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 2vl7_1_A DATA FIRST_RESID 9 DATA SEQUENCE RQWQAEKLGE AINALKHGKT LLLNAKPGLG KTVFVEVLGM QLKKKVLIFT DATA SEQUENCE RTHSQLDSIY KNAKLLGLKT GFLXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX RANLKDKDVI AMTYPYLFQK DATA SEQUENCE PIRNSVFcNK DDcLKLEDYL IVIDEAHNLL EADKWFTRKI SRKMLERALK DATA SEQUENCE EIEIVERLNR IDAKKVKDYI NLLIDYMSKL IKDGRcHELS LMPLPDRETN DATA SEQUENCE GELIVVTRAY LNIDEGPVKK SSLKSLLKFV EMKGDLYNcN GSLVKVPSDV DATA SEQUENCE NQLIEDALNV KTFKVLMSGT LPESLTLTNS YKIVVNESXG RGEYYYcPNV DATA SEQUENCE TSELRKRNSN IPIYSILLKR IYENSSKSVL VFFPSYEMLE SVRIHLSGIP DATA SEQUENCE VIEENKKTRH EEVLELMKTG KYLVMLVMXX XXXXXXXXXX XXXLFESLVL DATA SEQUENCE AGLPYPNVSD DMVRKRIERL SKLTGKDEDS IIHDLTAIVI KQTIGRAFRD DATA SEQUENCE PNDYVKIYLc DSRYREYFAD LGISEKEIKL FA 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.253 176.300 -0.078 0.000 0.893 9 R CA 0.000 56.015 56.100 -0.141 0.000 0.921 9 R CB 0.000 30.265 30.300 -0.059 0.000 0.687 10 Q N -0.189 119.634 119.800 0.039 0.000 2.165 10 Q HA -0.017 4.331 4.340 0.014 0.000 0.197 10 Q C 1.583 177.622 176.000 0.066 0.000 0.952 10 Q CA 1.350 57.189 55.803 0.060 0.000 0.848 10 Q CB 0.019 28.825 28.738 0.114 0.000 0.931 10 Q HN 0.492 nan 8.270 nan 0.000 0.470 11 W N 1.358 122.672 121.300 0.024 0.000 2.402 11 W HA -0.066 4.603 4.660 0.015 0.000 0.286 11 W C 1.126 177.665 176.519 0.034 0.000 1.221 11 W CA 0.461 57.808 57.345 0.004 0.000 1.257 11 W CB -0.529 28.906 29.460 -0.043 0.000 1.120 11 W HN 0.106 nan 8.180 nan 0.000 0.551 12 Q N 1.481 120.666 119.800 -1.025 0.000 2.045 12 Q HA -0.202 4.147 4.340 0.014 0.000 0.206 12 Q C 2.640 178.576 176.000 -0.108 0.000 0.991 12 Q CA 2.761 58.099 55.803 -0.774 0.000 0.851 12 Q CB -0.927 27.422 28.738 -0.647 0.000 0.911 12 Q HN 0.466 nan 8.270 nan 0.000 0.418 13 A N 1.417 124.175 122.820 -0.103 0.000 1.930 13 A HA -0.165 4.163 4.320 0.014 0.000 0.215 13 A C 1.955 179.565 177.584 0.044 0.000 1.176 13 A CA 1.341 53.367 52.037 -0.019 0.000 0.632 13 A CB -0.358 18.622 19.000 -0.033 0.000 0.819 13 A HN 0.552 nan 8.150 nan 0.000 0.445 14 E N -0.730 119.510 120.200 0.067 0.000 2.158 14 E HA -0.120 4.238 4.350 0.014 0.000 0.191 14 E C 1.125 177.808 176.600 0.139 0.000 0.982 14 E CA 0.876 57.333 56.400 0.096 0.000 0.823 14 E CB -0.134 29.627 29.700 0.102 0.000 0.766 14 E HN 0.218 nan 8.360 nan 0.000 0.468 15 K N 0.434 120.956 120.400 0.204 0.000 2.393 15 K HA 0.097 4.426 4.320 0.014 0.000 0.193 15 K C 1.856 178.673 176.600 0.361 0.000 1.026 15 K CA -0.008 56.434 56.287 0.257 0.000 1.064 15 K CB 0.024 32.677 32.500 0.255 0.000 0.833 15 K HN 0.162 nan 8.250 nan 0.000 0.521 16 L N 0.954 122.380 121.223 0.339 0.000 1.989 16 L HA -0.093 4.256 4.340 0.014 0.000 0.211 16 L C 2.067 178.995 176.870 0.095 0.000 1.071 16 L CA 2.181 57.144 54.840 0.204 0.000 0.749 16 L CB -0.998 41.073 42.059 0.020 0.000 0.890 16 L HN 0.247 nan 8.230 nan 0.000 0.431 17 G N -1.539 107.302 108.800 0.069 0.000 2.442 17 G HA2 -0.321 3.647 3.960 0.014 0.000 0.219 17 G HA3 -0.321 3.647 3.960 0.014 0.000 0.219 17 G C 1.500 176.423 174.900 0.039 0.000 1.141 17 G CA 0.828 45.948 45.100 0.033 0.000 0.763 17 G HN 0.540 nan 8.290 nan 0.000 0.554 18 E N 0.385 120.633 120.200 0.081 0.000 2.051 18 E HA -0.063 4.295 4.350 0.014 0.000 0.192 18 E C 2.811 179.435 176.600 0.040 0.000 0.991 18 E CA 1.001 57.440 56.400 0.065 0.000 0.799 18 E CB -0.224 29.563 29.700 0.145 0.000 0.748 18 E HN 0.340 nan 8.360 nan 0.000 0.449 19 A N 1.339 124.245 122.820 0.143 0.000 1.877 19 A HA -0.164 4.164 4.320 0.014 0.000 0.216 19 A C 2.131 179.723 177.584 0.015 0.000 1.186 19 A CA 1.237 53.367 52.037 0.155 0.000 0.620 19 A CB -0.540 18.673 19.000 0.355 0.000 0.822 19 A HN 0.304 nan 8.150 nan 0.000 0.443 20 I N 0.869 121.419 120.570 -0.032 0.000 2.118 20 I HA -0.248 3.931 4.170 0.014 0.000 0.241 20 I C 2.020 178.078 176.117 -0.099 0.000 1.070 20 I CA 1.612 62.840 61.300 -0.120 0.000 1.327 20 I CB -1.654 36.277 38.000 -0.115 0.000 1.034 20 I HN 0.322 nan 8.210 nan 0.000 0.405 21 N N 0.852 119.527 118.700 -0.041 0.000 2.188 21 N HA -0.063 4.685 4.740 0.014 0.000 0.184 21 N C 1.910 177.442 175.510 0.037 0.000 1.018 21 N CA 1.425 54.496 53.050 0.036 0.000 0.858 21 N CB -0.215 38.286 38.487 0.024 0.000 0.989 21 N HN 0.362 nan 8.380 nan 0.000 0.426 22 A N 1.346 124.086 122.820 -0.134 0.000 1.873 22 A HA -0.120 4.209 4.320 0.014 0.000 0.218 22 A C 2.371 179.951 177.584 -0.008 0.000 1.193 22 A CA 1.171 53.085 52.037 -0.205 0.000 0.629 22 A CB -0.877 17.928 19.000 -0.325 0.000 0.826 22 A HN 0.239 nan 8.150 nan 0.000 0.447 23 L N -0.968 120.244 121.223 -0.018 0.000 2.056 23 L HA -0.166 4.182 4.340 0.014 0.000 0.207 23 L C 2.571 179.478 176.870 0.061 0.000 1.078 23 L CA 1.589 56.437 54.840 0.014 0.000 0.749 23 L CB -0.435 41.504 42.059 -0.201 0.000 0.901 23 L HN 0.342 nan 8.230 nan 0.000 0.433 24 K N -0.640 119.720 120.400 -0.067 0.000 2.209 24 K HA -0.173 4.156 4.320 0.014 0.000 0.204 24 K C 1.360 177.923 176.600 -0.061 0.000 1.048 24 K CA 1.264 57.531 56.287 -0.033 0.000 0.940 24 K CB -0.139 32.273 32.500 -0.148 0.000 0.729 24 K HN 0.407 nan 8.250 nan 0.000 0.451 25 H N -1.368 117.725 119.070 0.038 0.000 2.517 25 H HA 0.126 4.690 4.556 0.014 0.000 0.282 25 H C 0.828 176.190 175.328 0.057 0.000 1.023 25 H CA 0.520 56.588 56.048 0.033 0.000 1.169 25 H CB 0.813 30.567 29.762 -0.012 0.000 1.454 25 H HN 0.415 nan 8.280 nan 0.000 0.556 26 G N 0.322 109.224 108.800 0.171 0.000 2.157 26 G HA2 -0.253 3.716 3.960 0.014 0.000 0.239 26 G HA3 -0.253 3.716 3.960 0.014 0.000 0.239 26 G C 0.130 175.116 174.900 0.145 0.000 0.982 26 G CA -0.435 44.754 45.100 0.148 0.000 0.650 26 G HN 0.138 nan 8.290 nan 0.000 0.527 27 K N 0.939 121.429 120.400 0.151 0.000 2.154 27 K HA 0.497 4.825 4.320 0.014 0.000 0.264 27 K C 0.213 176.914 176.600 0.168 0.000 1.008 27 K CA -0.155 56.222 56.287 0.151 0.000 0.937 27 K CB 0.910 33.502 32.500 0.153 0.000 1.002 27 K HN 0.103 nan 8.250 nan 0.000 0.469 28 T N 2.748 117.400 114.554 0.163 0.000 2.749 28 T HA 0.162 4.520 4.350 0.014 0.000 0.295 28 T C -0.026 174.788 174.700 0.190 0.000 0.936 28 T CA -0.523 61.677 62.100 0.166 0.000 1.060 28 T CB 0.240 69.191 68.868 0.138 0.000 0.904 28 T HN 0.213 nan 8.240 nan 0.000 0.500 29 L N 5.656 126.999 121.223 0.200 0.000 2.331 29 L HA 0.455 4.804 4.340 0.014 0.000 0.278 29 L C -0.806 176.182 176.870 0.196 0.000 1.106 29 L CA -0.056 54.919 54.840 0.225 0.000 0.824 29 L CB 0.220 42.415 42.059 0.227 0.000 1.142 29 L HN 0.552 nan 8.230 nan 0.000 0.443 30 L N 6.311 127.640 121.223 0.177 0.000 2.313 30 L HA 0.489 4.838 4.340 0.014 0.000 0.283 30 L C -0.971 175.969 176.870 0.116 0.000 1.013 30 L CA -0.773 54.144 54.840 0.129 0.000 0.816 30 L CB 1.697 43.807 42.059 0.086 0.000 1.236 30 L HN 0.487 nan 8.230 nan 0.000 0.419 31 L N 3.919 125.206 121.223 0.107 0.000 2.372 31 L HA 0.452 4.801 4.340 0.014 0.000 0.274 31 L C -0.721 176.157 176.870 0.013 0.000 0.988 31 L CA -0.114 54.766 54.840 0.067 0.000 0.833 31 L CB 1.640 43.770 42.059 0.119 0.000 1.236 31 L HN 0.518 nan 8.230 nan 0.000 0.410 32 N N 3.944 122.613 118.700 -0.051 0.000 2.419 32 N HA 0.823 5.571 4.740 0.014 0.000 0.277 32 N C -1.315 174.073 175.510 -0.203 0.000 1.006 32 N CA -0.040 52.959 53.050 -0.084 0.000 0.923 32 N CB 1.480 39.927 38.487 -0.068 0.000 1.140 32 N HN 0.778 nan 8.380 nan 0.000 0.488 33 A N 3.164 125.862 122.820 -0.202 0.000 2.497 33 A HA 0.243 4.571 4.320 0.014 0.000 0.280 33 A C -0.502 176.972 177.584 -0.184 0.000 1.065 33 A CA -0.823 51.013 52.037 -0.335 0.000 0.781 33 A CB 0.658 19.359 19.000 -0.500 0.000 1.289 33 A HN 0.684 nan 8.150 nan 0.000 0.415 34 K N 2.646 122.947 120.400 -0.166 0.000 2.518 34 K HA 0.144 4.472 4.320 0.014 0.000 0.276 34 K C -2.284 174.279 176.600 -0.062 0.000 0.974 34 K CA -0.864 55.368 56.287 -0.092 0.000 0.986 34 K CB 0.229 32.688 32.500 -0.067 0.000 0.901 34 K HN 0.328 nan 8.250 nan 0.000 0.497 35 P HA -0.088 nan 4.420 nan 0.000 0.261 35 P C 0.235 177.544 177.300 0.016 0.000 1.173 35 P CA 1.242 64.339 63.100 -0.005 0.000 0.760 35 P CB 0.447 32.132 31.700 -0.024 0.000 0.783 36 G N 2.236 111.065 108.800 0.048 0.000 2.232 36 G HA2 -0.273 3.696 3.960 0.014 0.000 0.226 36 G HA3 -0.273 3.696 3.960 0.014 0.000 0.226 36 G C 0.877 175.843 174.900 0.109 0.000 0.996 36 G CA 0.071 45.215 45.100 0.073 0.000 0.626 36 G HN 0.479 nan 8.290 nan 0.000 0.509 37 L N 0.934 122.212 121.223 0.090 0.000 2.275 37 L HA 0.349 4.697 4.340 0.014 0.000 0.215 37 L C 2.051 179.184 176.870 0.438 0.000 1.119 37 L CA 1.312 56.255 54.840 0.171 0.000 0.790 37 L CB -0.255 41.693 42.059 -0.184 0.000 0.919 37 L HN 1.302 nan 8.230 nan 0.000 0.443 38 G N 0.102 109.090 108.800 0.313 0.000 2.356 38 G HA2 -0.232 3.737 3.960 0.014 0.000 0.233 38 G HA3 -0.232 3.737 3.960 0.014 0.000 0.233 38 G C 0.620 175.780 174.900 0.433 0.000 1.105 38 G CA 0.250 45.544 45.100 0.322 0.000 0.861 38 G HN 0.254 nan 8.290 nan 0.000 0.493 39 K N -0.643 119.975 120.400 0.364 0.000 2.020 39 K HA -0.131 4.197 4.320 0.014 0.000 0.212 39 K C 2.675 179.486 176.600 0.352 0.000 1.050 39 K CA 2.104 58.620 56.287 0.380 0.000 0.929 39 K CB -0.281 32.350 32.500 0.218 0.000 0.714 39 K HN 0.375 nan 8.250 nan 0.000 0.443 40 T N 0.974 115.670 114.554 0.237 0.000 2.737 40 T HA -0.124 4.234 4.350 0.014 0.000 0.269 40 T C 1.942 176.741 174.700 0.164 0.000 1.040 40 T CA 1.376 63.584 62.100 0.180 0.000 1.142 40 T CB -0.169 68.774 68.868 0.125 0.000 0.861 40 T HN -0.023 nan 8.240 nan 0.000 0.456 41 V N 0.670 120.685 119.914 0.167 0.000 2.453 41 V HA -0.057 4.071 4.120 0.014 0.000 0.247 41 V C 1.899 178.053 176.094 0.100 0.000 1.048 41 V CA 1.302 63.666 62.300 0.105 0.000 1.049 41 V CB -0.709 31.162 31.823 0.079 0.000 0.672 41 V HN 0.438 nan 8.190 nan 0.000 0.457 42 F N 0.781 120.736 119.950 0.007 0.000 2.113 42 F HA -0.142 4.393 4.527 0.014 0.000 0.297 42 F C 2.194 178.008 175.800 0.024 0.000 1.103 42 F CA 1.689 59.661 58.000 -0.046 0.000 1.248 42 F CB -0.177 38.821 39.000 -0.003 0.000 0.999 42 F HN -0.054 nan 8.300 nan 0.000 0.475 43 V N 0.207 120.256 119.914 0.224 0.000 2.759 43 V HA -0.216 3.912 4.120 0.014 0.000 0.256 43 V C 2.086 178.181 176.094 0.002 0.000 1.080 43 V CA 1.891 64.256 62.300 0.108 0.000 1.101 43 V CB -0.547 31.406 31.823 0.218 0.000 0.698 43 V HN 0.370 nan 8.190 nan 0.000 0.477 44 E N -0.286 119.919 120.200 0.009 0.000 2.046 44 E HA -0.136 4.222 4.350 0.014 0.000 0.190 44 E C 2.286 178.843 176.600 -0.073 0.000 0.982 44 E CA 1.233 57.627 56.400 -0.011 0.000 0.800 44 E CB -0.094 29.615 29.700 0.015 0.000 0.756 44 E HN 0.417 nan 8.360 nan 0.000 0.449 45 V N 1.527 121.361 119.914 -0.134 0.000 2.332 45 V HA -0.261 3.867 4.120 0.014 0.000 0.248 45 V C 2.330 178.280 176.094 -0.239 0.000 1.055 45 V CA 1.278 63.465 62.300 -0.189 0.000 1.038 45 V CB -0.415 31.261 31.823 -0.244 0.000 0.651 45 V HN 0.243 nan 8.190 nan 0.000 0.450 46 L N 1.279 122.293 121.223 -0.350 0.000 2.021 46 L HA -0.164 4.184 4.340 0.014 0.000 0.215 46 L C 2.431 179.200 176.870 -0.169 0.000 1.074 46 L CA 2.527 57.175 54.840 -0.320 0.000 0.760 46 L CB -1.448 40.413 42.059 -0.330 0.000 0.889 46 L HN 0.332 nan 8.230 nan 0.000 0.433 47 G N -1.401 107.344 108.800 -0.092 0.000 2.418 47 G HA2 -0.302 3.666 3.960 0.014 0.000 0.217 47 G HA3 -0.302 3.666 3.960 0.014 0.000 0.217 47 G C 1.547 176.425 174.900 -0.036 0.000 1.158 47 G CA 1.087 46.171 45.100 -0.026 0.000 0.771 47 G HN 0.424 nan 8.290 nan 0.000 0.545 48 M N -0.341 119.224 119.600 -0.058 0.000 2.229 48 M HA 0.009 4.497 4.480 0.014 0.000 0.264 48 M C 2.497 178.759 176.300 -0.063 0.000 1.063 48 M CA 1.310 56.580 55.300 -0.051 0.000 1.114 48 M CB -0.021 32.547 32.600 -0.053 0.000 1.387 48 M HN 0.239 nan 8.290 nan 0.000 0.420 49 Q N 0.807 120.550 119.800 -0.096 0.000 2.245 49 Q HA 0.039 4.387 4.340 0.014 0.000 0.201 49 Q C 1.542 177.479 176.000 -0.104 0.000 0.955 49 Q CA 1.255 56.995 55.803 -0.104 0.000 0.870 49 Q CB -0.053 28.601 28.738 -0.140 0.000 0.945 49 Q HN 0.524 nan 8.270 nan 0.000 0.461 50 L N -0.152 121.003 121.223 -0.113 0.000 2.558 50 L HA 0.140 4.488 4.340 0.014 0.000 0.225 50 L C 0.195 177.080 176.870 0.024 0.000 1.128 50 L CA 0.268 55.042 54.840 -0.110 0.000 0.868 50 L CB 0.119 42.032 42.059 -0.242 0.000 1.006 50 L HN 0.166 nan 8.230 nan 0.000 0.454 51 K N 0.083 120.487 120.400 0.008 0.000 3.192 51 K HA -0.135 4.194 4.320 0.014 0.000 0.278 51 K C -0.481 176.138 176.600 0.032 0.000 1.164 51 K CA 0.551 56.847 56.287 0.017 0.000 0.816 51 K CB -0.950 31.560 32.500 0.015 0.000 1.256 51 K HN 0.092 nan 8.250 nan 0.000 0.497 52 K N 1.206 121.636 120.400 0.050 0.000 2.259 52 K HA 0.377 4.705 4.320 0.014 0.000 0.249 52 K C 0.122 176.732 176.600 0.016 0.000 0.942 52 K CA -0.707 55.601 56.287 0.034 0.000 0.816 52 K CB 1.604 34.188 32.500 0.139 0.000 1.155 52 K HN 0.021 nan 8.250 nan 0.000 0.428 53 K N 0.645 121.017 120.400 -0.046 0.000 2.219 53 K HA 0.244 4.572 4.320 0.014 0.000 0.258 53 K C -0.067 176.674 176.600 0.235 0.000 1.008 53 K CA -0.508 55.811 56.287 0.053 0.000 0.928 53 K CB 0.586 33.076 32.500 -0.017 0.000 0.983 53 K HN 0.166 nan 8.250 nan 0.000 0.484 54 V N 2.762 122.820 119.914 0.240 0.000 2.472 54 V HA 0.286 4.415 4.120 0.014 0.000 0.290 54 V C -0.751 175.420 176.094 0.128 0.000 1.037 54 V CA -0.883 61.531 62.300 0.191 0.000 0.908 54 V CB 1.210 33.091 31.823 0.098 0.000 0.985 54 V HN 0.465 nan 8.190 nan 0.000 0.454 55 L N 6.735 127.969 121.223 0.017 0.000 2.388 55 L HA 0.623 4.972 4.340 0.014 0.000 0.267 55 L C -0.729 175.969 176.870 -0.287 0.000 0.995 55 L CA 0.156 54.826 54.840 -0.283 0.000 0.864 55 L CB 0.990 42.745 42.059 -0.507 0.000 1.216 55 L HN 0.556 nan 8.230 nan 0.000 0.430 56 I N 5.098 125.491 120.570 -0.295 0.000 2.321 56 I HA 0.335 4.514 4.170 0.014 0.000 0.291 56 I C -0.788 175.139 176.117 -0.316 0.000 0.998 56 I CA -0.221 60.979 61.300 -0.166 0.000 1.227 56 I CB 0.909 38.886 38.000 -0.039 0.000 1.368 56 I HN 0.423 nan 8.210 nan 0.000 0.466 57 F N 4.366 124.371 119.950 0.091 0.000 2.404 57 F HA 0.467 5.003 4.527 0.015 0.000 0.354 57 F C 0.655 176.502 175.800 0.077 0.000 1.122 57 F CA -0.276 57.794 58.000 0.116 0.000 1.080 57 F CB 1.737 40.892 39.000 0.259 0.000 1.131 57 F HN 0.329 nan 8.300 nan 0.000 0.471 58 T N 2.105 116.631 114.554 -0.047 0.000 2.888 58 T HA 0.319 4.677 4.350 0.014 0.000 0.288 58 T C 0.992 175.116 174.700 -0.960 0.000 1.063 58 T CA -0.564 61.338 62.100 -0.330 0.000 1.010 58 T CB 1.847 70.623 68.868 -0.153 0.000 1.214 58 T HN 0.730 nan 8.240 nan 0.000 0.533 59 R N 0.095 120.076 120.500 -0.865 0.000 2.055 59 R HA 0.083 4.431 4.340 0.014 0.000 0.226 59 R C 0.692 176.777 176.300 -0.359 0.000 1.135 59 R CA 1.391 57.034 56.100 -0.763 0.000 0.959 59 R CB -0.319 29.860 30.300 -0.202 0.000 0.854 59 R HN 0.728 nan 8.270 nan 0.000 0.431 60 T N -2.721 111.707 114.554 -0.209 0.000 2.932 60 T HA 0.214 4.572 4.350 0.014 0.000 0.289 60 T C 0.335 174.976 174.700 -0.098 0.000 1.039 60 T CA -0.775 61.282 62.100 -0.072 0.000 1.024 60 T CB 1.649 70.514 68.868 -0.005 0.000 1.090 60 T HN 0.218 nan 8.240 nan 0.000 0.496 61 H N 0.628 119.654 119.070 -0.073 0.000 2.491 61 H HA 0.071 4.635 4.556 0.014 0.000 0.290 61 H C 2.465 177.742 175.328 -0.084 0.000 1.050 61 H CA 1.605 57.606 56.048 -0.078 0.000 1.309 61 H CB -0.067 29.651 29.762 -0.075 0.000 1.392 61 H HN 0.670 nan 8.280 nan 0.000 0.554 62 S N 0.454 116.178 115.700 0.040 0.000 2.368 62 S HA -0.222 4.256 4.470 0.014 0.000 0.225 62 S C 1.876 176.468 174.600 -0.012 0.000 1.030 62 S CA 1.348 59.548 58.200 0.000 0.000 0.999 62 S CB 0.016 63.213 63.200 -0.004 0.000 0.844 62 S HN 0.518 nan 8.310 nan 0.000 0.459 63 Q N -0.114 119.673 119.800 -0.022 0.000 2.230 63 Q HA 0.072 4.420 4.340 0.014 0.000 0.202 63 Q C 2.053 178.039 176.000 -0.022 0.000 0.963 63 Q CA 0.980 56.772 55.803 -0.018 0.000 0.866 63 Q CB -0.237 28.485 28.738 -0.028 0.000 0.931 63 Q HN 0.390 nan 8.270 nan 0.000 0.452 64 L N 1.133 122.322 121.223 -0.057 0.000 