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 2vus_1_E DATA FIRST_RESID 3 DATA SEQUENCE QQKKTIAVVN ATGRQAASLI RVAAAVGHHV RAQVHSLKGL IAEELQAIPN DATA SEQUENCE VTLFQGPLLN NVPLMDTLFE GAHLAFINTT SQAGDEIAIG KDLADAAKRA DATA SEQUENCE GTIQHYIYSS MPDHSLYGPW PAVPMWAPKF TVENYVRQLG LPSTFVYAGI DATA SEQUENCE YNNNFTSLPY PLFQMELMPD GTFEWHAPFD PDIPLPWLDA EHDVGPALLQ DATA SEQUENCE IFKDGPQKWN GHRIALTFET LSPVQVCAAF SRALNRRVTY VQVPKVEIKV DATA SEQUENCE NIPVGYREQL EAIEVVFGEH KAPYFPLPEF SXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXRVTDEAR KLWSGWRDME EYAREVFPIE EEANGLDWML 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.002 176.000 0.004 0.000 1.003 3 Q CA 0.000 55.820 55.803 0.029 0.000 1.022 3 Q CB 0.000 28.745 28.738 0.012 0.000 1.108 4 Q N 2.611 122.400 119.800 -0.019 0.000 2.311 4 Q HA 0.180 4.520 4.340 -0.000 0.000 0.272 4 Q C -1.150 174.819 176.000 -0.052 0.000 1.012 4 Q CA 0.346 56.118 55.803 -0.052 0.000 0.891 4 Q CB 0.868 29.563 28.738 -0.071 0.000 1.201 4 Q HN 0.045 nan 8.270 nan 0.000 0.391 5 K N 3.131 123.456 120.400 -0.125 0.000 2.436 5 K HA 0.045 4.365 4.320 -0.000 0.000 0.282 5 K C -0.223 176.374 176.600 -0.005 0.000 1.044 5 K CA 0.398 56.553 56.287 -0.220 0.000 1.028 5 K CB 0.123 32.353 32.500 -0.450 0.000 0.919 5 K HN 0.449 nan 8.250 nan 0.000 0.474 6 K N 0.959 121.510 120.400 0.251 0.000 2.168 6 K HA 0.318 4.638 4.320 -0.000 0.000 0.239 6 K C -0.043 176.687 176.600 0.217 0.000 0.999 6 K CA -0.732 55.671 56.287 0.194 0.000 0.900 6 K CB 1.018 33.595 32.500 0.128 0.000 1.111 6 K HN 0.309 nan 8.250 nan 0.000 0.452 7 T N 1.914 116.615 114.554 0.245 0.000 2.794 7 T HA 0.326 4.676 4.350 -0.000 0.000 0.296 7 T C 0.113 174.825 174.700 0.020 0.000 0.949 7 T CA -0.281 61.883 62.100 0.107 0.000 1.101 7 T CB -0.003 68.885 68.868 0.032 0.000 0.905 7 T HN 0.270 nan 8.240 nan 0.000 0.516 8 I N 2.386 122.953 120.570 -0.005 0.000 2.441 8 I HA 0.645 4.815 4.170 -0.000 0.000 0.295 8 I C 0.222 176.338 176.117 -0.001 0.000 0.994 8 I CA -1.208 60.047 61.300 -0.075 0.000 1.144 8 I CB 1.643 39.545 38.000 -0.163 0.000 1.314 8 I HN 0.567 nan 8.210 nan 0.000 0.445 9 A N 6.178 129.009 122.820 0.019 0.000 2.318 9 A HA 0.847 5.167 4.320 -0.000 0.000 0.324 9 A C -0.501 177.090 177.584 0.011 0.000 1.170 9 A CA -0.487 51.544 52.037 -0.010 0.000 0.810 9 A CB 1.308 20.265 19.000 -0.071 0.000 1.198 9 A HN 0.662 nan 8.150 nan 0.000 0.484 10 V N 0.546 120.457 119.914 -0.005 0.000 3.114 10 V HA 0.914 5.034 4.120 -0.000 0.000 0.308 10 V C -0.237 175.855 176.094 -0.004 0.000 1.168 10 V CA -0.450 61.874 62.300 0.039 0.000 1.015 10 V CB 1.091 32.990 31.823 0.127 0.000 1.050 10 V HN 1.513 nan 8.190 nan 0.000 0.433 11 V N -0.898 119.022 119.914 0.010 0.000 3.158 11 V HA 0.683 4.803 4.120 -0.000 0.000 0.315 11 V C 0.274 176.390 176.094 0.037 0.000 1.148 11 V CA -0.817 61.483 62.300 -0.001 0.000 1.042 11 V CB 1.521 33.344 31.823 0.001 0.000 1.101 11 V HN 1.122 nan 8.190 nan 0.000 0.448 12 N N 0.102 118.819 118.700 0.029 0.000 2.686 12 N HA -0.243 4.497 4.740 -0.000 0.000 0.261 12 N C 1.250 176.807 175.510 0.079 0.000 1.001 12 N CA 0.940 54.043 53.050 0.088 0.000 0.764 12 N CB -0.734 37.836 38.487 0.139 0.000 0.898 12 N HN 1.292 nan 8.380 nan 0.000 0.544 13 A N 0.359 123.205 122.820 0.044 0.000 1.948 13 A HA -0.230 4.090 4.320 -0.000 0.000 0.220 13 A C 2.253 179.859 177.584 0.038 0.000 1.177 13 A CA 2.351 54.410 52.037 0.037 0.000 0.636 13 A CB -0.570 18.433 19.000 0.005 0.000 0.815 13 A HN 0.672 nan 8.150 nan 0.000 0.449 14 T N -2.548 112.033 114.554 0.045 0.000 3.085 14 T HA 0.297 4.647 4.350 -0.000 0.000 0.263 14 T C 1.051 175.774 174.700 0.039 0.000 1.127 14 T CA 0.496 62.618 62.100 0.037 0.000 1.103 14 T CB -0.589 68.306 68.868 0.044 0.000 0.921 14 T HN 0.543 nan 8.240 nan 0.000 0.510 15 G N 0.739 109.575 108.800 0.061 0.000 2.544 15 G HA2 0.272 4.232 3.960 -0.000 0.000 0.242 15 G HA3 0.272 4.232 3.960 -0.000 0.000 0.242 15 G C 0.692 175.605 174.900 0.021 0.000 1.247 15 G CA -0.761 44.376 45.100 0.061 0.000 0.840 15 G HN 0.343 nan 8.290 nan 0.000 0.578 16 R N 0.327 120.800 120.500 -0.045 0.000 2.091 16 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 16 R C 2.783 179.029 176.300 -0.090 0.000 1.136 16 R CA 2.071 58.081 56.100 -0.149 0.000 0.959 16 R CB -0.167 29.872 30.300 -0.435 0.000 0.856 16 R HN 0.719 nan 8.270 nan 0.000 0.437 17 Q N -0.141 119.671 119.800 0.020 0.000 2.050 17 Q HA -0.131 4.209 4.340 -0.000 0.000 0.202 17 Q C 2.263 178.277 176.000 0.022 0.000 0.980 17 Q CA 1.611 57.458 55.803 0.073 0.000 0.840 17 Q CB -0.180 28.739 28.738 0.301 0.000 0.898 17 Q HN 0.381 nan 8.270 nan 0.000 0.424 18 A N 1.312 124.215 122.820 0.137 0.000 1.855 18 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 18 A C 2.379 179.975 177.584 0.019 0.000 1.191 18 A CA 1.567 53.679 52.037 0.126 0.000 0.613 18 A CB -1.021 18.077 19.000 0.164 0.000 0.829 18 A HN 0.393 nan 8.150 nan 0.000 0.442 19 A N -0.716 122.107 122.820 0.006 0.000 1.917 19 A HA -0.202 4.118 4.320 -0.000 0.000 0.219 19 A C 2.498 180.053 177.584 -0.048 0.000 1.182 19 A CA 2.478 54.504 52.037 -0.019 0.000 0.633 19 A CB -1.068 17.918 19.000 -0.022 0.000 0.819 19 A HN 0.571 nan 8.150 nan 0.000 0.448 20 S N -1.065 114.593 115.700 -0.071 0.000 2.368 20 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 20 S C 1.905 176.430 174.600 -0.125 0.000 1.030 20 S CA 1.513 59.653 58.200 -0.100 0.000 0.999 20 S CB -0.414 62.720 63.200 -0.110 0.000 0.844 20 S HN 0.547 nan 8.310 nan 0.000 0.459 21 L N 1.676 122.812 121.223 -0.144 0.000 2.072 21 L HA 0.147 4.487 4.340 -0.000 0.000 0.205 21 L C 1.993 178.816 176.870 -0.078 0.000 1.079 21 L CA 1.610 56.359 54.840 -0.151 0.000 0.752 21 L CB -0.638 41.297 42.059 -0.207 0.000 0.906 21 L HN 0.382 nan 8.230 nan 0.000 0.436 22 I N -0.527 120.016 120.570 -0.046 0.000 2.163 22 I HA -0.315 3.855 4.170 -0.000 0.000 0.243 22 I C 2.650 178.751 176.117 -0.027 0.000 1.085 22 I CA 1.368 62.654 61.300 -0.023 0.000 1.347 22 I CB -0.497 37.496 38.000 -0.013 0.000 1.044 22 I HN 0.294 nan 8.210 nan 0.000 0.408 23 R N 0.659 121.133 120.500 -0.042 0.000 2.083 23 R HA -0.153 4.187 4.340 -0.000 0.000 0.237 23 R C 2.359 178.632 176.300 -0.045 0.000 1.137 23 R CA 2.058 58.132 56.100 -0.044 0.000 0.951 23 R CB -0.847 29.419 30.300 -0.056 0.000 0.851 23 R HN 0.419 nan 8.270 nan 0.000 0.434 24 V N -1.222 118.652 119.914 -0.066 0.000 2.307 24 V HA -0.080 4.040 4.120 -0.000 0.000 0.245 24 V C 2.433 178.525 176.094 -0.002 0.000 1.045 24 V CA 1.673 63.933 62.300 -0.067 0.000 1.024 24 V CB -1.165 30.579 31.823 -0.131 0.000 0.651 24 V HN 0.262 nan 8.190 nan 0.000 0.449 25 A N 1.031 123.860 122.820 0.016 0.000 1.865 25 A HA -0.012 4.308 4.320 -0.000 0.000 0.217 25 A C 2.533 180.218 177.584 0.169 0.000 1.191 25 A CA 2.818 54.928 52.037 0.122 0.000 0.623 25 A CB -1.269 17.735 19.000 0.007 0.000 0.826 25 A HN 0.956 nan 8.150 nan 0.000 0.444 26 A N -0.162 122.705 122.820 0.079 0.000 1.883 26 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 26 A C 2.538 180.146 177.584 0.040 0.000 1.186 26 A CA 2.409 54.482 52.037 0.060 0.000 0.624 26 A CB -1.140 17.868 19.000 0.014 0.000 0.822 26 A HN 1.153 nan 8.150 nan 0.000 0.444 27 A N -0.621 122.210 122.820 0.018 0.000 1.908 27 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 27 A C 2.059 179.644 177.584 0.001 0.000 1.181 27 A CA 1.906 53.943 52.037 -0.001 0.000 0.627 27 A CB -0.926 18.063 19.000 -0.018 0.000 0.818 27 A HN 0.542 nan 8.150 nan 0.000 0.445 28 V N -1.094 118.831 119.914 0.019 0.000 3.380 28 V HA 0.247 4.367 4.120 -0.000 0.000 0.268 28 V C 1.731 177.773 176.094 -0.087 0.000 1.168 28 V CA 1.166 63.458 62.300 -0.014 0.000 1.156 28 V CB -0.798 31.039 31.823 0.025 0.000 0.785 28 V HN 1.158 nan 8.190 nan 0.000 0.487 29 G N -1.190 107.580 108.800 -0.050 0.000 2.175 29 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.182 29 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.182 29 G C 0.022 174.890 174.900 -0.053 0.000 1.003 29 G CA -0.374 44.686 45.100 -0.067 0.000 0.666 29 G HN 0.526 nan 8.290 nan 0.000 0.506 30 H N 0.460 119.575 119.070 0.075 0.000 2.551 30 H HA 0.370 4.926 4.556 -0.000 0.000 0.358 30 H C 0.098 175.551 175.328 0.208 0.000 1.151 30 H CA 0.094 56.192 56.048 0.084 0.000 1.374 30 H CB 0.572 30.350 29.762 0.028 0.000 1.473 30 H HN 0.417 nan 8.280 nan 0.000 0.574 31 H N 0.488 119.635 119.070 0.129 0.000 2.473 31 H HA 0.304 4.860 4.556 -0.000 0.000 0.327 31 H C -0.391 174.967 175.328 0.050 0.000 1.105 31 H CA -0.798 55.289 56.048 0.065 0.000 1.280 31 H CB 1.430 31.225 29.762 0.055 0.000 1.450 31 H HN 0.127 nan 8.280 nan 0.000 0.492 32 V N 4.206 124.189 119.914 0.115 0.000 2.555 32 V HA 0.343 4.463 4.120 -0.000 0.000 0.302 32 V C -0.089 176.024 176.094 0.030 0.000 1.038 32 V CA -0.807 61.528 62.300 0.057 0.000 0.887 32 V CB 1.772 33.608 31.823 0.021 0.000 0.991 32 V HN 0.766 nan 8.190 nan 0.000 0.434 33 R N 3.010 123.541 120.500 0.051 0.000 2.388 33 R HA 0.806 5.146 4.340 -0.000 0.000 0.314 33 R C -0.623 175.721 176.300 0.073 0.000 0.959 33 R CA -0.272 55.892 56.100 0.106 0.000 0.851 33 R CB 1.957 32.366 30.300 0.181 0.000 1.168 33 R HN 0.829 nan 8.270 nan 0.000 0.472 34 A N 2.241 125.083 122.820 0.036 0.000 2.435 34 A HA 0.408 4.728 4.320 -0.000 0.000 0.304 34 A C -1.229 176.385 177.584 0.050 0.000 1.064 34 A CA -0.713 51.338 52.037 0.023 0.000 0.727 34 A CB 1.999 20.991 19.000 -0.013 0.000 1.284 34 A HN 0.492 nan 8.150 nan 0.000 0.415 35 Q N 1.184 120.997 119.800 0.021 0.000 2.256 35 Q HA 0.616 4.956 4.340 -0.000 0.000 0.257 35 Q C -1.106 174.848 176.000 -0.076 0.000 0.936 35 Q CA -0.402 55.396 55.803 -0.009 0.000 0.903 35 Q CB 1.536 30.236 28.738 -0.063 0.000 1.263 35 Q HN 1.177 nan 8.270 nan 0.000 0.440 36 V N 1.403 121.258 119.914 -0.099 0.000 2.876 36 V HA 0.439 4.559 4.120 -0.000 0.000 0.312 36 V C 0.647 176.647 176.094 -0.157 0.000 1.085 36 V CA -0.735 61.508 62.300 -0.096 0.000 0.945 36 V CB 1.778 33.582 31.823 -0.030 0.000 1.017 36 V HN 0.912 nan 8.190 nan 0.000 0.428 37 H N 1.139 120.224 119.070 0.025 0.000 2.448 37 H HA 0.302 4.858 4.556 -0.000 0.000 0.292 37 H C 0.838 176.177 175.328 0.020 0.000 1.035 37 H CA 1.409 57.471 56.048 0.024 0.000 1.349 37 H CB 0.989 30.764 29.762 0.023 0.000 1.425 37 H HN 0.730 nan 8.280 nan 0.000 0.539 38 S N -0.312 115.453 115.700 0.110 0.000 2.533 38 S HA 0.190 4.660 4.470 -0.000 0.000 0.271 38 S C -0.016 174.604 174.600 0.033 0.000 1.143 38 S CA -0.645 57.593 58.200 0.064 0.000 0.891 38 S CB 1.326 64.565 63.200 0.065 0.000 1.105 38 S HN 0.029 nan 8.310 nan 0.000 0.468 39 L N 3.052 124.285 121.223 0.017 0.000 2.599 39 L HA 0.343 4.683 4.340 -0.000 0.000 0.230 39 L C 0.836 177.709 176.870 0.004 0.000 1.141 39 L CA 0.841 55.681 54.840 0.001 0.000 0.877 39 L CB -0.353 41.701 42.059 -0.009 0.000 1.009 39 L HN 0.629 nan 8.230 nan 0.000 0.447 40 K N 0.343 120.751 120.400 0.014 0.000 2.227 40 K HA 0.597 4.917 4.320 -0.000 0.000 0.280 40 K C -0.292 176.318 176.600 0.017 0.000 1.041 40 K CA 0.255 56.550 56.287 0.013 0.000 0.905 40 K CB 1.012 