234 0.000 1.330 98 Y HN 0.221 nan 8.280 nan 0.000 0.457 99 P HA 0.178 nan 4.420 nan 0.000 0.271 99 P C -0.414 176.623 177.300 -0.439 0.000 1.216 99 P CA -0.019 62.373 63.100 -1.179 0.000 0.776 99 P CB 1.167 32.389 31.700 -0.796 0.000 0.881 100 T N -0.447 113.888 114.554 -0.365 0.000 3.226 100 T HA 0.361 4.711 4.350 0.001 0.000 0.378 100 T C -2.468 172.169 174.700 -0.105 0.000 1.380 100 T CA -2.150 59.863 62.100 -0.144 0.000 1.396 100 T CB 0.189 69.005 68.868 -0.086 0.000 1.044 100 T HN 0.216 nan 8.240 nan 0.000 0.586 101 P HA 0.213 nan 4.420 nan 0.000 0.269 101 P C 0.731 178.017 177.300 -0.024 0.000 1.209 101 P CA -0.519 62.554 63.100 -0.046 0.000 0.776 101 P CB 1.336 33.013 31.700 -0.038 0.000 0.876 102 L N 1.374 122.592 121.223 -0.008 0.000 2.240 102 L HA 0.024 4.364 4.340 0.001 0.000 0.211 102 L C 1.155 178.024 176.870 -0.003 0.000 1.106 102 L CA 0.786 55.624 54.840 -0.003 0.000 0.793 102 L CB -0.092 41.970 42.059 0.005 0.000 0.927 102 L HN 0.172 nan 8.230 nan 0.000 0.446 114 K N 1.629 121.977 120.400 -0.086 0.000 2.090 114 K HA 0.549 4.870 4.320 0.001 0.000 0.250 114 K C 0.540 177.129 176.600 -0.019 0.000 1.004 114 K CA -0.015 56.240 56.287 -0.053 0.000 0.919 114 K CB 0.958 33.420 32.500 -0.063 0.000 1.045 114 K HN 0.215 nan 8.250 nan 0.000 0.471 115 T N -2.077 112.475 114.554 -0.004 0.000 2.900 115 T HA -0.016 4.335 4.350 0.001 0.000 0.307 115 T C 1.240 175.951 174.700 0.019 0.000 1.065 115 T CA -0.732 61.370 62.100 0.005 0.000 1.105 115 T CB 1.105 69.977 68.868 0.006 0.000 0.979 115 T HN 0.323 nan 8.240 nan 0.000 0.544 116 V N 2.212 122.135 119.914 0.016 0.000 2.392 116 V HA -0.195 3.926 4.120 0.001 0.000 0.249 116 V C 2.752 178.863 176.094 0.028 0.000 1.059 116 V CA 2.469 64.782 62.300 0.023 0.000 1.051 116 V CB -0.911 30.919 31.823 0.012 0.000 0.658 116 V HN 1.018 nan 8.190 nan 0.000 0.455 117 E N -0.891 119.321 120.200 0.021 0.000 2.085 117 E HA -0.232 4.119 4.350 0.001 0.000 0.194 117 E C 2.087 178.707 176.600 0.033 0.000 0.994 117 E CA 2.015 58.428 56.400 0.021 0.000 0.801 117 E CB -1.141 28.568 29.700 0.015 0.000 0.743 117 E HN 0.598 nan 8.360 nan 0.000 0.453 118 T N 1.619 116.196 114.554 0.039 0.000 2.821 118 T HA -0.120 4.230 4.350 0.001 0.000 0.267 118 T C 1.980 176.738 174.700 0.097 0.000 1.046 118 T CA 1.485 63.618 62.100 0.056 0.000 1.139 118 T CB -0.105 68.789 68.868 0.044 0.000 0.871 118 T HN 0.261 nan 8.240 nan 0.000 0.454 119 Q N 0.302 120.171 119.800 0.114 0.000 2.050 119 Q HA -0.061 4.279 4.340 0.001 0.000 0.202 119 Q C 2.570 178.623 176.000 0.090 0.000 0.980 119 Q CA 1.119 57.031 55.803 0.181 0.000 0.840 119 Q CB -0.424 28.420 28.738 0.176 0.000 0.898 119 Q HN 0.327 nan 8.270 nan 0.000 0.424 120 V N 1.197 121.141 119.914 0.051 0.000 2.287 120 V HA -0.319 3.801 4.120 0.001 0.000 0.248 120 V C 2.300 178.409 176.094 0.025 0.000 1.053 120 V CA 1.996 64.310 62.300 0.023 0.000 1.027 120 V CB -1.010 30.821 31.823 0.014 0.000 0.646 120 V HN 0.428 nan 8.190 nan 0.000 0.447 121 A N -0.732 122.110 122.820 0.037 0.000 1.933 121 A HA -0.227 4.094 4.320 0.001 0.000 0.218 121 A C 2.185 179.793 177.584 0.041 0.000 1.175 121 A CA 1.894 53.950 52.037 0.033 0.000 0.628 121 A CB -0.392 18.629 19.000 0.034 0.000 0.814 121 A HN 0.651 nan 8.150 nan 0.000 0.444 122 E N -0.424 119.819 120.200 0.072 0.000 2.051 122 E HA -0.041 4.309 4.350 0.001 0.000 0.189 122 E C 1.979 178.612 176.600 0.055 0.000 0.979 122 E CA 0.974 57.428 56.400 0.091 0.000 0.803 122 E CB -0.208 29.611 29.700 0.197 0.000 0.761 122 E HN 0.587 nan 8.360 nan 0.000 0.451 123 L N 0.818 122.048 121.223 0.011 0.000 2.072 123 L HA -0.130 4.211 4.340 0.001 0.000 0.205 123 L C 2.284 179.155 176.870 0.002 0.000 1.079 123 L CA 0.536 55.361 54.840 -0.026 0.000 0.752 123 L CB -0.158 41.834 42.059 -0.112 0.000 0.906 123 L HN 0.181 nan 8.230 nan 0.000 0.436 124 I N -0.317 120.251 120.570 -0.002 0.000 2.480 124 I HA -0.051 4.119 4.170 0.001 0.000 0.251 124 I C 2.611 178.728 176.117 0.001 0.000 1.124 124 I CA 1.288 62.583 61.300 -0.008 0.000 1.444 124 I CB -1.929 36.063 38.000 -0.014 0.000 1.098 124 I HN 0.202 nan 8.210 nan 0.000 0.428 125 G N 1.708 110.514 108.800 0.010 0.000 2.511 125 G HA2 -0.305 3.655 3.960 0.001 0.000 0.216 125 G HA3 -0.305 3.655 3.960 0.001 0.000 0.216 125 G C 1.746 176.655 174.900 0.015 0.000 1.218 125 G CA 2.130 47.239 45.100 0.014 0.000 0.788 125 G HN 0.457 nan 8.290 nan 0.000 0.560 126 T N -0.983 113.584 114.554 0.021 0.000 2.777 126 T HA -0.071 4.279 4.350 0.001 0.000 0.266 126 T C 2.034 176.749 174.700 0.025 0.000 1.040 126 T CA 1.419 63.535 62.100 0.026 0.000 1.141 126 T CB -0.256 68.644 68.868 0.054 0.000 0.868 126 T HN 0.214 nan 8.240 nan 0.000 0.444 127 N N 1.208 119.922 118.700 0.024 0.000 2.446 127 N HA 0.294 5.034 4.740 0.001 0.000 0.179 127 N C 1.587 177.088 175.510 -0.015 0.000 1.054 127 N CA 1.030 54.081 53.050 0.001 0.000 0.905 127 N CB 0.272 38.743 38.487 -0.026 0.000 0.973 127 N HN 0.661 nan 8.380 nan 0.000 0.448 128 A N -0.101 122.718 122.820 -0.001 0.000 1.773 128 A HA 0.301 4.622 4.320 0.001 0.000 0.210 128 A C 1.861 179.473 177.584 0.047 0.000 1.775 128 A CA -0.195 51.845 52.037 0.006 0.000 1.157 