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 2wdz_1_C DATA FIRST_RESID 1 DATA SEQUENCE MDYRTVFRLD GACAAVTGAG SGIGLEICRA FAASGARLIL IDREAAALDR DATA SEQUENCE AAQELGAAVA ARIVADVTDA EAMTAAAAEA EAVAPVSILV NSAGIARLHD DATA SEQUENCE ALETDDATWR QVMAVNVDGM FWASRAFGRA MVARGAGAIV NLGSMSGTIV DATA SEQUENCE NRPQFASSYM ASKGAVHQLT RALAAEWAGR GVRVNALAPG YVATEMTLKM DATA SEQUENCE RERPELFETW LDMTPMGRCG EPSEIAAAAL FLASPAASYV TGAILAVDGG DATA SEQUENCE YTVW 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 0.000 176.040 176.300 -0.434 0.000 1.140 1 M CA 0.000 55.124 55.300 -0.293 0.000 0.988 1 M CB 0.000 32.409 32.600 -0.318 0.000 1.302 2 D N 2.578 122.801 120.400 -0.295 0.000 2.339 2 D HA 0.193 4.833 4.640 0.000 0.000 0.241 2 D C 0.253 176.436 176.300 -0.195 0.000 1.183 2 D CA 0.291 54.161 54.000 -0.217 0.000 0.859 2 D CB 0.595 41.336 40.800 -0.098 0.000 1.067 2 D HN 0.539 nan 8.370 nan 0.000 0.484 3 Y N 2.730 123.030 120.300 0.001 0.000 2.421 3 Y HA -0.063 4.487 4.550 0.000 0.000 0.292 3 Y C 2.306 178.261 175.900 0.093 0.000 1.136 3 Y CA 0.773 58.892 58.100 0.033 0.000 1.255 3 Y CB 0.003 38.500 38.460 0.063 0.000 0.991 3 Y HN 0.372 nan 8.280 nan 0.000 0.552 4 R N -0.895 119.724 120.500 0.197 0.000 2.115 4 R HA -0.064 4.276 4.340 0.000 0.000 0.226 4 R C 1.937 178.319 176.300 0.137 0.000 1.100 4 R CA 1.730 57.927 56.100 0.163 0.000 0.980 4 R CB -0.330 30.034 30.300 0.107 0.000 0.875 4 R HN 0.388 nan 8.270 nan 0.000 0.445 5 T N -3.155 111.442 114.554 0.072 0.000 3.023 5 T HA 0.112 4.462 4.350 0.000 0.000 0.253 5 T C 1.633 176.329 174.700 -0.007 0.000 1.038 5 T CA -0.120 62.003 62.100 0.038 0.000 0.962 5 T CB 0.463 69.331 68.868 0.001 0.000 1.018 5 T HN -0.023 nan 8.240 nan 0.000 0.521 6 V N 0.650 120.522 119.914 -0.070 0.000 2.594 6 V HA 0.042 4.163 4.120 0.000 0.000 0.253 6 V C 1.620 177.524 176.094 -0.315 0.000 1.069 6 V CA 1.465 63.621 62.300 -0.239 0.000 1.082 6 V CB -0.858 30.754 31.823 -0.352 0.000 0.680 6 V HN 0.582 nan 8.190 nan 0.000 0.469 7 F N 0.134 120.117 119.950 0.056 0.000 2.710 7 F HA 0.236 4.763 4.527 0.000 0.000 0.298 7 F C 1.424 177.224 175.800 0.001 0.000 1.137 7 F CA -0.052 57.980 58.000 0.053 0.000 1.444 7 F CB -0.212 38.844 39.000 0.094 0.000 1.111 7 F HN 0.013 nan 8.300 nan 0.000 0.580 8 R N 1.171 121.740 120.500 0.115 0.000 2.594 8 R HA 0.246 4.586 4.340 0.000 0.000 0.272 8 R C 0.436 176.715 176.300 -0.035 0.000 1.074 8 R CA -0.021 56.104 56.100 0.042 0.000 1.105 8 R CB 0.476 30.795 30.300 0.031 0.000 1.008 8 R HN 0.263 nan 8.270 nan 0.000 0.472 9 L N 1.245 122.430 121.223 -0.063 0.000 2.910 9 L HA 0.210 4.550 4.340 0.000 0.000 0.252 9 L C -0.125 176.704 176.870 -0.069 0.000 1.195 9 L CA -0.289 54.484 54.840 -0.112 0.000 1.003 9 L CB 0.154 42.081 42.059 -0.220 0.000 1.328 9 L HN 0.345 nan 8.230 nan 0.000 0.540 10 D N 2.236 122.613 120.400 -0.037 0.000 2.520 10 D HA 0.091 4.731 4.640 0.000 0.000 0.243 10 D C 1.271 177.554 176.300 -0.028 0.000 1.160 10 D CA 1.493 55.480 54.000 -0.022 0.000 0.877 10 D CB 1.259 42.052 40.800 -0.012 0.000 1.150 10 D HN 0.447 nan 8.370 nan 0.000 0.494 11 G N 1.647 110.434 108.800 -0.022 0.000 2.234 11 G HA2 -0.210 3.750 3.960 0.000 0.000 0.235 11 G HA3 -0.210 3.750 3.960 0.000 0.000 0.235 11 G C 0.469 175.354 174.900 -0.026 0.000 0.997 11 G CA 0.131 45.218 45.100 -0.021 0.000 0.623 11 G HN 0.859 nan 8.290 nan 0.000 0.514 12 A N -0.615 122.181 122.820 -0.040 0.000 2.351 12 A HA 0.650 4.970 4.320 0.000 0.000 0.257 12 A C 0.548 178.117 177.584 -0.025 0.000 1.087 12 A CA 0.559 52.568 52.037 -0.047 0.000 0.798 12 A CB 0.953 19.900 19.000 -0.088 0.000 1.033 12 A HN 1.662 nan 8.150 nan 0.000 0.488 13 C N 1.695 120.988 119.300 -0.011 0.000 2.408 13 C HA 0.792 5.252 4.460 0.000 0.000 0.321 13 C C 0.231 175.233 174.990 0.020 0.000 1.245 13 C CA 0.120 59.146 59.018 0.013 0.000 1.523 13 C CB 0.017 27.771 27.740 0.023 0.000 2.178 13 C HN 1.206 nan 8.230 nan 0.000 0.488 14 A N 4.533 127.383 122.820 0.049 0.000 2.318 14 A HA 0.817 5.137 4.320 0.000 0.000 0.317 14 A C -0.094 177.501 177.584 0.018 0.000 1.159 14 A CA -0.152 51.932 52.037 0.078 0.000 0.799 14 A CB 0.906 20.065 19.000 0.265 0.000 1.194 14 A HN 1.728 nan 8.150 nan 0.000 0.479 15 A N 2.268 125.029 122.820 -0.099 0.000 2.320 15 A HA 0.604 4.924 4.320 0.000 0.000 0.287 15 A C -0.348 177.106 177.584 -0.216 0.000 1.181 15 A CA -0.256 51.620 52.037 -0.269 0.000 0.831 15 A CB 0.178 18.706 19.000 -0.787 0.000 1.102 15 A HN 1.136 nan 8.150 nan 0.000 0.513 16 V N 3.031 122.847 119.914 -0.163 0.000 2.487 16 V HA 0.529 4.649 4.120 0.000 0.000 0.298 16 V C 0.599 176.622 176.094 -0.119 0.000 1.028 16 V CA -0.237 61.981 62.300 -0.137 0.000 0.860 16 V CB 1.612 33.357 31.823 -0.131 0.000 0.991 16 V HN 1.072 nan 8.190 nan 0.000 0.427 17 T N 0.585 115.078 114.554 -0.100 0.000 2.918 17 T HA 0.574 4.924 4.350 0.000 0.000 0.283 17 T C 1.119 175.795 174.700 -0.039 0.000 1.001 17 T CA 0.347 62.417 62.100 -0.050 0.000 1.041 17 T CB 1.407 70.263 68.868 -0.020 0.000 1.028 17 T HN 2.030 nan 8.240 nan 0.000 0.511 18 G N 0.459 109.250 108.800 -0.017 0.000 2.258 18 G HA2 -0.160 3.800 3.960 0.000 0.000 0.274 18 G HA3 -0.160 3.800 3.960 0.000 0.000 0.274 18 G C 1.041 175.924 174.900 -0.029 0.000 1.021 18 G CA 0.333 45.424 45.100 -0.014 0.000 0.798 18 G HN 1.525 nan 8.290 nan 0.000 0.507 19 A N -0.315 122.484 122.820 -0.035 0.000 2.019 19 A HA 0.277 4.597 4.320 0.000 0.000 0.219 19 A C 2.653 180.219 177.584 -0.029 0.000 1.164 19 A CA 2.076 54.087 52.037 -0.044 0.000 0.644 19 A CB -0.550 18.425 19.000 -0.041 0.000 0.805 19 A HN 1.562 nan 8.150 nan 0.000 0.449 20 G N -1.534 107.256 108.800 -0.016 0.000 2.559 20 G HA2 0.238 4.199 3.960 0.000 0.000 0.216 20 G HA3 0.238 4.199 3.960 0.000 0.000 0.216 20 G C 0.529 175.423 174.900 -0.009 0.000 1.126 20 G CA 1.173 46.268 45.100 -0.008 0.000 0.778 20 G HN 0.774 nan 8.290 nan 0.000 0.543 21 S N -2.978 112.714 115.700 -0.012 0.000 2.587 21 S HA 0.545 5.015 4.470 0.000 0.000 0.269 21 S C 0.548 175.141 174.600 -0.012 0.000 1.154 21 S CA 0.634 58.829 58.200 -0.008 0.000 0.824 21 S CB 0.844 64.044 63.200 -0.000 0.000 1.118 21 S HN 1.598 nan 8.310 nan 0.000 0.462 22 G N 2.910 111.706 108.800 -0.007 0.000 2.611 22 G HA2 -0.286 3.674 3.960 0.000 0.000 0.301 22 G HA3 -0.286 3.674 3.960 0.000 0.000 0.301 22 G C 0.896 175.786 174.900 -0.016 0.000 1.233 22 G CA 0.611 45.709 45.100 -0.004 0.000 0.993 22 G HN 1.112 nan 8.290 nan 0.000 0.553 23 I N 2.122 122.683 120.570 -0.014 0.000 2.394 23 I HA -0.027 4.143 4.170 0.000 0.000 0.251 23 I C 3.012 179.089 176.117 -0.066 0.000 1.136 23 I CA 1.600 62.882 61.300 -0.031 0.000 1.425 23 I CB -0.675 37.313 38.000 -0.019 0.000 1.079 23 I HN 0.600 nan 8.210 nan 0.000 0.425 24 G N 1.094 109.856 108.800 -0.063 0.000 2.421 24 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 24 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 24 G C 1.605 176.442 174.900 -0.106 0.000 1.171 24 G CA 0.431 45.475 45.100 -0.093 0.000 0.775 24 G HN 0.229 nan 8.290 nan 0.000 0.543 25 L N 0.728 121.910 121.223 -0.068 0.000 2.056 25 L HA 0.072 4.412 4.340 0.000 0.000 0.207 25 L C 2.556 179.387 176.870 -0.066 0.000 1.078 25 L CA 2.247 57.052 54.840 -0.058 0.000 0.749 25 L CB -0.704 41.336 42.059 -0.032 0.000 0.901 25 L HN 0.260 nan 8.230 nan 0.000 0.433 26 E N -0.142 120.021 120.200 -0.062 0.000 2.118 26 E HA -0.211 4.139 4.350 0.000 0.000 0.195 26 E C 2.140 178.674 176.600 -0.109 0.000 0.992 26 E CA 1.692 58.056 56.400 -0.059 0.000 0.804 26 E CB -0.342 29.334 29.700 -0.039 0.000 0.741 26 E HN 0.609 nan 8.360 nan 0.000 0.458 27 I N -0.341 120.112 120.570 -0.194 0.000 2.163 27 I HA -0.381 3.789 4.170 0.000 0.000 0.243 27 I C 2.305 178.134 176.117 -0.480 0.000 1.085 27 I CA 1.034 62.082 61.300 -0.419 0.000 1.347 27 I CB -0.346 37.320 38.000 -0.556 0.000 1.044 27 I HN 0.253 nan 8.210 nan 0.000 0.408 28 C N 0.583 119.710 119.300 -0.288 0.000 2.413 28 C HA -0.161 4.299 4.460 0.000 0.000 0.276 28 C C 2.878 177.852 174.990 -0.027 0.000 1.248 28 C CA 0.754 59.691 59.018 -0.135 0.000 1.742 28 C CB -1.370 26.324 27.740 -0.076 0.000 2.017 28 C HN 0.427 nan 8.230 nan 0.000 0.481 29 R N 1.221 121.703 120.500 -0.030 0.000 2.080 29 R HA -0.159 4.181 4.340 0.000 0.000 0.236 29 R C 2.450 178.786 176.300 0.060 0.000 1.137 29 R CA 1.837 57.946 56.100 0.015 0.000 0.943 29 R CB -0.642 29.661 30.300 0.005 0.000 0.846 29 R HN 0.577 nan 8.270 nan 0.000 0.431 30 A N 0.822 123.683 122.820 0.067 0.000 1.902 30 A HA -0.146 4.174 4.320 0.000 0.000 0.217 30 A C 1.903 179.685 177.584 0.331 0.000 1.181 30 A CA 1.183 53.318 52.037 0.164 0.000 0.623 30 A CB -0.512 18.588 19.000 0.167 0.000 0.818 30 A HN 0.167 nan 8.150 nan 0.000 0.443 31 F N 0.116 120.078 119.950 0.020 0.000 2.146 31 F HA -0.035 4.492 4.527 0.000 0.000 0.298 31 F C 2.827 178.637 175.800 0.017 0.000 1.096 31 F CA 0.315 58.327 58.000 0.019 0.000 1.275 31 F CB -1.166 37.838 