2.083 64 L HA -0.196 4.153 4.340 0.014 0.000 0.209 64 L C 1.604 178.467 176.870 -0.011 0.000 1.083 64 L CA 1.731 56.537 54.840 -0.057 0.000 0.752 64 L CB -0.356 41.627 42.059 -0.126 0.000 0.899 64 L HN 0.215 nan 8.230 nan 0.000 0.433 65 D N -1.344 119.043 120.400 -0.021 0.000 2.117 65 D HA -0.125 4.523 4.640 0.014 0.000 0.198 65 D C 2.119 178.475 176.300 0.093 0.000 0.982 65 D CA 1.543 55.568 54.000 0.042 0.000 0.828 65 D CB 0.124 40.928 40.800 0.006 0.000 0.967 65 D HN 0.303 nan 8.370 nan 0.000 0.464 66 S N 1.117 116.843 115.700 0.043 0.000 2.370 66 S HA -0.150 4.328 4.470 0.014 0.000 0.226 66 S C 2.256 176.883 174.600 0.045 0.000 1.033 66 S CA 0.670 58.890 58.200 0.034 0.000 1.011 66 S CB -0.270 62.946 63.200 0.028 0.000 0.852 66 S HN 0.261 nan 8.310 nan 0.000 0.457 67 I N 0.389 120.997 120.570 0.064 0.000 2.226 67 I HA -0.208 3.970 4.170 0.014 0.000 0.245 67 I C 2.396 178.581 176.117 0.113 0.000 1.100 67 I CA 1.475 62.821 61.300 0.077 0.000 1.374 67 I CB -0.411 37.630 38.000 0.067 0.000 1.057 67 I HN 0.300 nan 8.210 nan 0.000 0.413 68 Y N 2.156 122.471 120.300 0.025 0.000 2.224 68 Y HA -0.200 4.358 4.550 0.014 0.000 0.289 68 Y C 2.142 178.064 175.900 0.035 0.000 1.146 68 Y CA 1.468 59.598 58.100 0.049 0.000 1.182 68 Y CB -0.347 38.153 38.460 0.066 0.000 0.983 68 Y HN 0.004 nan 8.280 nan 0.000 0.524 69 K N -0.006 120.238 120.400 -0.261 0.000 2.432 69 K HA -0.043 4.286 4.320 0.014 0.000 0.196 69 K C 1.121 177.615 176.600 -0.176 0.000 1.038 69 K CA 0.868 56.949 56.287 -0.343 0.000 0.986 69 K CB 0.027 32.416 32.500 -0.185 0.000 0.782 69 K HN 0.378 nan 8.250 nan 0.000 0.485 70 N N 0.519 119.167 118.700 -0.086 0.000 2.499 70 N HA 0.029 4.777 4.740 0.014 0.000 0.182 70 N C 1.642 177.138 175.510 -0.024 0.000 1.034 70 N CA 0.810 53.839 53.050 -0.034 0.000 0.882 70 N CB -0.239 38.254 38.487 0.010 0.000 1.125 70 N HN 0.051 nan 8.380 nan 0.000 0.436 71 A N 1.826 124.643 122.820 -0.005 0.000 1.902 71 A HA -0.154 4.175 4.320 0.014 0.000 0.217 71 A C 2.140 179.722 177.584 -0.004 0.000 1.181 71 A CA 1.486 53.532 52.037 0.015 0.000 0.623 71 A CB -0.472 18.562 19.000 0.057 0.000 0.818 71 A HN 0.238 nan 8.150 nan 0.000 0.443 72 K N -0.195 120.178 120.400 -0.045 0.000 2.032 72 K HA -0.170 4.159 4.320 0.014 0.000 0.209 72 K C 1.646 178.215 176.600 -0.051 0.000 1.048 72 K CA 1.803 58.056 56.287 -0.057 0.000 0.927 72 K CB -0.389 32.007 32.500 -0.174 0.000 0.712 72 K HN 0.525 nan 8.250 nan 0.000 0.441 73 L N -0.483 120.701 121.223 -0.066 0.000 2.610 73 L HA 0.081 4.429 4.340 0.014 0.000 0.232 73 L C 1.112 177.966 176.870 -0.026 0.000 1.149 73 L CA 1.099 55.912 54.840 -0.044 0.000 0.872 73 L CB -0.119 41.911 42.059 -0.048 0.000 0.992 73 L HN 0.052 nan 8.230 nan 0.000 0.447 74 L N 0.554 121.765 121.223 -0.020 0.000 2.667 74 L HA 0.428 4.777 4.340 0.014 0.000 0.232 74 L C 1.387 178.252 176.870 -0.009 0.000 1.138 74 L CA 0.355 55.187 54.840 -0.014 0.000 0.921 74 L CB -0.371 41.682 42.059 -0.010 0.000 1.180 74 L HN 0.578 nan 8.230 nan 0.000 0.487 75 G N 1.262 110.058 108.800 -0.007 0.000 2.198 75 G HA2 -0.279 3.689 3.960 0.014 0.000 0.260 75 G HA3 -0.279 3.689 3.960 0.014 0.000 0.260 75 G C 0.085 174.989 174.900 0.007 0.000 1.025 75 G CA 0.058 45.158 45.100 -0.001 0.000 0.769 75 G HN 0.264 nan 8.290 nan 0.000 0.507 76 L N -0.432 120.799 121.223 0.013 0.000 2.325 76 L HA 0.446 4.795 4.340 0.014 0.000 0.279 76 L C 0.722 177.616 176.870 0.039 0.000 1.054 76 L CA -0.846 54.008 54.840 0.023 0.000 0.804 76 L CB 1.217 43.291 42.059 0.025 0.000 1.200 76 L HN 0.046 nan 8.230 nan 0.000 0.436 77 K N 1.636 122.058 120.400 0.037 0.000 2.312 77 K HA 0.298 4.626 4.320 0.014 0.000 0.287 77 K C -0.183 176.448 176.600 0.052 0.000 1.062 77 K CA -0.085 56.228 56.287 0.042 0.000 0.934 77 K CB 1.131 33.646 32.500 0.025 0.000 1.027 77 K HN 0.468 nan 8.250 nan 0.000 0.478 78 T N 1.041 115.640 114.554 0.076 0.000 2.916 78 T HA 0.755 5.113 4.350 0.014 0.000 0.292 78 T C -0.689 174.026 174.700 0.025 0.000 1.055 78 T CA -0.672 61.482 62.100 0.089 0.000 1.009 78 T CB 1.498 70.479 68.868 0.187 0.000 1.118 78 T HN 0.690 nan 8.240 nan 0.000 0.497 79 G N 2.036 110.820 108.800 -0.027 0.000 2.704 79 G HA2 0.692 4.660 3.960 0.014 0.000 0.293 79 G HA3 0.692 4.660 3.960 0.014 0.000 0.293 79 G C -1.560 173.248 174.900 -0.154 0.000 1.421 79 G CA -0.912 44.058 45.100 -0.217 0.000 0.870 79 G HN 0.767 nan 8.290 nan 0.000 0.492 80 F N -0.552 119.307 119.950 -0.151 0.000 2.611 80 F HA 0.929 5.465 4.527 0.014 0.000 0.324 80 F C -0.881 174.800 175.800 -0.198 0.000 1.061 80 F CA -1.468 56.428 58.000 -0.173 0.000 0.954 80 F CB 1.976 40.883 39.000 -0.155 0.000 1.301 80 F HN 0.607 nan 8.300 nan 0.000 0.482 140 A N 0.885 123.674 122.820 -0.051 0.000 2.067 140 A HA -0.105 4.223 4.320 0.014 0.000 0.219 140 A C 1.351 178.908 177.584 -0.045 0.000 1.158 140 A CA 1.429 53.443 52.037 -0.039 0.000 0.661 140 A CB -0.264 18.715 19.000 -0.034 0.000 0.801 140 A HN 0.208 nan 8.150 nan 0.000 0.452 141 N N 0.211 118.870 118.700 -0.068 0.000 2.251 141 N HA 0.005 4.753 4.740 0.014 0.000 0.181 141 N C 1.590 177.052 175.510 -0.080 0.000 1.019 141 N CA 1.124 54.124 53.050 -0.083 0.000 0.862 141 N CB -0.439 37.974 38.487 -0.123 0.000 0.992 141 N HN 0.478 nan 8.380 nan 0.000 0.429 142 L N 1.098 122.270 121.223 -0.085 0.000 2.156 142 L HA 0.002 4.350 4.340 0.014 0.000 0.208 142 L C 2.151 179.027 176.870 0.010 0.000 1.095 142 L CA 0.774 55.575 54.840 -0.065 0.000 0.770 142 L CB -0.301 41.700 42.059 -0.097 0.000 0.914 142 L HN 0.057 nan 8.230 nan 0.000 0.439 143 K N 0.135 120.546 120.400 0.018 0.000 2.144 143 K HA -0.275 4.053 4.320 0.014 0.000 0.209 143 K C 1.231 177.856 176.600 0.041 0.000 1.047 143 K CA 2.004 58.321 56.287 0.050 0.000 0.927 143 K CB -0.153 32.361 32.500 0.022 0.000 0.716 143 K HN 0.158 nan 8.250 nan 0.000 0.454 144 D N 0.024 120.434 120.400 0.016 0.000 2.342 144 D HA 0.008 4.656 4.640 0.014 0.000 0.221 144 D C -0.462 175.848 176.300 0.016 0.000 1.101 144 D CA 0.142 54.148 54.000 0.009 0.000 0.837 144 D CB 0.371 41.169 40.800 -0.003 0.000 0.938 144 D HN -0.106 nan 8.370 nan 0.000 0.508 145 K N 0.507 120.927 120.400 0.034 0.000 2.118 145 K HA 0.124 4.452 4.320 0.014 0.000 0.264 145 K C 0.554 177.193 176.600 0.065 0.000 1.000 145 K CA -0.307 56.002 56.287 0.037 0.000 0.929 145 K CB 1.107 33.618 32.500 0.019 0.000 1.021 145 K HN 0.011 nan 8.250 nan 0.000 0.463 146 D N 0.273 120.704 120.400 0.052 0.000 2.162 146 D HA -0.032 4.616 4.640 0.014 0.000 0.203 146 D C 0.161 176.511 176.300 0.083 0.000 0.967 146 D CA 1.067 55.101 54.000 0.056 0.000 0.840 146 D CB 0.523 41.345 40.800 0.036 0.000 0.972 146 D HN 0.079 nan 8.370 nan 0.000 0.482 147 V N 1.739 121.697 119.914 0.072 0.000 2.623 147 V HA 0.357 4.485 4.120 0.014 0.000 0.304 147 V C -0.278 175.829 176.094 0.021 0.000 1.054 147 V CA -0.674 61.663 62.300 0.061 0.000 0.882 147 V CB 2.571 34.427 31.823 0.054 0.000 1.002 147 V HN -0.099 nan 8.190 nan 0.000 0.424 148 I N 3.582 124.129 120.570 -0.039 0.000 2.433 148 I HA 0.829 5.007 4.170 0.014 0.000 0.292 148 I C 0.187 176.188 176.117 -0.194 0.000 1.001 148 I CA -0.648 60.570 61.300 -0.136 0.000 1.119 148 I CB 2.037 39.889 38.000 -0.247 0.000 1.289 148 I HN 0.696 nan 8.210 nan 0.000 0.438 149 A N 7.896 130.622 122.820 -0.158 0.000 2.343 149 A HA 0.949 5.277 4.320 0.014 0.000 0.316 149 A C -0.532 176.914 177.584 -0.231 0.000 1.104 149 A CA -0.555 51.373 52.037 -0.181 0.000 0.768 149 A CB 1.281 20.246 19.000 -0.058 0.000 1.213 149 A HN 0.761 nan 8.150 nan 0.000 0.456 150 M N 0.828 120.244 119.600 -0.306 0.000 2.744 150 M HA 0.500 4.988 4.480 0.014 0.000 0.283 150 M C 0.129 176.412 176.300 -0.029 0.000 1.275 150 M CA -0.778 54.391 55.300 -0.219 0.000 0.796 150 M CB 2.161 34.623 32.600 -0.229 0.000 1.739 150 M HN 0.736 nan 8.290 nan 0.000 0.454 151 T N -2.628 111.997 114.554 0.118 0.000 2.902 151 T HA 0.402 4.760 4.350 0.014 0.000 0.280 151 T C 0.736 175.627 174.700 0.318 0.000 0.992 151 T CA -0.480 61.656 62.100 0.060 0.000 1.015 151 T CB 0.681 69.518 68.868 -0.053 0.000 1.044 151 T HN 0.589 nan 8.240 nan 0.000 0.520 152 Y N 0.795 121.154 120.300 0.099 0.000 2.151 152 Y HA -0.072 4.487 4.550 0.015 0.000 0.284 152 Y C -0.470 175.420 175.900 -0.018 0.000 1.166 152 Y CA 0.835 58.952 58.100 0.028 0.000 1.163 152 Y CB -1.800 36.399 38.460 -0.436 0.000 0.974 152 Y HN 0.522 nan 8.280 nan 0.000 0.511 153 P HA -0.232 nan 4.420 nan 0.000 0.216 153 P C 0.803 178.049 177.300 -0.090 0.000 1.150 153 P CA 1.746 64.774 63.100 -0.119 0.000 0.843 153 P CB -0.333 31.201 31.700 -0.277 0.000 0.787 154 Y N -1.758 118.616 120.300 0.123 0.000 2.384 154 Y HA -0.131 4.427 4.550 0.014 0.000 0.289 154 Y C 2.184 178.163 175.900 0.132 0.000 1.152 154 Y CA 0.608 58.837 58.100 0.214 0.000 1.258 154 Y CB -0.590 38.100 38.460 0.383 0.000 0.979 154 Y HN -0.040 nan 8.280 nan 0.000 0.549 155 L N -2.691 118.407 121.223 -0.208 0.000 2.467 155 L HA 0.150 4.499 4.340 0.014 0.000 0.213 155 L C 1.185 177.760 176.870 -0.491 0.000 1.053 155 L CA 1.159 55.575 54.840 -0.707 0.000 0.847 155 L CB -0.224 40.764 42.059 -1.784 0.000 1.075 155 L HN -0.009 nan 8.230 nan 0.000 0.479 156 F N -0.767 119.152 119.950 -0.052 0.000 2.714 156 F HA 0.248 4.784 4.527 0.016 0.000 0.294 156 F C 0.816 176.778 175.800 0.270 0.000 1.120 156 F CA -0.116 57.965 58.000 0.136 0.000 1.398 156 F CB 0.048 39.193 39.000 0.241 0.000 1.120 156 F HN -0.053 nan 8.300 nan 0.000 0.589 157 Q N 1.568 121.535 119.800 0.279 0.000 2.441 157 Q HA 0.077 4.426 4.340 0.014 0.000 0.234 157 Q C 1.259 177.354 176.000 0.160 0.000 1.078 157 Q CA -0.089 55.867 55.803 0.254 0.000 0.907 157 Q CB 1.280 30.080 28.738 0.103 0.000 1.269 157 Q HN 0.344 nan 8.270 nan 0.000 0.502 158 K N 3.087 123.588 120.400 0.167 0.000 2.071 158 K HA -0.223 4.105 4.320 0.014 0.000 0.217 158 K C -0.800 175.851 176.600 0.085 0.000 1.054 158 K CA 2.060 58.407 56.287 0.100 0.000 0.937 158 K CB -0.401 32.143 32.500 0.074 0.000 0.719 158 K HN 0.388 nan 8.250 nan 0.000 0.454 159 P HA -0.133 nan 4.420 nan 0.000 0.219 159 P C 1.462 178.791 177.300 0.049 0.000 1.150 159 P CA 1.377 64.512 63.100 0.059 0.000 0.814 159 P CB -0.081 31.651 31.700 0.053 0.000 0.787 160 I N -0.051 120.540 120.570 0.035 0.000 2.277 160 I HA -0.125 4.054 4.170 0.014 0.000 0.243 160 I C 3.016 179.185 176.117 0.087 0.000 1.094 160 I CA 0.842 62.144 61.300 0.002 0.000 1.393 160 I CB -0.591 37.327 38.000 -0.137 0.000 1.078 160 I HN -0.089 nan 8.210 nan 0.000 0.417 161 R N 1.711 122.293 120.500 0.137 0.000 2.096 161 R HA -0.217 4.131 4.340 0.014 0.000 0.240 161 R C 1.802 178.258 176.300 0.259 0.000 1.139 161 R CA 2.186 58.450 56.100 0.274 0.000 0.952 161 R CB -0.341 30.066 30.300 0.178 0.000 0.854 161 R HN 0.324 nan 8.270 nan 0.000 0.436 162 N N 0.411 119.201 118.700 0.150 0.000 2.381 162 N HA -0.115 4.633 4.740 0.014 0.000 0.182 162 N C 1.716 177.275 175.510 0.081 0.000 1.025 162 N CA 1.558 54.678 53.050 0.117 0.000 0.888 162 N CB -0.083 38.451 38.487 0.079 0.000 0.965 162 N HN 0.441 nan 8.380 nan 0.000 0.438 163 S N -0.992 114.744 115.700 0.060 0.000 2.425 163 S HA 0.036 4.515 4.470 0.014 0.000 0.225 163 S C 1.927 176.512 174.600 -0.025 0.000 1.024 163 S CA 0.488 58.703 58.200 0.024 0.000 0.951 163 S CB -0.332 62.884 63.200 0.026 0.000 0.796 163 S HN 0.012 nan 8.310 nan 0.000 0.498 164 V N -0.069 119.798 119.914 -0.078 0.000 2.426 164 V HA 0.256 4.384 4.120 0.014 0.000 0.242 164 V C 0.690 176.499 176.094 -0.475 0.000 1.036 164 V CA 0.842 62.936 62.300 -0.343 0.000 1.044 164 V CB -0.729 30.756 31.823 -0.563 0.000 0.688 164 V HN 0.502 nan 8.190 nan 0.000 0.462 165 F N 1.321 121.318 119.950 0.078 0.000 2.883 165 F HA 0.351 4.886 4.527 0.014 0.000 0.312 165 F C 1.115 176.946 175.800 0.053 0.000 1.246 165 F CA -1.307 56.734 58.000 0.069 0.000 1.238 165 F CB -0.858 38.189 39.000 0.078 0.000 1.195 165 F HN 0.190 nan 8.300 nan 0.000 0.526 166 c N -1.283 117.392 118.600 0.125 0.000 2.769 166 c HA 0.178 4.756 4.570 0.014 0.000 0.296 166 c C 2.024 176.168 174.090 0.090 0.000 1.538 166 c CA -0.376 56.007 56.329 0.090 0.000 2.178 166 c CB 0.014 42.552 42.510 0.046 0.000 2.077 166 c HN 0.646 nan 8.230 nan 0.000 0.648 167 N N -0.365 118.372 118.700 0.061 0.000 2.392 167 N HA 0.062 4.811 4.740 0.014 0.000 0.177 167 N C 0.436 175.969 175.510 0.039 0.000 1.066 167 N CA 0.372 53.453 53.050 0.051 0.000 0.895 167 N CB -0.088 38.422 38.487 0.038 0.000 0.988 167 N HN 0.595 nan 8.380 nan 0.000 0.457 168 K N 0.296 120.716 120.400 0.033 0.000 2.156 168 K HA -0.031 4.298 4.320 0.014 0.000 0.242 168 K C 0.596 177.210 176.600 0.024 0.000 1.033 168 K CA -0.151 56.150 56.287 0.023 0.000 0.878 168 K CB 0.370 32.880 32.500 0.017 0.000 1.057 168 K HN -0.010 nan 8.250 nan 0.000 0.505 169 D N 1.645 122.055 120.400 0.016 0.000 2.103 169 D HA -0.188 4.461 4.640 0.014 0.000 0.190 169 D C 0.657 176.966 176.300 0.015 0.000 0.997 169 D CA 1.771 55.780 54.000 0.014 0.000 0.833 169 D CB -0.272 40.533 40.800 0.007 0.000 0.961 169 D HN 0.638 nan 8.370 nan 0.000 0.447 170 D N -0.676 119.729 120.400 0.008 0.000 2.494 170 D HA 0.011 4.659 4.640 0.014 0.000 0.249 170 D C -0.392 175.908 176.300 -0.000 0.000 1.223 170 D CA -0.290 53.711 54.000 0.002 0.000 0.865 170 D CB -1.137 39.659 40.800 -0.007 0.000 0.974 170 D HN 0.056 nan 8.370 nan 0.000 0.491 171 c N 0.406 119.017 118.600 0.019 0.000 2.411 171 c HA 0.487 5.066 4.570 0.014 0.000 0.330 171 c C 0.598 174.733 174.090 0.075 0.000 1.224 171 c CA -1.284 55.059 56.329 0.025 0.000 1.770 171 c CB 0.678 43.217 42.510 0.048 0.000 2.297 171 c HN 0.337 nan 8.230 nan 0.000 0.507 172 L N 2.504 123.776 121.223 0.082 0.000 2.453 172 L HA 0.230 4.579 4.340 0.014 0.000 0.272 172 L C 0.329 177.450 176.870 0.417 0.000 1.182 172 L CA 0.490 55.483 54.840 0.255 0.000 0.858 172 L CB 0.140 42.349 42.059 0.249 0.000 1.120 172 L HN 0.635 nan 8.230 nan 0.000 0.474 173 K N 3.297 123.926 120.400 0.382 0.000 2.240 173 K HA 0.285 4.614 4.320 0.014 0.000 0.271 173 K C 0.769 177.568 176.600 0.332 0.000 1.018 173 K CA -0.507 55.956 56.287 0.294 0.000 0.874 173 K CB 1.778 34.360 32.500 0.137 0.000 1.098 173 K HN 0.525 nan 8.250 nan 0.000 0.458 174 L N 2.205 123.526 121.223 0.163 0.000 2.127 174 L HA -0.230 4.119 4.340 0.014 0.000 0.211 174 L C 1.298 178.227 176.870 0.098 0.000 1.089 174 L CA 1.365 56.212 54.840 0.011 0.000 0.757 174 L CB -0.159 41.751 42.059 -0.248 0.000 0.899 174 L HN 0.641 nan 8.230 nan 0.000 0.434 175 E N -0.234 119.989 120.200 0.037 0.000 2.338 175 E HA -0.168 4.190 4.350 0.014 0.000 0.197 175 E C 1.297 177.856 176.600 -0.069 0.000 1.007 175 E CA 0.709 57.090 56.400 -0.031 0.000 0.849 175 E CB -0.136 29.536 29.700 -0.048 0.000 0.774 175 E HN 0.389 nan 8.360 nan 0.000 0.506 176 D N -0.939 119.410 120.400 -0.085 0.000 2.349 176 D HA -0.018 4.631 4.640 0.014 0.000 0.224 176 D C -0.419 175.572 176.300 -0.514 0.000 1.029 176 D CA 0.461 54.271 54.000 -0.316 0.000 0.879 176 D CB 0.142 40.677 40.800 -0.441 0.000 0.906 176 D HN 0.221 nan 8.370 nan 0.000 0.528 177 Y N -0.133 120.169 120.300 0.003 0.000 2.468 177 Y HA 0.349 4.908 4.550 0.014 0.000 0.342 177 Y C -0.008 175.928 175.900 0.060 0.000 1.021 177 Y CA -1.502 56.615 58.100 0.029 0.000 1.079 177 Y CB 1.472 39.943 38.460 0.017 0.000 1.226 177 Y HN -0.274 nan 8.280 nan 0.000 0.460 178 L N 4.208 125.591 121.223 0.266 0.000 2.361 178 L HA 0.376 4.725 4.340 0.014 0.000 0.278 178 L C -0.878 176.130 176.870 0.229 0.000 1.113 178 L CA 0.228 55.227 54.840 0.265 0.000 0.849 178 L CB -0.354 41.840 42.059 0.226 0.000 1.155 178 L HN 0.465 nan 8.230 nan 0.000 0.452 179 I N 6.083 126.781 120.570 0.214 0.000 2.315 179 I HA 0.314 4.492 4.170 0.014 0.000 0.291 179 I C -0.620 175.630 176.117 0.222 0.000 1.006 179 I CA -0.625 60.799 61.300 0.207 0.000 1.265 179 I CB 1.392 39.509 38.000 0.194 0.000 1.387 179 I HN 0.306 nan 8.210 nan 0.000 0.475 180 V N 7.212 127.260 119.914 0.224 0.000 2.409 180 V HA 0.373 4.502 4.120 0.014 0.000 0.291 180 V C 0.040 