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 2dw7_1_H DATA FIRST_RESID 2 DATA SEQUENCE SVRIVDVREI TKPISSPIRN AYIDFTKMTT SLVAVVTDVV REGKRVVGYG DATA SEQUENCE FNSNGRYGQG GLIRERFASR ILEADPKKLL NEAGDNLDPD KVWAAMMINE DATA SEQUENCE KPGGHGERSV AVGTIDMAVW DAVAKIAGKP LFRLLAERHG VKANPRVFVY DATA SEQUENCE AAGGYYYPGK GLSMLRGEMR GYLDRGYNVV KMKIGGAPIE EDRMRIEAVL DATA SEQUENCE EEIGKDAQLA VDANGRFNLE TGIAYAKMLR DYPLFWYEEV GDPLDYALQA DATA SEQUENCE ALAEFYPGPM ATGENLFSHQ DARNLLRYGG MRPDRDWLQF DCALSYGLCE DATA SEQUENCE YQRTLEVLKT HGWSPSRCIP HGGHQMSLNI AAGLGLGGNE SYPDLFQPYG DATA SEQUENCE GFPDGVRVEN GHITMPDLPG IGFEGKSDLY KEMKALAE 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.006 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.002 0.000 0.593 3 V N 6.029 125.938 119.914 -0.009 0.000 2.385 3 V HA 0.721 4.840 4.120 -0.000 0.000 0.277 3 V C -0.156 175.930 176.094 -0.013 0.000 1.012 3 V CA -0.571 61.721 62.300 -0.012 0.000 0.832 3 V CB 0.831 32.643 31.823 -0.017 0.000 1.028 3 V HN 0.903 nan 8.190 nan 0.000 0.436 4 R N 3.932 124.425 120.500 -0.011 0.000 2.680 4 R HA 0.704 5.044 4.340 -0.000 0.000 0.269 4 R C -1.647 174.648 176.300 -0.010 0.000 1.026 4 R CA -0.972 55.122 56.100 -0.010 0.000 0.889 4 R CB 1.822 32.118 30.300 -0.006 0.000 1.241 4 R HN 0.415 nan 8.270 nan 0.000 0.463 5 I N 3.498 124.063 120.570 -0.009 0.000 2.452 5 I HA 0.055 4.225 4.170 -0.000 0.000 0.287 5 I C 0.961 177.077 176.117 -0.002 0.000 1.079 5 I CA -0.437 60.859 61.300 -0.007 0.000 1.387 5 I CB 1.631 39.629 38.000 -0.004 0.000 1.404 5 I HN 0.524 nan 8.210 nan 0.000 0.522 6 V N 4.484 124.397 119.914 -0.001 0.000 2.426 6 V HA -0.001 4.119 4.120 -0.000 0.000 0.242 6 V C 0.468 176.566 176.094 0.007 0.000 1.036 6 V CA 1.413 63.715 62.300 0.003 0.000 1.044 6 V CB -0.303 31.523 31.823 0.004 0.000 0.688 6 V HN 0.808 nan 8.190 nan 0.000 0.462 7 D N -2.120 118.285 120.400 0.008 0.000 2.610 7 D HA 0.492 5.132 4.640 -0.000 0.000 0.271 7 D C -1.408 174.902 176.300 0.017 0.000 1.174 7 D CA -0.267 53.742 54.000 0.014 0.000 0.949 7 D CB 2.663 43.474 40.800 0.018 0.000 1.430 7 D HN -0.168 nan 8.370 nan 0.000 0.467 8 V N 2.535 122.465 119.914 0.026 0.000 2.658 8 V HA 0.362 4.482 4.120 -0.000 0.000 0.259 8 V C -0.089 176.033 176.094 0.046 0.000 0.933 8 V CA -0.832 61.490 62.300 0.037 0.000 0.871 8 V CB 0.884 32.732 31.823 0.042 0.000 1.062 8 V HN 0.396 nan 8.190 nan 0.000 0.479 9 R N 2.422 122.955 120.500 0.054 0.000 2.641 9 R HA 0.564 4.904 4.340 -0.000 0.000 0.269 9 R C -0.123 176.221 176.300 0.074 0.000 1.074 9 R CA -0.177 55.961 56.100 0.062 0.000 1.133 9 R CB 1.240 31.586 30.300 0.076 0.000 1.029 9 R HN 0.621 nan 8.270 nan 0.000 0.488 10 E N 1.569 121.807 120.200 0.062 0.000 2.343 10 E HA 0.372 4.722 4.350 -0.000 0.000 0.278 10 E C -1.628 175.001 176.600 0.049 0.000 0.910 10 E CA -0.969 55.469 56.400 0.063 0.000 0.757 10 E CB 1.780 31.512 29.700 0.053 0.000 1.218 10 E HN 0.353 nan 8.360 nan 0.000 0.435 11 I N 2.444 123.043 120.570 0.047 0.000 2.608 11 I HA 0.210 4.380 4.170 -0.000 0.000 0.280 11 I C -1.157 174.967 176.117 0.013 0.000 1.186 11 I CA 0.089 61.407 61.300 0.030 0.000 1.081 11 I CB 1.576 39.596 38.000 0.033 0.000 1.272 11 I HN 0.305 nan 8.210 nan 0.000 0.460 12 T N 7.057 121.612 114.554 0.002 0.000 2.870 12 T HA 0.374 4.724 4.350 -0.000 0.000 0.300 12 T C -0.056 174.621 174.700 -0.039 0.000 0.989 12 T CA -0.280 61.809 62.100 -0.018 0.000 1.139 12 T CB 0.311 69.176 68.868 -0.005 0.000 0.920 12 T HN 0.378 nan 8.240 nan 0.000 0.537 13 K N 3.569 123.912 120.400 -0.095 0.000 2.350 13 K HA 0.523 4.843 4.320 -0.000 0.000 0.241 13 K C -2.766 173.761 176.600 -0.122 0.000 0.994 13 K CA -2.289 53.930 56.287 -0.114 0.000 0.839 13 K CB 2.099 34.478 32.500 -0.200 0.000 1.244 13 K HN 0.304 nan 8.250 nan 0.000 0.443 14 P HA 0.421 nan 4.420 nan 0.000 0.298 14 P C -0.123 177.160 177.300 -0.029 0.000 1.314 14 P CA -0.545 62.537 63.100 -0.030 0.000 0.854 14 P CB 0.586 32.289 31.700 0.006 0.000 1.019 15 I N -0.567 120.012 120.570 0.014 0.000 3.376 15 I HA 0.224 4.393 4.170 -0.000 0.000 0.326 15 I C 0.124 176.349 176.117 0.180 0.000 1.538 15 I CA -0.635 60.724 61.300 0.098 0.000 0.989 15 I CB 0.322 38.388 38.000 0.111 0.000 1.413 15 I HN 0.055 nan 8.210 nan 0.000 0.547 16 S N 0.538 116.311 115.700 0.122 0.000 2.586 16 S HA 0.717 5.187 4.470 -0.000 0.000 0.274 16 S C -0.019 174.639 174.600 0.097 0.000 1.281 16 S CA -0.434 57.854 58.200 0.146 0.000 1.035 16 S CB 2.090 65.359 63.200 0.116 0.000 0.962 16 S HN 0.443 nan 8.310 nan 0.000 0.512 17 S N 1.192 116.962 115.700 0.116 0.000 2.570 17 S HA 0.561 5.031 4.470 -0.000 0.000 0.270 17 S C -2.873 171.788 174.600 0.102 0.000 1.149 17 S CA -1.296 56.946 58.200 0.069 0.000 0.837 17 S CB 1.326 64.501 63.200 -0.043 0.000 1.124 17 S HN 0.419 nan 8.310 nan 0.000 0.465 18 P HA 0.200 nan 4.420 nan 0.000 0.251 18 P C -0.118 177.173 177.300 -0.015 0.000 1.251 18 P CA 0.069 63.141 63.100 -0.047 0.000 0.763 18 P CB -0.283 31.239 31.700 -0.296 0.000 1.067 19 I N 0.568 121.203 120.570 0.108 0.000 2.683 19 I HA 0.010 4.180 4.170 -0.000 0.000 0.286 19 I C 0.868 177.107 176.117 0.204 0.000 1.175 19 I CA 0.346 61.684 61.300 0.063 0.000 1.429 19 I CB -0.130 37.598 38.000 -0.453 0.000 1.371 19 I HN -0.126 nan 8.210 nan 0.000 0.569 20 R N 5.556 126.267 120.500 0.351 0.000 2.686 20 R HA 0.527 4.867 4.340 -0.000 0.000 0.283 20 R C -1.124 175.555 176.300 0.632 0.000 0.978 20 R CA -0.692 55.679 56.100 0.451 0.000 0.897 20 R CB 1.224 31.699 30.300 0.292 0.000 1.192 20 R HN 0.794 nan 8.270 nan 0.000 0.457 21 N N 1.893 120.939 118.700 0.578 0.000 3.002 21 N HA 0.326 5.066 4.740 -0.000 0.000 0.331 21 N C 0.152 175.886 175.510 0.374 0.000 1.384 21 N CA -0.422 52.939 53.050 0.518 0.000 0.780 21 N CB 0.677 39.430 38.487 0.442 0.000 1.492 21 N HN 0.490 nan 8.380 nan 0.000 0.608 22 A N -2.002 121.002 122.820 0.306 0.000 2.248 22 A HA -0.016 4.303 4.320 -0.000 0.000 0.210 22 A C 0.769 178.451 177.584 0.165 0.000 1.174 22 A CA 0.923 53.067 52.037 0.178 0.000 0.750 22 A CB -1.081 17.994 19.000 0.125 0.000 0.780 22 A HN 0.707 nan 8.150 nan 0.000 0.478 23 Y N -2.832 117.525 120.300 0.096 0.000 2.550 23 Y HA 0.493 5.043 4.550 -0.000 0.000 0.275 23 Y C 0.094 176.040 175.900 0.077 0.000 1.148 23 Y CA -0.312 57.827 58.100 0.065 0.000 1.200 23 Y CB 0.856 39.341 38.460 0.042 0.000 1.299 23 Y HN 0.167 nan 8.280 nan 0.000 0.509 24 I N 0.120 120.887 120.570 0.329 0.000 3.174 24 I HA 0.267 4.437 4.170 -0.000 0.000 0.313 24 I C -1.588 174.687 176.117 0.265 0.000 1.155 24 I CA -0.742 60.694 61.300 0.225 0.000 0.977 24 I CB 2.061 40.125 38.000 0.107 0.000 1.248 24 I HN 0.149 nan 8.210 nan 0.000 0.453 25 D N 0.913 121.426 120.400 0.188 0.000 2.671 25 D HA 0.349 4.989 4.640 -0.000 0.000 0.232 25 D C -0.781 175.653 176.300 0.223 0.000 1.114 25 D CA -0.348 53.828 54.000 0.293 0.000 0.858 25 D CB 0.898 41.807 40.800 0.182 0.000 1.544 25 D HN 0.190 nan 8.370 nan 0.000 0.471 26 F N 0.964 120.947 119.950 0.055 0.000 2.701 26 F HA 0.208 4.735 4.527 -0.000 0.000 0.295 26 F C 2.076 177.903 175.800 0.045 0.000 1.165 26 F CA -0.340 57.680 58.000 0.034 0.000 1.399 26 F CB -0.412 38.599 39.000 0.018 0.000 0.996 26 F HN 0.393 nan 8.300 nan 0.000 0.513 27 T N -0.159 114.499 114.554 0.172 0.000 2.685 27 T HA -0.194 4.156 4.350 -0.000 0.000 0.268 27 T C 1.818 176.586 174.700 0.113 0.000 1.034 27 T CA 1.552 63.722 62.100 0.117 0.000 1.149 27 T CB -0.016 68.900 68.868 0.080 0.000 0.860 27 T HN 0.068 nan 8.240 nan 0.000 0.449 28 K N -0.083 120.401 120.400 0.140 0.000 2.478 28 K HA 0.332 4.652 4.320 -0.000 0.000 0.205 28 K C 0.067 176.825 176.600 0.263 0.000 1.033 28 K CA -0.332 56.054 56.287 0.165 0.000 1.091 28 K CB 0.194 32.776 32.500 0.137 0.000 0.844 28 K HN 0.276 nan 8.250 nan 0.000 0.507 29 M N 2.373 122.067 119.600 0.157 0.000 2.251 29 M HA -0.029 4.451 4.480 -0.000 0.000 0.343 29 M C 0.249 176.583 176.300 0.057 0.000 1.245 29 M CA 0.648 55.943 55.300 -0.008 0.000 1.061 29 M CB 0.184 32.772 32.600 -0.021 0.000 1.723 29 M HN 0.326 nan 8.290 nan 0.000 0.449 30 T N 0.816 115.389 114.554 0.031 0.000 2.804 30 T HA 0.859 5.209 4.350 -0.000 0.000 0.290 30 T C -0.493 174.169 174.700 -0.064 0.000 1.099 30 T CA -0.801 61.308 62.100 0.015 0.000 1.011 30 T CB 1.821 70.741 68.868 0.086 0.000 1.291 30 T HN 0.738 nan 8.240 nan 0.000 0.523 31 T N -0.324 114.165 114.554 -0.107 0.000 2.942 31 T HA 0.576 4.926 4.350 -0.000 0.000 0.327 31 T C -1.373 173.267 174.700 -0.100 0.000 1.360 31 T CA -0.533 61.492 62.100 -0.124 0.000 1.055 31 T CB 1.706 70.435 68.868 -0.231 0.000 1.261 31 T HN 0.731 nan 8.240 nan 0.000 0.485 32 S N 2.555 118.242 115.700 -0.022 0.000 2.457 32 S HA 0.616 5.086 4.470 -0.000 0.000 0.289 32 S C -0.689 173.956 174.600 0.075 0.000 1.163 32 S CA -0.579 57.631 58.200 0.018 0.000 1.078 32 S CB 0.786 64.010 63.200 0.040 0.000 0.987 32 S HN 0.621 nan 8.310 nan 0.000 0.482 33 L N 6.035 127.303 121.223 0.075 0.000 2.272 33 L HA 0.622 4.961 4.340 -0.000 0.000 0.289 33 L C -0.871 176.090 176.870 0.151 0.000 1.032 33 L CA -0.143 54.789 54.840 0.153 0.000 0.810 33 L CB 0.923 43.061 42.059 0.133 0.000 1.205 33 L HN 0.409 nan 8.230 nan 0.000 0.422 34 V N 4.193 124.221 119.914 0.191 0.000 2.715 34 V HA 0.915 5.035 4.120 -0.000 0.000 0.310 34 V C -0.141 176.092 176.094 0.231 0.000 1.054 34 V CA -0.438 61.965 62.300 0.172 0.000 0.928 34 V CB 1.665 33.568 31.823 0.134 0.000 1.007 34 V HN 0.933 nan 8.190 nan 0.000 0.437 35 A N 3.199 126.123 122.820 0.172 0.000 2.359 35 A HA 0.780 5.100 4.320 -0.000 0.000 0.303 35 A C -1.148 176.446 177.584 0.016 0.000 1.066 35 A CA -0.464 51.643 52.037 0.117 0.000 0.730 35 A CB 1.732 20.852 19.000 0.201 0.000 1.211 35 A HN 0.623 nan 8.150 nan 0.000 0.439 36 V N 3.874 123.752 119.914 -0.060 0.000 2.294 36 V HA 0.249 4.369 4.120 -0.000 0.000 0.272 36 V C -0.094 175.952 176.094 -0.080 0.000 1.027 36 V CA -0.389 61.887 62.300 -0.040 0.000 0.823 36 V CB 1.115 32.925 31.823 -0.021 0.000 1.030 36 V HN 0.637 nan 8.190 nan 0.000 0.457 37 V N 5.395 125.283 119.914 -0.043 0.000 2.432 37 V HA 0.418 4.538 4.120 -0.000 0.000 0.271 37 V C 0.791 176.871 176.094 -0.023 0.000 1.046 37 V CA -0.087 62.191 62.300 -0.036 0.000 0.945 37 V CB 1.345 33.164 31.823 -0.006 0.000 0.992 37 V HN 0.974 nan 8.190 nan 0.000 0.471 38 T N 0.280 114.819 114.554 -0.025 0.000 2.922 38 T HA 0.430 4.780 4.350 -0.000 0.000 0.281 38 T C 0.401 175.098 174.700 -0.006 0.000 1.005 38 T CA -0.231 61.860 62.100 -0.016 0.000 0.982 38 T CB 1.802 70.658 68.868 -0.021 0.000 1.158 38 T HN 0.662 nan 8.240 nan 0.000 0.566 39 D N -0.646 119.751 120.400 -0.004 0.000 2.398 39 D HA 0.130 4.770 4.640 -0.000 0.000 0.210 39 D C 0.344 176.646 176.300 0.002 0.000 1.094 39 D CA -0.279 53.722 54.000 0.001 0.000 0.839 39 D CB -0.468 40.333 40.800 0.001 0.000 0.963 39 D HN 0.347 nan 8.370 nan 0.000 0.506 40 V N 1.083 120.996 119.914 -0.001 0.000 2.686 40 V HA 0.208 4.328 4.120 -0.000 0.000 0.295 40 V C 0.318 176.416 176.094 0.007 0.000 1.055 40 V CA -0.753 61.547 62.300 0.000 0.000 1.050 40 V CB 1.790 33.611 31.823 -0.004 0.000 0.984 40 V HN 0.111 nan 8.190 nan 0.000 0.482 41 V N 6.894 126.813 119.914 0.009 0.000 2.448 41 V HA 0.678 4.798 4.120 -0.000 0.000 0.295 41 V C -0.469 175.633 176.094 0.014 0.000 1.025 41 V CA -0.538 61.771 62.300 0.014 0.000 0.859 41 V CB 1.457 33.289 31.823 0.015 0.000 0.988 41 V HN 0.880 nan 8.190 nan 0.000 0.431 42 R N 4.557 125.068 120.500 0.018 0.000 2.532 42 R HA 0.476 4.816 4.340 -0.000 0.000 0.297 42 R C -0.219 176.094 176.300 0.022 0.000 0.984 42 R CA -0.548 55.562 56.100 0.016 0.000 0.884 42 R CB 1.490 31.799 30.300 0.015 0.000 1.182 42 R HN 0.886 nan 8.270 nan 0.000 0.442 43 E N 0.837 121.048 120.200 0.018 0.000 2.957 43 E HA -0.181 4.169 4.350 -0.000 0.000 0.287 43 E C 0.669 177.284 176.600 0.025 0.000 0.976 43 E CA 1.237 57.650 56.400 0.021 0.000 0.907 43 E CB -1.388 28.326 29.700 0.024 0.000 1.456 43 E HN 1.150 nan 8.360 nan 0.000 0.421 44 G N -0.499 108.315 108.800 0.023 0.000 2.180 44 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.263 44 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.263 44 G C 0.271 175.189 174.900 0.031 0.000 0.989 44 G CA 0.986 46.100 45.100 0.024 0.000 0.692 44 G HN 0.368 nan 8.290 nan 0.000 0.526 45 K N 0.263 120.685 120.400 0.036 0.000 2.324 45 K HA 0.486 4.806 4.320 -0.000 0.000 0.253 45 K C 0.932 177.559 176.600 0.045 0.000 0.932 45 K CA -1.216 55.100 56.287 0.049 0.000 0.799 45 K CB 0.960 33.499 32.500 0.065 0.000 1.154 45 K HN 0.395 nan 8.250 nan 0.000 0.425 46 R N 2.162 122.690 120.500 0.047 0.000 2.537 46 R HA 0.125 4.465 4.340 -0.000 0.000 0.280 46 R C -0.257 176.068 176.300 0.041 0.000 1.058 46 R CA -0.580 55.542 56.100 0.036 0.000 1.057 46 R CB 0.762 31.082 30.300 0.033 0.000 0.973 46 R HN 0.257 nan 8.270 nan 0.000 0.438 47 V N 4.670 124.597 119.914 0.022 0.000 2.488 47 V HA 0.287 4.407 4.120 -0.000 0.000 0.277 47 V C -0.555 175.526 176.094 -0.022 0.000 1.046 47 V CA -0.248 62.061 62.300 0.015 0.000 0.986 47 V CB 1.178 33.005 31.823 0.007 0.000 0.989 47 V HN 0.629 nan 8.190 nan 0.000 0.475 48 V N 6.502 126.382 119.914 -0.058 0.000 2.531 48 V HA 0.687 4.807 4.120 -0.000 0.000 0.301 48 V C 0.662 176.509 176.094 -0.413 0.000 1.034 48 V CA -0.057 62.109 62.300 -0.223 0.000 0.865 48 V CB 1.600 33.269 31.823 -0.256 0.000 0.995 48 V HN 1.065 nan 8.190 nan 0.000 0.424 49 G N 2.944 111.539 108.800 -0.342 0.000 2.377 49 G HA2 0.598 4.558 3.960 -0.000 0.000 0.299 49 G HA3 0.598 4.558 3.960 -0.000 0.000 0.299 49 G C -1.487 173.206 174.900 -0.346 0.000 1.150 49 G CA -0.086 44.882 45.100 -0.221 0.000 0.847 49 G HN 0.465 nan 8.290 nan 0.000 0.501 50 Y N -0.306 120.162 120.300 0.280 0.000 2.570 50 Y HA 0.776 