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 1ezr_1_D DATA FIRST_RESID 2 DATA SEQUENCE PRKIILDCDP GIDDAVAIFL AHGNPEIELL AITTVVGNQS LEKVTQNARL DATA SEQUENCE VADVAGIVGV PVAAGCTKPL VRGVRNASHI HGETGMGNVS YPPEFKTKLD DATA SEQUENCE GRHAVQLIID LIMSHEPKTI TLVPTGGLTN IAMAVRLEPR IVDRVKEVVL DATA SEQUENCE MGGGYHTGNA SPVAEFNVFI DPEAAHIVFN ESWNVTMVGL DLTHLALATP DATA SEQUENCE AVQKRVREVG TKPAAFMLQI LDFYTKVYEK EHDTYGKVHD PCAVAYVIDP DATA SEQUENCE TVMTTERVPV DIELNGALTT GMTVADFRYP RPKNCRTQVA VKLDFDKFWC DATA SEQUENCE LVIDALERIG DP 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.298 177.300 -0.004 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.004 0.000 0.726 3 R N 1.776 122.270 120.500 -0.010 0.000 2.316 3 R HA 0.316 4.660 4.340 0.008 0.000 0.314 3 R C 0.177 176.471 176.300 -0.010 0.000 1.069 3 R CA -0.430 55.663 56.100 -0.012 0.000 0.959 3 R CB 1.136 31.424 30.300 -0.021 0.000 0.987 3 R HN 0.304 nan 8.270 nan 0.000 0.446 4 K N 4.366 124.759 120.400 -0.011 0.000 2.322 4 K HA 0.300 4.625 4.320 0.008 0.000 0.283 4 K C 0.395 176.971 176.600 -0.041 0.000 1.042 4 K CA -0.035 56.236 56.287 -0.026 0.000 0.958 4 K CB 0.753 33.230 32.500 -0.038 0.000 0.984 4 K HN 0.553 nan 8.250 nan 0.000 0.473 5 I N -0.857 119.688 120.570 -0.042 0.000 3.191 5 I HA 0.565 4.740 4.170 0.008 0.000 0.313 5 I C -1.222 174.866 176.117 -0.048 0.000 1.193 5 I CA -1.288 59.986 61.300 -0.044 0.000 0.968 5 I CB 1.906 39.892 38.000 -0.024 0.000 1.262 5 I HN 0.444 nan 8.210 nan 0.000 0.456 6 I N 3.349 123.890 120.570 -0.048 0.000 2.478 6 I HA 0.324 4.498 4.170 0.008 0.000 0.287 6 I C -1.361 174.736 176.117 -0.033 0.000 1.042 6 I CA -0.712 60.564 61.300 -0.041 0.000 1.067 6 I CB 2.140 40.114 38.000 -0.045 0.000 1.233 6 I HN 0.394 nan 8.210 nan 0.000 0.431 7 L N 6.475 127.684 121.223 -0.023 0.000 2.270 7 L HA 0.369 4.713 4.340 0.008 0.000 0.286 7 L C -0.521 176.335 176.870 -0.022 0.000 1.059 7 L CA -0.008 54.820 54.840 -0.020 0.000 0.839 7 L CB 0.589 42.641 42.059 -0.012 0.000 1.221 7 L HN 0.435 nan 8.230 nan 0.000 0.431 8 D N 3.972 124.358 120.400 -0.023 0.000 2.317 8 D HA 0.520 5.165 4.640 0.008 0.000 0.234 8 D C -0.456 175.835 176.300 -0.016 0.000 1.112 8 D CA -0.127 53.864 54.000 -0.017 0.000 0.840 8 D CB 0.521 41.315 40.800 -0.010 0.000 1.078 8 D HN 0.681 nan 8.370 nan 0.000 0.486 9 C N 2.038 121.326 119.300 -0.019 0.000 3.335 9 C HA 0.780 5.245 4.460 0.008 0.000 0.356 9 C C -1.357 173.620 174.990 -0.021 0.000 1.570 9 C CA -0.850 58.157 59.018 -0.018 0.000 1.271 9 C CB 1.604 29.329 27.740 -0.024 0.000 1.873 9 C HN 0.624 nan 8.230 nan 0.000 0.439 10 D N -1.604 118.783 120.400 -0.022 0.000 2.772 10 D HA 0.318 4.963 4.640 0.008 0.000 0.326 10 D C -2.881 173.399 176.300 -0.033 0.000 1.207 10 D CA -1.408 52.577 54.000 -0.024 0.000 0.777 10 D CB -0.337 40.453 40.800 -0.016 0.000 1.169 10 D HN 0.343 nan 8.370 nan 0.000 0.506 11 P HA 0.131 nan 4.420 nan 0.000 0.251 11 P C 0.360 177.644 177.300 -0.028 0.000 1.105 11 P CA 1.144 64.228 63.100 -0.026 0.000 0.775 11 P CB 0.281 31.973 31.700 -0.014 0.000 0.689 12 G N 1.875 110.642 108.800 -0.056 0.000 2.766 12 G HA2 0.426 4.391 3.960 0.008 0.000 0.288 12 G HA3 0.426 4.391 3.960 0.008 0.000 0.288 12 G C 0.715 175.577 174.900 -0.064 0.000 1.408 12 G CA -0.926 44.099 45.100 -0.125 0.000 0.852 12 G HN 0.231 nan 8.290 nan 0.000 0.487 13 I N 0.060 120.600 120.570 -0.049 0.000 2.151 13 I HA -0.158 4.017 4.170 0.008 0.000 0.243 13 I C 2.037 178.157 176.117 0.004 0.000 1.080 13 I CA 1.607 62.922 61.300 0.025 0.000 1.339 13 I CB -0.507 37.558 38.000 0.108 0.000 1.039 13 I HN 0.387 nan 8.210 nan 0.000 0.409 14 D N 1.457 121.866 120.400 0.014 0.000 2.127 14 D HA -0.223 4.422 4.640 0.008 0.000 0.190 14 D C 1.806 178.108 176.300 0.003 0.000 1.000 14 D CA 2.283 56.307 54.000 0.041 0.000 0.839 14 D CB -0.459 40.395 40.800 0.091 0.000 0.955 14 D HN 0.498 nan 8.370 nan 0.000 0.446 15 D N 0.825 121.212 120.400 -0.021 0.000 2.149 15 D HA -0.110 4.535 4.640 0.008 0.000 0.198 15 D C 2.024 178.272 176.300 -0.088 0.000 0.990 15 D CA 1.402 55.379 54.000 -0.038 0.000 0.839 15 D CB -0.223 40.554 40.800 -0.038 0.000 0.948 15 D HN 0.183 nan 8.370 nan 0.000 0.460 16 A N 0.509 123.254 122.820 -0.125 0.000 1.883 16 A HA -0.168 4.156 4.320 0.008 0.000 0.217 16 A C 2.386 179.655 177.584 -0.525 0.000 1.186 16 A CA 1.313 53.173 52.037 -0.294 0.000 0.624 16 A CB -0.934 17.950 19.000 -0.194 0.000 0.822 16 A HN 0.164 nan 8.150 nan 0.000 0.444 17 V N -0.108 119.634 119.914 -0.287 0.000 2.490 17 V HA -0.249 3.876 4.120 0.008 0.000 0.250 17 V C 3.011 179.085 176.094 -0.033 0.000 1.061 17 V CA 1.829 64.048 62.300 -0.136 0.000 1.064 17 V CB -1.264 30.589 31.823 0.050 0.000 0.670 17 V HN 0.635 nan 8.190 nan 0.000 0.461 18 A N 0.223 123.022 122.820 -0.035 0.000 1.877 18 A HA -0.188 4.137 4.320 0.008 0.000 0.216 18 A C 2.168 179.769 177.584 0.028 0.000 1.186 18 A CA 1.994 54.039 52.037 0.014 0.000 0.620 18 A CB -0.537 18.468 19.000 0.008 0.000 0.822 18 A HN 0.511 nan 8.150 nan 0.000 0.443 19 I N -1.442 119.113 120.570 -0.026 0.000 2.208 19 I HA -0.277 3.898 4.170 0.008 0.000 0.245 19 I C 2.395 178.635 176.117 0.205 0.000 1.097 19 I CA 1.422 62.740 61.300 0.029 0.000 1.363 19 I CB -0.479 37.490 38.000 -0.052 0.000 1.051 19 I HN 0.380 nan 8.210 nan 0.000 0.413 20 F N 0.035 120.031 119.950 0.076 0.000 2.102 20 F HA -0.281 4.251 4.527 0.008 0.000 0.298 20 F C 2.520 178.370 175.800 0.083 0.000 1.105 20 F CA 0.547 58.603 58.000 0.094 0.000 1.239 20 F CB -0.249 38.807 39.000 0.093 0.000 0.991 20 F HN 0.095 nan 8.300 nan 0.000 0.474 21 L N 0.827 122.200 121.223 0.251 0.000 2.042 21 L HA -0.175 4.170 4.340 0.008 0.000 0.210 21 L C 2.445 179.373 176.870 0.096 0.000 1.076 21 L CA 1.953 56.863 54.840 0.117 0.000 0.749 21 L CB -1.143 40.947 42.059 0.052 0.000 0.893 21 L HN 0.050 nan 8.230 nan 0.000 0.432 22 A N -1.467 121.420 122.820 0.112 0.000 1.858 22 A HA -0.304 4.021 4.320 0.008 0.000 0.216 22 A C 2.317 179.972 177.584 0.120 0.000 1.190 22 A CA 1.861 53.953 52.037 0.092 0.000 0.617 22 A CB -1.053 17.998 19.000 0.084 0.000 0.827 22 A HN 0.687 nan 8.150 nan 0.000 0.443 23 H N -0.411 118.697 119.070 0.063 0.000 2.293 23 H HA -0.028 4.533 4.556 0.008 0.000 0.300 23 H C 2.207 177.552 175.328 0.029 0.000 1.082 23 H CA 2.045 58.124 56.048 0.051 0.000 1.308 23 H CB -0.727 29.084 29.762 0.081 0.000 1.375 23 H HN 0.332 nan 8.280 nan 0.000 0.495 24 G N 0.312 109.120 108.800 0.014 0.000 2.448 24 G HA2 -0.252 3.712 3.960 0.008 0.000 0.219 24 G HA3 -0.252 3.712 3.960 0.008 0.000 0.219 24 G C 0.917 175.768 174.900 -0.082 0.000 1.127 24 G CA 0.293 45.343 45.100 -0.083 0.000 0.766 24 G HN 0.448 nan 8.290 nan 0.000 0.552 25 N N 0.780 119.456 118.700 -0.041 0.000 2.488 25 N HA 0.135 4.880 4.740 0.008 0.000 0.274 25 N C -1.348 174.131 175.510 -0.052 0.000 1.111 25 N CA -1.471 51.554 53.050 -0.042 0.000 0.974 25 N CB 2.361 40.834 38.487 -0.024 0.000 1.089 25 N HN -0.056 nan 8.380 nan 0.000 0.465 26 P HA -0.034 nan 4.420 nan 0.000 0.222 26 P C 0.614 177.894 177.300 -0.033 0.000 1.153 26 P CA 0.867 63.938 63.100 -0.047 0.000 0.798 26 P CB 0.513 32.186 31.700 -0.044 0.000 0.796 27 E N -0.685 119.497 120.200 -0.030 0.000 2.347 27 E HA 0.011 4.366 4.350 0.008 0.000 0.196 27 E C 0.422 177.010 176.600 -0.020 0.000 1.008 27 E CA 0.354 56.739 56.400 -0.026 0.000 0.852 27 E CB -0.499 29.183 29.700 -0.030 0.000 0.783 27 E HN 0.202 nan 8.360 nan 0.000 0.505 28 I N 0.358 120.919 120.570 -0.016 0.000 2.441 28 I HA 0.196 4.370 4.170 0.008 0.000 0.295 28 I C -0.294 175.824 176.117 0.002 0.000 0.994 28 I CA -0.750 60.547 61.300 -0.005 0.000 1.144 28 I CB 1.908 39.911 38.000 0.005 0.000 1.314 28 I HN -0.197 nan 8.210 nan 0.000 0.445 29 E N 6.083 126.287 120.200 0.006 0.000 2.256 29 E HA 0.260 4.615 4.350 0.008 0.000 0.243 29 E C -1.244 175.367 176.600 0.018 0.000 0.925 29 E CA -0.884 55.526 56.400 0.016 0.000 0.748 29 E CB 0.797 30.507 29.700 0.017 0.000 1.206 29 E HN 0.405 nan 8.360 nan 0.000 0.428 30 L N 6.023 127.269 121.223 0.038 0.000 2.638 30 L HA 0.029 4.374 4.340 0.008 0.000 0.273 30 L C 0.510 177.393 176.870 0.022 0.000 1.147 30 L CA 0.723 55.584 54.840 0.035 0.000 0.941 30 L CB 0.256 42.358 42.059 0.070 0.000 1.251 30 L HN 0.829 nan 8.230 nan 0.000 0.479 31 L N 4.373 125.591 121.223 -0.008 0.000 2.131 31 L HA 0.236 4.580 4.340 0.008 0.000 0.206 31 L C 0.839 177.702 176.870 -0.011 0.000 1.087 31 L CA 0.789 55.617 54.840 -0.021 0.000 0.767 31 L CB -0.216 41.788 42.059 -0.092 0.000 0.917 31 L HN 0.816 nan 8.230 nan 0.000 0.441 32 A N -0.635 122.176 122.820 -0.015 0.000 2.567 32 A HA 0.613 4.938 4.320 0.008 0.000 0.291 32 A C -1.507 176.065 177.584 -0.019 0.000 1.048 32 A CA -0.511 51.517 52.037 -0.014 0.000 0.661 32 A CB 0.992 19.984 19.000 -0.014 0.000 1.288 32 A HN -0.011 nan 8.150 nan 0.000 0.424 33 I N 2.165 122.720 120.570 -0.026 0.000 2.411 33 I HA 0.398 4.572 4.170 0.008 0.000 0.284 33 I C 0.148 176.242 176.117 -0.039 0.000 1.012 33 I CA -0.347 60.933 61.300 -0.033 0.000 1.119 33 I CB 2.086 40.059 38.000 -0.044 0.000 1.261 33 I HN 0.774 nan 8.210 nan 0.000 0.448 34 T N 0.875 115.410 114.554 -0.031 0.000 2.943 34 T HA 0.537 4.892 4.350 0.008 0.000 0.284 34 T C -0.070 174.606 174.700 -0.040 0.000 1.015 34 T CA -0.670 61.411 62.100 -0.032 0.000 1.042 34 T CB 2.126 70.988 68.868 -0.010 0.000 1.055 34 T HN 0.342 nan 8.240 nan 0.000 0.500 35 T N 1.372 115.894 114.554 -0.053 0.000 2.863 35 T HA 0.681 5.035 4.350 0.008 0.000 0.285 35 T C -0.464 174.209 174.700 -0.046 0.000 1.009 35 T CA -0.602 61.465 62.100 -0.056 0.000 0.989 35 T CB 1.218 70.038 68.868 -0.079 0.000 1.004 35 T HN 0.897 nan 8.240 nan 0.000 0.455 36 V N 1.045 120.943 119.914 -0.026 0.000 3.007 36 V HA 0.812 4.936 4.120 0.008 0.000 0.311 36 V C 0.197 176.289 176.094 -0.003 0.000 1.120 36 V CA -1.089 61.207 62.300 -0.007 0.000 0.980 36 V CB 1.442 33.275 31.823 0.016 0.000 1.033 36 V HN 0.662 nan 8.190 nan 0.000 0.429 37 V N 2.881 122.799 119.914 0.008 0.000 2.963 37 V HA 0.745 4.869 4.120 0.008 0.000 0.306 37 V C 0.863 176.972 176.094 0.026 0.000 1.077 37 V CA 1.572 63.881 62.300 0.015 0.000 1.124 37 V CB 0.935 32.772 31.823 0.022 0.000 0.987 37 V HN 1.621 nan 8.190 nan 0.000 0.487 38 G N 3.010 111.827 108.800 0.027 0.000 3.159 38 G HA2 0.098 4.063 3.960 0.008 0.000 0.150 38 G HA3 0.098 4.063 3.960 0.008 0.000 0.150 38 G C 0.667 175.590 174.900 0.040 0.000 1.193 38 G CA 0.359 45.481 45.100 0.037 0.000 1.177 38 G HN 0.550 nan 8.290 nan 0.000 0.635 39 N N 0.260 118.965 118.700 0.010 0.000 2.223 39 N HA -0.032 4.713 4.740 0.008 0.000 0.185 39 N C 0.302 175.820 175.510 0.014 0.000 1.016 39 N CA 0.952 54.002 53.050 -0.001 0.000 0.863 39 N CB 0.071 38.504 38.487 -0.090 0.000 0.983 39 N HN 0.467 nan 8.380 nan 0.000 0.429 40 Q N 0.282 120.087 119.800 0.010 0.000 2.297 40 Q HA 0.253 4.598 4.340 