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 1l0n_1_A DATA FIRST_RESID 1 DATA SEQUENCE TATYAQALQS VPETQVSQLD NGLRVASEQS SQPTCTVGVW IDAGSRYESE DATA SEQUENCE KNNGAGYFVE HLAFKGTKNR PGNALEKEVE SMGAHLNAYS TREHTAYYIK DATA SEQUENCE ALSKDLPKAV ELLADIVQNC SLEDSQIEKE RDVILQELQE NDTSMRDVVF DATA SEQUENCE NYLHATAFQG TPLAQSVEGP SENVRKLSRA DLTEYLSRHY KAPRMVLAAA DATA SEQUENCE GGLEHRQLLD LAQKHFSGLS GTYDEDAVPT LSPCRFTGSQ ICHREDGLPL DATA SEQUENCE AHVAIAVEGP GWAHPDNVAL QVANAIIGHY DCTYGGGAHL SSPLASIAAT DATA SEQUENCE NKLCQSFQTF NICYADTGLL GAHFVCDHMS IDDMMFVLQG QWMRLCTSAT DATA SEQUENCE ESEVLRGKNL LRNALVSHLD GTTPVCEDIG RSLLTYGRRI PLAEWESRIA DATA SEQUENCE EVDARVVREV CSKYFYDQCP AVAGFGPIEQ LPDYNRIRSG MFWLRF 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 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.709 174.700 0.016 0.000 1.109 1 T CA 0.000 62.108 62.100 0.013 0.000 1.349 1 T CB 0.000 68.877 68.868 0.016 0.000 0.612 2 A N 2.675 125.504 122.820 0.015 0.000 2.425 2 A HA 0.679 4.999 4.320 -0.000 0.000 0.242 2 A C 1.043 178.644 177.584 0.028 0.000 1.077 2 A CA 0.155 52.200 52.037 0.014 0.000 0.781 2 A CB 0.075 19.079 19.000 0.006 0.000 1.020 2 A HN 0.999 nan 8.150 nan 0.000 0.494 3 T N -1.159 113.412 114.554 0.029 0.000 2.824 3 T HA 0.279 4.629 4.350 -0.000 0.000 0.277 3 T C 0.944 175.692 174.700 0.080 0.000 0.975 3 T CA 0.471 62.608 62.100 0.061 0.000 0.966 3 T CB 0.253 69.156 68.868 0.058 0.000 1.054 3 T HN 0.757 nan 8.240 nan 0.000 0.533 4 Y N 1.486 121.793 120.300 0.011 0.000 2.114 4 Y HA 0.019 4.569 4.550 -0.000 0.000 0.284 4 Y C 2.641 178.551 175.900 0.017 0.000 1.143 4 Y CA 2.076 60.185 58.100 0.015 0.000 1.135 4 Y CB -1.157 37.313 38.460 0.017 0.000 0.980 4 Y HN 0.781 nan 8.280 nan 0.000 0.499 5 A N 0.677 123.410 122.820 -0.146 0.000 1.892 5 A HA -0.304 4.016 4.320 -0.000 0.000 0.218 5 A C 2.164 179.623 177.584 -0.209 0.000 1.188 5 A CA 2.245 54.135 52.037 -0.244 0.000 0.631 5 A CB -0.977 18.008 19.000 -0.025 0.000 0.822 5 A HN 0.719 nan 8.150 nan 0.000 0.447 6 Q N -0.953 118.784 119.800 -0.105 0.000 2.124 6 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 6 Q C 2.412 178.353 176.000 -0.098 0.000 0.977 6 Q CA 1.339 57.096 55.803 -0.078 0.000 0.850 6 Q CB -0.390 28.328 28.738 -0.034 0.000 0.901 6 Q HN 0.711 nan 8.270 nan 0.000 0.429 7 A N 0.882 123.633 122.820 -0.116 0.000 1.972 7 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 7 A C 2.037 179.546 177.584 -0.126 0.000 1.169 7 A CA 0.939 52.919 52.037 -0.095 0.000 0.635 7 A CB -0.593 18.374 19.000 -0.055 0.000 0.810 7 A HN 0.289 nan 8.150 nan 0.000 0.446 8 L N -1.054 120.033 121.223 -0.226 0.000 2.131 8 L HA -0.250 4.089 4.340 -0.000 0.000 0.210 8 L C 2.735 179.540 176.870 -0.109 0.000 1.092 8 L CA 1.521 56.248 54.840 -0.189 0.000 0.759 8 L CB -0.559 41.331 42.059 -0.280 0.000 0.903 8 L HN 0.498 nan 8.230 nan 0.000 0.435 9 Q N -0.634 119.104 119.800 -0.102 0.000 2.297 9 Q HA -0.128 4.212 4.340 -0.000 0.000 0.204 9 Q C 2.417 178.386 176.000 -0.052 0.000 0.962 9 Q CA 1.409 57.170 55.803 -0.070 0.000 0.879 9 Q CB 0.045 28.746 28.738 -0.063 0.000 0.947 9 Q HN 0.567 nan 8.270 nan 0.000 0.462 10 S N -0.429 115.241 115.700 -0.050 0.000 2.428 10 S HA -0.023 4.447 4.470 -0.000 0.000 0.230 10 S C 0.976 175.560 174.600 -0.027 0.000 1.014 10 S CA -0.078 58.102 58.200 -0.034 0.000 0.957 10 S CB -0.188 62.995 63.200 -0.029 0.000 0.784 10 S HN 0.044 nan 8.310 nan 0.000 0.499 11 V N 4.599 124.497 119.914 -0.027 0.000 2.458 11 V HA 0.185 4.304 4.120 -0.000 0.000 0.287 11 V C -2.008 174.075 176.094 -0.018 0.000 1.009 11 V CA -1.276 61.015 62.300 -0.016 0.000 1.091 11 V CB -0.390 31.428 31.823 -0.009 0.000 0.960 11 V HN 0.381 nan 8.190 nan 0.000 0.476 12 P HA 0.017 nan 4.420 nan 0.000 0.264 12 P C 0.096 177.384 177.300 -0.020 0.000 1.183 12 P CA 0.037 63.127 63.100 -0.016 0.000 0.763 12 P CB 0.391 32.085 31.700 -0.009 0.000 0.807 13 E N 1.955 122.137 120.200 -0.029 0.000 2.415 13 E HA 0.014 4.364 4.350 -0.000 0.000 0.263 13 E C -0.545 176.034 176.600 -0.036 0.000 0.995 13 E CA -0.001 56.377 56.400 -0.038 0.000 0.915 13 E CB 0.223 29.894 29.700 -0.049 0.000 0.951 13 E HN 0.337 nan 8.360 nan 0.000 0.449 14 T N 5.637 120.172 114.554 -0.033 0.000 2.769 14 T HA 0.038 4.387 4.350 -0.000 0.000 0.293 14 T C -0.267 174.404 174.700 -0.047 0.000 0.931 14 T CA -0.140 61.945 62.100 -0.024 0.000 1.139 14 T CB 0.537 69.393 68.868 -0.019 0.000 0.881 14 T HN 0.406 nan 8.240 nan 0.000 0.532 15 Q N 2.646 122.412 119.800 -0.057 0.000 2.279 15 Q HA 0.427 4.767 4.340 -0.000 0.000 0.256 15 Q C -0.577 175.347 176.000 -0.128 0.000 0.937 15 Q CA -0.531 55.160 55.803 -0.187 0.000 0.933 15 Q CB 1.480 29.973 28.738 -0.408 0.000 1.189 15 Q HN 0.400 nan 8.270 nan 0.000 0.417 16 V N 1.534 121.375 119.914 -0.120 0.000 2.513 16 V HA 0.600 4.720 4.120 -0.000 0.000 0.299 16 V C -0.157 175.938 176.094 0.002 0.000 1.035 16 V CA -0.608 61.690 62.300 -0.003 0.000 0.889 16 V CB 1.710 33.524 31.823 -0.016 0.000 0.988 16 V HN 0.788 nan 8.190 nan 0.000 0.440 17 S N 3.427 119.196 115.700 0.116 0.000 2.546 17 S HA 0.568 5.038 4.470 -0.000 0.000 0.272 17 S C -1.228 173.415 174.600 0.070 0.000 1.140 17 S CA -0.626 57.644 58.200 0.117 0.000 0.920 17 S CB 2.067 65.446 63.200 0.298 0.000 1.083 17 S HN 0.806 nan 8.310 nan 0.000 0.476 18 Q N 2.758 122.581 119.800 0.039 0.000 2.274 18 Q HA 0.653 4.993 4.340 -0.000 0.000 0.260 18 Q C -1.164 174.848 176.000 0.019 0.000 0.974 18 Q CA -0.790 55.024 55.803 0.018 0.000 0.876 18 Q CB 1.317 30.060 28.738 0.008 0.000 1.297 18 Q HN 0.718 nan 8.270 nan 0.000 0.446 19 L N 1.773 123.003 121.223 0.011 0.000 2.448 19 L HA 0.263 4.603 4.340 -0.000 0.000 0.258 19 L C -0.542 176.340 176.870 0.021 0.000 1.104 19 L CA 0.137 54.989 54.840 0.019 0.000 0.800 19 L CB 1.114 43.185 42.059 0.020 0.000 1.241 19 L HN 0.647 nan 8.230 nan 0.000 0.472 20 D N 1.940 122.357 120.400 0.028 0.000 2.558 20 D HA 0.225 4.865 4.640 -0.000 0.000 0.221 20 D C 0.080 176.401 176.300 0.035 0.000 1.143 20 D CA 0.341 54.357 54.000 0.027 0.000 1.010 20 D CB 0.246 41.062 40.800 0.027 0.000 1.068 20 D HN 0.435 nan 8.370 nan 0.000 0.511 21 N N -0.569 118.149 118.700 0.029 0.000 2.529 21 N HA 0.011 4.751 4.740 -0.000 0.000 0.328 21 N C 1.107 176.623 175.510 0.011 0.000 0.606 21 N CA 0.599 53.669 53.050 0.034 0.000 1.182 21 N CB 1.266 39.782 38.487 0.049 0.000 1.946 21 N HN 0.400 nan 8.380 nan 0.000 1.584 22 G N 0.986 109.787 108.800 0.002 0.000 2.613 22 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.199 22 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.199 22 G C -0.284 174.602 174.900 -0.022 0.000 0.991 22 G CA -0.340 44.752 45.100 -0.014 0.000 0.756 22 G HN 0.165 nan 8.290 nan 0.000 0.515 23 L N 2.298 123.509 121.223 -0.020 0.000 2.500 23 L HA 0.399 4.739 4.340 -0.000 0.000 0.272 23 L C 0.574 177.410 176.870 -0.057 0.000 1.149 23 L CA -0.102 54.706 54.840 -0.053 0.000 0.897 23 L CB 0.263 42.282 42.059 -0.068 0.000 1.178 23 L HN 0.180 nan 8.230 nan 0.000 0.473 24 R N 3.120 123.584 120.500 -0.060 0.000 2.357 24 R HA 0.397 4.737 4.340 -0.000 0.000 0.296 24 R C -0.736 175.526 176.300 -0.064 0.000 1.052 24 R CA -0.315 55.759 56.100 -0.043 0.000 0.988 24 R CB 1.901 32.181 30.300 -0.032 0.000 1.025 24 R HN 0.459 nan 8.270 nan 0.000 0.469 25 V N 2.584 122.476 119.914 -0.036 0.000 2.376 25 V HA 0.787 4.906 4.120 -0.000 0.000 0.287 25 V C -1.131 174.981 176.094 0.030 0.000 1.015 25 V CA -0.259 62.006 62.300 -0.058 0.000 0.834 25 V CB 1.283 33.038 31.823 -0.114 0.000 1.001 25 V HN 0.879 nan 8.190 nan 0.000 0.428 26 A N 5.160 127.991 122.820 0.019 0.000 2.401 26 A HA 1.024 5.344 4.320 -0.000 0.000 0.310 26 A C -0.285 177.335 177.584 0.061 0.000 1.075 26 A CA -0.052 52.043 52.037 0.097 0.000 0.746 26 A CB 2.223 21.243 19.000 0.034 0.000 1.277 26 A HN 1.825 nan 8.150 nan 0.000 0.425 27 S N 0.253 116.041 115.700 0.145 0.000 2.579 27 S HA 0.696 5.165 4.470 -0.000 0.000 0.272 27 S C -1.170 173.476 174.600 0.076 0.000 1.141 27 S CA -0.618 57.640 58.200 0.096 0.000 0.843 27 S CB 1.862 65.135 63.200 0.120 0.000 1.122 27 S HN 0.831 nan 8.310 nan 0.000 0.468 28 E N 1.236 121.457 120.200 0.035 0.000 2.267 28 E HA 0.200 4.550 4.350 -0.000 0.000 0.248 28 E C -0.888 175.725 176.600 0.020 0.000 0.899 28 E CA -0.277 56.134 56.400 0.019 0.000 0.764 28 E CB 1.184 30.884 29.700 -0.000 0.000 1.227 28 E HN 0.716 nan 8.360 nan 0.000 0.421 29 Q N 3.035 122.852 119.800 0.028 0.000 2.313 29 Q HA 0.154 4.494 4.340 -0.000 0.000 0.266 29 Q C -0.352 175.656 176.000 0.014 0.000 0.989 29 Q CA 0.098 55.916 55.803 0.025 0.000 0.890 29 Q CB 0.873 29.630 28.738 0.032 0.000 1.200 29 Q HN 0.621 nan 8.270 nan 0.000 0.396 30 S N 1.597 117.304 115.700 0.012 0.000 2.788 30 S HA 0.398 4.868 4.470 -0.000 0.000 0.291 30 S C 0.325 174.931 174.600 0.009 0.000 1.061 30 S CA -0.206 57.999 58.200 0.008 0.000 0.923 30 S CB 1.299 64.502 63.200 0.005 0.000 1.339 30 S HN 0.513 nan 8.310 nan 0.000 0.591 31 S N -0.827 114.878 115.700 0.008 0.000 2.603 31 S HA 0.341 4.811 4.470 -0.000 0.000 0.232 31 S C 0.227 174.833 174.600 0.009 0.000 1.016 31 S CA -0.298 57.907 58.200 0.009 0.000 0.976 31 S CB -0.406 62.798 63.200 0.007 0.000 0.921 31 S HN 0.623 nan 8.310 nan 0.000 0.516 32 Q N 1.697 121.502 119.800 0.009 0.000 2.386 32 Q HA 0.110 4.450 4.340 -0.000 0.000 0.282 32 Q C -1.828 174.180 176.000 0.013 0.000 1.050 32 Q CA -0.893 54.916 55.803 0.010 0.000 0.918 32 Q CB 0.649 29.391 28.738 0.008 0.000 1.266 32 Q HN 0.175 nan 8.270 nan 0.000 0.423 33 P HA 0.009 nan 4.420 nan 0.000 0.240 33 P C -0.481 176.831 177.300 0.021 0.000 1.190 33 P CA 0.599 63.709 63.100 0.017 0.000 0.781 33 P CB 0.653 32.363 31.700 0.015 0.000 0.931 34 T N -0.196 114.371 114.554 0.022 0.000 2.948 34 T HA 0.550 4.900 4.350 -0.000 0.000 0.285 34 T C 0.007 174.725 174.700 0.030 0.000 1.019 34 T CA -0.312 61.806 62.100 0.028 0.000 1.013 34 T CB 1.255 70.139 68.868 0.027 0.000 1.117 34 T HN 0.150 nan 8.240 nan 0.000 0.533 35 C N -0.429 118.896 119.300 0.041 0.000 3.314 35 C HA 0.895 5.355 4.460 -0.000 0.000 0.344 35 C C -1.145 173.885 174.990 0.066 0.000 1.461 35 C CA -0.676 58.369 59.018 0.044 0.000 1.249 35 C CB 1.087 28.854 27.740 0.044 0.000 1.632 35 C HN 0.785 nan 8.230 nan 0.000 0.452 36 T N 1.515 116.112 114.554 0.073 0.000 3.011 36 T HA 0.639 4.989 4.350 -0.000 0.000 0.303 36 T C -0.787 173.998 174.700 0.141 0.000 0.997 36 T CA -0.304 61.866 62.100 0.116 0.000 1.007 36 T CB 1.363 70.282 68.868 0.085 0.000 1.017 36 T HN 1.103 nan 8.240 nan 0.000 0.443 37 V N 1.300 121.328 119.914 0.191 0.000 2.628 37 V HA 1.053 5.173 4.120 -0.000 0.000 0.306 37 V C 0.428 176.712 176.094 0.315 0.000 1.045 37 V CA -0.672 61.752 62.300 0.206 0.000 0.905 37 V CB 1.682 33.597 31.823 0.154 0.000 0.997 37 V HN 1.110 nan 8.190 nan 0.000 0.436 38 G N 1.296 110.330 108.800 0.390 0.000 2.623 38 G HA2 0.589 4.549 3.960 -0.000 0.000 0.290 38 G HA3 0.589 4.549 3.960 -0.000 0.000 0.290 38 G C -1.994 173.160 174.900 0.425 0.000 1.437 38 G CA -0.573 44.796 45.100 0.449 0.000 0.798 38 G HN 0.630 nan 8.290 nan 0.000 0.488 39 V N 1.221 121.263 119.914 0.213 0.000 2.378 39 V HA 0.472 4.592 4.120 -0.000 0.000 0.288 39 V C -0.652 175.457 176.094 0.026 0.000 1.016 39 V CA -0.629 61.778 62.300 0.179 0.000 0.840 39 V CB 1.370 33.290 31.823 0.163 0.000 0.994 39 V HN 0.644 nan 8.190 nan 0.000 0.431 40 W N 5.790 127.050 121.300 -0.067 0.000 2.433 40 W HA 0.661 5.321 4.660 -0.000 0.000 0.315 40 W C -0.610 175.817 176.519 -0.152 0.000 1.087 40 W CA -0.540 56.724 57.345 -0.135 0.000 1.205 40 W CB 1.827 31.187 29.460 -0.168 0.000 1.288 40 W HN 0.407 nan 8.180 nan 0.000 0.504 41 I N 2.442 122.962 120.570 -0.083 0.000 2.509 41 I HA 0.066 4.236 4.170 -0.000 0.000 0.293 41 I C 0.031 176.127 176.117 -0.035 0.000 1.020 41 I CA -0.735 60.486 61.300 -0.131 0.000 1.088 41 I CB 1.972 39.763 38.000 -0.349 0.000 1.267 41 I HN 0.152 nan 8.210 nan 0.000 0.430 42 D N 5.142 125.527 120.400 -0.024 0.000 2.982 42 D HA 0.323 4.963 4.640 -0.000 0.000 0.238 42 D C -0.202 176.001 176.300 -0.162 0.000 1.168 42 D CA 0.403 54.436 54.000 0.055 0.000 0.947 42 D CB 0.065 40.896 40.800 0.051 0.000 1.147 42 D HN 0.537 nan 8.370 nan 0.000 0.450 43 A N -0.193 122.555 122.820 -0.120 0.000 2.356 43 A HA 0.784 5.104 4.320 -0.000 0.000 0.310 43 A C 0.486 178.103 177.584 0.054 0.000 1.075 43 A CA -0.353 51.541 52.037 -0.238 0.000 0.746 43 A CB 1.829 20.708 19.000 -0.201 0.000 1.221 43 A HN 0.311 nan 8.150 nan 0.000 0.443 44 G N -0.166 108.753 108.800 0.198 0.000 3.198 44 G HA2 0.504 4.464 3.960 -0.000 0.000 0.166 44 G HA3 0.504 4.464 3.960 -0.000 0.000 0.166 44 G C 0.588 175.618 174.900 0.216 0.000 1.134 44 G CA 0.639 45.866 45.100 0.212 0.000 0.941 44 G HN 1.524 nan 8.290 nan 0.000 0.639 45 S N -1.366 114.407 115.700 0.122 0.000 2.649 45 S HA 0.144 4.614 4.470 -0.000 0.000 0.246 45 S C 1.650 176.255 174.600 0.007 0.000 1.057 45 S CA 0.415 58.657 58.200 0.071 0.000 1.051 45 S CB 0.425 63.629 63.200 0.007 0.000 1.018 45 S HN 0.460 nan 8.310 nan 0.000 0.569 46 R N 0.241 120.701 120.500 -0.068 0.000 2.285 46 R HA 0.059 4.399 4.340 -0.000 0.000 0.213 46 R C 0.566 176.728 176.300 -0.229 0.000 1.068 46 R CA 1.013 56.984 56.100 -0.216 0.000 1.004 46 R CB -0.234 29.853 30.300 -0.355 0.000 0.873 46 R HN 0.548 nan 8.270 nan 0.000 0.467 47 Y N 0.910 121.191 120.300 -0.032 0.000 2.466 47 Y HA 0.090 4.640 4.550 -0.000 0.000 0.272 47 Y C 0.403 176.346 175.900 0.072 0.000 1.169 47 Y CA -0.181 57.921 58.100 0.003 0.000 1.285 47 Y CB 0.286 38.668 38.460 -0.130 0.000 1.078 47 Y HN 0.173 nan 8.280 nan 0.000 0.523 48 E N -0.998 119.313 120.200 0.186 0.000 2.250 48 E HA 0.297 4.646 4.350 -0.000 0.000 0.269 48 E C 0.168 176.829 176.600 0.101 0.000 1.018 48 E CA -0.082 56.422 56.400 0.173 0.000 0.873 48 E CB 1.658 31.449 29.700 0.151 0.000 1.134 48 E HN -0.027 nan 8.360 nan 0.000 0.403 49 S N 1.172 116.933 115.700 0.101 0.000 2.355 49 S HA -0.146 4.323 4.470 -0.000 0.000 0.210 49 S C 1.217 175.838 174.600 0.036 0.000 1.035 49 S CA 1.415 59.654 58.200 0.065 0.000 1.011 49 S CB -0.210 63.030 63.200 0.066 0.000 1.000 49 S HN 0.849 nan 8.310 nan 0.000 0.423 50 E N -0.247 119.970 120.200 0.028 0.000 1.828 50 E HA 0.010 4.360 4.350 -0.000 0.000 0.253 50 E C -0.587 176.019 176.600 0.011 0.000 1.065 50 E CA 0.013 56.421 56.400 0.014 0.000 1.718 50 E CB -0.350 29.356 29.700 0.011 0.000 3.776 50 E HN 0.263 nan 8.360 nan 0.000 0.951 51 K N 1.094 121.502 120.400 0.014 0.000 2.284 51 K HA 0.338 4.658 4.320 -0.000 0.000 0.287 51 K C 0.136 176.744 176.600 0.014 0.000 1.081 51 K CA 0.403 56.695 56.287 0.008 0.000 0.910 51 K CB 0.896 33.400 32.500 0.007 0.000 1.088 51 K HN 0.340 nan 8.250 nan 0.000 0.478 52 N N 2.990 121.691 118.700 0.002 0.000 2.459 52 N HA -0.201 4.539 4.740 -0.000 0.000 0.273 52 N C -0.908 174.585 175.510 -0.028 0.000 1.655 52 N CA 0.101 53.149 53.050 -0.002 0.000 3.288 52 N CB -0.875 37.642 38.487 0.051 0.000 1.516 52 N HN 0.867 nan 8.380 nan 0.000 1.133 53 N N 0.715 119.411 118.700 -0.006 0.000 1.920 53 N HA 0.008 4.748 4.740 -0.000 0.000 0.307 53 N C 0.963 176.464 175.510 -0.014 0.000 1.305 53 N CA 1.859 54.902 53.050 -0.012 0.000 0.800 53 N CB -0.146 38.338 38.487 -0.005 0.000 1.035 53 N HN 0.622 nan 8.380 nan 0.000 0.498 54 G N 1.554 110.343 108.800 -0.018 0.000 2.231 54 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.206 54 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.206 54 G C 0.892 175.815 174.900 0.037 0.000 0.996 54 G CA 0.413 45.541 45.100 0.046 0.000 0.645 54 G HN 0.847 nan 8.290 nan 0.000 0.498 55 A N 0.560 123.285 122.820 -0.158 0.000 1.884 55 A HA 0.180 4.499 4.320 -0.000 0.000 0.219 55 A C 2.796 180.117 177.584 -0.439 0.000 1.197 55 A CA 2.885 54.678 52.037 -0.407 0.000 0.637 55 A CB -1.155 17.367 19.000 -0.798 0.000 0.827 55 A HN 1.660 nan 8.150 