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 2zuk_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKALYDRDGA AIGNLQKLRF FPLAISGGRG ARLIEENGRE LIDLSGAWGA DATA SEQUENCE ASLGYGHPAI VAAVSAAAAN PAGATILSAS NAPAVTLAER LLASFPGEGT DATA SEQUENCE HKIWFGHSGS DANEAAYRAI VKATGRSGVI AFAGAYHGCT VGSMAFXXXX DATA SEQUENCE XXXXXXXXXG LILLPYPDPY RPYRNDPTGD AILTLLTEKL AAVPAGSIGA DATA SEQUENCE AFIEPIQSDG GLIVPPDGFL RKFADICRAH GILVVCDEVK VGLARSGRLH DATA SEQUENCE CFEHEGFVPD ILVLGKGLGG GLPLSAVIAP AEILDCASAF AMQTLHGNPI DATA SEQUENCE SAAAGLAVLE TIDRDDLPAM AERKGRLLRD GLSELAKRHP LIGDIRGRGL DATA SEQUENCE ACGMELVCDR QSREPARAET AKLIYRAYQL GLVVYYVGMN GNVLEFTPPL DATA SEQUENCE TITETDIHKA LDLLDRAFSE LSAVSNEEIA QFAGW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.710 174.700 0.016 0.000 1.109 2 T CA 0.000 62.106 62.100 0.011 0.000 1.349 2 T CB 0.000 68.874 68.868 0.010 0.000 0.612 3 K N 1.294 121.703 120.400 0.016 0.000 2.156 3 K HA 0.696 5.006 4.320 -0.017 0.000 0.242 3 K C 0.937 177.558 176.600 0.034 0.000 1.033 3 K CA 0.048 56.349 56.287 0.023 0.000 0.878 3 K CB 0.414 32.925 32.500 0.018 0.000 1.057 3 K HN 0.702 nan 8.250 nan 0.000 0.505 4 A N 2.055 124.905 122.820 0.050 0.000 2.511 4 A HA 0.000 4.310 4.320 -0.017 0.000 0.242 4 A C 0.944 178.575 177.584 0.077 0.000 1.069 4 A CA -0.203 51.878 52.037 0.074 0.000 0.763 4 A CB 0.219 19.280 19.000 0.101 0.000 1.001 4 A HN 0.769 nan 8.150 nan 0.000 0.498 5 L N 3.030 124.303 121.223 0.085 0.000 2.013 5 L HA -0.203 4.127 4.340 -0.017 0.000 0.212 5 L C 1.993 178.907 176.870 0.073 0.000 1.073 5 L CA 2.425 57.305 54.840 0.068 0.000 0.753 5 L CB -1.166 40.937 42.059 0.074 0.000 0.890 5 L HN 0.848 nan 8.230 nan 0.000 0.432 6 Y N 0.106 120.427 120.300 0.035 0.000 2.274 6 Y HA -0.248 4.292 4.550 -0.016 0.000 0.290 6 Y C 2.372 178.288 175.900 0.026 0.000 1.145 6 Y CA 2.055 60.179 58.100 0.041 0.000 1.203 6 Y CB -0.123 38.383 38.460 0.078 0.000 0.984 6 Y HN 0.348 nan 8.280 nan 0.000 0.533 7 D N -0.651 119.829 120.400 0.135 0.000 2.183 7 D HA -0.115 4.514 4.640 -0.017 0.000 0.203 7 D C 2.143 178.429 176.300 -0.022 0.000 0.969 7 D CA 0.850 54.884 54.000 0.056 0.000 0.842 7 D CB -0.060 40.784 40.800 0.073 0.000 0.957 7 D HN 0.408 nan 8.370 nan 0.000 0.484 8 R N 0.928 121.414 120.500 -0.024 0.000 2.096 8 R HA -0.124 4.206 4.340 -0.017 0.000 0.235 8 R C 1.971 178.216 176.300 -0.091 0.000 1.127 8 R CA 0.985 57.059 56.100 -0.044 0.000 0.968 8 R CB -0.263 30.020 30.300 -0.028 0.000 0.861 8 R HN 0.266 nan 8.270 nan 0.000 0.440 9 D N 0.187 120.494 120.400 -0.154 0.000 2.092 9 D HA -0.146 4.484 4.640 -0.017 0.000 0.193 9 D C 1.857 178.024 176.300 -0.221 0.000 0.994 9 D CA 1.762 55.624 54.000 -0.230 0.000 0.828 9 D CB -0.271 40.283 40.800 -0.410 0.000 0.963 9 D HN 0.285 nan 8.370 nan 0.000 0.450 10 G N 0.347 109.004 108.800 -0.237 0.000 2.485 10 G HA2 -0.189 3.761 3.960 -0.017 0.000 0.221 10 G HA3 -0.189 3.761 3.960 -0.017 0.000 0.221 10 G C 1.627 176.466 174.900 -0.102 0.000 1.115 10 G CA 1.383 46.387 45.100 -0.160 0.000 0.751 10 G HN 0.492 nan 8.290 nan 0.000 0.567 11 A N 0.111 122.880 122.820 -0.085 0.000 1.997 11 A HA 0.649 4.959 4.320 -0.017 0.000 0.212 11 A C 2.558 180.106 177.584 -0.059 0.000 1.178 11 A CA 1.538 53.539 52.037 -0.060 0.000 0.698 11 A CB -0.215 18.760 19.000 -0.043 0.000 0.842 11 A HN 0.579 nan 8.150 nan 0.000 0.458 12 A N -0.421 122.358 122.820 -0.069 0.000 1.901 12 A HA 0.403 4.713 4.320 -0.017 0.000 0.210 12 A C 0.852 178.395 177.584 -0.069 0.000 1.208 12 A CA 0.418 52.418 52.037 -0.062 0.000 0.644 12 A CB -0.092 18.873 19.000 -0.058 0.000 0.863 12 A HN 0.346 nan 8.150 nan 0.000 0.454 13 I N 1.104 121.621 120.570 -0.089 0.000 2.321 13 I HA 0.371 4.530 4.170 -0.017 0.000 0.291 13 I C 0.938 176.998 176.117 -0.095 0.000 0.998 13 I CA -0.685 60.560 61.300 -0.091 0.000 1.227 13 I CB 1.144 39.080 38.000 -0.106 0.000 1.368 13 I HN 0.251 nan 8.210 nan 0.000 0.466 14 G N 4.147 112.900 108.800 -0.079 0.000 2.664 14 G HA2 -0.032 3.917 3.960 -0.017 0.000 0.242 14 G HA3 -0.032 3.917 3.960 -0.017 0.000 0.242 14 G C 0.614 175.462 174.900 -0.087 0.000 1.225 14 G CA -0.314 44.741 45.100 -0.075 0.000 0.849 14 G HN 0.753 nan 8.290 nan 0.000 0.581 15 N N -0.364 118.288 118.700 -0.081 0.000 2.457 15 N HA -0.072 4.657 4.740 -0.017 0.000 0.180 15 N C 2.290 177.745 175.510 -0.092 0.000 1.050 15 N CA -0.035 52.961 53.050 -0.090 0.000 0.906 15 N CB 0.012 38.452 38.487 -0.078 0.000 0.968 15 N HN 0.335 nan 8.380 nan 0.000 0.445 16 L N 1.942 123.119 121.223 -0.077 0.000 2.051 16 L HA -0.221 4.109 4.340 -0.017 0.000 0.214 16 L C 2.118 178.936 176.870 -0.087 0.000 1.076 16 L CA 1.840 56.637 54.840 -0.071 0.000 0.758 16 L CB -0.227 41.798 42.059 -0.057 0.000 0.890 16 L HN 0.334 nan 8.230 nan 0.000 0.433 17 Q N -1.546 118.194 119.800 -0.100 0.000 2.219 17 Q HA 0.111 4.441 4.340 -0.017 0.000 0.209 17 Q C 0.090 175.990 176.000 -0.166 0.000 0.854 17 Q CA -0.127 55.604 55.803 -0.120 0.000 0.960 17 Q CB 0.070 28.750 28.738 -0.096 0.000 1.116 17 Q HN 0.282 nan 8.270 nan 0.000 0.500 18 K N 1.401 121.696 120.400 -0.175 0.000 2.297 18 K HA 0.246 4.555 4.320 -0.017 0.000 0.286 18 K C -1.011 175.391 176.600 -0.330 0.000 1.053 18 K CA -0.411 55.744 56.287 -0.219 0.000 0.940 18 K CB 1.055 33.450 32.500 -0.176 0.000 1.019 18 K HN 0.069 nan 8.250 nan 0.000 0.475 19 L N 5.123 126.077 121.223 -0.448 0.000 2.581 19 L HA 0.236 4.565 4.340 -0.017 0.000 0.241 19 L C -0.993 175.294 176.870 -0.971 0.000 1.265 19 L CA -0.244 54.140 54.840 -0.759 0.000 0.954 19 L CB 0.203 41.764 42.059 -0.830 0.000 1.269 19 L HN 0.405 nan 8.230 nan 0.000 0.475 20 R N 2.299 122.329 120.500 -0.783 0.000 2.346 20 R HA 0.376 4.706 4.340 -0.017 0.000 0.311 20 R C -0.318 175.515 176.300 -0.779 0.000 0.983 20 R CA -0.256 55.479 56.100 -0.607 0.000 0.880 20 R CB 1.003 31.273 30.300 -0.050 0.000 1.100 20 R HN 0.413 nan 8.270 nan 0.000 0.453 21 F N 1.673 121.278 119.950 -0.575 0.000 2.746 21 F HA 0.261 4.780 4.527 -0.013 0.000 0.313 21 F C 0.079 175.318 175.800 -0.935 0.000 1.095 21 F CA -0.359 57.295 58.000 -0.577 0.000 1.224 21 F CB 0.399 39.065 39.000 -0.557 0.000 1.060 21 F HN 0.405 nan 8.300 nan 0.000 0.584 22 F N -2.966 116.329 119.950 -1.092 0.000 2.799 22 F HA 0.444 4.961 4.527 -0.018 0.000 0.316 22 F C -3.103 171.786 175.800 -1.519 0.000 1.155 22 F CA -2.904 53.959 58.000 -1.896 0.000 0.916 22 F CB 0.252 38.294 39.000 -1.596 0.000 1.294 22 F HN -0.353 nan 8.300 nan 0.000 0.447 23 P HA 0.174 nan 4.420 nan 0.000 0.228 23 P C -0.418 176.505 177.300 -0.628 0.000 1.748 23 P CA 0.259 62.705 63.100 -1.090 0.000 0.909 23 P CB 0.175 31.518 31.700 -0.596 0.000 1.882 24 L N 1.069 122.059 121.223 -0.389 0.000 2.410 24 L HA 0.446 4.776 4.340 -0.017 0.000 0.273 24 L C -0.171 176.818 176.870 0.197 0.000 1.144 24 L CA 0.017 54.824 54.840 -0.055 0.000 0.863 24 L CB 0.108 42.210 42.059 0.071 0.000 1.140 24 L HN 0.191 nan 8.230 nan 0.000 0.463 25 A N 7.138 130.077 122.820 0.198 0.000 2.411 25 A HA 0.690 5.000 4.320 -0.017 0.000 0.285 25 A C -0.824 176.826 177.584 0.109 0.000 1.129 25 A CA -0.470 51.688 52.037 0.201 0.000 0.736 25 A CB 0.405 19.556 19.000 0.253 0.000 1.186 25 A HN 0.664 nan 8.150 nan 0.000 0.445 26 I N 2.197 122.805 120.570 0.064 0.000 2.460 26 I HA 0.426 4.585 4.170 -0.017 0.000 0.298 26 I C 1.200 177.317 176.117 -0.000 0.000 0.989 26 I CA -0.298 61.012 61.300 0.016 0.000 1.173 26 I CB 2.395 40.380 38.000 -0.024 0.000 1.338 26 I HN 0.730 nan 8.210 nan 0.000 0.456 27 S N 2.164 117.856 115.700 -0.013 0.000 2.649 27 S HA 0.490 4.950 4.470 -0.017 0.000 0.246 27 S C 0.326 174.909 174.600 -0.028 0.000 1.057 27 S CA 0.069 58.261 58.200 -0.013 0.000 1.051 27 S CB 0.818 64.018 63.200 0.000 0.000 1.018 27 S HN 0.862 nan 8.310 nan 0.000 0.569 28 G N -0.969 107.799 108.800 -0.053 0.000 2.600 28 G HA2 0.639 4.589 3.960 -0.017 0.000 0.293 28 G HA3 0.639 4.589 3.960 -0.017 0.000 0.293 28 G C -0.988 173.834 174.900 -0.129 0.000 1.408 28 G CA -0.313 44.749 45.100 -0.062 0.000 0.782 28 G HN 0.908 nan 8.290 nan 0.000 0.482 29 G N -0.880 107.862 108.800 -0.097 0.000 2.755 29 G HA2 0.633 4.582 3.960 -0.017 0.000 0.297 29 G HA3 0.633 4.582 3.960 -0.017 0.000 0.297 29 G C -1.588 173.357 174.900 0.076 0.000 1.441 29 G CA -0.633 44.395 45.100 -0.120 0.000 0.964 29 G HN 0.607 nan 8.290 nan 0.000 0.540 30 R N 1.453 122.037 120.500 0.141 0.000 2.549 30 R HA 0.522 4.851 4.340 -0.017 0.000 0.291 30 R C 0.813 177.206 176.300 0.155 0.000 1.164 30 R CA 0.575 56.754 56.100 0.131 0.000 0.973 30 R CB 0.956 31.294 30.300 0.063 0.000 1.210 30 R HN 2.043 nan 8.270 nan 0.000 0.422 31 G N 2.712 111.601 108.800 0.148 0.000 2.591 31 G HA2 -0.425 3.524 3.960 -0.017 0.000 0.298 31 G HA3 -0.425 3.524 3.960 -0.017 0.000 0.298 31 G C 0.401 175.384 174.900 0.138 0.000 1.195 31 G CA 0.337 45.498 45.100 0.101 0.000 0.989 31 G HN 0.828 nan 8.290 nan 0.000 0.551 32 A N 0.348 123.231 122.820 0.106 0.000 2.411 32 A HA 0.616 4.926 4.320 -0.017 0.000 0.251 32 A C 1.028 178.723 177.584 0.184 0.000 1.317 32 A CA 0.775 52.885 52.037 0.122 0.000 0.904 32 A CB -0.067 18.962 19.000 0.049 0.000 0.993 32 A HN 0.533 nan 8.150 nan 0.000 0.504 33 R N -0.350 120.278 120.500 0.213 0.000 2.439 33 R HA 0.594 4.923 4.340 -0.017 0.000 0.310 33 R C -1.148 175.192 176.300 0.066 0.000 0.955 33 R CA -0.373 55.799 56.100 0.120 0.000 0.853 33 R CB 1.650 31.987 30.300 0.061 0.000 1.171 33 R HN 0.319 nan 8.270 nan 0.000 0.449 34 L N 4.489 125.703 121.223 -0.015 0.000 2.326 34 L HA 0.448 4.777 4.340 -0.017 0.000 0.278 34 L C -0.109 176.723 176.870 -0.063 0.000 1.092 34 L CA -0.410 54.350 54.840 -0.133 0.000 0.810 34 L CB 0.943 42.925 42.059 -0.129 0.000 1.153 34 L HN 0.486 nan 8.230 nan 0.000 0.439 35 I N 2.599 123.126 120.570 -0.071 0.000 2.330 35 I HA 0.211 4.370 4.170 -0.017 0.000 0.286 35 I C 0.440 176.546 176.117 -0.020 0.000 1.025 35 I CA -0.371 60.908 61.300 -0.034 0.000 1.197 35 I CB 0.982 38.966 38.000 -0.027 0.000 1.358 35 I HN 0.634 nan 8.210 nan 0.000 0.467 36 E N 4.321 124.522 120.200 0.002 0.000 2.410 36 E HA -0.043 4.297 4.350 -0.017 0.000 0.255 36 E C 0.966 177.580 176.600 0.023 0.000 1.194 36 E CA 0.008 56.426 56.400 0.029 0.000 0.955 36 E CB 0.832 30.564 29.700 0.052 0.000 0.988 36 E HN 0.591 nan 8.360 nan 0.000 0.461 37 E N 1.205 121.428 120.200 0.039 0.000 2.147 37 E HA -0.291 4.049 4.350 -0.017 0.000 0.199 37 E C 1.184 177.798 176.600 0.023 0.000 1.005 37 E CA 2.100 58.520 56.400 0.033 0.000 0.810 37 E CB -0.070 29.659 29.700 0.048 0.000 0.736 37 E HN 0.472 nan 8.360 nan 0.000 0.460 38 N N -1.552 117.162 118.700 0.023 0.000 2.398 38 N HA 0.082 4.811 4.740 -0.017 0.000 0.188 38 N C 1.084 176.595 175.510 0.001 0.000 1.122 38 N CA 0.682 53.739 53.050 0.012 0.000 0.866 38 N CB 0.832 39.326 38.487 0.011 0.000 0.970 38 N HN 0.207 nan 8.380 nan 0.000 0.462 39 G N 0.310 109.110 108.800 -0.001 0.000 2.175 39 G HA2 -0.361 3.589 3.960 -0.017 0.000 0.244 39 G HA3 -0.361 3.589 3.960 -0.017 0.000 0.244 39 G C 0.034 174.926 174.900 -0.014 0.000 0.982 39 G CA -0.034 45.062 45.100 -0.006 0.000 0.641 39 G HN 0.571 nan 8.290 nan 0.000 0.527 40 R N 1.266 121.753 120.500 -0.021 0.000 2.449 40 R HA 0.384 4.713 4.340 -0.017 0.000 0.296 40 R C -0.039 176.242 176.300 -0.031 0.000 1.047 40 R CA -0.024 56.054 56.100 -0.036 0.000 1.018 40 R CB 0.196 30.461 30.300 -0.059 0.000 0.962 40 R HN 0.463 nan 8.270 nan 0.000 0.428 41 E N 3.938 124.120 120.200 -0.031 0.000 2.259 41 E HA 0.162 4.502 4.350 -0.017 0.000 0.281 41 E C -0.919 175.660 176.600 -0.036 0.000 1.027 41 E CA -0.420 55.966 56.400 -0.024 0.000 0.838 41 E CB 1.077 30.770 29.700 -0.013 0.000 1.066 41 E HN 0.350 nan 8.360 nan 0.000 0.401 42 L N 3.614 124.820 121.223 -0.028 0.000 2.334 42 L HA 0.408 4.738 4.340 -0.017 0.000 0.276 42 L C -0.240 176.623 176.870 -0.011 0.000 1.014 42 L CA -0.469 54.349 54.840 -0.037 0.000 0.815 42 L CB 1.256 43.291 42.059 -0.040 0.000 1.268 42 L HN 0.473 nan 8.230 nan 0.000 0.428 43 I N 2.204 122.763 120.570 -0.019 0.000 2.505 43 I HA 0.023 4.183 4.170 -0.017 0.000 0.287 43 I C 0.060 176.181 176.117 0.007 0.000 1.104 43 I CA 0.102 61.404 61.300 0.003 0.000 1.387 43 I CB 0.345 38.340 38.000 -0.008 0.000 1.404 43 I HN 0.548 nan 8.210 nan 0.000 0.528 44 D N 7.435 127.865 120.400 0.050 0.000 2.393 44 D HA 0.160 4.790 4.640 -0.017 0.000 0.232 44 D C 0.679 177.001 176.300 0.037 0.000 1.192 44 D CA 0.080 54.115 54.000 0.059 0.000 0.882 44 D CB 0.921 41.832 40.800 0.185 0.000 1.038 44 D HN 0.450 nan 8.370 nan 0.000 0.499 45 L N 2.380 123.605 121.223 0.002 0.000 2.558 45 L HA 0.019 4.349 4.340 -0.017 0.000 0.225 45 L C 2.088 178.963 176.870 0.008 0.000 1.128 45 L CA 0.051 54.921 54.840 0.051 0.000 0.868 45 L CB 0.055 42.210 42.059 0.160 0.000 1.006 45 L HN 0.274 nan 8.230 nan 0.000 0.454 46 S N 0.004 115.658 115.700 -0.077 0.000 2.425 46 S HA 0.015 4.475 4.470 -0.017 0.000 0.225 46 S C 1.549 176.131 174.600 -0.029 0.000 1.024 46 S CA 0.733 58.856 58.200 -0.128 0.000 0.951 46 S CB -0.189 62.888 63.200 -0.205 0.000 0.796 46 S HN 0.553 nan 8.310 nan 0.000 0.498 47 G N 1.369 110.191 108.800 0.037 0.000 2.390 47 G HA2 -0.089 3.861 3.960 -0.017 0.000 0.299 47 G HA3 -0.089 3.861 3.960 -0.017 0.000 0.299 47 G C 0.543 175.509 174.900 0.110 0.000 1.002 47 G CA 0.374 45.513 45.100 0.065 0.000 0.979 47 G HN 1.660 nan 8.290 nan 0.000 0.513 48 A N -1.475 121.428 122.820 0.138 0.000 2.519 48 A HA -0.062 4.248 4.320 -0.017 0.000 0.297 48 A C 1.225 178.957 177.584 0.247 0.000 1.472 48 A CA 1.644 53.782 52.037 0.168 0.000 0.739 48 A CB -2.111 17.037 19.000 0.246 0.000 1.096 48 A HN 2.168 nan 8.150 nan 0.000 0.414 49 W N -2.683 118.690 121.300 0.122 0.000 4.233 49 W HA -0.126 4.522 4.660 -0.020 0.000 0.328 49 W C 1.695 178.258 176.519 0.074 0.000 1.212 49 W CA 1.450 58.842 57.345 0.077 0.000 0.752 49 W CB -1.609 27.862 29.460 0.019 0.000 2.277 49 W HN 2.522 nan 8.180 nan 0.000 1.465 50 G N -2.440 106.484 108.800 0.206 0.000 2.195 50 G HA2 -0.098 3.852 3.960 -0.017 0.000 0.224 50 G HA3 -0.098 3.852 3.960 -0.017 0.000 0.224 50 G C 1.078 176.054 174.900 0.127 0.000 0.990 50 G CA 0.597 45.788 45.100 0.151 0.000 0.639 50 G HN 1.172 nan 8.290 nan 0.000 0.514 51 A N 0.506 123.417 122.820 0.152 0.000 1.930 51 A HA 0.519 4.829 4.320 -0.017 0.000 0.217 51 A C 2.206 179.826 177.584 0.059 0.000 1.175 51 A CA 2.110 54.221 52.037 0.123 0.000 0.627 51 A CB -0.489 18.604 19.000 0.155 0.000 0.815 51 A HN 1.911 nan 8.150 nan 0.000 0.443 52 A N 0.890 123.722 122.820 0.019 0.000 3.033 52 A HA 0.397 4.706 4.320 -0.017 0.000 0.250 52 A C 1.671 179.164 177.584 -0.151 0.000 1.633 52 A CA 0.638 52.596 52.037 -0.131 0.000 1.290 52 A CB -1.103 17.683 19.000 -0.357 0.000 1.048 52 A HN 0.836 nan 8.150 nan 