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 1vqw_1_A DATA FIRST_RESID 3 DATA SEQUENCE LPTIRKIAII GAGPSGLVTA KALLAEKAFD QVTLFERRGS PGGVWNYTST DATA SEQUENCE LSNKLPVPST NPILTTEPIV GPAALPVYPS PLYRDLQTNT PIELXGYCDQ DATA SEQUENCE SFKPQTLQFP HRHTIQEYQR IYAQPLLPFI KLATDVLDIE KKDGSWVVTY DATA SEQUENCE KGTKAGSPIS KDIFDAVSIC NGHYEVPYIP NIKGLDEYAK AVPGSVLHSS DATA SEQUENCE LFREPELFVG ESVLVVGGAS SANDLVRHLT PVAKHPIYQS LLGGGDIQNE DATA SEQUENCE SLQQVPEITK FDPTTREIYL KGGKVLSNID RVIYCTGYLY SVPFPSLAKL DATA SEQUENCE KSPETKLIDD GSHVHNVYQH IFYIPDPTLA FVGLALHVVP FPTSQAQAAF DATA SEQUENCE LARVWSGRLK LPSKEEQLKW QDELXFSLSG ANNXYHSLDY PKDATYINKL DATA SEQUENCE HDWCKQATPV LEEEFPSPYW GEKERSIREN XWSIRAKFFG IE 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.877 176.870 0.012 0.000 1.165 3 L CA 0.000 54.843 54.840 0.006 0.000 0.813 3 L CB 0.000 42.054 42.059 -0.009 0.000 0.961 4 P HA -0.255 nan 4.420 nan 0.000 0.226 4 P C 0.281 177.610 177.300 0.048 0.000 0.981 4 P CA 1.819 64.945 63.100 0.043 0.000 1.055 4 P CB -0.177 31.544 31.700 0.034 0.000 0.721 5 T N 1.201 115.776 114.554 0.037 0.000 2.933 5 T HA 0.184 4.534 4.350 0.000 0.000 0.263 5 T C 0.631 175.366 174.700 0.058 0.000 0.925 5 T CA 0.216 62.343 62.100 0.046 0.000 1.156 5 T CB -1.212 67.672 68.868 0.027 0.000 0.916 5 T HN 0.010 nan 8.240 nan 0.000 0.601 6 I N 3.655 124.287 120.570 0.103 0.000 2.395 6 I HA 0.307 4.477 4.170 0.000 0.000 0.289 6 I C 1.323 177.588 176.117 0.247 0.000 1.023 6 I CA -0.480 60.882 61.300 0.102 0.000 1.350 6 I CB 1.051 39.057 38.000 0.010 0.000 1.409 6 I HN 0.399 nan 8.210 nan 0.000 0.507 7 R N 3.799 124.397 120.500 0.163 0.000 2.444 7 R HA 0.256 4.596 4.340 0.000 0.000 0.201 7 R C -0.168 176.230 176.300 0.163 0.000 0.861 7 R CA 0.236 56.459 56.100 0.205 0.000 1.034 7 R CB 0.214 30.574 30.300 0.100 0.000 1.347 7 R HN 0.459 nan 8.270 nan 0.000 0.659 8 K N 1.449 121.896 120.400 0.079 0.000 2.425 8 K HA 0.514 4.834 4.320 0.000 0.000 0.259 8 K C -0.583 176.131 176.600 0.189 0.000 0.978 8 K CA -0.193 56.160 56.287 0.110 0.000 0.883 8 K CB 2.053 34.548 32.500 -0.008 0.000 1.110 8 K HN -0.100 nan 8.250 nan 0.000 0.436 9 I N 2.121 122.764 120.570 0.121 0.000 2.441 9 I HA 0.439 4.609 4.170 0.000 0.000 0.295 9 I C -0.276 175.759 176.117 -0.138 0.000 0.994 9 I CA -0.867 60.381 61.300 -0.086 0.000 1.144 9 I CB 1.979 39.779 38.000 -0.333 0.000 1.314 9 I HN 0.577 nan 8.210 nan 0.000 0.445 10 A N 7.313 129.820 122.820 -0.521 0.000 2.330 10 A HA 0.852 5.172 4.320 0.000 0.000 0.327 10 A C -0.711 176.629 177.584 -0.408 0.000 1.155 10 A CA -0.476 51.089 52.037 -0.787 0.000 0.803 10 A CB 0.789 18.862 19.000 -1.544 0.000 1.208 10 A HN 0.666 nan 8.150 nan 0.000 0.477 11 I N 3.555 123.993 120.570 -0.220 0.000 2.410 11 I HA 0.252 4.422 4.170 0.000 0.000 0.286 11 I C -0.842 175.216 176.117 -0.099 0.000 1.009 11 I CA -0.554 60.650 61.300 -0.160 0.000 1.111 11 I CB 1.675 39.610 38.000 -0.109 0.000 1.262 11 I HN 0.421 nan 8.210 nan 0.000 0.443 12 I N 5.681 126.139 120.570 -0.187 0.000 2.281 12 I HA 0.534 4.704 4.170 0.000 0.000 0.293 12 I C 0.723 176.806 176.117 -0.057 0.000 1.085 12 I CA -0.137 61.077 61.300 -0.143 0.000 1.257 12 I CB -0.234 37.614 38.000 -0.255 0.000 1.430 12 I HN 0.818 nan 8.210 nan 0.000 0.489 13 G N 4.627 113.423 108.800 -0.006 0.000 2.885 13 G HA2 0.211 4.171 3.960 0.000 0.000 0.685 13 G HA3 0.211 4.171 3.960 0.000 0.000 0.685 13 G C -0.451 174.452 174.900 0.006 0.000 1.216 13 G CA -0.382 44.718 45.100 0.000 0.000 0.790 13 G HN 0.901 nan 8.290 nan 0.000 0.631 14 A N 1.157 123.987 122.820 0.017 0.000 2.749 14 A HA 0.805 5.125 4.320 0.000 0.000 0.299 14 A C 1.188 178.809 177.584 0.062 0.000 1.105 14 A CA 1.088 53.143 52.037 0.029 0.000 0.987 14 A CB -0.107 18.905 19.000 0.020 0.000 1.180 14 A HN 2.114 nan 8.150 nan 0.000 0.528 15 G N -0.277 108.566 108.800 0.071 0.000 2.532 15 G HA2 0.475 4.435 3.960 0.000 0.000 0.291 15 G HA3 0.475 4.435 3.960 0.000 0.000 0.291 15 G C -1.425 173.546 174.900 0.118 0.000 1.349 15 G CA -1.349 43.821 45.100 0.116 0.000 1.038 15 G HN 0.047 nan 8.290 nan 0.000 0.518 16 P HA -0.150 nan 4.420 nan 0.000 0.218 16 P C 2.218 179.580 177.300 0.103 0.000 1.154 16 P CA 2.039 65.151 63.100 0.020 0.000 0.872 16 P CB 0.164 31.801 31.700 -0.105 0.000 0.790 17 S N -0.987 114.786 115.700 0.122 0.000 2.355 17 S HA -0.079 4.391 4.470 0.000 0.000 0.222 17 S C 2.200 176.832 174.600 0.054 0.000 1.031 17 S CA 1.559 59.824 58.200 0.108 0.000 0.993 17 S CB -1.450 61.810 63.200 0.100 0.000 0.859 17 S HN 0.275 nan 8.310 nan 0.000 0.453 18 G N 1.588 110.410 108.800 0.036 0.000 2.418 18 G HA2 -0.120 3.840 3.960 0.000 0.000 0.217 18 G HA3 -0.120 3.840 3.960 0.000 0.000 0.217 18 G C 1.344 176.241 174.900 -0.005 0.000 1.158 18 G CA 0.575 45.673 45.100 -0.003 0.000 0.771 18 G HN 0.418 nan 8.290 nan 0.000 0.545 19 L N -0.016 121.235 121.223 0.046 0.000 2.056 19 L HA -0.026 4.314 4.340 0.000 0.000 0.207 19 L C 2.807 179.717 176.870 0.066 0.000 1.078 19 L CA 0.599 55.480 54.840 0.068 0.000 0.749 19 L CB -0.536 41.642 42.059 0.197 0.000 0.901 19 L HN 0.164 nan 8.230 nan 0.000 0.433 20 V N -0.799 119.163 119.914 0.081 0.000 2.809 20 V HA -0.199 3.921 4.120 0.000 0.000 0.256 20 V C 2.344 178.393 176.094 -0.075 0.000 1.080 20 V CA 2.067 64.382 62.300 0.025 0.000 1.102 20 V CB -0.083 31.717 31.823 -0.038 0.000 0.705 20 V HN 0.483 nan 8.190 nan 0.000 0.475 21 T N 0.390 114.894 114.554 -0.082 0.000 2.857 21 T HA -0.035 4.315 4.350 0.000 0.000 0.266 21 T C 1.996 176.566 174.700 -0.216 0.000 1.048 21 T CA 1.458 63.466 62.100 -0.153 0.000 1.139 21 T CB -0.336 68.457 68.868 -0.126 0.000 0.874 21 T HN 0.644 nan 8.240 nan 0.000 0.455 22 A N 2.042 124.748 122.820 -0.190 0.000 1.877 22 A HA -0.115 4.205 4.320 0.000 0.000 0.216 22 A C 2.258 179.652 177.584 -0.317 0.000 1.186 22 A CA 1.406 53.300 52.037 -0.238 0.000 0.620 22 A CB -0.382 18.491 19.000 -0.211 0.000 0.822 22 A HN 0.415 nan 8.150 nan 0.000 0.443 23 K N -0.241 119.962 120.400 -0.328 0.000 2.032 23 K HA -0.108 4.212 4.320 0.000 0.000 0.209 23 K C 2.361 178.571 176.600 -0.650 0.000 1.048 23 K CA 1.216 57.280 56.287 -0.372 0.000 0.927 23 K CB -0.412 31.960 32.500 -0.214 0.000 0.712 23 K HN 0.435 nan 8.250 nan 0.000 0.441 24 A N 1.875 124.040 122.820 -1.091 0.000 1.883 24 A HA -0.154 4.166 4.320 0.000 0.000 0.217 24 A C 2.235 179.510 177.584 -0.515 0.000 1.186 24 A CA 1.311 52.473 52.037 -1.458 0.000 0.624 24 A CB -0.745 17.597 19.000 -1.098 0.000 0.822 24 A HN 0.152 nan 8.150 nan 0.000 0.444 25 L N -0.774 120.277 121.223 -0.288 0.000 1.989 25 L HA -0.208 4.132 4.340 0.000 0.000 0.211 25 L C 2.582 179.526 176.870 0.123 0.000 1.071 25 L CA 1.423 56.275 54.840 0.020 0.000 0.749 25 L CB -0.614 41.384 42.059 -0.102 0.000 0.890 25 L HN 0.378 nan 8.230 nan 0.000 0.431 26 L N -0.421 120.747 121.223 -0.091 0.000 2.191 26 L HA -0.164 4.176 4.340 0.000 0.000 0.212 26 L C 2.621 179.443 176.870 -0.079 0.000 1.103 26 L CA 0.862 55.639 54.840 -0.105 0.000 0.769 26 L CB -0.630 41.257 42.059 -0.285 0.000 0.908 26 L HN 0.241 nan 8.230 nan 0.000 0.438 27 A N -0.909 121.850 122.820 -0.102 0.000 2.168 27 A HA -0.088 4.232 4.320 0.000 0.000 0.215 27 A C 2.063 179.635 177.584 -0.021 0.000 1.152 27 A CA 0.786 52.802 52.037 -0.035 0.000 0.716 27 A CB -0.180 18.840 19.000 0.033 0.000 0.794 27 A HN 0.265 nan 8.150 nan 0.000 0.465 28 E N 0.106 120.281 120.200 -0.042 0.000 2.358 28 E HA -0.056 4.294 4.350 0.000 0.000 0.195 28 E C 0.001 176.491 176.600 -0.184 0.000 1.010 28 E CA 0.257 56.594 56.400 -0.104 0.000 0.856 28 E CB -0.030 29.574 29.700 -0.160 0.000 0.795 28 E HN 0.363 nan 8.360 nan 0.000 0.504 29 K N -1.082 119.225 120.400 -0.156 0.000 3.016 29 K HA -0.223 4.097 4.320 0.000 0.000 0.262 29 K C 0.499 176.961 176.600 -0.229 0.000 1.043 29 K CA 0.867 57.070 56.287 -0.141 0.000 0.761 29 K CB -2.133 30.316 32.500 -0.085 0.000 1.230 29 K HN 0.254 nan 8.250 nan 0.000 0.485 30 A N -0.925 121.615 122.820 -0.467 0.000 2.551 30 A HA 0.398 4.718 4.320 0.000 0.000 0.252 30 A C -0.085 177.164 177.584 -0.559 0.000 1.199 30 A CA -0.219 51.485 52.037 -0.555 0.000 0.972 30 A CB 0.489 19.074 19.000 -0.690 0.000 1.153 30 A HN 0.095 nan 8.150 nan 0.000 0.559 31 F N 0.378 120.328 119.950 0.000 0.000 2.450 31 F HA 0.455 4.982 4.527 0.000 0.000 0.332 31 F C 0.556 176.359 175.800 0.004 0.000 1.093 31 F CA -1.349 56.653 58.000 0.004 0.000 1.003 31 F CB 1.148 40.151 39.000 0.005 0.000 1.151 31 F HN -0.024 nan 8.300 nan 0.000 0.474 32 D N 0.033 120.548 120.400 0.192 0.000 2.305 32 D HA -0.042 4.598 4.640 0.000 0.000 0.206 32 D C 0.191 176.567 176.300 0.127 0.000 0.974 32 D CA 0.929 54.998 54.000 0.115 0.000 0.871 32 D CB 0.518 41.362 40.800 0.073 0.000 0.947 32 D HN 0.516 nan 8.370 nan 0.000 0.516 33 Q N 0.722 120.613 119.800 0.152 0.000 2.263 33 Q HA 0.388 4.728 4.340 0.000 0.000 0.262 33 Q C -2.010 174.073 176.000 0.137 0.000 0.984 33 Q CA -0.369 55.522 55.803 0.146 0.000 0.813 33 Q CB 2.444 31.255 28.738 0.121 0.000 1.299 33 Q HN -0.224 nan 8.270 nan 0.000 0.428 34 V N 3.312 123.287 119.914 0.102 0.000 2.380 34 V HA 0.473 4.593 4.120 0.000 0.000 0.286 34 V C -0.546 175.579 176.094 0.051 0.000 1.015 34 V CA -0.422 61.879 62.300 0.001 0.000 0.834 34 V CB 1.683 33.421 31.823 -0.142 0.000 1.009 34 V HN 0.778 nan 8.190 nan 0.000 0.428 35 T N 6.303 120.885 114.554 0.046 0.000 2.807 35 T HA 0.742 5.092 4.350 0.000 0.000 0.279 35 T C -0.525 174.104 174.700 -0.119 0.000 0.993 35 T CA -0.377 61.711 62.100 -0.020 0.000 0.970 35 T CB 1.538 70.422 68.868 0.026 0.000 0.950 35 T HN 0.246 nan 8.240 nan 0.000 0.441 36 L N 3.003 124.123 121.223 -0.172 0.000 2.325 36 L HA 0.649 4.989 4.340 0.000 0.000 0.278 36 L C -0.818 175.888 176.870 -0.273 0.000 1.023 36 L CA -0.434 54.333 54.840 -0.122 0.000 0.811 36 L CB 0.936 42.955 42.059 -0.067 0.000 1.249 36 L HN 0.592 nan 8.230 nan 0.000 0.431 37 F N 1.148 120.997 119.950 -0.168 0.000 2.482 37 F HA 0.599 5.126 4.527 0.000 0.000 0.331 37 F C -0.068 175.665 175.800 -0.112 0.000 1.115 37 F CA -0.627 57.276 58.000 -0.163 0.000 0.955 37 F CB 2.007 40.880 39.000 -0.213 0.000 1.136 37 F HN 0.347 nan 8.300 nan 0.000 0.452 38 E N 2.366 122.598 120.200 0.055 0.000 2.287 38 E HA 0.304 4.654 4.350 0.000 0.000 0.274 38 E C 0.130 176.715 176.600 -0.025 0.000 0.896 38 E CA -0.768 55.633 56.400 0.002 0.000 0.788 38 E CB 1.038 30.733 29.700 -0.009 0.000 1.244 38 E HN 0.630 nan 8.360 nan 0.000 0.408 39 R N 3.067 123.494 120.500 -0.121 0.000 2.115 39 R HA 0.149 4.489 4.340 0.000 0.000 0.230 39 R C 0.544 176.743 176.300 -0.167 0.000 1.111 39 R CA 0.370 56.331 56.100 -0.231 0.000 0.976 39 R CB -0.164 29.731 30.300 -0.675 0.000 0.870 39 R HN 0.218 nan 8.270 nan 0.000 0.445 40 R N 0.462 120.878 120.500 -0.140 0.000 2.707 40 R HA 0.115 4.455 4.340 0.000 0.000 0.270 40 R C 1.333 177.672 176.300 0.065 0.000 1.083 40 R CA 0.259 56.380 56.100 0.035 0.000 1.182 40 R CB 0.491 30.814 30.300 0.039 0.000 1.084 40 R HN 0.306 nan 8.270 nan 0.000 0.528 41 G N -0.075 108.783 108.800 0.097 0.000 2.650 41 G HA2 -0.113 3.848 3.960 0.000 0.000 0.214 41 G HA3 -0.113 3.848 3.960 0.000 0.000 0.214 41 G C -0.003 174.932 174.900 0.058 0.000 1.136 41 G CA 0.443 45.588 45.100 0.075 0.000 0.789 41 G HN 0.569 nan 8.290 nan 0.000 0.536 42 S N -0.409 115.331 115.700 0.065 0.000 2.588 42 S HA 0.735 5.205 4.470 0.000 0.000 0.275 42 S C -3.180 171.463 174.600 0.071 0.000 1.130 42 S CA -1.442 56.797 58.200 0.066 0.000 0.855 42 S CB 3.105 66.354 63.200 0.082 0.000 1.116 42 S HN -0.024 nan 8.310 nan 0.000 0.472 43 P HA 0.560 nan 4.420 nan 0.000 0.277 43 P C 0.798 178.176 177.300 0.131 0.000 1.271 43 P CA 0.441 63.592 63.100 0.085 0.000 0.795 43 P CB 0.394 32.137 31.700 0.072 0.000 1.101 44 G N -2.130 106.764 108.800 0.156 0.000 2.184 44 G HA2 0.015 3.975 3.960 0.000 0.000 0.206 44 G HA3 0.015 3.975 3.960 0.000 0.000 0.206 44 G C 0.676 175.748 174.900 0.288 0.000 0.995 44 G CA 0.247 45.490 45.100 0.238 0.000 0.651 44 G HN 0.913 nan 8.290 nan 0.000 0.511 45 G N -0.531 108.375 108.800 0.176 0.000 2.634 45 G HA2 -0.154 3.806 3.960 0.000 0.000 0.309 45 G HA3 -0.154 3.806 3.960 0.000 0.000 0.309 45 G C 1.857 176.806 174.900 0.083 0.000 1.265 45 G CA 2.812 47.986 45.100 0.124 0.000 0.998 45 G HN 1.904 nan 8.290 nan 0.000 0.551 46 V N -3.191 116.710 119.914 -0.023 0.000 2.688 46 V HA -0.041 4.079 4.120 0.000 0.000 0.256 46 V C 2.170 178.085 176.094 -0.297 0.000 1.084 46 V CA 2.452 64.632 62.300 -0.200 0.000 1.103 46 V CB -0.938 30.669 31.823 -0.360 0.000 0.688 46 V HN 0.650 nan 8.190 nan 0.000 0.480 47 W N 1.326 122.705 121.300 0.131 0.000 3.316 47 W HA 0.243 4.903 4.660 0.000 0.000 0.258 47 W C 0.617 177.233 176.519 0.161 0.000 1.330 47 W CA -0.201 57.235 57.345 0.152 0.000 1.595 47 W CB -1.139 28.432 29.460 0.184 0.000 1.088 47 W HN 0.274 nan 8.180 nan 0.000 0.734 48 N N 0.689 119.508 118.700 0.198 0.000 2.949 48 N HA 0.026 4.766 4.740 0.000 0.000 0.243 48 N C -0.667 174.932 175.510 0.148 0.000 1.113 48 N CA -0.666 52.497 53.050 0.188 0.000 0.980 48 N CB -0.064 38.506 38.487 0.138 0.000 1.256 48 N HN -0.023 nan 8.380 nan 0.000 0.508 49 Y N 2.426 122.784 120.300 0.096 0.000 2.717 49 Y HA -0.011 4.539 4.550 0.000 0.000 0.330 49 Y C 0.381 176.320 175.900 0.065 0.000 1.217 49 Y CA -0.052 58.083 58.100 0.059 0.000 1.506 49 Y CB 0.303 38.813 38.460 0.085 0.000 1.268 49 Y HN 0.328 nan 8.280 nan 0.000 0.561 50 T N 1.573 115.676 114.554 -0.752 0.000 2.881 50 T HA 0.305 4.655 4.350 0.000 0.000 0.291 50 T C 0.628 174.956 174.700 -0.621 0.000 0.990 50 T CA -0.281 61.530 62.100 -0.483 0.000 0.976 50 T CB 1.116 69.856 68.868 -0.212 0.000 0.970 50 T HN 0.642 nan 8.240 nan 0.000 0.438 51 S N 2.150 117.647 115.700 -0.339 0.000 2.474 51 S HA -0.010 4.460 4.470 0.000 0.000 0.235 51 S C 0.966 175.496 174.600 -0.117 0.000 0.997 51 S CA 0.115 58.217 58.200 -0.164 0.000 0.949 51 S CB -0.699 62.506 63.200 0.008 0.000 0.766 51 S HN 0.817 nan 8.310 nan 0.000 0.517 52 T N 3.503 117.987 114.554 -0.115 0.000 2.851 52 T HA 0.459 4.809 4.350 0.000 0.000 0.298 52 T C 0.034 174.695 174.700 -0.065 0.000 0.977 52 T CA -0.250 61.809 62.100 -0.069 0.000 1.126 52 T CB 0.594 69.429 68.868 -0.056 0.000 0.916 52 T HN 0.213 nan 8.240 nan 0.000 0.529 53 L N 1.667 122.872 121.223 -0.031 0.000 2.365 53 L HA 0.453 4.793 4.340 0.000 0.000 0.267 53 L C 0.814 177.685 176.870 0.001 0.000 1.033 53 L CA -1.149 53.689 54.840 -0.003 0.000 0.802 53 L CB 1.202 43.274 42.059 0.021 0.000 1.267 53 L HN 0.592 nan 8.230 nan 0.000 0.457 54 S N 0.413 116.128 115.700 0.024 0.000 2.573 54 S HA -0.036 4.434 4.470 0.000 0.000 0.277 54 S C 0.780 175.384 174.600 0.006 0.000 1.346 54 S CA -0.375 57.835 58.200 0.017 0.000 1.034 54 S CB 0.756 63.981 63.200 0.042 0.000 0.879 54 S HN 0.687 nan 8.310 nan 0.000 0.528 55 N N 1.110 119.805 118.700 -0.009 0.000 2.207 55 N HA -0.051 4.689 4.740 0.000 0.000 