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 3otr_1_C DATA FIRST_RESID 1 DATA SEQUENCE MVVIKDIVAR EILDSRGNPT IEVDVSTEGG VFRAAVPSGA STGIYEALEL DATA SEQUENCE RDKDPKRYLG KGVLNAVEIV RQEIKPALLG KDPCDQKGID MLMVEQLDGT DATA SEQUENCE KNEWGYSKSK LGANAILGVS IACCRAGAAS KGLPLYKYIA TLAGKTIDKM DATA SEQUENCE VMPVPFFNVI NGGEHAGNGL ALQEFLIAPV GAPNIREAIR YGSETYHHLK DATA SEQUENCE NVIKNKYGLD ATNVGDEGGF APNVATAEEA LNLLVEAIKA AGYEGKIKIA DATA SEQUENCE FDAAASEFYK QDEKKYDLDY KCXXXXASKH LTGEKLKEVY EGWLKKYPII DATA SEQUENCE SVEDPFDQDD FASFSAFTKD VGEKTQVIGD DILVTNILRI EKALKDKACN DATA SEQUENCE CLLLKVNQIG SVTEAIEACL LAQKSGWGVQ VSHRSGETED SFIADLVVGL DATA SEQUENCE RCGQIKSGSP CRSERLCKYN QLMRIEESLG ADCVYAGESF RHPKRSHH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.012 0.000 0.988 1 M CB 0.000 32.596 32.600 -0.007 0.000 1.302 2 V N 3.198 123.102 119.914 -0.017 0.000 3.166 2 V HA 1.037 5.157 4.120 0.000 0.000 0.317 2 V C -0.596 175.492 176.094 -0.010 0.000 1.136 2 V CA -0.415 61.880 62.300 -0.008 0.000 1.035 2 V CB 1.690 33.511 31.823 -0.003 0.000 1.110 2 V HN 0.965 nan 8.190 nan 0.000 0.450 3 V N -1.501 118.413 119.914 -0.000 0.000 3.130 3 V HA 0.634 4.754 4.120 0.000 0.000 0.310 3 V C -0.321 175.778 176.094 0.008 0.000 1.158 3 V CA -1.004 61.295 62.300 -0.001 0.000 1.029 3 V CB 1.836 33.660 31.823 0.001 0.000 1.057 3 V HN 0.905 nan 8.190 nan 0.000 0.436 4 I N 2.177 122.750 120.570 0.005 0.000 2.436 4 I HA 0.270 4.440 4.170 0.000 0.000 0.289 4 I C 1.150 177.277 176.117 0.016 0.000 1.083 4 I CA 0.089 61.397 61.300 0.014 0.000 1.372 4 I CB 0.952 38.956 38.000 0.007 0.000 1.408 4 I HN 0.777 nan 8.210 nan 0.000 0.516 5 K N 3.040 123.454 120.400 0.024 0.000 2.334 5 K HA 0.127 4.447 4.320 0.000 0.000 0.195 5 K C -0.172 176.437 176.600 0.015 0.000 1.045 5 K CA 0.310 56.607 56.287 0.018 0.000 1.004 5 K CB 0.329 32.840 32.500 0.019 0.000 0.837 5 K HN 0.567 nan 8.250 nan 0.000 0.510 6 D N -0.624 119.788 120.400 0.020 0.000 2.720 6 D HA 0.329 4.969 4.640 0.000 0.000 0.239 6 D C -1.787 174.524 176.300 0.018 0.000 1.218 6 D CA -0.501 53.507 54.000 0.014 0.000 0.748 6 D CB 1.382 42.188 40.800 0.010 0.000 1.387 6 D HN -0.117 nan 8.370 nan 0.000 0.438 7 I N 1.811 122.387 120.570 0.011 0.000 2.548 7 I HA 0.510 4.680 4.170 0.000 0.000 0.287 7 I C -0.520 175.599 176.117 0.004 0.000 1.103 7 I CA -1.080 60.227 61.300 0.010 0.000 1.049 7 I CB 1.915 39.919 38.000 0.006 0.000 1.232 7 I HN 0.290 nan 8.210 nan 0.000 0.429 8 V N 2.384 122.300 119.914 0.003 0.000 2.962 8 V HA 1.032 5.152 4.120 0.000 0.000 0.313 8 V C -0.565 175.527 176.094 -0.004 0.000 1.099 8 V CA -0.499 61.800 62.300 -0.001 0.000 0.971 8 V CB 1.767 33.588 31.823 -0.002 0.000 1.028 8 V HN 0.824 nan 8.190 nan 0.000 0.430 9 A N 3.686 126.502 122.820 -0.007 0.000 2.423 9 A HA 1.071 5.391 4.320 0.000 0.000 0.304 9 A C -0.363 177.214 177.584 -0.012 0.000 1.104 9 A CA -0.791 51.239 52.037 -0.012 0.000 0.757 9 A CB 2.048 21.039 19.000 -0.015 0.000 1.313 9 A HN 1.424 nan 8.150 nan 0.000 0.423 10 R N 0.177 120.667 120.500 -0.016 0.000 2.795 10 R HA 0.689 5.029 4.340 0.000 0.000 0.268 10 R C -1.182 175.100 176.300 -0.029 0.000 1.041 10 R CA -0.775 55.316 56.100 -0.017 0.000 0.927 10 R CB 1.353 31.646 30.300 -0.011 0.000 1.235 10 R HN 0.620 nan 8.270 nan 0.000 0.463 11 E N 2.141 122.321 120.200 -0.033 0.000 2.092 11 E HA 0.359 4.709 4.350 0.000 0.000 0.271 11 E C -0.501 176.061 176.600 -0.063 0.000 0.919 11 E CA -0.798 55.564 56.400 -0.064 0.000 0.760 11 E CB 0.962 30.616 29.700 -0.077 0.000 1.106 11 E HN 0.507 nan 8.360 nan 0.000 0.408 12 I N 0.929 121.458 120.570 -0.069 0.000 3.133 12 I HA 0.518 4.688 4.170 0.000 0.000 0.311 12 I C -0.961 175.110 176.117 -0.077 0.000 1.072 12 I CA -1.312 59.958 61.300 -0.050 0.000 1.015 12 I CB 1.431 39.415 38.000 -0.027 0.000 1.233 12 I HN 0.351 nan 8.210 nan 0.000 0.473 13 L N 2.271 123.468 121.223 -0.043 0.000 2.309 13 L HA 0.383 4.723 4.340 0.000 0.000 0.282 13 L C -0.402 176.455 176.870 -0.022 0.000 1.036 13 L CA -0.783 54.033 54.840 -0.041 0.000 0.806 13 L CB 1.359 43.425 42.059 0.012 0.000 1.220 13 L HN 0.729 nan 8.230 nan 0.000 0.429 14 D N 0.306 120.691 120.400 -0.027 0.000 2.447 14 D HA 0.031 4.671 4.640 0.000 0.000 0.265 14 D C 1.085 177.386 176.300 0.002 0.000 1.250 14 D CA -0.306 53.686 54.000 -0.014 0.000 1.046 14 D CB 0.531 41.319 40.800 -0.020 0.000 1.095 14 D HN 0.485 nan 8.370 nan 0.000 0.555 15 S N -1.113 114.590 115.700 0.005 0.000 2.469 15 S HA -0.142 4.328 4.470 0.000 0.000 0.238 15 S C 1.459 176.067 174.600 0.013 0.000 0.998 15 S CA 0.466 58.673 58.200 0.011 0.000 0.957 15 S CB -0.398 62.809 63.200 0.013 0.000 0.764 15 S HN 0.495 nan 8.310 nan 0.000 0.514 16 R N 0.460 120.967 120.500 0.010 0.000 2.334 16 R HA 0.288 4.628 4.340 0.000 0.000 0.216 16 R C 1.358 177.677 176.300 0.032 0.000 0.905 16 R CA 0.406 56.516 56.100 0.017 0.000 1.064 16 R CB 0.106 30.412 30.300 0.010 0.000 1.046 16 R HN 0.569 nan 8.270 nan 0.000 0.508 17 G N 1.219 110.040 108.800 0.035 0.000 2.141 17 G HA2 -0.269 3.691 3.960 0.000 0.000 0.242 17 G HA3 -0.269 3.691 3.960 0.000 0.000 0.242 17 G C -0.414 174.535 174.900 0.082 0.000 0.982 17 G CA -0.220 44.917 45.100 0.063 0.000 0.662 17 G HN 0.399 nan 8.290 nan 0.000 0.527 18 N N 1.466 120.184 118.700 0.029 0.000 2.443 18 N HA 0.564 5.304 4.740 0.000 0.000 0.295 18 N C -2.773 172.666 175.510 -0.117 0.000 1.076 18 N CA -1.854 51.191 53.050 -0.009 0.000 0.919 18 N CB 1.893 40.379 38.487 -0.001 0.000 1.176 18 N HN 0.018 nan 8.380 nan 0.000 0.487 19 P HA 0.055 nan 4.420 nan 0.000 0.269 19 P C -0.563 176.630 177.300 -0.179 0.000 1.209 19 P CA 0.026 62.923 63.100 -0.338 0.000 0.776 19 P CB 0.989 32.337 31.700 -0.587 0.000 0.876 20 T N 1.517 115.989 114.554 -0.136 0.000 2.841 20 T HA 0.556 4.906 4.350 0.000 0.000 0.296 20 T C -1.043 173.610 174.700 -0.078 0.000 1.166 20 T CA -0.874 61.174 62.100 -0.087 0.000 1.007 20 T CB 0.684 69.517 68.868 -0.059 0.000 1.253 20 T HN 0.252 nan 8.240 nan 0.000 0.511 21 I N 1.750 122.285 120.570 -0.059 0.000 2.428 21 I HA 0.590 4.760 4.170 0.000 0.000 0.296 21 I C -0.270 175.823 176.117 -0.040 0.000 0.985 21 I CA -0.475 60.796 61.300 -0.049 0.000 1.260 21 I CB 1.082 39.056 38.000 -0.042 0.000 1.389 21 I HN 0.697 nan 8.210 nan 0.000 0.484 22 E N 5.767 125.947 120.200 -0.033 0.000 2.248 22 E HA 0.560 4.910 4.350 0.000 0.000 0.267 22 E C -1.870 174.717 176.600 -0.021 0.000 0.877 22 E CA -0.696 55.689 56.400 -0.025 0.000 0.759 22 E CB 2.307 31.995 29.700 -0.019 0.000 1.182 22 E HN 0.415 nan 8.360 nan 0.000 0.418 23 V N 3.202 123.106 119.914 -0.018 0.000 2.735 23 V HA 0.386 4.506 4.120 0.000 0.000 0.310 23 V C -1.067 175.031 176.094 0.005 0.000 1.061 23 V CA -0.907 61.386 62.300 -0.010 0.000 0.913 23 V CB 2.144 33.956 31.823 -0.018 0.000 1.005 23 V HN 0.687 nan 8.190 nan 0.000 0.428 24 D N 2.336 122.742 120.400 0.011 0.000 2.391 24 D HA 0.569 5.209 4.640 0.000 0.000 0.245 24 D C -0.804 175.521 176.300 0.041 0.000 1.069 24 D CA -0.117 53.898 54.000 0.025 0.000 0.831 24 D CB 2.234 43.036 40.800 0.004 0.000 1.204 24 D HN 0.229 nan 8.370 nan 0.000 0.503 25 V N 2.145 122.112 119.914 0.089 0.000 2.384 25 V HA 0.417 4.537 4.120 0.000 0.000 0.287 25 V C 0.033 176.227 176.094 0.167 0.000 1.020 25 V CA -0.486 61.876 62.300 0.103 0.000 0.850 25 V CB 1.659 33.538 31.823 0.093 0.000 0.987 25 V HN 0.463 nan 8.190 nan 0.000 0.436 26 S N 3.371 119.133 115.700 0.104 0.000 2.525 26 S HA 0.850 5.320 4.470 0.000 0.000 0.290 26 S C 0.174 174.842 174.600 0.113 0.000 1.152 26 S CA -0.576 57.683 58.200 0.099 0.000 1.072 26 S CB 1.899 65.118 63.200 0.032 0.000 1.027 26 S HN 0.994 nan 8.310 nan 0.000 0.500 27 T N -1.359 113.281 114.554 0.144 0.000 2.778 27 T HA 0.397 4.747 4.350 0.000 0.000 0.293 27 T C 0.444 175.197 174.700 0.088 0.000 1.144 27 T CA -0.874 61.295 62.100 0.116 0.000 1.010 27 T CB 1.013 69.970 68.868 0.149 0.000 1.325 27 T HN 0.466 nan 8.240 nan 0.000 0.515 28 E N 0.128 120.366 120.200 0.062 0.000 2.516 28 E HA 0.064 4.414 4.350 0.000 0.000 0.199 28 E C 1.587 178.219 176.600 0.053 0.000 1.069 28 E CA 1.007 57.432 56.400 0.041 0.000 0.876 28 E CB -0.800 28.915 29.700 0.025 0.000 0.843 28 E HN 0.860 nan 8.360 nan 0.000 0.530 29 G N 0.542 109.408 108.800 0.109 0.000 2.683 29 G HA2 0.356 4.316 3.960 0.000 0.000 0.213 29 G HA3 0.356 4.316 3.960 0.000 0.000 0.213 29 G C 0.691 175.644 174.900 0.089 0.000 1.142 29 G CA 0.336 45.522 45.100 0.143 0.000 0.793 29 G HN 0.663 nan 8.290 nan 0.000 0.534 30 G N -1.588 107.220 108.800 0.014 0.000 2.320 30 G HA2 0.263 4.223 3.960 0.000 0.000 0.274 30 G HA3 0.263 4.223 3.960 0.000 0.000 0.274 30 G C -1.593 173.068 174.900 -0.398 0.000 1.324 30 G CA -0.240 44.714 45.100 -0.244 0.000 0.957 30 G HN 0.598 nan 8.290 nan 0.000 0.481 31 V N 0.468 120.036 119.914 -0.577 0.000 2.435 31 V HA 0.732 4.852 4.120 0.000 0.000 0.290 31 V C -0.812 174.852 176.094 -0.717 0.000 1.030 31 V CA -0.395 61.648 62.300 -0.427 0.000 0.881 31 V CB 1.111 32.808 31.823 -0.210 0.000 0.983 31 V HN 0.565 nan 8.190 nan 0.000 0.445 32 F N 3.664 123.603 119.950 -0.018 0.000 2.477 32 F HA 0.624 5.151 4.527 0.000 0.000 0.335 32 F C 0.301 176.092 175.800 -0.015 0.000 1.130 32 F CA -0.530 57.461 58.000 -0.016 0.000 0.948 32 F CB 1.501 40.487 39.000 -0.023 0.000 1.154 32 F HN 0.326 nan 8.300 nan 0.000 0.439 33 R N 2.116 122.685 120.500 0.115 0.000 2.598 33 R HA 0.917 5.257 4.340 0.000 0.000 0.279 33 R C -1.314 175.022 176.300 0.060 0.000 0.984 33 R CA -0.743 55.394 56.100 0.061 0.000 0.999 33 R CB 1.536 31.852 30.300 0.025 0.000 1.114 33 R HN 0.811 nan 8.270 nan 0.000 0.493 34 A N 1.906 124.738 122.820 0.020 0.000 2.465 34 A HA 0.649 4.969 4.320 0.000 0.000 0.292 34 A C -1.636 175.931 177.584 -0.028 0.000 1.041 34 A CA -0.543 51.485 52.037 -0.015 0.000 0.718 34 A CB 1.654 20.615 19.000 -0.064 0.000 1.266 34 A HN 0.777 nan 8.150 nan 0.000 0.403 35 A N 1.636 124.442 122.820 -0.024 0.000 2.337 35 A HA 0.779 5.099 4.320 0.000 0.000 0.329 35 A C -0.487 177.075 177.584 -0.036 0.000 1.146 35 A CA -0.506 51.517 52.037 -0.024 0.000 0.800 35 A CB 1.126 20.122 19.000 -0.007 0.000 1.220 35 A HN 1.332 nan 8.150 nan 0.000 0.472 36 V N 3.907 123.797 119.914 -0.040 0.000 2.532 36 V HA 0.495 4.615 4.120 0.000 0.000 0.295 36 V C -1.885 174.194 176.094 -0.025 0.000 1.041 36 V CA -1.269 61.006 62.300 -0.041 0.000 0.926 36 V CB 1.513 33.308 31.823 -0.047 0.000 0.992 36 V HN 0.904 nan 8.190 nan 0.000 0.457 37 P HA 0.337 nan 4.420 nan 0.000 0.297 37 P C -0.451 176.838 177.300 -0.019 0.000 1.307 37 P CA -0.576 62.517 63.100 -0.011 0.000 0.773 37 P CB 0.814 32.515 31.700 0.002 0.000 1.265 38 S N -1.368 114.319 115.700 -0.022 0.000 2.585 38 S HA 0.530 5.000 4.470 0.000 0.000 0.273 38 S C 0.753 175.342 174.600 -0.018 0.000 1.339 38 S CA 0.385 58.572 58.200 -0.022 0.000 1.028 38 S CB 0.233 63.420 63.200 -0.023 0.000 0.906 38 S HN 0.777 nan 8.310 nan 0.000 0.528 39 G N 0.027 108.819 108.800 -0.012 0.000 3.187 39 G HA2 0.724 4.684 3.960 0.000 0.000 0.175 39 G HA3 0.724 4.684 3.960 0.000 0.000 0.175 39 G C -1.562 173.336 174.900 -0.002 0.000 1.112 39 G CA -0.082 45.014 45.100 -0.006 0.000 0.821 39 G HN 0.961 nan 8.290 nan 0.000 0.636 40 A N -0.545 122.275 122.820 0.001 0.000 2.393 40 A HA 0.637 4.957 4.320 0.000 0.000 0.306 40 A C 0.554 178.138 177.584 0.000 0.000 1.050 40 A CA 0.485 52.523 52.037 0.001 0.000 0.724 40 A CB 1.724 20.725 19.000 0.002 0.000 1.248 40 A HN 1.494 nan 8.150 nan 0.000 0.424 41 S N 0.360 116.060 115.700 -0.001 0.000 2.524 41 S HA 0.207 4.677 4.470 0.000 0.000 0.216 41 S C 0.695 175.293 174.600 -0.004 0.000 0.987 41 S CA 0.825 59.024 58.200 -0.001 0.000 0.909 41 S CB -0.360 62.840 63.200 0.000 0.000 0.781 41 S HN 1.624 nan 8.310 nan 0.000 0.521 42 T N -2.169 112.380 114.554 -0.008 0.000 2.912 42 T HA 0.775 5.125 4.350 0.000 0.000 0.299 42 T C -0.180 174.502 174.700 -0.030 0.000 1.052 42 T CA -0.184 61.905 62.100 -0.018 0.000 0.996 42 T CB 1.620 70.478 68.868 -0.017 0.000 1.070 42 T HN 0.932 nan 8.240 nan 0.000 0.465 43 G N 0.802 109.572 108.800 -0.051 0.000 2.343 43 G HA2 0.406 4.366 3.960 0.000 0.000 0.289 43 G HA3 0.406 4.366 3.960 0.000 0.000 0.289 43 G C -0.636 174.182 174.900 -0.137 0.000 1.295 43 G CA -0.349 44.697 45.100 -0.091 0.000 0.869 43 G HN 0.663 nan 8.290 nan 0.000 0.522 44 I N -0.986 119.425 120.570 -0.264 0.000 4.530 44 I HA 0.232 4.403 4.170 0.000 0.000 0.318 44 I C 1.539 177.457 176.117 -0.333 0.000 1.257 44 I CA 0.560 61.640 61.300 -0.367 0.000 1.301 44 I CB -0.053 37.561 38.000 -0.644 0.000 1.297 44 I HN 0.538 nan 8.210 nan 0.000 0.451 45 Y N 1.498 121.731 120.300 -0.112 0.000 2.524 45 Y HA 0.278 4.828 4.550 0.000 0.000 0.270 45 Y C 1.173 177.065 175.900 -0.013 0.000 1.094 45 Y CA -0.436 57.607 58.100 -0.095 0.000 1.276 45 Y CB -0.036 38.300 38.460 -0.206 0.000 1.130 45 Y HN 0.062 nan 8.280 nan 0.000 0.536 46 E N 0.510 120.778 120.200 0.115 0.000 2.312 46 E HA 0.532 4.882 4.350 0.000 0.000 0.259 46 E C -0.354 176.285 176.600 0.066 0.000 1.122 46 E CA -0.597 55.852 56.400 0.081 0.000 0.922 46 E CB 0.890 30.619 29.700 0.049 0.000 1.109 46 E HN 0.147 nan 8.360 nan 0.000 0.442 47 A N 1.817 124.672 122.820 0.059 0.000 2.363 47 A HA 0.386 4.706 4.320 0.000 0.000 0.270 47 A C -0.483 177.121 177.584 0.033 0.000 1.121 47 A CA -0.380 51.689 52.037 0.054 0.000 0.800 47 A CB 0.070 19.099 19.000 0.048 0.000 1.052 47 A HN 0.450 nan 8.150 nan 0.000 0.493 48 L N 2.317 123.557 121.223 0.028 0.000 2.309 48 L HA 0.358 4.698 4.340 0.000 0.000 0.282 48 L C 0.426 177.301 176.870 0.009 0.000 1.036 48 L CA -0.477 54.372 54.840 0.015 0.000 0.806 48 L CB 1.387 43.453 42.059 0.012 0.000 1.220 48 L HN 0.773 nan 8.230 nan 0.000 0.429 49 E N 1.798 122.000 120.200 0.003 0.000 2.392 49 E HA 0.233 4.583 4.350 0.000 0.000 0.259 49 E C -0.921 175.677 176.600 -0.003 0.000 1.108 49 E CA -0.630 55.768 56.400 -0.004 0.000 0.916 49 E CB 1.405 31.100 29.700 -0.008 0.000 0.989 49 E HN 0.180 nan 8.360 nan 0.000 0.432 50 L N 3.074 124.293 121.223 -0.007 0.000 2.301 50 L HA 0.256 4.596 4.340 0.000 0.000 0.278 50 L C -0.819 176.045 176.870 -0.009 0.000 1.022 50 L CA -0.214 54.623 54.840 -0.005 0.000 0.854 50 L CB 0.358 42.414 42.059 -0.004 0.000 1.226 50 L HN 0.323 nan 8.230 nan 0.000 0.429 51 R N 2.518 123.015 120.500 -0.005 0.000 2.643 51 R HA 0.336 4.676 4.340 0.000 0.000 0.272 51 R C 0.123 176.424 176.300 0.002 0.000 0.995 51 R CA -0.657 55.440 56.100 -0.005 0.000 1.032 51 R CB 1.175 31.474 30.300 -0.001 0.000 1.126 51 R HN 0.513 nan 8.270 nan 0.000 0.505 52 D N 1.287 121.691 120.400 0.006 0.000 2.323 52 D HA -0.031 4.609 4.640 0.000 0.000 0.209 52 D C 0.032 176.343 176.300 0.019 0.000 0.973 52 D CA 0.362 54.371 54.000 0.014 0.000 0.874 52 D CB 0.164 40.977 40.800 0.023 0.000 0.930 52 D HN 0.275 nan 8.370 nan 0.000 0.521 53 K N 0.917 121.330 120.400 0.021 0.000 3.012 53 K HA -0.187 4.133 4.320 0.000 0.000 0.259 53 K C -0.710 175.906 176.600 0.026 0.000 0.989 53 K CA 0.427 56.727 56.287 0.022 0.000 0.728 53 K CB -1.488 31.021 32.500 0.016 0.000 1.260 53 K HN 0.129 nan 8.250 nan 0.000 0.480 54 D N -0.277 120.144 120.400 0.035 0.000 2.467 54 D HA 0.189 4.829 4.640 0.000 0.000 0.220 54 D C -1.321 175.002 176.300 0.039 0.000 1.103 54 D CA -2.519 51.502 54.000 0.035 0.000 0.886 54 D CB 1.076 41.900 40.800 0.041 0.000 1.025 54 D HN -0.050 nan 8.370 nan 0.000 0.514 55 P HA -0.184 nan 4.420 nan 0.000 0.217 55 P C 0.643 177.956 177.300 0.022 0.000 1.148 55 P CA 1.087 64.203 63.100 0.027 0.000 0.828 55 P CB 0.333 32.044 31.700 0.019 0.000 0.783 56 K N -0.881 