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_B 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 0.000 174.311 174.700 -0.649 0.000 1.109 10 T CA 0.000 61.753 62.100 -0.579 0.000 1.349 10 T CB 0.000 68.641 68.868 -0.378 0.000 0.612 11 L N 1.968 123.092 121.223 -0.165 0.000 2.131 11 L HA 0.364 4.704 4.340 -0.000 0.000 0.210 11 L C 2.612 179.482 176.870 -0.001 0.000 1.092 11 L CA 1.910 56.726 54.840 -0.040 0.000 0.759 11 L CB -0.728 41.436 42.059 0.175 0.000 0.903 11 L HN 0.356 nan 8.230 nan 0.000 0.435 12 R N -0.531 119.972 120.500 0.005 0.000 2.091 12 R HA -0.208 4.132 4.340 -0.000 0.000 0.238 12 R C 1.580 177.998 176.300 0.197 0.000 1.136 12 R CA 2.172 58.354 56.100 0.137 0.000 0.959 12 R CB -0.317 30.102 30.300 0.199 0.000 0.856 12 R HN 0.559 nan 8.270 nan 0.000 0.437 13 F N -1.518 118.497 119.950 0.110 0.000 2.647 13 F HA 0.552 5.079 4.527 -0.000 0.000 0.300 13 F C 0.100 175.898 175.800 -0.004 0.000 1.106 13 F CA -0.947 57.094 58.000 0.068 0.000 1.313 13 F CB -0.149 38.880 39.000 0.047 0.000 1.007 13 F HN -0.128 nan 8.300 nan 0.000 0.536 14 A N 0.842 123.518 122.820 -0.241 0.000 2.366 14 A HA 0.274 4.594 4.320 -0.000 0.000 0.249 14 A C 0.252 177.528 177.584 -0.512 0.000 1.084 14 A CA -0.436 51.337 52.037 -0.440 0.000 0.794 14 A CB 0.192 18.775 19.000 -0.694 0.000 1.034 14 A HN 0.528 nan 8.150 nan 0.000 0.491 15 E N -0.164 119.771 120.200 -0.442 0.000 2.289 15 E HA 0.428 4.778 4.350 -0.000 0.000 0.278 15 E C -1.512 174.746 176.600 -0.571 0.000 1.032 15 E CA 0.274 56.482 56.400 -0.320 0.000 0.854 15 E CB 0.688 30.310 29.700 -0.131 0.000 1.046 15 E HN 0.451 nan 8.360 nan 0.000 0.409 16 F N 1.445 121.370 119.950 -0.042 0.000 2.532 16 F HA 0.228 4.755 4.527 0.000 0.000 0.321 16 F C 1.040 176.824 175.800 -0.027 0.000 1.089 16 F CA -0.435 57.532 58.000 -0.056 0.000 0.926 16 F CB 1.557 40.508 39.000 -0.081 0.000 1.168 16 F HN 0.515 nan 8.300 nan 0.000 0.459 17 E N -0.281 120.009 120.200 0.150 0.000 3.208 17 E HA 0.279 4.629 4.350 -0.000 0.000 0.217 17 E C -0.340 176.278 176.600 0.030 0.000 1.211 17 E CA -0.155 56.291 56.400 0.077 0.000 1.104 17 E CB 0.582 30.323 29.700 0.069 0.000 2.792 17 E HN 0.430 nan 8.360 nan 0.000 0.552 18 D N -1.054 119.364 120.400 0.030 0.000 2.519 18 D HA 0.203 4.843 4.640 -0.000 0.000 0.114 18 D C -0.979 175.352 176.300 0.053 0.000 1.463 18 D CA -0.376 53.616 54.000 -0.013 0.000 1.454 18 D CB 0.074 40.795 40.800 -0.131 0.000 2.156 18 D HN 0.106 nan 8.370 nan 0.000 0.210 19 F N 1.717 121.627 119.950 -0.066 0.000 2.379 19 F HA 0.439 4.966 4.527 -0.000 0.000 0.332 19 F C -1.780 173.972 175.800 -0.080 0.000 1.096 19 F CA -1.595 56.370 58.000 -0.058 0.000 1.105 19 F CB 1.430 40.398 39.000 -0.053 0.000 1.189 19 F HN -0.041 nan 8.300 nan 0.000 0.515 20 P HA 0.073 nan 4.420 nan 0.000 0.320 20 P C -1.242 175.968 177.300 -0.150 0.000 1.421 20 P CA 0.051 62.936 63.100 -0.359 0.000 0.868 20 P CB 0.256 31.708 31.700 -0.414 0.000 2.140 21 E N -0.090 120.031 120.200 -0.131 0.000 2.001 21 E HA 0.327 4.677 4.350 -0.000 0.000 0.279 21 E C -0.142 176.477 176.600 0.031 0.000 1.045 21 E CA -0.156 56.181 56.400 -0.105 0.000 0.833 21 E CB 0.158 29.938 29.700 0.132 0.000 1.077 21 E HN 0.363 nan 8.360 nan 0.000 0.397 22 T N -1.588 112.870 114.554 -0.159 0.000 2.864 22 T HA 0.230 4.580 4.350 -0.000 0.000 0.289 22 T C 1.016 175.612 174.700 -0.174 0.000 1.082 22 T CA -0.587 61.516 62.100 0.006 0.000 1.009 22 T CB 1.442 70.354 68.868 0.074 0.000 1.234 22 T HN 0.198 nan 8.240 nan 0.000 0.526 23 S N -0.894 114.888 115.700 0.137 0.000 2.562 23 S HA 0.101 4.571 4.470 -0.000 0.000 0.221 23 S C 0.390 175.025 174.600 0.059 0.000 0.975 23 S CA -0.278 58.047 58.200 0.209 0.000 0.918 23 S CB -0.470 62.882 63.200 0.252 0.000 0.772 23 S HN 0.707 nan 8.310 nan 0.000 0.531 24 E N 3.533 123.734 120.200 0.002 0.000 2.351 24 E HA 0.212 4.562 4.350 -0.000 0.000 0.266 24 E C -2.472 174.099 176.600 -0.049 0.000 1.031 24 E CA -1.722 54.679 56.400 0.002 0.000 0.911 24 E CB 0.153 29.852 29.700 -0.002 0.000 0.986 24 E HN 0.299 nan 8.360 nan 0.000 0.446 25 P HA -0.058 nan 4.420 nan 0.000 0.265 25 P C -0.581 176.604 177.300 -0.191 0.000 1.187 25 P CA 0.119 63.144 63.100 -0.124 0.000 0.766 25 P CB 0.505 32.163 31.700 -0.069 0.000 0.820 26 V N 4.378 124.149 119.914 -0.239 0.000 2.350 26 V HA 0.243 4.363 4.120 -0.000 0.000 0.276 26 V C -0.473 175.486 176.094 -0.226 0.000 1.028 26 V CA -0.304 61.883 62.300 -0.188 0.000 0.860 26 V CB 0.446 32.212 31.823 -0.096 0.000 0.990 26 V HN 0.570 nan 8.190 nan 0.000 0.453 27 W N 5.734 126.847 121.300 -0.312 0.000 2.376 27 W HA 0.664 5.324 4.660 -0.000 0.000 0.312 27 W C -0.492 176.004 176.519 -0.038 0.000 1.060 27 W CA -0.543 56.686 57.345 -0.193 0.000 1.221 27 W CB 1.440 30.699 29.460 -0.335 0.000 1.281 27 W HN 0.278 nan 8.180 nan 0.000 0.456 28 I N 5.870 126.627 120.570 0.311 0.000 2.411 28 I HA 0.186 4.356 4.170 -0.000 0.000 0.284 28 I C 0.227 176.548 176.117 0.339 0.000 1.012 28 I CA -1.250 60.221 61.300 0.285 0.000 1.119 28 I CB 0.973 39.138 38.000 0.275 0.000 1.261 28 I HN 0.470 nan 8.210 nan 0.000 0.448 29 L N 6.963 128.412 121.223 0.377 0.000 3.879 29 L HA -0.301 4.039 4.340 -0.000 0.000 0.481 29 L C 1.280 178.369 176.870 0.365 0.000 1.232 29 L CA 0.824 55.883 54.840 0.365 0.000 0.736 29 L CB -1.789 40.437 42.059 0.278 0.000 1.511 29 L HN 1.093 nan 8.230 nan 0.000 0.830 30 G N -1.045 108.035 108.800 0.467 0.000 2.184 30 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.264 30 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.264 30 G C 0.339 175.499 174.900 0.432 0.000 0.975 30 G CA 0.368 45.760 45.100 0.485 0.000 0.642 30 G HN 0.374 nan 8.290 nan 0.000 0.536 31 R N 0.237 120.883 120.500 0.245 0.000 2.445 31 R HA 0.557 4.897 4.340 -0.000 0.000 0.308 31 R C -0.048 175.846 176.300 -0.677 0.000 0.961 31 R CA -0.780 55.199 56.100 -0.201 0.000 0.862 31 R CB 1.589 31.736 30.300 -0.256 0.000 1.144 31 R HN 0.352 nan 8.270 nan 0.000 0.447 32 K N 2.773 122.521 120.400 -1.087 0.000 2.185 32 K HA 0.391 4.711 4.320 -0.000 0.000 0.269 32 K C -1.188 174.787 176.600 -1.041 0.000 0.987 32 K CA -0.370 55.069 56.287 -1.414 0.000 0.865 32 K CB 0.800 32.383 32.500 -1.530 0.000 1.090 32 K HN 0.386 nan 8.250 nan 0.000 0.450 33 Y N 0.148 120.145 120.300 -0.504 0.000 2.545 33 Y HA 0.272 4.822 4.550 -0.000 0.000 0.348 33 Y C -0.070 175.676 175.900 -0.257 0.000 1.002 33 Y CA -0.893 57.028 58.100 -0.298 0.000 1.039 33 Y CB 2.330 40.651 38.460 -0.230 0.000 1.271 33 Y HN 0.457 nan 8.280 nan 0.000 0.467 34 S N 1.663 117.369 115.700 0.010 0.000 2.442 34 S HA 0.262 4.732 4.470 -0.000 0.000 0.297 34 S C 0.752 175.303 174.600 -0.081 0.000 1.131 34 S CA -0.494 57.684 58.200 -0.036 0.000 1.092 34 S CB 0.395 63.624 63.200 0.047 0.000 0.998 34 S HN 0.677 nan 8.310 nan 0.000 0.478 35 I N 5.643 126.077 120.570 -0.226 0.000 2.454 35 I HA -0.014 4.156 4.170 -0.000 0.000 0.254 35 I C 1.063 177.044 176.117 -0.226 0.000 1.156 35 I CA 1.516 62.654 61.300 -0.270 0.000 1.433 35 I CB -0.455 37.344 38.000 -0.335 0.000 1.082 35 I HN 0.758 nan 8.210 nan 0.000 0.432 36 F N 0.319 120.260 119.950 -0.016 0.000 2.113 36 F HA -0.144 4.383 4.527 -0.000 0.000 0.297 36 F C 2.607 178.391 175.800 -0.027 0.000 1.103 36 F CA 1.799 59.788 58.000 -0.019 0.000 1.248 36 F CB -1.536 37.457 39.000 -0.011 0.000 0.999 36 F HN 0.228 nan 8.300 nan 0.000 0.475 37 T N -4.055 110.596 114.554 0.161 0.000 2.985 37 T HA 0.214 4.564 4.350 -0.000 0.000 0.254 37 T C 0.836 175.555 174.700 0.032 0.000 1.021 37 T CA 0.039 62.189 62.100 0.084 0.000 0.957 37 T CB -0.018 68.898 68.868 0.081 0.000 1.047 37 T HN 0.199 nan 8.240 nan 0.000 0.511 38 E N 0.430 120.638 120.200 0.013 0.000 2.869 38 E HA 0.298 4.648 4.350 -0.000 0.000 0.207 38 E C 1.281 177.816 176.600 -0.108 0.000 0.986 38 E CA -0.290 56.103 56.400 -0.011 0.000 1.131 38 E CB 0.604 30.358 29.700 0.090 0.000 1.098 38 E HN 0.274 nan 8.360 nan 0.000 0.459 39 K N 0.934 121.274 120.400 -0.101 0.000 2.026 39 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 39 K C 0.847 177.343 176.600 -0.174 0.000 1.048 39 K CA 1.539 57.740 56.287 -0.142 0.000 0.929 39 K CB 0.214 32.652 32.500 -0.104 0.000 0.713 39 K HN 0.072 nan 8.250 nan 0.000 0.439 40 D N 0.714 121.031 120.400 -0.138 0.000 2.144 40 D HA -0.138 4.502 4.640 -0.000 0.000 0.199 40 D C 1.751 177.939 176.300 -0.188 0.000 0.984 40 D CA 1.213 55.127 54.000 -0.143 0.000 0.834 40 D CB -0.061 40.676 40.800 -0.105 0.000 0.955 40 D HN 0.279 nan 8.370 nan 0.000 0.465 41 E N 0.090 120.165 120.200 -0.208 0.000 2.106 41 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 41 E C 2.228 178.500 176.600 -0.547 0.000 0.984 41 E CA 0.381 56.624 56.400 -0.262 0.000 0.806 41 E CB -0.108 29.521 29.700 -0.117 0.000 0.750 41 E HN 0.329 nan 8.360 nan 0.000 0.458 42 I N 0.379 120.529 120.570 -0.700 0.000 2.142 42 I HA -0.286 3.884 4.170 -0.000 0.000 0.240 42 I C 2.114 177.973 176.117 -0.431 0.000 1.078 42 I CA 1.108 61.935 61.300 -0.789 0.000 1.343 42 I CB -0.263 37.410 38.000 -0.544 0.000 1.046 42 I HN 0.105 nan 8.210 nan 0.000 0.405 43 L N -0.322 120.718 121.223 -0.306 0.000 2.093 43 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 43 L C 2.752 179.506 176.870 -0.193 0.000 1.085 43 L CA 1.294 55.999 54.840 -0.224 0.000 0.755 43 L CB -0.621 41.329 42.059 -0.181 0.000 0.904 43 L HN 0.260 nan 8.230 nan 0.000 0.435 44 S N -0.151 115.434 115.700 -0.192 0.000 2.370 44 S HA -0.254 4.216 4.470 -0.000 0.000 0.226 44 S C 1.783 176.301 174.600 -0.137 0.000 1.033 44 S CA 1.877 59.985 58.200 -0.153 0.000 1.011 44 S CB -0.216 62.887 63.200 -0.162 0.000 0.852 44 S HN 0.438 nan 8.310 nan 0.000 0.457 45 D N 0.316 120.615 120.400 -0.168 0.000 2.117 45 D HA -0.058 4.582 4.640 -0.000 0.000 0.198 45 D C 1.943 178.205 176.300 -0.063 0.000 0.982 45 D CA 1.218 55.165 54.000 -0.088 0.000 0.828 45 D CB -0.352 40.408 40.800 -0.067 0.000 0.967 45 D HN 0.325 nan 8.370 nan 0.000 0.464 46 V N 0.834 120.672 119.914 -0.127 0.000 2.358 46 V HA -0.146 3.974 4.120 -0.000 0.000 0.246 46 V C 2.579 178.589 176.094 -0.140 0.000 1.047 46 V CA 1.697 63.913 62.300 -0.139 0.000 1.035 46 V CB -0.838 30.862 31.823 -0.205 0.000 0.658 46 V HN 0.267 nan 8.190 nan 0.000 0.452 47 A N -0.568 122.175 122.820 -0.128 0.000 2.015 47 A HA -0.159 4.161 4.320 -0.000 0.000 0.219 47 A C 2.438 180.072 177.584 0.083 0.000 1.163 47 A CA 1.894 53.886 52.037 -0.075 0.000 0.646 47 A CB -0.527 18.458 19.000 -0.024 0.000 0.806 47 A HN 0.490 nan 8.150 nan 0.000 0.448 48 S N -0.303 115.443 115.700 0.077 0.000 2.423 48 S HA -0.006 4.464 4.470 -0.000 0.000 0.231 48 S C 0.878 175.680 174.600 0.336 0.000 1.014 48 S CA 0.387 58.669 58.200 0.136 0.000 0.965 48 S CB -0.224 62.921 63.200 -0.090 0.000 0.785 48 S HN 0.488 nan 8.310 nan 0.000 0.495 49 R N 1.541 122.153 120.500 0.187 0.000 2.623 49 R HA 0.197 4.537 4.340 -0.000 0.000 0.271 49 R C -0.294 176.012 176.300 0.010 0.000 1.043 49 R CA -0.119 56.076 56.100 0.159 0.000 1.083 49 R CB -0.435 29.927 30.300 0.105 0.000 0.974 49 R HN 0.270 nan 8.270 nan 0.000 0.436 50 L N 3.318 124.502 121.223 -0.066 0.000 2.418 50 L HA 0.120 4.460 4.340 -0.000 0.000 0.274 50 L C -0.140 176.443 176.870 -0.479 0.000 1.135 50 L CA -0.040 54.541 54.840 -0.432 0.000 0.870 50 L CB 0.275 42.076 42.059 -0.431 0.000 1.154 50 L HN 0.493 nan 8.230 nan 0.000 0.462 51 W N 6.188 127.005 121.300 -0.804 0.000 2.433 51 W HA 0.492 5.152 4.660 -0.000 0.000 0.315 51 W C -1.421 174.644 176.519 -0.758 0.000 1.087 51 W CA -1.214 55.793 57.345 -0.563 0.000 1.205 51 W CB 0.920 30.155 29.460 -0.375 0.000 1.288 51 W HN 0.097 nan 8.180 nan 0.000 0.504 52 F N 4.706 124.522 119.950 -0.223 0.000 2.507 52 F HA 0.447 4.974 4.527 -0.000 0.000 0.328 52 F C 0.739 176.220 175.800 -0.531 0.000 1.136 52 F CA -0.804 57.005 58.000 -0.318 0.000 