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 19hc_1_A DATA FIRST_RESID 1 DATA SEQUENCE AALEPTDSGA PSAIVMFPVG EKPNPKGAAM KPVVFNHLIH EKKIADCETC DATA SEQUENCE HHTGDPVSCS TCHTVEGKAE GDYITLDRAM HATDIAARAK GNTPTSCVSC DATA SEQUENCE HQSETKERRE CAGCHAITTP KDDEAWCATC HDITPSMTPS EMQKGIAGTL DATA SEQUENCE LPGDNEALAA ETVLAEATVA PVSPMLAPYK VVIDALADKY EPSDFTHRRH DATA SEQUENCE LTSLMESIKD DKLAQAFHDK PEILCATCHH RSPLSLTPPK CGSCHTKEID DATA SEQUENCE AADPGRPNLM AAYHLECMGC HKGMAVARPR DTDCTTCHKA AA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 2 A N 1.238 124.057 122.820 -0.000 0.000 2.531 2 A HA 0.477 4.707 4.320 -0.151 0.000 0.236 2 A C 0.505 178.088 177.584 -0.001 0.000 1.062 2 A CA 0.153 52.190 52.037 0.000 0.000 0.760 2 A CB -0.360 18.641 19.000 0.000 0.000 0.995 2 A HN 0.724 nan 8.150 nan 0.000 0.501 3 L N 1.050 122.272 121.223 -0.001 0.000 2.483 3 L HA 0.063 4.313 4.340 -0.151 0.000 0.275 3 L C 1.207 178.076 176.870 -0.002 0.000 1.220 3 L CA -0.003 54.836 54.840 -0.003 0.000 0.833 3 L CB 0.211 42.269 42.059 -0.001 0.000 1.102 3 L HN 0.900 nan 8.230 nan 0.000 0.490 4 E N 4.007 124.205 120.200 -0.003 0.000 2.414 4 E HA 0.066 4.326 4.350 -0.151 0.000 0.263 4 E C -2.208 174.394 176.600 0.003 0.000 1.000 4 E CA -1.398 55.001 56.400 -0.001 0.000 0.914 4 E CB 0.678 30.376 29.700 -0.003 0.000 0.948 4 E HN 0.225 nan 8.360 nan 0.000 0.444 5 P HA 0.020 nan 4.420 nan 0.000 0.275 5 P C -0.578 176.728 177.300 0.010 0.000 1.228 5 P CA -0.344 62.758 63.100 0.003 0.000 0.786 5 P CB 0.869 32.569 31.700 0.000 0.000 0.927 6 T N -1.419 113.142 114.554 0.012 0.000 2.899 6 T HA 0.147 4.406 4.350 -0.151 0.000 0.295 6 T C 0.799 175.512 174.700 0.021 0.000 1.033 6 T CA -0.408 61.709 62.100 0.029 0.000 1.084 6 T CB 0.363 69.252 68.868 0.035 0.000 0.979 6 T HN 0.201 nan 8.240 nan 0.000 0.532 7 D N 0.931 121.350 120.400 0.032 0.000 2.178 7 D HA -0.083 4.467 4.640 -0.151 0.000 0.202 7 D C 2.392 178.705 176.300 0.022 0.000 0.974 7 D CA 1.584 55.599 54.000 0.024 0.000 0.841 7 D CB -0.410 40.407 40.800 0.028 0.000 0.953 7 D HN 0.740 nan 8.370 nan 0.000 0.478 8 S N -0.756 114.965 115.700 0.035 0.000 2.402 8 S HA 0.042 4.422 4.470 -0.151 0.000 0.229 8 S C 1.953 176.542 174.600 -0.019 0.000 1.021 8 S CA 1.301 59.514 58.200 0.023 0.000 0.974 8 S CB -0.102 63.136 63.200 0.064 0.000 0.800 8 S HN 0.338 nan 8.310 nan 0.000 0.484 9 G N 0.877 109.657 108.800 -0.033 0.000 2.195 9 G HA2 -0.075 3.794 3.960 -0.151 0.000 0.246 9 G HA3 -0.075 3.794 3.960 -0.151 0.000 0.246 9 G C 0.291 175.136 174.900 -0.092 0.000 0.984 9 G CA 0.082 45.152 45.100 -0.050 0.000 0.633 9 G HN 1.274 nan 8.290 nan 0.000 0.525 10 A N 1.164 123.886 122.820 -0.164 0.000 2.386 10 A HA 0.670 4.899 4.320 -0.151 0.000 0.246 10 A C -1.266 176.199 177.584 -0.199 0.000 1.089 10 A CA -0.351 51.509 52.037 -0.295 0.000 0.790 10 A CB 0.124 18.616 19.000 -0.847 0.000 1.042 10 A HN 0.272 nan 8.150 nan 0.000 0.497 11 P HA 0.067 nan 4.420 nan 0.000 0.268 11 P C 0.742 178.032 177.300 -0.017 0.000 1.205 11 P CA 0.100 63.172 63.100 -0.048 0.000 0.771 11 P CB 1.119 32.819 31.700 -0.001 0.000 0.858 12 S N 1.835 117.540 115.700 0.009 0.000 2.356 12 S HA -0.007 4.373 4.470 -0.151 0.000 0.223 12 S C 0.758 175.387 174.600 0.048 0.000 1.032 12 S CA 1.256 59.475 58.200 0.032 0.000 1.005 12 S CB -0.381 62.828 63.200 0.014 0.000 0.867 12 S HN 0.742 nan 8.310 nan 0.000 0.449 13 A N -0.062 122.782 122.820 0.040 0.000 2.449 13 A HA 0.764 4.994 4.320 -0.151 0.000 0.302 13 A C -1.246 176.379 177.584 0.069 0.000 1.048 13 A CA -0.595 51.467 52.037 0.041 0.000 0.708 13 A CB 1.313 20.317 19.000 0.007 0.000 1.274 13 A HN 0.429 nan 8.150 nan 0.000 0.410 14 I N 1.655 122.290 120.570 0.108 0.000 2.656 14 I HA 0.540 4.619 4.170 -0.151 0.000 0.292 14 I C -1.075 175.070 176.117 0.047 0.000 1.144 14 I CA -0.444 60.914 61.300 0.097 0.000 1.038 14 I CB 2.295 40.379 38.000 0.139 0.000 1.244 14 I HN 0.431 nan 8.210 nan 0.000 0.420 15 V N 7.803 127.710 119.914 -0.012 0.000 2.488 15 V HA 0.359 4.388 4.120 -0.151 0.000 0.277 15 V C 0.262 176.204 176.094 -0.254 0.000 1.046 15 V CA -0.185 61.997 62.300 -0.197 0.000 0.986 15 V CB 0.946 32.583 31.823 -0.310 0.000 0.989 15 V HN 0.646 nan 8.190 nan 0.000 0.475 16 M N 5.658 125.072 119.600 -0.311 0.000 2.149 16 M HA 0.547 4.937 4.480 -0.151 0.000 0.342 16 M C -1.071 175.054 176.300 -0.292 0.000 1.068 16 M CA 0.063 55.252 55.300 -0.187 0.000 0.991 16 M CB 1.205 33.720 32.600 -0.142 0.000 1.596 16 M HN 0.451 nan 8.290 nan 0.000 0.439 17 F N 3.012 122.971 119.950 0.016 0.000 2.557 17 F HA 0.550 4.991 4.527 -0.144 0.000 0.336 17 F C -1.705 174.115 175.800 0.035 0.000 1.058 17 F CA -1.990 56.028 58.000 0.031 0.000 0.988 17 F CB 0.929 39.945 39.000 0.026 0.000 1.275 17 F HN 0.379 nan 8.300 nan 0.000 0.488 18 P HA 0.117 nan 4.420 nan 0.000 0.238 18 P C -0.699 176.681 177.300 0.134 0.000 1.794 18 P CA 0.176 63.375 63.100 0.164 0.000 1.088 18 P CB 0.180 31.968 31.700 0.147 0.000 1.923 19 V N 2.867 122.853 119.914 0.121 0.000 2.521 19 V HA 0.518 4.548 4.120 -0.151 0.000 0.286 19 V C 1.188 177.317 176.094 0.059 0.000 1.034 19 V CA 0.868 63.216 62.300 0.080 0.000 1.045 19 V CB 0.535 32.403 31.823 0.075 0.000 0.974 19 V HN 0.740 nan 8.190 nan 0.000 0.480 20 G N 3.772 112.597 108.800 0.042 0.000 2.606 20 G HA2 0.490 4.360 3.960 -0.151 0.000 0.300 20 G HA3 0.490 4.360 3.960 -0.151 0.000 0.300 20 G C -0.170 174.745 174.900 0.024 0.000 1.360 20 G CA -0.324 44.799 45.100 0.037 0.000 0.783 20 G HN 0.420 nan 8.290 nan 0.000 0.484 21 E N -0.260 119.955 120.200 0.025 0.000 2.431 21 E HA 0.057 4.317 4.350 -0.151 0.000 0.200 21 E C 0.189 176.801 176.600 0.019 0.000 0.995 21 E CA 0.144 56.555 56.400 0.018 0.000 0.915 21 E CB 0.511 30.221 29.700 0.017 0.000 0.930 21 E HN 0.386 nan 8.360 nan 0.000 0.496 22 K N 2.940 123.356 120.400 0.026 0.000 2.451 22 K HA 0.142 4.371 4.320 -0.151 0.000 0.280 22 K C -2.311 174.300 176.600 0.019 0.000 1.020 22 K CA -1.120 55.181 56.287 0.024 0.000 1.008 22 K CB -0.383 32.134 32.500 0.029 0.000 0.917 22 K HN -0.123 nan 8.250 nan 0.000 0.478 23 P HA -0.018 nan 4.420 nan 0.000 0.266 23 P C -0.301 177.008 177.300 0.014 0.000 1.195 23 P CA 0.125 63.232 63.100 0.011 0.000 0.768 23 P CB 0.344 32.049 31.700 0.008 0.000 0.838 24 N N 2.880 121.588 118.700 0.013 0.000 2.687 24 N HA 0.143 4.792 4.740 -0.151 0.000 0.275 24 N C -1.911 173.608 175.510 0.015 0.000 1.789 24 N CA -1.792 51.269 53.050 0.018 0.000 0.806 24 N CB 0.361 38.864 38.487 0.027 0.000 1.256 24 N HN 0.123 nan 8.380 nan 0.000 0.500 25 P HA -0.085 nan 4.420 nan 0.000 0.220 25 P C 0.435 177.742 177.300 0.012 0.000 1.148 25 P CA 0.999 64.104 63.100 0.008 0.000 0.803 25 P CB 0.488 32.191 31.700 0.006 0.000 0.782 26 K N -0.760 119.650 120.400 0.016 0.000 2.404 26 K HA 0.198 4.428 4.320 -0.151 0.000 0.194 26 K C 0.967 177.582 176.600 0.025 0.000 1.023 26 K CA 0.508 56.806 56.287 0.018 0.000 1.094 26 K CB -0.250 32.260 32.500 0.016 0.000 0.841 26 K HN 0.127 nan 8.250 nan 0.000 0.523 27 G N 2.245 111.062 108.800 0.029 0.000 2.338 27 G HA2 -0.313 3.557 3.960 -0.151 0.000 0.296 27 G HA3 -0.313 3.557 3.960 -0.151 0.000 0.296 27 G C 0.132 175.058 174.900 0.042 0.000 1.040 27 G CA 0.272 45.398 45.100 0.042 0.000 1.004 27 G HN 0.419 nan 8.290 nan 0.000 0.509 28 A N -0.219 122.622 122.820 0.035 0.000 2.473 28 A HA 0.842 5.072 4.320 -0.151 0.000 0.282 28 A C 0.889 178.494 177.584 0.035 0.000 1.163 28 A CA 1.264 53.319 52.037 0.030 0.000 0.827 28 A CB -0.007 19.007 19.000 0.024 0.000 1.098 28 A HN 2.395 nan 8.150 nan 0.000 0.515 29 A N 3.523 126.363 122.820 0.033 0.000 2.549 29 A HA 0.596 4.825 4.320 -0.151 0.000 0.291 29 A C -0.385 177.208 177.584 0.015 0.000 1.034 29 A CA -0.796 51.264 52.037 0.038 0.000 0.655 29 A CB 0.396 19.441 19.000 0.074 0.000 1.299 29 A HN 0.625 nan 8.150 nan 0.000 0.427 30 M N 0.966 120.557 119.600 -0.016 0.000 2.207 30 M HA 0.228 4.618 4.480 -0.151 0.000 0.311 30 M C 0.535 176.861 176.300 0.044 0.000 1.127 30 M CA 0.282 55.532 55.300 -0.083 0.000 1.181 30 M CB -0.241 32.128 32.600 -0.384 0.000 1.409 30 M HN 0.703 nan 8.290 nan 0.000 0.461 31 K N 1.258 121.697 120.400 0.065 0.000 2.485 31 K HA 0.090 4.319 4.320 -0.151 0.000 0.277 31 K C -2.231 174.474 176.600 0.175 0.000 0.990 31 K CA -1.013 55.338 56.287 0.107 0.000 0.994 31 K CB -0.391 32.166 32.500 0.096 0.000 0.906 31 K HN 0.298 nan 8.250 nan 0.000 0.488 32 P HA -0.047 nan 4.420 nan 0.000 0.269 32 P C -0.799 176.424 177.300 -0.129 0.000 1.217 32 P CA -0.185 62.850 63.100 -0.109 0.000 0.783 32 P CB 0.506 31.960 31.700 -0.410 0.000 0.898 33 V N 2.680 122.464 119.914 -0.217 0.000 2.370 33 V HA 0.159 4.189 4.120 -0.151 0.000 0.283 33 V C 0.098 176.094 176.094 -0.163 0.000 1.023 33 V CA -0.577 61.587 62.300 -0.227 0.000 0.857 33 V CB 1.715 33.358 31.823 -0.300 0.000 0.985 33 V HN 0.192 nan 8.190 nan 0.000 0.443 34 V N 6.299 126.150 119.914 -0.105 0.000 2.385 34 V HA 0.307 4.337 4.120 -0.151 0.000 0.269 34 V C -0.290 175.833 176.094 0.048 0.000 1.043 34 V CA -0.290 61.986 62.300 -0.041 0.000 0.906 34 V CB 0.868 32.662 31.823 -0.048 0.000 0.995 34 V HN 0.681 nan 8.190 nan 0.000 0.467 35 F N 5.475 125.375 119.950 -0.083 0.000 2.410 35 F HA 0.475 4.924 4.527 -0.129 0.000 0.349 35 F C 0.447 176.257 175.800 0.017 0.000 1.117 35 F CA -0.714 57.249 58.000 -0.061 0.000 1.104 35 F CB 1.061 39.998 39.000 -0.106 0.000 1.122 35 F HN 0.458 nan 8.300 nan 0.000 0.483 36 N N 5.240 123.636 118.700 -0.507 0.000 2.602 36 N HA 0.003 4.653 4.740 -0.151 0.000 0.238 36 N C 1.067 176.248 175.510 -0.550 0.000 1.084 36 N CA 0.241 53.085 53.050 -0.342 0.000 0.952 36 N CB -0.249 38.136 38.487 -0.171 0.000 1.244 36 N HN 0.792 nan 8.380 nan 0.000 0.512 37 H N 2.943 121.725 119.070 -0.481 0.000 2.389 37 H HA -0.102 4.367 4.556 -0.143 0.000 0.299 37 H C 1.591 176.866 175.328 -0.089 0.000 1.081 37 H CA 1.022 56.908 56.048 -0.271 0.000 1.345 37 H CB 0.454 30.262 29.762 0.078 0.000 1.393 37 H HN 0.490 nan 8.280 nan 0.000 0.520 38 L N 0.940 122.213 121.223 0.083 0.000 1.990 38 L HA -0.201 4.049 4.340 -0.151 0.000 0.213 38 L C 2.553 179.416 176.870 -0.011 0.000 1.072 38 L CA 1.647 56.520 54.840 0.055 0.000 0.755 38 L CB -0.813 41.255 42.059 0.015 0.000 0.889 38 L HN 0.238 nan 8.230 nan 0.000 0.432 39 I N -1.400 119.122 120.570 -0.080 0.000 2.226 39 I HA -0.340 3.739 4.170 -0.151 0.000 0.245 39 I C 2.349 178.358 176.117 -0.180 0.000 1.100 39 I CA 1.473 62.687 61.300 -0.143 0.000 1.374 39 I CB -0.366 37.509 38.000 -0.208 0.000 1.057 39 I HN 0.408 nan 8.210 nan 0.000 0.413 40 H N 0.428 119.361 119.070 -0.229 0.000 2.357 40 H HA -0.169 4.342 4.556 -0.075 0.000 0.301 40 H C 2.092 177.355 175.328 -0.108 0.000 1.082 40 H CA 1.634 57.577 56.048 -0.175 0.000 1.342 40 H CB -0.098 29.526 29.762 -0.230 0.000 1.389 40 H HN 0.467 nan 8.280 nan 0.000 0.511 41 E N 1.108 121.313 120.200 0.009 0.000 2.347 41 E HA -0.128 4.132 4.350 -0.151 0.000 0.196 41 E C 1.444 178.071 176.600 0.046 0.000 1.008 41 E CA 0.823 57.256 56.400 0.056 0.000 0.852 41 E CB -0.017 29.777 29.700 0.158 0.000 0.783 41 E HN 0.351 nan 8.360 nan 0.000 0.505 42 K N 0.378 120.787 120.400 0.016 0.000 2.217 42 K HA -0.050 4.180 4.320 -0.151 0.000 0.202 42 K C 1.929 178.524 176.600 -0.008 0.000 1.051 42 K CA 1.094 57.383 56.287 0.003 0.000 0.952 42 K CB 0.134 32.626 32.500 -0.013 0.000 0.736 42 K HN -0.085 nan 8.250 nan 0.000 0.453 43 K N 0.283 120.670 120.400 -0.023 0.000 2.244 43 K HA 0.107 4.337 4.320 -0.151 0.000 0.200 43 K C -0.021 176.581 176.600 0.003 0.000 1.052 43 K CA 0.484 56.755 56.287 -0.026 0.000 0.980 43 K CB 0.697 33.156 32.500 -0.069 0.000 0.838 43 K HN -0.119 nan 8.250 nan 0.000 0.481 44 I N 1.826 122.411 120.570 0.025 0.000 2.306 44 I HA 0.253 4.333 4.170 -0.151 0.000 0.288 44 I C 0.706 176.853 176.117 0.049 0.000 1.036 44 I CA -0.315 61.011 61.300 0.044 0.000 1.221 44 I CB 0.526 38.569 38.000 0.072 0.000 1.385 44 I HN 0.084 nan 8.210 nan 0.000 0.472 45 A N 4.689 127.534 122.820 0.041 0.000 2.014 45 A HA -0.083 4.146 4.320 -0.151 0.000 0.218 45 A C 0.857 178.474 177.584 0.054 0.000 1.163 45 A CA 0.853 52.916 52.037 0.043 0.000 0.652 45 A CB -0.153 18.866 19.000 0.031 0.000 0.808 45 A HN 0.676 nan 8.150 nan 0.000 0.449 46 D N -1.142 119.292 120.400 0.057 0.000 2.280 46 D HA 0.295 4.845 4.640 -0.151 0.000 0.236 46 D C 0.837 177.191 176.300 0.090 0.000 1.082 46 D CA -0.549 53.490 54.000 0.064 0.000 0.834 46 D CB 0.975 41.806 40.800 0.052 0.000 1.100 46 D HN 0.160 nan 8.370 nan 0.000 0.486 47 C N 2.918 122.285 119.300 0.111 0.000 2.422 47 C HA -0.070 4.299 4.460 -0.151 0.000 0.279 47 C C 2.130 177.238 174.990 0.197 0.000 1.305 47 C CA 0.336 59.463 59.018 0.182 0.000 1.757 47 C CB -0.566 27.273 27.740 0.165 0.000 1.962 47 C HN 0.703 nan 8.230 nan 0.000 0.499 48 E N 0.213 120.491 120.200 0.129 0.000 2.482 48 E HA -0.090 4.170 4.350 -0.151 0.000 0.196 48 E C 1.893 178.554 176.600 0.102 0.000 1.047 48 E CA 0.563 57.036 56.400 0.122 0.000 0.869 48 E CB -0.053 29.699 29.700 0.086 0.000 0.836 48 E HN 0.611 nan 8.360 nan 0.000 0.520 49 T N -0.047 114.554 114.554 0.078 0.000 2.720 49 T HA -0.189 4.071 4.350 -0.151 0.000 0.268 49 T C 1.880 176.600 174.700 0.033 0.000 1.037 49 T CA 1.086 63.217 62.100 0.052 0.000 1.144 49 T CB -0.129 68.762 68.868 0.039 0.000 0.864 49 T HN 0.329 nan 8.240 nan 0.000 0.444 50 C N -0.164 119.133 119.300 -0.004 0.000 2.568 50 C HA 0.118 4.487 4.460 -0.151 0.000 0.284 50 C C 1.367 176.279 174.990 -0.130 0.000 1.338 50 C CA -0.471 58.475 59.018 -0.121 0.000 1.724 50 C CB -0.690 26.881 27.740 -0.282 0.000 2.131 50 C HN 0.538 nan 8.230 nan 0.000 0.513 51 H N 2.082 121.171 119.070 0.033 0.000 2.998 51 H HA 0.049 4.515 4.556 -0.150 0.000 0.241 51 H C 1.191 176.488 175.328 -0.050 0.000 1.852 51 H CA 0.424 56.459 56.048 -0.022 0.000 1.419 51 H CB -0.497 29.259 29.762 -0.010 0.000 1.793 51 H HN 0.773 nan 8.280 nan 0.000 0.553 52 H N -0.151 118.957 119.070 0.064 0.000 2.491 52 H HA -0.113 4.352 4.556 -0.152 0.000 0.290 52 H C 1.784 177.142 175.328 0.050 0.000 1.050 52 H CA 1.399 57.474 56.048 0.045 0.000 1.309 52 H CB 0.007 29.782 29.762 0.022 0.000 1.392 52 H HN 0.348 nan 8.280 nan 0.000 0.554 53 T N -4.092 110.240 114.554 -0.370 0.000 3.113 53 T HA 0.279 4.538 4.350 -0.151 0.000 0.256 53 T C 1.936 176.597 174.700 -0.065 0.000 1.131 53 T CA 0.459 62.450 62.100 -0.182 0.000 1.074 53 T CB -0.227 68.491 68.868 -0.249 0.000 0.944 53 T HN 0.773 nan 8.240 nan 0.000 0.516 54 G N 1.306 110.090 108.800 -0.028 0.000 2.234 54 G HA2 -0.195 3.675 3.960 -0.151 0.000 0.235 54 G HA3 -0.195 3.675 3.960 -0.151 0.000 0.235 54 G C -0.291 174.589 174.900 -0.032 0.000 0.997 54 G CA -0.028 45.068 45.100 -0.007 0.000 0.623 54 G HN 0.604 nan 8.290 nan 0.000 0.514 55 D N 2.713 123.080 120.400 -0.055 0.000 2.317 55 D HA 0.396 4.946 4.640 -0.151 0.000 0.252 55 D C -2.098 174.123 176.300 -0.131 0.000 1.174 55 D CA -0.867 53.087 54.000 -0.078 0.000 0.866 55 D CB 1.716 42.471 40.800 -0.076 0.000 1.127 55 D HN 0.209 nan 8.370 nan 0.000 0.467 56 P HA 0.028 nan 4.420 nan 0.000 0.225 56 P C -0.334 176.829 177.300 -0.229 0.000 1.813 56 P CA -0.155 62.725 63.100 -0.367 0.000 1.013 56 P CB 0.050 31.596 31.700 -0.257 0.000 1.961 57 V N -2.227 117.613 119.914 -0.123 0.000 3.102 57 V HA 0.575 4.604 4.120 -0.151 0.000 0.312 57 V C 0.180 176.306 176.094 0.055 0.000 1.135 57 V CA -1.198 61.082 62.300 -0.033 0.000 1.022 57 V CB 1.547 33.348 31.823 -0.036 0.000 1.056 57 V HN 0.025 nan 8.190 nan 0.000 0.436 58 S N 0.508 116.232 115.700 0.040 0.000 2.537 58 S HA 0.073 4.453 4.470 -0.151 0.000 0.286 58 S C 1.305 175.927 174.600 0.038 0.000 1.299 58 S CA 0.013 58.243 58.200 0.050 0.000 1.067 58 S CB 0.563 63.785 63.200 0.037 0.000 0.864 58 S HN 0.953 nan 8.310 nan 0.000 0.494 59 C N 2.416 121.737 119.300 0.035 0.000 2.403 59 C HA -0.128 4.242 4.460 -0.151 0.000 0.277 59 C C 2.818 177.852 174.990 0.074 0.000 1.248 59 C CA 1.069 60.128 59.018 0.069 0.000 1.762 59 C CB -1.868 25.898 27.740 0.042 0.000 2.014 59 C HN 1.011 nan 8.230 nan 0.000 0.486 60 S N 1.352 117.079 115.700 0.045 0.000 2.555 60 S HA -0.129 4.251 4.470 -0.151 0.000 0.230 60 S C 1.528 176.131 174.600 0.005 0.000 0.978 60 S CA 1.494 59.721 58.200 0.046 0.000 0.934 60 S CB -1.107 62.123 63.200 0.051 0.000 0.766 60 S HN 0.815 nan 8.310 nan 0.000 0.533 61 T N -1.481 113.064 114.554 -0.016 0.000 2.881 61 T HA -0.067 4.192 4.350 -0.151 0.000 0.270 61 T C 1.671 176.314 174.700 -0.095 0.000 1.068 61 T CA 1.309 63.382 62.100 -0.046 0.000 1.131 61 T CB -0.914 67.927 68.868 -0.046 0.000 0.871 61 T HN 0.582 nan 8.240 nan 0.000 0.479 62 C N -0.375 118.834 119.300 -0.153 0.000 2.937 62 C HA 0.302 4.672 4.460 -0.151 0.000 0.426 62 C C 0.715 175.506 174.990 -0.330 0.000 1.321 62 C CA -0.669 58.175 59.018 -0.291 0.000 2.082 62 C CB -0.343 27.136 27.740 -0.436 0.000 2.834 62 C HN 0.558 nan 8.230 nan 0.000 0.593 63 H N 2.494 121.544 119.070 -0.034 0.000 2.680 63 H HA 0.289 4.755 4.556 -0.150 0.000 0.260 63 H C 0.286 175.607 175.328 -0.011 0.000 1.328 63 H CA 0.246 56.281 56.048 -0.022 0.000 1.269 63 H CB 0.246 30.000 29.762 -0.013 0.000 1.446 63 H HN 0.469 nan 8.280 nan 0.000 0.527 64 T N -2.233 112.366 114.554 0.075 0.000 2.862 64 T HA 0.175 4.435 4.350 -0.151 0.000 0.276 64 T C 1.829 176.577 174.700 0.080 0.000 0.974 64 T CA -0.777 61.360 62.100 0.061 0.000 0.966 64 T CB 1.287 70.174 68.868 0.030 0.000 1.072 64 T HN 0.106 nan 8.240 nan 0.000 0.538 65 V N 1.787 121.746 119.914 0.075 0.000 2.324 65 V HA -0.165 3.865 4.120 -0.151 0.000 0.250 65 V C 2.841 178.985 176.094 0.083 0.000 1.060 65 V CA 2.321 64.669 62.300 0.080 0.000 1.042 65 V CB -0.930 30.937 31.823 0.073 0.000 0.650 65 V HN 1.045 nan 8.190 nan 0.000 0.450 66 E N 0.621 120.869 120.200 0.080 0.000 2.400 66 E HA 0.250 4.510 4.350 -0.151 0.000 0.195 66 E C 1.043 177.722 176.600 0.131 0.000 1.012 66 E CA 0.930 57.386 56.400 0.093 0.000 0.875 66 E CB 0.412 30.162 29.700 0.083 0.000 0.859 66 E HN 0.662 nan 8.360 nan 0.000 0.498 67 G N 1.821 110.688 108.800 0.112 0.000 2.788 67 G HA2 -0.103 3.767 3.960 -0.151 0.000 0.686 67 G HA3 -0.103 3.767 3.960 -0.151 0.000 0.686 67 G C -0.907 174.006 174.900 0.022 0.000 1.147 67 G CA -0.259 44.912 45.100 0.120 0.000 0.755 67 G HN 0.461 nan 8.290 nan 0.000 0.634 68 K N 0.518 120.715 120.400 -0.338 0.000 2.556 68 K HA 0.826 5.056 4.320 -0.151 0.000 0.274 68 K C 0.959 176.901 176.600 -1.097 0.000 0.966 68 K CA -0.212 55.724 56.287 -0.586 0.000 0.865 68 K CB 1.446 33.803 32.500 -0.239 0.000 1.444 68 K HN 1.559 nan 8.250 nan 0.000 0.433 69 A N 1.113 123.359 122.820 -0.957 0.000 2.070 69 A HA -0.115 4.115 4.320 -0.151 0.000 0.220 69 A C 1.495 178.865 177.584 -0.357 0.000 1.159 69 A CA 1.636 53.257 52.037 -0.694 0.000 0.656 69 A CB -0.680 18.248 19.000 -0.121 0.000 0.800 69 A HN 0.855 nan 8.150 nan 0.000 0.453 70 E N -0.435 119.590 120.200 -0.291 0.000 2.204 70 E HA -0.031 4.229 4.350 -0.151 0.000 0.195 70 E C 1.628 178.086 176.600 -0.237 0.000 0.990 70 E CA 1.037 57.315 56.400 -0.204 0.000 0.821 70 E CB -0.238 29.358 29.700 -0.174 0.000 0.750 70 E HN 0.528 nan 8.360 nan 0.000 0.477 71 G N -0.245 108.365 108.800 -0.316 0.000 3.605 71 G HA2 0.037 3.907 3.960 -0.151 0.000 0.277 71 G HA3 0.037 3.907 3.960 -0.151 0.000 0.277 71 G C -0.604 174.229 174.900 -0.112 0.000 1.093 71 G CA -0.299 44.600 45.100 -0.335 0.000 0.821 71 G HN -0.001 nan 8.290 nan 0.000 0.532 72 D N -0.873 119.456 120.400 -0.117 0.000 2.792 72 D HA -0.248 4.302 4.640 -0.151 0.000 0.231 72 D C 0.375 176.771 176.300 0.159 0.000 1.160 72 D CA 0.917 54.939 54.000 0.037 0.000 0.697 72 D CB -1.738 39.118 40.800 0.093 0.000 1.070 72 D HN 0.566 nan 8.370 nan 0.000 0.426 73 Y N -3.793 116.535 120.300 0.047 0.000 4.604 73 Y HA -0.315 4.145 4.550 -0.150 0.000 0.230 73 Y C 0.954 176.907 175.900 0.089 0.000 1.066 73 Y CA 0.545 58.679 58.100 0.057 0.000 1.990 73 Y CB -2.023 36.461 38.460 0.039 0.000 1.619 73 Y HN 0.331 nan 8.280 nan 0.000 0.649 74 I N 1.684 122.378 120.570 0.206 0.000 2.471 74 I HA 0.118 4.197 4.170 -0.151 0.000 0.286 74 I C 1.177 177.436 176.117 0.236 0.000 1.079 74 I CA 0.285 61.711 61.300 0.209 0.000 1.398 74 I CB 0.695 38.831 38.000 0.226 0.000 1.403 74 I HN 0.206 