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 1u13_1_A DATA FIRST_RESID 2 DATA SEQUENCE SAVALPRVSG GHDEHGHLEE FRTDPIGLMQ RVRDELGDVG TFQLAGKQVV DATA SEQUENCE LLSGSHANEF FFRAGDDDLD QAKAYPFMTP IFGXXXXXXX XXXRRKEMLH DATA SEQUENCE NAALRGEQMK GHAATIEDQV RRMIADWGEA GEIDLLDFFA ELTIYTSSAT DATA SEQUENCE LIGKKFRDQL DGRFAKLYHE LERGTDPLAY VDPYLPIESF RRRDEARNGL DATA SEQUENCE VALVADIMNG RIANPXXXXX DRDMLDVLIA VKAETGTPRF SADEITGMFI DATA SEQUENCE SMMFAGHHTS SGTASWTLIE LMRHRDAYAA VIDELDELYG DGRSVSFHAL DATA SEQUENCE RQIPQLENVL KETLRLHPPL IILMRVAKGE FEVQGHRIHE GDLVAASPAI DATA SEQUENCE SNRIPEDFPD PHDFVPARYE QPRQEDLLNR WTWIPFGAGR HRCVGAAFAI DATA SEQUENCE MQIKAIFSVL LREYEFEMAQ PPESYRNDHS KMVVQLAQPA AVRYRRRT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.010 0.000 1.055 2 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 3 A N 1.107 123.915 122.820 -0.020 0.000 2.303 3 A HA 0.767 5.086 4.320 -0.001 0.000 0.317 3 A C 0.228 177.829 177.584 0.028 0.000 1.149 3 A CA -0.375 51.658 52.037 -0.006 0.000 0.822 3 A CB 0.815 19.767 19.000 -0.080 0.000 1.131 3 A HN 0.793 nan 8.150 nan 0.000 0.493 4 V N 2.225 122.178 119.914 0.065 0.000 2.446 4 V HA 0.340 4.459 4.120 -0.001 0.000 0.276 4 V C 1.059 177.208 176.094 0.093 0.000 1.030 4 V CA 0.180 62.522 62.300 0.071 0.000 1.033 4 V CB 0.110 31.976 31.823 0.072 0.000 0.993 4 V HN 1.021 nan 8.190 nan 0.000 0.477 5 A N 6.455 129.314 122.820 0.066 0.000 2.440 5 A HA 0.592 4.911 4.320 -0.001 0.000 0.251 5 A C -0.294 177.328 177.584 0.062 0.000 1.089 5 A CA -0.393 51.680 52.037 0.061 0.000 0.779 5 A CB 0.081 19.104 19.000 0.040 0.000 1.022 5 A HN 0.676 nan 8.150 nan 0.000 0.492 6 L N 3.517 124.768 121.223 0.048 0.000 2.439 6 L HA 0.362 4.701 4.340 -0.001 0.000 0.261 6 L C -1.523 175.325 176.870 -0.035 0.000 1.153 6 L CA -1.277 53.562 54.840 -0.001 0.000 0.808 6 L CB -0.199 41.834 42.059 -0.044 0.000 1.126 6 L HN 0.542 nan 8.230 nan 0.000 0.460 7 P HA 0.095 nan 4.420 nan 0.000 0.266 7 P C -0.898 176.371 177.300 -0.052 0.000 1.195 7 P CA -0.321 62.741 63.100 -0.064 0.000 0.768 7 P CB 0.685 32.321 31.700 -0.106 0.000 0.838 8 R N 2.613 123.107 120.500 -0.010 0.000 2.599 8 R HA 0.461 4.800 4.340 -0.001 0.000 0.295 8 R C -1.113 175.197 176.300 0.017 0.000 0.963 8 R CA -1.141 54.964 56.100 0.009 0.000 0.883 8 R CB 1.036 31.367 30.300 0.052 0.000 1.171 8 R HN 0.290 nan 8.270 nan 0.000 0.450 9 V N 4.070 123.974 119.914 -0.017 0.000 3.051 9 V HA 0.279 4.398 4.120 -0.001 0.000 0.306 9 V C 0.015 176.157 176.094 0.081 0.000 1.083 9 V CA 0.426 62.716 62.300 -0.017 0.000 1.104 9 V CB 1.176 32.933 31.823 -0.110 0.000 1.027 9 V HN 1.102 nan 8.190 nan 0.000 0.483 10 S N 4.708 120.456 115.700 0.079 0.000 2.587 10 S HA 0.585 5.054 4.470 -0.001 0.000 0.260 10 S C 0.687 175.366 174.600 0.132 0.000 1.353 10 S CA 0.106 58.368 58.200 0.103 0.000 0.995 10 S CB 0.619 63.867 63.200 0.079 0.000 0.912 10 S HN 2.570 nan 8.310 nan 0.000 0.568 11 G N 0.631 109.425 108.800 -0.010 0.000 2.525 11 G HA2 0.291 4.250 3.960 -0.001 0.000 0.248 11 G HA3 0.291 4.250 3.960 -0.001 0.000 0.248 11 G C 0.763 175.222 174.900 -0.734 0.000 1.238 11 G CA 0.396 45.367 45.100 -0.215 0.000 0.926 11 G HN 2.545 nan 8.290 nan 0.000 0.574 12 G N -1.782 106.602 108.800 -0.693 0.000 2.246 12 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.273 12 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.273 12 G C 0.532 175.027 174.900 -0.676 0.000 1.055 12 G CA 1.401 45.852 45.100 -1.082 0.000 0.851 12 G HN 1.624 nan 8.290 nan 0.000 0.500 13 H N -0.037 118.926 119.070 -0.177 0.000 2.529 13 H HA 0.136 4.691 4.556 -0.001 0.000 0.277 13 H C 0.858 176.140 175.328 -0.078 0.000 1.004 13 H CA 0.214 56.201 56.048 -0.103 0.000 1.167 13 H CB 0.516 30.241 29.762 -0.062 0.000 1.445 13 H HN 0.471 nan 8.280 nan 0.000 0.554 14 D N 0.887 121.277 120.400 -0.016 0.000 2.398 14 D HA -0.058 4.581 4.640 -0.001 0.000 0.247 14 D C 1.549 177.829 176.300 -0.034 0.000 1.227 14 D CA -0.162 53.834 54.000 -0.007 0.000 0.980 14 D CB 1.444 42.246 40.800 0.004 0.000 1.106 14 D HN 0.228 nan 8.370 nan 0.000 0.493 15 E N -0.157 120.006 120.200 -0.062 0.000 2.086 15 E HA -0.269 4.080 4.350 -0.001 0.000 0.205 15 E C 0.213 176.648 176.600 -0.275 0.000 1.027 15 E CA 1.543 57.831 56.400 -0.185 0.000 0.830 15 E CB -0.056 29.494 29.700 -0.251 0.000 0.751 15 E HN 0.436 nan 8.360 nan 0.000 0.456 16 H N -0.862 118.223 119.070 0.025 0.000 2.539 16 H HA 0.318 4.873 4.556 -0.001 0.000 0.293 16 H C 0.581 175.924 175.328 0.025 0.000 1.156 16 H CA -0.167 55.902 56.048 0.036 0.000 1.012 16 H CB 0.700 30.500 29.762 0.062 0.000 1.600 16 H HN 0.488 nan 8.280 nan 0.000 0.538 17 G N 0.709 109.533 108.800 0.039 0.000 2.565 17 G HA2 -0.432 3.528 3.960 -0.001 0.000 0.295 17 G HA3 -0.432 3.528 3.960 -0.001 0.000 0.295 17 G C 0.546 175.365 174.900 -0.135 0.000 1.165 17 G CA 0.637 45.696 45.100 -0.068 0.000 0.977 17 G HN 0.605 nan 8.290 nan 0.000 0.546 18 H N 0.640 119.763 119.070 0.088 0.000 2.539 18 H HA 0.457 5.013 4.556 -0.001 0.000 0.267 18 H C 2.324 177.732 175.328 0.134 0.000 0.982 18 H CA 0.591 56.691 56.048 0.087 0.000 1.146 18 H CB 0.240 30.070 29.762 0.113 0.000 1.382 18 H HN 0.387 nan 8.280 nan 0.000 0.577 19 L N 0.675 122.044 121.223 0.243 0.000 2.042 19 L HA -0.238 4.101 4.340 -0.001 0.000 0.210 19 L C 1.699 178.710 176.870 0.235 0.000 1.076 19 L CA 1.625 56.612 54.840 0.245 0.000 0.749 19 L CB 0.119 42.299 42.059 0.200 0.000 0.893 19 L HN 0.197 nan 8.230 nan 0.000 0.432 20 E N -0.046 120.255 120.200 0.170 0.000 2.085 20 E HA -0.295 4.055 4.350 -0.001 0.000 0.194 20 E C 1.997 178.657 176.600 0.100 0.000 0.994 20 E CA 1.659 58.131 56.400 0.120 0.000 0.801 20 E CB -0.210 29.541 29.700 0.085 0.000 0.743 20 E HN 0.591 nan 8.360 nan 0.000 0.453 21 E N -0.594 119.669 120.200 0.105 0.000 2.106 21 E HA -0.166 4.183 4.350 -0.001 0.000 0.192 21 E C 1.700 178.340 176.600 0.065 0.000 0.984 21 E CA 0.516 56.956 56.400 0.068 0.000 0.806 21 E CB -0.169 29.573 29.700 0.070 0.000 0.750 21 E HN 0.261 nan 8.360 nan 0.000 0.458 22 F N 1.665 121.591 119.950 -0.039 0.000 2.269 22 F HA -0.078 4.448 4.527 -0.001 0.000 0.301 22 F C 2.031 177.815 175.800 -0.026 0.000 1.082 22 F CA 1.341 59.295 58.000 -0.077 0.000 1.360 22 F CB 0.107 39.085 39.000 -0.036 0.000 1.041 22 F HN -0.077 nan 8.300 nan 0.000 0.512 23 R N -1.067 119.457 120.500 0.041 0.000 2.200 23 R HA -0.021 4.319 4.340 -0.001 0.000 0.208 23 R C 2.052 178.317 176.300 -0.058 0.000 1.033 23 R CA 1.545 57.630 56.100 -0.025 0.000 1.000 23 R CB -0.423 29.905 30.300 0.047 0.000 0.906 23 R HN 0.419 nan 8.270 nan 0.000 0.462 24 T N -2.867 111.660 114.554 -0.045 0.000 3.042 24 T HA -0.004 4.345 4.350 -0.001 0.000 0.245 24 T C 0.459 175.124 174.700 -0.059 0.000 1.029 24 T CA 0.456 62.534 62.100 -0.035 0.000 1.120 24 T CB 0.389 69.250 68.868 -0.012 0.000 0.917 24 T HN -0.009 nan 8.240 nan 0.000 0.467 25 D N 1.881 122.218 120.400 -0.104 0.000 2.823 25 D HA 0.299 4.938 4.640 -0.001 0.000 0.255 25 D C -2.003 174.165 176.300 -0.221 0.000 1.257 25 D CA -1.776 52.138 54.000 -0.142 0.000 0.803 25 D CB 1.363 42.110 40.800 -0.087 0.000 1.384 25 D HN 0.007 nan 8.370 nan 0.000 0.541 26 P HA -0.112 nan 4.420 nan 0.000 0.218 26 P C 1.694 178.809 177.300 -0.308 0.000 1.149 26 P CA 0.691 63.508 63.100 -0.472 0.000 0.817 26 P CB 0.676 31.851 31.700 -0.876 0.000 0.785 27 I N -0.153 120.214 120.570 -0.339 0.000 2.286 27 I HA -0.102 4.067 4.170 -0.001 0.000 0.245 27 I C 2.750 178.767 176.117 -0.167 0.000 1.104 27 I CA 1.594 62.744 61.300 -0.249 0.000 1.397 27 I CB -1.266 36.554 38.000 -0.300 0.000 1.072 27 I HN -0.008 nan 8.210 nan 0.000 0.417 28 G N 1.245 109.950 108.800 -0.158 0.000 2.422 28 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.218 28 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.218 28 G C 1.661 176.498 174.900 -0.105 0.000 1.146 28 G CA 0.548 45.584 45.100 -0.107 0.000 0.769 28 G HN 0.243 nan 8.290 nan 0.000 0.547 29 L N 0.426 121.566 121.223 -0.138 0.000 2.027 29 L HA 0.105 4.445 4.340 -0.001 0.000 0.206 29 L C 2.835 179.580 176.870 -0.208 0.000 1.074 29 L CA 1.703 56.437 54.840 -0.176 0.000 0.745 29 L CB -0.400 41.523 42.059 -0.227 0.000 0.898 29 L HN 0.225 nan 8.230 nan 0.000 0.433 30 M N -1.296 118.190 119.600 -0.190 0.000 2.213 30 M HA -0.199 4.281 4.480 -0.001 0.000 0.263 30 M C 2.262 178.519 176.300 -0.071 0.000 1.062 30 M CA 1.623 56.846 55.300 -0.128 0.000 1.105 30 M CB -0.342 32.218 32.600 -0.067 0.000 1.385 30 M HN 0.343 nan 8.290 nan 0.000 0.417 31 Q N 0.718 120.478 119.800 -0.067 0.000 2.119 31 Q HA -0.112 4.227 4.340 -0.001 0.000 0.201 31 Q C 1.912 177.894 176.000 -0.029 0.000 0.972 31 Q CA 1.616 57.399 55.803 -0.034 0.000 0.847 31 Q CB -0.166 28.556 28.738 -0.027 0.000 0.903 31 Q HN 0.350 nan 8.270 nan 0.000 0.433 32 R N -1.011 119.460 120.500 -0.048 0.000 2.115 32 R HA -0.044 4.295 4.340 -0.001 0.000 0.226 32 R C 1.892 178.171 176.300 -0.036 0.000 1.100 32 R CA 1.056 57.135 56.100 -0.035 0.000 0.980 32 R CB -0.032 30.244 30.300 -0.039 0.000 0.875 32 R HN 0.200 nan 8.270 nan 0.000 0.445 33 V N 0.856 120.737 119.914 -0.055 0.000 2.295 33 V HA -0.262 3.857 4.120 -0.001 0.000 0.246 33 V C 2.516 178.600 176.094 -0.017 0.000 1.049 33 V CA 2.197 64.474 62.300 -0.038 0.000 1.024 33 V CB -0.590 31.221 31.823 -0.020 0.000 0.648 33 V HN 0.394 nan 8.190 nan 0.000 0.447 34 R N -0.128 120.367 120.500 -0.009 0.000 2.075 34 R HA -0.170 4.169 4.340 -0.001 0.000 0.232 34 R C 2.074 178.379 176.300 0.008 0.000 1.126 34 R CA 1.936 58.039 56.100 0.005 0.000 0.963 34 R CB -0.352 29.956 30.300 0.014 0.000 0.858 34 R HN 0.501 nan 8.270 nan 0.000 0.435 35 D N 0.464 120.867 120.400 0.006 0.000 2.123 35 D HA -0.165 4.474 4.640 -0.001 0.000 0.196 35 D C 1.695 178.001 176.300 0.010 0.000 0.992 35 D CA 1.518 55.525 54.000 0.011 0.000 0.833 35 D CB -0.080 40.726 40.800 0.010 0.000 0.954 35 D HN 0.463 nan 8.370 nan 0.000 0.455 36 E N -0.429 119.774 120.200 0.005 0.000 2.122 36 E HA 0.041 4.390 4.350 -0.001 0.000 0.190 36 E C 2.029 178.632 176.600 0.006 0.000 0.977 36 E CA 0.461 56.866 56.400 0.007 0.000 0.820 36 E CB 0.242 29.946 29.700 0.006 0.000 0.770 36 E HN 0.272 nan 8.360 nan 0.000 0.462 37 L N -1.007 120.215 121.223 -0.002 0.000 2.642 37 L HA 0.334 4.673 4.340 -0.001 0.000 0.233 37 L C 1.185 178.056 176.870 0.002 0.000 1.077 37 L CA 0.201 55.035 54.840 -0.009 0.000 0.879 37 L CB 0.392 42.427 42.059 -0.040 0.000 1.151 37 L HN 0.197 nan 8.230 nan 0.000 0.495 38 G N 0.721 109.526 108.800 0.009 0.000 2.451 38 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.208 38 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.208 38 G C -0.336 174.580 174.900 0.026 0.000 1.248 38 G CA 0.006 45.120 45.100 0.024 0.000 0.989 38 G HN 0.047 nan 8.290 nan 0.000 0.559 39 D N -0.351 120.077 120.400 0.047 0.000 2.263 39 D HA 0.137 4.777 4.640 -0.001 0.000 0.208 39 D C 1.120 177.444 176.300 0.039 0.000 0.971 39 D CA 1.712 55.748 54.000 0.059 0.000 0.867 39 D CB 0.145 41.002 40.800 0.095 0.000 0.929 39 D HN 0.478 nan 8.370 nan 0.000 0.492 40 V N 0.003 119.921 119.914 0.006 0.000 2.482 40 V HA 0.718 4.837 4.120 -0.001 0.000 0.295 40 V C 0.389 176.380 176.094 -0.171 0.000 1.026 40 V CA -0.690 61.570 62.300 -0.067 0.000 0.856 40 V CB 1.846 33.641 31.823 -0.047 0.000 1.001 40 V HN 0.117 nan 8.190 nan 0.000 0.424 41 G N 2.424 111.155 108.800 -0.115 0.000 2.684 41 G HA2 0.818 4.777 3.960 -0.001 0.000 0.290 41 G HA3 0.818 4.777 3.960 -0.001 0.000 0.290 41 G C -0.761 174.094 174.900 -0.076 0.000 1.425 41 G CA -0.057 44.977 45.100 -0.110 0.000 0.822 41 G HN 0.780 nan 8.290 nan 0.000 0.482 42 T N -2.000 112.512 114.554 -0.071 0.000 2.901 42 T HA 0.844 5.193 4.350 -0.001 0.000 0.293 42 T C -0.849 173.827 174.700 -0.040 0.000 1.084 42 T CA -0.815 61.229 62.100 -0.094 0.000 1.008 42 T CB 1.866 70.661 68.868 -0.122 0.000 1.170 42 T HN 1.493 nan 8.240 nan 0.000 0.509 43 F N -1.079 118.736 119.950 -0.225 0.000 2.626 43 F HA 0.672 5.199 4.527 -0.001 0.000 0.311 43 F C -0.660 175.078 175.800 -0.104 0.000 1.088 43 F CA -1.323 56.460 58.000 -0.362 0.000 0.949 43 F CB 1.991 40.641 39.000 -0.583 0.000 1.322 43 F HN 0.759 nan 8.300 nan 0.000 0.461 44 Q N 2.390 122.420 119.800 0.383 0.000 2.296 44 Q HA 0.448 4.787 4.340 -0.001 0.000 0.257 44 Q C -1.787 174.327 176.000 0.190 0.000 0.942 44 Q CA -0.865 55.057 55.803 0.198 0.000 0.939 44 Q CB 1.530 30.393 28.738 0.209 0.000 1.198 44 Q HN 0.849 nan 8.270 nan 0.000 0.429 45 L N 5.410 126.620 121.223 -0.022 0.000 2.371 45 L HA 0.446 4.785 4.340 -0.001 0.000 0.262 45 L C 0.182 177.064 176.870 0.020 0.000 1.054 45 L CA 0.913 55.730 54.840 -0.038 0.000 0.924 45 L CB -0.078 41.800 42.059 -0.301 0.000 1.295 45 L HN 0.943 nan 8.230 nan 0.000 0.441 46 A N 3.761 126.648 122.820 0.112 0.000 5.295 46 A HA -0.275 4.044 4.320 -0.001 0.000 0.313 46 A C 1.372 179.034 177.584 0.129 0.000 1.912 46 A CA 1.074 53.211 52.037 0.166 0.000 0.714 46 A CB -1.942 17.094 19.000 0.059 0.000 1.319 46 A HN 1.142 nan 8.150 nan 0.000 0.375 47 G N -0.540 108.323 108.800 0.104 0.000 3.088 47 G HA2 0.386 4.345 3.960 -0.001 0.000 0.212 47 G HA3 0.386 4.345 3.960 -0.001 0.000 0.212 47 G C 0.414 175.334 174.900 0.032 0.000 1.173 47 G CA 1.045 46.188 45.100 0.072 0.000 0.779 47 G HN 0.600 nan 8.290 nan 0.000 0.540 48 K N 0.363 120.768 120.400 0.007 0.000 2.156 48 K HA 0.368 4.688 4.320 -0.001 0.000 0.254 48 K C -0.601 175.934 176.600 -0.109 0.000 0.950 48 K CA -0.664 55.597 56.287 -0.043 0.000 0.849 48 K CB 2.138 34.607 32.500 -0.051 0.000 1.100 48 K HN 0.286 nan 8.250 nan 0.000 0.434 49 Q N 1.235 120.960 119.800 -0.125 0.000 2.307 49 Q HA 0.379 4.718 4.340 -0.001 0.000 0.262 49 Q C -1.268 174.554 176.000 -0.296 0.000 0.961 49 Q CA -0.654 55.041 55.803 -0.180 0.000 0.882 49 Q CB 1.382 30.064 28.738 -0.093 0.000 1.264 49 Q HN 0.257 nan 8.270 nan 0.000 0.446 50 V N 4.862 124.450 119.914 -0.543 0.000 2.370 50 V HA 0.272 4.391 4.120 -0.001 0.000 0.283 50 V C -0.368 175.437 176.094 -0.481 0.000 1.023 50 V CA -0.763 61.133 62.300 -0.673 0.000 0.857 50 V CB 1.577 32.567 31.823 -1.389 0.000 0.985 50 V HN 0.684 nan 8.190 nan 0.000 0.443 51 V N 6.745 126.506 119.914 -0.255 0.000 2.322 51 V HA 0.248 4.367 4.120 -0.001 0.000 0.258 51 V C -0.029 176.002 176.094 -0.106 0.000 1.074 51 V CA -0.323 61.892 62.300 -0.141 0.000 0.909 51 V CB 1.039 32.827 31.823 -0.059 0.000 1.090 51 V HN 0.648 nan 8.190 nan 0.000 0.486 52 L N 7.452 128.627 121.223 -0.080 0.000 2.278 52 L HA 0.463 4.802 4.340 -0.001 0.000 0.287 52 L C -0.293 176.557 176.870 -0.034 0.000 1.072 52 L CA 0.509 55.335 54.840 -0.023 0.000 0.819 52 L CB 0.451 42.575 42.059 0.109 0.000 1.176 52 L HN 0.449 nan 8.230 nan 0.000 0.435 53 L N 4.969 126.148 121.223 -0.074 0.000 2.325 53 L HA 0.745 5.084 4.340 -0.001 0.000 0.279 53 L C 0.124 176.964 176.870 -0.050 0.000 1.054 53 L CA -0.413 54.400 54.840 -0.046 0.000 0.804 53 L CB 1.626 43.669 42.059 -0.027 0.000 1.200 53 L HN 0.802 nan 8.230 nan 0.000 0.436 54 S N 0.438 116.147 115.700 0.015 0.000 2.570 54 S HA 0.928 5.398 4.470 -0.001 0.000 0.270 54 S C -0.404 174.252 174.600 0.093 0.000 1.149 54 S CA -0.272 57.956 58.200 