33.522 32.500 0.016 0.000 1.068 40 K HN 0.098 nan 8.250 nan 0.000 0.470 41 G N 2.513 111.320 108.800 0.013 0.000 2.317 41 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.445 41 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.445 41 G C -0.265 174.641 174.900 0.010 0.000 1.486 41 G CA -0.320 44.789 45.100 0.015 0.000 0.991 41 G HN 0.541 nan 8.290 nan 0.000 0.660 42 L N 1.505 122.735 121.223 0.012 0.000 1.943 42 L HA 0.003 4.343 4.340 -0.000 0.000 0.215 42 L C 2.967 179.839 176.870 0.003 0.000 1.074 42 L CA 2.259 57.103 54.840 0.007 0.000 0.759 42 L CB -0.570 41.496 42.059 0.011 0.000 0.888 42 L HN 0.693 nan 8.230 nan 0.000 0.433 43 I N 0.270 120.844 120.570 0.006 0.000 2.113 43 I HA -0.366 3.804 4.170 -0.000 0.000 0.242 43 I C 2.746 178.861 176.117 -0.004 0.000 1.064 43 I CA 1.799 63.100 61.300 0.002 0.000 1.320 43 I CB -2.138 35.866 38.000 0.007 0.000 1.028 43 I HN 0.453 nan 8.210 nan 0.000 0.406 44 A N 0.352 123.172 122.820 0.000 0.000 1.873 44 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 44 A C 2.309 179.882 177.584 -0.018 0.000 1.193 44 A CA 2.182 54.215 52.037 -0.007 0.000 0.629 44 A CB -0.762 18.239 19.000 0.001 0.000 0.826 44 A HN 0.399 nan 8.150 nan 0.000 0.447 45 E N -0.132 120.060 120.200 -0.013 0.000 2.085 45 E HA -0.221 4.129 4.350 -0.000 0.000 0.194 45 E C 2.035 178.621 176.600 -0.023 0.000 0.994 45 E CA 1.750 58.139 56.400 -0.018 0.000 0.801 45 E CB -0.240 29.453 29.700 -0.012 0.000 0.743 45 E HN 0.866 nan 8.360 nan 0.000 0.453 46 E N 0.222 120.410 120.200 -0.019 0.000 2.017 46 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 46 E C 2.093 178.675 176.600 -0.030 0.000 0.997 46 E CA 1.429 57.816 56.400 -0.023 0.000 0.804 46 E CB -0.627 29.062 29.700 -0.018 0.000 0.757 46 E HN 0.274 nan 8.360 nan 0.000 0.448 47 L N 0.623 121.828 121.223 -0.030 0.000 2.129 47 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 47 L C 2.942 179.780 176.870 -0.053 0.000 1.087 47 L CA 1.574 56.391 54.840 -0.038 0.000 0.757 47 L CB -0.616 41.422 42.059 -0.034 0.000 0.896 47 L HN 0.285 nan 8.230 nan 0.000 0.434 48 Q N 0.450 120.218 119.800 -0.053 0.000 2.084 48 Q HA -0.166 4.174 4.340 -0.000 0.000 0.202 48 Q C 2.232 178.195 176.000 -0.061 0.000 0.978 48 Q CA 2.003 57.766 55.803 -0.066 0.000 0.844 48 Q CB -0.224 28.480 28.738 -0.057 0.000 0.898 48 Q HN 0.423 nan 8.270 nan 0.000 0.426 49 A N 0.820 123.611 122.820 -0.048 0.000 1.851 49 A HA -0.056 4.264 4.320 -0.000 0.000 0.216 49 A C 0.934 178.490 177.584 -0.048 0.000 1.195 49 A CA 0.952 52.963 52.037 -0.044 0.000 0.622 49 A CB -1.009 17.970 19.000 -0.034 0.000 0.831 49 A HN 0.482 nan 8.150 nan 0.000 0.444 50 I N 1.210 121.752 120.570 -0.046 0.000 3.114 50 I HA -0.125 4.045 4.170 -0.000 0.000 0.320 50 I C -1.288 174.793 176.117 -0.059 0.000 1.230 50 I CA -0.745 60.528 61.300 -0.046 0.000 1.440 50 I CB 0.002 37.977 38.000 -0.042 0.000 1.334 50 I HN 0.188 nan 8.210 nan 0.000 0.532 51 P HA -0.237 nan 4.420 nan 0.000 0.207 51 P C 0.441 177.678 177.300 -0.106 0.000 1.115 51 P CA 1.753 64.810 63.100 -0.073 0.000 0.956 51 P CB 0.015 31.680 31.700 -0.059 0.000 0.774 52 N N -1.004 117.626 118.700 -0.117 0.000 2.482 52 N HA 0.121 4.861 4.740 -0.000 0.000 0.220 52 N C -0.856 174.566 175.510 -0.147 0.000 1.255 52 N CA -0.388 52.543 53.050 -0.199 0.000 0.850 52 N CB -0.156 38.195 38.487 -0.228 0.000 1.127 52 N HN -0.038 nan 8.380 nan 0.000 0.475 53 V N 0.807 120.650 119.914 -0.117 0.000 2.417 53 V HA 0.255 4.375 4.120 -0.000 0.000 0.291 53 V C 0.115 176.117 176.094 -0.154 0.000 1.024 53 V CA -0.556 61.681 62.300 -0.104 0.000 0.861 53 V CB 1.745 33.520 31.823 -0.080 0.000 0.985 53 V HN 0.031 nan 8.190 nan 0.000 0.436 54 T N 6.710 121.149 114.554 -0.191 0.000 2.779 54 T HA 0.649 4.999 4.350 -0.000 0.000 0.280 54 T C -0.308 174.066 174.700 -0.544 0.000 0.987 54 T CA -0.311 61.579 62.100 -0.349 0.000 0.966 54 T CB 0.953 69.627 68.868 -0.324 0.000 0.933 54 T HN 0.321 nan 8.240 nan 0.000 0.442 55 L N 2.887 123.750 121.223 -0.600 0.000 2.344 55 L HA 0.662 5.002 4.340 -0.000 0.000 0.272 55 L C -1.007 175.370 176.870 -0.821 0.000 1.035 55 L CA -0.947 53.570 54.840 -0.537 0.000 0.807 55 L CB 1.093 42.997 42.059 -0.259 0.000 1.237 55 L HN 0.578 nan 8.230 nan 0.000 0.442 56 F N 0.713 120.624 119.950 -0.064 0.000 2.610 56 F HA 0.282 4.809 4.527 -0.000 0.000 0.355 56 F C 0.141 175.897 175.800 -0.073 0.000 1.140 56 F CA -0.527 57.433 58.000 -0.066 0.000 1.037 56 F CB 1.331 40.283 39.000 -0.080 0.000 1.287 56 F HN 0.393 nan 8.300 nan 0.000 0.457 57 Q N 2.443 122.289 119.800 0.077 0.000 2.296 57 Q HA 0.584 4.924 4.340 -0.000 0.000 0.263 57 Q C 0.014 176.035 176.000 0.035 0.000 1.026 57 Q CA 0.015 55.836 55.803 0.029 0.000 0.912 57 Q CB 0.864 29.613 28.738 0.018 0.000 1.198 57 Q HN 0.971 nan 8.270 nan 0.000 0.407 58 G N 4.128 112.926 108.800 -0.003 0.000 2.338 58 G HA2 0.219 4.179 3.960 -0.000 0.000 0.295 58 G HA3 0.219 4.179 3.960 -0.000 0.000 0.295 58 G C -3.219 171.662 174.900 -0.033 0.000 1.461 58 G CA -0.890 44.212 45.100 0.004 0.000 0.817 58 G HN 0.476 nan 8.290 nan 0.000 0.556 59 P HA 0.388 nan 4.420 nan 0.000 0.276 59 P C 0.462 177.788 177.300 0.044 0.000 1.261 59 P CA -0.520 62.644 63.100 0.107 0.000 0.800 59 P CB 1.799 33.576 31.700 0.128 0.000 1.066 60 L N -0.674 120.613 121.223 0.107 0.000 2.556 60 L HA 0.159 4.499 4.340 -0.000 0.000 0.226 60 L C 1.115 178.030 176.870 0.074 0.000 1.089 60 L CA -0.118 54.764 54.840 0.070 0.000 0.864 60 L CB -0.062 42.056 42.059 0.098 0.000 1.067 60 L HN 0.260 nan 8.230 nan 0.000 0.477 61 L N 1.212 122.487 121.223 0.087 0.000 2.313 61 L HA 0.183 4.523 4.340 -0.000 0.000 0.282 61 L C 0.412 177.307 176.870 0.042 0.000 1.092 61 L CA 0.366 55.242 54.840 0.061 0.000 0.831 61 L CB -0.280 41.816 42.059 0.061 0.000 1.159 61 L HN 0.234 nan 8.230 nan 0.000 0.442 62 N N 3.187 121.905 118.700 0.030 0.000 2.725 62 N HA -0.271 4.469 4.740 -0.000 0.000 0.251 62 N C -0.448 175.074 175.510 0.020 0.000 1.031 62 N CA 0.684 53.746 53.050 0.021 0.000 0.720 62 N CB -0.906 37.592 38.487 0.019 0.000 0.930 62 N HN 0.644 nan 8.380 nan 0.000 0.543 63 N N 0.247 118.959 118.700 0.021 0.000 2.687 63 N HA 0.123 4.863 4.740 -0.000 0.000 0.275 63 N C 0.677 176.193 175.510 0.010 0.000 1.789 63 N CA -0.231 52.827 53.050 0.013 0.000 0.806 63 N CB 0.421 38.915 38.487 0.013 0.000 1.256 63 N HN 0.132 nan 8.380 nan 0.000 0.500 64 V N -1.079 118.844 119.914 0.015 0.000 2.720 64 V HA 0.145 4.265 4.120 -0.000 0.000 0.256 64 V C -1.151 174.947 176.094 0.007 0.000 1.082 64 V CA 0.865 63.179 62.300 0.023 0.000 1.101 64 V CB -1.083 30.754 31.823 0.024 0.000 0.693 64 V HN 0.199 nan 8.190 nan 0.000 0.479 65 P HA -0.063 nan 4.420 nan 0.000 0.216 65 P C 2.137 179.392 177.300 -0.074 0.000 1.153 65 P CA 1.427 64.508 63.100 -0.032 0.000 0.844 65 P CB -0.035 31.649 31.700 -0.027 0.000 0.787 66 L N -1.259 119.915 121.223 -0.081 0.000 2.017 66 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 66 L C 2.233 178.991 176.870 -0.187 0.000 1.073 66 L CA 1.856 56.605 54.840 -0.150 0.000 0.745 66 L CB -0.570 41.431 42.059 -0.096 0.000 0.894 66 L HN -0.087 nan 8.230 nan 0.000 0.432 67 M N -0.685 118.863 119.600 -0.087 0.000 2.106 67 M HA -0.259 4.221 4.480 -0.000 0.000 0.259 67 M C 1.782 178.095 176.300 0.021 0.000 1.068 67 M CA 1.833 57.108 55.300 -0.042 0.000 1.100 67 M CB -0.850 31.830 32.600 0.132 0.000 1.351 67 M HN 0.257 nan 8.290 nan 0.000 0.404 68 D N 0.275 120.696 120.400 0.035 0.000 2.097 68 D HA -0.111 4.529 4.640 -0.000 0.000 0.195 68 D C 2.032 178.308 176.300 -0.041 0.000 0.989 68 D CA 1.627 55.661 54.000 0.056 0.000 0.827 68 D CB -0.369 40.440 40.800 0.015 0.000 0.966 68 D HN 0.310 nan 8.370 nan 0.000 0.456 69 T N 1.249 115.692 114.554 -0.185 0.000 2.708 69 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 69 T C 1.940 176.387 174.700 -0.422 0.000 1.037 69 T CA 0.563 62.463 62.100 -0.333 0.000 1.146 69 T CB -0.425 68.110 68.868 -0.554 0.000 0.865 69 T HN 0.028 nan 8.240 nan 0.000 0.435 70 L N 0.850 121.768 121.223 -0.508 0.000 1.997 70 L HA -0.124 4.216 4.340 -0.000 0.000 0.216 70 L C 1.705 178.355 176.870 -0.367 0.000 1.074 70 L CA 1.946 56.483 54.840 -0.505 0.000 0.763 70 L CB -0.850 40.815 42.059 -0.657 0.000 0.890 70 L HN 0.237 nan 8.230 nan 0.000 0.434 71 F N -0.140 119.778 119.950 -0.053 0.000 2.802 71 F HA 0.099 4.626 4.527 -0.000 0.000 0.300 71 F C 1.116 176.889 175.800 -0.045 0.000 1.168 71 F CA -0.255 57.732 58.000 -0.022 0.000 1.433 71 F CB -0.810 38.197 39.000 0.011 0.000 1.115 71 F HN 0.125 nan 8.300 nan 0.000 0.582 72 E N 0.458 120.696 120.200 0.063 0.000 2.406 72 E HA 0.242 4.592 4.350 -0.000 0.000 0.258 72 E C 1.275 177.877 176.600 0.004 0.000 1.043 72 E CA 0.599 57.015 56.400 0.027 0.000 0.929 72 E CB 0.004 29.698 29.700 -0.010 0.000 0.969 72 E HN 0.437 nan 8.360 nan 0.000 0.462 73 G N 2.661 111.443 108.800 -0.030 0.000 2.148 73 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.254 73 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.254 73 G C 0.271 174.982 174.900 -0.314 0.000 0.981 73 G CA 0.050 45.077 45.100 -0.121 0.000 0.670 73 G HN 0.723 nan 8.290 nan 0.000 0.528 74 A N -0.094 122.616 122.820 -0.183 0.000 2.331 74 A HA 0.716 5.036 4.320 -0.000 0.000 0.283 74 A C 0.933 178.368 177.584 -0.250 0.000 1.142 74 A CA 0.118 52.053 52.037 -0.171 0.000 0.812 74 A CB 0.336 19.392 19.000 0.093 0.000 1.074 74 A HN 0.437 nan 8.150 nan 0.000 0.497 75 H N 1.929 121.030 119.070 0.051 0.000 2.729 75 H HA 0.336 4.892 4.556 -0.000 0.000 0.263 75 H C -0.125 175.210 175.328 0.012 0.000 0.961 75 H CA 0.520 56.588 56.048 0.033 0.000 1.217 75 H CB 0.301 30.067 29.762 0.006 0.000 1.447 75 H HN 0.490 nan 8.280 nan 0.000 0.496 76 L N 0.012 121.248 121.223 0.022 0.000 2.327 76 L HA 0.757 5.097 4.340 -0.000 0.000 0.258 76 L C -0.728 176.106 176.870 -0.060 0.000 1.024 76 L CA -1.217 53.530 54.840 -0.155 0.000 0.825 76 L CB 2.606 44.209 42.059 -0.760 0.000 1.386 76 L HN -0.019 nan 8.230 nan 0.000 0.417 77 A N 1.206 124.046 122.820 0.032 0.000 2.547 77 A HA 0.718 5.038 4.320 -0.000 0.000 0.297 77 A C -1.981 175.720 177.584 0.195 0.000 1.056 77 A CA -0.325 51.774 52.037 0.102 0.000 0.688 77 A CB 1.614 20.689 19.000 0.123 0.000 1.282 77 A HN 0.570 nan 8.150 nan 0.000 0.400 78 F N 3.947 123.924 119.950 0.044 0.000 2.496 78 F HA 0.681 5.208 4.527 -0.000 0.000 0.341 78 F C -1.280 174.497 175.800 -0.039 0.000 1.134 78 F CA -0.818 57.189 58.000 0.011 0.000 0.968 78 F CB 0.926 39.964 39.000 0.064 0.000 1.205 78 F HN 0.385 nan 8.300 nan 0.000 0.436 79 I N 5.075 125.156 120.570 -0.816 0.000 2.362 79 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 79 I C -0.931 174.798 176.117 -0.646 0.000 0.994 79 I CA -0.689 60.321 61.300 -0.484 0.000 1.158 79 I CB 1.394 39.366 38.000 -0.047 0.000 1.315 79 I HN 0.602 nan 8.210 nan 0.000 0.451 80 N N 4.530 122.991 118.700 -0.399 0.000 2.531 80 N HA 0.397 5.137 4.740 -0.000 0.000 0.268 80 N C -0.432 175.068 175.510 -0.016 0.000 1.023 80 N CA -0.318 52.584 53.050 -0.247 0.000 0.896 80 N CB 1.211 39.651 38.487 -0.079 