nan 0.000 0.450 56 G N -2.673 105.849 108.800 -0.463 0.000 2.403 56 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.216 56 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.216 56 G C 1.544 176.509 174.900 0.107 0.000 1.154 56 G CA 1.110 46.154 45.100 -0.092 0.000 0.784 56 G HN 0.539 nan 8.290 nan 0.000 0.538 57 Y N 0.346 120.648 120.300 0.002 0.000 2.274 57 Y HA -0.023 4.527 4.550 -0.000 0.000 0.290 57 Y C 2.210 178.166 175.900 0.094 0.000 1.145 57 Y CA 1.108 59.238 58.100 0.051 0.000 1.203 57 Y CB -0.319 38.150 38.460 0.015 0.000 0.984 57 Y HN 0.211 nan 8.280 nan 0.000 0.533 58 F N -1.292 118.625 119.950 -0.054 0.000 2.206 58 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 58 F C 2.180 177.920 175.800 -0.101 0.000 1.090 58 F CA 1.159 59.073 58.000 -0.143 0.000 1.323 58 F CB -0.144 38.782 39.000 -0.124 0.000 1.028 58 F HN -0.168 nan 8.300 nan 0.000 0.492 59 V N 0.143 120.160 119.914 0.171 0.000 2.427 59 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 59 V C 2.258 178.386 176.094 0.056 0.000 1.051 59 V CA 2.151 64.514 62.300 0.104 0.000 1.048 59 V CB -0.630 31.243 31.823 0.084 0.000 0.666 59 V HN 0.386 nan 8.190 nan 0.000 0.456 60 E N -0.476 119.744 120.200 0.033 0.000 2.097 60 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 60 E C 2.190 178.641 176.600 -0.249 0.000 1.000 60 E CA 1.783 58.126 56.400 -0.095 0.000 0.804 60 E CB -0.199 29.398 29.700 -0.172 0.000 0.740 60 E HN 0.724 nan 8.360 nan 0.000 0.454 61 H N -0.077 118.795 119.070 -0.329 0.000 2.319 61 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 61 H C 2.360 177.564 175.328 -0.207 0.000 1.092 61 H CA 1.559 57.418 56.048 -0.315 0.000 1.302 61 H CB 0.021 29.543 29.762 -0.400 0.000 1.373 61 H HN 0.239 nan 8.280 nan 0.000 0.497 62 L N 0.197 121.421 121.223 0.001 0.000 2.395 62 L HA -0.017 4.323 4.340 -0.000 0.000 0.218 62 L C 2.863 179.689 176.870 -0.074 0.000 1.130 62 L CA 0.416 55.254 54.840 -0.003 0.000 0.826 62 L CB -0.265 41.829 42.059 0.058 0.000 0.941 62 L HN 0.201 nan 8.230 nan 0.000 0.451 63 A N 0.445 123.154 122.820 -0.184 0.000 1.948 63 A HA -0.191 4.129 4.320 -0.000 0.000 0.220 63 A C 1.810 179.343 177.584 -0.086 0.000 1.177 63 A CA 1.616 53.492 52.037 -0.269 0.000 0.636 63 A CB -0.722 17.986 19.000 -0.486 0.000 0.815 63 A HN 0.498 nan 8.150 nan 0.000 0.449 64 F N -1.395 118.524 119.950 -0.053 0.000 2.647 64 F HA 0.197 4.724 4.527 -0.000 0.000 0.300 64 F C 1.114 176.882 175.800 -0.053 0.000 1.106 64 F CA -0.444 57.518 58.000 -0.063 0.000 1.313 64 F CB 0.613 39.577 39.000 -0.060 0.000 1.007 64 F HN -0.000 nan 8.300 nan 0.000 0.536 65 K N 1.194 121.650 120.400 0.094 0.000 2.397 65 K HA 0.378 4.698 4.320 -0.000 0.000 0.202 65 K C 0.497 177.114 176.600 0.028 0.000 1.022 65 K CA 0.173 56.489 56.287 0.049 0.000 1.141 65 K CB 0.866 33.381 32.500 0.026 0.000 0.857 65 K HN 0.325 nan 8.250 nan 0.000 0.514 66 G N 1.382 110.199 108.800 0.028 0.000 2.462 66 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.424 66 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.424 66 G C -0.416 174.481 174.900 -0.005 0.000 1.573 66 G CA -0.577 44.527 45.100 0.007 0.000 0.913 66 G HN 0.060 nan 8.290 nan 0.000 0.672 67 T N -1.112 113.433 114.554 -0.014 0.000 2.841 67 T HA 0.680 5.029 4.350 -0.000 0.000 0.276 67 T C 1.273 175.958 174.700 -0.025 0.000 1.003 67 T CA -0.284 61.801 62.100 -0.025 0.000 0.995 67 T CB 1.928 70.775 68.868 -0.034 0.000 1.260 67 T HN 0.479 nan 8.240 nan 0.000 0.581 68 K N 0.071 120.454 120.400 -0.028 0.000 2.228 68 K HA 0.088 4.408 4.320 -0.000 0.000 0.202 68 K C 1.580 178.165 176.600 -0.024 0.000 1.051 68 K CA 1.086 57.358 56.287 -0.025 0.000 0.960 68 K CB -0.153 32.332 32.500 -0.026 0.000 0.743 68 K HN 0.540 nan 8.250 nan 0.000 0.458 69 N N 0.108 118.791 118.700 -0.028 0.000 2.405 69 N HA 0.026 4.766 4.740 -0.000 0.000 0.175 69 N C -0.346 175.148 175.510 -0.027 0.000 1.051 69 N CA 0.339 53.373 53.050 -0.027 0.000 0.899 69 N CB 0.494 38.963 38.487 -0.030 0.000 1.000 69 N HN -0.095 nan 8.380 nan 0.000 0.451 70 R N 0.350 120.833 120.500 -0.028 0.000 2.467 70 R HA 0.344 4.683 4.340 -0.000 0.000 0.299 70 R C -2.659 173.629 176.300 -0.021 0.000 1.120 70 R CA -1.565 54.519 56.100 -0.027 0.000 0.940 70 R CB 1.963 32.242 30.300 -0.035 0.000 1.161 70 R HN 0.057 nan 8.270 nan 0.000 0.506 71 P HA 0.001 nan 4.420 nan 0.000 0.306 71 P C 1.123 178.418 177.300 -0.009 0.000 1.301 71 P CA -0.096 62.996 63.100 -0.013 0.000 0.744 71 P CB 0.373 32.065 31.700 -0.012 0.000 1.400 72 G N 0.654 109.451 108.800 -0.006 0.000 2.869 72 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.236 72 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.236 72 G C 1.010 175.909 174.900 -0.000 0.000 1.134 72 G CA 2.046 47.145 45.100 -0.001 0.000 0.748 72 G HN 0.758 nan 8.290 nan 0.000 0.644 73 N N -0.362 118.334 118.700 -0.006 0.000 2.082 73 N HA 0.399 5.139 4.740 -0.000 0.000 0.228 73 N C 1.817 177.315 175.510 -0.019 0.000 1.341 73 N CA 0.997 54.041 53.050 -0.010 0.000 0.873 73 N CB -0.234 38.247 38.487 -0.010 0.000 1.137 73 N HN 0.377 nan 8.380 nan 0.000 0.505 74 A N 1.402 124.210 122.820 -0.021 0.000 1.940 74 A HA -0.071 4.249 4.320 -0.000 0.000 0.219 74 A C 2.156 179.717 177.584 -0.039 0.000 1.176 74 A CA 1.302 53.323 52.037 -0.028 0.000 0.631 74 A CB -0.607 18.377 19.000 -0.026 0.000 0.814 74 A HN 0.279 nan 8.150 nan 0.000 0.446 75 L N 0.179 121.379 121.223 -0.039 0.000 1.989 75 L HA -0.220 4.120 4.340 -0.000 0.000 0.211 75 L C 2.183 179.006 176.870 -0.079 0.000 1.071 75 L CA 2.702 57.507 54.840 -0.059 0.000 0.749 75 L CB -0.748 41.281 42.059 -0.050 0.000 0.890 75 L HN 0.542 nan 8.230 nan 0.000 0.431 76 E N -0.263 119.896 120.200 -0.067 0.000 2.049 76 E HA -0.284 4.066 4.350 -0.000 0.000 0.198 76 E C 2.136 178.689 176.600 -0.078 0.000 1.007 76 E CA 1.838 58.190 56.400 -0.081 0.000 0.809 76 E CB -0.240 29.428 29.700 -0.053 0.000 0.749 76 E HN 0.518 nan 8.360 nan 0.000 0.450 77 K N 0.612 120.977 120.400 -0.057 0.000 2.160 77 K HA -0.203 4.117 4.320 -0.000 0.000 0.206 77 K C 2.028 178.593 176.600 -0.058 0.000 1.047 77 K CA 1.211 57.467 56.287 -0.052 0.000 0.930 77 K CB -0.078 32.399 32.500 -0.039 0.000 0.720 77 K HN 0.245 nan 8.250 nan 0.000 0.450 78 E N 0.240 120.402 120.200 -0.064 0.000 2.051 78 E HA -0.097 4.253 4.350 -0.000 0.000 0.189 78 E C 2.148 178.702 176.600 -0.077 0.000 0.979 78 E CA 0.734 57.096 56.400 -0.064 0.000 0.803 78 E CB 0.091 29.753 29.700 -0.063 0.000 0.761 78 E HN 0.012 nan 8.360 nan 0.000 0.451 79 V N 2.011 121.864 119.914 -0.101 0.000 2.287 79 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 79 V C 2.086 178.104 176.094 -0.126 0.000 1.053 79 V CA 1.987 64.214 62.300 -0.121 0.000 1.027 79 V CB -0.531 31.191 31.823 -0.169 0.000 0.646 79 V HN 0.245 nan 8.190 nan 0.000 0.447 80 E N 0.254 120.377 120.200 -0.128 0.000 2.051 80 E HA -0.183 4.167 4.350 -0.000 0.000 0.192 80 E C 2.321 178.866 176.600 -0.090 0.000 0.991 80 E CA 1.621 57.945 56.400 -0.128 0.000 0.799 80 E CB -0.288 29.348 29.700 -0.107 0.000 0.748 80 E HN 0.499 nan 8.360 nan 0.000 0.449 81 S N 0.940 116.599 115.700 -0.068 0.000 2.469 81 S HA -0.118 4.351 4.470 -0.000 0.000 0.238 81 S C 1.847 176.422 174.600 -0.040 0.000 0.998 81 S CA 1.109 59.280 58.200 -0.048 0.000 0.957 81 S CB -0.146 63.031 63.200 -0.038 0.000 0.764 81 S HN 0.368 nan 8.310 nan 0.000 0.514 82 M N -1.202 118.370 119.600 -0.047 0.000 2.333 82 M HA 0.475 4.955 4.480 -0.000 0.000 0.257 82 M C 1.118 177.402 176.300 -0.026 0.000 1.078 82 M CA 0.495 55.777 55.300 -0.030 0.000 1.005 82 M CB 0.155 32.740 32.600 -0.026 0.000 1.444 82 M HN 0.147 nan 8.290 nan 0.000 0.496 83 G N 1.378 110.148 108.800 -0.051 0.000 2.143 83 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.248 83 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.248 83 G C 0.216 175.090 174.900 -0.043 0.000 0.991 83 G CA 0.188 45.261 45.100 -0.046 0.000 0.689 83 G HN 0.936 nan 8.290 nan 0.000 0.522 84 A N -0.733 122.044 122.820 -0.071 0.000 2.259 84 A HA 0.790 5.110 4.320 -0.000 0.000 0.278 84 A C 0.029 177.510 177.584 -0.172 0.000 1.107 84 A CA -0.035 51.990 52.037 -0.021 0.000 0.828 84 A CB 0.565 19.554 19.000 -0.020 0.000 1.111 84 A HN 0.699 nan 8.150 nan 0.000 0.498 85 H N -1.488 117.572 119.070 -0.016 0.000 2.667 85 H HA 0.558 5.114 4.556 -0.000 0.000 0.353 85 H C -1.194 174.089 175.328 -0.074 0.000 1.072 85 H CA -0.319 55.711 56.048 -0.031 0.000 1.214 85 H CB 1.635 31.409 29.762 0.019 0.000 1.600 85 H HN 0.515 nan 8.280 nan 0.000 0.527 86 L N 3.309 124.470 121.223 -0.104 0.000 2.325 86 L HA 0.482 4.822 4.340 -0.000 0.000 0.281 86 L C -0.916 175.788 176.870 -0.276 0.000 1.004 86 L CA -0.075 54.596 54.840 -0.282 0.000 0.823 86 L CB 0.696 42.427 42.059 -0.547 0.000 1.236 86 L HN 0.690 nan 8.230 nan 0.000 0.415 87 N N 3.475 121.974 118.700 -0.335 0.000 2.761 87 N HA 0.929 5.669 4.740 -0.000 0.000 0.283 87 N C -1.727 173.607 175.510 -0.294 0.000 1.377 87 N CA -0.193 52.693 53.050 -0.273 0.000 0.791 87 N CB 2.478 40.752 38.487 -0.354 0.000 1.540 87 N HN 0.796 nan 8.380 nan 0.000 0.539 88 A N 0.348 123.085 122.820 -0.138 0.000 2.597 88 A HA 0.574 4.894 4.320 -0.000 0.000 0.292 88 A C -2.137 175.431 177.584 -0.027 0.000 1.057 88 A CA -0.574 51.364 52.037 -0.165 0.000 0.674 88 A CB 0.790 19.753 19.000 -0.062 0.000 1.278 88 A HN 0.745 nan 8.150 nan 0.000 0.416 89 Y N -1.305 118.866 120.300 -0.214 0.000 2.670 89 Y HA 0.848 5.398 4.550 -0.000 0.000 0.334 89 Y C -0.576 175.267 175.900 -0.094 0.000 1.185 89 Y CA -0.591 57.460 58.100 -0.082 0.000 1.053 89 Y CB 1.344 39.831 38.460 0.045 0.000 1.298 89 Y HN 1.180 nan 8.280 nan 0.000 0.459 90 S N 0.383 116.245 115.700 0.269 0.000 2.592 90 S HA 0.601 5.071 4.470 -0.000 0.000 0.275 90 S C -0.769 173.975 174.600 0.239 0.000 1.169 90 S CA -0.401 57.910 58.200 0.186 0.000 0.958 90 S CB 1.156 64.433 63.200 0.128 0.000 1.095 90 S HN 1.144 nan 8.310 nan 0.000 0.471 91 T N -0.196 114.505 114.554 0.244 0.000 2.819 91 T HA 0.530 4.879 4.350 -0.000 0.000 0.271 91 T C 0.897 175.675 174.700 0.129 0.000 0.986 91 T CA -1.052 61.170 62.100 0.203 0.000 0.989 91 T CB 0.786 69.829 68.868 0.291 0.000 1.396 91 T HN 0.476 nan 8.240 nan 0.000 0.597 92 R N -0.003 120.559 120.500 0.103 0.000 2.236 92 R HA 0.152 4.492 4.340 -0.000 0.000 0.208 92 R C 1.717 178.017 176.300 0.001 0.000 1.036 92 R CA 1.011 57.107 56.100 -0.007 0.000 1.001 92 R CB 0.024 30.226 30.300 -0.164 0.000 0.896 92 R HN 0.725 nan 8.270 nan 0.000 0.464 93 E N -0.977 119.246 120.200 0.039 0.000 2.639 93 E HA 0.081 4.431 4.350 -0.000 0.000 0.225 93 E C -0.732 175.702 176.600 -0.277 0.000 0.921 93 E CA -0.061 56.275 56.400 -0.107 0.000 1.184 93 E CB 0.732 30.346 29.700 -0.144 0.000 1.160 93 E HN 0.167 nan 8.360 nan 0.000 0.547 94 H N -1.032 118.159 119.070 0.202 0.000 2.930 94 H HA 0.414 4.970 4.556 -0.000 0.000 0.371 94 H C -0.923 174.397 175.328 -0.013 0.000 1.169 94 H CA -0.456 55.661 56.048 0.115 0.000 1.157 94 H CB 2.029 31.904 29.762 0.188 0.000 1.789 94 H HN -0.135 nan 8.280 nan 0.000 0.547 95 T N 1.176 115.704 114.554 -0.044 0.000 2.893 95 T HA 0.780 5.130 4.350 -0.000 0.000 0.293 95 T C -0.691 173.586 174.700 -0.705 0.000 1.027 95 T CA -0.665 61.228 62.100 -0.344 0.000 0.988 95 T CB 2.018 70.750 68.868 -0.227 0.000 1.043 95 T HN 0.738 nan 8.240 nan 0.000 0.461 96 A N 2.256 124.397 122.820 -1.133 0.000 2.549 96 A HA 0.809 5.129 4.320 -0.000 0.000 0.297 96 A C -2.177 174.713 177.584 -1.158 0.000 1.061 96 A CA -0.778 50.421 52.037 -1.397 0.000 0.690 96 A CB 1.272 18.986 19.000 -2.143 0.000 1.287 96 A HN 0.820 nan 8.150 nan 0.000 0.402 97 Y N 1.012 120.985 120.300 -0.544 0.000 2.329 97 Y HA 0.550 5.100 4.550 -0.000 0.000 0.328 97 Y C -0.679 175.119 175.900 -0.171 0.000 0.992 97 Y CA -0.484 57.481 58.100 -0.225 0.000 1.151 97 Y CB 1.763 40.221 38.460 -0.004 0.000 1.150 97 Y HN 0.740 nan 8.280 nan 0.000 0.450 98 Y N 1.001 121.309 120.300 0.014 0.000 2.512 98 Y HA 0.868 5.418 4.550 -0.000 0.000 0.348 98 Y C -1.333 174.616 175.900 0.082 0.000 0.990 98 Y CA -2.026 56.110 58.100 0.059 0.000 1.033 98 Y CB 1.305 39.841 38.460 0.125 0.000 1.259 98 Y HN 0.392 nan 8.280 nan 0.000 0.461 99 I N 3.500 124.219 120.570 0.249 0.000 2.404 99 I HA 0.374 4.544 4.170 -0.000 0.000 0.293 99 I C -0.608 175.644 176.117 0.226 0.000 0.992 99 I CA -1.008 60.379 61.300 0.144 0.000 1.149 99 I CB 2.014 40.050 38.000 0.060 0.000 1.315 99 I HN 0.680 nan 8.210 nan 0.000 0.446 100 K N 6.374 126.904 120.400 0.217 0.000 2.339 100 K HA 0.820 5.140 4.320 -0.000 0.000 0.264 100 K C -1.323 175.370 176.600 0.156 0.000 0.986 100 K CA -0.231 56.178 56.287 0.204 0.000 0.866 100 K CB 1.460 34.098 32.500 0.229 0.000 1.103 100 K HN 0.803 nan 8.250 nan 0.000 0.441 101 A N 3.609 126.496 122.820 0.113 0.000 2.588 101 A HA 0.447 4.767 4.320 -0.000 0.000 0.290 101 A C -1.707 175.915 177.584 0.063 0.000 1.136 101 A CA -0.874 51.214 52.037 0.084 0.000 0.681 101 A CB 0.778 19.813 19.000 0.058 0.000 1.282 101 A HN 0.621 nan 8.150 nan 0.000 0.421 102 L N 0.716 121.969 121.223 0.049 0.000 2.483 102 L HA 0.203 4.543 4.340 -0.000 0.000 0.276 102 L C 1.758 178.648 176.870 0.033 0.000 1.213 102 L CA 1.122 55.985 54.840 0.038 0.000 0.843 102 L CB 0.665 42.741 42.059 0.029 0.000 1.107 102 L HN 0.808 nan 8.230 nan 0.000 0.487 103 S N 1.471 117.189 115.700 0.030 0.000 2.368 103 S HA -0.178 4.292 4.470 -0.000 0.000 0.225 103 S C 1.652 176.267 174.600 0.025 0.000 1.030 103 S CA 1.681 59.898 58.200 0.028 0.000 0.999 103 S CB -0.148 63.067 63.200 0.025 0.000 0.844 103 S HN 0.659 nan 8.310 nan 0.000 0.459 104 K N 1.309 121.722 120.400 0.021 0.000 2.074 104 K HA -0.124 4.196 4.320 -0.000 0.000 0.209 104 K C 1.112 177.724 176.600 0.019 0.000 1.048 104 K CA 1.522 57.821 56.287 0.019 0.000 0.926 104 K CB -0.308 32.202 32.500 0.015 0.000 0.713 104 K HN 0.213 nan 8.250 nan 0.000 0.444 105 D N 0.927 121.338 120.400 0.019 0.000 2.392 105 D HA -0.074 4.566 4.640 -0.000 0.000 0.228 105 D C 1.496 177.807 176.300 0.018 0.000 1.003 105 D CA 0.247 54.256 54.000 0.014 0.000 0.917 105 D CB -0.096 40.711 40.800 0.011 0.000 0.890 105 D HN 0.042 nan 8.370 nan 0.000 0.532 106 L N 1.316 122.555 121.223 0.027 0.000 2.021 106 L HA -0.157 4.182 4.340 -0.000 0.000 0.215 106 L C -0.869 176.020 176.870 0.032 0.000 1.074 106 L CA 2.183 57.044 54.840 0.034 0.000 0.760 106 L CB -1.303 40.779 42.059 0.037 0.000 0.889 106 L HN 0.001 nan 8.230 nan 0.000 0.433 107 P HA -0.208 nan 4.420 nan 0.000 0.215 107 P C 1.503 178.792 177.300 -0.018 0.000 1.157 107 P CA 1.620 64.744 63.100 0.039 0.000 0.874 107 P CB -0.023 31.707 31.700 0.049 0.000 0.790 108 K N -0.100 120.284 120.400 -0.026 0.000 2.057 108 K HA -0.030 4.290 4.320 -0.000 0.000 0.206 108 K C 1.983 178.537 176.600 -0.077 0.000 1.050 108 K CA 1.502 57.751 56.287 -0.063 0.000 0.935 108 K CB -1.178 31.297 32.500 -0.041 0.000 0.715 108 K HN -0.072 nan 8.250 nan 0.000 0.439 109 A N 0.083 122.884 122.820 -0.033 0.000 1.908 109 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 109 A C 2.289 179.871 177.584 -0.004 0.000 1.181 109 A CA 1.931 53.960 52.037 -0.013 0.000 0.627 109 A CB -0.795 18.221 19.000 0.026 0.000 0.818 109 A HN 0.133 nan 8.150 nan 0.000 0.445 110 V N -0.099 119.819 119.914 0.006 0.000 2.307 110 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 110 V C 2.515 178.542 176.094 -0.112 0.000 1.045 110 V CA 2.201 64.540 62.300 0.064 0.000 1.024 110 V CB -0.710 31.196 31.823 0.138 0.000 0.651 110 V HN 0.771 nan 8.190 nan 0.000 0.449 111 E N 0.128 120.110 120.200 -0.363 0.000 2.058 111 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 111 E C 2.249 178.655 176.600 -0.324 0.000 0.997 111 E CA 1.594 57.603 56.400 -0.653 0.000 0.801 111 E CB -0.130 29.190 29.700 -0.633 0.000 0.746 111 E HN 0.554 nan 8.360 nan 0.000 0.450 112 L N 0.238 121.345 121.223 -0.192 