0.008 0.000 0.269 40 Q C -0.013 176.004 176.000 0.029 0.000 1.051 40 Q CA -0.666 55.153 55.803 0.027 0.000 0.869 40 Q CB 1.658 30.416 28.738 0.032 0.000 1.346 40 Q HN 0.095 nan 8.270 nan 0.000 0.457 41 S N 0.078 115.799 115.700 0.036 0.000 2.572 41 S HA -0.036 4.439 4.470 0.008 0.000 0.267 41 S C 1.007 175.616 174.600 0.016 0.000 1.361 41 S CA -0.431 57.785 58.200 0.028 0.000 1.009 41 S CB 0.381 63.600 63.200 0.032 0.000 0.888 41 S HN 0.686 nan 8.310 nan 0.000 0.553 42 L N 1.229 122.455 121.223 0.005 0.000 2.017 42 L HA -0.120 4.224 4.340 0.008 0.000 0.208 42 L C 2.707 179.562 176.870 -0.024 0.000 1.073 42 L CA 2.086 56.917 54.840 -0.015 0.000 0.745 42 L CB -0.956 41.086 42.059 -0.028 0.000 0.894 42 L HN 0.872 nan 8.230 nan 0.000 0.432 43 E N -0.360 119.830 120.200 -0.016 0.000 2.058 43 E HA -0.286 4.069 4.350 0.008 0.000 0.194 43 E C 2.070 178.663 176.600 -0.011 0.000 0.997 43 E CA 1.230 57.617 56.400 -0.021 0.000 0.801 43 E CB -0.774 28.924 29.700 -0.003 0.000 0.746 43 E HN 0.443 nan 8.360 nan 0.000 0.450 44 K N 1.110 121.528 120.400 0.029 0.000 2.020 44 K HA -0.099 4.226 4.320 0.008 0.000 0.212 44 K C 2.315 178.949 176.600 0.056 0.000 1.050 44 K CA 1.047 57.379 56.287 0.075 0.000 0.929 44 K CB -0.618 31.938 32.500 0.093 0.000 0.714 44 K HN 0.080 nan 8.250 nan 0.000 0.443 45 V N 0.994 120.921 119.914 0.022 0.000 2.392 45 V HA -0.251 3.874 4.120 0.008 0.000 0.249 45 V C 2.200 178.269 176.094 -0.042 0.000 1.059 45 V CA 2.246 64.546 62.300 0.000 0.000 1.051 45 V CB -0.475 31.341 31.823 -0.012 0.000 0.658 45 V HN 0.456 nan 8.190 nan 0.000 0.455 46 T N -0.863 113.647 114.554 -0.074 0.000 2.777 46 T HA -0.218 4.137 4.350 0.008 0.000 0.266 46 T C 1.857 176.424 174.700 -0.222 0.000 1.040 46 T CA 1.459 63.479 62.100 -0.133 0.000 1.141 46 T CB -0.223 68.566 68.868 -0.131 0.000 0.868 46 T HN 0.541 nan 8.240 nan 0.000 0.444 47 Q N 0.943 120.606 119.800 -0.229 0.000 2.061 47 Q HA -0.155 4.190 4.340 0.008 0.000 0.204 47 Q C 2.369 178.152 176.000 -0.362 0.000 0.984 47 Q CA 1.254 56.801 55.803 -0.426 0.000 0.846 47 Q CB -0.345 28.148 28.738 -0.408 0.000 0.902 47 Q HN 0.442 nan 8.270 nan 0.000 0.421 48 N N 0.715 119.387 118.700 -0.048 0.000 2.104 48 N HA -0.158 4.587 4.740 0.008 0.000 0.190 48 N C 1.671 177.174 175.510 -0.011 0.000 1.024 48 N CA 1.444 54.563 53.050 0.115 0.000 0.853 48 N CB -0.476 38.096 38.487 0.142 0.000 1.008 48 N HN 0.273 nan 8.380 nan 0.000 0.424 49 A N 1.632 124.391 122.820 -0.103 0.000 1.865 49 A HA -0.154 4.171 4.320 0.008 0.000 0.217 49 A C 2.215 179.684 177.584 -0.192 0.000 1.191 49 A CA 1.501 53.464 52.037 -0.123 0.000 0.623 49 A CB -0.540 18.382 19.000 -0.130 0.000 0.826 49 A HN 0.294 nan 8.150 nan 0.000 0.444 50 R N -0.985 119.292 120.500 -0.372 0.000 2.105 50 R HA -0.139 4.206 4.340 0.008 0.000 0.239 50 R C 2.134 178.212 176.300 -0.370 0.000 1.135 50 R CA 1.449 57.235 56.100 -0.523 0.000 0.967 50 R CB -0.665 28.999 30.300 -1.060 0.000 0.861 50 R HN 0.533 nan 8.270 nan 0.000 0.442 51 L N 1.034 122.109 121.223 -0.247 0.000 2.017 51 L HA -0.135 4.210 4.340 0.008 0.000 0.208 51 L C 2.290 179.194 176.870 0.058 0.000 1.073 51 L CA 1.561 56.527 54.840 0.210 0.000 0.745 51 L CB -0.391 41.945 42.059 0.461 0.000 0.894 51 L HN 0.091 nan 8.230 nan 0.000 0.432 52 V N -1.493 118.425 119.914 0.007 0.000 2.548 52 V HA -0.062 4.062 4.120 0.008 0.000 0.249 52 V C 2.460 178.548 176.094 -0.010 0.000 1.055 52 V CA 1.460 63.735 62.300 -0.042 0.000 1.065 52 V CB -1.378 30.428 31.823 -0.027 0.000 0.681 52 V HN 0.464 nan 8.190 nan 0.000 0.462 53 A N 0.371 123.161 122.820 -0.049 0.000 1.933 53 A HA -0.203 4.122 4.320 0.008 0.000 0.218 53 A C 1.878 179.426 177.584 -0.061 0.000 1.175 53 A CA 2.093 54.086 52.037 -0.074 0.000 0.628 53 A CB -0.871 18.068 19.000 -0.101 0.000 0.814 53 A HN 0.590 nan 8.150 nan 0.000 0.444 54 D N -0.494 119.895 120.400 -0.018 0.000 2.117 54 D HA -0.078 4.566 4.640 0.008 0.000 0.198 54 D C 2.039 178.319 176.300 -0.034 0.000 0.982 54 D CA 1.304 55.312 54.000 0.014 0.000 0.828 54 D CB -0.273 40.599 40.800 0.119 0.000 0.967 54 D HN 0.193 nan 8.370 nan 0.000 0.464 55 V N 0.898 120.761 119.914 -0.084 0.000 2.358 55 V HA -0.161 3.963 4.120 0.008 0.000 0.246 55 V C 2.201 178.215 176.094 -0.133 0.000 1.047 55 V CA 1.745 63.948 62.300 -0.162 0.000 1.035 55 V CB -0.652 30.922 31.823 -0.415 0.000 0.658 55 V HN 0.205 nan 8.190 nan 0.000 0.452 56 A N -0.343 122.432 122.820 -0.076 0.000 2.238 56 A HA 0.381 4.706 4.320 0.008 0.000 0.208 56 A C 1.857 179.381 177.584 -0.101 0.000 1.177 56 A CA 0.788 52.761 52.037 -0.106 0.000 0.804 56 A CB -0.795 18.207 19.000 0.004 0.000 0.823 56 A HN 1.201 nan 8.150 nan 0.000 0.482 57 G N -0.127 108.623 108.800 -0.084 0.000 2.323 57 G HA2 -0.253 3.711 3.960 0.008 0.000 0.292 57 G HA3 -0.253 3.711 3.960 0.008 0.000 0.292 57 G C -0.004 174.847 174.900 -0.082 0.000 1.040 57 G CA 0.484 45.555 45.100 -0.048 0.000 0.942 57 G HN 0.524 nan 8.290 nan 0.000 0.506 58 I N -0.304 120.134 120.570 -0.221 0.000 2.396 58 I HA 0.452 4.626 4.170 0.008 0.000 0.289 58 I C 0.546 176.606 176.117 -0.095 0.000 1.056 58 I CA -0.324 60.797 61.300 -0.299 0.000 1.365 58 I CB 1.443 39.192 38.000 -0.418 0.000 1.407 58 I HN 0.030 nan 8.210 nan 0.000 0.509 59 V N 5.994 125.899 119.914 -0.015 0.000 2.876 59 V HA 0.775 4.900 4.120 0.008 0.000 0.312 59 V C 0.637 176.745 176.094 0.023 0.000 1.085 59 V CA 0.503 62.805 62.300 0.004 0.000 0.945 59 V CB 1.662 33.495 31.823 0.016 0.000 1.017 59 V HN 0.951 nan 8.190 nan 0.000 0.428 60 G N 4.202 113.011 108.800 0.014 0.000 2.225 60 G HA2 -0.176 3.789 3.960 0.008 0.000 0.254 60 G HA3 -0.176 3.789 3.960 0.008 0.000 0.254 60 G C -0.002 174.910 174.900 0.021 0.000 0.988 60 G CA 0.176 45.289 45.100 0.022 0.000 0.625 60 G HN 1.388 nan 8.290 nan 0.000 0.527 61 V N 3.630 123.551 119.914 0.011 0.000 2.333 61 V HA 0.483 4.608 4.120 0.008 0.000 0.274 61 V C -1.109 174.979 176.094 -0.010 0.000 1.028 61 V CA -1.484 60.820 62.300 0.007 0.000 0.851 61 V CB 1.269 33.095 31.823 0.006 0.000 1.000 61 V HN 0.293 nan 8.190 nan 0.000 0.456 62 P HA 0.185 nan 4.420 nan 0.000 0.269 62 P C -0.805 176.478 177.300 -0.028 0.000 1.209 62 P CA 0.032 63.124 63.100 -0.013 0.000 0.776 62 P CB 1.301 33.001 31.700 -0.000 0.000 0.876 63 V N 1.875 121.764 119.914 -0.042 0.000 2.483 63 V HA 0.617 4.742 4.120 0.008 0.000 0.297 63 V C 0.048 176.105 176.094 -0.062 0.000 1.027 63 V CA -0.598 61.665 62.300 -0.062 0.000 0.855 63 V CB 1.449 33.217 31.823 -0.092 0.000 0.995 63 V HN 0.853 nan 8.190 nan 0.000 0.424 64 A N 3.933 126.718 122.820 -0.059 0.000 2.371 64 A HA 0.949 5.274 4.320 0.008 0.000 0.311 64 A C -0.116 177.408 177.584 -0.100 0.000 1.068 64 A CA -0.368 51.630 52.037 -0.065 0.000 0.744 64 A CB 1.651 20.633 19.000 -0.030 0.000 1.239 64 A HN 1.291 nan 8.150 nan 0.000 0.435 65 A N 1.496 124.231 122.820 -0.141 0.000 2.328 65 A HA 0.674 4.999 4.320 0.008 0.000 0.284 65 A C 0.812 178.181 177.584 -0.358 0.000 1.160 65 A CA 0.308 52.231 52.037 -0.190 0.000 0.818 65 A CB 0.256 19.156 19.000 -0.167 0.000 1.087 65 A HN 1.606 nan 8.150 nan 0.000 0.504 66 G N 0.083 108.697 108.800 -0.310 0.000 3.075 66 G HA2 0.394 4.358 3.960 0.008 0.000 0.156 66 G HA3 0.394 4.358 3.960 0.008 0.000 0.156 66 G C -0.023 174.673 174.900 -0.339 0.000 1.403 66 G CA -0.225 44.620 45.100 -0.425 0.000 1.033 66 G HN 0.870 nan 8.290 nan 0.000 0.589 67 C N 0.556 119.877 119.300 0.035 0.000 2.653 67 C HA 0.381 4.845 4.460 0.008 0.000 0.421 67 C C 2.208 177.219 174.990 0.036 0.000 1.334 67 C CA 0.604 59.695 59.018 0.122 0.000 1.885 67 C CB 0.550 28.374 27.740 0.140 0.000 2.645 67 C HN 0.801 nan 8.230 nan 0.000 0.601 68 T N -0.762 113.818 114.554 0.044 0.000 3.065 68 T HA 0.145 4.499 4.350 0.008 0.000 0.252 68 T C 0.264 174.982 174.700 0.030 0.000 1.099 68 T CA 0.416 62.530 62.100 0.023 0.000 1.063 68 T CB 0.050 68.930 68.868 0.020 0.000 0.948 68 T HN 0.779 nan 8.240 nan 0.000 0.506 69 K N 1.268 121.691 120.400 0.038 0.000 2.508 69 K HA 0.602 4.927 4.320 0.008 0.000 0.260 69 K C -3.203 173.417 176.600 0.033 0.000 0.949 69 K CA -2.442 53.864 56.287 0.032 0.000 0.834 69 K CB 1.829 34.345 32.500 0.027 0.000 1.365 69 K HN -0.105 nan 8.250 nan 0.000 0.437 70 P HA 0.075 nan 4.420 nan 0.000 0.273 70 P C 0.440 177.750 177.300 0.017 0.000 1.250 70 P CA -0.603 62.510 63.100 0.021 0.000 0.793 70 P CB 0.446 32.150 31.700 0.005 0.000 1.011 71 L N 1.355 122.589 121.223 0.017 0.000 1.944 71 L HA -0.187 4.158 4.340 0.008 0.000 0.218 71 L C 2.110 178.980 176.870 0.001 0.000 1.075 71 L CA 2.213 57.061 54.840 0.014 0.000 0.767 71 L CB -1.253 40.817 42.059 0.018 0.000 0.890 71 L HN 0.202 nan 8.230 nan 0.000 0.434 72 V N -2.147 117.760 119.914 -0.012 0.000 3.013 72 V HA 0.144 4.269 4.120 0.008 0.000 0.238 72 V C 0.900 176.975 176.094 -0.032 0.000 1.161 72 V CA -0.212 62.075 62.300 -0.022 0.000 1.170 72 V CB 0.025 31.830 31.823 -0.030 0.000 0.917 72 V HN 0.241 nan 8.190 nan 0.000 0.478 73 R N 1.654 122.125 120.500 -0.048 0.000 2.643 73 R HA 0.297 4.642 4.340 0.008 0.000 0.270 73 R C 0.428 176.705 176.300 -0.039 0.000 1.061 73 R CA 0.342 56.403 56.100 -0.065 0.000 1.107 73 R CB -0.185 30.046 30.300 -0.116 0.000 0.999 73 R HN 0.362 nan 8.270 nan 0.000 0.460 74 G N 0.187 108.967 108.800 -0.033 0.000 2.539 74 G HA2 0.290 4.255 3.960 0.008 0.000 0.258 74 G HA3 0.290 4.255 3.960 0.008 0.000 0.258 74 G C -0.663 174.234 174.900 -0.005 0.000 1.202 74 G CA -0.549 44.544 45.100 -0.011 0.000 0.851 74 G HN 0.375 nan 8.290 nan 0.000 0.556 75 V N 0.505 120.428 119.914 0.014 0.000 2.472 75 V HA 0.741 4.865 4.120 0.008 0.000 0.290 75 V C 0.687 176.809 176.094 0.047 0.000 1.037 75 V CA -0.591 61.728 62.300 0.032 0.000 0.908 75 V CB 0.967 32.812 31.823 0.037 0.000 0.985 75 V HN 1.075 nan 8.190 nan 0.000 0.454 76 R N 3.636 124.178 120.500 0.071 0.000 2.408 76 R HA 0.432 4.777 4.340 0.008 0.000 0.308 76 R C 1.068 177.417 176.300 0.082 0.000 1.210 76 R CA 0.460 56.609 56.100 0.082 0.000 1.115 76 R CB -1.378 28.992 30.300 0.116 0.000 1.127 76 R HN 1.360 nan 8.270 nan 0.000 0.523 77 N N 1.672 120.409 118.700 0.063 0.000 2.182 77 N HA -0.027 4.717 4.740 0.008 0.000 0.192 77 N C 1.718 177.265 175.510 0.062 0.000 1.007 77 N CA 2.089 55.173 53.050 0.057 0.000 0.873 77 N CB -0.430 38.086 38.487 0.048 0.000 0.998 77 N HN 2.263 nan 8.380 nan 0.000 0.436 78 A N -1.889 120.971 122.820 0.068 0.000 2.089 78 A HA 0.229 4.554 4.320 0.008 0.000 0.265 78 A C 0.788 178.407 177.584 0.059 0.000 1.315 78 A CA 1.250 53.328 52.037 0.068 0.000 0.768 78 A CB -2.136 16.917 19.000 0.088 0.000 1.112 78 A HN 1.960 nan 8.150 nan 0.000 0.336 79 S N -0.434 115.299 115.700 0.056 0.000 2.462 79 S HA 0.793 5.268 4.470 0.008 0.000 0.294 79 S C 0.476 175.110 174.600 0.057 0.000 1.144 79 S CA 0.756 58.991 58.200 0.059 0.000 1.088 79 S CB 0.926 64.160 63.200 0.058 0.000 1.009 79 S