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 2d1i_1_A DATA FIRST_RESID 10 DATA SEQUENCE TLRFAEFEDF PETSEPVWIL GRKYSIFTEK DEILSDVASR LWFTYRKNFP DATA SEQUENCE AIGGTGPTSD TGWGCMLRCG QMIFAQALVC RHLGRDWRWT QRKRQPDSYF DATA SEQUENCE SVLNAFIDRK DSYYSIHQIA QMGVGEGKSI GQWYGPNTVA QVLKKLAVFD DATA SEQUENCE TWSSLAVHIA MDNTVVMEEI RRLCRTSVPC AXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXPSPW RPLVLLIPLR LGLTDINEAY VETLKHCFMM PQSLGVIGGK DATA SEQUENCE PNSAHYFIGY VGEELIYLDP HTTQPAVEPT DGCFIPDESF HCQHPPCRMS DATA SEQUENCE IAELDPSIAV GFFCKTEDDF NDWCQQVKKL SLLGGALPMF ELVEQQPSHL DATA SEQUENCE ACPDVLNLSL DSSD 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.323 174.700 -0.629 0.000 1.109 10 T CA 0.000 61.744 62.100 -0.593 0.000 1.349 10 T CB 0.000 68.625 68.868 -0.405 0.000 0.612 11 L N 1.152 122.278 121.223 -0.162 0.000 2.131 11 L HA 0.084 4.424 4.340 0.000 0.000 0.210 11 L C 2.932 179.794 176.870 -0.013 0.000 1.092 11 L CA 1.804 56.620 54.840 -0.040 0.000 0.759 11 L CB -0.372 41.788 42.059 0.167 0.000 0.903 11 L HN 0.332 nan 8.230 nan 0.000 0.435 12 R N 0.510 121.011 120.500 0.001 0.000 2.103 12 R HA -0.233 4.107 4.340 0.000 0.000 0.242 12 R C 1.707 178.123 176.300 0.193 0.000 1.142 12 R CA 2.324 58.504 56.100 0.134 0.000 0.960 12 R CB -0.290 30.132 30.300 0.202 0.000 0.858 12 R HN 0.484 nan 8.270 nan 0.000 0.439 13 F N -1.249 118.759 119.950 0.096 0.000 2.647 13 F HA 0.560 5.087 4.527 0.000 0.000 0.300 13 F C 0.131 175.920 175.800 -0.018 0.000 1.106 13 F CA -0.895 57.138 58.000 0.055 0.000 1.313 13 F CB -0.178 38.843 39.000 0.036 0.000 1.007 13 F HN -0.087 nan 8.300 nan 0.000 0.536 14 A N 1.785 124.461 122.820 -0.240 0.000 2.406 14 A HA 0.335 4.655 4.320 0.000 0.000 0.243 14 A C 0.386 177.656 177.584 -0.522 0.000 1.082 14 A CA -0.420 51.342 52.037 -0.458 0.000 0.786 14 A CB 0.100 18.659 19.000 -0.734 0.000 1.029 14 A HN 0.625 nan 8.150 nan 0.000 0.495 15 E N 0.548 120.463 120.200 -0.476 0.000 2.249 15 E HA 0.539 4.889 4.350 0.000 0.000 0.280 15 E C -1.717 174.528 176.600 -0.592 0.000 1.016 15 E CA -0.288 55.891 56.400 -0.368 0.000 0.830 15 E CB 0.778 30.390 29.700 -0.147 0.000 1.081 15 E HN 0.363 nan 8.360 nan 0.000 0.395 16 F N 1.731 121.640 119.950 -0.068 0.000 2.467 16 F HA 0.353 4.880 4.527 0.000 0.000 0.336 16 F C 0.313 176.089 175.800 -0.040 0.000 1.123 16 F CA -0.917 57.039 58.000 -0.072 0.000 0.964 16 F CB 1.699 40.650 39.000 -0.080 0.000 1.136 16 F HN 0.332 nan 8.300 nan 0.000 0.447 17 E N 1.757 122.025 120.200 0.114 0.000 2.256 17 E HA 0.174 4.524 4.350 0.000 0.000 0.267 17 E C -0.187 176.490 176.600 0.129 0.000 0.892 17 E CA -0.413 56.047 56.400 0.100 0.000 0.775 17 E CB 2.243 31.965 29.700 0.036 0.000 1.207 17 E HN 0.610 nan 8.360 nan 0.000 0.420 18 D N 0.877 121.351 120.400 0.124 0.000 2.084 18 D HA -0.074 4.566 4.640 0.000 0.000 0.196 18 D C 0.304 176.684 176.300 0.133 0.000 0.985 18 D CA 0.663 54.715 54.000 0.086 0.000 0.826 18 D CB -0.100 40.733 40.800 0.054 0.000 0.978 18 D HN 0.490 nan 8.370 nan 0.000 0.456 19 F N -0.121 119.817 119.950 -0.020 0.000 2.805 19 F HA -0.238 4.289 4.527 0.000 0.000 0.217 19 F C -1.779 173.993 175.800 -0.048 0.000 1.035 19 F CA -0.895 57.090 58.000 -0.024 0.000 0.835 19 F CB -0.445 38.547 39.000 -0.014 0.000 0.687 19 F HN 0.155 nan 8.300 nan 0.000 0.844 20 P HA -0.016 nan 4.420 nan 0.000 0.285 20 P C -0.475 176.542 177.300 -0.472 0.000 1.372 20 P CA 0.404 63.323 63.100 -0.302 0.000 0.764 20 P CB 0.289 31.849 31.700 -0.233 0.000 1.744 21 E N -0.131 119.869 120.200 -0.333 0.000 2.167 21 E HA 0.286 4.637 4.350 0.000 0.000 0.247 21 E C -0.414 176.028 176.600 -0.263 0.000 0.961 21 E CA -0.160 56.070 56.400 -0.285 0.000 0.797 21 E CB 0.390 30.067 29.700 -0.040 0.000 1.182 21 E HN 0.366 nan 8.360 nan 0.000 0.437 22 T N -2.176 112.118 114.554 -0.433 0.000 2.910 22 T HA 0.226 4.576 4.350 0.000 0.000 0.287 22 T C 1.235 175.755 174.700 -0.299 0.000 1.050 22 T CA -0.546 61.434 62.100 -0.200 0.000 1.011 22 T CB 1.522 70.299 68.868 -0.151 0.000 1.195 22 T HN 0.135 nan 8.240 nan 0.000 0.540 23 S N -0.804 114.925 115.700 0.048 0.000 2.489 23 S HA 0.041 4.511 4.470 0.000 0.000 0.228 23 S C 0.411 175.011 174.600 0.000 0.000 0.995 23 S CA -0.252 58.031 58.200 0.138 0.000 0.934 23 S CB -0.730 62.595 63.200 0.208 0.000 0.771 23 S HN 0.790 nan 8.310 nan 0.000 0.522 24 E N 3.312 123.488 120.200 -0.040 0.000 2.493 24 E HA 0.144 4.494 4.350 0.000 0.000 0.255 24 E C -2.510 174.041 176.600 -0.080 0.000 0.999 24 E CA -1.456 54.933 56.400 -0.018 0.000 0.934 24 E CB -0.335 29.369 29.700 0.006 0.000 0.940 24 E HN 0.297 nan 8.360 nan 0.000 0.473 25 P HA -0.069 nan 4.420 nan 0.000 0.264 25 P C -0.679 176.492 177.300 -0.215 0.000 1.183 25 P CA 0.157 63.161 63.100 -0.159 0.000 0.763 25 P CB 0.469 32.101 31.700 -0.113 0.000 0.807 26 V N 4.592 124.347 119.914 -0.265 0.000 2.364 26 V HA 0.232 4.352 4.120 0.000 0.000 0.272 26 V C -0.404 175.542 176.094 -0.246 0.000 1.036 26 V CA -0.268 61.905 62.300 -0.212 0.000 0.880 26 V CB 0.336 32.081 31.823 -0.131 0.000 0.991 26 V HN 0.573 nan 8.190 nan 0.000 0.460 27 W N 5.593 126.696 121.300 -0.329 0.000 2.417 27 W HA 0.720 5.380 4.660 0.000 0.000 0.315 27 W C -0.369 176.110 176.519 -0.067 0.000 1.045 27 W CA -0.361 56.856 57.345 -0.214 0.000 1.221 27 W CB 1.490 30.733 29.460 -0.361 0.000 1.309 27 W HN 0.379 nan 8.180 nan 0.000 0.453 28 I N 5.283 126.034 120.570 0.302 0.000 2.410 28 I HA 0.208 4.378 4.170 0.000 0.000 0.286 28 I C -0.125 176.188 176.117 0.325 0.000 1.009 28 I CA -0.960 60.500 61.300 0.267 0.000 1.111 28 I CB 1.099 39.240 38.000 0.235 0.000 1.262 28 I HN 0.278 nan 8.210 nan 0.000 0.443 29 L N 7.076 128.514 121.223 0.357 0.000 3.895 29 L HA -0.287 4.053 4.340 0.000 0.000 0.511 29 L C 1.213 178.296 176.870 0.355 0.000 1.222 29 L CA 0.819 55.869 54.840 0.351 0.000 0.739 29 L CB -1.738 40.481 42.059 0.268 0.000 1.425 29 L HN 1.169 nan 8.230 nan 0.000 0.817 30 G N 0.155 109.224 108.800 0.449 0.000 2.162 30 G HA2 -0.315 3.645 3.960 0.000 0.000 0.260 30 G HA3 -0.315 3.645 3.960 0.000 0.000 0.260 30 G C 0.298 175.469 174.900 0.451 0.000 0.976 30 G CA 0.572 45.949 45.100 0.463 0.000 0.655 30 G HN 0.807 nan 8.290 nan 0.000 0.533 31 R N -0.740 119.939 120.500 0.299 0.000 2.686 31 R HA 0.758 5.098 4.340 0.000 0.000 0.286 31 R C -0.765 175.130 176.300 -0.674 0.000 0.969 31 R CA -1.101 54.903 56.100 -0.159 0.000 0.898 31 R CB 1.814 31.956 30.300 -0.264 0.000 1.183 31 R HN 0.131 nan 8.270 nan 0.000 0.456 32 K N 2.767 122.481 120.400 -1.142 0.000 2.185 32 K HA 0.342 4.662 4.320 0.000 0.000 0.269 32 K C -1.518 174.450 176.600 -1.053 0.000 0.987 32 K CA -0.505 54.898 56.287 -1.472 0.000 0.865 32 K CB 0.918 32.439 32.500 -1.632 0.000 1.090 32 K HN 0.567 nan 8.250 nan 0.000 0.450 33 Y N 0.090 120.075 120.300 -0.525 0.000 2.576 33 Y HA 0.279 4.829 4.550 0.000 0.000 0.346 33 Y C -0.036 175.689 175.900 -0.292 0.000 1.018 33 Y CA -0.858 57.049 58.100 -0.323 0.000 1.050 33 Y CB 2.317 40.624 38.460 -0.253 0.000 1.280 33 Y HN 0.468 nan 8.280 nan 0.000 0.474 34 S N 1.480 117.164 115.700 -0.027 0.000 2.442 34 S HA 0.275 4.745 4.470 0.000 0.000 0.297 34 S C 0.712 175.230 174.600 -0.137 0.000 1.131 34 S CA -0.480 57.669 58.200 -0.086 0.000 1.092 34 S CB 0.473 63.674 63.200 0.000 0.000 0.998 34 S HN 0.675 nan 8.310 nan 0.000 0.478 35 I N 5.363 125.750 120.570 -0.306 0.000 2.361 35 I HA 0.004 4.174 4.170 0.000 0.000 0.251 35 I C 1.123 177.067 176.117 -0.289 0.000 1.133 35 I CA 1.512 62.601 61.300 -0.353 0.000 1.413 35 I CB -0.411 37.311 38.000 -0.463 0.000 1.073 35 I HN 0.770 nan 8.210 nan 0.000 0.424 36 F N 0.275 120.186 119.950 -0.064 0.000 2.102 36 F HA -0.168 4.359 4.527 0.000 0.000 0.298 36 F C 2.644 178.413 175.800 -0.052 0.000 1.105 36 F CA 1.797 59.763 58.000 -0.057 0.000 1.239 36 F CB -1.641 37.329 39.000 -0.050 0.000 0.991 36 F HN 0.226 nan 8.300 nan 0.000 0.474 37 T N -3.875 110.758 114.554 0.131 0.000 2.971 37 T HA 0.191 4.542 4.350 0.000 0.000 0.252 37 T C 0.868 175.577 174.700 0.014 0.000 1.022 37 T CA 0.090 62.229 62.100 0.064 0.000 0.980 37 T CB -0.065 68.840 68.868 0.063 0.000 1.044 37 T HN 0.209 nan 8.240 nan 0.000 0.501 38 E N 0.494 120.689 120.200 -0.007 0.000 2.989 38 E HA 0.312 4.662 4.350 0.000 0.000 0.207 38 E C 1.204 177.729 176.600 -0.124 0.000 0.989 38 E CA -0.293 56.091 56.400 -0.028 0.000 1.186 38 E CB 0.689 30.436 29.700 0.077 0.000 1.141 38 E HN 0.334 nan 8.360 nan 0.000 0.454 39 K N 0.910 121.240 120.400 -0.117 0.000 2.026 39 K HA -0.183 4.137 4.320 0.000 0.000 0.208 39 K C 0.903 177.393 176.600 -0.184 0.000 1.048 39 K CA 1.659 57.852 56.287 -0.156 0.000 0.929 39 K CB 0.223 32.655 32.500 -0.113 0.000 0.713 39 K HN 0.048 nan 8.250 nan 0.000 0.439 40 D N 0.660 120.973 120.400 -0.145 0.000 2.144 40 D HA -0.141 4.499 4.640 0.000 0.000 0.199 40 D C 1.729 177.913 176.300 -0.194 0.000 0.984 40 D CA 1.216 55.128 54.000 -0.148 0.000 0.834 40 D CB -0.093 40.642 40.800 -0.108 0.000 0.955 40 D HN 0.286 nan 8.370 nan 0.000 0.465 41 E N 0.053 120.124 120.200 -0.214 0.000 2.106 41 E HA -0.051 4.299 4.350 0.000 0.000 0.192 41 E C 2.198 178.468 176.600 -0.549 0.000 0.984 41 E CA 0.342 56.583 56.400 -0.264 0.000 0.806 41 E CB -0.102 29.528 29.700 -0.116 0.000 0.750 41 E HN 0.337 nan 8.360 nan 0.000 0.458 42 I N 0.278 120.429 120.570 -0.698 0.000 2.142 42 I HA -0.270 3.900 4.170 0.000 0.000 0.240 42 I C 2.052 177.906 176.117 -0.437 0.000 1.078 42 I CA 1.062 61.886 61.300 -0.794 0.000 1.343 42 I CB -0.230 37.429 38.000 -0.568 0.000 1.046 42 I HN 0.101 nan 8.210 nan 0.000 0.405 43 L N -0.362 120.674 121.223 -0.311 0.000 2.093 43 L HA -0.175 4.166 4.340 0.000 0.000 0.208 43 L C 2.722 179.476 176.870 -0.195 0.000 1.085 43 L CA 1.146 55.850 54.840 -0.227 0.000 0.755 43 L CB -0.602 41.348 42.059 -0.183 0.000 0.904 43 L HN 0.255 nan 8.230 nan 0.000 0.435 44 S N -0.103 115.480 115.700 -0.195 0.000 2.368 44 S HA -0.241 4.229 4.470 0.000 0.000 0.225 44 S C 1.778 176.295 174.600 -0.138 0.000 1.030 44 S CA 1.782 59.889 58.200 -0.155 0.000 0.999 44 S CB -0.184 62.917 63.200 -0.165 0.000 0.844 44 S HN 0.429 nan 8.310 nan 0.000 0.459 45 D N 0.384 120.683 120.400 -0.168 0.000 2.117 45 D HA -0.063 4.577 4.640 0.000 0.000 0.197 45 D C 1.952 178.214 176.300 -0.063 0.000 0.987 45 D CA 1.232 55.178 54.000 -0.089 0.000 0.829 45 D CB -0.373 40.383 40.800 -0.073 0.000 0.961 45 D HN 0.316 nan 8.370 nan 0.000 0.460 46 V N 0.817 120.654 119.914 -0.128 0.000 2.358 46 V HA -0.157 3.963 4.120 0.000 0.000 0.246 46 V C 2.561 178.573 176.094 -0.135 0.000 1.047 46 V CA 1.742 63.958 62.300 -0.140 0.000 1.035 46 V CB -0.834 30.865 31.823 -0.208 0.000 0.658 46 V HN 0.270 nan 8.190 nan 0.000 0.452 47 A N -0.607 122.138 122.820 -0.125 0.000 2.015 47 A HA -0.151 4.170 4.320 0.000 0.000 0.219 47 A C 2.425 180.062 177.584 0.089 0.000 1.163 47 A CA 1.852 53.847 52.037 -0.069 0.000 0.646 47 A CB -0.502 18.482 19.000 -0.026 0.000 0.806 47 A HN 0.495 nan 8.150 nan 0.000 0.448 48 S N -0.004 115.742 115.700 0.077 0.000 2.423 48 S HA -0.004 4.466 4.470 0.000 0.000 0.231 48 S C 0.909 175.719 174.600 0.350 0.000 1.014 48 S CA 0.224 58.508 58.200 0.141 0.000 0.965 48 S CB -0.164 62.979 63.200 -0.096 0.000 0.785 48 S HN 0.475 nan 8.310 nan 0.000 0.495 49 R N 1.553 122.171 120.500 0.197 0.000 2.623 49 R HA 0.156 4.496 4.340 0.000 0.000 0.271 49 R C -0.198 176.102 176.300 -0.001 0.000 1.043 49 R CA -0.058 56.140 56.100 0.163 0.000 1.083 49 R CB -0.338 30.032 30.300 0.117 0.000 0.974 49 R HN 0.311 nan 8.270 nan 0.000 0.436 50 L N 3.358 124.526 121.223 -0.091 0.000 2.433 50 L HA 0.051 4.391 4.340 0.000 0.000 0.275 50 L C 0.039 176.585 176.870 -0.540 0.000 1.128 50 L CA -0.115 54.440 54.840 -0.475 0.000 0.875 50 L CB 0.150 41.924 42.059 -0.475 