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 3mwc_1_A DATA FIRST_RESID 2 DATA SEQUENCE LTESARIDGV SLYEIVIPMK IPFQISSGTC YTRRSLVVEI REGDLFGYGE DATA SEQUENCE SAPFEEPFYL GETLETTKVI LKNHLLPMIL GKEPLSIEEF NHLIKNGIRG DATA SEQUENCE NHFARCGVEN AYWDLIAKKN KISLKAMIEK KMKNLGVKQE YLASNNYIES DATA SEQUENCE GAALGIPEDG RIETLIHQVE ESLQEGYRRI KIKIKPGWDV EPLQETRRAV DATA SEQUENCE GDHFPLWTDA NSSFELDQWE TFKAMDAAKC LFHEQPLHYE ALLDLKELGE DATA SEQUENCE RIETPICLDE SLISSRVAEF VAKLGISNIW NIKIQRVGGL LEAIKIYKIA DATA SEQUENCE TDNGIKLWGG TMPESGLGAR FLISLASFRG FVFPADVAAS EKWYGKGNDL DATA SEQUENCE VENTMTDGKI YVPDEPGASF DMTLSHLEAL GKKIWESQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.851 176.870 -0.031 0.000 1.165 2 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 2 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 3 T N 0.362 114.892 114.554 -0.039 0.000 2.897 3 T HA 0.529 4.889 4.350 0.017 0.000 0.294 3 T C 0.797 175.456 174.700 -0.069 0.000 1.004 3 T CA 0.703 62.777 62.100 -0.043 0.000 1.106 3 T CB 0.678 69.522 68.868 -0.040 0.000 0.949 3 T HN 0.826 nan 8.240 nan 0.000 0.520 4 E N 1.902 122.068 120.200 -0.057 0.000 2.624 4 E HA 0.163 4.523 4.350 0.017 0.000 0.210 4 E C -0.061 176.545 176.600 0.010 0.000 0.997 4 E CA -0.291 56.067 56.400 -0.070 0.000 0.999 4 E CB 0.619 30.282 29.700 -0.063 0.000 1.040 4 E HN 0.626 nan 8.360 nan 0.000 0.469 5 S N 0.364 116.064 115.700 0.001 0.000 2.549 5 S HA 0.844 5.324 4.470 0.017 0.000 0.297 5 S C -0.213 174.396 174.600 0.014 0.000 1.115 5 S CA -0.678 57.555 58.200 0.054 0.000 1.059 5 S CB 2.353 65.569 63.200 0.026 0.000 1.046 5 S HN 0.104 nan 8.310 nan 0.000 0.506 6 A N 1.774 124.637 122.820 0.072 0.000 2.605 6 A HA 0.733 5.063 4.320 0.017 0.000 0.294 6 A C -0.843 176.773 177.584 0.054 0.000 1.062 6 A CA -0.941 51.104 52.037 0.014 0.000 0.682 6 A CB 1.343 20.292 19.000 -0.086 0.000 1.278 6 A HN 0.963 nan 8.150 nan 0.000 0.410 7 R N 1.731 122.238 120.500 0.013 0.000 2.346 7 R HA 0.531 4.881 4.340 0.017 0.000 0.311 7 R C -0.983 175.326 176.300 0.014 0.000 0.983 7 R CA -0.723 55.390 56.100 0.021 0.000 0.880 7 R CB 0.514 30.818 30.300 0.006 0.000 1.100 7 R HN 0.556 nan 8.270 nan 0.000 0.453 8 I N 5.429 126.024 120.570 0.042 0.000 2.260 8 I HA 0.035 4.215 4.170 0.017 0.000 0.297 8 I C 0.370 176.507 176.117 0.033 0.000 1.143 8 I CA 0.061 61.389 61.300 0.047 0.000 1.271 8 I CB 0.488 38.548 38.000 0.101 0.000 1.461 8 I HN 0.699 nan 8.210 nan 0.000 0.530 9 D N 4.229 124.627 120.400 -0.004 0.000 2.213 9 D HA 0.086 4.736 4.640 0.017 0.000 0.205 9 D C 1.148 177.452 176.300 0.007 0.000 0.961 9 D CA 0.799 54.793 54.000 -0.009 0.000 0.853 9 D CB 0.835 41.609 40.800 -0.044 0.000 0.967 9 D HN 0.602 nan 8.370 nan 0.000 0.496 10 G N -0.559 108.251 108.800 0.017 0.000 2.733 10 G HA2 0.514 4.484 3.960 0.017 0.000 0.297 10 G HA3 0.514 4.484 3.960 0.017 0.000 0.297 10 G C -1.527 173.435 174.900 0.104 0.000 1.422 10 G CA -0.394 44.736 45.100 0.050 0.000 0.942 10 G HN -0.067 nan 8.290 nan 0.000 0.510 11 V N 0.416 120.419 119.914 0.150 0.000 2.760 11 V HA 0.831 4.961 4.120 0.017 0.000 0.309 11 V C -0.191 176.075 176.094 0.287 0.000 1.077 11 V CA -0.716 61.732 62.300 0.247 0.000 0.910 11 V CB 1.886 33.915 31.823 0.344 0.000 1.008 11 V HN 0.888 nan 8.190 nan 0.000 0.424 12 S N 3.391 119.277 115.700 0.311 0.000 2.595 12 S HA 0.844 5.324 4.470 0.017 0.000 0.281 12 S C -1.421 173.375 174.600 0.327 0.000 1.117 12 S CA -0.569 57.799 58.200 0.280 0.000 0.873 12 S CB 2.200 65.488 63.200 0.146 0.000 1.108 12 S HN 0.599 nan 8.310 nan 0.000 0.477 13 L N 2.170 123.548 121.223 0.258 0.000 2.381 13 L HA 0.615 4.965 4.340 0.017 0.000 0.274 13 L C -2.053 174.863 176.870 0.076 0.000 0.988 13 L CA -0.315 54.662 54.840 0.227 0.000 0.824 13 L CB 0.849 43.032 42.059 0.205 0.000 1.263 13 L HN 0.715 nan 8.230 nan 0.000 0.410 14 Y N 2.300 122.682 120.300 0.136 0.000 2.409 14 Y HA 0.495 5.054 4.550 0.016 0.000 0.339 14 Y C 0.006 175.941 175.900 0.058 0.000 1.033 14 Y CA -0.507 57.648 58.100 0.090 0.000 1.094 14 Y CB 1.804 40.308 38.460 0.072 0.000 1.210 14 Y HN 0.551 nan 8.280 nan 0.000 0.456 15 E N 4.761 125.067 120.200 0.176 0.000 2.109 15 E HA 0.415 4.775 4.350 0.017 0.000 0.278 15 E C -1.055 175.600 176.600 0.092 0.000 0.954 15 E CA -0.585 55.878 56.400 0.105 0.000 0.779 15 E CB 0.597 30.336 29.700 0.065 0.000 1.093 15 E HN 0.624 nan 8.360 nan 0.000 0.401 16 I N 1.180 121.782 120.570 0.052 0.000 2.498 16 I HA 0.625 4.805 4.170 0.017 0.000 0.301 16 I C -1.003 175.111 176.117 -0.005 0.000 0.984 16 I CA -1.047 60.255 61.300 0.002 0.000 1.204 16 I CB 1.785 39.752 38.000 -0.055 0.000 1.362 16 I HN 0.172 nan 8.210 nan 0.000 0.471 17 V N 6.553 126.459 119.914 -0.012 0.000 2.524 17 V HA 0.471 4.601 4.120 0.017 0.000 0.297 17 V C -0.271 175.825 176.094 0.004 0.000 1.035 17 V CA -0.273 62.036 62.300 0.015 0.000 0.867 17 V CB 1.559 33.407 31.823 0.042 0.000 1.004 17 V HN 0.587 nan 8.190 nan 0.000 0.426 18 I N 6.143 126.723 120.570 0.017 0.000 2.410 18 I HA 0.409 4.589 4.170 0.017 0.000 0.286 18 I C -2.656 173.547 176.117 0.143 0.000 1.009 18 I CA -2.188 59.118 61.300 0.011 0.000 1.111 18 I CB 2.562 40.447 38.000 -0.193 0.000 1.262 18 I HN 0.364 nan 8.210 nan 0.000 0.443 19 P HA 0.094 nan 4.420 nan 0.000 0.267 19 P C -0.495 176.829 177.300 0.039 0.000 1.209 19 P CA 0.023 63.199 63.100 0.126 0.000 0.763 19 P CB 0.340 32.161 31.700 0.202 0.000 0.816 20 M N 3.420 122.925 119.600 -0.158 0.000 2.200 20 M HA 0.112 4.602 4.480 0.017 0.000 0.355 20 M C 1.525 177.699 176.300 -0.209 0.000 1.283 20 M CA 0.247 55.505 55.300 -0.070 0.000 1.124 20 M CB 0.584 33.185 32.600 0.001 0.000 1.625 20 M HN 0.428 nan 8.290 nan 0.000 0.463 21 K N 2.961 123.316 120.400 -0.075 0.000 2.155 21 K HA 0.102 4.432 4.320 0.017 0.000 0.203 21 K C 0.188 176.742 176.600 -0.077 0.000 1.052 21 K CA 0.928 57.166 56.287 -0.082 0.000 0.948 21 K CB 0.331 32.791 32.500 -0.067 0.000 0.728 21 K HN 0.596 nan 8.250 nan 0.000 0.448 22 I N 2.816 123.374 120.570 -0.020 0.000 2.621 22 I HA 0.221 4.400 4.170 0.017 0.000 0.276 22 I C -2.481 173.777 176.117 0.236 0.000 1.118 22 I CA -2.387 58.947 61.300 0.057 0.000 1.159 22 I CB 1.342 39.297 38.000 -0.074 0.000 1.357 22 I HN -0.168 nan 8.210 nan 0.000 0.513 23 P HA -0.008 nan 4.420 nan 0.000 0.263 23 P C -0.654 176.843 177.300 0.328 0.000 1.195 23 P CA 0.332 63.564 63.100 0.220 0.000 0.762 23 P CB 0.092 31.881 31.700 0.149 0.000 0.799 24 F N 0.574 120.592 119.950 0.112 0.000 2.575 24 F HA 0.460 4.996 4.527 0.016 0.000 0.330 24 F C 0.153 175.984 175.800 0.052 0.000 1.056 24 F CA -1.795 56.268 58.000 0.106 0.000 0.964 24 F CB 0.597 39.677 39.000 0.134 0.000 1.258 24 F HN 0.272 nan 8.300 nan 0.000 0.484 25 Q N 3.950 123.725 119.800 -0.041 0.000 2.409 25 Q HA 0.315 4.665 4.340 0.017 0.000 0.240 25 Q C 0.105 175.902 176.000 -0.338 0.000 1.226 25 Q CA -0.159 55.540 55.803 -0.173 0.000 0.895 25 Q CB -0.361 28.339 28.738 -0.064 0.000 1.491 25 Q HN 0.828 nan 8.270 nan 0.000 0.509 26 I N -1.397 118.842 120.570 -0.552 0.000 3.418 26 I HA 0.150 4.329 4.170 0.017 0.000 0.279 26 I C 0.988 176.887 176.117 -0.363 0.000 1.143 26 I CA -0.609 60.391 61.300 -0.499 0.000 0.983 26 I CB 0.834 38.552 38.000 -0.470 0.000 1.558 26 I HN 0.380 nan 8.210 nan 0.000 0.766 27 S N -0.017 115.397 115.700 -0.477 0.000 2.561 27 S HA -0.002 4.478 4.470 0.017 0.000 0.225 27 S C 1.097 175.286 174.600 -0.686 0.000 0.977 27 S CA 0.724 58.516 58.200 -0.679 0.000 0.926 27 S CB -0.587 61.928 63.200 -1.142 0.000 0.769 27 S HN 0.835 nan 8.310 nan 0.000 0.533 28 S N -0.779 114.633 115.700 -0.479 0.000 2.941 28 S HA 0.643 5.123 4.470 0.017 0.000 0.251 28 S C 0.642 175.148 174.600 -0.158 0.000 1.029 28 S CA 0.115 58.149 58.200 -0.276 0.000 1.062 28 S CB 0.347 63.461 63.200 -0.143 0.000 0.977 28 S HN 0.723 nan 8.310 nan 0.000 0.552 29 G N 1.438 110.131 108.800 -0.179 0.000 2.456 29 G HA2 -0.056 3.914 3.960 0.017 0.000 0.204 29 G HA3 -0.056 3.914 3.960 0.017 0.000 0.204 29 G C -0.149 174.671 174.900 -0.134 0.000 1.193 29 G CA -0.252 44.771 45.100 -0.127 0.000 1.220 29 G HN 0.582 nan 8.290 nan 0.000 0.565 30 T N -0.761 113.745 114.554 -0.080 0.000 2.729 30 T HA 0.461 4.821 4.350 0.017 0.000 0.298 30 T C 0.070 174.726 174.700 -0.074 0.000 1.013 30 T CA 1.004 63.069 62.100 -0.058 0.000 0.957 30 T CB 1.223 70.094 68.868 0.006 0.000 1.130 30 T HN 1.921 nan 8.240 nan 0.000 0.526 31 C N 1.665 120.956 119.300 -0.014 0.000 2.400 31 C HA 0.218 4.688 4.460 0.017 0.000 0.373 31 C C 0.490 175.572 174.990 0.153 0.000 0.715 31 C CA -1.026 58.003 59.018 0.019 0.000 0.906 31 C CB -1.792 25.828 27.740 -0.199 0.000 1.334 31 C HN 0.965 nan 8.230 nan 0.000 0.689 32 Y N 3.130 123.480 120.300 0.082 0.000 2.457 32 Y HA 0.235 4.793 4.550 0.015 0.000 0.292 32 Y C 1.262 177.254 175.900 0.153 0.000 1.125 32 Y CA 2.073 60.243 58.100 0.116 0.000 1.254 32 Y CB 0.375 38.884 38.460 0.081 0.000 1.012 32 Y HN 0.659 nan 8.280 nan 0.000 0.555 33 T N -1.341 113.386 114.554 0.288 0.000 2.952 33 T HA 0.448 4.808 4.350 0.017 0.000 0.305 33 T C -1.190 173.637 174.700 0.210 0.000 1.064 33 T CA -1.035 61.216 62.100 0.251 0.000 1.008 33 T CB 1.833 70.888 68.868 0.311 0.000 1.078 33 T HN 0.095 nan 8.240 nan 0.000 0.459 34 R N 1.774 122.403 120.500 0.216 0.000 2.248 34 R HA 0.477 4.827 4.340 0.017 0.000 0.328 34 R C -0.069 176.281 176.300 0.084 0.000 1.067 34 R CA -0.395 55.809 56.100 0.173 0.000 0.924 34 R CB 0.271 30.710 30.300 0.231 0.000 1.013 34 R HN 0.702 nan 8.270 nan 0.000 0.454 35 R N 2.725 123.257 120.500 0.053 0.000 2.360 35 R HA 0.482 4.832 4.340 0.017 0.000 0.318 35 R C -1.088 175.197 176.300 -0.024 0.000 0.950 35 R CA -0.247 55.865 56.100 0.021 0.000 0.837 35 R CB 1.281 31.601 30.300 0.033 0.000 1.165 35 R HN 0.680 nan 8.270 nan 0.000 0.458 36 S N 3.160 118.845 115.700 -0.024 0.000 2.685 36 S HA 0.605 5.085 4.470 0.017 0.000 0.282 36 S C -1.420 173.176 174.600 -0.007 0.000 1.159 36 S CA -0.666 57.509 58.200 -0.042 0.000 0.833 36 S CB 1.323 64.499 63.200 -0.040 0.000 1.151 36 S HN 0.459 nan 8.310 nan 0.000 0.485 37 L N 1.564 122.788 121.223 0.002 0.000 2.346 37 L HA 0.754 5.104 4.340 0.017 0.000 0.274 37 L C -1.158 175.767 176.870 0.091 0.000 1.007 37 L CA -0.834 54.038 54.840 0.053 0.000 0.818 37 L CB 1.878 43.959 42.059 0.036 0.000 1.284 37 L HN 0.291 nan 8.230 nan 0.000 0.424 38 V N 3.264 123.276 119.914 0.163 0.000 2.444 38 V HA 0.352 4.481 4.120 0.017 0.000 0.294 38 V C -0.185 176.093 176.094 0.307 0.000 1.022 38 V CA -0.651 61.773 62.300 0.206 0.000 0.850 38 V CB 2.201 34.110 31.823 0.143 0.000 0.992 38 V HN 0.407 nan 8.190 nan 0.000 0.426 39 V N 4.636 124.708 119.914 0.263 0.000 2.432 39 V HA 0.371 4.501 4.120 0.017 0.000 0.275 39 V C 0.205 176.460 176.094 0.267 0.000 1.043 39 V CA -0.342 62.112 62.300 0.256 0.000 0.925 39 V CB 1.491 33.422 31.823 0.181 0.000 0.985 39 V HN 0.926 nan 8.190 nan 0.000 0.466 40 E N 5.267 125.633 120.200 0.277 0.000 2.145 40 E HA 0.548 4.908 4.350 0.017 0.000 0.270 40 E C -1.311 175.349 176.600 0.101 0.000 0.906 40 E CA -0.571 55.879 56.400 0.084 0.000 0.761 40 E CB 1.352 31.235 29.700 0.304 0.000 1.116 40 E HN 0.628 nan 8.360 nan 0.000 0.408 41 I N 4.306 124.873 120.570 -0.005 0.000 2.404 41 I HA 0.396 4.576 4.170 0.017 0.000 0.293 41 I C -0.041 176.050 176.117 -0.043 0.000 0.992 41 I CA -0.787 60.534 61.300 0.035 0.000 1.149 41 I CB 1.790 39.815 38.000 0.040 0.000 1.315 41 I HN 0.376 nan 8.210 nan 0.000 0.446 42 R N 5.654 126.112 120.500 -0.070 0.000 2.437 42 R HA 0.390 4.740 4.340 0.017 0.000 0.310 42 R C -0.894 175.262 176.300 -0.239 0.000 0.955 42 R CA -0.504 55.416 56.100 -0.301 0.000 0.851 42 R CB 1.472 31.590 30.300 -0.304 0.000 1.161 42 R HN 0.657 nan 8.270 nan 0.000 0.446 43 E N 3.700 123.726 120.200 -0.290 0.000 2.155 43 E HA 0.326 4.686 4.350 0.017 0.000 0.264 43 E C 0.330 176.796 176.600 -0.223 0.000 0.886 43 E CA 0.069 56.351 56.400 -0.196 0.000 0.752 43 E CB 1.228 30.843 29.700 -0.141 0.000 1.133 43 E HN 0.871 nan 8.360 nan 0.000 0.414 44 G N 5.329 114.027 108.800 -0.170 0.000 2.672 44 G HA2 -0.385 3.585 3.960 0.017 0.000 0.332 44 G HA3 -0.385 3.585 3.960 0.017 0.000 0.332 44 G C 0.607 175.382 174.900 -0.208 0.000 1.213 44 G CA 0.713 45.728 45.100 -0.142 0.000 0.980 44 G HN 0.671 nan 8.290 nan 0.000 0.548 45 D N 0.818 121.114 120.400 -0.174 0.000 2.369 45 D HA 0.353 5.003 4.640 0.017 0.000 0.211 45 D C 1.033 177.203 176.300 -0.216 0.000 1.077 45 D CA 0.027 53.941 54.000 -0.143 0.000 0.842 45 D CB 0.157 40.956 40.800 -0.002 0.000 0.947 45 D HN 0.337 nan 8.370 nan 0.000 0.509 46 L N 0.241 121.275 121.223 -0.316 0.000 2.357 46 L HA 0.414 4.764 4.340 0.017 0.000 0.273 46 L C -0.572 176.010 176.870 -0.480 0.000 1.080 46 L CA -0.550 54.161 54.840 -0.215 0.000 0.803 46 L CB 0.996 42.982 42.059 -0.122 0.000 1.174 46 L HN -0.226 nan 8.230 nan 0.000 0.443 47 F N 0.069 120.010 119.950 -0.015 0.000 2.547 47 F HA 0.568 5.104 4.527 0.015 0.000 0.316 47 F C 0.573 176.266 175.800 -0.178 0.000 1.121 47 F CA -0.678 57.245 58.000 -0.129 0.000 0.911 47 F CB 2.034 40.971 39.000 -0.105 0.000 1.179 47 F HN 0.357 nan 8.300 nan 0.000 0.443 48 G N 1.823 110.547 108.800 -0.127 0.000 2.388 48 G HA2 0.593 4.563 3.960 0.017 0.000 0.330 48 G HA3 0.593 4.563 3.960 0.017 0.000 0.330 48 G C -2.041 172.699 174.900 -0.266 0.000 1.142 48 G CA -0.439 44.620 45.100 -0.069 0.000 0.908 48 G HN 0.486 nan 8.290 nan 0.000 0.473 49 Y N -0.082 120.349 120.300 0.219 0.000 2.462 49 Y HA 0.681 5.240 4.550 0.015 0.000 0.346 49 Y C 0.669 176.731 175.900 0.270 0.000 0.976 49 Y CA -0.515 57.706 58.100 0.201 0.000 1.044 49 Y CB 2.925 41.456 