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 3m9w_1_A DATA FIRST_RESID 3 DATA SEQUENCE VKIGMAIDDL RLERWQKDRD IFVKKAESLG AKVFVQSANG NEETQMSQIE DATA SEQUENCE NMINRGVDVL VIIPYNGQVL SNVVKEAKQE GIKVLAYDRM INDADIDFYI DATA SEQUENCE SFDNEKVGEL QAKALVDIVP QGNYFLMGGS PVDNNAKLFR AGQMKVLKPY DATA SEQUENCE VDSGKIKVVG DQWVDGWLPE NALKIMENAL TANNNKIDAV VASNDATAGG DATA SEQUENCE AIQALSAQGL SGKVAISGQD ADLAGIKRIA AGTQTMTVYK PITLLANTAA DATA SEQUENCE EIAVELGNGQ EPKADTTLNN GLKDVPSRLL TPIDVNKNNI KDTVIKDGFH DATA SEQUENCE KESEL 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 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.102 176.094 0.013 0.000 1.182 3 V CA 0.000 62.300 62.300 0.001 0.000 1.235 3 V CB 0.000 31.820 31.823 -0.006 0.000 1.184 4 K N 4.911 125.324 120.400 0.021 0.000 2.227 4 K HA 0.712 5.019 4.320 -0.021 0.000 0.280 4 K C -0.919 175.718 176.600 0.061 0.000 1.041 4 K CA -0.406 55.903 56.287 0.037 0.000 0.905 4 K CB 2.044 34.558 32.500 0.024 0.000 1.068 4 K HN 0.521 nan 8.250 nan 0.000 0.470 5 I N 1.285 121.912 120.570 0.095 0.000 2.404 5 I HA 0.242 4.399 4.170 -0.021 0.000 0.293 5 I C 0.408 176.615 176.117 0.151 0.000 0.992 5 I CA -0.654 60.724 61.300 0.129 0.000 1.149 5 I CB 2.047 40.159 38.000 0.187 0.000 1.315 5 I HN 0.620 nan 8.210 nan 0.000 0.446 6 G N 6.660 115.536 108.800 0.126 0.000 2.384 6 G HA2 0.549 4.496 3.960 -0.021 0.000 0.316 6 G HA3 0.549 4.496 3.960 -0.021 0.000 0.316 6 G C -0.734 174.185 174.900 0.032 0.000 1.160 6 G CA -0.509 44.672 45.100 0.135 0.000 0.936 6 G HN 0.547 nan 8.290 nan 0.000 0.455 7 M N 3.647 123.222 119.600 -0.041 0.000 2.066 7 M HA 0.603 5.070 4.480 -0.021 0.000 0.340 7 M C -0.078 176.103 176.300 -0.198 0.000 1.053 7 M CA -0.677 54.510 55.300 -0.188 0.000 0.983 7 M CB 1.229 33.646 32.600 -0.306 0.000 1.520 7 M HN 0.453 nan 8.290 nan 0.000 0.428 8 A N 7.710 130.422 122.820 -0.180 0.000 2.511 8 A HA 0.532 4.840 4.320 -0.021 0.000 0.340 8 A C -0.545 176.924 177.584 -0.192 0.000 1.396 8 A CA -0.639 51.309 52.037 -0.148 0.000 0.887 8 A CB -0.141 18.812 19.000 -0.078 0.000 1.145 8 A HN 0.907 nan 8.150 nan 0.000 0.497 9 I N 2.721 123.158 120.570 -0.222 0.000 2.371 9 I HA 0.078 4.235 4.170 -0.021 0.000 0.290 9 I C 1.199 177.238 176.117 -0.131 0.000 1.028 9 I CA -0.477 60.663 61.300 -0.267 0.000 1.345 9 I CB 1.273 39.120 38.000 -0.256 0.000 1.407 9 I HN 0.823 nan 8.210 nan 0.000 0.501 10 D N 4.411 124.749 120.400 -0.102 0.000 2.178 10 D HA -0.177 4.450 4.640 -0.021 0.000 0.201 10 D C 0.318 176.705 176.300 0.144 0.000 0.980 10 D CA 1.274 55.316 54.000 0.070 0.000 0.842 10 D CB 0.192 41.109 40.800 0.195 0.000 0.948 10 D HN 0.519 nan 8.370 nan 0.000 0.472 11 D N -0.852 119.672 120.400 0.207 0.000 2.452 11 D HA 0.165 4.792 4.640 -0.021 0.000 0.226 11 D C -0.067 176.396 176.300 0.272 0.000 1.366 11 D CA -0.461 53.678 54.000 0.231 0.000 0.986 11 D CB 0.683 41.659 40.800 0.294 0.000 1.420 11 D HN 0.022 nan 8.370 nan 0.000 0.583 12 L N 3.296 124.610 121.223 0.152 0.000 2.640 12 L HA 0.176 4.503 4.340 -0.021 0.000 0.230 12 L C 2.171 179.092 176.870 0.086 0.000 1.123 12 L CA -0.059 54.862 54.840 0.134 0.000 0.900 12 L CB 0.185 42.284 42.059 0.067 0.000 1.146 12 L HN 0.338 nan 8.230 nan 0.000 0.484 13 R N -0.238 120.307 120.500 0.074 0.000 2.346 13 R HA 0.042 4.369 4.340 -0.021 0.000 0.199 13 R C 0.057 176.380 176.300 0.039 0.000 1.015 13 R CA 0.281 56.410 56.100 0.047 0.000 1.058 13 R CB -0.087 30.238 30.300 0.041 0.000 0.921 13 R HN 0.252 nan 8.270 nan 0.000 0.475 14 L N -0.842 120.405 121.223 0.040 0.000 2.171 14 L HA 0.265 4.592 4.340 -0.021 0.000 0.253 14 L C 1.029 177.891 176.870 -0.013 0.000 1.054 14 L CA -0.683 54.159 54.840 0.003 0.000 0.927 14 L CB 1.737 43.786 42.059 -0.017 0.000 1.513 14 L HN -0.154 nan 8.230 nan 0.000 0.471 15 E N -0.281 119.890 120.200 -0.048 0.000 2.230 15 E HA -0.056 4.281 4.350 -0.021 0.000 0.192 15 E C 1.901 178.438 176.600 -0.107 0.000 0.987 15 E CA 0.891 57.261 56.400 -0.050 0.000 0.841 15 E CB 0.097 29.767 29.700 -0.049 0.000 0.783 15 E HN 0.374 nan 8.360 nan 0.000 0.481 16 R N -0.943 119.404 120.500 -0.255 0.000 2.154 16 R HA -0.176 4.151 4.340 -0.021 0.000 0.248 16 R C 0.780 176.742 176.300 -0.563 0.000 1.155 16 R CA 2.099 57.857 56.100 -0.570 0.000 0.979 16 R CB -0.200 29.518 30.300 -0.970 0.000 0.869 16 R HN 0.341 nan 8.270 nan 0.000 0.452 17 W N -1.621 119.704 121.300 0.041 0.000 2.714 17 W HA 0.226 4.873 4.660 -0.021 0.000 0.353 17 W C 1.605 178.122 176.519 -0.002 0.000 0.999 17 W CA -0.744 56.611 57.345 0.017 0.000 1.629 17 W CB 0.564 30.010 29.460 -0.023 0.000 1.106 17 W HN 0.023 nan 8.180 nan 0.000 0.545 18 Q N 0.780 120.684 119.800 0.174 0.000 2.224 18 Q HA -0.130 4.197 4.340 -0.021 0.000 0.203 18 Q C 1.985 178.051 176.000 0.111 0.000 0.970 18 Q CA 0.806 56.677 55.803 0.114 0.000 0.865 18 Q CB -0.035 28.745 28.738 0.070 0.000 0.922 18 Q HN 0.047 nan 8.270 nan 0.000 0.445 19 K N 1.192 121.670 120.400 0.129 0.000 2.062 19 K HA -0.093 4.214 4.320 -0.021 0.000 0.205 19 K C 1.473 178.174 176.600 0.167 0.000 1.051 19 K CA 1.292 57.662 56.287 0.138 0.000 0.941 19 K CB -0.224 32.366 32.500 0.150 0.000 0.719 19 K HN 0.201 nan 8.250 nan 0.000 0.440 20 D N 0.147 120.679 120.400 0.220 0.000 2.104 20 D HA -0.167 4.460 4.640 -0.021 0.000 0.194 20 D C 1.976 178.343 176.300 0.112 0.000 0.994 20 D CA 1.129 55.262 54.000 0.221 0.000 0.830 20 D CB -0.059 40.911 40.800 0.283 0.000 0.959 20 D HN 0.112 nan 8.370 nan 0.000 0.452 21 R N 0.635 121.171 120.500 0.060 0.000 2.094 21 R HA -0.174 4.153 4.340 -0.021 0.000 0.239 21 R C 1.189 177.551 176.300 0.104 0.000 1.137 21 R CA 1.879 57.991 56.100 0.021 0.000 0.943 21 R CB -0.168 30.130 30.300 -0.003 0.000 0.850 21 R HN 0.207 nan 8.270 nan 0.000 0.433 22 D N 0.280 120.739 120.400 0.098 0.000 2.097 22 D HA -0.135 4.492 4.640 -0.021 0.000 0.197 22 D C 2.076 178.437 176.300 0.102 0.000 0.984 22 D CA 1.240 55.293 54.000 0.089 0.000 0.826 22 D CB -0.301 40.541 40.800 0.071 0.000 0.973 22 D HN 0.342 nan 8.370 nan 0.000 0.460 23 I N 0.330 120.974 120.570 0.122 0.000 2.179 23 I HA -0.235 3.922 4.170 -0.021 0.000 0.242 23 I C 2.305 178.491 176.117 0.116 0.000 1.088 23 I CA 0.686 62.052 61.300 0.111 0.000 1.357 23 I CB -0.266 37.812 38.000 0.129 0.000 1.051 23 I HN -0.139 nan 8.210 nan 0.000 0.409 24 F N 1.447 121.413 119.950 0.027 0.000 2.043 24 F HA -0.287 4.227 4.527 -0.022 0.000 0.297 24 F C 2.452 178.250 175.800 -0.002 0.000 1.121 24 F CA 2.086 60.092 58.000 0.010 0.000 1.199 24 F CB -0.499 38.479 39.000 -0.036 0.000 0.968 24 F HN -0.224 nan 8.300 nan 0.000 0.478 25 V N 0.856 120.899 119.914 0.216 0.000 2.222 25 V HA -0.448 3.659 4.120 -0.021 0.000 0.252 25 V C 2.451 178.534 176.094 -0.019 0.000 1.060 25 V CA 2.686 65.042 62.300 0.093 0.000 1.027 25 V CB -1.027 30.856 31.823 0.100 0.000 0.644 25 V HN 0.401 nan 8.190 nan 0.000 0.448 26 K N 0.180 120.581 120.400 0.002 0.000 2.103 26 K HA -0.286 4.021 4.320 -0.021 0.000 0.207 26 K C 2.155 178.723 176.600 -0.054 0.000 1.048 26 K CA 2.126 58.404 56.287 -0.014 0.000 0.930 26 K CB -0.153 32.351 32.500 0.008 0.000 0.716 26 K HN 0.364 nan 8.250 nan 0.000 0.444 27 K N 0.272 120.618 120.400 -0.091 0.000 2.228 27 K HA 0.044 4.351 4.320 -0.021 0.000 0.202 27 K C 1.607 178.092 176.600 -0.191 0.000 1.051 27 K CA 1.146 57.358 56.287 -0.125 0.000 0.960 27 K CB -0.113 32.312 32.500 -0.125 0.000 0.743 27 K HN 0.231 nan 8.250 nan 0.000 0.458 28 A N 1.032 123.683 122.820 -0.282 0.000 1.855 28 A HA -0.126 4.181 4.320 -0.021 0.000 0.215 28 A C 1.933 179.432 177.584 -0.141 0.000 1.191 28 A CA 1.645 53.506 52.037 -0.293 0.000 0.613 28 A CB -0.594 18.167 19.000 -0.398 0.000 0.829 28 A HN 0.482 nan 8.150 nan 0.000 0.442 29 E N -0.093 120.053 120.200 -0.090 0.000 2.085 29 E HA -0.191 4.146 4.350 -0.021 0.000 0.194 29 E C 2.241 178.813 176.600 -0.047 0.000 0.994 29 E CA 1.398 57.770 56.400 -0.046 0.000 0.801 29 E CB -0.270 29.418 29.700 -0.021 0.000 0.743 29 E HN 0.637 nan 8.360 nan 0.000 0.453 30 S N 0.833 116.501 115.700 -0.055 0.000 2.392 30 S HA -0.172 4.285 4.470 -0.021 0.000 0.232 30 S C 1.804 176.373 174.600 -0.051 0.000 1.041 30 S CA 1.030 59.202 58.200 -0.047 0.000 1.026 30 S CB -0.193 62.977 63.200 -0.050 0.000 0.845 30 S HN 0.232 nan 8.310 nan 0.000 0.465 31 L N 0.648 121.830 121.223 -0.070 0.000 2.591 31 L HA 0.297 4.624 4.340 -0.021 0.000 0.228 31 L C 1.325 178.164 176.870 -0.051 0.000 1.133 31 L CA 0.281 55.083 54.840 -0.065 0.000 0.880 31 L CB -0.498 41.509 42.059 -0.086 0.000 1.033 31 L HN 0.586 nan 8.230 nan 0.000 0.450 32 G N 0.845 109.618 108.800 -0.045 0.000 2.520 32 G HA2 0.016 3.963 3.960 -0.021 0.000 0.264 32 G HA3 0.016 3.963 3.960 -0.021 0.000 0.264 32 G C -0.193 174.690 174.900 -0.028 0.000 1.140 32 G CA -0.041 45.041 45.100 -0.031 0.000 1.012 32 G HN 0.500 nan 8.290 nan 0.000 0.511 33 A N -0.117 122.686 122.820 -0.029 0.000 2.556 33 A HA 0.900 5.208 4.320 -0.021 0.000 0.294 33 A C -0.201 177.385 177.584 0.003 0.000 1.091 33 A CA -0.571 51.457 52.037 -0.015 0.000 0.704 33 A CB 1.529 20.514 19.000 -0.024 0.000 1.300 33 A HN 0.574 nan 8.150 nan 0.000 0.406 34 K N 0.560 120.974 120.400 0.024 0.000 2.156 34 K HA 0.647 4.954 4.320 -0.021 0.000 0.271 34 K C -1.467 175.182 176.600 0.082 0.000 0.995 34 K CA -0.347 55.968 56.287 0.046 0.000 0.890 34 K CB 1.393 33.918 32.500 0.041 0.000 1.073 34 K HN 0.441 nan 8.250 nan 0.000 0.454 35 V N 5.089 125.068 119.914 0.109 0.000 2.483 35 V HA 0.350 4.458 4.120 -0.021 0.000 0.297 35 V C -1.053 175.159 176.094 0.197 0.000 1.027 35 V CA -0.898 61.494 62.300 0.154 0.000 0.855 35 V CB 1.129 33.048 31.823 0.159 0.000 0.995 35 V HN 0.634 nan 8.190 nan 0.000 0.424 36 F N 5.862 125.834 119.950 0.036 0.000 2.427 36 F HA 0.788 5.303 4.527 -0.021 0.000 0.346 36 F C -0.417 175.385 175.800 0.003 0.000 1.120 36 F CA -0.605 57.405 58.000 0.017 0.000 1.033 36 F CB 1.571 40.577 39.000 0.010 0.000 1.126 36 F HN 0.276 nan 8.300 nan 0.000 0.462 37 V N 6.010 125.532 119.914 -0.654 0.000 2.628 37 V HA 0.541 4.648 4.120 -0.021 0.000 0.306 37 V C -0.717 174.982 176.094 -0.658 0.000 1.045 37 V CA -0.681 61.325 62.300 -0.490 0.000 0.905 37 V CB 1.762 33.428 31.823 -0.263 0.000 0.997 37 V HN 0.762 nan 8.190 nan 0.000 0.436 38 Q N 1.462 121.012 119.800 -0.416 0.000 2.456 38 Q HA 0.689 5.016 4.340 -0.021 0.000 0.283 38 Q C -1.005 174.892 176.000 -0.172 0.000 1.084 38 Q CA -0.640 54.989 55.803 -0.290 0.000 0.801 38 Q CB 2.670 31.275 28.738 -0.222 0.000 1.434 38 Q HN 0.769 nan 8.270 nan 0.000 0.419 39 S N -0.497 115.136 115.700 -0.112 0.000 2.526 39 S HA 0.654 5.111 4.470 -0.021 0.000 0.293 39 S C -0.436 174.139 174.600 -0.042 0.000 1.092 39 S CA -0.147 58.014 58.200 -0.064 0.000 0.980 39 S CB 1.670 64.851 63.200 -0.032 0.000 1.048 39 S HN 0.707 nan 