39.000 0.008 0.000 1.008 31 F HN 0.279 nan 8.300 nan 0.000 0.480 32 A N -0.083 122.860 122.820 0.204 0.000 1.930 32 A HA 0.017 4.337 4.320 0.000 0.000 0.217 32 A C 2.424 180.059 177.584 0.085 0.000 1.175 32 A CA 1.543 53.647 52.037 0.112 0.000 0.627 32 A CB -1.196 17.852 19.000 0.079 0.000 0.815 32 A HN 0.258 nan 8.150 nan 0.000 0.443 33 A N -0.623 122.251 122.820 0.091 0.000 2.070 33 A HA -0.024 4.296 4.320 0.000 0.000 0.220 33 A C 2.124 179.748 177.584 0.067 0.000 1.159 33 A CA 1.856 53.935 52.037 0.070 0.000 0.656 33 A CB -0.491 18.551 19.000 0.069 0.000 0.800 33 A HN 0.424 nan 8.150 nan 0.000 0.453 34 S N -2.044 113.703 115.700 0.077 0.000 2.556 34 S HA 0.395 4.865 4.470 0.000 0.000 0.216 34 S C 1.269 175.881 174.600 0.021 0.000 0.970 34 S CA 0.685 58.915 58.200 0.051 0.000 0.912 34 S CB 0.386 63.610 63.200 0.041 0.000 0.790 34 S HN 1.547 nan 8.310 nan 0.000 0.504 35 G N 1.100 109.916 108.800 0.027 0.000 2.168 35 G HA2 -0.099 3.861 3.960 0.000 0.000 0.197 35 G HA3 -0.099 3.861 3.960 0.000 0.000 0.197 35 G C 0.113 175.018 174.900 0.008 0.000 0.997 35 G CA -0.258 44.850 45.100 0.015 0.000 0.658 35 G HN 0.765 nan 8.290 nan 0.000 0.513 36 A N 0.339 123.168 122.820 0.015 0.000 2.322 36 A HA 0.809 5.129 4.320 0.000 0.000 0.269 36 A C 0.746 178.357 177.584 0.044 0.000 1.094 36 A CA -0.155 51.892 52.037 0.015 0.000 0.807 36 A CB 0.490 19.496 19.000 0.011 0.000 1.047 36 A HN 0.447 nan 8.150 nan 0.000 0.487 37 R N 0.123 120.644 120.500 0.036 0.000 2.573 37 R HA 0.710 5.050 4.340 0.000 0.000 0.272 37 R C -1.184 175.149 176.300 0.055 0.000 1.009 37 R CA -0.512 55.613 56.100 0.041 0.000 1.059 37 R CB 0.923 31.240 30.300 0.029 0.000 1.112 37 R HN 0.641 nan 8.270 nan 0.000 0.517 38 L N 1.581 122.834 121.223 0.049 0.000 2.371 38 L HA 0.535 4.875 4.340 0.000 0.000 0.262 38 L C -0.793 176.095 176.870 0.030 0.000 1.006 38 L CA -0.982 53.886 54.840 0.048 0.000 0.818 38 L CB 2.049 44.137 42.059 0.048 0.000 1.354 38 L HN 0.334 nan 8.230 nan 0.000 0.415 39 I N 3.524 124.102 120.570 0.013 0.000 2.411 39 I HA 0.369 4.539 4.170 0.000 0.000 0.284 39 I C -0.440 175.665 176.117 -0.020 0.000 1.012 39 I CA -0.358 60.946 61.300 0.007 0.000 1.119 39 I CB 1.577 39.587 38.000 0.015 0.000 1.261 39 I HN 0.422 nan 8.210 nan 0.000 0.448 40 L N 6.745 127.967 121.223 -0.001 0.000 2.265 40 L HA 0.563 4.903 4.340 0.000 0.000 0.288 40 L C -0.228 176.642 176.870 0.000 0.000 1.058 40 L CA -0.517 54.317 54.840 -0.010 0.000 0.809 40 L CB 1.107 43.165 42.059 -0.002 0.000 1.179 40 L HN 0.295 nan 8.230 nan 0.000 0.429 41 I N 1.693 122.256 120.570 -0.012 0.000 2.466 41 I HA 0.557 4.727 4.170 0.000 0.000 0.289 41 I C -0.445 175.678 176.117 0.010 0.000 1.026 41 I CA -0.598 60.709 61.300 0.012 0.000 1.078 41 I CB 1.723 39.735 38.000 0.019 0.000 1.249 41 I HN 0.685 nan 8.210 nan 0.000 0.429 42 D N 2.383 122.796 120.400 0.022 0.000 2.663 42 D HA 0.265 4.905 4.640 0.000 0.000 0.233 42 D C 0.726 177.043 176.300 0.028 0.000 1.240 42 D CA -0.517 53.496 54.000 0.021 0.000 0.774 42 D CB 2.173 42.980 40.800 0.011 0.000 1.443 42 D HN 0.628 nan 8.370 nan 0.000 0.441 43 R N 1.382 121.900 120.500 0.030 0.000 2.119 43 R HA 0.078 4.418 4.340 0.000 0.000 0.222 43 R C 0.646 176.960 176.300 0.023 0.000 1.088 43 R CA 0.597 56.715 56.100 0.030 0.000 0.984 43 R CB 0.188 30.508 30.300 0.034 0.000 0.884 43 R HN 0.237 nan 8.270 nan 0.000 0.447 44 E N 0.945 121.157 120.200 0.020 0.000 2.003 44 E HA 0.148 4.498 4.350 0.000 0.000 0.279 44 E C 0.567 177.175 176.600 0.014 0.000 1.132 44 E CA 0.045 56.455 56.400 0.016 0.000 0.888 44 E CB 1.005 30.713 29.700 0.014 0.000 1.056 44 E HN 0.434 nan 8.360 nan 0.000 0.399 45 A N 4.784 127.613 122.820 0.014 0.000 1.903 45 A HA -0.308 4.012 4.320 0.000 0.000 0.219 45 A C 2.156 179.746 177.584 0.010 0.000 1.191 45 A CA 2.199 54.243 52.037 0.013 0.000 0.638 45 A CB -0.679 18.328 19.000 0.012 0.000 0.823 45 A HN 0.747 nan 8.150 nan 0.000 0.451 46 A N -0.369 122.456 122.820 0.009 0.000 1.858 46 A HA 0.128 4.448 4.320 0.000 0.000 0.216 46 A C 2.582 180.169 177.584 0.006 0.000 1.190 46 A CA 2.487 54.528 52.037 0.007 0.000 0.617 46 A CB -1.277 17.727 19.000 0.006 0.000 0.827 46 A HN 1.306 nan 8.150 nan 0.000 0.443 47 A N -0.393 122.430 122.820 0.006 0.000 1.927 47 A HA -0.188 4.133 4.320 0.000 0.000 0.220 47 A C 2.215 179.801 177.584 0.003 0.000 1.185 47 A CA 1.779 53.819 52.037 0.004 0.000 0.639 47 A CB -0.698 18.305 19.000 0.005 0.000 0.820 47 A HN 0.508 nan 8.150 nan 0.000 0.451 48 L N -0.927 120.299 121.223 0.006 0.000 2.093 48 L HA -0.190 4.150 4.340 0.000 0.000 0.208 48 L C 2.420 179.294 176.870 0.006 0.000 1.085 48 L CA 1.859 56.702 54.840 0.006 0.000 0.755 48 L CB -0.440 41.625 42.059 0.010 0.000 0.904 48 L HN 0.549 nan 8.230 nan 0.000 0.435 49 D N -0.054 120.350 120.400 0.007 0.000 2.097 49 D HA -0.174 4.466 4.640 0.000 0.000 0.197 49 D C 2.258 178.561 176.300 0.005 0.000 0.984 49 D CA 1.308 55.312 54.000 0.007 0.000 0.826 49 D CB 0.155 40.959 40.800 0.007 0.000 0.973 49 D HN 0.095 nan 8.370 nan 0.000 0.460 50 R N 0.329 120.832 120.500 0.004 0.000 2.073 50 R HA -0.024 4.316 4.340 0.000 0.000 0.234 50 R C 2.466 178.767 176.300 0.002 0.000 1.134 50 R CA 1.255 57.357 56.100 0.003 0.000 0.952 50 R CB -0.505 29.796 30.300 0.002 0.000 0.850 50 R HN 0.184 nan 8.270 nan 0.000 0.433 51 A N 1.703 124.523 122.820 0.001 0.000 1.851 51 A HA -0.192 4.128 4.320 0.000 0.000 0.216 51 A C 2.470 180.055 177.584 0.002 0.000 1.195 51 A CA 1.970 54.006 52.037 -0.001 0.000 0.622 51 A CB -0.967 18.029 19.000 -0.005 0.000 0.831 51 A HN 0.413 nan 8.150 nan 0.000 0.444 52 A N -1.198 121.624 122.820 0.004 0.000 1.883 52 A HA -0.264 4.056 4.320 0.000 0.000 0.217 52 A C 2.241 179.830 177.584 0.008 0.000 1.186 52 A CA 1.996 54.038 52.037 0.008 0.000 0.624 52 A CB -0.637 18.368 19.000 0.009 0.000 0.822 52 A HN 0.624 nan 8.150 nan 0.000 0.444 53 Q N -0.421 119.383 119.800 0.007 0.000 2.170 53 Q HA -0.210 4.130 4.340 0.000 0.000 0.203 53 Q C 1.988 177.992 176.000 0.007 0.000 0.976 53 Q CA 1.895 57.702 55.803 0.007 0.000 0.858 53 Q CB -0.192 28.550 28.738 0.006 0.000 0.907 53 Q HN 0.823 nan 8.270 nan 0.000 0.433 54 E N -0.128 120.075 120.200 0.006 0.000 2.072 54 E HA -0.120 4.230 4.350 0.000 0.000 0.190 54 E C 2.119 178.724 176.600 0.009 0.000 0.982 54 E CA 0.626 57.030 56.400 0.007 0.000 0.803 54 E CB 0.079 29.781 29.700 0.004 0.000 0.755 54 E HN 0.374 nan 8.360 nan 0.000 0.453 55 L N -0.343 120.886 121.223 0.010 0.000 2.270 55 L HA 0.114 4.455 4.340 0.000 0.000 0.210 55 L C 1.601 178.481 176.870 0.017 0.000 1.104 55 L CA 0.465 55.313 54.840 0.015 0.000 0.804 55 L CB -0.344 41.723 42.059 0.014 0.000 0.937 55 L HN 0.326 nan 8.230 nan 0.000 0.450 56 G N 0.353 109.162 108.800 0.014 0.000 2.556 56 G HA2 -0.438 3.522 3.960 0.000 0.000 0.283 56 G HA3 -0.438 3.522 3.960 0.000 0.000 0.283 56 G C 0.949 175.858 174.900 0.016 0.000 1.177 56 G CA 0.477 45.586 45.100 0.014 0.000 0.978 56 G HN 0.359 nan 8.290 nan 0.000 0.554 57 A N -0.167 122.663 122.820 0.016 0.000 2.076 57 A HA 0.316 4.636 4.320 0.000 0.000 0.220 57 A C 2.896 180.492 177.584 0.020 0.000 1.160 57 A CA 3.036 55.083 52.037 0.016 0.000 0.653 57 A CB -0.863 18.146 19.000 0.015 0.000 0.801 57 A HN 2.258 nan 8.150 nan 0.000 0.455 58 A N -0.429 122.405 122.820 0.023 0.000 2.015 58 A HA 0.184 4.504 4.320 0.000 0.000 0.219 58 A C 1.064 178.666 177.584 0.030 0.000 1.163 58 A CA 0.916 52.971 52.037 0.030 0.000 0.646 58 A CB -0.641 18.382 19.000 0.038 0.000 0.806 58 A HN 0.342 nan 8.150 nan 0.000 0.448 59 V N 0.408 120.337 119.914 0.026 0.000 2.446 59 V HA 0.281 4.401 4.120 0.000 0.000 0.276 59 V C 1.434 177.542 176.094 0.024 0.000 1.030 59 V CA 0.373 62.688 62.300 0.024 0.000 1.033 59 V CB 0.520 32.355 31.823 0.020 0.000 0.993 59 V HN 0.460 nan 8.190 nan 0.000 0.477 60 A N 4.180 127.016 122.820 0.028 0.000 2.030 60 A HA 0.717 5.037 4.320 0.000 0.000 0.215 60 A C 1.001 178.603 177.584 0.030 0.000 1.164 60 A CA 0.914 52.968 52.037 0.028 0.000 0.697 60 A CB 0.158 19.177 19.000 0.032 0.000 0.827 60 A HN 1.338 nan 8.150 nan 0.000 0.457 61 A N -0.651 122.188 122.820 0.032 0.000 2.590 61 A HA 0.623 4.943 4.320 0.000 0.000 0.294 61 A C -1.093 176.511 177.584 0.033 0.000 1.046 61 A CA -0.709 51.348 52.037 0.034 0.000 0.684 61 A CB 0.706 19.733 19.000 0.046 0.000 1.279 61 A HN 0.694 nan 8.150 nan 0.000 0.415 62 R N 0.707 121.225 120.500 0.031 0.000 2.532 62 R HA 0.831 5.171 4.340 0.000 0.000 0.297 62 R C -1.651 174.669 176.300 0.033 0.000 0.984 62 R CA -0.433 55.684 56.100 0.028 0.000 0.884 62 R CB 1.284 31.596 30.300 0.019 0.000 1.182 62 R HN 0.465 nan 8.270 nan 0.000 0.442 63 I N 3.203 123.797 120.570 0.040 0.000 2.418 63 I HA 0.258 4.428 4.170 0.000 0.000 0.287 63 I C -0.511 175.632 176.117 0.042 0.000 1.008 63 I CA -1.451 59.878 61.300 0.048 0.000 1.104 63 I CB 2.462 40.508 38.000 0.077 0.000 1.264 63 I HN 0.429 nan 8.210 nan 0.000 