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 1gxf_1_B DATA FIRST_RESID 5 DATA SEQUENCE IFDLVVIGAG SGGLEAAWNA ATLYKKRVAV IDVQMVHGPP FFSALGGTCV DATA SEQUENCE NVGCVPKKLM VTGAQYMEHL RESAGFGWEF DRTTLRAEWK NLIAVKDEAV DATA SEQUENCE LNINKSYDEM FRDTEGLEFF LGWGSLESKN VVNVRESADP ASAVKERLET DATA SEQUENCE EHILLASGSW PHMPNIPGIE HCISSNEAFY LPEPPRRVLT VGGGFISVEF DATA SEQUENCE AGIFNAYKPK DGQVTLCYRG EMILRGFDHT LREELTKQLT ANGIQILTKE DATA SEQUENCE NPAKVELNAD GSKSVTFESG KKMDFDLVMM AIGRSPRTKD LQLQNAGVMI DATA SEQUENCE KNGGVQVDEY SRTNVSNIYA IGDVTNRVML TPVAINEAAA LVDTVFGTTP DATA SEQUENCE RKTDHTRVAS AVFSIPPIGT CGLIEEVASK RYEVVAVYLS SFTPLMHKVS DATA SEQUENCE GSKYKTFVAK IITNHSDGTV LGVHLLGDNA PEIIQGIGIC LKLNAKISDF DATA SEQUENCE YNTIGVHPTS AEELCSMRTP SYYYVKGEKM EKPS 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 175.878 176.117 -0.399 0.000 1.063 5 I CA 0.000 61.168 61.300 -0.220 0.000 1.566 5 I CB 0.000 37.841 38.000 -0.265 0.000 1.214 6 F N 1.520 121.482 119.950 0.020 0.000 2.628 6 F HA 0.470 4.998 4.527 0.002 0.000 0.309 6 F C 0.281 176.104 175.800 0.039 0.000 1.108 6 F CA -0.687 57.338 58.000 0.040 0.000 0.971 6 F CB 1.697 40.731 39.000 0.057 0.000 1.279 6 F HN -0.211 nan 8.300 nan 0.000 0.441 7 D N 0.897 121.465 120.400 0.281 0.000 2.144 7 D HA 0.105 4.746 4.640 0.002 0.000 0.207 7 D C -0.195 176.292 176.300 0.312 0.000 0.970 7 D CA 1.222 55.344 54.000 0.204 0.000 0.853 7 D CB 0.286 41.131 40.800 0.075 0.000 1.007 7 D HN 0.169 nan 8.370 nan 0.000 0.469 8 L N 0.422 121.816 121.223 0.285 0.000 2.386 8 L HA 0.507 4.848 4.340 0.002 0.000 0.271 8 L C -1.572 175.379 176.870 0.135 0.000 0.993 8 L CA -0.868 54.150 54.840 0.298 0.000 0.819 8 L CB 2.298 44.562 42.059 0.343 0.000 1.294 8 L HN -0.231 nan 8.230 nan 0.000 0.414 9 V N 5.185 125.169 119.914 0.116 0.000 2.483 9 V HA 0.565 4.686 4.120 0.002 0.000 0.297 9 V C -0.511 175.626 176.094 0.072 0.000 1.027 9 V CA -0.750 61.552 62.300 0.003 0.000 0.855 9 V CB 1.721 33.510 31.823 -0.056 0.000 0.995 9 V HN 0.508 nan 8.190 nan 0.000 0.424 10 V N 5.934 125.893 119.914 0.076 0.000 2.483 10 V HA 0.514 4.635 4.120 0.002 0.000 0.295 10 V C -0.126 176.014 176.094 0.076 0.000 1.035 10 V CA -0.492 61.873 62.300 0.109 0.000 0.896 10 V CB 1.924 33.836 31.823 0.150 0.000 0.986 10 V HN 0.712 nan 8.190 nan 0.000 0.447 11 I N 4.221 124.829 120.570 0.063 0.000 2.307 11 I HA 0.720 4.891 4.170 0.002 0.000 0.289 11 I C 0.613 176.756 176.117 0.043 0.000 1.021 11 I CA 0.142 61.460 61.300 0.030 0.000 1.224 11 I CB 1.187 39.196 38.000 0.014 0.000 1.376 11 I HN 0.903 nan 8.210 nan 0.000 0.470 12 G N 4.457 113.282 108.800 0.042 0.000 3.226 12 G HA2 0.178 4.139 3.960 0.002 0.000 0.685 12 G HA3 0.178 4.139 3.960 0.002 0.000 0.685 12 G C -0.487 174.480 174.900 0.113 0.000 1.207 12 G CA -0.389 44.742 45.100 0.052 0.000 0.877 12 G HN 0.861 nan 8.290 nan 0.000 0.585 13 A N 1.615 124.505 122.820 0.118 0.000 2.965 13 A HA 0.785 5.106 4.320 0.002 0.000 0.304 13 A C 1.372 179.001 177.584 0.075 0.000 1.214 13 A CA 1.094 53.226 52.037 0.157 0.000 0.977 13 A CB -0.253 18.861 19.000 0.190 0.000 1.127 13 A HN 2.069 nan 8.150 nan 0.000 0.572 14 G N -0.506 108.339 108.800 0.076 0.000 2.504 14 G HA2 0.327 4.288 3.960 0.002 0.000 0.257 14 G HA3 0.327 4.288 3.960 0.002 0.000 0.257 14 G C 1.134 176.075 174.900 0.068 0.000 1.451 14 G CA 0.586 45.716 45.100 0.050 0.000 1.059 14 G HN 0.268 nan 8.290 nan 0.000 0.550 15 S N -0.312 115.428 115.700 0.067 0.000 2.345 15 S HA -0.064 4.407 4.470 0.002 0.000 0.220 15 S C 2.490 177.148 174.600 0.097 0.000 1.031 15 S CA 1.472 59.720 58.200 0.081 0.000 0.996 15 S CB -0.720 62.521 63.200 0.068 0.000 0.882 15 S HN 0.754 nan 8.310 nan 0.000 0.445 16 G N 1.407 110.264 108.800 0.096 0.000 2.484 16 G HA2 -0.058 3.903 3.960 0.002 0.000 0.215 16 G HA3 -0.058 3.903 3.960 0.002 0.000 0.215 16 G C 1.478 176.450 174.900 0.120 0.000 1.219 16 G CA 1.030 46.190 45.100 0.101 0.000 0.791 16 G HN 0.561 nan 8.290 nan 0.000 0.550 17 G N 1.115 109.991 108.800 0.126 0.000 2.721 17 G HA2 -0.302 3.659 3.960 0.002 0.000 0.218 17 G HA3 -0.302 3.659 3.960 0.002 0.000 0.218 17 G C 1.820 176.830 174.900 0.182 0.000 1.265 17 G CA 1.186 46.376 45.100 0.150 0.000 0.796 17 G HN 0.403 nan 8.290 nan 0.000 0.620 18 L N 0.119 121.460 121.223 0.197 0.000 1.978 18 L HA -0.197 4.144 4.340 0.002 0.000 0.218 18 L C 2.829 179.828 176.870 0.216 0.000 1.075 18 L CA 2.064 57.044 54.840 0.233 0.000 0.767 18 L CB -0.688 41.528 42.059 0.261 0.000 0.890 18 L HN 0.381 nan 8.230 nan 0.000 0.434 19 E N 0.278 120.583 120.200 0.175 0.000 2.086 19 E HA -0.291 4.060 4.350 0.002 0.000 0.205 19 E C 2.050 178.777 176.600 0.211 0.000 1.027 19 E CA 1.971 58.478 56.400 0.179 0.000 0.830 19 E CB -0.207 29.569 29.700 0.126 0.000 0.751 19 E HN 0.430 nan 8.360 nan 0.000 0.456 20 A N 0.584 123.508 122.820 0.174 0.000 1.933 20 A HA -0.052 4.269 4.320 0.002 0.000 0.218 20 A C 2.368 180.066 177.584 0.190 0.000 1.175 20 A CA 2.178 54.315 52.037 0.167 0.000 0.628 20 A CB -1.092 17.991 19.000 0.138 0.000 0.814 20 A HN 0.437 nan 8.150 nan 0.000 0.444 21 A N -0.857 122.081 122.820 0.196 0.000 1.821 21 A HA -0.173 4.148 4.320 0.002 0.000 0.215 21 A C 2.043 179.716 177.584 0.148 0.000 1.216 21 A CA 1.420 53.556 52.037 0.165 0.000 0.615 21 A CB -1.493 17.607 19.000 0.166 0.000 0.862 21 A HN 0.835 nan 8.150 nan 0.000 0.450 22 W N 0.892 122.180 121.300 -0.020 0.000 2.256 22 W HA -0.366 4.295 4.660 0.002 0.000 0.341 22 W C 1.948 178.470 176.519 0.006 0.000 1.372 22 W CA 2.666 59.985 57.345 -0.043 0.000 1.342 22 W CB -0.644 28.795 29.460 -0.035 0.000 1.107 22 W HN 0.450 nan 8.180 nan 0.000 0.474 23 N N 0.422 119.209 118.700 0.146 0.000 2.104 23 N HA -0.168 4.573 4.740 0.002 0.000 0.190 23 N C 1.849 177.401 175.510 0.070 0.000 1.024 23 N CA 2.448 55.545 53.050 0.079 0.000 0.853 23 N CB -1.090 37.522 38.487 0.209 0.000 1.008 23 N HN 0.289 nan 8.380 nan 0.000 0.424 24 A N 0.638 123.528 122.820 0.117 0.000 1.877 24 A HA 0.015 4.336 4.320 0.002 0.000 0.216 24 A C 2.293 179.852 177.584 -0.042 0.000 1.186 24 A CA 2.047 54.150 52.037 0.109 0.000 0.620 24 A CB -0.861 18.200 19.000 0.100 0.000 0.822 24 A HN 0.333 nan 8.150 nan 0.000 0.443 25 A N -1.696 121.045 122.820 -0.131 0.000 2.014 25 A HA 0.051 4.372 4.320 0.002 0.000 0.218 25 A C 2.197 179.604 177.584 -0.295 0.000 1.163 25 A CA 2.082 54.001 52.037 -0.196 0.000 0.652 25 A CB -0.653 18.224 19.000 -0.205 0.000 0.808 25 A HN 0.433 nan 8.150 nan 0.000 0.449 26 T N -0.565 113.732 114.554 -0.429 0.000 2.904 26 T HA 0.093 4.444 4.350 0.002 0.000 0.243 26 T C 1.381 175.885 174.700 -0.326 0.000 1.024 26 T CA 0.948 62.760 62.100 -0.480 0.000 1.158 26 T CB -0.164 68.203 68.868 -0.835 0.000 0.867 26 T HN 0.200 nan 8.240 nan 0.000 0.429 27 L N -0.072 120.963 121.223 -0.312 0.000 2.509 27 L HA 0.248 4.589 4.340 0.002 0.000 0.222 27 L C 0.777 177.260 176.870 -0.646 0.000 1.123 27 L CA 1.197 55.773 54.840 -0.441 0.000 0.856 27 L CB -0.501 41.251 42.059 -0.512 0.000 0.985 27 L HN 0.322 nan 8.230 nan 0.000 0.456 28 Y N -1.368 118.862 120.300 -0.118 0.000 2.563 28 Y HA 0.227 4.778 4.550 0.002 0.000 0.250 28 Y C 0.402 176.207 175.900 -0.158 0.000 1.126 28 Y CA -1.229 56.803 58.100 -0.113 0.000 1.231 28 Y CB 0.411 38.811 38.460 -0.101 0.000 1.288 28 Y HN -0.147 nan 8.280 nan 0.000 0.537 29 K N 1.291 121.648 120.400 -0.072 0.000 3.730 29 K HA -0.202 4.119 4.320 0.002 0.000 0.276 29 K C -0.692 175.855 176.600 -0.089 0.000 0.904 29 K CA 0.675 56.910 56.287 -0.088 0.000 0.741 29 K CB -1.183 31.275 32.500 -0.070 0.000 1.542 29 K HN 0.301 nan 8.250 nan 0.000 0.446 30 K N 0.804 121.127 120.400 -0.127 0.000 2.221 30 K HA 0.360 4.681 4.320 0.002 0.000 0.243 30 K C 0.345 176.915 176.600 -0.050 0.000 0.968 30 K CA -0.900 55.291 56.287 -0.161 0.000 0.846 30 K CB 1.758 34.010 32.500 -0.413 0.000 1.141 30 K HN 0.149 nan 8.250 nan 0.000 0.434 31 R N 1.666 122.185 120.500 0.032 0.000 2.210 31 R HA 0.265 4.606 4.340 0.002 0.000 0.338 31 R C -0.851 175.625 176.300 0.292 0.000 1.062 31 R CA -0.292 55.916 56.100 0.180 0.000 0.902 31 R CB 0.407 30.822 30.300 0.191 0.000 1.050 31 R HN 0.223 nan 8.270 nan 0.000 0.461 32 V N 3.215 123.263 119.914 0.224 0.000 2.513 32 V HA 0.581 4.702 4.120 0.002 0.000 0.299 32 V C -0.175 175.926 176.094 0.012 0.000 1.035 32 V CA -0.884 61.489 62.300 0.122 0.000 0.889 32 V CB 1.700 33.571 31.823 0.079 0.000 0.988 32 V HN 0.857 nan 8.190 nan 0.000 0.440 33 A N 4.306 126.956 122.820 -0.283 0.000 2.331 33 A HA 0.879 5.200 4.320 0.002 0.000 0.320 33 A C -0.920 176.669 177.584 0.008 0.000 1.138 33 A CA -0.535 51.281 52.037 -0.368 0.000 0.790 33 A CB 1.530 19.770 19.000 -1.267 0.000 1.206 33 A HN 0.663 nan 8.150 nan 0.000 0.470 34 V N 3.548 123.619 119.914 0.262 0.000 2.656 34 V HA 0.491 4.612 4.120 0.002 0.000 0.307 34 V C -0.587 175.634 176.094 0.211 0.000 1.051 34 V CA -0.259 62.225 62.300 0.308 0.000 0.893 34 V CB 1.695 33.872 31.823 0.591 0.000 0.999 34 V HN 0.770 nan 8.190 nan 0.000 0.426 35 I N 3.675 124.304 120.570 0.098 0.000 2.465 35 I HA 0.628 4.799 4.170 0.002 0.000 0.291 35 I C -0.990 175.112 176.117 -0.024 0.000 1.014 35 I CA -0.255 61.008 61.300 -0.061 0.000 1.093 35 I CB 2.017 39.959 38.000 -0.096 0.000 1.267 35 I HN 0.499 nan 8.210 nan 0.000 0.431 36 D N 2.777 123.127 120.400 -0.082 0.000 2.661 36 D HA 0.311 4.952 4.640 0.002 0.000 0.228 36 D C 0.400 176.583 176.300 -0.195 0.000 1.183 36 D CA -0.452 53.534 54.000 -0.024 0.000 0.844 36 D CB 2.826 43.732 40.800 0.176 0.000 1.555 36 D HN 0.284 nan 8.370 nan 0.000 0.453 37 V N -0.524 119.153 119.914 -0.394 0.000 3.461 37 V HA 0.301 4.422 4.120 0.002 0.000 0.267 37 V C 0.363 176.386 176.094 -0.119 0.000 1.186 37 V CA 0.873 62.830 62.300 -0.572 0.000 1.154 37 V CB -0.425 30.578 31.823 -1.366 0.000 0.802 37 V HN 0.420 nan 8.190 nan 0.000 0.474 38 Q N -1.007 118.811 119.800 0.030 0.000 2.391 38 Q HA 0.483 4.824 4.340 0.002 0.000 0.279 38 Q C -0.051 175.999 176.000 0.083 0.000 1.028 38 Q CA -0.708 55.163 55.803 0.114 0.000 0.836 38 Q CB 2.300 31.130 28.738 0.153 0.000 1.414 38 Q HN 0.111 nan 8.270 nan 0.000 0.397 39 M N 0.242 119.873 119.600 0.051 0.000 2.299 39 M HA 0.078 4.559 4.480 0.002 0.000 0.264 39 M C 1.042 177.309 176.300 -0.056 0.000 1.095 39 M CA 1.101 56.384 55.300 -0.028 0.000 1.165 39 M CB -0.128 32.459 32.600 -0.022 0.000 1.349 39 M HN 0.480 nan 8.290 nan 0.000 0.446 40 V N -0.461 119.429 119.914 -0.039 0.000 2.994 40 V HA 0.441 4.562 4.120 0.002 0.000 0.318 40 V C -0.068 176.002 176.094 -0.041 0.000 1.085 40 V CA -1.123 61.150 62.300 -0.046 0.000 0.998 40 V CB 1.064 32.830 31.823 -0.095 0.000 1.063 40 V HN 0.629 nan 8.190 nan 0.000 0.447 41 H N 1.407 120.487 119.070 0.017 0.000 2.711 41 H HA 0.675 5.232 4.556 0.002 0.000 0.381 41 H C 0.480 175.826 175.328 0.028 0.000 1.535 41 H CA 0.469 56.559 56.048 0.069 0.000 1.470 41 H CB -0.056 29.778 29.762 0.119 0.000 1.551 41 H HN 2.150 nan 8.280 nan 0.000 0.613 42 G N -1.050 107.892 108.800 0.237 0.000 2.710 42 G HA2 -0.112 3.849 3.960 0.002 0.000 0.668 42 G HA3 -0.112 3.849 3.960 0.002 0.000 0.668 42 G C -2.917 171.620 174.900 -0.604 0.000 1.320 42 G CA -0.690 44.195 45.100 -0.357 0.000 0.860 42 G HN 0.836 nan 8.290 nan 0.000 0.538 43 P HA 0.229 nan 4.420 nan 0.000 0.272 43 P C -1.699 175.180 177.300 -0.701 0.000 1.240 43 P CA -0.656 61.744 63.100 -1.166 0.000 0.791 43 P CB 0.704 31.896 31.700 -0.846 0.000 0.978 44 P HA 0.044 nan 4.420 nan 0.000 0.230 44 P C 0.798 177.689 177.300 -0.681 0.000 1.168 44 P CA 1.058 63.673 63.100 -0.808 0.000 0.793 44 P CB -0.003 31.221 31.700 -0.792 0.000 0.851 45 F N -2.034 117.840 119.950 -0.127 0.000 2.776 45 F HA 0.243 4.770 4.527 0.002 0.000 0.300 45 F C 1.367 177.402 175.800 0.391 0.000 1.116 45 F CA -0.406 57.702 58.000 0.180 0.000 1.375 45 F CB -0.873 38.225 39.000 0.165 0.000 1.109 45 F HN -0.272 nan 8.300 nan 0.000 0.585 46 F N -1.597 118.546 119.950 0.322 0.000 2.565 46 F HA -0.376 4.152 4.527 0.002 0.000 0.684 46 F C 1.517 177.491 175.800 0.290 0.000 0.487 46 F CA 1.072 59.249 58.000 0.295 0.000 0.725 46 F CB -1.838 37.364 39.000 0.335 0.000 1.613 46 F HN -0.074 nan 8.300 nan 0.000 0.264 47 S N 0.270 116.288 115.700 0.529 0.000 2.624 47 S HA 0.747 5.218 4.470 0.002 0.000 0.263 47 S C 0.164 174.886 174.600 0.203 0.000 1.287 47 S CA 0.230 58.627 58.200 0.329 0.000 0.990 47 S CB 1.145 64.550 63.200 0.341 0.000 0.950 47 S HN 1.005 nan 8.310 nan 0.000 0.561 48 A N 0.816 123.697 122.820 0.101 0.000 2.799 48 A HA 0.531 4.852 4.320 0.002 0.000 0.308 48 A C -1.552 176.001 177.584 -0.052 0.000 1.108 48 A CA -0.772 51.286 52.037 0.036 0.000 0.600 48 A CB -0.194 18.830 19.000 0.040 0.000 1.452 48 A HN 0.711 nan 8.150 nan 0.000 0.617 49 L N 1.140 122.286 121.223 -0.128 0.000 2.559 49 L HA 0.441 4.782 4.340 0.002 0.000 0.274 49 L C 1.355 177.996 176.870 -0.382 0.000 1.205 49 L CA 2.621 57.293 54.840 -0.279 0.000 0.907 49 L CB -0.021 41.813 42.059 -0.375 0.000 1.153 49 L HN 2.051 nan 8.230 nan 0.000 0.490 50 G N 2.097 110.610 108.800 -0.479 0.000 2.352 50 G HA2 0.103 4.064 3.960 0.002 0.000 0.204 50 G HA3 0.103 4.064 3.960 0.002 0.000 0.204 50 G C 0.931 175.670 174.900 -0.268 0.000 1.004 50 G CA 0.101 44.798 45.100 -0.672 0.000 0.648 50 G HN 1.867 nan 8.290 nan 0.000 0.491 51 G N -1.095 107.631 108.800 -0.124 0.000 2.796 51 G HA2 0.079 4.040 3.960 0.002 0.000 0.226 51 G HA3 0.079 4.040 3.960 0.002 0.000 0.226 51 G C 0.891 175.796 174.900 0.009 0.000 1.381 51 G CA 0.811 45.901 45.100 -0.016 0.000 0.867 51 G HN 1.338 nan 8.290 nan 0.000 0.552 52 T N -0.271 114.320 114.554 0.062 0.000 2.635 52 T HA -0.299 4.052 4.350 0.002 0.000 0.267 52 T C 2.654 177.357 174.700 0.004 0.000 1.040 52 T CA 3.234 65.371 62.100 0.062 0.000 1.156 52 T CB -0.887 68.046 68.868 0.109 0.000 0.863 52 T HN 1.591 nan 8.240 nan 0.000 0.430 53 C N 1.526 120.833 119.300 0.011 0.000 2.385 53 C HA -0.118 4.343 4.460 0.002 0.000 0.275 53 C C 2.691 177.641 174.990 -0.066 0.000 1.207 53 C CA 0.992 60.003 59.018 -0.012 0.000 1.760 53 C CB -1.366 26.379 27.740 0.010 0.000 2.051 53 C HN 0.387 nan 8.230 nan 0.000 0.467 54 V N 1.620 121.485 119.914 -0.081 0.000 2.283 54 V HA -0.141 3.980 4.120 0.002 0.000 0.243 54 V C 2.252 178.258 176.094 -0.148 0.000 1.039 54 V CA 2.785 65.018 62.300 -0.112 0.000 1.016 54 V CB -0.842 30.881 31.823 -0.167 0.000 0.650 54 V HN 0.643 nan 8.190 nan 0.000 0.449 55 N N 0.096 118.723 118.700 -0.121 0.000 2.305 55 N HA -0.009 4.732 4.740 0.002 0.000 0.179 55 N C 0.794 176.149 175.510 -0.258 0.000 1.019 55 N CA 1.181 54.163 53.050 -0.113 0.000 0.869 55 N CB 0.340 38.865 38.487 0.064 0.000 1.000 55 N HN 0.479 nan 8.380 nan 0.000 0.431 56 V N -3.612 116.143 119.914 -0.266 0.000 2.967 56 V HA 0.726 4.847 4.120 0.002 0.000 0.364 56 V C 0.299 176.185 176.094 -0.347 0.000 1.373 56 V CA -0.279 61.712 62.300 -0.515 0.000 1.193 56 V CB 0.378 32.166 31.823 -0.058 0.000 1.236 56 V HN 0.190 nan 8.190 nan 0.000 0.582 57 G N -0.380 108.260 108.800 -0.268 0.000 3.324 57 G HA2 0.209 4.170 3.960 0.002 0.000 0.188 57 G HA3 0.209 4.170 3.960 0.002 0.000 0.188 57 G C 0.900 175.785 174.900 -0.025 0.000 1.384 57 G CA 0.687 45.778 45.100 -0.015 0.000 0.841 57 G HN 0.212 nan 8.290 nan 0.000 0.758 58 C N 0.113 119.413 119.300 -0.000 0.000 2.349 58 C HA -0.078 4.383 4.460 0.002 0.000 0.274 58 C C 2.916 177.840 174.990 -0.110 0.000 1.178 58 C CA 1.114 60.113 59.018 -0.032 0.000 1.769 58 C CB -1.375 26.358 27.740 -0.013 0.000 2.047 58 C HN 0.280 nan 8.230 nan 0.000 0.448 59 V N 2.234 122.074 119.914 -0.124 0.000 2.214 59 V HA -0.164 3.957 4.120 0.002 0.000 0.245 59 V C -0.009 175.978 176.094 -0.179 0.000 1.047 59 V CA 2.763 64.974 62.300 -0.147 0.000 0.998 59 V CB -1.912 29.836 31.823 -0.125 0.000 0.633 59 V HN 0.358 nan 8.190 nan 0.000 0.446 60 P HA -0.184 nan 4.420 nan 0.000 0.216 60 P C 1.486 178.741 177.300 -0.076 0.000 1.150 60 P CA 1.731 64.693 63.100 -0.230 0.000 0.837 60 P CB -0.116 31.290 31.700 -0.490 0.000 0.786 61 K N 0.468 120.857 120.400 -0.018 0.000 2.057 61 K HA -0.162 4.159 4.320 0.002 0.000 0.206 61 K C 2.073 178.561 176.600 -0.187 0.000 1.050 61 K CA 1.696 57.954 56.287 -0.047 0.000 0.935 61 K CB -1.016 31.454 32.500 -0.050 0.000 0.715 61 K HN -0.166 nan 8.250 nan 0.000 0.439 62 K N 0.966 121.223 120.400 -0.238 0.000 2.063 62 K HA -0.003 4.318 4.320 0.002 0.000 0.208 62 K C 1.919 178.392 176.600 -0.213 0.000 1.048 62 K CA 1.544 57.636 56.287 -0.325 0.000 0.928 62 K CB -0.395 31.874 32.500 -0.385 0.000 0.713 62 K HN 0.297 nan 8.250 nan 0.000 0.442 63 L N -0.244 120.881 121.223 -0.165 0.000 2.017 63 L HA -0.212 4.129 4.340 0.002 0.000 0.208 63 L C 2.510 179.313 176.870 -0.112 0.000 1.073 63 L CA 1.611 56.376 54.840 -0.124 0.000 0.745 63 L CB -0.449 41.535 42.059 -0.125 0.000 0.894 63 L HN 0.268 nan 8.230 nan 0.000 0.432 64 M N -0.998 118.515 119.600 -0.145 0.000 2.099 64 M HA -0.167 4.314 4.480 0.002 0.000 0.262 64 M C 2.346 178.591 176.300 -0.091 0.000 1.067 64 M CA 1.359 