HN 2.279 nan 8.310 nan 0.000 0.484 80 H N 0.079 119.189 119.070 0.066 0.000 3.722 80 H HA 0.573 5.133 4.556 0.008 0.000 0.277 80 H C 0.262 175.633 175.328 0.072 0.000 1.129 80 H CA 0.081 56.164 56.048 0.059 0.000 1.087 80 H CB -1.616 28.174 29.762 0.047 0.000 3.199 80 H HN 1.747 nan 8.280 nan 0.000 0.779 81 I N 1.467 122.099 120.570 0.104 0.000 2.671 81 I HA 0.522 4.697 4.170 0.008 0.000 0.285 81 I C 1.325 177.514 176.117 0.121 0.000 1.148 81 I CA 1.340 62.729 61.300 0.148 0.000 1.386 81 I CB -2.259 35.875 38.000 0.223 0.000 1.406 81 I HN 1.090 nan 8.210 nan 0.000 0.540 82 H N 4.419 123.546 119.070 0.094 0.000 2.419 82 H HA 0.072 4.633 4.556 0.008 0.000 0.297 82 H C 2.332 177.720 175.328 0.101 0.000 1.044 82 H CA 1.688 57.777 56.048 0.068 0.000 1.178 82 H CB -0.779 28.996 29.762 0.021 0.000 1.407 82 H HN 1.377 nan 8.280 nan 0.000 0.574 83 G N 0.335 109.233 108.800 0.164 0.000 3.279 83 G HA2 0.410 4.375 3.960 0.008 0.000 0.230 83 G HA3 0.410 4.375 3.960 0.008 0.000 0.230 83 G C 0.535 175.517 174.900 0.137 0.000 1.230 83 G CA 0.870 46.077 45.100 0.178 0.000 0.891 83 G HN 1.089 nan 8.290 nan 0.000 0.518 84 E N 0.018 120.297 120.200 0.131 0.000 2.259 84 E HA 0.504 4.858 4.350 0.008 0.000 0.281 84 E C 1.063 177.613 176.600 -0.084 0.000 1.037 84 E CA 0.008 56.383 56.400 -0.041 0.000 0.854 84 E CB 0.522 30.276 29.700 0.090 0.000 1.051 84 E HN 0.359 nan 8.360 nan 0.000 0.409 85 T N -0.509 113.931 114.554 -0.191 0.000 3.556 85 T HA 0.429 4.784 4.350 0.008 0.000 0.204 85 T C 1.864 176.392 174.700 -0.286 0.000 0.896 85 T CA 0.930 62.919 62.100 -0.186 0.000 1.380 85 T CB -0.211 68.534 68.868 -0.205 0.000 1.584 85 T HN 0.636 nan 8.240 nan 0.000 0.411 86 G N 0.880 109.376 108.800 -0.508 0.000 2.618 86 G HA2 0.431 4.395 3.960 0.008 0.000 0.222 86 G HA3 0.431 4.395 3.960 0.008 0.000 0.222 86 G C 0.213 174.853 174.900 -0.434 0.000 1.520 86 G CA -0.259 44.215 45.100 -1.043 0.000 0.930 86 G HN 0.533 nan 8.290 nan 0.000 0.547 87 M N 1.130 120.559 119.600 -0.285 0.000 2.043 87 M HA 0.482 4.967 4.480 0.008 0.000 0.322 87 M C 0.687 176.815 176.300 -0.287 0.000 0.962 87 M CA 0.583 55.847 55.300 -0.060 0.000 0.927 87 M CB 0.901 33.582 32.600 0.134 0.000 1.466 87 M HN 0.849 nan 8.290 nan 0.000 0.412 88 G N 4.259 112.759 108.800 -0.501 0.000 2.556 88 G HA2 -0.397 3.568 3.960 0.008 0.000 0.283 88 G HA3 -0.397 3.568 3.960 0.008 0.000 0.283 88 G C 0.010 174.144 174.900 -1.276 0.000 1.177 88 G CA 0.668 44.872 45.100 -1.493 0.000 0.978 88 G HN 0.922 nan 8.290 nan 0.000 0.554 89 N N -0.041 118.018 118.700 -1.070 0.000 2.336 89 N HA 0.305 5.049 4.740 0.008 0.000 0.189 89 N C 0.599 175.917 175.510 -0.321 0.000 1.113 89 N CA 0.754 53.477 53.050 -0.546 0.000 0.858 89 N CB 0.375 38.673 38.487 -0.314 0.000 0.970 89 N HN 0.602 nan 8.380 nan 0.000 0.471 90 V N 1.382 121.109 119.914 -0.311 0.000 2.583 90 V HA 0.294 4.419 4.120 0.008 0.000 0.287 90 V C 0.388 176.372 176.094 -0.184 0.000 1.051 90 V CA -0.679 61.533 62.300 -0.146 0.000 1.010 90 V CB 1.136 32.954 31.823 -0.008 0.000 0.988 90 V HN 0.385 nan 8.190 nan 0.000 0.478 91 S N 3.867 119.491 115.700 -0.127 0.000 2.651 91 S HA 0.669 5.143 4.470 0.008 0.000 0.291 91 S C -0.796 173.755 174.600 -0.082 0.000 1.141 91 S CA -0.767 57.320 58.200 -0.189 0.000 1.027 91 S CB 0.787 63.920 63.200 -0.112 0.000 1.043 91 S HN 0.459 nan 8.310 nan 0.000 0.530 92 Y N 1.763 122.068 120.300 0.008 0.000 2.346 92 Y HA 0.353 4.907 4.550 0.007 0.000 0.330 92 Y C -1.520 174.275 175.900 -0.175 0.000 1.178 92 Y CA -1.851 56.217 58.100 -0.053 0.000 1.331 92 Y CB 0.366 38.800 38.460 -0.044 0.000 1.253 92 Y HN 0.490 nan 8.280 nan 0.000 0.529 93 P HA 0.075 nan 4.420 nan 0.000 0.274 93 P C -2.101 175.046 177.300 -0.255 0.000 1.246 93 P CA -1.450 61.546 63.100 -0.174 0.000 0.795 93 P CB 0.577 32.161 31.700 -0.193 0.000 1.006 94 P HA -0.093 nan 4.420 nan 0.000 0.216 94 P C 0.257 177.441 177.300 -0.193 0.000 1.150 94 P CA 1.591 64.611 63.100 -0.134 0.000 0.843 94 P CB 0.374 32.028 31.700 -0.078 0.000 0.787 95 E N -2.127 117.938 120.200 -0.225 0.000 2.343 95 E HA 0.531 4.886 4.350 0.008 0.000 0.270 95 E C -1.233 175.197 176.600 -0.282 0.000 0.895 95 E CA -0.728 55.554 56.400 -0.197 0.000 0.767 95 E CB 1.580 31.236 29.700 -0.075 0.000 1.248 95 E HN -0.158 nan 8.360 nan 0.000 0.440 96 F N 1.863 121.797 119.950 -0.026 0.000 2.421 96 F HA 0.323 4.854 4.527 0.007 0.000 0.337 96 F C 1.396 177.179 175.800 -0.028 0.000 1.105 96 F CA -0.403 57.577 58.000 -0.034 0.000 1.049 96 F CB 1.398 40.361 39.000 -0.060 0.000 1.139 96 F HN 0.411 nan 8.300 nan 0.000 0.479 97 K N 0.499 121.015 120.400 0.193 0.000 1.984 97 K HA -0.074 4.251 4.320 0.008 0.000 0.209 97 K C 0.795 177.442 176.600 0.077 0.000 1.046 97 K CA 1.282 57.626 56.287 0.094 0.000 0.934 97 K CB -0.137 32.400 32.500 0.062 0.000 0.717 97 K HN 0.723 nan 8.250 nan 0.000 0.438 98 T N 1.198 115.792 114.554 0.067 0.000 2.870 98 T HA 0.107 4.462 4.350 0.008 0.000 0.300 98 T C -0.106 174.592 174.700 -0.003 0.000 0.989 98 T CA -0.552 61.551 62.100 0.005 0.000 1.139 98 T CB 0.752 69.592 68.868 -0.047 0.000 0.920 98 T HN -0.064 nan 8.240 nan 0.000 0.537 99 K N 2.061 122.456 120.400 -0.010 0.000 2.132 99 K HA 0.469 4.793 4.320 0.008 0.000 0.241 99 K C -0.507 176.066 176.600 -0.044 0.000 1.000 99 K CA -1.044 55.235 56.287 -0.013 0.000 0.911 99 K CB 1.183 33.684 32.500 0.001 0.000 1.093 99 K HN 0.432 nan 8.250 nan 0.000 0.460 100 L N 1.888 123.084 121.223 -0.046 0.000 2.292 100 L HA 0.130 4.475 4.340 0.008 0.000 0.284 100 L C 0.190 177.038 176.870 -0.036 0.000 1.065 100 L CA 0.073 54.878 54.840 -0.059 0.000 0.806 100 L CB 0.785 42.804 42.059 -0.068 0.000 1.175 100 L HN 0.506 nan 8.230 nan 0.000 0.431 101 D N 2.635 123.014 120.400 -0.035 0.000 2.443 101 D HA -0.005 4.639 4.640 0.008 0.000 0.239 101 D C 0.962 177.254 176.300 -0.012 0.000 1.136 101 D CA 0.704 54.694 54.000 -0.017 0.000 0.879 101 D CB 1.722 42.515 40.800 -0.012 0.000 1.195 101 D HN 0.789 nan 8.370 nan 0.000 0.443 102 G N 4.018 112.818 108.800 -0.000 0.000 2.471 102 G HA2 -0.158 3.807 3.960 0.008 0.000 0.219 102 G HA3 -0.158 3.807 3.960 0.008 0.000 0.219 102 G C 0.903 175.813 174.900 0.018 0.000 1.125 102 G CA 0.323 45.426 45.100 0.006 0.000 0.775 102 G HN 0.552 nan 8.290 nan 0.000 0.548 103 R N -0.130 120.386 120.500 0.026 0.000 2.573 103 R HA 0.279 4.623 4.340 0.008 0.000 0.272 103 R C -0.656 175.691 176.300 0.079 0.000 1.009 103 R CA -0.920 55.213 56.100 0.054 0.000 1.059 103 R CB 0.478 30.810 30.300 0.053 0.000 1.112 103 R HN 0.123 nan 8.270 nan 0.000 0.517 104 H N 1.087 120.157 119.070 -0.001 0.000 2.848 104 H HA 0.045 4.604 4.556 0.005 0.000 0.341 104 H C 0.981 176.309 175.328 -0.001 0.000 1.060 104 H CA 0.849 56.896 56.048 -0.002 0.000 1.444 104 H CB 1.395 31.157 29.762 0.001 0.000 1.446 104 H HN 0.748 nan 8.280 nan 0.000 0.583 105 A N 5.230 128.111 122.820 0.101 0.000 1.929 105 A HA -0.228 4.096 4.320 0.008 0.000 0.221 105 A C 2.703 180.428 177.584 0.234 0.000 1.211 105 A CA 2.255 54.369 52.037 0.128 0.000 0.657 105 A CB -0.986 18.021 19.000 0.011 0.000 0.827 105 A HN 0.583 nan 8.150 nan 0.000 0.462 106 V N -0.507 119.669 119.914 0.436 0.000 2.287 106 V HA -0.317 3.808 4.120 0.008 0.000 0.248 106 V C 2.765 178.899 176.094 0.066 0.000 1.053 106 V CA 2.562 64.943 62.300 0.136 0.000 1.027 106 V CB -0.747 31.029 31.823 -0.079 0.000 0.646 106 V HN 0.723 nan 8.190 nan 0.000 0.447 107 Q N -0.329 119.507 119.800 0.061 0.000 2.050 107 Q HA -0.207 4.138 4.340 0.008 0.000 0.202 107 Q C 1.996 178.026 176.000 0.050 0.000 0.980 107 Q CA 1.967 57.792 55.803 0.037 0.000 0.840 107 Q CB -0.763 27.999 28.738 0.040 0.000 0.898 107 Q HN 0.516 nan 8.270 nan 0.000 0.424 108 L N 0.015 121.278 121.223 0.066 0.000 2.013 108 L HA -0.173 4.172 4.340 0.008 0.000 0.212 108 L C 2.074 178.969 176.870 0.041 0.000 1.073 108 L CA 1.805 56.674 54.840 0.049 0.000 0.753 108 L CB -0.673 41.412 42.059 0.043 0.000 0.890 108 L HN 0.387 nan 8.230 nan 0.000 0.432 109 I N -0.892 119.705 120.570 0.046 0.000 2.142 109 I HA -0.349 3.826 4.170 0.008 0.000 0.240 109 I C 2.461 178.602 176.117 0.040 0.000 1.078 109 I CA 1.846 63.169 61.300 0.038 0.000 1.343 109 I CB -0.390 37.639 38.000 0.049 0.000 1.046 109 I HN 0.250 nan 8.210 nan 0.000 0.405 110 I N 0.627 121.222 120.570 0.040 0.000 2.208 110 I HA -0.315 3.859 4.170 0.008 0.000 0.245 110 I C 2.142 178.283 176.117 0.039 0.000 1.097 110 I CA 1.344 62.666 61.300 0.036 0.000 1.363 110 I CB -0.526 37.487 38.000 0.022 0.000 1.051 110 I HN 0.251 nan 8.210 nan 0.000 0.413 111 D N 0.939 121.363 120.400 0.041 0.000 2.078 111 D HA -0.143 4.501 4.640 0.008 0.000 0.193 111 D C 2.387 178.730 176.300 0.073 0.000 0.990 111 D CA 1.264 55.294 54.000 0.049 0.000 0.827 111 D CB -0.435 40.393 40.800 0.046 0.000 0.975 111 D HN 0.217 nan 8.370 nan 0.000 0.451 112 L N 0.806 122.070 121.223 0.068 0.000 1.997 112 L HA -0.219 4.125 4.340 0.008 0.000 0.216 112 L C 2.553 179.477 176.870 0.090 0.000 1.074 112 L CA 0.949 55.836 54.840 0.078 0.000 0.763 112 L CB -0.536 41.509 42.059 -0.023 0.000 0.890 112 L HN 0.120 nan 8.230 nan 0.000 0.434 113 I N -0.733 119.863 120.570 0.043 0.000 2.163 113 I HA -0.306 3.868 4.170 0.008 0.000 0.243 113 I C 2.532 178.699 176.117 0.084 0.000 1.085 113 I CA 1.588 62.919 61.300 0.051 0.000 1.347 113 I CB -0.724 37.307 38.000 0.052 0.000 1.044 113 I HN 0.368 nan 8.210 nan 0.000 0.408 114 M N 0.074 119.718 119.600 0.075 0.000 2.476 114 M HA -0.048 4.436 4.480 0.008 0.000 0.262 114 M C 2.315 178.660 176.300 0.074 0.000 1.079 114 M CA 0.982 56.319 55.300 0.063 0.000 1.104 114 M CB -1.191 31.434 32.600 0.043 0.000 1.409 114 M HN 0.128 nan 8.290 nan 0.000 0.467 115 S N -1.152 114.620 115.700 0.119 0.000 2.356 115 S HA 0.006 4.480 4.470 0.008 0.000 0.219 115 S C 0.700 175.345 174.600 0.075 0.000 1.036 115 S CA 0.407 58.667 58.200 0.099 0.000 0.965 115 S CB -0.148 63.132 63.200 0.132 0.000 0.864 115 S HN 0.420 nan 8.310 nan 0.000 0.471 116 H N 1.895 120.974 119.070 0.014 0.000 2.639 116 H HA 0.306 4.867 4.556 0.008 0.000 0.373 116 H C 0.479 175.815 175.328 0.013 0.000 1.372 116 H CA -0.014 56.042 56.048 0.013 0.000 1.448 116 H CB 0.226 29.997 29.762 0.014 0.000 1.544 116 H HN 0.294 nan 8.280 nan 0.000 0.615 117 E N 1.493 121.769 120.200 0.126 0.000 2.373 117 E HA 0.165 4.520 4.350 0.008 0.000 0.263 117 E C -2.232 174.415 176.600 0.078 0.000 1.073 117 E CA -1.762 54.681 56.400 0.073 0.000 0.894 117 E CB -0.043 29.686 29.700 0.047 0.000 1.008 117 E HN 0.407 nan 8.360 nan 0.000 0.420 118 P HA -0.115 nan 4.420 nan 0.000 0.267 118 P C -0.821 176.507 177.300 0.046 0.000 1.201 118 P CA 0.158 63.288 63.100 0.049 0.000 0.775 118 P CB 0.332 32.054 31.700 0.037 0.000 0.854 119 K N -0.002 120.425 120.400 0.046 0.000 3.278 119 K HA -0.165 4.160 4.320 0.008 0.000 0.270 119 K C 0.482 177.101 176.600 0.032 