0.047 0.000 0.837 54 S CB 1.959 65.184 63.200 0.042 0.000 1.124 54 S HN 1.307 nan 8.310 nan 0.000 0.465 55 G N 0.708 109.585 108.800 0.128 0.000 2.690 55 G HA2 0.021 3.980 3.960 -0.001 0.000 0.686 55 G HA3 0.021 3.980 3.960 -0.001 0.000 0.686 55 G C 0.491 175.510 174.900 0.199 0.000 1.277 55 G CA 0.075 45.264 45.100 0.148 0.000 0.799 55 G HN 1.617 nan 8.290 nan 0.000 0.613 56 S N -0.574 115.257 115.700 0.219 0.000 2.359 56 S HA -0.223 4.246 4.470 -0.001 0.000 0.224 56 S C 1.920 176.648 174.600 0.213 0.000 1.035 56 S CA 2.498 60.871 58.200 0.289 0.000 1.018 56 S CB -0.380 62.990 63.200 0.284 0.000 0.876 56 S HN 1.167 nan 8.310 nan 0.000 0.448 57 H N 0.836 119.961 119.070 0.092 0.000 2.270 57 H HA 0.086 4.641 4.556 -0.001 0.000 0.299 57 H C 2.172 177.521 175.328 0.034 0.000 1.077 57 H CA 2.085 58.155 56.048 0.036 0.000 1.294 57 H CB -0.753 29.029 29.762 0.033 0.000 1.371 57 H HN 0.394 nan 8.280 nan 0.000 0.491 58 A N 0.343 123.226 122.820 0.104 0.000 1.933 58 A HA -0.196 4.123 4.320 -0.001 0.000 0.218 58 A C 2.228 179.859 177.584 0.078 0.000 1.175 58 A CA 1.725 53.806 52.037 0.074 0.000 0.628 58 A CB -0.450 18.616 19.000 0.110 0.000 0.814 58 A HN 0.535 nan 8.150 nan 0.000 0.444 59 N N -0.231 118.525 118.700 0.093 0.000 2.188 59 N HA -0.141 4.598 4.740 -0.001 0.000 0.184 59 N C 1.691 177.260 175.510 0.098 0.000 1.018 59 N CA 1.418 54.562 53.050 0.157 0.000 0.858 59 N CB -0.389 38.343 38.487 0.408 0.000 0.989 59 N HN 0.733 nan 8.380 nan 0.000 0.426 60 E N -0.298 119.766 120.200 -0.226 0.000 2.058 60 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 60 E C 1.763 178.065 176.600 -0.496 0.000 0.997 60 E CA 0.863 56.733 56.400 -0.883 0.000 0.801 60 E CB -0.181 28.851 29.700 -1.112 0.000 0.746 60 E HN 0.327 nan 8.360 nan 0.000 0.450 61 F N 0.657 120.366 119.950 -0.403 0.000 2.095 61 F HA -0.234 4.292 4.527 -0.001 0.000 0.298 61 F C 1.937 177.588 175.800 -0.250 0.000 1.104 61 F CA 1.741 59.555 58.000 -0.310 0.000 1.232 61 F CB -0.714 38.124 39.000 -0.269 0.000 0.987 61 F HN 0.114 nan 8.300 nan 0.000 0.475 62 F N 0.125 119.737 119.950 -0.565 0.000 2.069 62 F HA -0.225 4.301 4.527 -0.002 0.000 0.298 62 F C 1.894 177.322 175.800 -0.621 0.000 1.113 62 F CA 2.020 59.594 58.000 -0.710 0.000 1.214 62 F CB -0.826 37.794 39.000 -0.634 0.000 0.978 62 F HN -0.024 nan 8.300 nan 0.000 0.474 63 F N 0.359 120.273 119.950 -0.060 0.000 2.367 63 F HA 0.062 4.588 4.527 -0.001 0.000 0.298 63 F C 2.272 177.995 175.800 -0.128 0.000 1.094 63 F CA 0.968 58.961 58.000 -0.011 0.000 1.409 63 F CB -0.630 38.568 39.000 0.331 0.000 1.064 63 F HN -0.133 nan 8.300 nan 0.000 0.528 64 R N 0.107 120.525 120.500 -0.136 0.000 2.297 64 R HA 0.305 4.644 4.340 -0.001 0.000 0.197 64 R C 0.789 176.950 176.300 -0.232 0.000 0.943 64 R CA 0.243 56.262 56.100 -0.136 0.000 1.038 64 R CB -0.174 30.011 30.300 -0.191 0.000 0.957 64 R HN 0.090 nan 8.270 nan 0.000 0.484 65 A N 1.426 123.984 122.820 -0.436 0.000 2.511 65 A HA 0.370 4.689 4.320 -0.001 0.000 0.242 65 A C 0.664 178.069 177.584 -0.298 0.000 1.069 65 A CA 0.106 51.840 52.037 -0.504 0.000 0.763 65 A CB 0.233 18.694 19.000 -0.897 0.000 1.001 65 A HN 0.299 nan 8.150 nan 0.000 0.498 66 G N 0.576 109.252 108.800 -0.208 0.000 2.606 66 G HA2 0.309 4.268 3.960 -0.001 0.000 0.252 66 G HA3 0.309 4.268 3.960 -0.001 0.000 0.252 66 G C 0.296 175.140 174.900 -0.094 0.000 1.206 66 G CA -0.199 44.832 45.100 -0.116 0.000 0.861 66 G HN 0.727 nan 8.290 nan 0.000 0.561 67 D N -0.147 120.232 120.400 -0.034 0.000 2.351 67 D HA -0.086 4.553 4.640 -0.001 0.000 0.216 67 D C 1.185 177.485 176.300 -0.000 0.000 0.968 67 D CA 0.823 54.831 54.000 0.013 0.000 0.899 67 D CB 0.311 41.135 40.800 0.040 0.000 0.907 67 D HN 0.385 nan 8.370 nan 0.000 0.514 68 D N 0.384 120.783 120.400 -0.000 0.000 2.333 68 D HA -0.046 4.593 4.640 -0.001 0.000 0.208 68 D C 1.255 177.599 176.300 0.074 0.000 0.984 68 D CA 0.465 54.485 54.000 0.033 0.000 0.873 68 D CB 0.316 41.140 40.800 0.040 0.000 0.935 68 D HN 0.224 nan 8.370 nan 0.000 0.521 69 D N 0.275 120.688 120.400 0.021 0.000 2.414 69 D HA 0.092 4.732 4.640 -0.001 0.000 0.237 69 D C 0.786 177.031 176.300 -0.093 0.000 0.975 69 D CA 0.383 54.414 54.000 0.051 0.000 0.917 69 D CB 1.024 41.655 40.800 -0.283 0.000 1.061 69 D HN 0.129 nan 8.370 nan 0.000 0.480 70 L N 2.038 123.109 121.223 -0.253 0.000 2.353 70 L HA 0.264 4.603 4.340 -0.001 0.000 0.270 70 L C -0.283 176.477 176.870 -0.182 0.000 1.003 70 L CA -0.633 54.049 54.840 -0.264 0.000 0.862 70 L CB 2.084 43.841 42.059 -0.503 0.000 1.221 70 L HN -0.131 nan 8.230 nan 0.000 0.430 71 D N 2.458 122.799 120.400 -0.099 0.000 2.308 71 D HA 0.011 4.650 4.640 -0.001 0.000 0.251 71 D C 0.388 176.615 176.300 -0.121 0.000 1.127 71 D CA 0.090 54.045 54.000 -0.075 0.000 0.876 71 D CB 1.960 42.741 40.800 -0.032 0.000 1.176 71 D HN 0.608 nan 8.370 nan 0.000 0.446 72 Q N 3.350 123.075 119.800 -0.126 0.000 2.373 72 Q HA 0.007 4.346 4.340 -0.001 0.000 0.210 72 Q C 1.672 177.625 176.000 -0.078 0.000 0.913 72 Q CA 0.493 56.202 55.803 -0.156 0.000 0.911 72 Q CB 0.130 28.719 28.738 -0.248 0.000 1.040 72 Q HN 0.602 nan 8.270 nan 0.000 0.521 73 A N 1.932 124.734 122.820 -0.030 0.000 1.881 73 A HA -0.208 4.111 4.320 -0.001 0.000 0.219 73 A C 1.703 179.268 177.584 -0.031 0.000 1.215 73 A CA 1.878 53.915 52.037 0.000 0.000 0.648 73 A CB -0.345 18.659 19.000 0.007 0.000 0.832 73 A HN 0.211 nan 8.150 nan 0.000 0.455 74 K N -0.422 119.939 120.400 -0.065 0.000 2.446 74 K HA 0.432 4.751 4.320 -0.001 0.000 0.203 74 K C 1.306 177.817 176.600 -0.147 0.000 1.027 74 K CA 0.684 56.918 56.287 -0.089 0.000 1.166 74 K CB -0.149 32.316 32.500 -0.059 0.000 0.869 74 K HN 0.462 nan 8.250 nan 0.000 0.504 75 A N 0.028 122.705 122.820 -0.238 0.000 2.123 75 A HA -0.013 4.307 4.320 -0.001 0.000 0.214 75 A C 0.053 177.318 177.584 -0.532 0.000 1.152 75 A CA 0.625 52.427 52.037 -0.393 0.000 0.728 75 A CB -0.124 18.523 19.000 -0.589 0.000 0.814 75 A HN 0.199 nan 8.150 nan 0.000 0.464 76 Y N -0.101 120.054 120.300 -0.241 0.000 2.747 76 Y HA 0.280 4.829 4.550 -0.001 0.000 0.362 76 Y C -1.685 173.676 175.900 -0.898 0.000 1.026 76 Y CA -2.738 54.964 58.100 -0.663 0.000 1.135 76 Y CB 0.602 38.635 38.460 -0.711 0.000 1.175 76 Y HN 0.190 nan 8.280 nan 0.000 0.643 77 P HA -0.234 nan 4.420 nan 0.000 0.218 77 P C 1.307 178.294 177.300 -0.522 0.000 1.148 77 P CA 1.519 64.319 63.100 -0.500 0.000 0.822 77 P CB -0.091 31.337 31.700 -0.454 0.000 0.784 78 F N -2.291 117.430 119.950 -0.382 0.000 2.546 78 F HA 0.068 4.594 4.527 -0.001 0.000 0.298 78 F C 1.895 177.423 175.800 -0.454 0.000 1.120 78 F CA 0.474 58.236 58.000 -0.398 0.000 1.456 78 F CB -1.438 37.412 39.000 -0.251 0.000 1.088 78 F HN -0.262 nan 8.300 nan 0.000 0.572 79 M N 0.491 119.661 119.600 -0.717 0.000 2.435 79 M HA -0.002 4.477 4.480 -0.001 0.000 0.265 79 M C 1.927 177.746 176.300 -0.801 0.000 1.104 79 M CA 0.981 55.768 55.300 -0.855 0.000 1.140 79 M CB -1.532 30.495 32.600 -0.955 0.000 1.372 79 M HN 0.170 nan 8.290 nan 0.000 0.456 80 T N 1.577 115.842 114.554 -0.483 0.000 2.635 80 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 80 T C -0.726 173.842 174.700 -0.219 0.000 1.040 80 T CA 1.503 63.448 62.100 -0.258 0.000 1.156 80 T CB -1.528 67.256 68.868 -0.141 0.000 0.863 80 T HN 0.226 nan 8.240 nan 0.000 0.430 81 P HA 0.153 nan 4.420 nan 0.000 0.226 81 P C 1.167 178.335 177.300 -0.220 0.000 1.153 81 P CA 0.641 63.594 63.100 -0.244 0.000 0.777 81 P CB -0.171 31.228 31.700 -0.502 0.000 0.794 82 I N -2.378 117.985 120.570 -0.345 0.000 2.339 82 I HA -0.140 4.029 4.170 -0.001 0.000 0.245 82 I C 1.780 177.830 176.117 -0.111 0.000 1.096 82 I CA 1.098 62.211 61.300 -0.312 0.000 1.408 82 I CB -0.457 37.217 38.000 -0.545 0.000 1.092 82 I HN -0.151 nan 8.210 nan 0.000 0.423 83 F N 1.434 121.310 119.950 -0.124 0.000 2.206 83 F HA 0.192 4.718 4.527 -0.002 0.000 0.298 83 F C 1.716 177.489 175.800 -0.044 0.000 1.090 83 F CA 0.648 58.605 58.000 -0.071 0.000 1.323 83 F CB -1.425 37.528 39.000 -0.079 0.000 1.028 83 F HN 0.174 nan 8.300 nan 0.000 0.492 96 R N 1.908 122.406 120.500 -0.003 0.000 2.276 96 R HA 0.174 4.513 4.340 -0.001 0.000 0.203 96 R C 1.999 178.284 176.300 -0.025 0.000 1.017 96 R CA 1.992 58.075 56.100 -0.029 0.000 1.010 96 R CB -0.839 29.431 30.300 -0.049 0.000 0.900 96 R HN 0.649 nan 8.270 nan 0.000 0.469 97 K N 0.476 120.889 120.400 0.022 0.000 2.103 97 K HA -0.115 4.204 4.320 -0.001 0.000 0.204 97 K C 1.736 178.402 176.600 0.110 0.000 1.052 97 K CA 1.552 57.889 56.287 0.084 0.000 0.945 97 K CB 0.032 32.597 32.500 0.107 0.000 0.722 97 K HN 0.633 nan 8.250 nan 0.000 0.443 98 E N 0.494 120.730 120.200 0.060 0.000 2.015 98 E HA -0.206 4.144 4.350 -0.001 0.000 0.191 98 E C 2.131 178.746 176.600 0.025 0.000 0.991 98 E CA 1.684 58.115 56.400 0.051 0.000 0.802 98 E CB -0.157 29.559 29.700 0.027 0.000 0.759 98 E HN 0.267 nan 8.360 nan 0.000 0.447 99 M N 0.480 120.074 119.600 -0.010 0.000 2.163 99 M HA -0.264 4.215 4.480 -0.001 0.000 0.258 99 M C 2.337 178.582 176.300 -0.093 0.000 1.071 99 M CA 1.470 56.744 55.300 -0.043 0.000 1.093 99 M CB -0.522 32.046 32.600 -0.053 0.000 1.285 99 M HN 0.082 nan 8.290 nan 0.000 0.420 100 L N -0.797 120.330 121.223 -0.159 0.000 2.103 100 L HA -0.292 4.047 4.340 -0.001 0.000 0.215 100 L C 2.337 178.890 176.870 -0.528 0.000 1.080 100 L CA 1.903 56.527 54.840 -0.360 0.000 0.764 100 L CB -1.015 40.757 42.059 -0.479 0.000 0.890 100 L HN 0.406 nan 8.230 nan 0.000 0.435 101 H N -3.760 115.275 119.070 -0.057 0.000 2.179 101 H HA 0.100 4.655 4.556 -0.002 0.000 0.246 101 H C 1.757 177.044 175.328 -0.067 0.000 0.904 101 H CA 0.581 56.582 56.048 -0.079 0.000 1.113 101 H CB -0.587 29.130 29.762 -0.074 0.000 1.396 101 H HN 0.132 nan 8.280 nan 0.000 0.484 102 N N 1.605 120.363 118.700 0.097 0.000 2.165 102 N HA -0.352 4.387 4.740 -0.001 0.000 0.175 102 N C 1.948 177.477 175.510 0.032 0.000 0.833 102 N CA 2.931 56.009 53.050 0.047 0.000 0.886 102 N CB -0.440 38.066 38.487 0.032 0.000 1.015 102 N HN 0.352 nan 8.380 nan 0.000 0.938 103 A N -0.165 122.665 122.820 0.017 0.000 1.882 103 A HA -0.223 4.096 4.320 -0.001 0.000 0.220 103 A C 2.398 180.013 177.584 0.053 0.000 1.253 103 A CA 3.350 55.399 52.037 0.021 0.000 0.664 103 A CB -1.774 17.226 19.000 0.001 0.000 0.838 103 A HN 0.739 nan 8.150 nan 0.000 0.460 104 A N -1.801 121.045 122.820 0.043 0.000 2.119 104 A HA 0.212 4.531 4.320 -0.001 0.000 0.217 104 A C 1.600 179.273 177.584 0.149 0.000 1.153 104 A CA 1.197 53.305 52.037 0.117 0.000 0.692 104 A CB -0.230 18.742 19.000 -0.046 0.000 0.799 104 A HN 0.403 nan 8.150 nan 0.000 0.458 105 L N -0.104 121.154 121.223 0.058 0.000 2.591 105 L HA 0.162 4.501 4.340 -0.001 0.000 0.228 105 L C 0.800 177.739 176.870 0.116 0.000 1.133 105 L CA 0.459 55.347 54.840 0.081 0.000 0.880 105 L CB -1.243 40.822 42.059 0.011 0.000 1.033 105 L HN 0.345 nan 8.230 nan 0.000 0.450 106 R N -0.063 120.501 120.500 0.107 0.000 2.489 106 R HA 0.082 4.422 4.340 -0.001 0.000 0.287 106 R C 1.529 177.878 176.300 0.082 0.000 1.053 106 R CA 0.485 56.629 56.100 0.074 0.000 1.036 106 R CB 0.671 31.002 30.300 0.051 0.000 0.966 106 R HN 0.157 nan 8.270 nan 0.000 0.432 107 G N 3.035 111.867 108.800 0.053 0.000 2.505 107 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.220 107 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.220 107 G C 1.045 175.960 174.900 0.025 0.000 1.145 107 G CA 1.099 46.223 45.100 0.040 0.000 0.761 107 G HN 0.848 nan 8.290 nan 0.000 0.571 108 E N -0.298 119.910 120.200 0.013 0.000 2.401 108 E HA -0.107 4.243 4.350 -0.001 0.000 0.199 108 E C 1.812 178.396 176.600 -0.026 0.000 1.023 108 E CA 0.790 57.187 56.400 -0.005 0.000 0.859 108 E CB -0.066 29.631 29.700 -0.005 0.000 0.780 108 E HN 0.405 nan 8.360 nan 0.000 0.523 109 Q N -0.363 119.423 119.800 -0.024 0.000 2.352 109 Q HA 0.166 4.506 4.340 -0.001 0.000 0.212 109 Q C 1.967 177.862 176.000 -0.176 0.000 0.888 109 Q CA 0.113 55.834 55.803 -0.136 0.000 0.934 109 Q CB 0.202 28.871 28.738 -0.114 0.000 1.093 109 Q HN 0.364 nan 8.270 nan 0.000 0.523 110 M N 0.973 120.591 119.600 0.030 0.000 2.106 110 M HA -0.196 4.283 4.480 -0.001 0.000 0.259 110 M C 2.077 178.388 176.300 0.019 0.000 1.068 110 M CA 1.544 56.906 55.300 0.102 0.000 1.100 110 M CB -0.843 31.803 32.600 0.076 0.000 1.351 110 M HN 0.149 nan 8.290 nan 0.000 0.404 111 K N -0.025 120.363 120.400 -0.021 0.000 2.020 111 K HA -0.160 4.159 4.320 -0.001 0.000 0.212 111 K C 2.026 178.615 176.600 -0.019 0.000 1.050 111 K CA 1.866 58.145 56.287 -0.014 0.000 0.929 111 K CB -0.471 32.023 32.500 -0.010 0.000 0.714 111 K HN 0.401 nan 8.250 nan 0.000 0.443 112 G N 0.223 108.976 108.800 -0.079 0.000 2.422 112 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.218 112 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.218 112 G C 1.207 176.089 174.900 -0.031 0.000 1.146 112 G CA 0.862 45.909 45.100 -0.087 0.000 0.769 112 G HN 0.365 nan 8.290 nan 0.000 0.547 113 H N 0.804 119.903 119.070 0.048 0.000 2.389 113 H HA 0.072 4.627 4.556 -0.001 0.000 0.299 113 H C 2.889 178.210 175.328 -0.012 0.000 1.081 113 H CA 1.035 57.120 56.048 0.061 0.000 1.345 113 H CB -0.577 29.277 29.762 0.153 0.000 1.393 113 H HN 0.384 nan 8.280 nan 0.000 0.520 114 A N 1.097 123.965 122.820 0.080 0.000 1.902 114 A HA -0.081 4.238 4.320 -0.001 0.000 0.217 114 A C 2.698 180.308 177.584 0.043 0.000 1.181 114 A CA 1.781 53.831 52.037 0.020 0.000 0.623 114 A CB -0.814 18.196 19.000 0.016 0.000 0.818 114 A HN 0.428 nan 8.150 nan 0.000 0.443 115 A N -1.027 121.823 122.820 0.049 0.000 1.902 115 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 115 A C 2.299 179.907 177.584 0.039 0.000 1.181 115 A CA 2.263 54.326 52.037 0.044 0.000 0.623 115 A CB -1.247 17.774 19.000 0.035 0.000 0.818 115 A HN 0.428 nan 8.150 nan 0.000 0.443 116 T N 0.421 115.010 114.554 0.058 0.000 2.746 116 T HA -0.103 4.246 4.350 -0.001 0.000 0.267 116 T C 1.792 176.518 174.700 0.043 0.000 1.039 116 T CA 1.548 63.685 62.100 0.062 0.000 1.142 116 T CB -0.420 68.521 68.868 0.121 0.000 0.866 116 T HN 0.431 nan 8.240 nan 0.000 0.444 117 I N 1.016 121.613 120.570 0.045 0.000 2.226 117 I HA -0.185 3.984 4.170 -0.001 0.000 0.245 117 I C 2.780 178.898 176.117 0.002 0.000 1.100 117 I CA 1.471 62.782 61.300 0.018 0.000 1.374 117 I CB -0.413 37.579 38.000 -0.014 0.000 1.057 117 I HN 0.383 nan 8.210 nan 0.000 0.413 118 E N 1.271 121.476 120.200 0.008 0.000 2.058 118 E HA -0.336 4.013 4.350 -0.001 0.000 0.194 118 E C 1.771 178.358 176.600 -0.022 0.000 0.997 118 E CA 2.099 58.499 56.400 -0.001 0.000 0.801 118 E CB -0.111 29.601 29.700 0.020 0.000 0.746 118 E HN 0.435 nan 8.360 nan 0.000 0.450 119 D N -0.364 120.026 120.400 -0.017 0.000 2.144 119 D HA -0.184 4.455 4.640 -0.001 0.000 0.199 119 D C 2.036 178.300 176.300 -0.060 0.000 0.984 119 D CA 1.141 55.120 54.000 -0.036 0.000 0.834 119 D CB 0.041 40.824 40.800 -0.027 0.000 0.955 119 D HN 0.149 nan 8.370 nan 0.000 0.465 120 Q N -0.067 119.704 119.800 -0.048 0.000 2.119 120 Q HA -0.059 4.280 4.340 -0.001 0.000 0.201 120 Q C 2.478 178.425 176.000 -0.087 0.000 0.972 120 Q CA 0.565 56.329 55.803 -0.065 0.000 0.847 120 Q CB -0.505 28.226 28.738 -0.011 0.000 0.903 120 Q HN 0.303 nan 8.270 nan 0.000 0.433 121 V N 1.163 121.031 119.914 -0.077 0.000 2.307 121 V HA -0.244 3.875 4.120 -0.001 0.000 0.245 121 V C 2.400 178.405 176.094 -0.149 0.000 1.045 121 V CA 1.740 63.978 62.300 -0.103 0.000 1.024 121 V CB -0.454 31.326 31.823 -0.073 0.000 0.651 121 V HN 0.322 nan 8.190 nan 0.000 0.449 122 R N -0.303 120.123 120.500 -0.124 0.000 2.105 122 R HA -0.198 4.141 4.340 -0.001 0.000 0.239 122 R C 2.495 178.699 176.300 -0.160 0.000 1.135 122 R CA 1.750 57.768 56.100 -0.138 0.000 0.967 122 R CB -0.419 29.827 30.300 -0.090 0.000 0.861 122 R HN 0.446 nan 8.270 nan 0.000 0.442 123 R N 0.321 120.733 120.500 -0.147 0.000 2.075 123 R HA -0.068 4.271 4.340 -0.001 0.000 0.232 123 R C 2.138 178.332 176.300 -0.175 0.000 1.126 123 R CA 1.180 57.187 56.100 -0.156 0.000 0.963 123 R CB 0.024 30.219 30.300 -0.176 0.000 0.858 123 R HN 0.079 nan 8.270 nan 0.000 0.435 124 M N 0.961 120.451 119.600 -0.185 0.000 2.159 124 M HA -0.103 4.377 4.480 -0.001 0.000 0.263 124 M C 2.084 178.224 176.300 -0.268 0.000 1.063 124 M CA 1.358 56.566 55.300 -0.154 0.000 1.110 124 M CB -0.353 32.133 32.600 -0.190 0.000 1.374 124 M HN 0.353 nan 8.290 nan 0.000 0.411 125 I N -3.280 116.965 120.570 -0.541 0.000 3.875 125 I HA 0.243 4.412 4.170 -0.001 0.000 0.329 125 I C 1.903 177.684 176.117 -0.560 0.000 1.295 125 I CA 0.164 60.760 61.300 -1.173 0.000 1.129 125 I CB -0.540 36.541 38.000 -1.531 0.000 1.008 125 I HN -0.034 nan 8.210 nan 0.000 0.413 126 A N 2.590 125.250 122.820 -0.268 0.000 1.978 126 A HA -0.250 4.069 4.320 -0.001 0.000 0.220 126 A C 1.761 179.336 177.584 -0.016 0.000 1.170 126 A CA 2.207 54.179 52.037 -0.109 0.000 0.636 126 A CB -0.619 18.330 19.000 -0.084 0.000 0.810 126 A HN 0.743 nan 8.150 nan 0.000 0.448 127 D N -3.062 117.353 120.400 0.025 0.000 2.368 127 D HA -0.007 4.632 4.640 -0.001 0.000 0.218 127 D C 0.943 177.402 176.300 0.265 0.000 1.112 127 D CA -0.372 53.703 54.000 0.126 0.000 0.834 127 D CB -0.542 40.326 40.800 0.114 0.000 0.953 127 D HN 0.470 nan 8.370 nan 0.000 0.505 128 W N 2.225 123.497 121.300 -0.046 0.000 2.402 128 W HA 0.261 4.920 4.660 -0.002 0.000 0.286 128 W C 1.765 178.382 176.519 0.163 0.000 1.221 128 W CA 1.319 58.614 57.345 -0.083 0.000 1.257 128 W CB -0.709 28.349 29.460 -0.670 0.000 1.120 128 W HN 0.304 nan 8.180 nan 0.000 0.551 129 G N 0.019 109.052 108.800 0.388 0.000 2.645 129 G HA2 -0.406 3.554 3.960 -0.001 0.000 0.239 129 G HA3 -0.406 3.554 3.960 -0.001 0.000 0.239 129 G C 0.863 176.004 174.900 0.401 0.000 1.331 129 G CA 0.318 45.603 45.100 0.307 0.000 0.890 129 G HN 0.250 nan 8.290 nan 0.000 0.572 130 E N 0.031 120.381 120.200 0.249 0.000 2.077 130 E HA 0.257 4.606 4.350 -0.001 0.000 0.193 130 E C 1.168 177.925 176.600 0.262 0.000 0.989 130 E CA 1.723 58.245 56.400 0.203 0.000 0.800 130 E CB -0.137 29.614 29.700 0.085 0.000 0.746 130 E HN 1.617 nan 8.360 nan 0.000 0.452 131 A N -1.035 121.885 122.820 0.167 0.000 2.612 131 A HA 0.660 4.980 4.320 -0.001 0.000 0.293 131 A C -0.272 177.018 177.584 -0.491 0.000 1.075 131 A CA -0.189 51.774 52.037 -0.124 0.000 0.680 131 A CB 1.709 20.618 19.000 -0.151 0.000 1.279 131 A HN 0.295 nan 8.150 nan 0.000 0.411 132 G N -0.500 107.483 108.800 -1.361 0.000 2.435 132 G HA2 0.557 4.516 3.960 -0.001 0.000 0.296 132 G HA3 0.557 4.516 3.960 -0.001 0.000 0.296 132 G C -1.582 172.601 174.900 -1.194 0.000 1.240 132 G CA 0.253 44.673 45.100 -1.134 0.000 0.872 132 G HN 0.993 nan 8.290 nan 0.000 0.480 133 E N -0.730 119.071 120.200 -0.665 0.000 2.331 133 E HA 0.614 4.963 4.350 -0.001 0.000 0.275 133 E C -0.963 175.489 176.600 -0.246 0.000 0.895 133 E CA -0.896 55.265 56.400 -0.398 0.000 0.753 133 E CB 2.235 31.781 29.700 -0.257 0.000 1.216 133 E HN 0.803 nan 8.360 nan 0.000 0.434 134 I N -0.309 120.138 120.570 -0.206 0.000 3.145 134 I HA 0.610 4.779 4.170 -0.001 0.000 0.313 134 I C -1.080 174.982 176.117 -0.091 0.000 1.122 134 I CA -0.927 60.269 61.300 -0.175 0.000 0.987 134 I CB 2.225 40.023 38.000 -0.338 0.000 1.236 134 I HN 0.399 nan 8.210 nan 0.000 0.453 135 D N 3.231 123.608 120.400 -0.038 0.000 2.344 135 D HA 0.331 4.970 4.640 -0.001 0.000 0.239 135 D C 0.848 177.163 176.300 0.025 0.000 1.064 135 D CA -0.506 53.491 54.000 -0.006 0.000 0.829 135 D CB 2.046 42.844 40.800 -0.004 0.000 1.129 135 D HN 0.738 nan 8.370 nan 0.000 0.506 136 L N 3.237 124.483 121.223 0.039 0.000 2.043 136 L HA -0.226 4.113 4.340 -0.001 0.000 0.212 136 L C 2.367 179.338 176.870 0.169 0.000 1.075 136 L CA 0.966 55.873 54.840 0.111 0.000 0.752 136 L CB -0.422 41.717 42.059 0.133 0.000 0.891 136 L HN 0.477 nan 8.230 nan 0.000 0.432 137 L N 0.012 121.284 121.223 0.082 0.000 2.017 137 L HA -0.205 4.134 4.340 -0.001 0.000 0.208 137 L C 2.138 179.025 176.870 0.028 0.000 1.073 137 L CA 1.908 56.780 54.840 0.054 0.000 0.745 137 L CB -0.727 41.329 42.059 -0.004 0.000 0.894 137 L HN 0.178 nan 8.230 nan 0.000 0.432 138 D N -0.905 119.504 120.400 0.014 0.000 2.123 138 D HA -0.241 4.398 4.640 -0.001 0.000 0.196 138 D C 2.006 178.332 176.300 0.042 0.000 0.992 138 D CA 1.626 55.629 54.000 0.005 0.000 0.833 138 D CB -0.326 40.487 40.800 0.022 0.000 0.954 138 D HN 0.394 nan 8.370 nan 0.000 0.455 139 F N 0.668 120.560 119.950 -0.096 0.000 2.039 139 F HA -0.165 4.361 4.527 -0.002 0.000 0.294 139 F C 2.106 177.795 175.800 -0.185 0.000 1.130 139 F CA 1.271 59.168 58.000 -0.172 0.000 1.189 139 F CB -0.493 38.309 39.000 -0.330 0.000 0.983 139 F HN -0.192 nan 8.300 nan 0.000 0.471 140 F N 0.497 120.449 119.950 0.003 0.000 2.293 140 F HA -0.001 4.525 4.527 -0.001 0.000 0.300 140 F C 2.476 178.181 175.800 -0.158 0.000 1.086 140 F CA 0.892 58.811 58.000 -0.135 0.000 1.375 140 F CB -1.507 37.489 39.000 -0.006 0.000 1.045 140 F HN 0.093 nan 8.300 nan 0.000 0.516 141 A N -0.262 122.595 122.820 0.061 0.000 1.873 141 A HA -0.209 4.110 4.320 -0.001 0.000 0.215 141 A C 2.229 179.852 177.584 0.065 0.000 1.186 141 A CA 1.730 53.808 52.037 0.069 0.000 0.616 141 A CB -0.806 18.233 19.000 0.064 0.000 0.823 141 A HN 0.405 nan 8.150 nan 0.000 0.442 142 E N -0.512 119.625 120.200 -0.105 0.000 2.047 142 E HA -0.189 4.160 4.350 -0.001 0.000 0.191 142 E C 1.944 178.274 176.600 -0.449 0.000 0.987 142 E CA 1.287 57.514 56.400 -0.288 0.000 0.799 142 E CB -0.226 29.343 29.700 -0.217 0.000 0.752 142 E HN 0.409 nan 8.360 nan 0.000 0.449 143 L N 1.301 122.319 121.223 -0.342 0.000 1.990 143 L HA -0.194 4.145 4.340 -0.001 0.000 0.213 143 L C 2.536 179.344 176.870 -0.103 0.000 1.072 143 L CA 2.891 57.583 54.840 -0.247 0.000 0.755 143 L CB -1.207 40.572 42.059 -0.467 0.000 0.889 143 L HN 0.352 nan 8.230 nan 0.000 0.432 144 T N -3.066 111.461 114.554 -0.046 0.000 3.051 144 T HA -0.084 4.265 4.350 -0.001 0.000 0.269 144 T C 1.941 176.691 174.700 0.084 0.000 1.127 144 T CA 0.939 63.065 62.100 0.043 0.000 1.107 144 T CB -0.564 68.311 68.868 0.011 0.000 0.898 144 T HN 0.262 nan 8.240 nan 0.000 0.517 145 I N 0.254 120.787 120.570 -0.063 0.000 2.406 145 I HA 0.016 4.185 4.170 -0.001 0.000 0.249 145 I C 2.050 178.039 176.117 -0.213 0.000 1.122 145 I CA 0.918 62.075 61.300 -0.240 0.000 1.431 145 I CB -0.983 36.779 38.000 -0.397 0.000 1.087 145 I HN 0.212 nan 8.210 nan 0.000 0.424 146 Y N 1.385 121.634 120.300 -0.086 0.000 2.263 146 Y HA -0.158 4.392 4.550 -0.001 0.000 0.292 146 Y C 2.916 178.771 175.900 -0.074 0.000 1.130 146 Y CA 1.479 59.511 58.100 -0.113 0.000 1.179 146 Y CB -1.581 36.807 38.460 -0.119 0.000 0.998 146 Y HN 0.277 nan 8.280 nan 0.000 0.532 147 T N -3.380 111.238 114.554 0.107 0.000 2.777 147 T HA -0.139 4.210 4.350 -0.001 0.000 0.266 147 T C 2.130 176.879 174.700 0.082 0.000 1.040 147 T CA 1.509 63.663 62.100 0.090 0.000 1.141 147 T CB -0.803 68.118 68.868 0.089 0.000 0.868 147 T HN 0.176 nan 8.240 nan 0.000 0.444 148 S N 2.223 117.952 115.700 0.049 0.000 2.356 148 S HA -0.121 4.349 4.470 -0.001 0.000 0.223 148 S C 2.608 177.174 174.600 -0.057 0.000 1.032 148 S CA 1.574 59.773 58.200 -0.002 0.000 1.005 148 S CB -0.622 62.565 63.200 -0.022 0.000 0.867 148 S HN 0.867 nan 8.310 nan 0.000 0.449 149 S N 2.355 118.014 115.700 -0.069 0.000 2.383 149 S HA 0.055 4.525 4.470 -0.001 0.000 0.227 149 S C 2.068 176.654 174.600 -0.023 0.000 1.026 149 S CA 0.844 58.999 58.200 -0.075 0.000 0.981 149 S CB -0.638 62.501 63.200 -0.103 0.000 0.818 149 S HN 0.499 nan 8.310 nan 0.000 0.472 150 A N 2.378 125.203 122.820 0.009 0.000 1.877 150 A HA -0.052 4.268 4.320 -0.001 0.000 0.216 150 A C 2.608 180.222 177.584 0.051 0.000 1.186 150 A CA 2.324 54.380 52.037 0.031 0.000 0.620 150 A CB -1.656 17.368 19.000 0.040 0.000 0.822 150 A HN 0.772 nan 8.150 nan 0.000 0.443 151 T N -2.204 112.382 114.554 0.052 0.000 2.942 151 T HA 0.103 4.453 4.350 -0.001 0.000 0.265 151 T C 1.724 176.400 174.700 -0.040 0.000 1.062 151 T CA 1.284 63.418 62.100 0.057 0.000 1.139 151 T CB -0.333 68.500 68.868 -0.059 0.000 0.883 151 T HN 0.270 nan 8.240 nan 0.000 0.468 152 L N -0.702 120.453 121.223 -0.114 0.000 2.354 152 L HA 0.410 4.749 4.340 -0.001 0.000 0.212 152 L C 2.350 179.116 176.870 -0.174 0.000 1.091 152 L CA 0.516 55.263 54.840 -0.155 0.000 0.828 152 L CB -0.149 41.796 42.059 -0.190 0.000 0.973 152 L HN 0.220 nan 8.230 nan 0.000 0.461 153 I N -1.248 119.192 120.570 -0.217 0.000 3.300 153 I HA 0.321 4.490 4.170 -0.001 0.000 0.279 153 I C 0.750 176.757 176.117 -0.184 0.000 1.172 153 I CA 0.380 61.463 61.300 -0.361 0.000 1.431 153 I CB 0.705 38.253 38.000 -0.753 0.000 1.240 153 I HN 0.202 nan 8.210 nan 0.000 0.453 154 G N 0.878 109.640 108.800 -0.063 0.000 2.318 154 G HA2 0.017 3.976 3.960 -0.001 0.000 0.302 154 G HA3 0.017 3.976 3.960 -0.001 0.000 0.302 154 G C -0.285 174.642 174.900 0.046 0.000 1.633 154 G CA -0.691 44.414 45.100 0.008 0.000 0.965 154 G HN -0.033 nan 8.290 nan 0.000 0.698 155 K N 0.416 120.837 120.400 0.034 0.000 2.057 155 K HA -0.088 4.231 4.320 -0.001 0.000 0.207 155 K C 2.448 179.052 176.600 0.007 0.000 1.049 155 K CA 1.462 57.758 56.287 0.015 0.000 0.931 155 K CB 0.055 32.559 32.500 0.008 0.000 0.714 155 K HN 0.465 nan 8.250 nan 0.000 0.440 156 K N 0.807 121.225 120.400 0.030 0.000 2.020 156 K HA -0.213 4.106 4.320 -0.001 0.000 0.212 156 K C 2.087 178.712 176.600 0.042 0.000 1.050 156 K CA 1.580 57.886 56.287 0.031 0.000 0.929 156 K CB -0.231 32.301 32.500 0.054 0.000 0.714 156 K HN 0.053 nan 8.250 nan 0.000 0.443 157 F N 2.311 122.217 119.950 -0.073 0.000 2.126 157 F HA -0.201 4.325 4.527 -0.001 0.000 0.299 157 F C 2.526 178.251 175.800 -0.124 0.000 1.096 157 F CA 1.595 59.537 58.000 -0.097 0.000 1.255 157 F CB -0.296 38.605 39.000 -0.166 0.000 0.997 157 F HN 0.007 nan 8.300 nan 0.000 0.479 158 R N 0.883 121.301 120.500 -0.138 0.000 2.096 158 R HA -0.164 4.175 4.340 -0.001 0.000 0.235 158 R C 1.480 177.631 176.300 -0.248 0.000 1.127 158 R CA 2.006 57.971 56.100 -0.225 0.000 0.968 158 R CB -1.160 29.090 30.300 -0.083 0.000 0.861 158 R HN 0.280 nan 8.270 nan 0.000 0.440 159 D N 0.788 121.079 120.400 -0.182 0.000 2.351 159 D HA -0.114 4.525 4.640 -0.001 0.000 0.216 159 D C 1.100 177.297 176.300 -0.172 0.000 0.968 159 D CA 0.850 54.749 54.000 -0.169 0.000 0.899 159 D CB 0.058 40.793 40.800 -0.108 0.000 0.907 159 D HN 0.453 nan 8.370 nan 0.000 0.514 160 Q N -0.350 119.315 119.800 -0.225 0.000 2.247 160 Q HA 0.222 4.561 4.340 -0.001 0.000 0.204 160 Q C 0.152 176.007 176.000 -0.242 0.000 0.872 160 Q CA -0.010 55.672 55.803 -0.201 0.000 0.951 160 Q CB 1.019 29.650 28.738 -0.178 0.000 1.099 160 Q HN 0.213 nan 8.270 nan 0.000 0.501 161 L N 1.225 122.280 121.223 -0.281 0.000 2.331 161 L HA 0.396 4.735 4.340 -0.001 0.000 0.275 161 L C -0.359 176.508 176.870 -0.005 0.000 1.022 161 L CA -0.793 53.932 54.840 -0.192 0.000 0.812 161 L CB 1.277 43.137 42.059 -0.332 0.000 1.257 161 L HN 0.094 nan 8.230 nan 0.000 0.435 162 D N 0.093 120.557 120.400 0.107 0.000 2.801 162 D HA 0.270 4.909 4.640 -0.001 0.000 0.277 162 D C 0.985 177.431 176.300 0.243 0.000 1.125 162 D CA -0.301 53.798 54.000 0.165 0.000 1.102 162 D CB 0.674 41.522 40.800 0.080 0.000 1.400 162 D HN 0.428 nan 8.370 nan 0.000 0.601 163 G N -0.887 108.033 108.800 0.200 0.000 2.501 163 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.220 163 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.220 163 G C 1.282 176.249 174.900 0.113 0.000 1.114 163 G CA 0.621 45.806 45.100 0.142 0.000 0.757 163 G HN 0.361 nan 8.290 nan 0.000 0.559 164 R N -0.945 119.631 120.500 0.126 0.000 2.081 164 R HA -0.018 4.321 4.340 -0.001 0.000 0.235 164 R C 2.219 178.601 176.300 0.137 0.000 1.131 164 R CA 1.192 57.360 56.100 0.112 0.000 0.960 164 R CB -0.525 29.838 30.300 0.104 0.000 0.856 164 R HN 0.400 nan 8.270 nan 0.000 0.436 165 F N 1.528 121.501 119.950 0.038 0.000 2.126 165 F HA -0.207 4.320 4.527 -0.001 0.000 0.299 165 F C 2.299 178.121 175.800 0.037 0.000 1.096 165 F CA 1.420 59.449 58.000 0.048 0.000 1.255 165 F CB -0.331 38.680 39.000 0.018 0.000 0.997 165 F HN 0.010 nan 8.300 nan 0.000 0.479 166 A N 0.436 123.382 122.820 0.209 0.000 1.858 166 A HA -0.193 4.126 4.320 -0.001 0.000 0.216 166 A C 2.286 179.926 177.584 0.093 0.000 1.190 166 A CA 1.706 53.791 52.037 0.081 0.000 0.617 166 A CB -0.632 18.334 19.000 -0.057 0.000 0.827 166 A HN 0.258 nan 8.150 nan 0.000 0.443 167 K N -0.096 120.348 120.400 0.073 0.000 2.063 167 K HA -0.093 4.226 4.320 -0.001 0.000 0.208 167 K C 1.901 178.555 176.600 0.091 0.000 1.048 167 K CA 1.355 57.690 56.287 0.081 0.000 0.928 167 K CB -0.761 31.774 32.500 0.058 0.000 0.713 167 K HN 0.581 nan 8.250 nan 0.000 0.442 168 L N -0.879 120.360 121.223 0.026 0.000 2.109 168 L HA -0.146 4.193 4.340 -0.001 0.000 0.207 168 L C 2.467 179.308 176.870 -0.048 0.000 1.086 168 L CA 0.939 55.761 54.840 -0.031 0.000 0.760 168 L CB -0.492 41.505 42.059 -0.104 0.000 0.910 168 L HN 0.057 nan 8.230 nan 0.000 0.437 169 Y N -0.024 120.166 120.300 -0.182 0.000 2.224 169 Y HA -0.317 4.232 4.550 -0.001 0.000 0.289 169 Y C 2.842 178.733 175.900 -0.015 0.000 1.146 169 Y CA 1.913 59.921 58.100 -0.154 0.000 1.182 169 Y CB -0.151 38.174 38.460 -0.225 0.000 0.983 169 Y HN 0.197 nan 8.280 nan 0.000 0.524 170 H N 0.043 119.172 119.070 0.099 0.000 2.387 170 H HA -0.121 4.434 4.556 -0.001 0.000 0.299 170 H C 1.989 177.332 175.328 0.026 0.000 1.090 170 H CA 2.026 58.130 56.048 0.094 0.000 1.332 170 H CB 0.066 29.886 29.762 0.096 0.000 1.386 170 H HN 0.243 nan 8.280 nan 0.000 0.516 171 E N 0.321 120.521 120.200 -0.000 0.000 2.153 171 E HA -0.132 4.217 4.350 -0.001 0.000 0.194 171 E C 2.520 179.061 176.600 -0.099 0.000 0.988 171 E CA 0.735 57.101 56.400 -0.057 0.000 0.811 171 E CB -0.172 29.522 29.700 -0.009 0.000 0.746 171 E HN 0.542 nan 8.360 nan 0.000 0.466 172 L N 0.751 121.894 121.223 -0.132 0.000 2.017 172 L HA -0.190 4.149 4.340 -0.001 0.000 0.208 172 L C 2.348 179.175 176.870 -0.071 0.000 1.073 172 L CA 1.327 56.083 54.840 -0.141 0.000 0.745 172 L CB -0.435 41.456 42.059 -0.279 0.000 0.894 172 L HN 0.107 nan 8.230 nan 0.000 0.432 173 E N -0.078 120.070 120.200 -0.087 0.000 2.110 173 E HA -0.196 4.153 4.350 -0.001 0.000 0.193 173 E C 2.180 