119.529 120.400 0.018 0.000 2.525 56 K HA 0.036 4.356 4.320 0.000 0.000 0.192 56 K C 1.170 177.771 176.600 0.001 0.000 1.029 56 K CA 0.124 56.414 56.287 0.006 0.000 1.029 56 K CB 0.161 32.664 32.500 0.004 0.000 0.814 56 K HN 0.060 nan 8.250 nan 0.000 0.503 57 R N -0.079 120.437 120.500 0.027 0.000 2.502 57 R HA 0.048 4.388 4.340 0.000 0.000 0.298 57 R C -1.114 175.268 176.300 0.137 0.000 1.018 57 R CA -0.504 55.619 56.100 0.039 0.000 0.899 57 R CB 0.525 30.872 30.300 0.079 0.000 1.181 57 R HN 0.077 nan 8.270 nan 0.000 0.444 58 Y N 4.760 125.064 120.300 0.006 0.000 3.825 58 Y HA -0.295 4.255 4.550 0.000 0.000 0.221 58 Y C 0.428 176.332 175.900 0.007 0.000 1.195 58 Y CA 1.153 59.257 58.100 0.007 0.000 1.699 58 Y CB -1.365 37.098 38.460 0.006 0.000 1.531 58 Y HN 0.783 nan 8.280 nan 0.000 0.640 59 L N -1.405 119.879 121.223 0.101 0.000 3.737 59 L HA -0.363 3.977 4.340 0.000 0.000 0.418 59 L C 1.450 178.364 176.870 0.074 0.000 1.216 59 L CA 1.120 56.003 54.840 0.071 0.000 0.915 59 L CB -1.649 40.450 42.059 0.066 0.000 1.834 59 L HN 0.967 nan 8.230 nan 0.000 0.943 60 G N -0.848 108.001 108.800 0.082 0.000 2.159 60 G HA2 -0.321 3.639 3.960 0.000 0.000 0.256 60 G HA3 -0.321 3.639 3.960 0.000 0.000 0.256 60 G C 0.642 175.577 174.900 0.057 0.000 0.977 60 G CA 0.577 45.714 45.100 0.062 0.000 0.652 60 G HN 0.518 nan 8.290 nan 0.000 0.531 61 K N 0.658 121.104 120.400 0.078 0.000 2.437 61 K HA 0.354 4.674 4.320 0.000 0.000 0.205 61 K C 1.556 178.143 176.600 -0.022 0.000 1.026 61 K CA 0.118 56.423 56.287 0.031 0.000 1.153 61 K CB 0.730 33.247 32.500 0.028 0.000 0.863 61 K HN 0.390 nan 8.250 nan 0.000 0.502 62 G N 0.846 109.654 108.800 0.014 0.000 2.664 62 G HA2 0.169 4.129 3.960 0.000 0.000 0.242 62 G HA3 0.169 4.129 3.960 0.000 0.000 0.242 62 G C 0.527 175.395 174.900 -0.054 0.000 1.225 62 G CA -0.327 44.746 45.100 -0.044 0.000 0.849 62 G HN 0.122 nan 8.290 nan 0.000 0.581 63 V N -0.239 119.630 119.914 -0.076 0.000 2.925 63 V HA 0.325 4.445 4.120 0.000 0.000 0.361 63 V C 1.465 177.538 176.094 -0.035 0.000 1.361 63 V CA -0.204 62.064 62.300 -0.053 0.000 1.184 63 V CB -0.463 31.318 31.823 -0.070 0.000 1.245 63 V HN 0.605 nan 8.190 nan 0.000 0.575 64 L N -0.119 121.094 121.223 -0.017 0.000 2.083 64 L HA -0.038 4.302 4.340 0.000 0.000 0.209 64 L C 2.550 179.418 176.870 -0.004 0.000 1.083 64 L CA 1.740 56.577 54.840 -0.004 0.000 0.752 64 L CB -0.557 41.510 42.059 0.013 0.000 0.899 64 L HN 0.427 nan 8.230 nan 0.000 0.433 65 N N 0.495 119.193 118.700 -0.003 0.000 2.120 65 N HA -0.151 4.589 4.740 0.000 0.000 0.188 65 N C 1.923 177.429 175.510 -0.006 0.000 1.024 65 N CA 1.577 54.626 53.050 -0.002 0.000 0.852 65 N CB -0.371 38.116 38.487 0.001 0.000 1.003 65 N HN 0.305 nan 8.380 nan 0.000 0.424 66 A N 0.910 123.723 122.820 -0.012 0.000 1.883 66 A HA -0.105 4.215 4.320 0.000 0.000 0.217 66 A C 2.518 180.093 177.584 -0.015 0.000 1.186 66 A CA 1.488 53.516 52.037 -0.015 0.000 0.624 66 A CB -0.914 18.073 19.000 -0.022 0.000 0.822 66 A HN 0.107 nan 8.150 nan 0.000 0.444 67 V N 0.268 120.172 119.914 -0.016 0.000 2.332 67 V HA -0.249 3.871 4.120 0.000 0.000 0.248 67 V C 2.609 178.698 176.094 -0.009 0.000 1.055 67 V CA 2.228 64.520 62.300 -0.014 0.000 1.038 67 V CB -0.703 31.111 31.823 -0.014 0.000 0.651 67 V HN 0.529 nan 8.190 nan 0.000 0.450 68 E N -0.278 119.919 120.200 -0.006 0.000 2.047 68 E HA -0.138 4.212 4.350 0.000 0.000 0.191 68 E C 2.336 178.933 176.600 -0.004 0.000 0.987 68 E CA 1.062 57.460 56.400 -0.003 0.000 0.799 68 E CB -0.266 29.434 29.700 -0.000 0.000 0.752 68 E HN 0.401 nan 8.360 nan 0.000 0.449 69 I N 1.134 121.701 120.570 -0.005 0.000 2.145 69 I HA -0.263 3.907 4.170 0.000 0.000 0.244 69 I C 2.567 178.679 176.117 -0.007 0.000 1.075 69 I CA 1.021 62.318 61.300 -0.006 0.000 1.332 69 I CB -1.369 36.628 38.000 -0.006 0.000 1.033 69 I HN -0.051 nan 8.210 nan 0.000 0.410 70 V N 0.742 120.650 119.914 -0.009 0.000 2.332 70 V HA -0.289 3.831 4.120 0.000 0.000 0.248 70 V C 2.757 178.847 176.094 -0.007 0.000 1.055 70 V CA 2.169 64.463 62.300 -0.010 0.000 1.038 70 V CB -0.842 30.974 31.823 -0.012 0.000 0.651 70 V HN 0.411 nan 8.190 nan 0.000 0.450 71 R N -0.539 119.957 120.500 -0.005 0.000 2.073 71 R HA -0.127 4.213 4.340 0.000 0.000 0.229 71 R C 2.367 178.665 176.300 -0.003 0.000 1.120 71 R CA 1.524 57.622 56.100 -0.004 0.000 0.967 71 R CB -0.071 30.227 30.300 -0.003 0.000 0.862 71 R HN 0.590 nan 8.270 nan 0.000 0.436 72 Q N -0.873 118.926 119.800 -0.003 0.000 2.204 72 Q HA -0.073 4.267 4.340 0.000 0.000 0.198 72 Q C 1.407 177.406 176.000 -0.003 0.000 0.946 72 Q CA 1.103 56.905 55.803 -0.002 0.000 0.859 72 Q CB 0.429 29.166 28.738 -0.001 0.000 0.946 72 Q HN 0.256 nan 8.270 nan 0.000 0.474 73 E N 0.137 120.334 120.200 -0.004 0.000 2.175 73 E HA 0.087 4.437 4.350 0.000 0.000 0.195 73 E C 1.729 178.324 176.600 -0.008 0.000 0.934 73 E CA 0.395 56.792 56.400 -0.005 0.000 0.870 73 E CB 0.300 29.997 29.700 -0.005 0.000 0.838 73 E HN 0.155 nan 8.360 nan 0.000 0.474 74 I N 0.860 121.424 120.570 -0.009 0.000 2.333 74 I HA -0.146 4.024 4.170 0.000 0.000 0.246 74 I C 2.371 178.482 176.117 -0.010 0.000 1.106 74 I CA 0.750 62.043 61.300 -0.012 0.000 1.411 74 I CB -0.161 37.830 38.000 -0.014 0.000 1.082 74 I HN 0.021 nan 8.210 nan 0.000 0.420 75 K N 1.508 121.904 120.400 -0.007 0.000 2.032 75 K HA -0.163 4.157 4.320 0.000 0.000 0.209 75 K C -0.500 176.098 176.600 -0.004 0.000 1.048 75 K CA 1.878 58.163 56.287 -0.004 0.000 0.927 75 K CB -1.217 31.282 32.500 -0.003 0.000 0.712 75 K HN 0.175 nan 8.250 nan 0.000 0.441 76 P HA -0.064 nan 4.420 nan 0.000 0.220 76 P C 0.731 178.028 177.300 -0.005 0.000 1.148 76 P CA 1.369 64.467 63.100 -0.004 0.000 0.803 76 P CB -0.064 31.634 31.700 -0.003 0.000 0.782 77 A N -1.303 121.512 122.820 -0.007 0.000 2.167 77 A HA 0.022 4.342 4.320 0.000 0.000 0.214 77 A C 1.874 179.452 177.584 -0.010 0.000 1.151 77 A CA 0.951 52.982 52.037 -0.009 0.000 0.735 77 A CB -1.051 17.942 19.000 -0.012 0.000 0.802 77 A HN 0.164 nan 8.150 nan 0.000 0.467 78 L N -0.857 120.361 121.223 -0.009 0.000 2.701 78 L HA 0.280 4.620 4.340 0.000 0.000 0.238 78 L C 0.032 176.899 176.870 -0.005 0.000 1.106 78 L CA -0.312 54.523 54.840 -0.009 0.000 0.898 78 L CB -0.054 41.999 42.059 -0.010 0.000 1.188 78 L HN 0.181 nan 8.230 nan 0.000 0.508 79 L N 1.048 122.269 121.223 -0.003 0.000 2.559 79 L HA 0.030 4.370 4.340 0.000 0.000 0.282 79 L C 1.490 178.359 176.870 -0.001 0.000 1.232 79 L CA 1.136 55.976 54.840 -0.000 0.000 0.885 79 L CB 0.067 42.126 42.059 0.000 0.000 1.131 79 L HN 0.424 nan 8.230 nan 0.000 0.498 80 G N 2.012 110.812 108.800 0.000 0.000 2.234 80 G HA2 -0.271 3.689 3.960 0.000 0.000 0.260 80 G HA3 -0.271 3.689 3.960 0.000 0.000 0.260 80 G C 0.405 175.303 174.900 -0.003 0.000 0.987 80 G CA -0.029 45.071 45.100 -0.001 0.000 0.625 80 G HN 0.561 nan 8.290 nan 0.000 0.532 81 K N 0.936 121.333 120.400 -0.005 0.000 2.185 81 K HA 0.356 4.676 4.320 0.000 0.000 0.271 81 K C -0.430 176.164 176.600 -0.010 0.000 1.013 81 K CA -0.521 55.761 56.287 -0.007 0.000 0.943 81 K CB 0.829 33.323 32.500 -0.009 0.000 0.998 81 K HN 0.162 nan 8.250 nan 0.000 0.468 82 D N 3.285 123.679 120.400 -0.010 0.000 2.371 82 D HA 0.028 4.668 4.640 0.000 0.000 0.256 82 D C -1.482 174.807 176.300 -0.019 0.000 1.193 82 D CA -2.071 51.920 54.000 -0.015 0.000 0.881 82 D CB 1.069 41.863 40.800 -0.009 0.000 1.143 82 D HN 0.209 nan 8.370 nan 0.000 0.473 83 P HA -0.055 nan 4.420 nan 0.000 0.230 83 P C 1.154 178.439 177.300 -0.026 0.000 1.158 83 P CA 0.322 63.391 63.100 -0.052 0.000 0.769 83 P CB 0.098 31.730 31.700 -0.113 0.000 0.807 84 C N -0.437 118.860 119.300 -0.005 0.000 2.456 84 C HA 0.026 4.486 4.460 0.000 0.000 0.279 84 C C 1.433 176.478 174.990 0.091 0.000 1.427 84 C CA 0.198 59.267 59.018 0.084 0.000 1.778 84 C CB -1.779 26.005 27.740 0.073 0.000 1.842 84 C HN 0.226 nan 8.230 nan 0.000 0.531 85 D N 0.831 121.253 120.400 0.038 0.000 2.600 85 D HA 0.047 4.687 4.640 0.000 0.000 0.226 85 D C 1.427 177.738 176.300 0.018 0.000 1.119 85 D CA 0.261 54.273 54.000 0.021 0.000 1.051 85 D CB 0.034 40.837 40.800 0.005 0.000 1.106 85 D HN 0.333 nan 8.370 nan 0.000 0.491 86 Q N 2.265 122.086 119.800 0.035 0.000 2.061 86 Q HA -0.179 4.161 4.340 0.000 0.000 0.204 86 Q C 1.769 177.768 176.000 -0.002 0.000 0.984 86 Q CA 1.652 57.471 55.803 0.026 0.000 0.846 86 Q CB 0.050 28.809 28.738 0.035 0.000 0.902 86 Q HN 0.364 nan 8.270 nan 0.000 0.421 87 K N -1.319 119.074 120.400 -0.011 0.000 2.097 87 K HA -0.077 4.243 4.320 0.000 0.000 0.205 87 K C 1.896 178.481 176.600 -0.025 0.000 1.050 87 K CA 1.218 57.492 56.287 -0.021 0.000 0.938 87 K CB -0.505 31.981 32.500 -0.023 0.000 0.718 87 K HN 0.372 nan 8.250 nan 0.000 0.442 88 G N 1.196 109.985 108.800 -0.020 0.000 2.418 88 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 88 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 88 G C 1.468 176.351 174.900 -0.028 0.000 1.158 88 G CA 0.770 45.856 45.100 -0.023 0.000 0.771 88 G HN 0.232 nan 8.290 nan 0.000 0.545 89 I N 0.769 121.326 120.570 -0.023 0.000 2.286 89 I HA -0.076 4.094 4.170 0.000 0.000 0.245 89 I C 2.249 178.343 176.117 -0.038 0.000 1.104 89 I CA 0.937 62.220 61.300 -0.027 0.000 1.397 89 I CB -0.189 37.799 38.000 -0.019 0.000 1.072 89 I HN 0.028 nan 8.210 nan 0.000 0.417 90 D N 0.754 121.131 120.400 -0.038 0.000 2.084 90 D HA -0.191 4.449 4.640 0.000 0.000 0.194 90 D C 2.116 178.369 176.300 -0.078 0.000 0.990 90 D CA 1.524 55.494 54.000 -0.050 0.000 0.826 90 D CB -0.192 40.584 40.800 -0.039 0.000 0.971 90 D HN 0.156 nan 8.370 nan 0.000 0.453 91 M N 0.164 119.714 119.600 -0.082 0.000 2.159 91 M HA -0.063 4.417 4.480 0.000 0.000 0.263 91 M C 1.991 178.219 176.300 -0.119 0.000 1.063 91 M CA 0.543 55.771 55.300 -0.120 0.000 1.110 91 M CB -0.643 31.900 32.600 -0.096 0.000 1.374 91 M HN 0.014 nan 8.290 nan 0.000 0.411 92 L N -0.253 120.923 121.223 -0.079 0.000 2.012 92 L HA -0.196 4.144 4.340 0.000 0.000 0.210 92 L C 2.152 178.979 176.870 -0.072 0.000 1.073 92 L CA 1.987 56.788 54.840 -0.065 0.000 0.748 92 L CB -0.508 41.525 42.059 -0.043 0.000 0.891 92 L HN 0.321 nan 8.230 nan 0.000 0.431 93 M N -2.222 117.336 119.600 -0.071 0.000 2.099 93 M HA -0.163 4.317 4.480 0.000 0.000 0.262 93 M C 2.067 178.314 176.300 -0.089 0.000 1.067 93 M CA 1.518 56.779 55.300 -0.065 0.000 1.124 93 M CB -0.371 32.198 32.600 -0.052 0.000 1.353 93 M HN 0.143 nan 8.290 nan 0.000 0.410 94 V N 0.460 120.291 119.914 -0.139 0.000 2.283 94 V HA -0.212 3.908 4.120 0.000 0.000 0.243 94 V C 1.969 177.850 176.094 -0.356 0.000 1.039 94 V CA 1.905 64.076 62.300 -0.216 0.000 1.016 94 V CB -0.695 30.966 31.823 -0.271 0.000 0.650 94 V HN 0.468 nan 8.190 nan 0.000 0.449 95 E N -0.890 119.053 120.200 -0.430 0.000 2.190 95 E HA -0.091 4.259 4.350 0.000 0.000 0.191 95 E C 2.213 178.738 176.600 -0.125 0.000 0.978 95 E CA 0.552 56.698 56.400 -0.423 0.000 0.839 95 E CB 0.073 29.541 29.700 -0.387 0.000 0.787 95 E HN 0.545 nan 8.360 nan 0.000 0.473 96 Q N 0.483 120.226 119.800 -0.095 0.000 2.225 96 Q HA 0.111 4.451 4.340 0.000 0.000 0.193 96 Q C 2.478 178.464 176.000 -0.024 0.000 0.990 96 Q CA 0.386 56.165 55.803 -0.039 0.000 0.841 96 Q CB -0.499 28.216 28.738 -0.037 0.000 0.941 96 Q HN 0.218 nan 8.270 nan 0.000 0.516 97 L N 1.378 122.583 121.223 -0.031 0.000 2.129 97 L HA -0.220 4.120 4.340 0.000 0.000 0.212 97 L C 2.111 178.976 176.870 -0.009 0.000 1.087 97 L CA 1.443 56.272 54.840 -0.018 0.000 0.757 97 L CB -0.309 41.737 42.059 -0.022 0.000 0.896 97 L HN 0.325 nan 8.230 nan 0.000 0.434 98 D N -1.060 119.333 120.400 -0.012 0.000 3.032 98 D HA 0.026 4.666 4.640 0.000 0.000 0.280 98 D C 1.615 177.943 176.300 0.047 0.000 1.381 98 D CA 1.323 55.331 54.000 0.013 0.000 1.068 98 D CB 0.492 41.298 40.800 0.010 0.000 1.148 98 D HN 0.158 nan 8.370 nan 0.000 0.401 99 G N 0.438 109.280 108.800 0.070 0.000 2.184 99 G HA2 -0.252 3.708 3.960 0.000 0.000 0.264 99 G HA3 -0.252 3.708 3.960 0.000 0.000 0.264 99 G C 0.451 175.504 174.900 0.256 0.000 0.975 99 G CA 0.990 46.204 45.100 0.190 0.000 0.642 99 G HN 0.496 nan 8.290 nan 0.000 0.536 100 T N 1.581 116.247 114.554 0.187 0.000 2.888 100 T HA 0.493 4.843 4.350 0.000 0.000 0.301 100 T C 0.374 175.162 174.700 0.146 0.000 1.001 100 T CA 0.976 63.153 62.100 0.129 0.000 1.147 100 T CB 1.046 69.966 68.868 0.086 0.000 0.931 100 T HN 0.979 nan 8.240 nan 0.000 0.541 101 K N 1.237 121.649 120.400 0.021 0.000 2.617 101 K HA 0.604 4.924 4.320 0.000 0.000 0.293 101 K C -1.096 175.461 176.600 -0.071 0.000 1.034 101 K CA -1.099 55.131 56.287 -0.095 0.000 0.884 101 K CB 1.361 33.608 32.500 -0.422 0.000 1.541 101 K HN 0.564 nan 8.250 nan 0.000 0.409 102 N N -0.465 118.195 118.700 -0.068 0.000 3.479 102 N HA 0.195 4.935 4.740 0.000 0.000 0.336 102 N C -0.106 175.380 175.510 -0.041 0.000 1.623 102 N CA -0.661 52.380 53.050 -0.014 0.000 0.759 102 N CB 0.256 38.780 38.487 0.060 0.000 2.016 102 N HN 0.627 nan 8.380 nan 0.000 0.637 103 E N -0.953 119.240 120.200 -0.012 0.000 2.204 103 E HA 0.008 4.358 4.350 0.000 0.000 0.194 103 E C 0.094 176.503 176.600 -0.318 0.000 0.989 103 E CA 1.203 57.487 56.400 -0.194 0.000 0.824 103 E CB -0.325 29.207 29.700 -0.280 0.000 0.756 103 E HN 0.604 nan 8.360 nan 0.000 0.477 104 W N 0.595 121.899 121.300 0.006 0.000 3.330 104 W HA 0.487 5.148 4.660 0.000 0.000 0.348 104 W C 0.752 177.285 176.519 0.023 0.000 1.205 104 W CA 0.521 57.901 57.345 0.058 0.000 1.841 104 W CB 0.409 29.992 29.460 0.205 0.000 1.084 104 W HN 0.151 nan 8.180 nan 0.000 0.665 105 G N -0.620 108.224 108.800 0.073 0.000 2.384 105 G HA2 -0.164 3.796 3.960 0.000 0.000 0.668 105 G HA3 -0.164 3.796 3.960 0.000 0.000 0.668 105 G C -1.411 173.453 174.900 -0.060 0.000 1.280 105 G CA -1.509 43.586 45.100 -0.009 0.000 0.992 105 G HN -0.101 nan 8.290 nan 0.000 0.512 106 Y N 1.171 121.509 120.300 0.063 0.000 2.465 106 Y HA 0.366 4.916 4.550 0.000 0.000 0.331 106 Y C 2.050 177.981 175.900 0.052 0.000 1.102 106 Y CA 0.820 58.948 58.100 0.046 0.000 1.358 106 Y CB 1.479 39.956 38.460 0.029 0.000 1.213 106 Y HN 0.772 nan 8.280 nan 0.000 0.525 107 S N 1.106 116.907 115.700 0.168 0.000 2.470 107 S HA 0.018 4.488 4.470 0.000 0.000 0.222 107 S C 0.739 175.396 174.600 0.096 0.000 1.024 107 S CA 0.253 58.518 58.200 0.109 0.000 0.931 107 S CB -0.187 63.053 63.200 0.067 0.000 0.791 107 S HN 0.788 nan 8.310 nan 0.000 0.513 108 K N 0.780 121.247 120.400 0.112 0.000 3.209 108 K HA -0.161 4.159 4.320 0.000 0.000 0.289 108 K C 1.080 177.706 176.600 0.043 0.000 1.191 108 K CA 0.730 57.059 56.287 0.070 0.000 0.851 108 K CB -2.360 30.171 32.500 0.052 0.000 1.242 108 K HN 0.701 nan 8.250 nan 0.000 0.480 109 S N 0.037 115.763 115.700 0.043 0.000 2.481 109 S HA -0.140 4.330 4.470 0.000 0.000 0.231 109 S C 1.691 176.303 174.600 0.021 0.000 0.996 109 S CA 1.095 59.311 58.200 0.026 0.000 0.942 109 S CB 0.151 63.365 63.200 0.023 0.000 0.768 109 S HN 0.467 nan 8.310 nan 0.000 0.520 110 K N 1.228 121.644 120.400 0.026 0.000 2.031 110 K HA 0.125 4.445 4.320 0.000 0.000 0.205 110 K C 1.946 178.553 176.600 0.012 0.000 1.049 110 K CA 1.197 57.496 56.287 0.019 0.000 0.939 110 K CB -0.199 32.316 32.500 0.024 0.000 0.717 110 K HN 0.404 nan 8.250 nan 0.000 0.438 111 L N -0.484 120.745 121.223 0.010 0.000 2.298 111 L HA 0.215 4.555 4.340 0.000 0.000 0.209 111 L C 0.579 177.448 176.870 -0.001 0.000 1.084 111 L CA 0.301 55.142 54.840 0.002 0.000 0.816 111 L CB 0.126 42.183 42.059 -0.003 0.000 0.967 111 L HN 0.496 nan 8.230 nan 0.000 0.460 112 G N -0.684 108.118 108.800 0.003 