nan 8.210 nan 0.000 0.530 75 T N 3.017 117.655 114.554 0.141 0.000 2.816 75 T HA 0.152 4.412 4.350 -0.151 0.000 0.282 75 T C 1.011 175.757 174.700 0.077 0.000 0.993 75 T CA -0.763 61.412 62.100 0.125 0.000 0.994 75 T CB 1.179 70.109 68.868 0.104 0.000 1.025 75 T HN 0.465 nan 8.240 nan 0.000 0.529 76 L N 0.878 122.155 121.223 0.089 0.000 2.013 76 L HA -0.060 4.190 4.340 -0.151 0.000 0.212 76 L C 2.285 179.166 176.870 0.018 0.000 1.073 76 L CA 2.474 57.341 54.840 0.045 0.000 0.753 76 L CB -1.266 40.836 42.059 0.071 0.000 0.890 76 L HN 0.990 nan 8.230 nan 0.000 0.432 77 D N -0.813 119.652 120.400 0.108 0.000 2.106 77 D HA -0.300 4.249 4.640 -0.151 0.000 0.191 77 D C 2.313 178.747 176.300 0.223 0.000 0.997 77 D CA 1.687 55.835 54.000 0.248 0.000 0.834 77 D CB -0.129 40.788 40.800 0.195 0.000 0.956 77 D HN 0.227 nan 8.370 nan 0.000 0.448 78 R N 0.225 120.774 120.500 0.082 0.000 2.075 78 R HA 0.099 4.349 4.340 -0.151 0.000 0.232 78 R C 2.111 178.357 176.300 -0.091 0.000 1.126 78 R CA 1.819 57.934 56.100 0.025 0.000 0.963 78 R CB -0.940 29.363 30.300 0.005 0.000 0.858 78 R HN 0.191 nan 8.270 nan 0.000 0.435 79 A N -0.034 122.654 122.820 -0.220 0.000 1.969 79 A HA -0.083 4.147 4.320 -0.151 0.000 0.218 79 A C 1.931 179.334 177.584 -0.302 0.000 1.169 79 A CA 1.533 53.338 52.037 -0.386 0.000 0.635 79 A CB -0.291 18.286 19.000 -0.705 0.000 0.810 79 A HN 0.295 nan 8.150 nan 0.000 0.445 80 M N -1.418 117.984 119.600 -0.331 0.000 2.435 80 M HA 0.067 4.457 4.480 -0.151 0.000 0.265 80 M C 1.086 177.109 176.300 -0.462 0.000 1.104 80 M CA 1.238 56.251 55.300 -0.479 0.000 1.140 80 M CB -1.012 31.177 32.600 -0.686 0.000 1.372 80 M HN 0.642 nan 8.290 nan 0.000 0.456 81 H N -0.932 118.119 119.070 -0.033 0.000 2.986 81 H HA 0.490 4.955 4.556 -0.152 0.000 0.267 81 H C 0.667 176.012 175.328 0.029 0.000 1.072 81 H CA -0.097 55.971 56.048 0.034 0.000 1.202 81 H CB 0.303 30.124 29.762 0.100 0.000 1.535 81 H HN 0.241 nan 8.280 nan 0.000 0.522 82 A N 1.451 124.312 122.820 0.068 0.000 2.567 82 A HA 0.081 4.310 4.320 -0.151 0.000 0.240 82 A C 1.507 179.109 177.584 0.031 0.000 1.053 82 A CA 0.840 52.898 52.037 0.036 0.000 0.755 82 A CB -0.016 18.970 19.000 -0.024 0.000 0.978 82 A HN 0.564 nan 8.150 nan 0.000 0.507 83 T N -1.109 113.466 114.554 0.036 0.000 3.015 83 T HA 0.104 4.364 4.350 -0.151 0.000 0.250 83 T C 0.095 174.798 174.700 0.004 0.000 1.057 83 T CA 0.582 62.697 62.100 0.026 0.000 1.066 83 T CB -0.016 68.869 68.868 0.029 0.000 0.959 83 T HN 0.695 nan 8.240 nan 0.000 0.488 84 D N 1.748 122.148 120.400 -0.000 0.000 2.483 84 D HA 0.312 4.862 4.640 -0.151 0.000 0.281 84 D C -0.565 175.726 176.300 -0.015 0.000 1.174 84 D CA -0.649 53.346 54.000 -0.007 0.000 0.938 84 D CB -0.106 40.692 40.800 -0.004 0.000 1.002 84 D HN 0.412 nan 8.370 nan 0.000 0.501 85 I N 1.115 121.671 120.570 -0.023 0.000 2.304 85 I HA 0.369 4.448 4.170 -0.151 0.000 0.291 85 I C 0.801 176.899 176.117 -0.030 0.000 1.018 85 I CA -0.901 60.378 61.300 -0.036 0.000 1.260 85 I CB 1.477 39.444 38.000 -0.056 0.000 1.390 85 I HN 0.267 nan 8.210 nan 0.000 0.475 86 A N 5.492 128.296 122.820 -0.027 0.000 2.477 86 A HA 0.570 4.800 4.320 -0.151 0.000 0.246 86 A C 0.581 178.151 177.584 -0.024 0.000 1.078 86 A CA -0.395 51.630 52.037 -0.020 0.000 0.770 86 A CB 0.255 19.246 19.000 -0.014 0.000 1.011 86 A HN 0.847 nan 8.150 nan 0.000 0.494 87 A N 3.042 125.851 122.820 -0.017 0.000 2.491 87 A HA 0.441 4.670 4.320 -0.151 0.000 0.261 87 A C 0.499 178.076 177.584 -0.012 0.000 1.101 87 A CA -0.233 51.795 52.037 -0.015 0.000 0.772 87 A CB -0.147 18.847 19.000 -0.009 0.000 1.043 87 A HN 0.733 nan 8.150 nan 0.000 0.501 88 R N 2.393 122.885 120.500 -0.013 0.000 2.347 88 R HA 0.383 4.633 4.340 -0.151 0.000 0.304 88 R C 1.387 177.688 176.300 0.001 0.000 1.072 88 R CA 0.475 56.572 56.100 -0.006 0.000 0.980 88 R CB 0.512 30.809 30.300 -0.006 0.000 0.986 88 R HN 0.812 nan 8.270 nan 0.000 0.448 89 A N 3.974 126.796 122.820 0.003 0.000 1.940 89 A HA -0.137 4.092 4.320 -0.151 0.000 0.219 89 A C 0.123 177.712 177.584 0.008 0.000 1.176 89 A CA 1.435 53.476 52.037 0.005 0.000 0.631 89 A CB -0.081 18.922 19.000 0.006 0.000 0.814 89 A HN 0.523 nan 8.150 nan 0.000 0.446 90 K N -1.518 118.889 120.400 0.011 0.000 2.345 90 K HA 0.508 4.738 4.320 -0.151 0.000 0.255 90 K C 0.325 176.937 176.600 0.019 0.000 0.934 90 K CA -0.011 56.285 56.287 0.014 0.000 0.801 90 K CB 1.790 34.299 32.500 0.015 0.000 1.137 90 K HN 0.604 nan 8.250 nan 0.000 0.424 91 G N 2.569 111.383 108.800 0.022 0.000 2.553 91 G HA2 -0.255 3.614 3.960 -0.151 0.000 0.242 91 G HA3 -0.255 3.614 3.960 -0.151 0.000 0.242 91 G C -0.822 174.097 174.900 0.033 0.000 1.277 91 G CA -0.768 44.351 45.100 0.031 0.000 0.910 91 G HN 0.591 nan 8.290 nan 0.000 0.576 92 N N 0.728 119.459 118.700 0.051 0.000 2.529 92 N HA 0.504 5.153 4.740 -0.151 0.000 0.278 92 N C 0.024 175.542 175.510 0.013 0.000 1.146 92 N CA 0.287 53.368 53.050 0.052 0.000 0.980 92 N CB 1.130 39.681 38.487 0.107 0.000 1.124 92 N HN 0.620 nan 8.380 nan 0.000 0.458 93 T N 3.392 117.940 114.554 -0.010 0.000 2.733 93 T HA 0.347 4.607 4.350 -0.151 0.000 0.294 93 T C -2.105 172.537 174.700 -0.095 0.000 0.956 93 T CA -1.009 61.058 62.100 -0.055 0.000 0.987 93 T CB 0.927 69.773 68.868 -0.036 0.000 0.920 93 T HN 0.269 nan 8.240 nan 0.000 0.470 94 P HA 0.222 nan 4.420 nan 0.000 0.270 94 P C -0.102 177.105 177.300 -0.156 0.000 1.223 94 P CA -0.357 62.564 63.100 -0.299 0.000 0.785 94 P CB 0.415 31.758 31.700 -0.594 0.000 0.923 95 T N -2.505 111.978 114.554 -0.119 0.000 2.908 95 T HA 0.674 4.934 4.350 -0.151 0.000 0.290 95 T C -0.125 174.492 174.700 -0.140 0.000 1.034 95 T CA -0.739 61.298 62.100 -0.106 0.000 1.010 95 T CB 1.225 70.046 68.868 -0.079 0.000 1.068 95 T HN 0.392 nan 8.240 nan 0.000 0.481 96 S N 0.063 115.676 115.700 -0.145 0.000 2.747 96 S HA 0.392 4.772 4.470 -0.151 0.000 0.300 96 S C 1.439 175.901 174.600 -0.231 0.000 1.121 96 S CA -0.688 57.400 58.200 -0.187 0.000 0.995 96 S CB 0.593 63.703 63.200 -0.150 0.000 1.113 96 S HN 0.920 nan 8.310 nan 0.000 0.547 97 C N 0.430 119.551 119.300 -0.298 0.000 2.413 97 C HA -0.048 4.322 4.460 -0.151 0.000 0.276 97 C C 2.700 177.417 174.990 -0.454 0.000 1.236 97 C CA 0.618 59.382 59.018 -0.422 0.000 1.735 97 C CB -1.694 25.824 27.740 -0.370 0.000 2.031 97 C HN 0.745 nan 8.230 nan 0.000 0.474 98 V N 1.932 121.734 119.914 -0.187 0.000 2.427 98 V HA -0.165 3.865 4.120 -0.151 0.000 0.248 98 V C 2.729 178.821 176.094 -0.004 0.000 1.051 98 V CA 2.414 64.714 62.300 -0.001 0.000 1.048 98 V CB -0.910 31.042 31.823 0.215 0.000 0.666 98 V HN 0.774 nan 8.190 nan 0.000 0.456 99 S N -0.946 114.729 115.700 -0.043 0.000 2.383 99 S HA -0.239 4.141 4.470 -0.151 0.000 0.227 99 S C 2.075 176.660 174.600 -0.026 0.000 1.026 99 S CA 1.549 59.735 58.200 -0.023 0.000 0.981 99 S CB -0.933 62.244 63.200 -0.039 0.000 0.818 99 S HN 0.596 nan 8.310 nan 0.000 0.472 100 C N 1.935 121.196 119.300 -0.065 0.000 2.446 100 C HA 0.039 4.408 4.460 -0.151 0.000 0.277 100 C C 2.540 177.576 174.990 0.077 0.000 1.275 100 C CA 1.164 60.174 59.018 -0.014 0.000 1.727 100 C CB -1.762 25.962 27.740 -0.026 0.000 2.010 100 C HN 0.753 nan 8.230 nan 0.000 0.486 101 H N -0.755 118.301 119.070 -0.025 0.000 2.422 101 H HA -0.143 4.347 4.556 -0.110 0.000 0.298 101 H C 2.299 177.566 175.328 -0.102 0.000 1.098 101 H CA 1.355 57.358 56.048 -0.074 0.000 1.315 101 H CB 0.093 29.773 29.762 -0.137 0.000 1.382 101 H HN 0.513 nan 8.280 nan 0.000 0.523 102 Q N 0.185 120.021 119.800 0.060 0.000 2.172 102 Q HA -0.050 4.200 4.340 -0.151 0.000 0.200 102 Q C 2.451 178.442 176.000 -0.015 0.000 0.964 102 Q CA 0.723 56.528 55.803 0.002 0.000 0.855 102 Q CB -0.017 28.733 28.738 0.020 0.000 0.918 102 Q HN 0.334 nan 8.270 nan 0.000 0.444 103 S N 1.064 116.765 115.700 0.002 0.000 2.402 103 S HA -0.093 4.286 4.470 -0.151 0.000 0.229 103 S C 1.637 176.230 174.600 -0.012 0.000 1.021 103 S CA 0.666 58.865 58.200 -0.002 0.000 0.974 103 S CB 0.063 63.265 63.200 0.004 0.000 0.800 103 S HN 0.329 nan 8.310 nan 0.000 0.484 104 E N 1.086 121.277 120.200 -0.015 0.000 2.072 104 E HA -0.118 4.142 4.350 -0.151 0.000 0.191 104 E C 2.523 179.081 176.600 -0.071 0.000 0.985 104 E CA 1.678 58.058 56.400 -0.033 0.000 0.801 104 E CB -0.778 28.899 29.700 -0.039 0.000 0.750 104 E HN 0.740 nan 8.360 nan 0.000 0.452 105 T N -0.523 113.949 114.554 -0.137 0.000 2.915 105 T HA -0.054 4.206 4.350 -0.151 0.000 0.269 105 T C 1.662 176.323 174.700 -0.066 0.000 1.071 105 T CA 0.794 62.753 62.100 -0.234 0.000 1.132 105 T CB 0.129 68.652 68.868 -0.575 0.000 0.878 105 T HN -0.104 nan 8.240 nan 0.000 0.479 106 K N 1.032 121.414 120.400 -0.029 0.000 2.242 106 K HA 0.226 4.455 4.320 -0.151 0.000 0.200 106 K C 2.038 178.646 176.600 0.013 0.000 1.050 106 K CA 0.696 56.990 56.287 0.012 0.000 0.981 106 K CB 0.070 32.576 32.500 0.010 0.000 0.795 106 K HN 0.570 nan 8.250 nan 0.000 0.477 107 E N 0.453 120.654 120.200 0.002 0.000 2.474 107 E HA 0.059 4.319 4.350 -0.151 0.000 0.194 107 E C -0.089 176.515 176.600 0.007 0.000 1.041 107 E CA 0.028 56.431 56.400 0.006 0.000 0.874 107 E CB 0.468 30.169 29.700 0.003 0.000 0.914 107 E HN 0.053 nan 8.360 nan 0.000 0.498 108 R N 0.994 121.498 120.500 0.007 0.000 2.295 108 R HA 0.302 4.552 4.340 -0.151 0.000 0.324 108 R C 0.863 177.176 176.300 0.022 0.000 0.968 108 R CA -0.320 55.786 56.100 0.009 0.000 0.837 108 R CB 1.427 31.728 30.300 0.002 0.000 1.133 108 R HN -0.027 nan 8.270 nan 0.000 0.450 109 R N 2.713 123.225 120.500 0.021 0.000 2.105 109 R HA -0.167 4.082 4.340 -0.151 0.000 0.239 109 R C 1.487 177.810 176.300 0.038 0.000 1.135 109 R CA 1.933 58.049 56.100 0.027 0.000 0.967 109 R CB 0.209 30.518 30.300 0.016 0.000 0.861 109 R HN 0.673 nan 8.270 nan 0.000 0.442 110 E N -0.113 120.109 120.200 0.036 0.000 2.268 110 E HA -0.158 4.101 4.350 -0.151 0.000 0.195 110 E C 1.582 178.232 176.600 0.084 0.000 0.995 110 E CA 1.265 57.694 56.400 0.049 0.000 0.836 110 E CB -0.347 29.377 29.700 0.040 0.000 0.763 110 E HN 0.462 nan 8.360 nan 0.000 0.491 111 C N 0.641 119.995 119.300 0.090 