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 1e4d_1_D DATA FIRST_RESID 21 DATA SEQUENCE SITENTSWNK EFSAEAVNGV FVLcKSSSKS cATNDLARAS KEYLPASTFX DATA SEQUENCE IPNAIIGLET GVIKNEHQVF KWDGKPRAMK QWERDLTLRG AIQVSAVPVF DATA SEQUENCE QQIAREVGEV RMQKYLKKFS YGNQNISGGI DKFWLEGQLR ISAVNQVEFL DATA SEQUENCE ESLYLNKLSA SKENQLIVKE ALVTEAAPEY LVHSKTGFSG VGTESNPGVA DATA SEQUENCE WWVGWVEKET EVYFFAFNMD IDNESKLPLR KSIPTKIMES EGIIGG 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 21 S HA 0.000 nan 4.470 nan 0.000 0.327 21 S C 0.000 174.603 174.600 0.005 0.000 1.055 21 S CA 0.000 58.200 58.200 0.000 0.000 1.107 21 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 22 I N 3.020 123.592 120.570 0.003 0.000 2.571 22 I HA 0.592 4.728 4.170 -0.056 0.000 0.289 22 I C -0.379 175.733 176.117 -0.009 0.000 1.115 22 I CA -0.151 61.153 61.300 0.006 0.000 1.045 22 I CB 2.041 40.051 38.000 0.016 0.000 1.238 22 I HN 0.915 nan 8.210 nan 0.000 0.424 23 T N 2.027 116.567 114.554 -0.023 0.000 2.907 23 T HA 0.449 4.765 4.350 -0.056 0.000 0.284 23 T C -0.332 174.321 174.700 -0.079 0.000 1.004 23 T CA -0.654 61.415 62.100 -0.051 0.000 1.063 23 T CB 1.766 70.593 68.868 -0.067 0.000 0.992 23 T HN 0.670 nan 8.240 nan 0.000 0.483 24 E N 1.453 121.603 120.200 -0.084 0.000 2.197 24 E HA 0.215 4.531 4.350 -0.056 0.000 0.281 24 E C -0.708 175.784 176.600 -0.180 0.000 0.995 24 E CA -0.715 55.624 56.400 -0.101 0.000 0.808 24 E CB 0.615 30.281 29.700 -0.056 0.000 1.093 24 E HN 0.607 nan 8.360 nan 0.000 0.394 25 N N 3.079 121.607 118.700 -0.287 0.000 2.558 25 N HA 0.024 4.731 4.740 -0.056 0.000 0.242 25 N C 0.631 176.023 175.510 -0.197 0.000 0.979 25 N CA -0.054 52.753 53.050 -0.406 0.000 0.931 25 N CB 1.278 39.156 38.487 -1.016 0.000 1.122 25 N HN 0.615 nan 8.380 nan 0.000 0.508 26 T N -0.102 114.399 114.554 -0.088 0.000 2.803 26 T HA -0.205 4.112 4.350 -0.056 0.000 0.269 26 T C 1.810 176.556 174.700 0.076 0.000 1.052 26 T CA 1.874 63.977 62.100 0.005 0.000 1.136 26 T CB -0.328 68.542 68.868 0.003 0.000 0.864 26 T HN 0.406 nan 8.240 nan 0.000 0.467 27 S N -0.239 115.496 115.700 0.059 0.000 2.447 27 S HA -0.081 4.355 4.470 -0.056 0.000 0.233 27 S C 1.527 176.335 174.600 0.347 0.000 1.006 27 S CA 0.426 58.720 58.200 0.156 0.000 0.957 27 S CB -0.995 62.282 63.200 0.128 0.000 0.773 27 S HN 0.676 nan 8.310 nan 0.000 0.507 28 W N 2.819 124.205 121.300 0.144 0.000 2.961 28 W HA 0.303 4.929 4.660 -0.056 0.000 0.240 28 W C 1.443 178.160 176.519 0.331 0.000 1.305 28 W CA -0.839 56.640 57.345 0.223 0.000 1.465 28 W CB -1.181 28.441 29.460 0.269 0.000 1.135 28 W HN 0.419 nan 8.180 nan 0.000 0.688 29 N N 0.341 119.308 118.700 0.444 0.000 2.494 29 N HA -0.101 4.606 4.740 -0.056 0.000 0.182 29 N C 1.659 177.390 175.510 0.369 0.000 1.076 29 N CA 0.584 53.880 53.050 0.411 0.000 0.908 29 N CB -0.132 38.473 38.487 0.197 0.000 0.967 29 N HN 0.290 nan 8.380 nan 0.000 0.449 30 K N 1.571 122.134 120.400 0.271 0.000 2.015 30 K HA -0.189 4.097 4.320 -0.056 0.000 0.216 30 K C 1.377 178.041 176.600 0.107 0.000 1.052 30 K CA 1.449 57.832 56.287 0.160 0.000 0.937 30 K CB 0.195 32.769 32.500 0.122 0.000 0.719 30 K HN 0.015 nan 8.250 nan 0.000 0.446 31 E N -0.212 120.013 120.200 0.042 0.000 2.152 31 E HA -0.133 4.184 4.350 -0.056 0.000 0.192 31 E C 2.027 178.536 176.600 -0.152 0.000 0.983 31 E CA 0.997 57.322 56.400 -0.126 0.000 0.818 31 E CB -0.233 29.291 29.700 -0.293 0.000 0.758 31 E HN 0.352 nan 8.360 nan 0.000 0.467 32 F N 1.288 121.270 119.950 0.055 0.000 2.102 32 F HA -0.185 4.307 4.527 -0.059 0.000 0.298 32 F C 2.860 178.684 175.800 0.040 0.000 1.105 32 F CA 1.371 59.408 58.000 0.061 0.000 1.239 32 F CB -0.806 38.242 39.000 0.080 0.000 0.991 32 F HN -0.019 nan 8.300 nan 0.000 0.474 33 S N -0.003 115.841 115.700 0.239 0.000 2.382 33 S HA -0.164 4.272 4.470 -0.056 0.000 0.228 33 S C 2.193 176.840 174.600 0.078 0.000 1.027 33 S CA 1.096 59.379 58.200 0.137 0.000 0.991 33 S CB -0.545 62.727 63.200 0.119 0.000 0.823 33 S HN 0.290 nan 8.310 nan 0.000 0.469 34 A N 0.826 123.676 122.820 0.051 0.000 2.014 34 A HA 0.054 4.340 4.320 -0.056 0.000 0.218 34 A C 1.954 179.537 177.584 -0.002 0.000 1.163 34 A CA 1.165 53.211 52.037 0.014 0.000 0.652 34 A CB -0.267 18.727 19.000 -0.009 0.000 0.808 34 A HN 0.564 nan 8.150 nan 0.000 0.449 35 E N -1.361 118.837 120.200 -0.004 0.000 2.472 35 E HA 0.336 4.652 4.350 -0.056 0.000 0.196 35 E C 0.716 177.327 176.600 0.017 0.000 1.033 35 E CA 0.618 57.009 56.400 -0.014 0.000 0.886 35 E CB 0.093 29.762 29.700 -0.051 0.000 0.944 35 E HN 0.802 nan 8.360 nan 0.000 0.492 36 A N 0.782 123.629 122.820 0.045 0.000 2.846 36 A HA -0.172 4.114 4.320 -0.056 0.000 0.287 36 A C 0.518 178.144 177.584 0.069 0.000 1.469 36 A CA 0.768 52.837 52.037 0.055 0.000 0.757 36 A CB -2.510 16.510 19.000 0.033 0.000 1.033 36 A HN 0.210 nan 8.150 nan 0.000 0.516 37 V N -2.640 117.341 119.914 0.111 0.000 2.769 37 V HA 0.837 4.924 4.120 -0.056 0.000 0.312 37 V C -0.161 176.047 176.094 0.190 0.000 1.061 37 V CA -1.466 60.914 62.300 0.133 0.000 0.931 37 V CB 2.071 33.975 31.823 0.135 0.000 1.010 37 V HN 0.397 nan 8.190 nan 0.000 0.433 38 N N 2.190 120.959 118.700 0.115 0.000 2.426 38 N HA 0.789 5.495 4.740 -0.056 0.000 0.275 38 N C 0.048 175.561 175.510 0.004 0.000 1.019 38 N CA 0.309 53.389 53.050 0.050 0.000 0.941 38 N CB 1.912 40.404 38.487 0.009 0.000 1.123 38 N HN 1.281 nan 8.380 nan 0.000 0.486 39 G N -0.525 108.199 108.800 -0.127 0.000 2.550 39 G HA2 0.515 4.442 3.960 -0.056 0.000 0.293 39 G HA3 0.515 4.442 3.960 -0.056 0.000 0.293 39 G C -1.804 172.759 174.900 -0.561 0.000 1.402 39 G CA -0.359 44.590 45.100 -0.250 0.000 0.784 39 G HN 0.377 nan 8.290 nan 0.000 0.482 40 V N -0.376 119.263 119.914 -0.457 0.000 2.925 40 V HA 0.845 4.932 4.120 -0.056 0.000 0.311 40 V C -1.892 174.252 176.094 0.083 0.000 1.104 40 V CA -0.935 61.214 62.300 -0.252 0.000 0.954 40 V CB 1.977 33.719 31.823 -0.135 0.000 1.022 40 V HN 0.925 nan 8.190 nan 0.000 0.427 41 F N 5.388 125.457 119.950 0.199 0.000 2.518 41 F HA 0.781 5.272 4.527 -0.059 0.000 0.323 41 F C -0.756 175.264 175.800 0.367 0.000 1.129 41 F CA -0.718 57.518 58.000 0.393 0.000 0.920 41 F CB 1.985 41.290 39.000 0.509 0.000 1.160 41 F HN 0.309 nan 8.300 nan 0.000 0.440 42 V N 7.196 127.030 119.914 -0.134 0.000 2.417 42 V HA 0.544 4.630 4.120 -0.056 0.000 0.291 42 V C -1.064 174.809 176.094 -0.369 0.000 1.024 42 V CA -0.728 61.510 62.300 -0.105 0.000 0.861 42 V CB 1.473 33.325 31.823 0.048 0.000 0.985 42 V HN 0.651 nan 8.190 nan 0.000 0.436 43 L N 6.106 127.251 121.223 -0.131 0.000 2.409 43 L HA 0.800 5.106 4.340 -0.056 0.000 0.272 43 L C -0.855 176.137 176.870 0.203 0.000 0.980 43 L CA 0.173 54.999 54.840 -0.023 0.000 0.826 43 L CB 1.596 43.661 42.059 0.010 0.000 1.268 43 L HN 0.790 nan 8.230 nan 0.000 0.407 44 c N 3.950 122.697 118.600 0.245 0.000 2.431 44 c HA 0.523 5.059 4.570 -0.056 0.000 0.321 44 c C -0.271 173.954 174.090 0.225 0.000 1.202 44 c CA -1.194 55.276 56.329 0.235 0.000 1.398 44 c CB 1.206 43.844 42.510 0.214 0.000 2.047 44 c HN 0.836 nan 8.230 nan 0.000 0.465 45 K N 2.198 122.688 120.400 0.149 0.000 2.227 45 K HA 0.463 4.749 4.320 -0.056 0.000 0.280 45 K C 0.694 177.218 176.600 -0.126 0.000 1.041 45 K CA 0.218 56.441 56.287 -0.105 0.000 0.905 45 K CB 0.555 33.050 32.500 -0.007 0.000 1.068 45 K HN 0.918 nan 8.250 nan 0.000 0.470 46 S N 0.834 116.382 115.700 -0.253 0.000 1.619 46 S HA -0.270 4.166 4.470 -0.056 0.000 0.235 46 S C 0.042 174.691 174.600 0.083 0.000 0.805 46 S CA 1.731 59.855 58.200 -0.126 0.000 1.403 46 S CB -1.578 61.572 63.200 -0.083 0.000 1.782 46 S HN 0.976 nan 8.310 nan 0.000 0.524 47 S N -0.152 115.618 115.700 