8.310 nan 0.000 0.483 40 A N 3.310 126.113 122.820 -0.028 0.000 2.307 40 A HA 0.309 4.616 4.320 -0.021 0.000 0.218 40 A C 0.767 178.326 177.584 -0.042 0.000 1.228 40 A CA -0.094 51.920 52.037 -0.040 0.000 0.857 40 A CB -0.723 18.247 19.000 -0.049 0.000 0.897 40 A HN 1.006 nan 8.150 nan 0.000 0.495 41 N N -0.868 117.828 118.700 -0.007 0.000 2.710 41 N HA -0.222 4.505 4.740 -0.021 0.000 0.249 41 N C 0.909 176.411 175.510 -0.013 0.000 1.059 41 N CA 1.607 54.660 53.050 0.004 0.000 0.720 41 N CB -1.660 36.821 38.487 -0.011 0.000 0.983 41 N HN 1.357 nan 8.380 nan 0.000 0.544 42 G N -0.650 108.154 108.800 0.005 0.000 2.153 42 G HA2 -0.358 3.589 3.960 -0.021 0.000 0.252 42 G HA3 -0.358 3.589 3.960 -0.021 0.000 0.252 42 G C -0.104 174.464 174.900 -0.554 0.000 0.994 42 G CA 0.445 45.514 45.100 -0.052 0.000 0.698 42 G HN 0.666 nan 8.290 nan 0.000 0.521 43 N N 0.247 118.705 118.700 -0.402 0.000 2.424 43 N HA 0.340 5.067 4.740 -0.021 0.000 0.271 43 N C 1.157 176.436 175.510 -0.385 0.000 0.985 43 N CA -0.244 52.555 53.050 -0.418 0.000 0.921 43 N CB 1.114 39.483 38.487 -0.196 0.000 1.149 43 N HN 0.333 nan 8.380 nan 0.000 0.492 44 E N 1.938 121.887 120.200 -0.418 0.000 2.160 44 E HA -0.165 4.172 4.350 -0.021 0.000 0.195 44 E C 0.642 177.194 176.600 -0.080 0.000 0.991 44 E CA 1.452 57.751 56.400 -0.169 0.000 0.810 44 E CB 0.355 30.029 29.700 -0.043 0.000 0.742 44 E HN 0.690 nan 8.360 nan 0.000 0.466 45 E N -0.635 119.513 120.200 -0.086 0.000 2.190 45 E HA -0.030 4.307 4.350 -0.021 0.000 0.191 45 E C 1.913 178.488 176.600 -0.042 0.000 0.978 45 E CA 0.809 57.181 56.400 -0.047 0.000 0.839 45 E CB 0.232 29.910 29.700 -0.038 0.000 0.787 45 E HN 0.130 nan 8.360 nan 0.000 0.473 46 T N 1.467 115.984 114.554 -0.060 0.000 2.746 46 T HA -0.237 4.100 4.350 -0.021 0.000 0.267 46 T C 1.913 176.592 174.700 -0.034 0.000 1.039 46 T CA 1.456 63.530 62.100 -0.045 0.000 1.142 46 T CB -0.145 68.690 68.868 -0.054 0.000 0.866 46 T HN 0.161 nan 8.240 nan 0.000 0.444 47 Q N 0.086 119.861 119.800 -0.043 0.000 2.050 47 Q HA -0.116 4.211 4.340 -0.021 0.000 0.202 47 Q C 2.326 178.321 176.000 -0.008 0.000 0.980 47 Q CA 1.481 57.270 55.803 -0.023 0.000 0.840 47 Q CB -0.232 28.500 28.738 -0.009 0.000 0.898 47 Q HN 0.382 nan 8.270 nan 0.000 0.424 48 M N -0.206 119.390 119.600 -0.006 0.000 2.082 48 M HA -0.217 4.250 4.480 -0.021 0.000 0.258 48 M C 2.160 178.463 176.300 0.005 0.000 1.069 48 M CA 1.838 57.139 55.300 0.002 0.000 1.102 48 M CB -0.142 32.458 32.600 0.001 0.000 1.336 48 M HN 0.117 nan 8.290 nan 0.000 0.404 49 S N -0.312 115.388 115.700 0.001 0.000 2.359 49 S HA -0.218 4.240 4.470 -0.021 0.000 0.224 49 S C 1.834 176.446 174.600 0.020 0.000 1.035 49 S CA 1.578 59.783 58.200 0.008 0.000 1.018 49 S CB -0.363 62.839 63.200 0.004 0.000 0.876 49 S HN 0.582 nan 8.310 nan 0.000 0.448 50 Q N 0.143 119.954 119.800 0.018 0.000 2.079 50 Q HA 0.022 4.349 4.340 -0.021 0.000 0.200 50 Q C 2.172 178.200 176.000 0.047 0.000 0.974 50 Q CA 1.106 56.931 55.803 0.037 0.000 0.840 50 Q CB -0.271 28.472 28.738 0.009 0.000 0.898 50 Q HN 0.509 nan 8.270 nan 0.000 0.430 51 I N 0.550 121.136 120.570 0.026 0.000 2.179 51 I HA -0.282 3.875 4.170 -0.021 0.000 0.242 51 I C 2.402 178.539 176.117 0.033 0.000 1.088 51 I CA 1.240 62.556 61.300 0.027 0.000 1.357 51 I CB -0.156 37.853 38.000 0.014 0.000 1.051 51 I HN 0.202 nan 8.210 nan 0.000 0.409 52 E N 1.448 121.664 120.200 0.025 0.000 2.085 52 E HA -0.309 4.028 4.350 -0.021 0.000 0.194 52 E C 1.853 178.469 176.600 0.027 0.000 0.994 52 E CA 1.971 58.384 56.400 0.022 0.000 0.801 52 E CB -0.255 29.454 29.700 0.015 0.000 0.743 52 E HN 0.375 nan 8.360 nan 0.000 0.453 53 N N -0.391 118.334 118.700 0.041 0.000 2.104 53 N HA -0.182 4.545 4.740 -0.021 0.000 0.190 53 N C 1.706 177.244 175.510 0.046 0.000 1.024 53 N CA 2.026 55.105 53.050 0.048 0.000 0.853 53 N CB -0.169 38.371 38.487 0.089 0.000 1.008 53 N HN 0.261 nan 8.380 nan 0.000 0.424 54 M N -0.328 119.322 119.600 0.083 0.000 2.117 54 M HA -0.058 4.409 4.480 -0.021 0.000 0.262 54 M C 1.970 178.289 176.300 0.032 0.000 1.065 54 M CA 1.124 56.474 55.300 0.082 0.000 1.114 54 M CB -0.240 32.435 32.600 0.125 0.000 1.361 54 M HN 0.192 nan 8.290 nan 0.000 0.408 55 I N 0.590 121.177 120.570 0.027 0.000 2.118 55 I HA -0.352 3.805 4.170 -0.021 0.000 0.241 55 I C 1.767 177.884 176.117 -0.000 0.000 1.070 55 I CA 1.252 62.560 61.300 0.014 0.000 1.327 55 I CB -0.834 37.174 38.000 0.013 0.000 1.034 55 I HN 0.363 nan 8.210 nan 0.000 0.405 56 N N 1.026 119.723 118.700 -0.004 0.000 2.519 56 N HA -0.120 4.607 4.740 -0.021 0.000 0.186 56 N C 1.569 177.057 175.510 -0.037 0.000 1.062 56 N CA 0.873 53.913 53.050 -0.017 0.000 0.910 56 N CB -0.267 38.212 38.487 -0.014 0.000 0.958 56 N HN 0.436 nan 8.380 nan 0.000 0.445 57 R N -0.384 120.085 120.500 -0.051 0.000 2.317 57 R HA 0.136 4.463 4.340 -0.021 0.000 0.208 57 R C 0.701 176.962 176.300 -0.065 0.000 0.914 57 R CA 0.352 56.396 56.100 -0.092 0.000 1.060 57 R CB 0.331 30.528 30.300 -0.172 0.000 1.015 57 R HN 0.106 nan 8.270 nan 0.000 0.498 58 G N 1.832 110.612 108.800 -0.034 0.000 2.182 58 G HA2 -0.258 3.689 3.960 -0.021 0.000 0.248 58 G HA3 -0.258 3.689 3.960 -0.021 0.000 0.248 58 G C 0.287 175.180 174.900 -0.011 0.000 1.042 58 G CA 0.248 45.336 45.100 -0.021 0.000 0.775 58 G HN 0.258 nan 8.290 nan 0.000 0.501 59 V N -2.787 117.127 119.914 0.001 0.000 2.999 59 V HA 0.423 4.530 4.120 -0.021 0.000 0.307 59 V C 1.172 177.279 176.094 0.022 0.000 1.084 59 V CA 0.668 62.981 62.300 0.021 0.000 1.155 59 V CB 1.062 32.914 31.823 0.049 0.000 0.975 59 V HN 0.162 nan 8.190 nan 0.000 0.490 60 D N 1.579 121.995 120.400 0.026 0.000 2.240 60 D HA 0.144 4.771 4.640 -0.021 0.000 0.206 60 D C 0.323 176.641 176.300 0.031 0.000 0.963 60 D CA 1.034 55.047 54.000 0.022 0.000 0.863 60 D CB 0.767 41.577 40.800 0.017 0.000 0.973 60 D HN 0.485 nan 8.370 nan 0.000 0.501 61 V N 1.564 121.505 119.914 0.045 0.000 2.686 61 V HA 0.304 4.411 4.120 -0.021 0.000 0.306 61 V C -0.438 175.694 176.094 0.064 0.000 1.065 61 V CA -0.743 61.590 62.300 0.055 0.000 0.894 61 V CB 2.850 34.712 31.823 0.065 0.000 1.004 61 V HN -0.068 nan 8.190 nan 0.000 0.424 62 L N 4.487 125.742 121.223 0.054 0.000 2.282 62 L HA 0.627 4.954 4.340 -0.021 0.000 0.288 62 L C -0.683 176.206 176.870 0.031 0.000 1.033 62 L CA -0.708 54.156 54.840 0.040 0.000 0.807 62 L CB 1.864 43.942 42.059 0.032 0.000 1.209 62 L HN 0.409 nan 8.230 nan 0.000 0.423 63 V N 5.657 125.562 119.914 -0.016 0.000 2.313 63 V HA 0.425 4.533 4.120 -0.021 0.000 0.278 63 V C 0.065 176.075 176.094 -0.140 0.000 1.017 63 V CA -0.271 61.985 62.300 -0.075 0.000 0.823 63 V CB 1.434 33.130 31.823 -0.213 0.000 1.010 63 V HN 0.510 nan 8.190 nan 0.000 0.443 64 I N 5.736 126.262 120.570 -0.073 0.000 2.404 64 I HA 0.498 4.655 4.170 -0.021 0.000 0.293 64 I C -0.385 175.672 176.117 -0.099 0.000 0.992 64 I CA -0.512 60.734 61.300 -0.089 0.000 1.149 64 I CB 2.044 40.026 38.000 -0.029 0.000 1.315 64 I HN 0.410 nan 8.210 nan 0.000 0.446 65 I N 8.057 128.503 120.570 -0.207 0.000 2.337 65 I HA 0.288 4.445 4.170 -0.021 0.000 0.285 65 I C -2.325 173.711 176.117 -0.135 0.000 1.041 65 I CA -1.891 59.255 61.300 -0.256 0.000 1.199 65 I CB 1.014 38.618 38.000 -0.661 0.000 1.370 65 I HN 0.206 nan 8.210 nan 0.000 0.470 66 P HA 0.034 nan 4.420 nan 0.000 0.282 66 P C 0.117 177.466 177.300 0.081 0.000 1.262 66 P CA -0.091 63.025 63.100 0.027 0.000 0.773 66 P CB 1.052 32.765 31.700 0.022 0.000 0.879 67 Y N 4.639 124.947 120.300 0.014 0.000 2.200 67 Y HA -0.088 4.449 4.550 -0.021 0.000 0.290 67 Y C 0.519 176.447 175.900 0.046 0.000 1.137 67 Y CA 1.487 59.616 58.100 0.049 0.000 1.163 67 Y CB 0.254 38.739 38.460 0.041 0.000 0.988 67 Y HN 0.305 nan 8.280 nan 0.000 0.518 68 N N 0.042 118.861 118.700 0.198 0.000 2.519 68 N HA 0.222 4.949 4.740 -0.021 0.000 0.286 68 N C -0.289 175.258 175.510 0.062 0.000 1.079 68 N CA -0.058 53.046 53.050 0.090 0.000 0.878 68 N CB 1.429 40.018 38.487 0.171 0.000 1.375 68 N HN 0.249 nan 8.380 nan 0.000 0.514 69 G N 1.666 110.477 108.800 0.017 0.000 3.424 69 G HA2 0.035 3.983 3.960 -0.021 0.000 0.263 69 G HA3 0.035 3.983 3.960 -0.021 0.000 0.263 69 G C 0.309 175.204 174.900 -0.009 0.000 1.310 69 G CA -0.030 45.070 45.100 -0.000 0.000 1.089 69 G HN 0.558 nan 8.290 nan 0.000 0.534 70 Q N -0.615 119.188 119.800 0.006 0.000 2.322 70 Q HA 0.112 4.439 4.340 -0.021 0.000 0.250 70 Q C 1.644 177.649 176.000 0.008 0.000 0.853 70 Q CA 0.093 55.896 55.803 -0.000 0.000 0.951 70 Q CB 0.632 29.370 28.738 0.001 0.000 1.114 70 Q HN 0.344 nan 8.270 nan 0.000 0.523 71 V N 1.230 121.157 119.914 0.021 0.000 3.249 71 V HA 0.226 4.333 4.120 -0.021 0.000 0.338 71 V C 0.583 176.688 176.094 0.019 0.000 1.363 71 V CA 0.299 62.613 62.300 0.023 0.000 1.205 71 V CB -0.435 31.410 31.823 0.036 0.000 1.164 71 V HN 0.184 nan 8.190 nan 0.000 0.458 72 L N -0.575 120.656 121.223 0.013 0.000 2.959 72 L HA 0.281 4.609 4.340 -0.021 0.000 0.259 72 L C 2.038 178.911 176.870 0.006 0.000 1.185 72 L CA 0.185 55.032 54.840 0.011 0.000 0.998 72 L CB 0.360 42.426 42.059 0.013 0.000 1.337 72 L HN 0.233 nan 8.230 nan 0.000 0.555 73 S N 0.549 116.251 115.700 0.003 0.000 2.356 73 S HA -0.124 4.333 4.470 -0.021 0.000 0.223 73 S C 1.685 176.287 174.600 0.003 0.000 1.032 73 S CA 1.426 59.626 58.200 0.001 0.000 1.005 73 S CB -0.112 63.087 63.200 -0.002 0.000 0.867 73 S HN 0.488 nan 8.310 nan 0.000 0.449 74 N N 1.032 119.735 118.700 0.004 0.000 2.188 74 N HA -0.034 4.694 4.740 -0.021 0.000 0.184 74 N C 1.746 177.260 175.510 0.006 0.000 1.018 74 N CA 0.773 53.826 53.050 0.005 0.000 0.858 74 N CB -0.722 37.768 38.487 0.005 0.000 0.989 74 N HN 0.246 nan 8.380 nan 0.000 0.426 75 V N 0.478 120.397 119.914 0.008 0.000 2.548 75 V HA -0.092 4.015 4.120 -0.021 0.000 0.249 75 V C 2.038 178.139 176.094 0.011 0.000 1.055 75 V CA 1.031 63.337 62.300 0.010 0.000 1.065 75 V CB -0.167 31.662 31.823 0.011 0.000 0.681 75 V HN 0.004 nan 8.190 nan 0.000 0.462 76 V N 0.560 120.481 119.914 0.011 0.000 2.358 76 V HA -0.248 3.860 4.120 -0.021 0.000 0.246 76 V C 2.479 178.581 176.094 0.013 0.000 1.047 76 V CA 2.503 64.811 62.300 0.014 0.000 1.035 76 V CB -0.762 31.069 31.823 0.012 0.000 0.658 76 V HN 0.630 nan 8.190 nan 0.000 0.452 77 K N 0.331 120.736 120.400 0.009 0.000 2.009 77 K HA -0.283 4.024 4.320 -0.021 0.000 0.210 77 K C 2.231 178.836 176.600 0.009 0.000 1.049 77 K CA 2.212 58.504 56.287 0.008 0.000 0.929 77 K CB -0.268 32.236 32.500 0.006 0.000 0.714 77 K HN 0.554 nan 8.250 nan 0.000 0.440 78 E N -0.092 120.113 120.200 0.008 0.000 2.086 78 E HA -0.253 4.084 4.350 -0.021 0.000 0.200 78 E C 1.790 178.396 176.600 0.010 0.000 1.012 78 E CA 1.412 57.817 56.400 0.008 0.000 0.812 78 E CB -0.180 29.524 29.700 0.008 0.000 0.743 