0.000 1.171 50 L HN 0.450 nan 8.230 nan 0.000 0.463 51 W N 6.326 127.134 121.300 -0.820 0.000 2.433 51 W HA 0.463 5.123 4.660 0.000 0.000 0.315 51 W C -1.338 174.723 176.519 -0.763 0.000 1.087 51 W CA -1.130 55.871 57.345 -0.574 0.000 1.205 51 W CB 0.843 30.081 29.460 -0.370 0.000 1.288 51 W HN 0.100 nan 8.180 nan 0.000 0.504 52 F N 4.818 124.636 119.950 -0.219 0.000 2.477 52 F HA 0.432 4.959 4.527 0.000 0.000 0.335 52 F C 0.761 176.240 175.800 -0.536 0.000 1.130 52 F CA -0.818 56.993 58.000 -0.316 0.000 0.948 52 F CB 1.528 40.430 39.000 -0.163 0.000 1.154 52 F HN 0.233 nan 8.300 nan 0.000 0.439 53 T N -1.091 113.175 114.554 -0.479 0.000 2.927 53 T HA 0.553 4.904 4.350 0.000 0.000 0.286 53 T C -0.503 174.040 174.700 -0.260 0.000 1.040 53 T CA -0.744 61.031 62.100 -0.542 0.000 1.010 53 T CB 0.822 69.246 68.868 -0.740 0.000 1.177 53 T HN 0.183 nan 8.240 nan 0.000 0.546 54 Y N 1.171 121.333 120.300 -0.229 0.000 2.890 54 Y HA 0.324 4.874 4.550 0.000 0.000 0.341 54 Y C 1.379 177.209 175.900 -0.117 0.000 1.269 54 Y CA -0.112 57.882 58.100 -0.176 0.000 1.517 54 Y CB 0.201 38.572 38.460 -0.148 0.000 1.314 54 Y HN 0.395 nan 8.280 nan 0.000 0.622 55 R N 2.270 122.866 120.500 0.160 0.000 2.854 55 R HA 0.506 4.846 4.340 0.000 0.000 0.271 55 R C -0.722 175.621 176.300 0.071 0.000 0.994 55 R CA -1.158 55.039 56.100 0.162 0.000 0.945 55 R CB 2.611 33.096 30.300 0.309 0.000 1.194 55 R HN 0.761 nan 8.270 nan 0.000 0.476 56 K N 0.147 120.523 120.400 -0.040 0.000 2.444 56 K HA 0.405 4.725 4.320 0.000 0.000 0.252 56 K C -0.369 176.093 176.600 -0.229 0.000 0.993 56 K CA -0.762 55.385 56.287 -0.234 0.000 0.847 56 K CB 1.319 33.731 32.500 -0.146 0.000 1.340 56 K HN 0.400 nan 8.250 nan 0.000 0.446 57 N N 0.215 118.718 118.700 -0.329 0.000 2.735 57 N HA -0.180 4.560 4.740 0.000 0.000 0.248 57 N C -0.717 174.746 175.510 -0.079 0.000 1.083 57 N CA 1.255 54.191 53.050 -0.191 0.000 0.703 57 N CB -1.655 36.786 38.487 -0.078 0.000 1.005 57 N HN 0.586 nan 8.380 nan 0.000 0.550 58 F N -0.969 119.018 119.950 0.062 0.000 2.370 58 F HA 0.733 5.260 4.527 0.000 0.000 0.319 58 F C -1.974 173.910 175.800 0.140 0.000 1.129 58 F CA -3.168 54.899 58.000 0.111 0.000 1.109 58 F CB -0.705 38.403 39.000 0.181 0.000 1.262 58 F HN -0.230 nan 8.300 nan 0.000 0.534 59 P HA 0.122 nan 4.420 nan 0.000 0.264 59 P C -0.641 176.952 177.300 0.489 0.000 1.183 59 P CA 0.088 63.390 63.100 0.337 0.000 0.763 59 P CB 0.264 32.071 31.700 0.179 0.000 0.807 60 A N 4.342 127.316 122.820 0.257 0.000 2.567 60 A HA 0.049 4.369 4.320 0.000 0.000 0.240 60 A C 0.417 178.153 177.584 0.254 0.000 1.053 60 A CA 0.047 52.211 52.037 0.212 0.000 0.755 60 A CB -0.752 18.309 19.000 0.102 0.000 0.978 60 A HN 0.509 nan 8.150 nan 0.000 0.507 61 I N 2.225 122.924 120.570 0.215 0.000 2.452 61 I HA 0.320 4.490 4.170 0.000 0.000 0.287 61 I C 1.477 177.654 176.117 0.100 0.000 1.079 61 I CA 1.232 62.627 61.300 0.158 0.000 1.387 61 I CB 0.438 38.456 38.000 0.030 0.000 1.404 61 I HN 1.025 nan 8.210 nan 0.000 0.522 62 G N 4.466 113.327 108.800 0.102 0.000 2.179 62 G HA2 -0.203 3.757 3.960 0.000 0.000 0.257 62 G HA3 -0.203 3.757 3.960 0.000 0.000 0.257 62 G C 1.021 175.945 174.900 0.040 0.000 1.010 62 G CA 0.390 45.519 45.100 0.048 0.000 0.736 62 G HN 1.420 nan 8.290 nan 0.000 0.513 63 G N -2.023 106.814 108.800 0.061 0.000 2.396 63 G HA2 -0.161 3.799 3.960 0.000 0.000 0.242 63 G HA3 -0.161 3.799 3.960 0.000 0.000 0.242 63 G C 1.443 176.366 174.900 0.037 0.000 1.069 63 G CA 1.982 47.108 45.100 0.044 0.000 0.633 63 G HN 2.198 nan 8.290 nan 0.000 0.517 64 T N -1.623 112.948 114.554 0.029 0.000 2.958 64 T HA 0.556 4.907 4.350 0.000 0.000 0.256 64 T C 1.555 176.262 174.700 0.011 0.000 0.983 64 T CA 1.211 63.319 62.100 0.015 0.000 0.924 64 T CB 0.720 69.589 68.868 0.001 0.000 1.136 64 T HN 1.369 nan 8.240 nan 0.000 0.506 65 G N 2.389 111.200 108.800 0.019 0.000 2.508 65 G HA2 0.565 4.525 3.960 0.000 0.000 0.278 65 G HA3 0.565 4.525 3.960 0.000 0.000 0.278 65 G C -2.619 172.308 174.900 0.046 0.000 1.389 65 G CA -1.498 43.606 45.100 0.005 0.000 1.050 65 G HN 0.161 nan 8.290 nan 0.000 0.522 66 P HA 0.116 nan 4.420 nan 0.000 0.267 66 P C 0.704 178.085 177.300 0.134 0.000 1.200 66 P CA 0.420 63.604 63.100 0.139 0.000 0.772 66 P CB 0.694 32.596 31.700 0.337 0.000 0.855 67 T N -2.790 111.705 114.554 -0.098 0.000 3.054 67 T HA 0.281 4.631 4.350 0.000 0.000 0.255 67 T C 0.406 174.358 174.700 -1.247 0.000 1.035 67 T CA -0.156 61.663 62.100 -0.468 0.000 0.941 67 T CB -0.082 68.626 68.868 -0.266 0.000 1.026 67 T HN 0.376 nan 8.240 nan 0.000 0.533 68 S N 1.181 116.472 115.700 -0.682 0.000 2.556 68 S HA 0.424 4.894 4.470 0.000 0.000 0.271 68 S C -0.915 173.663 174.600 -0.035 0.000 1.135 68 S CA -0.503 57.386 58.200 -0.518 0.000 0.858 68 S CB 1.700 64.716 63.200 -0.306 0.000 1.114 68 S HN 0.340 nan 8.310 nan 0.000 0.468 69 D N 1.446 121.724 120.400 -0.203 0.000 2.398 69 D HA 0.088 4.728 4.640 0.000 0.000 0.210 69 D C 0.035 175.664 176.300 -1.118 0.000 1.094 69 D CA -0.034 53.345 54.000 -1.034 0.000 0.839 69 D CB -0.369 39.745 40.800 -1.143 0.000 0.963 69 D HN 0.450 nan 8.370 nan 0.000 0.506 70 T N 0.760 114.821 114.554 -0.821 0.000 2.849 70 T HA 0.324 4.674 4.350 0.000 0.000 0.289 70 T C 1.504 175.726 174.700 -0.797 0.000 1.010 70 T CA 1.387 62.750 62.100 -1.228 0.000 1.161 70 T CB 0.566 69.085 68.868 -0.582 0.000 0.989 70 T HN 0.510 nan 8.240 nan 0.000 0.523 71 G N 2.947 111.243 108.800 -0.841 0.000 2.205 71 G HA2 -0.241 3.720 3.960 0.000 0.000 0.261 71 G HA3 -0.241 3.720 3.960 0.000 0.000 0.261 71 G C 0.718 175.720 174.900 0.170 0.000 0.980 71 G CA 0.516 45.554 45.100 -0.102 0.000 0.632 71 G HN 0.896 nan 8.290 nan 0.000 0.533 72 W N -1.410 119.901 121.300 0.019 0.000 2.977 72 W HA 0.421 5.081 4.660 0.000 0.000 0.236 72 W C 1.405 178.013 176.519 0.148 0.000 1.053 72 W CA 0.691 58.107 57.345 0.118 0.000 1.375 72 W CB -0.320 29.178 29.460 0.064 0.000 0.814 72 W HN 0.498 nan 8.180 nan 0.000 0.713 73 G N 2.227 110.877 108.800 -0.250 0.000 2.985 73 G HA2 -0.101 3.859 3.960 0.000 0.000 0.209 73 G HA3 -0.101 3.859 3.960 0.000 0.000 0.209 73 G C 1.395 176.248 174.900 -0.078 0.000 1.165 73 G CA 1.202 46.114 45.100 -0.315 0.000 0.776 73 G HN 0.368 nan 8.290 nan 0.000 0.541 74 C N -0.927 118.436 119.300 0.105 0.000 2.425 74 C HA 0.005 4.465 4.460 0.000 0.000 0.277 74 C C 2.529 177.467 174.990 -0.086 0.000 1.280 74 C CA 1.204 60.170 59.018 -0.086 0.000 1.744 74 C CB -0.791 26.910 27.740 -0.063 0.000 1.989 74 C HN 0.335 nan 8.230 nan 0.000 0.491 75 M N 1.161 120.738 119.600 -0.039 0.000 2.319 75 M HA 0.159 4.640 4.480 0.000 0.000 0.265 75 M C 1.991 178.184 176.300 -0.179 0.000 1.068 75 M CA 1.461 56.681 55.300 -0.133 0.000 1.118 75 M CB -0.836 31.553 32.600 -0.351 0.000 1.395 75 M HN 0.450 nan 8.290 nan 0.000 0.435 76 L N -0.879 120.200 121.223 -0.240 0.000 2.093 76 L HA -0.181 4.159 4.340 0.000 0.000 0.208 76 L C 2.451 179.212 176.870 -0.181 0.000 1.085 76 L CA 0.875 55.561 54.840 -0.258 0.000 0.755 76 L CB -0.936 40.929 42.059 -0.323 0.000 0.904 76 L HN 0.222 nan 8.230 nan 0.000 0.435 77 R N -0.245 120.153 120.500 -0.170 0.000 2.092 77 R HA -0.084 4.256 4.340 0.000 0.000 0.231 77 R C 2.288 178.544 176.300 -0.074 0.000 1.119 77 R CA 1.222 57.246 56.100 -0.127 0.000 0.970 77 R CB -1.252 28.938 30.300 -0.183 0.000 0.864 77 R HN 0.406 nan 8.270 nan 0.000 0.440 78 C N -0.327 118.924 119.300 -0.082 0.000 2.446 78 C HA 0.024 4.484 4.460 0.000 0.000 0.277 78 C C 2.761 177.673 174.990 -0.129 0.000 1.275 78 C CA 0.737 59.726 59.018 -0.049 0.000 1.727 78 C CB -1.319 26.429 27.740 0.014 0.000 2.010 78 C HN 0.618 nan 8.230 nan 0.000 0.486 79 G N -0.160 108.575 108.800 -0.108 0.000 2.440 79 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 79 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 79 G C 1.555 176.397 174.900 -0.097 0.000 1.154 79 G CA 0.697 45.734 45.100 -0.104 0.000 0.767 79 G HN 0.682 nan 8.290 nan 0.000 0.552 80 Q N -0.539 119.202 119.800 -0.098 0.000 2.096 80 Q HA -0.039 4.302 4.340 0.000 0.000 0.204 80 Q C 2.719 178.606 176.000 -0.188 0.000 0.982 80 Q CA 1.346 57.081 55.803 -0.112 0.000 0.850 80 Q CB -0.229 28.324 28.738 -0.309 0.000 0.901 80 Q HN 0.490 nan 8.270 nan 0.000 0.422 81 M N -0.085 119.454 119.600 -0.102 0.000 2.132 81 M HA -0.147 4.333 4.480 0.000 0.000 0.263 81 M C 2.310 178.273 176.300 -0.563 0.000 1.065 81 M CA 1.210 56.392 55.300 -0.197 0.000 1.122 81 M CB -0.254 32.248 32.600 -0.164 0.000 1.365 81 M HN 0.260 nan 8.290 nan 0.000 0.411 82 I N -0.337 119.775 120.570 -0.763 0.000 2.252 82 I HA -0.301 3.869 4.170 0.000 0.000 0.245 82 I C 2.194 178.196 176.117 -0.192 0.000 1.102 82 I CA 1.384 62.329 61.300 -0.591 0.000 1.385 82 I CB -0.037 37.746 38.000 -0.363 0.000 1.064 82 I HN 0.100 nan 8.210 nan 0.000 0.414 83 F N 1.165 120.957 119.950 -0.263 0.000 2.206 83 F HA -0.105 4.422 4.527 0.000 0.000 0.298 83 F C 2.428 178.133 175.800 -0.159 0.000 1.090 83 F CA 1.273 59.157 58.000 -0.193 0.000 1.323 83 F CB -0.479 38.399 39.000 -0.203 0.000 1.028 83 F HN 0.089 nan 8.300 nan 0.000 0.492 84 A N -0.469 122.234 122.820 -0.196 0.000 1.908 84 A HA -0.289 4.032 4.320 0.000 0.000 0.218 84 A C 2.071 179.540 177.584 -0.192 0.000 1.181 84 A CA 1.891 53.725 52.037 -0.339 0.000 0.627 84 A CB -0.918 17.727 19.000 -0.592 0.000 0.818 84 A HN 0.433 nan 8.150 nan 0.000 0.445 85 Q N 0.046 119.751 119.800 -0.157 0.000 2.124 85 Q HA -0.053 4.288 4.340 0.000 0.000 0.202 85 Q C 1.998 177.856 176.000 -0.238 0.000 0.977 85 Q CA 2.217 57.972 55.803 -0.079 0.000 0.850 85 Q CB -0.698 28.088 28.738 0.080 0.000 0.901 85 Q HN 0.556 nan 8.270 nan 0.000 0.429 86 A N -0.196 122.397 122.820 -0.379 0.000 1.877 86 A HA -0.132 4.188 4.320 0.000 0.000 0.216 86 A C 1.973 179.070 177.584 -0.811 0.000 1.186 86 A CA 1.500 53.113 52.037 -0.708 0.000 0.620 86 A CB -0.716 17.873 19.000 -0.685 0.000 0.822 86 A HN 0.414 nan 8.150 nan 0.000 0.443 87 L N -0.524 120.397 121.223 -0.503 0.000 2.083 87 L HA -0.133 4.207 4.340 0.000 0.000 0.209 87 L C 2.549 179.305 176.870 -0.190 0.000 1.083 87 L CA 1.257 55.935 54.840 -0.270 0.000 0.752 87 L CB -0.666 41.409 42.059 0.027 0.000 0.899 87 L HN 0.205 nan 8.230 nan 0.000 0.433 88 V N -1.457 118.341 119.914 -0.194 0.000 2.287 88 V HA -0.365 3.755 4.120 0.000 0.000 0.248 88 V C 2.523 178.513 176.094 -0.173 0.000 1.053 88 V CA 1.972 64.173 62.300 -0.165 0.000 1.027 88 V CB -0.615 31.158 31.823 -0.084 0.000 0.646 88 V HN 0.569 nan 8.190 nan 0.000 0.447 89 C N -0.182 118.943 119.300 -0.292 0.000 2.425 89 C HA -0.128 4.333 4.460 0.000 0.000 0.277 89 C C 2.944 177.772 174.990 -0.271 0.000 1.280 89 C CA 1.321 60.171 59.018 -0.281 0.000 1.744 89 C CB -1.074 26.389 27.740 -0.461 0.000 1.989 89 C HN 0.652 nan 8.230 nan 0.000 0.491 90 R N 0.354 120.517 120.500 -0.561 0.000 2.081 90 R HA -0.100 4.241 4.340 0.000 0.000 0.235 90 R C 2.015 178.070 176.300 -0.409 0.000 1.131 90 R CA 1.890 57.773 56.100 -0.362 0.000 0.960 90 R CB -0.644 29.312 30.300 -0.573 0.000 0.856 90 R HN 0.632 nan 8.270 nan 0.000 0.436 91 H N -1.359 117.598 119.070 -0.189 0.000 2.557 91 H HA 0.226 4.782 4.556 0.000 0.000 0.281 91 H C 1.624 176.921 175.328 -0.052 0.000 0.990 91 H CA 1.219 57.182 56.048 -0.142 0.000 1.278 91 H CB 0.590 30.230 29.762 -0.204 0.000 1.451 91 H HN 0.210 nan 8.280 nan 0.000 0.516 92 L N -0.925 120.309 121.223 0.018 0.000 2.547 92 L HA 0.354 4.694 4.340 0.000 0.000 0.218 92 L C 0.694 177.631 176.870 0.111 0.000 1.048 92 L CA 0.441 55.275 54.840 -0.010 0.000 0.859 92 L CB 0.794 42.651 42.059 -0.337 0.000 1.128 92 L HN 0.287 nan 8.230 nan 0.000 0.483 93 G N 0.474 109.335 108.800 0.101 0.000 2.629 93 G HA2 -0.198 3.762 3.960 0.000 0.000 0.686 93 G HA3 -0.198 3.762 3.960 