176.332 176.094 0.330 0.000 1.020 180 V CA -0.660 61.783 62.300 0.239 0.000 0.848 180 V CB 1.840 33.774 31.823 0.185 0.000 0.990 180 V HN 0.396 nan 8.190 nan 0.000 0.430 181 I N 3.516 124.289 120.570 0.338 0.000 2.291 181 I HA 0.362 4.540 4.170 0.014 0.000 0.290 181 I C 0.153 176.469 176.117 0.332 0.000 1.050 181 I CA -0.126 61.420 61.300 0.411 0.000 1.245 181 I CB 0.669 38.899 38.000 0.383 0.000 1.405 181 I HN 0.569 nan 8.210 nan 0.000 0.478 182 D N 5.788 126.391 120.400 0.338 0.000 2.312 182 D HA 0.134 4.783 4.640 0.014 0.000 0.248 182 D C 0.416 176.873 176.300 0.261 0.000 1.086 182 D CA 0.241 54.392 54.000 0.251 0.000 0.948 182 D CB 0.996 41.904 40.800 0.180 0.000 1.162 182 D HN 0.369 nan 8.370 nan 0.000 0.446 183 E N 0.656 120.967 120.200 0.187 0.000 2.269 183 E HA -0.247 4.111 4.350 0.014 0.000 0.223 183 E C 0.479 176.997 176.600 -0.137 0.000 1.244 183 E CA 0.715 57.163 56.400 0.081 0.000 0.713 183 E CB -1.768 27.982 29.700 0.083 0.000 1.178 183 E HN 0.490 nan 8.360 nan 0.000 0.370 184 A N 0.685 123.532 122.820 0.046 0.000 2.121 184 A HA -0.202 4.127 4.320 0.014 0.000 0.218 184 A C 1.880 179.433 177.584 -0.052 0.000 1.154 184 A CA 1.460 53.513 52.037 0.027 0.000 0.679 184 A CB -0.807 18.259 19.000 0.110 0.000 0.795 184 A HN 0.662 nan 8.150 nan 0.000 0.458 185 H N -0.262 118.847 119.070 0.065 0.000 2.492 185 H HA -0.109 4.455 4.556 0.013 0.000 0.296 185 H C 1.067 176.399 175.328 0.007 0.000 1.095 185 H CA 1.311 57.374 56.048 0.026 0.000 1.281 185 H CB -0.520 29.260 29.762 0.030 0.000 1.374 185 H HN 0.420 nan 8.280 nan 0.000 0.545 186 N N 1.172 119.664 118.700 -0.346 0.000 2.381 186 N HA -0.053 4.696 4.740 0.014 0.000 0.182 186 N C 2.130 177.521 175.510 -0.199 0.000 1.025 186 N CA 0.482 53.462 53.050 -0.116 0.000 0.888 186 N CB -0.111 38.418 38.487 0.069 0.000 0.965 186 N HN 0.416 nan 8.380 nan 0.000 0.438 187 L N 0.800 121.851 121.223 -0.287 0.000 2.261 187 L HA -0.104 4.244 4.340 0.014 0.000 0.216 187 L C 2.089 178.712 176.870 -0.411 0.000 1.114 187 L CA 0.512 55.068 54.840 -0.474 0.000 0.777 187 L CB -0.324 41.533 42.059 -0.337 0.000 0.910 187 L HN 0.170 nan 8.230 nan 0.000 0.440 188 L N -0.501 120.580 121.223 -0.236 0.000 2.191 188 L HA -0.191 4.157 4.340 0.014 0.000 0.212 188 L C 1.478 178.209 176.870 -0.231 0.000 1.103 188 L CA 1.325 56.057 54.840 -0.180 0.000 0.769 188 L CB -0.322 41.687 42.059 -0.083 0.000 0.908 188 L HN 0.371 nan 8.230 nan 0.000 0.438 189 E N -0.483 119.540 120.200 -0.295 0.000 2.496 189 E HA 0.152 4.510 4.350 0.014 0.000 0.200 189 E C 1.613 177.849 176.600 -0.608 0.000 1.016 189 E CA 0.118 56.331 56.400 -0.312 0.000 0.962 189 E CB 0.527 30.129 29.700 -0.163 0.000 1.071 189 E HN 0.307 nan 8.360 nan 0.000 0.457 190 A N 2.127 124.388 122.820 -0.932 0.000 2.125 190 A HA -0.206 4.122 4.320 0.014 0.000 0.219 190 A C 1.877 178.974 177.584 -0.811 0.000 1.156 190 A CA 1.426 52.449 52.037 -1.689 0.000 0.671 190 A CB -0.286 17.745 19.000 -1.615 0.000 0.794 190 A HN 0.368 nan 8.150 nan 0.000 0.459 191 D N 0.493 120.669 120.400 -0.372 0.000 2.221 191 D HA -0.229 4.420 4.640 0.014 0.000 0.204 191 D C 1.471 177.739 176.300 -0.053 0.000 0.982 191 D CA 1.454 55.403 54.000 -0.085 0.000 0.857 191 D CB -0.400 40.358 40.800 -0.070 0.000 0.934 191 D HN 0.504 nan 8.370 nan 0.000 0.475 192 K N -0.230 120.069 120.400 -0.168 0.000 2.148 192 K HA -0.091 4.238 4.320 0.014 0.000 0.204 192 K C 2.020 178.662 176.600 0.069 0.000 1.050 192 K CA 0.919 57.185 56.287 -0.035 0.000 0.942 192 K CB -0.172 32.325 32.500 -0.005 0.000 0.724 192 K HN 0.222 nan 8.250 nan 0.000 0.446 193 W N 0.047 121.186 121.300 -0.269 0.000 2.392 193 W HA -0.075 4.596 4.660 0.020 0.000 0.279 193 W C 1.179 177.346 176.519 -0.587 0.000 1.225 193 W CA 0.675 57.700 57.345 -0.533 0.000 1.233 193 W CB -0.723 28.172 29.460 -0.940 0.000 1.122 193 W HN -0.003 nan 8.180 nan 0.000 0.561 194 F N -0.643 119.428 119.950 0.202 0.000 2.653 194 F HA 0.216 4.750 4.527 0.012 0.000 0.304 194 F C 0.976 176.829 175.800 0.088 0.000 1.092 194 F CA -0.202 57.875 58.000 0.128 0.000 1.279 194 F CB -0.922 38.133 39.000 0.090 0.000 1.044 194 F HN -0.461 nan 8.300 nan 0.000 0.564 195 T N 2.296 116.967 114.554 0.195 0.000 2.918 195 T HA 0.360 4.719 4.350 0.014 0.000 0.302 195 T C 0.413 175.210 174.700 0.162 0.000 1.045 195 T CA -0.112 62.082 62.100 0.158 0.000 1.114 195 T CB 0.718 69.656 68.868 0.117 0.000 0.965 195 T HN 0.127 nan 8.240 nan 0.000 0.540 196 R N 1.615 122.229 120.500 0.190 0.000 2.750 196 R HA 0.553 4.902 4.340 0.014 0.000 0.281 196 R C -0.710 175.842 176.300 0.419 0.000 0.972 196 R CA -0.970 55.292 56.100 0.270 0.000 0.912 196 R CB 2.113 32.585 30.300 0.287 0.000 1.187 196 R HN 0.519 nan 8.270 nan 0.000 0.464 197 K N 2.239 122.835 120.400 0.328 0.000 2.378 197 K HA 0.500 4.828 4.320 0.014 0.000 0.252 197 K C -0.866 175.707 176.600 -0.046 0.000 0.931 197 K CA -0.877 55.527 56.287 0.195 0.000 0.794 197 K CB 2.012 34.578 32.500 0.110 0.000 1.181 197 K HN 0.211 nan 8.250 nan 0.000 0.425 198 I N 2.343 122.723 120.570 -0.316 0.000 2.406 198 I HA 0.245 4.423 4.170 0.014 0.000 0.290 198 I C 0.291 176.301 176.117 -0.179 0.000 0.999 198 I CA -0.408 60.665 61.300 -0.379 0.000 1.124 198 I CB 1.379 38.950 38.000 -0.715 0.000 1.289 198 I HN 0.737 nan 8.210 nan 0.000 0.441 199 S N 6.088 121.722 115.700 -0.111 0.000 2.648 199 S HA 0.559 5.037 4.470 0.014 0.000 0.305 199 S C 1.010 175.575 174.600 -0.059 0.000 1.094 199 S CA -0.770 57.393 58.200 -0.061 0.000 0.983 199 S CB 2.617 65.797 63.200 -0.034 0.000 1.101 199 S HN 0.672 nan 8.310 nan 0.000 0.514 200 R N 1.059 121.534 120.500 -0.041 0.000 2.094 200 R HA -0.117 4.232 4.340 0.014 0.000 0.239 200 R C 1.723 178.000 176.300 -0.039 0.000 1.137 200 R CA 1.763 57.840 56.100 -0.039 0.000 0.943 200 R CB -0.465 29.817 30.300 -0.029 0.000 0.850 200 R HN 0.744 nan 8.270 nan 0.000 0.433 201 K N 0.245 120.626 120.400 -0.033 0.000 2.097 201 K HA -0.195 4.134 4.320 0.014 0.000 0.206 201 K C 2.153 178.732 176.600 -0.036 0.000 1.049 201 K CA 1.706 57.975 56.287 -0.030 0.000 0.933 201 K CB -0.221 32.266 32.500 -0.023 0.000 0.717 201 K HN 0.362 nan 8.250 nan 0.000 0.442 202 M N 1.034 120.610 119.600 -0.041 0.000 2.159 202 M HA -0.162 4.327 4.480 0.014 0.000 0.263 202 M C 1.853 178.120 176.300 -0.055 0.000 1.063 202 M CA 1.488 56.761 55.300 -0.046 0.000 1.110 202 M CB 0.006 32.575 32.600 -0.052 0.000 1.374 202 M HN 0.088 nan 8.290 nan 0.000 0.411 203 L N -0.100 121.088 121.223 -0.058 0.000 2.056 203 L HA -0.175 4.174 4.340 0.014 0.000 0.207 203 L C 2.229 179.068 176.870 -0.051 0.000 1.078 203 L CA 1.370 56.176 54.840 -0.056 0.000 0.749 203 L CB -0.775 41.246 42.059 -0.063 0.000 0.901 203 L HN 0.338 nan 8.230 nan 0.000 0.433 204 E N -0.017 120.155 120.200 -0.046 0.000 2.085 204 E HA -0.263 4.096 4.350 0.014 0.000 0.194 204 E C 2.312 178.884 176.600 -0.048 0.000 0.994 204 E CA 1.124 57.499 56.400 -0.041 0.000 0.801 204 E CB -0.079 29.601 29.700 -0.034 0.000 0.743 204 E HN 0.283 nan 8.360 nan 0.000 0.453 205 R N 0.236 120.706 120.500 -0.051 0.000 2.091 205 R HA -0.151 4.197 4.340 0.014 0.000 0.238 205 R C 2.276 178.513 176.300 -0.104 0.000 1.136 205 R CA 1.241 57.303 56.100 -0.064 0.000 0.959 205 R CB -0.202 30.065 30.300 -0.054 0.000 0.856 205 R HN 0.155 nan 8.270 nan 0.000 0.437 206 A N 0.658 123.419 122.820 -0.099 0.000 1.933 206 A HA -0.137 4.191 4.320 0.014 0.000 0.218 206 A C 2.090 179.607 177.584 -0.112 0.000 1.175 206 A CA 1.132 53.095 52.037 -0.123 0.000 0.628 206 A CB -0.458 18.498 19.000 -0.074 0.000 0.814 206 A HN 0.293 nan 8.150 nan 0.000 0.444 207 L N -0.807 120.372 121.223 -0.073 0.000 2.201 207 L HA -0.160 4.188 4.340 0.014 0.000 0.212 207 L C 2.385 179.222 176.870 -0.055 0.000 1.105 207 L CA 0.994 55.803 54.840 -0.052 0.000 0.775 207 L CB -0.346 41.691 42.059 -0.036 0.000 0.913 207 L HN 0.231 nan 8.230 nan 0.000 0.440 208 K N 0.384 120.743 120.400 -0.068 0.000 2.062 208 K HA -0.118 4.210 4.320 0.014 0.000 0.205 208 K C 1.867 178.419 176.600 -0.080 0.000 1.051 208 K CA 1.163 57.418 56.287 -0.054 0.000 0.941 208 K CB -0.275 32.199 32.500 -0.044 0.000 0.719 208 K HN 0.410 nan 8.250 nan 0.000 0.440 209 E N 0.608 120.689 120.200 -0.199 0.000 2.153 209 E HA -0.099 4.259 4.350 0.014 0.000 0.194 209 E C 2.106 178.610 176.600 -0.161 0.000 0.988 209 E CA 0.712 56.875 56.400 -0.394 0.000 0.811 209 E CB -0.132 29.023 29.700 -0.908 0.000 0.746 209 E HN 0.251 nan 8.360 nan 0.000 0.466 210 I N 0.755 121.265 120.570 -0.101 0.000 2.286 210 I HA -0.208 3.971 4.170 0.014 0.000 0.245 210 I C 2.545 178.666 176.117 0.007 0.000 1.104 210 I CA 0.837 62.121 61.300 -0.026 0.000 1.397 210 I CB -0.036 37.953 38.000 -0.019 0.000 1.072 210 I HN 0.026 nan 8.210 nan 0.000 0.417 211 E N 1.731 121.930 120.200 -0.002 0.000 2.085 211 E HA -0.216 4.143 4.350 0.014 0.000 0.194 211 E C 2.013 178.633 176.600 0.033 0.000 0.994 211 E CA 1.621 58.029 56.400 0.013 0.000 0.801 211 E CB -0.328 29.375 29.700 0.005 0.000 0.743 211 E HN 0.429 nan 8.360 nan 0.000 0.453 212 I N -0.423 120.179 120.570 0.053 0.000 2.163 212 I HA -0.302 3.877 4.170 0.014 0.000 0.243 212 I C 2.240 178.412 176.117 0.092 0.000 1.085 212 I CA 1.163 62.516 61.300 0.089 0.000 1.347 212 I CB -0.290 37.809 38.000 0.164 0.000 1.044 212 I HN 0.045 nan 8.210 nan 0.000 0.408 213 V N 0.347 120.327 119.914 0.111 0.000 2.427 213 V HA -0.247 3.882 4.120 0.014 0.000 0.248 213 V C 2.268 178.396 176.094 0.056 0.000 1.051 213 V CA 1.775 64.131 62.300 0.094 0.000 1.048 213 V CB -0.710 31.178 31.823 0.109 0.000 0.666 213 V HN 0.442 nan 8.190 nan 0.000 0.456 214 E N -0.132 120.095 120.200 0.044 0.000 2.150 214 E HA -0.199 4.159 4.350 0.014 0.000 0.193 214 E C 2.337 178.953 176.600 0.027 0.000 0.985 214 E CA 0.789 57.207 56.400 0.031 0.000 0.814 214 E CB -0.037 29.677 29.700 0.024 0.000 0.752 214 E HN 0.303 nan 8.360 nan 0.000 0.466 215 R N -0.131 120.387 120.500 0.030 0.000 2.254 215 R HA 0.058 4.406 4.340 0.014 0.000 0.195 215 R C 1.344 177.659 176.300 0.025 0.000 0.957 215 R CA 0.461 56.575 56.100 0.025 0.000 1.024 215 R CB 0.225 30.540 30.300 0.025 0.000 0.952 215 R HN 0.032 nan 8.270 nan 0.000 0.484 216 L N -0.867 120.374 121.223 0.030 0.000 2.639 216 L HA 0.221 4.569 4.340 0.014 0.000 0.183 216 L C 1.407 178.290 176.870 0.021 0.000 1.308 216 L CA 0.764 55.619 54.840 0.025 0.000 0.875 216 L CB -0.739 41.336 42.059 0.027 0.000 1.189 216 L HN -0.025 nan 8.230 nan 0.000 0.523 217 N N 0.534 119.249 118.700 0.025 0.000 2.192 217 N HA -0.197 4.551 4.740 0.014 0.000 0.188 217 N C 0.047 175.569 175.510 0.019 0.000 1.013 217 N CA 0.787 53.850 53.050 0.021 0.000 0.863 217 N CB -0.345 38.158 38.487 0.027 0.000 0.990 217 N HN 0.116 nan 8.380 nan 0.000 0.430 218 R N -0.259 120.255 120.500 0.022 0.000 2.650 218 R HA -0.121 4.227 4.340 0.014 0.000 0.315 218 R C -1.226 175.085 176.300 0.018 0.000 0.986 218 R CA 0.513 56.624 56.100 0.019 0.000 0.744 218 R CB -1.868 28.440 30.300 0.015 0.000 2.072 218 R HN 0.496 nan 8.270 nan 0.000 0.477 219 I N -2.463 118.119 120.570 0.020 0.000 3.279 219 I HA 0.649 4.827 4.170 0.014 0.000 0.315 219 I C -0.776 175.352 176.117 0.018 0.000 1.187 219 I CA -1.311 60.000 61.300 0.018 0.000 0.953 219 I CB 2.271 40.284 38.000 0.020 0.000 1.279 219 I HN 0.207 nan 8.210 nan 0.000 0.465 220 D N 2.158 122.568 120.400 0.016 0.000 2.412 220 D HA 0.634 5.283 4.640 0.014 0.000 0.224 220 D C -0.029 176.282 176.300 0.017 0.000 1.093 220 D CA -0.305 53.704 54.000 0.016 0.000 0.850 220 D CB 1.554 42.362 40.800 0.013 0.000 1.046 220 D HN 0.774 nan 8.370 nan 0.000 0.507 221 A N 4.905 127.737 122.820 0.019 0.000 2.827 221 A HA 0.108 4.436 4.320 0.014 0.000 0.300 221 A C 1.752 179.351 177.584 0.024 0.000 1.237 221 A CA -0.499 51.551 52.037 0.022 0.000 0.964 221 A CB -0.013 19.001 19.000 0.023 0.000 1.143 221 A HN 0.442 nan 8.150 nan 0.000 0.554 222 K N 1.189 121.602 120.400 0.022 0.000 2.057 222 K HA -0.125 4.204 4.320 0.014 0.000 0.207 222 K C 1.415 178.034 176.600 0.032 0.000 1.049 222 K CA 1.513 57.814 56.287 0.023 0.000 0.931 222 K CB -0.084 32.427 32.500 0.019 0.000 0.714 222 K HN 0.573 nan 8.250 nan 0.000 0.440 223 K N 0.292 120.712 120.400 0.033 0.000 2.097 223 K HA -0.080 4.248 4.320 0.014 0.000 0.206 223 K C 2.088 178.732 176.600 0.073 0.000 1.049 223 K CA 1.158 57.472 56.287 0.045 0.000 0.933 223 K CB -0.012 32.505 32.500 0.029 0.000 0.717 223 K HN -0.022 nan 8.250 nan 0.000 0.442 224 V N 1.642 121.593 119.914 0.062 0.000 2.379 224 V HA -0.203 3.925 4.120 0.014 0.000 0.245 224 V C 2.121 178.282 176.094 0.111 0.000 1.044 224 V CA 1.561 63.915 62.300 0.091 0.000 1.036 224 V CB -0.369 31.486 31.823 0.054 0.000 0.664 224 V HN 0.260 nan 8.190 nan 0.000 0.453 225 K N 0.023 120.460 120.400 0.062 0.000 2.063 225 K HA -0.204 4.124 4.320 0.014 0.000 0.208 225 K C 1.942 178.562 176.600 0.035 0.000 1.048 225 K CA 1.842 58.152 56.287 0.039 0.000 0.928 225 K CB -0.317 32.195 32.500 0.020 0.000 0.713 225 K HN 0.443 nan 8.250 nan 0.000 0.442 226 D N -0.170 120.258 120.400 0.047 0.000 2.144 226 D HA -0.181 4.467 4.640 0.014 0.000 0.199 226 D C 1.685 178.009 176.300 0.039 0.000 0.984 226 D CA 0.996 55.017 54.000 0.035 0.000 0.834 226 D CB -0.290 40.537 40.800 0.045 0.000 0.955 226 D HN 0.232 nan 8.370 nan 0.000 0.465 227 Y N 1.357 121.654 120.300 -0.006 0.000 2.163 227 Y HA -0.129 4.429 4.550 0.013 0.000 0.288 227 Y C 2.140 178.033 175.900 -0.010 0.000 1.136 227 Y CA 1.229 59.324 58.100 -0.009 0.000 1.147 227 Y CB -0.350 38.104 38.460 -0.010 0.000 0.987 227 Y HN -0.106 nan 8.280 nan 0.000 0.509 228 I N 0.511 121.028 120.570 -0.087 0.000 2.163 228 I HA -0.362 3.816 4.170 0.014 0.000 0.243 228 I C 1.856 177.855 176.117 -0.197 0.000 1.085 228 I CA 1.547 62.751 61.300 -0.160 0.000 1.347 228 I CB -0.555 37.440 38.000 -0.009 0.000 1.044 228 I HN 0.322 nan 8.210 nan 0.000 0.408 229 N N 0.964 119.591 118.700 -0.121 0.000 2.223 229 N HA -0.156 4.592 4.740 0.014 0.000 0.185 229 N C 1.912 177.354 175.510 -0.113 0.000 1.016 229 N CA 1.028 54.023 53.050 -0.092 0.000 0.863 229 N CB -0.373 38.085 38.487 -0.049 0.000 0.983 229 N HN 0.362 nan 8.380 nan 0.000 0.429 230 L N 0.236 121.362 121.223 -0.162 0.000 2.046 230 L HA -0.108 4.240 4.340 0.014 0.000 0.208 230 L C 2.056 178.812 176.870 -0.191 0.000 1.077 230 L CA 0.964 55.710 54.840 -0.157 0.000 0.747 230 L CB -0.174 41.790 42.059 -0.159 0.000 0.896 230 L HN 0.054 nan 8.230 nan 0.000 0.432 231 L N 0.028 121.022 121.223 -0.381 0.000 2.093 231 L HA -0.186 4.162 4.340 0.014 0.000 0.208 231 L C 2.244 179.069 176.870 -0.076 0.000 1.085 231 L CA 1.685 56.351 54.840 -0.290 0.000 0.755 231 L CB -0.419 41.355 42.059 -0.475 0.000 0.904 231 L HN 0.226 nan 8.230 nan 0.000 0.435 232 I N -0.472 120.038 120.570 -0.100 0.000 2.127 232 I HA -0.339 3.840 4.170 0.014 0.000 0.241 232 I C 2.206 178.312 176.117 -0.019 0.000 1.075 232 I CA 1.919 63.189 61.300 -0.050 0.000 1.334 232 I CB -0.401 37.564 38.000 -0.058 0.000 1.040 232 I HN 0.346 nan 8.210 nan 0.000 0.405 233 D N -0.030 120.359 120.400 -0.017 0.000 2.123 233 D HA -0.294 4.354 4.640 0.014 0.000 0.196 233 D C 2.154 178.467 176.300 0.022 0.000 0.992 233 D CA 1.346 55.344 54.000 -0.003 0.000 0.833 233 D CB -0.174 40.624 40.800 -0.002 0.000 0.954 233 D HN 0.378 nan 8.370 nan 0.000 0.455 234 Y N 0.379 120.637 120.300 -0.069 0.000 2.181 234 Y HA -0.165 4.392 4.550 0.012 0.000 0.288 234 Y C 2.061 177.938 175.900 -0.039 0.000 1.146 234 Y CA 1.606 59.676 58.100 -0.050 0.000 1.164 234 Y CB -0.183 38.244 38.460 -0.055 0.000 0.982 234 Y HN 0.009 nan 8.280 nan 0.000 0.515 235 M N -0.291 119.333 119.600 0.040 0.000 2.319 235 M HA -0.149 4.339 4.480 0.014 0.000 0.265 235 M C 2.288 178.532 176.300 -0.092 0.000 1.068 235 M CA 1.553 56.830 55.300 -0.038 0.000 1.118 235 M CB -0.308 32.314 32.600 0.037 0.000 1.395 235 M HN 0.461 nan 8.290 nan 0.000 0.435 236 S N 0.267 115.922 115.700 -0.075 0.000 2.474 236 S HA -0.098 4.381 4.470 0.014 0.000 0.235 236 S C 1.556 176.100 