178.711 176.600 -0.114 0.000 0.988 173 E CA 0.807 57.189 56.400 -0.031 0.000 0.804 173 E CB -0.060 29.586 29.700 -0.089 0.000 0.745 173 E HN 0.411 nan 8.360 nan 0.000 0.458 174 R N 0.229 120.608 120.500 -0.202 0.000 2.316 174 R HA -0.004 4.335 4.340 -0.001 0.000 0.202 174 R C 1.683 177.949 176.300 -0.057 0.000 1.029 174 R CA 0.655 56.656 56.100 -0.165 0.000 1.018 174 R CB 0.051 30.232 30.300 -0.198 0.000 0.888 174 R HN 0.061 nan 8.270 nan 0.000 0.471 175 G N 1.160 109.950 108.800 -0.018 0.000 3.379 175 G HA2 -0.063 3.896 3.960 -0.001 0.000 0.253 175 G HA3 -0.063 3.896 3.960 -0.001 0.000 0.253 175 G C 0.545 175.514 174.900 0.116 0.000 1.262 175 G CA -0.027 45.130 45.100 0.095 0.000 0.959 175 G HN 0.237 nan 8.290 nan 0.000 0.524 176 T N -2.528 112.037 114.554 0.019 0.000 3.268 176 T HA 0.206 4.555 4.350 -0.001 0.000 0.258 176 T C -0.023 174.616 174.700 -0.102 0.000 0.966 176 T CA -0.687 61.342 62.100 -0.118 0.000 0.952 176 T CB 0.506 69.123 68.868 -0.418 0.000 1.132 176 T HN 0.124 nan 8.240 nan 0.000 0.536 177 D N 2.162 122.644 120.400 0.136 0.000 2.443 177 D HA 0.078 4.717 4.640 -0.001 0.000 0.239 177 D C -1.497 174.909 176.300 0.177 0.000 1.136 177 D CA -1.612 52.433 54.000 0.076 0.000 0.879 177 D CB 1.720 42.487 40.800 -0.054 0.000 1.195 177 D HN 0.036 nan 8.370 nan 0.000 0.443 178 P HA -0.088 nan 4.420 nan 0.000 0.222 178 P C 1.479 179.006 177.300 0.379 0.000 1.142 178 P CA 0.648 63.989 63.100 0.403 0.000 0.788 178 P CB 0.137 32.102 31.700 0.442 0.000 0.767 179 L N -1.432 119.928 121.223 0.227 0.000 2.353 179 L HA -0.171 4.168 4.340 -0.001 0.000 0.220 179 L C 2.228 179.264 176.870 0.277 0.000 1.133 179 L CA 0.863 55.798 54.840 0.158 0.000 0.798 179 L CB -0.764 41.295 42.059 0.002 0.000 0.922 179 L HN 0.017 nan 8.230 nan 0.000 0.445 180 A N -0.776 122.270 122.820 0.377 0.000 2.024 180 A HA -0.236 4.083 4.320 -0.001 0.000 0.220 180 A C 1.813 179.385 177.584 -0.021 0.000 1.164 180 A CA 1.277 53.407 52.037 0.155 0.000 0.643 180 A CB -0.691 18.352 19.000 0.072 0.000 0.806 180 A HN 0.446 nan 8.150 nan 0.000 0.451 181 Y N -1.052 119.331 120.300 0.138 0.000 2.571 181 Y HA -0.029 4.520 4.550 -0.001 0.000 0.294 181 Y C 2.190 178.103 175.900 0.022 0.000 1.141 181 Y CA 0.931 59.075 58.100 0.072 0.000 1.308 181 Y CB 0.011 38.510 38.460 0.065 0.000 1.002 181 Y HN 0.151 nan 8.280 nan 0.000 0.551 182 V N -1.195 118.782 119.914 0.105 0.000 2.403 182 V HA -0.007 4.112 4.120 -0.001 0.000 0.239 182 V C 0.125 176.257 176.094 0.063 0.000 1.041 182 V CA 1.166 63.485 62.300 0.031 0.000 1.051 182 V CB 0.255 32.022 31.823 -0.092 0.000 0.704 182 V HN 0.179 nan 8.190 nan 0.000 0.472 183 D N -1.137 119.316 120.400 0.088 0.000 2.614 183 D HA 0.142 4.782 4.640 -0.001 0.000 0.203 183 D C -2.515 173.821 176.300 0.060 0.000 1.312 183 D CA -0.849 53.207 54.000 0.095 0.000 0.889 183 D CB 2.292 43.175 40.800 0.140 0.000 1.615 183 D HN 0.036 nan 8.370 nan 0.000 0.567 184 P HA -0.038 nan 4.420 nan 0.000 0.234 184 P C 0.373 177.052 177.300 -1.035 0.000 1.167 184 P CA 0.602 63.271 63.100 -0.718 0.000 0.763 184 P CB -0.009 31.212 31.700 -0.799 0.000 0.835 185 Y N -0.732 119.480 120.300 -0.147 0.000 2.636 185 Y HA 0.280 4.829 4.550 -0.001 0.000 0.260 185 Y C 1.313 177.303 175.900 0.149 0.000 1.177 185 Y CA -0.707 57.366 58.100 -0.045 0.000 1.209 185 Y CB -0.324 38.109 38.460 -0.046 0.000 1.166 185 Y HN -0.218 nan 8.280 nan 0.000 0.531 186 L N 4.172 125.639 121.223 0.406 0.000 2.485 186 L HA 0.059 4.398 4.340 -0.001 0.000 0.275 186 L C -1.476 175.572 176.870 0.296 0.000 1.207 186 L CA -1.377 53.658 54.840 0.325 0.000 0.855 186 L CB 0.467 42.686 42.059 0.266 0.000 1.114 186 L HN 0.012 nan 8.230 nan 0.000 0.485 187 P HA 0.052 nan 4.420 nan 0.000 0.238 187 P C -0.377 176.950 177.300 0.046 0.000 1.714 187 P CA 0.237 63.402 63.100 0.110 0.000 0.908 187 P CB -0.691 31.056 31.700 0.079 0.000 1.893 188 I N -3.572 116.996 120.570 -0.004 0.000 2.577 188 I HA 0.413 4.582 4.170 -0.001 0.000 0.305 188 I C 1.599 177.666 176.117 -0.083 0.000 0.986 188 I CA -0.999 60.225 61.300 -0.126 0.000 1.189 188 I CB 1.450 39.237 38.000 -0.355 0.000 1.355 188 I HN -0.276 nan 8.210 nan 0.000 0.476 189 E N 2.845 122.999 120.200 -0.075 0.000 2.097 189 E HA -0.241 4.108 4.350 -0.001 0.000 0.196 189 E C 1.956 178.542 176.600 -0.022 0.000 1.000 189 E CA 2.630 59.009 56.400 -0.034 0.000 0.804 189 E CB -0.183 29.496 29.700 -0.035 0.000 0.740 189 E HN 0.867 nan 8.360 nan 0.000 0.454 190 S N -0.684 114.968 115.700 -0.081 0.000 2.399 190 S HA -0.122 4.347 4.470 -0.001 0.000 0.231 190 S C 1.910 176.599 174.600 0.149 0.000 1.022 190 S CA 0.990 59.178 58.200 -0.021 0.000 0.983 190 S CB -0.564 62.582 63.200 -0.090 0.000 0.803 190 S HN 0.213 nan 8.310 nan 0.000 0.480 191 F N 2.209 122.134 119.950 -0.042 0.000 2.259 191 F HA 0.287 4.813 4.527 -0.002 0.000 0.298 191 F C 2.656 178.436 175.800 -0.035 0.000 1.088 191 F CA 0.125 58.092 58.000 -0.055 0.000 1.358 191 F CB -0.948 38.018 39.000 -0.056 0.000 1.040 191 F HN 0.251 nan 8.300 nan 0.000 0.505 192 R N 0.688 121.294 120.500 0.176 0.000 2.062 192 R HA -0.112 4.227 4.340 -0.001 0.000 0.231 192 R C 2.341 178.680 176.300 0.066 0.000 1.136 192 R CA 1.295 57.455 56.100 0.100 0.000 0.948 192 R CB -0.118 30.223 30.300 0.068 0.000 0.845 192 R HN 0.132 nan 8.270 nan 0.000 0.430 193 R N -0.037 120.497 120.500 0.055 0.000 2.120 193 R HA -0.135 4.204 4.340 -0.001 0.000 0.234 193 R C 2.492 178.806 176.300 0.022 0.000 1.123 193 R CA 1.410 57.529 56.100 0.033 0.000 0.975 193 R CB -0.348 29.966 30.300 0.024 0.000 0.866 193 R HN 0.269 nan 8.270 nan 0.000 0.446 194 R N 1.148 121.669 120.500 0.035 0.000 2.070 194 R HA -0.150 4.189 4.340 -0.001 0.000 0.233 194 R C 1.214 177.502 176.300 -0.020 0.000 1.137 194 R CA 2.038 58.136 56.100 -0.003 0.000 0.945 194 R CB -0.146 30.154 30.300 -0.000 0.000 0.845 194 R HN 0.122 nan 8.270 nan 0.000 0.430 195 D N 0.581 120.980 120.400 -0.001 0.000 2.117 195 D HA -0.156 4.484 4.640 -0.001 0.000 0.197 195 D C 1.890 178.194 176.300 0.008 0.000 0.987 195 D CA 1.027 55.028 54.000 0.003 0.000 0.829 195 D CB -0.198 40.620 40.800 0.030 0.000 0.961 195 D HN 0.324 nan 8.370 nan 0.000 0.460 196 E N 0.698 120.907 120.200 0.015 0.000 2.077 196 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 196 E C 2.105 178.707 176.600 0.003 0.000 0.989 196 E CA 0.779 57.188 56.400 0.014 0.000 0.800 196 E CB -0.150 29.562 29.700 0.020 0.000 0.746 196 E HN 0.217 nan 8.360 nan 0.000 0.452 197 A N 1.361 124.176 122.820 -0.009 0.000 1.930 197 A HA -0.170 4.149 4.320 -0.001 0.000 0.217 197 A C 2.191 179.750 177.584 -0.042 0.000 1.175 197 A CA 1.470 53.491 52.037 -0.027 0.000 0.627 197 A CB -0.437 18.539 19.000 -0.041 0.000 0.815 197 A HN 0.097 nan 8.150 nan 0.000 0.443 198 R N -0.181 120.296 120.500 -0.039 0.000 2.092 198 R HA -0.119 4.220 4.340 -0.001 0.000 0.231 198 R C 1.637 177.935 176.300 -0.004 0.000 1.119 198 R CA 1.508 57.589 56.100 -0.032 0.000 0.970 198 R CB -0.244 30.040 30.300 -0.026 0.000 0.864 198 R HN 0.523 nan 8.270 nan 0.000 0.440 199 N N -0.134 118.569 118.700 0.005 0.000 2.188 199 N HA -0.101 4.638 4.740 -0.001 0.000 0.184 199 N C 1.678 177.201 175.510 0.023 0.000 1.018 199 N CA 1.414 54.475 53.050 0.019 0.000 0.858 199 N CB -0.396 38.104 38.487 0.020 0.000 0.989 199 N HN 0.379 nan 8.380 nan 0.000 0.426 200 G N 1.471 110.278 108.800 0.012 0.000 2.418 200 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.217 200 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.217 200 G C 1.736 176.650 174.900 0.023 0.000 1.158 200 G CA 0.280 45.390 45.100 0.017 0.000 0.771 200 G HN 0.202 nan 8.290 nan 0.000 0.545 201 L N 0.231 121.450 121.223 -0.007 0.000 2.056 201 L HA -0.078 4.261 4.340 -0.001 0.000 0.207 201 L C 3.002 179.935 176.870 0.106 0.000 1.078 201 L CA 0.437 55.276 54.840 -0.001 0.000 0.749 201 L CB -0.452 41.556 42.059 -0.085 0.000 0.901 201 L HN 0.082 nan 8.230 nan 0.000 0.433 202 V N 0.112 120.074 119.914 0.080 0.000 2.392 202 V HA -0.316 3.803 4.120 -0.001 0.000 0.249 202 V C 2.729 178.882 176.094 0.099 0.000 1.059 202 V CA 1.842 64.196 62.300 0.090 0.000 1.051 202 V CB -0.924 30.933 31.823 0.056 0.000 0.658 202 V HN 0.496 nan 8.190 nan 0.000 0.455 203 A N -0.296 122.575 122.820 0.084 0.000 1.898 203 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 203 A C 2.206 179.857 177.584 0.111 0.000 1.181 203 A CA 1.568 53.655 52.037 0.083 0.000 0.620 203 A CB -0.480 18.558 19.000 0.063 0.000 0.819 203 A HN 0.497 nan 8.150 nan 0.000 0.442 204 L N -0.487 120.820 121.223 0.139 0.000 2.083 204 L HA -0.170 4.169 4.340 -0.001 0.000 0.209 204 L C 2.513 179.516 176.870 0.222 0.000 1.083 204 L CA 1.116 56.063 54.840 0.179 0.000 0.752 204 L CB -0.611 41.594 42.059 0.243 0.000 0.899 204 L HN 0.255 nan 8.230 nan 0.000 0.433 205 V N 0.012 120.088 119.914 0.270 0.000 2.307 205 V HA -0.247 3.873 4.120 -0.001 0.000 0.245 205 V C 2.769 178.986 176.094 0.206 0.000 1.045 205 V CA 1.709 64.197 62.300 0.314 0.000 1.024 205 V CB -0.813 31.193 31.823 0.306 0.000 0.651 205 V HN 0.464 nan 8.190 nan 0.000 0.449 206 A N -0.020 122.886 122.820 0.144 0.000 1.908 206 A HA -0.277 4.042 4.320 -0.001 0.000 0.218 206 A C 1.985 179.630 177.584 0.102 0.000 1.181 206 A CA 2.149 54.249 52.037 0.105 0.000 0.627 206 A CB -0.668 18.380 19.000 0.080 0.000 0.818 206 A HN 0.538 nan 8.150 nan 0.000 0.445 207 D N -0.025 120.437 120.400 0.104 0.000 2.117 207 D HA -0.115 4.524 4.640 -0.001 0.000 0.197 207 D C 1.844 178.200 176.300 0.093 0.000 0.987 207 D CA 1.180 55.232 54.000 0.087 0.000 0.829 207 D CB -0.325 40.523 40.800 0.080 0.000 0.961 207 D HN 0.551 nan 8.370 nan 0.000 0.460 208 I N 0.213 120.858 120.570 0.124 0.000 2.252 208 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 208 I C 2.437 178.636 176.117 0.136 0.000 1.102 208 I CA 0.695 62.075 61.300 0.132 0.000 1.385 208 I CB -0.172 37.945 38.000 0.195 0.000 1.064 208 I HN -0.039 nan 8.210 nan 0.000 0.414 209 M N 0.286 119.974 119.600 0.146 0.000 2.080 209 M HA -0.217 4.262 4.480 -0.001 0.000 0.260 209 M C 2.096 178.448 176.300 0.087 0.000 1.068 209 M CA 1.784 57.156 55.300 0.119 0.000 1.109 209 M CB -0.585 32.079 32.600 0.106 0.000 1.342 209 M HN 0.258 nan 8.290 nan 0.000 0.405 210 N N 0.427 119.173 118.700 0.076 0.000 2.084 210 N HA -0.109 4.630 4.740 -0.001 0.000 0.190 210 N C 1.814 177.356 175.510 0.053 0.000 1.030 210 N CA 1.803 54.888 53.050 0.058 0.000 0.849 210 N CB -0.692 37.826 38.487 0.052 0.000 1.012 210 N HN 0.456 nan 8.380 nan 0.000 0.423 211 G N 1.464 110.298 108.800 0.057 0.000 2.442 211 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.219 211 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.219 211 G C 1.681 176.610 174.900 0.048 0.000 1.141 211 G CA 0.398 45.527 45.100 0.048 0.000 0.763 211 G HN 0.325 nan 8.290 nan 0.000 0.554 212 R N -0.342 120.195 120.500 0.061 0.000 2.148 212 R HA 0.063 4.402 4.340 -0.001 0.000 0.227 212 R C 2.384 178.714 176.300 0.050 0.000 1.103 212 R CA 0.491 56.627 56.100 0.060 0.000 0.983 212 R CB -0.231 30.117 30.300 0.080 0.000 0.874 212 R HN 0.287 nan 8.270 nan 0.000 0.451 213 I N 0.872 121.471 120.570 0.048 0.000 2.163 213 I HA -0.200 3.969 4.170 -0.001 0.000 0.240 213 I C 2.537 178.673 176.117 0.032 0.000 1.081 213 I CA 1.353 62.677 61.300 0.040 0.000 1.353 213 I CB -1.323 36.700 38.000 0.038 0.000 1.054 213 I HN 0.112 nan 8.210 nan 0.000 0.407 214 A N 0.095 122.934 122.820 0.031 0.000 1.877 214 A HA -0.197 4.123 4.320 -0.001 0.000 0.216 214 A C 1.519 179.117 177.584 0.023 0.000 1.186 214 A CA 1.491 53.544 52.037 0.025 0.000 0.620 214 A CB -0.607 18.408 19.000 0.025 0.000 0.822 214 A HN 0.578 nan 8.150 nan 0.000 0.443 215 N N 0.070 118.785 118.700 0.025 0.000 2.716 215 N HA 0.366 5.105 4.740 -0.001 0.000 0.253 215 N C -2.939 172.587 175.510 0.025 0.000 1.170 215 N CA -1.288 51.776 53.050 0.022 0.000 0.807 215 N CB 0.949 39.448 38.487 0.019 0.000 1.183 215 N HN 0.084 nan 8.380 nan 0.000 0.524 223 R N 1.030 121.545 120.500 0.025 0.000 2.503 223 R HA 0.357 4.696 4.340 -0.001 0.000 0.271 223 R C 0.190 176.507 176.300 0.029 0.000 0.960 223 R CA 1.380 57.498 56.100 0.031 0.000 1.104 223 R CB 0.277 30.594 30.300 0.028 0.000 0.879 223 R HN 0.816 nan 8.270 nan 0.000 0.420 224 D N 1.038 121.459 120.400 0.035 0.000 2.758 224 D HA 0.078 4.717 4.640 -0.001 0.000 0.262 224 D C 0.694 177.002 176.300 0.012 0.000 1.113 224 D CA -0.817 53.194 54.000 0.018 0.000 1.114 224 D CB 0.157 40.970 40.800 0.021 0.000 1.363 224 D HN 0.397 nan 8.370 nan 0.000 0.617 225 M N -0.596 118.989 119.600 -0.024 0.000 2.213 225 M HA -0.072 4.407 4.480 -0.001 0.000 0.263 225 M C 1.577 177.921 176.300 0.073 0.000 1.062 225 M CA 1.246 56.548 55.300 0.002 0.000 1.105 225 M CB -0.163 32.412 32.600 -0.042 0.000 1.385 225 M HN 0.438 nan 8.290 nan 0.000 0.417 226 L N 0.687 121.964 121.223 0.090 0.000 2.093 226 L HA -0.191 4.148 4.340 -0.001 0.000 0.208 226 L C 1.681 178.614 176.870 0.105 0.000 1.085 226 L CA 1.973 56.910 54.840 0.162 0.000 0.755 226 L CB -0.865 41.306 42.059 0.186 0.000 0.904 226 L HN 0.278 nan 8.230 nan 0.000 0.435 227 D N -0.800 119.652 120.400 0.086 0.000 2.178 227 D HA -0.157 4.482 4.640 -0.001 0.000 0.201 227 D C 2.284 178.624 176.300 0.066 0.000 0.980 227 D CA 1.568 55.612 54.000 0.073 0.000 0.842 227 D CB -0.068 40.768 40.800 0.060 0.000 0.948 227 D HN 0.312 nan 8.370 nan 0.000 0.472 228 V N 1.301 121.251 119.914 0.060 0.000 2.244 228 V HA -0.202 3.917 4.120 -0.001 0.000 0.244 228 V C 2.706 178.850 176.094 0.084 0.000 1.042 228 V CA 1.113 63.449 62.300 0.059 0.000 1.006 228 V CB -0.509 31.341 31.823 0.045 0.000 0.641 228 V HN 0.177 nan 8.190 nan 0.000 0.446 229 L N -0.666 120.604 121.223 0.078 0.000 2.131 229 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 229 L C 2.361 179.343 176.870 0.185 0.000 1.092 229 L CA 1.541 56.454 54.840 0.123 0.000 0.759 229 L CB -0.512 41.516 42.059 -0.051 0.000 0.903 229 L HN 0.296 nan 8.230 nan 0.000 0.435 230 I N -0.027 120.610 120.570 0.113 0.000 2.315 230 I HA -0.231 3.938 4.170 -0.001 0.000 0.248 230 I C 2.631 178.796 176.117 0.081 0.000 1.117 230 I CA 1.087 62.446 61.300 0.098 0.000 1.404 230 I CB -0.301 37.748 38.000 0.081 0.000 1.071 230 I HN 0.186 nan 8.210 nan 0.000 0.419 231 A N 0.270 123.134 122.820 0.074 0.000 2.168 231 A HA 0.040 4.359 4.320 -0.001 0.000 0.215 231 A C 1.175 178.784 177.584 0.041 0.000 1.152 231 A CA 0.240 52.307 52.037 0.051 0.000 0.716 231 A CB -0.484 18.543 19.000 0.045 0.000 0.794 231 A HN 0.158 nan 8.150 nan 0.000 0.465 232 V N 2.914 122.868 119.914 0.067 0.000 2.409 232 V HA 0.069 4.188 4.120 -0.001 0.000 0.270 232 V C 0.003 176.060 176.094 -0.062 0.000 1.019 232 V CA 0.141 62.457 62.300 0.026 0.000 1.066 232 V CB -0.063 31.822 31.823 0.103 0.000 1.021 232 V HN 0.289 nan 8.190 nan 0.000 0.476 233 K N 3.461 123.824 120.400 -0.061 0.000 2.098 233 K HA 0.700 5.019 4.320 -0.001 0.000 0.258 233 K C 0.768 177.302 176.600 -0.111 0.000 0.973 233 K CA -0.176 56.063 56.287 -0.080 0.000 0.898 233 K CB 2.027 34.501 32.500 -0.044 0.000 1.057 233 K HN 0.522 nan 8.250 nan 0.000 0.447 234 A N 1.834 124.584 122.820 -0.117 0.000 