0.000 2.017 112 L HA -0.202 4.137 4.340 -0.000 0.000 0.208 112 L C 2.641 179.447 176.870 -0.107 0.000 1.073 112 L CA 0.462 55.221 54.840 -0.134 0.000 0.745 112 L CB -0.404 41.590 42.059 -0.109 0.000 0.894 112 L HN 0.269 nan 8.230 nan 0.000 0.432 113 L N 0.046 121.237 121.223 -0.052 0.000 2.079 113 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 113 L C 2.703 179.570 176.870 -0.005 0.000 1.081 113 L CA 2.006 56.870 54.840 0.038 0.000 0.752 113 L CB -1.160 41.007 42.059 0.180 0.000 0.896 113 L HN 0.179 nan 8.230 nan 0.000 0.433 114 A N -1.014 121.680 122.820 -0.210 0.000 1.858 114 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 114 A C 2.178 179.593 177.584 -0.281 0.000 1.190 114 A CA 1.775 53.469 52.037 -0.572 0.000 0.617 114 A CB -0.862 17.614 19.000 -0.873 0.000 0.827 114 A HN 0.419 nan 8.150 nan 0.000 0.443 115 D N 0.022 120.298 120.400 -0.206 0.000 2.133 115 D HA -0.157 4.483 4.640 -0.000 0.000 0.195 115 D C 1.757 178.003 176.300 -0.092 0.000 0.997 115 D CA 1.527 55.450 54.000 -0.128 0.000 0.840 115 D CB -0.256 40.479 40.800 -0.108 0.000 0.947 115 D HN 0.512 nan 8.370 nan 0.000 0.452 116 I N -0.432 120.087 120.570 -0.086 0.000 2.286 116 I HA -0.163 4.007 4.170 -0.000 0.000 0.245 116 I C 2.423 178.471 176.117 -0.115 0.000 1.104 116 I CA 0.450 61.698 61.300 -0.086 0.000 1.397 116 I CB -0.052 37.908 38.000 -0.065 0.000 1.072 116 I HN -0.095 nan 8.210 nan 0.000 0.417 117 V N 0.023 119.900 119.914 -0.063 0.000 3.461 117 V HA -0.107 4.013 4.120 -0.000 0.000 0.267 117 V C 1.669 177.849 176.094 0.144 0.000 1.186 117 V CA 1.496 63.840 62.300 0.073 0.000 1.154 117 V CB -0.102 31.829 31.823 0.181 0.000 0.802 117 V HN 0.485 nan 8.190 nan 0.000 0.474 118 Q N -0.949 118.870 119.800 0.031 0.000 2.546 118 Q HA 0.225 4.564 4.340 -0.000 0.000 0.203 118 Q C 0.831 176.825 176.000 -0.010 0.000 0.740 118 Q CA 0.216 56.038 55.803 0.032 0.000 0.879 118 Q CB 0.332 29.069 28.738 -0.002 0.000 1.265 118 Q HN 0.505 nan 8.270 nan 0.000 0.585 119 N N 0.879 119.557 118.700 -0.037 0.000 2.802 119 N HA 0.168 4.908 4.740 -0.000 0.000 0.288 119 N C -0.850 174.634 175.510 -0.043 0.000 1.268 119 N CA -0.423 52.603 53.050 -0.040 0.000 1.035 119 N CB 0.385 38.846 38.487 -0.043 0.000 1.353 119 N HN 0.146 nan 8.380 nan 0.000 0.522 120 C N 1.046 120.317 119.300 -0.050 0.000 2.632 120 C HA 0.129 4.589 4.460 -0.000 0.000 0.415 120 C C 0.977 175.941 174.990 -0.043 0.000 1.332 120 C CA -0.141 58.844 59.018 -0.054 0.000 1.874 120 C CB -0.525 27.167 27.740 -0.080 0.000 2.596 120 C HN 0.346 nan 8.230 nan 0.000 0.590 121 S N 6.768 122.449 115.700 -0.032 0.000 3.489 121 S HA 0.251 4.721 4.470 -0.000 0.000 0.227 121 S C 0.112 174.700 174.600 -0.019 0.000 1.360 121 S CA -0.268 57.918 58.200 -0.024 0.000 0.934 121 S CB -0.329 62.860 63.200 -0.018 0.000 1.410 121 S HN 0.699 nan 8.310 nan 0.000 0.483 122 L N 2.941 124.149 121.223 -0.024 0.000 2.388 122 L HA 0.126 4.465 4.340 -0.000 0.000 0.252 122 L C 0.734 177.597 176.870 -0.012 0.000 1.357 122 L CA 0.131 54.962 54.840 -0.015 0.000 1.214 122 L CB -0.659 41.382 42.059 -0.030 0.000 1.392 122 L HN 0.407 nan 8.230 nan 0.000 0.432 123 E N 1.476 121.674 120.200 -0.003 0.000 2.324 123 E HA -0.030 4.320 4.350 -0.000 0.000 0.271 123 E C 0.321 176.923 176.600 0.004 0.000 1.028 123 E CA -0.384 56.014 56.400 -0.003 0.000 0.890 123 E CB 1.171 30.870 29.700 -0.001 0.000 1.004 123 E HN 0.404 nan 8.360 nan 0.000 0.431 124 D N 2.170 122.567 120.400 -0.004 0.000 2.191 124 D HA -0.232 4.408 4.640 -0.000 0.000 0.190 124 D C 1.933 178.241 176.300 0.012 0.000 1.007 124 D CA 2.250 56.249 54.000 -0.001 0.000 0.865 124 D CB -0.057 40.738 40.800 -0.008 0.000 0.929 124 D HN 0.466 nan 8.370 nan 0.000 0.447 125 S N 0.216 115.922 115.700 0.011 0.000 2.383 125 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 125 S C 1.864 176.479 174.600 0.025 0.000 1.030 125 S CA 0.865 59.073 58.200 0.014 0.000 1.002 125 S CB -0.206 62.999 63.200 0.009 0.000 0.829 125 S HN 0.189 nan 8.310 nan 0.000 0.467 126 Q N 0.500 120.317 119.800 0.028 0.000 2.187 126 Q HA 0.140 4.480 4.340 -0.000 0.000 0.199 126 Q C 2.211 178.255 176.000 0.074 0.000 0.957 126 Q CA 0.781 56.608 55.803 0.040 0.000 0.857 126 Q CB -0.323 28.434 28.738 0.033 0.000 0.929 126 Q HN 0.659 nan 8.270 nan 0.000 0.453 127 I N 0.487 121.114 120.570 0.094 0.000 2.493 127 I HA -0.202 3.968 4.170 -0.000 0.000 0.254 127 I C 1.443 177.686 176.117 0.210 0.000 1.160 127 I CA 1.506 62.924 61.300 0.197 0.000 1.445 127 I CB -0.046 38.022 38.000 0.113 0.000 1.086 127 I HN 0.052 nan 8.210 nan 0.000 0.433 128 E N 1.348 121.611 120.200 0.105 0.000 2.158 128 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 128 E C 2.130 178.764 176.600 0.057 0.000 0.982 128 E CA 1.016 57.465 56.400 0.082 0.000 0.823 128 E CB 0.017 29.743 29.700 0.044 0.000 0.766 128 E HN 0.425 nan 8.360 nan 0.000 0.468 129 K N 0.172 120.596 120.400 0.040 0.000 2.217 129 K HA -0.050 4.270 4.320 -0.000 0.000 0.202 129 K C 1.550 178.140 176.600 -0.017 0.000 1.051 129 K CA 0.823 57.118 56.287 0.014 0.000 0.952 129 K CB 0.171 32.679 32.500 0.013 0.000 0.736 129 K HN 0.093 nan 8.250 nan 0.000 0.453 130 E N 0.759 120.940 120.200 -0.032 0.000 2.285 130 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 130 E C 1.930 178.316 176.600 -0.357 0.000 0.997 130 E CA 0.592 56.877 56.400 -0.191 0.000 0.845 130 E CB 0.049 29.597 29.700 -0.253 0.000 0.782 130 E HN 0.401 nan 8.360 nan 0.000 0.491 131 R N 1.175 121.594 120.500 -0.134 0.000 2.075 131 R HA -0.108 4.232 4.340 -0.000 0.000 0.232 131 R C 1.234 177.476 176.300 -0.096 0.000 1.126 131 R CA 1.443 57.487 56.100 -0.093 0.000 0.963 131 R CB -0.293 30.100 30.300 0.155 0.000 0.858 131 R HN -0.084 nan 8.270 nan 0.000 0.435 132 D N 0.956 121.323 120.400 -0.054 0.000 2.117 132 D HA -0.088 4.552 4.640 -0.000 0.000 0.197 132 D C 2.131 178.400 176.300 -0.051 0.000 0.987 132 D CA 1.247 55.225 54.000 -0.036 0.000 0.829 132 D CB -0.070 40.720 40.800 -0.016 0.000 0.961 132 D HN 0.105 nan 8.370 nan 0.000 0.460 133 V N 1.184 121.053 119.914 -0.074 0.000 2.307 133 V HA -0.197 3.922 4.120 -0.000 0.000 0.245 133 V C 2.540 178.593 176.094 -0.067 0.000 1.045 133 V CA 1.052 63.327 62.300 -0.042 0.000 1.024 133 V CB -0.294 31.531 31.823 0.004 0.000 0.651 133 V HN 0.190 nan 8.190 nan 0.000 0.449 134 I N -0.372 120.051 120.570 -0.245 0.000 2.226 134 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 134 I C 2.341 178.417 176.117 -0.069 0.000 1.100 134 I CA 1.598 62.752 61.300 -0.244 0.000 1.374 134 I CB -0.354 37.340 38.000 -0.509 0.000 1.057 134 I HN 0.267 nan 8.210 nan 0.000 0.413 135 L N -0.010 121.171 121.223 -0.070 0.000 2.079 135 L HA -0.249 4.090 4.340 -0.000 0.000 0.210 135 L C 2.719 179.586 176.870 -0.005 0.000 1.081 135 L CA 1.199 56.025 54.840 -0.023 0.000 0.752 135 L CB -0.640 41.409 42.059 -0.016 0.000 0.896 135 L HN 0.311 nan 8.230 nan 0.000 0.433 136 Q N 0.113 119.911 119.800 -0.002 0.000 2.079 136 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 136 Q C 2.119 178.134 176.000 0.025 0.000 0.974 136 Q CA 1.417 57.227 55.803 0.012 0.000 0.840 136 Q CB -0.175 28.571 28.738 0.013 0.000 0.898 136 Q HN 0.587 nan 8.270 nan 0.000 0.430 137 E N 0.344 120.570 120.200 0.044 0.000 2.160 137 E HA -0.137 4.213 4.350 -0.000 0.000 0.195 137 E C 2.117 178.741 176.600 0.041 0.000 0.991 137 E CA 0.635 57.079 56.400 0.073 0.000 0.810 137 E CB -0.082 29.715 29.700 0.163 0.000 0.742 137 E HN 0.285 nan 8.360 nan 0.000 0.466 138 L N 0.486 121.721 121.223 0.020 0.000 2.093 138 L HA -0.195 4.144 4.340 -0.000 0.000 0.208 138 L C 2.698 179.567 176.870 -0.002 0.000 1.085 138 L CA 1.131 55.967 54.840 -0.007 0.000 0.755 138 L CB -0.374 41.677 42.059 -0.014 0.000 0.904 138 L HN 0.176 nan 8.230 nan 0.000 0.435 139 Q N 0.206 120.011 119.800 0.008 0.000 2.119 139 Q HA -0.200 4.140 4.340 -0.000 0.000 0.201 139 Q C 2.055 178.063 176.000 0.013 0.000 0.972 139 Q CA 1.383 57.193 55.803 0.012 0.000 0.847 139 Q CB 0.190 28.937 28.738 0.015 0.000 0.903 139 Q HN 0.492 nan 8.270 nan 0.000 0.433 140 E N 0.142 120.351 120.200 0.015 0.000 2.031 140 E HA -0.182 4.167 4.350 -0.000 0.000 0.193 140 E C 1.707 178.310 176.600 0.006 0.000 0.994 140 E CA 1.386 57.795 56.400 0.015 0.000 0.800 140 E CB -0.156 29.558 29.700 0.022 0.000 0.752 140 E HN 0.482 nan 8.360 nan 0.000 0.447 141 N N 1.001 119.700 118.700 -0.002 0.000 2.192 141 N HA -0.176 4.564 4.740 -0.000 0.000 0.188 141 N C 1.273 176.765 175.510 -0.030 0.000 1.013 141 N CA 0.983 54.020 53.050 -0.023 0.000 0.863 141 N CB -0.074 38.386 38.487 -0.045 0.000 0.990 141 N HN 0.105 nan 8.380 nan 0.000 0.430 142 D N 0.010 120.399 120.400 -0.018 0.000 2.221 142 D HA -0.122 4.518 4.640 -0.000 0.000 0.204 142 D C 2.078 178.395 176.300 0.028 0.000 0.982 142 D CA 1.303 55.299 54.000 -0.007 0.000 0.857 142 D CB -0.485 40.325 40.800 0.016 0.000 0.934 142 D HN 0.462 nan 8.370 nan 0.000 0.475 143 T N -2.536 112.030 114.554 0.019 0.000 3.113 143 T HA -0.019 4.331 4.350 -0.000 0.000 0.256 143 T C 1.142 175.846 174.700 0.007 0.000 1.131 143 T CA 0.090 62.202 62.100 0.021 0.000 1.074 143 T CB -0.037 68.839 68.868 0.014 0.000 0.944 143 T HN -0.028 nan 8.240 nan 0.000 0.516 144 S N 1.365 117.061 115.700 -0.006 0.000 2.681 144 S HA 0.326 4.796 4.470 -0.000 0.000 0.313 144 S C 1.314 175.881 174.600 -0.054 0.000 1.137 144 S CA -0.714 57.470 58.200 -0.027 0.000 1.045 144 S CB -0.432 62.751 63.200 -0.029 0.000 1.208 144 S HN 0.406 nan 8.310 nan 0.000 0.523 145 M N 3.163 122.701 119.600 -0.103 0.000 2.108 145 M HA -0.191 4.289 4.480 -0.000 0.000 0.257 145 M C 2.554 178.682 176.300 -0.286 0.000 1.071 145 M CA 1.732 56.919 55.300 -0.188 0.000 1.093 145 M CB -0.406 31.856 32.600 -0.562 0.000 1.345 145 M HN 0.683 nan 8.290 nan 0.000 0.403 146 R N 0.799 121.133 120.500 -0.276 0.000 2.073 146 R HA -0.183 4.157 4.340 -0.000 0.000 0.234 146 R C 1.328 177.651 176.300 0.039 0.000 1.134 146 R CA 2.324 58.423 56.100 -0.002 0.000 0.952 146 R CB -0.412 29.947 30.300 0.098 0.000 0.850 146 R HN 0.313 nan 8.270 nan 0.000 0.433 147 D N 0.159 120.537 120.400 -0.037 0.000 2.117 147 D HA -0.121 4.518 4.640 -0.000 0.000 0.197 147 D C 1.989 178.250 176.300 -0.064 0.000 0.987 147 D CA 1.104 55.077 54.000 -0.045 0.000 0.829 147 D CB -0.141 40.617 40.800 -0.071 0.000 0.961 147 D HN 0.062 nan 8.370 nan 0.000 0.460 148 V N 0.520 120.333 119.914 -0.168 0.000 2.255 148 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 148 V C 2.586 178.398 176.094 -0.470 0.000 1.051 148 V CA 1.328 63.372 62.300 -0.426 0.000 1.018 148 V CB -0.553 30.893 31.823 -0.627 0.000 0.641 148 V HN 0.091 nan 8.190 nan 0.000 0.445 149 V N -0.860 118.916 119.914 -0.231 0.000 2.332 149 V HA -0.280 3.840 4.120 -0.000 0.000 0.248 149 V C 2.196 178.245 176.094 -0.076 0.000 1.055 149 V CA 2.149 64.385 62.300 -0.107 0.000 1.038 149 V CB -0.977 30.885 31.823 0.066 0.000 0.651 149 V HN 0.434 nan 8.190 nan 0.000 0.450 150 F N 0.736 120.656 119.950 -0.050 0.000 2.234 150 F HA -0.061 4.466 4.527 -0.000 0.000 0.299 150 F C 2.367 178.269 175.800 0.171 0.000 1.087 150 F CA 1.266 59.285 58.000 0.033 0.000 1.340 150 F CB -0.564 38.413 39.000 -0.038 0.000 1.031 150 F HN 0.177 nan 8.300 nan 0.000 0.500 151 N N -0.827 117.980 118.700 0.177 0.000 2.171 151 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 151 N C 1.976 177.628 175.510 0.237 0.000 1.021 151 N CA 1.113 54.252 53.050 0.147 0.000 0.854 151 N CB -0.674 37.819 38.487 0.011 0.000 0.994 151 N HN 0.369 nan 8.380 nan 0.000 0.426 152 Y N 0.551 120.862 120.300 0.019 0.000 2.128 152 Y HA -0.202 4.348 4.550 -0.000 0.000 0.284 152 Y C 2.339 178.233 175.900 -0.011 0.000 1.154 152 Y CA 0.216 58.305 58.100 -0.018 0.000 1.149 152 Y CB -0.178 38.249 38.460 -0.054 0.000 0.976 152 Y HN 0.006 nan 8.280 nan 0.000 0.505 153 L N 0.153 121.461 121.223 0.141 0.000 2.013 153 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 153 L C 2.007 178.862 176.870 -0.026 0.000 1.073 153 L CA 2.039 56.877 54.840 -0.003 0.000 0.753 153 L CB -0.889 41.089 42.059 -0.136 0.000 0.890 153 L HN 0.175 nan 8.230 nan 0.000 0.432 154 H N -1.087 118.034 119.070 0.084 0.000 2.321 154 H HA -0.019 4.537 4.556 -0.000 0.000 0.300 154 H C 2.153 177.555 175.328 0.123 0.000 1.087 154 H CA 1.635 57.790 56.048 0.178 0.000 1.319 154 H CB -0.292 29.616 29.762 0.243 0.000 1.379 154 H HN 0.490 nan 8.280 nan 0.000 0.501 155 A N -0.723 122.225 122.820 0.214 0.000 2.019 155 A HA -0.193 4.127 4.320 -0.000 0.000 0.219 155 A C 2.387 179.971 177.584 -0.000 0.000 1.164 155 A CA 2.117 54.219 52.037 0.109 0.000 0.644 155 A CB -0.729 18.324 19.000 0.089 0.000 0.805 155 A HN 0.487 nan 8.150 nan 0.000 0.449 156 T N -1.588 112.927 114.554 -0.065 0.000 2.983 156 T HA 0.254 4.604 4.350 -0.000 0.000 0.250 156 T C 2.029 176.554 174.700 -0.292 0.000 1.037 156 T CA 1.395 63.403 62.100 -0.154 0.000 1.142 156 T CB -0.384 68.400 68.868 -0.141 0.000 0.876 156 T HN 0.470 nan 8.240 nan 0.000 0.455 157 A N 0.676 123.230 122.820 -0.443 0.000 1.902 157 A HA 0.115 4.435 4.320 -0.000 0.000 0.217 157 A C 1.289 178.383 177.584 -0.817 0.000 1.181 157 A CA 1.244 52.742 52.037 -0.899 0.000 0.623 157 A CB -0.731 17.638 19.000 -1.051 0.000 0.818 157 A HN 0.578 nan 8.150 nan 0.000 0.443 158 F N 0.346 120.200 119.950 -0.161 0.000 2.730 158 F HA 0.251 4.778 4.527 -0.000 0.000 0.295 158 F C 1.512 177.266 175.800 -0.077 0.000 1.143 158 F CA -0.608 57.341 58.000 -0.085 0.000 1.367 158 F CB -0.764 38.227 39.000 -0.016 0.000 0.970 158 F HN 0.278 nan 8.300 nan 0.000 0.514 159 Q N 0.979 120.771 119.800 -0.014 0.000 2.410 159 Q HA -0.300 4.039 4.340 -0.000 0.000 0.227 159 Q C 1.954 177.956 176.000 0.003 0.000 1.099 159 Q CA 2.238 58.024 55.803 -0.028 0.000 0.988 159 Q CB -0.877 27.814 28.738 -0.078 0.000 1.051 159 Q HN 0.601 nan 8.270 nan 0.000 0.518 160 G N -0.556 108.250 108.800 0.010 0.000 3.899 160 G HA2 0.259 4.219 3.960 -0.000 0.000 0.293 160 G HA3 0.259 4.219 3.960 -0.000 0.000 0.293 160 G C -0.261 174.650 174.900 0.017 0.000 1.054 160 G CA 0.377 45.482 45.100 0.008 0.000 0.846 160 G HN 0.411 nan 8.290 nan 0.000 0.525 161 T N -3.061 111.514 114.554 0.034 0.000 2.949 161 T HA 0.561 4.911 4.350 -0.000 0.000 0.287 161 T C -2.012 172.675 174.700 -0.021 0.000 1.034 161 T CA -1.797 60.309 62.100 0.010 0.000 1.018 161 T CB 2.683 71.564 68.868 0.022 0.000 1.135 161 T HN -0.172 nan 8.240 nan 0.000 0.532 162 P HA 0.107 nan 4.420 nan 0.000 0.230 162 P C 1.187 178.405 177.300 -0.137 0.000 1.158 162 P CA 0.056 63.106 63.100 -0.084 0.000 0.769 162 P CB 0.017 31.657 31.700 -0.101 0.000 0.807 163 L N -0.820 120.278 121.223 -0.209 0.000 2.478 163 L HA 0.147 4.486 4.340 -0.000 0.000 0.223 163 L C 2.043 178.863 176.870 -0.084 0.000 1.140 163 L CA 0.753 55.376 54.840 -0.363 0.000 0.842 163 L CB -1.389 40.152 42.059 -0.864 0.000 0.953 163 L HN -0.110 nan 8.230 nan 0.000 0.452 164 A N -1.503 121.351 122.820 0.058 0.000 2.167 164 A HA -0.029 4.291 4.320 -0.000 0.000 0.214 164 A C 1.195 178.828 177.584 0.081 0.000 1.151 164 A CA 0.188 52.321 52.037 0.159 0.000 0.735 164 A CB -0.339 18.731 19.000 0.117 0.000 0.802 164 A HN 0.496 nan 8.150 nan 0.000 0.467 165 Q N 0.441 120.245 119.800 0.006 0.000 2.317 165 Q HA 0.428 4.767 4.340 -0.000 0.000 0.229 165 Q C 0.383 176.351 176.000 -0.053 0.000 0.984 165 Q CA -0.010 55.783 55.803 -0.018 0.000 0.911 165 Q CB 0.812 29.531 28.738 -0.031 0.000 1.217 165 Q HN 0.503 nan 8.270 nan 0.000 0.501 166 S N -0.742 114.922 115.700 -0.060 0.000 2.707 166 S HA 0.265 4.735 4.470 -0.000 0.000 0.276 166 S C 0.887 175.417 174.600 -0.116 0.000 1.179 166 S CA -0.858 57.281 58.200 -0.102 0.000 0.992 166 S CB 0.945 64.087 63.200 -0.098 0.000 1.030 166 S HN 0.403 nan 8.310 nan 0.000 0.554 167 V N 1.295 121.118 119.914 -0.151 0.000 2.379 167 V HA -0.074 4.046 4.120 -0.000 0.000 0.245 167 V C 2.336 178.309 