0.182 55 N C 0.016 175.523 175.510 -0.005 0.000 1.020 55 N CA 1.144 54.187 53.050 -0.011 0.000 0.858 55 N CB 0.112 38.585 38.487 -0.022 0.000 0.991 55 N HN 0.446 nan 8.380 nan 0.000 0.427 56 K N 0.132 120.529 120.400 -0.005 0.000 2.640 56 K HA 0.331 4.652 4.320 0.000 0.000 0.245 56 K C -1.882 174.712 176.600 -0.009 0.000 0.962 56 K CA -0.579 55.704 56.287 -0.007 0.000 0.896 56 K CB 0.787 33.279 32.500 -0.013 0.000 1.147 56 K HN 0.097 nan 8.250 nan 0.000 0.445 57 L N 6.785 128.003 121.223 -0.007 0.000 2.283 57 L HA 0.475 4.815 4.340 0.000 0.000 0.287 57 L C -2.127 174.711 176.870 -0.053 0.000 1.073 57 L CA -1.368 53.459 54.840 -0.021 0.000 0.822 57 L CB 0.285 42.346 42.059 0.003 0.000 1.186 57 L HN 0.547 nan 8.230 nan 0.000 0.436 58 P HA 0.064 nan 4.420 nan 0.000 0.267 58 P C -1.223 175.997 177.300 -0.134 0.000 1.209 58 P CA 0.007 63.055 63.100 -0.087 0.000 0.763 58 P CB 0.986 32.639 31.700 -0.078 0.000 0.816 59 V N 6.139 125.977 119.914 -0.127 0.000 2.462 59 V HA 0.276 4.396 4.120 0.000 0.000 0.288 59 V C -2.087 173.913 176.094 -0.156 0.000 1.020 59 V CA -1.598 60.596 62.300 -0.178 0.000 0.857 59 V CB 1.655 33.385 31.823 -0.154 0.000 1.013 59 V HN 0.488 nan 8.190 nan 0.000 0.431 60 P HA 0.433 nan 4.420 nan 0.000 0.289 60 P C -0.674 176.508 177.300 -0.197 0.000 1.299 60 P CA -0.522 62.428 63.100 -0.250 0.000 0.766 60 P CB 0.723 32.287 31.700 -0.227 0.000 1.226 61 S N -1.370 114.194 115.700 -0.228 0.000 2.733 61 S HA 0.462 4.932 4.470 0.000 0.000 0.294 61 S C -0.252 174.326 174.600 -0.037 0.000 1.149 61 S CA -0.306 57.814 58.200 -0.134 0.000 1.034 61 S CB -0.060 63.038 63.200 -0.170 0.000 1.015 61 S HN 0.338 nan 8.310 nan 0.000 0.486 62 T N 2.668 117.245 114.554 0.037 0.000 3.080 62 T HA 0.260 4.610 4.350 0.000 0.000 0.280 62 T C 0.055 174.817 174.700 0.103 0.000 0.926 62 T CA -0.338 61.849 62.100 0.145 0.000 0.883 62 T CB 0.029 68.970 68.868 0.121 0.000 1.194 62 T HN 0.527 nan 8.240 nan 0.000 0.541 63 N N 3.304 122.038 118.700 0.057 0.000 2.462 63 N HA 0.186 4.926 4.740 0.000 0.000 0.242 63 N C -2.093 173.442 175.510 0.042 0.000 1.010 63 N CA -1.779 51.295 53.050 0.040 0.000 0.939 63 N CB 1.982 40.480 38.487 0.020 0.000 1.127 63 N HN 0.048 nan 8.380 nan 0.000 0.509 64 P HA -0.016 nan 4.420 nan 0.000 0.239 64 P C 1.158 178.470 177.300 0.020 0.000 1.184 64 P CA 0.467 63.596 63.100 0.049 0.000 0.760 64 P CB 0.470 32.203 31.700 0.055 0.000 0.884 65 I N -0.966 119.608 120.570 0.006 0.000 3.645 65 I HA 0.031 4.201 4.170 0.000 0.000 0.300 65 I C 0.853 176.957 176.117 -0.021 0.000 1.260 65 I CA -0.446 60.843 61.300 -0.018 0.000 1.365 65 I CB 0.176 38.169 38.000 -0.012 0.000 1.077 65 I HN -0.160 nan 8.210 nan 0.000 0.439 66 L N 1.910 123.131 121.223 -0.003 0.000 2.742 66 L HA -0.153 4.188 4.340 0.000 0.000 0.297 66 L C 0.088 176.957 176.870 -0.002 0.000 1.238 66 L CA 1.280 56.120 54.840 0.000 0.000 0.895 66 L CB 0.027 42.090 42.059 0.008 0.000 1.166 66 L HN 0.063 nan 8.230 nan 0.000 0.494 67 T N 4.611 119.166 114.554 0.002 0.000 2.780 67 T HA 0.173 4.523 4.350 0.000 0.000 0.294 67 T C 0.237 174.959 174.700 0.036 0.000 0.949 67 T CA -0.308 61.800 62.100 0.012 0.000 1.074 67 T CB 0.256 69.133 68.868 0.015 0.000 0.910 67 T HN 0.734 nan 8.240 nan 0.000 0.501 68 T N 5.196 119.790 114.554 0.066 0.000 2.769 68 T HA 0.077 4.427 4.350 0.000 0.000 0.293 68 T C 0.375 175.134 174.700 0.099 0.000 0.931 68 T CA -0.254 61.909 62.100 0.105 0.000 1.139 68 T CB 0.176 69.151 68.868 0.178 0.000 0.881 68 T HN 0.412 nan 8.240 nan 0.000 0.532 69 E N 5.680 125.898 120.200 0.030 0.000 2.081 69 E HA 0.232 4.583 4.350 0.000 0.000 0.281 69 E C -1.902 174.619 176.600 -0.132 0.000 0.986 69 E CA -1.965 54.416 56.400 -0.032 0.000 0.796 69 E CB 1.075 30.761 29.700 -0.024 0.000 1.085 69 E HN 0.477 nan 8.360 nan 0.000 0.398 70 P HA 0.238 nan 4.420 nan 0.000 0.274 70 P C -0.193 176.943 177.300 -0.272 0.000 1.256 70 P CA -0.602 62.182 63.100 -0.527 0.000 0.795 70 P CB 0.945 31.964 31.700 -1.136 0.000 1.038 71 I N 1.219 121.653 120.570 -0.227 0.000 2.312 71 I HA 0.108 4.278 4.170 0.000 0.000 0.291 71 I C 0.625 176.677 176.117 -0.109 0.000 1.031 71 I CA -0.305 60.920 61.300 -0.125 0.000 1.293 71 I CB 0.625 38.573 38.000 -0.086 0.000 1.403 71 I HN 0.138 nan 8.210 nan 0.000 0.484 72 V N 3.531 123.398 119.914 -0.078 0.000 2.994 72 V HA 1.111 5.231 4.120 0.000 0.000 0.318 72 V C 0.088 176.165 176.094 -0.029 0.000 1.085 72 V CA -0.455 61.815 62.300 -0.051 0.000 0.998 72 V CB 1.455 33.252 31.823 -0.043 0.000 1.063 72 V HN 0.827 nan 8.190 nan 0.000 0.447 73 G N 1.054 109.844 108.800 -0.016 0.000 2.623 73 G HA2 0.654 4.614 3.960 0.000 0.000 0.290 73 G HA3 0.654 4.614 3.960 0.000 0.000 0.290 73 G C -2.303 172.597 174.900 -0.001 0.000 1.437 73 G CA -0.167 44.928 45.100 -0.008 0.000 0.798 73 G HN 0.622 nan 8.290 nan 0.000 0.488 74 P HA 0.165 nan 4.420 nan 0.000 0.235 74 P C 1.099 178.405 177.300 0.008 0.000 1.177 74 P CA 1.032 64.135 63.100 0.006 0.000 0.785 74 P CB 0.730 32.433 31.700 0.005 0.000 0.885 75 A N -0.763 122.061 122.820 0.008 0.000 2.387 75 A HA 0.638 4.958 4.320 0.000 0.000 0.234 75 A C 0.986 178.578 177.584 0.013 0.000 1.253 75 A CA 0.237 52.280 52.037 0.011 0.000 0.894 75 A CB -0.067 18.938 19.000 0.009 0.000 0.963 75 A HN 0.328 nan 8.150 nan 0.000 0.508 76 A N -0.999 121.829 122.820 0.013 0.000 2.569 76 A HA 0.688 5.008 4.320 0.000 0.000 0.290 76 A C -1.007 176.590 177.584 0.022 0.000 1.136 76 A CA -0.578 51.469 52.037 0.017 0.000 0.710 76 A CB 0.546 19.554 19.000 0.013 0.000 1.303 76 A HN 0.618 nan 8.150 nan 0.000 0.413 77 L N 0.827 122.069 121.223 0.032 0.000 2.418 77 L HA 0.558 4.898 4.340 0.000 0.000 0.265 77 L C -2.266 174.627 176.870 0.038 0.000 1.143 77 L CA -1.461 53.406 54.840 0.045 0.000 0.809 77 L CB 0.325 42.421 42.059 0.062 0.000 1.124 77 L HN 0.411 nan 8.230 nan 0.000 0.456 78 P HA 0.062 nan 4.420 nan 0.000 0.264 78 P C -1.245 176.050 177.300 -0.009 0.000 1.193 78 P CA 0.056 63.144 63.100 -0.020 0.000 0.763 78 P CB 0.553 32.248 31.700 -0.008 0.000 0.810 79 V N 5.366 125.224 119.914 -0.094 0.000 2.427 79 V HA 0.229 4.349 4.120 0.000 0.000 0.286 79 V C -0.474 175.526 176.094 -0.157 0.000 1.034 79 V CA -0.331 61.949 62.300 -0.034 0.000 0.893 79 V CB 0.683 32.493 31.823 -0.021 0.000 0.982 79 V HN 0.409 nan 8.190 nan 0.000 0.452 80 Y N 6.499 126.809 120.300 0.016 0.000 2.593 80 Y HA 0.352 4.902 4.550 0.000 0.000 0.331 80 Y C -1.754 174.148 175.900 0.003 0.000 0.986 80 Y CA -2.617 55.493 58.100 0.017 0.000 1.262 80 Y CB 1.094 39.570 38.460 0.027 0.000 1.098 80 Y HN 0.492 nan 8.280 nan 0.000 0.506 81 P HA -0.073 nan 4.420 nan 0.000 0.264 81 P C -0.125 177.201 177.300 0.043 0.000 1.183 81 P CA 0.297 63.411 63.100 0.023 0.000 0.763 81 P CB 1.430 33.133 31.700 0.005 0.000 0.807 82 S N 3.359 119.051 115.700 -0.015 0.000 2.549 82 S HA 0.455 4.925 4.470 0.000 0.000 0.297 82 S C -1.518 173.072 174.600 -0.017 0.000 1.115 82 S CA -1.805 56.382 58.200 -0.022 0.000 1.059 82 S CB 1.073 64.237 63.200 -0.060 0.000 1.046 82 S HN 0.314 nan 8.310 nan 0.000 0.506 83 P HA 0.096 nan 4.420 nan 0.000 0.237 83 P C 0.163 177.513 177.300 0.082 0.000 1.178 83 P CA 0.183 63.339 63.100 0.093 0.000 0.766 83 P CB -0.053 31.735 31.700 0.146 0.000 0.876 84 L N 0.994 122.197 121.223 -0.032 0.000 2.490 84 L HA 0.037 4.377 4.340 0.000 0.000 0.274 84 L C 0.987 177.962 176.870 0.175 0.000 1.201 84 L CA -0.459 54.347 54.840 -0.057 0.000 0.869 84 L CB -0.376 41.591 42.059 -0.154 0.000 1.123 84 L HN 0.048 nan 8.230 nan 0.000 0.484 85 Y N 0.464 120.830 120.300 0.110 0.000 2.458 85 Y HA 0.409 4.959 4.550 0.000 0.000 0.322 85 Y C 1.310 177.207 175.900 -0.005 0.000 1.259 85 Y CA -1.189 56.951 58.100 0.066 0.000 1.302 85 Y CB 0.412 38.770 38.460 -0.170 0.000 1.314 85 Y HN 0.409 nan 8.280 nan 0.000 0.509 86 R N 0.091 120.646 120.500 0.092 0.000 2.080 86 R HA -0.171 4.169 4.340 0.000 0.000 0.236 86 R C 0.213 176.437 176.300 -0.126 0.000 1.137 86 R CA 2.309 58.286 56.100 -0.205 0.000 0.943 86 R CB -0.357 29.904 30.300 -0.065 0.000 0.846 86 R HN 0.907 nan 8.270 nan 0.000 0.431 87 D N 0.728 121.152 120.400 0.040 0.000 2.319 87 D HA 0.021 4.661 4.640 0.000 0.000 0.230 87 D C 0.224 176.486 176.300 -0.064 0.000 1.094 87 D CA -0.030 54.019 54.000 0.081 0.000 0.856 87 D CB -0.138 40.699 40.800 0.061 0.000 0.915 87 D HN 0.230 nan 8.370 nan 0.000 0.517 88 L N 1.017 122.008 121.223 -0.386 0.000 2.525 88 L HA -0.014 4.326 4.340 0.000 0.000 0.278 88 L C -0.174 176.439 176.870 -0.428 0.000 1.218 88 L CA 0.524 55.002 54.840 -0.604 0.000 0.878 88 L CB 0.352 41.777 42.059 -1.056 0.000 1.127 88 L HN -0.098 nan 8.230 nan 0.000 0.492 89 Q N 2.833 122.552 119.800 -0.136 0.000 2.397 89 Q HA 0.325 4.665 4.340 0.000 0.000 0.275 89 Q C -0.478 175.600 176.000 0.130 0.000 1.090 89 Q CA -0.765 55.077 55.803 0.066 0.000 0.809 89 Q CB 2.124 31.070 28.738 0.346 0.000 1.362 89 Q HN 0.788 nan 8.270 nan 0.000 0.431 90 T N -1.448 113.202 114.554 0.160 0.000 2.791 90 T HA 0.018 4.368 4.350 0.000 0.000 0.323 90 T C 0.589 175.448 174.700 0.265 0.000 1.082 90 T CA 0.085 62.275 62.100 0.150 0.000 1.084 90 T CB 0.202 69.059 68.868 -0.018 0.000 0.992 90 T HN 0.888 nan 8.240 nan 0.000 0.547 91 N N -0.926 117.867 118.700 0.154 0.000 2.235 91 N HA 0.146 4.886 4.740 0.000 0.000 0.231 91 N C -0.452 175.048 175.510 -0.016 0.000 1.177 91 N CA -0.757 52.326 53.050 0.054 0.000 0.874 91 N CB 0.620 39.093 38.487 -0.023 0.000 1.097 91 N HN 0.772 nan 8.380 nan 0.000 0.518 92 T N -0.792 113.794 114.554 0.053 0.000 2.840 92 T HA 0.406 4.756 4.350 0.000 0.000 0.287 92 T C -3.082 171.322 174.700 -0.495 0.000 0.991 92 T CA -1.910 60.083 62.100 -0.178 0.000 0.964 92 T CB 2.432 71.159 68.868 -0.234 0.000 0.954 92 T HN -0.085 nan 8.240 nan 0.000 0.438 93 P HA 0.166 nan 4.420 nan 0.000 0.269 93 P C 1.493 178.312 177.300 -0.801 0.000 1.209 93 P CA -0.632 61.750 63.100 -1.197 0.000 0.776 93 P CB 0.874 32.008 31.700 -0.943 0.000 0.876 94 I N -0.380 119.676 120.570 -0.856 0.000 2.567 94 I HA -0.210 3.960 4.170 0.000 0.000 0.257 94 I C 1.151 177.054 176.117 -0.357 0.000 1.184 94 I CA 1.354 62.216 61.300 -0.730 0.000 1.451 94 I CB -0.940 36.550 38.000 -0.851 0.000 1.089 94 I HN 0.164 nan 8.210 nan 0.000 0.441 95 E N 0.916 120.893 120.200 -0.373 0.000 2.347 95 E HA 0.109 4.459 4.350 0.000 0.000 0.196 95 E C 0.207 176.671 176.600 -0.228 0.000 1.008 95 E CA 0.563 56.814 56.400 -0.248 0.000 0.852 95 E CB 0.056 29.591 29.700 -0.275 0.000 0.783 95 E HN 0.353 nan 8.360 nan 0.000 0.505 99 Y N -0.013 120.390 120.300 0.172 0.000 2.550 99 Y HA 0.189 4.739 4.550 0.000 0.000 0.343 99 Y C 2.379 178.338 175.900 0.098 0.000 1.245 99 Y CA 0.233 58.391 58.100 0.097 0.000 1.462 99 Y CB 0.611 39.065 38.460 -0.010 0.000 1.340 99 Y HN 0.774 nan 8.280 nan 0.000 0.604 100 C N -1.797 117.642 119.300 0.231 0.000 2.481 100 C HA -0.041 4.419 4.460 0.000 0.000 0.275 100 C C 1.147 176.200 174.990 0.106 0.000 1.419 100 C CA 0.426 59.532 59.018 0.146 0.000 1.773 100 C CB -1.214 26.597 27.740 0.119 0.000 1.862 100 C HN 0.908 nan 8.230 nan 0.000 0.530 101 D N -0.203 120.263 120.400 0.111 0.000 2.363 101 D HA 0.109 4.749 4.640 0.000 0.000 0.214 101 D C 0.491 176.854 176.300 0.106 0.000 1.093 101 D CA 0.381 54.425 54.000 0.073 0.000 0.837 101 D CB -0.451 40.355 40.800 0.010 0.000 0.948 101 D HN 0.741 nan 8.370 nan 0.000 0.507 102 Q N 0.895 120.788 119.800 0.155 0.000 2.269 102 Q HA 0.403 4.743 4.340 0.000 0.000 0.263 102 Q C -1.196 174.864 176.000 0.101 0.000 0.983 102 Q CA -0.446 55.417 55.803 0.101 0.000 0.777 102 Q CB 1.593 30.383 28.738 0.086 0.000 1.273 102 Q HN 0.136 nan 8.270 nan 0.000 0.440 103 S N 2.177 117.902 115.700 0.041 0.000 2.767 103 S HA 0.653 5.123 4.470 0.000 0.000 0.300 103 S C -0.334 174.247 174.600 -0.033 0.000 1.123 103 S CA -0.656 57.562 58.200 0.029 0.000 0.992 103 S CB 0.659 63.906 63.200 0.078 0.000 1.138 103 S HN 0.418 nan 8.310 nan 0.000 0.550 104 F N 1.471 121.507 119.950 0.144 0.000 2.384 104 F HA 0.413 4.940 4.527 0.000 0.000 0.338 104 F C 1.180 177.021 175.800 0.068 0.000 1.103 104 F CA -0.788 57.283 58.000 0.119 0.000 1.157 104 F CB 0.774 39.770 39.000 -0.007 0.000 1.167 104 F HN 0.284 nan 8.300 nan 0.000 0.529 105 K N 3.482 124.023 120.400 0.236 0.000 2.440 105 K HA 0.078 4.398 4.320 0.000 0.000 0.270 105 K C -2.344 174.330 176.600 0.124 0.000 0.980 105 K CA -1.221 55.150 56.287 0.140 0.000 0.953 105 K CB -0.307 32.263 32.500 0.118 0.000 0.925 105 K HN 0.310 nan 8.250 nan 0.000 0.497 106 P HA 0.038 nan 4.420 nan 0.000 0.271 106 P C -0.472 176.855 177.300 0.044 0.000 1.218 106 P CA 0.096 63.227 63.100 0.053 0.000 0.780 106 P CB 0.762 32.484 31.700 0.038 0.000 0.901 107 Q N -1.799 118.016 119.800 0.026 0.000 2.464 107 Q HA -0.097 4.244 4.340 0.000 0.000 0.246 107 Q C -0.469 175.543 176.000 0.020 0.000 0.763 107 Q CA 1.106 56.922 55.803 0.021 0.000 1.233 107 Q CB -2.820 25.934 28.738 0.027 0.000 1.361 107 Q HN 0.563 nan 8.270 nan 0.000 0.699 108 T N 0.635 115.194 114.554 0.008 0.000 2.869 108 T HA 0.514 4.864 4.350 0.000 0.000 0.295 108 T C 0.855 175.504 174.700 -0.085 0.000 0.987 108 T CA -0.625 61.462 62.100 -0.022 0.000 1.109 108 T CB 0.572 69.420 68.868 -0.034 0.000 0.932 108 T HN 0.204 nan 8.240 nan 0.000 0.518 109 L N 2.777 123.964 121.223 -0.060 0.000 2.483 109 L HA 0.097 4.437 4.340 0.000 0.000 0.275 109 L C 2.221 178.902 176.870 -0.316 0.000 1.220 109 L CA -0.127 54.688 54.840 -0.042 0.000 0.833 109 L CB 0.270 42.405 42.059 0.126 0.000 1.102 109 L HN 0.775 nan 8.230 nan 0.000 0.490 110 Q N 1.691 121.196 119.800 -0.492 0.000 2.170 110 Q HA -0.099 4.242 4.340 0.000 0.000 0.203 110 Q C -0.137 175.088 176.000 -1.292 0.000 0.976 110 Q CA 1.458 56.727 55.803 -0.889 0.000 0.858 110 Q CB 0.196 28.400 28.738 -0.889 0.000 0.907 110 Q HN 0.547 nan 8.270 nan 0.000 0.433 111 F N 1.827 121.153 119.950 -1.041 0.000 2.550 111 F HA 0.413 4.940 4.527 0.000 0.000 0.348 111 F C -2.148 173.500 175.800 -0.253 0.000 1.219 111 F CA -2.559 55.054 58.000 -0.644 0.000 1.203 111 F CB 1.259 39.826 39.000 -0.721 0.000 1.436 111 F HN 0.036 nan 8.300 nan 0.000 0.541 112 P HA -0.038 nan 4.420 nan 0.000 0.272 112 P C -0.136 177.220 177.300 0.094 0.000 1.240 112 P CA -0.038 63.053 63.100 -0.015 0.000 0.791 112 P CB 0.955 32.562 31.700 -0.155 0.000 0.978 113 H N 1.882 120.989 119.070 0.062 0.000 2.679 113 H HA 0.039 4.596 4.556 0.000 0.000 0.369 113 H C 1.679 177.025 175.328 0.030 0.000 1.178 113 H CA 0.202 56.268 56.048 0.031 0.000 1.419 113 H CB 0.976 30.732 29.762 -0.010 0.000 1.458 113 H HN 0.429 nan 8.280 nan 0.000 0.605 114 R N 2.200 122.479 120.500 -0.370 0.000 2.159 114 R HA -0.152 4.188 4.340 0.000 0.000 0.237 114 R C 1.458 177.903 176.300 0.242 0.000 1.131 114 R CA 1.668 57.803 56.100 0.059 0.000 0.982 114 R CB -0.681 29.638 30.300 0.031 0.000 0.868 114 R HN 0.717 nan 8.270 nan 0.000 0.453 115 H N 0.704 