0.000 3.067 112 G HA2 -0.012 3.948 3.960 0.000 0.000 0.686 112 G HA3 -0.012 3.948 3.960 0.000 0.000 0.686 112 G C 0.419 175.317 174.900 -0.003 0.000 1.119 112 G CA -0.358 44.742 45.100 0.000 0.000 0.790 112 G HN 0.145 nan 8.290 nan 0.000 0.605 113 A N 2.122 124.943 122.820 0.001 0.000 2.019 113 A HA -0.060 4.261 4.320 0.000 0.000 0.219 113 A C 2.326 179.901 177.584 -0.015 0.000 1.164 113 A CA 2.287 54.323 52.037 -0.001 0.000 0.644 113 A CB -0.405 18.600 19.000 0.008 0.000 0.805 113 A HN 1.560 nan 8.150 nan 0.000 0.449 114 N N 1.086 119.776 118.700 -0.018 0.000 2.142 114 N HA -0.028 4.712 4.740 0.000 0.000 0.186 114 N C 1.651 177.142 175.510 -0.033 0.000 1.023 114 N CA 1.846 54.879 53.050 -0.028 0.000 0.852 114 N CB -0.957 37.513 38.487 -0.028 0.000 0.998 114 N HN 0.340 nan 8.380 nan 0.000 0.424 115 A N 1.358 124.162 122.820 -0.027 0.000 1.873 115 A HA 0.067 4.387 4.320 0.000 0.000 0.215 115 A C 2.447 180.011 177.584 -0.032 0.000 1.186 115 A CA 1.007 53.027 52.037 -0.028 0.000 0.616 115 A CB -0.743 18.245 19.000 -0.020 0.000 0.823 115 A HN 0.275 nan 8.150 nan 0.000 0.442 116 I N -0.921 119.630 120.570 -0.031 0.000 2.142 116 I HA -0.219 3.951 4.170 0.000 0.000 0.240 116 I C 2.438 178.525 176.117 -0.050 0.000 1.078 116 I CA 1.257 62.535 61.300 -0.036 0.000 1.343 116 I CB -0.290 37.692 38.000 -0.030 0.000 1.046 116 I HN 0.367 nan 8.210 nan 0.000 0.405 117 L N 1.245 122.435 121.223 -0.055 0.000 2.083 117 L HA -0.082 4.258 4.340 0.000 0.000 0.209 117 L C 2.319 179.121 176.870 -0.113 0.000 1.083 117 L CA 2.096 56.886 54.840 -0.084 0.000 0.752 117 L CB -1.183 40.830 42.059 -0.076 0.000 0.899 117 L HN 0.194 nan 8.230 nan 0.000 0.433 118 G N -1.116 107.632 108.800 -0.086 0.000 2.446 118 G HA2 -0.221 3.739 3.960 0.000 0.000 0.217 118 G HA3 -0.221 3.739 3.960 0.000 0.000 0.217 118 G C 1.516 176.369 174.900 -0.078 0.000 1.168 118 G CA 1.173 46.222 45.100 -0.085 0.000 0.771 118 G HN 0.331 nan 8.290 nan 0.000 0.551 119 V N 0.662 120.541 119.914 -0.060 0.000 2.307 119 V HA -0.162 3.958 4.120 0.000 0.000 0.245 119 V C 3.002 179.061 176.094 -0.059 0.000 1.045 119 V CA 2.142 64.414 62.300 -0.046 0.000 1.024 119 V CB -0.459 31.344 31.823 -0.035 0.000 0.651 119 V HN 0.482 nan 8.190 nan 0.000 0.449 120 S N -0.256 115.400 115.700 -0.074 0.000 2.374 120 S HA -0.194 4.276 4.470 0.000 0.000 0.227 120 S C 1.888 176.423 174.600 -0.109 0.000 1.037 120 S CA 2.002 60.156 58.200 -0.077 0.000 1.024 120 S CB -0.347 62.806 63.200 -0.078 0.000 0.861 120 S HN 0.529 nan 8.310 nan 0.000 0.456 121 I N 1.209 121.659 120.570 -0.199 0.000 2.286 121 I HA -0.056 4.114 4.170 0.000 0.000 0.245 121 I C 2.816 178.853 176.117 -0.132 0.000 1.104 121 I CA 0.911 62.023 61.300 -0.314 0.000 1.397 121 I CB -0.586 37.058 38.000 -0.593 0.000 1.072 121 I HN 0.363 nan 8.210 nan 0.000 0.417 122 A N 0.192 122.963 122.820 -0.081 0.000 1.908 122 A HA -0.248 4.072 4.320 0.000 0.000 0.218 122 A C 2.429 179.996 177.584 -0.029 0.000 1.181 122 A CA 1.978 54.012 52.037 -0.005 0.000 0.627 122 A CB -1.244 17.767 19.000 0.018 0.000 0.818 122 A HN 0.549 nan 8.150 nan 0.000 0.445 123 C N -1.917 117.354 119.300 -0.049 0.000 2.440 123 C HA -0.108 4.352 4.460 0.000 0.000 0.278 123 C C 2.931 177.864 174.990 -0.095 0.000 1.295 123 C CA 0.508 59.481 59.018 -0.075 0.000 1.738 123 C CB -1.769 25.947 27.740 -0.040 0.000 1.987 123 C HN 0.788 nan 8.230 nan 0.000 0.492 124 C N 1.121 120.414 119.300 -0.012 0.000 2.413 124 C HA -0.116 4.344 4.460 0.000 0.000 0.276 124 C C 2.972 177.931 174.990 -0.052 0.000 1.236 124 C CA 1.218 60.304 59.018 0.113 0.000 1.735 124 C CB -1.241 26.631 27.740 0.220 0.000 2.031 124 C HN 0.591 nan 8.230 nan 0.000 0.474 125 R N 0.451 120.900 120.500 -0.085 0.000 2.075 125 R HA -0.054 4.286 4.340 0.000 0.000 0.232 125 R C 2.467 178.352 176.300 -0.692 0.000 1.126 125 R CA 1.575 57.564 56.100 -0.184 0.000 0.963 125 R CB -0.481 29.847 30.300 0.048 0.000 0.858 125 R HN 0.614 nan 8.270 nan 0.000 0.435 126 A N 0.498 122.772 122.820 -0.910 0.000 1.933 126 A HA -0.075 4.245 4.320 0.000 0.000 0.218 126 A C 2.316 179.398 177.584 -0.838 0.000 1.175 126 A CA 1.732 52.898 52.037 -1.451 0.000 0.628 126 A CB -0.991 17.572 19.000 -0.729 0.000 0.814 126 A HN 0.478 nan 8.150 nan 0.000 0.444 127 G N -0.531 107.901 108.800 -0.614 0.000 2.404 127 G HA2 0.041 4.001 3.960 0.000 0.000 0.215 127 G HA3 0.041 4.001 3.960 0.000 0.000 0.215 127 G C 1.754 176.043 174.900 -1.019 0.000 1.174 127 G CA 1.311 46.023 45.100 -0.646 0.000 0.780 127 G HN 0.770 nan 8.290 nan 0.000 0.537 128 A N 1.182 123.264 122.820 -1.230 0.000 1.940 128 A HA 0.232 4.552 4.320 0.000 0.000 0.219 128 A C 2.786 180.099 177.584 -0.452 0.000 1.176 128 A CA 2.310 53.796 52.037 -0.918 0.000 0.631 128 A CB -0.728 17.991 19.000 -0.468 0.000 0.814 128 A HN 0.773 nan 8.150 nan 0.000 0.446 129 A N -0.998 121.576 122.820 -0.410 0.000 1.930 129 A HA -0.052 4.268 4.320 0.000 0.000 0.217 129 A C 2.446 179.938 177.584 -0.154 0.000 1.175 129 A CA 1.987 53.916 52.037 -0.181 0.000 0.627 129 A CB -0.892 18.094 19.000 -0.023 0.000 0.815 129 A HN 0.553 nan 8.150 nan 0.000 0.443 130 S N -0.486 115.067 115.700 -0.244 0.000 2.370 130 S HA -0.167 4.303 4.470 0.000 0.000 0.226 130 S C 1.944 176.475 174.600 -0.114 0.000 1.033 130 S CA 1.641 59.749 58.200 -0.153 0.000 1.011 130 S CB -0.225 62.868 63.200 -0.179 0.000 0.852 130 S HN 0.461 nan 8.310 nan 0.000 0.457 131 K N 0.145 120.451 120.400 -0.156 0.000 2.366 131 K HA 0.157 4.477 4.320 0.000 0.000 0.198 131 K C 1.555 178.120 176.600 -0.057 0.000 1.044 131 K CA 0.811 57.051 56.287 -0.078 0.000 0.973 131 K CB -0.659 31.819 32.500 -0.037 0.000 0.767 131 K HN 0.570 nan 8.250 nan 0.000 0.475 132 G N 1.302 110.055 108.800 -0.079 0.000 2.159 132 G HA2 -0.248 3.712 3.960 0.000 0.000 0.256 132 G HA3 -0.248 3.712 3.960 0.000 0.000 0.256 132 G C 0.001 174.868 174.900 -0.054 0.000 0.977 132 G CA 0.044 45.115 45.100 -0.048 0.000 0.652 132 G HN 0.204 nan 8.290 nan 0.000 0.531 133 L N 1.699 122.877 121.223 -0.075 0.000 2.334 133 L HA 0.475 4.815 4.340 0.000 0.000 0.277 133 L C -1.529 175.262 176.870 -0.132 0.000 1.075 133 L CA -2.280 52.512 54.840 -0.081 0.000 0.804 133 L CB 1.208 43.262 42.059 -0.009 0.000 1.174 133 L HN -0.086 nan 8.230 nan 0.000 0.438 134 P HA 0.005 nan 4.420 nan 0.000 0.272 134 P C 0.578 177.697 177.300 -0.302 0.000 1.223 134 P CA -0.498 62.416 63.100 -0.310 0.000 0.784 134 P CB 0.995 32.323 31.700 -0.621 0.000 0.923 135 L N 3.751 124.903 121.223 -0.119 0.000 2.021 135 L HA -0.265 4.075 4.340 0.000 0.000 0.215 135 L C 2.528 179.411 176.870 0.022 0.000 1.074 135 L CA 2.141 56.995 54.840 0.023 0.000 0.760 135 L CB -1.895 40.227 42.059 0.105 0.000 0.889 135 L HN 0.481 nan 8.230 nan 0.000 0.433 136 Y N -1.251 119.064 120.300 0.026 0.000 2.165 136 Y HA -0.207 4.343 4.550 0.000 0.000 0.286 136 Y C 2.276 178.182 175.900 0.011 0.000 1.155 136 Y CA 1.667 59.760 58.100 -0.011 0.000 1.164 136 Y CB -1.201 37.246 38.460 -0.023 0.000 0.978 136 Y HN 0.122 nan 8.280 nan 0.000 0.513 137 K N -0.443 119.802 120.400 -0.258 0.000 2.103 137 K HA -0.153 4.167 4.320 0.000 0.000 0.204 137 K C 2.052 178.641 176.600 -0.019 0.000 1.052 137 K CA 1.407 57.631 56.287 -0.104 0.000 0.945 137 K CB -0.565 31.823 32.500 -0.186 0.000 0.722 137 K HN 0.442 nan 8.250 nan 0.000 0.443 138 Y N 1.947 122.171 120.300 -0.126 0.000 2.165 138 Y HA -0.226 4.324 4.550 0.000 0.000 0.286 138 Y C 1.924 177.803 175.900 -0.036 0.000 1.155 138 Y CA 1.355 59.411 58.100 -0.074 0.000 1.164 138 Y CB -0.073 38.341 38.460 -0.076 0.000 0.978 138 Y HN -0.063 nan 8.280 nan 0.000 0.513 139 I N 0.089 120.617 120.570 -0.070 0.000 2.286 139 I HA -0.338 3.832 4.170 0.000 0.000 0.248 139 I C 2.661 178.699 176.117 -0.131 0.000 1.115 139 I CA 1.118 62.346 61.300 -0.121 0.000 1.392 139 I CB -0.696 37.284 38.000 -0.033 0.000 1.065 139 I HN 0.360 nan 8.210 nan 0.000 0.418 140 A N 0.962 123.736 122.820 -0.076 0.000 1.902 140 A HA -0.226 4.094 4.320 0.000 0.000 0.217 140 A C 2.470 180.001 177.584 -0.090 0.000 1.181 140 A CA 2.351 54.355 52.037 -0.055 0.000 0.623 140 A CB -1.172 17.824 19.000 -0.007 0.000 0.818 140 A HN 0.528 nan 8.150 nan 0.000 0.443 141 T N -1.417 113.059 114.554 -0.130 0.000 2.788 141 T HA -0.073 4.277 4.350 0.000 0.000 0.268 141 T C 1.778 176.370 174.700 -0.180 0.000 1.044 141 T CA 1.479 63.497 62.100 -0.136 0.000 1.139 141 T CB -0.569 68.222 68.868 -0.130 0.000 0.867 141 T HN 0.304 nan 8.240 nan 0.000 0.454 142 L N 0.582 121.639 121.223 -0.277 0.000 2.201 142 L HA 0.187 4.527 4.340 0.000 0.000 0.212 142 L C 3.012 179.803 176.870 -0.131 0.000 1.105 142 L CA 1.065 55.761 54.840 -0.240 0.000 0.775 142 L CB -0.478 41.399 42.059 -0.304 0.000 0.913 142 L HN 0.419 nan 8.230 nan 0.000 0.440 143 A N -0.619 122.137 122.820 -0.106 0.000 2.308 143 A HA 0.365 4.685 4.320 0.000 0.000 0.217 143 A C 1.606 179.160 177.584 -0.050 0.000 1.216 143 A CA 0.532 52.530 52.037 -0.064 0.000 0.864 143 A CB -0.210 18.761 19.000 -0.049 0.000 0.902 143 A HN 0.444 nan 8.150 nan 0.000 0.499 144 G N -0.024 108.741 108.800 -0.057 0.000 2.221 144 G HA2 -0.262 3.698 3.960 0.000 0.000 0.265 144 G HA3 -0.262 3.698 3.960 0.000 0.000 0.265 144 G C 0.067 174.950 174.900 -0.028 0.000 1.041 144 G CA 0.789 45.864 45.100 -0.040 0.000 0.807 144 G HN 0.599 nan 8.290 nan 0.000 0.502 145 K N -0.532 119.851 120.400 -0.028 0.000 2.185 145 K HA 0.606 4.926 4.320 0.000 0.000 0.240 145 K C 0.596 177.192 176.600 -0.006 0.000 0.983 145 K CA -0.413 55.865 56.287 -0.014 0.000 0.873 145 K CB 1.323 33.816 32.500 -0.012 0.000 1.118 145 K HN 0.086 nan 8.250 nan 0.000 0.441 146 T N 0.972 115.529 114.554 0.005 0.000 2.940 146 T HA 0.126 4.476 4.350 0.000 0.000 0.309 146 T C 0.902 175.618 174.700 0.027 0.000 1.056 146 T CA -0.107 62.002 62.100 0.015 0.000 1.137 146 T CB 0.038 68.919 68.868 0.020 0.000 0.976 146 T HN 0.576 nan 8.240 nan 0.000 0.547 147 I N 0.609 121.198 120.570 0.032 0.000 4.009 147 I HA 0.453 4.623 4.170 0.000 0.000 0.331 147 I C 0.117 176.270 176.117 0.060 0.000 1.462 147 I CA -0.332 60.997 61.300 0.049 0.000 1.117 147 I CB 0.422 38.440 38.000 0.030 0.000 1.091 147 I HN 0.365 nan 8.210 nan 0.000 0.410 148 D N 1.489 121.920 120.400 0.051 0.000 2.716 148 D HA 0.130 4.770 4.640 0.000 0.000 0.273 148 D C 0.485 176.820 176.300 0.058 0.000 1.024 148 D CA 0.662 54.694 54.000 0.053 0.000 0.944 148 D CB 0.427 41.251 40.800 0.041 0.000 1.186 148 D HN 0.168 nan 8.370 nan 0.000 0.485 149 K N 1.523 121.953 120.400 0.051 0.000 2.457 149 K HA 0.361 4.681 4.320 0.000 0.000 0.226 149 K C 0.120 176.746 176.600 0.042 0.000 1.114 149 K CA -0.090 56.227 56.287 0.051 0.000 1.089 149 K CB 0.846 33.373 32.500 0.045 0.000 1.739 149 K HN 0.176 nan 8.250 nan 0.000 0.473 150 M N 0.674 120.304 119.600 0.050 0.000 2.247 150 M HA 0.286 4.766 4.480 0.000 0.000 0.326 150 M C 0.145 176.452 176.300 0.012 0.000 1.134 150 M CA -0.767 54.555 55.300 0.038 0.000 1.136 150 M CB 1.171 33.809 32.600 0.064 0.000 1.454 150 M HN -0.120 nan 8.290 nan 0.000 0.467 151 V N 2.994 122.903 119.914 -0.008 0.000 2.540 151 V HA 0.400 4.520 4.120 0.000 0.000 0.302 151 V C -0.162 175.911 176.094 -0.034 0.000 1.035 151 V CA -0.880 61.402 62.300 -0.030 0.000 0.873 151 V CB 1.856 33.649 31.823 -0.050 0.000 0.992 151 V HN 0.751 nan 8.190 nan 0.000 0.428 152 M N 7.223 126.815 119.600 -0.013 0.000 2.216 152 M HA 0.433 4.913 4.480 0.000 0.000 0.356 152 M C -2.441 173.850 176.300 -0.014 0.000 1.205 152 M CA -2.794 52.518 55.300 0.021 0.000 1.122 152 M CB 0.927 33.595 32.600 0.113 0.000 1.571 152 M HN 0.321 nan 8.290 nan 0.000 0.464 153 P HA 0.270 nan 4.420 nan 0.000 0.276 153 P C -0.657 176.624 177.300 -0.032 0.000 1.252 153 P CA -0.496 62.575 63.100 -0.049 0.000 0.802 153 P CB 0.862 32.554 31.700 -0.014 0.000 1.035 154 V N 3.729 123.577 119.914 -0.110 0.000 2.432 154 V HA 0.215 4.335 4.120 0.000 0.000 0.271 154 V C -1.761 174.308 176.094 -0.041 0.000 1.046 154 V CA -1.525 60.703 62.300 -0.120 0.000 0.945 154 V CB 0.640 32.290 31.823 -0.288 0.000 0.992 154 V HN 0.592 nan 8.190 nan 0.000 0.471 155 P HA 0.342 nan 4.420 nan 0.000 0.285 155 P C -1.136 175.799 177.300 -0.608 0.000 1.259 155 P CA -0.380 62.516 63.100 -0.340 0.000 0.794 155 P CB 0.747 32.064 31.700 -0.638 0.000 0.940 156 F N 2.825 122.444 119.950 -0.552 0.000 2.361 156 F HA 0.387 4.914 4.527 0.000 0.000 0.364 156 F C 0.112 175.676 175.800 -0.393 0.000 1.117 156 F CA -0.431 57.343 58.000 -0.377 0.000 1.071 156 F CB 0.471 39.345 39.000 -0.211 0.000 1.188 156 F HN 0.125 nan 8.300 nan 0.000 0.464 157 F N 2.491 122.460 119.950 0.032 0.000 2.410 157 F HA 0.270 4.797 4.527 0.000 0.000 0.349 157 F C 0.675 176.518 175.800 0.070 0.000 1.117 157 F CA -0.999 57.001 58.000 -0.000 0.000 1.104 157 F CB 0.624 39.557 39.000 -0.111 0.000 1.122 157 F HN 0.362 nan 8.300 nan 0.000 0.483 158 N N 2.384 121.236 118.700 0.253 0.000 2.497 158 N HA 0.150 4.890 4.740 0.000 0.000 0.268 158 N C 0.409 176.047 175.510 0.213 0.000 1.171 158 N CA 0.172 53.351 53.050 0.216 0.000 0.948 158 N CB 1.501 40.099 38.487 0.186 0.000 1.069 158 N HN 0.587 nan 8.380 nan 0.000 0.460 159 V N 1.442 121.489 119.914 0.223 0.000 3.159 159 V HA 0.429 4.549 4.120 0.000 0.000 0.234 159 V C 0.406 176.622 176.094 0.203 0.000 1.313 159 V CA 0.071 62.504 62.300 0.221 0.000 1.271 159 V CB 0.416 32.384 31.823 0.242 0.000 1.053 159 V HN 0.385 nan 8.190 nan 0.000 0.476 160 I N 2.416 123.122 120.570 0.228 0.000 2.498 160 I HA 0.517 4.687 4.170 0.000 0.000 0.290 160 I C -1.129 175.141 176.117 0.255 0.000 1.032 160 I CA -0.495 60.931 61.300 0.209 0.000 1.073 160 I CB 1.252 39.329 38.000 0.130 0.000 1.251 160 I HN 0.361 nan 8.210 nan 0.000 0.426 161 N N 2.738 121.552 118.700 0.189 0.000 2.361 161 N HA 0.797 5.537 4.740 0.000 0.000 0.302 161 N C 0.040 175.655 175.510 0.175 0.000 1.074 161 N CA -0.494 52.672 53.050 0.195 0.000 0.850 161 N CB 2.774 41.361 38.487 0.168 0.000 1.228 161 N HN 0.839 nan 8.380 nan 0.000 0.491 162 G N -0.667 108.243 108.800 0.184 0.000 2.911 162 G HA2 0.677 4.637 3.960 0.000 0.000 0.299 162 G HA3 0.677 4.637 3.960 0.000 0.000 0.299 162 G C 0.096 175.077 174.900 0.135 0.000 1.283 162 G CA -0.143 45.041 45.100 0.140 0.000 0.805 162 G HN 0.806 nan 8.290 nan 0.000 0.548 163 G N -0.269 108.621 108.800 0.150 0.000 2.596 163 G HA2 -0.281 3.679 3.960 0.000 0.000 0.295 163 G HA3 -0.281 3.679 3.960 0.000 0.000 0.295 163 G C 0.946 175.948 174.900 0.170 0.000 1.240 163 G CA 0.859 46.107 45.100 0.247 0.000 0.985 163 G HN 0.732 nan 8.290 nan 0.000 0.555 164 E N 1.014 121.258 120.200 0.074 0.000 2.409 164 E HA -0.056 4.294 4.350 0.000 0.000 0.198 164 E C 1.668 178.267 176.600 -0.001 0.000 1.024 164 E CA 0.988 57.393 56.400 0.008 0.000 0.861 164 E CB -0.196 29.465 29.700 -0.065 0.000 0.788 164 E HN 0.636 nan 8.360 nan 0.000 0.521 165 H N -0.614 118.518 119.070 0.103 0.000 2.519 165 H HA 0.517 5.073 4.556 0.000 0.000 0.289 165 H C 0.269 175.635 175.328 0.064 0.000 1.040 165 H CA 0.276 56.369 56.048 0.075 0.000 1.165 165 H CB 0.280 30.083 29.762 0.069 0.000 1.462 165 H HN 0.007 nan 8.280 nan 0.000 0.555 166 A N -0.911 121.997 122.820 0.146 0.000 2.597 166 A HA 0.518 4.838 4.320 0.000 0.000 0.292 166 A C 1.071 178.680 177.584 0.042 0.000 1.057 166 A CA -0.113 51.977 52.037 0.089 0.000 0.674 166 A CB 0.325 19.374 19.000 0.082 0.000 1.278 166 A HN 0.169 nan 8.150 nan 0.000 0.416 167 G N 0.466 109.279 108.800 0.022 0.000 2.880 167 G HA2 0.180 4.140 3.960 0.000 0.000 0.209 167 G HA3 0.180 4.140 3.960 0.000 0.000 0.209 167 G C 0.485 175.367 174.900 -0.031 0.000 1.157 167 