0.000 0.648 53 S N -0.336 115.323 115.700 -0.069 0.000 2.402 53 S HA -0.150 4.310 4.470 -0.017 0.000 0.233 53 S C 1.110 175.654 174.600 -0.092 0.000 1.030 53 S CA 1.335 59.501 58.200 -0.057 0.000 1.003 53 S CB -0.249 62.936 63.200 -0.025 0.000 0.813 53 S HN 0.382 nan 8.310 nan 0.000 0.477 54 L N 1.511 122.657 121.223 -0.128 0.000 2.667 54 L HA 0.455 4.785 4.340 -0.017 0.000 0.232 54 L C 1.403 178.220 176.870 -0.088 0.000 1.138 54 L CA 0.705 55.462 54.840 -0.138 0.000 0.921 54 L CB -0.485 41.414 42.059 -0.267 0.000 1.180 54 L HN 0.641 nan 8.230 nan 0.000 0.487 55 G N -0.732 107.925 108.800 -0.239 0.000 2.645 55 G HA2 -0.319 3.631 3.960 -0.017 0.000 0.239 55 G HA3 -0.319 3.631 3.960 -0.017 0.000 0.239 55 G C -0.587 174.027 174.900 -0.478 0.000 1.331 55 G CA -0.201 44.632 45.100 -0.444 0.000 0.890 55 G HN 0.105 nan 8.290 nan 0.000 0.572 56 Y N 0.371 120.715 120.300 0.073 0.000 2.335 56 Y HA 0.482 5.022 4.550 -0.016 0.000 0.338 56 Y C 1.246 177.184 175.900 0.062 0.000 0.977 56 Y CA 0.406 58.544 58.100 0.062 0.000 1.114 56 Y CB 1.735 40.222 38.460 0.046 0.000 1.182 56 Y HN 1.999 nan 8.280 nan 0.000 0.463 57 G N 1.190 110.110 108.800 0.198 0.000 2.153 57 G HA2 -0.300 3.650 3.960 -0.017 0.000 0.252 57 G HA3 -0.300 3.650 3.960 -0.017 0.000 0.252 57 G C -0.038 174.923 174.900 0.101 0.000 0.994 57 G CA -0.092 45.084 45.100 0.128 0.000 0.698 57 G HN 0.811 nan 8.290 nan 0.000 0.521 58 H N 1.294 120.382 119.070 0.030 0.000 3.094 58 H HA 0.093 4.638 4.556 -0.018 0.000 0.320 58 H C -0.665 174.672 175.328 0.015 0.000 1.000 58 H CA -0.174 55.880 56.048 0.011 0.000 1.413 58 H CB 1.033 30.790 29.762 -0.009 0.000 1.405 58 H HN 0.113 nan 8.280 nan 0.000 0.586 59 P HA -0.167 nan 4.420 nan 0.000 0.216 59 P C 1.136 178.528 177.300 0.154 0.000 1.150 59 P CA 2.182 65.294 63.100 0.019 0.000 0.843 59 P CB 0.052 31.702 31.700 -0.084 0.000 0.787 60 A N -0.619 122.425 122.820 0.373 0.000 1.902 60 A HA -0.167 4.143 4.320 -0.017 0.000 0.217 60 A C 2.175 179.829 177.584 0.117 0.000 1.181 60 A CA 1.370 53.535 52.037 0.214 0.000 0.623 60 A CB -1.417 17.681 19.000 0.165 0.000 0.818 60 A HN 0.038 nan 8.150 nan 0.000 0.443 61 I N -0.112 120.536 120.570 0.129 0.000 2.202 61 I HA -0.163 3.996 4.170 -0.017 0.000 0.242 61 I C 2.542 178.699 176.117 0.067 0.000 1.091 61 I CA 1.135 62.475 61.300 0.067 0.000 1.368 61 I CB -1.189 36.847 38.000 0.059 0.000 1.058 61 I HN 0.137 nan 8.210 nan 0.000 0.410 62 V N 1.421 121.385 119.914 0.083 0.000 2.287 62 V HA -0.282 3.827 4.120 -0.017 0.000 0.248 62 V C 2.833 178.953 176.094 0.044 0.000 1.053 62 V CA 1.935 64.270 62.300 0.059 0.000 1.027 62 V CB -1.151 30.705 31.823 0.055 0.000 0.646 62 V HN 0.458 nan 8.190 nan 0.000 0.447 63 A N -0.133 122.716 122.820 0.047 0.000 1.877 63 A HA -0.121 4.189 4.320 -0.017 0.000 0.216 63 A C 2.400 180.001 177.584 0.028 0.000 1.186 63 A CA 2.253 54.311 52.037 0.035 0.000 0.620 63 A CB -0.815 18.208 19.000 0.038 0.000 0.822 63 A HN 0.580 nan 8.150 nan 0.000 0.443 64 A N -0.812 122.026 122.820 0.029 0.000 1.897 64 A HA 0.085 4.395 4.320 -0.017 0.000 0.215 64 A C 2.225 179.817 177.584 0.013 0.000 1.181 64 A CA 1.632 53.680 52.037 0.018 0.000 0.620 64 A CB -0.804 18.205 19.000 0.015 0.000 0.821 64 A HN 0.361 nan 8.150 nan 0.000 0.443 65 V N 0.042 119.967 119.914 0.019 0.000 2.358 65 V HA -0.196 3.914 4.120 -0.017 0.000 0.246 65 V C 2.786 178.888 176.094 0.014 0.000 1.047 65 V CA 2.260 64.570 62.300 0.016 0.000 1.035 65 V CB -0.797 31.040 31.823 0.024 0.000 0.658 65 V HN 0.557 nan 8.190 nan 0.000 0.452 66 S N 0.612 116.322 115.700 0.018 0.000 2.359 66 S HA -0.197 4.263 4.470 -0.017 0.000 0.224 66 S C 2.225 176.831 174.600 0.010 0.000 1.035 66 S CA 1.530 59.738 58.200 0.015 0.000 1.018 66 S CB -0.562 62.648 63.200 0.017 0.000 0.876 66 S HN 0.648 nan 8.310 nan 0.000 0.448 67 A N 1.675 124.501 122.820 0.010 0.000 1.898 67 A HA 0.157 4.467 4.320 -0.017 0.000 0.216 67 A C 2.389 179.975 177.584 0.003 0.000 1.181 67 A CA 1.670 53.711 52.037 0.007 0.000 0.620 67 A CB -1.171 17.834 19.000 0.008 0.000 0.819 67 A HN 0.514 nan 8.150 nan 0.000 0.442 68 A N -0.012 122.808 122.820 0.001 0.000 1.883 68 A HA 0.112 4.422 4.320 -0.017 0.000 0.217 68 A C 2.517 180.100 177.584 -0.003 0.000 1.186 68 A CA 2.259 54.294 52.037 -0.004 0.000 0.624 68 A CB -1.089 17.906 19.000 -0.009 0.000 0.822 68 A HN 1.108 nan 8.150 nan 0.000 0.444 69 A N -0.315 122.505 122.820 0.001 0.000 1.933 69 A HA 0.152 4.462 4.320 -0.017 0.000 0.218 69 A C 2.445 180.030 177.584 0.001 0.000 1.175 69 A CA 2.083 54.121 52.037 0.001 0.000 0.628 69 A CB -0.883 18.120 19.000 0.004 0.000 0.814 69 A HN 1.089 nan 8.150 nan 0.000 0.444 70 A N -1.109 121.712 122.820 0.002 0.000 2.014 70 A HA 0.002 4.312 4.320 -0.017 0.000 0.218 70 A C 1.171 178.756 177.584 0.001 0.000 1.163 70 A CA 1.530 53.568 52.037 0.003 0.000 0.652 70 A CB -0.185 18.817 19.000 0.004 0.000 0.808 70 A HN 0.482 nan 8.150 nan 0.000 0.449 71 N N -0.295 118.405 118.700 0.000 0.000 2.716 71 N HA 0.235 4.964 4.740 -0.017 0.000 0.245 71 N C -3.295 172.213 175.510 -0.003 0.000 1.495 71 N CA -1.569 51.481 53.050 -0.001 0.000 0.759 71 N CB 1.021 39.509 38.487 0.000 0.000 1.261 71 N HN 0.038 nan 8.380 nan 0.000 0.515 72 P HA 0.233 nan 4.420 nan 0.000 0.282 72 P C -0.432 176.863 177.300 -0.009 0.000 1.262 72 P CA -0.396 62.699 63.100 -0.008 0.000 0.773 72 P CB 1.086 32.782 31.700 -0.008 0.000 0.879 73 A N 3.693 126.505 122.820 -0.012 0.000 3.026 73 A HA 0.496 4.806 4.320 -0.017 0.000 0.272 73 A C 1.263 178.839 177.584 -0.012 0.000 1.782 73 A CA 0.547 52.577 52.037 -0.011 0.000 1.451 73 A CB -1.744 17.248 19.000 -0.013 0.000 1.081 73 A HN 0.891 nan 8.150 nan 0.000 0.611 74 G N 0.385 109.180 108.800 -0.008 0.000 2.569 74 G HA2 0.153 4.103 3.960 -0.017 0.000 0.259 74 G HA3 0.153 4.103 3.960 -0.017 0.000 0.259 74 G C 0.730 175.624 174.900 -0.010 0.000 1.263 74 G CA 0.253 45.349 45.100 -0.007 0.000 0.928 74 G HN 1.979 nan 8.290 nan 0.000 0.572 75 A N -2.146 120.669 122.820 -0.009 0.000 2.701 75 A HA 0.718 5.028 4.320 -0.017 0.000 0.241 75 A C 0.687 178.267 177.584 -0.005 0.000 1.231 75 A CA 1.948 53.981 52.037 -0.007 0.000 1.003 75 A CB 0.635 19.634 19.000 -0.002 0.000 1.281 75 A HN 2.112 nan 8.150 nan 0.000 0.600 76 T N -1.812 112.737 114.554 -0.009 0.000 2.816 76 T HA 0.534 4.874 4.350 -0.017 0.000 0.299 76 T C -0.526 174.169 174.700 -0.009 0.000 1.230 76 T CA 0.020 62.117 62.100 -0.006 0.000 1.007 76 T CB 1.425 70.294 68.868 0.001 0.000 1.289 76 T HN 0.334 nan 8.240 nan 0.000 0.508 77 I N 2.033 122.603 120.570 -0.001 0.000 4.227 77 I HA 0.409 4.568 4.170 -0.017 0.000 0.334 77 I C 1.607 177.739 176.117 0.025 0.000 1.341 77 I CA 0.216 61.524 61.300 0.013 0.000 1.123 77 I CB 0.025 38.043 38.000 0.030 0.000 1.097 77 I HN 0.666 nan 8.210 nan 0.000 0.399 78 L N 0.192 121.430 121.223 0.024 0.000 2.012 78 L HA -0.157 4.172 4.340 -0.017 0.000 0.210 78 L C 1.954 178.844 176.870 0.033 0.000 1.073 78 L CA 2.028 56.889 54.840 0.035 0.000 0.748 78 L CB -0.930 41.147 42.059 0.030 0.000 0.891 78 L HN 0.446 nan 8.230 nan 0.000 0.431 79 S N -2.367 113.348 115.700 0.024 0.000 2.578 79 S HA 0.532 4.992 4.470 -0.017 0.000 0.228 79 S C 0.419 175.030 174.600 0.018 0.000 1.022 79 S CA -0.047 58.166 58.200 0.021 0.000 0.967 79 S CB 0.803 64.013 63.200 0.017 0.000 0.914 79 S HN 0.254 nan 8.310 nan 0.000 0.515 80 A N 1.152 123.982 122.820 0.017 0.000 2.539 80 A HA 0.803 5.113 4.320 -0.017 0.000 0.296 80 A C -0.423 177.172 177.584 0.018 0.000 1.073 80 A CA -0.542 51.504 52.037 0.015 0.000 0.700 80 A CB 1.630 20.635 19.000 0.009 0.000 1.296 80 A HN 0.190 nan 8.150 nan 0.000 0.405 81 S N 0.295 116.007 115.700 0.020 0.000 2.562 81 S HA 0.557 5.016 4.470 -0.017 0.000 0.275 81 S C -0.163 174.446 174.600 0.015 0.000 1.281 81 S CA -0.275 57.940 58.200 0.024 0.000 1.045 81 S CB -0.038 63.178 63.200 0.027 0.000 0.962 81 S HN 1.129 nan 8.310 nan 0.000 0.503 82 N N 2.114 120.821 118.700 0.012 0.000 2.242 82 N HA 0.644 5.373 4.740 -0.017 0.000 0.292 82 N C 0.332 175.842 175.510 -0.000 0.000 1.125 82 N CA -0.459 52.590 53.050 -0.001 0.000 0.783 82 N CB 1.295 39.773 38.487 -0.016 0.000 1.558 82 N HN 0.416 nan 8.380 nan 0.000 0.472 83 A N 1.318 124.137 122.820 -0.001 0.000 1.877 83 A HA 0.075 4.385 4.320 -0.017 0.000 0.216 83 A C -0.609 176.975 177.584 -0.001 0.000 1.186 83 A CA 1.506 53.547 52.037 0.005 0.000 0.620 83 A CB -1.602 17.401 19.000 0.005 0.000 0.822 83 A HN 0.744 nan 8.150 nan 0.000 0.443 84 P HA -0.153 nan 4.420 nan 0.000 0.214 84 P C 1.804 179.061 177.300 -0.071 0.000 1.163 84 P CA 2.102 65.176 63.100 -0.043 0.000 0.883 84 P CB -0.185 31.478 31.700 -0.061 0.000 0.788 85 A N -0.580 122.170 122.820 -0.115 0.000 1.883 85 A HA -0.193 4.117 4.320 -0.017 0.000 0.217 85 A C 2.386 180.017 177.584 0.078 0.000 1.186 85 A CA 2.186 54.112 52.037 -0.184 0.000 0.624 85 A CB -1.798 17.091 19.000 -0.185 0.000 0.822 85 A HN 0.046 nan 8.150 nan 0.000 0.444 86 V N -0.297 119.667 119.914 0.083 0.000 2.295 86 V HA -0.229 3.881 4.120 -0.017 0.000 0.246 86 V C 2.746 178.904 176.094 0.107 0.000 1.049 86 V CA 2.473 64.841 62.300 0.114 0.000 1.024 86 V CB -1.323 30.542 31.823 0.070 0.000 0.648 86 V HN 0.625 nan 8.190 nan 0.000 0.447 87 T N 0.537 115.133 114.554 0.069 0.000 2.788 87 T HA -0.187 4.152 4.350 -0.017 0.000 0.268 87 T C 1.862 176.615 174.700 0.089 0.000 1.044 87 T CA 1.820 63.958 62.100 0.063 0.000 1.139 87 T CB -0.315 68.575 68.868 0.036 0.000 0.867 87 T HN 0.303 nan 8.240 nan 0.000 0.454 88 L N 1.352 122.639 121.223 0.106 0.000 2.072 88 L HA 0.241 4.571 4.340 -0.017 0.000 0.205 88 L C 2.606 179.637 176.870 0.269 0.000 1.079 88 L CA 1.640 56.573 54.840 0.156 0.000 0.752 88 L CB -1.107 41.008 42.059 0.094 0.000 0.906 88 L HN 0.197 nan 8.230 nan 0.000 0.436 89 A N -0.458 122.589 122.820 0.377 0.000 1.892 89 A HA -0.275 4.034 4.320 -0.017 0.000 0.218 89 A C 2.170 179.828 177.584 0.124 0.000 1.188 89 A CA 2.086 54.267 52.037 0.241 0.000 0.631 89 A CB -0.739 18.373 19.000 0.187 0.000 0.822 89 A HN 0.609 nan 8.150 nan 0.000 0.447 90 E N -1.193 119.077 120.200 0.116 0.000 2.110 90 E HA -0.209 4.130 4.350 -0.017 0.000 0.193 90 E C 2.293 178.948 176.600 0.092 0.000 0.988 90 E CA 1.329 57.782 56.400 0.087 0.000 0.804 90 E CB -0.110 29.634 29.700 0.074 0.000 0.745 90 E HN 0.512 nan 8.360 nan 0.000 0.458 91 R N 0.630 121.191 120.500 0.101 0.000 2.092 91 R HA -0.058 4.272 4.340 -0.017 0.000 0.231 91 R C 2.066 178.437 176.300 0.118 0.000 1.119 91 R CA 0.920 57.078 56.100 0.097 0.000 0.970 91 R CB -0.163 30.190 30.300 0.089 0.000 0.864 91 R HN 0.139 nan 8.270 nan 0.000 0.440 92 L N -0.258 121.045 121.223 0.133 0.000 2.072 92 L HA -0.114 4.216 4.340 -0.017 0.000 0.205 92 L C 2.109 179.072 176.870 0.155 0.000 1.079 92 L CA 1.014 55.944 54.840 0.150 0.000 0.752 92 L CB -0.332 41.802 42.059 0.126 0.000 0.906 92 L HN 0.210 nan 8.230 nan 0.000 0.436 93 L N -0.476 120.815 121.223 0.114 0.000 2.093 93 L HA -0.160 4.169 4.340 -0.017 0.000 0.208 93 L C 2.831 179.796 176.870 0.158 0.000 1.085 93 L CA 1.012 55.928 54.840 0.127 0.000 0.755 93 L CB -0.752 41.361 42.059 0.091 0.000 0.904 93 L HN 0.222 nan 8.230 nan 0.000 0.435 94 A N -0.021 122.875 122.820 0.128 0.000 1.972 94 A HA -0.203 4.107 4.320 -0.017 0.000 0.219 94 A C 2.484 180.148 177.584 0.133 0.000 1.169 94 A CA 1.864 53.967 52.037 0.110 0.000 0.635 94 A CB -0.563 18.487 19.000 0.083 0.000 0.810 94 A HN 0.501 nan 8.150 nan 0.000 0.446 95 S N -2.315 113.498 115.700 0.188 0.000 2.562 95 S HA 0.199 4.659 4.470 -0.017 0.000 0.221 95 S C 0.249 175.079 174.600 0.385 0.000 0.975 95 S CA -0.161 58.192 58.200 0.255 0.000 0.918 95 S CB -0.346 63.024 63.200 0.283 0.000 0.772 95 S HN 0.352 nan 8.310 nan 0.000 0.531 96 F N 2.737 122.754 119.950 0.113 0.000 2.538 96 F HA 0.653 5.169 4.527 -0.017 0.000 0.325 96 F C -2.766 173.016 175.800 -0.030 0.000 1.066 96 F CA -2.389 55.619 58.000 0.014 0.000 0.946 96 F CB 1.999 40.943 39.000 -0.094 0.000 1.199 96 F HN -0.121 nan 8.300 nan 0.000 0.473 97 P HA 0.397 nan 4.420 nan 0.000 0.220 97 P C -0.123 176.985 177.300 -0.319 0.000 1.828 97 P CA 0.144 63.036 63.100 -0.346 0.000 1.159 97 P CB 0.907 32.404 31.700 -0.339 0.000 1.758 98 G N 2.919 111.718 108.800 -0.002 0.000 2.650 98 G HA2 -0.137 3.813 3.960 -0.017 0.000 0.193 98 G HA3 -0.137 3.813 3.960 -0.017 0.000 0.193 98 G C -0.462 174.536 174.900 0.164 0.000 2.403 98 G CA -0.532 44.678 45.100 0.183 0.000 1.493 98 G HN 0.501 nan 8.290 nan 0.000 0.459 99 E N 2.643 122.903 120.200 0.101 0.000 2.220 99 E HA 0.416 4.756 4.350 -0.017 0.000 0.272 99 E C 1.258 177.911 176.600 0.088 0.000 1.099 99 E CA 0.529 56.980 56.400 0.085 0.000 0.907 99 E CB 0.426 30.158 29.700 0.052 0.000 1.022 99 E HN 2.050 nan 8.360 nan 0.000 0.428 100 G N 3.851 112.702 108.800 0.086 0.000 2.270 100 G HA2 -0.455 3.494 3.960 -0.017 0.000 0.268 100 G HA3 -0.455 3.494 3.960 -0.017 0.000 0.268 100 G C 1.031 175.975 174.900 0.073 0.000 0.982 100 G CA 1.316 46.456 45.100 0.066 0.000 0.628 100 G HN 0.758 nan 8.290 nan 0.000 0.544 101 T N -3.282 111.352 114.554 0.134 0.000 3.044 101 T HA 0.354 4.693 4.350 -0.017 0.000 0.255 101 T C 0.941 175.684 174.700 0.073 0.000 1.073 101 T CA 1.283 63.464 62.100 0.135 0.000 1.125 101 T CB 0.217 69.219 68.868 0.224 0.000 0.908 101 T HN 0.511 nan 8.240 nan 0.000 0.480 102 H N 0.250 119.333 119.070 0.022 0.000 2.573 102 H HA 0.822 5.368 4.556 -0.017 0.000 0.351 102 H C -0.426 174.877 175.328 -0.042 0.000 1.163 102 H CA -0.660 55.374 56.048 -0.023 0.000 1.205 102 H CB 1.728 31.466 29.762 -0.040 0.000 1.605 102 H HN 0.159 nan 8.280 nan 0.000 0.525 103 K N 1.080 121.479 120.400 -0.001 0.000 2.378 103 K HA 0.528 4.837 4.320 -0.017 0.000 0.244 103 K C -0.958 175.600 176.600 -0.070 0.000 1.039 103 K CA -0.847 55.424 56.287 -0.027 0.000 0.863 103 K CB 2.130 34.609 32.500 -0.035 0.000 1.326 103 K HN 0.319 nan 8.250 nan 0.000 0.460 104 I N 0.803 121.304 120.570 -0.114 0.000 2.493 104 I HA 0.328 4.487 4.170 -0.017 0.000 0.298 104 I C -1.054 174.937 176.117 -0.210 0.000 0.998 104 I CA -0.574 60.579 61.300 -0.244 0.000 1.137 104 I CB 1.488 39.210 38.000 -0.463 0.000 1.310 104 I HN 0.721 nan 8.210 nan 0.000 0.445 105 W N 6.635 127.680 121.300 -0.426 0.000 2.683 105 W HA 0.576 5.225 4.660 -0.018 0.000 0.329 105 W C -1.850 174.420 176.519 -0.415 0.000 1.037 105 W CA -0.575 56.577 57.345 -0.322 0.000 1.232 105 W CB 1.364 30.726 29.460 -0.165 0.000 1.390 105 W HN 0.205 nan 8.180 nan 0.000 0.465 106 F N 4.692 124.187 119.950 -0.758 0.000 2.422 106 F HA 0.750 5.267 4.527 -0.018 0.000 0.333 106 F C 1.001 175.806 175.800 -1.659 0.000 1.095 106 F CA -0.226 57.307 58.000 -0.778 0.000 1.038 106 F CB 1.717 40.432 39.000 -0.475 0.000 1.156 106 F