120.008 119.070 0.390 0.000 2.319 115 H HA -0.103 4.453 4.556 0.000 0.000 0.297 115 H C 1.865 177.323 175.328 0.218 0.000 1.097 115 H CA 1.961 58.187 56.048 0.297 0.000 1.285 115 H CB -0.047 29.864 29.762 0.248 0.000 1.368 115 H HN 0.252 nan 8.280 nan 0.000 0.495 116 T N 1.122 115.874 114.554 0.329 0.000 2.720 116 T HA -0.130 4.220 4.350 0.000 0.000 0.268 116 T C 1.927 176.773 174.700 0.244 0.000 1.037 116 T CA 1.226 63.474 62.100 0.248 0.000 1.144 116 T CB -0.047 68.924 68.868 0.171 0.000 0.864 116 T HN 0.217 nan 8.240 nan 0.000 0.444 117 I N 1.322 121.958 120.570 0.110 0.000 2.406 117 I HA -0.046 4.124 4.170 0.000 0.000 0.249 117 I C 2.446 178.594 176.117 0.050 0.000 1.122 117 I CA 1.117 62.371 61.300 -0.076 0.000 1.431 117 I CB -1.339 36.200 38.000 -0.768 0.000 1.087 117 I HN 0.349 nan 8.210 nan 0.000 0.424 118 Q N 0.547 120.485 119.800 0.230 0.000 2.084 118 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 118 Q C 2.131 178.279 176.000 0.247 0.000 0.978 118 Q CA 1.677 57.676 55.803 0.327 0.000 0.844 118 Q CB -0.102 28.870 28.738 0.390 0.000 0.898 118 Q HN 0.366 nan 8.270 nan 0.000 0.426 119 E N 0.169 120.508 120.200 0.233 0.000 2.106 119 E HA -0.207 4.143 4.350 0.000 0.000 0.192 119 E C 1.542 178.240 176.600 0.163 0.000 0.984 119 E CA 1.039 57.547 56.400 0.181 0.000 0.806 119 E CB -0.284 29.519 29.700 0.172 0.000 0.750 119 E HN 0.416 nan 8.360 nan 0.000 0.458 120 Y N 0.877 121.218 120.300 0.067 0.000 2.070 120 Y HA -0.272 4.278 4.550 0.000 0.000 0.280 120 Y C 2.255 178.173 175.900 0.029 0.000 1.148 120 Y CA 2.319 60.421 58.100 0.003 0.000 1.125 120 Y CB -0.194 38.244 38.460 -0.037 0.000 0.975 120 Y HN 0.071 nan 8.280 nan 0.000 0.492 121 Q N 0.305 120.225 119.800 0.200 0.000 2.096 121 Q HA -0.261 4.079 4.340 0.000 0.000 0.204 121 Q C 2.435 178.515 176.000 0.134 0.000 0.982 121 Q CA 1.940 57.835 55.803 0.153 0.000 0.850 121 Q CB -0.602 28.239 28.738 0.172 0.000 0.901 121 Q HN 0.527 nan 8.270 nan 0.000 0.422 122 R N 0.157 120.729 120.500 0.121 0.000 2.094 122 R HA -0.163 4.177 4.340 0.000 0.000 0.239 122 R C 2.202 178.527 176.300 0.041 0.000 1.137 122 R CA 1.374 57.527 56.100 0.089 0.000 0.943 122 R CB -0.157 30.197 30.300 0.091 0.000 0.850 122 R HN 0.171 nan 8.270 nan 0.000 0.433 123 I N 0.101 120.674 120.570 0.004 0.000 2.179 123 I HA -0.284 3.886 4.170 0.000 0.000 0.242 123 I C 2.228 178.315 176.117 -0.049 0.000 1.088 123 I CA 1.338 62.611 61.300 -0.045 0.000 1.357 123 I CB -1.316 36.620 38.000 -0.105 0.000 1.051 123 I HN 0.257 nan 8.210 nan 0.000 0.409 124 Y N 1.801 121.986 120.300 -0.190 0.000 2.181 124 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 124 Y C 2.559 178.404 175.900 -0.091 0.000 1.146 124 Y CA 1.906 59.909 58.100 -0.161 0.000 1.164 124 Y CB -0.204 38.180 38.460 -0.126 0.000 0.982 124 Y HN 0.132 nan 8.280 nan 0.000 0.515 125 A N -0.485 122.354 122.820 0.031 0.000 2.016 125 A HA -0.146 4.174 4.320 0.000 0.000 0.217 125 A C 2.126 179.683 177.584 -0.045 0.000 1.162 125 A CA 1.126 53.154 52.037 -0.014 0.000 0.662 125 A CB -0.760 18.282 19.000 0.069 0.000 0.812 125 A HN 0.627 nan 8.150 nan 0.000 0.450 126 Q N 0.417 120.194 119.800 -0.038 0.000 2.082 126 Q HA -0.186 4.154 4.340 0.000 0.000 0.211 126 Q C -0.732 175.245 176.000 -0.037 0.000 1.002 126 Q CA 2.700 58.483 55.803 -0.032 0.000 0.868 126 Q CB -0.815 27.905 28.738 -0.031 0.000 0.931 126 Q HN 0.533 nan 8.270 nan 0.000 0.414 127 P HA -0.138 nan 4.420 nan 0.000 0.228 127 P C 0.586 177.922 177.300 0.061 0.000 1.151 127 P CA 1.117 64.204 63.100 -0.022 0.000 0.770 127 P CB 0.006 31.672 31.700 -0.057 0.000 0.786 128 L N -1.420 119.827 121.223 0.041 0.000 2.607 128 L HA 0.124 4.464 4.340 0.000 0.000 0.228 128 L C 2.447 179.392 176.870 0.124 0.000 1.123 128 L CA -0.053 54.889 54.840 0.170 0.000 0.890 128 L CB -0.457 41.620 42.059 0.030 0.000 1.103 128 L HN -0.116 nan 8.230 nan 0.000 0.468 129 L N 1.172 122.407 121.223 0.021 0.000 2.081 129 L HA -0.158 4.182 4.340 0.000 0.000 0.212 129 L C -0.057 176.762 176.870 -0.086 0.000 1.080 129 L CA 1.495 56.321 54.840 -0.024 0.000 0.754 129 L CB -1.603 40.436 42.059 -0.033 0.000 0.893 129 L HN 0.290 nan 8.230 nan 0.000 0.433 130 P HA -0.142 nan 4.420 nan 0.000 0.229 130 P C 1.159 178.194 177.300 -0.442 0.000 1.160 130 P CA 1.282 64.176 63.100 -0.344 0.000 0.777 130 P CB 0.034 31.450 31.700 -0.472 0.000 0.814 131 F N -0.333 119.565 119.950 -0.087 0.000 2.776 131 F HA 0.243 4.770 4.527 0.000 0.000 0.300 131 F C 1.514 177.228 175.800 -0.144 0.000 1.116 131 F CA -0.033 57.906 58.000 -0.102 0.000 1.375 131 F CB -0.210 38.736 39.000 -0.090 0.000 1.109 131 F HN -0.243 nan 8.300 nan 0.000 0.585 132 I N 0.476 121.040 120.570 -0.009 0.000 2.428 132 I HA 0.211 4.381 4.170 0.000 0.000 0.296 132 I C -0.117 175.901 176.117 -0.166 0.000 0.985 132 I CA -0.762 60.483 61.300 -0.091 0.000 1.260 132 I CB 1.389 39.361 38.000 -0.047 0.000 1.389 132 I HN -0.202 nan 8.210 nan 0.000 0.484 133 K N 6.645 126.877 120.400 -0.280 0.000 2.300 133 K HA 0.483 4.803 4.320 0.000 0.000 0.264 133 K C -0.793 175.716 176.600 -0.152 0.000 1.083 133 K CA -0.384 55.737 56.287 -0.276 0.000 0.958 133 K CB 0.852 33.036 32.500 -0.527 0.000 1.318 133 K HN 0.439 nan 8.250 nan 0.000 0.448 134 L N 1.472 122.650 121.223 -0.075 0.000 2.453 134 L HA 0.238 4.578 4.340 0.000 0.000 0.261 134 L C 0.808 177.688 176.870 0.018 0.000 1.179 134 L CA -0.162 54.666 54.840 -0.020 0.000 0.813 134 L CB 0.631 42.687 42.059 -0.006 0.000 1.110 134 L HN 0.805 nan 8.230 nan 0.000 0.466 135 A N 1.462 124.308 122.820 0.043 0.000 2.466 135 A HA -0.154 4.166 4.320 0.000 0.000 0.295 135 A C 0.198 177.844 177.584 0.104 0.000 1.465 135 A CA 0.918 53.007 52.037 0.085 0.000 0.744 135 A CB -2.021 17.033 19.000 0.089 0.000 1.098 135 A HN 0.681 nan 8.150 nan 0.000 0.402 136 T N 0.536 115.150 114.554 0.101 0.000 3.143 136 T HA 0.420 4.770 4.350 0.000 0.000 0.312 136 T C -1.105 173.702 174.700 0.178 0.000 0.986 136 T CA -0.400 61.802 62.100 0.170 0.000 1.024 136 T CB 1.365 70.336 68.868 0.171 0.000 1.030 136 T HN 0.473 nan 8.240 nan 0.000 0.448 137 D N 2.572 123.087 120.400 0.192 0.000 2.280 137 D HA 0.356 4.996 4.640 0.000 0.000 0.243 137 D C -0.186 176.233 176.300 0.198 0.000 1.129 137 D CA -0.360 53.734 54.000 0.157 0.000 0.848 137 D CB 1.192 42.092 40.800 0.167 0.000 1.107 137 D HN 0.189 nan 8.370 nan 0.000 0.471 138 V N 6.245 126.247 119.914 0.146 0.000 2.455 138 V HA 0.086 4.206 4.120 0.000 0.000 0.273 138 V C 1.521 177.745 176.094 0.217 0.000 1.045 138 V CA -0.110 62.238 62.300 0.079 0.000 0.976 138 V CB 1.086 32.807 31.823 -0.171 0.000 0.993 138 V HN 0.577 nan 8.190 nan 0.000 0.475 139 L N 2.724 124.054 121.223 0.179 0.000 2.202 139 L HA 0.286 4.626 4.340 0.000 0.000 0.205 139 L C 0.640 177.687 176.870 0.295 0.000 1.083 139 L CA 0.878 55.842 54.840 0.206 0.000 0.790 139 L CB 0.130 42.263 42.059 0.123 0.000 0.942 139 L HN 0.689 nan 8.230 nan 0.000 0.452 140 D N -1.423 119.092 120.400 0.190 0.000 2.623 140 D HA 0.508 5.148 4.640 0.000 0.000 0.241 140 D C -1.384 174.892 176.300 -0.040 0.000 1.241 140 D CA -0.412 53.696 54.000 0.180 0.000 0.788 140 D CB 1.935 42.820 40.800 0.142 0.000 1.413 140 D HN -0.095 nan 8.370 nan 0.000 0.429 141 I N 1.707 122.249 120.570 -0.046 0.000 2.548 141 I HA 0.430 4.600 4.170 0.000 0.000 0.287 141 I C -0.952 175.263 176.117 0.164 0.000 1.103 141 I CA -0.647 60.604 61.300 -0.081 0.000 1.049 141 I CB 1.970 39.716 38.000 -0.425 0.000 1.232 141 I HN 0.413 nan 8.210 nan 0.000 0.429 142 E N 5.112 125.477 120.200 0.274 0.000 2.392 142 E HA 0.450 4.800 4.350 0.000 0.000 0.279 142 E C -1.562 175.075 176.600 0.061 0.000 0.964 142 E CA -1.235 55.315 56.400 0.249 0.000 0.777 142 E CB 2.081 31.847 29.700 0.109 0.000 1.249 142 E HN 0.131 nan 8.360 nan 0.000 0.449 143 K N 1.825 122.014 120.400 -0.351 0.000 2.316 143 K HA 0.309 4.630 4.320 0.000 0.000 0.289 143 K C -1.046 175.374 176.600 -0.300 0.000 1.070 143 K CA -0.435 55.439 56.287 -0.688 0.000 0.928 143 K CB 1.032 32.961 32.500 -0.951 0.000 1.039 143 K HN 0.391 nan 8.250 nan 0.000 0.480 144 K N 3.168 123.433 120.400 -0.225 0.000 2.397 144 K HA 0.231 4.551 4.320 0.000 0.000 0.253 144 K C -0.612 175.912 176.600 -0.128 0.000 0.932 144 K CA -0.236 55.977 56.287 -0.124 0.000 0.795 144 K CB 0.849 33.312 32.500 -0.063 0.000 1.159 144 K HN 0.548 nan 8.250 nan 0.000 0.424 145 D N 1.550 121.889 120.400 -0.102 0.000 3.608 145 D HA -0.251 4.389 4.640 0.000 0.000 0.152 145 D C 0.778 177.007 176.300 -0.118 0.000 0.971 145 D CA 2.123 56.070 54.000 -0.089 0.000 1.072 145 D CB -0.976 39.785 40.800 -0.066 0.000 0.507 145 D HN 0.695 nan 8.370 nan 0.000 0.520 146 G N -0.644 108.094 108.800 -0.103 0.000 3.189 146 G HA2 0.424 4.384 3.960 0.000 0.000 0.225 146 G HA3 0.424 4.384 3.960 0.000 0.000 0.225 146 G C 0.156 174.971 174.900 -0.141 0.000 1.159 146 G CA 0.928 45.961 45.100 -0.112 0.000 0.763 146 G HN 0.293 nan 8.290 nan 0.000 0.549 147 S N -1.568 114.033 115.700 -0.166 0.000 2.806 147 S HA 0.613 5.083 4.470 0.000 0.000 0.306 147 S C -1.738 172.721 174.600 -0.236 0.000 1.167 147 S CA -0.751 57.361 58.200 -0.147 0.000 0.847 147 S CB 1.080 64.266 63.200 -0.024 0.000 1.216 147 S HN 0.285 nan 8.310 nan 0.000 0.532 148 W N 1.375 122.681 121.300 0.010 0.000 2.361 148 W HA 0.586 5.246 4.660 -0.000 0.000 0.309 148 W C -0.891 175.660 176.519 0.054 0.000 1.122 148 W CA -0.481 56.871 57.345 0.011 0.000 1.208 148 W CB 0.895 30.341 29.460 -0.023 0.000 1.246 148 W HN 0.188 nan 8.180 nan 0.000 0.490 149 V N 5.627 125.684 119.914 0.239 0.000 2.318 149 V HA 0.189 4.309 4.120 0.000 0.000 0.271 149 V C -0.332 175.856 176.094 0.156 0.000 1.030 149 V CA -0.981 61.424 62.300 0.174 0.000 0.844 149 V CB 0.911 32.786 31.823 0.085 0.000 1.015 149 V HN 0.344 nan 8.190 nan 0.000 0.460 150 V N 5.344 125.359 119.914 0.169 0.000 2.364 150 V HA 0.490 4.610 4.120 0.000 0.000 0.272 150 V C 0.350 176.507 176.094 0.105 0.000 1.036 150 V CA 0.299 62.605 62.300 0.011 0.000 0.880 150 V CB 1.527 33.203 31.823 -0.246 0.000 0.991 150 V HN 0.876 nan 8.190 nan 0.000 0.460 151 T N 8.653 123.232 114.554 0.041 0.000 2.806 151 T HA 0.606 4.956 4.350 0.000 0.000 0.290 151 T C -0.892 173.853 174.700 0.076 0.000 0.966 151 T CA 0.234 62.349 62.100 0.025 0.000 1.060 151 T CB 0.486 69.359 68.868 0.008 0.000 0.927 151 T HN 0.899 nan 8.240 nan 0.000 0.485 152 Y N 0.265 120.577 120.300 0.020 0.000 2.479 152 Y HA 0.693 5.243 4.550 0.000 0.000 0.338 152 Y C -0.874 175.088 175.900 0.103 0.000 1.055 152 Y CA -1.394 56.739 58.100 0.055 0.000 1.023 152 Y CB 1.475 39.987 38.460 0.086 0.000 1.287 152 Y HN 0.389 nan 8.280 nan 0.000 0.447 153 K N 2.609 123.128 120.400 0.197 0.000 2.323 153 K HA 0.605 4.925 4.320 0.000 0.000 0.259 153 K C 0.110 176.841 176.600 0.218 0.000 0.947 153 K CA -0.848 55.519 56.287 0.135 0.000 0.819 153 K CB 1.465 34.019 32.500 0.090 0.000 1.109 153 K HN 1.118 nan 8.250 nan 0.000 0.429 154 G N 2.187 111.111 108.800 0.207 0.000 2.353 154 G HA2 -0.021 3.939 3.960 0.000 0.000 0.239 154 G HA3 -0.021 3.939 3.960 0.000 0.000 0.239 154 G C -0.179 174.812 174.900 0.152 0.000 1.295 154 G CA -0.024 45.191 45.100 0.192 0.000 0.884 154 G HN 0.561 nan 8.290 nan 0.000 0.537 155 T N 1.931 116.579 114.554 0.156 0.000 2.901 155 T HA 0.436 4.786 4.350 0.000 0.000 0.301 155 T C 0.138 174.909 174.700 0.118 0.000 1.012 155 T CA 0.480 62.675 62.100 0.160 0.000 1.135 155 T CB 0.244 69.237 68.868 0.207 0.000 0.936 155 T HN 0.745 nan 8.240 nan 0.000 0.539 156 K N 1.806 122.264 120.400 0.097 0.000 2.952 156 K HA 0.099 4.419 4.320 0.000 0.000 0.902 156 K C -0.678 175.956 176.600 0.056 0.000 0.888 156 K CA -0.301 56.027 56.287 0.069 0.000 0.874 156 K CB -0.662 31.877 32.500 0.065 0.000 2.737 156 K HN 0.804 nan 8.250 nan 0.000 0.243 157 A N 2.645 125.490 122.820 0.042 0.000 2.591 157 A HA 0.379 4.699 4.320 0.000 0.000 0.244 157 A C 1.413 179.017 177.584 0.033 0.000 1.031 157 A CA 1.808 53.865 52.037 0.033 0.000 0.767 157 A CB -0.677 18.337 19.000 0.023 0.000 0.942 157 A HN 1.945 nan 8.150 nan 0.000 0.514 158 G N 2.128 110.947 108.800 0.032 0.000 2.132 158 G HA2 -0.173 3.787 3.960 0.000 0.000 0.234 158 G HA3 -0.173 3.787 3.960 0.000 0.000 0.234 158 G C 0.378 175.297 174.900 0.032 0.000 0.989 158 G CA 0.298 45.415 45.100 0.028 0.000 0.676 158 G HN 1.181 nan 8.290 nan 0.000 0.522 159 S N 2.049 117.774 115.700 0.043 0.000 2.565 159 S HA 0.576 5.046 4.470 0.000 0.000 0.276 159 S C -1.454 173.167 174.600 0.035 0.000 1.326 159 S CA -0.420 57.809 58.200 0.048 0.000 1.045 159 S CB 1.623 64.867 63.200 0.072 0.000 0.918 159 S HN 0.450 nan 8.310 nan 0.000 0.505 160 P HA 0.388 nan 4.420 nan 0.000 0.288 160 P C -0.905 176.379 177.300 -0.027 0.000 1.267 160 P CA -0.670 62.430 63.100 0.001 0.000 0.815 160 P CB 0.546 32.245 31.700 -0.001 0.000 0.989 161 I N 1.639 122.184 120.570 -0.042 0.000 2.668 161 I HA 0.074 4.244 4.170 0.000 0.000 0.285 161 I C 1.306 177.322 176.117 -0.169 0.000 1.168 161 I CA 1.101 62.348 61.300 -0.090 0.000 1.424 161 I CB -0.204 37.763 38.000 -0.056 0.000 1.377 161 I HN 0.326 nan 8.210 nan 0.000 0.560 162 S N 6.088 121.567 115.700 -0.369 0.000 2.677 162 S HA 0.780 5.250 4.470 0.000 0.000 0.304 162 S C -0.734 173.519 174.600 -0.579 0.000 1.108 162 S CA -0.768 57.126 58.200 -0.510 0.000 0.944 162 S CB 1.116 63.884 63.200 -0.720 0.000 1.127 162 S HN 0.544 nan 8.310 nan 0.000 0.511 163 K N 1.329 121.554 120.400 -0.291 0.000 2.523 163 K HA 0.509 4.830 4.320 0.000 0.000 0.257 163 K C -1.983 174.711 176.600 0.156 0.000 0.932 163 K CA -0.816 55.446 56.287 -0.043 0.000 0.812 163 K CB 1.864 34.353 32.500 -0.017 0.000 1.326 163 K HN 0.590 nan 8.250 nan 0.000 0.433 164 D N 2.323 122.902 120.400 0.298 0.000 2.859 164 D HA 0.260 4.900 4.640 0.000 0.000 0.223 164 D C -0.781 175.609 176.300 0.149 0.000 1.218 164 D CA -0.523 53.613 54.000 0.226 0.000 0.850 164 D CB 2.155 43.184 40.800 0.381 0.000 1.656 164 D HN 0.386 nan 8.370 nan 0.000 0.484 165 I N -0.891 119.622 120.570 -0.095 0.000 2.488 165 I HA 0.666 4.836 4.170 0.000 0.000 0.299 165 I C -1.189 174.719 176.117 -0.349 0.000 0.984 165 I CA -0.214 61.051 61.300 -0.058 0.000 1.250 165 I CB 0.536 38.503 38.000 -0.055 0.000 1.389 165 I HN 0.223 nan 8.210 nan 0.000 0.488 166 F N 2.451 122.442 119.950 0.068 0.000 2.626 166 F HA 0.397 4.924 4.527 0.000 0.000 0.311 166 F C 1.021 176.852 175.800 0.053 0.000 1.088 166 F CA -0.664 57.357 58.000 0.035 0.000 0.949 166 F CB 1.630 40.626 39.000 -0.006 0.000 1.322 166 F HN 0.400 nan 8.300 nan 0.000 0.461 167 D N 0.756 121.252 120.400 0.159 0.000 2.162 167 D HA 0.175 4.815 4.640 0.000 0.000 0.203 167 D C 0.391 176.711 176.300 0.032 0.000 0.967 167 D CA 1.033 55.070 54.000 0.061 0.000 0.840 167 D CB 0.251 41.034 40.800 -0.030 0.000 0.972 167 D HN 0.417 nan 8.370 nan 0.000 0.482 168 A N -0.099 122.604 122.820 -0.194 0.000 2.527 168 A HA 0.639 4.959 