2.028 234 A HA 0.116 4.436 4.320 -0.001 0.000 0.213 234 A C 1.613 179.152 177.584 -0.074 0.000 1.486 234 A CA 1.818 53.785 52.037 -0.117 0.000 0.597 234 A CB -0.653 18.278 19.000 -0.115 0.000 1.089 234 A HN 0.751 nan 8.150 nan 0.000 0.489 235 E N -2.691 117.474 120.200 -0.058 0.000 2.783 235 E HA 0.091 4.440 4.350 -0.001 0.000 0.205 235 E C 1.684 178.264 176.600 -0.033 0.000 0.955 235 E CA 1.065 57.440 56.400 -0.041 0.000 1.594 235 E CB -0.777 28.901 29.700 -0.037 0.000 1.686 235 E HN 0.850 nan 8.360 nan 0.000 0.902 236 T N -2.968 111.566 114.554 -0.034 0.000 3.160 236 T HA 0.383 4.733 4.350 -0.001 0.000 0.257 236 T C 1.939 176.625 174.700 -0.025 0.000 1.147 236 T CA 1.342 63.426 62.100 -0.026 0.000 1.064 236 T CB 0.207 69.060 68.868 -0.026 0.000 0.949 236 T HN 1.664 nan 8.240 nan 0.000 0.526 237 G N 1.332 110.114 108.800 -0.030 0.000 2.213 237 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.236 237 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.236 237 G C 0.359 175.241 174.900 -0.029 0.000 0.991 237 G CA 0.124 45.209 45.100 -0.026 0.000 0.629 237 G HN 1.186 nan 8.290 nan 0.000 0.517 238 T N 0.793 115.325 114.554 -0.035 0.000 2.930 238 T HA 0.510 4.859 4.350 -0.001 0.000 0.306 238 T C -2.037 172.630 174.700 -0.055 0.000 1.045 238 T CA -0.819 61.259 62.100 -0.037 0.000 1.134 238 T CB 1.413 70.258 68.868 -0.038 0.000 0.961 238 T HN 0.138 nan 8.240 nan 0.000 0.545 239 P HA 0.141 nan 4.420 nan 0.000 0.264 239 P C 0.627 177.857 177.300 -0.118 0.000 1.183 239 P CA -0.373 62.694 63.100 -0.055 0.000 0.763 239 P CB 0.528 32.220 31.700 -0.013 0.000 0.807 240 R N 2.623 122.986 120.500 -0.228 0.000 2.093 240 R HA 0.060 4.400 4.340 -0.001 0.000 0.224 240 R C 0.035 176.029 176.300 -0.511 0.000 1.101 240 R CA 0.968 56.796 56.100 -0.452 0.000 0.979 240 R CB -0.003 29.853 30.300 -0.741 0.000 0.877 240 R HN 0.321 nan 8.270 nan 0.000 0.441 241 F N 0.921 120.851 119.950 -0.033 0.000 2.436 241 F HA 0.296 4.822 4.527 -0.001 0.000 0.340 241 F C 0.452 176.226 175.800 -0.044 0.000 1.113 241 F CA -1.070 56.902 58.000 -0.047 0.000 1.022 241 F CB 1.720 40.678 39.000 -0.071 0.000 1.128 241 F HN -0.017 nan 8.300 nan 0.000 0.466 242 S N 1.469 117.259 115.700 0.151 0.000 2.669 242 S HA 0.620 5.089 4.470 -0.001 0.000 0.270 242 S C 1.143 175.771 174.600 0.046 0.000 1.225 242 S CA -0.270 57.974 58.200 0.073 0.000 0.991 242 S CB 1.423 64.653 63.200 0.050 0.000 0.987 242 S HN 0.790 nan 8.310 nan 0.000 0.552 243 A N 0.710 123.549 122.820 0.033 0.000 1.908 243 A HA -0.138 4.181 4.320 -0.001 0.000 0.218 243 A C 1.784 179.366 177.584 -0.004 0.000 1.181 243 A CA 2.214 54.262 52.037 0.018 0.000 0.627 243 A CB -1.583 17.444 19.000 0.046 0.000 0.818 243 A HN 1.025 nan 8.150 nan 0.000 0.445 244 D N -0.645 119.763 120.400 0.013 0.000 2.092 244 D HA -0.188 4.451 4.640 -0.001 0.000 0.193 244 D C 1.903 178.191 176.300 -0.020 0.000 0.994 244 D CA 1.833 55.839 54.000 0.009 0.000 0.828 244 D CB -0.170 40.642 40.800 0.021 0.000 0.963 244 D HN 0.630 nan 8.370 nan 0.000 0.450 245 E N -0.298 119.892 120.200 -0.017 0.000 2.058 245 E HA -0.166 4.183 4.350 -0.001 0.000 0.194 245 E C 2.399 178.884 176.600 -0.191 0.000 0.997 245 E CA 0.902 57.271 56.400 -0.051 0.000 0.801 245 E CB -0.094 29.634 29.700 0.047 0.000 0.746 245 E HN 0.458 nan 8.360 nan 0.000 0.450 246 I N 0.850 121.267 120.570 -0.256 0.000 2.179 246 I HA -0.252 3.917 4.170 -0.001 0.000 0.242 246 I C 2.410 178.152 176.117 -0.626 0.000 1.088 246 I CA 1.173 62.144 61.300 -0.548 0.000 1.357 246 I CB -0.427 37.258 38.000 -0.525 0.000 1.051 246 I HN 0.115 nan 8.210 nan 0.000 0.409 247 T N 0.521 114.906 114.554 -0.283 0.000 2.720 247 T HA -0.137 4.212 4.350 -0.001 0.000 0.268 247 T C 1.922 176.635 174.700 0.022 0.000 1.037 247 T CA 1.505 63.574 62.100 -0.052 0.000 1.144 247 T CB -0.764 68.147 68.868 0.073 0.000 0.864 247 T HN 0.592 nan 8.240 nan 0.000 0.444 248 G N 1.241 110.028 108.800 -0.023 0.000 2.440 248 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.218 248 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.218 248 G C 1.561 176.460 174.900 -0.001 0.000 1.154 248 G CA 0.838 45.956 45.100 0.030 0.000 0.767 248 G HN 0.420 nan 8.290 nan 0.000 0.552 249 M N -0.298 119.231 119.600 -0.118 0.000 2.086 249 M HA 0.058 4.537 4.480 -0.001 0.000 0.261 249 M C 2.341 178.681 176.300 0.067 0.000 1.067 249 M CA 1.097 56.320 55.300 -0.128 0.000 1.116 249 M CB -0.376 32.066 32.600 -0.262 0.000 1.348 249 M HN 0.125 nan 8.290 nan 0.000 0.407 250 F N 0.719 120.642 119.950 -0.045 0.000 2.134 250 F HA -0.126 4.401 4.527 -0.001 0.000 0.299 250 F C 2.283 178.181 175.800 0.163 0.000 1.097 250 F CA 0.946 58.950 58.000 0.007 0.000 1.264 250 F CB -1.157 37.859 39.000 0.026 0.000 1.001 250 F HN 0.092 nan 8.300 nan 0.000 0.479 251 I N -0.789 120.054 120.570 0.455 0.000 2.208 251 I HA -0.326 3.843 4.170 -0.001 0.000 0.245 251 I C 2.418 178.837 176.117 0.503 0.000 1.097 251 I CA 1.354 62.992 61.300 0.563 0.000 1.363 251 I CB -0.650 37.609 38.000 0.431 0.000 1.051 251 I HN 0.017 nan 8.210 nan 0.000 0.413 252 S N 0.661 116.478 115.700 0.195 0.000 2.359 252 S HA -0.199 4.270 4.470 -0.001 0.000 0.224 252 S C 2.012 176.611 174.600 -0.001 0.000 1.035 252 S CA 1.565 59.665 58.200 -0.166 0.000 1.018 252 S CB -0.272 62.583 63.200 -0.574 0.000 0.876 252 S HN 0.345 nan 8.310 nan 0.000 0.448 253 M N 0.404 119.992 119.600 -0.021 0.000 2.159 253 M HA -0.053 4.426 4.480 -0.001 0.000 0.263 253 M C 2.067 178.408 176.300 0.068 0.000 1.063 253 M CA 1.485 56.707 55.300 -0.129 0.000 1.110 253 M CB -0.463 32.061 32.600 -0.127 0.000 1.374 253 M HN 0.287 nan 8.290 nan 0.000 0.411 254 M N -1.692 118.022 119.600 0.190 0.000 2.514 254 M HA -0.007 4.472 4.480 -0.001 0.000 0.258 254 M C 1.760 178.260 176.300 0.333 0.000 1.119 254 M CA 0.660 56.066 55.300 0.176 0.000 1.111 254 M CB -0.129 32.481 32.600 0.017 0.000 1.390 254 M HN 0.118 nan 8.290 nan 0.000 0.475 255 F N 1.533 121.749 119.950 0.442 0.000 2.051 255 F HA -0.182 4.344 4.527 -0.001 0.000 0.296 255 F C 2.501 178.549 175.800 0.413 0.000 1.122 255 F CA 1.912 60.237 58.000 0.541 0.000 1.201 255 F CB -0.382 38.972 39.000 0.591 0.000 0.978 255 F HN 0.097 nan 8.300 nan 0.000 0.472 256 A N -0.334 122.836 122.820 0.584 0.000 1.948 256 A HA -0.141 4.179 4.320 -0.001 0.000 0.220 256 A C 2.278 179.919 177.584 0.095 0.000 1.177 256 A CA 1.861 54.096 52.037 0.331 0.000 0.636 256 A CB -1.657 17.443 19.000 0.165 0.000 0.815 256 A HN 0.504 nan 8.150 nan 0.000 0.449 257 G N -3.072 105.785 108.800 0.094 0.000 3.088 257 G HA2 0.103 4.062 3.960 -0.001 0.000 0.217 257 G HA3 0.103 4.062 3.960 -0.001 0.000 0.217 257 G C 1.220 176.125 174.900 0.008 0.000 1.159 257 G CA 0.660 45.770 45.100 0.017 0.000 0.760 257 G HN 0.697 nan 8.290 nan 0.000 0.550 258 H N 1.269 120.294 119.070 -0.076 0.000 2.273 258 H HA -0.105 4.450 4.556 -0.002 0.000 0.311 258 H C 2.485 177.777 175.328 -0.059 0.000 1.057 258 H CA 1.706 57.708 56.048 -0.077 0.000 1.360 258 H CB -0.070 29.632 29.762 -0.100 0.000 1.414 258 H HN 0.547 nan 8.280 nan 0.000 0.516 259 H N 0.087 119.043 119.070 -0.190 0.000 2.421 259 H HA -0.075 4.480 4.556 -0.001 0.000 0.298 259 H C 2.130 177.400 175.328 -0.097 0.000 1.087 259 H CA 2.097 58.039 56.048 -0.178 0.000 1.330 259 H CB -0.698 29.026 29.762 -0.063 0.000 1.388 259 H HN 0.353 nan 8.280 nan 0.000 0.526 260 T N -1.892 112.269 114.554 -0.656 0.000 2.701 260 T HA -0.139 4.210 4.350 -0.001 0.000 0.263 260 T C 2.223 176.833 174.700 -0.149 0.000 1.040 260 T CA 1.309 63.190 62.100 -0.365 0.000 1.147 260 T CB -0.793 67.873 68.868 -0.337 0.000 0.865 260 T HN 0.381 nan 8.240 nan 0.000 0.426 261 S N 1.401 117.022 115.700 -0.131 0.000 2.368 261 S HA -0.068 4.401 4.470 -0.001 0.000 0.224 261 S C 2.409 176.939 174.600 -0.117 0.000 1.029 261 S CA 1.127 59.288 58.200 -0.066 0.000 0.988 261 S CB -0.674 62.523 63.200 -0.004 0.000 0.838 261 S HN 0.634 nan 8.310 nan 0.000 0.462 262 S N 1.367 116.955 115.700 -0.186 0.000 2.351 262 S HA -0.103 4.367 4.470 -0.001 0.000 0.220 262 S C 2.133 176.669 174.600 -0.107 0.000 1.035 262 S CA 1.723 59.827 58.200 -0.161 0.000 1.031 262 S CB -0.994 62.038 63.200 -0.280 0.000 0.928 262 S HN 0.580 nan 8.310 nan 0.000 0.433 263 G N 0.017 108.793 108.800 -0.039 0.000 2.418 263 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.217 263 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.217 263 G C 1.522 176.474 174.900 0.086 0.000 1.158 263 G CA 1.498 46.636 45.100 0.064 0.000 0.771 263 G HN 0.577 nan 8.290 nan 0.000 0.545 264 T N 1.472 116.040 114.554 0.025 0.000 2.867 264 T HA 0.078 4.427 4.350 -0.001 0.000 0.268 264 T C 2.758 177.413 174.700 -0.075 0.000 1.057 264 T CA 1.323 63.436 62.100 0.023 0.000 1.136 264 T CB -0.227 68.632 68.868 -0.015 0.000 0.874 264 T HN 0.376 nan 8.240 nan 0.000 0.466 265 A N 1.193 123.870 122.820 -0.238 0.000 1.897 265 A HA -0.030 4.289 4.320 -0.001 0.000 0.215 265 A C 2.610 179.784 177.584 -0.683 0.000 1.181 265 A CA 1.653 53.409 52.037 -0.468 0.000 0.620 265 A CB -0.774 17.661 19.000 -0.942 0.000 0.821 265 A HN 0.418 nan 8.150 nan 0.000 0.443 266 S N -1.241 114.077 115.700 -0.637 0.000 2.356 266 S HA -0.206 4.263 4.470 -0.001 0.000 0.223 266 S C 1.585 175.965 174.600 -0.367 0.000 1.032 266 S CA 1.475 59.459 58.200 -0.361 0.000 1.005 266 S CB -0.497 62.553 63.200 -0.251 0.000 0.867 266 S HN 0.784 nan 8.310 nan 0.000 0.449 267 W N 1.658 122.838 121.300 -0.200 0.000 2.425 267 W HA -0.036 4.623 4.660 -0.001 0.000 0.277 267 W C 2.625 179.021 176.519 -0.206 0.000 1.231 267 W CA 0.873 58.072 57.345 -0.243 0.000 1.248 267 W CB -0.763 28.532 29.460 -0.276 0.000 1.117 267 W HN 0.198 nan 8.180 nan 0.000 0.568 268 T N 0.807 115.342 114.554 -0.031 0.000 2.777 268 T HA -0.199 4.150 4.350 -0.001 0.000 0.266 268 T C 1.718 176.249 174.700 -0.281 0.000 1.040 268 T CA 1.297 63.273 62.100 -0.205 0.000 1.141 268 T CB -0.515 68.048 68.868 -0.509 0.000 0.868 268 T HN -0.034 nan 8.240 nan 0.000 0.444 269 L N 0.907 122.026 121.223 -0.174 0.000 2.072 269 L HA 0.151 4.490 4.340 -0.001 0.000 0.205 269 L C 2.092 178.833 176.870 -0.215 0.000 1.079 269 L CA 1.366 56.136 54.840 -0.116 0.000 0.752 269 L CB -0.624 41.468 42.059 0.056 0.000 0.906 269 L HN 0.256 nan 8.230 nan 0.000 0.436 270 I N -0.481 119.930 120.570 -0.264 0.000 2.163 270 I HA -0.260 3.909 4.170 -0.001 0.000 0.243 270 I C 2.353 178.338 176.117 -0.221 0.000 1.085 270 I CA 1.188 62.268 61.300 -0.368 0.000 1.347 270 I CB -0.419 37.267 38.000 -0.523 0.000 1.044 270 I HN 0.282 nan 8.210 nan 0.000 0.408 271 E N 0.623 120.742 120.200 -0.136 0.000 2.150 271 E HA -0.147 4.203 4.350 -0.001 0.000 0.193 271 E C 2.342 178.801 176.600 -0.236 0.000 0.985 271 E CA 0.999 57.258 56.400 -0.235 0.000 0.814 271 E CB -0.229 29.247 29.700 -0.374 0.000 0.752 271 E HN 0.514 nan 8.360 nan 0.000 0.466 272 L N 0.031 121.135 121.223 -0.197 0.000 2.017 272 L HA -0.144 4.195 4.340 -0.001 0.000 0.208 272 L C 2.624 179.478 176.870 -0.027 0.000 1.073 272 L CA 1.087 55.825 54.840 -0.170 0.000 0.745 272 L CB -0.322 41.467 42.059 -0.449 0.000 0.894 272 L HN 0.136 nan 8.230 nan 0.000 0.432 273 M N -1.140 118.425 119.600 -0.058 0.000 2.175 273 M HA -0.170 4.309 4.480 -0.001 0.000 0.264 273 M C 2.296 178.593 176.300 -0.005 0.000 1.063 273 M CA 1.533 56.883 55.300 0.083 0.000 1.119 273 M CB -0.319 32.287 32.600 0.010 0.000 1.377 273 M HN 0.117 nan 8.290 nan 0.000 0.415 274 R N -0.655 119.761 120.500 -0.140 0.000 2.189 274 R HA -0.024 4.315 4.340 -0.001 0.000 0.218 274 R C 0.123 176.089 176.300 -0.557 0.000 1.074 274 R CA 0.703 56.612 56.100 -0.318 0.000 0.991 274 R CB 0.025 30.090 30.300 -0.392 0.000 0.883 274 R HN 0.430 nan 8.270 nan 0.000 0.457 275 H N 0.045 119.087 119.070 -0.047 0.000 2.569 275 H HA 0.243 4.798 4.556 -0.002 0.000 0.247 275 H C 0.343 175.753 175.328 0.136 0.000 1.346 275 H CA -0.467 55.603 56.048 0.037 0.000 1.502 275 H CB 0.908 30.679 29.762 0.014 0.000 1.512 275 H HN -0.050 nan 8.280 nan 0.000 0.502 276 R N 1.005 121.618 120.500 0.188 0.000 2.127 276 R HA -0.118 4.221 4.340 -0.001 0.000 0.238 276 R C 1.317 177.733 176.300 0.195 0.000 1.134 276 R CA 1.095 57.313 56.100 0.196 0.000 0.975 276 R CB -0.203 30.151 30.300 0.091 0.000 0.865 276 R HN 0.646 nan 8.270 nan 0.000 0.447 277 D N 0.431 120.945 120.400 0.189 0.000 2.144 277 D HA -0.092 4.547 4.640 -0.001 0.000 0.200 277 D C 1.588 178.006 176.300 0.196 0.000 0.978 277 D CA 1.304 55.402 54.000 0.164 0.000 0.833 277 D CB -0.304 40.585 40.800 0.149 0.000 0.961 277 D HN 0.156 nan 8.370 nan 0.000 0.470 278 A N -0.128 122.847 122.820 0.259 0.000 1.930 278 A HA -0.128 4.191 4.320 -0.001 0.000 0.215 278 A C 2.183 179.937 177.584 0.283 0.000 1.176 278 A CA 0.808 53.001 52.037 0.260 0.000 0.632 278 A CB -1.034 18.176 19.000 0.349 0.000 0.819 278 A HN 0.241 nan 8.150 nan 0.000 0.445 279 Y N 0.921 121.308 120.300 0.144 0.000 2.145 279 Y HA -0.153 4.396 4.550 -0.001 0.000 0.286 279 Y C 2.733 178.702 175.900 0.115 0.000 1.145 279 Y CA 0.915 59.091 58.100 0.126 0.000 1.148 279 Y CB -0.989 37.542 38.460 0.119 0.000 0.981 279 Y HN 0.314 nan 8.280 nan 0.000 0.507 280 A N 0.170 123.140 122.820 0.251 0.000 1.902 280 A HA -0.095 4.224 4.320 -0.001 0.000 0.217 280 A C 2.519 180.190 177.584 0.145 0.000 1.181 280 A CA 2.100 54.211 52.037 0.123 0.000 0.623 280 A CB -1.400 17.639 19.000 0.064 0.000 0.818 280 A HN 0.532 nan 8.150 nan 0.000 0.443 281 A N -0.548 122.364 122.820 0.154 0.000 1.877 281 A HA -0.032 4.287 4.320 -0.001 0.000 0.216 281 A C 2.239 179.905 177.584 0.136 0.000 1.186 281 A CA 1.872 53.984 52.037 0.125 0.000 0.620 281 A CB -0.989 18.081 19.000 0.115 0.000 0.822 281 A HN 0.407 nan 8.150 nan 0.000 0.443 282 V N 0.652 120.671 119.914 0.174 0.000 2.343 282 V HA -0.249 3.871 4.120 -0.001 0.000 0.247 282 V C 2.464 178.671 176.094 0.189 0.000 1.051 282 V CA 1.734 64.136 62.300 0.169 0.000 1.036 282 V CB -0.677 31.247 31.823 0.170 0.000 0.654 282 V HN 0.508 nan 8.190 nan 0.000 0.451 283 I N 0.338 121.049 120.570 0.235 0.000 2.127 283 I HA -0.226 3.943 4.170 -0.001 0.000 0.241 283 I C 2.360 178.559 176.117 0.137 0.000 1.075 283 I CA 1.824 63.246 61.300 0.203 0.000 1.334 283 I CB -1.428 36.680 38.000 0.180 0.000 1.040 283 I HN 0.338 nan 8.210 nan 0.000 0.405 284 D N 0.542 121.009 120.400 0.111 0.000 2.116 284 D HA -0.239 4.400 4.640 -0.001 0.000 0.193 284 D C 2.106 178.456 176.300 0.083 0.000 0.998 284 D CA 1.409 55.459 54.000 0.082 0.000 0.836 284 D CB -0.254 40.588 40.800 0.068 0.000 0.951 284 D HN 0.469 nan 8.370 nan 0.000 0.449 285 E N 0.298 120.552 120.200 0.090 0.000 2.038 285 E HA -0.170 4.179 4.350 -0.001 0.000 0.195 285 E C 2.358 179.012 176.600 0.091 0.000 1.000 285 E CA 0.730 57.177 56.400 0.078 0.000 0.803 285 E CB -0.176 29.572 29.700 0.080 0.000 0.750 285 E HN 0.208 nan 8.360 nan 0.000 0.448 286 L N 1.026 122.331 121.223 0.137 0.000 2.012 286 L HA -0.235 4.104 4.340 -0.001 0.000 0.210 286 L C 2.358 179.358 176.870 0.216 0.000 1.073 286 L CA 1.427 56.395 54.840 0.212 0.000 0.748 286 L CB -0.502 41.685 42.059 0.214 0.000 0.891 286 L HN 0.194 nan 8.230 nan 0.000 0.431 287 D N -0.169 120.315 120.400 0.140 