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 3knz_1_F DATA FIRST_RESID -3 DATA SEQUENCE YFQGXNETPL RLLEXLTQTR EDLWRAAQAL TERGVTRIIL TGSGTSYHGA DATA SEQUENCE LTARTFXQRW CALPVDVCWP FXLDDETLAR SGKALVVGIS QGGGSLSTLA DATA SEQUENCE AXERARNVGH ITASXAGVAP ATIDRAADYI LTVPXXXXXX XXXTKGYHCT DATA SEQUENCE VLNLXLLALA VAGQQQRLDG EQRRSLLLRX EKTFNHLPAL VTASQAWAQT DATA SEQUENCE NALALRDSAD IRLTGPATLF GTVQEGALKX LETLRCPVSG YEFEEFIHGI DATA SEQUENCE YNAFNAQSAL IXLDPQPDAR QDRLAQILGE WTPSIYRIGP QVENNGLNLN DATA SEQUENCE FPFVNDEDFA VFEYIIPLQX LCAILP 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 -3 Y HA 0.000 nan 4.550 nan 0.000 0.201 -3 Y C 0.000 175.780 175.900 -0.200 0.000 1.272 -3 Y CA 0.000 57.980 58.100 -0.200 0.000 1.940 -3 Y CB 0.000 38.250 38.460 -0.351 0.000 1.050 -2 F N 1.286 121.364 119.950 0.214 0.000 2.259 -2 F HA 0.025 4.552 4.527 0.000 0.000 0.298 -2 F C 2.719 178.550 175.800 0.051 0.000 1.088 -2 F CA 2.083 60.163 58.000 0.134 0.000 1.358 -2 F CB -1.075 37.980 39.000 0.091 0.000 1.040 -2 F HN 0.246 nan 8.300 nan 0.000 0.505 -1 Q N 1.339 121.253 119.800 0.190 0.000 2.234 -1 Q HA 0.070 4.410 4.340 0.000 0.000 0.206 -1 Q C 1.681 177.698 176.000 0.029 0.000 0.980 -1 Q CA 1.335 57.191 55.803 0.088 0.000 0.869 -1 Q CB -1.668 27.102 28.738 0.053 0.000 0.912 -1 Q HN 0.418 nan 8.270 nan 0.000 0.436 3 E N 0.536 120.726 120.200 -0.017 0.000 2.447 3 E HA 0.156 4.506 4.350 0.000 0.000 0.195 3 E C 0.756 177.303 176.600 -0.088 0.000 1.028 3 E CA 0.668 57.040 56.400 -0.046 0.000 0.876 3 E CB 0.260 29.937 29.700 -0.039 0.000 0.885 3 E HN 0.188 nan 8.360 nan 0.000 0.500 4 T N 1.629 116.117 114.554 -0.111 0.000 2.684 4 T HA -0.115 4.235 4.350 0.000 0.000 0.267 4 T C -0.962 173.588 174.700 -0.250 0.000 1.036 4 T CA 1.178 63.164 62.100 -0.190 0.000 1.148 4 T CB -1.039 67.668 68.868 -0.269 0.000 0.863 4 T HN 0.134 nan 8.240 nan 0.000 0.436 5 P HA -0.041 nan 4.420 nan 0.000 0.215 5 P C 1.625 178.800 177.300 -0.209 0.000 1.153 5 P CA 0.583 63.560 63.100 -0.205 0.000 0.853 5 P CB -0.172 31.484 31.700 -0.073 0.000 0.788 6 L N -0.511 120.629 121.223 -0.138 0.000 2.046 6 L HA -0.141 4.199 4.340 0.000 0.000 0.208 6 L C 2.243 179.022 176.870 -0.151 0.000 1.077 6 L CA 1.940 56.712 54.840 -0.113 0.000 0.747 6 L CB -0.825 41.190 42.059 -0.074 0.000 0.896 6 L HN -0.180 nan 8.230 nan 0.000 0.432 7 R N -0.534 119.861 120.500 -0.175 0.000 2.092 7 R HA -0.052 4.288 4.340 0.000 0.000 0.231 7 R C 2.265 178.406 176.300 -0.264 0.000 1.119 7 R CA 1.355 57.349 56.100 -0.176 0.000 0.970 7 R CB -0.945 29.266 30.300 -0.147 0.000 0.864 7 R HN 0.418 nan 8.270 nan 0.000 0.440 8 L N 0.471 121.429 121.223 -0.443 0.000 2.093 8 L HA -0.119 4.221 4.340 0.000 0.000 0.208 8 L C 2.486 178.984 176.870 -0.620 0.000 1.085 8 L CA 0.942 55.322 54.840 -0.766 0.000 0.755 8 L CB -0.483 40.660 42.059 -1.527 0.000 0.904 8 L HN 0.088 nan 8.230 nan 0.000 0.435 9 L N -0.453 120.534 121.223 -0.394 0.000 2.017 9 L HA -0.161 4.179 4.340 0.000 0.000 0.208 9 L C 1.404 178.224 176.870 -0.083 0.000 1.073 9 L CA 0.866 55.644 54.840 -0.104 0.000 0.745 9 L CB -0.418 41.621 42.059 -0.033 0.000 0.894 9 L HN 0.273 nan 8.230 nan 0.000 0.432 13 T N -3.013 111.542 114.554 0.002 0.000 3.060 13 T HA 0.181 4.531 4.350 0.000 0.000 0.249 13 T C 0.698 175.404 174.700 0.011 0.000 1.079 13 T CA -0.023 62.080 62.100 0.005 0.000 1.013 13 T CB 0.194 69.060 68.868 -0.003 0.000 0.975 13 T HN 0.131 nan 8.240 nan 0.000 0.518 14 Q N 1.926 121.735 119.800 0.014 0.000 2.352 14 Q HA 0.246 4.586 4.340 0.000 0.000 0.260 14 Q C 1.593 177.624 176.000 0.051 0.000 0.976 14 Q CA 0.217 56.034 55.803 0.024 0.000 0.881 14 Q CB 1.338 30.088 28.738 0.019 0.000 1.235 14 Q HN 0.524 nan 8.270 nan 0.000 0.419 15 T N -0.425 114.158 114.554 0.049 0.000 2.737 15 T HA -0.146 4.204 4.350 0.000 0.000 0.265 15 T C 0.438 175.222 174.700 0.141 0.000 1.038 15 T CA 0.395 62.533 62.100 0.064 0.000 1.144 15 T CB 0.109 68.995 68.868 0.029 0.000 0.866 15 T HN 0.654 nan 8.240 nan 0.000 0.434 16 R N 0.948 121.526 120.500 0.131 0.000 3.267 16 R HA -0.137 4.203 4.340 0.000 0.000 0.254 16 R C 0.964 177.439 176.300 0.291 0.000 0.993 16 R CA 0.970 57.175 56.100 0.174 0.000 0.670 16 R CB -2.653 27.742 30.300 0.158 0.000 1.125 16 R HN 0.866 nan 8.270 nan 0.000 0.434 17 E N 1.319 121.645 120.200 0.211 0.000 2.204 17 E HA -0.207 4.143 4.350 0.000 0.000 0.195 17 E C 1.435 178.165 176.600 0.216 0.000 0.990 17 E CA 1.468 58.002 56.400 0.224 0.000 0.821 17 E CB -0.319 29.449 29.700 0.114 0.000 0.750 17 E HN 0.666 nan 8.360 nan 0.000 0.477 18 D N 0.907 121.399 120.400 0.153 0.000 2.116 18 D HA -0.199 4.441 4.640 0.000 0.000 0.193 18 D C 1.997 178.348 176.300 0.084 0.000 0.998 18 D CA 1.478 55.552 54.000 0.123 0.000 0.836 18 D CB -0.690 40.166 40.800 0.094 0.000 0.951 18 D HN 0.500 nan 8.370 nan 0.000 0.449 19 L N -1.478 119.772 121.223 0.045 0.000 2.093 19 L HA -0.063 4.277 4.340 0.000 0.000 0.208 19 L C 2.655 179.421 176.870 -0.172 0.000 1.085 19 L CA 1.045 55.824 54.840 -0.101 0.000 0.755 19 L CB -0.539 41.407 42.059 -0.190 0.000 0.904 19 L HN 0.066 nan 8.230 nan 0.000 0.435 20 W N 0.227 121.513 121.300 -0.023 0.000 2.418 20 W HA -0.062 4.598 4.660 0.000 0.000 0.292 20 W C 2.777 179.264 176.519 -0.054 0.000 1.213 20 W CA 0.510 57.836 57.345 -0.031 0.000 1.283 20 W CB -0.196 29.256 29.460 -0.014 0.000 1.119 20 W HN -0.050 nan 8.180 nan 0.000 0.542 21 R N 0.092 120.685 120.500 0.154 0.000 2.081 21 R HA -0.114 4.226 4.340 0.000 0.000 0.235 21 R C 2.345 178.511 176.300 -0.224 0.000 1.131 21 R CA 1.492 57.630 56.100 0.063 0.000 0.960 21 R CB -0.926 29.477 30.300 0.172 0.000 0.856 21 R HN 0.168 nan 8.270 nan 0.000 0.436 22 A N 1.382 123.998 122.820 -0.341 0.000 1.858 22 A HA -0.139 4.181 4.320 0.000 0.000 0.216 22 A C 2.402 179.754 177.584 -0.387 0.000 1.190 22 A CA 1.780 53.442 52.037 -0.625 0.000 0.617 22 A CB -0.770 18.026 19.000 -0.340 0.000 0.827 22 A HN 0.397 nan 8.150 nan 0.000 0.443 23 A N -0.869 121.809 122.820 -0.235 0.000 1.940 23 A HA -0.247 4.073 4.320 0.000 0.000 0.219 23 A C 2.220 179.749 177.584 -0.091 0.000 1.176 23 A CA 1.935 53.870 52.037 -0.171 0.000 0.631 23 A CB -0.627 18.235 19.000 -0.229 0.000 0.814 23 A HN 0.702 nan 8.150 nan 0.000 0.446 24 Q N -0.517 119.257 119.800 -0.044 0.000 2.050 24 Q HA -0.149 4.191 4.340 0.000 0.000 0.202 24 Q C 2.223 178.201 176.000 -0.036 0.000 0.980 24 Q CA 1.726 57.534 55.803 0.007 0.000 0.840 24 Q CB -0.369 28.402 28.738 0.055 0.000 0.898 24 Q HN 0.598 nan 8.270 nan 0.000 0.424 25 A N 1.359 124.102 122.820 -0.129 0.000 1.883 25 A HA -0.207 4.113 4.320 0.000 0.000 0.217 25 A C 2.100 179.645 177.584 -0.066 0.000 1.186 25 A CA 1.452 53.427 52.037 -0.104 0.000 0.624 25 A CB -1.038 17.757 19.000 -0.342 0.000 0.822 25 A HN 0.585 nan 8.150 nan 0.000 0.444 26 L N -0.489 120.664 121.223 -0.116 0.000 2.043 26 L HA -0.216 4.124 4.340 0.000 0.000 0.212 26 L C 2.490 179.345 176.870 -0.025 0.000 1.075 26 L CA 2.426 57.229 54.840 -0.062 0.000 0.752 26 L CB -0.486 41.524 42.059 -0.083 0.000 0.891 26 L HN 0.430 nan 8.230 nan 0.000 0.432 27 T N -0.728 113.812 114.554 -0.022 0.000 2.812 27 T HA -0.137 4.213 4.350 0.000 0.000 0.264 27 T C 1.606 176.312 174.700 0.010 0.000 1.042 27 T CA 1.588 63.687 62.100 -0.001 0.000 1.140 27 T CB -0.125 68.749 68.868 0.010 0.000 0.870 27 T HN 0.481 nan 8.240 nan 0.000 0.445 28 E N 0.660 120.869 120.200 0.014 0.000 2.299 28 E HA 0.088 4.438 4.350 0.000 0.000 0.193 28 E C 1.793 178.409 176.600 0.027 0.000 0.998 28 E CA 0.356 56.770 56.400 0.024 0.000 0.851 28 E CB 0.124 29.844 29.700 0.033 0.000 0.795 28 E HN 0.299 nan 8.360 nan 0.000 0.492 29 R N 0.245 120.763 120.500 0.029 0.000 2.426 29 R HA 0.138 4.478 4.340 0.000 0.000 0.263 29 R C 0.399 176.713 176.300 0.024 0.000 0.961 29 R CA 0.303 56.424 56.100 0.034 0.000 1.086 29 R CB 0.664 30.998 30.300 0.056 0.000 1.186 29 R HN 0.109 nan 8.270 nan 0.000 0.537 30 G N 1.499 110.309 108.800 0.017 0.000 2.338 30 G HA2 -0.249 3.711 3.960 0.000 0.000 0.296 30 G HA3 -0.249 3.711 3.960 0.000 0.000 0.296 30 G C 0.090 175.000 174.900 0.017 0.000 1.040 30 G CA -0.052 45.056 45.100 0.013 0.000 1.004 30 G HN 0.162 nan 8.290 nan 0.000 0.509 31 V N 0.723 120.648 119.914 0.019 0.000 2.508 31 V HA 0.398 4.518 4.120 0.000 0.000 0.281 31 V C 1.791 177.896 176.094 0.019 0.000 1.041 31 V CA 0.948 63.265 62.300 0.028 0.000 1.016 31 V CB 1.228 33.063 31.823 0.021 0.000 0.984 31 V HN 0.836 nan 8.190 nan 0.000 0.478 32 T N 2.495 117.066 114.554 0.029 0.000 3.037 32 T HA 0.207 4.557 4.350 0.000 0.000 0.251 32 T C 0.516 175.220 174.700 0.007 0.000 1.079 32 T CA -0.097 62.013 62.100 0.016 0.000 1.067 32 T CB 0.116 68.996 68.868 0.022 0.000 0.948 32 T HN 0.755 nan 8.240 nan 0.000 0.496 33 R N -0.411 120.096 120.500 0.012 0.000 2.664 33 R HA 0.631 4.971 4.340 0.000 0.000 0.266 33 R C -2.231 174.062 176.300 -0.012 0.000 1.046 33 R CA -1.023 55.073 56.100 -0.007 0.000 0.885 33 R CB 0.563 30.856 30.300 -0.011 0.000 1.254 33 R HN 0.066 nan 8.270 nan 0.000 0.465 34 I N 2.348 122.900 120.570 -0.028 0.000 2.359 34 I HA 0.394 4.564 4.170 0.000 0.000 0.294 34 I C -0.192 175.892 176.117 -0.055 0.000 0.987 34 I CA -0.602 60.676 61.300 -0.036 0.000 1.225 34 I CB 1.744 39.722 38.000 -0.037 0.000 1.366 34 I HN 0.444 nan 8.210 nan 0.000 0.466 35 I N 7.139 127.671 120.570 -0.064 0.000 2.355 35 I HA 0.341 4.511 4.170 0.000 0.000 0.288 35 I C -0.763 175.301 176.117 -0.088 0.000 0.999 35 I CA -0.548 60.700 61.300 -0.088 0.000 1.163 35 I CB 0.908 38.846 38.000 -0.105 0.000 1.316 35 I HN 0.262 nan 8.210 nan 0.000 0.454 36 L N 5.773 126.928 121.223 -0.114 0.000 2.264 36 L HA 0.450 4.790 4.340 0.000 0.000 0.289 36 L C 0.272 177.052 176.870 -0.150 0.000 1.044 36 L CA -0.191 54.577 54.840 -0.121 0.000 0.807 36 L CB 1.472 43.444 42.059 -0.145 0.000 1.192 36 L HN 0.520 nan 8.230 nan 0.000 