0.000 0.000 0.686 93 G C -0.170 174.857 174.900 0.211 0.000 1.232 93 G CA -0.134 45.059 45.100 0.156 0.000 0.803 93 G HN 0.072 nan 8.290 nan 0.000 0.638 94 R N -0.093 120.524 120.500 0.195 0.000 2.189 94 R HA 0.054 4.394 4.340 0.000 0.000 0.223 94 R C 1.741 178.171 176.300 0.216 0.000 1.092 94 R CA 2.177 58.401 56.100 0.207 0.000 0.989 94 R CB -0.181 30.234 30.300 0.193 0.000 0.876 94 R HN 0.502 nan 8.270 nan 0.000 0.457 95 D N -1.125 119.395 120.400 0.201 0.000 2.323 95 D HA -0.070 4.570 4.640 0.000 0.000 0.209 95 D C -0.299 176.110 176.300 0.180 0.000 0.973 95 D CA 0.276 54.374 54.000 0.163 0.000 0.874 95 D CB -0.149 40.727 40.800 0.128 0.000 0.930 95 D HN 0.232 nan 8.370 nan 0.000 0.521 96 W N 2.386 123.732 121.300 0.076 0.000 2.257 96 W HA 0.091 4.751 4.660 0.000 0.000 0.337 96 W C 0.097 176.658 176.519 0.071 0.000 1.321 96 W CA 0.112 57.499 57.345 0.071 0.000 1.267 96 W CB 0.478 29.991 29.460 0.088 0.000 1.187 96 W HN -0.296 nan 8.180 nan 0.000 0.565 97 R N 4.874 124.738 120.500 -1.059 0.000 2.744 97 R HA 0.235 4.575 4.340 0.000 0.000 0.279 97 R C -1.740 173.681 176.300 -1.464 0.000 0.977 97 R CA -1.067 54.397 56.100 -1.061 0.000 0.906 97 R CB 1.192 31.208 30.300 -0.473 0.000 1.197 97 R HN 0.731 nan 8.270 nan 0.000 0.463 98 W N 2.245 122.770 121.300 -1.290 0.000 2.390 98 W HA 0.454 5.114 4.660 0.000 0.000 0.312 98 W C -0.802 175.395 176.519 -0.536 0.000 1.123 98 W CA 0.086 56.895 57.345 -0.894 0.000 1.202 98 W CB 1.379 30.369 29.460 -0.783 0.000 1.251 98 W HN 0.405 nan 8.180 nan 0.000 0.511 99 T N 5.258 119.194 114.554 -1.030 0.000 2.912 99 T HA 0.273 4.624 4.350 0.000 0.000 0.299 99 T C -0.616 173.383 174.700 -1.168 0.000 1.052 99 T CA -0.908 60.655 62.100 -0.896 0.000 0.996 99 T CB 1.656 70.220 68.868 -0.507 0.000 1.070 99 T HN 0.445 nan 8.240 nan 0.000 0.465 100 Q N 1.210 120.414 119.800 -0.994 0.000 2.432 100 Q HA 0.360 4.700 4.340 0.000 0.000 0.264 100 Q C 0.366 176.149 176.000 -0.360 0.000 1.035 100 Q CA -0.231 55.196 55.803 -0.627 0.000 0.908 100 Q CB 0.481 28.993 28.738 -0.376 0.000 1.280 100 Q HN 0.609 nan 8.270 nan 0.000 0.455 101 R N -1.143 119.227 120.500 -0.216 0.000 3.994 101 R HA -0.151 4.189 4.340 0.000 0.000 0.403 101 R C -0.645 175.579 176.300 -0.126 0.000 1.126 101 R CA 0.929 56.950 56.100 -0.132 0.000 1.143 101 R CB -1.030 29.200 30.300 -0.117 0.000 1.695 101 R HN 0.416 nan 8.270 nan 0.000 0.555 102 K N 1.196 121.495 120.400 -0.169 0.000 2.267 102 K HA 0.376 4.696 4.320 0.000 0.000 0.246 102 K C -0.093 176.486 176.600 -0.035 0.000 0.954 102 K CA -0.897 55.320 56.287 -0.117 0.000 0.824 102 K CB 1.528 33.923 32.500 -0.174 0.000 1.167 102 K HN 0.004 nan 8.250 nan 0.000 0.431 103 R N 2.385 122.904 120.500 0.032 0.000 2.234 103 R HA 0.087 4.427 4.340 0.000 0.000 0.324 103 R C -0.340 176.064 176.300 0.172 0.000 1.054 103 R CA -0.331 55.852 56.100 0.138 0.000 0.912 103 R CB 0.669 31.047 30.300 0.129 0.000 1.030 103 R HN 0.443 nan 8.270 nan 0.000 0.455 104 Q N 3.655 123.615 119.800 0.266 0.000 2.306 104 Q HA 0.329 4.669 4.340 0.000 0.000 0.241 104 Q C -2.079 174.124 176.000 0.339 0.000 0.948 104 Q CA -2.170 53.768 55.803 0.224 0.000 0.886 104 Q CB 0.525 29.223 28.738 -0.066 0.000 1.227 104 Q HN 0.462 nan 8.270 nan 0.000 0.457 105 P HA -0.009 nan 4.420 nan 0.000 0.267 105 P C 0.106 177.630 177.300 0.373 0.000 1.200 105 P CA -0.077 63.193 63.100 0.285 0.000 0.772 105 P CB 0.566 32.397 31.700 0.219 0.000 0.855 106 D N 0.396 121.002 120.400 0.343 0.000 2.158 106 D HA -0.127 4.513 4.640 0.000 0.000 0.197 106 D C 1.684 178.149 176.300 0.274 0.000 0.995 106 D CA 1.518 55.730 54.000 0.354 0.000 0.846 106 D CB -0.440 40.478 40.800 0.196 0.000 0.941 106 D HN 0.265 nan 8.370 nan 0.000 0.456 107 S N -0.147 115.694 115.700 0.235 0.000 2.419 107 S HA -0.189 4.281 4.470 0.000 0.000 0.233 107 S C 1.719 176.437 174.600 0.197 0.000 1.016 107 S CA 0.510 58.866 58.200 0.260 0.000 0.974 107 S CB -0.335 63.072 63.200 0.345 0.000 0.786 107 S HN 0.404 nan 8.310 nan 0.000 0.492 108 Y N 1.484 121.775 120.300 -0.015 0.000 2.145 108 Y HA -0.161 4.389 4.550 0.000 0.000 0.286 108 Y C 1.605 177.394 175.900 -0.184 0.000 1.145 108 Y CA 1.395 59.366 58.100 -0.215 0.000 1.148 108 Y CB -0.564 37.691 38.460 -0.342 0.000 0.981 108 Y HN 0.215 nan 8.280 nan 0.000 0.507 109 F N -0.344 119.558 119.950 -0.079 0.000 2.293 109 F HA -0.133 4.394 4.527 0.000 0.000 0.300 109 F C 2.608 178.280 175.800 -0.213 0.000 1.086 109 F CA 1.464 59.341 58.000 -0.206 0.000 1.375 109 F CB -0.758 38.236 39.000 -0.009 0.000 1.045 109 F HN -0.026 nan 8.300 nan 0.000 0.516 110 S N -0.202 115.478 115.700 -0.032 0.000 2.368 110 S HA -0.115 4.355 4.470 0.000 0.000 0.224 110 S C 2.337 176.941 174.600 0.007 0.000 1.029 110 S CA 1.032 59.108 58.200 -0.207 0.000 0.988 110 S CB -0.441 62.313 63.200 -0.743 0.000 0.838 110 S HN 0.117 nan 8.310 nan 0.000 0.462 111 V N 2.026 122.041 119.914 0.169 0.000 2.261 111 V HA -0.157 3.964 4.120 0.000 0.000 0.246 111 V C 2.289 178.497 176.094 0.190 0.000 1.047 111 V CA 1.699 64.158 62.300 0.265 0.000 1.015 111 V CB -0.660 31.243 31.823 0.133 0.000 0.642 111 V HN 0.380 nan 8.190 nan 0.000 0.446 112 L N 0.889 122.038 121.223 -0.124 0.000 2.012 112 L HA -0.213 4.127 4.340 0.000 0.000 0.210 112 L C 2.227 179.048 176.870 -0.081 0.000 1.073 112 L CA 2.285 57.016 54.840 -0.182 0.000 0.748 112 L CB -1.314 40.408 42.059 -0.562 0.000 0.891 112 L HN 0.442 nan 8.230 nan 0.000 0.431 113 N N -0.472 118.167 118.700 -0.101 0.000 2.132 113 N HA -0.262 4.478 4.740 0.000 0.000 0.191 113 N C 1.627 177.057 175.510 -0.133 0.000 1.015 113 N CA 1.312 54.294 53.050 -0.114 0.000 0.864 113 N CB -0.055 38.354 38.487 -0.129 0.000 1.006 113 N HN 0.538 nan 8.380 nan 0.000 0.430 114 A N -0.844 121.931 122.820 -0.075 0.000 2.216 114 A HA -0.025 4.295 4.320 0.000 0.000 0.214 114 A C 0.889 178.156 177.584 -0.529 0.000 1.160 114 A CA 0.749 52.647 52.037 -0.232 0.000 0.725 114 A CB -0.335 18.657 19.000 -0.013 0.000 0.784 114 A HN 0.412 nan 8.150 nan 0.000 0.472 115 F N -1.093 118.772 119.950 -0.142 0.000 2.746 115 F HA 0.271 4.799 4.527 0.000 0.000 0.320 115 F C 0.581 176.198 175.800 -0.305 0.000 1.097 115 F CA -1.176 56.622 58.000 -0.337 0.000 1.195 115 F CB 0.089 38.619 39.000 -0.784 0.000 1.056 115 F HN 0.172 nan 8.300 nan 0.000 0.562 116 I N -1.534 118.985 120.570 -0.085 0.000 2.882 116 I HA 0.184 4.354 4.170 0.000 0.000 0.286 116 I C -0.284 175.796 176.117 -0.061 0.000 1.139 116 I CA -0.304 60.982 61.300 -0.024 0.000 1.379 116 I CB 0.239 38.226 38.000 -0.021 0.000 1.410 116 I HN -0.031 nan 8.210 nan 0.000 0.594 117 D N 4.240 124.643 120.400 0.004 0.000 2.713 117 D HA 0.347 4.987 4.640 0.000 0.000 0.229 117 D C -0.375 175.867 176.300 -0.097 0.000 1.136 117 D CA 0.005 53.977 54.000 -0.047 0.000 1.010 117 D CB -0.016 40.770 40.800 -0.023 0.000 1.084 117 D HN 0.329 nan 8.370 nan 0.000 0.495 118 R N 0.823 121.124 120.500 -0.332 0.000 2.626 118 R HA 0.142 4.483 4.340 0.000 0.000 0.274 118 R C 0.894 176.823 176.300 -0.618 0.000 1.031 118 R CA -0.659 55.108 56.100 -0.554 0.000 0.898 118 R CB 1.614 31.745 30.300 -0.281 0.000 1.222 118 R HN 0.168 nan 8.270 nan 0.000 0.455 119 K N 0.476 120.466 120.400 -0.683 0.000 2.360 119 K HA -0.136 4.184 4.320 0.000 0.000 0.201 119 K C 0.472 176.877 176.600 -0.325 0.000 1.046 119 K CA 1.841 57.884 56.287 -0.407 0.000 0.945 119 K CB 0.114 32.453 32.500 -0.269 0.000 0.750 119 K HN 0.469 nan 8.250 nan 0.000 0.464 120 D N 0.698 120.902 120.400 -0.327 0.000 2.340 120 D HA -0.006 4.634 4.640 0.000 0.000 0.220 120 D C -0.162 175.876 176.300 -0.436 0.000 1.039 120 D CA -0.127 53.671 54.000 -0.337 0.000 0.866 120 D CB 0.106 40.741 40.800 -0.275 0.000 0.913 120 D HN -0.044 nan 8.370 nan 0.000 0.523 121 S N 0.297 115.747 115.700 -0.416 0.000 2.513 121 S HA 0.134 4.604 4.470 0.000 0.000 0.276 121 S C 0.383 174.676 174.600 -0.513 0.000 1.254 121 S CA -0.646 57.272 58.200 -0.472 0.000 1.053 121 S CB 0.620 63.613 63.200 -0.345 0.000 0.958 121 S HN 0.042 nan 8.310 nan 0.000 0.491 122 Y N 1.384 121.360 120.300 -0.540 0.000 2.193 122 Y HA -0.174 4.376 4.550 0.000 0.000 0.285 122 Y C 0.885 176.216 175.900 -0.948 0.000 1.166 122 Y CA 1.453 59.055 58.100 -0.829 0.000 1.181 122 Y CB -0.355 37.374 38.460 -1.219 0.000 0.976 122 Y HN 0.717 nan 8.280 nan 0.000 0.520 123 Y N -1.083 119.034 120.300 -0.305 0.000 2.716 123 Y HA 0.304 4.854 4.550 0.000 0.000 0.260 123 Y C 0.723 176.421 175.900 -0.337 0.000 1.141 123 Y CA -1.143 56.728 58.100 -0.381 0.000 1.168 123 Y CB -0.589 37.500 38.460 -0.618 0.000 1.189 123 Y HN -0.156 nan 8.280 nan 0.000 0.549 124 S N -0.480 115.093 115.700 -0.212 0.000 2.569 124 S HA -0.035 4.435 4.470 0.000 0.000 0.274 124 S C 1.442 175.970 174.600 -0.119 0.000 1.353 124 S CA -0.487 57.620 58.200 -0.156 0.000 1.023 124 S CB 0.965 64.079 63.200 -0.144 0.000 0.876 124 S HN 0.425 nan 8.310 nan 0.000 0.540 125 I N 1.408 121.875 120.570 -0.172 0.000 2.248 125 I HA -0.229 3.941 4.170 0.000 0.000 0.248 125 I C 2.008 178.010 176.117 -0.191 0.000 1.107 125 I CA 1.956 63.113 61.300 -0.239 0.000 1.373 125 I CB -0.510 37.223 38.000 -0.445 0.000 1.055 125 I HN 0.816 nan 8.210 nan 0.000 0.418 126 H N 0.011 118.936 119.070 -0.241 0.000 2.290 126 H HA -0.156 4.400 4.556 0.000 0.000 0.298 126 H C 2.215 177.477 175.328 -0.110 0.000 1.087 126 H CA 1.853 57.815 56.048 -0.144 0.000 1.291 126 H CB -0.390 29.275 29.762 -0.163 0.000 1.369 126 H HN 0.368 nan 8.280 nan 0.000 0.492 127 Q N 0.127 119.921 119.800 -0.010 0.000 2.123 127 Q HA -0.039 4.301 4.340 0.000 0.000 0.199 127 Q C 2.648 178.621 176.000 -0.045 0.000 0.966 127 Q CA 0.852 56.611 55.803 -0.074 0.000 0.845 127 Q CB -0.177 28.465 28.738 -0.160 0.000 0.907 127 Q HN 0.512 nan 8.270 nan 0.000 0.439 128 I N 0.698 121.244 120.570 -0.040 0.000 2.163 128 I HA -0.285 3.885 4.170 0.000 0.000 0.243 128 I C 2.356 178.497 176.117 0.039 0.000 1.085 128 I CA 1.250 62.540 61.300 -0.016 0.000 1.347 128 I CB -0.429 37.531 38.000 -0.067 0.000 1.044 128 I HN 0.067 nan 8.210 nan 0.000 0.408 129 A N -0.152 122.688 122.820 0.032 0.000 1.898 129 A HA -0.209 4.111 4.320 0.000 0.000 0.216 129 A C 2.291 179.919 177.584 0.074 0.000 1.181 129 A CA 1.282 53.370 52.037 0.086 0.000 0.620 129 A CB -0.463 18.601 19.000 0.107 0.000 0.819 129 A HN 0.352 nan 8.150 nan 0.000 0.442 130 Q N -1.323 118.496 119.800 0.032 0.000 2.084 130 Q HA -0.168 4.173 4.340 0.000 0.000 0.202 130 Q C 2.041 178.053 176.000 0.021 0.000 0.978 130 Q CA 1.880 57.691 55.803 0.014 0.000 0.844 130 Q CB -0.478 28.256 28.738 -0.006 0.000 0.898 130 Q HN 0.666 nan 8.270 nan 0.000 0.426 131 M N -0.166 119.450 119.600 0.026 0.000 2.229 131 M HA -0.024 4.456 4.480 0.000 0.000 0.264 131 M C 1.783 178.109 176.300 0.043 0.000 1.063 131 M CA 1.702 57.020 55.300 0.029 0.000 1.114 131 M CB -0.662 31.954 32.600 0.027 0.000 1.387 131 M HN 0.187 nan 8.290 nan 0.000 0.420 132 G N -0.974 107.892 108.800 0.110 0.000 2.448 132 G HA2 -0.137 3.823 3.960 0.000 0.000 0.219 132 G HA3 -0.137 3.823 3.960 0.000 0.000 0.219 132 G C 1.409 176.303 174.900 -0.010 0.000 1.127 132 G CA 1.062 46.226 45.100 0.107 0.000 0.766 132 G HN 0.413 nan 8.290 nan 0.000 0.552 133 V N 1.591 121.514 119.914 0.016 0.000 2.287 133 V HA -0.116 4.004 4.120 0.000 0.000 0.248 133 V C 3.108 179.182 176.094 -0.034 0.000 1.053 133 V CA 1.968 64.258 62.300 -0.016 0.000 1.027 133 V CB -1.115 30.702 31.823 -0.011 0.000 0.646 133 V HN 0.430 nan 8.190 nan 0.000 0.447 134 G N -0.548 108.238 108.800 -0.024 0.000 2.527 134 G HA2 -0.182 3.778 3.960 0.000 0.000 0.219 134 G HA3 -0.182 3.778 3.960 0.000 0.000 0.219 134 G C 1.270 176.140 174.900 -0.049 0.000 1.117 134 G CA 0.486 45.569 45.100 -0.028 0.000 0.759 134 G HN 0.508 nan 8.290 nan 0.000 0.556 135 