128 A CB -0.112 18.877 19.000 -0.018 0.000 1.119 128 A HN -0.008 nan 8.150 nan 0.000 0.501 129 I N 0.797 121.392 120.570 0.041 0.000 2.233 129 I HA -0.146 4.024 4.170 0.001 0.000 0.243 129 I C 2.921 179.121 176.117 0.139 0.000 1.093 129 I CA 1.208 62.560 61.300 0.087 0.000 1.380 129 I CB -0.259 37.765 38.000 0.041 0.000 1.067 129 I HN 0.344 nan 8.210 nan 0.000 0.413 130 A N 1.343 124.201 122.820 0.063 0.000 1.883 130 A HA -0.129 4.191 4.320 0.001 0.000 0.217 130 A C 0.076 177.669 177.584 0.016 0.000 1.186 130 A CA 1.841 53.894 52.037 0.026 0.000 0.624 130 A CB -2.014 16.974 19.000 -0.020 0.000 0.822 130 A HN 0.253 nan 8.150 nan 0.000 0.444 131 P HA -0.199 nan 4.420 nan 0.000 0.216 131 P C 1.478 178.801 177.300 0.040 0.000 1.153 131 P CA 1.345 64.449 63.100 0.007 0.000 0.858 131 P CB -0.180 31.527 31.700 0.012 0.000 0.789 132 F N 0.022 119.951 119.950 -0.036 0.000 2.134 132 F HA -0.138 4.389 4.527 0.000 0.000 0.299 132 F C 1.881 177.671 175.800 -0.017 0.000 1.097 132 F CA 1.492 59.477 58.000 -0.025 0.000 1.264 132 F CB -0.867 38.120 39.000 -0.020 0.000 1.001 132 F HN -0.250 nan 8.300 nan 0.000 0.479 133 L N -0.302 120.852 121.223 -0.116 0.000 2.156 133 L HA -0.140 4.200 4.340 0.001 0.000 0.208 133 L C 2.402 179.170 176.870 -0.170 0.000 1.095 133 L CA 0.703 55.417 54.840 -0.209 0.000 0.770 133 L CB -0.618 41.439 42.059 -0.003 0.000 0.914 133 L HN 0.225 nan 8.230 nan 0.000 0.439 134 L N -0.804 120.358 121.223 -0.101 0.000 2.056 134 L HA -0.166 4.174 4.340 0.001 0.000 0.207 134 L C 2.602 179.448 176.870 -0.039 0.000 1.078 134 L CA 1.329 56.134 54.840 -0.058 0.000 0.749 134 L CB -0.675 41.348 42.059 -0.061 0.000 0.901 134 L HN 0.217 nan 8.230 nan 0.000 0.433 135 T N -0.510 113.978 114.554 -0.110 0.000 2.746 135 T HA -0.264 4.086 4.350 0.001 0.000 0.267 135 T C 1.829 176.478 174.700 -0.085 0.000 1.039 135 T CA 1.572 63.614 62.100 -0.097 0.000 1.142 135 T CB -0.157 68.633 68.868 -0.130 0.000 0.866 135 T HN 0.260 nan 8.240 nan 0.000 0.444 136 M N 0.907 120.354 119.600 -0.257 0.000 2.067 136 M HA -0.126 4.354 4.480 0.001 0.000 0.260 136 M C 2.374 178.592 176.300 -0.137 0.000 1.069 136 M CA 1.538 56.674 55.300 -0.274 0.000 1.117 136 M CB -0.141 32.170 32.600 -0.482 0.000 1.334 136 M HN 0.123 nan 8.290 nan 0.000 0.407 137 S N 0.290 115.934 115.700 -0.094 0.000 2.368 137 S HA -0.151 4.320 4.470 0.001 0.000 0.225 137 S C 1.528 176.141 174.600 0.021 0.000 1.030 137 S CA 1.441 59.614 58.200 -0.043 0.000 0.999 137 S CB -0.667 62.520 63.200 -0.022 0.000 0.844 137 S HN 0.591 nan 8.310 nan 0.000 0.459 138 F N 2.644 122.563 119.950 -0.051 0.000 2.065 138 F HA -0.235 4.292 4.527 0.001 0.000 0.298 138 F C 2.336 178.131 175.800 -0.008 0.000 1.112 138 F CA 1.520 59.528 58.000 0.012 0.000 1.212 138 F CB -0.623 38.373 39.000 -0.007 0.000 0.975 138 F HN 0.191 nan 8.300 nan 0.000 0.476 139 A N -0.845 122.034 122.820 0.098 0.000 2.066 139 A HA -0.153 4.168 4.320 0.001 0.000 0.218 139 A C 1.987 179.452 177.584 -0.197 0.000 1.157 139 A CA 1.337 53.334 52.037 -0.068 0.000 0.670 139 A CB -0.724 18.243 19.000 -0.054 0.000 0.804 139 A HN 0.547 nan 8.150 nan 0.000 0.453 140 Q N -0.324 119.376 119.800 -0.168 0.000 2.167 140 Q HA -0.032 4.308 4.340 0.001 0.000 0.202 140 Q C 1.941 177.817 176.000 -0.206 0.000 0.970 140 Q CA 1.158 56.852 55.803 -0.182 0.000 0.855 140 Q CB -0.028 28.620 28.738 -0.150 0.000 0.911 140 Q HN 0.439 nan 8.270 nan 0.000 0.438 141 R N -0.120 120.233 120.500 -0.245 0.000 2.275 141 R HA 0.096 4.436 4.340 0.001 0.000 0.199 141 R C 0.369 176.531 176.300 -0.230 0.000 0.989 141 R CA 0.255 56.142 56.100 -0.355 0.000 1.016 141 R CB 0.085 30.006 30.300 -0.630 0.000 0.918 141 R HN 0.341 nan 8.270 nan 0.000 0.473 153 N N 0.929 119.658 118.700 0.049 0.000 2.762 153 N HA 0.423 5.163 4.740 0.001 0.000 0.252 153 N C -1.421 174.150 175.510 0.102 0.000 1.269 153 N CA -0.432 52.656 53.050 0.062 0.000 0.799 153 N CB 0.146 38.662 38.487 0.048 0.000 1.173 153 N HN 0.694 nan 8.380 nan 0.000 0.516 154 L N 1.355 122.652 121.223 0.124 0.000 2.305 154 L HA 0.578 4.919 4.340 0.001 0.000 0.281 154 L C 0.468 177.432 176.870 0.157 0.000 1.085 154 L CA -0.484 54.480 54.840 0.207 0.000 0.813 154 L CB 1.092 43.306 42.059 0.259 0.000 1.157 154 L HN 0.490 nan 8.230 nan 0.000 0.436 155 S N 3.338 119.104 115.700 0.110 0.000 2.570 155 S HA 0.784 5.254 4.470 0.001 0.000 0.270 155 S C -1.008 173.473 174.600 -0.198 0.000 1.149 155 S CA -0.861 57.321 58.200 -0.030 0.000 0.837 155 S CB 1.882 65.056 63.200 -0.042 0.000 1.124 155 S HN 0.432 nan 8.310 nan 0.000 0.465 156 I N 1.534 121.971 120.570 -0.222 0.000 2.498 156 I HA 0.555 4.725 4.170 0.001 0.000 0.290 156 I C -1.207 174.804 176.117 -0.177 0.000 1.032 156 I CA -1.097 60.027 61.300 -0.293 0.000 1.073 156 I CB 2.260 40.048 38.000 -0.354 0.000 1.251 156 I HN 0.498 nan 8.210 nan 0.000 0.426 157 V N 5.248 125.064 119.914 -0.163 0.000 2.409 157 V HA 0.408 4.528 4.120 0.001 0.000 0.291 157 V C -0.408 175.628 176.094 -0.097 0.000 1.020 157 V CA -0.755 61.479 62.300 -0.110 0.000 0.848 157 V CB 1.596 33.362 31.823 -0.095 0.000 0.990 157 V HN 0.621 nan 8.190 nan 0.000 0.430 158 N N 4.478 123.132 118.700 -0.076 0.000 2.419 158 N HA 0.410 5.151 4.740 0.001 0.000 0.277 158 N C -0.818 174.662 175.510 -0.050 0.000 1.006 158 N CA -0.577 52.435 53.050 -0.063 0.000 0.923 158 N CB 2.182 40.636 38.487 -0.056 0.000 1.140 158 N HN 0.423 nan 8.380 nan 0.000 0.488 159 L N 2.835 124.032 121.223 -0.043 0.000 2.342 159 L HA 0.234 4.574 4.340 0.001 0.000 0.285 159 L C 0.637 177.483 176.870 -0.041 0.000 1.095 159 L CA -0.036 54.782 54.840 -0.037 0.000 0.843 159 L CB -0.487 41.556 42.059 -0.027 0.000 1.201 159 L HN 0.544 nan 8.230 nan 0.000 0.445 160 C N 2.414 121.684 119.300 -0.050 0.000 2.108 160 C HA 0.501 4.962 4.460 0.001 0.000 0.348 160 C C 0.515 175.466 174.990 -0.065 0.000 2.883 160 C CA -0.568 58.408 59.018 -0.069 0.000 1.843 160 C CB 1.436 29.131 27.740 -0.075 0.000 2.291 160 C HN 0.719 nan 8.230 nan 0.000 0.353 161 D N -1.149 119.202 120.400 -0.081 0.000 2.763 161 D HA 0.399 5.040 4.640 0.001 0.000 0.235 161 D C 0.213 176.476 176.300 -0.061 0.000 1.334 161 D CA -0.148 53.817 54.000 -0.058 0.000 0.950 161 D CB 1.763 42.542 40.800 -0.036 0.000 1.433 161 D HN 0.538 nan 8.370 nan 0.000 0.580 162 A N 3.846 126.641 122.820 -0.041 0.000 2.070 162 A HA -0.106 4.214 4.320 0.001 0.000 0.220 162 A C 1.517 179.094 177.584 -0.012 0.000 1.159 162 A CA 0.972 52.993 52.037 -0.027 0.000 0.656 162 A CB -0.149 18.841 19.000 -0.016 0.000 0.800 162 A HN 0.546 nan 8.150 nan 0.000 0.453 163 M N -0.323 119.277 119.600 0.000 0.000 2.551 163 M HA 0.154 4.635 4.480 0.001 0.000 0.252 163 M C 1.498 177.819 176.300 0.035 0.000 1.219 163 M CA -0.010 55.312 55.300 0.036 0.000 0.978 163 M CB -0.559 32.077 32.600 0.060 0.000 1.533 163 M HN 0.232 nan 8.290 nan 0.000 0.474 164 V N 1.060 120.958 119.914 -0.028 0.000 2.626 164 V HA -0.193 3.928 4.120 0.001 0.000 0.252 164 V C 1.250 177.361 176.094 0.028 0.000 1.067 164 V CA 1.943 64.188 62.300 -0.092 0.000 1.081 164 V CB -0.026 31.597 31.823 -0.334 0.000 0.686 164 V HN 0.367 nan 8.190 nan 0.000 0.468 165 D N -0.664 119.767 120.400 0.052 0.000 2.349 165 D HA 0.099 4.740 4.640 0.001 0.000 0.214 165 D C 0.663 177.027 176.300 0.107 0.000 1.063 165 D CA 0.300 54.372 54.000 0.121 0.000 0.847 165 D CB 0.350 41.203 40.800 0.089 0.000 0.933 165 D HN 0.544 nan 8.370 nan 0.000 0.513 166 Q N 1.126 120.984 119.800 0.097 0.000 3.075 166 Q HA 0.227 4.568 4.340 0.001 0.000 0.318 166 Q C -2.464 173.610 176.000 0.123 0.000 0.907 166 Q CA -1.337 54.528 55.803 0.102 0.000 0.882 166 Q CB 2.174 30.968 28.738 0.092 0.000 1.386 166 Q HN 0.067 nan 8.270 nan 0.000 0.408 167 P HA 0.151 nan 4.420 nan 0.000 0.276 167 P C -0.253 177.138 177.300 0.151 0.000 1.252 167 P CA -0.456 62.735 63.100 0.153 0.000 0.802 167 P CB 0.953 32.762 31.700 0.181 0.000 1.035 168 C N 1.553 120.917 119.300 0.106 0.000 2.657 168 C HA 0.196 4.656 4.460 0.001 0.000 0.420 168 C C 1.200 176.328 174.990 0.229 0.000 1.323 168 C CA -0.299 58.760 59.018 0.069 0.000 1.894 168 C CB -1.184 26.314 27.740 -0.403 0.000 2.681 168 C HN 0.588 nan 8.230 nan 0.000 0.613 169 M N 3.608 123.358 119.600 0.249 0.000 2.252 169 M HA 0.387 4.868 4.480 0.001 0.000 0.348 169 M C 0.924 177.427 176.300 0.338 0.000 1.334 169 M CA 1.339 56.786 55.300 0.244 0.000 1.071 169 M CB -0.308 32.399 32.600 0.178 0.000 1.763 169 M HN 1.218 nan 8.290 nan 0.000 0.452 170 A N 4.101 127.049 122.820 0.215 0.000 2.945 170 A HA -0.209 4.111 4.320 0.001 0.000 0.251 170 A C 0.101 177.678 177.584 -0.012 0.000 1.355 170 A CA 1.194 53.284 52.037 0.088 0.000 0.905 170 A CB -2.700 16.306 19.000 0.011 0.000 1.104 170 A HN 0.790 nan 8.150 nan 0.000 0.733 171 F N 0.367 120.329 119.950 0.020 0.000 2.923 171 F HA 0.293 4.820 4.527 0.001 0.000 0.314 171 F C 1.721 177.569 175.800 0.080 0.000 1.196 171 F CA 0.630 58.641 58.000 0.019 0.000 1.320 171 F CB 0.264 39.282 39.000 0.030 0.000 0.953 171 F HN 0.188 nan 8.300 nan 0.000 0.505 172 S N 0.362 116.146 115.700 0.140 0.000 2.359 172 S HA -0.222 4.249 4.470 0.001 0.000 0.222 172 S C 2.256 176.906 174.600 0.083 0.000 1.038 172 S CA 1.531 59.792 58.200 0.101 0.000 1.051 172 S CB -0.343 62.885 63.200 0.046 0.000 0.944 172 S HN 0.449 nan 8.310 nan 0.000 0.433 173 L N -0.291 120.958 121.223 0.043 0.000 2.083 173 L HA -0.148 4.192 4.340 0.001 0.000 0.209 173 L C 2.378 179.278 176.870 0.050 0.000 1.083 173 L CA 1.602 56.453 54.840 0.018 0.000 0.752 173 L CB -0.541 41.504 42.059 -0.024 0.000 0.899 173 L HN 0.385 nan 8.230 nan 0.000 0.433 174 Y N 1.114 121.405 120.300 -0.015 0.000 2.145 174 Y HA -0.320 4.230 4.550 0.000 0.000 0.286 174 Y C 2.473 178.437 175.900 0.107 0.000 1.145 174 Y CA 2.143 60.275 58.100 0.053 0.000 1.148 174 Y CB -0.368 38.188 38.460 0.159 0.000 0.981 174 Y HN 0.211 nan 8.280 nan 0.000 0.507 175 N N -0.071 118.678 118.700 0.082 0.000 2.120 175 N HA -0.214 4.526 4.740 0.001 0.000 0.188 175 N C 1.780 177.316 175.510 0.043 0.000 1.024 175 N CA 2.060 55.127 53.050 0.029 0.000 0.852 175 N CB -0.317 38.292 38.487 0.204 0.000 1.003 175 N HN 0.482 nan 8.380 nan 0.000 0.424 176 M N -0.810 118.812 119.600 0.037 0.000 2.159 176 M HA -0.042 4.438 4.480 0.001 0.000 0.263 176 M C 2.130 178.426 176.300 -0.007 0.000 1.063 176 M CA 1.671 56.983 55.300 0.021 