56.563 55.300 -0.159 0.000 1.124 64 M CB -0.488 31.971 32.600 -0.235 0.000 1.353 64 M HN 0.022 nan 8.290 nan 0.000 0.410 65 V N 0.274 120.105 119.914 -0.138 0.000 2.332 65 V HA -0.275 3.846 4.120 0.002 0.000 0.248 65 V C 2.370 178.422 176.094 -0.070 0.000 1.055 65 V CA 2.333 64.575 62.300 -0.097 0.000 1.038 65 V CB -1.151 30.610 31.823 -0.104 0.000 0.651 65 V HN 0.528 nan 8.190 nan 0.000 0.450 66 T N 0.279 114.777 114.554 -0.093 0.000 2.720 66 T HA -0.163 4.188 4.350 0.002 0.000 0.268 66 T C 1.890 176.551 174.700 -0.065 0.000 1.037 66 T CA 1.689 63.723 62.100 -0.110 0.000 1.144 66 T CB -0.702 68.122 68.868 -0.073 0.000 0.864 66 T HN 0.646 nan 8.240 nan 0.000 0.444 67 G N 1.115 109.975 108.800 0.100 0.000 2.433 67 G HA2 -0.073 3.888 3.960 0.002 0.000 0.216 67 G HA3 -0.073 3.888 3.960 0.002 0.000 0.216 67 G C 1.866 176.952 174.900 0.311 0.000 1.186 67 G CA 0.927 46.227 45.100 0.334 0.000 0.779 67 G HN 0.585 nan 8.290 nan 0.000 0.543 68 A N 0.044 123.023 122.820 0.265 0.000 1.978 68 A HA -0.151 4.170 4.320 0.002 0.000 0.220 68 A C 2.308 179.873 177.584 -0.031 0.000 1.170 68 A CA 2.362 54.487 52.037 0.146 0.000 0.636 68 A CB -0.431 18.644 19.000 0.126 0.000 0.810 68 A HN 0.414 nan 8.150 nan 0.000 0.448 69 Q N -1.072 118.652 119.800 -0.127 0.000 2.170 69 Q HA -0.168 4.173 4.340 0.002 0.000 0.203 69 Q C 1.468 177.247 176.000 -0.367 0.000 0.976 69 Q CA 1.710 57.342 55.803 -0.286 0.000 0.858 69 Q CB -0.699 27.832 28.738 -0.345 0.000 0.907 69 Q HN 0.735 nan 8.270 nan 0.000 0.433 70 Y N -0.333 119.917 120.300 -0.084 0.000 2.298 70 Y HA -0.241 4.310 4.550 0.002 0.000 0.287 70 Y C 2.191 178.055 175.900 -0.059 0.000 1.164 70 Y CA 1.510 59.592 58.100 -0.030 0.000 1.229 70 Y CB -0.584 37.886 38.460 0.016 0.000 0.977 70 Y HN 0.268 nan 8.280 nan 0.000 0.538 71 M N -0.101 119.506 119.600 0.012 0.000 2.159 71 M HA -0.217 4.264 4.480 0.002 0.000 0.263 71 M C 1.800 178.108 176.300 0.014 0.000 1.063 71 M CA 1.774 57.076 55.300 0.002 0.000 1.110 71 M CB 0.067 32.641 32.600 -0.044 0.000 1.374 71 M HN 0.107 nan 8.290 nan 0.000 0.411 72 E N -0.179 119.978 120.200 -0.072 0.000 2.047 72 E HA -0.197 4.154 4.350 0.002 0.000 0.191 72 E C 1.988 178.595 176.600 0.012 0.000 0.987 72 E CA 1.356 57.715 56.400 -0.068 0.000 0.799 72 E CB -0.874 28.716 29.700 -0.184 0.000 0.752 72 E HN 0.682 nan 8.360 nan 0.000 0.449 73 H N 0.851 119.966 119.070 0.074 0.000 2.353 73 H HA -0.014 4.543 4.556 0.001 0.000 0.300 73 H C 2.474 177.869 175.328 0.111 0.000 1.090 73 H CA 0.813 56.907 56.048 0.076 0.000 1.327 73 H CB -0.479 29.325 29.762 0.070 0.000 1.383 73 H HN 0.087 nan 8.280 nan 0.000 0.508 74 L N 0.129 121.506 121.223 0.256 0.000 2.083 74 L HA -0.141 4.200 4.340 0.002 0.000 0.209 74 L C 2.879 179.906 176.870 0.261 0.000 1.083 74 L CA 1.084 56.084 54.840 0.267 0.000 0.752 74 L CB -0.232 41.977 42.059 0.249 0.000 0.899 74 L HN 0.136 nan 8.230 nan 0.000 0.433 75 R N 0.456 121.069 120.500 0.188 0.000 2.057 75 R HA -0.136 4.205 4.340 0.002 0.000 0.229 75 R C 2.098 178.509 176.300 0.184 0.000 1.136 75 R CA 1.406 57.599 56.100 0.155 0.000 0.952 75 R CB -0.054 30.318 30.300 0.120 0.000 0.848 75 R HN 0.343 nan 8.270 nan 0.000 0.430 76 E N 0.390 120.716 120.200 0.210 0.000 2.265 76 E HA -0.153 4.198 4.350 0.002 0.000 0.196 76 E C 1.844 178.650 176.600 0.342 0.000 0.996 76 E CA 1.348 57.909 56.400 0.269 0.000 0.832 76 E CB 0.016 29.891 29.700 0.292 0.000 0.756 76 E HN 0.445 nan 8.360 nan 0.000 0.491 77 S N 1.004 116.883 115.700 0.299 0.000 2.400 77 S HA -0.184 4.287 4.470 0.002 0.000 0.232 77 S C 2.228 177.117 174.600 0.481 0.000 1.025 77 S CA 0.868 59.274 58.200 0.343 0.000 0.993 77 S CB -0.256 63.072 63.200 0.213 0.000 0.808 77 S HN 0.308 nan 8.310 nan 0.000 0.478 78 A N 2.018 125.041 122.820 0.338 0.000 1.917 78 A HA 0.106 4.427 4.320 0.002 0.000 0.219 78 A C 2.411 180.126 177.584 0.219 0.000 1.182 78 A CA 1.672 53.856 52.037 0.245 0.000 0.633 78 A CB -1.809 17.267 19.000 0.126 0.000 0.819 78 A HN 0.728 nan 8.150 nan 0.000 0.448 79 G N -2.314 106.616 108.800 0.218 0.000 2.535 79 G HA2 -0.006 3.955 3.960 0.002 0.000 0.218 79 G HA3 -0.006 3.955 3.960 0.002 0.000 0.218 79 G C 0.769 175.586 174.900 -0.139 0.000 1.122 79 G CA 0.708 45.821 45.100 0.022 0.000 0.769 79 G HN 0.460 nan 8.290 nan 0.000 0.549 80 F N -0.019 120.026 119.950 0.157 0.000 2.668 80 F HA 0.407 4.936 4.527 0.003 0.000 0.301 80 F C 1.649 177.488 175.800 0.064 0.000 1.106 80 F CA -0.099 57.990 58.000 0.149 0.000 1.289 80 F CB 0.759 39.914 39.000 0.258 0.000 1.006 80 F HN 0.157 nan 8.300 nan 0.000 0.535 81 G N -0.801 108.082 108.800 0.139 0.000 2.131 81 G HA2 -0.296 3.665 3.960 0.002 0.000 0.223 81 G HA3 -0.296 3.665 3.960 0.002 0.000 0.223 81 G C -0.360 174.457 174.900 -0.138 0.000 0.990 81 G CA -0.688 44.384 45.100 -0.046 0.000 0.671 81 G HN 0.289 nan 8.290 nan 0.000 0.521 82 W N 1.853 123.243 121.300 0.149 0.000 2.316 82 W HA 0.604 5.265 4.660 0.001 0.000 0.308 82 W C 0.602 177.216 176.519 0.159 0.000 1.106 82 W CA -0.540 56.904 57.345 0.165 0.000 1.262 82 W CB 0.670 30.248 29.460 0.197 0.000 1.233 82 W HN 0.416 nan 8.180 nan 0.000 0.447 83 E N 2.994 123.394 120.200 0.334 0.000 2.299 83 E HA 0.864 5.215 4.350 0.002 0.000 0.265 83 E C -0.775 176.044 176.600 0.365 0.000 0.911 83 E CA -1.078 55.447 56.400 0.208 0.000 0.789 83 E CB 2.282 32.024 29.700 0.070 0.000 1.246 83 E HN 0.296 nan 8.360 nan 0.000 0.427 84 F N -1.823 118.195 119.950 0.114 0.000 2.978 84 F HA 0.345 4.873 4.527 0.002 0.000 0.324 84 F C -1.564 174.276 175.800 0.068 0.000 1.157 84 F CA -1.432 56.623 58.000 0.092 0.000 0.879 84 F CB 0.772 39.833 39.000 0.101 0.000 1.364 84 F HN 0.324 nan 8.300 nan 0.000 0.465 85 D N 1.444 122.012 120.400 0.280 0.000 2.470 85 D HA 0.249 4.890 4.640 0.002 0.000 0.226 85 D C 1.075 177.444 176.300 0.116 0.000 1.196 85 D CA -0.011 54.061 54.000 0.120 0.000 0.979 85 D CB 0.490 41.365 40.800 0.125 0.000 1.059 85 D HN 0.588 nan 8.370 nan 0.000 0.515 86 R N 0.837 121.236 120.500 -0.167 0.000 2.185 86 R HA -0.158 4.183 4.340 0.002 0.000 0.247 86 R C 1.886 178.210 176.300 0.041 0.000 1.159 86 R CA 1.718 57.732 56.100 -0.143 0.000 0.988 86 R CB -0.688 29.436 30.300 -0.293 0.000 0.871 86 R HN 0.457 nan 8.270 nan 0.000 0.458 87 T N -1.588 112.986 114.554 0.033 0.000 3.051 87 T HA -0.073 4.278 4.350 0.002 0.000 0.269 87 T C 1.722 176.467 174.700 0.075 0.000 1.127 87 T CA 1.405 63.532 62.100 0.047 0.000 1.107 87 T CB -0.258 68.629 68.868 0.031 0.000 0.898 87 T HN 0.367 nan 8.240 nan 0.000 0.517 88 T N -0.724 113.898 114.554 0.113 0.000 3.086 88 T HA 0.375 4.726 4.350 0.002 0.000 0.250 88 T C 0.349 175.123 174.700 0.124 0.000 1.074 88 T CA -0.648 61.518 62.100 0.111 0.000 0.988 88 T CB -0.301 68.639 68.868 0.119 0.000 0.988 88 T HN 0.277 nan 8.240 nan 0.000 0.530 89 L N 3.675 124.992 121.223 0.156 0.000 2.361 89 L HA 0.488 4.829 4.340 0.002 0.000 0.278 89 L C -0.099 176.830 176.870 0.098 0.000 1.113 89 L CA -0.296 54.636 54.840 0.155 0.000 0.849 89 L CB -0.009 42.189 42.059 0.231 0.000 1.155 89 L HN 0.368 nan 8.230 nan 0.000 0.452 90 R N 4.195 124.743 120.500 0.079 0.000 2.740 90 R HA 0.911 5.252 4.340 0.002 0.000 0.273 90 R C -1.412 174.933 176.300 0.076 0.000 0.998 90 R CA -0.818 55.326 56.100 0.074 0.000 0.900 90 R CB 1.230 31.576 30.300 0.077 0.000 1.223 90 R HN 0.592 nan 8.270 nan 0.000 0.466 91 A N 1.190 124.070 122.820 0.101 0.000 2.288 91 A HA 0.412 4.733 4.320 0.002 0.000 0.320 91 A C -0.681 177.081 177.584 0.297 0.000 1.217 91 A CA -0.693 51.440 52.037 0.159 0.000 0.840 91 A CB 0.894 19.912 19.000 0.031 0.000 1.179 91 A HN 0.640 nan 8.150 nan 0.000 0.504 92 E N 3.144 123.522 120.200 0.296 0.000 2.026 92 E HA -0.007 4.344 4.350 0.002 0.000 0.253 92 E C 0.667 177.436 176.600 0.282 0.000 1.056 92 E CA -0.481 56.075 56.400 0.260 0.000 0.927 92 E CB 0.188 29.977 29.700 0.149 0.000 1.172 92 E HN 0.939 nan 8.360 nan 0.000 0.445 93 W N 3.774 125.168 121.300 0.157 0.000 2.290 93 W HA -0.336 4.325 4.660 0.001 0.000 0.311 93 W C 1.237 177.739 176.519 -0.028 0.000 1.238 93 W CA 1.703 59.038 57.345 -0.016 0.000 1.255 93 W CB 0.133 29.616 29.460 0.038 0.000 1.145 93 W HN 0.291 nan 8.180 nan 0.000 0.506 94 K N 1.027 121.527 120.400 0.166 0.000 2.103 94 K HA -0.230 4.091 4.320 0.002 0.000 0.207 94 K C 1.710 178.277 176.600 -0.054 0.000 1.048 94 K CA 2.076 58.394 56.287 0.053 0.000 0.930 94 K CB -1.010 31.568 32.500 0.130 0.000 0.716 94 K HN 0.147 nan 8.250 nan 0.000 0.444 95 N N -0.091 118.590 118.700 -0.032 0.000 2.080 95 N HA -0.124 4.617 4.740 0.002 0.000 0.189 95 N C 1.528 176.960 175.510 -0.130 0.000 1.036 95 N CA 1.121 54.142 53.050 -0.048 0.000 0.846 95 N CB -0.324 38.163 38.487 -0.000 0.000 1.015 95 N HN 0.130 nan 8.380 nan 0.000 0.423 96 L N 0.791 121.885 121.223 -0.214 0.000 1.978 96 L HA -0.180 4.161 4.340 0.002 0.000 0.218 96 L C 1.856 178.496 176.870 -0.385 0.000 1.075 96 L CA 1.679 56.315 54.840 -0.341 0.000 0.767 96 L CB -0.765 40.909 42.059 -0.642 0.000 0.890 96 L HN 0.223 nan 8.230 nan 0.000 0.434 97 I N -0.127 120.133 120.570 -0.516 0.000 2.179 97 I HA -0.271 3.900 4.170 0.002 0.000 0.242 97 I C 2.716 178.723 176.117 -0.183 0.000 1.088 97 I CA 1.503 62.567 61.300 -0.394 0.000 1.357 97 I CB -2.078 35.684 38.000 -0.396 0.000 1.051 97 I HN 0.415 nan 8.210 nan 0.000 0.409 98 A N 1.442 124.185 122.820 -0.128 0.000 1.849 98 A HA -0.219 4.102 4.320 0.002 0.000 0.217 98 A C 2.491 180.040 177.584 -0.058 0.000 1.202 98 A CA 3.159 55.166 52.037 -0.051 0.000 0.629 98 A CB -1.336 17.647 19.000 -0.028 0.000 0.834 98 A HN 0.354 nan 8.150 nan 0.000 0.447 99 V N -1.455 118.412 119.914 -0.080 0.000 2.407 99 V HA -0.252 3.869 4.120 0.002 0.000 0.248 99 V C 2.234 178.273 176.094 -0.091 0.000 1.055 99 V CA 2.639 64.896 62.300 -0.070 0.000 1.049 99 V CB -0.895 30.888 31.823 -0.067 0.000 0.662 99 V HN 0.532 nan 8.190 nan 0.000 0.455 100 K N 0.777 121.093 120.400 -0.139 0.000 2.020 100 K HA -0.281 4.040 4.320 0.002 0.000 0.212 100 K C 1.931 178.433 176.600 -0.163 0.000 1.050 100 K CA 2.581 58.765 56.287 -0.170 0.000 0.929 100 K CB -0.841 31.524 32.500 -0.225 0.000 0.714 100 K HN 0.630 nan 8.250 nan 0.000 0.443 101 D N 0.656 120.989 120.400 -0.113 0.000 2.149 101 D HA -0.173 4.468 4.640 0.002 0.000 0.198 101 D C 1.951 178.280 176.300 0.048 0.000 0.990 101 D CA 1.139 55.126 54.000 -0.022 0.000 0.839 101 D CB -0.169 40.741 40.800 0.183 0.000 0.948 101 D HN 0.405 nan 8.370 nan 0.000 0.460 102 E N 0.719 120.930 120.200 0.019 0.000 2.038 102 E HA -0.154 4.197 4.350 0.002 0.000 0.195 102 E C 2.048 178.653 176.600 0.007 0.000 1.000 102 E CA 1.457 57.873 56.400 0.026 0.000 0.803 102 E CB -0.203 29.499 29.700 0.003 0.000 0.750 102 E HN 0.186 nan 8.360 nan 0.000 0.448 103 A N 0.058 122.859 122.820 -0.033 0.000 1.892 103 A HA -0.227 4.094 4.320 0.002 0.000 0.218 103 A C 2.489 180.046 177.584 -0.045 0.000 1.188 103 A CA 1.951 53.961 52.037 -0.045 0.000 0.631 103 A CB -0.992 17.964 19.000 -0.073 0.000 0.822 103 A HN 0.225 nan 8.150 nan 0.000 0.447 104 V N -0.505 119.351 119.914 -0.096 0.000 2.295 104 V HA -0.233 3.888 4.120 0.002 0.000 0.246 104 V C 2.477 178.600 176.094 0.049 0.000 1.049 104 V CA 1.946 64.181 62.300 -0.110 0.000 1.024 104 V CB -0.837 30.763 31.823 -0.371 0.000 0.648 104 V HN 0.563 nan 8.190 nan 0.000 0.447 105 L N 0.960 122.269 121.223 0.145 0.000 1.990 105 L HA -0.247 4.094 4.340 0.002 0.000 0.213 105 L C 2.142 179.067 176.870 0.091 0.000 1.072 105 L CA 2.326 57.273 54.840 0.179 0.000 0.755 105 L CB -1.152 41.000 42.059 0.156 0.000 0.889 105 L HN 0.423 nan 8.230 nan 0.000 0.432 106 N N -0.837 117.898 118.700 0.057 0.000 2.258 106 N HA -0.221 4.520 4.740 0.002 0.000 0.187 106 N C 1.812 177.356 175.510 0.056 0.000 1.012 106 N CA 1.486 54.559 53.050 0.039 0.000 0.870 106 N CB -0.192 38.304 38.487 0.016 0.000 0.977 106 N HN 0.441 nan 8.380 nan 0.000 0.434 107 I N 0.580 121.198 120.570 0.080 0.000 2.480 107 I HA -0.140 4.031 4.170 0.002 0.000 0.251 107 I C 1.563 177.842 176.117 0.270 0.000 1.124 107 I CA 0.829 62.227 61.300 0.163 0.000 1.444 107 I CB -0.280 37.813 38.000 0.155 0.000 1.098 107 I HN 0.144 nan 8.210 nan 0.000 0.428 108 N N 1.141 119.923 118.700 0.136 0.000 2.084 108 N HA -0.192 4.549 4.740 0.002 0.000 0.190 108 N C 1.805 177.377 175.510 0.104 0.000 1.030 108 N CA 1.182 54.279 53.050 0.079 0.000 0.849 108 N CB 0.007 38.519 38.487 0.042 0.000 1.012 108 N HN 0.249 nan 8.380 nan 0.000 0.423 109 K N 0.399 120.845 120.400 0.077 0.000 2.009 109 K HA -0.107 4.214 4.320 0.002 0.000 0.210 109 K C 2.243 178.874 176.600 0.052 0.000 1.049 109 K CA 1.130 57.445 56.287 0.047 0.000 0.929 109 K CB -0.295 32.224 32.500 0.031 0.000 0.714 109 K HN 0.002 nan 8.250 nan 0.000 0.440 110 S N -0.263 115.467 115.700 0.050 0.000 2.402 110 S HA -0.174 4.297 4.470 0.002 0.000 0.233 110 S C 1.792 176.361 174.600 -0.052 0.000 1.030 110 S CA 1.233 59.419 58.200 -0.022 0.000 1.003 110 S CB -0.235 62.922 63.200 -0.072 0.000 0.813 110 S HN 0.297 nan 8.310 nan 0.000 0.477 111 Y N 1.149 121.432 120.300 -0.028 0.000 2.263 111 Y HA -0.047 4.504 4.550 0.002 0.000 0.292 111 Y C 2.481 178.410 175.900 0.050 0.000 1.130 111 Y CA 1.408 59.508 58.100 0.001 0.000 1.179 111 Y CB -0.313 38.127 38.460 -0.033 0.000 0.998 111 Y HN 0.290 nan 8.280 nan 0.000 0.532 112 D N 0.268 120.733 120.400 0.108 0.000 2.084 112 D HA -0.217 4.424 4.640 0.002 0.000 0.196 112 D C 2.109 178.467 176.300 0.095 0.000 0.985 112 D CA 1.520 55.529 54.000 0.014 0.000 0.826 112 D CB -0.294 40.483 40.800 -0.040 0.000 0.978 112 D HN 0.467 nan 8.370 nan 0.000 0.456 113 E N 0.303 120.541 120.200 0.064 0.000 2.097 113 E HA -0.265 4.086 4.350 0.002 0.000 0.196 113 E C 2.229 178.883 176.600 0.089 0.000 1.000 113 E CA 1.115 57.550 56.400 0.058 0.000 0.804 113 E CB -0.485 29.228 29.700 0.021 0.000 0.740 113 E HN 0.390 nan 8.360 nan 0.000 0.454 114 M N -0.155 119.497 119.600 0.087 0.000 2.082 114 M HA -0.214 4.267 4.480 0.002 0.000 0.258 114 M C 1.935 178.335 176.300 0.167 0.000 1.069 114 M CA 1.882 57.233 55.300 0.085 0.000 1.102 114 M CB -0.269 32.319 32.600 -0.021 0.000 1.336 114 M HN 0.128 nan 8.290 nan 0.000 0.404 115 F N 0.396 120.382 119.950 0.060 0.000 2.171 115 F HA -0.171 4.357 4.527 0.002 0.000 0.300 115 F C 2.445 178.288 175.800 0.072 0.000 1.090 115 F CA 1.576 59.629 58.000 0.088 0.000 1.293 115 F CB -0.646 38.399 39.000 0.075 0.000 1.013 115 F HN 0.166 nan 8.300 nan 0.000 0.486 116 R N 0.461 121.096 120.500 0.225 0.000 2.088 116 R HA -0.157 4.184 4.340 0.002 0.000 0.232 116 R C 1.562 177.921 176.300 0.098 0.000 1.136 116 R CA 1.770 57.950 56.100 0.134 0.000 0.926 116 R CB -0.733 29.622 30.300 0.093 0.000 0.837 116 R HN 0.241 nan 8.270 nan 0.000 0.429 117 D N -0.011 120.441 120.400 0.087 0.000 2.378 117 D HA -0.038 4.603 4.640 0.002 0.000 0.227 117 D C -0.026 176.314 176.300 0.067 0.000 1.012 117 D CA 0.765 54.805 54.000 0.068 0.000 0.905 117 D CB 0.036 40.873 40.800 0.061 0.000 0.895 117 D HN 0.123 nan 8.370 nan 0.000 0.532 118 T N 1.161 115.756 114.554 0.070 0.000 2.786 118 T HA 0.141 4.492 4.350 0.002 0.000 0.283 118 T C -0.022 174.677 174.700 -0.002 0.000 0.992 118 T CA -0.673 61.438 62.100 0.020 0.000 0.954 118 T CB 2.458 71.340 68.868 0.023 0.000 0.934 118 T HN -0.108 nan 8.240 nan 0.000 0.440 119 E N 1.487 121.670 120.200 -0.028 0.000 2.313 119 E HA 0.402 4.753 4.350 0.002 0.000 0.276 119 E C 1.125 177.708 176.600 -0.028 0.000 1.031 119 E CA 0.610 57.003 56.400 -0.013 0.000 0.857 119 E CB 1.096 30.784 29.700 -0.021 0.000 1.040 119 E HN 1.035 nan 8.360 nan 0.000 0.408 120 G N 3.253 112.068 108.800 0.025 0.000 2.175 120 G HA2 -0.254 3.707 3.960 0.002 0.000 0.244 120 G HA3 -0.254 3.707 3.960 0.002 0.000 0.244 120 G C -0.243 174.704 174.900 0.080 0.000 0.982 120 G CA 0.151 45.280 45.100 0.048 0.000 0.641 120 G HN 0.398 nan 8.290 nan 0.000 0.527 121 L N 1.447 122.704 121.223 0.056 0.000 2.316 121 L HA 0.743 5.084 4.340 0.002 0.000 0.280 121 L C -0.300 176.696 176.870 0.211 0.000 1.006 121 L CA -0.858 54.008 54.840 0.044 0.000 0.836 121 L CB 1.417 43.372 42.059 -0.173 0.000 1.221 121 L HN 0.249 nan 8.230 nan 0.000 0.418 122 E N 3.215 123.611 120.200 0.327 0.000 2.222 122 E HA 0.342 4.693 4.350 0.002 0.000 0.267 122 E C -1.637 175.162 176.600 0.331 0.000 0.884 122 E CA -0.695 55.886 56.400 0.303 0.000 0.764 122 E CB 2.249 32.061 29.700 0.187 0.000 1.169 122 E HN 0.370 nan 8.360 nan 0.000 0.413 123 F N 3.269 123.181 119.950 -0.064 0.000 2.421 123 F HA 0.514 5.042 4.527 0.002 0.000 0.337 123 F C -1.363 174.124 175.800 -0.521 0.000 1.105 123 F CA -0.859 56.922 58.000 -0.365 0.000 1.049 123 F CB 0.519 38.969 39.000 -0.917 0.000 1.139 123 F HN 0.335 nan 8.300 nan 0.000 0.479 124 F N 7.100 126.396 119.950 -1.091 0.000 2.577 124 F HA 0.370 4.898 4.527 0.002 0.000 0.344 124 F C -0.742 174.469 175.800 -0.983 0.000 1.145 124 F CA -0.817 56.710 58.000 -0.788 0.000 0.996 124 F CB 1.443 40.218 39.000 -0.376 0.000 1.248 124 F HN 0.281 nan 8.300 nan 0.000 