E N -0.259 119.894 120.200 -0.077 0.000 2.474 135 E HA 0.197 4.547 4.350 0.000 0.000 0.195 135 E C 1.705 178.226 176.600 -0.132 0.000 1.039 135 E CA 0.471 56.801 56.400 -0.117 0.000 0.881 135 E CB 0.229 29.826 29.700 -0.172 0.000 0.970 135 E HN 0.403 nan 8.360 nan 0.000 0.486 136 G N 1.564 110.302 108.800 -0.104 0.000 2.141 136 G HA2 -0.199 3.761 3.960 0.000 0.000 0.231 136 G HA3 -0.199 3.761 3.960 0.000 0.000 0.231 136 G C 0.111 174.949 174.900 -0.103 0.000 0.984 136 G CA -0.202 44.845 45.100 -0.089 0.000 0.660 136 G HN -0.004 nan 8.290 nan 0.000 0.525 137 K N 1.190 121.507 120.400 -0.137 0.000 2.358 137 K HA 0.571 4.891 4.320 0.000 0.000 0.260 137 K C 0.032 176.610 176.600 -0.036 0.000 0.956 137 K CA -0.438 55.766 56.287 -0.139 0.000 0.834 137 K CB 1.721 33.976 32.500 -0.407 0.000 1.102 137 K HN 0.137 nan 8.250 nan 0.000 0.431 138 S N 2.280 117.971 115.700 -0.015 0.000 2.576 138 S HA 0.179 4.649 4.470 0.000 0.000 0.276 138 S C 0.735 175.316 174.600 -0.032 0.000 1.339 138 S CA -0.637 57.546 58.200 -0.029 0.000 1.039 138 S CB 0.540 63.714 63.200 -0.044 0.000 0.902 138 S HN 0.574 nan 8.310 nan 0.000 0.516 139 I N 2.781 123.281 120.570 -0.117 0.000 2.845 139 I HA 0.172 4.342 4.170 0.000 0.000 0.290 139 I C 1.197 177.020 176.117 -0.491 0.000 1.202 139 I CA 1.396 62.505 61.300 -0.318 0.000 1.406 139 I CB -0.629 37.156 38.000 -0.357 0.000 1.383 139 I HN 0.953 nan 8.210 nan 0.000 0.549 140 G N 4.486 112.943 108.800 -0.570 0.000 2.218 140 G HA2 -0.214 3.747 3.960 0.000 0.000 0.216 140 G HA3 -0.214 3.747 3.960 0.000 0.000 0.216 140 G C 0.305 175.227 174.900 0.037 0.000 0.994 140 G CA -0.253 44.596 45.100 -0.419 0.000 0.637 140 G HN 0.597 nan 8.290 nan 0.000 0.505 141 Q N -0.492 119.374 119.800 0.111 0.000 2.368 141 Q HA 0.249 4.589 4.340 0.000 0.000 0.237 141 Q C -0.047 176.197 176.000 0.407 0.000 0.987 141 Q CA -0.623 55.312 55.803 0.220 0.000 0.896 141 Q CB 0.805 29.628 28.738 0.142 0.000 1.241 141 Q HN 0.453 nan 8.270 nan 0.000 0.485 142 W N 2.792 124.217 121.300 0.208 0.000 2.303 142 W HA 0.104 4.764 4.660 0.000 0.000 0.318 142 W C -1.534 175.167 176.519 0.304 0.000 1.362 142 W CA -0.326 57.165 57.345 0.244 0.000 1.234 142 W CB 0.329 29.879 29.460 0.149 0.000 1.248 142 W HN 0.552 nan 8.180 nan 0.000 0.546 143 Y N 4.591 124.434 120.300 -0.762 0.000 2.326 143 Y HA 0.404 4.954 4.550 0.000 0.000 0.337 143 Y C 1.104 176.195 175.900 -1.348 0.000 1.023 143 Y CA -0.510 57.123 58.100 -0.780 0.000 1.143 143 Y CB 1.121 39.307 38.460 -0.457 0.000 1.183 143 Y HN 0.480 nan 8.280 nan 0.000 0.485 144 G N 3.541 111.974 108.800 -0.611 0.000 2.580 144 G HA2 0.272 4.232 3.960 0.000 0.000 0.278 144 G HA3 0.272 4.232 3.960 0.000 0.000 0.278 144 G C -1.813 172.986 174.900 -0.168 0.000 1.212 144 G CA -1.418 43.505 45.100 -0.294 0.000 0.939 144 G HN 0.403 nan 8.290 nan 0.000 0.513 145 P HA -0.163 nan 4.420 nan 0.000 0.216 145 P C 1.606 178.891 177.300 -0.026 0.000 1.150 145 P CA 1.227 64.320 63.100 -0.013 0.000 0.843 145 P CB 0.217 31.942 31.700 0.042 0.000 0.787 146 N N -1.244 117.437 118.700 -0.032 0.000 2.142 146 N HA -0.115 4.625 4.740 0.000 0.000 0.186 146 N C 1.484 176.953 175.510 -0.069 0.000 1.023 146 N CA 1.903 54.927 53.050 -0.044 0.000 0.852 146 N CB -0.972 37.492 38.487 -0.038 0.000 0.998 146 N HN -0.010 nan 8.380 nan 0.000 0.424 147 T N -0.285 114.208 114.554 -0.103 0.000 2.746 147 T HA -0.103 4.247 4.350 0.000 0.000 0.267 147 T C 1.939 176.612 174.700 -0.046 0.000 1.039 147 T CA 1.216 63.225 62.100 -0.152 0.000 1.142 147 T CB -0.654 68.006 68.868 -0.347 0.000 0.866 147 T HN 0.126 nan 8.240 nan 0.000 0.444 148 V N 1.507 121.446 119.914 0.042 0.000 2.343 148 V HA -0.123 3.998 4.120 0.000 0.000 0.247 148 V C 2.657 178.739 176.094 -0.020 0.000 1.051 148 V CA 1.976 64.323 62.300 0.080 0.000 1.036 148 V CB -1.048 30.791 31.823 0.027 0.000 0.654 148 V HN 0.515 nan 8.190 nan 0.000 0.451 149 A N -0.876 121.922 122.820 -0.036 0.000 1.902 149 A HA -0.243 4.078 4.320 0.000 0.000 0.217 149 A C 2.106 179.648 177.584 -0.069 0.000 1.181 149 A CA 1.818 53.824 52.037 -0.051 0.000 0.623 149 A CB -0.565 18.413 19.000 -0.036 0.000 0.818 149 A HN 0.620 nan 8.150 nan 0.000 0.443 150 Q N -0.308 119.453 119.800 -0.065 0.000 2.124 150 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 150 Q C 2.328 178.292 176.000 -0.060 0.000 0.977 150 Q CA 1.560 57.322 55.803 -0.068 0.000 0.850 150 Q CB -0.796 27.898 28.738 -0.074 0.000 0.901 150 Q HN 0.492 nan 8.270 nan 0.000 0.429 151 V N 1.301 121.188 119.914 -0.044 0.000 2.343 151 V HA -0.239 3.881 4.120 0.000 0.000 0.247 151 V C 2.439 178.487 176.094 -0.077 0.000 1.051 151 V CA 1.355 63.641 62.300 -0.023 0.000 1.036 151 V CB -0.572 31.284 31.823 0.053 0.000 0.654 151 V HN 0.258 nan 8.190 nan 0.000 0.451 152 L N -0.128 120.993 121.223 -0.170 0.000 2.083 152 L HA -0.226 4.115 4.340 0.000 0.000 0.209 152 L C 2.557 179.243 176.870 -0.307 0.000 1.083 152 L CA 1.985 56.583 54.840 -0.404 0.000 0.752 152 L CB -0.643 40.995 42.059 -0.701 0.000 0.899 152 L HN 0.339 nan 8.230 nan 0.000 0.433 153 K N 0.784 121.093 120.400 -0.152 0.000 2.009 153 K HA -0.224 4.096 4.320 0.000 0.000 0.210 153 K C 2.099 178.686 176.600 -0.020 0.000 1.049 153 K CA 1.606 57.862 56.287 -0.052 0.000 0.929 153 K CB 0.020 32.493 32.500 -0.044 0.000 0.714 153 K HN 0.195 nan 8.250 nan 0.000 0.440 154 K N 0.432 120.822 120.400 -0.016 0.000 2.148 154 K HA -0.091 4.229 4.320 0.000 0.000 0.204 154 K C 2.154 178.819 176.600 0.109 0.000 1.050 154 K CA 1.167 57.471 56.287 0.027 0.000 0.942 154 K CB -0.076 32.444 32.500 0.033 0.000 0.724 154 K HN 0.233 nan 8.250 nan 0.000 0.446 155 L N 0.413 121.692 121.223 0.093 0.000 2.156 155 L HA -0.084 4.257 4.340 0.000 0.000 0.208 155 L C 2.499 179.485 176.870 0.193 0.000 1.095 155 L CA 0.722 55.654 54.840 0.153 0.000 0.770 155 L CB -0.484 41.627 42.059 0.086 0.000 0.914 155 L HN 0.148 nan 8.230 nan 0.000 0.439 156 A N -0.340 122.603 122.820 0.205 0.000 2.067 156 A HA -0.085 4.235 4.320 0.000 0.000 0.219 156 A C 2.308 179.928 177.584 0.060 0.000 1.158 156 A CA 0.949 53.137 52.037 0.252 0.000 0.661 156 A CB -0.580 18.624 19.000 0.340 0.000 0.801 156 A HN 0.185 nan 8.150 nan 0.000 0.452 157 V N -1.003 118.911 119.914 -0.000 0.000 2.324 157 V HA -0.311 3.809 4.120 0.000 0.000 0.250 157 V C 2.192 178.137 176.094 -0.248 0.000 1.060 157 V CA 2.263 64.466 62.300 -0.163 0.000 1.042 157 V CB -1.037 30.613 31.823 -0.287 0.000 0.650 157 V HN 0.646 nan 8.190 nan 0.000 0.450 158 F N -0.381 119.489 119.950 -0.132 0.000 2.502 158 F HA 0.014 4.541 4.527 0.000 0.000 0.298 158 F C 1.287 176.871 175.800 -0.360 0.000 1.111 158 F CA 0.859 58.775 58.000 -0.139 0.000 1.445 158 F CB -0.117 38.874 39.000 -0.016 0.000 1.081 158 F HN 0.125 nan 8.300 nan 0.000 0.558 159 D N 0.163 120.301 120.400 -0.436 0.000 2.517 159 D HA 0.057 4.697 4.640 0.000 0.000 0.220 159 D C 1.037 177.218 176.300 -0.197 0.000 1.158 159 D CA 0.243 53.787 54.000 -0.759 0.000 0.992 159 D CB 0.437 40.868 40.800 -0.616 0.000 1.058 159 D HN 0.012 nan 8.370 nan 0.000 0.516 160 T N 1.851 116.375 114.554 -0.049 0.000 2.951 160 T HA -0.114 4.237 4.350 0.000 0.000 0.268 160 T C 1.438 176.235 174.700 0.162 0.000 1.073 160 T CA 0.297 62.431 62.100 0.056 0.000 1.134 160 T CB -0.118 68.798 68.868 0.080 0.000 0.884 160 T HN 0.533 nan 8.240 nan 0.000 0.479 161 W N 2.495 123.818 121.300 0.040 0.000 2.332 161 W HA -0.145 4.516 4.660 0.000 0.000 0.321 161 W C 2.325 178.954 176.519 0.183 0.000 1.219 161 W CA 1.293 58.704 57.345 0.110 0.000 1.277 161 W CB -0.761 28.771 29.460 0.120 0.000 1.161 161 W HN 0.112 nan 8.180 nan 0.000 0.476 162 S N -0.149 115.539 115.700 -0.021 0.000 2.414 162 S HA -0.064 4.406 4.470 0.000 0.000 0.227 162 S C 0.909 175.430 174.600 -0.132 0.000 1.022 162 S CA 1.056 59.147 58.200 -0.182 0.000 0.958 162 S CB -0.610 62.566 63.200 -0.041 0.000 0.797 162 S HN 0.195 nan 8.310 nan 0.000 0.493 163 S N 1.320 116.990 115.700 -0.050 0.000 3.447 163 S HA -0.138 4.333 4.470 0.000 0.000 0.371 163 S C -0.103 174.457 174.600 -0.067 0.000 0.951 163 S CA 0.117 58.287 58.200 -0.050 0.000 1.269 163 S CB -1.607 61.570 63.200 -0.039 0.000 0.919 163 S HN 0.378 nan 8.310 nan 0.000 0.516 164 L N 0.579 121.778 121.223 -0.039 0.000 2.379 164 L HA 0.703 5.043 4.340 0.000 0.000 0.269 164 L C 0.594 177.434 176.870 -0.049 0.000 1.084 164 L CA -0.547 54.273 54.840 -0.033 0.000 0.802 164 L CB 1.006 43.075 42.059 0.017 0.000 1.175 164 L HN 0.411 nan 8.230 nan 0.000 0.448 165 A N 2.327 125.087 122.820 -0.099 0.000 2.276 165 A HA 0.657 4.977 4.320 0.000 0.000 0.316 165 A C -0.624 176.935 177.584 -0.041 0.000 1.229 165 A CA -0.462 51.502 52.037 -0.122 0.000 0.851 165 A CB 0.967 19.803 19.000 -0.273 0.000 1.165 165 A HN 0.397 nan 8.150 nan 0.000 0.513 166 V N 3.459 123.383 119.914 0.017 0.000 2.347 166 V HA 0.302 4.423 4.120 0.000 0.000 0.280 166 V C -0.419 175.706 176.094 0.052 0.000 1.021 166 V CA -0.348 61.996 62.300 0.073 0.000 0.847 166 V CB 0.928 32.834 31.823 0.138 0.000 0.990 166 V HN 0.961 nan 8.190 nan 0.000 0.444 167 H N 4.831 123.866 119.070 -0.060 0.000 2.511 167 H HA 0.652 5.208 4.556 0.000 0.000 0.328 167 H C -0.761 174.539 175.328 -0.046 0.000 1.044 167 H CA -0.577 55.427 56.048 -0.074 0.000 1.212 167 H CB 1.304 30.996 29.762 -0.116 0.000 1.428 167 H HN 0.608 nan 8.280 nan 0.000 0.483 168 I N 4.739 125.059 120.570 -0.416 0.000 2.306 168 I HA 0.333 4.504 4.170 0.000 0.000 0.288 168 I C 0.028 175.891 176.117 -0.423 0.000 1.036 168 I CA -0.585 60.539 61.300 -0.294 0.000 1.221 168 I CB 1.408 39.302 38.000 -0.178 0.000 1.385 168 I HN 0.696 nan 8.210 nan 0.000 0.472 169 A N 8.323 131.015 122.820 -0.214 0.000 2.527 169 A HA 0.560 4.881 4.320 0.000 0.000 0.313 169 A C 0.295 177.861 177.584 -0.029 0.000 1.410 169 A CA -0.424 51.574 52.037 -0.065 0.000 1.060 169 A CB -0.097 18.969 19.000 0.109 0.000 1.137 169 A HN 0.568 nan 8.150 nan 0.000 0.542 170 M N 0.687 120.264 119.600 -0.039 0.000 2.245 170 M HA 0.233 4.713 4.480 0.000 0.000 0.292 170 M C 0.804 177.128 176.300 0.040 0.000 1.176 170 M CA -0.037 55.260 55.300 -0.006 0.000 1.035 170 M CB -0.057 32.527 32.600 -0.027 0.000 1.440 170 M HN 0.800 nan 8.290 nan 0.000 0.494 171 D N 0.934 121.360 120.400 0.044 0.000 2.945 171 D HA -0.214 4.426 4.640 0.000 0.000 0.225 171 D C -0.300 176.058 176.300 0.096 0.000 1.158 171 D CA 1.024 55.062 54.000 0.063 0.000 0.805 171 D CB -1.165 39.669 40.800 0.056 0.000 1.098 171 D HN 0.851 nan 8.370 nan 0.000 0.426 172 N N -1.179 117.590 118.700 0.114 0.000 2.696 172 N HA -0.216 4.524 4.740 0.000 0.000 0.249 172 N C -0.818 174.828 175.510 0.226 0.000 1.090 172 N CA 1.566 54.725 53.050 0.182 0.000 0.716 172 N CB -1.232 37.357 38.487 0.170 0.000 1.020 172 N HN 0.368 nan 8.380 nan 0.000 0.548 173 T N 0.253 114.922 114.554 0.193 0.000 2.928 173 T HA 0.391 4.741 4.350 0.000 0.000 0.296 173 T C 0.025 174.860 174.700 0.225 0.000 1.000 173 T CA -0.458 61.767 62.100 0.208 0.000 0.989 173 T CB 2.791 71.749 68.868 0.149 0.000 1.005 173 T HN -0.097 nan 8.240 nan 0.000 0.442 174 V N 3.923 124.006 119.914 0.282 0.000 2.350 174 V HA 0.369 4.489 4.120 0.000 0.000 0.276 174 V C 0.021 176.263 176.094 0.248 0.000 1.028 174 V CA -0.702 61.777 62.300 0.298 0.000 0.860 174 V CB 1.353 33.424 31.823 0.412 0.000 0.990 174 V HN 0.720 nan 8.190 nan 0.000 0.453 175 V N 6.887 126.914 119.914 0.188 0.000 2.348 175 V HA 0.220 4.340 4.120 0.000 0.000 0.270 175 V C 1.113 177.276 176.094 0.116 0.000 1.037 175 V CA -0.168 62.213 62.300 0.135 0.000 0.872 175 V CB 1.089 32.973 31.823 0.102 0.000 1.002 175 V HN 0.889 nan 8.190 nan 0.000 0.464 176 M N 1.896 121.609 119.600 0.187 0.000 2.159 176 M HA -0.160 4.320 4.480 0.000 0.000 0.263 176 M C 2.041 178.436 176.300 0.160 0.000 