0.000 0.955 119 K CA 0.903 57.212 56.287 0.038 0.000 0.723 119 K CB -2.889 29.630 32.500 0.033 0.000 1.382 119 K HN 0.507 nan 8.250 nan 0.000 0.461 120 T N -0.880 113.694 114.554 0.034 0.000 3.075 120 T HA 0.284 4.639 4.350 0.008 0.000 0.251 120 T C 0.921 175.622 174.700 0.001 0.000 0.979 120 T CA -0.032 62.087 62.100 0.031 0.000 1.033 120 T CB 0.427 69.336 68.868 0.068 0.000 1.104 120 T HN 0.236 nan 8.240 nan 0.000 0.473 121 I N 2.321 122.882 120.570 -0.016 0.000 2.396 121 I HA 0.288 4.462 4.170 0.008 0.000 0.292 121 I C -0.305 175.788 176.117 -0.041 0.000 0.999 121 I CA -0.120 61.149 61.300 -0.053 0.000 1.310 121 I CB 1.569 39.516 38.000 -0.089 0.000 1.404 121 I HN -0.014 nan 8.210 nan 0.000 0.496 122 T N 7.169 121.692 114.554 -0.052 0.000 2.772 122 T HA 0.456 4.811 4.350 0.008 0.000 0.288 122 T C -0.095 174.556 174.700 -0.083 0.000 0.994 122 T CA -0.521 61.542 62.100 -0.062 0.000 0.951 122 T CB 0.614 69.459 68.868 -0.040 0.000 0.933 122 T HN 0.272 nan 8.240 nan 0.000 0.447 123 L N 3.613 124.759 121.223 -0.130 0.000 2.331 123 L HA 0.450 4.794 4.340 0.008 0.000 0.278 123 L C -0.252 176.531 176.870 -0.145 0.000 1.106 123 L CA -0.571 54.183 54.840 -0.142 0.000 0.824 123 L CB 0.951 42.885 42.059 -0.209 0.000 1.142 123 L HN 0.380 nan 8.230 nan 0.000 0.443 124 V N 4.628 124.485 119.914 -0.096 0.000 2.315 124 V HA 0.252 4.376 4.120 0.008 0.000 0.265 124 V C -2.310 173.747 176.094 -0.061 0.000 1.019 124 V CA -1.420 60.834 62.300 -0.076 0.000 0.824 124 V CB 1.052 32.853 31.823 -0.036 0.000 1.072 124 V HN 0.594 nan 8.190 nan 0.000 0.448 125 P HA 0.377 nan 4.420 nan 0.000 0.285 125 P C 0.537 177.821 177.300 -0.027 0.000 1.259 125 P CA -0.085 62.987 63.100 -0.046 0.000 0.794 125 P CB 1.175 32.843 31.700 -0.053 0.000 0.940 126 T N -0.944 113.604 114.554 -0.010 0.000 3.275 126 T HA 0.542 4.897 4.350 0.008 0.000 0.298 126 T C 0.522 175.228 174.700 0.010 0.000 0.988 126 T CA -0.273 61.829 62.100 0.002 0.000 0.936 126 T CB -0.333 68.537 68.868 0.003 0.000 1.159 126 T HN 0.437 nan 8.240 nan 0.000 0.519 127 G N 0.069 108.878 108.800 0.015 0.000 3.166 127 G HA2 0.687 4.652 3.960 0.008 0.000 0.267 127 G HA3 0.687 4.652 3.960 0.008 0.000 0.267 127 G C 0.119 175.047 174.900 0.047 0.000 1.256 127 G CA -0.333 44.783 45.100 0.027 0.000 0.859 127 G HN 0.439 nan 8.290 nan 0.000 0.590 128 G N -1.257 107.577 108.800 0.057 0.000 2.664 128 G HA2 0.394 4.359 3.960 0.008 0.000 0.242 128 G HA3 0.394 4.359 3.960 0.008 0.000 0.242 128 G C 0.516 175.454 174.900 0.063 0.000 1.225 128 G CA -0.460 44.683 45.100 0.071 0.000 0.849 128 G HN 0.471 nan 8.290 nan 0.000 0.581 129 L N 0.811 122.080 121.223 0.078 0.000 2.667 129 L HA 0.091 4.436 4.340 0.008 0.000 0.232 129 L C 2.870 179.788 176.870 0.080 0.000 1.138 129 L CA 0.667 55.552 54.840 0.075 0.000 0.921 129 L CB -0.059 42.057 42.059 0.096 0.000 1.180 129 L HN 0.791 nan 8.230 nan 0.000 0.487 130 T N -0.848 113.750 114.554 0.073 0.000 2.737 130 T HA -0.235 4.120 4.350 0.008 0.000 0.269 130 T C 1.711 176.457 174.700 0.077 0.000 1.040 130 T CA 2.189 64.331 62.100 0.071 0.000 1.142 130 T CB -0.095 68.809 68.868 0.061 0.000 0.861 130 T HN 0.273 nan 8.240 nan 0.000 0.456 131 N N 0.963 119.711 118.700 0.079 0.000 2.084 131 N HA 0.003 4.748 4.740 0.008 0.000 0.190 131 N C 1.878 177.441 175.510 0.088 0.000 1.030 131 N CA 1.364 54.470 53.050 0.093 0.000 0.849 131 N CB -0.398 38.137 38.487 0.081 0.000 1.012 131 N HN 0.376 nan 8.380 nan 0.000 0.423 132 I N 1.025 121.647 120.570 0.086 0.000 2.179 132 I HA -0.135 4.039 4.170 0.008 0.000 0.242 132 I C 2.263 178.463 176.117 0.138 0.000 1.088 132 I CA 0.770 62.141 61.300 0.118 0.000 1.357 132 I CB -1.735 36.331 38.000 0.110 0.000 1.051 132 I HN 0.021 nan 8.210 nan 0.000 0.409 133 A N 0.951 123.843 122.820 0.119 0.000 1.917 133 A HA -0.238 4.087 4.320 0.008 0.000 0.219 133 A C 2.364 179.983 177.584 0.058 0.000 1.182 133 A CA 1.826 53.922 52.037 0.099 0.000 0.633 133 A CB -0.518 18.538 19.000 0.092 0.000 0.819 133 A HN 0.292 nan 8.150 nan 0.000 0.448 134 M N -0.653 118.977 119.600 0.049 0.000 2.065 134 M HA -0.169 4.316 4.480 0.008 0.000 0.259 134 M C 2.631 178.935 176.300 0.007 0.000 1.069 134 M CA 1.781 57.091 55.300 0.018 0.000 1.110 134 M CB -1.555 31.049 32.600 0.008 0.000 1.328 134 M HN 0.498 nan 8.290 nan 0.000 0.405 135 A N 0.100 122.937 122.820 0.028 0.000 1.917 135 A HA -0.138 4.186 4.320 0.008 0.000 0.219 135 A C 2.425 180.014 177.584 0.008 0.000 1.182 135 A CA 2.199 54.252 52.037 0.026 0.000 0.633 135 A CB -1.164 17.874 19.000 0.064 0.000 0.819 135 A HN 0.323 nan 8.150 nan 0.000 0.448 136 V N 0.023 119.942 119.914 0.008 0.000 2.287 136 V HA -0.251 3.873 4.120 0.008 0.000 0.248 136 V C 2.744 178.789 176.094 -0.082 0.000 1.053 136 V CA 2.176 64.430 62.300 -0.076 0.000 1.027 136 V CB -0.772 30.976 31.823 -0.125 0.000 0.646 136 V HN 0.470 nan 8.190 nan 0.000 0.447 137 R N -0.765 119.706 120.500 -0.048 0.000 2.115 137 R HA 0.006 4.351 4.340 0.008 0.000 0.226 137 R C 2.061 178.337 176.300 -0.040 0.000 1.100 137 R CA 0.986 57.059 56.100 -0.044 0.000 0.980 137 R CB -0.856 29.429 30.300 -0.025 0.000 0.875 137 R HN 0.409 nan 8.270 nan 0.000 0.445 138 L N 0.841 122.043 121.223 -0.035 0.000 2.095 138 L HA -0.018 4.327 4.340 0.008 0.000 0.204 138 L C 0.369 177.220 176.870 -0.032 0.000 1.080 138 L CA 1.526 56.346 54.840 -0.034 0.000 0.759 138 L CB 0.058 42.096 42.059 -0.036 0.000 0.914 138 L HN -0.072 nan 8.230 nan 0.000 0.439 139 E N -1.158 119.023 120.200 -0.032 0.000 2.795 139 E HA 0.265 4.620 4.350 0.008 0.000 0.226 139 E C -2.056 174.515 176.600 -0.047 0.000 1.088 139 E CA -2.830 53.552 56.400 -0.029 0.000 0.812 139 E CB 0.859 30.552 29.700 -0.012 0.000 1.328 139 E HN 0.044 nan 8.360 nan 0.000 0.410 140 P HA -0.169 nan 4.420 nan 0.000 0.216 140 P C 0.853 178.099 177.300 -0.090 0.000 1.150 140 P CA 1.078 64.120 63.100 -0.096 0.000 0.843 140 P CB 0.234 31.884 31.700 -0.083 0.000 0.787 141 R N -0.158 120.311 120.500 -0.052 0.000 2.261 141 R HA -0.125 4.220 4.340 0.008 0.000 0.236 141 R C 2.312 178.600 176.300 -0.020 0.000 1.141 141 R CA 1.402 57.482 56.100 -0.034 0.000 1.001 141 R CB -1.226 29.065 30.300 -0.015 0.000 0.866 141 R HN 0.400 nan 8.270 nan 0.000 0.468 142 I N -1.570 118.989 120.570 -0.018 0.000 2.353 142 I HA -0.151 4.024 4.170 0.008 0.000 0.248 142 I C 2.339 178.490 176.117 0.056 0.000 1.119 142 I CA 1.130 62.449 61.300 0.030 0.000 1.417 142 I CB -0.579 37.456 38.000 0.059 0.000 1.078 142 I HN -0.076 nan 8.210 nan 0.000 0.421 143 V N 1.536 121.403 119.914 -0.079 0.000 2.568 143 V HA -0.252 3.872 4.120 0.008 0.000 0.253 143 V C 1.909 178.034 176.094 0.053 0.000 1.072 143 V CA 2.503 64.724 62.300 -0.131 0.000 1.084 143 V CB -0.814 30.569 31.823 -0.735 0.000 0.676 143 V HN 0.457 nan 8.190 nan 0.000 0.469 144 D N 0.221 120.626 120.400 0.008 0.000 2.213 144 D HA -0.002 4.643 4.640 0.008 0.000 0.205 144 D C 2.381 178.720 176.300 0.066 0.000 0.961 144 D CA 0.999 55.019 54.000 0.033 0.000 0.853 144 D CB -0.174 40.627 40.800 0.001 0.000 0.967 144 D HN 0.539 nan 8.370 nan 0.000 0.496 145 R N 0.369 120.910 120.500 0.069 0.000 2.236 145 R HA 0.067 4.412 4.340 0.008 0.000 0.208 145 R C 0.526 176.880 176.300 0.089 0.000 1.036 145 R CA 0.101 56.244 56.100 0.070 0.000 1.001 145 R CB 0.240 30.578 30.300 0.062 0.000 0.896 145 R HN 0.001 nan 8.270 nan 0.000 0.464 146 V N 2.604 122.601 119.914 0.139 0.000 2.555 146 V HA -0.042 4.082 4.120 0.008 0.000 0.286 146 V C 1.418 177.563 176.094 0.084 0.000 1.044 146 V CA -0.024 62.351 62.300 0.125 0.000 1.026 146 V CB 1.463 33.414 31.823 0.214 0.000 0.981 146 V HN 0.122 nan 8.190 nan 0.000 0.480 147 K N 4.672 125.091 120.400 0.033 0.000 2.002 147 K HA -0.121 4.204 4.320 0.008 0.000 0.209 147 K C 0.594 177.197 176.600 0.004 0.000 1.048 147 K CA 2.089 58.387 56.287 0.019 0.000 0.930 147 K CB 0.128 32.630 32.500 0.002 0.000 0.714 147 K HN 0.946 nan 8.250 nan 0.000 0.438 148 E N -2.798 117.372 120.200 -0.049 0.000 2.429 148 E HA 0.347 4.701 4.350 0.008 0.000 0.277 148 E C -1.564 174.881 176.600 -0.258 0.000 1.130 148 E CA -1.151 55.178 56.400 -0.119 0.000 0.875 148 E CB 1.077 30.741 29.700 -0.059 0.000 1.443 148 E HN -0.167 nan 8.360 nan 0.000 0.444 149 V N 1.092 120.772 119.914 -0.391 0.000 2.487 149 V HA 0.487 4.611 4.120 0.008 0.000 0.298 149 V C -0.955 174.941 176.094 -0.330 0.000 1.028 149 V CA -0.696 61.312 62.300 -0.486 0.000 0.860 149 V CB 1.635 32.920 31.823 -0.896 0.000 0.991 149 V HN 0.536 nan 8.190 nan 0.000 0.427 150 V N 6.753 126.528 119.914 -0.231 0.000 2.409 150 V HA 0.560 4.685 4.120 0.008 0.000 0.290 150 V C -0.558 175.445 176.094 -0.152 0.000 1.017 150 V CA -0.526 61.670 62.300 -0.173 0.000 0.841 150 V CB 1.388 33.184 31.823 -0.045 0.000 1.003 150 V HN 0.763 nan 8.190 nan 0.000 0.426 151 L N 2.473 123.600 121.223 -0.160 0.000 2.370 151 L HA 0.813 5.157 4.340 0.008 0.000 0.266 151 L C -0.570 176.269 176.870 -0.052 0.000 1.002 151 L CA -0.737 54.041 54.840 -0.104 0.000 0.818 151 L CB 1.923 43.908 42.059 -0.123 0.000 1.325 151 L HN 0.517 nan 8.230 nan 0.000 0.418 152 M N 2.561 122.150 119.600 -0.018 0.000 2.080 152 M HA 0.776 5.260 4.480 0.008 0.000 0.350 152 M C -0.214 176.103 176.300 0.027 0.000 1.173 152 M CA 0.167 55.471 55.300 0.006 0.000 1.052 152 M CB -0.026 32.588 32.600 0.022 0.000 1.577 152 M HN 1.078 nan 8.290 nan 0.000 0.455 153 G N 2.309 111.133 108.800 0.040 0.000 2.328 153 G HA2 0.501 4.465 3.960 0.008 0.000 0.299 153 G HA3 0.501 4.465 3.960 0.008 0.000 0.299 153 G C -0.608 174.336 174.900 0.073 0.000 1.435 153 G CA 0.334 45.471 45.100 0.062 0.000 0.865 153 G HN 1.256 nan 8.290 nan 0.000 0.601 154 G N -1.368 107.464 108.800 0.053 0.000 2.741 154 G HA2 0.571 4.536 3.960 0.008 0.000 0.222 154 G HA3 0.571 4.536 3.960 0.008 0.000 0.222 154 G C 0.547 175.433 174.900 -0.023 0.000 1.364 154 G CA 0.862 45.976 45.100 0.022 0.000 0.866 154 G HN 2.871 nan 8.290 nan 0.000 0.555 155 G N -2.506 106.276 108.800 -0.029 0.000 2.174 155 G HA2 0.627 4.592 3.960 0.008 0.000 0.312 155 G HA3 0.627 4.592 3.960 0.008 0.000 0.312 155 G C -0.074 174.804 174.900 -0.037 0.000 1.663 155 G CA 0.339 45.376 45.100 -0.105 0.000 0.920 155 G HN 2.026 nan 8.290 nan 0.000 0.664 156 Y N -0.563 119.739 120.300 0.003 0.000 2.365 156 Y HA 0.289 4.844 4.550 0.008 0.000 0.293 156 Y C 1.575 177.609 175.900 0.223 0.000 1.119 156 Y CA 1.339 59.478 58.100 0.066 0.000 1.203 156 Y CB 0.238 38.742 38.460 0.074 0.000 1.026 156 Y HN 0.612 nan 8.280 nan 0.000 0.549 157 H N -0.308 118.598 119.070 -0.274 0.000 2.916 157 H HA 0.375 4.936 4.556 0.008 0.000 0.262 157 H C -0.529 174.682 175.328 -0.194 0.000 1.178 157 H CA -0.079 55.880 56.048 -0.148 0.000 1.090 157 H CB 0.808 30.491 29.762 -0.130 0.000 1.657 157 H HN 0.184 nan 8.280 nan 0.000 0.601 158 T N -0.303 114.170 114.554 -0.134 0.000 2.896 158 T HA 0.633 4.987 