G CA 0.636 45.734 45.100 -0.004 0.000 0.779 167 G HN 1.029 nan 8.290 nan 0.000 0.539 168 N N 0.371 119.052 118.700 -0.032 0.000 2.263 168 N HA 0.301 5.041 4.740 0.000 0.000 0.239 168 N C 1.354 176.815 175.510 -0.081 0.000 1.317 168 N CA 0.180 53.199 53.050 -0.051 0.000 0.909 168 N CB 0.176 38.629 38.487 -0.057 0.000 1.171 168 N HN -0.119 nan 8.380 nan 0.000 0.492 169 G N -1.691 107.058 108.800 -0.086 0.000 2.985 169 G HA2 0.050 4.010 3.960 0.000 0.000 0.209 169 G HA3 0.050 4.010 3.960 0.000 0.000 0.209 169 G C 0.090 174.918 174.900 -0.120 0.000 1.165 169 G CA -0.233 44.794 45.100 -0.121 0.000 0.776 169 G HN 0.527 nan 8.290 nan 0.000 0.541 170 L N 1.983 123.162 121.223 -0.073 0.000 2.530 170 L HA 0.505 4.845 4.340 0.000 0.000 0.273 170 L C 1.578 178.445 176.870 -0.005 0.000 1.141 170 L CA -0.103 54.721 54.840 -0.027 0.000 0.905 170 L CB 0.614 42.688 42.059 0.026 0.000 1.202 170 L HN 0.036 nan 8.230 nan 0.000 0.473 171 A N 6.068 128.871 122.820 -0.029 0.000 1.929 171 A HA 0.055 4.375 4.320 0.000 0.000 0.216 171 A C 1.042 178.721 177.584 0.159 0.000 1.176 171 A CA 0.547 52.615 52.037 0.051 0.000 0.628 171 A CB -0.570 18.270 19.000 -0.266 0.000 0.816 171 A HN 0.655 nan 8.150 nan 0.000 0.444 172 L N 0.119 121.399 121.223 0.094 0.000 2.456 172 L HA 0.005 4.345 4.340 0.000 0.000 0.272 172 L C 1.652 178.596 176.870 0.124 0.000 1.189 172 L CA -0.032 54.898 54.840 0.151 0.000 0.846 172 L CB 0.495 42.535 42.059 -0.032 0.000 1.111 172 L HN 0.554 nan 8.230 nan 0.000 0.475 173 Q N 1.892 121.765 119.800 0.121 0.000 2.096 173 Q HA 0.003 4.343 4.340 0.000 0.000 0.197 173 Q C -0.295 175.772 176.000 0.112 0.000 0.964 173 Q CA 1.100 56.967 55.803 0.106 0.000 0.838 173 Q CB 0.507 29.288 28.738 0.072 0.000 0.906 173 Q HN 0.688 nan 8.270 nan 0.000 0.444 174 E N -0.903 119.300 120.200 0.004 0.000 2.343 174 E HA 0.370 4.720 4.350 0.000 0.000 0.278 174 E C -1.697 174.817 176.600 -0.144 0.000 0.910 174 E CA -0.530 55.894 56.400 0.039 0.000 0.757 174 E CB 1.718 31.480 29.700 0.102 0.000 1.218 174 E HN 0.003 nan 8.360 nan 0.000 0.435 175 F N 1.756 121.794 119.950 0.146 0.000 2.507 175 F HA 0.483 5.011 4.527 0.000 0.000 0.325 175 F C -0.793 175.095 175.800 0.147 0.000 1.116 175 F CA -0.719 57.365 58.000 0.139 0.000 0.930 175 F CB 1.062 40.087 39.000 0.042 0.000 1.146 175 F HN 0.185 nan 8.300 nan 0.000 0.447 176 L N 4.120 125.539 121.223 0.326 0.000 2.327 176 L HA 0.660 5.000 4.340 0.000 0.000 0.258 176 L C -0.519 176.475 176.870 0.207 0.000 1.024 176 L CA -0.967 54.029 54.840 0.261 0.000 0.825 176 L CB 2.095 44.310 42.059 0.261 0.000 1.386 176 L HN 0.471 nan 8.230 nan 0.000 0.417 177 I N -0.846 119.823 120.570 0.165 0.000 2.474 177 I HA 0.966 5.136 4.170 0.000 0.000 0.294 177 I C -0.649 175.432 176.117 -0.060 0.000 1.005 177 I CA -0.852 60.499 61.300 0.084 0.000 1.113 177 I CB 2.108 40.182 38.000 0.125 0.000 1.289 177 I HN 0.599 nan 8.210 nan 0.000 0.436 178 A N 6.002 128.668 122.820 -0.256 0.000 2.340 178 A HA 0.739 5.059 4.320 0.000 0.000 0.297 178 A C -2.653 174.749 177.584 -0.304 0.000 1.195 178 A CA -1.561 50.131 52.037 -0.575 0.000 0.769 178 A CB 0.800 19.022 19.000 -1.296 0.000 1.163 178 A HN 0.604 nan 8.150 nan 0.000 0.472 179 P HA 0.098 nan 4.420 nan 0.000 0.235 179 P C 1.250 178.521 177.300 -0.048 0.000 1.765 179 P CA 0.012 63.071 63.100 -0.067 0.000 1.034 179 P CB -0.133 31.516 31.700 -0.086 0.000 1.984 180 V N -0.967 118.900 119.914 -0.079 0.000 2.720 180 V HA -0.052 4.068 4.120 0.000 0.000 0.256 180 V C 1.898 178.058 176.094 0.110 0.000 1.082 180 V CA 2.101 64.392 62.300 -0.014 0.000 1.101 180 V CB -1.575 30.223 31.823 -0.041 0.000 0.693 180 V HN 0.310 nan 8.190 nan 0.000 0.479 181 G N -0.188 108.669 108.800 0.095 0.000 2.985 181 G HA2 0.430 4.390 3.960 0.000 0.000 0.209 181 G HA3 0.430 4.390 3.960 0.000 0.000 0.209 181 G C 0.680 175.621 174.900 0.068 0.000 1.165 181 G CA 0.400 45.575 45.100 0.125 0.000 0.776 181 G HN 0.947 nan 8.290 nan 0.000 0.541 182 A N 1.070 123.813 122.820 -0.129 0.000 2.366 182 A HA 0.549 4.869 4.320 0.000 0.000 0.249 182 A C -0.506 176.904 177.584 -0.290 0.000 1.084 182 A CA -0.934 50.803 52.037 -0.500 0.000 0.794 182 A CB 0.921 19.304 19.000 -1.028 0.000 1.034 182 A HN 0.124 nan 8.150 nan 0.000 0.491 183 P HA 0.032 nan 4.420 nan 0.000 0.235 183 P C -0.399 176.771 177.300 -0.216 0.000 1.177 183 P CA 0.893 63.923 63.100 -0.116 0.000 0.785 183 P CB -0.057 31.624 31.700 -0.032 0.000 0.885 184 N N -2.351 116.019 118.700 -0.549 0.000 3.179 184 N HA 0.104 4.844 4.740 0.000 0.000 0.250 184 N C 0.237 175.238 175.510 -0.849 0.000 1.507 184 N CA -0.815 51.906 53.050 -0.549 0.000 0.883 184 N CB -0.345 38.025 38.487 -0.196 0.000 1.435 184 N HN -0.409 nan 8.380 nan 0.000 0.532 185 I N 0.303 120.616 120.570 -0.430 0.000 2.353 185 I HA 0.041 4.211 4.170 0.000 0.000 0.248 185 I C 1.918 177.915 176.117 -0.201 0.000 1.119 185 I CA 1.073 62.217 61.300 -0.259 0.000 1.417 185 I CB -0.577 37.421 38.000 -0.004 0.000 1.078 185 I HN 0.562 nan 8.210 nan 0.000 0.421 186 R N 0.341 120.747 120.500 -0.157 0.000 2.083 186 R HA -0.185 4.155 4.340 0.000 0.000 0.237 186 R C 1.997 178.218 176.300 -0.132 0.000 1.137 186 R CA 1.408 57.449 56.100 -0.099 0.000 0.951 186 R CB -0.199 30.064 30.300 -0.062 0.000 0.851 186 R HN 0.349 nan 8.270 nan 0.000 0.434 187 E N 0.380 120.448 120.200 -0.220 0.000 2.106 187 E HA -0.107 4.243 4.350 0.000 0.000 0.192 187 E C 1.992 178.305 176.600 -0.479 0.000 0.984 187 E CA 1.109 57.353 56.400 -0.260 0.000 0.806 187 E CB -0.191 29.325 29.700 -0.306 0.000 0.750 187 E HN 0.337 nan 8.360 nan 0.000 0.458 188 A N 1.353 123.833 122.820 -0.567 0.000 1.908 188 A HA -0.170 4.150 4.320 0.000 0.000 0.218 188 A C 2.310 179.806 177.584 -0.148 0.000 1.181 188 A CA 1.213 52.971 52.037 -0.465 0.000 0.627 188 A CB -0.669 18.124 19.000 -0.344 0.000 0.818 188 A HN 0.186 nan 8.150 nan 0.000 0.445 189 I N -1.311 119.206 120.570 -0.088 0.000 2.315 189 I HA -0.213 3.957 4.170 0.000 0.000 0.248 189 I C 2.697 178.744 176.117 -0.117 0.000 1.117 189 I CA 1.495 62.765 61.300 -0.050 0.000 1.404 189 I CB -0.288 37.705 38.000 -0.013 0.000 1.071 189 I HN 0.384 nan 8.210 nan 0.000 0.419 190 R N 0.282 120.758 120.500 -0.040 0.000 2.066 190 R HA -0.199 4.141 4.340 0.000 0.000 0.232 190 R C 2.485 178.816 176.300 0.052 0.000 1.131 190 R CA 1.669 57.790 56.100 0.036 0.000 0.955 190 R CB -0.311 30.058 30.300 0.114 0.000 0.851 190 R HN 0.145 nan 8.270 nan 0.000 0.432 191 Y N 0.122 120.247 120.300 -0.292 0.000 2.114 191 Y HA -0.126 4.424 4.550 0.000 0.000 0.282 191 Y C 2.462 178.151 175.900 -0.351 0.000 1.165 191 Y CA 1.507 59.276 58.100 -0.552 0.000 1.148 191 Y CB -1.163 36.871 38.460 -0.710 0.000 0.972 191 Y HN 0.274 nan 8.280 nan 0.000 0.504 192 G N -1.467 107.198 108.800 -0.224 0.000 2.459 192 G HA2 -0.307 3.653 3.960 0.000 0.000 0.217 192 G HA3 -0.307 3.653 3.960 0.000 0.000 0.217 192 G C 2.074 176.675 174.900 -0.498 0.000 1.183 192 G CA 1.368 46.087 45.100 -0.635 0.000 0.776 192 G HN 0.433 nan 8.290 nan 0.000 0.552 193 S N 0.403 115.879 115.700 -0.375 0.000 2.351 193 S HA -0.156 4.314 4.470 0.000 0.000 0.220 193 S C 2.271 176.971 174.600 0.166 0.000 1.035 193 S CA 2.039 60.161 58.200 -0.130 0.000 1.031 193 S CB -0.423 62.764 63.200 -0.022 0.000 0.928 193 S HN 0.583 nan 8.310 nan 0.000 0.433 194 E N -0.147 120.165 120.200 0.186 0.000 2.058 194 E HA -0.130 4.220 4.350 0.000 0.000 0.194 194 E C 2.267 179.085 176.600 0.363 0.000 0.997 194 E CA 1.803 58.387 56.400 0.307 0.000 0.801 194 E CB -0.483 29.412 29.700 0.326 0.000 0.746 194 E HN 0.569 nan 8.360 nan 0.000 0.450 195 T N 0.508 115.214 114.554 0.253 0.000 2.746 195 T HA -0.217 4.133 4.350 0.000 0.000 0.267 195 T C 1.637 176.454 174.700 0.195 0.000 1.039 195 T CA 1.381 63.617 62.100 0.226 0.000 1.142 195 T CB -0.525 68.427 68.868 0.139 0.000 0.866 195 T HN 0.284 nan 8.240 nan 0.000 0.444 196 Y N 1.542 121.832 120.300 -0.017 0.000 2.165 196 Y HA -0.274 4.276 4.550 0.000 0.000 0.286 196 Y C 2.308 178.195 175.900 -0.022 0.000 1.155 196 Y CA 1.688 59.758 58.100 -0.049 0.000 1.164 196 Y CB -0.437 37.872 38.460 -0.251 0.000 0.978 196 Y HN 0.422 nan 8.280 nan 0.000 0.513 197 H N -2.440 116.727 119.070 0.161 0.000 2.395 197 H HA -0.058 4.498 4.556 0.000 0.000 0.299 197 H C 1.838 177.097 175.328 -0.116 0.000 1.070 197 H CA 1.764 57.812 56.048 -0.000 0.000 1.356 197 H CB -0.209 29.551 29.762 -0.003 0.000 1.401 197 H HN 0.449 nan 8.280 nan 0.000 0.524 198 H N -0.632 118.489 119.070 0.085 0.000 2.389 198 H HA -0.100 4.456 4.556 0.000 0.000 0.299 198 H C 1.994 177.287 175.328 -0.057 0.000 1.081 198 H CA 1.117 57.173 56.048 0.013 0.000 1.345 198 H CB 0.075 29.850 29.762 0.021 0.000 1.393 198 H HN 0.167 nan 8.280 nan 0.000 0.520 199 L N 1.201 122.439 121.223 0.025 0.000 2.027 199 L HA -0.131 4.209 4.340 0.000 0.000 0.206 199 L C 2.185 178.874 176.870 -0.302 0.000 1.074 199 L CA 1.798 56.584 54.840 -0.091 0.000 0.745 199 L CB -0.513 41.518 42.059 -0.046 0.000 0.898 199 L HN 0.091 nan 8.230 nan 0.000 0.433 200 K N -0.593 119.534 120.400 -0.456 0.000 2.063 200 K HA -0.255 4.065 4.320 0.000 0.000 0.208 200 K C 2.133 178.505 176.600 -0.379 0.000 1.048 200 K CA 1.849 57.706 56.287 -0.717 0.000 0.928 200 K CB -0.342 31.854 32.500 -0.508 0.000 0.713 200 K HN 0.579 nan 8.250 nan 0.000 0.442 201 N N 0.054 118.631 118.700 -0.205 0.000 2.106 201 N HA -0.141 4.599 4.740 0.000 0.000 0.188 201 N C 1.750 177.195 175.510 -0.109 0.000 1.029 201 N CA 1.300 54.273 53.050 -0.129 0.000 0.848 201 N CB 0.115 38.547 38.487 -0.092 0.000 1.007 201 N HN 0.012 nan 8.380 nan 0.000 0.423 202 V N 1.807 121.665 119.914 -0.093 0.000 2.392 202 V HA -0.216 3.904 4.120 0.000 0.000 0.249 202 V C 2.267 178.330 176.094 -0.053 0.000 1.059 202 V CA 1.287 63.550 62.300 -0.061 0.000 1.051 202 V CB -0.357 31.444 31.823 -0.038 0.000 0.658 202 V HN 0.340 nan 8.190 nan 0.000 0.455 203 I N -0.378 120.124 120.570 -0.114 0.000 2.353 203 I HA -0.199 3.971 4.170 0.000 0.000 0.248 203 I C 2.546 178.657 176.117 -0.009 0.000 1.119 203 I CA 1.471 62.751 61.300 -0.034 0.000 1.417 203 I CB -0.376 37.451 38.000 -0.289 0.000 1.078 203 I HN 0.264 nan 8.210 nan 0.000 0.421 204 K N 1.148 121.486 120.400 -0.104 0.000 2.097 204 K HA -0.174 4.146 4.320 0.000 0.000 0.206 204 K C 1.755 178.325 176.600 -0.049 0.000 1.049 204 K CA 1.514 57.760 56.287 -0.070 0.000 0.933 204 K CB 0.035 32.483 32.500 -0.086 0.000 0.717 204 K HN 0.254 nan 8.250 nan 0.000 0.442 205 N N 0.761 119.424 118.700 -0.062 0.000 2.331 205 N HA -0.122 4.618 4.740 0.000 0.000 0.180 205 N C 1.418 176.866 175.510 -0.104 0.000 1.019 205 N CA 0.974 53.982 53.050 -0.070 0.000 0.881 205 N CB 0.148 38.596 38.487 -0.065 0.000 0.972 205 N HN 0.305 nan 8.380 nan 0.000 0.435 206 K N -0.869 119.449 120.400 -0.137 0.000 2.350 206 K HA 0.091 4.411 4.320 0.000 0.000 0.196 206 K C 0.640 176.953 176.600 -0.479 0.000 1.084 206 K CA 0.291 56.383 56.287 -0.324 0.000 0.967 206 K CB 0.286 32.525 32.500 -0.435 0.000 0.950 206 K HN 0.030 nan 8.250 nan 0.000 0.512 207 Y N -0.214 120.040 120.300 -0.077 0.000 2.430 207 Y HA 0.331 4.881 4.550 0.000 0.000 0.248 207 Y C 0.620 176.486 175.900 -0.057 0.000 1.108 207 Y CA 0.246 58.307 58.100 -0.065 0.000 1.264 207 Y CB 1.702 40.119 38.460 -0.072 0.000 1.172 207 Y HN 0.206 nan 8.280 nan 0.000 0.520 208 G N 0.092 108.925 108.800 0.055 0.000 2.570 208 G HA2 -0.178 3.782 3.960 0.000 0.000 0.686 208 G HA3 -0.178 3.782 3.960 0.000 0.000 0.686 208 G C -0.111 174.795 174.900 0.011 0.000 1.257 208 G CA -0.386 44.726 45.100 0.020 0.000 0.846 208 G HN 0.118 nan 8.290 nan 0.000 0.627 209 L N 0.305 121.528 121.223 -0.001 0.000 1.989 209 L HA 0.039 4.379 4.340 0.000 0.000 0.211 209 L C 2.423 179.298 176.870 0.008 0.000 1.071 209 L CA 3.143 57.981 54.840 -0.004 0.000 0.749 209 L CB -0.700 41.359 42.059 0.000 0.000 0.890 209 L HN 0.653 nan 8.230 nan 0.000 0.431 210 D N -0.034 120.378 120.400 0.019 0.000 2.271 210 D HA -0.155 4.486 4.640 0.000 0.000 0.207 210 D C 2.007 178.328 176.300 0.034 0.000 0.983 210 D CA 1.308 55.325 54.000 0.030 0.000 0.878 210 D CB -0.171 40.646 40.800 0.029 0.000 0.920 210 D HN 0.539 nan 8.370 nan 0.000 0.479 211 A N 0.320 123.153 122.820 0.023 0.000 2.235 211 A HA -0.034 4.286 4.320 0.000 0.000 0.208 211 A C 2.038 179.616 177.584 -0.009 0.000 1.172 211 A CA 1.385 53.425 52.037 0.004 0.000 0.786 211 A CB -0.519 18.481 19.000 -0.001 0.000 0.804 211 A HN 0.314 nan 8.150 nan 0.000 0.479 212 T N -2.642 111.911 114.554 -0.003 0.000 3.081 212 T HA 0.075 4.425 4.350 0.000 0.000 0.250 212 T C 0.514 175.378 174.700 0.273 0.000 1.100 212 T CA -0.386 61.722 62.100 0.012 0.000 1.038 212 T CB -0.359 68.466 68.868 -0.071 0.000 0.962 212 T HN 0.227 nan 8.240 nan 0.000 0.516 213 N N 2.593 121.402 118.700 0.182 0.000 2.453 213 N HA 0.319 5.059 4.740 0.000 0.000 0.253 213 N C 0.062 175.686 175.510 0.190 0.000 1.252 213 N CA -0.143 53.005 53.050 0.162 0.000 0.917 213 N CB 1.392 39.938 38.487 0.098 0.000 1.117 213 N HN 0.417 nan 8.380 nan 0.000 0.442 214 V N -1.687 118.295 119.914 0.114 0.000 2.850 214 V HA 0.886 5.006 4.120 0.000 0.000 0.315 214 V C 0.887 176.992 176.094 0.019 0.000 1.064 214 V CA -0.849 61.469 62.300 0.030 0.000 0.979 214 V CB 1.176 32.981 31.823 -0.030 0.000 1.039 214 V HN 0.579 nan 8.190 nan 0.000 0.452 215 G N 0.811 109.606 108.800 -0.008 0.000 2.525 215 G HA2 0.306 4.266 3.960 0.000 0.000 0.287 215 G HA3 0.306 4.266 3.960 0.000 0.000 0.287 215 G C 0.201 175.084 174.900 -0.029 0.000 1.350 215 G CA 0.033 45.127 45.100 -0.009 0.000 1.039 215 G HN 0.773 nan 8.290 nan 0.000 0.513 216 D N -0.318 120.048 120.400 -0.057 0.000 2.190 216 D HA -0.091 4.549 4.640 0.000 0.000 0.200 216 D C 1.869 178.148 176.300 -0.034 0.000 0.992 216 D CA 1.240 55.205 54.000 -0.058 0.000 0.854 216 D CB 0.188 40.922 40.800 -0.110 0.000 0.936 216 D HN 0.632 nan 8.370 nan 0.000 0.462 217 E N -1.072 119.111 120.200 -0.028 0.000 2.476 217 E HA 0.301 4.651 4.350 0.000 0.000 0.196 217 E C 1.115 177.732 176.600 0.029 0.000 1.029 217 E CA 0.248 56.678 56.400 0.051 0.000 0.896 217 E CB 0.819 30.594 29.700 0.125 0.000 1.012 217 E HN 0.243 nan 8.360 nan 0.000 0.475 218 G N 1.162 109.947 108.800 -0.024 0.000 2.175 218 G HA2 -0.248 3.712 3.960 0.000 0.000 0.244 218 G HA3 -0.248 3.712 3.960 0.000 0.000 0.244 218 G C 0.574 175.379 174.900 -0.159 0.000 0.982 218 G CA -0.242 44.812 45.100 -0.076 0.000 0.641 218 G HN 0.477 nan 8.290 nan 0.000 0.527 219 G N -0.582 108.141 108.800 -0.129 0.000 2.562 219 G HA2 0.609 4.569 3.960 0.000 0.000 0.275 219 G HA3 0.609 4.569 3.960 0.000 0.000 0.275 219 G C -0.224 174.477 174.900 -0.331 0.000 1.196 219 G CA -0.639 44.336 45.100 -0.209 0.000 0.908 219 G HN 0.273 nan 8.290 nan 0.000 0.524 220 F N -0.747 119.235 119.950 0.055 0.000 2.440 220 F HA 0.582 5.109 4.527 0.000 0.000 0.328 220 F C 0.743 176.530 175.800 -0.022 0.000 1.070 220 F CA -0.777 57.212 58.000 -0.018 0.000 1.011 220 F CB 2.276 41.217 39.000 -0.099 0.000 1.226 220 F HN 0.477 nan 8.300 nan 0.000 0.491 221 A N 2.205 125.117 122.820 0.153 0.000 3.214 221 A HA 0.441 4.761 4.320 0.000 0.000 0.304 221 A C -2.576 174.968 177.584 -0.066 0.000 0.969 221 A CA -1.268 50.796 52.037 0.046 0.000 0.986 221 A CB -0.962 18.072 19.000 0.056 0.000 1.073 221 A HN 0.404 nan 8.150 nan 0.000 0.487 222 P HA -0.005 nan 4.420 nan 0.000 0.269 222 P C -0.309 176.742 177.300 -0.414 0.000 1.209 222 P CA -0.105 62.696 63.100 -0.498 0.000 0.776 222 P CB 0.581 31.735 31.700 -0.910 0.000 0.876 223 N N 2.149 120.629 118.700 -0.368 0.000 2.971 223 N HA 0.101 