0.930 52 F CB 1.606 40.513 39.000 -0.156 0.000 1.166 52 F HN 0.225 nan 8.300 nan 0.000 0.436 53 T N -1.232 113.035 114.554 -0.477 0.000 2.927 53 T HA 0.546 4.896 4.350 -0.000 0.000 0.286 53 T C -0.527 174.020 174.700 -0.254 0.000 1.040 53 T CA -0.784 60.993 62.100 -0.538 0.000 1.010 53 T CB 0.830 69.253 68.868 -0.740 0.000 1.177 53 T HN 0.191 nan 8.240 nan 0.000 0.546 54 Y N 1.226 121.389 120.300 -0.228 0.000 2.903 54 Y HA 0.264 4.814 4.550 -0.000 0.000 0.338 54 Y C 1.391 177.219 175.900 -0.120 0.000 1.265 54 Y CA -0.074 57.921 58.100 -0.175 0.000 1.532 54 Y CB 0.154 38.528 38.460 -0.144 0.000 1.293 54 Y HN 0.387 nan 8.280 nan 0.000 0.609 55 R N 2.405 122.997 120.500 0.153 0.000 2.854 55 R HA 0.522 4.862 4.340 -0.000 0.000 0.271 55 R C -0.646 175.690 176.300 0.061 0.000 0.994 55 R CA -1.171 55.021 56.100 0.153 0.000 0.945 55 R CB 2.503 32.981 30.300 0.296 0.000 1.194 55 R HN 0.747 nan 8.270 nan 0.000 0.476 56 K N 0.166 120.544 120.400 -0.036 0.000 2.395 56 K HA 0.403 4.723 4.320 -0.000 0.000 0.247 56 K C -0.384 176.084 176.600 -0.220 0.000 0.973 56 K CA -0.781 55.374 56.287 -0.219 0.000 0.828 56 K CB 1.341 33.758 32.500 -0.138 0.000 1.272 56 K HN 0.398 nan 8.250 nan 0.000 0.439 57 N N 0.264 118.764 118.700 -0.332 0.000 2.735 57 N HA -0.175 4.565 4.740 -0.000 0.000 0.248 57 N C -0.781 174.682 175.510 -0.077 0.000 1.083 57 N CA 1.210 54.144 53.050 -0.193 0.000 0.703 57 N CB -1.649 36.792 38.487 -0.077 0.000 1.005 57 N HN 0.596 nan 8.380 nan 0.000 0.550 58 F N -0.983 119.002 119.950 0.058 0.000 2.370 58 F HA 0.738 5.265 4.527 -0.000 0.000 0.319 58 F C -1.955 173.927 175.800 0.137 0.000 1.129 58 F CA -3.164 54.902 58.000 0.109 0.000 1.109 58 F CB -0.696 38.408 39.000 0.173 0.000 1.262 58 F HN -0.226 nan 8.300 nan 0.000 0.534 59 P HA 0.107 nan 4.420 nan 0.000 0.264 59 P C -0.622 176.967 177.300 0.482 0.000 1.183 59 P CA 0.085 63.389 63.100 0.341 0.000 0.763 59 P CB 0.224 32.044 31.700 0.200 0.000 0.807 60 A N 3.752 126.725 122.820 0.255 0.000 2.567 60 A HA -0.024 4.296 4.320 -0.000 0.000 0.240 60 A C 1.553 179.287 177.584 0.250 0.000 1.053 60 A CA 0.135 52.298 52.037 0.209 0.000 0.755 60 A CB -0.730 18.332 19.000 0.103 0.000 0.978 60 A HN 0.586 nan 8.150 nan 0.000 0.507 61 I N 2.924 123.622 120.570 0.214 0.000 2.113 61 I HA -0.195 3.975 4.170 -0.000 0.000 0.238 61 I C 2.605 178.795 176.117 0.121 0.000 1.070 61 I CA 1.799 63.194 61.300 0.159 0.000 1.332 61 I CB -0.541 37.484 38.000 0.041 0.000 1.044 61 I HN 0.782 nan 8.210 nan 0.000 0.402 62 G N -0.510 108.330 108.800 0.067 0.000 2.501 62 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.220 62 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.220 62 G C 1.410 176.336 174.900 0.043 0.000 1.114 62 G CA 0.953 46.075 45.100 0.037 0.000 0.757 62 G HN 0.687 nan 8.290 nan 0.000 0.559 63 G N -1.133 107.707 108.800 0.067 0.000 2.284 63 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.230 63 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.230 63 G C 1.193 176.118 174.900 0.041 0.000 1.021 63 G CA 1.335 46.466 45.100 0.051 0.000 0.619 63 G HN 1.416 nan 8.290 nan 0.000 0.510 64 T N -1.489 113.084 114.554 0.033 0.000 3.087 64 T HA 0.583 4.933 4.350 -0.000 0.000 0.283 64 T C 1.343 176.053 174.700 0.016 0.000 0.956 64 T CA 1.165 63.277 62.100 0.019 0.000 0.894 64 T CB 0.964 69.836 68.868 0.006 0.000 1.160 64 T HN 1.389 nan 8.240 nan 0.000 0.532 65 G N 2.275 111.092 108.800 0.028 0.000 2.510 65 G HA2 0.593 4.553 3.960 -0.000 0.000 0.280 65 G HA3 0.593 4.553 3.960 -0.000 0.000 0.280 65 G C -2.685 172.248 174.900 0.056 0.000 1.386 65 G CA -1.641 43.469 45.100 0.018 0.000 1.047 65 G HN 0.137 nan 8.290 nan 0.000 0.527 66 P HA 0.111 nan 4.420 nan 0.000 0.267 66 P C 0.731 178.112 177.300 0.136 0.000 1.200 66 P CA 0.397 63.583 63.100 0.145 0.000 0.772 66 P CB 0.734 32.639 31.700 0.342 0.000 0.855 67 T N -2.615 111.872 114.554 -0.112 0.000 3.044 67 T HA 0.267 4.617 4.350 -0.000 0.000 0.260 67 T C 0.440 174.358 174.700 -1.303 0.000 1.019 67 T CA -0.113 61.690 62.100 -0.495 0.000 0.921 67 T CB -0.051 68.656 68.868 -0.269 0.000 1.053 67 T HN 0.346 nan 8.240 nan 0.000 0.533 68 S N 1.168 116.435 115.700 -0.722 0.000 2.564 68 S HA 0.435 4.905 4.470 -0.000 0.000 0.274 68 S C -0.809 173.756 174.600 -0.058 0.000 1.124 68 S CA -0.527 57.343 58.200 -0.549 0.000 0.869 68 S CB 1.698 64.705 63.200 -0.322 0.000 1.105 68 S HN 0.384 nan 8.310 nan 0.000 0.472 69 D N 1.494 121.760 120.400 -0.223 0.000 2.395 69 D HA 0.080 4.720 4.640 -0.000 0.000 0.213 69 D C 0.016 175.628 176.300 -1.147 0.000 1.110 69 D CA -0.051 53.297 54.000 -1.087 0.000 0.835 69 D CB -0.330 39.742 40.800 -1.214 0.000 0.965 69 D HN 0.431 nan 8.370 nan 0.000 0.505 70 T N 0.688 114.733 114.554 -0.849 0.000 2.891 70 T HA 0.332 4.682 4.350 -0.000 0.000 0.296 70 T C 1.490 175.702 174.700 -0.813 0.000 1.025 70 T CA 1.388 62.718 62.100 -1.284 0.000 1.149 70 T CB 0.648 69.158 68.868 -0.597 0.000 1.007 70 T HN 0.500 nan 8.240 nan 0.000 0.528 71 G N 2.809 111.117 108.800 -0.820 0.000 2.179 71 G HA2 -0.235 3.724 3.960 -0.000 0.000 0.260 71 G HA3 -0.235 3.724 3.960 -0.000 0.000 0.260 71 G C 0.680 175.691 174.900 0.186 0.000 0.977 71 G CA 0.541 45.587 45.100 -0.089 0.000 0.641 71 G HN 0.913 nan 8.290 nan 0.000 0.533 72 W N -1.904 119.409 121.300 0.021 0.000 2.926 72 W HA 0.391 5.051 4.660 -0.000 0.000 0.221 72 W C 1.365 177.976 176.519 0.154 0.000 1.030 72 W CA 0.657 58.078 57.345 0.127 0.000 1.330 72 W CB -0.340 29.161 29.460 0.069 0.000 0.787 72 W HN 0.513 nan 8.180 nan 0.000 0.736 73 G N 2.308 110.972 108.800 -0.227 0.000 2.985 73 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.209 73 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.209 73 G C 1.385 176.246 174.900 -0.065 0.000 1.165 73 G CA 1.268 46.184 45.100 -0.307 0.000 0.776 73 G HN 0.367 nan 8.290 nan 0.000 0.541 74 C N -0.888 118.491 119.300 0.132 0.000 2.413 74 C HA -0.005 4.455 4.460 -0.000 0.000 0.277 74 C C 2.537 177.476 174.990 -0.085 0.000 1.265 74 C CA 1.222 60.204 59.018 -0.059 0.000 1.752 74 C CB -0.831 26.901 27.740 -0.013 0.000 1.998 74 C HN 0.339 nan 8.230 nan 0.000 0.489 75 M N 1.380 120.942 119.600 -0.063 0.000 2.254 75 M HA 0.144 4.624 4.480 -0.000 0.000 0.265 75 M C 2.021 178.199 176.300 -0.204 0.000 1.066 75 M CA 1.511 56.707 55.300 -0.174 0.000 1.123 75 M CB -0.779 31.546 32.600 -0.460 0.000 1.388 75 M HN 0.453 nan 8.290 nan 0.000 0.425 76 L N -0.957 120.109 121.223 -0.262 0.000 2.046 76 L HA -0.190 4.150 4.340 -0.000 0.000 0.208 76 L C 2.445 179.206 176.870 -0.182 0.000 1.077 76 L CA 0.980 55.663 54.840 -0.263 0.000 0.747 76 L CB -1.206 40.660 42.059 -0.321 0.000 0.896 76 L HN 0.232 nan 8.230 nan 0.000 0.432 77 R N 0.079 120.478 120.500 -0.170 0.000 2.092 77 R HA -0.083 4.257 4.340 -0.000 0.000 0.231 77 R C 2.328 178.582 176.300 -0.078 0.000 1.119 77 R CA 1.277 57.302 56.100 -0.125 0.000 0.970 77 R CB -1.254 28.942 30.300 -0.173 0.000 0.864 77 R HN 0.416 nan 8.270 nan 0.000 0.440 78 C N -0.366 118.881 119.300 -0.088 0.000 2.446 78 C HA 0.010 4.470 4.460 -0.000 0.000 0.277 78 C C 2.763 177.670 174.990 -0.138 0.000 1.275 78 C CA 0.740 59.723 59.018 -0.059 0.000 1.727 78 C CB -1.365 26.377 27.740 0.002 0.000 2.010 78 C HN 0.617 nan 8.230 nan 0.000 0.486 79 G N -0.019 108.712 108.800 -0.115 0.000 2.476 79 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.218 79 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.218 79 G C 1.534 176.373 174.900 -0.102 0.000 1.164 79 G CA 0.845 45.880 45.100 -0.109 0.000 0.768 79 G HN 0.699 nan 8.290 nan 0.000 0.560 80 Q N -0.535 119.202 119.800 -0.104 0.000 2.096 80 Q HA -0.037 4.303 4.340 -0.000 0.000 0.204 80 Q C 2.714 178.576 176.000 -0.229 0.000 0.982 80 Q CA 1.351 57.075 55.803 -0.133 0.000 0.850 80 Q CB -0.236 28.305 28.738 -0.328 0.000 0.901 80 Q HN 0.493 nan 8.270 nan 0.000 0.422 81 M N -0.056 119.470 119.600 -0.123 0.000 2.132 81 M HA -0.143 4.337 4.480 -0.000 0.000 0.263 81 M C 2.306 178.264 176.300 -0.570 0.000 1.065 81 M CA 1.221 56.398 55.300 -0.205 0.000 1.122 81 M CB -0.218 32.293 32.600 -0.148 0.000 1.365 81 M HN 0.262 nan 8.290 nan 0.000 0.411 82 I N -0.435 119.678 120.570 -0.761 0.000 2.315 82 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 82 I C 2.144 178.137 176.117 -0.207 0.000 1.117 82 I CA 1.301 62.235 61.300 -0.610 0.000 1.404 82 I CB -0.014 37.751 38.000 -0.392 0.000 1.071 82 I HN 0.107 nan 8.210 nan 0.000 0.419 83 F N 1.161 120.947 119.950 -0.274 0.000 2.259 83 F HA -0.065 4.462 4.527 -0.000 0.000 0.298 83 F C 2.399 178.103 175.800 -0.160 0.000 1.088 83 F CA 1.211 59.090 58.000 -0.201 0.000 1.358 83 F CB -0.352 38.524 39.000 -0.206 0.000 1.040 83 F HN 0.079 nan 8.300 nan 0.000 0.505 84 A N -0.519 122.177 122.820 -0.207 0.000 1.933 84 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 84 A C 2.058 179.533 177.584 -0.181 0.000 1.175 84 A CA 1.758 53.605 52.037 -0.317 0.000 0.628 84 A CB -0.820 17.819 19.000 -0.601 0.000 0.814 84 A HN 0.423 nan 8.150 nan 0.000 0.444 85 Q N 0.132 119.838 119.800 -0.156 0.000 2.124 85 Q HA -0.024 4.316 4.340 -0.000 0.000 0.202 85 Q C 1.995 177.852 176.000 -0.239 0.000 0.977 85 Q CA 2.122 57.879 55.803 -0.077 0.000 0.850 85 Q CB -0.711 28.076 28.738 0.081 0.000 0.901 85 Q HN 0.540 nan 8.270 nan 0.000 0.429 86 A N 0.334 122.921 122.820 -0.390 0.000 1.883 86 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 86 A C 2.164 179.248 177.584 -0.833 0.000 1.186 86 A CA 1.509 53.100 52.037 -0.742 0.000 0.624 86 A CB -0.827 17.726 19.000 -0.745 0.000 0.822 86 A HN 0.461 nan 8.150 nan 0.000 0.444 87 L N -0.604 120.315 121.223 -0.508 0.000 2.083 87 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 87 L C 2.560 179.313 176.870 -0.196 0.000 1.083 87 L CA 1.046 55.720 54.840 -0.277 0.000 0.752 87 L CB -0.565 41.517 42.059 0.038 0.000 0.899 87 L HN 0.264 nan 8.230 nan 0.000 0.433 88 V N -0.722 119.082 119.914 -0.184 0.000 2.295 88 V HA -0.339 3.781 4.120 -0.000 0.000 0.246 88 V C 2.600 178.602 176.094 -0.153 0.000 1.049 88 V CA 1.937 64.149 62.300 -0.148 0.000 1.024 88 V CB -0.417 31.369 31.823 -0.062 0.000 0.648 88 V HN 0.560 nan 8.190 nan 0.000 0.447 89 C N -0.194 118.947 119.300 -0.265 0.000 2.425 89 C HA -0.125 4.335 4.460 -0.000 0.000 0.277 89 C C 2.945 177.804 174.990 -0.219 0.000 1.280 89 C CA 1.354 60.232 59.018 -0.234 0.000 1.744 89 C CB -1.055 26.466 27.740 -0.364 0.000 1.989 89 C HN 0.659 nan 8.230 nan 0.000 0.491 90 R N 0.237 120.432 120.500 -0.508 0.000 2.075 90 R HA -0.090 4.250 4.340 -0.000 0.000 0.232 90 R C 2.000 178.068 176.300 -0.387 0.000 1.126 90 R CA 1.859 57.760 56.100 -0.333 0.000 0.963 90 R CB -0.618 29.350 30.300 -0.552 0.000 0.858 90 R HN 0.622 nan 8.270 nan 0.000 0.435 91 H N -1.306 117.655 119.070 -0.182 0.000 2.681 91 H HA 0.229 4.785 4.556 0.000 0.000 0.268 91 H C 1.573 176.872 175.328 -0.049 0.000 0.967 91 H CA 1.169 57.133 56.048 -0.140 0.000 1.233 91 H CB 0.624 30.262 29.762 -0.207 0.000 1.445 91 H HN 0.212 nan 8.280 nan 0.000 0.494 92 L N -0.973 120.266 121.223 0.027 0.000 2.547 92 L HA 0.355 4.695 4.340 -0.000 0.000 0.218 92 L C 0.674 177.612 176.870 0.112 0.000 1.048 92 L CA 0.435 55.272 54.840 -0.005 0.000 0.859 92 L CB 0.842 42.704 42.059 -0.328 0.000 1.128 92 L HN 0.275 nan 8.230 nan 0.000 0.483 93 G N 0.568 109.432 108.800 0.108 0.000 2.629 93 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.686 93 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.686 93 G C -0.149 174.880 174.900 0.215 0.000 1.232 93 G CA -0.118 45.079 45.100 0.162 0.000 0.803 93 G HN 0.086 nan 8.290 nan 0.000 0.638 94 R N -0.025 120.595 120.500 0.200 0.000 2.189 94 R HA 0.027 4.367 4.340 -0.000 0.000 0.223 94 R C 1.726 178.157 176.300 0.219 0.000 1.092 94 R CA 2.308 58.534 56.100 0.211 0.000 0.989 94 R CB -0.145 30.273 