4.320 0.000 0.000 0.293 168 A C -1.206 176.031 177.584 -0.577 0.000 1.117 168 A CA -0.521 51.148 52.037 -0.613 0.000 0.723 168 A CB 2.154 20.188 19.000 -1.609 0.000 1.313 168 A HN -0.098 nan 8.150 nan 0.000 0.411 169 V N 0.502 120.011 119.914 -0.674 0.000 2.733 169 V HA 0.650 4.770 4.120 0.000 0.000 0.306 169 V C -0.239 175.671 176.094 -0.306 0.000 1.084 169 V CA -0.470 61.479 62.300 -0.586 0.000 0.905 169 V CB 1.905 33.206 31.823 -0.871 0.000 1.010 169 V HN 0.950 nan 8.190 nan 0.000 0.424 170 S N 5.324 120.892 115.700 -0.219 0.000 2.530 170 S HA 0.660 5.130 4.470 0.000 0.000 0.322 170 S C -0.607 173.780 174.600 -0.355 0.000 1.085 170 S CA -0.503 57.582 58.200 -0.193 0.000 1.096 170 S CB 0.404 63.552 63.200 -0.086 0.000 0.988 170 S HN 0.556 nan 8.310 nan 0.000 0.466 171 I N 4.795 125.040 120.570 -0.542 0.000 2.312 171 I HA 0.285 4.455 4.170 0.000 0.000 0.291 171 I C -0.176 175.798 176.117 -0.237 0.000 1.031 171 I CA -0.432 60.569 61.300 -0.498 0.000 1.293 171 I CB 0.839 38.309 38.000 -0.883 0.000 1.403 171 I HN 0.671 nan 8.210 nan 0.000 0.484 172 C N 4.338 123.573 119.300 -0.108 0.000 2.887 172 C HA 0.107 4.567 4.460 0.000 0.000 0.240 172 C C 1.662 176.663 174.990 0.018 0.000 1.872 172 C CA -0.758 58.252 59.018 -0.014 0.000 1.626 172 C CB -1.427 26.299 27.740 -0.023 0.000 3.115 172 C HN 0.796 nan 8.230 nan 0.000 0.488 173 N N 1.319 120.044 118.700 0.042 0.000 2.521 173 N HA 0.118 4.858 4.740 0.000 0.000 0.188 173 N C 0.755 176.273 175.510 0.015 0.000 1.146 173 N CA 1.075 54.153 53.050 0.047 0.000 0.893 173 N CB -0.012 38.537 38.487 0.103 0.000 0.975 173 N HN 0.694 nan 8.380 nan 0.000 0.451 174 G N 1.023 109.825 108.800 0.002 0.000 2.785 174 G HA2 -0.240 3.720 3.960 0.000 0.000 0.685 174 G HA3 -0.240 3.720 3.960 0.000 0.000 0.685 174 G C -0.329 174.457 174.900 -0.190 0.000 1.480 174 G CA -0.003 45.008 45.100 -0.147 0.000 0.915 174 G HN 0.777 nan 8.290 nan 0.000 0.576 175 H N -0.431 118.371 119.070 -0.447 0.000 2.549 175 H HA 0.386 4.942 4.556 -0.000 0.000 0.253 175 H C -0.543 174.392 175.328 -0.654 0.000 1.170 175 H CA -0.358 55.328 56.048 -0.604 0.000 0.943 175 H CB 0.272 29.403 29.762 -1.051 0.000 1.849 175 H HN 0.501 nan 8.280 nan 0.000 0.603 176 Y N 0.651 120.665 120.300 -0.477 0.000 2.634 176 Y HA 0.312 4.862 4.550 -0.000 0.000 0.292 176 Y C 1.146 176.605 175.900 -0.735 0.000 0.996 176 Y CA -0.794 56.709 58.100 -0.995 0.000 1.165 176 Y CB 0.765 38.627 38.460 -0.997 0.000 1.194 176 Y HN 0.340 nan 8.280 nan 0.000 0.585 177 E N -0.657 119.550 120.200 0.010 0.000 2.280 177 E HA 0.188 4.538 4.350 0.000 0.000 0.197 177 E C -0.213 176.602 176.600 0.357 0.000 0.913 177 E CA 0.285 56.796 56.400 0.186 0.000 0.995 177 E CB 0.643 30.397 29.700 0.090 0.000 0.991 177 E HN -0.063 nan 8.360 nan 0.000 0.484 178 V N 4.916 125.001 119.914 0.286 0.000 2.415 178 V HA 0.124 4.244 4.120 0.000 0.000 0.267 178 V C -2.307 173.918 176.094 0.218 0.000 1.042 178 V CA -1.133 61.285 62.300 0.197 0.000 1.000 178 V CB 0.443 32.343 31.823 0.128 0.000 1.015 178 V HN 0.163 nan 8.190 nan 0.000 0.478 179 P HA 0.121 nan 4.420 nan 0.000 0.272 179 P C -1.163 175.999 177.300 -0.231 0.000 1.223 179 P CA -0.096 62.710 63.100 -0.491 0.000 0.784 179 P CB 0.334 31.502 31.700 -0.887 0.000 0.923 180 Y N 3.380 123.482 120.300 -0.330 0.000 2.345 180 Y HA 0.575 5.125 4.550 0.000 0.000 0.331 180 Y C -1.106 174.717 175.900 -0.128 0.000 0.959 180 Y CA -0.833 57.192 58.100 -0.126 0.000 1.204 180 Y CB 0.407 38.878 38.460 0.020 0.000 1.135 180 Y HN 0.191 nan 8.280 nan 0.000 0.477 181 I N 9.786 129.892 120.570 -0.772 0.000 2.448 181 I HA 0.330 4.500 4.170 0.000 0.000 0.281 181 I C -2.404 173.198 176.117 -0.859 0.000 1.027 181 I CA -2.274 58.516 61.300 -0.851 0.000 1.111 181 I CB 2.051 39.584 38.000 -0.779 0.000 1.236 181 I HN 0.462 nan 8.210 nan 0.000 0.452 182 P HA -0.083 nan 4.420 nan 0.000 0.265 182 P C -0.604 176.572 177.300 -0.206 0.000 1.193 182 P CA -0.078 62.779 63.100 -0.405 0.000 0.765 182 P CB 0.674 32.290 31.700 -0.140 0.000 0.823 183 N N 4.461 123.103 118.700 -0.097 0.000 2.402 183 N HA 0.055 4.795 4.740 0.000 0.000 0.259 183 N C -0.231 175.286 175.510 0.011 0.000 1.167 183 N CA 0.015 53.032 53.050 -0.055 0.000 0.949 183 N CB -0.238 38.233 38.487 -0.027 0.000 1.212 183 N HN 0.208 nan 8.380 nan 0.000 0.493 184 I N 1.513 122.114 120.570 0.052 0.000 3.062 184 I HA 0.197 4.367 4.170 0.000 0.000 0.318 184 I C 0.850 177.039 176.117 0.120 0.000 1.026 184 I CA -0.862 60.516 61.300 0.130 0.000 1.096 184 I CB 0.539 38.716 38.000 0.295 0.000 1.348 184 I HN 0.368 nan 8.210 nan 0.000 0.543 185 K N 1.938 122.407 120.400 0.115 0.000 2.363 185 K HA 0.354 4.674 4.320 0.000 0.000 0.289 185 K C 0.599 177.283 176.600 0.140 0.000 1.063 185 K CA 0.784 57.120 56.287 0.082 0.000 0.967 185 K CB -0.461 32.055 32.500 0.026 0.000 0.987 185 K HN 0.805 nan 8.250 nan 0.000 0.473 186 G N 3.763 112.622 108.800 0.099 0.000 2.160 186 G HA2 -0.280 3.680 3.960 0.000 0.000 0.251 186 G HA3 -0.280 3.680 3.960 0.000 0.000 0.251 186 G C 0.299 175.257 174.900 0.097 0.000 1.008 186 G CA 0.342 45.510 45.100 0.113 0.000 0.724 186 G HN 0.603 nan 8.290 nan 0.000 0.514 187 L N 0.163 121.382 121.223 -0.008 0.000 2.127 187 L HA 0.217 4.557 4.340 0.000 0.000 0.203 187 L C 2.199 178.963 176.870 -0.176 0.000 1.080 187 L CA 2.500 57.143 54.840 -0.328 0.000 0.768 187 L CB -0.430 41.424 42.059 -0.343 0.000 0.924 187 L HN 0.252 nan 8.230 nan 0.000 0.444 188 D N -0.152 120.193 120.400 -0.092 0.000 2.103 188 D HA -0.306 4.335 4.640 0.000 0.000 0.190 188 D C 1.949 178.233 176.300 -0.028 0.000 0.997 188 D CA 1.871 55.832 54.000 -0.065 0.000 0.833 188 D CB 0.035 40.808 40.800 -0.045 0.000 0.961 188 D HN 0.601 nan 8.370 nan 0.000 0.447 189 E N -1.130 119.074 120.200 0.007 0.000 2.038 189 E HA -0.239 4.111 4.350 0.000 0.000 0.195 189 E C 2.357 178.987 176.600 0.051 0.000 1.000 189 E CA 0.899 57.316 56.400 0.029 0.000 0.803 189 E CB -0.429 29.301 29.700 0.050 0.000 0.750 189 E HN 0.394 nan 8.360 nan 0.000 0.448 190 Y N 0.689 120.950 120.300 -0.065 0.000 2.151 190 Y HA -0.311 4.239 4.550 -0.001 0.000 0.284 190 Y C 1.980 177.824 175.900 -0.093 0.000 1.166 190 Y CA 2.041 60.103 58.100 -0.063 0.000 1.163 190 Y CB -0.423 37.974 38.460 -0.105 0.000 0.974 190 Y HN 0.158 nan 8.280 nan 0.000 0.511 191 A N 0.240 123.066 122.820 0.010 0.000 1.855 191 A HA -0.163 4.157 4.320 0.000 0.000 0.215 191 A C 2.183 179.715 177.584 -0.087 0.000 1.191 191 A CA 1.818 53.819 52.037 -0.059 0.000 0.613 191 A CB -0.548 18.421 19.000 -0.053 0.000 0.829 191 A HN 0.493 nan 8.150 nan 0.000 0.442 192 K N -0.169 120.194 120.400 -0.062 0.000 2.283 192 K HA 0.016 4.336 4.320 0.000 0.000 0.202 192 K C 2.132 178.694 176.600 -0.064 0.000 1.048 192 K CA 0.747 57.002 56.287 -0.053 0.000 0.948 192 K CB -0.239 32.240 32.500 -0.036 0.000 0.742 192 K HN 0.464 nan 8.250 nan 0.000 0.458 193 A N 0.964 123.731 122.820 -0.089 0.000 1.873 193 A HA -0.056 4.264 4.320 0.000 0.000 0.215 193 A C 1.097 178.616 177.584 -0.109 0.000 1.186 193 A CA 1.013 52.994 52.037 -0.095 0.000 0.616 193 A CB 0.222 19.154 19.000 -0.114 0.000 0.823 193 A HN 0.061 nan 8.150 nan 0.000 0.442 194 V N 0.378 120.199 119.914 -0.156 0.000 2.327 194 V HA 0.212 4.332 4.120 0.000 0.000 0.272 194 V C -1.897 174.140 176.094 -0.095 0.000 1.019 194 V CA -0.939 61.286 62.300 -0.126 0.000 0.814 194 V CB 1.161 32.885 31.823 -0.164 0.000 1.040 194 V HN 0.177 nan 8.190 nan 0.000 0.440 195 P HA -0.250 nan 4.420 nan 0.000 0.229 195 P C 1.399 178.692 177.300 -0.012 0.000 1.152 195 P CA 2.140 65.221 63.100 -0.033 0.000 0.915 195 P CB 0.270 31.956 31.700 -0.023 0.000 0.784 196 G N -2.262 106.537 108.800 -0.003 0.000 3.393 196 G HA2 0.062 4.022 3.960 0.000 0.000 0.255 196 G HA3 0.062 4.022 3.960 0.000 0.000 0.255 196 G C 1.216 176.151 174.900 0.059 0.000 1.097 196 G CA 0.515 45.636 45.100 0.034 0.000 0.780 196 G HN 0.345 nan 8.290 nan 0.000 0.540 197 S N -0.450 115.259 115.700 0.016 0.000 2.402 197 S HA 0.061 4.531 4.470 0.000 0.000 0.229 197 S C 0.712 175.388 174.600 0.126 0.000 1.021 197 S CA 0.424 58.642 58.200 0.030 0.000 0.974 197 S CB 0.093 63.210 63.200 -0.139 0.000 0.800 197 S HN -0.007 nan 8.310 nan 0.000 0.484 198 V N 2.132 122.115 119.914 0.116 0.000 2.487 198 V HA 0.582 4.702 4.120 0.000 0.000 0.298 198 V C -0.410 175.782 176.094 0.163 0.000 1.028 198 V CA -0.736 61.669 62.300 0.175 0.000 0.860 198 V CB 1.453 33.367 31.823 0.152 0.000 0.991 198 V HN 0.383 nan 8.190 nan 0.000 0.427 199 L N 3.203 124.549 121.223 0.206 0.000 2.257 199 L HA 0.717 5.057 4.340 0.000 0.000 0.257 199 L C -0.964 176.059 176.870 0.256 0.000 1.033 199 L CA -0.948 54.014 54.840 0.203 0.000 0.835 199 L CB 2.367 44.549 42.059 0.205 0.000 1.398 199 L HN 0.730 nan 8.230 nan 0.000 0.429 200 H N -1.492 117.645 119.070 0.111 0.000 2.821 200 H HA 0.215 4.771 4.556 -0.000 0.000 0.373 200 H C 0.627 176.004 175.328 0.083 0.000 1.165 200 H CA -0.081 56.014 56.048 0.078 0.000 1.154 200 H CB 1.975 31.736 29.762 -0.002 0.000 1.765 200 H HN 0.585 nan 8.280 nan 0.000 0.549 201 S N 1.621 117.006 115.700 -0.524 0.000 2.407 201 S HA -0.265 4.205 4.470 0.000 0.000 0.235 201 S C 1.909 176.547 174.600 0.063 0.000 1.036 201 S CA 1.624 59.688 58.200 -0.228 0.000 1.013 201 S CB -0.889 62.140 63.200 -0.285 0.000 0.820 201 S HN 0.672 nan 8.310 nan 0.000 0.476 202 S N 1.719 117.508 115.700 0.147 0.000 2.469 202 S HA 0.102 4.572 4.470 0.000 0.000 0.238 202 S C 1.644 176.406 174.600 0.270 0.000 0.998 202 S CA 0.977 59.392 58.200 0.357 0.000 0.957 202 S CB -0.734 62.788 63.200 0.536 0.000 0.764 202 S HN 0.608 nan 8.310 nan 0.000 0.514 203 L N -0.598 120.777 121.223 0.253 0.000 2.416 203 L HA 0.385 4.725 4.340 0.000 0.000 0.216 203 L C 0.929 177.958 176.870 0.266 0.000 1.098 203 L CA -0.286 54.686 54.840 0.221 0.000 0.840 203 L CB -0.302 41.882 42.059 0.209 0.000 0.981 203 L HN 0.286 nan 8.230 nan 0.000 0.462 204 F N 1.409 121.446 119.950 0.145 0.000 2.602 204 F HA 0.006 4.533 4.527 0.000 0.000 0.367 204 F C 1.157 177.078 175.800 0.203 0.000 1.126 204 F CA 0.544 58.642 58.000 0.163 0.000 1.321 204 F CB 0.346 39.368 39.000 0.036 0.000 1.094 204 F HN -0.081 nan 8.300 nan 0.000 0.594 205 R N 2.610 122.753 120.500 -0.595 0.000 4.379 205 R HA 0.155 4.495 4.340 0.000 0.000 0.112 205 R C -0.715 175.233 176.300 -0.586 0.000 0.659 205 R CA 0.038 55.888 56.100 -0.418 0.000 1.167 205 R CB 0.038 30.294 30.300 -0.074 0.000 1.572 205 R HN 0.635 nan 8.270 nan 0.000 0.426 206 E N 3.245 123.233 120.200 -0.354 0.000 2.165 206 E HA 0.254 4.604 4.350 0.000 0.000 0.266 206 E C -2.025 174.636 176.600 0.101 0.000 0.889 206 E CA -1.821 54.494 56.400 -0.141 0.000 0.756 206 E CB 2.494 32.169 29.700 -0.042 0.000 1.131 206 E HN -0.014 nan 8.360 nan 0.000 0.411 207 P HA -0.164 nan 4.420 nan 0.000 0.220 207 P C 0.531 178.023 177.300 0.321 0.000 1.148 207 P CA 1.035 64.470 63.100 0.559 0.000 0.803 207 P CB 0.452 32.416 31.700 0.439 0.000 0.782 208 E N -0.127 120.155 120.200 0.137 0.000 2.331 208 E HA -0.146 4.204 4.350 0.000 0.000 0.199 208 E C 1.846 178.425 176.600 -0.034 0.000 1.008 208 E CA 0.426 56.861 56.400 0.059 0.000 0.843 208 E CB -1.105 28.612 29.700 0.029 0.000 0.761 208 E HN 0.194 nan 8.360 nan 0.000 0.507 209 L N -0.501 120.613 121.223 -0.182 0.000 2.083 209 L HA -0.090 4.250 4.340 0.000 0.000 0.209 209 L C 1.159 177.746 176.870 -0.471 0.000 1.083 209 L CA 1.627 56.209 54.840 -0.430 0.000 0.752 209 L CB -0.269 41.333 42.059 -0.761 0.000 0.899 209 L HN 0.048 nan 8.230 nan 0.000 0.433 210 F N -0.194 119.809 119.950 0.089 0.000 2.731 210 F HA 0.220 4.747 4.527 -0.000 0.000 0.304 210 F C 1.036 176.869 175.800 0.055 0.000 1.133 210 F CA -0.408 57.633 58.000 0.069 0.000 1.380 210 F CB -1.340 37.700 39.000 0.067 0.000 1.079 210 F HN -0.063 nan 8.300 nan 0.000 0.550 211 V N -0.622 119.373 119.914 0.135 0.000 2.673 211 V HA 0.496 4.616 4.120 0.000 0.000 0.303 211 V C 1.230 177.375 176.094 0.085 0.000 1.046 211 V CA -0.021 62.341 62.300 0.103 0.000 1.126 211 V CB 0.397 32.255 31.823 0.058 0.000 0.934 211 V HN 0.614 nan 8.190 nan 0.000 0.487 212 G N 2.494 111.342 108.800 0.079 0.000 2.284 212 G HA2 -0.257 3.703 3.960 0.000 0.000 0.261 212 G HA3 -0.257 3.703 3.960 0.000 0.000 0.261 212 G C 0.159 175.110 174.900 0.085 0.000 0.997 212 G CA 0.564 45.703 45.100 0.064 0.000 0.621 212 G HN 0.974 nan 8.290 nan 0.000 0.534 213 E N 0.691 120.963 120.200 0.119 0.000 2.366 213 E HA 0.432 4.782 4.350 0.000 0.000 0.266 213 E C -0.201 176.479 176.600 0.133 0.000 1.051 213 E CA 0.146 56.629 56.400 0.137 0.000 0.884 213 E CB 1.330 31.150 29.700 0.199 0.000 1.006 213 E HN 0.132 nan 8.360 nan 0.000 0.417 214 S N 1.842 117.617 115.700 0.125 0.000 2.422 214 S HA 0.303 4.773 4.470 0.000 0.000 0.298 214 S C -0.543 174.136 174.600 0.132 0.000 1.118 214 S CA -0.683 57.597 58.200 0.134 0.000 1.083 214 S CB 0.249 63.537 63.200 0.147 0.000 0.971 214 S HN 0.279 nan 8.310 nan 0.000 0.478 215 V N 5.651 125.625 119.914 0.100 0.000 2.769 215 V HA 0.640 4.760 4.120 0.000 0.000 0.312 215 V C -0.532 175.601 176.094 0.065 0.000 1.058 215 V CA -0.979 61.346 62.300 0.040 0.000 0.952 215 V CB 1.715 33.480 31.823 -0.096 0.000 1.019 215 V HN 0.765 nan 8.190 nan 0.000 0.445 216 L N 4.277 125.507 121.223 0.011 0.000 2.342 216 L HA 0.658 4.998 4.340 0.000 0.000 0.276 216 L C -0.691 176.108 176.870 -0.117 0.000 0.997 216 L CA -0.028 54.807 54.840 -0.009 0.000 0.838 216 L CB 1.652 43.693 42.059 -0.031 0.000 1.224 216 L HN 0.442 nan 8.230 nan 0.000 0.416 217 V N 5.613 125.439 119.914 -0.147 0.000 2.407 217 V HA 0.422 4.542 4.120 0.000 0.000 0.278 217 V C -0.195 175.777 176.094 -0.204 0.000 1.037 217 V CA -0.517 61.658 62.300 -0.208 0.000 0.900 217 V CB 1.605 33.293 31.823 -0.226 0.000 0.983 217 V HN 0.584 nan 8.190 nan 0.000 0.459 218 V N 5.755 125.509 119.914 -0.266 0.000 2.357 218 V HA 1.006 5.126 4.120 0.000 0.000 0.284 218 V C 0.111 176.106 176.094 -0.166 0.000 1.018 218 V CA 0.794 62.936 62.300 -0.263 0.000 0.841 218 V CB 0.503 32.035 31.823 -0.485 0.000 0.991 218 V HN 1.349 nan 8.190 nan 0.000 0.437 219 G N 4.073 112.808 108.800 -0.107 0.000 2.317 219 G HA2 0.416 4.376 3.960 0.000 0.000 0.445 219 G HA3 0.416 4.376 3.960 0.000 0.000 0.445 219 G C 0.079 174.935 174.900 -0.073 0.000 1.486 219 G CA -0.167 44.900 45.100 -0.056 0.000 0.991 219 G HN 1.433 nan 8.290 nan 0.000 0.660 220 G N -0.799 107.968 108.800 -0.055 0.000 3.342 220 G HA2 0.699 4.659 3.960 0.000 0.000 0.252 220 G HA3 0.699 4.659 3.960 0.000 0.000 0.252 220 G C 0.828 175.671 174.900 -0.095 0.000 1.011 220 G CA 1.410 46.462 45.100 -0.080 0.000 0.869 220 G HN 1.780 nan 8.290 nan 0.000 0.514 221 A N 0.851 123.630 122.820 -0.069 0.000 2.310 221 A HA 0.538 4.858 4.320 0.000 0.000 0.260 221 A C 2.195 179.710 177.584 -0.115 0.000 1.112 221 A CA 0.749 52.736 52.037 -0.083 0.000 0.804 221 A CB 0.209 19.208 