4.350 0.008 0.000 0.297 158 T C 0.144 174.761 174.700 -0.139 0.000 1.108 158 T CA -0.816 61.192 62.100 -0.154 0.000 1.004 158 T CB 2.588 71.286 68.868 -0.283 0.000 1.159 158 T HN 0.297 nan 8.240 nan 0.000 0.499 159 G N 0.240 108.971 108.800 -0.116 0.000 2.677 159 G HA2 0.558 4.522 3.960 0.008 0.000 0.291 159 G HA3 0.558 4.522 3.960 0.008 0.000 0.291 159 G C -0.366 174.474 174.900 -0.101 0.000 1.435 159 G CA -0.833 44.191 45.100 -0.125 0.000 0.826 159 G HN 0.687 nan 8.290 nan 0.000 0.491 160 N N -1.383 117.226 118.700 -0.153 0.000 2.441 160 N HA 0.131 4.876 4.740 0.008 0.000 0.257 160 N C 1.890 177.208 175.510 -0.320 0.000 1.058 160 N CA 1.208 54.208 53.050 -0.083 0.000 0.853 160 N CB -0.178 38.395 38.487 0.143 0.000 1.694 160 N HN 0.671 nan 8.380 nan 0.000 0.542 161 A N 0.194 122.507 122.820 -0.846 0.000 2.121 161 A HA 0.260 4.585 4.320 0.008 0.000 0.218 161 A C 1.043 178.083 177.584 -0.908 0.000 1.154 161 A CA 1.297 52.508 52.037 -1.376 0.000 0.679 161 A CB -0.498 17.349 19.000 -1.923 0.000 0.795 161 A HN 0.688 nan 8.150 nan 0.000 0.458 162 S N -3.420 111.911 115.700 -0.615 0.000 2.615 162 S HA 0.517 4.992 4.470 0.008 0.000 0.269 162 S C -2.749 171.708 174.600 -0.239 0.000 1.161 162 S CA -0.612 57.338 58.200 -0.417 0.000 0.817 162 S CB 1.016 63.951 63.200 -0.442 0.000 1.131 162 S HN -0.119 nan 8.310 nan 0.000 0.467 163 P HA -0.045 nan 4.420 nan 0.000 0.217 163 P C 1.173 178.419 177.300 -0.091 0.000 1.148 163 P CA 1.834 64.874 63.100 -0.099 0.000 0.828 163 P CB -0.157 31.500 31.700 -0.070 0.000 0.783 164 V N -6.775 113.080 119.914 -0.097 0.000 3.398 164 V HA 0.691 4.815 4.120 0.008 0.000 0.298 164 V C 0.389 176.436 176.094 -0.077 0.000 1.496 164 V CA -0.143 62.117 62.300 -0.067 0.000 1.044 164 V CB -0.178 31.627 31.823 -0.029 0.000 0.880 164 V HN -0.015 nan 8.190 nan 0.000 0.443 165 A N 0.321 123.057 122.820 -0.140 0.000 2.386 165 A HA 0.785 5.110 4.320 0.008 0.000 0.311 165 A C -0.571 176.883 177.584 -0.217 0.000 1.068 165 A CA -0.495 51.466 52.037 -0.127 0.000 0.743 165 A CB 1.866 20.843 19.000 -0.040 0.000 1.258 165 A HN 0.267 nan 8.150 nan 0.000 0.429 166 E N 1.766 121.894 120.200 -0.120 0.000 2.242 166 E HA 0.373 4.728 4.350 0.008 0.000 0.275 166 E C -0.094 176.478 176.600 -0.047 0.000 1.002 166 E CA -0.526 55.813 56.400 -0.102 0.000 0.841 166 E CB 0.642 30.325 29.700 -0.028 0.000 1.109 166 E HN 0.518 nan 8.360 nan 0.000 0.394 167 F N 2.817 122.761 119.950 -0.010 0.000 2.027 167 F HA -0.334 4.196 4.527 0.006 0.000 0.297 167 F C 2.090 177.948 175.800 0.097 0.000 1.129 167 F CA 1.981 60.014 58.000 0.057 0.000 1.195 167 F CB -0.567 38.434 39.000 0.002 0.000 0.960 167 F HN 0.500 nan 8.300 nan 0.000 0.485 168 N N 0.289 119.141 118.700 0.253 0.000 2.133 168 N HA -0.179 4.566 4.740 0.008 0.000 0.193 168 N C 1.860 177.462 175.510 0.153 0.000 1.012 168 N CA 1.713 54.862 53.050 0.165 0.000 0.871 168 N CB -0.825 37.729 38.487 0.111 0.000 1.011 168 N HN 0.159 nan 8.380 nan 0.000 0.435 169 V N 0.033 120.036 119.914 0.149 0.000 2.446 169 V HA -0.064 4.061 4.120 0.008 0.000 0.244 169 V C 1.877 178.051 176.094 0.132 0.000 1.039 169 V CA 0.728 63.108 62.300 0.133 0.000 1.045 169 V CB -0.629 31.255 31.823 0.101 0.000 0.681 169 V HN 0.121 nan 8.190 nan 0.000 0.459 170 F N 0.329 120.265 119.950 -0.023 0.000 2.161 170 F HA -0.186 4.346 4.527 0.009 0.000 0.300 170 F C 2.212 178.005 175.800 -0.011 0.000 1.089 170 F CA 1.403 59.370 58.000 -0.055 0.000 1.282 170 F CB -0.145 38.761 39.000 -0.157 0.000 1.010 170 F HN 0.038 nan 8.300 nan 0.000 0.485 171 I N 0.155 120.807 120.570 0.137 0.000 2.208 171 I HA -0.235 3.940 4.170 0.008 0.000 0.245 171 I C 0.242 176.337 176.117 -0.037 0.000 1.097 171 I CA 1.965 63.304 61.300 0.066 0.000 1.363 171 I CB -0.632 37.464 38.000 0.160 0.000 1.051 171 I HN 0.184 nan 8.210 nan 0.000 0.413 172 D N -0.770 119.623 120.400 -0.011 0.000 2.586 172 D HA 0.199 4.843 4.640 0.008 0.000 0.254 172 D C -1.974 174.331 176.300 0.008 0.000 1.248 172 D CA -1.641 52.351 54.000 -0.013 0.000 0.843 172 D CB 1.036 41.853 40.800 0.028 0.000 1.332 172 D HN -0.026 nan 8.370 nan 0.000 0.523 173 P HA -0.140 nan 4.420 nan 0.000 0.215 173 P C 1.083 178.417 177.300 0.058 0.000 1.157 173 P CA 1.161 64.261 63.100 -0.000 0.000 0.874 173 P CB 0.637 32.296 31.700 -0.067 0.000 0.790 174 E N -0.217 119.998 120.200 0.025 0.000 2.049 174 E HA -0.194 4.161 4.350 0.008 0.000 0.198 174 E C 2.188 178.865 176.600 0.127 0.000 1.007 174 E CA 1.811 58.243 56.400 0.055 0.000 0.809 174 E CB -1.341 28.366 29.700 0.012 0.000 0.749 174 E HN 0.141 nan 8.360 nan 0.000 0.450 175 A N 0.947 123.828 122.820 0.102 0.000 1.883 175 A HA -0.182 4.142 4.320 0.008 0.000 0.217 175 A C 2.405 180.096 177.584 0.178 0.000 1.186 175 A CA 2.343 54.452 52.037 0.121 0.000 0.624 175 A CB -1.098 17.959 19.000 0.095 0.000 0.822 175 A HN 0.304 nan 8.150 nan 0.000 0.444 176 A N -1.306 121.635 122.820 0.202 0.000 1.883 176 A HA -0.268 4.057 4.320 0.008 0.000 0.217 176 A C 2.157 179.981 177.584 0.401 0.000 1.186 176 A CA 1.902 54.130 52.037 0.318 0.000 0.624 176 A CB -1.089 18.069 19.000 0.263 0.000 0.822 176 A HN 0.770 nan 8.150 nan 0.000 0.444 177 H N -0.108 119.074 119.070 0.186 0.000 2.289 177 H HA -0.135 4.425 4.556 0.008 0.000 0.296 177 H C 2.063 177.498 175.328 0.179 0.000 1.091 177 H CA 2.225 58.365 56.048 0.155 0.000 1.274 177 H CB -0.196 29.606 29.762 0.067 0.000 1.364 177 H HN 0.474 nan 8.280 nan 0.000 0.490 178 I N 0.102 120.793 120.570 0.200 0.000 2.163 178 I HA -0.284 3.890 4.170 0.008 0.000 0.243 178 I C 2.795 178.969 176.117 0.096 0.000 1.085 178 I CA 1.139 62.507 61.300 0.112 0.000 1.347 178 I CB -0.249 37.819 38.000 0.112 0.000 1.044 178 I HN 0.096 nan 8.210 nan 0.000 0.408 179 V N 0.232 120.257 119.914 0.185 0.000 2.295 179 V HA -0.290 3.835 4.120 0.008 0.000 0.246 179 V C 2.127 178.361 176.094 0.234 0.000 1.049 179 V CA 1.958 64.419 62.300 0.267 0.000 1.024 179 V CB -0.637 31.287 31.823 0.169 0.000 0.648 179 V HN 0.268 nan 8.190 nan 0.000 0.447 180 F N 0.266 120.280 119.950 0.107 0.000 2.546 180 F HA -0.007 4.525 4.527 0.007 0.000 0.298 180 F C 1.944 177.742 175.800 -0.004 0.000 1.120 180 F CA 0.901 58.932 58.000 0.052 0.000 1.456 180 F CB -0.125 38.862 39.000 -0.021 0.000 1.088 180 F HN 0.233 nan 8.300 nan 0.000 0.572 181 N N -0.269 118.473 118.700 0.070 0.000 2.214 181 N HA 0.015 4.759 4.740 0.008 0.000 0.214 181 N C 0.122 175.596 175.510 -0.060 0.000 1.132 181 N CA 0.203 53.230 53.050 -0.037 0.000 0.856 181 N CB 0.336 38.708 38.487 -0.192 0.000 1.020 181 N HN 0.149 nan 8.380 nan 0.000 0.509 182 E N 0.487 120.636 120.200 -0.085 0.000 2.318 182 E HA 0.104 4.459 4.350 0.008 0.000 0.265 182 E C 0.948 177.428 176.600 -0.201 0.000 1.069 182 E CA -0.096 56.107 56.400 -0.329 0.000 0.893 182 E CB 1.136 30.287 29.700 -0.914 0.000 1.076 182 E HN 0.100 nan 8.360 nan 0.000 0.414 183 S N 0.533 116.098 115.700 -0.224 0.000 2.595 183 S HA -0.058 4.417 4.470 0.008 0.000 0.235 183 S C 0.588 175.235 174.600 0.079 0.000 0.974 183 S CA -0.053 58.110 58.200 -0.061 0.000 0.942 183 S CB -0.480 62.678 63.200 -0.071 0.000 0.766 183 S HN 0.434 nan 8.310 nan 0.000 0.536 184 W N 1.708 122.979 121.300 -0.048 0.000 2.141 184 W HA 0.533 5.197 4.660 0.007 0.000 0.354 184 W C -0.201 176.281 176.519 -0.061 0.000 1.297 184 W CA -2.587 54.727 57.345 -0.051 0.000 1.380 184 W CB -0.613 28.812 29.460 -0.058 0.000 1.168 184 W HN -0.145 nan 8.180 nan 0.000 0.639 185 N N 0.609 119.399 118.700 0.151 0.000 2.470 185 N HA 0.276 5.021 4.740 0.008 0.000 0.268 185 N C -1.333 174.069 175.510 -0.181 0.000 1.136 185 N CA -0.180 52.868 53.050 -0.004 0.000 0.961 185 N CB 1.316 39.801 38.487 -0.004 0.000 1.067 185 N HN 0.174 nan 8.380 nan 0.000 0.468 186 V N 2.290 122.103 119.914 -0.167 0.000 2.531 186 V HA 0.284 4.409 4.120 0.008 0.000 0.301 186 V C -0.043 175.932 176.094 -0.198 0.000 1.034 186 V CA -0.645 61.482 62.300 -0.289 0.000 0.865 186 V CB 1.915 33.503 31.823 -0.390 0.000 0.995 186 V HN 0.555 nan 8.190 nan 0.000 0.424 187 T N 6.183 120.595 114.554 -0.237 0.000 2.788 187 T HA 0.451 4.805 4.350 0.008 0.000 0.296 187 T C -0.257 174.318 174.700 -0.209 0.000 1.009 187 T CA -0.185 61.770 62.100 -0.242 0.000 0.949 187 T CB 0.913 69.541 68.868 -0.400 0.000 0.946 187 T HN 0.672 nan 8.240 nan 0.000 0.453 188 M N 4.953 124.497 119.600 -0.093 0.000 2.063 188 M HA 0.421 4.905 4.480 0.008 0.000 0.348 188 M C -1.189 175.102 176.300 -0.016 0.000 1.180 188 M CA -0.576 54.730 55.300 0.010 0.000 1.059 188 M CB 0.316 33.038 32.600 0.205 0.000 1.544 188 M HN 0.246 nan 8.290 nan 0.000 0.447 189 V N 6.293 126.180 119.914 -0.044 0.000 2.284 189 V HA 0.440 4.565 4.120 0.008 0.000 0.260 189 V C 0.869 176.965 176.094 0.003 0.000 1.084 189 V CA -0.375 61.902 62.300 -0.039 0.000 0.894 189 V CB -0.087 31.697 31.823 -0.066 0.000 1.119 189 V HN 1.003 nan 8.190 nan 0.000 0.484 190 G N 2.627 111.438 108.800 0.018 0.000 2.568 190 G HA2 0.492 4.456 3.960 0.008 0.000 0.293 190 G HA3 0.492 4.456 3.960 0.008 0.000 0.293 190 G C 0.833 175.688 174.900 -0.076 0.000 1.347 190 G CA -0.778 44.313 45.100 -0.015 0.000 1.039 190 G HN 0.536 nan 8.290 nan 0.000 0.523 191 L N -0.470 120.656 121.223 -0.161 0.000 2.079 191 L HA -0.133 4.211 4.340 0.008 0.000 0.210 191 L C 2.569 179.213 176.870 -0.377 0.000 1.081 191 L CA 1.752 56.408 54.840 -0.307 0.000 0.752 191 L CB -0.579 41.201 42.059 -0.465 0.000 0.896 191 L HN 0.548 nan 8.230 nan 0.000 0.433 192 D N -0.023 120.160 120.400 -0.362 0.000 2.172 192 D HA -0.248 4.396 4.640 0.008 0.000 0.196 192 D C 2.045 178.281 176.300 -0.107 0.000 0.999 192 D CA 1.108 54.912 54.000 -0.325 0.000 0.856 192 D CB -0.086 40.331 40.800 -0.638 0.000 0.934 192 D HN 0.175 nan 8.370 nan 0.000 0.453 193 L N 0.782 121.971 121.223 -0.056 0.000 2.115 193 L HA -0.049 4.296 4.340 0.008 0.000 0.200 193 L C 2.243 179.120 176.870 0.011 0.000 1.094 193 L CA 2.144 56.984 54.840 0.000 0.000 0.769 193 L CB -1.483 40.576 42.059 -0.000 0.000 0.931 193 L HN 0.228 nan 8.230 nan 0.000 0.455 194 T N -3.281 111.286 114.554 0.021 0.000 2.896 194 T HA -0.256 4.099 4.350 0.008 0.000 0.270 194 T C 1.678 176.483 174.700 0.175 0.000 1.104 194 T CA 1.449 63.585 62.100 0.061 0.000 1.115 194 T CB -0.727 68.286 68.868 0.242 0.000 0.843 194 T HN 0.379 nan 8.240 nan 0.000 0.523 195 H N 1.175 120.280 119.070 0.058 0.000 2.495 195 H HA 0.251 4.812 4.556 0.008 0.000 0.287 195 H C 1.967 177.334 175.328 0.066 0.000 1.033 195 H CA 0.625 56.717 56.048 0.073 0.000 1.307 195 H CB -0.281 29.517 29.762 0.059 0.000 1.401 195 H HN 0.447 nan 8.280 nan 0.000 0.555 196 L N -1.100 120.223 121.223 0.166 0.000 2.395 196 L HA 0.172 4.517 4.340 0.008 0.000 0.218 196 L C 1.481 178.485 176.870 0.223 0.000 1.130 196 L CA 0.536 55.475 54.840 0.165 0.000 0.826 196 L CB -0.454 41.686 42.059 0.134 0.000 0.941 196 L HN 0.097 nan 8.230 nan 