0.000 2.117 287 D HA -0.176 4.463 4.640 -0.001 0.000 0.197 287 D C 2.126 178.483 176.300 0.094 0.000 0.987 287 D CA 1.170 55.236 54.000 0.111 0.000 0.829 287 D CB -0.032 40.814 40.800 0.076 0.000 0.961 287 D HN 0.434 nan 8.370 nan 0.000 0.460 288 E N 0.298 120.539 120.200 0.069 0.000 2.028 288 E HA -0.088 4.261 4.350 -0.001 0.000 0.191 288 E C 2.481 179.087 176.600 0.011 0.000 0.988 288 E CA 0.341 56.766 56.400 0.041 0.000 0.799 288 E CB -0.122 29.598 29.700 0.034 0.000 0.755 288 E HN 0.201 nan 8.360 nan 0.000 0.447 289 L N 0.046 121.243 121.223 -0.043 0.000 1.990 289 L HA -0.240 4.100 4.340 -0.001 0.000 0.213 289 L C 2.254 178.896 176.870 -0.380 0.000 1.072 289 L CA 1.429 56.134 54.840 -0.225 0.000 0.755 289 L CB -0.458 41.362 42.059 -0.397 0.000 0.889 289 L HN 0.217 nan 8.230 nan 0.000 0.432 290 Y N -0.292 119.867 120.300 -0.234 0.000 2.632 290 Y HA -0.045 4.504 4.550 -0.002 0.000 0.301 290 Y C 2.244 178.144 175.900 -0.000 0.000 1.172 290 Y CA 0.575 58.601 58.100 -0.124 0.000 1.328 290 Y CB -0.537 37.882 38.460 -0.068 0.000 1.016 290 Y HN 0.123 nan 8.280 nan 0.000 0.529 291 G N -0.105 108.750 108.800 0.092 0.000 2.679 291 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.212 291 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.212 291 G C 1.112 176.051 174.900 0.065 0.000 1.137 291 G CA 0.887 46.032 45.100 0.076 0.000 0.787 291 G HN 0.479 nan 8.290 nan 0.000 0.534 292 D N -0.555 119.891 120.400 0.076 0.000 2.340 292 D HA 0.148 4.788 4.640 -0.001 0.000 0.220 292 D C 1.753 178.074 176.300 0.034 0.000 1.039 292 D CA 0.536 54.570 54.000 0.056 0.000 0.866 292 D CB -0.572 40.273 40.800 0.074 0.000 0.913 292 D HN 0.369 nan 8.370 nan 0.000 0.523 293 G N 0.326 109.175 108.800 0.083 0.000 2.162 293 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.260 293 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.260 293 G C 0.229 175.155 174.900 0.042 0.000 0.976 293 G CA -0.047 45.092 45.100 0.065 0.000 0.655 293 G HN 0.333 nan 8.290 nan 0.000 0.533 294 R N 0.815 121.340 120.500 0.043 0.000 2.528 294 R HA 0.619 4.958 4.340 -0.001 0.000 0.271 294 R C 1.145 177.567 176.300 0.203 0.000 1.056 294 R CA 0.183 56.224 56.100 -0.099 0.000 1.117 294 R CB 0.926 30.829 30.300 -0.661 0.000 1.085 294 R HN 0.609 nan 8.270 nan 0.000 0.530 295 S N -0.591 115.208 115.700 0.166 0.000 2.634 295 S HA 0.082 4.551 4.470 -0.001 0.000 0.261 295 S C 1.461 176.338 174.600 0.463 0.000 1.271 295 S CA -0.804 57.571 58.200 0.291 0.000 0.985 295 S CB 0.596 63.894 63.200 0.163 0.000 0.968 295 S HN 0.249 nan 8.310 nan 0.000 0.568 296 V N 1.727 121.902 119.914 0.434 0.000 2.407 296 V HA -0.159 3.960 4.120 -0.001 0.000 0.248 296 V C 2.959 179.213 176.094 0.268 0.000 1.055 296 V CA 2.177 64.740 62.300 0.439 0.000 1.049 296 V CB -1.516 30.454 31.823 0.244 0.000 0.662 296 V HN 1.065 nan 8.190 nan 0.000 0.455 297 S N -0.267 115.546 115.700 0.188 0.000 2.442 297 S HA -0.219 4.250 4.470 -0.001 0.000 0.236 297 S C 1.835 176.504 174.600 0.114 0.000 1.007 297 S CA 1.702 59.973 58.200 0.118 0.000 0.965 297 S CB -0.612 62.642 63.200 0.089 0.000 0.773 297 S HN 0.608 nan 8.310 nan 0.000 0.504 298 F N 2.243 122.177 119.950 -0.028 0.000 2.188 298 F HA 0.174 4.701 4.527 -0.001 0.000 0.289 298 F C 2.579 178.262 175.800 -0.196 0.000 1.082 298 F CA 1.177 59.087 58.000 -0.151 0.000 1.282 298 F CB -0.286 38.554 39.000 -0.266 0.000 1.060 298 F HN 0.156 nan 8.300 nan 0.000 0.493 299 H N -0.050 119.046 119.070 0.044 0.000 2.462 299 H HA 0.142 4.697 4.556 -0.002 0.000 0.292 299 H C 2.197 177.472 175.328 -0.088 0.000 1.049 299 H CA 1.013 56.982 56.048 -0.132 0.000 1.334 299 H CB -0.468 29.132 29.762 -0.270 0.000 1.404 299 H HN 0.400 nan 8.280 nan 0.000 0.544 300 A N 0.549 123.429 122.820 0.100 0.000 2.168 300 A HA -0.024 4.295 4.320 -0.001 0.000 0.215 300 A C 1.827 179.392 177.584 -0.031 0.000 1.152 300 A CA 0.671 52.745 52.037 0.062 0.000 0.716 300 A CB -0.162 18.880 19.000 0.070 0.000 0.794 300 A HN 0.146 nan 8.150 nan 0.000 0.465 301 L N -1.133 120.028 121.223 -0.104 0.000 2.640 301 L HA 0.312 4.651 4.340 -0.001 0.000 0.230 301 L C 0.969 177.730 176.870 -0.183 0.000 1.123 301 L CA 0.604 55.361 54.840 -0.138 0.000 0.900 301 L CB -0.144 41.821 42.059 -0.156 0.000 1.146 301 L HN 0.235 nan 8.230 nan 0.000 0.484 302 R N -1.450 118.929 120.500 -0.202 0.000 2.930 302 R HA 0.447 4.787 4.340 -0.001 0.000 0.257 302 R C -0.376 175.872 176.300 -0.087 0.000 1.107 302 R CA -1.058 54.925 56.100 -0.195 0.000 0.999 302 R CB 0.780 30.866 30.300 -0.357 0.000 1.209 302 R HN -0.101 nan 8.270 nan 0.000 0.486 303 Q N 1.286 121.047 119.800 -0.064 0.000 2.286 303 Q HA 0.070 4.409 4.340 -0.001 0.000 0.290 303 Q C -0.275 175.726 176.000 0.001 0.000 1.049 303 Q CA 1.066 56.853 55.803 -0.026 0.000 0.923 303 Q CB 0.376 29.101 28.738 -0.022 0.000 1.183 303 Q HN 0.451 nan 8.270 nan 0.000 0.383 304 I N 4.951 125.526 120.570 0.009 0.000 2.867 304 I HA 0.103 4.272 4.170 -0.001 0.000 0.282 304 I C -1.895 174.236 176.117 0.023 0.000 1.437 304 I CA -1.671 59.645 61.300 0.027 0.000 0.918 304 I CB 1.493 39.525 38.000 0.054 0.000 1.612 304 I HN 0.287 nan 8.210 nan 0.000 0.592 305 P HA -0.269 nan 4.420 nan 0.000 0.214 305 P C 1.477 178.789 177.300 0.021 0.000 1.164 305 P CA 1.734 64.842 63.100 0.013 0.000 0.942 305 P CB 0.153 31.861 31.700 0.013 0.000 0.791 306 Q N -1.182 118.638 119.800 0.034 0.000 2.061 306 Q HA -0.184 4.155 4.340 -0.001 0.000 0.204 306 Q C 2.242 178.266 176.000 0.041 0.000 0.984 306 Q CA 1.324 57.154 55.803 0.045 0.000 0.846 306 Q CB -1.541 27.236 28.738 0.066 0.000 0.902 306 Q HN 0.225 nan 8.270 nan 0.000 0.421 307 L N 1.519 122.766 121.223 0.039 0.000 2.017 307 L HA -0.168 4.172 4.340 -0.001 0.000 0.208 307 L C 2.044 178.908 176.870 -0.011 0.000 1.073 307 L CA 1.844 56.691 54.840 0.011 0.000 0.745 307 L CB -0.563 41.514 42.059 0.030 0.000 0.894 307 L HN 0.183 nan 8.230 nan 0.000 0.432 308 E N -0.497 119.702 120.200 -0.001 0.000 2.085 308 E HA -0.234 4.115 4.350 -0.001 0.000 0.194 308 E C 1.807 178.381 176.600 -0.043 0.000 0.994 308 E CA 1.381 57.770 56.400 -0.018 0.000 0.801 308 E CB -0.243 29.447 29.700 -0.018 0.000 0.743 308 E HN 0.578 nan 8.360 nan 0.000 0.453 309 N N 0.347 119.037 118.700 -0.018 0.000 2.270 309 N HA -0.090 4.649 4.740 -0.001 0.000 0.181 309 N C 1.883 177.392 175.510 -0.000 0.000 1.016 309 N CA 0.555 53.608 53.050 0.006 0.000 0.870 309 N CB -0.180 38.349 38.487 0.071 0.000 0.979 309 N HN 0.001 nan 8.380 nan 0.000 0.431 310 V N 1.414 121.336 119.914 0.014 0.000 2.427 310 V HA -0.153 3.966 4.120 -0.001 0.000 0.248 310 V C 2.302 178.437 176.094 0.068 0.000 1.051 310 V CA 0.942 63.293 62.300 0.085 0.000 1.048 310 V CB -0.431 31.469 31.823 0.128 0.000 0.666 310 V HN 0.192 nan 8.190 nan 0.000 0.456 311 L N 0.248 121.461 121.223 -0.016 0.000 2.017 311 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 311 L C 2.342 179.195 176.870 -0.027 0.000 1.073 311 L CA 1.990 56.811 54.840 -0.031 0.000 0.745 311 L CB -0.776 41.261 42.059 -0.038 0.000 0.894 311 L HN 0.187 nan 8.230 nan 0.000 0.432 312 K N -0.611 119.726 120.400 -0.105 0.000 2.057 312 K HA -0.232 4.087 4.320 -0.001 0.000 0.207 312 K C 2.100 178.639 176.600 -0.102 0.000 1.049 312 K CA 1.617 57.779 56.287 -0.208 0.000 0.931 312 K CB -0.122 31.838 32.500 -0.899 0.000 0.714 312 K HN 0.306 nan 8.250 nan 0.000 0.440 313 E N 0.365 120.567 120.200 0.003 0.000 2.107 313 E HA -0.099 4.250 4.350 -0.001 0.000 0.191 313 E C 1.699 178.368 176.600 0.115 0.000 0.982 313 E CA 1.519 57.998 56.400 0.133 0.000 0.809 313 E CB -0.113 29.446 29.700 -0.234 0.000 0.756 313 E HN 0.112 nan 8.360 nan 0.000 0.459 314 T N 0.708 115.379 114.554 0.195 0.000 2.746 314 T HA -0.108 4.241 4.350 -0.001 0.000 0.267 314 T C 1.745 176.475 174.700 0.050 0.000 1.039 314 T CA 1.262 63.512 62.100 0.250 0.000 1.142 314 T CB -0.208 68.796 68.868 0.227 0.000 0.866 314 T HN 0.132 nan 8.240 nan 0.000 0.444 315 L N 0.233 121.415 121.223 -0.069 0.000 2.156 315 L HA 0.019 4.358 4.340 -0.001 0.000 0.208 315 L C 2.825 179.473 176.870 -0.369 0.000 1.095 315 L CA 1.028 55.714 54.840 -0.257 0.000 0.770 315 L CB -0.390 41.425 42.059 -0.407 0.000 0.914 315 L HN 0.141 nan 8.230 nan 0.000 0.439 316 R N 0.532 120.863 120.500 -0.282 0.000 2.073 316 R HA -0.149 4.190 4.340 -0.001 0.000 0.234 316 R C 2.275 178.361 176.300 -0.356 0.000 1.134 316 R CA 1.443 57.324 56.100 -0.365 0.000 0.952 316 R CB -0.156 30.083 30.300 -0.103 0.000 0.850 316 R HN 0.291 nan 8.270 nan 0.000 0.433 317 L N -0.563 120.455 121.223 -0.341 0.000 2.156 317 L HA -0.078 4.261 4.340 -0.001 0.000 0.208 317 L C 0.709 177.073 176.870 -0.842 0.000 1.095 317 L CA 0.737 55.241 54.840 -0.559 0.000 0.770 317 L CB -0.045 41.638 42.059 -0.626 0.000 0.914 317 L HN 0.302 nan 8.230 nan 0.000 0.439 318 H N -0.457 118.413 119.070 -0.333 0.000 2.386 318 H HA 0.271 4.826 4.556 -0.001 0.000 0.232 318 H C -2.319 172.816 175.328 -0.321 0.000 1.416 318 H CA -2.069 53.695 56.048 -0.474 0.000 1.285 318 H CB -0.173 29.038 29.762 -0.919 0.000 1.625 318 H HN 0.067 nan 8.280 nan 0.000 0.521 319 P HA 0.041 nan 4.420 nan 0.000 0.266 319 P C -1.709 175.547 177.300 -0.074 0.000 1.215 319 P CA -0.972 62.010 63.100 -0.198 0.000 0.763 319 P CB 1.703 33.264 31.700 -0.231 0.000 0.806 320 P HA -0.102 nan 4.420 nan 0.000 0.218 320 P C 0.265 177.654 177.300 0.148 0.000 1.148 320 P CA 1.136 64.284 63.100 0.080 0.000 0.822 320 P CB 0.313 32.048 31.700 0.058 0.000 0.784 321 L N 1.018 122.304 121.223 0.106 0.000 2.276 321 L HA 0.268 4.607 4.340 -0.001 0.000 0.286 321 L C 1.696 178.626 176.870 0.100 0.000 1.024 321 L CA -0.328 54.606 54.840 0.156 0.000 0.826 321 L CB 0.895 43.062 42.059 0.181 0.000 1.211 321 L HN -0.120 nan 8.230 nan 0.000 0.422 322 I N 0.826 121.460 120.570 0.108 0.000 3.419 322 I HA 0.305 4.475 4.170 -0.001 0.000 0.286 322 I C 0.532 176.707 176.117 0.097 0.000 1.268 322 I CA 0.601 61.938 61.300 0.062 0.000 1.414 322 I CB 0.343 38.355 38.000 0.020 0.000 1.074 322 I HN 0.408 nan 8.210 nan 0.000 0.457 323 I N 1.579 122.256 120.570 0.178 0.000 2.692 323 I HA 0.429 4.598 4.170 -0.001 0.000 0.293 323 I C -1.728 174.566 176.117 0.294 0.000 1.200 323 I CA -0.813 60.619 61.300 0.220 0.000 1.036 323 I CB 2.376 40.569 38.000 0.322 0.000 1.258 323 I HN -0.031 nan 8.210 nan 0.000 0.421 324 L N 7.463 128.829 121.223 0.238 0.000 2.325 324 L HA 0.556 4.895 4.340 -0.001 0.000 0.281 324 L C -0.665 176.390 176.870 0.308 0.000 1.004 324 L CA -0.668 54.391 54.840 0.365 0.000 0.823 324 L CB 1.704 43.987 42.059 0.374 0.000 1.236 324 L HN 0.493 nan 8.230 nan 0.000 0.415 325 M N 3.623 123.395 119.600 0.285 0.000 2.472 325 M HA 0.615 5.095 4.480 -0.001 0.000 0.331 325 M C -0.375 175.862 176.300 -0.105 0.000 1.170 325 M CA -0.502 54.792 55.300 -0.009 0.000 1.009 325 M CB 1.998 34.444 32.600 -0.257 0.000 1.672 325 M HN 0.515 nan 8.290 nan 0.000 0.453 326 R N 0.824 121.287 120.500 -0.062 0.000 2.739 326 R HA 0.724 5.063 4.340 -0.001 0.000 0.271 326 R C -1.611 174.634 176.300 -0.092 0.000 1.010 326 R CA -0.820 55.204 56.100 -0.125 0.000 0.897 326 R CB 2.004 32.199 30.300 -0.176 0.000 1.236 326 R HN 0.499 nan 8.270 nan 0.000 0.466 327 V N 1.320 121.181 119.914 -0.088 0.000 2.409 327 V HA 0.463 4.582 4.120 -0.001 0.000 0.291 327 V C 0.273 176.370 176.094 0.005 0.000 1.020 327 V CA -1.069 61.209 62.300 -0.036 0.000 0.848 327 V CB 1.499 33.301 31.823 -0.035 0.000 0.990 327 V HN 0.890 nan 8.190 nan 0.000 0.430 328 A N 4.992 127.851 122.820 0.064 0.000 2.488 328 A HA 0.392 4.711 4.320 -0.001 0.000 0.249 328 A C 0.922 178.618 177.584 0.186 0.000 1.083 328 A CA -0.042 52.106 52.037 0.185 0.000 0.768 328 A CB 0.160 19.321 19.000 0.270 0.000 1.017 328 A HN 0.741 nan 8.150 nan 0.000 0.496 329 K N 1.650 122.204 120.400 0.256 0.000 2.373 329 K HA 0.275 4.594 4.320 -0.001 0.000 0.202 329 K C 0.650 177.332 176.600 0.137 0.000 1.025 329 K CA 0.835 57.221 56.287 0.164 0.000 1.115 329 K CB 0.540 33.118 32.500 0.129 0.000 0.858 329 K HN 0.910 nan 8.250 nan 0.000 0.525 330 G N 0.104 108.978 108.800 0.123 0.000 2.554 330 G HA2 0.271 4.231 3.960 -0.001 0.000 0.306 330 G HA3 0.271 4.231 3.960 -0.001 0.000 0.306 330 G C -1.651 172.849 174.900 -0.666 0.000 1.320 330 G CA -0.708 44.222 45.100 -0.283 0.000 0.800 330 G HN -0.041 nan 8.290 nan 0.000 0.481 331 E N -0.276 119.457 120.200 -0.778 0.000 2.197 331 E HA 0.582 4.931 4.350 -0.001 0.000 0.281 331 E C -1.289 174.721 176.600 -0.984 0.000 0.995 331 E CA -0.112 55.910 56.400 -0.630 0.000 0.808 331 E CB 1.611 31.141 29.700 -0.283 0.000 1.093 331 E HN 0.268 nan 8.360 nan 0.000 0.394 332 F N 0.478 120.385 119.950 -0.071 0.000 2.613 332 F HA 0.353 4.879 4.527 -0.001 0.000 0.314 332 F C 0.036 175.709 175.800 -0.212 0.000 1.075 332 F CA -1.015 56.926 58.000 -0.099 0.000 0.945 332 F CB 1.805 40.798 39.000 -0.012 0.000 1.310 332 F HN 0.294 nan 8.300 nan 0.000 0.467 333 E N 1.137 121.296 120.200 -0.068 0.000 2.199 333 E HA 0.678 5.027 4.350 -0.001 0.000 0.265 333 E C -1.921 174.533 176.600 -0.244 0.000 0.882 333 E CA -0.617 55.700 56.400 -0.139 0.000 0.759 333 E CB 2.041 31.685 29.700 -0.093 0.000 1.148 333 E HN 0.478 nan 8.360 nan 0.000 0.412 334 V N 5.554 125.337 119.914 -0.218 0.000 2.380 334 V HA 0.170 4.289 4.120 -0.001 0.000 0.286 334 V C -0.192 175.892 176.094 -0.016 0.000 1.015 334 V CA -0.484 61.699 62.300 -0.196 0.000 0.834 334 V CB 1.142 32.781 31.823 -0.307 0.000 1.009 334 V HN 0.941 nan 8.190 nan 0.000 0.428 335 Q N 3.252 123.060 119.800 0.013 0.000 2.487 335 Q HA -0.254 4.085 4.340 -0.001 0.000 0.279 335 Q C 1.275 177.136 176.000 -0.233 0.000 1.228 335 Q CA 0.931 56.702 55.803 -0.054 0.000 0.873 335 Q CB -1.268 27.493 28.738 0.038 0.000 1.260 335 Q HN 1.624 nan 8.270 nan 0.000 0.471 336 G N -0.885 107.789 108.800 -0.211 0.000 2.179 336 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.260 336 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.260 336 G C -0.191 174.501 174.900 -0.348 0.000 0.977 336 G CA 0.429 45.358 45.100 -0.284 0.000 0.641 336 G HN 0.539 nan 8.290 nan 0.000 0.533 337 H N 0.092 119.125 119.070 -0.063 0.000 2.467 337 H HA 0.516 5.071 4.556 -0.001 0.000 0.326 337 H C 0.500 175.760 175.328 -0.112 0.000 1.094 337 H CA -0.447 55.559 56.048 -0.069 0.000 1.253 337 H CB 1.289 31.017 29.762 -0.056 0.000 1.439 337 H HN 0.383 nan 8.280 nan 0.000 0.479 338 R N 3.731 124.219 120.500 -0.021 0.000 2.265 338 R HA 0.373 4.712 4.340 -0.001 0.000 0.319 338 R C -0.538 175.566 176.300 -0.326 0.000 1.006 338 R CA -0.520 55.470 56.100 -0.184 0.000 0.880 338 R CB 0.430 30.592 30.300 -0.230 0.000 1.077 338 R HN 0.532 nan 8.270 nan 0.000 0.454 339 I N 4.199 124.617 120.570 -0.253 0.000 2.385 339 I HA 0.240 4.409 4.170 -0.001 0.000 0.294 339 I C -0.237 175.711 176.117 -0.282 0.000 0.988 339 I CA -0.679 60.529 61.300 -0.155 0.000 1.265 339 I CB 1.410 39.487 38.000 0.128 0.000 1.388 339 I HN 0.698 nan 8.210 nan 0.000 0.480 340 H N 3.352 122.450 119.070 0.047 0.000 2.616 340 H HA 0.251 4.806 4.556 -0.001 0.000 0.353 340 H C -0.174 175.170 175.328 0.027 0.000 1.170 340 H CA -0.821 55.228 56.048 0.002 0.000 1.212 340 H CB 1.143 30.899 