0.000 2.558 111 C HA 0.463 4.833 4.460 -0.151 0.000 0.288 111 C C 2.711 177.818 174.990 0.195 0.000 1.338 111 C CA 0.246 59.357 59.018 0.155 0.000 1.760 111 C CB -0.275 27.500 27.740 0.059 0.000 2.159 111 C HN 0.550 nan 8.230 nan 0.000 0.518 112 A N 1.135 124.026 122.820 0.119 0.000 2.168 112 A HA 0.282 4.512 4.320 -0.151 0.000 0.215 112 A C 2.130 179.778 177.584 0.107 0.000 1.152 112 A CA 1.527 53.633 52.037 0.116 0.000 0.716 112 A CB -0.722 18.318 19.000 0.067 0.000 0.794 112 A HN 0.541 nan 8.150 nan 0.000 0.465 113 G N -0.595 108.263 108.800 0.097 0.000 2.454 113 G HA2 -0.189 3.680 3.960 -0.151 0.000 0.214 113 G HA3 -0.189 3.680 3.960 -0.151 0.000 0.214 113 G C 1.565 176.497 174.900 0.053 0.000 1.217 113 G CA 1.204 46.350 45.100 0.077 0.000 0.799 113 G HN 0.465 nan 8.290 nan 0.000 0.538 114 C N 0.149 119.475 119.300 0.045 0.000 2.413 114 C HA -0.019 4.350 4.460 -0.151 0.000 0.276 114 C C 2.440 177.355 174.990 -0.126 0.000 1.248 114 C CA 0.663 59.649 59.018 -0.052 0.000 1.742 114 C CB -1.158 26.530 27.740 -0.087 0.000 2.017 114 C HN 0.483 nan 8.230 nan 0.000 0.481 115 H N 0.038 119.130 119.070 0.036 0.000 2.555 115 H HA 0.085 4.552 4.556 -0.147 0.000 0.269 115 H C 2.189 177.528 175.328 0.019 0.000 0.988 115 H CA 1.024 57.092 56.048 0.032 0.000 1.178 115 H CB -0.058 29.729 29.762 0.043 0.000 1.373 115 H HN 0.526 nan 8.280 nan 0.000 0.588 116 A N 1.130 123.994 122.820 0.074 0.000 2.066 116 A HA -0.023 4.207 4.320 -0.151 0.000 0.218 116 A C 2.140 179.728 177.584 0.006 0.000 1.157 116 A CA 0.931 52.992 52.037 0.040 0.000 0.670 116 A CB -0.329 18.692 19.000 0.035 0.000 0.804 116 A HN 0.495 nan 8.150 nan 0.000 0.453 117 I N -3.553 117.005 120.570 -0.020 0.000 4.240 117 I HA 0.183 4.263 4.170 -0.151 0.000 0.331 117 I C 0.559 176.658 176.117 -0.029 0.000 1.381 117 I CA 0.161 61.446 61.300 -0.025 0.000 1.136 117 I CB -0.159 37.818 38.000 -0.039 0.000 1.137 117 I HN 0.056 nan 8.210 nan 0.000 0.411 118 T N 0.580 115.087 114.554 -0.079 0.000 2.903 118 T HA 0.159 4.419 4.350 -0.151 0.000 0.314 118 T C 0.430 175.105 174.700 -0.042 0.000 1.078 118 T CA 0.005 62.051 62.100 -0.090 0.000 1.114 118 T CB 0.654 69.403 68.868 -0.199 0.000 0.987 118 T HN 0.178 nan 8.240 nan 0.000 0.548 119 T N 4.481 119.020 114.554 -0.026 0.000 2.747 119 T HA 0.397 4.657 4.350 -0.151 0.000 0.301 119 T C -2.184 172.482 174.700 -0.056 0.000 0.952 119 T CA -0.851 61.214 62.100 -0.059 0.000 0.983 119 T CB 0.341 69.162 68.868 -0.078 0.000 0.930 119 T HN 0.542 nan 8.240 nan 0.000 0.494 120 P HA 0.209 nan 4.420 nan 0.000 0.265 120 P C -0.329 176.899 177.300 -0.120 0.000 1.193 120 P CA -0.211 62.830 63.100 -0.098 0.000 0.765 120 P CB 0.543 32.168 31.700 -0.124 0.000 0.823 121 K N 2.448 122.762 120.400 -0.143 0.000 2.604 121 K HA 0.198 4.428 4.320 -0.151 0.000 0.247 121 K C -1.114 175.333 176.600 -0.255 0.000 0.956 121 K CA -0.426 55.785 56.287 -0.127 0.000 0.896 121 K CB 0.856 33.345 32.500 -0.019 0.000 1.131 121 K HN 0.285 nan 8.250 nan 0.000 0.440 122 D N 3.478 123.689 120.400 -0.314 0.000 2.772 122 D HA 0.062 4.611 4.640 -0.151 0.000 0.273 122 D C -0.422 175.900 176.300 0.036 0.000 1.233 122 D CA -0.136 53.605 54.000 -0.432 0.000 0.984 122 D CB 0.504 40.853 40.800 -0.752 0.000 1.000 122 D HN 0.508 nan 8.370 nan 0.000 0.514 123 D N -1.479 119.014 120.400 0.155 0.000 2.539 123 D HA 0.132 4.682 4.640 -0.151 0.000 0.276 123 D C 1.219 177.661 176.300 0.237 0.000 1.206 123 D CA -0.558 53.538 54.000 0.160 0.000 1.081 123 D CB 0.846 41.716 40.800 0.115 0.000 1.142 123 D HN -0.092 nan 8.370 nan 0.000 0.595 124 E N -0.758 119.537 120.200 0.159 0.000 2.118 124 E HA -0.199 4.061 4.350 -0.151 0.000 0.195 124 E C 1.902 178.604 176.600 0.170 0.000 0.992 124 E CA 1.368 57.856 56.400 0.146 0.000 0.804 124 E CB -0.222 29.532 29.700 0.091 0.000 0.741 124 E HN 0.545 nan 8.360 nan 0.000 0.458 125 A N 0.428 123.355 122.820 0.178 0.000 2.015 125 A HA -0.169 4.060 4.320 -0.151 0.000 0.219 125 A C 1.748 179.474 177.584 0.237 0.000 1.163 125 A CA 0.895 53.033 52.037 0.167 0.000 0.646 125 A CB -0.734 18.357 19.000 0.152 0.000 0.806 125 A HN 0.468 nan 8.150 nan 0.000 0.448 126 W N 0.409 121.801 121.300 0.153 0.000 2.354 126 W HA -0.239 4.333 4.660 -0.146 0.000 0.315 126 W C 2.343 179.015 176.519 0.255 0.000 1.206 126 W CA 2.052 59.548 57.345 0.252 0.000 1.290 126 W CB -0.729 28.874 29.460 0.239 0.000 1.152 126 W HN 0.373 nan 8.180 nan 0.000 0.489 127 C N 0.627 120.103 119.300 0.294 0.000 2.413 127 C HA -0.127 4.243 4.460 -0.151 0.000 0.277 127 C C 2.892 177.950 174.990 0.112 0.000 1.265 127 C CA 1.435 60.545 59.018 0.153 0.000 1.752 127 C CB -1.957 25.892 27.740 0.183 0.000 1.998 127 C HN 0.478 nan 8.230 nan 0.000 0.489 128 A N 0.355 123.223 122.820 0.080 0.000 2.119 128 A HA -0.070 4.160 4.320 -0.151 0.000 0.217 128 A C 2.109 179.655 177.584 -0.064 0.000 1.153 128 A CA 1.880 53.942 52.037 0.042 0.000 0.692 128 A CB -0.809 18.216 19.000 0.041 0.000 0.799 128 A HN 0.580 nan 8.150 nan 0.000 0.458 129 T N -1.029 113.421 114.554 -0.173 0.000 2.833 129 T HA -0.164 4.095 4.350 -0.151 0.000 0.269 129 T C 1.746 176.254 174.700 -0.321 0.000 1.054 129 T CA 1.757 63.621 62.100 -0.394 0.000 1.135 129 T CB -0.422 67.872 68.868 -0.956 0.000 0.869 129 T HN 0.630 nan 8.240 nan 0.000 0.466 130 C N -0.284 118.878 119.300 -0.231 0.000 2.487 130 C HA 0.150 4.519 4.460 -0.151 0.000 0.311 130 C C 1.244 176.080 174.990 -0.257 0.000 1.367 130 C CA -0.603 58.282 59.018 -0.223 0.000 1.865 130 C CB -0.589 26.998 27.740 -0.255 0.000 2.277 130 C HN 0.525 nan 8.230 nan 0.000 0.521 131 H N 2.725 121.755 119.070 -0.067 0.000 3.198 131 H HA 0.129 4.598 4.556 -0.145 0.000 0.255 131 H C -0.153 175.148 175.328 -0.046 0.000 1.729 131 H CA 0.697 56.719 56.048 -0.043 0.000 1.495 131 H CB -0.266 29.488 29.762 -0.013 0.000 1.807 131 H HN 0.669 nan 8.280 nan 0.000 0.554 132 D N 0.717 121.110 120.400 -0.011 0.000 2.582 132 D HA -0.005 4.544 4.640 -0.151 0.000 0.246 132 D C 0.522 176.803 176.300 -0.032 0.000 1.334 132 D CA -0.604 53.377 54.000 -0.032 0.000 0.805 132 D CB -0.284 40.472 40.800 -0.073 0.000 1.087 132 D HN 0.144 nan 8.370 nan 0.000 0.499 133 I N 1.880 122.432 120.570 -0.029 0.000 2.932 133 I HA 0.037 4.116 4.170 -0.151 0.000 0.295 133 I C 0.738 176.850 176.117 -0.009 0.000 1.227 133 I CA 0.410 61.692 61.300 -0.029 0.000 1.429 133 I CB 0.796 38.779 38.000 -0.028 0.000 1.339 133 I HN 0.056 nan 8.210 nan 0.000 0.589 134 T N 8.495 123.046 114.554 -0.006 0.000 2.946 134 T HA 0.129 4.389 4.350 -0.151 0.000 0.311 134 T C -1.412 173.298 174.700 0.016 0.000 1.063 134 T CA -0.808 61.295 62.100 0.004 0.000 1.139 134 T CB 0.578 69.451 68.868 0.008 0.000 0.994 134 T HN 0.584 nan 8.240 nan 0.000 0.547 135 P HA 0.020 nan 4.420 nan 0.000 0.234 135 P C 1.108 178.423 177.300 0.025 0.000 1.167 135 P CA 0.504 63.616 63.100 0.021 0.000 0.763 135 P CB 0.139 31.849 31.700 0.016 0.000 0.835 136 S N -0.621 115.094 115.700 0.025 0.000 2.489 136 S HA 0.036 4.416 4.470 -0.151 0.000 0.228 136 S C 1.126 175.749 174.600 0.038 0.000 0.995 136 S CA -0.011 58.205 58.200 0.027 0.000 0.934 136 S CB -0.557 62.658 63.200 0.023 0.000 0.771 136 S HN 0.253 nan 8.310 nan 0.000 0.522 137 M N 3.395 123.025 119.600 0.049 0.000 2.239 137 M HA 0.065 4.455 4.480 -0.151 0.000 0.348 137 M C 0.292 176.630 176.300 0.063 0.000 1.239 137 M CA 0.182 55.525 55.300 0.071 0.000 1.114 137 M CB 0.568 33.228 32.600 0.101 0.000 1.641 137 M HN 0.217 nan 8.290 nan 0.000 0.453 138 T N 2.171 116.760 114.554 0.060 0.000 2.927 138 T HA 0.480 4.739 4.350 -0.151 0.000 0.281 138 T C -2.261 172.470 174.700 0.051 0.000 0.998 138 T CA -1.683 60.445 62.100 0.046 0.000 1.019 138 T CB 0.951 69.839 68.868 0.032 0.000 1.061 138 T HN 0.486 nan 8.240 nan 0.000 0.518 139 P HA -0.107 nan 4.420 nan 0.000 0.216 139 P C 1.891 179.204 177.300 0.022 0.000 1.150 139 P CA 1.055 64.177 63.100 0.036 0.000 0.837 139 P CB -0.057 31.659 31.700 0.026 0.000 0.786 140 S N -0.613 115.095 115.700 0.013 0.000 2.368 140 S HA -0.205 4.174 4.470 -0.151 0.000 0.225 140 S C 1.868 176.457 174.600 -0.019 0.000 1.030 140 S CA 1.373 59.571 58.200 -0.004 0.000 0.999 140 S CB -0.723 62.477 63.200 -0.001 0.000 0.844 140 S HN 0.162 nan 8.310 nan 0.000 0.459 141 E N -0.074 120.128 120.200 0.003 0.000 2.106 141 E HA -0.123 4.137 4.350 -0.151 0.000 0.192 141 E C 2.003 178.576 176.600 -0.045 0.000 0.984 141 E CA 1.296 57.694 56.400 -0.004 0.000 0.806 141 E CB -0.193 29.543 29.700 0.060 0.000 0.750 141 E HN 0.492 nan 8.360 nan 0.000 0.458 142 M N 0.926 120.549 119.600 0.039 0.000 2.117 142 M HA -0.191 4.199 4.480 -0.151 0.000 0.262 142 M C 1.916 178.164 176.300 -0.087 0.000 1.065 142 M CA 1.604 56.948 55.300 0.072 0.000 1.114 142 M CB 0.033 32.711 32.600 0.130 0.000 1.361 142 M HN -0.103 nan 8.290 nan 0.000 0.408 143 Q N 0.366 120.127 119.800 -0.065 0.000 2.084 143 Q HA -0.173 4.077 4.340 -0.151 0.000 0.202 143 Q C 2.108 178.009 176.000 -0.164 0.000 0.978 143 Q CA 1.684 57.435 55.803 -0.087 0.000 0.844 143 Q CB -0.512 28.198 28.738 -0.048 0.000 0.898 143 Q HN 0.618 nan 8.270 nan 0.000 0.426 144 K N -0.278 120.007 120.400 -0.192 0.000 2.148 144 K HA -0.060 4.170 4.320 -0.151 0.000 0.204 144 K C 2.095 178.452 176.600 -0.405 0.000 1.050 144 K CA 1.025 57.178 56.287 -0.223 0.000 0.942 144 K CB -0.223 32.182 32.500 -0.159 0.000 0.724 144 K HN 0.260 nan 8.250 nan 0.000 0.446 145 G N 1.563 109.874 108.800 -0.815 0.000 2.408 145 G HA2 -0.197 3.672 3.960 -0.151 0.000 0.217 145 G HA3 -0.197 3.672 3.960 -0.151 0.000 0.217 145 G C 1.499 175.964 174.900 -0.724 0.000 1.150 145 G CA 0.415 44.591 45.100 -1.540 0.000 0.776 145 G HN 0.120 nan 8.290 nan 0.000 0.542 146 I N 1.293 121.617 120.570 -0.410 0.000 2.226 146 I HA -0.160 3.920 4.170 -0.151 0.000 0.245 146 I C 3.090 179.152 176.117 -0.092 0.000 1.100 146 I CA 1.069 62.300 61.300 -0.115 0.000 1.374 146 I CB -0.083 37.893 38.000 -0.039 0.000 1.057 146 I HN 0.245 nan 8.210 nan 0.000 0.413 147 A N 0.109 122.853 122.820 -0.126 0.000 2.169 147 A HA 0.236 4.465 4.320 -0.151 0.000 0.212 147 A C 1.920 179.455 177.584 -0.082 0.000 1.153 