0.000 1.110 176 M CB -0.495 32.103 32.600 -0.004 0.000 1.374 176 M HN 0.332 nan 8.290 nan 0.000 0.411 177 G N 0.197 108.957 108.800 -0.068 0.000 2.402 177 G HA2 -0.174 3.786 3.960 0.001 0.000 0.216 177 G HA3 -0.174 3.786 3.960 0.001 0.000 0.216 177 G C 1.678 176.501 174.900 -0.128 0.000 1.162 177 G CA 0.665 45.710 45.100 -0.091 0.000 0.777 177 G HN 0.230 nan 8.290 nan 0.000 0.539 178 K N 0.124 120.380 120.400 -0.239 0.000 2.103 178 K HA -0.010 4.310 4.320 0.001 0.000 0.204 178 K C 2.078 178.586 176.600 -0.154 0.000 1.052 178 K CA 0.614 56.752 56.287 -0.247 0.000 0.945 178 K CB -0.577 31.681 32.500 -0.404 0.000 0.722 178 K HN 0.374 nan 8.250 nan 0.000 0.443 179 H N 0.542 119.542 119.070 -0.117 0.000 2.353 179 H HA -0.048 4.508 4.556 0.001 0.000 0.300 179 H C 1.858 177.151 175.328 -0.059 0.000 1.090 179 H CA 1.664 57.670 56.048 -0.070 0.000 1.327 179 H CB 0.171 29.901 29.762 -0.053 0.000 1.383 179 H HN 0.187 nan 8.280 nan 0.000 0.508 180 A N 0.766 123.622 122.820 0.060 0.000 2.015 180 A HA -0.113 4.207 4.320 0.001 0.000 0.219 180 A C 2.449 180.030 177.584 -0.005 0.000 1.163 180 A CA 0.921 52.965 52.037 0.012 0.000 0.646 180 A CB -0.550 18.441 19.000 -0.015 0.000 0.806 180 A HN 0.279 nan 8.150 nan 0.000 0.448 181 L N -0.196 121.011 121.223 -0.026 0.000 2.093 181 L HA -0.066 4.274 4.340 0.001 0.000 0.208 181 L C 2.365 179.217 176.870 -0.030 0.000 1.085 181 L CA 1.576 56.398 54.840 -0.031 0.000 0.755 181 L CB -0.488 41.538 42.059 -0.056 0.000 0.904 181 L HN 0.157 nan 8.230 nan 0.000 0.435 182 V N -0.110 119.777 119.914 -0.044 0.000 2.343 182 V HA -0.225 3.896 4.120 0.001 0.000 0.247 182 V C 2.588 178.677 176.094 -0.008 0.000 1.051 182 V CA 1.824 64.101 62.300 -0.039 0.000 1.036 182 V CB -1.582 30.203 31.823 -0.064 0.000 0.654 182 V HN 0.607 nan 8.190 nan 0.000 0.451 183 G N -0.250 108.554 108.800 0.008 0.000 2.422 183 G HA2 -0.241 3.719 3.960 0.001 0.000 0.218 183 G HA3 -0.241 3.719 3.960 0.001 0.000 0.218 183 G C 1.580 176.492 174.900 0.020 0.000 1.146 183 G CA 1.101 46.210 45.100 0.016 0.000 0.769 183 G HN 0.455 nan 8.290 nan 0.000 0.547 184 L N 0.988 122.226 121.223 0.025 0.000 2.017 184 L HA 0.003 4.343 4.340 0.001 0.000 0.208 184 L C 2.849 179.739 176.870 0.034 0.000 1.073 184 L CA 2.656 57.528 54.840 0.053 0.000 0.745 184 L CB -1.079 41.024 42.059 0.074 0.000 0.894 184 L HN 0.164 nan 8.230 nan 0.000 0.432 185 T N -0.427 114.132 114.554 0.008 0.000 2.665 185 T HA -0.257 4.093 4.350 0.001 0.000 0.268 185 T C 1.829 176.528 174.700 -0.001 0.000 1.035 185 T CA 2.099 64.194 62.100 -0.008 0.000 1.151 185 T CB -0.250 68.605 68.868 -0.022 0.000 0.862 185 T HN 0.520 nan 8.240 nan 0.000 0.438 186 Q N 0.314 120.116 119.800 0.004 0.000 2.123 186 Q HA 0.011 4.351 4.340 0.001 0.000 0.199 186 Q C 2.777 178.787 176.000 0.016 0.000 0.966 186 Q CA 1.172 56.978 55.803 0.006 0.000 0.845 186 Q CB -0.104 28.638 28.738 0.007 0.000 0.907 186 Q HN 0.365 nan 8.270 nan 0.000 0.439 187 S N 0.726 116.443 115.700 0.028 0.000 2.355 187 S HA -0.113 4.357 4.470 0.001 0.000 0.222 187 S C 2.054 176.685 174.600 0.052 0.000 1.031 187 S CA 1.019 59.245 58.200 0.043 0.000 0.993 187 S CB -0.218 63.016 63.200 0.057 0.000 0.859 187 S HN 0.487 nan 8.310 nan 0.000 0.453 188 A N 1.472 124.323 122.820 0.051 0.000 1.930 188 A HA 0.176 4.496 4.320 0.001 0.000 0.217 188 A C 2.319 179.925 177.584 0.037 0.000 1.175 188 A CA 1.592 53.656 52.037 0.046 0.000 0.627 188 A CB -1.012 18.004 19.000 0.027 0.000 0.815 188 A HN 0.494 nan 8.150 nan 0.000 0.443 189 A N -0.327 122.503 122.820 0.018 0.000 1.883 189 A HA -0.091 4.230 4.320 0.001 0.000 0.217 189 A C 2.159 179.751 177.584 0.014 0.000 1.186 189 A CA 1.787 53.827 52.037 0.006 0.000 0.624 189 A CB -0.670 18.322 19.000 -0.013 0.000 0.822 189 A HN 0.646 nan 8.150 nan 0.000 0.444 190 L N -0.377 120.857 121.223 0.018 0.000 2.017 190 L HA -0.139 4.202 4.340 0.001 0.000 0.208 190 L C 2.348 179.243 176.870 0.042 0.000 1.073 190 L CA 2.632 57.483 54.840 0.019 0.000 0.745 190 L CB -0.418 41.653 42.059 0.020 0.000 0.894 190 L HN 0.587 nan 8.230 nan 0.000 0.432 191 E N -0.916 119.325 120.200 0.068 0.000 2.112 191 E HA -0.124 4.227 4.350 0.001 0.000 0.190 191 E C 2.089 178.803 176.600 0.190 0.000 0.979 191 E CA 0.790 57.255 56.400 0.109 0.000 0.814 191 E CB -0.029 29.733 29.700 0.105 0.000 0.762 191 E HN 0.539 nan 8.360 nan 0.000 0.460 192 L N 0.079 121.406 121.223 0.173 0.000 2.509 192 L HA 0.139 4.480 4.340 0.001 0.000 0.222 192 L C 2.369 179.389 176.870 0.250 0.000 1.123 192 L CA 0.273 55.280 54.840 0.277 0.000 0.856 192 L CB -0.134 42.021 42.059 0.161 0.000 0.985 192 L HN 0.146 nan 8.230 nan 0.000 0.456 193 A N 1.419 124.305 122.820 0.110 0.000 1.917 193 A HA -0.144 4.176 4.320 0.001 0.000 0.219 193 A C -0.048 177.526 177.584 -0.017 0.000 1.182 193 A CA 1.628 53.684 52.037 0.033 0.000 0.633 193 A CB -1.692 17.300 19.000 -0.014 0.000 0.819 193 A HN 0.295 nan 8.150 nan 0.000 0.448 194 P HA -0.105 nan 4.420 nan 0.000 0.225 194 P C 0.216 177.283 177.300 -0.388 0.000 1.148 194 P CA 0.948 63.868 63.100 -0.300 0.000 0.779 194 P CB -0.167 31.235 31.700 -0.497 0.000 0.780 195 Y N -2.059 118.251 120.300 0.017 