HN 0.465 nan 8.300 nan 0.000 0.483 107 G N 0.563 108.902 108.800 -0.769 0.000 3.176 107 G HA2 0.263 4.213 3.960 -0.017 0.000 0.272 107 G HA3 0.263 4.213 3.960 -0.017 0.000 0.272 107 G C -0.196 174.583 174.900 -0.201 0.000 1.349 107 G CA -0.387 44.204 45.100 -0.848 0.000 0.953 107 G HN 0.620 nan 8.290 nan 0.000 0.559 108 H N -0.921 118.264 119.070 0.192 0.000 2.553 108 H HA 0.260 4.806 4.556 -0.016 0.000 0.276 108 H C 1.104 176.534 175.328 0.170 0.000 0.979 108 H CA 1.113 57.274 56.048 0.190 0.000 1.268 108 H CB 0.687 30.570 29.762 0.200 0.000 1.450 108 H HN 0.519 nan 8.280 nan 0.000 0.527 109 S N -1.896 113.992 115.700 0.314 0.000 2.615 109 S HA 0.405 4.864 4.470 -0.017 0.000 0.269 109 S C 1.189 175.940 174.600 0.251 0.000 1.161 109 S CA -0.322 58.030 58.200 0.253 0.000 0.817 109 S CB 1.357 64.694 63.200 0.228 0.000 1.131 109 S HN 0.113 nan 8.310 nan 0.000 0.467 110 G N 1.115 110.049 108.800 0.224 0.000 2.432 110 G HA2 -0.065 3.884 3.960 -0.017 0.000 0.219 110 G HA3 -0.065 3.884 3.960 -0.017 0.000 0.219 110 G C 1.205 176.227 174.900 0.203 0.000 1.135 110 G CA 1.111 46.348 45.100 0.228 0.000 0.767 110 G HN 0.765 nan 8.290 nan 0.000 0.550 111 S N 1.537 117.335 115.700 0.163 0.000 2.356 111 S HA -0.138 4.322 4.470 -0.017 0.000 0.223 111 S C 2.128 176.809 174.600 0.134 0.000 1.032 111 S CA 1.602 59.860 58.200 0.098 0.000 1.005 111 S CB -0.330 62.901 63.200 0.052 0.000 0.867 111 S HN 0.735 nan 8.310 nan 0.000 0.449 112 D N 2.210 122.734 120.400 0.206 0.000 2.183 112 D HA 0.041 4.671 4.640 -0.017 0.000 0.203 112 D C 1.837 178.264 176.300 0.212 0.000 0.969 112 D CA 1.159 55.314 54.000 0.259 0.000 0.842 112 D CB -0.620 40.417 40.800 0.394 0.000 0.957 112 D HN 0.354 nan 8.370 nan 0.000 0.484 113 A N 0.862 123.838 122.820 0.259 0.000 1.877 113 A HA -0.205 4.105 4.320 -0.017 0.000 0.216 113 A C 2.170 179.769 177.584 0.025 0.000 1.186 113 A CA 1.517 53.644 52.037 0.150 0.000 0.620 113 A CB -0.682 18.506 19.000 0.313 0.000 0.822 113 A HN 0.168 nan 8.150 nan 0.000 0.443 114 N N -0.296 118.505 118.700 0.168 0.000 2.120 114 N HA -0.177 4.552 4.740 -0.017 0.000 0.188 114 N C 1.769 177.444 175.510 0.275 0.000 1.024 114 N CA 1.504 54.721 53.050 0.278 0.000 0.852 114 N CB -0.369 38.319 38.487 0.334 0.000 1.003 114 N HN 0.755 nan 8.380 nan 0.000 0.424 115 E N 0.699 121.006 120.200 0.179 0.000 2.077 115 E HA -0.109 4.230 4.350 -0.017 0.000 0.193 115 E C 1.754 178.387 176.600 0.055 0.000 0.989 115 E CA 0.992 57.495 56.400 0.171 0.000 0.800 115 E CB 0.027 29.788 29.700 0.103 0.000 0.746 115 E HN 0.300 nan 8.360 nan 0.000 0.452 116 A N 1.224 123.937 122.820 -0.178 0.000 1.898 116 A HA -0.060 4.249 4.320 -0.017 0.000 0.216 116 A C 2.380 179.783 177.584 -0.302 0.000 1.181 116 A CA 1.693 53.460 52.037 -0.449 0.000 0.620 116 A CB -0.665 17.479 19.000 -1.426 0.000 0.819 116 A HN 0.405 nan 8.150 nan 0.000 0.442 117 A N -1.273 121.432 122.820 -0.191 0.000 1.877 117 A HA -0.120 4.189 4.320 -0.017 0.000 0.216 117 A C 2.170 179.789 177.584 0.058 0.000 1.186 117 A CA 1.751 53.745 52.037 -0.072 0.000 0.620 117 A CB -0.891 18.123 19.000 0.022 0.000 0.822 117 A HN 0.713 nan 8.150 nan 0.000 0.443 118 Y N 0.718 121.051 120.300 0.054 0.000 2.114 118 Y HA -0.208 4.332 4.550 -0.017 0.000 0.284 118 Y C 2.522 178.435 175.900 0.021 0.000 1.143 118 Y CA 2.065 60.169 58.100 0.006 0.000 1.135 118 Y CB -0.445 37.922 38.460 -0.155 0.000 0.980 118 Y HN 0.265 nan 8.280 nan 0.000 0.499 119 R N -0.031 120.410 120.500 -0.098 0.000 2.091 119 R HA -0.186 4.144 4.340 -0.017 0.000 0.238 119 R C 2.524 178.855 176.300 0.052 0.000 1.136 119 R CA 1.354 57.426 56.100 -0.047 0.000 0.959 119 R CB -0.803 29.551 30.300 0.089 0.000 0.856 119 R HN 0.449 nan 8.270 nan 0.000 0.437 120 A N 1.266 124.101 122.820 0.025 0.000 1.902 120 A HA -0.161 4.149 4.320 -0.017 0.000 0.217 120 A C 2.179 179.641 177.584 -0.202 0.000 1.181 120 A CA 1.312 53.272 52.037 -0.128 0.000 0.623 120 A CB -0.500 18.408 19.000 -0.153 0.000 0.818 120 A HN 0.189 nan 8.150 nan 0.000 0.443 121 I N -0.512 119.948 120.570 -0.183 0.000 2.142 121 I HA -0.227 3.933 4.170 -0.017 0.000 0.240 121 I C 2.381 178.376 176.117 -0.203 0.000 1.078 121 I CA 1.290 62.483 61.300 -0.178 0.000 1.343 121 I CB -0.393 37.528 38.000 -0.131 0.000 1.046 121 I HN 0.159 nan 8.210 nan 0.000 0.405 122 V N 0.766 120.506 119.914 -0.291 0.000 2.332 122 V HA -0.310 3.799 4.120 -0.017 0.000 0.248 122 V C 2.571 178.559 176.094 -0.176 0.000 1.055 122 V CA 1.744 63.890 62.300 -0.256 0.000 1.038 122 V CB -0.745 30.855 31.823 -0.372 0.000 0.651 122 V HN 0.372 nan 8.190 nan 0.000 0.450 123 K N 0.063 120.347 120.400 -0.194 0.000 2.057 123 K HA -0.074 4.236 4.320 -0.017 0.000 0.206 123 K C 2.178 178.641 176.600 -0.229 0.000 1.050 123 K CA 1.645 57.790 56.287 -0.236 0.000 0.935 123 K CB -0.364 31.825 32.500 -0.518 0.000 0.715 123 K HN 0.467 nan 8.250 nan 0.000 0.439 124 A N 0.146 122.829 122.820 -0.228 0.000 1.930 124 A HA -0.082 4.228 4.320 -0.017 0.000 0.215 124 A C 1.980 179.481 177.584 -0.139 0.000 1.176 124 A CA 2.064 53.988 52.037 -0.189 0.000 0.632 124 A CB -0.371 18.518 19.000 -0.186 0.000 0.819 124 A HN 0.495 nan 8.150 nan 0.000 0.445 125 T N -6.014 108.464 114.554 -0.127 0.000 2.971 125 T HA 0.418 4.758 4.350 -0.017 0.000 0.252 125 T C 1.493 176.145 174.700 -0.080 0.000 1.022 125 T CA 1.120 63.162 62.100 -0.097 0.000 0.980 125 T CB 0.366 69.180 68.868 -0.091 0.000 1.044 125 T HN 1.646 nan 8.240 nan 0.000 0.501 126 G N 2.286 111.034 108.800 -0.086 0.000 2.212 126 G HA2 -0.303 3.647 3.960 -0.017 0.000 0.266 126 G HA3 -0.303 3.647 3.960 -0.017 0.000 0.266 126 G C 0.210 175.080 174.900 -0.050 0.000 0.978 126 G CA 0.119 45.181 45.100 -0.064 0.000 0.632 126 G HN 0.685 nan 8.290 nan 0.000 0.537 127 R N 1.036 121.504 120.500 -0.054 0.000 2.235 127 R HA 0.463 4.792 4.340 -0.017 0.000 0.338 127 R C 1.563 177.853 176.300 -0.016 0.000 1.087 127 R CA 0.383 56.466 56.100 -0.028 0.000 0.948 127 R CB 0.830 31.114 30.300 -0.027 0.000 1.099 127 R HN 0.365 nan 8.270 nan 0.000 0.483 128 S N 0.962 116.670 115.700 0.013 0.000 2.501 128 S HA 0.013 4.473 4.470 -0.017 0.000 0.220 128 S C 1.209 175.915 174.600 0.177 0.000 0.997 128 S CA -0.165 58.079 58.200 0.074 0.000 0.919 128 S CB 0.346 63.588 63.200 0.071 0.000 0.778 128 S HN 0.593 nan 8.310 nan 0.000 0.523 129 G N 1.159 110.018 108.800 0.098 0.000 2.432 129 G HA2 0.469 4.418 3.960 -0.017 0.000 0.239 129 G HA3 0.469 4.418 3.960 -0.017 0.000 0.239 129 G C -0.821 174.131 174.900 0.088 0.000 1.291 129 G CA -0.186 44.961 45.100 0.078 0.000 0.863 129 G HN 0.310 nan 8.290 nan 0.000 0.560 130 V N 3.128 123.073 119.914 0.053 0.000 2.789 130 V HA 0.435 4.545 4.120 -0.017 0.000 0.311 130 V C -0.131 175.969 176.094 0.010 0.000 1.073 130 V CA -0.625 61.694 62.300 0.031 0.000 0.921 130 V CB 2.038 33.811 31.823 -0.084 0.000 1.009 130 V HN 0.663 nan 8.190 nan 0.000 0.426 131 I N 3.362 123.947 120.570 0.024 0.000 2.412 131 I HA 0.840 5.000 4.170 -0.017 0.000 0.296 131 I C 0.225 176.349 176.117 0.013 0.000 0.987 131 I CA -0.131 61.166 61.300 -0.004 0.000 1.180 131 I CB 1.757 39.759 38.000 0.004 0.000 1.340 131 I HN 0.772 nan 8.210 nan 0.000 0.455 132 A N 5.419 128.197 122.820 -0.069 0.000 2.593 132 A HA 0.788 5.098 4.320 -0.017 0.000 0.290 132 A C -1.507 175.958 177.584 -0.198 0.000 1.126 132 A CA -0.504 51.521 52.037 -0.020 0.000 0.695 132 A CB 0.989 20.110 19.000 0.201 0.000 1.290 132 A HN 0.472 nan 8.150 nan 0.000 0.414 133 F N 1.097 121.173 119.950 0.209 0.000 2.404 133 F HA 0.569 5.086 4.527 -0.018 0.000 0.339 133 F C 1.158 177.009 175.800 0.084 0.000 1.105 133 F CA 0.050 58.135 58.000 0.143 0.000 1.087 133 F CB 1.739 40.884 39.000 0.242 0.000 1.143 133 F HN 0.753 nan 8.300 nan 0.000 0.491 134 A N 2.279 125.238 122.820 0.232 0.000 2.546 134 A HA 0.390 4.700 4.320 -0.017 0.000 0.243 134 A C 1.262 178.903 177.584 0.095 0.000 1.063 134 A CA 0.699 52.807 52.037 0.117 0.000 0.757 134 A CB -0.799 18.249 19.000 0.081 0.000 0.991 134 A HN 1.553 nan 8.150 nan 0.000 0.503 135 G N 0.795 109.611 108.800 0.025 0.000 2.176 135 G HA2 0.126 4.076 3.960 -0.017 0.000 0.253 135 G HA3 0.126 4.076 3.960 -0.017 0.000 0.253 135 G C 0.667 175.534 174.900 -0.055 0.000 0.979 135 G CA 0.546 45.628 45.100 -0.030 0.000 0.641 135 G HN 2.264 nan 8.290 nan 0.000 0.530 136 A N -0.446 122.358 122.820 -0.026 0.000 2.483 136 A HA 0.542 4.851 4.320 -0.017 0.000 0.238 136 A C -0.286 177.179 177.584 -0.198 0.000 1.070 136 A CA 0.509 52.470 52.037 -0.127 0.000 0.770 136 A CB 0.366 19.310 19.000 -0.093 0.000 1.008 136 A HN 1.389 nan 8.150 nan 0.000 0.497 137 Y N 1.803 121.861 120.300 -0.404 0.000 2.338 137 Y HA 0.419 4.958 4.550 -0.018 0.000 0.328 137 Y C 0.386 176.078 175.900 -0.347 0.000 0.965 137 Y CA -0.424 57.491 58.100 -0.308 0.000 1.208 137 Y CB 1.014 39.371 38.460 -0.171 0.000 1.132 137 Y HN 0.800 nan 8.280 nan 0.000 0.469 138 H N 3.596 122.467 119.070 -0.331 0.000 2.672 138 H HA 0.484 5.029 4.556 -0.017 0.000 0.277 138 H C 0.738 175.876 175.328 -0.316 0.000 1.074 138 H CA 0.513 56.458 56.048 -0.172 0.000 1.173 138 H CB 0.816 30.538 29.762 -0.068 0.000 1.558 138 H HN 0.840 nan 8.280 nan 0.000 0.539 139 G N -0.367 108.025 108.800 -0.680 0.000 2.354 139 G HA2 -0.117 3.832 3.960 -0.017 0.000 0.582 139 G HA3 -0.117 3.832 3.960 -0.017 0.000 0.582 139 G C -0.795 173.753 174.900 -0.587 0.000 1.316 139 G CA -0.279 44.513 45.100 -0.513 0.000 0.995 139 G HN 0.219 nan 8.290 nan 0.000 0.573 140 C N 1.815 120.956 119.300 -0.266 0.000 2.778 140 C HA 0.749 5.199 4.460 -0.017 0.000 0.252 140 C C 1.034 175.960 174.990 -0.106 0.000 1.693 140 C CA 0.785 59.702 59.018 -0.168 0.000 1.724 140 C CB -2.012 25.719 27.740 -0.014 0.000 3.153 140 C HN 1.250 nan 8.230 nan 0.000 0.493 141 T N -2.830 111.648 114.554 -0.125 0.000 2.932 141 T HA 0.455 4.795 4.350 -0.017 0.000 0.289 141 T C 1.178 175.808 174.700 -0.116 0.000 1.039 141 T CA -0.436 61.615 62.100 -0.081 0.000 1.024 141 T CB 1.451 70.301 68.868 -0.030 0.000 1.090 141 T HN -0.081 nan 8.240 nan 0.000 0.496 142 V N 1.979 121.845 119.914 -0.080 0.000 2.278 142 V HA -0.145 3.964 4.120 -0.017 0.000 0.251 142 V C 2.872 178.903 176.094 -0.105 0.000 1.062 142 V CA 2.733 64.983 62.300 -0.084 0.000 1.038 142 V CB -1.440 30.356 31.823 -0.046 0.000 0.646 142 V HN 1.131 nan 8.190 nan 0.000 0.447 143 G N -0.387 108.375 108.800 -0.063 0.000 2.422 143 G HA2 -0.247 3.703 3.960 -0.017 0.000 0.218 143 G HA3 -0.247 3.703 3.960 -0.017 0.000 0.218 143 G C 1.744 176.566 174.900 -0.129 0.000 1.146 143 G CA 1.338 46.425 45.100 -0.022 0.000 0.769 143 G HN 0.684 nan 8.290 nan 0.000 0.547 144 S N -0.542 115.005 115.700 -0.255 0.000 2.503 144 S HA 0.207 4.666 4.470 -0.017 0.000 0.217 144 S C 2.021 176.089 174.600 -0.887 0.000 0.999 144 S CA 0.166 58.047 58.200 -0.532 0.000 0.914 144 S CB -0.025 63.023 63.200 -0.253 0.000 0.782 144 S HN 0.279 nan 8.310 nan 0.000 0.520 145 M N 1.311 120.563 119.600 -0.580 0.000 2.495 145 M HA 0.376 4.845 4.480 -0.017 0.000 0.237 145 M C 2.119 178.129 176.300 -0.484 0.000 1.131 145 M CA 0.357 55.348 55.300 -0.515 0.000 1.032 145 M CB -0.115 32.301 32.600 -0.307 0.000 1.513 145 M HN 0.494 nan 8.290 nan 0.000 0.488 146 A N 1.133 123.629 122.820 -0.540 0.000 1.972 146 A HA -0.031 4.279 4.320 -0.017 0.000 0.219 146 A C 0.769 178.188 177.584 -0.275 0.000 1.169 146 A CA 1.180 53.032 52.037 -0.309 0.000 0.635 146 A CB -0.464 18.450 19.000 -0.144 0.000 0.810 146 A HN 0.522 nan 8.150 nan 0.000 0.446 162 L N 2.322 123.549 121.223 0.007 0.000 2.305 162 L HA 0.665 4.994 4.340 -0.017 0.000 0.284 162 L C -0.907 175.959 176.870 -0.008 0.000 1.013 162 L CA -0.903 53.936 54.840 -0.001 0.000 0.819 162 L CB 1.672 43.729 42.059 -0.003 0.000 1.227 162 L HN 0.116 nan 8.230 nan 0.000 0.417 163 I N 6.044 126.604 120.570 -0.017 0.000 2.306 163 I HA 0.245 4.404 4.170 -0.017 0.000 0.288 163 I C -0.291 175.799 176.117 -0.045 0.000 1.036 163 I CA -0.228 61.056 61.300 -0.028 0.000 1.221 163 I CB 1.119 39.097 38.000 -0.037 0.000 1.385 163 I HN 0.416 nan 8.210 nan 0.000 0.472 164 L N 7.538 128.741 121.223 -0.033 0.000 2.276 164 L HA 0.503 4.832 4.340 -0.017 0.000 0.286 164 L C -0.441 176.399 176.870 -0.050 0.000 1.061 164 L CA -0.360 54.458 54.840 -0.037 0.000 0.807 164 L CB 1.009 43.065 42.059 -0.006 0.000 1.177 164 L HN 0.467 nan 8.230 nan 0.000 0.429 165 L N 4.994 126.173 121.223 -0.073 0.000 2.333 165 L HA 0.588 4.918 4.340 -0.017 0.000 0.269 165 L C -2.340 174.600 176.870 0.117 0.000 1.010 165 L CA -2.208 52.613 54.840 -0.031 0.000 0.818 165 L CB 1.869 43.902 42.059 -0.043 0.000 1.306 165 L HN 0.341 nan 8.230 nan 0.000 0.430 166 P HA 0.018 nan 4.420 nan 0.000 0.271 166 P C -1.209 176.156 177.300 0.108 0.000 1.216 166 P CA -0.086 63.006 63.100 -0.013 0.000 0.776 166 P CB 0.263 31.785 31.700 -0.297 0.000 0.881 167 Y N 5.225 125.483 120.300 -0.071 0.000 2.411 167 Y HA 0.195 4.735 4.550 -0.017 0.000 0.333 167 Y C -1.655 174.008 175.900 -0.394 0.000 1.186 167 Y CA -1.746 56.119 58.100 -0.392 0.000 1.381 167 Y CB 0.292 38.545 38.460 -0.345 0.000 1.273 167 Y HN 0.321 nan 8.280 nan 0.000 0.546 168 P HA 0.051 nan 4.420 nan 0.000 0.277 168 P C -1.245 175.836 177.300 -0.364 0.000 1.354 168 P CA -0.059 62.604 63.100 -0.728 0.000 0.891 168 P CB 0.570 31.425 31.700 -1.409 0.000 1.058 169 D N 5.163 125.501 120.400 -0.104 0.000 2.373 169 D HA 0.215 4.845 4.640 -0.017 0.000 0.227 169 D C -1.596 174.725 176.300 0.035 0.000 1.091 169 D CA -2.545 51.475 54.000 0.032 0.000 0.840 169 D CB 1.446 42.303 40.800 0.095 0.000 1.060 169 D HN 0.053 nan 8.370 nan 0.000 0.502 170 P HA -0.140 nan 4.420 nan 0.000 0.218 170 P C 0.964 178.337 177.300 0.122 0.000 1.148 170 P CA 0.797 63.936 63.100 0.065 0.000 0.822 170 P CB 0.051 31.794 31.700 0.071 0.000 0.784 171 Y N 0.342 120.645 120.300 0.006 0.000 2.519 171 Y HA 0.098 4.637 4.550 -0.018 0.000 0.287 171 Y C 0.605 176.512 175.900 0.012 0.000 1.128 171 Y CA 0.666 58.772 58.100 0.011 0.000 1.282 171 Y CB 0.266 38.735 38.460 0.015 0.000 1.027 171 Y HN -0.215 nan 8.280 nan 0.000 0.551 172 R N 0.690 121.216 120.500 0.044 0.000 2.718 172 R HA 0.261 4.591 4.340 -0.017 0.000 0.266 172 R C -2.833 173.480 176.300 0.021 0.000 1.776 172 R CA -1.723 54.368 56.100 -0.014 0.000 1.567 172 R CB 0.679 30.992 30.300 0.022 0.000 1.336 172 R HN 0.057 nan 8.270 nan 0.000 0.619 173 P HA -0.082 nan 4.420 nan 0.000 0.271 173 P C -1.121 176.230 177.300 0.086 0.000 1.233 173 P CA -0.149 62.971 63.100 0.034 0.000 0.789 173 P CB 0.503 32.208 31.700 0.010 0.000 0.951 174 Y N 1.262 121.548 120.300 -0.023 0.000 2.330 174 Y HA 0.308 4.848 4.550 -0.017 0.000 0.336 174 Y C 1.055 176.959 175.900 0.006 0.000 1.036 174 Y CA -0.661 57.437 58.100 -0.003 0.000 1.125 174 Y