4.841 4.740 0.000 0.000 0.294 223 N C -0.423 175.028 175.510 -0.098 0.000 1.210 223 N CA -0.202 52.764 53.050 -0.141 0.000 1.157 223 N CB -0.966 37.513 38.487 -0.013 0.000 1.450 223 N HN 0.169 nan 8.380 nan 0.000 0.527 224 V N -0.197 119.627 119.914 -0.149 0.000 2.567 224 V HA 0.693 4.813 4.120 0.000 0.000 0.289 224 V C 1.196 177.255 176.094 -0.058 0.000 1.049 224 V CA -0.477 61.775 62.300 -0.080 0.000 0.969 224 V CB 1.083 32.822 31.823 -0.140 0.000 0.995 224 V HN 0.267 nan 8.190 nan 0.000 0.471 225 A N 3.482 126.280 122.820 -0.037 0.000 1.943 225 A HA 0.322 4.642 4.320 0.000 0.000 0.213 225 A C 1.320 178.869 177.584 -0.058 0.000 1.181 225 A CA 1.255 53.265 52.037 -0.045 0.000 0.653 225 A CB -0.386 18.597 19.000 -0.028 0.000 0.833 225 A HN 1.295 nan 8.150 nan 0.000 0.451 226 T N -5.616 108.896 114.554 -0.069 0.000 2.888 226 T HA 0.661 5.011 4.350 0.000 0.000 0.288 226 T C 0.937 175.538 174.700 -0.165 0.000 1.063 226 T CA -0.046 62.007 62.100 -0.078 0.000 1.010 226 T CB 1.479 70.323 68.868 -0.041 0.000 1.214 226 T HN 0.478 nan 8.240 nan 0.000 0.533 227 A N 0.146 122.841 122.820 -0.209 0.000 1.969 227 A HA 0.046 4.366 4.320 0.000 0.000 0.218 227 A C 1.996 179.178 177.584 -0.670 0.000 1.169 227 A CA 1.463 53.218 52.037 -0.471 0.000 0.635 227 A CB -1.058 17.487 19.000 -0.758 0.000 0.810 227 A HN 0.895 nan 8.150 nan 0.000 0.445 228 E N 0.474 120.418 120.200 -0.428 0.000 2.110 228 E HA -0.171 4.179 4.350 0.000 0.000 0.193 228 E C 1.892 178.326 176.600 -0.277 0.000 0.988 228 E CA 1.597 57.816 56.400 -0.302 0.000 0.804 228 E CB -0.236 29.451 29.700 -0.021 0.000 0.745 228 E HN 0.765 nan 8.360 nan 0.000 0.458 229 E N 0.318 120.381 120.200 -0.228 0.000 2.072 229 E HA -0.147 4.203 4.350 0.000 0.000 0.191 229 E C 2.120 178.549 176.600 -0.286 0.000 0.985 229 E CA 0.882 57.176 56.400 -0.177 0.000 0.801 229 E CB -0.196 29.444 29.700 -0.099 0.000 0.750 229 E HN 0.275 nan 8.360 nan 0.000 0.452 230 A N 1.580 124.131 122.820 -0.447 0.000 1.865 230 A HA -0.199 4.121 4.320 0.000 0.000 0.217 230 A C 2.251 179.394 177.584 -0.734 0.000 1.191 230 A CA 1.302 52.955 52.037 -0.640 0.000 0.623 230 A CB -0.833 17.558 19.000 -1.016 0.000 0.826 230 A HN 0.133 nan 8.150 nan 0.000 0.444 231 L N -0.486 120.185 121.223 -0.920 0.000 2.083 231 L HA -0.235 4.105 4.340 0.000 0.000 0.209 231 L C 2.336 178.883 176.870 -0.538 0.000 1.083 231 L CA 1.719 56.010 54.840 -0.916 0.000 0.752 231 L CB -0.717 40.414 42.059 -1.547 0.000 0.899 231 L HN 0.515 nan 8.230 nan 0.000 0.433 232 N N -0.119 118.373 118.700 -0.347 0.000 2.166 232 N HA -0.163 4.577 4.740 0.000 0.000 0.186 232 N C 1.931 177.385 175.510 -0.094 0.000 1.019 232 N CA 0.786 53.780 53.050 -0.094 0.000 0.856 232 N CB -0.078 38.390 38.487 -0.031 0.000 0.993 232 N HN 0.284 nan 8.380 nan 0.000 0.426 233 L N 0.844 121.980 121.223 -0.144 0.000 2.093 233 L HA -0.124 4.216 4.340 0.000 0.000 0.208 233 L C 2.117 178.937 176.870 -0.083 0.000 1.085 233 L CA 0.808 55.590 54.840 -0.095 0.000 0.755 233 L CB -0.337 41.662 42.059 -0.100 0.000 0.904 233 L HN 0.224 nan 8.230 nan 0.000 0.435 234 L N -1.206 119.941 121.223 -0.126 0.000 2.027 234 L HA -0.156 4.184 4.340 0.000 0.000 0.206 234 L C 2.558 179.417 176.870 -0.019 0.000 1.074 234 L CA 0.738 55.539 54.840 -0.064 0.000 0.745 234 L CB -0.642 41.368 42.059 -0.082 0.000 0.898 234 L HN 0.047 nan 8.230 nan 0.000 0.433 235 V N 0.239 120.142 119.914 -0.019 0.000 2.287 235 V HA -0.325 3.795 4.120 0.000 0.000 0.248 235 V C 2.520 178.624 176.094 0.017 0.000 1.053 235 V CA 2.160 64.483 62.300 0.039 0.000 1.027 235 V CB -0.553 31.333 31.823 0.105 0.000 0.646 235 V HN 0.524 nan 8.190 nan 0.000 0.447 236 E N 0.196 120.396 120.200 -0.001 0.000 2.077 236 E HA -0.232 4.118 4.350 0.000 0.000 0.193 236 E C 2.222 178.811 176.600 -0.019 0.000 0.989 236 E CA 1.405 57.798 56.400 -0.012 0.000 0.800 236 E CB -0.221 29.469 29.700 -0.017 0.000 0.746 236 E HN 0.573 nan 8.360 nan 0.000 0.452 237 A N 0.980 123.795 122.820 -0.008 0.000 1.898 237 A HA -0.124 4.196 4.320 0.000 0.000 0.216 237 A C 2.150 179.729 177.584 -0.009 0.000 1.181 237 A CA 1.130 53.173 52.037 0.010 0.000 0.620 237 A CB -0.540 18.481 19.000 0.035 0.000 0.819 237 A HN 0.330 nan 8.150 nan 0.000 0.442 238 I N -0.520 120.057 120.570 0.012 0.000 2.286 238 I HA -0.256 3.914 4.170 0.000 0.000 0.248 238 I C 2.542 178.639 176.117 -0.033 0.000 1.115 238 I CA 1.807 63.126 61.300 0.032 0.000 1.392 238 I CB -0.223 37.815 38.000 0.063 0.000 1.065 238 I HN 0.404 nan 8.210 nan 0.000 0.418 239 K N 1.462 121.830 120.400 -0.054 0.000 2.031 239 K HA -0.146 4.174 4.320 0.000 0.000 0.205 239 K C 2.274 178.769 176.600 -0.175 0.000 1.049 239 K CA 1.379 57.612 56.287 -0.090 0.000 0.939 239 K CB -0.111 32.355 32.500 -0.057 0.000 0.717 239 K HN 0.236 nan 8.250 nan 0.000 0.438 240 A N 1.218 123.919 122.820 -0.199 0.000 1.908 240 A HA -0.136 4.184 4.320 0.000 0.000 0.218 240 A C 2.306 179.465 177.584 -0.708 0.000 1.181 240 A CA 2.022 53.862 52.037 -0.328 0.000 0.627 240 A CB -0.854 18.021 19.000 -0.207 0.000 0.818 240 A HN 0.503 nan 8.150 nan 0.000 0.445 241 A N -1.955 120.428 122.820 -0.728 0.000 2.121 241 A HA 0.344 4.664 4.320 0.000 0.000 0.218 241 A C 1.948 179.169 177.584 -0.605 0.000 1.154 241 A CA 1.488 53.116 52.037 -0.682 0.000 0.679 241 A CB -0.992 17.955 19.000 -0.088 0.000 0.795 241 A HN 2.038 nan 8.150 nan 0.000 0.458 242 G N -2.915 105.578 108.800 -0.512 0.000 2.132 242 G HA2 -0.269 3.692 3.960 0.000 0.000 0.228 242 G HA3 -0.269 3.692 3.960 0.000 0.000 0.228 242 G C 0.051 174.545 174.900 -0.677 0.000 1.000 242 G CA 0.442 45.209 45.100 -0.555 0.000 0.693 242 G HN 0.550 nan 8.290 nan 0.000 0.515 243 Y N 0.307 120.508 120.300 -0.164 0.000 2.734 243 Y HA 0.403 4.953 4.550 0.000 0.000 0.278 243 Y C 1.031 176.904 175.900 -0.045 0.000 1.108 243 Y CA -0.994 57.026 58.100 -0.134 0.000 1.211 243 Y CB 0.527 38.882 38.460 -0.174 0.000 1.182 243 Y HN 0.303 nan 8.280 nan 0.000 0.547 244 E N 1.050 121.276 120.200 0.043 0.000 2.417 244 E HA 0.190 4.540 4.350 0.000 0.000 0.261 244 E C 1.242 177.888 176.600 0.077 0.000 1.000 244 E CA 1.266 57.698 56.400 0.053 0.000 0.919 244 E CB 0.767 30.475 29.700 0.013 0.000 0.955 244 E HN 0.736 nan 8.360 nan 0.000 0.455 245 G N 5.324 114.179 108.800 0.092 0.000 2.268 245 G HA2 -0.313 3.647 3.960 0.000 0.000 0.240 245 G HA3 -0.313 3.647 3.960 0.000 0.000 0.240 245 G C 1.005 175.979 174.900 0.123 0.000 1.010 245 G CA 0.577 45.735 45.100 0.097 0.000 0.618 245 G HN 0.570 nan 8.290 nan 0.000 0.516 246 K N -0.461 120.036 120.400 0.162 0.000 2.348 246 K HA 0.443 4.763 4.320 0.000 0.000 0.194 246 K C 0.660 177.361 176.600 0.169 0.000 1.052 246 K CA 0.212 56.621 56.287 0.204 0.000 1.004 246 K CB 0.838 33.540 32.500 0.336 0.000 0.873 246 K HN 0.401 nan 8.250 nan 0.000 0.523 247 I N 2.386 123.042 120.570 0.143 0.000 2.362 247 I HA 0.183 4.353 4.170 0.000 0.000 0.289 247 I C -0.191 175.962 176.117 0.060 0.000 0.994 247 I CA -0.799 60.553 61.300 0.086 0.000 1.158 247 I CB 1.293 39.353 38.000 0.099 0.000 1.315 247 I HN -0.127 nan 8.210 nan 0.000 0.451 248 K N 6.278 126.679 120.400 0.003 0.000 2.210 248 K HA 0.684 5.004 4.320 0.000 0.000 0.236 248 K C -0.473 176.139 176.600 0.021 0.000 1.016 248 K CA -0.743 55.556 56.287 0.020 0.000 0.913 248 K CB 2.029 34.525 32.500 -0.006 0.000 1.141 248 K HN 0.449 nan 8.250 nan 0.000 0.462 249 I N 0.243 120.868 120.570 0.093 0.000 2.693 249 I HA 0.562 4.732 4.170 0.000 0.000 0.303 249 I C -0.465 175.775 176.117 0.206 0.000 1.025 249 I CA -0.943 60.449 61.300 0.154 0.000 1.086 249 I CB 2.090 40.210 38.000 0.200 0.000 1.268 249 I HN 0.589 nan 8.210 nan 0.000 0.440 250 A N 4.121 127.097 122.820 0.260 0.000 2.606 250 A HA 0.903 5.223 4.320 0.000 0.000 0.293 250 A C -1.470 176.271 177.584 0.261 0.000 1.082 250 A CA -0.435 51.739 52.037 0.229 0.000 0.685 250 A CB 1.720 20.884 19.000 0.273 0.000 1.284 250 A HN 0.650 nan 8.150 nan 0.000 0.408 251 F N -0.667 119.269 119.950 -0.022 0.000 2.645 251 F HA 0.785 5.312 4.527 0.000 0.000 0.310 251 F C -1.191 174.485 175.800 -0.207 0.000 1.102 251 F CA -0.993 56.858 58.000 -0.249 0.000 0.952 251 F CB 1.677 40.295 39.000 -0.637 0.000 1.326 251 F HN 0.406 nan 8.300 nan 0.000 0.456 252 D N 1.702 122.076 120.400 -0.045 0.000 2.461 252 D HA 0.538 5.178 4.640 0.000 0.000 0.240 252 D C 0.645 176.972 176.300 0.044 0.000 1.094 252 D CA -0.149 53.819 54.000 -0.053 0.000 0.868 252 D CB 1.749 42.540 40.800 -0.015 0.000 1.062 252 D HN 0.839 nan 8.370 nan 0.000 0.530 253 A N 3.775 126.648 122.820 0.089 0.000 1.898 253 A HA 0.261 4.581 4.320 0.000 0.000 0.216 253 A C 1.602 179.296 177.584 0.183 0.000 1.181 253 A CA 1.274 53.446 52.037 0.226 0.000 0.620 253 A CB -0.633 18.500 19.000 0.221 0.000 0.819 253 A HN 1.468 nan 8.150 nan 0.000 0.442 254 A N -2.238 120.595 122.820 0.022 0.000 2.791 254 A HA -0.011 4.309 4.320 0.000 0.000 0.292 254 A C 1.666 179.158 177.584 -0.154 0.000 1.487 254 A CA 1.304 53.324 52.037 -0.029 0.000 0.760 254 A CB -2.177 16.830 19.000 0.012 0.000 1.031 254 A HN 2.050 nan 8.150 nan 0.000 0.503 255 A N -0.323 122.318 122.820 -0.298 0.000 2.009 255 A HA -0.119 4.201 4.320 0.000 0.000 0.222 255 A C 2.442 179.645 177.584 -0.636 0.000 1.175 255 A CA 2.626 54.187 52.037 -0.792 0.000 0.651 255 A CB -0.942 17.759 19.000 -0.499 0.000 0.815 255 A HN 1.569 nan 8.150 nan 0.000 0.459 256 S N -0.169 115.361 115.700 -0.284 0.000 2.387 256 S HA -0.163 4.307 4.470 0.000 0.000 0.230 256 S C 1.714 176.204 174.600 -0.184 0.000 1.035 256 S CA 1.386 59.483 58.200 -0.171 0.000 1.014 256 S CB -0.317 62.819 63.200 -0.106 0.000 0.836 256 S HN 0.648 nan 8.310 nan 0.000 0.466 257 E N 0.833 120.895 120.200 -0.230 0.000 2.333 257 E HA -0.088 4.262 4.350 0.000 0.000 0.198 257 E C 0.933 177.335 176.600 -0.331 0.000 1.007 257 E CA 0.707 56.985 56.400 -0.204 0.000 0.845 257 E CB -0.182 29.454 29.700 -0.107 0.000 0.766 257 E HN 0.874 nan 8.360 nan 0.000 0.507 258 F N -2.273 117.534 119.950 -0.239 0.000 2.814 258 F HA 0.305 4.832 4.527 0.000 0.000 0.326 258 F C -0.147 175.652 175.800 -0.001 0.000 1.159 258 F CA -1.339 56.470 58.000 -0.319 0.000 1.234 258 F CB -0.367 38.478 39.000 -0.259 0.000 1.016 258 F HN -0.265 nan 8.300 nan 0.000 0.510 259 Y N 3.000 123.159 120.300 -0.236 0.000 2.341 259 Y HA 0.486 5.036 4.550 0.000 0.000 0.340 259 Y C -0.181 175.572 175.900 -0.244 0.000 0.997 259 Y CA -1.298 56.591 58.100 -0.352 0.000 1.149 259 Y CB 0.898 39.079 38.460 -0.464 0.000 1.171 259 Y HN -0.058 nan 8.280 nan 0.000 0.494 260 K N 7.112 127.082 120.400 -0.716 0.000 2.219 260 K HA 0.031 4.351 4.320 0.000 0.000 0.280 260 K C 0.856 176.913 176.600 -0.906 0.000 1.104 260 K CA 0.027 55.960 56.287 -0.590 0.000 0.925 260 K CB 1.133 33.370 32.500 -0.438 0.000 1.261 260 K HN 0.957 nan 8.250 nan 0.000 0.445 261 Q N 2.064 121.472 119.800 -0.654 0.000 2.077 261 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 261 Q C 0.840 176.672 176.000 -0.280 0.000 0.989 261 Q CA 2.487 58.036 55.803 -0.424 0.000 0.853 261 Q CB 0.283 28.971 28.738 -0.085 0.000 0.907 261 Q HN 0.594 nan 8.270 nan 0.000 0.418 262 D N -0.631 119.637 120.400 -0.219 0.000 2.224 262 D HA -0.197 4.443 4.640 0.000 0.000 0.205 262 D C 1.410 177.612 176.300 -0.164 0.000 0.965 262 D CA 1.297 55.210 54.000 -0.145 0.000 0.852 262 D CB -0.347 40.387 40.800 -0.109 0.000 0.947 262 D HN 0.502 nan 8.370 nan 0.000 0.494 263 E N 0.145 120.197 120.200 -0.248 0.000 2.452 263 E HA -0.011 4.339 4.350 0.000 0.000 0.197 263 E C -0.193 176.270 176.600 -0.228 0.000 1.022 263 E CA -0.114 56.150 56.400 -0.227 0.000 0.890 263 E CB 0.063 29.595 29.700 -0.279 0.000 0.918 263 E HN -0.196 nan 8.360 nan 0.000 0.496 264 K N 0.904 121.103 120.400 -0.336 0.000 3.096 264 K HA -0.183 4.137 4.320 0.000 0.000 0.266 264 K C -1.332 175.170 176.600 -0.163 0.000 1.043 264 K CA 0.871 57.024 56.287 -0.223 0.000 0.758 264 K CB -1.311 31.186 32.500 -0.005 0.000 1.260 264 K HN 0.173 nan 8.250 nan 0.000 0.481 265 K N -0.274 119.905 120.400 -0.369 0.000 2.508 265 K HA 0.433 4.753 4.320 0.000 0.000 0.260 265 K C -0.981 175.514 176.600 -0.175 0.000 0.949 265 K CA -0.926 55.297 56.287 -0.107 0.000 0.834 265 K CB 1.592 34.093 32.500 0.001 0.000 1.365 265 K HN -0.009 nan 8.250 nan 0.000 0.437 266 Y N 0.531 120.985 120.300 0.256 0.000 2.328 266 Y HA 0.178 4.728 4.550 0.000 0.000 0.337 266 Y C -0.121 176.015 175.900 0.394 0.000 1.008 266 Y CA -0.605 57.738 58.100 0.406 0.000 1.129 266 Y CB 1.267 40.020 38.460 0.489 0.000 1.185 266 Y HN 0.460 nan 8.280 nan 0.000 0.476 267 D N 3.868 124.617 120.400 0.581 0.000 2.454 267 D HA 0.209 4.849 4.640 0.000 0.000 0.225 267 D C 0.367 176.777 176.300 0.183 0.000 1.081 267 D CA -0.093 54.139 54.000 0.386 0.000 0.864 267 D CB 0.848 41.943 40.800 0.492 0.000 1.040 267 D HN 0.630 nan 8.370 nan 0.000 0.517 268 L N 1.961 123.175 121.223 -0.014 0.000 2.456 268 L HA -0.010 4.330 4.340 0.000 0.000 0.224 268 L C 0.414 177.231 176.870 -0.089 0.000 1.148 268 L CA 0.775 55.501 54.840 -0.190 0.000 0.825 268 L CB 0.104 42.081 42.059 -0.136 0.000 0.937 268 L HN 0.268 nan 8.230 nan 0.000 0.450 269 D N -1.736 118.646 120.400 -0.029 0.000 2.670 269 D HA 0.017 4.657 4.640 0.000 0.000 0.255 269 D C 1.184 177.473 176.300 -0.019 0.000 1.286 269 D CA -0.264 53.699 54.000 -0.062 0.000 0.830 269 D CB 0.147 40.903 40.800 -0.074 0.000 1.065 269 D HN 0.336 nan 8.370 nan 0.000 0.486 270 Y N 0.522 120.823 120.300 0.002 0.000 2.569 270 Y HA 0.026 4.576 4.550 0.000 0.000 0.293 270 Y C 1.022 176.951 175.900 0.048 0.000 1.144 270 Y CA 0.740 58.880 58.100 0.066 0.000 1.321 270 Y CB -0.059 38.484 38.460 0.139 0.000 0.982 270 Y HN -0.213 nan 8.280 nan 0.000 0.558 271 K N 0.528 120.631 120.400 -0.494 0.000 2.498 271 K HA 0.267 4.587 4.320 0.000 0.000 0.207 271 K C -0.000 176.493 176.600 -0.178 0.000 1.033 271 K CA 0.223 56.275 56.287 -0.392 0.000 1.138 271 K CB -0.157 32.014 32.500 -0.549 0.000 0.860 271 K HN 0.339 nan 8.250 nan 0.000 0.490 278 S N 0.598 116.245 115.700 -0.089 0.000 2.423 278 S HA 0.540 5.010 4.470 0.000 0.000 0.244 278 S C 0.477 174.996 174.600 -0.135 0.000 1.267 278 S CA 0.309 58.449 58.200 -0.100 0.000 0.988 278 S CB 0.483 63.617 63.200 -0.110 0.000 0.978 278 S HN 0.710 nan 8.310 nan 0.000 0.506 279 K N 0.470 120.792 120.400 -0.130 0.000 2.507 279 K HA 0.284 4.604 4.320 0.000 0.000 0.252 279 K C -0.888 175.658 176.600 -0.089 0.000 0.943 279 K CA -0.632 55.606 56.287 -0.081 0.000 0.808 279 K CB 0.505 33.007 32.500 0.003 0.000 1.142 279 K HN 0.724 nan 8.250 nan 0.000 0.426 280 H N 3.352 122.446 119.070 0.040 0.000 2.929 280 H HA 0.024 4.580 4.556 0.000 0.000 0.358 280 H C 0.031 175.403 175.328 0.074 0.000 1.111 280 H CA 0.507 56.592 56.048 0.062 0.000 1.409 280 H CB 0.633 30.424 29.762 0.048 0.000 1.373 280 H HN 0.357 nan 8.280 nan 0.000 0.610 281 L N 1.849 123.212 121.223 0.233 0.000 2.325 281 L HA 0.211 4.551 4.340 0.000 0.000 0.278 281 L C 1.177 178.211 176.870 0.274 0.000 1.023 281 L CA -0.788 54.166 54.840 0.191 0.000 0.811 281 L CB 1.753 43.887 42.059 0.125 0.000 1.249 281 L HN 0.706 nan 8.230 nan 0.000 0.431 282 T N -1.348 113.330 114.554 0.207 0.000 2.771 282 T HA 0.221 4.572 4.350 0.000 0.000 0.290 282 T C 1.298 176.176 174.700 0.297 0.000 1.005 282 T CA -0.024 62.219 62.100 0.238 0.000 0.944 282 T CB 1.173 70.123 68.868 0.138 0.000 1.147 282 T HN 0.670 nan 8.240 nan 0.000 0.534 283 G N -0.246 108.721 108.800 0.279 0.000 2.418 283 G HA2 -0.139 3.821 3.960 0.000 0.000 0.217 283 G HA3 -0.139 3.821 3.960 0.000 0.000 0.217 283 G C 1.472 176.401 174.900 0.049 0.000 1.158 283 