78 E HN 0.474 nan 8.360 nan 0.000 0.453 79 A N 1.192 124.019 122.820 0.013 0.000 1.877 79 A HA -0.185 4.122 4.320 -0.021 0.000 0.216 79 A C 2.049 179.642 177.584 0.016 0.000 1.186 79 A CA 1.553 53.600 52.037 0.015 0.000 0.620 79 A CB -0.337 18.674 19.000 0.019 0.000 0.822 79 A HN 0.070 nan 8.150 nan 0.000 0.443 80 K N 0.072 120.482 120.400 0.016 0.000 2.097 80 K HA -0.160 4.147 4.320 -0.021 0.000 0.206 80 K C 1.954 178.561 176.600 0.012 0.000 1.049 80 K CA 1.580 57.877 56.287 0.016 0.000 0.933 80 K CB -0.643 31.867 32.500 0.017 0.000 0.717 80 K HN 0.696 nan 8.250 nan 0.000 0.442 81 Q N 0.560 120.366 119.800 0.010 0.000 2.368 81 Q HA -0.130 4.197 4.340 -0.021 0.000 0.210 81 Q C 1.034 177.038 176.000 0.007 0.000 0.982 81 Q CA 0.933 56.741 55.803 0.007 0.000 0.884 81 Q CB 0.131 28.872 28.738 0.006 0.000 0.933 81 Q HN 0.306 nan 8.270 nan 0.000 0.460 82 E N -1.374 118.831 120.200 0.008 0.000 2.481 82 E HA 0.092 4.429 4.350 -0.021 0.000 0.198 82 E C 0.750 177.354 176.600 0.007 0.000 1.027 82 E CA 0.456 56.860 56.400 0.006 0.000 0.900 82 E CB 1.166 30.869 29.700 0.006 0.000 0.993 82 E HN 0.444 nan 8.360 nan 0.000 0.482 83 G N 2.034 110.839 108.800 0.010 0.000 2.159 83 G HA2 -0.285 3.662 3.960 -0.021 0.000 0.256 83 G HA3 -0.285 3.662 3.960 -0.021 0.000 0.256 83 G C 0.334 175.242 174.900 0.014 0.000 0.977 83 G CA 0.089 45.195 45.100 0.011 0.000 0.652 83 G HN 0.243 nan 8.290 nan 0.000 0.531 84 I N 1.326 121.906 120.570 0.016 0.000 2.474 84 I HA 0.272 4.429 4.170 -0.021 0.000 0.287 84 I C 0.663 176.797 176.117 0.028 0.000 1.048 84 I CA -0.456 60.857 61.300 0.022 0.000 1.383 84 I CB 0.812 38.826 38.000 0.023 0.000 1.412 84 I HN -0.136 nan 8.210 nan 0.000 0.531 85 K N 5.514 125.933 120.400 0.032 0.000 2.174 85 K HA 0.490 4.797 4.320 -0.021 0.000 0.275 85 K C -0.762 175.870 176.600 0.053 0.000 1.015 85 K CA -0.545 55.767 56.287 0.041 0.000 0.933 85 K CB 1.841 34.363 32.500 0.036 0.000 1.025 85 K HN 0.278 nan 8.250 nan 0.000 0.463 86 V N 3.739 123.692 119.914 0.066 0.000 2.448 86 V HA 0.319 4.426 4.120 -0.021 0.000 0.295 86 V C -0.547 175.615 176.094 0.115 0.000 1.025 86 V CA -1.070 61.274 62.300 0.074 0.000 0.859 86 V CB 1.433 33.291 31.823 0.057 0.000 0.988 86 V HN 0.565 nan 8.190 nan 0.000 0.431 87 L N 4.669 125.965 121.223 0.122 0.000 2.322 87 L HA 0.908 5.235 4.340 -0.021 0.000 0.281 87 L C 0.281 177.249 176.870 0.163 0.000 1.014 87 L CA -0.227 54.722 54.840 0.183 0.000 0.815 87 L CB 1.478 43.650 42.059 0.188 0.000 1.247 87 L HN 0.743 nan 8.230 nan 0.000 0.421 88 A N 4.784 127.731 122.820 0.211 0.000 2.269 88 A HA 0.314 4.621 4.320 -0.021 0.000 0.302 88 A C -1.236 176.505 177.584 0.261 0.000 1.266 88 A CA -0.261 51.907 52.037 0.219 0.000 0.894 88 A CB -0.321 18.812 19.000 0.222 0.000 1.147 88 A HN 0.736 nan 8.150 nan 0.000 0.537 89 Y N 2.893 123.203 120.300 0.017 0.000 2.383 89 Y HA 0.337 4.874 4.550 -0.021 0.000 0.344 89 Y C 0.966 176.827 175.900 -0.066 0.000 0.986 89 Y CA 0.855 58.907 58.100 -0.080 0.000 1.175 89 Y CB 0.675 38.995 38.460 -0.234 0.000 1.152 89 Y HN 1.048 nan 8.280 nan 0.000 0.511 90 D N 1.862 122.072 120.400 -0.317 0.000 2.845 90 D HA -0.313 4.315 4.640 -0.021 0.000 0.167 90 D C -0.051 176.402 176.300 0.255 0.000 1.672 90 D CA 1.861 55.810 54.000 -0.086 0.000 1.924 90 D CB -0.446 40.402 40.800 0.079 0.000 1.372 90 D HN 0.681 nan 8.370 nan 0.000 0.423 91 R N -0.234 120.442 120.500 0.292 0.000 2.534 91 R HA 0.473 4.801 4.340 -0.021 0.000 0.301 91 R C -0.394 175.961 176.300 0.093 0.000 0.961 91 R CA -0.849 55.383 56.100 0.221 0.000 0.871 91 R CB 1.022 31.399 30.300 0.129 0.000 1.170 91 R HN 0.099 nan 8.270 nan 0.000 0.446 92 M N 4.620 124.098 119.600 -0.203 0.000 2.245 92 M HA 0.226 4.693 4.480 -0.021 0.000 0.344 92 M C -0.986 175.187 176.300 -0.211 0.000 1.170 92 M CA 0.400 55.402 55.300 -0.496 0.000 1.135 92 M CB 0.462 32.677 32.600 -0.642 0.000 1.574 92 M HN 0.508 nan 8.290 nan 0.000 0.452 93 I N 5.234 125.702 120.570 -0.170 0.000 2.312 93 I HA 0.270 4.427 4.170 -0.021 0.000 0.290 93 I C -0.354 175.706 176.117 -0.095 0.000 1.008 93 I CA -0.346 60.902 61.300 -0.086 0.000 1.226 93 I CB 0.669 38.648 38.000 -0.035 0.000 1.371 93 I HN 0.711 nan 8.210 nan 0.000 0.468 94 N N 5.552 124.207 118.700 -0.075 0.000 2.473 94 N HA 0.207 4.934 4.740 -0.021 0.000 0.291 94 N C -0.616 174.867 175.510 -0.046 0.000 1.083 94 N CA -0.555 52.452 53.050 -0.071 0.000 0.951 94 N CB 0.724 39.172 38.487 -0.067 0.000 1.164 94 N HN 0.516 nan 8.380 nan 0.000 0.480 95 D N -0.708 119.666 120.400 -0.044 0.000 2.772 95 D HA -0.195 4.432 4.640 -0.021 0.000 0.233 95 D C -0.941 175.345 176.300 -0.022 0.000 1.143 95 D CA 0.800 54.782 54.000 -0.030 0.000 0.700 95 D CB -1.009 39.777 40.800 -0.024 0.000 1.076 95 D HN 0.546 nan 8.370 nan 0.000 0.430 96 A N -0.029 122.777 122.820 -0.024 0.000 2.454 96 A HA 0.515 4.822 4.320 -0.021 0.000 0.302 96 A C -0.302 177.276 177.584 -0.009 0.000 1.079 96 A CA -0.652 51.377 52.037 -0.014 0.000 0.731 96 A CB 1.822 20.815 19.000 -0.011 0.000 1.299 96 A HN -0.086 nan 8.150 nan 0.000 0.413 97 D N 1.780 122.180 120.400 0.001 0.000 2.994 97 D HA 0.274 4.902 4.640 -0.021 0.000 0.240 97 D C 0.482 176.793 176.300 0.019 0.000 1.195 97 D CA -0.153 53.852 54.000 0.007 0.000 0.957 97 D CB -0.812 39.993 40.800 0.009 0.000 1.105 97 D HN 0.527 nan 8.370 nan 0.000 0.477 98 I N -2.804 117.778 120.570 0.020 0.000 3.156 98 I HA 0.331 4.488 4.170 -0.021 0.000 0.306 98 I C 0.472 176.628 176.117 0.065 0.000 1.048 98 I CA -0.410 60.917 61.300 0.044 0.000 1.207 98 I CB 1.047 39.074 38.000 0.046 0.000 1.456 98 I HN -0.226 nan 8.210 nan 0.000 0.616 99 D N 0.630 121.096 120.400 0.110 0.000 2.423 99 D HA 0.256 4.883 4.640 -0.021 0.000 0.212 99 D C -0.518 175.947 176.300 0.275 0.000 1.060 99 D CA 0.917 55.009 54.000 0.153 0.000 0.872 99 D CB 0.988 41.872 40.800 0.140 0.000 1.012 99 D HN 0.447 nan 8.370 nan 0.000 0.503 100 F N -0.053 119.931 119.950 0.057 0.000 2.770 100 F HA 0.357 4.871 4.527 -0.021 0.000 0.313 100 F C -2.128 173.756 175.800 0.139 0.000 1.154 100 F CA -1.199 56.846 58.000 0.074 0.000 0.923 100 F CB 1.726 40.755 39.000 0.047 0.000 1.301 100 F HN -0.282 nan 8.300 nan 0.000 0.449 101 Y N 4.792 124.949 120.300 -0.239 0.000 2.401 101 Y HA 0.694 5.230 4.550 -0.022 0.000 0.330 101 Y C -2.063 173.763 175.900 -0.124 0.000 1.071 101 Y CA -1.439 56.587 58.100 -0.123 0.000 1.049 101 Y CB 1.441 39.796 38.460 -0.175 0.000 1.239 101 Y HN 0.590 nan 8.280 nan 0.000 0.437 102 I N 5.289 125.556 120.570 -0.505 0.000 2.406 102 I HA 0.772 4.929 4.170 -0.021 0.000 0.290 102 I C -0.874 174.695 176.117 -0.913 0.000 0.999 102 I CA 0.237 61.183 61.300 -0.589 0.000 1.124 102 I CB 1.361 39.200 38.000 -0.269 0.000 1.289 102 I HN 0.622 nan 8.210 nan 0.000 0.441 103 S N 5.136 120.362 115.700 -0.790 0.000 2.672 103 S HA 0.603 5.060 4.470 -0.021 0.000 0.271 103 S C -1.190 173.156 174.600 -0.422 0.000 1.171 103 S CA -0.568 57.304 58.200 -0.547 0.000 0.817 103 S CB 0.513 63.449 63.200 -0.439 0.000 1.150 103 S HN 0.336 nan 8.310 nan 0.000 0.478 104 F N 2.095 121.962 119.950 -0.138 0.000 2.382 104 F HA 0.341 4.857 4.527 -0.019 0.000 0.331 104 F C 0.870 176.654 175.800 -0.027 0.000 1.121 104 F CA -0.099 57.857 58.000 -0.074 0.000 1.183 104 F CB 0.589 39.560 39.000 -0.047 0.000 1.207 104 F HN 0.505 nan 8.300 nan 0.000 0.555 105 D N 2.173 122.692 120.400 0.199 0.000 2.374 105 D HA 0.030 4.657 4.640 -0.021 0.000 0.240 105 D C 0.669 177.081 176.300 0.186 0.000 1.229 105 D CA 0.135 54.216 54.000 0.135 0.000 0.895 105 D CB 0.200 41.058 40.800 0.097 0.000 1.046 105 D HN 0.358 nan 8.370 nan 0.000 0.498 106 N N 2.924 121.729 118.700 0.176 0.000 2.244 106 N HA -0.123 4.604 4.740 -0.021 0.000 0.183 106 N C 1.260 176.918 175.510 0.246 0.000 1.016 106 N CA 0.664 53.857 53.050 0.238 0.000 0.866 106 N CB 0.146 38.620 38.487 -0.020 0.000 0.980 106 N HN 0.609 nan 8.380 nan 0.000 0.430 107 E N 0.748 121.031 120.200 0.139 0.000 2.110 107 E HA -0.117 4.220 4.350 -0.021 0.000 0.193 107 E C 1.540 178.230 176.600 0.150 0.000 0.988 107 E CA 0.857 57.338 56.400 0.135 0.000 0.804 107 E CB -0.010 29.740 29.700 0.083 0.000 0.745 107 E HN 0.381 nan 8.360 nan 0.000 0.458 108 K N 0.473 120.955 120.400 0.136 0.000 2.217 108 K HA -0.065 4.242 4.320 -0.021 0.000 0.202 108 K C 2.135 178.808 176.600 0.122 0.000 1.051 108 K CA 0.484 56.840 56.287 0.114 0.000 0.952 108 K CB 0.118 32.678 32.500 0.101 0.000 0.736 108 K HN -0.050 nan 8.250 nan 0.000 0.453 109 V N 0.747 120.765 119.914 0.173 0.000 2.261 109 V HA -0.215 3.892 4.120 -0.021 0.000 0.246 109 V C 2.357 178.525 176.094 0.123 0.000 1.047 109 V CA 2.300 64.681 62.300 0.136 0.000 1.015 109 V CB -0.958 30.983 31.823 0.198 0.000 0.642 109 V HN 0.490 nan 8.190 nan 0.000 0.446 110 G N -0.686 108.256 108.800 0.236 0.000 2.442 110 G HA2 -0.247 3.700 3.960 -0.021 0.000 0.219 110 G HA3 -0.247 3.700 3.960 -0.021 0.000 0.219 110 G C 1.442 176.406 174.900 0.107 0.000 1.141 110 G CA 0.994 46.205 45.100 0.185 0.000 0.763 110 G HN 0.605 nan 8.290 nan 0.000 0.554 111 E N 0.100 120.360 120.200 0.101 0.000 2.047 111 E HA -0.046 4.291 4.350 -0.021 0.000 0.191 111 E C 2.603 179.236 176.600 0.055 0.000 0.987 111 E CA 0.602 57.045 56.400 0.073 0.000 0.799 111 E CB -0.231 29.512 29.700 0.071 0.000 0.752 111 E HN 0.395 nan 8.360 nan 0.000 0.449 112 L N 1.062 122.315 121.223 0.050 0.000 2.012 112 L HA -0.273 4.054 4.340 -0.021 0.000 0.210 112 L C 2.650 179.532 176.870 0.021 0.000 1.073 112 L CA 1.423 56.282 54.840 0.032 0.000 0.748 112 L CB -0.568 41.505 42.059 0.023 0.000 0.891 112 L HN 0.172 nan 8.230 nan 0.000 0.431 113 Q N -0.125 119.685 119.800 0.017 0.000 2.014 113 Q HA -0.259 4.068 4.340 -0.021 0.000 0.207 113 Q C 2.417 178.430 176.000 0.023 0.000 0.993 113 Q CA 2.018 57.825 55.803 0.007 0.000 0.850 113 Q CB -0.398 28.339 28.738 -0.002 0.000 0.916 113 Q HN 0.588 nan 8.270 nan 0.000 0.417 114 A N 0.838 123.680 122.820 0.037 0.000 1.969 114 A HA -0.184 4.124 4.320 -0.021 0.000 0.218 114 A C 2.008 179.604 177.584 0.020 0.000 1.169 114 A CA 1.637 53.700 52.037 0.045 0.000 0.635 114 A CB -0.288 18.732 19.000 0.033 0.000 0.810 114 A HN 0.128 nan 8.150 nan 0.000 0.445 115 K N 0.358 120.770 120.400 0.019 0.000 2.103 115 K HA 0.130 4.437 4.320 -0.021 0.000 0.204 115 K C 1.886 178.492 176.600 0.010 0.000 1.052 115 K CA 1.467 57.761 56.287 0.012 0.000 0.945 115 K CB -0.536 31.983 32.500 0.032 0.000 0.722 115 K HN 0.270 nan 8.250 nan 0.000 0.443 116 A N 0.589 123.418 122.820 0.014 0.000 2.019 116 A HA -0.047 4.260 4.320 -0.021 0.000 0.219 116 A C 2.106 179.693 177.584 0.006 0.000 1.164 116 A CA 1.310 53.352 52.037 0.009 0.000 0.644 116 A CB -0.525 18.478 19.000 0.004 0.000 0.805 116 A HN 0.314 nan 8.150 nan 0.000 0.449 117 L N -0.249 120.984 