176.094 -0.201 0.000 1.044 167 V CA 1.970 64.190 62.300 -0.134 0.000 1.036 167 V CB -1.267 30.480 31.823 -0.126 0.000 0.664 167 V HN 0.885 nan 8.190 nan 0.000 0.453 168 E N 0.485 120.446 120.200 -0.399 0.000 2.274 168 E HA 0.305 4.655 4.350 -0.000 0.000 0.194 168 E C 1.125 177.632 176.600 -0.155 0.000 0.996 168 E CA 0.712 56.800 56.400 -0.520 0.000 0.840 168 E CB -0.237 29.005 29.700 -0.762 0.000 0.772 168 E HN 0.636 nan 8.360 nan 0.000 0.491 169 G N 1.070 109.805 108.800 -0.110 0.000 2.781 169 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.683 169 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.683 169 G C -2.724 172.156 174.900 -0.033 0.000 1.390 169 G CA -0.772 44.303 45.100 -0.042 0.000 0.850 169 G HN -0.000 nan 8.290 nan 0.000 0.557 170 P HA 0.316 nan 4.420 nan 0.000 0.278 170 P C 1.254 178.557 177.300 0.004 0.000 1.238 170 P CA 0.259 63.355 63.100 -0.006 0.000 0.794 170 P CB 1.228 32.928 31.700 -0.001 0.000 0.955 171 S N 1.228 116.931 115.700 0.004 0.000 2.374 171 S HA -0.285 4.185 4.470 -0.000 0.000 0.227 171 S C 1.772 176.383 174.600 0.019 0.000 1.037 171 S CA 1.680 59.886 58.200 0.011 0.000 1.024 171 S CB -1.065 62.140 63.200 0.008 0.000 0.861 171 S HN 0.529 nan 8.310 nan 0.000 0.456 172 E N 2.023 122.232 120.200 0.014 0.000 2.153 172 E HA -0.106 4.244 4.350 -0.000 0.000 0.194 172 E C 1.820 178.431 176.600 0.019 0.000 0.988 172 E CA 1.535 57.944 56.400 0.014 0.000 0.811 172 E CB -0.588 29.116 29.700 0.007 0.000 0.746 172 E HN 0.782 nan 8.360 nan 0.000 0.466 173 N N -1.030 117.683 118.700 0.021 0.000 2.270 173 N HA -0.105 4.635 4.740 -0.000 0.000 0.181 173 N C 1.568 177.114 175.510 0.060 0.000 1.016 173 N CA 0.913 53.978 53.050 0.024 0.000 0.870 173 N CB 0.221 38.719 38.487 0.019 0.000 0.979 173 N HN 0.030 nan 8.380 nan 0.000 0.431 174 V N 2.211 122.178 119.914 0.089 0.000 2.515 174 V HA -0.201 3.919 4.120 -0.000 0.000 0.250 174 V C 2.081 178.283 176.094 0.180 0.000 1.058 174 V CA 1.600 64.005 62.300 0.174 0.000 1.064 174 V CB -0.463 31.416 31.823 0.094 0.000 0.675 174 V HN 0.438 nan 8.190 nan 0.000 0.461 175 R N 1.577 122.131 120.500 0.089 0.000 2.276 175 R HA 0.010 4.350 4.340 -0.000 0.000 0.196 175 R C 1.885 178.209 176.300 0.040 0.000 0.961 175 R CA 0.884 57.026 56.100 0.069 0.000 1.024 175 R CB -0.261 30.063 30.300 0.040 0.000 0.940 175 R HN 0.621 nan 8.270 nan 0.000 0.480 176 K N 0.411 120.823 120.400 0.019 0.000 2.380 176 K HA 0.202 4.522 4.320 -0.000 0.000 0.198 176 K C 0.207 176.772 176.600 -0.058 0.000 1.070 176 K CA -0.285 55.994 56.287 -0.014 0.000 1.040 176 K CB 0.333 32.826 32.500 -0.012 0.000 0.903 176 K HN -0.025 nan 8.250 nan 0.000 0.549 177 L N 3.718 124.887 121.223 -0.091 0.000 2.601 177 L HA -0.012 4.328 4.340 -0.000 0.000 0.277 177 L C 0.326 177.036 176.870 -0.266 0.000 1.219 177 L CA -0.157 54.559 54.840 -0.207 0.000 0.915 177 L CB 0.465 42.321 42.059 -0.338 0.000 1.160 177 L HN 0.419 nan 8.230 nan 0.000 0.494 178 S N 3.343 118.918 115.700 -0.208 0.000 2.745 178 S HA 0.372 4.842 4.470 -0.000 0.000 0.292 178 S C 0.843 175.322 174.600 -0.202 0.000 1.133 178 S CA -0.847 57.250 58.200 -0.172 0.000 0.998 178 S CB 1.671 64.809 63.200 -0.103 0.000 1.087 178 S HN 0.682 nan 8.310 nan 0.000 0.551 179 R N 0.093 120.506 120.500 -0.143 0.000 2.075 179 R HA -0.043 4.297 4.340 -0.000 0.000 0.232 179 R C 2.262 178.505 176.300 -0.096 0.000 1.126 179 R CA 1.466 57.492 56.100 -0.123 0.000 0.963 179 R CB -1.124 29.128 30.300 -0.080 0.000 0.858 179 R HN 0.803 nan 8.270 nan 0.000 0.435 180 A N 1.252 124.028 122.820 -0.074 0.000 1.908 180 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 180 A C 1.737 179.295 177.584 -0.043 0.000 1.181 180 A CA 1.925 53.932 52.037 -0.049 0.000 0.627 180 A CB -0.646 18.331 19.000 -0.038 0.000 0.818 180 A HN 0.429 nan 8.150 nan 0.000 0.445 181 D N 0.049 120.410 120.400 -0.066 0.000 2.104 181 D HA -0.137 4.503 4.640 -0.000 0.000 0.194 181 D C 2.001 178.281 176.300 -0.034 0.000 0.994 181 D CA 1.319 55.288 54.000 -0.052 0.000 0.830 181 D CB -0.288 40.453 40.800 -0.098 0.000 0.959 181 D HN 0.485 nan 8.370 nan 0.000 0.452 182 L N 0.412 121.576 121.223 -0.098 0.000 2.056 182 L HA -0.125 4.215 4.340 -0.000 0.000 0.207 182 L C 2.574 179.451 176.870 0.011 0.000 1.078 182 L CA 1.066 55.862 54.840 -0.074 0.000 0.749 182 L CB -0.773 41.189 42.059 -0.161 0.000 0.901 182 L HN -0.014 nan 8.230 nan 0.000 0.433 183 T N -0.767 113.775 114.554 -0.019 0.000 2.746 183 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 183 T C 1.790 176.504 174.700 0.023 0.000 1.039 183 T CA 1.664 63.757 62.100 -0.011 0.000 1.142 183 T CB -0.119 68.733 68.868 -0.027 0.000 0.866 183 T HN 0.392 nan 8.240 nan 0.000 0.444 184 E N -0.197 120.029 120.200 0.042 0.000 2.047 184 E HA -0.175 4.174 4.350 -0.000 0.000 0.191 184 E C 2.035 178.702 176.600 0.110 0.000 0.987 184 E CA 0.942 57.377 56.400 0.058 0.000 0.799 184 E CB -0.264 29.468 29.700 0.053 0.000 0.752 184 E HN 0.654 nan 8.360 nan 0.000 0.449 185 Y N 1.175 121.499 120.300 0.041 0.000 2.207 185 Y HA -0.203 4.347 4.550 -0.000 0.000 0.287 185 Y C 1.915 177.908 175.900 0.156 0.000 1.156 185 Y CA 1.551 59.740 58.100 0.148 0.000 1.182 185 Y CB -0.109 38.426 38.460 0.125 0.000 0.979 185 Y HN 0.048 nan 8.280 nan 0.000 0.521 186 L N -0.930 120.368 121.223 0.125 0.000 2.017 186 L HA -0.243 4.096 4.340 -0.000 0.000 0.208 186 L C 2.533 179.407 176.870 0.007 0.000 1.073 186 L CA 1.628 56.416 54.840 -0.086 0.000 0.745 186 L CB -0.735 41.222 42.059 -0.171 0.000 0.894 186 L HN 0.172 nan 8.230 nan 0.000 0.432 187 S N -0.530 115.190 115.700 0.033 0.000 2.370 187 S HA -0.145 4.324 4.470 -0.000 0.000 0.226 187 S C 2.040 176.680 174.600 0.067 0.000 1.033 187 S CA 1.000 59.260 58.200 0.099 0.000 1.011 187 S CB -0.236 63.003 63.200 0.066 0.000 0.852 187 S HN 0.318 nan 8.310 nan 0.000 0.457 188 R N 0.580 121.018 120.500 -0.105 0.000 2.092 188 R HA 0.033 4.373 4.340 -0.000 0.000 0.231 188 R C 1.817 177.781 176.300 -0.559 0.000 1.119 188 R CA 1.246 57.135 56.100 -0.352 0.000 0.970 188 R CB -0.545 29.434 30.300 -0.535 0.000 0.864 188 R HN 0.610 nan 8.270 nan 0.000 0.440 189 H N -2.237 116.723 119.070 -0.183 0.000 2.545 189 H HA 0.109 4.665 4.556 -0.000 0.000 0.283 189 H C 0.404 175.697 175.328 -0.059 0.000 0.997 189 H CA 0.035 55.945 56.048 -0.230 0.000 1.269 189 H CB 0.037 29.512 29.762 -0.477 0.000 1.451 189 H HN 0.152 nan 8.280 nan 0.000 0.508 190 Y N 3.722 123.988 120.300 -0.056 0.000 2.889 190 Y HA 0.044 4.594 4.550 -0.000 0.000 0.367 190 Y C 0.348 176.248 175.900 -0.000 0.000 1.197 190 Y CA -0.389 57.713 58.100 0.004 0.000 1.993 190 Y CB -0.274 38.221 38.460 0.059 0.000 2.112 190 Y HN 0.059 nan 8.280 nan 0.000 0.413 191 K N -1.060 119.336 120.400 -0.005 0.000 2.397 191 K HA 0.708 5.028 4.320 -0.000 0.000 0.253 191 K C 0.574 177.114 176.600 -0.099 0.000 0.932 191 K CA -0.389 55.833 56.287 -0.108 0.000 0.795 191 K CB 1.914 34.148 32.500 -0.443 0.000 1.159 191 K HN 0.200 nan 8.250 nan 0.000 0.424 192 A N 3.976 126.774 122.820 -0.037 0.000 1.853 192 A HA -0.233 4.087 4.320 -0.000 0.000 0.255 192 A C -0.744 176.811 177.584 -0.048 0.000 2.273 192 A CA 2.327 54.352 52.037 -0.019 0.000 0.797 192 A CB -2.202 16.810 19.000 0.019 0.000 0.844 192 A HN 0.792 nan 8.150 nan 0.000 0.520 193 P HA -0.047 nan 4.420 nan 0.000 0.236 193 P C 0.805 178.073 177.300 -0.053 0.000 1.172 193 P CA 1.075 64.143 63.100 -0.053 0.000 0.759 193 P CB -0.033 31.632 31.700 -0.058 0.000 0.843 194 R N -1.539 118.921 120.500 -0.068 0.000 2.476 194 R HA 0.332 4.672 4.340 -0.000 0.000 0.276 194 R C 0.656 176.915 176.300 -0.069 0.000 0.941 194 R CA 0.093 56.153 56.100 -0.067 0.000 1.088 194 R CB 0.155 30.398 30.300 -0.096 0.000 1.216 194 R HN 0.296 nan 8.270 nan 0.000 0.533 195 M N -0.596 118.966 119.600 -0.063 0.000 2.602 195 M HA 0.580 5.060 4.480 -0.000 0.000 0.312 195 M C -0.834 175.437 176.300 -0.050 0.000 1.181 195 M CA -1.218 54.048 55.300 -0.056 0.000 0.910 195 M CB 2.632 35.192 32.600 -0.067 0.000 1.723 195 M HN -0.356 nan 8.290 nan 0.000 0.459 196 V N 2.899 122.802 119.914 -0.017 0.000 2.524 196 V HA 0.343 4.463 4.120 -0.000 0.000 0.297 196 V C -1.007 175.085 176.094 -0.003 0.000 1.035 196 V CA -0.688 61.595 62.300 -0.028 0.000 0.867 196 V CB 1.967 33.780 31.823 -0.017 0.000 1.004 196 V HN 0.786 nan 8.190 nan 0.000 0.426 197 L N 5.758 126.912 121.223 -0.116 0.000 2.315 197 L HA 0.788 5.128 4.340 -0.000 0.000 0.283 197 L C 0.330 177.187 176.870 -0.021 0.000 1.089 197 L CA 0.535 55.310 54.840 -0.108 0.000 0.833 197 L CB 0.540 42.402 42.059 -0.328 0.000 1.170 197 L HN 0.763 nan 8.230 nan 0.000 0.442 198 A N 4.467 127.338 122.820 0.084 0.000 2.356 198 A HA 1.012 5.332 4.320 -0.000 0.000 0.323 198 A C -0.747 176.870 177.584 0.055 0.000 1.119 198 A CA -0.001 52.042 52.037 0.010 0.000 0.790 198 A CB 1.476 20.390 19.000 -0.144 0.000 1.273 198 A HN 1.219 nan 8.150 nan 0.000 0.452 199 A N -0.299 122.526 122.820 0.008 0.000 2.609 199 A HA 0.980 5.300 4.320 -0.000 0.000 0.291 199 A C -0.695 176.892 177.584 0.006 0.000 1.096 199 A CA -0.061 51.995 52.037 0.030 0.000 0.684 199 A CB 1.277 20.297 19.000 0.034 0.000 1.282 199 A HN 2.637 nan 8.150 nan 0.000 0.412 200 A N -0.312 122.518 122.820 0.016 0.000 2.532 200 A HA 0.934 5.254 4.320 -0.000 0.000 0.296 200 A C 0.127 177.719 177.584 0.013 0.000 1.058 200 A CA 0.548 52.587 52.037 0.004 0.000 0.729 200 A CB 0.675 19.663 19.000 -0.019 0.000 1.285 200 A HN 2.880 nan 8.150 nan 0.000 0.396 201 G N 0.449 109.257 108.800 0.014 0.000 2.233 201 G HA2 0.474 4.434 3.960 -0.000 0.000 0.162 201 G HA3 0.474 4.434 3.960 -0.000 0.000 0.162 201 G C 0.402 175.314 174.900 0.019 0.000 1.327 201 G CA 0.077 45.186 45.100 0.015 0.000 1.187 201 G HN 1.921 nan 8.290 nan 0.000 0.479 202 G N 0.848 109.660 108.800 0.020 0.000 3.101 202 G HA2 0.616 4.575 3.960 -0.000 0.000 0.272 202 G HA3 0.616 4.575 3.960 -0.000 0.000 0.272 202 G C -0.201 174.713 174.900 0.024 0.000 0.801 202 G CA 0.368 45.480 45.100 0.021 0.000 1.978 202 G HN 0.945 nan 8.290 nan 0.000 0.591 203 L N -0.768 120.470 121.223 0.026 0.000 2.409 203 L HA 0.584 4.924 4.340 -0.000 0.000 0.262 203 L C -0.374 176.517 176.870 0.035 0.000 0.992 203 L CA -1.070 53.787 54.840 0.027 0.000 0.817 203 L CB 2.354 44.428 42.059 0.024 0.000 1.350 203 L HN 0.054 nan 8.230 nan 0.000 0.411 204 E N -0.285 119.937 120.200 0.036 0.000 2.191 204 E HA 0.154 4.504 4.350 -0.000 0.000 0.278 204 E C 0.050 176.691 176.600 0.069 0.000 0.972 204 E CA -0.511 55.922 56.400 0.055 0.000 0.804 204 E CB 1.721 31.449 29.700 0.047 0.000 1.110 204 E HN 0.642 nan 8.360 nan 0.000 0.394 205 H N 3.840 122.915 119.070 0.008 0.000 2.431 205 H HA -0.183 4.373 4.556 -0.000 0.000 0.297 205 H C 1.643 176.979 175.328 0.012 0.000 1.115 205 H CA 2.009 58.062 56.048 0.007 0.000 1.277 205 H CB 0.373 30.134 29.762 -0.001 0.000 1.372 205 H HN 0.413 nan 8.280 nan 0.000 0.516 206 R N -0.164 120.397 120.500 0.101 0.000 2.096 206 R HA -0.137 4.203 4.340 -0.000 0.000 0.235 206 R C 2.488 178.786 176.300 -0.002 0.000 1.127 206 R CA 1.465 57.598 56.100 0.055 0.000 0.968 206 R CB -0.082 30.255 30.300 0.062 0.000 0.861 206 R HN 0.529 nan 8.270 nan 0.000 0.440 207 Q N 0.779 120.578 119.800 -0.002 0.000 2.002 207 Q HA -0.182 4.158 4.340 -0.000 0.000 0.204 207 Q C 2.348 178.336 176.000 -0.020 0.000 0.988 207 Q CA 1.293 57.097 55.803 0.002 0.000 0.843 207 Q CB -0.382 28.364 28.738 0.013 0.000 0.908 207 Q HN 0.404 nan 8.270 nan 0.000 0.420 208 L N 0.509 121.684 121.223 -0.080 0.000 2.013 208 L HA -0.238 4.102 4.340 -0.000 0.000 0.212 208 L C 2.538 179.336 176.870 -0.120 0.000 1.073 208 L CA 1.120 55.889 54.840 -0.119 0.000 0.753 208 L CB -0.452 41.462 42.059 -0.241 0.000 0.890 208 L HN 0.285 nan 8.230 nan 0.000 0.432 209 L N -0.576 120.542 121.223 -0.174 0.000 1.994 209 L HA -0.287 4.053 4.340 -0.000 0.000 0.208 209 L C 2.298 179.163 176.870 -0.008 0.000 1.071 209 L CA 1.658 56.446 54.840 -0.088 0.000 0.745 209 L CB -0.519 41.516 42.059 -0.041 0.000 0.892 209 L HN 0.320 nan 8.230 nan 0.000 0.431 210 D N 0.002 120.404 120.400 0.004 0.000 2.106 210 D HA -0.230 4.410 4.640 -0.000 0.000 0.191 210 D C 2.278 178.605 176.300 0.046 0.000 0.997 210 D CA 1.334 55.346 54.000 0.021 0.000 0.834 210 D CB -0.373 40.439 40.800 0.021 0.000 0.956 210 D HN 0.250 nan 8.370 nan 0.000 0.448 211 L N 0.368 121.641 121.223 0.083 0.000 2.079 211 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 211 L C 2.457 179.490 176.870 0.271 0.000 1.081 211 L CA 1.167 56.123 54.840 0.194 0.000 0.752 211 L CB -0.381 41.798 42.059 0.200 0.000 0.896 211 L HN -0.002 nan 8.230 nan 0.000 0.433 212 A N -1.120 121.811 122.820 0.184 0.000 1.930 212 A HA -0.175 4.145 4.320 -0.000 0.000 0.217 212 A C 2.274 179.992 177.584 0.223 0.000 1.175 212 A CA 1.092 53.268 52.037 0.231 0.000 0.627 212 A CB -0.259 18.753 19.000 0.021 0.000 0.815 212 A HN 0.344 nan 8.150 nan 0.000 0.443 213 Q N -0.378 119.487 119.800 0.109 0.000 2.137 213 Q HA -0.107 4.233 4.340 -0.000 0.000 0.198 213 Q C 2.058 178.075 176.000 0.028 0.000 0.960 213 Q CA 1.627 57.472 55.803 0.070 0.000 0.847 213 Q CB -0.221 28.536 28.738 0.031 0.000 0.915 213 Q HN 0.803 nan 8.270 nan 0.000 0.448 214 K N -0.242 120.138 120.400 -0.033 0.000 2.025 214 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 214 K C 1.139 177.541 176.600 -0.329 0.000 1.049 214 K CA 1.440 57.589 56.287 -0.230 0.000 0.933 214 K CB 0.020 32.291 32.500 -0.381 0.000 0.714 214 K HN 0.262 nan 8.250 nan 0.000 0.438 215 H N -2.377 116.721 119.070 0.046 0.000 2.622 215 H HA 0.162 4.718 4.556 -0.000 0.000 0.269 215 H C 0.354 175.532 175.328 -0.251 0.000 0.977 215 H CA 0.197 56.185 56.048 -0.101 0.000 1.179 215 H CB 0.529 30.187 29.762 -0.172 0.000 1.458 215 H HN 0.107 nan 8.280 nan 0.000 0.531 216 F N -0.342 119.670 119.950 0.103 0.000 2.706 216 F HA 0.178 4.705 4.527 -0.000 0.000 0.308 216 F C 1.021 176.852 175.800 0.052 0.000 1.095 216 F CA -0.245 57.801 58.000 0.077 0.000 1.244 216 F CB 0.781 39.823 39.000 0.070 0.000 1.063 216 F HN -0.124 nan 8.300 nan 0.000 0.582 217 S N 0.474 116.272 115.700 0.164 0.000 2.481 217 S HA 0.431 4.901 4.470 -0.000 0.000 0.282 217 S C 0.902 175.546 174.600 0.074 0.000 1.243 217 S CA 0.964 59.224 58.200 0.100 0.000 1.078 217 S CB 0.032 63.263 63.200 0.052 0.000 0.916 217 S HN 0.694 nan 8.310 nan 0.000 0.495 218 G N 3.785 112.638 108.800 0.088 0.000 2.507 218 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.205 218 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.205 218 G C -0.097 174.866 174.900 0.105 0.000 0.996 218 G CA -0.093 45.049 45.100 0.070 0.000 0.776 218 G HN 0.609 nan 8.290 nan 0.000 0.532 219 L N -0.134 121.178 121.223 0.149 0.000 2.884 219 L HA 0.546 4.886 4.340 -0.000 0.000 0.199 219 L C 2.489 179.500 176.870 0.235 0.000 1.828 219 L CA 0.257 55.222 54.840 0.209 0.000 2.124 219 L CB -0.058 42.123 42.059 0.203 0.000 2.736 219 L HN 0.132 nan 8.230 nan 0.000 0.592 220 S N 0.051 115.883 115.700 0.220 0.000 2.503 220 S HA -0.309 4.161 4.470 -0.000 0.000 0.275 220 S C 1.646 176.342 174.600 0.160 0.000 1.133 220 S CA 1.747 60.036 58.200 0.148 0.000 1.060 220 S CB -0.921 62.252 63.200 -0.045 0.000 0.868 220 S HN 0.836 nan 8.310 nan 0.000 0.478 221 G N 0.217 109.090 108.800 0.122 0.000 2.839 221 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.221 221 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.221 221 G C 0.675 175.633 174.900 0.098 0.000 1.271 221 G CA 1.489 46.642 45.100 0.089 0.000 0.789 221 G HN 0.603 nan 8.290 nan 0.000 0.659 222 T N 0.349 114.961 114.554 0.097 0.000 3.579 222 T HA 0.534 4.884 4.350 -0.000 0.000 0.328 222 T C -0.642 174.131 174.700 0.122 0.000 1.481 222 T CA -0.112 62.033 62.100 0.076 0.000 1.144 222 T CB 0.071 68.956 68.868 0.028 0.000 1.205 222 T HN 0.441 nan 8.240 nan 0.000 0.812 223 Y N 1.354 121.657 120.300 