1.063 176 M CA 1.804 57.273 55.300 0.281 0.000 1.110 176 M CB -0.092 32.688 32.600 0.300 0.000 1.374 176 M HN 0.807 nan 8.290 nan 0.000 0.411 177 E N 0.776 121.032 120.200 0.094 0.000 2.106 177 E HA -0.208 4.142 4.350 0.000 0.000 0.192 177 E C 1.635 178.226 176.600 -0.015 0.000 0.984 177 E CA 1.220 57.649 56.400 0.050 0.000 0.806 177 E CB 0.101 29.827 29.700 0.042 0.000 0.750 177 E HN 0.545 nan 8.360 nan 0.000 0.458 178 E N 0.271 120.448 120.200 -0.039 0.000 2.110 178 E HA -0.187 4.163 4.350 0.000 0.000 0.193 178 E C 2.102 178.554 176.600 -0.247 0.000 0.988 178 E CA 0.917 57.256 56.400 -0.101 0.000 0.804 178 E CB 0.017 29.691 29.700 -0.042 0.000 0.745 178 E HN 0.348 nan 8.360 nan 0.000 0.458 179 I N 1.054 121.420 120.570 -0.340 0.000 2.179 179 I HA -0.234 3.936 4.170 0.000 0.000 0.242 179 I C 2.306 178.150 176.117 -0.455 0.000 1.088 179 I CA 1.410 62.396 61.300 -0.524 0.000 1.357 179 I CB -0.958 36.631 38.000 -0.686 0.000 1.051 179 I HN 0.110 nan 8.210 nan 0.000 0.409 180 R N 0.213 120.593 120.500 -0.200 0.000 2.081 180 R HA -0.169 4.171 4.340 0.000 0.000 0.235 180 R C 2.387 178.574 176.300 -0.187 0.000 1.131 180 R CA 1.224 57.262 56.100 -0.103 0.000 0.960 180 R CB -0.439 29.922 30.300 0.102 0.000 0.856 180 R HN 0.312 nan 8.270 nan 0.000 0.436 181 R N 0.885 121.298 120.500 -0.144 0.000 2.103 181 R HA -0.184 4.156 4.340 0.000 0.000 0.242 181 R C 2.214 178.401 176.300 -0.189 0.000 1.142 181 R CA 1.468 57.491 56.100 -0.129 0.000 0.960 181 R CB -0.272 29.975 30.300 -0.089 0.000 0.858 181 R HN 0.127 nan 8.270 nan 0.000 0.439 182 L N -0.230 120.838 121.223 -0.257 0.000 2.072 182 L HA -0.122 4.219 4.340 0.000 0.000 0.205 182 L C 1.949 178.578 176.870 -0.402 0.000 1.079 182 L CA 1.638 56.310 54.840 -0.280 0.000 0.752 182 L CB -0.173 41.727 42.059 -0.266 0.000 0.906 182 L HN 0.299 nan 8.230 nan 0.000 0.436 183 C N -1.124 117.786 119.300 -0.650 0.000 2.525 183 C HA 0.207 4.667 4.460 0.000 0.000 0.291 183 C C 1.106 175.660 174.990 -0.726 0.000 1.351 183 C CA -0.734 57.688 59.018 -0.994 0.000 1.771 183 C CB -0.533 25.915 27.740 -2.154 0.000 2.177 183 C HN 0.224 nan 8.230 nan 0.000 0.510 184 R N 2.291 122.514 120.500 -0.462 0.000 2.458 184 R HA 0.063 4.403 4.340 0.000 0.000 0.303 184 R C 1.334 177.563 176.300 -0.119 0.000 1.013 184 R CA 0.690 56.708 56.100 -0.135 0.000 1.026 184 R CB 0.340 30.629 30.300 -0.017 0.000 0.948 184 R HN 0.665 nan 8.270 nan 0.000 0.417 185 T N -1.923 112.595 114.554 -0.060 0.000 3.044 185 T HA 0.024 4.374 4.350 0.000 0.000 0.255 185 T C 0.872 175.561 174.700 -0.019 0.000 1.073 185 T CA 0.388 62.458 62.100 -0.051 0.000 1.125 185 T CB 0.254 69.099 68.868 -0.038 0.000 0.908 185 T HN 0.534 nan 8.240 nan 0.000 0.480 186 S N -0.002 115.703 115.700 0.008 0.000 2.638 186 S HA 0.658 5.128 4.470 0.000 0.000 0.274 186 S C -0.862 173.756 174.600 0.030 0.000 1.157 186 S CA -0.968 57.241 58.200 0.015 0.000 0.826 186 S CB 1.497 64.708 63.200 0.019 0.000 1.139 186 S HN 0.146 nan 8.310 nan 0.000 0.474 187 V N 2.548 122.477 119.914 0.025 0.000 2.529 187 V HA 0.257 4.377 4.120 0.000 0.000 0.292 187 V C -2.062 174.055 176.094 0.038 0.000 1.028 187 V CA -0.806 61.513 62.300 0.032 0.000 1.074 187 V CB -0.524 31.313 31.823 0.023 0.000 0.958 187 V HN 0.771 nan 8.190 nan 0.000 0.481 188 P HA 0.205 nan 4.420 nan 0.000 0.268 188 P C -0.001 177.317 177.300 0.030 0.000 1.204 188 P CA -0.333 62.795 63.100 0.046 0.000 0.768 188 P CB 0.296 32.027 31.700 0.052 0.000 0.842 189 C N 1.809 121.124 119.300 0.026 0.000 2.711 189 C HA 0.511 4.971 4.460 0.000 0.000 0.306 189 C C 1.506 176.504 174.990 0.014 0.000 1.479 189 C CA -0.206 58.823 59.018 0.019 0.000 2.271 189 C CB -0.335 27.416 27.740 0.018 0.000 2.155 189 C HN 0.697 nan 8.230 nan 0.000 0.674 217 S N 0.710 116.430 115.700 0.032 0.000 2.757 217 S HA 0.743 5.213 4.470 0.000 0.000 0.285 217 S C -2.482 172.152 174.600 0.056 0.000 1.196 217 S CA -0.719 57.510 58.200 0.048 0.000 0.856 217 S CB 1.443 64.680 63.200 0.060 0.000 1.212 217 S HN 0.281 nan 8.310 nan 0.000 0.516 218 P HA 0.223 nan 4.420 nan 0.000 0.255 218 P C -0.523 176.888 177.300 0.184 0.000 1.248 218 P CA 0.490 63.652 63.100 0.105 0.000 0.807 218 P CB 0.100 31.860 31.700 0.101 0.000 1.150 219 W N 1.751 123.020 121.300 -0.052 0.000 2.968 219 W HA 0.349 5.009 4.660 0.000 0.000 0.337 219 W C -1.185 175.279 176.519 -0.091 0.000 1.060 219 W CA -0.794 56.505 57.345 -0.077 0.000 1.240 219 W CB 1.649 31.062 29.460 -0.079 0.000 1.370 219 W HN -0.326 nan 8.180 nan 0.000 0.459 220 R N 5.380 125.654 120.500 -0.376 0.000 2.370 220 R HA 0.179 4.519 4.340 0.000 0.000 0.309 220 R C -2.131 173.978 176.300 -0.319 0.000 1.059 220 R CA -1.391 54.536 56.100 -0.289 0.000 0.981 220 R CB 0.254 30.367 30.300 -0.312 0.000 0.972 220 R HN 0.059 nan 8.270 nan 0.000 0.437 221 P HA -0.127 nan 4.420 nan 0.000 0.262 221 P C -0.849 176.370 177.300 -0.134 0.000 1.182 221 P CA 0.136 63.197 63.100 -0.065 0.000 0.761 221 P CB 0.434 32.151 31.700 0.030 0.000 0.795 222 L N 5.624 126.725 121.223 -0.203 0.000 2.282 222 L HA 0.382 4.723 4.340 0.000 0.000 0.288 222 L C -0.917 175.922 176.870 -0.052 0.000 1.033 222 L CA -0.354 54.389 54.840 -0.162 0.000 0.807 222 L CB 1.378 43.332 42.059 -0.175 0.000 1.209 222 L HN 0.032 nan 8.230 nan 0.000 0.423 223 V N 6.603 126.538 119.914 0.036 0.000 2.318 223 V HA 0.313 4.434 4.120 0.000 0.000 0.271 223 V C -0.209 175.918 176.094 0.055 0.000 1.030 223 V CA -0.479 61.876 62.300 0.093 0.000 0.844 223 V CB 0.965 32.830 31.823 0.071 0.000 1.015 223 V HN 0.653 nan 8.190 nan 0.000 0.460 224 L N 7.681 128.918 121.223 0.022 0.000 2.272 224 L HA 0.635 4.975 4.340 0.000 0.000 0.289 224 L C -0.679 176.207 176.870 0.026 0.000 1.032 224 L CA 0.179 55.023 54.840 0.008 0.000 0.810 224 L CB 0.977 42.965 42.059 -0.118 0.000 1.205 224 L HN 0.508 nan 8.230 nan 0.000 0.422 225 L N 6.686 127.920 121.223 0.019 0.000 2.362 225 L HA 0.555 4.895 4.340 0.000 0.000 0.275 225 L C -0.768 176.085 176.870 -0.029 0.000 0.998 225 L CA -0.460 54.376 54.840 -0.007 0.000 0.820 225 L CB 1.918 43.980 42.059 0.005 0.000 1.270 225 L HN 0.525 nan 8.230 nan 0.000 0.415 226 I N 4.288 124.833 120.570 -0.042 0.000 2.464 226 I HA 0.326 4.496 4.170 0.000 0.000 0.277 226 I C -2.367 173.735 176.117 -0.026 0.000 1.040 226 I CA -1.808 59.457 61.300 -0.058 0.000 1.153 226 I CB 1.561 39.459 38.000 -0.169 0.000 1.274 226 I HN 0.272 nan 8.210 nan 0.000 0.469 227 P HA 0.354 nan 4.420 nan 0.000 0.271 227 P C -0.864 176.446 177.300 0.016 0.000 1.216 227 P CA 0.014 63.116 63.100 0.003 0.000 0.776 227 P CB 0.758 32.456 31.700 -0.004 0.000 0.881 228 L N 2.235 123.467 121.223 0.015 0.000 2.415 228 L HA 0.677 5.017 4.340 0.000 0.000 0.256 228 L C -0.085 176.778 176.870 -0.012 0.000 1.010 228 L CA -0.967 53.873 54.840 -0.001 0.000 0.826 228 L CB 2.591 44.637 42.059 -0.021 0.000 1.405 228 L HN 0.140 nan 8.230 nan 0.000 0.410 229 R N 1.431 121.912 120.500 -0.032 0.000 2.468 229 R HA 0.482 4.822 4.340 0.000 0.000 0.302 229 R C -0.768 175.490 176.300 -0.069 0.000 1.041 229 R CA -0.211 55.878 56.100 -0.018 0.000 0.899 229 R CB 0.715 31.029 30.300 0.023 0.000 1.167 229 R HN 0.663 nan 8.270 nan 0.000 0.483 230 L N 2.726 123.886 121.223 -0.105 0.000 2.653 230 L HA 0.537 4.877 4.340 0.000 0.000 0.231 230 L C 0.651 177.584 176.870 0.105 0.000 1.153 230 L CA 0.179 54.892 54.840 -0.212 0.000 0.933 230 L CB 0.354 42.228 42.059 -0.309 0.000 1.175 230 L HN 0.835 nan 8.230 nan 0.000 0.473 231 G N -1.233 107.628 108.800 0.101 0.000 2.313 231 G HA2 0.197 4.157 3.960 0.000 0.000 0.296 231 G HA3 0.197 4.157 3.960 0.000 0.000 0.296 231 G C -0.660 174.287 174.900 0.078 0.000 1.356 231 G CA -0.679 44.493 45.100 0.120 0.000 0.833 231 G HN -0.236 nan 8.290 nan 0.000 0.552 232 L N -0.082 121.182 121.223 0.068 0.000 2.049 232 L HA 0.240 4.580 4.340 0.000 0.000 0.203 232 L C 2.660 179.556 176.870 0.044 0.000 1.074 232 L CA 3.442 58.313 54.840 0.052 0.000 0.749 232 L CB -0.327 41.759 42.059 0.044 0.000 0.907 232 L HN 0.929 nan 8.230 nan 0.000 0.439 233 T N -5.235 109.344 114.554 0.041 0.000 2.986 233 T HA 0.327 4.677 4.350 0.000 0.000 0.264 233 T C -0.277 174.446 174.700 0.037 0.000 0.964 233 T CA -0.175 61.946 62.100 0.034 0.000 0.895 233 T CB 0.205 69.088 68.868 0.025 0.000 1.163 233 T HN 0.233 nan 8.240 nan 0.000 0.517 234 D N 0.747 121.174 120.400 0.045 0.000 2.601 234 D HA 0.483 5.123 4.640 0.000 0.000 0.230 234 D C -1.022 175.318 176.300 0.066 0.000 1.106 234 D CA -0.802 53.227 54.000 0.048 0.000 0.873 234 D CB 1.602 42.427 40.800 0.043 0.000 1.515 234 D HN 0.221 nan 8.370 nan 0.000 0.468 235 I N 1.332 121.943 120.570 0.068 0.000 2.598 235 I HA 0.015 4.185 4.170 0.000 0.000 0.284 235 I C 0.076 176.276 176.117 0.139 0.000 1.140 235 I CA -0.100 61.264 61.300 0.106 0.000 1.420 235 I CB 0.270 38.317 38.000 0.078 0.000 1.387 235 I HN 0.364 nan 8.210 nan 0.000 0.553 236 N N 6.874 125.711 118.700 0.228 0.000 2.483 236 N HA -0.037 4.703 4.740 0.000 0.000 0.264 236 N C 0.608 176.176 175.510 0.096 0.000 1.197 236 N CA 0.168 53.301 53.050 0.138 0.000 0.927 236 N CB 0.849 39.384 38.487 0.080 0.000 1.065 236 N HN 0.661 nan 8.380 nan 0.000 0.461 237 E N 2.528 122.744 120.200 0.027 0.000 2.418 237 E HA -0.110 4.240 4.350 0.000 0.000 0.197 237 E C 1.368 177.955 176.600 -0.021 0.000 1.026 237 E CA 0.290 56.701 56.400 0.019 0.000 0.862 237 E CB 0.092 29.799 29.700 0.012 0.000 0.799 237 E HN 0.682 nan 8.360 nan 0.000 0.518 238 A N 0.582 123.340 122.820 -0.104 0.000 1.972 238 A HA -0.182 4.138 4.320 0.000 0.000 0.219 238 A C 1.565 179.055 177.584 -0.155 0.000 1.169 238 A CA 1.071 53.001 52.037 -0.177 0.000 0.635 238 A CB -0.531 18.287 19.000 -0.303 0.000 0.810 238 A HN 0.222 nan 8.150 nan 0.000 0.446 239 Y N -0.512 119.782 120.300 -0.011 0.000 2.439 239 Y HA -0.049 4.501 4.550 0.000 0.000 0.292 239 Y C 2.437 178.331 175.900 -0.011 0.000 1.130 239 Y CA 0.444 58.539 58.100 -0.009 0.000 1.254 239 Y CB -0.675 37.789 38.460 0.007 0.000 1.000 239 Y HN 0.092 nan 8.280 nan 0.000 0.554 240 V N -0.057 119.932 119.914 0.124 0.000 2.282 240 V HA -0.313 3.808 4.120 0.000 0.000 0.249 240 V C 2.293 178.401 176.094 0.024 0.000 1.057 240 V CA 2.308 64.644 62.300 0.060 0.000 1.032 240 V CB -0.420 31.420 31.823 0.029 0.000 0.645 240 V HN 0.250 nan 8.190 nan 0.000 0.447 241 E N -0.096 120.121 120.200 0.028 0.000 2.150 241 E HA -0.143 4.207 4.350 0.000 0.000 0.193 241 E C 2.240 178.895 176.600 0.092 0.000 0.985 241 E CA 1.555 57.982 56.400 0.045 0.000 0.814 241 E CB -0.299 29.425 29.700 0.041 0.000 0.752 241 E HN 0.650 nan 8.360 nan 0.000 0.466 242 T N 0.785 115.374 114.554 0.059 0.000 2.746 242 T HA -0.153 4.197 4.350 0.000 0.000 0.267 242 T C 1.741 176.500 174.700 0.098 0.000 1.039 242 T CA 1.101 63.233 62.100 0.054 0.000 1.142 242 T CB -0.320 68.575 68.868 0.044 0.000 0.866 242 T HN 0.107 nan 8.240 nan 0.000 0.444 243 L N 1.166 122.441 121.223 0.087 0.000 2.012 243 L HA -0.089 4.251 4.340 0.000 0.000 0.210 243 L C 2.283 179.193 176.870 0.067 0.000 1.073 243 L CA 1.845 56.723 54.840 0.064 0.000 0.748 243 L CB -0.419 41.679 42.059 0.065 0.000 0.891 243 L HN 0.097 nan 8.230 nan 0.000 0.431 244 K N -1.406 118.977 120.400 -0.029 0.000 2.032 244 K HA -0.208 4.112 4.320 0.000 0.000 0.209 244 K C 2.150 178.710 176.600 -0.066 0.000 1.048 244 K CA 1.747 57.876 56.287 -0.264 0.000 0.927 244 K CB -0.426 31.652 32.500 -0.704 0.000 0.712 244 K HN 0.515 nan 8.250 nan 0.000 0.441 245 H N -0.352 118.674 119.070 -0.073 0.000 2.489 245 H HA -0.086 4.470 4.556 0.000 0.000 0.293 245 H C 2.163 177.512 175.328 0.035 0.000 1.066 245 H CA 0.964 56.974 56.048 -0.063 0.000 1.305 245 H CB -0.094 29.625 29.762 -0.071 0.000 1.386 245 H HN 0.301 nan 8.280 nan 0.000 0.551 246 C N 0.344 119.746 119.300 