0.425 37 T N 2.094 116.586 114.554 -0.102 0.000 2.829 37 T HA 0.857 5.207 4.350 0.000 0.000 0.280 37 T C -0.206 174.467 174.700 -0.045 0.000 0.999 37 T CA -0.177 61.872 62.100 -0.085 0.000 0.983 37 T CB 1.579 70.418 68.868 -0.049 0.000 0.968 37 T HN 0.875 nan 8.240 nan 0.000 0.446 38 G N 2.017 110.812 108.800 -0.008 0.000 2.349 38 G HA2 0.533 4.493 3.960 0.000 0.000 0.294 38 G HA3 0.533 4.493 3.960 0.000 0.000 0.294 38 G C -1.559 173.434 174.900 0.155 0.000 1.380 38 G CA -0.655 44.479 45.100 0.057 0.000 0.811 38 G HN 0.839 nan 8.290 nan 0.000 0.519 39 S N -1.325 114.469 115.700 0.156 0.000 2.632 39 S HA 0.835 5.305 4.470 0.000 0.000 0.289 39 S C 0.968 175.599 174.600 0.051 0.000 1.115 39 S CA 0.579 58.894 58.200 0.190 0.000 0.889 39 S CB 1.263 64.602 63.200 0.232 0.000 1.116 39 S HN 2.488 nan 8.310 nan 0.000 0.486 40 G N 1.956 110.730 108.800 -0.044 0.000 2.684 40 G HA2 -0.386 3.574 3.960 0.000 0.000 0.332 40 G HA3 -0.386 3.574 3.960 0.000 0.000 0.332 40 G C 1.032 175.690 174.900 -0.402 0.000 1.306 40 G CA 1.235 46.208 45.100 -0.212 0.000 1.002 40 G HN 0.781 nan 8.290 nan 0.000 0.545 41 T N 0.840 115.349 114.554 -0.075 0.000 2.737 41 T HA -0.106 4.244 4.350 0.000 0.000 0.269 41 T C 2.770 177.543 174.700 0.123 0.000 1.040 41 T CA 2.341 64.508 62.100 0.111 0.000 1.142 41 T CB -0.443 68.522 68.868 0.162 0.000 0.861 41 T HN 0.495 nan 8.240 nan 0.000 0.456 42 S N 0.163 115.896 115.700 0.055 0.000 2.356 42 S HA -0.087 4.383 4.470 0.000 0.000 0.223 42 S C 1.693 176.308 174.600 0.025 0.000 1.032 42 S CA 1.028 59.256 58.200 0.047 0.000 1.005 42 S CB -0.544 62.680 63.200 0.039 0.000 0.867 42 S HN 0.620 nan 8.310 nan 0.000 0.449 43 Y N 1.890 122.096 120.300 -0.156 0.000 2.165 43 Y HA -0.273 4.277 4.550 0.000 0.000 0.286 43 Y C 2.248 178.094 175.900 -0.090 0.000 1.155 43 Y CA 2.043 60.014 58.100 -0.214 0.000 1.164 43 Y CB -0.447 37.806 38.460 -0.346 0.000 0.978 43 Y HN 0.447 nan 8.280 nan 0.000 0.513 44 H N -1.697 117.521 119.070 0.247 0.000 2.353 44 H HA -0.095 4.461 4.556 0.000 0.000 0.300 44 H C 2.422 177.868 175.328 0.197 0.000 1.090 44 H CA 0.604 56.782 56.048 0.216 0.000 1.327 44 H CB -0.548 29.329 29.762 0.192 0.000 1.383 44 H HN 0.485 nan 8.280 nan 0.000 0.508 45 G N 0.722 109.684 108.800 0.270 0.000 2.440 45 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 45 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 45 G C 1.938 176.795 174.900 -0.071 0.000 1.154 45 G CA 0.895 45.976 45.100 -0.031 0.000 0.767 45 G HN 0.498 nan 8.290 nan 0.000 0.552 46 A N 0.711 123.482 122.820 -0.083 0.000 1.865 46 A HA 0.006 4.326 4.320 0.000 0.000 0.217 46 A C 2.473 179.980 177.584 -0.130 0.000 1.191 46 A CA 1.510 53.462 52.037 -0.143 0.000 0.623 46 A CB -0.550 18.297 19.000 -0.254 0.000 0.826 46 A HN 0.359 nan 8.150 nan 0.000 0.444 47 L N -0.843 120.304 121.223 -0.127 0.000 2.012 47 L HA -0.205 4.135 4.340 0.000 0.000 0.210 47 L C 2.805 179.688 176.870 0.022 0.000 1.073 47 L CA 1.944 56.762 54.840 -0.038 0.000 0.748 47 L CB -0.997 41.122 42.059 0.100 0.000 0.891 47 L HN 0.365 nan 8.230 nan 0.000 0.431 48 T N -0.444 114.132 114.554 0.036 0.000 2.833 48 T HA -0.121 4.229 4.350 0.000 0.000 0.269 48 T C 1.659 176.334 174.700 -0.042 0.000 1.054 48 T CA 1.333 63.436 62.100 0.006 0.000 1.135 48 T CB -0.104 68.759 68.868 -0.009 0.000 0.869 48 T HN 0.457 nan 8.240 nan 0.000 0.466 49 A N 0.684 123.477 122.820 -0.045 0.000 2.238 49 A HA 0.262 4.582 4.320 0.000 0.000 0.210 49 A C 2.093 179.721 177.584 0.073 0.000 1.179 49 A CA 0.265 52.308 52.037 0.011 0.000 0.827 49 A CB -0.328 18.674 19.000 0.002 0.000 0.856 49 A HN 0.373 nan 8.150 nan 0.000 0.488 50 R N -0.021 120.490 120.500 0.018 0.000 2.080 50 R HA -0.148 4.192 4.340 0.000 0.000 0.236 50 R C 1.922 178.238 176.300 0.026 0.000 1.137 50 R CA 2.395 58.497 56.100 0.003 0.000 0.943 50 R CB -0.642 29.632 30.300 -0.043 0.000 0.846 50 R HN 0.393 nan 8.270 nan 0.000 0.431 51 T N 0.788 115.362 114.554 0.034 0.000 2.684 51 T HA -0.160 4.190 4.350 0.000 0.000 0.267 51 T C 0.790 175.523 174.700 0.054 0.000 1.036 51 T CA 1.254 63.366 62.100 0.019 0.000 1.148 51 T CB -0.372 68.505 68.868 0.015 0.000 0.863 51 T HN 0.174 nan 8.240 nan 0.000 0.436 55 R N 0.557 120.878 120.500 -0.299 0.000 2.062 55 R HA -0.095 4.245 4.340 0.000 0.000 0.231 55 R C 1.150 177.062 176.300 -0.646 0.000 1.136 55 R CA 1.956 57.724 56.100 -0.553 0.000 0.948 55 R CB -0.019 29.796 30.300 -0.808 0.000 0.845 55 R HN 0.234 nan 8.270 nan 0.000 0.430 56 W N -1.149 119.974 121.300 -0.296 0.000 2.737 56 W HA 0.079 4.739 4.660 0.000 0.000 0.262 56 W C 2.032 178.454 176.519 -0.162 0.000 1.282 56 W CA -0.421 56.771 57.345 -0.255 0.000 1.386 56 W CB 0.108 29.346 29.460 -0.370 0.000 1.099 56 W HN 0.149 nan 8.180 nan 0.000 0.621 57 C N -0.307 119.008 119.300 0.026 0.000 2.533 57 C HA 0.444 4.904 4.460 0.000 0.000 0.272 57 C C 1.893 176.864 174.990 -0.031 0.000 1.371 57 C CA 0.567 59.585 59.018 0.000 0.000 1.758 57 C CB -1.263 26.467 27.740 -0.015 0.000 1.972 57 C HN 0.407 nan 8.230 nan 0.000 0.522 58 A N -0.028 122.747 122.820 -0.075 0.000 2.822 58 A HA -0.189 4.131 4.320 0.000 0.000 0.287 58 A C -0.010 177.536 177.584 -0.063 0.000 1.479 58 A CA 0.966 52.950 52.037 -0.088 0.000 0.779 58 A CB -2.056 16.902 19.000 -0.070 0.000 1.022 58 A HN 0.637 nan 8.150 nan 0.000 0.532 59 L N -2.076 119.111 121.223 -0.060 0.000 2.409 59 L HA 0.609 4.949 4.340 0.000 0.000 0.255 59 L C -2.612 174.228 176.870 -0.051 0.000 1.027 59 L CA -2.644 52.168 54.840 -0.046 0.000 0.834 59 L CB 2.184 44.223 42.059 -0.033 0.000 1.426 59 L HN -0.019 nan 8.230 nan 0.000 0.411 60 P HA 0.197 nan 4.420 nan 0.000 0.276 60 P C -1.182 176.089 177.300 -0.049 0.000 1.230 60 P CA -0.213 62.859 63.100 -0.047 0.000 0.776 60 P CB 0.977 32.653 31.700 -0.040 0.000 0.888 61 V N 4.242 124.123 119.914 -0.056 0.000 2.407 61 V HA 0.300 4.420 4.120 0.000 0.000 0.291 61 V C -0.284 175.762 176.094 -0.081 0.000 1.018 61 V CA -0.468 61.794 62.300 -0.062 0.000 0.842 61 V CB 1.608 33.399 31.823 -0.054 0.000 0.996 61 V HN 0.463 nan 8.190 nan 0.000 0.426 62 D N 3.235 123.580 120.400 -0.092 0.000 2.198 62 D HA 0.632 5.272 4.640 0.000 0.000 0.247 62 D C -0.613 175.586 176.300 -0.168 0.000 1.010 62 D CA -0.255 53.675 54.000 -0.116 0.000 0.880 62 D CB 2.748 43.490 40.800 -0.096 0.000 1.209 62 D HN 0.250 nan 8.370 nan 0.000 0.451 63 V N 1.099 120.871 119.914 -0.236 0.000 2.495 63 V HA 0.615 4.735 4.120 0.000 0.000 0.298 63 V C 0.159 176.010 176.094 -0.404 0.000 1.031 63 V CA -0.549 61.512 62.300 -0.398 0.000 0.871 63 V CB 1.415 32.886 31.823 -0.585 0.000 0.988 63 V HN 0.969 nan 8.190 nan 0.000 0.432 64 C N 2.471 121.552 119.300 -0.366 0.000 3.292 64 C HA 0.600 5.060 4.460 0.000 0.000 0.338 64 C C -1.235 173.651 174.990 -0.174 0.000 1.323 64 C CA -1.212 57.673 59.018 -0.222 0.000 1.232 64 C CB 1.101 28.773 27.740 -0.113 0.000 1.517 64 C HN 0.822 nan 8.230 nan 0.000 0.470 65 W N 1.609 122.859 121.300 -0.084 0.000 2.170 65 W HA 0.312 4.972 4.660 0.000 0.000 0.336 65 W C -1.643 174.575 176.519 -0.502 0.000 1.283 65 W CA -1.414 55.704 57.345 -0.379 0.000 1.224 65 W CB -0.002 28.941 29.460 -0.861 0.000 1.132 65 W HN 0.608 nan 8.180 nan 0.000 0.571 66 P HA -0.217 nan 4.420 nan 0.000 0.216 66 P C 0.568 177.854 177.300 -0.024 0.000 1.150 66 P CA 1.439 64.521 63.100 -0.030 0.000 0.843 66 P CB -0.162 31.587 31.700 0.081 0.000 0.787 70 D N -1.919 118.520 120.400 0.065 0.000 2.398 70 D HA 0.075 4.715 4.640 0.000 0.000 0.247 70 D C 0.744 177.078 176.300 0.055 0.000 1.227 70 D CA -0.289 53.754 54.000 0.071 0.000 0.980 70 D CB 1.088 41.936 40.800 0.079 0.000 1.106 70 D HN 0.043 nan 8.370 nan 0.000 0.493 71 D N -0.243 120.191 120.400 0.055 0.000 2.116 71 D HA -0.177 4.463 4.640 0.000 0.000 0.193 71 D C 1.665 177.997 176.300 0.055 0.000 0.998 71 D CA 1.295 55.327 54.000 0.054 0.000 0.836 71 D CB -0.012 40.817 40.800 0.048 0.000 0.951 71 D HN 0.584 nan 8.370 nan 0.000 0.449 72 E N -0.043 120.186 120.200 0.049 0.000 2.110 72 E HA -0.117 4.233 4.350 0.000 0.000 0.193 72 E C 2.078 178.706 176.600 0.047 0.000 0.988 72 E CA 1.073 57.501 56.400 0.045 0.000 0.804 72 E CB -0.049 29.675 29.700 0.040 0.000 0.745 72 E HN 0.226 nan 8.360 nan 0.000 0.458 73 T N 1.641 116.220 114.554 0.043 0.000 2.746 73 T HA -0.126 4.224 4.350 0.000 0.000 0.267 73 T C 1.979 176.697 174.700 0.029 0.000 1.039 73 T CA 0.878 62.996 62.100 0.031 0.000 1.142 73 T CB -0.159 68.721 68.868 0.021 0.000 0.866 73 T HN 0.086 nan 8.240 nan 0.000 0.444 74 L N 0.556 121.802 121.223 0.039 0.000 2.156 74 L HA 0.023 4.363 4.340 0.000 0.000 0.208 74 L C 2.963 179.964 176.870 0.218 0.000 1.095 74 L CA 0.850 55.738 54.840 0.080 0.000 0.770 74 L CB -0.595 41.514 42.059 0.083 0.000 0.914 74 L HN 0.227 nan 8.230 nan 0.000 0.439 75 A N 0.516 123.411 122.820 0.126 0.000 1.873 75 A HA -0.173 4.147 4.320 0.000 0.000 0.215 75 A C 2.371 180.009 177.584 0.090 0.000 1.186 75 A CA 1.376 53.473 52.037 0.100 0.000 0.616 75 A CB -0.391 18.646 19.000 0.062 0.000 0.823 75 A HN 0.330 nan 8.150 nan 0.000 0.442 76 R N -0.112 120.432 120.500 0.073 0.000 2.189 76 R HA 0.054 4.394 4.340 0.000 0.000 0.218 76 R C 1.001 177.342 176.300 0.068 0.000 1.074 76 R CA 0.612 56.746 56.100 0.057 0.000 0.991 76 R CB -0.263 30.061 30.300 0.041 0.000 0.883 76 R HN 0.412 nan 8.270 nan 0.000 0.457 77 S N 0.522 116.281 115.700 0.098 0.000 2.564 77 S HA 0.264 4.734 4.470 0.000 0.000 0.278 77 S C 0.501 175.205 174.600 0.173 0.000 1.333 77 S CA -0.644 57.620 58.200 0.108 0.000 1.048 77 S CB 0.989 64.222 63.200 0.055 0.000 0.900 77 S HN 0.325 nan 8.310 nan 0.000 0.505 78 G N 2.931 111.800 108.800 0.115 0.000 2.594 78 G HA2 0.192 4.152 3.960 0.000 0.000 0.243 78 G HA3 0.192 4.152 3.960 0.000 0.000 0.243 78 G C -0.285 174.722 174.900 0.178 0.000 1.229 78 G CA -0.578 44.581 45.100 0.098 0.000 0.843 78 G HN 0.909 nan 