121.223 0.017 0.000 2.049 117 L HA -0.106 4.221 4.340 -0.021 0.000 0.203 117 L C 2.662 179.571 176.870 0.066 0.000 1.074 117 L CA 1.391 56.251 54.840 0.033 0.000 0.749 117 L CB -0.672 41.425 42.059 0.065 0.000 0.907 117 L HN 0.410 nan 8.230 nan 0.000 0.439 118 V N -3.154 116.766 119.914 0.010 0.000 2.720 118 V HA -0.216 3.891 4.120 -0.021 0.000 0.256 118 V C 1.801 177.856 176.094 -0.064 0.000 1.082 118 V CA 1.767 63.976 62.300 -0.152 0.000 1.101 118 V CB -0.689 30.757 31.823 -0.628 0.000 0.693 118 V HN 0.331 nan 8.190 nan 0.000 0.479 119 D N 1.398 121.790 120.400 -0.014 0.000 2.182 119 D HA -0.102 4.525 4.640 -0.021 0.000 0.201 119 D C 1.895 178.207 176.300 0.020 0.000 0.986 119 D CA 2.359 56.368 54.000 0.016 0.000 0.847 119 D CB -0.067 40.743 40.800 0.017 0.000 0.942 119 D HN 0.808 nan 8.370 nan 0.000 0.467 120 I N -3.515 117.064 120.570 0.015 0.000 4.139 120 I HA 0.116 4.274 4.170 -0.021 0.000 0.320 120 I C 0.243 176.374 176.117 0.023 0.000 1.290 120 I CA -0.014 61.295 61.300 0.015 0.000 1.253 120 I CB 0.781 38.781 38.000 0.001 0.000 1.122 120 I HN -0.328 nan 8.210 nan 0.000 0.421 121 V N 4.287 124.224 119.914 0.038 0.000 2.271 121 V HA 0.324 4.431 4.120 -0.021 0.000 0.259 121 V C -1.624 174.537 176.094 0.111 0.000 1.030 121 V CA -0.844 61.501 62.300 0.076 0.000 0.957 121 V CB 0.400 32.255 31.823 0.053 0.000 1.186 121 V HN 0.104 nan 8.190 nan 0.000 0.471 122 P HA -0.054 nan 4.420 nan 0.000 0.223 122 P C 0.310 177.676 177.300 0.111 0.000 1.151 122 P CA 0.950 64.089 63.100 0.065 0.000 0.787 122 P CB 0.624 32.407 31.700 0.139 0.000 0.788 123 Q N -0.977 118.892 119.800 0.115 0.000 2.359 123 Q HA 0.617 4.944 4.340 -0.021 0.000 0.274 123 Q C -0.146 175.932 176.000 0.129 0.000 1.074 123 Q CA -0.626 55.245 55.803 0.113 0.000 0.810 123 Q CB 2.844 31.637 28.738 0.093 0.000 1.342 123 Q HN 0.083 nan 8.270 nan 0.000 0.427 124 G N 1.521 110.405 108.800 0.140 0.000 2.350 124 G HA2 -0.022 3.925 3.960 -0.021 0.000 0.282 124 G HA3 -0.022 3.925 3.960 -0.021 0.000 0.282 124 G C -1.796 173.230 174.900 0.209 0.000 1.314 124 G CA -1.033 44.157 45.100 0.150 0.000 0.915 124 G HN 0.444 nan 8.290 nan 0.000 0.499 125 N N 0.088 118.899 118.700 0.184 0.000 2.419 125 N HA 0.606 5.333 4.740 -0.021 0.000 0.277 125 N C -1.480 174.175 175.510 0.242 0.000 1.006 125 N CA -0.080 53.085 53.050 0.191 0.000 0.923 125 N CB 1.368 39.918 38.487 0.105 0.000 1.140 125 N HN 0.382 nan 8.380 nan 0.000 0.488 126 Y N 0.932 121.250 120.300 0.031 0.000 2.429 126 Y HA 0.452 4.989 4.550 -0.022 0.000 0.342 126 Y C -0.467 175.479 175.900 0.076 0.000 1.004 126 Y CA -1.052 57.066 58.100 0.030 0.000 1.075 126 Y CB 1.305 39.754 38.460 -0.019 0.000 1.214 126 Y HN 0.400 nan 8.280 nan 0.000 0.455 127 F N 4.038 123.997 119.950 0.014 0.000 2.469 127 F HA 0.666 5.174 4.527 -0.031 0.000 0.332 127 F C -1.487 174.292 175.800 -0.034 0.000 1.103 127 F CA -1.113 56.877 58.000 -0.017 0.000 0.979 127 F CB 0.887 39.854 39.000 -0.056 0.000 1.137 127 F HN 0.273 nan 8.300 nan 0.000 0.463 128 L N 7.437 128.165 121.223 -0.824 0.000 2.265 128 L HA 0.458 4.785 4.340 -0.021 0.000 0.289 128 L C -0.423 175.989 176.870 -0.764 0.000 1.033 128 L CA -0.505 53.978 54.840 -0.594 0.000 0.814 128 L CB 1.488 43.253 42.059 -0.489 0.000 1.203 128 L HN 0.687 nan 8.230 nan 0.000 0.423 129 M N 3.735 123.129 119.600 -0.344 0.000 2.131 129 M HA 0.431 4.899 4.480 -0.021 0.000 0.345 129 M C 0.322 176.422 176.300 -0.333 0.000 1.060 129 M CA -0.355 54.822 55.300 -0.205 0.000 1.011 129 M CB 0.778 33.431 32.600 0.087 0.000 1.328 129 M HN 0.616 nan 8.290 nan 0.000 0.396 130 G N 2.318 110.732 108.800 -0.643 0.000 2.651 130 G HA2 0.503 4.450 3.960 -0.021 0.000 0.260 130 G HA3 0.503 4.450 3.960 -0.021 0.000 0.260 130 G C 0.253 174.911 174.900 -0.403 0.000 1.216 130 G CA -0.315 44.358 45.100 -0.712 0.000 0.913 130 G HN 0.813 nan 8.290 nan 0.000 0.535 131 G N -1.092 107.431 108.800 -0.462 0.000 2.504 131 G HA2 0.365 4.312 3.960 -0.021 0.000 0.257 131 G HA3 0.365 4.312 3.960 -0.021 0.000 0.257 131 G C 0.611 175.084 174.900 -0.712 0.000 1.451 131 G CA 0.395 44.624 45.100 -1.451 0.000 1.059 131 G HN 0.938 nan 8.290 nan 0.000 0.550 132 S N 0.878 115.974 115.700 -1.006 0.000 2.544 132 S HA 0.135 4.593 4.470 -0.021 0.000 0.290 132 S C -0.808 173.731 174.600 -0.101 0.000 1.276 132 S CA -0.640 57.368 58.200 -0.320 0.000 1.075 132 S CB 0.961 64.078 63.200 -0.139 0.000 0.849 132 S HN 0.324 nan 8.310 nan 0.000 0.494 133 P HA -0.002 nan 4.420 nan 0.000 0.234 133 P C 0.890 177.982 177.300 -0.347 0.000 1.167 133 P CA 0.616 63.460 63.100 -0.427 0.000 0.763 133 P CB -0.275 31.181 31.700 -0.405 0.000 0.835 134 V N -4.512 115.304 119.914 -0.164 0.000 3.483 134 V HA 0.328 4.436 4.120 -0.021 0.000 0.301 134 V C 0.235 176.303 176.094 -0.044 0.000 1.389 134 V CA -0.245 61.989 62.300 -0.110 0.000 1.101 134 V CB -0.671 31.115 31.823 -0.061 0.000 0.971 134 V HN -0.163 nan 8.190 nan 0.000 0.434 135 D N 1.343 121.742 120.400 -0.001 0.000 2.317 135 D HA 0.227 4.854 4.640 -0.021 0.000 0.234 135 D C 0.954 177.278 176.300 0.040 0.000 1.112 135 D CA -0.004 54.056 54.000 0.101 0.000 0.840 135 D CB 1.492 42.486 40.800 0.323 0.000 1.078 135 D HN 0.196 nan 8.370 nan 0.000 0.486 136 N N 3.309 122.011 118.700 0.002 0.000 2.223 136 N HA -0.159 4.568 4.740 -0.021 0.000 0.185 136 N C 1.121 176.594 175.510 -0.062 0.000 1.016 136 N CA 0.979 54.005 53.050 -0.039 0.000 0.863 136 N CB 0.159 38.615 38.487 -0.051 0.000 0.983 136 N HN 0.333 nan 8.380 nan 0.000 0.429 137 N N 0.383 119.047 118.700 -0.060 0.000 2.120 137 N HA -0.123 4.605 4.740 -0.021 0.000 0.188 137 N C 1.572 176.841 175.510 -0.401 0.000 1.024 137 N CA 1.197 54.073 53.050 -0.289 0.000 0.852 137 N CB -0.638 37.744 38.487 -0.175 0.000 1.003 137 N HN 0.346 nan 8.380 nan 0.000 0.424 138 A N 1.794 124.703 122.820 0.150 0.000 1.892 138 A HA -0.188 4.120 4.320 -0.021 0.000 0.218 138 A C 2.159 179.960 177.584 0.362 0.000 1.188 138 A CA 1.535 53.829 52.037 0.428 0.000 0.631 138 A CB -0.421 18.809 19.000 0.384 0.000 0.822 138 A HN 0.262 nan 8.150 nan 0.000 0.447 139 K N -0.496 120.010 120.400 0.176 0.000 2.097 139 K HA -0.006 4.302 4.320 -0.021 0.000 0.205 139 K C 1.912 178.572 176.600 0.100 0.000 1.050 139 K CA 1.171 57.557 56.287 0.165 0.000 0.938 139 K CB -0.372 32.125 32.500 -0.005 0.000 0.718 139 K HN 0.498 nan 8.250 nan 0.000 0.442 140 L N 0.042 121.235 121.223 -0.050 0.000 2.046 140 L HA -0.186 4.141 4.340 -0.021 0.000 0.208 140 L C 2.338 179.218 176.870 0.015 0.000 1.077 140 L CA 1.280 56.072 54.840 -0.081 0.000 0.747 140 L CB -0.624 41.313 42.059 -0.203 0.000 0.896 140 L HN 0.060 nan 8.230 nan 0.000 0.432 141 F N 0.356 120.408 119.950 0.170 0.000 2.095 141 F HA -0.226 4.289 4.527 -0.019 0.000 0.298 141 F C 2.804 178.669 175.800 0.109 0.000 1.104 141 F CA 1.386 59.473 58.000 0.145 0.000 1.232 141 F CB -0.953 38.162 39.000 0.191 0.000 0.987 141 F HN 0.005 nan 8.300 nan 0.000 0.475 142 R N 0.982 121.658 120.500 0.293 0.000 2.092 142 R HA -0.039 4.289 4.340 -0.021 0.000 0.231 142 R C 2.133 178.517 176.300 0.141 0.000 1.119 142 R CA 1.394 57.599 56.100 0.174 0.000 0.970 142 R CB -0.996 29.440 30.300 0.227 0.000 0.864 142 R HN 0.196 nan 8.270 nan 0.000 0.440 143 A N -0.340 122.565 122.820 0.142 0.000 1.883 143 A HA -0.050 4.257 4.320 -0.021 0.000 0.217 143 A C 2.404 180.043 177.584 0.091 0.000 1.186 143 A CA 1.772 53.868 52.037 0.099 0.000 0.624 143 A CB -1.488 17.557 19.000 0.075 0.000 0.822 143 A HN 0.520 nan 8.150 nan 0.000 0.444 144 G N -0.964 107.904 108.800 0.114 0.000 2.418 144 G HA2 -0.229 3.718 3.960 -0.021 0.000 0.217 144 G HA3 -0.229 3.718 3.960 -0.021 0.000 0.217 144 G C 1.586 176.541 174.900 0.092 0.000 1.158 144 G CA 1.063 46.228 45.100 0.108 0.000 0.771 144 G HN 0.645 nan 8.290 nan 0.000 0.545 145 Q N -0.569 119.290 119.800 0.097 0.000 2.045 145 Q HA -0.126 4.201 4.340 -0.021 0.000 0.206 145 Q C 2.677 178.701 176.000 0.041 0.000 0.991 145 Q CA 1.637 57.477 55.803 0.062 0.000 0.851 145 Q CB -0.260 28.506 28.738 0.048 0.000 0.911 145 Q HN 0.316 nan 8.270 nan 0.000 0.418 146 M N 0.373 119.997 119.600 0.041 0.000 2.296 146 M HA -0.100 4.367 4.480 -0.021 0.000 0.265 146 M C 1.884 178.206 176.300 0.037 0.000 1.064 146 M CA 1.316 56.633 55.300 0.028 0.000 1.109 146 M CB -0.679 31.941 32.600 0.032 0.000 1.396 146 M HN 0.120 nan 8.290 nan 0.000 0.430 147 K N 0.091 120.520 120.400 0.048 0.000 2.057 147 K HA -0.109 4.198 4.320 -0.021 0.000 0.207 147 K C 1.915 178.550 176.600 0.058 0.000 1.049 147 K CA 1.162 57.478 56.287 0.048 0.000 0.931 147 K CB 0.133 32.663 32.500 0.052 0.000 0.714 147 K HN 0.122 nan 8.250 nan 0.000 0.440 148 V N 1.174 121.125 119.914 0.061 0.000 2.453 148 V HA -0.178 3.929 4.120 -0.021 0.000 0.247 148 V C 2.064 178.227 176.094 0.114 0.000 1.048 148 V CA 1.323 63.673 62.300 0.082 0.000 1.049 148 V CB -0.200 31.657 31.823 0.056 0.000 0.672 148 V HN 0.305 nan 8.190 nan 0.000 0.457 149 L N -0.280 120.974 121.223 0.051 0.000 2.179 149 L HA -0.105 4.222 4.340 -0.021 0.000 0.208 149 L C 2.474 179.408 176.870 0.106 0.000 1.096 149 L CA 1.249 56.103 54.840 0.023 0.000 0.779 149 L CB -0.566 41.444 42.059 -0.082 0.000 0.922 149 L HN 0.304 nan 8.230 nan 0.000 0.443 150 K N 0.958 121.397 120.400 0.065 0.000 2.052 150 K HA -0.204 4.103 4.320 -0.021 0.000 0.215 150 K C -0.567 176.047 176.600 0.023 0.000 1.053 150 K CA 2.116 58.424 56.287 0.035 0.000 0.934 150 K CB -0.870 31.644 32.500 0.024 0.000 0.717 150 K HN 0.185 nan 8.250 nan 0.000 0.450 151 P HA -0.156 nan 4.420 nan 0.000 0.220 151 P C 0.746 177.950 177.300 -0.160 0.000 1.148 151 P CA 1.409 64.450 63.100 -0.098 0.000 0.803 151 P CB -0.068 31.526 31.700 -0.177 0.000 0.782 152 Y N -0.377 119.879 120.300 -0.074 0.000 2.286 152 Y HA -0.093 4.458 4.550 0.003 0.000 0.293 152 Y C 2.663 178.504 175.900 -0.097 0.000 1.124 152 Y CA 0.677 58.719 58.100 -0.096 0.000 1.178 152 Y CB -1.152 37.214 38.460 -0.157 0.000 1.010 152 Y HN -0.279 nan 8.280 nan 0.000 0.536 153 V N 0.206 120.157 119.914 0.060 0.000 2.270 153 V HA -0.270 3.837 4.120 -0.021 0.000 0.245 153 V C 1.643 177.735 176.094 -0.002 0.000 1.043 153 V CA 2.159 64.462 62.300 0.005 0.000 1.014 153 V CB -0.558 31.258 31.823 -0.012 0.000 0.645 153 V HN 0.339 nan 8.190 nan 0.000 0.447 154 D N 0.615 121.009 120.400 -0.010 0.000 2.218 154 D HA -0.119 4.508 4.640 -0.021 0.000 0.204 154 D C 2.261 178.547 176.300 -0.024 0.000 0.976 154 D CA 1.677 55.667 54.000 -0.017 0.000 0.853 154 D CB -0.281 40.505 40.800 -0.022 0.000 0.939 154 D HN 0.617 nan 8.370 nan 0.000 0.481 155 S N -1.154 114.524 115.700 -0.037 0.000 2.603 155 S HA 0.250 4.708 4.470 -0.021 0.000 0.220 155 S C 1.785 176.374 174.600 -0.019 0.000 0.967 155 S CA 0.561 58.736 58.200 -0.042 0.000 0.920 155 S CB 0.228 63.380 63.200 -0.081 