0.000 2.458 195 Y HA 0.390 4.941 4.550 0.001 0.000 0.256 195 Y C 1.807 177.725 175.900 0.030 0.000 1.159 195 Y CA 0.219 58.332 58.100 0.022 0.000 1.261 195 Y CB -0.315 38.162 38.460 0.028 0.000 1.119 195 Y HN -0.051 nan 8.280 nan 0.000 0.524 196 G N 1.224 110.095 108.800 0.119 0.000 2.143 196 G HA2 -0.307 3.654 3.960 0.001 0.000 0.248 196 G HA3 -0.307 3.654 3.960 0.001 0.000 0.248 196 G C -0.105 174.862 174.900 0.112 0.000 0.991 196 G CA 0.051 45.204 45.100 0.089 0.000 0.689 196 G HN 0.351 nan 8.290 nan 0.000 0.522 197 I N 0.962 121.621 120.570 0.149 0.000 2.312 197 I HA 0.390 4.561 4.170 0.001 0.000 0.290 197 I C 0.889 177.052 176.117 0.077 0.000 1.008 197 I CA -0.711 60.679 61.300 0.151 0.000 1.226 197 I CB 0.946 39.082 38.000 0.226 0.000 1.371 197 I HN 0.017 nan 8.210 nan 0.000 0.468 198 R N 5.098 125.619 120.500 0.035 0.000 2.404 198 R HA 0.651 4.991 4.340 0.001 0.000 0.291 198 R C -1.053 175.225 176.300 -0.037 0.000 1.025 198 R CA -0.714 55.378 56.100 -0.013 0.000 0.991 198 R CB 1.826 32.105 30.300 -0.035 0.000 1.053 198 R HN 0.336 nan 8.270 nan 0.000 0.479 199 V N 3.845 123.734 119.914 -0.042 0.000 2.409 199 V HA 0.330 4.451 4.120 0.001 0.000 0.290 199 V C -0.465 175.598 176.094 -0.051 0.000 1.017 199 V CA -0.837 61.429 62.300 -0.057 0.000 0.841 199 V CB 1.288 33.086 31.823 -0.042 0.000 1.003 199 V HN 0.783 nan 8.190 nan 0.000 0.426 200 N N 2.264 120.928 118.700 -0.060 0.000 2.577 200 N HA 0.771 5.512 4.740 0.001 0.000 0.285 200 N C -0.271 175.213 175.510 -0.043 0.000 1.309 200 N CA -0.369 52.655 53.050 -0.043 0.000 0.798 200 N CB 2.850 41.313 38.487 -0.039 0.000 1.463 200 N HN 0.759 nan 8.380 nan 0.000 0.518 201 G N -0.548 108.236 108.800 -0.027 0.000 2.563 201 G HA2 0.585 4.545 3.960 0.001 0.000 0.302 201 G HA3 0.585 4.545 3.960 0.001 0.000 0.302 201 G C -1.359 173.532 174.900 -0.015 0.000 1.301 201 G CA -0.308 44.774 45.100 -0.029 0.000 0.965 201 G HN 0.254 nan 8.290 nan 0.000 0.480 202 V N 0.553 120.454 119.914 -0.020 0.000 2.487 202 V HA 0.704 4.824 4.120 0.001 0.000 0.298 202 V C 0.134 176.213 176.094 -0.025 0.000 1.028 202 V CA -0.706 61.587 62.300 -0.012 0.000 0.860 202 V CB 1.589 33.408 31.823 -0.007 0.000 0.991 202 V HN 1.144 nan 8.190 nan 0.000 0.427 203 A N 7.333 130.138 122.820 -0.025 0.000 2.508 203 A HA 0.813 5.134 4.320 0.001 0.000 0.336 203 A C -2.775 174.789 177.584 -0.034 0.000 1.360 203 A CA -1.631 50.385 52.037 -0.035 0.000 0.841 203 A CB 0.544 19.520 19.000 -0.039 0.000 1.136 203 A HN 0.591 nan 8.150 nan 0.000 0.489 204 P HA 0.288 nan 4.420 nan 0.000 0.272 204 P C 0.940 178.207 177.300 -0.056 0.000 1.223 204 P CA 0.216 63.286 63.100 -0.050 0.000 0.784 204 P CB 1.412 33.072 31.700 -0.066 0.000 0.923 205 G N 0.987 109.758 108.800 -0.048 0.000 2.593 205 G HA2 0.145 4.105 3.960 0.001 0.000 0.212 205 G HA3 0.145 4.105 3.960 0.001 0.000 0.212 205 G C -0.499 174.346 174.900 -0.091 0.000 1.934 205 G CA 0.016 45.090 45.100 -0.043 0.000 0.861 205 G HN 0.424 nan 8.290 nan 0.000 0.629 206 V N 1.364 121.242 119.914 -0.060 0.000 2.333 206 V HA 0.543 4.663 4.120 0.001 0.000 0.274 206 V C 0.330 176.376 176.094 -0.080 0.000 1.028 206 V CA -0.164 62.077 62.300 -0.099 0.000 0.851 206 V CB 0.723 32.538 31.823 -0.015 0.000 1.000 206 V HN 0.525 nan 8.190 nan 0.000 0.456 207 S N 4.441 120.071 115.700 -0.117 0.000 3.362 207 S HA 0.569 5.039 4.470 0.001 0.000 0.235 207 S C 0.034 174.579 174.600 -0.093 0.000 1.026 207 S CA -0.692 57.455 58.200 -0.088 0.000 1.257 207 S CB 0.510 63.657 63.200 -0.089 0.000 1.187 207 S HN 0.534 nan 8.310 nan 0.000 0.660 208 L N 2.589 123.762 121.223 -0.083 0.000 2.654 208 L HA 0.116 4.457 4.340 0.001 0.000 0.271 208 L C -0.596 176.209 176.870 -0.107 0.000 1.169 208 L CA -0.074 54.721 54.840 -0.074 0.000 0.947 208 L CB -0.331 41.694 42.059 -0.057 0.000 1.232 208 L HN 0.456 nan 8.230 nan 0.000 0.486 209 L N 6.976 128.143 121.223 -0.093 0.000 2.439 209 L HA 0.237 4.578 4.340 0.001 0.000 0.269 209 L C -1.562 175.260 176.870 -0.080 0.000 1.179 209 L CA -1.642 53.129 54.840 -0.114 0.000 0.828 209 L CB 0.014 42.027 42.059 -0.077 0.000 1.106 209 L HN 0.448 nan 8.230 nan 0.000 0.467 210 P HA -0.001 nan 4.420 nan 0.000 0.269 210 P C 0.891 178.197 177.300 0.011 0.000 1.209 210 P CA -0.301 62.789 63.100 -0.017 0.000 0.776 210 P CB 0.882 32.608 31.700 0.045 0.000 0.876 211 V N 2.582 122.509 119.914 0.021 0.000 2.332 211 V HA -0.284 3.836 4.120 0.001 0.000 0.248 211 V C 2.527 178.640 176.094 0.031 0.000 1.055 211 V CA 2.718 65.031 62.300 0.022 0.000 1.038 211 V CB -1.695 30.141 31.823 0.022 0.000 0.651 211 V HN 0.712 nan 8.190 nan 0.000 0.450 212 A N -1.071 121.776 122.820 0.045 0.000 2.172 212 A HA 0.029 4.350 4.320 0.001 0.000 0.216 212 A C 1.401 179.018 177.584 0.054 0.000 1.154 212 A CA 0.552 52.618 52.037 0.049 0.000 0.701 212 A CB -0.393 18.642 19.000 0.058 0.000 0.789 212 A HN 0.529 nan 8.150 nan 0.000 0.465 213 M N 0.720 120.353 119.600 0.056 0.000 2.217 213 M HA 0.399 4.879 4.480 0.001 0.000 0.354 213 M C 0.724 177.059 176.300 0.058 0.000 1.225 213 M CA -0.089 55.249 55.300 0.064 0.000 1.137 213 M CB 0.660 33.294 32.600 0.056 0.000 1.576 213 M HN 0.283 nan 8.290 