0.005 0.000 2.147 223 Y HA 0.147 4.697 4.550 -0.000 0.000 0.151 223 Y C 0.292 176.191 175.900 -0.002 0.000 1.989 223 Y CA -0.404 57.697 58.100 0.001 0.000 1.321 223 Y CB 0.237 38.700 38.460 0.005 0.000 2.284 223 Y HN 0.519 nan 8.280 nan 0.000 0.266 224 D N 1.183 121.714 120.400 0.218 0.000 3.775 224 D HA -0.352 4.288 4.640 -0.000 0.000 0.164 224 D C 0.217 176.564 176.300 0.078 0.000 0.847 224 D CA 2.009 56.023 54.000 0.022 0.000 0.866 224 D CB -1.193 39.581 40.800 -0.043 0.000 0.421 224 D HN 0.824 nan 8.370 nan 0.000 0.356 225 E N -1.212 119.012 120.200 0.040 0.000 3.582 225 E HA -0.206 4.144 4.350 -0.000 0.000 0.231 225 E C -0.320 176.297 176.600 0.028 0.000 1.450 225 E CA 1.290 57.712 56.400 0.037 0.000 2.201 225 E CB -1.197 28.532 29.700 0.049 0.000 2.094 225 E HN 0.705 nan 8.360 nan 0.000 0.494 226 D N 0.087 120.505 120.400 0.029 0.000 2.382 226 D HA 0.361 5.001 4.640 -0.000 0.000 0.245 226 D C 0.242 176.556 176.300 0.024 0.000 1.120 226 D CA 1.531 55.544 54.000 0.022 0.000 0.890 226 D CB 1.070 41.882 40.800 0.019 0.000 1.201 226 D HN 0.795 nan 8.370 nan 0.000 0.433 227 A N 2.093 124.920 122.820 0.012 0.000 4.361 227 A HA -0.138 4.182 4.320 -0.000 0.000 0.170 227 A C -0.301 177.271 177.584 -0.021 0.000 1.223 227 A CA -0.083 51.956 52.037 0.003 0.000 1.475 227 A CB -1.468 17.540 19.000 0.013 0.000 0.823 227 A HN 0.309 nan 8.150 nan 0.000 0.712 228 V N 2.320 122.222 119.914 -0.019 0.000 2.257 228 V HA 0.518 4.638 4.120 -0.000 0.000 0.269 228 V C -1.661 174.433 176.094 0.001 0.000 1.040 228 V CA -0.696 61.583 62.300 -0.035 0.000 0.813 228 V CB 0.399 32.192 31.823 -0.050 0.000 1.065 228 V HN 0.498 nan 8.190 nan 0.000 0.457 229 P HA 0.658 nan 4.420 nan 0.000 0.283 229 P C 0.182 177.537 177.300 0.093 0.000 1.271 229 P CA -0.367 62.766 63.100 0.056 0.000 0.841 229 P CB 0.968 32.709 31.700 0.069 0.000 1.122 230 T N -0.490 114.116 114.554 0.086 0.000 2.902 230 T HA 0.466 4.816 4.350 -0.000 0.000 0.287 230 T C 0.110 174.868 174.700 0.098 0.000 1.048 230 T CA -0.656 61.504 62.100 0.100 0.000 0.941 230 T CB 0.168 69.076 68.868 0.066 0.000 1.432 230 T HN 0.173 nan 8.240 nan 0.000 0.586 231 L N 1.841 123.095 121.223 0.053 0.000 2.307 231 L HA 0.437 4.777 4.340 -0.000 0.000 0.284 231 L C 0.464 177.322 176.870 -0.021 0.000 1.023 231 L CA -0.755 54.063 54.840 -0.037 0.000 0.810 231 L CB 1.623 43.611 42.059 -0.118 0.000 1.231 231 L HN 0.782 nan 8.230 nan 0.000 0.423 232 S N 3.139 118.819 115.700 -0.033 0.000 2.584 232 S HA 0.562 5.032 4.470 -0.000 0.000 0.273 232 S C -2.360 172.227 174.600 -0.022 0.000 1.311 232 S CA -1.248 56.945 58.200 -0.012 0.000 1.034 232 S CB 0.844 64.039 63.200 -0.008 0.000 0.939 232 S HN 0.323 nan 8.310 nan 0.000 0.513 233 P HA 0.304 nan 4.420 nan 0.000 0.271 233 P C -1.003 176.302 177.300 0.009 0.000 1.233 233 P CA -0.581 62.530 63.100 0.018 0.000 0.789 233 P CB 0.229 31.956 31.700 0.046 0.000 0.951 234 C N 1.653 120.965 119.300 0.021 0.000 2.322 234 C HA 0.397 4.856 4.460 -0.000 0.000 0.324 234 C C 0.562 175.649 174.990 0.161 0.000 1.249 234 C CA -0.660 58.380 59.018 0.037 0.000 1.453 234 C CB 0.039 27.720 27.740 -0.097 0.000 2.145 234 C HN 0.603 nan 8.230 nan 0.000 0.466 235 R N 2.478 123.069 120.500 0.151 0.000 2.522 235 R HA 0.191 4.531 4.340 -0.000 0.000 0.284 235 R C -0.719 175.747 176.300 0.276 0.000 1.032 235 R CA 0.120 56.329 56.100 0.182 0.000 1.049 235 R CB 0.321 30.684 30.300 0.105 0.000 0.956 235 R HN 0.689 nan 8.270 nan 0.000 0.422 236 F N 3.937 123.972 119.950 0.142 0.000 2.385 236 F HA 0.244 4.771 4.527 -0.000 0.000 0.336 236 F C 0.240 176.040 175.800 0.001 0.000 1.100 236 F CA 0.118 58.157 58.000 0.065 0.000 1.116 236 F CB 1.795 40.817 39.000 0.036 0.000 1.166 236 F HN 0.634 nan 8.300 nan 0.000 0.511 237 T N 2.708 116.849 114.554 -0.688 0.000 3.156 237 T HA 0.370 4.720 4.350 -0.000 0.000 0.236 237 T C 0.284 174.730 174.700 -0.424 0.000 0.978 237 T CA 0.432 62.296 62.100 -0.393 0.000 1.240 237 T CB -0.388 68.293 68.868 -0.310 0.000 0.951 237 T HN 1.104 nan 8.240 nan 0.000 0.420 238 G N 1.862 110.234 108.800 -0.713 0.000 3.269 238 G HA2 0.180 4.140 3.960 -0.000 0.000 0.668 238 G HA3 0.180 4.140 3.960 -0.000 0.000 0.668 238 G C -0.102 174.687 174.900 -0.185 0.000 1.100 238 G CA -0.148 44.805 45.100 -0.245 0.000 0.940 238 G HN 1.026 nan 8.290 nan 0.000 0.438 239 S N 0.690 116.286 115.700 -0.173 0.000 3.047 239 S HA 0.841 5.311 4.470 -0.000 0.000 0.308 239 S C -0.733 173.814 174.600 -0.088 0.000 1.245 239 S CA 0.069 58.097 58.200 -0.287 0.000 1.109 239 S CB 2.082 65.129 63.200 -0.255 0.000 1.417 239 S HN 1.875 nan 8.310 nan 0.000 0.555 240 Q N -0.236 119.505 119.800 -0.098 0.000 2.386 240 Q HA 0.704 5.044 4.340 -0.000 0.000 0.274 240 Q C -2.255 173.726 176.000 -0.031 0.000 1.011 240 Q CA -0.753 55.068 55.803 0.030 0.000 0.867 240 Q CB 2.124 30.969 28.738 0.179 0.000 1.409 240 Q HN 0.855 nan 8.270 nan 0.000 0.395 241 I N 3.105 123.663 120.570 -0.019 0.000 2.478 241 I HA 0.572 4.742 4.170 -0.000 0.000 0.287 241 I C -1.652 174.459 176.117 -0.010 0.000 1.042 241 I CA -0.598 60.654 61.300 -0.080 0.000 1.067 241 I CB 1.171 39.057 38.000 -0.189 0.000 1.233 241 I HN 0.780 nan 8.210 nan 0.000 0.431 242 C N 6.012 125.315 119.300 0.005 0.000 2.345 242 C HA 0.387 4.847 4.460 -0.000 0.000 0.323 242 C C -0.107 174.970 174.990 0.145 0.000 1.276 242 C CA -0.454 58.627 59.018 0.106 0.000 1.543 242 C CB 0.456 28.257 27.740 0.102 0.000 2.211 242 C HN 0.757 nan 8.230 nan 0.000 0.493 243 H N 2.465 121.637 119.070 0.170 0.000 2.643 243 H HA 0.412 4.968 4.556 -0.000 0.000 0.259 243 H C 0.413 175.927 175.328 0.309 0.000 1.298 243 H CA -0.654 55.531 56.048 0.229 0.000 1.301 243 H CB 0.049 30.013 29.762 0.337 0.000 1.422 243 H HN 0.619 nan 8.280 nan 0.000 0.521 244 R N 2.857 123.589 120.500 0.386 0.000 2.449 244 R HA 0.048 4.388 4.340 -0.000 0.000 0.296 244 R C -0.767 175.709 176.300 0.293 0.000 1.047 244 R CA 0.340 56.602 56.100 0.270 0.000 1.018 244 R CB 0.348 30.743 30.300 0.159 0.000 0.962 244 R HN 0.568 nan 8.270 nan 0.000 0.428 245 E N 3.849 124.147 120.200 0.162 0.000 2.646 245 E HA 0.092 4.442 4.350 -0.000 0.000 0.336 245 E C -0.963 175.629 176.600 -0.013 0.000 1.027 245 E CA -0.334 56.116 56.400 0.083 0.000 0.765 245 E CB 0.796 30.509 29.700 0.022 0.000 1.545 245 E HN 0.639 nan 8.360 nan 0.000 0.382 246 D N 1.528 121.927 120.400 -0.001 0.000 2.378 246 D HA -0.006 4.634 4.640 -0.000 0.000 0.227 246 D C 1.604 177.871 176.300 -0.056 0.000 1.012 246 D CA 0.841 54.818 54.000 -0.039 0.000 0.905 246 D CB 0.183 40.960 40.800 -0.040 0.000 0.895 246 D HN 0.606 nan 8.370 nan 0.000 0.532 247 G N 0.082 108.856 108.800 -0.044 0.000 2.448 247 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.218 247 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.218 247 G C 0.754 175.613 174.900 -0.069 0.000 1.135 247 G CA 0.000 45.073 45.100 -0.045 0.000 0.784 247 G HN 0.220 nan 8.290 nan 0.000 0.543 248 L N 1.210 122.366 121.223 -0.112 0.000 2.371 248 L HA 0.240 4.580 4.340 -0.000 0.000 0.272 248 L C -0.938 175.881 176.870 -0.086 0.000 1.124 248 L CA -1.656 53.104 54.840 -0.133 0.000 0.816 248 L CB 1.527 43.423 42.059 -0.271 0.000 1.129 248 L HN -0.018 nan 8.230 nan 0.000 0.448 249 P HA 0.057 nan 4.420 nan 0.000 0.235 249 P C -0.111 177.201 177.300 0.020 0.000 1.177 249 P CA 0.821 63.913 63.100 -0.013 0.000 0.785 249 P CB 0.649 32.349 31.700 -0.000 0.000 0.885 250 L N -0.489 120.749 121.223 0.024 0.000 2.431 250 L HA 0.647 4.987 4.340 -0.000 0.000 0.266 250 L C -0.103 176.816 176.870 0.082 0.000 0.978 250 L CA -1.388 53.490 54.840 0.063 0.000 0.822 250 L CB 2.194 44.294 42.059 0.068 0.000 1.310 250 L HN -0.245 nan 8.230 nan 0.000 0.409 251 A N 1.065 123.936 122.820 0.086 0.000 2.354 251 A HA 0.566 4.886 4.320 -0.000 0.000 0.269 251 A C -0.970 176.665 177.584 0.085 0.000 1.109 251 A CA -0.018 52.078 52.037 0.099 0.000 0.800 251 A CB 0.034 19.106 19.000 0.119 0.000 1.045 251 A HN 0.741 nan 8.150 nan 0.000 0.489 252 H N -0.302 118.785 119.070 0.029 0.000 2.469 252 H HA 0.657 5.213 4.556 -0.000 0.000 0.342 252 H C -0.722 174.581 175.328 -0.043 0.000 1.115 252 H CA -0.157 55.911 56.048 0.034 0.000 1.204 252 H CB 1.820 31.693 29.762 0.185 0.000 1.492 252 H HN 0.401 nan 8.280 nan 0.000 0.499 253 V N 1.688 121.464 119.914 -0.231 0.000 2.888 253 V HA 0.763 4.882 4.120 -0.000 0.000 0.309 253 V C -0.928 175.010 176.094 -0.259 0.000 1.114 253 V CA -0.791 61.316 62.300 -0.323 0.000 0.940 253 V CB 2.020 33.403 31.823 -0.735 0.000 1.021 253 V HN 0.926 nan 8.190 nan 0.000 0.426 254 A N 4.654 127.427 122.820 -0.078 0.000 2.375 254 A HA 0.904 5.224 4.320 -0.000 0.000 0.295 254 A C -1.292 176.333 177.584 0.069 0.000 1.066 254 A CA -0.379 51.657 52.037 -0.001 0.000 0.722 254 A CB 1.251 20.104 19.000 -0.245 0.000 1.206 254 A HN 1.073 nan 8.150 nan 0.000 0.435 255 I N 1.816 122.497 120.570 0.186 0.000 2.545 255 I HA 0.886 5.055 4.170 -0.000 0.000 0.292 255 I C -0.388 175.912 176.117 0.305 0.000 1.040 255 I CA -0.290 61.154 61.300 0.241 0.000 1.068 255 I CB 1.851 40.017 38.000 0.277 0.000 1.251 255 I HN 1.060 nan 8.210 nan 0.000 0.424 256 A N 6.238 129.205 122.820 0.245 0.000 2.604 256 A HA 0.695 5.015 4.320 -0.000 0.000 0.295 256 A C -1.176 176.451 177.584 0.071 0.000 1.067 256 A CA -0.317 51.809 52.037 0.148 0.000 0.683 256 A CB 1.307 20.468 19.000 0.269 0.000 1.281 256 A HN 1.144 nan 8.150 nan 0.000 0.407 257 V N -0.862 118.939 119.914 -0.188 0.000 3.234 257 V HA 0.731 4.851 4.120 -0.000 0.000 0.317 257 V C 0.294 176.031 176.094 -0.596 0.000 1.081 257 V CA -0.606 61.479 62.300 -0.357 0.000 1.037 257 V CB 1.364 32.896 31.823 -0.485 0.000 1.148 257 V HN 1.042 nan 8.190 nan 0.000 0.453 258 E N 0.844 120.406 120.200 -1.063 0.000 2.290 258 E HA 0.500 4.850 4.350 -0.000 0.000 0.277 258 E C 0.197 176.525 176.600 -0.454 0.000 1.035 258 E CA 0.080 55.896 56.400 -0.973 0.000 0.873 258 E CB 0.793 29.772 29.700 -1.202 0.000 1.029 258 E HN 1.098 nan 8.360 nan 0.000 0.419 259 G N 4.239 112.851 108.800 -0.313 0.000 2.521 259 G HA2 0.512 4.472 3.960 -0.000 0.000 0.323 259 G HA3 0.512 4.472 3.960 -0.000 0.000 0.323 259 G C -2.596 172.177 174.900 -0.212 0.000 1.211 259 G CA -1.350 43.532 45.100 -0.364 0.000 0.979 259 G HN 0.488 nan 8.290 nan 0.000 0.490 260 P HA 0.332 nan 4.420 nan 0.000 0.280 260 P C 0.577 177.842 177.300 -0.059 0.000 1.272 260 P CA -0.209 62.834 63.100 -0.096 0.000 0.819 260 P CB 1.091 32.651 31.700 -0.234 0.000 1.122 261 G N -0.745 108.098 108.800 0.072 0.000 2.525 261 G HA2 0.020 3.980 3.960 -0.000 0.000 0.276 261 G HA3 0.020 3.980 3.960 -0.000 0.000 0.276 261 G C 0.146 175.107 174.900 0.102 0.000 1.388 261 G CA -0.489 44.658 45.100 0.079 0.000 1.050 261 G HN 0.442 nan 8.290 nan 0.000 0.520 262 W N -0.102 121.277 121.300 0.131 0.000 2.333 262 W HA -0.045 4.615 4.660 -0.000 0.000 0.316 262 W C 3.006 179.711 176.519 0.310 0.000 1.215 262 W CA 1.869 59.318 57.345 0.172 0.000 1.278 262 W CB -0.588 28.910 29.460 0.063 0.000 1.154 262 W HN 0.511 nan 8.180 nan 0.000 0.486 263 A N -0.821 122.311 122.820 0.520 0.000 1.917 263 A HA -0.217 4.103 4.320 -0.000 0.000 0.219 263 A C 1.127 178.902 177.584 0.318 0.000 1.182 263 A CA 1.288 53.573 52.037 0.412 0.000 0.633 263 A CB -1.305 17.860 19.000 0.275 0.000 0.819 263 A HN 0.300 nan 8.150 nan 0.000 0.448 264 H N 0.409 119.603 119.070 0.207 0.000 3.125 264 H HA 0.050 4.606 4.556 -0.000 0.000 0.310 264 H C -1.594 173.818 175.328 0.141 0.000 0.980 264 H CA -0.911 55.224 56.048 0.146 0.000 1.422 264 H CB 0.911 30.741 29.762 0.112 0.000 1.432 264 H HN 0.088 nan 8.280 nan 0.000 0.577 265 P HA -0.125 nan 4.420 nan 0.000 0.220 265 P C 0.631 178.088 177.300 0.262 0.000 1.148 265 P CA 1.264 64.488 63.100 0.205 0.000 0.803 265 P CB 0.140 31.900 31.700 0.101 0.000 0.782 266 D N -2.130 118.509 120.400 0.400 0.000 2.332 266 D HA -0.072 4.568 4.640 -0.000 0.000 0.244 266 D C 1.189 177.506 176.300 0.028 0.000 1.136 266 D CA 0.225 54.341 54.000 0.194 0.000 0.884 266 D CB -1.226 39.699 40.800 0.209 0.000 0.906 266 D HN 0.028 nan 8.370 nan 0.000 0.520 267 N N 0.068 118.798 118.700 0.050 0.000 2.409 267 N HA -0.056 4.684 4.740 -0.000 0.000 0.179 267 N C 1.584 177.090 175.510 -0.006 0.000 1.032 267 N CA 0.391 53.422 53.050 -0.032 0.000 0.898 267 N CB 0.380 38.880 38.487 0.020 0.000 0.971 267 N HN 0.173 nan 8.380 nan 0.000 0.441 268 V N 1.425 121.378 119.914 0.064 0.000 2.307 268 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 268 V C 2.479 178.598 176.094 0.041 0.000 1.045 268 V CA 1.777 64.115 62.300 0.064 0.000 1.024 268 V CB -0.908 30.995 31.823 0.133 0.000 0.651 268 V HN 0.224 nan 8.190 nan 0.000 0.449 269 A N -0.280 122.569 122.820 0.049 0.000 1.933 269 A HA -0.129 4.190 4.320 -0.000 0.000 0.218 269 A C 2.227 179.827 177.584 0.027 0.000 1.175 269 A CA 1.631 53.695 52.037 0.045 0.000 0.628 269 A CB -0.533 18.503 19.000 0.061 0.000 0.814 269 A HN 0.505 nan 8.150 nan 0.000 0.444 270 L N -0.850 120.362 121.223 -0.018 0.000 2.093 270 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 270 L C 2.801 179.671 176.870 0.000 0.000 1.085 270 L CA 1.079 55.894 54.840 -0.042 0.000 0.755 270 L CB -0.460 41.486 42.059 -0.189 0.000 0.904 270 L HN 0.411 nan 8.230 nan 0.000 0.435 271 Q N -0.551 119.242 119.800 -0.012 0.000 2.230 271 Q HA -0.103 4.237 4.340 -0.000 0.000 0.202 271 Q C 2.382 178.400 176.000 0.030 0.000 0.963 271 Q CA 1.100 56.905 55.803 0.004 0.000 0.866 271 Q CB -0.161 28.560 28.738 -0.028 0.000 0.931 271 Q HN 0.398 nan 8.270 nan 0.000 0.452 272 V N 1.124 121.057 119.914 0.032 0.000 2.307 272 V HA -0.222 3.897 4.120 -0.000 0.000 0.245 272 V C 2.413 178.536 176.094 0.049 0.000 1.045 272 V CA 1.772 64.095 62.300 0.038 0.000 1.024 272 V CB -1.065 30.781 31.823 0.038 0.000 0.651 272 V HN 0.299 nan 8.190 nan 0.000 0.449 273 A N 0.022 122.878 122.820 0.061 0.000 1.908 273 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 273 A C 2.080 179.721 177.584 0.096 0.000 1.181 273 A CA 2.307 54.390 52.037 0.077 0.000 0.627 273 A CB -0.873 18.192 19.000 0.108 0.000 0.818 273 A HN 0.683 nan 8.150 nan 0.000 0.445 274 N N -0.200 118.567 118.700 0.112 0.000 2.142 274 N HA -0.094 4.645 4.740 -0.000 0.000 0.186 274 N C 2.024 177.610 175.510 0.126 0.000 1.023 274 N CA 0.915 54.048 53.050 0.138 0.000 0.852 274 N CB -0.211 38.356 38.487 0.133 0.000 0.998 274 N HN 0.501 nan 8.380 nan 0.000 0.424 275 A N 1.673 124.550 122.820 0.094 0.000 1.908 275 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 275 A C 2.107 179.726 177.584 0.058 0.000 1.181 275 A CA 0.992 53.077 52.037 0.080 0.000 0.627 275 A CB -0.653 18.380 19.000 0.054 0.000 0.818 275 A HN 0.202 nan 8.150 nan 0.000 0.445 276 I N -0.307 120.292 120.570 0.049 0.000 2.163 276 I HA -0.295 3.875 4.170 -0.000 0.000 0.243 276 I C 2.295 178.435 176.117 0.039 0.000 1.085 276 I CA 1.596 62.915 61.300 0.032 0.000 1.347 276 I CB -0.406 37.607 38.000 0.022 0.000 1.044 276 I HN 0.321 nan 8.210 nan 0.000 0.408 277 I N 0.072 120.677 120.570 0.058 0.000 2.394 277 I HA -0.093 4.077 4.170 -0.000 0.000 0.251 277 I C 1.716 177.943 176.117 0.183 0.000 1.136 277 I CA 0.848 62.186 61.300 0.063 0.000 1.425 277 I CB -0.901 37.112 38.000 0.021 0.000 1.079 277 I HN 0.491 nan 8.210 nan 0.000 0.425 278 G N 1.120 110.024 108.800 0.173 0.000 2.566 278 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.280 278 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.280 278 G C -0.228 174.845 174.900 0.288 0.000 1.225 278 G CA 0.583 45.758 45.100 0.125 0.000 0.966 278 G HN 0.734 nan 8.290 nan 0.000 0.560 279 H N -2.801 116.353 119.070 0.139 0.000 3.008 279 H HA 0.786 5.342 4.556 -0.000 0.000 0.354 279 H C -0.898 174.161 175.328 -0.448 0.000 1.252 279 H CA -0.718 55.210 56.048 -0.201 0.000 1.117 279 H CB 1.574 31.338 29.762 0.002 0.000 1.857 279 H HN 1.277 nan 8.280 nan 0.000 