0.438 64 V N 6.254 126.189 119.914 0.034 0.000 2.405 64 V HA 0.641 4.761 4.120 0.000 0.000 0.264 64 V C 0.363 176.479 176.094 0.036 0.000 1.048 64 V CA 0.094 62.413 62.300 0.031 0.000 0.966 64 V CB 0.586 32.423 31.823 0.023 0.000 1.015 64 V HN 0.838 nan 8.190 nan 0.000 0.477 65 A N 4.278 127.125 122.820 0.044 0.000 2.574 65 A HA 0.562 4.882 4.320 0.000 0.000 0.297 65 A C -1.060 176.557 177.584 0.055 0.000 1.062 65 A CA -0.688 51.380 52.037 0.050 0.000 0.686 65 A CB 1.604 20.645 19.000 0.068 0.000 1.285 65 A HN 0.642 nan 8.150 nan 0.000 0.403 66 D N 1.894 122.327 120.400 0.055 0.000 2.274 66 D HA 0.296 4.936 4.640 0.000 0.000 0.239 66 D C 1.493 177.851 176.300 0.097 0.000 1.104 66 D CA 0.132 54.171 54.000 0.066 0.000 0.840 66 D CB 1.809 42.642 40.800 0.055 0.000 1.100 66 D HN 0.586 nan 8.370 nan 0.000 0.477 67 V N 2.134 122.119 119.914 0.117 0.000 2.720 67 V HA -0.183 3.937 4.120 0.000 0.000 0.256 67 V C 1.987 178.248 176.094 0.279 0.000 1.082 67 V CA 2.130 64.535 62.300 0.175 0.000 1.101 67 V CB -1.409 30.500 31.823 0.143 0.000 0.693 67 V HN 0.692 nan 8.190 nan 0.000 0.479 68 T N -2.967 111.725 114.554 0.230 0.000 3.085 68 T HA -0.034 4.316 4.350 0.000 0.000 0.263 68 T C 0.854 175.683 174.700 0.215 0.000 1.127 68 T CA 0.758 63.050 62.100 0.320 0.000 1.103 68 T CB -0.506 68.484 68.868 0.204 0.000 0.921 68 T HN 0.522 nan 8.240 nan 0.000 0.510 69 D N 1.302 121.756 120.400 0.089 0.000 2.453 69 D HA 0.537 5.177 4.640 0.000 0.000 0.223 69 D C 1.402 177.607 176.300 -0.158 0.000 1.183 69 D CA 0.036 54.001 54.000 -0.057 0.000 0.933 69 D CB 0.788 41.575 40.800 -0.022 0.000 1.038 69 D HN 0.261 nan 8.370 nan 0.000 0.513 70 A N 3.994 126.498 122.820 -0.526 0.000 1.915 70 A HA -0.293 4.027 4.320 0.000 0.000 0.220 70 A C 1.962 179.382 177.584 -0.274 0.000 1.198 70 A CA 2.193 53.859 52.037 -0.619 0.000 0.647 70 A CB -0.556 17.675 19.000 -1.282 0.000 0.825 70 A HN 0.696 nan 8.150 nan 0.000 0.456 71 E N -0.212 119.840 120.200 -0.246 0.000 2.085 71 E HA -0.109 4.241 4.350 0.000 0.000 0.194 71 E C 2.021 178.564 176.600 -0.095 0.000 0.994 71 E CA 1.444 57.754 56.400 -0.151 0.000 0.801 71 E CB -0.380 29.242 29.700 -0.130 0.000 0.743 71 E HN 0.533 nan 8.360 nan 0.000 0.453 72 A N 0.709 123.488 122.820 -0.069 0.000 1.972 72 A HA -0.139 4.181 4.320 0.000 0.000 0.219 72 A C 2.190 179.774 177.584 -0.000 0.000 1.169 72 A CA 1.520 53.542 52.037 -0.024 0.000 0.635 72 A CB -0.360 18.640 19.000 -0.000 0.000 0.810 72 A HN 0.311 nan 8.150 nan 0.000 0.446 73 M N -0.528 119.078 119.600 0.011 0.000 2.123 73 M HA -0.078 4.402 4.480 0.000 0.000 0.263 73 M C 2.224 178.480 176.300 -0.072 0.000 1.069 73 M CA 2.003 57.341 55.300 0.062 0.000 1.133 73 M CB -2.013 30.677 32.600 0.150 0.000 1.356 73 M HN 0.422 nan 8.290 nan 0.000 0.415 74 T N 1.495 115.987 114.554 -0.103 0.000 2.665 74 T HA -0.140 4.210 4.350 0.000 0.000 0.268 74 T C 1.904 176.506 174.700 -0.162 0.000 1.035 74 T CA 1.879 63.884 62.100 -0.159 0.000 1.151 74 T CB -0.462 68.333 68.868 -0.123 0.000 0.862 74 T HN 0.488 nan 8.240 nan 0.000 0.438 75 A N 1.361 124.118 122.820 -0.105 0.000 1.940 75 A HA 0.111 4.431 4.320 0.000 0.000 0.219 75 A C 2.635 180.171 177.584 -0.080 0.000 1.176 75 A CA 1.928 53.918 52.037 -0.079 0.000 0.631 75 A CB -1.057 17.915 19.000 -0.046 0.000 0.814 75 A HN 0.535 nan 8.150 nan 0.000 0.446 76 A N -0.329 122.451 122.820 -0.066 0.000 1.929 76 A HA 0.250 4.570 4.320 0.000 0.000 0.216 76 A C 2.487 180.010 177.584 -0.101 0.000 1.176 76 A CA 1.797 53.843 52.037 0.015 0.000 0.628 76 A CB -0.942 18.154 19.000 0.161 0.000 0.816 76 A HN 1.019 nan 8.150 nan 0.000 0.444 77 A N 0.034 122.541 122.820 -0.521 0.000 1.908 77 A HA 0.121 4.441 4.320 0.000 0.000 0.218 77 A C 2.485 179.865 177.584 -0.340 0.000 1.181 77 A CA 2.187 53.682 52.037 -0.904 0.000 0.627 77 A CB -0.971 17.430 19.000 -0.998 0.000 0.818 77 A HN 1.029 nan 8.150 nan 0.000 0.445 78 A N -0.765 121.924 122.820 -0.217 0.000 1.929 78 A HA -0.114 4.206 4.320 0.000 0.000 0.216 78 A C 2.034 179.580 177.584 -0.064 0.000 1.176 78 A CA 1.608 53.573 52.037 -0.120 0.000 0.628 78 A CB -0.464 18.477 19.000 -0.099 0.000 0.816 78 A HN 0.654 nan 8.150 nan 0.000 0.444 79 E N 0.006 120.179 120.200 -0.044 0.000 2.051 79 E HA -0.143 4.207 4.350 0.000 0.000 0.192 79 E C 2.198 178.815 176.600 0.029 0.000 0.991 79 E CA 1.009 57.408 56.400 -0.001 0.000 0.799 79 E CB -0.235 29.474 29.700 0.016 0.000 0.748 79 E HN 0.522 nan 8.360 nan 0.000 0.449 80 A N 1.371 124.233 122.820 0.070 0.000 1.908 80 A HA -0.205 4.115 4.320 0.000 0.000 0.218 80 A C 1.987 179.616 177.584 0.075 0.000 1.181 80 A CA 1.522 53.635 52.037 0.127 0.000 0.627 80 A CB -0.443 18.749 19.000 0.321 0.000 0.818 80 A HN 0.231 nan 8.150 nan 0.000 0.445 81 E N -0.202 120.017 120.200 0.032 0.000 2.150 81 E HA -0.081 4.269 4.350 0.000 0.000 0.193 81 E C 2.304 178.907 176.600 0.006 0.000 0.985 81 E CA 1.041 57.448 56.400 0.013 0.000 0.814 81 E CB -0.508 29.178 29.700 -0.023 0.000 0.752 81 E HN 0.591 nan 8.360 nan 0.000 0.466 82 A N 0.726 123.547 122.820 0.001 0.000 1.978 82 A HA -0.123 4.198 4.320 0.000 0.000 0.220 82 A C 2.463 180.052 177.584 0.009 0.000 1.170 82 A CA 1.355 53.392 52.037 0.001 0.000 0.636 82 A CB -0.252 18.747 19.000 -0.002 0.000 0.810 82 A HN 0.146 nan 8.150 nan 0.000 0.448 83 V N -2.174 117.751 119.914 0.020 0.000 2.949 83 V HA 0.482 4.602 4.120 0.000 0.000 0.245 83 V C 0.829 176.938 176.094 0.025 0.000 1.086 83 V CA 1.200 63.514 62.300 0.023 0.000 1.097 83 V CB 0.143 31.984 31.823 0.031 0.000 0.762 83 V HN 0.741 nan 8.190 nan 0.000 0.470 84 A N 0.362 123.202 122.820 0.032 0.000 2.555 84 A HA 0.664 4.984 4.320 0.000 0.000 0.297 84 A C -3.134 174.471 177.584 0.034 0.000 1.060 84 A CA -1.045 51.010 52.037 0.030 0.000 0.710 84 A CB 1.130 20.151 19.000 0.033 0.000 1.282 84 A HN 0.003 nan 8.150 nan 0.000 0.399 85 P HA 0.216 nan 4.420 nan 0.000 0.269 85 P C -0.150 177.170 177.300 0.033 0.000 1.263 85 P CA 0.280 63.391 63.100 0.020 0.000 0.813 85 P CB 0.405 32.106 31.700 0.002 0.000 0.868 86 V N 3.930 123.883 119.914 0.066 0.000 2.403 86 V HA 0.005 4.125 4.120 0.000 0.000 0.265 86 V C 1.731 177.857 176.094 0.053 0.000 1.034 86 V CA 0.832 63.182 62.300 0.083 0.000 1.036 86 V CB -0.081 31.858 31.823 0.193 0.000 1.032 86 V HN 0.642 nan 8.190 nan 0.000 0.478 87 S N 4.819 120.530 115.700 0.018 0.000 2.540 87 S HA 0.403 4.873 4.470 0.000 0.000 0.218 87 S C 0.196 174.792 174.600 -0.007 0.000 0.977 87 S CA -0.125 58.072 58.200 -0.004 0.000 0.918 87 S CB 0.039 63.224 63.200 -0.025 0.000 0.806 87 S HN 0.515 nan 8.310 nan 0.000 0.496 88 I N 1.584 122.156 120.570 0.004 0.000 2.607 88 I HA 0.489 4.659 4.170 0.000 0.000 0.290 88 I C -1.678 174.453 176.117 0.024 0.000 1.129 88 I CA -0.956 60.354 61.300 0.016 0.000 1.042 88 I CB 2.367 40.365 38.000 -0.002 0.000 1.242 88 I HN 0.113 nan 8.210 nan 0.000 0.421 89 L N 7.904 129.144 121.223 0.028 0.000 2.356 89 L HA 0.662 5.002 4.340 0.000 0.000 0.277 89 L C -1.214 175.667 176.870 0.017 0.000 0.996 89 L CA -0.454 54.366 54.840 -0.033 0.000 0.822 89 L CB 1.871 43.910 42.059 -0.033 0.000 1.256 89 L HN 0.308 nan 8.230 nan 0.000 0.413 90 V N 4.705 124.608 119.914 -0.017 0.000 2.357 90 V HA 0.406 4.526 4.120 0.000 0.000 0.284 90 V C -0.182 175.881 176.094 -0.052 0.000 1.018 90 V CA -0.529 61.760 62.300 -0.018 0.000 0.841 90 V CB 1.296 33.084 31.823 -0.058 0.000 0.991 90 V HN 0.786 nan 8.190 nan 0.000 0.437 91 N N 2.787 121.473 118.700 -0.022 0.000 2.767 91 N HA 0.195 4.936 4.740 0.000 0.000 0.238 91 N C 0.901 176.398 175.510 -0.020 0.000 1.083 91 N CA -0.124 52.916 53.050 -0.017 0.000 0.964 91 N CB 1.077 39.567 38.487 0.005 0.000 1.252 91 N HN 0.596 nan 8.380 nan 0.000 0.512 92 S N 1.120 116.801 115.700 -0.032 0.000 2.503 92 S HA 0.233 4.703 4.470 0.000 0.000 0.215 92 S C 0.778 175.372 174.600 -0.009 0.000 1.003 92 S CA -0.432 57.752 58.200 -0.027 0.000 0.910 92 S CB 0.149 63.319 63.200 -0.049 0.000 0.790 92 S HN 0.629 nan 8.310 nan 0.000 0.514 93 A N 1.149 123.967 122.820 -0.004 0.000 2.561 93 A HA 0.520 4.840 4.320 0.000 0.000 0.251 93 A C 0.681 178.275 177.584 0.017 0.000 1.062 93 A CA 0.792 52.836 52.037 0.012 0.000 0.761 93 A CB -0.744 18.270 19.000 0.023 0.000 0.986 93 A HN 0.645 nan 8.150 nan 0.000 0.510 94 G N 0.022 108.840 108.800 0.030 0.000 2.506 94 G HA2 0.694 4.654 3.960 0.000 0.000 0.292 94 G HA3 0.694 4.654 3.960 0.000 0.000 0.292 94 G C -0.768 174.175 174.900 0.072 0.000 1.425 94 G CA 0.142 45.268 45.100 0.042 0.000 0.788 94 G HN 2.099 nan 8.290 nan 0.000 0.490 95 I N -3.614 117.016 120.570 0.099 0.000 3.074 95 I HA 1.019 5.189 4.170 0.000 0.000 0.310 95 I C -0.202 176.032 176.117 0.196 0.000 1.153 95 I CA -1.054 60.313 61.300 0.112 0.000 0.993 95 I CB 1.109 39.151 38.000 0.070 0.000 1.237 95 I HN 2.244 nan 8.210 nan 0.000 0.443 96 A N 2.385 125.277 122.820 0.121 0.000 2.408 96 A HA 0.959 5.279 4.320 0.000 0.000 0.295 96 A C -0.711 