147 A CA 0.879 52.865 52.037 -0.085 0.000 0.756 147 A CB -0.565 18.386 19.000 -0.082 0.000 0.813 147 A HN 0.581 nan 8.150 nan 0.000 0.471 148 G N -1.179 107.553 108.800 -0.113 0.000 2.143 148 G HA2 -0.309 3.561 3.960 -0.151 0.000 0.249 148 G HA3 -0.309 3.561 3.960 -0.151 0.000 0.249 148 G C 0.859 175.714 174.900 -0.074 0.000 0.981 148 G CA 1.435 46.490 45.100 -0.076 0.000 0.665 148 G HN 1.323 nan 8.290 nan 0.000 0.528 149 T N -2.164 112.331 114.554 -0.098 0.000 3.069 149 T HA 0.553 4.812 4.350 -0.151 0.000 0.252 149 T C 1.008 175.662 174.700 -0.077 0.000 1.053 149 T CA 0.349 62.405 62.100 -0.074 0.000 0.964 149 T CB 0.613 69.442 68.868 -0.065 0.000 1.005 149 T HN 0.731 nan 8.240 nan 0.000 0.532 150 L N 2.503 123.657 121.223 -0.115 0.000 2.490 150 L HA 0.356 4.606 4.340 -0.151 0.000 0.274 150 L C -0.084 176.768 176.870 -0.030 0.000 1.201 150 L CA -0.391 54.398 54.840 -0.087 0.000 0.869 150 L CB 0.118 42.102 42.059 -0.125 0.000 1.123 150 L HN 0.264 nan 8.230 nan 0.000 0.484 151 L N 7.457 128.673 121.223 -0.012 0.000 2.417 151 L HA 0.205 4.455 4.340 -0.151 0.000 0.268 151 L C -1.192 175.689 176.870 0.019 0.000 1.158 151 L CA -1.427 53.413 54.840 0.001 0.000 0.819 151 L CB 0.320 42.379 42.059 0.001 0.000 1.112 151 L HN 0.589 nan 8.230 nan 0.000 0.458 152 P HA -0.130 nan 4.420 nan 0.000 0.218 152 P C 1.398 178.717 177.300 0.032 0.000 1.148 152 P CA 1.117 64.234 63.100 0.029 0.000 0.822 152 P CB 0.147 31.858 31.700 0.017 0.000 0.784 153 G N -0.091 108.723 108.800 0.023 0.000 2.422 153 G HA2 -0.230 3.640 3.960 -0.151 0.000 0.218 153 G HA3 -0.230 3.640 3.960 -0.151 0.000 0.218 153 G C 1.175 176.094 174.900 0.031 0.000 1.146 153 G CA 0.846 45.959 45.100 0.022 0.000 0.769 153 G HN 0.190 nan 8.290 nan 0.000 0.547 154 D N -0.271 120.151 120.400 0.037 0.000 2.183 154 D HA -0.043 4.507 4.640 -0.151 0.000 0.205 154 D C 2.169 178.515 176.300 0.076 0.000 0.962 154 D CA 0.467 54.495 54.000 0.048 0.000 0.849 154 D CB -0.345 40.481 40.800 0.043 0.000 0.978 154 D HN 0.370 nan 8.370 nan 0.000 0.488 155 N N 0.805 119.560 118.700 0.091 0.000 2.084 155 N HA -0.169 4.481 4.740 -0.151 0.000 0.190 155 N C 1.545 177.103 175.510 0.080 0.000 1.030 155 N CA 1.151 54.278 53.050 0.128 0.000 0.849 155 N CB 0.243 38.821 38.487 0.151 0.000 1.012 155 N HN 0.111 nan 8.380 nan 0.000 0.423 156 E N 0.092 120.326 120.200 0.056 0.000 2.049 156 E HA -0.266 3.994 4.350 -0.151 0.000 0.198 156 E C 2.061 178.680 176.600 0.032 0.000 1.007 156 E CA 1.323 57.746 56.400 0.037 0.000 0.809 156 E CB -0.258 29.458 29.700 0.026 0.000 0.749 156 E HN 0.522 nan 8.360 nan 0.000 0.450 157 A N 1.129 123.969 122.820 0.034 0.000 1.908 157 A HA -0.176 4.054 4.320 -0.151 0.000 0.218 157 A C 2.232 179.834 177.584 0.030 0.000 1.181 157 A CA 1.217 53.270 52.037 0.028 0.000 0.627 157 A CB -0.670 18.347 19.000 0.029 0.000 0.818 157 A HN 0.135 nan 8.150 nan 0.000 0.445 158 L N -0.968 120.281 121.223 0.043 0.000 2.056 158 L HA -0.170 4.080 4.340 -0.151 0.000 0.207 158 L C 3.125 180.006 176.870 0.019 0.000 1.078 158 L CA 1.001 55.865 54.840 0.040 0.000 0.749 158 L CB -0.568 41.534 42.059 0.071 0.000 0.901 158 L HN 0.449 nan 8.230 nan 0.000 0.433 159 A N 0.103 122.935 122.820 0.020 0.000 1.877 159 A HA -0.181 4.049 4.320 -0.151 0.000 0.216 159 A C 2.526 180.111 177.584 0.002 0.000 1.186 159 A CA 1.799 53.840 52.037 0.006 0.000 0.620 159 A CB -0.765 18.245 19.000 0.017 0.000 0.822 159 A HN 0.395 nan 8.150 nan 0.000 0.443 160 A N -0.418 122.407 122.820 0.007 0.000 1.902 160 A HA -0.188 4.041 4.320 -0.151 0.000 0.217 160 A C 2.035 179.618 177.584 -0.001 0.000 1.181 160 A CA 1.875 53.913 52.037 0.002 0.000 0.623 160 A CB -0.572 18.432 19.000 0.006 0.000 0.818 160 A HN 0.693 nan 8.150 nan 0.000 0.443 161 E N -0.720 119.482 120.200 0.003 0.000 2.077 161 E HA -0.167 4.093 4.350 -0.151 0.000 0.193 161 E C 1.952 178.550 176.600 -0.004 0.000 0.989 161 E CA 1.723 58.124 56.400 0.002 0.000 0.800 161 E CB -0.170 29.535 29.700 0.008 0.000 0.746 161 E HN 0.555 nan 8.360 nan 0.000 0.452 162 T N 0.307 114.857 114.554 -0.007 0.000 2.674 162 T HA -0.126 4.133 4.350 -0.151 0.000 0.265 162 T C 1.930 176.616 174.700 -0.023 0.000 1.039 162 T CA 1.338 63.429 62.100 -0.016 0.000 1.150 162 T CB -0.275 68.579 68.868 -0.024 0.000 0.864 162 T HN 0.024 nan 8.240 nan 0.000 0.427 163 V N 1.712 121.612 119.914 -0.023 0.000 2.332 163 V HA -0.121 3.909 4.120 -0.151 0.000 0.248 163 V C 2.515 178.594 176.094 -0.026 0.000 1.055 163 V CA 1.453 63.735 62.300 -0.030 0.000 1.038 163 V CB -0.670 31.136 31.823 -0.029 0.000 0.651 163 V HN 0.456 nan 8.190 nan 0.000 0.450 164 L N -0.067 121.145 121.223 -0.018 0.000 2.131 164 L HA -0.138 4.112 4.340 -0.151 0.000 0.210 164 L C 2.411 179.272 176.870 -0.015 0.000 1.092 164 L CA 1.572 56.404 54.840 -0.015 0.000 0.759 164 L CB -0.672 41.382 42.059 -0.009 0.000 0.903 164 L HN 0.402 nan 8.230 nan 0.000 0.435 165 A N -0.769 122.041 122.820 -0.015 0.000 2.251 165 A HA 0.030 4.260 4.320 -0.151 0.000 0.209 165 A C 0.723 178.295 177.584 -0.020 0.000 1.187 165 A CA -0.117 51.911 52.037 -0.014 0.000 0.823 165 A CB -0.232 18.762 19.000 -0.010 0.000 0.846 165 A HN 0.334 nan 8.150 nan 0.000 0.486 166 E N 0.179 120.362 120.200 -0.028 0.000 2.392 166 E HA 0.458 4.717 4.350 -0.151 0.000 0.264 166 E C -0.151 176.430 176.600 -0.032 0.000 1.024 166 E CA 0.200 56.578 56.400 -0.037 0.000 0.903 166 E CB 0.783 30.452 29.700 -0.051 0.000 0.963 166 E HN 0.389 nan 8.360 nan 0.000 0.432 167 A N 2.531 125.332 122.820 -0.031 0.000 2.393 167 A HA 0.420 4.649 4.320 -0.151 0.000 0.306 167 A C -0.487 177.081 177.584 -0.027 0.000 1.050 167 A CA -0.822 51.200 52.037 -0.024 0.000 0.724 167 A CB 1.553 20.544 19.000 -0.014 0.000 1.248 167 A HN 0.497 nan 8.150 nan 0.000 0.424 168 T N 1.911 116.451 114.554 -0.023 0.000 2.814 168 T HA 0.385 4.645 4.350 -0.151 0.000 0.297 168 T C 0.395 175.095 174.700 -0.001 0.000 0.956 168 T CA -0.083 62.006 62.100 -0.020 0.000 1.123 168 T CB 0.576 69.433 68.868 -0.018 0.000 0.902 168 T HN 0.459 nan 8.240 nan 0.000 0.528 169 V N 2.913 122.833 119.914 0.010 0.000 2.614 169 V HA 0.453 4.483 4.120 -0.151 0.000 0.291 169 V C 0.707 176.824 176.094 0.038 0.000 1.049 169 V CA -0.808 61.508 62.300 0.026 0.000 1.038 169 V CB 0.763 32.609 31.823 0.038 0.000 0.980 169 V HN 1.065 nan 8.190 nan 0.000 0.481 170 A N 7.699 130.540 122.820 0.035 0.000 2.301 170 A HA 0.718 4.947 4.320 -0.151 0.000 0.298 170 A C -2.089 175.524 177.584 0.049 0.000 1.185 170 A CA -1.572 50.489 52.037 0.039 0.000 0.830 170 A CB 0.245 19.263 19.000 0.030 0.000 1.112 170 A HN 0.694 nan 8.150 nan 0.000 0.508 171 P HA 0.216 nan 4.420 nan 0.000 0.271 171 P C 0.324 177.653 177.300 0.048 0.000 1.216 171 P CA -0.035 63.101 63.100 0.059 0.000 0.776 171 P CB 0.632 32.371 31.700 0.065 0.000 0.881 172 V N 0.423 120.366 119.914 0.047 0.000 2.901 172 V HA 0.078 4.108 4.120 -0.151 0.000 0.307 172 V C 0.801 176.922 176.094 0.046 0.000 1.084 172 V CA -0.431 61.895 62.300 0.043 0.000 1.184 172 V CB -0.209 31.640 31.823 0.043 0.000 0.941 172 V HN 0.673 nan 8.190 nan 0.000 0.493 173 S N 4.144 119.870 115.700 0.042 0.000 2.549 173 S HA 0.262 4.642 4.470 -0.151 0.000 0.286 173 S C -1.217 173.417 174.600 0.057 0.000 1.314 173 S CA -0.554 57.672 58.200 0.045 0.000 1.062 173 S CB 0.731 63.954 63.200 0.039 0.000 0.865 173 S HN 0.844 nan 8.310 nan 0.000 0.498 174 P HA -0.067 nan 4.420 nan 0.000 0.223 174 P C 1.251 178.602 177.300 0.086 0.000 1.144 174 P CA 0.943 64.093 63.100 0.083 0.000 0.783 174 P CB 0.074 31.816 31.700 0.070 0.000 0.771 175 M N -1.672 117.969 119.600 0.068 0.000 2.460 175 M HA -0.021 4.368 4.480 -0.151 0.000 0.263 175 M C 1.513 177.844 176.300 0.052 0.000 1.071 175 M CA 1.203 56.542 55.300 0.064 0.000 1.096 175 M CB -1.025 31.604 32.600 0.048 0.000 1.408 175 M HN 0.081 nan 8.290 nan 0.000 0.463 176 L N -0.643 120.609 121.223 0.048 0.000 2.611 176 L HA 0.239 4.489 4.340 -0.151 0.000 0.229 176 L C 0.857 177.744 176.870 0.028 0.000 1.137 176 L CA -0.448 54.412 54.840 0.033 0.000 0.901 176 L CB -0.476 41.602 42.059 0.031 0.000 1.098 176 L HN 0.086 nan 8.230 nan 0.000 0.456 177 A N -0.517 122.328 122.820 0.042 0.000 2.435 177 A HA 0.761 4.991 4.320 -0.151 0.000 0.296 177 A C -2.564 174.986 177.584 -0.057 0.000 1.147 177 A CA -1.543 50.497 52.037 0.005 0.000 0.775 177 A CB 0.736 19.812 19.000 0.127 0.000 1.340 177 A HN -0.149 nan 8.150 nan 0.000 0.427 178 P HA 0.051 nan 4.420 nan 0.000 0.266 178 P C -0.019 177.252 177.300 -0.047 0.000 1.195 178 P CA 0.304 63.295 63.100 -0.182 0.000 0.768 178 P CB 0.215 31.715 31.700 -0.334 0.000 0.838 179 Y N 4.896 125.165 120.300 -0.052 0.000 2.133 179 Y HA -0.112 4.348 4.550 -0.151 0.000 0.287 179 Y C 0.871 176.764 175.900 -0.011 0.000 1.134 179 Y CA 1.542 59.634 58.100 -0.014 0.000 1.133 179 Y CB 0.210 38.662 38.460 -0.013 0.000 0.987 179 Y HN 0.239 nan 8.280 nan 0.000 0.502 180 K N -0.334 120.039 120.400 -0.045 0.000 2.482 180 K HA 0.632 4.861 4.320 -0.151 0.000 0.257 180 K C -1.950 174.662 176.600 0.019 0.000 0.969 180 K CA -0.935 55.290 56.287 -0.103 0.000 0.842 180 K CB 2.394 34.852 32.500 -0.070 0.000 1.359 180 K HN -0.156 nan 8.250 nan 0.000 0.441 181 V N 1.528 121.490 119.914 0.080 0.000 2.483 181 V HA 0.217 4.247 4.120 -0.151 0.000 0.297 181 V C -0.616 175.549 176.094 0.119 0.000 1.027 181 V CA -1.018 61.355 62.300 0.121 0.000 0.855 181 V CB 1.762 33.711 31.823 0.209 0.000 0.995 181 V HN 0.600 nan 8.190 nan 0.000 0.424 182 V N 6.459 126.418 119.914 0.075 0.000 2.338 182 V HA 0.303 4.332 4.120 -0.151 0.000 0.255 182 V C 0.301 176.412 176.094 0.028 0.000 1.082 182 V CA -0.020 62.312 62.300 0.054 0.000 0.951 182 V CB 0.460 32.311 31.823 0.047 0.000 1.102 182 V HN 0.656 nan 8.190 nan 0.000 0.489 183 I N 5.848 126.412 120.570 -0.010 0.000 2.329 183 I HA 0.215 4.295 4.170 -0.151 0.000 0.295 183 I C 0.393 176.457 176.117 -0.088 0.000 1.109 183 I CA 0.072 61.314 61.300 -0.096 0.000 1.297 183 I CB 0.557 38.377 38.000 -0.300 0.000 1.433 183 I HN 0.704 nan 8.210 nan 0.000 0.509 184 D N 4.358 124.739 120.400 -0.032 0.000 2.582 184 D HA 0.126 4.676 