0.447 125 L N 3.972 124.831 121.223 -0.607 0.000 2.418 125 L HA 0.708 5.049 4.340 0.002 0.000 0.274 125 L C 0.359 177.129 176.870 -0.167 0.000 1.135 125 L CA 0.943 55.576 54.840 -0.345 0.000 0.870 125 L CB -0.134 41.859 42.059 -0.109 0.000 1.154 125 L HN 0.797 nan 8.230 nan 0.000 0.462 126 G N 2.895 111.571 108.800 -0.207 0.000 2.369 126 G HA2 -0.015 3.946 3.960 0.002 0.000 0.293 126 G HA3 -0.015 3.946 3.960 0.002 0.000 0.293 126 G C -1.997 172.731 174.900 -0.287 0.000 1.301 126 G CA -0.969 44.053 45.100 -0.130 0.000 0.913 126 G HN 0.479 nan 8.290 nan 0.000 0.540 127 W N 0.245 121.464 121.300 -0.136 0.000 2.316 127 W HA 0.607 5.268 4.660 0.002 0.000 0.321 127 W C 0.729 177.179 176.519 -0.115 0.000 1.203 127 W CA 0.776 58.031 57.345 -0.149 0.000 1.214 127 W CB 1.882 31.238 29.460 -0.173 0.000 1.169 127 W HN 0.877 nan 8.180 nan 0.000 0.561 128 G N 1.214 110.049 108.800 0.059 0.000 2.482 128 G HA2 0.736 4.697 3.960 0.002 0.000 0.317 128 G HA3 0.736 4.697 3.960 0.002 0.000 0.317 128 G C -1.150 173.770 174.900 0.033 0.000 1.241 128 G CA -0.752 44.352 45.100 0.008 0.000 0.967 128 G HN 0.438 nan 8.290 nan 0.000 0.482 129 S N -0.061 115.645 115.700 0.009 0.000 2.625 129 S HA 0.635 5.106 4.470 0.002 0.000 0.271 129 S C -1.461 173.134 174.600 -0.008 0.000 1.161 129 S CA -0.860 57.345 58.200 0.008 0.000 0.820 129 S CB 1.460 64.666 63.200 0.011 0.000 1.137 129 S HN 0.429 nan 8.310 nan 0.000 0.470 130 L N 1.767 122.986 121.223 -0.007 0.000 2.292 130 L HA 0.552 4.893 4.340 0.002 0.000 0.284 130 L C 1.447 178.308 176.870 -0.014 0.000 1.065 130 L CA 0.026 54.858 54.840 -0.013 0.000 0.806 130 L CB 0.849 42.901 42.059 -0.012 0.000 1.175 130 L HN 1.046 nan 8.230 nan 0.000 0.431 131 E N 1.460 121.651 120.200 -0.016 0.000 2.079 131 E HA 0.066 4.417 4.350 0.002 0.000 0.191 131 E C 0.257 176.848 176.600 -0.015 0.000 0.961 131 E CA 0.725 57.116 56.400 -0.016 0.000 0.823 131 E CB 0.509 30.199 29.700 -0.017 0.000 0.789 131 E HN 0.714 nan 8.360 nan 0.000 0.459 132 S N -1.254 114.436 115.700 -0.016 0.000 2.720 132 S HA 0.222 4.693 4.470 0.002 0.000 0.287 132 S C 0.322 174.911 174.600 -0.019 0.000 1.168 132 S CA -0.465 57.725 58.200 -0.016 0.000 0.832 132 S CB 1.045 64.236 63.200 -0.015 0.000 1.166 132 S HN 0.248 nan 8.310 nan 0.000 0.493 133 K N 0.395 120.782 120.400 -0.022 0.000 2.519 133 K HA -0.014 4.307 4.320 0.002 0.000 0.196 133 K C 0.461 177.045 176.600 -0.027 0.000 1.041 133 K CA 1.564 57.834 56.287 -0.028 0.000 0.954 133 K CB -0.802 31.679 32.500 -0.032 0.000 0.774 133 K HN 0.671 nan 8.250 nan 0.000 0.480 134 N N 0.178 118.867 118.700 -0.019 0.000 2.167 134 N HA 0.097 4.838 4.740 0.002 0.000 0.234 134 N C -1.103 174.404 175.510 -0.005 0.000 1.312 134 N CA -0.402 52.640 53.050 -0.014 0.000 0.861 134 N CB 1.352 39.827 38.487 -0.019 0.000 1.217 134 N HN -0.106 nan 8.380 nan 0.000 0.504 135 V N 1.815 121.723 119.914 -0.010 0.000 2.483 135 V HA 0.402 4.523 4.120 0.002 0.000 0.297 135 V C -0.397 175.686 176.094 -0.019 0.000 1.027 135 V CA -0.695 61.598 62.300 -0.011 0.000 0.855 135 V CB 2.201 34.016 31.823 -0.013 0.000 0.995 135 V HN -0.094 nan 8.190 nan 0.000 0.424 136 V N 4.809 124.706 119.914 -0.028 0.000 2.487 136 V HA 0.519 4.640 4.120 0.002 0.000 0.298 136 V C -0.241 175.811 176.094 -0.069 0.000 1.028 136 V CA -0.791 61.482 62.300 -0.046 0.000 0.860 136 V CB 1.932 33.720 31.823 -0.058 0.000 0.991 136 V HN 0.821 nan 8.190 nan 0.000 0.427 137 N N 2.637 121.304 118.700 -0.055 0.000 2.399 137 N HA 0.524 5.265 4.740 0.002 0.000 0.295 137 N C -0.887 174.589 175.510 -0.056 0.000 1.048 137 N CA -0.325 52.692 53.050 -0.056 0.000 0.886 137 N CB 2.538 41.007 38.487 -0.030 0.000 1.185 137 N HN 0.417 nan 8.380 nan 0.000 0.487 138 V N 3.225 123.096 119.914 -0.072 0.000 2.328 138 V HA 0.405 4.526 4.120 0.002 0.000 0.278 138 V C 0.666 176.762 176.094 0.003 0.000 1.021 138 V CA -0.595 61.676 62.300 -0.048 0.000 0.838 138 V CB 0.792 32.558 31.823 -0.095 0.000 0.999 138 V HN 0.451 nan 8.190 nan 0.000 0.447 139 R N 2.525 123.057 120.500 0.053 0.000 2.782 139 R HA 0.468 4.809 4.340 0.002 0.000 0.258 139 R C 0.678 177.047 176.300 0.115 0.000 1.055 139 R CA -0.774 55.361 56.100 0.058 0.000 1.065 139 R CB 1.680 32.000 30.300 0.033 0.000 1.172 139 R HN 0.696 nan 8.270 nan 0.000 0.510 140 E N 0.234 120.486 120.200 0.086 0.000 2.481 140 E HA -0.021 4.330 4.350 0.002 0.000 0.195 140 E C 0.431 177.119 176.600 0.146 0.000 1.047 140 E CA 0.391 56.867 56.400 0.127 0.000 0.867 140 E CB 0.361 30.108 29.700 0.079 0.000 0.858 140 E HN 0.474 nan 8.360 nan 0.000 0.513 141 S N -1.208 114.478 115.700 -0.023 0.000 2.671 141 S HA 0.561 5.032 4.470 0.002 0.000 0.277 141 S C 0.485 174.633 174.600 -0.754 0.000 1.165 141 S CA -0.267 57.676 58.200 -0.429 0.000 0.822 141 S CB 1.533 64.569 63.200 -0.272 0.000 1.150 141 S HN -0.045 nan 8.310 nan 0.000 0.479 142 A N 0.229 122.296 122.820 -1.255 0.000 2.121 142 A HA 0.168 4.489 4.320 0.002 0.000 0.218 142 A C 0.679 177.997 177.584 -0.442 0.000 1.154 142 A CA 1.200 52.635 52.037 -1.004 0.000 0.679 142 A CB -1.045 17.235 19.000 -1.200 0.000 0.795 142 A HN 0.825 nan 8.150 nan 0.000 0.458 143 D N 0.043 120.235 120.400 -0.347 0.000 2.343 143 D HA 0.208 4.849 4.640 0.002 0.000 0.255 143 D C -1.524 174.696 176.300 -0.135 0.000 1.187 143 D CA -2.089 51.793 54.000 -0.196 0.000 0.875 143 D CB 1.072 41.779 40.800 -0.154 0.000 1.136 143 D HN 0.068 nan 8.370 nan 0.000 0.469 144 P HA -0.085 nan 4.420 nan 0.000 0.236 144 P C 0.411 177.681 177.300 -0.050 0.000 1.172 144 P CA 0.503 63.565 63.100 -0.063 0.000 0.759 144 P CB 0.273 31.942 31.700 -0.051 0.000 0.843 145 A N 0.038 122.824 122.820 -0.057 0.000 2.014 145 A HA 0.111 4.432 4.320 0.002 0.000 0.210 145 A C 1.349 178.910 177.584 -0.039 0.000 1.188 145 A CA 0.373 52.385 52.037 -0.043 0.000 0.731 145 A CB -0.979 17.997 19.000 -0.042 0.000 0.858 145 A HN 0.331 nan 8.150 nan 0.000 0.464 146 S N 0.287 115.956 115.700 -0.052 0.000 2.553 146 S HA 0.326 4.797 4.470 0.002 0.000 0.271 146 S C 0.582 175.168 174.600 -0.022 0.000 1.362 146 S CA -0.243 57.933 58.200 -0.041 0.000 1.010 146 S CB 0.166 63.331 63.200 -0.058 0.000 0.865 146 S HN 1.348 nan 8.310 nan 0.000 0.543 147 A N 1.839 124.654 122.820 -0.009 0.000 2.522 147 A HA 0.402 4.723 4.320 0.002 0.000 0.256 147 A C 0.393 177.980 177.584 0.006 0.000 1.086 147 A CA -0.563 51.474 52.037 0.000 0.000 0.763 147 A CB -0.571 18.433 19.000 0.007 0.000 1.024 147 A HN 0.861 nan 8.150 nan 0.000 0.502 148 V N 3.473 123.388 119.914 0.001 0.000 2.763 148 V HA 0.015 4.136 4.120 0.002 0.000 0.306 148 V C 1.319 177.418 176.094 0.008 0.000 1.059 148 V CA 1.389 63.689 62.300 0.000 0.000 1.138 148 V CB 0.956 32.775 31.823 -0.006 0.000 0.940 148 V HN 1.044 nan 8.190 nan 0.000 0.489 149 K N 2.085 122.491 120.400 0.010 0.000 2.477 149 K HA 0.493 4.814 4.320 0.002 0.000 0.208 149 K C -0.288 176.325 176.600 0.022 0.000 1.117 149 K CA -0.385 55.916 56.287 0.023 0.000 1.039 149 K CB 1.128 33.650 32.500 0.037 0.000 0.937 149 K HN 0.493 nan 8.250 nan 0.000 0.570 150 E N 1.069 121.262 120.200 -0.011 0.000 2.401 150 E HA 0.252 4.603 4.350 0.002 0.000 0.283 150 E C -1.750 174.805 176.600 -0.074 0.000 1.053 150 E CA -0.459 55.913 56.400 -0.046 0.000 0.842 150 E CB 2.087 31.713 29.700 -0.123 0.000 1.222 150 E HN 0.160 nan 8.360 nan 0.000 0.429 151 R N 2.352 122.811 120.500 -0.067 0.000 2.468 151 R HA 0.484 4.825 4.340 0.002 0.000 0.302 151 R C -0.872 175.396 176.300 -0.052 0.000 1.041 151 R CA -0.352 55.715 56.100 -0.055 0.000 0.899 151 R CB 0.560 30.843 30.300 -0.027 0.000 1.167 151 R HN 0.360 nan 8.270 nan 0.000 0.483 152 L N 2.933 124.113 121.223 -0.071 0.000 2.282 152 L HA 0.483 4.824 4.340 0.002 0.000 0.288 152 L C -0.084 176.812 176.870 0.043 0.000 1.033 152 L CA -0.623 54.218 54.840 0.002 0.000 0.807 152 L CB 1.816 43.814 42.059 -0.102 0.000 1.209 152 L HN 0.476 nan 8.230 nan 0.000 0.423 153 E N 1.573 121.826 120.200 0.088 0.000 2.151 153 E HA 0.540 4.891 4.350 0.002 0.000 0.275 153 E C -0.724 175.941 176.600 0.107 0.000 0.936 153 E CA -0.161 56.273 56.400 0.058 0.000 0.777 153 E CB 2.000 31.713 29.700 0.021 0.000 1.108 153 E HN 0.557 nan 8.360 nan 0.000 0.401 154 T N 1.216 115.816 114.554 0.076 0.000 2.821 154 T HA 0.143 4.494 4.350 0.002 0.000 0.306 154 T C 0.110 174.818 174.700 0.013 0.000 1.313 154 T CA -0.548 61.611 62.100 0.098 0.000 1.012 154 T CB 1.656 70.612 68.868 0.146 0.000 1.298 154 T HN 0.556 nan 8.240 nan 0.000 0.502 155 E N -0.130 120.041 120.200 -0.047 0.000 2.190 155 E HA 0.049 4.400 4.350 0.002 0.000 0.191 155 E C -0.165 176.222 176.600 -0.355 0.000 0.978 155 E CA 0.332 56.577 56.400 -0.258 0.000 0.839 155 E CB 0.246 29.690 29.700 -0.426 0.000 0.787 155 E HN 0.574 nan 8.360 nan 0.000 0.473 156 H N -0.527 118.655 119.070 0.186 0.000 2.637 156 H HA 0.437 4.994 4.556 0.002 0.000 0.363 156 H C -0.714 174.723 175.328 0.182 0.000 1.131 156 H CA -0.588 55.593 56.048 0.222 0.000 1.183 156 H CB 1.491 31.502 29.762 0.414 0.000 1.637 156 H HN 0.005 nan 8.280 nan 0.000 0.531 157 I N 3.130 123.838 120.570 0.230 0.000 2.498 157 I HA 0.143 4.314 4.170 0.002 0.000 0.290 157 I C -0.948 175.274 176.117 0.174 0.000 1.032 157 I CA -0.860 60.525 61.300 0.142 0.000 1.073 157 I CB 2.455 40.477 38.000 0.036 0.000 1.251 157 I HN 0.148 nan 8.210 nan 0.000 0.426 158 L N 7.671 129.013 121.223 0.198 0.000 2.356 158 L HA 0.575 4.916 4.340 0.002 0.000 0.277 158 L C -1.187 175.763 176.870 0.133 0.000 0.996 158 L CA -0.307 54.665 54.840 0.220 0.000 0.822 158 L CB 1.461 43.661 42.059 0.235 0.000 1.256 158 L HN 0.402 nan 8.230 nan 0.000 0.413 159 L N 5.698 126.989 121.223 0.113 0.000 2.276 159 L HA 0.737 5.078 4.340 0.002 0.000 0.286 159 L C 0.416 177.341 176.870 0.092 0.000 1.061 159 L CA -0.356 54.533 54.840 0.082 0.000 0.807 159 L CB 1.377 43.474 42.059 0.062 0.000 1.177 159 L HN 0.850 nan 8.230 nan 0.000 0.429 160 A N 0.994 123.864 122.820 0.084 0.000 2.897 160 A HA 0.215 4.536 4.320 0.002 0.000 0.230 160 A C 0.930 178.562 177.584 0.080 0.000 0.896 160 A CA -0.231 51.860 52.037 0.090 0.000 1.114 160 A CB 0.067 19.128 19.000 0.102 0.000 1.230 160 A HN 0.697 nan 8.150 nan 0.000 0.481 161 S N -0.512 115.230 115.700 0.070 0.000 2.603 161 S HA 0.376 4.847 4.470 0.002 0.000 0.229 161 S C 1.373 176.029 174.600 0.094 0.000 0.972 161 S CA 0.738 58.975 58.200 0.062 0.000 0.935 161 S CB -0.641 62.588 63.200 0.048 0.000 0.769 161 S HN 2.217 nan 8.310 nan 0.000 0.536 162 G N 1.468 110.335 108.800 0.112 0.000 2.641 162 G HA2 -0.172 3.789 3.960 0.002 0.000 0.254 162 G HA3 -0.172 3.789 3.960 0.002 0.000 0.254 162 G C -0.093 174.911 174.900 0.173 0.000 1.315 162 G CA -0.114 45.073 45.100 0.146 0.000 0.907 162 G HN 1.442 nan 8.290 nan 0.000 0.572 163 S N -1.491 114.343 115.700 0.223 0.000 2.806 163 S HA 0.861 5.332 4.470 0.002 0.000 0.315 163 S C -0.612 174.243 174.600 0.425 0.000 1.127 163 S CA 0.034 58.390 58.200 0.259 0.000 0.918 163 S CB 2.632 65.954 63.200 0.203 0.000 1.240 163 S HN 1.661 nan 8.310 nan 0.000 0.552 164 W N 0.475 121.842 121.300 0.112 0.000 3.213 164 W HA 0.400 5.061 4.660 0.002 0.000 0.318 164 W C -3.332 173.253 176.519 0.110 0.000 1.248 164 W CA -2.106 55.309 57.345 0.117 0.000 1.187 164 W CB 1.558 31.098 29.460 0.132 0.000 1.403 164 W HN 0.480 nan 8.180 nan 0.000 0.556 165 P HA -0.039 nan 4.420 nan 0.000 0.268 165 P C -1.044 176.302 177.300 0.077 0.000 1.208 165 P CA 0.731 63.754 63.100 -0.129 0.000 0.777 165 P CB 0.394 31.893 31.700 -0.334 0.000 0.875 166 H N 3.108 122.184 119.070 0.010 0.000 2.504 166 H HA 0.447 5.004 4.556 0.002 0.000 0.322 166 H C -0.839 174.504 175.328 0.024 0.000 1.055 166 H CA -0.521 55.560 56.048 0.055 0.000 1.231 166 H CB 0.407 30.205 29.762 0.059 0.000 1.417 166 H HN 0.125 nan 8.280 nan 0.000 0.472 167 M N 7.395 126.690 119.600 -0.509 0.000 2.149 167 M HA 0.292 4.773 4.480 0.002 0.000 0.342 167 M C -2.457 173.502 176.300 -0.568 0.000 1.068 167 M CA -2.680 52.373 55.300 -0.412 0.000 0.991 167 M CB 0.970 33.470 32.600 -0.166 0.000 1.596 167 M HN 0.590 nan 8.290 nan 0.000 0.439 168 P HA 0.128 nan 4.420 nan 0.000 0.272 168 P C -0.385 176.849 177.300 -0.108 0.000 1.223 168 P CA -0.265 62.709 63.100 -0.212 0.000 0.784 168 P CB 0.542 32.192 31.700 -0.083 0.000 0.923 169 N N 1.731 120.411 118.700 -0.035 0.000 3.124 169 N HA 0.177 4.918 4.740 0.002 0.000 0.284 169 N C -0.198 175.294 175.510 -0.029 0.000 1.209 169 N CA -0.340 52.695 53.050 -0.025 0.000 1.149 169 N CB -1.151 37.338 38.487 0.004 0.000 1.434 169 N HN 0.343 nan 8.380 nan 0.000 0.529 170 I N -2.085 118.455 120.570 -0.051 0.000 2.797 170 I HA 0.732 4.903 4.170 0.002 0.000 0.307 170 I C -2.382 173.693 176.117 -0.071 0.000 1.033 170 I CA -2.890 58.378 61.300 -0.053 0.000 1.071 170 I CB 1.778 39.741 38.000 -0.061 0.000 1.255 170 I HN -0.006 nan 8.210 nan 0.000 0.445 171 P HA 0.216 nan 4.420 nan 0.000 0.266 171 P C 0.616 177.840 177.300 -0.128 0.000 1.215 171 P CA 0.657 63.706 63.100 -0.086 0.000 0.763 171 P CB 0.709 32.371 31.700 -0.064 0.000 0.806 172 G N 3.307 111.990 108.800 -0.195 0.000 2.176 172 G HA2 -0.304 3.657 3.960 0.002 0.000 0.232 172 G HA3 -0.304 3.657 3.960 0.002 0.000 0.232 172 G C 0.783 175.509 174.900 -0.291 0.000 0.986 172 G CA 0.063 44.957 45.100 -0.343 0.000 0.643 172 G HN 0.523 nan 8.290 nan 0.000 0.522 173 I N 2.028 122.491 120.570 -0.178 0.000 2.502 173 I HA -0.119 4.052 4.170 0.002 0.000 0.258 173 I C 2.582 178.637 176.117 -0.104 0.000 1.172 173 I CA 2.333 63.559 61.300 -0.123 0.000 1.430 173 I CB -0.028 37.912 38.000 -0.101 0.000 1.086 173 I HN 0.550 nan 8.210 nan 0.000 0.440 174 E N -0.762 119.345 120.200 -0.154 0.000 2.338 174 E HA -0.247 4.104 4.350 0.002 0.000 0.197 174 E C 1.230 177.878 176.600 0.080 0.000 1.007 174 E CA 1.490 57.851 56.400 -0.064 0.000 0.849 174 E CB -0.843 28.808 29.700 -0.081 0.000 0.774 174 E HN 0.705 nan 8.360 nan 0.000 0.506 175 H N -0.619 118.433 119.070 -0.029 0.000 2.539 175 H HA 0.220 4.776 4.556 0.002 0.000 0.269 175 H C 0.317 175.616 175.328 -0.048 0.000 0.980 175 H CA -0.648 55.381 56.048 -0.032 0.000 1.152 175 H CB 0.421 30.164 29.762 -0.032 0.000 1.407 175 H HN 0.127 nan 8.280 nan 0.000 0.564 176 C N 1.282 120.608 119.300 0.043 0.000 2.407 176 C HA 0.573 5.034 4.460 0.002 0.000 0.366 176 C C 0.606 175.571 174.990 -0.041 0.000 1.213 176 C CA -0.911 58.091 59.018 -0.026 0.000 2.011 176 C CB 1.303 29.003 27.740 -0.066 0.000 2.306 176 C HN 0.388 nan 8.230 nan 0.000 0.527 177 I N -0.198 120.322 120.570 -0.083 0.000 3.108 177 I HA 0.845 5.016 4.170 0.002 0.000 0.312 177 I C -0.017 176.002 176.117 -0.164 0.000 1.095 177 I CA -0.219 61.020 61.300 -0.103 0.000 1.000 177 I CB 1.968 39.905 38.000 -0.105 0.000 1.229 177 I HN 0.706 nan 8.210 nan 0.000 0.454 178 S N 0.518 116.088 115.700 -0.217 0.000 2.776 178 S HA 0.377 4.848 4.470 0.002 0.000 0.306 178 S C 1.031 175.413 174.600 -0.364 0.000 1.114 178 S CA 0.061 58.093 58.200 -0.280 0.000 0.973 178 S CB 1.066 64.072 63.200 -0.323 0.000 1.250 178 S HN 0.894 nan 8.310 nan 0.000 0.549 179 S N 0.718 116.176 115.700 -0.403 0.000 2.399 179 S HA -0.185 4.286 4.470 0.002 0.000 0.231 179 S C 1.383 175.750 174.600 -0.388 0.000 1.022 179 S CA 1.363 59.243 58.200 -0.534 0.000 0.983 179 S CB -1.398 61.589 63.200 -0.354 0.000 0.803 179 S HN 0.753 nan 8.310 nan 0.000 0.480 180 N N 1.962 120.448 118.700 -0.356 0.000 2.011 180 N HA -0.187 4.554 4.740 0.002 0.000 0.199 180 N C 1.738 177.070 175.510 -0.296 0.000 1.047 180 N CA 1.825 54.617 53.050 -0.429 0.000 0.863 180 N CB -0.326 37.474 38.487 -1.145 0.000 1.056 180 N HN 0.433 nan 8.380 nan 0.000 0.427 181 E N 0.766 120.742 120.200 -0.374 0.000 2.097 181 E HA -0.178 4.173 4.350 0.002 0.000 0.196 181 E C 1.949 178.606 176.600 0.094 0.000 1.000 181 E CA 1.187 57.585 56.400 -0.003 0.000 0.804 181 E CB -0.373 29.319 29.700 -0.014 0.000 0.740 181 E HN 0.417 nan 8.360 nan 0.000 0.454 182 A N 0.147 122.891 122.820 -0.127 0.000 1.997 182 A HA -0.203 4.118 4.320 0.002 0.000 0.221 182 A C 1.735 179.286 177.584 -0.056 0.000 1.172 182 A CA 1.377 53.325 52.037 -0.149 0.000 0.645 182 A CB -0.842 17.809 19.000 -0.581 0.000 0.813 182 A HN 0.277 nan 8.150 nan 0.000 0.454 183 F N -2.499 117.444 119.950 -0.013 0.000 2.748 183 F HA 0.044 4.572 4.527 0.002 0.000 0.299 183 F C 1.045 176.531 175.800 -0.524 0.000 1.154 183 F CA 0.689 58.529 58.000 -0.266 0.000 1.446 183 F CB -0.199 38.517 39.000 -0.474 0.000 1.112 183 F HN 0.319 nan 8.300 nan 0.000 0.584 184 Y N -0.951 119.558 120.300 0.349 0.000 2.588 184 Y HA 0.319 4.871 4.550 0.002 0.000 0.247 184 Y C 0.511 176.594 175.900 0.306 0.000 1.157 184 Y CA -0.965 57.319 58.100 0.308 0.000 1.215 184 Y CB -0.289 38.367 38.460 0.327 0.000 1.245 184 Y HN -0.245 nan 8.280 nan 0.000 0.534 185 L N 4.329 125.826 121.223 0.456 0.000 2.540 185 L HA -0.016 4.325 4.340 0.002 0.000 0.276 185 L C -1.117 176.061 176.870 0.513 0.000 1.212 185 L CA -0.856 54.228 54.840 0.408 0.000 0.893 185 L CB 0.621 42.864 42.059 0.305 