0.000 1.233 80 N HN 0.704 nan 8.380 nan 0.000 0.512 81 T N -0.193 114.393 114.554 0.053 0.000 2.923 81 T HA 0.797 5.147 4.350 -0.000 0.000 0.281 81 T C 0.327 175.104 174.700 0.128 0.000 0.995 81 T CA -0.517 61.667 62.100 0.140 0.000 0.985 81 T CB 1.480 70.483 68.868 0.225 0.000 1.114 81 T HN 0.492 nan 8.240 nan 0.000 0.548 82 T N -2.832 111.803 114.554 0.135 0.000 2.787 82 T HA 0.506 4.856 4.350 -0.000 0.000 0.297 82 T C 0.950 175.712 174.700 0.103 0.000 1.221 82 T CA -0.128 62.044 62.100 0.119 0.000 1.006 82 T CB 1.259 70.184 68.868 0.096 0.000 1.328 82 T HN 0.838 nan 8.240 nan 0.000 0.509 83 S N -0.396 115.358 115.700 0.090 0.000 2.528 83 S HA 0.015 4.485 4.470 -0.000 0.000 0.219 83 S C 1.676 176.298 174.600 0.036 0.000 0.985 83 S CA 0.055 58.298 58.200 0.071 0.000 0.914 83 S CB -0.537 62.711 63.200 0.079 0.000 0.776 83 S HN 0.722 nan 8.310 nan 0.000 0.526 84 Q N 1.577 121.385 119.800 0.013 0.000 2.061 84 Q HA -0.029 4.311 4.340 -0.000 0.000 0.204 84 Q C 2.541 178.504 176.000 -0.062 0.000 0.984 84 Q CA 1.663 57.443 55.803 -0.038 0.000 0.846 84 Q CB -0.563 28.129 28.738 -0.076 0.000 0.902 84 Q HN 0.768 nan 8.270 nan 0.000 0.421 85 A N 0.174 122.961 122.820 -0.055 0.000 1.972 85 A HA 0.149 4.469 4.320 -0.000 0.000 0.219 85 A C 1.191 178.785 177.584 0.017 0.000 1.169 85 A CA 1.619 53.635 52.037 -0.036 0.000 0.635 85 A CB -0.282 18.769 19.000 0.085 0.000 0.810 85 A HN 0.509 nan 8.150 nan 0.000 0.446 86 G N -1.270 107.547 108.800 0.029 0.000 2.470 86 G HA2 0.220 4.180 3.960 -0.000 0.000 0.145 86 G HA3 0.220 4.180 3.960 -0.000 0.000 0.145 86 G C -1.585 173.341 174.900 0.043 0.000 1.223 86 G CA -0.044 45.075 45.100 0.033 0.000 1.058 86 G HN 0.241 nan 8.290 nan 0.000 0.469 87 D N 0.579 121.003 120.400 0.040 0.000 2.339 87 D HA 0.407 5.047 4.640 -0.000 0.000 0.256 87 D C 1.302 177.634 176.300 0.053 0.000 1.214 87 D CA 0.187 54.212 54.000 0.042 0.000 0.877 87 D CB 1.186 42.001 40.800 0.026 0.000 1.111 87 D HN 0.421 nan 8.370 nan 0.000 0.478 88 E N 2.617 122.860 120.200 0.072 0.000 2.051 88 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 88 E C 1.873 178.515 176.600 0.071 0.000 0.991 88 E CA 0.776 57.234 56.400 0.097 0.000 0.799 88 E CB 0.089 29.870 29.700 0.135 0.000 0.748 88 E HN 0.652 nan 8.360 nan 0.000 0.449 89 I N 0.860 121.457 120.570 0.044 0.000 2.264 89 I HA -0.284 3.886 4.170 -0.000 0.000 0.248 89 I C 2.442 178.516 176.117 -0.073 0.000 1.111 89 I CA 0.987 62.279 61.300 -0.013 0.000 1.382 89 I CB -0.231 37.761 38.000 -0.013 0.000 1.060 89 I HN 0.104 nan 8.210 nan 0.000 0.418 90 A N 0.892 123.686 122.820 -0.044 0.000 1.872 90 A HA -0.085 4.235 4.320 -0.000 0.000 0.214 90 A C 2.278 179.835 177.584 -0.046 0.000 1.187 90 A CA 1.144 53.142 52.037 -0.065 0.000 0.614 90 A CB -0.679 18.303 19.000 -0.031 0.000 0.826 90 A HN 0.307 nan 8.150 nan 0.000 0.442 91 I N -0.023 120.550 120.570 0.006 0.000 2.163 91 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 91 I C 2.713 178.855 176.117 0.042 0.000 1.085 91 I CA 1.288 62.613 61.300 0.041 0.000 1.347 91 I CB -0.591 37.457 38.000 0.080 0.000 1.044 91 I HN 0.393 nan 8.210 nan 0.000 0.408 92 G N 0.566 109.385 108.800 0.033 0.000 2.442 92 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 92 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 92 G C 1.757 176.605 174.900 -0.086 0.000 1.141 92 G CA 0.696 45.802 45.100 0.009 0.000 0.763 92 G HN 0.325 nan 8.290 nan 0.000 0.554 93 K N -0.012 120.265 120.400 -0.206 0.000 2.062 93 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 93 K C 2.111 178.594 176.600 -0.195 0.000 1.051 93 K CA 1.050 57.079 56.287 -0.430 0.000 0.941 93 K CB -0.067 31.986 32.500 -0.744 0.000 0.719 93 K HN 0.085 nan 8.250 nan 0.000 0.440 94 D N 1.210 121.554 120.400 -0.093 0.000 2.144 94 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 94 D C 1.900 178.247 176.300 0.078 0.000 0.984 94 D CA 0.927 54.924 54.000 -0.005 0.000 0.834 94 D CB -0.101 40.708 40.800 0.015 0.000 0.955 94 D HN 0.092 nan 8.370 nan 0.000 0.465 95 L N 0.482 121.785 121.223 0.134 0.000 2.017 95 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 95 L C 2.512 179.487 176.870 0.175 0.000 1.073 95 L CA 1.199 56.220 54.840 0.302 0.000 0.745 95 L CB -0.428 41.854 42.059 0.372 0.000 0.894 95 L HN -0.019 nan 8.230 nan 0.000 0.432 96 A N -0.258 122.598 122.820 0.060 0.000 1.933 96 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 96 A C 1.909 179.425 177.584 -0.114 0.000 1.175 96 A CA 1.964 53.923 52.037 -0.130 0.000 0.628 96 A CB -0.472 18.519 19.000 -0.016 0.000 0.814 96 A HN 0.376 nan 8.150 nan 0.000 0.444 97 D N 0.071 120.476 120.400 0.007 0.000 2.117 97 D HA -0.018 4.622 4.640 -0.000 0.000 0.198 97 D C 2.276 178.540 176.300 -0.060 0.000 0.982 97 D CA 1.471 55.474 54.000 0.005 0.000 0.828 97 D CB -0.465 40.361 40.800 0.042 0.000 0.967 97 D HN 0.417 nan 8.370 nan 0.000 0.464 98 A N 1.355 124.152 122.820 -0.037 0.000 1.877 98 A HA -0.054 4.266 4.320 -0.000 0.000 0.216 98 A C 2.359 179.754 177.584 -0.315 0.000 1.186 98 A CA 2.335 54.363 52.037 -0.016 0.000 0.620 98 A CB -0.877 18.296 19.000 0.289 0.000 0.822 98 A HN 0.222 nan 8.150 nan 0.000 0.443 99 A N -0.207 122.130 122.820 -0.804 0.000 1.903 99 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 99 A C 2.175 179.505 177.584 -0.423 0.000 1.191 99 A CA 2.326 53.732 52.037 -1.052 0.000 0.638 99 A CB -0.551 17.968 19.000 -0.802 0.000 0.823 99 A HN 0.564 nan 8.150 nan 0.000 0.451 100 K N -0.833 119.391 120.400 -0.293 0.000 2.057 100 K HA -0.094 4.226 4.320 -0.000 0.000 0.206 100 K C 2.298 178.832 176.600 -0.111 0.000 1.050 100 K CA 1.149 57.332 56.287 -0.172 0.000 0.935 100 K CB -0.166 32.244 32.500 -0.150 0.000 0.715 100 K HN 0.414 nan 8.250 nan 0.000 0.439 101 R N -0.212 120.231 120.500 -0.096 0.000 2.152 101 R HA -0.072 4.268 4.340 -0.000 0.000 0.232 101 R C 2.157 178.439 176.300 -0.030 0.000 1.117 101 R CA 0.987 57.059 56.100 -0.046 0.000 0.981 101 R CB -0.141 30.146 30.300 -0.021 0.000 0.870 101 R HN 0.222 nan 8.270 nan 0.000 0.451 102 A N -0.010 122.783 122.820 -0.044 0.000 2.014 102 A HA 0.039 4.359 4.320 -0.000 0.000 0.218 102 A C 1.779 179.360 177.584 -0.004 0.000 1.163 102 A CA 1.253 53.290 52.037 -0.000 0.000 0.652 102 A CB -0.438 18.585 19.000 0.039 0.000 0.808 102 A HN 0.455 nan 8.150 nan 0.000 0.449 103 G N -1.442 107.343 108.800 -0.026 0.000 2.196 103 G HA2 -0.370 3.589 3.960 -0.000 0.000 0.268 103 G HA3 -0.370 3.589 3.960 -0.000 0.000 0.268 103 G C 0.921 175.833 174.900 0.019 0.000 0.975 103 G CA 1.846 46.941 45.100 -0.009 0.000 0.648 103 G HN 1.418 nan 8.290 nan 0.000 0.538 104 T N -1.863 112.709 114.554 0.031 0.000 3.054 104 T HA 0.565 4.915 4.350 -0.000 0.000 0.255 104 T C 0.771 175.535 174.700 0.107 0.000 1.035 104 T CA -0.289 61.856 62.100 0.074 0.000 0.941 104 T CB 0.535 69.435 68.868 0.054 0.000 1.026 104 T HN 0.232 nan 8.240 nan 0.000 0.533 105 I N 2.952 123.569 120.570 0.079 0.000 2.379 105 I HA 0.246 4.416 4.170 -0.000 0.000 0.290 105 I C 1.108 177.311 176.117 0.144 0.000 1.063 105 I CA 0.138 61.514 61.300 0.126 0.000 1.351 105 I CB 0.880 38.953 38.000 0.121 0.000 1.410 105 I HN 0.334 nan 8.210 nan 0.000 0.505 106 Q N 4.165 124.075 119.800 0.182 0.000 2.339 106 Q HA 0.114 4.454 4.340 -0.000 0.000 0.205 106 Q C 0.212 176.355 176.000 0.238 0.000 0.925 106 Q CA 0.668 56.570 55.803 0.165 0.000 0.898 106 Q CB 0.597 29.420 28.738 0.142 0.000 1.013 106 Q HN 0.608 nan 8.270 nan 0.000 0.504 107 H N -0.624 118.574 119.070 0.213 0.000 3.108 107 H HA 0.205 4.761 4.556 -0.000 0.000 0.329 107 H C -2.034 173.531 175.328 0.395 0.000 0.978 107 H CA -0.855 55.380 56.048 0.312 0.000 1.413 107 H CB 1.090 31.116 29.762 0.440 0.000 1.670 107 H HN 0.040 nan 8.280 nan 0.000 0.512 108 Y N 6.904 127.422 120.300 0.363 0.000 2.402 108 Y HA 0.373 4.923 4.550 -0.000 0.000 0.332 108 Y C -1.142 174.819 175.900 0.102 0.000 0.960 108 Y CA -0.737 57.491 58.100 0.213 0.000 1.228 108 Y CB 0.301 38.827 38.460 0.110 0.000 1.120 108 Y HN 0.498 nan 8.280 nan 0.000 0.491 109 I N 7.368 127.924 120.570 -0.023 0.000 2.315 109 I HA 0.166 4.336 4.170 -0.000 0.000 0.291 109 I C -1.154 174.879 176.117 -0.141 0.000 1.006 109 I CA -0.859 60.382 61.300 -0.099 0.000 1.265 109 I CB 0.842 38.749 38.000 -0.155 0.000 1.387 109 I HN 0.544 nan 8.210 nan 0.000 0.475 110 Y N 5.901 126.125 120.300 -0.126 0.000 2.364 110 Y HA 0.343 4.893 4.550 -0.000 0.000 0.340 110 Y C 0.141 176.058 175.900 0.028 0.000 0.975 110 Y CA -0.762 57.323 58.100 -0.026 0.000 1.089 110 Y CB 1.873 40.569 38.460 0.393 0.000 1.192 110 Y HN 0.497 nan 8.280 nan 0.000 0.454 111 S N 5.023 120.246 115.700 -0.795 0.000 2.405 111 S HA 0.413 4.883 4.470 -0.000 0.000 0.291 111 S C -0.386 173.724 174.600 -0.817 0.000 1.137 111 S CA -0.229 57.632 58.200 -0.564 0.000 1.061 111 S CB -0.822 62.166 63.200 -0.353 0.000 1.001 111 S HN 0.754 nan 8.310 nan 0.000 0.507 112 S N 5.571 120.916 115.700 -0.592 0.000 2.747 112 S HA 0.844 5.314 4.470 -0.000 0.000 0.300 112 S C -0.513 173.614 174.600 -0.788 0.000 1.121 112 S CA -0.949 56.923 58.200 -0.547 0.000 0.995 112 S CB 1.137 64.176 63.200 -0.268 0.000 1.113 112 S HN 0.603 nan 8.310 nan 0.000 0.547 113 M N 0.271 119.635 119.600 -0.393 0.000 2.664 113 M HA 0.572 5.052 4.480 -0.000 0.000 0.279 113 M C -3.058 173.399 176.300 0.261 0.000 1.275 113 M CA -2.005 53.217 55.300 -0.130 0.000 0.829 113 M CB 1.331 33.878 32.600 -0.088 0.000 1.727 113 M HN 0.407 nan 8.290 nan 0.000 0.459 114 P HA 0.231 nan 4.420 nan 0.000 0.276 114 P C -0.958 176.559 177.300 0.362 0.000 1.244 114 P CA -0.084 63.186 63.100 0.282 0.000 0.801 114 P CB 0.545 32.311 31.700 0.110 0.000 1.006 115 D N 0.178 120.742 120.400 0.274 0.000 2.479 115 D HA 0.120 4.760 4.640 -0.000 0.000 0.247 115 D C 0.752 177.238 176.300 0.310 0.000 1.119 115 D CA -0.302 53.867 54.000 0.281 0.000 0.922 115 D CB -0.317 40.584 40.800 0.169 0.000 1.014 115 D HN 0.296 nan 8.370 nan 0.000 0.510 116 H N 0.685 119.977 119.070 0.371 0.000 2.431 116 H HA -0.199 4.357 4.556 -0.000 0.000 0.297 116 H C 2.127 177.683 175.328 0.380 0.000 1.115 116 H CA 2.274 58.606 56.048 0.472 0.000 1.277 116 H CB 0.314 30.287 29.762 0.351 0.000 1.372 116 H HN 0.404 nan 8.280 nan 0.000 0.516 117 S N -0.077 115.784 115.700 0.268 0.000 2.465 117 S HA -0.124 4.346 4.470 -0.000 0.000 0.241 117 S C 1.802 176.321 174.600 -0.136 0.000 1.000 117 S CA 1.054 59.295 58.200 0.068 0.000 0.964 117 S CB -0.329 62.898 63.200 0.046 0.000 0.763 117 S HN 0.410 nan 8.310 nan 0.000 0.512 118 L N -1.125 119.918 121.223 -0.300 0.000 2.558 118 L HA 0.230 4.570 4.340 -0.000 0.000 0.225 118 L C 1.022 177.366 176.870 -0.877 0.000 1.128 118 L CA 0.507 54.966 54.840 -0.636 0.000 0.868 118 L CB -0.273 41.260 42.059 -0.876 0.000 1.006 118 L HN 0.325 nan 8.230 nan 0.000 0.454 119 Y N -0.508 119.714 120.300 -0.131 0.000 2.500 119 Y HA 0.527 5.077 4.550 -0.000 0.000 0.246 119 Y C 1.065 176.662 175.900 -0.506 0.000 1.146 119 Y CA -0.383 57.621 58.100 -0.161 0.000 1.230 119 Y CB 0.985 39.463 38.460 0.031 0.000 1.214 119 Y HN -0.007 nan 8.280 nan 