nan 0.000 0.461 214 G N 2.189 111.029 108.800 0.067 0.000 2.594 214 G HA2 0.018 3.978 3.960 0.001 0.000 0.243 214 G HA3 0.018 3.978 3.960 0.001 0.000 0.243 214 G C 0.431 175.368 174.900 0.062 0.000 1.229 214 G CA -0.395 44.740 45.100 0.058 0.000 0.843 214 G HN 0.913 nan 8.290 nan 0.000 0.578 215 E N 0.162 120.391 120.200 0.048 0.000 2.208 215 E HA -0.094 4.257 4.350 0.001 0.000 0.193 215 E C 1.962 178.594 176.600 0.053 0.000 0.988 215 E CA 0.788 57.216 56.400 0.046 0.000 0.828 215 E CB 0.252 29.971 29.700 0.032 0.000 0.763 215 E HN 0.575 nan 8.360 nan 0.000 0.478 216 E N 0.503 120.735 120.200 0.053 0.000 2.158 216 E HA -0.066 4.285 4.350 0.001 0.000 0.191 216 E C 1.758 178.401 176.600 0.073 0.000 0.982 216 E CA 0.623 57.053 56.400 0.050 0.000 0.823 216 E CB 0.111 29.833 29.700 0.037 0.000 0.766 216 E HN 0.292 nan 8.360 nan 0.000 0.468 217 E N 0.398 120.662 120.200 0.107 0.000 2.072 217 E HA -0.160 4.190 4.350 0.001 0.000 0.191 217 E C 1.865 178.627 176.600 0.270 0.000 0.985 217 E CA 0.899 57.412 56.400 0.188 0.000 0.801 217 E CB -0.028 29.798 29.700 0.210 0.000 0.750 217 E HN 0.133 nan 8.360 nan 0.000 0.452 218 K N 0.716 121.224 120.400 0.180 0.000 2.032 218 K HA -0.170 4.151 4.320 0.001 0.000 0.209 218 K C 1.761 178.455 176.600 0.157 0.000 1.048 218 K CA 1.521 57.904 56.287 0.160 0.000 0.927 218 K CB -0.029 32.522 32.500 0.084 0.000 0.712 218 K HN 0.029 nan 8.250 nan 0.000 0.441 219 D N 0.419 120.880 120.400 0.103 0.000 2.183 219 D HA -0.120 4.520 4.640 0.001 0.000 0.203 219 D C 1.695 178.027 176.300 0.053 0.000 0.969 219 D CA 0.931 54.972 54.000 0.068 0.000 0.842 219 D CB 0.023 40.847 40.800 0.039 0.000 0.957 219 D HN 0.132 nan 8.370 nan 0.000 0.484 220 K N -0.517 119.909 120.400 0.043 0.000 2.063 220 K HA -0.163 4.158 4.320 0.001 0.000 0.208 220 K C 1.922 178.452 176.600 -0.117 0.000 1.048 220 K CA 1.112 57.361 56.287 -0.062 0.000 0.928 220 K CB -0.138 32.296 32.500 -0.110 0.000 0.713 220 K HN 0.165 nan 8.250 nan 0.000 0.442 221 W N 0.794 122.089 121.300 -0.009 0.000 2.476 221 W HA 0.061 4.722 4.660 0.000 0.000 0.281 221 W C 2.292 178.799 176.519 -0.020 0.000 1.230 221 W CA 0.453 57.789 57.345 -0.016 0.000 1.287 221 W CB 0.099 29.548 29.460 -0.017 0.000 1.108 221 W HN 0.021 nan 8.180 nan 0.000 0.567 222 R N 0.223 120.840 120.500 0.194 0.000 2.096 222 R HA -0.088 4.253 4.340 0.001 0.000 0.235 222 R C 2.031 178.363 176.300 0.054 0.000 1.127 222 R CA 1.200 57.363 56.100 0.105 0.000 0.968 222 R CB -0.433 29.911 30.300 0.074 0.000 0.861 222 R HN 0.168 nan 8.270 nan 0.000 0.440 223 R N 0.645 121.160 120.500 0.025 0.000 2.237 223 R HA -0.081 4.259 4.340 0.001 0.000 0.219 223 R C 1.805 178.089 176.300 -0.028 0.000 1.080 223 R CA 1.011 57.105 56.100 -0.010 0.000 0.995 223 R CB 0.034 30.316 30.300 -0.030 0.000 0.875 223 R HN 0.186 nan 8.270 nan 0.000 0.462 224 K N 0.152 120.535 120.400 -0.028 0.000 2.296 224 K HA 0.039 4.360 4.320 0.001 0.000 0.200 224 K C 0.244 176.837 176.600 -0.010 0.000 1.048 224 K CA 0.385 56.643 56.287 -0.048 0.000 0.966 224 K CB 0.434 32.889 32.500 -0.076 0.000 0.754 224 K HN -0.066 nan 8.250 nan 0.000 0.466 225 V N 3.453 123.379 119.914 0.021 0.000 2.415 225 V HA 0.028 4.148 4.120 0.001 0.000 0.267 225 V C -1.708 174.387 176.094 0.002 0.000 1.042 225 V CA -1.125 61.188 62.300 0.022 0.000 1.000 225 V CB 0.875 32.719 31.823 0.036 0.000 1.015 225 V HN 0.036 nan 8.190 nan 0.000 0.478 226 P HA -0.108 nan 4.420 nan 0.000 0.215 226 P C 0.545 177.841 177.300 -0.007 0.000 1.153 226 P CA 0.671 63.764 63.100 -0.012 0.000 0.853 226 P CB 0.212 31.904 31.700 -0.014 0.000 0.788 227 L N -0.429 120.792 121.223 -0.003 0.000 2.356 227 L HA 0.479 4.819 4.340 0.001 0.000 0.282 227 L C 1.094 177.963 176.870 -0.002 0.000 1.132 227 L CA 0.511 55.349 54.840 -0.004 0.000 0.923 227 L CB -0.919 41.137 42.059 -0.005 0.000 1.278 227 L HN 0.314 nan 8.230 nan 0.000 0.436 228 G N 3.002 111.801 108.800 -0.002 0.000 2.213 228 G HA2 -0.320 3.641 3.960 0.001 0.000 0.236 228 G HA3 -0.320 3.641 3.960 0.001 0.000 0.236 228 G C 0.708 175.610 174.900 0.003 0.000 0.991 228 G CA 0.034 45.134 45.100 -0.000 0.000 0.629 228 G HN 0.594 nan 8.290 nan 0.000 0.517 229 R N -0.854 119.648 120.500 0.004 0.000 3.641 229 R HA -0.193 4.147 4.340 0.001 0.000 0.286 229 R C 0.831 177.141 176.300 0.016 0.000 1.153 229 R CA 2.181 58.286 56.100 0.008 0.000 0.775 229 R CB -1.744 28.558 30.300 0.002 0.000 1.215 229 R HN 1.227 nan 8.270 nan 0.000 0.474 230 R N -1.019 119.492 120.500 0.018 0.000 2.831 230 R HA 0.516 4.857 4.340 0.001 0.000 0.266 230 R C -0.638 175.675 176.300 0.021 0.000 1.051 230 R CA -1.153 54.959 56.100 0.020 0.000 0.943 230 R CB 1.176 31.482 30.300 0.011 0.000 1.228 230 R HN 0.045 nan 8.270 nan 0.000 0.467 231 E N 1.322 121.532 120.200 0.016 0.000 2.283 231 E HA 0.414 4.764 4.350 0.001 0.000 0.267 231 E C -0.723 175.873 176.600 -0.008 0.000 1.045 231 E CA -0.648 55.755 56.400 0.004 0.000 0.884 231 E CB 1.474 31.171 29.700 -0.006 0.000 1.106 231 E HN 0.664 nan 8.360 nan 0.000 0.408 232 A N 1.982 124.792 122.820 -0.018 0.000 2.450 232 A HA 0.273 4.594 4.320 0.001 0.000 0.255 232 A C 0.550 178.120 177.584 -0.023 0.000 1.096 