0.000 1.138 185 L HN 0.011 nan 8.230 nan 0.000 0.491 186 P HA -0.019 nan 4.420 nan 0.000 0.227 186 P C -0.044 177.419 177.300 0.272 0.000 1.161 186 P CA 0.995 64.264 63.100 0.281 0.000 0.788 186 P CB 0.633 32.434 31.700 0.168 0.000 0.822 187 E N -0.102 120.156 120.200 0.096 0.000 2.366 187 E HA 0.318 4.669 4.350 0.002 0.000 0.278 187 E C -2.875 173.420 176.600 -0.510 0.000 0.923 187 E CA -2.258 54.084 56.400 -0.097 0.000 0.761 187 E CB 2.647 32.317 29.700 -0.050 0.000 1.231 187 E HN -0.003 nan 8.360 nan 0.000 0.443 188 P HA 0.236 nan 4.420 nan 0.000 0.282 188 P C -2.560 174.495 177.300 -0.408 0.000 1.262 188 P CA -1.472 61.149 63.100 -0.799 0.000 0.773 188 P CB -0.006 31.375 31.700 -0.532 0.000 0.879 189 P HA 0.055 nan 4.420 nan 0.000 0.267 189 P C 1.033 178.213 177.300 -0.201 0.000 1.200 189 P CA -0.048 62.866 63.100 -0.311 0.000 0.772 189 P CB 0.758 32.205 31.700 -0.423 0.000 0.855 190 R N 2.732 123.158 120.500 -0.124 0.000 2.066 190 R HA 0.074 4.415 4.340 0.002 0.000 0.224 190 R C 0.167 176.440 176.300 -0.045 0.000 1.122 190 R CA 0.693 56.753 56.100 -0.067 0.000 0.974 190 R CB -0.008 30.264 30.300 -0.046 0.000 0.871 190 R HN 0.250 nan 8.270 nan 0.000 0.435 191 R N 1.389 121.870 120.500 -0.032 0.000 2.337 191 R HA 0.346 4.687 4.340 0.002 0.000 0.319 191 R C -1.223 175.120 176.300 0.071 0.000 0.954 191 R CA -0.477 55.655 56.100 0.054 0.000 0.840 191 R CB 2.395 32.738 30.300 0.072 0.000 1.164 191 R HN 0.218 nan 8.270 nan 0.000 0.472 192 V N 3.311 123.225 119.914 0.001 0.000 2.769 192 V HA 0.716 4.837 4.120 0.002 0.000 0.312 192 V C -1.554 174.409 176.094 -0.217 0.000 1.061 192 V CA -1.031 61.160 62.300 -0.182 0.000 0.931 192 V CB 1.952 33.464 31.823 -0.519 0.000 1.010 192 V HN 0.620 nan 8.190 nan 0.000 0.433 193 L N 5.090 126.039 121.223 -0.457 0.000 2.356 193 L HA 0.865 5.206 4.340 0.002 0.000 0.277 193 L C 0.027 176.708 176.870 -0.316 0.000 0.996 193 L CA 0.297 54.769 54.840 -0.614 0.000 0.822 193 L CB 2.128 43.422 42.059 -1.275 0.000 1.256 193 L HN 1.056 nan 8.230 nan 0.000 0.413 194 T N 2.059 116.516 114.554 -0.162 0.000 2.797 194 T HA 0.724 5.075 4.350 0.002 0.000 0.279 194 T C -0.537 174.125 174.700 -0.063 0.000 0.991 194 T CA -0.727 61.329 62.100 -0.072 0.000 0.979 194 T CB 1.415 70.305 68.868 0.036 0.000 0.943 194 T HN 0.337 nan 8.240 nan 0.000 0.444 195 V N 2.813 122.690 119.914 -0.062 0.000 2.347 195 V HA 0.864 4.985 4.120 0.002 0.000 0.280 195 V C 0.704 176.806 176.094 0.014 0.000 1.021 195 V CA 0.107 62.400 62.300 -0.011 0.000 0.847 195 V CB 0.522 32.327 31.823 -0.030 0.000 0.990 195 V HN 1.509 nan 8.190 nan 0.000 0.444 196 G N 3.219 112.060 108.800 0.068 0.000 2.306 196 G HA2 0.364 4.325 3.960 0.002 0.000 0.340 196 G HA3 0.364 4.325 3.960 0.002 0.000 0.340 196 G C 0.223 175.086 174.900 -0.061 0.000 1.630 196 G CA -0.221 44.909 45.100 0.049 0.000 0.937 196 G HN 0.946 nan 8.290 nan 0.000 0.693 197 G N -0.307 108.306 108.800 -0.311 0.000 2.887 197 G HA2 0.539 4.500 3.960 0.002 0.000 0.211 197 G HA3 0.539 4.500 3.960 0.002 0.000 0.211 197 G C 1.071 175.738 174.900 -0.389 0.000 1.152 197 G CA 1.211 45.895 45.100 -0.692 0.000 0.769 197 G HN 1.343 nan 8.290 nan 0.000 0.541 198 G N 0.152 108.820 108.800 -0.219 0.000 2.653 198 G HA2 0.329 4.290 3.960 0.002 0.000 0.265 198 G HA3 0.329 4.290 3.960 0.002 0.000 0.265 198 G C 0.896 175.763 174.900 -0.055 0.000 1.237 198 G CA -0.070 44.982 45.100 -0.079 0.000 0.946 198 G HN 0.255 nan 8.290 nan 0.000 0.522 199 F N -0.329 119.589 119.950 -0.054 0.000 2.065 199 F HA -0.162 4.366 4.527 0.001 0.000 0.298 199 F C 2.295 178.103 175.800 0.013 0.000 1.112 199 F CA 1.635 59.608 58.000 -0.045 0.000 1.212 199 F CB -0.728 38.276 39.000 0.006 0.000 0.975 199 F HN 0.230 nan 8.300 nan 0.000 0.476 200 I N 0.408 120.520 120.570 -0.763 0.000 2.145 200 I HA -0.362 3.809 4.170 0.002 0.000 0.244 200 I C 2.902 179.003 176.117 -0.027 0.000 1.075 200 I CA 1.870 62.944 61.300 -0.376 0.000 1.332 200 I CB -0.911 36.830 38.000 -0.431 0.000 1.033 200 I HN 0.468 nan 8.210 nan 0.000 0.410 201 S N 0.445 116.097 115.700 -0.081 0.000 2.348 201 S HA -0.152 4.319 4.470 0.002 0.000 0.221 201 S C 2.098 176.712 174.600 0.024 0.000 1.033 201 S CA 1.719 59.912 58.200 -0.011 0.000 1.010 201 S CB -0.316 62.853 63.200 -0.052 0.000 0.891 201 S HN 0.235 nan 8.310 nan 0.000 0.442 202 V N 2.174 122.076 119.914 -0.020 0.000 2.287 202 V HA -0.196 3.925 4.120 0.002 0.000 0.248 202 V C 2.470 178.559 176.094 -0.008 0.000 1.053 202 V CA 2.298 64.585 62.300 -0.021 0.000 1.027 202 V CB -0.972 30.816 31.823 -0.059 0.000 0.646 202 V HN 0.554 nan 8.190 nan 0.000 0.447 203 E N -0.410 119.785 120.200 -0.009 0.000 2.058 203 E HA -0.223 4.128 4.350 0.002 0.000 0.194 203 E C 2.122 178.607 176.600 -0.192 0.000 0.997 203 E CA 1.662 58.016 56.400 -0.077 0.000 0.801 203 E CB -0.301 29.361 29.700 -0.063 0.000 0.746 203 E HN 0.583 nan 8.360 nan 0.000 0.450 204 F N 1.007 120.858 119.950 -0.165 0.000 2.171 204 F HA -0.150 4.378 4.527 0.002 0.000 0.300 204 F C 2.474 178.123 175.800 -0.251 0.000 1.090 204 F CA 1.058 58.858 58.000 -0.333 0.000 1.293 204 F CB -0.469 38.307 39.000 -0.373 0.000 1.013 204 F HN 0.003 nan 8.300 nan 0.000 0.486 205 A N 0.201 123.089 122.820 0.113 0.000 1.940 205 A HA -0.123 4.198 4.320 0.002 0.000 0.219 205 A C 2.569 180.210 177.584 0.094 0.000 1.176 205 A CA 1.875 54.005 52.037 0.154 0.000 0.631 205 A CB -1.608 17.449 19.000 0.096 0.000 0.814 205 A HN 0.412 nan 8.150 nan 0.000 0.446 206 G N -0.012 108.799 108.800 0.018 0.000 2.421 206 G HA2 -0.186 3.775 3.960 0.002 0.000 0.216 206 G HA3 -0.186 3.775 3.960 0.002 0.000 0.216 206 G C 1.537 176.452 174.900 0.025 0.000 1.171 206 G CA 1.101 46.207 45.100 0.009 0.000 0.775 206 G HN 0.483 nan 8.290 nan 0.000 0.543 207 I N -0.121 120.416 120.570 -0.056 0.000 2.142 207 I HA -0.138 4.033 4.170 0.002 0.000 0.240 207 I C 2.480 178.699 176.117 0.171 0.000 1.078 207 I CA 1.023 62.316 61.300 -0.011 0.000 1.343 207 I CB -0.348 37.478 38.000 -0.289 0.000 1.046 207 I HN 0.044 nan 8.210 nan 0.000 0.405 208 F N 1.060 121.135 119.950 0.208 0.000 2.171 208 F HA -0.197 4.331 4.527 0.002 0.000 0.300 208 F C 2.311 178.183 175.800 0.121 0.000 1.090 208 F CA 1.479 59.566 58.000 0.144 0.000 1.293 208 F CB -1.272 37.758 39.000 0.050 0.000 1.013 208 F HN 0.159 nan 8.300 nan 0.000 0.486 209 N N 0.250 119.110 118.700 0.265 0.000 2.289 209 N HA -0.125 4.616 4.740 0.002 0.000 0.184 209 N C 1.759 177.343 175.510 0.122 0.000 1.016 209 N CA 1.183 54.328 53.050 0.159 0.000 0.872 209 N CB -0.152 38.397 38.487 0.103 0.000 0.973 209 N HN 0.177 nan 8.380 nan 0.000 0.433 210 A N -0.857 122.044 122.820 0.135 0.000 1.874 210 A HA 0.008 4.329 4.320 0.002 0.000 0.214 210 A C 1.007 178.549 177.584 -0.069 0.000 1.189 210 A CA 0.814 52.853 52.037 0.004 0.000 0.615 210 A CB -0.629 18.336 19.000 -0.058 0.000 0.830 210 A HN 0.444 nan 8.150 nan 0.000 0.443 211 Y N 1.036 121.453 120.300 0.195 0.000 2.583 211 Y HA 0.170 4.721 4.550 0.002 0.000 0.294 211 Y C 0.747 176.735 175.900 0.146 0.000 1.170 211 Y CA -0.148 58.089 58.100 0.229 0.000 1.265 211 Y CB -0.070 38.656 38.460 0.444 0.000 1.119 211 Y HN 0.319 nan 8.280 nan 0.000 0.522 212 K N 1.364 121.880 120.400 0.193 0.000 2.249 212 K HA 0.314 4.635 4.320 0.002 0.000 0.280 212 K C -2.607 174.035 176.600 0.070 0.000 1.033 212 K CA -1.742 54.607 56.287 0.104 0.000 0.946 212 K CB 0.634 33.184 32.500 0.084 0.000 1.005 212 K HN -0.065 nan 8.250 nan 0.000 0.469 213 P HA -0.157 nan 4.420 nan 0.000 0.272 213 P C 0.458 177.775 177.300 0.028 0.000 1.248 213 P CA -0.273 62.847 63.100 0.034 0.000 0.799 213 P CB 0.552 32.259 31.700 0.010 0.000 0.997 214 K N 1.101 121.516 120.400 0.026 0.000 2.023 214 K HA -0.240 4.081 4.320 0.002 0.000 0.227 214 K C 0.165 176.774 176.600 0.014 0.000 1.054 214 K CA 2.491 58.791 56.287 0.021 0.000 0.977 214 K CB -0.816 31.695 32.500 0.018 0.000 0.733 214 K HN 0.482 nan 8.250 nan 0.000 0.451 215 D N 1.091 121.495 120.400 0.007 0.000 2.894 215 D HA 0.197 4.838 4.640 0.002 0.000 0.273 215 D C 0.441 176.742 176.300 0.001 0.000 1.328 215 D CA -0.110 53.891 54.000 0.003 0.000 0.845 215 D CB 0.585 41.383 40.800 -0.003 0.000 1.072 215 D HN 0.436 nan 8.370 nan 0.000 0.484 216 G N 0.623 109.428 108.800 0.008 0.000 2.653 216 G HA2 0.290 4.251 3.960 0.002 0.000 0.265 216 G HA3 0.290 4.251 3.960 0.002 0.000 0.265 216 G C -0.239 174.673 174.900 0.019 0.000 1.237 216 G CA 0.061 45.165 45.100 0.008 0.000 0.946 216 G HN 0.180 nan 8.290 nan 0.000 0.522 217 Q N -1.714 118.104 119.800 0.030 0.000 2.468 217 Q HA 0.426 4.767 4.340 0.002 0.000 0.263 217 Q C -1.608 174.435 176.000 0.071 0.000 0.979 217 Q CA -0.496 55.336 55.803 0.049 0.000 0.932 217 Q CB 1.866 30.633 28.738 0.048 0.000 1.462 217 Q HN 0.507 nan 8.270 nan 0.000 0.403 218 V N 3.160 123.120 119.914 0.077 0.000 2.417 218 V HA 0.751 4.872 4.120 0.002 0.000 0.291 218 V C -0.537 175.607 176.094 0.084 0.000 1.024 218 V CA -0.388 61.961 62.300 0.083 0.000 0.861 218 V CB 1.952 33.842 31.823 0.112 0.000 0.985 218 V HN 0.854 nan 8.190 nan 0.000 0.436 219 T N 6.573 121.172 114.554 0.075 0.000 2.812 219 T HA 0.519 4.870 4.350 0.002 0.000 0.282 219 T C -0.982 173.722 174.700 0.007 0.000 0.990 219 T CA -0.353 61.793 62.100 0.075 0.000 0.960 219 T CB 1.389 70.374 68.868 0.195 0.000 0.948 219 T HN 0.397 nan 8.240 nan 0.000 0.438 220 L N 4.963 126.202 121.223 0.026 0.000 2.333 220 L HA 0.811 5.152 4.340 0.002 0.000 0.280 220 L C -0.395 176.501 176.870 0.044 0.000 1.004 220 L CA -0.859 53.995 54.840 0.023 0.000 0.820 220 L CB 0.308 42.384 42.059 0.029 0.000 1.247 220 L HN 0.972 nan 8.230 nan 0.000 0.416 221 C N 3.865 123.205 119.300 0.067 0.000 2.707 221 C HA 0.828 5.289 4.460 0.002 0.000 0.313 221 C C -1.013 174.098 174.990 0.202 0.000 1.209 221 C CA -0.836 58.251 59.018 0.115 0.000 1.635 221 C CB 1.329 29.153 27.740 0.141 0.000 2.206 221 C HN 0.872 nan 8.230 nan 0.000 0.485 222 Y N 2.145 122.461 120.300 0.025 0.000 2.513 222 Y HA 0.525 5.076 4.550 0.001 0.000 0.340 222 Y C 1.034 176.954 175.900 0.033 0.000 1.055 222 Y CA -0.967 57.150 58.100 0.029 0.000 1.020 222 Y CB 1.432 39.903 38.460 0.019 0.000 1.301 222 Y HN 0.974 nan 8.280 nan 0.000 0.453 223 R N 2.341 122.533 120.500 -0.513 0.000 2.148 223 R HA 0.169 4.510 4.340 0.002 0.000 0.223 223 R C 0.470 176.371 176.300 -0.665 0.000 1.088 223 R CA 1.101 56.926 56.100 -0.457 0.000 0.985 223 R CB -0.317 29.830 30.300 -0.255 0.000 0.880 223 R HN 0.779 nan 8.270 nan 0.000 0.451 224 G N 0.096 108.028 108.800 -1.447 0.000 2.563 224 G HA2 0.039 4.000 3.960 0.002 0.000 0.283 224 G HA3 0.039 4.000 3.960 0.002 0.000 0.283 224 G C -0.059 174.691 174.900 -0.251 0.000 1.309 224 G CA -0.481 44.185 45.100 -0.723 0.000 1.022 224 G HN 0.249 nan 8.290 nan 0.000 0.501 225 E N -1.395 118.793 120.200 -0.020 0.000 2.072 225 E HA -0.011 4.340 4.350 0.002 0.000 0.191 225 E C 0.836 177.504 176.600 0.113 0.000 0.985 225 E CA 0.882 57.307 56.400 0.041 0.000 0.801 225 E CB 0.072 29.800 29.700 0.046 0.000 0.750 225 E HN 0.375 nan 8.360 nan 0.000 0.452 226 M N 0.123 119.853 119.600 0.217 0.000 2.520 226 M HA 0.261 4.742 4.480 0.002 0.000 0.280 226 M C -1.045 175.375 176.300 0.201 0.000 1.232 226 M CA -0.667 54.743 55.300 0.184 0.000 0.892 226 M CB 1.761 34.427 32.600 0.109 0.000 1.728 226 M HN -0.062 nan 8.290 nan 0.000 0.475 227 I N 0.580 121.190 120.570 0.066 0.000 3.246 227 I HA 0.153 4.324 4.170 0.002 0.000 0.280 227 I C -0.015 176.023 176.117 -0.131 0.000 1.239 227 I CA -0.579 60.642 61.300 -0.131 0.000 1.336 227 I CB 0.089 38.009 38.000 -0.132 0.000 1.383 227 I HN 0.916 nan 8.210 nan 0.000 0.617 228 L N 0.372 121.459 121.223 -0.227 0.000 3.677 228 L HA -0.202 4.139 4.340 0.002 0.000 0.464 228 L C 0.678 177.586 176.870 0.063 0.000 1.278 228 L CA 0.344 55.089 54.840 -0.159 0.000 0.806 228 L CB -1.342 40.508 42.059 -0.350 0.000 1.610 228 L HN 0.804 nan 8.230 nan 0.000 0.867 229 R N 1.070 121.599 120.500 0.049 0.000 2.640 229 R HA 0.303 4.644 4.340 0.002 0.000 0.270 229 R C 1.405 177.843 176.300 0.230 0.000 1.024 229 R CA 1.227 57.417 56.100 0.150 0.000 1.085 229 R CB 0.472 30.868 30.300 0.159 0.000 0.963 229 R HN 0.498 nan 8.270 nan 0.000 0.426 230 G N 2.341 111.249 108.800 0.181 0.000 2.195 230 G HA2 -0.261 3.700 3.960 0.002 0.000 0.246 230 G HA3 -0.261 3.700 3.960 0.002 0.000 0.246 230 G C -0.351 174.562 174.900 0.022 0.000 0.984 230 G CA -0.008 45.153 45.100 0.101 0.000 0.633 230 G HN 0.477 nan 8.290 nan 0.000 0.525 231 F N 0.865 120.810 119.950 -0.009 0.000 2.497 231 F HA 0.585 5.113 4.527 0.001 0.000 0.331 231 F C 0.682 176.421 175.800 -0.101 0.000 1.060 231 F CA -0.724 57.246 58.000 -0.050 0.000 0.989 231 F CB 1.030 40.005 39.000 -0.043 0.000 1.245 231 F HN 0.078 nan 8.300 nan 0.000 0.486 232 D N 0.119 120.480 120.400 -0.065 0.000 2.533 232 D HA -0.082 4.559 4.640 0.002 0.000 0.236 232 D C 1.214 177.477 176.300 -0.061 0.000 1.137 232 D CA 0.562 54.432 54.000 -0.217 0.000 0.867 232 D CB 0.493 40.995 40.800 -0.496 0.000 1.170 232 D HN 0.649 nan 8.370 nan 0.000 0.474 233 H N 0.705 119.768 119.070 -0.012 0.000 2.421 233 H HA -0.100 4.457 4.556 0.001 0.000 0.298 233 H C 1.514 176.854 175.328 0.019 0.000 1.087 233 H CA 1.659 57.720 56.048 0.021 0.000 1.330 233 H CB -0.448 29.336 29.762 0.036 0.000 1.388 233 H HN 0.357 nan 8.280 nan 0.000 0.526 234 T N 1.052 115.354 114.554 -0.420 0.000 2.788 234 T HA -0.057 4.294 4.350 0.002 0.000 0.268 234 T C 2.001 176.645 174.700 -0.094 0.000 1.044 234 T CA 1.434 63.407 62.100 -0.211 0.000 1.139 234 T CB -0.235 68.498 68.868 -0.225 0.000 0.867 234 T HN 0.225 nan 8.240 nan 0.000 0.454 235 L N 0.418 121.585 121.223 -0.093 0.000 2.056 235 L HA 0.000 4.341 4.340 0.002 0.000 0.207 235 L C 2.791 179.629 176.870 -0.054 0.000 1.078 235 L CA 1.308 56.107 54.840 -0.068 0.000 0.749 235 L CB -0.486 41.548 42.059 -0.042 0.000 0.901 235 L HN 0.096 nan 8.230 nan 0.000 0.433 236 R N -0.047 120.440 120.500 -0.021 0.000 2.091 236 R HA -0.202 4.139 4.340 0.002 0.000 0.238 236 R C 2.231 178.529 176.300 -0.002 0.000 1.136 236 R CA 1.596 57.689 56.100 -0.012 0.000 0.959 236 R CB -0.371 29.953 30.300 0.039 0.000 0.856 236 R HN 0.355 nan 8.270 nan 0.000 0.437 237 E N 0.329 120.541 120.200 0.020 0.000 2.031 237 E HA -0.172 4.179 4.350 0.002 0.000 0.193 237 E C 2.062 178.662 176.600 -0.000 0.000 0.994 237 E CA 1.085 57.499 56.400 0.024 0.000 0.800 237 E CB 0.132 29.861 29.700 0.049 0.000 0.752 237 E HN 0.159 nan 8.360 nan 0.000 0.447 238 E N 0.351 120.541 120.200 -0.017 0.000 2.077 238 E HA -0.184 4.167 4.350 0.002 0.000 0.193 238 E C 2.088 178.668 176.600 -0.034 0.000 0.989 238 E CA 0.556 56.939 56.400 -0.027 0.000 0.800 238 E CB -0.361 29.308 29.700 -0.052 0.000 0.746 238 E HN 0.155 nan 8.360 nan 0.000 0.452 239 L N 1.002 122.193 121.223 -0.053 0.000 2.079 239 L HA -0.150 4.191 4.340 0.002 0.000 0.210 239 L C 2.099 178.944 176.870 -0.042 0.000 1.081 239 L CA 1.817 56.619 54.840 -0.063 0.000 0.752 239 L CB -0.846 41.154 42.059 -0.097 0.000 0.896 239 L HN 0.066 nan 8.230 nan 0.000 0.433 240 T N -0.532 114.004 114.554 -0.031 0.000 2.777 240 T HA -0.169 4.183 4.350 0.002 0.000 0.266 240 T C 1.823 176.512 174.700 -0.018 0.000 1.040 240 T CA 1.689 63.777 62.100 -0.020 0.000 1.141 240 T CB -0.098 68.766 68.868 -0.007 0.000 0.868 240 T HN 0.386 nan 8.240 nan 0.000 0.444 241 K N 1.113 121.506 120.400 -0.012 0.000 2.057 241 K HA -0.078 4.243 4.320 0.002 0.000 0.206 241 K C 2.607 179.196 176.600 -0.019 0.000 1.050 241 K CA 1.126 57.404 56.287 -0.014 0.000 0.935 241 K CB -0.152 32.349 32.500 0.002 0.000 0.715 241 K HN 0.437 nan 8.250 nan 0.000 0.439 242 Q N 0.890 120.697 119.800 0.013 0.000 2.046 242 Q HA -0.086 4.255 4.340 0.002 0.000 0.200 242 Q C 2.286 178.288 176.000 0.004 0.000 0.975 242 Q CA 1.131 56.971 55.803 0.062 0.000 0.836 242 Q CB -0.193 28.601 28.738 0.093 0.000 0.896 242 Q HN 0.285 nan 8.270 nan 0.000 0.428 243 L N 0.223 121.437 121.223 -0.014 0.000 2.042 243 L HA -0.222 4.119 4.340 0.002 0.000 0.210 243 L C 2.496 179.340 176.870 -0.042 0.000 1.076 243 L CA 1.220 56.047 54.840 -0.021 0.000 0.749 243 L CB -0.631 41.415 42.059 -0.022 0.000 0.893 243 L HN 0.325 nan 8.230 nan 0.000 0.432 244 T N -0.240 114.282 114.554 -0.053 0.000 2.643 244 T HA -0.189 4.162 4.350 0.002 0.000 0.264 244 T C 1.826 176.453 174.700 -0.121 0.000 1.045 244 T CA 1.515 63.575 62.100 -0.067 0.000 1.155 244 T CB -0.178 68.656 68.868 -0.056 0.000 0.863 244 T HN 0.470 nan 8.240 nan 0.000 0.420 245 A N 1.266 123.963 122.820 -0.206 0.000 2.186 245 A HA -0.083 4.238 4.320 0.002 0.000 0.219 245 A C 1.946 179.296 177.584 -0.389 0.000 1.159 245 A CA 1.381 53.183 52.037 -0.391 0.000 0.680 245 A CB -0.520 18.032 19.000 -0.747 0.000 0.787 245 A HN 0.411 nan 8.150 nan 0.000 0.467 246 N N -0.911 117.662 118.700 -0.212 0.000 2.270 246 N HA 0.196 4.937 4.740 0.002 0.000 0.198 246 N C 0.930 176.405 175.510 -0.058 0.000 1.117 246 N CA 0.931 53.919 53.050 -0.104 0.000 0.845 246 N CB 