0.000 0.526 120 G N 0.077 108.389 108.800 -0.813 0.000 2.356 120 G HA2 0.243 4.203 3.960 -0.000 0.000 0.294 120 G HA3 0.243 4.203 3.960 -0.000 0.000 0.294 120 G C -3.012 171.096 174.900 -1.321 0.000 1.423 120 G CA -1.189 42.968 45.100 -1.571 0.000 0.806 120 G HN -0.319 nan 8.290 nan 0.000 0.527 121 P HA 0.169 nan 4.420 nan 0.000 0.231 121 P C -0.874 176.062 177.300 -0.606 0.000 1.756 121 P CA 0.214 62.912 63.100 -0.669 0.000 0.990 121 P CB -0.355 31.069 31.700 -0.461 0.000 1.973 122 W N 1.512 122.693 121.300 -0.198 0.000 2.975 122 W HA 0.403 5.063 4.660 -0.000 0.000 0.342 122 W C -2.216 174.262 176.519 -0.068 0.000 1.168 122 W CA -2.609 54.618 57.345 -0.198 0.000 1.141 122 W CB 0.493 29.878 29.460 -0.125 0.000 1.445 122 W HN -0.018 nan 8.180 nan 0.000 0.560 123 P HA 0.360 nan 4.420 nan 0.000 0.276 123 P C -0.549 176.837 177.300 0.142 0.000 1.244 123 P CA -0.173 62.997 63.100 0.117 0.000 0.801 123 P CB 1.145 32.885 31.700 0.066 0.000 1.006 124 A N 1.953 124.846 122.820 0.122 0.000 2.354 124 A HA 0.344 4.664 4.320 -0.000 0.000 0.269 124 A C 0.053 177.690 177.584 0.087 0.000 1.109 124 A CA -0.501 51.634 52.037 0.162 0.000 0.800 124 A CB 0.036 19.122 19.000 0.144 0.000 1.045 124 A HN 0.358 nan 8.150 nan 0.000 0.489 125 V N 5.799 125.778 119.914 0.108 0.000 2.339 125 V HA 0.158 4.278 4.120 -0.000 0.000 0.261 125 V C -1.099 174.970 176.094 -0.042 0.000 1.058 125 V CA -0.834 61.399 62.300 -0.111 0.000 0.897 125 V CB 0.769 32.345 31.823 -0.412 0.000 1.052 125 V HN 0.921 nan 8.190 nan 0.000 0.480 126 P HA -0.276 nan 4.420 nan 0.000 0.225 126 P C 1.204 178.540 177.300 0.060 0.000 1.154 126 P CA 1.922 65.032 63.100 0.017 0.000 0.885 126 P CB 0.266 31.958 31.700 -0.012 0.000 0.785 127 M N -4.308 115.298 119.600 0.010 0.000 2.428 127 M HA 0.058 4.538 4.480 -0.000 0.000 0.239 127 M C 1.303 177.821 176.300 0.364 0.000 1.121 127 M CA 0.425 55.806 55.300 0.134 0.000 1.019 127 M CB -0.006 32.659 32.600 0.109 0.000 1.485 127 M HN -0.022 nan 8.290 nan 0.000 0.484 128 W N 0.002 121.388 121.300 0.143 0.000 3.411 128 W HA 0.388 5.048 4.660 -0.000 0.000 0.247 128 W C 2.495 179.127 176.519 0.190 0.000 0.941 128 W CA 0.422 57.864 57.345 0.162 0.000 2.293 128 W CB -1.547 28.024 29.460 0.185 0.000 1.210 128 W HN 0.101 nan 8.180 nan 0.000 0.584 129 A N 1.604 124.711 122.820 0.478 0.000 1.957 129 A HA -0.278 4.042 4.320 -0.000 0.000 0.224 129 A C -0.079 177.712 177.584 0.345 0.000 1.287 129 A CA 3.162 55.426 52.037 0.379 0.000 0.682 129 A CB -2.243 16.935 19.000 0.296 0.000 0.833 129 A HN 0.210 nan 8.150 nan 0.000 0.482 130 P HA -0.200 nan 4.420 nan 0.000 0.216 130 P C 1.148 178.591 177.300 0.239 0.000 1.154 130 P CA 1.872 65.102 63.100 0.217 0.000 0.865 130 P CB -0.144 31.662 31.700 0.176 0.000 0.789 131 K N -1.899 118.678 120.400 0.296 0.000 2.152 131 K HA -0.186 4.134 4.320 -0.000 0.000 0.206 131 K C 1.964 178.780 176.600 0.359 0.000 1.048 131 K CA 1.216 57.722 56.287 0.365 0.000 0.933 131 K CB -0.740 31.931 32.500 0.285 0.000 0.721 131 K HN 0.136 nan 8.250 nan 0.000 0.447 132 F N 2.232 122.285 119.950 0.173 0.000 2.171 132 F HA -0.196 4.331 4.527 -0.000 0.000 0.300 132 F C 2.068 177.907 175.800 0.065 0.000 1.090 132 F CA 1.459 59.531 58.000 0.120 0.000 1.293 132 F CB -0.550 38.547 39.000 0.162 0.000 1.013 132 F HN -0.103 nan 8.300 nan 0.000 0.486 133 T N -0.059 114.472 114.554 -0.040 0.000 2.788 133 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 133 T C 2.215 176.827 174.700 -0.147 0.000 1.044 133 T CA 1.558 63.572 62.100 -0.144 0.000 1.139 133 T CB -0.538 68.325 68.868 -0.009 0.000 0.867 133 T HN 0.126 nan 8.240 nan 0.000 0.454 134 V N 1.269 121.127 119.914 -0.094 0.000 2.427 134 V HA -0.131 3.989 4.120 -0.000 0.000 0.248 134 V C 2.482 178.407 176.094 -0.282 0.000 1.051 134 V CA 1.608 63.791 62.300 -0.195 0.000 1.048 134 V CB -0.520 31.110 31.823 -0.323 0.000 0.666 134 V HN 0.543 nan 8.190 nan 0.000 0.456 135 E N 0.782 120.823 120.200 -0.266 0.000 2.038 135 E HA -0.273 4.077 4.350 -0.000 0.000 0.195 135 E C 2.018 178.352 176.600 -0.443 0.000 1.000 135 E CA 2.006 58.143 56.400 -0.438 0.000 0.803 135 E CB -0.196 29.194 29.700 -0.515 0.000 0.750 135 E HN 0.750 nan 8.360 nan 0.000 0.448 136 N N -1.022 117.406 118.700 -0.454 0.000 2.223 136 N HA -0.184 4.556 4.740 -0.000 0.000 0.185 136 N C 1.728 177.130 175.510 -0.180 0.000 1.016 136 N CA 0.935 53.779 53.050 -0.343 0.000 0.863 136 N CB -0.174 38.057 38.487 -0.427 0.000 0.983 136 N HN 0.222 nan 8.380 nan 0.000 0.429 137 Y N 1.473 121.635 120.300 -0.230 0.000 2.242 137 Y HA -0.145 4.405 4.550 -0.000 0.000 0.291 137 Y C 2.154 177.966 175.900 -0.147 0.000 1.137 137 Y CA 0.911 58.909 58.100 -0.169 0.000 1.181 137 Y CB -0.230 38.129 38.460 -0.168 0.000 0.989 137 Y HN -0.183 nan 8.280 nan 0.000 0.527 138 V N 0.605 120.498 119.914 -0.035 0.000 2.287 138 V HA -0.363 3.757 4.120 -0.000 0.000 0.248 138 V C 2.363 178.429 176.094 -0.048 0.000 1.053 138 V CA 2.415 64.689 62.300 -0.045 0.000 1.027 138 V CB -0.554 31.396 31.823 0.211 0.000 0.646 138 V HN 0.350 nan 8.190 nan 0.000 0.447 139 R N -0.520 119.999 120.500 0.031 0.000 2.081 139 R HA -0.200 4.140 4.340 -0.000 0.000 0.235 139 R C 2.440 178.678 176.300 -0.102 0.000 1.131 139 R CA 1.651 57.768 56.100 0.028 0.000 0.960 139 R CB -0.376 29.939 30.300 0.024 0.000 0.856 139 R HN 0.584 nan 8.270 nan 0.000 0.436 140 Q N 0.756 120.429 119.800 -0.213 0.000 2.226 140 Q HA -0.129 4.210 4.340 -0.000 0.000 0.204 140 Q C 1.652 177.463 176.000 -0.315 0.000 0.975 140 Q CA 1.122 56.758 55.803 -0.278 0.000 0.866 140 Q CB 0.116 28.624 28.738 -0.385 0.000 0.915 140 Q HN 0.399 nan 8.270 nan 0.000 0.440 141 L N -1.230 119.771 121.223 -0.369 0.000 2.492 141 L HA 0.140 4.480 4.340 -0.000 0.000 0.223 141 L C 1.333 178.095 176.870 -0.180 0.000 1.132 141 L CA 0.578 55.237 54.840 -0.302 0.000 0.850 141 L CB 0.040 41.900 42.059 -0.331 0.000 0.966 141 L HN 0.513 nan 8.230 nan 0.000 0.454 142 G N 0.543 109.260 108.800 -0.139 0.000 2.157 142 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.248 142 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.248 142 G C 0.261 175.123 174.900 -0.063 0.000 0.979 142 G CA -0.326 44.726 45.100 -0.081 0.000 0.650 142 G HN 0.207 nan 8.290 nan 0.000 0.529 143 L N 2.324 123.489 121.223 -0.096 0.000 2.513 143 L HA 0.233 4.573 4.340 -0.000 0.000 0.272 143 L C -1.214 175.660 176.870 0.007 0.000 1.187 143 L CA -1.368 53.421 54.840 -0.084 0.000 0.895 143 L CB 0.332 42.256 42.059 -0.226 0.000 1.147 143 L HN 0.017 nan 8.230 nan 0.000 0.483 144 P HA 0.017 nan 4.420 nan 0.000 0.264 144 P C -0.740 176.671 177.300 0.185 0.000 1.236 144 P CA 0.067 63.221 63.100 0.089 0.000 0.811 144 P CB 0.426 32.171 31.700 0.074 0.000 0.840 145 S N 2.264 118.049 115.700 0.142 0.000 2.667 145 S HA 0.831 5.301 4.470 -0.000 0.000 0.292 145 S C -0.580 174.010 174.600 -0.016 0.000 1.126 145 S CA -0.632 57.619 58.200 0.086 0.000 0.881 145 S CB 1.812 64.940 63.200 -0.121 0.000 1.132 145 S HN 0.278 nan 8.310 nan 0.000 0.492 146 T N 1.341 115.749 114.554 -0.242 0.000 2.956 146 T HA 0.605 4.955 4.350 -0.000 0.000 0.312 146 T C -1.769 172.654 174.700 -0.462 0.000 1.151 146 T CA -0.386 61.623 62.100 -0.152 0.000 1.024 146 T CB 0.700 69.638 68.868 0.116 0.000 1.140 146 T HN 0.496 nan 8.240 nan 0.000 0.473 147 F N 2.011 122.114 119.950 0.255 0.000 2.449 147 F HA 0.558 5.085 4.527 -0.000 0.000 0.342 147 F C 0.255 176.164 175.800 0.182 0.000 1.127 147 F CA -1.187 56.945 58.000 0.220 0.000 0.975 147 F CB 1.520 40.703 39.000 0.304 0.000 1.146 147 F HN 0.347 nan 8.300 nan 0.000 0.444 148 V N 0.901 120.921 119.914 0.177 0.000 2.370 148 V HA 0.474 4.594 4.120 -0.000 0.000 0.279 148 V C -1.129 174.941 176.094 -0.040 0.000 1.029 148 V CA -0.929 61.421 62.300 0.084 0.000 0.870 148 V CB 0.648 32.481 31.823 0.017 0.000 0.984 148 V HN 0.656 nan 8.190 nan 0.000 0.451 149 Y N 3.899 124.069 120.300 -0.216 0.000 2.518 149 Y HA 0.664 5.214 4.550 -0.000 0.000 0.344 149 Y C 1.041 176.761 175.900 -0.299 0.000 0.982 149 Y CA -0.225 57.639 58.100 -0.394 0.000 1.234 149 Y CB 1.173 39.076 38.460 -0.928 0.000 1.114 149 Y HN 0.968 nan 8.280 nan 0.000 0.515 150 A N 3.137 125.944 122.820 -0.021 0.000 2.450 150 A HA 0.515 4.835 4.320 -0.000 0.000 0.255 150 A C 0.855 178.495 177.584 0.094 0.000 1.096 150 A CA 0.176 52.225 52.037 0.019 0.000 0.778 150 A CB -0.077 18.911 19.000 -0.019 0.000 1.031 150 A HN 0.835 nan 8.150 nan 0.000 0.494 151 G N 0.879 109.666 108.800 -0.022 0.000 2.588 151 G HA2 0.475 4.435 3.960 -0.000 0.000 0.281 151 G HA3 0.475 4.435 3.960 -0.000 0.000 0.281 151 G C 0.138 174.706 174.900 -0.555 0.000 1.236 151 G CA -0.990 43.898 45.100 -0.353 0.000 0.969 151 G HN 0.794 nan 8.290 nan 0.000 0.504 152 I N 0.439 120.447 120.570 -0.938 0.000 2.741 152 I HA -0.059 4.111 4.170 -0.000 0.000 0.288 152 I C -0.263 175.604 176.117 -0.416 0.000 1.192 152 I CA -0.168 60.619 61.300 -0.855 0.000 1.426 152 I CB -0.035 37.091 38.000 -1.457 0.000 1.367 152 I HN 0.215 nan 8.210 nan 0.000 0.563 153 Y N 6.214 126.351 120.300 -0.271 0.000 2.610 153 Y HA -0.026 4.524 4.550 -0.000 0.000 0.332 153 Y C 1.557 177.350 175.900 -0.178 0.000 1.201 153 Y CA -0.085 57.916 58.100 -0.166 0.000 1.465 153 Y CB -0.171 38.203 38.460 -0.142 0.000 1.283 153 Y HN 0.505 nan 8.280 nan 0.000 0.563 154 N N 2.050 120.754 118.700 0.007 0.000 2.188 154 N HA -0.186 4.554 4.740 -0.000 0.000 0.184 154 N C 1.268 176.455 175.510 -0.538 0.000 1.018 154 N CA 1.274 54.169 53.050 -0.258 0.000 0.858 154 N CB -0.263 37.919 38.487 -0.510 0.000 0.989 154 N HN 0.691 nan 8.380 nan 0.000 0.426 155 N N 0.891 119.305 118.700 -0.477 0.000 2.485 155 N HA -0.026 4.714 4.740 -0.000 0.000 0.199 155 N C 0.471 176.004 175.510 0.039 0.000 1.236 155 N CA 0.158 53.081 53.050 -0.211 0.000 0.852 155 N CB -0.270 38.177 38.487 -0.065 0.000 1.018 155 N HN 0.001 nan 8.380 nan 0.000 0.457 156 N N 0.244 118.897 118.700 -0.077 0.000 2.270 156 N HA 0.015 4.755 4.740 -0.000 0.000 0.181 156 N C -0.387 175.157 175.510 0.056 0.000 1.016 156 N CA 0.250 53.261 53.050 -0.066 0.000 0.870 156 N CB -0.264 37.915 38.487 -0.514 0.000 0.979 156 N HN 0.170 nan 8.380 nan 0.000 0.431 157 F N 0.442 120.450 119.950 0.097 0.000 2.563 157 F HA 0.182 4.709 4.527 -0.000 0.000 0.363 157 F C 1.278 177.302 175.800 0.373 0.000 1.123 157 F CA 0.462 58.543 58.000 0.134 0.000 1.307 157 F CB 0.602 39.557 39.000 -0.074 0.000 1.115 157 F HN -0.263 nan 8.300 nan 0.000 0.592 158 T N 0.085 114.994 114.554 0.591 0.000 2.775 158 T HA 0.295 4.645 4.350 -0.000 0.000 0.320 158 T C 0.385 175.313 174.700 0.379 0.000 1.597 158 T CA -0.066 62.340 62.100 0.511 0.000 1.022 158 T CB 0.957 69.972 68.868 0.244 0.000 1.485 158 T HN 0.563 nan 8.240 nan 0.000 0.494 159 S N 1.610 117.477 115.700 0.278 0.000 2.503 159 S HA 0.250 4.720 4.470 -0.000 0.000 0.217 159 S C 0.759 175.422 174.600 0.105 0.000 0.999 159 S CA -0.078 58.256 58.200 0.223 0.000 0.914 159 S CB -0.478 62.859 63.200 0.228 0.000 0.782 159 S HN 0.494 nan 8.310 nan 0.000 0.520 160 L N 3.124 124.340 121.223 -0.012 0.000 2.499 