176.907 177.584 0.057 0.000 1.040 96 A CA -0.718 51.364 52.037 0.075 0.000 0.707 96 A CB 1.416 20.257 19.000 -0.265 0.000 1.235 96 A HN 0.822 nan 8.150 nan 0.000 0.418 97 R N 2.224 122.795 120.500 0.118 0.000 2.393 97 R HA 0.436 4.776 4.340 0.000 0.000 0.315 97 R C -0.898 175.540 176.300 0.231 0.000 0.952 97 R CA -0.783 55.402 56.100 0.142 0.000 0.842 97 R CB 1.173 31.547 30.300 0.122 0.000 1.163 97 R HN 0.735 nan 8.270 nan 0.000 0.450 98 L N 4.987 126.313 121.223 0.172 0.000 2.410 98 L HA 0.217 4.557 4.340 0.000 0.000 0.273 98 L C 0.215 177.257 176.870 0.287 0.000 1.144 98 L CA 0.111 55.060 54.840 0.183 0.000 0.863 98 L CB 0.030 42.157 42.059 0.112 0.000 1.140 98 L HN 0.737 nan 8.230 nan 0.000 0.463 99 H N -0.348 118.820 119.070 0.165 0.000 3.038 99 H HA 0.416 4.972 4.556 0.000 0.000 0.362 99 H C -1.603 173.847 175.328 0.203 0.000 1.167 99 H CA -1.220 54.926 56.048 0.164 0.000 1.197 99 H CB 1.009 30.861 29.762 0.150 0.000 1.840 99 H HN 0.326 nan 8.280 nan 0.000 0.540 100 D N 1.713 122.214 120.400 0.167 0.000 2.350 100 D HA 0.251 4.891 4.640 0.000 0.000 0.249 100 D C 1.212 177.547 176.300 0.058 0.000 1.119 100 D CA 0.373 54.407 54.000 0.057 0.000 0.886 100 D CB 1.550 42.385 40.800 0.058 0.000 1.195 100 D HN 0.786 nan 8.370 nan 0.000 0.437 101 A N 2.797 125.588 122.820 -0.050 0.000 1.892 101 A HA -0.195 4.125 4.320 0.000 0.000 0.218 101 A C 2.031 179.637 177.584 0.036 0.000 1.188 101 A CA 1.260 53.312 52.037 0.025 0.000 0.631 101 A CB -0.689 18.273 19.000 -0.063 0.000 0.822 101 A HN 0.660 nan 8.150 nan 0.000 0.447 102 L N -0.523 120.691 121.223 -0.015 0.000 2.465 102 L HA -0.051 4.289 4.340 0.000 0.000 0.224 102 L C 0.702 177.584 176.870 0.020 0.000 1.145 102 L CA 0.609 55.443 54.840 -0.011 0.000 0.834 102 L CB -0.303 41.737 42.059 -0.032 0.000 0.944 102 L HN 0.415 nan 8.230 nan 0.000 0.451 103 E N 0.204 120.438 120.200 0.057 0.000 3.105 103 E HA 0.176 4.526 4.350 0.000 0.000 0.219 103 E C -0.377 176.294 176.600 0.119 0.000 1.064 103 E CA -0.044 56.401 56.400 0.075 0.000 1.342 103 E CB 0.532 30.280 29.700 0.080 0.000 1.295 103 E HN 0.083 nan 8.360 nan 0.000 0.438 104 T N 1.677 116.301 114.554 0.117 0.000 2.743 104 T HA 0.116 4.467 4.350 0.000 0.000 0.292 104 T C -0.139 174.590 174.700 0.048 0.000 0.972 104 T CA -0.628 61.546 62.100 0.124 0.000 0.967 104 T CB 0.942 69.911 68.868 0.169 0.000 0.926 104 T HN 0.211 nan 8.240 nan 0.000 0.459 105 D N 2.721 123.142 120.400 0.036 0.000 2.424 105 D HA 0.033 4.673 4.640 0.000 0.000 0.244 105 D C 0.782 177.103 176.300 0.035 0.000 1.134 105 D CA -0.263 53.754 54.000 0.028 0.000 0.881 105 D CB 0.759 41.577 40.800 0.029 0.000 1.191 105 D HN 0.269 nan 8.370 nan 0.000 0.445 106 D N 3.096 123.517 120.400 0.036 0.000 2.133 106 D HA -0.231 4.410 4.640 0.000 0.000 0.195 106 D C 1.919 178.288 176.300 0.114 0.000 0.997 106 D CA 1.794 55.831 54.000 0.061 0.000 0.840 106 D CB -0.540 40.282 40.800 0.037 0.000 0.947 106 D HN 0.586 nan 8.370 nan 0.000 0.452 107 A N 0.360 123.224 122.820 0.075 0.000 1.933 107 A HA -0.162 4.158 4.320 0.000 0.000 0.218 107 A C 2.353 179.974 177.584 0.061 0.000 1.175 107 A CA 2.067 54.146 52.037 0.070 0.000 0.628 107 A CB -0.882 18.146 19.000 0.047 0.000 0.814 107 A HN 0.231 nan 8.150 nan 0.000 0.444 108 T N -0.931 113.645 114.554 0.037 0.000 2.635 108 T HA -0.229 4.121 4.350 0.000 0.000 0.267 108 T C 1.626 176.323 174.700 -0.005 0.000 1.040 108 T CA 1.420 63.513 62.100 -0.011 0.000 1.156 108 T CB -0.410 68.398 68.868 -0.099 0.000 0.863 108 T HN 0.749 nan 8.240 nan 0.000 0.430 109 W N 2.347 123.569 121.300 -0.130 0.000 2.355 109 W HA -0.093 4.567 4.660 0.000 0.000 0.309 109 W C 2.229 178.730 176.519 -0.029 0.000 1.206 109 W CA 1.067 58.358 57.345 -0.090 0.000 1.284 109 W CB -0.466 28.956 29.460 -0.063 0.000 1.145 109 W HN 0.188 nan 8.180 nan 0.000 0.502 110 R N 0.054 120.664 120.500 0.183 0.000 2.096 110 R HA -0.236 4.104 4.340 0.000 0.000 0.235 110 R C 2.329 178.619 176.300 -0.016 0.000 1.127 110 R CA 2.126 58.283 56.100 0.095 0.000 0.968 110 R CB -0.608 29.783 30.300 0.151 0.000 0.861 110 R HN 0.109 nan 8.270 nan 0.000 0.440 111 Q N 0.240 120.034 119.800 -0.010 0.000 2.119 111 Q HA -0.083 4.257 4.340 0.000 0.000 0.201 111 Q C 1.825 177.791 176.000 -0.057 0.000 0.972 111 Q CA 1.440 57.235 55.803 -0.014 0.000 0.847 111 Q CB 0.104 28.847 28.738 0.008 0.000 0.903 111 Q HN 0.135 nan 8.270 nan 0.000 0.433 112 V N -0.109 119.732 119.914 -0.122 0.000 2.407 112 V HA -0.200 3.920 4.120 0.000 0.000 0.245 112 V C 2.200 178.171 176.094 -0.205 0.000 1.041 112 V CA 1.454 63.674 62.300 -0.134 0.000 1.040 112 V CB -0.484 31.261 31.823 -0.130 0.000 0.671 112 V HN 0.397 nan 8.190 nan 0.000 0.455 113 M N 0.110 119.513 119.600 -0.327 0.000 2.086 113 M HA -0.126 4.354 4.480 0.000 0.000 0.261 113 M C 2.488 178.692 176.300 -0.159 0.000 1.067 113 M CA 2.211 57.327 55.300 -0.308 0.000 1.116 113 M CB -1.580 30.778 32.600 -0.403 0.000 1.348 113 M HN 0.389 nan 8.290 nan 0.000 0.407 114 A N 0.327 123.095 122.820 -0.086 0.000 1.859 114 A HA -0.161 4.159 4.320 0.000 0.000 0.218 114 A C 2.452 180.039 177.584 0.005 0.000 1.209 114 A CA 2.701 54.739 52.037 0.002 0.000 0.639 114 A CB -1.196 17.833 19.000 0.048 0.000 0.835 114 A HN 0.308 nan 8.150 nan 0.000 0.450 115 V N 0.480 120.392 119.914 -0.004 0.000 2.270 115 V HA -0.218 3.902 4.120 0.000 0.000 0.245 115 V C 2.265 178.343 176.094 -0.027 0.000 1.043 115 V CA 2.188 64.495 62.300 0.011 0.000 1.014 115 V CB -1.096 30.736 31.823 0.016 0.000 0.645 115 V HN 0.563 nan 8.190 nan 0.000 0.447 116 N N -0.064 118.593 118.700 -0.072 0.000 2.244 116 N HA -0.083 4.657 4.740 0.000 0.000 0.183 116 N C 1.465 176.899 175.510 -0.128 0.000 1.016 116 N CA 1.388 54.373 53.050 -0.108 0.000 0.866 116 N CB -0.110 38.273 38.487 -0.172 0.000 0.980 116 N HN 0.425 nan 8.380 nan 0.000 0.430 117 V N -0.002 119.823 119.914 -0.148 0.000 2.721 117 V HA 0.066 4.186 4.120 0.000 0.000 0.236 117 V C 1.369 177.342 176.094 -0.202 0.000 1.116 117 V CA 0.683 62.883 62.300 -0.166 0.000 1.148 117 V CB -0.402 31.306 31.823 -0.191 0.000 0.886 117 V HN -0.030 nan 8.190 nan 0.000 0.490 118 D N 1.715 121.973 120.400 -0.237 0.000 2.104 118 D HA -0.119 4.521 4.640 0.000 0.000 0.194 118 D C 2.183 178.127 176.300 -0.594 0.000 0.994 118 D CA 1.894 55.611 54.000 -0.472 0.000 0.830 118 D CB -0.702 39.966 40.800 -0.221 0.000 0.959 118 D HN 0.419 nan 8.370 nan 0.000 0.452 119 G N 0.583 109.288 108.800 -0.159 0.000 2.442 119 G HA2 -0.296 3.664 3.960 0.000 0.000 0.219 119 G HA3 -0.296 3.664 3.960 0.000 0.000 0.219 119 G C 1.560 176.468 174.900 0.013 0.000 1.141 119 G CA 0.896 46.023 45.100 0.046 0.000 0.763 119 G HN 0.240 nan 8.290 nan 0.000 0.554 120 M N -0.895 118.679 119.600 -0.043 0.000 2.132 120 M HA 0.084 4.564 4.480 0.000 0.000 0.263 120 M C 2.262 178.571 176.300 0.014 0.000 1.065 120 M CA 1.273 56.571 55.300 -0.003 0.000 1.122 120 M CB -0.167 32.420 32.600 -0.021 0.000 1.365 120 M HN 0.194 nan 8.290 nan 0.000 0.411 121 F N 0.239 120.045 119.950 -0.239 0.000 2.075 121 F HA -0.199 4.328 4.527 0.000 0.000 0.297 121 F C 1.474 177.244 175.800 -0.049 0.000 1.113 121 F CA 1.805 59.655 58.000 -0.250 0.000 1.218 121 F CB -0.906 37.793 39.000 -0.500 0.000 0.984 121 F HN 0.257 nan 8.300 nan 0.000 0.472 122 W N 0.170 121.439 121.300 -0.052 0.000 2.318 122 W HA -0.208 4.452 4.660 -0.000 0.000 0.313 122 W C 2.633 179.100 176.519 -0.086 0.000 1.221 122 W CA 0.881 58.153 57.345 -0.122 0.000 1.266 122 W CB -0.987 28.482 29.460 0.015 0.000 1.150 122 W HN 0.092 nan 8.180 nan 0.000 0.496 123 A N -0.080 122.877 122.820 0.227 0.000 1.930 123 A HA -0.170 4.150 4.320 0.000 0.000 0.217 123 A C 1.976 179.724 177.584 0.274 0.000 1.175 123 A CA 2.039 54.246 52.037 0.283 0.000 0.627 123 A CB -0.955 18.184 19.000 0.231 0.000 0.815 123 A HN 0.203 nan 8.150 nan 0.000 0.443 124 S N -1.037 114.744 115.700 0.135 0.000 2.371 124 S HA -0.095 4.375 4.470 0.000 0.000 0.224 124 S C 2.077 176.808 174.600 0.219 0.000 1.029 124 S CA 1.072 59.388 58.200 0.192 0.000 0.978 124 S CB -0.289 63.001 63.200 0.150 0.000 0.833 124 S HN 0.662 nan 8.310 nan 0.000 0.466 125 R N 1.235 121.711 120.500 -0.039 0.000 2.091 125 R HA -0.093 4.247 4.340 0.000 0.000 0.238 125 R C 2.265 178.564 176.300 -0.003 0.000 1.136 125 R CA 1.431 57.508 56.100 -0.038 0.000 0.959 125 R CB -0.410 29.686 30.300 -0.339 0.000 0.856 125 R HN 0.383 nan 8.270 nan 0.000 0.437 126 A N 0.026 122.836 122.820 -0.015 0.000 1.854 126 A HA -0.066 4.254 4.320 0.000 0.000 0.214 126 A C 1.894 179.324 177.584 -0.256 0.000 1.192 126 A CA 0.996 52.940 52.037 -0.155 0.000 0.611 126 A CB -0.573 18.300 19.000 -0.212 0.000 0.832 126 A HN 0.363 nan 8.150 nan 0.000 0.442 127 F N 0.218 120.164 119.950 -0.006 0.000 2.293 127 F HA 0.112 4.639 4.527 0.000 0.000 0.297 127 F C 2.593 178.352 175.800 -0.067 0.000 1.089 127 F CA 0.750 58.738 58.000 -0.020 0.000 1.377 127 F CB -0.574 38.431 39.000 