0.103 38.581 38.487 -0.015 0.000 0.980 246 N HN 0.536 nan 8.380 nan 0.000 0.486 247 G N 0.319 109.076 108.800 -0.072 0.000 2.132 247 G HA2 -0.249 3.712 3.960 0.002 0.000 0.234 247 G HA3 -0.249 3.712 3.960 0.002 0.000 0.234 247 G C -0.083 174.811 174.900 -0.010 0.000 0.989 247 G CA 0.012 45.089 45.100 -0.037 0.000 0.676 247 G HN 0.297 nan 8.290 nan 0.000 0.522 248 I N 0.714 121.278 120.570 -0.010 0.000 2.396 248 I HA 0.344 4.515 4.170 0.002 0.000 0.292 248 I C 0.671 176.793 176.117 0.009 0.000 0.999 248 I CA -0.485 60.823 61.300 0.014 0.000 1.310 248 I CB 1.647 39.660 38.000 0.022 0.000 1.404 248 I HN 0.216 nan 8.210 nan 0.000 0.496 249 Q N 6.866 126.682 119.800 0.026 0.000 2.278 249 Q HA 0.516 4.857 4.340 0.002 0.000 0.257 249 Q C -1.268 174.747 176.000 0.024 0.000 0.928 249 Q CA -0.499 55.317 55.803 0.022 0.000 0.932 249 Q CB 1.181 29.941 28.738 0.036 0.000 1.221 249 Q HN 0.582 nan 8.270 nan 0.000 0.434 250 I N 5.053 125.630 120.570 0.011 0.000 2.389 250 I HA 0.233 4.404 4.170 0.002 0.000 0.288 250 I C -1.084 175.035 176.117 0.003 0.000 0.999 250 I CA -0.990 60.319 61.300 0.015 0.000 1.129 250 I CB 1.340 39.349 38.000 0.014 0.000 1.288 250 I HN 0.506 nan 8.210 nan 0.000 0.444 251 L N 6.506 127.729 121.223 0.000 0.000 2.265 251 L HA 0.410 4.751 4.340 0.002 0.000 0.289 251 L C 0.555 177.421 176.870 -0.007 0.000 1.033 251 L CA -0.097 54.716 54.840 -0.045 0.000 0.814 251 L CB 1.486 43.465 42.059 -0.132 0.000 1.203 251 L HN 0.611 nan 8.230 nan 0.000 0.423 252 T N -0.641 113.904 114.554 -0.014 0.000 2.925 252 T HA 0.509 4.860 4.350 0.002 0.000 0.285 252 T C 0.261 174.931 174.700 -0.050 0.000 1.021 252 T CA -0.856 61.248 62.100 0.007 0.000 1.042 252 T CB 1.512 70.402 68.868 0.038 0.000 1.037 252 T HN 0.554 nan 8.240 nan 0.000 0.481 253 K N -0.458 119.890 120.400 -0.088 0.000 3.281 253 K HA -0.124 4.197 4.320 0.002 0.000 0.295 253 K C -0.521 176.036 176.600 -0.072 0.000 1.233 253 K CA 0.788 57.017 56.287 -0.096 0.000 0.866 253 K CB -1.168 31.291 32.500 -0.068 0.000 1.265 253 K HN 0.765 nan 8.250 nan 0.000 0.482 254 E N 1.044 121.209 120.200 -0.060 0.000 2.187 254 E HA 0.328 4.679 4.350 0.002 0.000 0.268 254 E C -0.766 175.916 176.600 0.136 0.000 0.896 254 E CA -0.477 55.915 56.400 -0.014 0.000 0.766 254 E CB 1.686 31.248 29.700 -0.229 0.000 1.142 254 E HN 0.226 nan 8.360 nan 0.000 0.408 255 N N 3.414 122.256 118.700 0.236 0.000 2.519 255 N HA 0.277 5.018 4.740 0.002 0.000 0.286 255 N C -2.762 172.861 175.510 0.189 0.000 1.079 255 N CA -1.823 51.341 53.050 0.189 0.000 0.878 255 N CB 1.698 40.228 38.487 0.072 0.000 1.375 255 N HN -0.054 nan 8.380 nan 0.000 0.514 256 P HA -0.051 nan 4.420 nan 0.000 0.261 256 P C -0.373 176.864 177.300 -0.104 0.000 1.165 256 P CA 0.342 63.326 63.100 -0.193 0.000 0.759 256 P CB 0.945 32.523 31.700 -0.203 0.000 0.772 257 A N 4.562 127.305 122.820 -0.127 0.000 1.942 257 A HA 0.145 4.466 4.320 0.002 0.000 0.209 257 A C 0.540 178.076 177.584 -0.080 0.000 1.214 257 A CA 1.177 53.175 52.037 -0.064 0.000 0.686 257 A CB -0.110 18.873 19.000 -0.028 0.000 0.871 257 A HN 0.598 nan 8.150 nan 0.000 0.460 258 K N -1.740 118.593 120.400 -0.111 0.000 2.575 258 K HA 0.624 4.945 4.320 0.002 0.000 0.279 258 K C -1.867 174.671 176.600 -0.104 0.000 0.969 258 K CA -0.779 55.452 56.287 -0.094 0.000 0.868 258 K CB 1.750 34.213 32.500 -0.063 0.000 1.457 258 K HN -0.084 nan 8.250 nan 0.000 0.426 259 V N 1.468 121.336 119.914 -0.077 0.000 2.487 259 V HA 0.395 4.516 4.120 0.002 0.000 0.298 259 V C -0.853 175.266 176.094 0.041 0.000 1.028 259 V CA -0.633 61.650 62.300 -0.028 0.000 0.860 259 V CB 1.343 33.160 31.823 -0.010 0.000 0.991 259 V HN 0.800 nan 8.190 nan 0.000 0.427 260 E N 3.306 123.551 120.200 0.075 0.000 2.238 260 E HA 0.513 4.864 4.350 0.002 0.000 0.267 260 E C -1.212 175.463 176.600 0.126 0.000 0.887 260 E CA -1.086 55.385 56.400 0.117 0.000 0.769 260 E CB 2.862 32.590 29.700 0.046 0.000 1.187 260 E HN 0.496 nan 8.360 nan 0.000 0.416 261 L N 3.934 125.230 121.223 0.121 0.000 2.282 261 L HA 0.248 4.589 4.340 0.002 0.000 0.287 261 L C -0.429 176.409 176.870 -0.054 0.000 1.075 261 L CA -0.360 54.431 54.840 -0.082 0.000 0.839 261 L CB -0.363 41.460 42.059 -0.394 0.000 1.219 261 L HN 0.389 nan 8.230 nan 0.000 0.434 262 N N 3.554 122.228 118.700 -0.044 0.000 2.288 262 N HA 0.070 4.811 4.740 0.002 0.000 0.237 262 N C 1.100 176.582 175.510 -0.046 0.000 1.311 262 N CA 0.448 53.477 53.050 -0.037 0.000 0.909 262 N CB 0.554 39.020 38.487 -0.035 0.000 1.167 262 N HN 0.727 nan 8.380 nan 0.000 0.476 263 A N 0.500 123.299 122.820 -0.035 0.000 1.933 263 A HA -0.202 4.119 4.320 0.002 0.000 0.218 263 A C 1.325 178.887 177.584 -0.036 0.000 1.175 263 A CA 1.938 53.955 52.037 -0.033 0.000 0.628 263 A CB -0.597 18.389 19.000 -0.024 0.000 0.814 263 A HN 0.800 nan 8.150 nan 0.000 0.444 264 D N -2.418 117.960 120.400 -0.037 0.000 2.371 264 D HA 0.277 4.918 4.640 0.002 0.000 0.221 264 D C 1.230 177.503 176.300 -0.045 0.000 0.986 264 D CA 1.135 55.112 54.000 -0.037 0.000 0.899 264 D CB -0.313 40.465 40.800 -0.036 0.000 0.902 264 D HN 0.742 nan 8.370 nan 0.000 0.530 265 G N -0.188 108.579 108.800 -0.056 0.000 2.232 265 G HA2 -0.297 3.664 3.960 0.002 0.000 0.226 265 G HA3 -0.297 3.664 3.960 0.002 0.000 0.226 265 G C 0.637 175.493 174.900 -0.074 0.000 0.996 265 G CA 0.259 45.317 45.100 -0.071 0.000 0.626 265 G HN 0.797 nan 8.290 nan 0.000 0.509 266 S N -0.206 115.459 115.700 -0.058 0.000 2.611 266 S HA 0.585 5.056 4.470 0.002 0.000 0.252 266 S C 0.017 174.591 174.600 -0.043 0.000 1.369 266 S CA 0.682 58.854 58.200 -0.047 0.000 0.975 266 S CB 1.154 64.325 63.200 -0.049 0.000 0.937 266 S HN 0.465 nan 8.310 nan 0.000 0.584 267 K N 0.202 120.598 120.400 -0.006 0.000 2.397 267 K HA 0.566 4.887 4.320 0.002 0.000 0.253 267 K C -0.823 175.801 176.600 0.040 0.000 0.932 267 K CA -0.210 56.091 56.287 0.023 0.000 0.795 267 K CB 2.086 34.622 32.500 0.060 0.000 1.159 267 K HN 0.558 nan 8.250 nan 0.000 0.424 268 S N 1.630 117.345 115.700 0.026 0.000 2.508 268 S HA 0.555 5.026 4.470 0.002 0.000 0.284 268 S C -0.828 173.786 174.600 0.023 0.000 1.192 268 S CA -0.639 57.567 58.200 0.009 0.000 1.070 268 S CB 0.583 63.779 63.200 -0.006 0.000 1.004 268 S HN 0.292 nan 8.310 nan 0.000 0.493 269 V N 4.532 124.464 119.914 0.030 0.000 2.495 269 V HA 0.507 4.628 4.120 0.002 0.000 0.298 269 V C -0.171 175.819 176.094 -0.174 0.000 1.031 269 V CA -0.561 61.685 62.300 -0.091 0.000 0.871 269 V CB 2.165 33.923 31.823 -0.108 0.000 0.988 269 V HN 0.941 nan 8.190 nan 0.000 0.432 270 T N 5.516 119.932 114.554 -0.230 0.000 2.792 270 T HA 0.630 4.981 4.350 0.002 0.000 0.280 270 T C -0.621 173.945 174.700 -0.223 0.000 0.990 270 T CA -0.126 61.903 62.100 -0.118 0.000 0.960 270 T CB 0.623 69.472 68.868 -0.033 0.000 0.939 270 T HN 0.255 nan 8.240 nan 0.000 0.439 271 F N 1.249 121.220 119.950 0.035 0.000 2.377 271 F HA 0.335 4.864 4.527 0.002 0.000 0.328 271 F C 1.901 177.709 175.800 0.012 0.000 1.094 271 F CA -0.946 57.069 58.000 0.025 0.000 1.093 271 F CB 0.795 39.812 39.000 0.030 0.000 1.214 271 F HN 0.639 nan 8.300 nan 0.000 0.518 272 E N 0.383 120.690 120.200 0.179 0.000 2.171 272 E HA -0.239 4.112 4.350 0.002 0.000 0.197 272 E C 2.116 178.773 176.600 0.094 0.000 0.997 272 E CA 1.741 58.200 56.400 0.098 0.000 0.810 272 E CB -0.175 29.568 29.700 0.071 0.000 0.738 272 E HN 0.688 nan 8.360 nan 0.000 0.467 273 S N -0.793 114.978 115.700 0.119 0.000 2.442 273 S HA -0.063 4.408 4.470 0.002 0.000 0.236 273 S C 1.716 176.358 174.600 0.070 0.000 1.007 273 S CA 1.112 59.354 58.200 0.069 0.000 0.965 273 S CB 0.100 63.323 63.200 0.038 0.000 0.773 273 S HN 0.461 nan 8.310 nan 0.000 0.504 274 G N 0.481 109.346 108.800 0.108 0.000 2.278 274 G HA2 -0.209 3.752 3.960 0.002 0.000 0.210 274 G HA3 -0.209 3.752 3.960 0.002 0.000 0.210 274 G C 0.049 175.018 174.900 0.115 0.000 1.000 274 G CA -0.101 45.050 45.100 0.086 0.000 0.635 274 G HN 0.588 nan 8.290 nan 0.000 0.495 275 K N 0.917 121.406 120.400 0.148 0.000 2.518 275 K HA 0.362 4.683 4.320 0.002 0.000 0.276 275 K C 0.247 177.022 176.600 0.291 0.000 0.974 275 K CA 0.704 57.093 56.287 0.169 0.000 0.986 275 K CB 0.464 33.015 32.500 0.085 0.000 0.901 275 K HN 0.290 nan 8.250 nan 0.000 0.497 276 K N 3.071 123.589 120.400 0.197 0.000 2.378 276 K HA 0.453 4.774 4.320 0.002 0.000 0.252 276 K C -1.165 175.516 176.600 0.136 0.000 0.931 276 K CA -0.536 55.847 56.287 0.160 0.000 0.794 276 K CB 1.046 33.586 32.500 0.066 0.000 1.181 276 K HN 0.456 nan 8.250 nan 0.000 0.425 277 M N 1.998 121.668 119.600 0.117 0.000 2.520 277 M HA 0.315 4.796 4.480 0.002 0.000 0.280 277 M C -1.557 174.563 176.300 -0.300 0.000 1.232 277 M CA -1.049 54.200 55.300 -0.084 0.000 0.892 277 M CB 2.133 34.690 32.600 -0.073 0.000 1.728 277 M HN 0.466 nan 8.290 nan 0.000 0.475 278 D N 1.039 121.119 120.400 -0.534 0.000 2.217 278 D HA 0.827 5.468 4.640 0.002 0.000 0.248 278 D C -1.397 174.388 176.300 -0.859 0.000 1.008 278 D CA 0.343 54.069 54.000 -0.457 0.000 0.914 278 D CB 1.698 42.346 40.800 -0.253 0.000 1.182 278 D HN 0.283 nan 8.370 nan 0.000 0.451 279 F N -0.383 119.546 119.950 -0.036 0.000 2.678 279 F HA 0.179 4.707 4.527 0.001 0.000 0.308 279 F C 0.807 176.558 175.800 -0.081 0.000 1.118 279 F CA -0.775 57.191 58.000 -0.057 0.000 0.959 279 F CB 1.567 40.533 39.000 -0.057 0.000 1.305 279 F HN 0.096 nan 8.300 nan 0.000 0.443 280 D N 0.852 121.306 120.400 0.089 0.000 2.346 280 D HA 0.134 4.775 4.640 0.002 0.000 0.206 280 D C -0.177 176.090 176.300 -0.055 0.000 1.001 280 D CA 0.925 54.917 54.000 -0.014 0.000 0.871 280 D CB 1.126 41.892 40.800 -0.057 0.000 0.943 280 D HN 0.141 nan 8.370 nan 0.000 0.518 281 L N 0.570 121.751 121.223 -0.070 0.000 2.445 281 L HA 0.347 4.688 4.340 0.002 0.000 0.262 281 L C -1.537 175.228 176.870 -0.175 0.000 0.974 281 L CA -0.764 53.980 54.840 -0.159 0.000 0.822 281 L CB 2.733 44.606 42.059 -0.309 0.000 1.339 281 L HN -0.357 nan 8.230 nan 0.000 0.409 282 V N 5.196 125.012 119.914 -0.163 0.000 2.419 282 V HA 0.482 4.603 4.120 0.002 0.000 0.287 282 V C -0.288 175.702 176.094 -0.175 0.000 1.017 282 V CA -0.354 61.833 62.300 -0.188 0.000 0.844 282 V CB 1.483 33.227 31.823 -0.132 0.000 1.011 282 V HN 0.824 nan 8.190 nan 0.000 0.429 283 M N 6.037 125.520 119.600 -0.194 0.000 2.149 283 M HA 0.580 5.061 4.480 0.002 0.000 0.342 283 M C -1.011 175.197 176.300 -0.153 0.000 1.068 283 M CA -0.427 54.768 55.300 -0.175 0.000 0.991 283 M CB 1.351 33.850 32.600 -0.168 0.000 1.596 283 M HN 0.464 nan 8.290 nan 0.000 0.439 284 M N 4.172 123.681 119.600 -0.151 0.000 2.113 284 M HA 0.413 4.894 4.480 0.002 0.000 0.352 284 M C -0.376 175.845 176.300 -0.131 0.000 1.170 284 M CA -0.108 55.118 55.300 -0.123 0.000 1.053 284 M CB 1.084 33.611 32.600 -0.121 0.000 1.601 284 M HN 0.806 nan 8.290 nan 0.000 0.459 285 A N 4.740 127.503 122.820 -0.095 0.000 3.355 285 A HA 0.445 4.766 4.320 0.002 0.000 0.290 285 A C 0.575 178.133 177.584 -0.043 0.000 0.973 285 A CA -0.462 51.514 52.037 -0.101 0.000 0.933 285 A CB -0.394 18.531 19.000 -0.126 0.000 1.138 285 A HN 0.946 nan 8.150 nan 0.000 0.490 286 I N -3.246 117.328 120.570 0.007 0.000 3.968 286 I HA 0.625 4.796 4.170 0.002 0.000 0.328 286 I C 0.666 176.848 176.117 0.109 0.000 1.290 286 I CA 0.222 61.569 61.300 0.077 0.000 1.163 286 I CB 0.663 38.736 38.000 0.122 0.000 1.024 286 I HN 0.424 nan 8.210 nan 0.000 0.413 287 G N 1.355 110.209 108.800 0.091 0.000 2.340 287 G HA2 0.387 4.348 3.960 0.002 0.000 0.300 287 G HA3 0.387 4.348 3.960 0.002 0.000 0.300 287 G C -1.693 173.274 174.900 0.112 0.000 1.488 287 G CA -1.120 44.043 45.100 0.104 0.000 0.878 287 G HN 0.132 nan 8.290 nan 0.000 0.618 288 R N 0.092 120.656 120.500 0.107 0.000 2.621 288 R HA 0.776 5.117 4.340 0.002 0.000 0.292 288 R C -1.067 175.312 176.300 0.132 0.000 0.969 288 R CA -0.834 55.343 56.100 0.127 0.000 0.887 288 R CB 2.229 32.600 30.300 0.119 0.000 1.180 288 R HN 0.460 nan 8.270 nan 0.000 0.450 289 S N 2.600 118.402 115.700 0.169 0.000 2.513 289 S HA 0.478 4.949 4.470 0.002 0.000 0.299 289 S C -2.583 172.115 174.600 0.163 0.000 1.087 289 S CA -1.554 56.729 58.200 0.138 0.000 1.012 289 S CB 2.186 65.468 63.200 0.137 0.000 1.044 289 S HN 0.333 nan 8.310 nan 0.000 0.485 290 P HA 0.103 nan 4.420 nan 0.000 0.264 290 P C -0.716 176.656 177.300 0.120 0.000 1.183 290 P CA 0.032 63.202 63.100 0.117 0.000 0.763 290 P CB 0.269 32.019 31.700 0.083 0.000 0.807 291 R N 2.030 122.603 120.500 0.122 0.000 2.419 291 R HA 0.173 4.514 4.340 0.002 0.000 0.305 291 R C 1.115 177.450 176.300 0.060 0.000 1.242 291 R CA 0.088 56.241 56.100 0.088 0.000 1.105 291 R CB -0.203 30.142 30.300 0.075 0.000 1.116 291 R HN 0.573 nan 8.270 nan 0.000 0.523 292 T N -1.858 112.726 114.554 0.050 0.000 3.056 292 T HA -0.056 4.295 4.350 0.002 0.000 0.243 292 T C 1.770 176.485 174.700 0.024 0.000 0.995 292 T CA -0.231 61.891 62.100 0.038 0.000 1.091 292 T CB 0.028 68.918 68.868 0.037 0.000 0.990 292 T HN 0.377 nan 8.240 nan 0.000 0.464 293 K N 1.857 122.268 120.400 0.018 0.000 2.044 293 K HA -0.295 4.026 4.320 0.002 0.000 0.224 293 K C 1.089 177.686 176.600 -0.006 0.000 1.056 293 K CA 2.661 58.950 56.287 0.003 0.000 0.962 293 K CB -1.059 31.439 32.500 -0.002 0.000 0.730 293 K HN 0.234 nan 8.250 nan 0.000 0.453 294 D N 0.784 121.179 120.400 -0.009 0.000 2.403 294 D HA -0.075 4.566 4.640 0.002 0.000 0.227 294 D C 1.555 177.870 176.300 0.024 0.000 0.995 294 D CA 0.651 54.649 54.000 -0.004 0.000 0.928 294 D CB -0.064 40.752 40.800 0.027 0.000 0.887 294 D HN 0.380 nan 8.370 nan 0.000 0.529 295 L N -0.283 120.953 121.223 0.021 0.000 2.585 295 L HA 0.031 4.372 4.340 0.002 0.000 0.226 295 L C 0.421 177.296 176.870 0.007 0.000 1.113 295 L CA -0.043 54.810 54.840 0.021 0.000 0.876 295 L CB 0.079 42.151 42.059 0.023 0.000 1.072 295 L HN -0.186 nan 8.230 nan 0.000 0.468 296 Q N -0.706 119.094 119.800 0.000 0.000 2.494 296 Q HA -0.239 4.102 4.340 0.002 0.000 0.266 296 Q C 1.303 177.300 176.000 -0.005 0.000 1.053 296 Q CA 0.673 56.472 55.803 -0.006 0.000 1.029 296 Q CB -2.353 26.380 28.738 -0.010 0.000 1.423 296 Q HN 0.493 nan 8.270 nan 0.000 0.516 297 L N 0.388 121.610 121.223 -0.001 0.000 2.119 297 L HA -0.370 3.971 4.340 0.002 0.000 0.226 297 L C 2.717 179.583 176.870 -0.006 0.000 1.093 297 L CA 2.761 57.600 54.840 -0.002 0.000 0.806 297 L CB -0.918 41.142 42.059 0.002 0.000 0.902 297 L HN 0.570 nan 8.230 nan 0.000 0.444 298 Q N 0.657 120.454 119.800 -0.006 0.000 2.173 298 Q HA -0.282 4.059 4.340 0.002 0.000 0.208 298 Q C 1.169 177.163 176.000 -0.010 0.000 0.989 298 Q CA 2.234 58.032 55.803 -0.007 0.000 0.872 298 Q CB -1.048 27.686 28.738 -0.007 0.000 0.909 298 Q HN 0.680 nan 8.270 nan 0.000 0.420 299 N N 0.568 119.262 118.700 -0.011 0.000 2.678 299 N HA 0.080 4.821 4.740 0.002 0.000 0.199 299 N C 0.582 176.084 175.510 -0.014 0.000 1.353 299 N CA 0.568 53.611 53.050 -0.012 0.000 0.916 299 N CB 0.178 38.658 38.487 -0.013 0.000 1.057 299 N HN 0.486 nan 8.380 nan 0.000 0.449 300 A N -1.123 121.688 122.820 -0.015 0.000 2.709 300 A HA 0.375 4.696 4.320 0.002 0.000 0.212 300 A C 1.062 178.635 177.584 -0.019 0.000 1.280 300 A CA 0.361 52.386 52.037 -0.019 0.000 1.034 300 A CB 0.023 19.009 19.000 -0.024 0.000 1.255 300 A HN 0.152 nan 8.150 nan 0.000 0.547 301 G N 0.424 109.216 108.800 -0.014 0.000 2.221 301 G HA2 -0.022 3.939 3.960 0.002 0.000 0.265 301 G HA3 -0.022 3.939 3.960 0.002 0.000 0.265 301 G C 0.341 175.233 174.900 -0.013 0.000 1.041 301 G CA 0.566 45.659 45.100 -0.012 0.000 0.807 301 G HN 1.901 nan 8.290 nan 0.000 0.502 302 V N -2.561 117.345 119.914 -0.014 0.000 2.498 302 V HA 0.770 4.891 4.120 0.002 0.000 0.279 302 V C 0.936 177.028 176.094 -0.004 0.000 1.048 302 V CA -0.980 61.313 62.300 -0.013 0.000 0.967 302 V CB 1.390 33.203 31.823 -0.015 0.000 0.988 302 V HN 0.315 nan 8.190 nan 0.000 0.473 303 M N 4.735 124.334 119.600 -0.002 0.000 2.241 303 M HA 0.520 5.001 4.480 0.002 0.000 0.335 303 M C -0.409 175.895 176.300 0.008 0.000 1.122 303 M CA 0.170 55.472 55.300 0.003 0.000 1.164 303 M CB 1.087 33.689 32.600 0.003 0.000 1.459 303 M HN 0.633 nan 8.290 nan 0.000 0.461 304 I N 1.898 122.474 120.570 0.009 0.000 2.465 304 I HA 0.258 4.429 4.170 0.002 0.000 0.291 304 I C 0.122 176.246 176.117 0.011 0.000 1.014 304 I CA -0.473 60.834 61.300 0.012 0.000 1.093 304 I CB 1.954 39.962 38.000 0.013 0.000 1.267 304 I HN 0.644 nan 8.210 nan 0.000 0.431 305 K N 4.325 124.733 120.400 0.012 0.000 2.253 305 K HA 0.233 4.554 4.320 0.002 0.000 0.225 305 K C 0.346 176.952 176.600 0.009 0.000 1.037 305 K CA 1.193 57.486 56.287 0.010 0.000 0.928 305 K CB 0.213 32.719 32.500 0.009 0.000 1.057 305 K HN 0.518 nan 8.250 nan 0.000 0.462 306 N N 0.091 118.797 118.700 0.010 0.000 2.918 306 N HA 0.218 4.959 4.740 0.002 0.000 0.270 306 N C -0.646 174.871 175.510 0.012 0.000 1.536 306 N CA 0.350 53.405 53.050 0.009 0.000 0.877 306 N CB 0.960 39.450 38.487 0.007 0.000 1.190 306 N HN 0.580 nan 8.380 nan 0.000 