0.116 0.000 2.688 47 S HA 0.688 5.124 4.470 -0.056 0.000 0.275 47 S C 0.346 174.967 174.600 0.036 0.000 1.175 47 S CA 0.299 58.545 58.200 0.076 0.000 0.818 47 S CB 1.466 64.666 63.200 0.000 0.000 1.157 47 S HN 1.023 nan 8.310 nan 0.000 0.482 48 S N -0.198 115.457 115.700 -0.076 0.000 2.631 48 S HA 0.214 4.651 4.470 -0.056 0.000 0.217 48 S C 0.812 175.398 174.600 -0.024 0.000 0.958 48 S CA -0.366 57.798 58.200 -0.060 0.000 0.920 48 S CB -0.397 62.723 63.200 -0.132 0.000 0.776 48 S HN 0.586 nan 8.310 nan 0.000 0.517 49 K N 1.226 121.618 120.400 -0.014 0.000 2.426 49 K HA 0.216 4.503 4.320 -0.056 0.000 0.193 49 K C 0.570 177.176 176.600 0.011 0.000 1.028 49 K CA 0.193 56.477 56.287 -0.005 0.000 1.047 49 K CB 0.239 32.733 32.500 -0.010 0.000 0.821 49 K HN 0.351 nan 8.250 nan 0.000 0.513 50 S N 1.198 116.914 115.700 0.027 0.000 2.143 50 S HA 0.210 4.646 4.470 -0.056 0.000 0.188 50 S C -0.537 174.105 174.600 0.069 0.000 1.431 50 S CA -0.675 57.550 58.200 0.041 0.000 1.253 50 S CB -0.412 62.813 63.200 0.041 0.000 1.137 50 S HN 0.130 nan 8.310 nan 0.000 0.457 51 c N 2.288 120.924 118.600 0.060 0.000 2.365 51 c HA 0.968 5.504 4.570 -0.056 0.000 0.349 51 c C 0.691 174.821 174.090 0.068 0.000 1.191 51 c CA -0.567 55.813 56.329 0.084 0.000 2.114 51 c CB 0.649 43.201 42.510 0.070 0.000 2.367 51 c HN 0.799 nan 8.230 nan 0.000 0.530 52 A N 1.404 124.289 122.820 0.107 0.000 2.454 52 A HA 0.922 5.208 4.320 -0.056 0.000 0.302 52 A C -0.580 177.101 177.584 0.161 0.000 1.079 52 A CA -0.325 51.731 52.037 0.031 0.000 0.731 52 A CB 1.843 20.767 19.000 -0.127 0.000 1.299 52 A HN 0.839 nan 8.150 nan 0.000 0.413 53 T N -0.354 114.244 114.554 0.072 0.000 2.889 53 T HA 0.322 4.638 4.350 -0.056 0.000 0.315 53 T C 0.658 175.479 174.700 0.203 0.000 1.291 53 T CA -0.033 62.220 62.100 0.254 0.000 1.028 53 T CB 1.026 69.984 68.868 0.149 0.000 1.235 53 T HN 0.856 nan 8.240 nan 0.000 0.491 54 N N 2.057 120.992 118.700 0.392 0.000 2.381 54 N HA -0.016 4.690 4.740 -0.056 0.000 0.182 54 N C -0.007 175.535 175.510 0.053 0.000 1.025 54 N CA 0.803 53.998 53.050 0.242 0.000 0.888 54 N CB 0.141 38.806 38.487 0.297 0.000 0.965 54 N HN 0.710 nan 8.380 nan 0.000 0.438 55 D N -0.820 119.593 120.400 0.022 0.000 2.616 55 D HA 0.275 4.882 4.640 -0.056 0.000 0.238 55 D C 0.760 177.059 176.300 -0.002 0.000 1.354 55 D CA -0.481 53.507 54.000 -0.021 0.000 0.970 55 D CB 1.312 42.064 40.800 -0.080 0.000 1.369 55 D HN -0.139 nan 8.370 nan 0.000 0.585 56 L N 2.567 123.789 121.223 -0.001 0.000 2.017 56 L HA -0.090 4.216 4.340 -0.056 0.000 0.208 56 L C 2.482 179.355 176.870 0.006 0.000 1.073 56 L CA 1.575 56.418 54.840 0.005 0.000 0.745 56 L CB -0.464 41.594 42.059 -0.003 0.000 0.894 56 L HN 0.573 nan 8.230 nan 0.000 0.432 57 A N 0.115 122.934 122.820 -0.002 0.000 1.865 57 A HA -0.287 4.000 4.320 -0.056 0.000 0.217 57 A C 2.412 180.000 177.584 0.006 0.000 1.191 57 A CA 2.148 54.184 52.037 -0.002 0.000 0.623 57 A CB -0.636 18.360 19.000 -0.007 0.000 0.826 57 A HN 0.362 nan 8.150 nan 0.000 0.444 58 R N -0.634 119.868 120.500 0.005 0.000 2.148 58 R HA 0.046 4.352 4.340 -0.056 0.000 0.223 58 R C 2.187 178.519 176.300 0.054 0.000 1.088 58 R CA 1.081 57.199 56.100 0.029 0.000 0.985 58 R CB -0.351 29.944 30.300 -0.008 0.000 0.880 58 R HN 0.454 nan 8.270 nan 0.000 0.451 59 A N 0.254 123.099 122.820 0.042 0.000 1.978 59 A HA -0.153 4.134 4.320 -0.056 0.000 0.220 59 A C 1.868 179.500 177.584 0.080 0.000 1.170 59 A CA 1.873 53.950 52.037 0.068 0.000 0.636 59 A CB -0.328 18.708 19.000 0.061 0.000 0.810 59 A HN 0.495 nan 8.150 nan 0.000 0.448 60 S N -1.651 114.080 115.700 0.052 0.000 2.568 60 S HA 0.270 4.706 4.470 -0.056 0.000 0.232 60 S C 0.310 174.921 174.600 0.018 0.000 0.975 60 S CA -0.310 57.915 58.200 0.040 0.000 0.949 60 S CB -0.184 63.029 63.200 0.021 0.000 0.829 60 S HN 0.468 nan 8.310 nan 0.000 0.479 61 K N 1.805 122.214 120.400 0.016 0.000 2.205 61 K HA 0.235 4.521 4.320 -0.056 0.000 0.279 61 K C -0.736 175.783 176.600 -0.136 0.000 1.027 61 K CA -0.211 56.020 56.287 -0.092 0.000 0.932 61 K CB 0.626 33.050 32.500 -0.126 0.000 1.032 61 K HN 0.333 nan 8.250 nan 0.000 0.466 62 E N 3.043 123.103 120.200 -0.233 0.000 2.175 62 E HA 0.212 4.528 4.350 -0.056 0.000 0.278 62 E C -1.336 175.120 176.600 -0.241 0.000 0.969 62 E CA -0.604 55.740 56.400 -0.093 0.000 0.796 62 E CB 1.071 30.760 29.700 -0.018 0.000 1.104 62 E HN 0.393 nan 8.360 nan 0.000 0.395 63 Y N 0.807 121.261 120.300 0.256 0.000 2.536 63 Y HA 0.287 4.801 4.550 -0.060 0.000 0.347 63 Y C 0.251 176.387 175.900 0.395 0.000 1.000 63 Y CA -1.088 57.182 58.100 0.284 0.000 1.051 63 Y CB 1.138 39.731 38.460 0.222 0.000 1.259 63 Y HN 0.358 nan 8.280 nan 0.000 0.468 64 L N 4.935 126.446 121.223 0.480 0.000 2.615 64 L HA -0.081 4.225 4.340 -0.056 0.000 0.284 64 L C -1.314 175.899 176.870 0.572 0.000 1.237 64 L CA -0.582 54.507 54.840 0.414 0.000 0.905 64 L CB 0.583 42.829 42.059 0.312 0.000 1.149 64 L HN 0.542 nan 8.230 nan 0.000 0.499 65 P HA -0.072 nan 4.420 nan 0.000 0.224 65 P C 0.741 178.127 177.300 0.144 0.000 1.157 65 P CA 1.209 64.373 63.100 0.106 0.000 0.799 65 P CB 0.268 32.082 31.700 0.189 0.000 0.809 66 A N 0.201 123.211 122.820 0.316 0.000 5.585 66 A HA -0.258 4.028 4.320 -0.056 0.000 0.295 66 A C 1.764 179.557 177.584 0.348 0.000 1.985 66 A CA 1.720 53.959 52.037 0.336 0.000 0.716 66 A CB -2.379 16.835 19.000 0.357 0.000 1.237 66 A HN 0.188 nan 8.150 nan 0.000 0.371 67 S N 0.339 116.197 115.700 0.263 0.000 2.561 67 S HA 0.056 4.492 4.470 -0.056 0.000 0.225 67 S C 1.893 176.495 174.600 0.003 0.000 0.977 67 S CA 1.708 59.994 58.200 0.142 0.000 0.926 67 S CB -0.662 62.619 63.200 0.134 0.000 0.769 67 S HN 1.627 nan 8.310 nan 0.000 0.533 68 T N -0.137 114.421 114.554 0.006 0.000 2.897 68 T HA -0.061 4.256 4.350 -0.056 0.000 0.271 68 T C 0.701 175.331 174.700 -0.116 0.000 1.084 68 T CA 0.407 62.453 62.100 -0.089 0.000 1.123 68 T CB -0.617 68.100 68.868 -0.252 0.000 0.865 68 T HN 0.232 nan 8.240 nan 0.000 0.496 72 P HA -0.111 nan 4.420 nan 0.000 0.217 72 P C 1.083 178.138 177.300 -0.408 0.000 1.150 72 P CA 1.807 64.687 63.100 -0.368 0.000 0.832 72 P CB -0.111 31.076 31.700 -0.856 0.000 0.787 73 N N 0.404 118.642 118.700 -0.770 0.000 2.120 73 N HA -0.115 4.592 4.740 -0.056 0.000 0.188 73 N C 1.818 177.278 175.510 -0.082 0.000 1.024 73 N CA 1.623 54.423 53.050 -0.417 0.000 0.852 73 N CB -0.854 37.354 38.487 -0.466 0.000 1.003 73 N HN -0.007 nan 8.380 nan 0.000 0.424 74 A N 0.770 123.595 122.820 0.009 0.000 1.877 74 A HA -0.067 4.219 4.320 -0.056 0.000 0.216 74 A C 2.403 179.996 177.584 0.014 0.000 1.186 74 A CA 1.149 53.259 52.037 0.122 0.000 0.620 74 A CB -0.755 18.332 19.000 0.146 0.000 0.822 74 A HN 0.345 nan 8.150 nan 0.000 0.443 75 I N -0.309 120.252 120.570 -0.015 0.000 2.163 75 I HA -0.284 3.853 4.170 -0.056 0.000 0.243 75 I C 2.316 178.401 176.117 -0.054 0.000 1.085 75 I CA 1.460 62.758 61.300 -0.004 0.000 1.347 75 I CB -0.370 37.640 38.000 0.017 0.000 1.044 75 I HN 0.306 nan 8.210 nan 0.000 0.408 76 I N 0.668 121.171 120.570 -0.111 0.000 2.179 76 I HA -0.218 3.918 4.170 -0.056 0.000 0.242 76 I C 2.723 178.687 176.117 -0.255 0.000 1.088 76 I CA 1.641 62.716 61.300 -0.375 0.000 1.357 76 I CB -0.971 36.823 38.000 -0.344 0.000 1.051 76 I HN 0.278 nan 8.210 nan 0.000 0.409 77 G N 1.091 109.820 108.800 -0.118 0.000 2.469 77 G HA2 -0.233 3.694 3.960 -0.056 0.000 0.219 77 G HA3 -0.233 3.694 3.960 -0.056 0.000 0.219 77 G C 1.715 176.586 174.900 -0.047 0.000 1.150 77 G CA 0.751 45.813 45.100 -0.064 0.000 0.763 77 G HN 0.278 nan 8.290 nan 0.000 0.561 78 L N -0.163 121.036 121.223 -0.041 0.000 2.056 78 L HA 0.003 4.310 4.340 -0.056 