0.170 0.000 2.419 246 C HA -0.144 4.316 4.460 0.000 0.000 0.281 246 C C 2.274 177.273 174.990 0.015 0.000 1.336 246 C CA 0.632 59.764 59.018 0.190 0.000 1.770 246 C CB -1.470 26.282 27.740 0.019 0.000 1.929 246 C HN 0.379 nan 8.230 nan 0.000 0.509 247 F N -0.441 119.602 119.950 0.156 0.000 2.797 247 F HA 0.198 4.725 4.527 0.000 0.000 0.302 247 F C 2.016 177.876 175.800 0.101 0.000 1.130 247 F CA 0.567 58.672 58.000 0.175 0.000 1.387 247 F CB -0.528 38.636 39.000 0.274 0.000 1.107 247 F HN 0.145 nan 8.300 nan 0.000 0.577 248 M N -0.738 118.880 119.600 0.030 0.000 2.371 248 M HA 0.204 4.684 4.480 0.000 0.000 0.246 248 M C 0.073 176.363 176.300 -0.016 0.000 1.103 248 M CA 0.270 55.315 55.300 -0.425 0.000 1.010 248 M CB 0.166 32.174 32.600 -0.987 0.000 1.457 248 M HN -0.085 nan 8.290 nan 0.000 0.486 249 M N 0.374 120.100 119.600 0.210 0.000 2.277 249 M HA 0.253 4.733 4.480 0.000 0.000 0.350 249 M C -1.644 174.857 176.300 0.334 0.000 1.180 249 M CA -1.802 53.672 55.300 0.289 0.000 1.103 249 M CB 0.581 33.427 32.600 0.409 0.000 1.577 249 M HN -0.261 nan 8.290 nan 0.000 0.459 250 P HA -0.157 nan 4.420 nan 0.000 0.220 250 P C 0.506 177.990 177.300 0.307 0.000 1.144 250 P CA 1.323 64.584 63.100 0.267 0.000 0.800 250 P CB 0.157 31.980 31.700 0.205 0.000 0.772 251 Q N -1.468 118.559 119.800 0.377 0.000 2.403 251 Q HA 0.125 4.465 4.340 0.000 0.000 0.203 251 Q C 0.402 176.690 176.000 0.479 0.000 0.932 251 Q CA 0.182 56.233 55.803 0.414 0.000 0.945 251 Q CB -0.364 28.612 28.738 0.396 0.000 1.045 251 Q HN 0.055 nan 8.270 nan 0.000 0.511 252 S N 0.683 116.653 115.700 0.451 0.000 2.515 252 S HA 0.074 4.545 4.470 0.000 0.000 0.285 252 S C 0.651 175.362 174.600 0.185 0.000 1.265 252 S CA 0.044 58.417 58.200 0.289 0.000 1.079 252 S CB 0.303 63.681 63.200 0.298 0.000 0.877 252 S HN 0.354 nan 8.310 nan 0.000 0.493 253 L N 3.200 124.443 121.223 0.034 0.000 2.607 253 L HA 0.269 4.609 4.340 0.000 0.000 0.228 253 L C 1.377 178.385 176.870 0.230 0.000 1.123 253 L CA 0.189 55.105 54.840 0.126 0.000 0.890 253 L CB -0.841 41.258 42.059 0.067 0.000 1.103 253 L HN 0.968 nan 8.230 nan 0.000 0.468 254 G N 0.278 109.139 108.800 0.102 0.000 2.615 254 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 254 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 254 G C -0.794 174.188 174.900 0.137 0.000 1.339 254 G CA -0.485 44.749 45.100 0.223 0.000 0.884 254 G HN -0.099 nan 8.290 nan 0.000 0.559 255 V N 0.702 120.851 119.914 0.391 0.000 2.760 255 V HA 0.663 4.783 4.120 0.000 0.000 0.309 255 V C 0.496 176.928 176.094 0.565 0.000 1.077 255 V CA -0.098 62.409 62.300 0.344 0.000 0.910 255 V CB 1.648 33.650 31.823 0.299 0.000 1.008 255 V HN 1.222 nan 8.190 nan 0.000 0.424 256 I N 1.219 122.021 120.570 0.387 0.000 2.460 256 I HA 1.060 5.230 4.170 0.000 0.000 0.298 256 I C 0.219 176.546 176.117 0.349 0.000 0.989 256 I CA -0.305 61.213 61.300 0.364 0.000 1.173 256 I CB 1.922 40.033 38.000 0.186 0.000 1.338 256 I HN 0.737 nan 8.210 nan 0.000 0.456 257 G N 2.383 111.423 108.800 0.401 0.000 2.601 257 G HA2 0.712 4.672 3.960 0.000 0.000 0.291 257 G HA3 0.712 4.672 3.960 0.000 0.000 0.291 257 G C -0.877 174.223 174.900 0.334 0.000 1.456 257 G CA -0.387 44.950 45.100 0.395 0.000 0.804 257 G HN 1.354 nan 8.290 nan 0.000 0.499 258 G N -0.726 108.249 108.800 0.292 0.000 2.316 258 G HA2 0.541 4.501 3.960 0.000 0.000 0.468 258 G HA3 0.541 4.501 3.960 0.000 0.000 0.468 258 G C -0.586 174.558 174.900 0.406 0.000 1.523 258 G CA 0.243 45.502 45.100 0.265 0.000 0.972 258 G HN 1.924 nan 8.290 nan 0.000 0.667 259 K N 0.159 120.670 120.400 0.185 0.000 4.062 259 K HA -0.042 4.278 4.320 0.000 0.000 0.792 259 K C -2.424 173.891 176.600 -0.476 0.000 1.157 259 K CA 0.455 56.676 56.287 -0.109 0.000 1.329 259 K CB -0.718 31.765 32.500 -0.027 0.000 2.450 259 K HN 0.623 nan 8.250 nan 0.000 0.310 260 P HA -0.044 nan 4.420 nan 0.000 0.257 260 P C -0.365 176.616 177.300 -0.532 0.000 1.162 260 P CA 0.851 63.049 63.100 -1.503 0.000 0.762 260 P CB 0.192 31.311 31.700 -0.967 0.000 0.753 261 N N 0.067 118.683 118.700 -0.140 0.000 2.708 261 N HA -0.202 4.538 4.740 0.000 0.000 0.251 261 N C -0.033 175.560 175.510 0.138 0.000 1.123 261 N CA 1.561 54.724 53.050 0.188 0.000 0.739 261 N CB -1.821 36.749 38.487 0.138 0.000 1.113 261 N HN 0.418 nan 8.380 nan 0.000 0.561 262 S N -1.515 114.230 115.700 0.076 0.000 2.701 262 S HA 0.656 5.126 4.470 0.000 0.000 0.228 262 S C -0.214 174.262 174.600 -0.206 0.000 0.948 262 S CA 0.042 58.165 58.200 -0.128 0.000 1.129 262 S CB -0.101 62.983 63.200 -0.194 0.000 1.352 262 S HN 0.541 nan 8.310 nan 0.000 0.446 263 A N 2.253 125.138 122.820 0.109 0.000 2.388 263 A HA 0.701 5.021 4.320 0.000 0.000 0.257 263 A C -0.308 177.143 177.584 -0.222 0.000 1.095 263 A CA 0.004 52.032 52.037 -0.015 0.000 0.791 263 A CB 0.306 19.406 19.000 0.167 0.000 1.029 263 A HN 0.729 nan 8.150 nan 0.000 0.489 264 H N -0.270 118.778 119.070 -0.036 0.000 2.865 264 H HA 0.380 4.936 4.556 0.000 0.000 0.372 264 H C -1.738 173.448 175.328 -0.238 0.000 1.173 264 H CA -0.520 55.348 56.048 -0.301 0.000 1.147 264 H CB 1.393 30.523 29.762 -1.054 0.000 1.805 264 H HN 0.640 nan 8.280 nan 0.000 0.553 265 Y N 2.308 122.531 120.300 -0.129 0.000 2.491 265 Y HA 0.309 4.859 4.550 0.000 0.000 0.334 265 Y C -1.362 174.507 175.900 -0.050 0.000 0.969 265 Y CA -1.723 56.363 58.100 -0.024 0.000 1.241 265 Y CB -0.391 38.118 38.460 0.081 0.000 1.105 265 Y HN 0.338 nan 8.280 nan 0.000 0.503 266 F N 7.335 127.417 119.950 0.221 0.000 2.438 266 F HA 0.219 4.746 4.527 0.000 0.000 0.356 266 F C 1.296 177.067 175.800 -0.048 0.000 1.099 266 F CA -0.337 57.743 58.000 0.134 0.000 1.185 266 F CB 0.678 39.866 39.000 0.314 0.000 1.115 266 F HN 0.555 nan 8.300 nan 0.000 0.526 267 I N -0.338 120.194 120.570 -0.063 0.000 4.057 267 I HA 0.655 4.825 4.170 0.000 0.000 0.334 267 I C 0.797 176.934 176.117 0.033 0.000 1.308 267 I CA 0.082 61.317 61.300 -0.108 0.000 1.125 267 I CB 0.116 37.961 38.000 -0.259 0.000 1.034 267 I HN 0.611 nan 8.210 nan 0.000 0.401 268 G N 1.031 109.653 108.800 -0.297 0.000 2.335 268 G HA2 0.405 4.365 3.960 0.000 0.000 0.291 268 G HA3 0.405 4.365 3.960 0.000 0.000 0.291 268 G C -2.055 172.553 174.900 -0.487 0.000 1.261 268 G CA -0.145 44.673 45.100 -0.470 0.000 0.871 268 G HN 0.378 nan 8.290 nan 0.000 0.491 269 Y N -2.217 117.907 120.300 -0.293 0.000 2.624 269 Y HA 0.796 5.347 4.550 0.000 0.000 0.334 269 Y C -1.715 174.198 175.900 0.022 0.000 1.155 269 Y CA -1.468 56.540 58.100 -0.153 0.000 1.046 269 Y CB 1.796 40.145 38.460 -0.185 0.000 1.316 269 Y HN 1.203 nan 8.280 nan 0.000 0.457 270 V N 3.885 123.825 119.914 0.043 0.000 2.668 270 V HA 0.767 4.887 4.120 0.000 0.000 0.304 270 V C 0.365 176.565 176.094 0.177 0.000 1.071 270 V CA 0.355 62.651 62.300 -0.007 0.000 0.894 270 V CB 0.931 32.717 31.823 -0.062 0.000 1.008 270 V HN 2.052 nan 8.190 nan 0.000 0.425 271 G N 6.197 115.131 108.800 0.223 0.000 2.591 271 G HA2 -0.242 3.718 3.960 0.000 0.000 0.298 271 G HA3 -0.242 3.718 3.960 0.000 0.000 0.298 271 G C 0.341 175.386 174.900 0.242 0.000 1.195 271 G CA 0.647 45.875 45.100 0.214 0.000 0.989 271 G HN 0.883 nan 8.290 nan 0.000 0.551 272 E N 2.663 122.962 120.200 0.165 0.000 2.437 272 E HA 0.256 4.606 4.350 0.000 0.000 0.195 272 E C 0.445 177.116 176.600 0.119 0.000 1.029 272 E CA 0.283 56.755 56.400 0.121 0.000 0.948 272 E CB 0.339 30.094 29.700 0.092 0.000 1.082 272 E HN 0.617 nan 8.360 nan 0.000 0.456 273 E N 0.583 120.878 120.200 0.158 0.000 2.222 273 E HA 0.395 4.745 4.350 0.000 0.000 0.267 273 E C -0.396 176.302 176.600 0.163 0.000 0.884 273 E CA -0.609 55.880 56.400 0.148 0.000 0.764 273 E CB 2.222 32.010 29.700 0.147 0.000 1.169 273 E HN -0.001 nan 8.360 nan 0.000 0.413 274 L N 3.227 124.541 121.223 0.151 0.000 2.395 274 L HA 0.444 4.784 4.340 0.000 0.000 0.269 274 L C 0.002 177.015 176.870 0.240 0.000 1.133 274 L CA -0.494 54.439 54.840 0.155 0.000 0.812 274 L CB 0.500 42.650 42.059 0.152 0.000 1.125 274 L HN 0.382 nan 8.230 nan 0.000 0.452 275 I N 2.316 122.966 120.570 0.133 0.000 2.377 275 I HA 0.357 4.527 4.170 0.000 0.000 0.293 275 I C -0.759 175.433 176.117 0.125 0.000 0.987 275 I CA -0.586 60.748 61.300 0.056 0.000 1.185 275 I CB 1.171 39.139 38.000 -0.053 0.000 1.341 275 I HN 0.479 nan 8.210 nan 0.000 0.455 276 Y N 4.399 124.651 120.300 -0.080 0.000 2.588 276 Y HA 0.754 5.305 4.550 0.000 0.000 0.343 276 Y C -1.684 174.111 175.900 -0.176 0.000 1.065 276 Y CA -1.409 56.569 58.100 -0.203 0.000 1.038 276 Y CB 1.096 39.284 38.460 -0.453 0.000 1.297 276 Y HN 0.261 nan 8.280 nan 0.000 0.467 277 L N 2.890 124.138 121.223 0.042 0.000 2.309 277 L HA 0.404 4.744 4.340 0.000 0.000 0.282 277 L C -0.798 176.290 176.870 0.364 0.000 1.036 277 L CA -0.561 54.336 54.840 0.095 0.000 0.806 277 L CB 1.431 43.584 42.059 0.156 0.000 1.220 277 L HN 0.749 nan 8.230 nan 0.000 0.429 278 D N 4.819 125.488 120.400 0.448 0.000 2.502 278 D HA 0.290 4.931 4.640 0.000 0.000 0.249 278 D C -2.168 174.408 176.300 0.459 0.000 1.092 278 D CA -1.641 52.675 54.000 0.527 0.000 0.839 278 D CB 3.007 44.129 40.800 0.536 0.000 1.264 278 D HN 0.212 nan 8.370 nan 0.000 0.511 279 P HA 0.083 nan 4.420 nan 0.000 0.255 279 P C -0.197 176.705 177.300 -0.662 0.000 1.248 279 P CA 0.135 63.011 63.100 -0.372 0.000 0.807 279 P CB -0.064 31.302 31.700 -0.556 0.000 1.150 280 H N -0.154 118.790 119.070 -0.209 0.000 2.768 280 H HA 0.400 4.956 4.556 0.000 0.000 0.219 280 H C 0.101 175.411 175.328 -0.030 0.000 1.898 280 H CA 0.300 56.187 56.048 -0.267 0.000 1.313 280 H CB -0.501 29.227 29.762 -0.056 0.000 1.701 280 H HN -0.082 nan 8.280 nan 0.000 0.534 281 T N 0.459 115.021 114.554 0.014 0.000 2.982 281 T HA 0.253 4.603 4.350 0.000 0.000 0.321 281 T C -0.517 174.247 174.700 0.107 0.000 1.229 281 T CA -0.769 61.406 62.100 0.126 0.000 1.044 281 T CB 1.087 70.029 68.868 0.123 0.000 1.184 281 T HN 0.213 nan 8.240 nan 0.000 0.477 282 T N 5.205 119.849 114.554 0.149 0.000 2.733 282 T HA 0.465 4.815 4.350 0.000 0.000 0.294 282 T C -0.292 174.419 174.700 0.018 0.000 0.956 282 T CA -0.493 61.671 62.100 0.107 0.000 0.987 282 T CB 0.887 69.802 68.868 0.078 0.000 0.920 282 T HN 0.554 nan 8.240 nan 0.000 0.470 283 Q N 3.160 122.940 119.800 -0.033 0.000 2.306 283 Q HA 0.379 4.719 4.340 0.000 0.000 0.265 283 Q C -2.560 173.416 176.000 -0.040 0.000 1.022 283 Q CA -2.580 53.184 55.803 -0.066 0.000 0.853 283 Q CB 1.432 30.070 28.738 -0.166 0.000 1.327 283 Q HN 0.312 nan 8.270 nan 0.000 0.449 284 P HA -0.071 nan 4.420 nan 0.000 0.265 284 P C -0.987 176.320 177.300 0.012 0.000 1.193 284 P CA 0.269 63.364 63.100 -0.008 0.000 0.765 284 P CB 0.385 32.084 31.700 -0.002 0.000 0.823 285 A N 3.585 126.444 122.820 0.064 0.000 2.531 285 A HA 0.167 4.487 4.320 0.000 0.000 0.236 285 A C 0.098 177.745 177.584 0.105 0.000 1.062 285 A CA -0.051 52.066 52.037 0.134 0.000 0.760 285 A CB -0.197 18.933 19.000 0.217 0.000 0.995 285 A HN 0.397 nan 8.150 nan 0.000 0.501 286 V N 2.977 122.977 119.914 0.144 0.000 2.461 286 V HA 0.140 4.261 4.120 0.000 0.000 0.275 286 V C 0.193 176.359 176.094 0.119 0.000 1.047 286 V CA -0.373 62.011 62.300 0.140 0.000 0.955 286 V CB 0.918 32.883 31.823 0.237 0.000 0.988 286 V HN 0.944 nan 8.190 nan 0.000 0.471 287 E N 7.078 127.329 120.200 0.084 0.000 2.383 287 E HA 0.148 4.498 4.350 0.000 0.000 0.257 287 E C -1.920 174.706 176.600 0.043 0.000 1.079 287 E CA -0.851 55.585 56.400 0.060 0.000 0.934 287 E CB -0.161 29.570 29.700 0.051 0.000 0.978 287 E HN 0.523 nan 8.360 nan 0.000 0.462 288 P HA -0.076 nan 4.420 nan 0.000 0.271 288 P C -0.547 176.741 177.300 -0.019 0.000 1.228 288 P CA -0.068 63.028 63.100 -0.007 0.000 0.797 288 P CB 0.356 32.036 31.700 -0.033 0.000 0.914 289 T N 1.159 