19.000 -0.002 0.000 1.081 221 A HN 0.830 nan 8.150 nan 0.000 0.499 222 S N 0.239 115.853 115.700 -0.144 0.000 2.372 222 S HA -0.272 4.198 4.470 0.000 0.000 0.227 222 S C 1.983 176.550 174.600 -0.055 0.000 1.044 222 S CA 2.356 60.479 58.200 -0.129 0.000 1.050 222 S CB -1.394 61.760 63.200 -0.077 0.000 0.901 222 S HN 1.629 nan 8.310 nan 0.000 0.447 223 S N 3.123 118.814 115.700 -0.016 0.000 2.370 223 S HA -0.009 4.461 4.470 0.000 0.000 0.226 223 S C 2.123 176.654 174.600 -0.116 0.000 1.033 223 S CA 1.119 59.306 58.200 -0.022 0.000 1.011 223 S CB -1.177 62.026 63.200 0.005 0.000 0.852 223 S HN 0.935 nan 8.310 nan 0.000 0.457 224 A N 2.811 125.555 122.820 -0.127 0.000 1.930 224 A HA -0.042 4.278 4.320 0.000 0.000 0.217 224 A C 2.181 179.636 177.584 -0.214 0.000 1.175 224 A CA 1.364 53.295 52.037 -0.177 0.000 0.627 224 A CB -0.734 18.181 19.000 -0.142 0.000 0.815 224 A HN 0.582 nan 8.150 nan 0.000 0.443 225 N N 0.575 119.161 118.700 -0.190 0.000 2.188 225 N HA -0.121 4.619 4.740 0.000 0.000 0.184 225 N C 0.996 176.340 175.510 -0.278 0.000 1.018 225 N CA 1.379 54.305 53.050 -0.206 0.000 0.858 225 N CB -0.375 38.010 38.487 -0.171 0.000 0.989 225 N HN 0.447 nan 8.380 nan 0.000 0.426 226 D N 1.109 121.331 120.400 -0.296 0.000 2.097 226 D HA -0.123 4.517 4.640 0.000 0.000 0.195 226 D C 2.082 177.903 176.300 -0.797 0.000 0.989 226 D CA 0.521 54.219 54.000 -0.504 0.000 0.827 226 D CB -0.256 40.383 40.800 -0.269 0.000 0.966 226 D HN 0.100 nan 8.370 nan 0.000 0.456 227 L N 1.033 121.927 121.223 -0.548 0.000 2.042 227 L HA -0.151 4.189 4.340 0.000 0.000 0.210 227 L C 2.315 178.905 176.870 -0.468 0.000 1.076 227 L CA 1.279 55.771 54.840 -0.580 0.000 0.749 227 L CB -0.555 41.169 42.059 -0.558 0.000 0.893 227 L HN -0.136 nan 8.230 nan 0.000 0.432 228 V N -0.311 119.378 119.914 -0.375 0.000 2.332 228 V HA -0.306 3.814 4.120 0.000 0.000 0.248 228 V C 2.760 178.700 176.094 -0.256 0.000 1.055 228 V CA 2.113 64.238 62.300 -0.292 0.000 1.038 228 V CB -0.709 30.967 31.823 -0.245 0.000 0.651 228 V HN 0.446 nan 8.190 nan 0.000 0.450 229 R N -0.930 119.393 120.500 -0.294 0.000 2.066 229 R HA -0.115 4.225 4.340 0.000 0.000 0.232 229 R C 2.322 178.563 176.300 -0.098 0.000 1.131 229 R CA 1.790 57.765 56.100 -0.208 0.000 0.955 229 R CB -0.394 29.759 30.300 -0.245 0.000 0.851 229 R HN 0.677 nan 8.270 nan 0.000 0.432 230 H N -0.116 118.875 119.070 -0.132 0.000 2.422 230 H HA -0.096 4.461 4.556 0.000 0.000 0.298 230 H C 1.891 177.185 175.328 -0.057 0.000 1.098 230 H CA 0.985 56.986 56.048 -0.078 0.000 1.315 230 H CB 0.078 29.770 29.762 -0.116 0.000 1.382 230 H HN 0.149 nan 8.280 nan 0.000 0.523 231 L N -0.183 121.016 121.223 -0.041 0.000 2.446 231 L HA -0.042 4.298 4.340 0.000 0.000 0.219 231 L C 2.136 179.011 176.870 0.008 0.000 1.116 231 L CA 0.342 55.157 54.840 -0.041 0.000 0.844 231 L CB -0.162 41.773 42.059 -0.206 0.000 0.970 231 L HN 0.256 nan 8.230 nan 0.000 0.457 232 T N 1.072 115.618 114.554 -0.013 0.000 2.720 232 T HA -0.086 4.264 4.350 0.000 0.000 0.268 232 T C -0.536 174.266 174.700 0.169 0.000 1.037 232 T CA 1.464 63.583 62.100 0.031 0.000 1.144 232 T CB -0.911 67.942 68.868 -0.025 0.000 0.864 232 T HN 0.309 nan 8.240 nan 0.000 0.444 233 P HA 0.127 nan 4.420 nan 0.000 0.245 233 P C 1.014 178.368 177.300 0.090 0.000 1.212 233 P CA 0.630 63.791 63.100 0.103 0.000 0.774 233 P CB -0.101 31.648 31.700 0.080 0.000 0.999 234 V N -4.175 115.809 119.914 0.115 0.000 3.137 234 V HA 0.483 4.603 4.120 0.000 0.000 0.236 234 V C 1.188 177.355 176.094 0.122 0.000 1.260 234 V CA 0.201 62.568 62.300 0.112 0.000 1.244 234 V CB -1.021 30.891 31.823 0.148 0.000 1.016 234 V HN 0.007 nan 8.190 nan 0.000 0.477 235 A N 1.415 124.322 122.820 0.145 0.000 2.406 235 A HA 0.365 4.686 4.320 0.000 0.000 0.243 235 A C 0.410 178.086 177.584 0.152 0.000 1.082 235 A CA -0.041 52.081 52.037 0.142 0.000 0.786 235 A CB 0.078 19.133 19.000 0.093 0.000 1.029 235 A HN 0.527 nan 8.150 nan 0.000 0.495 236 K N 0.537 121.011 120.400 0.123 0.000 2.436 236 K HA 0.056 4.377 4.320 0.000 0.000 0.275 236 K C -0.753 175.954 176.600 0.179 0.000 0.999 236 K CA -0.024 56.331 56.287 0.115 0.000 0.980 236 K CB 0.060 32.612 32.500 0.086 0.000 0.919 236 K HN 0.809 nan 8.250 nan 0.000 0.484 237 H N 3.835 122.879 119.070 -0.044 0.000 2.582 237 H HA 0.257 4.813 4.556 -0.000 0.000 0.345 237 H C -1.858 173.403 175.328 -0.111 0.000 1.104 237 H CA -1.758 54.236 56.048 -0.091 0.000 1.390 237 H CB 0.853 30.571 29.762 -0.074 0.000 1.461 237 H HN 0.546 nan 8.280 nan 0.000 0.551 238 P HA 0.311 nan 4.420 nan 0.000 0.283 238 P C -0.419 176.560 177.300 -0.535 0.000 1.278 238 P CA -0.566 62.285 63.100 -0.414 0.000 0.834 238 P CB 1.842 33.254 31.700 -0.480 0.000 1.150 239 I N 0.885 121.147 120.570 -0.513 0.000 2.365 239 I HA 0.223 4.393 4.170 0.000 0.000 0.291 239 I C -0.040 175.801 176.117 -0.460 0.000 1.004 239 I CA -0.736 60.332 61.300 -0.386 0.000 1.311 239 I CB 0.418 38.245 38.000 -0.288 0.000 1.401 239 I HN 0.269 nan 8.210 nan 0.000 0.491 240 Y N 4.665 124.884 120.300 -0.135 0.000 2.334 240 Y HA 0.440 4.991 4.550 0.001 0.000 0.328 240 Y C 0.189 175.997 175.900 -0.153 0.000 1.130 240 Y CA -0.387 57.633 58.100 -0.133 0.000 1.163 240 Y CB 1.220 39.610 38.460 -0.116 0.000 1.207 240 Y HN 0.463 nan 8.280 nan 0.000 0.471 241 Q N 1.710 121.513 119.800 0.005 0.000 2.304 241 Q HA 0.382 4.723 4.340 0.000 0.000 0.270 241 Q C -1.358 174.603 176.000 -0.065 0.000 1.035 241 Q CA -0.640 55.121 55.803 -0.070 0.000 0.781 241 Q CB 1.798 30.470 28.738 -0.110 0.000 1.261 241 Q HN 0.665 nan 8.270 nan 0.000 0.444 242 S N 5.487 121.129 115.700 -0.097 0.000 2.410 242 S HA 0.415 4.885 4.470 0.000 0.000 0.304 242 S C -0.646 173.903 174.600 -0.083 0.000 1.095 242 S CA -0.628 57.513 58.200 -0.098 0.000 1.089 242 S CB 0.136 63.255 63.200 -0.135 0.000 0.968 242 S HN 0.549 nan 8.310 nan 0.000 0.480 243 L N 6.278 127.461 121.223 -0.067 0.000 2.295 243 L HA 0.360 4.700 4.340 0.000 0.000 0.285 243 L C 1.105 177.951 176.870 -0.040 0.000 1.035 243 L CA -0.402 54.405 54.840 -0.055 0.000 0.806 243 L CB 1.169 43.194 42.059 -0.057 0.000 1.214 243 L HN 0.618 nan 8.230 nan 0.000 0.426 244 L N 3.818 125.026 121.223 -0.025 0.000 2.011 244 L HA -0.210 4.130 4.340 0.000 0.000 0.225 244 L C 2.095 178.954 176.870 -0.019 0.000 1.084 244 L CA 2.382 57.215 54.840 -0.011 0.000 0.791 244 L CB -1.019 41.043 42.059 0.005 0.000 0.898 244 L HN 0.876 nan 8.230 nan 0.000 0.440 245 G N -2.216 106.570 108.800 -0.024 0.000 3.189 245 G HA2 0.462 4.422 3.960 0.000 0.000 0.225 245 G HA3 0.462 4.422 3.960 0.000 0.000 0.225 245 G C 0.734 175.615 174.900 -0.032 0.000 1.159 245 G CA 0.411 45.495 45.100 -0.026 0.000 0.763 245 G HN 0.755 nan 8.290 nan 0.000 0.549 246 G N -1.571 107.206 108.800 -0.038 0.000 2.728 246 G HA2 0.440 4.400 3.960 0.000 0.000 0.294 246 G HA3 0.440 4.400 3.960 0.000 0.000 0.294 246 G C 0.129 175.002 174.900 -0.045 0.000 1.342 246 G CA -0.425 44.651 45.100 -0.041 0.000 0.866 246 G HN 1.350 nan 8.290 nan 0.000 0.534 247 G N -2.262 106.510 108.800 -0.046 0.000 2.788 247 G HA2 0.641 4.601 3.960 0.000 0.000 0.293 247 G HA3 0.641 4.601 3.960 0.000 0.000 0.293 247 G C -0.141 174.731 174.900 -0.048 0.000 1.392 247 G CA 0.679 45.748 45.100 -0.051 0.000 0.810 247 G HN 0.563 nan 8.290 nan 0.000 0.508 248 D N -0.593 119.776 120.400 -0.051 0.000 2.367 248 D HA 0.105 4.745 4.640 0.000 0.000 0.207 248 D C 0.824 177.093 176.300 -0.051 0.000 1.034 248 D CA 0.353 54.325 54.000 -0.046 0.000 0.861 248 D CB 0.974 41.748 40.800 -0.044 0.000 0.943 248 D HN 0.213 nan 8.370 nan 0.000 0.515 249 I N 2.251 122.784 120.570 -0.061 0.000 2.337 249 I HA 0.050 4.220 4.170 0.000 0.000 0.291 249 I C 0.107 176.180 176.117 -0.074 0.000 1.046 249 I CA 0.087 61.345 61.300 -0.070 0.000 1.324 249 I CB 0.641 38.590 38.000 -0.086 0.000 1.409 249 I HN -0.322 nan 8.210 nan 0.000 0.494 250 Q N 5.987 125.746 119.800 -0.069 0.000 3.230 250 Q HA 0.378 4.718 4.340 0.000 0.000 0.303 250 Q C -0.897 175.059 176.000 -0.073 0.000 0.884 250 Q CA -0.386 55.377 55.803 -0.068 0.000 0.859 250 Q CB 0.649 29.360 28.738 -0.045 0.000 1.432 250 Q HN 0.599 nan 8.270 nan 0.000 0.403 251 N N 0.810 119.451 118.700 -0.097 0.000 2.645 251 N HA 0.090 4.830 4.740 0.000 0.000 0.308 251 N C 1.024 176.470 175.510 -0.107 0.000 1.335 251 N CA -0.489 52.507 53.050 -0.091 0.000 0.909 251 N CB 0.949 39.380 38.487 -0.093 0.000 1.109 251 N HN 0.250 nan 8.380 nan 0.000 0.555 252 E N 0.450 120.596 120.200 -0.090 0.000 2.250 252 E HA -0.047 4.303 4.350 0.000 0.000 0.192 252 E C 0.952 177.458 176.600 -0.156 0.000 0.986 252 E CA 0.766 57.121 56.400 -0.076 0.000 0.849 252 E CB 0.157 29.853 29.700 -0.007 0.000 0.797 252 E HN 0.545 nan 8.360 nan 0.000 0.482 253 S N -0.170 115.379 115.700 -0.252 0.000 2.502 253 S HA 0.160 4.630 4.470 0.000 0.000 0.215 253 S C 0.537 174.849 174.600 -0.481 0.000 1.009 253 S CA -0.493 57.357 58.200 -0.583 0.000 0.908 253 S CB 0.373 63.245 63.200 -0.548 0.000 0.801 253 S HN 0.124 nan 8.310 nan 0.000 0.505 254 L N 2.185 123.215 121.223 -0.321 0.000 2.439 254 L HA 0.573 4.913 4.340 0.000 0.000 0.270 254 L C -1.673 175.055 176.870 -0.236 0.000 0.972 254 L CA -0.258 54.411 54.840 -0.284 0.000 0.836 254 L CB 2.069 43.998 42.059 -0.216 0.000 1.255 254 L HN -0.014 nan 8.230 nan 0.000 0.404 255 Q N 4.733 124.369 119.800 -0.272 0.000 2.456 255 Q HA 0.371 4.711 4.340 0.000 0.000 0.252 255 Q C -1.064 174.901 176.000 -0.057 0.000 1.042 255 Q CA -0.223 55.485 55.803 -0.159 0.000 0.766 255 Q CB 1.701 30.330 28.738 -0.181 0.000 1.196 255 Q HN 0.663 nan 8.270 nan 0.000 0.504 256 Q N 1.219 120.983 119.800 -0.061 0.000 2.314 256 Q HA 0.420 4.760 4.340 0.000 0.000 0.258 256 Q C 0.260 176.248 176.000 -0.020 0.000 0.954 256 Q CA -0.252 55.523 55.803 -0.046 0.000 0.890 256 Q CB 1.328 30.026 28.738 -0.065 0.000 1.210 256 Q HN 0.429 nan 8.270 nan 0.000 0.410 257 V N -0.470 119.432 119.914 -0.020 0.000 3.102 257 V HA 0.693 4.813 4.120 0.000 0.000 0.312 257 V C -2.696 173.367 176.094 -0.052 0.000 1.135 257 V CA -2.715 59.567 62.300 -0.031 0.000 1.022 257 V CB 1.858 33.662 31.823 -0.032 0.000 1.056 257 V HN 0.613 nan 8.190 nan 0.000 0.436 258 P HA 0.196 nan 4.420 nan 0.000 0.275 258 P C -0.257 177.003 177.300 -0.068 0.000 1.266 258 P CA -0.206 62.862 63.100 -0.054 0.000 0.793 258 P CB 0.291 31.964 31.700 -0.046 0.000 1.074 259 E N -0.079 120.088 120.200 -0.054 0.000 2.485 259 E HA 0.035 4.385 4.350 0.000 0.000 0.266 259 E C -0.079 176.473 176.600 -0.081 0.000 1.090 259 E CA -0.113 56.255 56.400 -0.054 0.000 0.987 259 E CB -0.195 29.490 29.700 -0.024 0.000 0.974 259 E HN 0.286 nan 8.360 nan 0.000 0.455 260 I N 1.881 122.394 120.570 -0.095 0.000 2.428 260 I HA 0.004 4.174 4.170 0.000 0.000 0.289 260 I C 0.881 176.936 176.117 -0.104 0.000 1.019 260 I CA -0.137 61.067 61.300 -0.160 0.000 1.351 260 I CB 1.392 39.238 38.000 -0.257 0.000 1.412 260 I HN 0.638 nan 8.210 nan 0.000 0.513 261 T N 4.437 118.924 114.554 -0.112 0.000 3.044 261 T HA 0.178 4.528 4.350 0.000 0.000 0.237 261 T C 0.390 175.045 174.700 -0.075 0.000 1.001 261 T CA 0.576 62.638 62.100 -0.063 0.000 1.160 261 T CB 0.307 69.154 68.868 -0.036 0.000 0.889 261 T HN 0.471 nan 8.240 nan 0.000 0.442 262 K N -0.115 120.215 120.400 -0.116 0.000 2.536 262 K HA 0.540 4.860 4.320 0.000 0.000 0.269 262 K C -1.930 174.565 176.600 -0.175 0.000 0.965 262 K CA -0.687 55.544 56.287 -0.093 0.000 0.860 262 K CB 2.085 34.492 32.500 -0.155 0.000 1.423 262 K HN -0.015 nan 8.250 nan 0.000 0.438 263 F N 1.113 121.029 119.950 -0.057 0.000 2.449 263 F HA 0.173 4.700 4.527 -0.000 0.000 0.342 263 F C 0.064 175.859 175.800 -0.008 0.000 1.127 263 F CA -0.586 57.326 58.000 -0.145 0.000 0.975 263 F CB 1.371 40.172 39.000 -0.332 0.000 1.146 263 F HN 0.330 nan 8.300 nan 0.000 0.444 264 D N 6.099 126.644 120.400 0.242 0.000 2.380 264 D HA 0.210 4.850 4.640 0.000 0.000 0.230 264 D C -1.977 174.501 176.300 0.296 0.000 1.154 264 D CA -1.966 52.175 54.000 0.236 0.000 0.859 264 D CB 1.835 42.810 40.800 0.291 0.000 1.045 264 D HN 0.201 nan 8.370 nan 0.000 0.495 265 P HA -0.111 nan 4.420 nan 0.000 0.217 265 P C 1.420 178.822 177.300 0.170 0.000 1.150 265 P CA 1.362 64.619 63.100 0.262 0.000 0.832 265 P CB 0.173 31.975 31.700 0.171 0.000 0.787 266 T N -4.167 110.465 114.554 0.129 0.000 2.985 266 T HA -0.068 4.282 4.350 0.000 0.000 0.266 266 T C 1.626 176.383 174.700 0.095 0.000 1.076 266 T CA 1.791 63.945 62.100 0.090 0.000 1.135 266 T CB -1.374 67.534 68.868 0.066 0.000 0.890 266 T HN 0.174 nan 8.240 nan 0.000 0.480 267 T N -1.444 113.186 114.554 0.127 0.000 3.023 267 T HA 0.301 4.651 4.350 0.000 0.000 0.253 267 T C 0.801 175.586 174.700 0.140 0.000 1.038 267 T CA -0.454 61.713 62.100 0.112 0.000 0.962 267 T CB -0.390 68.543 68.868 0.108 0.000 1.018 267 T HN 0.444 nan 8.240 nan 0.000 0.521 268 R N 1.506 122.142 120.500 0.226 0.000 3.416 268 R HA -0.129 4.211 4.340 0.000 0.000 0.263 268 R C -0.963 175.505 176.300 0.280 0.000 1.053 268 R CA 0.673 56.998 56.100 0.374 0.000 0.705 268 R CB -2.062 28.388 30.300 0.251 0.000 1.124 268 R HN 0.683 nan 8.270 nan 0.000 0.444 269 E N 0.408 120.708 120.200 0.166 0.000 2.214 269 E HA 0.480 4.830 4.350 0.000 0.000 0.274 269 E C 0.041 176.587 176.600 -0.089 0.000 0.977 269 E CA -0.799 55.590 56.400 -0.020 0.000 0.827 269 E CB 1.442 31.068 29.700 -0.123 0.000 1.130 269 E HN 0.156 nan 8.360 nan 0.000 0.394 270 I N 2.882 123.292 120.570 -0.268 0.000 2.355 270 I HA 0.205 4.375 4.170 0.000 0.000 0.288 270 I C -0.987 174.892 176.117 -0.397 0.000 0.999 270 I CA -0.750 60.310 61.300 -0.399 0.000 1.163 270 I CB 0.520 38.239 38.000 -0.468 0.000 1.316 270 I HN 0.399 nan 8.210 nan 0.000 0.454 271 Y N 6.708 126.800 120.300 -0.346 0.000 2.404 271 Y HA 0.429 4.978 4.550 -0.001 0.000 0.344 271 Y C 0.091 175.843 175.900 -0.247 0.000 0.995 271 Y CA -0.286 57.669 58.100 -0.240 0.000 1.201 271 Y CB 0.709 39.064 38.460 -0.175 0.000 1.151 271 Y HN 0.349 nan 8.280 nan 0.000 0.517 272 L N 3.807 124.964 121.223 -0.110 0.000 2.334 272 L HA 0.415 4.755 4.340 0.000 0.000 0.275 272 L C 0.252 177.091 176.870 -0.053 0.000 1.036 272 L CA -1.192 53.582 54.840 -0.110 0.000 0.807 272 L CB 1.241 43.216 42.059 -0.140 0.000 1.231 272 L HN 0.492 nan 8.230 nan 0.000 0.438 273 K N 1.339 121.709 120.400 -0.048 0.000 2.489 273 K HA 0.162 4.482 4.320 0.000 0.000 0.278 273 K C 0.893 177.476 176.600 -0.029 0.000 1.000 273 K CA 1.119 57.388 56.287 -0.029 0.000 1.012 273 K CB 0.262 32.745 32.500 -0.029 0.000 0.903 273 K HN 0.857 nan 8.250 nan 0.000 0.485 274 G N 2.149 110.938 108.800 -0.018 0.000 2.159 274 G HA2 -0.190 3.770 3.960 0.000 0.000 0.227 274 G HA3 -0.190 3.770 3.960 0.000 0.000 0.227 274 G C 0.723 175.612 174.900 -0.018 0.000 0.986 274 G CA 0.134 45.222 45.100 -0.020 0.000 0.651 274 G HN 1.448 nan 8.290 nan 0.000 0.523 275 G N -0.651 108.145 108.800 -0.007 0.000 2.205 275 G HA2 -0.117 3.843 3.960 0.000 0.000 0.261 275 G HA3 -0.117 3.843 3.960 0.000 0.000 0.261 275 G C 0.467 175.343 174.900 -0.041 0.000 0.980 275 G CA 1.194 46.294 45.100 0.000 0.000 0.632 275 G HN 1.742 nan 8.290 nan 0.000 0.533 276 K N 0.758 121.117 120.400 -0.068 0.000 2.350 276 K HA 0.597 4.917 4.320 0.000 0.000 0.279 276 K C -0.078 176.407 176.600 -0.191 0.000 1.027 276 K CA -0.036 56.184 56.287 -0.112 0.000 0.969 276 K CB 1.319 33.760 32.500 -0.099 0.000 0.954 276 K HN 0.746 nan 8.250 nan 0.000 0.474 277 V N 6.515 126.278 119.914 -0.252 0.000 2.588 277 V HA 0.525 4.645 4.120 0.000 0.000 0.304 277 V C -1.251 174.633 176.094 -0.351 0.000 1.042 277 V CA -0.898 61.161 62.300 -0.401 0.000 0.877 277 V CB 1.286 32.789 31.823 -0.533 0.000 0.996 277 V HN 0.764 nan 8.190 nan 0.000 0.425 278 L N 6.125 127.114 121.223 -0.389 0.000 2.334 278 L HA 0.837 5.177 4.340 0.000 0.000 0.276 278 L C -0.099 176.606 176.870 -0.275 0.000 1.014 278 L CA -0.263 54.350 54.840 -0.377 0.000 0.815 278 L CB 2.243 44.013 42.059 -0.483 0.000 1.268 278 L HN 0.864 nan 8.230 nan 0.000 0.428 279 S N 0.295 115.872 115.700 -0.205 0.000 2.588 279 S HA 0.505 4.975 4.470 0.000 0.000 0.275 279 S C -0.445 174.128 174.600 -0.045 0.000 1.130 279 S CA -0.881 57.261 58.200 -0.097 0.000 0.855 279 S CB 1.875 65.026 63.200 -0.081 0.000 1.116 279 S HN 0.685 nan 8.310 nan 0.000 0.472 280 N N -0.074 118.633 118.700 0.012 0.000 2.754 280 N HA -0.105 4.635 4.740 0.000 0.000 0.248 280 N C -0.966 174.578 175.510 0.056 0.000 1.093 280 N CA 0.546 53.619 53.050 0.037 0.000 0.699 280 N CB -1.230 37.275 38.487 0.030 0.000 1.016 280 N HN 0.686 nan 8.380 nan 0.000 0.552 281 I N 1.367 121.981 120.570 0.073 0.000 2.308 281 I HA 0.076 4.246 4.170 0.000 0.000 0.293 281 I C 1.499 177.695 176.117 0.132 0.000 1.078 281 I CA -0.170 61.189 61.300 0.098 0.000 1.292 281 I CB 0.779 38.834 38.000 0.091 0.000 1.423 281 I HN 0.001 nan 8.210 nan 0.000 0.493 282 D N 5.901 126.372 120.400 0.118 0.000 2.117 282 D HA -0.053 4.587 4.640 0.000 0.000 0.198 282 D C 0.673 177.056 176.300 0.138 0.000 0.982 282 D CA 1.314 55.383 54.000 0.114 0.000 0.828 282 D CB 0.457 41.326 40.800 0.116 0.000 0.967 282 D HN 0.416 nan 8.370 nan 0.000 0.464 283 R N 0.353 120.947 120.500 0.156 0.000 2.628 283 R HA 0.523 4.863 4.340 0.000 0.000 0.288 283 R C -0.933 175.439 176.300 0.119 0.000 0.980 283 R CA -0.672 55.527 56.100 0.164 0.000 0.891 283 R CB 2.638 33.071 30.300 0.222 0.000 1.188 283 R HN -0.184 nan 8.270 nan 0.000 0.450 284 V N 4.887 124.889 119.914 0.147 0.000 2.409 284 V HA 0.491 4.611 4.120 0.000 0.000 0.291 284 V C 0.133 176.255 176.094 0.048 0.000 1.020 284 V CA -0.623 61.735 62.300 0.096 0.000 0.848 284 V CB 1.761 33.719 31.823 0.225 0.000 0.990 284 V HN 0.565 nan 8.190 nan 0.000 0.430 285 I N 5.216 125.736 120.570 -0.083 0.000 2.390 285 I HA 0.361 4.531 4.170 0.000 0.000 0.283 285 I C -0.938 175.095 176.117 -0.141 0.000 1.016 285 I CA -0.639 60.612 61.300 -0.082 0.000 1.151 285 I CB 1.136 39.015 38.000 -0.201 0.000 1.293 285 I HN 0.492 nan 8.210 nan 0.000 0.458 286 Y N 4.874 125.157 120.300 -0.028 0.000 2.531 286 Y HA 0.078 4.627 4.550 -0.001 0.000 0.347 286 Y C 0.647 176.468 175.900 -0.132 0.000 1.024 286 Y CA 0.106 58.193 58.100 -0.022 0.000 1.306 286 Y CB 0.617 39.117 38.460 0.067 0.000 1.149 286 Y HN 0.573 nan 8.280 nan 0.000 0.527 287 C N 2.739 122.006 119.300 -0.055 0.000 2.626 287 C HA 0.144 4.604 4.460 0.000 0.000 0.356 287 C C 1.133 176.128 174.990 0.008 0.000 1.398 287 C CA -0.440 58.506 59.018 -0.119 0.000 1.678 287 C CB -1.741 25.913 27.740 -0.143 0.000 2.430 287 C HN 0.909 nan 8.230 nan 0.000 0.561 288 T N -1.902 112.727 114.554 0.125 0.000 3.243 288 T HA 0.492 4.842 4.350 0.000 0.000 0.264 288 T C 1.063 175.960 174.700 0.328 0.000 1.000 288 T CA 0.535 62.782 62.100 0.245 0.000 0.901 288 T CB 0.144 69.191 68.868 0.297 0.000 1.083 288 T HN 0.957 nan 8.240 nan 0.000 0.559 289 G N 1.301 110.236 108.800 0.226 0.000 2.601 289 G HA2 -0.152 3.808 3.960 0.000 0.000 0.261 289 G HA3 -0.152 3.808 3.960 0.000 0.000 0.261 289 G C -0.784 174.232 174.900 0.194 0.000 1.289 289 G CA -0.097 45.191 45.100 0.313 0.000 0.920 289 G HN 0.491 nan 8.290 nan 0.000 0.571 290 Y N -1.559 118.972 120.300 0.386 0.000 2.773 290 Y HA 0.814 5.364 4.550 0.001 0.000 0.323 290 Y C 0.776 176.798 175.900 0.203 0.000 1.183 290 Y CA -1.075 57.212 58.100 0.311 0.000 1.144 290 Y CB 1.119 39.774 38.460 0.325 0.000 1.340 290 Y HN 0.573 nan 8.280 nan 0.000 0.531 291 L N 0.300 121.710 121.223 0.312 0.000 2.354 291 L HA 0.461 4.801 4.340 0.000 0.000 0.269 291 L C -1.279 175.680 176.870 0.147 0.000 1.005 291 L CA -1.096 53.862 54.840 0.197 0.000 0.819 291 L CB 1.562 43.717 42.059 0.160 0.000 1.311 291 L HN 0.501 nan 8.230 nan 0.000 0.423 292 Y N 0.651 121.004 120.300 0.089 0.000 2.326 292 Y HA 0.323 4.873 4.550 -0.000 0.000 0.333 292 Y C 0.667 176.592 175.900 0.041 0.000 1.240 292 Y CA 0.469 58.606 58.100 0.062 0.000 1.365 292 Y CB 1.439 39.901 38.460 0.002 0.000 1.289 292 Y HN 0.461 nan 8.280 nan 0.000 0.548 293 S N 0.757 116.563 115.700 0.177 0.000 2.546 293 S HA 0.616 5.086 4.470 0.000 0.000 0.272 293 S C -1.789 172.843 174.600 0.052 0.000 1.140 293 S CA -0.699 57.548 58.200 0.078 0.000 0.920 293 S CB 0.904 64.121 63.200 0.030 0.000 1.083 293 S HN 0.343 nan 8.310 nan 0.000 0.476 294 V N 6.745 126.659 119.914 -0.002 0.000 2.384 294 V HA 0.385 4.505 4.120 0.000 0.000 0.257 294 V C -2.062 173.872 176.094 -0.266 0.000 0.969 294 V CA -1.225 61.062 62.300 -0.022 0.000 0.910 294 V CB 1.197 33.130 31.823 0.182 0.000 1.150 294 V HN 0.781 nan 8.190 nan 0.000 0.481 295 P HA 0.136 nan 4.420 nan 0.000 0.238 295 P C -0.611 176.246 177.300 -0.739 0.000 1.714 295 P CA 0.284 63.045 63.100 -0.565 0.000 0.908 295 P CB -0.658 30.760 31.700 -0.469 0.000 1.893 296 F N 0.276 120.241 119.950 0.025 0.000 2.610 296 F HA 0.350 4.877 4.527 0.000 0.000 0.355 296 F C -1.456 174.364 175.800 0.032 0.000 1.140 296 F CA -2.679 55.331 58.000 0.017 0.000 1.037 296 F CB 1.682 40.678 39.000 -0.006 0.000 1.287 296 F HN -0.138 nan 8.300 nan 0.000 0.457 297 P HA -0.291 nan 4.420 nan 0.000 0.225 297 P C 1.498 178.870 177.300 0.121 0.000 1.154 297 P CA 2.021 65.187 63.100 0.111 0.000 0.933 297 P CB 0.190 31.946 31.700 0.093 0.000 0.790 298 S N -1.754 114.033 115.700 0.145 0.000 2.442 298 S HA -0.044 4.426 4.470 0.000 0.000 0.236 298 S C 1.675 176.368 174.600 0.154 0.000 1.007 298 S CA 0.909 59.190 58.200 0.136 0.000 0.965 298 S CB -0.634 62.649 63.200 0.139 0.000 0.773 298 S HN 0.146 nan 8.310 nan 0.000 0.504 299 L N -0.160 121.171 121.223 0.180 0.000 2.470 299 L HA 0.287 4.627 4.340 0.000 0.000 0.219 299 L C 2.444 179.395 176.870 0.135 0.000 1.071 299 L CA 0.533 55.473 54.840 0.167 0.000 0.850 299 L CB -0.350 41.827 42.059 0.197 0.000 1.040 299 L HN 0.254 nan 8.230 nan 0.000 0.475 300 A N 1.398 124.290 122.820 0.120 0.000 1.970 300 A HA -0.153 4.167 4.320 0.000 0.000 0.216 300 A C 2.279 179.904 177.584 0.068 0.000 1.170 300 A CA 1.279 53.362 52.037 0.077 0.000 0.645 300 A CB -0.254 18.776 19.000 0.049 0.000 0.816 300 A HN 0.452 nan 8.150 nan 0.000 0.447 301 K N 0.202 120.648 120.400 0.076 0.000 2.211 301 K HA 0.025 4.345 4.320 0.000 0.000 0.203 301 K C 0.122 176.766 176.600 0.072 0.000 1.050 301 K CA 0.389 56.715 56.287 0.066 0.000 0.945 301 K CB -0.730 31.809 32.500 0.065 0.000 0.732 301 K HN 0.396 nan 8.250 nan 0.000 0.451 302 L N 2.537 123.816 121.223 0.094 0.000 2.615 302 L HA 0.012 4.352 4.340 0.000 0.000 0.271 302 L C 1.010 177.934 176.870 0.090 0.000 1.183 302 L CA 0.282 55.188 54.840 0.110 0.000 0.933 302 L CB 0.214 42.367 42.059 0.157 0.000 1.199 302 L HN 0.264 nan 8.230 nan 0.000 0.487 303 K N 1.114 121.560 120.400 0.076 0.000 2.399 303 K HA 0.045 4.365 4.320 0.000 0.000 0.196 303 K C 0.922 177.556 176.600 0.056 0.000 1.117 303 K CA -0.069 56.250 56.287 0.054 0.000 0.965 303 K CB 0.760 33.283 32.500 0.039 0.000 0.983 303 K HN 0.580 nan 8.250 nan 0.000 0.531 304 S N 2.332 118.075 115.700 0.072 0.000 2.573 304 S HA -0.003 4.467 4.470 0.000 0.000 0.297 304 S C -1.863 172.788 174.600 0.084 0.000 1.280 304 S CA -1.023 57.220 58.200 0.072 0.000 1.061 304 S CB 0.655 63.903 63.200 0.080 0.000 0.812 304 S HN -0.094 nan 8.310 nan 0.000 0.500 305 P HA -0.154 nan 4.420 nan 0.000 0.216 305 P C 1.126 178.512 177.300 0.144 0.000 1.150 305 P CA 1.282 64.430 63.100 0.081 0.000 0.843 305 P CB 0.030 31.766 31.700 0.060 0.000 0.787 306 E N -1.300 118.970 120.200 0.116 0.000 2.478 306 E HA -0.006 4.344 4.350 0.000 0.000 0.194 306 E C 1.143 177.807 176.600 0.107 0.000 1.045 306 E CA 1.320 57.783 56.400 0.105 0.000 0.868 306 E CB -0.864 28.875 29.700 0.065 0.000 0.885 306 E HN 0.341 nan 8.360 nan 0.000 0.505 307 T N -1.384 113.266 114.554 0.161 0.000 2.964 307 T HA 0.070 4.420 4.350 0.000 0.000 0.250 307 T C 0.927 175.842 174.700 0.358 0.000 0.982 307 T CA -0.236 62.015 62.100 0.251 0.000 0.959 307 T CB -0.117 68.887 68.868 0.226 0.000 1.141 307 T HN 0.181 nan 8.240 nan 0.000 0.494 308 K N 1.472 122.018 120.400 0.243 0.000 2.518 308 K HA 0.120 4.440 4.320 0.000 0.000 0.276 308 K C 0.274 177.012 176.600 0.229 0.000 0.974 308 K CA -0.355 56.050 56.287 0.196 0.000 0.986 308 K CB 0.574 33.135 32.500 0.102 0.000 0.901 308 K HN -0.025 nan 8.250 nan 0.000 0.497 309 L N 1.416 122.721 121.223 0.137 0.000 2.515 309 L HA 0.313 4.653 4.340 0.000 0.000 0.202 309 L C 0.603 177.439 176.870 -0.056 0.000 1.056 309 L CA 0.410 55.289 54.840 0.064 0.000 0.847 309 L CB -0.239 41.857 42.059 0.061 0.000 1.131 309 L HN 0.749 nan 8.230 nan 0.000 0.484 310 I N 0.812 121.361 120.570 -0.035 0.000 2.545 310 I HA 0.212 4.382 4.170 0.000 0.000 0.292 310 I C 0.227 176.300 176.117 -0.072 0.000 1.040 310 I CA -0.209 61.040 61.300 -0.085 0.000 1.068 310 I CB 2.088 40.073 38.000 -0.025 0.000 1.251 310 I HN 0.195 nan 8.210 nan 0.000 0.424 311 D N 3.862 124.194 120.400 -0.113 0.000 3.137 311 D HA -0.022 4.619 4.640 0.000 0.000 0.236 311 D C 0.598 176.872 176.300 -0.044 0.000 1.557 311 D CA 0.221 54.178 54.000 -0.071 0.000 1.305 311 D CB 0.153 40.899 40.800 -0.090 0.000 1.065 311 D HN 0.524 nan 8.370 nan 0.000 0.290 312 D N -0.236 120.134 120.400 -0.049 0.000 2.369 312 D HA 0.151 4.791 4.640 0.000 0.000 0.211 312 D C 1.442 177.739 176.300 -0.006 0.000 1.077 312 D CA 0.812 54.802 54.000 -0.016 0.000 0.842 312 D CB 0.739 41.533 40.800 -0.011 0.000 0.947 312 D HN 0.569 nan 8.370 nan 0.000 0.509 313 G N 1.130 109.924 108.800 -0.010 0.000 2.176 313 G HA2 -0.379 3.581 3.960 0.000 0.000 0.253 313 G HA3 -0.379 3.581 3.960 0.000 0.000 0.253 313 G C 1.145 176.126 174.900 0.136 0.000 0.979 313 G CA 0.830 45.969 45.100 0.066 0.000 0.641 313 G HN 0.581 nan 8.290 nan 0.000 0.530 314 S N 0.270 116.009 115.700 0.065 0.000 2.453 314 S HA 0.267 4.737 4.470 0.000 0.000 0.231 314 S C 0.871 175.550 174.600 0.132 0.000 1.005 314 S CA 1.568 59.843 58.200 0.125 0.000 0.949 314 S CB -0.291 62.972 63.200 0.104 0.000 0.774 314 S HN 1.953 nan 8.310 nan 0.000 0.510 315 H N -2.275 116.645 119.070 -0.251 0.000 2.894 315 H HA 0.464 5.020 4.556 -0.000 0.000 0.282 315 H C -2.136 172.937 175.328 -0.426 0.000 1.448 315 H CA -0.895 54.766 56.048 -0.644 0.000 1.158 315 H CB 0.741 30.069 29.762 -0.724 0.000 1.818 315 H HN -0.022 nan 8.280 nan 0.000 0.493 316 V N 2.110 121.776 119.914 -0.414 0.000 2.370 316 V HA 0.202 4.322 4.120 0.000 0.000 0.279 316 V C 0.123 175.996 176.094 -0.369 0.000 1.029 316 V CA -0.323 61.738 62.300 -0.399 0.000 0.870 316 V CB 0.484 32.047 31.823 -0.435 0.000 0.984 316 V HN 0.765 nan 8.190 nan 0.000 0.451 317 H N 4.974 123.754 119.070 -0.483 0.000 2.505 317 H HA 0.389 4.945 4.556 0.000 0.000 0.355 317 H C 0.886 176.247 175.328 0.056 0.000 1.179 317 H CA 0.288 56.197 56.048 -0.230 0.000 1.343 317 H CB 0.644 30.305 29.762 -0.168 0.000 1.501 317 H HN 0.705 nan 8.280 nan 0.000 0.569 318 N N 0.689 119.221 118.700 -0.280 0.000 2.780 318 N HA -0.164 4.576 4.740 0.000 0.000 0.248 318 N C -1.165 174.469 175.510 0.206 0.000 1.102 318 N CA 1.047 54.114 53.050 0.029 0.000 0.697 318 N CB -1.576 37.016 38.487 0.175 0.000 1.028 318 N HN 0.347 nan 8.380 nan 0.000 0.554 319 V N -1.262 118.797 119.914 0.242 0.000 2.304 319 V HA 0.425 4.545 4.120 0.000 0.000 0.278 319 V C 0.216 176.460 176.094 0.250 0.000 1.018 319 V CA -1.186 61.284 62.300 0.283 0.000 0.814 319 V CB 1.091 33.020 31.823 0.176 0.000 1.021 319 V HN 0.193 nan 8.190 nan 0.000 0.440 320 Y N 5.964 126.315 120.300 0.085 0.000 2.721 320 Y HA 0.221 4.771 4.550 0.000 0.000 0.329 320 Y C 1.209 176.850 175.900 -0.432 0.000 1.211 320 Y CA 0.485 58.440 58.100 -0.241 0.000 1.512 320 Y CB 0.474 38.888 38.460 -0.076 0.000 1.249 320 Y HN 0.933 nan 8.280 nan 0.000 0.549 321 Q N 5.265 123.874 119.800 -1.986 0.000 2.452 321 Q HA -0.332 4.008 4.340 0.000 0.000 0.248 321 Q C 0.308 176.090 176.000 -0.362 0.000 0.874 321 Q CA 1.627 56.659 55.803 -1.284 0.000 1.208 321 Q CB -2.001 26.240 28.738 -0.828 0.000 1.569 321 Q HN 1.152 nan 8.270 nan 0.000 0.579 322 H N -3.812 115.215 119.070 -0.072 0.000 3.415 322 H HA -0.216 4.340 4.556 0.000 0.000 0.213 322 H C 1.124 176.498 175.328 0.078 0.000 1.091 322 H CA 1.574 57.716 56.048 0.157 0.000 1.182 322 H CB -1.534 28.317 29.762 0.148 0.000 1.160 322 H HN 0.463 nan 8.280 nan 0.000 0.319 323 I N -0.787 119.856 120.570 0.121 0.000 3.744 323 I HA 0.069 4.239 4.170 0.000 0.000 0.240 323 I C 0.518 176.630 176.117 -0.007 0.000 1.096 323 I CA 0.182 61.462 61.300 -0.034 0.000 1.558 323 I CB 0.075 37.878 38.000 -0.328 0.000 1.531 323 I HN -0.155 nan 8.210 nan 0.000 0.459 324 F N 1.192 121.251 119.950 0.182 0.000 2.438 324 F HA 0.170 4.697 4.527 0.000 0.000 0.356 324 F C 0.015 176.028 175.800 0.355 0.000 1.099 324 F CA -0.638 57.525 58.000 0.271 0.000 1.185 324 F CB -0.290 38.855 39.000 0.243 0.000 1.115 324 F HN 0.007 nan 8.300 nan 0.000 0.526 325 Y N 4.781 125.340 120.300 0.432 0.000 2.754 325 Y HA 0.093 4.643 4.550 -0.000 0.000 0.349 325 Y C 1.131 177.221 175.900 0.317 0.000 1.179 325 Y CA -0.715 57.595 58.100 0.351 0.000 1.538 325 Y CB -0.096 38.584 38.460 0.367 0.000 1.200 325 Y HN 0.653 nan 8.280 nan 0.000 0.522 326 I N 7.540 128.143 120.570 0.054 0.000 2.113 326 I HA -0.330 3.840 4.170 0.000 0.000 0.242 326 I C -0.537 175.483 176.117 -0.162 0.000 1.057 326 I CA 1.521 62.799 61.300 -0.037 0.000 1.314 326 I CB -1.416 36.572 38.000 -0.019 0.000 1.022 326 I HN 0.525 nan 8.210 nan 0.000 0.408 327 P HA -0.139 nan 4.420 nan 0.000 0.216 327 P C 0.243 177.513 177.300 -0.050 0.000 1.150 327 P CA 1.531 64.460 63.100 -0.285 0.000 0.837 327 P CB 0.070 31.504 31.700 -0.443 0.000 0.786 328 D N -2.087 118.371 120.400 0.096 0.000 2.364 328 D HA 0.107 4.747 4.640 0.000 0.000 0.251 328 D C -2.174 174.433 176.300 0.511 0.000 1.282 328 D CA -2.051 52.171 54.000 0.370 0.000 0.927 328 D CB 0.850 41.988 