5.326 4.550 -0.000 0.000 0.345 50 Y C 0.678 176.770 175.900 0.321 0.000 1.014 50 Y CA -0.427 57.835 58.100 0.270 0.000 1.063 50 Y CB 2.810 41.431 38.460 0.269 0.000 1.272 50 Y HN 0.917 nan 8.280 nan 0.000 0.477 51 G N 0.680 109.702 108.800 0.371 0.000 2.547 51 G HA2 0.596 4.556 3.960 -0.000 0.000 0.291 51 G HA3 0.596 4.556 3.960 -0.000 0.000 0.291 51 G C -2.158 172.858 174.900 0.193 0.000 1.471 51 G CA -0.866 44.353 45.100 0.199 0.000 0.798 51 G HN 0.671 nan 8.290 nan 0.000 0.504 52 F N -0.746 119.229 119.950 0.042 0.000 2.693 52 F HA 0.652 5.179 4.527 -0.000 0.000 0.309 52 F C -0.676 175.098 175.800 -0.043 0.000 1.129 52 F CA -1.633 56.369 58.000 0.003 0.000 0.948 52 F CB 1.253 40.272 39.000 0.033 0.000 1.315 52 F HN 0.619 nan 8.300 nan 0.000 0.447 53 N N 1.187 119.981 118.700 0.157 0.000 2.508 53 N HA 0.330 5.070 4.740 -0.000 0.000 0.285 53 N C -0.604 174.996 175.510 0.151 0.000 1.144 53 N CA -0.405 52.670 53.050 0.042 0.000 0.978 53 N CB 1.708 40.192 38.487 -0.005 0.000 1.180 53 N HN 0.701 nan 8.380 nan 0.000 0.484 54 S N 0.792 116.566 115.700 0.124 0.000 2.580 54 S HA -0.014 4.455 4.470 -0.000 0.000 0.266 54 S C 0.710 175.341 174.600 0.052 0.000 1.354 54 S CA -0.717 57.605 58.200 0.204 0.000 1.008 54 S CB 0.014 63.420 63.200 0.343 0.000 0.898 54 S HN 0.802 nan 8.310 nan 0.000 0.555 55 N N 0.081 118.720 118.700 -0.101 0.000 2.399 55 N HA 0.274 5.014 4.740 -0.000 0.000 0.250 55 N C 0.955 176.420 175.510 -0.076 0.000 1.272 55 N CA 0.359 53.230 53.050 -0.298 0.000 0.928 55 N CB 0.431 38.314 38.487 -1.007 0.000 1.158 55 N HN 0.841 nan 8.380 nan 0.000 0.463 56 G N 0.663 109.342 108.800 -0.201 0.000 2.308 56 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.221 56 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.221 56 G C 0.830 175.507 174.900 -0.371 0.000 1.032 56 G CA -0.085 44.848 45.100 -0.279 0.000 0.623 56 G HN 0.583 nan 8.290 nan 0.000 0.506 57 R N -0.141 120.197 120.500 -0.269 0.000 2.397 57 R HA 0.486 4.826 4.340 -0.000 0.000 0.241 57 R C 0.309 176.584 176.300 -0.042 0.000 0.914 57 R CA -0.163 55.838 56.100 -0.165 0.000 1.071 57 R CB -0.411 29.788 30.300 -0.169 0.000 1.116 57 R HN 0.785 nan 8.270 nan 0.000 0.524 58 Y N -0.875 119.366 120.300 -0.098 0.000 2.506 58 Y HA -0.196 4.354 4.550 -0.000 0.000 0.020 58 Y C 1.127 176.984 175.900 -0.073 0.000 1.702 58 Y CA 0.465 58.515 58.100 -0.084 0.000 1.419 58 Y CB -1.216 37.197 38.460 -0.078 0.000 2.065 58 Y HN 0.233 nan 8.280 nan 0.000 0.254 59 G N 0.876 109.748 108.800 0.121 0.000 2.606 59 G HA2 0.430 4.390 3.960 -0.000 0.000 0.252 59 G HA3 0.430 4.390 3.960 -0.000 0.000 0.252 59 G C -0.196 174.732 174.900 0.045 0.000 1.206 59 G CA -0.551 44.578 45.100 0.048 0.000 0.861 59 G HN 0.429 nan 8.290 nan 0.000 0.561 60 Q N 0.949 120.768 119.800 0.031 0.000 2.217 60 Q HA 0.192 4.532 4.340 -0.000 0.000 0.340 60 Q C 1.666 177.691 176.000 0.042 0.000 0.893 60 Q CA 0.017 55.841 55.803 0.035 0.000 1.142 60 Q CB 0.737 29.499 28.738 0.039 0.000 1.288 60 Q HN 0.713 nan 8.270 nan 0.000 0.426 61 G N 0.847 109.664 108.800 0.028 0.000 2.476 61 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 61 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 61 G C 1.260 176.170 174.900 0.017 0.000 1.164 61 G CA 1.111 46.226 45.100 0.025 0.000 0.768 61 G HN 0.515 nan 8.290 nan 0.000 0.560 62 G N 0.914 109.715 108.800 0.003 0.000 2.514 62 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.217 62 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.217 62 G C 1.845 176.729 174.900 -0.025 0.000 1.198 62 G CA 0.958 46.049 45.100 -0.015 0.000 0.780 62 G HN 0.425 nan 8.290 nan 0.000 0.565 63 L N 0.149 121.370 121.223 -0.004 0.000 2.046 63 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 63 L C 2.932 179.803 176.870 0.002 0.000 1.077 63 L CA 0.738 55.566 54.840 -0.021 0.000 0.747 63 L CB -0.388 41.743 42.059 0.119 0.000 0.896 63 L HN 0.232 nan 8.230 nan 0.000 0.432 64 I N -0.622 120.018 120.570 0.117 0.000 2.163 64 I HA -0.321 3.848 4.170 -0.000 0.000 0.243 64 I C 2.791 178.941 176.117 0.056 0.000 1.085 64 I CA 1.349 62.744 61.300 0.158 0.000 1.347 64 I CB -0.319 37.755 38.000 0.122 0.000 1.044 64 I HN 0.207 nan 8.210 nan 0.000 0.408 65 R N 0.465 120.973 120.500 0.013 0.000 2.082 65 R HA -0.208 4.131 4.340 -0.000 0.000 0.228 65 R C 2.382 178.648 176.300 -0.056 0.000 1.140 65 R CA 1.750 57.843 56.100 -0.012 0.000 0.920 65 R CB -0.408 29.884 30.300 -0.013 0.000 0.828 65 R HN 0.134 nan 8.270 nan 0.000 0.430 66 E N 0.200 120.346 120.200 -0.089 0.000 2.085 66 E HA -0.156 4.194 4.350 -0.000 0.000 0.194 66 E C 1.807 178.283 176.600 -0.207 0.000 0.994 66 E CA 1.636 57.960 56.400 -0.127 0.000 0.801 66 E CB 0.180 29.808 29.700 -0.119 0.000 0.743 66 E HN 0.155 nan 8.360 nan 0.000 0.453 67 R N -2.218 118.060 120.500 -0.369 0.000 2.257 67 R HA 0.146 4.486 4.340 -0.000 0.000 0.195 67 R C 1.551 177.468 176.300 -0.639 0.000 0.921 67 R CA 0.389 56.125 56.100 -0.607 0.000 1.069 67 R CB 0.208 29.933 30.300 -0.959 0.000 1.115 67 R HN 0.170 nan 8.270 nan 0.000 0.571 68 F N -0.005 119.929 119.950 -0.027 0.000 2.390 68 F HA 0.306 4.833 4.527 -0.000 0.000 0.281 68 F C 2.354 178.139 175.800 -0.025 0.000 1.016 68 F CA 0.421 58.400 58.000 -0.035 0.000 1.286 68 F CB -1.040 37.938 39.000 -0.036 0.000 1.134 68 F HN -0.099 nan 8.300 nan 0.000 0.597 69 A N 0.517 123.423 122.820 0.144 0.000 1.986 69 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 69 A C 2.333 179.942 177.584 0.041 0.000 1.171 69 A CA 2.432 54.518 52.037 0.082 0.000 0.640 69 A CB -1.252 17.785 19.000 0.062 0.000 0.811 69 A HN 0.447 nan 8.150 nan 0.000 0.451 70 S N -0.241 115.465 115.700 0.010 0.000 2.371 70 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 70 S C 1.957 176.556 174.600 -0.001 0.000 1.029 70 S CA 1.042 59.237 58.200 -0.008 0.000 0.978 70 S CB -0.457 62.720 63.200 -0.038 0.000 0.833 70 S HN 0.616 nan 8.310 nan 0.000 0.466 71 R N 0.332 120.836 120.500 0.006 0.000 2.152 71 R HA 0.079 4.419 4.340 -0.000 0.000 0.232 71 R C 1.920 178.234 176.300 0.023 0.000 1.117 71 R CA 1.101 57.210 56.100 0.015 0.000 0.981 71 R CB -0.419 29.900 30.300 0.032 0.000 0.870 71 R HN 0.393 nan 8.270 nan 0.000 0.451 72 I N 0.900 121.491 120.570 0.034 0.000 2.130 72 I HA -0.229 3.941 4.170 -0.000 0.000 0.234 72 I C 2.262 178.389 176.117 0.016 0.000 1.067 72 I CA 1.462 62.779 61.300 0.028 0.000 1.339 72 I CB -1.118 36.904 38.000 0.036 0.000 1.073 72 I HN 0.149 nan 8.210 nan 0.000 0.405 73 L N 0.269 121.501 121.223 0.015 0.000 2.187 73 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 73 L C 2.032 178.905 176.870 0.005 0.000 1.100 73 L CA 1.315 56.160 54.840 0.009 0.000 0.765 73 L CB -0.640 41.424 42.059 0.008 0.000 0.904 73 L HN 0.332 nan 8.230 nan 0.000 0.437 74 E N -0.003 120.199 120.200 0.004 0.000 2.489 74 E HA 0.152 4.502 4.350 -0.000 0.000 0.193 74 E C 0.702 177.303 176.600 0.002 0.000 1.057 74 E CA -0.099 56.301 56.400 0.000 0.000 0.866 74 E CB 0.266 29.963 29.700 -0.004 0.000 0.916 74 E HN 0.442 nan 8.360 nan 0.000 0.500 75 A N 1.324 124.147 122.820 0.005 0.000 2.293 75 A HA 0.133 4.452 4.320 -0.000 0.000 0.302 75 A C -0.254 177.332 177.584 0.003 0.000 1.119 75 A CA -0.622 51.418 52.037 0.005 0.000 0.823 75 A CB 0.642 19.648 19.000 0.009 0.000 1.097 75 A HN -0.035 nan 8.150 nan 0.000 0.491 76 D N 2.113 122.515 120.400 0.003 0.000 2.342 76 D HA 0.141 4.781 4.640 -0.000 0.000 0.260 76 D C -1.115 175.185 176.300 0.000 0.000 1.278 76 D CA -1.692 52.309 54.000 0.002 0.000 0.910 76 D CB 0.841 41.643 40.800 0.002 0.000 1.079 76 D HN 0.212 nan 8.370 nan 0.000 0.496 77 P HA -0.181 nan 4.420 nan 0.000 0.220 77 P C 0.613 177.910 177.300 -0.006 0.000 1.144 77 P CA 0.994 64.092 63.100 -0.004 0.000 0.800 77 P CB 0.296 31.994 31.700 -0.004 0.000 0.772 78 K N -0.108 120.289 120.400 -0.004 0.000 2.486 78 K HA 0.027 4.347 4.320 -0.000 0.000 0.194 78 K C 1.477 178.074 176.600 -0.004 0.000 1.033 78 K CA 0.575 56.859 56.287 -0.004 0.000 1.004 78 K CB 0.073 32.571 32.500 -0.003 0.000 0.798 78 K HN 0.229 nan 8.250 nan 0.000 0.495 79 K N 0.503 120.902 120.400 -0.002 0.000 2.414 79 K HA 0.211 4.531 4.320 -0.000 0.000 0.204 79 K C 0.555 177.154 176.600 -0.001 0.000 1.026 79 K CA -0.014 56.273 56.287 -0.000 0.000 1.108 79 K CB 0.675 33.177 32.500 0.004 0.000 0.855 79 K HN 0.008 nan 8.250 nan 0.000 0.517 80 L N 1.350 122.568 121.223 -0.007 0.000 3.066 80 L HA 0.331 4.671 4.340 -0.000 0.000 0.265 80 L C -0.286 176.568 176.870 -0.027 0.000 1.232 80 L CA -0.098 54.735 54.840 -0.012 0.000 1.031 80 L CB 0.218 42.270 42.059 -0.012 0.000 1.379 80 L HN 0.011 nan 8.230 nan 0.000 0.563 81 L N -0.309 120.900 121.223 -0.024 0.000 2.313 81 L HA 0.451 4.791 4.340 -0.000 0.000 0.268 81 L C 0.074 176.925 176.870 -0.031 0.000 1.010 81 L CA -1.006 53.815 54.840 -0.031 0.000 0.814 81 L CB 1.220 43.265 42.059 -0.023 0.000 1.304 81 L HN 0.142 nan 8.230 nan 0.000 0.441 82 N N -0.427 118.251 118.700 -0.036 0.000 2.285 82 N HA 0.025 4.765 4.740 -0.000 0.000 0.262 82 N C 0.541 176.038 175.510 -0.022 0.000 1.299 82 N CA -0.446 52.585 53.050 -0.033 0.000 0.930 82 N CB 0.296 38.761 38.487 -0.036 0.000 1.157 82 N HN 0.456 nan 8.380 nan 0.000 0.532 83 E N -0.575 119.614 120.200 -0.018 0.000 2.038 83 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 83 E C 1.811 178.404 176.600 -0.012 0.000 1.000 83 E CA 1.907 58.299 56.400 -0.013 0.000 0.803 83 E CB -0.830 28.864 29.700 -0.011 0.000 0.750 83 E HN 0.726 nan 8.360 nan 0.000 0.448 84 A N -0.022 122.791 122.820 -0.012 0.000 2.070 84 A HA 0.025 4.345 4.320 -0.000 0.000 0.220 84 A C 1.883 179.460 177.584 -0.011 0.000 1.159 84 A CA 1.663 53.694 52.037 -0.011 0.000 0.656 84 A CB -0.560 18.434 19.000 -0.010 0.000 0.800 84 A HN 0.371 nan 8.150 nan 0.000 0.453 85 G N -0.068 108.723 108.800 -0.014 0.000 2.155 85 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.257 85 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.257 85 G C 0.235 175.126 174.900 -0.015 0.000 0.983 85 G CA 1.142 46.233 45.100 -0.014 0.000 0.676 85 G HN 0.901 nan 8.290 nan 0.000 0.528 86 D N -0.981 119.410 120.400 -0.016 0.000 2.369 86 D HA 0.297 4.937 4.640 -0.000 0.000 0.211 86 D C 0.681 176.969 176.300 -0.020 0.000 1.077 86 D CA 0.068 54.059 54.000 -0.015 0.000 0.842 86 D CB 0.418 41.211 40.800 -0.012 0.000 0.947 86 D HN 0.282 nan 8.370 nan 0.000 0.509 87 N N -0.264 118.419 118.700 -0.028 0.000 2.823 87 N HA 0.281 5.021 4.740 -0.000 0.000 0.251 87 N C -1.536 173.943 175.510 -0.053 0.000 1.392 87 N CA -0.635 52.392 53.050 -0.038 0.000 0.864 87 N CB 1.521 39.983 38.487 -0.041 0.000 1.481 87 N HN -0.065 nan 8.380 nan 0.000 0.508 88 L N 0.821 122.003 121.223 -0.069 0.000 2.439 88 L HA 0.209 4.549 4.340 -0.000 0.000 0.269 88 L C 0.383 177.177 176.870 -0.128 0.000 1.179 88 L CA -0.122 54.666 54.840 -0.087 0.000 0.828 88 L CB 0.366 42.367 42.059 -0.096 0.000 1.106 88 L HN 0.467 nan 8.230 nan 0.000 0.467 89 D N 3.754 124.084 120.400 -0.117 0.000 2.412 89 D HA 0.211 4.851 4.640 -0.000 0.000 0.224 89 D C -1.812 174.374 176.300 -0.191 0.000 1.093 89 D CA -2.083 51.832 54.000 -0.142 0.000 0.850 89 D CB 1.846 42.600 40.800 -0.078 0.000 1.046 89 D HN 0.145 nan 8.370 nan 0.000 0.507 90 P HA -0.152 nan 4.420 nan 0.000 0.216 90 P C 0.812 178.031 177.300 -0.135 0.000 1.157 90 P CA 1.076 63.888 63.100 -0.479 0.000 0.880 90 P CB 0.375 31.316 31.700 -1.265 0.000 0.791 91 D N -0.690 119.663 120.400 -0.078 0.000 2.178 91 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 91 D C 1.753 178.127 176.300 0.124 0.000 0.980 91 D CA 1.100 55.135 54.000 0.058 0.000 0.842 91 D CB -0.216 40.590 40.800 0.010 0.000 0.948 91 D HN 0.312 nan 8.370 nan 0.000 0.472 92 K N 0.472 120.901 120.400 0.048 0.000 2.103 92 K HA -0.038 4.281 4.320 -0.000 0.000 0.204 92 K C 2.249 178.894 176.600 0.074 0.000 1.052 92 K CA 0.395 56.717 56.287 0.057 0.000 0.945 92 K CB 0.116 32.624 32.500 0.013 0.000 0.722 92 K HN -0.024 nan 8.250 nan 0.000 0.443 93 V N 0.193 120.141 119.914 0.055 0.000 2.358 93 V HA -0.226 3.894 4.120 -0.000 0.000 0.246 93 V C 1.902 178.061 176.094 0.108 0.000 1.047 93 V CA 1.563 63.894 62.300 0.053 0.000 1.035 93 V CB -0.493 31.338 31.823 0.013 0.000 0.658 93 V HN 0.452 nan 8.190 nan 0.000 0.452 94 W N 0.999 122.295 121.300 -0.008 0.000 2.333 94 W HA -0.231 4.429 4.660 -0.000 0.000 0.316 94 W C 2.543 179.078 176.519 0.026 0.000 1.215 94 W CA 2.461 59.819 57.345 0.022 0.000 1.278 94 W CB -0.421 29.065 29.460 0.044 0.000 1.154 94 W HN 0.187 nan 8.180 nan 0.000 0.486 95 A N 0.465 123.499 122.820 0.357 0.000 1.940 95 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 95 A C 2.039 179.645 177.584 0.037 0.000 1.176 95 A CA 2.671 54.834 52.037 0.211 0.000 0.631 95 A CB -1.559 17.567 19.000 0.209 0.000 0.814 95 A HN 0.432 nan 8.150 nan 0.000 0.446 96 A N 0.539 123.382 122.820 0.039 0.000 1.883 96 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 96 A C 2.268 179.849 177.584 -0.004 0.000 1.186 96 A CA 2.060 54.107 52.037 0.017 0.000 0.624 96 A CB -0.679 18.336 19.000 0.024 0.000 0.822 96 A HN 0.859 nan 8.150 nan 0.000 0.444 97 M N -3.129 116.445 119.600 -0.044 0.000 2.595 97 M HA 0.229 4.709 4.480 -0.000 0.000 0.248 97 M C 1.042 177.338 176.300 -0.006 0.000 1.119 97 M CA 0.999 56.309 55.300 0.016 0.000 1.079 97 M CB 0.014 32.628 32.600 0.022 0.000 1.472 97 M HN 0.117 nan 8.290 nan 0.000 0.501 98 M N 2.108 121.583 119.600 -0.208 0.000 2.383 98 M HA 0.383 4.863 4.480 -0.000 0.000 0.247 98 M C 0.558 176.821 176.300 -0.061 0.000 1.117 98 M CA -0.402 54.759 55.300 -0.232 0.000 0.995 98 M CB -0.571 31.652 32.600 -0.629 0.000 1.480 98 M HN 0.414 nan 8.290 nan 0.000 0.485 99 I N -0.388 120.174 120.570 -0.014 0.000 2.692 99 I HA 0.118 4.288 4.170 -0.000 0.000 0.284 99 I C 0.187 176.315 176.117 0.018 0.000 1.159 99 I CA -0.004 61.301 61.300 0.009 0.000 1.423 99 I CB 0.205 38.212 38.000 0.012 0.000 1.380 99 I HN 0.288 nan 8.210 nan 0.000 0.580 100 N N 2.166 120.877 118.700 0.018 0.000 2.776 100 N HA -0.166 4.574 4.740 -0.000 0.000 0.250 100 N C -0.805 174.721 175.510 0.026 0.000 1.112 100 N CA 0.925 53.984 53.050 0.016 0.000 0.733 100 N CB -0.995 37.494 38.487 0.003 0.000 1.097 100 N HN 0.720 nan 8.380 nan 0.000 0.558 101 E N 0.937 121.162 120.200 0.042 0.000 2.129 101 E HA 0.268 4.618 4.350 -0.000 0.000 0.268 101 E C 0.330 176.961 176.600 0.052 0.000 0.900 101 E CA -0.355 56.085 56.400 0.066 0.000 0.755 101 E CB 1.349 31.108 29.700 0.100 0.000 1.117 101 E HN 0.138 nan 8.360 nan 0.000 0.410 102 K N 3.260 123.686 120.400 0.042 0.000 2.258 102 K HA 0.228 4.548 4.320 -0.000 0.000 0.264 102 K C -1.821 174.795 176.600 0.026 0.000 1.007 102 K CA -1.268 55.037 56.287 0.029 0.000 0.941 102 K CB 0.185 32.694 32.500 0.015 0.000 0.966 102 K HN 0.309 nan 8.250 nan 0.000 0.480 103 P HA 0.019 nan 4.420 nan 0.000 0.271 103 P C 0.309 177.559 177.300 -0.083 0.000 1.233 103 P CA 0.044 63.156 63.100 0.021 0.000 0.789 103 P CB 0.379 32.106 31.700 0.044 0.000 0.951 104 G N -0.189 108.480 108.800 -0.219 0.000 2.750 104 G HA2 0.170 4.130 3.960 -0.000 0.000 0.228 104 G HA3 0.170 4.130 3.960 -0.000 0.000 0.228 104 G C 0.456 175.029 174.900 -0.544 0.000 1.367 104 G CA 0.314 45.183 45.100 -0.385 0.000 0.871 104 G HN 1.282 nan 8.290 nan 0.000 0.560 105 G N -1.513 107.104 108.800 -0.305 0.000 2.295 105 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.287 105 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.287 105 G C 0.272 175.116 174.900 -0.092 0.000 1.055 105 G CA 1.044 46.058 45.100 -0.142 0.000 0.922 105 G HN 1.657 nan 8.290 nan 0.000 0.503 106 H N 0.284 119.475 119.070 0.202 0.000 3.118 106 H HA 0.517 5.073 4.556 -0.000 0.000 0.266 106 H C 0.915 176.395 175.328 0.254 0.000 1.465 106 H CA 0.685 56.916 56.048 0.304 0.000 1.460 106 H CB 0.435 30.427 29.762 0.384 0.000 1.661 106 H HN 0.863 nan 8.280 nan 0.000 0.516 107 G N 0.772 109.693 108.800 0.202 0.000 2.691 107 G HA2 0.313 4.272 3.960 -0.000 0.000 0.298 107 G HA3 0.313 4.272 3.960 -0.000 0.000 0.298 107 G C -0.274 174.596 174.900 -0.050 0.000 1.471 107 G CA -0.449 44.686 45.100 0.060 0.000 0.912 107 G HN 0.261 nan 8.290 nan 0.000 0.553 108 E N -0.715 119.376 120.200 -0.182 0.000 4.030 108 E HA -0.316 4.034 4.350 -0.000 0.000 0.184 108 E C 2.172 178.714 176.600 -0.098 0.000 1.169 108 E CA 2.824 59.157 56.400 -0.112 0.000 2.421 108 E CB -0.991 28.696 29.700 -0.022 0.000 1.757 108 E HN 0.832 nan 8.360 nan 0.000 0.445 109 R N 1.111 121.605 120.500 -0.011 0.000 2.189 109 R HA -0.012 4.328 4.340 -0.000 0.000 0.223 109 R C 1.989 178.128 176.300 -0.269 0.000 1.092 109 R CA 2.046 58.189 56.100 0.071 0.000 0.989 109 R CB -0.477 30.005 30.300 0.303 0.000 0.876 109 R HN 0.358 nan 8.270 nan 0.000 0.457 110 S N 0.531 115.918 115.700 -0.522 0.000 2.423 110 S HA -0.038 4.432 4.470 -0.000 0.000 0.231 110 S C 1.962 176.169 174.600 -0.655 0.000 1.014 110 S CA 0.898 58.366 58.200 -1.219 0.000 0.965 110 S CB -0.147 62.404 63.200 -1.082 0.000 0.785 110 S HN 0.170 nan 8.310 nan 0.000 0.495 111 V N 2.008 121.664 119.914 -0.429 0.000 2.488 111 V HA 0.068 4.188 4.120 -0.000 0.000 0.246 111 V C 3.080 179.071 176.094 -0.171 0.000 1.046 111 V CA 1.277 63.408 62.300 -0.281 0.000 1.053 111 V CB -1.326 30.350 31.823 -0.244 0.000 0.679 111 V HN 0.631 nan 8.190 nan 0.000 0.458 112 A N 0.231 122.967 122.820 -0.140 0.000 1.858 112 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 112 A C 2.380 179.873 177.584 -0.152 0.000 1.190 112 A CA 2.124 54.132 52.037 -0.048 0.000 0.617 112 A CB -0.780 18.311 19.000 0.152 0.000 0.827 112 A HN 0.300 nan 8.150 nan 0.000 0.443 113 V N 0.111 119.798 119.914 -0.378 0.000 2.343 113 V HA -0.184 3.936 4.120 -0.000 0.000 0.247 113 V C 2.815 178.874 176.094 -0.059 0.000 1.051 113 V CA 1.951 64.041 62.300 -0.351 0.000 1.036 113 V CB -1.538 30.047 31.823 -0.397 0.000 0.654 113 V HN 0.631 nan 8.190 nan 0.000 0.451 114 G N -1.003 107.760 108.800 -0.061 0.000 2.440 114 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.218 114 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.218 114 G C 1.795 176.708 174.900 0.022 0.000 1.154 114 G CA 1.608 46.729 45.100 0.034 0.000 0.767 114 G HN 0.454 nan 8.290 nan 0.000 0.552 115 T N 0.116 114.657 114.554 -0.021 0.000 2.904 115 T HA 0.052 4.402 4.350 -0.000 0.000 0.267 115 T C 2.429 177.159 174.700 0.050 0.000 1.059 115 T CA 0.842 62.936 62.100 -0.009 0.000 1.137 115 T CB -0.207 68.661 68.868 -0.001 0.000 0.879 115 T HN 0.265 nan 8.240 nan 0.000 0.467 116 I N 1.275 121.878 120.570 0.055 0.000 2.252 116 I HA -0.098 4.072 4.170 -0.000 0.000 0.245 116 I C 2.570 178.762 176.117 0.125 0.000 1.102 116 I CA 1.571 62.919 61.300 0.081 0.000 1.385 116 I CB -0.396 37.638 38.000 0.056 0.000 1.064 116 I HN 0.384 nan 8.210 nan 0.000 0.414 117 D N 1.205 121.707 120.400 0.170 0.000 2.149 117 D HA -0.274 4.366 4.640 -0.000 0.000 0.198 117 D C 2.245 178.758 176.300 0.354 0.000 0.990 117 D CA 1.486 55.670 54.000 0.307 0.000 0.839 117 D CB -0.007 41.044 40.800 0.418 0.000 0.948 117 D HN 0.300 nan 8.370 nan 0.000 0.460 118 M N 0.475 120.207 119.600 0.219 0.000 2.080 118 M HA -0.198 4.282 4.480 -0.000 0.000 0.260 118 M C 2.284 178.727 176.300 0.238 0.000 1.068 118 M CA 2.072 57.482 55.300 0.183 0.000 1.109 118 M CB -0.111 32.512 32.600 0.037 0.000 1.342 118 M HN 0.088 nan 8.290 nan 0.000 0.405 119 A N -0.503 122.437 122.820 0.199 0.000 1.902 119 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 119 A C 2.036 179.698 177.584 0.130 0.000 1.181 119 A CA 1.808 53.952 52.037 0.178 0.000 0.623 119 A CB -1.119 17.959 19.000 0.130 0.000 0.818 119 A HN 0.437 nan 8.150 nan 0.000 0.443 120 V N -2.093 117.892 119.914 0.118 0.000 2.287 120 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 120 V C 2.277 178.372 176.094 0.002 0.000 1.053 120 V CA 2.008 64.323 62.300 0.024 0.000 1.027 120 V CB -1.054 30.755 31.823 -0.024 0.000 0.646 120 V HN 0.802 nan 8.190 nan 0.000 0.447 121 W N 0.268 121.599 121.300 0.051 0.000 2.363 121 W HA -0.143 4.517 4.660 -0.000 0.000 0.296 121 W C 2.354 178.887 176.519 0.023 0.000 1.212 121 W CA 1.567 58.934 57.345 0.037 0.000 1.260 121 W CB -0.472 29.010 29.460 0.036 0.000 1.131 121 W HN 0.319 nan 8.180 nan 0.000 0.530 122 D N -0.130 120.419 120.400 0.248 0.000 2.123 122 D HA -0.194 4.446 4.640 -0.000 0.000 0.196 122 D C 2.182 178.541 176.300 0.098 0.000 0.992 122 D CA 2.118 56.213 54.000 0.159 0.000 0.833 122 D CB -0.451 40.468 40.800 0.197 0.000 0.954 122 D HN -0.002 nan 8.370 nan 0.000 0.455 123 A N -0.087 122.769 122.820 0.060 0.000 1.858 123 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 123 A C 2.591 180.176 177.584 0.002 0.000 1.190 123 A CA 1.750 53.792 52.037 0.009 0.000 0.617 123 A CB -0.974 18.012 19.000 -0.023 0.000 0.827 123 A HN 0.193 nan 8.150 nan 0.000 0.443 124 V N 0.056 119.960 119.914 -0.016 0.000 2.282 124 V HA -0.320 3.799 4.120 -0.000 0.000 0.249 124 V C 3.063 179.163 176.094 0.010 0.000 1.057 124 V CA 2.211 64.486 62.300 -0.041 0.000 1.032 124 V CB -1.344 30.397 31.823 -0.137 0.000 0.645 124 V HN 0.635 nan 8.190 nan 0.000 0.447 125 A N -0.482 122.375 122.820 0.062 0.000 1.902 125 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 125 A C 2.294 179.889 177.584 0.019 0.000 1.181 125 A CA 2.011 54.081 52.037 0.054 0.000 0.623 125 A CB -0.436 18.607 19.000 0.072 0.000 0.818 125 A HN 0.567 nan 8.150 nan 0.000 0.443 126 K N -0.454 119.960 120.400 0.023 0.000 2.057 126 K HA -0.018 4.302 4.320 -0.000 0.000 0.207 126 K C 1.744 178.348 176.600 0.006 0.000 1.049 126 K CA 1.473 57.769 56.287 0.015 0.000 0.931 126 K CB -0.343 32.173 32.500 0.027 0.000 0.714 126 K HN 0.521 nan 8.250 nan 0.000 0.440 127 I N 0.838 121.409 120.570 0.001 0.000 2.361 127 I HA -0.230 3.940 4.170 -0.000 0.000 0.251 127 I C 2.139 178.253 176.117 -0.006 0.000 1.133 127 I CA 0.896 62.192 61.300 -0.005 0.000 1.413 127 I CB -0.193 37.798 38.000 -0.015 0.000 1.073 127 I HN 0.138 nan 8.210 nan 0.000 0.424 128 A N 0.218 123.035 122.820 -0.005 0.000 2.218 128 A HA 0.296 4.615 4.320 -0.000 0.000 0.209 128 A C 1.831 179.408 177.584 -0.011 0.000 1.168 128 A CA 0.687 52.720 52.037 -0.007 0.000 0.804 128 A CB -0.522 18.477 19.000 -0.002 0.000 0.834 128 A HN 0.523 nan 8.150 nan 0.000 0.482 129 G N -0.344 108.450 108.800 -0.011 0.000 2.198 129 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.260 129 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.260 129 G C 0.058 174.938 174.900 -0.034 0.000 1.025 129 G CA 0.896 45.986 45.100 -0.017 0.000 0.769 129 G HN 0.628 nan 8.290 nan 0.000 0.507 130 K N -0.476 119.897 120.400 -0.045 0.000 2.400 130 K HA 0.550 4.870 4.320 -0.000 0.000 0.246 130 K C -3.014 173.509 176.600 -0.128 0.000 0.995 130 K CA -2.381 53.852 56.287 -0.091 0.000 0.840 130 K CB 2.409 34.855 32.500 -0.090 0.000 1.293 130 K HN -0.099 nan 8.250 nan 0.000 0.445 131 P HA 0.024 nan 4.420 nan 0.000 0.276 131 P C 0.435 177.548 177.300 -0.312 0.000 1.230 131 P CA -0.389 62.521 63.100 -0.317 0.000 0.776 131 P CB 0.579 31.899 31.700 -0.632 0.000 0.888 132 L N 5.094 126.247 121.223 -0.115 0.000 2.021 132 L HA -0.220 4.120 4.340 -0.000 0.000 0.215 132 L C 1.838 178.696 176.870 -0.020 0.000 1.074 132 L CA 2.140 56.973 54.840 -0.012 0.000 0.760 132 L CB -1.596 40.492 42.059 0.047 0.000 0.889 132 L HN 0.444 nan 8.230 nan 0.000 0.433 133 F N -1.230 118.710 119.950 -0.016 0.000 2.216 133 F HA -0.087 4.440 4.527 -0.000 0.000 0.300 133 F C 2.215 178.016 175.800 0.001 0.000 1.085 133 F CA 0.922 58.907 58.000 -0.025 0.000 1.326 133 F CB -0.897 38.086 39.000 -0.028 0.000 1.027 133 F HN -0.061 nan 8.300 nan 0.000 0.497 134 R N 0.920 121.072 120.500 -0.580 0.000 2.062 134 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 134 R C 2.260 178.502 176.300 -0.096 0.000 1.128 134 R CA 1.220 57.129 56.100 -0.317 0.000 0.960 134 R CB -1.337 28.691 30.300 -0.452 0.000 0.855 134 R HN 0.407 nan 8.270 nan 0.000 0.432 135 L N 1.261 122.432 121.223 -0.086 0.000 2.079 135 L HA -0.105 4.234 4.340 -0.000 0.000 0.210 135 L C 2.147 179.077 176.870 0.101 0.000 1.081 135 L CA 1.479 56.334 54.840 0.025 0.000 0.752 135 L CB -0.540 41.555 42.059 0.060 0.000 0.896 135 L HN 0.103 nan 8.230 nan 0.000 0.433 136 L N -1.052 120.228 121.223 0.095 0.000 1.994 136 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 136 L C 2.639 179.600 176.870 0.152 0.000 1.071 136 L CA 1.330 56.241 54.840 0.119 0.000 0.745 136 L CB -0.720 41.339 42.059 -0.000 0.000 0.892 136 L HN 0.391 nan 8.230 nan 0.000 0.431 137 A N -0.339 122.541 122.820 0.100 0.000 1.892 137 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 137 A C 2.085 179.748 177.584 0.132 0.000 1.188 137 A CA 1.958 54.059 52.037 0.107 0.000 0.631 137 A CB -0.582 18.481 19.000 0.105 0.000 0.822 137 A HN 0.477 nan 8.150 nan 0.000 0.447 138 E N -0.642 119.619 120.200 0.101 0.000 2.033 138 E HA -0.238 4.112 4.350 -0.000 0.000 0.199 138 E C 2.295 178.956 176.600 0.102 0.000 1.011 138 E CA 1.486 57.936 56.400 0.084 0.000 0.815 138 E CB -0.212 29.521 29.700 0.056 0.000 0.755 138 E HN 0.557 nan 8.360 nan 0.000 0.451 139 R N -0.330 120.252 120.500 0.137 0.000 2.159 139 R HA -0.147 4.193 4.340 -0.000 0.000 0.237 139 R C 1.670 177.994 176.300 0.041 0.000 1.131 139 R CA 1.231 57.397 56.100 0.109 0.000 0.982 139 R CB -0.211 30.194 30.300 0.174 0.000 0.868 139 R HN 0.281 nan 8.270 nan 0.000 0.453 140 H N -1.388 117.711 119.070 0.048 0.000 2.551 140 H HA 0.220 4.776 4.556 -0.000 0.000 0.271 140 H C 0.784 176.132 175.328 0.034 0.000 0.984 140 H CA 0.552 56.624 56.048 0.039 0.000 1.164 140 H CB 0.881 30.668 29.762 0.040 0.000 1.437 140 H HN 0.356 nan 8.280 nan 0.000 0.550 141 G N 1.024 109.898 108.800 0.123 0.000 2.298 141 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.287 141 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.287 141 G C 0.076 175.027 174.900 0.086 0.000 1.075 141 G CA 0.513 45.661 45.100 0.080 0.000 0.960 141 G HN 0.555 nan 8.290 nan 0.000 0.502 142 V N -4.116 115.858 119.914 0.099 0.000 3.160 142 V HA 0.939 5.059 4.120 -0.000 0.000 0.310 142 V C -0.160 175.979 176.094 0.075 0.000 1.181 142 V CA -1.787 60.563 62.300 0.082 0.000 1.047 142 V CB 2.103 33.978 31.823 0.086 0.000 1.068 142 V HN 0.362 nan 8.190 nan 0.000 0.441 143 K N 2.200 122.640 120.400 0.066 0.000 2.266 143 K HA 0.759 5.079 4.320 -0.000 0.000 0.274 143 K C 0.210 176.858 176.600 0.080 0.000 1.090 143 K CA 0.427 56.755 56.287 0.067 0.000 0.925 143 K CB 0.299 32.832 32.500 0.054 0.000 1.225 143 K HN 1.307 nan 8.250 nan 0.000 0.458 144 A N 3.956 126.842 122.820 0.110 0.000 2.507 144 A HA 0.124 4.444 4.320 -0.000 0.000 0.235 144 A C -0.105 177.550 177.584 0.119 0.000 1.070 144 A CA -0.008 52.119 52.037 0.150 0.000 0.768 144 A CB 0.035 19.207 19.000 0.287 0.000 1.011 144 A HN 0.813 nan 8.150 nan 0.000 0.502 145 N N 1.302 120.044 118.700 0.070 0.000 2.461 145 N HA 0.392 5.132 4.740 -0.000 0.000 0.284 145 N C -2.555 172.906 175.510 -0.081 0.000 1.049 145 N CA -2.013 51.048 53.050 0.019 0.000 0.889 145 N CB 1.967 40.468 38.487 0.024 0.000 1.365 145 N HN 0.100 nan 8.380 nan 0.000 0.499 146 P HA 0.011 nan 4.420 nan 0.000 0.223 146 P C -0.089 177.099 177.300 -0.187 0.000 1.151 146 P CA 0.676 63.613 63.100 -0.273 0.000 0.787 146 P CB 0.319 31.941 31.700 -0.131 0.000 0.788 147 R N 0.597 121.049 120.500 -0.081 0.000 2.216 147 R HA 0.361 4.701 4.340 -0.000 0.000 0.332 147 R C -1.164 175.171 176.300 0.059 0.000 1.056 147 R CA -0.199 55.893 56.100 -0.013 0.000 