30.300 0.197 0.000 0.876 94 R HN 0.537 nan 8.270 nan 0.000 0.457 95 D N -0.931 119.592 120.400 0.204 0.000 2.347 95 D HA -0.111 4.529 4.640 -0.000 0.000 0.215 95 D C -0.120 176.293 176.300 0.189 0.000 0.976 95 D CA 0.251 54.352 54.000 0.168 0.000 0.884 95 D CB -0.239 40.640 40.800 0.131 0.000 0.915 95 D HN 0.229 nan 8.370 nan 0.000 0.526 96 W N 2.645 123.993 121.300 0.080 0.000 2.257 96 W HA 0.026 4.686 4.660 -0.000 0.000 0.337 96 W C 0.185 176.749 176.519 0.074 0.000 1.321 96 W CA 0.223 57.612 57.345 0.074 0.000 1.267 96 W CB 0.491 30.007 29.460 0.092 0.000 1.187 96 W HN -0.304 nan 8.180 nan 0.000 0.565 97 R N 4.754 124.632 120.500 -1.037 0.000 2.725 97 R HA 0.239 4.579 4.340 -0.000 0.000 0.277 97 R C -1.806 173.639 176.300 -1.425 0.000 0.987 97 R CA -1.078 54.402 56.100 -1.033 0.000 0.901 97 R CB 1.172 31.196 30.300 -0.460 0.000 1.207 97 R HN 0.729 nan 8.270 nan 0.000 0.463 98 W N 2.255 122.803 121.300 -1.253 0.000 2.433 98 W HA 0.472 5.132 4.660 -0.000 0.000 0.315 98 W C -0.855 175.338 176.519 -0.543 0.000 1.087 98 W CA 0.014 56.813 57.345 -0.909 0.000 1.205 98 W CB 1.423 30.391 29.460 -0.819 0.000 1.288 98 W HN 0.395 nan 8.180 nan 0.000 0.504 99 T N 5.291 119.200 114.554 -1.074 0.000 2.916 99 T HA 0.252 4.602 4.350 -0.000 0.000 0.298 99 T C -0.578 173.417 174.700 -1.175 0.000 1.031 99 T CA -0.834 60.716 62.100 -0.917 0.000 0.993 99 T CB 1.678 70.239 68.868 -0.512 0.000 1.045 99 T HN 0.421 nan 8.240 nan 0.000 0.454 100 Q N 1.073 120.247 119.800 -1.043 0.000 2.474 100 Q HA 0.349 4.689 4.340 -0.000 0.000 0.256 100 Q C 0.486 176.274 176.000 -0.353 0.000 1.048 100 Q CA 0.147 55.571 55.803 -0.631 0.000 0.922 100 Q CB 0.349 28.857 28.738 -0.383 0.000 1.288 100 Q HN 0.605 nan 8.270 nan 0.000 0.484 101 R N -0.907 119.470 120.500 -0.204 0.000 3.989 101 R HA -0.213 4.127 4.340 -0.000 0.000 0.377 101 R C -0.793 175.435 176.300 -0.120 0.000 1.158 101 R CA 1.024 57.049 56.100 -0.124 0.000 1.035 101 R CB -1.446 28.787 30.300 -0.111 0.000 1.557 101 R HN 0.434 nan 8.270 nan 0.000 0.551 102 K N 0.667 120.971 120.400 -0.159 0.000 2.328 102 K HA 0.422 4.742 4.320 -0.000 0.000 0.246 102 K C -0.283 176.301 176.600 -0.027 0.000 0.955 102 K CA -1.019 55.203 56.287 -0.109 0.000 0.817 102 K CB 1.833 34.235 32.500 -0.164 0.000 1.208 102 K HN -0.076 nan 8.250 nan 0.000 0.432 103 R N 2.512 123.036 120.500 0.039 0.000 2.221 103 R HA 0.103 4.443 4.340 -0.000 0.000 0.327 103 R C -0.599 175.805 176.300 0.174 0.000 1.033 103 R CA -0.357 55.829 56.100 0.144 0.000 0.887 103 R CB 0.779 31.158 30.300 0.132 0.000 1.057 103 R HN 0.531 nan 8.270 nan 0.000 0.455 104 Q N 3.655 123.615 119.800 0.266 0.000 2.312 104 Q HA 0.348 4.688 4.340 -0.000 0.000 0.236 104 Q C -2.053 174.151 176.000 0.341 0.000 0.965 104 Q CA -2.201 53.740 55.803 0.230 0.000 0.894 104 Q CB 0.522 29.234 28.738 -0.044 0.000 1.225 104 Q HN 0.460 nan 8.270 nan 0.000 0.478 105 P HA 0.017 nan 4.420 nan 0.000 0.269 105 P C 0.045 177.561 177.300 0.359 0.000 1.215 105 P CA -0.139 63.129 63.100 0.281 0.000 0.780 105 P CB 0.580 32.409 31.700 0.215 0.000 0.898 106 D N 0.044 120.634 120.400 0.316 0.000 2.182 106 D HA -0.120 4.520 4.640 -0.000 0.000 0.201 106 D C 1.752 178.194 176.300 0.236 0.000 0.986 106 D CA 1.492 55.681 54.000 0.314 0.000 0.847 106 D CB -0.450 40.456 40.800 0.176 0.000 0.942 106 D HN 0.237 nan 8.370 nan 0.000 0.467 107 S N -0.259 115.569 115.700 0.213 0.000 2.399 107 S HA -0.193 4.277 4.470 -0.000 0.000 0.231 107 S C 1.724 176.431 174.600 0.178 0.000 1.022 107 S CA 0.547 58.893 58.200 0.243 0.000 0.983 107 S CB -0.332 63.064 63.200 0.326 0.000 0.803 107 S HN 0.399 nan 8.310 nan 0.000 0.480 108 Y N 1.477 121.761 120.300 -0.027 0.000 2.145 108 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 108 Y C 1.636 177.418 175.900 -0.196 0.000 1.145 108 Y CA 1.413 59.378 58.100 -0.224 0.000 1.148 108 Y CB -0.597 37.663 38.460 -0.334 0.000 0.981 108 Y HN 0.219 nan 8.280 nan 0.000 0.507 109 F N -0.381 119.501 119.950 -0.113 0.000 2.293 109 F HA -0.127 4.401 4.527 0.000 0.000 0.300 109 F C 2.633 178.290 175.800 -0.238 0.000 1.086 109 F CA 1.488 59.343 58.000 -0.242 0.000 1.375 109 F CB -0.778 38.202 39.000 -0.033 0.000 1.045 109 F HN -0.030 nan 8.300 nan 0.000 0.516 110 S N -0.218 115.446 115.700 -0.060 0.000 2.368 110 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 110 S C 2.343 176.933 174.600 -0.018 0.000 1.029 110 S CA 1.052 59.111 58.200 -0.235 0.000 0.988 110 S CB -0.445 62.284 63.200 -0.785 0.000 0.838 110 S HN 0.114 nan 8.310 nan 0.000 0.462 111 V N 1.981 121.982 119.914 0.145 0.000 2.255 111 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 111 V C 2.288 178.494 176.094 0.187 0.000 1.051 111 V CA 1.744 64.199 62.300 0.257 0.000 1.018 111 V CB -0.665 31.240 31.823 0.137 0.000 0.641 111 V HN 0.383 nan 8.190 nan 0.000 0.445 112 L N 1.012 122.161 121.223 -0.122 0.000 2.012 112 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 112 L C 2.146 178.968 176.870 -0.080 0.000 1.073 112 L CA 2.440 57.174 54.840 -0.176 0.000 0.748 112 L CB -1.234 40.489 42.059 -0.560 0.000 0.891 112 L HN 0.442 nan 8.230 nan 0.000 0.431 113 N N -0.209 118.427 118.700 -0.107 0.000 2.258 113 N HA -0.172 4.568 4.740 -0.000 0.000 0.187 113 N C 1.633 177.060 175.510 -0.139 0.000 1.012 113 N CA 1.245 54.223 53.050 -0.120 0.000 0.870 113 N CB -0.214 38.193 38.487 -0.134 0.000 0.977 113 N HN 0.516 nan 8.380 nan 0.000 0.434 114 A N -1.614 121.158 122.820 -0.080 0.000 2.209 114 A HA 0.059 4.379 4.320 -0.000 0.000 0.212 114 A C 0.834 178.102 177.584 -0.526 0.000 1.158 114 A CA 0.652 52.547 52.037 -0.238 0.000 0.742 114 A CB -0.453 18.532 19.000 -0.026 0.000 0.790 114 A HN 0.389 nan 8.150 nan 0.000 0.472 115 F N -1.041 118.831 119.950 -0.130 0.000 2.746 115 F HA 0.327 4.854 4.527 -0.000 0.000 0.320 115 F C 0.338 175.971 175.800 -0.277 0.000 1.097 115 F CA -1.017 56.792 58.000 -0.317 0.000 1.195 115 F CB 0.368 38.911 39.000 -0.763 0.000 1.056 115 F HN -0.065 nan 8.300 nan 0.000 0.562 116 I N 1.294 121.826 120.570 -0.063 0.000 2.892 116 I HA -0.116 4.054 4.170 -0.000 0.000 0.287 116 I C 0.108 176.195 176.117 -0.051 0.000 1.205 116 I CA 0.004 61.295 61.300 -0.015 0.000 1.409 116 I CB -0.004 37.968 38.000 -0.047 0.000 1.367 116 I HN 0.132 nan 8.210 nan 0.000 0.597 117 D N 6.025 126.433 120.400 0.014 0.000 2.713 117 D HA 0.315 4.955 4.640 -0.000 0.000 0.229 117 D C -0.023 176.235 176.300 -0.070 0.000 1.136 117 D CA 0.073 54.053 54.000 -0.034 0.000 1.010 117 D CB 0.017 40.807 40.800 -0.017 0.000 1.084 117 D HN 0.280 nan 8.370 nan 0.000 0.495 118 R N 0.533 120.853 120.500 -0.300 0.000 2.698 118 R HA 0.204 4.544 4.340 -0.000 0.000 0.275 118 R C 0.974 176.902 176.300 -0.620 0.000 1.001 118 R CA -0.850 54.936 56.100 -0.524 0.000 0.896 118 R CB 1.684 31.821 30.300 -0.272 0.000 1.218 118 R HN 0.091 nan 8.270 nan 0.000 0.462 119 K N 0.509 120.501 120.400 -0.680 0.000 2.280 119 K HA -0.128 4.192 4.320 -0.000 0.000 0.202 119 K C 0.329 176.732 176.600 -0.328 0.000 1.047 119 K CA 1.739 57.773 56.287 -0.421 0.000 0.942 119 K CB 0.123 32.452 32.500 -0.286 0.000 0.739 119 K HN 0.531 nan 8.250 nan 0.000 0.457 120 D N 0.747 120.951 120.400 -0.327 0.000 2.340 120 D HA -0.004 4.636 4.640 -0.000 0.000 0.220 120 D C -0.166 175.874 176.300 -0.433 0.000 1.039 120 D CA -0.119 53.679 54.000 -0.336 0.000 0.866 120 D CB 0.112 40.747 40.800 -0.275 0.000 0.913 120 D HN -0.052 nan 8.370 nan 0.000 0.523 121 S N 0.255 115.707 115.700 -0.414 0.000 2.513 121 S HA 0.140 4.610 4.470 -0.000 0.000 0.276 121 S C 0.385 174.680 174.600 -0.509 0.000 1.254 121 S CA -0.654 57.264 58.200 -0.471 0.000 1.053 121 S CB 0.671 63.665 63.200 -0.344 0.000 0.958 121 S HN 0.029 nan 8.310 nan 0.000 0.491 122 Y N 1.465 121.440 120.300 -0.542 0.000 2.151 122 Y HA -0.180 4.370 4.550 0.000 0.000 0.284 122 Y C 0.894 176.231 175.900 -0.938 0.000 1.166 122 Y CA 1.482 59.083 58.100 -0.831 0.000 1.163 122 Y CB -0.373 37.351 38.460 -1.227 0.000 0.974 122 Y HN 0.719 nan 8.280 nan 0.000 0.511 123 Y N -1.076 119.048 120.300 -0.294 0.000 2.713 123 Y HA 0.311 4.861 4.550 0.000 0.000 0.269 123 Y C 0.726 176.434 175.900 -0.320 0.000 1.106 123 Y CA -1.100 56.783 58.100 -0.363 0.000 1.174 123 Y CB -0.589 37.524 38.460 -0.577 0.000 1.186 123 Y HN -0.153 nan 8.280 nan 0.000 0.555 124 S N -0.567 115.012 115.700 -0.201 0.000 2.576 124 S HA -0.023 4.447 4.470 -0.000 0.000 0.272 124 S C 1.423 175.957 174.600 -0.109 0.000 1.352 124 S CA -0.504 57.608 58.200 -0.147 0.000 1.021 124 S CB 0.957 64.072 63.200 -0.142 0.000 0.887 124 S HN 0.406 nan 8.310 nan 0.000 0.542 125 I N 1.491 121.963 120.570 -0.164 0.000 2.248 125 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 125 I C 2.006 178.018 176.117 -0.175 0.000 1.107 125 I CA 1.951 63.113 61.300 -0.230 0.000 1.373 125 I CB -0.562 37.176 38.000 -0.438 0.000 1.055 125 I HN 0.821 nan 8.210 nan 0.000 0.418 126 H N -0.063 118.864 119.070 -0.238 0.000 2.290 126 H HA -0.156 4.400 4.556 0.000 0.000 0.298 126 H C 2.231 177.498 175.328 -0.102 0.000 1.087 126 H CA 1.830 57.794 56.048 -0.140 0.000 1.291 126 H CB -0.434 29.233 29.762 -0.158 0.000 1.369 126 H HN 0.344 nan 8.280 nan 0.000 0.492 127 Q N 0.224 120.026 119.800 0.003 0.000 2.079 127 Q HA -0.075 4.265 4.340 -0.000 0.000 0.200 127 Q C 2.652 178.633 176.000 -0.032 0.000 0.974 127 Q CA 1.006 56.772 55.803 -0.062 0.000 0.840 127 Q CB -0.273 28.378 28.738 -0.144 0.000 0.898 127 Q HN 0.520 nan 8.270 nan 0.000 0.430 128 I N 0.563 121.117 120.570 -0.027 0.000 2.142 128 I HA -0.287 3.883 4.170 -0.000 0.000 0.240 128 I C 2.366 178.514 176.117 0.051 0.000 1.078 128 I CA 1.193 62.491 61.300 -0.003 0.000 1.343 128 I CB -0.478 37.489 38.000 -0.055 0.000 1.046 128 I HN 0.074 nan 8.210 nan 0.000 0.405 129 A N 0.077 122.925 122.820 0.045 0.000 1.877 129 A HA -0.227 4.093 4.320 -0.000 0.000 0.216 129 A C 2.303 179.938 177.584 0.085 0.000 1.186 129 A CA 1.410 53.507 52.037 0.100 0.000 0.620 129 A CB -0.568 18.504 19.000 0.120 0.000 0.822 129 A HN 0.425 nan 8.150 nan 0.000 0.443 130 Q N -1.556 118.268 119.800 0.041 0.000 2.050 130 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 130 Q C 2.109 178.124 176.000 0.025 0.000 0.980 130 Q CA 1.801 57.616 55.803 0.020 0.000 0.840 130 Q CB -0.390 28.349 28.738 0.001 0.000 0.898 130 Q HN 0.675 nan 8.270 nan 0.000 0.424 131 M N 0.359 119.977 119.600 0.030 0.000 2.213 131 M HA -0.051 4.429 4.480 -0.000 0.000 0.263 131 M C 1.850 178.176 176.300 0.044 0.000 1.062 131 M CA 1.771 57.091 55.300 0.033 0.000 1.105 131 M CB -0.654 31.965 32.600 0.032 0.000 1.385 131 M HN 0.186 nan 8.290 nan 0.000 0.417 132 G N -1.044 107.818 108.800 0.103 0.000 2.448 132 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.219 132 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.219 132 G C 1.408 176.297 174.900 -0.019 0.000 1.127 132 G CA 1.016 46.169 45.100 0.088 0.000 0.766 132 G HN 0.416 nan 8.290 nan 0.000 0.552 133 V N 1.602 121.523 119.914 0.012 0.000 2.287 133 V HA -0.113 4.007 4.120 -0.000 0.000 0.248 133 V C 3.101 179.175 176.094 -0.034 0.000 1.053 133 V CA 1.970 64.259 62.300 -0.019 0.000 1.027 133 V CB -1.105 30.711 31.823 -0.011 0.000 0.646 133 V HN 0.427 nan 8.190 nan 0.000 0.447 134 G N -0.873 107.914 108.800 -0.022 0.000 2.527 134 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 134 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 134 G C 1.361 176.235 174.900 -0.044 0.000 1.117 134 G CA 0.828 45.913 45.100 -0.025 0.000 0.759 134 G HN 0.529 nan 8.290 nan 0.000 0.556 135 E N -0.791 119.367 120.200 -0.070 0.000 2.481 135 E HA 0.328 4.678 4.350 -0.000 0.000 0.198 135 E C 1.620 178.144 176.600 -0.126 0.000 1.027 135 E CA 0.571 56.908 56.400 -0.105 0.000 0.900 135 E CB 0.028 29.639 29.700 -0.148 0.000 0.993 135 E HN 0.313 nan 8.360 nan 0.000 