0.492 307 G N 0.633 109.442 108.800 0.014 0.000 2.328 307 G HA2 -0.263 3.698 3.960 0.002 0.000 0.256 307 G HA3 -0.263 3.698 3.960 0.002 0.000 0.256 307 G C 0.426 175.344 174.900 0.030 0.000 1.014 307 G CA 0.222 45.335 45.100 0.021 0.000 0.620 307 G HN 0.591 nan 8.290 nan 0.000 0.530 308 G N -0.959 107.858 108.800 0.028 0.000 2.441 308 G HA2 0.626 4.587 3.960 0.002 0.000 0.334 308 G HA3 0.626 4.587 3.960 0.002 0.000 0.334 308 G C -0.105 174.812 174.900 0.029 0.000 1.161 308 G CA 0.011 45.131 45.100 0.034 0.000 0.935 308 G HN 0.861 nan 8.290 nan 0.000 0.488 309 V N 1.688 121.622 119.914 0.034 0.000 2.425 309 V HA 0.032 4.153 4.120 0.002 0.000 0.276 309 V C 0.937 177.047 176.094 0.027 0.000 1.017 309 V CA 0.030 62.348 62.300 0.030 0.000 1.062 309 V CB 0.528 32.372 31.823 0.036 0.000 0.997 309 V HN 0.855 nan 8.190 nan 0.000 0.476 310 Q N 5.309 125.122 119.800 0.021 0.000 2.361 310 Q HA 0.391 4.732 4.340 0.002 0.000 0.276 310 Q C -0.515 175.502 176.000 0.028 0.000 1.022 310 Q CA -0.079 55.736 55.803 0.020 0.000 0.898 310 Q CB 1.162 29.909 28.738 0.015 0.000 1.246 310 Q HN 0.719 nan 8.270 nan 0.000 0.410 311 V N -0.170 119.764 119.914 0.032 0.000 3.202 311 V HA 0.593 4.714 4.120 0.002 0.000 0.306 311 V C -1.325 174.801 176.094 0.053 0.000 1.283 311 V CA -0.902 61.429 62.300 0.051 0.000 1.065 311 V CB 1.901 33.764 31.823 0.066 0.000 1.079 311 V HN 1.005 nan 8.190 nan 0.000 0.448 312 D N -1.332 119.118 120.400 0.083 0.000 2.449 312 D HA 0.391 5.032 4.640 0.002 0.000 0.250 312 D C 0.673 177.050 176.300 0.129 0.000 1.050 312 D CA -0.470 53.590 54.000 0.099 0.000 1.024 312 D CB 1.282 42.149 40.800 0.112 0.000 1.218 312 D HN 0.685 nan 8.370 nan 0.000 0.566 313 E N -0.943 119.345 120.200 0.147 0.000 2.253 313 E HA -0.255 4.096 4.350 0.002 0.000 0.202 313 E C 0.674 177.293 176.600 0.032 0.000 1.014 313 E CA 1.428 57.891 56.400 0.106 0.000 0.823 313 E CB -0.357 29.414 29.700 0.120 0.000 0.736 313 E HN 0.464 nan 8.360 nan 0.000 0.478 314 Y N -0.415 119.908 120.300 0.039 0.000 2.466 314 Y HA 0.113 4.664 4.550 0.002 0.000 0.272 314 Y C 0.954 176.872 175.900 0.031 0.000 1.169 314 Y CA 0.154 58.267 58.100 0.022 0.000 1.285 314 Y CB 0.589 39.049 38.460 0.001 0.000 1.078 314 Y HN -0.185 nan 8.280 nan 0.000 0.523 315 S N -0.088 115.703 115.700 0.153 0.000 3.450 315 S HA -0.176 4.295 4.470 0.002 0.000 0.288 315 S C 0.099 174.813 174.600 0.189 0.000 1.256 315 S CA 0.186 58.466 58.200 0.134 0.000 0.910 315 S CB -1.097 62.161 63.200 0.097 0.000 1.090 315 S HN 0.440 nan 8.310 nan 0.000 0.630 316 R N 1.902 122.520 120.500 0.196 0.000 2.312 316 R HA 0.445 4.786 4.340 0.002 0.000 0.311 316 R C 1.163 177.521 176.300 0.096 0.000 1.004 316 R CA 0.125 56.345 56.100 0.200 0.000 0.902 316 R CB 0.842 31.249 30.300 0.179 0.000 1.073 316 R HN 0.499 nan 8.270 nan 0.000 0.457 317 T N -1.205 113.371 114.554 0.037 0.000 3.051 317 T HA -0.016 4.335 4.350 0.002 0.000 0.356 317 T C 1.234 175.933 174.700 -0.002 0.000 1.204 317 T CA -0.347 61.757 62.100 0.007 0.000 0.990 317 T CB 0.257 69.109 68.868 -0.027 0.000 1.628 317 T HN 0.714 nan 8.240 nan 0.000 0.550 318 N N -0.428 118.265 118.700 -0.011 0.000 2.280 318 N HA 0.068 4.809 4.740 0.002 0.000 0.192 318 N C -0.407 175.090 175.510 -0.022 0.000 1.109 318 N CA -0.133 52.911 53.050 -0.010 0.000 0.855 318 N CB 0.299 38.783 38.487 -0.005 0.000 0.974 318 N HN 0.344 nan 8.380 nan 0.000 0.482 319 V N 2.345 122.234 119.914 -0.042 0.000 2.304 319 V HA 0.173 4.294 4.120 0.002 0.000 0.278 319 V C 0.397 176.439 176.094 -0.085 0.000 1.018 319 V CA -1.117 61.151 62.300 -0.054 0.000 0.814 319 V CB 0.733 32.522 31.823 -0.057 0.000 1.021 319 V HN 0.310 nan 8.190 nan 0.000 0.440 320 S N 4.618 120.285 115.700 -0.055 0.000 2.631 320 S HA -0.086 4.385 4.470 0.002 0.000 0.311 320 S C 1.184 175.718 174.600 -0.110 0.000 1.254 320 S CA 0.631 58.801 58.200 -0.049 0.000 1.039 320 S CB -0.155 63.043 63.200 -0.004 0.000 0.753 320 S HN 1.780 nan 8.310 nan 0.000 0.494 321 N N 0.465 119.058 118.700 -0.179 0.000 2.965 321 N HA -0.244 4.497 4.740 0.002 0.000 0.232 321 N C -0.715 174.399 175.510 -0.659 0.000 0.913 321 N CA 1.560 54.462 53.050 -0.246 0.000 0.981 321 N CB -2.109 36.450 38.487 0.118 0.000 1.077 321 N HN 0.793 nan 8.380 nan 0.000 0.589 322 I N 1.591 121.714 120.570 -0.745 0.000 2.411 322 I HA 0.364 4.535 4.170 0.002 0.000 0.284 322 I C -0.655 175.099 176.117 -0.604 0.000 1.012 322 I CA -0.879 60.092 61.300 -0.548 0.000 1.119 322 I CB 0.650 38.518 38.000 -0.221 0.000 1.261 322 I HN -0.026 nan 8.210 nan 0.000 0.448 323 Y N 4.505 124.820 120.300 0.025 0.000 2.487 323 Y HA 0.829 5.380 4.550 0.002 0.000 0.337 323 Y C 0.219 176.137 175.900 0.029 0.000 1.076 323 Y CA -1.227 56.883 58.100 0.015 0.000 1.115 323 Y CB 1.601 40.053 38.460 -0.013 0.000 1.235 323 Y HN 0.510 nan 8.280 nan 0.000 0.468 324 A N 2.405 125.337 122.820 0.187 0.000 2.381 324 A HA 0.833 5.154 4.320 0.002 0.000 0.299 324 A C -1.380 176.274 177.584 0.117 0.000 1.049 324 A CA -0.595 51.517 52.037 0.125 0.000 0.715 324 A CB 0.631 19.681 19.000 0.084 0.000 1.222 324 A HN 0.711 nan 8.150 nan 0.000 0.428 325 I N -0.783 119.852 120.570 0.108 0.000 3.074 325 I HA 1.003 5.174 4.170 0.002 0.000 0.310 325 I C 0.472 176.647 176.117 0.097 0.000 1.153 325 I CA -0.093 61.267 61.300 0.100 0.000 0.993 325 I CB 1.383 39.439 38.000 0.093 0.000 1.237 325 I HN 2.117 nan 8.210 nan 0.000 0.443 326 G N 2.452 111.312 108.800 0.100 0.000 2.615 326 G HA2 -0.194 3.767 3.960 0.002 0.000 0.218 326 G HA3 -0.194 3.767 3.960 0.002 0.000 0.218 326 G C 0.075 175.033 174.900 0.096 0.000 1.339 326 G CA 0.359 45.520 45.100 0.100 0.000 0.884 326 G HN 0.838 nan 8.290 nan 0.000 0.559 327 D N -0.761 119.701 120.400 0.104 0.000 2.149 327 D HA -0.111 4.530 4.640 0.002 0.000 0.194 327 D C 2.575 178.933 176.300 0.097 0.000 1.001 327 D CA 1.680 55.745 54.000 0.109 0.000 0.849 327 D CB -0.388 40.490 40.800 0.131 0.000 0.939 327 D HN 0.592 nan 8.370 nan 0.000 0.449 328 V N 0.769 120.740 119.914 0.095 0.000 2.527 328 V HA -0.250 3.871 4.120 0.002 0.000 0.255 328 V C 2.173 178.307 176.094 0.067 0.000 1.081 328 V CA 2.493 64.843 62.300 0.084 0.000 1.092 328 V CB -0.588 31.283 31.823 0.079 0.000 0.673 328 V HN 0.465 nan 8.190 nan 0.000 0.470 329 T N -3.354 111.237 114.554 0.062 0.000 3.107 329 T HA 0.047 4.398 4.350 0.002 0.000 0.249 329 T C 0.996 175.711 174.700 0.026 0.000 1.096 329 T CA 0.415 62.540 62.100 0.042 0.000 1.012 329 T CB -0.504 68.388 68.868 0.039 0.000 0.977 329 T HN 0.497 nan 8.240 nan 0.000 0.527 330 N N 1.128 119.852 118.700 0.040 0.000 2.708 330 N HA -0.179 4.562 4.740 0.002 0.000 0.251 330 N C 0.612 176.123 175.510 0.002 0.000 1.017 330 N CA 0.539 53.609 53.050 0.033 0.000 0.742 330 N CB -0.613 37.892 38.487 0.030 0.000 0.943 330 N HN 0.651 nan 8.380 nan 0.000 0.539 331 R N -0.995 119.493 120.500 -0.020 0.000 1.986 331 R HA 0.339 4.680 4.340 0.002 0.000 0.208 331 R C 0.278 176.559 176.300 -0.033 0.000 1.376 331 R CA 0.891 56.935 56.100 -0.093 0.000 1.075 331 R CB 0.387 30.527 30.300 -0.267 0.000 0.925 331 R HN 0.029 nan 8.270 nan 0.000 0.475 332 V N 2.006 121.934 119.914 0.022 0.000 2.419 332 V HA 0.277 4.398 4.120 0.002 0.000 0.287 332 V C -0.627 175.520 176.094 0.089 0.000 1.017 332 V CA -0.349 61.992 62.300 0.069 0.000 0.844 332 V CB 1.601 33.493 31.823 0.115 0.000 1.011 332 V HN 0.348 nan 8.190 nan 0.000 0.429 333 M N 6.560 126.216 119.600 0.093 0.000 3.254 333 M HA 0.403 4.884 4.480 0.002 0.000 0.257 333 M C -0.938 175.427 176.300 0.108 0.000 1.490 333 M CA 0.644 56.014 55.300 0.117 0.000 1.620 333 M CB -0.509 32.182 32.600 0.152 0.000 1.157 333 M HN 0.425 nan 8.290 nan 0.000 0.541 334 L N -0.028 121.246 121.223 0.084 0.000 2.422 334 L HA 0.389 4.730 4.340 0.002 0.000 0.264 334 L C 1.151 178.062 176.870 0.068 0.000 0.984 334 L CA -0.549 54.326 54.840 0.059 0.000 0.819 334 L CB 2.331 44.404 42.059 0.023 0.000 1.330 334 L HN 0.329 nan 8.230 nan 0.000 0.410 335 T N 1.186 115.779 114.554 0.065 0.000 2.607 335 T HA -0.110 4.241 4.350 0.002 0.000 0.267 335 T C -1.091 173.639 174.700 0.049 0.000 1.049 335 T CA 1.855 63.991 62.100 0.061 0.000 1.162 335 T CB -0.709 68.191 68.868 0.053 0.000 0.863 335 T HN 0.495 nan 8.240 nan 0.000 0.424 336 P HA -0.047 nan 4.420 nan 0.000 0.216 336 P C 1.648 178.959 177.300 0.019 0.000 1.153 336 P CA 0.671 63.785 63.100 0.023 0.000 0.858 336 P CB -0.289 31.419 31.700 0.014 0.000 0.789 337 V N 0.099 120.029 119.914 0.028 0.000 2.343 337 V HA -0.274 3.847 4.120 0.002 0.000 0.247 337 V C 2.504 178.627 176.094 0.048 0.000 1.051 337 V CA 2.203 64.520 62.300 0.028 0.000 1.036 337 V CB -1.758 30.114 31.823 0.083 0.000 0.654 337 V HN 0.120 nan 8.190 nan 0.000 0.451 338 A N 0.237 123.098 122.820 0.068 0.000 1.851 338 A HA -0.212 4.109 4.320 0.002 0.000 0.216 338 A C 2.185 179.806 177.584 0.062 0.000 1.195 338 A CA 2.168 54.251 52.037 0.077 0.000 0.622 338 A CB -0.644 18.406 19.000 0.083 0.000 0.831 338 A HN 0.480 nan 8.150 nan 0.000 0.444 339 I N 0.086 120.688 120.570 0.054 0.000 2.194 339 I HA -0.335 3.836 4.170 0.002 0.000 0.246 339 I C 2.545 178.684 176.117 0.037 0.000 1.093 339 I CA 1.775 63.106 61.300 0.051 0.000 1.355 339 I CB -0.515 37.511 38.000 0.042 0.000 1.046 339 I HN 0.528 nan 8.210 nan 0.000 0.413 340 N N 0.709 119.417 118.700 0.013 0.000 2.166 340 N HA -0.211 4.530 4.740 0.002 0.000 0.186 340 N C 1.784 177.282 175.510 -0.020 0.000 1.019 340 N CA 1.337 54.378 53.050 -0.014 0.000 0.856 340 N CB 0.083 38.537 38.487 -0.055 0.000 0.993 340 N HN 0.446 nan 8.380 nan 0.000 0.426 341 E N 0.274 120.472 120.200 -0.002 0.000 2.072 341 E HA -0.112 4.239 4.350 0.002 0.000 0.191 341 E C 2.013 178.621 176.600 0.014 0.000 0.985 341 E CA 0.965 57.371 56.400 0.010 0.000 0.801 341 E CB -0.078 29.664 29.700 0.069 0.000 0.750 341 E HN 0.410 nan 8.360 nan 0.000 0.452 342 A N 1.426 124.269 122.820 0.038 0.000 1.865 342 A HA -0.180 4.141 4.320 0.002 0.000 0.217 342 A C 2.388 179.995 177.584 0.037 0.000 1.191 342 A CA 1.890 53.956 52.037 0.048 0.000 0.623 342 A CB -0.800 18.249 19.000 0.082 0.000 0.826 342 A HN 0.318 nan 8.150 nan 0.000 0.444 343 A N -0.229 122.618 122.820 0.046 0.000 1.877 343 A HA 0.141 4.462 4.320 0.002 0.000 0.216 343 A C 2.536 180.132 177.584 0.020 0.000 1.186 343 A CA 2.279 54.350 52.037 0.056 0.000 0.620 343 A CB -1.115 17.921 19.000 0.060 0.000 0.822 343 A HN 1.127 nan 8.150 nan 0.000 0.443 344 A N -0.191 122.620 122.820 -0.015 0.000 1.908 344 A HA -0.080 4.241 4.320 0.002 0.000 0.218 344 A C 2.167 179.709 177.584 -0.071 0.000 1.181 344 A CA 1.626 53.634 52.037 -0.047 0.000 0.627 344 A CB -0.626 18.322 19.000 -0.087 0.000 0.818 344 A HN 0.552 nan 8.150 nan 0.000 0.445 345 L N 0.352 121.525 121.223 -0.083 0.000 1.955 345 L HA -0.158 4.183 4.340 0.002 0.000 0.213 345 L C 2.452 179.160 176.870 -0.270 0.000 1.072 345 L CA 2.601 57.341 54.840 -0.167 0.000 0.755 345 L CB -1.204 40.770 42.059 -0.141 0.000 0.888 345 L HN 0.260 nan 8.230 nan 0.000 0.432 346 V N 0.842 120.648 119.914 -0.180 0.000 2.278 346 V HA -0.356 3.765 4.120 0.002 0.000 0.251 346 V C 2.446 178.387 176.094 -0.255 0.000 1.062 346 V CA 2.237 64.427 62.300 -0.184 0.000 1.038 346 V CB -0.754 31.106 31.823 0.062 0.000 0.646 346 V HN 0.477 nan 8.190 nan 0.000 0.447 347 D N -0.221 120.121 120.400 -0.096 0.000 2.092 347 D HA -0.144 4.497 4.640 0.002 0.000 0.193 347 D C 2.305 178.513 176.300 -0.153 0.000 0.994 347 D CA 1.952 55.922 54.000 -0.051 0.000 0.828 347 D CB -0.543 40.286 40.800 0.050 0.000 0.963 347 D HN 0.409 nan 8.370 nan 0.000 0.450 348 T N -0.081 114.385 114.554 -0.146 0.000 2.849 348 T HA -0.091 4.260 4.350 0.002 0.000 0.270 348 T C 2.001 176.529 174.700 -0.287 0.000 1.066 348 T CA 0.583 62.604 62.100 -0.131 0.000 1.130 348 T CB -0.035 68.811 68.868 -0.036 0.000 0.864 348 T HN -0.021 nan 8.240 nan 0.000 0.481 349 V N -0.404 119.190 119.914 -0.533 0.000 2.521 349 V HA 0.170 4.291 4.120 0.002 0.000 0.239 349 V C 0.972 176.603 176.094 -0.772 0.000 1.053 349 V CA 0.940 62.751 62.300 -0.815 0.000 1.073 349 V CB -0.097 30.892 31.823 -1.390 0.000 0.746 349 V HN 0.383 nan 8.190 nan 0.000 0.476 350 F N 0.478 120.134 119.950 -0.491 0.000 2.684 350 F HA 0.650 5.178 4.527 0.002 0.000 0.298 350 F C 0.781 176.175 175.800 -0.677 0.000 1.120 350 F CA -0.390 57.274 58.000 -0.559 0.000 1.332 350 F CB 0.043 38.590 39.000 -0.755 0.000 0.986 350 F HN 0.124 nan 8.300 nan 0.000 0.524 351 G N -0.693 107.945 108.800 -0.270 0.000 2.818 351 G HA2 0.375 4.336 3.960 0.002 0.000 0.286 351 G HA3 0.375 4.336 3.960 0.002 0.000 0.286 351 G C 0.657 175.586 174.900 0.048 0.000 1.364 351 G CA -0.027 45.088 45.100 0.025 0.000 0.938 351 G HN 0.036 nan 8.290 nan 0.000 0.490 352 T N -2.570 112.046 114.554 0.104 0.000 2.962 352 T HA 0.096 4.447 4.350 0.002 0.000 0.270 352 T C 0.929 175.655 174.700 0.043 0.000 1.088 352 T CA 1.665 63.805 62.100 0.067 0.000 1.127 352 T CB -0.481 68.432 68.868 0.075 0.000 0.883 352 T HN 0.989 nan 8.240 nan 0.000 0.493 353 T N 0.327 114.909 114.554 0.046 0.000 2.921 353 T HA 0.635 4.986 4.350 0.002 0.000 0.297 353 T C -3.470 171.258 174.700 0.047 0.000 1.013 353 T CA -2.003 60.123 62.100 0.043 0.000 0.990 353 T CB 2.056 70.954 68.868 0.051 0.000 1.023 353 T HN -0.103 nan 8.240 nan 0.000 0.447 354 P HA 0.455 nan 4.420 nan 0.000 0.281 354 P C -0.607 176.832 177.300 0.232 0.000 1.252 354 P CA -0.532 62.660 63.100 0.154 0.000 0.778 354 P CB 0.601 32.372 31.700 0.118 0.000 0.895 355 R N 2.424 123.020 120.500 0.160 0.000 2.584 355 R HA 0.492 4.833 4.340 0.002 0.000 0.276 355 R C -1.138 175.023 176.300 -0.231 0.000 1.046 355 R CA -0.808 55.283 56.100 -0.014 0.000 0.906 355 R CB 1.660 31.956 30.300 -0.006 0.000 1.215 355 R HN 0.484 nan 8.270 nan 0.000 0.449 356 K N 1.389 121.551 120.400 -0.397 0.000 2.350 356 K HA 0.498 4.819 4.320 0.002 0.000 0.241 356 K C -0.895 175.551 176.600 -0.257 0.000 0.994 356 K CA -0.900 55.114 56.287 -0.455 0.000 0.839 356 K CB 1.988 34.031 32.500 -0.762 0.000 1.244 356 K HN 0.321 nan 8.250 nan 0.000 0.443 357 T N 0.924 115.338 114.554 -0.233 0.000 2.909 357 T HA 0.067 4.418 4.350 0.002 0.000 0.289 357 T C -0.857 173.646 174.700 -0.329 0.000 1.005 357 T CA -0.224 61.694 62.100 -0.303 0.000 1.084 357 T CB 0.796 69.386 68.868 -0.463 0.000 0.975 357 T HN 0.544 nan 8.240 nan 0.000 0.509 358 D N 0.741 120.974 120.400 -0.277 0.000 2.428 358 D HA 0.173 4.814 4.640 0.002 0.000 0.221 358 D C 0.346 176.522 176.300 -0.206 0.000 1.123 358 D CA -0.364 53.538 54.000 -0.163 0.000 0.869 358 D CB 0.455 41.202 40.800 -0.088 0.000 1.032 358 D HN 0.536 nan 8.370 nan 0.000 0.506 359 H N 0.796 119.850 119.070 -0.026 0.000 2.547 359 H HA 0.116 4.673 4.556 0.002 0.000 0.266 359 H C 0.688 176.007 175.328 -0.016 0.000 0.988 359 H CA 0.340 56.377 56.048 -0.018 0.000 1.147 359 H CB 0.291 30.045 29.762 -0.014 0.000 1.365 359 H HN 0.291 nan 8.280 nan 0.000 0.589 360 T N -1.866 112.726 114.554 0.063 0.000 2.934 360 T HA 0.303 4.654 4.350 0.002 0.000 0.283 360 T C 0.634 175.339 174.700 0.009 0.000 1.005 360 T CA -1.017 61.107 62.100 0.039 0.000 1.041 360 T CB 1.547 70.437 68.868 0.036 0.000 1.042 360 T HN 0.368 nan 8.240 nan 0.000 0.505 361 R N -0.911 119.591 120.500 0.004 0.000 3.847 361 R HA -0.115 4.226 4.340 0.002 0.000 0.304 361 R C -0.385 175.901 176.300 -0.023 0.000 1.203 361 R CA 0.415 56.507 56.100 -0.013 0.000 0.835 361 R CB -2.488 27.806 30.300 -0.009 0.000 1.253 361 R HN 0.567 nan 8.270 nan 0.000 0.516 362 V N 1.347 121.249 119.914 -0.020 0.000 2.470 362 V HA 0.322 4.443 4.120 0.002 0.000 0.276 362 V C 1.285 177.357 176.094 -0.036 0.000 1.040 362 V CA 0.348 62.632 62.300 -0.026 0.000 1.008 362 V CB 1.133 32.947 31.823 -0.014 0.000 0.990 362 V HN 0.387 nan 8.190 nan 0.000 0.477 363 A N 5.144 127.943 122.820 -0.035 0.000 2.366 363 A HA 0.743 5.064 4.320 0.002 0.000 0.249 363 A C 0.474 178.034 177.584 -0.039 0.000 1.084 363 A CA 0.451 52.463 52.037 -0.040 0.000 0.794 363 A CB 0.540 19.521 19.000 -0.031 0.000 1.034 363 A HN 1.354 nan 8.150 nan 0.000 0.491 364 S N -0.905 114.767 115.700 -0.046 0.000 2.615 364 S HA 0.805 5.276 4.470 0.002 0.000 0.268 364 S C -0.702 173.862 174.600 -0.060 0.000 1.146 364 S CA -0.061 58.109 58.200 -0.050 0.000 0.818 364 S CB 0.867 64.025 63.200 -0.070 0.000 1.111 364 S HN 2.475 nan 8.310 nan 0.000 0.465 365 A N 0.184 122.943 122.820 -0.101 0.000 2.569 365 A HA 0.880 5.201 4.320 0.002 0.000 0.290 365 A C -1.501 175.950 177.584 -0.220 0.000 1.136 365 A CA -0.782 51.127 52.037 -0.215 0.000 0.710 365 A CB 1.589 20.282 19.000 -0.511 0.000 1.303 365 A HN 1.466 nan 8.150 nan 0.000 0.413 366 V N 0.600 120.342 119.914 -0.286 0.000 2.443 366 V HA 0.350 4.471 4.120 0.002 0.000 0.293 366 V C -1.058 174.883 176.094 -0.256 0.000 1.021 366 V CA -0.046 62.150 62.300 -0.174 0.000 0.848 366 V CB 1.074 32.779 31.823 -0.197 0.000 0.998 366 V HN 0.730 nan 8.190 nan 0.000 0.424 367 F N 3.286 123.230 119.950 -0.011 0.000 2.833 367 F HA 0.198 4.726 4.527 0.002 