4.640 -0.151 0.000 0.246 184 D C 1.331 177.637 176.300 0.009 0.000 1.334 184 D CA -0.180 53.814 54.000 -0.010 0.000 0.805 184 D CB 0.331 41.137 40.800 0.009 0.000 1.087 184 D HN 0.382 nan 8.370 nan 0.000 0.499 185 A N 0.744 123.582 122.820 0.029 0.000 1.917 185 A HA -0.080 4.149 4.320 -0.151 0.000 0.219 185 A C 1.903 179.517 177.584 0.050 0.000 1.182 185 A CA 1.223 53.298 52.037 0.064 0.000 0.633 185 A CB -0.509 18.571 19.000 0.135 0.000 0.819 185 A HN 0.360 nan 8.150 nan 0.000 0.448 186 L N -1.017 120.231 121.223 0.042 0.000 2.693 186 L HA 0.295 4.545 4.340 -0.151 0.000 0.235 186 L C 1.082 177.958 176.870 0.009 0.000 1.127 186 L CA -0.161 54.697 54.840 0.030 0.000 0.914 186 L CB -0.094 41.989 42.059 0.040 0.000 1.193 186 L HN 0.323 nan 8.230 nan 0.000 0.502 187 A N 0.882 123.704 122.820 0.004 0.000 2.573 187 A HA 0.034 4.264 4.320 -0.151 0.000 0.250 187 A C 0.404 177.986 177.584 -0.003 0.000 1.049 187 A CA 1.115 53.153 52.037 0.001 0.000 0.767 187 A CB 0.056 19.061 19.000 0.007 0.000 0.965 187 A HN 0.428 nan 8.150 nan 0.000 0.514 188 D N 0.942 121.335 120.400 -0.012 0.000 2.430 188 D HA 0.002 4.552 4.640 -0.151 0.000 0.101 188 D C 1.249 177.502 176.300 -0.078 0.000 1.480 188 D CA 0.534 54.515 54.000 -0.031 0.000 1.375 188 D CB -0.593 40.195 40.800 -0.021 0.000 2.356 188 D HN 0.365 nan 8.370 nan 0.000 0.215 189 K N -1.043 119.293 120.400 -0.107 0.000 2.296 189 K HA 0.106 4.336 4.320 -0.151 0.000 0.200 189 K C 0.023 176.276 176.600 -0.579 0.000 1.048 189 K CA 0.783 56.886 56.287 -0.307 0.000 0.966 189 K CB 0.291 32.597 32.500 -0.323 0.000 0.754 189 K HN 0.190 nan 8.250 nan 0.000 0.466 190 Y N 0.633 120.856 120.300 -0.128 0.000 2.630 190 Y HA 0.259 4.719 4.550 -0.150 0.000 0.337 190 Y C 0.371 176.229 175.900 -0.071 0.000 1.051 190 Y CA -1.364 56.664 58.100 -0.120 0.000 1.121 190 Y CB 1.068 39.348 38.460 -0.300 0.000 1.299 190 Y HN -0.183 nan 8.280 nan 0.000 0.498 191 E N 1.763 122.052 120.200 0.149 0.000 2.397 191 E HA 0.181 4.441 4.350 -0.151 0.000 0.254 191 E C -2.358 174.306 176.600 0.105 0.000 1.231 191 E CA -1.625 54.834 56.400 0.100 0.000 0.954 191 E CB 0.100 29.858 29.700 0.097 0.000 1.024 191 E HN 0.296 nan 8.360 nan 0.000 0.481 192 P HA -0.037 nan 4.420 nan 0.000 0.270 192 P C -1.031 176.316 177.300 0.078 0.000 1.223 192 P CA 0.079 63.208 63.100 0.049 0.000 0.785 192 P CB 0.622 32.342 31.700 0.033 0.000 0.923 193 S N 1.237 116.958 115.700 0.036 0.000 2.430 193 S HA 0.128 4.507 4.470 -0.151 0.000 0.289 193 S C -0.383 174.245 174.600 0.047 0.000 1.143 193 S CA -0.551 57.672 58.200 0.039 0.000 1.067 193 S CB -0.631 62.545 63.200 -0.040 0.000 0.964 193 S HN 0.195 nan 8.310 nan 0.000 0.485 194 D N 4.984 125.427 120.400 0.073 0.000 2.517 194 D HA 0.116 4.665 4.640 -0.151 0.000 0.220 194 D C -0.377 175.990 176.300 0.112 0.000 1.158 194 D CA -0.095 53.954 54.000 0.082 0.000 0.992 194 D CB -0.230 40.609 40.800 0.065 0.000 1.058 194 D HN 0.486 nan 8.370 nan 0.000 0.516 195 F N 2.387 122.306 119.950 -0.052 0.000 2.504 195 F HA 0.070 4.506 4.527 -0.152 0.000 0.369 195 F C 1.088 176.850 175.800 -0.064 0.000 1.082 195 F CA -1.055 56.894 58.000 -0.086 0.000 1.216 195 F CB 0.649 39.576 39.000 -0.122 0.000 1.108 195 F HN -0.025 nan 8.300 nan 0.000 0.554 196 T N 3.676 117.944 114.554 -0.477 0.000 4.313 196 T HA 0.023 4.283 4.350 -0.151 0.000 0.272 196 T C 1.559 175.788 174.700 -0.786 0.000 1.298 196 T CA -0.186 61.624 62.100 -0.484 0.000 1.124 196 T CB -0.774 67.979 68.868 -0.191 0.000 1.352 196 T HN 0.786 nan 8.240 nan 0.000 1.013 197 H N 2.871 121.323 119.070 -1.031 0.000 2.265 197 H HA -0.148 4.318 4.556 -0.150 0.000 0.295 197 H C 2.240 177.334 175.328 -0.391 0.000 1.084 197 H CA 2.242 57.794 56.048 -0.827 0.000 1.261 197 H CB 0.035 29.607 29.762 -0.317 0.000 1.360 197 H HN 0.549 nan 8.280 nan 0.000 0.487 198 R N 0.390 120.816 120.500 -0.124 0.000 2.092 198 R HA -0.093 4.157 4.340 -0.151 0.000 0.231 198 R C 2.760 179.003 176.300 -0.095 0.000 1.119 198 R CA 1.208 57.279 56.100 -0.048 0.000 0.970 198 R CB -0.125 30.169 30.300 -0.011 0.000 0.864 198 R HN 0.246 nan 8.270 nan 0.000 0.440 199 R N -0.718 119.675 120.500 -0.180 0.000 2.091 199 R HA -0.199 4.051 4.340 -0.151 0.000 0.238 199 R C 1.884 178.116 176.300 -0.114 0.000 1.136 199 R CA 2.124 58.145 56.100 -0.132 0.000 0.959 199 R CB -0.241 29.962 30.300 -0.161 0.000 0.856 199 R HN 0.372 nan 8.270 nan 0.000 0.437 200 H N -0.225 118.699 119.070 -0.243 0.000 2.270 200 H HA -0.141 4.325 4.556 -0.151 0.000 0.299 200 H C 1.730 176.990 175.328 -0.114 0.000 1.077 200 H CA 1.882 57.826 56.048 -0.173 0.000 1.294 200 H CB -0.217 29.407 29.762 -0.230 0.000 1.371 200 H HN 0.125 nan 8.280 nan 0.000 0.491 201 L N 0.043 121.262 121.223 -0.007 0.000 2.093 201 L HA -0.121 4.129 4.340 -0.151 0.000 0.208 201 L C 1.993 178.866 176.870 0.005 0.000 1.085 201 L CA 1.766 56.603 54.840 -0.005 0.000 0.755 201 L CB -0.808 41.241 42.059 -0.016 0.000 0.904 201 L HN 0.219 nan 8.230 nan 0.000 0.435 202 T N -1.418 113.135 114.554 -0.003 0.000 2.746 202 T HA -0.188 4.072 4.350 -0.151 0.000 0.267 202 T C 2.068 176.765 174.700 -0.006 0.000 1.039 202 T CA 1.607 63.709 62.100 0.004 0.000 1.142 202 T CB -0.368 68.502 68.868 0.003 0.000 0.866 202 T HN 0.485 nan 8.240 nan 0.000 0.444 203 S N 0.624 116.306 115.700 -0.030 0.000 2.368 203 S HA 0.009 4.389 4.470 -0.151 0.000 0.225 203 S C 2.037 176.628 174.600 -0.016 0.000 1.030 203 S CA 0.826 59.002 58.200 -0.040 0.000 0.999 203 S CB -0.473 62.673 63.200 -0.090 0.000 0.844 203 S HN 0.421 nan 8.310 nan 0.000 0.459 204 L N 0.471 121.691 121.223 -0.005 0.000 2.083 204 L HA -0.071 4.178 4.340 -0.151 0.000 0.209 204 L C 2.737 179.628 176.870 0.035 0.000 1.083 204 L CA 1.355 56.207 54.840 0.020 0.000 0.752 204 L CB -0.416 41.661 42.059 0.030 0.000 0.899 204 L HN 0.391 nan 8.230 nan 0.000 0.433 205 M N -0.716 118.902 119.600 0.030 0.000 2.132 205 M HA -0.197 4.193 4.480 -0.151 0.000 0.263 205 M C 2.231 178.556 176.300 0.041 0.000 1.065 205 M CA 1.467 56.794 55.300 0.044 0.000 1.122 205 M CB -0.212 32.412 32.600 0.039 0.000 1.365 205 M HN 0.127 nan 8.290 nan 0.000 0.411 206 E N 0.507 120.721 120.200 0.024 0.000 2.085 206 E HA -0.149 4.111 4.350 -0.151 0.000 0.194 206 E C 1.692 178.304 176.600 0.021 0.000 0.994 206 E CA 1.981 58.392 56.400 0.018 0.000 0.801 206 E CB -0.183 29.520 29.700 0.006 0.000 0.743 206 E HN 0.286 nan 8.360 nan 0.000 0.453 207 S N -0.380 115.333 115.700 0.022 0.000 2.507 207 S HA -0.015 4.364 4.470 -0.151 0.000 0.235 207 S C 1.508 176.129 174.600 0.034 0.000 0.988 207 S CA 1.002 59.216 58.200 0.023 0.000 0.944 207 S CB -0.391 62.821 63.200 0.020 0.000 0.762 207 S HN 0.602 nan 8.310 nan 0.000 0.526 208 I N -1.380 119.221 120.570 0.051 0.000 4.102 208 I HA 0.318 4.398 4.170 -0.151 0.000 0.325 208 I C 1.349 177.499 176.117 0.055 0.000 1.471 208 I CA -0.411 60.927 61.300 0.062 0.000 1.133 208 I CB 0.097 38.168 38.000 0.117 0.000 1.184 208 I HN -0.002 nan 8.210 nan 0.000 0.451 209 K N 0.492 120.918 120.400 0.042 0.000 2.209 209 K HA -0.076 4.153 4.320 -0.151 0.000 0.204 209 K C 0.343 176.957 176.600 0.023 0.000 1.048 209 K CA 1.700 58.010 56.287 0.038 0.000 0.940 209 K CB -0.135 32.382 32.500 0.028 0.000 0.729 209 K HN 0.324 nan 8.250 nan 0.000 0.451 210 D N 0.955 121.362 120.400 0.011 0.000 2.479 210 D HA 0.023 4.573 4.640 -0.151 0.000 0.218 210 D C -0.673 175.616 176.300 -0.018 0.000 1.177 210 D CA -0.017 53.981 54.000 -0.004 0.000 0.830 210 D CB 0.214 41.009 40.800 -0.007 0.000 1.014 210 D HN 0.276 nan 8.370 nan 0.000 0.503 211 D N 1.602 121.993 120.400 -0.015 0.000 2.339 211 D HA 0.023 4.572 4.640 -0.151 0.000 0.256 211 D C 1.045 177.308 176.300 -0.062 0.000 1.214 211 D CA -0.023 53.954 54.000 -0.038 0.000 0.877 211 D CB 1.148 41.930 40.800 -0.030 0.000 1.111 211 D HN -0.076 nan 8.370 nan 0.000 0.478 212 K N 2.920 123.271 120.400 -0.081 0.000 2.148 212 K HA -0.147 4.083 4.320 -0.151 0.000 0.204 212 K C 1.730 178.261 176.600 -0.115 0.000 1.050 212 K CA 0.493 56.721 56.287 -0.099 0.000 0.942 212 K CB 0.150 32.578 32.500 -0.120 0.000 0.724 212 K HN 0.338 nan 8.250 nan 0.000 0.446 213 L N 1.191 122.336 121.223 -0.129 0.000 2.027 213 L HA -0.061 4.188 4.340 -0.151 0.000 0.206 213 L C 2.235 179.043 176.870 -0.102 0.000 1.074 213 L CA 1.745 56.508 54.840 -0.128 0.000 0.745 213 L CB -0.780 41.158 42.059 -0.200 0.000 0.898 213 L HN 0.089 nan 8.230 nan 0.000 0.433 214 A N -0.948 121.757 122.820 -0.191 0.000 1.883 214 A HA -0.295 3.934 4.320 -0.151 0.000 0.217 214 A C 2.199 179.550 177.584 -0.388 0.000 1.186 214 A CA 2.012 53.774 52.037 -0.458 0.000 0.624 214 A CB -0.729 18.100 19.000 -0.285 0.000 0.822 214 A HN 0.661 nan 8.150 nan 0.000 0.444 215 Q N -0.787 118.927 119.800 -0.143 0.000 2.135 215 Q HA -0.162 4.088 4.340 -0.151 0.000 0.204 215 Q C 2.377 178.337 176.000 -0.067 0.000 0.981 215 Q CA 1.580 57.350 55.803 -0.055 0.000 0.856 215 Q CB -0.400 28.316 28.738 -0.038 0.000 0.902 215 Q HN 0.715 nan 8.270 nan 0.000 0.425 216 A N -0.267 122.484 122.820 -0.116 0.000 1.929 216 A HA -0.106 4.124 4.320 -0.151 0.000 0.216 216 A C 1.556 178.959 177.584 -0.301 0.000 1.176 216 A CA 1.032 52.935 52.037 -0.224 0.000 0.628 216 A CB -0.386 18.426 19.000 -0.313 0.000 0.816 216 A HN 0.331 nan 8.150 nan 0.000 0.444 217 F N -0.780 119.123 119.950 -0.079 0.000 2.698 217 F HA 0.123 4.534 4.527 -0.193 0.000 0.295 217 F C 0.866 176.781 175.800 0.191 0.000 1.124 217 F CA 0.205 58.234 58.000 0.048 0.000 1.426 217 F CB -0.072 38.970 39.000 0.069 0.000 1.120 217 F HN 0.262 nan 8.300 nan 0.000 0.583 218 H N 0.930 120.133 119.070 0.223 0.000 2.923 218 H HA 0.091 4.577 4.556 -0.116 0.000 0.251 218 H C -0.142 175.247 175.328 0.102 0.000 1.741 218 H CA -0.359 55.787 56.048 0.164 0.000 1.387 218 H CB -0.267 29.576 29.762 0.135 0.000 1.740 218 H HN 0.223 nan 8.280 nan 0.000 0.544 219 D N 0.497 121.026 120.400 0.214 0.000 2.538 219 D HA 0.081 4.630 4.640 -0.151 0.000 0.231 219 D C 0.058 176.415 176.300 0.095 0.000 1.229 219 D CA -0.502 53.564 54.000 0.111 0.000 0.828 219 D CB 0.465 41.297 40.800 0.053 0.000 1.035 219 D HN 