0.482 136 G N 0.562 109.299 108.800 -0.104 0.000 2.163 136 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.213 136 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.213 136 G C -0.138 174.697 174.900 -0.108 0.000 0.991 136 G CA -0.072 44.973 45.100 -0.092 0.000 0.653 136 G HN 0.027 nan 8.290 nan 0.000 0.518 137 K N 1.355 121.665 120.400 -0.149 0.000 2.358 137 K HA 0.590 4.910 4.320 -0.000 0.000 0.260 137 K C 0.048 176.619 176.600 -0.047 0.000 0.956 137 K CA -0.434 55.762 56.287 -0.152 0.000 0.834 137 K CB 1.723 33.962 32.500 -0.435 0.000 1.102 137 K HN 0.153 nan 8.250 nan 0.000 0.431 138 S N 2.438 118.123 115.700 -0.024 0.000 2.564 138 S HA 0.234 4.704 4.470 -0.000 0.000 0.278 138 S C 0.900 175.475 174.600 -0.042 0.000 1.333 138 S CA -0.588 57.590 58.200 -0.035 0.000 1.048 138 S CB 0.307 63.476 63.200 -0.051 0.000 0.900 138 S HN 0.393 nan 8.310 nan 0.000 0.505 139 I N 3.016 123.520 120.570 -0.111 0.000 2.907 139 I HA 0.063 4.233 4.170 -0.000 0.000 0.285 139 I C 1.457 177.267 176.117 -0.512 0.000 1.189 139 I CA 0.791 61.920 61.300 -0.285 0.000 1.376 139 I CB -0.942 36.894 38.000 -0.274 0.000 1.420 139 I HN 1.039 nan 8.210 nan 0.000 0.544 140 G N 4.066 112.496 108.800 -0.617 0.000 2.380 140 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.197 140 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.197 140 G C 0.188 175.061 174.900 -0.046 0.000 1.001 140 G CA -0.587 44.168 45.100 -0.575 0.000 0.668 140 G HN 0.529 nan 8.290 nan 0.000 0.483 141 Q N -0.389 119.458 119.800 0.079 0.000 2.317 141 Q HA 0.348 4.688 4.340 -0.000 0.000 0.229 141 Q C -0.115 176.128 176.000 0.405 0.000 0.984 141 Q CA -0.759 55.169 55.803 0.208 0.000 0.911 141 Q CB 1.110 29.925 28.738 0.130 0.000 1.217 141 Q HN 0.409 nan 8.270 nan 0.000 0.501 142 W N 2.156 123.586 121.300 0.218 0.000 2.253 142 W HA 0.121 4.781 4.660 0.000 0.000 0.322 142 W C -1.527 175.194 176.519 0.337 0.000 1.342 142 W CA -0.262 57.242 57.345 0.265 0.000 1.218 142 W CB 0.373 29.930 29.460 0.162 0.000 1.205 142 W HN 0.564 nan 8.180 nan 0.000 0.551 143 Y N 4.516 124.304 120.300 -0.854 0.000 2.328 143 Y HA 0.412 4.962 4.550 -0.000 0.000 0.337 143 Y C 1.091 176.215 175.900 -1.293 0.000 1.008 143 Y CA -0.789 56.834 58.100 -0.796 0.000 1.129 143 Y CB 1.043 39.216 38.460 -0.477 0.000 1.185 143 Y HN 0.480 nan 8.280 nan 0.000 0.476 144 G N 3.368 111.872 108.800 -0.492 0.000 2.616 144 G HA2 0.271 4.231 3.960 -0.000 0.000 0.268 144 G HA3 0.271 4.231 3.960 -0.000 0.000 0.268 144 G C -1.815 173.018 174.900 -0.111 0.000 1.213 144 G CA -1.376 43.624 45.100 -0.167 0.000 0.926 144 G HN 0.402 nan 8.290 nan 0.000 0.523 145 P HA -0.153 nan 4.420 nan 0.000 0.216 145 P C 1.647 178.941 177.300 -0.010 0.000 1.150 145 P CA 1.105 64.209 63.100 0.007 0.000 0.837 145 P CB 0.120 31.855 31.700 0.058 0.000 0.786 146 N N -1.111 117.581 118.700 -0.014 0.000 2.142 146 N HA -0.116 4.624 4.740 -0.000 0.000 0.186 146 N C 1.307 176.785 175.510 -0.054 0.000 1.023 146 N CA 1.681 54.712 53.050 -0.030 0.000 0.852 146 N CB -0.215 38.256 38.487 -0.026 0.000 0.998 146 N HN 0.041 nan 8.380 nan 0.000 0.424 147 T N 0.776 115.282 114.554 -0.081 0.000 2.746 147 T HA -0.108 4.242 4.350 -0.000 0.000 0.267 147 T C 1.944 176.625 174.700 -0.031 0.000 1.039 147 T CA 1.047 63.071 62.100 -0.127 0.000 1.142 147 T CB -0.523 68.164 68.868 -0.301 0.000 0.866 147 T HN 0.123 nan 8.240 nan 0.000 0.444 148 V N 1.488 121.430 119.914 0.045 0.000 2.343 148 V HA -0.125 3.995 4.120 -0.000 0.000 0.247 148 V C 2.645 178.727 176.094 -0.020 0.000 1.051 148 V CA 1.983 64.326 62.300 0.071 0.000 1.036 148 V CB -1.054 30.776 31.823 0.012 0.000 0.654 148 V HN 0.519 nan 8.190 nan 0.000 0.451 149 A N -0.864 121.935 122.820 -0.035 0.000 1.902 149 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 149 A C 2.106 179.649 177.584 -0.069 0.000 1.181 149 A CA 1.787 53.794 52.037 -0.051 0.000 0.623 149 A CB -0.554 18.426 19.000 -0.035 0.000 0.818 149 A HN 0.623 nan 8.150 nan 0.000 0.443 150 Q N -0.283 119.480 119.800 -0.062 0.000 2.124 150 Q HA -0.109 4.231 4.340 -0.000 0.000 0.202 150 Q C 2.325 178.289 176.000 -0.059 0.000 0.977 150 Q CA 1.556 57.319 55.803 -0.066 0.000 0.850 150 Q CB -0.772 27.925 28.738 -0.069 0.000 0.901 150 Q HN 0.497 nan 8.270 nan 0.000 0.429 151 V N 1.331 121.219 119.914 -0.043 0.000 2.295 151 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 151 V C 2.446 178.494 176.094 -0.076 0.000 1.049 151 V CA 1.369 63.655 62.300 -0.023 0.000 1.024 151 V CB -0.597 31.256 31.823 0.050 0.000 0.648 151 V HN 0.254 nan 8.190 nan 0.000 0.447 152 L N -0.140 120.980 121.223 -0.171 0.000 2.083 152 L HA -0.231 4.109 4.340 -0.000 0.000 0.209 152 L C 2.555 179.236 176.870 -0.314 0.000 1.083 152 L CA 1.977 56.575 54.840 -0.403 0.000 0.752 152 L CB -0.655 40.979 42.059 -0.709 0.000 0.899 152 L HN 0.334 nan 8.230 nan 0.000 0.433 153 K N 0.859 121.162 120.400 -0.160 0.000 2.020 153 K HA -0.239 4.081 4.320 -0.000 0.000 0.212 153 K C 2.109 178.690 176.600 -0.032 0.000 1.050 153 K CA 1.737 57.986 56.287 -0.064 0.000 0.929 153 K CB 0.001 32.470 32.500 -0.052 0.000 0.714 153 K HN 0.182 nan 8.250 nan 0.000 0.443 154 K N 0.383 120.769 120.400 -0.023 0.000 2.147 154 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 154 K C 2.126 178.786 176.600 0.100 0.000 1.049 154 K CA 1.221 57.519 56.287 0.018 0.000 0.936 154 K CB -0.062 32.457 32.500 0.030 0.000 0.722 154 K HN 0.208 nan 8.250 nan 0.000 0.446 155 L N 0.256 121.537 121.223 0.096 0.000 2.156 155 L HA -0.079 4.261 4.340 -0.000 0.000 0.208 155 L C 2.437 179.426 176.870 0.198 0.000 1.095 155 L CA 0.700 55.642 54.840 0.169 0.000 0.770 155 L CB -0.422 41.702 42.059 0.108 0.000 0.914 155 L HN 0.170 nan 8.230 nan 0.000 0.439 156 A N -0.449 122.489 122.820 0.197 0.000 2.119 156 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 156 A C 2.275 179.884 177.584 0.041 0.000 1.153 156 A CA 0.822 53.007 52.037 0.246 0.000 0.692 156 A CB -0.523 18.680 19.000 0.338 0.000 0.799 156 A HN 0.193 nan 8.150 nan 0.000 0.458 157 V N -1.030 118.864 119.914 -0.033 0.000 2.324 157 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 157 V C 2.175 178.096 176.094 -0.289 0.000 1.060 157 V CA 2.174 64.352 62.300 -0.204 0.000 1.042 157 V CB -1.039 30.576 31.823 -0.346 0.000 0.650 157 V HN 0.641 nan 8.190 nan 0.000 0.450 158 F N -0.182 119.678 119.950 -0.149 0.000 2.407 158 F HA 0.004 4.531 4.527 -0.000 0.000 0.299 158 F C 1.304 176.863 175.800 -0.402 0.000 1.097 158 F CA 0.908 58.808 58.000 -0.166 0.000 1.422 158 F CB -0.172 38.799 39.000 -0.049 0.000 1.067 158 F HN 0.143 nan 8.300 nan 0.000 0.539 159 D N 0.302 120.411 120.400 -0.485 0.000 2.517 159 D HA -0.009 4.631 4.640 -0.000 0.000 0.220 159 D C 1.394 177.572 176.300 -0.202 0.000 1.158 159 D CA 0.243 53.761 54.000 -0.802 0.000 0.992 159 D CB 0.353 40.746 40.800 -0.678 0.000 1.058 159 D HN 0.014 nan 8.370 nan 0.000 0.516 160 T N 2.116 116.637 114.554 -0.054 0.000 3.035 160 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 160 T C 1.435 176.238 174.700 0.172 0.000 1.109 160 T CA 0.554 62.688 62.100 0.056 0.000 1.119 160 T CB -0.306 68.607 68.868 0.075 0.000 0.900 160 T HN 0.528 nan 8.240 nan 0.000 0.503 161 W N 1.776 123.105 121.300 0.049 0.000 2.378 161 W HA 0.013 4.673 4.660 0.000 0.000 0.313 161 W C 2.389 179.025 176.519 0.195 0.000 1.197 161 W CA 1.397 58.813 57.345 0.119 0.000 1.304 161 W CB -0.698 28.838 29.460 0.127 0.000 1.148 161 W HN 0.204 nan 8.180 nan 0.000 0.494 162 S N -0.052 115.642 115.700 -0.011 0.000 2.395 162 S HA -0.076 4.394 4.470 -0.000 0.000 0.225 162 S C 0.943 175.466 174.600 -0.127 0.000 1.027 162 S CA 1.118 59.212 58.200 -0.176 0.000 0.965 162 S CB -0.655 62.522 63.200 -0.038 0.000 0.812 162 S HN 0.190 nan 8.310 nan 0.000 0.482 163 S N 1.234 116.908 115.700 -0.044 0.000 3.524 163 S HA -0.133 4.337 4.470 -0.000 0.000 0.377 163 S C -0.109 174.454 174.600 -0.062 0.000 0.949 163 S CA 0.088 58.261 58.200 -0.045 0.000 1.264 163 S CB -1.623 61.556 63.200 -0.034 0.000 0.918 163 S HN 0.375 nan 8.310 nan 0.000 0.517 164 L N 0.602 121.805 121.223 -0.034 0.000 2.399 164 L HA 0.698 5.038 4.340 -0.000 0.000 0.266 164 L C 0.591 177.437 176.870 -0.039 0.000 1.114 164 L CA -0.499 54.326 54.840 -0.025 0.000 0.804 164 L CB 0.984 43.059 42.059 0.026 0.000 1.146 164 L HN 0.403 nan 8.230 nan 0.000 0.451 165 A N 2.412 125.180 122.820 -0.086 0.000 2.288 165 A HA 0.669 4.989 4.320 -0.000 0.000 0.320 165 A C -0.647 176.918 177.584 -0.032 0.000 1.217 165 A CA -0.461 51.509 52.037 -0.112 0.000 0.840 165 A CB 1.039 19.884 19.000 -0.259 0.000 1.179 165 A HN 0.399 nan 8.150 nan 0.000 0.504 166 V N 3.437 123.362 119.914 0.019 0.000 2.357 166 V HA 0.295 4.415 4.120 -0.000 0.000 0.284 166 V C -0.497 175.626 176.094 0.048 0.000 1.018 166 V CA -0.356 61.987 62.300 0.073 0.000 0.841 166 V CB 1.002 32.905 31.823 0.133 0.000 0.991 166 V HN 0.963 nan 8.190 nan 0.000 0.437 167 H N 4.885 123.921 119.070 -0.056 0.000 2.511 167 H HA 0.638 5.194 4.556 -0.000 0.000 0.328 167 H C -0.708 174.594 175.328 -0.044 0.000 1.044 167 H CA -0.539 55.467 56.048 -0.071 0.000 1.212 167 H CB 1.244 30.939 29.762 -0.111 0.000 1.428 167 H HN 0.608 nan 8.280 nan 0.000 0.483 168 I N 4.774 125.085 120.570 -0.433 0.000 2.306 168 I HA 0.327 4.497 4.170 -0.000 0.000 0.288 168 I C 0.011 175.884 176.117 -0.408 0.000 1.036 168 I CA -0.595 60.528 61.300 -0.295 0.000 1.221 168 I CB 1.321 39.212 38.000 -0.182 0.000 1.385 168 I HN 0.687 nan 8.210 nan 0.000 0.472 169 A N 8.328 131.033 122.820 -0.192 0.000 2.415 169 A HA 0.579 4.899 4.320 -0.000 0.000 0.309 169 A C 0.276 177.847 177.584 -0.022 0.000 1.356 169 A CA -0.454 51.555 52.037 -0.047 0.000 0.998 169 A CB -0.030 19.044 19.000 0.125 0.000 1.145 169 A HN 0.562 nan 8.150 nan 0.000 0.545 170 M N 0.698 120.279 119.600 -0.031 0.000 2.219 170 M HA 0.239 4.719 4.480 -0.000 0.000 0.280 170 M C 0.866 177.190 176.300 0.041 0.000 1.189 170 M CA -0.110 55.189 55.300 -0.001 0.000 1.010 170 M CB -0.152 32.436 32.600 -0.021 0.000 1.422 170 M HN 0.813 nan 8.290 nan 0.000 0.504 171 D N 0.925 121.351 120.400 0.044 0.000 2.911 171 D HA -0.225 4.415 4.640 -0.000 0.000 0.227 171 D C -0.231 176.123 176.300 0.090 0.000 1.164 171 D CA 1.074 55.109 54.000 0.059 0.000 0.782 171 D CB -1.170 39.660 40.800 0.050 0.000 1.094 171 D HN 0.849 nan 8.370 nan 0.000 0.425 172 N N -1.347 117.419 118.700 0.109 0.000 2.678 172 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 172 N C -0.799 174.842 175.510 0.217 0.000 1.119 172 N CA 1.549 54.704 53.050 0.175 0.000 0.718 172 N CB -1.294 37.293 38.487 0.167 0.000 1.060 172 N HN 0.390 nan 8.380 nan 0.000 0.552 173 T N 0.234 114.895 114.554 0.178 0.000 2.879 173 T HA 0.437 4.787 4.350 -0.000 0.000 0.290 173 T C 0.154 174.978 174.700 0.208 0.000 0.993 173 T CA -0.510 61.704 62.100 0.190 0.000 0.975 173 T CB 2.879 71.826 68.868 0.131 0.000 0.981 173 T HN -0.102 nan 8.240 nan 0.000 0.439 174 V N 3.769 123.837 119.914 0.257 0.000 2.333 174 V HA 0.336 4.456 4.120 -0.000 0.000 0.274 174 V C 0.018 176.246 176.094 0.223 0.000 1.028 174 V CA -0.743 61.718 62.300 0.270 0.000 0.851 174 V CB 1.245 33.297 31.823 0.381 0.000 1.000 174 V HN 0.746 nan 8.190 nan 0.000 0.456 175 V N 6.857 126.867 119.914 0.159 0.000 2.348 175 V HA 0.215 4.335 4.120 -0.000 0.000 0.270 175 V C 1.169 177.322 176.094 0.099 0.000 1.037 175 V CA -0.162 62.206 62.300 0.114 0.000 0.872 175 V CB 1.057 32.930 31.823 0.083 0.000 1.002 175 V HN 0.882 nan 8.190 nan 0.000 0.464 176 M N 1.878 121.583 119.600 0.176 0.000 2.149 176 M HA -0.173 4.307 4.480 -0.000 0.000 0.261 176 M C 2.054 178.444 176.300 0.151 0.000 1.064 176 M CA 1.881 57.346 55.300 0.275 0.000 1.102 176 M CB -0.121 32.655 32.600 0.295 0.000 1.369 176 M HN 0.809 nan 8.290 nan 0.000 0.408 177 E N 0.794 121.045 120.200 