0.000 0.207 78 L C 2.973 179.824 176.870 -0.032 0.000 1.078 78 L CA 0.856 55.681 54.840 -0.024 0.000 0.749 78 L CB -0.261 41.791 42.059 -0.012 0.000 0.901 78 L HN 0.110 nan 8.230 nan 0.000 0.433 79 E N -0.059 120.100 120.200 -0.068 0.000 2.051 79 E HA -0.192 4.124 4.350 -0.056 0.000 0.192 79 E C 2.235 178.836 176.600 0.002 0.000 0.991 79 E CA 2.010 58.388 56.400 -0.037 0.000 0.799 79 E CB -0.373 29.260 29.700 -0.112 0.000 0.748 79 E HN 0.544 nan 8.360 nan 0.000 0.449 80 T N -2.861 111.666 114.554 -0.044 0.000 3.072 80 T HA 0.102 4.418 4.350 -0.056 0.000 0.266 80 T C 1.535 176.247 174.700 0.020 0.000 1.127 80 T CA 1.129 63.243 62.100 0.024 0.000 1.107 80 T CB 0.045 68.921 68.868 0.014 0.000 0.910 80 T HN 0.283 nan 8.240 nan 0.000 0.513 81 G N 0.087 108.888 108.800 0.003 0.000 2.176 81 G HA2 -0.303 3.623 3.960 -0.056 0.000 0.253 81 G HA3 -0.303 3.623 3.960 -0.056 0.000 0.253 81 G C 0.887 175.787 174.900 -0.001 0.000 0.979 81 G CA 0.213 45.315 45.100 0.002 0.000 0.641 81 G HN 0.509 nan 8.290 nan 0.000 0.530 82 V N 0.732 120.647 119.914 0.001 0.000 2.295 82 V HA 0.027 4.113 4.120 -0.056 0.000 0.246 82 V C 1.793 177.892 176.094 0.008 0.000 1.049 82 V CA 1.977 64.282 62.300 0.008 0.000 1.024 82 V CB -0.231 31.600 31.823 0.013 0.000 0.648 82 V HN 0.515 nan 8.190 nan 0.000 0.447 83 I N 0.780 121.358 120.570 0.013 0.000 2.352 83 I HA 0.115 4.251 4.170 -0.056 0.000 0.290 83 I C 1.372 177.475 176.117 -0.023 0.000 1.036 83 I CA 0.172 61.481 61.300 0.015 0.000 1.336 83 I CB 0.982 39.028 38.000 0.077 0.000 1.407 83 I HN 0.091 nan 8.210 nan 0.000 0.497 84 K N 5.577 125.941 120.400 -0.060 0.000 2.025 84 K HA -0.119 4.167 4.320 -0.056 0.000 0.207 84 K C 0.235 176.808 176.600 -0.045 0.000 1.049 84 K CA 1.506 57.761 56.287 -0.052 0.000 0.933 84 K CB 0.232 32.690 32.500 -0.070 0.000 0.714 84 K HN 0.914 nan 8.250 nan 0.000 0.438 85 N N -2.600 116.066 118.700 -0.057 0.000 3.395 85 N HA -0.109 4.598 4.740 -0.056 0.000 0.293 85 N C -0.014 175.439 175.510 -0.094 0.000 1.489 85 N CA -0.535 52.474 53.050 -0.069 0.000 0.871 85 N CB 0.420 38.865 38.487 -0.070 0.000 1.649 85 N HN -0.016 nan 8.380 nan 0.000 0.501 86 E N -1.305 118.786 120.200 -0.181 0.000 2.160 86 E HA -0.250 4.066 4.350 -0.056 0.000 0.195 86 E C -0.035 176.427 176.600 -0.230 0.000 0.991 86 E CA 1.378 57.622 56.400 -0.260 0.000 0.810 86 E CB -0.169 29.266 29.700 -0.443 0.000 0.742 86 E HN 0.551 nan 8.360 nan 0.000 0.466 87 H N -0.036 119.031 119.070 -0.006 0.000 2.594 87 H HA 0.157 4.681 4.556 -0.053 0.000 0.279 87 H C 0.057 175.348 175.328 -0.062 0.000 1.042 87 H CA -0.131 55.908 56.048 -0.015 0.000 1.177 87 H CB -0.087 29.668 29.762 -0.013 0.000 1.524 87 H HN 0.288 nan 8.280 nan 0.000 0.537 88 Q N 1.509 121.289 119.800 -0.035 0.000 2.315 88 Q HA 0.121 4.427 4.340 -0.056 0.000 0.289 88 Q C -0.617 175.205 176.000 -0.298 0.000 1.044 88 Q CA 0.025 55.698 55.803 -0.218 0.000 0.920 88 Q CB 0.681 29.188 28.738 -0.385 0.000 1.214 88 Q HN 0.001 nan 8.270 nan 0.000 0.392 89 V N 5.590 125.331 119.914 -0.288 0.000 2.394 89 V HA 0.267 4.353 4.120 -0.056 0.000 0.282 89 V C -0.594 175.298 176.094 -0.337 0.000 1.031 89 V CA -0.467 61.721 62.300 -0.186 0.000 0.881 89 V CB 0.766 32.560 31.823 -0.048 0.000 0.982 89 V HN 0.626 nan 8.190 nan 0.000 0.451 90 F N 4.634 124.594 119.950 0.017 0.000 2.368 90 F HA 0.396 4.893 4.527 -0.049 0.000 0.362 90 F C 0.955 176.794 175.800 0.064 0.000 1.137 90 F CA -0.656 57.352 58.000 0.013 0.000 1.161 90 F CB 0.562 39.545 39.000 -0.028 0.000 1.265 90 F HN 0.296 nan 8.300 nan 0.000 0.530 91 K N 2.306 122.803 120.400 0.163 0.000 2.350 91 K HA -0.005 4.281 4.320 -0.056 0.000 0.279 91 K C -0.525 176.233 176.600 0.263 0.000 1.027 91 K CA -0.416 55.974 56.287 0.171 0.000 0.969 91 K CB 0.971 33.525 32.500 0.090 0.000 0.954 91 K HN 0.621 nan 8.250 nan 0.000 0.474 92 W N 4.854 126.203 121.300 0.082 0.000 2.322 92 W HA 0.049 4.676 4.660 -0.056 0.000 0.307 92 W C 0.586 177.142 176.519 0.062 0.000 1.220 92 W CA -0.739 56.655 57.345 0.081 0.000 1.210 92 W CB 0.522 30.036 29.460 0.090 0.000 1.223 92 W HN 0.692 nan 8.180 nan 0.000 0.511 93 D N 2.500 122.744 120.400 -0.261 0.000 2.347 93 D HA 0.080 4.686 4.640 -0.056 0.000 0.215 93 D C 1.649 177.541 176.300 -0.680 0.000 0.976 93 D CA 0.963 54.756 54.000 -0.346 0.000 0.884 93 D CB -0.212 40.489 40.800 -0.165 0.000 0.915 93 D HN 0.742 nan 8.370 nan 0.000 0.526 94 G N -0.242 107.617 108.800 -1.569 0.000 2.201 94 G HA2 -0.253 3.673 3.960 -0.056 0.000 0.212 94 G HA3 -0.253 3.673 3.960 -0.056 0.000 0.212 94 G C 0.141 174.518 174.900 -0.872 0.000 0.994 94 G CA -0.074 44.072 45.100 -1.589 0.000 0.644 94 G HN 0.433 nan 8.290 nan 0.000 0.508 95 K N 1.433 121.547 120.400 -0.477 0.000 2.237 95 K HA 0.441 4.728 4.320 -0.056 0.000 0.270 95 K C -2.421 174.385 176.600 0.344 0.000 1.015 95 K CA -1.653 54.623 56.287 -0.019 0.000 0.949 95 K CB 0.742 33.256 32.500 0.022 0.000 0.976 95 K HN 0.021 nan 8.250 nan 0.000 0.472 96 P HA 0.025 nan 4.420 nan 0.000 0.265 96 P C -0.681 176.808 177.300 0.315 0.000 1.193 96 P CA 0.381 63.675 63.100 0.323 0.000 0.765 96 P CB 0.601 32.410 31.700 0.181 0.000 0.823 97 R N 1.701 122.372 120.500 0.285 0.000 2.902 97 R HA 0.624 4.930 4.340 -0.056 0.000 0.258 97 R C 1.403 177.785 176.300 0.137 0.000 1.071 97 R CA -0.798 55.458 56.100 0.261 0.000 1.024 97 R CB 1.034 31.527 30.300 0.321 0.000 1.184 97 R HN 0.353 nan 8.270 nan 0.000 0.492 98 A N 1.080 123.998 122.820 0.163 0.000 1.883 98 A HA -0.097 4.190 4.320 -0.056 0.000 0.217 98 A C 0.571 177.979 177.584 -0.294 0.000 1.186 98 A CA 1.545 53.560 52.037 -0.036 0.000 0.624 98 A CB -0.125 18.894 19.000 0.032 0.000 0.822 98 A HN 0.457 nan 8.150 nan 0.000 0.444 99 M N -2.424 116.805 119.600 -0.619 0.000 2.436 99 M HA 0.426 4.872 4.480 -0.056 0.000 0.331 99 M C 0.666 176.709 176.300 -0.428 0.000 1.135 99 M CA -0.496 54.396 55.300 -0.680 0.000 0.987 99 M CB 2.163 34.061 32.600 -1.170 0.000 1.687 99 M HN 0.097 nan 8.290 nan 0.000 0.445 100 K N 1.170 121.391 120.400 -0.298 0.000 2.097 100 K HA -0.127 4.159 4.320 -0.056 0.000 0.206 100 K C 1.258 177.719 176.600 -0.233 0.000 1.049 100 K CA 1.927 58.080 56.287 -0.224 0.000 0.933 100 K CB 0.120 32.529 32.500 -0.151 0.000 0.717 100 K HN 0.702 nan 8.250 nan 0.000 0.442 101 Q N -1.003 118.657 119.800 -0.234 0.000 2.308 101 Q HA -0.141 4.165 4.340 -0.056 0.000 0.209 101 Q C 1.089 177.094 176.000 0.009 0.000 0.985 101 Q CA 1.519 57.242 55.803 -0.133 0.000 0.881 101 Q CB -0.236 28.426 28.738 -0.126 0.000 0.917 101 Q HN 0.405 nan 8.270 nan 0.000 0.443 102 W N 0.937 122.140 121.300 -0.162 0.000 3.139 102 W HA 0.147 4.780 4.660 -0.044 0.000 0.260 102 W C -0.076 176.186 176.519 -0.429 0.000 1.312 102 W CA -0.150 57.080 57.345 -0.191 0.000 1.606 102 W CB -0.130 29.267 29.460 -0.106 0.000 1.118 102 W HN 0.165 nan 8.180 nan 0.000 0.675 103 E N 1.450 121.362 120.200 -0.480 0.000 1.979 103 E HA 0.309 4.625 4.350 -0.056 0.000 0.285 103 E C -0.032 175.911 176.600 -1.095 0.000 1.188 103 E CA 0.199 55.743 56.400 -1.427 0.000 1.214 103 E CB -0.054 28.800 29.700 -1.410 0.000 1.210 103 E HN 0.042 nan 8.360 nan 0.000 0.477 104 R N 0.486 120.689 120.500 -0.496 0.000 2.728 104 R HA 0.160 4.467 4.340 -0.056 0.000 0.274 104 R C -1.467 174.920 176.300 0.145 0.000 1.032 104 R CA -1.018 55.063 56.100 -0.031 0.000 0.866 104 R CB 1.006 31.299 30.300 -0.012 0.000 1.263 104 R HN 0.105 nan 8.270 nan 0.000 0.475 105 D N 1.422 121.942 120.400 0.201 0.000 2.443 105 D HA 0.269 4.875 4.640 -0.056 0.000 0.239 105 D C -0.399 175.995 176.300 0.156 0.000 1.136 105 D CA 0.548 54.663 54.000 0.192 0.000 0.879 105 D CB 0.629 41.522 40.800 0.155 0.000 1.195 105 D HN 0.201 nan 8.370 nan 