0.901 147 R CB 0.255 30.554 30.300 -0.002 0.000 1.039 147 R HN -0.165 nan 8.270 nan 0.000 0.456 148 V N 6.286 126.237 119.914 0.062 0.000 2.588 148 V HA 0.271 4.391 4.120 -0.000 0.000 0.304 148 V C -0.462 175.652 176.094 0.033 0.000 1.042 148 V CA -0.922 61.420 62.300 0.069 0.000 0.877 148 V CB 1.455 33.260 31.823 -0.030 0.000 0.996 148 V HN 0.661 nan 8.190 nan 0.000 0.425 149 F N 6.745 126.609 119.950 -0.143 0.000 2.484 149 F HA 0.600 5.127 4.527 -0.000 0.000 0.360 149 F C 0.013 175.681 175.800 -0.220 0.000 1.101 149 F CA -0.000 57.701 58.000 -0.497 0.000 1.251 149 F CB 0.952 39.756 39.000 -0.328 0.000 1.132 149 F HN 0.401 nan 8.300 nan 0.000 0.570 150 V N 4.558 123.798 119.914 -1.124 0.000 2.841 150 V HA 0.611 4.731 4.120 -0.000 0.000 0.310 150 V C -1.556 174.060 176.094 -0.796 0.000 1.090 150 V CA -1.021 60.818 62.300 -0.769 0.000 0.930 150 V CB 1.097 32.773 31.823 -0.245 0.000 1.014 150 V HN 0.906 nan 8.190 nan 0.000 0.425 151 Y N 1.852 121.791 120.300 -0.601 0.000 2.536 151 Y HA 0.965 5.515 4.550 -0.000 0.000 0.347 151 Y C -0.079 175.530 175.900 -0.485 0.000 1.000 151 Y CA -1.055 56.776 58.100 -0.448 0.000 1.051 151 Y CB 1.786 39.959 38.460 -0.479 0.000 1.259 151 Y HN 1.060 nan 8.280 nan 0.000 0.468 152 A N 2.326 124.722 122.820 -0.706 0.000 2.289 152 A HA 0.780 5.099 4.320 -0.000 0.000 0.298 152 A C -0.440 176.719 177.584 -0.709 0.000 1.208 152 A CA -0.194 51.144 52.037 -1.165 0.000 0.845 152 A CB -0.462 17.460 19.000 -1.797 0.000 1.125 152 A HN 1.290 nan 8.150 nan 0.000 0.517 153 A N 2.427 124.906 122.820 -0.569 0.000 2.288 153 A HA 0.837 5.157 4.320 -0.000 0.000 0.320 153 A C 0.573 178.146 177.584 -0.019 0.000 1.217 153 A CA 0.266 52.224 52.037 -0.132 0.000 0.840 153 A CB 0.757 19.811 19.000 0.091 0.000 1.179 153 A HN 1.979 nan 8.150 nan 0.000 0.504 154 G N 0.479 109.272 108.800 -0.011 0.000 2.929 154 G HA2 0.544 4.504 3.960 -0.000 0.000 0.123 154 G HA3 0.544 4.504 3.960 -0.000 0.000 0.123 154 G C 0.667 175.548 174.900 -0.032 0.000 1.212 154 G CA 0.620 45.808 45.100 0.146 0.000 1.238 154 G HN 2.162 nan 8.290 nan 0.000 0.617 155 G N -0.480 108.360 108.800 0.067 0.000 2.305 155 G HA2 -0.233 3.726 3.960 -0.000 0.000 0.287 155 G HA3 -0.233 3.726 3.960 -0.000 0.000 0.287 155 G C 0.169 174.952 174.900 -0.196 0.000 1.036 155 G CA 0.848 45.909 45.100 -0.065 0.000 0.887 155 G HN 0.724 nan 8.290 nan 0.000 0.505 156 Y N -1.452 118.796 120.300 -0.085 0.000 2.299 156 Y HA 0.506 5.056 4.550 -0.000 0.000 0.335 156 Y C 1.055 176.911 175.900 -0.073 0.000 1.287 156 Y CA -0.352 57.708 58.100 -0.067 0.000 1.424 156 Y CB 0.503 38.966 38.460 0.004 0.000 1.326 156 Y HN 0.223 nan 8.280 nan 0.000 0.567 157 Y N 0.900 121.378 120.300 0.297 0.000 2.316 157 Y HA 0.255 4.805 4.550 -0.000 0.000 0.331 157 Y C -0.628 175.438 175.900 0.277 0.000 1.083 157 Y CA -0.335 57.900 58.100 0.224 0.000 1.206 157 Y CB 0.297 38.860 38.460 0.172 0.000 1.195 157 Y HN 0.417 nan 8.280 nan 0.000 0.497 158 Y N 5.124 125.556 120.300 0.221 0.000 2.477 158 Y HA 0.449 4.999 4.550 -0.000 0.000 0.347 158 Y C -2.458 173.507 175.900 0.109 0.000 0.981 158 Y CA -3.075 55.104 58.100 0.132 0.000 1.033 158 Y CB 1.978 40.480 38.460 0.070 0.000 1.245 158 Y HN 0.418 nan 8.280 nan 0.000 0.455 159 P HA 0.147 nan 4.420 nan 0.000 0.261 159 P C 0.487 177.824 177.300 0.062 0.000 1.203 159 P CA 1.527 64.573 63.100 -0.088 0.000 0.767 159 P CB 0.534 32.108 31.700 -0.210 0.000 0.785 160 G N 2.436 111.291 108.800 0.093 0.000 2.159 160 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.256 160 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.256 160 G C 0.160 175.141 174.900 0.135 0.000 0.977 160 G CA 0.066 45.229 45.100 0.105 0.000 0.652 160 G HN 0.709 nan 8.290 nan 0.000 0.531 161 K N 0.827 121.335 120.400 0.181 0.000 2.276 161 K HA 0.558 4.878 4.320 -0.000 0.000 0.285 161 K C 0.996 177.660 176.600 0.107 0.000 1.062 161 K CA 0.234 56.611 56.287 0.151 0.000 0.918 161 K CB 0.247 32.870 32.500 0.204 0.000 1.055 161 K HN 0.292 nan 8.250 nan 0.000 0.477 162 G N 2.668 111.508 108.800 0.066 0.000 2.705 162 G HA2 0.220 4.180 3.960 -0.000 0.000 0.299 162 G HA3 0.220 4.180 3.960 -0.000 0.000 0.299 162 G C 0.817 175.736 174.900 0.031 0.000 1.315 162 G CA -0.767 44.364 45.100 0.053 0.000 1.045 162 G HN 0.629 nan 8.290 nan 0.000 0.517 163 L N 0.365 121.603 121.223 0.025 0.000 2.079 163 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 163 L C 3.285 180.152 176.870 -0.005 0.000 1.081 163 L CA 1.882 56.728 54.840 0.009 0.000 0.752 163 L CB -0.650 41.414 42.059 0.009 0.000 0.896 163 L HN 0.676 nan 8.230 nan 0.000 0.433 164 S N 0.257 115.956 115.700 -0.003 0.000 2.365 164 S HA -0.290 4.180 4.470 -0.000 0.000 0.221 164 S C 1.949 176.533 174.600 -0.028 0.000 1.037 164 S CA 1.572 59.764 58.200 -0.013 0.000 1.060 164 S CB -0.636 62.559 63.200 -0.008 0.000 0.974 164 S HN 0.325 nan 8.310 nan 0.000 0.427 165 M N 1.046 120.630 119.600 -0.026 0.000 2.117 165 M HA 0.035 4.514 4.480 -0.000 0.000 0.262 165 M C 2.457 178.718 176.300 -0.064 0.000 1.065 165 M CA 1.340 56.611 55.300 -0.049 0.000 1.114 165 M CB -0.584 31.992 32.600 -0.039 0.000 1.361 165 M HN 0.319 nan 8.290 nan 0.000 0.408 166 L N 0.017 121.215 121.223 -0.042 0.000 1.990 166 L HA -0.303 4.037 4.340 -0.000 0.000 0.213 166 L C 2.806 179.638 176.870 -0.064 0.000 1.072 166 L CA 1.627 56.437 54.840 -0.049 0.000 0.755 166 L CB -0.362 41.676 42.059 -0.034 0.000 0.889 166 L HN 0.307 nan 8.230 nan 0.000 0.432 167 R N -0.509 119.959 120.500 -0.053 0.000 2.096 167 R HA -0.186 4.154 4.340 -0.000 0.000 0.240 167 R C 2.127 178.378 176.300 -0.082 0.000 1.139 167 R CA 1.560 57.627 56.100 -0.054 0.000 0.952 167 R CB -1.030 29.246 30.300 -0.039 0.000 0.854 167 R HN 0.557 nan 8.270 nan 0.000 0.436 168 G N 1.055 109.800 108.800 -0.092 0.000 2.459 168 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.217 168 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.217 168 G C 1.298 176.080 174.900 -0.197 0.000 1.183 168 G CA 1.003 46.031 45.100 -0.120 0.000 0.776 168 G HN 0.483 nan 8.290 nan 0.000 0.552 169 E N -0.405 119.655 120.200 -0.233 0.000 2.049 169 E HA -0.220 4.130 4.350 -0.000 0.000 0.198 169 E C 2.577 178.805 176.600 -0.620 0.000 1.007 169 E CA 1.501 57.652 56.400 -0.415 0.000 0.809 169 E CB -0.175 29.360 29.700 -0.274 0.000 0.749 169 E HN 0.280 nan 8.360 nan 0.000 0.450 170 M N 0.438 119.874 119.600 -0.274 0.000 2.065 170 M HA -0.147 4.333 4.480 -0.000 0.000 0.259 170 M C 2.446 178.685 176.300 -0.103 0.000 1.069 170 M CA 1.500 56.748 55.300 -0.087 0.000 1.110 170 M CB -1.271 31.331 32.600 0.004 0.000 1.328 170 M HN 0.071 nan 8.290 nan 0.000 0.405 171 R N 0.746 121.179 120.500 -0.112 0.000 2.105 171 R HA -0.086 4.254 4.340 -0.000 0.000 0.239 171 R C 2.171 178.415 176.300 -0.093 0.000 1.135 171 R CA 2.091 58.148 56.100 -0.072 0.000 0.967 171 R CB -1.440 28.820 30.300 -0.067 0.000 0.861 171 R HN 0.439 nan 8.270 nan 0.000 0.442 172 G N -0.911 107.762 108.800 -0.212 0.000 2.442 172 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 172 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 172 G C 0.987 175.819 174.900 -0.115 0.000 1.141 172 G CA 1.064 46.033 45.100 -0.218 0.000 0.763 172 G HN 0.375 nan 8.290 nan 0.000 0.554 173 Y N 0.131 120.423 120.300 -0.012 0.000 2.163 173 Y HA 0.060 4.610 4.550 -0.000 0.000 0.288 173 Y C 2.728 178.711 175.900 0.138 0.000 1.136 173 Y CA 0.230 58.339 58.100 0.015 0.000 1.147 173 Y CB -0.943 37.433 38.460 -0.140 0.000 0.987 173 Y HN 0.046 nan 8.280 nan 0.000 0.509 174 L N 0.150 121.499 121.223 0.210 0.000 2.079 174 L HA -0.218 4.121 4.340 -0.000 0.000 0.210 174 L C 1.881 178.815 176.870 0.106 0.000 1.081 174 L CA 1.716 56.644 54.840 0.146 0.000 0.752 174 L CB -0.886 41.218 42.059 0.075 0.000 0.896 174 L HN 0.143 nan 8.230 nan 0.000 0.433 175 D N -0.617 119.828 120.400 0.075 0.000 2.218 175 D HA -0.159 4.481 4.640 -0.000 0.000 0.204 175 D C 2.136 178.472 176.300 0.060 0.000 0.976 175 D CA 0.943 54.969 54.000 0.044 0.000 0.853 175 D CB -0.071 40.738 40.800 0.015 0.000 0.939 175 D HN 0.263 nan 8.370 nan 0.000 0.481 176 R N -0.828 119.749 120.500 0.127 0.000 2.310 176 R HA 0.192 4.532 4.340 -0.000 0.000 0.202 176 R C 0.956 177.252 176.300 -0.007 0.000 0.933 176 R CA 0.490 56.660 56.100 0.117 0.000 1.054 176 R CB 0.489 30.941 30.300 0.254 0.000 0.985 176 R HN 0.187 nan 8.270 nan 0.000 0.489 177 G N -0.659 108.135 108.800 -0.009 0.000 2.163 177 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.213 177 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.213 177 G C -0.390 174.386 174.900 -0.206 0.000 0.991 177 G CA -0.581 44.437 45.100 -0.137 0.000 0.653 177 G HN 0.223 nan 8.290 nan 0.000 0.518 178 Y N 0.972 121.258 120.300 -0.023 0.000 2.320 178 Y HA 0.468 5.018 4.550 -0.000 0.000 0.324 178 Y C 1.423 177.298 175.900 -0.040 0.000 1.190 178 Y CA 0.073 58.137 58.100 -0.059 0.000 1.215 178 Y CB 0.990 39.406 38.460 -0.073 0.000 1.221 178 Y HN 0.284 nan 8.280 nan 0.000 0.486 179 N N -0.453 118.309 118.700 0.105 0.000 2.241 179 N HA 0.307 5.047 4.740 -0.000 0.000 0.238 179 N C -1.465 174.013 175.510 -0.053 0.000 1.244 179 N CA -0.003 53.071 53.050 0.039 0.000 0.880 179 N CB 0.843 39.359 38.487 0.048 0.000 1.179 179 N HN 0.238 nan 8.380 nan 0.000 0.513 180 V N 1.616 121.484 119.914 -0.076 0.000 2.624 180 V HA 0.284 4.404 4.120 -0.000 0.000 0.294 180 V C -0.555 175.417 176.094 -0.203 0.000 1.077 180 V CA -0.856 61.285 62.300 -0.266 0.000 0.905 180 V CB 1.777 33.355 31.823 -0.408 0.000 1.025 180 V HN 0.164 nan 8.190 nan 0.000 0.440 181 V N 1.887 121.675 119.914 -0.210 0.000 2.628 181 V HA 0.751 4.870 4.120 -0.000 0.000 0.306 181 V C -0.508 175.467 176.094 -0.199 0.000 1.045 181 V CA -0.960 61.233 62.300 -0.178 0.000 0.905 181 V CB 1.917 33.701 31.823 -0.065 0.000 0.997 181 V HN 0.814 nan 8.190 nan 0.000 0.436 182 K N 4.771 125.085 120.400 -0.144 0.000 2.292 182 K HA 0.772 5.092 4.320 -0.000 0.000 0.257 182 K C -0.610 175.943 176.600 -0.077 0.000 0.940 182 K CA -0.789 55.424 56.287 -0.124 0.000 0.811 182 K CB 1.821 34.313 32.500 -0.013 0.000 1.120 182 K HN 1.025 nan 8.250 nan 0.000 0.428 183 M N 1.212 120.764 119.600 -0.081 0.000 2.664 183 M HA 0.554 5.034 4.480 -0.000 0.000 0.314 183 M C -1.022 175.202 176.300 -0.127 0.000 1.200 183 M CA -1.010 54.224 55.300 -0.111 0.000 0.916 183 M CB 1.797 34.340 32.600 -0.094 0.000 1.717 183 M HN 0.146 nan 8.290 nan 0.000 0.470 184 K N 2.120 122.377 120.400 -0.239 0.000 2.143 184 K HA 0.738 5.058 4.320 -0.000 0.000 0.272 184 K C -0.720 175.814 176.600 -0.111 0.000 1.001 184 K CA -0.330 55.833 56.287 -0.206 0.000 0.915 184 K CB 1.032 33.324 32.500 -0.347 0.000 1.047 184 K HN 0.756 nan 8.250 nan 0.000 0.458 185 I N -2.702 117.921 120.570 0.089 0.000 3.343 185 I HA 0.719 4.889 4.170 -0.000 0.000 0.315 185 I C 0.680 176.992 176.117 0.326 0.000 1.153 185 I CA -0.879 60.581 61.300 0.266 0.000 0.952 185 I CB 1.954 40.120 38.000 0.277 0.000 1.287 185 I HN 0.604 nan 8.210 nan 0.000 0.472 186 G N 0.706 109.749 108.800 0.405 0.000 2.184 186 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.264 186 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.264 186 G C 0.790 175.838 174.900 0.247 0.000 0.975 186 G CA 0.348 45.670 45.100 0.371 0.000 0.642 186 G HN 1.452 nan 8.290 nan 0.000 0.536 187 G N -0.548 108.346 108.800 0.157 0.000 3.434 187 G HA2 0.757 4.717 3.960 -0.000 0.000 0.258 187 G HA3 0.757 4.717 3.960 -0.000 0.000 0.258 187 G C 0.272 174.813 174.900 -0.597 0.000 1.128 187 G CA 1.416 46.290 45.100 -0.377 0.000 0.792 187 G HN 1.781 nan 8.290 nan 0.000 0.539 188 A N 0.143 122.890 122.820 -0.121 0.000 2.608 188 A HA 0.780 5.100 4.320 -0.000 0.000 0.292 188 A C -2.923 174.750 177.584 0.149 0.000 1.066 188 A CA -1.150 50.881 52.037 -0.010 0.000 0.676 188 A CB 1.187 20.232 19.000 0.075 0.000 1.277 188 A HN -0.013 nan 8.150 nan 0.000 0.413 189 P HA 0.023 nan 4.420 nan 0.000 0.266 189 P C 0.977 178.342 177.300 0.108 0.000 1.193 189 P CA 0.089 63.247 63.100 0.097 0.000 0.770 189 P CB 0.582 32.309 31.700 0.046 0.000 0.836 190 I N 1.043 121.625 120.570 0.020 0.000 2.315 190 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 190 I C 1.857 177.892 176.117 -0.136 0.000 1.125 190 I CA 1.662 62.835 61.300 -0.212 0.000 1.392 190 I CB 0.064 37.773 38.000 -0.485 0.000 1.065 190 I HN 0.273 nan 8.210 nan 0.000 0.424 191 E N 0.217 120.383 120.200 -0.055 0.000 2.112 191 E HA -0.228 4.122 4.350 -0.000 0.000 0.190 191 E C 1.910 178.520 176.600 0.016 0.000 0.979 191 E CA 0.879 57.264 56.400 -0.025 0.000 0.814 191 E CB -0.184 29.507 29.700 -0.015 0.000 0.762 191 E HN 0.603 nan 8.360 nan 0.000 0.460 192 E N 0.681 120.909 120.200 0.046 0.000 2.150 192 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 192 E C 1.188 177.852 176.600 0.107 0.000 0.985 192 E CA 0.897 57.343 56.400 0.077 0.000 0.814 192 E CB 0.219 29.978 29.700 0.098 0.000 0.752 192 E HN 0.054 nan 8.360 nan 0.000 0.466 193 D N -0.011 120.471 120.400 0.136 0.000 2.149 193 D HA -0.121 4.519 4.640 -0.000 0.000 0.201 193 D C 1.908 178.251 176.300 0.072 0.000 0.972 193 D CA 0.513 54.621 54.000 0.178 0.000 0.835 193 D CB -0.149 40.856 40.800 0.341 0.000 0.966 193 D HN 0.128 nan 8.370 nan 0.000 0.476 194 R N 0.188 120.698 120.500 0.017 0.000 2.083 194 R HA -0.133 4.207 4.340 -0.000 0.000 0.237 194 R C 2.050 178.326 176.300 -0.040 0.000 1.137 194 R CA 1.121 57.207 56.100 -0.023 0.000 0.951 194 R CB -0.057 30.248 30.300 0.008 0.000 0.851 194 R HN 0.058 nan 8.270 nan 0.000 0.434 195 M N 0.500 120.099 119.600 -0.000 0.000 2.065 195 M HA -0.180 4.300 4.480 -0.000 0.000 0.259 195 M C 2.220 178.510 176.300 -0.016 0.000 1.069 195 M CA 1.720 57.020 55.300 -0.000 0.000 1.110 195 M CB -1.154 