0.547 280 Y N 0.371 120.009 120.300 -1.104 0.000 2.597 280 Y HA 0.530 5.079 4.550 -0.000 0.000 0.340 280 Y C -1.857 173.428 175.900 -1.024 0.000 1.097 280 Y CA -0.850 56.553 58.100 -1.163 0.000 1.037 280 Y CB 2.708 40.553 38.460 -1.024 0.000 1.305 280 Y HN 1.099 nan 8.280 nan 0.000 0.463 281 D N 0.726 119.778 120.400 -2.248 0.000 2.654 281 D HA 0.225 4.865 4.640 -0.000 0.000 0.231 281 D C -0.113 175.364 176.300 -1.372 0.000 1.239 281 D CA -0.404 52.817 54.000 -1.298 0.000 0.790 281 D CB 1.228 41.540 40.800 -0.813 0.000 1.480 281 D HN 0.774 nan 8.370 nan 0.000 0.442 282 C N 1.078 120.016 119.300 -0.604 0.000 2.511 282 C HA 0.184 4.644 4.460 -0.000 0.000 0.277 282 C C 1.558 176.435 174.990 -0.189 0.000 1.451 282 C CA 0.812 59.643 59.018 -0.312 0.000 1.735 282 C CB -2.044 25.640 27.740 -0.095 0.000 1.704 282 C HN 0.589 nan 8.230 nan 0.000 0.571 283 T N -5.067 109.379 114.554 -0.180 0.000 3.085 283 T HA 0.263 4.613 4.350 -0.000 0.000 0.264 283 T C -0.059 174.704 174.700 0.104 0.000 1.019 283 T CA -0.184 61.907 62.100 -0.014 0.000 0.910 283 T CB -0.459 68.417 68.868 0.014 0.000 1.059 283 T HN 0.405 nan 8.240 nan 0.000 0.542 284 Y N 2.442 122.624 120.300 -0.197 0.000 2.411 284 Y HA 0.591 5.141 4.550 -0.000 0.000 0.333 284 Y C 1.395 177.270 175.900 -0.041 0.000 1.186 284 Y CA -1.136 56.893 58.100 -0.118 0.000 1.381 284 Y CB 0.172 38.550 38.460 -0.138 0.000 1.273 284 Y HN 0.303 nan 8.280 nan 0.000 0.546 285 G N 0.339 109.212 108.800 0.122 0.000 2.562 285 G HA2 0.463 4.423 3.960 -0.000 0.000 0.275 285 G HA3 0.463 4.423 3.960 -0.000 0.000 0.275 285 G C 0.047 175.014 174.900 0.112 0.000 1.196 285 G CA -0.156 44.995 45.100 0.085 0.000 0.908 285 G HN 1.116 nan 8.290 nan 0.000 0.524 286 G N -1.328 107.525 108.800 0.089 0.000 3.341 286 G HA2 0.295 4.255 3.960 -0.000 0.000 0.374 286 G HA3 0.295 4.255 3.960 -0.000 0.000 0.374 286 G C 0.679 175.640 174.900 0.102 0.000 0.885 286 G CA 0.231 45.386 45.100 0.091 0.000 0.740 286 G HN 1.497 nan 8.290 nan 0.000 0.390 287 G N 1.633 110.437 108.800 0.007 0.000 2.534 287 G HA2 0.610 4.570 3.960 -0.000 0.000 0.220 287 G HA3 0.610 4.570 3.960 -0.000 0.000 0.220 287 G C 1.934 176.787 174.900 -0.079 0.000 1.699 287 G CA 1.474 46.583 45.100 0.015 0.000 0.769 287 G HN 1.872 nan 8.290 nan 0.000 0.632 288 A N 0.428 123.121 122.820 -0.212 0.000 2.024 288 A HA -0.071 4.249 4.320 -0.000 0.000 0.220 288 A C 1.924 179.423 177.584 -0.143 0.000 1.164 288 A CA 1.971 53.876 52.037 -0.222 0.000 0.643 288 A CB -0.866 17.959 19.000 -0.291 0.000 0.806 288 A HN 0.653 nan 8.150 nan 0.000 0.451 289 H N -1.193 117.886 119.070 0.015 0.000 2.539 289 H HA 0.342 4.897 4.556 -0.000 0.000 0.267 289 H C 0.086 175.425 175.328 0.017 0.000 0.982 289 H CA -0.585 55.470 56.048 0.012 0.000 1.146 289 H CB -0.097 29.672 29.762 0.012 0.000 1.382 289 H HN 0.332 nan 8.280 nan 0.000 0.577 290 L N 1.063 122.349 121.223 0.105 0.000 2.514 290 L HA -0.108 4.232 4.340 -0.000 0.000 0.280 290 L C 1.260 178.167 176.870 0.062 0.000 1.223 290 L CA -0.152 54.742 54.840 0.090 0.000 0.864 290 L CB 0.796 42.917 42.059 0.103 0.000 1.118 290 L HN 0.298 nan 8.230 nan 0.000 0.494 291 S N 0.792 116.521 115.700 0.048 0.000 2.348 291 S HA -0.157 4.312 4.470 -0.000 0.000 0.221 291 S C 1.019 175.632 174.600 0.021 0.000 1.033 291 S CA 1.097 59.314 58.200 0.028 0.000 1.010 291 S CB -0.162 63.048 63.200 0.017 0.000 0.891 291 S HN 0.765 nan 8.310 nan 0.000 0.442 292 S N 3.002 118.721 115.700 0.031 0.000 2.555 292 S HA 0.071 4.541 4.470 -0.000 0.000 0.293 292 S C -1.737 172.865 174.600 0.004 0.000 1.248 292 S CA -1.315 56.902 58.200 0.029 0.000 1.096 292 S CB 0.595 63.844 63.200 0.083 0.000 0.881 292 S HN -0.012 nan 8.310 nan 0.000 0.498 293 P HA -0.122 nan 4.420 nan 0.000 0.216 293 P C 1.583 178.820 177.300 -0.105 0.000 1.150 293 P CA 0.485 63.546 63.100 -0.065 0.000 0.837 293 P CB 0.030 31.683 31.700 -0.079 0.000 0.786 294 L N -0.092 121.046 121.223 -0.141 0.000 2.017 294 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 294 L C 2.221 179.028 176.870 -0.105 0.000 1.073 294 L CA 2.184 56.874 54.840 -0.250 0.000 0.745 294 L CB -1.736 40.039 42.059 -0.473 0.000 0.894 294 L HN -0.101 nan 8.230 nan 0.000 0.432 295 A N -1.075 121.815 122.820 0.117 0.000 1.873 295 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 295 A C 2.558 180.037 177.584 -0.175 0.000 1.193 295 A CA 2.519 54.615 52.037 0.098 0.000 0.629 295 A CB -1.449 17.646 19.000 0.157 0.000 0.826 295 A HN 0.615 nan 8.150 nan 0.000 0.447 296 S N -0.293 115.351 115.700 -0.093 0.000 2.353 296 S HA -0.154 4.316 4.470 -0.000 0.000 0.222 296 S C 1.887 176.396 174.600 -0.152 0.000 1.035 296 S CA 1.679 59.813 58.200 -0.109 0.000 1.025 296 S CB -0.582 62.587 63.200 -0.052 0.000 0.902 296 S HN 0.461 nan 8.310 nan 0.000 0.440 297 I N 1.603 122.086 120.570 -0.144 0.000 2.614 297 I HA -0.067 4.103 4.170 -0.000 0.000 0.258 297 I C 2.697 178.702 176.117 -0.187 0.000 1.189 297 I CA 0.862 62.075 61.300 -0.145 0.000 1.462 297 I CB -0.420 37.504 38.000 -0.127 0.000 1.092 297 I HN 0.404 nan 8.210 nan 0.000 0.442 298 A N 0.743 123.411 122.820 -0.253 0.000 1.897 298 A HA -0.006 4.314 4.320 -0.000 0.000 0.215 298 A C 2.545 179.915 177.584 -0.357 0.000 1.181 298 A CA 1.494 53.352 52.037 -0.299 0.000 0.620 298 A CB -0.624 18.195 19.000 -0.302 0.000 0.821 298 A HN 0.381 nan 8.150 nan 0.000 0.443 299 A N -0.160 122.370 122.820 -0.484 0.000 1.897 299 A HA -0.034 4.286 4.320 -0.000 0.000 0.215 299 A C 2.424 179.920 177.584 -0.147 0.000 1.181 299 A CA 2.341 54.179 52.037 -0.331 0.000 0.620 299 A CB -1.284 17.552 19.000 -0.273 0.000 0.821 299 A HN 0.631 nan 8.150 nan 0.000 0.443 300 T N -1.235 113.233 114.554 -0.144 0.000 2.701 300 T HA -0.115 4.235 4.350 -0.000 0.000 0.263 300 T C 1.459 176.108 174.700 -0.085 0.000 1.040 300 T CA 1.321 63.361 62.100 -0.099 0.000 1.147 300 T CB -0.542 68.270 68.868 -0.093 0.000 0.865 300 T HN 0.426 nan 8.240 nan 0.000 0.426 301 N N 1.551 120.193 118.700 -0.097 0.000 2.461 301 N HA 0.062 4.802 4.740 -0.000 0.000 0.188 301 N C -0.367 175.094 175.510 -0.081 0.000 1.134 301 N CA 0.158 53.158 53.050 -0.084 0.000 0.878 301 N CB -0.091 38.343 38.487 -0.087 0.000 0.972 301 N HN 0.550 nan 8.380 nan 0.000 0.456 302 K N 0.586 120.936 120.400 -0.084 0.000 3.653 302 K HA -0.152 4.168 4.320 -0.000 0.000 0.275 302 K C 0.249 176.808 176.600 -0.069 0.000 0.962 302 K CA 0.123 56.375 56.287 -0.058 0.000 0.773 302 K CB -1.574 30.907 32.500 -0.031 0.000 1.463 302 K HN 0.265 nan 8.250 nan 0.000 0.450 303 L N -0.565 120.596 121.223 -0.103 0.000 2.653 303 L HA 0.166 4.506 4.340 -0.000 0.000 0.231 303 L C 0.888 177.689 176.870 -0.116 0.000 1.153 303 L CA -0.138 54.628 54.840 -0.124 0.000 0.933 303 L CB 0.157 42.111 42.059 -0.174 0.000 1.175 303 L HN 0.709 nan 8.230 nan 0.000 0.473 304 C N -3.726 115.548 119.300 -0.043 0.000 3.165 304 C HA 0.301 4.761 4.460 -0.000 0.000 0.345 304 C C 0.473 175.518 174.990 0.093 0.000 1.367 304 C CA -0.581 58.449 59.018 0.020 0.000 1.205 304 C CB 1.789 29.543 27.740 0.024 0.000 1.447 304 C HN 0.187 nan 8.230 nan 0.000 0.451 305 Q N 1.090 120.945 119.800 0.092 0.000 2.391 305 Q HA 0.481 4.821 4.340 -0.000 0.000 0.243 305 Q C 0.493 176.505 176.000 0.021 0.000 0.874 305 Q CA 1.348 57.187 55.803 0.060 0.000 0.950 305 Q CB 0.692 29.445 28.738 0.025 0.000 1.103 305 Q HN 1.589 nan 8.270 nan 0.000 0.544 306 S N -1.247 114.491 115.700 0.064 0.000 2.597 306 S HA 0.624 5.094 4.470 -0.000 0.000 0.274 306 S C -1.201 173.489 174.600 0.150 0.000 1.132 306 S CA -0.797 57.395 58.200 -0.013 0.000 0.835 306 S CB 0.379 63.547 63.200 -0.053 0.000 1.092 306 S HN 0.406 nan 8.310 nan 0.000 0.457 307 F N -0.308 119.707 119.950 0.109 0.000 2.678 307 F HA 0.851 5.378 4.527 -0.000 0.000 0.308 307 F C -1.823 174.115 175.800 0.230 0.000 1.118 307 F CA -0.980 57.115 58.000 0.159 0.000 0.959 307 F CB 1.337 40.416 39.000 0.132 0.000 1.305 307 F HN 0.863 nan 8.300 nan 0.000 0.443 308 Q N 0.822 120.999 119.800 0.628 0.000 2.320 308 Q HA 0.539 4.879 4.340 -0.000 0.000 0.272 308 Q C -1.326 175.011 176.000 0.562 0.000 1.023 308 Q CA -1.015 55.105 55.803 0.528 0.000 0.855 308 Q CB 2.005 30.973 28.738 0.384 0.000 1.367 308 Q HN 0.840 nan 8.270 nan 0.000 0.406 309 T N -0.326 114.504 114.554 0.460 0.000 2.913 309 T HA 0.783 5.133 4.350 -0.000 0.000 0.287 309 T C -0.246 174.633 174.700 0.299 0.000 1.008 309 T CA -0.453 61.813 62.100 0.278 0.000 1.067 309 T CB 0.350 69.370 68.868 0.254 0.000 0.996 309 T HN 0.601 nan 8.240 nan 0.000 0.513 310 F N -0.757 119.354 119.950 0.269 0.000 2.626 310 F HA 0.774 5.301 4.527 -0.000 0.000 0.311 310 F C -0.960 174.898 175.800 0.097 0.000 1.088 310 F CA -1.607 56.495 58.000 0.169 0.000 0.949 310 F CB 1.557 40.677 39.000 0.200 0.000 1.322 310 F HN 0.597 nan 8.300 nan 0.000 0.461 311 N N 2.008 120.882 118.700 0.290 0.000 2.707 311 N HA 0.388 5.128 4.740 -0.000 0.000 0.249 311 N C -1.824 173.672 175.510 -0.024 0.000 1.299 311 N CA -0.251 52.845 53.050 0.077 0.000 0.769 311 N CB 0.467 38.922 38.487 -0.052 0.000 1.236 311 N HN 0.732 nan 8.380 nan 0.000 0.524 312 I N 1.499 122.081 120.570 0.020 0.000 2.474 312 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 312 I C -0.044 175.791 176.117 -0.469 0.000 1.048 312 I CA -0.592 60.572 61.300 -0.227 0.000 1.383 312 I CB 0.848 38.762 38.000 -0.144 0.000 1.412 312 I HN 0.359 nan 8.210 nan 0.000 0.531 313 C N 5.792 124.589 119.300 -0.838 0.000 2.417 313 C HA 0.642 5.102 4.460 -0.000 0.000 0.324 313 C C -0.281 174.015 174.990 -1.158 0.000 1.240 313 C CA -0.709 57.647 59.018 -1.104 0.000 1.632 313 C CB 0.468 27.179 27.740 -1.716 0.000 2.241 313 C HN 0.613 nan 8.230 nan 0.000 0.499 314 Y N -0.011 120.115 120.300 -0.291 0.000 2.790 314 Y HA 0.560 5.110 4.550 -0.000 0.000 0.323 314 Y C 1.323 177.370 175.900 0.245 0.000 1.230 314 Y CA -0.553 57.609 58.100 0.102 0.000 1.121 314 Y CB 0.841 39.313 38.460 0.020 0.000 1.328 314 Y HN 0.685 nan 8.280 nan 0.000 0.514 315 A N 0.378 123.465 122.820 0.446 0.000 1.891 315 A HA -0.259 4.061 4.320 -0.000 0.000 0.221 315 A C 0.934 178.676 177.584 0.263 0.000 1.394 315 A CA 2.719 54.950 52.037 0.323 0.000 0.730 315 A CB -0.755 18.341 19.000 0.161 0.000 0.845 315 A HN 0.829 nan 8.150 nan 0.000 0.471 316 D N -1.902 118.609 120.400 0.185 0.000 2.650 316 D HA 0.286 4.926 4.640 -0.000 0.000 0.265 316 D C -0.094 176.296 176.300 0.150 0.000 1.339 316 D CA 0.398 54.497 54.000 0.166 0.000 0.816 316 D CB 0.687 41.571 40.800 0.139 0.000 1.091 316 D HN 0.387 nan 8.370 nan 0.000 0.483 317 T N -1.153 113.495 114.554 0.157 0.000 2.671 317 T HA 0.678 5.028 4.350 -0.000 0.000 0.300 317 T C -1.204 173.591 174.700 0.159 0.000 1.238 317 T CA -0.410 61.791 62.100 0.169 0.000 1.020 317 T CB 2.087 71.107 68.868 0.254 0.000 1.503 317 T HN 0.171 nan 8.240 nan 0.000 0.497 318 G N 0.308 109.225 108.800 0.194 0.000 2.368 318 G HA2 0.513 4.473 3.960 -0.000 0.000 0.293 318 G HA3 0.513 4.473 3.960 -0.000 0.000 0.293 318 G C -2.289 172.695 174.900 0.140 0.000 1.467 318 G CA -0.785 44.397 45.100 0.138 0.000 0.804 318 G HN 0.773 nan 8.290 nan 0.000 0.535 319 L N 0.605 121.915 121.223 0.145 0.000 2.287 319 L HA 0.669 5.009 4.340 -0.000 0.000 0.287 319 L C -0.719 176.265 176.870 0.190 0.000 1.022 319 L CA -0.868 54.077 54.840 0.175 0.000 0.814 319 L CB 1.624 43.827 42.059 0.239 0.000 1.217 319 L HN 0.451 nan 8.230 nan 0.000 0.420 320 L N 3.488 124.699 121.223 -0.020 0.000 2.356 320 L HA 0.998 5.338 4.340 -0.000 0.000 0.277 320 L C -0.060 176.670 176.870 -0.235 0.000 0.996 320 L CA 0.362 55.101 54.840 -0.169 0.000 0.822 320 L CB 1.515 43.299 42.059 -0.458 0.000 1.256 320 L HN 0.680 nan 8.230 nan 0.000 0.413 321 G N 2.820 111.389 108.800 -0.385 0.000 2.455 321 G HA2 0.632 4.592 3.960 -0.000 0.000 0.223 321 G HA3 0.632 4.592 3.960 -0.000 0.000 0.223 321 G C -1.864 172.683 174.900 -0.588 0.000 1.226 321 G CA 0.079 45.065 45.100 -0.191 0.000 0.948 321 G HN 1.128 nan 8.290 nan 0.000 0.478 322 A N -1.159 121.540 122.820 -0.200 0.000 2.564 322 A HA 0.912 5.232 4.320 -0.000 0.000 0.288 322 A C -1.112 176.689 177.584 0.361 0.000 1.164 322 A CA 0.238 52.275 52.037 -0.000 0.000 0.712 322 A CB 1.778 20.867 19.000 0.148 0.000 1.303 322 A HN 2.212 nan 8.150 nan 0.000 0.418 323 H N -0.850 118.487 119.070 0.444 0.000 2.930 323 H HA 0.766 5.322 4.556 -0.000 0.000 0.371 323 H C -1.250 174.300 175.328 0.371 0.000 1.169 323 H CA -0.876 55.392 56.048 0.365 0.000 1.157 323 H CB 1.343 31.485 29.762 0.633 0.000 1.789 323 H HN 1.138 nan 8.280 nan 0.000 0.547 324 F N 1.427 121.095 119.950 -0.469 0.000 2.711 324 F HA 0.740 5.267 4.527 -0.000 0.000 0.313 324 F C -2.180 173.305 175.800 -0.525 0.000 1.141 324 F CA -1.141 56.618 58.000 -0.401 0.000 0.941 324 F CB 0.735 39.684 39.000 -0.086 0.000 1.349 324 F HN 0.386 nan 8.300 nan 0.000 0.464 325 V N 1.429 121.347 119.914 0.007 0.000 2.623 325 V HA 0.710 4.830 4.120 -0.000 0.000 0.304 325 V C -0.587 175.540 176.094 0.055 0.000 1.054 325 V CA -0.468 61.711 62.300 -0.201 0.000 0.882 325 V CB 1.302 32.919 31.823 -0.343 0.000 1.002 325 V HN 1.416 nan 8.190 nan 0.000 0.424 326 C N 1.091 120.440 119.300 0.082 0.000 3.259 326 C HA 0.679 5.139 4.460 -0.000 0.000 0.344 326 C C -0.519 174.520 174.990 0.082 0.000 1.401 326 C CA -1.092 57.978 59.018 0.086 0.000 1.219 326 C CB 0.981 28.778 27.740 0.094 0.000 1.521 326 C HN 0.926 nan 8.230 nan 0.000 0.455 327 D N -0.402 120.031 120.400 0.055 0.000 2.400 327 D HA 0.224 4.864 4.640 -0.000 0.000 0.238 327 D C 1.505 177.852 176.300 0.078 0.000 1.157 327 D CA 0.819 54.860 54.000 0.070 0.000 0.889 327 D CB 0.645 41.454 40.800 0.015 0.000 1.199 327 D HN 0.860 nan 8.370 nan 0.000 0.436 328 H N 1.775 120.861 119.070 0.027 0.000 2.390 328 H HA -0.170 4.386 4.556 -0.000 0.000 0.298 328 H C 1.059 176.403 175.328 0.027 0.000 1.106 328 H CA 1.422 57.489 56.048 0.031 0.000 1.297 328 H CB -0.106 29.671 29.762 0.024 0.000 1.375 328 H HN 0.337 nan 8.280 nan 0.000 0.509 329 M N 0.665 119.960 119.600 -0.509 0.000 2.568 329 M HA 0.158 4.638 4.480 -0.000 0.000 0.226 329 M C 0.636 176.841 176.300 -0.158 0.000 1.148 329 M CA 0.353 55.455 55.300 -0.330 0.000 1.007 329 M CB 0.054 32.417 32.600 -0.394 0.000 1.651 329 M HN 0.300 nan 8.290 nan 0.000 0.488 330 S N -0.333 115.309 115.700 -0.096 0.000 2.666 330 S HA 0.327 4.797 4.470 -0.000 0.000 0.239 330 S C 1.632 176.194 174.600 -0.064 0.000 1.031 330 S CA -0.348 57.800 58.200 -0.085 0.000 1.015 330 S CB 0.544 63.687 63.200 -0.095 0.000 0.981 330 S HN 0.375 nan 8.310 nan 0.000 0.547 331 I N 1.789 122.370 120.570 0.020 0.000 2.226 331 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 331 I C 2.520 178.665 176.117 0.046 0.000 1.100 331 I CA 1.320 62.688 61.300 0.113 0.000 1.374 331 I CB -0.231 37.875 38.000 0.176 0.000 1.057 331 I HN 0.292 nan 8.210 nan 0.000 0.413 332 D N 1.469 121.875 120.400 0.010 0.000 2.077 332 D HA -0.201 4.438 4.640 -0.000 0.000 0.196 332 D C 1.618 177.901 176.300 -0.027 0.000 0.986 332 D CA 1.937 55.935 54.000 -0.002 0.000 0.829 332 D CB -0.157 40.630 40.800 -0.022 0.000 0.983 332 D HN 0.308 nan 8.370 nan 0.000 0.453 333 D N -0.213 120.147 120.400 -0.066 0.000 2.133 333 D HA -0.192 4.447 4.640 -0.000 0.000 0.195 333 D C 1.945 178.188 176.300 -0.095 0.000 0.997 333 D CA 1.162 55.130 54.000 -0.053 0.000 0.840 333 D CB -0.198 40.548 40.800 -0.091 0.000 0.947 333 D HN 0.164 nan 8.370 nan 0.000 0.452 334 M N -0.177 119.275 119.600 -0.246 0.000 2.108 334 M HA -0.096 4.384 4.480 -0.000 0.000 0.261 334 M C 1.956 177.946 176.300 -0.517 0.000 1.066 334 M CA 1.372 56.360 55.300 -0.520 0.000 1.107 334 M CB -0.259 31.799 32.600 -0.903 0.000 1.356 334 M HN 0.060 nan 8.290 nan 0.000 0.406 335 M N -0.928 118.502 119.600 -0.284 0.000 2.086 335 M HA -0.150 4.330 4.480 -0.000 0.000 0.261 335 M C 1.900 178.096 176.300 -0.174 0.000 1.067 335 M CA 1.736 