0.000 0.443 106 L N 0.952 122.292 121.223 0.196 0.000 2.388 106 L HA 0.394 4.700 4.340 -0.056 0.000 0.264 106 L C 0.818 177.853 176.870 0.275 0.000 0.998 106 L CA -0.910 54.045 54.840 0.192 0.000 0.817 106 L CB 2.169 44.318 42.059 0.150 0.000 1.338 106 L HN 0.382 nan 8.230 nan 0.000 0.414 107 T N -1.639 113.046 114.554 0.219 0.000 2.770 107 T HA 0.212 4.528 4.350 -0.056 0.000 0.281 107 T C 0.876 175.774 174.700 0.331 0.000 0.981 107 T CA -0.573 61.678 62.100 0.251 0.000 0.955 107 T CB 0.956 69.927 68.868 0.172 0.000 1.060 107 T HN 0.467 nan 8.240 nan 0.000 0.531 108 L N 0.336 121.774 121.223 0.358 0.000 2.017 108 L HA 0.043 4.350 4.340 -0.056 0.000 0.208 108 L C 2.894 179.868 176.870 0.173 0.000 1.073 108 L CA 1.849 56.872 54.840 0.304 0.000 0.745 108 L CB -0.983 41.239 42.059 0.272 0.000 0.894 108 L HN 0.839 nan 8.230 nan 0.000 0.432 109 R N -0.698 119.890 120.500 0.147 0.000 2.083 109 R HA -0.142 4.164 4.340 -0.056 0.000 0.237 109 R C 2.177 178.535 176.300 0.097 0.000 1.137 109 R CA 1.547 57.710 56.100 0.106 0.000 0.951 109 R CB -0.876 29.478 30.300 0.090 0.000 0.851 109 R HN 0.555 nan 8.270 nan 0.000 0.434 110 G N -0.057 108.808 108.800 0.109 0.000 2.421 110 G HA2 -0.285 3.641 3.960 -0.056 0.000 0.216 110 G HA3 -0.285 3.641 3.960 -0.056 0.000 0.216 110 G C 1.528 176.480 174.900 0.087 0.000 1.171 110 G CA 0.829 45.987 45.100 0.097 0.000 0.775 110 G HN 0.500 nan 8.290 nan 0.000 0.543 111 A N 0.591 123.458 122.820 0.078 0.000 1.933 111 A HA 0.067 4.354 4.320 -0.056 0.000 0.218 111 A C 2.407 180.053 177.584 0.104 0.000 1.175 111 A CA 1.266 53.327 52.037 0.039 0.000 0.628 111 A CB -0.323 18.600 19.000 -0.127 0.000 0.814 111 A HN 0.391 nan 8.150 nan 0.000 0.444 112 I N -0.601 120.041 120.570 0.121 0.000 2.202 112 I HA -0.268 3.868 4.170 -0.056 0.000 0.242 112 I C 2.725 178.843 176.117 0.001 0.000 1.091 112 I CA 1.253 62.549 61.300 -0.007 0.000 1.368 112 I CB -0.325 37.671 38.000 -0.007 0.000 1.058 112 I HN 0.363 nan 8.210 nan 0.000 0.410 113 Q N 0.186 120.013 119.800 0.045 0.000 2.172 113 Q HA -0.109 4.198 4.340 -0.056 0.000 0.200 113 Q C 2.267 178.321 176.000 0.089 0.000 0.964 113 Q CA 1.760 57.600 55.803 0.060 0.000 0.855 113 Q CB -0.171 28.602 28.738 0.059 0.000 0.918 113 Q HN 0.604 nan 8.270 nan 0.000 0.444 114 V N -3.103 116.878 119.914 0.112 0.000 3.623 114 V HA 0.183 4.269 4.120 -0.056 0.000 0.271 114 V C 0.815 177.073 176.094 0.274 0.000 1.248 114 V CA 0.539 62.956 62.300 0.195 0.000 1.156 114 V CB 0.239 32.207 31.823 0.242 0.000 0.870 114 V HN 0.221 nan 8.190 nan 0.000 0.453 115 S N 0.508 116.277 115.700 0.114 0.000 3.797 115 S HA -0.180 4.256 4.470 -0.056 0.000 0.374 115 S C 0.556 175.039 174.600 -0.195 0.000 0.970 115 S CA 0.424 58.648 58.200 0.040 0.000 1.177 115 S CB -1.608 61.694 63.200 0.169 0.000 0.891 115 S HN 2.070 nan 8.310 nan 0.000 0.491 116 A N 1.712 124.251 122.820 -0.469 0.000 2.797 116 A HA 0.497 4.783 4.320 -0.056 0.000 0.296 116 A C 1.447 178.560 177.584 -0.785 0.000 1.580 116 A CA 0.196 51.512 52.037 -1.201 0.000 1.277 116 A CB 0.002 18.624 19.000 -0.629 0.000 1.101 116 A HN 0.807 nan 8.150 nan 0.000 0.562 117 V N 3.944 123.255 119.914 -1.005 0.000 2.278 117 V HA -0.208 3.878 4.120 -0.056 0.000 0.251 117 V C -0.045 175.958 176.094 -0.152 0.000 1.062 117 V CA 2.716 64.806 62.300 -0.350 0.000 1.038 117 V CB -1.349 30.330 31.823 -0.240 0.000 0.646 117 V HN 0.697 nan 8.190 nan 0.000 0.447 118 P HA -0.089 nan 4.420 nan 0.000 0.218 118 P C 1.923 179.196 177.300 -0.044 0.000 1.149 118 P CA 1.288 64.357 63.100 -0.051 0.000 0.817 118 P CB -0.107 31.608 31.700 0.025 0.000 0.785 119 V N -0.783 119.044 119.914 -0.145 0.000 2.287 119 V HA -0.225 3.862 4.120 -0.056 0.000 0.248 119 V C 2.418 178.300 176.094 -0.354 0.000 1.053 119 V CA 1.900 64.032 62.300 -0.280 0.000 1.027 119 V CB -1.488 30.027 31.823 -0.513 0.000 0.646 119 V HN -0.060 nan 8.190 nan 0.000 0.447 120 F N -0.080 119.758 119.950 -0.187 0.000 2.325 120 F HA -0.084 4.422 4.527 -0.035 0.000 0.299 120 F C 2.553 178.404 175.800 0.085 0.000 1.090 120 F CA 1.119 59.051 58.000 -0.113 0.000 1.392 120 F CB -0.392 38.508 39.000 -0.167 0.000 1.053 120 F HN 0.146 nan 8.300 nan 0.000 0.521 121 Q N -0.297 119.682 119.800 0.298 0.000 2.084 121 Q HA -0.282 4.024 4.340 -0.056 0.000 0.202 121 Q C 2.167 178.271 176.000 0.174 0.000 0.978 121 Q CA 1.728 57.707 55.803 0.294 0.000 0.844 121 Q CB -0.313 28.515 28.738 0.151 0.000 0.898 121 Q HN 0.313 nan 8.270 nan 0.000 0.426 122 Q N 1.075 120.926 119.800 0.086 0.000 2.084 122 Q HA -0.142 4.164 4.340 -0.056 0.000 0.202 122 Q C 1.763 177.794 176.000 0.051 0.000 0.978 122 Q CA 1.446 57.287 55.803 0.063 0.000 0.844 122 Q CB -0.246 28.522 28.738 0.049 0.000 0.898 122 Q HN 0.407 nan 8.270 nan 0.000 0.426 123 I N 0.293 120.854 120.570 -0.015 0.000 2.118 123 I HA -0.347 3.790 4.170 -0.056 0.000 0.241 123 I C 2.274 178.429 176.117 0.063 0.000 1.070 123 I CA 1.259 62.542 61.300 -0.027 0.000 1.327 123 I CB -0.632 37.253 38.000 -0.192 0.000 1.034 123 I HN 0.338 nan 8.210 nan 0.000 0.405 124 A N 0.693 123.598 122.820 0.141 0.000 1.908 124 A HA -0.229 4.057 4.320 -0.056 0.000 0.218 124 A C 2.402 180.112 177.584 0.210 0.000 1.181 124 A CA 1.670 53.850 52.037 0.239 0.000 0.627 124 A CB -0.629 18.629 19.000 0.430 0.000 0.818 124 A HN 0.334 nan 8.150 nan 0.000 0.445 125 R N -0.492 120.112 120.500 0.173 0.000 2.081 125 R HA -0.135 4.172 4.340 -0.056 0.000 0.235 125 R C 2.135 178.495 176.300 0.099 0.000 1.131 125 R CA 1.625 57.804 56.100 0.131 0.000 0.960 125 R CB -0.326 30.037 30.300 0.105 0.000 0.856 125 R HN 0.688 nan 8.270 nan 0.000 0.436 126 E N 0.090 120.340 120.200 0.083 0.000 2.106 126 E HA -0.124 4.192 4.350 -0.056 0.000 0.192 126 E C 2.075 178.714 176.600 0.065 0.000 0.984 126 E CA 1.038 57.476 56.400 0.063 0.000 0.806 126 E CB 0.069 29.799 29.700 0.050 0.000 0.750 126 E HN 0.088 nan 8.360 nan 0.000 0.458 127 V N 0.558 120.518 119.914 0.076 0.000 2.255 127 V HA -0.154 3.932 4.120 -0.056 0.000 0.247 127 V C 1.206 177.354 176.094 0.090 0.000 1.051 127 V CA 1.493 63.841 62.300 0.080 0.000 1.018 127 V CB -1.143 30.733 31.823 0.087 0.000 0.641 127 V HN 0.550 nan 8.190 nan 0.000 0.445 128 G N -0.755 108.108 108.800 0.106 0.000 2.733 128 G HA2 -0.232 3.695 3.960 -0.056 0.000 0.686 128 G HA3 -0.232 3.695 3.960 -0.056 0.000 0.686 128 G C 0.279 175.229 174.900 0.084 0.000 1.373 128 G CA 0.227 45.382 45.100 0.091 0.000 0.838 128 G HN 0.368 nan 8.290 nan 0.000 0.588 129 E N -0.496 119.740 120.200 0.059 0.000 2.077 129 E HA -0.077 4.240 4.350 -0.056 0.000 0.193 129 E C 2.651 179.251 176.600 0.000 0.000 0.989 129 E CA 1.778 58.190 56.400 0.020 0.000 0.800 129 E CB -0.078 29.623 29.700 0.002 0.000 0.746 129 E HN 0.497 nan 8.360 nan 0.000 0.452 130 V N 1.121 121.040 119.914 0.009 0.000 2.255 130 V HA -0.287 3.799 4.120 -0.056 0.000 0.247 130 V C 2.450 178.545 176.094 0.001 0.000 1.051 130 V CA 2.232 64.529 62.300 -0.005 0.000 1.018 130 V CB -0.486 31.335 31.823 -0.002 0.000 0.641 130 V HN 0.284 nan 8.190 nan 0.000 0.445 131 R N -0.999 119.527 120.500 0.043 0.000 2.092 131 R HA -0.158 4.148 4.340 -0.056 0.000 0.231 131 R C 2.245 178.643 176.300 0.163 0.000 1.119 131 R CA 1.762 57.923 56.100 0.102 0.000 0.970 131 R CB -0.441 29.956 30.300 0.162 0.000 0.864 131 R HN 0.398 nan 8.270 nan 0.000 0.440 132 M N 1.023 120.692 119.600 0.114 0.000 2.108 132 M HA -0.210 4.236 4.480 -0.056 0.000 0.261 132 M C 2.205 178.511 176.300 0.010 0.000 1.066 132 M CA 1.763 57.120 55.300 0.095 0.000 1.107 132 M CB -0.163 32.483 32.600 0.078 0.000 1.356 132 M HN -0.080 nan 8.290 nan 0.000 0.406 133 Q N 0.213 119.986 119.800 -0.046 0.000 2.084 133 Q HA -0.220 4.086 4.340 -0.056 0.000 0.202 133 Q C 2.053 178.001 176.000 -0.087 0.000 0.978 133 Q CA 2.274 58.029 55.803 -0.079 0.000 0.844 133 Q CB -0.322 28.369 28.738 -0.078 0.000 0.898 133 Q HN 0.601 nan 8.270 nan 0.000 0.426 134 K N -1.205 119.129 120.400 -0.110 0.000 2.009 134 K HA -0.215 4.071 4.320 -0.056 0.000 0.210 134 K C 1.850 178.256 176.600 -0.323 0.000 1.049 134 K CA 1.691 57.848 56.287 -0.217 0.000 0.929 134 K CB -0.296 32.027 32.500 -0.295 0.000 0.714 134 K HN 0.281 nan 8.250 nan 0.000 0.440 135 Y N 0.998 121.134 120.300 -0.272 0.000 2.242 135 Y HA -0.113 4.413 4.550 -0.041 0.000 0.291 135 Y C 2.022 177.513 175.900 -0.682 0.000 1.137 135 Y CA 1.033 58.785 58.100 -0.579 0.000 1.181 135 Y CB -0.047 38.028 38.460 -0.642 0.000 0.989 135 Y HN 0.031 nan 8.280 nan 0.000 0.527 136 L N -0.118 120.995 121.223 -0.183 0.000 2.201 136 L HA -0.204 4.102 4.340 -0.056 0.000 0.212 136 L C 2.440 179.331 176.870 0.036 0.000 1.105 136 L CA 1.322 56.147 54.840 -0.025 0.000 0.775 136 L CB -0.457 41.639 42.059 0.061 0.000 0.913 136 L HN 0.186 nan 8.230 nan 0.000 0.440 137 K N 0.970 121.349 120.400 -0.035 0.000 2.025 137 K HA -0.186 4.100 4.320 -0.056 0.000 0.207 137 K C 2.105 178.717 176.600 0.020 0.000 1.049 137 K CA 1.335 57.618 56.287 -0.007 0.000 0.933 137 K CB 0.118 32.590 32.500 -0.046 0.000 0.714 137 K HN 0.184 nan 8.250 nan 0.000 0.438 138 K N -0.284 120.088 120.400 -0.046 0.000 2.063 138 K HA -0.122 4.165 4.320 -0.056 0.000 0.208 138 K C 1.743 178.513 176.600 0.283 0.000 1.048 138 K CA 1.339 57.649 56.287 0.038 0.000 0.928 138 K CB -0.128 32.338 32.500 -0.058 0.000 0.713 138 K HN 0.127 nan 8.250 nan 0.000 0.442 139 F N 1.272 121.332 119.950 0.183 0.000 2.811 139 F HA 0.110 4.615 4.527 -0.037 0.000 0.301 139 F C 0.561 176.509 175.800 0.246 0.000 1.151 139 F CA -0.399 57.766 58.000 0.274 0.000 1.412 139 F CB -0.864 38.360 39.000 0.373 0.000 1.113 139 F HN -0.197 nan 8.300 nan 0.000 0.579 140 S N 0.050 115.939 115.700 0.316 0.000 3.447 140 S HA -0.303 4.133 4.470 -0.056 0.000 0.371 140 S C -0.215 174.511 174.600 0.210 0.000 0.951 140 S CA 0.147 58.470 58.200 0.205 0.000 1.269 140 S CB -2.385 60.902 63.200 0.144 0.000 0.919 140 S HN 0.485 nan 8.310 nan 0.000 0.516 141 Y N 2.218 122.589 120.300 0.119 0.000 2.676 141 Y HA 0.461 4.972 4.550 -0.065 0.000 0.338 141 Y C 1.122 177.056 175.900 0.057 0.000 1.057 141 Y CA 0.923 59.057 58.100 0.057 0.000 1.314 141 Y CB -0.151 38.347 38.460 0.063 0.000 1.164 141 Y HN 0.719 nan 8.280 nan 0.000 0.509 142 G N 4.583 113.311 108.800 -0.121 0.000 2.566 142 G HA2 -0.465 3.461 3.960 -0.056 0.000 0.280 142 G HA3 -0.465 3.461 3.960 -0.056 0.000 0.280 142 G C 0.817 175.741 174.900 0.041 0.000 1.225 142 G CA 0.498 45.569 45.100 -0.050 0.000 0.966 142 G HN 0.883 nan 8.290 nan 0.000 0.560 143 N N 0.936 119.670 118.700 0.057 0.000 2.550 143 N HA -0.021 4.686 4.740 -0.056 0.000 0.186 143 N C 1.227 176.771 175.510 0.055 0.000 1.110 143 N CA 1.602 54.681 53.050 0.048 0.000 0.912 143 N CB -0.265 38.245 38.487 0.038 0.000 0.968 143 N HN 1.073 nan 8.380 nan 0.000 0.448 144 Q N -1.446 118.411 119.800 0.095 0.000 2.480 144 Q HA -0.211 4.095 4.340 -0.056 0.000 0.265 144 Q C -0.953 175.042 176.000 -0.008 0.000 1.072 144 Q CA 0.648 56.495 55.803 0.073 0.000 1.018 144 Q CB -2.020 26.750 28.738 0.053 0.000 1.433 144 Q HN 0.451 nan 8.270 nan 0.000 0.513 145 N N 1.351 120.050 118.700 -0.002 0.000 2.462 145 N HA 0.238 4.944 4.740 -0.056 0.000 0.242 145 N C 0.247 175.692 175.510 -0.109 0.000 1.010 145 N CA -0.219 52.807 53.050 -0.040 0.000 0.939 145 N CB 0.486 38.974 38.487 0.002 0.000 1.127 145 N HN 0.473 nan 8.380 nan 0.000 0.509 146 I N 0.028 120.447 120.570 -0.252 0.000 3.914 146 I HA 0.328 4.464 4.170 -0.056 0.000 0.333 146 I C 0.054 176.031 176.117 -0.234 0.000 1.449 146 I CA -0.575 60.401 61.300 -0.539 0.000 1.135 146 I CB 0.066 37.414 38.000 -1.087 0.000 1.073 146 I HN 0.036 nan 8.210 nan 0.000 0.401 147 S N 1.532 117.178 115.700 -0.089 0.000 2.587 147 S HA 0.441 4.877 4.470 -0.056 0.000 0.260 147 S C 1.382 175.997 174.600 0.026 0.000 1.353 147 S CA 0.594 58.778 58.200 -0.027 0.000 0.995 147 S CB 0.880 64.070 63.200 -0.016 0.000 0.912 147 S HN 0.828 nan 8.310 nan 0.000 0.568 148 G N -0.452 108.362 108.800 0.024 0.000 2.195 148 G HA2 0.170 4.096 3.960 -0.056 0.000 0.246 148 G HA3 0.170 4.096 3.960 -0.056 0.000 0.246 148 G C 0.427 175.350 174.900 0.037 0.000 0.984 148 G CA -0.170 44.948 45.100 0.029 0.000 0.633 148 G HN 1.795 nan 8.290 nan 0.000 0.525 149 G N -1.491 107.349 108.800 0.066 0.000 2.404 149 G HA2 0.377 4.304 3.960 -0.056 0.000 0.230 149 G HA3 0.377 4.304 3.960 -0.056 0.000 0.230 149 G C 0.228 175.225 174.900 0.163 0.000 1.516 149 G CA 0.063 45.205 45.100 0.071 0.000 1.026 149 G HN 1.181 nan 8.290 nan 0.000 0.660 150 I N 1.184 121.867 120.570 0.189 0.000 2.614 150 I HA 0.050 4.186 4.170 -0.056 0.000 0.258 150 I C 1.852 178.221 176.117 0.420 0.000 1.189 150 I CA 1.877 63.389 61.300 0.353 0.000 1.462 150 I CB 0.169 38.314 38.000 0.241 0.000 1.092 150 I HN 0.568 nan 8.210 nan 0.000 0.442 151 D N -0.212 120.282 120.400 0.157 0.000 2.388 151 D HA -0.016 4.591 4.640 -0.056 0.000 0.221 151 D C 1.034 177.034 176.300 -0.500 0.000 1.133 151 D CA 0.092 54.094 54.000 0.005 0.000 0.831 151 D CB -0.353 40.479 40.800 0.053 0.000 0.962 151 D HN 0.553 nan 8.370 nan 0.000 0.502 152 K N -0.001 120.088 120.400 -0.519 0.000 2.582 152 K HA 0.094 4.380 4.320 -0.056 0.000 0.204 152 K C 0.671 176.888 176.600 -0.639 0.000 1.221 152 K CA -0.456 55.380 56.287 -0.750 0.000 1.048 152 K CB -0.862 31.412 32.500 -0.376 0.000 1.011 152 K HN 0.082 nan 8.250 nan 0.000 0.597 153 F N 0.883 120.632 119.950 -0.336 0.000 2.293 153 F HA 0.056 4.544 4.527 -0.065 0.000 0.300 153 F C 1.716 177.448 175.800 -0.112 0.000 1.086 153 F CA 0.310 58.227 58.000 -0.139 0.000 1.375 153 F CB -0.764 38.216 39.000 -0.033 0.000 1.045 153 F HN 0.199 nan 8.300 nan 0.000 0.516 154 W N 0.375 121.288 121.300 -0.646 0.000 3.003 154 W HA 0.364 5.030 4.660 0.009 0.000 0.257 154 W C 0.906 177.324 176.519 -0.169 0.000 1.308 154 W CA 0.059 57.150 57.345 -0.424 0.000 1.529 154 W CB -0.712 28.315 29.460 -0.722 0.000 1.115 154 W HN 0.025 nan 8.180 nan 0.000 0.659 155 L N 1.180 122.042 121.223 -0.602 0.000 2.357 155 L HA 0.193 4.499 4.340 -0.056 0.000 0.211 155 L C 1.781 178.533 176.870 -0.197 0.000 1.075 155 L CA 1.239 55.837 54.840 -0.405 0.000 0.830 155 L CB -0.156 41.528 42.059 -0.625 0.000 0.996 155 L HN 0.177 nan 8.230 nan 0.000 0.467 156 E N -1.092 118.996 120.200 -0.187 0.000 2.798 156 E HA 0.189 4.505 4.350 -0.056 0.000 0.170 156 E C 0.512 177.084 176.600 -0.046 0.000 0.912 156 E CA 0.048 56.396 56.400 -0.088 0.000 1.349 156 E CB -0.019 29.623 29.700 -0.096 0.000 1.023 156 E HN 0.121 nan 8.360 nan 0.000 0.475 157 G N 0.944 109.727 108.800 -0.030 0.000 2.773 157 G HA2 0.112 4.038 3.960 -0.056 0.000 0.186 157 G HA3 0.112 4.038 3.960 -0.056 0.000 0.186 157 G C 0.633 175.572 174.900 0.065 0.000 1.411 157 G CA -0.125 44.994 45.100 0.032 0.000 1.054 157 G HN 0.012 nan 8.290 nan 0.000 0.579 158 Q N -0.933 118.918 119.800 0.086 0.000 2.282 158 Q HA 0.182 4.488 4.340 -0.056 0.000 0.206 158 Q C 0.293 176.350 176.000 0.094 0.000 0.878 158 Q CA -0.474 55.371 55.803 0.071 0.000 0.944 158 Q CB 0.464 29.228 28.738 0.043 0.000 1.100 158 Q HN 0.246 nan 8.270 nan 0.000 0.509 159 L N 2.498 123.809 121.223 0.147 0.000 2.410 159 L HA 0.153 4.460 4.340 -0.056 0.000 0.273 159 L C -0.487 176.494 176.870 0.184 0.000 1.152 159 L CA 0.572 55.518 54.840 0.177 0.000 0.855 159 L CB 0.330 42.552 42.059 0.271 0.000 1.129 159 L HN -0.107 nan 8.230 nan 0.000 0.463 160 R N 6.319 126.917 120.500 0.162 0.000 2.673 160 