160 L HA 0.238 4.578 4.340 -0.000 0.000 0.281 160 L C -1.737 175.088 176.870 -0.075 0.000 1.234 160 L CA -1.292 53.453 54.840 -0.158 0.000 0.839 160 L CB -0.506 41.230 42.059 -0.539 0.000 1.104 160 L HN 0.079 nan 8.230 nan 0.000 0.500 161 P HA -0.080 nan 4.420 nan 0.000 0.277 161 P C -0.626 176.876 177.300 0.336 0.000 1.617 161 P CA 0.348 63.541 63.100 0.155 0.000 0.829 161 P CB -0.551 31.229 31.700 0.134 0.000 1.774 162 Y N 0.789 121.190 120.300 0.169 0.000 2.309 162 Y HA 0.230 4.780 4.550 -0.000 0.000 0.327 162 Y C -1.359 174.663 175.900 0.203 0.000 1.172 162 Y CA -3.087 55.129 58.100 0.193 0.000 1.280 162 Y CB 0.285 38.873 38.460 0.214 0.000 1.234 162 Y HN 0.012 nan 8.280 nan 0.000 0.512 163 P HA -0.076 nan 4.420 nan 0.000 0.268 163 P C 0.297 177.706 177.300 0.181 0.000 1.208 163 P CA 0.204 63.431 63.100 0.211 0.000 0.777 163 P CB 0.632 32.405 31.700 0.121 0.000 0.875 164 L N 1.419 122.664 121.223 0.036 0.000 5.036 164 L HA -0.265 4.075 4.340 -0.000 0.000 0.395 164 L C -0.015 176.746 176.870 -0.181 0.000 0.792 164 L CA 2.033 56.778 54.840 -0.158 0.000 2.205 164 L CB -1.634 40.205 42.059 -0.367 0.000 1.065 164 L HN 0.371 nan 8.230 nan 0.000 0.632 165 F N 1.208 121.364 119.950 0.342 0.000 2.471 165 F HA 0.508 5.035 4.527 -0.000 0.000 0.318 165 F C 0.732 176.640 175.800 0.181 0.000 1.308 165 F CA -0.196 57.880 58.000 0.126 0.000 1.162 165 F CB 0.347 39.154 39.000 -0.322 0.000 1.383 165 F HN 0.175 nan 8.300 nan 0.000 0.552 166 Q N 2.002 122.081 119.800 0.466 0.000 2.325 166 Q HA 0.454 4.794 4.340 -0.000 0.000 0.262 166 Q C -0.569 175.631 176.000 0.333 0.000 0.968 166 Q CA -0.959 55.069 55.803 0.374 0.000 0.877 166 Q CB 1.450 30.355 28.738 0.279 0.000 1.253 166 Q HN 0.364 nan 8.270 nan 0.000 0.448 167 M N 4.321 124.036 119.600 0.191 0.000 3.028 167 M HA 0.231 4.711 4.480 -0.000 0.000 0.296 167 M C -0.781 175.663 176.300 0.240 0.000 1.314 167 M CA -0.020 55.258 55.300 -0.037 0.000 1.383 167 M CB 0.202 32.489 32.600 -0.522 0.000 1.128 167 M HN 0.571 nan 8.290 nan 0.000 0.544 168 E N 1.551 121.894 120.200 0.238 0.000 2.414 168 E HA 0.042 4.392 4.350 -0.000 0.000 0.263 168 E C -1.073 175.659 176.600 0.220 0.000 1.000 168 E CA -0.227 56.286 56.400 0.189 0.000 0.914 168 E CB 0.682 30.396 29.700 0.024 0.000 0.948 168 E HN 0.575 nan 8.360 nan 0.000 0.444 169 L N 6.150 127.377 121.223 0.006 0.000 2.283 169 L HA 0.199 4.539 4.340 -0.000 0.000 0.287 169 L C -0.714 176.004 176.870 -0.253 0.000 1.073 169 L CA -0.101 54.474 54.840 -0.442 0.000 0.822 169 L CB 0.681 42.456 42.059 -0.472 0.000 1.186 169 L HN 0.533 nan 8.230 nan 0.000 0.436 170 M N 6.908 126.356 119.600 -0.252 0.000 2.235 170 M HA 0.308 4.788 4.480 -0.000 0.000 0.351 170 M C -1.250 174.972 176.300 -0.132 0.000 1.178 170 M CA -2.563 52.659 55.300 -0.130 0.000 1.143 170 M CB 0.362 32.917 32.600 -0.076 0.000 1.530 170 M HN 0.302 nan 8.290 nan 0.000 0.461 171 P HA -0.217 nan 4.420 nan 0.000 0.218 171 P C 0.584 177.848 177.300 -0.061 0.000 1.150 171 P CA 1.502 64.566 63.100 -0.059 0.000 0.841 171 P CB -0.034 31.646 31.700 -0.032 0.000 0.784 172 D N -1.985 118.379 120.400 -0.060 0.000 2.352 172 D HA 0.012 4.652 4.640 -0.000 0.000 0.232 172 D C 1.438 177.695 176.300 -0.071 0.000 1.055 172 D CA 0.831 54.801 54.000 -0.050 0.000 0.891 172 D CB -0.889 39.892 40.800 -0.032 0.000 0.897 172 D HN 0.279 nan 8.370 nan 0.000 0.529 173 G N 0.344 109.071 108.800 -0.122 0.000 2.253 173 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.251 173 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.251 173 G C 0.578 175.325 174.900 -0.255 0.000 0.998 173 G CA 0.603 45.602 45.100 -0.168 0.000 0.621 173 G HN 0.791 nan 8.290 nan 0.000 0.524 174 T N -1.166 113.277 114.554 -0.185 0.000 2.882 174 T HA 0.669 5.019 4.350 -0.000 0.000 0.287 174 T C -0.117 174.447 174.700 -0.228 0.000 1.014 174 T CA -0.453 61.566 62.100 -0.135 0.000 1.049 174 T CB 1.668 70.521 68.868 -0.025 0.000 1.001 174 T HN 0.318 nan 8.240 nan 0.000 0.525 175 F N 0.634 120.556 119.950 -0.047 0.000 2.443 175 F HA 0.504 5.031 4.527 -0.000 0.000 0.335 175 F C 0.728 176.523 175.800 -0.008 0.000 1.104 175 F CA -0.802 57.158 58.000 -0.067 0.000 1.013 175 F CB 1.835 40.772 39.000 -0.105 0.000 1.136 175 F HN 0.656 nan 8.300 nan 0.000 0.470 176 E N 2.604 122.947 120.200 0.239 0.000 2.263 176 E HA 0.116 4.466 4.350 -0.000 0.000 0.268 176 E C -1.877 174.876 176.600 0.255 0.000 0.884 176 E CA -0.767 55.769 56.400 0.227 0.000 0.766 176 E CB 2.201 32.034 29.700 0.222 0.000 1.196 176 E HN 0.543 nan 8.360 nan 0.000 0.416 177 W N 5.035 126.425 121.300 0.149 0.000 2.318 177 W HA 0.295 4.955 4.660 -0.000 0.000 0.315 177 W C -1.031 175.670 176.519 0.303 0.000 1.033 177 W CA -0.600 56.863 57.345 0.196 0.000 1.275 177 W CB 0.315 29.910 29.460 0.224 0.000 1.250 177 W HN 0.537 nan 8.180 nan 0.000 0.421 178 H N 4.675 123.679 119.070 -0.111 0.000 2.467 178 H HA 0.808 5.364 4.556 -0.000 0.000 0.326 178 H C -0.232 174.812 175.328 -0.473 0.000 1.094 178 H CA -0.845 54.955 56.048 -0.412 0.000 1.253 178 H CB 1.641 31.287 29.762 -0.194 0.000 1.439 178 H HN 0.502 nan 8.280 nan 0.000 0.479 179 A N 3.649 126.190 122.820 -0.465 0.000 2.597 179 A HA 0.284 4.604 4.320 -0.000 0.000 0.292 179 A C -2.480 174.972 177.584 -0.220 0.000 1.057 179 A CA -1.381 50.494 52.037 -0.269 0.000 0.674 179 A CB 1.004 19.900 19.000 -0.172 0.000 1.278 179 A HN 0.428 nan 8.150 nan 0.000 0.416 180 P HA -0.014 nan 4.420 nan 0.000 0.220 180 P C 0.123 177.314 177.300 -0.182 0.000 1.148 180 P CA 0.826 63.749 63.100 -0.294 0.000 0.803 180 P CB -0.155 31.302 31.700 -0.404 0.000 0.782 181 F N 1.060 121.035 119.950 0.042 0.000 2.602 181 F HA -0.041 4.486 4.527 -0.000 0.000 0.385 181 F C 1.476 177.355 175.800 0.131 0.000 1.063 181 F CA -0.154 57.901 58.000 0.091 0.000 1.233 181 F CB -0.657 38.367 39.000 0.039 0.000 1.067 181 F HN -0.059 nan 8.300 nan 0.000 0.564 182 D N 5.282 125.846 120.400 0.273 0.000 2.506 182 D HA -0.062 4.578 4.640 -0.000 0.000 0.234 182 D C -1.684 174.742 176.300 0.211 0.000 1.143 182 D CA -1.002 53.116 54.000 0.195 0.000 0.871 182 D CB 1.369 42.253 40.800 0.141 0.000 1.190 182 D HN 0.218 nan 8.370 nan 0.000 0.459 183 P HA -0.054 nan 4.420 nan 0.000 0.218 183 P C 0.189 177.511 177.300 0.038 0.000 1.149 183 P CA 1.043 64.237 63.100 0.156 0.000 0.817 183 P CB 0.285 32.142 31.700 0.262 0.000 0.785 184 D N -1.441 119.000 120.400 0.068 0.000 2.395 184 D HA 0.131 4.771 4.640 -0.000 0.000 0.213 184 D C 0.524 176.859 176.300 0.059 0.000 1.110 184 D CA 0.128 54.160 54.000 0.054 0.000 0.835 184 D CB 0.598 41.431 40.800 0.056 0.000 0.965 184 D HN 0.247 nan 8.370 nan 0.000 0.505 185 I N 3.051 123.665 120.570 0.074 0.000 2.301 185 I HA 0.153 4.323 4.170 -0.000 0.000 0.292 185 I C -2.283 173.874 176.117 0.067 0.000 1.046 185 I CA -1.846 59.503 61.300 0.082 0.000 1.282 185 I CB 0.967 39.037 38.000 0.117 0.000 1.409 185 I HN -0.450 nan 8.210 nan 0.000 0.484 186 P HA 0.091 nan 4.420 nan 0.000 0.264 186 P C -0.771 176.528 177.300 -0.001 0.000 1.183 186 P CA 0.298 63.430 63.100 0.053 0.000 0.763 186 P CB 0.519 32.246 31.700 0.046 0.000 0.807 187 L N 5.450 126.658 121.223 -0.026 0.000 2.333 187 L HA 0.552 4.892 4.340 -0.000 0.000 0.269 187 L C -2.212 174.363 176.870 -0.491 0.000 1.010 187 L CA -2.526 52.103 54.840 -0.351 0.000 0.818 187 L CB 2.431 44.116 42.059 -0.624 0.000 1.306 187 L HN 0.209 nan 8.230 nan 0.000 0.430 188 P HA 0.131 nan 4.420 nan 0.000 0.287 188 P C -1.620 175.172 177.300 -0.847 0.000 1.294 188 P CA -0.294 62.410 63.100 -0.660 0.000 0.776 188 P CB 0.435 31.697 31.700 -0.731 0.000 0.889 189 W N 4.050 125.159 121.300 -0.319 0.000 2.655 189 W HA 0.642 5.302 4.660 -0.000 0.000 0.358 189 W C -0.428 176.017 176.519 -0.123 0.000 1.100 189 W CA -0.691 56.505 57.345 -0.249 0.000 1.195 189 W CB 1.495 30.858 29.460 -0.161 0.000 1.403 189 W HN 0.155 nan 8.180 nan 0.000 0.589 190 L N 2.059 123.404 121.223 0.204 0.000 2.543 190 L HA 0.353 4.693 4.340 -0.000 0.000 0.265 190 L C -1.267 175.756 176.870 0.255 0.000 0.945 190 L CA -0.485 54.511 54.840 0.259 0.000 0.869 190 L CB 1.749 43.930 42.059 0.203 0.000 1.294 190 L HN 0.381 nan 8.230 nan 0.000 0.405 191 D N 4.015 124.553 120.400 0.231 0.000 2.422 191 D HA 0.360 5.000 4.640 -0.000 0.000 0.227 191 D C 1.004 177.383 176.300 0.131 0.000 1.190 191 D CA 0.721 54.792 54.000 0.119 0.000 0.905 191 D CB 1.876 42.726 40.800 0.083 0.000 1.034 191 D HN 0.836 nan 8.370 nan 0.000 0.507 192 A N 4.845 127.706 122.820 0.067 0.000 1.848 192 A HA -0.273 4.047 4.320 -0.000 0.000 0.217 192 A C 1.856 179.424 177.584 -0.026 0.000 1.220 192 A CA 1.651 53.663 52.037 -0.041 0.000 0.645 192 A CB -0.497 18.241 19.000 -0.437 0.000 0.842 192 A HN 0.704 nan 8.150 nan 0.000 0.451 193 E N -1.830 118.346 120.200 -0.040 0.000 2.070 193 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 193 E C 2.158 178.782 176.600 0.040 0.000 1.004 193 E CA 1.393 57.787 56.400 -0.009 0.000 0.805 193 E CB -0.343 29.366 29.700 0.015 0.000 0.744 193 E HN 0.770 nan 8.360 nan 0.000 0.451 194 H N 0.364 119.437 119.070 0.006 0.000 2.403 194 H HA -0.032 4.524 4.556 -0.000 0.000 0.298 194 H C 0.915 176.271 175.328 0.047 0.000 1.059 194 H CA 1.224 57.295 56.048 0.038 0.000 1.363 194 H CB 0.489 30.297 29.762 0.077 0.000 1.410 194 H HN 0.132 nan 8.280 nan 0.000 0.528 195 D N -0.667 119.873 120.400 0.232 0.000 2.479 195 D HA 0.037 4.677 4.640 -0.000 0.000 0.216 195 D C 2.136 178.455 176.300 0.031 0.000 1.110 195 D CA 0.084 54.171 54.000 0.145 0.000 0.841 195 D CB 0.574 41.341 40.800 -0.056 0.000 1.040 195 D HN 0.148 nan 8.370 nan 0.000 0.505 196 V N 1.323 121.252 119.914 0.026 0.000 2.427 196 V HA -0.082 4.038 4.120 -0.000 0.000 0.248 196 V C 2.535 178.506 176.094 -0.206 0.000 1.051 196 V CA 2.115 64.388 62.300 -0.044 0.000 1.048 196 V CB -0.748 31.045 31.823 -0.049 0.000 0.666 196 V HN 0.220 nan 8.190 nan 0.000 0.456 197 G N 0.580 109.247 108.800 -0.222 0.000 2.453 197 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.215 197 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.215 197 G C -0.220 174.484 174.900 -0.328 0.000 1.201 197 G CA 1.045 45.986 45.100 -0.265 0.000 0.784 197 G HN 0.476 nan 8.290 nan 0.000 0.545 198 P HA -0.088 nan 4.420 nan 0.000 0.215 198 P C 2.303 179.318 177.300 -0.475 0.000 1.157 198 P CA 2.212 64.881 63.100 -0.718 0.000 0.874 198 P CB -0.178 30.540 31.700 -1.636 0.000 0.790 199 A N -0.718 121.900 122.820 -0.337 0.000 1.883 199 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 199 A C 2.252 179.715 177.584 -0.202 0.000 1.186 199 A CA 1.695 53.690 52.037 -0.069 0.000 0.624 199 A CB -1.749 17.353 19.000 0.170 0.000 0.822 199 A HN 0.106 nan 8.150 nan 0.000 0.444 200 L N -0.766 120.277 121.223 -0.300 0.000 2.083 200 L HA -0.191 4.149 4.340 -0.000 0.000 0.209 200 L C 2.598 179.264 176.870 -0.340 0.000 1.083 200 L CA 1.036 55.608 54.840 -0.446 0.000 0.752 200 L CB -0.456 41.270 42.059 -0.556 0.000 0.899 200 L HN 0.394 nan 8.230 nan 0.000 0.433 201 L N -0.773 120.352 121.223 -0.164 0.000 2.046 201 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 