31.459 32.600 0.022 0.000 1.328 195 M HN 0.164 nan 8.290 nan 0.000 0.405 196 R N -0.003 120.500 120.500 0.005 0.000 2.117 196 R HA -0.120 4.220 4.340 -0.000 0.000 0.243 196 R C 2.214 178.482 176.300 -0.053 0.000 1.143 196 R CA 1.374 57.470 56.100 -0.007 0.000 0.968 196 R CB -0.521 29.792 30.300 0.022 0.000 0.863 196 R HN 0.387 nan 8.270 nan 0.000 0.444 197 I N 0.397 120.912 120.570 -0.091 0.000 2.286 197 I HA -0.193 3.977 4.170 -0.000 0.000 0.245 197 I C 1.978 177.963 176.117 -0.219 0.000 1.104 197 I CA 1.197 62.393 61.300 -0.174 0.000 1.397 197 I CB -0.279 37.559 38.000 -0.270 0.000 1.072 197 I HN 0.192 nan 8.210 nan 0.000 0.417 198 E N 1.017 121.087 120.200 -0.217 0.000 2.265 198 E HA -0.188 4.162 4.350 -0.000 0.000 0.196 198 E C 2.221 178.783 176.600 -0.064 0.000 0.996 198 E CA 1.077 57.392 56.400 -0.143 0.000 0.832 198 E CB -0.031 29.636 29.700 -0.055 0.000 0.756 198 E HN 0.516 nan 8.360 nan 0.000 0.491 199 A N 0.733 123.520 122.820 -0.056 0.000 1.843 199 A HA -0.098 4.222 4.320 -0.000 0.000 0.213 199 A C 2.454 180.017 177.584 -0.035 0.000 1.202 199 A CA 0.868 52.886 52.037 -0.032 0.000 0.607 199 A CB -0.604 18.382 19.000 -0.024 0.000 0.847 199 A HN 0.106 nan 8.150 nan 0.000 0.445 200 V N -0.108 119.779 119.914 -0.046 0.000 2.490 200 V HA -0.209 3.911 4.120 -0.000 0.000 0.250 200 V C 2.473 178.547 176.094 -0.034 0.000 1.061 200 V CA 1.714 63.991 62.300 -0.039 0.000 1.064 200 V CB -0.807 30.989 31.823 -0.044 0.000 0.670 200 V HN 0.460 nan 8.190 nan 0.000 0.461 201 L N 0.057 121.251 121.223 -0.048 0.000 2.093 201 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 201 L C 2.431 179.300 176.870 -0.002 0.000 1.085 201 L CA 2.042 56.865 54.840 -0.028 0.000 0.755 201 L CB -0.688 41.339 42.059 -0.052 0.000 0.904 201 L HN 0.456 nan 8.230 nan 0.000 0.435 202 E N -1.134 119.064 120.200 -0.004 0.000 2.158 202 E HA -0.233 4.117 4.350 -0.000 0.000 0.191 202 E C 1.981 178.582 176.600 0.002 0.000 0.982 202 E CA 0.620 57.024 56.400 0.007 0.000 0.823 202 E CB 0.166 29.871 29.700 0.007 0.000 0.766 202 E HN 0.403 nan 8.360 nan 0.000 0.468 203 E N 1.132 121.328 120.200 -0.006 0.000 2.077 203 E HA -0.188 4.161 4.350 -0.000 0.000 0.193 203 E C 2.030 178.628 176.600 -0.003 0.000 0.989 203 E CA 1.870 58.264 56.400 -0.009 0.000 0.800 203 E CB -0.370 29.320 29.700 -0.017 0.000 0.746 203 E HN 0.589 nan 8.360 nan 0.000 0.452 204 I N -3.403 117.166 120.570 -0.001 0.000 3.059 204 I HA 0.265 4.435 4.170 -0.000 0.000 0.270 204 I C 1.683 177.805 176.117 0.010 0.000 1.238 204 I CA 0.592 61.895 61.300 0.005 0.000 1.478 204 I CB -0.651 37.351 38.000 0.003 0.000 1.097 204 I HN 0.199 nan 8.210 nan 0.000 0.455 205 G N 2.969 111.776 108.800 0.012 0.000 2.690 205 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.334 205 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.334 205 G C 0.758 175.671 174.900 0.022 0.000 1.250 205 G CA 1.012 46.122 45.100 0.018 0.000 0.994 205 G HN 0.546 nan 8.290 nan 0.000 0.549 206 K N 0.943 121.355 120.400 0.020 0.000 2.399 206 K HA 0.220 4.540 4.320 -0.000 0.000 0.204 206 K C 0.603 177.215 176.600 0.020 0.000 1.023 206 K CA 0.264 56.565 56.287 0.023 0.000 1.127 206 K CB 0.557 33.071 32.500 0.023 0.000 0.856 206 K HN 0.368 nan 8.250 nan 0.000 0.514 207 D N 0.755 121.165 120.400 0.017 0.000 2.350 207 D HA 0.093 4.733 4.640 -0.000 0.000 0.213 207 D C 0.212 176.521 176.300 0.015 0.000 1.031 207 D CA 0.336 54.346 54.000 0.017 0.000 0.861 207 D CB 0.808 41.618 40.800 0.017 0.000 0.926 207 D HN 0.192 nan 8.370 nan 0.000 0.520 208 A N 0.054 122.878 122.820 0.006 0.000 2.601 208 A HA 0.515 4.835 4.320 -0.000 0.000 0.291 208 A C -1.394 176.171 177.584 -0.032 0.000 1.075 208 A CA -0.716 51.311 52.037 -0.016 0.000 0.671 208 A CB 1.515 20.510 19.000 -0.008 0.000 1.277 208 A HN -0.096 nan 8.150 nan 0.000 0.417 209 Q N -0.368 119.376 119.800 -0.094 0.000 2.301 209 Q HA 0.646 4.986 4.340 -0.000 0.000 0.267 209 Q C -1.405 174.515 176.000 -0.132 0.000 1.035 209 Q CA -0.868 54.885 55.803 -0.083 0.000 0.856 209 Q CB 2.598 31.281 28.738 -0.092 0.000 1.337 209 Q HN 0.654 nan 8.270 nan 0.000 0.450 210 L N 1.175 122.367 121.223 -0.052 0.000 2.317 210 L HA 0.794 5.134 4.340 -0.000 0.000 0.281 210 L C -1.492 175.327 176.870 -0.085 0.000 1.024 210 L CA -0.229 54.562 54.840 -0.083 0.000 0.810 210 L CB 1.637 43.671 42.059 -0.042 0.000 1.240 210 L HN 0.704 nan 8.230 nan 0.000 0.427 211 A N 4.622 127.312 122.820 -0.217 0.000 2.355 211 A HA 0.755 5.075 4.320 -0.000 0.000 0.317 211 A C -1.041 176.476 177.584 -0.112 0.000 1.094 211 A CA -0.338 51.511 52.037 -0.313 0.000 0.764 211 A CB 1.508 19.880 19.000 -1.047 0.000 1.230 211 A HN 1.019 nan 8.150 nan 0.000 0.448 212 V N -0.371 119.588 119.914 0.076 0.000 2.581 212 V HA 0.804 4.924 4.120 -0.000 0.000 0.303 212 V C -0.940 175.308 176.094 0.257 0.000 1.041 212 V CA -0.688 61.694 62.300 0.136 0.000 0.907 212 V CB 1.799 33.704 31.823 0.137 0.000 0.994 212 V HN 0.789 nan 8.190 nan 0.000 0.442 213 D N 2.909 123.410 120.400 0.168 0.000 2.620 213 D HA 0.664 5.304 4.640 -0.000 0.000 0.252 213 D C 0.398 176.721 176.300 0.038 0.000 1.207 213 D CA 0.003 54.094 54.000 0.151 0.000 0.884 213 D CB 2.067 42.956 40.800 0.149 0.000 1.262 213 D HN 0.844 nan 8.370 nan 0.000 0.552 214 A N 3.767 126.546 122.820 -0.068 0.000 2.251 214 A HA 0.091 4.411 4.320 -0.000 0.000 0.209 214 A C 0.951 178.357 177.584 -0.297 0.000 1.187 214 A CA -0.091 51.729 52.037 -0.362 0.000 0.823 214 A CB -0.380 18.049 19.000 -0.952 0.000 0.846 214 A HN 0.748 nan 8.150 nan 0.000 0.486 215 N N -0.989 117.636 118.700 -0.125 0.000 2.696 215 N HA -0.224 4.516 4.740 -0.000 0.000 0.249 215 N C 0.845 176.281 175.510 -0.123 0.000 1.090 215 N CA 1.228 54.239 53.050 -0.065 0.000 0.716 215 N CB -1.490 37.033 38.487 0.061 0.000 1.020 215 N HN 1.314 nan 8.380 nan 0.000 0.548 216 G N -0.099 108.581 108.800 -0.200 0.000 2.225 216 G HA2 -0.384 3.575 3.960 -0.000 0.000 0.267 216 G HA3 -0.384 3.575 3.960 -0.000 0.000 0.267 216 G C 0.860 175.752 174.900 -0.013 0.000 1.024 216 G CA 1.067 46.068 45.100 -0.166 0.000 0.784 216 G HN 0.570 nan 8.290 nan 0.000 0.507 217 R N -0.790 119.670 120.500 -0.066 0.000 2.173 217 R HA 0.305 4.644 4.340 -0.000 0.000 0.208 217 R C 1.002 177.394 176.300 0.152 0.000 1.035 217 R CA 0.237 56.400 56.100 0.105 0.000 1.004 217 R CB -0.162 30.163 30.300 0.041 0.000 0.917 217 R HN 0.263 nan 8.270 nan 0.000 0.462 218 F N 1.573 121.535 119.950 0.019 0.000 2.418 218 F HA 0.220 4.747 4.527 -0.000 0.000 0.341 218 F C 0.758 176.565 175.800 0.012 0.000 1.120 218 F CA -1.657 56.343 58.000 0.000 0.000 1.232 218 F CB -0.102 38.885 39.000 -0.021 0.000 1.175 218 F HN 0.105 nan 8.300 nan 0.000 0.569 219 N N 1.114 119.948 118.700 0.222 0.000 2.448 219 N HA 0.266 5.006 4.740 -0.000 0.000 0.274 219 N C 0.740 176.314 175.510 0.107 0.000 1.239 219 N CA -0.700 52.422 53.050 0.120 0.000 0.982 219 N CB 0.130 38.661 38.487 0.074 0.000 1.199 219 N HN 0.444 nan 8.380 nan 0.000 0.576 220 L N -0.199 121.066 121.223 0.070 0.000 1.990 220 L HA -0.140 4.200 4.340 -0.000 0.000 0.213 220 L C 1.851 178.735 176.870 0.024 0.000 1.072 220 L CA 1.945 56.821 54.840 0.060 0.000 0.755 220 L CB -0.970 41.121 42.059 0.054 0.000 0.889 220 L HN 0.705 nan 8.230 nan 0.000 0.432 221 E N -1.319 118.881 120.200 0.000 0.000 2.051 221 E HA -0.208 4.142 4.350 -0.000 0.000 0.192 221 E C 1.945 178.514 176.600 -0.053 0.000 0.991 221 E CA 1.841 58.215 56.400 -0.042 0.000 0.799 221 E CB -0.248 29.432 29.700 -0.033 0.000 0.748 221 E HN 0.569 nan 8.360 nan 0.000 0.449 222 T N 0.155 114.683 114.554 -0.044 0.000 2.746 222 T HA -0.128 4.222 4.350 -0.000 0.000 0.267 222 T C 1.900 176.509 174.700 -0.152 0.000 1.039 222 T CA 1.188 63.207 62.100 -0.134 0.000 1.142 222 T CB -0.560 68.176 68.868 -0.220 0.000 0.866 222 T HN 0.369 nan 8.240 nan 0.000 0.444 223 G N 1.243 110.057 108.800 0.024 0.000 2.442 223 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.219 223 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.219 223 G C 1.518 176.544 174.900 0.210 0.000 1.141 223 G CA 0.489 45.733 45.100 0.241 0.000 0.763 223 G HN 0.494 nan 8.290 nan 0.000 0.554 224 I N 1.099 121.692 120.570 0.038 0.000 2.353 224 I HA -0.094 4.075 4.170 -0.000 0.000 0.248 224 I C 3.274 179.356 176.117 -0.057 0.000 1.119 224 I CA 0.751 61.990 61.300 -0.102 0.000 1.417 224 I CB -0.219 37.519 38.000 -0.436 0.000 1.078 224 I HN 0.246 nan 8.210 nan 0.000 0.421 225 A N 0.491 123.280 122.820 -0.052 0.000 1.865 225 A HA -0.263 4.057 4.320 -0.000 0.000 0.217 225 A C 2.180 179.748 177.584 -0.027 0.000 1.191 225 A CA 1.621 53.621 52.037 -0.063 0.000 0.623 225 A CB -1.175 17.771 19.000 -0.090 0.000 0.826 225 A HN 0.395 nan 8.150 nan 0.000 0.444 226 Y N -0.105 120.134 120.300 -0.102 0.000 2.274 226 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 226 Y C 2.849 178.732 175.900 -0.029 0.000 1.145 226 Y CA 0.973 59.036 58.100 -0.062 0.000 1.203 226 Y CB -0.221 38.218 38.460 -0.035 0.000 0.984 226 Y HN 0.369 nan 8.280 nan 0.000 0.533 227 A N 0.218 123.174 122.820 0.226 0.000 1.877 227 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 227 A C 2.133 179.891 177.584 0.291 0.000 1.186 227 A CA 1.836 54.048 52.037 0.292 0.000 0.620 227 A CB -0.474 18.790 19.000 0.440 0.000 0.822 227 A HN 0.385 nan 8.150 nan 0.000 0.443 228 K N -1.155 119.348 120.400 0.173 0.000 2.147 228 K HA -0.103 4.216 4.320 -0.000 0.000 0.205 228 K C 2.138 178.785 176.600 0.079 0.000 1.049 228 K CA 1.435 57.794 56.287 0.121 0.000 0.936 228 K CB -0.208 32.323 32.500 0.052 0.000 0.722 228 K HN 0.519 nan 8.250 nan 0.000 0.446 229 M N 0.540 120.172 119.600 0.054 0.000 2.160 229 M HA -0.073 4.407 4.480 -0.000 0.000 0.264 229 M C 1.718 178.126 176.300 0.180 0.000 1.073 229 M CA 1.433 56.766 55.300 0.055 0.000 1.142 229 M CB -0.183 32.389 32.600 -0.046 0.000 1.358 229 M HN 0.057 nan 8.290 nan 0.000 0.422 230 L N 1.346 122.686 121.223 0.196 0.000 2.093 230 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 230 L C 2.642 179.733 176.870 0.368 0.000 1.085 230 L CA 1.761 56.780 54.840 0.298 0.000 0.755 230 L CB -1.173 40.918 42.059 0.053 0.000 0.904 230 L HN 0.451 nan 8.230 nan 0.000 0.435 231 R N -1.104 119.581 120.500 0.308 0.000 2.293 231 R HA -0.116 4.224 4.340 -0.000 0.000 0.219 231 R C 0.899 177.191 176.300 -0.013 0.000 1.091 231 R CA 1.304 57.470 56.100 0.110 0.000 1.004 231 R CB -0.581 29.749 30.300 0.050 0.000 0.865 231 R HN 0.283 nan 8.270 nan 0.000 0.469 232 D N -0.072 120.266 120.400 -0.103 0.000 2.355 232 D HA -0.001 4.639 4.640 -0.000 0.000 0.218 232 D C -0.362 175.681 176.300 -0.428 0.000 1.004 232 D CA 0.745 54.558 54.000 -0.313 0.000 0.880 232 D CB 0.079 40.596 40.800 -0.471 0.000 0.911 232 D HN 0.223 nan 8.370 nan 0.000 0.528 233 Y N 0.184 120.512 120.300 0.046 0.000 2.446 233 Y HA 0.310 4.860 4.550 -0.000 0.000 0.338 233 Y C -1.717 174.219 175.900 0.060 0.000 1.055 233 Y CA -2.671 55.459 58.100 0.050 0.000 1.101 233 Y CB 1.061 39.555 38.460 0.058 0.000 1.221 233 Y HN -0.222 nan 8.280 nan 0.000 0.460 234 P HA 0.080 nan 4.420 nan 0.000 0.226 234 P C -0.800 176.610 177.300 0.184 0.000 1.783 234 P CA 0.036 63.228 63.100 0.153 0.000 0.980 234 P CB -0.261 31.511 31.700 0.120 0.000 1.967 235 L N 0.616 121.972 121.223 0.221 0.000 2.452 235 L HA 0.136 4.476 4.340 -0.000 0.000 0.267 235 L C 1.788 178.828 176.870 0.282 0.000 1.188 235 L CA -0.003 54.980 54.840 0.237 0.000 0.821 235 L CB -0.789 41.439 42.059 0.282 0.000 1.102 235 L HN 0.057 nan 8.230 nan 0.000 0.470 236 F N 1.910 121.897 119.950 0.062 0.000 2.163 236 F HA 0.015 4.542 4.527 -0.000 0.000 0.297 236 F C 0.166 176.159 175.800 0.320 0.000 1.094 236 F CA 0.715 58.753 58.000 0.064 0.000 1.290 236 F CB 0.261 39.131 39.000 -0.216 0.000 1.017 236 F HN 0.558 nan 8.300 nan 0.000 0.483 237 W N -1.708 119.749 121.300 0.263 0.000 3.161 237 W HA 0.340 5.000 4.660 -0.000 0.000 0.314 237 W C -2.460 174.248 176.519 0.315 0.000 1.245 237 W CA -2.230 55.272 57.345 0.262 0.000 1.191 237 W CB -0.513 29.061 29.460 0.190 0.000 1.392 237 W HN -0.135 nan 8.180 nan 0.000 0.568 238 Y N 3.435 124.053 120.300 0.529 0.000 2.402 238 Y HA 0.512 5.062 4.550 -0.000 0.000 0.332 238 Y C -0.288 175.720 175.900 0.181 0.000 0.960 238 Y CA -1.962 56.276 58.100 0.229 0.000 1.228 238 Y CB 0.770 39.081 38.460 -0.249 0.000 1.120 238 Y HN 0.670 nan 8.280 nan 0.000 0.491 239 E N 4.253 124.680 120.200 0.378 0.000 2.231 239 E HA 0.187 4.537 4.350 -0.000 0.000 0.277 239 E C -0.490 176.050 176.600 -0.101 0.000 0.999 239 E CA -0.507 55.931 56.400 0.062 0.000 0.827 239 E CB 0.711 30.547 29.700 0.226 0.000 1.101 239 E HN 0.738 nan 8.360 nan 0.000 0.393 240 E N 2.629 122.719 120.200 -0.184 0.000 2.173 240 E HA -0.239 4.110 4.350 -0.000 0.000 0.160 240 E C 0.266 176.695 176.600 -0.285 0.000 1.581 240 E CA 0.113 56.388 56.400 -0.208 0.000 0.618 240 E CB -0.602 29.005 29.700 -0.155 0.000 1.049 240 E HN 0.498 nan 8.360 nan 0.000 0.311 241 V N 1.586 121.274 119.914 -0.377 0.000 2.237 241 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 241 V C 1.557 177.519 176.094 -0.220 0.000 1.046 241 V CA 2.183 64.247 62.300 -0.393 0.000 1.007 241 V CB -0.472 31.084 31.823 -0.444 0.000 0.638 241 V HN 0.598 nan 8.190 nan 0.000 0.445 242 G N -1.295 107.427 108.800 -0.130 0.000 2.887 242 G HA2 0.318 4.278 3.960 -0.000 0.000 0.277 242 G HA3 0.318 4.278 3.960 -0.000 0.000 0.277 242 G C -1.088 173.760 174.900 -0.088 0.000 1.346 242 G CA -0.313 44.755 45.100 -0.053 0.000 1.058 242 G HN 0.240 nan 8.290 nan 0.000 0.535 243 D N -0.134 120.233 120.400 -0.055 0.000 2.506 243 D HA 0.012 4.652 4.640 -0.000 0.000 0.234 243 D C -1.119 175.084 176.300 -0.162 0.000 1.143 243 D CA -0.877 53.069 54.000 -0.090 0.000 0.871 