0.008 0.000 1.051 127 F HN 0.287 nan 8.300 nan 0.000 0.511 128 G N -0.087 108.759 108.800 0.077 0.000 2.470 128 G HA2 -0.258 3.702 3.960 0.000 0.000 0.220 128 G HA3 -0.258 3.702 3.960 0.000 0.000 0.220 128 G C 1.746 176.399 174.900 -0.410 0.000 1.121 128 G CA 0.611 45.574 45.100 -0.227 0.000 0.766 128 G HN 0.232 nan 8.290 nan 0.000 0.553 129 R N 0.500 120.856 120.500 -0.239 0.000 2.094 129 R HA -0.095 4.245 4.340 0.000 0.000 0.239 129 R C 2.795 178.971 176.300 -0.207 0.000 1.137 129 R CA 1.821 57.789 56.100 -0.221 0.000 0.943 129 R CB -0.421 29.795 30.300 -0.140 0.000 0.850 129 R HN 0.277 nan 8.270 nan 0.000 0.433 130 A N 0.459 123.188 122.820 -0.151 0.000 1.968 130 A HA -0.098 4.222 4.320 0.000 0.000 0.217 130 A C 2.195 179.705 177.584 -0.124 0.000 1.169 130 A CA 1.344 53.313 52.037 -0.114 0.000 0.638 130 A CB -0.332 18.626 19.000 -0.070 0.000 0.812 130 A HN 0.381 nan 8.150 nan 0.000 0.446 131 M N -0.862 118.649 119.600 -0.148 0.000 2.099 131 M HA -0.113 4.367 4.480 0.000 0.000 0.262 131 M C 2.088 178.263 176.300 -0.209 0.000 1.067 131 M CA 1.350 56.561 55.300 -0.148 0.000 1.124 131 M CB -0.604 31.915 32.600 -0.135 0.000 1.353 131 M HN 0.202 nan 8.290 nan 0.000 0.410 132 V N 0.843 120.545 119.914 -0.354 0.000 2.287 132 V HA -0.280 3.840 4.120 0.000 0.000 0.248 132 V C 2.741 178.709 176.094 -0.209 0.000 1.053 132 V CA 2.143 64.214 62.300 -0.381 0.000 1.027 132 V CB -1.183 30.253 31.823 -0.645 0.000 0.646 132 V HN 0.537 nan 8.190 nan 0.000 0.447 133 A N -0.285 122.430 122.820 -0.175 0.000 1.908 133 A HA -0.251 4.069 4.320 0.000 0.000 0.218 133 A C 2.337 179.869 177.584 -0.086 0.000 1.181 133 A CA 1.922 53.893 52.037 -0.110 0.000 0.627 133 A CB -0.537 18.405 19.000 -0.096 0.000 0.818 133 A HN 0.509 nan 8.150 nan 0.000 0.445 134 R N -1.491 118.957 120.500 -0.087 0.000 2.235 134 R HA 0.072 4.412 4.340 0.000 0.000 0.213 134 R C 1.299 177.563 176.300 -0.060 0.000 1.059 134 R CA 0.566 56.627 56.100 -0.064 0.000 0.997 134 R CB -0.313 29.952 30.300 -0.057 0.000 0.884 134 R HN 0.751 nan 8.270 nan 0.000 0.462 135 G N 0.345 109.101 108.800 -0.074 0.000 2.221 135 G HA2 -0.263 3.697 3.960 0.000 0.000 0.265 135 G HA3 -0.263 3.697 3.960 0.000 0.000 0.265 135 G C -0.214 174.660 174.900 -0.044 0.000 1.041 135 G CA 0.286 45.353 45.100 -0.056 0.000 0.807 135 G HN 0.594 nan 8.290 nan 0.000 0.502 136 A N -1.501 121.286 122.820 -0.054 0.000 2.566 136 A HA 1.113 5.433 4.320 0.000 0.000 0.297 136 A C 0.165 177.723 177.584 -0.044 0.000 1.059 136 A CA 0.379 52.391 52.037 -0.041 0.000 0.691 136 A CB 1.468 20.445 19.000 -0.039 0.000 1.282 136 A HN 2.383 nan 8.150 nan 0.000 0.401 137 G N -0.795 107.988 108.800 -0.028 0.000 2.386 137 G HA2 0.734 4.694 3.960 0.000 0.000 0.302 137 G HA3 0.734 4.694 3.960 0.000 0.000 0.302 137 G C -0.948 173.954 174.900 0.003 0.000 1.629 137 G CA 0.333 45.423 45.100 -0.017 0.000 0.917 137 G HN 2.231 nan 8.290 nan 0.000 0.676 138 A N 1.009 123.832 122.820 0.005 0.000 2.359 138 A HA 0.852 5.172 4.320 0.000 0.000 0.303 138 A C -0.654 176.956 177.584 0.043 0.000 1.066 138 A CA -0.535 51.508 52.037 0.011 0.000 0.730 138 A CB 1.022 19.999 19.000 -0.038 0.000 1.211 138 A HN 0.906 nan 8.150 nan 0.000 0.439 139 I N 2.500 123.111 120.570 0.068 0.000 2.433 139 I HA 0.492 4.662 4.170 0.000 0.000 0.292 139 I C -0.845 175.309 176.117 0.062 0.000 1.001 139 I CA -0.923 60.428 61.300 0.085 0.000 1.119 139 I CB 2.114 40.195 38.000 0.134 0.000 1.289 139 I HN 0.324 nan 8.210 nan 0.000 0.438 140 V N 5.816 125.768 119.914 0.065 0.000 2.444 140 V HA 0.434 4.554 4.120 0.000 0.000 0.294 140 V C -0.475 175.639 176.094 0.033 0.000 1.022 140 V CA -0.790 61.542 62.300 0.054 0.000 0.850 140 V CB 1.743 33.621 31.823 0.092 0.000 0.992 140 V HN 0.630 nan 8.190 nan 0.000 0.426 141 N N 3.653 122.364 118.700 0.017 0.000 2.405 141 N HA 0.573 5.313 4.740 0.000 0.000 0.299 141 N C -0.799 174.713 175.510 0.003 0.000 1.075 141 N CA -0.521 52.534 53.050 0.008 0.000 0.884 141 N CB 2.426 40.917 38.487 0.007 0.000 1.194 141 N HN 0.488 nan 8.380 nan 0.000 0.491 142 L N 1.989 123.212 121.223 0.000 0.000 2.356 142 L HA 0.333 4.673 4.340 0.000 0.000 0.282 142 L C 1.484 178.361 176.870 0.011 0.000 1.132 142 L CA -0.061 54.782 54.840 0.004 0.000 0.923 142 L CB 0.211 42.270 42.059 -0.000 0.000 1.278 142 L HN 0.610 nan 8.230 nan 0.000 0.436 143 G N 1.096 109.925 108.800 0.049 0.000 2.624 143 G HA2 0.529 4.489 3.960 0.000 0.000 0.217 143 G HA3 0.529 4.489 3.960 0.000 0.000 0.217 143 G C -0.497 174.464 174.900 0.102 0.000 1.506 143 G CA -0.053 45.141 45.100 0.157 0.000 1.072 143 G HN 0.490 nan 8.290 nan 0.000 0.568 144 S N -2.360 113.463 115.700 0.204 0.000 2.586 144 S HA 0.191 4.661 4.470 0.000 0.000 0.277 144 S C 0.997 175.631 174.600 0.057 0.000 1.131 144 S CA 0.304 58.535 58.200 0.051 0.000 0.848 144 S CB 0.807 64.007 63.200 -0.000 0.000 1.091 144 S HN 0.954 nan 8.310 nan 0.000 0.453 145 M N 2.030 121.601 119.600 -0.048 0.000 2.195 145 M HA -0.017 4.463 4.480 0.000 0.000 0.260 145 M C 1.400 177.655 176.300 -0.076 0.000 1.066 145 M CA 2.397 57.652 55.300 -0.074 0.000 1.089 145 M CB -0.975 31.487 32.600 -0.230 0.000 1.377 145 M HN 0.395 nan 8.290 nan 0.000 0.411 146 S N 0.876 116.517 115.700 -0.097 0.000 2.537 146 S HA 0.029 4.499 4.470 0.000 0.000 0.240 146 S C 1.792 176.292 174.600 -0.167 0.000 0.981 146 S CA 0.949 59.112 58.200 -0.061 0.000 0.948 146 S CB -0.590 62.683 63.200 0.122 0.000 0.759 146 S HN 0.813 nan 8.310 nan 0.000 0.531 147 G N 0.657 109.269 108.800 -0.313 0.000 2.880 147 G HA2 0.064 4.024 3.960 0.000 0.000 0.209 147 G HA3 0.064 4.024 3.960 0.000 0.000 0.209 147 G C 1.009 175.724 174.900 -0.309 0.000 1.157 147 G CA 0.553 45.269 45.100 -0.641 0.000 0.779 147 G HN 0.514 nan 8.290 nan 0.000 0.539 148 T N -0.025 114.485 114.554 -0.073 0.000 3.058 148 T HA 0.339 4.689 4.350 0.000 0.000 0.247 148 T C 0.576 175.296 174.700 0.032 0.000 0.987 148 T CA 0.767 62.887 62.100 0.035 0.000 1.062 148 T CB 0.273 69.200 68.868 0.098 0.000 1.048 148 T HN 0.352 nan 8.240 nan 0.000 0.468 149 I N -1.623 118.969 120.570 0.037 0.000 3.466 149 I HA 0.824 4.994 4.170 0.000 0.000 0.311 149 I C -1.676 174.476 176.117 0.059 0.000 1.155 149 I CA -1.522 59.820 61.300 0.070 0.000 0.959 149 I CB 1.704 39.781 38.000 0.128 0.000 1.332 149 I HN -0.262 nan 8.210 nan 0.000 0.483 150 V N 2.515 122.487 119.914 0.096 0.000 2.531 150 V HA 0.445 4.565 4.120 0.000 0.000 0.301 150 V C -0.160 176.007 176.094 0.122 0.000 1.034 150 V CA -0.695 61.666 62.300 0.101 0.000 0.865 150 V CB 1.172 33.067 31.823 0.119 0.000 0.995 150 V HN 0.745 nan 8.190 nan 0.000 0.424 151 N N 4.326 123.072 118.700 0.076 0.000 2.340 151 N HA 0.328 5.068 4.740 0.000 0.000 0.236 151 N C -0.089 175.498 175.510 0.127 0.000 1.296 151 N CA 0.062 53.150 53.050 0.064 0.000 0.896 151 N CB 0.808 39.300 38.487 0.009 0.000 1.127 151 N HN 0.774 nan 8.380 nan 0.000 0.442 152 R N -0.016 120.594 120.500 0.183 0.000 2.710 152 R HA 0.393 4.733 4.340 0.000 0.000 0.270 152 R C -2.679 173.751 176.300 0.216 0.000 1.021 152 R CA -1.294 54.884 56.100 0.129 0.000 0.889 152 R CB 1.797 32.178 30.300 0.134 0.000 1.243 152 R HN 0.202 nan 8.270 nan 0.000 0.464 153 P HA -0.076 nan 4.420 nan 0.000 0.245 153 P C -0.369 176.651 177.300 -0.468 0.000 1.203 153 P CA 0.429 63.436 63.100 -0.156 0.000 0.792 153 P CB 0.336 31.968 31.700 -0.115 0.000 0.997 154 Q N 1.220 120.885 119.800 -0.224 0.000 2.386 154 Q HA 0.011 4.351 4.340 0.000 0.000 0.282 154 Q C -0.980 174.800 176.000 -0.366 0.000 1.050 154 Q CA 0.571 56.218 55.803 -0.259 0.000 0.918 154 Q CB -0.060 28.689 28.738 0.018 0.000 1.266 154 Q HN 0.154 nan 8.270 nan 0.000 0.423 155 F N 0.147 120.119 119.950 0.037 0.000 2.450 155 F HA 0.652 5.179 4.527 0.000 0.000 0.332 155 F C 0.333 176.069 175.800 -0.107 0.000 1.093 155 F CA -0.679 57.305 58.000 -0.027 0.000 1.003 155 F CB 2.121 41.090 39.000 -0.053 0.000 1.151 155 F HN 0.729 nan 8.300 nan 0.000 0.474 156 A N 0.874 123.717 122.820 0.038 0.000 2.881 156 A HA 0.289 4.609 4.320 0.000 0.000 0.265 156 A C 0.591 178.212 177.584 0.062 0.000 1.297 156 A CA -0.172 51.811 52.037 -0.090 0.000 0.989 156 A CB -0.594 18.475 19.000 0.115 0.000 1.421 156 A HN 0.745 nan 8.150 nan 0.000 0.688 157 S N 0.294 115.964 115.700 -0.050 0.000 2.399 157 S HA -0.200 4.270 4.470 0.000 0.000 0.231 157 S C 2.083 176.899 174.600 0.359 0.000 1.022 157 S CA 1.921 60.250 58.200 0.216 0.000 0.983 157 S CB -0.654 62.685 63.200 0.232 0.000 0.803 157 S HN 1.679 nan 8.310 nan 0.000 0.480 158 S N 0.750 116.762 115.700 0.519 0.000 2.382 158 S HA -0.178 4.292 4.470 0.000 0.000 0.228 158 S C 1.714 176.274 174.600 -0.068 0.000 1.027 158 S CA 0.988 59.185 58.200 -0.005 0.000 0.991 158 S CB -1.100 62.063 63.200 -0.061 0.000 0.823 158 S HN 0.603 nan 8.310 nan 0.000 0.469 159 Y N 2.415 122.721 120.300 0.010 0.000 2.163 159 Y HA -0.095 4.454 4.550 -0.000 0.000 0.288 159 Y C 2.501 178.359 175.900 -0.071 0.000 1.136 159 Y CA 1.795 59.872 58.100 -0.039 0.000 1.147 159 Y CB -0.332 38.133 38.460 0.008 0.000 0.987 159 Y HN 0.117 nan 8.280 nan 0.000 0.509 160 M N 0.066 119.723 119.600 0.095 0.000 2.080 160 M HA -0.212 4.268 4.480 0.000 0.000 0.260 160 M C 2.463 178.700 176.300 -0.104 0.000 1.068 160 M CA 1.866 57.163 55.300 -0.004 0.000 1.109 160 M CB -2.071 30.572 32.600 0.072 0.000 1.342 160 M HN 0.423 nan 8.290 nan 0.000 0.405 161 A N 0.719 123.501 122.820 -0.063 0.000 1.930 161 A HA -0.124 4.196 4.320 0.000 0.000 0.217 161 A C 2.494 179.959 177.584 -0.198 0.000 1.175 161 A CA 2.404 54.395 52.037 -0.077 0.000 0.627 161 A CB -0.950 18.068 19.000 0.029 0.000 0.815 161 A HN 0.634 nan 8.150 nan 0.000 0.443 162 S N -0.265 115.257 115.700 -0.296 0.000 2.382 162 S HA -0.161 4.309 4.470 0.000 0.000 0.228 162 S C 1.799 176.198 174.600 -0.335 0.000 1.027 162 S CA 1.442 59.446 58.200 -0.327 0.000 0.991 162 S CB -0.242 62.741 63.200 -0.361 0.000 0.823 162 S HN 0.423 nan 8.310 nan 0.000 0.469 163 K N 1.294 121.439 120.400 -0.425 0.000 2.228 163 K HA 0.171 4.491 4.320 0.000 0.000 0.202 163 K C 2.337 178.623 176.600 -0.523 0.000 1.051 163 K CA 1.011 57.011 56.287 -0.477 0.000 0.960 163 K CB -1.265 30.895 32.500 -0.567 0.000 0.743 163 K HN 0.533 nan 8.250 nan 0.000 0.458 164 G N 1.493 110.072 108.800 -0.369 0.000 2.418 164 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 164 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 164 G C 1.716 176.511 174.900 -0.175 0.000 1.158 164 G CA 1.200 46.143 45.100 -0.262 0.000 0.771 164 G HN 0.354 nan 8.290 nan 0.000 0.545 165 A N 0.123 122.842 122.820 -0.168 0.000 1.883 165 A HA 0.036 4.356 4.320 0.000 0.000 0.217 165 A C 2.620 180.139 177.584 -0.109 0.000 1.186 165 A CA 1.954 53.910 52.037 -0.135 0.000 0.624 165 A CB -0.729 18.178 19.000 -0.155 0.000 0.822 165 A HN 0.272 nan 8.150 nan 0.000 0.444 166 V N -0.131 119.712 119.914 -0.118 0.000 2.343 166 V HA -0.304 3.816 4.120 0.000 0.000 0.247 166 V C 2.286 178.425 176.094 0.074 0.000 1.051 166 V CA 2.230 64.504 62.300 -0.042 0.000 1.036 166 V CB -1.238 30.559 31.823 -0.043 0.000 0.654 166 V HN 0.730 nan 8.190 nan 0.000 0.451 167 H N -0.800 118.211 119.070 -0.097 0.000 2.319 167 H HA -0.187 4.369 4.556 0.000 0.000 0.299 167 H C 2.541 177.824 175.328 -0.076 0.000 1.092 167 H CA 1.459 57.461 56.048 -0.077 0.000 1.302 167 H CB 0.102 29.824 29.762 -0.068 0.000 1.373 167 H HN 0.366 nan 8.280 nan 0.000 0.497 168 Q N 0.801 120.625 119.800 0.040 0.000 2.123 168 Q HA -0.091 4.249 4.340 0.000 0.000 0.199 168 Q C 2.584 178.547 176.000 -0.062 0.000 0.966 168 Q CA 0.563 56.352 55.803 -0.023 0.000 0.845 168 Q CB -0.434 28.279 28.738 -0.042 0.000 0.907 168 Q HN 0.468 nan 8.270 nan 0.000 0.439 169 L N 0.664 121.843 121.223 -0.073 0.000 1.997 169 L HA -0.271 4.069 4.340 0.000 0.000 0.216 169 L C 2.165 178.984 176.870 -0.085 0.000 1.074 169 L CA 1.799 56.583 54.840 -0.092 0.000 0.763 169 L CB -0.549 41.463 42.059 -0.079 0.000 0.890 169 L HN 0.202 nan 8.230 nan 0.000 0.434 170 T N -0.377 114.145 114.554 -0.054 0.000 2.635 170 T HA -0.265 4.086 4.350 0.000 0.000 0.267 170 T C 1.891 176.543 174.700 -0.081 0.000 1.040 170 T CA 2.056 64.122 62.100 -0.057 0.000 1.156 170 T CB -0.240 68.601 68.868 -0.044 0.000 0.863 170 T HN 0.396 nan 8.240 nan 0.000 0.430 171 R N 0.688 121.143 120.500 -0.075 0.000 2.115 171 R HA 0.177 4.517 4.340 0.000 0.000 0.226 171 R C 2.784 179.021 176.300 -0.104 0.000 1.100 171 R CA 0.985 57.037 56.100 -0.079 0.000 0.980 171 R CB -0.352 29.912 30.300 -0.060 0.000 0.875 171 R HN 0.346 nan 8.270 nan 0.000 0.445 172 A N 1.214 123.960 122.820 -0.123 0.000 1.898 172 A HA -0.104 4.216 4.320 0.000 0.000 0.216 172 A C 2.099 179.538 177.584 -0.241 0.000 1.181 172 A CA 1.138 53.083 52.037 -0.154 0.000 0.620 172 A CB -0.448 18.460 19.000 -0.153 0.000 0.819 172 A HN 0.168 nan 8.150 nan 0.000 0.442 173 L N -0.862 120.173 121.223 -0.313 0.000 2.156 173 L HA -0.083 4.257 4.340 0.000 0.000 0.208 173 L C 3.022 179.662 176.870 -0.383 0.000 1.095 173 L CA 0.690 55.175 54.840 -0.592 0.000 0.770 173 L CB -0.576 41.040 42.059 -0.739 0.000 0.914 173 L HN 0.415 nan 8.230 nan 0.000 0.439 174 A N 0.623 123.340 122.820 -0.173 0.000 1.892 174 A HA -0.245 4.075 4.320 0.000 0.000 0.218 174 A C 2.566 180.119 177.584 -0.051 0.000 1.188 174 A CA 2.099 54.096 52.037 -0.065 0.000 0.631 174 A CB -0.750 18.215 19.000 -0.059 0.000 0.822 174 A HN 0.394 nan 8.150 nan 0.000 0.447 175 A N -0.722 122.047 122.820 -0.086 0.000 1.873 175 A HA -0.158 4.162 4.320 0.000 0.000 0.215 175 A C 2.058 179.619 177.584 -0.038 0.000 1.186 175 A CA 1.807 53.810 52.037 -0.057 0.000 0.616 175 A CB -0.553 18.407 19.000 -0.066 0.000 0.823 175 A HN 0.666 nan 8.150 nan 0.000 0.442 176 E N -1.690 118.444 120.200 -0.110 0.000 2.106 176 E HA -0.179 4.171 4.350 0.000 0.000 0.192 176 E C 1.075 177.759 176.600 0.141 0.000 0.984 176 E CA 1.185 57.539 56.400 -0.077 0.000 0.806 176 E CB -0.072 29.465 29.700 -0.271 0.000 0.750 176 E HN 0.786 nan 8.360 nan 0.000 0.458 177 W N -0.743 120.566 121.300 0.015 0.000 3.127 177 W HA 0.452 5.112 4.660 0.000 0.000 0.344 177 W C 1.608 178.129 176.519 0.003 0.000 1.151 177 W CA -0.129 57.224 57.345 0.012 0.000 1.765 177 W CB -0.362 29.108 29.460 0.016 0.000 1.085 177 W HN 0.129 nan 8.180 nan 0.000 0.596 178 A N 0.610 123.541 122.820 0.186 0.000 1.933 178 A HA -0.015 4.306 4.320 0.000 0.000 0.218 178 A C 2.347 179.982 177.584 0.086 0.000 1.175 178 A CA 2.069 54.167 52.037 0.103 0.000 0.628 178 A CB -1.071 17.959 19.000 0.049 0.000 0.814 178 A HN 0.210 nan 8.150 nan 0.000 0.444 179 G N -1.306 107.548 108.800 0.090 0.000 2.598 179 G HA2 -0.027 3.933 3.960 0.000 0.000 0.215 179 G HA3 -0.027 3.933 3.960 0.000 0.000 0.215 179 G C 1.389 176.324 174.900 0.058 0.000 1.131 179 G CA 0.381 45.521 45.100 0.067 0.000 0.785 179 G HN 0.523 nan 8.290 nan 0.000 0.539 180 R N -0.637 119.905 120.500 0.070 0.000 2.546 180 R HA 0.312 4.652 4.340 0.000 0.000 0.320 180 R C 1.297 177.604 176.300 0.012 0.000 1.021 180 R CA 0.321 56.437 56.100 0.027 0.000 1.088 180 R CB 0.602 30.902 30.300 0.002 0.000 1.278 180 R HN 0.220 nan 8.270 nan 0.000 0.557 181 G N 0.847 109.670 108.800 0.039 0.000 2.176 181 G HA2 -0.241 3.719 3.960 0.000 0.000 0.252 181 G HA3 -0.241 3.719 3.960 0.000 0.000 0.252 181 G C -0.118 174.796 174.900 0.024 0.000 1.024 181 G CA 0.124 45.239 45.100 0.025 0.000 0.755 181 G HN 0.163 nan 8.290 nan 0.000 0.507 182 V N 0.937 120.890 119.914 0.064 0.000 2.378 182 V HA 0.509 4.629 4.120 0.000 0.000 0.288 182 V C 0.717 176.895 176.094 0.140 0.000 1.016 182 V CA -0.855 61.497 62.300 0.086 0.000 0.840 182 V CB 1.382 33.253 31.823 0.079 0.000 0.994 182 V HN 0.411 nan 8.190 nan 0.000 0.431 183 R N 3.313 123.863 120.500 0.083 0.000 2.404 183 R HA 0.774 5.114 4.340 0.000 0.000 0.291 183 R C -1.250 175.095 176.300 0.075 0.000 1.025 183 R CA -0.590 55.544 56.100 0.055 0.000 0.991 183 R CB 1.897 32.195 30.300 -0.002 0.000 1.053 183 R HN 0.490 nan 8.270 nan 0.000 0.479 184 V N 3.316 123.260 119.914 0.050 0.000 2.488 184 V HA 0.325 4.445 4.120 0.000 0.000 0.293 184 V C -0.696 175.395 176.094 -0.005 0.000 1.027 184 V CA -0.970 61.355 62.300 0.043 0.000 0.862 184 V CB 1.509 33.357 31.823 0.040 0.000 1.008 184 V HN 0.787 nan 8.190 nan 0.000 0.428 185 N N 2.358 121.054 118.700 -0.006 0.000 2.312 185 N HA 0.866 5.606 4.740 0.000 0.000 0.296 185 N C -0.699 174.794 175.510 -0.028 0.000 1.193 185 N CA -0.460 52.575 53.050 -0.025 0.000 0.773 185 N CB 2.879 41.355 38.487 -0.019 0.000 1.435 185 N HN 0.774 nan 8.380 nan 0.000 0.484 186 A N 1.127 123.909 122.820 -0.064 0.000 2.371 186 A HA 0.615 4.935 4.320 0.000 0.000 0.311 186 A C -0.537 176.997 177.584 -0.084 0.000 1.068 186 A CA -0.605 51.383 52.037 -0.083 0.000 0.744 186 A CB 0.775 19.684 19.000 -0.152 0.000 1.239 186 A HN 0.559 nan 8.150 nan 0.000 0.435 187 L N 1.587 122.787 121.223 -0.038 0.000 2.349 187 L HA 0.519 4.859 4.340 0.000 0.000 0.275 187 L C 0.720 177.566 176.870 -0.040 0.000 1.115 187 L CA -0.237 54.589 54.840 -0.023 0.000 0.820 187 L CB 1.599 43.663 42.059 0.009 0.000 1.135 187 L HN 0.812 nan 8.230 nan 0.000 0.445 188 A N 5.022 127.815 122.820 -0.044 0.000 3.064 188 A HA 0.578 4.898 4.320 0.000 0.000 0.339 188 A C -2.492 175.079 177.584 -0.021 0.000 1.078 188 A CA -1.406 50.629 52.037 -0.004 0.000 0.869 188 A CB -0.187 18.803 19.000 -0.018 0.000 1.067 188 A HN 0.337 nan 8.150 nan 0.000 0.480 189 P HA 0.320 nan 4.420 nan 0.000 0.274 189 P C 0.914 178.126 177.300 -0.147 0.000 1.231 189 P CA 0.247 63.310 63.100 -0.061 0.000 0.790 189 P CB 1.148 32.826 31.700 -0.038 0.000 0.951 190 G N 0.785 109.474 108.800 -0.186 0.000 2.504 190 G HA2 0.182 4.142 3.960 0.000 0.000 0.257 190 G HA3 0.182 4.142 3.960 0.000 0.000 0.257 190 G C -0.779 173.891 174.900 -0.382 0.000 1.451 190 G CA -0.348 44.516 45.100 -0.393 0.000 1.059 190 G HN 0.322 nan 