38.460 0.118 0.000 1.230 49 Y HN 0.812 nan 8.280 nan 0.000 0.455 50 G N 1.134 110.140 108.800 0.343 0.000 2.660 50 G HA2 0.539 4.509 3.960 0.017 0.000 0.294 50 G HA3 0.539 4.509 3.960 0.017 0.000 0.294 50 G C -2.004 173.000 174.900 0.174 0.000 1.369 50 G CA -0.842 44.389 45.100 0.219 0.000 0.912 50 G HN 0.511 nan 8.290 nan 0.000 0.479 51 E N 0.199 120.468 120.200 0.116 0.000 2.171 51 E HA 0.570 4.930 4.350 0.017 0.000 0.271 51 E C -0.701 175.936 176.600 0.062 0.000 0.916 51 E CA -0.545 55.913 56.400 0.097 0.000 0.774 51 E CB 1.358 31.119 29.700 0.103 0.000 1.128 51 E HN 0.277 nan 8.360 nan 0.000 0.403 52 S N 2.249 117.984 115.700 0.058 0.000 2.437 52 S HA 0.568 5.048 4.470 0.017 0.000 0.305 52 S C -0.511 174.072 174.600 -0.028 0.000 1.109 52 S CA -0.603 57.636 58.200 0.064 0.000 1.099 52 S CB 1.610 64.852 63.200 0.070 0.000 1.004 52 S HN 0.567 nan 8.310 nan 0.000 0.475 53 A N 4.740 127.514 122.820 -0.078 0.000 3.248 53 A HA 0.507 4.837 4.320 0.017 0.000 0.315 53 A C -2.556 174.534 177.584 -0.824 0.000 0.974 53 A CA -1.424 50.436 52.037 -0.295 0.000 0.939 53 A CB -0.003 18.892 19.000 -0.175 0.000 1.061 53 A HN 0.516 nan 8.150 nan 0.000 0.481 54 P HA 0.403 nan 4.420 nan 0.000 0.276 54 P C -0.373 176.377 177.300 -0.917 0.000 1.261 54 P CA -0.187 61.979 63.100 -1.558 0.000 0.800 54 P CB 0.609 31.754 31.700 -0.926 0.000 1.066 55 F N -0.333 119.287 119.950 -0.549 0.000 2.375 55 F HA 0.173 4.705 4.527 0.009 0.000 0.313 55 F C 2.140 177.809 175.800 -0.218 0.000 1.176 55 F CA 0.097 57.907 58.000 -0.316 0.000 1.142 55 F CB -0.054 38.689 39.000 -0.428 0.000 1.275 55 F HN 0.368 nan 8.300 nan 0.000 0.544 56 E N -0.416 119.854 120.200 0.116 0.000 2.299 56 E HA -0.026 4.333 4.350 0.017 0.000 0.193 56 E C -0.116 176.522 176.600 0.063 0.000 0.998 56 E CA 0.563 56.998 56.400 0.058 0.000 0.851 56 E CB 0.198 29.938 29.700 0.067 0.000 0.795 56 E HN 0.432 nan 8.360 nan 0.000 0.492 57 E N 0.779 121.040 120.200 0.102 0.000 2.202 57 E HA 0.160 4.520 4.350 0.017 0.000 0.272 57 E C -2.175 174.413 176.600 -0.020 0.000 0.951 57 E CA -2.407 54.057 56.400 0.107 0.000 0.813 57 E CB 1.223 31.082 29.700 0.265 0.000 1.151 57 E HN -0.091 nan 8.360 nan 0.000 0.398 58 P HA 0.080 nan 4.420 nan 0.000 0.249 58 P C 0.444 177.745 177.300 0.002 0.000 1.593 58 P CA 0.028 63.120 63.100 -0.013 0.000 0.896 58 P CB -0.807 30.911 31.700 0.030 0.000 1.581 59 F N -3.067 116.914 119.950 0.052 0.000 2.797 59 F HA 0.266 4.810 4.527 0.028 0.000 0.302 59 F C 0.139 175.988 175.800 0.081 0.000 1.130 59 F CA -0.929 57.083 58.000 0.019 0.000 1.387 59 F CB -0.718 38.249 39.000 -0.055 0.000 1.107 59 F HN -0.192 nan 8.300 nan 0.000 0.577 60 Y N 1.988 122.076 120.300 -0.352 0.000 2.555 60 Y HA 0.493 5.049 4.550 0.010 0.000 0.326 60 Y C 0.530 176.424 175.900 -0.010 0.000 0.984 60 Y CA -1.654 56.387 58.100 -0.097 0.000 1.298 60 Y CB 0.358 38.846 38.460 0.047 0.000 1.094 60 Y HN 0.199 nan 8.280 nan 0.000 0.500 61 L N 4.275 125.301 121.223 -0.329 0.000 5.051 61 L HA -0.401 3.949 4.340 0.017 0.000 0.432 61 L C 1.297 178.104 176.870 -0.105 0.000 1.055 61 L CA 1.246 55.909 54.840 -0.294 0.000 1.095 61 L CB -1.425 40.425 42.059 -0.348 0.000 1.957 61 L HN 1.011 nan 8.230 nan 0.000 0.727 62 G N -0.537 108.244 108.800 -0.031 0.000 2.175 62 G HA2 -0.248 3.722 3.960 0.017 0.000 0.244 62 G HA3 -0.248 3.722 3.960 0.017 0.000 0.244 62 G C 0.068 174.985 174.900 0.029 0.000 0.982 62 G CA 0.521 45.622 45.100 0.000 0.000 0.641 62 G HN 0.523 nan 8.290 nan 0.000 0.527 63 E N 1.150 121.400 120.200 0.085 0.000 2.266 63 E HA 0.559 4.919 4.350 0.017 0.000 0.277 63 E C 0.607 177.231 176.600 0.040 0.000 1.018 63 E CA 0.229 56.695 56.400 0.110 0.000 0.840 63 E CB 1.254 31.116 29.700 0.271 0.000 1.082 63 E HN 0.420 nan 8.360 nan 0.000 0.395 64 T N -0.646 113.904 114.554 -0.006 0.000 2.907 64 T HA 0.217 4.577 4.350 0.017 0.000 0.290 64 T C 0.701 175.350 174.700 -0.084 0.000 1.066 64 T CA -0.885 61.181 62.100 -0.055 0.000 1.012 64 T CB 1.019 69.876 68.868 -0.020 0.000 1.184 64 T HN 0.325 nan 8.240 nan 0.000 0.522 65 L N 0.673 121.835 121.223 -0.102 0.000 2.013 65 L HA -0.045 4.305 4.340 0.017 0.000 0.212 65 L C 2.515 179.357 176.870 -0.046 0.000 1.073 65 L CA 2.012 56.798 54.840 -0.090 0.000 0.753 65 L CB -0.972 41.046 42.059 -0.068 0.000 0.890 65 L HN 0.767 nan 8.230 nan 0.000 0.432 66 E N -0.557 119.628 120.200 -0.025 0.000 2.047 66 E HA -0.178 4.182 4.350 0.017 0.000 0.191 66 E C 2.231 178.825 176.600 -0.010 0.000 0.987 66 E CA 1.882 58.275 56.400 -0.012 0.000 0.799 66 E CB -0.526 29.173 29.700 -0.001 0.000 0.752 66 E HN 0.767 nan 8.360 nan 0.000 0.449 67 T N -1.752 112.799 114.554 -0.005 0.000 2.867 67 T HA -0.082 4.278 4.350 0.017 0.000 0.268 67 T C 2.012 176.715 174.700 0.004 0.000 1.057 67 T CA 1.715 63.819 62.100 0.006 0.000 1.136 67 T CB -0.555 68.321 68.868 0.014 0.000 0.874 67 T HN -0.051 nan 8.240 nan 0.000 0.466 68 T N 1.888 116.440 114.554 -0.004 0.000 2.746 68 T HA -0.026 4.334 4.350 0.017 0.000 0.267 68 T C 1.960 176.644 174.700 -0.028 0.000 1.039 68 T CA 1.363 63.462 62.100 -0.001 0.000 1.142 68 T CB -0.244 68.617 68.868 -0.012 0.000 0.866 68 T HN 0.510 nan 8.240 nan 0.000 0.444 69 K N 0.560 120.937 120.400 -0.038 0.000 2.032 69 K HA -0.075 4.255 4.320 0.017 0.000 0.209 69 K C 2.332 178.879 176.600 -0.089 0.000 1.048 69 K CA 1.070 57.319 56.287 -0.064 0.000 0.927 69 K CB -0.548 31.928 32.500 -0.040 0.000 0.712 69 K HN 0.140 nan 8.250 nan 0.000 0.441 70 V N 1.975 121.861 119.914 -0.046 0.000 2.255 70 V HA -0.273 3.857 4.120 0.017 0.000 0.247 70 V C 2.271 178.354 176.094 -0.018 0.000 1.051 70 V CA 1.549 63.828 62.300 -0.034 0.000 1.018 70 V CB -0.406 31.423 31.823 0.009 0.000 0.641 70 V HN 0.287 nan 8.190 nan 0.000 0.445 71 I N -0.554 120.032 120.570 0.027 0.000 2.208 71 I HA -0.241 3.939 4.170 0.017 0.000 0.245 71 I C 2.320 178.435 176.117 -0.004 0.000 1.097 71 I CA 1.853 63.200 61.300 0.079 0.000 1.363 71 I CB -0.980 37.039 38.000 0.032 0.000 1.051 71 I HN 0.290 nan 8.210 nan 0.000 0.413 72 L N 0.066 121.227 121.223 -0.104 0.000 2.023 72 L HA -0.181 4.169 4.340 0.017 0.000 0.205 72 L C 2.583 179.197 176.870 -0.427 0.000 1.073 72 L CA 1.291 56.010 54.840 -0.202 0.000 0.745 72 L CB -0.418 41.530 42.059 -0.184 0.000 0.900 72 L HN 0.134 nan 8.230 nan 0.000 0.435 73 K N -0.192 119.885 120.400 -0.538 0.000 2.025 73 K HA -0.108 4.222 4.320 0.017 0.000 0.207 73 K C 1.701 177.993 176.600 -0.513 0.000 1.049 73 K CA 1.375 57.123 56.287 -0.899 0.000 0.933 73 K CB -0.070 32.051 32.500 -0.630 0.000 0.714 73 K HN 0.247 nan 8.250 nan 0.000 0.438 74 N N -0.683 117.817 118.700 -0.334 0.000 2.392 74 N HA -0.002 4.748 4.740 0.017 0.000 0.177 74 N C 1.088 176.262 175.510 -0.559 0.000 1.066 74 N CA 0.785 53.603 53.050 -0.387 0.000 0.895 74 N CB 0.414 38.629 38.487 -0.454 0.000 0.988 74 N HN 0.344 nan 8.380 nan 0.000 0.457 75 H N -1.082 117.925 119.070 -0.105 0.000 2.074 75 H HA 0.137 4.687 4.556 -0.011 0.000 0.198 75 H C 1.485 176.763 175.328 -0.084 0.000 0.938 75 H CA -0.259 55.744 56.048 -0.074 0.000 1.125 75 H CB -0.148 29.574 29.762 -0.066 0.000 1.195 75 H HN -0.062 nan 8.280 nan 0.000 0.430 76 L N 1.960 123.203 121.223 0.033 0.000 2.027 76 L HA -0.046 4.304 4.340 0.017 0.000 0.206 76 L C 2.238 179.085 176.870 -0.039 0.000 1.074 76 L CA 1.419 56.243 54.840 -0.027 0.000 0.745 76 L CB -1.094 40.937 42.059 -0.048 0.000 0.898 76 L HN 0.152 nan 8.230 nan 0.000 0.433 77 L N -0.528 120.629 121.223 -0.109 0.000 2.056 77 L HA -0.122 4.228 4.340 0.017 0.000 0.207 77 L C -0.076 176.856 176.870 0.103 0.000 1.078 77 L CA 1.052 55.859 54.840 -0.055 0.000 0.749 77 L CB -2.062 39.806 42.059 -0.319 0.000 0.901 77 L HN 0.241 nan 8.230 nan 0.000 0.433 78 P HA -0.206 nan 4.420 nan 0.000 0.216 78 P C 1.886 179.247 177.300 0.103 0.000 1.153 78 P CA 1.491 64.689 63.100 0.164 0.000 0.848 78 P CB -0.010 31.764 31.700 0.122 0.000 0.787 79 M N -0.337 119.299 119.600 0.060 0.000 2.108 79 M HA -0.157 4.333 4.480 0.017 0.000 0.261 79 M C 1.829 178.160 176.300 0.052 0.000 1.066 79 M CA 1.967 57.291 55.300 0.041 0.000 1.107 79 M CB -0.544 32.060 32.600 0.006 0.000 1.356 79 M HN -0.117 nan 8.290 nan 0.000 0.406 80 I N -1.183 119.433 120.570 0.076 0.000 3.059 80 I HA 0.054 4.234 4.170 0.017 0.000 0.270 80 I C 0.580 176.784 176.117 0.146 0.000 1.238 80 I CA -0.268 61.111 61.300 0.131 0.000 1.478 80 I CB -0.401 37.734 38.000 0.225 0.000 1.097 80 I HN 0.137 nan 8.210 nan 0.000 0.455 81 L N 3.544 124.849 121.223 0.137 0.000 2.513 81 L HA 0.336 4.686 4.340 0.017 0.000 0.272 81 L C 1.192 178.115 176.870 0.089 0.000 1.187 81 L CA 1.381 56.296 54.840 0.126 0.000 0.895 81 L CB 0.114 42.256 42.059 0.138 0.000 1.147 81 L HN 0.582 nan 8.230 nan 0.000 0.483 82 G N 2.536 111.380 108.800 0.074 0.000 2.205 82 G HA2 -0.250 3.720 3.960 0.017 0.000 0.261 82 G HA3 -0.250 3.720 3.960 0.017 0.000 0.261 82 G C 0.526 175.459 174.900 0.055 0.000 0.980 82 G CA 0.259 45.391 45.100 0.053 0.000 0.632 82 G HN 0.600 nan 8.290 nan 0.000 0.533 83 K N 0.832 121.277 120.400 0.075 0.000 2.258 83 K HA 0.392 4.722 4.320 0.017 0.000 0.264 83 K C 0.250 176.892 176.600 0.070 0.000 1.007 83 K CA -0.059 56.274 56.287 0.076 0.000 0.941 83 K CB 1.184 33.745 32.500 0.103 0.000 0.966 83 K HN 0.501 nan 8.250 nan 0.000 0.480 84 E N 2.938 123.173 120.200 0.058 0.000 3.037 84 E HA 0.195 4.554 4.350 0.017 0.000 0.220 84 E C -2.274 174.357 176.600 0.052 0.000 1.142 84 E CA -1.794 54.637 56.400 0.052 0.000 0.888 84 E CB 0.615 30.335 29.700 0.034 0.000 1.329 84 E HN 0.232 nan 8.360 nan 0.000 0.409 85 P HA -0.030 nan 4.420 nan 0.000 0.266 85 P C 0.495 177.825 177.300 0.049 0.000 1.195 85 P CA 0.102 63.228 63.100 0.043 0.000 0.768 85 P CB 1.140 32.834 31.700 -0.009 0.000 0.838 86 L N 0.674 121.918 121.223 0.034 0.000 2.418 86 L HA 0.018 4.368 4.340 0.017 0.000 0.218 86 L C 1.197 178.086 176.870 0.032 0.000 1.125 86 L CA 0.808 55.665 54.840 0.028 0.000 0.835 86 L CB -0.131 41.934 42.059 0.011 0.000 0.953 86 L HN 0.576 nan 8.230 nan 0.000 0.454 87 S N -2.903 112.820 115.700 0.038 0.000 2.636 87 S HA 0.334 4.814 4.470 0.017 0.000 0.268 87 S C 0.452 175.080 174.600 0.046 0.000 1.159 87 S CA -0.797 57.423 58.200 0.034 0.000 0.815 87 S CB 0.869 64.071 63.200 0.003 0.000 1.130 87 S HN -0.045 nan 8.310 nan 0.000 0.471 88 I N 1.247 121.825 120.570 0.013 0.000 2.226 88 I HA -0.146 4.034 4.170 0.017 0.000 0.245 88 I C 2.280 178.418 176.117 0.034 0.000 1.100 88 I CA 1.569 62.856 61.300 -0.020 0.000 1.374 88 I CB -0.396 37.417 38.000 -0.311 0.000 1.057 88 I HN 0.719 nan 8.210 nan 0.000 0.413 89 E N 0.511 120.724 120.200 0.022 0.000 2.106 89 E HA -0.192 4.168 4.350 0.017 0.000 0.192 89 E C 2.099 178.728 176.600 0.048 0.000 0.984 89 E CA 0.884 57.311 56.400 0.044 0.000 0.806 89 E CB -0.157 29.561 29.700 0.030 0.000 0.750 89 E HN 0.340 nan 8.360 nan 0.000 0.458 90 E N -0.148 120.071 120.200 0.033 0.000 2.107 90 E HA -0.116 4.244 4.350 0.017 0.000 0.191 90 E C 1.846 178.475 176.600 0.049 0.000 0.982 90 E CA 0.500 56.921 56.400 0.035 0.000 0.809 90 E CB -0.287 29.421 29.700 0.014 0.000 0.756 90 E HN 0.259 nan 8.360 nan 0.000 0.459 91 F N 2.604 122.447 119.950 -0.180 0.000 2.171 91 F HA -0.136 4.402 4.527 0.018 0.000 0.300 91 F C 1.912 177.620 175.800 -0.153 0.000 1.090 91 F CA 1.180 59.009 58.000 -0.286 0.000 1.293 91 F CB -0.199 38.383 39.000 -0.696 0.000 1.013 91 F HN -0.007 nan 8.300 nan 0.000 0.486 92 N N -0.716 117.957 118.700 -0.046 0.000 2.104 92 N HA -0.278 4.472 4.740 0.017 0.000 0.190 92 N C 2.096 177.532 175.510 -0.123 0.000 1.024 92 N CA 1.466 54.464 53.050 -0.087 0.000 0.853 92 N CB -0.699 37.807 38.487 0.032 0.000 1.008 92 N HN 0.461 nan 8.380 nan 0.000 0.424 93 H N 1.215 120.211 119.070 -0.123 0.000 2.353 93 H HA -0.106 4.462 4.556 0.020 0.000 0.300 93 H C 2.229 177.463 175.328 -0.156 0.000 1.090 93 H CA 1.015 56.997 56.048 -0.111 0.000 1.327 93 H CB -0.085 29.635 29.762 -0.070 0.000 1.383 93 H HN 0.106 nan 8.280 nan 0.000 0.508 94 L N 2.165 123.308 121.223 -0.134 0.000 2.042 94 L HA -0.183 4.167 4.340 0.017 0.000 0.210 94 L C 2.563 179.236 176.870 -0.329 0.000 1.076 94 L CA 1.942 56.657 54.840 -0.208 0.000 0.749 94 L CB -0.912 41.013 42.059 -0.224 0.000 0.893 94 L HN 0.502 nan 8.230 nan 0.000 0.432 95 I N -4.119 116.178 120.570 -0.454 0.000 2.761 95 I HA -0.108 4.072 4.170 0.017 0.000 0.261 95 I C 1.955 177.904 176.117 -0.279 0.000 1.198 95 I CA 0.930 61.988 61.300 -0.403 0.000 1.482 95 I CB -0.563 37.134 38.000 -0.505 0.000 1.100 95 I HN 0.136 nan 8.210 nan 0.000 0.445 96 K N 1.115 121.341 120.400 -0.290 0.000 2.365 96 K HA -0.017 4.313 4.320 0.017 0.000 0.197 96 K C 1.623 178.069 176.600 -0.257 0.000 1.042 96 K CA 0.785 56.924 56.287 -0.246 0.000 0.987 96 K CB -0.149 32.205 32.500 -0.243 0.000 0.779 96 K HN 0.310 nan 8.250 nan 0.000 0.484 97 N N 0.890 119.406 118.700 -0.306 0.000 2.109 97 N HA -0.093 4.656 4.740 0.017 0.000 0.188 97 N C 1.639 177.050 175.510 -0.166 0.000 1.034 97 N CA 1.494 54.377 53.050 -0.278 0.000 0.846 97 N CB -0.164 38.165 38.487 -0.262 0.000 1.010 97 N HN 0.139 nan 8.380 nan 0.000 0.425 98 G N -1.079 107.635 108.800 -0.142 0.000 2.985 98 G HA2 0.274 4.244 3.960 0.017 0.000 0.209 98 G HA3 0.274 4.244 3.960 0.017 0.000 0.209 98 G C -0.085 174.739 174.900 -0.128 0.000 1.165 98 G CA 0.005 45.041 45.100 -0.106 0.000 0.776 98 G HN 0.280 nan 8.290 nan 0.000 0.541 99 I N 0.261 120.751 120.570 -0.134 0.000 2.563 99 I HA 0.326 4.506 4.170 0.017 0.000 0.281 99 I C -0.197 175.860 176.117 -0.099 0.000 1.110 99 I CA -0.696 60.528 61.300 -0.128 0.000 1.073 99 I CB 1.873 39.803 38.000 -0.117 0.000 