0.000 0.451 197 A N 1.708 124.557 122.820 0.048 0.000 3.051 197 A HA 0.364 4.689 4.320 0.008 0.000 0.257 197 A C 0.551 178.297 177.584 0.270 0.000 1.785 197 A CA -0.213 51.787 52.037 -0.063 0.000 1.420 197 A CB -1.065 17.617 19.000 -0.529 0.000 1.063 197 A HN 0.255 nan 8.150 nan 0.000 0.630 198 L N 0.343 121.905 121.223 0.564 0.000 2.439 198 L HA 0.294 4.639 4.340 0.008 0.000 0.269 198 L C 1.058 178.278 176.870 0.582 0.000 1.179 198 L CA -0.279 54.871 54.840 0.518 0.000 0.828 198 L CB 1.130 43.439 42.059 0.417 0.000 1.106 198 L HN 0.478 nan 8.230 nan 0.000 0.467 199 A N 1.719 124.731 122.820 0.319 0.000 3.215 199 A HA 0.310 4.635 4.320 0.008 0.000 0.269 199 A C 0.623 178.120 177.584 -0.145 0.000 1.517 199 A CA -0.531 51.541 52.037 0.059 0.000 1.221 199 A CB -0.761 18.315 19.000 0.127 0.000 1.160 199 A HN 0.764 nan 8.150 nan 0.000 0.620 200 T N -1.559 112.830 114.554 -0.275 0.000 2.906 200 T HA 0.164 4.519 4.350 0.008 0.000 0.320 200 T C -1.475 172.975 174.700 -0.416 0.000 1.088 200 T CA -0.582 61.143 62.100 -0.625 0.000 1.120 200 T CB 0.364 68.944 68.868 -0.479 0.000 1.000 200 T HN 0.196 nan 8.240 nan 0.000 0.550 201 P HA -0.068 nan 4.420 nan 0.000 0.218 201 P C 1.691 178.891 177.300 -0.167 0.000 1.148 201 P CA 1.534 64.532 63.100 -0.170 0.000 0.822 201 P CB -0.332 31.321 31.700 -0.079 0.000 0.784 202 A N -0.555 122.153 122.820 -0.188 0.000 1.908 202 A HA -0.186 4.138 4.320 0.008 0.000 0.218 202 A C 2.318 179.790 177.584 -0.187 0.000 1.181 202 A CA 2.027 53.977 52.037 -0.145 0.000 0.627 202 A CB -1.742 17.187 19.000 -0.118 0.000 0.818 202 A HN 0.064 nan 8.150 nan 0.000 0.445 203 V N 0.568 120.301 119.914 -0.302 0.000 2.358 203 V HA -0.296 3.829 4.120 0.008 0.000 0.246 203 V C 2.699 178.585 176.094 -0.346 0.000 1.047 203 V CA 2.048 64.061 62.300 -0.477 0.000 1.035 203 V CB -0.967 30.255 31.823 -1.001 0.000 0.658 203 V HN 0.664 nan 8.190 nan 0.000 0.452 204 Q N 0.562 120.207 119.800 -0.258 0.000 2.061 204 Q HA -0.305 4.040 4.340 0.008 0.000 0.204 204 Q C 2.261 178.202 176.000 -0.097 0.000 0.984 204 Q CA 1.923 57.639 55.803 -0.145 0.000 0.846 204 Q CB -0.432 28.251 28.738 -0.092 0.000 0.902 204 Q HN 0.596 nan 8.270 nan 0.000 0.421 205 K N 1.001 121.346 120.400 -0.093 0.000 2.020 205 K HA -0.181 4.144 4.320 0.008 0.000 0.212 205 K C 2.304 178.869 176.600 -0.059 0.000 1.050 205 K CA 1.173 57.423 56.287 -0.062 0.000 0.929 205 K CB -0.015 32.449 32.500 -0.059 0.000 0.714 205 K HN -0.045 nan 8.250 nan 0.000 0.443 206 R N 0.446 120.896 120.500 -0.083 0.000 2.094 206 R HA -0.144 4.201 4.340 0.008 0.000 0.239 206 R C 2.390 178.662 176.300 -0.046 0.000 1.137 206 R CA 1.906 57.967 56.100 -0.067 0.000 0.943 206 R CB -1.054 29.191 30.300 -0.092 0.000 0.850 206 R HN 0.427 nan 8.270 nan 0.000 0.433 207 V N -0.845 119.036 119.914 -0.055 0.000 2.427 207 V HA -0.153 3.972 4.120 0.008 0.000 0.248 207 V C 2.444 178.539 176.094 0.001 0.000 1.051 207 V CA 2.032 64.326 62.300 -0.011 0.000 1.048 207 V CB -0.658 31.172 31.823 0.011 0.000 0.666 207 V HN 0.217 nan 8.190 nan 0.000 0.456 208 R N 0.309 120.804 120.500 -0.009 0.000 2.120 208 R HA -0.197 4.147 4.340 0.008 0.000 0.234 208 R C 2.302 178.601 176.300 -0.002 0.000 1.123 208 R CA 1.927 58.027 56.100 0.001 0.000 0.975 208 R CB -0.321 29.976 30.300 -0.005 0.000 0.866 208 R HN 0.655 nan 8.270 nan 0.000 0.446 209 E N -0.421 119.773 120.200 -0.010 0.000 2.160 209 E HA -0.151 4.204 4.350 0.008 0.000 0.195 209 E C 1.775 178.371 176.600 -0.006 0.000 0.991 209 E CA 1.403 57.798 56.400 -0.009 0.000 0.810 209 E CB 0.076 29.767 29.700 -0.014 0.000 0.742 209 E HN 0.146 nan 8.360 nan 0.000 0.466 210 V N 0.026 119.938 119.914 -0.005 0.000 2.380 210 V HA -0.220 3.905 4.120 0.008 0.000 0.251 210 V C 1.598 177.689 176.094 -0.005 0.000 1.063 210 V CA 1.348 63.645 62.300 -0.006 0.000 1.055 210 V CB -1.292 30.529 31.823 -0.004 0.000 0.657 210 V HN 0.560 nan 8.190 nan 0.000 0.455 211 G N 1.860 110.661 108.800 0.001 0.000 2.350 211 G HA2 -0.238 3.727 3.960 0.008 0.000 0.298 211 G HA3 -0.238 3.727 3.960 0.008 0.000 0.298 211 G C 0.172 175.073 174.900 0.001 0.000 1.037 211 G CA 0.632 45.735 45.100 0.004 0.000 1.074 211 G HN 0.927 nan 8.290 nan 0.000 0.511 212 T N -3.649 110.905 114.554 -0.000 0.000 2.930 212 T HA 0.692 5.047 4.350 0.008 0.000 0.290 212 T C 1.173 175.876 174.700 0.005 0.000 1.052 212 T CA -0.340 61.753 62.100 -0.011 0.000 1.017 212 T CB 2.014 70.858 68.868 -0.039 0.000 1.137 212 T HN 0.057 nan 8.240 nan 0.000 0.511 213 K N 0.753 121.152 120.400 -0.001 0.000 2.044 213 K HA -0.034 4.291 4.320 0.008 0.000 0.210 213 K C -0.984 175.649 176.600 0.055 0.000 1.049 213 K CA 1.830 58.134 56.287 0.027 0.000 0.927 213 K CB -1.155 31.346 32.500 0.003 0.000 0.713 213 K HN 0.468 nan 8.250 nan 0.000 0.443 214 P HA -0.182 nan 4.420 nan 0.000 0.215 214 P C 0.872 178.225 177.300 0.088 0.000 1.153 214 P CA 1.763 64.799 63.100 -0.107 0.000 0.853 214 P CB -0.002 31.417 31.700 -0.469 0.000 0.788 215 A N 0.203 123.044 122.820 0.035 0.000 1.865 215 A HA -0.172 4.153 4.320 0.008 0.000 0.217 215 A C 2.380 180.056 177.584 0.153 0.000 1.191 215 A CA 2.494 54.589 52.037 0.097 0.000 0.623 215 A CB -1.701 17.325 19.000 0.043 0.000 0.826 215 A HN 0.196 nan 8.150 nan 0.000 0.444 216 A N -1.091 121.808 122.820 0.131 0.000 1.883 216 A HA -0.099 4.225 4.320 0.008 0.000 0.217 216 A C 2.086 179.780 177.584 0.184 0.000 1.186 216 A CA 1.786 53.899 52.037 0.128 0.000 0.624 216 A CB -0.862 18.201 19.000 0.104 0.000 0.822 216 A HN 0.767 nan 8.150 nan 0.000 0.444 217 F N 0.103 120.111 119.950 0.097 0.000 2.043 217 F HA -0.282 4.249 4.527 0.007 0.000 0.297 217 F C 2.399 178.304 175.800 0.175 0.000 1.121 217 F CA 2.562 60.643 58.000 0.135 0.000 1.199 217 F CB -0.328 38.785 39.000 0.187 0.000 0.968 217 F HN 0.302 nan 8.300 nan 0.000 0.478 218 M N 0.128 119.987 119.600 0.432 0.000 2.073 218 M HA -0.275 4.210 4.480 0.008 0.000 0.258 218 M C 2.213 178.579 176.300 0.111 0.000 1.070 218 M CA 2.106 57.587 55.300 0.303 0.000 1.103 218 M CB -0.563 32.321 32.600 0.474 0.000 1.321 218 M HN 0.390 nan 8.290 nan 0.000 0.405 219 L N -0.275 121.017 121.223 0.116 0.000 1.989 219 L HA -0.284 4.060 4.340 0.008 0.000 0.211 219 L C 2.726 179.612 176.870 0.027 0.000 1.071 219 L CA 1.921 56.803 54.840 0.070 0.000 0.749 219 L CB -0.901 41.195 42.059 0.061 0.000 0.890 219 L HN 0.525 nan 8.230 nan 0.000 0.431 220 Q N 0.074 119.869 119.800 -0.009 0.000 2.077 220 Q HA -0.249 4.096 4.340 0.008 0.000 0.206 220 Q C 2.280 178.232 176.000 -0.080 0.000 0.989 220 Q CA 1.781 57.557 55.803 -0.045 0.000 0.853 220 Q CB 0.076 28.770 28.738 -0.072 0.000 0.907 220 Q HN 0.437 nan 8.270 nan 0.000 0.418 221 I N 0.684 121.138 120.570 -0.193 0.000 2.202 221 I HA -0.249 3.926 4.170 0.008 0.000 0.242 221 I C 2.497 178.659 176.117 0.074 0.000 1.091 221 I CA 0.704 61.902 61.300 -0.170 0.000 1.368 221 I CB -1.334 36.470 38.000 -0.327 0.000 1.058 221 I HN 0.332 nan 8.210 nan 0.000 0.410 222 L N 1.534 122.807 121.223 0.083 0.000 1.990 222 L HA -0.277 4.067 4.340 0.008 0.000 0.213 222 L C 2.195 179.154 176.870 0.149 0.000 1.072 222 L CA 2.212 57.145 54.840 0.155 0.000 0.755 222 L CB -0.877 41.262 42.059 0.133 0.000 0.889 222 L HN 0.173 nan 8.230 nan 0.000 0.432 223 D N -1.397 119.061 120.400 0.098 0.000 2.116 223 D HA -0.306 4.339 4.640 0.008 0.000 0.193 223 D C 2.063 178.402 176.300 0.065 0.000 0.998 223 D CA 1.733 55.777 54.000 0.073 0.000 0.836 223 D CB -0.330 40.501 40.800 0.051 0.000 0.951 223 D HN 0.435 nan 8.370 nan 0.000 0.449 224 F N -0.264 119.621 119.950 -0.109 0.000 2.046 224 F HA -0.250 4.282 4.527 0.007 0.000 0.297 224 F C 2.037 177.718 175.800 -0.197 0.000 1.123 224 F CA 1.670 59.547 58.000 -0.206 0.000 1.199 224 F CB -0.685 38.095 39.000 -0.366 0.000 0.972 224 F HN 0.055 nan 8.300 nan 0.000 0.474 225 Y N 0.032 120.448 120.300 0.193 0.000 2.242 225 Y HA -0.203 4.352 4.550 0.008 0.000 0.291 225 Y C 2.667 178.545 175.900 -0.036 0.000 1.137 225 Y CA 1.493 59.625 58.100 0.053 0.000 1.181 225 Y CB -0.848 37.705 38.460 0.155 0.000 0.989 225 Y HN 0.055 nan 8.280 nan 0.000 0.527 226 T N -0.102 114.536 114.554 0.141 0.000 2.684 226 T HA -0.229 4.126 4.350 0.008 0.000 0.267 226 T C 1.821 176.524 174.700 0.005 0.000 1.036 226 T CA 1.682 63.831 62.100 0.082 0.000 1.148 226 T CB -0.217 68.701 68.868 0.083 0.000 0.863 226 T HN 0.179 nan 8.240 nan 0.000 0.436 227 K N 0.353 120.716 120.400 -0.062 0.000 2.020 227 K HA -0.115 4.209 4.320 0.008 0.000 0.212 227 K C 2.183 178.707 176.600 -0.128 0.000 1.050 227 K CA 1.311 57.530 56.287 -0.114 0.000 0.929 227 K CB -0.580 31.806 32.500 -0.191 0.000 0.714 227 K HN 0.119 nan 8.250 nan 0.000 0.443 228 V N -0.467 119.335 119.914 -0.187 0.000 2.287 228 V HA -0.281 3.843 4.120 0.008 0.000 0.248 228 V C 2.431 178.496 176.094 -0.048 0.000 1.053 228 V CA 2.370 64.585 62.300 -0.142 0.000 1.027 228 V CB -1.054 30.672 31.823 -0.161 0.000 0.646 228 V HN 0.474 nan 8.190 nan 0.000 0.447 229 Y N -0.172 120.125 120.300 -0.005 0.000 2.788 229 Y HA 0.250 4.804 4.550 0.008 0.000 0.224 229 Y C 2.612 178.517 175.900 0.008 0.000 0.961 229 Y CA 1.264 59.371 58.100 0.013 0.000 1.023 229 Y CB -1.357 37.123 38.460 0.034 0.000 1.053 229 Y HN 0.250 nan 8.280 nan 0.000 0.465 230 E N 1.063 121.278 120.200 0.025 0.000 2.273 230 E HA -0.143 4.212 4.350 0.008 0.000 0.198 230 E C 1.728 178.322 176.600 -0.010 0.000 1.002 230 E CA 2.260 58.668 56.400 0.013 0.000 0.828 230 E CB -1.491 28.227 29.700 0.031 0.000 0.747 230 E HN 1.012 nan 8.360 nan 0.000 0.491 231 K N -0.102 120.290 120.400 -0.013 0.000 2.569 231 K HA 0.395 4.720 4.320 0.008 0.000 0.193 231 K C 1.998 178.574 176.600 -0.040 0.000 1.026 231 K CA 1.308 57.576 56.287 -0.031 0.000 1.093 231 K CB -1.128 31.352 32.500 -0.034 0.000 0.849 231 K HN 0.740 nan 8.250 nan 0.000 0.509 232 E N -0.686 119.494 120.200 -0.034 0.000 2.371 232 E HA 0.161 4.516 4.350 0.008 0.000 0.194 232 E C 1.131 177.709 176.600 -0.036 0.000 1.012 232 E CA 0.864 57.244 56.400 -0.033 0.000 0.860 232 E CB -0.774 28.912 29.700 -0.023 0.000 0.811 232 E HN 1.041 nan 8.360 nan 0.000 0.502 233 H N -2.474 116.571 119.070 -0.042 0.000 2.754 233 H HA 0.701 5.262 4.556 0.008 0.000 0.352 233 H C 0.150 175.431 175.328 -0.078 0.000 1.213 233 H CA -0.192 55.824 56.048 -0.053 0.000 1.244 233 H CB 0.884 30.616 29.762 -0.050 0.000 1.843 233 H HN 0.346 nan 8.280 nan 0.000 0.587 234 D N 1.049 121.392 120.400 -0.095 0.000 2.767 234 D HA 0.501 5.145 4.640 0.008 0.000 0.241 234 D C 0.050 176.222 176.300 -0.215 0.000 1.187 234 D CA 0.122 54.040 54.000 -0.137 0.000 0.999 234 D CB -0.802 39.931 40.800 -0.111 0.000 1.042 234 D HN 0.994 nan 8.370 nan 0.000 0.510 235 T N -2.446 111.958 114.554 -0.250 0.000 3.047 235 T HA 0.439 4.794 4.350 0.008 0.000 0.340 235 T C -0.360 174.171 174.700 -0.281 0.000 1.421 235 T CA -0.832 61.053 62.100 -0.358 