174.600 -0.094 0.000 0.997 236 S CA 0.857 59.016 58.200 -0.069 0.000 0.949 236 S CB -0.352 62.819 63.200 -0.049 0.000 0.766 236 S HN 0.469 nan 8.310 nan 0.000 0.517 237 K N 0.429 120.738 120.400 -0.152 0.000 2.404 237 K HA 0.353 4.682 4.320 0.014 0.000 0.194 237 K C -0.177 176.311 176.600 -0.188 0.000 1.023 237 K CA -0.150 56.039 56.287 -0.164 0.000 1.094 237 K CB 0.036 32.423 32.500 -0.188 0.000 0.841 237 K HN 0.374 nan 8.250 nan 0.000 0.523 238 L N 2.270 123.377 121.223 -0.194 0.000 2.367 238 L HA 0.112 4.461 4.340 0.014 0.000 0.275 238 L C 0.255 177.065 176.870 -0.099 0.000 1.129 238 L CA -0.579 54.165 54.840 -0.160 0.000 0.839 238 L CB 0.424 42.411 42.059 -0.119 0.000 1.133 238 L HN 0.007 nan 8.230 nan 0.000 0.453 239 I N 3.533 124.037 120.570 -0.111 0.000 2.683 239 I HA -0.044 4.134 4.170 0.014 0.000 0.286 239 I C 0.499 176.603 176.117 -0.022 0.000 1.175 239 I CA 0.535 61.780 61.300 -0.091 0.000 1.429 239 I CB 0.237 38.136 38.000 -0.168 0.000 1.371 239 I HN 0.600 nan 8.210 nan 0.000 0.569 240 K N 5.669 126.072 120.400 0.004 0.000 2.484 240 K HA 0.249 4.577 4.320 0.014 0.000 0.226 240 K C -0.788 175.844 176.600 0.054 0.000 1.031 240 K CA -0.511 55.798 56.287 0.036 0.000 1.026 240 K CB 0.492 33.000 32.500 0.012 0.000 1.412 240 K HN 0.657 nan 8.250 nan 0.000 0.492 241 D N 0.882 121.344 120.400 0.104 0.000 2.658 241 D HA 0.230 4.879 4.640 0.014 0.000 0.243 241 D C 1.201 177.551 176.300 0.084 0.000 1.159 241 D CA -0.608 53.452 54.000 0.101 0.000 1.084 241 D CB -0.278 40.606 40.800 0.141 0.000 1.227 241 D HN 0.175 nan 8.370 nan 0.000 0.636 242 G N -1.528 107.312 108.800 0.066 0.000 2.509 242 G HA2 -0.002 3.966 3.960 0.014 0.000 0.218 242 G HA3 -0.002 3.966 3.960 0.014 0.000 0.218 242 G C 0.572 175.475 174.900 0.005 0.000 1.124 242 G CA 0.815 45.935 45.100 0.034 0.000 0.776 242 G HN 0.661 nan 8.290 nan 0.000 0.547 243 R N -2.211 118.278 120.500 -0.020 0.000 2.846 243 R HA 0.586 4.934 4.340 0.014 0.000 0.263 243 R C -1.450 174.727 176.300 -0.205 0.000 1.080 243 R CA -0.845 55.181 56.100 -0.123 0.000 0.961 243 R CB 0.347 30.541 30.300 -0.177 0.000 1.231 243 R HN -0.072 nan 8.270 nan 0.000 0.465 244 c N 1.510 119.971 118.600 -0.233 0.000 2.452 244 c HA 0.491 5.069 4.570 0.014 0.000 0.379 244 c C -0.471 173.477 174.090 -0.238 0.000 1.275 244 c CA -0.130 56.108 56.329 -0.151 0.000 2.056 244 c CB -0.492 41.903 42.510 -0.193 0.000 2.506 244 c HN 0.563 nan 8.230 nan 0.000 0.560 245 H N 1.790 120.987 119.070 0.211 0.000 2.609 245 H HA 0.261 4.824 4.556 0.012 0.000 0.344 245 H C -0.232 175.234 175.328 0.230 0.000 1.040 245 H CA -0.219 55.942 56.048 0.189 0.000 1.216 245 H CB 1.427 31.252 29.762 0.105 0.000 1.529 245 H HN 0.762 nan 8.280 nan 0.000 0.519 246 E N 4.063 124.424 120.200 0.269 0.000 2.392 246 E HA 0.325 4.683 4.350 0.014 0.000 0.264 246 E C -0.810 175.785 176.600 -0.010 0.000 1.024 246 E CA -0.302 56.082 56.400 -0.027 0.000 0.903 246 E CB 1.177 30.826 29.700 -0.085 0.000 0.963 246 E HN 0.371 nan 8.360 nan 0.000 0.432 247 L N 2.349 123.515 121.223 -0.096 0.000 2.370 247 L HA 0.206 4.554 4.340 0.014 0.000 0.266 247 L C 0.577 177.422 176.870 -0.042 0.000 1.002 247 L CA -0.718 54.119 54.840 -0.005 0.000 0.818 247 L CB 2.251 44.355 42.059 0.074 0.000 1.325 247 L HN 0.645 nan 8.230 nan 0.000 0.418 248 S N 2.006 117.705 115.700 -0.002 0.000 2.486 248 S HA 0.297 4.775 4.470 0.014 0.000 0.220 248 S C -0.125 174.471 174.600 -0.006 0.000 1.011 248 S CA 0.197 58.389 58.200 -0.014 0.000 0.921 248 S CB 0.034 63.234 63.200 0.000 0.000 0.785 248 S HN 0.458 nan 8.310 nan 0.000 0.517 249 L N -1.641 119.593 121.223 0.019 0.000 3.133 249 L HA 0.655 5.003 4.340 0.014 0.000 0.280 249 L C -1.253 175.624 176.870 0.012 0.000 1.009 249 L CA -1.132 53.713 54.840 0.009 0.000 0.982 249 L CB 1.128 43.186 42.059 -0.002 0.000 1.530 249 L HN 0.102 nan 8.230 nan 0.000 0.394 250 M N -1.680 117.886 119.600 -0.056 0.000 2.664 250 M HA 0.877 5.366 4.480 0.014 0.000 0.279 250 M C -2.814 173.352 176.300 -0.222 0.000 1.275 250 M CA -1.650 53.500 55.300 -0.251 0.000 0.829 250 M CB 1.584 34.080 32.600 -0.172 0.000 1.727 250 M HN 0.410 nan 8.290 nan 0.000 0.459 251 P HA 0.411 nan 4.420 nan 0.000 0.271 251 P C -1.426 175.957 177.300 0.139 0.000 1.226 251 P CA 0.070 63.108 63.100 -0.102 0.000 0.765 251 P CB 0.452 32.054 31.700 -0.162 0.000 0.835 252 L N 5.012 126.326 121.223 0.152 0.000 2.323 252 L HA 0.523 4.872 4.340 0.014 0.000 0.265 252 L C -2.221 174.574 176.870 -0.126 0.000 1.012 252 L CA -2.624 52.259 54.840 0.071 0.000 0.820 252 L CB 2.012 44.068 42.059 -0.006 0.000 1.334 252 L HN 0.169 nan 8.230 nan 0.000 0.427 253 P HA 0.033 nan 4.420 nan 0.000 0.265 253 P C -1.270 175.906 177.300 -0.208 0.000 1.193 253 P CA -0.279 62.482 63.100 -0.565 0.000 0.765 253 P CB 0.206 31.552 31.700 -0.590 0.000 0.823 254 D N 1.342 121.673 120.400 -0.115 0.000 2.380 254 D HA 0.062 4.710 4.640 0.014 0.000 0.254 254 D C 1.243 177.503 176.300 -0.067 0.000 1.288 254 D CA -0.325 53.639 54.000 -0.060 0.000 1.008 254 D CB 0.474 41.261 40.800 -0.022 0.000 1.099 254 D HN 0.184 nan 8.370 nan 0.000 0.537 255 R N -0.518 119.956 120.500 -0.043 0.000 2.081 255 R HA -0.157 4.191 4.340 0.014 0.000 0.235 255 R C 1.878 178.157 176.300 -0.037 0.000 1.131 255 R CA 1.528 57.605 56.100 -0.039 0.000 0.960 255 R CB -0.097 30.188 30.300 -0.025 0.000 0.856 255 R HN 0.588 nan 8.270 nan 0.000 0.436 256 E N -1.017 119.167 120.200 -0.028 0.000 2.072 256 E HA -0.124 4.235 4.350 0.014 0.000 0.191 256 E C 1.873 178.457 176.600 -0.027 0.000 0.985 256 E CA 1.690 58.078 56.400 -0.020 0.000 0.801 256 E CB -0.006 29.689 29.700 -0.010 0.000 0.750 256 E HN 0.343 nan 8.360 nan 0.000 0.452 257 T N 1.262 115.792 114.554 -0.040 0.000 2.746 257 T HA -0.154 4.205 4.350 0.014 0.000 0.267 257 T C 1.671 176.320 174.700 -0.084 0.000 1.039 257 T CA 0.993 63.061 62.100 -0.054 0.000 1.142 257 T CB -0.283 68.542 68.868 -0.073 0.000 0.866 257 T HN 0.192 nan 8.240 nan 0.000 0.444 258 N N 1.010 119.648 118.700 -0.104 0.000 2.104 258 N HA -0.125 4.623 4.740 0.014 0.000 0.190 258 N C 2.234 177.714 175.510 -0.051 0.000 1.024 258 N CA 1.546 54.539 53.050 -0.095 0.000 0.853 258 N CB -0.420 38.014 38.487 -0.089 0.000 1.008 258 N HN 0.462 nan 8.380 nan 0.000 0.424 259 G N 0.823 109.601 108.800 -0.036 0.000 2.446 259 G HA2 -0.233 3.735 3.960 0.014 0.000 0.217 259 G HA3 -0.233 3.735 3.960 0.014 0.000 0.217 259 G C 1.477 176.370 174.900 -0.011 0.000 1.168 259 G CA 0.653 45.742 45.100 -0.019 0.000 0.771 259 G HN 0.452 nan 8.290 nan 0.000 0.551 260 E N -0.386 119.807 120.200 -0.012 0.000 2.077 260 E HA -0.092 4.267 4.350 0.014 0.000 0.193 260 E C 2.422 179.024 176.600 0.003 0.000 0.989 260 E CA 0.681 57.081 56.400 -0.001 0.000 0.800 260 E CB -0.196 29.505 29.700 0.003 0.000 0.746 260 E HN 0.309 nan 8.360 nan 0.000 0.452 261 L N 1.395 122.612 121.223 -0.010 0.000 2.013 261 L HA -0.213 4.136 4.340 0.014 0.000 0.212 261 L C 2.058 178.933 176.870 0.009 0.000 1.073 261 L CA 1.613 56.450 54.840 -0.004 0.000 0.753 261 L CB -0.385 41.655 42.059 -0.032 0.000 0.890 261 L HN 0.133 nan 8.230 nan 0.000 0.432 262 I N -1.732 118.840 120.570 0.003 0.000 2.208 262 I HA -0.306 3.873 4.170 0.014 0.000 0.245 262 I C 2.267 178.398 176.117 0.023 0.000 1.097 262 I CA 1.337 62.645 61.300 0.013 0.000 1.363 262 I CB -0.335 37.668 38.000 0.005 0.000 1.051 262 I HN 0.116 nan 8.210 nan 0.000 0.413 263 V N -0.160 119.765 119.914 0.019 0.000 2.270 263 V HA -0.219 3.909 4.120 0.014 0.000 0.245 263 V C 2.295 178.412 176.094 0.038 0.000 1.043 263 V CA 1.579 63.894 62.300 0.024 0.000 1.014 263 V CB -0.389 31.444 31.823 0.018 0.000 0.645 263 V HN 0.321 nan 8.190 nan 0.000 0.447 264 V N -0.078 119.859 119.914 0.039 0.000 2.515 264 V HA -0.245 3.883 4.120 0.014 0.000 0.250 264 V C 2.513 178.660 176.094 0.087 0.000 1.058 264 V CA 2.797 65.131 62.300 0.056 0.000 1.064 264 V CB -0.316 31.532 31.823 0.042 0.000 0.675 264 V HN 0.702 nan 8.190 nan 0.000 0.461 265 T N -0.156 114.442 114.554 0.074 0.000 2.708 265 T HA -0.207 4.151 4.350 0.014 0.000 0.266 265 T C 2.031 176.804 174.700 0.121 0.000 1.037 265 T CA 1.776 63.937 62.100 0.101 0.000 1.146 265 T CB -0.328 68.582 68.868 0.070 0.000 0.865 265 T HN 0.397 nan 8.240 nan 0.000 0.435 266 R N 0.591 121.136 120.500 0.076 0.000 2.120 266 R HA -0.004 4.344 4.340 0.014 0.000 0.234 266 R C 2.548 178.879 176.300 0.051 0.000 1.123 266 R CA 1.253 57.386 56.100 0.057 0.000 0.975 266 R CB -0.342 29.980 30.300 0.036 0.000 0.866 266 R HN 0.396 nan 8.270 nan 0.000 0.446 267 A N -0.280 122.578 122.820 0.064 0.000 1.897 267 A HA -0.189 4.140 4.320 0.014 0.000 0.215 267 A C 1.908 179.529 177.584 0.062 0.000 1.181 267 A CA 0.925 52.993 52.037 0.053 0.000 0.620 267 A CB -0.695 18.339 19.000 0.057 0.000 0.821 267 A HN 0.520 nan 8.150 nan 0.000 0.443 268 Y N 0.595 120.901 120.300 0.010 0.000 2.181 268 Y HA -0.137 4.422 4.550 0.014 0.000 0.288 268 Y C 1.881 177.787 175.900 0.010 0.000 1.146 268 Y CA 1.741 59.847 58.100 0.011 0.000 1.164 268 Y CB -0.261 38.206 38.460 0.013 0.000 0.982 268 Y HN 0.208 nan 8.280 nan 0.000 0.515 269 L N 0.182 121.393 121.223 -0.019 0.000 2.141 269 L HA -0.230 4.118 4.340 0.014 0.000 0.209 269 L C 1.922 178.716 176.870 -0.127 0.000 1.094 269 L CA 1.176 55.967 54.840 -0.081 0.000 0.763 269 L CB -0.526 41.552 42.059 0.031 0.000 0.908 269 L HN 0.286 nan 8.230 nan 0.000 0.437 270 N N -0.095 118.552 118.700 -0.088 0.000 2.515 270 N HA -0.015 4.733 4.740 0.014 0.000 0.185 270 N C 1.750 177.192 175.510 -0.115 0.000 1.109 270 N CA 0.827 53.831 53.050 -0.077 0.000 0.903 270 N CB 0.318 38.783 38.487 -0.037 0.000 0.969 270 N HN 0.383 nan 8.380 nan 0.000 0.450 271 I N 0.381 120.831 120.570 -0.200 0.000 2.584 271 I HA -0.087 4.091 4.170 0.014 0.000 0.255 271 I C 0.047 175.985 176.117 -0.298 0.000 1.145 271 I CA 0.453 61.604 61.300 -0.249 0.000 1.462 271 I CB 0.133 38.030 38.000 -0.171 0.000 1.102 271 I HN -0.158 nan 8.210 nan 0.000 0.433 272 D N 2.708 122.862 120.400 -0.411 0.000 2.356 272 D HA -0.047 4.602 4.640 0.014 0.000 0.272 272 D C 0.687 176.903 176.300 -0.141 0.000 1.337 272 D CA 0.444 54.281 54.000 -0.271 0.000 0.970 272 D CB 0.478 41.135 40.800 -0.238 0.000 1.092 272 D HN 0.193 nan 8.370 nan 0.000 0.516 273 E N 1.247 121.387 120.200 -0.101 0.000 2.321 273 E HA 0.108 4.466 4.350 0.014 0.000 0.189 273 E C 0.565 177.140 176.600 -0.042 0.000 1.125 273 E CA -0.172 56.191 56.400 -0.062 0.000 1.005 273 E CB 0.257 29.928 29.700 -0.049 0.000 1.140 273 E HN 0.380 nan 8.360 nan 0.000 0.457 274 G N 1.554 110.329 108.800 -0.042 0.000 2.416 274 G HA2 0.344 4.313 3.960 0.014 0.000 0.329 274 G HA3 0.344 4.313 3.960 0.014 0.000 0.329 274 G C -1.798 173.090 174.900 -0.020 0.000 1.173 274 G CA -1.120 43.966 45.100 -0.023 0.000 0.929 274 G HN -0.096 nan 8.290 nan 0.000 0.475 275 P HA -0.076 nan 4.420 nan 0.000 0.208 275 P C 0.742 178.041 177.300 -0.001 0.000 1.200 275 P CA 0.606 63.701 63.100 -0.008 0.000 0.924 275 P CB -0.031 31.667 31.700 -0.004 0.000 0.774 276 V N 2.100 122.017 119.914 0.005 0.000 2.370 276 V HA 0.193 4.322 4.120 0.014 0.000 0.257 276 V C 0.499 176.601 176.094 0.014 0.000 1.064 276 V CA 0.354 62.661 62.300 0.012 0.000 0.975 276 V CB -0.492 31.340 31.823 0.014 0.000 1.067 276 V HN 0.108 nan 8.190 nan 0.000 0.485 277 K N 4.213 124.625 120.400 0.020 0.000 2.716 277 K HA 0.292 4.620 4.320 0.014 0.000 0.249 277 K C -0.283 176.350 176.600 0.055 0.000 1.004 277 K CA -0.844 55.459 56.287 0.027 0.000 0.968 277 K CB 1.585 34.088 32.500 0.006 0.000 1.214 277 K HN 0.664 nan 8.250 nan 0.000 0.476 278 K N 1.188 121.624 120.400 0.061 0.000 2.483 278 K HA -0.201 4.127 4.320 0.014 0.000 0.253 278 K C -0.474 176.211 176.600 0.141 0.000 1.039 278 K CA 1.132 57.468 56.287 0.082 0.000 1.115 278 K CB 0.103 32.645 32.500 0.070 0.000 0.738 278 K HN 0.580 nan 8.250 nan 0.000 0.445 279 S N 2.117 117.893 115.700 0.128 0.000 2.582 279 S HA 0.215 4.694 4.470 0.014 0.000 0.287 279 S C 0.169 174.796 174.600 0.045 0.000 1.146 279 S CA -0.505 57.783 58.200 0.148 0.000 0.941 279 S CB 1.635 64.991 63.200 0.260 0.000 1.115 279 S HN 0.549 nan 8.310 nan 0.000 0.458 280 S N 3.862 119.544 115.700 -0.030 0.000 2.406 280 S HA 0.047 4.525 4.470 0.014 0.000 0.228 280 S C 1.808 176.387 174.600 -0.036 0.000 1.020 280 S CA 0.724 58.901 58.200 -0.039 0.000 0.965 280 S CB -0.354 62.806 63.200 -0.066 0.000 0.798 280 S HN 0.707 nan 8.310 nan 0.000 0.488 281 L N 1.434 122.615 121.223 -0.070 0.000 2.042 281 L HA -0.159 4.190 4.340 0.014 0.000 0.210 281 L C 2.555 179.441 176.870 0.028 0.000 1.076 281 L CA 1.410 56.233 54.840 -0.029 0.000 0.749 281 L CB -0.396 41.632 42.059 -0.052 0.000 0.893 281 L HN 0.281 nan 8.230 nan 0.000 0.432 282 K N -0.309 120.121 120.400 0.050 0.000 2.057 282 K HA -0.135 4.193 4.320 0.014 0.000 0.206 282 K C 2.195 178.840 176.600 0.076 0.000 1.050 282 K CA 1.555 57.885 56.287 0.071 0.000 0.935 282 K CB 0.060 32.613 32.500 0.088 0.000 0.715 282 K HN 0.119 nan 8.250 nan 0.000 0.439 283 S N 1.300 117.041 115.700 0.070 0.000 2.382 283 S HA -0.137 4.341 4.470 0.014 0.000 0.228 283 S C 1.701 176.368 174.600 0.112 0.000 1.027 283 S CA 1.110 59.363 58.200 0.087 0.000 0.991 283 S CB -0.277 62.959 63.200 0.060 0.000 0.823 283 S HN 0.306 nan 8.310 nan 0.000 0.469 284 L N 1.512 122.778 121.223 0.072 0.000 2.017 284 L HA 0.008 4.357 4.340 0.014 0.000 0.208 284 L C 2.033 178.991 176.870 0.146 0.000 1.073 284 L CA 1.470 56.362 54.840 0.086 0.000 0.745 284 L CB -0.792 41.301 42.059 0.055 0.000 0.894 284 L HN 0.228 nan 8.230 nan 0.000 0.432 285 L N -0.144 121.139 121.223 0.101 0.000 1.994 285 L HA -0.225 4.124 4.340 0.014 0.000 0.208 285 L C 2.543 179.474 176.870 0.102 0.000 1.071 285 L CA 1.941 56.830 54.840 0.081 0.000 0.745 285 L CB -0.846 41.246 42.059 0.055 0.000 0.892 285 L HN 0.260 nan 8.230 nan 0.000 0.431 286 K N -1.530 118.938 120.400 0.114 0.000 2.074 286 K HA -0.251 4.077 4.320 0.014 0.000 0.209 286 K C 2.078 178.758 176.600 0.135 0.000 1.048 286 K CA 2.080 58.433 56.287 0.110 0.000 0.926 286 K CB -0.485 32.082 32.500 0.113 0.000 0.713 286 K HN 0.303 nan 8.250 nan 0.000 0.444 287 F N 0.784 120.760 119.950 0.043 0.000 2.102 287 F HA -0.240 4.295 4.527 0.014 0.000 0.298 287 F C 1.894 177.716 175.800 0.037 0.000 1.105 287 F CA 1.194 59.224 58.000 0.049 0.000 1.239 287 F CB -0.174 38.861 39.000 0.058 0.000 0.991 287 F HN -0.248 nan 8.300 nan 0.000 0.474 288 V N 0.478 120.560 119.914 0.281 0.000 2.407 288 V HA -0.301 3.828 4.120 0.014 0.000 0.248 288 V C 2.072 178.170 176.094 0.006 0.000 1.055 288 V CA 2.405 64.789 62.300 0.140 0.000 1.049 288 V CB -0.637 31.247 31.823 0.102 0.000 0.662 288 V HN 0.396 nan 8.190 nan 0.000 0.455 289 E N -0.916 119.288 120.200 0.006 0.000 2.299 289 E HA 0.028 4.386 4.350 0.014 0.000 0.193 289 E C 1.203 177.777 176.600 -0.043 0.000 0.998 289 E CA -0.122 56.268 56.400 -0.017 0.000 0.851 289 E CB 0.127 29.828 29.700 0.001 0.000 0.795 289 E HN 0.492 nan 8.360 nan 0.000 0.492 290 M N 1.851 121.409 119.600 -0.069 0.000 2.245 290 M HA 0.010 4.499 4.480 0.014 0.000 0.344 290 M C -0.485 175.741 176.300 -0.123 0.000 1.170 290 M CA 0.205 55.449 55.300 -0.093 0.000 1.135 290 M CB 0.504 33.028 32.600 -0.127 0.000 1.574 290 M HN -0.313 nan 8.290 nan 0.000 0.452 291 K N 3.165 123.511 120.400 -0.090 0.000 2.172 291 K HA 0.755 5.083 4.320 0.014 0.000 0.276 291 K C -0.176 176.371 176.600 -0.089 0.000 1.013 291 K CA -0.314 55.920 56.287 -0.087 0.000 0.913 291 K CB 1.398 33.860 32.500 -0.063 0.000 1.055 291 K HN 0.911 nan 8.250 nan 0.000 0.461 292 G N 1.399 110.144 108.800 -0.092 0.000 2.368 292 G HA2 0.126 4.095 3.960 0.014 0.000 0.293 292 G HA3 0.126 4.095 3.960 0.014 0.000 0.293 292 G C -1.727 173.133 174.900 -0.066 0.000 1.467 292 G CA -0.833 44.229 45.100 -0.063 0.000 0.804 292 G HN 0.370 nan 8.290 nan 0.000 0.535 293 D N 0.073 120.455 120.400 -0.029 0.000 2.390 293 D HA 0.372 5.021 4.640 0.014 0.000 0.249 293 D C -0.188 176.026 176.300 -0.144 0.000 