0.000 0.327 367 F C 1.521 177.286 175.800 -0.059 0.000 1.184 367 F CA -0.206 57.772 58.000 -0.037 0.000 1.328 367 F CB -0.085 38.891 39.000 -0.040 0.000 1.440 367 F HN 0.567 nan 8.300 nan 0.000 0.569 368 S N -0.316 115.389 115.700 0.009 0.000 2.652 368 S HA 0.625 5.096 4.470 0.002 0.000 0.267 368 S C -0.242 174.344 174.600 -0.023 0.000 1.201 368 S CA -0.682 57.506 58.200 -0.021 0.000 0.996 368 S CB 1.501 64.659 63.200 -0.070 0.000 1.054 368 S HN 0.226 nan 8.310 nan 0.000 0.561 369 I N 1.928 122.479 120.570 -0.031 0.000 2.466 369 I HA 0.361 4.532 4.170 0.002 0.000 0.279 369 I C -2.588 173.509 176.117 -0.034 0.000 1.033 369 I CA -2.095 59.184 61.300 -0.034 0.000 1.123 369 I CB 1.845 39.826 38.000 -0.031 0.000 1.237 369 I HN 0.457 nan 8.210 nan 0.000 0.460 370 P HA 0.375 nan 4.420 nan 0.000 0.278 370 P C -2.600 174.647 177.300 -0.088 0.000 1.258 370 P CA -1.615 61.444 63.100 -0.069 0.000 0.811 370 P CB 0.093 31.740 31.700 -0.089 0.000 1.063 371 P HA 0.339 nan 4.420 nan 0.000 0.276 371 P C -0.618 176.571 177.300 -0.186 0.000 1.261 371 P CA -0.051 62.955 63.100 -0.157 0.000 0.800 371 P CB 0.998 32.585 31.700 -0.189 0.000 1.066 372 I N -0.719 119.718 120.570 -0.221 0.000 2.608 372 I HA 0.586 4.757 4.170 0.002 0.000 0.295 372 I C 0.241 176.268 176.117 -0.149 0.000 1.049 372 I CA -0.624 60.579 61.300 -0.160 0.000 1.063 372 I CB 2.400 40.327 38.000 -0.122 0.000 1.248 372 I HN 0.403 nan 8.210 nan 0.000 0.424 373 G N 2.150 110.905 108.800 -0.075 0.000 2.617 373 G HA2 0.639 4.600 3.960 0.002 0.000 0.306 373 G HA3 0.639 4.600 3.960 0.002 0.000 0.306 373 G C -1.329 173.579 174.900 0.014 0.000 1.360 373 G CA -0.342 44.725 45.100 -0.056 0.000 0.983 373 G HN 0.478 nan 8.290 nan 0.000 0.496 374 T N -0.829 113.730 114.554 0.009 0.000 2.868 374 T HA 0.596 4.947 4.350 0.002 0.000 0.306 374 T C -1.660 172.992 174.700 -0.080 0.000 1.224 374 T CA -0.440 61.656 62.100 -0.006 0.000 1.012 374 T CB 1.681 70.628 68.868 0.131 0.000 1.221 374 T HN 1.119 nan 8.240 nan 0.000 0.499 375 C N 2.478 121.673 119.300 -0.174 0.000 2.931 375 C HA 0.830 5.291 4.460 0.002 0.000 0.370 375 C C 0.571 175.454 174.990 -0.179 0.000 1.071 375 C CA 1.099 60.035 59.018 -0.138 0.000 1.266 375 C CB 0.130 27.814 27.740 -0.092 0.000 1.691 375 C HN 1.742 nan 8.230 nan 0.000 0.511 376 G N 4.208 112.954 108.800 -0.090 0.000 2.681 376 G HA2 -0.084 3.877 3.960 0.002 0.000 0.220 376 G HA3 -0.084 3.877 3.960 0.002 0.000 0.220 376 G C -0.812 174.097 174.900 0.014 0.000 1.353 376 G CA -0.333 44.736 45.100 -0.052 0.000 0.872 376 G HN 1.181 nan 8.290 nan 0.000 0.557 377 L N 0.725 121.977 121.223 0.048 0.000 2.439 377 L HA 0.488 4.829 4.340 0.002 0.000 0.269 377 L C 1.544 178.535 176.870 0.202 0.000 1.179 377 L CA -0.489 54.408 54.840 0.096 0.000 0.828 377 L CB 0.450 42.556 42.059 0.078 0.000 1.106 377 L HN 0.702 nan 8.230 nan 0.000 0.467 378 I N -1.058 119.574 120.570 0.103 0.000 2.713 378 I HA 0.158 4.329 4.170 0.002 0.000 0.300 378 I C 1.372 177.511 176.117 0.037 0.000 1.009 378 I CA -0.660 60.642 61.300 0.003 0.000 1.305 378 I CB 0.951 38.889 38.000 -0.103 0.000 1.430 378 I HN 0.861 nan 8.210 nan 0.000 0.546 379 E N 3.289 123.514 120.200 0.042 0.000 2.033 379 E HA -0.310 4.041 4.350 0.002 0.000 0.199 379 E C 1.379 177.929 176.600 -0.082 0.000 1.011 379 E CA 2.233 58.652 56.400 0.032 0.000 0.815 379 E CB -0.488 29.307 29.700 0.158 0.000 0.755 379 E HN 0.843 nan 8.360 nan 0.000 0.451 380 E N 0.586 120.750 120.200 -0.060 0.000 2.253 380 E HA -0.195 4.156 4.350 0.002 0.000 0.202 380 E C 2.103 178.660 176.600 -0.072 0.000 1.014 380 E CA 1.650 57.989 56.400 -0.102 0.000 0.823 380 E CB -0.164 29.515 29.700 -0.036 0.000 0.736 380 E HN 0.200 nan 8.360 nan 0.000 0.478 381 V N 0.068 119.968 119.914 -0.023 0.000 2.599 381 V HA -0.039 4.082 4.120 0.002 0.000 0.245 381 V C 2.078 178.196 176.094 0.040 0.000 1.046 381 V CA 1.200 63.504 62.300 0.006 0.000 1.065 381 V CB -0.315 31.523 31.823 0.025 0.000 0.703 381 V HN 0.375 nan 8.190 nan 0.000 0.464 382 A N 0.910 123.762 122.820 0.052 0.000 1.883 382 A HA -0.216 4.105 4.320 0.002 0.000 0.217 382 A C 2.371 180.043 177.584 0.148 0.000 1.186 382 A CA 2.363 54.478 52.037 0.131 0.000 0.624 382 A CB -0.776 18.260 19.000 0.060 0.000 0.822 382 A HN 0.630 nan 8.150 nan 0.000 0.444 383 S N -0.551 115.137 115.700 -0.019 0.000 2.547 383 S HA -0.037 4.434 4.470 0.002 0.000 0.235 383 S C 1.446 176.053 174.600 0.013 0.000 0.980 383 S CA 1.395 59.575 58.200 -0.034 0.000 0.941 383 S CB -0.063 62.944 63.200 -0.321 0.000 0.763 383 S HN 0.614 nan 8.310 nan 0.000 0.532 384 K N 0.578 120.987 120.400 0.014 0.000 2.352 384 K HA 0.266 4.587 4.320 0.002 0.000 0.194 384 K C 2.032 178.630 176.600 -0.004 0.000 1.038 384 K CA 0.087 56.376 56.287 0.004 0.000 1.023 384 K CB 0.251 32.744 32.500 -0.011 0.000 0.840 384 K HN 0.208 nan 8.250 nan 0.000 0.519 385 R N -0.681 119.825 120.500 0.011 0.000 2.308 385 R HA 0.152 4.493 4.340 0.002 0.000 0.202 385 R C -0.308 175.761 176.300 -0.384 0.000 0.898 385 R CA 0.308 56.302 56.100 -0.177 0.000 1.046 385 R CB 0.574 30.736 30.300 -0.230 0.000 1.026 385 R HN 0.042 nan 8.270 nan 0.000 0.512 386 Y N -0.116 120.200 120.300 0.027 0.000 2.462 386 Y HA 0.207 4.758 4.550 0.002 0.000 0.346 386 Y C 1.121 177.057 175.900 0.060 0.000 0.976 386 Y CA -0.971 57.156 58.100 0.045 0.000 1.044 386 Y CB 1.986 40.479 38.460 0.056 0.000 1.230 386 Y HN -0.196 nan 8.280 nan 0.000 0.455 387 E N 0.953 121.274 120.200 0.202 0.000 2.158 387 E HA 0.047 4.398 4.350 0.002 0.000 0.191 387 E C -0.682 176.030 176.600 0.186 0.000 0.982 387 E CA 0.747 57.239 56.400 0.154 0.000 0.823 387 E CB 0.432 30.197 29.700 0.108 0.000 0.766 387 E HN 0.361 nan 8.360 nan 0.000 0.468 388 V N 1.722 121.767 119.914 0.217 0.000 2.409 388 V HA 0.319 4.440 4.120 0.002 0.000 0.290 388 V C -0.611 175.632 176.094 0.248 0.000 1.017 388 V CA -0.795 61.645 62.300 0.234 0.000 0.841 388 V CB 1.633 33.593 31.823 0.230 0.000 1.003 388 V HN -0.137 nan 8.190 nan 0.000 0.426 389 V N 3.709 123.768 119.914 0.241 0.000 2.495 389 V HA 0.867 4.988 4.120 0.002 0.000 0.298 389 V C 0.300 176.441 176.094 0.080 0.000 1.031 389 V CA -0.409 61.990 62.300 0.166 0.000 0.871 389 V CB 2.034 33.976 31.823 0.198 0.000 0.988 389 V HN 0.985 nan 8.190 nan 0.000 0.432 390 A N 4.564 127.354 122.820 -0.050 0.000 2.330 390 A HA 0.858 5.179 4.320 0.002 0.000 0.327 390 A C -0.880 176.449 177.584 -0.426 0.000 1.155 390 A CA -0.533 51.250 52.037 -0.424 0.000 0.803 390 A CB 1.556 20.255 19.000 -0.500 0.000 1.208 390 A HN 0.647 nan 8.150 nan 0.000 0.477 391 V N 2.931 122.391 119.914 -0.757 0.000 2.384 391 V HA 0.341 4.462 4.120 0.002 0.000 0.287 391 V C -1.323 174.392 176.094 -0.631 0.000 1.020 391 V CA -0.289 61.651 62.300 -0.599 0.000 0.850 391 V CB 0.824 32.097 31.823 -0.917 0.000 0.987 391 V HN 0.751 nan 8.190 nan 0.000 0.436 392 Y N 5.497 125.650 120.300 -0.244 0.000 2.331 392 Y HA 0.688 5.239 4.550 0.001 0.000 0.338 392 Y C -0.187 175.681 175.900 -0.054 0.000 0.976 392 Y CA -0.736 57.278 58.100 -0.144 0.000 1.137 392 Y CB 1.682 40.084 38.460 -0.096 0.000 1.172 392 Y HN 0.542 nan 8.280 nan 0.000 0.478 393 L N 2.582 123.864 121.223 0.098 0.000 2.365 393 L HA 0.809 5.150 4.340 0.002 0.000 0.273 393 L C -0.746 176.217 176.870 0.154 0.000 1.000 393 L CA -0.297 54.620 54.840 0.129 0.000 0.819 393 L CB 2.199 44.336 42.059 0.130 0.000 1.284 393 L HN 0.466 nan 8.230 nan 0.000 0.418 394 S N 2.522 118.339 115.700 0.195 0.000 2.547 394 S HA 0.846 5.317 4.470 0.002 0.000 0.281 394 S C -1.283 173.508 174.600 0.318 0.000 1.118 394 S CA -0.361 57.992 58.200 0.255 0.000 0.947 394 S CB 1.268 64.641 63.200 0.288 0.000 1.053 394 S HN 0.754 nan 8.310 nan 0.000 0.482 395 S N 3.152 119.052 115.700 0.333 0.000 2.619 395 S HA 0.859 5.330 4.470 0.002 0.000 0.280 395 S C -1.528 173.306 174.600 0.390 0.000 1.150 395 S CA -0.602 57.763 58.200 0.274 0.000 0.978 395 S CB 0.597 63.886 63.200 0.148 0.000 1.041 395 S HN 0.666 nan 8.310 nan 0.000 0.485 396 F N -0.483 119.559 119.950 0.154 0.000 2.693 396 F HA 0.644 5.171 4.527 0.001 0.000 0.309 396 F C -0.797 175.088 175.800 0.142 0.000 1.129 396 F CA -0.885 57.188 58.000 0.121 0.000 0.948 396 F CB 0.774 39.832 39.000 0.097 0.000 1.315 396 F HN 0.232 nan 8.300 nan 0.000 0.447 397 T N 3.274 117.926 114.554 0.163 0.000 2.738 397 T HA 0.479 4.830 4.350 0.002 0.000 0.298 397 T C -2.658 172.168 174.700 0.209 0.000 0.962 397 T CA -1.115 61.037 62.100 0.086 0.000 0.972 397 T CB 0.859 69.786 68.868 0.099 0.000 0.928 397 T HN 0.330 nan 8.240 nan 0.000 0.474 398 P HA 0.071 nan 4.420 nan 0.000 0.267 398 P C 1.078 178.469 177.300 0.152 0.000 1.200 398 P CA -0.552 62.691 63.100 0.238 0.000 0.772 398 P CB 0.526 32.321 31.700 0.158 0.000 0.855 399 L N 4.090 125.388 121.223 0.126 0.000 1.991 399 L HA -0.255 4.086 4.340 0.002 0.000 0.221 399 L C 2.283 179.181 176.870 0.047 0.000 1.079 399 L CA 2.358 57.244 54.840 0.077 0.000 0.778 399 L CB -1.357 40.739 42.059 0.061 0.000 0.893 399 L HN 0.539 nan 8.230 nan 0.000 0.437 400 M N -2.378 117.232 119.600 0.016 0.000 2.144 400 M HA -0.253 4.228 4.480 0.002 0.000 0.260 400 M C 1.975 178.220 176.300 -0.093 0.000 1.067 400 M CA 2.169 57.479 55.300 0.016 0.000 1.095 400 M CB -1.033 31.523 32.600 -0.074 0.000 1.365 400 M HN 0.279 nan 8.290 nan 0.000 0.406 401 H N 1.030 120.158 119.070 0.097 0.000 2.502 401 H HA 0.096 4.653 4.556 0.001 0.000 0.283 401 H C 1.854 177.192 175.328 0.016 0.000 1.015 401 H CA 1.014 57.084 56.048 0.035 0.000 1.298 401 H CB -0.217 29.521 29.762 -0.039 0.000 1.411 401 H HN 0.517 nan 8.280 nan 0.000 0.556 402 K N 0.768 121.227 120.400 0.098 0.000 2.025 402 K HA -0.071 4.250 4.320 0.002 0.000 0.207 402 K C 2.172 178.778 176.600 0.009 0.000 1.049 402 K CA 1.339 57.660 56.287 0.055 0.000 0.933 402 K CB -0.504 32.022 32.500 0.044 0.000 0.714 402 K HN 0.297 nan 8.250 nan 0.000 0.438 403 V N 0.323 120.211 119.914 -0.044 0.000 3.235 403 V HA -0.042 4.079 4.120 0.002 0.000 0.259 403 V C 1.990 177.976 176.094 -0.180 0.000 1.133 403 V CA 1.720 63.914 62.300 -0.176 0.000 1.128 403 V CB -0.183 31.414 31.823 -0.376 0.000 0.757 403 V HN 0.266 nan 8.190 nan 0.000 0.469 404 S N -0.184 115.531 115.700 0.026 0.000 2.527 404 S HA 0.341 4.812 4.470 0.002 0.000 0.222 404 S C 1.860 176.551 174.600 0.151 0.000 0.985 404 S CA 0.931 59.246 58.200 0.193 0.000 0.921 404 S CB 0.192 63.627 63.200 0.393 0.000 0.772 404 S HN 1.766 nan 8.310 nan 0.000 0.529 405 G N 0.756 109.615 108.800 0.098 0.000 2.234 405 G HA2 -0.243 3.718 3.960 0.002 0.000 0.235 405 G HA3 -0.243 3.718 3.960 0.002 0.000 0.235 405 G C 0.377 175.332 174.900 0.091 0.000 0.997 405 G CA 0.051 45.205 45.100 0.089 0.000 0.623 405 G HN 0.705 nan 8.290 nan 0.000 0.514 406 S N 1.868 117.600 115.700 0.053 0.000 4.120 406 S HA 0.294 4.765 4.470 0.002 0.000 0.196 406 S C 1.501 175.920 174.600 -0.302 0.000 1.447 406 S CA 0.174 58.237 58.200 -0.228 0.000 0.939 406 S CB 0.575 63.481 63.200 -0.491 0.000 1.496 406 S HN 0.576 nan 8.310 nan 0.000 0.460 407 K N 0.831 121.199 120.400 -0.054 0.000 2.360 407 K HA -0.154 4.167 4.320 0.002 0.000 0.201 407 K C 1.263 177.853 176.600 -0.016 0.000 1.046 407 K CA 1.177 57.463 56.287 -0.001 0.000 0.945 407 K CB -0.390 32.152 32.500 0.069 0.000 0.750 407 K HN 0.809 nan 8.250 nan 0.000 0.464 408 Y N 0.675 120.966 120.300 -0.015 0.000 2.583 408 Y HA 0.157 4.708 4.550 0.001 0.000 0.293 408 Y C 0.363 176.225 175.900 -0.063 0.000 1.157 408 Y CA -0.238 57.843 58.100 -0.031 0.000 1.315 408 Y CB -0.364 38.075 38.460 -0.035 0.000 1.021 408 Y HN -0.246 nan 8.280 nan 0.000 0.536 409 K N 2.442 122.546 120.400 -0.494 0.000 2.121 409 K HA 0.134 4.455 4.320 0.002 0.000 0.235 409 K C -0.375 176.112 176.600 -0.189 0.000 1.200 409 K CA -0.003 56.035 56.287 -0.415 0.000 1.115 409 K CB -0.199 31.828 32.500 -0.788 0.000 1.474 409 K HN 0.184 nan 8.250 nan 0.000 0.295 410 T N 2.100 116.587 114.554 -0.111 0.000 2.884 410 T HA 0.107 4.458 4.350 0.002 0.000 0.298 410 T C -0.300 174.306 174.700 -0.157 0.000 0.998 410 T CA -0.257 61.781 62.100 -0.104 0.000 1.124 410 T CB 0.292 69.127 68.868 -0.056 0.000 0.931 410 T HN 0.211 nan 8.240 nan 0.000 0.531 411 F N 3.843 123.531 119.950 -0.438 0.000 2.394 411 F HA 0.547 5.075 4.527 0.001 0.000 0.340 411 F C -0.547 175.048 175.800 -0.340 0.000 1.105 411 F CA -0.627 57.084 58.000 -0.481 0.000 1.124 411 F CB 0.775 39.215 39.000 -0.934 0.000 1.145 411 F HN 0.225 nan 8.300 nan 0.000 0.505 412 V N 5.403 124.995 119.914 -0.537 0.000 2.531 412 V HA 0.758 4.879 4.120 0.002 0.000 0.301 412 V C -0.587 175.441 176.094 -0.111 0.000 1.034 412 V CA -0.750 61.450 62.300 -0.167 0.000 0.865 412 V CB 1.270 33.006 31.823 -0.146 0.000 0.995 412 V HN 0.969 nan 8.190 nan 0.000 0.424 413 A N 4.773 127.719 122.820 0.210 0.000 2.343 413 A HA 0.868 5.189 4.320 0.002 0.000 0.308 413 A C -0.655 177.046 177.584 0.196 0.000 1.092 413 A CA -0.696 51.504 52.037 0.271 0.000 0.751 413 A CB 1.378 20.657 19.000 0.464 0.000 1.203 413 A HN 0.750 nan 8.150 nan 0.000 0.452 414 K N 3.030 123.527 120.400 0.161 0.000 2.482 414 K HA 0.694 5.015 4.320 0.002 0.000 0.251 414 K C -1.751 174.925 176.600 0.127 0.000 0.936 414 K CA -0.442 55.934 56.287 0.149 0.000 0.791 414 K CB 1.304 33.889 32.500 0.143 0.000 1.213 414 K HN 0.695 nan 8.250 nan 0.000 0.428 415 I N 5.665 126.296 120.570 0.101 0.000 2.465 415 I HA 0.413 4.584 4.170 0.002 0.000 0.291 415 I C -0.552 175.617 176.117 0.086 0.000 1.014 415 I CA -1.000 60.304 61.300 0.007 0.000 1.093 415 I CB 1.789 39.692 38.000 -0.162 0.000 1.267 415 I HN 0.492 nan 8.210 nan 0.000 0.431 416 I N 5.260 125.843 120.570 0.021 0.000 2.436 416 I HA 0.428 4.599 4.170 0.002 0.000 0.289 416 I C 0.075 176.176 176.117 -0.026 0.000 1.010 416 I CA -0.212 61.108 61.300 0.032 0.000 1.098 416 I CB 2.246 40.278 38.000 0.054 0.000 1.266 416 I HN 0.627 nan 8.210 nan 0.000 0.434 417 T N 1.034 115.595 114.554 0.011 0.000 2.887 417 T HA 0.399 4.750 4.350 0.002 0.000 0.292 417 T C -0.561 174.103 174.700 -0.059 0.000 1.087 417 T CA -0.938 61.142 62.100 -0.033 0.000 1.009 417 T CB 1.794 70.707 68.868 0.075 0.000 1.203 417 T HN 0.398 nan 8.240 nan 0.000 0.518 418 N N 0.103 118.724 118.700 -0.131 0.000 2.469 418 N HA 0.139 4.880 4.740 0.002 0.000 0.239 418 N C 0.640 176.189 175.510 0.065 0.000 1.053 418 N CA -0.192 52.767 53.050 -0.151 0.000 0.937 418 N CB 0.319 38.618 38.487 -0.313 0.000 1.163 418 N HN 0.838 nan 8.380 nan 0.000 0.509 419 H N 2.352 121.447 119.070 0.042 0.000 2.460 419 H HA -0.049 4.508 4.556 0.002 0.000 0.297 419 H C 1.263 176.639 175.328 0.082 0.000 1.103 419 H CA 1.873 57.979 56.048 0.097 0.000 1.292 419 H CB 0.365 30.226 29.762 0.165 0.000 1.376 419 H HN 0.520 nan 8.280 nan 0.000 0.531 420 S N -0.299 115.432 115.700 0.052 0.000 2.368 420 S HA -0.145 4.326 4.470 0.002 0.000 0.225 420 S C 1.341 175.919 174.600 -0.038 0.000 1.030 420 S CA 1.574 59.766 58.200 -0.013 0.000 0.999 420 S CB -0.077 63.154 63.200 0.052 0.000 0.844 420 S HN 0.849 nan 8.310 nan 0.000 0.459 421 D N -1.796 118.600 120.400 -0.007 0.000 2.469 421 D HA 0.306 4.947 4.640 0.002 0.000 0.213 421 D C 1.118 177.411 176.300 -0.012 0.000 1.135 421 D CA 0.733 54.727 54.000 -0.010 0.000 0.834 421 D CB -0.194 40.611 40.800 0.007 0.000 1.009 421 D HN 0.365 nan 8.370 nan 0.000 0.507 422 G N 0.104 108.906 108.800 0.004 0.000 2.217 422 G HA2 -0.292 3.669 3.960 0.002 0.000 0.246 422 G HA3 -0.292 3.669 3.960 0.002 0.000 0.246 422 G C 0.548 175.420 174.900 -0.047 0.000 0.990 422 G CA 0.291 45.397 45.100 0.009 0.000 0.627 422 G HN 0.459 nan 8.290 nan 0.000 0.522 423 T N 1.255 115.777 114.554 -0.053 0.000 2.939 423 T HA 0.346 4.697 4.350 0.002 0.000 0.312 423 T C 0.690 175.313 174.700 -0.128 0.000 1.064 423 T CA 0.463 62.515 62.100 -0.081 0.000 1.136 423 T CB 1.952 70.781 68.868 -0.064 0.000 1.035 423 T HN 0.643 nan 8.240 nan 0.000 0.538 424 V N 5.371 125.195 119.914 -0.150 0.000 2.385 424 V HA 0.163 4.284 4.120 0.002 0.000 0.269 424 V C 1.173 177.182 176.094 -0.141 0.000 1.043 424 V CA -0.160 62.020 62.300 -0.200 0.000 0.906 424 V CB 0.776 32.419 31.823 -0.300 0.000 0.995 424 V HN 0.810 nan 8.190 nan 0.000 0.467 425 L N 3.908 125.044 121.223 -0.145 0.000 2.416 425 L HA 0.476 4.817 4.340 0.002 0.000 0.216 425 L C 1.054 177.876 176.870 -0.079 0.000 1.098 425 L CA 0.709 55.480 54.840 -0.114 0.000 0.840 425 L CB 0.159 42.122 42.059 -0.159 0.000 0.981 425 L HN 0.794 nan 8.230 nan 0.000 0.462 426 G N -0.553 108.181 108.800 -0.109 0.000 2.655 426 G HA2 0.498 4.459 3.960 0.002 0.000 0.296 426 G HA3 0.498 4.459 3.960 0.002 0.000 0.296 426 G C -1.914 172.806 174.900 -0.300 0.000 1.485 426 G CA -0.343 44.640 45.100 -0.195 0.000 0.869 426 G HN -0.292 nan 8.290 nan 0.000 0.540 427 V N 2.964 122.592 119.914 -0.476 0.000 2.577 427 V HA 0.601 4.722 4.120 0.002 0.000 0.303 427 V C -0.976 174.794 176.094 -0.540 0.000 1.042 427 V CA -0.882 61.226 62.300 -0.320 0.000 0.872 427 V CB 1.744 33.526 31.823 -0.069 0.000 0.998 427 V