0.086 0.000 2.110 177 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 177 E C 1.681 178.269 176.600 -0.020 0.000 0.988 177 E CA 1.313 57.739 56.400 0.042 0.000 0.804 177 E CB 0.083 29.804 29.700 0.034 0.000 0.745 177 E HN 0.532 nan 8.360 nan 0.000 0.458 178 E N 0.134 120.307 120.200 -0.045 0.000 2.110 178 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 178 E C 2.072 178.524 176.600 -0.247 0.000 0.988 178 E CA 0.934 57.271 56.400 -0.105 0.000 0.804 178 E CB 0.005 29.669 29.700 -0.059 0.000 0.745 178 E HN 0.343 nan 8.360 nan 0.000 0.458 179 I N 1.009 121.378 120.570 -0.335 0.000 2.179 179 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 179 I C 2.274 178.121 176.117 -0.450 0.000 1.088 179 I CA 1.392 62.384 61.300 -0.514 0.000 1.357 179 I CB -0.970 36.613 38.000 -0.695 0.000 1.051 179 I HN 0.095 nan 8.210 nan 0.000 0.409 180 R N 0.200 120.578 120.500 -0.204 0.000 2.081 180 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 180 R C 2.354 178.541 176.300 -0.188 0.000 1.131 180 R CA 1.276 57.311 56.100 -0.108 0.000 0.960 180 R CB -0.416 29.941 30.300 0.094 0.000 0.856 180 R HN 0.288 nan 8.270 nan 0.000 0.436 181 R N 0.910 121.323 120.500 -0.146 0.000 2.105 181 R HA -0.161 4.179 4.340 -0.000 0.000 0.239 181 R C 2.137 178.325 176.300 -0.186 0.000 1.135 181 R CA 1.295 57.318 56.100 -0.127 0.000 0.967 181 R CB -0.240 30.009 30.300 -0.084 0.000 0.861 181 R HN 0.138 nan 8.270 nan 0.000 0.442 182 L N -0.551 120.517 121.223 -0.258 0.000 2.131 182 L HA -0.062 4.278 4.340 -0.000 0.000 0.206 182 L C 1.790 178.418 176.870 -0.402 0.000 1.087 182 L CA 1.496 56.170 54.840 -0.277 0.000 0.767 182 L CB -0.043 41.863 42.059 -0.256 0.000 0.917 182 L HN 0.302 nan 8.230 nan 0.000 0.441 183 C N -0.932 117.976 119.300 -0.653 0.000 2.527 183 C HA 0.205 4.665 4.460 -0.000 0.000 0.280 183 C C 1.091 175.637 174.990 -0.740 0.000 1.353 183 C CA -0.718 57.691 59.018 -1.015 0.000 1.749 183 C CB -0.587 25.828 27.740 -2.209 0.000 2.088 183 C HN 0.218 nan 8.230 nan 0.000 0.508 184 R N 2.251 122.478 120.500 -0.455 0.000 2.449 184 R HA 0.078 4.418 4.340 -0.000 0.000 0.296 184 R C 1.326 177.552 176.300 -0.123 0.000 1.047 184 R CA 0.667 56.680 56.100 -0.145 0.000 1.018 184 R CB 0.380 30.663 30.300 -0.027 0.000 0.962 184 R HN 0.641 nan 8.270 nan 0.000 0.428 185 T N -1.951 112.564 114.554 -0.065 0.000 3.044 185 T HA 0.017 4.367 4.350 -0.000 0.000 0.255 185 T C 0.875 175.562 174.700 -0.021 0.000 1.073 185 T CA 0.417 62.486 62.100 -0.052 0.000 1.125 185 T CB 0.231 69.078 68.868 -0.035 0.000 0.908 185 T HN 0.561 nan 8.240 nan 0.000 0.480 186 S N -0.163 115.539 115.700 0.004 0.000 2.615 186 S HA 0.600 5.070 4.470 -0.000 0.000 0.269 186 S C -0.966 173.650 174.600 0.028 0.000 1.161 186 S CA -0.992 57.215 58.200 0.012 0.000 0.817 186 S CB 1.379 64.588 63.200 0.015 0.000 1.131 186 S HN 0.156 nan 8.310 nan 0.000 0.467 187 V N 2.395 122.323 119.914 0.023 0.000 2.540 187 V HA 0.236 4.356 4.120 -0.000 0.000 0.297 187 V C -2.104 174.012 176.094 0.037 0.000 1.024 187 V CA -0.731 61.587 62.300 0.030 0.000 1.105 187 V CB -0.524 31.312 31.823 0.021 0.000 0.938 187 V HN 0.765 nan 8.190 nan 0.000 0.482 188 P HA 0.101 nan 4.420 nan 0.000 0.261 188 P C -0.405 176.913 177.300 0.029 0.000 1.203 188 P CA -0.136 62.990 63.100 0.045 0.000 0.767 188 P CB 0.117 31.847 31.700 0.049 0.000 0.785 189 C N 4.307 123.623 119.300 0.026 0.000 2.303 189 C HA 0.657 5.117 4.460 -0.000 0.000 0.341 189 C C 0.913 175.912 174.990 0.015 0.000 1.244 189 C CA 0.154 59.184 59.018 0.019 0.000 1.765 189 C CB -1.100 26.651 27.740 0.019 0.000 2.379 189 C HN 0.653 nan 8.230 nan 0.000 0.530 217 S N -0.649 115.076 115.700 0.042 0.000 2.607 217 S HA 0.756 5.226 4.470 -0.000 0.000 0.273 217 S C -2.473 172.167 174.600 0.067 0.000 1.148 217 S CA -0.820 57.414 58.200 0.057 0.000 0.833 217 S CB 2.102 65.342 63.200 0.068 0.000 1.130 217 S HN 0.420 nan 8.310 nan 0.000 0.470 218 P HA 0.196 nan 4.420 nan 0.000 0.255 218 P C -0.570 176.841 177.300 0.185 0.000 1.248 218 P CA 0.402 63.569 63.100 0.112 0.000 0.807 218 P CB 0.178 31.945 31.700 0.111 0.000 1.150 219 W N 1.903 123.173 121.300 -0.049 0.000 2.830 219 W HA 0.354 5.014 4.660 -0.000 0.000 0.335 219 W C -1.078 175.389 176.519 -0.087 0.000 1.043 219 W CA -0.809 56.491 57.345 -0.074 0.000 1.239 219 W CB 1.636 31.051 29.460 -0.076 0.000 1.378 219 W HN -0.308 nan 8.180 nan 0.000 0.456 220 R N 5.426 125.708 120.500 -0.364 0.000 2.370 220 R HA 0.164 4.504 4.340 -0.000 0.000 0.309 220 R C -2.129 173.991 176.300 -0.299 0.000 1.059 220 R CA -1.359 54.574 56.100 -0.279 0.000 0.981 220 R CB 0.170 30.288 30.300 -0.303 0.000 0.972 220 R HN 0.067 nan 8.270 nan 0.000 0.437 221 P HA -0.135 nan 4.420 nan 0.000 0.261 221 P C -0.885 176.353 177.300 -0.102 0.000 1.173 221 P CA 0.196 63.275 63.100 -0.035 0.000 0.760 221 P CB 0.439 32.173 31.700 0.057 0.000 0.783 222 L N 5.491 126.615 121.223 -0.164 0.000 2.296 222 L HA 0.400 4.739 4.340 -0.000 0.000 0.286 222 L C -0.962 175.895 176.870 -0.022 0.000 1.023 222 L CA -0.384 54.377 54.840 -0.131 0.000 0.812 222 L CB 1.447 43.418 42.059 -0.147 0.000 1.223 222 L HN 0.026 nan 8.230 nan 0.000 0.421 223 V N 6.538 126.488 119.914 0.060 0.000 2.318 223 V HA 0.317 4.437 4.120 -0.000 0.000 0.271 223 V C -0.193 175.938 176.094 0.062 0.000 1.030 223 V CA -0.464 61.901 62.300 0.108 0.000 0.844 223 V CB 0.973 32.843 31.823 0.078 0.000 1.015 223 V HN 0.657 nan 8.190 nan 0.000 0.460 224 L N 7.668 128.907 121.223 0.028 0.000 2.264 224 L HA 0.629 4.969 4.340 -0.000 0.000 0.289 224 L C -0.666 176.220 176.870 0.026 0.000 1.044 224 L CA 0.195 55.041 54.840 0.011 0.000 0.807 224 L CB 0.971 42.962 42.059 -0.113 0.000 1.192 224 L HN 0.510 nan 8.230 nan 0.000 0.425 225 L N 6.690 127.924 121.223 0.019 0.000 2.362 225 L HA 0.557 4.897 4.340 -0.000 0.000 0.275 225 L C -0.750 176.103 176.870 -0.029 0.000 0.998 225 L CA -0.459 54.376 54.840 -0.009 0.000 0.820 225 L CB 1.885 43.946 42.059 0.003 0.000 1.270 225 L HN 0.522 nan 8.230 nan 0.000 0.415 226 I N 4.173 124.716 120.570 -0.045 0.000 2.437 226 I HA 0.327 4.497 4.170 -0.000 0.000 0.279 226 I C -2.373 173.728 176.117 -0.026 0.000 1.028 226 I CA -1.867 59.396 61.300 -0.062 0.000 1.142 226 I CB 1.558 39.448 38.000 -0.183 0.000 1.266 226 I HN 0.268 nan 8.210 nan 0.000 0.461 227 P HA 0.339 nan 4.420 nan 0.000 0.271 227 P C -0.892 176.420 177.300 0.021 0.000 1.216 227 P CA 0.047 63.152 63.100 0.007 0.000 0.771 227 P CB 0.725 32.426 31.700 0.002 0.000 0.864 228 L N 2.421 123.656 121.223 0.020 0.000 2.434 228 L HA 0.639 4.979 4.340 -0.000 0.000 0.260 228 L C -0.059 176.805 176.870 -0.009 0.000 0.983 228 L CA -0.914 53.927 54.840 0.002 0.000 0.820 228 L CB 2.700 44.749 42.059 -0.017 0.000 1.361 228 L HN 0.142 nan 8.230 nan 0.000 0.410 229 R N 1.933 122.417 120.500 -0.025 0.000 2.412 229 R HA 0.486 4.826 4.340 -0.000 0.000 0.304 229 R C -0.704 175.564 176.300 -0.054 0.000 1.066 229 R CA -0.203 55.890 56.100 -0.011 0.000 0.923 229 R CB 0.646 30.963 30.300 0.028 0.000 1.156 229 R HN 0.675 nan 8.270 nan 0.000 0.513 230 L N 2.742 123.910 121.223 -0.091 0.000 2.685 230 L HA 0.535 4.875 4.340 -0.000 0.000 0.233 230 L C 0.626 177.570 176.870 0.123 0.000 1.173 230 L CA 0.110 54.843 54.840 -0.177 0.000 0.961 230 L CB 0.356 42.227 42.059 -0.313 0.000 1.217 230 L HN 0.819 nan 8.230 nan 0.000 0.478 231 G N -0.373 108.491 108.800 0.107 0.000 2.328 231 G HA2 0.161 4.121 3.960 -0.000 0.000 0.295 231 G HA3 0.161 4.121 3.960 -0.000 0.000 0.295 231 G C -0.024 174.922 174.900 0.078 0.000 1.413 231 G CA -0.414 44.756 45.100 0.117 0.000 0.817 231 G HN -0.034 nan 8.290 nan 0.000 0.546 232 L N -2.080 119.182 121.223 0.066 0.000 2.049 232 L HA 0.260 4.600 4.340 -0.000 0.000 0.203 232 L C 1.808 178.704 176.870 0.043 0.000 1.074 232 L CA 2.300 57.170 54.840 0.051 0.000 0.749 232 L CB -0.622 41.463 42.059 0.042 0.000 0.907 232 L HN 0.753 nan 8.230 nan 0.000 0.439 233 T N -5.143 109.436 114.554 0.041 0.000 2.992 233 T HA 0.288 4.638 4.350 -0.000 0.000 0.255 233 T C 0.004 174.726 174.700 0.036 0.000 0.938 233 T CA -0.381 61.739 62.100 0.034 0.000 0.895 233 T CB 0.239 69.123 68.868 0.025 0.000 1.221 233 T HN 0.216 nan 8.240 nan 0.000 0.512 234 D N 0.937 121.362 120.400 0.042 0.000 2.340 234 D HA 0.482 5.122 4.640 -0.000 0.000 0.243 234 D C -0.722 175.614 176.300 0.060 0.000 0.988 234 D CA -0.939 53.087 54.000 0.044 0.000 0.959 234 D CB 1.640 42.463 40.800 0.039 0.000 1.226 234 D HN 0.305 nan 8.370 nan 0.000 0.509 235 I N 0.845 121.451 120.570 0.060 0.000 2.471 235 I HA 0.077 4.247 4.170 -0.000 0.000 0.286 235 I C -0.326 175.867 176.117 0.127 0.000 1.079 235 I CA -0.312 61.045 61.300 0.094 0.000 1.398 235 I CB 0.018 38.056 38.000 0.063 0.000 1.403 235 I HN 0.179 nan 8.210 nan 0.000 0.530 236 N N 6.383 125.211 118.700 0.213 0.000 2.411 236 N HA -0.058 4.682 4.740 -0.000 0.000 0.261 236 N C 0.965 176.530 175.510 0.091 0.000 1.248 236 N CA 0.089 53.218 53.050 0.133 0.000 0.885 236 N CB 0.588 39.123 38.487 0.079 0.000 1.062 236 N HN 0.598 nan 8.380 nan 0.000 0.471 237 E N 1.576 121.789 120.200 0.021 0.000 2.338 237 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 237 E C 1.222 177.808 176.600 -0.024 0.000 1.007 237 E CA 0.690 57.096 56.400 0.010 0.000 0.849 237 E CB -0.066 29.635 29.700 0.001 0.000 0.774 237 E HN 0.634 nan 8.360 nan 0.000 0.506 238 A N 1.056 123.816 122.820 -0.100 0.000 2.015 238 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 238 A C 1.413 178.911 177.584 -0.144 0.000 1.163 238 A CA 0.824 52.762 52.037 -0.165 0.000 0.646 238 A CB -0.616 18.219 19.000 -0.276 0.000 0.806 238 A HN 0.238 nan 8.150 nan 0.000 0.448 239 Y N -0.824 119.466 120.300 -0.016 0.000 2.544 239 Y HA 0.010 4.560 4.550 0.000 0.000 0.286 239 Y C 2.332 178.221 175.900 -0.018 0.000 1.141 239 Y CA 0.196 58.287 58.100 -0.015 0.000 1.299 239 Y CB -0.494 37.967 38.460 0.001 0.000 1.030 239 Y HN 0.098 nan 8.280 nan 0.000 0.543 240 V N -0.089 119.893 119.914 0.114 0.000 2.287 240 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 240 V C 2.347 178.446 176.094 0.008 0.000 1.053 240 V CA 2.285 64.611 62.300 0.044 0.000 1.027 240 V CB -0.362 31.468 31.823 0.011 0.000 0.646 240 V HN 0.244 nan 8.190 nan 0.000 0.447 241 E N 0.100 120.312 120.200 0.021 0.000 2.110 241 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 241 E C 2.177 178.845 176.600 0.113 0.000 0.988 241 E CA 1.782 58.209 56.400 0.045 0.000 0.804 241 E CB -0.351 29.383 29.700 0.056 0.000 0.745 241 E HN 0.613 nan 8.360 nan 0.000 0.458 242 T N 0.727 115.328 114.554 0.077 0.000 2.821 242 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 242 T C 1.655 176.409 174.700 0.090 0.000 1.046 242 T CA 1.058 63.200 62.100 0.070 0.000 1.139 242 T CB -0.283 68.615 68.868 0.050 0.000 0.871 242 T HN 0.119 nan 8.240 nan 0.000 0.454 243 L N 1.223 122.487 121.223 0.069 0.000 2.017 243 L HA -0.017 4.323 4.340 -0.000 0.000 0.208 243 L C 2.212 179.103 176.870 0.036 0.000 1.073 243 L CA 1.816 56.683 54.840 0.044 0.000 0.745 243 L CB -0.453 41.633 42.059 0.045 0.000 0.894 243 L HN 0.073 nan 8.230 nan 0.000 0.432 244 K N -1.369 118.975 120.400 -0.093 0.000 2.032 244 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 244 K C 2.141 178.628 176.600 -0.189 0.000 1.048 244 K CA 1.659 57.710 56.287 -0.393 0.000 0.927 244 K CB -0.406 31.596 32.500 -0.830 0.000 0.712 244 K HN 0.490 nan 8.250 nan 0.000 0.441 245 H N -0.275 118.730 119.070 -0.108 0.000 2.489 245 H HA -0.084 4.472 4.556 -0.000 0.000 0.293 245 H C 2.161 177.502 175.328 0.022 0.000 1.066 245 H CA 0.939 56.937 56.048 -0.084 0.000 1.305 245 H CB -0.155 29.556 29.762 -0.086 0.000 1.386 245 H HN 0.294 nan 8.280 nan 0.000 0.551 246 C N 0.308 119.696 119.300 0.146 0.000 2.419 246 C HA -0.140 4.320 4.460 -0.000 0.000 0.281 246 C C 2.261 177.244 