0.047 nan 8.370 nan 0.000 0.495 220 K N 0.369 120.833 120.400 0.107 0.000 2.426 220 K HA 0.370 4.600 4.320 -0.151 0.000 0.251 220 K C -2.109 174.535 176.600 0.073 0.000 0.941 220 K CA -2.271 54.063 56.287 0.080 0.000 0.808 220 K CB 2.018 34.565 32.500 0.079 0.000 1.265 220 K HN -0.297 nan 8.250 nan 0.000 0.432 221 P HA -0.070 nan 4.420 nan 0.000 0.218 221 P C 0.057 177.388 177.300 0.052 0.000 1.149 221 P CA 1.196 64.328 63.100 0.053 0.000 0.817 221 P CB 0.435 32.160 31.700 0.042 0.000 0.785 222 E N -1.578 118.653 120.200 0.050 0.000 2.444 222 E HA 0.123 4.382 4.350 -0.151 0.000 0.191 222 E C 1.514 178.144 176.600 0.050 0.000 1.041 222 E CA -0.290 56.139 56.400 0.049 0.000 0.883 222 E CB -0.470 29.256 29.700 0.044 0.000 1.024 222 E HN 0.224 nan 8.360 nan 0.000 0.470 223 I N 0.718 121.318 120.570 0.050 0.000 2.286 223 I HA -0.281 3.799 4.170 -0.151 0.000 0.248 223 I C 1.618 177.732 176.117 -0.005 0.000 1.115 223 I CA 1.151 62.476 61.300 0.042 0.000 1.392 223 I CB 0.216 38.261 38.000 0.075 0.000 1.065 223 I HN 0.229 nan 8.210 nan 0.000 0.418 224 L N -0.126 121.074 121.223 -0.040 0.000 2.353 224 L HA -0.232 4.018 4.340 -0.151 0.000 0.220 224 L C 2.522 179.387 176.870 -0.009 0.000 1.133 224 L CA 0.631 55.422 54.840 -0.081 0.000 0.798 224 L CB -0.811 41.198 42.059 -0.084 0.000 0.922 224 L HN 0.427 nan 8.230 nan 0.000 0.445 225 C N -0.007 119.324 119.300 0.052 0.000 2.432 225 C HA -0.039 4.331 4.460 -0.151 0.000 0.280 225 C C 2.985 178.059 174.990 0.139 0.000 1.353 225 C CA 0.554 59.657 59.018 0.140 0.000 1.766 225 C CB -1.087 26.748 27.740 0.159 0.000 1.924 225 C HN 0.602 nan 8.230 nan 0.000 0.509 226 A N 0.613 123.481 122.820 0.080 0.000 2.172 226 A HA -0.078 4.152 4.320 -0.151 0.000 0.216 226 A C 2.066 179.663 177.584 0.020 0.000 1.154 226 A CA 1.833 53.917 52.037 0.077 0.000 0.701 226 A CB -0.781 18.260 19.000 0.068 0.000 0.789 226 A HN 0.569 nan 8.150 nan 0.000 0.465 227 T N -0.885 113.649 114.554 -0.035 0.000 2.699 227 T HA -0.218 4.042 4.350 -0.151 0.000 0.268 227 T C 1.750 176.384 174.700 -0.111 0.000 1.036 227 T CA 1.956 64.005 62.100 -0.084 0.000 1.147 227 T CB -0.431 68.373 68.868 -0.108 0.000 0.862 227 T HN 0.654 nan 8.240 nan 0.000 0.446 228 C N -0.573 118.613 119.300 -0.191 0.000 2.464 228 C HA 0.175 4.545 4.460 -0.151 0.000 0.348 228 C C 1.169 175.843 174.990 -0.526 0.000 1.367 228 C CA -0.629 58.157 59.018 -0.386 0.000 2.012 228 C CB -0.495 26.963 27.740 -0.471 0.000 2.434 228 C HN 0.528 nan 8.230 nan 0.000 0.536 229 H N 2.721 121.711 119.070 -0.133 0.000 2.855 229 H HA 0.149 4.614 4.556 -0.152 0.000 0.238 229 H C 0.393 175.704 175.328 -0.029 0.000 1.847 229 H CA 0.272 56.257 56.048 -0.104 0.000 1.368 229 H CB -0.870 28.884 29.762 -0.013 0.000 1.758 229 H HN 0.733 nan 8.280 nan 0.000 0.546 230 H N -1.010 118.094 119.070 0.056 0.000 2.508 230 H HA 0.346 4.811 4.556 -0.152 0.000 0.358 230 H C 0.242 175.592 175.328 0.038 0.000 1.212 230 H CA -0.918 55.148 56.048 0.031 0.000 1.356 230 H CB 1.282 31.041 29.762 -0.004 0.000 1.525 230 H HN 0.294 nan 8.280 nan 0.000 0.578 231 R N -0.556 120.062 120.500 0.197 0.000 3.770 231 R HA -0.185 4.064 4.340 -0.151 0.000 0.305 231 R C -0.777 175.575 176.300 0.086 0.000 1.184 231 R CA 0.858 57.013 56.100 0.091 0.000 0.823 231 R CB -2.032 28.289 30.300 0.034 0.000 1.285 231 R HN 0.887 nan 8.270 nan 0.000 0.499 232 S N -1.382 114.374 115.700 0.093 0.000 2.579 232 S HA 0.713 5.092 4.470 -0.151 0.000 0.272 232 S C -2.814 171.818 174.600 0.053 0.000 1.141 232 S CA -1.584 56.654 58.200 0.063 0.000 0.843 232 S CB 2.692 65.930 63.200 0.063 0.000 1.122 232 S HN -0.088 nan 8.310 nan 0.000 0.468 233 P HA 0.200 nan 4.420 nan 0.000 0.266 233 P C -0.563 176.757 177.300 0.033 0.000 1.195 233 P CA -0.265 62.855 63.100 0.032 0.000 0.768 233 P CB 0.193 31.906 31.700 0.022 0.000 0.838 234 L N 1.830 123.076 121.223 0.038 0.000 2.540 234 L HA 0.171 4.420 4.340 -0.151 0.000 0.276 234 L C 0.832 177.713 176.870 0.019 0.000 1.212 234 L CA 0.938 55.800 54.840 0.037 0.000 0.893 234 L CB -0.051 42.034 42.059 0.043 0.000 1.138 234 L HN 0.444 nan 8.230 nan 0.000 0.491 235 S N 2.066 117.770 115.700 0.006 0.000 2.552 235 S HA 0.409 4.788 4.470 -0.151 0.000 0.272 235 S C 0.295 174.876 174.600 -0.032 0.000 1.150 235 S CA -0.744 57.447 58.200 -0.014 0.000 0.849 235 S CB 1.341 64.524 63.200 -0.028 0.000 1.113 235 S HN 0.556 nan 8.310 nan 0.000 0.458 236 L N 1.998 123.205 121.223 -0.027 0.000 2.492 236 L HA 0.174 4.424 4.340 -0.151 0.000 0.223 236 L C 0.727 177.556 176.870 -0.070 0.000 1.132 236 L CA 0.826 55.645 54.840 -0.034 0.000 0.850 236 L CB -0.133 41.916 42.059 -0.016 0.000 0.966 236 L HN 0.830 nan 8.230 nan 0.000 0.454 237 T N -2.075 112.434 114.554 -0.074 0.000 3.410 237 T HA 0.370 4.630 4.350 -0.151 0.000 0.328 237 T C -2.304 172.332 174.700 -0.107 0.000 1.567 237 T CA -1.407 60.638 62.100 -0.091 0.000 1.626 237 T CB 0.423 69.259 68.868 -0.053 0.000 0.939 237 T HN -0.119 nan 8.240 nan 0.000 0.656 238 P HA 0.348 nan 4.420 nan 0.000 0.272 238 P C -2.287 174.960 177.300 -0.088 0.000 1.240 238 P CA -1.078 61.926 63.100 -0.160 0.000 0.791 238 P CB -0.038 31.456 31.700 -0.342 0.000 0.978 239 P HA 0.163 nan 4.420 nan 0.000 0.270 239 P C -0.227 177.103 177.300 0.049 0.000 1.223 239 P CA -0.037 63.071 63.100 0.012 0.000 0.785 239 P CB 0.702 32.415 31.700 0.022 0.000 0.923 240 K N 0.332 120.763 120.400 0.052 0.000 2.202 240 K HA 0.125 4.355 4.320 -0.151 0.000 0.264 240 K C 1.353 177.998 176.600 0.076 0.000 1.010 240 K CA -0.559 55.777 56.287 0.081 0.000 0.940 240 K CB 0.261 32.803 32.500 0.070 0.000 0.983 240 K HN 0.414 nan 8.250 nan 0.000 0.475 241 C N 1.301 120.641 119.300 0.067 0.000 2.403 241 C HA -0.118 4.252 4.460 -0.151 0.000 0.277 241 C C 2.331 177.350 174.990 0.050 0.000 1.248 241 C CA 1.242 60.269 59.018 0.015 0.000 1.762 241 C CB -1.173 26.433 27.740 -0.224 0.000 2.014 241 C HN 1.075 nan 8.230 nan 0.000 0.486 242 G N -0.752 108.062 108.800 0.023 0.000 2.776 242 G HA2 -0.079 3.791 3.960 -0.151 0.000 0.209 242 G HA3 -0.079 3.791 3.960 -0.151 0.000 0.209 242 G C 1.712 176.625 174.900 0.022 0.000 1.145 242 G CA 0.950 46.066 45.100 0.026 0.000 0.791 242 G HN 0.531 nan 8.290 nan 0.000 0.530 243 S N -1.096 114.617 115.700 0.021 0.000 2.436 243 S HA -0.061 4.319 4.470 -0.151 0.000 0.228 243 S C 2.062 176.645 174.600 -0.028 0.000 1.014 243 S CA 1.031 59.232 58.200 0.002 0.000 0.950 243 S CB -0.124 63.081 63.200 0.009 0.000 0.784 243 S HN 0.471 nan 8.310 nan 0.000 0.504 244 C N 0.179 119.449 119.300 -0.051 0.000 2.935 244 C HA 0.372 4.742 4.460 -0.151 0.000 0.308 244 C C 0.419 175.224 174.990 -0.308 0.000 1.263 244 C CA -0.595 58.319 59.018 -0.173 0.000 1.738 244 C CB -0.577 27.025 27.740 -0.231 0.000 2.237 244 C HN 0.484 nan 8.230 nan 0.000 0.600 245 H N 2.082 121.116 119.070 -0.059 0.000 2.623 245 H HA 0.251 4.716 4.556 -0.151 0.000 0.299 245 H C 0.154 175.437 175.328 -0.076 0.000 1.052 245 H CA 0.205 56.203 56.048 -0.082 0.000 1.231 245 H CB 1.031 30.706 29.762 -0.144 0.000 1.389 245 H HN 0.360 nan 8.280 nan 0.000 0.469 246 T N -0.610 113.957 114.554 0.021 0.000 2.898 246 T HA 0.022 4.282 4.350 -0.151 0.000 0.301 246 T C 1.525 176.231 174.700 0.011 0.000 1.049 246 T CA -0.788 61.316 62.100 0.007 0.000 1.095 246 T CB 1.924 70.787 68.868 -0.007 0.000 0.976 246 T HN 0.614 nan 8.240 nan 0.000 0.539 247 K N 0.895 121.299 120.400 0.007 0.000 2.057 247 K HA -0.083 4.147 4.320 -0.151 0.000 0.207 247 K C 0.718 177.320 176.600 0.002 0.000 1.049 247 K CA 1.009 57.299 56.287 0.005 0.000 0.931 247 K CB 0.130 32.636 32.500 0.010 0.000 0.714 247 K HN 0.685 nan 8.250 nan 0.000 0.440 248 E N 0.669 120.870 120.200 0.002 0.000 2.330 248 E HA 0.060 4.320 4.350 -0.151 0.000 0.256 248 E C -0.162 176.439 176.600 0.001 0.000 1.146 248 E CA -0.872 55.529 56.400 0.002 0.000 0.945 248 E CB 0.439 30.139 29.700 0.001 0.000 1.182 248 E HN 0.170 nan 8.360 nan 0.000 0.480 249 I N 1.727 122.298 120.570 0.001 0.000 2.826 249 I HA -0.167 3.913 4.170 -0.151 0.000 0.295 249 I C -0.086 176.029 176.117 -0.003 0.000 1.213 249 I CA 0.676 61.976 61.300 0.000 0.000 1.436 249 I CB -0.041 37.959 38.000 -0.000 0.000 1.348 249 I HN 0.234 nan 8.210 nan 0.000 0.570 250 D N 6.343 126.740 120.400 -0.005 0.000 2.412 250 D HA 0.422 4.971 4.640 -0.151 0.000 0.276 250 D C 0.583 176.874 176.300 -0.014 0.000 1.196 250 D CA 0.044 54.036 54.000 -0.012 0.000 0.905 250 D CB 1.087 41.876 40.800 -0.020 0.000 1.081 250 D HN 0.660 nan 8.370 nan 0.000 0.502 251 A N 2.192 125.005 122.820 -0.011 0.000 2.121 251 A HA 0.117 4.346 4.320 -0.151 0.000 0.218 251 A C 1.975 179.550 177.584 -0.015 0.000 1.154 251 A CA 1.314 53.344 52.037 -0.011 0.000 0.679 251 A CB -0.082 18.913 19.000 -0.009 0.000 0.795 251 A HN 0.503 nan 8.150 nan 0.000 0.458 252 A N -0.890 121.919 122.820 -0.018 0.000 2.119 252 A HA 0.057 4.287 4.320 -0.151 0.000 0.216 252 A C 0.474 178.041 177.584 -0.028 0.000 1.152 252 A CA 0.921 52.945 52.037 -0.022 0.000 0.708 252 A CB 0.054 19.041 19.000 -0.022 0.000 0.805 252 A HN 0.322 nan 8.150 nan 0.000 0.460 253 D N -0.874 119.508 120.400 -0.031 0.000 2.607 253 D HA 0.233 4.782 4.640 -0.151 0.000 0.318 253 D C -2.107 174.175 176.300 -0.029 0.000 1.212 253 D CA -1.174 52.803 54.000 -0.039 0.000 0.861 253 D CB 0.763 41.527 40.800 -0.059 0.000 1.064 253 D HN 0.094 nan 8.370 nan 0.000 0.500 254 P HA -0.110 nan 4.420 nan 0.000 0.217 254 P C 1.588 178.880 177.300 -0.012 0.000 1.148 254 P CA 0.900 63.991 63.100 -0.015 0.000 0.828 254 P CB 0.384 32.075 31.700 -0.015 0.000 0.783 255 G N -1.127 107.662 108.800 -0.019 0.000 2.712 255 G HA2 -0.078 3.791 3.960 -0.151 0.000 0.212 255 G HA3 -0.078 3.791 3.960 -0.151 0.000 0.212 255 G C 0.635 175.536 174.900 0.001 0.000 1.142 255 G CA -0.111 44.979 45.100 -0.016 0.000 0.789 255 G HN 0.254 nan 8.290 nan 0.000 0.535 256 R N 1.500 122.003 120.500 0.005 0.000 2.221 256 R HA 0.300 4.549 4.340 -0.151 0.000 0.327 256 R C -2.405 173.959 176.300 0.107 0.000 1.033 256 R CA -1.613 54.523 56.100 0.060 0.000 0.887 256 R CB 1.050 31.314 30.300 -0.060 0.000 1.057 256 R HN 0.092 nan 