8.290 nan 0.000 0.578 79 K N -0.077 120.382 120.400 0.099 0.000 2.550 79 K HA 0.335 4.655 4.320 0.000 0.000 0.280 79 K C 0.207 176.938 176.600 0.218 0.000 0.987 79 K CA 0.560 56.915 56.287 0.114 0.000 1.048 79 K CB 0.095 32.601 32.500 0.009 0.000 0.879 79 K HN 0.628 nan 8.250 nan 0.000 0.491 80 A N 3.802 126.863 122.820 0.402 0.000 2.566 80 A HA 0.506 4.826 4.320 0.000 0.000 0.292 80 A C -1.793 175.875 177.584 0.139 0.000 1.112 80 A CA -0.882 51.264 52.037 0.183 0.000 0.707 80 A CB 1.311 20.335 19.000 0.039 0.000 1.302 80 A HN 0.617 nan 8.150 nan 0.000 0.409 81 L N 1.914 123.173 121.223 0.059 0.000 2.264 81 L HA 0.572 4.912 4.340 0.000 0.000 0.287 81 L C -0.913 175.966 176.870 0.016 0.000 1.039 81 L CA -0.169 54.700 54.840 0.049 0.000 0.829 81 L CB 0.833 42.903 42.059 0.017 0.000 1.211 81 L HN 0.357 nan 8.230 nan 0.000 0.427 82 V N 6.380 126.306 119.914 0.021 0.000 2.389 82 V HA 0.271 4.392 4.120 0.000 0.000 0.264 82 V C 0.088 176.185 176.094 0.005 0.000 1.049 82 V CA -0.506 61.785 62.300 -0.015 0.000 0.932 82 V CB 1.153 32.957 31.823 -0.031 0.000 1.011 82 V HN 0.489 nan 8.190 nan 0.000 0.475 83 V N 4.632 124.539 119.914 -0.012 0.000 2.364 83 V HA 0.519 4.639 4.120 0.000 0.000 0.272 83 V C 0.943 177.032 176.094 -0.009 0.000 1.036 83 V CA -0.334 61.965 62.300 -0.002 0.000 0.880 83 V CB 1.460 33.276 31.823 -0.012 0.000 0.991 83 V HN 0.909 nan 8.190 nan 0.000 0.460 84 G N 5.987 114.792 108.800 0.008 0.000 2.356 84 G HA2 0.595 4.555 3.960 0.000 0.000 0.300 84 G HA3 0.595 4.555 3.960 0.000 0.000 0.300 84 G C -0.428 174.479 174.900 0.012 0.000 1.107 84 G CA -0.357 44.749 45.100 0.011 0.000 0.960 84 G HN 0.650 nan 8.290 nan 0.000 0.418 85 I N 1.700 122.272 120.570 0.005 0.000 2.359 85 I HA 0.493 4.663 4.170 0.000 0.000 0.294 85 I C 0.274 176.405 176.117 0.024 0.000 0.987 85 I CA -0.398 60.907 61.300 0.008 0.000 1.225 85 I CB 1.925 39.919 38.000 -0.010 0.000 1.366 85 I HN 0.429 nan 8.210 nan 0.000 0.466 86 S N 3.534 119.252 115.700 0.029 0.000 2.541 86 S HA 0.277 4.747 4.470 0.000 0.000 0.271 86 S C 0.174 174.796 174.600 0.037 0.000 1.133 86 S CA -0.589 57.634 58.200 0.038 0.000 0.876 86 S CB 1.938 65.162 63.200 0.039 0.000 1.105 86 S HN 0.574 nan 8.310 nan 0.000 0.470 87 Q N 1.712 121.538 119.800 0.043 0.000 2.389 87 Q HA 0.197 4.537 4.340 0.000 0.000 0.204 87 Q C 1.089 177.109 176.000 0.033 0.000 0.944 87 Q CA 0.926 56.754 55.803 0.042 0.000 0.908 87 Q CB 0.052 28.821 28.738 0.052 0.000 1.002 87 Q HN 0.753 nan 8.270 nan 0.000 0.493 88 G N -1.024 107.795 108.800 0.032 0.000 3.175 88 G HA2 0.394 4.354 3.960 0.000 0.000 0.153 88 G HA3 0.394 4.354 3.960 0.000 0.000 0.153 88 G C 0.705 175.620 174.900 0.025 0.000 1.216 88 G CA 0.062 45.178 45.100 0.027 0.000 0.943 88 G HN 0.177 nan 8.290 nan 0.000 0.611 89 G N -1.383 107.431 108.800 0.024 0.000 2.623 89 G HA2 0.466 4.426 3.960 0.000 0.000 0.214 89 G HA3 0.466 4.426 3.960 0.000 0.000 0.214 89 G C 0.833 175.749 174.900 0.027 0.000 1.138 89 G CA 1.048 46.162 45.100 0.023 0.000 0.794 89 G HN 1.967 nan 8.290 nan 0.000 0.535 90 G N -0.642 108.177 108.800 0.032 0.000 2.841 90 G HA2 0.360 4.320 3.960 0.000 0.000 0.684 90 G HA3 0.360 4.320 3.960 0.000 0.000 0.684 90 G C -0.132 174.792 174.900 0.040 0.000 1.273 90 G CA -0.082 45.040 45.100 0.037 0.000 0.811 90 G HN 1.125 nan 8.290 nan 0.000 0.631 91 S N 0.953 116.683 115.700 0.050 0.000 2.681 91 S HA 0.645 5.115 4.470 0.000 0.000 0.270 91 S C 1.710 176.342 174.600 0.053 0.000 1.209 91 S CA -0.326 57.906 58.200 0.054 0.000 0.988 91 S CB 1.335 64.577 63.200 0.070 0.000 1.006 91 S HN 0.960 nan 8.310 nan 0.000 0.558 92 L N 0.845 122.098 121.223 0.051 0.000 2.291 92 L HA -0.049 4.291 4.340 0.000 0.000 0.214 92 L C 2.704 179.612 176.870 0.064 0.000 1.120 92 L CA 0.753 55.622 54.840 0.048 0.000 0.799 92 L CB -0.743 41.340 42.059 0.039 0.000 0.925 92 L HN 0.733 nan 8.230 nan 0.000 0.446 93 S N -0.615 115.137 115.700 0.086 0.000 2.355 93 S HA -0.158 4.312 4.470 0.000 0.000 0.222 93 S C 2.023 176.685 174.600 0.103 0.000 1.031 93 S CA 1.837 60.110 58.200 0.121 0.000 0.993 93 S CB -0.246 63.067 63.200 0.189 0.000 0.859 93 S HN 0.416 nan 8.310 nan 0.000 0.453 94 T N 2.773 117.381 114.554 0.090 0.000 2.746 94 T HA -0.059 4.291 4.350 0.000 0.000 0.267 94 T C 1.788 176.520 174.700 0.054 0.000 1.039 94 T CA 1.156 63.297 62.100 0.068 0.000 1.142 94 T CB -0.460 68.444 68.868 0.060 0.000 0.866 94 T HN 0.164 nan 8.240 nan 0.000 0.444 95 L N 1.362 122.616 121.223 0.051 0.000 2.046 95 L HA 0.088 4.428 4.340 0.000 0.000 0.208 95 L C 2.594 179.490 176.870 0.043 0.000 1.077 95 L CA 1.891 56.756 54.840 0.042 0.000 0.747 95 L CB -1.045 41.036 42.059 0.037 0.000 0.896 95 L HN 0.220 nan 8.230 nan 0.000 0.432 96 A N -0.086 122.764 122.820 0.050 0.000 1.898 96 A HA 0.154 4.474 4.320 0.000 0.000 0.216 96 A C 1.696 179.311 177.584 0.053 0.000 1.181 96 A CA 1.009 53.076 52.037 0.051 0.000 0.620 96 A CB -1.262 17.773 19.000 0.058 0.000 0.819 96 A HN 0.562 nan 8.150 nan 0.000 0.442 100 R N 1.343 121.874 120.500 0.051 0.000 2.081 100 R HA 0.016 4.356 4.340 0.000 0.000 0.235 100 R C 2.297 178.647 176.300 0.084 0.000 1.131 100 R CA 1.486 57.621 56.100 0.060 0.000 0.960 100 R CB -0.190 30.143 30.300 0.056 0.000 0.856 100 R HN 0.114 nan 8.270 nan 0.000 0.436 101 A N 0.974 123.845 122.820 0.084 0.000 1.933 101 A HA -0.160 4.160 4.320 0.000 0.000 0.218 101 A C 2.127 179.818 177.584 0.178 0.000 1.175 101 A CA 1.154 53.276 52.037 0.141 0.000 0.628 101 A CB -0.368 18.665 19.000 0.056 0.000 0.814 101 A HN 0.191 nan 8.150 nan 0.000 0.444 102 R N -0.515 120.047 120.500 0.103 0.000 2.093 102 R HA -0.081 4.259 4.340 0.000 0.000 0.224 102 R C 1.666 177.999 176.300 0.055 0.000 1.101 102 R CA 1.182 57.328 56.100 0.077 0.000 0.979 102 R CB -0.185 30.144 30.300 0.049 0.000 0.877 102 R HN 0.508 nan 8.270 nan 0.000 0.441 103 N N 0.113 118.845 118.700 0.054 0.000 2.120 103 N HA -0.129 4.611 4.740 0.000 0.000 0.188 103 N C 1.703 177.232 175.510 0.031 0.000 1.024 103 N CA 1.212 54.285 53.050 0.037 0.000 0.852 103 N CB -0.189 38.321 38.487 0.038 0.000 1.003 103 N HN 0.048 nan 8.380 nan 0.000 0.424 104 V N -0.565 119.381 119.914 0.054 0.000 2.809 104 V HA 0.059 4.179 4.120 0.000 0.000 0.256 104 V C 1.686 177.744 176.094 -0.060 0.000 1.080 104 V CA 1.499 63.815 62.300 0.027 0.000 1.102 104 V CB -0.469 31.415 31.823 0.102 0.000 0.705 104 V HN 0.541 nan 8.190 nan 0.000 0.475 105 G N -2.008 106.760 108.800 -0.053 0.000 2.227 105 G HA2 -0.134 3.826 3.960 0.000 0.000 0.168 105 G HA3 -0.134 3.826 3.960 0.000 0.000 0.168 105 G C 0.087 174.907 174.900 -0.132 0.000 1.006 105 G CA -0.273 44.763 45.100 -0.107 0.000 0.684 105 G HN 0.508 nan 8.290 nan 0.000 0.489 106 H N -0.152 118.934 119.070 0.026 0.000 2.671 106 H HA 0.479 5.035 4.556 0.000 0.000 0.372 106 H C 0.105 175.459 175.328 0.043 0.000 1.227 106 H CA 0.250 56.316 56.048 0.031 0.000 1.426 106 H CB 1.029 30.806 29.762 0.025 0.000 1.480 106 H HN 0.083 nan 8.280 nan 0.000 0.611 107 I N 1.149 121.833 120.570 0.190 0.000 2.385 107 I HA 0.074 4.244 4.170 0.000 0.000 0.294 107 I C 0.860 177.070 176.117 0.155 0.000 0.988 107 I CA -0.169 61.231 61.300 0.167 0.000 1.265 107 I CB 1.396 39.509 38.000 0.188 0.000 1.388 107 I HN 0.586 nan 8.210 nan 0.000 0.480 108 T N 2.650 117.292 114.554 0.147 0.000 2.932 108 T HA 0.987 5.337 4.350 0.000 0.000 0.289 108 T C -0.582 174.210 174.700 0.153 0.000 1.039 108 T CA -0.762 61.407 62.100 0.115 0.000 1.024 108 T CB 1.993 70.905 68.868 0.073 0.000 1.090 108 T HN 0.795 nan 8.240 nan 0.000 0.496 109 A N 1.172 124.059 122.820 0.112 0.000 2.594 109 A HA 0.925 5.245 4.320 0.000 0.000 0.291 109 A C -0.132 177.493 177.584 0.068 0.000 1.105 109 A CA -0.620 51.489 52.037 0.120 0.000 0.694 109 A CB 1.423 20.494 19.000 0.117 0.000 1.291 109 A HN 1.630 nan 8.150 nan 0.000 0.410 113 G N -0.903 107.910 108.800 0.022 0.000 3.042 113 G HA2 0.493 4.453 3.960 0.000 0.000 0.212 113 G HA3 0.493 4.453 3.960 0.000 0.000 0.212 113 G C 0.488 175.396 174.900 0.014 0.000 1.166 113 G CA 1.140 46.251 45.100 0.019 0.000 0.767 113 G HN 2.026 nan 8.290 nan 0.000 0.546 114 V N -4.004 115.919 119.914 0.015 0.000 3.130 114 V HA 0.942 5.062 4.120 0.000 0.000 0.310 114 V C -0.952 175.150 176.094 0.013 0.000 1.158 114 V CA -1.193 61.114 62.300 0.012 0.000 1.029 114 V CB 1.723 33.552 31.823 0.011 0.000 1.057 114 V HN 0.511 nan 8.190 nan 0.000 0.436 115 A N 2.423 125.250 122.820 0.011 0.000 2.402 115 A HA 0.917 5.237 4.320 0.000 0.000 0.291 115 A C -2.220 175.371 177.584 0.010 0.000 1.051 115 A CA -1.054 50.991 52.037 0.012 0.000 0.716 115 A CB 0.736 19.744 19.000 0.013 0.000 1.223 115 A HN 1.006 nan 8.150 nan 0.000 0.425 116 P HA 0.713 nan 4.420 nan 0.000 0.276 116 P C -0.362 176.946 177.300 0.013 0.000 1.244 116 P CA -0.208 62.899 63.100 0.012 0.000 0.801 116 P CB 1.565 33.272 31.700 0.011 0.000 1.006 117 A N 0.524 123.353 122.820 0.015 0.000 2.356 117 A HA 0.507 4.828 4.320 0.000 0.000 0.323 117 A C 1.276 178.871 177.584 0.017 0.000 1.119 117 A CA -0.419 51.628 52.037 0.017 0.000 0.790 117 A CB 0.744 19.756 19.000 0.020 0.000 1.273 117 A HN 0.542 nan 8.150 nan 0.000 0.452 118 T N 1.457 116.022 114.554 0.018 0.000 2.720 118 T HA -0.176 4.174 4.350 0.000 0.000 0.268 118 T C 1.630 176.342 174.700 0.020 0.000 1.037 118 T CA 2.191 64.302 62.100 0.019 0.000 1.144 118 T CB -0.710 68.171 68.868 0.021 0.000 0.864 118 T HN 0.718 nan 8.240 nan 0.000 0.444 119 I N -0.266 120.318 120.570 0.024 0.000 3.334 119 I HA 0.014 4.184 4.170 0.000 0.000 0.282 119 I C 0.983 177.114 176.117 0.023 0.000 1.313 119 I CA 0.892 62.207 61.300 0.025 0.000 1.396 119 I CB -0.388 37.630 38.000 0.030 0.000 1.054 119 I HN -0.062 nan 8.210 nan 0.000 0.495 120 D N 1.956 122.367 120.400 0.019 0.000 2.277 120 D HA -0.042 4.598 4.640 0.000 0.000 0.208 120 D C 2.174 178.478 176.300 0.008 0.000 