174.990 -0.012 0.000 1.336 246 C CA 0.624 59.738 59.018 0.160 0.000 1.770 246 C CB -1.466 26.265 27.740 -0.016 0.000 1.929 246 C HN 0.367 nan 8.230 nan 0.000 0.509 247 F N -0.506 119.529 119.950 0.141 0.000 2.765 247 F HA 0.219 4.746 4.527 -0.000 0.000 0.302 247 F C 1.933 177.808 175.800 0.126 0.000 1.111 247 F CA 0.511 58.618 58.000 0.178 0.000 1.359 247 F CB -0.485 38.677 39.000 0.270 0.000 1.097 247 F HN 0.133 nan 8.300 nan 0.000 0.577 248 M N -0.568 119.068 119.600 0.060 0.000 2.383 248 M HA 0.223 4.703 4.480 -0.000 0.000 0.247 248 M C -0.032 176.299 176.300 0.052 0.000 1.117 248 M CA 0.266 55.360 55.300 -0.343 0.000 0.995 248 M CB 0.155 32.197 32.600 -0.930 0.000 1.480 248 M HN -0.083 nan 8.290 nan 0.000 0.485 249 M N 0.130 119.879 119.600 0.249 0.000 2.367 249 M HA 0.287 4.767 4.480 -0.000 0.000 0.339 249 M C -1.663 174.845 176.300 0.347 0.000 1.177 249 M CA -1.832 53.654 55.300 0.309 0.000 1.068 249 M CB 0.700 33.549 32.600 0.415 0.000 1.602 249 M HN -0.260 nan 8.290 nan 0.000 0.457 250 P HA -0.161 nan 4.420 nan 0.000 0.218 250 P C 0.531 178.015 177.300 0.308 0.000 1.146 250 P CA 1.362 64.624 63.100 0.270 0.000 0.813 250 P CB 0.173 31.997 31.700 0.206 0.000 0.778 251 Q N -1.494 118.532 119.800 0.378 0.000 2.360 251 Q HA 0.126 4.466 4.340 -0.000 0.000 0.202 251 Q C 0.374 176.662 176.000 0.479 0.000 0.915 251 Q CA 0.164 56.213 55.803 0.410 0.000 0.943 251 Q CB -0.360 28.612 28.738 0.390 0.000 1.064 251 Q HN 0.070 nan 8.270 nan 0.000 0.511 252 S N 0.702 116.677 115.700 0.459 0.000 2.544 252 S HA 0.052 4.522 4.470 -0.000 0.000 0.290 252 S C 0.625 175.341 174.600 0.193 0.000 1.276 252 S CA 0.121 58.493 58.200 0.287 0.000 1.075 252 S CB 0.333 63.710 63.200 0.295 0.000 0.849 252 S HN 0.342 nan 8.310 nan 0.000 0.494 253 L N 2.907 124.157 121.223 0.045 0.000 2.640 253 L HA 0.286 4.626 4.340 -0.000 0.000 0.230 253 L C 1.338 178.346 176.870 0.231 0.000 1.123 253 L CA 0.161 55.078 54.840 0.129 0.000 0.900 253 L CB -0.728 41.367 42.059 0.061 0.000 1.146 253 L HN 0.990 nan 8.230 nan 0.000 0.484 254 G N 0.343 109.205 108.800 0.103 0.000 2.615 254 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.218 254 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.218 254 G C -0.798 174.175 174.900 0.122 0.000 1.339 254 G CA -0.481 44.749 45.100 0.216 0.000 0.884 254 G HN -0.102 nan 8.290 nan 0.000 0.559 255 V N 0.756 120.899 119.914 0.381 0.000 2.760 255 V HA 0.673 4.793 4.120 -0.000 0.000 0.309 255 V C 0.547 176.974 176.094 0.556 0.000 1.077 255 V CA -0.114 62.391 62.300 0.342 0.000 0.910 255 V CB 1.637 33.643 31.823 0.304 0.000 1.008 255 V HN 1.206 nan 8.190 nan 0.000 0.424 256 I N 1.158 121.955 120.570 0.378 0.000 2.525 256 I HA 1.070 5.240 4.170 -0.000 0.000 0.301 256 I C 0.234 176.564 176.117 0.355 0.000 0.992 256 I CA -0.333 61.180 61.300 0.355 0.000 1.162 256 I CB 1.968 40.075 38.000 0.178 0.000 1.332 256 I HN 0.754 nan 8.210 nan 0.000 0.458 257 G N 2.165 111.204 108.800 0.397 0.000 2.523 257 G HA2 0.689 4.649 3.960 -0.000 0.000 0.291 257 G HA3 0.689 4.649 3.960 -0.000 0.000 0.291 257 G C -0.884 174.227 174.900 0.351 0.000 1.450 257 G CA -0.342 45.000 45.100 0.403 0.000 0.790 257 G HN 1.395 nan 8.290 nan 0.000 0.496 258 G N -0.588 108.397 108.800 0.308 0.000 2.316 258 G HA2 0.521 4.481 3.960 -0.000 0.000 0.468 258 G HA3 0.521 4.481 3.960 -0.000 0.000 0.468 258 G C -0.527 174.582 174.900 0.349 0.000 1.523 258 G CA -0.020 45.239 45.100 0.264 0.000 0.972 258 G HN 1.475 nan 8.290 nan 0.000 0.667 259 K N -0.016 120.474 120.400 0.150 0.000 4.722 259 K HA -0.083 4.237 4.320 -0.000 0.000 0.810 259 K C -2.926 173.411 176.600 -0.440 0.000 1.314 259 K CA 0.635 56.866 56.287 -0.092 0.000 1.472 259 K CB -0.402 32.085 32.500 -0.023 0.000 2.438 259 K HN 0.473 nan 8.250 nan 0.000 0.298 260 P HA 0.199 nan 4.420 nan 0.000 0.253 260 P C -0.940 175.983 177.300 -0.628 0.000 1.667 260 P CA -0.418 61.713 63.100 -1.615 0.000 1.118 260 P CB 0.070 30.460 31.700 -2.183 0.000 1.595 261 N N 0.786 119.302 118.700 -0.307 0.000 2.476 261 N HA 0.589 5.329 4.740 -0.000 0.000 0.276 261 N C -0.363 175.047 175.510 -0.166 0.000 1.204 261 N CA -0.750 52.202 53.050 -0.163 0.000 0.974 261 N CB 0.723 39.274 38.487 0.106 0.000 1.204 261 N HN 0.180 nan 8.380 nan 0.000 0.543 262 S N -1.059 114.552 115.700 -0.149 0.000 2.532 262 S HA 0.746 5.216 4.470 -0.000 0.000 0.299 262 S C -0.712 173.792 174.600 -0.160 0.000 1.105 262 S CA -1.117 57.014 58.200 -0.115 0.000 1.018 262 S CB 1.354 64.273 63.200 -0.468 0.000 1.021 262 S HN 0.742 nan 8.310 nan 0.000 0.483 263 A N 2.566 125.459 122.820 0.123 0.000 2.354 263 A HA 0.698 5.018 4.320 -0.000 0.000 0.269 263 A C -0.306 177.120 177.584 -0.264 0.000 1.109 263 A CA -0.415 51.629 52.037 0.011 0.000 0.800 263 A CB -0.050 19.060 19.000 0.183 0.000 1.045 263 A HN 0.993 nan 8.150 nan 0.000 0.489 264 H N -0.897 118.147 119.070 -0.044 0.000 2.865 264 H HA 0.464 5.020 4.556 -0.000 0.000 0.372 264 H C -1.692 173.470 175.328 -0.276 0.000 1.173 264 H CA -0.446 55.414 56.048 -0.314 0.000 1.147 264 H CB 1.701 30.861 29.762 -1.003 0.000 1.805 264 H HN 0.654 nan 8.280 nan 0.000 0.553 265 Y N 2.545 122.752 120.300 -0.155 0.000 2.491 265 Y HA 0.305 4.855 4.550 -0.000 0.000 0.334 265 Y C -1.586 174.273 175.900 -0.068 0.000 0.969 265 Y CA -2.026 56.044 58.100 -0.050 0.000 1.241 265 Y CB -0.398 38.103 38.460 0.069 0.000 1.105 265 Y HN 0.429 nan 8.280 nan 0.000 0.503 266 F N 7.369 127.447 119.950 0.213 0.000 2.472 266 F HA 0.211 4.738 4.527 0.000 0.000 0.364 266 F C 1.275 177.061 175.800 -0.022 0.000 1.090 266 F CA -0.324 57.757 58.000 0.134 0.000 1.188 266 F CB 0.615 39.799 39.000 0.308 0.000 1.105 266 F HN 0.558 nan 8.300 nan 0.000 0.536 267 I N -0.371 120.172 120.570 -0.044 0.000 4.139 267 I HA 0.668 4.838 4.170 -0.000 0.000 0.335 267 I C 0.750 176.896 176.117 0.049 0.000 1.327 267 I CA 0.057 61.309 61.300 -0.079 0.000 1.112 267 I CB 0.183 38.031 38.000 -0.253 0.000 1.058 267 I HN 0.602 nan 8.210 nan 0.000 0.396 268 G N 0.984 109.619 108.800 -0.276 0.000 2.348 268 G HA2 0.427 4.387 3.960 -0.000 0.000 0.296 268 G HA3 0.427 4.387 3.960 -0.000 0.000 0.296 268 G C -2.045 172.559 174.900 -0.492 0.000 1.258 268 G CA -0.158 44.685 45.100 -0.429 0.000 0.868 268 G HN 0.376 nan 8.290 nan 0.000 0.488 269 Y N -2.247 117.868 120.300 -0.309 0.000 2.624 269 Y HA 0.798 5.348 4.550 -0.000 0.000 0.334 269 Y C -1.671 174.229 175.900 0.001 0.000 1.155 269 Y CA -1.474 56.519 58.100 -0.179 0.000 1.046 269 Y CB 1.886 40.215 38.460 -0.219 0.000 1.316 269 Y HN 1.215 nan 8.280 nan 0.000 0.457 270 V N 3.611 123.519 119.914 -0.009 0.000 2.655 270 V HA 0.757 4.877 4.120 -0.000 0.000 0.301 270 V C 0.309 176.447 176.094 0.072 0.000 1.082 270 V CA 0.368 62.626 62.300 -0.070 0.000 0.899 270 V CB 0.900 32.672 31.823 -0.085 0.000 1.014 270 V HN 2.090 nan 8.190 nan 0.000 0.429 271 G N 6.346 115.222 108.800 0.125 0.000 2.591 271 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.298 271 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.298 271 G C 0.222 175.217 174.900 0.158 0.000 1.195 271 G CA 0.628 45.796 45.100 0.114 0.000 0.989 271 G HN 0.985 nan 8.290 nan 0.000 0.551 272 E N 2.617 122.853 120.200 0.060 0.000 2.496 272 E HA 0.306 4.656 4.350 -0.000 0.000 0.202 272 E C 0.375 176.994 176.600 0.031 0.000 1.021 272 E CA 0.293 56.716 56.400 0.038 0.000 1.015 272 E CB 0.491 30.197 29.700 0.009 0.000 1.102 272 E HN 0.656 nan 8.360 nan 0.000 0.452 273 E N 0.545 120.781 120.200 0.059 0.000 2.238 273 E HA 0.451 4.801 4.350 -0.000 0.000 0.267 273 E C -0.478 176.178 176.600 0.092 0.000 0.887 273 E CA -0.640 55.794 56.400 0.056 0.000 0.769 273 E CB 2.192 31.906 29.700 0.023 0.000 1.187 273 E HN -0.013 nan 8.360 nan 0.000 0.416 274 L N 3.026 124.306 121.223 0.095 0.000 2.350 274 L HA 0.458 4.798 4.340 -0.000 0.000 0.275 274 L C -0.148 176.844 176.870 0.203 0.000 1.099 274 L CA -0.596 54.308 54.840 0.107 0.000 0.808 274 L CB 0.520 42.639 42.059 0.101 0.000 1.149 274 L HN 0.377 nan 8.230 nan 0.000 0.442 275 I N 2.760 123.387 120.570 0.095 0.000 2.353 275 I HA 0.326 4.496 4.170 -0.000 0.000 0.293 275 I C -0.640 175.543 176.117 0.109 0.000 0.992 275 I CA -0.462 60.856 61.300 0.030 0.000 1.268 275 I CB 0.877 38.839 38.000 -0.065 0.000 1.387 275 I HN 0.480 nan 8.210 nan 0.000 0.478 276 Y N 4.485 124.739 120.300 -0.077 0.000 2.588 276 Y HA 0.763 5.313 4.550 -0.000 0.000 0.343 276 Y C -1.636 174.161 175.900 -0.171 0.000 1.065 276 Y CA -1.451 56.532 58.100 -0.194 0.000 1.038 276 Y CB 1.009 39.218 38.460 -0.420 0.000 1.297 276 Y HN 0.249 nan 8.280 nan 0.000 0.467 277 L N 2.772 124.024 121.223 0.047 0.000 2.309 277 L HA 0.415 4.755 4.340 -0.000 0.000 0.282 277 L C -0.825 176.275 176.870 0.383 0.000 1.036 277 L CA -0.593 54.311 54.840 0.106 0.000 0.806 277 L CB 1.406 43.560 42.059 0.159 0.000 1.220 277 L HN 0.726 nan 8.230 nan 0.000 0.429 278 D N 4.408 125.090 120.400 0.471 0.000 2.502 278 D HA 0.293 4.933 4.640 -0.000 0.000 0.249 278 D C -2.156 174.406 176.300 0.437 0.000 1.092 278 D CA -1.792 52.532 54.000 0.539 0.000 0.839 278 D CB 2.836 43.975 40.800 0.565 0.000 1.264 278 D HN 0.188 nan 8.370 nan 0.000 0.511 279 P HA 0.080 nan 4.420 nan 0.000 0.255 279 P C -0.193 176.720 177.300 -0.645 0.000 1.248 279 P CA 0.125 63.001 63.100 -0.374 0.000 0.807 279 P CB -0.086 31.282 31.700 -0.552 0.000 1.150 280 H N -0.118 118.826 119.070 -0.210 0.000 2.768 280 H HA 0.381 4.937 4.556 0.000 0.000 0.219 280 H C 0.091 175.383 175.328 -0.061 0.000 1.898 280 H CA 0.341 56.213 56.048 -0.293 0.000 1.313 280 H CB -0.520 29.196 29.762 -0.078 0.000 1.701 280 H HN -0.074 nan 8.280 nan 0.000 0.534 281 T N 0.442 114.983 114.554 -0.022 0.000 3.041 281 T HA 0.234 4.584 4.350 -0.000 0.000 0.321 281 T C -0.492 174.264 174.700 0.094 0.000 1.184 281 T CA -0.763 61.402 62.100 0.107 0.000 1.050 281 T CB 1.092 70.025 68.868 0.109 0.000 1.159 281 T HN 0.198 nan 8.240 nan 0.000 0.469 282 T N 5.247 119.891 114.554 0.149 0.000 2.733 282 T HA 0.475 4.825 4.350 -0.000 0.000 0.294 282 T C -0.311 174.400 174.700 0.018 0.000 0.956 282 T CA -0.459 61.707 62.100 0.110 0.000 0.987 282 T CB 0.880 69.799 68.868 0.085 0.000 0.920 282 T HN 0.551 nan 8.240 nan 0.000 0.470 283 Q N 3.160 122.940 119.800 -0.034 0.000 2.301 283 Q HA 0.396 4.736 4.340 -0.000 0.000 0.267 283 Q C -2.588 173.387 176.000 -0.042 0.000 1.035 283 Q CA -2.573 53.190 55.803 -0.067 0.000 0.856 283 Q CB 1.668 30.305 28.738 -0.169 0.000 1.337 283 Q HN 0.316 nan 8.270 nan 0.000 0.450 284 P HA -0.014 nan 4.420 nan 0.000 0.268 284 P C -1.040 176.268 177.300 0.013 0.000 1.204 284 P CA 0.102 63.197 63.100 -0.007 0.000 0.768 284 P CB 0.458 32.157 31.700 -0.001 0.000 0.842 285 A N 3.446 126.307 122.820 0.069 0.000 2.531 285 A HA 0.134 4.454 4.320 -0.000 0.000 0.236 285 A C 0.131 177.780 177.584 0.107 0.000 1.062 285 A CA 0.019 52.137 52.037 0.136 0.000 0.760 285 A CB -0.302 18.827 19.000 0.215 0.000 0.995 285 A HN 0.403 nan 8.150 nan 0.000 0.501 286 V N 3.892 123.894 119.914 0.147 0.000 2.432 286 V HA 0.125 4.245 4.120 -0.000 0.000 0.271 286 V C 0.659 176.826 176.094 0.122 0.000 1.046 286 V CA -0.160 62.227 62.300 0.145 0.000 0.945 286 V CB 0.646 32.618 31.823 0.249 0.000 0.992 286 V HN 1.039 nan 8.190 nan 0.000 0.471 287 E N 5.299 125.552 120.200 0.088 0.000 2.369 287 E HA 0.266 4.615 4.350 -0.000 0.000 0.255 287 E C -2.145 174.483 176.600 0.046 0.000 1.172 287 E CA -1.457 54.982 56.400 0.065 0.000 0.932 287 E CB 0.114 29.848 29.700 0.055 0.000 1.040 287 E HN 0.533 nan 8.360 nan 0.000 0.454 288 P HA -0.170 nan 4.420 nan 0.000 0.259 288 P C -0.945 176.356 177.300 0.003 0.000 1.120 288 P CA 0.806 63.910 63.100 0.007 0.000 0.759 288 P CB -0.109 31.596 31.700 0.008 0.000 0.704 289 T N 3.574 118.116 114.554 -0.020 0.000 2.919 289 T HA 0.137 4.487 4.350 -0.000 