232 A CA 0.051 52.076 52.037 -0.020 0.000 0.778 232 A CB -0.189 18.796 19.000 -0.026 0.000 1.031 232 A HN 0.712 nan 8.150 nan 0.000 0.494 233 S N 2.129 117.819 115.700 -0.017 0.000 2.579 233 S HA 0.382 4.852 4.470 0.001 0.000 0.275 233 S C 1.305 175.893 174.600 -0.019 0.000 1.345 233 S CA -0.115 58.075 58.200 -0.016 0.000 1.031 233 S CB 1.071 64.264 63.200 -0.010 0.000 0.892 233 S HN 1.640 nan 8.310 nan 0.000 0.529 234 A N 1.614 124.422 122.820 -0.019 0.000 2.024 234 A HA -0.088 4.232 4.320 0.001 0.000 0.220 234 A C 1.935 179.512 177.584 -0.012 0.000 1.164 234 A CA 1.809 53.834 52.037 -0.019 0.000 0.643 234 A CB -0.959 18.031 19.000 -0.017 0.000 0.806 234 A HN 0.909 nan 8.150 nan 0.000 0.451 235 E N -0.228 119.967 120.200 -0.008 0.000 2.152 235 E HA -0.122 4.228 4.350 0.001 0.000 0.192 235 E C 2.131 178.730 176.600 -0.002 0.000 0.983 235 E CA 1.183 57.581 56.400 -0.002 0.000 0.818 235 E CB -0.248 29.453 29.700 0.001 0.000 0.758 235 E HN 0.754 nan 8.360 nan 0.000 0.467 236 Q N -0.110 119.686 119.800 -0.007 0.000 2.167 236 Q HA -0.094 4.246 4.340 0.001 0.000 0.202 236 Q C 1.773 177.769 176.000 -0.008 0.000 0.970 236 Q CA 0.750 56.548 55.803 -0.008 0.000 0.855 236 Q CB 0.051 28.781 28.738 -0.012 0.000 0.911 236 Q HN 0.289 nan 8.270 nan 0.000 0.438 237 I N 0.368 120.931 120.570 -0.012 0.000 2.286 237 I HA -0.159 4.012 4.170 0.001 0.000 0.245 237 I C 2.283 178.398 176.117 -0.004 0.000 1.104 237 I CA 1.098 62.391 61.300 -0.012 0.000 1.397 237 I CB -1.486 36.501 38.000 -0.022 0.000 1.072 237 I HN 0.088 nan 8.210 nan 0.000 0.417 238 A N 0.585 123.403 122.820 -0.003 0.000 1.972 238 A HA -0.196 4.125 4.320 0.001 0.000 0.219 238 A C 1.977 179.570 177.584 0.015 0.000 1.169 238 A CA 1.591 53.629 52.037 0.000 0.000 0.635 238 A CB -0.533 18.467 19.000 0.000 0.000 0.810 238 A HN 0.339 nan 8.150 nan 0.000 0.446 239 D N 0.170 120.582 120.400 0.020 0.000 2.144 239 D HA -0.087 4.554 4.640 0.001 0.000 0.199 239 D C 2.206 178.547 176.300 0.068 0.000 0.984 239 D CA 1.497 55.518 54.000 0.036 0.000 0.834 239 D CB -0.256 40.554 40.800 0.017 0.000 0.955 239 D HN 0.443 nan 8.370 nan 0.000 0.465 240 A N 0.509 123.362 122.820 0.056 0.000 1.929 240 A HA -0.083 4.237 4.320 0.001 0.000 0.216 240 A C 2.545 180.201 177.584 0.120 0.000 1.176 240 A CA 0.832 52.928 52.037 0.098 0.000 0.628 240 A CB -0.589 18.442 19.000 0.053 0.000 0.816 240 A HN 0.121 nan 8.150 nan 0.000 0.444 241 V N 0.696 120.639 119.914 0.050 0.000 2.295 241 V HA -0.256 3.864 4.120 0.001 0.000 0.246 241 V C 2.433 178.528 176.094 0.001 0.000 1.049 241 V CA 1.794 64.098 62.300 0.007 0.000 1.024 241 V CB -0.645 31.161 31.823 -0.028 0.000 0.648 241 V HN 0.513 nan 8.190 nan 0.000 0.447 242 I N -0.392 120.193 120.570 0.025 0.000 2.264 242 I HA -0.253 3.918 4.170 0.001 0.000 0.248 242 I C 2.369 178.534 176.117 0.080 0.000 1.111 242 I CA 1.965 63.285 61.300 0.033 0.000 1.382 242 I CB -1.075 36.958 38.000 0.054 0.000 1.060 242 I HN 0.412 nan 8.210 nan 0.000 0.418 243 F N 1.710 121.658 119.950 -0.004 0.000 2.146 243 F HA -0.162 4.366 4.527 0.001 0.000 0.298 243 F C 2.284 178.089 175.800 0.007 0.000 1.096 243 F CA 1.523 59.527 58.000 0.006 0.000 1.275 243 F CB -0.417 38.585 39.000 0.004 0.000 1.008 243 F HN -0.090 nan 8.300 nan 0.000 0.480 244 L N 0.144 121.250 121.223 -0.195 0.000 2.217 244 L HA -0.115 4.225 4.340 0.001 0.000 0.211 244 L C 2.340 179.077 176.870 -0.221 0.000 1.107 244 L CA 1.025 55.695 54.840 -0.283 0.000 0.783 244 L CB -0.564 41.444 42.059 -0.086 0.000 0.919 244 L HN 0.277 nan 8.230 nan 0.000 0.442 245 V N -4.210 115.617 119.914 -0.146 0.000 3.235 245 V HA 0.068 4.188 4.120 0.001 0.000 0.259 245 V C 1.455 177.528 176.094 -0.036 0.000 1.133 245 V CA 0.289 62.537 62.300 -0.087 0.000 1.128 245 V CB -0.559 31.197 31.823 -0.112 0.000 0.757 245 V HN 0.385 nan 8.190 nan 0.000 0.469 246 S N 0.956 116.605 115.700 -0.085 0.000 2.634 246 S HA 0.489 4.960 4.470 0.001 0.000 0.261 246 S C 1.456 176.009 174.600 -0.077 0.000 1.271 246 S CA 0.219 58.395 58.200 -0.040 0.000 0.985 246 S CB 0.890 64.078 63.200 -0.020 0.000 0.968 246 S HN 0.623 nan 8.310 nan 0.000 0.568 247 G N 0.071 108.854 108.800 -0.028 0.000 2.559 247 G HA2 -0.034 3.927 3.960 0.001 0.000 0.216 247 G HA3 -0.034 3.927 3.960 0.001 0.000 0.216 247 G C 1.027 175.909 174.900 -0.030 0.000 1.126 247 G CA 0.358 45.445 45.100 -0.022 0.000 0.778 247 G HN 0.697 nan 8.290 nan 0.000 0.543 248 S N 0.103 115.776 115.700 -0.045 0.000 2.660 248 S HA 0.362 4.832 4.470 0.001 0.000 0.223 248 S C 1.550 176.070 174.600 -0.134 0.000 0.963 248 S CA 0.512 58.717 58.200 0.008 0.000 0.932 248 S CB 0.263 63.576 63.200 0.188 0.000 0.775 248 S HN 0.560 nan 8.310 nan 0.000 0.531 249 A N 0.196 122.848 122.820 -0.280 0.000 2.630 249 A HA 0.294 4.614 4.320 0.001 0.000 0.287 249 A C 1.148 178.656 177.584 -0.127 0.000 1.040 249 A CA -0.356 51.474 52.037 -0.346 0.000 0.971 249 A CB 0.150 18.683 19.000 -0.777 0.000 1.241 249 A HN 0.294 nan 8.150 nan 0.000 0.558 250 Q N -1.361 118.416 119.800 -0.039 0.000 2.500 250 Q HA -0.085 4.255 4.340 0.001 0.000 0.213 250 Q C 0.665 176.722 176.000 0.095 0.000 0.974 250 Q CA 1.023 56.837 55.803 0.018 