243 D CB 1.590 42.354 40.800 -0.061 0.000 1.190 243 D HN -0.109 nan 8.370 nan 0.000 0.459 244 P HA -0.100 nan 4.420 nan 0.000 0.217 244 P C 1.089 178.211 177.300 -0.297 0.000 1.148 244 P CA 1.052 64.029 63.100 -0.205 0.000 0.828 244 P CB 0.168 31.742 31.700 -0.211 0.000 0.783 245 L N -1.871 119.128 121.223 -0.373 0.000 2.607 245 L HA 0.161 4.500 4.340 -0.000 0.000 0.228 245 L C 0.876 177.238 176.870 -0.846 0.000 1.123 245 L CA 0.083 54.516 54.840 -0.679 0.000 0.890 245 L CB -0.192 41.658 42.059 -0.347 0.000 1.103 245 L HN -0.152 nan 8.230 nan 0.000 0.468 246 D N -0.422 119.690 120.400 -0.481 0.000 2.631 246 D HA 0.002 4.642 4.640 -0.000 0.000 0.227 246 D C 0.930 177.110 176.300 -0.200 0.000 1.146 246 D CA -0.244 53.586 54.000 -0.283 0.000 1.009 246 D CB 0.310 41.035 40.800 -0.124 0.000 1.057 246 D HN 0.105 nan 8.370 nan 0.000 0.509 247 Y N 1.211 121.525 120.300 0.024 0.000 2.256 247 Y HA -0.156 4.393 4.550 -0.000 0.000 0.288 247 Y C 2.465 178.401 175.900 0.059 0.000 1.155 247 Y CA 1.030 59.161 58.100 0.052 0.000 1.203 247 Y CB -0.765 37.767 38.460 0.120 0.000 0.980 247 Y HN 0.410 nan 8.280 nan 0.000 0.530 248 A N 0.072 122.994 122.820 0.169 0.000 1.933 248 A HA -0.148 4.172 4.320 -0.000 0.000 0.218 248 A C 2.328 179.974 177.584 0.103 0.000 1.175 248 A CA 1.471 53.583 52.037 0.124 0.000 0.628 248 A CB -1.057 17.990 19.000 0.078 0.000 0.814 248 A HN 0.527 nan 8.150 nan 0.000 0.444 249 L N -0.879 120.386 121.223 0.071 0.000 1.994 249 L HA -0.249 4.091 4.340 -0.000 0.000 0.208 249 L C 2.729 179.649 176.870 0.083 0.000 1.071 249 L CA 2.437 57.319 54.840 0.069 0.000 0.745 249 L CB -0.378 41.702 42.059 0.036 0.000 0.892 249 L HN 0.488 nan 8.230 nan 0.000 0.431 250 Q N 0.241 120.082 119.800 0.069 0.000 2.112 250 Q HA -0.244 4.096 4.340 -0.000 0.000 0.206 250 Q C 2.009 178.069 176.000 0.101 0.000 0.987 250 Q CA 2.477 58.319 55.803 0.065 0.000 0.858 250 Q CB -0.466 28.314 28.738 0.071 0.000 0.905 250 Q HN 0.631 nan 8.270 nan 0.000 0.420 251 A N 0.091 122.985 122.820 0.123 0.000 1.902 251 A HA 0.004 4.323 4.320 -0.000 0.000 0.217 251 A C 2.285 179.941 177.584 0.120 0.000 1.181 251 A CA 1.797 53.906 52.037 0.120 0.000 0.623 251 A CB -1.136 17.941 19.000 0.127 0.000 0.818 251 A HN 0.540 nan 8.150 nan 0.000 0.443 252 A N -0.903 121.999 122.820 0.138 0.000 2.019 252 A HA 0.027 4.347 4.320 -0.000 0.000 0.219 252 A C 1.897 179.634 177.584 0.254 0.000 1.164 252 A CA 1.469 53.611 52.037 0.175 0.000 0.644 252 A CB -0.430 18.686 19.000 0.194 0.000 0.805 252 A HN 0.384 nan 8.150 nan 0.000 0.449 253 L N -0.566 120.802 121.223 0.242 0.000 2.201 253 L HA -0.069 4.271 4.340 -0.000 0.000 0.212 253 L C 2.843 179.890 176.870 0.294 0.000 1.105 253 L CA 1.464 56.497 54.840 0.323 0.000 0.775 253 L CB -0.985 41.198 42.059 0.207 0.000 0.913 253 L HN 0.408 nan 8.230 nan 0.000 0.440 254 A N -0.766 122.159 122.820 0.176 0.000 2.024 254 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 254 A C 2.313 179.920 177.584 0.038 0.000 1.164 254 A CA 1.776 53.887 52.037 0.123 0.000 0.643 254 A CB -0.555 18.488 19.000 0.073 0.000 0.806 254 A HN 0.571 nan 8.150 nan 0.000 0.451 255 E N -1.641 118.507 120.200 -0.087 0.000 2.274 255 E HA -0.107 4.243 4.350 -0.000 0.000 0.194 255 E C 0.843 177.132 176.600 -0.517 0.000 0.996 255 E CA 0.945 57.117 56.400 -0.380 0.000 0.840 255 E CB -0.108 29.205 29.700 -0.645 0.000 0.772 255 E HN 0.660 nan 8.360 nan 0.000 0.491 256 F N -1.306 118.734 119.950 0.149 0.000 2.724 256 F HA 0.236 4.763 4.527 -0.000 0.000 0.306 256 F C -0.128 175.829 175.800 0.261 0.000 1.100 256 F CA -0.358 57.747 58.000 0.176 0.000 1.255 256 F CB 0.626 39.738 39.000 0.186 0.000 1.072 256 F HN -0.074 nan 8.300 nan 0.000 0.589 257 Y N 1.749 122.204 120.300 0.260 0.000 2.445 257 Y HA 0.405 4.955 4.550 -0.000 0.000 0.332 257 Y C -2.301 173.692 175.900 0.155 0.000 1.037 257 Y CA -2.859 55.385 58.100 0.239 0.000 1.296 257 Y CB 1.218 39.889 38.460 0.351 0.000 1.099 257 Y HN -0.145 nan 8.280 nan 0.000 0.496 258 P HA 0.024 nan 4.420 nan 0.000 0.219 258 P C 0.712 177.936 177.300 -0.127 0.000 1.150 258 P CA 0.930 63.976 63.100 -0.091 0.000 0.814 258 P CB 0.333 31.970 31.700 -0.105 0.000 0.787 259 G N 1.586 110.168 108.800 -0.364 0.000 2.594 259 G HA2 0.237 4.197 3.960 -0.000 0.000 0.243 259 G HA3 0.237 4.197 3.960 -0.000 0.000 0.243 259 G C -2.347 172.646 174.900 0.156 0.000 1.229 259 G CA -0.926 44.059 45.100 -0.192 0.000 0.843 259 G HN 0.042 nan 8.290 nan 0.000 0.578 260 P HA 0.005 nan 4.420 nan 0.000 0.264 260 P C -0.290 177.269 177.300 0.431 0.000 1.183 260 P CA 0.716 63.956 63.100 0.233 0.000 0.763 260 P CB 0.668 32.471 31.700 0.170 0.000 0.807 261 M N 1.704 121.470 119.600 0.277 0.000 2.716 261 M HA 0.733 5.213 4.480 -0.000 0.000 0.307 261 M C -0.211 176.099 176.300 0.017 0.000 1.223 261 M CA -0.851 54.564 55.300 0.190 0.000 0.871 261 M CB 2.677 35.338 32.600 0.102 0.000 1.739 261 M HN 0.358 nan 8.290 nan 0.000 0.475 262 A N 0.563 123.286 122.820 -0.162 0.000 2.587 262 A HA 0.921 5.241 4.320 -0.000 0.000 0.293 262 A C -0.860 176.550 177.584 -0.289 0.000 1.087 262 A CA -0.545 51.290 52.037 -0.336 0.000 0.692 262 A CB 2.301 20.760 19.000 -0.903 0.000 1.291 262 A HN 0.771 nan 8.150 nan 0.000 0.407 263 T N -1.458 112.921 114.554 -0.292 0.000 2.686 263 T HA 0.581 4.931 4.350 -0.000 0.000 0.308 263 T C 0.434 174.942 174.700 -0.320 0.000 1.667 263 T CA 0.948 62.898 62.100 -0.249 0.000 0.987 263 T CB 0.577 69.334 68.868 -0.184 0.000 1.652 263 T HN 2.639 nan 8.240 nan 0.000 0.496 264 G N 1.142 109.787 108.800 -0.260 0.000 2.284 264 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.201 264 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.201 264 G C 0.783 175.583 174.900 -0.168 0.000 0.998 264 G CA 1.236 46.164 45.100 -0.287 0.000 0.651 264 G HN 1.091 nan 8.290 nan 0.000 0.489 265 E N 0.458 120.550 120.200 -0.179 0.000 2.209 265 E HA -0.102 4.248 4.350 -0.000 0.000 0.196 265 E C 1.294 177.721 176.600 -0.289 0.000 0.993 265 E CA 1.276 57.572 56.400 -0.173 0.000 0.819 265 E CB -0.222 29.319 29.700 -0.264 0.000 0.745 265 E HN 0.415 nan 8.360 nan 0.000 0.477 266 N N 0.523 118.984 118.700 -0.398 0.000 2.251 266 N HA 0.200 4.940 4.740 -0.000 0.000 0.217 266 N C -0.661 174.169 175.510 -1.134 0.000 1.124 266 N CA 0.129 52.741 53.050 -0.729 0.000 0.843 266 N CB 0.691 38.966 38.487 -0.354 0.000 1.024 266 N HN 0.200 nan 8.380 nan 0.000 0.501 267 L N 0.615 121.368 121.223 -0.783 0.000 2.287 267 L HA 0.405 4.745 4.340 -0.000 0.000 0.287 267 L C -0.241 176.332 176.870 -0.494 0.000 1.022 267 L CA -0.546 54.011 54.840 -0.470 0.000 0.814 267 L CB 0.721 42.773 42.059 -0.012 0.000 1.217 267 L HN -0.071 nan 8.230 nan 0.000 0.420 268 F N 0.806 120.816 119.950 0.100 0.000 2.791 268 F HA 0.234 4.761 4.527 -0.000 0.000 0.308 268 F C 0.749 176.622 175.800 0.121 0.000 1.138 268 F CA -0.492 57.565 58.000 0.095 0.000 1.294 268 F CB 0.367 39.402 39.000 0.057 0.000 0.975 268 F HN 0.410 nan 8.300 nan 0.000 0.512 269 S N -2.476 113.282 115.700 0.097 0.000 2.570 269 S HA 0.271 4.740 4.470 -0.000 0.000 0.270 269 S C 0.336 174.799 174.600 -0.228 0.000 1.149 269 S CA -0.591 57.569 58.200 -0.067 0.000 0.837 269 S CB 0.889 63.835 63.200 -0.423 0.000 1.124 269 S HN 0.350 nan 8.310 nan 0.000 0.465 270 H N 0.460 119.380 119.070 -0.250 0.000 2.457 270 H HA 0.106 4.662 4.556 -0.000 0.000 0.294 270 H C 1.550 176.730 175.328 -0.248 0.000 1.064 270 H CA 1.730 57.595 56.048 -0.305 0.000 1.330 270 H CB -0.328 29.281 29.762 -0.256 0.000 1.395 270 H HN 0.561 nan 8.280 nan 0.000 0.541 271 Q N 0.693 120.060 119.800 -0.722 0.000 2.079 271 Q HA -0.102 4.237 4.340 -0.000 0.000 0.200 271 Q C 1.718 177.596 176.000 -0.203 0.000 0.974 271 Q CA 1.613 57.161 55.803 -0.425 0.000 0.840 271 Q CB 0.067 28.614 28.738 -0.318 0.000 0.898 271 Q HN 0.573 nan 8.270 nan 0.000 0.430 272 D N -0.163 120.147 120.400 -0.151 0.000 2.144 272 D HA -0.076 4.564 4.640 -0.000 0.000 0.200 272 D C 1.695 177.913 176.300 -0.137 0.000 0.978 272 D CA 1.245 55.220 54.000 -0.042 0.000 0.833 272 D CB -0.058 40.758 40.800 0.027 0.000 0.961 272 D HN 0.273 nan 8.370 nan 0.000 0.470 273 A N 1.135 123.766 122.820 -0.315 0.000 1.933 273 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 273 A C 2.184 179.545 177.584 -0.372 0.000 1.175 273 A CA 1.402 53.160 52.037 -0.465 0.000 0.628 273 A CB -0.481 17.902 19.000 -1.028 0.000 0.814 273 A HN 0.113 nan 8.150 nan 0.000 0.444 274 R N -0.284 120.013 120.500 -0.339 0.000 2.096 274 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 274 R C 1.653 177.671 176.300 -0.470 0.000 1.127 274 R CA 1.649 57.531 56.100 -0.364 0.000 0.968 274 R CB -0.263 29.921 30.300 -0.194 0.000 0.861 274 R HN 0.498 nan 8.270 nan 0.000 0.440 275 N N 0.834 119.302 118.700 -0.387 0.000 2.188 275 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 275 N C 1.655 176.606 175.510 -0.932 0.000 1.018 275 N CA 0.880 53.626 53.050 -0.506 0.000 0.858 275 N CB -0.272 38.072 38.487 -0.239 0.000 0.989 275 N HN 0.186 nan 8.380 nan 0.000 0.426 276 L N 1.248 122.001 121.223 -0.784 0.000 2.046 276 L HA -0.029 4.311 4.340 -0.000 0.000 0.208 276 L C 1.897 178.486 176.870 -0.468 0.000 1.077 276 L CA 1.411 55.899 54.840 -0.587 0.000 0.747 276 L CB -0.595 41.386 42.059 -0.130 0.000 0.896 276 L HN 0.105 nan 8.230 nan 0.000 0.432 277 L N -1.121 119.777 121.223 -0.542 0.000 2.217 277 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 277 L C 2.654 179.202 176.870 -0.536 0.000 1.107 277 L CA 0.869 55.371 54.840 -0.563 0.000 0.783 277 L CB -0.448 41.133 42.059 -0.797 0.000 0.919 277 L HN 0.271 nan 8.230 nan 0.000 0.442 278 R N -1.191 118.868 120.500 -0.736 0.000 2.100 278 R HA -0.046 4.294 4.340 -0.000 0.000 0.220 278 R C 1.399 177.240 176.300 -0.765 0.000 1.091 278 R CA 1.114 56.716 56.100 -0.830 0.000 0.986 278 R CB 0.150 29.650 30.300 -1.333 0.000 0.888 278 R HN 0.295 nan 8.270 nan 0.000 0.444 279 Y N -2.514 117.652 120.300 -0.223 0.000 2.432 279 Y HA 0.334 4.884 4.550 -0.000 0.000 0.252 279 Y C 1.947 177.845 175.900 -0.005 0.000 1.097 279 Y CA -0.202 57.840 58.100 -0.097 0.000 1.250 279 Y CB -0.128 38.287 38.460 -0.075 0.000 1.245 279 Y HN 0.006 nan 8.280 nan 0.000 0.522 280 G N 0.233 109.059 108.800 0.044 0.000 2.559 280 G HA2 0.128 4.088 3.960 -0.000 0.000 0.216 280 G HA3 0.128 4.088 3.960 -0.000 0.000 0.216 280 G C 1.657 176.626 174.900 0.115 0.000 1.126 280 G CA 0.532 45.714 45.100 0.136 0.000 0.778 280 G HN 0.579 nan 8.290 nan 0.000 0.543 281 G N -0.100 108.757 108.800 0.094 0.000 2.283 281 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.280 281 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.280 281 G C 0.445 175.415 174.900 0.117 0.000 1.029 281 G CA 0.639 45.799 45.100 0.101 0.000 0.840 281 G HN 0.470 nan 8.290 nan 0.000 0.505 282 M N -1.091 118.607 119.600 0.163 0.000 2.228 282 M HA 0.451 4.931 4.480 -0.000 0.000 0.326 282 M C 0.798 177.226 176.300 0.212 0.000 1.122 282 M CA -0.250 55.179 55.300 0.215 0.000 1.161 282 M CB 0.682 33.451 32.600 0.282 0.000 1.437 282 M HN 0.048 nan 8.290 nan 0.000 0.465 283 R N 2.506 123.053 120.500 0.079 0.000 2.205 283 R HA 0.226 4.566 4.340 -0.000 0.000 0.342 283 R C -1.762 174.277 176.300 -0.435 0.000 1.058 283 R CA -1.662 54.362 56.100 -0.127 0.000 0.904 283 R CB -0.155 30.079 30.300 -0.111 0.000 1.089 283 R HN 0.361 nan 8.270 nan 0.000 0.471 284 P HA -0.166 nan 4.420 nan 0.000 0.228 284 P C -0.094 176.650 177.300 -0.927 0.000 1.151 284 P CA 1.041 63.085 63.100 -1.760 0.000 0.770 284 P CB 0.405 30.978 31.700 -1.878 0.000 0.786 285 D N 0.191 120.249 120.400 -0.570 0.000 2.348 285 D HA -0.103 4.537 4.640 -0.000 0.000 0.211 285 D C 1.626 177.692 176.300 -0.390 0.000 0.998 285 D CA 0.572 54.331 54.000 -0.402 0.000 0.873 285 D CB -0.368 40.265 40.800 -0.278 0.000 0.925 285 D HN 0.356 nan 8.370 nan 0.000 0.524 286 R N -1.248 118.996 120.500 -0.427 0.000 2.580 286 R HA 0.223 4.563 4.340 -0.000 0.000 0.285 286 R C -0.462 175.483 176.300 -0.593 0.000 0.947 286 R CA -0.498 55.331 56.100 -0.452 0.000 1.102 286 R CB 0.101 30.248 30.300 -0.254 0.000 1.696 286 R HN -0.145 nan 8.270 nan 0.000 0.506 287 D N 0.833 120.972 120.400 -0.436 0.000 2.387 287 D HA 0.221 4.860 4.640 -0.000 0.000 0.251 287 D C -0.772 175.244 176.300 -0.473 0.000 1.141 287 D CA 0.176 53.988 54.000 -0.313 0.000 0.987 287 D CB 0.681 41.498 40.800 0.028 0.000 1.116 287 D HN 0.046 nan 8.370 nan 0.000 0.491 288 W N 0.037 121.273 121.300 -0.106 0.000 2.702 288 W HA 0.488 5.147 4.660 -0.000 0.000 0.331 288 W C -0.551 175.777 176.519 -0.318 0.000 1.049 288 W CA -0.757 56.468 57.345 -0.199 0.000 1.230 288 W CB 0.913 30.109 29.460 -0.440 0.000 1.408 288 W HN -0.082 nan 8.180 nan 0.000 0.492 289 L N 2.842 124.007 121.223 -0.096 0.000 2.272 289 L HA 0.352 4.692 4.340 -0.000 0.000 0.289 289 L C 0.479 177.070 176.870 -0.466 0.000 1.032 289 L CA -0.591 53.938 54.840 -0.517 0.000 0.810 289 L CB 1.197 42.873 42.059 -0.638 0.000 1.205 289 L HN 0.550 nan 8.230 nan 0.000 0.422 290 Q N 2.800 122.265 119.800 -0.558 0.000 2.225 290 Q HA 0.255 4.595 4.340 -0.000 0.000 0.259 290 Q C -0.793 175.149 176.000 -0.097 0.000 0.872 290 Q CA -0.448 55.215 55.803 -0.234 0.000 1.042 290 Q CB 0.206 28.866 28.738 -0.131 0.000 1.142 290 Q HN 0.421 nan 8.270 nan 0.000 0.463 291 F N 1.471 121.483 119.950 0.103 0.000 2.602 291 F HA -0.015 4.512 4.527 -0.000 0.000 0.367 291 F C 0.858 176.836 175.800 0.296 0.000 1.126 291 F CA -0.387 57.706 58.000 0.156 0.000 1.321 291 F CB 0.190 39.267 39.000 0.129 0.000 1.094 291 F HN -0.008 nan 8.300 nan 0.000 0.594 292 D N 2.237 122.928 120.400 0.484 0.000 2.440 292 D HA 0.178 4.818 4.640 -0.000 0.000 0.239 292 D C 0.796 177.334 176.300 0.396 0.000 1.084 292 D CA -0.739 