29.762 -0.011 0.000 1.653 340 H HN 0.432 nan 8.280 nan 0.000 0.537 341 E N 1.137 121.413 120.200 0.127 0.000 2.452 341 E HA -0.002 4.347 4.350 -0.001 0.000 0.261 341 E C 0.841 177.490 176.600 0.082 0.000 0.987 341 E CA 1.235 57.687 56.400 0.087 0.000 0.926 341 E CB 0.415 30.137 29.700 0.037 0.000 0.934 341 E HN 0.980 nan 8.360 nan 0.000 0.452 342 G N 4.479 113.320 108.800 0.068 0.000 2.217 342 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.246 342 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.246 342 G C 0.084 175.007 174.900 0.037 0.000 0.990 342 G CA 0.239 45.364 45.100 0.042 0.000 0.627 342 G HN 0.609 nan 8.290 nan 0.000 0.522 343 D N 0.651 121.088 120.400 0.062 0.000 2.389 343 D HA 0.419 5.058 4.640 -0.001 0.000 0.247 343 D C 0.923 177.225 176.300 0.004 0.000 1.128 343 D CA 0.008 54.030 54.000 0.036 0.000 0.884 343 D CB 0.872 41.713 40.800 0.069 0.000 1.194 343 D HN 0.275 nan 8.370 nan 0.000 0.441 344 L N 2.347 123.537 121.223 -0.056 0.000 2.331 344 L HA 0.268 4.607 4.340 -0.001 0.000 0.278 344 L C -0.292 176.530 176.870 -0.080 0.000 1.106 344 L CA -0.529 54.260 54.840 -0.085 0.000 0.824 344 L CB 1.213 43.174 42.059 -0.162 0.000 1.142 344 L HN 0.017 nan 8.230 nan 0.000 0.443 345 V N 3.027 122.929 119.914 -0.019 0.000 2.540 345 V HA 0.803 4.922 4.120 -0.001 0.000 0.302 345 V C -0.106 176.052 176.094 0.106 0.000 1.035 345 V CA -0.525 61.805 62.300 0.050 0.000 0.873 345 V CB 1.606 33.512 31.823 0.138 0.000 0.992 345 V HN 0.873 nan 8.190 nan 0.000 0.428 346 A N 3.371 126.181 122.820 -0.017 0.000 2.515 346 A HA 1.042 5.361 4.320 -0.001 0.000 0.296 346 A C -0.573 176.716 177.584 -0.492 0.000 1.094 346 A CA -0.263 51.682 52.037 -0.153 0.000 0.718 346 A CB 2.041 21.002 19.000 -0.065 0.000 1.307 346 A HN 1.485 nan 8.150 nan 0.000 0.408 347 A N -0.038 122.317 122.820 -0.775 0.000 2.413 347 A HA 0.867 5.186 4.320 -0.001 0.000 0.307 347 A C -0.346 177.086 177.584 -0.253 0.000 1.087 347 A CA -0.133 51.462 52.037 -0.738 0.000 0.750 347 A CB 1.564 19.696 19.000 -1.446 0.000 1.296 347 A HN 1.876 nan 8.150 nan 0.000 0.423 348 S N 1.508 117.149 115.700 -0.097 0.000 2.756 348 S HA 0.573 5.042 4.470 -0.001 0.000 0.303 348 S C -2.355 172.258 174.600 0.022 0.000 1.135 348 S CA -1.288 56.912 58.200 0.000 0.000 1.066 348 S CB 1.357 64.564 63.200 0.011 0.000 1.008 348 S HN 0.314 nan 8.310 nan 0.000 0.482 349 P HA -0.010 nan 4.420 nan 0.000 0.217 349 P C 1.528 178.779 177.300 -0.081 0.000 1.150 349 P CA 1.380 64.460 63.100 -0.034 0.000 0.832 349 P CB 0.113 31.770 31.700 -0.071 0.000 0.787 350 A N -0.260 122.520 122.820 -0.067 0.000 1.892 350 A HA -0.222 4.097 4.320 -0.001 0.000 0.218 350 A C 2.076 179.620 177.584 -0.065 0.000 1.188 350 A CA 1.846 53.829 52.037 -0.089 0.000 0.631 350 A CB -1.552 17.396 19.000 -0.086 0.000 0.822 350 A HN 0.044 nan 8.150 nan 0.000 0.447 351 I N -0.508 120.044 120.570 -0.029 0.000 2.235 351 I HA -0.090 4.079 4.170 -0.001 0.000 0.241 351 I C 2.614 178.753 176.117 0.038 0.000 1.085 351 I CA 1.571 62.872 61.300 0.002 0.000 1.378 351 I CB -1.668 36.337 38.000 0.008 0.000 1.076 351 I HN 0.212 nan 8.210 nan 0.000 0.415 352 S N 1.581 117.316 115.700 0.058 0.000 2.382 352 S HA -0.148 4.321 4.470 -0.001 0.000 0.228 352 S C 1.607 176.320 174.600 0.187 0.000 1.027 352 S CA 1.194 59.477 58.200 0.138 0.000 0.991 352 S CB -0.357 62.944 63.200 0.169 0.000 0.823 352 S HN 0.442 nan 8.310 nan 0.000 0.469 353 N N 1.104 119.805 118.700 0.001 0.000 2.519 353 N HA -0.014 4.725 4.740 -0.001 0.000 0.186 353 N C 0.924 176.290 175.510 -0.241 0.000 1.062 353 N CA 0.638 53.544 53.050 -0.239 0.000 0.910 353 N CB -0.051 38.205 38.487 -0.385 0.000 0.958 353 N HN 0.405 nan 8.380 nan 0.000 0.445 354 R N -0.170 120.333 120.500 0.005 0.000 2.577 354 R HA 0.309 4.649 4.340 -0.001 0.000 0.344 354 R C -0.163 176.208 176.300 0.118 0.000 1.037 354 R CA -0.293 55.821 56.100 0.023 0.000 1.102 354 R CB 0.646 30.929 30.300 -0.028 0.000 1.313 354 R HN 0.127 nan 8.270 nan 0.000 0.561 355 I N 4.718 125.446 120.570 0.264 0.000 2.664 355 I HA -0.038 4.131 4.170 -0.001 0.000 0.284 355 I C -0.957 175.234 176.117 0.122 0.000 1.154 355 I CA -1.117 60.282 61.300 0.165 0.000 1.402 355 I CB 0.841 38.934 38.000 0.156 0.000 1.395 355 I HN -0.120 nan 8.210 nan 0.000 0.545 356 P HA -0.221 nan 4.420 nan 0.000 0.218 356 P C 1.183 178.471 177.300 -0.021 0.000 1.148 356 P CA 1.316 64.413 63.100 -0.004 0.000 0.822 356 P CB 0.366 32.053 31.700 -0.021 0.000 0.784 357 E N 0.155 120.336 120.200 -0.033 0.000 2.107 357 E HA -0.133 4.216 4.350 -0.001 0.000 0.191 357 E C 1.523 178.040 176.600 -0.138 0.000 0.982 357 E CA 1.276 57.639 56.400 -0.062 0.000 0.809 357 E CB -0.568 29.108 29.700 -0.041 0.000 0.756 357 E HN 0.115 nan 8.360 nan 0.000 0.459 358 D N -1.155 119.103 120.400 -0.237 0.000 2.216 358 D HA -0.008 4.632 4.640 -0.001 0.000 0.208 358 D C -0.327 175.498 176.300 -0.792 0.000 0.960 358 D CA 0.668 54.323 54.000 -0.574 0.000 0.861 358 D CB 0.161 40.458 40.800 -0.839 0.000 0.985 358 D HN 0.119 nan 8.370 nan 0.000 0.493 359 F N 0.621 120.563 119.950 -0.014 0.000 2.552 359 F HA 0.360 4.886 4.527 -0.001 0.000 0.369 359 F C -2.327 173.431 175.800 -0.070 0.000 1.112 359 F CA -2.802 55.174 58.000 -0.040 0.000 1.129 359 F CB 1.480 40.472 39.000 -0.012 0.000 1.360 359 F HN -0.376 nan 8.300 nan 0.000 0.473 360 P HA -0.036 nan 4.420 nan 0.000 0.260 360 P C -0.344 176.957 177.300 0.002 0.000 1.172 360 P CA 0.690 63.789 63.100 -0.002 0.000 0.760 360 P CB 0.323 32.007 31.700 -0.026 0.000 0.773 361 D N 3.209 123.602 120.400 -0.012 0.000 2.812 361 D HA -0.143 4.496 4.640 -0.001 0.000 0.237 361 D C -1.214 175.063 176.300 -0.038 0.000 1.162 361 D CA 0.247 54.238 54.000 -0.016 0.000 0.740 361 D CB -0.838 39.966 40.800 0.007 0.000 1.000 361 D HN 0.383 nan 8.370 nan 0.000 0.416 362 P HA -0.183 nan 4.420 nan 0.000 0.221 362 P C 0.977 178.172 177.300 -0.174 0.000 1.145 362 P CA 1.253 64.263 63.100 -0.149 0.000 0.795 362 P CB 0.157 31.733 31.700 -0.206 0.000 0.775 363 H N -1.117 117.966 119.070 0.022 0.000 2.539 363 H HA 0.198 4.753 4.556 -0.001 0.000 0.269 363 H C 0.245 175.601 175.328 0.046 0.000 0.980 363 H CA -0.016 56.041 56.048 0.015 0.000 1.152 363 H CB -0.064 29.711 29.762 0.023 0.000 1.407 363 H HN 0.233 nan 8.280 nan 0.000 0.564 364 D N 0.526 121.005 120.400 0.131 0.000 2.175 364 D HA 0.036 4.676 4.640 -0.001 0.000 0.248 364 D C -0.312 176.054 176.300 0.111 0.000 1.047 364 D CA -0.537 53.545 54.000 0.137 0.000 0.883 364 D CB 1.436 42.292 40.800 0.095 0.000 1.180 364 D HN 0.004 nan 8.370 nan 0.000 0.438 365 F N 2.402 122.333 119.950 -0.033 0.000 2.439 365 F HA 0.228 4.754 4.527 -0.002 0.000 0.356 365 F C -0.503 175.194 175.800 -0.170 0.000 1.161 365 F CA -0.325 57.579 58.000 -0.159 0.000 1.151 365 F CB 0.233 38.966 39.000 -0.446 0.000 1.222 365 F HN -0.054 nan 8.300 nan 0.000 0.558 366 V N 9.399 129.029 119.914 -0.472 0.000 2.380 366 V HA 0.194 4.313 4.120 -0.001 0.000 0.272 366 V C -1.923 173.895 176.094 -0.460 0.000 1.011 366 V CA -1.116 60.955 62.300 -0.382 0.000 0.826 366 V CB 1.213 32.909 31.823 -0.211 0.000 1.040 366 V HN 0.543 nan 8.190 nan 0.000 0.441 367 P HA -0.104 nan 4.420 nan 0.000 0.220 367 P C 1.650 178.853 177.300 -0.162 0.000 1.148 367 P CA 1.373 64.315 63.100 -0.264 0.000 0.803 367 P CB 0.368 31.936 31.700 -0.220 0.000 0.782 368 A N 0.049 122.756 122.820 -0.189 0.000 2.076 368 A HA -0.221 4.098 4.320 -0.001 0.000 0.220 368 A C 2.127 179.569 177.584 -0.237 0.000 1.160 368 A CA 1.218 53.164 52.037 -0.152 0.000 0.653 368 A CB -1.033 17.899 19.000 -0.113 0.000 0.801 368 A HN 0.119 nan 8.150 nan 0.000 0.455 369 R N -1.788 118.458 120.500 -0.424 0.000 2.159 369 R HA -0.179 4.160 4.340 -0.001 0.000 0.237 369 R C 0.923 176.826 176.300 -0.662 0.000 1.131 369 R CA 1.715 57.452 56.100 -0.604 0.000 0.982 369 R CB -0.351 29.366 30.300 -0.971 0.000 0.868 369 R HN 0.730 nan 8.270 nan 0.000 0.453 370 Y N 0.269 120.475 120.300 -0.157 0.000 2.457 370 Y HA 0.202 4.751 4.550 -0.002 0.000 0.263 370 Y C 0.357 176.174 175.900 -0.139 0.000 1.164 370 Y CA -0.503 57.486 58.100 -0.184 0.000 1.274 370 Y CB -0.015 38.317 38.460 -0.214 0.000 1.097 370 Y HN -0.042 nan 8.280 nan 0.000 0.523 371 E N 1.040 121.218 120.200 -0.037 0.000 2.404 371 E HA -0.095 4.254 4.350 -0.001 0.000 0.261 371 E C 1.138 177.713 176.600 -0.043 0.000 1.074 371 E CA -0.024 56.356 56.400 -0.032 0.000 0.917 371 E CB 0.536 30.211 29.700 -0.042 0.000 0.965 371 E HN 0.300 nan 8.360 nan 0.000 0.433 372 Q N 2.411 122.190 119.800 -0.034 0.000 2.207 372 Q HA -0.234 4.105 4.340 -0.001 0.000 0.215 372 Q C -0.842 175.132 176.000 -0.044 0.000 1.006 372 Q CA 2.284 58.065 55.803 -0.037 0.000 0.903 372 Q CB -0.624 28.097 28.738 -0.029 0.000 0.947 372 Q HN 0.404 nan 8.270 nan 0.000 0.414 373 P HA -0.096 nan 4.420 nan 0.000 0.217 373 P C 0.642 177.905 177.300 -0.062 0.000 1.151 373 P CA 1.360 64.431 63.100 -0.048 0.000 0.828 373 P CB -0.003 31.671 31.700 -0.045 0.000 0.788 374 R N -1.037 119.415 120.500 -0.081 0.000 2.087 374 R HA 0.145 4.484 4.340 -0.001 0.000 0.216 374 R C 0.624 176.857 176.300 -0.111 0.000 1.114 374 R CA 0.153 56.190 56.100 -0.104 0.000 1.002 374 R CB -0.530 29.686 30.300 -0.141 0.000 0.903 374 R HN 0.082 nan 8.270 nan 0.000 0.445 375 Q N 0.940 120.674 119.800 -0.110 0.000 2.406 375 Q HA -0.238 4.101 4.340 -0.001 0.000 0.339 375 Q C 0.004 175.937 176.000 -0.111 0.000 1.337 375 Q CA 0.513 56.260 55.803 -0.093 0.000 0.985 375 Q CB -0.990 27.699 28.738 -0.081 0.000 1.216 375 Q HN 0.492 nan 8.270 nan 0.000 0.415 376 E N 0.517 120.624 120.200 -0.153 0.000 2.333 376 E HA -0.200 4.149 4.350 -0.001 0.000 0.198 376 E C 1.468 178.053 176.600 -0.026 0.000 1.007 376 E CA 1.143 57.493 56.400 -0.083 0.000 0.845 376 E CB 0.065 29.734 29.700 -0.052 0.000 0.766 376 E HN 0.637 nan 8.360 nan 0.000 0.507 377 D N 1.004 121.273 120.400 -0.218 0.000 2.123 377 D HA -0.166 4.473 4.640 -0.001 0.000 0.200 377 D C 1.996 178.129 176.300 -0.278 0.000 0.976 377 D CA 0.814 54.384 54.000 -0.716 0.000 0.831 377 D CB -0.497 39.329 40.800 -1.624 0.000 0.974 377 D HN 0.247 nan 8.370 nan 0.000 0.469 378 L N -0.416 120.681 121.223 -0.209 0.000 2.179 378 L HA 0.021 4.360 4.340 -0.001 0.000 0.208 378 L C 2.557 179.365 176.870 -0.103 0.000 1.096 378 L CA 0.231 54.989 54.840 -0.137 0.000 0.779 378 L CB -0.318 41.667 42.059 -0.124 0.000 0.922 378 L HN 0.030 nan 8.230 nan 0.000 0.443 379 L N -0.141 121.031 121.223 -0.086 0.000 2.156 379 L HA -0.011 4.328 4.340 -0.001 0.000 0.208 379 L C 1.061 177.894 176.870 -0.063 0.000 1.095 379 L CA 1.598 56.393 54.840 -0.074 0.000 0.770 379 L CB -0.303 41.708 42.059 -0.080 0.000 0.914 379 L HN 0.229 nan 8.230 nan 0.000 0.439 380 N N 0.766 119.456 118.700 -0.018 0.000 3.301 380 N HA 0.093 4.832 4.740 -0.001 0.000 0.289 380 N C 0.784 176.334 175.510 0.067 0.000 1.343 380 N CA -0.054 53.017 53.050 0.034 0.000 1.136 380 N CB 0.384 38.902 38.487 0.051 0.000 1.402 380 N HN 0.482 nan 8.380 nan 0.000 0.516 381 R N -0.568 119.840 120.500 -0.153 0.000 2.159 381 R HA -0.112 4.227 4.340 -0.001 0.000 0.237 381 R C 0.481 176.492 176.300 -0.481 0.000 1.131 381 R CA 1.160 57.007 56.100 -0.422 0.000 0.982 381 R CB -0.238 29.598 30.300 -0.773 0.000 0.868 381 R HN 0.398 nan 8.270 nan 0.000 0.453 382 W N 0.905 122.303 121.300 0.164 0.000 3.127 382 W HA 0.162 4.821 4.660 -0.001 0.000 0.344 382 W C 1.265 177.931 176.519 0.246 0.000 1.151 382 W CA 0.312 57.776 57.345 0.199 0.000 1.765 382 W CB 0.732 30.324 29.460 0.219 0.000 1.085 382 W HN 0.172 nan 8.180 nan 0.000 0.596 383 T N -5.391 109.412 114.554 0.415 0.000 2.959 383 T HA 0.027 4.376 4.350 -0.001 0.000 0.254 383 T C -0.004 175.000 174.700 0.506 0.000 1.003 383 T CA -0.277 62.081 62.100 0.430 0.000 0.950 383 T CB -0.314 68.781 68.868 0.377 0.000 1.090 383 T HN 0.017 nan 8.240 nan 0.000 0.503 384 W N 4.166 125.679 121.300 0.356 0.000 2.318 384 W HA 0.560 5.219 4.660 -0.002 0.000 0.362 384 W C -0.024 176.530 176.519 0.057 0.000 0.978 384 W CA -1.865 55.612 57.345 0.221 0.000 1.509 384 W CB 0.173 29.792 29.460 0.264 0.000 1.437 384 W HN 0.357 nan 8.180 nan 0.000 0.361 385 I N 5.155 125.570 120.570 -0.258 0.000 3.283 385 I HA 0.344 4.513 4.170 -0.001 0.000 0.342 385 I C -1.513 174.369 176.117 -0.392 0.000 1.510 385 I CA -1.719 59.427 61.300 -0.256 0.000 1.006 385 I CB 0.627 38.589 38.000 -0.063 0.000 1.596 385 I HN 0.021 nan 8.210 nan 0.000 0.509 386 P HA -0.098 nan 4.420 nan 0.000 0.220 386 P C 0.869 177.853 177.300 -0.526 0.000 1.148 386 P CA 1.396 64.067 63.100 -0.715 0.000 0.803 386 P CB 0.010 31.064 31.700 -1.076 0.000 0.782 387 F N -0.301 119.498 119.950 -0.253 0.000 2.641 387 F HA 0.416 4.942 4.527 -0.002 0.000 0.302 387 F C 1.817 177.578 175.800 -0.065 0.000 1.098 387 F CA 0.454 58.390 58.000 -0.107 0.000 1.318 387 F CB -0.401 38.560 39.000 -0.065 0.000 1.035 387 F HN 0.057 nan 8.300 nan 0.000 0.551 388 G N 0.904 109.724 108.800 0.033 0.000 2.593 388 G HA2 0.224 4.183 3.960 -0.001 0.000 0.237 388 G HA3 0.224 4.183 3.960 -0.001 0.000 0.237 388 G C -0.514 174.187 174.900 -0.332 0.000 1.312 388 G CA -0.323 44.745 45.100 -0.054 0.000 0.896 388 G HN 0.977 nan 8.290 nan 0.000 0.574 389 A N -2.476 120.045 122.820 -0.498 0.000 2.540 389 A HA 1.128 5.447 4.320 -0.001 0.000 0.291 389 A C 1.214 178.833 177.584 0.059 0.000 1.083 389 A CA 1.318 53.161 52.037 -0.323 0.000 0.650 389 A CB 0.562 19.256 19.000 -0.511 0.000 1.292 389 A HN 3.289 nan 8.150 nan 0.000 0.435 390 G N 0.430 109.357 108.800 0.211 0.000 2.539 390 G HA2 -0.179 3.781 3.960 -0.001 0.000 0.256 390 G HA3 -0.179 3.781 3.960 -0.001 0.000 0.256 390 G C 0.826 175.813 174.900 0.145 0.000 1.233 390 G CA 1.519 46.797 45.100 0.297 0.000 0.936 390 G HN 2.136 nan 8.290 nan 0.000 0.571 391 R N -1.024 119.528 120.500 0.086 0.000 2.115 391 R HA 0.033 4.372 4.340 -0.001 0.000 0.230 391 R C 1.736 177.974 176.300 -0.104 0.000 1.111 391 R CA 1.943 58.011 56.100 -0.054 0.000 0.976 391 R CB -0.335 29.865 30.300 -0.166 0.000 0.870 391 R HN 0.613 nan 8.270 nan 0.000 0.445 392 H N 0.829 119.966 119.070 0.110 0.000 2.538 392 H HA 0.178 4.734 4.556 -0.001 0.000 0.286 392 H C 0.005 175.413 175.328 0.133 0.000 1.035 392 H CA -0.282 55.838 56.048 0.120 0.000 1.169 392 H CB -0.083 29.769 29.762 0.149 0.000 1.417 392 H HN 0.166 nan 8.280 nan 0.000 0.567 393 R N 0.714 121.318 120.500 0.172 0.000 2.640 393 R HA -0.038 4.301 4.340 -0.001 0.000 0.270 393 R C 0.016 176.374 176.300 0.097 0.000 1.024 393 R CA -0.063 56.107 56.100 0.116 0.000 1.085 393 R CB 0.307 30.634 30.300 0.045 0.000 0.963 393 R HN 0.251 nan 8.270 nan 0.000 0.426 394 C N 6.245 125.610 119.300 0.108 0.000 2.409 394 C HA -0.019 4.440 4.460 -0.001 0.000 0.398 394 C C 2.173 177.140 174.990 -0.039 0.000 1.507 394 C CA -0.012 59.046 59.018 0.066 0.000 1.460 394 C CB -1.265 26.564 27.740 0.149 0.000 2.472 394 C HN 0.749 nan 8.230 nan 0.000 0.614 395 V N 4.505 124.394 119.914 -0.041 0.000 2.970 395 V HA 0.169 4.288 4.120 -0.001 0.000 0.260 395 V C 1.827 177.868 176.094 -0.088 0.000 1.100 395 V CA 1.974 64.235 62.300 -0.064 0.000 1.122 395 V CB -0.972 30.818 31.823 -0.056 0.000 0.721 395 V HN 