0.000 0.918 250 Q CB -0.100 28.658 28.738 0.033 0.000 0.980 250 Q HN 0.799 nan 8.270 nan 0.000 0.505 251 Y N -0.205 120.077 120.300 -0.030 0.000 2.467 251 Y HA 0.252 4.803 4.550 0.001 0.000 0.250 251 Y C 0.165 176.060 175.900 -0.007 0.000 1.155 251 Y CA -0.367 57.727 58.100 -0.009 0.000 1.249 251 Y CB 0.810 39.272 38.460 0.004 0.000 1.146 251 Y HN -0.112 nan 8.280 nan 0.000 0.524 252 I N 0.995 121.566 120.570 0.002 0.000 2.312 252 I HA 0.251 4.422 4.170 0.001 0.000 0.291 252 I C 0.072 176.143 176.117 -0.076 0.000 1.031 252 I CA -0.025 61.259 61.300 -0.028 0.000 1.293 252 I CB 1.128 39.129 38.000 0.001 0.000 1.403 252 I HN -0.082 nan 8.210 nan 0.000 0.484 253 T N 3.727 118.226 114.554 -0.092 0.000 2.956 253 T HA 0.539 4.890 4.350 0.001 0.000 0.312 253 T C 0.414 175.081 174.700 -0.055 0.000 1.151 253 T CA 0.286 62.340 62.100 -0.076 0.000 1.024 253 T CB 1.451 70.265 68.868 -0.090 0.000 1.140 253 T HN 0.940 nan 8.240 nan 0.000 0.473 254 G N 2.520 111.298 108.800 -0.037 0.000 2.148 254 G HA2 -0.208 3.752 3.960 0.001 0.000 0.254 254 G HA3 -0.208 3.752 3.960 0.001 0.000 0.254 254 G C 0.100 174.992 174.900 -0.014 0.000 0.981 254 G CA 0.400 45.485 45.100 -0.024 0.000 0.670 254 G HN 0.970 nan 8.290 nan 0.000 0.528 255 S N -0.243 115.452 115.700 -0.009 0.000 2.489 255 S HA 0.738 5.208 4.470 0.001 0.000 0.291 255 S C 0.182 174.786 174.600 0.007 0.000 1.151 255 S CA -0.457 57.748 58.200 0.008 0.000 1.082 255 S CB 1.686 64.903 63.200 0.029 0.000 1.019 255 S HN 0.387 nan 8.310 nan 0.000 0.492 256 I N 3.069 123.642 120.570 0.006 0.000 2.362 256 I HA 0.410 4.580 4.170 0.001 0.000 0.289 256 I C -0.649 175.475 176.117 0.011 0.000 0.994 256 I CA -0.390 60.909 61.300 -0.000 0.000 1.158 256 I CB 1.103 39.092 38.000 -0.018 0.000 1.315 256 I HN 0.447 nan 8.210 nan 0.000 0.451 257 I N 6.513 127.094 120.570 0.018 0.000 2.312 257 I HA 0.282 4.452 4.170 0.001 0.000 0.290 257 I C 0.113 176.233 176.117 0.004 0.000 1.008 257 I CA -0.767 60.547 61.300 0.023 0.000 1.226 257 I CB 0.762 38.793 38.000 0.052 0.000 1.371 257 I HN 0.465 nan 8.210 nan 0.000 0.468 258 K N 5.135 125.533 120.400 -0.003 0.000 2.368 258 K HA 0.310 4.630 4.320 0.001 0.000 0.282 258 K C -0.482 176.111 176.600 -0.011 0.000 1.035 258 K CA -0.180 56.102 56.287 -0.010 0.000 0.973 258 K CB 1.329 33.824 32.500 -0.008 0.000 0.957 258 K HN 0.381 nan 8.250 nan 0.000 0.474 259 V N 4.090 123.995 119.914 -0.015 0.000 2.320 259 V HA 0.039 4.159 4.120 0.001 0.000 0.257 259 V C -0.205 175.878 176.094 -0.018 0.000 0.996 259 V CA -0.468 61.822 62.300 -0.017 0.000 0.928 259 V CB 0.274 32.087 31.823 -0.017 0.000 1.169 259 V HN 0.870 nan 8.190 nan 0.000 0.475 260 D N 0.993 121.386 120.400 -0.012 0.000 2.520 260 D HA 0.150 4.790 4.640 0.001 0.000 0.223 260 D C 1.415 177.717 176.300 0.002 0.000 1.186 260 D CA 0.388 54.384 54.000 -0.006 0.000 0.821 260 D CB 0.706 41.505 40.800 -0.001 0.000 1.072 260 D HN 0.560 nan 8.370 nan 0.000 0.518 261 G N 0.607 109.405 108.800 -0.003 0.000 2.258 261 G HA2 -0.096 3.865 3.960 0.001 0.000 0.274 261 G HA3 -0.096 3.865 3.960 0.001 0.000 0.274 261 G C 1.248 176.149 174.900 0.002 0.000 1.021 261 G CA 0.763 45.863 45.100 -0.002 0.000 0.798 261 G HN 1.430 nan 8.290 nan 0.000 0.507 262 G N -1.874 106.927 108.800 0.002 0.000 2.157 262 G HA2 -0.165 3.795 3.960 0.001 0.000 0.248 262 G HA3 -0.165 3.795 3.960 0.001 0.000 0.248 262 G C 1.161 176.066 174.900 0.008 0.000 0.979 262 G CA 0.997 46.099 45.100 0.003 0.000 0.650 262 G HN 1.578 nan 8.290 nan 0.000 0.529 263 L N 2.098 123.333 121.223 0.019 0.000 2.079 263 L HA -0.000 4.340 4.340 0.001 0.000 0.210 263 L C 2.858 179.749 176.870 0.036 0.000 1.081 263 L CA 3.319 58.180 54.840 0.036 0.000 0.752 263 L CB -0.472 41.629 42.059 0.070 0.000 0.896 263 L HN 0.784 nan 8.230 nan 0.000 0.433 264 S N -1.712 114.008 115.700 0.032 0.000 2.555 264 S HA -0.052 4.418 4.470 0.001 0.000 0.230 264 S C 1.699 176.316 174.600 0.029 0.000 0.978 264 S CA 0.833 59.054 58.200 0.034 0.000 0.934 264 S CB -0.644 62.572 63.200 0.026 0.000 0.766 264 S HN 0.527 nan 8.310 nan 0.000 0.533 265 L N 1.198 122.433 121.223 0.019 0.000 2.567 265 L HA 0.284 4.624 4.340 0.001 0.000 0.225 265 L C -0.063 176.814 176.870 0.011 0.000 1.119 265 L CA -0.158 54.694 54.840 0.020 0.000 0.871 265 L CB 0.062 42.130 42.059 0.015 0.000 1.036 265 L HN 0.166 nan 8.230 nan 0.000 0.459 266 V N 0.816 120.718 119.914 -0.020 0.000 2.432 266 V HA 0.049 4.169 4.120 0.001 0.000 0.271 266 V C 0.239 176.282 176.094 -0.085 0.000 1.046 266 V CA -0.776 61.463 62.300 -0.102 0.000 0.945 266 V CB 0.143 31.891 31.823 -0.125 0.000 0.992 266 V HN 0.378 nan 8.190 nan 0.000 0.471 267 H N 3.525 122.596 119.070 0.002 0.000 2.660 267 H HA 0.658 5.214 4.556 0.000 0.000 0.374 267 H C 0.543 175.866 175.328 -0.009 0.000 1.291 267 H CA 0.037 56.085 56.048 0.001 0.000 1.437 267 H CB 0.316 30.078 29.762 0.001 0.000 1.509 267 H HN 0.767 nan 8.280 nan 0.000 0.614 268 A N 0.000 122.926 122.820 0.177 0.000 2.254 268 A HA 0.000 4.320 4.320 0.001 0.000 0.244 268 A CA 0.000 52.096 52.037 0.099 0.000 0.836 268 A CB 0.000 19.051 19.000 0.086 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486