0.000 1.090 235 T CB 0.302 69.060 68.868 -0.183 0.000 1.292 235 T HN 0.271 nan 8.240 nan 0.000 0.480 236 Y N 0.980 121.281 120.300 0.002 0.000 2.546 236 Y HA 0.426 4.981 4.550 0.008 0.000 0.351 236 Y C 1.670 177.586 175.900 0.026 0.000 1.266 236 Y CA 0.260 58.371 58.100 0.018 0.000 1.487 236 Y CB 0.162 38.643 38.460 0.034 0.000 1.365 236 Y HN 1.038 nan 8.280 nan 0.000 0.642 237 G N 0.639 109.569 108.800 0.215 0.000 2.580 237 G HA2 0.570 4.535 3.960 0.008 0.000 0.278 237 G HA3 0.570 4.535 3.960 0.008 0.000 0.278 237 G C -1.083 173.909 174.900 0.153 0.000 1.212 237 G CA -0.985 44.201 45.100 0.143 0.000 0.939 237 G HN 0.616 nan 8.290 nan 0.000 0.513 238 K N -1.469 118.976 120.400 0.075 0.000 2.527 238 K HA 0.554 4.879 4.320 0.008 0.000 0.260 238 K C -1.056 175.426 176.600 -0.197 0.000 0.937 238 K CA -0.850 55.440 56.287 0.006 0.000 0.826 238 K CB 1.922 34.383 32.500 -0.065 0.000 1.359 238 K HN 0.519 nan 8.250 nan 0.000 0.434 239 V N -0.364 119.465 119.914 -0.140 0.000 2.532 239 V HA 0.412 4.536 4.120 0.008 0.000 0.295 239 V C 0.001 175.866 176.094 -0.381 0.000 1.041 239 V CA -0.273 61.925 62.300 -0.171 0.000 0.926 239 V CB 0.858 32.720 31.823 0.064 0.000 0.992 239 V HN 0.964 nan 8.190 nan 0.000 0.457 240 H N 1.192 120.273 119.070 0.019 0.000 2.398 240 H HA 0.210 4.770 4.556 0.008 0.000 0.279 240 H C 1.454 176.767 175.328 -0.024 0.000 1.114 240 H CA 0.866 56.904 56.048 -0.016 0.000 1.609 240 H CB -0.417 29.355 29.762 0.016 0.000 1.460 240 H HN 0.645 nan 8.280 nan 0.000 0.608 241 D N 1.755 122.248 120.400 0.154 0.000 2.347 241 D HA -0.205 4.439 4.640 0.008 0.000 0.189 241 D C -0.784 175.553 176.300 0.061 0.000 1.020 241 D CA 2.291 56.337 54.000 0.076 0.000 0.875 241 D CB -1.652 39.179 40.800 0.053 0.000 0.928 241 D HN 0.377 nan 8.370 nan 0.000 0.454 242 P HA -0.165 nan 4.420 nan 0.000 0.217 242 P C 1.345 178.746 177.300 0.169 0.000 1.151 242 P CA 1.199 64.374 63.100 0.124 0.000 0.849 242 P CB -0.256 31.549 31.700 0.175 0.000 0.787 243 C N -0.295 119.047 119.300 0.069 0.000 2.403 243 C HA -0.078 4.386 4.460 0.008 0.000 0.279 243 C C 3.112 178.135 174.990 0.055 0.000 1.269 243 C CA 1.114 60.119 59.018 -0.023 0.000 1.774 243 C CB -1.859 25.754 27.740 -0.212 0.000 1.993 243 C HN 0.281 nan 8.230 nan 0.000 0.496 244 A N 0.416 123.263 122.820 0.046 0.000 1.855 244 A HA -0.081 4.244 4.320 0.008 0.000 0.215 244 A C 2.293 179.938 177.584 0.100 0.000 1.191 244 A CA 2.113 54.177 52.037 0.046 0.000 0.613 244 A CB -0.793 18.214 19.000 0.011 0.000 0.829 244 A HN 0.349 nan 8.150 nan 0.000 0.442 245 V N 0.166 120.130 119.914 0.083 0.000 2.392 245 V HA -0.271 3.854 4.120 0.008 0.000 0.249 245 V C 3.039 179.189 176.094 0.095 0.000 1.059 245 V CA 1.902 64.249 62.300 0.078 0.000 1.051 245 V CB -1.411 30.447 31.823 0.059 0.000 0.658 245 V HN 0.620 nan 8.190 nan 0.000 0.455 246 A N -0.578 122.321 122.820 0.130 0.000 1.908 246 A HA -0.314 4.010 4.320 0.008 0.000 0.218 246 A C 2.176 179.833 177.584 0.122 0.000 1.181 246 A CA 2.314 54.432 52.037 0.135 0.000 0.627 246 A CB -0.871 18.291 19.000 0.270 0.000 0.818 246 A HN 0.677 nan 8.150 nan 0.000 0.445 247 Y N 0.632 120.949 120.300 0.028 0.000 2.165 247 Y HA -0.200 4.354 4.550 0.008 0.000 0.286 247 Y C 2.277 178.176 175.900 -0.001 0.000 1.155 247 Y CA 2.024 60.130 58.100 0.010 0.000 1.164 247 Y CB -0.277 38.181 38.460 -0.003 0.000 0.978 247 Y HN 0.070 nan 8.280 nan 0.000 0.513 248 V N 0.871 120.829 119.914 0.073 0.000 2.407 248 V HA -0.339 3.786 4.120 0.008 0.000 0.248 248 V C 2.305 178.338 176.094 -0.101 0.000 1.055 248 V CA 2.136 64.418 62.300 -0.030 0.000 1.049 248 V CB -0.638 31.209 31.823 0.040 0.000 0.662 248 V HN 0.493 nan 8.190 nan 0.000 0.455 249 I N -0.397 120.137 120.570 -0.061 0.000 2.353 249 I HA -0.041 4.133 4.170 0.008 0.000 0.248 249 I C 0.709 176.770 176.117 -0.093 0.000 1.119 249 I CA 1.214 62.478 61.300 -0.061 0.000 1.417 249 I CB 0.064 38.046 38.000 -0.031 0.000 1.078 249 I HN 0.341 nan 8.210 nan 0.000 0.421 250 D N -0.383 119.941 120.400 -0.127 0.000 2.354 250 D HA 0.173 4.817 4.640 0.008 0.000 0.230 250 D C -2.211 173.960 176.300 -0.215 0.000 1.361 250 D CA -1.716 52.202 54.000 -0.135 0.000 0.992 250 D CB 1.621 42.385 40.800 -0.061 0.000 1.409 250 D HN -0.231 nan 8.370 nan 0.000 0.573 251 P HA -0.080 nan 4.420 nan 0.000 0.223 251 P C 1.163 178.405 177.300 -0.096 0.000 1.144 251 P CA 1.177 64.000 63.100 -0.462 0.000 0.783 251 P CB 0.104 31.555 31.700 -0.415 0.000 0.771 252 T N -4.138 110.384 114.554 -0.053 0.000 3.252 252 T HA 0.043 4.398 4.350 0.008 0.000 0.250 252 T C 1.256 175.984 174.700 0.048 0.000 1.123 252 T CA 0.160 62.268 62.100 0.014 0.000 1.006 252 T CB -1.134 67.738 68.868 0.007 0.000 0.992 252 T HN -0.117 nan 8.240 nan 0.000 0.547 253 V N 1.137 121.087 119.914 0.061 0.000 3.129 253 V HA 0.314 4.439 4.120 0.008 0.000 0.259 253 V C 0.999 177.157 176.094 0.107 0.000 1.116 253 V CA 0.900 63.255 62.300 0.093 0.000 1.127 253 V CB -1.194 30.698 31.823 0.115 0.000 0.742 253 V HN 0.837 nan 8.190 nan 0.000 0.474 254 M N -1.065 118.613 119.600 0.130 0.000 2.534 254 M HA 0.548 5.033 4.480 0.008 0.000 0.280 254 M C -0.586 175.792 176.300 0.130 0.000 1.217 254 M CA -0.567 54.805 55.300 0.120 0.000 0.893 254 M CB 2.072 34.738 32.600 0.111 0.000 1.730 254 M HN -0.007 nan 8.290 nan 0.000 0.483 255 T N 0.049 114.663 114.554 0.100 0.000 2.909 255 T HA 0.776 5.131 4.350 0.008 0.000 0.289 255 T C 0.052 174.803 174.700 0.085 0.000 1.005 255 T CA 0.093 62.247 62.100 0.091 0.000 1.084 255 T CB 1.271 70.183 68.868 0.075 0.000 0.975 255 T HN 0.951 nan 8.240 nan 0.000 0.509 256 T N -0.400 114.201 114.554 0.078 0.000 2.896 256 T HA 0.662 5.016 4.350 0.008 0.000 0.297 256 T C -1.134 173.589 174.700 0.038 0.000 1.108 256 T CA -0.953 61.176 62.100 0.049 0.000 1.004 256 T CB 2.116 71.007 68.868 0.037 0.000 1.159 256 T HN 0.813 nan 8.240 nan 0.000 0.499 257 E N 0.281 120.489 120.200 0.014 0.000 2.224 257 E HA 0.384 4.739 4.350 0.008 0.000 0.265 257 E C -0.621 175.952 176.600 -0.045 0.000 0.878 257 E CA -0.814 55.591 56.400 0.008 0.000 0.759 257 E CB 1.338 31.072 29.700 0.056 0.000 1.164 257 E HN 0.465 nan 8.360 nan 0.000 0.414 258 R N 2.943 123.422 120.500 -0.035 0.000 2.248 258 R HA 0.243 4.587 4.340 0.008 0.000 0.337 258 R C -0.640 175.598 176.300 -0.104 0.000 1.085 258 R CA -0.185 55.882 56.100 -0.055 0.000 0.934 258 R CB 0.178 30.464 30.300 -0.023 0.000 1.034 258 R HN 0.333 nan 8.270 nan 0.000 0.465 259 V N 0.822 120.632 119.914 -0.173 0.000 2.971 259 V HA 0.544 4.668 4.120 0.008 0.000 0.309 259 V C -2.636 173.335 176.094 -0.206 0.000 1.130 259 V CA -2.864 59.281 62.300 -0.258 0.000 0.964 259 V CB 2.251 33.729 31.823 -0.575 0.000 1.029 259 V HN 0.477 nan 8.190 nan 0.000 0.427 260 P HA 0.336 nan 4.420 nan 0.000 0.269 260 P C -0.780 176.445 177.300 -0.124 0.000 1.209 260 P CA 0.103 63.144 63.100 -0.099 0.000 0.776 260 P CB 1.313 32.970 31.700 -0.072 0.000 0.876 261 V N 2.558 122.436 119.914 -0.059 0.000 2.760 261 V HA 0.477 4.602 4.120 0.008 0.000 0.309 261 V C -0.359 175.667 176.094 -0.114 0.000 1.077 261 V CA -0.323 61.914 62.300 -0.105 0.000 0.910 261 V CB 2.369 34.139 31.823 -0.089 0.000 1.008 261 V HN 0.540 nan 8.190 nan 0.000 0.424 262 D N 1.894 122.189 120.400 -0.174 0.000 2.552 262 D HA 0.570 5.214 4.640 0.008 0.000 0.239 262 D C -1.457 174.741 176.300 -0.170 0.000 1.139 262 D CA -0.410 53.508 54.000 -0.137 0.000 0.914 262 D CB 2.389 43.170 40.800 -0.031 0.000 1.461 262 D HN 0.257 nan 8.370 nan 0.000 0.462 263 I N 1.752 122.299 120.570 -0.038 0.000 2.362 263 I HA 0.224 4.399 4.170 0.008 0.000 0.289 263 I C 0.331 176.491 176.117 0.072 0.000 0.994 263 I CA -0.745 60.556 61.300 0.002 0.000 1.158 263 I CB 0.918 38.961 38.000 0.072 0.000 1.315 263 I HN 0.351 nan 8.210 nan 0.000 0.451 264 E N 5.829 126.035 120.200 0.010 0.000 2.324 264 E HA 0.200 4.555 4.350 0.008 0.000 0.271 264 E C -0.068 176.520 176.600 -0.019 0.000 1.028 264 E CA 0.280 56.681 56.400 0.001 0.000 0.890 264 E CB 0.785 30.485 29.700 0.001 0.000 1.004 264 E HN 0.587 nan 8.360 nan 0.000 0.431 265 L N 3.603 124.793 121.223 -0.055 0.000 2.672 265 L HA 0.231 4.575 4.340 0.008 0.000 0.236 265 L C 0.785 177.612 176.870 -0.073 0.000 1.092 265 L CA 0.480 55.268 54.840 -0.087 0.000 0.887 265 L CB -0.088 41.870 42.059 -0.168 0.000 1.168 265 L HN 0.671 nan 8.230 nan 0.000 0.502 266 N N -1.008 117.660 118.700 -0.053 0.000 2.305 266 N HA 0.123 4.867 4.740 0.008 0.000 0.248 266 N C 0.563 176.059 175.510 -0.023 0.000 1.290 266 N CA -0.349 52.676 53.050 -0.041 0.000 0.873 266 N CB 0.685 39.145 38.487 -0.044 0.000 1.261 266 N HN 0.003 nan 8.380 nan 0.000 0.504 267 G N 0.024 108.817 108.800 -0.013 0.000 2.380 267 G HA2 0.439 4.403 3.960 0.008 0.000 0.262 267 G HA3 0.439 4.403 3.960 0.008 0.000 0.262 267 G C 1.019 175.923 174.900 0.007 0.000 1.243 267 G CA -0.210 44.889 45.100 -0.001 0.000 0.865 267 G HN 0.278 nan 8.290 nan 0.000 0.513 268 A N 2.490 125.314 122.820 0.006 0.000 1.948 268 A HA -0.069 4.255 4.320 0.008 0.000 0.220 268 A C 2.029 179.626 177.584 0.022 0.000 1.177 268 A CA 1.474 53.517 52.037 0.011 0.000 0.636 268 A CB -0.169 18.834 19.000 0.006 0.000 0.815 268 A HN 0.648 nan 8.150 nan 0.000 0.449 269 L N -1.928 119.306 121.223 0.018 0.000 2.749 269 L HA 0.096 4.441 4.340 0.008 0.000 0.242 269 L C 2.011 178.896 176.870 0.024 0.000 1.103 269 L CA 0.933 55.783 54.840 0.018 0.000 0.906 269 L CB 0.018 42.078 42.059 0.002 0.000 1.228 269 L HN 0.433 nan 8.230 nan 0.000 0.517 270 T N -4.565 110.004 114.554 0.026 0.000 3.069 270 T HA 0.083 4.438 4.350 0.008 0.000 0.252 270 T C 0.876 175.606 174.700 0.050 0.000 1.053 270 T CA -0.117 62.000 62.100 0.029 0.000 0.964 270 T CB -0.328 68.549 68.868 0.015 0.000 1.005 270 T HN -0.033 nan 8.240 nan 0.000 0.532 271 T N 2.541 117.131 114.554 0.061 0.000 2.849 271 T HA 0.378 4.733 4.350 0.008 0.000 0.289 271 T C 1.525 176.297 174.700 0.119 0.000 1.010 271 T CA 1.345 63.475 62.100 0.049 0.000 1.161 271 T CB -0.118 68.755 68.868 0.009 0.000 0.989 271 T HN 0.848 nan 8.240 nan 0.000 0.523 272 G N 3.136 111.974 108.800 0.062 0.000 2.213 272 G HA2 -0.253 3.712 3.960 0.008 0.000 0.236 272 G HA3 -0.253 3.712 3.960 0.008 0.000 0.236 272 G C 0.180 175.122 174.900 0.069 0.000 0.991 272 G CA 0.133 45.296 45.100 0.105 0.000 0.629 272 G HN 0.814 nan 8.290 nan 0.000 0.517 273 M N 2.680 122.303 119.600 0.039 0.000 2.243 273 M HA 0.541 5.025 4.480 0.008 0.000 0.341 273 M C 0.832 177.105 176.300 -0.044 0.000 1.130 273 M CA 0.751 56.051 55.300 0.001 0.000 1.162 273 M CB 0.721 33.325 32.600 0.007 0.000 1.497 273 M HN 0.440 nan 8.290 nan 0.000 0.456 274 T N 2.686 117.199 114.554 -0.069 0.000 2.811 274 T HA 0.473 4.828 4.350 0.008 0.000 0.309 274 T C -0.275 174.378 174.700 -0.078 0.000 1.005 274 T CA -0.986 61.020 62.100 -0.157 0.000 0.955 274 T CB -0.293 68.459 68.868 -0.194 0.000 0.970 274 T HN 0.487 nan 8.240 nan 0.000 0.496 275 V N 2.908 122.772 119.914 -0.083 0.000 2.470 275 V HA 0.568 4.693 4.120 0.008 0.000 0.276 275 V C 0.681 176.735 176.094 -0.067 0.000 1.040 275 V CA -0.681 61.600 62.300 -0.030 0.000 1.008 275 V CB -0.101 31.709 31.823 -0.022 0.000 0.990 275 V HN 1.120 nan 8.190 nan 0.000 0.477 276 A N 3.532 126.329 122.820 -0.037 0.000 2.304 276 A HA 0.538 4.863 4.320 0.008 0.000 0.314 276 A C -0.327 177.131 177.584 -0.210 0.000 1.187 276 A CA -0.542 51.374 52.037 -0.202 0.000 0.810 276 A CB 0.827 19.634 19.000 -0.322 0.000 1.183 276 A HN 0.728 nan 8.150 nan 0.000 0.487 277 D N 2.728 122.983 120.400 -0.241 0.000 2.453 277 D HA 0.264 4.908 4.640 0.008 0.000 0.223 277 D C -0.188 175.993 176.300 -0.198 0.000 1.183 277 D CA -0.077 53.844 54.000 -0.132 0.000 0.933 277 D CB -0.264 40.490 40.800 -0.076 0.000 1.038 277 D HN 0.425 nan 8.370 nan 0.000 0.513 278 F N 1.596 121.539 119.950 -0.012 0.000 2.804 278 F HA 0.156 4.687 4.527 0.008 0.000 0.303 278 F C 1.555 177.365 175.800 0.017 0.000 1.154 278 F CA -0.205 57.782 58.000 -0.021 0.000 1.401 278 F CB 0.121 39.105 39.000 -0.026 0.000 1.106 278 F HN -0.054 nan 8.300 nan 0.000 0.568 279 R N 0.014 120.607 120.500 0.155 0.000 2.640 279 R HA -0.070 4.274 4.340 0.008 0.000 0.270 279 R C 1.136 177.548 176.300 0.187 0.000 1.024 279 R CA 0.094 56.278 56.100 0.140 0.000 1.085 279 R CB 0.125 30.487 30.300 0.103 0.000 0.963 279 R HN 0.312 nan 8.270 nan 0.000 0.426 280 Y N 2.193 122.524 120.300 0.051 0.000 1.807 280 Y HA -0.325 4.229 4.550 0.008 0.000 0.160 280 Y C -0.745 175.172 175.900 0.028 0.000 1.054 280 Y CA 1.152 59.274 58.100 0.037 0.000 0.792 280 Y CB -0.905 37.572 38.460 0.028 0.000 0.659 280 Y HN 0.493 nan 8.280 nan 0.000 0.624 281 P HA 0.181 nan 4.420 nan 0.000 0.291 281 P C -1.328 175.993 177.300 0.036 0.000 1.340 281 P CA 0.139 63.254 63.100 0.025 0.000 0.799 281 P CB 0.796 32.478 31.700 -0.031 0.000 0.917 282 R N 4.161 124.679 120.500 0.029 0.000 2.390 282 R HA 0.386 4.730 4.340 0.008 0.000 0.291 282 R C -1.821 174.478 176.300 -0.002 0.000 1.070 282 R CA -1.719 54.388 56.100 0.011 0.000 1.014 282 R CB -0.366 29.941 30.300 0.012 0.000 1.007 282 R HN 0.449 nan 8.270 nan 0.000 0.466 283 P HA 0.096 nan 4.420 nan 0.000 0.268 283 P C 0.153 177.448 177.300 -0.008 0.000 1.205 283 P CA -0.291 62.803 63.100 -0.010 0.000 0.771 283 P CB 0.802 32.495 31.700 -0.012 0.000 0.858 284 K N 1.334 121.730 120.400 -0.006 0.000 2.057 284 K HA -0.029 4.295 4.320 0.008 0.000 0.207 284 K C 0.408 177.007 176.600 -0.002 0.000 1.049 284 K CA 1.007 57.292 56.287 -0.003 0.000 0.931 284 K CB -0.253 32.245 32.500 -0.003 0.000 0.714 284 K HN 0.442 nan 8.250 nan 0.000 0.440 285 N N 0.817 119.516 118.700 -0.002 0.000 2.444 285 N HA 0.130 4.875 4.740 0.008 0.000 0.262 285 N C -1.355 174.155 175.510 0.000 0.000 0.974 285 N CA -0.236 52.815 53.050 0.002 0.000 0.933 285 N CB 1.580 40.069 38.487 0.003 0.000 1.137 285 N HN 0.057 nan 8.380 nan 0.000 0.498 286 C N 2.954 122.254 119.300 0.001 0.000 2.442 286 C HA 0.346 4.810 4.460 0.008 0.000 0.335 286 C C 1.229 176.223 174.990 0.007 0.000 1.134 286 C CA -0.698 58.319 59.018 -0.002 0.000 1.344 286 C CB -0.094 27.635 27.740 -0.019 0.000 1.956 286 C HN 0.766 nan 8.230 nan 0.000 0.438 287 R N 2.113 122.625 120.500 0.020 0.000 2.323 287 R HA 0.104 4.449 4.340 0.008 0.000 0.198 287 R C 0.803 177.114 176.300 0.018 0.000 0.988 287 R CA 0.575 56.694 56.100 0.032 0.000 1.041 287 R CB -0.210 30.127 30.300 0.063 0.000 0.926 287 R HN 0.758 nan 8.270 nan 0.000 0.476 288 T N -0.912 113.650 114.554 0.014 0.000 2.887 288 T HA 0.451 4.805 4.350 0.008 0.000 0.288 288 T C -0.773 173.913 174.700 -0.022 0.000 1.021 288 T CA -0.929 61.176 62.100 0.009 0.000 1.000 288 T CB 2.087 71.003 68.868 0.081 0.000 1.034 288 T HN 0.263 nan 8.240 nan 0.000 0.467 289 Q N 0.791 120.569 119.800 -0.036 0.000 2.418 289 Q HA 0.697 5.042 4.340 0.008 0.000 0.282 289 Q C -1.325 174.639 176.000 -0.060 0.000 1.044 289 Q CA -1.312 54.455 55.803 -0.060 0.000 0.813 289 Q CB 2.220 30.930 28.738 -0.048 0.000 1.428 289 Q HN 0.802 nan 8.270 nan 0.000 0.402 290 V N -1.453 118.421 119.914 -0.066 0.000 2.715 290 V HA 0.960 5.084 4.120 0.008 0.000 0.310 290 V C -0.037 176.065 176.094 0.014 0.000 1.054 290 V CA -0.508 61.784 62.300 -0.012 0.000 0.928 290 V CB 1.185 33.003 31.823 -0.009 0.000 1.007 290 V HN 1.003 nan 8.190 nan 0.000 0.437 291 A N 3.150 125.993 122.820 0.040 0.000 2.388 291 A HA 0.702 5.027 4.320 0.008 0.000 0.257 291 A C 0.477 178.148 177.584 0.145 0.000 1.095 291 A CA 0.105 52.167 52.037 0.042 0.000 0.791 291 A CB 1.037 20.032 19.000 -0.008 0.000 1.029 291 A HN 1.221 nan 8.150 nan 0.000 0.489 292 V N 1.863 121.848 119.914 0.119 0.000 3.671 292 V HA 0.220 4.345 4.120 0.008 0.000 0.202 292 V C 0.719 176.877 176.094 0.107 0.000 1.188 292 V CA 0.962 63.355 62.300 0.154 0.000 1.325 292 V CB -0.503 31.392 31.823 0.120 0.000 1.470 292 V HN 0.867 nan 8.190 nan 0.000 0.520 293 K N 0.907 121.359 120.400 0.087 0.000 2.130 293 K HA 0.586 4.910 4.320 0.008 0.000 0.268 293 K C -1.110 175.534 176.600 0.073 0.000 0.983 293 K CA -0.337 55.997 56.287 0.078 0.000 0.893 293 K CB 1.568 34.112 32.500 0.075 0.000 1.066 293 K HN 0.255 nan 8.250 nan 0.000 0.450 294 L N 2.656 123.923 121.223 0.073 0.000 2.334 294 L HA 0.417 4.762 4.340 0.008 0.000 0.276 294 L C -0.972 175.966 176.870 0.114 0.000 1.014 294 L CA -0.310 54.566 54.840 0.061 0.000 0.815 294 L CB 1.752 43.806 42.059 -0.007 0.000 1.268 294 L HN 0.710 nan 8.230 nan 0.000 0.428 295 D N 3.402 123.872 120.400 0.116 0.000 2.483 295 D HA 0.008 4.652 4.640 0.008 0.000 0.220 295 D C 0.997 177.432 176.300 0.225 0.000 1.173 295 D CA 0.061 54.158 54.000 0.161 0.000 0.964 295 D CB 0.077 40.954 40.800 0.128 0.000 1.046 295 D HN 0.576 nan 8.370 nan 0.000 0.517 296 F N 3.143 123.175 119.950 0.137 0.000 2.045 296 F HA -0.329 4.203 4.527 0.008 0.000 0.297 296 F C 1.731 177.732 175.800 0.335 0.000 1.114 296 F CA 1.917 60.057 58.000 0.233 0.000 1.207 296 F CB 0.249 39.383 39.000 0.224 0.000 0.964 296 F HN 0.339 nan 8.300 nan 0.000 0.486 297 D N -0.038 120.621 120.400 0.430 0.000 2.084 297 D HA -0.223 4.422 4.640 0.008 0.000 0.194 297 D C 2.246 178.648 176.300 0.171 0.000 0.990 297 D CA 1.516 55.697 54.000 0.300 0.000 0.826 297 D CB -0.585 40.368 40.800 0.255 0.000 0.971 297 D HN 0.332 nan 8.370 nan 0.000 0.453 298 K N 0.008 120.494 120.400 0.143 0.000 2.103 298 K HA -0.185 4.139 4.320 0.008 0.000 0.207 298 K C 2.176 178.803 176.600 0.045 0.000 1.048 298 K CA 0.790 57.127 56.287 0.085 0.000 0.930 298 K CB -0.221 32.329 32.500 0.084 0.000 0.716 298 K HN 0.033 nan 8.250 nan 0.000 0.444 299 F N 0.023 119.912 119.950 -0.102 0.000 2.031 299 F HA -0.189 4.342 4.527 0.007 0.000 0.295 299 F C 1.720 177.345 175.800 -0.292 0.000 1.133 299 F CA 1.708 59.556 58.000 -0.252 0.000 1.188 299 F CB -0.788 37.954 39.000 -0.429 0.000 0.974 299 F HN 0.088 nan 8.300 nan 0.000 0.473 300 W N 0.150 121.211 121.300 -0.398 0.000 2.338 300 W HA -0.228 4.436 4.660 0.008 0.000 0.304 300 W C 2.732 179.054 176.519 -0.327 0.000 1.212 300 W CA 1.422 58.478 57.345 -0.482 0.000 1.264 300 W CB -1.053 28.213 29.460 -0.323 0.000 1.142 300 W HN 0.110 nan 8.180 nan 0.000 0.512 301 C N -0.191 119.122 119.300 0.021 0.000 2.401 301 C HA -0.245 4.219 4.460 0.008 0.000 0.276 301 C C 2.622 177.574 174.990 -0.064 0.000 1.233 301 C CA 0.840 59.859 59.018 0.003 0.000 1.753 301 C CB -1.564 26.186 27.740 0.017 0.000 2.029 301 C HN 0.331 nan 8.230 nan 0.000 0.478 302 L N 0.434 121.570 121.223 -0.145 0.000 2.042 302 L HA -0.152 4.193 4.340 0.008 0.000 0.210 302 L C 2.617 179.386 176.870 -0.169 0.000 1.076 302 L CA 1.322 56.068 54.840 -0.156 0.000 0.749 302 L CB -0.800 41.144 42.059 -0.192 0.000 0.893 302 L HN 0.237 nan 8.230 nan 0.000 0.432 303 V N -0.046 119.699 119.914 -0.281 0.000 2.261 303 V HA -0.298 3.827 4.120 0.008 0.000 0.246 303 V C 2.456 178.540 176.094 -0.016 0.000 1.047 303 V CA 1.537 63.734 62.300 -0.172 0.000 1.015 303 V CB -0.429 31.253 31.823 -0.236 0.000 0.642 303 V HN 0.262 nan 8.190 nan 0.000 0.446 304 I N 0.757 121.337 120.570 0.017 0.000 2.099 304 I HA -0.278 3.897 4.170 0.008 0.000 0.239 304 I C 2.475 178.590 176.117 -0.003 0.000 1.066 304 I CA 2.528 63.844 61.300 0.027 0.000 1.324 304 I CB -1.357 36.659 38.000 0.027 0.000 1.037 304 I HN 0.468 nan 8.210 nan 0.000 0.401 305 D N 0.848 121.237 120.400 -0.019 0.000 2.133 305 D HA -0.218 4.427 4.640 0.008 0.000 0.192 305 D C 2.137 178.419 176.300 -0.031 0.000 1.001 305 D CA 2.084 56.068 54.000 -0.026 0.000 0.844 305 D CB 0.092 40.872 40.800 -0.033 0.000 0.944 305 D HN 0.327 nan 8.370 nan 0.000 0.447 306 A N -0.012 122.789 122.820 -0.031 0.000 1.877 306 A HA -0.104 4.220 4.320 0.008 0.000 0.216 306 A C 2.488 180.054 177.584 -0.030 0.000 1.186 306 A CA 1.279 53.301 52.037 -0.025 0.000 0.620 306 A CB -0.939 18.061 19.000 0.000 0.000 0.822 306 A HN 0.398 nan 8.150 nan 0.000 0.443 307 L N -0.998 120.214 121.223 -0.018 0.000 2.042 307 L HA -0.245 4.100 4.340 0.008 0.000 0.210 307 L C 2.665 179.500 176.870 -0.059 0.000 1.076 307 L CA 1.893 56.703 54.840 -0.049 0.000 0.749 307 L CB -0.525 41.529 42.059 -0.008 0.000 0.893 307 L HN 0.504 nan 8.230 nan 0.000 0.432 308 E N -0.190 119.988 120.200 -0.038 0.000 2.058 308 E HA -0.246 4.109 4.350 0.008 0.000 0.194 308 E C 2.323 178.895 176.600 -0.046 0.000 0.997 308 E CA 1.289 57.667 56.400 -0.036 0.000 0.801 308 E CB 0.070 29.754 29.700 -0.026 0.000 0.746 308 E HN 0.298 nan 8.360 nan 0.000 0.450 309 R N 0.001 120.470 120.500 -0.052 0.000 2.081 309 R HA -0.121 4.224 4.340 0.008 0.000 0.235 309 R C 2.302 178.556 176.300 -0.077 0.000 1.131 309 R CA 1.217 57.278 56.100 -0.064 0.000 0.960 309 R CB -0.274 29.982 30.300 -0.074 0.000 0.856 309 R HN 0.182 nan 8.270 nan 0.000 0.436 310 I N -0.049 120.471 120.570 -0.083 0.000 2.163 310 I HA -0.196 3.979 4.170 0.008 0.000 0.243 310 I C 1.676 177.755 176.117 -0.064 0.000 1.085 310 I CA 1.502 62.758 61.300 -0.075 0.000 1.347 310 I CB -0.610 37.331 38.000 -0.098 0.000 1.044 310 I HN 0.480 nan 8.210 nan 0.000 0.408 311 G N 0.201 108.959 108.800 -0.071 0.000 2.528 311 G HA2 -0.279 3.686 3.960 0.008 0.000 0.262 311 G HA3 -0.279 3.686 3.960 0.008 0.000 0.262 311 G C -0.222 174.642 174.900 -0.060 0.000 1.200 311 G CA 0.085 45.152 45.100 -0.055 0.000 0.951 311 G HN 0.289 nan 8.290 nan 0.000 0.566 312 D N 2.211 122.586 120.400 -0.041 0.000 2.432 312 D HA 0.517 5.162 4.640 0.008 0.000 0.265 312 D C -1.433 174.850 176.300 -0.029 0.000 1.160 312 D CA -0.561 53.416 54.000 -0.038 0.000 0.911 312 D CB 0.851 41.636 40.800 -0.026 0.000 1.052 312 D HN 0.294 nan 8.370 nan 0.000 0.508 313 P HA 0.000 nan 4.420 nan 0.000 0.216 313 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 313 P CB 0.000 31.691 31.700 -0.016 0.000 0.726