1.215 99 I HN -0.145 nan 8.210 nan 0.000 0.460 100 R N 2.861 123.312 120.500 -0.082 0.000 2.577 100 R HA 0.702 5.052 4.340 0.017 0.000 0.269 100 R C 0.994 177.287 176.300 -0.013 0.000 1.084 100 R CA 0.523 56.597 56.100 -0.043 0.000 1.163 100 R CB 0.878 31.153 30.300 -0.042 0.000 1.100 100 R HN 0.833 nan 8.270 nan 0.000 0.547 101 G N 1.329 110.149 108.800 0.034 0.000 2.574 101 G HA2 -0.403 3.567 3.960 0.017 0.000 0.282 101 G HA3 -0.403 3.567 3.960 0.017 0.000 0.282 101 G C -0.422 174.545 174.900 0.111 0.000 1.257 101 G CA 0.205 45.311 45.100 0.010 0.000 0.956 101 G HN 0.842 nan 8.290 nan 0.000 0.560 102 N N -0.246 118.470 118.700 0.026 0.000 2.714 102 N HA -0.191 4.559 4.740 0.017 0.000 0.253 102 N C 0.922 176.516 175.510 0.140 0.000 1.024 102 N CA 1.363 54.455 53.050 0.070 0.000 0.726 102 N CB -1.335 37.173 38.487 0.036 0.000 0.908 102 N HN 0.807 nan 8.380 nan 0.000 0.542 103 H N -1.236 117.767 119.070 -0.112 0.000 2.421 103 H HA -0.086 4.479 4.556 0.014 0.000 0.298 103 H C 1.414 176.646 175.328 -0.160 0.000 1.087 103 H CA 1.111 57.051 56.048 -0.181 0.000 1.330 103 H CB 0.052 29.643 29.762 -0.285 0.000 1.388 103 H HN 0.284 nan 8.280 nan 0.000 0.526 104 F N 0.892 120.892 119.950 0.083 0.000 2.146 104 F HA -0.140 4.392 4.527 0.008 0.000 0.298 104 F C 2.742 178.537 175.800 -0.008 0.000 1.096 104 F CA 0.925 58.934 58.000 0.016 0.000 1.275 104 F CB -0.565 38.428 39.000 -0.012 0.000 1.008 104 F HN 0.126 nan 8.300 nan 0.000 0.480 105 A N 0.073 123.004 122.820 0.185 0.000 1.877 105 A HA -0.212 4.118 4.320 0.017 0.000 0.216 105 A C 2.342 179.949 177.584 0.037 0.000 1.186 105 A CA 1.781 53.867 52.037 0.082 0.000 0.620 105 A CB -0.830 18.198 19.000 0.046 0.000 0.822 105 A HN 0.326 nan 8.150 nan 0.000 0.443 106 R N -0.690 119.816 120.500 0.009 0.000 2.081 106 R HA -0.181 4.169 4.340 0.017 0.000 0.235 106 R C 2.329 178.610 176.300 -0.033 0.000 1.131 106 R CA 1.827 57.899 56.100 -0.046 0.000 0.960 106 R CB -0.836 29.400 30.300 -0.107 0.000 0.856 106 R HN 0.597 nan 8.270 nan 0.000 0.436 107 C N 0.137 119.419 119.300 -0.032 0.000 2.429 107 C HA 0.012 4.482 4.460 0.017 0.000 0.277 107 C C 2.753 177.718 174.990 -0.041 0.000 1.262 107 C CA 1.235 60.222 59.018 -0.052 0.000 1.733 107 C CB -1.390 26.319 27.740 -0.052 0.000 2.010 107 C HN 0.732 nan 8.230 nan 0.000 0.483 108 G N -0.112 108.696 108.800 0.014 0.000 2.418 108 G HA2 -0.129 3.841 3.960 0.017 0.000 0.217 108 G HA3 -0.129 3.841 3.960 0.017 0.000 0.217 108 G C 1.699 176.637 174.900 0.064 0.000 1.158 108 G CA 1.371 46.487 45.100 0.027 0.000 0.771 108 G HN 0.469 nan 8.290 nan 0.000 0.545 109 V N 0.444 120.416 119.914 0.096 0.000 2.379 109 V HA -0.101 4.029 4.120 0.017 0.000 0.245 109 V C 2.649 178.938 176.094 0.326 0.000 1.044 109 V CA 1.874 64.290 62.300 0.194 0.000 1.036 109 V CB -0.167 31.746 31.823 0.150 0.000 0.664 109 V HN 0.386 nan 8.190 nan 0.000 0.453 110 E N 0.790 121.137 120.200 0.244 0.000 2.051 110 E HA -0.221 4.139 4.350 0.017 0.000 0.192 110 E C 2.021 178.840 176.600 0.365 0.000 0.991 110 E CA 1.680 58.306 56.400 0.377 0.000 0.799 110 E CB -0.246 29.575 29.700 0.200 0.000 0.748 110 E HN 0.726 nan 8.360 nan 0.000 0.449 111 N N 0.077 118.788 118.700 0.020 0.000 2.120 111 N HA -0.145 4.605 4.740 0.017 0.000 0.188 111 N C 1.936 177.464 175.510 0.029 0.000 1.024 111 N CA 0.896 53.725 53.050 -0.368 0.000 0.852 111 N CB -0.120 37.605 38.487 -1.269 0.000 1.003 111 N HN 0.131 nan 8.380 nan 0.000 0.424 112 A N 0.617 123.514 122.820 0.128 0.000 1.940 112 A HA -0.210 4.120 4.320 0.017 0.000 0.219 112 A C 1.958 179.665 177.584 0.205 0.000 1.176 112 A CA 1.121 53.287 52.037 0.215 0.000 0.631 112 A CB -0.825 18.279 19.000 0.174 0.000 0.814 112 A HN 0.471 nan 8.150 nan 0.000 0.446 113 Y N -1.374 118.975 120.300 0.082 0.000 2.200 113 Y HA -0.186 4.374 4.550 0.016 0.000 0.290 113 Y C 2.007 177.923 175.900 0.027 0.000 1.137 113 Y CA 1.582 59.607 58.100 -0.125 0.000 1.163 113 Y CB -0.388 37.746 38.460 -0.545 0.000 0.988 113 Y HN 0.442 nan 8.280 nan 0.000 0.518 114 W N 0.684 122.038 121.300 0.090 0.000 2.338 114 W HA -0.189 4.480 4.660 0.014 0.000 0.304 114 W C 2.369 178.942 176.519 0.091 0.000 1.212 114 W CA 2.024 59.429 57.345 0.102 0.000 1.264 114 W CB -0.840 28.772 29.460 0.254 0.000 1.142 114 W HN 0.143 nan 8.180 nan 0.000 0.512 115 D N -0.104 120.560 120.400 0.440 0.000 2.117 115 D HA -0.194 4.456 4.640 0.017 0.000 0.197 115 D C 2.057 178.434 176.300 0.127 0.000 0.987 115 D CA 1.377 55.571 54.000 0.324 0.000 0.829 115 D CB -0.386 40.656 40.800 0.404 0.000 0.961 115 D HN 0.022 nan 8.370 nan 0.000 0.460 116 L N 0.156 121.377 121.223 -0.003 0.000 2.046 116 L HA -0.098 4.252 4.340 0.017 0.000 0.208 116 L C 2.032 178.785 176.870 -0.195 0.000 1.077 116 L CA 1.419 56.182 54.840 -0.127 0.000 0.747 116 L CB -0.458 41.460 42.059 -0.236 0.000 0.896 116 L HN 0.107 nan 8.230 nan 0.000 0.432 117 I N 0.049 120.422 120.570 -0.327 0.000 2.315 117 I HA -0.188 3.992 4.170 0.017 0.000 0.248 117 I C 2.660 178.704 176.117 -0.122 0.000 1.117 117 I CA 1.328 62.440 61.300 -0.312 0.000 1.404 117 I CB -1.866 35.853 38.000 -0.468 0.000 1.071 117 I HN 0.376 nan 8.210 nan 0.000 0.419 118 A N 0.903 123.711 122.820 -0.020 0.000 1.902 118 A HA -0.216 4.114 4.320 0.017 0.000 0.217 118 A C 2.385 179.988 177.584 0.032 0.000 1.181 118 A CA 1.596 53.663 52.037 0.049 0.000 0.623 118 A CB -0.412 18.672 19.000 0.139 0.000 0.818 118 A HN 0.337 nan 8.150 nan 0.000 0.443 119 K N -0.456 119.966 120.400 0.037 0.000 2.031 119 K HA -0.081 4.249 4.320 0.017 0.000 0.205 119 K C 2.192 178.797 176.600 0.009 0.000 1.049 119 K CA 1.405 57.720 56.287 0.046 0.000 0.939 119 K CB -0.140 32.409 32.500 0.081 0.000 0.717 119 K HN 0.460 nan 8.250 nan 0.000 0.438 120 K N 1.104 121.487 120.400 -0.029 0.000 2.103 120 K HA -0.139 4.191 4.320 0.017 0.000 0.207 120 K C 1.274 177.853 176.600 -0.036 0.000 1.048 120 K CA 1.409 57.668 56.287 -0.046 0.000 0.930 120 K CB 0.039 32.485 32.500 -0.091 0.000 0.716 120 K HN 0.168 nan 8.250 nan 0.000 0.444 121 N N 0.681 119.361 118.700 -0.035 0.000 2.336 121 N HA -0.006 4.744 4.740 0.017 0.000 0.189 121 N C -0.690 174.814 175.510 -0.010 0.000 1.113 121 N CA 0.200 53.235 53.050 -0.024 0.000 0.858 121 N CB 0.409 38.879 38.487 -0.030 0.000 0.970 121 N HN 0.119 nan 8.380 nan 0.000 0.471 122 K N 1.052 121.451 120.400 -0.002 0.000 3.257 122 K HA -0.165 4.165 4.320 0.017 0.000 0.270 122 K C -0.756 175.841 176.600 -0.006 0.000 0.984 122 K CA 0.442 56.728 56.287 -0.000 0.000 0.739 122 K CB -1.290 31.209 32.500 -0.003 0.000 1.351 122 K HN 0.394 nan 8.250 nan 0.000 0.463 123 I N -0.343 120.229 120.570 0.003 0.000 2.865 123 I HA 0.278 4.458 4.170 0.017 0.000 0.302 123 I C 0.114 176.239 176.117 0.014 0.000 1.140 123 I CA -0.730 60.574 61.300 0.006 0.000 1.021 123 I CB 1.990 40.002 38.000 0.020 0.000 1.233 123 I HN 0.240 nan 8.210 nan 0.000 0.427 124 S N 5.761 121.463 115.700 0.002 0.000 2.580 124 S HA 0.243 4.723 4.470 0.017 0.000 0.274 124 S C 1.119 175.762 174.600 0.072 0.000 1.329 124 S CA -0.623 57.574 58.200 -0.004 0.000 1.036 124 S CB 1.406 64.583 63.200 -0.039 0.000 0.919 124 S HN 0.747 nan 8.310 nan 0.000 0.515 125 L N 1.458 122.731 121.223 0.082 0.000 2.013 125 L HA -0.179 4.171 4.340 0.017 0.000 0.212 125 L C 2.837 179.805 176.870 0.163 0.000 1.073 125 L CA 2.058 56.987 54.840 0.149 0.000 0.753 125 L CB -0.528 41.569 42.059 0.063 0.000 0.890 125 L HN 0.923 nan 8.230 nan 0.000 0.432 126 K N -0.199 120.264 120.400 0.104 0.000 2.063 126 K HA -0.227 4.103 4.320 0.017 0.000 0.208 126 K C 2.015 178.745 176.600 0.217 0.000 1.048 126 K CA 1.517 57.892 56.287 0.146 0.000 0.928 126 K CB -0.096 32.409 32.500 0.007 0.000 0.713 126 K HN 0.335 nan 8.250 nan 0.000 0.442 127 A N 0.821 123.726 122.820 0.141 0.000 1.933 127 A HA -0.148 4.182 4.320 0.017 0.000 0.218 127 A C 2.097 179.787 177.584 0.176 0.000 1.175 127 A CA 1.436 53.556 52.037 0.139 0.000 0.628 127 A CB -0.367 18.680 19.000 0.079 0.000 0.814 127 A HN 0.280 nan 8.150 nan 0.000 0.444 128 M N -0.579 119.149 119.600 0.214 0.000 2.132 128 M HA -0.046 4.444 4.480 0.017 0.000 0.263 128 M C 2.155 178.671 176.300 0.361 0.000 1.065 128 M CA 1.299 56.759 55.300 0.267 0.000 1.122 128 M CB -1.113 31.710 32.600 0.372 0.000 1.365 128 M HN 0.421 nan 8.290 nan 0.000 0.411 129 I N -0.148 120.646 120.570 0.374 0.000 2.202 129 I HA -0.281 3.899 4.170 0.017 0.000 0.242 129 I C 2.523 178.680 176.117 0.068 0.000 1.091 129 I CA 1.255 62.695 61.300 0.232 0.000 1.368 129 I CB -0.441 37.605 38.000 0.076 0.000 1.058 129 I HN 0.381 nan 8.210 nan 0.000 0.410 130 E N 1.374 121.683 120.200 0.182 0.000 2.085 130 E HA -0.309 4.051 4.350 0.017 0.000 0.194 130 E C 2.226 178.888 176.600 0.104 0.000 0.994 130 E CA 1.511 58.006 56.400 0.159 0.000 0.801 130 E CB 0.033 29.949 29.700 0.361 0.000 0.743 130 E HN 0.308 nan 8.360 nan 0.000 0.453 131 K N 0.646 121.119 120.400 0.122 0.000 2.026 131 K HA -0.231 4.099 4.320 0.017 0.000 0.208 131 K C 2.229 178.875 176.600 0.077 0.000 1.048 131 K CA 1.691 58.032 56.287 0.089 0.000 0.929 131 K CB -0.055 32.492 32.500 0.077 0.000 0.713 131 K HN -0.125 nan 8.250 nan 0.000 0.439 132 K N 0.772 121.235 120.400 0.104 0.000 2.032 132 K HA -0.111 4.219 4.320 0.017 0.000 0.209 132 K C 2.027 178.674 176.600 0.078 0.000 1.048 132 K CA 1.769 58.121 56.287 0.107 0.000 0.927 132 K CB -0.139 32.495 32.500 0.223 0.000 0.712 132 K HN 0.122 nan 8.250 nan 0.000 0.441 133 M N 0.411 120.034 119.600 0.038 0.000 2.089 133 M HA -0.266 4.223 4.480 0.017 0.000 0.257 133 M C 2.334 178.664 176.300 0.050 0.000 1.071 133 M CA 1.960 57.264 55.300 0.007 0.000 1.096 133 M CB -0.282 32.248 32.600 -0.116 0.000 1.330 133 M HN 0.149 nan 8.290 nan 0.000 0.403 134 K N 0.018 120.451 120.400 0.054 0.000 2.025 134 K HA -0.157 4.173 4.320 0.017 0.000 0.207 134 K C 1.545 178.176 176.600 0.053 0.000 1.049 134 K CA 1.445 57.769 56.287 0.062 0.000 0.933 134 K CB -0.031 32.508 32.500 0.066 0.000 0.714 134 K HN 0.299 nan 8.250 nan 0.000 0.438 135 N N 0.939 119.668 118.700 0.049 0.000 2.289 135 N HA -0.145 4.605 4.740 0.017 0.000 0.184 135 N C 1.523 177.057 175.510 0.040 0.000 1.016 135 N CA 0.910 53.984 53.050 0.040 0.000 0.872 135 N CB -0.075 38.433 38.487 0.035 0.000 0.973 135 N HN 0.229 nan 8.380 nan 0.000 0.433 136 L N -0.731 120.521 121.223 0.049 0.000 2.558 136 L HA 0.154 4.504 4.340 0.017 0.000 0.225 136 L C 1.012 177.908 176.870 0.044 0.000 1.128 136 L CA 0.257 55.126 54.840 0.048 0.000 0.868 136 L CB -0.176 41.918 42.059 0.060 0.000 1.006 136 L HN 0.242 nan 8.230 nan 0.000 0.454 137 G N 0.120 108.949 108.800 0.047 0.000 2.132 137 G HA2 -0.234 3.736 3.960 0.017 0.000 0.228 137 G HA3 -0.234 3.736 3.960 0.017 0.000 0.228 137 G C 0.228 175.159 174.900 0.052 0.000 1.000 137 G CA -0.041 45.086 45.100 0.044 0.000 0.693 137 G HN 0.057 nan 8.290 nan 0.000 0.515 138 V N 0.825 120.782 119.914 0.071 0.000 2.720 138 V HA 0.087 4.217 4.120 0.017 0.000 0.307 138 V C 1.406 177.572 176.094 0.120 0.000 1.071 138 V CA 0.579 62.936 62.300 0.096 0.000 1.199 138 V CB 0.693 32.610 31.823 0.156 0.000 0.900 138 V HN 0.442 nan 8.190 nan 0.000 0.494 139 K N 3.557 124.040 120.400 0.138 0.000 2.489 139 K HA -0.041 4.289 4.320 0.017 0.000 0.278 139 K C 1.129 177.842 176.600 0.189 0.000 1.000 139 K CA 0.044 56.432 56.287 0.169 0.000 1.012 139 K CB 0.303 32.939 32.500 0.227 0.000 0.903 139 K HN 0.633 nan 8.250 nan 0.000 0.485 140 Q N 2.700 122.567 119.800 0.113 0.000 2.133 140 Q HA -0.294 4.056 4.340 0.017 0.000 0.208 140 Q C 1.684 177.719 176.000 0.058 0.000 0.991 140 Q CA 2.136 57.989 55.803 0.083 0.000 0.867 140 Q CB -0.060 28.707 28.738 0.048 0.000 0.911 140 Q HN 0.694 nan 8.270 nan 0.000 0.417 141 E N -1.554 118.639 120.200 -0.012 0.000 2.209 141 E HA -0.213 4.147 4.350 0.017 0.000 0.196 141 E C 0.620 177.068 176.600 -0.253 0.000 0.993 141 E CA 1.102 57.388 56.400 -0.191 0.000 0.819 141 E CB -0.082 29.398 29.700 -0.368 0.000 0.745 141 E HN 0.595 nan 8.360 nan 0.000 0.477 142 Y N -0.400 119.966 120.300 0.109 0.000 2.485 142 Y HA 0.201 4.762 4.550 0.017 0.000 0.260 142 Y C 1.378 177.478 175.900 0.334 0.000 1.173 142 Y CA -0.037 58.185 58.100 0.204 0.000 1.252 142 Y CB 0.487 39.016 38.460 0.115 0.000 1.123 142 Y HN 0.020 nan 8.280 nan 0.000 0.524 143 L N -0.604 120.822 121.223 0.338 0.000 2.509 143 L HA 0.226 4.576 4.340 0.017 0.000 0.222 143 L C 1.383 178.470 176.870 0.361 0.000 1.123 143 L CA -0.207 54.842 54.840 0.349 0.000 0.856 143 L CB -0.342 41.849 42.059 0.221 0.000 0.985 143 L HN 0.092 nan 8.230 nan 0.000 0.456 144 A N 0.487 123.442 122.820 0.226 0.000 2.386 144 A HA 0.487 4.817 4.320 0.017 0.000 0.248 144 A C 0.440 178.080 177.584 0.094 0.000 1.082 144 A CA 0.255 52.357 52.037 0.108 0.000 0.789 144 A CB 0.334 19.348 19.000 0.024 0.000 1.025 144 A HN 0.322 nan 8.150 nan 0.000 0.490 145 S N 1.089 116.745 115.700 -0.074 0.000 2.625 145 S HA 0.608 5.088 4.470 0.017 0.000 0.271 145 S C -0.957 173.501 174.600 -0.237 0.000 1.161 145 S CA -1.136 56.924 58.200 -0.233 0.000 0.820 145 S CB 1.134 63.952 63.200 -0.637 0.000 1.137 145 S HN 0.670 nan 8.310 nan 0.000 0.470 146 N N 1.122 119.628 118.700 -0.324 0.000 2.485 146 N HA 0.402 5.152 4.740 0.017 0.000 0.280 146 N C -0.141 175.131 175.510 -0.397 0.000 1.205 146 N CA -0.600 52.200 53.050 -0.417 0.000 0.959 146 N CB 0.807 38.852 38.487 -0.737 0.000 1.206 146 N HN 0.850 nan 8.380 nan 0.000 0.545 147 N N -0.372 118.144 118.700 -0.307 0.000 2.276 147 N HA 0.005 4.755 4.740 0.017 0.000 0.212 147 N C -0.922 174.547 175.510 -0.069 0.000 1.127 147 N CA -0.024 52.964 53.050 -0.104 0.000 0.834 147 N CB -0.457 38.083 38.487 0.088 0.000 1.014 147 N HN 0.543 nan 8.380 nan 0.000 0.491 148 Y N -1.768 118.382 120.300 -0.249 0.000 2.638 148 Y HA 0.625 5.185 4.550 0.016 0.000 0.335 148 Y C -0.827 174.932 175.900 -0.235 0.000 1.155 148 Y CA -2.154 55.702 58.100 -0.406 0.000 1.046 148 Y CB 0.677 38.566 38.460 -0.951 0.000 1.303 148 Y HN -0.042 nan 8.280 nan 0.000 0.460 149 I N -0.840 119.756 120.570 0.043 0.000 2.648 149 I HA 0.691 4.871 4.170 0.017 0.000 0.304 149 I C -0.644 175.601 176.117 0.212 0.000 1.009 149 I CA -1.033 60.320 61.300 0.087 0.000 1.114 149 I CB 2.228 40.249 38.000 0.036 0.000 1.293 149 I HN 0.705 nan 8.210 nan 0.000 0.449 150 E N 2.264 122.600 120.200 0.226 0.000 2.283 150 E HA 0.362 4.722 4.350 0.017 0.000 0.271 150 E C -0.921 175.801 176.600 0.203 0.000 1.031 150 E CA -0.628 55.892 56.400 0.200 0.000 0.868 150 E CB 1.776 31.602 29.700 0.210 0.000 1.094 150 E HN 0.633 nan 8.360 nan 0.000 0.401 151 S N 0.699 116.513 115.700 0.190 0.000 2.473 151 S HA 0.644 5.124 4.470 0.017 0.000 0.307 151 S C -0.501 174.295 174.600 0.327 0.000 1.094 151 S CA -0.574 57.779 58.200 0.255 0.000 1.070 151 S CB 1.233 64.572 63.200 0.231 0.000 1.019 151 S HN 0.575 nan 8.310 nan 0.000 0.480 152 G N 2.005 110.972 108.800 0.278 0.000 2.453 152 G HA2 0.710 4.680 3.960 0.017 0.000 0.323 152 G HA3 0.710 4.680 3.960 0.017 0.000 0.323 152 G C -0.550 174.304 174.900 -0.076 0.000 1.198 152 G CA -0.630 44.538 45.100 0.114 0.000 0.959 152 G HN 1.022 nan 8.290 nan 0.000 0.482 153 A N -0.043 122.541 122.820 -0.393 0.000 2.316 153 A HA 0.776 5.106 4.320 0.017 0.000 0.284 153 A C 0.422 177.806 177.584 -0.334 0.000 1.115 153 A CA 0.125 51.764 52.037 -0.662 0.000 0.812 153 A CB 0.874 19.385 19.000 -0.815 0.000 1.064 153 A HN 1.851 nan 8.150 nan 0.000 0.489 154 A N 2.411 125.102 122.820 -0.215 0.000 2.304 154 A HA 0.646 4.976 4.320 0.017 0.000 0.314 154 A C -0.627 176.928 177.584 -0.048 0.000 1.187 154 A CA -0.410 51.561 52.037 -0.110 0.000 0.810 154 A CB 0.344 19.333 19.000 -0.018 0.000 1.183 154 A HN 0.773 nan 8.150 nan 0.000 0.487 155 L N 2.932 124.134 121.223 -0.035 0.000 2.317 155 L HA 0.655 5.005 4.340 0.017 0.000 0.281 155 L C 1.028 177.936 176.870 0.065 0.000 1.024 155 L CA -0.725 54.126 54.840 0.018 0.000 0.810 155 L CB 1.849 43.909 42.059 0.001 0.000 1.240 155 L HN 0.810 nan 8.230 nan 0.000 0.427 156 G N 2.576 111.422 108.800 0.077 0.000 2.525 156 G HA2 0.563 4.533 3.960 0.017 0.000 0.287 156 G HA3 0.563 4.533 3.960 0.017 0.000 0.287 156 G C -0.206 174.699 174.900 0.010 0.000 1.350 156 G CA -0.768 44.364 45.100 0.055 0.000 1.039 156 G HN 0.464 nan 8.290 nan 0.000 0.513 157 I N 2.142 122.642 120.570 -0.118 0.000 2.342 157 I HA 0.220 4.400 4.170 0.017 0.000 0.291 157 I C -1.851 174.048 176.117 -0.363 0.000 1.010 157 I CA -1.751 59.309 61.300 -0.399 0.000 1.308 157 I CB 1.696 39.296 38.000 -0.666 0.000 1.400 157 I HN 0.224 nan 8.210 nan 0.000 0.488 158 P HA 0.091 nan 4.420 nan 0.000 0.271 158 P C 0.061 177.218 177.300 -0.238 0.000 1.220 158 P CA -0.076 62.912 63.100 -0.187 0.000 0.768 158 P CB 0.790 32.454 31.700 -0.059 0.000 0.848 159 E N 1.775 121.890 120.200 -0.142 0.000 2.265 159 E HA -0.188 4.172 4.350 0.017 0.000 0.196 159 E C 0.764 177.303 176.600 -0.103 0.000 0.996 159 E CA 1.292 57.616 56.400 -0.127 0.000 0.832 159 E CB -0.100 29.552 29.700 -0.080 0.000 0.756 159 E HN 0.614 nan 8.360 nan 0.000 0.491 160 D N -0.564 119.792 120.400 -0.073 0.000 2.339 160 D HA 0.030 4.680 4.640 0.017 0.000 0.217 160 D C 1.279 177.567 176.300 -0.019 0.000 1.050 160 D CA 0.599 54.578 54.000 -0.036 0.000 0.856 160 D CB -0.036 40.758 40.800 -0.010 0.000 0.922 160 D HN 0.140 nan 8.370 nan 0.000 0.518 161 G N 0.742 109.498 108.800 -0.074 0.000 2.187 161 G HA2 -0.319 3.651 3.960 0.017 0.000 0.261 161 G HA3 -0.319 3.651 3.960 0.017 0.000 0.261 161 G C -0.004 175.041 174.900 0.241 0.000 1.000 161 G CA -0.052 45.050 45.100 0.003 0.000 0.718 161 G HN 0.324 nan 8.290 nan 0.000 0.519 162 R N 0.051 120.660 120.500 0.182 0.000 2.312 162 R HA 0.439 4.789 4.340 0.017 0.000 0.311 162 R C 1.504 177.968 176.300 0.273 0.000 1.004 162 R CA -1.102 55.113 56.100 0.192 0.000 0.902 162 R CB 0.797 31.155 30.300 0.096 0.000 1.073 162 R HN 0.071 nan 8.270 nan 0.000 0.457 163 I N 2.032 122.725 120.570 0.205 0.000 2.361 163 I HA -0.241 3.939 4.170 0.017 0.000 0.251 163 I C 2.029 178.212 176.117 0.109 0.000 1.133 163 I CA 1.412 62.790 61.300 0.131 0.000 1.413 163 I CB -0.341 37.651 38.000 -0.013 0.000 1.073 163 I HN 0.589 nan 8.210 nan 0.000 0.424 164 E N 0.903 121.154 120.200 0.085 0.000 2.204 164 E HA -0.151 4.209 4.350 0.017 0.000 0.194 164 E C 1.982 178.641 176.600 0.097 0.000 0.989 164 E CA 1.451 57.892 56.400 0.068 0.000 0.824 164 E CB -0.110 29.614 29.700 0.040 0.000 0.756 164 E HN 0.335 nan 8.360 nan 0.000 0.477 165 T N 0.654 115.274 114.554 0.109 0.000 2.857 165 T HA -0.081 4.279 4.350 0.017 0.000 0.266 165 T C 1.593 176.381 174.700 0.147 0.000 1.048 165 T CA 1.040 63.208 62.100 0.114 0.000 1.139 165 T CB -0.258 68.660 68.868 0.083 0.000 0.874 165 T HN 0.163 nan 8.240 nan 0.000 0.455 166 L N 1.161 122.482 121.223 0.164 0.000 2.056 166 L HA 0.047 4.397 4.340 0.017 0.000 0.207 166 L C 1.962 178.889 176.870 0.096 0.000 1.078 166 L CA 1.528 56.462 54.840 0.157 0.000 0.749 166 L CB -0.597 41.613 42.059 0.251 0.000 0.901 166 L HN 0.127 nan 8.230 nan 0.000 0.433 167 I N -0.541 120.081 120.570 0.086 0.000 2.315 167 I HA -0.249 3.931 4.170 0.017 0.000 0.248 167 I C 2.515 178.662 176.117 0.049 0.000 1.117 167 I CA 1.455 62.780 61.300 0.041 0.000 1.404 167 I CB -1.542 36.475 38.000 0.028 0.000 1.071 167 I HN 0.484 nan 8.210 nan 0.000 0.419 168 H N 1.486 120.556 119.070 0.000 0.000 2.387 168 H HA -0.164 4.402 4.556 0.016 0.000 0.299 168 H C 2.165 177.486 175.328 -0.011 0.000 1.099 168 H CA 1.856 57.900 56.048 -0.006 0.000 1.315 168 H CB 0.088 29.851 29.762 0.001 0.000 1.380 168 H HN 0.376 nan 8.280 nan 0.000 0.513 169 Q N -0.662 119.105 119.800 -0.055 0.000 2.245 169 Q HA -0.037 4.313 4.340 0.017 0.000 0.201 169 Q C 2.429 178.358 176.000 -0.118 0.000 0.955 169 Q CA 1.083 56.820 55.803 -0.110 0.000 0.870 169 Q CB 0.366 29.100 28.738 -0.007 0.000 0.945 169 Q HN 0.350 nan 8.270 nan 0.000 0.461 170 V N 1.136 120.994 119.914 -0.093 0.000 2.427 170 V HA -0.236 3.894 4.120 0.017 0.000 0.248 170 V C 1.767 177.771 176.094 -0.151 0.000 1.051 170 V CA 1.811 64.039 62.300 -0.120 0.000 1.048 170 V CB -0.327 31.430 31.823 -0.111 0.000 0.666 170 V HN 0.336 nan 8.190 nan 0.000 0.456 171 E N -0.111 120.001 120.200 -0.148 0.000 2.072 171 E HA -0.208 4.152 4.350 0.017 0.000 0.191 171 E C 2.253 178.762 176.600 -0.152 0.000 0.985 171 E CA 1.281 57.594 56.400 -0.145 0.000 0.801 171 E CB -0.107 29.525 29.700 -0.113 0.000 0.750 171 E HN 0.663 nan 8.360 nan 0.000 0.452 172 E N 0.342 120.415 120.200 -0.211 0.000 2.110 172 E HA -0.130 4.230 4.350 0.017 0.000 0.193 172 E C 2.151 178.721 176.600 -0.051 0.000 0.988 172 E CA 0.932 57.230 56.400 -0.169 0.000 0.804 172 E CB 0.036 29.590 29.700 -0.242 0.000 0.745 172 E HN 0.050 nan 8.360 nan 0.000 0.458 173 S N 0.927 116.610 115.700 -0.028 0.000 2.383 173 S HA -0.082 4.398 4.470 0.017 0.000 0.227 173 S C 2.007 176.696 174.600 0.148 0.000 1.026 173 S CA 0.686 58.961 58.200 0.124 0.000 0.981 173 S CB -0.096 63.098 63.200 -0.010 0.000 0.818 173 S HN 0.186 nan 8.310 nan 0.000 0.472 174 L N 1.421 122.634 121.223 -0.017 0.000 2.056 174 L HA -0.139 4.211 4.340 0.017 0.000 0.207 174 L C 2.864 179.731 176.870 -0.006 0.000 1.078 174 L CA 1.376 56.188 54.840 -0.045 0.000 0.749 174 L CB -0.547 41.409 42.059 -0.171 0.000 0.901 174 L HN 0.409 nan 8.230 nan 0.000 0.433 175 Q N 0.588 120.371 119.800 -0.028 0.000 2.226 175 Q HA -0.225 4.124 4.340 0.017 0.000 0.204 175 Q C 1.643 177.623 176.000 -0.032 0.000 0.975 175 Q CA 1.481 57.265 55.803 -0.032 0.000 0.866 175 Q CB 0.064 28.774 28.738 -0.046 0.000 0.915 175 Q HN 0.560 nan 8.270 nan 0.000 0.440 176 E N -1.052 119.136 120.200 -0.019 0.000 2.427 176 E HA 0.017 4.377 4.350 0.017 0.000 0.196 176 E C 0.788 177.289 176.600 -0.166 0.000 1.028 176 E CA 0.410 56.761 56.400 -0.082 0.000 0.864 176 E CB 0.296 29.969 29.700 -0.045 0.000 0.813 176 E HN 0.652 nan 8.360 nan 0.000 0.514 177 G N 0.594 109.353 108.800 -0.069 0.000 2.176 177 G HA2 -0.268 3.702 3.960 0.017 0.000 0.232 177 G HA3 -0.268 3.702 3.960 0.017 0.000 0.232 177 G C -0.177 174.716 174.900 -0.012 0.000 0.986 177 G CA -0.329 44.738 45.100 -0.055 0.000 0.643 177 G HN 0.182 nan 8.290 nan 0.000 0.522 178 Y N 0.578 120.924 120.300 0.077 0.000 2.702 178 Y HA 0.319 4.879 4.550 0.016 0.000 0.336 178 Y C 2.004 178.012 175.900 0.180 0.000 1.235 178 Y CA 0.656 58.819 58.100 0.106 0.000 1.492 178 Y CB 0.440 38.957 38.460 0.096 0.000 1.308 178 Y HN 0.115 nan 8.280 nan 0.000 0.589 179 R N 1.544 122.204 120.500 0.267 0.000 2.334 179 R HA 0.156 4.506 4.340 0.017 0.000 0.216 179 R C 0.254 176.453 176.300 -0.169 0.000 0.905 179 R CA 0.090 56.250 56.100 0.100 0.000 1.064 179 R CB 0.416 30.755 30.300 0.065 0.000 1.046 179 R HN 0.412 nan 8.270 nan 0.000 0.508 180 R N 0.724 121.196 120.500 -0.046 0.000 2.634 180 R HA 0.315 4.665 4.340 0.017 0.000 0.263 180 R C -1.915 174.329 176.300 -0.093 0.000 1.060 180 R CA -0.468 55.464 56.100 -0.280 0.000 0.898 180 R CB 1.189 31.304 30.300 -0.309 0.000 1.253 180 R HN -0.010 nan 8.270 nan 0.000 0.461 181 I N 3.266 123.763 120.570 -0.121 0.000 2.509 181 I HA 0.418 4.598 4.170 0.017 0.000 0.293 181 I C -0.425 175.356 176.117 -0.561 0.000 1.020 181 I CA -0.871 60.293 61.300 -0.226 0.000 1.088 181 I CB 2.337 40.317 38.000 -0.035 0.000 1.267 181 I HN 0.549 nan 8.210 nan 0.000 0.430 182 K N 6.631 126.672 120.400 -0.598 0.000 2.316 182 K HA 0.811 5.141 4.320 0.017 0.000 0.251 182 K C -1.156 175.299 176.600 -0.242 0.000 0.934 182 K CA -0.758 55.142 56.287 -0.645 0.000 0.802 182 K CB 2.552 34.435 32.500 -1.029 0.000 1.171 182 K HN 0.638 nan 8.250 nan 0.000 0.426 183 I N -1.575 118.933 120.570 -0.104 0.000 2.530 183 I HA 0.455 4.635 4.170 0.017 0.000 0.297 183 I C -0.556 175.642 176.117 0.135 0.000 1.011 183 I CA -1.095 60.224 61.300 0.032 0.000 1.107 183 I CB 1.977 40.014 38.000 0.063 0.000 1.285 183 I HN 0.693 nan 8.210 nan 0.000 0.436 184 K N 6.534 127.036 120.400 0.170 0.000 2.382 184 K HA 0.493 4.823 4.320 0.017 0.000 0.275 184 K C -0.715 176.076 176.600 0.319 0.000 1.009 184 K CA -0.250 56.164 56.287 0.211 0.000 0.970 184 K CB 0.700 33.283 32.500 0.139 0.000 0.934 184 K HN 0.814 nan 8.250 nan 0.000 0.479 185 I N -0.185 120.589 120.570 0.340 0.000 3.174 185 I HA 0.629 4.809 4.170 0.017 0.000 0.313 185 I C -1.440 174.930 176.117 0.422 0.000 1.155 185 I CA -1.099 60.466 61.300 0.441 0.000 0.977 185 I CB 2.289 40.502 38.000 0.355 0.000 1.248 185 I HN 0.755 nan 8.210 nan 0.000 0.453 186 K N 1.260 121.913 120.400 0.422 0.000 2.642 186 K HA 0.551 4.881 4.320 0.017 0.000 0.290 186 K C -3.349 173.224 176.600 -0.045 0.000 1.006 186 K CA -1.598 54.763 56.287 0.123 0.000 0.869 186 K CB 1.465 33.981 32.500 0.027 0.000 1.499 186 K HN 0.263 nan 8.250 nan 0.000 0.403 187 P HA 0.067 nan 4.420 nan 0.000 0.263 187 P C 0.484 177.753 177.300 -0.051 0.000 1.195 187 P CA 1.697 64.558 63.100 -0.398 0.000 0.762 187 P CB 0.687 32.067 31.700 -0.533 0.000 0.799 188 G N 2.082 110.917 108.800 0.057 0.000 2.234 188 G HA2 -0.195 3.775 3.960 0.017 0.000 0.235 188 G HA3 -0.195 3.775 3.960 0.017 0.000 0.235 188 G C -0.307 174.704 174.900 0.185 0.000 0.997 188 G CA -0.351 44.800 45.100 0.086 0.000 0.623 188 G HN 0.594 nan 8.290 nan 0.000 0.514 189 W N 2.391 123.701 121.300 0.016 0.000 2.148 189 W HA 0.502 5.173 4.660 0.018 0.000 0.288 189 W C 0.060 176.614 176.519 0.059 0.000 0.920 189 W CA 0.457 57.818 57.345 0.026 0.000 1.904 189 W CB 0.351 29.823 29.460 0.021 0.000 2.083 189 W HN 0.387 nan 8.180 nan 0.000 0.398 190 D N -0.561 119.771 120.400 -0.114 0.000 2.887 190 D HA -0.014 4.636 4.640 0.017 0.000 0.162 190 D C 1.523 177.708 176.300 -0.192 0.000 1.495 190 D CA 0.218 54.166 54.000 -0.087 0.000 1.531 190 D CB 0.346 41.161 40.800 0.026 0.000 1.459 190 D HN -0.105 nan 8.370 nan 0.000 0.256 191 V N 0.945 120.752 119.914 -0.178 0.000 2.343 191 V HA -0.191 3.939 4.120 0.017 0.000 0.247 191 V C 2.543 178.524 176.094 -0.188 0.000 1.051 191 V CA 2.384 64.585 62.300 -0.165 0.000 1.036 191 V CB -0.650 31.092 31.823 -0.135 0.000 0.654 191 V HN 0.338 nan 8.190 nan 0.000 0.451 192 E N 0.414 120.468 120.200 -0.243 0.000 2.017 192 E HA -0.189 4.171 4.350 0.017 0.000 0.193 192 E C -0.149 176.256 176.600 -0.324 0.000 0.997 192 E CA 1.668 57.910 56.400 -0.263 0.000 0.804 192 E CB -0.851 28.681 29.700 -0.280 0.000 0.757 192 E HN 0.462 nan 8.360 nan 0.000 0.448 193 P HA -0.167 nan 4.420 nan 0.000 0.216 193 P C 1.521 178.684 177.300 -0.228 0.000 1.150 193 P CA 0.957 63.775 63.100 -0.470 0.000 0.843 193 P CB -0.090 31.143 31.700 -0.778 0.000 0.787 194 L N -0.621 120.487 121.223 -0.191 0.000 2.141 194 L HA -0.134 4.216 4.340 0.017 0.000 0.209 194 L C 2.305 179.119 176.870 -0.094 0.000 1.094 194 L CA 1.835 56.614 54.840 -0.103 0.000 0.763 194 L CB -1.176 40.845 42.059 -0.064 0.000 0.908 194 L HN -0.069 nan 8.230 nan 0.000 0.437 195 Q N -0.824 118.909 119.800 -0.111 0.000 2.046 195 Q HA -0.164 4.186 4.340 0.017 0.000 0.200 195 Q C 1.965 177.915 176.000 -0.083 0.000 0.975 195 Q CA 1.486 57.236 55.803 -0.087 0.000 0.836 195 Q CB 0.013 28.698 28.738 -0.089 0.000 0.896 195 Q HN 0.487 nan 8.270 nan 0.000 0.428 196 E N -0.228 119.912 120.200 -0.100 0.000 2.204 196 E HA -0.100 4.260 4.350 0.017 0.000 0.194 196 E C 1.917 178.472 176.600 -0.074 0.000 0.989 196 E CA 1.098 57.449 56.400 -0.082 0.000 0.824 196 E CB -0.204 29.443 29.700 -0.088 0.000 0.756 196 E HN 0.313 nan 8.360 nan 0.000 0.477 197 T N 1.114 115.620 114.554 -0.080 0.000 2.770 197 T HA -0.123 4.237 4.350 0.017 0.000 0.263 197 T C 1.909 176.557 174.700 -0.087 0.000 1.039 197 T CA 1.353 63.406 62.100 -0.078 0.000 1.142 197 T CB -0.088 68.738 68.868 -0.070 0.000 0.868 197 T HN 0.027 nan 8.240 nan 0.000 0.435 198 R N 2.232 122.686 120.500 -0.076 0.000 2.117 198 R HA -0.105 4.245 4.340 0.017 0.000 0.243 198 R C 2.280 178.536 176.300 -0.074 0.000 1.143 198 R CA 1.833 57.890 56.100 -0.071 0.000 0.968 198 R CB -0.445 29.823 30.300 -0.054 0.000 0.863 198 R HN 0.562 nan 8.270 nan 0.000 0.444 199 R N -0.714 119.749 120.500 -0.063 0.000 2.161 199 R HA 0.221 4.571 4.340 0.017 0.000 0.213 199 R C 1.992 178.258 176.300 -0.057 0.000 1.055 199 R CA 1.033 57.105 56.100 -0.048 0.000 0.996 199 R CB -0.530 29.749 30.300 -0.035 0.000 0.901 199 R HN 0.161 nan 8.270 nan 0.000 0.456 200 A N 1.426 124.201 122.820 -0.076 0.000 2.019 200 A HA -0.056 4.274 4.320 0.017 0.000 0.219 200 A C 2.122 179.625 177.584 -0.135 0.000 1.164 200 A CA 1.542 53.526 52.037 -0.089 0.000 0.644 200 A CB -0.240 18.705 19.000 -0.092 0.000 0.805 200 A HN 0.365 nan 8.150 nan 0.000 0.449 201 V N -4.795 115.013 119.914 -0.177 0.000 3.645 201 V HA 0.569 4.699 4.120 0.017 0.000 0.275 201 V C 0.925 176.856 176.094 -0.272 0.000 1.356 201 V CA 0.428 62.550 62.300 -0.297 0.000 1.051 201 V CB -0.913 30.627 31.823 -0.472 0.000 0.828 201 V HN 1.732 nan 8.190 nan 0.000 0.441 202 G N 0.970 109.676 108.800 -0.157 0.000 2.716 202 G HA2 -0.183 3.787 3.960 0.017 0.000 0.686 202 G HA3 -0.183 3.787 3.960 0.017 0.000 0.686 202 G C -0.140 174.636 174.900 -0.206 0.000 1.337 202 G CA 0.043 45.083 45.100 -0.100 0.000 0.829 202 G HN 0.291 nan 8.290 nan 0.000 0.599 203 D N 0.432 120.824 120.400 -0.013 0.000 2.228 203 D HA -0.183 4.467 4.640 0.017 0.000 0.203 203 D C 1.995 178.294 176.300 -0.001 0.000 0.988 203 D CA 1.803 55.804 54.000 0.002 0.000 0.864 203 D CB -0.125 40.710 40.800 0.058 0.000 0.928 203 D HN 0.820 nan 8.370 nan 0.000 0.469 204 H N -0.499 118.624 119.070 0.089 0.000 2.462 204 H HA -0.045 4.521 4.556 0.017 0.000 0.292 204 H C 0.639 176.037 175.328 0.116 0.000 1.049 204 H CA 0.003 56.106 56.048 0.093 0.000 1.334 204 H CB -0.702 29.117 29.762 0.095 0.000 1.404 204 H HN 0.054 nan 8.280 nan 0.000 0.544 205 F N 3.986 123.611 119.950 -0.541 0.000 2.427 205 F HA 0.310 4.847 4.527 0.016 0.000 0.352 205 F C -2.138 173.582 175.800 -0.133 0.000 1.100 205 F CA -2.982 54.850 58.000 -0.280 0.000 1.191 205 F CB 0.852 39.615 39.000 -0.395 0.000 1.128 205 F HN -0.095 nan 8.300 nan 0.000 0.533 206 P HA 0.098 nan 4.420 nan 0.000 0.258 206 P C -1.306 175.815 177.300 -0.298 0.000 1.187 206 P CA 0.335 63.228 63.100 -0.344 0.000 0.767 206 P CB 0.542 32.028 31.700 -0.356 0.000 0.770 207 L N 6.395 127.502 121.223 -0.193 0.000 2.493 207 L HA 0.813 5.163 4.340 0.017 0.000 0.265 207 L C -1.739 174.982 176.870 -0.249 0.000 0.954 207 L CA -0.456 54.249 54.840 -0.225 0.000 0.844 207 L CB 1.294 43.297 42.059 -0.092 0.000 1.302 207 L HN 0.504 nan 8.230 nan 0.000 0.405 208 W N 2.129 123.151 121.300 -0.463 0.000 3.047 208 W HA 0.858 5.527 4.660 0.015 0.000 0.341 208 W C -1.087 175.266 176.519 -0.277 0.000 1.225 208 W CA -0.330 56.667 57.345 -0.580 0.000 1.150 208 W CB 0.494 29.220 29.460 -1.223 0.000 1.470 208 W HN 0.804 nan 8.180 nan 0.000 0.578 209 T N -0.467 114.189 114.554 0.168 0.000 2.943 209 T HA 0.476 4.836 4.350 0.017 0.000 0.284 209 T C -1.320 173.638 174.700 0.429 0.000 1.015 209 T CA -0.455 61.807 62.100 0.270 0.000 1.042 209 T CB 1.797 70.896 68.868 0.386 0.000 1.055 209 T HN 0.562 nan 8.240 nan 0.000 0.500 210 D N 0.542 121.163 120.400 0.368 0.000 2.421 210 D HA 0.510 5.160 4.640 0.017 0.000 0.254 210 D C 0.518 177.032 176.300 0.357 0.000 1.238 210 D CA -0.682 53.560 54.000 0.402 0.000 0.919 210 D CB 1.270 42.300 40.800 0.384 0.000 1.152 210 D HN 0.672 nan 8.370 nan 0.000 0.552 211 A N 3.453 126.509 122.820 0.394 0.000 2.169 211 A HA 0.063 4.393 4.320 0.017 0.000 0.212 211 A C 0.814 178.610 177.584 0.354 0.000 1.153 211 A CA 0.131 52.432 52.037 0.440 0.000 0.756 211 A CB -0.622 18.727 19.000 0.583 0.000 0.813 211 A HN 0.750 nan 8.150 nan 0.000 0.471 212 N N -0.286 118.594 118.700 0.300 0.000 2.705 212 N HA -0.193 4.557 4.740 0.017 0.000 0.255 212 N C 0.334 175.975 175.510 0.218 0.000 1.008 212 N CA 0.635 53.827 53.050 0.236 0.000 0.742 212 N CB -1.598 36.995 38.487 0.176 0.000 0.906 212 N HN 0.385 nan 8.380 nan 0.000 0.541 213 S N -3.196 112.657 115.700 0.254 0.000 3.358 213 S HA -0.284 4.196 4.470 0.017 0.000 0.309 213 S C 1.358 176.109 174.600 0.253 0.000 1.247 213 S CA 1.133 59.477 58.200 0.240 0.000 0.961 213 S CB -1.736 61.559 63.200 0.158 0.000 1.074 213 S HN 0.934 nan 8.310 nan 0.000 0.625 214 S N -0.800 115.066 115.700 0.277 0.000 2.603 214 S HA 0.325 4.805 4.470 0.017 0.000 0.220 214 S C 0.309 174.923 174.600 0.025 0.000 0.967 214 S CA -0.232 58.039 58.200 0.119 0.000 0.920 214 S CB -0.211 63.003 63.200 0.023 0.000 0.773 214 S HN 0.469 nan 8.310 nan 0.000 0.529 215 F N 1.515 121.585 119.950 0.200 0.000 2.497 215 F HA 0.615 5.152 4.527 0.016 0.000 0.331 215 F C 0.816 176.727 175.800 0.185 0.000 1.060 215 F CA -1.113 57.018 58.000 0.219 0.000 0.989 215 F CB 1.093 40.320 39.000 0.378 0.000 1.245 215 F HN -0.052 nan 8.300 nan 0.000 0.486 216 E N 0.732 121.149 120.200 0.361 0.000 2.264 216 E HA 0.200 4.560 4.350 0.017 0.000 0.260 216 E C 0.569 177.333 176.600 0.274 0.000 0.961 216 E CA -0.679 55.872 56.400 0.251 0.000 0.834 216 E CB 1.967 31.768 29.700 0.169 0.000 1.230 216 E HN 0.539 nan 8.360 nan 0.000 0.412 217 L N 1.856 123.196 121.223 0.195 0.000 2.191 217 L HA -0.175 4.175 4.340 0.017 0.000 0.212 217 L C 1.387 178.450 176.870 0.322 0.000 1.103 217 L CA 2.097 57.055 54.840 0.196 0.000 0.769 217 L CB -0.395 41.727 42.059 0.104 0.000 0.908 217 L HN 0.499 nan 8.230 nan 0.000 0.438 218 D N -1.521 119.047 120.400 0.281 0.000 2.363 218 D HA -0.177 4.473 4.640 0.017 0.000 0.226 218 D C 1.479 177.951 176.300 0.287 0.000 1.020 218 D CA 0.603 54.798 54.000 0.325 0.000 0.892 218 D CB -0.382 40.538 40.800 0.200 0.000 0.900 218 D HN 0.523 nan 8.370 nan 0.000 0.531 219 Q N -0.047 119.934 119.800 0.301 0.000 2.222 219 Q HA 0.112 4.461 4.340 0.017 0.000 0.206 219 Q C 1.157 177.306 176.000 0.249 0.000 0.877 219 Q CA -0.437 55.514 55.803 0.246 0.000 0.958 219 Q CB -0.056 28.924 28.738 0.403 0.000 1.075 219 Q HN 0.511 nan 8.270 nan 0.000 0.483 220 W N 0.355 121.782 121.300 0.211 0.000 2.350 220 W HA -0.175 4.495 4.660 0.016 0.000 0.289 220 W C 0.487 177.119 176.519 0.187 0.000 1.215 220 W CA 0.904 58.375 57.345 0.210 0.000 1.236 220 W CB -0.457 29.060 29.460 0.095 0.000 1.130 220 W HN 0.188 nan 8.180 nan 0.000 0.541 221 E N 0.637 120.257 120.200 -0.967 0.000 2.160 221 E HA -0.167 4.193 4.350 0.017 0.000 0.195 221 E C 2.178 178.580 176.600 -0.329 0.000 0.991 221 E CA 2.348 58.205 56.400 -0.905 0.000 0.810 221 E CB -0.343 28.778 29.700 -0.965 0.000 0.742 221 E HN 0.205 nan 8.360 nan 0.000 0.466 222 T N 0.715 115.139 114.554 -0.218 0.000 2.720 222 T HA -0.158 4.202 4.350 0.017 0.000 0.268 222 T C 1.461 175.964 174.700 -0.329 0.000 1.037 222 T CA 1.150 63.110 62.100 -0.233 0.000 1.144 222 T CB -0.331 68.413 68.868 -0.207 0.000 0.864 222 T HN 0.127 nan 8.240 nan 0.000 0.444 223 F N 1.303 121.143 119.950 -0.184 0.000 2.186 223 F HA 0.022 4.559 4.527 0.016 0.000 0.299 223 F C 2.409 178.185 175.800 -0.039 0.000 1.090 223 F CA 0.815 58.701 58.000 -0.191 0.000 1.307 223 F CB -0.354 38.518 39.000 -0.214 0.000 1.019 223 F HN -0.039 nan 8.300 nan 0.000 0.489 224 K N 0.864 121.364 120.400 0.165 0.000 2.074 224 K HA -0.185 4.145 4.320 0.017 0.000 0.209 224 K C 2.083 178.715 176.600 0.052 0.000 1.048 224 K CA 1.530 57.899 56.287 0.138 0.000 0.926 224 K CB -0.726 31.826 32.500 0.088 0.000 0.713 224 K HN 0.183 nan 8.250 nan 0.000 0.444 225 A N -0.208 122.594 122.820 -0.029 0.000 1.968 225 A HA -0.055 4.275 4.320 0.017 0.000 0.217 225 A C 2.008 179.576 177.584 -0.026 0.000 1.169 225 A CA 1.404 53.414 52.037 -0.044 0.000 0.638 225 A CB -0.359 18.588 19.000 -0.089 0.000 0.812 225 A HN 0.332 nan 8.150 nan 0.000 0.446 226 M N -0.246 119.335 119.600 -0.031 0.000 2.630 226 M HA -0.073 4.417 4.480 0.017 0.000 0.254 226 M C 0.704 177.066 176.300 0.104 0.000 1.092 226 M CA 0.594 55.904 55.300 0.017 0.000 1.087 226 M CB -0.292 32.306 32.600 -0.003 0.000 1.453 226 M HN 0.244 nan 8.290 nan 0.000 0.509 227 D N 0.917 121.384 120.400 0.111 0.000 2.264 227 D HA -0.057 4.593 4.640 0.017 0.000 0.208 227 D C 1.915 178.254 176.300 0.066 0.000 0.966 227 D CA 0.987 55.057 54.000 0.117 0.000 0.864 227 D CB 0.109 40.980 40.800 0.119 0.000 0.933 227 D HN 0.331 nan 8.370 nan 0.000 0.499 228 A N 0.607 123.451 122.820 0.041 0.000 2.015 228 A HA 0.012 4.342 4.320 0.017 0.000 0.219 228 A C 2.194 179.785 177.584 0.012 0.000 1.163 228 A CA 1.598 53.648 52.037 0.022 0.000 0.646 228 A CB -0.383 18.621 19.000 0.007 0.000 0.806 228 A HN 0.206 nan 8.150 nan 0.000 0.448 229 A N -0.663 122.162 122.820 0.009 0.000 2.209 229 A HA 0.140 4.470 4.320 0.017 0.000 0.212 229 A C 1.034 178.612 177.584 -0.010 0.000 1.158 229 A CA 0.836 52.868 52.037 -0.008 0.000 0.742 229 A CB -0.519 18.471 19.000 -0.018 0.000 0.790 229 A HN 0.514 nan 8.150 nan 0.000 0.472 230 K N -0.641 119.763 120.400 0.005 0.000 3.278 230 K HA -0.212 4.118 4.320 0.017 0.000 0.270 230 K C 0.344 176.925 176.600 -0.031 0.000 0.955 230 K CA 0.337 56.625 56.287 0.003 0.000 0.723 230 K CB -2.801 29.707 32.500 0.014 0.000 1.382 230 K HN 0.843 nan 8.250 nan 0.000 0.461 231 C N -2.790 116.463 119.300 -0.078 0.000 2.396 231 C HA 0.382 4.851 4.460 0.017 0.000 0.359 231 C C 2.212 177.105 174.990 -0.161 0.000 1.307 231 C CA -1.109 57.825 59.018 -0.139 0.000 2.392 231 C CB 0.117 27.740 27.740 -0.195 0.000 2.245 231 C HN 0.488 nan 8.230 nan 0.000 0.615 232 L N 0.096 121.177 121.223 -0.236 0.000 2.093 232 L HA 0.162 4.512 4.340 0.017 0.000 0.208 232 L C 0.590 177.383 176.870 -0.127 0.000 1.085 232 L CA 1.607 56.321 54.840 -0.211 0.000 0.755 232 L CB -0.523 41.308 42.059 -0.379 0.000 0.904 232 L HN 0.896 nan 8.230 nan 0.000 0.435 233 F N -4.728 115.064 119.950 -0.265 0.000 2.900 233 F HA 0.428 4.965 4.527 0.016 0.000 0.321 233 F C -0.891 174.737 175.800 -0.288 0.000 1.160 233 F CA -1.395 56.440 58.000 -0.275 0.000 0.890 233 F CB 0.716 39.525 39.000 -0.320 0.000 1.334 233 F HN -0.275 nan 8.300 nan 0.000 0.459 234 H N 1.142 120.393 119.070 0.302 0.000 2.511 234 H HA 0.296 4.862 4.556 0.016 0.000 0.328 234 H C -1.071 174.461 175.328 0.341 0.000 1.044 234 H CA -0.562 55.657 56.048 0.287 0.000 1.212 234 H CB 2.093 32.011 29.762 0.261 0.000 1.428 234 H HN 0.811 nan 8.280 nan 0.000 0.483 235 E N 3.233 123.741 120.200 0.514 0.000 2.180 235 E HA 0.009 4.369 4.350 0.017 0.000 0.283 235 E C -0.293 176.532 176.600 0.375 0.000 1.061 235 E CA -0.488 56.194 56.400 0.471 0.000 0.861 235 E CB 0.468 30.534 29.700 0.609 0.000 1.056 235 E HN 0.476 nan 8.360 nan 0.000 0.407 236 Q N 3.585 123.551 119.800 0.276 0.000 2.437 236 Q HA -0.161 4.189 4.340 0.017 0.000 0.354 236 Q C -2.045 174.099 176.000 0.240 0.000 1.402 236 Q CA 0.733 56.670 55.803 0.223 0.000 1.020 236 Q CB -0.353 28.515 28.738 0.217 0.000 1.220 236 Q HN 0.547 nan 8.270 nan 0.000 0.368 237 P HA -0.065 nan 4.420 nan 0.000 0.222 237 P C 0.153 177.617 177.300 0.274 0.000 1.153 237 P CA 1.027 64.260 63.100 0.221 0.000 0.798 237 P CB 0.330 31.942 31.700 -0.146 0.000 0.796 238 L N -2.133 119.198 121.223 0.180 0.000 2.260 238 L HA 0.409 4.759 4.340 0.017 0.000 0.265 238 L C 1.108 178.108 176.870 0.218 0.000 1.015 238 L CA -1.434 53.530 54.840 0.207 0.000 0.826 238 L CB 0.242 42.383 42.059 0.137 0.000 1.373 238 L HN -0.050 nan 8.230 nan 0.000 0.450 239 H N 0.521 119.671 119.070 0.133 0.000 3.038 239 H HA -0.102 4.463 4.556 0.016 0.000 0.338 239 H C 0.391 175.790 175.328 0.118 0.000 1.041 239 H CA 0.784 56.912 56.048 0.133 0.000 1.394 239 H CB 0.793 30.595 29.762 0.065 0.000 1.357 239 H HN 0.630 nan 8.280 nan 0.000 0.600 240 Y N 2.630 122.762 120.300 -0.279 0.000 2.403 240 Y HA -0.070 4.491 4.550 0.018 0.000 0.291 240 Y C 1.333 177.251 175.900 0.030 0.000 1.143 240 Y CA 1.106 59.133 58.100 -0.123 0.000 1.257 240 Y CB 0.013 38.346 38.460 -0.212 0.000 0.984 240 Y HN 0.572 nan 8.280 nan 0.000 0.550 241 E N 0.759 120.794 120.200 -0.276 0.000 2.474 241 E HA 0.275 4.635 4.350 0.017 0.000 0.195 241 E C 0.632 177.213 176.600 -0.033 0.000 1.039 241 E CA 0.179 56.438 56.400 -0.236 0.000 0.881 241 E CB 0.351 29.852 29.700 -0.332 0.000 0.970 241 E HN 0.487 nan 8.360 nan 0.000 0.486 242 A N 1.560 124.417 122.820 0.062 0.000 3.168 242 A HA 0.192 4.522 4.320 0.017 0.000 0.260 242 A C 1.266 178.869 177.584 0.030 0.000 1.598 242 A CA -0.125 51.931 52.037 0.033 0.000 1.285 242 A CB -0.622 18.416 19.000 0.063 0.000 1.149 242 A HN 0.183 nan 8.150 nan 0.000 0.630 243 L N -0.476 120.762 121.223 0.024 0.000 2.017 243 L HA -0.204 4.146 4.340 0.017 0.000 0.208 243 L C 2.264 179.154 176.870 0.034 0.000 1.073 243 L CA 1.369 56.234 54.840 0.041 0.000 0.745 243 L CB -0.498 41.609 42.059 0.079 0.000 0.894 243 L HN 0.598 nan 8.230 nan 0.000 0.432 244 L N -0.570 120.666 121.223 0.022 0.000 2.141 244 L HA -0.182 4.168 4.340 0.017 0.000 0.209 244 L C 2.166 179.035 176.870 -0.002 0.000 1.094 244 L CA 0.806 55.651 54.840 0.009 0.000 0.763 244 L CB -0.560 41.497 42.059 -0.003 0.000 0.908 244 L HN 0.266 