R HA 0.633 4.939 4.340 -0.056 0.000 0.281 160 R C -1.363 175.016 176.300 0.132 0.000 0.991 160 R CA -0.704 55.491 56.100 0.158 0.000 0.896 160 R CB 1.991 32.342 30.300 0.084 0.000 1.201 160 R HN 0.804 nan 8.270 nan 0.000 0.457 161 I N 0.521 121.196 120.570 0.175 0.000 2.775 161 I HA 0.268 4.404 4.170 -0.056 0.000 0.295 161 I C -0.306 175.974 176.117 0.271 0.000 1.287 161 I CA -0.358 60.983 61.300 0.068 0.000 1.029 161 I CB 2.379 40.239 38.000 -0.233 0.000 1.282 161 I HN 0.814 nan 8.210 nan 0.000 0.426 162 S N 5.134 120.945 115.700 0.186 0.000 2.693 162 S HA 0.587 5.024 4.470 -0.056 0.000 0.276 162 S C 1.103 175.933 174.600 0.384 0.000 1.192 162 S CA 0.063 58.442 58.200 0.298 0.000 0.994 162 S CB 1.772 65.058 63.200 0.143 0.000 1.012 162 S HN 0.839 nan 8.310 nan 0.000 0.550 163 A N 1.183 124.251 122.820 0.413 0.000 1.908 163 A HA -0.018 4.268 4.320 -0.056 0.000 0.218 163 A C 2.160 179.877 177.584 0.222 0.000 1.181 163 A CA 1.833 54.106 52.037 0.394 0.000 0.627 163 A CB -1.469 17.689 19.000 0.263 0.000 0.818 163 A HN 0.816 nan 8.150 nan 0.000 0.445 164 V N 1.032 121.034 119.914 0.147 0.000 2.287 164 V HA -0.275 3.812 4.120 -0.056 0.000 0.248 164 V C 2.540 178.668 176.094 0.057 0.000 1.053 164 V CA 2.277 64.627 62.300 0.085 0.000 1.027 164 V CB -0.973 30.885 31.823 0.060 0.000 0.646 164 V HN 0.699 nan 8.190 nan 0.000 0.447 165 N N -0.312 118.417 118.700 0.048 0.000 2.166 165 N HA -0.175 4.532 4.740 -0.056 0.000 0.186 165 N C 1.935 177.440 175.510 -0.009 0.000 1.019 165 N CA 1.340 54.389 53.050 -0.002 0.000 0.856 165 N CB -0.171 38.286 38.487 -0.050 0.000 0.993 165 N HN 0.490 nan 8.380 nan 0.000 0.426 166 Q N 0.195 120.000 119.800 0.008 0.000 2.061 166 Q HA -0.095 4.211 4.340 -0.056 0.000 0.204 166 Q C 2.174 178.226 176.000 0.087 0.000 0.984 166 Q CA 1.152 56.973 55.803 0.030 0.000 0.846 166 Q CB -0.524 28.241 28.738 0.045 0.000 0.902 166 Q HN 0.256 nan 8.270 nan 0.000 0.421 167 V N 1.510 121.460 119.914 0.060 0.000 2.287 167 V HA -0.277 3.809 4.120 -0.056 0.000 0.248 167 V C 2.173 178.191 176.094 -0.127 0.000 1.053 167 V CA 2.059 64.357 62.300 -0.003 0.000 1.027 167 V CB -0.598 31.241 31.823 0.026 0.000 0.646 167 V HN 0.390 nan 8.190 nan 0.000 0.447 168 E N -0.623 119.529 120.200 -0.080 0.000 2.049 168 E HA -0.286 4.031 4.350 -0.056 0.000 0.198 168 E C 2.032 178.576 176.600 -0.093 0.000 1.007 168 E CA 1.922 58.257 56.400 -0.108 0.000 0.809 168 E CB -0.318 29.363 29.700 -0.033 0.000 0.749 168 E HN 0.618 nan 8.360 nan 0.000 0.450 169 F N 1.306 121.176 119.950 -0.133 0.000 2.095 169 F HA -0.185 4.214 4.527 -0.212 0.000 0.298 169 F C 1.911 177.622 175.800 -0.149 0.000 1.104 169 F CA 1.355 59.288 58.000 -0.111 0.000 1.232 169 F CB -0.149 38.826 39.000 -0.042 0.000 0.987 169 F HN -0.077 nan 8.300 nan 0.000 0.475 170 L N 0.080 121.195 121.223 -0.181 0.000 2.093 170 L HA -0.188 4.119 4.340 -0.056 0.000 0.208 170 L C 2.543 179.119 176.870 -0.490 0.000 1.085 170 L CA 1.756 56.467 54.840 -0.216 0.000 0.755 170 L CB -0.837 41.306 42.059 0.141 0.000 0.904 170 L HN 0.269 nan 8.230 nan 0.000 0.435 171 E N 0.084 119.861 120.200 -0.706 0.000 2.058 171 E HA -0.224 4.092 4.350 -0.056 0.000 0.194 171 E C 2.208 178.473 176.600 -0.559 0.000 0.997 171 E CA 1.667 57.452 56.400 -1.025 0.000 0.801 171 E CB 0.102 29.132 29.700 -1.116 0.000 0.746 171 E HN 0.366 nan 8.360 nan 0.000 0.450 172 S N 0.775 116.206 115.700 -0.449 0.000 2.370 172 S HA -0.194 4.243 4.470 -0.056 0.000 0.226 172 S C 1.855 176.213 174.600 -0.404 0.000 1.033 172 S CA 1.197 59.181 58.200 -0.359 0.000 1.011 172 S CB -0.367 62.657 63.200 -0.294 0.000 0.852 172 S HN 0.295 nan 8.310 nan 0.000 0.457 173 L N 0.687 121.582 121.223 -0.546 0.000 2.017 173 L HA -0.073 4.233 4.340 -0.056 0.000 0.208 173 L C 2.025 178.661 176.870 -0.391 0.000 1.073 173 L CA 1.767 56.322 54.840 -0.475 0.000 0.745 173 L CB -0.953 40.806 42.059 -0.500 0.000 0.894 173 L HN 0.346 nan 8.230 nan 0.000 0.432 174 Y N -0.432 119.450 120.300 -0.697 0.000 2.114 174 Y HA -0.273 4.237 4.550 -0.068 0.000 0.282 174 Y C 2.062 177.716 175.900 -0.411 0.000 1.165 174 Y CA 1.948 59.599 58.100 -0.749 0.000 1.148 174 Y CB -0.250 37.660 38.460 -0.917 0.000 0.972 174 Y HN 0.198 nan 8.280 nan 0.000 0.504 175 L N 1.469 122.515 121.223 -0.296 0.000 2.610 175 L HA -0.062 4.244 4.340 -0.056 0.000 0.232 175 L C 0.384 177.111 176.870 -0.238 0.000 1.149 175 L CA 0.796 55.483 54.840 -0.256 0.000 0.872 175 L CB -1.258 40.714 42.059 -0.145 0.000 0.992 175 L HN 0.390 nan 8.230 nan 0.000 0.447 176 N N -0.546 118.004 118.700 -0.250 0.000 2.747 176 N HA -0.248 4.458 4.740 -0.056 0.000 0.249 176 N C 0.818 176.241 175.510 -0.144 0.000 1.107 176 N CA 0.724 53.662 53.050 -0.188 0.000 0.707 176 N CB -1.046 37.347 38.487 -0.157 0.000 1.054 176 N HN 0.436 nan 8.380 nan 0.000 0.555 177 K N 0.145 120.450 120.400 -0.158 0.000 2.374 177 K HA 0.234 4.520 4.320 -0.056 0.000 0.196 177 K C 0.948 177.499 176.600 -0.082 0.000 1.023 177 K CA -0.005 56.217 56.287 -0.108 0.000 1.103 177 K CB 0.500 32.934 32.500 -0.110 0.000 0.848 177 K HN 0.201 nan 8.250 nan 0.000 0.528 178 L N 1.305 122.452 121.223 -0.128 0.000 2.482 178 L HA -0.005 4.301 4.340 -0.056 0.000 0.273 178 L C 0.517 177.441 176.870 0.089 0.000 1.228 178 L CA 0.015 54.815 54.840 -0.068 0.000 0.827 178 L CB 0.589 42.478 42.059 -0.283 0.000 1.099 178 L HN -0.024 nan 8.230 nan 0.000 0.494 179 S N 1.931 117.799 115.700 0.280 0.000 4.120 179 S HA 0.456 4.892 4.470 -0.056 0.000 0.215 179 S C 0.052 174.865 174.600 0.354 0.000 1.347 179 S CA -0.254 58.114 58.200 0.280 0.000 0.889 179 S CB -0.584 62.772 63.200 0.259 0.000 1.585 179 S HN 0.621 nan 8.310 nan 0.000 0.447 180 A N 1.594 124.543 122.820 0.215 0.000 2.601 180 A HA 0.725 5.011 4.320 -0.056 0.000 0.291 180 A C 0.029 177.660 177.584 0.079 0.000 1.075 180 A CA -0.931 51.215 52.037 0.181 0.000 0.671 180 A CB 0.403 19.510 19.000 0.178 0.000 1.277 180 A HN 0.578 nan 8.150 nan 0.000 0.417 181 S N 0.372 116.108 115.700 0.060 0.000 2.573 181 S HA 0.151 4.587 4.470 -0.056 0.000 0.277 181 S C 0.972 175.569 174.600 -0.004 0.000 1.346 181 S CA 0.696 58.910 58.200 0.023 0.000 1.034 181 S CB 0.807 64.018 63.200 0.018 0.000 0.879 181 S HN 0.983 nan 8.310 nan 0.000 0.528 182 K N 1.252 121.640 120.400 -0.019 0.000 2.097 182 K HA -0.180 4.106 4.320 -0.056 0.000 0.205 182 K C 2.155 178.733 176.600 -0.036 0.000 1.050 182 K CA 1.598 57.860 56.287 -0.041 0.000 0.938 182 K CB -0.340 32.131 32.500 -0.048 0.000 0.718 182 K HN 0.873 nan 8.250 nan 0.000 0.442 183 E N 0.466 120.651 120.200 -0.024 0.000 2.049 183 E HA -0.277 4.039 4.350 -0.056 0.000 0.198 183 E C 1.559 178.145 176.600 -0.022 0.000 1.007 183 E CA 1.731 58.117 56.400 -0.023 0.000 0.809 183 E CB -0.062 29.627 29.700 -0.018 0.000 0.749 183 E HN 0.340 nan 8.360 nan 0.000 0.450 184 N N 0.338 119.028 118.700 -0.016 0.000 2.188 184 N HA -0.137 4.569 4.740 -0.056 0.000 0.184 184 N C 1.841 177.339 175.510 -0.019 0.000 1.018 184 N CA 1.098 54.140 53.050 -0.014 0.000 0.858 184 N CB -0.242 38.244 38.487 -0.003 0.000 0.989 184 N HN 0.343 nan 8.380 nan 0.000 0.426 185 Q N 0.305 120.084 119.800 -0.034 0.000 2.124 185 Q HA -0.011 4.296 4.340 -0.056 0.000 0.202 185 Q C 2.083 178.064 176.000 -0.030 0.000 0.977 185 Q CA 0.851 56.619 55.803 -0.057 0.000 0.850 185 Q CB -0.090 28.589 28.738 -0.099 0.000 0.901 185 Q HN 0.352 nan 8.270 nan 0.000 0.429 186 L N 0.039 121.247 121.223 -0.026 0.000 2.093 186 L HA -0.170 4.136 4.340 -0.056 0.000 0.208 186 L C 2.219 179.103 176.870 0.024 0.000 1.085 186 L CA 0.798 55.637 54.840 -0.001 0.000 0.755 186 L CB -0.274 41.777 42.059 -0.014 0.000 0.904 186 L HN 0.248 nan 8.230 nan 0.000 0.435 187 I N -0.948 