56.944 55.300 -0.152 0.000 1.116 335 M CB -0.672 31.941 32.600 0.022 0.000 1.348 335 M HN 0.385 nan 8.290 nan 0.000 0.407 336 F N -0.256 119.569 119.950 -0.209 0.000 2.126 336 F HA -0.189 4.337 4.527 -0.000 0.000 0.299 336 F C 1.708 177.380 175.800 -0.213 0.000 1.096 336 F CA 1.817 59.712 58.000 -0.175 0.000 1.255 336 F CB -0.656 38.260 39.000 -0.141 0.000 0.997 336 F HN -0.007 nan 8.300 nan 0.000 0.479 337 V N 0.259 119.928 119.914 -0.408 0.000 2.453 337 V HA -0.216 3.904 4.120 -0.000 0.000 0.247 337 V C 2.314 178.045 176.094 -0.605 0.000 1.048 337 V CA 1.445 63.428 62.300 -0.529 0.000 1.049 337 V CB -0.693 30.923 31.823 -0.345 0.000 0.672 337 V HN 0.440 nan 8.190 nan 0.000 0.457 338 L N 0.414 121.256 121.223 -0.635 0.000 1.970 338 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 338 L C 2.486 178.761 176.870 -0.992 0.000 1.071 338 L CA 2.091 56.436 54.840 -0.824 0.000 0.751 338 L CB -0.938 40.665 42.059 -0.760 0.000 0.889 338 L HN 0.340 nan 8.230 nan 0.000 0.432 339 Q N -0.756 118.564 119.800 -0.799 0.000 2.234 339 Q HA -0.151 4.189 4.340 -0.000 0.000 0.206 339 Q C 2.038 177.758 176.000 -0.466 0.000 0.980 339 Q CA 1.176 56.620 55.803 -0.597 0.000 0.869 339 Q CB -0.540 28.021 28.738 -0.295 0.000 0.912 339 Q HN 0.758 nan 8.270 nan 0.000 0.436 340 G N 0.811 109.304 108.800 -0.511 0.000 2.418 340 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 340 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 340 G C 1.410 176.159 174.900 -0.252 0.000 1.158 340 G CA 0.467 45.383 45.100 -0.306 0.000 0.771 340 G HN 0.189 nan 8.290 nan 0.000 0.545 341 Q N -0.300 119.262 119.800 -0.398 0.000 2.079 341 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 341 Q C 2.442 178.266 176.000 -0.293 0.000 0.974 341 Q CA 0.875 56.482 55.803 -0.327 0.000 0.840 341 Q CB -0.431 28.083 28.738 -0.374 0.000 0.898 341 Q HN 0.653 nan 8.270 nan 0.000 0.430 342 W N 1.021 122.026 121.300 -0.493 0.000 2.317 342 W HA -0.147 4.513 4.660 -0.000 0.000 0.318 342 W C 2.166 178.340 176.519 -0.575 0.000 1.227 342 W CA 0.923 57.858 57.345 -0.683 0.000 1.269 342 W CB -0.849 28.070 29.460 -0.901 0.000 1.155 342 W HN 0.204 nan 8.180 nan 0.000 0.484 343 M N -0.476 118.863 119.600 -0.435 0.000 2.117 343 M HA -0.140 4.340 4.480 -0.000 0.000 0.262 343 M C 2.089 177.996 176.300 -0.655 0.000 1.065 343 M CA 1.455 56.273 55.300 -0.805 0.000 1.114 343 M CB -1.671 29.822 32.600 -1.846 0.000 1.361 343 M HN 0.063 nan 8.290 nan 0.000 0.408 344 R N 0.982 121.247 120.500 -0.392 0.000 2.096 344 R HA -0.137 4.203 4.340 -0.000 0.000 0.240 344 R C 2.211 178.446 176.300 -0.108 0.000 1.139 344 R CA 1.454 57.527 56.100 -0.045 0.000 0.952 344 R CB -0.301 30.030 30.300 0.052 0.000 0.854 344 R HN 0.349 nan 8.270 nan 0.000 0.436 345 L N -0.231 120.911 121.223 -0.135 0.000 2.093 345 L HA -0.230 4.110 4.340 -0.000 0.000 0.208 345 L C 2.687 179.485 176.870 -0.120 0.000 1.085 345 L CA 0.992 55.774 54.840 -0.096 0.000 0.755 345 L CB -0.329 41.690 42.059 -0.067 0.000 0.904 345 L HN 0.436 nan 8.230 nan 0.000 0.435 346 C N -0.557 118.631 119.300 -0.187 0.000 2.425 346 C HA -0.139 4.321 4.460 -0.000 0.000 0.277 346 C C 2.911 177.693 174.990 -0.347 0.000 1.280 346 C CA 1.637 60.529 59.018 -0.211 0.000 1.744 346 C CB -0.764 26.858 27.740 -0.198 0.000 1.989 346 C HN 0.693 nan 8.230 nan 0.000 0.491 347 T N -2.268 112.040 114.554 -0.411 0.000 3.044 347 T HA 0.018 4.368 4.350 -0.000 0.000 0.237 347 T C 1.212 175.804 174.700 -0.180 0.000 1.001 347 T CA 1.107 62.919 62.100 -0.481 0.000 1.160 347 T CB -0.372 68.101 68.868 -0.658 0.000 0.889 347 T HN 0.452 nan 8.240 nan 0.000 0.442 348 S N 1.178 116.834 115.700 -0.074 0.000 2.651 348 S HA 0.725 5.195 4.470 -0.000 0.000 0.246 348 S C 0.590 175.189 174.600 -0.001 0.000 1.039 348 S CA -0.512 57.689 58.200 0.002 0.000 1.013 348 S CB -0.146 63.090 63.200 0.060 0.000 0.861 348 S HN 0.765 nan 8.310 nan 0.000 0.485 349 A N 2.404 125.210 122.820 -0.023 0.000 2.565 349 A HA 0.460 4.780 4.320 -0.000 0.000 0.237 349 A C 0.819 178.404 177.584 0.001 0.000 1.053 349 A CA 0.183 52.213 52.037 -0.012 0.000 0.755 349 A CB -0.226 18.765 19.000 -0.014 0.000 0.980 349 A HN 0.609 nan 8.150 nan 0.000 0.506 350 T N 0.445 115.001 114.554 0.004 0.000 2.940 350 T HA 0.483 4.833 4.350 -0.000 0.000 0.288 350 T C 0.731 175.436 174.700 0.008 0.000 1.033 350 T CA -0.432 61.673 62.100 0.008 0.000 1.033 350 T CB 1.561 70.434 68.868 0.009 0.000 1.079 350 T HN 0.577 nan 8.240 nan 0.000 0.496 351 E N 0.877 121.083 120.200 0.010 0.000 2.097 351 E HA -0.139 4.211 4.350 -0.000 0.000 0.196 351 E C 2.275 178.880 176.600 0.008 0.000 1.000 351 E CA 1.709 58.115 56.400 0.010 0.000 0.804 351 E CB -0.364 29.343 29.700 0.011 0.000 0.740 351 E HN 0.658 nan 8.360 nan 0.000 0.454 352 S N -0.000 115.703 115.700 0.006 0.000 2.348 352 S HA -0.235 4.235 4.470 -0.000 0.000 0.221 352 S C 1.838 176.440 174.600 0.003 0.000 1.033 352 S CA 1.670 59.872 58.200 0.003 0.000 1.010 352 S CB -0.442 62.759 63.200 0.001 0.000 0.891 352 S HN 0.499 nan 8.310 nan 0.000 0.442 353 E N 0.394 120.596 120.200 0.003 0.000 2.160 353 E HA -0.125 4.225 4.350 -0.000 0.000 0.195 353 E C 1.927 178.531 176.600 0.007 0.000 0.991 353 E CA 1.636 58.038 56.400 0.004 0.000 0.810 353 E CB -0.539 29.162 29.700 0.002 0.000 0.742 353 E HN 0.460 nan 8.360 nan 0.000 0.466 354 V N 1.242 121.162 119.914 0.009 0.000 2.427 354 V HA -0.218 3.902 4.120 -0.000 0.000 0.248 354 V C 2.348 178.449 176.094 0.013 0.000 1.051 354 V CA 1.444 63.753 62.300 0.014 0.000 1.048 354 V CB -0.496 31.337 31.823 0.017 0.000 0.666 354 V HN 0.238 nan 8.190 nan 0.000 0.456 355 L N 0.514 121.742 121.223 0.008 0.000 2.056 355 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 355 L C 2.526 179.395 176.870 -0.003 0.000 1.078 355 L CA 1.998 56.840 54.840 0.004 0.000 0.749 355 L CB -0.851 41.209 42.059 0.000 0.000 0.901 355 L HN 0.229 nan 8.230 nan 0.000 0.433 356 R N -0.723 119.776 120.500 -0.002 0.000 2.083 356 R HA -0.139 4.201 4.340 -0.000 0.000 0.237 356 R C 2.181 178.480 176.300 -0.002 0.000 1.137 356 R CA 1.530 57.627 56.100 -0.006 0.000 0.951 356 R CB -0.831 29.467 30.300 -0.004 0.000 0.851 356 R HN 0.517 nan 8.270 nan 0.000 0.434 357 G N 1.082 109.886 108.800 0.007 0.000 2.480 357 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.216 357 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.216 357 G C 1.218 176.125 174.900 0.013 0.000 1.200 357 G CA 1.029 46.138 45.100 0.015 0.000 0.782 357 G HN 0.324 nan 8.290 nan 0.000 0.554 358 K N 0.399 120.806 120.400 0.013 0.000 2.074 358 K HA -0.135 4.185 4.320 -0.000 0.000 0.209 358 K C 2.368 178.966 176.600 -0.003 0.000 1.048 358 K CA 1.577 57.873 56.287 0.015 0.000 0.926 358 K CB -0.330 32.182 32.500 0.020 0.000 0.713 358 K HN 0.380 nan 8.250 nan 0.000 0.444 359 N N 0.668 119.356 118.700 -0.020 0.000 2.188 359 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 359 N C 1.818 177.305 175.510 -0.037 0.000 1.018 359 N CA 0.542 53.562 53.050 -0.049 0.000 0.858 359 N CB -0.027 38.427 38.487 -0.056 0.000 0.989 359 N HN 0.049 nan 8.380 nan 0.000 0.426 360 L N 0.270 121.484 121.223 -0.016 0.000 2.141 360 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 360 L C 2.082 178.955 176.870 0.005 0.000 1.094 360 L CA 0.515 55.352 54.840 -0.004 0.000 0.763 360 L CB -0.137 41.925 42.059 0.005 0.000 0.908 360 L HN 0.259 nan 8.230 nan 0.000 0.437 361 L N -0.302 120.924 121.223 0.005 0.000 2.131 361 L HA -0.091 4.248 4.340 -0.000 0.000 0.206 361 L C 2.612 179.486 176.870 0.008 0.000 1.087 361 L CA 1.500 56.342 54.840 0.005 0.000 0.767 361 L CB -0.429 41.633 42.059 0.006 0.000 0.917 361 L HN 0.050 nan 8.230 nan 0.000 0.441 362 R N -0.503 120.002 120.500 0.007 0.000 2.081 362 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 362 R C 2.080 178.395 176.300 0.025 0.000 1.131 362 R CA 1.542 57.657 56.100 0.026 0.000 0.960 362 R CB -0.492 29.776 30.300 -0.053 0.000 0.856 362 R HN 0.482 nan 8.270 nan 0.000 0.436 363 N N 0.484 119.179 118.700 -0.008 0.000 2.142 363 N HA -0.104 4.636 4.740 -0.000 0.000 0.186 363 N C 1.742 177.271 175.510 0.032 0.000 1.023 363 N CA 1.299 54.353 53.050 0.007 0.000 0.852 363 N CB -0.077 38.403 38.487 -0.011 0.000 0.998 363 N HN 0.212 nan 8.380 nan 0.000 0.424 364 A N 1.520 124.357 122.820 0.027 0.000 1.902 364 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 364 A C 2.239 179.850 177.584 0.045 0.000 1.181 364 A CA 0.960 53.017 52.037 0.033 0.000 0.623 364 A CB -0.711 18.298 19.000 0.015 0.000 0.818 364 A HN 0.222 nan 8.150 nan 0.000 0.443 365 L N -0.062 121.177 121.223 0.027 0.000 1.976 365 L HA -0.112 4.228 4.340 -0.000 0.000 0.209 365 L C 2.401 179.329 176.870 0.097 0.000 1.071 365 L CA 2.167 57.027 54.840 0.033 0.000 0.746 365 L CB -0.667 41.396 42.059 0.006 0.000 0.890 365 L HN 0.147 nan 8.230 nan 0.000 0.432 366 V N -1.101 118.874 119.914 0.102 0.000 2.427 366 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 366 V C 2.746 178.889 176.094 0.082 0.000 1.051 366 V CA 1.728 64.092 62.300 0.107 0.000 1.048 366 V CB -0.520 31.385 31.823 0.137 0.000 0.666 366 V HN 0.633 nan 8.190 nan 0.000 0.456 367 S N -1.294 114.453 115.700 0.078 0.000 2.423 367 S HA -0.232 4.238 4.470 -0.000 0.000 0.231 367 S C 2.072 176.715 174.600 0.072 0.000 1.014 367 S CA 1.388 59.625 58.200 0.061 0.000 0.965 367 S CB -0.460 62.772 63.200 0.053 0.000 0.785 367 S HN 0.795 nan 8.310 nan 0.000 0.495 368 H N 0.489 119.561 119.070 0.003 0.000 2.436 368 H HA 0.173 4.729 4.556 -0.000 0.000 0.294 368 H C 0.494 175.821 175.328 -0.003 0.000 1.048 368 H CA 0.752 56.797 56.048 -0.005 0.000 1.353 368 H CB -0.070 29.684 29.762 -0.013 0.000 1.414 368 H HN 0.338 nan 8.280 nan 0.000 0.536 369 L N 2.708 123.908 121.223 -0.039 0.000 2.583 369 L HA 0.101 4.440 4.340 -0.000 0.000 0.239 369 L C -0.626 176.199 176.870 -0.075 0.000 1.347 369 L CA -0.115 54.672 54.840 -0.088 0.000 1.246 369 L CB -0.101 41.969 42.059 0.020 0.000 1.496 369 L HN 0.100 nan 8.230 nan 0.000 0.413 370 D N 1.671 122.001 120.400 -0.117 0.000 2.420 370 D HA 0.583 5.223 4.640 -0.000 0.000 0.255 370 D C -0.048 176.202 176.300 -0.082 0.000 1.185 370 D CA -0.015 53.943 54.000 -0.069 0.000 0.904 370 D CB 1.319 42.094 40.800 -0.042 0.000 1.102 370 D HN 0.389 nan 8.370 nan 0.000 0.534 371 G N 1.743 110.503 108.800 -0.066 0.000 2.627 371 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.680 371 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.680 371 G C 0.937 175.800 174.900 -0.061 0.000 1.341 371 G CA -0.059 45.006 45.100 -0.058 0.000 0.835 371 G HN 0.451 nan 8.290 nan 0.000 0.643 372 T N -1.185 113.347 114.554 -0.037 0.000 2.737 372 T HA -0.193 4.157 4.350 -0.000 0.000 0.269 372 T C 2.312 176.983 174.700 -0.048 0.000 1.040 372 T CA 3.001 65.084 62.100 -0.029 0.000 1.142 372 T CB -0.597 68.270 68.868 -0.001 0.000 0.861 372 T HN 0.805 nan 8.240 nan 0.000 0.456 373 T N 3.020 117.540 114.554 -0.056 0.000 2.643 373 T HA -0.011 4.339 4.350 -0.000 0.000 0.264 373 T C -0.353 174.264 174.700 -0.139 0.000 1.045 373 T CA 1.689 63.732 62.100 -0.095 0.000 1.155 373 T CB -1.296 67.524 68.868 -0.080 0.000 0.863 373 T HN 0.405 nan 8.240 nan 0.000 0.420 374 P HA -0.002 nan 4.420 nan 0.000 0.217 374 P C 1.618 178.820 177.300 -0.163 0.000 1.150 374 P CA 0.574 63.544 63.100 -0.216 0.000 0.832 374 P CB -0.190 31.246 31.700 -0.439 0.000 0.787 375 V N -0.520 119.312 119.914 -0.137 0.000 2.358 375 V HA -0.273 3.847 4.120 -0.000 0.000 0.246 375 V C 2.646 178.660 176.094 -0.134 0.000 1.047 375 V CA 1.997 64.238 62.300 -0.099 0.000 1.035 375 V CB -1.478 30.305 31.823 -0.067 0.000 0.658 375 V HN 0.270 nan 8.190 nan 0.000 0.452 376 C N 0.113 119.328 119.300 -0.142 0.000 2.429 376 C HA -0.191 4.269 4.460 -0.000 0.000 0.277 376 C C 2.813 177.526 174.990 -0.462 0.000 1.262 376 C CA 1.769 60.668 59.018 -0.199 0.000 1.733 376 C CB -0.903 26.795 27.740 -0.070 0.000 2.010 376 C HN 0.708 nan 8.230 nan 0.000 0.483 377 E N -0.022 119.960 120.200 -0.365 0.000 2.110 377 E HA -0.269 4.081 4.350 -0.000 0.000 0.193 377 E C 1.644 177.927 176.600 -0.528 0.000 0.988 377 E CA 1.885 58.002 56.400 -0.471 0.000 0.804 377 E CB -0.401 29.320 29.700 0.035 0.000 0.745 377 E HN 0.705 nan 8.360 nan 0.000 0.458 378 D N -0.016 120.228 120.400 -0.260 0.000 2.144 378 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 378 D C 1.975 178.139 176.300 -0.225 0.000 0.984 378 D CA 0.946 54.856 54.000 -0.150 0.000 0.834 378 D CB -0.027 40.768 40.800 -0.008 0.000 0.955 378 D HN 0.247 nan 8.370 nan 0.000 0.465 379 I N -0.151 120.240 120.570 -0.299 0.000 2.163 379 I HA -0.074 4.096 4.170 -0.000 0.000 0.240 379 I C 2.547 178.441 176.117 -0.372 0.000 1.081 379 I CA 1.162 62.312 61.300 -0.251 0.000 1.353 379 I CB -0.642 37.237 38.000 -0.203 0.000 1.054 379 I HN 0.083 nan 8.210 nan 0.000 0.407 380 G N 0.543 108.926 108.800 -0.695 0.000 2.459 380 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.217 380 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.217 380 G C 1.851 176.349 174.900 -0.670 0.000 1.183 380 G CA 0.567 45.187 45.100 -0.799 0.000 0.776 380 G HN 0.216 nan 8.290 nan 0.000 0.552 381 R N 0.170 120.194 120.500 -0.792 0.000 2.073 381 R HA -0.066 4.274 4.340 -0.000 0.000 0.234 381 R C 3.077 179.085 176.300 -0.486 0.000 1.134 381 R CA 1.551 57.314 56.100 -0.563 0.000 0.952 381 R CB -0.420 29.645 30.300 -0.392 0.000 0.850 381 R HN 0.379 nan 8.270 nan 0.000 0.433 382 S N 1.260 116.774 115.700 -0.310 0.000 2.365 382 S HA -0.169 4.301 4.470 -0.000 0.000 0.225 382 S C 1.906 176.419 174.600 -0.144 0.000 1.039 382 S CA 1.218 59.332 58.200 -0.144 0.000 1.033 382 S CB -0.267 63.029 63.200 0.159 0.000 0.887 382 S HN 0.166 nan 8.310 nan 0.000 0.447 383 L N 1.001 122.140 121.223 -0.140 0.000 2.191 383 L HA -0.007 4.333 4.340 -0.000 0.000 0.212 383 L C 2.079 178.874 176.870 -0.124 0.000 1.103 383 L CA 1.015 55.797 54.840 -0.096 0.000 0.769 383 L CB -0.448 41.559 42.059 -0.086 0.000 0.908 383 L HN 0.293 nan 8.230 nan 0.000 0.438 384 L N -1.408 119.687 121.223 -0.212 0.000 2.131 384 L HA -0.118 4.222 4.340 -0.000 0.000 0.206 384 L C 2.483 179.228 176.870 -0.208 0.000 1.087 384 L CA 1.676 56.405 54.840 -0.185 0.000 0.767 384 L CB -0.644 41.268 42.059 -0.244 0.000 0.917 384 L HN 0.467 nan 8.230 nan 0.000 0.441 385 T N -4.804 109.505 114.554 -0.409 0.000 3.033 385 T HA -0.039 4.311 4.350 -0.000 0.000 0.248 385 T C 1.544 176.079 174.700 -0.275 0.000 1.040 385 T CA 0.367 62.160 62.100 -0.513 0.000 1.133 385 T CB -0.278 67.910 68.868 -1.133 0.000 0.895 385 T HN 0.257 nan 8.240 nan 0.000 0.465 386 Y N 1.027 121.298 120.300 -0.048 0.000 2.507 386 Y HA 0.437 4.987 4.550 -0.000 0.000 0.263 386 Y C 2.329 178.220 175.900 -0.015 0.000 1.093 386 Y CA -0.263 57.843 58.100 0.009 0.000 1.285 386 Y CB 0.409 38.887 38.460 0.031 0.000 1.115 386 Y HN 0.403 nan 8.280 nan 0.000 0.533 387 G N 1.122 109.978 108.800 0.093 0.000 2.212 387 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.266 387 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.266 387 G C 0.265 175.187 174.900 0.037 0.000 0.978 387 G CA 0.623 45.749 45.100 0.044 0.000 0.632 387 G HN 0.372 nan 8.290 nan 0.000 0.537 388 R N -1.555 118.988 120.500 0.072 0.000 2.987 388 R HA 0.836 5.176 4.340 -0.000 0.000 0.248 388 R C -0.295 176.035 176.300 0.050 0.000 1.264 388 R CA -1.062 55.051 56.100 0.022 0.000 1.026 388 R CB 0.747 31.030 30.300 -0.029 0.000 1.286 388 R HN 0.178 nan 8.270 nan 0.000 0.483 389 R N 0.879 121.378 120.500 -0.002 0.000 2.393 389 R HA 0.426 4.766 4.340 -0.000 0.000 0.315 389 R C -1.165 175.097 176.300 -0.065 0.000 0.952 389 R CA -0.252 55.858 56.100 0.015 0.000 0.842 389 R CB 0.780 31.076 30.300 -0.007 0.000 1.163 389 R HN 0.600 nan 8.270 nan 0.000 0.450 390 I N 7.527 128.041 120.570 -0.094 0.000 2.301 390 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 