53.513 54.000 0.419 0.000 0.843 292 D CB 1.069 42.165 40.800 0.493 0.000 1.097 292 D HN 0.648 nan 8.370 nan 0.000 0.531 293 C N 3.276 122.746 119.300 0.282 0.000 2.422 293 C HA 0.051 4.511 4.460 -0.000 0.000 0.279 293 C C 2.448 177.536 174.990 0.163 0.000 1.305 293 C CA 0.856 60.009 59.018 0.225 0.000 1.757 293 C CB -1.321 26.418 27.740 -0.002 0.000 1.962 293 C HN 0.605 nan 8.230 nan 0.000 0.499 294 A N 0.976 123.878 122.820 0.137 0.000 2.019 294 A HA 0.115 4.435 4.320 -0.000 0.000 0.219 294 A C 2.152 179.740 177.584 0.005 0.000 1.164 294 A CA 1.707 53.727 52.037 -0.029 0.000 0.644 294 A CB -0.527 18.326 19.000 -0.244 0.000 0.805 294 A HN 0.757 nan 8.150 nan 0.000 0.449 295 L N -1.108 120.172 121.223 0.094 0.000 2.693 295 L HA 0.173 4.513 4.340 -0.000 0.000 0.235 295 L C 0.313 177.145 176.870 -0.063 0.000 1.127 295 L CA 0.073 54.877 54.840 -0.061 0.000 0.914 295 L CB 0.508 42.566 42.059 -0.001 0.000 1.193 295 L HN 0.128 nan 8.230 nan 0.000 0.502 296 S N -0.712 115.071 115.700 0.139 0.000 2.384 296 S HA 0.280 4.750 4.470 -0.000 0.000 0.227 296 S C -0.427 174.355 174.600 0.303 0.000 1.257 296 S CA -0.477 57.856 58.200 0.222 0.000 1.249 296 S CB -0.069 63.361 63.200 0.383 0.000 1.018 296 S HN 0.350 nan 8.310 nan 0.000 0.478 297 Y N 0.274 120.685 120.300 0.184 0.000 4.490 297 Y HA -0.256 4.294 4.550 -0.000 0.000 0.233 297 Y C 1.172 177.293 175.900 0.368 0.000 1.101 297 Y CA 0.934 59.212 58.100 0.296 0.000 2.010 297 Y CB -2.104 36.627 38.460 0.452 0.000 1.622 297 Y HN 0.827 nan 8.280 nan 0.000 0.675 298 G N -0.428 108.565 108.800 0.322 0.000 2.750 298 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.228 298 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.228 298 G C 0.341 175.358 174.900 0.194 0.000 1.367 298 G CA -0.208 45.046 45.100 0.256 0.000 0.871 298 G HN 0.797 nan 8.290 nan 0.000 0.560 299 L N 0.000 121.262 121.223 0.064 0.000 2.131 299 L HA 0.026 4.366 4.340 -0.000 0.000 0.210 299 L C 3.010 179.882 176.870 0.003 0.000 1.092 299 L CA 2.981 57.742 54.840 -0.131 0.000 0.759 299 L CB -0.911 40.696 42.059 -0.754 0.000 0.903 299 L HN 0.758 nan 8.230 nan 0.000 0.435 300 C N -0.359 119.048 119.300 0.179 0.000 2.425 300 C HA -0.122 4.338 4.460 -0.000 0.000 0.277 300 C C 2.697 177.516 174.990 -0.285 0.000 1.280 300 C CA 1.050 60.064 59.018 -0.007 0.000 1.744 300 C CB -0.812 26.762 27.740 -0.276 0.000 1.989 300 C HN 0.670 nan 8.230 nan 0.000 0.491 301 E N -0.352 119.722 120.200 -0.210 0.000 2.086 301 E HA -0.128 4.221 4.350 -0.000 0.000 0.190 301 E C 1.856 178.431 176.600 -0.041 0.000 0.975 301 E CA 0.945 57.248 56.400 -0.162 0.000 0.813 301 E CB -0.598 29.174 29.700 0.119 0.000 0.768 301 E HN 0.665 nan 8.360 nan 0.000 0.457 302 Y N 1.386 121.651 120.300 -0.058 0.000 2.256 302 Y HA -0.242 4.308 4.550 -0.000 0.000 0.288 302 Y C 2.020 177.875 175.900 -0.075 0.000 1.155 302 Y CA 2.180 60.252 58.100 -0.046 0.000 1.203 302 Y CB 0.040 38.485 38.460 -0.026 0.000 0.980 302 Y HN 0.165 nan 8.280 nan 0.000 0.530 303 Q N -0.663 119.157 119.800 0.034 0.000 2.167 303 Q HA -0.186 4.154 4.340 -0.000 0.000 0.202 303 Q C 2.277 178.210 176.000 -0.112 0.000 0.970 303 Q CA 1.334 57.139 55.803 0.003 0.000 0.855 303 Q CB -0.140 28.631 28.738 0.054 0.000 0.911 303 Q HN 0.492 nan 8.270 nan 0.000 0.438 304 R N -0.345 120.030 120.500 -0.208 0.000 2.090 304 R HA -0.045 4.295 4.340 -0.000 0.000 0.228 304 R C 2.268 178.395 176.300 -0.288 0.000 1.110 304 R CA 1.430 57.337 56.100 -0.322 0.000 0.973 304 R CB -0.116 29.844 30.300 -0.567 0.000 0.869 304 R HN 0.175 nan 8.270 nan 0.000 0.440 305 T N 1.630 116.012 114.554 -0.287 0.000 2.746 305 T HA -0.082 4.268 4.350 -0.000 0.000 0.267 305 T C 1.828 176.343 174.700 -0.309 0.000 1.039 305 T CA 0.947 62.837 62.100 -0.349 0.000 1.142 305 T CB -0.103 68.423 68.868 -0.570 0.000 0.866 305 T HN 0.130 nan 8.240 nan 0.000 0.444 306 L N 0.701 121.743 121.223 -0.302 0.000 2.079 306 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 306 L C 2.789 179.614 176.870 -0.076 0.000 1.081 306 L CA 1.196 55.938 54.840 -0.163 0.000 0.752 306 L CB -0.408 41.600 42.059 -0.084 0.000 0.896 306 L HN 0.207 nan 8.230 nan 0.000 0.433 307 E N -0.016 120.130 120.200 -0.090 0.000 2.106 307 E HA -0.152 4.198 4.350 -0.000 0.000 0.192 307 E C 2.097 178.671 176.600 -0.043 0.000 0.984 307 E CA 0.995 57.358 56.400 -0.061 0.000 0.806 307 E CB -0.116 29.526 29.700 -0.096 0.000 0.750 307 E HN 0.196 nan 8.360 nan 0.000 0.458 308 V N 0.782 120.656 119.914 -0.066 0.000 2.343 308 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 308 V C 2.408 178.540 176.094 0.064 0.000 1.051 308 V CA 1.447 63.746 62.300 -0.002 0.000 1.036 308 V CB -0.475 31.305 31.823 -0.070 0.000 0.654 308 V HN 0.334 nan 8.190 nan 0.000 0.451 309 L N -0.446 120.776 121.223 -0.001 0.000 2.042 309 L HA -0.246 4.093 4.340 -0.000 0.000 0.210 309 L C 2.597 179.562 176.870 0.159 0.000 1.076 309 L CA 1.955 56.839 54.840 0.073 0.000 0.749 309 L CB -0.893 41.211 42.059 0.076 0.000 0.893 309 L HN 0.358 nan 8.230 nan 0.000 0.432 310 K N -0.297 120.156 120.400 0.088 0.000 2.032 310 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 310 K C 1.971 178.598 176.600 0.046 0.000 1.048 310 K CA 1.986 58.314 56.287 0.067 0.000 0.927 310 K CB -0.266 32.252 32.500 0.030 0.000 0.712 310 K HN 0.286 nan 8.250 nan 0.000 0.441 311 T N 0.169 114.732 114.554 0.016 0.000 2.897 311 T HA -0.122 4.227 4.350 -0.000 0.000 0.271 311 T C 1.054 175.603 174.700 -0.252 0.000 1.084 311 T CA 1.049 63.087 62.100 -0.103 0.000 1.123 311 T CB -0.148 68.648 68.868 -0.120 0.000 0.865 311 T HN 0.308 nan 8.240 nan 0.000 0.496 312 H N -0.722 118.382 119.070 0.057 0.000 2.592 312 H HA 0.364 4.920 4.556 -0.000 0.000 0.279 312 H C 1.717 177.171 175.328 0.209 0.000 1.089 312 H CA 0.344 56.463 56.048 0.118 0.000 1.150 312 H CB 0.514 30.342 29.762 0.110 0.000 1.575 312 H HN 0.467 nan 8.280 nan 0.000 0.547 313 G N 0.955 109.871 108.800 0.194 0.000 2.143 313 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.248 313 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.248 313 G C -0.445 174.503 174.900 0.080 0.000 0.991 313 G CA -0.017 45.141 45.100 0.097 0.000 0.689 313 G HN 0.250 nan 8.290 nan 0.000 0.522 314 W N 0.495 121.799 121.300 0.005 0.000 2.449 314 W HA 0.701 5.361 4.660 -0.000 0.000 0.331 314 W C 0.740 177.253 176.519 -0.010 0.000 1.119 314 W CA -0.202 57.136 57.345 -0.012 0.000 1.240 314 W CB 1.550 31.007 29.460 -0.005 0.000 1.251 314 W HN 0.240 nan 8.180 nan 0.000 0.576 315 S N 2.619 118.426 115.700 0.178 0.000 2.554 315 S HA 0.315 4.785 4.470 -0.000 0.000 0.278 315 S C -1.601 173.104 174.600 0.174 0.000 1.242 315 S CA -1.413 56.859 58.200 0.120 0.000 1.051 315 S CB 1.113 64.335 63.200 0.037 0.000 0.986 315 S HN 0.215 nan 8.310 nan 0.000 0.502 316 P HA -0.044 nan 4.420 nan 0.000 0.225 316 P C 1.200 178.610 177.300 0.183 0.000 1.148 316 P CA 0.768 63.962 63.100 0.156 0.000 0.779 316 P CB -0.034 31.737 31.700 0.119 0.000 0.780 317 S N -1.341 114.455 115.700 0.160 0.000 2.555 317 S HA -0.009 4.461 4.470 -0.000 0.000 0.230 317 S C 1.663 176.415 174.600 0.254 0.000 0.978 317 S CA 0.367 58.680 58.200 0.189 0.000 0.934 317 S CB -0.616 62.663 63.200 0.133 0.000 0.766 317 S HN 0.027 nan 8.310 nan 0.000 0.533 318 R N 0.237 120.869 120.500 0.220 0.000 2.310 318 R HA 0.267 4.607 4.340 -0.000 0.000 0.202 318 R C -0.202 176.326 176.300 0.379 0.000 0.933 318 R CA -0.028 56.202 56.100 0.217 0.000 1.054 318 R CB -0.835 29.622 30.300 0.262 0.000 0.985 318 R HN 0.413 nan 8.270 nan 0.000 0.489 319 C N 1.542 121.047 119.300 0.341 0.000 2.307 319 C HA 0.531 4.991 4.460 -0.000 0.000 0.340 319 C C 0.671 175.849 174.990 0.313 0.000 1.275 319 C CA -0.631 58.563 59.018 0.293 0.000 1.811 319 C CB 0.105 28.028 27.740 0.304 0.000 2.372 319 C HN 0.265 nan 8.230 nan 0.000 0.531 320 I N 4.890 125.604 120.570 0.239 0.000 2.641 320 I HA 0.225 4.395 4.170 -0.000 0.000 0.275 320 I C -2.409 173.802 176.117 0.156 0.000 1.129 320 I CA -1.493 59.934 61.300 0.212 0.000 1.094 320 I CB 1.201 39.321 38.000 0.200 0.000 1.232 320 I HN 0.325 nan 8.210 nan 0.000 0.503 321 P HA -0.087 nan 4.420 nan 0.000 0.265 321 P C -0.402 176.948 177.300 0.083 0.000 1.187 321 P CA 0.460 63.624 63.100 0.107 0.000 0.766 321 P CB 0.304 32.004 31.700 -0.001 0.000 0.820 322 H N 1.743 120.844 119.070 0.051 0.000 2.508 322 H HA 0.383 4.939 4.556 -0.000 0.000 0.358 322 H C 1.252 176.588 175.328 0.012 0.000 1.212 322 H CA 0.682 56.770 56.048 0.067 0.000 1.356 322 H CB 0.683 30.533 29.762 0.146 0.000 1.525 322 H HN 0.690 nan 8.280 nan 0.000 0.578 323 G N 0.765 109.076 108.800 -0.815 0.000 2.391 323 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.204 323 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.204 323 G C 1.064 175.820 174.900 -0.240 0.000 1.012 323 G CA 0.414 45.317 45.100 -0.329 0.000 0.651 323 G HN 1.621 nan 8.290 nan 0.000 0.494 324 G N 0.276 108.747 108.800 -0.548 0.000 2.283 324 G HA2 0.065 4.025 3.960 -0.000 0.000 0.280 324 G HA3 0.065 4.025 3.960 -0.000 0.000 0.280 324 G C 0.128 174.916 174.900 -0.186 0.000 1.029 324 G CA 1.659 46.455 45.100 -0.506 0.000 0.840 324 G HN 2.392 nan 8.290 nan 0.000 0.505 325 H N -3.986 115.058 119.070 -0.044 0.000 2.651 325 H HA 0.757 5.313 4.556 -0.000 0.000 0.353 325 H C 1.094 176.428 175.328 0.010 0.000 1.178 325 H CA -0.864 55.228 56.048 0.074 0.000 1.224 325 H CB 0.744 30.547 29.762 0.067 0.000 1.702 325 H HN 0.003 nan 8.280 nan 0.000 0.550 326 Q N 0.461 120.424 119.800 0.272 0.000 2.291 326 Q HA -0.081 4.259 4.340 -0.000 0.000 0.206 326 Q C 1.850 177.881 176.000 0.051 0.000 0.976 326 Q CA 1.485 57.352 55.803 0.107 0.000 0.875 326 Q CB -0.176 28.592 28.738 0.049 0.000 0.927 326 Q HN 0.756 nan 8.270 nan 0.000 0.450 327 M N -0.225 119.486 119.600 0.184 0.000 2.086 327 M HA -0.154 4.326 4.480 -0.000 0.000 0.261 327 M C 1.791 178.105 176.300 0.024 0.000 1.067 327 M CA 1.682 57.027 55.300 0.075 0.000 1.116 327 M CB -0.329 32.298 32.600 0.045 0.000 1.348 327 M HN 0.046 nan 8.290 nan 0.000 0.407 328 S N 0.422 116.136 115.700 0.025 0.000 2.368 328 S HA -0.097 4.373 4.470 -0.000 0.000 0.225 328 S C 1.856 176.380 174.600 -0.127 0.000 1.030 328 S CA 1.556 59.651 58.200 -0.174 0.000 0.999 328 S CB -0.631 62.343 63.200 -0.376 0.000 0.844 328 S HN 0.554 nan 8.310 nan 0.000 0.459 329 L N 1.808 122.979 121.223 -0.086 0.000 2.043 329 L HA -0.197 4.142 4.340 -0.000 0.000 0.212 329 L C 2.405 179.232 176.870 -0.070 0.000 1.075 329 L CA 1.125 55.931 54.840 -0.057 0.000 0.752 329 L CB -0.664 41.394 42.059 -0.002 0.000 0.891 329 L HN 0.358 nan 8.230 nan 0.000 0.432 330 N N 0.202 118.881 118.700 -0.035 0.000 2.106 330 N HA -0.136 4.604 4.740 -0.000 0.000 0.188 330 N C 1.936 177.445 175.510 -0.002 0.000 1.029 330 N CA 1.473 54.546 53.050 0.039 0.000 0.848 330 N CB -0.084 38.441 38.487 0.063 0.000 1.007 330 N HN 0.344 nan 8.380 nan 0.000 0.423 331 I N 1.346 121.859 120.570 -0.095 0.000 2.226 331 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 331 I C 2.495 178.566 176.117 -0.076 0.000 1.100 331 I CA 0.770 61.985 61.300 -0.141 0.000 1.374 331 I CB -0.345 37.485 38.000 -0.283 0.000 1.057 331 I HN 0.049 nan 8.210 nan 0.000 0.413 332 A N 1.011 123.794 122.820 -0.062 0.000 1.858 332 A HA -0.182 4.137 4.320 -0.000 0.000 0.216 332 A C 2.579 180.157 177.584 -0.010 0.000 1.190 332 A CA 2.028 54.060 52.037 -0.009 0.000 0.617 332 A CB -0.951 18.049 19.000 -0.001 0.000 0.827 332 A HN 0.421 nan 8.150 nan 0.000 0.443 333 A N -0.814 121.970 122.820 -0.060 0.000 1.933 333 A HA 0.124 4.444 4.320 -0.000 0.000 0.218 333 A C 2.357 179.952 177.584 0.017 0.000 1.175 333 A CA 2.027 54.003 52.037 -0.101 0.000 0.628 333 A CB -1.214 17.549 19.000 -0.394 0.000 0.814 333 A HN 0.732 nan 8.150 nan 0.000 0.444 334 G N -0.885 107.957 108.800 0.071 0.000 2.426 334 G HA2 0.101 4.060 3.960 -0.000 0.000 0.214 334 G HA3 0.101 4.060 3.960 -0.000 0.000 0.214 334 G C 1.282 176.178 174.900 -0.005 0.000 1.156 334 G CA 0.728 45.883 45.100 0.092 0.000 0.802 334 G HN 0.409 nan 8.290 nan 0.000 0.534 335 L N 0.330 121.521 121.223 -0.054 0.000 2.640 335 L HA 0.330 4.670 4.340 -0.000 0.000 0.230 335 L C 1.521 178.389 176.870 -0.003 0.000 1.123 335 L CA 0.247 55.029 54.840 -0.097 0.000 0.900 335 L CB 0.223 42.176 42.059 -0.177 0.000 1.146 335 L HN 0.306 nan 8.230 nan 0.000 0.484 336 G N 1.430 110.248 108.800 0.031 0.000 2.289 336 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.280 336 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.280 336 G C 0.061 175.024 174.900 0.104 0.000 1.089 336 G CA -0.147 44.992 45.100 0.065 0.000 0.939 336 G HN 0.204 nan 8.290 nan 0.000 0.499 337 L N -0.800 120.493 121.223 0.117 0.000 2.479 337 L HA 0.515 4.855 4.340 -0.000 0.000 0.248 337 L C 2.095 179.090 176.870 0.207 0.000 1.205 337 L CA 0.031 54.976 54.840 0.175 0.000 0.817 337 L CB 0.303 42.465 42.059 0.171 0.000 1.162 337 L HN 0.219 nan 8.230 nan 0.000 0.486 338 G N -0.793 108.179 108.800 0.286 0.000 2.534 338 G HA2 0.349 4.309 3.960 -0.000 0.000 0.217 338 G HA3 0.349 4.309 3.960 -0.000 0.000 0.217 338 G C 0.541 175.651 174.900 0.350 0.000 1.128 338 G CA 0.747 46.064 45.100 0.362 0.000 0.784 338 G HN 0.949 nan 8.290 nan 0.000 0.542 339 G N -1.144 107.837 108.800 0.302 0.000 2.350 339 G HA2 0.267 4.227 3.960 -0.000 0.000 0.276 339 G HA3 0.267 4.227 3.960 -0.000 0.000 0.276 339 G C -1.793 173.204 174.900 0.162 0.000 1.313 339 G CA -0.279 45.002 45.100 0.302 0.000 0.903 339 G HN 0.433 nan 8.290 nan 0.000 0.490 340 N N -0.656 118.078 118.700 0.057 0.000 2.494 340 N HA 0.419 5.158 4.740 -0.000 0.000 0.270 340 N C -1.052 174.326 175.510 -0.221 0.000 1.285 340 N CA -0.536 52.479 53.050 -0.059 0.000 0.812 340 N CB 2.618 41.034 