119.625 120.570 0.006 0.000 2.179 187 I HA -0.263 3.874 4.170 -0.056 0.000 0.242 187 I C 2.410 178.548 176.117 0.036 0.000 1.088 187 I CA 1.085 62.390 61.300 0.008 0.000 1.357 187 I CB -0.225 37.765 38.000 -0.017 0.000 1.051 187 I HN 0.001 nan 8.210 nan 0.000 0.409 188 V N 0.768 120.703 119.914 0.035 0.000 2.343 188 V HA -0.285 3.801 4.120 -0.056 0.000 0.247 188 V C 2.412 178.559 176.094 0.087 0.000 1.051 188 V CA 1.763 64.092 62.300 0.049 0.000 1.036 188 V CB -0.720 31.118 31.823 0.024 0.000 0.654 188 V HN 0.372 nan 8.190 nan 0.000 0.451 189 K N -0.154 120.318 120.400 0.121 0.000 2.032 189 K HA -0.259 4.027 4.320 -0.056 0.000 0.209 189 K C 2.272 179.037 176.600 0.274 0.000 1.048 189 K CA 1.924 58.353 56.287 0.237 0.000 0.927 189 K CB -0.207 32.432 32.500 0.230 0.000 0.712 189 K HN 0.526 nan 8.250 nan 0.000 0.441 190 E N 0.368 120.670 120.200 0.170 0.000 2.153 190 E HA -0.165 4.152 4.350 -0.056 0.000 0.194 190 E C 1.804 178.439 176.600 0.058 0.000 0.988 190 E CA 0.816 57.285 56.400 0.114 0.000 0.811 190 E CB 0.005 29.755 29.700 0.083 0.000 0.746 190 E HN 0.329 nan 8.360 nan 0.000 0.466 191 A N 0.556 123.415 122.820 0.065 0.000 2.070 191 A HA -0.109 4.177 4.320 -0.056 0.000 0.220 191 A C 1.945 179.540 177.584 0.018 0.000 1.159 191 A CA 0.836 52.903 52.037 0.049 0.000 0.656 191 A CB -0.297 18.743 19.000 0.066 0.000 0.800 191 A HN 0.280 nan 8.150 nan 0.000 0.453 192 L N -0.061 121.169 121.223 0.012 0.000 2.592 192 L HA 0.089 4.396 4.340 -0.056 0.000 0.227 192 L C 0.025 176.786 176.870 -0.181 0.000 1.127 192 L CA -0.416 54.394 54.840 -0.050 0.000 0.884 192 L CB 0.178 42.209 42.059 -0.048 0.000 1.065 192 L HN 0.037 nan 8.230 nan 0.000 0.457 193 V N 0.949 120.706 119.914 -0.263 0.000 2.493 193 V HA -0.056 4.030 4.120 -0.056 0.000 0.292 193 V C 1.424 177.411 176.094 -0.178 0.000 1.016 193 V CA 1.208 63.265 62.300 -0.405 0.000 1.097 193 V CB 0.773 32.398 31.823 -0.329 0.000 0.947 193 V HN 0.496 nan 8.190 nan 0.000 0.479 194 T N 0.620 115.090 114.554 -0.140 0.000 2.954 194 T HA 0.285 4.601 4.350 -0.056 0.000 0.252 194 T C 0.295 175.006 174.700 0.018 0.000 0.983 194 T CA -0.259 61.832 62.100 -0.014 0.000 0.941 194 T CB 0.639 69.553 68.868 0.077 0.000 1.141 194 T HN 0.542 nan 8.240 nan 0.000 0.500 195 E N 0.949 121.154 120.200 0.009 0.000 2.293 195 E HA 0.758 5.074 4.350 -0.056 0.000 0.270 195 E C -1.455 175.174 176.600 0.048 0.000 0.879 195 E CA -0.874 55.563 56.400 0.062 0.000 0.756 195 E CB 2.349 32.138 29.700 0.148 0.000 1.208 195 E HN 0.387 nan 8.360 nan 0.000 0.428 196 A N 0.840 123.700 122.820 0.067 0.000 2.437 196 A HA 0.814 5.101 4.320 -0.056 0.000 0.293 196 A C -1.217 176.419 177.584 0.086 0.000 1.038 196 A CA -0.192 51.884 52.037 0.065 0.000 0.708 196 A CB 1.427 20.442 19.000 0.026 0.000 1.251 196 A HN 0.625 nan 8.150 nan 0.000 0.409 197 A N 2.951 125.843 122.820 0.120 0.000 2.569 197 A HA 0.904 5.191 4.320 -0.056 0.000 0.290 197 A C -2.399 175.248 177.584 0.105 0.000 1.136 197 A CA -1.446 50.652 52.037 0.103 0.000 0.710 197 A CB 0.499 19.566 19.000 0.111 0.000 1.303 197 A HN 0.407 nan 8.150 nan 0.000 0.413 198 P HA -0.106 nan 4.420 nan 0.000 0.216 198 P C 0.340 177.694 177.300 0.091 0.000 1.150 198 P CA 1.590 64.734 63.100 0.073 0.000 0.843 198 P CB 0.294 32.027 31.700 0.055 0.000 0.787 199 E N -3.272 116.999 120.200 0.118 0.000 2.869 199 E HA 0.195 4.511 4.350 -0.056 0.000 0.207 199 E C -0.840 175.889 176.600 0.216 0.000 0.986 199 E CA -0.249 56.232 56.400 0.135 0.000 1.131 199 E CB 0.251 30.020 29.700 0.116 0.000 1.098 199 E HN 0.208 nan 8.360 nan 0.000 0.459 200 Y N 0.842 121.176 120.300 0.058 0.000 2.323 200 Y HA 0.388 4.907 4.550 -0.053 0.000 0.322 200 Y C -1.931 174.006 175.900 0.062 0.000 1.133 200 Y CA -1.149 56.989 58.100 0.063 0.000 1.093 200 Y CB 1.190 39.676 38.460 0.042 0.000 1.203 200 Y HN 0.033 nan 8.280 nan 0.000 0.427 201 L N 6.655 127.803 121.223 -0.125 0.000 2.409 201 L HA 0.815 5.122 4.340 -0.056 0.000 0.272 201 L C -1.815 174.985 176.870 -0.117 0.000 0.980 201 L CA -0.721 54.096 54.840 -0.038 0.000 0.826 201 L CB 1.964 44.062 42.059 0.065 0.000 1.268 201 L HN 0.379 nan 8.230 nan 0.000 0.407 202 V N 4.204 124.045 119.914 -0.120 0.000 2.448 202 V HA 0.477 4.563 4.120 -0.056 0.000 0.295 202 V C -0.903 175.003 176.094 -0.312 0.000 1.025 202 V CA -0.610 61.608 62.300 -0.137 0.000 0.859 202 V CB 1.518 33.342 31.823 0.002 0.000 0.988 202 V HN 0.724 nan 8.190 nan 0.000 0.431 203 H N 2.266 121.006 119.070 -0.549 0.000 2.459 203 H HA 0.797 5.311 4.556 -0.071 0.000 0.332 203 H C 0.096 175.044 175.328 -0.635 0.000 1.094 203 H CA -0.051 55.554 56.048 -0.738 0.000 1.224 203 H CB 1.761 30.596 29.762 -1.546 0.000 1.449 203 H HN 0.846 nan 8.280 nan 0.000 0.484 204 S N 2.122 117.663 115.700 -0.265 0.000 2.611 204 S HA 0.701 5.137 4.470 -0.056 0.000 0.268 204 S C -1.391 173.210 174.600 0.001 0.000 1.156 204 S CA -1.124 56.961 58.200 -0.192 0.000 0.817 204 S CB 2.540 65.686 63.200 -0.089 0.000 1.122 204 S HN 0.468 nan 8.310 nan 0.000 0.466 205 K N 1.018 121.467 120.400 0.081 0.000 2.550 205 K HA 0.585 4.871 4.320 -0.056 0.000 0.252 205 K C -0.589 176.243 176.600 0.386 0.000 0.943 205 K CA 0.007 56.404 56.287 0.184 0.000 0.806 205 K CB 1.854 34.380 32.500 0.044 0.000 1.289 205 K HN 1.034 nan 8.250 nan 0.000 0.435 206 T N -0.081 114.712 114.554 0.397 0.000 2.874 206 T HA 0.840 5.156 4.350 -0.056 0.000 0.281 206 T C 0.363 175.266 174.700 0.338 0.000 0.994 206 T CA -0.461 61.893 62.100 0.423 0.000 1.015 206 T CB 1.525 70.543 68.868 0.250 0.000 1.028 206 T HN 0.639 nan 8.240 nan 0.000 0.523 207 G N 0.082 109.140 108.800 0.430 0.000 2.718 207 G HA2 0.592 4.518 3.960 -0.056 0.000 0.295 207 G HA3 0.592 4.518 3.960 -0.056 0.000 0.295 207 G C -2.127 173.116 174.900 0.571 0.000 1.421 207 G CA -0.787 44.579 45.100 0.444 0.000 0.902 207 G HN 0.755 nan 8.290 nan 0.000 0.501 208 F N 1.694 121.820 119.950 0.292 0.000 2.651 208 F HA 0.451 4.941 4.527 -0.062 0.000 0.329 208 F C 0.876 176.793 175.800 0.196 0.000 1.186 208 F CA -0.938 57.199 58.000 0.228 0.000 1.046 208 F CB 1.754 40.852 39.000 0.162 0.000 1.296 208 F HN 0.567 nan 8.300 nan 0.000 0.497 209 S N 3.166 118.869 115.700 0.006 0.000 2.446 209 S HA 0.596 5.032 4.470 -0.056 0.000 0.225 209 S C 0.807 175.148 174.600 -0.430 0.000 1.016 209 S CA 0.523 58.646 58.200 -0.128 0.000 0.943 209 S CB -0.302 62.917 63.200 0.031 0.000 0.786 209 S HN 1.979 nan 8.310 nan 0.000 0.508 210 G N -0.107 108.136 108.800 -0.927 0.000 2.317 210 G HA2 0.248 4.175 3.960 -0.056 0.000 0.445 210 G HA3 0.248 4.175 3.960 -0.056 0.000 0.445 210 G C -1.121 173.570 174.900 -0.348 0.000 1.486 210 G CA -0.612 43.982 45.100 -0.843 0.000 0.991 210 G HN 0.503 nan 8.290 nan 0.000 0.660 211 V N 1.012 120.892 119.914 -0.057 0.000 2.637 211 V HA 0.584 4.671 4.120 -0.056 0.000 0.296 211 V C 1.427 177.558 176.094 0.062 0.000 1.046 211 V CA 1.172 63.563 62.300 0.152 0.000 1.066 211 V CB 0.821 32.751 31.823 0.178 0.000 0.968 211 V HN 1.465 nan 8.190 nan 0.000 0.483 212 G N 3.176 112.023 108.800 0.077 0.000 3.075 212 G HA2 0.712 4.638 3.960 -0.056 0.000 0.253 212 G HA3 0.712 4.638 3.960 -0.056 0.000 0.253 212 G C -0.102 174.827 174.900 0.048 0.000 1.353 212 G CA 0.051 45.181 45.100 0.049 0.000 1.051 212 G HN 0.781 nan 8.290 nan 0.000 0.553 213 T N -2.811 111.766 114.554 0.038 0.000 2.849 213 T HA 0.342 4.658 4.350 -0.056 0.000 0.276 213 T C 1.126 175.847 174.700 0.036 0.000 0.971 213 T CA 0.168 62.289 62.100 0.034 0.000 0.949 213 T CB 1.918 70.801 68.868 0.026 0.000 1.093 213 T HN 0.565 nan 8.240 nan 0.000 0.545 214 E N 0.166 120.385 120.200 0.031 0.000 2.051 214 E HA -0.188 4.128 4.350 -0.056 0.000 0.192 214 E C 2.200 178.819 