0.000 0.302 289 T C 0.383 175.066 174.700 -0.029 0.000 1.031 289 T CA -0.164 61.915 62.100 -0.035 0.000 1.127 289 T CB 0.519 69.350 68.868 -0.062 0.000 0.952 289 T HN 0.316 nan 8.240 nan 0.000 0.540 290 D N 1.054 121.442 120.400 -0.019 0.000 2.487 290 D HA 0.350 4.990 4.640 -0.000 0.000 0.262 290 D C 1.683 177.964 176.300 -0.032 0.000 1.130 290 D CA -0.259 53.738 54.000 -0.004 0.000 1.038 290 D CB 0.811 41.641 40.800 0.051 0.000 1.142 290 D HN 0.567 nan 8.370 nan 0.000 0.575 291 G N 0.451 109.236 108.800 -0.026 0.000 2.878 291 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.267 291 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.267 291 G C 1.222 176.084 174.900 -0.063 0.000 1.104 291 G CA 2.592 47.667 45.100 -0.040 0.000 0.746 291 G HN 0.690 nan 8.290 nan 0.000 0.696 292 C N -3.789 115.459 119.300 -0.086 0.000 4.491 292 C HA 0.584 5.044 4.460 -0.000 0.000 0.458 292 C C 0.830 175.589 174.990 -0.384 0.000 1.644 292 C CA -0.316 58.617 59.018 -0.141 0.000 2.151 292 C CB -0.753 26.945 27.740 -0.070 0.000 3.250 292 C HN 0.396 nan 8.230 nan 0.000 0.648 293 F N 3.503 123.129 119.950 -0.540 0.000 2.578 293 F HA 0.616 5.143 4.527 0.000 0.000 0.376 293 F C -0.429 175.183 175.800 -0.314 0.000 1.085 293 F CA -0.176 57.385 58.000 -0.732 0.000 1.260 293 F CB 0.338 39.114 39.000 -0.372 0.000 1.095 293 F HN 0.188 nan 8.300 nan 0.000 0.573 294 I N 7.828 127.798 120.570 -1.001 0.000 2.569 294 I HA 0.318 4.488 4.170 -0.000 0.000 0.290 294 I C -2.313 173.435 176.117 -0.614 0.000 1.088 294 I CA -2.158 58.810 61.300 -0.554 0.000 1.047 294 I CB 1.934 39.911 38.000 -0.039 0.000 1.237 294 I HN 0.408 nan 8.210 nan 0.000 0.421 295 P HA 0.121 nan 4.420 nan 0.000 0.265 295 P C -0.604 176.847 177.300 0.251 0.000 1.222 295 P CA 0.121 63.209 63.100 -0.020 0.000 0.767 295 P CB 0.614 32.382 31.700 0.112 0.000 0.801 296 D N 1.396 122.045 120.400 0.415 0.000 2.503 296 D HA -0.003 4.637 4.640 -0.000 0.000 0.218 296 D C 0.847 177.457 176.300 0.517 0.000 1.183 296 D CA -0.019 54.337 54.000 0.592 0.000 0.827 296 D CB -0.215 40.981 40.800 0.660 0.000 1.034 296 D HN 0.252 nan 8.370 nan 0.000 0.510 297 E N 0.607 121.048 120.200 0.402 0.000 2.153 297 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 297 E C 1.625 178.310 176.600 0.143 0.000 0.988 297 E CA 1.402 57.998 56.400 0.327 0.000 0.811 297 E CB 0.094 29.992 29.700 0.330 0.000 0.746 297 E HN 0.371 nan 8.360 nan 0.000 0.466 298 S N -0.155 115.539 115.700 -0.010 0.000 2.607 298 S HA -0.035 4.435 4.470 -0.000 0.000 0.224 298 S C 1.022 175.358 174.600 -0.441 0.000 0.969 298 S CA 0.242 58.305 58.200 -0.227 0.000 0.927 298 S CB -0.170 62.784 63.200 -0.410 0.000 0.772 298 S HN 0.115 nan 8.310 nan 0.000 0.533 299 F N 1.691 121.580 119.950 -0.101 0.000 2.639 299 F HA 0.416 4.943 4.527 -0.000 0.000 0.300 299 F C 0.770 176.197 175.800 -0.621 0.000 1.109 299 F CA -0.527 57.241 58.000 -0.387 0.000 1.335 299 F CB 0.078 38.795 39.000 -0.473 0.000 1.014 299 F HN 0.276 nan 8.300 nan 0.000 0.537 300 H N -0.726 118.335 119.070 -0.015 0.000 2.924 300 H HA 0.187 4.743 4.556 -0.000 0.000 0.333 300 H C -0.849 174.350 175.328 -0.215 0.000 0.979 300 H CA -0.990 54.895 56.048 -0.270 0.000 1.326 300 H CB 1.664 30.867 29.762 -0.932 0.000 1.600 300 H HN -0.025 nan 8.280 nan 0.000 0.520 301 C N 4.134 123.167 119.300 -0.444 0.000 2.555 301 C HA 0.109 4.569 4.460 -0.000 0.000 0.385 301 C C 1.455 176.047 174.990 -0.664 0.000 1.296 301 C CA -0.083 58.266 59.018 -1.114 0.000 1.757 301 C CB -0.538 26.135 27.740 -1.777 0.000 2.445 301 C HN 0.756 nan 8.230 nan 0.000 0.571 302 Q N 2.567 122.068 119.800 -0.498 0.000 2.352 302 Q HA 0.069 4.409 4.340 -0.000 0.000 0.212 302 Q C 0.468 176.288 176.000 -0.300 0.000 0.888 302 Q CA 0.213 55.851 55.803 -0.275 0.000 0.934 302 Q CB 0.215 28.901 28.738 -0.087 0.000 1.093 302 Q HN 1.025 nan 8.270 nan 0.000 0.523 303 H N 0.017 118.870 119.070 -0.361 0.000 2.660 303 H HA 0.323 4.879 4.556 -0.000 0.000 0.374 303 H C -2.450 172.683 175.328 -0.325 0.000 1.291 303 H CA -2.060 53.745 56.048 -0.405 0.000 1.437 303 H CB -0.827 28.573 29.762 -0.602 0.000 1.509 303 H HN -0.256 nan 8.280 nan 0.000 0.614 304 P HA 0.153 nan 4.420 nan 0.000 0.271 304 P C -2.584 174.800 177.300 0.139 0.000 1.220 304 P CA -1.130 61.982 63.100 0.019 0.000 0.768 304 P CB 0.100 31.835 31.700 0.057 0.000 0.848 305 P HA -0.007 nan 4.420 nan 0.000 0.264 305 P C -0.214 177.028 177.300 -0.096 0.000 1.193 305 P CA 0.041 63.062 63.100 -0.132 0.000 0.763 305 P CB 0.168 31.761 31.700 -0.179 0.000 0.810 306 C N 4.998 124.162 119.300 -0.227 0.000 2.657 306 C HA 0.223 4.683 4.460 -0.000 0.000 0.420 306 C C 1.101 175.741 174.990 -0.584 0.000 1.323 306 C CA 0.168 58.855 59.018 -0.551 0.000 1.894 306 C CB -1.005 25.988 27.740 -1.245 0.000 2.681 306 C HN 0.551 nan 8.230 nan 0.000 0.613 307 R N 2.549 122.866 120.500 -0.306 0.000 2.725 307 R HA 0.772 5.112 4.340 -0.000 0.000 0.277 307 R C -0.826 175.575 176.300 0.168 0.000 0.987 307 R CA -0.480 55.605 56.100 -0.025 0.000 0.901 307 R CB 1.706 32.005 30.300 -0.001 0.000 1.207 307 R HN 0.871 nan 8.270 nan 0.000 0.463 308 M N -1.222 118.549 119.600 0.286 0.000 2.575 308 M HA 0.518 4.998 4.480 -0.000 0.000 0.284 308 M C -0.908 175.470 176.300 0.130 0.000 1.253 308 M CA -0.919 54.512 55.300 0.218 0.000 0.861 308 M CB 2.223 34.987 32.600 0.275 0.000 1.733 308 M HN 0.236 nan 8.290 nan 0.000 0.462 309 S N 1.407 117.153 115.700 0.077 0.000 2.537 309 S HA 0.202 4.672 4.470 -0.000 0.000 0.286 309 S C 1.339 175.957 174.600 0.030 0.000 1.299 309 S CA -0.498 57.726 58.200 0.040 0.000 1.067 309 S CB 0.099 63.315 63.200 0.026 0.000 0.864 309 S HN 0.681 nan 8.310 nan 0.000 0.494 310 I N 2.285 122.859 120.570 0.007 0.000 2.248 310 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 310 I C 2.475 178.584 176.117 -0.014 0.000 1.107 310 I CA 1.485 62.770 61.300 -0.025 0.000 1.373 310 I CB -0.567 37.414 38.000 -0.031 0.000 1.055 310 I HN 0.767 nan 8.210 nan 0.000 0.418 311 A N 0.261 123.084 122.820 0.004 0.000 2.070 311 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 311 A C 2.098 179.693 177.584 0.020 0.000 1.159 311 A CA 1.422 53.467 52.037 0.013 0.000 0.656 311 A CB -0.472 18.536 19.000 0.014 0.000 0.800 311 A HN 0.499 nan 8.150 nan 0.000 0.453 312 E N -1.127 119.088 120.200 0.026 0.000 2.478 312 E HA 0.092 4.442 4.350 -0.000 0.000 0.194 312 E C -0.174 176.453 176.600 0.045 0.000 1.045 312 E CA -0.488 55.936 56.400 0.040 0.000 0.868 312 E CB 0.024 29.758 29.700 0.056 0.000 0.885 312 E HN 0.477 nan 8.360 nan 0.000 0.505 313 L N 2.381 123.614 121.223 0.017 0.000 2.477 313 L HA 0.037 4.377 4.340 -0.000 0.000 0.272 313 L C -0.138 176.746 176.870 0.024 0.000 1.157 313 L CA 0.200 55.039 54.840 -0.003 0.000 0.889 313 L CB 0.435 42.418 42.059 -0.126 0.000 1.158 313 L HN -0.148 nan 8.230 nan 0.000 0.473 314 D N 6.643 127.081 120.400 0.063 0.000 2.488 314 D HA 0.045 4.685 4.640 -0.000 0.000 0.238 314 D C -1.525 174.808 176.300 0.055 0.000 1.138 314 D CA -0.649 53.390 54.000 0.065 0.000 0.873 314 D CB 1.049 41.903 40.800 0.091 0.000 1.183 314 D HN 0.474 nan 8.370 nan 0.000 0.458 315 P HA -0.059 nan 4.420 nan 0.000 0.230 315 P C -0.045 177.278 177.300 0.038 0.000 1.158 315 P CA 0.300 63.421 63.100 0.035 0.000 0.769 315 P CB 0.278 32.004 31.700 0.043 0.000 0.807 316 S N 0.644 116.389 115.700 0.076 0.000 2.430 316 S HA 0.518 4.988 4.470 -0.000 0.000 0.289 316 S C 0.123 174.792 174.600 0.115 0.000 1.143 316 S CA -0.693 57.563 58.200 0.094 0.000 1.067 316 S CB -0.946 62.334 63.200 0.133 0.000 0.964 316 S HN 0.077 nan 8.310 nan 0.000 0.485 317 I N 1.409 122.028 120.570 0.083 0.000 3.191 317 I HA 0.966 5.136 4.170 -0.000 0.000 0.313 317 I C -0.979 175.180 176.117 0.070 0.000 1.193 317 I CA -1.517 59.843 61.300 0.099 0.000 0.968 317 I CB 1.916 39.962 38.000 0.076 0.000 1.262 317 I HN 0.572 nan 8.210 nan 0.000 0.456 318 A N 2.511 125.379 122.820 0.079 0.000 2.359 318 A HA 0.760 5.080 4.320 -0.000 0.000 0.303 318 A C -1.017 176.578 177.584 0.018 0.000 1.066 318 A CA -0.614 51.445 52.037 0.037 0.000 0.730 318 A CB 1.481 20.499 19.000 0.029 0.000 1.211 318 A HN 0.534 nan 8.150 nan 0.000 0.439 319 V N 1.892 121.781 119.914 -0.042 0.000 2.481 319 V HA 0.705 4.825 4.120 -0.000 0.000 0.286 319 V C 0.933 176.869 176.094 -0.262 0.000 1.042 319 V CA 0.140 62.342 62.300 -0.163 0.000 0.928 319 V CB 1.571 33.306 31.823 -0.146 0.000 0.986 319 V HN 1.111 nan 8.190 nan 0.000 0.462 320 G N 2.880 111.441 108.800 -0.399 0.000 2.448 320 G HA2 0.767 4.727 3.960 -0.000 0.000 0.324 320 G HA3 0.767 4.727 3.960 -0.000 0.000 0.324 320 G C -1.545 172.942 174.900 -0.689 0.000 1.203 320 G CA -0.361 44.534 45.100 -0.341 0.000 0.954 320 G HN 0.390 nan 8.290 nan 0.000 0.480 321 F N -0.108 119.809 119.950 -0.054 0.000 2.578 321 F HA 0.553 5.080 4.527 -0.000 0.000 0.311 321 F C -0.872 174.914 175.800 -0.024 0.000 1.094 321 F CA -0.925 57.022 58.000 -0.088 0.000 0.923 321 F CB 2.708 41.459 39.000 -0.415 0.000 1.230 321 F HN 0.440 nan 8.300 nan 0.000 0.450 322 F N 2.878 122.877 119.950 0.082 0.000 2.449 322 F HA 0.659 5.186 4.527 -0.000 0.000 0.342 322 F C -1.088 174.748 175.800 0.059 0.000 1.127 322 F CA -1.188 56.826 58.000 0.022 0.000 0.975 322 F CB 0.965 39.962 39.000 -0.004 0.000 1.146 322 F HN 0.447 nan 8.300 nan 0.000 0.444 323 C N 7.530 126.463 119.300 -0.611 0.000 2.362 323 C HA 0.306 4.766 4.460 -0.000 0.000 0.309 323 C C 1.371 176.000 174.990 -0.602 0.000 1.110 323 C CA -0.994 57.775 59.018 -0.414 0.000 1.485 323 C CB 0.472 28.200 27.740 -0.019 0.000 1.949 323 C HN 1.087 nan 8.230 nan 0.000 0.419 324 K N 1.811 121.777 120.400 -0.723 0.000 2.057 324 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 324 K C 1.093 177.631 176.600 -0.102 0.000 1.050 324 K CA 1.483 57.488 56.287 -0.470 0.000 0.935 324 K CB 0.228 32.633 32.500 -0.159 0.000 0.715 324 K HN 0.822 nan 8.250 nan 0.000 0.439 325 T N -3.252 111.170 114.554 -0.220 0.000 2.926 325 T HA 0.170 4.520 4.350 -0.000 0.000 0.289 325 T C 0.754 174.852 174.700 -1.004 0.000 1.054 325 T CA -0.854 61.004 62.100 -0.403 0.000 1.015 325 T CB 1.688 70.416 68.868 -0.232 0.000 1.167 325 T HN 0.196 nan 8.240 nan 0.000 0.526 326 E N 0.076 119.376 120.200 -1.500 0.000 2.160 326 E HA -0.210 4.140 4.350 -0.000 0.000 0.195 326 E C 1.033 177.237 176.600 -0.660 0.000 0.991 326 E CA 1.563 56.976 56.400 -1.645 0.000 0.810 326 E CB -0.121 28.886 29.700 -1.155 0.000 0.742 326 E HN 0.654 nan 8.360 nan 0.000 0.466 327 D N 0.683 120.833 120.400 -0.416 0.000 2.144 327 D HA -0.148 4.492 4.640 -0.000 0.000 0.199 327 D C 1.437 177.639 176.300 -0.164 0.000 0.984 327 D CA 0.957 54.823 54.000 -0.223 0.000 0.834 327 D CB -0.270 40.439 40.800 -0.152 0.000 0.955 327 D HN 0.245 nan 8.370 nan 0.000 0.465 328 D N -0.219 120.078 120.400 -0.172 0.000 2.117 328 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 328 D C 1.868 178.173 176.300 0.008 0.000 0.987 328 D CA 0.487 54.443 54.000 -0.072 0.000 0.829 328 D CB -0.405 40.336 40.800 -0.098 0.000 0.961 328 D HN 0.188 nan 8.370 nan 0.000 0.460 329 F N 2.267 122.097 119.950 -0.200 0.000 2.134 329 F HA -0.156 4.371 4.527 0.000 0.000 0.299 329 F C 1.887 177.708 175.800 0.034 0.000 1.097 329 F CA 1.130 59.098 58.000 -0.054 0.000 1.264 329 F CB -0.320 38.625 39.000 -0.092 0.000 1.001 329 F HN -0.152 nan 8.300 nan 0.000 0.479 330 N N 0.628 119.202 118.700 -0.211 0.000 2.120 330 N HA -0.214 4.526 4.740 -0.000 0.000 0.188 330 N C 1.639 177.030 175.510 -0.199 0.000 1.024 330 N CA 1.705 54.600 53.050 -0.258 0.000 0.852 330 N CB -0.909 37.479 38.487 -0.163 0.000 1.003 330 N HN 0.425 nan 8.380 nan 0.000 0.424 331 D N -0.311 120.023 120.400 -0.110 0.000 2.149 331 D HA -0.174 4.466 4.640 -0.000 0.000 0.198 331 D C 1.862 178.125 176.300 -0.062 0.000 0.990 331 D CA 0.892 54.851 