38.487 -0.119 0.000 1.557 340 N HN 0.637 nan 8.380 nan 0.000 0.487 341 E N 0.510 120.490 120.200 -0.367 0.000 2.349 341 E HA 0.305 4.655 4.350 -0.000 0.000 0.262 341 E C -1.363 174.735 176.600 -0.838 0.000 1.088 341 E CA -0.287 55.573 56.400 -0.899 0.000 0.899 341 E CB 1.182 30.455 29.700 -0.712 0.000 1.044 341 E HN 0.347 nan 8.360 nan 0.000 0.420 342 S N 2.345 117.444 115.700 -1.001 0.000 2.575 342 S HA 0.381 4.851 4.470 -0.000 0.000 0.278 342 S C -1.889 172.307 174.600 -0.674 0.000 1.139 342 S CA -0.632 57.163 58.200 -0.674 0.000 0.954 342 S CB 0.443 63.489 63.200 -0.257 0.000 1.054 342 S HN 0.448 nan 8.310 nan 0.000 0.483 343 Y N 5.249 125.416 120.300 -0.223 0.000 2.944 343 Y HA 0.362 4.912 4.550 -0.000 0.000 0.335 343 Y C -1.510 174.308 175.900 -0.136 0.000 1.075 343 Y CA -2.239 55.771 58.100 -0.150 0.000 1.240 343 Y CB 0.696 39.209 38.460 0.087 0.000 1.167 343 Y HN 0.503 nan 8.280 nan 0.000 0.555 344 P HA -0.157 nan 4.420 nan 0.000 0.216 344 P C 0.176 177.513 177.300 0.062 0.000 1.150 344 P CA 1.677 64.811 63.100 0.057 0.000 0.837 344 P CB 0.646 32.417 31.700 0.118 0.000 0.786 345 D N -0.743 119.690 120.400 0.055 0.000 2.402 345 D HA 0.254 4.894 4.640 -0.000 0.000 0.216 345 D C 0.613 176.789 176.300 -0.207 0.000 1.128 345 D CA 0.183 54.159 54.000 -0.040 0.000 0.833 345 D CB 0.688 41.480 40.800 -0.015 0.000 0.971 345 D HN 0.263 nan 8.370 nan 0.000 0.503 346 L N -0.656 120.392 121.223 -0.292 0.000 2.371 346 L HA 0.331 4.671 4.340 -0.000 0.000 0.262 346 L C 0.085 176.611 176.870 -0.573 0.000 1.006 346 L CA -1.072 53.294 54.840 -0.790 0.000 0.818 346 L CB 1.678 42.795 42.059 -1.570 0.000 1.354 346 L HN -0.102 nan 8.230 nan 0.000 0.415 347 F N -1.150 118.741 119.950 -0.098 0.000 3.079 347 F HA -0.268 4.259 4.527 -0.000 0.000 0.285 347 F C 0.878 176.724 175.800 0.078 0.000 0.819 347 F CA 0.113 58.100 58.000 -0.022 0.000 1.067 347 F CB -1.731 37.247 39.000 -0.037 0.000 1.263 347 F HN 0.546 nan 8.300 nan 0.000 0.458 348 Q N 2.318 122.177 119.800 0.099 0.000 2.432 348 Q HA 0.077 4.417 4.340 -0.000 0.000 0.264 348 Q C -0.963 175.044 176.000 0.012 0.000 1.035 348 Q CA -0.882 54.940 55.803 0.032 0.000 0.908 348 Q CB 0.224 28.945 28.738 -0.028 0.000 1.280 348 Q HN 0.096 nan 8.270 nan 0.000 0.455 349 P HA 0.006 nan 4.420 nan 0.000 0.257 349 P C -0.663 176.348 177.300 -0.480 0.000 1.325 349 P CA 0.243 63.138 63.100 -0.342 0.000 0.850 349 P CB 0.040 31.501 31.700 -0.399 0.000 1.324 350 Y N 1.286 121.424 120.300 -0.270 0.000 2.568 350 Y HA 0.495 5.045 4.550 -0.000 0.000 0.338 350 Y C 1.698 177.530 175.900 -0.113 0.000 1.245 350 Y CA 0.791 58.534 58.100 -0.594 0.000 1.667 350 Y CB -0.364 37.598 38.460 -0.831 0.000 1.568 350 Y HN 0.161 nan 8.280 nan 0.000 0.471 351 G N -0.679 108.216 108.800 0.158 0.000 2.291 351 G HA2 0.421 4.380 3.960 -0.000 0.000 0.249 351 G HA3 0.421 4.380 3.960 -0.000 0.000 0.249 351 G C -0.113 174.788 174.900 0.002 0.000 1.340 351 G CA -0.025 45.219 45.100 0.240 0.000 1.017 351 G HN 1.094 nan 8.290 nan 0.000 0.470 352 G N -1.449 107.195 108.800 -0.259 0.000 2.645 352 G HA2 0.321 4.281 3.960 -0.000 0.000 0.239 352 G HA3 0.321 4.281 3.960 -0.000 0.000 0.239 352 G C -0.211 174.235 174.900 -0.756 0.000 1.331 352 G CA 0.526 45.270 45.100 -0.593 0.000 0.890 352 G HN 1.686 nan 8.290 nan 0.000 0.572 353 F N -0.265 119.726 119.950 0.069 0.000 2.631 353 F HA 0.685 5.212 4.527 -0.000 0.000 0.328 353 F C -2.086 173.751 175.800 0.061 0.000 1.067 353 F CA -2.098 55.933 58.000 0.052 0.000 0.969 353 F CB 1.049 40.051 39.000 0.004 0.000 1.332 353 F HN 0.333 nan 8.300 nan 0.000 0.490 354 P HA 0.055 nan 4.420 nan 0.000 0.268 354 P C -1.075 176.304 177.300 0.131 0.000 1.205 354 P CA -0.033 63.161 63.100 0.157 0.000 0.771 354 P CB 0.358 32.130 31.700 0.121 0.000 0.858 355 D N 1.818 122.275 120.400 0.095 0.000 2.531 355 D HA 0.218 4.858 4.640 -0.000 0.000 0.239 355 D C 1.587 177.921 176.300 0.056 0.000 1.144 355 D CA 1.897 55.940 54.000 0.072 0.000 0.869 355 D CB -0.037 40.794 40.800 0.053 0.000 1.160 355 D HN 0.637 nan 8.370 nan 0.000 0.484 356 G N 1.184 110.012 108.800 0.047 0.000 2.604 356 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.205 356 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.205 356 G C 0.316 175.218 174.900 0.004 0.000 1.186 356 G CA -0.116 44.998 45.100 0.023 0.000 0.753 356 G HN 0.745 nan 8.290 nan 0.000 0.526 357 V N 4.806 124.723 119.914 0.005 0.000 2.540 357 V HA 0.557 4.677 4.120 -0.000 0.000 0.297 357 V C 0.925 176.949 176.094 -0.115 0.000 1.024 357 V CA 0.847 63.112 62.300 -0.058 0.000 1.105 357 V CB 0.161 31.947 31.823 -0.062 0.000 0.938 357 V HN 0.844 nan 8.190 nan 0.000 0.482 358 R N 4.838 125.242 120.500 -0.160 0.000 2.875 358 R HA 0.802 5.142 4.340 -0.000 0.000 0.251 358 R C -1.364 174.739 176.300 -0.328 0.000 1.123 358 R CA -1.005 54.977 56.100 -0.197 0.000 1.064 358 R CB 1.603 31.832 30.300 -0.118 0.000 1.205 358 R HN 0.403 nan 8.270 nan 0.000 0.503 359 V N 1.323 121.025 119.914 -0.354 0.000 2.370 359 V HA 0.262 4.382 4.120 -0.000 0.000 0.279 359 V C -0.285 175.629 176.094 -0.300 0.000 1.029 359 V CA -0.362 61.661 62.300 -0.462 0.000 0.870 359 V CB 1.010 32.383 31.823 -0.749 0.000 0.984 359 V HN 0.693 nan 8.190 nan 0.000 0.451 360 E N 4.423 124.490 120.200 -0.220 0.000 2.218 360 E HA 0.362 4.712 4.350 -0.000 0.000 0.263 360 E C -0.469 176.103 176.600 -0.047 0.000 0.879 360 E CA -0.663 55.665 56.400 -0.121 0.000 0.762 360 E CB 1.254 30.898 29.700 -0.093 0.000 1.166 360 E HN 0.684 nan 8.360 nan 0.000 0.415 361 N N 2.052 120.738 118.700 -0.023 0.000 2.725 361 N HA -0.225 4.515 4.740 -0.000 0.000 0.251 361 N C 0.630 176.256 175.510 0.194 0.000 1.031 361 N CA 1.248 54.338 53.050 0.066 0.000 0.720 361 N CB -1.073 37.453 38.487 0.064 0.000 0.930 361 N HN 1.060 nan 8.380 nan 0.000 0.543 362 G N -1.040 107.758 108.800 -0.003 0.000 2.168 362 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.257 362 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.257 362 G C -0.151 174.562 174.900 -0.312 0.000 0.997 362 G CA 1.160 46.185 45.100 -0.125 0.000 0.708 362 G HN 0.821 nan 8.290 nan 0.000 0.520 363 H N -1.111 117.849 119.070 -0.183 0.000 2.928 363 H HA 0.735 5.291 4.556 -0.000 0.000 0.371 363 H C 0.200 175.353 175.328 -0.291 0.000 1.186 363 H CA -0.259 55.687 56.048 -0.170 0.000 1.134 363 H CB 1.672 31.399 29.762 -0.058 0.000 1.824 363 H HN 0.617 nan 8.280 nan 0.000 0.554 364 I N -2.107 118.354 120.570 -0.181 0.000 3.042 364 I HA 0.716 4.886 4.170 -0.000 0.000 0.310 364 I C -0.815 175.192 176.117 -0.182 0.000 1.117 364 I CA -0.543 60.567 61.300 -0.315 0.000 1.003 364 I CB 2.417 40.031 38.000 -0.642 0.000 1.228 364 I HN 0.444 nan 8.210 nan 0.000 0.443 365 T N 4.877 119.325 114.554 -0.177 0.000 2.815 365 T HA 0.469 4.819 4.350 -0.000 0.000 0.289 365 T C -0.115 174.505 174.700 -0.133 0.000 1.000 365 T CA -0.463 61.558 62.100 -0.132 0.000 0.958 365 T CB 0.906 69.720 68.868 -0.090 0.000 0.944 365 T HN 0.466 nan 8.240 nan 0.000 0.442 366 M N 5.946 125.428 119.600 -0.198 0.000 2.356 366 M HA 0.168 4.648 4.480 -0.000 0.000 0.348 366 M C -1.963 174.332 176.300 -0.008 0.000 1.595 366 M CA -2.180 53.002 55.300 -0.197 0.000 1.095 366 M CB -0.464 31.742 32.600 -0.657 0.000 1.963 366 M HN 0.316 nan 8.290 nan 0.000 0.459 367 P HA 0.117 nan 4.420 nan 0.000 0.277 367 P C -0.635 176.795 177.300 0.217 0.000 1.240 367 P CA -0.268 62.899 63.100 0.112 0.000 0.798 367 P CB 0.956 32.699 31.700 0.072 0.000 0.979 368 D N 2.237 122.738 120.400 0.168 0.000 2.688 368 D HA 0.171 4.811 4.640 -0.000 0.000 0.228 368 D C 0.185 176.516 176.300 0.051 0.000 1.116 368 D CA 0.297 54.372 54.000 0.124 0.000 1.023 368 D CB -0.172 40.667 40.800 0.066 0.000 1.100 368 D HN 0.234 nan 8.370 nan 0.000 0.487 369 L N 2.324 123.590 121.223 0.072 0.000 2.334 369 L HA 0.334 4.674 4.340 -0.000 0.000 0.277 369 L C -1.886 174.979 176.870 -0.008 0.000 1.075 369 L CA -1.887 52.970 54.840 0.029 0.000 0.804 369 L CB 1.147 43.231 42.059 0.042 0.000 1.174 369 L HN -0.059 nan 8.230 nan 0.000 0.438 370 P HA 0.117 nan 4.420 nan 0.000 0.271 370 P C 0.371 177.663 177.300 -0.013 0.000 1.216 370 P CA 0.542 63.626 63.100 -0.026 0.000 0.776 370 P CB 1.090 32.783 31.700 -0.012 0.000 0.881 371 G N 2.825 111.615 108.800 -0.017 0.000 2.552 371 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.265 371 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.265 371 G C 0.896 175.777 174.900 -0.032 0.000 1.234 371 G CA 0.107 45.209 45.100 0.004 0.000 0.944 371 G HN 0.432 nan 8.290 nan 0.000 0.568 372 I N 1.711 122.219 120.570 -0.103 0.000 2.394 372 I HA 0.181 4.351 4.170 -0.000 0.000 0.251 372 I C 2.362 178.323 176.117 -0.261 0.000 1.136 372 I CA 1.759 62.895 61.300 -0.273 0.000 1.425 372 I CB -0.427 37.154 38.000 -0.699 0.000 1.079 372 I HN 1.949 nan 8.210 nan 0.000 0.425 373 G N -0.130 108.566 108.800 -0.173 0.000 2.138 373 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.193 373 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.193 373 G C 0.632 175.547 174.900 0.025 0.000 0.998 373 G CA -0.218 44.853 45.100 -0.048 0.000 0.668 373 G HN 0.332 nan 8.290 nan 0.000 0.516 374 F N 0.661 120.685 119.950 0.123 0.000 2.202 374 F HA -0.040 4.487 4.527 -0.000 0.000 0.301 374 F C 2.532 178.357 175.800 0.041 0.000 1.082 374 F CA 1.414 59.493 58.000 0.132 0.000 1.313 374 F CB 0.026 39.159 39.000 0.221 0.000 1.024 374 F HN 0.246 nan 8.300 nan 0.000 0.495 375 E N 0.211 120.455 120.200 0.072 0.000 2.209 375 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 375 E C 2.350 178.883 176.600 -0.112 0.000 0.993 375 E CA 1.021 57.231 56.400 -0.316 0.000 0.819 375 E CB -0.748 28.695 29.700 -0.428 0.000 0.745 375 E HN 0.376 nan 8.360 nan 0.000 0.477 376 G N 0.237 109.043 108.800 0.009 0.000 2.559 376 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.216 376 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.216 376 G C 0.628 175.572 174.900 0.074 0.000 1.126 376 G CA 0.028 45.152 45.100 0.039 0.000 0.778 376 G HN 0.097 nan 8.290 nan 0.000 0.543 377 K N 1.277 121.744 120.400 0.112 0.000 2.357 377 K HA 0.288 4.608 4.320 -0.000 0.000 0.251 377 K C 1.749 178.409 176.600 0.099 0.000 1.069 377 K CA 0.151 56.501 56.287 0.106 0.000 0.994 377 K CB 0.647 33.225 32.500 0.129 0.000 1.411 377 K HN 0.149 nan 8.250 nan 0.000 0.450 378 S N 2.707 118.456 115.700 0.083 0.000 2.368 378 S HA -0.273 4.197 4.470 -0.000 0.000 0.226 378 S C 1.417 176.041 174.600 0.039 0.000 1.044 378 S CA 1.949 60.204 58.200 0.092 0.000 1.062 378 S CB -0.385 62.853 63.200 0.062 0.000 0.931 378 S HN 0.813 nan 8.310 nan 0.000 0.440 379 D N 1.292 121.686 120.400 -0.011 0.000 2.218 379 D HA -0.091 4.549 4.640 -0.000 0.000 0.204 379 D C 2.032 178.240 176.300 -0.154 0.000 0.976 379 D CA 0.887 54.843 54.000 -0.073 0.000 0.853 379 D CB -0.415 40.339 40.800 -0.076 0.000 0.939 379 D HN 0.514 nan 8.370 nan 0.000 0.481 380 L N -0.932 120.203 121.223 -0.146 0.000 2.145 380 L HA -0.084 4.255 4.340 -0.000 0.000 0.201 380 L C 2.510 179.253 176.870 -0.212 0.000 1.075 380 L CA 0.494 55.167 54.840 -0.278 0.000 0.773 380 L CB -0.303 41.621 42.059 -0.224 0.000 0.936 380 L HN -0.118 nan 8.230 nan 0.000 0.451 381 Y N 1.364 121.554 120.300 -0.183 0.000 2.256 381 Y HA -0.319 4.231 4.550 -0.000 0.000 0.288 381 Y C 2.598 178.382 175.900 -0.193 0.000 1.155 381 Y CA 1.930 59.918 58.100 -0.186 0.000 1.203 381 Y CB -0.257 38.164 38.460 -0.065 0.000 0.980 381 Y HN 0.134 nan 8.280 nan 0.000 0.530 382 K N 0.011 120.268 120.400 -0.238 0.000 2.032 382 K HA -0.271 4.049 4.320 -0.000 0.000 0.209 382 K C 1.992 178.408 176.600 -0.307 0.000 1.048 382 K CA 2.003 58.129 56.287 -0.267 0.000 0.927 382 K CB -0.172 32.244 32.500 -0.139 0.000 0.712 382 K HN 0.209 nan 8.250 nan 0.000 0.441 383 E N 0.447 120.479 120.200 -0.282 0.000 2.077 383 E HA -0.128 4.222 4.350 -0.000 0.000 0.193 383 E C 1.956 178.391 176.600 -0.276 0.000 0.989 383 E CA 1.595 57.854 56.400 -0.234 0.000 0.800 383 E CB -0.017 29.539 29.700 -0.240 0.000 0.746 383 E HN 0.349 nan 8.360 nan 0.000 0.452 384 M N 0.284 119.617 119.600 -0.445 0.000 2.099 384 M HA -0.144 4.336 4.480 -0.000 0.000 0.262 384 M C 2.108 178.063 176.300 -0.574 0.000 1.067 384 M CA 1.763 56.681 55.300 -0.637 0.000 1.124 384 M CB -0.411 31.497 32.600 -1.154 0.000 1.353 384 M HN 0.013 nan 8.290 nan 0.000 0.410 385 K N 0.593 120.562 120.400 -0.718 0.000 2.362 385 K HA 0.069 4.389 4.320 -0.000 0.000 0.200 385 K C 1.772 178.256 176.600 -0.194 0.000 1.046 385 K CA 1.241 57.275 56.287 -0.422 0.000 0.952 385 K CB -0.294 31.821 32.500 -0.641 0.000 0.753 385 K HN 0.217 nan 8.250 nan 0.000 0.466 386 A N 1.515 124.210 122.820 -0.207 0.000 2.014 386 A HA -0.022 4.298 4.320 -0.000 0.000 0.218 386 A C 2.068 179.625 177.584 -0.044 0.000 1.163 386 A CA 0.762 52.735 52.037 -0.107 0.000 0.652 386 A CB -0.324 18.611 19.000 -0.108 0.000 0.808 386 A HN 0.337 nan 8.150 nan 0.000 0.449 387 L N -1.344 119.862 121.223 -0.028 0.000 2.068 387 L HA 0.410 4.750 4.340 -0.000 0.000 0.204 387 L C 0.767 177.687 176.870 0.082 0.000 1.076 387 L CA 1.739 56.603 54.840 0.040 0.000 0.753 387 L CB -0.242 41.864 42.059 0.079 0.000 0.910 387 L HN 0.413 nan 8.230 nan 0.000 0.439 388 A N -1.146 121.758 122.820 0.139 0.000 2.577 388 A HA 0.654 4.974 4.320 -0.000 0.000 0.297 388 A C -0.886 176.815 177.584 0.195 0.000 1.060 388 A CA -0.510 51.616 52.037 0.149 0.000 0.697 388 A CB 1.028 20.118 19.000 0.151 0.000 1.281 388 A HN 0.229 nan 8.150 nan 0.000 0.402 389 E N 0.000 120.278 120.200 0.129 0.000 2.725 389 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 389 E CA 0.000 56.486 56.400 0.143 0.000 0.976 389 E CB 0.000 29.758 29.700 0.097 0.000 0.812 389 E HN 0.000 nan 8.360 nan 0.000 0.440