nan 8.230 nan 0.000 0.437 245 D N 0.244 120.645 120.400 0.000 0.000 2.144 245 D HA -0.151 4.499 4.640 0.017 0.000 0.199 245 D C 2.340 178.635 176.300 -0.009 0.000 0.984 245 D CA 1.129 55.128 54.000 -0.002 0.000 0.834 245 D CB -0.064 40.746 40.800 0.017 0.000 0.955 245 D HN 0.242 nan 8.370 nan 0.000 0.465 246 L N 0.406 121.631 121.223 0.003 0.000 2.056 246 L HA -0.116 4.234 4.340 0.017 0.000 0.207 246 L C 2.410 179.273 176.870 -0.011 0.000 1.078 246 L CA 1.014 55.851 54.840 -0.005 0.000 0.749 246 L CB -0.208 41.863 42.059 0.019 0.000 0.901 246 L HN -0.048 nan 8.230 nan 0.000 0.433 247 K N 0.219 120.620 120.400 0.002 0.000 2.057 247 K HA -0.270 4.060 4.320 0.017 0.000 0.207 247 K C 2.091 178.676 176.600 -0.025 0.000 1.049 247 K CA 1.803 58.090 56.287 0.000 0.000 0.931 247 K CB 0.058 32.565 32.500 0.011 0.000 0.714 247 K HN 0.116 nan 8.250 nan 0.000 0.440 248 E N 0.900 121.077 120.200 -0.038 0.000 2.051 248 E HA -0.203 4.157 4.350 0.017 0.000 0.192 248 E C 1.924 178.468 176.600 -0.093 0.000 0.991 248 E CA 1.117 57.475 56.400 -0.070 0.000 0.799 248 E CB -0.379 29.275 29.700 -0.077 0.000 0.748 248 E HN 0.291 nan 8.360 nan 0.000 0.449 249 L N 0.412 121.587 121.223 -0.081 0.000 2.013 249 L HA -0.088 4.262 4.340 0.017 0.000 0.212 249 L C 2.291 179.121 176.870 -0.066 0.000 1.073 249 L CA 2.612 57.398 54.840 -0.091 0.000 0.753 249 L CB -1.179 40.790 42.059 -0.151 0.000 0.890 249 L HN 0.295 nan 8.230 nan 0.000 0.432 250 G N -1.492 107.280 108.800 -0.048 0.000 2.485 250 G HA2 -0.271 3.699 3.960 0.017 0.000 0.221 250 G HA3 -0.271 3.699 3.960 0.017 0.000 0.221 250 G C 1.454 176.348 174.900 -0.010 0.000 1.115 250 G CA 0.956 46.049 45.100 -0.012 0.000 0.751 250 G HN 0.585 nan 8.290 nan 0.000 0.567 251 E N -0.391 119.786 120.200 -0.039 0.000 2.299 251 E HA 0.058 4.418 4.350 0.017 0.000 0.193 251 E C 2.577 179.139 176.600 -0.064 0.000 0.998 251 E CA -0.026 56.346 56.400 -0.047 0.000 0.851 251 E CB 0.091 29.754 29.700 -0.062 0.000 0.795 251 E HN 0.338 nan 8.360 nan 0.000 0.492 252 R N 0.522 120.965 120.500 -0.094 0.000 2.275 252 R HA 0.145 4.495 4.340 0.017 0.000 0.199 252 R C 1.211 177.546 176.300 0.059 0.000 0.989 252 R CA 0.343 56.366 56.100 -0.128 0.000 1.016 252 R CB 0.011 30.095 30.300 -0.360 0.000 0.918 252 R HN 0.216 nan 8.270 nan 0.000 0.473 253 I N -3.656 116.969 120.570 0.091 0.000 3.206 253 I HA 0.326 4.506 4.170 0.017 0.000 0.313 253 I C 0.409 176.594 176.117 0.113 0.000 1.103 253 I CA -0.961 60.431 61.300 0.152 0.000 0.985 253 I CB 1.857 39.984 38.000 0.212 0.000 1.240 253 I HN -0.256 nan 8.210 nan 0.000 0.464 254 E N 0.662 120.937 120.200 0.126 0.000 2.216 254 E HA 0.076 4.436 4.350 0.017 0.000 0.192 254 E C 0.288 176.951 176.600 0.105 0.000 0.973 254 E CA 0.681 57.140 56.400 0.098 0.000 0.851 254 E CB -0.056 29.697 29.700 0.088 0.000 0.804 254 E HN 0.678 nan 8.360 nan 0.000 0.477 255 T N 5.000 119.642 114.554 0.147 0.000 2.814 255 T HA 0.204 4.564 4.350 0.017 0.000 0.297 255 T C -2.360 172.437 174.700 0.161 0.000 0.956 255 T CA -1.201 60.986 62.100 0.144 0.000 1.123 255 T CB 1.067 70.042 68.868 0.179 0.000 0.902 255 T HN -0.062 nan 8.240 nan 0.000 0.528 256 P HA 0.228 nan 4.420 nan 0.000 0.271 256 P C -0.484 176.906 177.300 0.150 0.000 1.233 256 P CA -0.555 62.611 63.100 0.111 0.000 0.789 256 P CB 0.440 32.192 31.700 0.087 0.000 0.951 257 I N 0.662 121.291 120.570 0.099 0.000 2.412 257 I HA 0.243 4.423 4.170 0.017 0.000 0.296 257 I C 0.356 176.510 176.117 0.060 0.000 0.987 257 I CA -0.867 60.495 61.300 0.105 0.000 1.180 257 I CB 0.807 38.835 38.000 0.046 0.000 1.340 257 I HN 0.409 nan 8.210 nan 0.000 0.455 258 C N 7.562 126.911 119.300 0.082 0.000 2.411 258 C HA 0.685 5.155 4.460 0.017 0.000 0.330 258 C C -0.204 174.838 174.990 0.087 0.000 1.224 258 C CA -0.619 58.388 59.018 -0.018 0.000 1.770 258 C CB 0.383 27.959 27.740 -0.275 0.000 2.297 258 C HN 0.688 nan 8.230 nan 0.000 0.507 259 L N 5.223 126.495 121.223 0.081 0.000 2.307 259 L HA 0.441 4.791 4.340 0.017 0.000 0.282 259 L C 0.438 177.289 176.870 -0.031 0.000 1.051 259 L CA 0.055 54.901 54.840 0.010 0.000 0.804 259 L CB 1.375 43.361 42.059 -0.121 0.000 1.197 259 L HN 0.829 nan 8.230 nan 0.000 0.431 260 D N 0.660 121.059 120.400 -0.000 0.000 3.054 260 D HA -0.032 4.618 4.640 0.017 0.000 0.209 260 D C 1.389 177.667 176.300 -0.036 0.000 1.527 260 D CA 0.228 54.220 54.000 -0.013 0.000 1.427 260 D CB 0.253 41.122 40.800 0.114 0.000 1.059 260 D HN 0.453 nan 8.370 nan 0.000 0.243 261 E N 0.481 120.693 120.200 0.021 0.000 2.171 261 E HA -0.093 4.267 4.350 0.017 0.000 0.197 261 E C 2.092 178.656 176.600 -0.059 0.000 0.997 261 E CA 1.405 57.765 56.400 -0.067 0.000 0.810 261 E CB -0.225 29.414 29.700 -0.101 0.000 0.738 261 E HN 0.138 nan 8.360 nan 0.000 0.467 262 S N -0.022 115.683 115.700 0.008 0.000 2.419 262 S HA -0.062 4.418 4.470 0.017 0.000 0.233 262 S C 0.800 175.314 174.600 -0.143 0.000 1.016 262 S CA 0.541 58.746 58.200 0.009 0.000 0.974 262 S CB -0.071 63.101 63.200 -0.047 0.000 0.786 262 S HN 0.183 nan 8.310 nan 0.000 0.492 263 L N 2.969 124.040 121.223 -0.254 0.000 2.399 263 L HA 0.293 4.642 4.340 0.017 0.000 0.257 263 L C 1.124 177.843 176.870 -0.252 0.000 1.236 263 L CA -0.154 54.453 54.840 -0.388 0.000 1.144 263 L CB -0.172 41.549 42.059 -0.564 0.000 1.379 263 L HN 0.362 nan 8.230 nan 0.000 0.414 264 I N -1.801 118.659 120.570 -0.183 0.000 3.603 264 I HA 0.197 4.377 4.170 0.017 0.000 0.297 264 I C 0.736 176.845 176.117 -0.013 0.000 1.269 264 I CA 0.018 61.257 61.300 -0.102 0.000 1.361 264 I CB 0.138 38.076 38.000 -0.104 0.000 1.063 264 I HN 0.521 nan 8.210 nan 0.000 0.448 265 S N -0.068 115.575 115.700 -0.095 0.000 2.615 265 S HA 0.255 4.735 4.470 0.017 0.000 0.268 265 S C 0.534 175.054 174.600 -0.134 0.000 1.146 265 S CA -0.099 58.060 58.200 -0.068 0.000 0.818 265 S CB 1.200 64.396 63.200 -0.007 0.000 1.111 265 S HN 0.246 nan 8.310 nan 0.000 0.465 266 S N 0.781 116.426 115.700 -0.092 0.000 2.428 266 S HA -0.035 4.445 4.470 0.017 0.000 0.230 266 S C 1.656 176.204 174.600 -0.087 0.000 1.014 266 S CA 0.425 58.576 58.200 -0.082 0.000 0.957 266 S CB -0.594 62.590 63.200 -0.028 0.000 0.784 266 S HN 0.677 nan 8.310 nan 0.000 0.499 267 R N 0.621 121.084 120.500 -0.061 0.000 2.096 267 R HA 0.017 4.367 4.340 0.017 0.000 0.235 267 R C 2.247 178.472 176.300 -0.124 0.000 1.127 267 R CA 1.438 57.524 56.100 -0.023 0.000 0.968 267 R CB -0.757 29.566 30.300 0.039 0.000 0.861 267 R HN 0.398 nan 8.270 nan 0.000 0.440 268 V N 0.897 120.656 119.914 -0.258 0.000 2.358 268 V HA -0.192 3.938 4.120 0.017 0.000 0.246 268 V C 2.498 178.099 176.094 -0.823 0.000 1.047 268 V CA 1.757 63.652 62.300 -0.675 0.000 1.035 268 V CB -0.685 30.878 31.823 -0.433 0.000 0.658 268 V HN 0.351 nan 8.190 nan 0.000 0.452 269 A N -0.129 122.386 122.820 -0.509 0.000 1.917 269 A HA -0.287 4.043 4.320 0.017 0.000 0.219 269 A C 2.140 179.624 177.584 -0.167 0.000 1.182 269 A CA 2.102 53.858 52.037 -0.467 0.000 0.633 269 A CB -0.514 18.281 19.000 -0.341 0.000 0.819 269 A HN 0.639 nan 8.150 nan 0.000 0.448 270 E N -0.824 119.303 120.200 -0.121 0.000 2.033 270 E HA -0.248 4.112 4.350 0.017 0.000 0.199 270 E C 1.768 178.398 176.600 0.049 0.000 1.011 270 E CA 1.865 58.270 56.400 0.008 0.000 0.815 270 E CB -0.460 29.268 29.700 0.045 0.000 0.755 270 E HN 0.929 nan 8.360 nan 0.000 0.451 271 F N -0.286 119.681 119.950 0.028 0.000 2.367 271 F HA 0.050 4.586 4.527 0.015 0.000 0.298 271 F C 1.971 177.796 175.800 0.041 0.000 1.094 271 F CA 0.184 58.198 58.000 0.024 0.000 1.409 271 F CB -0.698 38.303 39.000 0.002 0.000 1.064 271 F HN -0.235 nan 8.300 nan 0.000 0.528 272 V N 1.284 121.060 119.914 -0.231 0.000 2.407 272 V HA -0.228 3.902 4.120 0.017 0.000 0.248 272 V C 2.892 179.103 176.094 0.195 0.000 1.055 272 V CA 1.745 64.031 62.300 -0.023 0.000 1.049 272 V CB -1.254 30.440 31.823 -0.216 0.000 0.662 272 V HN 0.560 nan 8.190 nan 0.000 0.455 273 A N -0.040 122.929 122.820 0.249 0.000 1.873 273 A HA -0.221 4.109 4.320 0.017 0.000 0.215 273 A C 2.216 179.856 177.584 0.093 0.000 1.186 273 A CA 2.059 54.212 52.037 0.193 0.000 0.616 273 A CB -0.485 18.601 19.000 0.143 0.000 0.823 273 A HN 0.451 nan 8.150 nan 0.000 0.442 274 K N 0.106 120.570 120.400 0.106 0.000 2.074 274 K HA -0.047 4.283 4.320 0.017 0.000 0.209 274 K C 1.532 178.182 176.600 0.082 0.000 1.048 274 K CA 1.564 57.903 56.287 0.086 0.000 0.926 274 K CB -0.519 32.049 32.500 0.113 0.000 0.713 274 K HN 0.466 nan 8.250 nan 0.000 0.444 275 L N -0.621 120.674 121.223 0.119 0.000 2.554 275 L HA 0.153 4.503 4.340 0.017 0.000 0.226 275 L C 0.951 177.863 176.870 0.069 0.000 1.137 275 L CA 0.345 55.243 54.840 0.097 0.000 0.863 275 L CB -0.431 41.709 42.059 0.135 0.000 0.985 275 L HN 0.520 nan 8.230 nan 0.000 0.451 276 G N 0.731 109.571 108.800 0.066 0.000 2.323 276 G HA2 -0.275 3.695 3.960 0.017 0.000 0.292 276 G HA3 -0.275 3.695 3.960 0.017 0.000 0.292 276 G C 0.838 175.771 174.900 0.056 0.000 1.040 276 G CA 0.248 45.373 45.100 0.041 0.000 0.942 276 G HN 0.229 nan 8.290 nan 0.000 0.506 277 I N -0.358 120.269 120.570 0.095 0.000 2.226 277 I HA 0.031 4.211 4.170 0.017 0.000 0.245 277 I C 1.530 177.703 176.117 0.092 0.000 1.100 277 I CA 2.182 63.536 61.300 0.091 0.000 1.374 277 I CB -0.778 37.285 38.000 0.105 0.000 1.057 277 I HN 0.596 nan 8.210 nan 0.000 0.413 278 S N -0.369 115.415 115.700 0.141 0.000 2.535 278 S HA 0.284 4.764 4.470 0.017 0.000 0.272 278 S C -0.047 174.572 174.600 0.032 0.000 1.149 278 S CA -0.662 57.610 58.200 0.121 0.000 0.888 278 S CB 1.315 64.632 63.200 0.195 0.000 1.110 278 S HN 0.156 nan 8.310 nan 0.000 0.463 279 N N 2.655 121.316 118.700 -0.065 0.000 2.270 279 N HA 0.415 5.165 4.740 0.017 0.000 0.198 279 N C -0.700 174.655 175.510 -0.258 0.000 1.117 279 N CA 0.211 53.142 53.050 -0.198 0.000 0.845 279 N CB 0.081 38.495 38.487 -0.123 0.000 0.980 279 N HN 0.655 nan 8.380 nan 0.000 0.486 280 I N 0.662 121.125 120.570 -0.177 0.000 2.500 280 I HA 0.299 4.479 4.170 0.017 0.000 0.286 280 I C -1.296 174.845 176.117 0.040 0.000 1.063 280 I CA -0.774 60.417 61.300 -0.182 0.000 1.062 280 I CB 1.102 38.860 38.000 -0.403 0.000 1.223 280 I HN -0.089 nan 8.210 nan 0.000 0.435 281 W N 5.160 126.338 121.300 -0.202 0.000 2.632 281 W HA 0.388 5.060 4.660 0.020 0.000 0.328 281 W C -0.029 176.260 176.519 -0.383 0.000 1.044 281 W CA -1.009 56.194 57.345 -0.237 0.000 1.225 281 W CB 1.305 30.633 29.460 -0.220 0.000 1.396 281 W HN 0.371 nan 8.180 nan 0.000 0.499 282 N N 3.406 121.935 118.700 -0.284 0.000 2.479 282 N HA 0.402 5.152 4.740 0.017 0.000 0.285 282 N C -1.167 174.130 175.510 -0.354 0.000 1.075 282 N CA -0.053 52.554 53.050 -0.737 0.000 0.967 282 N CB 0.959 38.904 38.487 -0.903 0.000 1.137 282 N HN 0.433 nan 8.380 nan 0.000 0.472 283 I N 2.831 123.240 120.570 -0.268 0.000 2.355 283 I HA 0.251 4.430 4.170 0.017 0.000 0.288 283 I C -0.253 175.844 176.117 -0.034 0.000 0.999 283 I CA -0.616 60.654 61.300 -0.051 0.000 1.163 283 I CB 1.320 39.415 38.000 0.159 0.000 1.316 283 I HN 0.315 nan 8.210 nan 0.000 0.454 284 K N 6.697 127.076 120.400 -0.036 0.000 2.413 284 K HA 0.482 4.812 4.320 0.017 0.000 0.257 284 K C 0.720 177.315 176.600 -0.008 0.000 0.946 284 K CA -0.598 55.688 56.287 -0.002 0.000 0.823 284 K CB 2.658 35.170 32.500 0.021 0.000 1.109 284 K HN 0.525 nan 8.250 nan 0.000 0.427 285 I N 1.637 122.206 120.570 -0.001 0.000 2.226 285 I HA -0.324 3.856 4.170 0.017 0.000 0.245 285 I C 2.076 178.156 176.117 -0.062 0.000 1.100 285 I CA 1.254 62.534 61.300 -0.034 0.000 1.374 285 I CB -0.089 37.891 38.000 -0.033 0.000 1.057 285 I HN 0.625 nan 8.210 nan 0.000 0.413 286 Q N 0.556 120.334 119.800 -0.037 0.000 2.084 286 Q HA -0.235 4.115 4.340 0.017 0.000 0.202 286 Q C 2.292 178.159 176.000 -0.222 0.000 0.978 286 Q CA 1.386 57.141 55.803 -0.082 0.000 0.844 286 Q CB -0.478 28.299 28.738 0.064 0.000 0.898 286 Q HN 0.522 nan 8.270 nan 0.000 0.426 287 R N 1.052 121.479 120.500 -0.122 0.000 2.096 287 R HA -0.110 4.240 4.340 0.017 0.000 0.235 287 R C 2.097 178.392 176.300 -0.009 0.000 1.127 287 R CA 1.594 57.632 56.100 -0.104 0.000 0.968 287 R CB 0.040 30.343 30.300 0.005 0.000 0.861 287 R HN 0.261 nan 8.270 nan 0.000 0.440 288 V N -2.977 116.914 119.914 -0.039 0.000 3.649 288 V HA 0.369 4.499 4.120 0.017 0.000 0.275 288 V C 0.863 176.793 176.094 -0.274 0.000 1.281 288 V CA 0.599 62.864 62.300 -0.058 0.000 1.143 288 V CB 0.142 31.916 31.823 -0.082 0.000 0.892 288 V HN 0.445 nan 8.190 nan 0.000 0.441 289 G N -1.073 107.565 108.800 -0.269 0.000 2.149 289 G HA2 0.308 4.278 3.960 0.017 0.000 0.235 289 G HA3 0.308 4.278 3.960 0.017 0.000 0.235 289 G C 0.832 175.607 174.900 -0.208 0.000 1.018 289 G CA 0.021 44.909 45.100 -0.353 0.000 0.728 289 G HN 2.350 nan 8.290 nan 0.000 0.508 290 G N -2.287 106.424 108.800 -0.149 0.000 2.354 290 G HA2 0.310 4.280 3.960 0.017 0.000 0.582 290 G HA3 0.310 4.280 3.960 0.017 0.000 0.582 290 G C 0.292 175.126 174.900 -0.109 0.000 1.316 290 G CA -0.059 44.972 45.100 -0.115 0.000 0.995 290 G HN 1.391 nan 8.290 nan 0.000 0.573 291 L N -0.036 121.087 121.223 -0.167 0.000 2.131 291 L HA 0.299 4.649 4.340 0.017 0.000 0.206 291 L C 2.608 179.424 176.870 -0.090 0.000 1.087 291 L CA 2.468 57.127 54.840 -0.302 0.000 0.767 291 L CB -0.603 40.914 42.059 -0.903 0.000 0.917 291 L HN 0.787 nan 8.230 nan 0.000 0.441 292 L N -0.315 121.027 121.223 0.197 0.000 2.046 292 L HA -0.182 4.168 4.340 0.017 0.000 0.208 292 L C 2.433 179.377 176.870 0.122 0.000 1.077 292 L CA 1.942 56.958 54.840 0.294 0.000 0.747 292 L CB -0.748 41.526 42.059 0.358 0.000 0.896 292 L HN 0.382 nan 8.230 nan 0.000 