0.000 0.773 155 S HN 0.316 nan 8.310 nan 0.000 0.529 156 G N 1.607 110.404 108.800 -0.004 0.000 2.159 156 G HA2 -0.297 3.651 3.960 -0.021 0.000 0.256 156 G HA3 -0.297 3.651 3.960 -0.021 0.000 0.256 156 G C 0.806 175.719 174.900 0.023 0.000 0.977 156 G CA 0.557 45.662 45.100 0.008 0.000 0.652 156 G HN 0.533 nan 8.290 nan 0.000 0.531 157 K N -0.757 119.664 120.400 0.035 0.000 2.167 157 K HA 0.281 4.588 4.320 -0.021 0.000 0.203 157 K C 0.968 177.611 176.600 0.072 0.000 1.052 157 K CA 0.759 57.089 56.287 0.071 0.000 0.956 157 K CB 0.348 32.923 32.500 0.125 0.000 0.735 157 K HN 0.490 nan 8.250 nan 0.000 0.451 158 I N 1.008 121.601 120.570 0.039 0.000 2.545 158 I HA 0.161 4.318 4.170 -0.021 0.000 0.292 158 I C -0.746 175.363 176.117 -0.013 0.000 1.040 158 I CA -0.814 60.468 61.300 -0.031 0.000 1.068 158 I CB 2.124 39.964 38.000 -0.267 0.000 1.251 158 I HN -0.167 nan 8.210 nan 0.000 0.424 159 K N 6.162 126.582 120.400 0.033 0.000 2.339 159 K HA 0.498 4.805 4.320 -0.021 0.000 0.264 159 K C -1.264 175.376 176.600 0.067 0.000 0.986 159 K CA -0.558 55.754 56.287 0.042 0.000 0.866 159 K CB 1.577 34.109 32.500 0.053 0.000 1.103 159 K HN 0.374 nan 8.250 nan 0.000 0.441 160 V N 5.745 125.680 119.914 0.036 0.000 2.439 160 V HA -0.001 4.106 4.120 -0.021 0.000 0.271 160 V C 1.041 177.166 176.094 0.052 0.000 1.040 160 V CA -0.159 62.166 62.300 0.041 0.000 1.002 160 V CB 0.867 32.682 31.823 -0.014 0.000 1.000 160 V HN 0.726 nan 8.190 nan 0.000 0.477 161 V N 2.061 122.033 119.914 0.097 0.000 3.483 161 V HA 0.769 4.876 4.120 -0.021 0.000 0.301 161 V C 0.669 176.865 176.094 0.170 0.000 1.389 161 V CA 0.587 62.959 62.300 0.119 0.000 1.101 161 V CB -0.182 31.721 31.823 0.134 0.000 0.971 161 V HN 0.961 nan 8.190 nan 0.000 0.434 162 G N -0.204 108.653 108.800 0.093 0.000 2.387 162 G HA2 0.492 4.439 3.960 -0.021 0.000 0.294 162 G HA3 0.492 4.439 3.960 -0.021 0.000 0.294 162 G C -2.565 172.009 174.900 -0.543 0.000 1.509 162 G CA 0.135 45.267 45.100 0.052 0.000 0.806 162 G HN 0.352 nan 8.290 nan 0.000 0.546 163 D N -0.361 119.727 120.400 -0.520 0.000 2.484 163 D HA 0.419 5.046 4.640 -0.021 0.000 0.206 163 D C -0.882 175.208 176.300 -0.350 0.000 1.322 163 D CA -0.256 53.379 54.000 -0.608 0.000 0.913 163 D CB 1.278 41.886 40.800 -0.320 0.000 1.559 163 D HN 0.315 nan 8.370 nan 0.000 0.565 164 Q N 2.150 121.691 119.800 -0.431 0.000 2.416 164 Q HA 0.413 4.740 4.340 -0.021 0.000 0.281 164 Q C -1.162 174.664 176.000 -0.290 0.000 1.067 164 Q CA -0.581 55.146 55.803 -0.127 0.000 0.809 164 Q CB 1.824 30.631 28.738 0.115 0.000 1.418 164 Q HN 0.455 nan 8.270 nan 0.000 0.411 165 W N 0.630 121.888 121.300 -0.070 0.000 2.478 165 W HA 0.504 5.157 4.660 -0.012 0.000 0.318 165 W C -0.080 176.364 176.519 -0.125 0.000 1.062 165 W CA -0.650 56.620 57.345 -0.125 0.000 1.210 165 W CB 1.197 30.577 29.460 -0.134 0.000 1.325 165 W HN 0.163 nan 8.180 nan 0.000 0.496 166 V N 4.513 124.416 119.914 -0.019 0.000 2.387 166 V HA -0.006 4.101 4.120 -0.021 0.000 0.260 166 V C 0.031 176.083 176.094 -0.071 0.000 1.054 166 V CA -0.497 61.774 62.300 -0.048 0.000 0.967 166 V CB -0.443 31.332 31.823 -0.080 0.000 1.036 166 V HN 0.377 nan 8.190 nan 0.000 0.481 167 D N 4.494 124.894 120.400 0.000 0.000 2.493 167 D HA 0.242 4.869 4.640 -0.021 0.000 0.240 167 D C 1.370 177.687 176.300 0.028 0.000 1.142 167 D CA 1.584 55.588 54.000 0.006 0.000 0.872 167 D CB 0.870 41.686 40.800 0.027 0.000 1.173 167 D HN 0.912 nan 8.370 nan 0.000 0.467 168 G N 2.248 111.079 108.800 0.051 0.000 2.180 168 G HA2 -0.342 3.605 3.960 -0.021 0.000 0.263 168 G HA3 -0.342 3.605 3.960 -0.021 0.000 0.263 168 G C 0.565 175.649 174.900 0.307 0.000 0.989 168 G CA 0.424 45.621 45.100 0.162 0.000 0.692 168 G HN 0.688 nan 8.290 nan 0.000 0.526 169 W N -2.105 119.247 121.300 0.086 0.000 3.904 169 W HA -0.213 4.432 4.660 -0.025 0.000 0.312 169 W C 1.149 177.702 176.519 0.057 0.000 1.159 169 W CA 0.511 57.905 57.345 0.081 0.000 0.704 169 W CB -1.981 27.528 29.460 0.081 0.000 2.209 169 W HN 0.430 nan 8.180 nan 0.000 1.468 170 L N 2.111 123.457 121.223 0.205 0.000 2.562 170 L HA -0.027 4.300 4.340 -0.021 0.000 0.271 170 L C -0.608 176.327 176.870 0.108 0.000 1.167 170 L CA -1.104 53.818 54.840 0.136 0.000 0.917 170 L CB 0.146 42.261 42.059 0.094 0.000 1.187 170 L HN -0.331 nan 8.230 nan 0.000 0.482 171 P HA -0.173 nan 4.420 nan 0.000 0.218 171 P C 1.081 178.408 177.300 0.045 0.000 1.148 171 P CA 1.031 64.173 63.100 0.069 0.000 0.822 171 P CB 0.255 31.987 31.700 0.054 0.000 0.784 172 E N -0.889 119.336 120.200 0.041 0.000 2.150 172 E HA -0.123 4.214 4.350 -0.021 0.000 0.193 172 E C 1.732 178.348 176.600 0.026 0.000 0.985 172 E CA 0.765 57.181 56.400 0.027 0.000 0.814 172 E CB -0.918 28.797 29.700 0.025 0.000 0.752 172 E HN 0.290 nan 8.360 nan 0.000 0.466 173 N N 1.024 119.746 118.700 0.037 0.000 2.106 173 N HA -0.095 4.632 4.740 -0.021 0.000 0.188 173 N C 1.743 177.270 175.510 0.029 0.000 1.029 173 N CA 1.478 54.548 53.050 0.034 0.000 0.848 173 N CB -0.377 38.135 38.487 0.042 0.000 1.007 173 N HN 0.149 nan 8.380 nan 0.000 0.423 174 A N 1.613 124.454 122.820 0.035 0.000 1.978 174 A HA -0.089 4.219 4.320 -0.021 0.000 0.220 174 A C 2.249 179.832 177.584 -0.000 0.000 1.170 174 A CA 0.880 52.934 52.037 0.027 0.000 0.636 174 A CB -0.685 18.340 19.000 0.042 0.000 0.810 174 A HN 0.360 nan 8.150 nan 0.000 0.448 175 L N -0.906 120.316 121.223 -0.001 0.000 2.027 175 L HA -0.163 4.164 4.340 -0.021 0.000 0.206 175 L C 2.416 179.266 176.870 -0.034 0.000 1.074 175 L CA 2.554 57.382 54.840 -0.020 0.000 0.745 175 L CB -0.333 41.719 42.059 -0.011 0.000 0.898 175 L HN 0.404 nan 8.230 nan 0.000 0.433 176 K N 0.472 120.861 120.400 -0.018 0.000 2.097 176 K HA -0.132 4.175 4.320 -0.021 0.000 0.205 176 K C 1.869 178.449 176.600 -0.034 0.000 1.050 176 K CA 1.544 57.819 56.287 -0.021 0.000 0.938 176 K CB -0.272 32.226 32.500 -0.003 0.000 0.718 176 K HN 0.417 nan 8.250 nan 0.000 0.442 177 I N 0.140 120.696 120.570 -0.023 0.000 2.179 177 I HA -0.268 3.889 4.170 -0.021 0.000 0.242 177 I C 2.352 178.374 176.117 -0.159 0.000 1.088 177 I CA 1.204 62.488 61.300 -0.026 0.000 1.357 177 I CB -0.207 37.825 38.000 0.052 0.000 1.051 177 I HN 0.269 nan 8.210 nan 0.000 0.409 178 M N 0.905 120.397 119.600 -0.180 0.000 2.080 178 M HA -0.245 4.223 4.480 -0.021 0.000 0.260 178 M C 2.060 178.217 176.300 -0.238 0.000 1.068 178 M CA 1.941 57.069 55.300 -0.287 0.000 1.109 178 M CB -0.411 32.077 32.600 -0.187 0.000 1.342 178 M HN 0.113 nan 8.290 nan 0.000 0.405 179 E N -0.536 119.579 120.200 -0.142 0.000 2.058 179 E HA -0.217 4.120 4.350 -0.021 0.000 0.194 179 E C 1.824 178.361 176.600 -0.105 0.000 0.997 179 E CA 1.334 57.670 56.400 -0.106 0.000 0.801 179 E CB -0.329 29.331 29.700 -0.067 0.000 0.746 179 E HN 0.536 nan 8.360 nan 0.000 0.450 180 N N 0.807 119.449 118.700 -0.096 0.000 2.061 180 N HA -0.195 4.532 4.740 -0.021 0.000 0.193 180 N C 1.708 177.157 175.510 -0.102 0.000 1.030 180 N CA 1.543 54.550 53.050 -0.072 0.000 0.856 180 N CB -0.510 37.953 38.487 -0.039 0.000 1.023 180 N HN 0.173 nan 8.380 nan 0.000 0.424 181 A N 1.099 123.791 122.820 -0.213 0.000 1.877 181 A HA -0.054 4.253 4.320 -0.021 0.000 0.216 181 A C 2.447 179.914 177.584 -0.196 0.000 1.186 181 A CA 0.986 52.851 52.037 -0.287 0.000 0.620 181 A CB -0.828 17.642 19.000 -0.882 0.000 0.822 181 A HN 0.234 nan 8.150 nan 0.000 0.443 182 L N -0.772 120.329 121.223 -0.202 0.000 2.042 182 L HA -0.193 4.134 4.340 -0.021 0.000 0.210 182 L C 2.843 179.666 176.870 -0.080 0.000 1.076 182 L CA 1.839 56.601 54.840 -0.131 0.000 0.749 182 L CB -0.925 41.061 42.059 -0.121 0.000 0.893 182 L HN 0.365 nan 8.230 nan 0.000 0.432 183 T N -0.198 114.314 114.554 -0.071 0.000 2.643 183 T HA -0.182 4.156 4.350 -0.021 0.000 0.264 183 T C 1.991 176.674 174.700 -0.029 0.000 1.045 183 T CA 1.420 63.494 62.100 -0.043 0.000 1.155 183 T CB -0.321 68.525 68.868 -0.037 0.000 0.863 183 T HN 0.447 nan 8.240 nan 0.000 0.420 184 A N 1.682 124.487 122.820 -0.025 0.000 2.032 184 A HA -0.153 4.154 4.320 -0.021 0.000 0.221 184 A C 1.845 179.429 177.584 0.000 0.000 1.165 184 A CA 1.908 53.943 52.037 -0.004 0.000 0.645 184 A CB -0.618 18.389 19.000 0.012 0.000 0.807 184 A HN 0.580 nan 8.150 nan 0.000 0.453 185 N N -1.129 117.565 118.700 -0.011 0.000 2.203 185 N HA 0.087 4.814 4.740 -0.021 0.000 0.207 185 N C 0.140 175.644 175.510 -0.010 0.000 1.130 185 N CA 0.320 53.369 53.050 -0.002 0.000 0.861 185 N CB 0.263 38.754 38.487 0.006 0.000 1.005 185 N HN 0.439 nan 8.380 nan 0.000 0.507 186 N N 1.633 120.323 118.700 -0.017 0.000 2.725 186 N HA -0.256 4.471 4.740 -0.021 0.000 0.251 186 N C -0.765 174.732 175.510 -0.022 0.000 1.031 186 N CA 0.706 53.746 53.050 -0.017 0.000 0.720 186 N CB -1.303 37.179 38.487 -0.009 0.000 0.930 186 N HN 0.246 nan 8.380 nan 0.000 0.543 187 N N -2.060 116.619 118.700 -0.035 0.000 2.857 187 N HA -0.246 4.482 4.740 -0.021 0.000 0.242 187 N C -0.899 174.591 175.510 -0.033 0.000 0.983 187 N CA 1.573 54.598 53.050 -0.042 0.000 0.934 187 N CB -0.909 37.555 38.487 -0.037 0.000 1.115 187 N HN 0.706 nan 8.380 nan 0.000 0.593 188 K N 0.717 121.106 120.400 -0.020 0.000 2.155 188 K HA 0.324 4.631 4.320 -0.021 0.000 0.240 188 K C -0.112 176.486 176.600 -0.003 0.000 1.193 188 K CA 0.346 56.628 56.287 -0.008 0.000 1.104 188 K CB 0.187 32.690 32.500 0.004 0.000 1.558 188 K HN 0.279 nan 8.250 nan 0.000 0.313 189 I N 1.162 121.720 120.570 -0.020 0.000 2.534 189 I HA 0.091 4.248 4.170 -0.021 0.000 0.288 189 I C 0.131 176.219 176.117 -0.049 0.000 1.077 189 I CA -0.537 60.751 61.300 -0.020 0.000 1.051 189 I CB 2.142 40.115 38.000 -0.045 0.000 1.234 189 I HN 0.355 nan 8.210 nan 0.000 0.425 190 D N 4.773 125.138 120.400 -0.058 0.000 2.366 190 D HA 0.271 4.898 4.640 -0.021 0.000 0.205 190 D C 0.402 176.559 176.300 -0.237 0.000 1.022 190 D CA 0.526 54.464 54.000 -0.104 0.000 0.868 190 D CB 1.191 41.967 40.800 -0.041 0.000 0.953 190 D HN 0.526 nan 8.370 nan 0.000 0.514 191 A N 0.312 122.912 122.820 -0.368 0.000 2.577 191 A HA 0.509 4.816 4.320 -0.021 0.000 0.297 191 A C -1.420 175.940 177.584 -0.373 0.000 1.060 191 A CA -0.579 51.141 52.037 -0.528 0.000 0.697 191 A CB 1.637 19.938 19.000 -1.167 0.000 1.281 191 A HN -0.105 nan 8.150 nan 0.000 0.402 192 V N 2.075 121.865 119.914 -0.207 0.000 2.444 192 V HA 0.395 4.502 4.120 -0.021 0.000 0.294 192 V C -0.214 175.856 176.094 -0.040 0.000 1.022 192 V CA -0.566 61.714 62.300 -0.035 0.000 0.850 192 V CB 1.642 33.469 31.823 0.008 0.000 0.992 192 V HN 0.737 nan 8.190 nan 0.000 0.426 193 V N 4.700 124.613 119.914 -0.003 0.000 2.222 193 V HA 0.533 4.640 4.120 -0.021 0.000 0.253 193 V C 0.825 176.906 176.094 -0.022 0.000 1.210 193 V CA -0.281 62.014 62.300 -0.007 0.000 1.079 193 V CB 0.367 