CB 0.964 39.427 38.460 0.005 0.000 1.194 174 Y HN 0.323 nan 8.280 nan 0.000 0.469 175 R N 4.192 124.293 120.500 -0.664 0.000 3.502 175 R HA -0.355 3.975 4.340 -0.017 0.000 0.266 175 R C 0.088 176.265 176.300 -0.205 0.000 1.077 175 R CA 1.097 56.896 56.100 -0.501 0.000 0.718 175 R CB -1.647 28.291 30.300 -0.604 0.000 1.120 175 R HN 0.913 nan 8.270 nan 0.000 0.457 176 N N 0.103 118.726 118.700 -0.128 0.000 2.747 176 N HA -0.187 4.543 4.740 -0.017 0.000 0.249 176 N C -1.397 174.093 175.510 -0.033 0.000 1.107 176 N CA 1.471 54.481 53.050 -0.066 0.000 0.707 176 N CB -0.393 38.056 38.487 -0.064 0.000 1.054 176 N HN 0.490 nan 8.380 nan 0.000 0.555 177 D N -0.807 119.586 120.400 -0.013 0.000 2.446 177 D HA 0.371 5.000 4.640 -0.017 0.000 0.251 177 D C -1.858 174.462 176.300 0.034 0.000 1.137 177 D CA -1.837 52.176 54.000 0.022 0.000 0.890 177 D CB 1.199 42.029 40.800 0.050 0.000 1.071 177 D HN 0.093 nan 8.370 nan 0.000 0.528 178 P HA -0.075 nan 4.420 nan 0.000 0.226 178 P C 1.434 178.752 177.300 0.031 0.000 1.153 178 P CA 0.936 64.049 63.100 0.022 0.000 0.777 178 P CB 0.183 31.894 31.700 0.018 0.000 0.794 179 T N -4.221 110.362 114.554 0.048 0.000 2.821 179 T HA 0.047 4.387 4.350 -0.017 0.000 0.267 179 T C 1.740 176.497 174.700 0.095 0.000 1.046 179 T CA 1.488 63.631 62.100 0.071 0.000 1.139 179 T CB -1.144 67.771 68.868 0.080 0.000 0.871 179 T HN 0.233 nan 8.240 nan 0.000 0.454 180 G N 0.787 109.645 108.800 0.098 0.000 2.179 180 G HA2 -0.190 3.760 3.960 -0.017 0.000 0.220 180 G HA3 -0.190 3.760 3.960 -0.017 0.000 0.220 180 G C 0.511 175.576 174.900 0.276 0.000 0.990 180 G CA 0.360 45.529 45.100 0.116 0.000 0.646 180 G HN 0.492 nan 8.290 nan 0.000 0.517 181 D N 0.709 121.235 120.400 0.210 0.000 2.264 181 D HA 0.167 4.797 4.640 -0.017 0.000 0.208 181 D C 2.551 178.964 176.300 0.189 0.000 0.966 181 D CA 1.335 55.450 54.000 0.192 0.000 0.864 181 D CB -0.345 40.530 40.800 0.126 0.000 0.933 181 D HN 0.674 nan 8.370 nan 0.000 0.499 182 A N 0.475 123.413 122.820 0.198 0.000 2.015 182 A HA -0.082 4.227 4.320 -0.017 0.000 0.219 182 A C 2.260 180.037 177.584 0.322 0.000 1.163 182 A CA 0.566 52.740 52.037 0.228 0.000 0.646 182 A CB -0.495 18.623 19.000 0.197 0.000 0.806 182 A HN 0.192 nan 8.150 nan 0.000 0.448 183 I N -0.428 120.343 120.570 0.335 0.000 2.252 183 I HA -0.216 3.944 4.170 -0.017 0.000 0.245 183 I C 2.163 178.457 176.117 0.295 0.000 1.102 183 I CA 0.940 62.405 61.300 0.274 0.000 1.385 183 I CB -0.313 37.829 38.000 0.238 0.000 1.064 183 I HN 0.263 nan 8.210 nan 0.000 0.414 184 L N 0.039 121.447 121.223 0.310 0.000 2.201 184 L HA -0.165 4.165 4.340 -0.017 0.000 0.212 184 L C 2.513 179.454 176.870 0.118 0.000 1.105 184 L CA 1.223 56.167 54.840 0.174 0.000 0.775 184 L CB -0.849 41.266 42.059 0.094 0.000 0.913 184 L HN 0.263 nan 8.230 nan 0.000 0.440 185 T N -0.021 114.615 114.554 0.137 0.000 2.809 185 T HA -0.116 4.224 4.350 -0.017 0.000 0.260 185 T C 1.953 176.714 174.700 0.102 0.000 1.039 185 T CA 0.711 62.874 62.100 0.106 0.000 1.141 185 T CB -0.089 68.844 68.868 0.108 0.000 0.869 185 T HN 0.203 nan 8.240 nan 0.000 0.437 186 L N 1.166 122.472 121.223 0.139 0.000 2.042 186 L HA -0.076 4.253 4.340 -0.017 0.000 0.210 186 L C 2.416 179.324 176.870 0.064 0.000 1.076 186 L CA 1.417 56.326 54.840 0.116 0.000 0.749 186 L CB -0.481 41.656 42.059 0.130 0.000 0.893 186 L HN 0.297 nan 8.230 nan 0.000 0.432 187 L N -0.385 120.880 121.223 0.070 0.000 2.012 187 L HA -0.258 4.072 4.340 -0.017 0.000 0.210 187 L C 2.436 179.281 176.870 -0.043 0.000 1.073 187 L CA 2.400 57.255 54.840 0.026 0.000 0.748 187 L CB -0.860 41.247 42.059 0.079 0.000 0.891 187 L HN 0.348 nan 8.230 nan 0.000 0.431 188 T N -0.190 114.351 114.554 -0.021 0.000 2.720 188 T HA -0.233 4.106 4.350 -0.017 0.000 0.268 188 T C 1.661 176.352 174.700 -0.015 0.000 1.037 188 T CA 1.792 63.874 62.100 -0.029 0.000 1.144 188 T CB -0.190 68.688 68.868 0.017 0.000 0.864 188 T HN 0.461 nan 8.240 nan 0.000 0.444 189 E N 0.562 120.767 120.200 0.009 0.000 2.072 189 E HA -0.088 4.252 4.350 -0.017 0.000 0.191 189 E C 2.448 179.048 176.600 0.000 0.000 0.985 189 E CA 0.726 57.135 56.400 0.016 0.000 0.801 189 E CB 0.030 29.751 29.700 0.035 0.000 0.750 189 E HN 0.286 nan 8.360 nan 0.000 0.452 190 K N 0.360 120.753 120.400 -0.011 0.000 2.097 190 K HA -0.109 4.200 4.320 -0.017 0.000 0.205 190 K C 2.088 178.662 176.600 -0.043 0.000 1.050 190 K CA 0.632 56.907 56.287 -0.021 0.000 0.938 190 K CB -0.167 32.319 32.500 -0.023 0.000 0.718 190 K HN 0.084 nan 8.250 nan 0.000 0.442 191 L N 1.026 122.197 121.223 -0.086 0.000 2.056 191 L HA -0.042 4.288 4.340 -0.017 0.000 0.207 191 L C 2.406 179.254 176.870 -0.037 0.000 1.078 191 L CA 1.595 56.360 54.840 -0.125 0.000 0.749 191 L CB -1.144 40.710 42.059 -0.342 0.000 0.901 191 L HN 0.099 nan 8.230 nan 0.000 0.433 192 A N -0.861 121.955 122.820 -0.008 0.000 2.019 192 A HA -0.105 4.205 4.320 -0.017 0.000 0.219 192 A C 2.359 179.952 177.584 0.015 0.000 1.164 192 A CA 1.564 53.616 52.037 0.025 0.000 0.644 192 A CB -0.733 18.284 19.000 0.029 0.000 0.805 192 A HN 0.379 nan 8.150 nan 0.000 0.449 193 A N -1.386 121.437 122.820 0.005 0.000 2.119 193 A HA 0.422 4.732 4.320 -0.017 0.000 0.216 193 A C 0.900 178.487 177.584 0.004 0.000 1.152 193 A CA 0.951 52.992 52.037 0.006 0.000 0.708 193 A CB -0.203 18.800 19.000 0.005 0.000 0.805 193 A HN 0.491 nan 8.150 nan 0.000 0.460 194 V N 0.092 120.007 119.914 0.001 0.000 2.864 194 V HA 0.445 4.555 4.120 -0.017 0.000 0.314 194 V C -2.624 173.474 176.094 0.007 0.000 1.073 194 V CA -2.311 59.990 62.300 0.002 0.000 0.956 194 V CB 2.073 33.893 31.823 -0.005 0.000 1.023 194 V HN 0.140 nan 8.190 nan 0.000 0.435 195 P HA 0.181 nan 4.420 nan 0.000 0.265 195 P C -0.675 176.634 177.300 0.016 0.000 1.187 195 P CA 0.155 63.261 63.100 0.010 0.000 0.766 195 P CB 0.330 32.034 31.700 0.005 0.000 0.820 196 A N 2.839 125.671 122.820 0.021 0.000 2.531 196 A HA 0.418 4.727 4.320 -0.017 0.000 0.236 196 A C 1.482 179.075 177.584 0.014 0.000 1.062 196 A CA 0.605 52.660 52.037 0.030 0.000 0.760 196 A CB -1.178 17.834 19.000 0.018 0.000 0.995 196 A HN 0.921 nan 8.150 nan 0.000 0.501 197 G N 0.915 109.724 108.800 0.015 0.000 2.143 197 G HA2 -0.233 3.716 3.960 -0.017 0.000 0.248 197 G HA3 -0.233 3.716 3.960 -0.017 0.000 0.248 197 G C 0.884 175.782 174.900 -0.004 0.000 0.991 197 G CA 1.237 46.337 45.100 -0.001 0.000 0.689 197 G HN 2.040 nan 8.290 nan 0.000 0.522 198 S N -1.191 114.510 115.700 0.001 0.000 2.497 198 S HA 0.438 4.897 4.470 -0.017 0.000 0.218 198 S C 0.894 175.497 174.600 0.005 0.000 1.023 198 S CA 0.091 58.293 58.200 0.002 0.000 0.913 198 S CB 0.519 63.722 63.200 0.005 0.000 0.800 198 S HN 0.375 nan 8.310 nan 0.000 0.505 199 I N 3.030 123.598 120.570 -0.003 0.000 2.325 199 I HA 0.395 4.554 4.170 -0.017 0.000 0.291 199 I C 1.493 177.604 176.117 -0.009 0.000 1.019 199 I CA -0.128 61.169 61.300 -0.005 0.000 1.302 199 I CB 0.415 38.395 38.000 -0.033 0.000 1.401 199 I HN 0.313 nan 8.210 nan 0.000 0.485 200 G N 5.101 113.905 108.800 0.007 0.000 2.459 200 G HA2 0.359 4.309 3.960 -0.017 0.000 0.213 200 G HA3 0.359 4.309 3.960 -0.017 0.000 0.213 200 G C 0.474 175.359 174.900 -0.026 0.000 1.155 200 G CA 0.535 45.627 45.100 -0.013 0.000 0.811 200 G HN 0.681 nan 8.290 nan 0.000 0.534 201 A N -0.850 121.973 122.820 0.004 0.000 2.515 201 A HA 0.817 5.127 4.320 -0.017 0.000 0.298 201 A C -0.890 176.685 177.584 -0.016 0.000 1.059 201 A CA 0.017 52.030 52.037 -0.040 0.000 0.698 201 A CB 1.566 20.555 19.000 -0.019 0.000 1.289 201 A HN 1.054 nan 8.150 nan 0.000 0.404 202 A N 1.093 123.866 122.820 -0.077 0.000 2.304 202 A HA 0.736 5.045 4.320 -0.017 0.000 0.314 202 A C -1.268 176.308 177.584 -0.014 0.000 1.187 202 A CA -0.321 51.742 52.037 0.042 0.000 0.810 202 A CB 0.064 19.127 19.000 0.106 0.000 1.183 202 A HN 0.667 nan 8.150 nan 0.000 0.487 203 F N 2.418 122.367 119.950 -0.002 0.000 2.405 203 F HA 0.568 5.085 4.527 -0.017 0.000 0.355 203 F C 0.174 176.139 175.800 0.275 0.000 1.121 203 F CA -0.130 57.874 58.000 0.007 0.000 1.112 203 F CB 1.244 40.069 39.000 -0.292 0.000 1.126 203 F HN 0.354 nan 8.300 nan 0.000 0.481 204 I N 2.993 123.841 120.570 0.463 0.000 2.545 204 I HA 0.307 4.467 4.170 -0.017 0.000 0.292 204 I C -0.722 175.724 176.117 0.548 0.000 1.040 204 I CA -0.819 60.838 61.300 0.595 0.000 1.068 204 I CB 2.164 40.456 38.000 0.487 0.000 1.251 204 I HN 0.465 nan 8.210 nan 0.000 0.424 205 E N 6.905 127.425 120.200 0.533 0.000 2.174 205 E HA 0.217 4.557 4.350 -0.017 0.000 0.282 205 E C -1.787 175.042 176.600 0.381 0.000 0.992 205 E CA -1.628 55.003 56.400 0.386 0.000 0.803 205 E CB 1.362 31.196 29.700 0.223 0.000 1.090 205 E HN 0.366 nan 8.360 nan 0.000 0.396 206 P HA 0.015 nan 4.420 nan 0.000 0.236 206 P C -0.003 177.470 177.300 0.287 0.000 1.177 206 P CA 0.822 64.143 63.100 0.368 0.000 0.773 206 P CB 0.595 32.528 31.700 0.387 0.000 0.878 207 I N -0.203 120.492 120.570 0.209 0.000 2.548 207 I HA 0.228 4.388 4.170 -0.017 0.000 0.287 207 I C -0.077 176.015 176.117 -0.043 0.000 1.103 207 I CA -0.780 60.583 61.300 0.105 0.000 1.049 207 I CB 2.843 40.885 38.000 0.069 0.000 1.232 207 I HN -0.276 nan 8.210 nan 0.000 0.429 208 Q N 3.991 123.592 119.800 -0.331 0.000 2.323 208 Q HA 0.175 4.505 4.340 -0.017 0.000 0.257 208 Q C 0.971 176.814 176.000 -0.261 0.000 1.022 208 Q CA -0.178 55.308 55.803 -0.529 0.000 0.919 208 Q CB 1.177 29.125 28.738 -1.316 0.000 1.220 208 Q HN 0.914 nan 8.270 nan 0.000 0.427 209 S N 2.741 118.364 115.700 -0.129 0.000 2.336 209 S HA -0.203 4.257 4.470 -0.017 0.000 0.214 209 S C 1.319 175.863 174.600 -0.093 0.000 1.032 209 S CA 1.556 59.722 58.200 -0.057 0.000 1.001 209 S CB -0.350 62.852 63.200 0.004 0.000 0.953 209 S HN 0.823 nan 8.310 nan 0.000 0.430 210 D N 1.816 122.138 120.400 -0.131 0.000 2.218 210 D HA 0.036 4.665 4.640 -0.017 0.000 0.204 210 D C 1.936 178.126 176.300 -0.183 0.000 0.976 210 D CA 1.122 55.007 54.000 -0.193 0.000 0.853 210 D CB -0.779 39.905 40.800 -0.193 0.000 0.939 210 D HN 0.519 nan 8.370 nan 0.000 0.481 211 G N -0.992 107.700 108.800 -0.180 0.000 2.509 211 G HA2 0.135 4.085 3.960 -0.017 0.000 0.218 211 G HA3 0.135 4.085 3.960 -0.017 0.000 0.218 211 G C 1.025 175.854 174.900 -0.117 0.000 1.124 211 G CA 0.429 45.430 45.100 -0.165 0.000 0.776 211 G HN 0.626 nan 8.290 nan 0.000 0.547 212 G N -0.470 108.267 108.800 -0.105 0.000 2.468 212 G HA2 -0.003 3.947 3.960 -0.017 0.000 0.143 212 G HA3 -0.003 3.947 3.960 -0.017 0.000 0.143 212 G C 0.385 175.254 174.900 -0.051 0.000 1.065 212 G CA -0.164 44.903 45.100 -0.056 0.000 0.776 212 G HN 0.999 nan 8.290 nan 0.000 0.486 213 L N -1.039 120.149 121.223 -0.059 0.000 3.717 213 L HA -0.169 4.161 4.340 -0.017 0.000 0.414 213 L C 0.732 177.579 176.870 -0.037 0.000 1.228 213 L CA 1.264 56.084 54.840 -0.033 0.000 0.918 213 L CB -1.364 40.700 42.059 0.008 0.000 1.865 213 L HN 0.596 nan 8.230 nan 0.000 0.922 214 I N 0.215 120.736 120.570 -0.082 0.000 2.436 214 I HA 0.103 4.263 4.170 -0.017 0.000 0.289 214 I C 0.925 177.082 176.117 0.067 0.000 1.083 214 I CA -0.285 61.004 61.300 -0.018 0.000 1.372 214 I CB 0.848 38.835 38.000 -0.021 0.000 1.408 214 I HN -0.104 nan 8.210 nan 0.000 0.516 215 V N 9.315 129.274 119.914 0.075 0.000 2.488 215 V HA 0.194 4.304 4.120 -0.017 0.000 0.277 215 V C -1.651 174.509 176.094 0.110 0.000 1.046 215 V CA -1.356 61.003 62.300 0.097 0.000 0.986 215 V CB 0.532 32.381 31.823 0.043 0.000 0.989 215 V HN 0.622 nan 8.190 nan 0.000 0.475 216 P HA 0.284 nan 4.420 nan 0.000 0.274 216 P C -2.654 174.633 177.300 -0.020 0.000 1.256 216 P CA -1.727 61.329 63.100 -0.073 0.000 0.795 216 P CB -0.199 31.342 31.700 -0.265 0.000 1.038 217 P HA 0.031 nan 4.420 nan 0.000 0.269 217 P C -0.321 177.035 177.300 0.094 0.000 1.209 217 P CA 0.202 63.317 63.100 0.024 0.000 0.776 217 P CB 0.071 31.777 31.700 0.010 0.000 0.876 218 D N 0.944 121.403 120.400 0.098 0.000 2.533 218 D HA 0.185 4.814 4.640 -0.017 0.000 0.236 218 D C 1.492 177.878 176.300 0.142 0.000 1.137 218 D CA 1.605 55.677 54.000 0.120 0.000 0.867 218 D CB -0.322 40.536 40.800 0.097 0.000 1.170 218 D HN 0.705 nan 8.370 nan 0.000 0.474 219 G N 3.020 111.916 108.800 0.160 0.000 2.284 219 G HA2 -0.410 3.540 3.960 -0.017 0.000 0.247 219 G HA3 -0.410 3.540 3.960 -0.017 0.000 0.247 219 G C 0.812 175.802 174.900 0.150 0.000 1.012 219 G CA 0.333 45.520 45.100 0.145 0.000 0.618 219 G HN 0.604 nan 8.290 nan 0.000 0.521 220 F N 1.533 121.505 119.950 0.036 0.000 2.069 220 F HA 0.053 4.570 4.527 -0.017 0.000 0.298 220 F C 2.546 178.360 175.800 0.024 0.000 1.113 220 F CA 2.519 60.524 58.000 0.009 0.000 1.214 220 F CB -0.328 38.633 39.000 -0.067 0.000 0.978 220 F HN 0.215 nan 8.300 nan 0.000 0.474 221 L N 0.014 121.302 121.223 0.108 0.000 2.093 221 L HA -0.190 4.140 4.340 -0.017 0.000 0.208 221 L C 2.707 179.444 176.870 -0.222 0.000 1.085 221 L CA 1.539 56.347 54.840 -0.054 0.000 0.755 221 L CB -0.744 41.387 42.059 0.120 0.000 0.904 221 L HN 0.173 nan 8.230 nan 0.000 0.435 222 R N 0.822 121.313 120.500 -0.015 0.000 2.083 222 R HA -0.196 4.134 4.340 -0.017 0.000 0.237 222 R C 2.307 178.560 176.300 -0.078 0.000 1.137 222 R CA 1.604 57.718 56.100 0.024 0.000 0.951 222 R CB -0.041 30.342 30.300 0.139 0.000 0.851 222 R HN 0.260 nan 8.270 nan 0.000 0.434 223 K N -0.377 119.966 120.400 -0.094 0.000 2.057 223 K HA -0.191 4.119 4.320 -0.017 0.000 0.207 223 K C 1.996 178.479 176.600 -0.195 0.000 1.049 223 K CA 1.717 57.927 56.287 -0.129 0.000 0.931 223 K CB -0.344 32.082 32.500 -0.124 0.000 0.714 223 K HN 0.196 nan 8.250 nan 0.000 0.440 224 F N 1.636 121.300 119.950 -0.475 0.000 2.171 224 F HA -0.227 4.290 4.527 -0.017 0.000 0.300 224 F C 2.172 177.783 175.800 -0.315 0.000 1.090 224 F CA 1.387 59.110 58.000 -0.461 0.000 1.293 224 F CB -0.109 38.537 39.000 -0.590 0.000 1.013 224 F HN -0.019 nan 8.300 nan 0.000 0.486 225 A N 0.034 122.664 122.820 -0.317 0.000 1.930 225 A HA -0.171 4.139 4.320 -0.017 0.000 0.217 225 A C 1.922 179.359 177.584 -0.245 0.000 1.175 225 A CA 1.832 53.663 52.037 -0.344 0.000 0.627 225 A CB -0.917 17.843 19.000 -0.402 0.000 0.815 225 A HN 0.434 nan 8.150 nan 0.000 0.443 226 D N 0.367 120.659 120.400 -0.181 0.000 2.092 226 D HA -0.162 4.468 4.640 -0.017 0.000 0.193 226 D C 1.830 178.052 176.300 -0.130 0.000 0.994 226 D CA 1.426 55.355 54.000 -0.119 0.000 0.828 226 D CB -0.471 40.280 40.800 -0.082 0.000 0.963 226 D HN 0.529 nan 8.370 nan 0.000 0.450 227 I N 0.631 121.093 120.570 -0.180 0.000 2.208 227 I HA -0.307 3.853 4.170 -0.017 0.000 0.245 227 I C 2.533 178.589 176.117 -0.101 0.000 1.097 227 I CA 0.758 61.982 61.300 -0.127 0.000 1.363 227 I CB -0.250 37.619 38.000 -0.218 0.000 1.051 227 I HN 0.077 nan 8.210 