0.984 nan 8.190 nan 0.000 0.483 396 G N -0.940 107.799 108.800 -0.101 0.000 3.189 396 G HA2 0.369 4.328 3.960 -0.001 0.000 0.225 396 G HA3 0.369 4.328 3.960 -0.001 0.000 0.225 396 G C 1.418 176.288 174.900 -0.050 0.000 1.159 396 G CA 0.553 45.613 45.100 -0.066 0.000 0.763 396 G HN 0.719 nan 8.290 nan 0.000 0.549 397 A N 1.561 124.237 122.820 -0.240 0.000 1.873 397 A HA 0.076 4.395 4.320 -0.001 0.000 0.218 397 A C 2.803 180.184 177.584 -0.338 0.000 1.193 397 A CA 2.423 54.084 52.037 -0.627 0.000 0.629 397 A CB -0.891 17.497 19.000 -1.020 0.000 0.826 397 A HN 0.797 nan 8.150 nan 0.000 0.447 398 A N -1.629 121.082 122.820 -0.182 0.000 1.940 398 A HA -0.082 4.237 4.320 -0.001 0.000 0.219 398 A C 2.109 179.701 177.584 0.014 0.000 1.176 398 A CA 1.707 53.697 52.037 -0.077 0.000 0.631 398 A CB -0.710 18.266 19.000 -0.040 0.000 0.814 398 A HN 0.733 nan 8.150 nan 0.000 0.446 399 F N 0.731 120.638 119.950 -0.072 0.000 2.113 399 F HA -0.009 4.517 4.527 -0.001 0.000 0.297 399 F C 2.528 178.321 175.800 -0.011 0.000 1.103 399 F CA 1.326 59.309 58.000 -0.029 0.000 1.248 399 F CB -0.281 38.698 39.000 -0.035 0.000 0.999 399 F HN 0.248 nan 8.300 nan 0.000 0.475 400 A N 0.617 123.588 122.820 0.253 0.000 1.933 400 A HA -0.158 4.161 4.320 -0.001 0.000 0.218 400 A C 2.235 179.872 177.584 0.088 0.000 1.175 400 A CA 1.956 54.111 52.037 0.195 0.000 0.628 400 A CB -1.189 17.966 19.000 0.259 0.000 0.814 400 A HN 0.532 nan 8.150 nan 0.000 0.444 401 I N -0.805 119.801 120.570 0.060 0.000 2.286 401 I HA -0.229 3.940 4.170 -0.001 0.000 0.245 401 I C 2.717 178.829 176.117 -0.008 0.000 1.104 401 I CA 1.378 62.709 61.300 0.051 0.000 1.397 401 I CB -0.251 37.769 38.000 0.033 0.000 1.072 401 I HN 0.419 nan 8.210 nan 0.000 0.417 402 M N 0.732 120.285 119.600 -0.077 0.000 2.117 402 M HA -0.276 4.203 4.480 -0.001 0.000 0.262 402 M C 2.274 178.495 176.300 -0.131 0.000 1.065 402 M CA 1.952 57.181 55.300 -0.117 0.000 1.114 402 M CB -0.724 31.759 32.600 -0.195 0.000 1.361 402 M HN 0.287 nan 8.290 nan 0.000 0.408 403 Q N 0.024 119.692 119.800 -0.219 0.000 2.084 403 Q HA -0.173 4.167 4.340 -0.001 0.000 0.202 403 Q C 1.978 177.984 176.000 0.010 0.000 0.978 403 Q CA 1.743 57.448 55.803 -0.162 0.000 0.844 403 Q CB -0.051 28.580 28.738 -0.179 0.000 0.898 403 Q HN 0.512 nan 8.270 nan 0.000 0.426 404 I N 0.986 121.597 120.570 0.069 0.000 2.179 404 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 404 I C 2.125 178.397 176.117 0.260 0.000 1.088 404 I CA 1.561 62.983 61.300 0.203 0.000 1.357 404 I CB -0.873 37.198 38.000 0.117 0.000 1.051 404 I HN 0.274 nan 8.210 nan 0.000 0.409 405 K N 0.722 121.206 120.400 0.140 0.000 2.032 405 K HA -0.153 4.167 4.320 -0.001 0.000 0.209 405 K C 2.218 178.925 176.600 0.178 0.000 1.048 405 K CA 1.688 58.068 56.287 0.154 0.000 0.927 405 K CB -0.191 32.366 32.500 0.096 0.000 0.712 405 K HN 0.298 nan 8.250 nan 0.000 0.441 406 A N 1.454 124.342 122.820 0.113 0.000 1.873 406 A HA -0.136 4.183 4.320 -0.001 0.000 0.215 406 A C 2.139 179.770 177.584 0.077 0.000 1.186 406 A CA 1.234 53.328 52.037 0.096 0.000 0.616 406 A CB -0.593 18.426 19.000 0.032 0.000 0.823 406 A HN 0.164 nan 8.150 nan 0.000 0.442 407 I N -1.693 118.912 120.570 0.060 0.000 2.127 407 I HA -0.279 3.890 4.170 -0.001 0.000 0.241 407 I C 2.242 178.285 176.117 -0.125 0.000 1.075 407 I CA 1.662 62.938 61.300 -0.039 0.000 1.334 407 I CB -0.417 37.533 38.000 -0.083 0.000 1.040 407 I HN 0.318 nan 8.210 nan 0.000 0.405 408 F N 0.327 120.321 119.950 0.074 0.000 2.325 408 F HA -0.102 4.425 4.527 -0.001 0.000 0.299 408 F C 2.717 178.568 175.800 0.086 0.000 1.090 408 F CA 0.825 58.873 58.000 0.080 0.000 1.392 408 F CB -0.586 38.439 39.000 0.042 0.000 1.053 408 F HN -0.075 nan 8.300 nan 0.000 0.521 409 S N -0.265 115.555 115.700 0.202 0.000 2.399 409 S HA -0.124 4.345 4.470 -0.001 0.000 0.231 409 S C 2.208 176.782 174.600 -0.044 0.000 1.022 409 S CA 1.064 59.321 58.200 0.095 0.000 0.983 409 S CB -0.306 62.984 63.200 0.149 0.000 0.803 409 S HN 0.127 nan 8.310 nan 0.000 0.480 410 V N 1.679 121.587 119.914 -0.011 0.000 2.283 410 V HA -0.038 4.081 4.120 -0.001 0.000 0.239 410 V C 2.162 178.282 176.094 0.043 0.000 1.035 410 V CA 1.229 63.510 62.300 -0.031 0.000 1.018 410 V CB -0.701 31.099 31.823 -0.039 0.000 0.658 410 V HN 0.384 nan 8.190 nan 0.000 0.459 411 L N -0.218 121.041 121.223 0.061 0.000 1.990 411 L HA -0.239 4.101 4.340 -0.001 0.000 0.213 411 L C 2.412 179.541 176.870 0.432 0.000 1.072 411 L CA 1.755 56.730 54.840 0.225 0.000 0.755 411 L CB -0.660 41.437 42.059 0.062 0.000 0.889 411 L HN 0.312 nan 8.230 nan 0.000 0.432 412 L N -0.912 120.532 121.223 0.368 0.000 2.275 412 L HA -0.135 4.204 4.340 -0.001 0.000 0.215 412 L C 2.564 179.602 176.870 0.279 0.000 1.119 412 L CA 0.891 55.990 54.840 0.431 0.000 0.790 412 L CB -0.436 41.868 42.059 0.408 0.000 0.919 412 L HN 0.250 nan 8.230 nan 0.000 0.443 413 R N -0.704 119.887 120.500 0.151 0.000 2.254 413 R HA -0.009 4.330 4.340 -0.001 0.000 0.195 413 R C 1.825 178.129 176.300 0.007 0.000 0.957 413 R CA 0.302 56.432 56.100 0.051 0.000 1.024 413 R CB 0.293 30.562 30.300 -0.052 0.000 0.952 413 R HN 0.285 nan 8.270 nan 0.000 0.484 414 E N -0.568 119.652 120.200 0.034 0.000 2.162 414 E HA 0.061 4.410 4.350 -0.001 0.000 0.193 414 E C -0.114 176.294 176.600 -0.320 0.000 0.953 414 E CA 0.930 57.264 56.400 -0.110 0.000 0.849 414 E CB 0.306 30.012 29.700 0.010 0.000 0.810 414 E HN 0.123 nan 8.360 nan 0.000 0.470 415 Y N 0.324 120.646 120.300 0.035 0.000 2.570 415 Y HA 0.356 4.905 4.550 -0.001 0.000 0.345 415 Y C 0.178 175.985 175.900 -0.156 0.000 1.014 415 Y CA -0.908 57.126 58.100 -0.111 0.000 1.063 415 Y CB 1.598 39.891 38.460 -0.280 0.000 1.272 415 Y HN -0.281 nan 8.280 nan 0.000 0.477 416 E N 1.560 121.706 120.200 -0.090 0.000 2.179 416 E HA 0.450 4.799 4.350 -0.001 0.000 0.275 416 E C -1.667 174.821 176.600 -0.188 0.000 0.945 416 E CA -0.598 55.803 56.400 -0.000 0.000 0.792 416 E CB 1.564 31.259 29.700 -0.008 0.000 1.125 416 E HN 0.334 nan 8.360 nan 0.000 0.397 417 F N 1.143 121.300 119.950 0.346 0.000 2.522 417 F HA 0.427 4.954 4.527 -0.001 0.000 0.324 417 F C 0.388 176.309 175.800 0.202 0.000 1.077 417 F CA -0.665 57.486 58.000 0.252 0.000 0.944 417 F CB 1.710 40.848 39.000 0.231 0.000 1.175 417 F HN 0.262 nan 8.300 nan 0.000 0.468 418 E N 1.832 122.197 120.200 0.275 0.000 2.343 418 E HA 0.392 4.741 4.350 -0.001 0.000 0.278 418 E C -1.247 175.428 176.600 0.125 0.000 0.910 418 E CA -0.988 55.509 56.400 0.163 0.000 0.757 418 E CB 2.729 32.476 29.700 0.079 0.000 1.218 418 E HN 0.504 nan 8.360 nan 0.000 0.435 419 M N 1.437 121.101 119.600 0.107 0.000 2.228 419 M HA 0.180 4.659 4.480 -0.001 0.000 0.351 419 M C 0.656 177.032 176.300 0.127 0.000 1.233 419 M CA 0.321 55.712 55.300 0.151 0.000 1.129 419 M CB 0.693 33.404 32.600 0.185 0.000 1.604 419 M HN 0.709 nan 8.290 nan 0.000 0.457 420 A N 3.186 126.085 122.820 0.132 0.000 2.348 420 A HA 0.140 4.459 4.320 -0.001 0.000 0.224 420 A C 0.295 177.886 177.584 0.012 0.000 1.227 420 A CA 0.047 52.108 52.037 0.039 0.000 0.885 420 A CB 0.090 19.088 19.000 -0.003 0.000 0.933 420 A HN 0.857 nan 8.150 nan 0.000 0.506 421 Q N -1.343 118.478 119.800 0.034 0.000 2.553 421 Q HA 0.562 4.901 4.340 -0.001 0.000 0.293 421 Q C -3.157 172.837 176.000 -0.010 0.000 1.038 421 Q CA -2.510 53.254 55.803 -0.066 0.000 0.777 421 Q CB 0.523 29.120 28.738 -0.236 0.000 1.487 421 Q HN -0.075 nan 8.270 nan 0.000 0.426 422 P HA 0.033 nan 4.420 nan 0.000 0.264 422 P C -2.107 175.247 177.300 0.090 0.000 1.183 422 P CA -0.612 62.495 63.100 0.011 0.000 0.763 422 P CB 0.176 31.865 31.700 -0.019 0.000 0.807 423 P HA -0.205 nan 4.420 nan 0.000 0.216 423 P C 0.778 178.237 177.300 0.266 0.000 1.150 423 P CA 1.558 64.803 63.100 0.241 0.000 0.843 423 P CB 0.015 31.774 31.700 0.099 0.000 0.787 424 E N -0.899 119.387 120.200 0.144 0.000 2.427 424 E HA -0.070 4.279 4.350 -0.001 0.000 0.196 424 E C 1.879 178.536 176.600 0.096 0.000 1.028 424 E CA 0.958 57.435 56.400 0.127 0.000 0.864 424 E CB -0.798 28.947 29.700 0.075 0.000 0.813 424 E HN 0.338 nan 8.360 nan 0.000 0.514 425 S N -0.495 115.207 115.700 0.002 0.000 2.489 425 S HA -0.072 4.397 4.470 -0.001 0.000 0.228 425 S C 0.347 174.843 174.600 -0.173 0.000 0.995 425 S CA -0.089 58.038 58.200 -0.122 0.000 0.934 425 S CB -0.422 62.633 63.200 -0.242 0.000 0.771 425 S HN 0.143 nan 8.310 nan 0.000 0.522 426 Y N 3.819 124.128 120.300 0.015 0.000 2.402 426 Y HA 0.476 5.025 4.550 -0.001 0.000 0.333 426 Y C 0.918 176.901 175.900 0.139 0.000 1.076 426 Y CA -0.429 57.646 58.100 -0.041 0.000 1.299 426 Y CB 0.499 38.849 38.460 -0.183 0.000 1.197 426 Y HN 0.387 nan 8.280 nan 0.000 0.517 427 R N 1.109 121.753 120.500 0.241 0.000 2.733 427 R HA 0.514 4.853 4.340 -0.001 0.000 0.272 427 R C -1.601 174.888 176.300 0.316 0.000 1.029 427 R CA -1.125 55.206 56.100 0.384 0.000 0.888 427 R CB 1.093 31.522 30.300 0.216 0.000 1.251 427 R HN 0.376 nan 8.270 nan 0.000 0.464 428 N N 0.298 119.179 118.700 0.301 0.000 2.476 428 N HA 0.165 4.904 4.740 -0.001 0.000 0.275 428 N C -1.370 174.052 175.510 -0.146 0.000 1.190 428 N CA -0.255 52.824 53.050 0.048 0.000 0.977 428 N CB 1.124 39.501 38.487 -0.183 0.000 1.200 428 N HN 0.554 nan 8.380 nan 0.000 0.515 429 D N -0.024 120.254 120.400 -0.203 0.000 2.349 429 D HA 0.170 4.809 4.640 -0.001 0.000 0.232 429 D C -0.524 175.610 176.300 -0.276 0.000 1.071 429 D CA -0.188 53.724 54.000 -0.146 0.000 0.832 429 D CB 0.328 41.094 40.800 -0.056 0.000 1.086 429 D HN 0.470 nan 8.370 nan 0.000 0.504 430 H N 0.879 119.928 119.070 -0.034 0.000 2.487 430 H HA 0.108 4.663 4.556 -0.001 0.000 0.290 430 H C 1.617 176.865 175.328 -0.132 0.000 1.081 430 H CA 0.066 56.058 56.048 -0.093 0.000 1.116 430 H CB 0.703 30.390 29.762 -0.124 0.000 1.560 430 H HN 0.301 nan 8.280 nan 0.000 0.548 431 S N -0.271 115.417 115.700 -0.020 0.000 2.522 431 S HA 0.035 4.504 4.470 -0.001 0.000 0.227 431 S C 0.813 175.375 174.600 -0.062 0.000 0.986 431 S CA 0.168 58.343 58.200 -0.043 0.000 0.929 431 S CB 0.289 63.469 63.200 -0.033 0.000 0.769 431 S HN 0.048 nan 8.310 nan 0.000 0.529 432 K N 0.362 120.714 120.400 -0.081 0.000 2.340 432 K HA 0.455 4.774 4.320 -0.001 0.000 0.244 432 K C 0.728 177.237 176.600 -0.151 0.000 0.973 432 K CA -0.952 55.269 56.287 -0.110 0.000 0.828 432 K CB 0.913 33.340 32.500 -0.121 0.000 1.226 432 K HN -0.004 nan 8.250 nan 0.000 0.437 433 M N 0.256 119.709 119.600 -0.245 0.000 2.202 433 M HA -0.047 4.432 4.480 -0.001 0.000 0.262 433 M C 0.679 176.838 176.300 -0.236 0.000 1.063 433 M CA 1.102 56.228 55.300 -0.290 0.000 1.097 433 M CB -0.423 31.669 32.600 -0.847 0.000 1.382 433 M HN 0.159 nan 8.290 nan 0.000 0.413 434 V N 1.933 121.679 119.914 -0.280 0.000 2.368 434 V HA 0.131 4.250 4.120 -0.001 0.000 0.266 434 V C 0.255 176.233 176.094 -0.193 0.000 1.045 434 V CA -0.699 61.425 62.300 -0.294 0.000 0.899 434 V CB 1.013 32.661 31.823 -0.292 0.000 1.006 434 V HN -0.078 nan 8.190 nan 0.000 0.470 435 V N 6.295 126.141 119.914 -0.113 0.000 2.715 435 V HA 0.271 4.390 4.120 -0.001 0.000 0.299 435 V C 0.180 176.271 176.094 -0.004 0.000 1.054 435 V CA -0.204 62.064 62.300 -0.052 0.000 1.077 435 V CB 1.113 32.945 31.823 0.016 0.000 0.972 435 V HN 0.828 nan 8.190 nan 0.000 0.484 436 Q N 2.471 122.261 119.800 -0.018 0.000 2.389 436 Q HA 0.466 4.806 4.340 -0.001 0.000 0.277 436 Q C -0.907 175.125 176.000 0.055 0.000 1.082 436 Q CA -1.122 54.719 55.803 0.063 0.000 0.810 436 Q CB 2.943 31.745 28.738 0.106 0.000 1.374 436 Q HN 0.616 nan 8.270 nan 0.000 0.422 437 L N 1.538 122.810 121.223 0.082 0.000 2.485 437 L HA 0.307 4.646 4.340 -0.001 0.000 0.275 437 L C -0.347 176.538 176.870 0.025 0.000 1.207 437 L CA 0.467 55.334 54.840 0.045 0.000 0.855 437 L CB 0.549 42.569 42.059 -0.065 0.000 1.114 437 L HN 0.776 nan 8.230 nan 0.000 0.485 438 A N 4.935 127.766 122.820 0.018 0.000 2.304 438 A HA 0.538 4.857 4.320 -0.001 0.000 0.271 438 A C -0.383 177.191 177.584 -0.017 0.000 1.091 438 A CA -0.400 51.640 52.037 0.005 0.000 0.812 438 A CB 0.377 19.382 19.000 0.009 0.000 1.056 438 A HN 0.802 nan 8.150 nan 0.000 0.489 439 Q N 0.844 120.633 119.800 -0.019 0.000 2.306 439 Q HA 0.502 4.842 4.340 -0.001 0.000 0.265 439 Q C -2.236 173.732 176.000 -0.052 0.000 1.022 439 Q CA -1.737 54.044 55.803 -0.036 0.000 0.853 439 Q CB 1.502 30.226 28.738 -0.023 0.000 1.327 439 Q HN 0.730 nan 8.270 nan 0.000 0.449 440 P HA 0.292 nan 4.420 nan 0.000 0.276 440 P C -1.416 175.805 177.300 -0.132 0.000 1.244 440 P CA -0.392 62.655 63.100 -0.089 0.000 0.801 440 P CB 0.952 32.595 31.700 -0.096 0.000 1.006 441 A N 0.877 123.654 122.820 -0.072 0.000 3.365 441 A HA 0.563 4.883 4.320 -0.001 0.000 0.258 441 A C 0.262 177.908 177.584 0.104 0.000 0.964 441 A CA -0.450 51.599 52.037 0.021 0.000 0.988 441 A CB -0.270 18.773 19.000 0.072 0.000 1.193 441 A HN 0.703 nan 8.150 nan 0.000 0.508 442 A N 0.400 123.233 122.820 0.022 0.000 2.450 442 A HA 0.602 4.921 4.320 -0.001 0.000 0.255 442 A C -0.151 177.495 177.584 0.102 0.000 1.096 442 A CA 0.154 52.205 52.037 0.023 0.000 0.778 442 A CB 0.265 19.242 19.000 -0.038 0.000 1.031 442 A HN 0.963 nan 8.150 nan 0.000 0.494 443 V N 4.224 124.163 119.914 0.041 0.000 2.760 443 V HA 0.417 4.536 4.120 -0.001 0.000 0.309 443 V C -0.027 176.056 176.094 -0.018 0.000 1.077 443 V CA -0.759 61.577 62.300 0.060 0.000 0.910 443 V CB 1.988 33.857 31.823 0.076 0.000 1.008 443 V HN 1.023 nan 8.190 nan 0.000 0.424 444 R N 3.025 123.510 120.500 -0.024 0.000 2.486 444 R HA 0.685 5.025 4.340 -0.001 0.000 0.286 444 R C -1.316 174.904 176.300 -0.133 0.000 0.999 444 R CA -0.537 55.457 56.100 -0.176 0.000 0.993 444 R CB 1.635 31.839 30.300 -0.160 0.000 1.084 444 R HN 0.784 nan 8.270 nan 0.000 0.487 445 Y N -1.197 118.928 120.300 -0.291 0.000 2.576 445 Y HA 0.703 5.252 4.550 -0.002 0.000 0.346 445 Y C -0.841 174.938 175.900 -0.202 0.000 1.018 445 Y CA -1.583 56.266 58.100 -0.418 0.000 1.050 445 Y CB 1.661 39.650 38.460 -0.785 0.000 1.280 445 Y HN 0.564 nan 8.280 nan 0.000 0.474 446 R N 2.007 122.612 120.500 0.174 0.000 2.566 446 R HA 0.442 4.782 4.340 -0.001 0.000 0.271 446 R C -1.312 175.091 176.300 0.173 0.000 1.071 446 R CA -0.828 55.382 56.100 0.183 0.000 0.915 446 R CB 1.676 31.977 30.300 0.002 0.000 1.228 446 R HN 0.998 nan 8.270 nan 0.000 0.449 447 R N 2.878 123.406 120.500 0.046 0.000 2.585 447 R HA 0.065 4.405 4.340 -0.001 0.000 0.275 447 R C 0.022 176.205 176.300 -0.194 0.000 1.018 447 R CA 0.410 56.306 56.100 -0.340 0.000 1.072 447 R CB 0.506 30.632 30.300 -0.290 0.000 0.953 447 R HN 0.432 nan 8.270 nan 0.000 0.419 448 R N 1.166 121.532 120.500 -0.223 0.000 2.582 448 R HA 0.251 4.590 4.340 -0.001 0.000 0.271 448 R C -0.117 176.124 176.300 -0.098 0.000 1.078 448 R CA 0.270 56.302 56.100 -0.114 0.000 1.127 448 R CB 1.230 31.483 30.300 -0.077 0.000 1.038 448 R HN 0.608 nan 8.270 nan 0.000 0.500 449 T N 0.000 114.516 114.554 -0.063 0.000 3.816 449 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 449 T CA 0.000 62.070 62.100 -0.050 0.000 1.349 449 T CB 0.000 68.838 68.868 -0.049 0.000 0.612 449 T HN 0.000 nan 8.240 nan 0.000 0.658