115.687 114.554 -0.043 0.000 2.782 289 T HA 0.161 4.511 4.350 0.000 0.000 0.298 289 T C -0.274 174.400 174.700 -0.043 0.000 0.944 289 T CA -0.309 61.764 62.100 -0.046 0.000 1.001 289 T CB -0.459 68.370 68.868 -0.066 0.000 0.932 289 T HN 0.214 nan 8.240 nan 0.000 0.524 290 D N 3.243 123.631 120.400 -0.021 0.000 2.365 290 D HA 0.506 5.146 4.640 0.000 0.000 0.237 290 D C 1.030 177.324 176.300 -0.010 0.000 1.190 290 D CA 0.819 54.809 54.000 -0.016 0.000 0.867 290 D CB 0.490 41.289 40.800 -0.001 0.000 1.050 290 D HN 0.881 nan 8.370 nan 0.000 0.491 291 G N 1.078 109.860 108.800 -0.029 0.000 2.627 291 G HA2 -0.253 3.707 3.960 0.000 0.000 0.214 291 G HA3 -0.253 3.707 3.960 0.000 0.000 0.214 291 G C 1.079 175.943 174.900 -0.059 0.000 1.331 291 G CA -0.319 44.762 45.100 -0.032 0.000 0.891 291 G HN 0.553 nan 8.290 nan 0.000 0.539 292 C N -0.747 118.505 119.300 -0.078 0.000 2.522 292 C HA 0.482 4.942 4.460 0.000 0.000 0.280 292 C C 1.769 176.559 174.990 -0.333 0.000 1.303 292 C CA 1.073 60.002 59.018 -0.149 0.000 1.709 292 C CB -1.376 26.287 27.740 -0.129 0.000 2.071 292 C HN 1.045 nan 8.230 nan 0.000 0.492 293 F N 2.395 122.047 119.950 -0.496 0.000 2.572 293 F HA 0.476 5.003 4.527 0.000 0.000 0.370 293 F C -0.243 175.423 175.800 -0.223 0.000 1.103 293 F CA -0.168 57.454 58.000 -0.630 0.000 1.286 293 F CB 0.212 39.024 39.000 -0.314 0.000 1.105 293 F HN 0.176 nan 8.300 nan 0.000 0.583 294 I N 7.691 127.754 120.570 -0.846 0.000 2.499 294 I HA 0.294 4.464 4.170 0.000 0.000 0.288 294 I C -2.329 173.361 176.117 -0.712 0.000 1.048 294 I CA -2.259 58.733 61.300 -0.514 0.000 1.062 294 I CB 2.057 40.052 38.000 -0.008 0.000 1.238 294 I HN 0.424 nan 8.210 nan 0.000 0.426 295 P HA 0.055 nan 4.420 nan 0.000 0.265 295 P C -0.626 176.808 177.300 0.223 0.000 1.222 295 P CA 0.166 63.227 63.100 -0.065 0.000 0.767 295 P CB 0.581 32.343 31.700 0.104 0.000 0.801 296 D N 2.583 123.221 120.400 0.396 0.000 2.469 296 D HA -0.071 4.569 4.640 0.000 0.000 0.215 296 D C 1.170 177.772 176.300 0.503 0.000 1.154 296 D CA -0.002 54.339 54.000 0.567 0.000 0.832 296 D CB -0.146 41.041 40.800 0.646 0.000 1.008 296 D HN 0.291 nan 8.370 nan 0.000 0.506 297 E N 1.850 122.295 120.200 0.408 0.000 2.130 297 E HA -0.249 4.101 4.350 0.000 0.000 0.196 297 E C 1.456 178.146 176.600 0.151 0.000 0.998 297 E CA 1.799 58.400 56.400 0.335 0.000 0.806 297 E CB -0.819 29.059 29.700 0.297 0.000 0.738 297 E HN 0.296 nan 8.360 nan 0.000 0.459 298 S N -0.406 115.285 115.700 -0.015 0.000 2.561 298 S HA 0.020 4.490 4.470 0.000 0.000 0.225 298 S C 1.048 175.394 174.600 -0.425 0.000 0.977 298 S CA -0.042 58.022 58.200 -0.226 0.000 0.926 298 S CB -0.536 62.404 63.200 -0.434 0.000 0.769 298 S HN 0.182 nan 8.310 nan 0.000 0.533 299 F N 1.906 121.797 119.950 -0.098 0.000 2.668 299 F HA 0.421 4.948 4.527 0.000 0.000 0.297 299 F C 0.734 176.156 175.800 -0.631 0.000 1.124 299 F CA -0.536 57.233 58.000 -0.384 0.000 1.353 299 F CB 0.008 38.728 39.000 -0.466 0.000 0.992 299 F HN 0.265 nan 8.300 nan 0.000 0.524 300 H N -0.770 118.304 119.070 0.006 0.000 3.018 300 H HA 0.182 4.738 4.556 0.000 0.000 0.334 300 H C -0.904 174.309 175.328 -0.191 0.000 0.983 300 H CA -1.002 54.896 56.048 -0.251 0.000 1.363 300 H CB 1.666 30.890 29.762 -0.896 0.000 1.668 300 H HN -0.001 nan 8.280 nan 0.000 0.513 301 C N 4.030 123.075 119.300 -0.424 0.000 2.464 301 C HA 0.151 4.611 4.460 0.000 0.000 0.370 301 C C 1.216 175.808 174.990 -0.664 0.000 1.267 301 C CA -0.084 58.279 59.018 -1.092 0.000 1.781 301 C CB -0.509 26.179 27.740 -1.753 0.000 2.431 301 C HN 0.743 nan 8.230 nan 0.000 0.556 302 Q N 2.729 122.223 119.800 -0.509 0.000 2.217 302 Q HA 0.106 4.446 4.340 0.000 0.000 0.217 302 Q C 0.301 176.118 176.000 -0.304 0.000 0.844 302 Q CA 0.090 55.719 55.803 -0.291 0.000 0.957 302 Q CB 0.305 28.990 28.738 -0.089 0.000 1.127 302 Q HN 1.028 nan 8.270 nan 0.000 0.503 303 H N -0.812 118.040 119.070 -0.364 0.000 2.544 303 H HA 0.415 4.971 4.556 0.000 0.000 0.365 303 H C -2.437 172.692 175.328 -0.331 0.000 1.268 303 H CA -2.190 53.608 56.048 -0.415 0.000 1.400 303 H CB -0.783 28.597 29.762 -0.637 0.000 1.538 303 H HN -0.269 nan 8.280 nan 0.000 0.597 304 P HA 0.122 nan 4.420 nan 0.000 0.267 304 P C -2.540 174.832 177.300 0.120 0.000 1.205 304 P CA -0.931 62.180 63.100 0.017 0.000 0.765 304 P CB 0.030 31.779 31.700 0.081 0.000 0.828 305 P HA -0.033 nan 4.420 nan 0.000 0.264 305 P C -0.241 176.995 177.300 -0.106 0.000 1.193 305 P CA 0.110 63.121 63.100 -0.147 0.000 0.763 305 P CB 0.159 31.747 31.700 -0.187 0.000 0.810 306 C N 4.948 124.099 119.300 -0.248 0.000 2.676 306 C HA 0.275 4.735 4.460 0.000 0.000 0.416 306 C C 1.099 175.741 174.990 -0.580 0.000 1.299 306 C CA 0.052 58.733 59.018 -0.562 0.000 2.048 306 C CB -0.861 26.137 27.740 -1.238 0.000 2.713 306 C HN 0.552 nan 8.230 nan 0.000 0.624 307 R N 2.222 122.546 120.500 -0.294 0.000 2.725 307 R HA 0.786 5.126 4.340 0.000 0.000 0.277 307 R C -0.911 175.507 176.300 0.197 0.000 0.987 307 R CA -0.500 55.606 56.100 0.009 0.000 0.901 307 R CB 1.746 32.067 30.300 0.035 0.000 1.207 307 R HN 0.886 nan 8.270 nan 0.000 0.463 308 M N -1.296 118.489 119.600 0.308 0.000 2.520 308 M HA 0.486 4.966 4.480 0.000 0.000 0.283 308 M C -0.991 175.409 176.300 0.167 0.000 1.237 308 M CA -0.891 54.551 55.300 0.238 0.000 0.885 308 M CB 2.230 35.002 32.600 0.287 0.000 1.727 308 M HN 0.234 nan 8.290 nan 0.000 0.468 309 S N 1.583 117.348 115.700 0.110 0.000 2.537 309 S HA 0.206 4.676 4.470 0.000 0.000 0.286 309 S C 1.342 175.981 174.600 0.066 0.000 1.299 309 S CA -0.490 57.760 58.200 0.083 0.000 1.067 309 S CB 0.044 63.280 63.200 0.061 0.000 0.864 309 S HN 0.688 nan 8.310 nan 0.000 0.494 310 I N 2.244 122.843 120.570 0.048 0.000 2.399 310 I HA -0.294 3.876 4.170 0.000 0.000 0.254 310 I C 2.413 178.538 176.117 0.013 0.000 1.146 310 I CA 1.400 62.705 61.300 0.008 0.000 1.412 310 I CB -0.535 37.467 38.000 0.003 0.000 1.076 310 I HN 0.756 nan 8.210 nan 0.000 0.432 311 A N 0.223 123.062 122.820 0.031 0.000 2.067 311 A HA -0.132 4.188 4.320 0.000 0.000 0.219 311 A C 2.112 179.717 177.584 0.035 0.000 1.158 311 A CA 1.218 53.275 52.037 0.033 0.000 0.661 311 A CB -0.258 18.763 19.000 0.035 0.000 0.801 311 A HN 0.328 nan 8.150 nan 0.000 0.452 312 E N -0.795 119.430 120.200 0.042 0.000 2.435 312 E HA 0.035 4.386 4.350 0.000 0.000 0.195 312 E C 0.253 176.886 176.600 0.055 0.000 1.029 312 E CA -0.172 56.259 56.400 0.051 0.000 0.865 312 E CB -0.314 29.426 29.700 0.068 0.000 0.833 312 E HN 0.497 nan 8.360 nan 0.000 0.510 313 L N 2.785 124.027 121.223 0.032 0.000 2.534 313 L HA 0.005 4.345 4.340 0.000 0.000 0.271 313 L C 0.018 176.907 176.870 0.032 0.000 1.178 313 L CA 0.066 54.914 54.840 0.012 0.000 0.907 313 L CB 0.199 42.198 42.059 -0.100 0.000 1.164 313 L HN -0.181 nan 8.230 nan 0.000 0.482 314 D N 6.517 126.955 120.400 0.063 0.000 2.472 314 D HA 0.055 4.695 4.640 0.000 0.000 0.237 314 D C -1.577 174.756 176.300 0.055 0.000 1.141 314 D CA -0.674 53.363 54.000 0.063 0.000 0.875 314 D CB 1.029 41.881 40.800 0.085 0.000 1.192 314 D HN 0.472 nan 8.370 nan 0.000 0.450 315 P HA -0.030 nan 4.420 nan 0.000 0.236 315 P C -0.076 177.245 177.300 0.034 0.000 1.177 315 P CA 0.167 63.287 63.100 0.033 0.000 0.773 315 P CB 0.313 32.037 31.700 0.040 0.000 0.878 316 S N 0.815 116.559 115.700 0.073 0.000 2.416 316 S HA 0.484 4.954 4.470 0.000 0.000 0.287 316 S C 0.213 174.878 174.600 0.109 0.000 1.139 316 S CA -0.673 57.582 58.200 0.092 0.000 1.058 316 S CB -1.090 62.190 63.200 0.134 0.000 0.967 316 S HN 0.085 nan 8.310 nan 0.000 0.495 317 I N 1.510 122.125 120.570 0.075 0.000 3.264 317 I HA 0.981 5.151 4.170 0.000 0.000 0.315 317 I C -0.885 175.270 176.117 0.064 0.000 1.154 317 I CA -1.544 59.810 61.300 0.091 0.000 0.962 317 I CB 1.967 40.007 38.000 0.066 0.000 1.265 317 I HN 0.562 nan 8.210 nan 0.000 0.463 318 A N 2.261 125.125 122.820 0.073 0.000 2.381 318 A HA 0.702 5.022 4.320 0.000 0.000 0.299 318 A C -1.193 176.402 177.584 0.019 0.000 1.049 318 A CA -0.674 51.383 52.037 0.034 0.000 0.715 318 A CB 1.649 20.665 19.000 0.026 0.000 1.222 318 A HN 0.860 nan 8.150 nan 0.000 0.428 319 V N 2.507 122.398 119.914 -0.038 0.000 2.481 319 V HA 0.832 4.952 4.120 0.000 0.000 0.286 319 V C 0.506 176.454 176.094 -0.243 0.000 1.042 319 V CA 0.525 62.735 62.300 -0.150 0.000 0.928 319 V CB 1.457 33.192 31.823 -0.148 0.000 0.986 319 V HN 1.312 nan 8.190 nan 0.000 0.462 320 G N 5.038 113.608 108.800 -0.382 0.000 2.453 320 G HA2 0.745 4.705 3.960 0.000 0.000 0.323 320 G HA3 0.745 4.705 3.960 0.000 0.000 0.323 320 G C -1.659 172.842 174.900 -0.665 0.000 1.198 320 G CA -0.512 44.396 45.100 -0.319 0.000 0.959 320 G HN 0.587 nan 8.290 nan 0.000 0.482 321 F N -0.140 119.782 119.950 -0.047 0.000 2.591 321 F HA 0.534 5.061 4.527 0.000 0.000 0.309 321 F C -0.883 174.907 175.800 -0.016 0.000 1.098 321 F CA -0.911 57.043 58.000 -0.077 0.000 0.937 321 F CB 2.697 41.459 39.000 -0.397 0.000 1.250 321 F HN 0.440 nan 8.300 nan 0.000 0.447 322 F N 2.947 122.949 119.950 0.086 0.000 2.426 322 F HA 0.636 5.163 4.527 0.000 0.000 0.348 322 F C -0.994 174.843 175.800 0.061 0.000 1.124 322 F CA -1.178 56.837 58.000 0.025 0.000 1.008 322 F CB 0.852 39.852 39.000 0.001 0.000 1.139 322 F HN 0.434 nan 8.300 nan 0.000 0.452 323 C N 7.609 126.570 119.300 -0.565 0.000 2.362 323 C HA 0.297 4.758 4.460 0.000 0.000 0.309 323 C C 1.403 176.043 174.990 -0.583 0.000 1.110 323 C CA -0.964 57.820 59.018 -0.390 0.000 1.485 323 C CB 0.316 28.055 27.740 -0.003 0.000 1.949 323 C HN 1.083 nan 8.230 nan 0.000 0.419 324 K N 1.955 121.917 120.400 -0.731 0.000 2.057 324 K HA -0.067 4.253 4.320 0.000 0.000 0.206 324 K C 1.084 177.627 176.600 -0.095 0.000 1.050 324 K CA 1.487 57.476 56.287 -0.497 0.000 0.935 324 K CB 0.225 32.625 32.500 -0.167 0.000 0.715 324 K HN 0.809 nan 8.250 nan 0.000 0.439 325 T N -3.221 111.219 114.554 -0.190 0.000 2.926 325 T HA 0.174 4.524 4.350 0.000 0.000 0.289 325 T C 0.752 174.886 174.700 -0.943 0.000 1.054 325 T CA -0.844 61.039 62.100 -0.361 0.000 1.015 325 T CB 1.631 70.366 68.868 -0.221 0.000 1.167 325 T HN 0.203 nan 8.240 nan 0.000 0.526 326 E N -0.037 119.308 120.200 -1.424 0.000 2.153 326 E HA -0.181 4.169 4.350 0.000 0.000 0.194 326 E C 1.012 177.221 176.600 -0.652 0.000 0.988 326 E CA 1.355 56.765 56.400 -1.651 0.000 0.811 326 E CB -0.125 28.834 29.700 -1.235 0.000 0.746 326 E HN 0.645 nan 8.360 nan 0.000 0.466 327 D N 0.783 120.935 120.400 -0.414 0.000 2.144 327 D HA -0.147 4.493 4.640 0.000 0.000 0.200 327 D C 1.397 177.604 176.300 -0.154 0.000 0.978 327 D CA 0.974 54.843 54.000 -0.219 0.000 0.833 327 D CB -0.227 40.483 40.800 -0.150 0.000 0.961 327 D HN 0.251 nan 8.370 nan 0.000 0.470 328 D N -0.280 120.027 120.400 -0.155 0.000 2.117 328 D HA -0.150 4.490 4.640 0.000 0.000 0.197 328 D C 1.873 178.186 176.300 0.022 0.000 0.987 328 D CA 0.433 54.400 54.000 -0.055 0.000 0.829 328 D CB -0.357 40.401 40.800 -0.070 0.000 0.961 328 D HN 0.194 nan 8.370 nan 0.000 0.460 329 F N 2.395 122.236 119.950 -0.182 0.000 2.134 329 F HA -0.144 4.383 4.527 0.000 0.000 0.299 329 F C 1.867 177.692 175.800 0.041 0.000 1.097 329 F CA 1.120 59.093 58.000 -0.045 0.000 1.264 329 F CB -0.302 38.649 39.000 -0.082 0.000 1.001 329 F HN -0.160 nan 8.300 nan 0.000 0.479 330 N N 0.604 119.177 118.700 -0.213 0.000 2.120 330 N HA -0.202 4.539 4.740 0.000 0.000 0.188 330 N C 1.627 177.018 175.510 -0.199 0.000 1.024 330 N CA 1.654 54.544 53.050 -0.266 0.000 0.852 330 N CB -0.850 37.538 38.487 -0.165 0.000 1.003 330 N HN 0.443 nan 8.380 nan 0.000 0.424 331 D N -0.225 120.111 120.400 -0.107 0.000 2.123 331 D HA -0.181 4.459 4.640 0.000 0.000 0.196 331 D C 1.883 178.150 176.300 -0.056 0.000 0.992 331 D CA 0.994 54.956 