0.962 120 D CA 0.684 54.694 54.000 0.016 0.000 0.865 120 D CB -0.026 40.783 40.800 0.015 0.000 0.939 120 D HN 0.474 nan 8.370 nan 0.000 0.510 121 R N 0.571 121.076 120.500 0.008 0.000 2.148 121 R HA 0.062 4.402 4.340 0.000 0.000 0.227 121 R C 1.674 177.975 176.300 0.002 0.000 1.103 121 R CA 1.103 57.205 56.100 0.004 0.000 0.983 121 R CB 0.060 30.365 30.300 0.007 0.000 0.874 121 R HN 0.005 nan 8.270 nan 0.000 0.451 122 A N 0.210 123.036 122.820 0.009 0.000 2.423 122 A HA 0.461 4.781 4.320 0.000 0.000 0.246 122 A C 0.302 177.892 177.584 0.010 0.000 1.278 122 A CA -0.189 51.855 52.037 0.011 0.000 0.903 122 A CB 0.388 19.401 19.000 0.021 0.000 0.997 122 A HN 0.219 nan 8.150 nan 0.000 0.510 123 A N -0.071 122.750 122.820 0.002 0.000 2.276 123 A HA 0.529 4.849 4.320 0.000 0.000 0.316 123 A C 0.169 177.720 177.584 -0.055 0.000 1.229 123 A CA -0.450 51.589 52.037 0.004 0.000 0.851 123 A CB 0.448 19.462 19.000 0.024 0.000 1.165 123 A HN 0.192 nan 8.150 nan 0.000 0.513 124 D N 0.404 120.751 120.400 -0.088 0.000 2.234 124 D HA 0.019 4.659 4.640 0.000 0.000 0.205 124 D C -0.727 175.164 176.300 -0.681 0.000 0.962 124 D CA 1.912 55.701 54.000 -0.351 0.000 0.855 124 D CB 0.054 40.654 40.800 -0.333 0.000 0.951 124 D HN 0.617 nan 8.370 nan 0.000 0.500 125 Y N -0.278 120.035 120.300 0.021 0.000 2.332 125 Y HA 0.342 4.892 4.550 0.000 0.000 0.325 125 Y C -0.488 175.422 175.900 0.018 0.000 1.054 125 Y CA -1.026 57.087 58.100 0.021 0.000 1.119 125 Y CB 1.238 39.710 38.460 0.021 0.000 1.168 125 Y HN -0.337 nan 8.280 nan 0.000 0.439 126 I N 4.831 125.481 120.570 0.133 0.000 2.363 126 I HA 0.125 4.295 4.170 0.000 0.000 0.292 126 I C 0.226 176.396 176.117 0.088 0.000 1.075 126 I CA 0.332 61.684 61.300 0.086 0.000 1.333 126 I CB 0.312 38.344 38.000 0.053 0.000 1.415 126 I HN 0.590 nan 8.210 nan 0.000 0.502 127 L N 5.498 126.763 121.223 0.070 0.000 3.062 127 L HA 0.234 4.574 4.340 0.000 0.000 0.255 127 L C 0.494 177.384 176.870 0.033 0.000 1.274 127 L CA -0.257 54.612 54.840 0.049 0.000 1.047 127 L CB -0.512 41.568 42.059 0.035 0.000 1.402 127 L HN 0.532 nan 8.230 nan 0.000 0.550 128 T N 1.195 115.769 114.554 0.034 0.000 2.867 128 T HA -0.031 4.319 4.350 0.000 0.000 0.290 128 T C 0.598 175.309 174.700 0.018 0.000 1.025 128 T CA 0.202 62.317 62.100 0.025 0.000 1.146 128 T CB 0.839 69.722 68.868 0.024 0.000 1.024 128 T HN -0.041 nan 8.240 nan 0.000 0.519 129 V N 8.501 128.423 119.914 0.015 0.000 2.446 129 V HA 0.142 4.262 4.120 0.000 0.000 0.276 129 V C -1.094 175.003 176.094 0.005 0.000 1.030 129 V CA -1.290 61.015 62.300 0.009 0.000 1.033 129 V CB 0.043 31.873 31.823 0.011 0.000 0.993 129 V HN 0.786 nan 8.190 nan 0.000 0.477 141 K N 1.319 121.743 120.400 0.040 0.000 2.288 141 K HA 0.269 4.589 4.320 0.000 0.000 0.201 141 K C 2.167 178.867 176.600 0.167 0.000 1.048 141 K CA 1.319 57.663 56.287 0.094 0.000 0.956 141 K CB -0.684 31.814 32.500 -0.003 0.000 0.746 141 K HN 0.368 nan 8.250 nan 0.000 0.461 142 G N 1.785 110.659 108.800 0.123 0.000 2.703 142 G HA2 -0.410 3.550 3.960 0.000 0.000 0.222 142 G HA3 -0.410 3.550 3.960 0.000 0.000 0.222 142 G C 1.350 176.351 174.900 0.168 0.000 1.183 142 G CA 1.539 46.712 45.100 0.122 0.000 0.775 142 G HN 0.503 nan 8.290 nan 0.000 0.615 143 Y N 1.179 121.532 120.300 0.088 0.000 2.114 143 Y HA -0.189 4.361 4.550 0.000 0.000 0.284 143 Y C 2.958 178.899 175.900 0.068 0.000 1.143 143 Y CA 2.341 60.468 58.100 0.046 0.000 1.135 143 Y CB -0.602 37.852 38.460 -0.010 0.000 0.980 143 Y HN 0.400 nan 8.280 nan 0.000 0.499 144 H N -1.313 117.847 119.070 0.149 0.000 2.289 144 H HA -0.249 4.307 4.556 0.000 0.000 0.296 144 H C 2.457 177.843 175.328 0.096 0.000 1.091 144 H CA 2.028 58.175 56.048 0.165 0.000 1.274 144 H CB -0.861 29.023 29.762 0.203 0.000 1.364 144 H HN 0.429 nan 8.280 nan 0.000 0.490 145 C N 0.458 119.852 119.300 0.157 0.000 2.425 145 C HA -0.106 4.354 4.460 0.000 0.000 0.277 145 C C 2.983 177.992 174.990 0.032 0.000 1.280 145 C CA 1.310 60.359 59.018 0.052 0.000 1.744 145 C CB -0.940 26.812 27.740 0.021 0.000 1.989 145 C HN 0.609 nan 8.230 nan 0.000 0.491 146 T N 0.969 115.526 114.554 0.006 0.000 2.674 146 T HA -0.140 4.210 4.350 0.000 0.000 0.265 146 T C 1.884 176.553 174.700 -0.050 0.000 1.039 146 T CA 1.681 63.766 62.100 -0.026 0.000 1.150 146 T CB -0.380 68.467 68.868 -0.035 0.000 0.864 146 T HN 0.354 nan 8.240 nan 0.000 0.427 147 V N 1.593 121.427 119.914 -0.134 0.000 2.287 147 V HA -0.132 3.989 4.120 0.000 0.000 0.248 147 V C 2.426 178.573 176.094 0.088 0.000 1.053 147 V CA 1.427 63.645 62.300 -0.137 0.000 1.027 147 V CB -0.700 30.877 31.823 -0.410 0.000 0.646 147 V HN 0.311 nan 8.190 nan 0.000 0.447 148 L N 0.714 122.089 121.223 0.254 0.000 2.093 148 L HA -0.121 4.219 4.340 0.000 0.000 0.208 148 L C 2.135 179.061 176.870 0.094 0.000 1.085 148 L CA 2.034 57.020 54.840 0.244 0.000 0.755 148 L CB -1.093 41.027 42.059 0.101 0.000 0.904 148 L HN 0.358 nan 8.230 nan 0.000 0.435 149 N N -0.546 118.183 118.700 0.049 0.000 2.069 149 N HA -0.136 4.604 4.740 0.000 0.000 0.191 149 N C 0.854 176.379 175.510 0.024 0.000 1.031 149 N CA 1.098 54.160 53.050 0.021 0.000 0.852 149 N CB -0.307 38.185 38.487 0.009 0.000 1.018 149 N HN 0.324 nan 8.380 nan 0.000 0.423 153 L N 1.725 122.915 121.223 -0.054 0.000 2.046 153 L HA 0.008 4.348 4.340 0.000 0.000 0.208 153 L C 2.509 179.311 176.870 -0.114 0.000 1.077 153 L CA 2.535 57.304 54.840 -0.118 0.000 0.747 153 L CB -0.477 41.543 42.059 -0.065 0.000 0.896 153 L HN 0.260 nan 8.230 nan 0.000 0.432 154 A N -0.825 122.000 122.820 0.009 0.000 1.902 154 A HA -0.161 4.159 4.320 0.000 0.000 0.217 154 A C 2.117 179.686 177.584 -0.024 0.000 1.181 154 A CA 1.861 53.928 52.037 0.050 0.000 0.623 154 A CB -0.829 18.292 19.000 0.202 0.000 0.818 154 A HN 0.419 nan 8.150 nan 0.000 0.443 155 L N -0.433 120.750 121.223 -0.067 0.000 2.083 155 L HA -0.091 4.249 4.340 0.000 0.000 0.209 155 L C 2.936 179.616 176.870 -0.316 0.000 1.083 155 L CA 1.759 56.483 54.840 -0.193 0.000 0.752 155 L CB -1.038 40.937 42.059 -0.139 0.000 0.899 155 L HN 0.404 nan 8.230 nan 0.000 0.433 156 A N -1.128 121.376 122.820 -0.527 0.000 1.930 156 A HA -0.125 4.195 4.320 0.000 0.000 0.217 156 A C 2.377 179.566 177.584 -0.658 0.000 1.175 156 A CA 1.710 53.063 52.037 -1.140 0.000 0.627 156 A CB -0.808 17.418 19.000 -1.289 0.000 0.815 156 A HN 0.203 nan 8.150 nan 0.000 0.443 157 V N -0.087 119.628 119.914 -0.332 0.000 2.343 157 V HA -0.247 3.873 4.120 0.000 0.000 0.247 157 V C 3.052 179.108 176.094 -0.063 0.000 1.051 157 V CA 1.923 64.129 62.300 -0.157 0.000 1.036 157 V CB -1.266 30.504 31.823 -0.088 0.000 0.654 157 V HN 0.607 nan 8.190 nan 0.000 0.451 158 A N 0.564 123.367 122.820 -0.028 0.000 1.902 158 A HA -0.094 4.226 4.320 0.000 0.000 0.217 158 A C 2.423 180.050 177.584 0.072 0.000 1.181 158 A CA 1.992 54.074 52.037 0.075 0.000 0.623 158 A CB -1.239 17.850 19.000 0.149 0.000 0.818 158 A HN 0.526 nan 8.150 nan 0.000 0.443 159 G N -1.278 107.552 108.800 0.049 0.000 2.421 159 G HA2 -0.220 3.740 3.960 0.000 0.000 0.216 159 G HA3 -0.220 3.740 3.960 0.000 0.000 0.216 159 G C 1.577 176.668 174.900 0.317 0.000 1.171 159 G CA 0.926 46.179 45.100 0.256 0.000 0.775 159 G HN 0.457 nan 8.290 nan 0.000 0.543 160 Q N 0.152 120.126 119.800 0.290 0.000 2.124 160 Q HA -0.084 4.256 4.340 0.000 0.000 0.202 160 Q C 2.330 178.408 176.000 0.129 0.000 0.977 160 Q CA 1.120 57.067 55.803 0.241 0.000 0.850 160 Q CB -0.150 28.685 28.738 0.163 0.000 0.901 160 Q HN 0.627 nan 8.270 nan 0.000 0.429 161 Q N 0.228 120.083 119.800 0.092 0.000 2.280 161 Q HA 0.056 4.396 4.340 0.000 0.000 0.202 161 Q C -0.442 175.602 176.000 0.073 0.000 0.903 161 Q CA -0.199 55.644 55.803 0.067 0.000 0.948 161 Q CB 0.359 29.125 28.738 0.047 0.000 1.058 161 Q HN 0.278 nan 8.270 nan 0.000 0.493 162 Q N -0.124 119.731 119.800 0.092 0.000 2.434 162 Q HA -0.261 4.079 4.340 0.000 0.000 0.299 162 Q C 0.126 176.176 176.000 0.084 0.000 1.286 162 Q CA 0.577 56.431 55.803 0.085 0.000 0.872 162 Q CB -1.073 27.703 28.738 0.063 0.000 1.193 162 Q HN 0.413 nan 8.270 nan 0.000 0.466 163 R N -0.083 120.481 120.500 0.107 0.000 2.432 163 R HA 0.293 4.633 4.340 0.000 0.000 0.260 163 R C -0.376 176.036 176.300 0.188 0.000 0.935 163 R CA -0.113 56.068 56.100 0.135 0.000 1.080 163 R CB 0.710 31.094 30.300 0.140 0.000 1.155 163 R HN 0.072 nan 8.270 nan 0.000 0.531 164 L N 1.556 122.857 121.223 0.130 0.000 2.528 164 L HA 0.254 4.594 4.340 0.000 0.000 0.267 164 L C -1.173 175.736 176.870 0.065 0.000 0.961 164 L CA -0.718 54.169 54.840 0.078 0.000 0.866 164 L CB 1.481 43.529 42.059 -0.017 0.000 1.248 164 L HN 0.015 nan 8.230 nan 0.000 0.404 165 D N 2.550 122.981 120.400 0.052 0.000 2.564 165 D HA 0.436 5.076 4.640 0.000 0.000 0.273 165 D C 1.101 177.419 176.300 0.031 0.000 1.192 165 D CA 0.012 54.039 54.000 0.044 0.000 1.080 165 D CB 0.425 41.249 40.800 0.040 0.000 1.160 165 D HN 0.471 nan 8.370 nan 0.000 0.607 166 G N -0.464 108.350 108.800 0.023 0.000 2.514 166 G HA2 -0.311 3.649 3.960 0.000 0.000 0.217 166 G HA3 -0.311 3.649 3.960 0.000 0.000 0.217 166 G C 1.223 176.131 174.900 0.013 0.000 1.198 166 G CA 1.051 46.160 45.100 0.015 0.000 0.780 166 G HN 0.639 nan 8.290 nan 0.000 0.565 167 E N 0.199 120.409 120.200 0.016 0.000 2.012 167 E HA -0.203 4.147 4.350 0.000 0.000 0.197 167 E C 2.718 179.328 176.600 0.017 0.000 1.007 167 E CA 1.383 57.794 56.400 0.017 0.000 0.816 167 E CB -0.258 29.456 29.700 0.023 0.000 0.762 167 E HN 0.542 nan 8.360 nan 0.000 0.451 168 Q N 0.318 120.131 119.800 0.022 0.000 2.047 168 Q HA -0.305 4.035 4.340 0.000 0.000 0.211 168 Q C 2.277 178.258 176.000 -0.031 0.000 1.005 168 Q CA 2.243 58.055 55.803 0.014 0.000 0.866 168 Q CB -0.342 28.412 28.738 0.027 0.000 0.938 168 Q HN 0.061 nan 8.270 nan 0.000 0.414 169 R N 0.987 121.462 120.500 -0.043 0.000 2.115 169 R HA -0.212 4.128 4.340 0.000 0.000 0.239 169 R C 2.155 178.440 176.300 -0.025 0.000 1.133 169 R CA 2.224 58.294 56.100 -0.051 0.000 0.935 169 R CB -0.378 29.924 30.300 0.004 0.000 0.853 169 R HN 0.180 nan 8.270 nan 0.000 0.433 170 R N -0.360 120.137 120.500 -0.005 0.000 2.096 170 R HA -0.101 4.239 4.340 0.000 0.000 0.235 170 R C 2.343 178.642 176.300 -0.000 0.000 1.127 170 R CA 1.736 57.834 56.100 -0.002 0.000 0.968 170 R CB -0.446 29.856 30.300 0.003 0.000 0.861 170 R HN 0.380 nan 8.270 nan 0.000 0.440 171 S N 0.411 116.118 115.700 0.012 0.000 2.368 171 S HA -0.086 4.384 4.470 0.000 0.000 0.225 171 S C 1.963 176.593 174.600 0.049 0.000 1.030 171 S CA 1.051 59.270 58.200 0.032 0.000 0.999 171 S CB -0.129 63.100 63.200 0.048 0.000 0.844 171 S HN 0.347 nan 8.310 nan 0.000 0.459 172 L N 0.897 122.148 121.223 0.047 0.000 2.017 172 L HA -0.081 4.259 4.340 0.000 0.000 0.208 172 L C 2.439 179.300 176.870 -0.015 0.000 1.073 172 L CA 1.184 56.087 54.840 0.105 0.000 0.745 172 L CB -0.520 41.580 42.059 0.068 0.000 0.894 172 L HN 0.336 nan 8.230 nan 0.000 0.432 173 L N -0.687 120.498 121.223 -0.062 0.000 2.083 173 L HA -0.224 4.116 4.340 0.000 0.000 0.209 173 L C 2.473 179.261 176.870 -0.137 0.000 1.083 173 L CA 1.034 55.801 54.840 -0.123 0.000 0.752 173 L CB -0.425 41.597 42.059 -0.062 0.000 0.899 173 L HN 0.282 nan 8.230 nan 0.000 0.433 174 L N -0.799 120.382 121.223 -0.070 0.000 2.131 174 L HA -0.126 4.214 4.340 0.000 0.000 0.210 174 L C 1.768 178.588 176.870 -0.083 0.000 1.092 174 L CA 0.727 55.532 54.840 -0.058 0.000 0.759 174 L CB -0.369 41.680 42.059 -0.016 0.000 0.903 174 L HN 0.241 nan 8.230 nan 0.000 0.435 178 K N 0.768 121.076 120.400 -0.153 0.000 2.057 178 K HA -0.059 4.261 4.320 0.000 0.000 0.207 178 K C 1.699 178.289 176.600 -0.015 0.000 1.049 178 K CA 2.051 58.319 56.287 -0.033 0.000 0.931 178 K CB -0.061 32.401 32.500 -0.063 0.000 0.714 178 K HN 0.076 nan 8.250 nan 0.000 0.440 179 T N 0.901 115.351 114.554 -0.173 0.000 2.746 179 T HA -0.113 4.237 4.350 0.000 0.000 0.267 179 T C 1.455 176.198 174.700 0.071 0.000 1.039 179 T CA 1.404 63.460 62.100 -0.073 0.000 1.142 179 T CB -0.254 68.542 68.868 -0.119 0.000 0.866 179 T HN 0.137 nan 8.240 nan 0.000 0.444 180 F N 2.113 122.052 119.950 -0.017 0.000 2.146 180 F HA 0.028 4.555 4.527 0.000 0.000 0.298 180 F C 2.324 178.132 175.800 0.013 0.000 1.096 180 F CA 0.107 58.075 58.000 -0.053 0.000 1.275 180 F CB -1.146 37.764 39.000 -0.149 0.000 1.008 180 F HN 0.133 nan 8.300 nan 0.000 0.480 181 N N -0.609 118.220 118.700 0.215 0.000 2.364 181 N HA -0.163 4.577 4.740 0.000 0.000 0.183 181 N C 1.500 177.068 175.510 0.098 0.000 1.022 181 N CA 1.009 54.142 53.050 0.139 0.000 0.883 181 N CB -0.533 38.029 38.487 0.126 0.000 0.965 181 N HN 0.465 nan 8.380 nan 0.000 0.438 182 H N -0.227 118.891 119.070 0.080 0.000 2.539 182 H HA 0.201 4.757 4.556 0.000 0.000 0.269 182 H C 1.730 177.134 175.328 0.128 0.000 0.980 182 H CA -0.082 56.026 56.048 0.099 0.000 1.152 182 H CB 0.693 30.514 29.762 0.099 0.000 1.407 182 H HN 0.144 nan 8.280 nan 0.000 0.564 183 L N 0.677 122.021 121.223 0.201 0.000 2.109 183 L HA -0.058 4.282 4.340 0.000 0.000 0.207 183 L C -0.527 176.380 176.870 0.061 0.000 1.086 183 L CA 0.736 55.657 54.840 0.136 0.000 0.760 183 L CB -1.388 40.748 42.059 0.129 0.000 0.910 183 L HN 0.157 nan 8.230 nan 0.000 0.437 184 P HA -0.187 nan 4.420 nan 0.000 0.215 184 P C 1.507 178.816 177.300 0.016 0.000 1.153 184 P CA 1.825 64.935 63.100 0.016 0.000 0.853 184 P CB 0.023 31.724 31.700 0.001 0.000 0.788 185 A N -0.784 122.062 122.820 0.044 0.000 1.930 185 A HA -0.156 4.164 4.320 0.000 0.000 0.217 185 A C 2.092 179.717 177.584 0.067 0.000 1.175 185 A CA 1.307 53.399 52.037 0.092 0.000 0.627 185 A CB -1.594 17.492 19.000 0.143 0.000 0.815 185 A HN 0.162 nan 8.150 nan 0.000 0.443 186 L N -0.128 121.060 121.223 -0.058 0.000 2.141 186 L HA -0.054 4.286 4.340 0.000 0.000 0.209 186 L C 2.267 178.935 176.870 -0.337 0.000 1.094 186 L CA 1.645 56.132 54.840 -0.589 0.000 0.763 186 L CB -0.458 41.289 42.059 -0.519 0.000 0.908 186 L HN 0.139 nan 8.230 nan 0.000 0.437 187 V N -0.852 118.995 119.914 -0.113 0.000 2.358 187 V HA -0.243 3.878 4.120 0.000 0.000 0.246 187 V C 2.428 178.519 176.094 -0.005 0.000 1.047 187 V CA 2.093 64.383 62.300 -0.018 0.000 1.035 187 V CB -0.997 30.850 31.823 0.040 0.000 0.658 187 V HN 0.506 nan 8.190 nan 0.000 0.452 188 T N 0.548 115.090 114.554 -0.020 0.000 2.737 188 T HA -0.123 4.227 4.350 0.000 0.000 0.265 188 T C 2.088 176.792 174.700 0.007 0.000 1.038 188 T CA 1.593 63.689 62.100 -0.007 0.000 1.144 188 T CB -0.429 68.438 68.868 -0.001 0.000 0.866 188 T HN 0.549 nan 8.240 nan 0.000 0.434 189 A N 1.326 124.132 122.820 -0.025 0.000 1.933 189 A HA -0.089 4.231 4.320 0.000 0.000 0.218 189 A C 2.584 180.182 177.584 0.024 0.000 1.175 189 A CA 1.884 53.918 52.037 -0.005 0.000 0.628 189 A CB -0.766 18.199 19.000 -0.059 0.000 0.814 189 A HN 0.441 nan 8.150 nan 0.000 0.444 190 S N -0.850 114.833 115.700 -0.028 0.000 2.383 190 S HA -0.176 4.294 4.470 0.000 0.000 0.227 190 S C 2.097 176.852 174.600 0.259 0.000 1.026 190 S CA 1.290 59.572 58.200 0.137 0.000 0.981 190 S CB -0.261 62.982 63.200 0.072 0.000 0.818 190 S HN 0.745 nan 8.310 nan 0.000 0.472 191 Q N 1.163 121.055 119.800 0.155 0.000 2.050 191 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 191 Q C 2.274 178.340 176.000 0.111 0.000 0.980 191 Q CA 1.460 57.344 55.803 0.136 0.000 0.840 191 Q CB -0.381 28.392 28.738 0.059 0.000 0.898 191 Q HN 0.535 nan 8.270 nan 0.000 0.424 192 A N 0.264 123.149 122.820 0.107 0.000 1.883 192 A HA -0.229 4.091 4.320 0.000 0.000 0.217 192 A C 1.728 179.401 177.584 0.149 0.000 1.186 192 A CA 1.545 53.644 52.037 0.102 0.000 0.624 192 A CB -1.372 17.689 19.000 0.102 0.000 0.822 192 A HN 0.802 nan 8.150 nan 0.000 0.444 193 W N 0.633 121.948 121.300 0.025 0.000 2.355 193 W HA -0.076 4.584 4.660 0.000 0.000 0.309 193 W C 2.382 178.920 176.519 0.032 0.000 1.206 193 W CA 2.101 59.472 57.345 0.042 0.000 1.284 193 W CB -0.340 29.149 29.460 0.047 0.000 1.145 193 W HN 0.340 nan 8.180 nan 0.000 0.502 194 A N 0.255 123.005 122.820 -0.117 0.000 1.933 194 A HA -0.253 4.067 4.320 0.000 0.000 0.218 194 A C 1.915 179.321 177.584 -0.296 0.000 1.175 194 A CA 1.996 53.790 52.037 -0.405 0.000 0.628 194 A CB -0.837 18.099 19.000 -0.107 0.000 0.814 194 A HN 0.573 nan 8.150 nan 0.000 0.444 195 Q N -1.102 118.621 119.800 -0.128 0.000 2.046 195 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 195 Q C 2.175 178.115 176.000 -0.100 0.000 0.975 195 Q CA 1.784 57.535 55.803 -0.087 0.000 0.836 195 Q CB -0.412 28.311 28.738 -0.027 0.000 0.896 195 Q HN 0.633 nan 8.270 nan 0.000 0.428 196 T N 1.537 116.039 114.554 -0.086 0.000 2.759 196 T HA -0.097 4.253 4.350 0.000 0.000 0.269 196 T C 1.218 175.866 174.700 -0.088 0.000 1.042 196 T CA 1.240 63.309 62.100 -0.053 0.000 1.140 196 T CB -0.107 68.766 68.868 0.007 0.000 0.864 196 T HN 0.247 nan 8.240 nan 0.000 0.455 197 N N 0.230 118.801 118.700 -0.214 0.000 2.214 197 N HA 0.358 5.098 4.740 0.000 0.000 0.214 197 N C 1.625 176.982 175.510 -0.254 0.000 1.132 197 N CA 0.331 53.258 53.050 -0.205 0.000 0.856 197 N CB 0.291 38.589 38.487 -0.316 0.000 1.020 197 N HN 0.321 nan 8.380 nan 0.000 0.509 198 A N 1.573 124.260 122.820 -0.221 0.000 1.851 198 A HA -0.118 4.202 4.320 0.000 0.000 0.216 198 A C 2.222 179.730 177.584 -0.127 0.000 1.195 198 A CA 1.055 52.979 52.037 -0.187 0.000 0.622 198 A CB -0.756 18.165 19.000 -0.132 0.000 0.831 198 A HN 0.210 nan 8.150 nan 0.000 0.444 199 L N -0.791 120.385 121.223 -0.079 0.000 2.013 199 L HA -0.281 4.059 4.340 0.000 0.000 0.212 199 L C 3.148 180.000 176.870 -0.030 0.000 1.073 199 L CA 1.386 56.200 54.840 -0.044 0.000 0.753 199 L CB -0.719 41.326 42.059 -0.023 0.000 0.890 199 L HN 0.478 nan 8.230 nan 0.000 0.432 200 A N 0.087 122.901 122.820 -0.010 0.000 1.883 200 A HA -0.203 4.117 4.320 0.000 0.000 0.217 200 A C 2.258 179.853 177.584 0.019 0.000 1.186 200 A CA 1.725 53.792 52.037 0.050 0.000 0.624 200 A CB -0.838 18.259 19.000 0.162 0.000 0.822 200 A HN 0.372 nan 8.150 nan 0.000 0.444 201 L N -1.192 119.973 121.223 -0.095 0.000 2.083 201 L HA -0.194 4.146 4.340 0.000 0.000 0.209 201 L C 2.849 179.664 176.870 -0.091 0.000 1.083 201 L CA 1.480 56.225 54.840 -0.157 0.000 0.752 201 L CB -0.429 41.434 42.059 -0.327 0.000 0.899 201 L HN 0.360 nan 8.230 nan 0.000 0.433 202 R N -0.222 120.228 120.500 -0.083 0.000 2.120 202 R HA -0.149 4.191 4.340 0.000 0.000 0.234 202 R C 1.583 177.864 176.300 -0.032 0.000 1.123 202 R CA 1.254 57.318 56.100 -0.059 0.000 0.975 202 R CB -0.321 29.945 30.300 -0.056 0.000 0.866 202 R HN 0.314 nan 8.270 nan 0.000 0.446 203 D N 0.328 120.718 120.400 -0.017 0.000 2.348 203 D HA 0.003 4.643 4.640 0.000 0.000 0.216 203 D C 0.070 176.374 176.300 0.007 0.000 0.970 203 D CA 0.712 54.712 54.000 0.001 0.000 0.889 203 D CB 0.105 40.914 40.800 0.016 0.000 0.912 203 D HN -0.012 nan 8.370 nan 0.000 0.524 204 S N -0.117 115.586 115.700 0.005 0.000 2.565 204 S HA 0.372 4.842 4.470 0.000 0.000 0.276 204 S C 1.294 175.886 174.600 -0.014 0.000 1.326 204 S CA -0.276 57.927 58.200 0.005 0.000 1.045 204 S CB 1.878 65.089 63.200 0.019 0.000 0.918 204 S HN 0.186 nan 8.310 nan 0.000 0.505 205 A N 2.372 125.179 122.820 -0.022 0.000 1.930 205 A HA 0.040 4.360 4.320 0.000 0.000 0.217 205 A C 0.596 178.161 177.584 -0.031 0.000 1.175 205 A CA 1.489 53.510 52.037 -0.026 0.000 0.627 205 A CB -0.443 18.540 19.000 -0.029 0.000 0.815 205 A HN 0.904 nan 8.150 nan 0.000 0.443 206 D N -3.196 117.178 120.400 -0.044 0.000 2.583 206 D HA 0.587 5.227 4.640 0.000 0.000 0.248 206 D C -0.896 175.388 176.300 -0.027 0.000 1.209 206 D CA -0.567 53.414 54.000 -0.033 0.000 0.848 206 D CB 0.838 41.621 40.800 -0.028 0.000 1.431 206 D HN 0.081 nan 8.370 nan 0.000 