8.270 nan 0.000 0.455 257 P HA -0.039 nan 4.420 nan 0.000 0.269 257 P C -0.790 176.573 177.300 0.104 0.000 1.209 257 P CA -0.368 62.773 63.100 0.068 0.000 0.776 257 P CB 0.455 32.139 31.700 -0.026 0.000 0.876 258 N N 2.115 120.831 118.700 0.027 0.000 2.326 258 N HA -0.059 4.590 4.740 -0.151 0.000 0.239 258 N C 0.917 176.390 175.510 -0.062 0.000 1.301 258 N CA -0.351 52.705 53.050 0.011 0.000 0.909 258 N CB -0.294 38.190 38.487 -0.004 0.000 1.156 258 N HN 0.205 nan 8.380 nan 0.000 0.462 259 L N 0.076 121.256 121.223 -0.071 0.000 2.046 259 L HA -0.036 4.214 4.340 -0.151 0.000 0.208 259 L C 2.332 179.056 176.870 -0.242 0.000 1.077 259 L CA 1.639 56.358 54.840 -0.201 0.000 0.747 259 L CB -0.731 41.261 42.059 -0.112 0.000 0.896 259 L HN 0.826 nan 8.230 nan 0.000 0.432 260 M N -1.260 118.271 119.600 -0.116 0.000 2.086 260 M HA -0.205 4.185 4.480 -0.151 0.000 0.261 260 M C 2.119 178.261 176.300 -0.263 0.000 1.067 260 M CA 2.090 57.295 55.300 -0.158 0.000 1.116 260 M CB -0.163 32.341 32.600 -0.160 0.000 1.348 260 M HN 0.349 nan 8.290 nan 0.000 0.407 261 A N 0.072 122.798 122.820 -0.157 0.000 1.969 261 A HA -0.003 4.226 4.320 -0.151 0.000 0.218 261 A C 2.266 179.767 177.584 -0.138 0.000 1.169 261 A CA 1.658 53.646 52.037 -0.082 0.000 0.635 261 A CB -1.028 17.949 19.000 -0.037 0.000 0.810 261 A HN 0.661 nan 8.150 nan 0.000 0.445 262 A N -0.967 121.679 122.820 -0.290 0.000 1.883 262 A HA -0.094 4.136 4.320 -0.151 0.000 0.217 262 A C 2.087 179.451 177.584 -0.366 0.000 1.186 262 A CA 1.685 53.441 52.037 -0.469 0.000 0.624 262 A CB -0.835 17.620 19.000 -0.909 0.000 0.822 262 A HN 0.541 nan 8.150 nan 0.000 0.444 263 Y N -0.375 119.771 120.300 -0.257 0.000 2.145 263 Y HA -0.190 4.269 4.550 -0.151 0.000 0.286 263 Y C 2.472 178.302 175.900 -0.117 0.000 1.145 263 Y CA 1.470 59.431 58.100 -0.232 0.000 1.148 263 Y CB -1.126 37.194 38.460 -0.233 0.000 0.981 263 Y HN 0.529 nan 8.280 nan 0.000 0.507 264 H N -0.798 118.284 119.070 0.020 0.000 2.319 264 H HA -0.170 4.296 4.556 -0.151 0.000 0.299 264 H C 2.198 177.478 175.328 -0.080 0.000 1.092 264 H CA 1.300 57.327 56.048 -0.035 0.000 1.302 264 H CB -0.289 29.466 29.762 -0.011 0.000 1.373 264 H HN 0.228 nan 8.280 nan 0.000 0.497 265 L N 0.275 121.527 121.223 0.048 0.000 2.093 265 L HA -0.160 4.089 4.340 -0.151 0.000 0.208 265 L C 2.580 179.413 176.870 -0.062 0.000 1.085 265 L CA 1.172 56.002 54.840 -0.017 0.000 0.755 265 L CB -0.211 41.828 42.059 -0.032 0.000 0.904 265 L HN 0.377 nan 8.230 nan 0.000 0.435 266 E N -0.443 119.697 120.200 -0.099 0.000 2.051 266 E HA -0.180 4.080 4.350 -0.151 0.000 0.189 266 E C 2.370 178.862 176.600 -0.181 0.000 0.979 266 E CA 1.408 57.726 56.400 -0.136 0.000 0.803 266 E CB 0.069 29.655 29.700 -0.190 0.000 0.761 266 E HN 0.516 nan 8.360 nan 0.000 0.451 267 C N 0.657 119.825 119.300 -0.220 0.000 2.436 267 C HA -0.105 4.264 4.460 -0.151 0.000 0.277 267 C C 2.714 177.416 174.990 -0.480 0.000 1.241 267 C CA 0.766 59.557 59.018 -0.378 0.000 1.721 267 C CB -0.891 26.640 27.740 -0.347 0.000 2.043 267 C HN 0.523 nan 8.230 nan 0.000 0.472 268 M N 1.165 120.606 119.600 -0.265 0.000 2.319 268 M HA 0.007 4.397 4.480 -0.151 0.000 0.265 268 M C 2.355 178.611 176.300 -0.074 0.000 1.068 268 M CA 1.605 56.812 55.300 -0.155 0.000 1.118 268 M CB -0.685 31.865 32.600 -0.083 0.000 1.395 268 M HN 0.621 nan 8.290 nan 0.000 0.435 269 G N -0.230 108.521 108.800 -0.082 0.000 2.418 269 G HA2 -0.241 3.628 3.960 -0.151 0.000 0.217 269 G HA3 -0.241 3.628 3.960 -0.151 0.000 0.217 269 G C 1.680 176.573 174.900 -0.012 0.000 1.158 269 G CA 1.010 46.088 45.100 -0.037 0.000 0.771 269 G HN 0.541 nan 8.290 nan 0.000 0.545 270 C N 0.057 119.335 119.300 -0.036 0.000 2.457 270 C HA 0.076 4.446 4.460 -0.151 0.000 0.278 270 C C 2.503 177.572 174.990 0.132 0.000 1.309 270 C CA 1.152 60.190 59.018 0.033 0.000 1.735 270 C CB -1.332 26.425 27.740 0.028 0.000 1.992 270 C HN 0.625 nan 8.230 nan 0.000 0.493 271 H N 0.045 119.124 119.070 0.015 0.000 2.352 271 H HA -0.177 4.287 4.556 -0.152 0.000 0.299 271 H C 2.347 177.675 175.328 0.001 0.000 1.097 271 H CA 1.809 57.863 56.048 0.011 0.000 1.311 271 H CB -0.014 29.750 29.762 0.004 0.000 1.377 271 H HN 0.514 nan 8.280 nan 0.000 0.504 272 K N 0.618 121.095 120.400 0.129 0.000 2.025 272 K HA -0.100 4.130 4.320 -0.151 0.000 0.207 272 K C 2.536 179.167 176.600 0.051 0.000 1.049 272 K CA 1.146 57.471 56.287 0.064 0.000 0.933 272 K CB -0.235 32.288 32.500 0.038 0.000 0.714 272 K HN 0.258 nan 8.250 nan 0.000 0.438 273 G N 1.635 110.468 108.800 0.054 0.000 2.469 273 G HA2 -0.258 3.611 3.960 -0.151 0.000 0.219 273 G HA3 -0.258 3.611 3.960 -0.151 0.000 0.219 273 G C 1.310 176.240 174.900 0.050 0.000 1.150 273 G CA 1.384 46.514 45.100 0.050 0.000 0.763 273 G HN 0.547 nan 8.290 nan 0.000 0.561 274 M N -1.721 117.913 119.600 0.057 0.000 2.576 274 M HA 0.747 5.136 4.480 -0.151 0.000 0.322 274 M C 0.813 177.127 176.300 0.023 0.000 1.184 274 M CA 0.064 55.390 55.300 0.043 0.000 0.967 274 M CB 0.712 33.342 32.600 0.050 0.000 1.372 274 M HN 0.465 nan 8.290 nan 0.000 0.509 275 A N 0.642 123.475 122.820 0.022 0.000 2.560 275 A HA -0.078 4.152 4.320 -0.151 0.000 0.299 275 A C 0.011 177.582 177.584 -0.022 0.000 1.484 275 A CA 0.537 52.576 52.037 0.004 0.000 0.749 275 A CB -2.443 16.557 19.000 0.000 0.000 1.072 275 A HN 0.531 nan 8.150 nan 0.000 0.426 276 V N 0.126 120.019 119.914 -0.036 0.000 2.521 276 V HA 0.267 4.297 4.120 -0.151 0.000 0.286 276 V C 1.720 177.747 176.094 -0.112 0.000 1.034 276 V CA 0.773 63.004 62.300 -0.114 0.000 1.045 276 V CB 0.927 32.594 31.823 -0.259 0.000 0.974 276 V HN 1.195 nan 8.190 nan 0.000 0.480 277 A N 5.671 128.430 122.820 -0.102 0.000 1.968 277 A HA 0.075 4.304 4.320 -0.151 0.000 0.217 277 A C 1.259 178.789 177.584 -0.089 0.000 1.169 277 A CA 0.840 52.831 52.037 -0.077 0.000 0.638 277 A CB 0.063 19.027 19.000 -0.061 0.000 0.812 277 A HN 0.705 nan 8.150 nan 0.000 0.446 278 R N 0.140 120.564 120.500 -0.128 0.000 2.522 278 R HA 0.366 4.615 4.340 -0.151 0.000 0.283 278 R C -3.268 172.927 176.300 -0.176 0.000 1.074 278 R CA -1.482 54.548 56.100 -0.117 0.000 0.925 278 R CB 1.810 32.061 30.300 -0.082 0.000 1.205 278 R HN 0.122 nan 8.270 nan 0.000 0.436 279 P HA 0.280 nan 4.420 nan 0.000 0.282 279 P C -0.800 176.467 177.300 -0.055 0.000 1.249 279 P CA -0.504 62.551 63.100 -0.075 0.000 0.806 279 P CB 1.123 32.803 31.700 -0.033 0.000 0.984 280 R N 1.151 121.626 120.500 -0.041 0.000 2.707 280 R HA 0.072 4.322 4.340 -0.151 0.000 0.270 280 R C 0.792 177.080 176.300 -0.021 0.000 1.083 280 R CA -0.443 55.643 56.100 -0.024 0.000 1.182 280 R CB 0.232 30.516 30.300 -0.026 0.000 1.084 280 R HN 0.445 nan 8.270 nan 0.000 0.528 281 D N 0.315 120.704 120.400 -0.018 0.000 2.264 281 D HA -0.101 4.449 4.640 -0.151 0.000 0.208 281 D C 1.464 177.719 176.300 -0.076 0.000 0.966 281 D CA 1.502 55.471 54.000 -0.051 0.000 0.864 281 D CB 0.040 40.812 40.800 -0.045 0.000 0.933 281 D HN 0.622 nan 8.370 nan 0.000 0.499 282 T N -2.326 112.198 114.554 -0.049 0.000 3.081 282 T HA -0.035 4.224 4.350 -0.151 0.000 0.250 282 T C 0.660 175.339 174.700 -0.036 0.000 1.100 282 T CA -0.349 61.727 62.100 -0.040 0.000 1.038 282 T CB 0.242 69.097 68.868 -0.021 0.000 0.962 282 T HN -0.159 nan 8.240 nan 0.000 0.516 283 D N 0.830 121.201 120.400 -0.048 0.000 2.352 283 D HA 0.160 4.710 4.640 -0.151 0.000 0.245 283 D C 0.292 176.540 176.300 -0.086 0.000 1.224 283 D CA -0.719 53.253 54.000 -0.047 0.000 0.879 283 D CB 0.434 41.206 40.800 -0.047 0.000 1.057 283 D HN 0.230 nan 8.370 nan 0.000 0.491 284 C N 2.560 121.834 119.300 -0.045 0.000 2.754 284 C HA 0.100 4.470 4.460 -0.151 0.000 0.276 284 C C 1.982 176.927 174.990 -0.076 0.000 1.264 284 C CA 0.433 59.407 59.018 -0.073 0.000 1.700 284 C CB -1.172 26.599 27.740 0.051 0.000 1.885 284 C HN 0.786 nan 8.230 nan 0.000 0.607 285 T N -4.822 109.719 114.554 -0.020 0.000 2.959 285 T HA -0.015 4.245 4.350 -0.151 0.000 0.254 285 T C 1.446 176.130 174.700 -0.028 0.000 1.003 285 T CA 0.708 62.844 62.100 0.059 0.000 0.950 285 T CB -0.423 68.532 68.868 0.145 0.000 1.090 285 T HN 0.208 nan 8.240 nan 0.000 0.503 286 T N 1.513 116.020 114.554 -0.078 0.000 2.788 286 T HA -0.054 4.206 4.350 -0.151 0.000 0.268 286 T C 1.888 176.533 174.700 -0.091 0.000 1.044 286 T CA 1.397 63.461 62.100 -0.059 0.000 1.139 286 T CB -0.661 68.178 68.868 -0.047 0.000 0.867 286 T HN 0.510 nan 8.240 nan 0.000 0.454 287 C N 0.997 120.156 119.300 -0.235 0.000 2.514 287 C HA 0.122 4.492 4.460 -0.151 0.000 0.271 287 C C 0.354 175.208 174.990 -0.227 0.000 1.399 287 C CA -0.230 58.631 59.018 -0.261 0.000 1.765 287 C CB -1.250 26.248 27.740 -0.403 0.000 1.893 287 C HN 0.762 nan 8.230 nan 0.000 0.531 288 H N -1.980 117.066 119.070 -0.040 0.000 3.222 288 H HA 0.344 4.810 4.556 -0.150 0.000 0.315 288 H C -0.821 174.567 175.328 0.099 0.000 1.116 288 H CA -0.746 55.301 56.048 -0.002 0.000 1.511 288 H CB -0.256 29.476 29.762 -0.051 0.000 2.059 288 H HN -0.005 nan 8.280 nan 0.000 0.420 289 K N 2.296 122.855 120.400 0.264 0.000 2.485 289 K HA 0.437 4.667 4.320 -0.151 0.000 0.277 289 K C 0.291 177.091 176.600 0.333 0.000 0.990 289 K CA 0.151 56.583 56.287 0.241 0.000 0.994 289 K CB 0.369 32.953 32.500 0.140 0.000 0.906 289 K HN 0.820 nan 8.250 nan 0.000 0.488 290 A N 3.008 126.000 122.820 0.287 0.000 2.540 290 A HA 0.290 4.520 4.320 -0.151 0.000 0.239 290 A C 0.082 177.661 177.584 -0.009 0.000 1.061 290 A CA 0.338 52.434 52.037 0.098 0.000 0.758 290 A CB 0.087 19.107 19.000 0.035 0.000 0.991 290 A HN 0.860 nan 8.150 nan 0.000 0.502 291 A N 2.023 124.763 122.820 -0.133 0.000 2.366 291 A HA 0.595 4.824 4.320 -0.151 0.000 0.249 291 A C 1.084 178.630 177.584 -0.063 0.000 1.084 291 A CA 0.132 52.122 52.037 -0.079 0.000 0.794 291 A CB -0.265 18.666 19.000 -0.115 0.000 1.034 291 A HN 2.262 nan 8.150 nan 0.000 0.491 292 A N 0.000 122.799 122.820 -0.034 0.000 2.254 292 A HA 0.000 4.230 4.320 -0.151 0.000 0.244 292 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 292 A CB 0.000 18.991 19.000 -0.014 0.000 0.831 292 A HN 0.000 nan 8.150 nan 0.000 0.486