0.432 293 E N -0.216 120.016 120.200 0.055 0.000 2.051 293 E HA -0.188 4.172 4.350 0.017 0.000 0.192 293 E C 2.149 178.753 176.600 0.007 0.000 0.991 293 E CA 1.557 57.958 56.400 0.001 0.000 0.799 293 E CB -0.397 29.262 29.700 -0.069 0.000 0.748 293 E HN 0.564 nan 8.360 nan 0.000 0.449 294 A N 0.457 123.275 122.820 -0.003 0.000 1.908 294 A HA -0.191 4.139 4.320 0.017 0.000 0.218 294 A C 2.323 179.953 177.584 0.077 0.000 1.181 294 A CA 1.713 53.766 52.037 0.026 0.000 0.627 294 A CB -0.782 18.223 19.000 0.008 0.000 0.818 294 A HN 0.368 nan 8.150 nan 0.000 0.445 295 I N -0.739 119.862 120.570 0.051 0.000 2.315 295 I HA -0.259 3.921 4.170 0.017 0.000 0.248 295 I C 2.415 178.604 176.117 0.121 0.000 1.117 295 I CA 1.530 62.871 61.300 0.069 0.000 1.404 295 I CB -0.249 37.779 38.000 0.046 0.000 1.071 295 I HN 0.290 nan 8.210 nan 0.000 0.419 296 K N 0.794 121.250 120.400 0.093 0.000 2.097 296 K HA -0.097 4.233 4.320 0.017 0.000 0.206 296 K C 2.061 178.707 176.600 0.078 0.000 1.049 296 K CA 1.296 57.629 56.287 0.077 0.000 0.933 296 K CB -0.098 32.434 32.500 0.053 0.000 0.717 296 K HN 0.294 nan 8.250 nan 0.000 0.442 297 I N -0.047 120.572 120.570 0.083 0.000 2.252 297 I HA -0.289 3.891 4.170 0.017 0.000 0.245 297 I C 2.280 178.484 176.117 0.144 0.000 1.102 297 I CA 1.122 62.489 61.300 0.111 0.000 1.385 297 I CB -0.314 37.724 38.000 0.063 0.000 1.064 297 I HN 0.139 nan 8.210 nan 0.000 0.414 298 Y N 2.126 122.425 120.300 -0.001 0.000 2.114 298 Y HA -0.375 4.184 4.550 0.016 0.000 0.282 298 Y C 2.674 178.496 175.900 -0.131 0.000 1.165 298 Y CA 2.192 60.242 58.100 -0.083 0.000 1.148 298 Y CB -0.215 38.214 38.460 -0.051 0.000 0.972 298 Y HN 0.008 nan 8.280 nan 0.000 0.504 299 K N 0.140 120.562 120.400 0.036 0.000 2.057 299 K HA -0.186 4.144 4.320 0.017 0.000 0.207 299 K C 1.983 178.486 176.600 -0.161 0.000 1.049 299 K CA 2.014 58.258 56.287 -0.071 0.000 0.931 299 K CB -0.378 32.137 32.500 0.025 0.000 0.714 299 K HN 0.466 nan 8.250 nan 0.000 0.440 300 I N 1.065 121.590 120.570 -0.074 0.000 2.179 300 I HA -0.260 3.920 4.170 0.017 0.000 0.242 300 I C 2.526 178.508 176.117 -0.225 0.000 1.088 300 I CA 1.222 62.484 61.300 -0.064 0.000 1.357 300 I CB -0.371 37.684 38.000 0.091 0.000 1.051 300 I HN 0.268 nan 8.210 nan 0.000 0.409 301 A N 0.886 123.517 122.820 -0.314 0.000 1.865 301 A HA -0.268 4.062 4.320 0.017 0.000 0.217 301 A C 2.455 179.640 177.584 -0.665 0.000 1.191 301 A CA 2.812 54.450 52.037 -0.664 0.000 0.623 301 A CB -1.398 17.220 19.000 -0.638 0.000 0.826 301 A HN 0.527 nan 8.150 nan 0.000 0.444 302 T N -2.799 111.287 114.554 -0.780 0.000 2.951 302 T HA -0.096 4.264 4.350 0.017 0.000 0.268 302 T C 1.274 175.546 174.700 -0.713 0.000 1.073 302 T CA 1.419 62.872 62.100 -1.079 0.000 1.134 302 T CB -0.417 67.444 68.868 -1.678 0.000 0.884 302 T HN 0.320 nan 8.240 nan 0.000 0.479 303 D N 1.869 122.002 120.400 -0.445 0.000 2.218 303 D HA -0.031 4.619 4.640 0.017 0.000 0.204 303 D C 1.638 177.803 176.300 -0.224 0.000 0.976 303 D CA 0.809 54.658 54.000 -0.251 0.000 0.853 303 D CB -0.223 40.479 40.800 -0.163 0.000 0.939 303 D HN 0.505 nan 8.370 nan 0.000 0.481 304 N N -0.792 117.731 118.700 -0.296 0.000 2.203 304 N HA 0.134 4.884 4.740 0.017 0.000 0.207 304 N C 0.862 176.212 175.510 -0.268 0.000 1.130 304 N CA 0.473 53.373 53.050 -0.251 0.000 0.861 304 N CB 1.668 40.003 38.487 -0.253 0.000 1.005 304 N HN 0.110 nan 8.380 nan 0.000 0.507 305 G N 1.714 110.337 108.800 -0.295 0.000 2.153 305 G HA2 -0.274 3.696 3.960 0.017 0.000 0.252 305 G HA3 -0.274 3.696 3.960 0.017 0.000 0.252 305 G C 0.066 174.788 174.900 -0.297 0.000 0.994 305 G CA -0.106 44.857 45.100 -0.228 0.000 0.698 305 G HN 0.322 nan 8.290 nan 0.000 0.521 306 I N 0.698 120.990 120.570 -0.462 0.000 2.441 306 I HA 0.243 4.423 4.170 0.017 0.000 0.287 306 I C 0.857 176.679 176.117 -0.492 0.000 1.049 306 I CA -0.291 60.658 61.300 -0.584 0.000 1.381 306 I CB 0.883 38.245 38.000 -1.063 0.000 1.409 306 I HN -0.009 nan 8.210 nan 0.000 0.523 307 K N 6.821 127.024 120.400 -0.329 0.000 2.218 307 K HA 0.578 4.908 4.320 0.017 0.000 0.276 307 K C -0.831 175.681 176.600 -0.148 0.000 1.022 307 K CA -0.387 55.788 56.287 -0.186 0.000 0.946 307 K CB 1.080 33.573 32.500 -0.012 0.000 1.000 307 K HN 0.445 nan 8.250 nan 0.000 0.468 308 L N 2.842 123.981 121.223 -0.141 0.000 2.319 308 L HA 0.631 4.981 4.340 0.017 0.000 0.267 308 L C -0.780 176.246 176.870 0.261 0.000 1.011 308 L CA -0.993 53.770 54.840 -0.127 0.000 0.818 308 L CB 1.273 42.959 42.059 -0.623 0.000 1.316 308 L HN 0.741 nan 8.230 nan 0.000 0.432 309 W N 0.467 121.891 121.300 0.206 0.000 3.167 309 W HA 0.720 5.391 4.660 0.018 0.000 0.324 309 W C -0.946 175.911 176.519 0.564 0.000 1.230 309 W CA -1.397 56.250 57.345 0.504 0.000 1.184 309 W CB 1.221 30.981 29.460 0.501 0.000 1.414 309 W HN 0.554 nan 8.180 nan 0.000 0.551 310 G N 0.386 109.585 108.800 0.665 0.000 2.367 310 G HA2 0.601 4.571 3.960 0.017 0.000 0.314 310 G HA3 0.601 4.571 3.960 0.017 0.000 0.314 310 G C -0.700 174.335 174.900 0.226 0.000 1.130 310 G CA -0.366 44.921 45.100 0.313 0.000 0.864 310 G HN 0.853 nan 8.290 nan 0.000 0.486 311 G N -0.604 108.218 108.800 0.037 0.000 2.658 311 G HA2 0.819 4.789 3.960 0.017 0.000 0.292 311 G HA3 0.819 4.789 3.960 0.017 0.000 0.292 311 G C -0.501 174.457 174.900 0.097 0.000 1.320 311 G CA -0.093 45.075 45.100 0.114 0.000 0.933 311 G HN 1.105 nan 8.290 nan 0.000 0.476 312 T N -2.201 112.421 114.554 0.114 0.000 2.883 312 T HA 0.422 4.782 4.350 0.017 0.000 0.296 312 T C 1.104 175.839 174.700 0.059 0.000 1.117 312 T CA -0.822 61.322 62.100 0.074 0.000 1.006 312 T CB 1.726 70.631 68.868 0.061 0.000 1.191 312 T HN 0.166 nan 8.240 nan 0.000 0.508 313 M N 0.494 120.110 119.600 0.027 0.000 2.086 313 M HA 0.147 4.637 4.480 0.017 0.000 0.261 313 M C -1.347 174.982 176.300 0.047 0.000 1.067 313 M CA 0.860 56.158 55.300 -0.003 0.000 1.116 313 M CB -2.218 30.310 32.600 -0.119 0.000 1.348 313 M HN 0.602 nan 8.290 nan 0.000 0.407 314 P HA 0.425 nan 4.420 nan 0.000 0.285 314 P C -0.755 176.517 177.300 -0.047 0.000 1.280 314 P CA -0.198 62.871 63.100 -0.052 0.000 0.862 314 P CB 1.283 32.891 31.700 -0.153 0.000 1.153 315 E N -0.137 120.058 120.200 -0.009 0.000 2.961 315 E HA 0.401 4.761 4.350 0.017 0.000 0.254 315 E C 0.453 177.080 176.600 0.046 0.000 1.192 315 E CA -0.632 55.772 56.400 0.006 0.000 1.069 315 E CB -0.136 29.587 29.700 0.038 0.000 1.338 315 E HN 0.501 nan 8.360 nan 0.000 0.596 316 S N -1.049 114.667 115.700 0.026 0.000 2.634 316 S HA 0.271 4.751 4.470 0.017 0.000 0.261 316 S C 1.458 176.080 174.600 0.036 0.000 1.271 316 S CA -0.282 57.915 58.200 -0.004 0.000 0.985 316 S CB 0.831 63.966 63.200 -0.109 0.000 0.968 316 S HN 0.612 nan 8.310 nan 0.000 0.568 317 G N 0.129 108.943 108.800 0.023 0.000 2.517 317 G HA2 -0.203 3.767 3.960 0.017 0.000 0.222 317 G HA3 -0.203 3.767 3.960 0.017 0.000 0.222 317 G C 1.176 176.082 174.900 0.010 0.000 1.109 317 G CA 1.086 46.207 45.100 0.036 0.000 0.746 317 G HN 0.689 nan 8.290 nan 0.000 0.576 318 L N 1.342 122.567 121.223 0.004 0.000 2.005 318 L HA 0.192 4.542 4.340 0.017 0.000 0.207 318 L C 2.848 179.820 176.870 0.171 0.000 1.072 318 L CA 2.491 57.355 54.840 0.039 0.000 0.744 318 L CB -1.144 40.947 42.059 0.054 0.000 0.895 318 L HN 0.135 nan 8.230 nan 0.000 0.433 319 G N -0.905 108.015 108.800 0.200 0.000 2.440 319 G HA2 -0.309 3.661 3.960 0.017 0.000 0.218 319 G HA3 -0.309 3.661 3.960 0.017 0.000 0.218 319 G C 1.617 176.668 174.900 0.253 0.000 1.154 319 G CA 0.972 46.240 45.100 0.280 0.000 0.767 319 G HN 0.681 nan 8.290 nan 0.000 0.552 320 A N 0.680 123.580 122.820 0.133 0.000 1.978 320 A HA -0.084 4.246 4.320 0.017 0.000 0.220 320 A C 2.471 180.086 177.584 0.052 0.000 1.170 320 A CA 1.678 53.771 52.037 0.093 0.000 0.636 320 A CB -0.361 18.686 19.000 0.077 0.000 0.810 320 A HN 0.258 nan 8.150 nan 0.000 0.448 321 R N -1.086 119.403 120.500 -0.018 0.000 2.103 321 R HA -0.179 4.171 4.340 0.017 0.000 0.242 321 R C 1.802 177.967 176.300 -0.224 0.000 1.142 321 R CA 1.690 57.693 56.100 -0.161 0.000 0.960 321 R CB -1.033 29.071 30.300 -0.327 0.000 0.858 321 R HN 0.644 nan 8.270 nan 0.000 0.439 322 F N 0.547 120.492 119.950 -0.008 0.000 2.134 322 F HA -0.187 4.352 4.527 0.020 0.000 0.299 322 F C 2.392 178.137 175.800 -0.091 0.000 1.097 322 F CA 0.875 58.833 58.000 -0.069 0.000 1.264 322 F CB -0.718 38.226 39.000 -0.094 0.000 1.001 322 F HN -0.017 nan 8.300 nan 0.000 0.479 323 L N 0.164 121.446 121.223 0.097 0.000 2.093 323 L HA -0.111 4.239 4.340 0.017 0.000 0.208 323 L C 2.086 178.919 176.870 -0.063 0.000 1.085 323 L CA 1.526 56.369 54.840 0.006 0.000 0.755 323 L CB -0.637 41.442 42.059 0.034 0.000 0.904 323 L HN 0.102 nan 8.230 nan 0.000 0.435 324 I N -1.162 119.389 120.570 -0.033 0.000 2.163 324 I HA -0.322 3.858 4.170 0.017 0.000 0.243 324 I C 2.374 178.444 176.117 -0.077 0.000 1.085 324 I CA 1.477 62.751 61.300 -0.044 0.000 1.347 324 I CB -0.406 37.592 38.000 -0.002 0.000 1.044 324 I HN 0.213 nan 8.210 nan 0.000 0.408 325 S N 0.724 116.389 115.700 -0.059 0.000 2.356 325 S HA -0.176 4.304 4.470 0.017 0.000 0.223 325 S C 1.915 176.523 174.600 0.012 0.000 1.032 325 S CA 1.272 59.452 58.200 -0.035 0.000 1.005 325 S CB -0.495 62.704 63.200 -0.002 0.000 0.867 325 S HN 0.317 nan 8.310 nan 0.000 0.449 326 L N 2.089 123.304 121.223 -0.015 0.000 2.012 326 L HA -0.018 4.332 4.340 0.017 0.000 0.210 326 L C 2.165 178.877 176.870 -0.263 0.000 1.073 326 L CA 2.034 56.859 54.840 -0.024 0.000 0.748 326 L CB -0.910 41.080 42.059 -0.115 0.000 0.891 326 L HN 0.265 nan 8.230 nan 0.000 0.431 327 A N -1.434 121.034 122.820 -0.588 0.000 2.235 327 A HA -0.026 4.304 4.320 0.017 0.000 0.208 327 A C 2.250 179.531 177.584 -0.505 0.000 1.172 327 A CA 1.006 52.337 52.037 -1.176 0.000 0.786 327 A CB -0.861 17.705 19.000 -0.723 0.000 0.804 327 A HN 0.654 nan 8.150 nan 0.000 0.479 328 S N -1.124 114.415 115.700 -0.269 0.000 2.527 328 S HA 0.208 4.688 4.470 0.017 0.000 0.222 328 S C 0.353 174.842 174.600 -0.185 0.000 0.985 328 S CA -0.421 57.630 58.200 -0.249 0.000 0.921 328 S CB -0.571 62.420 63.200 -0.347 0.000 0.772 328 S HN 0.250 nan 8.310 nan 0.000 0.529 329 F N 2.148 122.124 119.950 0.044 0.000 2.444 329 F HA 0.428 4.965 4.527 0.016 0.000 0.331 329 F C 1.996 178.008 175.800 0.354 0.000 1.167 329 F CA -0.743 57.368 58.000 0.184 0.000 1.262 329 F CB 0.487 39.560 39.000 0.121 0.000 1.196 329 F HN -0.077 nan 8.300 nan 0.000 0.583 330 R N 1.012 121.797 120.500 0.475 0.000 2.159 330 R HA -0.140 4.210 4.340 0.017 0.000 0.237 330 R C 2.184 178.721 176.300 0.396 0.000 1.131 330 R CA 1.290 57.579 56.100 0.316 0.000 0.982 330 R CB -0.742 29.645 30.300 0.145 0.000 0.868 330 R HN 0.991 nan 8.270 nan 0.000 0.453 331 G N 0.033 109.197 108.800 0.606 0.000 2.462 331 G HA2 -0.213 3.757 3.960 0.017 0.000 0.220 331 G HA3 -0.213 3.757 3.960 0.017 0.000 0.220 331 G C 0.244 175.165 174.900 0.036 0.000 1.121 331 G CA 0.273 45.502 45.100 0.215 0.000 0.758 331 G HN 0.152 nan 8.290 nan 0.000 0.559 332 F N 0.539 120.656 119.950 0.279 0.000 2.413 332 F HA 0.377 4.913 4.527 0.015 0.000 0.359 332 F C 0.979 176.838 175.800 0.098 0.000 1.122 332 F CA -0.698 57.431 58.000 0.215 0.000 1.160 332 F CB 1.819 40.972 39.000 0.255 0.000 1.146 332 F HN -0.053 nan 8.300 nan 0.000 0.514 333 V N -0.050 119.910 119.914 0.076 0.000 3.477 333 V HA 0.411 4.541 4.120 0.017 0.000 0.297 333 V C -0.344 175.471 176.094 -0.466 0.000 1.433 333 V CA -0.147 62.005 62.300 -0.246 0.000 1.052 333 V CB -0.919 30.613 31.823 -0.485 0.000 0.895 333 V HN 0.368 nan 8.190 nan 0.000 0.438 334 F N -0.088 120.060 119.950 0.330 0.000 2.603 334 F HA 0.818 5.355 4.527 0.016 0.000 0.317 334 F C -2.650 173.401 175.800 0.419 0.000 1.066 334 F CA -3.023 55.177 58.000 0.333 0.000 0.941 334 F CB 1.060 40.235 39.000 0.291 0.000 1.291 334 F HN -0.236 nan 8.300 nan 0.000 0.472 335 P HA 0.214 nan 4.420 nan 0.000 0.267 335 P C -0.976 176.661 177.300 0.562 0.000 1.200 335 P CA -0.010 63.345 63.100 0.425 0.000 0.772 335 P CB 0.512 32.367 31.700 0.258 0.000 0.855 336 A N 2.105 125.216 122.820 0.485 0.000 2.282 336 A HA 0.351 4.681 4.320 0.017 0.000 0.319 336 A C -0.256 177.604 177.584 0.460 0.000 1.121 336 A CA -0.467 51.911 52.037 0.568 0.000 0.836 336 A CB 0.289 19.515 19.000 0.376 0.000 1.146 336 A HN 0.412 nan 8.150 nan 0.000 0.494 337 D N 1.293 122.000 120.400 0.510 0.000 2.441 337 D HA 0.428 5.078 4.640 0.017 0.000 0.221 337 D C -0.981 175.453 176.300 0.224 0.000 1.156 337 D CA 0.477 54.679 54.000 0.338 0.000 0.896 337 D CB 0.896 41.924 40.800 0.379 0.000 1.028 337 D HN 0.107 nan 8.370 nan 0.000 0.509 338 V N 1.661 121.692 119.914 0.195 0.000 2.577 338 V HA 0.494 4.624 4.120 0.017 0.000 0.303 338 V C 0.116 176.300 176.094 0.150 0.000 1.042 338 V CA -1.193 61.193 62.300 0.143 0.000 0.872 338 V CB 1.933 33.843 31.823 0.146 0.000 0.998 338 V HN 0.544 nan 8.190 nan 0.000 0.423 339 A N 3.879 126.737 122.820 0.062 0.000 2.451 339 A HA 0.689 5.019 4.320 0.017 0.000 0.266 339 A C 0.741 178.482 177.584 0.261 0.000 1.119 339 A CA 0.300 52.389 52.037 0.087 0.000 0.786 339 A CB 0.232 19.059 19.000 -0.289 0.000 1.061 339 A HN 1.474 nan 8.150 nan 0.000 0.503 340 A N 3.497 126.541 122.820 0.374 0.000 2.484 340 A HA 0.421 4.751 4.320 0.017 0.000 0.268 340 A C 1.442 179.203 177.584 0.296 0.000 1.114 340 A CA 0.283 52.475 52.037 0.259 0.000 0.780 340 A CB -0.241 18.852 19.000 0.154 0.000 1.061 340 A HN 1.041 nan 8.150 nan 0.000 0.505 341 S N 1.387 117.237 115.700 0.251 0.000 2.380 341 S HA -0.266 4.214 4.470 0.017 0.000 0.229 341 S C 2.080 176.819 174.600 