0.436 207 I N -0.094 120.479 120.570 0.006 0.000 2.569 207 I HA 0.512 4.682 4.170 0.000 0.000 0.296 207 I C -0.457 175.717 176.117 0.095 0.000 1.028 207 I CA -1.120 60.204 61.300 0.040 0.000 1.082 207 I CB 1.735 39.744 38.000 0.015 0.000 1.264 207 I HN 0.130 nan 8.210 nan 0.000 0.429 208 R N 6.649 127.244 120.500 0.158 0.000 2.451 208 R HA 0.586 4.926 4.340 0.000 0.000 0.307 208 R C -1.208 175.169 176.300 0.129 0.000 0.965 208 R CA -0.723 55.518 56.100 0.236 0.000 0.865 208 R CB 1.713 32.239 30.300 0.376 0.000 1.174 208 R HN 0.560 nan 8.270 nan 0.000 0.455 209 L N 1.211 122.491 121.223 0.095 0.000 2.325 209 L HA 0.612 4.952 4.340 0.000 0.000 0.279 209 L C 0.627 177.508 176.870 0.018 0.000 1.054 209 L CA -0.449 54.407 54.840 0.028 0.000 0.804 209 L CB 1.806 43.854 42.059 -0.018 0.000 1.200 209 L HN 0.480 nan 8.230 nan 0.000 0.436 210 T N 0.928 115.464 114.554 -0.029 0.000 2.853 210 T HA 0.803 5.153 4.350 0.000 0.000 0.311 210 T C -0.710 174.005 174.700 0.025 0.000 1.307 210 T CA -0.141 61.960 62.100 0.002 0.000 1.019 210 T CB 2.018 70.792 68.868 -0.157 0.000 1.264 210 T HN 0.909 nan 8.240 nan 0.000 0.497 211 G N 2.310 111.160 108.800 0.083 0.000 2.495 211 G HA2 0.670 4.630 3.960 0.000 0.000 0.294 211 G HA3 0.670 4.630 3.960 0.000 0.000 0.294 211 G C -3.332 171.608 174.900 0.067 0.000 1.397 211 G CA -0.874 44.232 45.100 0.009 0.000 0.790 211 G HN 0.613 nan 8.290 nan 0.000 0.486 212 P HA 0.319 nan 4.420 nan 0.000 0.272 212 P C 1.051 178.385 177.300 0.057 0.000 1.230 212 P CA 0.592 63.693 63.100 0.001 0.000 0.788 212 P CB 1.387 33.031 31.700 -0.094 0.000 0.949 213 A N 2.630 125.494 122.820 0.072 0.000 1.927 213 A HA -0.239 4.081 4.320 0.000 0.000 0.220 213 A C 2.081 179.706 177.584 0.069 0.000 1.185 213 A CA 3.000 55.083 52.037 0.075 0.000 0.639 213 A CB -2.292 16.714 19.000 0.010 0.000 0.820 213 A HN 0.693 nan 8.150 nan 0.000 0.451 214 T N -1.851 112.710 114.554 0.011 0.000 2.822 214 T HA -0.103 4.247 4.350 0.000 0.000 0.270 214 T C 1.156 175.856 174.700 -0.000 0.000 1.064 214 T CA 1.618 63.712 62.100 -0.010 0.000 1.131 214 T CB -0.429 68.407 68.868 -0.052 0.000 0.858 214 T HN 0.332 nan 8.240 nan 0.000 0.483 215 L N -0.337 120.885 121.223 -0.001 0.000 3.017 215 L HA 0.432 4.772 4.340 0.000 0.000 0.255 215 L C 1.397 178.295 176.870 0.046 0.000 1.247 215 L CA -0.451 54.380 54.840 -0.016 0.000 1.038 215 L CB -0.229 41.755 42.059 -0.124 0.000 1.380 215 L HN 0.084 nan 8.230 nan 0.000 0.548 216 F N 1.594 121.526 119.950 -0.030 0.000 2.126 216 F HA -0.135 4.392 4.527 0.000 0.000 0.299 216 F C 2.135 177.920 175.800 -0.025 0.000 1.096 216 F CA 1.888 59.880 58.000 -0.013 0.000 1.255 216 F CB -0.105 38.901 39.000 0.011 0.000 0.997 216 F HN 0.144 nan 8.300 nan 0.000 0.479 217 G N -1.193 107.628 108.800 0.035 0.000 2.432 217 G HA2 -0.217 3.744 3.960 0.000 0.000 0.219 217 G HA3 -0.217 3.744 3.960 0.000 0.000 0.219 217 G C 1.594 176.400 174.900 -0.157 0.000 1.135 217 G CA 1.312 46.392 45.100 -0.034 0.000 0.767 217 G HN 0.408 nan 8.290 nan 0.000 0.550 218 T N 0.888 115.379 114.554 -0.104 0.000 2.777 218 T HA -0.121 4.229 4.350 0.000 0.000 0.266 218 T C 2.664 177.215 174.700 -0.249 0.000 1.040 218 T CA 1.600 63.612 62.100 -0.147 0.000 1.141 218 T CB -0.413 68.431 68.868 -0.039 0.000 0.868 218 T HN 0.333 nan 8.240 nan 0.000 0.444 219 V N 0.406 120.164 119.914 -0.260 0.000 2.548 219 V HA -0.104 4.016 4.120 0.000 0.000 0.249 219 V C 2.265 178.117 176.094 -0.404 0.000 1.055 219 V CA 1.183 63.323 62.300 -0.266 0.000 1.065 219 V CB -0.689 31.015 31.823 -0.198 0.000 0.681 219 V HN 0.225 nan 8.190 nan 0.000 0.462 220 Q N 0.615 120.043 119.800 -0.619 0.000 2.046 220 Q HA -0.186 4.154 4.340 0.000 0.000 0.200 220 Q C 2.284 177.779 176.000 -0.842 0.000 0.975 220 Q CA 2.250 57.583 55.803 -0.783 0.000 0.836 220 Q CB -0.366 27.774 28.738 -0.998 0.000 0.896 220 Q HN 0.825 nan 8.270 nan 0.000 0.428 221 E N 0.331 120.046 120.200 -0.808 0.000 2.077 221 E HA -0.117 4.233 4.350 0.000 0.000 0.193 221 E C 1.958 178.357 176.600 -0.334 0.000 0.989 221 E CA 1.577 57.652 56.400 -0.540 0.000 0.800 221 E CB -0.714 28.554 29.700 -0.721 0.000 0.746 221 E HN 0.362 nan 8.360 nan 0.000 0.452 222 G N 0.357 108.972 108.800 -0.309 0.000 2.446 222 G HA2 -0.262 3.698 3.960 0.000 0.000 0.217 222 G HA3 -0.262 3.698 3.960 0.000 0.000 0.217 222 G C 1.739 176.556 174.900 -0.138 0.000 1.168 222 G CA 1.347 46.341 45.100 -0.176 0.000 0.771 222 G HN 0.466 nan 8.290 nan 0.000 0.551 223 A N 0.425 123.138 122.820 -0.179 0.000 1.883 223 A HA -0.014 4.306 4.320 0.000 0.000 0.217 223 A C 2.378 179.905 177.584 -0.094 0.000 1.186 223 A CA 1.870 53.825 52.037 -0.137 0.000 0.624 223 A CB -0.526 18.361 19.000 -0.189 0.000 0.822 223 A HN 0.467 nan 8.150 nan 0.000 0.444 224 L N -0.184 120.983 121.223 -0.092 0.000 1.976 224 L HA -0.063 4.277 4.340 0.000 0.000 0.209 224 L C 1.073 177.941 176.870 -0.003 0.000 1.071 224 L CA 1.569 56.407 54.840 -0.004 0.000 0.746 224 L CB -0.657 41.466 42.059 0.106 0.000 0.890 224 L HN 0.151 nan 8.230 nan 0.000 0.432 228 E N -0.638 119.561 120.200 -0.003 0.000 2.158 228 E HA -0.082 4.268 4.350 0.000 0.000 0.191 228 E C 0.884 177.485 176.600 0.001 0.000 0.982 228 E CA 1.774 58.178 56.400 0.006 0.000 0.823 228 E CB 0.260 29.972 29.700 0.021 0.000 0.766 228 E HN 0.612 nan 8.360 nan 0.000 0.468 229 T N 0.496 115.044 114.554 -0.010 0.000 3.044 229 T HA 0.123 4.473 4.350 0.000 0.000 0.237 229 T C 1.828 176.503 174.700 -0.042 0.000 1.001 229 T CA 0.080 62.165 62.100 -0.024 0.000 1.160 229 T CB -0.076 68.766 68.868 -0.044 0.000 0.889 229 T HN 0.077 nan 8.240 nan 0.000 0.442 230 L N 0.798 121.992 121.223 -0.049 0.000 2.362 230 L HA 0.081 4.421 4.340 0.000 0.000 0.219 230 L C 0.670 177.517 176.870 -0.040 0.000 1.134 230 L CA 0.519 55.327 54.840 -0.054 0.000 0.807 230 L CB -0.405 41.619 42.059 -0.059 0.000 0.927 230 L HN 0.219 nan 8.230 nan 0.000 0.447 231 R N -0.603 119.880 120.500 -0.029 0.000 3.656 231 R HA -0.164 4.177 4.340 0.000 0.000 0.297 231 R C -0.428 175.859 176.300 -0.021 0.000 1.166 231 R CA 0.896 56.982 56.100 -0.022 0.000 0.799 231 R CB -3.004 27.283 30.300 -0.021 0.000 1.285 231 R HN 0.605 nan 8.270 nan 0.000 0.477 232 C N -4.158 115.129 119.300 -0.022 0.000 3.239 232 C HA 0.709 5.169 4.460 0.000 0.000 0.317 232 C C -2.745 172.236 174.990 -0.015 0.000 1.310 232 C CA -2.361 56.646 59.018 -0.019 0.000 1.371 232 C CB 2.011 29.737 27.740 -0.023 0.000 1.714 232 C HN 0.059 nan 8.230 nan 0.000 0.473 233 P HA 0.316 nan 4.420 nan 0.000 0.261 233 P C -0.681 176.620 177.300 0.002 0.000 1.203 233 P CA 0.343 63.442 63.100 -0.001 0.000 0.767 233 P CB 0.336 32.040 31.700 0.006 0.000 0.785 234 V N 3.668 123.580 119.914 -0.003 0.000 2.638 234 V HA 0.476 4.596 4.120 0.000 0.000 0.306 234 V C -0.110 175.968 176.094 -0.026 0.000 1.052 234 V CA -0.328 61.970 62.300 -0.005 0.000 0.885 234 V CB 2.259 34.068 31.823 -0.023 0.000 0.999 234 V HN 0.408 nan 8.190 nan 0.000 0.424 235 S N 1.980 117.670 115.700 -0.017 0.000 2.548 235 S HA 0.852 5.322 4.470 0.000 0.000 0.286 235 S C 0.018 174.470 174.600 -0.247 0.000 1.098 235 S CA -0.573 57.532 58.200 -0.159 0.000 0.930 235 S CB 2.119 65.235 63.200 -0.140 0.000 1.070 235 S HN 1.116 nan 8.310 nan 0.000 0.480 236 G N 1.129 109.655 108.800 -0.457 0.000 2.452 236 G HA2 0.719 4.679 3.960 0.000 0.000 0.324 236 G HA3 0.719 4.679 3.960 0.000 0.000 0.324 236 G C -1.855 172.755 174.900 -0.483 0.000 1.214 236 G CA -0.422 44.467 45.100 -0.350 0.000 0.947 236 G HN 0.501 nan 8.290 nan 0.000 0.478 237 Y N -0.375 119.956 120.300 0.051 0.000 2.581 237 Y HA 0.459 5.009 4.550 0.000 0.000 0.345 237 Y C 0.140 176.195 175.900 0.258 0.000 1.036 237 Y CA -1.221 57.004 58.100 0.208 0.000 1.042 237 Y CB 1.811 40.423 38.460 0.254 0.000 1.289 237 Y HN 0.468 nan 8.280 nan 0.000 0.471 238 E N 1.498 122.025 120.200 0.545 0.000 2.354 238 E HA 0.023 4.373 4.350 0.000 0.000 0.269 238 E C 0.393 177.199 176.600 0.344 0.000 1.036 238 E CA -0.123 56.524 56.400 0.412 0.000 0.876 238 E CB 0.716 30.571 29.700 0.259 0.000 1.009 238 E HN 0.711 nan 8.360 nan 0.000 0.416 239 F N 4.709 124.753 119.950 0.157 0.000 2.063 239 F HA -0.261 4.266 4.527 0.000 0.000 0.298 239 F C 1.767 177.663 175.800 0.160 0.000 1.109 239 F CA 2.065 60.145 58.000 0.134 0.000 1.212 239 F CB 0.164 39.200 39.000 0.060 0.000 0.973 239 F HN 0.543 nan 8.300 nan 0.000 0.480 240 E N 0.124 120.345 120.200 0.035 0.000 2.153 240 E HA -0.243 4.107 4.350 0.000 0.000 0.194 240 E C 2.069 178.624 176.600 -0.075 0.000 0.988 240 E CA 1.380 57.722 56.400 -0.097 0.000 0.811 240 E CB -0.534 29.189 29.700 0.039 0.000 0.746 240 E HN 0.546 nan 8.360 nan 0.000 0.466 241 E N 0.644 120.867 120.200 0.038 0.000 2.077 241 E HA -0.176 4.175 4.350 0.000 0.000 0.193 241 E C 1.843 178.461 176.600 0.029 0.000 0.989 241 E CA 0.786 57.242 56.400 0.092 0.000 0.800 241 E CB -0.540 29.282 29.700 0.203 0.000 0.746 241 E HN 0.215 nan 8.360 nan 0.000 0.452 242 F N 0.607 120.451 119.950 -0.176 0.000 2.126 242 F HA -0.162 4.365 4.527 0.000 0.000 0.299 242 F C 1.853 177.400 175.800 -0.423 0.000 1.096 242 F CA 1.340 59.099 58.000 -0.402 0.000 1.255 242 F CB -0.176 38.600 39.000 -0.374 0.000 0.997 242 F HN 0.069 nan 8.300 nan 0.000 0.479 243 I N 0.087 120.371 120.570 -0.476 0.000 2.179 243 I HA -0.318 3.852 4.170 0.000 0.000 0.242 243 I C 2.637 178.519 176.117 -0.392 0.000 1.088 243 I CA 1.872 62.853 61.300 -0.531 0.000 1.357 243 I CB -1.789 35.929 38.000 -0.471 0.000 1.051 243 I HN 0.340 nan 8.210 nan 0.000 0.409 244 H N 1.000 119.888 119.070 -0.303 0.000 2.387 244 H HA -0.105 4.451 4.556 0.000 0.000 0.299 244 H C 1.498 176.699 175.328 -0.211 0.000 1.099 244 H CA 1.660 57.588 56.048 -0.200 0.000 1.315 244 H CB 0.181 29.874 29.762 -0.114 0.000 1.380 244 H HN 0.324 nan 8.280 nan 0.000 0.513 245 G N 0.350 108.975 108.800 -0.293 0.000 3.820 245 G