390 I C -1.837 174.113 176.117 -0.278 0.000 1.046 390 I CA -2.205 58.856 61.300 -0.399 0.000 1.282 390 I CB 1.379 38.781 38.000 -0.996 0.000 1.409 390 I HN 0.478 nan 8.210 nan 0.000 0.484 391 P HA 0.102 nan 4.420 nan 0.000 0.271 391 P C 0.755 178.019 177.300 -0.060 0.000 1.216 391 P CA -0.309 62.732 63.100 -0.100 0.000 0.776 391 P CB 0.726 32.360 31.700 -0.110 0.000 0.881 392 L N 2.320 123.593 121.223 0.083 0.000 2.089 392 L HA -0.315 4.025 4.340 -0.000 0.000 0.213 392 L C 2.434 179.356 176.870 0.087 0.000 1.079 392 L CA 2.473 57.415 54.840 0.170 0.000 0.758 392 L CB -1.320 40.809 42.059 0.117 0.000 0.891 392 L HN 0.436 nan 8.230 nan 0.000 0.433 393 A N -0.761 122.053 122.820 -0.010 0.000 1.940 393 A HA -0.272 4.048 4.320 -0.000 0.000 0.219 393 A C 2.374 179.938 177.584 -0.033 0.000 1.176 393 A CA 2.001 54.016 52.037 -0.037 0.000 0.631 393 A CB -0.524 18.437 19.000 -0.065 0.000 0.814 393 A HN 0.523 nan 8.150 nan 0.000 0.446 394 E N -1.214 118.923 120.200 -0.105 0.000 2.047 394 E HA -0.205 4.145 4.350 -0.000 0.000 0.191 394 E C 1.864 178.413 176.600 -0.085 0.000 0.987 394 E CA 1.099 57.397 56.400 -0.171 0.000 0.799 394 E CB -0.220 29.267 29.700 -0.355 0.000 0.752 394 E HN 0.831 nan 8.360 nan 0.000 0.449 395 W N 1.010 122.299 121.300 -0.017 0.000 2.342 395 W HA -0.188 4.472 4.660 -0.000 0.000 0.297 395 W C 2.384 178.921 176.519 0.030 0.000 1.213 395 W CA 0.700 58.046 57.345 0.002 0.000 1.251 395 W CB -0.040 29.430 29.460 0.016 0.000 1.136 395 W HN 0.228 nan 8.180 nan 0.000 0.526 396 E N 0.511 120.858 120.200 0.245 0.000 2.077 396 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 396 E C 2.197 178.883 176.600 0.143 0.000 0.989 396 E CA 2.043 58.562 56.400 0.198 0.000 0.800 396 E CB -0.750 29.047 29.700 0.162 0.000 0.746 396 E HN 0.001 nan 8.360 nan 0.000 0.452 397 S N -0.465 115.288 115.700 0.088 0.000 2.368 397 S HA -0.151 4.319 4.470 -0.000 0.000 0.225 397 S C 2.045 176.689 174.600 0.073 0.000 1.030 397 S CA 1.363 59.597 58.200 0.058 0.000 0.999 397 S CB -0.230 62.978 63.200 0.013 0.000 0.844 397 S HN 0.296 nan 8.310 nan 0.000 0.459 398 R N 0.026 120.584 120.500 0.097 0.000 2.115 398 R HA 0.106 4.446 4.340 -0.000 0.000 0.230 398 R C 2.259 178.638 176.300 0.131 0.000 1.111 398 R CA 1.581 57.752 56.100 0.118 0.000 0.976 398 R CB -0.348 30.053 30.300 0.168 0.000 0.870 398 R HN 0.481 nan 8.270 nan 0.000 0.445 399 I N 0.223 120.882 120.570 0.149 0.000 2.233 399 I HA -0.202 3.968 4.170 -0.000 0.000 0.243 399 I C 2.548 178.719 176.117 0.090 0.000 1.093 399 I CA 0.991 62.361 61.300 0.118 0.000 1.380 399 I CB -0.397 37.678 38.000 0.124 0.000 1.067 399 I HN 0.164 nan 8.210 nan 0.000 0.413 400 A N 0.595 123.471 122.820 0.094 0.000 1.958 400 A HA -0.279 4.041 4.320 -0.000 0.000 0.221 400 A C 2.139 179.758 177.584 0.058 0.000 1.178 400 A CA 1.992 54.074 52.037 0.075 0.000 0.642 400 A CB -0.712 18.335 19.000 0.078 0.000 0.816 400 A HN 0.496 nan 8.150 nan 0.000 0.453 401 E N -0.390 119.845 120.200 0.059 0.000 2.338 401 E HA 0.003 4.353 4.350 -0.000 0.000 0.197 401 E C -0.181 176.448 176.600 0.048 0.000 1.007 401 E CA 0.195 56.624 56.400 0.049 0.000 0.849 401 E CB -0.144 29.585 29.700 0.047 0.000 0.774 401 E HN 0.395 nan 8.360 nan 0.000 0.506 402 V N 3.653 123.599 119.914 0.054 0.000 2.479 402 V HA -0.007 4.113 4.120 -0.000 0.000 0.281 402 V C 0.288 176.405 176.094 0.040 0.000 1.031 402 V CA 0.028 62.358 62.300 0.049 0.000 1.038 402 V CB 0.437 32.292 31.823 0.053 0.000 0.981 402 V HN 0.200 nan 8.190 nan 0.000 0.478 403 D N 4.698 125.119 120.400 0.035 0.000 2.689 403 D HA 0.525 5.165 4.640 -0.000 0.000 0.255 403 D C 1.010 177.326 176.300 0.026 0.000 1.113 403 D CA -0.093 53.924 54.000 0.028 0.000 1.115 403 D CB 1.753 42.569 40.800 0.026 0.000 1.334 403 D HN 0.352 nan 8.370 nan 0.000 0.621 404 A N 0.103 122.936 122.820 0.021 0.000 1.883 404 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 404 A C 2.249 179.842 177.584 0.016 0.000 1.186 404 A CA 2.264 54.310 52.037 0.017 0.000 0.624 404 A CB -0.840 18.168 19.000 0.013 0.000 0.822 404 A HN 0.646 nan 8.150 nan 0.000 0.444 405 R N -0.436 120.075 120.500 0.018 0.000 2.103 405 R HA -0.133 4.207 4.340 -0.000 0.000 0.242 405 R C 1.948 178.261 176.300 0.022 0.000 1.142 405 R CA 1.934 58.044 56.100 0.018 0.000 0.960 405 R CB -0.452 29.860 30.300 0.021 0.000 0.858 405 R HN 0.336 nan 8.270 nan 0.000 0.439 406 V N 0.066 119.998 119.914 0.029 0.000 2.295 406 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 406 V C 2.406 178.525 176.094 0.041 0.000 1.049 406 V CA 1.683 64.006 62.300 0.039 0.000 1.024 406 V CB -0.350 31.500 31.823 0.046 0.000 0.648 406 V HN 0.193 nan 8.190 nan 0.000 0.447 407 V N 1.522 121.457 119.914 0.036 0.000 2.282 407 V HA -0.302 3.818 4.120 -0.000 0.000 0.249 407 V C 2.614 178.726 176.094 0.029 0.000 1.057 407 V CA 2.678 65.001 62.300 0.038 0.000 1.032 407 V CB -0.910 30.932 31.823 0.031 0.000 0.645 407 V HN 0.715 nan 8.190 nan 0.000 0.447 408 R N -0.012 120.491 120.500 0.004 0.000 2.307 408 R HA -0.055 4.285 4.340 -0.000 0.000 0.199 408 R C 1.834 178.117 176.300 -0.027 0.000 1.000 408 R CA 1.443 57.526 56.100 -0.029 0.000 1.023 408 R CB -0.208 30.057 30.300 -0.059 0.000 0.908 408 R HN 0.558 nan 8.270 nan 0.000 0.473 409 E N 0.753 120.956 120.200 0.004 0.000 2.127 409 E HA -0.004 4.346 4.350 -0.000 0.000 0.191 409 E C 1.771 178.386 176.600 0.026 0.000 0.964 409 E CA 0.386 56.789 56.400 0.006 0.000 0.832 409 E CB 0.426 30.137 29.700 0.018 0.000 0.790 409 E HN 0.117 nan 8.360 nan 0.000 0.465 410 V N 0.432 120.385 119.914 0.064 0.000 2.453 410 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 410 V C 2.257 178.458 176.094 0.179 0.000 1.048 410 V CA 1.223 63.598 62.300 0.125 0.000 1.049 410 V CB -0.235 31.666 31.823 0.131 0.000 0.672 410 V HN 0.502 nan 8.190 nan 0.000 0.457 411 C N -0.317 119.074 119.300 0.152 0.000 2.446 411 C HA -0.121 4.339 4.460 -0.000 0.000 0.277 411 C C 3.134 178.255 174.990 0.218 0.000 1.275 411 C CA 1.329 60.507 59.018 0.265 0.000 1.727 411 C CB -0.989 26.879 27.740 0.213 0.000 2.010 411 C HN 0.593 nan 8.230 nan 0.000 0.486 412 S N 0.598 116.346 115.700 0.079 0.000 2.365 412 S HA -0.261 4.209 4.470 -0.000 0.000 0.225 412 S C 1.895 176.506 174.600 0.018 0.000 1.039 412 S CA 1.784 60.008 58.200 0.041 0.000 1.033 412 S CB -0.417 62.742 63.200 -0.069 0.000 0.887 412 S HN 0.709 nan 8.310 nan 0.000 0.447 413 K N -0.125 120.226 120.400 -0.082 0.000 2.113 413 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 413 K C 1.521 177.827 176.600 -0.491 0.000 1.047 413 K CA 1.606 57.716 56.287 -0.295 0.000 0.928 413 K CB -0.171 32.074 32.500 -0.425 0.000 0.716 413 K HN 0.472 nan 8.250 nan 0.000 0.446 414 Y N -1.808 118.366 120.300 -0.209 0.000 2.524 414 Y HA 0.120 4.670 4.550 -0.000 0.000 0.270 414 Y C 1.509 177.119 175.900 -0.483 0.000 1.094 414 Y CA 0.189 58.041 58.100 -0.413 0.000 1.276 414 Y CB 0.233 38.321 38.460 -0.620 0.000 1.130 414 Y HN -0.039 nan 8.280 nan 0.000 0.536 415 F N -2.443 117.436 119.950 -0.117 0.000 2.298 415 F HA 0.070 4.597 4.527 -0.000 0.000 0.282 415 F C 0.511 176.236 175.800 -0.125 0.000 1.045 415 F CA -0.416 57.441 58.000 -0.238 0.000 1.280 415 F CB -0.577 38.220 39.000 -0.339 0.000 1.114 415 F HN -0.274 nan 8.300 nan 0.000 0.546 416 Y N 3.269 123.600 120.300 0.051 0.000 2.863 416 Y HA -0.117 4.432 4.550 -0.000 0.000 0.359 416 Y C 0.507 176.428 175.900 0.036 0.000 1.312 416 Y CA 0.112 58.216 58.100 0.006 0.000 1.650 416 Y CB -0.809 37.635 38.460 -0.026 0.000 1.201 416 Y HN 0.214 nan 8.280 nan 0.000 0.531 417 D N 2.953 123.149 120.400 -0.340 0.000 2.737 417 D HA -0.217 4.423 4.640 -0.000 0.000 0.238 417 D C -1.092 175.190 176.300 -0.029 0.000 1.157 417 D CA 0.857 54.765 54.000 -0.153 0.000 0.694 417 D CB -0.456 40.260 40.800 -0.140 0.000 1.021 417 D HN 0.590 nan 8.370 nan 0.000 0.420 418 Q N -0.351 119.441 119.800 -0.013 0.000 2.413 418 Q HA 0.490 4.830 4.340 -0.000 0.000 0.276 418 Q C -0.212 175.825 176.000 0.063 0.000 1.099 418 Q CA -0.662 55.144 55.803 0.004 0.000 0.814 418 Q CB 1.892 30.593 28.738 -0.061 0.000 1.379 418 Q HN 0.282 nan 8.270 nan 0.000 0.436 419 C N 2.899 122.274 119.300 0.125 0.000 2.514 419 C HA 0.446 4.905 4.460 -0.000 0.000 0.392 419 C C -1.860 173.297 174.990 0.278 0.000 1.294 419 C CA -0.708 58.450 59.018 0.234 0.000 1.957 419 C CB -0.306 27.601 27.740 0.279 0.000 2.541 419 C HN 0.537 nan 8.230 nan 0.000 0.569 420 P HA 0.513 nan 4.420 nan 0.000 0.283 420 P C -1.185 176.333 177.300 0.363 0.000 1.271 420 P CA -0.372 62.897 63.100 0.282 0.000 0.841 420 P CB 0.762 32.571 31.700 0.181 0.000 1.122 421 A N 1.244 124.253 122.820 0.315 0.000 2.260 421 A HA 0.577 4.897 4.320 -0.000 0.000 0.314 421 A C -0.598 177.074 177.584 0.147 0.000 1.257 421 A CA -0.536 51.573 52.037 0.121 0.000 0.871 421 A CB 0.161 19.134 19.000 -0.045 0.000 1.166 421 A HN 0.328 nan 8.150 nan 0.000 0.522 422 V N 1.532 121.538 119.914 0.154 0.000 2.628 422 V HA 0.806 4.926 4.120 -0.000 0.000 0.306 422 V C 0.270 176.419 176.094 0.092 0.000 1.045 422 V CA -0.109 62.275 62.300 0.140 0.000 0.905 422 V CB 1.706 33.640 31.823 0.184 0.000 0.997 422 V HN 1.254 nan 8.190 nan 0.000 0.436 423 A N 2.937 125.803 122.820 0.077 0.000 2.398 423 A HA 0.921 5.241 4.320 -0.000 0.000 0.301 423 A C -0.212 177.452 177.584 0.133 0.000 1.041 423 A CA -0.075 52.022 52.037 0.101 0.000 0.711 423 A CB 1.800 20.857 19.000 0.094 0.000 1.240 423 A HN 1.158 nan 8.150 nan 0.000 0.420 424 G N 0.173 109.093 108.800 0.200 0.000 2.563 424 G HA2 0.732 4.692 3.960 -0.000 0.000 0.302 424 G HA3 0.732 4.692 3.960 -0.000 0.000 0.302 424 G C -1.391 173.754 174.900 0.408 0.000 1.301 424 G CA -0.622 44.620 45.100 0.237 0.000 0.965 424 G HN 1.013 nan 8.290 nan 0.000 0.480 425 F N 0.513 120.562 119.950 0.165 0.000 2.665 425 F HA 0.572 5.099 4.527 -0.000 0.000 0.308 425 F C 0.524 176.379 175.800 0.090 0.000 1.112 425 F CA 0.501 58.578 58.000 0.130 0.000 0.972 425 F CB 1.969 40.997 39.000 0.047 0.000 1.295 425 F HN 1.429 nan 8.300 nan 0.000 0.440 426 G N 3.994 112.676 108.800 -0.197 0.000 2.445 426 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.212 426 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.212 426 G C -3.147 171.735 174.900 -0.031 0.000 1.217 426 G CA -0.732 44.227 45.100 -0.235 0.000 1.002 426 G HN 0.447 nan 8.290 nan 0.000 0.574 427 P HA 0.357 nan 4.420 nan 0.000 0.252 427 P C 0.797 178.154 177.300 0.095 0.000 1.727 427 P CA -0.037 63.084 63.100 0.036 0.000 1.134 427 P CB -0.801 30.920 31.700 0.035 0.000 1.876 428 I N -1.555 119.078 120.570 0.105 0.000 3.889 428 I HA 0.270 4.440 4.170 -0.000 0.000 0.332 428 I C 1.338 177.523 176.117 0.113 0.000 1.493 428 I CA -0.234 61.140 61.300 0.124 0.000 1.158 428 I CB -0.125 37.961 38.000 0.143 0.000 1.117 428 I HN 0.078 nan 8.210 nan 0.000 0.411 429 E N 2.753 123.016 120.200 0.104 0.000 2.097 429 E HA -0.302 4.048 4.350 -0.000 0.000 0.196 429 E C 1.901 178.554 176.600 0.088 0.000 1.000 429 E CA 2.117 58.572 56.400 0.090 0.000 0.804 429 E CB 0.044 29.795 29.700 0.085 0.000 0.740 429 E HN 0.861 nan 8.360 nan 0.000 0.454 430 Q N 0.631 120.489 119.800 0.098 0.000 2.280 430 Q HA 0.067 4.407 4.340 -0.000 0.000 0.202 430 Q C 0.125 176.174 176.000 0.081 0.000 0.903 430 Q CA -0.315 55.534 55.803 0.076 0.000 0.948 430 Q CB -0.004 28.765 28.738 0.051 0.000 1.058 430 Q HN 0.143 nan 8.270 nan 0.000 0.493 431 L N 2.667 123.949 121.223 0.099 0.000 2.513 431 L HA 0.276 4.616 4.340 -0.000 0.000 0.272 431 L C -2.322 174.599 176.870 0.085 0.000 1.187 431 L CA -1.494 53.410 54.840 0.107 0.000 0.895 431 L CB 0.356 42.485 42.059 0.118 0.000 1.147 431 L HN 0.078 nan 8.230 nan 0.000 0.483 432 P HA 0.030 nan 4.420 nan 0.000 0.267 432 P C -1.133 176.204 177.300 0.061 0.000 1.200 432 P CA -0.178 62.954 63.100 0.054 0.000 0.772 432 P CB 0.351 32.075 31.700 0.039 0.000 0.855 433 D N 0.529 120.965 120.400 0.059 0.000 2.423 433 D HA -0.104 4.535 4.640 -0.000 0.000 0.238 433 D C 0.975 177.332 176.300 0.095 0.000 1.142 433 D CA 0.157 54.209 54.000 0.086 0.000 0.884 433 D CB 0.279 41.126 40.800 0.077 0.000 1.199 433 D HN 0.379 nan 8.370 nan 0.000 0.438 434 Y N 3.185 123.514 120.300 0.048 0.000 2.114 434 Y HA -0.306 4.244 4.550 -0.000 0.000 0.282 434 Y C 1.857 177.793 175.900 0.061 0.000 1.165 434 Y CA 1.929 60.060 58.100 0.053 0.000 1.148 434 Y CB -0.154 38.330 38.460 0.040 0.000 0.972 434 Y HN 0.507 nan 8.280 nan 0.000 0.504 435 N N 0.270 119.092 118.700 0.203 0.000 2.094 435 N HA -0.204 4.536 4.740 -0.000 0.000 0.191 435 N C 1.856 177.382 175.510 0.027 0.000 1.023 435 N CA 1.810 54.943 53.050 0.138 0.000 0.857 435 N CB -0.362 38.209 38.487 0.140 0.000 1.013 435 N HN 0.491 nan 8.380 nan 0.000 0.426 436 R N 0.541 121.047 120.500 0.010 0.000 2.092 436 R HA 0.086 4.426 4.340 -0.000 0.000 0.231 436 R C 2.310 178.577 176.300 -0.056 0.000 1.119 436 R CA 0.642 56.737 56.100 -0.009 0.000 0.970 436 R CB -0.180 30.126 30.300 0.010 0.000 0.864 436 R HN 0.267 nan 8.270 nan 0.000 0.440 437 I N 0.391 120.887 120.570 -0.123 0.000 2.315 437 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 437 I C 2.531 178.528 176.117 -0.200 0.000 1.117 437 I CA 0.955 62.157 61.300 -0.163 0.000 1.404 437 I CB -0.184 37.667 38.000 -0.248 0.000 1.071 437 I HN 0.038 nan 8.210 nan 0.000 0.419 438 R N 0.846 121.175 120.500 -0.285 0.000 2.115 438 R HA -0.069 4.271 4.340 -0.000 0.000 0.230 438 R C 2.222 178.535 176.300 0.022 0.000 1.111 438 R CA 1.543 57.560 56.100 -0.138 0.000 0.976 438 R CB -0.611 29.675 30.300 -0.023 0.000 0.870 438 R HN 0.057 nan 8.270 nan 0.000 0.445 439 S N -1.156 114.545 115.700 0.001 0.000 2.527 439 S HA 0.105 4.575 4.470 -0.000 0.000 0.222 439 S C 1.347 175.701 174.600 -0.410 0.000 0.985 439 S CA 0.692 58.858 58.200 -0.057 0.000 0.921 439 S CB -0.005 63.209 63.200 0.024 0.000 0.772 439 S HN 0.613 nan 8.310 nan 0.000 0.529 440 G N 0.225 108.904 108.800 -0.202 0.000 3.042 440 G HA2 0.080 4.040 3.960 -0.000 0.000 0.212 440 G HA3 0.080 4.040 3.960 -0.000 0.000 0.212 440 G C 1.005 175.812 174.900 -0.155 0.000 1.166 440 G CA -0.063 44.937 45.100 -0.166 0.000 0.767 440 G HN 0.382 nan 8.290 nan 0.000 0.546 441 M N 0.447 119.967 119.600 -0.134 0.000 2.561 441 M HA 0.325 4.805 4.480 -0.000 0.000 0.238 441 M C 0.029 176.191 176.300 -0.229 0.000 1.131 441 M CA -0.071 55.181 55.300 -0.079 0.000 1.046 441 M CB -0.845 31.761 32.600 0.009 0.000 1.532 441 M HN 0.356 nan 8.290 nan 0.000 0.497 442 F N -1.338 118.437 119.950 -0.291 0.000 2.643 442 F HA 0.718 5.244 4.527 -0.000 0.000 0.314 442 F C -1.797 174.011 175.800 0.014 0.000 1.096 442 F CA -1.778 55.914 58.000 -0.513 0.000 0.953 442 F CB 0.858 39.602 39.000 -0.427 0.000 1.345 442 F HN 0.075 nan 8.300 nan 0.000 0.468 443 W N 3.120 124.588 121.300 0.280 0.000 2.883 443 W HA 0.666 5.326 4.660 -0.000 0.000 0.335 443 W C -1.045 175.732 176.519 0.431 0.000 1.083 443 W CA -2.325 55.153 57.345 0.222 0.000 1.233 443 W CB 0.469 29.956 29.460 0.045 0.000 1.412 443 W HN 0.710 nan 8.180 nan 0.000 0.490 444 L N 3.033 124.583 121.223 0.546 0.000 2.362 444 L HA -0.037 4.303 4.340 -0.000 0.000 0.219 444 L C 2.435 179.473 176.870 0.279 0.000 1.134 444 L CA 1.054 56.133 54.840 0.398 0.000 0.807 444 L CB -0.545 41.678 42.059 0.273 0.000 0.927 444 L HN 0.575 nan 8.230 nan 0.000 0.447 445 R N -0.737 119.898 120.500 0.226 0.000 2.066 445 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 445 R C 0.986 177.463 176.300 0.295 0.000 1.131 445 R CA 1.024 57.207 56.100 0.139 0.000 0.955 445 R CB -0.263 30.015 30.300 -0.037 0.000 0.851 445 R HN 0.080 nan 8.270 nan 0.000 0.432 446 F N 0.000 120.168 119.950 0.364 0.000 2.286 446 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 446 F CA 0.000 58.188 58.000 0.314 0.000 1.383 446 F CB 0.000 39.240 39.000 0.399 0.000 1.145 446 F HN 0.000 nan 8.300 nan 0.000 0.574