1.144 293 D CA 0.161 54.099 54.000 -0.103 0.000 0.880 293 D CB 2.309 43.080 40.800 -0.049 0.000 1.182 293 D HN 0.262 nan 8.370 nan 0.000 0.451 294 L N 3.548 124.599 121.223 -0.288 0.000 2.317 294 L HA 0.385 4.734 4.340 0.014 0.000 0.281 294 L C -1.513 175.144 176.870 -0.355 0.000 1.024 294 L CA -0.432 54.317 54.840 -0.151 0.000 0.810 294 L CB 0.770 42.802 42.059 -0.045 0.000 1.240 294 L HN 0.244 nan 8.230 nan 0.000 0.427 295 Y N 2.437 122.814 120.300 0.127 0.000 2.512 295 Y HA 0.405 4.959 4.550 0.006 0.000 0.348 295 Y C -0.220 175.774 175.900 0.157 0.000 0.990 295 Y CA -0.961 57.215 58.100 0.126 0.000 1.033 295 Y CB 1.493 40.007 38.460 0.090 0.000 1.259 295 Y HN 0.653 nan 8.280 nan 0.000 0.461 296 N N 1.418 120.308 118.700 0.316 0.000 2.420 296 N HA 0.260 5.009 4.740 0.014 0.000 0.249 296 N C -1.790 173.872 175.510 0.254 0.000 1.033 296 N CA -0.215 52.987 53.050 0.253 0.000 0.944 296 N CB 0.454 39.062 38.487 0.201 0.000 1.113 296 N HN 0.603 nan 8.380 nan 0.000 0.502 297 c N 4.090 122.798 118.600 0.181 0.000 2.294 297 c HA 0.404 4.982 4.570 0.014 0.000 0.319 297 c C 0.776 174.919 174.090 0.088 0.000 1.164 297 c CA -0.791 55.602 56.329 0.106 0.000 1.497 297 c CB -1.204 41.342 42.510 0.060 0.000 2.061 297 c HN 0.951 nan 8.230 nan 0.000 0.438 298 N N 1.825 120.584 118.700 0.098 0.000 2.725 298 N HA -0.176 4.572 4.740 0.014 0.000 0.249 298 N C 0.991 176.534 175.510 0.056 0.000 1.103 298 N CA 2.062 55.156 53.050 0.073 0.000 0.707 298 N CB -1.014 37.499 38.487 0.043 0.000 1.043 298 N HN 1.443 nan 8.380 nan 0.000 0.553 299 G N -3.339 105.500 108.800 0.065 0.000 2.195 299 G HA2 -0.259 3.710 3.960 0.014 0.000 0.246 299 G HA3 -0.259 3.710 3.960 0.014 0.000 0.246 299 G C 0.135 175.055 174.900 0.034 0.000 0.984 299 G CA 0.386 45.506 45.100 0.033 0.000 0.633 299 G HN 0.661 nan 8.290 nan 0.000 0.525 300 S N 0.148 115.878 115.700 0.050 0.000 2.617 300 S HA 0.725 5.204 4.470 0.014 0.000 0.283 300 S C 0.320 174.975 174.600 0.091 0.000 1.189 300 S CA -0.567 57.659 58.200 0.044 0.000 1.036 300 S CB 1.459 64.679 63.200 0.033 0.000 1.014 300 S HN 0.413 nan 8.310 nan 0.000 0.522 301 L N 2.603 123.868 121.223 0.071 0.000 2.292 301 L HA 0.565 4.913 4.340 0.014 0.000 0.284 301 L C -0.827 176.213 176.870 0.284 0.000 1.065 301 L CA -0.526 54.421 54.840 0.178 0.000 0.806 301 L CB 1.004 43.144 42.059 0.136 0.000 1.175 301 L HN 0.285 nan 8.230 nan 0.000 0.431 302 V N 3.372 123.535 119.914 0.415 0.000 2.709 302 V HA 0.416 4.544 4.120 0.014 0.000 0.308 302 V C -0.456 175.890 176.094 0.421 0.000 1.062 302 V CA -0.841 61.721 62.300 0.436 0.000 0.901 302 V CB 2.242 34.232 31.823 0.278 0.000 1.003 302 V HN 0.604 nan 8.190 nan 0.000 0.425 303 K N 2.776 123.347 120.400 0.285 0.000 2.376 303 K HA 0.775 5.103 4.320 0.014 0.000 0.257 303 K C -1.545 175.117 176.600 0.103 0.000 0.939 303 K CA -0.440 55.871 56.287 0.039 0.000 0.809 303 K CB 1.960 34.196 32.500 -0.440 0.000 1.121 303 K HN 0.490 nan 8.250 nan 0.000 0.425 304 V N 6.218 126.222 119.914 0.151 0.000 2.376 304 V HA 0.337 4.466 4.120 0.014 0.000 0.287 304 V C -2.308 173.838 176.094 0.086 0.000 1.015 304 V CA -2.291 60.098 62.300 0.148 0.000 0.834 304 V CB 1.230 33.174 31.823 0.202 0.000 1.001 304 V HN 0.773 nan 8.190 nan 0.000 0.428 305 P HA 0.032 nan 4.420 nan 0.000 0.265 305 P C 0.673 177.970 177.300 -0.005 0.000 1.187 305 P CA 0.314 63.415 63.100 0.001 0.000 0.766 305 P CB 0.558 32.239 31.700 -0.032 0.000 0.820 306 S N -0.049 115.635 115.700 -0.027 0.000 2.557 306 S HA 0.021 4.499 4.470 0.014 0.000 0.223 306 S C 0.589 175.159 174.600 -0.049 0.000 0.969 306 S CA -0.124 58.062 58.200 -0.023 0.000 0.927 306 S CB -0.465 62.724 63.200 -0.018 0.000 0.806 306 S HN 0.472 nan 8.310 nan 0.000 0.489 307 D N 0.948 121.299 120.400 -0.081 0.000 2.615 307 D HA 0.173 4.821 4.640 0.014 0.000 0.236 307 D C 1.096 177.313 176.300 -0.137 0.000 1.233 307 D CA -0.505 53.436 54.000 -0.098 0.000 0.829 307 D CB 0.161 40.902 40.800 -0.099 0.000 1.024 307 D HN 0.198 nan 8.370 nan 0.000 0.490 308 V N 0.876 120.712 119.914 -0.130 0.000 2.407 308 V HA -0.278 3.850 4.120 0.014 0.000 0.248 308 V C 1.680 177.706 176.094 -0.113 0.000 1.055 308 V CA 1.744 63.954 62.300 -0.149 0.000 1.049 308 V CB -0.348 31.425 31.823 -0.083 0.000 0.662 308 V HN 0.239 nan 8.190 nan 0.000 0.455 309 N N 0.051 118.699 118.700 -0.087 0.000 2.069 309 N HA -0.225 4.523 4.740 0.014 0.000 0.191 309 N C 1.844 177.327 175.510 -0.044 0.000 1.031 309 N CA 1.836 54.849 53.050 -0.062 0.000 0.852 309 N CB -0.517 37.940 38.487 -0.050 0.000 1.018 309 N HN 0.525 nan 8.380 nan 0.000 0.423 310 Q N 1.014 120.781 119.800 -0.054 0.000 2.096 310 Q HA 0.040 4.388 4.340 0.014 0.000 0.204 310 Q C 2.112 178.085 176.000 -0.044 0.000 0.982 310 Q CA 1.048 56.824 55.803 -0.045 0.000 0.850 310 Q CB -0.349 28.356 28.738 -0.056 0.000 0.901 310 Q HN 0.386 nan 8.270 nan 0.000 0.422 311 L N -0.556 120.612 121.223 -0.090 0.000 2.046 311 L HA -0.176 4.172 4.340 0.014 0.000 0.208 311 L C 2.298 179.211 176.870 0.072 0.000 1.077 311 L CA 1.068 55.849 54.840 -0.098 0.000 0.747 311 L CB -0.470 41.374 42.059 -0.357 0.000 0.896 311 L HN 0.286 nan 8.230 nan 0.000 0.432 312 I N -0.535 120.091 120.570 0.093 0.000 2.179 312 I HA -0.252 3.926 4.170 0.014 0.000 0.242 312 I C 2.627 178.856 176.117 0.187 0.000 1.088 312 I CA 1.184 62.619 61.300 0.225 0.000 1.357 312 I CB -0.296 37.749 38.000 0.076 0.000 1.051 312 I HN 0.265 nan 8.210 nan 0.000 0.409 313 E N 0.726 120.977 120.200 0.084 0.000 2.110 313 E HA -0.208 4.150 4.350 0.014 0.000 0.193 313 E C 1.712 178.334 176.600 0.038 0.000 0.988 313 E CA 1.187 57.621 56.400 0.056 0.000 0.804 313 E CB -0.282 29.435 29.700 0.028 0.000 0.745 313 E HN 0.509 nan 8.360 nan 0.000 0.458 314 D N 0.902 121.319 120.400 0.028 0.000 2.097 314 D HA -0.114 4.534 4.640 0.014 0.000 0.195 314 D C 1.881 178.180 176.300 -0.002 0.000 0.989 314 D CA 1.394 55.399 54.000 0.008 0.000 0.827 314 D CB -0.296 40.502 40.800 -0.002 0.000 0.966 314 D HN 0.137 nan 8.370 nan 0.000 0.456 315 A N 0.378 123.208 122.820 0.016 0.000 2.019 315 A HA -0.087 4.241 4.320 0.014 0.000 0.219 315 A C 2.128 179.617 177.584 -0.158 0.000 1.164 315 A CA 0.860 52.841 52.037 -0.093 0.000 0.644 315 A CB -0.537 18.378 19.000 -0.142 0.000 0.805 315 A HN 0.237 nan 8.150 nan 0.000 0.449 316 L N -0.284 120.904 121.223 -0.059 0.000 2.628 316 L HA 0.119 4.467 4.340 0.014 0.000 0.229 316 L C 0.636 177.494 176.870 -0.021 0.000 1.137 316 L CA -0.273 54.542 54.840 -0.042 0.000 0.909 316 L CB -0.170 41.911 42.059 0.037 0.000 1.137 316 L HN 0.219 nan 8.230 nan 0.000 0.470 317 N N 1.202 119.886 118.700 -0.026 0.000 2.968 317 N HA 0.182 4.930 4.740 0.014 0.000 0.271 317 N C -1.220 174.272 175.510 -0.031 0.000 1.174 317 N CA 0.181 53.221 53.050 -0.017 0.000 1.096 317 N CB 0.126 38.606 38.487 -0.010 0.000 1.403 317 N HN -0.138 nan 8.380 nan 0.000 0.522 318 V N 2.231 122.125 119.914 -0.035 0.000 2.841 318 V HA 0.298 4.426 4.120 0.014 0.000 0.310 318 V C -0.032 176.032 176.094 -0.050 0.000 1.090 318 V CA -1.058 61.214 62.300 -0.047 0.000 0.930 318 V CB 2.265 34.050 31.823 -0.064 0.000 1.014 318 V HN 0.272 nan 8.190 nan 0.000 0.425 319 K N 2.445 122.807 120.400 -0.064 0.000 2.155 319 K HA 0.509 4.837 4.320 0.014 0.000 0.240 319 K C -0.108 176.395 176.600 -0.162 0.000 1.193 319 K CA 0.130 56.361 56.287 -0.092 0.000 1.104 319 K CB 0.501 32.952 32.500 -0.081 0.000 1.558 319 K HN 0.748 nan 8.250 nan 0.000 0.313 320 T N 0.208 114.654 114.554 -0.180 0.000 2.693 320 T HA 0.379 4.738 4.350 0.014 0.000 0.304 320 T C -1.338 173.224 174.700 -0.230 0.000 1.471 320 T CA -0.812 61.093 62.100 -0.324 0.000 0.993 320 T CB 0.417 69.173 68.868 -0.187 0.000 1.554 320 T HN 0.217 nan 8.240 nan 0.000 0.496 321 F N 2.100 122.072 119.950 0.037 0.000 2.443 321 F HA 0.557 5.092 4.527 0.013 0.000 0.353 321 F C 0.900 176.744 175.800 0.073 0.000 1.101 321 F CA -0.387 57.643 58.000 0.050 0.000 1.226 321 F CB 0.743 39.768 39.000 0.042 0.000 1.140 321 F HN 0.141 nan 8.300 nan 0.000 0.557 322 K N 2.465 123.027 120.400 0.270 0.000 2.427 322 K HA 0.697 5.026 4.320 0.014 0.000 0.252 322 K C -1.538 175.187 176.600 0.207 0.000 0.931 322 K CA -0.849 55.561 56.287 0.204 0.000 0.793 322 K CB 2.868 35.459 32.500 0.152 0.000 1.211 322 K HN 0.313 nan 8.250 nan 0.000 0.426 323 V N 3.717 123.756 119.914 0.207 0.000 2.588 323 V HA 0.437 4.565 4.120 0.014 0.000 0.304 323 V C -1.096 175.124 176.094 0.210 0.000 1.042 323 V CA -0.978 61.447 62.300 0.209 0.000 0.877 323 V CB 1.587 33.543 31.823 0.220 0.000 0.996 323 V HN 0.527 nan 8.190 nan 0.000 0.425 324 L N 6.047 127.386 121.223 0.194 0.000 2.313 324 L HA 0.788 5.137 4.340 0.014 0.000 0.283 324 L C -0.172 176.801 176.870 0.173 0.000 1.013 324 L CA -0.058 54.895 54.840 0.188 0.000 0.816 324 L CB 1.567 43.723 42.059 0.162 0.000 1.236 324 L HN 0.804 nan 8.230 nan 0.000 0.419 325 M N 1.324 121.032 119.600 0.179 0.000 2.575 325 M HA 0.920 5.409 4.480 0.014 0.000 0.284 325 M C -0.853 175.545 176.300 0.164 0.000 1.253 325 M CA -0.439 54.957 55.300 0.160 0.000 0.861 325 M CB 2.530 35.236 32.600 0.178 0.000 1.733 325 M HN 0.440 nan 8.290 nan 0.000 0.462 326 S N -0.374 115.410 115.700 0.139 0.000 2.595 326 S HA 0.651 5.129 4.470 0.014 0.000 0.270 326 S C 0.064 174.712 174.600 0.081 0.000 1.145 326 S CA 0.025 58.330 58.200 0.175 0.000 0.825 326 S CB 1.551 64.921 63.200 0.284 0.000 1.107 326 S HN 1.111 nan 8.310 nan 0.000 0.461 327 G N 0.472 109.308 108.800 0.060 0.000 2.939 327 G HA2 0.233 4.201 3.960 0.014 0.000 0.210 327 G HA3 0.233 4.201 3.960 0.014 0.000 0.210 327 G C 0.491 175.363 174.900 -0.047 0.000 1.160 327 G CA 0.785 45.874 45.100 -0.019 0.000 0.770 327 G HN 1.165 nan 8.290 nan 0.000 0.543 328 T N -1.337 113.190 114.554 -0.044 0.000 3.504 328 T HA 0.466 4.825 4.350 0.014 0.000 0.286 328 T C -0.483 174.219 174.700 0.004 0.000 1.530 328 T CA -0.716 61.342 62.100 -0.070 0.000 1.652 328 T CB 0.785 69.545 68.868 -0.181 0.000 0.895 328 T HN -0.076 nan 8.240 nan 0.000 0.674 329 L N 4.683 125.927 121.223 0.034 0.000 2.530 329 L HA 0.401 4.749 4.340 0.014 0.000 0.273 329 L C -2.145 174.749 176.870 0.041 0.000 1.141 329 L CA -1.463 53.414 54.840 0.062 0.000 0.905 329 L CB 0.167 42.252 42.059 0.043 0.000 1.202 329 L HN 0.331 nan 8.230 nan 0.000 0.473 330 P HA 0.174 nan 4.420 nan 0.000 0.281 330 P C 0.030 177.346 177.300 0.027 0.000 1.249 330 P CA -0.412 62.712 63.100 0.039 0.000 0.810 330 P CB 0.782 32.509 31.700 0.046 0.000 1.008 331 E N 0.531 120.746 120.200 0.024 0.000 2.204 331 E HA -0.081 4.277 4.350 0.014 0.000 0.195 331 E C 1.290 177.894 176.600 0.006 0.000 0.990 331 E CA 1.363 57.770 56.400 0.012 0.000 0.821 331 E CB -0.539 29.168 29.700 0.013 0.000 0.750 331 E HN 0.391 nan 8.360 nan 0.000 0.477 332 S N 0.577 116.283 115.700 0.009 0.000 2.593 332 S HA 0.024 4.502 4.470 0.014 0.000 0.217 332 S C 0.651 175.246 174.600 -0.008 0.000 0.966 332 S CA -0.295 57.904 58.200 -0.003 0.000 0.914 332 S CB 0.011 63.207 63.200 -0.006 0.000 0.776 332 S HN 0.067 nan 8.310 nan 0.000 0.523 333 L N 3.407 124.631 121.223 0.002 0.000 2.283 333 L HA 0.336 4.685 4.340 0.014 0.000 0.287 333 L C -0.563 176.310 176.870 0.006 0.000 1.073 333 L CA 0.681 55.522 54.840 0.001 0.000 0.822 333 L CB 0.183 42.253 42.059 0.018 0.000 1.186 333 L HN -0.103 nan 8.230 nan 0.000 0.436 334 T N 6.362 120.916 114.554 0.000 0.000 2.809 334 T HA 0.617 4.975 4.350 0.014 0.000 0.284 334 T C -0.734 173.976 174.700 0.016 0.000 0.992 334 T CA -0.596 61.508 62.100 0.007 0.000 0.957 334 T CB 1.311 70.177 68.868 -0.003 0.000 0.942 334 T HN 0.247 nan 8.240 nan 0.000 0.439 335 L N 2.420 123.663 121.223 0.032 0.000 2.401 335 L HA 0.498 4.847 4.340 0.014 0.000 0.266 335 L C 0.671 177.569 176.870 0.046 0.000 0.991 335 L CA -0.632 54.235 54.840 0.044 0.000 0.818 335 L CB 2.036 44.135 42.059 0.067 0.000 1.321 335 L HN 0.654 nan 8.230 nan 0.000 0.413 336 T N 2.040 116.621 114.554 0.044 0.000 2.946 336 T HA -0.012 4.346 4.350 0.014 0.000 0.311 336 T C 0.874 175.610 174.700 0.060 0.000 1.063 336 T CA 0.473 62.599 62.100 0.044 0.000 1.139 336 T CB -0.194 68.696 68.868 0.036 0.000 0.994 336 T HN 0.673 nan 8.240 nan 0.000 0.547 337 N N 1.234 119.972 118.700 0.063 0.000 2.725 337 N HA -0.190 4.559 4.740 0.014 0.000 0.251 337 N C -0.198 175.378 175.510 0.109 0.000 1.031 337 N CA 0.823 53.922 53.050 0.082 0.000 0.720 337 N CB -0.940 37.593 38.487 0.076 0.000 0.930 337 N HN 0.750 nan 8.380 nan 0.000 0.543 338 S N -0.413 115.351 115.700 0.107 0.000 2.654 338 S HA 0.638 5.116 4.470 0.014 0.000 0.283 338 S C -0.586 174.124 174.600 0.182 0.000 1.180 338 S CA -0.704 57.576 58.200 0.133 0.000 1.021 338 S CB 2.136 65.392 63.200 0.093 0.000 1.018 338 S HN 0.361 nan 8.310 nan 0.000 0.532 339 Y N 0.480 120.819 120.300 0.066 0.000 2.361 339 Y HA 0.502 5.060 4.550 0.015 0.000 0.328 339 Y C -0.652 175.286 175.900 0.063 0.000 1.044 339 Y CA -0.663 57.473 58.100 0.060 0.000 1.085 339 Y CB 1.490 39.990 38.460 0.067 0.000 1.194 339 Y HN 0.902 nan 8.280 nan 0.000 0.438 340 K N 7.216 127.470 120.400 -0.244 0.000 2.213 340 K HA 0.568 4.896 4.320 0.014 0.000 0.270 340 K C -1.380 175.137 176.600 -0.139 0.000 1.002 340 K CA -0.461 55.757 56.287 -0.114 0.000 0.868 340 K CB 0.727 33.159 32.500 -0.113 0.000 1.093 340 K HN 0.752 nan 8.250 nan 0.000 0.454 341 I N 4.826 125.419 120.570 0.039 0.000 2.339 341 I HA 0.198 4.376 4.170 0.014 0.000 0.290 341 I C -0.673 175.430 176.117 -0.023 0.000 0.994 341 I CA -1.114 60.216 61.300 0.050 0.000 1.191 341 I CB 1.838 39.926 38.000 0.147 0.000 1.343 341 I HN 0.271 nan 8.210 nan 0.000 0.458 342 V N 7.573 127.456 119.914 -0.051 0.000 2.347 342 V HA 0.222 4.351 4.120 0.014 0.000 0.280 342 V C 0.169 176.191 176.094 -0.120 0.000 1.021 342 V CA -0.690 61.556 62.300 -0.089 0.000 0.847 342 V CB 1.648 33.427 31.823 -0.073 0.000 0.990 342 V HN 0.377 nan 8.190 nan 0.000 0.444 343 V N 5.747 125.523 119.914 -0.231 0.000 2.405 343 V HA 0.212 4.341 4.120 0.014 0.000 0.264 343 V C 1.067 177.010 176.094 -0.251 0.000 1.048 343 V CA -0.191 61.917 62.300 -0.321 0.000 0.966 343 V CB 0.757 32.106 31.823 -0.790 0.000 1.015 343 V HN 0.854 nan 8.190 nan 0.000 0.477 344 N N 3.232 121.846 118.700 -0.143 0.000 2.280 344 N HA -0.022 4.727 4.740 0.014 0.000 0.192 344 N C 1.606 177.070 175.510 -0.077 0.000 1.109 344 N CA 0.094 53.088 53.050 -0.093 0.000 0.855 344 N CB 0.535 38.993 38.487 -0.049 0.000 0.974 344 N HN 0.807 nan 8.380 nan 0.000 0.482 345 E N 1.464 121.603 120.200 -0.102 0.000 2.171 345 E HA -0.148 4.210 4.350 0.014 0.000 0.197 345 E C 0.555 177.135 176.600 -0.034 0.000 0.997 345 E CA 0.571 56.945 56.400 -0.044 0.000 0.810 345 E CB 0.135 29.820 29.700 -0.026 0.000 0.738 345 E HN 0.319 nan 8.360 nan 0.000 0.467 349 R N 0.745 121.190 120.500 -0.091 0.000 2.488 349 R HA 0.359 4.708 4.340 0.014 0.000 0.215 349 R C 0.175 176.394 176.300 -0.135 0.000 1.293 349 R CA 0.269 56.350 56.100 -0.032 0.000 1.343 349 R CB 0.051 30.428 30.300 0.127 0.000 1.425 349 R HN 0.500 nan 8.270 nan 0.000 0.788 350 G N 0.808 109.481 108.800 -0.212 0.000 2.361 350 G HA2 0.036 4.004 3.960 0.014 0.000 0.260 350 G HA3 0.036 4.004 3.960 0.014 0.000 0.260 350 G C -0.623 174.094 174.900 -0.306 0.000 1.261 350 G CA -0.203 44.641 45.100 -0.428 0.000 0.897 350 G HN 0.384 nan 8.290 nan 0.000 0.499 351 E N 2.280 122.264 120.200 -0.360 0.000 2.105 351 E HA 0.228 4.586 4.350 0.014 0.000 0.285 351 E C -0.967 175.375 176.600 -0.429 0.000 1.055 351 E CA -0.451 55.773 56.400 -0.295 0.000 0.843 351 E CB 0.396 29.969 29.700 -0.212 0.000 1.067 351 E HN 0.487 nan 8.360 nan 0.000 0.398 352 Y N 3.360 123.463 120.300 -0.328 0.000 2.328 352 Y HA 0.282 4.841 4.550 0.014 0.000 0.337 352 Y C -0.676 174.972 175.900 -0.421 0.000 1.008 352 Y CA -0.418 57.516 58.100 -0.277 0.000 1.129 352 Y CB 0.947 39.283 38.460 -0.206 0.000 1.185 352 Y HN 0.457 nan 8.280 nan 0.000 0.476 353 Y N 2.077 122.319 120.300 -0.097 0.000 2.549 353 Y HA 0.460 5.018 4.550 0.014 0.000 0.339 353 