nan 0.000 0.413 228 C N 0.365 119.475 119.300 -0.317 0.000 2.432 228 C HA -0.154 4.296 4.460 -0.017 0.000 0.277 228 C C 2.923 177.846 174.990 -0.111 0.000 1.249 228 C CA 0.782 59.637 59.018 -0.272 0.000 1.725 228 C CB -1.101 26.399 27.740 -0.400 0.000 2.028 228 C HN 0.417 nan 8.230 nan 0.000 0.477 229 R N 1.235 121.668 120.500 -0.111 0.000 2.092 229 R HA 0.003 4.333 4.340 -0.017 0.000 0.231 229 R C 2.287 178.549 176.300 -0.062 0.000 1.119 229 R CA 1.469 57.526 56.100 -0.073 0.000 0.970 229 R CB -0.865 29.397 30.300 -0.064 0.000 0.864 229 R HN 0.531 nan 8.270 nan 0.000 0.440 230 A N -0.054 122.728 122.820 -0.064 0.000 2.084 230 A HA -0.179 4.131 4.320 -0.017 0.000 0.221 230 A C 1.138 178.588 177.584 -0.225 0.000 1.161 230 A CA 1.536 53.500 52.037 -0.122 0.000 0.653 230 A CB -0.496 18.436 19.000 -0.113 0.000 0.802 230 A HN 0.421 nan 8.150 nan 0.000 0.457 231 H N -2.008 116.998 119.070 -0.106 0.000 2.672 231 H HA 0.281 4.827 4.556 -0.017 0.000 0.277 231 H C 1.408 176.685 175.328 -0.085 0.000 1.074 231 H CA 0.358 56.350 56.048 -0.093 0.000 1.173 231 H CB 0.309 30.007 29.762 -0.107 0.000 1.558 231 H HN 0.619 nan 8.280 nan 0.000 0.539 232 G N 1.970 110.765 108.800 -0.008 0.000 2.176 232 G HA2 -0.277 3.673 3.960 -0.017 0.000 0.252 232 G HA3 -0.277 3.673 3.960 -0.017 0.000 0.252 232 G C 0.032 174.910 174.900 -0.036 0.000 1.024 232 G CA 0.107 45.189 45.100 -0.031 0.000 0.755 232 G HN 0.323 nan 8.290 nan 0.000 0.507 233 I N 0.515 121.059 120.570 -0.045 0.000 2.336 233 I HA 0.393 4.553 4.170 -0.017 0.000 0.292 233 I C 0.885 176.946 176.117 -0.093 0.000 0.991 233 I CA -0.985 60.271 61.300 -0.073 0.000 1.227 233 I CB 1.259 39.197 38.000 -0.102 0.000 1.366 233 I HN -0.010 nan 8.210 nan 0.000 0.466 234 L N 6.874 128.040 121.223 -0.095 0.000 2.410 234 L HA 0.221 4.550 4.340 -0.017 0.000 0.273 234 L C -0.242 176.551 176.870 -0.129 0.000 1.152 234 L CA -0.381 54.395 54.840 -0.105 0.000 0.855 234 L CB 0.578 42.564 42.059 -0.120 0.000 1.129 234 L HN 0.289 nan 8.230 nan 0.000 0.463 235 V N 4.768 124.627 119.914 -0.092 0.000 2.364 235 V HA 0.219 4.328 4.120 -0.017 0.000 0.272 235 V C 0.131 176.176 176.094 -0.081 0.000 1.036 235 V CA -0.506 61.760 62.300 -0.058 0.000 0.880 235 V CB 1.513 33.343 31.823 0.012 0.000 0.991 235 V HN 0.415 nan 8.190 nan 0.000 0.460 236 V N 4.886 124.674 119.914 -0.210 0.000 2.347 236 V HA 0.263 4.372 4.120 -0.017 0.000 0.280 236 V C 0.103 176.151 176.094 -0.078 0.000 1.021 236 V CA -0.450 61.655 62.300 -0.326 0.000 0.847 236 V CB 1.464 32.687 31.823 -1.000 0.000 0.990 236 V HN 0.973 nan 8.190 nan 0.000 0.444 237 C N 5.074 124.419 119.300 0.075 0.000 2.255 237 C HA 0.433 4.882 4.460 -0.017 0.000 0.326 237 C C 0.056 175.191 174.990 0.242 0.000 1.258 237 C CA -0.605 58.559 59.018 0.244 0.000 1.676 237 C CB -0.116 27.816 27.740 0.319 0.000 2.314 237 C HN 0.923 nan 8.230 nan 0.000 0.509 238 D N 3.988 124.578 120.400 0.315 0.000 2.411 238 D HA 0.180 4.810 4.640 -0.017 0.000 0.225 238 D C 0.426 176.922 176.300 0.326 0.000 1.156 238 D CA 0.264 54.470 54.000 0.344 0.000 0.874 238 D CB 0.621 41.717 40.800 0.493 0.000 1.034 238 D HN 0.724 nan 8.370 nan 0.000 0.502 239 E N 2.796 123.170 120.200 0.289 0.000 2.609 239 E HA 0.074 4.413 4.350 -0.017 0.000 0.208 239 E C 1.426 178.169 176.600 0.239 0.000 1.013 239 E CA -0.111 56.451 56.400 0.269 0.000 1.093 239 E CB 1.047 30.924 29.700 0.293 0.000 1.129 239 E HN 0.311 nan 8.360 nan 0.000 0.450 240 V N 1.024 121.085 119.914 0.245 0.000 2.407 240 V HA -0.273 3.836 4.120 -0.017 0.000 0.248 240 V C 2.281 178.496 176.094 0.201 0.000 1.055 240 V CA 2.061 64.496 62.300 0.226 0.000 1.049 240 V CB -0.241 31.729 31.823 0.245 0.000 0.662 240 V HN 0.164 nan 8.190 nan 0.000 0.455 241 K N -0.675 119.843 120.400 0.197 0.000 2.242 241 K HA 0.095 4.405 4.320 -0.017 0.000 0.200 241 K C 1.411 178.103 176.600 0.152 0.000 1.050 241 K CA 1.026 57.418 56.287 0.174 0.000 0.981 241 K CB 0.499 33.097 32.500 0.164 0.000 0.795 241 K HN 0.210 nan 8.250 nan 0.000 0.477 242 V N 0.074 120.081 119.914 0.155 0.000 3.432 242 V HA 0.366 4.475 4.120 -0.017 0.000 0.298 242 V C 0.722 176.896 176.094 0.133 0.000 1.464 242 V CA 0.136 62.515 62.300 0.132 0.000 1.046 242 V CB 0.750 32.651 31.823 0.129 0.000 0.887 242 V HN 0.386 nan 8.190 nan 0.000 0.441 243 G N -0.665 108.229 108.800 0.156 0.000 2.588 243 G HA2 0.497 4.447 3.960 -0.017 0.000 0.281 243 G HA3 0.497 4.447 3.960 -0.017 0.000 0.281 243 G C 0.008 174.966 174.900 0.097 0.000 1.236 243 G CA -0.581 44.614 45.100 0.159 0.000 0.969 243 G HN 0.303 nan 8.290 nan 0.000 0.504 244 L N -1.325 119.929 121.223 0.051 0.000 3.634 244 L HA -0.247 4.083 4.340 -0.017 0.000 0.647 244 L C 1.492 178.346 176.870 -0.026 0.000 1.199 244 L CA 0.305 55.136 54.840 -0.014 0.000 1.027 244 L CB -1.854 40.225 42.059 0.033 0.000 1.511 244 L HN 1.964 nan 8.230 nan 0.000 0.855 245 A N 0.367 123.149 122.820 -0.064 0.000 4.159 245 A HA -0.369 3.940 4.320 -0.017 0.000 0.263 245 A C 1.747 179.330 177.584 -0.002 0.000 0.889 245 A CA 2.095 54.106 52.037 -0.044 0.000 1.227 245 A CB -1.097 17.876 19.000 -0.045 0.000 1.051 245 A HN 0.813 nan 8.150 nan 0.000 0.820 246 R N 1.105 121.616 120.500 0.019 0.000 2.096 246 R HA -0.115 4.214 4.340 -0.017 0.000 0.235 246 R C 2.163 178.488 176.300 0.041 0.000 1.127 246 R CA 2.420 58.540 56.100 0.034 0.000 0.968 246 R CB -0.360 29.971 30.300 0.052 0.000 0.861 246 R HN 1.070 nan 8.270 nan 0.000 0.440 247 S N -1.879 113.857 115.700 0.060 0.000 2.562 247 S HA 0.192 4.652 4.470 -0.017 0.000 0.221 247 S C 1.356 176.036 174.600 0.134 0.000 0.975 247 S CA 0.313 58.549 58.200 0.061 0.000 0.918 247 S CB 0.682 63.922 63.200 0.066 0.000 0.772 247 S HN 0.627 nan 8.310 nan 0.000 0.531 248 G N 0.958 109.829 108.800 0.118 0.000 2.232 248 G HA2 -0.172 3.778 3.960 -0.017 0.000 0.226 248 G HA3 -0.172 3.778 3.960 -0.017 0.000 0.226 248 G C 0.155 175.097 174.900 0.070 0.000 0.996 248 G CA -0.246 44.921 45.100 0.112 0.000 0.626 248 G HN 0.497 nan 8.290 nan 0.000 0.509 249 R N -0.537 120.012 120.500 0.081 0.000 2.902 249 R HA 0.711 5.040 4.340 -0.017 0.000 0.258 249 R C 1.123 177.358 176.300 -0.109 0.000 1.071 249 R CA -0.601 55.442 56.100 -0.097 0.000 1.024 249 R CB 0.731 30.870 30.300 -0.269 0.000 1.184 249 R HN 0.236 nan 8.270 nan 0.000 0.492 250 L N 1.052 122.151 121.223 -0.208 0.000 1.989 250 L HA -0.103 4.227 4.340 -0.017 0.000 0.211 250 L C 0.381 176.999 176.870 -0.421 0.000 1.071 250 L CA 2.003 56.646 54.840 -0.330 0.000 0.749 250 L CB -0.191 41.599 42.059 -0.448 0.000 0.890 250 L HN 0.407 nan 8.230 nan 0.000 0.431 251 H N -2.429 116.507 119.070 -0.223 0.000 2.495 251 H HA 0.171 4.716 4.556 -0.018 0.000 0.348 251 H C 0.624 175.745 175.328 -0.344 0.000 1.113 251 H CA -0.245 55.616 56.048 -0.312 0.000 1.195 251 H CB 1.383 30.729 29.762 -0.692 0.000 1.521 251 H HN 0.128 nan 8.280 nan 0.000 0.509 252 C N 3.639 122.961 119.300 0.036 0.000 2.432 252 C HA -0.154 4.296 4.460 -0.017 0.000 0.280 252 C C 2.550 177.632 174.990 0.153 0.000 1.353 252 C CA 0.638 59.757 59.018 0.168 0.000 1.766 252 C CB -1.735 26.124 27.740 0.197 0.000 1.924 252 C HN 0.768 nan 8.230 nan 0.000 0.509 253 F N 1.376 121.382 119.950 0.093 0.000 2.451 253 F HA 0.043 4.560 4.527 -0.018 0.000 0.299 253 F C 1.827 177.518 175.800 -0.181 0.000 1.101 253 F CA 1.234 59.138 58.000 -0.160 0.000 1.436 253 F CB -1.363 37.333 39.000 -0.506 0.000 1.074 253 F HN 0.236 nan 8.300 nan 0.000 0.553 254 E N -0.018 119.907 120.200 -0.459 0.000 2.204 254 E HA -0.182 4.158 4.350 -0.017 0.000 0.195 254 E C 1.713 178.205 176.600 -0.180 0.000 0.990 254 E CA 1.128 57.340 56.400 -0.313 0.000 0.821 254 E CB -0.418 29.016 29.700 -0.445 0.000 0.750 254 E HN 0.629 nan 8.360 nan 0.000 0.477 255 H N -0.010 119.041 119.070 -0.031 0.000 2.546 255 H HA 0.025 4.571 4.556 -0.017 0.000 0.277 255 H C 1.103 176.492 175.328 0.103 0.000 1.004 255 H CA 0.745 56.815 56.048 0.038 0.000 1.231 255 H CB 0.504 30.298 29.762 0.052 0.000 1.382 255 H HN 0.116 nan 8.280 nan 0.000 0.580 256 E N -0.301 120.050 120.200 0.251 0.000 2.498 256 E HA 0.110 4.449 4.350 -0.017 0.000 0.203 256 E C 1.291 178.110 176.600 0.365 0.000 1.013 256 E CA 0.209 56.821 56.400 0.352 0.000 0.927 256 E CB 0.711 30.742 29.700 0.552 0.000 1.012 256 E HN 0.513 nan 8.360 nan 0.000 0.482 257 G N 2.237 111.172 108.800 0.225 0.000 2.225 257 G HA2 -0.295 3.655 3.960 -0.017 0.000 0.267 257 G HA3 -0.295 3.655 3.960 -0.017 0.000 0.267 257 G C 0.028 175.095 174.900 0.277 0.000 1.024 257 G CA 1.172 46.390 45.100 0.197 0.000 0.784 257 G HN 0.315 nan 8.290 nan 0.000 0.507 258 F N -2.343 117.686 119.950 0.133 0.000 2.643 258 F HA 0.819 5.335 4.527 -0.018 0.000 0.314 258 F C -0.787 175.025 175.800 0.020 0.000 1.096 258 F CA -2.016 56.023 58.000 0.064 0.000 0.953 258 F CB 1.428 40.461 39.000 0.054 0.000 1.345 258 F HN 0.163 nan 8.300 nan 0.000 0.468 259 V N 3.157 122.959 119.914 -0.186 0.000 2.487 259 V HA 0.518 4.627 4.120 -0.017 0.000 0.298 259 V C -2.163 173.753 176.094 -0.298 0.000 1.028 259 V CA -1.691 60.235 62.300 -0.624 0.000 0.860 259 V CB 1.602 33.133 31.823 -0.487 0.000 0.991 259 V HN 0.736 nan 8.190 nan 0.000 0.427 260 P HA 0.271 nan 4.420 nan 0.000 0.274 260 P C -0.083 177.256 177.300 0.065 0.000 1.246 260 P CA -0.235 62.885 63.100 0.034 0.000 0.795 260 P CB 1.348 33.063 31.700 0.026 0.000 1.006 261 D N 0.171 120.625 120.400 0.090 0.000 2.162 261 D HA 0.055 4.685 4.640 -0.017 0.000 0.203 261 D C 0.732 177.121 176.300 0.148 0.000 0.967 261 D CA 1.404 55.484 54.000 0.133 0.000 0.840 261 D CB 0.330 41.148 40.800 0.029 0.000 0.972 261 D HN 0.356 nan 8.370 nan 0.000 0.482 262 I N 0.845 121.420 120.570 0.007 0.000 2.582 262 I HA 0.246 4.406 4.170 -0.017 0.000 0.292 262 I C -1.168 174.896 176.117 -0.087 0.000 1.066 262 I CA -0.952 60.299 61.300 -0.081 0.000 1.053 262 I CB 2.920 40.829 38.000 -0.152 0.000 1.241 262 I HN -0.221 nan 8.210 nan 0.000 0.421 263 L N 7.288 128.426 121.223 -0.141 0.000 2.333 263 L HA 0.608 4.938 4.340 -0.017 0.000 0.280 263 L C -0.895 175.978 176.870 0.006 0.000 1.004 263 L CA -0.451 54.363 54.840 -0.043 0.000 0.820 263 L CB 1.816 43.828 42.059 -0.079 0.000 1.247 263 L HN 0.294 nan 8.230 nan 0.000 0.416 264 V N 5.978 125.952 119.914 0.099 0.000 2.398 264 V HA 0.540 4.649 4.120 -0.017 0.000 0.286 264 V C -0.471 175.738 176.094 0.193 0.000 1.026 264 V CA -0.607 61.781 62.300 0.146 0.000 0.868 264 V CB 1.412 33.348 31.823 0.188 0.000 0.982 264 V HN 0.472 nan 8.190 nan 0.000 0.443 265 L N 3.742 125.080 121.223 0.191 0.000 2.354 265 L HA 1.039 5.369 4.340 -0.017 0.000 0.269 265 L C 0.460 177.456 176.870 0.210 0.000 1.005 265 L CA 0.393 55.355 54.840 0.204 0.000 0.819 265 L CB 1.746 43.921 42.059 0.193 0.000 1.311 265 L HN 0.839 nan 8.230 nan 0.000 0.423 266 G N 0.529 109.449 108.800 0.200 0.000 2.604 266 G HA2 0.333 4.283 3.960 -0.017 0.000 0.242 266 G HA3 0.333 4.283 3.960 -0.017 0.000 0.242 266 G C -0.151 174.852 174.900 0.172 0.000 1.208 266 G CA 0.033 45.249 45.100 0.194 0.000 0.912 266 G HN 0.419 nan 8.290 nan 0.000 0.502 267 K N -1.079 119.423 120.400 0.170 0.000 3.765 267 K HA -0.343 3.967 4.320 -0.017 0.000 0.216 267 K C 2.079 178.756 176.600 0.128 0.000 0.731 267 K CA 2.468 58.848 56.287 0.156 0.000 0.732 267 K CB -1.548 31.055 32.500 0.172 0.000 0.745 267 K HN 0.963 nan 8.250 nan 0.000 0.814 268 G N 1.300 110.169 108.800 0.115 0.000 2.485 268 G HA2 -0.256 3.694 3.960 -0.017 0.000 0.221 268 G HA3 -0.256 3.694 3.960 -0.017 0.000 0.221 268 G C 1.409 176.349 174.900 0.067 0.000 1.115 268 G CA 1.141 46.287 45.100 0.078 0.000 0.751 268 G HN 0.345 nan 8.290 nan 0.000 0.567 269 L N 0.414 121.693 121.223 0.093 0.000 2.064 269 L HA -0.155 4.174 4.340 -0.017 0.000 0.216 269 L C 2.714 179.627 176.870 0.072 0.000 1.077 269 L CA 1.755 56.652 54.840 0.094 0.000 0.766 269 L CB -0.408 41.732 42.059 0.134 0.000 0.890 269 L HN 0.372 nan 8.230 nan 0.000 0.435 270 G N -2.026 106.819 108.800 0.075 0.000 2.985 270 G HA2 0.109 4.059 3.960 -0.017 0.000 0.209 270 G HA3 0.109 4.059 3.960 -0.017 0.000 0.209 270 G C 1.067 175.990 174.900 0.038 0.000 1.165 270 G CA 0.390 45.524 45.100 0.056 0.000 0.776 270 G HN 0.606 nan 8.290 nan 0.000 0.541 271 G N -0.266 108.551 108.800 0.028 0.000 2.422 271 G HA2 0.167 4.117 3.960 -0.017 0.000 0.301 271 G HA3 0.167 4.117 3.960 -0.017 0.000 0.301 271 G C 1.200 176.115 174.900 0.025 0.000 0.981 271 G CA 1.310 46.411 45.100 0.002 0.000 0.994 271 G HN 1.747 nan 8.290 nan 0.000 0.514 272 G N -2.468 106.367 108.800 0.059 0.000 2.316 272 G HA2 -0.106 3.843 3.960 -0.017 0.000 0.203 272 G HA3 -0.106 3.843 3.960 -0.017 0.000 0.203 272 G C 0.256 175.207 174.900 0.084 0.000 0.999 272 G CA 0.099 45.253 45.100 0.090 0.000 0.649 272 G HN 0.853 nan 8.290 nan 0.000 0.489 273 L N 2.180 123.444 121.223 0.067 0.000 2.399 273 L HA 0.530 4.860 4.340 -0.017 0.000 0.265 273 L C -1.816 175.102 176.870 0.080 0.000 1.089 273 L CA -1.738 53.140 54.840 0.063 0.000 0.802 273 L CB 0.498 42.584 42.059 0.046 0.000 1.180 273 L HN 0.020 nan 8.230 nan 0.000 0.454 274 P HA 0.342 nan 4.420 nan 0.000 0.276 274 P C -0.987 176.405 177.300 0.154 0.000 1.253 274 P CA -0.312 62.865 63.100 0.128 0.000 0.766 274 P CB 1.345 33.116 31.700 0.119 0.000 0.845 275 L N 2.917 124.233 121.223 0.154 0.000 2.751 275 L HA 0.428 4.757 4.340 -0.017 0.000 0.261 275 L C -0.809 176.164 176.870 0.171 0.000 0.927 275 L CA 0.037 54.958 54.840 0.136 0.000 0.968 275 L CB 1.625 43.735 42.059 0.084 0.000 1.432 275 L HN 0.555 nan 8.230 nan 0.000 0.439 276 S N 3.295 119.108 115.700 0.188 0.000 2.709 276 S HA 1.076 5.535 4.470 -0.017 0.000 0.302 276 S C -0.694 174.065 174.600 0.266 0.000 1.127 276 S CA -0.173 58.165 58.200 0.230 0.000 0.905 276 S CB 2.131 65.489 63.200 0.263 0.000 1.151 276 S HN 1.635 nan 8.310 nan 0.000 0.510 277 A N 0.288 123.266 122.820 0.262 0.000 2.589 277 A HA 0.704 5.014 4.320 -0.017 0.000 0.296 277 A C -1.521 176.175 177.584 0.187 0.000 1.062 277 A CA -0.690 51.460 52.037 0.188 0.000 0.686 277 A CB 1.442 20.502 19.000 0.100 0.000 1.282 277 A HN 1.139 nan 8.150 nan 0.000 0.404 278 V N 2.600 122.620 119.914 0.176 0.000 2.448 278 V HA 0.457 4.567 4.120 -0.017 0.000 0.295 278 V C -0.426 175.636 176.094 -0.053 0.000 1.025 278 V CA -0.257 62.080 62.300 0.061 0.000 0.859 278 V CB 1.493 33.325 31.823 0.015 0.000 0.988 278 V HN 0.692 nan 8.190 nan 0.000 0.431 279 I N 4.427 124.913 120.570 -0.140 0.000 2.307 279 I HA 0.778 4.937 4.170 -0.017 0.000 0.289 279 I C 0.266 176.274 176.117 -0.182 0.000 1.021 279 I CA -0.183 60.968 61.300 -0.248 0.000 1.224 279 I CB 1.292 38.963 38.000 -0.550 0.000 1.376 279 I HN 0.714 nan 8.210 nan 0.000 0.470 280 A N 7.716 130.480 122.820 -0.094 0.000 2.539 280 A HA 0.825 5.135 4.320 -0.017 0.000 0.296 280 A C -2.858 174.471 177.584 -0.425 0.000 1.073 280 A CA -1.781 50.159 52.037 -0.161 0.000 0.700 280 A CB 1.618 20.518 19.000 -0.166 0.000 1.296 280 A HN 0.354 nan 8.150 nan 0.000 0.405 281 P HA 0.124 nan 4.420 nan 0.000 0.265 281 P C 1.042 178.137 177.300 -0.341 0.000 1.187 281 P CA 0.990 63.670 63.100 -0.700 0.000 0.766 281 P CB 0.718 32.161 31.700 -0.428 0.000 0.820 282 A N 4.409 127.082 122.820 -0.246 0.000 1.958 282 A HA -0.282 4.028 4.320 -0.017 0.000 0.221 282 A C 1.871 179.380 177.584 -0.125 0.000 1.178 282 A CA 2.276 54.232 52.037 -0.135 0.000 0.642 282 A CB -1.174 17.776 19.000 -0.084 0.000 0.816 282 A HN 0.732 nan 8.150 nan 0.000 0.453 283 E N -0.387 119.731 120.200 -0.136 0.000 2.153 283 E HA -0.144 4.195 4.350 -0.017 0.000 0.194 283 E C 1.655 178.172 176.600 -0.138 0.000 0.988 283 E CA 1.223 57.551 56.400 -0.121 0.000 0.811 283 E CB -0.342 29.291 29.700 -0.111 0.000 0.746 283 E HN 0.543 nan 8.360 nan 0.000 0.466 284 I N 1.065 121.539 120.570 -0.160 0.000 2.286 284 I HA -0.130 4.029 4.170 -0.017 0.000 0.245 284 I C 2.338 178.358 176.117 -0.163 0.000 1.104 284 I CA 1.041 62.239 61.300 -0.170 0.000 1.397 284 I CB -0.685 37.208 38.000 -0.178 0.000 1.072 284 I HN 0.231 nan 8.210 nan 0.000 0.417 285 L N 0.070 121.213 121.223 -0.132 0.000 2.375 285 L HA -0.039 4.290 4.340 -0.017 0.000 0.215 285 L C 1.117 177.952 176.870 -0.059 0.000 1.108 285 L CA 0.648 55.440 54.840 -0.081 0.000 0.830 285 L CB -0.259 41.774 42.059 -0.044 0.000 0.959 285 L HN 0.132 nan 8.230 nan 0.000 0.457 286 D N -0.948 119.405 120.400 -0.080 0.000 2.349 286 D HA -0.014 4.615 4.640 -0.017 0.000 0.214 286 D C 1.973 178.218 176.300 -0.092 0.000 1.063 286 D CA 0.288 54.250 54.000 -0.064 0.000 0.847 286 D CB 0.068 40.836 40.800 -0.052 0.000 0.933 286 D HN 0.394 nan 8.370 nan 0.000 0.513 287 C N -0.032 119.183 119.300 -0.142 0.000 2.419 287 C HA 0.496 4.946 4.460 -0.017 0.000 0.281 287 C C 1.177 176.047 174.990 -0.200 0.000 1.336 287 C CA 0.035 58.945 59.018 -0.179 0.000 1.770 287 C CB -0.851 26.747 27.740 -0.237 0.000 1.929 287 C HN 0.194 nan 8.230 nan 0.000 0.509 288 A N 0.354 123.048 122.820 -0.209 0.000 2.609 288 A HA 0.730 5.039 4.320 -0.017 0.000 0.291 288 A C -0.379 177.191 177.584 -0.023 0.000 1.096 288 A CA 0.297 52.242 52.037 -0.153 0.000 0.684 288 A CB 0.713 19.523 19.000 -0.317 0.000 1.282 288 A HN 1.029 nan 8.150 nan 0.000 0.412 289 S N -0.206 115.525 115.700 0.053 0.000 2.689 289 S HA 0.734 5.193 4.470 -0.017 0.000 0.306 289 S C 0.592 175.292 174.600 0.166 0.000 1.104 289 S CA 0.266 58.529 58.200 0.105 0.000 0.973 289 S CB 1.353 64.593 63.200 0.067 0.000 1.121 289 S HN 2.618 nan 8.310 nan 0.000 0.523 290 A N -0.163 122.756 122.820 0.164 0.000 2.704 290 A HA -0.201 4.109 4.320 -0.017 0.000 0.299 290 A C 0.366 178.073 177.584 0.205 0.000 1.507 290 A CA 1.362 53.493 52.037 0.156 0.000 0.776 290 A CB -2.385 16.677 19.000 0.104 0.000 1.027 290 A HN 1.355 nan 8.150 nan 0.000 0.475 291 F N -0.901 119.102 119.950 0.088 0.000 2.399 291 F HA 0.541 5.058 4.527 -0.016 0.000 0.282 291 F C 1.191 177.056 175.800 0.109 0.000 1.027 291 F CA 1.073 59.117 58.000 0.073 0.000 1.333 291 F CB 0.287 39.314 39.000 0.045 0.000 1.132 291 F HN 0.732 nan 8.300 nan 0.000 0.590 292 A N 2.150 125.106 122.820 0.228 0.000 2.466 292 A HA 0.711 5.021 4.320 -0.017 0.000 0.291 292 A C -1.021 176.864 177.584 0.503 0.000 1.234 292 A CA -0.394 51.778 52.037 0.225 0.000 0.752 292 A CB 0.074 19.201 19.000 0.211 0.000 1.153 292 A HN 0.386 nan 8.150 nan 0.000 0.458 293 M N 0.795 120.600 119.600 0.342 0.000 2.426 293 M HA 0.679 5.149 4.480 -0.017 0.000 0.289 293 M C -1.561 174.760 176.300 0.035 0.000 1.168 293 M CA -0.502 54.972 55.300 0.290 0.000 0.933 293 M CB 1.651 34.362 32.600 0.185 0.000 1.750 293 M HN 0.394 nan 8.290 nan 0.000 0.494 294 Q N 0.259 119.863 119.800 -0.326 0.000 2.379 294 Q HA 0.458 4.787 4.340 -0.017 0.000 0.278 294 Q C -0.038 175.745 176.000 -0.361 0.000 1.068 294 Q CA -0.829 54.709 55.803 -0.441 0.000 0.816 294 Q CB 2.945 31.296 28.738 -0.644 0.000 1.387 294 Q HN 0.863 nan 8.270 nan 0.000 0.413 295 T N 0.893 115.364 114.554 -0.139 0.000 2.699 295 T HA -0.098 4.242 4.350 -0.017 0.000 0.268 295 T C 1.177 175.861 174.700 -0.028 0.000 1.036 295 T CA 1.155 63.220 62.100 -0.057 0.000 1.147 295 T CB 0.069 68.923 68.868 -0.023 0.000 0.862 295 T HN 0.332 nan 8.240 nan 0.000 0.446 296 L N 0.513 121.752 121.223 0.026 0.000 2.628 296 L HA 0.216 4.546 4.340 -0.017 0.000 0.229 296 L C 0.522 177.475 176.870 0.138 0.000 1.137 296 L CA 0.381 55.295 54.840 0.123 0.000 0.909 296 L CB -1.215 40.958 42.059 0.190 0.000 1.137 296 L HN 0.451 nan 8.230 nan 0.000 0.470 297 H N -0.147 118.843 119.070 -0.132 0.000 3.064 297 H HA 0.106 4.652 4.556 -0.017 0.000 0.329 297 H C 1.311 176.520 175.328 -0.198 0.000 1.020 297 H CA 0.430 56.287 56.048 -0.318 0.000 1.402 297 H CB 0.562 30.086 29.762 -0.397 0.000 1.379 297 H HN 0.404 nan 8.280 nan 0.000 0.594 298 G N 2.983 111.706 108.800 -0.128 0.000 2.168 298 G HA2 -0.373 3.576 3.960 -0.017 0.000 0.257 298 G HA3 -0.373 3.576 3.960 -0.017 0.000 0.257 298 G C 0.124 174.906 174.900 -0.197 0.000 0.997 298 G CA 0.487 45.429 45.100 -0.264 0.000 0.708 298 G HN 0.938 nan 8.290 nan 0.000 0.520 299 N N 0.300 118.936 118.700 -0.106 0.000 2.454 299 N HA 0.381 5.110 4.740 -0.017 0.000 0.254 299 N C -0.518 174.933 175.510 -0.098 0.000 1.228 299 N CA -0.720 52.292 53.050 -0.063 0.000 0.900 299 N CB 0.992 39.480 38.487 0.001 0.000 1.089 299 N HN 0.129 nan 8.380 nan 0.000 0.449 300 P HA -0.096 nan 4.420 nan 0.000 0.223 300 P C 1.014 178.277 177.300 -0.061 0.000 1.151 300 P CA 1.065 64.120 63.100 -0.076 0.000 0.787 300 P CB 0.152 31.823 31.700 -0.047 0.000 0.788 301 I N -0.474 120.071 120.570 -0.041 0.000 2.333 301 I HA -0.142 4.017 4.170 -0.017 0.000 0.246 301 I C 2.423 178.523 176.117 -0.028 0.000 1.106 301 I CA 1.113 62.398 61.300 -0.025 0.000 1.411 301 I CB -0.863 37.132 38.000 -0.009 0.000 1.082 301 I HN -0.079 nan 8.210 nan 0.000 0.420 302 S N 1.001 116.680 115.700 -0.034 0.000 2.368 302 S HA -0.141 4.319 4.470 -0.017 0.000 0.225 302 S C 2.293 176.841 174.600 -0.088 0.000 1.030 302 S CA 1.378 59.555 58.200 -0.038 0.000 0.999 302 S CB -0.325 62.864 63.200 -0.019 0.000 0.844 302 S HN 0.524 nan 8.310 nan 0.000 0.459 303 A N 1.769 124.495 122.820 -0.157 0.000 1.865 303 A HA 0.031 4.341 4.320 -0.017 0.000 0.217 303 A C 2.393 179.913 177.584 -0.108 0.000 1.191 303 A CA 1.868 53.776 52.037 -0.214 0.000 0.623 303 A CB -1.281 17.552 19.000 -0.279 0.000 0.826 303 A HN 0.526 nan 8.150 nan 0.000 0.444 304 A N -0.186 122.591 122.820 -0.071 0.000 1.908 304 A HA 0.088 4.397 4.320 -0.017 0.000 0.218 304 A C 2.515 180.086 177.584 -0.022 0.000 1.181 304 A CA 2.377 54.392 52.037 -0.036 0.000 0.627 304 A CB -1.091 17.894 19.000 -0.024 0.000 0.818 304 A HN 1.172 nan 8.150 nan 0.000 0.445 305 A N -0.577 122.231 122.820 -0.020 0.000 1.933 305 A HA 0.099 4.409 4.320 -0.017 0.000 0.218 305 A C 2.403 179.982 177.584 -0.009 0.000 1.175 305 A CA 1.975 54.007 52.037 -0.008 0.000 0.628 305 A CB -1.359 17.643 19.000 0.003 0.000 0.814 305 A HN 0.755 nan 8.150 nan 0.000 0.444 306 G N -0.381 108.411 108.800 -0.013 0.000 2.418 306 G HA2 -0.162 3.787 3.960 -0.017 0.000 0.217 306 G HA3 -0.162 3.787 3.960 -0.017 0.000 0.217 306 G C 1.578 176.486 174.900 0.013 0.000 1.158 306 G CA 0.967 46.072 45.100 0.009 0.000 0.771 306 G HN 0.422 nan 8.290 nan 0.000 0.545 307 L N 0.558 121.782 121.223 0.001 0.000 2.046 307 L HA -0.070 4.259 4.340 -0.017 0.000 0.208 307 L C 3.406 180.277 176.870 0.001 0.000 1.077 307 L CA 1.122 55.967 54.840 0.009 0.000 0.747 307 L CB -0.281 41.780 42.059 0.003 0.000 0.896 307 L HN 0.321 nan 8.230 nan 0.000 0.432 308 A N -0.806 122.008 122.820 -0.009 0.000 1.933 308 A HA -0.170 4.139 4.320 -0.017 0.000 0.218 308 A C 2.269 179.822 177.584 -0.052 0.000 1.175 308 A CA 1.811 53.836 52.037 -0.021 0.000 0.628 308 A CB -0.799 18.192 19.000 -0.016 0.000 0.814 308 A HN 0.238 nan 8.150 nan 0.000 0.444 309 V N 0.039 119.924 119.914 -0.048 0.000 2.295 309 V HA -0.251 3.858 4.120 -0.017 0.000 0.246 309 V C 2.562 178.631 176.094 -0.042 0.000 1.049 309 V CA 1.997 64.259 62.300 -0.062 0.000 1.024 309 V CB -0.678 31.125 31.823 -0.032 0.000 0.648 309 V HN 0.580 nan 8.190 nan 0.000 0.447 310 L N -0.557 120.659 121.223 -0.010 0.000 2.093 310 L HA -0.170 4.159 4.340 -0.017 0.000 0.208 310 L C 2.543 179.409 176.870 -0.007 0.000 1.085 310 L CA 1.537 56.377 54.840 0.001 0.000 0.755 310 L CB -0.568 41.509 42.059 0.030 0.000 0.904 310 L HN 0.389 nan 8.230 nan 0.000 0.435 311 E N -0.431 119.765 120.200 -0.007 0.000 2.077 311 E HA -0.175 4.164 4.350 -0.017 0.000 0.193 311 E C 2.094 178.686 176.600 -0.013 0.000 0.989 311 E CA 1.806 58.204 56.400 -0.004 0.000 0.800 311 E CB -0.054 29.648 29.700 0.003 0.000 0.746 311 E HN 0.413 nan 8.360 nan 0.000 0.452 312 T N 1.246 115.777 114.554 -0.038 0.000 2.777 312 T HA -0.108 4.231 4.350 -0.017 0.000 0.266 312 T C 1.949 176.625 174.700 -0.040 0.000 1.040 312 T CA 0.753 62.823 62.100 -0.051 0.000 1.141 312 T CB -0.182 68.590 68.868 -0.161 0.000 0.868 312 T HN 0.104 nan 8.240 nan 0.000 0.444 313 I N 1.180 121.721 120.570 -0.048 0.000 2.151 313 I HA -0.241 3.919 4.170 -0.017 0.000 0.243 313 I C 2.506 178.606 176.117 -0.029 0.000 1.080 313 I CA 1.505 62.780 61.300 -0.041 0.000 1.339 313 I CB -0.301 37.671 38.000 -0.047 0.000 1.039 313 I HN 0.180 nan 8.210 nan 0.000 0.409 314 D N 0.333 120.720 120.400 -0.022 0.000 2.091 314 D HA -0.188 4.441 4.640 -0.017 0.000 0.199 314 D C 2.259 178.555 176.300 -0.007 0.000 0.980 314 D CA 1.169 55.160 54.000 -0.015 0.000 0.831 314 D CB -0.067 40.728 40.800 -0.008 0.000 0.987 314 D HN 0.121 nan 8.370 nan 0.000 0.460 315 R N 0.250 120.750 120.500 -0.000 0.000 2.073 315 R HA -0.095 4.234 4.340 -0.017 0.000 0.234 315 R C 0.392 176.699 176.300 0.012 0.000 1.134 315 R CA 1.682 57.787 56.100 0.009 0.000 0.952 315 R CB -0.062 30.249 30.300 0.018 0.000 0.850 315 R HN 0.036 nan 8.270 nan 0.000 0.433 316 D N 0.950 121.359 120.400 0.015 0.000 2.460 316 D HA 0.020 4.649 4.640 -0.017 0.000 0.229 316 D C -0.507 175.797 176.300 0.007 0.000 1.170 316 D CA 0.148 54.159 54.000 0.020 0.000 0.827 316 D CB -0.093 40.733 40.800 0.044 0.000 0.973 316 D HN 0.245 nan 8.370 nan 0.000 0.496 317 D N 0.874 121.273 120.400 -0.002 0.000 2.779 317 D HA -0.219 4.410 4.640 -0.017 0.000 0.223 317 D C 1.212 177.505 176.300 -0.012 0.000 1.227 317 D CA 0.161 54.154 54.000 -0.010 0.000 0.653 317 D CB -0.809 39.986 40.800 -0.009 0.000 0.973 317 D HN 0.325 nan 8.370 nan 0.000 0.402 318 L N 0.102 121.314 121.223 -0.017 0.000 2.141 318 L HA -0.080 4.249 4.340 -0.017 0.000 0.209 318 L C -0.486 176.373 176.870 -0.018 0.000 1.094 318 L CA 0.953 55.782 54.840 -0.017 0.000 0.763 318 L CB -1.024 41.020 42.059 -0.025 0.000 0.908 318 L HN 0.271 nan 8.230 nan 0.000 0.437 319 P HA -0.143 nan 4.420 nan 0.000 0.216 319 P C 1.490 178.784 177.300 -0.009 0.000 1.153 319 P CA 1.630 64.717 63.100 -0.022 0.000 0.848 319 P CB 0.030 31.703 31.700 -0.045 0.000 0.787 320 A N -0.602 122.210 122.820 -0.014 0.000 1.933 320 A HA -0.174 4.135 4.320 -0.017 0.000 0.218 320 A C 2.188 179.769 177.584 -0.004 0.000 1.175 320 A CA 1.722 53.755 52.037 -0.007 0.000 0.628 320 A CB -1.422 17.572 19.000 -0.010 0.000 0.814 320 A HN 0.050 nan 8.150 nan 0.000 0.444 321 M N -0.536 119.060 119.600 -0.006 0.000 2.117 321 M HA -0.160 4.310 4.480 -0.017 0.000 0.262 321 M C 2.550 178.846 176.300 -0.008 0.000 1.065 321 M CA 1.598 56.894 55.300 -0.006 0.000 1.114 321 M CB -1.013 31.584 32.600 -0.005 0.000 1.361 321 M HN 0.510 nan 8.290 nan 0.000 0.408 322 A N 0.016 122.833 122.820 -0.004 0.000 1.902 322 A HA -0.195 4.115 4.320 -0.017 0.000 0.217 322 A C 2.017 179.603 177.584 0.003 0.000 1.181 322 A CA 2.037 54.074 52.037 -0.001 0.000 0.623 322 A CB -0.624 18.380 19.000 0.007 0.000 0.818 322 A HN 0.461 nan 8.150 nan 0.000 0.443 323 E N 0.001 120.208 120.200 0.012 0.000 2.031 323 E HA -0.178 4.161 4.350 -0.017 0.000 0.193 323 E C 2.184 178.786 176.600 0.004 0.000 0.994 323 E CA 1.578 57.989 56.400 0.019 0.000 0.800 323 E CB -0.226 29.492 29.700 0.030 0.000 0.752 323 E HN 0.546 nan 8.360 nan 0.000 0.447 324 R N 0.038 120.537 120.500 -0.002 0.000 2.082 324 R HA -0.112 4.217 4.340 -0.017 0.000 0.234 324 R C 2.403 178.688 176.300 -0.025 0.000 1.136 324 R CA 2.165 58.259 56.100 -0.010 0.000 0.935 324 R CB -0.154 30.141 30.300 -0.010 0.000 0.842 324 R HN 0.078 nan 8.270 nan 0.000 0.430 325 K N -0.854 119.527 120.400 -0.032 0.000 2.211 325 K HA -0.060 4.250 4.320 -0.017 0.000 0.203 325 K C 2.013 178.576 176.600 -0.062 0.000 1.050 325 K CA 1.107 57.361 56.287 -0.056 0.000 0.945 325 K CB -0.123 32.345 32.500 -0.053 0.000 0.732 325 K HN 0.327 nan 8.250 nan 0.000 0.451 326 G N 1.348 110.124 108.800 -0.039 0.000 2.433 326 G HA2 -0.256 3.693 3.960 -0.017 0.000 0.216 326 G HA3 -0.256 3.693 3.960 -0.017 0.000 0.216 326 G C 1.484 176.356 174.900 -0.046 0.000 1.186 326 G CA 0.474 45.551 45.100 -0.038 0.000 0.779 326 G HN 0.184 nan 8.290 nan 0.000 0.543 327 R N -0.542 119.939 120.500 -0.031 0.000 2.081 327 R HA -0.025 4.305 4.340 -0.017 0.000 0.235 327 R C 2.543 178.820 176.300 -0.038 0.000 1.131 327 R CA 1.272 57.356 56.100 -0.027 0.000 0.960 327 R CB -0.431 29.863 30.300 -0.011 0.000 0.856 327 R HN 0.402 nan 8.270 nan 0.000 0.436 328 L N 0.816 122.009 121.223 -0.049 0.000 2.083 328 L HA -0.141 4.189 4.340 -0.017 0.000 0.209 328 L C 2.002 178.814 176.870 -0.096 0.000 1.083 328 L CA 1.487 56.290 54.840 -0.061 0.000 0.752 328 L CB -0.401 41.606 42.059 -0.087 0.000 0.899 328 L HN 0.136 nan 8.230 nan 0.000 0.433 329 L N -0.283 120.866 121.223 -0.124 0.000 2.027 329 L HA -0.119 4.210 4.340 -0.017 0.000 0.206 329 L C 2.650 179.421 176.870 -0.165 0.000 1.074 329 L CA 1.659 56.394 54.840 -0.174 0.000 0.745 329 L CB -0.568 41.370 42.059 -0.201 0.000 0.898 329 L HN 0.213 nan 8.230 nan 0.000 0.433 330 R N -0.430 120.001 120.500 -0.116 0.000 2.148 330 R HA -0.103 4.226 4.340 -0.017 0.000 0.227 330 R C 1.836 178.099 176.300 -0.061 0.000 1.103 330 R CA 1.148 57.195 56.100 -0.087 0.000 0.983 330 R CB -0.454 29.816 30.300 -0.050 0.000 0.874 330 R HN 0.439 nan 8.270 nan 0.000 0.451 331 D N 0.047 120.418 120.400 -0.048 0.000 2.117 331 D HA -0.095 4.535 4.640 -0.017 0.000 0.197 331 D C 1.946 178.230 176.300 -0.026 0.000 0.987 331 D CA 1.535 55.519 54.000 -0.027 0.000 0.829 331 D CB -0.484 40.309 40.800 -0.012 0.000 0.961 331 D HN 0.343 nan 8.370 nan 0.000 0.460 332 G N 0.747 109.527 108.800 -0.034 0.000 2.422 332 G HA2 -0.198 3.752 3.960 -0.017 0.000 0.218 332 G HA3 -0.198 3.752 3.960 -0.017 0.000 0.218 332 G C 1.763 176.639 