201 L C 2.693 179.588 176.870 0.042 0.000 1.077 201 L CA 1.086 55.925 54.840 -0.000 0.000 0.747 201 L CB -0.343 41.696 42.059 -0.033 0.000 0.896 201 L HN 0.308 nan 8.230 nan 0.000 0.432 202 Q N 0.466 120.256 119.800 -0.017 0.000 2.124 202 Q HA -0.169 4.171 4.340 -0.000 0.000 0.202 202 Q C 1.996 178.052 176.000 0.093 0.000 0.977 202 Q CA 1.686 57.530 55.803 0.069 0.000 0.850 202 Q CB -0.196 28.594 28.738 0.087 0.000 0.901 202 Q HN 0.496 nan 8.270 nan 0.000 0.429 203 I N -0.727 119.777 120.570 -0.109 0.000 2.252 203 I HA -0.224 3.946 4.170 -0.000 0.000 0.245 203 I C 1.660 177.841 176.117 0.107 0.000 1.102 203 I CA 1.009 62.187 61.300 -0.204 0.000 1.385 203 I CB -0.253 37.371 38.000 -0.626 0.000 1.064 203 I HN 0.190 nan 8.210 nan 0.000 0.414 204 F N 0.865 120.856 119.950 0.070 0.000 2.186 204 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 204 F C 2.630 178.568 175.800 0.231 0.000 1.090 204 F CA 1.001 59.100 58.000 0.165 0.000 1.307 204 F CB -0.183 38.823 39.000 0.009 0.000 1.019 204 F HN -0.120 nan 8.300 nan 0.000 0.489 205 K N 0.376 120.993 120.400 0.362 0.000 2.057 205 K HA -0.197 4.123 4.320 -0.000 0.000 0.207 205 K C 1.496 178.252 176.600 0.259 0.000 1.049 205 K CA 1.788 58.236 56.287 0.269 0.000 0.931 205 K CB -0.160 32.466 32.500 0.210 0.000 0.714 205 K HN 0.101 nan 8.250 nan 0.000 0.440 206 D N -0.363 120.231 120.400 0.322 0.000 2.218 206 D HA -0.018 4.622 4.640 -0.000 0.000 0.204 206 D C 0.847 177.286 176.300 0.232 0.000 0.976 206 D CA 1.255 55.434 54.000 0.299 0.000 0.853 206 D CB -0.135 40.992 40.800 0.545 0.000 0.939 206 D HN 0.443 nan 8.370 nan 0.000 0.481 207 G N 0.184 109.194 108.800 0.351 0.000 2.758 207 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.686 207 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.686 207 G C -1.944 172.938 174.900 -0.029 0.000 1.389 207 G CA -0.235 44.979 45.100 0.189 0.000 0.845 207 G HN -0.028 nan 8.290 nan 0.000 0.572 208 P HA -0.119 nan 4.420 nan 0.000 0.221 208 P C 1.733 178.954 177.300 -0.131 0.000 1.150 208 P CA 1.753 64.571 63.100 -0.470 0.000 0.800 208 P CB -0.003 31.425 31.700 -0.453 0.000 0.787 209 Q N 0.966 120.704 119.800 -0.104 0.000 2.368 209 Q HA -0.162 4.178 4.340 -0.000 0.000 0.210 209 Q C 1.828 177.757 176.000 -0.119 0.000 0.982 209 Q CA 1.491 57.249 55.803 -0.075 0.000 0.884 209 Q CB -0.566 28.137 28.738 -0.060 0.000 0.933 209 Q HN 0.327 nan 8.270 nan 0.000 0.460 210 K N -0.499 119.773 120.400 -0.215 0.000 2.329 210 K HA 0.035 4.355 4.320 -0.000 0.000 0.198 210 K C 0.765 176.983 176.600 -0.637 0.000 1.085 210 K CA 0.287 56.268 56.287 -0.511 0.000 0.961 210 K CB 0.251 32.287 32.500 -0.773 0.000 0.971 210 K HN 0.217 nan 8.250 nan 0.000 0.502 211 W N 1.245 122.548 121.300 0.005 0.000 3.008 211 W HA 0.319 4.979 4.660 -0.000 0.000 0.355 211 W C -0.170 176.518 176.519 0.282 0.000 1.095 211 W CA -0.930 56.458 57.345 0.070 0.000 1.738 211 W CB 0.059 29.575 29.460 0.093 0.000 1.091 211 W HN -0.012 nan 8.180 nan 0.000 0.574 212 N N 0.746 119.640 118.700 0.323 0.000 2.357 212 N HA 0.234 4.974 4.740 -0.000 0.000 0.257 212 N C 1.329 177.005 175.510 0.276 0.000 1.250 212 N CA 1.951 55.140 53.050 0.232 0.000 0.862 212 N CB 0.462 39.008 38.487 0.099 0.000 1.066 212 N HN 0.253 nan 8.380 nan 0.000 0.468 213 G N 1.514 110.460 108.800 0.243 0.000 2.189 213 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.267 213 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.267 213 G C -0.155 174.893 174.900 0.247 0.000 0.975 213 G CA 0.044 45.287 45.100 0.237 0.000 0.644 213 G HN 0.732 nan 8.290 nan 0.000 0.537 214 H N 0.131 119.388 119.070 0.311 0.000 2.482 214 H HA 0.492 5.048 4.556 -0.000 0.000 0.344 214 H C 0.566 176.129 175.328 0.391 0.000 1.151 214 H CA -0.165 56.087 56.048 0.340 0.000 1.300 214 H CB 0.838 30.871 29.762 0.452 0.000 1.494 214 H HN 0.206 nan 8.280 nan 0.000 0.542 215 R N 2.186 122.968 120.500 0.469 0.000 2.445 215 R HA 0.466 4.806 4.340 -0.000 0.000 0.308 215 R C -0.583 175.990 176.300 0.455 0.000 0.961 215 R CA -0.627 55.770 56.100 0.495 0.000 0.862 215 R CB 1.382 31.863 30.300 0.301 0.000 1.144 215 R HN 0.444 nan 8.270 nan 0.000 0.447 216 I N 1.923 122.715 120.570 0.371 0.000 2.447 216 I HA 0.303 4.473 4.170 -0.000 0.000 0.287 216 I C -0.040 176.030 176.117 -0.077 0.000 1.023 216 I CA -0.773 60.602 61.300 0.125 0.000 1.083 216 I CB 2.125 40.041 38.000 -0.140 0.000 1.245 216 I HN 0.624 nan 8.210 nan 0.000 0.434 217 A N 6.636 129.213 122.820 -0.404 0.000 2.395 217 A HA 0.320 4.640 4.320 -0.000 0.000 0.286 217 A C -0.154 177.145 177.584 -0.474 0.000 1.193 217 A CA -0.206 51.326 52.037 -0.842 0.000 0.852 217 A CB 0.018 18.278 19.000 -1.233 0.000 1.118 217 A HN 0.629 nan 8.150 nan 0.000 0.524 218 L N 3.930 124.943 121.223 -0.350 0.000 2.480 218 L HA 0.329 4.669 4.340 -0.000 0.000 0.243 218 L C 0.496 177.167 176.870 -0.331 0.000 1.315 218 L CA 0.813 55.461 54.840 -0.321 0.000 1.231 218 L CB -0.377 41.600 42.059 -0.136 0.000 1.444 218 L HN 0.651 nan 8.230 nan 0.000 0.409 219 T N 0.377 114.613 114.554 -0.529 0.000 2.928 219 T HA 0.352 4.702 4.350 -0.000 0.000 0.296 219 T C 0.513 174.792 174.700 -0.701 0.000 1.000 219 T CA -0.313 61.536 62.100 -0.418 0.000 0.989 219 T CB 0.488 69.218 68.868 -0.229 0.000 1.005 219 T HN 0.187 nan 8.240 nan 0.000 0.442 220 F N 2.528 122.278 119.950 -0.333 0.000 2.746 220 F HA 0.344 4.871 4.527 -0.000 0.000 0.297 220 F C 1.243 176.502 175.800 -0.903 0.000 1.113 220 F CA -0.380 57.162 58.000 -0.763 0.000 1.367 220 F CB 0.531 38.965 39.000 -0.943 0.000 1.111 220 F HN 0.690 nan 8.300 nan 0.000 0.590 221 E N -0.890 119.132 120.200 -0.296 0.000 2.378 221 E HA 0.357 4.707 4.350 -0.000 0.000 0.283 221 E C -1.122 175.494 176.600 0.027 0.000 0.979 221 E CA -1.011 55.304 56.400 -0.143 0.000 0.795 221 E CB 1.461 31.162 29.700 0.002 0.000 1.221 221 E HN -0.056 nan 8.360 nan 0.000 0.428 222 T N 1.346 115.923 114.554 0.039 0.000 2.772 222 T HA 0.652 5.002 4.350 -0.000 0.000 0.288 222 T C -0.283 174.503 174.700 0.144 0.000 0.994 222 T CA -0.691 61.466 62.100 0.096 0.000 0.951 222 T CB 0.233 69.105 68.868 0.006 0.000 0.933 222 T HN 0.433 nan 8.240 nan 0.000 0.447 223 L N 2.844 124.237 121.223 0.283 0.000 2.381 223 L HA 0.673 5.013 4.340 -0.000 0.000 0.268 223 L C 0.610 177.629 176.870 0.248 0.000 0.997 223 L CA -1.205 53.731 54.840 0.161 0.000 0.818 223 L CB 2.403 44.425 42.059 -0.061 0.000 1.310 223 L HN 0.864 nan 8.230 nan 0.000 0.416 224 S N 0.677 116.449 115.700 0.120 0.000 2.617 224 S HA 0.404 4.874 4.470 -0.000 0.000 0.269 224 S C -2.086 172.550 174.600 0.060 0.000 1.292 224 S CA -1.144 57.107 58.200 0.085 0.000 1.010 224 S CB 1.453 64.676 63.200 0.038 0.000 0.944 224 S HN 0.397 nan 8.310 nan 0.000 0.536 225 P HA -0.134 nan 4.420 nan 0.000 0.216 225 P C 1.589 178.784 177.300 -0.175 0.000 1.157 225 P CA 0.865 63.809 63.100 -0.260 0.000 0.880 225 P CB -0.139 30.684 31.700 -1.462 0.000 0.791 226 V N -0.350 119.475 119.914 -0.149 0.000 2.282 226 V HA -0.314 3.806 4.120 -0.000 0.000 0.249 226 V C 2.443 178.554 176.094 0.029 0.000 1.057 226 V CA 1.987 64.295 62.300 0.013 0.000 1.032 226 V CB -1.288 30.562 31.823 0.044 0.000 0.645 226 V HN 0.222 nan 8.190 nan 0.000 0.447 227 Q N -0.894 118.912 119.800 0.010 0.000 2.167 227 Q HA -0.126 4.214 4.340 -0.000 0.000 0.202 227 Q C 2.295 178.274 176.000 -0.036 0.000 0.970 227 Q CA 1.436 57.238 55.803 -0.001 0.000 0.855 227 Q CB -0.231 28.507 28.738 0.001 0.000 0.911 227 Q HN 0.551 nan 8.270 nan 0.000 0.438 228 V N 0.118 119.997 119.914 -0.059 0.000 2.427 228 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 228 V C 2.213 178.270 176.094 -0.063 0.000 1.051 228 V CA 1.434 63.636 62.300 -0.164 0.000 1.048 228 V CB -0.409 31.248 31.823 -0.278 0.000 0.666 228 V HN 0.514 nan 8.190 nan 0.000 0.456 229 C N 0.092 119.385 119.300 -0.010 0.000 2.457 229 C HA 0.015 4.475 4.460 -0.000 0.000 0.278 229 C C 3.075 178.096 174.990 0.053 0.000 1.309 229 C CA 0.470 59.486 59.018 -0.003 0.000 1.735 229 C CB -1.293 26.517 27.740 0.116 0.000 1.992 229 C HN 0.620 nan 8.230 nan 0.000 0.493 230 A N 1.018 123.862 122.820 0.041 0.000 1.883 230 A HA -0.017 4.303 4.320 -0.000 0.000 0.217 230 A C 2.397 179.988 177.584 0.011 0.000 1.186 230 A CA 2.287 54.342 52.037 0.030 0.000 0.624 230 A CB -1.036 17.975 19.000 0.018 0.000 0.822 230 A HN 0.572 nan 8.150 nan 0.000 0.444 231 A N -1.230 121.582 122.820 -0.013 0.000 1.883 231 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 231 A C 1.970 179.489 177.584 -0.109 0.000 1.186 231 A CA 1.691 53.681 52.037 -0.079 0.000 0.624 231 A CB -0.813 18.105 19.000 -0.135 0.000 0.822 231 A HN 0.467 nan 8.150 nan 0.000 0.444 232 F N 0.127 119.922 119.950 -0.259 0.000 2.171 232 F HA -0.130 4.397 4.527 -0.000 0.000 0.300 232 F C 2.929 178.635 175.800 -0.156 0.000 1.090 232 F CA 1.378 59.201 58.000 -0.296 0.000 1.293 232 F CB -0.510 38.216 39.000 -0.457 0.000 1.013 232 F HN 0.258 nan 8.300 nan 0.000 0.486 233 S N 0.122 115.873 115.700 0.085 0.000 2.351 233 S HA -0.209 4.261 4.470 -0.000 0.000 0.220 233 S C 2.331 176.952 174.600 0.034 0.000 1.035 233 S CA 1.501 59.742 58.200 0.068 0.000 1.031 233 S CB -0.150 63.084 63.200 0.058 0.000 0.928 233 S HN 0.280 nan 8.310 nan 0.000 0.433 234 R N 0.959 121.459 120.500 -0.000 0.000 2.096 234 R HA -0.074 4.266 4.340 -0.000 0.000 0.229 234 R C 2.624 178.907 176.300 -0.029 0.000 1.134 234 R CA 1.437 57.527 56.100 -0.017 0.000 0.917 234 R CB -1.058 29.219 30.300 -0.038 0.000 0.832 234 R HN 0.500 nan 8.270 nan 0.000 0.430 235 A N 0.857 123.631 122.820 -0.077 0.000 2.148 235 A HA -0.133 4.187 4.320 -0.000 0.000 0.222 235 A C 1.902 179.463 177.584 -0.037 0.000 1.161 235 A CA 1.394 53.370 52.037 -0.102 0.000 0.662 235 A CB -0.338 18.529 19.000 -0.220 0.000 0.799 235 A HN 0.281 nan 8.150 nan 0.000 0.466 236 L N -2.887 118.348 121.223 0.019 0.000 2.878 236 L HA 0.186 4.526 4.340 -0.000 0.000 0.253 236 L C 0.510 177.455 176.870 0.125 0.000 1.135 236 L CA 0.161 55.069 54.840 0.113 0.000 0.943 236 L CB 0.021 42.185 42.059 0.176 0.000 1.307 236 L HN 0.380 nan 8.230 nan 0.000 0.545 237 N N 2.484 121.233 118.700 0.081 0.000 2.667 237 N HA -0.197 4.543 4.740 -0.000 0.000 0.263 237 N C -0.766 174.805 175.510 0.101 0.000 1.038 237 N CA 0.578 53.672 53.050 0.073 0.000 0.749 237 N CB -0.267 38.255 38.487 0.059 0.000 0.892 237 N HN 0.281 nan 8.380 nan 0.000 0.546 238 R N 0.538 121.108 120.500 0.118 0.000 2.734 238 R HA 0.355 4.695 4.340 -0.000 0.000 0.271 238 R C -0.388 175.985 176.300 0.122 0.000 1.021 238 R CA -0.838 55.345 56.100 0.138 0.000 0.893 238 R CB 1.072 31.521 30.300 0.248 0.000 1.244 238 R HN 0.283 nan 8.270 nan 0.000 0.464 239 R N 1.399 121.961 120.500 0.104 0.000 2.205 239 R HA 0.346 4.686 4.340 -0.000 0.000 0.342 239 R C -0.870 175.509 176.300 0.131 0.000 1.058 239 R CA -0.254 55.902 56.100 0.093 0.000 0.904 239 R CB 0.616 30.952 30.300 0.060 0.000 1.089 239 R HN 0.258 nan 8.270 nan 0.000 0.471 240 V N 4.370 124.363 119.914 0.133 0.000 2.347 240 V HA 0.319 4.439 4.120 -0.000 0.000 0.280 240 