32.201 31.823 0.018 0.000 1.265 193 V HN 0.909 nan 8.190 nan 0.000 0.494 194 A N 3.114 125.930 122.820 -0.006 0.000 2.316 194 A HA 0.626 4.933 4.320 -0.021 0.000 0.284 194 A C 1.086 178.676 177.584 0.010 0.000 1.115 194 A CA -0.284 51.757 52.037 0.007 0.000 0.812 194 A CB 0.911 19.926 19.000 0.025 0.000 1.064 194 A HN 0.603 nan 8.150 nan 0.000 0.489 195 S N 0.513 116.247 115.700 0.057 0.000 2.517 195 S HA 0.068 4.525 4.470 -0.021 0.000 0.214 195 S C 0.518 175.170 174.600 0.087 0.000 0.991 195 S CA 0.300 58.550 58.200 0.084 0.000 0.906 195 S CB -0.294 63.033 63.200 0.212 0.000 0.789 195 S HN 0.938 nan 8.310 nan 0.000 0.513 196 N N -0.068 118.733 118.700 0.168 0.000 3.039 196 N HA 0.249 4.976 4.740 -0.021 0.000 0.257 196 N C -0.806 174.731 175.510 0.044 0.000 1.497 196 N CA -0.506 52.573 53.050 0.047 0.000 0.861 196 N CB 0.225 38.697 38.487 -0.025 0.000 1.479 196 N HN -0.346 nan 8.380 nan 0.000 0.547 197 D N 0.062 120.464 120.400 0.003 0.000 2.149 197 D HA 0.099 4.726 4.640 -0.021 0.000 0.201 197 D C 1.658 177.976 176.300 0.031 0.000 0.972 197 D CA 1.894 55.901 54.000 0.011 0.000 0.835 197 D CB -0.353 40.450 40.800 0.006 0.000 0.966 197 D HN 0.669 nan 8.370 nan 0.000 0.476 198 A N 0.323 123.172 122.820 0.048 0.000 1.930 198 A HA -0.129 4.178 4.320 -0.021 0.000 0.217 198 A C 2.314 179.953 177.584 0.092 0.000 1.175 198 A CA 2.315 54.390 52.037 0.065 0.000 0.627 198 A CB -0.884 18.160 19.000 0.074 0.000 0.815 198 A HN 0.377 nan 8.150 nan 0.000 0.443 199 T N -2.522 112.116 114.554 0.141 0.000 2.896 199 T HA 0.207 4.544 4.350 -0.021 0.000 0.263 199 T C 1.985 176.727 174.700 0.069 0.000 1.050 199 T CA 1.299 63.474 62.100 0.125 0.000 1.140 199 T CB -0.512 68.459 68.868 0.172 0.000 0.877 199 T HN 0.501 nan 8.240 nan 0.000 0.457 200 A N 1.981 124.836 122.820 0.058 0.000 1.908 200 A HA 0.186 4.493 4.320 -0.021 0.000 0.218 200 A C 2.696 180.286 177.584 0.009 0.000 1.181 200 A CA 1.804 53.855 52.037 0.024 0.000 0.627 200 A CB -1.685 17.322 19.000 0.012 0.000 0.818 200 A HN 0.614 nan 8.150 nan 0.000 0.445 201 G N -0.603 108.205 108.800 0.013 0.000 2.446 201 G HA2 -0.014 3.933 3.960 -0.021 0.000 0.217 201 G HA3 -0.014 3.933 3.960 -0.021 0.000 0.217 201 G C 1.541 176.440 174.900 -0.001 0.000 1.168 201 G CA 1.297 46.398 45.100 0.002 0.000 0.771 201 G HN 0.729 nan 8.290 nan 0.000 0.551 202 G N 0.992 109.798 108.800 0.010 0.000 2.418 202 G HA2 0.062 4.010 3.960 -0.021 0.000 0.217 202 G HA3 0.062 4.010 3.960 -0.021 0.000 0.217 202 G C 2.045 176.937 174.900 -0.013 0.000 1.158 202 G CA 1.507 46.609 45.100 0.004 0.000 0.771 202 G HN 0.654 nan 8.290 nan 0.000 0.545 203 A N 0.737 123.548 122.820 -0.015 0.000 1.902 203 A HA 0.076 4.383 4.320 -0.021 0.000 0.217 203 A C 2.370 179.925 177.584 -0.048 0.000 1.181 203 A CA 1.169 53.181 52.037 -0.041 0.000 0.623 203 A CB -0.347 18.631 19.000 -0.036 0.000 0.818 203 A HN 0.368 nan 8.150 nan 0.000 0.443 204 I N -0.390 120.159 120.570 -0.035 0.000 2.361 204 I HA -0.309 3.848 4.170 -0.021 0.000 0.251 204 I C 2.711 178.806 176.117 -0.037 0.000 1.133 204 I CA 1.292 62.570 61.300 -0.038 0.000 1.413 204 I CB -0.317 37.665 38.000 -0.030 0.000 1.073 204 I HN 0.465 nan 8.210 nan 0.000 0.424 205 Q N 0.410 120.191 119.800 -0.032 0.000 2.079 205 Q HA -0.173 4.154 4.340 -0.021 0.000 0.200 205 Q C 2.485 178.463 176.000 -0.037 0.000 0.974 205 Q CA 1.676 57.461 55.803 -0.030 0.000 0.840 205 Q CB -0.240 28.484 28.738 -0.023 0.000 0.898 205 Q HN 0.585 nan 8.270 nan 0.000 0.430 206 A N 0.812 123.605 122.820 -0.046 0.000 1.898 206 A HA -0.122 4.185 4.320 -0.021 0.000 0.216 206 A C 2.071 179.619 177.584 -0.061 0.000 1.181 206 A CA 0.906 52.909 52.037 -0.057 0.000 0.620 206 A CB -0.577 18.378 19.000 -0.075 0.000 0.819 206 A HN 0.254 nan 8.150 nan 0.000 0.442 207 L N -0.900 120.285 121.223 -0.064 0.000 2.017 207 L HA -0.173 4.155 4.340 -0.021 0.000 0.208 207 L C 2.895 179.736 176.870 -0.049 0.000 1.073 207 L CA 1.517 56.319 54.840 -0.062 0.000 0.745 207 L CB -0.548 41.472 42.059 -0.064 0.000 0.894 207 L HN 0.443 nan 8.230 nan 0.000 0.432 208 S N -0.298 115.377 115.700 -0.042 0.000 2.365 208 S HA -0.235 4.222 4.470 -0.021 0.000 0.225 208 S C 2.054 176.634 174.600 -0.033 0.000 1.039 208 S CA 1.381 59.560 58.200 -0.035 0.000 1.033 208 S CB -0.210 62.972 63.200 -0.031 0.000 0.887 208 S HN 0.469 nan 8.310 nan 0.000 0.447 209 A N 0.114 122.914 122.820 -0.034 0.000 2.178 209 A HA -0.021 4.286 4.320 -0.021 0.000 0.218 209 A C 1.886 179.451 177.584 -0.032 0.000 1.157 209 A CA 1.066 53.084 52.037 -0.031 0.000 0.689 209 A CB -0.207 18.775 19.000 -0.031 0.000 0.787 209 A HN 0.533 nan 8.150 nan 0.000 0.465 210 Q N -1.911 117.867 119.800 -0.036 0.000 2.217 210 Q HA 0.222 4.549 4.340 -0.021 0.000 0.217 210 Q C 1.012 176.993 176.000 -0.032 0.000 0.844 210 Q CA 0.664 56.445 55.803 -0.036 0.000 0.957 210 Q CB 0.566 29.278 28.738 -0.044 0.000 1.127 210 Q HN 0.939 nan 8.270 nan 0.000 0.503 211 G N 1.265 110.047 108.800 -0.031 0.000 2.136 211 G HA2 -0.248 3.699 3.960 -0.021 0.000 0.242 211 G HA3 -0.248 3.699 3.960 -0.021 0.000 0.242 211 G C 0.581 175.463 174.900 -0.030 0.000 0.989 211 G CA 0.424 45.507 45.100 -0.028 0.000 0.682 211 G HN 0.385 nan 8.290 nan 0.000 0.522 212 L N 1.197 122.399 121.223 -0.036 0.000 2.693 212 L HA 0.248 4.575 4.340 -0.021 0.000 0.235 212 L C 1.818 178.663 176.870 -0.042 0.000 1.127 212 L CA 0.578 55.395 54.840 -0.040 0.000 0.914 212 L CB 0.232 42.262 42.059 -0.048 0.000 1.193 212 L HN 0.482 nan 8.230 nan 0.000 0.502 213 S N 0.186 115.863 115.700 -0.039 0.000 2.549 213 S HA 0.295 4.752 4.470 -0.021 0.000 0.286 213 S C 1.361 175.940 174.600 -0.035 0.000 1.314 213 S CA 0.298 58.475 58.200 -0.038 0.000 1.062 213 S CB 1.038 64.217 63.200 -0.034 0.000 0.865 213 S HN 0.535 nan 8.310 nan 0.000 0.498 214 G N 3.453 112.231 108.800 -0.036 0.000 2.205 214 G HA2 -0.292 3.656 3.960 -0.021 0.000 0.261 214 G HA3 -0.292 3.656 3.960 -0.021 0.000 0.261 214 G C 0.695 175.574 174.900 -0.034 0.000 0.980 214 G CA 0.644 45.724 45.100 -0.033 0.000 0.632 214 G HN 0.724 nan 8.290 nan 0.000 0.533 215 K N -0.844 119.533 120.400 -0.038 0.000 2.365 215 K HA 0.403 4.710 4.320 -0.021 0.000 0.195 215 K C 0.613 177.184 176.600 -0.049 0.000 1.079 215 K CA 0.471 56.736 56.287 -0.038 0.000 0.979 215 K CB 1.101 33.581 32.500 -0.035 0.000 0.929 215 K HN 0.222 nan 8.250 nan 0.000 0.523 216 V N 2.478 122.356 119.914 -0.060 0.000 2.350 216 V HA 0.315 4.422 4.120 -0.021 0.000 0.276 216 V C -0.144 175.895 176.094 -0.092 0.000 1.028 216 V CA -1.044 61.207 62.300 -0.082 0.000 0.860 216 V CB 0.940 32.711 31.823 -0.086 0.000 0.990 216 V HN 0.215 nan 8.190 nan 0.000 0.453 217 A N 6.493 129.243 122.820 -0.116 0.000 2.511 217 A HA 0.589 4.896 4.320 -0.021 0.000 0.242 217 A C -0.369 177.137 177.584 -0.129 0.000 1.069 217 A CA 0.318 52.285 52.037 -0.117 0.000 0.763 217 A CB 0.008 18.928 19.000 -0.134 0.000 1.001 217 A HN 0.922 nan 8.150 nan 0.000 0.498 218 I N 1.860 122.377 120.570 -0.088 0.000 2.692 218 I HA 0.456 4.613 4.170 -0.021 0.000 0.293 218 I C 0.090 176.178 176.117 -0.048 0.000 1.200 218 I CA -0.296 60.961 61.300 -0.072 0.000 1.036 218 I CB 2.139 40.105 38.000 -0.057 0.000 1.258 218 I HN 0.799 nan 8.210 nan 0.000 0.421 219 S N 4.911 120.588 115.700 -0.039 0.000 2.687 219 S HA 0.983 5.440 4.470 -0.021 0.000 0.283 219 S C -0.162 174.423 174.600 -0.025 0.000 1.170 219 S CA 0.015 58.197 58.200 -0.029 0.000 1.008 219 S CB 1.868 65.055 63.200 -0.023 0.000 1.026 219 S HN 1.000 nan 8.310 nan 0.000 0.541 220 G N -0.423 108.358 108.800 -0.032 0.000 2.815 220 G HA2 0.631 4.578 3.960 -0.021 0.000 0.305 220 G HA3 0.631 4.578 3.960 -0.021 0.000 0.305 220 G C -1.814 173.040 174.900 -0.077 0.000 1.277 220 G CA -0.726 44.351 45.100 -0.038 0.000 0.795 220 G HN 0.929 nan 8.290 nan 0.000 0.528 221 Q N -1.280 118.468 119.800 -0.087 0.000 2.479 221 Q HA 0.477 4.804 4.340 -0.021 0.000 0.276 221 Q C -1.306 174.639 176.000 -0.091 0.000 0.989 221 Q CA -0.210 55.512 55.803 -0.134 0.000 0.864 221 Q CB 1.853 30.421 28.738 -0.284 0.000 1.444 221 Q HN 0.500 nan 8.270 nan 0.000 0.388 222 D N 0.894 121.255 120.400 -0.065 0.000 1.762 222 D HA -0.156 4.472 4.640 -0.021 0.000 0.198 222 D C 0.041 176.432 176.300 0.151 0.000 1.111 222 D CA 1.537 55.537 54.000 -0.000 0.000 1.150 222 D CB -1.285 39.507 40.800 -0.013 0.000 1.326 222 D HN 1.341 nan 8.370 nan 0.000 0.637 223 A N 0.390 123.291 122.820 0.135 0.000 2.869 223 A HA -0.202 4.105 4.320 -0.021 0.000 0.280 223 A C -0.210 177.579 177.584 0.343 0.000 1.458 223 A CA 1.352 53.518 52.037 0.215 0.000 0.776 223 A CB -1.662 17.475 19.000 0.229 0.000 1.028 223 A HN 0.299 nan 8.150 nan 0.000 0.547 224 D N -0.749 119.772 120.400 0.203 0.000 2.478 224 D HA 0.171 4.798 4.640 -0.021 0.000 0.234 224 D C 1.438 177.766 176.300 0.046 0.000 1.154 224 D CA 0.364 54.450 54.000 0.144 0.000 0.874 224 D CB 0.338 41.166 40.800 0.047 0.000 1.198 224 D HN 0.514 nan 8.370 nan 0.000 0.455 225 L N 3.451 124.590 121.223 -0.141 0.000 1.997 225 L HA -0.280 4.047 4.340 -0.021 0.000 0.216 225 L C 2.082 178.823 176.870 -0.214 0.000 1.074 225 L CA 2.565 57.134 54.840 -0.451 0.000 0.763 225 L CB -0.961 40.812 42.059 -0.476 0.000 0.890 225 L HN 0.528 nan 8.230 nan 0.000 0.434 226 A N -0.816 121.929 122.820 -0.125 0.000 1.940 226 A HA -0.134 4.173 4.320 -0.021 0.000 0.219 226 A C 2.326 179.873 177.584 -0.061 0.000 1.176 226 A CA 1.787 53.776 52.037 -0.082 0.000 0.631 226 A CB -1.588 17.380 19.000 -0.053 0.000 0.814 226 A HN 0.595 nan 8.150 nan 0.000 0.446 227 G N 0.039 108.813 108.800 -0.043 0.000 2.414 227 G HA2 -0.139 3.808 3.960 -0.021 0.000 0.215 227 G HA3 -0.139 3.808 3.960 -0.021 0.000 0.215 227 G C 1.409 176.289 174.900 -0.034 0.000 1.188 227 G CA 1.010 46.096 45.100 -0.024 0.000 0.783 227 G HN 0.353 nan 8.290 nan 0.000 0.537 228 I N 1.133 121.676 120.570 -0.045 0.000 2.194 228 I HA -0.180 3.978 4.170 -0.021 0.000 0.246 228 I C 2.625 178.704 176.117 -0.064 0.000 1.093 228 I CA 1.437 62.706 61.300 -0.052 0.000 1.355 228 I CB -0.878 37.075 38.000 -0.078 0.000 1.046 228 I HN 0.237 nan 8.210 nan 0.000 0.413 229 K N 0.330 120.680 120.400 -0.083 0.000 2.002 229 K HA -0.141 4.167 4.320 -0.021 0.000 0.209 229 K C 2.237 178.807 176.600 -0.050 0.000 1.048 229 K CA 1.182 57.427 56.287 -0.070 0.000 0.930 229 K CB -0.201 32.253 32.500 -0.078 0.000 0.714 229 K HN 0.232 nan 8.250 nan 0.000 0.438 230 R N 0.711 121.184 120.500 -0.045 0.000 2.113 230 R HA -0.168 4.160 4.340 -0.021 0.000 0.244 230 R C 2.341 178.622 176.300 -0.033 0.000 1.142 230 R CA 1.677 57.755 56.100 -0.036 0.000 0.953 230 R CB -0.567 29.713 30.300 -0.032 0.000 0.860 230 R HN 0.241 nan 8.270 nan 0.000 0.438 231 I N 0.342 120.893 120.570 -0.032 0.000 2.226 231 I HA -0.276 3.881 4.170 -0.021 0.000 