174.900 -0.041 0.000 1.146 332 G CA 0.346 45.431 45.100 -0.025 0.000 0.769 332 G HN 0.266 nan 8.290 nan 0.000 0.547 333 L N 0.695 121.873 121.223 -0.075 0.000 2.217 333 L HA -0.009 4.321 4.340 -0.017 0.000 0.211 333 L C 3.045 179.889 176.870 -0.043 0.000 1.107 333 L CA 0.813 55.613 54.840 -0.066 0.000 0.783 333 L CB -0.235 41.768 42.059 -0.094 0.000 0.919 333 L HN 0.136 nan 8.230 nan 0.000 0.442 334 S N -0.462 115.215 115.700 -0.038 0.000 2.402 334 S HA -0.167 4.293 4.470 -0.017 0.000 0.229 334 S C 1.865 176.446 174.600 -0.031 0.000 1.021 334 S CA 1.034 59.216 58.200 -0.030 0.000 0.974 334 S CB -0.058 63.129 63.200 -0.023 0.000 0.800 334 S HN 0.328 nan 8.310 nan 0.000 0.484 335 E N 1.153 121.337 120.200 -0.026 0.000 2.107 335 E HA 0.019 4.358 4.350 -0.017 0.000 0.191 335 E C 1.741 178.325 176.600 -0.027 0.000 0.982 335 E CA 0.529 56.915 56.400 -0.024 0.000 0.809 335 E CB -0.288 29.404 29.700 -0.013 0.000 0.756 335 E HN 0.242 nan 8.360 nan 0.000 0.459 336 L N 0.121 121.334 121.223 -0.017 0.000 2.083 336 L HA -0.091 4.238 4.340 -0.017 0.000 0.209 336 L C 2.183 179.022 176.870 -0.052 0.000 1.083 336 L CA 1.778 56.622 54.840 0.006 0.000 0.752 336 L CB -0.917 41.126 42.059 -0.027 0.000 0.899 336 L HN 0.156 nan 8.230 nan 0.000 0.433 337 A N -1.147 121.627 122.820 -0.076 0.000 2.019 337 A HA -0.220 4.089 4.320 -0.017 0.000 0.219 337 A C 2.343 179.882 177.584 -0.075 0.000 1.164 337 A CA 1.518 53.507 52.037 -0.080 0.000 0.644 337 A CB -0.414 18.554 19.000 -0.053 0.000 0.805 337 A HN 0.352 nan 8.150 nan 0.000 0.449 338 K N -0.729 119.628 120.400 -0.073 0.000 2.288 338 K HA -0.035 4.275 4.320 -0.017 0.000 0.201 338 K C 1.844 178.369 176.600 -0.125 0.000 1.048 338 K CA 1.100 57.341 56.287 -0.077 0.000 0.956 338 K CB 0.009 32.473 32.500 -0.059 0.000 0.746 338 K HN 0.506 nan 8.250 nan 0.000 0.461 339 R N -1.080 119.301 120.500 -0.198 0.000 2.307 339 R HA 0.134 4.464 4.340 -0.017 0.000 0.200 339 R C 0.002 175.938 176.300 -0.607 0.000 0.893 339 R CA 0.122 55.992 56.100 -0.384 0.000 1.042 339 R CB 0.553 30.586 30.300 -0.444 0.000 1.059 339 R HN 0.113 nan 8.270 nan 0.000 0.530 340 H N 0.829 119.793 119.070 -0.178 0.000 2.887 340 H HA 0.202 4.748 4.556 -0.017 0.000 0.300 340 H C -2.122 173.100 175.328 -0.177 0.000 1.038 340 H CA -2.106 53.804 56.048 -0.229 0.000 1.352 340 H CB 2.099 31.537 29.762 -0.540 0.000 1.473 340 H HN -0.153 nan 8.280 nan 0.000 0.503 341 P HA -0.070 nan 4.420 nan 0.000 0.222 341 P C 1.716 179.033 177.300 0.028 0.000 1.147 341 P CA 0.493 63.596 63.100 0.004 0.000 0.790 341 P CB 0.518 32.226 31.700 0.013 0.000 0.780 342 L N -0.968 120.287 121.223 0.054 0.000 2.043 342 L HA -0.146 4.183 4.340 -0.017 0.000 0.212 342 L C 1.176 178.092 176.870 0.076 0.000 1.075 342 L CA 0.879 55.776 54.840 0.096 0.000 0.752 342 L CB -0.841 41.342 42.059 0.206 0.000 0.891 342 L HN -0.045 nan 8.230 nan 0.000 0.432 343 I N 0.238 120.811 120.570 0.004 0.000 2.664 343 I HA -0.074 4.085 4.170 -0.017 0.000 0.284 343 I C 1.372 177.501 176.117 0.020 0.000 1.154 343 I CA 0.315 61.616 61.300 0.002 0.000 1.402 343 I CB 0.865 38.817 38.000 -0.080 0.000 1.395 343 I HN 0.054 nan 8.210 nan 0.000 0.545 344 G N 4.278 113.097 108.800 0.031 0.000 2.720 344 G HA2 0.023 3.972 3.960 -0.017 0.000 0.204 344 G HA3 0.023 3.972 3.960 -0.017 0.000 0.204 344 G C -0.165 174.695 174.900 -0.066 0.000 1.113 344 G CA 0.203 45.344 45.100 0.068 0.000 0.805 344 G HN 0.553 nan 8.290 nan 0.000 0.536 345 D N -0.497 119.753 120.400 -0.251 0.000 2.970 345 D HA 0.476 5.105 4.640 -0.017 0.000 0.230 345 D C -1.225 174.960 176.300 -0.193 0.000 1.276 345 D CA -0.512 53.261 54.000 -0.379 0.000 0.910 345 D CB 1.837 42.017 40.800 -1.033 0.000 1.590 345 D HN -0.035 nan 8.370 nan 0.000 0.551 346 I N 3.986 124.493 120.570 -0.104 0.000 2.354 346 I HA 0.530 4.690 4.170 -0.017 0.000 0.292 346 I C 0.099 176.192 176.117 -0.040 0.000 0.989 346 I CA -0.516 60.762 61.300 -0.037 0.000 1.188 346 I CB 1.023 39.014 38.000 -0.015 0.000 1.342 346 I HN 0.313 nan 8.210 nan 0.000 0.457 347 R N 4.453 124.944 120.500 -0.015 0.000 2.774 347 R HA 0.978 5.307 4.340 -0.017 0.000 0.272 347 R C -0.638 175.671 176.300 0.015 0.000 1.000 347 R CA -1.110 54.983 56.100 -0.012 0.000 0.906 347 R CB 2.214 32.494 30.300 -0.033 0.000 1.227 347 R HN 0.744 nan 8.270 nan 0.000 0.468 348 G N 0.691 109.494 108.800 0.005 0.000 2.368 348 G HA2 0.192 4.141 3.960 -0.017 0.000 0.302 348 G HA3 0.192 4.141 3.960 -0.017 0.000 0.302 348 G C -1.747 173.136 174.900 -0.027 0.000 1.329 348 G CA -1.190 43.913 45.100 0.004 0.000 0.935 348 G HN 0.543 nan 8.290 nan 0.000 0.590 349 R N -0.271 120.199 120.500 -0.049 0.000 2.628 349 R HA 0.650 4.979 4.340 -0.017 0.000 0.288 349 R C 0.812 177.083 176.300 -0.048 0.000 0.980 349 R CA 0.100 56.138 56.100 -0.103 0.000 0.891 349 R CB 1.733 31.862 30.300 -0.285 0.000 1.188 349 R HN 2.242 nan 8.270 nan 0.000 0.450 350 G N 1.910 110.697 108.800 -0.021 0.000 2.583 350 G HA2 -0.338 3.611 3.960 -0.017 0.000 0.292 350 G HA3 -0.338 3.611 3.960 -0.017 0.000 0.292 350 G C 0.221 175.125 174.900 0.007 0.000 1.203 350 G CA -0.035 45.069 45.100 0.005 0.000 0.987 350 G HN 0.510 nan 8.290 nan 0.000 0.554 351 L N 1.809 123.043 121.223 0.017 0.000 2.851 351 L HA 0.549 4.879 4.340 -0.017 0.000 0.237 351 L C 1.205 178.109 176.870 0.057 0.000 1.257 351 L CA 0.479 55.335 54.840 0.027 0.000 1.061 351 L CB -0.178 41.891 42.059 0.018 0.000 1.372 351 L HN 0.769 nan 8.230 nan 0.000 0.493 352 A N 0.192 123.047 122.820 0.057 0.000 2.431 352 A HA 0.591 4.901 4.320 -0.017 0.000 0.318 352 A C -0.548 177.088 177.584 0.086 0.000 1.330 352 A CA -0.382 51.702 52.037 0.078 0.000 0.804 352 A CB 0.215 19.253 19.000 0.063 0.000 1.135 352 A HN 0.306 nan 8.150 nan 0.000 0.483 353 C N 0.935 120.326 119.300 0.151 0.000 2.707 353 C HA 0.948 5.397 4.460 -0.017 0.000 0.313 353 C C 0.771 175.908 174.990 0.244 0.000 1.209 353 C CA -0.611 58.518 59.018 0.185 0.000 1.635 353 C CB 1.596 29.452 27.740 0.194 0.000 2.206 353 C HN 1.019 nan 8.230 nan 0.000 0.485 354 G N 1.104 110.005 108.800 0.169 0.000 2.482 354 G HA2 0.717 4.667 3.960 -0.017 0.000 0.317 354 G HA3 0.717 4.667 3.960 -0.017 0.000 0.317 354 G C -1.321 173.666 174.900 0.145 0.000 1.241 354 G CA -0.460 44.705 45.100 0.108 0.000 0.967 354 G HN 0.758 nan 8.290 nan 0.000 0.482 355 M N 1.953 121.630 119.600 0.128 0.000 2.035 355 M HA 0.388 4.858 4.480 -0.017 0.000 0.286 355 M C -0.588 175.742 176.300 0.051 0.000 0.907 355 M CA -0.564 54.817 55.300 0.136 0.000 0.935 355 M CB 1.492 34.287 32.600 0.324 0.000 1.557 355 M HN 0.567 nan 8.290 nan 0.000 0.426 356 E N 4.501 124.683 120.200 -0.030 0.000 2.290 356 E HA 0.367 4.706 4.350 -0.017 0.000 0.277 356 E C -1.539 175.077 176.600 0.027 0.000 1.035 356 E CA -0.273 56.107 56.400 -0.032 0.000 0.873 356 E CB 0.838 30.459 29.700 -0.133 0.000 1.029 356 E HN 0.716 nan 8.360 nan 0.000 0.419 357 L N 5.713 126.975 121.223 0.065 0.000 2.296 357 L HA 0.499 4.828 4.340 -0.017 0.000 0.286 357 L C -0.399 176.525 176.870 0.090 0.000 1.023 357 L CA -1.060 53.839 54.840 0.098 0.000 0.812 357 L CB 1.126 43.257 42.059 0.120 0.000 1.223 357 L HN 0.419 nan 8.230 nan 0.000 0.421 358 V N -1.115 118.860 119.914 0.103 0.000 3.001 358 V HA 0.397 4.507 4.120 -0.017 0.000 0.314 358 V C 0.303 176.444 176.094 0.078 0.000 1.099 358 V CA -0.705 61.654 62.300 0.099 0.000 0.989 358 V CB 1.693 33.601 31.823 0.141 0.000 1.040 358 V HN 0.902 nan 8.190 nan 0.000 0.434 359 C N 0.638 119.973 119.300 0.060 0.000 2.533 359 C HA 0.316 4.765 4.460 -0.017 0.000 0.272 359 C C 0.690 175.705 174.990 0.042 0.000 1.371 359 C CA 0.822 59.869 59.018 0.048 0.000 1.758 359 C CB -1.136 26.625 27.740 0.035 0.000 1.972 359 C HN 1.007 nan 8.230 nan 0.000 0.522 360 D N -0.894 119.532 120.400 0.044 0.000 2.927 360 D HA 0.178 4.808 4.640 -0.017 0.000 0.219 360 D C 0.101 176.429 176.300 0.045 0.000 1.248 360 D CA -0.425 53.597 54.000 0.036 0.000 0.861 360 D CB 1.096 41.909 40.800 0.021 0.000 1.677 360 D HN 0.078 nan 8.370 nan 0.000 0.511 361 R N 1.051 121.580 120.500 0.049 0.000 2.235 361 R HA -0.051 4.279 4.340 -0.017 0.000 0.213 361 R C 1.493 177.815 176.300 0.036 0.000 1.059 361 R CA 0.844 56.985 56.100 0.068 0.000 0.997 361 R CB 0.349 30.689 30.300 0.066 0.000 0.884 361 R HN 0.395 nan 8.270 nan 0.000 0.462 362 Q N -0.268 119.539 119.800 0.011 0.000 2.226 362 Q HA 0.003 4.333 4.340 -0.017 0.000 0.199 362 Q C 2.190 178.170 176.000 -0.035 0.000 0.945 362 Q CA 1.623 57.418 55.803 -0.013 0.000 0.861 362 Q CB -0.152 28.582 28.738 -0.007 0.000 0.953 362 Q HN 0.278 nan 8.270 nan 0.000 0.490 363 S N 0.406 116.093 115.700 -0.021 0.000 2.428 363 S HA -0.073 4.387 4.470 -0.017 0.000 0.230 363 S C 0.793 175.365 174.600 -0.047 0.000 1.014 363 S CA 0.513 58.696 58.200 -0.028 0.000 0.957 363 S CB -0.070 63.124 63.200 -0.010 0.000 0.784 363 S HN 0.346 nan 8.310 nan 0.000 0.499 364 R N 0.895 121.373 120.500 -0.037 0.000 3.641 364 R HA -0.108 4.221 4.340 -0.017 0.000 0.286 364 R C -0.482 175.821 176.300 0.005 0.000 1.153 364 R CA 0.941 57.016 56.100 -0.042 0.000 0.775 364 R CB -1.754 28.394 30.300 -0.253 0.000 1.215 364 R HN 0.608 nan 8.270 nan 0.000 0.474 365 E N 1.576 121.787 120.200 0.019 0.000 2.289 365 E HA 0.151 4.490 4.350 -0.017 0.000 0.278 365 E C -2.270 174.354 176.600 0.041 0.000 1.032 365 E CA -2.093 54.320 56.400 0.022 0.000 0.854 365 E CB 0.851 30.560 29.700 0.015 0.000 1.046 365 E HN -0.033 nan 8.360 nan 0.000 0.409 366 P HA 0.088 nan 4.420 nan 0.000 0.271 366 P C -1.152 176.161 177.300 0.021 0.000 1.220 366 P CA -0.072 63.050 63.100 0.037 0.000 0.768 366 P CB 0.880 32.593 31.700 0.023 0.000 0.848 367 A N 3.967 126.800 122.820 0.022 0.000 3.157 367 A HA 0.146 4.456 4.320 -0.017 0.000 0.276 367 A C 1.735 179.300 177.584 -0.031 0.000 1.524 367 A CA -0.379 51.664 52.037 0.011 0.000 1.236 367 A CB -0.905 18.118 19.000 0.038 0.000 1.173 367 A HN 0.542 nan 8.150 nan 0.000 0.595 368 R N 1.299 121.769 120.500 -0.049 0.000 2.082 368 R HA -0.180 4.149 4.340 -0.017 0.000 0.234 368 R C 2.092 178.321 176.300 -0.118 0.000 1.136 368 R CA 1.959 57.992 56.100 -0.112 0.000 0.935 368 R CB -0.301 29.952 30.300 -0.079 0.000 0.842 368 R HN 0.593 nan 8.270 nan 0.000 0.430 369 A N 0.920 123.710 122.820 -0.050 0.000 1.917 369 A HA -0.220 4.090 4.320 -0.017 0.000 0.219 369 A C 1.929 179.498 177.584 -0.025 0.000 1.182 369 A CA 2.047 54.070 52.037 -0.023 0.000 0.633 369 A CB -0.508 18.493 19.000 0.002 0.000 0.819 369 A HN 0.561 nan 8.150 nan 0.000 0.448 370 E N -0.791 119.395 120.200 -0.023 0.000 2.208 370 E HA -0.052 4.288 4.350 -0.017 0.000 0.193 370 E C 2.008 178.580 176.600 -0.047 0.000 0.988 370 E CA 1.392 57.784 56.400 -0.014 0.000 0.828 370 E CB -0.368 29.344 29.700 0.020 0.000 0.763 370 E HN 0.606 nan 8.360 nan 0.000 0.478 371 T N 0.410 114.909 114.554 -0.091 0.000 2.737 371 T HA -0.119 4.220 4.350 -0.017 0.000 0.265 371 T C 2.002 176.645 174.700 -0.096 0.000 1.038 371 T CA 1.175 63.193 62.100 -0.138 0.000 1.144 371 T CB -0.342 68.380 68.868 -0.243 0.000 0.866 371 T HN 0.284 nan 8.240 nan 0.000 0.434 372 A N 2.082 124.838 122.820 -0.108 0.000 1.883 372 A HA -0.196 4.113 4.320 -0.017 0.000 0.217 372 A C 2.236 179.941 177.584 0.201 0.000 1.186 372 A CA 1.864 53.991 52.037 0.149 0.000 0.624 372 A CB -0.517 18.587 19.000 0.173 0.000 0.822 372 A HN 0.495 nan 8.150 nan 0.000 0.444 373 K N -0.449 120.006 120.400 0.091 0.000 2.097 373 K HA -0.034 4.276 4.320 -0.017 0.000 0.206 373 K C 1.985 178.612 176.600 0.045 0.000 1.049 373 K CA 1.104 57.431 56.287 0.066 0.000 0.933 373 K CB -0.324 32.175 32.500 -0.000 0.000 0.717 373 K HN 0.425 nan 8.250 nan 0.000 0.442 374 L N 1.979 123.178 121.223 -0.040 0.000 1.994 374 L HA -0.164 4.165 4.340 -0.017 0.000 0.208 374 L C 2.249 179.056 176.870 -0.105 0.000 1.071 374 L CA 1.914 56.651 54.840 -0.170 0.000 0.745 374 L CB -0.512 41.350 42.059 -0.328 0.000 0.892 374 L HN 0.242 nan 8.230 nan 0.000 0.431 375 I N -3.823 116.751 120.570 0.007 0.000 2.439 375 I HA -0.300 3.860 4.170 -0.017 0.000 0.251 375 I C 2.637 178.795 176.117 0.067 0.000 1.139 375 I CA 1.230 62.552 61.300 0.036 0.000 1.438 375 I CB -0.968 37.108 38.000 0.127 0.000 1.085 375 I HN 0.126 nan 8.210 nan 0.000 0.427 376 Y N 1.857 122.211 120.300 0.090 0.000 2.114 376 Y HA -0.289 4.249 4.550 -0.019 0.000 0.284 376 Y C 2.917 178.783 175.900 -0.057 0.000 1.143 376 Y CA 1.734 59.878 58.100 0.074 0.000 1.135 376 Y CB -0.070 38.463 38.460 0.122 0.000 0.980 376 Y HN 0.070 nan 8.280 nan 0.000 0.499 377 R N 0.970 121.594 120.500 0.206 0.000 2.083 377 R HA -0.185 4.144 4.340 -0.017 0.000 0.237 377 R C 2.257 178.507 176.300 -0.083 0.000 1.137 377 R CA 1.818 57.944 56.100 0.043 0.000 0.951 377 R CB -1.212 29.071 30.300 -0.030 0.000 0.851 377 R HN 0.427 nan 8.270 nan 0.000 0.434 378 A N -0.531 122.209 122.820 -0.134 0.000 1.940 378 A HA -0.209 4.101 4.320 -0.017 0.000 0.219 378 A C 2.145 179.565 177.584 -0.273 0.000 1.176 378 A CA 1.612 53.536 52.037 -0.187 0.000 0.631 378 A CB -0.999 17.892 19.000 -0.181 0.000 0.814 378 A HN 0.613 nan 8.150 nan 0.000 0.446 379 Y N 0.754 120.723 120.300 -0.553 0.000 2.097 379 Y HA -0.290 4.250 4.550 -0.016 0.000 0.282 379 Y C 2.374 178.004 175.900 -0.450 0.000 1.152 379 Y CA 2.311 59.937 58.100 -0.791 0.000 1.136 379 Y CB -0.848 36.608 38.460 -1.672 0.000 0.975 379 Y HN 0.456 nan 8.280 nan 0.000 0.498 380 Q N -0.608 118.767 119.800 -0.707 0.000 2.173 380 Q HA -0.210 4.120 4.340 -0.017 0.000 0.208 380 Q C 1.939 177.697 176.000 -0.404 0.000 0.989 380 Q CA 1.723 57.184 55.803 -0.569 0.000 0.872 380 Q CB -0.301 28.316 28.738 -0.203 0.000 0.909 380 Q HN 0.385 nan 8.270 nan 0.000 0.420 381 L N -1.414 119.631 121.223 -0.297 0.000 2.395 381 L HA 0.052 4.381 4.340 -0.017 0.000 0.218 381 L C 1.359 178.108 176.870 -0.201 0.000 1.130 381 L CA 1.767 56.485 54.840 -0.203 0.000 0.826 381 L CB -0.486 41.488 42.059 -0.142 0.000 0.941 381 L HN 0.434 nan 8.230 nan 0.000 0.451 382 G N -0.706 107.935 108.800 -0.264 0.000 2.145 382 G HA2 -0.150 3.800 3.960 -0.017 0.000 0.145 382 G HA3 -0.150 3.800 3.960 -0.017 0.000 0.145 382 G C -0.467 174.345 174.900 -0.147 0.000 1.017 382 G CA -0.109 44.874 45.100 -0.196 0.000 0.682 382 G HN 0.121 nan 8.290 nan 0.000 0.504 383 L N 1.137 122.253 121.223 -0.178 0.000 2.409 383 L HA 0.786 5.116 4.340 -0.017 0.000 0.272 383 L C -0.254 176.505 176.870 -0.186 0.000 0.980 383 L CA -1.242 53.515 54.840 -0.138 0.000 0.826 383 L CB 2.218 44.209 42.059 -0.113 0.000 1.268 383 L HN 0.067 nan 8.230 nan 0.000 0.407 384 V N 5.697 125.521 119.914 -0.151 0.000 2.350 384 V HA 0.742 4.852 4.120 -0.017 0.000 0.276 384 V C -0.397 175.501 176.094 -0.326 0.000 1.028 384 V CA -0.484 61.681 62.300 -0.225 0.000 0.860 