Y C -1.018 175.020 175.900 0.230 0.000 1.053 353 Y CA -1.416 56.685 58.100 0.001 0.000 1.105 353 Y CB 1.891 40.226 38.460 -0.210 0.000 1.258 353 Y HN 0.557 nan 8.280 nan 0.000 0.478 354 Y N 1.113 121.620 120.300 0.345 0.000 2.386 354 Y HA 0.549 5.106 4.550 0.013 0.000 0.334 354 Y C -1.361 174.761 175.900 0.370 0.000 1.002 354 Y CA -1.298 57.017 58.100 0.357 0.000 1.068 354 Y CB 1.111 39.799 38.460 0.380 0.000 1.203 354 Y HN 0.715 nan 8.280 nan 0.000 0.443 355 c N 8.600 127.147 118.600 -0.088 0.000 2.184 355 c HA 0.281 4.859 4.570 0.014 0.000 0.328 355 c C -1.366 172.439 174.090 -0.475 0.000 1.081 355 c CA -1.288 54.965 56.329 -0.126 0.000 1.533 355 c CB -0.113 42.450 42.510 0.089 0.000 1.905 355 c HN 0.687 nan 8.230 nan 0.000 0.439 356 P HA 0.006 nan 4.420 nan 0.000 0.240 356 P C 0.265 177.469 177.300 -0.159 0.000 1.190 356 P CA 1.106 63.909 63.100 -0.495 0.000 0.781 356 P CB 0.264 31.802 31.700 -0.270 0.000 0.931 357 N N -0.429 118.192 118.700 -0.131 0.000 2.458 357 N HA 0.235 4.984 4.740 0.014 0.000 0.274 357 N C -0.912 174.533 175.510 -0.109 0.000 1.242 357 N CA -0.175 52.824 53.050 -0.085 0.000 0.904 357 N CB 0.652 39.097 38.487 -0.071 0.000 1.206 357 N HN -0.050 nan 8.380 nan 0.000 0.510 358 V N -1.003 118.838 119.914 -0.122 0.000 3.087 358 V HA 0.730 4.858 4.120 0.014 0.000 0.306 358 V C -1.202 174.854 176.094 -0.063 0.000 1.187 358 V CA -0.393 61.789 62.300 -0.196 0.000 0.999 358 V CB 2.435 33.986 31.823 -0.453 0.000 1.049 358 V HN 0.099 nan 8.190 nan 0.000 0.431 359 T N 1.596 116.156 114.554 0.011 0.000 2.942 359 T HA 0.360 4.719 4.350 0.014 0.000 0.327 359 T C 0.276 175.154 174.700 0.297 0.000 1.360 359 T CA 0.236 62.426 62.100 0.150 0.000 1.055 359 T CB 1.632 70.538 68.868 0.063 0.000 1.261 359 T HN 1.232 nan 8.240 nan 0.000 0.485 360 S N 2.159 118.028 115.700 0.282 0.000 2.597 360 S HA 0.242 4.720 4.470 0.014 0.000 0.224 360 S C 0.465 175.118 174.600 0.087 0.000 0.955 360 S CA -0.337 57.983 58.200 0.199 0.000 0.933 360 S CB -0.274 62.992 63.200 0.111 0.000 0.788 360 S HN 0.786 nan 8.310 nan 0.000 0.488 361 E N 1.247 121.473 120.200 0.043 0.000 2.608 361 E HA 0.008 4.366 4.350 0.014 0.000 0.259 361 E C 0.885 177.489 176.600 0.006 0.000 0.951 361 E CA -0.086 56.297 56.400 -0.028 0.000 0.945 361 E CB 0.330 29.995 29.700 -0.059 0.000 0.916 361 E HN 0.407 nan 8.360 nan 0.000 0.477 362 L N 4.935 126.160 121.223 0.004 0.000 1.997 362 L HA -0.284 4.065 4.340 0.014 0.000 0.216 362 L C 2.653 179.540 176.870 0.028 0.000 1.074 362 L CA 2.301 57.160 54.840 0.030 0.000 0.763 362 L CB -0.389 41.695 42.059 0.043 0.000 0.890 362 L HN 0.690 nan 8.230 nan 0.000 0.434 363 R N -0.032 120.479 120.500 0.018 0.000 2.189 363 R HA -0.144 4.205 4.340 0.014 0.000 0.223 363 R C 1.518 177.831 176.300 0.022 0.000 1.092 363 R CA 1.148 57.259 56.100 0.019 0.000 0.989 363 R CB -0.271 30.037 30.300 0.013 0.000 0.876 363 R HN 0.347 nan 8.270 nan 0.000 0.457 364 K N 0.373 120.787 120.400 0.024 0.000 2.358 364 K HA 0.121 4.449 4.320 0.014 0.000 0.200 364 K C 1.620 178.254 176.600 0.056 0.000 1.030 364 K CA -0.215 56.092 56.287 0.032 0.000 1.097 364 K CB 0.422 32.937 32.500 0.025 0.000 0.862 364 K HN 0.121 nan 8.250 nan 0.000 0.534 365 R N 2.147 122.686 120.500 0.064 0.000 2.080 365 R HA -0.143 4.206 4.340 0.014 0.000 0.236 365 R C 2.018 178.375 176.300 0.095 0.000 1.137 365 R CA 1.653 57.810 56.100 0.094 0.000 0.943 365 R CB -0.177 30.165 30.300 0.071 0.000 0.846 365 R HN 0.201 nan 8.270 nan 0.000 0.431 366 N N -0.059 118.678 118.700 0.062 0.000 2.094 366 N HA -0.194 4.555 4.740 0.014 0.000 0.191 366 N C 1.646 177.188 175.510 0.052 0.000 1.023 366 N CA 1.972 55.054 53.050 0.053 0.000 0.857 366 N CB -0.104 38.405 38.487 0.036 0.000 1.013 366 N HN 0.367 nan 8.380 nan 0.000 0.426 367 S N -0.247 115.479 115.700 0.044 0.000 2.453 367 S HA 0.038 4.516 4.470 0.014 0.000 0.231 367 S C 1.399 176.019 174.600 0.033 0.000 1.005 367 S CA 0.520 58.737 58.200 0.029 0.000 0.949 367 S CB -0.156 63.056 63.200 0.019 0.000 0.774 367 S HN 0.328 nan 8.310 nan 0.000 0.510 368 N N 0.973 119.718 118.700 0.074 0.000 2.422 368 N HA 0.138 4.887 4.740 0.014 0.000 0.181 368 N C 1.203 176.818 175.510 0.176 0.000 1.080 368 N CA 0.396 53.501 53.050 0.092 0.000 0.893 368 N CB -0.067 38.508 38.487 0.146 0.000 0.973 368 N HN 0.329 nan 8.380 nan 0.000 0.456 369 I N 2.364 123.041 120.570 0.179 0.000 2.145 369 I HA -0.201 3.978 4.170 0.014 0.000 0.244 369 I C -0.577 175.601 176.117 0.100 0.000 1.075 369 I CA 1.578 62.990 61.300 0.187 0.000 1.332 369 I CB -2.441 35.627 38.000 0.114 0.000 1.033 369 I HN 0.070 nan 8.210 nan 0.000 0.410 370 P HA -0.105 nan 4.420 nan 0.000 0.218 370 P C 2.173 179.458 177.300 -0.024 0.000 1.149 370 P CA 1.465 64.517 63.100 -0.080 0.000 0.817 370 P CB -0.029 31.606 31.700 -0.110 0.000 0.785 371 I N -2.162 118.393 120.570 -0.025 0.000 2.202 371 I HA -0.251 3.927 4.170 0.014 0.000 0.242 371 I C 2.545 178.628 176.117 -0.057 0.000 1.091 371 I CA 1.453 62.708 61.300 -0.076 0.000 1.368 371 I CB -0.985 36.920 38.000 -0.158 0.000 1.058 371 I HN -0.156 nan 8.210 nan 0.000 0.410 372 Y N 1.496 121.827 120.300 0.053 0.000 2.128 372 Y HA -0.318 4.240 4.550 0.013 0.000 0.284 372 Y C 3.142 179.092 175.900 0.083 0.000 1.154 372 Y CA 1.929 60.081 58.100 0.086 0.000 1.149 372 Y CB -0.901 37.640 38.460 0.135 0.000 0.976 372 Y HN 0.283 nan 8.280 nan 0.000 0.505 373 S N -0.229 115.605 115.700 0.223 0.000 2.368 373 S HA -0.208 4.271 4.470 0.014 0.000 0.225 373 S C 1.984 176.644 174.600 0.100 0.000 1.030 373 S CA 1.647 59.940 58.200 0.155 0.000 0.999 373 S CB -1.020 62.256 63.200 0.128 0.000 0.844 373 S HN 0.449 nan 8.310 nan 0.000 0.459 374 I N 1.409 122.016 120.570 0.063 0.000 2.252 374 I HA -0.095 4.084 4.170 0.014 0.000 0.245 374 I C 2.486 178.642 176.117 0.064 0.000 1.102 374 I CA 1.032 62.357 61.300 0.040 0.000 1.385 374 I CB -0.386 37.616 38.000 0.003 0.000 1.064 374 I HN 0.265 nan 8.210 nan 0.000 0.414 375 L N 0.074 121.345 121.223 0.081 0.000 2.042 375 L HA -0.234 4.114 4.340 0.014 0.000 0.210 375 L C 2.501 179.441 176.870 0.117 0.000 1.076 375 L CA 1.398 56.326 54.840 0.147 0.000 0.749 375 L CB -0.539 41.611 42.059 0.151 0.000 0.893 375 L HN 0.283 nan 8.230 nan 0.000 0.432 376 L N -0.548 120.733 121.223 0.096 0.000 2.093 376 L HA -0.187 4.161 4.340 0.014 0.000 0.208 376 L C 2.636 179.550 176.870 0.074 0.000 1.085 376 L CA 1.242 56.117 54.840 0.058 0.000 0.755 376 L CB -0.390 41.730 42.059 0.102 0.000 0.904 376 L HN 0.231 nan 8.230 nan 0.000 0.435 377 K N -0.180 120.271 120.400 0.085 0.000 2.057 377 K HA -0.182 4.146 4.320 0.014 0.000 0.206 377 K C 2.224 178.901 176.600 0.128 0.000 1.050 377 K CA 1.023 57.372 56.287 0.102 0.000 0.935 377 K CB -0.151 32.390 32.500 0.068 0.000 0.715 377 K HN 0.144 nan 8.250 nan 0.000 0.439 378 R N 1.079 121.641 120.500 0.104 0.000 2.127 378 R HA -0.081 4.268 4.340 0.014 0.000 0.238 378 R C 2.092 178.462 176.300 0.117 0.000 1.134 378 R CA 1.144 57.312 56.100 0.115 0.000 0.975 378 R CB -0.087 30.291 30.300 0.130 0.000 0.865 378 R HN 0.172 nan 8.270 nan 0.000 0.447 379 I N -0.925 119.667 120.570 0.036 0.000 2.406 379 I HA -0.222 3.956 4.170 0.014 0.000 0.249 379 I C 1.960 178.044 176.117 -0.054 0.000 1.122 379 I CA 0.730 61.931 61.300 -0.166 0.000 1.431 379 I CB -0.282 37.408 38.000 -0.516 0.000 1.087 379 I HN 0.206 nan 8.210 nan 0.000 0.424 380 Y N 2.099 122.355 120.300 -0.075 0.000 2.145 380 Y HA -0.250 4.309 4.550 0.014 0.000 0.286 380 Y C 2.552 178.440 175.900 -0.019 0.000 1.145 380 Y CA 1.644 59.723 58.100 -0.036 0.000 1.148 380 Y CB 0.037 38.487 38.460 -0.018 0.000 0.981 380 Y HN 0.061 nan 8.280 nan 0.000 0.507 381 E N 0.240 120.459 120.200 0.032 0.000 2.110 381 E HA -0.181 4.178 4.350 0.014 0.000 0.193 381 E C 1.431 177.976 176.600 -0.092 0.000 0.988 381 E CA 1.096 57.467 56.400 -0.048 0.000 0.804 381 E CB -0.406 29.332 29.700 0.063 0.000 0.745 381 E HN 0.598 nan 8.360 nan 0.000 0.458 382 N N 0.556 119.230 118.700 -0.043 0.000 2.398 382 N HA -0.022 4.726 4.740 0.014 0.000 0.188 382 N C 0.484 175.970 175.510 -0.040 0.000 1.122 382 N CA 0.070 53.108 53.050 -0.021 0.000 0.866 382 N CB 0.530 39.040 38.487 0.038 0.000 0.970 382 N HN -0.078 nan 8.380 nan 0.000 0.462 383 S N -0.482 115.160 115.700 -0.097 0.000 2.687 383 S HA 0.322 4.800 4.470 0.014 0.000 0.283 383 S C 1.291 175.809 174.600 -0.137 0.000 1.170 383 S CA -0.522 57.624 58.200 -0.089 0.000 1.008 383 S CB 1.232 64.383 63.200 -0.082 0.000 1.026 383 S HN 0.277 nan 8.310 nan 0.000 0.541 384 S N 2.118 117.765 115.700 -0.088 0.000 2.527 384 S HA 0.369 4.848 4.470 0.014 0.000 0.227 384 S C 0.376 174.928 174.600 -0.080 0.000 1.059 384 S CA -0.287 57.859 58.200 -0.090 0.000 0.919 384 S CB -0.138 63.033 63.200 -0.048 0.000 0.805 384 S HN 0.632 nan 8.310 nan 0.000 0.500 385 K N 1.427 121.805 120.400 -0.036 0.000 2.177 385 K HA 0.582 4.910 4.320 0.014 0.000 0.238 385 K C -0.138 176.486 176.600 0.041 0.000 1.015 385 K CA -0.633 55.661 56.287 0.013 0.000 0.922 385 K CB 0.924 33.454 32.500 0.050 0.000 1.127 385 K HN 0.063 nan 8.250 nan 0.000 0.469 386 S N 0.340 116.116 115.700 0.127 0.000 2.569 386 S HA 0.070 4.548 4.470 0.014 0.000 0.274 386 S C -0.377 174.360 174.600 0.229 0.000 1.353 386 S CA -0.467 57.852 58.200 0.198 0.000 1.023 386 S CB 0.471 63.820 63.200 0.248 0.000 0.876 386 S HN 0.252 nan 8.310 nan 0.000 0.540 387 V N 3.281 123.322 119.914 0.212 0.000 2.443 387 V HA 0.318 4.446 4.120 0.014 0.000 0.293 387 V C -0.287 175.848 176.094 0.070 0.000 1.021 387 V CA -0.527 61.878 62.300 0.176 0.000 0.848 387 V CB 1.422 33.337 31.823 0.154 0.000 0.998 387 V HN 0.671 nan 8.190 nan 0.000 0.424 388 L N 5.570 126.788 121.223 -0.008 0.000 2.360 388 L HA 0.468 4.817 4.340 0.014 0.000 0.276 388 L C -0.525 176.285 176.870 -0.099 0.000 1.121 388 L CA -0.028 54.710 54.840 -0.170 0.000 0.845 388 L CB 1.309 43.194 42.059 -0.289 0.000 1.143 388 L HN 0.411 nan 8.230 nan 0.000 0.452 389 V N 4.209 123.981 119.914 -0.235 0.000 2.531 389 V HA 0.416 4.545 4.120 0.014 0.000 0.301 389 V C -0.566 175.260 176.094 -0.447 0.000 1.034 389 V CA -0.601 61.554 62.300 -0.241 0.000 0.865 389 V CB 1.632 33.340 31.823 -0.191 0.000 0.995 389 V HN 0.358 nan 8.190 nan 0.000 0.424 390 F N 4.094 123.857 119.950 -0.312 0.000 2.458 390 F HA 0.734 5.270 4.527 0.014 0.000 0.336 390 F C -0.259 175.282 175.800 -0.431 0.000 1.114 390 F CA -0.457 57.418 58.000 -0.209 0.000 0.987 390 F CB 1.591 40.536 39.000 -0.091 0.000 1.130 390 F HN 0.309 nan 8.300 nan 0.000 0.458 391 F N 3.472 123.489 119.950 0.112 0.000 2.507 391 F HA 0.412 4.947 4.527 0.013 0.000 0.327 391 F C -1.485 174.354 175.800 0.065 0.000 1.068 391 F CA -2.084 55.931 58.000 0.025 0.000 0.965 391 F CB 1.264 40.225 39.000 -0.065 0.000 1.192 391 F HN 0.267 nan 8.300 nan 0.000 0.476 392 P HA -0.053 nan 4.420 nan 0.000 0.230 392 P C -0.188 177.192 177.300 0.135 0.000 1.158 392 P CA 0.918 64.102 63.100 0.139 0.000 0.769 392 P CB 0.289 32.049 31.700 0.099 0.000 0.807 393 S N -2.837 112.952 115.700 0.148 0.000 2.588 393 S HA 0.256 4.734 4.470 0.014 0.000 0.269 393 S C 0.232 174.889 174.600 0.094 0.000 1.157 393 S CA -0.751 57.519 58.200 0.116 0.000 0.824 393 S CB 0.566 63.813 63.200 0.077 0.000 1.126 393 S HN -0.082 nan 8.310 nan 0.000 0.464 394 Y N 1.063 121.358 120.300 -0.009 0.000 2.263 394 Y HA 0.052 4.610 4.550 0.013 0.000 0.292 394 Y C 2.336 178.175 175.900 -0.101 0.000 1.130 394 Y CA 2.132 60.197 58.100 -0.059 0.000 1.179 394 Y CB -0.209 38.226 38.460 -0.042 0.000 0.998 394 Y HN 0.985 nan 8.280 nan 0.000 0.532 395 E N 0.333 120.506 120.200 -0.045 0.000 2.086 395 E HA -0.355 4.004 4.350 0.014 0.000 0.200 395 E C 2.315 178.769 176.600 -0.244 0.000 1.012 395 E CA 2.163 58.486 56.400 -0.129 0.000 0.812 395 E CB -0.361 29.332 29.700 -0.011 0.000 0.743 395 E HN 0.637 nan 8.360 nan 0.000 0.453 396 M N 0.360 119.843 119.600 -0.195 0.000 2.099 396 M HA -0.128 4.361 4.480 0.014 0.000 0.262 396 M C 2.366 178.342 176.300 -0.539 0.000 1.067 396 M CA 1.290 56.453 55.300 -0.229 0.000 1.124 396 M CB -0.134 32.421 32.600 -0.075 0.000 1.353 396 M HN 0.373 nan 8.290 nan 0.000 0.410 397 L N 0.413 121.153 121.223 -0.804 0.000 1.997 397 L HA -0.299 4.049 4.340 0.014 0.000 0.216 397 L C 2.353 178.682 176.870 -0.902 0.000 1.074 397 L CA 1.801 55.836 54.840 -1.341 0.000 0.763 397 L CB -0.492 41.044 42.059 -0.871 0.000 0.890 397 L HN 0.356 nan 8.230 nan 0.000 0.434 398 E N -0.117 119.615 120.200 -0.779 0.000 2.072 398 E HA -0.181 4.178 4.350 0.014 0.000 0.191 398 E C 2.372 178.746 176.600 -0.377 0.000 0.985 398 E CA 1.488 57.543 56.400 -0.575 0.000 0.801 398 E CB -0.233 29.101 29.700 -0.609 0.000 0.750 398 E HN 0.737 nan 8.360 nan 0.000 0.452 399 S N 0.193 115.702 115.700 -0.319 0.000 2.382 399 S HA -0.104 4.374 4.470 0.014 0.000 0.228 399 S C 2.245 176.791 174.600 -0.089 0.000 1.027 399 S CA 1.298 59.399 58.200 -0.165 0.000 0.991 399 S CB -0.571 62.573 63.200 -0.093 0.000 0.823 399 S HN 0.043 nan 8.310 nan 0.000 0.469 400 V N 2.199 122.016 119.914 -0.161 0.000 2.379 400 V HA -0.045 4.084 4.120 0.014 0.000 0.245 400 V C 2.892 178.938 176.094 -0.080 0.000 1.044 400 V CA 1.819 64.097 62.300 -0.035 0.000 1.036 400 V CB -0.896 30.910 31.823 -0.028 0.000 0.664 400 V HN 0.484 nan 8.190 nan 0.000 0.453 401 R N 0.782 121.146 120.500 -0.227 0.000 2.103 401 R HA -0.201 4.147 4.340 0.014 0.000 0.242 401 R C 2.273 178.466 176.300 -0.178 0.000 1.142 401 R CA 2.366 58.352 56.100 -0.191 0.000 0.960 401 R CB -0.518 29.638 30.300 -0.240 0.000 0.858 401 R HN 0.717 nan 8.270 nan 0.000 0.439 402 I N -1.897 118.515 120.570 -0.263 0.000 3.010 402 I HA -0.153 4.025 4.170 0.014 0.000 0.271 402 I C 0.609 176.460 176.117 -0.443 0.000 1.293 402 I CA 1.394 62.486 61.300 -0.346 0.000 1.452 402 I CB -0.273 37.473 38.000 -0.423 0.000 1.082 402 I HN 0.127 nan 8.210 nan 0.000 0.484 403 H N 1.310 120.351 119.070 -0.048 0.000 2.486 403 H HA 0.440 5.004 4.556 0.014 0.000 0.284 403 H C 0.655 175.968 175.328 -0.025 0.000 1.103 403 H CA -0.018 56.014 56.048 -0.026 0.000 1.089 403 H CB 0.593 30.349 29.762 -0.008 0.000 1.603 403 H HN 0.417 nan 8.280 nan 0.000 0.557 404 L N 0.699 121.932 121.223 0.016 0.000 3.141 404 L HA 0.177 4.526 4.340 0.014 0.000 0.267 404 L C 0.847 177.688 176.870 -0.049 0.000 1.281 404 L CA -0.289 54.542 54.840 -0.016 0.000 1.037 404 L CB 0.583 42.617 42.059 -0.042 0.000 1.407 404 L HN -0.032 nan 8.230 nan 0.000 0.566 405 S N 0.418 116.099 115.700 -0.031 0.000 2.552 405 S HA 0.298 4.776 4.470 0.014 0.000 0.289 405 S C 1.419 176.000 174.600 -0.032 0.000 1.304 405 S CA 1.064 59.243 58.200 -0.035 0.000 1.063 405 S CB 0.661 63.848 63.200 -0.022 0.000 0.848 405 S HN 0.749 nan 8.310 nan 0.000 0.499 406 G N 3.666 112.443 108.800 -0.038 0.000 2.217 406 G HA2 -0.199 3.769 3.960 0.014 0.000 0.246 406 G HA3 -0.199 3.769 3.960 0.014 0.000 0.246 406 G C 0.127 174.988 174.900 -0.065 0.000 0.990 406 G CA 0.182 45.262 45.100 -0.033 0.000 0.627 406 G HN 0.742 nan 8.290 nan 0.000 0.522 407 I N 2.327 122.818 120.570 -0.130 0.000 2.354 407 I HA 0.308 4.486 4.170 0.014 0.000 0.292 407 I C -2.094 173.883 176.117 -0.234 0.000 0.989 407 I CA -2.220 58.901 61.300 -0.298 0.000 1.188 407 I CB 1.888 39.613 38.000 -0.459 0.000 1.342 407 I HN -0.144 nan 8.210 nan 0.000 0.457 408 P HA 0.105 nan 4.420 nan 0.000 0.267 408 P C -0.886 176.445 177.300 0.052 0.000 1.209 408 P CA 0.030 63.128 63.100 -0.003 0.000 0.763 408 P CB 0.626 32.323 31.700 -0.005 0.000 0.816 409 V N 5.507 125.473 119.914 0.086 0.000 2.638 409 V HA 0.419 4.548 4.120 0.014 0.000 0.306 409 V C 0.038 176.128 176.094 -0.006 0.000 1.052 409 V CA -0.535 61.780 62.300 0.026 0.000 0.885 409 V CB 1.953 33.751 31.823 -0.042 0.000 0.999 409 V HN 0.373 nan 8.190 nan 0.000 0.424 410 I N 4.008 124.547 120.570 -0.051 0.000 2.378 410 I HA 0.513 4.692 4.170 0.014 0.000 0.291 410 I C 0.045 176.102 176.117 -0.099 0.000 0.992 410 I CA -0.451 60.768 61.300 -0.135 0.000 1.154 410 I CB 1.841 39.700 