G CA 0.335 45.529 45.100 0.157 0.000 0.771 283 G HN 0.740 nan 8.290 nan 0.000 0.545 284 E N 0.707 120.934 120.200 0.045 0.000 2.051 284 E HA -0.086 4.264 4.350 0.000 0.000 0.192 284 E C 2.668 179.290 176.600 0.036 0.000 0.991 284 E CA 0.756 57.178 56.400 0.036 0.000 0.799 284 E CB -0.175 29.546 29.700 0.034 0.000 0.748 284 E HN 0.213 nan 8.360 nan 0.000 0.449 285 K N 0.798 121.217 120.400 0.031 0.000 2.032 285 K HA -0.145 4.175 4.320 0.000 0.000 0.209 285 K C 2.267 178.812 176.600 -0.091 0.000 1.048 285 K CA 0.498 56.779 56.287 -0.010 0.000 0.927 285 K CB -0.765 31.741 32.500 0.010 0.000 0.712 285 K HN 0.099 nan 8.250 nan 0.000 0.441 286 L N 2.135 123.302 121.223 -0.094 0.000 2.079 286 L HA -0.160 4.180 4.340 0.000 0.000 0.210 286 L C 2.379 178.968 176.870 -0.468 0.000 1.081 286 L CA 1.837 56.471 54.840 -0.342 0.000 0.752 286 L CB -0.468 41.410 42.059 -0.301 0.000 0.896 286 L HN 0.124 nan 8.230 nan 0.000 0.433 287 K N -0.353 120.022 120.400 -0.042 0.000 2.032 287 K HA -0.232 4.088 4.320 0.000 0.000 0.209 287 K C 1.918 178.573 176.600 0.092 0.000 1.048 287 K CA 2.046 58.444 56.287 0.185 0.000 0.927 287 K CB -0.172 32.502 32.500 0.290 0.000 0.712 287 K HN 0.515 nan 8.250 nan 0.000 0.441 288 E N 0.098 120.297 120.200 -0.003 0.000 2.110 288 E HA -0.157 4.193 4.350 0.000 0.000 0.193 288 E C 1.984 178.490 176.600 -0.158 0.000 0.988 288 E CA 1.242 57.624 56.400 -0.029 0.000 0.804 288 E CB 0.054 29.736 29.700 -0.030 0.000 0.745 288 E HN 0.118 nan 8.360 nan 0.000 0.458 289 V N 0.709 120.414 119.914 -0.348 0.000 2.343 289 V HA -0.259 3.861 4.120 0.000 0.000 0.247 289 V C 1.856 177.397 176.094 -0.922 0.000 1.051 289 V CA 1.684 63.595 62.300 -0.648 0.000 1.036 289 V CB -0.582 30.776 31.823 -0.776 0.000 0.654 289 V HN 0.241 nan 8.190 nan 0.000 0.451 290 Y N 0.857 120.812 120.300 -0.576 0.000 2.163 290 Y HA -0.135 4.415 4.550 0.000 0.000 0.288 290 Y C 2.561 178.493 175.900 0.053 0.000 1.136 290 Y CA 1.117 59.042 58.100 -0.291 0.000 1.147 290 Y CB -0.770 37.662 38.460 -0.046 0.000 0.987 290 Y HN 0.330 nan 8.280 nan 0.000 0.509 291 E N -0.510 119.853 120.200 0.273 0.000 2.160 291 E HA -0.162 4.188 4.350 0.000 0.000 0.195 291 E C 2.479 179.170 176.600 0.152 0.000 0.991 291 E CA 0.864 57.406 56.400 0.236 0.000 0.810 291 E CB -0.448 29.363 29.700 0.186 0.000 0.742 291 E HN 0.568 nan 8.360 nan 0.000 0.466 292 G N 0.889 109.711 108.800 0.037 0.000 2.402 292 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 292 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 292 G C 0.970 176.005 174.900 0.224 0.000 1.162 292 G CA 0.454 45.582 45.100 0.047 0.000 0.777 292 G HN 0.222 nan 8.290 nan 0.000 0.539 293 W N 0.812 122.260 121.300 0.246 0.000 2.388 293 W HA 0.170 4.830 4.660 0.000 0.000 0.294 293 W C 2.439 179.163 176.519 0.343 0.000 1.212 293 W CA 0.025 57.578 57.345 0.348 0.000 1.271 293 W CB -1.193 28.498 29.460 0.385 0.000 1.126 293 W HN 0.164 nan 8.180 nan 0.000 0.535 294 L N 0.506 122.037 121.223 0.513 0.000 2.079 294 L HA -0.213 4.127 4.340 0.000 0.000 0.210 294 L C 2.258 179.278 176.870 0.250 0.000 1.081 294 L CA 1.500 56.564 54.840 0.373 0.000 0.752 294 L CB -0.778 41.457 42.059 0.295 0.000 0.896 294 L HN -0.047 nan 8.230 nan 0.000 0.433 295 K N -0.660 119.857 120.400 0.196 0.000 2.296 295 K HA -0.099 4.221 4.320 0.000 0.000 0.200 295 K C 2.114 178.753 176.600 0.064 0.000 1.048 295 K CA 0.427 56.782 56.287 0.113 0.000 0.966 295 K CB 0.108 32.659 32.500 0.085 0.000 0.754 295 K HN 0.040 nan 8.250 nan 0.000 0.466 296 K N 0.185 120.618 120.400 0.055 0.000 2.168 296 K HA 0.072 4.392 4.320 0.000 0.000 0.201 296 K C -0.031 176.363 176.600 -0.343 0.000 1.049 296 K CA 0.912 57.085 56.287 -0.190 0.000 0.974 296 K CB 0.420 32.765 32.500 -0.258 0.000 0.792 296 K HN -0.035 nan 8.250 nan 0.000 0.463 297 Y N 0.583 120.980 120.300 0.162 0.000 2.549 297 Y HA 0.320 4.870 4.550 0.000 0.000 0.339 297 Y C -1.974 174.016 175.900 0.150 0.000 1.053 297 Y CA -2.626 55.553 58.100 0.133 0.000 1.105 297 Y CB 1.193 39.725 38.460 0.120 0.000 1.258 297 Y HN -0.030 nan 8.280 nan 0.000 0.478 298 P HA 0.173 nan 4.420 nan 0.000 0.225 298 P C -0.566 176.871 177.300 0.227 0.000 1.768 298 P CA 0.504 63.733 63.100 0.215 0.000 0.943 298 P CB -0.562 31.237 31.700 0.165 0.000 1.936 299 I N 2.052 122.794 120.570 0.286 0.000 2.416 299 I HA 0.158 4.328 4.170 0.000 0.000 0.288 299 I C 1.940 178.195 176.117 0.229 0.000 1.051 299 I CA -0.386 61.093 61.300 0.298 0.000 1.375 299 I CB 1.130 39.396 38.000 0.444 0.000 1.407 299 I HN 0.099 nan 8.210 nan 0.000 0.516 300 I N 1.554 122.243 120.570 0.198 0.000 4.082 300 I HA 0.340 4.510 4.170 0.000 0.000 0.337 300 I C 0.416 176.661 176.117 0.213 0.000 1.352 300 I CA 0.079 61.505 61.300 0.210 0.000 1.097 300 I CB 0.737 38.885 38.000 0.248 0.000 1.048 300 I HN 0.453 nan 8.210 nan 0.000 0.393 301 S N 0.669 116.452 115.700 0.138 0.000 2.543 301 S HA 0.660 5.130 4.470 0.000 0.000 0.273 301 S C -1.171 173.307 174.600 -0.203 0.000 1.152 301 S CA -0.392 57.832 58.200 0.040 0.000 0.910 301 S CB 2.132 65.416 63.200 0.141 0.000 1.105 301 S HN 0.042 nan 8.310 nan 0.000 0.465 302 V N 4.284 124.015 119.914 -0.306 0.000 2.483 302 V HA 0.564 4.684 4.120 0.000 0.000 0.297 302 V C -0.147 175.693 176.094 -0.424 0.000 1.027 302 V CA -0.643 61.262 62.300 -0.658 0.000 0.855 302 V CB 1.571 33.020 31.823 -0.624 0.000 0.995 302 V HN 0.896 nan 8.190 nan 0.000 0.424 303 E N 3.191 123.126 120.200 -0.440 0.000 2.179 303 E HA 0.326 4.676 4.350 0.000 0.000 0.275 303 E C -0.802 175.665 176.600 -0.222 0.000 0.945 303 E CA -0.581 55.673 56.400 -0.243 0.000 0.792 303 E CB 1.050 30.640 29.700 -0.183 0.000 1.125 303 E HN 0.731 nan 8.360 nan 0.000 0.397 304 D N 4.607 124.953 120.400 -0.089 0.000 2.802 304 D HA -0.147 4.493 4.640 0.000 0.000 0.229 304 D C -1.821 174.293 176.300 -0.310 0.000 1.203 304 D CA 0.367 54.342 54.000 -0.041 0.000 0.712 304 D CB -0.386 40.399 40.800 -0.025 0.000 0.973 304 D HN 0.462 nan 8.370 nan 0.000 0.407 305 P HA -0.075 nan 4.420 nan 0.000 0.223 305 P C 0.374 176.859 177.300 -1.359 0.000 1.151 305 P CA 0.991 63.405 63.100 -1.143 0.000 0.787 305 P CB 0.304 30.969 31.700 -1.725 0.000 0.788 306 F N -0.984 118.503 119.950 -0.771 0.000 2.691 306 F HA 0.393 4.920 4.527 0.000 0.000 0.334 306 F C 0.667 176.369 175.800 -0.163 0.000 1.107 306 F CA -1.385 56.275 58.000 -0.567 0.000 0.991 306 F CB -0.292 38.304 39.000 -0.674 0.000 1.400 306 F HN -0.370 nan 8.300 nan 0.000 0.503 307 D N 0.623 121.117 120.400 0.156 0.000 2.419 307 D HA -0.025 4.615 4.640 0.000 0.000 0.236 307 D C 1.077 177.350 176.300 -0.045 0.000 1.165 307 D CA 0.464 54.390 54.000 -0.124 0.000 0.882 307 D CB 0.931 41.286 40.800 -0.740 0.000 1.201 307 D HN 0.607 nan 8.370 nan 0.000 0.443 308 Q N 1.046 120.774 119.800 -0.119 0.000 2.173 308 Q HA -0.202 4.138 4.340 0.000 0.000 0.208 308 Q C -0.162 175.658 176.000 -0.300 0.000 0.989 308 Q CA 1.607 57.307 55.803 -0.171 0.000 0.872 308 Q CB 0.167 28.840 28.738 -0.110 0.000 0.909 308 Q HN 0.491 nan 8.270 nan 0.000 0.420 309 D N 0.382 120.651 120.400 -0.219 0.000 2.892 309 D HA 0.094 4.734 4.640 0.000 0.000 0.291 309 D C -1.093 175.154 176.300 -0.088 0.000 1.341 309 D CA 0.046 53.959 54.000 -0.146 0.000 0.844 309 D CB 0.505 41.330 40.800 0.040 0.000 1.093 309 D HN 0.122 nan 8.370 nan 0.000 0.480 310 D N -0.091 120.198 120.400 -0.185 0.000 2.634 310 D HA 0.099 4.739 4.640 0.000 0.000 0.318 310 D C 0.685 177.023 176.300 0.063 0.000 1.226 310 D CA -0.631 53.359 54.000 -0.017 0.000 0.899 310 D CB -0.318 40.459 40.800 -0.039 0.000 1.025 310 D HN -0.109 nan 8.370 nan 0.000 0.501 311 F N 1.214 121.223 119.950 0.097 0.000 2.216 311 F HA -0.035 4.492 4.527 0.000 0.000 0.300 311 F C 2.558 178.418 175.800 0.100 0.000 1.085 311 F CA 0.958 59.018 58.000 0.100 0.000 1.326 311 F CB -0.299 38.715 39.000 0.022 0.000 1.027 311 F HN 0.379 nan 8.300 nan 0.000 0.497 312 A N -0.345 122.602 122.820 0.212 0.000 1.917 312 A HA -0.216 4.104 4.320 0.000 0.000 0.219 312 A C 2.383 179.951 177.584 -0.026 0.000 1.182 312 A CA 2.336 54.428 52.037 0.093 0.000 0.633 312 A CB -1.085 17.954 19.000 0.064 0.000 0.819 312 A HN 0.336 nan 8.150 nan 0.000 0.448 313 S N -1.074 114.511 115.700 -0.192 0.000 2.357 313 S HA -0.040 4.430 4.470 0.000 0.000 0.221 313 S C 1.626 175.871 174.600 -0.592 0.000 1.031 313 S CA 1.249 59.032 58.200 -0.694 0.000 0.982 313 S CB -0.565 61.771 63.200 -1.440 0.000 0.853 313 S HN 0.524 nan 8.310 nan 0.000 0.458 314 F N 2.352 122.117 119.950 -0.308 0.000 2.065 314 F HA -0.203 4.324 4.527 0.000 0.000 0.298 314 F C 2.872 178.740 175.800 0.112 0.000 1.112 314 F CA 1.555 59.585 58.000 0.051 0.000 1.212 314 F CB -0.766 38.261 39.000 0.045 0.000 0.975 314 F HN 0.110 nan 8.300 nan 0.000 0.476 315 S N -0.144 115.722 115.700 0.276 0.000 2.359 315 S HA -0.245 4.225 4.470 0.000 0.000 0.224 315 S C 2.296 176.977 174.600 0.135 0.000 1.035 315 S CA 1.105 59.422 58.200 0.193 0.000 1.018 315 S CB -0.838 62.461 63.200 0.164 0.000 0.876 315 S HN 0.412 nan 8.310 nan 0.000 0.448 316 A N 0.772 123.647 122.820 0.092 0.000 1.902 316 A HA -0.089 4.231 4.320 0.000 0.000 0.217 316 A C 1.921 179.592 177.584 0.145 0.000 1.181 316 A CA 1.484 53.568 52.037 0.079 0.000 0.623 316 A CB -0.794 18.223 19.000 0.027 0.000 0.818 316 A HN 0.498 nan 8.150 nan 0.000 0.443 317 F N 1.068 121.033 119.950 0.025 0.000 2.113 317 F HA -0.089 4.438 4.527 0.000 0.000 0.297 317 F C 2.485 178.328 175.800 0.072 0.000 1.103 317 F CA 2.163 60.219 58.000 0.094 0.000 1.248 317 F CB -0.649 38.487 39.000 0.226 0.000 0.999 317 F HN 0.186 nan 8.300 nan 0.000 0.475 318 T N 0.566 115.171 114.554 0.085 0.000 2.821 318 T HA -0.211 4.139 4.350 0.000 0.000 0.267 318 T C 2.031 176.695 174.700 -0.060 0.000 1.046 318 T CA 1.579 63.654 62.100 -0.042 0.000 1.139 318 T CB -0.310 68.596 68.868 0.062 0.000 0.871 318 T HN 0.242 nan 8.240 nan 0.000 0.454 319 K N 0.716 121.117 120.400 0.002 0.000 2.063 319 K HA -0.179 4.141 4.320 0.000 0.000 0.208 319 K C 1.529 178.110 176.600 -0.032 0.000 1.048 319 K CA 1.766 58.054 56.287 0.001 0.000 0.928 319 K CB -0.042 32.476 32.500 0.030 0.000 0.713 319 K HN 0.196 nan 8.250 nan 0.000 0.442 320 D N -0.126 120.241 120.400 -0.056 0.000 2.120 320 D HA -0.109 4.531 4.640 0.000 0.000 0.202 320 D C 1.785 178.009 176.300 -0.128 0.000 0.972 320 D CA 1.599 55.558 54.000 -0.068 0.000 0.837 320 D CB 0.133 40.914 40.800 -0.033 0.000 0.989 320 D HN 0.280 nan 8.370 nan 0.000 0.469 321 V N -2.297 117.456 119.914 -0.268 0.000 3.661 321 V HA 0.403 4.523 4.120 0.000 0.000 0.271 321 V C 2.033 177.994 176.094 -0.222 0.000 1.315 321 V CA 0.773 62.903 62.300 -0.282 0.000 1.072 321 V CB -0.085 31.432 31.823 -0.510 0.000 0.830 321 V HN 0.075 nan 8.190 nan 0.000 0.443 322 G N 1.070 109.749 108.800 -0.202 0.000 2.503 322 G HA2 -0.274 3.686 3.960 0.000 0.000 0.221 322 G HA3 -0.274 3.686 3.960 0.000 0.000 0.221 322 G C 1.342 176.193 174.900 -0.082 0.000 1.131 322 G CA 1.378 46.398 45.100 -0.134 0.000 0.756 322 G HN 0.635 nan 8.290 nan 0.000 0.572 323 E N -0.025 120.139 120.200 -0.061 0.000 2.077 323 E HA -0.086 4.264 4.350 0.000 0.000 0.193 323 E C 2.378 178.960 176.600 -0.031 0.000 0.989 323 E CA 1.031 57.410 56.400 -0.035 0.000 0.800 323 E CB -0.044 29.642 29.700 -0.024 0.000 0.746 323 E HN 0.419 nan 8.360 nan 0.000 0.452 324 K N -0.309 120.071 120.400 -0.034 0.000 2.350 324 K HA 0.115 4.435 4.320 0.000 0.000 0.196 324 K C 0.453 177.048 176.600 -0.008 0.000 1.084 324 K CA 0.405 56.685 56.287 -0.012 0.000 0.967 324 K CB 0.927 33.432 32.500 0.008 0.000 0.950 324 K HN -0.085 nan 8.250 nan 0.000 0.512 325 T N 1.186 115.716 114.554 -0.041 0.000 2.895 325 T HA 0.168 4.518 4.350 0.000 0.000 0.283 325 T C -0.770 173.890 174.700 -0.067 0.000 1.014 325 T CA -0.543 61.539 62.100 -0.029 0.000 1.037 325 T CB 2.133 70.972 68.868 -0.049 0.000 1.006 325 T HN -0.003 nan 8.240 nan 0.000 0.468 326 Q N 1.708 121.494 119.800 -0.024 0.000 2.256 326 Q HA 0.513 4.853 4.340 0.000 0.000 0.254 326 Q C -1.439 174.512 176.000 -0.082 0.000 0.916 326 Q CA -0.538 55.227 55.803 -0.063 0.000 0.932 326 Q CB 0.813 29.556 28.738 0.008 0.000 1.207 326 Q HN 0.427 nan 8.270 nan 0.000 0.426 327 V N 6.650 126.494 119.914 -0.116 0.000 2.304 327 V HA 0.342 4.462 4.120 0.000 0.000 0.278 327 V C -0.138 175.881 176.094 -0.125 0.000 1.018 327 V CA -0.509 61.759 62.300 -0.053 0.000 0.814 327 V CB 0.917 32.769 31.823 0.047 0.000 1.021 327 V HN 0.731 nan 8.190 nan 0.000 0.440 328 I N 3.619 124.117 120.570 -0.119 0.000 2.428 328 I HA 0.540 4.710 4.170 0.000 0.000 0.289 328 I C 1.007 177.082 176.117 -0.070 0.000 1.019 328 I CA -0.047 61.167 61.300 -0.143 0.000 1.351 328 I CB 1.381 39.289 38.000 -0.155 0.000 1.412 328 I HN 0.645 nan 8.210 nan 0.000 0.513 329 G N 3.242 111.974 108.800 -0.113 0.000 2.370 329 G HA2 0.306 4.266 3.960 0.000 0.000 0.317 329 G HA3 0.306 4.266 3.960 0.000 0.000 0.317 329 G C -0.423 174.431 174.900 -0.076 0.000 1.162 329 G CA -0.192 44.844 45.100 -0.106 0.000 0.922 329 G HN 0.677 nan 8.290 nan 0.000 0.454 330 D N 1.176 121.535 120.400 -0.068 0.000 3.136 330 D HA -0.014 4.626 4.640 0.000 0.000 0.254 330 D C 1.401 177.660 176.300 -0.069 0.000 1.563 330 D CA 0.179 54.146 54.000 -0.055 0.000 1.225 330 D CB 0.278 41.053 40.800 -0.042 0.000 1.079 330 D HN 0.185 nan 8.370 nan 0.000 0.314 331 D N 0.634 120.994 120.400 -0.067 0.000 2.218 331 D HA -0.079 4.561 4.640 0.000 0.000 0.204 331 D C 1.916 178.127 176.300 -0.148 0.000 0.976 331 D CA 0.365 54.319 54.000 -0.077 0.000 0.853 331 D CB -0.106 40.660 40.800 -0.058 0.000 0.939 331 D HN 0.334 nan 8.370 nan 0.000 0.481 332 I N -0.157 120.282 120.570 -0.218 0.000 3.111 332 I HA -0.094 4.076 4.170 0.000 0.000 0.272 332 I C 1.178 177.116 176.117 -0.297 0.000 1.268 332 I CA 0.676 61.751 61.300 -0.375 0.000 1.467 332 I CB 0.238 37.813 38.000 -0.708 0.000 1.087 332 I HN -0.051 nan 8.210 nan 0.000 0.467 333 L N -0.485 120.623 121.223 -0.192 0.000 2.730 333 L HA 0.161 4.501 4.340 0.000 0.000 0.236 333 L C 1.227 178.035 176.870 -0.103 0.000 1.061 333 L CA 0.330 55.102 54.840 -0.114 0.000 0.898 333 L CB 0.194 42.248 42.059 -0.009 0.000 1.270 333 L HN 0.059 nan 8.230 nan 0.000 0.500 334 V N -0.838 119.030 119.914 -0.077 0.000 5.359 334 V HA -0.324 3.796 4.120 0.000 0.000 0.278 334 V C 0.522 176.621 176.094 0.009 0.000 0.622 334 V CA 0.675 62.960 62.300 -0.025 0.000 0.649 334 V CB -3.428 28.395 31.823 0.000 0.000 0.408 334 V HN 0.644 nan 8.190 nan 0.000 0.918 335 T N -0.640 113.922 114.554 0.014 0.000 3.669 335 T HA -0.272 4.078 4.350 0.000 0.000 0.371 335 T C 0.279 175.007 174.700 0.047 0.000 0.763 335 T CA 1.619 63.740 62.100 0.034 0.000 1.877 335 T CB -1.531 67.359 68.868 0.037 0.000 1.799 335 T HN 1.414 nan 8.240 nan 0.000 0.720 336 N N 0.523 119.248 118.700 0.043 0.000 2.392 336 N HA 0.289 5.029 4.740 0.000 0.000 0.283 336 N C 1.122 176.675 175.510 0.072 0.000 1.003 336 N CA -0.883 52.212 53.050 0.075 0.000 0.892 336 N CB 0.830 39.373 38.487 0.092 0.000 1.193 336 N HN -0.060 nan 8.380 nan 0.000 0.487 337 I N 3.389 124.004 120.570 0.076 0.000 2.118 337 I HA -0.280 3.890 4.170 0.000 0.000 0.241 337 I C 2.095 178.243 176.117 0.051 0.000 1.070 337 I CA 1.167 62.492 61.300 0.043 0.000 1.327 337 I CB -0.705 37.316 38.000 0.034 0.000 1.034 337 I HN 0.615 nan 8.210 nan 0.000 0.405 338 L N -0.145 121.146 121.223 0.113 0.000 2.083 338 L HA -0.194 4.146 4.340 0.000 0.000 0.209 338 L C 2.827 179.821 176.870 0.207 0.000 1.083 338 L CA 1.031 55.949 54.840 0.130 0.000 0.752 338 L CB -0.570 41.565 42.059 0.127 0.000 0.899 338 L