HN 0.807 nan 8.190 nan 0.000 0.423 428 H N 5.496 124.580 119.070 0.024 0.000 2.609 428 H HA 0.680 5.237 4.556 0.001 0.000 0.344 428 H C -1.100 174.222 175.328 -0.010 0.000 1.040 428 H CA -0.483 55.569 56.048 0.007 0.000 1.216 428 H CB 2.362 32.124 29.762 -0.000 0.000 1.529 428 H HN 0.436 nan 8.280 nan 0.000 0.519 429 L N 2.999 124.248 121.223 0.044 0.000 2.354 429 L HA 0.502 4.843 4.340 0.002 0.000 0.264 429 L C -0.891 175.833 176.870 -0.245 0.000 1.008 429 L CA -1.169 53.600 54.840 -0.118 0.000 0.819 429 L CB 2.499 44.524 42.059 -0.057 0.000 1.339 429 L HN 0.234 nan 8.230 nan 0.000 0.420 430 L N 1.505 122.415 121.223 -0.522 0.000 2.438 430 L HA 0.987 5.328 4.340 0.002 0.000 0.270 430 L C -0.341 176.086 176.870 -0.737 0.000 0.972 430 L CA 0.274 54.841 54.840 -0.455 0.000 0.831 430 L CB 1.763 43.634 42.059 -0.314 0.000 1.273 430 L HN 0.776 nan 8.230 nan 0.000 0.405 431 G N 2.726 111.283 108.800 -0.405 0.000 2.326 431 G HA2 0.057 4.018 3.960 0.002 0.000 0.413 431 G HA3 0.057 4.018 3.960 0.002 0.000 0.413 431 G C -1.688 173.239 174.900 0.044 0.000 1.444 431 G CA -0.883 44.100 45.100 -0.195 0.000 1.002 431 G HN 0.672 nan 8.290 nan 0.000 0.649 432 D N 0.428 120.917 120.400 0.149 0.000 2.648 432 D HA 0.063 4.704 4.640 0.002 0.000 0.229 432 D C 1.306 177.711 176.300 0.175 0.000 1.119 432 D CA 1.631 55.720 54.000 0.148 0.000 0.850 432 D CB 0.182 41.090 40.800 0.181 0.000 1.169 432 D HN 0.726 nan 8.370 nan 0.000 0.489 433 N N 0.191 118.957 118.700 0.110 0.000 2.965 433 N HA -0.286 4.455 4.740 0.002 0.000 0.232 433 N C 1.106 176.667 175.510 0.086 0.000 0.913 433 N CA 0.759 53.868 53.050 0.099 0.000 0.981 433 N CB -0.969 37.578 38.487 0.099 0.000 1.077 433 N HN 0.486 nan 8.380 nan 0.000 0.589 434 A N 0.747 123.609 122.820 0.070 0.000 1.915 434 A HA -0.158 4.163 4.320 0.002 0.000 0.220 434 A C -0.298 177.269 177.584 -0.027 0.000 1.198 434 A CA 2.347 54.401 52.037 0.029 0.000 0.647 434 A CB -1.334 17.630 19.000 -0.061 0.000 0.825 434 A HN 0.350 nan 8.150 nan 0.000 0.456 435 P HA -0.159 nan 4.420 nan 0.000 0.215 435 P C 1.281 178.576 177.300 -0.008 0.000 1.153 435 P CA 1.396 64.415 63.100 -0.135 0.000 0.853 435 P CB -0.059 31.481 31.700 -0.267 0.000 0.788 436 E N -0.607 119.613 120.200 0.034 0.000 2.072 436 E HA -0.094 4.257 4.350 0.002 0.000 0.191 436 E C 2.171 178.789 176.600 0.030 0.000 0.985 436 E CA 0.965 57.392 56.400 0.044 0.000 0.801 436 E CB -0.710 29.022 29.700 0.053 0.000 0.750 436 E HN 0.334 nan 8.360 nan 0.000 0.452 437 I N 0.801 121.396 120.570 0.042 0.000 2.179 437 I HA -0.248 3.923 4.170 0.002 0.000 0.242 437 I C 2.512 178.643 176.117 0.024 0.000 1.088 437 I CA 0.610 61.936 61.300 0.043 0.000 1.357 437 I CB -0.227 37.831 38.000 0.096 0.000 1.051 437 I HN 0.016 nan 8.210 nan 0.000 0.409 438 I N 0.949 121.531 120.570 0.019 0.000 2.399 438 I HA -0.328 3.843 4.170 0.002 0.000 0.254 438 I C 2.470 178.581 176.117 -0.010 0.000 1.146 438 I CA 1.475 62.776 61.300 0.002 0.000 1.412 438 I CB -0.322 37.669 38.000 -0.014 0.000 1.076 438 I HN 0.246 nan 8.210 nan 0.000 0.432 439 Q N 0.464 120.259 119.800 -0.007 0.000 2.014 439 Q HA -0.177 4.164 4.340 0.002 0.000 0.207 439 Q C 2.261 178.247 176.000 -0.024 0.000 0.993 439 Q CA 2.462 58.258 55.803 -0.012 0.000 0.850 439 Q CB -1.070 27.666 28.738 -0.003 0.000 0.916 439 Q HN 0.501 nan 8.270 nan 0.000 0.417 440 G N 0.380 109.160 108.800 -0.034 0.000 2.432 440 G HA2 -0.172 3.789 3.960 0.002 0.000 0.219 440 G HA3 -0.172 3.789 3.960 0.002 0.000 0.219 440 G C 1.281 176.141 174.900 -0.066 0.000 1.135 440 G CA 0.803 45.872 45.100 -0.052 0.000 0.767 440 G HN 0.388 nan 8.290 nan 0.000 0.550 441 I N 1.914 122.447 120.570 -0.062 0.000 2.454 441 I HA -0.076 4.095 4.170 0.002 0.000 0.254 441 I C 2.888 178.998 176.117 -0.012 0.000 1.156 441 I CA 1.173 62.444 61.300 -0.048 0.000 1.433 441 I CB -1.345 36.650 38.000 -0.008 0.000 1.082 441 I HN 0.229 nan 8.210 nan 0.000 0.432 442 G N 1.317 110.104 108.800 -0.021 0.000 2.402 442 G HA2 -0.166 3.795 3.960 0.002 0.000 0.216 442 G HA3 -0.166 3.795 3.960 0.002 0.000 0.216 442 G C 1.775 176.664 174.900 -0.019 0.000 1.162 442 G CA 0.350 45.438 45.100 -0.019 0.000 0.777 442 G HN 0.353 nan 8.290 nan 0.000 0.539 443 I N 0.478 121.032 120.570 -0.027 0.000 2.226 443 I HA -0.185 3.986 4.170 0.002 0.000 0.245 443 I C 2.813 178.915 176.117 -0.024 0.000 1.100 443 I CA 0.444 61.727 61.300 -0.028 0.000 1.374 443 I CB -0.440 37.538 38.000 -0.036 0.000 1.057 443 I HN 0.164 nan 8.210 nan 0.000 0.413 444 C N 0.914 120.196 119.300 -0.030 0.000 2.393 444 C HA -0.178 4.283 4.460 0.002 0.000 0.276 444 C C 2.702 177.712 174.990 0.034 0.000 1.215 444 C CA 0.868 59.880 59.018 -0.010 0.000 1.743 444 C CB -1.099 26.623 27.740 -0.029 0.000 2.044 444 C HN 0.470 nan 8.230 nan 0.000 0.464 445 L N 0.187 121.433 121.223 0.038 0.000 2.275 445 L HA -0.083 4.258 4.340 0.002 0.000 0.215 445 L C 2.408 179.283 176.870 0.008 0.000 1.119 445 L CA 0.945 55.800 54.840 0.026 0.000 0.790 445 L CB -0.641 41.424 42.059 0.010 0.000 0.919 445 L HN 0.235 nan 8.230 nan 0.000 0.443 446 K N 0.535 120.935 120.400 -0.001 0.000 2.296 446 K HA 0.073 4.394 4.320 0.002 0.000 0.200 446 K C 1.658 178.256 176.600 -0.003 0.000 1.048 446 K CA 0.910 57.194 56.287 -0.006 0.000 0.966 446 K CB -0.085 32.407 32.500 -0.014 0.000 0.754 446 K HN 0.306 nan 8.250 nan 0.000 0.466 447 L N 1.022 122.245 121.223 -0.001 0.000 2.629 447 L HA 0.112 4.453 4.340 0.002 0.000 0.230 447 L C -0.271 176.602 176.870 0.005 0.000 1.151 447 L CA -0.147 54.692 54.840 -0.002 0.000 0.924 447 L CB -0.316 41.738 42.059 -0.008 0.000 1.137 447 L HN 0.196 nan 8.230 nan 0.000 0.457 448 N N 1.027 119.732 118.700 0.009 0.000 2.725 448 N HA -0.172 4.569 4.740 0.002 0.000 0.251 448 N C 0.352 175.868 175.510 0.010 0.000 1.031 448 N CA 0.734 53.789 53.050 0.008 0.000 0.720 448 N CB -0.587 37.904 38.487 0.007 0.000 0.930 448 N HN 0.411 nan 8.380 nan 0.000 0.543 449 A N 0.692 123.532 122.820 0.034 0.000 2.448 449 A HA 0.320 4.641 4.320 0.002 0.000 0.239 449 A C 0.781 178.376 177.584 0.018 0.000 1.080 449 A CA 0.290 52.365 52.037 0.064 0.000 0.779 449 A CB 0.562 19.672 19.000 0.184 0.000 1.026 449 A HN 0.355 nan 8.150 nan 0.000 0.499 450 K N 1.218 121.610 120.400 -0.013 0.000 2.340 450 K HA 0.494 4.815 4.320 0.002 0.000 0.244 450 K C 0.468 176.947 176.600 -0.201 0.000 0.973 450 K CA -0.879 55.345 56.287 -0.105 0.000 0.828 450 K CB 1.366 33.817 32.500 -0.081 0.000 1.226 450 K HN 0.343 nan 8.250 nan 0.000 0.437 451 I N 2.132 122.503 120.570 -0.331 0.000 2.181 451 I HA -0.398 3.773 4.170 0.002 0.000 0.247 451 I C 2.216 177.967 176.117 -0.610 0.000 1.081 451 I CA 2.456 63.455 61.300 -0.502 0.000 1.340 451 I CB -0.233 37.493 38.000 -0.457 0.000 1.036 451 I HN 0.876 nan 8.210 nan 0.000 0.417 452 S N -0.526 114.786 115.700 -0.646 0.000 2.399 452 S HA -0.203 4.268 4.470 0.002 0.000 0.231 452 S C 1.794 176.020 174.600 -0.622 0.000 1.022 452 S CA 1.288 58.821 58.200 -1.112 0.000 0.983 452 S CB -0.827 62.085 63.200 -0.480 0.000 0.803 452 S HN 0.559 nan 8.310 nan 0.000 0.480 453 D N 0.727 120.976 120.400 -0.251 0.000 2.178 453 D HA -0.040 4.601 4.640 0.002 0.000 0.201 453 D C 1.387 177.676 176.300 -0.018 0.000 0.980 453 D CA 0.975 54.925 54.000 -0.083 0.000 0.842 453 D CB -0.260 40.545 40.800 0.009 0.000 0.948 453 D HN 0.407 nan 8.370 nan 0.000 0.472 454 F N 1.033 120.804 119.950 -0.297 0.000 2.037 454 F HA -0.140 4.388 4.527 0.001 0.000 0.291 454 F C 2.382 178.101 175.800 -0.135 0.000 1.137 454 F CA 0.588 58.474 58.000 -0.190 0.000 1.178 454 F CB -1.558 37.342 39.000 -0.168 0.000 0.995 454 F HN 0.029 nan 8.300 nan 0.000 0.472 455 Y N -0.536 119.850 120.300 0.142 0.000 2.651 455 Y HA -0.019 4.532 4.550 0.002 0.000 0.296 455 Y C 1.290 177.207 175.900 0.028 0.000 1.150 455 Y CA 0.551 58.682 58.100 0.053 0.000 1.348 455 Y CB -1.790 36.681 38.460 0.019 0.000 0.983 455 Y HN 0.063 nan 8.280 nan 0.000 0.555 456 N N -0.126 118.597 118.700 0.039 0.000 2.336 456 N HA 0.031 4.772 4.740 0.002 0.000 0.189 456 N C -0.253 175.271 175.510 0.024 0.000 1.113 456 N CA 0.463 53.553 53.050 0.066 0.000 0.858 456 N CB 0.167 38.660 38.487 0.010 0.000 0.970 456 N HN 0.259 nan 8.380 nan 0.000 0.471 457 T N 1.363 115.920 114.554 0.004 0.000 2.889 457 T HA 0.380 4.731 4.350 0.002 0.000 0.291 457 T C 0.761 175.457 174.700 -0.007 0.000 0.995 457 T CA -0.310 61.775 62.100 -0.026 0.000 1.092 457 T CB 1.445 70.264 68.868 -0.080 0.000 0.954 457 T HN -0.064 nan 8.240 nan 0.000 0.506 458 I N 2.449 123.009 120.570 -0.015 0.000 2.441 458 I HA 0.330 4.501 4.170 0.002 0.000 0.287 458 I C 1.344 177.451 176.117 -0.017 0.000 1.049 458 I CA -0.172 61.121 61.300 -0.011 0.000 1.381 458 I CB 0.711 38.705 38.000 -0.010 0.000 1.409 458 I HN 0.666 nan 8.210 nan 0.000 0.523 459 G N 5.274 114.067 108.800 -0.013 0.000 2.569 459 G HA2 0.410 4.371 3.960 0.002 0.000 0.249 459 G HA3 0.410 4.371 3.960 0.002 0.000 0.249 459 G C -0.452 174.455 174.900 0.012 0.000 1.216 459 G CA -0.418 44.677 45.100 -0.008 0.000 0.845 459 G HN 0.391 nan 8.290 nan 0.000 0.568 460 V N 1.801 121.726 119.914 0.018 0.000 2.364 460 V HA 0.305 4.426 4.120 0.002 0.000 0.272 460 V C -0.212 175.930 176.094 0.080 0.000 1.036 460 V CA -0.525 61.792 62.300 0.029 0.000 0.880 460 V CB 0.715 32.538 31.823 0.000 0.000 0.991 460 V HN 0.849 nan 8.190 nan 0.000 0.460 461 H N 6.184 125.234 119.070 -0.033 0.000 2.538 461 H HA 0.792 5.349 4.556 0.001 0.000 0.353 461 H C -2.549 172.763 175.328 -0.027 0.000 1.109 461 H CA -1.760 54.267 56.048 -0.035 0.000 1.192 461 H CB 2.221 31.962 29.762 -0.035 0.000 1.555 461 H HN 0.565 nan 8.280 nan 0.000 0.518 462 P HA 0.392 nan 4.420 nan 0.000 0.303 462 P C -1.324 175.882 177.300 -0.156 0.000 1.350 462 P CA -0.640 62.157 63.100 -0.507 0.000 0.880 462 P CB 1.839 33.114 31.700 -0.709 0.000 1.018 463 T N -2.429 112.095 114.554 -0.051 0.000 2.792 463 T HA 0.368 4.719 4.350 0.002 0.000 0.303 463 T C 0.705 175.371 174.700 -0.057 0.000 1.310 463 T CA -0.492 61.580 62.100 -0.047 0.000 1.007 463 T CB 0.944 69.793 68.868 -0.033 0.000 1.335 463 T HN 0.025 nan 8.240 nan 0.000 0.504 464 S N 0.108 115.750 115.700 -0.097 0.000 2.377 464 S HA 0.123 4.594 4.470 0.002 0.000 0.223 464 S C 2.513 176.991 174.600 -0.203 0.000 1.030 464 S CA 0.887 58.945 58.200 -0.236 0.000 0.970 464 S CB -0.863 62.015 63.200 -0.537 0.000 0.830 464 S HN 0.940 nan 8.310 nan 0.000 0.473 465 A N 2.364 125.131 122.820 -0.088 0.000 1.958 465 A HA -0.254 4.067 4.320 0.002 0.000 0.221 465 A C 1.957 179.537 177.584 -0.006 0.000 1.178 465 A CA 1.968 54.000 52.037 -0.009 0.000 0.642 465 A CB -0.836 18.166 19.000 0.004 0.000 0.816 465 A HN 0.783 nan 8.150 nan 0.000 0.453 466 E N -0.676 119.509 120.200 -0.025 0.000 2.331 466 E HA -0.245 4.106 4.350 0.002 0.000 0.199 466 E C 1.408 177.995 176.600 -0.021 0.000 1.008 466 E CA 1.181 57.571 56.400 -0.017 0.000 0.843 466 E CB -0.211 29.489 29.700 -0.000 0.000 0.761 466 E HN 0.537 nan 8.360 nan 0.000 0.507 467 E N 1.273 121.449 120.200 -0.039 0.000 2.077 467 E HA -0.143 4.208 4.350 0.002 0.000 0.193 467 E C 2.245 178.891 176.600 0.078 0.000 0.989 467 E CA 0.933 57.318 56.400 -0.025 0.000 0.800 467 E CB -0.289 29.413 29.700 0.002 0.000 0.746 467 E HN 0.451 nan 8.360 nan 0.000 0.452 468 L N -0.195 121.105 121.223 0.129 0.000 2.189 468 L HA -0.226 4.115 4.340 0.002 0.000 0.214 468 L C 2.133 179.137 176.870 0.223 0.000 1.097 468 L CA 0.794 55.758 54.840 0.207 0.000 0.764 468 L CB -0.357 41.832 42.059 0.217 0.000 0.900 468 L HN 0.130 nan 8.230 nan 0.000 0.436 469 C N -0.715 118.657 119.300 0.119 0.000 2.625 469 C HA 0.115 4.576 4.460 0.002 0.000 0.285 469 C C 1.730 176.796 174.990 0.127 0.000 1.279 469 C CA 0.344 59.434 59.018 0.121 0.000 1.698 469 C CB -1.346 26.416 27.740 0.037 0.000 1.821 469 C HN 0.596 nan 8.230 nan 0.000 0.600 470 S N -1.008 114.753 115.700 0.102 0.000 2.901 470 S HA 0.454 4.925 4.470 0.002 0.000 0.248 470 S C -0.457 174.178 174.600 0.058 0.000 1.021 470 S CA -0.346 57.891 58.200 0.061 0.000 1.090 470 S CB -0.352 62.845 63.200 -0.005 0.000 1.039 470 S HN 0.428 nan 8.310 nan 0.000 0.514 471 M N 2.232 121.892 119.600 0.101 0.000 2.023 471 M HA 0.485 4.966 4.480 0.002 0.000 0.325 471 M C 0.763 177.126 176.300 0.105 0.000 0.963 471 M CA -0.307 55.057 55.300 0.107 0.000 0.928 471 M CB 1.484 34.149 32.600 0.109 0.000 1.429 471 M HN 0.274 nan 8.290 nan 0.000 0.404 472 R N 0.020 120.550 120.500 0.050 0.000 2.250 472 R HA 0.204 4.545 4.340 0.002 0.000 0.194 472 R C -0.087 176.313 176.300 0.168 0.000 0.927 472 R CA 0.448 56.489 56.100 -0.097 0.000 1.052 472 R CB 0.592 30.626 30.300 -0.443 0.000 1.055 472 R HN 0.425 nan 8.270 nan 0.000 0.537 473 T N 3.454 118.116 114.554 0.180 0.000 2.786 473 T HA 0.351 4.702 4.350 0.002 0.000 0.283 473 T C -2.600 172.032 174.700 -0.115 0.000 0.992 473 T CA -1.653 60.494 62.100 0.078 0.000 0.954 473 T CB 2.303 71.182 68.868 0.018 0.000 0.934 473 T HN -0.124 nan 8.240 nan 0.000 0.440 474 P HA 0.238 nan 4.420 nan 0.000 0.269 474 P C 0.408 177.384 177.300 -0.540 0.000 1.215 474 P CA -0.225 62.251 63.100 -1.040 0.000 0.780 474 P CB 0.580 31.404 31.700 -1.460 0.000 0.898 475 S N 0.232 115.657 115.700 -0.458 0.000 2.439 475 S HA 0.092 4.563 4.470 0.002 0.000 0.224 475 S C 0.167 174.727 174.600 -0.066 0.000 1.029 475 S CA 0.779 58.899 58.200 -0.134 0.000 0.946 475 S CB -0.526 62.716 63.200 0.070 0.000 0.797 475 S HN 0.690 nan 8.310 nan 0.000 0.504 476 Y N -1.885 118.099 120.300 -0.528 0.000 2.713 476 Y HA 0.703 5.253 4.550 0.001 0.000 0.335 476 Y C -1.732 173.702 175.900 -0.776 0.000 1.222 476 Y CA -2.317 55.504 58.100 -0.464 0.000 1.061 476 Y CB 0.358 38.663 38.460 -0.259 0.000 1.314 476 Y HN -0.085 nan 8.280 nan 0.000 0.453 477 Y N -0.552 119.604 120.300 -0.240 0.000 2.665 477 Y HA 0.711 5.261 4.550 0.001 0.000 0.336 477 Y C -1.466 174.264 175.900 -0.283 0.000 1.085 477 Y CA -1.789 56.144 58.100 -0.278 0.000 1.096 477 Y CB 1.719 40.064 38.460 -0.191 0.000 1.301 477 Y HN 0.600 nan 8.280 nan 0.000 0.493 478 Y N 0.184 120.590 120.300 0.177 0.000 2.326 478 Y HA 0.588 5.140 4.550 0.002 0.000 0.329 478 Y C -0.978 175.004 175.900 0.137 0.000 0.973 478 Y CA -1.164 57.026 58.100 0.150 0.000 1.162 478 Y CB 1.770 40.303 38.460 0.121 0.000 1.147 478 Y HN 0.222 nan 8.280 nan 0.000 0.456 479 V N 4.131 124.194 119.914 0.248 0.000 2.334 479 V HA 0.285 4.406 4.120 0.002 0.000 0.281 479 V C -0.074 176.115 176.094 0.157 0.000 1.016 479 V CA -1.700 60.701 62.300 0.169 0.000 0.832 479 V CB 1.148 33.032 31.823 0.101 0.000 0.999 479 V HN 0.741 nan 8.190 nan 0.000 0.439 480 K N 4.098 124.584 120.400 0.144 0.000 3.730 480 K HA -0.247 4.074 4.320 0.002 0.000 0.276 480 K C 1.286 177.957 176.600 0.119 0.000 0.904 480 K CA 0.737 57.090 56.287 0.110 0.000 0.741 480 K CB -1.277 31.269 32.500 0.077 0.000 1.542 480 K HN 1.542 nan 8.250 nan 0.000 0.446 481 G N -0.239 108.650 108.800 0.148 0.000 2.228 481 G HA2 -0.370 3.591 3.960 0.002 0.000 0.270 481 G HA3 -0.370 3.591 3.960 0.002 0.000 0.270 481 G C -0.104 174.951 174.900 0.257 0.000 0.976 481 G CA 1.041 46.226 45.100 0.142 0.000 0.636 481 G HN 0.581 nan 8.290 nan 0.000 0.542 482 E N 0.011 120.358 120.200 0.245 0.000 2.242 482 E HA 0.543 4.894 4.350 0.002 0.000 0.275 482 E C 0.003 176.734 176.600 0.219 0.000 1.002 482 E CA -0.780 55.745 56.400 0.209 0.000 0.841 482 E CB 1.379 31.148 29.700 0.115 0.000 1.109 482 E HN 0.229 nan 8.360 nan 0.000 0.394 483 K N 3.324 123.791 120.400 0.113 0.000 2.276 483 K HA 0.239 4.560 4.320 0.002 0.000 0.285 483 K C -0.662 175.929 176.600 -0.014 0.000 1.062 483 K CA -0.029 56.213 56.287 -0.075 0.000 0.918 483 K CB 0.464 32.882 32.500 -0.136 0.000 1.055 483 K HN 0.450 nan 8.250 nan 0.000 0.477 484 M N 2.470 122.083 119.600 0.023 0.000 2.761 484 M HA 0.440 4.921 4.480 0.002 0.000 0.305 484 M C -0.650 175.727 176.300 0.128 0.000 1.235 484 M CA -0.826 54.504 55.300 0.049 0.000 0.850 484 M CB 2.179 34.789 32.600 0.018 0.000 1.744 484 M HN 0.571 nan 8.290 nan 0.000 0.480 485 E N 0.267 120.518 120.200 0.084 0.000 2.429 485 E HA 0.402 4.753 4.350 0.002 0.000 0.276 485 E C -1.428 175.206 176.600 0.056 0.000 0.953 485 E CA -0.918 55.560 56.400 0.130 0.000 0.787 485 E CB 3.057 32.800 29.700 0.071 0.000 1.307 485 E HN 0.407 nan 8.360 nan 0.000 0.458 486 K N 2.525 122.975 120.400 0.082 0.000 2.262 486 K HA 0.211 4.532 4.320 0.002 0.000 0.282 486 K C -1.449 175.162 176.600 0.018 0.000 1.066 486 K CA -1.335 54.965 56.287 0.021 0.000 0.901 486 K CB 0.960 33.486 32.500 0.044 0.000 1.089 486 K HN 0.369 nan 8.250 nan 0.000 0.476 487 P HA -0.157 nan 4.420 nan 0.000 0.216 487 P C 0.203 177.506 177.300 0.006 0.000 1.150 487 P CA 1.153 64.255 63.100 0.002 0.000 0.843 487 P CB 0.360 32.057 31.700 -0.005 0.000 0.787 488 S N 0.000 115.703 115.700 0.006 0.000 2.498 488 S HA 0.000 4.471 4.470 0.002 0.000 0.327 488 S CA 0.000 nan 58.200 nan 0.000 1.107 488 S CB 0.000 nan 63.200 nan 0.000 0.593 488 S HN 0.000 nan 8.310 nan 0.000 0.517