38.000 -0.235 0.000 1.315 410 I HN 0.608 nan 8.210 nan 0.000 0.448 411 E N 4.368 124.517 120.200 -0.085 0.000 2.243 411 E HA 0.323 4.681 4.350 0.014 0.000 0.260 411 E C 0.015 176.575 176.600 -0.068 0.000 0.985 411 E CA -0.728 55.638 56.400 -0.057 0.000 0.858 411 E CB 2.186 31.880 29.700 -0.011 0.000 1.210 411 E HN 0.537 nan 8.360 nan 0.000 0.411 412 E N 0.799 120.971 120.200 -0.046 0.000 2.040 412 E HA -0.098 4.260 4.350 0.014 0.000 0.205 412 E C 1.442 178.025 176.600 -0.028 0.000 0.936 412 E CA 0.249 56.624 56.400 -0.041 0.000 0.900 412 E CB -0.085 29.608 29.700 -0.012 0.000 0.889 412 E HN 0.313 nan 8.360 nan 0.000 0.503 413 N N 1.631 120.319 118.700 -0.021 0.000 2.289 413 N HA -0.122 4.627 4.740 0.014 0.000 0.184 413 N C 0.429 175.913 175.510 -0.043 0.000 1.016 413 N CA 0.500 53.529 53.050 -0.035 0.000 0.872 413 N CB -0.099 38.356 38.487 -0.053 0.000 0.973 413 N HN -0.069 nan 8.380 nan 0.000 0.433 414 K N 2.165 122.544 120.400 -0.034 0.000 2.160 414 K HA -0.103 4.225 4.320 0.014 0.000 0.263 414 K C 0.174 176.755 176.600 -0.032 0.000 1.120 414 K CA 0.486 56.758 56.287 -0.026 0.000 1.115 414 K CB -0.449 32.056 32.500 0.008 0.000 0.971 414 K HN 0.207 nan 8.250 nan 0.000 0.400 415 K N 0.230 120.610 120.400 -0.034 0.000 3.507 415 K HA -0.191 4.137 4.320 0.014 0.000 0.287 415 K C 0.083 176.661 176.600 -0.036 0.000 0.922 415 K CA 1.934 58.201 56.287 -0.033 0.000 1.216 415 K CB -1.131 31.349 32.500 -0.033 0.000 1.428 415 K HN 0.525 nan 8.250 nan 0.000 0.453 416 T N 0.889 115.418 114.554 -0.042 0.000 2.824 416 T HA 0.346 4.704 4.350 0.014 0.000 0.280 416 T C -0.386 174.294 174.700 -0.033 0.000 0.995 416 T CA -0.638 61.432 62.100 -0.050 0.000 1.009 416 T CB 1.768 70.588 68.868 -0.079 0.000 0.955 416 T HN 0.159 nan 8.240 nan 0.000 0.452 417 R N 1.372 121.859 120.500 -0.021 0.000 2.428 417 R HA 0.254 4.602 4.340 0.014 0.000 0.294 417 R C 1.210 177.527 176.300 0.028 0.000 1.000 417 R CA -0.391 55.717 56.100 0.012 0.000 0.960 417 R CB 0.476 30.785 30.300 0.016 0.000 1.076 417 R HN 0.867 nan 8.270 nan 0.000 0.475 418 H N 2.394 121.449 119.070 -0.026 0.000 2.330 418 H HA -0.253 4.311 4.556 0.014 0.000 0.290 418 H C 1.010 176.328 175.328 -0.017 0.000 1.111 418 H CA 2.849 58.884 56.048 -0.022 0.000 1.226 418 H CB 0.420 30.177 29.762 -0.008 0.000 1.355 418 H HN 0.721 nan 8.280 nan 0.000 0.485 419 E N -0.574 119.713 120.200 0.146 0.000 2.086 419 E HA -0.288 4.071 4.350 0.014 0.000 0.200 419 E C 2.206 178.816 176.600 0.016 0.000 1.012 419 E CA 1.482 57.932 56.400 0.082 0.000 0.812 419 E CB -0.090 29.642 29.700 0.053 0.000 0.743 419 E HN 0.508 nan 8.360 nan 0.000 0.453 420 E N 0.527 120.717 120.200 -0.018 0.000 2.107 420 E HA -0.118 4.241 4.350 0.014 0.000 0.191 420 E C 2.009 178.549 176.600 -0.100 0.000 0.982 420 E CA 0.642 57.011 56.400 -0.051 0.000 0.809 420 E CB -0.078 29.588 29.700 -0.058 0.000 0.756 420 E HN 0.044 nan 8.360 nan 0.000 0.459 421 V N 0.963 120.787 119.914 -0.150 0.000 2.231 421 V HA -0.310 3.818 4.120 0.014 0.000 0.248 421 V C 2.535 178.536 176.094 -0.155 0.000 1.054 421 V CA 2.054 64.223 62.300 -0.218 0.000 1.015 421 V CB -0.694 30.926 31.823 -0.340 0.000 0.638 421 V HN 0.294 nan 8.190 nan 0.000 0.444 422 L N -0.406 120.748 121.223 -0.115 0.000 2.042 422 L HA -0.223 4.126 4.340 0.014 0.000 0.210 422 L C 2.612 179.490 176.870 0.013 0.000 1.076 422 L CA 1.787 56.615 54.840 -0.019 0.000 0.749 422 L CB -0.737 41.346 42.059 0.042 0.000 0.893 422 L HN 0.409 nan 8.230 nan 0.000 0.432 423 E N 0.164 120.364 120.200 0.000 0.000 2.077 423 E HA -0.221 4.137 4.350 0.014 0.000 0.193 423 E C 2.355 178.971 176.600 0.028 0.000 0.989 423 E CA 1.104 57.513 56.400 0.016 0.000 0.800 423 E CB -0.162 29.541 29.700 0.006 0.000 0.746 423 E HN 0.448 nan 8.360 nan 0.000 0.452 424 L N 0.362 121.577 121.223 -0.013 0.000 2.093 424 L HA -0.179 4.170 4.340 0.014 0.000 0.208 424 L C 2.583 179.560 176.870 0.179 0.000 1.085 424 L CA 0.892 55.742 54.840 0.016 0.000 0.755 424 L CB -0.256 41.634 42.059 -0.282 0.000 0.904 424 L HN 0.218 nan 8.230 nan 0.000 0.435 425 M N -0.533 119.137 119.600 0.115 0.000 2.080 425 M HA -0.250 4.239 4.480 0.014 0.000 0.260 425 M C 2.243 178.642 176.300 0.165 0.000 1.068 425 M CA 1.795 57.211 55.300 0.193 0.000 1.109 425 M CB -0.542 32.138 32.600 0.133 0.000 1.342 425 M HN 0.159 nan 8.290 nan 0.000 0.405 426 K N -0.901 119.569 120.400 0.116 0.000 2.211 426 K HA -0.128 4.200 4.320 0.014 0.000 0.204 426 K C 1.709 178.362 176.600 0.088 0.000 1.047 426 K CA 1.402 57.743 56.287 0.091 0.000 0.935 426 K CB -0.270 32.272 32.500 0.070 0.000 0.728 426 K HN 0.246 nan 8.250 nan 0.000 0.452 427 T N -0.142 114.480 114.554 0.114 0.000 3.145 427 T HA 0.244 4.603 4.350 0.014 0.000 0.255 427 T C -0.137 174.626 174.700 0.105 0.000 1.039 427 T CA 0.131 62.291 62.100 0.101 0.000 0.928 427 T CB 0.275 69.202 68.868 0.099 0.000 1.029 427 T HN 0.395 nan 8.240 nan 0.000 0.554 428 G N 0.576 109.447 108.800 0.119 0.000 2.368 428 G HA2 0.368 4.336 3.960 0.014 0.000 0.293 428 G HA3 0.368 4.336 3.960 0.014 0.000 0.293 428 G C -1.875 172.987 174.900 -0.062 0.000 1.467 428 G CA -0.957 44.131 45.100 -0.020 0.000 0.804 428 G HN 0.183 nan 8.290 nan 0.000 0.535 429 K N 0.633 120.905 120.400 -0.212 0.000 2.267 429 K HA 0.603 4.932 4.320 0.014 0.000 0.282 429 K C -1.285 175.251 176.600 -0.107 0.000 1.078 429 K CA -0.453 55.770 56.287 -0.107 0.000 0.903 429 K CB 0.371 32.774 32.500 -0.162 0.000 1.111 429 K HN 0.445 nan 8.250 nan 0.000 0.475 430 Y N 2.616 123.060 120.300 0.239 0.000 2.499 430 Y HA 0.309 4.867 4.550 0.014 0.000 0.347 430 Y C -0.465 175.567 175.900 0.221 0.000 0.987 430 Y CA -1.236 56.993 58.100 0.216 0.000 1.044 430 Y CB 1.505 40.010 38.460 0.074 0.000 1.245 430 Y HN 0.390 nan 8.280 nan 0.000 0.461 431 L N 3.583 124.957 121.223 0.251 0.000 2.334 431 L HA 0.395 4.744 4.340 0.014 0.000 0.286 431 L C -0.969 175.941 176.870 0.065 0.000 1.108 431 L CA -0.198 54.718 54.840 0.126 0.000 0.875 431 L CB -0.141 41.890 42.059 -0.047 0.000 1.246 431 L HN 0.426 nan 8.230 nan 0.000 0.439 432 V N 6.563 126.495 119.914 0.029 0.000 2.408 432 V HA 0.274 4.402 4.120 0.014 0.000 0.267 432 V C 0.462 176.485 176.094 -0.119 0.000 1.047 432 V CA -0.137 62.121 62.300 -0.070 0.000 0.937 432 V CB 0.731 32.473 31.823 -0.135 0.000 0.999 432 V HN 0.675 nan 8.190 nan 0.000 0.472 433 M N 7.213 126.763 119.600 -0.082 0.000 2.101 433 M HA 0.617 5.105 4.480 0.014 0.000 0.340 433 M C -0.901 175.361 176.300 -0.063 0.000 1.057 433 M CA -0.082 55.216 55.300 -0.003 0.000 0.984 433 M CB 1.259 33.893 32.600 0.057 0.000 1.560 433 M HN 0.449 nan 8.290 nan 0.000 0.435 434 L N 2.275 123.413 121.223 -0.142 0.000 2.277 434 L HA 0.834 5.183 4.340 0.014 0.000 0.254 434 L C -0.703 176.203 176.870 0.059 0.000 1.044 434 L CA -1.332 53.407 54.840 -0.169 0.000 0.842 434 L CB 2.203 43.941 42.059 -0.534 0.000 1.422 434 L HN 0.295 nan 8.230 nan 0.000 0.422 435 V N 0.700 120.708 119.914 0.155 0.000 2.667 435 V HA 0.460 4.589 4.120 0.014 0.000 0.308 435 V C 0.254 176.547 176.094 0.330 0.000 1.048 435 V CA -0.505 61.948 62.300 0.256 0.000 0.928 435 V CB 1.804 33.751 31.823 0.205 0.000 1.004 435 V HN 0.645 nan 8.190 nan 0.000 0.444 453 F N -0.766 119.226 119.950 0.070 0.000 2.591 453 F HA 0.537 5.072 4.527 0.014 0.000 0.309 453 F C 0.542 176.387 175.800 0.074 0.000 1.098 453 F CA -0.635 57.410 58.000 0.075 0.000 0.937 453 F CB 1.517 40.572 39.000 0.091 0.000 1.250 453 F HN 0.341 nan 8.300 nan 0.000 0.447 454 E N 1.621 121.888 120.200 0.112 0.000 2.028 454 E HA 0.014 4.373 4.350 0.014 0.000 0.190 454 E C 0.043 176.708 176.600 0.109 0.000 0.984 454 E CA 1.370 57.792 56.400 0.037 0.000 0.800 454 E CB 0.220 29.958 29.700 0.064 0.000 0.758 454 E HN 0.726 nan 8.360 nan 0.000 0.448 455 S N -0.567 115.316 115.700 0.305 0.000 2.599 455 S HA 0.538 5.017 4.470 0.014 0.000 0.287 455 S C -0.855 174.016 174.600 0.451 0.000 1.105 455 S CA -1.090 57.316 58.200 0.343 0.000 0.899 455 S CB 1.926 65.337 63.200 0.352 0.000 1.100 455 S HN 0.236 nan 8.310 nan 0.000 0.482 456 L N 2.086 123.545 121.223 0.395 0.000 2.362 456 L HA 0.809 5.157 4.340 0.014 0.000 0.275 456 L C -1.729 175.313 176.870 0.287 0.000 0.998 456 L CA -0.853 54.190 54.840 0.339 0.000 0.820 456 L CB 1.615 43.893 42.059 0.365 0.000 1.270 456 L HN 0.682 nan 8.230 nan 0.000 0.415 457 V N 5.991 126.035 119.914 0.217 0.000 2.448 457 V HA 0.365 4.493 4.120 0.014 0.000 0.295 457 V C 0.005 176.164 176.094 0.108 0.000 1.025 457 V CA -0.521 61.865 62.300 0.144 0.000 0.859 457 V CB 1.738 33.558 31.823 -0.005 0.000 0.988 457 V HN 0.607 nan 8.190 nan 0.000 0.431 458 L N 4.584 125.851 121.223 0.072 0.000 2.282 458 L HA 0.558 4.906 4.340 0.014 0.000 0.287 458 L C 0.703 177.623 176.870 0.084 0.000 1.075 458 L CA -0.307 54.567 54.840 0.056 0.000 0.839 458 L CB 1.107 43.155 42.059 -0.017 0.000 1.219 458 L HN 0.754 nan 8.230 nan 0.000 0.434 459 A N 3.729 126.491 122.820 -0.096 0.000 3.016 459 A HA 0.657 4.986 4.320 0.014 0.000 0.303 459 A C 0.763 178.250 177.584 -0.163 0.000 1.507 459 A CA 0.242 52.164 52.037 -0.192 0.000 1.196 459 A CB -0.330 18.184 19.000 -0.811 0.000 1.169 459 A HN 0.920 nan 8.150 nan 0.000 0.544 460 G N -0.309 108.618 108.800 0.212 0.000 2.612 460 G HA2 0.185 4.153 3.960 0.014 0.000 0.686 460 G HA3 0.185 4.153 3.960 0.014 0.000 0.686 460 G C -0.984 174.044 174.900 0.214 0.000 1.274 460 G CA -0.378 44.849 45.100 0.211 0.000 0.849 460 G HN 1.447 nan 8.290 nan 0.000 0.595 461 L N 1.927 123.177 121.223 0.045 0.000 2.295 461 L HA 0.748 5.096 4.340 0.014 0.000 0.285 461 L C -1.601 175.250 176.870 -0.032 0.000 1.035 461 L CA -2.085 52.662 54.840 -0.154 0.000 0.806 461 L CB 1.702 43.538 42.059 -0.370 0.000 1.214 461 L HN 0.417 nan 8.230 nan 0.000 0.426 462 P HA 0.028 nan 4.420 nan 0.000 0.220 462 P C -1.202 176.097 177.300 -0.002 0.000 1.806 462 P CA -0.028 63.071 63.100 -0.003 0.000 0.976 462 P CB -0.566 31.121 31.700 -0.023 0.000 1.952 463 Y N 3.500 123.743 120.300 -0.095 0.000 2.359 463 Y HA 0.288 4.844 4.550 0.010 0.000 0.330 463 Y C -1.686 174.192 175.900 -0.036 0.000 1.143 463 Y CA -1.995 56.061 58.100 -0.073 0.000 1.318 463 Y CB 0.159 38.586 38.460 -0.055 0.000 1.234 463 Y HN 0.189 nan 8.280 nan 0.000 0.522 464 P HA 0.017 nan 4.420 nan 0.000 0.272 464 P C -0.945 176.302 177.300 -0.089 0.000 1.223 464 P CA -0.228 62.751 63.100 -0.202 0.000 0.784 464 P CB 0.550 32.091 31.700 -0.265 0.000 0.923 465 N N 1.812 120.495 118.700 -0.028 0.000 2.605 465 N HA -0.008 4.741 4.740 0.014 0.000 0.282 465 N C 1.009 176.516 175.510 -0.005 0.000 1.206 465 N CA -0.059 53.000 53.050 0.015 0.000 1.074 465 N CB -0.423 38.066 38.487 0.003 0.000 1.434 465 N HN 0.166 nan 8.380 nan 0.000 0.506 466 V N 0.762 120.690 119.914 0.023 0.000 2.913 466 V HA -0.123 4.006 4.120 0.014 0.000 0.260 466 V C 1.798 177.906 176.094 0.024 0.000 1.098 466 V CA 1.737 64.045 62.300 0.013 0.000 1.121 466 V CB -0.989 30.864 31.823 0.051 0.000 0.714 466 V HN 0.583 nan 8.190 nan 0.000 0.487 467 S N -0.644 115.074 115.700 0.031 0.000 2.522 467 S HA -0.053 4.426 4.470 0.014 0.000 0.227 467 S C 0.936 175.524 174.600 -0.021 0.000 0.986 467 S CA 0.451 58.665 58.200 0.023 0.000 0.929 467 S CB -0.654 62.567 63.200 0.036 0.000 0.769 467 S HN 0.737 nan 8.310 nan 0.000 0.529 468 D N 1.732 122.104 120.400 -0.045 0.000 2.343 468 D HA 0.082 4.730 4.640 0.014 0.000 0.255 468 D C -0.186 176.074 176.300 -0.066 0.000 1.187 468 D CA -0.071 53.871 54.000 -0.096 0.000 0.875 468 D CB 1.004 41.743 40.800 -0.101 0.000 1.136 468 D HN 0.055 nan 8.370 nan 0.000 0.469 469 D N 3.624 124.001 120.400 -0.037 0.000 2.219 469 D HA -0.154 4.494 4.640 0.014 0.000 0.205 469 D C 1.665 178.002 176.300 0.062 0.000 0.970 469 D CA 0.695 54.751 54.000 0.093 0.000 0.851 469 D CB 0.016 40.976 40.800 0.266 0.000 0.943 469 D HN 0.543 nan 8.370 nan 0.000 0.488 470 M N 0.092 119.551 119.600 -0.235 0.000 2.156 470 M HA -0.119 4.369 4.480 0.014 0.000 0.264 470 M C 1.828 178.015 176.300 -0.188 0.000 1.067 470 M CA 0.933 55.967 55.300 -0.443 0.000 1.131 470 M CB 0.208 32.355 32.600 -0.755 0.000 1.368 470 M HN -0.178 nan 8.290 nan 0.000 0.416 471 V N 0.623 120.450 119.914 -0.145 0.000 2.295 471 V HA -0.289 3.840 4.120 0.014 0.000 0.246 471 V C 2.449 178.503 176.094 -0.066 0.000 1.049 471 V CA 2.303 64.542 62.300 -0.100 0.000 1.024 471 V CB -0.997 30.773 31.823 -0.089 0.000 0.648 471 V HN 0.553 nan 8.190 nan 0.000 0.447 472 R N 0.499 120.977 120.500 -0.038 0.000 2.083 472 R HA -0.282 4.067 4.340 0.014 0.000 0.237 472 R C 2.374 178.677 176.300 0.005 0.000 1.137 472 R CA 2.375 58.469 56.100 -0.009 0.000 0.951 472 R CB -0.301 30.011 30.300 0.020 0.000 0.851 472 R HN 0.400 nan 8.270 nan 0.000 0.434 473 K N 0.607 121.027 120.400 0.033 0.000 2.103 473 K HA -0.194 4.134 4.320 0.014 0.000 0.207 473 K C 2.203 178.806 176.600 0.005 0.000 1.048 473 K CA 1.813 58.130 56.287 0.050 0.000 0.930 473 K CB -0.216 32.365 32.500 0.135 0.000 0.716 473 K HN 0.159 nan 8.250 nan 0.000 0.444 474 R N 0.293 120.776 120.500 -0.028 0.000 2.081 474 R HA -0.101 4.247 4.340 0.014 0.000 0.235 474 R C 2.142 178.413 176.300 -0.049 0.000 1.131 474 R CA 1.855 57.923 56.100 -0.053 0.000 0.960 474 R CB -0.337 29.914 30.300 -0.081 0.000 0.856 474 R HN 0.254 nan 8.270 nan 0.000 0.436 475 I N 0.798 121.341 120.570 -0.045 0.000 2.226 475 I HA -0.253 3.926 4.170 0.014 0.000 0.245 475 I C 2.116 178.217 176.117 -0.026 0.000 1.100 475 I CA 1.557 62.833 61.300 -0.041 0.000 1.374 475 I CB -0.223 37.750 38.000 -0.045 0.000 1.057 475 I HN 0.319 nan 8.210 nan 0.000 0.413 476 E N 0.416 120.607 120.200 -0.015 0.000 2.047 476 E HA -0.254 4.105 4.350 0.014 0.000 0.191 476 E C 2.264 178.856 176.600 -0.013 0.000 0.987 476 E CA 0.992 57.387 56.400 -0.007 0.000 0.799 476 E CB -0.154 29.548 29.700 0.004 0.000 0.752 476 E HN 0.321 nan 8.360 nan 0.000 0.449 477 R N 0.967 121.457 120.500 -0.017 0.000 2.096 477 R HA -0.190 4.158 4.340 0.014 0.000 0.240 477 R C 2.215 178.496 176.300 -0.031 0.000 1.139 477 R CA 1.405 57.490 56.100 -0.025 0.000 0.952 477 R CB -0.287 29.994 30.300 -0.032 0.000 0.854 477 R HN 0.162 nan 8.270 nan 0.000 0.436 478 L N 0.052 121.254 121.223 -0.036 0.000 2.109 478 L HA -0.102 4.246 4.340 0.014 0.000 0.207 478 L C 2.731 179.586 176.870 -0.025 0.000 1.086 478 L CA 1.230 56.048 54.840 -0.036 0.000 0.760 478 L CB -0.453 41.581 42.059 -0.042 0.000 0.910 478 L HN 0.287 nan 8.230 nan 0.000 0.437 479 S N 0.052 115.740 115.700 -0.021 0.000 2.359 479 S HA -0.216 4.262 4.470 0.014 0.000 0.224 479 S C 2.042 176.634 174.600 -0.014 0.000 1.035 479 S CA 1.507 59.697 58.200 -0.015 0.000 1.018 479 S CB -0.006 63.188 63.200 -0.012 0.000 0.876 479 S HN 0.327 nan 8.310 nan 0.000 0.448 480 K N 0.201 120.593 120.400 -0.015 0.000 2.025 480 K HA -0.044 4.285 4.320 0.014 0.000 0.207 480 K C 2.132 178.723 176.600 -0.015 0.000 1.049 480 K CA 1.283 57.562 56.287 -0.013 0.000 0.933 480 K CB -0.457 32.035 32.500 -0.013 0.000 0.714 480 K HN 0.308 nan 8.250 nan 0.000 0.438 481 L N 1.476 122.688 121.223 -0.019 0.000 2.012 481 L HA -0.183 4.166 4.340 0.014 0.000 0.210 481 L C 2.315 179.177 176.870 -0.015 0.000 1.073 481 L CA 2.241 57.070 54.840 -0.019 0.000 0.748 481 L CB -0.784 41.259 42.059 -0.025 0.000 0.891 481 L HN 0.321 nan 8.230 nan 0.000 0.431 482 T N -4.281 110.264 114.554 -0.015 0.000 3.067 482 T HA 0.243 4.601 4.350 0.014 0.000 0.257 482 T C 1.512 176.204 174.700 -0.012 0.000 1.105 482 T CA 0.388 62.480 62.100 -0.013 0.000 1.104 482 T CB -0.341 68.518 68.868 -0.014 0.000 0.925 482 T HN 0.640 nan 8.240 nan 0.000 0.498 483 G N 1.768 110.561 108.800 -0.012 0.000 2.179 483 G HA2 -0.265 3.703 3.960 0.014 0.000 0.257 483 G HA3 -0.265 3.703 3.960 0.014 0.000 0.257 483 G C -0.109 174.782 174.900 -0.014 0.000 1.010 483 G CA 0.378 45.471 45.100 -0.012 0.000 0.736 483 G HN 0.676 nan 8.290 nan 0.000 0.513 484 K N 0.707 121.098 120.400 -0.015 0.000 2.123 484 K HA 0.473 4.801 4.320 0.014 0.000 0.259 484 K C 0.154 176.746 176.600 -0.014 