40.800 0.565 0.000 1.267 328 D HN 0.009 nan 8.370 nan 0.000 0.531 329 P HA -0.078 nan 4.420 nan 0.000 0.242 329 P C 0.915 178.627 177.300 0.686 0.000 1.198 329 P CA 0.610 64.038 63.100 0.547 0.000 0.756 329 P CB -0.302 31.630 31.700 0.387 0.000 0.911 330 T N -3.703 111.163 114.554 0.520 0.000 3.129 330 T HA 0.157 4.507 4.350 0.000 0.000 0.251 330 T C 0.501 175.317 174.700 0.193 0.000 1.117 330 T CA -0.250 62.029 62.100 0.299 0.000 1.034 330 T CB -0.342 68.694 68.868 0.280 0.000 0.968 330 T HN -0.029 nan 8.240 nan 0.000 0.526 331 L N 1.816 123.230 121.223 0.319 0.000 2.319 331 L HA 0.826 5.166 4.340 0.000 0.000 0.281 331 L C -0.615 176.392 176.870 0.229 0.000 1.005 331 L CA -1.003 53.805 54.840 -0.052 0.000 0.828 331 L CB 1.026 42.943 42.059 -0.236 0.000 1.227 331 L HN 0.251 nan 8.230 nan 0.000 0.415 332 A N 4.225 127.096 122.820 0.084 0.000 2.479 332 A HA 0.865 5.185 4.320 0.000 0.000 0.296 332 A C -1.598 175.875 177.584 -0.185 0.000 1.121 332 A CA -0.476 51.557 52.037 -0.006 0.000 0.743 332 A CB 1.030 19.781 19.000 -0.415 0.000 1.323 332 A HN 0.552 nan 8.150 nan 0.000 0.415 333 F N 0.097 119.945 119.950 -0.171 0.000 2.551 333 F HA 0.626 5.153 4.527 0.000 0.000 0.316 333 F C -0.244 175.479 175.800 -0.128 0.000 1.089 333 F CA -0.748 57.185 58.000 -0.111 0.000 0.915 333 F CB 2.676 41.651 39.000 -0.042 0.000 1.186 333 F HN 0.321 nan 8.300 nan 0.000 0.456 334 V N 1.438 121.397 119.914 0.075 0.000 2.638 334 V HA 0.715 4.835 4.120 0.000 0.000 0.306 334 V C 0.255 176.414 176.094 0.109 0.000 1.052 334 V CA -0.343 61.987 62.300 0.050 0.000 0.885 334 V CB 1.259 33.069 31.823 -0.022 0.000 0.999 334 V HN 1.015 nan 8.190 nan 0.000 0.424 335 G N 3.238 112.117 108.800 0.131 0.000 2.184 335 G HA2 -0.187 3.773 3.960 0.000 0.000 0.206 335 G HA3 -0.187 3.773 3.960 0.000 0.000 0.206 335 G C 0.554 175.595 174.900 0.235 0.000 0.995 335 G CA 0.198 45.403 45.100 0.176 0.000 0.651 335 G HN 0.610 nan 8.290 nan 0.000 0.511 336 L N 0.934 122.211 121.223 0.089 0.000 2.201 336 L HA 0.286 4.627 4.340 0.000 0.000 0.212 336 L C 2.262 179.002 176.870 -0.216 0.000 1.105 336 L CA 0.722 55.477 54.840 -0.143 0.000 0.775 336 L CB -0.555 41.198 42.059 -0.509 0.000 0.913 336 L HN 0.551 nan 8.230 nan 0.000 0.440 337 A N 0.742 123.509 122.820 -0.088 0.000 2.587 337 A HA 0.139 4.459 4.320 0.000 0.000 0.233 337 A C -0.412 177.192 177.584 0.033 0.000 1.049 337 A CA 0.212 52.199 52.037 -0.084 0.000 0.754 337 A CB 0.010 18.979 19.000 -0.052 0.000 0.977 337 A HN 0.154 nan 8.150 nan 0.000 0.509 338 L N 1.599 122.817 121.223 -0.008 0.000 2.362 338 L HA 0.546 4.886 4.340 0.000 0.000 0.271 338 L C 0.436 177.303 176.870 -0.006 0.000 1.002 338 L CA 0.054 54.876 54.840 -0.030 0.000 0.818 338 L CB 0.730 42.678 42.059 -0.186 0.000 1.298 338 L HN 0.964 nan 8.230 nan 0.000 0.420 339 H N 1.427 120.647 119.070 0.249 0.000 2.839 339 H HA -0.094 4.462 4.556 -0.000 0.000 0.298 339 H C -0.330 175.143 175.328 0.242 0.000 1.224 339 H CA 0.502 56.702 56.048 0.252 0.000 1.144 339 H CB -1.479 28.405 29.762 0.204 0.000 1.372 339 H HN 0.446 nan 8.280 nan 0.000 0.408 340 V N -3.996 116.110 119.914 0.320 0.000 3.145 340 V HA 0.744 4.864 4.120 0.000 0.000 0.311 340 V C 0.435 176.673 176.094 0.240 0.000 1.238 340 V CA -0.884 61.574 62.300 0.263 0.000 1.066 340 V CB 2.294 34.224 31.823 0.179 0.000 1.144 340 V HN -0.024 nan 8.190 nan 0.000 0.465 341 V N 1.484 121.536 119.914 0.230 0.000 2.277 341 V HA 0.319 4.439 4.120 0.000 0.000 0.269 341 V C -1.515 174.661 176.094 0.136 0.000 1.036 341 V CA -1.198 61.195 62.300 0.155 0.000 0.821 341 V CB 0.250 32.222 31.823 0.248 0.000 1.052 341 V HN 0.827 nan 8.190 nan 0.000 0.462 342 P HA -0.213 nan 4.420 nan 0.000 0.216 342 P C 1.563 179.080 177.300 0.361 0.000 1.167 342 P CA 1.868 65.109 63.100 0.235 0.000 0.933 342 P CB -0.013 31.850 31.700 0.271 0.000 0.793 343 F N -1.663 118.281 119.950 -0.010 0.000 2.095 343 F HA -0.072 4.455 4.527 0.000 0.000 0.298 343 F C -0.297 175.529 175.800 0.043 0.000 1.104 343 F CA 1.126 59.053 58.000 -0.122 0.000 1.232 343 F CB -3.063 35.562 39.000 -0.625 0.000 0.987 343 F HN 0.105 nan 8.300 nan 0.000 0.475 344 P HA -0.075 nan 4.420 nan 0.000 0.216 344 P C 1.674 179.039 177.300 0.109 0.000 1.153 344 P CA 2.160 65.371 63.100 0.185 0.000 0.848 344 P CB -0.245 31.582 31.700 0.212 0.000 0.787 345 T N -1.197 113.416 114.554 0.099 0.000 2.777 345 T HA -0.093 4.257 4.350 0.000 0.000 0.266 345 T C 2.002 176.800 174.700 0.162 0.000 1.040 345 T CA 1.586 63.740 62.100 0.091 0.000 1.141 345 T CB -0.944 67.990 68.868 0.110 0.000 0.868 345 T HN 0.056 nan 8.240 nan 0.000 0.444 346 S N 0.947 116.773 115.700 0.211 0.000 2.383 346 S HA -0.114 4.356 4.470 0.000 0.000 0.227 346 S C 2.169 176.894 174.600 0.208 0.000 1.026 346 S CA 0.964 59.289 58.200 0.209 0.000 0.981 346 S CB -0.273 63.071 63.200 0.240 0.000 0.818 346 S HN 0.568 nan 8.310 nan 0.000 0.472 347 Q N 0.960 120.919 119.800 0.265 0.000 2.079 347 Q HA -0.062 4.278 4.340 0.000 0.000 0.200 347 Q C 2.184 178.322 176.000 0.231 0.000 0.974 347 Q CA 1.287 57.265 55.803 0.292 0.000 0.840 347 Q CB -0.346 28.599 28.738 0.345 0.000 0.898 347 Q HN 0.527 nan 8.270 nan 0.000 0.430 348 A N 0.804 123.706 122.820 0.137 0.000 1.883 348 A HA -0.275 4.045 4.320 0.000 0.000 0.217 348 A C 1.972 179.603 177.584 0.078 0.000 1.186 348 A CA 1.842 53.910 52.037 0.052 0.000 0.624 348 A CB -0.638 18.316 19.000 -0.077 0.000 0.822 348 A HN 0.581 nan 8.150 nan 0.000 0.444 349 Q N -0.751 119.114 119.800 0.110 0.000 2.079 349 Q HA -0.038 4.302 4.340 0.000 0.000 0.200 349 Q C 2.453 178.510 176.000 0.096 0.000 0.974 349 Q CA 1.181 57.061 55.803 0.128 0.000 0.840 349 Q CB -0.391 28.424 28.738 0.129 0.000 0.898 349 Q HN 0.679 nan 8.270 nan 0.000 0.430 350 A N 1.550 124.420 122.820 0.083 0.000 1.877 350 A HA -0.166 4.154 4.320 0.000 0.000 0.216 350 A C 2.379 179.994 177.584 0.052 0.000 1.186 350 A CA 1.714 53.755 52.037 0.007 0.000 0.620 350 A CB -0.957 18.058 19.000 0.025 0.000 0.822 350 A HN 0.396 nan 8.150 nan 0.000 0.443 351 A N -1.147 121.823 122.820 0.250 0.000 1.892 351 A HA -0.130 4.190 4.320 0.000 0.000 0.218 351 A C 2.075 179.815 177.584 0.260 0.000 1.188 351 A CA 1.908 54.148 52.037 0.338 0.000 0.631 351 A CB -0.785 18.453 19.000 0.395 0.000 0.822 351 A HN 0.706 nan 8.150 nan 0.000 0.447 352 F N 0.186 120.184 119.950 0.081 0.000 2.102 352 F HA -0.108 4.419 4.527 0.000 0.000 0.298 352 F C 1.860 177.720 175.800 0.100 0.000 1.105 352 F CA 1.484 59.550 58.000 0.110 0.000 1.239 352 F CB -0.553 38.518 39.000 0.117 0.000 0.991 352 F HN 0.206 nan 8.300 nan 0.000 0.474 353 L N 0.932 122.090 121.223 -0.108 0.000 2.042 353 L HA -0.061 4.279 4.340 0.000 0.000 0.210 353 L C 2.405 179.073 176.870 -0.337 0.000 1.076 353 L CA 2.198 56.757 54.840 -0.468 0.000 0.749 353 L CB -1.591 40.061 42.059 -0.679 0.000 0.893 353 L HN 0.159 nan 8.230 nan 0.000 0.432 354 A N -0.220 122.523 122.820 -0.129 0.000 1.865 354 A HA -0.239 4.081 4.320 0.000 0.000 0.217 354 A C 2.418 180.097 177.584 0.158 0.000 1.191 354 A CA 1.987 54.059 52.037 0.060 0.000 0.623 354 A CB -0.589 18.426 19.000 0.024 0.000 0.826 354 A HN 0.522 nan 8.150 nan 0.000 0.444 355 R N -0.861 119.694 120.500 0.092 0.000 2.189 355 R HA 0.001 4.341 4.340 0.000 0.000 0.223 355 R C 1.776 178.112 176.300 0.061 0.000 1.092 355 R CA 1.077 57.234 56.100 0.094 0.000 0.989 355 R CB -0.261 30.111 30.300 0.121 0.000 0.876 355 R HN 0.413 nan 8.270 nan 0.000 0.457 356 V N -1.112 118.788 119.914 -0.023 0.000 2.535 356 V HA -0.126 3.994 4.120 0.000 0.000 0.246 356 V C 1.470 177.705 176.094 0.235 0.000 1.045 356 V CA 1.005 63.284 62.300 -0.035 0.000 1.058 356 V CB -0.277 31.396 31.823 -0.250 0.000 0.689 356 V HN 0.411 nan 8.190 nan 0.000 0.461 357 W N 0.712 122.097 121.300 0.141 0.000 2.678 357 W HA 0.054 4.714 4.660 -0.000 0.000 0.256 357 W C 2.499 179.208 176.519 0.317 0.000 1.280 357 W CA 1.032 58.499 57.345 0.203 0.000 1.345 357 W CB -0.695 28.843 29.460 0.130 0.000 1.118 357 W HN 0.458 nan 8.180 nan 0.000 0.629 358 S N -1.164 114.816 115.700 0.466 0.000 2.577 358 S HA 0.353 4.823 4.470 0.000 0.000 0.219 358 S C 1.649 176.305 174.600 0.094 0.000 0.962 358 S CA 0.481 58.793 58.200 0.187 0.000 0.921 358 S CB -0.100 63.070 63.200 -0.051 0.000 0.789 358 S HN 0.349 nan 8.310 nan 0.000 0.497 359 G N 1.956 110.836 108.800 0.132 0.000 2.168 359 G HA2 -0.322 3.638 3.960 0.000 0.000 0.263 359 G HA3 -0.322 3.638 3.960 0.000 0.000 0.263 359 G C 0.844 175.767 174.900 0.037 0.000 0.977 359 G CA 0.413 45.555 45.100 0.071 0.000 0.659 359 G HN 0.564 nan 8.290 nan 0.000 0.533 360 R N -0.889 119.635 120.500 0.041 0.000 2.299 360 R HA 0.444 4.784 4.340 0.000 0.000 0.197 360 R C 0.791 177.111 176.300 0.034 0.000 0.971 360 R CA 0.540 56.658 56.100 0.030 0.000 1.030 360 R CB 0.162 30.482 30.300 0.033 0.000 0.932 360 R HN 0.442 nan 8.270 nan 0.000 0.477 361 L N 0.330 121.570 121.223 0.028 0.000 2.424 361 L HA 0.443 4.783 4.340 0.000 0.000 0.258 361 L C -0.883 175.968 176.870 -0.032 0.000 0.995 361 L CA -1.176 53.672 54.840 0.014 0.000 0.821 361 L CB 2.247 44.340 42.059 0.057 0.000 1.383 361 L HN -0.196 nan 8.230 nan 0.000 0.410 362 K N 3.001 123.367 120.400 -0.058 0.000 2.292 362 K HA 0.571 4.891 4.320 0.000 0.000 0.257 362 K C -0.819 175.694 176.600 -0.146 0.000 0.940 362 K CA -0.612 55.621 56.287 -0.091 0.000 0.811 362 K CB 2.426 34.882 32.500 -0.075 0.000 1.120 362 K HN 0.465 nan 8.250 nan 0.000 0.428 363 L N 4.624 125.732 121.223 -0.192 0.000 2.417 363 L HA 0.228 4.568 4.340 0.000 0.000 0.268 363 L C -1.334 175.405 176.870 -0.219 0.000 1.158 363 L CA -1.506 53.188 54.840 -0.242 0.000 0.819 363 L CB 0.302 42.144 42.059 -0.361 0.000 1.112 363 L HN 0.387 nan 8.230 nan 0.000 0.458 364 P HA 0.059 nan 4.420 nan 0.000 0.274 364 P C -0.484 176.677 177.300 -0.231 0.000 1.260 364 P CA -0.520 62.445 63.100 -0.225 0.000 0.793 364 P CB 0.403 31.968 31.700 -0.225 0.000 1.048 365 S N -0.509 115.091 115.700 -0.167 0.000 2.549 365 S HA -0.071 4.399 4.470 0.000 0.000 0.278 365 S C 1.298 175.797 174.600 -0.168 0.000 1.344 365 S CA 0.014 58.132 58.200 -0.136 0.000 1.025 365 S CB 0.333 63.478 63.200 -0.092 0.000 0.851 365 S HN 0.616 nan 8.310 nan 0.000 0.530 366 K N 1.373 121.699 120.400 -0.124 0.000 2.097 366 K HA -0.211 4.109 4.320 0.000 0.000 0.206 366 K C 2.213 178.758 176.600 -0.093 0.000 1.049 366 K CA 1.745 57.963 56.287 -0.115 0.000 0.933 366 K CB -0.351 32.107 32.500 -0.071 0.000 0.717 366 K HN 0.915 nan 8.250 nan 0.000 0.442 367 E N 0.387 120.547 120.200 -0.068 0.000 2.077 367 E HA -0.262 4.088 4.350 0.000 0.000 0.193 367 E C 1.953 178.531 176.600 -0.035 0.000 0.989 367 E CA 1.399 57.776 56.400 -0.039 0.000 0.800 367 E CB -0.276 29.407 29.700 -0.029 0.000 0.746 367 E HN 0.441 nan 8.360 nan 0.000 0.452 368 E N 0.666 120.828 120.200 -0.064 0.000 2.150 368 E HA -0.206 4.144 4.350 0.000 0.000 0.193 368 E C 2.261 178.832 176.600 -0.047 0.000 0.985 368 E CA 0.915 57.290 56.400 -0.042 0.000 0.814 368 E CB 0.085 29.749 29.700 -0.060 0.000 0.752 368 E HN 0.399 nan 8.360 nan 0.000 0.466 369 Q N 0.091 119.766 119.800 -0.209 0.000 2.084 369 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 369 Q C 2.345 178.398 176.000 0.088 0.000 0.978 369 Q CA 1.177 56.779 55.803 -0.335 0.000 0.844 369 Q CB -0.004 28.405 28.738 -0.549 0.000 0.898 369 Q HN 0.354 nan 8.270 nan 0.000 0.426 370 L N 0.516 121.771 121.223 0.054 0.000 2.201 370 L HA -0.178 4.162 4.340 0.000 0.000 0.212 370 L C 2.433 179.387 176.870 0.140 0.000 1.105 370 L CA 0.963 55.871 54.840 0.114 0.000 0.775 370 L CB -0.254 41.840 42.059 0.058 0.000 0.913 370 L HN 0.155 nan 8.230 nan 0.000 0.440 371 K N -0.416 120.058 120.400 0.122 0.000 2.062 371 K HA -0.235 4.085 4.320 0.000 0.000 0.205 371 K C 2.063 178.754 176.600 0.152 0.000 1.051 371 K CA 1.398 57.748 56.287 0.105 0.000 0.941 371 K CB -0.248 32.298 32.500 0.078 0.000 0.719 371 K HN 0.264 nan 8.250 nan 0.000 0.440 372 W N 2.222 123.569 121.300 0.079 0.000 2.318 372 W HA -0.299 4.361 4.660 0.000 0.000 0.313 372 W C 2.206 178.769 176.519 0.074 0.000 1.221 372 W CA 2.280 59.702 57.345 0.128 0.000 1.266 372 W CB -0.275 29.367 29.460 0.303 0.000 1.150 372 W HN 0.220 nan 8.180 nan 0.000 0.496 373 Q N 0.045 120.018 119.800 0.289 0.000 2.079 373 Q HA -0.235 4.105 4.340 0.000 0.000 0.200 373 Q C 1.888 177.853 176.000 -0.059 0.000 0.974 373 Q CA 2.136 57.973 55.803 0.057 0.000 0.840 373 Q CB -0.456 28.449 28.738 0.278 0.000 0.898 373 Q HN 0.180 nan 8.270 nan 0.000 0.430 374 D N 0.532 120.946 120.400 0.023 0.000 2.092 374 D HA -0.183 4.457 4.640 0.000 0.000 0.193 374 D C 1.689 177.976 176.300 -0.021 0.000 0.994 374 D CA 1.495 55.508 54.000 0.021 0.000 0.828 374 D CB -0.120 40.694 40.800 0.023 0.000 0.963 374 D HN 0.430 nan 8.370 nan 0.000 0.450 375 E N 0.030 120.183 120.200 -0.078 0.000 2.153 375 E HA -0.123 4.227 4.350 0.000 0.000 0.194 375 E C 1.131 177.662 176.600 -0.116 0.000 0.988 375 E CA -0.026 56.334 56.400 -0.067 0.000 0.811 375 E CB 0.022 29.664 29.700 -0.097 0.000 0.746 375 E HN 0.124 nan 8.360 nan 0.000 0.466 379 S N 1.630 117.184 115.700 -0.244 0.000 2.481 379 S HA 0.041 4.511 4.470 0.000 0.000 0.231 379 S C 1.665 176.105 174.600 -0.266 0.000 0.996 379 S CA 1.174 59.176 58.200 -0.330 0.000 0.942 379 S CB -0.532 62.560 63.200 -0.181 0.000 0.768 379 S HN 0.506 nan 8.310 nan 0.000 0.520 380 L N 0.860 121.956 121.223 -0.211 0.000 2.341 380 L HA 0.146 4.486 4.340 0.000 0.000 0.214 380 L C 0.654 177.438 176.870 -0.144 0.000 1.115 380 L CA 0.167 54.912 54.840 -0.159 0.000 0.820 380 L CB -0.746 41.236 42.059 -0.129 0.000 0.944 380 L HN 0.219 nan 8.230 nan 0.000 0.452 381 S N 0.541 116.135 115.700 -0.177 0.000 3.628 381 S HA -0.187 4.283 4.470 0.000 0.000 0.373 381 S C 1.260 175.811 174.600 -0.081 0.000 0.968 381 S CA 0.551 58.663 58.200 -0.146 0.000 1.215 381 S CB -1.585 61.519 63.200 -0.160 0.000 0.912 381 S HN 0.848 nan 8.310 nan 0.000 0.495 382 G N -0.066 108.699 108.800 -0.058 0.000 2.245 382 G HA2 -0.169 3.791 3.960 0.000 0.000 0.264 382 G HA3 -0.169 3.791 3.960 0.000 0.000 0.264 382 G C 0.291 175.168 174.900 -0.038 0.000 0.985 382 G CA 0.343 45.421 45.100 -0.036 0.000 0.625 382 G HN 2.068 nan 8.290 nan 0.000 0.536 383 A N 0.658 123.448 122.820 -0.050 0.000 3.056 383 A HA 0.573 4.893 4.320 0.000 0.000 0.274 383 A C 1.438 178.988 177.584 -0.057 0.000 1.661 383 A CA 0.544 52.557 52.037 -0.041 0.000 1.363 383 A CB -0.283 18.695 19.000 -0.037 0.000 1.139 383 A HN 0.305 nan 8.150 nan 0.000 0.598 384 N N 1.677 120.336 118.700 -0.068 0.000 2.289 384 N HA -0.120 4.620 4.740 0.000 0.000 0.184 384 N C 0.963 176.398 175.510 -0.124 0.000 1.016 384 N CA 0.928 53.888 53.050 -0.149 0.000 0.872 384 N CB -0.254 38.146 38.487 -0.146 0.000 0.973 384 N HN 0.886 nan 8.380 nan 0.000 0.433 388 H N 0.205 119.304 119.070 0.049 0.000 2.553 388 H HA 0.271 4.827 4.556 0.000 