V C -0.060 176.113 176.094 0.132 0.000 1.021 240 V CA -0.608 61.777 62.300 0.142 0.000 0.847 240 V CB 1.579 33.454 31.823 0.087 0.000 0.990 240 V HN 0.751 nan 8.190 nan 0.000 0.444 241 T N 4.147 118.795 114.554 0.157 0.000 2.885 241 T HA 0.529 4.879 4.350 -0.000 0.000 0.285 241 T C -1.052 173.793 174.700 0.242 0.000 1.019 241 T CA -0.429 61.771 62.100 0.165 0.000 1.010 241 T CB 1.671 70.608 68.868 0.114 0.000 1.022 241 T HN 0.509 nan 8.240 nan 0.000 0.466 242 Y N 2.174 122.529 120.300 0.092 0.000 2.331 242 Y HA 0.588 5.138 4.550 -0.000 0.000 0.338 242 Y C -1.095 174.785 175.900 -0.033 0.000 0.992 242 Y CA -1.120 57.017 58.100 0.063 0.000 1.121 242 Y CB 0.846 39.331 38.460 0.041 0.000 1.184 242 Y HN 0.409 nan 8.280 nan 0.000 0.469 243 V N 7.174 126.623 119.914 -0.775 0.000 2.378 243 V HA 0.242 4.362 4.120 -0.000 0.000 0.288 243 V C -0.451 175.035 176.094 -1.013 0.000 1.016 243 V CA -0.925 60.901 62.300 -0.790 0.000 0.840 243 V CB 1.469 32.754 31.823 -0.897 0.000 0.994 243 V HN 0.749 nan 8.190 nan 0.000 0.431 244 Q N 3.595 122.948 119.800 -0.745 0.000 2.296 244 Q HA 0.470 4.810 4.340 -0.000 0.000 0.263 244 Q C -0.927 174.874 176.000 -0.333 0.000 1.026 244 Q CA -0.008 55.503 55.803 -0.486 0.000 0.912 244 Q CB 1.581 30.206 28.738 -0.188 0.000 1.198 244 Q HN 0.654 nan 8.270 nan 0.000 0.407 245 V N 6.060 125.799 119.914 -0.292 0.000 2.555 245 V HA 0.365 4.485 4.120 -0.000 0.000 0.302 245 V C -2.189 173.803 176.094 -0.170 0.000 1.038 245 V CA -2.137 60.039 62.300 -0.208 0.000 0.887 245 V CB 1.870 33.592 31.823 -0.168 0.000 0.991 245 V HN 0.770 nan 8.190 nan 0.000 0.434 246 P HA -0.048 nan 4.420 nan 0.000 0.218 246 P C -0.409 176.809 177.300 -0.138 0.000 1.148 246 P CA 1.413 64.435 63.100 -0.130 0.000 0.822 246 P CB 0.132 31.767 31.700 -0.107 0.000 0.784 247 K N -1.101 119.223 120.400 -0.127 0.000 2.375 247 K HA 0.396 4.716 4.320 -0.000 0.000 0.249 247 K C -0.999 175.526 176.600 -0.124 0.000 0.942 247 K CA -1.116 55.095 56.287 -0.125 0.000 0.806 247 K CB 2.709 35.150 32.500 -0.098 0.000 1.227 247 K HN -0.406 nan 8.250 nan 0.000 0.430 248 V N 2.743 122.572 119.914 -0.142 0.000 2.425 248 V HA -0.036 4.084 4.120 -0.000 0.000 0.276 248 V C 0.233 176.277 176.094 -0.083 0.000 1.017 248 V CA 0.215 62.435 62.300 -0.134 0.000 1.062 248 V CB -0.261 31.454 31.823 -0.181 0.000 0.997 248 V HN 0.678 nan 8.190 nan 0.000 0.476 249 E N 5.220 125.395 120.200 -0.043 0.000 2.168 249 E HA 0.054 4.404 4.350 -0.000 0.000 0.254 249 E C -0.104 176.498 176.600 0.004 0.000 1.228 249 E CA -0.164 56.231 56.400 -0.008 0.000 0.956 249 E CB 0.181 29.896 29.700 0.025 0.000 1.031 249 E HN 0.461 nan 8.360 nan 0.000 0.441 250 I N 4.206 124.770 120.570 -0.010 0.000 2.270 250 I HA -0.034 4.136 4.170 -0.000 0.000 0.300 250 I C 0.725 176.864 176.117 0.037 0.000 1.186 250 I CA 0.429 61.733 61.300 0.006 0.000 1.431 250 I CB -0.412 37.578 38.000 -0.018 0.000 1.485 250 I HN 0.323 nan 8.210 nan 0.000 0.650 251 K N 2.924 123.363 120.400 0.064 0.000 2.551 251 K HA 0.265 4.585 4.320 -0.000 0.000 0.204 251 K C 0.087 176.743 176.600 0.092 0.000 1.033 251 K CA 0.107 56.437 56.287 0.072 0.000 1.187 251 K CB 0.550 33.096 32.500 0.077 0.000 0.900 251 K HN 0.367 nan 8.250 nan 0.000 0.499 252 V N 0.034 120.005 119.914 0.095 0.000 3.167 252 V HA 0.159 4.279 4.120 -0.000 0.000 0.293 252 V C -1.730 174.415 176.094 0.086 0.000 1.379 252 V CA -1.238 61.125 62.300 0.105 0.000 1.019 252 V CB 2.042 33.962 31.823 0.161 0.000 1.115 252 V HN 0.126 nan 8.190 nan 0.000 0.442 253 N N 4.286 123.029 118.700 0.072 0.000 2.454 253 N HA 0.489 5.229 4.740 -0.000 0.000 0.254 253 N C -0.339 175.213 175.510 0.070 0.000 1.228 253 N CA 0.593 53.679 53.050 0.059 0.000 0.900 253 N CB 0.476 38.991 38.487 0.047 0.000 1.089 253 N HN 0.785 nan 8.380 nan 0.000 0.449 254 I N -1.797 118.817 120.570 0.073 0.000 2.994 254 I HA 0.622 4.792 4.170 -0.000 0.000 0.306 254 I C -2.646 173.523 176.117 0.087 0.000 1.195 254 I CA -2.410 58.956 61.300 0.109 0.000 1.001 254 I CB 1.896 40.008 38.000 0.188 0.000 1.244 254 I HN 0.156 nan 8.210 nan 0.000 0.437 255 P HA 0.120 nan 4.420 nan 0.000 0.271 255 P C 0.754 178.101 177.300 0.079 0.000 1.218 255 P CA -0.399 62.742 63.100 0.067 0.000 0.780 255 P CB 1.418 33.149 31.700 0.051 0.000 0.901 256 V N 3.220 123.162 119.914 0.047 0.000 2.453 256 V HA -0.208 3.912 4.120 -0.000 0.000 0.252 256 V C 2.067 178.187 176.094 0.043 0.000 1.068 256 V CA 2.846 65.166 62.300 0.033 0.000 1.070 256 V CB -1.284 30.551 31.823 0.019 0.000 0.664 256 V HN 0.840 nan 8.190 nan 0.000 0.461 257 G N -1.783 107.053 108.800 0.060 0.000 2.476 257 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.218 257 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.218 257 G C 1.578 176.552 174.900 0.123 0.000 1.164 257 G CA 1.374 46.517 45.100 0.071 0.000 0.768 257 G HN 0.641 nan 8.290 nan 0.000 0.560 258 Y N 0.755 121.045 120.300 -0.017 0.000 2.184 258 Y HA -0.037 4.513 4.550 -0.000 0.000 0.290 258 Y C 3.115 178.995 175.900 -0.033 0.000 1.129 258 Y CA 1.371 59.458 58.100 -0.021 0.000 1.144 258 Y CB -0.025 38.427 38.460 -0.013 0.000 0.995 258 Y HN 0.123 nan 8.280 nan 0.000 0.513 259 R N 0.718 121.205 120.500 -0.022 0.000 2.103 259 R HA -0.228 4.112 4.340 -0.000 0.000 0.242 259 R C 1.891 178.113 176.300 -0.131 0.000 1.142 259 R CA 2.257 58.282 56.100 -0.125 0.000 0.960 259 R CB -0.202 30.069 30.300 -0.048 0.000 0.858 259 R HN 0.500 nan 8.270 nan 0.000 0.439 260 E N -0.439 119.719 120.200 -0.070 0.000 2.152 260 E HA -0.235 4.114 4.350 -0.000 0.000 0.192 260 E C 1.965 178.501 176.600 -0.108 0.000 0.983 260 E CA 1.081 57.438 56.400 -0.071 0.000 0.818 260 E CB 0.022 29.703 29.700 -0.032 0.000 0.758 260 E HN 0.304 nan 8.360 nan 0.000 0.467 261 Q N 1.256 120.991 119.800 -0.109 0.000 2.050 261 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 261 Q C 1.981 177.828 176.000 -0.254 0.000 0.980 261 Q CA 1.419 57.125 55.803 -0.162 0.000 0.840 261 Q CB -0.203 28.511 28.738 -0.041 0.000 0.898 261 Q HN 0.275 nan 8.270 nan 0.000 0.424 262 L N 0.081 121.110 121.223 -0.324 0.000 2.141 262 L HA -0.127 4.213 4.340 -0.000 0.000 0.209 262 L C 2.366 179.090 176.870 -0.244 0.000 1.094 262 L CA 1.427 56.061 54.840 -0.344 0.000 0.763 262 L CB -0.494 41.289 42.059 -0.459 0.000 0.908 262 L HN 0.357 nan 8.230 nan 0.000 0.437 263 E N 0.289 120.371 120.200 -0.197 0.000 2.106 263 E HA -0.187 4.163 4.350 -0.000 0.000 0.192 263 E C 2.301 178.816 176.600 -0.141 0.000 0.984 263 E CA 1.090 57.400 56.400 -0.149 0.000 0.806 263 E CB -0.062 29.572 29.700 -0.111 0.000 0.750 263 E HN 0.490 nan 8.360 nan 0.000 0.458 264 A N 0.822 123.549 122.820 -0.154 0.000 1.929 264 A HA -0.141 4.179 4.320 -0.000 0.000 0.216 264 A C 2.050 179.530 177.584 -0.173 0.000 1.176 264 A CA 0.854 52.801 52.037 -0.150 0.000 0.628 264 A CB -0.311 18.590 19.000 -0.165 0.000 0.816 264 A HN 0.083 nan 8.150 nan 0.000 0.444 265 I N 0.443 120.902 120.570 -0.186 0.000 2.163 265 I HA -0.254 3.916 4.170 -0.000 0.000 0.243 265 I C 2.329 178.397 176.117 -0.081 0.000 1.085 265 I CA 1.772 63.034 61.300 -0.064 0.000 1.347 265 I CB -0.564 37.332 38.000 -0.173 0.000 1.044 265 I HN 0.421 nan 8.210 nan 0.000 0.408 266 E N -0.299 119.796 120.200 -0.176 0.000 2.070 266 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 266 E C 2.295 178.792 176.600 -0.171 0.000 1.004 266 E CA 1.856 58.142 56.400 -0.190 0.000 0.805 266 E CB -0.265 29.332 29.700 -0.171 0.000 0.744 266 E HN 0.325 nan 8.360 nan 0.000 0.451 267 V N 0.626 120.450 119.914 -0.149 0.000 2.283 267 V HA -0.209 3.911 4.120 -0.000 0.000 0.243 267 V C 2.333 178.337 176.094 -0.151 0.000 1.039 267 V CA 1.322 63.540 62.300 -0.136 0.000 1.016 267 V CB -0.409 31.385 31.823 -0.048 0.000 0.650 267 V HN 0.126 nan 8.190 nan 0.000 0.449 268 V N -0.513 119.262 119.914 -0.231 0.000 2.343 268 V HA -0.230 3.890 4.120 -0.000 0.000 0.247 268 V C 2.085 177.722 176.094 -0.762 0.000 1.051 268 V CA 2.370 64.337 62.300 -0.555 0.000 1.036 268 V CB -0.650 30.618 31.823 -0.925 0.000 0.654 268 V HN 0.502 nan 8.190 nan 0.000 0.451 269 F N 0.001 119.782 119.950 -0.281 0.000 2.500 269 F HA 0.318 4.845 4.527 -0.000 0.000 0.285 269 F C 2.310 177.979 175.800 -0.218 0.000 1.088 269 F CA 0.786 58.654 58.000 -0.220 0.000 1.432 269 F CB -0.971 37.881 39.000 -0.247 0.000 1.131 269 F HN 0.122 nan 8.300 nan 0.000 0.582 270 G N -0.153 108.577 108.800 -0.116 0.000 2.394 270 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.215 270 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.215 270 G C 1.487 176.299 174.900 -0.147 0.000 1.165 270 G CA 0.649 45.663 45.100 -0.144 0.000 0.784 270 G HN 0.309 nan 8.290 nan 0.000 0.535 271 E N -0.458 119.610 120.200 -0.220 0.000 2.065 271 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 271 E C 2.179 178.606 176.600 -0.288 0.000 0.960 271 E CA 0.241 56.459 56.400 -0.304 0.000 0.824 271 E CB -0.055 29.346 29.700 -0.498 0.000 0.793 271 E HN 0.355 nan 8.360 nan 0.000 0.459 272 H N 0.890 119.901 119.070 -0.099 0.000 2.547 272 H HA 0.104 4.660 4.556 -0.000 0.000 0.272 272 H C 0.122 175.371 175.328 -0.132 0.000 0.989 272 H CA 0.615 56.617 56.048 -0.078 0.000 1.214 272 H CB 0.333 30.022 29.762 -0.121 0.000 1.389 272 H HN -0.003 nan 8.280 nan 0.000 0.577 273 K N -0.142 120.215 120.400 -0.072 0.000 3.148 273 K HA -0.142 4.178 4.320 -0.000 0.000 0.267 273 K C 0.038 176.562 176.600 -0.127 0.000 0.996 273 K CA 0.636 56.902 56.287 -0.035 0.000 0.737 273 K CB -2.117 30.406 32.500 0.038 0.000 1.308 273 K HN 0.423 nan 8.250 nan 0.000 0.470 274 A N 1.639 124.199 122.820 -0.433 0.000 2.327 274 A HA 0.514 4.834 4.320 -0.000 0.000 0.283 274 A C -1.591 175.817 177.584 -0.293 0.000 1.127 274 A CA -1.165 50.462 52.037 -0.683 0.000 0.810 274 A CB 0.277 18.282 19.000 -1.658 0.000 1.066 274 A HN 0.097 nan 8.150 nan 0.000 0.492 275 P HA -0.078 nan 4.420 nan 0.000 0.267 275 P C 0.013 177.471 177.300 0.262 0.000 1.200 275 P CA 0.263 63.429 63.100 0.110 0.000 0.772 275 P CB 0.434 32.190 31.700 0.094 0.000 0.855 276 Y N 1.953 122.362 120.300 0.182 0.000 2.224 276 Y HA -0.075 4.475 4.550 -0.000 0.000 0.289 276 Y C 0.634 176.529 175.900 -0.008 0.000 1.146 276 Y CA 1.618 59.803 58.100 0.142 0.000 1.182 276 Y CB 0.004 38.219 38.460 -0.409 0.000 0.983 276 Y HN 0.110 nan 8.280 nan 0.000 0.524 277 F N 1.889 121.946 119.950 0.177 0.000 2.451 277 F HA 0.358 4.885 4.527 -0.000 0.000 0.367 277 F C -2.019 173.730 175.800 -0.085 0.000 1.100 277 F CA -3.820 54.186 58.000 0.010 0.000 1.171 277 F CB 0.792 39.803 39.000 0.019 0.000 1.405 277 F HN -0.068 nan 8.300 nan 0.000 0.482 278 P HA 0.048 nan 4.420 nan 0.000 0.259 278 P C -0.251 176.739 177.300 -0.517 0.000 1.480 278 P CA 0.289 63.250 63.100 -0.232 0.000 0.842 278 P CB 0.116 31.704 31.700 -0.187 0.000 1.513 279 L N 0.782 121.737 121.223 -0.447 0.000 2.334 279 L HA 0.338 4.678 4.340 -0.000 0.000 0.277 279 L C -1.068 175.604 176.870 -0.330 0.000 1.075 279 L CA -2.149 52.358 54.840 -0.555 0.000 0.804 279 L CB 0.133 41.757 42.059 -0.724 0.000 1.174 279 L HN -0.222 nan 8.230 nan 0.000 0.438 