0.000 0.960 484 K CA -0.416 55.861 56.287 -0.017 0.000 0.872 484 K CB 1.160 33.649 32.500 -0.017 0.000 1.079 484 K HN 0.356 nan 8.250 nan 0.000 0.440 485 D N 0.535 120.926 120.400 -0.015 0.000 2.360 485 D HA -0.032 4.617 4.640 0.014 0.000 0.242 485 D C 0.443 176.740 176.300 -0.005 0.000 1.184 485 D CA -0.055 53.939 54.000 -0.010 0.000 0.930 485 D CB 0.679 41.473 40.800 -0.010 0.000 1.161 485 D HN 0.497 nan 8.370 nan 0.000 0.447 486 E N -0.373 119.827 120.200 0.000 0.000 2.150 486 E HA -0.154 4.204 4.350 0.014 0.000 0.193 486 E C 1.035 177.642 176.600 0.012 0.000 0.985 486 E CA 0.859 57.260 56.400 0.002 0.000 0.814 486 E CB 0.031 29.733 29.700 0.004 0.000 0.752 486 E HN 0.482 nan 8.360 nan 0.000 0.466 487 D N 0.399 120.813 120.400 0.023 0.000 2.117 487 D HA -0.142 4.506 4.640 0.014 0.000 0.197 487 D C 2.198 178.530 176.300 0.053 0.000 0.987 487 D CA 1.506 55.535 54.000 0.048 0.000 0.829 487 D CB -0.228 40.596 40.800 0.040 0.000 0.961 487 D HN 0.130 nan 8.370 nan 0.000 0.460 488 S N 0.279 115.988 115.700 0.015 0.000 2.402 488 S HA -0.105 4.373 4.470 0.014 0.000 0.229 488 S C 2.039 176.669 174.600 0.049 0.000 1.021 488 S CA 0.454 58.659 58.200 0.008 0.000 0.974 488 S CB -0.149 63.029 63.200 -0.036 0.000 0.800 488 S HN 0.060 nan 8.310 nan 0.000 0.484 489 I N 2.052 122.636 120.570 0.024 0.000 2.202 489 I HA -0.052 4.126 4.170 0.014 0.000 0.242 489 I C 2.464 178.586 176.117 0.009 0.000 1.091 489 I CA 0.904 62.211 61.300 0.011 0.000 1.368 489 I CB -1.398 36.593 38.000 -0.014 0.000 1.058 489 I HN 0.340 nan 8.210 nan 0.000 0.410 490 I N 0.042 120.606 120.570 -0.010 0.000 2.208 490 I HA -0.368 3.810 4.170 0.014 0.000 0.245 490 I C 2.765 178.886 176.117 0.006 0.000 1.097 490 I CA 1.478 62.729 61.300 -0.082 0.000 1.363 490 I CB -0.695 37.220 38.000 -0.143 0.000 1.051 490 I HN 0.330 nan 8.210 nan 0.000 0.413 491 H N 0.788 119.877 119.070 0.031 0.000 2.290 491 H HA -0.250 4.313 4.556 0.012 0.000 0.298 491 H C 1.853 177.269 175.328 0.146 0.000 1.087 491 H CA 2.517 58.641 56.048 0.126 0.000 1.291 491 H CB -0.114 29.654 29.762 0.009 0.000 1.369 491 H HN 0.326 nan 8.280 nan 0.000 0.492 492 D N 0.101 120.624 120.400 0.205 0.000 2.092 492 D HA -0.140 4.508 4.640 0.014 0.000 0.193 492 D C 2.739 179.061 176.300 0.037 0.000 0.994 492 D CA 1.216 55.289 54.000 0.121 0.000 0.828 492 D CB -0.305 40.542 40.800 0.077 0.000 0.963 492 D HN 0.334 nan 8.370 nan 0.000 0.450 493 L N -0.189 121.031 121.223 -0.005 0.000 2.079 493 L HA -0.186 4.162 4.340 0.014 0.000 0.210 493 L C 2.509 179.331 176.870 -0.079 0.000 1.081 493 L CA 1.493 56.303 54.840 -0.049 0.000 0.752 493 L CB -0.743 41.266 42.059 -0.084 0.000 0.896 493 L HN 0.137 nan 8.230 nan 0.000 0.433 494 T N -0.239 114.254 114.554 -0.101 0.000 2.737 494 T HA -0.120 4.238 4.350 0.014 0.000 0.265 494 T C 2.051 176.623 174.700 -0.214 0.000 1.038 494 T CA 1.213 63.204 62.100 -0.181 0.000 1.144 494 T CB -0.281 68.455 68.868 -0.220 0.000 0.866 494 T HN 0.433 nan 8.240 nan 0.000 0.434 495 A N 1.237 123.993 122.820 -0.108 0.000 1.940 495 A HA -0.048 4.280 4.320 0.014 0.000 0.219 495 A C 2.287 179.841 177.584 -0.049 0.000 1.176 495 A CA 1.210 53.227 52.037 -0.034 0.000 0.631 495 A CB -0.909 18.166 19.000 0.125 0.000 0.814 495 A HN 0.522 nan 8.150 nan 0.000 0.446 496 I N -0.347 120.189 120.570 -0.057 0.000 2.118 496 I HA -0.274 3.904 4.170 0.014 0.000 0.241 496 I C 2.314 178.350 176.117 -0.135 0.000 1.070 496 I CA 1.647 62.886 61.300 -0.101 0.000 1.327 496 I CB -0.371 37.575 38.000 -0.091 0.000 1.034 496 I HN 0.189 nan 8.210 nan 0.000 0.405 497 V N 0.773 120.619 119.914 -0.114 0.000 2.453 497 V HA -0.223 3.905 4.120 0.014 0.000 0.247 497 V C 2.251 178.272 176.094 -0.122 0.000 1.048 497 V CA 1.541 63.775 62.300 -0.110 0.000 1.049 497 V CB -0.429 31.346 31.823 -0.080 0.000 0.672 497 V HN 0.322 nan 8.190 nan 0.000 0.457 498 I N -0.121 120.384 120.570 -0.109 0.000 2.127 498 I HA -0.276 3.903 4.170 0.014 0.000 0.241 498 I C 2.585 178.650 176.117 -0.087 0.000 1.075 498 I CA 1.815 63.077 61.300 -0.065 0.000 1.334 498 I CB -0.389 37.606 38.000 -0.008 0.000 1.040 498 I HN 0.223 nan 8.210 nan 0.000 0.405 499 K N 0.079 120.430 120.400 -0.081 0.000 2.057 499 K HA -0.154 4.174 4.320 0.014 0.000 0.206 499 K C 2.239 178.746 176.600 -0.154 0.000 1.050 499 K CA 0.990 57.225 56.287 -0.088 0.000 0.935 499 K CB -0.068 32.394 32.500 -0.064 0.000 0.715 499 K HN 0.271 nan 8.250 nan 0.000 0.439 500 Q N 0.006 119.700 119.800 -0.178 0.000 2.167 500 Q HA -0.099 4.249 4.340 0.014 0.000 0.202 500 Q C 2.002 177.870 176.000 -0.221 0.000 0.970 500 Q CA 1.454 57.141 55.803 -0.192 0.000 0.855 500 Q CB -0.148 28.473 28.738 -0.195 0.000 0.911 500 Q HN 0.339 nan 8.270 nan 0.000 0.438 501 T N 1.362 115.748 114.554 -0.279 0.000 2.770 501 T HA -0.004 4.355 4.350 0.014 0.000 0.263 501 T C 2.028 176.441 174.700 -0.478 0.000 1.039 501 T CA 0.647 62.457 62.100 -0.484 0.000 1.142 501 T CB -0.109 68.395 68.868 -0.606 0.000 0.868 501 T HN 0.183 nan 8.240 nan 0.000 0.435 502 I N 1.322 121.685 120.570 -0.345 0.000 2.286 502 I HA -0.097 4.082 4.170 0.014 0.000 0.248 502 I C 2.824 178.584 176.117 -0.596 0.000 1.115 502 I CA 1.150 62.238 61.300 -0.353 0.000 1.392 502 I CB -0.594 37.309 38.000 -0.162 0.000 1.065 502 I HN 0.314 nan 8.210 nan 0.000 0.418 503 G N 0.535 109.083 108.800 -0.420 0.000 2.422 503 G HA2 -0.200 3.768 3.960 0.014 0.000 0.218 503 G HA3 -0.200 3.768 3.960 0.014 0.000 0.218 503 G C 1.774 176.516 174.900 -0.264 0.000 1.140 503 G CA 0.202 45.081 45.100 -0.367 0.000 0.775 503 G HN 0.302 nan 8.290 nan 0.000 0.545 504 R N 0.308 120.686 120.500 -0.203 0.000 2.193 504 R HA 0.035 4.383 4.340 0.014 0.000 0.229 504 R C 2.826 179.126 176.300 -0.000 0.000 1.110 504 R CA 0.925 56.980 56.100 -0.074 0.000 0.988 504 R CB -0.158 30.122 30.300 -0.033 0.000 0.871 504 R HN 0.395 nan 8.270 nan 0.000 0.458 505 A N 1.428 124.205 122.820 -0.072 0.000 1.835 505 A HA -0.007 4.321 4.320 0.014 0.000 0.213 505 A C 0.688 178.436 177.584 0.273 0.000 1.210 505 A CA 0.625 52.798 52.037 0.226 0.000 0.605 505 A CB -0.092 19.066 19.000 0.264 0.000 0.860 505 A HN 0.265 nan 8.150 nan 0.000 0.447 506 F N -1.902 118.131 119.950 0.137 0.000 2.445 506 F HA 0.730 5.265 4.527 0.014 0.000 0.348 506 F C 0.171 175.997 175.800 0.043 0.000 1.125 506 F CA -0.993 57.046 58.000 0.064 0.000 0.983 506 F CB 1.509 40.517 39.000 0.013 0.000 1.198 506 F HN -0.048 nan 8.300 nan 0.000 0.436 507 R N 1.121 121.708 120.500 0.145 0.000 2.652 507 R HA 0.196 4.544 4.340 0.014 0.000 0.372 507 R C -1.098 175.262 176.300 0.100 0.000 1.104 507 R CA -0.330 55.827 56.100 0.095 0.000 1.072 507 R CB 0.228 30.560 30.300 0.054 0.000 1.367 507 R HN 0.640 nan 8.270 nan 0.000 0.577 508 D N -0.149 120.319 120.400 0.114 0.000 2.686 508 D HA 0.248 4.897 4.640 0.014 0.000 0.249 508 D C -1.978 174.345 176.300 0.038 0.000 1.260 508 D CA -2.370 51.665 54.000 0.058 0.000 0.910 508 D CB 2.121 42.932 40.800 0.018 0.000 1.323 508 D HN -0.278 nan 8.370 nan 0.000 0.561 509 P HA -0.179 nan 4.420 nan 0.000 0.219 509 P C 0.300 177.559 177.300 -0.069 0.000 1.153 509 P CA 1.159 64.266 63.100 0.012 0.000 0.865 509 P CB 0.170 31.886 31.700 0.026 0.000 0.788 510 N N -1.118 117.508 118.700 -0.122 0.000 2.575 510 N HA -0.037 4.711 4.740 0.014 0.000 0.192 510 N C -0.217 174.969 175.510 -0.541 0.000 1.200 510 N CA 0.604 53.480 53.050 -0.290 0.000 0.897 510 N CB -0.701 37.656 38.487 -0.217 0.000 0.990 510 N HN 0.215 nan 8.380 nan 0.000 0.449 511 D N 0.198 120.391 120.400 -0.345 0.000 2.348 511 D HA 0.004 4.652 4.640 0.014 0.000 0.253 511 D C -0.091 175.977 176.300 -0.385 0.000 1.161 511 D CA 0.089 53.880 54.000 -0.350 0.000 0.876 511 D CB 0.386 41.112 40.800 -0.123 0.000 1.160 511 D HN 0.323 nan 8.370 nan 0.000 0.459 512 Y N 1.049 121.233 120.300 -0.193 0.000 2.793 512 Y HA 0.237 4.795 4.550 0.014 0.000 0.374 512 Y C 0.238 175.987 175.900 -0.251 0.000 1.135 512 Y CA -0.916 57.054 58.100 -0.216 0.000 1.451 512 Y CB 0.520 38.893 38.460 -0.144 0.000 1.541 512 Y HN 0.009 nan 8.280 nan 0.000 0.546 513 V N 2.160 121.927 119.914 -0.245 0.000 2.530 513 V HA 0.056 4.185 4.120 0.014 0.000 0.282 513 V C 0.266 176.231 176.094 -0.215 0.000 1.048 513 V CA -0.785 61.387 62.300 -0.212 0.000 0.997 513 V CB 0.954 32.695 31.823 -0.136 0.000 0.987 513 V HN 0.464 nan 8.190 nan 0.000 0.477 514 K N 5.161 125.506 120.400 -0.092 0.000 2.312 514 K HA 0.422 4.750 4.320 0.014 0.000 0.287 514 K C -0.800 175.720 176.600 -0.133 0.000 1.062 514 K CA -0.358 55.857 56.287 -0.120 0.000 0.934 514 K CB 0.647 33.141 32.500 -0.010 0.000 1.027 514 K HN 0.425 nan 8.250 nan 0.000 0.478 515 I N 4.564 124.944 120.570 -0.317 0.000 2.362 515 I HA 0.179 4.357 4.170 0.014 0.000 0.289 515 I C -0.635 175.355 176.117 -0.213 0.000 0.994 515 I CA -0.786 60.383 61.300 -0.218 0.000 1.158 515 I CB 0.785 38.544 38.000 -0.401 0.000 1.315 515 I HN 0.478 nan 8.210 nan 0.000 0.451 516 Y N 6.101 126.411 120.300 0.016 0.000 2.385 516 Y HA 0.395 4.953 4.550 0.013 0.000 0.341 516 Y C 0.302 176.196 175.900 -0.011 0.000 0.965 516 Y CA -0.494 57.608 58.100 0.003 0.000 1.180 516 Y CB 1.144 39.505 38.460 -0.165 0.000 1.139 516 Y HN 0.342 nan 8.280 nan 0.000 0.502 517 L N 4.172 125.486 121.223 0.150 0.000 2.358 517 L HA 0.254 4.602 4.340 0.014 0.000 0.274 517 L C -0.297 176.699 176.870 0.211 0.000 1.136 517 L CA -0.156 54.623 54.840 -0.102 0.000 0.970 517 L CB 0.160 42.204 42.059 -0.025 0.000 1.314 517 L HN 0.721 nan 8.230 nan 0.000 0.427 518 c N 2.388 121.131 118.600 0.238 0.000 2.478 518 c HA 0.367 4.945 4.570 0.014 0.000 0.471 518 c C -0.031 174.333 174.090 0.456 0.000 1.146 518 c CA -0.155 56.370 56.329 0.327 0.000 1.532 518 c CB -1.445 41.237 42.510 0.288 0.000 1.622 518 c HN 0.675 nan 8.230 nan 0.000 0.568 519 D N -0.229 120.478 120.400 0.511 0.000 2.812 519 D HA 0.051 4.699 4.640 0.014 0.000 0.210 519 D C 0.828 177.345 176.300 0.362 0.000 1.260 519 D CA 0.055 54.287 54.000 0.386 0.000 0.817 519 D CB 1.589 42.584 40.800 0.325 0.000 1.694 519 D HN 0.326 nan 8.370 nan 0.000 0.530 520 S N 3.141 118.953 115.700 0.187 0.000 2.400 520 S HA -0.189 4.289 4.470 0.014 0.000 0.232 520 S C 1.547 176.331 174.600 0.308 0.000 1.025 520 S CA 0.797 59.133 58.200 0.227 0.000 0.993 520 S CB -0.121 63.143 63.200 0.106 0.000 0.808 520 S HN 0.552 nan 8.310 nan 0.000 0.478 521 R N -0.457 120.127 120.500 0.141 0.000 2.285 521 R HA 0.076 4.424 4.340 0.014 0.000 0.213 521 R C 1.453 177.779 176.300 0.043 0.000 1.068 521 R CA 0.861 56.988 56.100 0.045 0.000 1.004 521 R CB -0.459 29.816 30.300 -0.042 0.000 0.873 521 R HN 0.477 nan 8.270 nan 0.000 0.467 522 Y N 1.357 121.772 120.300 0.192 0.000 2.465 522 Y HA -0.239 4.321 4.550 0.017 0.000 0.289 522 Y C 2.239 177.831 175.900 -0.513 0.000 1.150 522 Y CA 1.499 59.654 58.100 0.091 0.000 1.293 522 Y CB -0.287 38.328 38.460 0.258 0.000 0.977 522 Y HN 0.127 nan 8.280 nan 0.000 0.556 523 R N 0.372 120.458 120.500 -0.690 0.000 2.159 523 R HA -0.168 4.181 4.340 0.014 0.000 0.237 523 R C 1.383 177.210 176.300 -0.788 0.000 1.131 523 R CA 1.964 57.211 56.100 -1.422 0.000 0.982 523 R CB -0.789 29.114 30.300 -0.661 0.000 0.868 523 R HN 0.316 nan 8.270 nan 0.000 0.453 524 E N -0.213 119.759 120.200 -0.380 0.000 2.418 524 E HA -0.113 4.246 4.350 0.014 0.000 0.197 524 E C 0.421 176.739 176.600 -0.470 0.000 1.026 524 E CA 0.785 56.969 56.400 -0.359 0.000 0.862 524 E CB 0.055 29.541 29.700 -0.356 0.000 0.799 524 E HN 0.558 nan 8.360 nan 0.000 0.518 525 Y N -1.917 118.304 120.300 -0.132 0.000 2.481 525 Y HA 0.138 4.695 4.550 0.012 0.000 0.247 525 Y C 1.123 177.091 175.900 0.114 0.000 1.151 525 Y CA -0.551 57.561 58.100 0.020 0.000 1.238 525 Y CB 0.356 38.837 38.460 0.036 0.000 1.179 525 Y HN -0.021 nan 8.280 nan 0.000 0.524 526 F N 0.630 120.629 119.950 0.081 0.000 2.091 526 F HA -0.272 4.265 4.527 0.017 0.000 0.299 526 F C 2.420 178.191 175.800 -0.049 0.000 1.103 526 F CA 1.095 59.075 58.000 -0.034 0.000 1.228 526 F CB -1.210 37.728 39.000 -0.103 0.000 0.984 526 F HN 0.106 nan 8.300 nan 0.000 0.477 527 A N 0.068 122.988 122.820 0.167 0.000 1.930 527 A HA -0.180 4.148 4.320 0.014 0.000 0.217 527 A C 1.831 179.457 177.584 0.070 0.000 1.175 527 A CA 1.854 53.936 52.037 0.074 0.000 0.627 527 A CB -1.028 17.992 19.000 0.033 0.000 0.815 527 A HN 0.356 nan 8.150 nan 0.000 0.443 528 D N 0.034 120.504 120.400 0.116 0.000 2.182 528 D HA -0.111 4.537 4.640 0.014 0.000 0.201 528 D C 1.497 177.857 176.300 0.099 0.000 0.986 528 D CA 0.954 55.031 54.000 0.129 0.000 0.847 528 D CB -0.198 40.734 40.800 0.221 0.000 0.942 528 D HN 0.437 nan 8.370 nan 0.000 0.467 529 L N -0.593 120.690 121.223 0.099 0.000 2.591 529 L HA 0.201 4.549 4.340 0.014 0.000 0.228 529 L C 1.209 178.062 176.870 -0.029 0.000 1.133 529 L CA 0.149 55.016 54.840 0.045 0.000 0.880 529 L CB -0.136 41.934 42.059 0.019 0.000 1.033 529 L HN 0.178 nan 8.230 nan 0.000 0.450 530 G N 1.961 110.744 108.800 -0.027 0.000 2.246 530 G HA2 -0.278 3.691 3.960 0.014 0.000 0.273 530 G HA3 -0.278 3.691 3.960 0.014 0.000 0.273 530 G C 0.083 174.914 174.900 -0.116 0.000 1.055 530 G CA 0.504 45.576 45.100 -0.046 0.000 0.851 530 G HN 0.484 nan 8.290 nan 0.000 0.500 531 I N -1.930 118.528 120.570 -0.187 0.000 2.498 531 I HA 0.786 4.965 4.170 0.014 0.000 0.290 531 I C 0.307 176.275 176.117 -0.247 0.000 1.032 531 I CA -0.720 60.398 61.300 -0.304 0.000 1.073 531 I CB 2.141 39.743 38.000 -0.663 0.000 1.251 531 I HN 0.267 nan 8.210 nan 0.000 0.426 532 S N 2.606 118.181 115.700 -0.209 0.000 2.584 532 S HA 0.291 4.770 4.470 0.014 0.000 0.273 532 S C 0.520 174.970 174.600 -0.251 0.000 1.311 532 S CA -0.404 57.694 58.200 -0.171 0.000 1.034 532 S CB 1.699 64.830 63.200 -0.115 0.000 0.939 532 S HN 0.744 nan 8.310 nan 0.000 0.513 533 E N 1.213 121.290 120.200 -0.206 0.000 2.418 533 E HA -0.019 4.340 4.350 0.014 0.000 0.197 533 E C 1.555 178.053 176.600 -0.169 0.000 1.026 533 E CA 0.752 57.006 56.400 -0.243 0.000 0.862 533 E CB -0.055 29.590 29.700 -0.091 0.000 0.799 533 E HN 0.649 nan 8.360 nan 0.000 0.518 534 K N 0.626 120.949 120.400 -0.128 0.000 2.025 534 K HA -0.107 4.222 4.320 0.014 0.000 0.207 534 K C 1.827 178.356 176.600 -0.118 0.000 1.049 534 K CA 1.151 57.380 56.287 -0.097 0.000 0.933 534 K CB -0.050 32.406 32.500 -0.074 0.000 0.714 534 K HN 0.179 nan 8.250 nan 0.000 0.438 535 E N 0.768 120.880 120.200 -0.147 0.000 2.265 535 E HA -0.078 4.281 4.350 0.014 0.000 0.196 535 E C 0.309 176.799 176.600 -0.185 0.000 0.996 535 E CA 0.374 56.683 56.400 -0.151 0.000 0.832 535 E CB -0.066 29.549 29.700 -0.142 0.000 0.756 535 E HN 0.254 nan 8.360 nan 0.000 0.491 536 I N 2.293 122.721 120.570 -0.236 0.000 2.452 536 I HA 0.002 4.181 4.170 0.014 0.000 0.287 536 I C 0.218 176.259 176.117 -0.128 0.000 1.079 536 I CA -0.167 60.987 61.300 -0.244 0.000 1.387 536 I CB 0.595 38.319 38.000 -0.461 0.000 1.404 536 I HN -0.211 nan 8.210 nan 0.000 0.522 537 K N 6.031 126.341 120.400 -0.151 0.000 2.098 537 K HA 0.580 4.909 4.320 0.014 0.000 0.257 537 K C -0.751 175.972 176.600 0.205 0.000 0.999 537 K CA -0.275 55.987 56.287 -0.041 0.000 0.924 537 K CB 0.810 33.154 32.500 -0.260 0.000 1.028 537 K HN 0.423 nan 8.250 nan 0.000 0.466 538 L N 2.290 123.668 121.223 0.260 0.000 2.307 538 L HA 0.495 4.843 4.340 0.014 0.000 0.284 538 L C -0.959 176.129 176.870 0.364 0.000 1.023 538 L CA -0.674 54.346 54.840 0.301 0.000 0.810 538 L CB 0.747 42.924 42.059 0.197 0.000 1.231 538 L HN 0.476 nan 8.230 nan 0.000 0.423 539 F N 3.311 123.370 119.950 0.182 0.000 2.539 539 F HA 0.775 5.311 4.527 0.014 0.000 0.328 539 F C -0.249 175.577 175.800 0.043 0.000 1.148 539 F CA -0.230 57.861 58.000 0.153 0.000 0.940 539 F CB 1.383 40.527 39.000 0.241 0.000 1.194 539 F HN 0.521 nan 8.300 nan 0.000 0.438 540 A N 0.000 122.616 122.820 -0.340 0.000 2.254 540 A HA 0.000 4.328 4.320 0.014 0.000 0.244 540 A CA 0.000 51.900 52.037 -0.228 0.000 0.836 540 A CB 0.000 18.933 19.000 -0.111 0.000 0.831 540 A HN 0.000 nan 8.150 nan 0.000 0.486