HA2 0.104 4.064 3.960 0.000 0.000 0.293 245 G HA3 0.104 4.064 3.960 0.000 0.000 0.293 245 G C 1.177 175.784 174.900 -0.488 0.000 1.152 245 G CA -0.153 44.760 45.100 -0.312 0.000 0.921 245 G HN 0.325 nan 8.290 nan 0.000 0.544 246 I N -0.127 120.003 120.570 -0.732 0.000 2.335 246 I HA -0.134 4.036 4.170 0.000 0.000 0.251 246 I C 2.019 177.669 176.117 -0.778 0.000 1.129 246 I CA 1.286 61.975 61.300 -1.018 0.000 1.402 246 I CB -0.029 37.283 38.000 -1.145 0.000 1.069 246 I HN 0.340 nan 8.210 nan 0.000 0.424 247 Y N 0.068 120.195 120.300 -0.288 0.000 2.337 247 Y HA -0.048 4.502 4.550 0.000 0.000 0.293 247 Y C 2.316 178.146 175.900 -0.116 0.000 1.123 247 Y CA 1.051 59.044 58.100 -0.180 0.000 1.201 247 Y CB -0.775 37.585 38.460 -0.166 0.000 1.011 247 Y HN 0.228 nan 8.280 nan 0.000 0.545 248 N N -0.577 118.116 118.700 -0.012 0.000 2.415 248 N HA 0.066 4.806 4.740 0.000 0.000 0.176 248 N C 1.490 177.009 175.510 0.015 0.000 1.042 248 N CA 0.954 54.012 53.050 0.013 0.000 0.902 248 N CB -0.040 38.460 38.487 0.021 0.000 0.986 248 N HN 0.277 nan 8.380 nan 0.000 0.447 249 A N -0.885 121.887 122.820 -0.081 0.000 2.308 249 A HA 0.319 4.640 4.320 0.000 0.000 0.217 249 A C -0.082 177.595 177.584 0.155 0.000 1.216 249 A CA -0.085 51.933 52.037 -0.032 0.000 0.864 249 A CB 0.057 18.795 19.000 -0.437 0.000 0.902 249 A HN 0.167 nan 8.150 nan 0.000 0.499 250 F N -0.279 119.611 119.950 -0.099 0.000 2.665 250 F HA 0.449 4.976 4.527 0.000 0.000 0.308 250 F C -1.098 174.692 175.800 -0.016 0.000 1.112 250 F CA -0.915 57.078 58.000 -0.013 0.000 0.972 250 F CB 1.421 40.393 39.000 -0.047 0.000 1.295 250 F HN 0.293 nan 8.300 nan 0.000 0.440 251 N N 2.212 120.769 118.700 -0.239 0.000 2.902 251 N HA 0.610 5.350 4.740 0.000 0.000 0.268 251 N C -0.215 175.251 175.510 -0.072 0.000 1.450 251 N CA -0.338 52.676 53.050 -0.059 0.000 0.819 251 N CB 1.105 39.558 38.487 -0.057 0.000 1.540 251 N HN 0.555 nan 8.380 nan 0.000 0.545 252 A N -0.960 121.887 122.820 0.045 0.000 2.024 252 A HA -0.160 4.160 4.320 0.000 0.000 0.220 252 A C 1.280 178.891 177.584 0.044 0.000 1.164 252 A CA 1.373 53.470 52.037 0.100 0.000 0.643 252 A CB -0.598 18.470 19.000 0.113 0.000 0.806 252 A HN 0.612 nan 8.150 nan 0.000 0.451 253 Q N 0.011 119.791 119.800 -0.034 0.000 2.282 253 Q HA 0.208 4.548 4.340 0.000 0.000 0.206 253 Q C 0.192 176.129 176.000 -0.104 0.000 0.878 253 Q CA 0.052 55.834 55.803 -0.035 0.000 0.944 253 Q CB 0.229 28.955 28.738 -0.021 0.000 1.100 253 Q HN 0.548 nan 8.270 nan 0.000 0.509 254 S N 0.896 116.422 115.700 -0.290 0.000 2.600 254 S HA 0.514 4.984 4.470 0.000 0.000 0.265 254 S C 0.014 174.484 174.600 -0.216 0.000 1.325 254 S CA -0.348 57.585 58.200 -0.445 0.000 1.002 254 S CB 1.024 63.534 63.200 -1.150 0.000 0.921 254 S HN 0.325 nan 8.310 nan 0.000 0.554 255 A N 1.184 123.981 122.820 -0.037 0.000 2.371 255 A HA 0.708 5.028 4.320 0.000 0.000 0.311 255 A C -1.204 176.597 177.584 0.361 0.000 1.068 255 A CA -0.595 51.584 52.037 0.238 0.000 0.744 255 A CB 0.821 19.951 19.000 0.218 0.000 1.239 255 A HN 0.601 nan 8.150 nan 0.000 0.435 256 L N 3.599 125.128 121.223 0.509 0.000 2.313 256 L HA 0.734 5.074 4.340 0.000 0.000 0.283 256 L C -0.683 176.397 176.870 0.350 0.000 1.013 256 L CA -0.161 54.923 54.840 0.406 0.000 0.816 256 L CB 0.655 42.904 42.059 0.317 0.000 1.236 256 L HN 0.662 nan 8.230 nan 0.000 0.419 260 D N 4.050 124.337 120.400 -0.188 0.000 2.517 260 D HA 0.234 4.874 4.640 0.000 0.000 0.301 260 D C -1.596 174.582 176.300 -0.203 0.000 1.202 260 D CA -1.057 52.835 54.000 -0.181 0.000 0.910 260 D CB 1.364 42.109 40.800 -0.092 0.000 1.021 260 D HN 0.268 nan 8.370 nan 0.000 0.499 261 P HA -0.162 nan 4.420 nan 0.000 0.220 261 P C -0.040 177.188 177.300 -0.121 0.000 1.148 261 P CA 1.066 63.955 63.100 -0.352 0.000 0.803 261 P CB 0.332 31.681 31.700 -0.585 0.000 0.782 262 Q N -1.430 118.294 119.800 -0.127 0.000 2.462 262 Q HA 0.610 4.950 4.340 0.000 0.000 0.285 262 Q C -3.165 172.788 176.000 -0.079 0.000 1.035 262 Q CA -2.625 53.135 55.803 -0.071 0.000 0.799 262 Q CB 0.636 29.334 28.738 -0.067 0.000 1.452 262 Q HN -0.241 nan 8.270 nan 0.000 0.404 263 P HA 0.046 nan 4.420 nan 0.000 0.264 263 P C -1.253 176.000 177.300 -0.079 0.000 1.193 263 P CA 0.459 63.526 63.100 -0.055 0.000 0.763 263 P CB 0.420 32.101 31.700 -0.032 0.000 0.810 264 D N 1.842 122.181 120.400 -0.102 0.000 2.855 264 D HA 0.288 4.928 4.640 0.000 0.000 0.241 264 D C 0.600 176.835 176.300 -0.109 0.000 1.277 264 D CA -0.582 53.343 54.000 -0.125 0.000 0.918 264 D CB 2.101 42.777 40.800 -0.206 0.000 1.462 264 D HN 0.211 nan 8.370 nan 0.000 0.559 265 A N 4.521 127.301 122.820 -0.067 0.000 1.902 265 A HA -0.172 4.148 4.320 0.000 0.000 0.217 265 A C 1.996 179.565 177.584 -0.025 0.000 1.181 265 A CA 1.194 53.210 52.037 -0.035 0.000 0.623 265 A CB -0.123 18.868 19.000 -0.014 0.000 0.818 265 A HN 0.667 nan 8.150 nan 0.000 0.443 266 R N -0.754 119.727 120.500 -0.031 0.000 2.073 266 R HA -0.096 4.244 4.340 0.000 0.000 0.229 266 R C 2.483 178.788 176.300 0.008 0.000 1.120 266 R CA 1.492 57.624 56.100 0.053 0.000 0.967 266 R CB -0.312 30.087 30.300 0.166 0.000 0.862 266 R HN 0.676 nan 8.270 nan 0.000 0.436 267 Q N 0.385 119.980 119.800 -0.341 0.000 2.079 267 Q HA -0.145 4.195 4.340 0.000 0.000 0.200 267 Q C 1.478 177.415 176.000 -0.105 0.000 0.974 267 Q CA 1.152 56.690 55.803 -0.442 0.000 0.840 267 Q CB -0.001 28.359 28.738 -0.631 0.000 0.898 267 Q HN 0.308 nan 8.270 nan 0.000 0.430 268 D N 0.491 120.842 120.400 -0.083 0.000 2.104 268 D HA -0.167 4.473 4.640 0.000 0.000 0.194 268 D C 1.806 178.116 176.300 0.017 0.000 0.994 268 D CA 1.008 54.993 54.000 -0.025 0.000 0.830 268 D CB -0.198 40.588 40.800 -0.024 0.000 0.959 268 D HN 0.145 nan 8.370 nan 0.000 0.452 269 R N 0.193 120.713 120.500 0.032 0.000 2.081 269 R HA -0.143 4.197 4.340 0.000 0.000 0.235 269 R C 2.338 178.683 176.300 0.074 0.000 1.131 269 R CA 0.808 56.941 56.100 0.054 0.000 0.960 269 R CB -0.401 29.935 30.300 0.060 0.000 0.856 269 R HN 0.137 nan 8.270 nan 0.000 0.436 270 L N 0.727 122.022 121.223 0.120 0.000 1.994 270 L HA -0.092 4.248 4.340 0.000 0.000 0.208 270 L C 2.300 179.216 176.870 0.077 0.000 1.071 270 L CA 2.324 57.241 54.840 0.128 0.000 0.745 270 L CB -0.784 41.453 42.059 0.297 0.000 0.892 270 L HN 0.212 nan 8.230 nan 0.000 0.431 271 A N -1.158 121.706 122.820 0.073 0.000 1.978 271 A HA -0.293 4.028 4.320 0.000 0.000 0.220 271 A C 2.327 179.940 177.584 0.049 0.000 1.170 271 A CA 1.938 54.004 52.037 0.048 0.000 0.636 271 A CB -0.721 18.300 19.000 0.035 0.000 0.810 271 A HN 0.720 nan 8.150 nan 0.000 0.448 272 Q N -0.661 119.169 119.800 0.051 0.000 2.046 272 Q HA -0.129 4.211 4.340 0.000 0.000 0.200 272 Q C 1.894 177.942 176.000 0.080 0.000 0.975 272 Q CA 1.539 57.375 55.803 0.055 0.000 0.836 272 Q CB -0.133 28.633 28.738 0.047 0.000 0.896 272 Q HN 0.583 nan 8.270 nan 0.000 0.428 273 I N 0.664 121.287 120.570 0.089 0.000 2.233 273 I HA -0.206 3.964 4.170 0.000 0.000 0.243 273 I C 2.352 178.594 176.117 0.210 0.000 1.093 273 I CA 0.684 62.070 61.300 0.143 0.000 1.380 273 I CB -1.231 36.831 38.000 0.102 0.000 1.067 273 I HN 0.316 nan 8.210 nan 0.000 0.413 274 L N 1.713 122.995 121.223 0.098 0.000 2.131 274 L HA -0.049 4.291 4.340 0.000 0.000 0.210 274 L C 2.333 179.306 176.870 0.172 0.000 1.092 274 L CA 1.766 56.653 54.840 0.077 0.000 0.759 274 L CB -1.192 40.812 42.059 -0.091 0.000 0.903 274 L HN 0.230 nan 8.230 nan 0.000 0.435 275 G N -1.395 107.480 108.800 0.125 0.000 2.470 275 G HA2 -0.207 3.753 3.960 0.000 0.000 0.220 275 G HA3 -0.207 3.753 3.960 0.000 0.000 0.220 275 G C 1.357 176.322 174.900 0.109 0.000 1.121 275 G CA 0.604 45.764 45.100 0.100 0.000 0.766 275 G HN 0.551 nan 8.290 nan 0.000 0.553 276 E N -1.149 119.141 120.200 0.149 0.000 2.442 276 E HA 0.015 4.365 4.350 0.000 0.000 0.195 276 E C 1.536 178.108 176.600 -0.047 0.000 1.030 276 E CA 0.065 56.490 56.400 0.041 0.000 0.869 276 E CB 0.057 29.766 29.700 0.014 0.000 0.857 276 E HN 0.695 nan 8.360 nan 0.000 0.505 277 W N 0.267 121.589 121.300 0.037 0.000 2.842 277 W HA 0.173 4.833 4.660 0.000 0.000 0.267 277 W C 0.777 177.343 176.519 0.079 0.000 1.219 277 W CA 0.187 57.566 57.345 0.057 0.000 1.458 277 W CB 0.994 30.493 29.460 0.066 0.000 1.006 277 W HN -0.255 nan 8.180 nan 0.000 0.603 278 T N 0.008 114.732 114.554 0.284 0.000 2.982 278 T HA 0.230 4.580 4.350 0.000 0.000 0.321 278 T C -2.346 172.436 174.700 0.136 0.000 1.229 278 T CA -1.533 60.697 62.100 0.216 0.000 1.044 278 T CB 1.912 70.959 68.868 0.300 0.000 1.184 278 T HN -0.342 nan 8.240 nan 0.000 0.477 279 P HA 0.209 nan 4.420 nan 0.000 0.251 279 P C 0.362 177.635 177.300 -0.045 0.000 1.223 279 P CA -0.046 63.066 63.100 0.020 0.000 0.796 279 P CB 0.225 31.935 31.700 0.016 0.000 1.068 280 S N 0.963 116.690 115.700 0.045 0.000 3.811 280 S HA 0.236 4.706 4.470 0.000 0.000 0.205 280 S C 0.556 175.182 174.600 0.043 0.000 1.445 280 S CA 0.010 58.246 58.200 0.061 0.000 1.097 280 S CB -1.165 62.186 63.200 0.251 0.000 1.350 280 S HN 0.150 nan 8.310 nan 0.000 0.471 281 I N 1.898 122.323 120.570 -0.241 0.000 2.436 281 I HA 0.396 4.566 4.170 0.000 0.000 0.289 281 I C -1.280 174.667 176.117 -0.284 0.000 1.010 281 I CA -0.856 60.396 61.300 -0.079 0.000 1.098 281 I CB 1.543 39.542 38.000 -0.001 0.000 1.266 281 I HN 0.209 nan 8.210 nan 0.000 0.434 282 Y N 5.050 125.464 120.300 0.191 0.000 2.332 282 Y HA 0.537 5.087 4.550 0.000 0.000 0.326 282 Y C -0.138 175.891 175.900 0.215 0.000 0.978 282 Y CA -0.767 57.493 58.100 0.266 0.000 1.205 282 Y CB 1.407 40.098 38.460 0.384 0.000 1.131 282 Y HN 0.396 nan 8.280 nan 0.000 0.462 283 R N 3.553 124.210 120.500 0.263 0.000 2.532 283 R HA 0.729 5.069 4.340 0.000 0.000 0.295 283 R C -1.132 175.215 176.300 0.078 0.000 0.968 283 R CA -0.719 55.464 56.100 0.139 0.000 0.916 283 R CB 1.781 32.131 30.300 0.084 