HN 0.214 nan 8.230 nan 0.000 0.433 339 R N 0.275 120.908 120.500 0.222 0.000 2.066 339 R HA -0.077 4.263 4.340 0.000 0.000 0.232 339 R C 2.191 178.540 176.300 0.082 0.000 1.131 339 R CA 1.379 57.544 56.100 0.108 0.000 0.955 339 R CB -0.764 29.473 30.300 -0.106 0.000 0.851 339 R HN 0.380 nan 8.270 nan 0.000 0.432 340 I N 1.164 121.761 120.570 0.046 0.000 2.163 340 I HA -0.280 3.890 4.170 0.000 0.000 0.243 340 I C 2.165 178.229 176.117 -0.088 0.000 1.085 340 I CA 1.511 62.809 61.300 -0.003 0.000 1.347 340 I CB -0.356 37.602 38.000 -0.069 0.000 1.044 340 I HN 0.248 nan 8.210 nan 0.000 0.408 341 E N 0.705 120.861 120.200 -0.072 0.000 2.077 341 E HA -0.278 4.072 4.350 0.000 0.000 0.193 341 E C 2.168 178.732 176.600 -0.060 0.000 0.989 341 E CA 1.154 57.496 56.400 -0.096 0.000 0.800 341 E CB -0.115 29.539 29.700 -0.076 0.000 0.746 341 E HN 0.383 nan 8.360 nan 0.000 0.452 342 K N 0.833 121.223 120.400 -0.016 0.000 2.057 342 K HA -0.139 4.181 4.320 0.000 0.000 0.207 342 K C 2.139 178.712 176.600 -0.045 0.000 1.049 342 K CA 1.138 57.385 56.287 -0.066 0.000 0.931 342 K CB -0.083 32.371 32.500 -0.077 0.000 0.714 342 K HN 0.079 nan 8.250 nan 0.000 0.440 343 A N 1.365 124.251 122.820 0.111 0.000 1.902 343 A HA -0.119 4.201 4.320 0.000 0.000 0.217 343 A C 2.111 179.868 177.584 0.288 0.000 1.181 343 A CA 1.262 53.475 52.037 0.293 0.000 0.623 343 A CB -0.599 18.676 19.000 0.457 0.000 0.818 343 A HN 0.313 nan 8.150 nan 0.000 0.443 344 L N -0.591 120.703 121.223 0.118 0.000 2.017 344 L HA -0.228 4.112 4.340 0.000 0.000 0.208 344 L C 2.643 179.549 176.870 0.060 0.000 1.073 344 L CA 2.019 56.885 54.840 0.044 0.000 0.745 344 L CB -0.482 41.434 42.059 -0.238 0.000 0.894 344 L HN 0.474 nan 8.230 nan 0.000 0.432 345 K N 0.130 120.531 120.400 0.002 0.000 2.074 345 K HA -0.226 4.094 4.320 0.000 0.000 0.209 345 K C 1.352 177.962 176.600 0.018 0.000 1.048 345 K CA 2.063 58.342 56.287 -0.012 0.000 0.926 345 K CB 0.019 32.487 32.500 -0.054 0.000 0.713 345 K HN 0.268 nan 8.250 nan 0.000 0.444 346 D N 0.239 120.661 120.400 0.037 0.000 2.348 346 D HA 0.011 4.651 4.640 0.000 0.000 0.211 346 D C -0.347 176.038 176.300 0.141 0.000 0.998 346 D CA 0.388 54.429 54.000 0.070 0.000 0.873 346 D CB 0.279 41.112 40.800 0.056 0.000 0.925 346 D HN 0.160 nan 8.370 nan 0.000 0.524 347 K N -0.297 120.217 120.400 0.191 0.000 3.244 347 K HA -0.214 4.106 4.320 0.000 0.000 0.270 347 K C 0.715 177.445 176.600 0.217 0.000 1.016 347 K CA 0.293 56.717 56.287 0.229 0.000 0.754 347 K CB -1.296 31.300 32.500 0.160 0.000 1.326 347 K HN 0.195 nan 8.250 nan 0.000 0.465 348 A N -0.746 122.230 122.820 0.259 0.000 1.975 348 A HA 0.048 4.368 4.320 0.000 0.000 0.215 348 A C 1.001 178.678 177.584 0.154 0.000 1.170 348 A CA 1.136 53.319 52.037 0.243 0.000 0.656 348 A CB 0.292 19.423 19.000 0.218 0.000 0.821 348 A HN 0.560 nan 8.150 nan 0.000 0.449 349 C N -1.586 117.679 119.300 -0.058 0.000 3.119 349 C HA 0.625 5.085 4.460 0.000 0.000 0.359 349 C C 0.315 174.806 174.990 -0.831 0.000 1.486 349 C CA -0.075 58.677 59.018 -0.443 0.000 1.556 349 C CB 1.466 28.684 27.740 -0.870 0.000 2.063 349 C HN 0.703 nan 8.230 nan 0.000 0.454 350 N N -0.942 117.162 118.700 -0.994 0.000 2.286 350 N HA 0.247 4.987 4.740 0.000 0.000 0.245 350 N C -0.932 174.118 175.510 -0.768 0.000 1.363 350 N CA -0.056 52.408 53.050 -0.976 0.000 0.822 350 N CB 0.199 38.463 38.487 -0.372 0.000 1.345 350 N HN 0.791 nan 8.380 nan 0.000 0.494 351 C N 0.551 119.342 119.300 -0.849 0.000 3.218 351 C HA 0.628 5.088 4.460 0.000 0.000 0.420 351 C C -1.788 173.085 174.990 -0.195 0.000 0.987 351 C CA -1.133 57.683 59.018 -0.337 0.000 1.196 351 C CB 0.063 27.661 27.740 -0.237 0.000 1.576 351 C HN 0.432 nan 8.230 nan 0.000 0.594 352 L N 5.373 126.632 121.223 0.061 0.000 2.307 352 L HA 0.784 5.124 4.340 0.000 0.000 0.282 352 L C -0.648 176.229 176.870 0.012 0.000 1.051 352 L CA -0.206 54.701 54.840 0.112 0.000 0.804 352 L CB 1.381 43.573 42.059 0.222 0.000 1.197 352 L HN 0.736 nan 8.230 nan 0.000 0.431 353 L N 5.746 126.964 121.223 -0.009 0.000 2.259 353 L HA 0.425 4.765 4.340 0.000 0.000 0.288 353 L C -0.915 175.953 176.870 -0.004 0.000 1.051 353 L CA -0.155 54.664 54.840 -0.035 0.000 0.824 353 L CB 0.889 42.918 42.059 -0.050 0.000 1.206 353 L HN 0.691 nan 8.230 nan 0.000 0.429 354 L N 6.076 127.298 121.223 -0.001 0.000 2.261 354 L HA 0.385 4.725 4.340 0.000 0.000 0.289 354 L C -0.499 176.386 176.870 0.023 0.000 1.059 354 L CA 0.241 55.092 54.840 0.018 0.000 0.816 354 L CB 0.156 42.226 42.059 0.019 0.000 1.191 354 L HN 0.533 nan 8.230 nan 0.000 0.431 355 K N 4.467 124.885 120.400 0.030 0.000 2.464 355 K HA 0.252 4.572 4.320 0.000 0.000 0.252 355 K C 0.899 177.527 176.600 0.048 0.000 1.000 355 K CA -0.527 55.781 56.287 0.036 0.000 0.951 355 K CB 1.714 34.226 32.500 0.020 0.000 1.183 355 K HN 0.468 nan 8.250 nan 0.000 0.445 356 V N 1.869 121.826 119.914 0.072 0.000 2.250 356 V HA -0.381 3.739 4.120 0.000 0.000 0.250 356 V C 2.144 178.266 176.094 0.047 0.000 1.060 356 V CA 2.367 64.717 62.300 0.083 0.000 1.030 356 V CB -0.523 31.392 31.823 0.152 0.000 0.643 356 V HN 0.840 nan 8.190 nan 0.000 0.445 357 N N 0.509 119.229 118.700 0.032 0.000 2.520 357 N HA -0.218 4.522 4.740 0.000 0.000 0.185 357 N C 1.773 177.294 175.510 0.018 0.000 1.068 357 N CA 1.599 54.656 53.050 0.011 0.000 0.911 357 N CB -0.395 38.092 38.487 -0.000 0.000 0.961 357 N HN 0.699 nan 8.380 nan 0.000 0.446 358 Q N 0.044 119.859 119.800 0.026 0.000 2.230 358 Q HA 0.101 4.441 4.340 0.000 0.000 0.202 358 Q C 1.846 177.871 176.000 0.042 0.000 0.963 358 Q CA 0.690 56.511 55.803 0.030 0.000 0.866 358 Q CB 0.080 28.834 28.738 0.027 0.000 0.931 358 Q HN 0.510 nan 8.270 nan 0.000 0.452 359 I N -2.037 118.559 120.570 0.044 0.000 3.265 359 I HA 0.117 4.287 4.170 0.000 0.000 0.282 359 I C 1.134 177.279 176.117 0.047 0.000 1.207 359 I CA 1.149 62.481 61.300 0.054 0.000 1.449 359 I CB 0.429 38.462 38.000 0.054 0.000 1.121 359 I HN 0.438 nan 8.210 nan 0.000 0.442 360 G N 0.684 109.501 108.800 0.030 0.000 2.259 360 G HA2 -0.245 3.715 3.960 0.000 0.000 0.217 360 G HA3 -0.245 3.715 3.960 0.000 0.000 0.217 360 G C 0.354 175.250 174.900 -0.006 0.000 1.001 360 G CA 0.228 45.336 45.100 0.013 0.000 0.627 360 G HN 0.683 nan 8.290 nan 0.000 0.501 361 S N -1.369 114.332 115.700 0.001 0.000 2.607 361 S HA 0.717 5.187 4.470 0.000 0.000 0.273 361 S C 0.803 175.409 174.600 0.010 0.000 1.148 361 S CA 0.123 58.315 58.200 -0.013 0.000 0.833 361 S CB 1.937 65.126 63.200 -0.019 0.000 1.130 361 S HN 0.807 nan 8.310 nan 0.000 0.470 362 V N 1.373 121.293 119.914 0.010 0.000 2.307 362 V HA -0.138 3.982 4.120 0.000 0.000 0.245 362 V C 2.689 178.814 176.094 0.051 0.000 1.045 362 V CA 2.646 64.986 62.300 0.066 0.000 1.024 362 V CB -1.451 30.424 31.823 0.087 0.000 0.651 362 V HN 1.032 nan 8.190 nan 0.000 0.449 363 T N -0.126 114.440 114.554 0.020 0.000 2.622 363 T HA -0.239 4.111 4.350 0.000 0.000 0.266 363 T C 1.812 176.518 174.700 0.011 0.000 1.047 363 T CA 1.929 64.032 62.100 0.005 0.000 1.159 363 T CB -0.326 68.536 68.868 -0.010 0.000 0.863 363 T HN 0.587 nan 8.240 nan 0.000 0.422 364 E N 1.074 121.282 120.200 0.014 0.000 2.118 364 E HA -0.120 4.230 4.350 0.000 0.000 0.195 364 E C 2.531 179.149 176.600 0.031 0.000 0.992 364 E CA 1.021 57.435 56.400 0.023 0.000 0.804 364 E CB -0.260 29.459 29.700 0.031 0.000 0.741 364 E HN 0.490 nan 8.360 nan 0.000 0.458 365 A N 1.092 123.937 122.820 0.041 0.000 1.933 365 A HA -0.168 4.152 4.320 0.000 0.000 0.218 365 A C 2.161 179.768 177.584 0.039 0.000 1.175 365 A CA 1.055 53.123 52.037 0.051 0.000 0.628 365 A CB -0.507 18.543 19.000 0.082 0.000 0.814 365 A HN 0.145 nan 8.150 nan 0.000 0.444 366 I N 0.211 120.799 120.570 0.031 0.000 2.252 366 I HA -0.258 3.912 4.170 0.000 0.000 0.245 366 I C 2.590 178.708 176.117 0.001 0.000 1.102 366 I CA 1.722 63.029 61.300 0.012 0.000 1.385 366 I CB -0.421 37.578 38.000 -0.001 0.000 1.064 366 I HN 0.648 nan 8.210 nan 0.000 0.414 367 E N 1.754 121.954 120.200 0.001 0.000 2.274 367 E HA -0.121 4.229 4.350 0.000 0.000 0.194 367 E C 2.106 178.702 176.600 -0.007 0.000 0.996 367 E CA 0.998 57.394 56.400 -0.007 0.000 0.840 367 E CB -0.135 29.561 29.700 -0.006 0.000 0.772 367 E HN 0.429 nan 8.360 nan 0.000 0.491 368 A N 1.302 124.126 122.820 0.005 0.000 1.897 368 A HA -0.118 4.202 4.320 0.000 0.000 0.215 368 A C 2.431 180.018 177.584 0.005 0.000 1.181 368 A CA 1.088 53.129 52.037 0.007 0.000 0.620 368 A CB -1.074 17.941 19.000 0.025 0.000 0.821 368 A HN 0.542 nan 8.150 nan 0.000 0.443 369 C N -0.291 119.016 119.300 0.012 0.000 2.432 369 C HA -0.033 4.427 4.460 0.000 0.000 0.277 369 C C 2.624 177.616 174.990 0.003 0.000 1.249 369 C CA 1.185 60.211 59.018 0.014 0.000 1.725 369 C CB -1.560 26.186 27.740 0.011 0.000 2.028 369 C HN 0.580 nan 8.230 nan 0.000 0.477 370 L N 0.411 121.629 121.223 -0.009 0.000 2.083 370 L HA -0.114 4.226 4.340 0.000 0.000 0.209 370 L C 2.521 179.369 176.870 -0.037 0.000 1.083 370 L CA 1.035 55.864 54.840 -0.019 0.000 0.752 370 L CB -0.776 41.270 42.059 -0.022 0.000 0.899 370 L HN 0.393 nan 8.230 nan 0.000 0.433 371 L N 0.172 121.364 121.223 -0.052 0.000 2.056 371 L HA -0.115 4.225 4.340 0.000 0.000 0.207 371 L C 2.616 179.397 176.870 -0.148 0.000 1.078 371 L CA 1.992 56.773 54.840 -0.099 0.000 0.749 371 L CB -0.717 41.278 42.059 -0.105 0.000 0.901 371 L HN 0.127 nan 8.230 nan 0.000 0.433 372 A N -1.002 121.758 122.820 -0.100 0.000 1.858 372 A HA -0.252 4.068 4.320 0.000 0.000 0.216 372 A C 2.186 179.777 177.584 0.013 0.000 1.190 372 A CA 1.796 53.792 52.037 -0.069 0.000 0.617 372 A CB -0.670 18.404 19.000 0.123 0.000 0.827 372 A HN 0.626 nan 8.150 nan 0.000 0.443 373 Q N -0.687 119.136 119.800 0.037 0.000 2.096 373 Q HA -0.208 4.132 4.340 0.000 0.000 0.204 373 Q C 2.149 178.170 176.000 0.035 0.000 0.982 373 Q CA 1.814 57.654 55.803 0.062 0.000 0.850 373 Q CB -0.205 28.556 28.738 0.039 0.000 0.901 373 Q HN 0.714 nan 8.270 nan 0.000 0.422 374 K N 0.131 120.520 120.400 -0.018 0.000 2.283 374 K HA -0.046 4.275 4.320 0.000 0.000 0.202 374 K C 1.270 177.837 176.600 -0.055 0.000 1.048 374 K CA 1.057 57.322 56.287 -0.036 0.000 0.948 374 K CB 0.184 32.652 32.500 -0.054 0.000 0.742 374 K HN -0.013 nan 8.250 nan 0.000 0.458 375 S N -0.575 115.065 115.700 -0.100 0.000 2.575 375 S HA 0.151 4.622 4.470 0.000 0.000 0.215 375 S C 0.805 175.410 174.600 0.008 0.000 0.966 375 S CA 0.426 58.537 58.200 -0.148 0.000 0.911 375 S CB 0.864 63.803 63.200 -0.435 0.000 0.780 375 S HN 0.632 nan 8.310 nan 0.000 0.514 376 G N 0.514 109.382 108.800 0.113 0.000 2.157 376 G HA2 -0.222 3.738 3.960 0.000 0.000 0.248 376 G HA3 -0.222 3.738 3.960 0.000 0.000 0.248 376 G C -0.186 175.012 174.900 0.496 0.000 0.979 376 G CA -0.326 44.914 45.100 0.234 0.000 0.650 376 G HN 0.374 nan 8.290 nan 0.000 0.529 377 W N 0.539 121.898 121.300 0.098 0.000 2.283 377 W HA 0.676 5.336 4.660 0.000 0.000 0.341 377 W C 0.956 177.455 176.519 -0.033 0.000 1.206 377 W CA 0.013 57.382 57.345 0.041 0.000 1.294 377 W CB 0.794 30.258 29.460 0.005 0.000 1.154 377 W HN 0.426 nan 8.180 nan 0.000 0.613 378 G N 0.051 108.872 108.800 0.036 0.000 2.511 378 G HA2 0.609 4.569 3.960 0.000 0.000 0.316 378 G HA3 0.609 4.569 3.960 0.000 0.000 0.316 378 G C -1.673 173.221 174.900 -0.009 0.000 1.210 378 G CA -0.625 44.395 45.100 -0.134 0.000 0.969 378 G HN 0.273 nan 8.290 nan 0.000 0.492 379 V N -0.134 119.758 119.914 -0.037 0.000 2.733 379 V HA 0.466 4.586 4.120 0.000 0.000 0.306 379 V C -0.577 175.484 176.094 -0.054 0.000 1.084 379 V CA -0.669 61.624 62.300 -0.012 0.000 0.905 379 V CB 1.758 33.588 31.823 0.013 0.000 1.010 379 V HN 0.844 nan 8.190 nan 0.000 0.424 380 Q N 3.322 123.075 119.800 -0.079 0.000 2.320 380 Q HA 0.603 4.943 4.340 0.000 0.000 0.268 380 Q C -1.462 174.481 176.000 -0.094 0.000 1.023 380 Q CA -0.479 55.245 55.803 -0.133 0.000 0.744 380 Q CB 2.103 30.684 28.738 -0.261 0.000 1.246 380 Q HN 0.610 nan 8.270 nan 0.000 0.462 381 V N 3.110 122.980 119.914 -0.074 0.000 2.521 381 V HA 0.212 4.332 4.120 0.000 0.000 0.286 381 V C 0.192 176.265 176.094 -0.036 0.000 1.034 381 V CA 0.169 62.443 62.300 -0.043 0.000 1.045 381 V CB 1.115 32.911 31.823 -0.045 0.000 0.974 381 V HN 0.763 nan 8.190 nan 0.000 0.480 382 S N 3.639 119.345 115.700 0.010 0.000 2.607 382 S HA 0.594 5.064 4.470 0.000 0.000 0.303 382 S C -0.447 174.239 174.600 0.143 0.000 1.086 382 S CA -0.861 57.390 58.200 0.085 0.000 0.995 382 S CB 0.983 64.224 63.200 0.067 0.000 1.084 382 S HN 0.964 nan 8.310 nan 0.000 0.507 383 H N 1.885 120.934 119.070 -0.036 0.000 2.500 383 H HA 0.666 5.223 4.556 0.000 0.000 0.351 383 H C -0.411 174.909 175.328 -0.014 0.000 1.281 383 H CA -0.820 55.211 56.048 -0.028 0.000 1.368 383 H CB 0.200 29.934 29.762 -0.046 0.000 1.616 383 H HN 0.428 nan 8.280 nan 0.000 0.591 384 R N -0.222 120.200 120.500 -0.131 0.000 2.856 384 R HA 0.287 4.627 4.340 0.000 0.000 0.258 384 R C 1.256 177.398 176.300 -0.263 0.000 1.066 384 R CA -0.886 55.097 56.100 -0.194 0.000 1.045 384 R CB 0.914 31.170 30.300 -0.073 0.000 1.178 384 R HN 0.753 nan 8.270 nan 0.000 0.499 385 S N 0.071 115.651 115.700 -0.200 0.000 2.370 385 S HA -0.073 4.397 4.470 0.000 0.000 0.226 385 S C 1.061 175.606 174.600 -0.092 0.000 1.033 385 S CA 1.583 59.683 58.200 -0.166 0.000 1.011 385 S CB -0.078 63.053 63.200 -0.114 0.000 0.852 385 S HN 0.717 nan 8.310 nan 0.000 0.457 386 G N 2.035 110.799 108.800 -0.060 0.000 2.468 386 G HA2 0.521 4.481 3.960 0.000 0.000 0.320 386 G HA3 0.521 4.481 3.960 0.000 0.000 0.320 386 G C -0.412 174.476 174.900 -0.019 0.000 1.137 386 G CA -0.421 44.660 45.100 -0.030 0.000 0.984 386 G HN 0.028 nan 8.290 nan 0.000 0.462 387 E N 0.425 120.624 120.200 -0.002 0.000 2.390 387 E HA 0.688 5.038 4.350 0.000 0.000 0.249 387 E C 0.330 176.937 176.600 0.011 0.000 0.981 387 E CA -0.445 55.964 56.400 0.014 0.000 0.860 387 E CB 2.041 31.765 29.700 0.039 0.000 1.278 387 E HN 0.595 nan 8.360 nan 0.000 0.416 388 T N -2.656 111.907 114.554 0.016 0.000 2.778 388 T HA 0.317 4.667 4.350 0.000 0.000 0.293 388 T C 0.513 175.224 174.700 0.019 0.000 1.144 388 T CA -0.610 61.498 62.100 0.013 0.000 1.010 388 T CB 0.752 69.625 68.868 0.009 0.000 1.325 388 T HN 0.107 nan 8.240 nan 0.000 0.515 389 E N 0.649 120.860 120.200 0.019 0.000 2.153 389 E HA -0.012 4.338 4.350 0.000 0.000 0.194 389 E C 0.607 177.225 176.600 0.029 0.000 0.988 389 E CA 0.816 57.228 56.400 0.022 0.000 0.811 389 E CB -0.319 29.394 29.700 0.022 0.000 0.746 389 E HN 0.661 nan 8.360 nan 0.000 0.466 390 D N 0.506 120.929 120.400 0.038 0.000 2.581 390 D HA -0.073 4.567 4.640 0.000 0.000 0.238 390 D C 0.174 176.519 176.300 0.076 0.000 1.145 390 D CA 0.360 54.398 54.000 0.064 0.000 0.866 390 D CB 0.452 41.291 40.800 0.064 0.000 1.151 390 D HN 0.095 nan 8.370 nan 0.000 0.500 391 S N 3.378 119.129 115.700 0.084 0.000 2.622 391 S HA -0.005 4.465 4.470 0.000 0.000 0.236 391 S C 1.588 176.240 174.600 0.087 0.000 0.956 391 S CA -0.706 57.527 58.200 0.055 0.000 0.971 391 S CB -0.399 62.816 63.200 0.025 0.000 0.782 391 S HN 0.504 nan 8.310 nan 0.000 0.468 392 F N 3.754 123.711 119.950 0.012 0.000 2.087 392 F HA -0.190 4.337 4.527 0.000 0.000 0.299 392 F C 1.820 177.629 175.800 0.016 0.000 1.100 392 F CA 2.085 60.099 58.000 0.024 0.000 1.226 392 F CB -0.388 38.628 39.000 0.025 0.000 0.983 392 F HN 0.428 nan 8.300 nan 0.000 0.479 393 I N -1.100 119.464 120.570 -0.011 0.000 2.700 393 I HA -0.082 4.088 4.170 0.000 0.000 0.261 393 I C 2.146 178.152 176.117 -0.186 0.000 1.219 393 I CA 1.278 62.499 61.300 -0.131 0.000 1.463 393 I CB -1.178 36.824 38.000 0.005 0.000 1.092 393 I HN 0.166 nan 8.210 nan 0.000 0.452 394 A N 1.788 124.514 122.820 -0.157 0.000 1.897 394 A HA -0.157 4.163 4.320 0.000 0.000 0.215 394 A C 1.738 179.237 177.584 -0.141 0.000 1.181 394 A CA 1.960 53.915 52.037 -0.136 0.000 0.620 394 A CB -0.660 18.278 19.000 -0.103 0.000 0.821 394 A HN 0.479 nan 8.150 nan 0.000 0.443 395 D N -0.681 119.620 120.400 -0.165 0.000 2.234 395 D HA -0.044 4.597 4.640 0.000 0.000 0.205 395 D C 1.715 177.906 176.300 -0.182 0.000 0.962 395 D CA 0.628 54.568 54.000 -0.100 0.000 0.855 395 D CB -0.127 40.660 40.800 -0.023 0.000 0.951 395 D HN 0.326 nan 8.370 nan 0.000 0.500 396 L N 0.384 121.372 121.223 -0.390 0.000 2.027 396 L HA -0.072 4.268 4.340 0.000 0.000 0.206 396 L C 2.130 178.903 176.870 -0.161 0.000 1.074 396 L CA 1.293 55.923 54.840 -0.348 0.000 0.745 396 L CB -0.627 41.152 42.059 -0.467 0.000 0.898 396 L HN 0.008 nan 8.230 nan 0.000 0.433 397 V N -1.235 118.596 119.914 -0.138 0.000 2.490 397 V HA -0.212 3.908 4.120 0.000 0.000 0.250 397 V C 2.320 178.376 176.094 -0.063 0.000 1.061 397 V CA 1.856 64.105 62.300 -0.085 0.000 1.064 397 V CB 0.002 31.778 31.823 -0.079 0.000 0.670 397 V HN 0.342 nan 8.190 nan 0.000 0.461 398 V N 0.639 120.514 119.914 -0.065 0.000 2.283 398 V HA -0.035 4.085 4.120 0.000 0.000 0.243 398 V C 2.758 178.853 176.094 0.002 0.000 1.039 398 V CA 1.944 64.218 62.300 -0.043 0.000 1.016 398 V CB -1.451 30.321 31.823 -0.085 0.000 0.650 398 V HN 0.593 nan 8.190 nan 0.000 0.449 399 G N -0.037 108.776 108.800 0.021 0.000 2.442 399 G HA2 -0.210 3.750 3.960 0.000 0.000 0.219 399 G HA3 -0.210 3.750 3.960 0.000 0.000 0.219 399 G C 1.451 176.348 174.900 -0.005 0.000 1.141 399 G CA 0.824 45.941 45.100 0.029 0.000 0.763 399 G HN 0.492 nan 8.290 nan 0.000 0.554 400 L N -0.716 120.492 121.223 -0.024 0.000 2.591 400 L HA 0.262 4.602 4.340 0.000 0.000 0.228 400 L C 1.461 178.321 176.870 -0.016 0.000 1.133 400 L CA -0.124 54.703 54.840 -0.022 0.000 0.880 400 L CB 0.033 42.076 42.059 -0.026 0.000 1.033 400 L HN 0.242 nan 8.230 nan 0.000 0.450 401 R N -0.610 119.881 120.500 -0.016 0.000 3.251 401 R HA -0.241 4.099 4.340 0.000 0.000 0.249 401 R C 0.983 177.270 176.300 -0.022 0.000 0.949 401 R CA 0.265 56.355 56.100 -0.017 0.000 0.645 401 R CB -1.678 28.617 30.300 -0.008 0.000 1.065 401 R HN 0.424 nan 8.270 nan 0.000 0.452 402 C N -1.279 118.005 119.300 -0.027 0.000 2.475 402 C HA 0.142 4.602 4.460 0.000 0.000 0.279 402 C C 2.135 177.108 174.990 -0.029 0.000 1.322 402 C CA 0.863 59.865 59.018 -0.028 0.000 1.734 402 C CB -0.506 27.215 27.740 -0.031 0.000 2.005 402 C HN 0.992 nan 8.230 nan 0.000 0.495 403 G N 0.511 109.293 108.800 -0.029 0.000 2.175 403 G HA2 -0.195 3.765 3.960 0.000 0.000 0.244 403 G HA3 -0.195 3.765 3.960 0.000 0.000 0.244 403 G C -0.101 174.816 174.900 0.029 0.000 0.982 403 G CA 0.497 45.583 45.100 -0.023 0.000 0.641 403 G HN 0.770 nan 8.290 nan 0.000 0.527 404 Q N -1.151 118.665 119.800 0.025 0.000 2.479 404 Q HA 0.787 5.127 4.340 0.000 0.000 0.276 404 Q C -1.242 174.743 176.000 -0.026 0.000 0.989 404 Q CA -1.107 54.731 55.803 0.058 0.000 0.864 404 Q CB 2.299 31.108 28.738 0.117 0.000 1.444 404 Q HN 0.844 nan 8.270 nan 0.000 0.388 405 I N 1.324 121.898 120.570 0.006 0.000 2.722 405 I HA 0.448 4.618 4.170 0.000 0.000 0.292 405 I C -2.017 174.077 176.117 -0.039 0.000 1.267 405 I CA -0.671 60.597 61.300 -0.054 0.000 1.036 405 I CB 2.236 40.200 38.000 -0.059 0.000 1.281 405 I HN 0.811 nan 8.210 nan 0.000 0.423 406 K N 4.562 124.898 120.400 -0.107 0.000 2.394 406 K HA 0.512 4.832 4.320 0.000 0.000 0.260 406 K C -0.841 175.556 176.600 -0.338 0.000 0.967 406 K CA -0.537 55.684 56.287 -0.110 0.000 0.855 406 K CB 1.813 34.284 32.500 -0.049 0.000 1.101 406 K HN 0.376 nan 8.250 nan 0.000 0.433 407 S N 2.801 118.210 115.700 -0.485 0.000 2.835 407 S HA 0.392 4.862 4.470 0.000 0.000 0.248 407 S C 0.216 174.403 174.600 -0.687 0.000 1.070 407 S CA 0.237 57.921 58.200 -0.861 0.000 1.090 407 S CB -0.392 62.395 63.200 -0.689 0.000 0.978 407 S HN 1.252 nan 8.310 nan 0.000 0.510 408 G N 1.185 109.627 108.800 -0.598 0.000 2.698 408 G HA2 -0.151 3.809 3.960 0.000 0.000 0.225 408 G HA3 -0.151 3.809 3.960 0.000 0.000 0.225 408 G C -0.334 174.702 174.900 0.227 0.000 1.345 408 G CA -0.434 44.665 45.100 -0.002 0.000 0.871 408 G HN 0.655 nan 8.290 nan 0.000 0.540 409 S N 1.632 117.414 115.700 0.137 0.000 2.624 409 S HA 0.568 5.038 4.470 0.000 0.000 0.263 409 S C -1.780 172.755 174.600 -0.108 0.000 1.287 409 S CA -0.134 58.061 58.200 -0.009 0.000 0.990 409 S CB 1.455 64.521 63.200 -0.224 0.000 0.950 409 S HN 0.733 nan 8.310 nan 0.000 0.561 410 P HA 0.286 nan 4.420 nan 0.000 0.218 410 P C -0.809 176.193 177.300 -0.496 0.000 1.793 410 P CA 0.072 62.899 63.100 -0.455 0.000 0.941 410 P CB -0.714 30.559 31.700 -0.712 0.000 1.919 411 C N 2.397 121.502 119.300 -0.326 0.000 3.006 411 C HA 0.586 5.046 4.460 0.000 0.000 0.359 411 C C -1.096 173.850 174.990 -0.073 0.000 1.103 411 C CA -0.272 58.612 59.018 -0.223 0.000 1.286 411 C CB 0.503 28.048 27.740 -0.325 0.000 1.694 411 C HN 0.593 nan 8.230 nan 0.000 0.511 412 R N 4.142 124.632 120.500 -0.017 0.000 1.144 412 R HA -0.092 4.248 4.340 0.000 0.000 0.425 412 R C 0.720 177.034 176.300 0.023 0.000 1.320 412 R CA 0.596 56.703 56.100 0.011 0.000 0.888 412 R CB -1.445 28.862 30.300 0.012 0.000 2.911 412 R HN 0.909 nan 8.270 nan 0.000 0.510 413 S N 1.690 117.406 115.700 0.027 0.000 2.465 413 S HA -0.186 4.284 4.470 0.000 0.000 0.241 413 S C 1.719 176.334 174.600 0.024 0.000 1.000 413 S CA 1.510 59.728 58.200 0.030 0.000 0.964 413 S CB -0.081 63.136 63.200 0.029 0.000 0.763 413 S HN 0.730 nan 8.310 nan 0.000 0.512 414 E N 1.394 121.607 120.200 0.022 0.000 2.338 414 E HA -0.099 4.251 4.350 0.000 0.000 0.197 414 E C 1.554 178.153 176.600 -0.001 0.000 1.007 414 E CA 0.795 57.204 56.400 0.016 0.000 0.849 414 E CB -0.110 29.603 29.700 0.023 0.000 0.774 414 E HN 0.283 nan 8.360 nan 0.000 0.506 415 R N 0.436 120.942 120.500 0.010 0.000 2.074 415 R HA 0.308 4.648 4.340 0.000 0.000 0.218 415 R C 2.597 178.881 176.300 -0.027 0.000 1.137 415 R CA 0.634 56.723 56.100 -0.019 0.000 0.998 415 R CB -0.667 29.687 30.300 0.089 0.000 0.895 415 R HN 0.130 nan 8.270 nan 0.000 0.442 416 L N 0.966 122.251 121.223 0.103 0.000 2.191 416 L HA -0.189 4.151 4.340 0.000 0.000 0.212 416 L C 2.344 179.258 176.870 0.073 0.000 1.103 416 L CA 1.147 56.089 54.840 0.170 0.000 0.769 416 L CB -0.671 41.457 42.059 0.115 0.000 0.908 416 L HN 0.410 nan 8.230 nan 0.000 0.438 417 C N -1.151 118.155 119.300 0.011 0.000 2.435 417 C HA -0.077 4.383 4.460 0.000 0.000 0.279 417 C C 2.584 177.551 174.990 -0.039 0.000 1.321 417 C CA 0.108 59.127 59.018 0.001 0.000 1.752 417 C CB -0.655 27.088 27.740 0.005 0.000 1.959 417 C HN 0.322 nan 8.230 nan 0.000 0.500 418 K N 0.679 120.995 120.400 -0.140 0.000 2.007 418 K HA 0.052 4.372 4.320 0.000 0.000 0.206 418 K C 1.764 178.245 176.600 -0.199 0.000 1.047 418 K CA 1.619 57.768 56.287 -0.230 0.000 0.937 418 K CB -0.816 31.434 32.500 -0.416 0.000 0.718 418 K HN 0.639 nan 8.250 nan 0.000 0.438 419 Y N 1.594 121.894 120.300 -0.001 0.000 2.181 419 Y HA -0.158 4.392 4.550 0.000 0.000 0.288 419 Y C 1.876 177.782 175.900 0.010 0.000 1.146 419 Y CA 1.028 59.137 58.100 0.015 0.000 1.164 419 Y CB -0.660 37.844 38.460 0.072 0.000 0.982 419 Y HN 0.124 nan 8.280 nan 0.000 0.515 420 N N 0.022 118.808 118.700 0.144 0.000 2.120 420 N HA -0.185 4.555 4.740 0.000 0.000 0.188 420 N C 1.888 177.425 175.510 0.047 0.000 1.024 420 N CA 1.328 54.428 53.050 0.084 0.000 0.852 420 N CB -0.547 37.978 38.487 0.064 0.000 1.003 420 N HN 0.341 nan 8.380 nan 0.000 0.424 421 Q N 1.020 120.835 119.800 0.025 0.000 2.181 421 Q HA 0.022 4.362 4.340 0.000 0.000 0.205 421 Q C 1.959 177.949 176.000 -0.015 0.000 0.980 421 Q CA 1.089 56.896 55.803 0.007 0.000 0.862 421 Q CB -0.310 28.426 28.738 -0.004 0.000 0.905 421 Q HN 0.400 nan 8.270 nan 0.000 0.429 422 L N -0.894 120.324 121.223 -0.008 0.000 2.093 422 L HA -0.122 4.218 4.340 0.000 0.000 0.208 422 L C 2.420 179.277 176.870 -0.022 0.000 1.085 422 L CA 1.044 55.869 54.840 -0.025 0.000 0.755 422 L CB -0.403 41.670 42.059 0.022 0.000 0.904 422 L HN 0.336 nan 8.230 nan 0.000 0.435 423 M N -0.791 118.816 119.600 0.012 0.000 2.175 423 M HA -0.169 4.311 4.480 0.000 0.000 0.264 423 M C 2.410 178.704 176.300 -0.009 0.000 1.063 423 M CA 1.639 56.941 55.300 0.004 0.000 1.119 423 M CB -0.345 32.267 32.600 0.021 0.000 1.377 423 M HN 0.167 nan 8.290 nan 0.000 0.415 424 R N 0.323 120.821 120.500 -0.004 0.000 2.092 424 R HA -0.018 4.322 4.340 0.000 0.000 0.231 424 R C 2.066 178.349 176.300 -0.027 0.000 1.119 424 R CA 1.148 57.249 56.100 0.002 0.000 0.970 424 R CB -0.413 29.901 30.300 0.023 0.000 0.864 424 R HN 0.387 nan 8.270 nan 0.000 0.440 425 I N 0.780 121.293 120.570 -0.095 0.000 2.226 425 I HA -0.254 3.916 4.170 0.000 0.000 0.245 425 I C 2.611 178.604 176.117 -0.207 0.000 1.100 425 I CA 1.310 62.451 61.300 -0.266 0.000 1.374 425 I CB -0.303 37.409 38.000 -0.480 0.000 1.057 425 I HN 0.270 nan 8.210 nan 0.000 0.413 426 E N 1.135 121.262 120.200 -0.121 0.000 2.077 426 E HA -0.307 4.043 4.350 0.000 0.000 0.193 426 E C 2.117 178.701 176.600 -0.027 0.000 0.989 426 E CA 1.539 57.900 56.400 -0.065 0.000 0.800 426 E CB -0.020 29.659 29.700 -0.036 0.000 0.746 426 E HN 0.446 nan 8.360 nan 0.000 0.452 427 E N -0.067 120.123 120.200 -0.016 0.000 2.058 427 E HA -0.196 4.154 4.350 0.000 0.000 0.194 427 E C 2.063 178.676 176.600 0.022 0.000 0.997 427 E CA 1.619 58.023 56.400 0.007 0.000 0.801 427 E CB -0.016 29.691 29.700 0.012 0.000 0.746 427 E HN 0.123 nan 8.360 nan 0.000 0.450 428 S N 0.646 116.363 115.700 0.029 0.000 2.356 428 S HA -0.122 4.348 4.470 0.000 0.000 0.223 428 S C 1.934 176.581 174.600 0.079 0.000 1.032 428 S CA 1.111 59.354 58.200 0.072 0.000 1.005 428 S CB -0.217 63.066 63.200 0.138 0.000 0.867 428 S HN 0.295 nan 8.310 nan 0.000 0.449 429 L N 1.070 122.326 121.223 0.056 0.000 2.376 429 L HA 0.079 4.419 4.340 0.000 0.000 0.219 429 L C 1.943 178.847 176.870 0.057 0.000 1.133 429 L CA 0.324 55.204 54.840 0.068 0.000 0.816 429 L CB -1.436 40.646 42.059 0.039 0.000 0.933 429 L HN 0.503 nan 8.230 nan 0.000 0.449 430 G N 0.768 109.594 108.800 0.044 0.000 2.672 430 G HA2 -0.481 3.479 3.960 0.000 0.000 0.324 430 G HA3 -0.481 3.479 3.960 0.000 0.000 0.324 430 G C 1.022 175.955 174.900 0.056 0.000 1.286 430 G CA 0.739 45.864 45.100 0.043 0.000 1.004 430 G HN 0.414 nan 8.290 nan 0.000 0.548 431 A N -0.742 122.108 122.820 0.050 0.000 2.172 431 A HA 0.161 4.481 4.320 0.000 0.000 0.216 431 A C 1.870 179.508 177.584 0.089 0.000 1.154 431 A CA 2.143 54.214 52.037 0.057 0.000 0.701 431 A CB -0.316 18.697 19.000 0.022 0.000 0.789 431 A HN 0.563 nan 8.150 nan 0.000 0.465 432 D N -0.360 120.087 120.400 0.080 0.000 2.312 432 D HA -0.002 4.638 4.640 0.000 0.000 0.211 432 D C 1.077 177.432 176.300 0.092 0.000 0.964 432 D CA 0.995 55.045 54.000 0.084 0.000 0.877 432 D CB -0.454 40.392 40.800 0.076 0.000 0.924 432 D HN 0.661 nan 8.370 nan 0.000 0.515 433 C N -1.063 118.293 119.300 0.093 0.000 2.401 433 C HA 0.829 5.289 4.460 0.000 0.000 0.356 433 C C 0.137 175.182 174.990 0.092 0.000 1.192 433 C CA -0.958 58.103 59.018 0.072 0.000 2.028 433 C CB 1.837 29.597 27.740 0.034 0.000 2.344 433 C HN -0.009 nan 8.230 nan 0.000 0.525 434 V N 1.075 121.002 119.914 0.021 0.000 2.925 434 V HA 0.548 4.668 4.120 0.000 0.000 0.311 434 V C -1.627 174.449 176.094 -0.031 0.000 1.104 434 V CA -0.477 61.768 62.300 -0.091 0.000 0.954 434 V CB 2.102 33.816 31.823 -0.181 0.000 1.022 434 V HN 1.001 nan 8.190 nan 0.000 0.427 435 Y N 4.886 125.078 120.300 -0.179 0.000 2.316 435 Y HA 0.583 5.133 4.550 0.000 0.000 0.331 435 Y C 1.056 176.888 175.900 -0.113 0.000 1.083 435 Y CA 0.275 58.303 58.100 -0.120 0.000 1.206 435 Y CB 1.824 40.219 38.460 -0.107 0.000 1.195 435 Y HN 0.864 nan 8.280 nan 0.000 0.497 436 A N 5.142 127.615 122.820 -0.578 0.000 1.892 436 A HA 0.047 4.367 4.320 0.000 0.000 0.218 436 A C 1.960 179.297 177.584 -0.413 0.000 1.188 436 A CA 1.892 53.667 52.037 -0.437 0.000 0.631 436 A CB -1.647 17.152 19.000 -0.335 0.000 0.822 436 A HN 1.658 nan 8.150 nan 0.000 0.447 437 G N -0.919 107.440 108.800 -0.734 0.000 2.634 437 G HA2 -0.384 3.576 3.960 0.000 0.000 0.309 437 G HA3 -0.384 3.576 3.960 0.000 0.000 0.309 437 G C 0.670 175.572 174.900 0.003 0.000 1.265 437 G CA 0.562 45.527 45.100 -0.225 0.000 0.998 437 G HN 0.419 nan 8.290 nan 0.000 0.551 438 E N 1.013 121.252 120.200 0.065 0.000 2.265 438 E HA -0.062 4.288 4.350 0.000 0.000 0.196 438 E C 2.511 179.153 176.600 0.071 0.000 0.996 438 E CA 1.506 57.985 56.400 0.131 0.000 0.832 438 E CB -0.385 29.367 29.700 0.088 0.000 0.756 438 E HN 0.784 nan 8.360 nan 0.000 0.491 439 S N 0.508 116.186 115.700 -0.037 0.000 2.526 439 S HA 0.082 4.552 4.470 0.000 0.000 0.247 439 S C 1.196 175.698 174.600 -0.163 0.000 1.076 439 S CA -0.694 57.426 58.200 -0.134 0.000 1.105 439 S CB -1.141 61.969 63.200 -0.150 0.000 0.793 439 S HN 0.250 nan 8.310 nan 0.000 0.458 440 F N 1.506 121.379 119.950 -0.129 0.000 2.269 440 F HA 0.154 4.681 4.527 0.000 0.000 0.301 440 F C 2.075 177.790 175.800 -0.142 0.000 1.082 440 F CA 0.297 58.215 58.000 -0.136 0.000 1.360 440 F CB -0.552 38.397 39.000 -0.084 0.000 1.041 440 F HN 0.164 nan 8.300 nan 0.000 0.512 441 R N -0.458 119.494 120.500 -0.914 0.000 2.115 441 R HA -0.014 4.326 4.340 0.000 0.000 0.230 441 R C 0.055 175.849 176.300 -0.845 0.000 1.111 441 R CA 1.322 56.929 56.100 -0.821 0.000 0.976 441 R CB -0.426 29.353 30.300 -0.869 0.000 0.870 441 R HN 0.418 nan 8.270 nan 0.000 0.445 442 H N -0.405 118.540 119.070 -0.209 0.000 2.538 442 H HA 0.152 4.708 4.556 0.000 0.000 0.239 442 H C -2.033 173.226 175.328 -0.115 0.000 1.401 442 H CA -1.791 54.185 56.048 -0.120 0.000 1.499 442 H CB 1.393 31.094 29.762 -0.101 0.000 1.624 442 H HN 0.048 nan 8.280 nan 0.000 0.524 443 P HA -0.144 nan 4.420 nan 0.000 0.231 443 P C 1.572 178.844 177.300 -0.048 0.000 1.158 443 P CA 0.715 63.775 63.100 -0.067 0.000 0.763 443 P CB 0.532 32.192 31.700 -0.066 0.000 0.805 444 K N 1.071 121.467 120.400 -0.007 0.000 2.152 444 K HA -0.116 4.204 4.320 0.000 0.000 0.206 444 K C 1.371 177.965 176.600 -0.010 0.000 1.048 444 K CA 1.024 57.311 56.287 -0.000 0.000 0.933 444 K CB -0.041 32.470 32.500 0.019 0.000 0.721 444 K HN 0.098 nan 8.250 nan 0.000 0.447 445 R N 0.975 121.457 120.500 -0.030 0.000 2.702 445 R HA 0.180 4.520 4.340 0.000 0.000 0.314 445 R C -0.439 175.716 176.300 -0.242 0.000 1.152 445 R CA -0.340 55.734 56.100 -0.042 0.000 1.097 445 R CB 0.895 31.190 30.300 -0.008 0.000 1.343 445 R HN -0.027 nan 8.270 nan 0.000 0.575 446 S N 1.516 117.073 115.700 -0.239 0.000 2.601 446 S HA 0.286 4.756 4.470 0.000 0.000 0.271 446 S C -0.120 174.259 174.600 -0.367 0.000 1.305 446 S CA -0.402 57.562 58.200 -0.394 0.000 1.022 446 S CB 0.616 63.679 63.200 -0.229 0.000 0.940 446 S HN 0.453 nan 8.310 nan 0.000 0.525 447 H N -0.650 118.376 119.070 -0.073 0.000 2.917 447 H HA 0.359 4.915 4.556 0.000 0.000 0.299 447 H C -1.156 174.101 175.328 -0.119 0.000 1.418 447 H CA -0.931 55.069 56.048 -0.079 0.000 1.138 447 H CB 0.442 30.216 29.762 0.019 0.000 1.830 447 H HN 0.592 nan 8.280 nan 0.000 0.514 448 H N 0.000 119.208 119.070 0.230 0.000 2.539 448 H HA 0.000 4.556 4.556 0.000 0.000 0.296 448 H CA 0.000 56.139 56.048 0.152 0.000 1.023 448 H CB 0.000 29.822 29.762 0.099 0.000 1.292 448 H HN 0.000 nan 8.280 nan 0.000 0.496