0.000 0.265 388 H C 0.800 175.945 175.328 -0.306 0.000 0.964 388 H CA 0.866 56.770 56.048 -0.240 0.000 1.156 388 H CB 0.254 29.892 29.762 -0.207 0.000 1.411 388 H HN 0.058 nan 8.280 nan 0.000 0.558 389 S N 1.163 116.803 115.700 -0.100 0.000 2.525 389 S HA 0.086 4.556 4.470 0.000 0.000 0.285 389 S C 0.627 175.199 174.600 -0.047 0.000 1.283 389 S CA -0.351 57.804 58.200 -0.075 0.000 1.072 389 S CB -0.100 63.116 63.200 0.027 0.000 0.867 389 S HN 0.330 nan 8.310 nan 0.000 0.492 390 L N 4.108 125.327 121.223 -0.007 0.000 3.083 390 L HA 0.335 4.675 4.340 0.000 0.000 0.286 390 L C 0.127 177.065 176.870 0.114 0.000 1.307 390 L CA -0.613 54.220 54.840 -0.010 0.000 0.897 390 L CB 0.417 42.399 42.059 -0.127 0.000 1.306 390 L HN 0.545 nan 8.230 nan 0.000 0.569 391 D N 0.762 121.271 120.400 0.181 0.000 2.478 391 D HA -0.143 4.497 4.640 0.000 0.000 0.234 391 D C -0.079 176.346 176.300 0.209 0.000 1.154 391 D CA 0.350 54.491 54.000 0.234 0.000 0.874 391 D CB 0.599 41.514 40.800 0.192 0.000 1.198 391 D HN 0.112 nan 8.370 nan 0.000 0.455 392 Y N 4.229 124.631 120.300 0.169 0.000 2.805 392 Y HA 0.035 4.585 4.550 -0.000 0.000 0.337 392 Y C -1.204 174.759 175.900 0.104 0.000 1.252 392 Y CA -0.961 57.231 58.100 0.153 0.000 1.515 392 Y CB 0.699 39.255 38.460 0.160 0.000 1.305 392 Y HN 0.326 nan 8.280 nan 0.000 0.600 393 P HA 0.056 nan 4.420 nan 0.000 0.257 393 P C 0.163 177.301 177.300 -0.269 0.000 1.325 393 P CA 0.531 63.030 63.100 -1.001 0.000 0.850 393 P CB 0.297 31.366 31.700 -1.051 0.000 1.324 394 K N 1.098 121.440 120.400 -0.097 0.000 2.026 394 K HA -0.146 4.174 4.320 0.000 0.000 0.208 394 K C 1.799 178.429 176.600 0.049 0.000 1.048 394 K CA 1.918 58.196 56.287 -0.014 0.000 0.929 394 K CB -0.325 32.172 32.500 -0.004 0.000 0.713 394 K HN 0.265 nan 8.250 nan 0.000 0.439 395 D N 1.073 121.534 120.400 0.100 0.000 2.117 395 D HA -0.166 4.474 4.640 0.000 0.000 0.197 395 D C 1.792 178.115 176.300 0.039 0.000 0.987 395 D CA 1.518 55.580 54.000 0.104 0.000 0.829 395 D CB -0.416 40.485 40.800 0.168 0.000 0.961 395 D HN 0.135 nan 8.370 nan 0.000 0.460 396 A N 0.662 123.590 122.820 0.181 0.000 1.858 396 A HA -0.153 4.167 4.320 0.000 0.000 0.216 396 A C 2.455 180.015 177.584 -0.041 0.000 1.190 396 A CA 2.570 54.711 52.037 0.173 0.000 0.617 396 A CB -1.235 18.067 19.000 0.504 0.000 0.827 396 A HN 0.323 nan 8.150 nan 0.000 0.443 397 T N -1.501 113.041 114.554 -0.020 0.000 2.720 397 T HA -0.196 4.154 4.350 0.000 0.000 0.268 397 T C 1.795 176.441 174.700 -0.091 0.000 1.037 397 T CA 1.811 63.874 62.100 -0.061 0.000 1.144 397 T CB -0.454 68.394 68.868 -0.033 0.000 0.864 397 T HN 0.554 nan 8.240 nan 0.000 0.444 398 Y N 2.423 122.619 120.300 -0.173 0.000 2.114 398 Y HA -0.155 4.395 4.550 0.000 0.000 0.284 398 Y C 2.150 177.872 175.900 -0.296 0.000 1.143 398 Y CA 1.401 59.373 58.100 -0.213 0.000 1.135 398 Y CB -0.592 37.793 38.460 -0.125 0.000 0.980 398 Y HN 0.297 nan 8.280 nan 0.000 0.499 399 I N -0.368 120.021 120.570 -0.303 0.000 2.361 399 I HA -0.218 3.952 4.170 0.000 0.000 0.251 399 I C 1.598 177.470 176.117 -0.408 0.000 1.133 399 I CA 1.859 62.890 61.300 -0.448 0.000 1.413 399 I CB -0.814 36.839 38.000 -0.580 0.000 1.073 399 I HN 0.095 nan 8.210 nan 0.000 0.424 400 N N 1.369 119.834 118.700 -0.391 0.000 2.354 400 N HA -0.130 4.610 4.740 0.000 0.000 0.179 400 N C 1.740 177.122 175.510 -0.214 0.000 1.021 400 N CA 1.209 54.069 53.050 -0.316 0.000 0.887 400 N CB -0.316 37.895 38.487 -0.460 0.000 0.974 400 N HN 0.595 nan 8.380 nan 0.000 0.437 401 K N 0.546 120.701 120.400 -0.409 0.000 2.025 401 K HA -0.032 4.288 4.320 0.000 0.000 0.207 401 K C 1.498 177.514 176.600 -0.973 0.000 1.049 401 K CA 0.791 56.685 56.287 -0.654 0.000 0.933 401 K CB 0.011 32.056 32.500 -0.758 0.000 0.714 401 K HN -0.078 nan 8.250 nan 0.000 0.438 402 L N 1.112 121.789 121.223 -0.909 0.000 2.141 402 L HA -0.153 4.187 4.340 0.000 0.000 0.209 402 L C 2.512 179.202 176.870 -0.301 0.000 1.094 402 L CA 1.558 55.919 54.840 -0.799 0.000 0.763 402 L CB -0.917 40.700 42.059 -0.737 0.000 0.908 402 L HN 0.417 nan 8.230 nan 0.000 0.437 403 H N -0.189 118.731 119.070 -0.249 0.000 2.389 403 H HA -0.128 4.428 4.556 0.000 0.000 0.299 403 H C 1.150 176.487 175.328 0.015 0.000 1.081 403 H CA 1.738 57.763 56.048 -0.037 0.000 1.345 403 H CB 0.296 30.121 29.762 0.104 0.000 1.393 403 H HN 0.310 nan 8.280 nan 0.000 0.520 404 D N -0.448 120.032 120.400 0.133 0.000 2.277 404 D HA -0.096 4.544 4.640 0.000 0.000 0.208 404 D C 1.922 178.352 176.300 0.217 0.000 0.962 404 D CA 0.281 54.377 54.000 0.160 0.000 0.865 404 D CB -0.413 40.497 40.800 0.182 0.000 0.939 404 D HN 0.433 nan 8.370 nan 0.000 0.510 405 W N 0.624 121.897 121.300 -0.045 0.000 2.476 405 W HA 0.012 4.672 4.660 0.000 0.000 0.281 405 W C 2.184 178.736 176.519 0.054 0.000 1.230 405 W CA -0.533 56.803 57.345 -0.015 0.000 1.287 405 W CB -1.194 28.195 29.460 -0.118 0.000 1.108 405 W HN 0.061 nan 8.180 nan 0.000 0.567 406 C N 0.371 119.819 119.300 0.248 0.000 2.466 406 C HA -0.119 4.341 4.460 0.000 0.000 0.278 406 C C 2.557 177.591 174.990 0.074 0.000 1.288 406 C CA 0.607 59.733 59.018 0.180 0.000 1.722 406 C CB -0.827 26.979 27.740 0.110 0.000 2.017 406 C HN 0.159 nan 8.230 nan 0.000 0.488 407 K N 0.814 121.206 120.400 -0.014 0.000 2.160 407 K HA -0.141 4.179 4.320 0.000 0.000 0.206 407 K C 1.761 178.379 176.600 0.030 0.000 1.047 407 K CA 1.189 57.456 56.287 -0.033 0.000 0.930 407 K CB -0.548 31.915 32.500 -0.062 0.000 0.720 407 K HN 0.562 nan 8.250 nan 0.000 0.450 408 Q N 0.155 119.999 119.800 0.073 0.000 2.482 408 Q HA 0.111 4.452 4.340 0.000 0.000 0.209 408 Q C 0.409 176.445 176.000 0.059 0.000 0.961 408 Q CA 0.061 55.904 55.803 0.067 0.000 0.945 408 Q CB -0.180 28.605 28.738 0.079 0.000 1.012 408 Q HN 0.206 nan 8.270 nan 0.000 0.515 409 A N 1.680 124.543 122.820 0.071 0.000 2.483 409 A HA 0.332 4.652 4.320 0.000 0.000 0.238 409 A C 0.438 178.044 177.584 0.037 0.000 1.070 409 A CA 0.389 52.464 52.037 0.063 0.000 0.770 409 A CB 0.218 19.265 19.000 0.078 0.000 1.008 409 A HN 0.268 nan 8.150 nan 0.000 0.497 410 T N 0.210 114.781 114.554 0.027 0.000 2.956 410 T HA 0.717 5.067 4.350 0.000 0.000 0.312 410 T C -3.032 171.673 174.700 0.008 0.000 1.151 410 T CA -1.322 60.787 62.100 0.015 0.000 1.024 410 T CB 1.892 70.767 68.868 0.011 0.000 1.140 410 T HN 0.547 nan 8.240 nan 0.000 0.473 411 P HA 0.368 nan 4.420 nan 0.000 0.276 411 P C -0.433 176.871 177.300 0.006 0.000 1.261 411 P CA -0.499 62.602 63.100 0.002 0.000 0.800 411 P CB 0.687 32.384 31.700 -0.004 0.000 1.066 412 V N 2.089 122.007 119.914 0.007 0.000 2.470 412 V HA 0.057 4.177 4.120 0.000 0.000 0.276 412 V C 0.899 176.997 176.094 0.007 0.000 1.040 412 V CA -0.072 62.234 62.300 0.009 0.000 1.008 412 V CB -0.222 31.606 31.823 0.008 0.000 0.990 412 V HN 0.308 nan 8.190 nan 0.000 0.477 413 L N 3.675 124.905 121.223 0.010 0.000 2.418 413 L HA 0.297 4.637 4.340 0.000 0.000 0.265 413 L C 1.680 178.556 176.870 0.010 0.000 1.143 413 L CA -0.109 54.735 54.840 0.008 0.000 0.809 413 L CB 0.551 42.617 42.059 0.011 0.000 1.124 413 L HN 0.677 nan 8.230 nan 0.000 0.456 414 E N 0.743 120.947 120.200 0.007 0.000 2.118 414 E HA -0.142 4.208 4.350 0.000 0.000 0.195 414 E C -0.093 176.515 176.600 0.013 0.000 0.992 414 E CA 1.101 57.505 56.400 0.008 0.000 0.804 414 E CB 0.446 30.148 29.700 0.004 0.000 0.741 414 E HN 0.441 nan 8.360 nan 0.000 0.458 415 E N 1.341 121.552 120.200 0.019 0.000 2.235 415 E HA 0.169 4.519 4.350 0.000 0.000 0.252 415 E C -1.241 175.389 176.600 0.049 0.000 0.886 415 E CA -0.248 56.170 56.400 0.030 0.000 0.767 415 E CB 1.511 31.229 29.700 0.030 0.000 1.205 415 E HN 0.109 nan 8.360 nan 0.000 0.421 416 E N 2.232 122.461 120.200 0.048 0.000 2.115 416 E HA 0.122 4.472 4.350 0.000 0.000 0.282 416 E C -0.136 176.520 176.600 0.095 0.000 0.987 416 E CA -0.722 55.721 56.400 0.070 0.000 0.797 416 E CB 0.728 30.450 29.700 0.038 0.000 1.086 416 E HN 0.329 nan 8.360 nan 0.000 0.397 417 F N 6.783 126.740 119.950 0.011 0.000 2.593 417 F HA 0.026 4.553 4.527 0.000 0.000 0.393 417 F C -1.633 174.186 175.800 0.032 0.000 1.037 417 F CA -1.521 56.490 58.000 0.017 0.000 1.195 417 F CB 0.294 39.304 39.000 0.017 0.000 1.034 417 F HN 0.236 nan 8.300 nan 0.000 0.552 418 P HA -0.013 nan 4.420 nan 0.000 0.267 418 P C -1.009 176.086 177.300 -0.342 0.000 1.200 418 P CA -0.185 62.699 63.100 -0.359 0.000 0.772 418 P CB 1.131 32.657 31.700 -0.290 0.000 0.855 419 S N 2.480 118.135 115.700 -0.076 0.000 2.498 419 S HA 0.478 4.948 4.470 0.000 0.000 0.317 419 S C -2.378 172.334 174.600 0.186 0.000 1.090 419 S CA -1.701 56.527 58.200 0.047 0.000 1.089 419 S CB 0.646 63.855 63.200 0.015 0.000 0.997 419 S HN 0.334 nan 8.310 nan 0.000 0.470 420 P HA 0.201 nan 4.420 nan 0.000 0.272 420 P C -1.446 175.936 177.300 0.136 0.000 1.223 420 P CA -0.196 62.979 63.100 0.126 0.000 0.784 420 P CB 0.416 32.144 31.700 0.047 0.000 0.923 421 Y N 0.709 120.993 120.300 -0.027 0.000 2.441 421 Y HA 0.422 4.972 4.550 0.000 0.000 0.334 421 Y C -1.640 174.340 175.900 0.133 0.000 1.061 421 Y CA -0.749 57.255 58.100 -0.161 0.000 1.032 421 Y CB 1.322 39.493 38.460 -0.481 0.000 1.266 421 Y HN 0.297 nan 8.280 nan 0.000 0.441 422 W N 6.045 127.028 121.300 -0.528 0.000 2.283 422 W HA 0.581 5.241 4.660 -0.000 0.000 0.317 422 W C 0.420 176.759 176.519 -0.300 0.000 1.042 422 W CA -1.253 55.922 57.345 -0.283 0.000 1.348 422 W CB 1.169 30.516 29.460 -0.189 0.000 1.216 422 W HN 0.793 nan 8.180 nan 0.000 0.404 423 G N 1.269 110.157 108.800 0.147 0.000 2.516 423 G HA2 -0.004 3.956 3.960 0.000 0.000 0.276 423 G HA3 -0.004 3.956 3.960 0.000 0.000 0.276 423 G C 0.695 175.639 174.900 0.073 0.000 1.390 423 G CA -0.219 44.978 45.100 0.162 0.000 1.050 423 G HN 0.493 nan 8.290 nan 0.000 0.519 424 E N -0.906 119.335 120.200 0.069 0.000 2.110 424 E HA -0.134 4.216 4.350 0.000 0.000 0.193 424 E C 2.258 178.849 176.600 -0.015 0.000 0.988 424 E CA 1.245 57.667 56.400 0.036 0.000 0.804 424 E CB -0.014 29.710 29.700 0.039 0.000 0.745 424 E HN 0.497 nan 8.360 nan 0.000 0.458 425 K N 0.208 120.591 120.400 -0.028 0.000 2.057 425 K HA -0.178 4.142 4.320 0.000 0.000 0.206 425 K C 1.823 178.330 176.600 -0.156 0.000 1.050 425 K CA 1.466 57.708 56.287 -0.076 0.000 0.935 425 K CB 0.161 32.627 32.500 -0.057 0.000 0.715 425 K HN -0.040 nan 8.250 nan 0.000 0.439 426 E N 0.383 120.474 120.200 -0.183 0.000 2.028 426 E HA -0.084 4.267 4.350 0.000 0.000 0.191 426 E C 1.996 178.305 176.600 -0.485 0.000 0.988 426 E CA 1.163 57.322 56.400 -0.402 0.000 0.799 426 E CB -0.002 29.416 29.700 -0.471 0.000 0.755 426 E HN 0.203 nan 8.360 nan 0.000 0.447 427 R N 0.157 120.511 120.500 -0.244 0.000 2.105 427 R HA -0.125 4.215 4.340 0.000 0.000 0.239 427 R C 2.523 178.616 176.300 -0.344 0.000 1.135 427 R CA 1.401 57.403 56.100 -0.164 0.000 0.967 427 R CB -0.524 29.862 30.300 0.143 0.000 0.861 427 R HN 0.098 nan 8.270 nan 0.000 0.442 428 S N 0.869 116.432 115.700 -0.228 0.000 2.356 428 S HA -0.101 4.369 4.470 0.000 0.000 0.223 428 S C 1.969 176.398 174.600 -0.286 0.000 1.032 428 S CA 1.029 59.102 58.200 -0.212 0.000 1.005 428 S CB -0.103 63.022 63.200 -0.125 0.000 0.867 428 S HN 0.217 nan 8.310 nan 0.000 0.449 429 I N 0.980 121.360 120.570 -0.318 0.000 2.286 429 I HA -0.139 4.031 4.170 0.000 0.000 0.248 429 I C 2.733 178.612 176.117 -0.397 0.000 1.115 429 I CA 1.376 62.481 61.300 -0.325 0.000 1.392 429 I CB -0.325 37.464 38.000 -0.351 0.000 1.065 429 I HN 0.261 nan 8.210 nan 0.000 0.418 430 R N 1.357 121.527 120.500 -0.550 0.000 2.148 430 R HA -0.176 4.164 4.340 0.000 0.000 0.227 430 R C 2.007 177.966 176.300 -0.568 0.000 1.103 430 R CA 1.513 57.274 56.100 -0.564 0.000 0.983 430 R CB -0.398 29.505 30.300 -0.663 0.000 0.874 430 R HN 0.415 nan 8.270 nan 0.000 0.451 431 E N -0.260 119.490 120.200 -0.750 0.000 2.072 431 E HA -0.067 4.283 4.350 0.000 0.000 0.190 431 E C -0.182 176.313 176.600 -0.176 0.000 0.982 431 E CA 0.586 56.627 56.400 -0.599 0.000 0.803 431 E CB 0.112 29.521 29.700 -0.484 0.000 0.755 431 E HN 0.345 nan 8.360 nan 0.000 0.453 435 S N 1.010 116.799 115.700 0.148 0.000 2.377 435 S HA -0.051 4.419 4.470 0.000 0.000 0.223 435 S C 1.555 176.184 174.600 0.047 0.000 1.030 435 S CA 1.212 59.464 58.200 0.087 0.000 0.970 435 S CB -0.171 63.065 63.200 0.059 0.000 0.830 435 S HN 0.126 nan 8.310 nan 0.000 0.473 436 I N 1.577 122.167 120.570 0.032 0.000 2.226 436 I HA -0.207 3.963 4.170 0.000 0.000 0.245 436 I C 2.712 178.845 176.117 0.028 0.000 1.100 436 I CA 1.232 62.569 61.300 0.062 0.000 1.374 436 I CB -0.310 37.738 38.000 0.081 0.000 1.057 436 I HN 0.237 nan 8.210 nan 0.000 0.413 437 R N 1.532 121.934 120.500 -0.164 0.000 2.066 437 R HA -0.154 4.186 4.340 0.000 0.000 0.232 437 R C 2.436 178.659 176.300 -0.129 0.000 1.131 437 R CA 1.618 57.334 56.100 -0.640 0.000 0.955 437 R CB -0.333 29.594 30.300 -0.622 0.000 0.851 437 R HN 0.291 nan 8.270 nan 0.000 0.432 438 A N 1.625 124.461 122.820 0.026 0.000 1.917 438 A HA -0.236 4.084 4.320 0.000 0.000 0.219 438 A C 2.160 179.788 177.584 0.073 0.000 1.182 438 A CA 1.842 53.935 52.037 0.093 0.000 0.633 438 A CB -0.618 18.434 19.000 0.086 0.000 0.819 438 A HN 0.459 nan 8.150 nan 0.000 0.448 439 K N -1.725 118.702 120.400 0.045 0.000 2.097 439 K HA -0.129 4.191 4.320 0.000 0.000 0.205 439 K C 1.826 178.431 176.600 0.007 0.000 1.050 439 K CA 1.409 57.715 56.287 0.030 0.000 0.938 439 K CB -0.301 32.219 32.500 0.034 0.000 0.718 439 K HN 0.408 nan 8.250 nan 0.000 0.442 440 F N 0.476 120.325 119.950 -0.169 0.000 2.171 440 F HA -0.118 4.409 4.527 -0.000 0.000 0.300 440 F C 1.178 176.755 175.800 -0.371 0.000 1.090 440 F CA 1.485 59.306 58.000 -0.299 0.000 1.293 440 F CB -0.028 38.697 39.000 -0.458 0.000 1.013 440 F HN -0.038 nan 8.300 nan 0.000 0.486 441 F N 0.124 120.034 119.950 -0.066 0.000 2.695 441 F HA 0.321 4.848 4.527 0.000 0.000 0.303 441 F C 1.525 177.274 175.800 -0.086 0.000 1.091 441 F CA 0.302 58.242 58.000 -0.101 0.000 1.300 441 F CB -0.102 38.899 39.000 0.002 0.000 1.071 441 F HN 0.010 nan 8.300 nan 0.000 0.578 442 G N 2.778 111.609 108.800 0.053 0.000 2.359 442 G HA2 -0.286 3.675 3.960 0.000 0.000 0.298 442 G HA3 -0.286 3.675 3.960 0.000 0.000 0.298 442 G C 0.054 174.982 174.900 0.048 0.000 1.030 442 G CA 0.722 45.838 45.100 0.027 0.000 1.149 442 G HN 0.537 nan 8.290 nan 0.000 0.512 443 I N -4.674 115.933 120.570 0.062 0.000 4.162 443 I HA 0.915 5.085 4.170 0.000 0.000 0.236 443 I C 0.642 176.772 176.117 0.021 0.000 1.052 443 I CA -0.553 60.770 61.300 0.038 0.000 1.457 443 I CB 0.694 38.718 38.000 0.041 0.000 1.329 443 I HN 0.436 nan 8.210 nan 0.000 0.422 444 E N 0.000 120.204 120.200 0.007 0.000 2.725 444 E HA 0.000 4.350 4.350 0.000 0.000 0.291 444 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 444 E CB 0.000 29.708 29.700 0.014 0.000 0.812 444 E HN 0.000 nan 8.360 nan 0.000 0.440