8.290 nan 0.000 0.550 191 Y N -1.137 118.998 120.300 -0.276 0.000 2.702 191 Y HA 0.347 4.897 4.550 0.000 0.000 0.336 191 Y C 0.583 176.458 175.900 -0.041 0.000 1.235 191 Y CA 0.081 58.044 58.100 -0.228 0.000 1.492 191 Y CB 0.566 38.863 38.460 -0.271 0.000 1.308 191 Y HN 0.062 nan 8.280 nan 0.000 0.589 192 V N 2.056 122.072 119.914 0.170 0.000 2.668 192 V HA 0.501 4.621 4.120 0.000 0.000 0.304 192 V C -0.328 175.853 176.094 0.144 0.000 1.071 192 V CA -1.609 60.766 62.300 0.125 0.000 0.894 192 V CB 1.764 33.624 31.823 0.062 0.000 1.008 192 V HN 0.892 nan 8.190 nan 0.000 0.425 193 A N 3.887 126.787 122.820 0.133 0.000 2.618 193 A HA 0.545 4.865 4.320 0.000 0.000 0.293 193 A C 0.706 178.324 177.584 0.058 0.000 1.413 193 A CA 0.835 52.929 52.037 0.095 0.000 1.074 193 A CB -0.702 18.344 19.000 0.076 0.000 1.087 193 A HN 1.137 nan 8.150 nan 0.000 0.553 194 T N -1.636 112.951 114.554 0.056 0.000 2.716 194 T HA 0.478 4.828 4.350 0.000 0.000 0.286 194 T C 0.717 175.433 174.700 0.026 0.000 1.052 194 T CA 0.037 62.158 62.100 0.034 0.000 1.024 194 T CB 0.967 69.855 68.868 0.033 0.000 1.349 194 T HN 0.264 nan 8.240 nan 0.000 0.525 195 E N -0.007 120.203 120.200 0.017 0.000 2.204 195 E HA -0.077 4.273 4.350 0.000 0.000 0.195 195 E C 1.979 178.590 176.600 0.019 0.000 0.990 195 E CA 1.464 57.871 56.400 0.011 0.000 0.821 195 E CB -0.399 29.306 29.700 0.008 0.000 0.750 195 E HN 0.649 nan 8.360 nan 0.000 0.477 196 M N -0.307 119.312 119.600 0.031 0.000 2.213 196 M HA -0.111 4.369 4.480 0.000 0.000 0.263 196 M C 1.274 177.604 176.300 0.051 0.000 1.062 196 M CA 2.032 57.353 55.300 0.036 0.000 1.105 196 M CB 0.029 32.652 32.600 0.038 0.000 1.385 196 M HN 0.217 nan 8.290 nan 0.000 0.417 197 T N -2.110 112.492 114.554 0.080 0.000 3.129 197 T HA 0.170 4.520 4.350 0.000 0.000 0.267 197 T C 1.152 175.884 174.700 0.053 0.000 1.018 197 T CA -0.322 61.867 62.100 0.149 0.000 0.903 197 T CB -0.139 68.906 68.868 0.295 0.000 1.067 197 T HN 0.346 nan 8.240 nan 0.000 0.549 198 L N 1.755 122.980 121.223 0.003 0.000 1.956 198 L HA -0.066 4.274 4.340 0.000 0.000 0.216 198 L C 2.431 179.242 176.870 -0.097 0.000 1.073 198 L CA 1.767 56.576 54.840 -0.053 0.000 0.762 198 L CB -0.277 41.761 42.059 -0.036 0.000 0.889 198 L HN 0.028 nan 8.230 nan 0.000 0.433 199 K N -0.561 119.797 120.400 -0.070 0.000 2.113 199 K HA -0.174 4.146 4.320 0.000 0.000 0.208 199 K C 1.971 178.487 176.600 -0.141 0.000 1.047 199 K CA 2.088 58.324 56.287 -0.086 0.000 0.928 199 K CB -0.510 31.962 32.500 -0.048 0.000 0.716 199 K HN 0.491 nan 8.250 nan 0.000 0.446 200 M N -0.508 118.999 119.600 -0.155 0.000 2.334 200 M HA 0.021 4.501 4.480 0.000 0.000 0.266 200 M C 1.939 177.907 176.300 -0.554 0.000 1.082 200 M CA 0.988 56.121 55.300 -0.279 0.000 1.141 200 M CB -0.202 32.314 32.600 -0.141 0.000 1.380 200 M HN -0.012 nan 8.290 nan 0.000 0.440 201 R N 0.930 121.094 120.500 -0.560 0.000 2.189 201 R HA -0.067 4.273 4.340 0.000 0.000 0.223 201 R C 1.631 177.529 176.300 -0.670 0.000 1.092 201 R CA 0.856 56.426 56.100 -0.883 0.000 0.989 201 R CB -0.180 29.574 30.300 -0.909 0.000 0.876 201 R HN 0.514 nan 8.270 nan 0.000 0.457 202 E N 0.516 120.475 120.200 -0.402 0.000 2.347 202 E HA -0.083 4.267 4.350 0.000 0.000 0.196 202 E C 0.008 176.480 176.600 -0.213 0.000 1.008 202 E CA 0.523 56.765 56.400 -0.264 0.000 0.852 202 E CB 0.164 29.754 29.700 -0.183 0.000 0.783 202 E HN 0.228 nan 8.360 nan 0.000 0.505 203 R N 1.162 121.512 120.500 -0.249 0.000 2.198 203 R HA 0.131 4.471 4.340 0.000 0.000 0.339 203 R C -1.975 174.220 176.300 -0.175 0.000 1.020 203 R CA -1.631 54.354 56.100 -0.192 0.000 0.864 203 R CB 0.816 30.998 30.300 -0.196 0.000 1.105 203 R HN -0.107 nan 8.270 nan 0.000 0.463 204 P HA -0.220 nan 4.420 nan 0.000 0.220 204 P C 0.923 178.173 177.300 -0.083 0.000 1.148 204 P CA 0.979 64.049 63.100 -0.051 0.000 0.803 204 P CB 0.281 31.962 31.700 -0.032 0.000 0.782 205 E N -0.304 119.836 120.200 -0.099 0.000 2.204 205 E HA -0.124 4.226 4.350 0.000 0.000 0.194 205 E C 1.434 177.955 176.600 -0.132 0.000 0.989 205 E CA 1.124 57.468 56.400 -0.092 0.000 0.824 205 E CB -0.896 28.761 29.700 -0.071 0.000 0.756 205 E HN 0.168 nan 8.360 nan 0.000 0.477 206 L N -0.058 121.025 121.223 -0.234 0.000 2.121 206 L HA 0.076 4.416 4.340 0.000 0.000 0.200 206 L C 2.364 178.867 176.870 -0.612 0.000 1.077 206 L CA 1.100 55.696 54.840 -0.406 0.000 0.766 206 L CB -1.383 40.347 42.059 -0.549 0.000 0.931 206 L HN 0.064 nan 8.230 nan 0.000 0.452 207 F N 0.832 120.300 119.950 -0.804 0.000 2.216 207 F HA -0.186 4.341 4.527 0.000 0.000 0.300 207 F C 2.488 178.144 175.800 -0.240 0.000 1.085 207 F CA 1.431 59.005 58.000 -0.711 0.000 1.326 207 F CB -0.133 38.557 39.000 -0.516 0.000 1.027 207 F HN 0.253 nan 8.300 nan 0.000 0.497 208 E N -0.884 119.196 120.200 -0.200 0.000 2.047 208 E HA -0.168 4.182 4.350 0.000 0.000 0.191 208 E C 2.081 178.633 176.600 -0.080 0.000 0.987 208 E CA 1.716 58.024 56.400 -0.154 0.000 0.799 208 E CB -0.095 29.561 29.700 -0.074 0.000 0.752 208 E HN 0.315 nan 8.360 nan 0.000 0.449 209 T N 0.219 114.766 114.554 -0.011 0.000 2.684 209 T HA -0.191 4.159 4.350 0.000 0.000 0.267 209 T C 1.182 176.039 174.700 0.262 0.000 1.036 209 T CA 1.359 63.527 62.100 0.113 0.000 1.148 209 T CB -0.387 68.569 68.868 0.147 0.000 0.863 209 T HN 0.310 nan 8.240 nan 0.000 0.436 210 W N 1.468 122.730 121.300 -0.064 0.000 2.317 210 W HA -0.026 4.634 4.660 -0.000 0.000 0.318 210 W C 2.198 178.734 176.519 0.028 0.000 1.227 210 W CA 0.297 57.614 57.345 -0.045 0.000 1.269 210 W CB -1.308 27.882 29.460 -0.450 0.000 1.155 210 W HN 0.212 nan 8.180 nan 0.000 0.484 211 L N -0.596 120.644 121.223 0.029 0.000 2.109 211 L HA -0.175 4.165 4.340 0.000 0.000 0.207 211 L C 2.040 178.957 176.870 0.079 0.000 1.086 211 L CA 2.030 56.842 54.840 -0.046 0.000 0.760 211 L CB -1.096 40.782 42.059 -0.302 0.000 0.910 211 L HN -0.028 nan 8.230 nan 0.000 0.437 212 D N -0.223 120.221 120.400 0.073 0.000 2.219 212 D HA -0.178 4.462 4.640 0.000 0.000 0.205 212 D C 2.045 178.456 176.300 0.186 0.000 0.970 212 D CA 0.959 55.016 54.000 0.094 0.000 0.851 212 D CB 0.216 41.032 40.800 0.027 0.000 0.943 212 D HN 0.056 nan 8.370 nan 0.000 0.488 213 M N -0.042 119.707 119.600 0.248 0.000 2.561 213 M HA 0.106 4.586 4.480 0.000 0.000 0.238 213 M C 0.039 176.526 176.300 0.311 0.000 1.131 213 M CA 0.509 55.961 55.300 0.254 0.000 1.046 213 M CB 0.045 32.755 32.600 0.183 0.000 1.532 213 M HN -0.157 nan 8.290 nan 0.000 0.497 214 T N 1.417 116.186 114.554 0.358 0.000 2.772 214 T HA 0.264 4.614 4.350 0.000 0.000 0.288 214 T C -1.842 172.860 174.700 0.004 0.000 0.994 214 T CA -1.181 61.028 62.100 0.182 0.000 0.951 214 T CB 2.011 71.035 68.868 0.259 0.000 0.933 214 T HN -0.044 nan 8.240 nan 0.000 0.447 215 P HA -0.110 nan 4.420 nan 0.000 0.216 215 P C 1.476 178.683 177.300 -0.155 0.000 1.154 215 P CA 1.347 64.101 63.100 -0.576 0.000 0.865 215 P CB 0.048 31.239 31.700 -0.849 0.000 0.789 216 M N -2.548 116.986 119.600 -0.110 0.000 2.557 216 M HA 0.079 4.559 4.480 0.000 0.000 0.259 216 M C 1.096 177.408 176.300 0.021 0.000 1.086 216 M CA 1.071 56.352 55.300 -0.033 0.000 1.096 216 M CB -0.808 31.776 32.600 -0.027 0.000 1.424 216 M HN 0.034 nan 8.290 nan 0.000 0.488 217 G N 3.036 111.866 108.800 0.050 0.000 2.321 217 G HA2 -0.292 3.668 3.960 0.000 0.000 0.287 217 G HA3 -0.292 3.668 3.960 0.000 0.000 0.287 217 G C -0.026 174.904 174.900 0.050 0.000 1.018 217 G CA 0.895 46.033 45.100 0.063 0.000 0.855 217 G HN 0.638 nan 8.290 nan 0.000 0.507 218 R N -2.348 118.195 120.500 0.072 0.000 2.710 218 R HA 0.661 5.001 4.340 0.000 0.000 0.270 218 R C -0.166 176.223 176.300 0.148 0.000 1.021 218 R CA -0.766 55.393 56.100 0.097 0.000 0.889 218 R CB 0.303 30.654 30.300 0.085 0.000 1.243 218 R HN 0.155 nan 8.270 nan 0.000 0.464 219 C N 1.328 120.758 119.300 0.216 0.000 2.656 219 C HA 0.517 4.977 4.460 0.000 0.000 0.391 219 C C 1.359 176.443 174.990 0.156 0.000 1.300 219 C CA 0.566 59.733 59.018 0.249 0.000 2.302 219 C CB 0.673 28.619 27.740 0.344 0.000 2.655 219 C HN 0.840 nan 8.230 nan 0.000 0.656 220 G N 1.286 110.160 108.800 0.123 0.000 2.507 220 G HA2 0.420 4.380 3.960 0.000 0.000 0.271 220 G HA3 0.420 4.380 3.960 0.000 0.000 0.271 220 G C -0.503 174.443 174.900 0.076 0.000 1.189 220 G CA -0.131 45.014 45.100 0.076 0.000 0.859 220 G HN 0.735 nan 8.290 nan 0.000 0.542 221 E N 1.160 121.392 120.200 0.053 0.000 2.313 221 E HA 0.160 4.510 4.350 0.000 0.000 0.272 221 E C -1.401 175.218 176.600 0.032 0.000 1.038 221 E CA -1.805 54.622 56.400 0.044 0.000 0.863 221 E CB 1.835 31.556 29.700 0.035 0.000 1.060 221 E HN 0.087 nan 8.360 nan 0.000 0.402 222 P HA -0.240 nan 4.420 nan 0.000 0.218 222 P C 1.333 178.637 177.300 0.007 0.000 1.154 222 P CA 2.023 65.131 63.100 0.013 0.000 0.872 222 P CB 0.168 31.873 31.700 0.007 0.000 0.790 223 S N -0.886 114.820 115.700 0.010 0.000 2.419 223 S HA -0.183 