384 V CB 1.475 33.223 31.823 -0.126 0.000 0.990 384 V HN 0.580 nan 8.190 nan 0.000 0.453 385 V N 6.454 126.067 119.914 -0.503 0.000 3.077 385 V HA 0.648 4.758 4.120 -0.017 0.000 0.299 385 V C -1.958 173.701 176.094 -0.726 0.000 1.276 385 V CA -0.437 61.545 62.300 -0.530 0.000 0.993 385 V CB 2.493 34.160 31.823 -0.261 0.000 1.076 385 V HN 0.746 nan 8.190 nan 0.000 0.434 386 Y N 4.227 124.269 120.300 -0.432 0.000 2.633 386 Y HA 0.746 5.285 4.550 -0.018 0.000 0.339 386 Y C -0.493 175.159 175.900 -0.415 0.000 1.045 386 Y CA -0.793 56.931 58.100 -0.626 0.000 1.098 386 Y CB 2.065 39.971 38.460 -0.923 0.000 1.296 386 Y HN 0.777 nan 8.280 nan 0.000 0.494 387 Y N -0.508 119.674 120.300 -0.197 0.000 2.549 387 Y HA 0.836 5.376 4.550 -0.018 0.000 0.339 387 Y C -0.776 175.259 175.900 0.225 0.000 1.053 387 Y CA -1.278 56.802 58.100 -0.034 0.000 1.105 387 Y CB 1.073 39.505 38.460 -0.045 0.000 1.258 387 Y HN 0.420 nan 8.280 nan 0.000 0.478 388 V N -1.495 118.631 119.914 0.354 0.000 3.149 388 V HA 1.061 5.171 4.120 -0.017 0.000 0.310 388 V C 0.101 176.217 176.094 0.037 0.000 1.353 388 V CA -0.989 61.422 62.300 0.185 0.000 1.040 388 V CB 0.866 32.762 31.823 0.123 0.000 1.136 388 V HN 1.964 nan 8.190 nan 0.000 0.477 389 G N -0.440 108.281 108.800 -0.131 0.000 2.675 389 G HA2 -0.031 3.919 3.960 -0.017 0.000 0.686 389 G HA3 -0.031 3.919 3.960 -0.017 0.000 0.686 389 G C -0.093 174.702 174.900 -0.175 0.000 1.215 389 G CA -0.085 44.944 45.100 -0.119 0.000 0.777 389 G HN 1.355 nan 8.290 nan 0.000 0.638 390 M N 0.615 120.133 119.600 -0.136 0.000 2.144 390 M HA -0.118 4.351 4.480 -0.017 0.000 0.260 390 M C 1.789 178.042 176.300 -0.080 0.000 1.067 390 M CA 2.332 57.562 55.300 -0.116 0.000 1.095 390 M CB -0.889 31.671 32.600 -0.067 0.000 1.365 390 M HN 0.594 nan 8.290 nan 0.000 0.406 391 N N -0.156 118.513 118.700 -0.051 0.000 2.299 391 N HA 0.239 4.969 4.740 -0.017 0.000 0.187 391 N C 0.848 176.332 175.510 -0.043 0.000 1.099 391 N CA 0.393 53.425 53.050 -0.031 0.000 0.867 391 N CB 0.444 38.925 38.487 -0.011 0.000 0.974 391 N HN 0.603 nan 8.380 nan 0.000 0.477 392 G N 2.077 110.855 108.800 -0.035 0.000 2.221 392 G HA2 -0.286 3.663 3.960 -0.017 0.000 0.265 392 G HA3 -0.286 3.663 3.960 -0.017 0.000 0.265 392 G C 0.264 175.029 174.900 -0.224 0.000 1.041 392 G CA 0.565 45.633 45.100 -0.054 0.000 0.807 392 G HN 0.604 nan 8.290 nan 0.000 0.502 393 N N -1.201 117.452 118.700 -0.078 0.000 2.241 393 N HA 0.223 4.953 4.740 -0.017 0.000 0.238 393 N C -0.226 175.281 175.510 -0.005 0.000 1.244 393 N CA 0.278 53.288 53.050 -0.066 0.000 0.880 393 N CB 0.781 39.252 38.487 -0.028 0.000 1.179 393 N HN 0.337 nan 8.380 nan 0.000 0.513 394 V N 1.986 121.916 119.914 0.026 0.000 2.378 394 V HA 0.389 4.499 4.120 -0.017 0.000 0.288 394 V C 0.269 176.367 176.094 0.008 0.000 1.016 394 V CA -0.819 61.490 62.300 0.017 0.000 0.840 394 V CB 1.850 33.675 31.823 0.003 0.000 0.994 394 V HN 0.124 nan 8.190 nan 0.000 0.431 395 L N 4.021 125.200 121.223 -0.074 0.000 2.360 395 L HA 0.408 4.737 4.340 -0.017 0.000 0.276 395 L C 0.548 177.123 176.870 -0.491 0.000 1.121 395 L CA 0.109 54.783 54.840 -0.276 0.000 0.845 395 L CB 0.719 42.545 42.059 -0.387 0.000 1.143 395 L HN 0.696 nan 8.230 nan 0.000 0.452 396 E N 3.150 123.087 120.200 -0.437 0.000 2.227 396 E HA 0.360 4.699 4.350 -0.017 0.000 0.282 396 E C -1.452 174.810 176.600 -0.564 0.000 1.015 396 E CA -0.543 55.658 56.400 -0.332 0.000 0.823 396 E CB 0.805 30.469 29.700 -0.061 0.000 1.081 396 E HN 0.295 nan 8.360 nan 0.000 0.396 397 F N 2.560 122.509 119.950 -0.001 0.000 2.403 397 F HA 0.258 4.775 4.527 -0.017 0.000 0.355 397 F C 0.217 176.013 175.800 -0.006 0.000 1.119 397 F CA -0.743 57.243 58.000 -0.022 0.000 1.007 397 F CB 1.891 40.878 39.000 -0.022 0.000 1.194 397 F HN 0.313 nan 8.300 nan 0.000 0.443 398 T N 0.937 115.565 114.554 0.123 0.000 3.658 398 T HA 0.321 4.661 4.350 -0.017 0.000 0.245 398 T C -2.906 171.832 174.700 0.063 0.000 1.292 398 T CA -1.926 60.230 62.100 0.093 0.000 1.598 398 T CB 0.336 69.261 68.868 0.095 0.000 0.861 398 T HN 0.144 nan 8.240 nan 0.000 0.663 399 P HA 0.374 nan 4.420 nan 0.000 0.276 399 P C -2.761 174.540 177.300 0.002 0.000 1.261 399 P CA -1.723 61.395 63.100 0.030 0.000 0.800 399 P CB -0.302 31.414 31.700 0.028 0.000 1.066 400 P HA -0.020 nan 4.420 nan 0.000 0.263 400 P C 1.101 178.382 177.300 -0.031 0.000 1.168 400 P CA 0.712 63.774 63.100 -0.064 0.000 0.759 400 P CB 0.021 31.660 31.700 -0.103 0.000 0.782 401 L N 1.911 123.117 121.223 -0.029 0.000 2.456 401 L HA -0.111 4.219 4.340 -0.017 0.000 0.224 401 L C 1.895 178.759 176.870 -0.010 0.000 1.148 401 L CA 1.305 56.135 54.840 -0.016 0.000 0.825 401 L CB -0.774 41.274 42.059 -0.019 0.000 0.937 401 L HN 0.429 nan 8.230 nan 0.000 0.450 402 T N -0.313 114.236 114.554 -0.007 0.000 3.067 402 T HA 0.111 4.451 4.350 -0.017 0.000 0.257 402 T C 0.987 175.691 174.700 0.006 0.000 1.105 402 T CA -0.180 61.930 62.100 0.018 0.000 1.104 402 T CB -0.071 68.830 68.868 0.055 0.000 0.925 402 T HN 0.094 nan 8.240 nan 0.000 0.498 403 I N 3.524 124.089 120.570 -0.008 0.000 2.996 403 I HA -0.064 4.096 4.170 -0.017 0.000 0.311 403 I C 0.959 177.064 176.117 -0.019 0.000 1.219 403 I CA 0.243 61.536 61.300 -0.012 0.000 1.452 403 I CB 0.653 38.642 38.000 -0.018 0.000 1.319 403 I HN 0.228 nan 8.210 nan 0.000 0.564 404 T N 2.174 116.717 114.554 -0.018 0.000 2.882 404 T HA 0.184 4.524 4.350 -0.017 0.000 0.287 404 T C 0.893 175.562 174.700 -0.052 0.000 1.014 404 T CA -0.439 61.648 62.100 -0.022 0.000 1.049 404 T CB 1.491 70.355 68.868 -0.007 0.000 1.001 404 T HN 0.788 nan 8.240 nan 0.000 0.525 405 E N 0.673 120.842 120.200 -0.052 0.000 2.085 405 E HA -0.152 4.188 4.350 -0.017 0.000 0.194 405 E C 1.993 178.539 176.600 -0.090 0.000 0.994 405 E CA 1.734 58.073 56.400 -0.101 0.000 0.801 405 E CB -0.318 29.364 29.700 -0.029 0.000 0.743 405 E HN 0.831 nan 8.360 nan 0.000 0.453 406 T N 0.921 115.484 114.554 0.016 0.000 2.746 406 T HA -0.143 4.197 4.350 -0.017 0.000 0.267 406 T C 1.183 175.895 174.700 0.022 0.000 1.039 406 T CA 1.313 63.451 62.100 0.064 0.000 1.142 406 T CB -0.284 68.614 68.868 0.049 0.000 0.866 406 T HN 0.163 nan 8.240 nan 0.000 0.444 407 D N 0.847 121.240 120.400 -0.013 0.000 2.149 407 D HA -0.024 4.606 4.640 -0.017 0.000 0.198 407 D C 2.000 178.270 176.300 -0.049 0.000 0.990 407 D CA 0.770 54.758 54.000 -0.020 0.000 0.839 407 D CB -0.271 40.518 40.800 -0.018 0.000 0.948 407 D HN 0.383 nan 8.370 nan 0.000 0.460 408 I N 0.512 121.014 120.570 -0.113 0.000 2.193 408 I HA -0.229 3.930 4.170 -0.017 0.000 0.240 408 I C 2.375 178.398 176.117 -0.156 0.000 1.084 408 I CA 0.865 62.059 61.300 -0.178 0.000 1.365 408 I CB -0.241 37.598 38.000 -0.268 0.000 1.064 408 I HN 0.066 nan 8.210 nan 0.000 0.410 409 H N 0.904 119.952 119.070 -0.037 0.000 2.353 409 H HA -0.214 4.332 4.556 -0.017 0.000 0.298 409 H C 2.177 177.488 175.328 -0.028 0.000 1.103 409 H CA 1.517 57.546 56.048 -0.032 0.000 1.293 409 H CB -0.330 29.417 29.762 -0.025 0.000 1.372 409 H HN 0.279 nan 8.280 nan 0.000 0.501 410 K N 0.363 120.817 120.400 0.090 0.000 2.097 410 K HA -0.025 4.285 4.320 -0.017 0.000 0.205 410 K C 2.291 178.898 176.600 0.013 0.000 1.050 410 K CA 0.931 57.242 56.287 0.041 0.000 0.938 410 K CB 0.071 32.586 32.500 0.024 0.000 0.718 410 K HN 0.201 nan 8.250 nan 0.000 0.442 411 A N 0.553 123.369 122.820 -0.006 0.000 2.014 411 A HA -0.031 4.279 4.320 -0.017 0.000 0.218 411 A C 1.949 179.524 177.584 -0.014 0.000 1.163 411 A CA 0.814 52.840 52.037 -0.018 0.000 0.652 411 A CB -0.334 18.647 19.000 -0.032 0.000 0.808 411 A HN 0.237 nan 8.150 nan 0.000 0.449 412 L N -0.731 120.484 121.223 -0.013 0.000 2.056 412 L HA -0.171 4.159 4.340 -0.017 0.000 0.207 412 L C 2.361 179.252 176.870 0.036 0.000 1.078 412 L CA 1.737 56.578 54.840 0.001 0.000 0.749 412 L CB -0.423 41.642 42.059 0.009 0.000 0.901 412 L HN 0.432 nan 8.230 nan 0.000 0.433 413 D N 0.137 120.560 120.400 0.038 0.000 2.097 413 D HA -0.185 4.445 4.640 -0.017 0.000 0.195 413 D C 2.292 178.611 176.300 0.032 0.000 0.989 413 D CA 1.207 55.229 54.000 0.038 0.000 0.827 413 D CB 0.006 40.822 40.800 0.027 0.000 0.966 413 D HN 0.169 nan 8.370 nan 0.000 0.456 414 L N 0.084 121.314 121.223 0.012 0.000 2.083 414 L HA -0.129 4.200 4.340 -0.017 0.000 0.209 414 L C 2.624 179.494 176.870 0.001 0.000 1.083 414 L CA 0.554 55.390 54.840 -0.008 0.000 0.752 414 L CB -0.416 41.624 42.059 -0.033 0.000 0.899 414 L HN 0.243 nan 8.230 nan 0.000 0.433 415 L N -0.314 120.928 121.223 0.032 0.000 2.072 415 L HA -0.213 4.117 4.340 -0.017 0.000 0.205 415 L C 2.398 179.362 176.870 0.157 0.000 1.079 415 L CA 1.297 56.180 54.840 0.072 0.000 0.752 415 L CB -0.343 41.791 42.059 0.126 0.000 0.906 415 L HN 0.343 nan 8.230 nan 0.000 0.436 416 D N 0.359 120.849 120.400 0.149 0.000 2.106 416 D HA -0.294 4.335 4.640 -0.017 0.000 0.191 416 D C 2.190 178.576 176.300 0.142 0.000 0.997 416 D CA 1.587 55.692 54.000 0.175 0.000 0.834 416 D CB 0.038 40.928 40.800 0.150 0.000 0.956 416 D HN 0.109 nan 8.370 nan 0.000 0.448 417 R N 0.181 120.731 120.500 0.083 0.000 2.105 417 R HA -0.088 4.242 4.340 -0.017 0.000 0.239 417 R C 2.198 178.507 176.300 0.015 0.000 1.135 417 R CA 1.720 57.850 56.100 0.050 0.000 0.967 417 R CB -0.447 29.863 30.300 0.017 0.000 0.861 417 R HN 0.165 nan 8.270 nan 0.000 0.442 418 A N -0.264 122.538 122.820 -0.030 0.000 1.902 418 A HA -0.121 4.189 4.320 -0.017 0.000 0.217 418 A C 2.024 179.507 177.584 -0.167 0.000 1.181 418 A CA 1.281 53.246 52.037 -0.120 0.000 0.623 418 A CB -0.737 18.146 19.000 -0.196 0.000 0.818 418 A HN 0.432 nan 8.150 nan 0.000 0.443 419 F N 0.539 120.380 119.950 -0.181 0.000 2.186 419 F HA -0.134 4.384 4.527 -0.016 0.000 0.299 419 F C 2.718 178.447 175.800 -0.119 0.000 1.090 419 F CA 1.597 59.422 58.000 -0.291 0.000 1.307 419 F CB -0.042 38.423 39.000 -0.890 0.000 1.019 419 F HN 0.139 nan 8.300 nan 0.000 0.489 420 S N -0.809 114.990 115.700 0.164 0.000 2.453 420 S HA -0.119 4.340 4.470 -0.017 0.000 0.231 420 S C 1.138 175.796 174.600 0.096 0.000 1.005 420 S CA 0.944 59.258 58.200 0.190 0.000 0.949 420 S CB -0.279 63.030 63.200 0.181 0.000 0.774 420 S HN 0.425 nan 8.310 nan 0.000 0.510 421 E N 0.387 120.614 120.200 0.045 0.000 2.651 421 E HA 0.282 4.621 4.350 -0.017 0.000 0.208 421 E C 0.954 177.550 176.600 -0.007 0.000 0.997 421 E CA -0.186 56.223 56.400 0.014 0.000 1.020 421 E CB 0.188 29.887 29.700 -0.002 0.000 1.052 421 E HN 0.305 nan 8.360 nan 0.000 0.465 422 L N 0.796 122.016 121.223 -0.005 0.000 2.043 422 L HA -0.214 4.115 4.340 -0.017 0.000 0.212 422 L C 2.217 179.078 176.870 -0.014 0.000 1.075 422 L CA 1.721 56.548 54.840 -0.021 0.000 0.752 422 L CB -0.617 41.438 42.059 -0.007 0.000 0.891 422 L HN 0.277 nan 8.230 nan 0.000 0.432 423 S N -0.144 115.557 115.700 0.002 0.000 2.500 423 S HA -0.074 4.385 4.470 -0.017 0.000 0.239 423 S C 1.960 176.551 174.600 -0.014 0.000 0.989 423 S CA 0.739 58.938 58.200 -0.002 0.000 0.951 423 S CB -0.314 62.893 63.200 0.011 0.000 0.759 423 S HN 0.412 nan 8.310 nan 0.000 0.523 424 A N 0.935 123.744 122.820 -0.019 0.000 2.168 424 A HA 0.347 4.657 4.320 -0.017 0.000 0.215 424 A C 0.805 178.359 177.584 -0.052 0.000 1.152 424 A CA 0.328 52.349 52.037 -0.027 0.000 0.716 424 A CB -0.223 18.764 19.000 -0.021 0.000 0.794 424 A HN 0.386 nan 8.150 nan 0.000 0.465 425 V N 1.503 121.374 119.914 -0.072 0.000 2.384 425 V HA 0.412 4.522 4.120 -0.017 0.000 0.287 425 V C 0.441 176.464 176.094 -0.118 0.000 1.020 425 V CA -0.325 61.889 62.300 -0.145 0.000 0.850 425 V CB 1.222 32.923 31.823 -0.203 0.000 0.987 425 V HN 0.469 nan 8.190 nan 0.000 0.436 426 S N 3.445 119.071 115.700 -0.123 0.000 2.681 426 S HA 0.311 4.770 4.470 -0.017 0.000 0.270 426 S C 0.847 175.412 174.600 -0.057 0.000 1.209 426 S CA -0.671 57.487 58.200 -0.069 0.000 0.988 426 S CB 0.793 63.965 63.200 -0.046 0.000 1.006 426 S HN 0.601 nan 8.310 nan 0.000 0.558 427 N N 1.358 120.047 118.700 -0.018 0.000 2.309 427 N HA -0.095 4.635 4.740 -0.017 0.000 0.182 427 N C 1.660 177.184 175.510 0.023 0.000 1.018 427 N CA 1.480 54.535 53.050 0.009 0.000 0.876 427 N CB -0.499 37.998 38.487 0.016 0.000 0.972 427 N HN 0.926 nan 8.380 nan 0.000 0.434 428 E N 0.743 120.950 120.200 0.011 0.000 2.216 428 E HA -0.060 4.280 4.350 -0.017 0.000 0.192 428 E C 1.407 178.034 176.600 0.045 0.000 0.988 428 E CA 0.908 57.323 56.400 0.025 0.000 0.834 428 E CB -0.198 29.511 29.700 0.016 0.000 0.772 428 E HN 0.326 nan 8.360 nan 0.000 0.479 429 E N 0.362 120.566 120.200 0.008 0.000 2.072 429 E HA -0.103 4.236 4.350 -0.017 0.000 0.190 429 E C 1.854 178.565 176.600 0.185 0.000 0.982 429 E CA 0.844 57.257 56.400 0.023 0.000 0.803 429 E CB -0.048 29.488 29.700 -0.274 0.000 0.755 429 E HN 0.192 nan 8.360 nan 0.000 0.453 430 I N 1.227 121.857 120.570 0.100 0.000 2.208 430 I HA -0.264 3.895 4.170 -0.017 0.000 0.245 430 I C 2.201 178.491 176.117 0.289 0.000 1.097 430 I CA 1.271 62.723 61.300 0.253 0.000 1.363 430 I CB -0.451 37.645 38.000 0.160 0.000 1.051 430 I HN 0.050 nan 8.210 nan 0.000 0.413 431 A N -0.858 122.069 122.820 0.177 0.000 2.067 431 A HA -0.173 4.137 4.320 -0.017 0.000 0.219 431 A C 2.089 179.733 177.584 0.101 0.000 1.158 431 A CA 0.985 53.100 52.037 0.129 0.000 0.661 431 A CB -0.410 18.636 19.000 0.075 0.000 0.801 431 A HN 0.412 nan 8.150 nan 0.000 0.452 432 Q N -1.276 118.586 119.800 0.103 0.000 2.436 432 Q HA 0.044 4.374 4.340 -0.017 0.000 0.209 432 Q C -0.785 174.997 176.000 -0.363 0.000 0.965 432 Q CA 0.637 56.370 55.803 -0.116 0.000 0.910 432 Q CB -0.128 28.513 28.738 -0.161 0.000 0.980 432 Q HN 0.668 nan 8.270 nan 0.000 0.491 433 F N -0.987 119.027 119.950 0.106 0.000 2.477 433 F HA 0.406 4.928 4.527 -0.008 0.000 0.335 433 F C 0.873 176.691 175.800 0.030 0.000 1.130 433 F CA -0.646 57.388 58.000 0.056 0.000 0.948 433 F CB 1.380 40.421 39.000 0.068 0.000 1.154 433 F HN -0.187 nan 8.300 nan 0.000 0.439 434 A N 2.950 125.820 122.820 0.083 0.000 1.969 434 A HA 0.334 4.643 4.320 -0.017 0.000 0.218 434 A C 1.925 179.521 177.584 0.019 0.000 1.169 434 A CA 1.292 53.352 52.037 0.037 0.000 0.635 434 A CB -1.132 17.855 19.000 -0.021 0.000 0.810 434 A HN 1.248 nan 8.150 nan 0.000 0.445 435 G N -1.443 107.271 108.800 -0.144 0.000 2.622 435 G HA2 -0.350 3.599 3.960 -0.017 0.000 0.307 435 G HA3 -0.350 3.599 3.960 -0.017 0.000 0.307 435 G C 0.258 174.962 174.900 -0.326 0.000 1.226 435 G CA 0.429 45.282 45.100 -0.412 0.000 0.997 435 G HN 0.667 nan 8.290 nan 0.000 0.551 436 W N 0.000 121.281 121.300 -0.032 0.000 2.388 436 W HA 0.000 4.651 4.660 -0.015 0.000 0.303 436 W CA 0.000 57.343 57.345 -0.003 0.000 1.226 436 W CB 0.000 29.532 29.460 0.120 0.000 1.126 436 W HN 0.000 nan 8.180 nan 0.000 0.535