280 P HA -0.229 nan 4.420 nan 0.000 0.216 280 P C 1.050 178.239 177.300 -0.184 0.000 1.154 280 P CA 1.374 64.381 63.100 -0.156 0.000 0.865 280 P CB 0.144 31.774 31.700 -0.117 0.000 0.789 281 E N -0.696 119.291 120.200 -0.356 0.000 2.274 281 E HA -0.116 4.234 4.350 -0.000 0.000 0.194 281 E C 1.211 177.709 176.600 -0.170 0.000 0.996 281 E CA 1.017 57.211 56.400 -0.343 0.000 0.840 281 E CB -0.997 28.382 29.700 -0.535 0.000 0.772 281 E HN 0.388 nan 8.360 nan 0.000 0.491 282 F N 1.169 121.042 119.950 -0.127 0.000 2.639 282 F HA 0.288 4.815 4.527 -0.000 0.000 0.300 282 F C 0.692 176.480 175.800 -0.021 0.000 1.109 282 F CA -0.727 57.222 58.000 -0.086 0.000 1.335 282 F CB 0.676 39.596 39.000 -0.133 0.000 1.014 282 F HN -0.153 nan 8.300 nan 0.000 0.537 317 V N 1.104 121.017 119.914 -0.001 0.000 3.305 317 V HA -0.055 4.065 4.120 -0.000 0.000 0.269 317 V C 1.407 177.425 176.094 -0.126 0.000 1.157 317 V CA 2.381 64.669 62.300 -0.020 0.000 1.157 317 V CB -0.258 31.559 31.823 -0.010 0.000 0.772 317 V HN 0.887 nan 8.190 nan 0.000 0.498 318 T N -4.808 109.658 114.554 -0.146 0.000 3.107 318 T HA -0.001 4.349 4.350 -0.000 0.000 0.249 318 T C 1.383 175.957 174.700 -0.210 0.000 1.096 318 T CA 0.468 62.414 62.100 -0.257 0.000 1.012 318 T CB -0.177 68.520 68.868 -0.286 0.000 0.977 318 T HN 0.433 nan 8.240 nan 0.000 0.527 319 D N 2.270 122.609 120.400 -0.101 0.000 2.087 319 D HA -0.125 4.515 4.640 -0.000 0.000 0.192 319 D C 2.003 178.287 176.300 -0.027 0.000 0.993 319 D CA 1.411 55.387 54.000 -0.040 0.000 0.828 319 D CB -0.087 40.719 40.800 0.009 0.000 0.968 319 D HN 0.567 nan 8.370 nan 0.000 0.448 320 E N 0.389 120.579 120.200 -0.017 0.000 2.118 320 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 320 E C 2.050 178.608 176.600 -0.068 0.000 0.992 320 E CA 0.906 57.318 56.400 0.020 0.000 0.804 320 E CB 0.013 29.742 29.700 0.048 0.000 0.741 320 E HN 0.181 nan 8.360 nan 0.000 0.458 321 A N 1.137 123.821 122.820 -0.227 0.000 1.873 321 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 321 A C 2.032 179.579 177.584 -0.063 0.000 1.186 321 A CA 1.161 52.979 52.037 -0.366 0.000 0.616 321 A CB -0.328 18.077 19.000 -0.991 0.000 0.823 321 A HN 0.075 nan 8.150 nan 0.000 0.442 322 R N -0.481 119.959 120.500 -0.100 0.000 2.120 322 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 322 R C 2.319 178.710 176.300 0.152 0.000 1.123 322 R CA 1.467 57.611 56.100 0.072 0.000 0.975 322 R CB -0.227 30.060 30.300 -0.022 0.000 0.866 322 R HN 0.541 nan 8.270 nan 0.000 0.446 323 K N 1.139 121.609 120.400 0.116 0.000 2.097 323 K HA -0.096 4.224 4.320 -0.000 0.000 0.205 323 K C 1.988 178.716 176.600 0.213 0.000 1.050 323 K CA 1.020 57.399 56.287 0.154 0.000 0.938 323 K CB 0.035 32.626 32.500 0.151 0.000 0.718 323 K HN 0.155 nan 8.250 nan 0.000 0.442 324 L N -0.713 120.640 121.223 0.216 0.000 2.141 324 L HA -0.062 4.278 4.340 -0.000 0.000 0.209 324 L C 1.131 178.249 176.870 0.413 0.000 1.094 324 L CA 0.543 55.533 54.840 0.250 0.000 0.763 324 L CB -0.073 42.050 42.059 0.106 0.000 0.908 324 L HN 0.359 nan 8.230 nan 0.000 0.437 325 W N -0.441 120.996 121.300 0.228 0.000 3.268 325 W HA 0.165 4.825 4.660 -0.000 0.000 0.330 325 W C 0.100 176.816 176.519 0.329 0.000 1.074 325 W CA -0.507 56.977 57.345 0.233 0.000 1.263 325 W CB 1.392 30.974 29.460 0.203 0.000 1.250 325 W HN -0.112 nan 8.180 nan 0.000 0.425 326 S N 2.042 117.644 115.700 -0.163 0.000 2.556 326 S HA 0.152 4.622 4.470 -0.000 0.000 0.216 326 S C 1.075 175.277 174.600 -0.664 0.000 0.970 326 S CA 0.613 58.710 58.200 -0.171 0.000 0.912 326 S CB 0.713 63.900 63.200 -0.022 0.000 0.790 326 S HN 0.613 nan 8.310 nan 0.000 0.504 327 G N 2.875 110.611 108.800 -1.772 0.000 3.562 327 G HA2 0.282 4.242 3.960 -0.000 0.000 0.279 327 G HA3 0.282 4.242 3.960 -0.000 0.000 0.279 327 G C 0.335 174.607 174.900 -1.047 0.000 1.314 327 G CA -0.987 43.248 45.100 -1.442 0.000 1.189 327 G HN 0.603 nan 8.290 nan 0.000 0.562 328 W N -0.192 120.456 121.300 -1.086 0.000 2.161 328 W HA 0.532 5.192 4.660 -0.000 0.000 0.344 328 W C -0.232 175.970 176.519 -0.529 0.000 1.262 328 W CA -1.546 55.370 57.345 -0.714 0.000 1.270 328 W CB 0.557 29.449 29.460 -0.946 0.000 1.126 328 W HN 0.007 nan 8.180 nan 0.000 0.598 329 R N 3.099 123.353 120.500 -0.409 0.000 2.229 329 R HA 0.066 4.406 4.340 -0.000 0.000 0.332 329 R C 0.277 176.545 176.300 -0.053 0.000 0.989 329 R CA -0.458 55.358 56.100 -0.473 0.000 0.842 329 R CB 0.427 30.306 30.300 -0.702 0.000 1.119 329 R HN 0.528 nan 8.270 nan 0.000 0.456 330 D N 4.047 124.357 120.400 -0.148 0.000 2.371 330 D HA -0.085 4.555 4.640 -0.000 0.000 0.242 330 D C 0.972 177.275 176.300 0.004 0.000 1.218 330 D CA -0.428 53.629 54.000 0.096 0.000 0.945 330 D CB 0.705 41.482 40.800 -0.038 0.000 1.137 330 D HN 0.466 nan 8.370 nan 0.000 0.464 331 M N 0.148 119.736 119.600 -0.019 0.000 2.108 331 M HA -0.182 4.298 4.480 -0.000 0.000 0.261 331 M C 1.952 178.121 176.300 -0.217 0.000 1.066 331 M CA 1.860 57.086 55.300 -0.124 0.000 1.107 331 M CB -0.594 31.852 32.600 -0.256 0.000 1.356 331 M HN 0.674 nan 8.290 nan 0.000 0.406 332 E N -0.521 119.551 120.200 -0.214 0.000 2.051 332 E HA -0.275 4.075 4.350 -0.000 0.000 0.192 332 E C 2.016 178.461 176.600 -0.259 0.000 0.991 332 E CA 1.661 57.906 56.400 -0.259 0.000 0.799 332 E CB -0.295 29.298 29.700 -0.178 0.000 0.748 332 E HN 0.714 nan 8.360 nan 0.000 0.449 333 E N -0.620 119.462 120.200 -0.198 0.000 2.153 333 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 333 E C 1.937 178.429 176.600 -0.179 0.000 0.988 333 E CA 1.056 57.347 56.400 -0.181 0.000 0.811 333 E CB -0.205 29.386 29.700 -0.183 0.000 0.746 333 E HN 0.435 nan 8.360 nan 0.000 0.466 334 Y N 0.566 120.729 120.300 -0.228 0.000 2.133 334 Y HA -0.186 4.364 4.550 -0.000 0.000 0.287 334 Y C 2.147 177.901 175.900 -0.245 0.000 1.134 334 Y CA 1.953 59.939 58.100 -0.191 0.000 1.133 334 Y CB -0.480 37.873 38.460 -0.177 0.000 0.987 334 Y HN 0.087 nan 8.280 nan 0.000 0.502 335 A N 0.752 123.040 122.820 -0.887 0.000 1.908 335 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 335 A C 2.363 179.624 177.584 -0.539 0.000 1.181 335 A CA 2.000 53.372 52.037 -1.108 0.000 0.627 335 A CB -0.812 17.227 19.000 -1.601 0.000 0.818 335 A HN 0.582 nan 8.150 nan 0.000 0.445 336 R N -1.111 119.154 120.500 -0.392 0.000 2.153 336 R HA -0.030 4.310 4.340 -0.000 0.000 0.218 336 R C 1.128 177.330 176.300 -0.163 0.000 1.072 336 R CA 1.225 57.199 56.100 -0.209 0.000 0.990 336 R CB 0.099 30.295 30.300 -0.173 0.000 0.889 336 R HN 0.426 nan 8.270 nan 0.000 0.452 337 E N -0.954 119.129 120.200 -0.194 0.000 2.490 337 E HA 0.048 4.398 4.350 -0.000 0.000 0.209 337 E C 1.231 177.757 176.600 -0.122 0.000 0.971 337 E CA 0.371 56.694 56.400 -0.128 0.000 0.988 337 E CB 1.358 31.005 29.700 -0.088 0.000 1.029 337 E HN 0.158 nan 8.360 nan 0.000 0.496 338 V N -0.128 119.653 119.914 -0.221 0.000 3.058 338 V HA 0.015 4.135 4.120 -0.000 0.000 0.233 338 V C 1.770 177.774 176.094 -0.150 0.000 1.255 338 V CA 0.034 62.246 62.300 -0.147 0.000 1.267 338 V CB -0.381 31.438 31.823 -0.006 0.000 1.049 338 V HN 0.033 nan 8.190 nan 0.000 0.486 339 F N 3.165 122.739 119.950 -0.626 0.000 2.032 339 F HA -0.154 4.373 4.527 -0.000 0.000 0.297 339 F C -0.264 175.515 175.800 -0.035 0.000 1.125 339 F CA 2.535 60.333 58.000 -0.337 0.000 1.202 339 F CB -1.815 36.914 39.000 -0.452 0.000 0.958 339 F HN 0.180 nan 8.300 nan 0.000 0.491 340 P HA -0.222 nan 4.420 nan 0.000 0.217 340 P C 2.040 179.187 177.300 -0.255 0.000 1.151 340 P CA 2.412 65.374 63.100 -0.230 0.000 0.849 340 P CB -0.212 31.389 31.700 -0.165 0.000 0.787 341 I N -0.733 119.748 120.570 -0.149 0.000 2.252 341 I HA -0.197 3.973 4.170 -0.000 0.000 0.245 341 I C 2.205 178.277 176.117 -0.075 0.000 1.102 341 I CA 1.468 62.703 61.300 -0.109 0.000 1.385 341 I CB -0.781 37.183 38.000 -0.060 0.000 1.064 341 I HN -0.005 nan 8.210 nan 0.000 0.414 342 E N 0.670 120.856 120.200 -0.024 0.000 2.106 342 E HA -0.180 4.170 4.350 -0.000 0.000 0.192 342 E C 2.086 178.676 176.600 -0.016 0.000 0.984 342 E CA 0.756 57.178 56.400 0.037 0.000 0.806 342 E CB -0.004 29.797 29.700 0.168 0.000 0.750 342 E HN 0.405 nan 8.360 nan 0.000 0.458 343 E N 0.911 121.042 120.200 -0.115 0.000 2.072 343 E HA -0.203 4.147 4.350 -0.000 0.000 0.191 343 E C 1.972 178.490 176.600 -0.137 0.000 0.985 343 E CA 1.009 57.343 56.400 -0.110 0.000 0.801 343 E CB -0.076 29.554 29.700 -0.116 0.000 0.750 343 E HN 0.228 nan 8.360 nan 0.000 0.452 344 E N 1.386 121.457 120.200 -0.215 0.000 2.005 344 E HA -0.151 4.199 4.350 -0.000 0.000 0.198 344 E C 1.867 178.402 176.600 -0.108 0.000 1.010 344 E CA 1.842 58.120 56.400 -0.203 0.000 0.825 344 E CB -0.491 29.087 29.700 -0.203 0.000 0.769 344 E HN 0.122 nan 8.360 nan 0.000 0.456 345 A N 0.219 122.996 122.820 -0.071 0.000 2.234 345 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 345 A C 1.868 179.446 177.584 -0.010 0.000 1.167 345 A CA 1.525 53.542 52.037 -0.033 0.000 0.698 345 A CB -0.629 18.363 19.000 -0.014 0.000 0.779 345 A HN 0.305 nan 8.150 nan 0.000 0.475 346 N N -1.140 117.553 118.700 -0.011 0.000 2.368 346 N HA 0.091 4.831 4.740 -0.000 0.000 0.176 346 N C 1.117 176.631 175.510 0.006 0.000 1.021 346 N CA 1.320 54.377 53.050 0.011 0.000 0.888 346 N CB 0.419 38.917 38.487 0.018 0.000 0.995 346 N HN 0.588 nan 8.380 nan 0.000 0.437 347 G N -0.235 108.557 108.800 -0.013 0.000 2.215 347 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.187 347 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.187 347 G C -0.909 173.989 174.900 -0.004 0.000 1.039 347 G CA -0.528 44.567 45.100 -0.008 0.000 0.771 347 G HN 0.014 nan 8.290 nan 0.000 0.507 348 L N 1.650 122.856 121.223 -0.029 0.000 2.341 348 L HA 0.563 4.903 4.340 -0.000 0.000 0.278 348 L C 0.416 177.155 176.870 -0.218 0.000 1.005 348 L CA -0.150 54.684 54.840 -0.010 0.000 0.818 348 L CB 1.429 43.606 42.059 0.197 0.000 1.259 348 L HN 0.354 nan 8.230 nan 0.000 0.418 349 D N -0.294 120.009 120.400 -0.161 0.000 2.433 349 D HA -0.080 4.560 4.640 -0.000 0.000 0.211 349 D C 1.577 177.727 176.300 -0.251 0.000 1.114 349 D CA -0.251 53.606 54.000 -0.238 0.000 0.837 349 D CB -0.007 40.726 40.800 -0.111 0.000 0.984 349 D HN 0.635 nan 8.370 nan 0.000 0.505 350 W N 1.754 123.041 121.300 -0.021 0.000 2.361 350 W HA -0.251 4.409 4.660 -0.000 0.000 0.270 350 W C 1.193 177.712 176.519 -0.000 0.000 1.210 350 W CA 1.042 58.377 57.345 -0.017 0.000 1.174 350 W CB -0.760 28.691 29.460 -0.014 0.000 1.131 350 W HN 0.097 nan 8.180 nan 0.000 0.575 351 M N 2.079 121.242 119.600 -0.728 0.000 2.398 351 M HA 0.142 4.622 4.480 -0.000 0.000 0.261 351 M C 1.377 177.526 176.300 -0.252 0.000 1.125 351 M CA 0.739 55.698 55.300 -0.568 0.000 1.183 351 M CB -1.970 29.976 32.600 -1.089 0.000 1.322 351 M HN -0.012 nan 8.290 nan 0.000 0.467 352 L N 0.000 121.051 121.223 -0.286 0.000 2.949 352 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 352 L CA 0.000 54.741 54.840 -0.165 0.000 0.813 352 L CB 0.000 41.959 42.059 -0.167 0.000 0.961 352 L HN 0.000 nan 8.230 nan 0.000 0.502