0.232 0.000 1.050 341 S CA 1.757 60.146 58.200 0.315 0.000 1.100 341 S CB -0.301 63.037 63.200 0.230 0.000 0.984 341 S HN 0.959 nan 8.310 nan 0.000 0.434 342 E N 1.560 121.829 120.200 0.114 0.000 2.085 342 E HA -0.240 4.120 4.350 0.017 0.000 0.194 342 E C 2.007 178.576 176.600 -0.052 0.000 0.994 342 E CA 1.207 57.631 56.400 0.039 0.000 0.801 342 E CB -0.268 29.434 29.700 0.004 0.000 0.743 342 E HN 0.308 nan 8.360 nan 0.000 0.453 343 K N -0.103 120.213 120.400 -0.139 0.000 2.009 343 K HA -0.159 4.171 4.320 0.017 0.000 0.210 343 K C 2.025 178.288 176.600 -0.563 0.000 1.049 343 K CA 1.845 57.882 56.287 -0.417 0.000 0.929 343 K CB -0.424 31.705 32.500 -0.619 0.000 0.714 343 K HN 0.289 nan 8.250 nan 0.000 0.440 344 W N -1.119 120.032 121.300 -0.249 0.000 2.576 344 W HA -0.033 4.639 4.660 0.020 0.000 0.275 344 W C 1.419 177.600 176.519 -0.563 0.000 1.241 344 W CA 0.087 57.128 57.345 -0.505 0.000 1.328 344 W CB -0.033 28.935 29.460 -0.819 0.000 1.092 344 W HN 0.125 nan 8.180 nan 0.000 0.586 345 Y N -0.450 119.943 120.300 0.154 0.000 2.426 345 Y HA 0.473 5.033 4.550 0.016 0.000 0.249 345 Y C 1.208 177.132 175.900 0.040 0.000 1.103 345 Y CA -0.142 58.011 58.100 0.087 0.000 1.256 345 Y CB 0.094 38.611 38.460 0.094 0.000 1.208 345 Y HN -0.133 nan 8.280 nan 0.000 0.519 346 G N 1.537 110.412 108.800 0.125 0.000 2.719 346 G HA2 -0.218 3.752 3.960 0.017 0.000 0.686 346 G HA3 -0.218 3.752 3.960 0.017 0.000 0.686 346 G C -0.709 174.247 174.900 0.094 0.000 1.201 346 G CA -0.854 44.292 45.100 0.076 0.000 0.768 346 G HN 0.198 nan 8.290 nan 0.000 0.629 347 K N 0.649 121.078 120.400 0.048 0.000 2.484 347 K HA 0.412 4.742 4.320 0.017 0.000 0.280 347 K C 1.696 178.318 176.600 0.037 0.000 1.013 347 K CA 1.476 57.786 56.287 0.038 0.000 1.029 347 K CB -0.080 32.427 32.500 0.011 0.000 0.902 347 K HN 2.372 nan 8.250 nan 0.000 0.481 348 G N 3.388 112.203 108.800 0.025 0.000 2.189 348 G HA2 -0.298 3.672 3.960 0.017 0.000 0.267 348 G HA3 -0.298 3.672 3.960 0.017 0.000 0.267 348 G C 0.560 175.476 174.900 0.026 0.000 0.975 348 G CA 0.556 45.644 45.100 -0.020 0.000 0.644 348 G HN 0.763 nan 8.290 nan 0.000 0.537 349 N N 0.651 119.412 118.700 0.101 0.000 2.424 349 N HA 0.088 4.838 4.740 0.017 0.000 0.178 349 N C 0.843 176.401 175.510 0.079 0.000 1.060 349 N CA 0.573 53.706 53.050 0.140 0.000 0.901 349 N CB -0.042 38.530 38.487 0.141 0.000 0.979 349 N HN 0.558 nan 8.380 nan 0.000 0.451 350 D N 0.306 120.735 120.400 0.048 0.000 2.363 350 D HA -0.043 4.607 4.640 0.017 0.000 0.240 350 D C 1.343 177.647 176.300 0.006 0.000 1.236 350 D CA -0.314 53.597 54.000 -0.148 0.000 0.927 350 D CB 1.101 41.904 40.800 0.005 0.000 1.150 350 D HN -0.147 nan 8.370 nan 0.000 0.458 351 L N 2.343 123.492 121.223 -0.123 0.000 2.046 351 L HA -0.018 4.332 4.340 0.017 0.000 0.208 351 L C 0.384 177.257 176.870 0.005 0.000 1.077 351 L CA 1.511 56.305 54.840 -0.076 0.000 0.747 351 L CB -0.108 41.851 42.059 -0.166 0.000 0.896 351 L HN 0.378 nan 8.230 nan 0.000 0.432 352 V N -3.055 116.824 119.914 -0.059 0.000 3.040 352 V HA 0.574 4.704 4.120 0.017 0.000 0.312 352 V C -0.619 175.442 176.094 -0.055 0.000 1.115 352 V CA -1.106 61.134 62.300 -0.101 0.000 0.998 352 V CB 1.633 33.340 31.823 -0.194 0.000 1.042 352 V HN 0.095 nan 8.190 nan 0.000 0.433 353 E N 2.467 122.630 120.200 -0.062 0.000 2.167 353 E HA 0.418 4.778 4.350 0.017 0.000 0.284 353 E C -0.783 175.831 176.600 0.024 0.000 1.016 353 E CA -0.122 56.277 56.400 -0.002 0.000 0.817 353 E CB 0.740 30.430 29.700 -0.016 0.000 1.080 353 E HN 0.759 nan 8.360 nan 0.000 0.397 354 N N 3.075 121.816 118.700 0.069 0.000 2.407 354 N HA 0.255 5.005 4.740 0.017 0.000 0.277 354 N C -1.237 174.330 175.510 0.096 0.000 0.995 354 N CA -0.442 52.659 53.050 0.085 0.000 0.903 354 N CB 1.829 40.373 38.487 0.095 0.000 1.218 354 N HN 0.495 nan 8.380 nan 0.000 0.487 355 T N -0.691 113.916 114.554 0.090 0.000 2.771 355 T HA 0.468 4.828 4.350 0.017 0.000 0.281 355 T C 0.197 174.945 174.700 0.079 0.000 0.982 355 T CA -0.806 61.338 62.100 0.073 0.000 0.978 355 T CB 1.228 70.129 68.868 0.055 0.000 0.930 355 T HN 0.342 nan 8.240 nan 0.000 0.447 356 M N 3.540 123.166 119.600 0.043 0.000 2.113 356 M HA 0.391 4.881 4.480 0.017 0.000 0.352 356 M C -1.146 175.145 176.300 -0.015 0.000 1.170 356 M CA -0.182 55.124 55.300 0.011 0.000 1.053 356 M CB 0.770 33.343 32.600 -0.045 0.000 1.601 356 M HN 0.761 nan 8.290 nan 0.000 0.459 357 T N 3.391 117.954 114.554 0.014 0.000 2.809 357 T HA 0.181 4.541 4.350 0.017 0.000 0.284 357 T C -0.481 174.208 174.700 -0.018 0.000 0.992 357 T CA -0.174 61.929 62.100 0.005 0.000 0.957 357 T CB 1.077 69.976 68.868 0.051 0.000 0.942 357 T HN 0.861 nan 8.240 nan 0.000 0.439 358 D N 2.714 123.085 120.400 -0.048 0.000 2.692 358 D HA -0.180 4.469 4.640 0.017 0.000 0.233 358 D C 1.262 177.523 176.300 -0.065 0.000 1.172 358 D CA 1.930 55.898 54.000 -0.053 0.000 0.636 358 D CB -1.179 39.597 40.800 -0.039 0.000 1.028 358 D HN 1.207 nan 8.370 nan 0.000 0.419 359 G N 0.052 108.798 108.800 -0.092 0.000 2.168 359 G HA2 -0.354 3.616 3.960 0.017 0.000 0.257 359 G HA3 -0.354 3.616 3.960 0.017 0.000 0.257 359 G C 0.203 175.081 174.900 -0.037 0.000 0.997 359 G CA 0.809 45.866 45.100 -0.071 0.000 0.708 359 G HN 0.643 nan 8.290 nan 0.000 0.520 360 K N -0.512 119.847 120.400 -0.068 0.000 2.316 360 K HA 0.721 5.051 4.320 0.017 0.000 0.251 360 K C -0.230 176.356 176.600 -0.024 0.000 0.934 360 K CA -0.931 55.289 56.287 -0.112 0.000 0.802 360 K CB 2.136 34.397 32.500 -0.398 0.000 1.171 360 K HN 0.150 nan 8.250 nan 0.000 0.426 361 I N 3.058 123.629 120.570 0.001 0.000 2.382 361 I HA 0.258 4.438 4.170 0.017 0.000 0.286 361 I C -0.708 175.435 176.117 0.044 0.000 1.002 361 I CA -0.929 60.416 61.300 0.074 0.000 1.135 361 I CB 0.724 38.781 38.000 0.094 0.000 1.288 361 I HN 0.460 nan 8.210 nan 0.000 0.448 362 Y N 4.830 125.187 120.300 0.094 0.000 2.346 362 Y HA 0.198 4.758 4.550 0.016 0.000 0.330 362 Y C 0.515 176.456 175.900 0.068 0.000 1.178 362 Y CA -0.360 57.803 58.100 0.106 0.000 1.331 362 Y CB 1.018 39.524 38.460 0.077 0.000 1.253 362 Y HN 0.219 nan 8.280 nan 0.000 0.529 363 V N 5.845 125.849 119.914 0.151 0.000 2.508 363 V HA 0.113 4.243 4.120 0.017 0.000 0.281 363 V C -2.000 174.137 176.094 0.071 0.000 1.041 363 V CA -1.871 60.466 62.300 0.061 0.000 1.016 363 V CB 0.277 32.082 31.823 -0.031 0.000 0.984 363 V HN 0.614 nan 8.190 nan 0.000 0.478 364 P HA 0.093 nan 4.420 nan 0.000 0.266 364 P C -0.081 177.147 177.300 -0.119 0.000 1.195 364 P CA 0.002 63.097 63.100 -0.010 0.000 0.768 364 P CB 0.466 32.211 31.700 0.075 0.000 0.838 365 D N -0.183 120.104 120.400 -0.188 0.000 2.407 365 D HA 0.008 4.658 4.640 0.017 0.000 0.208 365 D C 0.132 176.269 176.300 -0.272 0.000 1.083 365 D CA 0.281 54.177 54.000 -0.173 0.000 0.844 365 D CB -0.262 40.475 40.800 -0.106 0.000 0.967 365 D HN 0.336 nan 8.370 nan 0.000 0.506 366 E N 0.925 120.805 120.200 -0.533 0.000 2.391 366 E HA 0.277 4.637 4.350 0.017 0.000 0.255 366 E C -2.331 173.962 176.600 -0.510 0.000 1.187 366 E CA -1.808 54.209 56.400 -0.638 0.000 0.941 366 E CB 0.306 29.367 29.700 -1.065 0.000 1.010 366 E HN 0.064 nan 8.360 nan 0.000 0.458 367 P HA 0.077 nan 4.420 nan 0.000 0.276 367 P C 0.123 177.479 177.300 0.094 0.000 1.235 367 P CA 0.588 63.658 63.100 -0.051 0.000 0.772 367 P CB 0.738 32.446 31.700 0.012 0.000 0.871 368 G N 3.072 111.938 108.800 0.111 0.000 2.569 368 G HA2 -0.123 3.847 3.960 0.017 0.000 0.259 368 G HA3 -0.123 3.847 3.960 0.017 0.000 0.259 368 G C 0.763 175.784 174.900 0.202 0.000 1.263 368 G CA 0.138 45.340 45.100 0.171 0.000 0.928 368 G HN 0.593 nan 8.290 nan 0.000 0.572 369 A N -1.525 121.349 122.820 0.090 0.000 2.127 369 A HA 0.577 4.907 4.320 0.017 0.000 0.204 369 A C 2.134 179.639 177.584 -0.132 0.000 1.243 369 A CA 1.814 53.772 52.037 -0.131 0.000 0.887 369 A CB -0.028 18.595 19.000 -0.628 0.000 0.933 369 A HN 2.152 nan 8.150 nan 0.000 0.479 370 S N -0.093 115.612 115.700 0.008 0.000 2.575 370 S HA 0.165 4.645 4.470 0.017 0.000 0.237 370 S C 1.276 175.803 174.600 -0.122 0.000 0.975 370 S CA 0.150 58.297 58.200 -0.089 0.000 0.960 370 S CB -1.234 62.040 63.200 0.122 0.000 0.822 370 S HN 0.574 nan 8.310 nan 0.000 0.472 371 F N 3.183 123.142 119.950 0.016 0.000 2.154 371 F HA -0.095 4.442 4.527 0.017 0.000 0.301 371 F C 1.542 177.339 175.800 -0.004 0.000 1.087 371 F CA 1.381 59.390 58.000 0.015 0.000 1.274 371 F CB -0.812 38.191 39.000 0.005 0.000 1.009 371 F HN 0.326 nan 8.300 nan 0.000 0.485 372 D N -0.332 119.751 120.400 -0.528 0.000 2.395 372 D HA 0.089 4.739 4.640 0.017 0.000 0.213 372 D C 0.471 176.619 176.300 -0.253 0.000 1.110 372 D CA -0.086 53.738 54.000 -0.293 0.000 0.835 372 D CB -0.456 40.135 40.800 -0.348 0.000 0.965 372 D HN 0.421 nan 8.370 nan 0.000 0.505 373 M N 2.562 122.009 119.600 -0.255 0.000 2.077 373 M HA 0.174 4.664 4.480 0.017 0.000 0.348 373 M C -0.379 175.817 176.300 -0.174 0.000 1.252 373 M CA -0.233 54.938 55.300 -0.215 0.000 1.096 373 M CB 0.863 33.288 32.600 -0.292 0.000 1.568 373 M HN -0.028 nan 8.290 nan 0.000 0.456 374 T N 1.745 116.227 114.554 -0.119 0.000 2.910 374 T HA 0.153 4.512 4.350 0.017 0.000 0.293 374 T C 0.893 175.514 174.700 -0.132 0.000 1.015 374 T CA -0.936 61.108 62.100 -0.094 0.000 1.094 374 T CB 1.253 70.089 68.868 -0.053 0.000 0.968 374 T HN 0.724 nan 8.240 nan 0.000 0.521 375 L N 2.697 123.838 121.223 -0.138 0.000 2.079 375 L HA -0.044 4.305 4.340 0.017 0.000 0.210 375 L C 2.729 179.528 176.870 -0.118 0.000 1.081 375 L CA 2.544 57.280 54.840 -0.174 0.000 0.752 375 L CB -1.280 40.697 42.059 -0.137 0.000 0.896 375 L HN 0.993 nan 8.230 nan 0.000 0.433 376 S N -2.322 113.343 115.700 -0.057 0.000 2.428 376 S HA -0.248 4.232 4.470 0.017 0.000 0.230 376 S C 2.110 176.703 174.600 -0.011 0.000 1.014 376 S CA 1.022 59.207 58.200 -0.025 0.000 0.957 376 S CB -0.821 62.376 63.200 -0.004 0.000 0.784 376 S HN 0.697 nan 8.310 nan 0.000 0.499 377 H N 1.244 120.244 119.070 -0.117 0.000 2.389 377 H HA 0.134 4.701 4.556 0.018 0.000 0.299 377 H C 1.894 177.131 175.328 -0.151 0.000 1.081 377 H CA 1.531 57.506 56.048 -0.121 0.000 1.345 377 H CB -0.510 29.173 29.762 -0.131 0.000 1.393 377 H HN 0.378 nan 8.280 nan 0.000 0.520 378 L N 0.917 121.984 121.223 -0.260 0.000 2.017 378 L HA -0.111 4.239 4.340 0.017 0.000 0.208 378 L C 1.855 178.567 176.870 -0.263 0.000 1.073 378 L CA 1.970 56.584 54.840 -0.376 0.000 0.745 378 L CB -0.655 41.084 42.059 -0.534 0.000 0.894 378 L HN 0.344 nan 8.230 nan 0.000 0.432 379 E N -0.525 119.585 120.200 -0.150 0.000 2.268 379 E HA -0.134 4.226 4.350 0.017 0.000 0.195 379 E C 2.054 178.630 176.600 -0.041 0.000 0.995 379 E CA 0.848 57.235 56.400 -0.022 0.000 0.836 379 E CB -0.219 29.492 29.700 0.020 0.000 0.763 379 E HN 0.676 nan 8.360 nan 0.000 0.491 380 A N 0.196 122.957 122.820 -0.099 0.000 2.021 380 A HA -0.030 4.300 4.320 0.017 0.000 0.216 380 A C 1.812 179.322 177.584 -0.123 0.000 1.163 380 A CA 0.663 52.648 52.037 -0.087 0.000 0.676 380 A CB 0.117 19.077 19.000 -0.067 0.000 0.818 380 A HN 0.098 nan 8.150 nan 0.000 0.453 381 L N -1.695 119.403 121.223 -0.208 0.000 2.554 381 L HA 0.366 4.715 4.340 0.017 0.000 0.225 381 L C 1.117 177.930 176.870 -0.095 0.000 1.104 381 L CA 1.071 55.795 54.840 -0.195 0.000 0.866 381 L CB 0.203 42.060 42.059 -0.337 0.000 1.047 381 L HN 0.427 nan 8.230 nan 0.000 0.468 382 G N -1.411 107.362 108.800 -0.045 0.000 2.606 382 G HA2 0.494 4.464 3.960 0.017 0.000 0.300 382 G HA3 0.494 4.464 3.960 0.017 0.000 0.300 382 G C -1.445 173.528 174.900 0.122 0.000 1.360 382 G CA -0.700 44.425 45.100 0.043 0.000 0.783 382 G HN -0.147 nan 8.290 nan 0.000 0.484 383 K N 0.188 120.681 120.400 0.155 0.000 2.422 383 K HA 0.380 4.710 4.320 0.017 0.000 0.251 383 K C -0.790 175.839 176.600 0.049 0.000 0.933 383 K CA -0.952 55.407 56.287 0.119 0.000 0.798 383 K CB 3.171 35.701 32.500 0.050 0.000 1.238 383 K HN 0.476 nan 8.250 nan 0.000 0.428 384 K N 3.530 123.834 120.400 -0.160 0.000 2.412 384 K HA 0.071 4.401 4.320 0.017 0.000 0.284 384 K C 0.748 177.256 176.600 -0.153 0.000 1.046 384 K CA 0.067 56.085 56.287 -0.449 0.000 0.999 384 K CB 0.202 32.373 32.500 -0.548 0.000 0.941 384 K HN 0.686 nan 8.250 nan 0.000 0.474 385 I N 1.271 121.802 120.570 -0.065 0.000 4.181 385 I HA 0.397 4.577 4.170 0.017 0.000 0.331 385 I C -0.243 175.965 176.117 0.151 0.000 1.312 385 I CA -0.693 60.632 61.300 0.042 0.000 1.146 385 I CB 0.216 38.257 38.000 0.068 0.000 1.074 385 I HN 0.582 nan 8.210 nan 0.000 0.402 386 W N 2.582 123.826 121.300 -0.093 0.000 3.419 386 W HA 0.517 5.201 4.660 0.040 0.000 0.298 386 W C -1.915 174.565 176.519 -0.065 0.000 1.260 386 W CA -0.347 56.963 57.345 -0.059 0.000 1.199 386 W CB 1.181 30.623 29.460 -0.030 0.000 1.349 386 W HN 0.239 nan 8.180 nan 0.000 0.557 387 E N 2.790 122.514 120.200 -0.795 0.000 2.401 387 E HA 0.704 5.064 4.350 0.017 0.000 0.280 387 E C -1.845 174.047 176.600 -1.180 0.000 1.039 387 E CA -1.078 54.876 56.400 -0.743 0.000 0.814 387 E CB 2.034 31.557 29.700 -0.295 0.000 1.275 387 E HN 0.289 nan 8.360 nan 0.000 0.448 388 S N 0.366 115.654 115.700 -0.687 0.000 2.542 388 S HA 0.312 4.792 4.470 0.017 0.000 0.276 388 S C -1.529 172.990 174.600 -0.135 0.000 1.148 388 S CA -0.605 57.341 58.200 -0.424 0.000 0.886 388 S CB 1.555 64.515 63.200 -0.401 0.000 1.109 388 S HN 0.488 nan 8.310 nan 0.000 0.458 389 Q N 0.000 119.746 119.800 -0.090 0.000 2.315 389 Q HA 0.000 4.350 4.340 0.017 0.000 0.214 389 Q CA 0.000 55.784 55.803 -0.031 0.000 1.022 389 Q CB 0.000 28.717 28.738 -0.034 0.000 1.108 389 Q HN 0.000 nan 8.270 nan 0.000 0.481