0.000 1.124 283 R HN 0.621 nan 8.270 nan 0.000 0.463 284 I N 1.955 122.545 120.570 0.034 0.000 2.411 284 I HA 0.595 4.765 4.170 0.000 0.000 0.284 284 I C 0.214 176.400 176.117 0.115 0.000 1.012 284 I CA -0.377 60.936 61.300 0.021 0.000 1.119 284 I CB 1.968 39.953 38.000 -0.025 0.000 1.261 284 I HN 0.803 nan 8.210 nan 0.000 0.448 285 G N 6.478 115.424 108.800 0.244 0.000 2.356 285 G HA2 0.315 4.275 3.960 0.000 0.000 0.294 285 G HA3 0.315 4.275 3.960 0.000 0.000 0.294 285 G C -2.890 172.258 174.900 0.414 0.000 1.423 285 G CA -0.491 44.759 45.100 0.249 0.000 0.806 285 G HN 0.236 nan 8.290 nan 0.000 0.527 286 P HA 0.032 nan 4.420 nan 0.000 0.231 286 P C 0.620 178.011 177.300 0.151 0.000 1.168 286 P CA 1.036 64.321 63.100 0.308 0.000 0.779 286 P CB 0.584 32.450 31.700 0.277 0.000 0.844 287 Q N -0.209 119.661 119.800 0.117 0.000 2.118 287 Q HA 0.161 4.502 4.340 0.000 0.000 0.219 287 Q C 0.361 176.396 176.000 0.059 0.000 0.794 287 Q CA -0.212 55.633 55.803 0.069 0.000 1.035 287 Q CB 1.285 30.050 28.738 0.045 0.000 1.177 287 Q HN 0.078 nan 8.270 nan 0.000 0.478 288 V N -1.297 118.663 119.914 0.077 0.000 2.924 288 V HA 0.180 4.300 4.120 0.000 0.000 0.305 288 V C 0.264 176.396 176.094 0.064 0.000 1.073 288 V CA -0.718 61.620 62.300 0.064 0.000 1.098 288 V CB 0.994 32.863 31.823 0.076 0.000 1.000 288 V HN 0.203 nan 8.190 nan 0.000 0.484 289 E N 2.363 122.596 120.200 0.054 0.000 2.452 289 E HA -0.054 4.296 4.350 0.000 0.000 0.261 289 E C 0.076 176.717 176.600 0.068 0.000 0.987 289 E CA -0.109 56.322 56.400 0.052 0.000 0.926 289 E CB 0.335 30.062 29.700 0.044 0.000 0.934 289 E HN 0.801 nan 8.360 nan 0.000 0.452 290 N N 3.849 122.588 118.700 0.065 0.000 3.259 290 N HA -0.014 4.726 4.740 0.000 0.000 0.308 290 N C -1.015 174.544 175.510 0.080 0.000 1.334 290 N CA -0.314 52.782 53.050 0.077 0.000 1.202 290 N CB -0.499 38.026 38.487 0.065 0.000 1.485 290 N HN 0.421 nan 8.380 nan 0.000 0.549 291 N N -1.596 117.157 118.700 0.088 0.000 2.418 291 N HA 0.242 4.982 4.740 0.000 0.000 0.283 291 N C 1.392 176.976 175.510 0.123 0.000 1.267 291 N CA -0.248 52.853 53.050 0.085 0.000 0.975 291 N CB -0.370 38.156 38.487 0.065 0.000 1.167 291 N HN 0.001 nan 8.380 nan 0.000 0.581 292 G N -0.909 107.959 108.800 0.115 0.000 2.448 292 G HA2 -0.056 3.904 3.960 0.000 0.000 0.218 292 G HA3 -0.056 3.904 3.960 0.000 0.000 0.218 292 G C 1.309 176.343 174.900 0.224 0.000 1.135 292 G CA 0.362 45.551 45.100 0.148 0.000 0.784 292 G HN 0.447 nan 8.290 nan 0.000 0.543 293 L N 0.163 121.506 121.223 0.201 0.000 2.095 293 L HA 0.112 4.452 4.340 0.000 0.000 0.204 293 L C 0.837 178.043 176.870 0.559 0.000 1.080 293 L CA 0.147 55.156 54.840 0.280 0.000 0.759 293 L CB -0.492 41.538 42.059 -0.048 0.000 0.914 293 L HN 0.043 nan 8.230 nan 0.000 0.439 294 N N 0.917 119.839 118.700 0.371 0.000 2.467 294 N HA 0.216 4.956 4.740 0.000 0.000 0.262 294 N C -0.567 175.084 175.510 0.235 0.000 1.234 294 N CA -0.328 52.916 53.050 0.323 0.000 0.952 294 N CB 1.240 39.827 38.487 0.167 0.000 1.158 294 N HN -0.141 nan 8.380 nan 0.000 0.463 295 L N 1.892 123.040 121.223 -0.126 0.000 2.360 295 L HA 0.306 4.646 4.340 0.000 0.000 0.265 295 L C -0.209 176.645 176.870 -0.028 0.000 1.066 295 L CA -0.449 54.169 54.840 -0.370 0.000 0.929 295 L CB -0.650 40.742 42.059 -1.112 0.000 1.306 295 L HN 0.407 nan 8.230 nan 0.000 0.434 296 N N 4.180 122.929 118.700 0.081 0.000 2.458 296 N HA 0.242 4.982 4.740 0.000 0.000 0.270 296 N C -1.621 173.996 175.510 0.179 0.000 1.102 296 N CA 0.055 53.190 53.050 0.142 0.000 0.967 296 N CB 0.655 39.206 38.487 0.108 0.000 1.078 296 N HN 0.497 nan 8.380 nan 0.000 0.471 297 F N 5.018 124.956 119.950 -0.019 0.000 2.654 297 F HA 0.370 4.897 4.527 0.000 0.000 0.314 297 F C -2.493 173.186 175.800 -0.201 0.000 1.116 297 F CA -1.596 56.266 58.000 -0.230 0.000 1.017 297 F CB 2.078 40.721 39.000 -0.594 0.000 1.285 297 F HN 0.334 nan 8.300 nan 0.000 0.448 298 P HA 0.125 nan 4.420 nan 0.000 0.256 298 P C -0.639 176.324 177.300 -0.561 0.000 1.688 298 P CA 0.406 63.166 63.100 -0.566 0.000 1.162 298 P CB -0.712 30.689 31.700 -0.498 0.000 1.870 299 F N 0.907 120.816 119.950 -0.069 0.000 2.506 299 F HA -0.047 4.480 4.527 0.000 0.000 0.351 299 F C 2.206 178.013 175.800 0.013 0.000 1.136 299 F CA -0.142 57.922 58.000 0.105 0.000 1.298 299 F CB 0.445 39.486 39.000 0.069 0.000 1.145 299 F HN -0.016 nan 8.300 nan 0.000 0.593 300 V N 1.293 121.318 119.914 0.184 0.000 2.490 300 V HA -0.290 3.830 4.120 0.000 0.000 0.250 300 V C 0.898 177.059 176.094 0.112 0.000 1.061 300 V CA 1.363 63.681 62.300 0.031 0.000 1.064 300 V CB -0.999 30.792 31.823 -0.054 0.000 0.670 300 V HN 0.939 nan 8.190 nan 0.000 0.461 301 N N 0.715 119.547 118.700 0.219 0.000 2.716 301 N HA -0.183 4.557 4.740 0.000 0.000 0.250 301 N C -0.025 175.561 175.510 0.127 0.000 1.033 301 N CA 0.990 54.163 53.050 0.204 0.000 0.727 301 N CB -1.276 37.318 38.487 0.178 0.000 0.950 301 N HN 0.684 nan 8.380 nan 0.000 0.541 302 D N 0.489 120.968 120.400 0.132 0.000 2.383 302 D HA 0.017 4.657 4.640 0.000 0.000 0.252 302 D C 1.269 177.572 176.300 0.006 0.000 1.166 302 D CA 0.626 54.676 54.000 0.083 0.000 0.879 302 D CB 0.763 41.669 40.800 0.175 0.000 1.164 302 D HN 0.373 nan 8.370 nan 0.000 0.462 303 E N 2.504 122.680 120.200 -0.039 0.000 2.273 303 E HA -0.211 4.139 4.350 0.000 0.000 0.198 303 E C 0.532 177.049 176.600 -0.139 0.000 1.002 303 E CA 1.493 57.854 56.400 -0.065 0.000 0.828 303 E CB -0.150 29.522 29.700 -0.047 0.000 0.747 303 E HN 0.625 nan 8.360 nan 0.000 0.491 304 D N -0.919 119.277 120.400 -0.340 0.000 2.463 304 D HA 0.157 4.797 4.640 0.000 0.000 0.237 304 D C 0.962 176.938 176.300 -0.540 0.000 1.013 304 D CA 0.485 54.156 54.000 -0.547 0.000 0.910 304 D CB -0.007 40.192 40.800 -1.001 0.000 1.080 304 D HN 0.529 nan 8.370 nan 0.000 0.498 305 F N 0.859 120.843 119.950 0.057 0.000 2.653 305 F HA 0.418 4.945 4.527 0.000 0.000 0.304 305 F C 1.964 177.886 175.800 0.203 0.000 1.092 305 F CA -0.651 57.436 58.000 0.145 0.000 1.279 305 F CB -0.396 38.725 39.000 0.201 0.000 1.044 305 F HN -0.153 nan 8.300 nan 0.000 0.564 306 A N 0.585 123.549 122.820 0.240 0.000 2.125 306 A HA -0.091 4.229 4.320 0.000 0.000 0.219 306 A C 2.336 180.103 177.584 0.306 0.000 1.156 306 A CA 1.714 53.933 52.037 0.303 0.000 0.671 306 A CB -1.140 18.053 19.000 0.322 0.000 0.794 306 A HN 0.298 nan 8.150 nan 0.000 0.459 307 V N -3.938 116.045 119.914 0.114 0.000 2.568 307 V HA -0.218 3.902 4.120 0.000 0.000 0.253 307 V C 2.016 178.127 176.094 0.027 0.000 1.072 307 V CA 1.880 64.180 62.300 -0.000 0.000 1.084 307 V CB -1.372 30.320 31.823 -0.220 0.000 0.676 307 V HN 0.382 nan 8.190 nan 0.000 0.469 308 F N 1.300 121.420 119.950 0.283 0.000 2.604 308 F HA 0.159 4.686 4.527 0.000 0.000 0.298 308 F C 2.326 178.355 175.800 0.381 0.000 1.131 308 F CA 1.260 59.481 58.000 0.370 0.000 1.457 308 F CB -0.362 38.921 39.000 0.471 0.000 1.095 308 F HN 0.291 nan 8.300 nan 0.000 0.574 309 E N -1.605 118.842 120.200 0.410 0.000 2.152 309 E HA -0.043 4.307 4.350 0.000 0.000 0.195 309 E C 1.540 178.225 176.600 0.142 0.000 0.934 309 E CA 0.413 56.975 56.400 0.269 0.000 0.869 309 E CB -0.381 29.460 29.700 0.234 0.000 0.842 309 E HN 0.323 nan 8.360 nan 0.000 0.472 310 Y N 0.644 121.041 120.300 0.162 0.000 2.483 310 Y HA -0.127 4.423 4.550 0.000 0.000 0.291 310 Y C 2.091 178.016 175.900 0.041 0.000 1.143 310 Y CA 0.510 58.628 58.100 0.031 0.000 1.289 310 Y CB -0.010 38.383 38.460 -0.112 0.000 0.983 310 Y HN 0.112 nan 8.280 nan 0.000 0.556 311 I N -0.636 120.046 120.570 0.185 0.000 3.030 311 I HA -0.116 4.054 4.170 0.000 0.000 0.270 311 I C 1.890 178.086 176.117 0.132 0.000 1.211 311 I CA 0.761 62.115 61.300 0.091 0.000 1.479 311 I CB -0.326 37.675 38.000 0.002 0.000 1.105 311 I HN 0.111 nan 8.210 nan 0.000 0.447 312 I N 1.727 122.417 120.570 0.200 0.000 2.127 312 I HA -0.218 3.952 4.170 0.000 0.000 0.241 312 I C -0.344 175.859 176.117 0.143 0.000 1.075 312 I CA 1.533 62.951 61.300 0.196 0.000 1.334 312 I CB -1.811 36.286 38.000 0.161 0.000 1.040 312 I HN 0.197 nan 8.210 nan 0.000 0.405 313 P HA -0.146 nan 4.420 nan 0.000 0.216 313 P C 1.882 179.321 177.300 0.233 0.000 1.150 313 P CA 1.425 64.613 63.100 0.146 0.000 0.837 313 P CB -0.026 31.649 31.700 -0.042 0.000 0.786 314 L N -1.570 119.742 121.223 0.149 0.000 2.056 314 L HA -0.138 4.202 4.340 0.000 0.000 0.207 314 L C 1.721 178.637 176.870 0.077 0.000 1.078 314 L CA 1.167 56.073 54.840 0.111 0.000 0.749 314 L CB -1.015 41.066 42.059 0.037 0.000 0.901 314 L HN 0.089 nan 8.230 nan 0.000 0.433 318 C N 1.197 120.400 119.300 -0.162 0.000 2.435 318 C HA 0.009 4.469 4.460 0.000 0.000 0.279 318 C C 2.812 177.528 174.990 -0.458 0.000 1.321 318 C CA 1.295 60.169 59.018 -0.241 0.000 1.752 318 C CB -0.761 26.868 27.740 -0.185 0.000 1.959 318 C HN 0.606 nan 8.230 nan 0.000 0.500 319 A N 0.585 123.027 122.820 -0.630 0.000 2.016 319 A HA 0.061 4.381 4.320 0.000 0.000 0.217 319 A C 1.793 179.108 177.584 -0.447 0.000 1.162 319 A CA 1.755 53.258 52.037 -0.890 0.000 0.662 319 A CB -0.304 18.078 19.000 -1.029 0.000 0.812 319 A HN 0.680 nan 8.150 nan 0.000 0.450 320 I N -4.604 115.826 120.570 -0.234 0.000 4.312 320 I HA 0.262 4.432 4.170 0.000 0.000 0.324 320 I C 1.555 177.608 176.117 -0.107 0.000 1.298 320 I CA 0.488 61.728 61.300 -0.100 0.000 1.231 320 I CB -0.299 37.703 38.000 0.004 0.000 1.152 320 I HN 0.058 nan 8.210 nan 0.000 0.421 321 L N 1.009 122.150 121.223 -0.137 0.000 2.056 321 L HA 0.106 4.446 4.340 0.000 0.000 0.207 321 L C -0.925 175.886 176.870 -0.098 0.000 1.078 321 L CA 0.541 55.306 54.840 -0.124 0.000 0.749 321 L CB -1.812 40.165 42.059 -0.138 0.000 0.901 321 L HN 0.260 nan 8.230 nan 0.000 0.433 322 P HA 0.000 nan 4.420 nan 0.000 0.216 322 P CA 0.000 63.054 63.100 -0.077 0.000 0.800 322 P CB 0.000 31.650 31.700 -0.084 0.000 0.726