0.245 231 I C 2.629 178.730 176.117 -0.027 0.000 1.100 231 I CA 1.291 62.575 61.300 -0.027 0.000 1.374 231 I CB -0.441 37.546 38.000 -0.023 0.000 1.057 231 I HN 0.219 nan 8.210 nan 0.000 0.413 232 A N 0.642 123.444 122.820 -0.030 0.000 1.933 232 A HA -0.133 4.174 4.320 -0.021 0.000 0.218 232 A C 2.427 179.995 177.584 -0.027 0.000 1.175 232 A CA 1.855 53.875 52.037 -0.029 0.000 0.628 232 A CB -0.691 18.289 19.000 -0.034 0.000 0.814 232 A HN 0.448 nan 8.150 nan 0.000 0.444 233 A N -2.298 120.505 122.820 -0.029 0.000 2.169 233 A HA 0.397 4.704 4.320 -0.021 0.000 0.212 233 A C 1.896 179.465 177.584 -0.025 0.000 1.153 233 A CA 1.331 53.352 52.037 -0.027 0.000 0.756 233 A CB -0.711 18.271 19.000 -0.030 0.000 0.813 233 A HN 1.878 nan 8.150 nan 0.000 0.471 234 G N -1.547 107.238 108.800 -0.026 0.000 2.176 234 G HA2 -0.299 3.648 3.960 -0.021 0.000 0.232 234 G HA3 -0.299 3.648 3.960 -0.021 0.000 0.232 234 G C 1.072 175.955 174.900 -0.028 0.000 0.986 234 G CA 1.237 46.322 45.100 -0.025 0.000 0.643 234 G HN 1.277 nan 8.290 nan 0.000 0.522 235 T N -2.611 111.926 114.554 -0.030 0.000 3.067 235 T HA 0.395 4.732 4.350 -0.021 0.000 0.257 235 T C 0.834 175.513 174.700 -0.034 0.000 1.105 235 T CA 1.365 63.445 62.100 -0.032 0.000 1.104 235 T CB 0.497 69.346 68.868 -0.032 0.000 0.925 235 T HN 0.616 nan 8.240 nan 0.000 0.498 236 Q N -0.108 119.674 119.800 -0.031 0.000 2.342 236 Q HA 0.445 4.772 4.340 -0.021 0.000 0.267 236 Q C 0.215 176.197 176.000 -0.030 0.000 1.038 236 Q CA -0.546 55.238 55.803 -0.031 0.000 0.832 236 Q CB 1.986 30.709 28.738 -0.026 0.000 1.323 236 Q HN 0.121 nan 8.270 nan 0.000 0.448 237 T N 2.532 117.066 114.554 -0.032 0.000 2.809 237 T HA 0.081 4.418 4.350 -0.021 0.000 0.260 237 T C 0.136 174.823 174.700 -0.022 0.000 1.039 237 T CA 1.230 63.313 62.100 -0.029 0.000 1.141 237 T CB 0.022 68.869 68.868 -0.036 0.000 0.869 237 T HN 0.692 nan 8.240 nan 0.000 0.437 238 M N -1.198 118.389 119.600 -0.021 0.000 2.833 238 M HA 0.678 5.145 4.480 -0.021 0.000 0.270 238 M C -1.008 175.282 176.300 -0.016 0.000 1.209 238 M CA -0.848 54.443 55.300 -0.015 0.000 0.826 238 M CB 1.726 34.319 32.600 -0.011 0.000 1.657 238 M HN -0.176 nan 8.290 nan 0.000 0.492 239 T N -0.278 114.269 114.554 -0.012 0.000 2.812 239 T HA 0.876 5.213 4.350 -0.021 0.000 0.294 239 T C -1.862 172.831 174.700 -0.013 0.000 1.159 239 T CA -0.580 61.511 62.100 -0.015 0.000 1.008 239 T CB 1.851 70.719 68.868 0.000 0.000 1.289 239 T HN 0.776 nan 8.240 nan 0.000 0.514 240 V N 3.195 123.089 119.914 -0.033 0.000 2.409 240 V HA 0.494 4.602 4.120 -0.021 0.000 0.291 240 V C -1.179 174.890 176.094 -0.042 0.000 1.020 240 V CA -0.815 61.455 62.300 -0.050 0.000 0.848 240 V CB 1.187 32.947 31.823 -0.106 0.000 0.990 240 V HN 0.807 nan 8.190 nan 0.000 0.430 241 Y N 5.090 125.267 120.300 -0.204 0.000 2.342 241 Y HA 0.569 5.106 4.550 -0.023 0.000 0.334 241 Y C 0.100 175.718 175.900 -0.471 0.000 1.067 241 Y CA -1.449 56.474 58.100 -0.294 0.000 1.128 241 Y CB 1.501 39.829 38.460 -0.220 0.000 1.200 241 Y HN 0.562 nan 8.280 nan 0.000 0.464 242 K N 8.197 127.971 120.400 -1.043 0.000 2.592 242 K HA 0.288 4.595 4.320 -0.021 0.000 0.212 242 K C -2.844 173.012 176.600 -1.240 0.000 1.013 242 K CA -1.911 53.458 56.287 -1.530 0.000 1.034 242 K CB 0.999 32.628 32.500 -1.452 0.000 1.292 242 K HN 0.433 nan 8.250 nan 0.000 0.521 243 P HA -0.009 nan 4.420 nan 0.000 0.262 243 P C 0.864 178.098 177.300 -0.109 0.000 1.199 243 P CA -0.072 62.585 63.100 -0.738 0.000 0.763 243 P CB 0.647 32.075 31.700 -0.453 0.000 0.790 244 I N 2.456 122.985 120.570 -0.067 0.000 2.226 244 I HA -0.189 3.968 4.170 -0.021 0.000 0.245 244 I C 2.055 178.256 176.117 0.140 0.000 1.100 244 I CA 1.629 63.000 61.300 0.118 0.000 1.374 244 I CB -1.559 36.530 38.000 0.149 0.000 1.057 244 I HN 0.301 nan 8.210 nan 0.000 0.413 245 T N 1.825 116.439 114.554 0.100 0.000 2.665 245 T HA -0.208 4.129 4.350 -0.021 0.000 0.268 245 T C 1.969 176.715 174.700 0.077 0.000 1.035 245 T CA 1.524 63.682 62.100 0.096 0.000 1.151 245 T CB -0.458 68.459 68.868 0.081 0.000 0.862 245 T HN 0.193 nan 8.240 nan 0.000 0.438 246 L N 0.747 122.007 121.223 0.062 0.000 2.046 246 L HA 0.033 4.360 4.340 -0.021 0.000 0.208 246 L C 2.137 178.980 176.870 -0.044 0.000 1.077 246 L CA 1.477 56.329 54.840 0.019 0.000 0.747 246 L CB -0.725 41.358 42.059 0.040 0.000 0.896 246 L HN 0.196 nan 8.230 nan 0.000 0.432 247 L N -0.357 120.843 121.223 -0.038 0.000 2.027 247 L HA -0.007 4.320 4.340 -0.021 0.000 0.206 247 L C 2.479 179.387 176.870 0.063 0.000 1.074 247 L CA 2.078 56.836 54.840 -0.137 0.000 0.745 247 L CB -1.071 40.944 42.059 -0.073 0.000 0.898 247 L HN 0.245 nan 8.230 nan 0.000 0.433 248 A N -0.521 122.435 122.820 0.225 0.000 1.898 248 A HA -0.190 4.117 4.320 -0.021 0.000 0.216 248 A C 2.091 179.828 177.584 0.256 0.000 1.181 248 A CA 1.751 54.017 52.037 0.381 0.000 0.620 248 A CB -0.833 18.367 19.000 0.333 0.000 0.819 248 A HN 0.571 nan 8.150 nan 0.000 0.442 249 N N -0.086 118.682 118.700 0.113 0.000 2.084 249 N HA -0.104 4.623 4.740 -0.021 0.000 0.190 249 N C 1.716 177.226 175.510 -0.000 0.000 1.030 249 N CA 2.079 55.144 53.050 0.025 0.000 0.849 249 N CB -0.806 37.687 38.487 0.009 0.000 1.012 249 N HN 0.484 nan 8.380 nan 0.000 0.423 250 T N 0.315 114.870 114.554 0.003 0.000 2.867 250 T HA -0.001 4.337 4.350 -0.021 0.000 0.268 250 T C 1.893 176.600 174.700 0.012 0.000 1.057 250 T CA 1.129 63.213 62.100 -0.027 0.000 1.136 250 T CB -0.327 68.498 68.868 -0.071 0.000 0.874 250 T HN 0.321 nan 8.240 nan 0.000 0.466 251 A N 1.550 124.444 122.820 0.123 0.000 1.902 251 A HA 0.188 4.496 4.320 -0.021 0.000 0.217 251 A C 2.658 180.424 177.584 0.303 0.000 1.181 251 A CA 1.715 53.928 52.037 0.294 0.000 0.623 251 A CB -1.100 18.271 19.000 0.618 0.000 0.818 251 A HN 0.498 nan 8.150 nan 0.000 0.443 252 A N 0.162 122.986 122.820 0.007 0.000 1.877 252 A HA -0.192 4.116 4.320 -0.021 0.000 0.216 252 A C 1.873 179.321 177.584 -0.228 0.000 1.186 252 A CA 1.698 53.427 52.037 -0.513 0.000 0.620 252 A CB -0.639 17.899 19.000 -0.769 0.000 0.822 252 A HN 0.642 nan 8.150 nan 0.000 0.443 253 E N -0.228 119.885 120.200 -0.145 0.000 2.160 253 E HA -0.158 4.179 4.350 -0.021 0.000 0.195 253 E C 1.813 178.336 176.600 -0.128 0.000 0.991 253 E CA 1.255 57.583 56.400 -0.121 0.000 0.810 253 E CB -0.326 29.318 29.700 -0.094 0.000 0.742 253 E HN 0.717 nan 8.360 nan 0.000 0.466 254 I N 1.002 121.492 120.570 -0.133 0.000 2.353 254 I HA -0.208 3.949 4.170 -0.021 0.000 0.248 254 I C 2.523 178.534 176.117 -0.177 0.000 1.119 254 I CA 0.705 61.860 61.300 -0.243 0.000 1.417 254 I CB -0.276 37.534 38.000 -0.317 0.000 1.078 254 I HN 0.093 nan 8.210 nan 0.000 0.421 255 A N 0.660 123.451 122.820 -0.048 0.000 1.855 255 A HA -0.142 4.165 4.320 -0.021 0.000 0.215 255 A C 2.444 180.011 177.584 -0.028 0.000 1.191 255 A CA 1.596 53.648 52.037 0.024 0.000 0.613 255 A CB -1.013 18.102 19.000 0.193 0.000 0.829 255 A HN 0.188 nan 8.150 nan 0.000 0.442 256 V N 0.231 120.106 119.914 -0.065 0.000 2.282 256 V HA -0.335 3.772 4.120 -0.021 0.000 0.249 256 V C 2.466 178.520 176.094 -0.067 0.000 1.057 256 V CA 2.514 64.774 62.300 -0.066 0.000 1.032 256 V CB -0.942 30.828 31.823 -0.088 0.000 0.645 256 V HN 0.656 nan 8.190 nan 0.000 0.447 257 E N -0.411 119.733 120.200 -0.094 0.000 2.049 257 E HA -0.284 4.053 4.350 -0.021 0.000 0.198 257 E C 2.157 178.704 176.600 -0.089 0.000 1.007 257 E CA 1.616 57.956 56.400 -0.100 0.000 0.809 257 E CB -0.286 29.328 29.700 -0.145 0.000 0.749 257 E HN 0.322 nan 8.360 nan 0.000 0.450 258 L N 0.357 121.516 121.223 -0.106 0.000 2.043 258 L HA -0.157 4.170 4.340 -0.021 0.000 0.212 258 L C 2.373 179.225 176.870 -0.031 0.000 1.075 258 L CA 2.080 56.879 54.840 -0.068 0.000 0.752 258 L CB -1.210 40.814 42.059 -0.058 0.000 0.891 258 L HN 0.209 nan 8.230 nan 0.000 0.432 259 G N -0.760 108.025 108.800 -0.026 0.000 2.421 259 G HA2 -0.257 3.690 3.960 -0.021 0.000 0.216 259 G HA3 -0.257 3.690 3.960 -0.021 0.000 0.216 259 G C 1.213 176.104 174.900 -0.015 0.000 1.171 259 G CA 0.565 45.659 45.100 -0.011 0.000 0.775 259 G HN 0.429 nan 8.290 nan 0.000 0.543 260 N N 1.373 120.059 118.700 -0.025 0.000 2.416 260 N HA 0.102 4.829 4.740 -0.021 0.000 0.215 260 N C 1.682 177.180 175.510 -0.020 0.000 1.208 260 N CA 0.784 53.821 53.050 -0.022 0.000 0.834 260 N CB -0.094 38.376 38.487 -0.028 0.000 1.072 260 N HN 0.413 nan 8.380 nan 0.000 0.472 261 G N 0.504 109.294 108.800 -0.017 0.000 2.200 261 G HA2 -0.351 3.596 3.960 -0.021 0.000 0.268 261 G HA3 -0.351 3.596 3.960 -0.021 0.000 0.268 261 G C 0.289 175.180 174.900 -0.015 0.000 0.986 261 G CA 0.506 45.599 45.100 -0.011 0.000 0.677 261 G HN 0.449 nan 8.290 nan 0.000 0.532 262 Q N 0.207 119.991 119.800 -0.027 0.000 2.471 262 Q HA 0.404 4.732 4.340 -0.021 0.000 0.223 262 Q C 0.508 176.488 176.000 -0.034 0.000 1.045 262 Q CA 0.214 55.999 55.803 -0.030 0.000 0.956 262 Q CB 0.449 29.162 28.738 -0.041 0.000 1.249 262 Q HN 0.563 nan 8.270 nan 0.000 0.549 263 E N 1.475 121.661 120.200 -0.022 0.000 2.121 263 E HA 0.323 4.660 4.350 -0.021 0.000 0.255 263 E C -2.614 173.978 176.600 -0.013 0.000 0.906 263 E CA -2.157 54.242 56.400 -0.002 0.000 0.745 263 E CB 0.668 30.384 29.700 0.027 0.000 1.155 263 E HN 0.228 nan 8.360 nan 0.000 0.424 264 P HA 0.173 nan 4.420 nan 0.000 0.272 264 P C -0.926 176.406 177.300 0.054 0.000 1.223 264 P CA -0.509 62.517 63.100 -0.124 0.000 0.784 264 P CB 0.474 31.893 31.700 -0.468 0.000 0.923 265 K N 1.214 121.647 120.400 0.056 0.000 2.383 265 K HA 0.492 4.799 4.320 -0.021 0.000 0.286 265 K C 0.149 176.868 176.600 0.198 0.000 1.051 265 K CA 0.105 56.454 56.287 0.103 0.000 0.974 265 K CB -0.180 32.350 32.500 0.050 0.000 0.968 265 K HN 0.471 nan 8.250 nan 0.000 0.475 266 A N 2.773 125.700 122.820 0.179 0.000 2.317 266 A HA 0.274 4.581 4.320 -0.021 0.000 0.327 266 A C 0.201 177.804 177.584 0.032 0.000 1.178 266 A CA -0.770 51.337 52.037 0.116 0.000 0.817 266 A CB 0.551 19.562 19.000 0.019 0.000 1.189 266 A HN 0.736 nan 8.150 nan 0.000 0.489 267 D N 0.498 120.898 120.400 0.000 0.000 2.117 267 D HA -0.023 4.604 4.640 -0.021 0.000 0.197 267 D C 0.842 177.131 176.300 -0.018 0.000 0.987 267 D CA 2.187 56.181 54.000 -0.010 0.000 0.829 267 D CB 0.359 41.145 40.800 -0.023 0.000 0.961 267 D HN 0.564 nan 8.370 nan 0.000 0.460 268 T N -2.085 112.443 114.554 -0.042 0.000 2.630 268 T HA 0.297 4.635 4.350 -0.021 0.000 0.300 268 T C -1.552 173.112 174.700 -0.060 0.000 1.261 268 T CA -0.402 61.675 62.100 -0.037 0.000 1.060 268 T CB 1.625 70.478 68.868 -0.024 0.000 1.670 268 T HN -0.260 nan 8.240 nan 0.000 0.473 269 T N 1.971 116.498 114.554 -0.046 0.000 2.965 269 T HA 0.605 4.942 4.350 -0.021 0.000 0.306 269 T C -1.014 173.660 174.700 -0.043 0.000 0.991 269 T CA -0.390 61.678 62.100 -0.053 0.000 1.001 269 T CB 0.212 69.057 68.868 -0.038 0.000 0.984 269 T HN 0.358 nan 8.240 nan 0.000 0.446 270 L N 3.757 124.950 121.223 -0.049 0.000 2.307 270 L HA 0.556 4.883 4.340 -0.021 0.000 0.282 270 L C 0.619 177.448 176.870 -0.069 0.000 1.051 270 L CA -0.996 53.813 54.840 -0.051 0.000 0.804 270 L CB 1.062 43.092 42.059 -0.050 0.000 1.197 270 L HN 0.471 nan 8.230 nan 0.000 0.431 271 N N 2.474 121.136 118.700 -0.064 0.000 2.426 271 N HA 0.062 4.790 4.740 -0.021 0.000 0.275 271 N C -0.034 175.428 175.510 -0.080 0.000 1.019 271 N CA -0.296 52.717 53.050 -0.062 0.000 0.941 271 N CB 1.157 39.616 38.487 -0.046 0.000 1.123 271 N HN 0.670 nan 8.380 nan 0.000 0.486 272 N N 2.866 121.516 118.700 -0.084 0.000 2.230 272 N HA 0.086 4.813 4.740 -0.021 0.000 0.202 272 N C 0.520 175.988 175.510 -0.070 0.000 1.119 272 N CA 0.221 53.213 53.050 -0.097 0.000 0.851 272 N CB 0.022 38.438 38.487 -0.119 0.000 0.990 272 N HN 0.689 nan 8.380 nan 0.000 0.497 273 G N 0.414 109.182 108.800 -0.054 0.000 2.370 273 G HA2 -0.127 3.820 3.960 -0.021 0.000 0.268 273 G HA3 -0.127 3.820 3.960 -0.021 0.000 0.268 273 G C -0.059 174.821 174.900 -0.034 0.000 1.122 273 G CA 0.346 45.421 45.100 -0.041 0.000 0.963 273 G HN 0.659 nan 8.290 nan 0.000 0.500 274 L N -2.290 118.914 121.223 -0.031 0.000 1.457 274 L HA 0.427 4.754 4.340 -0.021 0.000 0.147 274 L C 0.003 176.861 176.870 -0.020 0.000 1.318 274 L CA 2.095 56.921 54.840 -0.023 0.000 1.241 274 L CB -0.715 41.331 42.059 -0.022 0.000 2.558 274 L HN 1.006 nan 8.230 nan 0.000 0.487 275 K N 0.177 120.562 120.400 -0.025 0.000 2.556 275 K HA 0.348 4.655 4.320 -0.021 0.000 0.289 275 K C -1.781 174.801 176.600 -0.031 0.000 1.040 275 K CA -0.262 56.012 56.287 -0.022 0.000 0.894 275 K CB 1.030 33.523 32.500 -0.013 0.000 1.547 275 K HN -0.016 nan 8.250 nan 0.000 0.417 276 D N 1.556 121.940 120.400 -0.027 0.000 2.313 276 D HA 0.268 4.895 4.640 -0.021 0.000 0.239 276 D C -0.287 175.989 176.300 -0.039 0.000 1.142 276 D CA -0.282 53.697 54.000 -0.036 0.000 0.847 276 D CB 1.542 42.325 40.800 -0.028 0.000 1.082 276 D HN 0.267 nan 8.370 nan 0.000 0.480 277 V N 4.691 124.569 119.914 -0.060 0.000 2.406 277 V HA 0.210 4.317 4.120 -0.021 0.000 0.272 277 V C -2.047 173.969 176.094 -0.130 0.000 1.043 277 V CA -1.722 60.534 62.300 -0.072 0.000 0.915 277 V CB 1.127 32.903 31.823 -0.079 0.000 0.988 277 V HN 0.321 nan 8.190 nan 0.000 0.466 278 P HA 0.170 nan 4.420 nan 0.000 0.265 278 P C -0.536 176.311 177.300 -0.754 0.000 1.193 278 P CA 0.346 63.255 63.100 -0.318 0.000 0.765 278 P CB 0.454 32.059 31.700 -0.159 0.000 0.823 279 S N 2.756 118.101 115.700 -0.591 0.000 2.571 279 S HA 0.429 4.886 4.470 -0.021 0.000 0.284 279 S C -0.651 173.728 174.600 -0.368 0.000 1.128 279 S CA -0.812 57.068 58.200 -0.533 0.000 0.970 279 S CB 1.765 64.883 63.200 -0.136 0.000 1.039 279 S HN 0.299 nan 8.310 nan 0.000 0.485 280 R N 2.629 122.946 120.500 -0.304 0.000 2.229 280 R HA 0.426 4.753 4.340 -0.021 0.000 0.332 280 R C -1.260 174.908 176.300 -0.222 0.000 0.989 280 R CA -0.419 55.609 56.100 -0.121 0.000 0.842 280 R CB 0.397 30.725 30.300 0.046 0.000 1.119 280 R HN 0.590 nan 8.270 nan 0.000 0.456 281 L N 6.865 127.992 121.223 -0.161 0.000 2.297 281 L HA 0.344 4.671 4.340 -0.021 0.000 0.277 281 L C 0.191 176.985 176.870 -0.127 0.000 1.040 281 L CA -0.514 54.236 54.840 -0.149 0.000 0.867 281 L CB 0.875 42.900 42.059 -0.058 0.000 1.244 281 L HN 0.436 nan 8.230 nan 0.000 0.433 282 L N 1.951 123.020 121.223 -0.258 0.000 2.482 282 L HA 0.148 4.475 4.340 -0.021 0.000 0.273 282 L C 0.735 177.636 176.870 0.052 0.000 1.228 282 L CA 0.079 54.774 54.840 -0.242 0.000 0.827 282 L CB 0.235 41.871 42.059 -0.705 0.000 1.099 282 L HN 0.477 nan 8.230 nan 0.000 0.494 283 T N 2.855 117.474 114.554 0.109 0.000 2.749 283 T HA 0.282 4.620 4.350 -0.021 0.000 0.295 283 T C -2.098 172.751 174.700 0.249 0.000 0.936 283 T CA -0.923 61.272 62.100 0.158 0.000 1.060 283 T CB 0.860 69.779 68.868 0.086 0.000 0.904 283 T HN 0.416 nan 8.240 nan 0.000 0.500 284 P HA 0.398 nan 4.420 nan 0.000 0.276 284 P C -0.801 176.484 177.300 -0.025 0.000 1.261 284 P CA -0.658 62.425 63.100 -0.029 0.000 0.800 284 P CB 0.859 32.507 31.700 -0.087 0.000 1.066 285 I N 1.044 121.566 120.570 -0.078 0.000 2.378 285 I HA 0.192 4.349 4.170 -0.021 0.000 0.291 285 I C 0.295 176.430 176.117 0.031 0.000 0.992 285 I CA -0.638 60.671 61.300 0.015 0.000 1.154 285 I CB 1.055 39.109 38.000 0.091 0.000 1.315 285 I HN 0.315 nan 8.210 nan 0.000 0.448 286 D N 6.231 126.650 120.400 0.031 0.000 2.358 286 D HA 0.191 4.819 4.640 -0.021 0.000 0.258 286 D C -0.659 175.658 176.300 0.029 0.000 1.223 286 D CA 0.151 54.165 54.000 0.024 0.000 0.886 286 D CB 0.887 41.700 40.800 0.021 0.000 1.120 286 D HN 0.126 nan 8.370 nan 0.000 0.482 287 V N 5.481 125.409 119.914 0.022 0.000 2.370 287 V HA 0.409 4.516 4.120 -0.021 0.000 0.283 287 V C 0.267 176.361 176.094 0.000 0.000 1.023 287 V CA -0.755 61.551 62.300 0.010 0.000 0.857 287 V CB 1.229 33.051 31.823 -0.002 0.000 0.985 287 V HN 0.705 nan 8.190 nan 0.000 0.443 288 N N 3.246 121.945 118.700 -0.002 0.000 3.167 288 N HA 0.378 5.105 4.740 -0.021 0.000 0.323 288 N C 0.705 176.210 175.510 -0.009 0.000 1.478 288 N CA -1.008 52.038 53.050 -0.006 0.000 0.753 288 N CB 0.860 39.346 38.487 -0.003 0.000 1.721 288 N HN 0.283 nan 8.380 nan 0.000 0.618 289 K N -0.945 119.449 120.400 -0.010 0.000 2.147 289 K HA -0.009 4.298 4.320 -0.021 0.000 0.205 289 K C 0.166 176.761 176.600 -0.009 0.000 1.049 289 K CA 1.313 57.593 56.287 -0.012 0.000 0.936 289 K CB -0.224 32.268 32.500 -0.013 0.000 0.722 289 K HN 0.437 nan 8.250 nan 0.000 0.446 290 N N 1.161 119.858 118.700 -0.005 0.000 2.398 290 N HA -0.063 4.664 4.740 -0.021 0.000 0.188 290 N C 0.185 175.694 175.510 -0.001 0.000 1.122 290 N CA 0.655 53.704 53.050 -0.002 0.000 0.866 290 N CB 0.342 38.829 38.487 0.001 0.000 0.970 290 N HN 0.452 nan 8.380 nan 0.000 0.462 291 N N -0.448 118.251 118.700 -0.002 0.000 2.232 291 N HA 0.132 4.859 4.740 -0.021 0.000 0.240 291 N C 0.929 176.433 175.510 -0.010 0.000 1.307 291 N CA -0.214 52.836 53.050 -0.000 0.000 0.859 291 N CB -0.366 38.125 38.487 0.007 0.000 1.260 291 N HN 0.002 nan 8.380 nan 0.000 0.501 292 I N 1.513 122.074 120.570 -0.015 0.000 2.145 292 I HA -0.377 3.780 4.170 -0.021 0.000 0.244 292 I C 2.240 178.342 176.117 -0.024 0.000 1.075 292 I CA 1.893 63.178 61.300 -0.025 0.000 1.332 292 I CB -0.009 37.978 38.000 -0.022 0.000 1.033 292 I HN 0.311 nan 8.210 nan 0.000 0.410 293 K N 0.104 120.496 120.400 -0.013 0.000 2.097 293 K HA -0.133 4.175 4.320 -0.021 0.000 0.205 293 K C 1.198 177.797 176.600 -0.003 0.000 1.050 293 K CA 1.578 57.861 56.287 -0.006 0.000 0.938 293 K CB -0.350 32.149 32.500 -0.002 0.000 0.718 293 K HN 0.304 nan 8.250 nan 0.000 0.442 294 D N 0.941 121.341 120.400 -0.000 0.000 2.349 294 D HA -0.044 4.583 4.640 -0.021 0.000 0.224 294 D C 1.312 177.621 176.300 0.015 0.000 1.029 294 D CA 1.377 55.383 54.000 0.011 0.000 0.879 294 D CB 0.485 41.294 40.800 0.015 0.000 0.906 294 D HN 0.576 nan 8.370 nan 0.000 0.528 295 T N -1.919 112.629 114.554 -0.011 0.000 3.479 295 T HA -0.016 4.321 4.350 -0.021 0.000 0.197 295 T C 2.116 176.741 174.700 -0.125 0.000 0.912 295 T CA 0.699 62.784 62.100 -0.025 0.000 1.281 295 T CB -0.694 68.150 68.868 -0.039 0.000 1.588 295 T HN -0.074 nan 8.240 nan 0.000 0.389 296 V N 1.197 120.939 119.914 -0.287 0.000 2.594 296 V HA 0.013 4.120 4.120 -0.021 0.000 0.253 296 V C 2.385 178.442 176.094 -0.062 0.000 1.069 296 V CA 1.054 63.148 62.300 -0.344 0.000 1.082 296 V CB -1.262 30.373 31.823 -0.314 0.000 0.680 296 V HN 0.503 nan 8.190 nan 0.000 0.469 297 I N -0.327 120.232 120.570 -0.019 0.000 2.206 297 I HA -0.025 4.133 4.170 -0.021 0.000 0.239 297 I C 2.629 178.762 176.117 0.026 0.000 1.078 297 I CA 1.337 62.650 61.300 0.021 0.000 1.367 297 I CB -1.511 36.498 38.000 0.015 0.000 1.078 297 I HN 0.284 nan 8.210 nan 0.000 0.413 298 K N 1.181 121.593 120.400 0.020 0.000 2.107 298 K HA -0.266 4.041 4.320 -0.021 0.000 0.211 298 K C 1.480 178.112 176.600 0.053 0.000 1.049 298 K CA 2.125 58.432 56.287 0.033 0.000 0.927 298 K CB -0.354 32.165 32.500 0.032 0.000 0.714 298 K HN 0.283 nan 8.250 nan 0.000 0.452 299 D N -1.514 118.927 120.400 0.069 0.000 2.312 299 D HA -0.008 4.619 4.640 -0.021 0.000 0.211 299 D C 0.991 177.363 176.300 0.120 0.000 0.964 299 D CA 1.179 55.248 54.000 0.116 0.000 0.877 299 D CB 0.073 40.990 40.800 0.194 0.000 0.924 299 D HN 0.526 nan 8.370 nan 0.000 0.515 300 G N -0.468 108.387 108.800 0.092 0.000 2.159 300 G HA2 -0.375 3.572 3.960 -0.021 0.000 0.256 300 G HA3 -0.375 3.572 3.960 -0.021 0.000 0.256 300 G C 0.927 175.881 174.900 0.090 0.000 0.977 300 G CA 0.282 45.430 45.100 0.079 0.000 0.652 300 G HN 0.343 nan 8.290 nan 0.000 0.531 301 F N 1.555 121.452 119.950 -0.089 0.000 2.171 301 F HA 0.159 4.673 4.527 -0.023 0.000 0.300 301 F C 1.419 176.964 175.800 -0.426 0.000 1.090 301 F CA 1.584 59.444 58.000 -0.234 0.000 1.293 301 F CB 0.169 39.001 39.000 -0.280 0.000 1.013 301 F HN 0.356 nan 8.300 nan 0.000 0.486 302 H N -0.812 118.230 119.070 -0.047 0.000 2.928 302 H HA 0.418 4.961 4.556 -0.022 0.000 0.371 302 H C -0.557 174.735 175.328 -0.059 0.000 1.186 302 H CA -1.004 54.970 56.048 -0.123 0.000 1.134 302 H CB 1.481 31.164 29.762 -0.131 0.000 1.824 302 H HN -0.119 nan 8.280 nan 0.000 0.554 303 K N 0.793 121.241 120.400 0.080 0.000 2.130 303 K HA 0.085 4.392 4.320 -0.021 0.000 0.268 303 K C 0.996 177.605 176.600 0.015 0.000 0.983 303 K CA -0.435 55.871 56.287 0.032 0.000 0.893 303 K CB 2.035 34.543 32.500 0.013 0.000 1.066 303 K HN 0.563 nan 8.250 nan 0.000 0.450 304 E N 1.422 121.627 120.200 0.009 0.000 2.118 304 E HA -0.223 4.114 4.350 -0.021 0.000 0.195 304 E C 1.429 178.021 176.600 -0.014 0.000 0.992 304 E CA 2.206 58.604 56.400 -0.003 0.000 0.804 304 E CB 0.041 29.741 29.700 -0.001 0.000 0.741 304 E HN 0.609 nan 8.360 nan 0.000 0.458 305 S N -0.632 115.061 115.700 -0.012 0.000 2.507 305 S HA -0.130 4.327 4.470 -0.021 0.000 0.235 305 S C 1.662 176.244 174.600 -0.029 0.000 0.988 305 S CA 1.057 59.246 58.200 -0.018 0.000 0.944 305 S CB -0.194 62.998 63.200 -0.013 0.000 0.762 305 S HN 0.353 nan 8.310 nan 0.000 0.526 306 E N 0.876 121.053 120.200 -0.038 0.000 2.112 306 E HA 0.158 4.495 4.350 -0.021 0.000 0.190 306 E C 0.659 177.213 176.600 -0.076 0.000 0.979 306 E CA 0.214 56.577 56.400 -0.062 0.000 0.814 306 E CB -0.214 29.435 29.700 -0.084 0.000 0.762 306 E HN 0.554 nan 8.360 nan 0.000 0.460 307 L N 0.000 121.179 121.223 -0.073 0.000 2.949 307 L HA 0.000 4.327 4.340 -0.021 0.000 0.249 307 L CA 0.000 54.799 54.840 -0.068 0.000 0.813 307 L CB 0.000 42.028 42.059 -0.052 0.000 0.961 307 L HN 0.000 nan 8.230 nan 0.000 0.502