54.000 -0.063 0.000 0.833 331 D CB -0.152 40.642 40.800 -0.010 0.000 0.954 331 D HN 0.343 nan 8.370 nan 0.000 0.455 332 W N 0.470 121.648 121.300 -0.202 0.000 2.358 332 W HA -0.214 4.446 4.660 0.000 0.000 0.303 332 W C 2.280 178.629 176.519 -0.283 0.000 1.208 332 W CA 1.408 58.621 57.345 -0.219 0.000 1.274 332 W CB -0.606 28.737 29.460 -0.195 0.000 1.138 332 W HN 0.084 nan 8.180 nan 0.000 0.515 333 C N 0.313 119.403 119.300 -0.349 0.000 2.413 333 C HA -0.237 4.223 4.460 0.000 0.000 0.276 333 C C 2.601 177.330 174.990 -0.436 0.000 1.248 333 C CA 1.648 60.361 59.018 -0.508 0.000 1.742 333 C CB -1.347 26.120 27.740 -0.454 0.000 2.017 333 C HN 0.467 nan 8.230 nan 0.000 0.481 334 Q N -0.046 119.566 119.800 -0.313 0.000 2.084 334 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 334 Q C 2.253 178.096 176.000 -0.262 0.000 0.978 334 Q CA 1.571 57.233 55.803 -0.236 0.000 0.844 334 Q CB -0.213 28.429 28.738 -0.160 0.000 0.898 334 Q HN 0.707 nan 8.270 nan 0.000 0.426 335 Q N -0.380 119.236 119.800 -0.306 0.000 2.167 335 Q HA -0.122 4.219 4.340 0.000 0.000 0.202 335 Q C 2.092 177.853 176.000 -0.399 0.000 0.970 335 Q CA 1.174 56.800 55.803 -0.294 0.000 0.855 335 Q CB 0.147 28.740 28.738 -0.241 0.000 0.911 335 Q HN 0.186 nan 8.270 nan 0.000 0.438 336 V N 0.814 120.357 119.914 -0.619 0.000 2.427 336 V HA -0.255 3.865 4.120 0.000 0.000 0.248 336 V C 1.892 177.746 176.094 -0.400 0.000 1.051 336 V CA 1.713 63.650 62.300 -0.605 0.000 1.048 336 V CB -0.328 30.978 31.823 -0.861 0.000 0.666 336 V HN 0.287 nan 8.190 nan 0.000 0.456 337 K N 0.431 120.630 120.400 -0.334 0.000 2.026 337 K HA -0.220 4.100 4.320 0.000 0.000 0.208 337 K C 2.217 178.694 176.600 -0.204 0.000 1.048 337 K CA 1.673 57.819 56.287 -0.235 0.000 0.929 337 K CB -0.257 32.128 32.500 -0.192 0.000 0.713 337 K HN 0.367 nan 8.250 nan 0.000 0.439 338 K N 1.424 121.705 120.400 -0.200 0.000 2.281 338 K HA -0.119 4.201 4.320 0.000 0.000 0.203 338 K C 1.787 178.264 176.600 -0.204 0.000 1.046 338 K CA 0.945 57.130 56.287 -0.171 0.000 0.938 338 K CB -0.018 32.397 32.500 -0.141 0.000 0.737 338 K HN 0.100 nan 8.250 nan 0.000 0.458 339 L N 0.661 121.733 121.223 -0.252 0.000 2.291 339 L HA -0.045 4.295 4.340 0.000 0.000 0.214 339 L C 1.408 178.132 176.870 -0.243 0.000 1.120 339 L CA 0.609 55.278 54.840 -0.285 0.000 0.799 339 L CB -0.045 41.824 42.059 -0.317 0.000 0.925 339 L HN 0.138 nan 8.230 nan 0.000 0.446 340 S N 0.472 116.045 115.700 -0.212 0.000 2.803 340 S HA 0.112 4.582 4.470 0.000 0.000 0.226 340 S C 0.325 174.843 174.600 -0.138 0.000 0.962 340 S CA 0.278 58.376 58.200 -0.171 0.000 0.968 340 S CB -0.588 62.520 63.200 -0.153 0.000 0.786 340 S HN 0.250 nan 8.310 nan 0.000 0.527 341 L N -2.872 118.265 121.223 -0.145 0.000 2.161 341 L HA 0.831 5.171 4.340 0.000 0.000 0.248 341 L C -0.340 176.458 176.870 -0.119 0.000 1.088 341 L CA -1.491 53.279 54.840 -0.116 0.000 0.987 341 L CB -0.028 41.971 42.059 -0.100 0.000 1.563 341 L HN -0.044 nan 8.230 nan 0.000 0.472 342 L N -1.508 119.661 121.223 -0.091 0.000 0.596 342 L HA -0.159 4.181 4.340 0.000 0.000 0.356 342 L C 1.418 178.246 176.870 -0.070 0.000 0.994 342 L CA 0.873 55.667 54.840 -0.077 0.000 1.223 342 L CB -1.117 40.887 42.059 -0.093 0.000 0.044 342 L HN 1.084 nan 8.230 nan 0.000 0.093 343 G N -0.287 108.482 108.800 -0.051 0.000 2.529 343 G HA2 0.238 4.198 3.960 0.000 0.000 0.219 343 G HA3 0.238 4.198 3.960 0.000 0.000 0.219 343 G C 0.575 175.439 174.900 -0.059 0.000 1.177 343 G CA 1.179 46.252 45.100 -0.045 0.000 0.773 343 G HN 1.416 nan 8.290 nan 0.000 0.573 344 G N -1.493 107.268 108.800 -0.064 0.000 2.761 344 G HA2 0.659 4.619 3.960 0.000 0.000 0.296 344 G HA3 0.659 4.619 3.960 0.000 0.000 0.296 344 G C -0.361 174.487 174.900 -0.087 0.000 1.416 344 G CA 0.120 45.174 45.100 -0.077 0.000 1.105 344 G HN 0.843 nan 8.290 nan 0.000 0.565 345 A N 2.367 125.111 122.820 -0.126 0.000 2.624 345 A HA 0.404 4.724 4.320 0.000 0.000 0.231 345 A C 1.284 178.795 177.584 -0.120 0.000 1.034 345 A CA 0.376 52.336 52.037 -0.127 0.000 0.754 345 A CB -0.017 18.875 19.000 -0.179 0.000 0.953 345 A HN 1.983 nan 8.150 nan 0.000 0.509 346 L N 1.857 123.013 121.223 -0.113 0.000 3.721 346 L HA -0.096 4.244 4.340 0.000 0.000 0.625 346 L C -2.011 174.814 176.870 -0.076 0.000 1.186 346 L CA 0.616 55.389 54.840 -0.111 0.000 0.961 346 L CB -1.669 40.303 42.059 -0.145 0.000 1.418 346 L HN 0.717 nan 8.230 nan 0.000 0.838 347 P HA 0.085 nan 4.420 nan 0.000 0.271 347 P C 0.897 178.195 177.300 -0.003 0.000 1.218 347 P CA -0.285 62.721 63.100 -0.157 0.000 0.780 347 P CB 0.570 32.134 31.700 -0.227 0.000 0.901 348 M N 0.798 120.369 119.600 -0.049 0.000 2.414 348 M HA 0.267 4.747 4.480 0.000 0.000 0.251 348 M C -0.093 176.320 176.300 0.188 0.000 1.116 348 M CA 0.493 55.873 55.300 0.133 0.000 1.056 348 M CB -0.226 32.416 32.600 0.070 0.000 1.388 348 M HN 0.182 nan 8.290 nan 0.000 0.487 349 F N 0.090 120.097 119.950 0.094 0.000 2.645 349 F HA 0.747 5.274 4.527 0.000 0.000 0.310 349 F C -1.080 174.760 175.800 0.067 0.000 1.102 349 F CA -1.350 56.706 58.000 0.094 0.000 0.952 349 F CB 0.967 40.049 39.000 0.137 0.000 1.326 349 F HN 0.001 nan 8.300 nan 0.000 0.456 350 E N 2.025 122.372 120.200 0.246 0.000 2.221 350 E HA 0.589 4.939 4.350 0.000 0.000 0.268 350 E C -1.906 174.830 176.600 0.226 0.000 0.933 350 E CA -0.986 55.493 56.400 0.131 0.000 0.809 350 E CB 2.934 32.677 29.700 0.072 0.000 1.190 350 E HN 0.733 nan 8.360 nan 0.000 0.406 351 L N 2.008 123.309 121.223 0.129 0.000 2.296 351 L HA 0.401 4.742 4.340 0.000 0.000 0.286 351 L C -0.826 176.096 176.870 0.086 0.000 1.023 351 L CA -0.748 54.176 54.840 0.139 0.000 0.812 351 L CB 1.468 43.553 42.059 0.043 0.000 1.223 351 L HN 0.521 nan 8.230 nan 0.000 0.421 352 V N 1.568 121.548 119.914 0.111 0.000 2.925 352 V HA 0.615 4.735 4.120 0.000 0.000 0.311 352 V C 0.543 176.690 176.094 0.089 0.000 1.104 352 V CA -0.620 61.728 62.300 0.080 0.000 0.954 352 V CB 1.748 33.617 31.823 0.076 0.000 1.022 352 V HN 0.767 nan 8.190 nan 0.000 0.427 353 E N 3.028 123.268 120.200 0.067 0.000 2.051 353 E HA -0.061 4.290 4.350 0.000 0.000 0.192 353 E C 0.686 177.330 176.600 0.072 0.000 0.991 353 E CA 2.237 58.680 56.400 0.072 0.000 0.799 353 E CB 0.050 29.782 29.700 0.052 0.000 0.748 353 E HN 0.947 nan 8.360 nan 0.000 0.449 354 Q N -1.333 118.504 119.800 0.060 0.000 2.501 354 Q HA 0.522 4.862 4.340 0.000 0.000 0.288 354 Q C -1.303 174.729 176.000 0.053 0.000 1.051 354 Q CA -1.088 54.748 55.803 0.054 0.000 0.788 354 Q CB 1.291 30.057 28.738 0.047 0.000 1.469 354 Q HN -0.014 nan 8.270 nan 0.000 0.416 355 Q N 1.082 120.910 119.800 0.048 0.000 2.337 355 Q HA 0.418 4.758 4.340 0.000 0.000 0.270 355 Q C -2.436 173.590 176.000 0.043 0.000 1.043 355 Q CA -2.163 53.668 55.803 0.047 0.000 0.794 355 Q CB 1.902 30.669 28.738 0.048 0.000 1.281 355 Q HN 0.490 nan 8.270 nan 0.000 0.446 356 P HA 0.023 nan 4.420 nan 0.000 0.262 356 P C -1.129 176.219 177.300 0.079 0.000 1.455 356 P CA 0.109 63.271 63.100 0.102 0.000 1.217 356 P CB -0.223 31.537 31.700 0.100 0.000 1.625 357 S N 2.684 118.366 115.700 -0.029 0.000 2.921 357 S HA 0.265 4.735 4.470 0.000 0.000 0.244 357 S C 0.021 174.372 174.600 -0.415 0.000 1.291 357 S CA -0.669 57.444 58.200 -0.144 0.000 1.010 357 S CB -0.311 62.808 63.200 -0.136 0.000 1.255 357 S HN 0.437 nan 8.310 nan 0.000 0.492 358 H N 2.382 121.460 119.070 0.014 0.000 2.514 358 H HA 0.389 4.946 4.556 0.000 0.000 0.226 358 H C -0.656 174.678 175.328 0.010 0.000 1.421 358 H CA -0.621 55.433 56.048 0.010 0.000 1.394 358 H CB 0.605 30.372 29.762 0.009 0.000 1.701 358 H HN 0.606 nan 8.280 nan 0.000 0.515 359 L N 0.965 122.222 121.223 0.057 0.000 1.626 359 L HA 0.015 4.355 4.340 0.000 0.000 0.563 359 L C -1.145 175.743 176.870 0.030 0.000 0.999 359 L CA 0.615 55.479 54.840 0.040 0.000 1.208 359 L CB -0.869 41.220 42.059 0.049 0.000 2.034 359 L HN 0.703 nan 8.230 nan 0.000 1.071 360 A N 2.241 125.070 122.820 0.015 0.000 5.139 360 A HA 0.968 5.288 4.320 0.000 0.000 0.164 360 A C -0.589 177.001 177.584 0.010 0.000 0.803 360 A CA 0.256 52.302 52.037 0.016 0.000 1.038 360 A CB 1.065 20.074 19.000 0.014 0.000 2.123 360 A HN 1.111 nan 8.150 nan 0.000 0.998 361 C N -0.689 118.616 119.300 0.008 0.000 3.316 361 C HA 0.754 5.214 4.460 0.000 0.000 0.360 361 C C -2.304 172.685 174.990 -0.002 0.000 1.560 361 C CA -0.510 58.510 59.018 0.003 0.000 1.229 361 C CB 1.249 28.994 27.740 0.007 0.000 1.823 361 C HN 0.818 nan 8.230 nan 0.000 0.440 362 P HA 0.210 nan 4.420 nan 0.000 0.270 362 P C -1.385 175.907 177.300 -0.013 0.000 1.223 362 P CA 0.256 63.348 63.100 -0.013 0.000 0.785 362 P CB 0.241 31.924 31.700 -0.028 0.000 0.923 363 D N 0.287 120.680 120.400 -0.011 0.000 2.336 363 D HA 0.303 4.944 4.640 0.000 0.000 0.249 363 D C -0.140 176.161 176.300 0.003 0.000 1.213 363 D CA -0.549 53.446 54.000 -0.008 0.000 0.870 363 D CB 0.070 40.864 40.800 -0.010 0.000 1.076 363 D HN 0.187 nan 8.370 nan 0.000 0.483 364 V N -0.020 119.898 119.914 0.006 0.000 2.653 364 V HA 0.480 4.600 4.120 0.000 0.000 0.298 364 V C -0.678 175.431 176.094 0.025 0.000 1.097 364 V CA -0.886 61.425 62.300 0.018 0.000 0.908 364 V CB 0.992 32.829 31.823 0.024 0.000 1.024 364 V HN 0.483 nan 8.190 nan 0.000 0.435 365 L N 3.637 124.878 121.223 0.029 0.000 2.319 365 L HA 0.711 5.051 4.340 0.000 0.000 0.267 365 L C -0.460 176.437 176.870 0.046 0.000 1.011 365 L CA -0.630 54.233 54.840 0.038 0.000 0.818 365 L CB 2.487 44.565 42.059 0.033 0.000 1.316 365 L HN 0.762 nan 8.230 nan 0.000 0.432 366 N N 2.037 120.771 118.700 0.057 0.000 2.258 366 N HA 0.743 5.483 4.740 0.000 0.000 0.299 366 N C -1.501 174.057 175.510 0.080 0.000 1.047 366 N CA -0.632 52.457 53.050 0.066 0.000 0.814 366 N CB 2.377 40.908 38.487 0.074 0.000 1.413 366 N HN 0.446 nan 8.380 nan 0.000 0.478 367 L N -1.076 120.197 121.223 0.083 0.000 2.493 367 L HA 0.791 5.131 4.340 0.000 0.000 0.265 367 L C -0.820 176.102 176.870 0.086 0.000 0.954 367 L CA -0.674 54.232 54.840 0.111 0.000 0.844 367 L CB 2.058 44.181 42.059 0.107 0.000 1.302 367 L HN 0.539 nan 8.230 nan 0.000 0.405 368 S N 2.711 118.461 115.700 0.084 0.000 3.895 368 S HA -0.053 4.417 4.470 0.000 0.000 0.301 368 S C -0.510 174.141 174.600 0.084 0.000 1.137 368 S CA 0.522 58.783 58.200 0.102 0.000 0.830 368 S CB -1.670 61.649 63.200 0.199 0.000 0.892 368 S HN 0.874 nan 8.310 nan 0.000 0.562 369 L N -0.243 121.013 121.223 0.054 0.000 2.322 369 L HA 0.901 5.241 4.340 0.000 0.000 0.281 369 L C 0.237 177.118 176.870 0.020 0.000 1.014 369 L CA -0.940 53.925 54.840 0.042 0.000 0.815 369 L CB 1.114 43.200 42.059 0.045 0.000 1.247 369 L HN 0.178 nan 8.230 nan 0.000 0.421 370 D N 2.059 122.465 120.400 0.011 0.000 2.440 370 D HA 0.360 5.000 4.640 0.000 0.000 0.269 370 D C -0.176 176.128 176.300 0.006 0.000 1.249 370 D CA -0.558 53.443 54.000 0.000 0.000 1.055 370 D CB 0.679 41.473 40.800 -0.009 0.000 1.104 370 D HN 0.664 nan 8.370 nan 0.000 0.561 371 S N -1.199 114.502 115.700 0.002 0.000 2.499 371 S HA 0.424 4.894 4.470 0.000 0.000 0.279 371 S C -0.061 174.542 174.600 0.005 0.000 1.219 371 S CA -0.886 57.316 58.200 0.005 0.000 1.062 371 S CB 0.902 64.104 63.200 0.003 0.000 0.978 371 S HN 0.613 nan 8.310 nan 0.000 0.489 372 S N 1.250 116.955 115.700 0.008 0.000 2.514 372 S HA 0.331 4.801 4.470 0.000 0.000 0.179 372 S C -0.662 173.946 174.600 0.014 0.000 1.409 372 S CA -0.801 57.405 58.200 0.010 0.000 1.138 372 S CB -0.312 62.893 63.200 0.009 0.000 1.217 372 S HN 0.614 nan 8.310 nan 0.000 0.493 373 D N 0.000 120.410 120.400 0.017 0.000 6.856 373 D HA 0.000 4.640 4.640 0.000 0.000 0.175 373 D CA 0.000 54.014 54.000 0.023 0.000 0.868 373 D CB 0.000 40.818 40.800 0.029 0.000 0.688 373 D HN 0.000 nan 8.370 nan 0.000 0.683