4.287 4.470 0.000 0.000 0.233 223 S C 1.793 176.401 174.600 0.014 0.000 1.016 223 S CA 1.189 59.395 58.200 0.011 0.000 0.974 223 S CB -1.034 62.173 63.200 0.012 0.000 0.786 223 S HN 0.290 nan 8.310 nan 0.000 0.492 224 E N 0.503 120.711 120.200 0.013 0.000 2.216 224 E HA 0.069 4.419 4.350 0.000 0.000 0.192 224 E C 1.748 178.357 176.600 0.015 0.000 0.988 224 E CA 0.609 57.016 56.400 0.010 0.000 0.834 224 E CB -0.055 29.650 29.700 0.008 0.000 0.772 224 E HN 0.488 nan 8.360 nan 0.000 0.479 225 I N 0.920 121.499 120.570 0.015 0.000 2.277 225 I HA -0.105 4.065 4.170 0.000 0.000 0.243 225 I C 2.517 178.649 176.117 0.026 0.000 1.094 225 I CA 0.826 62.136 61.300 0.016 0.000 1.393 225 I CB -1.275 36.729 38.000 0.006 0.000 1.078 225 I HN 0.003 nan 8.210 nan 0.000 0.417 226 A N 1.294 124.122 122.820 0.013 0.000 1.940 226 A HA -0.157 4.163 4.320 0.000 0.000 0.219 226 A C 2.571 180.209 177.584 0.090 0.000 1.176 226 A CA 2.113 54.159 52.037 0.015 0.000 0.631 226 A CB -0.738 18.252 19.000 -0.017 0.000 0.814 226 A HN 0.429 nan 8.150 nan 0.000 0.446 227 A N -0.246 122.620 122.820 0.076 0.000 1.902 227 A HA 0.159 4.480 4.320 0.000 0.000 0.217 227 A C 2.489 180.160 177.584 0.144 0.000 1.181 227 A CA 2.074 54.166 52.037 0.091 0.000 0.623 227 A CB -0.948 18.069 19.000 0.029 0.000 0.818 227 A HN 1.077 nan 8.150 nan 0.000 0.443 228 A N -0.309 122.587 122.820 0.126 0.000 1.930 228 A HA 0.243 4.563 4.320 0.000 0.000 0.217 228 A C 2.463 180.196 177.584 0.248 0.000 1.175 228 A CA 1.814 53.958 52.037 0.179 0.000 0.627 228 A CB -0.882 18.179 19.000 0.102 0.000 0.815 228 A HN 0.973 nan 8.150 nan 0.000 0.443 229 A N -0.268 122.670 122.820 0.197 0.000 1.877 229 A HA -0.049 4.271 4.320 0.000 0.000 0.216 229 A C 2.083 179.899 177.584 0.385 0.000 1.186 229 A CA 1.731 53.907 52.037 0.232 0.000 0.620 229 A CB -0.708 18.364 19.000 0.119 0.000 0.822 229 A HN 0.582 nan 8.150 nan 0.000 0.443 230 L N -1.095 120.407 121.223 0.466 0.000 2.013 230 L HA -0.188 4.153 4.340 0.000 0.000 0.212 230 L C 2.227 179.252 176.870 0.259 0.000 1.073 230 L CA 2.507 57.581 54.840 0.390 0.000 0.753 230 L CB -1.121 41.141 42.059 0.337 0.000 0.890 230 L HN 0.488 nan 8.230 nan 0.000 0.432 231 F N -0.240 119.831 119.950 0.202 0.000 2.065 231 F HA -0.260 4.267 4.527 0.000 0.000 0.298 231 F C 2.144 178.034 175.800 0.151 0.000 1.112 231 F CA 2.031 60.175 58.000 0.240 0.000 1.212 231 F CB -0.582 38.545 39.000 0.213 0.000 0.975 231 F HN 0.081 nan 8.300 nan 0.000 0.476 232 L N -0.099 121.057 121.223 -0.111 0.000 2.141 232 L HA -0.123 4.217 4.340 0.000 0.000 0.209 232 L C 2.637 179.398 176.870 -0.183 0.000 1.094 232 L CA 1.023 55.712 54.840 -0.251 0.000 0.763 232 L CB -1.063 40.994 42.059 -0.003 0.000 0.908 232 L HN 0.302 nan 8.230 nan 0.000 0.437 233 A N -0.555 122.221 122.820 -0.073 0.000 2.123 233 A HA 0.004 4.324 4.320 0.000 0.000 0.214 233 A C 1.382 178.846 177.584 -0.199 0.000 1.152 233 A CA 0.623 52.595 52.037 -0.107 0.000 0.728 233 A CB -0.263 18.662 19.000 -0.125 0.000 0.814 233 A HN 0.428 nan 8.150 nan 0.000 0.464 234 S N -0.987 114.586 115.700 -0.212 0.000 2.616 234 S HA 0.441 4.911 4.470 0.000 0.000 0.277 234 S C -1.794 172.670 174.600 -0.227 0.000 1.234 234 S CA -1.166 56.916 58.200 -0.196 0.000 1.028 234 S CB 1.139 64.287 63.200 -0.086 0.000 0.988 234 S HN -0.000 nan 8.310 nan 0.000 0.522 235 P HA -0.146 nan 4.420 nan 0.000 0.219 235 P C 1.368 178.535 177.300 -0.221 0.000 1.145 235 P CA 1.836 64.826 63.100 -0.184 0.000 0.813 235 P CB -0.271 31.330 31.700 -0.165 0.000 0.771 236 A N -0.210 122.424 122.820 -0.310 0.000 2.019 236 A HA 0.002 4.322 4.320 0.000 0.000 0.219 236 A C 1.952 179.424 177.584 -0.186 0.000 1.164 236 A CA 1.613 53.469 52.037 -0.301 0.000 0.644 236 A CB -1.104 17.556 19.000 -0.566 0.000 0.805 236 A HN 0.235 nan 8.150 nan 0.000 0.449 237 A N 0.282 122.838 122.820 -0.440 0.000 2.640 237 A HA 0.411 4.731 4.320 0.000 0.000 0.282 237 A C 1.750 179.232 177.584 -0.170 0.000 1.357 237 A CA 0.723 52.491 52.037 -0.450 0.000 0.946 237 A CB -0.802 17.677 19.000 -0.870 0.000 1.065 237 A HN 0.736 nan 8.150 nan 0.000 0.541 238 S N -1.081 114.569 115.700 -0.083 0.000 2.400 238 S HA -0.208 4.262 4.470 0.000 0.000 0.232 238 S C 1.382 176.042 174.600 0.100 0.000 1.025 238 S CA 1.333 59.526 58.200 -0.011 0.000 0.993 238 S CB -0.563 62.627 63.200 -0.017 0.000 0.808 238 S HN 0.599 nan 8.310 nan 0.000 0.478 239 Y N 2.035 122.319 120.300 -0.026 0.000 2.493 239 Y HA 0.473 5.023 4.550 0.000 0.000 0.275 239 Y C -0.158 175.747 175.900 0.009 0.000 1.183 239 Y CA -1.160 56.940 58.100 -0.001 0.000 1.258 239 Y CB 0.167 38.636 38.460 0.016 0.000 1.108 239 Y HN 0.067 nan 8.280 nan 0.000 0.521 240 V N 0.731 120.624 119.914 -0.035 0.000 2.328 240 V HA 0.464 4.584 4.120 0.000 0.000 0.278 240 V C 0.056 176.096 176.094 -0.089 0.000 1.021 240 V CA -0.349 61.912 62.300 -0.065 0.000 0.838 240 V CB 1.214 33.033 31.823 -0.007 0.000 0.999 240 V HN 0.146 nan 8.190 nan 0.000 0.447 241 T N 2.858 117.346 114.554 -0.110 0.000 2.932 241 T HA 0.589 4.939 4.350 0.000 0.000 0.318 241 T C 0.646 175.299 174.700 -0.078 0.000 1.265 241 T CA 0.591 62.643 62.100 -0.079 0.000 1.036 241 T CB 1.477 70.305 68.868 -0.066 0.000 1.209 241 T HN 1.485 nan 8.240 nan 0.000 0.484 242 G N 1.720 110.484 108.800 -0.060 0.000 2.168 242 G HA2 -0.032 3.928 3.960 0.000 0.000 0.257 242 G HA3 -0.032 3.928 3.960 0.000 0.000 0.257 242 G C 0.332 175.192 174.900 -0.066 0.000 0.997 242 G CA 0.434 45.496 45.100 -0.064 0.000 0.708 242 G HN 1.250 nan 8.290 nan 0.000 0.520 243 A N 0.050 122.834 122.820 -0.060 0.000 2.327 243 A HA 0.721 5.041 4.320 0.000 0.000 0.283 243 A C 0.337 177.870 177.584 -0.085 0.000 1.127 243 A CA -0.426 51.578 52.037 -0.055 0.000 0.810 243 A CB 0.516 19.505 19.000 -0.018 0.000 1.066 243 A HN 0.563 nan 8.150 nan 0.000 0.492 244 I N 3.395 123.900 120.570 -0.108 0.000 2.337 244 I HA 0.161 4.331 4.170 0.000 0.000 0.285 244 I C -0.454 175.592 176.117 -0.119 0.000 1.041 244 I CA -0.385 60.799 61.300 -0.193 0.000 1.199 244 I CB 0.604 38.424 38.000 -0.302 0.000 1.370 244 I HN 0.530 nan 8.210 nan 0.000 0.470 245 L N 6.913 128.092 121.223 -0.073 0.000 2.295 245 L HA 0.540 4.880 4.340 0.000 0.000 0.288 245 L C 0.674 177.523 176.870 -0.035 0.000 1.079 245 L CA -0.192 54.636 54.840 -0.021 0.000 0.830 245 L CB 0.798 42.884 42.059 0.045 0.000 1.200 245 L HN 0.636 nan 8.230 nan 0.000 0.438 246 A N 5.172 127.971 122.820 -0.035 0.000 2.522 246 A HA 0.461 4.781 4.320 0.000 0.000 0.256 246 A C -0.153 177.415 177.584 -0.027 0.000 1.086 246 A CA -0.109 51.910 52.037 -0.030 0.000 0.763 246 A CB -0.207 18.778 19.000 -0.024 0.000 1.024 246 A HN 0.651 nan 8.150 nan 0.000 0.502 247 V N 4.140 124.037 119.914 -0.028 0.000 2.383 247 V HA 0.273 4.393 4.120 0.000 0.000 0.261 247 V C -0.573 175.499 176.094 -0.037 0.000 0.987 247 V CA -0.017 62.267 62.300 -0.027 0.000 0.853 247 V CB 0.643 32.459 31.823 -0.012 0.000 1.095 247 V HN 1.026 nan 8.190 nan 0.000 0.461 248 D N 1.066 121.443 120.400 -0.038 0.000 2.563 248 D HA 0.211 4.851 4.640 0.000 0.000 0.256 248 D C 1.321 177.614 176.300 -0.011 0.000 1.400 248 D CA 0.353 54.327 54.000 -0.044 0.000 0.800 248 D CB 0.484 41.253 40.800 -0.051 0.000 1.145 248 D HN 0.639 nan 8.370 nan 0.000 0.501 249 G N 0.165 108.949 108.800 -0.026 0.000 2.166 249 G HA2 -0.058 3.902 3.960 0.000 0.000 0.260 249 G HA3 -0.058 3.902 3.960 0.000 0.000 0.260 249 G C 1.263 176.104 174.900 -0.098 0.000 0.986 249 G CA 0.764 45.843 45.100 -0.035 0.000 0.683 249 G HN 1.505 nan 8.290 nan 0.000 0.527 250 G N -1.966 106.767 108.800 -0.112 0.000 2.176 250 G HA2 -0.268 3.692 3.960 0.000 0.000 0.232 250 G HA3 -0.268 3.692 3.960 0.000 0.000 0.232 250 G C 0.903 175.665 174.900 -0.231 0.000 0.986 250 G CA 1.216 46.181 45.100 -0.225 0.000 0.643 250 G HN 1.392 nan 8.290 nan 0.000 0.522 251 Y N 2.214 122.396 120.300 -0.197 0.000 2.102 251 Y HA -0.232 4.318 4.550 0.000 0.000 0.280 251 Y C 3.133 178.995 175.900 -0.064 0.000 1.178 251 Y CA 3.598 61.628 58.100 -0.117 0.000 1.146 251 Y CB -0.136 38.254 38.460 -0.117 0.000 0.968 251 Y HN 0.500 nan 8.280 nan 0.000 0.504 252 T N -3.328 111.311 114.554 0.142 0.000 3.085 252 T HA -0.065 4.285 4.350 0.000 0.000 0.263 252 T C 1.806 176.514 174.700 0.015 0.000 1.127 252 T CA 0.897 63.060 62.100 0.106 0.000 1.103 252 T CB -0.825 68.098 68.868 0.091 0.000 0.921 252 T HN 0.171 nan 8.240 nan 0.000 0.510 253 V N -0.326 119.542 119.914 -0.076 0.000 2.407 253 V HA -0.016 4.104 4.120 0.000 0.000 0.248 253 V C 1.623 177.714 176.094 -0.004 0.000 1.055 253 V CA 0.696 62.936 62.300 -0.100 0.000 1.049 253 V CB -0.589 31.094 31.823 -0.234 0.000 0.662 253 V HN 0.533 nan 8.190 nan 0.000 0.455 254 W N 0.000 121.249 121.300 -0.084 0.000 2.388 254 W HA 0.000 4.660 4.660 0.000 0.000 0.303 254 W CA 0.000 57.286 57.345 -0.098 0.000 1.226 254 W CB 0.000 29.370 29.460 -0.150 0.000 1.126 254 W HN 0.000 nan 8.180 nan 0.000 0.535