54.000 -0.068 0.000 0.839 331 D CB -0.149 40.642 40.800 -0.015 0.000 0.948 331 D HN 0.358 nan 8.370 nan 0.000 0.460 332 W N 0.381 121.556 121.300 -0.209 0.000 2.358 332 W HA -0.177 4.483 4.660 0.000 0.000 0.303 332 W C 2.298 178.640 176.519 -0.294 0.000 1.208 332 W CA 1.318 58.528 57.345 -0.227 0.000 1.274 332 W CB -0.599 28.741 29.460 -0.199 0.000 1.138 332 W HN 0.059 nan 8.180 nan 0.000 0.515 333 C N 1.033 120.094 119.300 -0.399 0.000 2.413 333 C HA -0.266 4.194 4.460 -0.000 0.000 0.276 333 C C 2.840 177.553 174.990 -0.463 0.000 1.248 333 C CA 1.753 60.440 59.018 -0.552 0.000 1.742 333 C CB -1.507 25.945 27.740 -0.480 0.000 2.017 333 C HN 0.602 nan 8.230 nan 0.000 0.481 334 Q N 0.550 120.151 119.800 -0.332 0.000 2.167 334 Q HA -0.207 4.133 4.340 -0.000 0.000 0.202 334 Q C 1.769 177.605 176.000 -0.273 0.000 0.970 334 Q CA 1.466 57.118 55.803 -0.251 0.000 0.855 334 Q CB -0.488 28.147 28.738 -0.171 0.000 0.911 334 Q HN 0.700 nan 8.270 nan 0.000 0.438 335 Q N 0.575 120.176 119.800 -0.332 0.000 2.123 335 Q HA -0.058 4.282 4.340 -0.000 0.000 0.199 335 Q C 2.252 178.000 176.000 -0.420 0.000 0.966 335 Q CA 1.411 57.023 55.803 -0.319 0.000 0.845 335 Q CB 0.148 28.726 28.738 -0.268 0.000 0.907 335 Q HN 0.247 nan 8.270 nan 0.000 0.439 336 V N 1.380 120.907 119.914 -0.645 0.000 2.358 336 V HA -0.265 3.855 4.120 -0.000 0.000 0.246 336 V C 1.998 177.850 176.094 -0.404 0.000 1.047 336 V CA 1.758 63.691 62.300 -0.611 0.000 1.035 336 V CB -0.395 30.922 31.823 -0.843 0.000 0.658 336 V HN 0.291 nan 8.190 nan 0.000 0.452 337 K N 0.108 120.302 120.400 -0.344 0.000 2.057 337 K HA -0.210 4.110 4.320 -0.000 0.000 0.207 337 K C 2.275 178.747 176.600 -0.213 0.000 1.049 337 K CA 1.428 57.570 56.287 -0.241 0.000 0.931 337 K CB -0.230 32.151 32.500 -0.199 0.000 0.714 337 K HN 0.303 nan 8.250 nan 0.000 0.440 338 K N 1.390 121.659 120.400 -0.217 0.000 2.209 338 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 338 K C 1.573 178.045 176.600 -0.214 0.000 1.048 338 K CA 0.864 57.039 56.287 -0.186 0.000 0.940 338 K CB -0.037 32.364 32.500 -0.165 0.000 0.729 338 K HN 0.087 nan 8.250 nan 0.000 0.451 339 L N -1.150 119.916 121.223 -0.262 0.000 2.627 339 L HA 0.158 4.498 4.340 -0.000 0.000 0.233 339 L C 1.215 177.940 176.870 -0.243 0.000 1.144 339 L CA 0.824 55.488 54.840 -0.292 0.000 0.892 339 L CB -0.005 41.856 42.059 -0.330 0.000 1.039 339 L HN -0.154 nan 8.230 nan 0.000 0.442 340 S N -0.543 115.034 115.700 -0.204 0.000 2.763 340 S HA 0.363 4.833 4.470 -0.000 0.000 0.237 340 S C 0.422 174.941 174.600 -0.134 0.000 0.966 340 S CA -0.260 57.843 58.200 -0.162 0.000 1.017 340 S CB -0.363 62.750 63.200 -0.144 0.000 0.780 340 S HN 0.514 nan 8.310 nan 0.000 0.476 341 L N -0.484 120.652 121.223 -0.145 0.000 3.146 341 L HA 0.563 4.903 4.340 -0.000 0.000 0.229 341 L C -0.020 176.779 176.870 -0.118 0.000 2.007 341 L CA -0.841 53.929 54.840 -0.116 0.000 2.100 341 L CB -0.041 41.956 42.059 -0.102 0.000 2.137 341 L HN 0.245 nan 8.230 nan 0.000 0.564 342 L N -0.017 121.148 121.223 -0.098 0.000 7.213 342 L HA -0.290 4.050 4.340 -0.000 0.000 0.061 342 L C 1.065 177.900 176.870 -0.058 0.000 1.387 342 L CA 0.960 55.755 54.840 -0.075 0.000 1.628 342 L CB -1.186 40.816 42.059 -0.095 0.000 2.745 342 L HN 0.870 nan 8.230 nan 0.000 1.105 343 G N -0.314 108.462 108.800 -0.039 0.000 3.210 343 G HA2 0.467 4.427 3.960 -0.000 0.000 0.220 343 G HA3 0.467 4.427 3.960 -0.000 0.000 0.220 343 G C 0.448 175.322 174.900 -0.043 0.000 1.200 343 G CA 0.966 46.047 45.100 -0.031 0.000 0.834 343 G HN 1.358 nan 8.290 nan 0.000 0.524 344 G N -2.017 106.744 108.800 -0.066 0.000 2.379 344 G HA2 0.533 4.493 3.960 -0.000 0.000 0.609 344 G HA3 0.533 4.493 3.960 -0.000 0.000 0.609 344 G C -0.109 174.734 174.900 -0.095 0.000 1.484 344 G CA 0.100 45.154 45.100 -0.077 0.000 0.921 344 G HN 1.978 nan 8.290 nan 0.000 0.658 345 A N -0.222 122.535 122.820 -0.105 0.000 2.202 345 A HA 0.052 4.372 4.320 -0.000 0.000 0.597 345 A C 0.319 177.839 177.584 -0.107 0.000 0.318 345 A CA 0.819 52.794 52.037 -0.102 0.000 0.265 345 A CB -1.136 17.802 19.000 -0.102 0.000 3.467 345 A HN 2.083 nan 8.150 nan 0.000 0.477 346 L N 4.686 125.821 121.223 -0.147 0.000 2.477 346 L HA 0.277 4.617 4.340 -0.000 0.000 0.272 346 L C -1.636 175.223 176.870 -0.019 0.000 1.157 346 L CA -1.534 53.231 54.840 -0.125 0.000 0.889 346 L CB 0.715 42.601 42.059 -0.289 0.000 1.158 346 L HN 0.541 nan 8.230 nan 0.000 0.473 347 P HA -0.002 nan 4.420 nan 0.000 0.266 347 P C 0.364 177.668 177.300 0.006 0.000 1.195 347 P CA 0.182 63.201 63.100 -0.136 0.000 0.768 347 P CB 0.546 32.113 31.700 -0.222 0.000 0.838 348 M N 1.543 121.113 119.600 -0.049 0.000 2.509 348 M HA 0.240 4.720 4.480 -0.000 0.000 0.250 348 M C -0.052 176.358 176.300 0.183 0.000 1.132 348 M CA 0.846 56.212 55.300 0.111 0.000 1.080 348 M CB -0.368 32.249 32.600 0.029 0.000 1.408 348 M HN 0.211 nan 8.290 nan 0.000 0.484 349 F N -0.025 119.980 119.950 0.092 0.000 2.668 349 F HA 0.719 5.246 4.527 0.000 0.000 0.309 349 F C -1.086 174.752 175.800 0.063 0.000 1.117 349 F CA -1.437 56.618 58.000 0.091 0.000 0.951 349 F CB 1.023 40.102 39.000 0.133 0.000 1.323 349 F HN 0.005 nan 8.300 nan 0.000 0.451 350 E N 2.257 122.606 120.200 0.249 0.000 2.227 350 E HA 0.589 4.939 4.350 -0.000 0.000 0.268 350 E C -1.568 175.162 176.600 0.216 0.000 0.907 350 E CA -1.066 55.411 56.400 0.128 0.000 0.786 350 E CB 2.673 32.413 29.700 0.067 0.000 1.191 350 E HN 0.757 nan 8.360 nan 0.000 0.411 351 L N -0.084 121.214 121.223 0.126 0.000 2.317 351 L HA 0.741 5.081 4.340 -0.000 0.000 0.281 351 L C -0.213 176.701 176.870 0.074 0.000 1.024 351 L CA -1.125 53.795 54.840 0.134 0.000 0.810 351 L CB 1.304 43.420 42.059 0.095 0.000 1.240 351 L HN 0.452 nan 8.230 nan 0.000 0.427 352 V N -0.345 119.625 119.914 0.093 0.000 2.925 352 V HA 0.656 4.776 4.120 -0.000 0.000 0.311 352 V C 0.771 176.908 176.094 0.071 0.000 1.104 352 V CA -0.489 61.849 62.300 0.062 0.000 0.954 352 V CB 1.802 33.659 31.823 0.057 0.000 1.022 352 V HN 0.863 nan 8.190 nan 0.000 0.427 353 E N 2.473 122.704 120.200 0.051 0.000 2.047 353 E HA -0.036 4.314 4.350 -0.000 0.000 0.191 353 E C 0.734 177.368 176.600 0.057 0.000 0.987 353 E CA 2.183 58.617 56.400 0.057 0.000 0.799 353 E CB 0.075 29.798 29.700 0.039 0.000 0.752 353 E HN 0.951 nan 8.360 nan 0.000 0.449 354 Q N -2.473 117.352 119.800 0.042 0.000 2.565 354 Q HA 0.384 4.724 4.340 -0.000 0.000 0.294 354 Q C -0.013 176.002 176.000 0.025 0.000 1.005 354 Q CA -0.824 54.999 55.803 0.034 0.000 0.771 354 Q CB 1.376 30.129 28.738 0.025 0.000 1.486 354 Q HN 0.069 nan 8.270 nan 0.000 0.422 355 Q N -1.213 118.597 119.800 0.016 0.000 2.299 355 Q HA 0.176 4.516 4.340 -0.000 0.000 0.170 355 Q C -1.784 174.200 176.000 -0.026 0.000 0.664 355 Q CA -0.211 55.591 55.803 -0.002 0.000 0.895 355 Q CB 0.145 28.884 28.738 0.002 0.000 1.203 355 Q HN 0.579 nan 8.270 nan 0.000 0.382 356 P HA -0.139 nan 4.420 nan 0.000 0.109 356 P C 0.478 177.725 177.300 -0.089 0.000 0.656 356 P CA 0.949 64.019 63.100 -0.051 0.000 1.148 356 P CB -0.382 31.308 31.700 -0.016 0.000 1.562 357 S N 1.458 117.040 115.700 -0.196 0.000 2.370 357 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 357 S C 1.294 175.759 174.600 -0.224 0.000 1.033 357 S CA 1.572 59.610 58.200 -0.271 0.000 1.011 357 S CB -0.539 62.370 63.200 -0.485 0.000 0.852 357 S HN 0.671 nan 8.310 nan 0.000 0.457 358 H N -1.081 117.998 119.070 0.015 0.000 1.754 358 H HA 0.405 4.961 4.556 -0.000 0.000 0.125 358 H C -0.459 174.876 175.328 0.012 0.000 1.153 358 H CA 0.008 56.063 56.048 0.012 0.000 0.855 358 H CB 0.256 30.024 29.762 0.010 0.000 0.500 358 H HN 0.422 nan 8.280 nan 0.000 0.250 359 L N 1.184 122.460 121.223 0.089 0.000 2.588 359 L HA 0.748 5.088 4.340 -0.000 0.000 0.263 359 L C -0.651 176.249 176.870 0.049 0.000 0.935 359 L CA 0.016 54.911 54.840 0.092 0.000 0.891 359 L CB 1.785 43.929 42.059 0.141 0.000 1.318 359 L HN 0.434 nan 8.230 nan 0.000 0.409 360 A N 2.824 125.651 122.820 0.012 0.000 2.666 360 A HA 0.474 4.794 4.320 -0.000 0.000 0.221 360 A C 1.106 178.707 177.584 0.028 0.000 2.097 360 A CA 1.027 53.074 52.037 0.017 0.000 0.835 360 A CB -0.533 18.470 19.000 0.005 0.000 1.409 360 A HN 0.860 nan 8.150 nan 0.000 0.531 361 C N -2.319 116.991 119.300 0.017 0.000 3.115 361 C HA 0.373 4.833 4.460 -0.000 0.000 0.281 361 C C -1.834 173.158 174.990 0.003 0.000 2.312 361 C CA 0.319 59.345 59.018 0.013 0.000 1.650 361 C CB -0.735 27.011 27.740 0.010 0.000 1.514 361 C HN 0.633 nan 8.230 nan 0.000 0.707 362 P HA 0.402 nan 4.420 nan 0.000 0.298 362 P C -1.216 176.075 177.300 -0.015 0.000 1.365 362 P CA 0.629 63.724 63.100 -0.008 0.000 0.835 362 P CB 0.350 32.039 31.700 -0.018 0.000 0.948 363 D N 1.486 121.883 120.400 -0.005 0.000 2.704 363 D HA 0.042 4.682 4.640 -0.000 0.000 0.291 363 D C -1.001 175.302 176.300 0.005 0.000 1.610 363 D CA -0.138 53.858 54.000 -0.007 0.000 0.807 363 D CB 0.139 40.931 40.800 -0.012 0.000 1.233 363 D HN 0.046 nan 8.370 nan 0.000 0.445 364 V N 1.747 121.668 119.914 0.013 0.000 2.439 364 V HA 0.434 4.554 4.120 -0.000 0.000 0.282 364 V C 0.265 176.376 176.094 0.029 0.000 1.039 364 V CA -0.366 61.948 62.300 0.023 0.000 0.913 364 V CB 1.761 33.601 31.823 0.028 0.000 0.983 364 V HN 0.191 nan 8.190 nan 0.000 0.460 365 L N 4.505 125.748 121.223 0.033 0.000 2.333 365 L HA 0.608 4.948 4.340 -0.000 0.000 0.269 365 L C -0.540 176.359 176.870 0.049 0.000 1.010 365 L CA -0.734 54.131 54.840 0.041 0.000 0.818 365 L CB 2.204 44.285 42.059 0.037 0.000 1.306 365 L HN 0.620 nan 8.230 nan 0.000 0.430 366 N N 2.163 120.899 118.700 0.060 0.000 2.269 366 N HA 0.762 5.502 4.740 -0.000 0.000 0.304 366 N C -1.481 174.079 175.510 0.084 0.000 1.072 366 N CA -0.656 52.435 53.050 0.070 0.000 0.802 366 N CB 2.279 40.813 38.487 0.077 0.000 1.348 366 N HN 0.429 nan 8.380 nan 0.000 0.484 367 L N -1.372 119.904 121.223 0.088 0.000 2.493 367 L HA 0.766 5.106 4.340 -0.000 0.000 0.265 367 L C -0.836 176.088 176.870 0.089 0.000 0.954 367 L CA -0.818 54.092 54.840 0.116 0.000 0.844 367 L CB 2.024 44.149 42.059 0.111 0.000 1.302 367 L HN 0.534 nan 8.230 nan 0.000 0.405 368 S N 2.606 118.357 115.700 0.085 0.000 4.035 368 S HA -0.067 4.403 4.470 -0.000 0.000 0.339 368 S C -0.494 174.154 174.600 0.079 0.000 1.040 368 S CA 0.650 58.909 58.200 0.100 0.000 0.972 368 S CB -1.673 61.652 63.200 0.208 0.000 0.855 368 S HN 0.891 nan 8.310 nan 0.000 0.496 369 L N -0.571 120.681 121.223 0.048 0.000 2.333 369 L HA 0.884 5.224 4.340 -0.000 0.000 0.280 369 L C 0.165 177.043 176.870 0.014 0.000 1.004 369 L CA -1.040 53.822 54.840 0.036 0.000 0.820 369 L CB 1.204 43.288 42.059 0.040 0.000 1.247 369 L HN 0.140 nan 8.230 nan 0.000 0.416 370 D N 2.010 122.412 120.400 0.004 0.000 2.384 370 D HA 0.170 4.810 4.640 -0.000 0.000 0.244 370 D C 0.141 176.442 176.300 0.002 0.000 1.251 370 D CA -0.363 53.634 54.000 -0.005 0.000 0.961 370 D CB 0.567 41.360 40.800 -0.013 0.000 1.116 370 D HN 0.683 nan 8.370 nan 0.000 0.484 371 S N -0.925 114.774 115.700 -0.001 0.000 2.510 371 S HA 0.231 4.701 4.470 -0.000 0.000 0.279 371 S C 0.584 175.186 174.600 0.004 0.000 1.284 371 S CA -0.730 57.472 58.200 0.002 0.000 1.059 371 S CB 1.081 64.281 63.200 0.000 0.000 0.901 371 S HN 0.428 nan 8.310 nan 0.000 0.491 372 S N 1.711 117.415 115.700 0.007 0.000 2.470 372 S HA 0.092 4.562 4.470 -0.000 0.000 0.222 372 S C 0.272 174.880 174.600 0.013 0.000 1.024 372 S CA -0.029 58.177 58.200 0.009 0.000 0.931 372 S CB -0.524 62.681 63.200 0.009 0.000 0.791 372 S HN 0.885 nan 8.310 nan 0.000 0.513 373 D N 0.000 120.409 120.400 0.015 0.000 6.856 373 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 373 D CA 0.000 54.012 54.000 0.020 0.000 0.868 373 D CB 0.000 40.815 40.800 0.026 0.000 0.688 373 D HN 0.000 nan 8.370 nan 0.000 0.683