176.600 0.031 0.000 0.991 214 E CA 1.679 58.098 56.400 0.031 0.000 0.799 214 E CB -0.257 29.459 29.700 0.025 0.000 0.748 214 E HN 0.777 nan 8.360 nan 0.000 0.449 215 S N -0.165 115.551 115.700 0.028 0.000 2.406 215 S HA -0.021 4.415 4.470 -0.056 0.000 0.228 215 S C 0.930 175.549 174.600 0.033 0.000 1.020 215 S CA 0.461 58.677 58.200 0.028 0.000 0.965 215 S CB 0.107 63.320 63.200 0.022 0.000 0.798 215 S HN 0.133 nan 8.310 nan 0.000 0.488 216 N N 2.730 121.451 118.700 0.035 0.000 2.791 216 N HA 0.341 5.047 4.740 -0.056 0.000 0.265 216 N C -3.089 172.449 175.510 0.047 0.000 1.580 216 N CA -0.959 52.115 53.050 0.041 0.000 0.809 216 N CB 1.737 40.244 38.487 0.033 0.000 1.178 216 N HN 0.399 nan 8.380 nan 0.000 0.499 217 P HA 0.133 nan 4.420 nan 0.000 0.274 217 P C 0.640 177.982 177.300 0.070 0.000 1.237 217 P CA 0.084 63.220 63.100 0.061 0.000 0.793 217 P CB 1.134 32.867 31.700 0.055 0.000 0.977 218 G N -0.093 108.757 108.800 0.084 0.000 2.621 218 G HA2 0.435 4.361 3.960 -0.056 0.000 0.271 218 G HA3 0.435 4.361 3.960 -0.056 0.000 0.271 218 G C -0.910 174.047 174.900 0.096 0.000 1.236 218 G CA -0.459 44.695 45.100 0.091 0.000 0.958 218 G HN 0.498 nan 8.290 nan 0.000 0.512 219 V N -0.657 119.325 119.914 0.112 0.000 2.735 219 V HA 0.796 4.882 4.120 -0.056 0.000 0.310 219 V C -0.258 175.946 176.094 0.184 0.000 1.061 219 V CA -0.291 62.013 62.300 0.005 0.000 0.913 219 V CB 1.526 33.272 31.823 -0.129 0.000 1.005 219 V HN 1.301 nan 8.190 nan 0.000 0.428 220 A N 5.640 128.508 122.820 0.079 0.000 2.371 220 A HA 0.885 5.171 4.320 -0.056 0.000 0.311 220 A C -1.691 175.999 177.584 0.176 0.000 1.068 220 A CA -0.565 51.624 52.037 0.254 0.000 0.744 220 A CB 1.101 20.202 19.000 0.167 0.000 1.239 220 A HN 0.886 nan 8.150 nan 0.000 0.435 221 W N 0.350 121.846 121.300 0.326 0.000 2.781 221 W HA 0.667 5.321 4.660 -0.010 0.000 0.345 221 W C -0.951 175.902 176.519 0.557 0.000 1.085 221 W CA 0.033 57.622 57.345 0.407 0.000 1.198 221 W CB 1.760 31.416 29.460 0.326 0.000 1.423 221 W HN 0.695 nan 8.180 nan 0.000 0.532 222 W N 4.298 126.035 121.300 0.728 0.000 2.830 222 W HA 0.609 5.234 4.660 -0.059 0.000 0.335 222 W C -1.455 175.459 176.519 0.657 0.000 1.043 222 W CA -1.609 56.084 57.345 0.579 0.000 1.239 222 W CB 1.096 30.814 29.460 0.431 0.000 1.378 222 W HN 0.269 nan 8.180 nan 0.000 0.456 223 V N 4.284 124.333 119.914 0.226 0.000 2.962 223 V HA 1.087 5.173 4.120 -0.056 0.000 0.313 223 V C -0.131 175.497 176.094 -0.777 0.000 1.099 223 V CA -0.108 62.071 62.300 -0.202 0.000 0.971 223 V CB 1.290 33.115 31.823 0.004 0.000 1.028 223 V HN 1.189 nan 8.190 nan 0.000 0.430 224 G N 1.969 109.997 108.800 -1.286 0.000 2.404 224 G HA2 0.480 4.406 3.960 -0.056 0.000 0.253 224 G HA3 0.480 4.406 3.960 -0.056 0.000 0.253 224 G C -1.826 172.688 174.900 -0.642 0.000 1.253 224 G CA -0.044 44.512 45.100 -0.906 0.000 0.917 224 G HN 2.187 nan 8.290 nan 0.000 0.480 225 W N -0.980 120.121 121.300 -0.331 0.000 3.118 225 W HA 0.783 5.385 4.660 -0.096 0.000 0.328 225 W C -1.368 175.147 176.519 -0.007 0.000 1.239 225 W CA -1.449 55.797 57.345 -0.165 0.000 1.176 225 W CB 1.402 30.666 29.460 -0.327 0.000 1.433 225 W HN 0.523 nan 8.180 nan 0.000 0.562 226 V N 2.167 122.203 119.914 0.203 0.000 2.487 226 V HA 0.336 4.422 4.120 -0.056 0.000 0.298 226 V C -0.570 175.535 176.094 0.018 0.000 1.028 226 V CA -0.969 61.347 62.300 0.027 0.000 0.860 226 V CB 1.399 33.202 31.823 -0.034 0.000 0.991 226 V HN 0.615 nan 8.190 nan 0.000 0.427 227 E N 4.310 124.496 120.200 -0.022 0.000 2.092 227 E HA 0.379 4.695 4.350 -0.056 0.000 0.271 227 E C -0.562 175.976 176.600 -0.102 0.000 0.919 227 E CA -0.577 55.818 56.400 -0.009 0.000 0.760 227 E CB 1.675 31.450 29.700 0.124 0.000 1.106 227 E HN 0.362 nan 8.360 nan 0.000 0.408 228 K N 4.550 124.946 120.400 -0.006 0.000 2.413 228 K HA 0.150 4.436 4.320 -0.056 0.000 0.257 228 K C -0.143 176.533 176.600 0.128 0.000 0.946 228 K CA -0.007 56.333 56.287 0.090 0.000 0.823 228 K CB 0.761 33.389 32.500 0.213 0.000 1.109 228 K HN 0.695 nan 8.250 nan 0.000 0.427 229 E N 0.460 120.737 120.200 0.128 0.000 3.289 229 E HA -0.342 3.974 4.350 -0.056 0.000 0.386 229 E C 0.189 176.829 176.600 0.068 0.000 1.526 229 E CA 2.458 58.916 56.400 0.097 0.000 1.519 229 E CB -1.139 28.621 29.700 0.099 0.000 1.657 229 E HN 0.792 nan 8.360 nan 0.000 0.479 230 T N -1.033 113.552 114.554 0.051 0.000 3.186 230 T HA 0.356 4.672 4.350 -0.056 0.000 0.257 230 T C -0.008 174.687 174.700 -0.010 0.000 1.029 230 T CA 0.198 62.314 62.100 0.027 0.000 0.916 230 T CB 0.425 69.306 68.868 0.022 0.000 1.041 230 T HN 0.208 nan 8.240 nan 0.000 0.562 231 E N 0.793 120.980 120.200 -0.022 0.000 2.227 231 E HA 0.641 4.957 4.350 -0.056 0.000 0.268 231 E C -1.335 175.121 176.600 -0.240 0.000 0.990 231 E CA -1.057 55.254 56.400 -0.149 0.000 0.856 231 E CB 1.992 31.598 29.700 -0.158 0.000 1.159 231 E HN 0.104 nan 8.360 nan 0.000 0.401 232 V N 4.113 123.735 119.914 -0.487 0.000 2.656 232 V HA 0.529 4.615 4.120 -0.056 0.000 0.307 232 V C -1.752 173.802 176.094 -0.900 0.000 1.051 232 V CA -0.520 61.406 62.300 -0.623 0.000 0.893 232 V CB 1.022 32.345 31.823 -0.834 0.000 0.999 232 V HN 0.653 nan 8.190 nan 0.000 0.426 233 Y N 5.935 125.945 120.300 -0.483 0.000 2.331 233 Y HA 0.629 5.143 4.550 -0.060 0.000 0.334 233 Y C -0.389 175.294 175.900 -0.363 0.000 0.960 233 Y CA -0.669 57.246 58.100 -0.309 0.000 1.130 233 Y CB 1.670 40.100 38.460 -0.050 0.000 1.164 233 Y HN 0.562 nan 8.280 nan 0.000 0.458 234 F N 4.768 124.796 119.950 0.129 0.000 2.394 234 F HA 0.551 5.038 4.527 -0.066 0.000 0.340 234 F C -0.209 175.692 175.800 0.168 0.000 1.105 234 F CA -1.108 56.945 58.000 0.088 0.000 1.124 234 F CB 0.694 39.658 39.000 -0.059 0.000 1.145 234 F HN 0.325 nan 8.300 nan 0.000 0.505 235 F N 0.518 120.587 119.950 0.198 0.000 2.599 235 F HA 0.946 5.453 4.527 -0.034 0.000 0.311 235 F C -1.300 174.577 175.800 0.127 0.000 1.076 235 F CA -1.718 56.314 58.000 0.052 0.000 0.937 235 F CB 1.524 40.560 39.000 0.059 0.000 1.282 235 F HN 0.591 nan 8.300 nan 0.000 0.460 236 A N 2.768 125.780 122.820 0.319 0.000 2.437 236 A HA 0.702 4.988 4.320 -0.056 0.000 0.293 236 A C -2.348 175.626 177.584 0.651 0.000 1.038 236 A CA -0.462 51.846 52.037 0.451 0.000 0.708 236 A CB 0.886 20.099 19.000 0.355 0.000 1.251 236 A HN 0.975 nan 8.150 nan 0.000 0.409 237 F N 3.358 123.714 119.950 0.678 0.000 2.495 237 F HA 0.727 5.216 4.527 -0.062 0.000 0.327 237 F C -0.326 175.655 175.800 0.302 0.000 1.103 237 F CA -0.455 57.904 58.000 0.598 0.000 0.949 237 F CB 1.880 41.286 39.000 0.676 0.000 1.142 237 F HN 0.781 nan 8.300 nan 0.000 0.457 238 N N 5.069 123.334 118.700 -0.725 0.000 2.494 238 N HA 0.706 5.412 4.740 -0.056 0.000 0.270 238 N C -1.630 173.284 175.510 -0.993 0.000 1.285 238 N CA -0.909 51.603 53.050 -0.896 0.000 0.812 238 N CB 1.970 39.574 38.487 -1.472 0.000 1.557 238 N HN 0.761 nan 8.380 nan 0.000 0.487 239 M N -1.659 117.579 119.600 -0.604 0.000 2.578 239 M HA 0.586 5.032 4.480 -0.056 0.000 0.276 239 M C -1.980 174.182 176.300 -0.231 0.000 1.245 239 M CA -0.872 54.230 55.300 -0.329 0.000 0.871 239 M CB 2.092 34.688 32.600 -0.007 0.000 1.722 239 M HN 0.187 nan 8.290 nan 0.000 0.473 240 D N 2.709 123.027 120.400 -0.137 0.000 2.350 240 D HA 0.423 5.030 4.640 -0.056 0.000 0.249 240 D C -0.893 175.417 176.300 0.018 0.000 1.119 240 D CA 0.094 54.058 54.000 -0.060 0.000 0.886 240 D CB 1.901 42.688 40.800 -0.021 0.000 1.195 240 D HN 0.593 nan 8.370 nan 0.000 0.437 241 I N 2.337 122.947 120.570 0.066 0.000 2.447 241 I HA 0.158 4.294 4.170 -0.056 0.000 0.287 241 I C -0.836 175.349 176.117 0.113 0.000 1.023 241 I CA -0.693 60.669 61.300 0.103 0.000 1.083 241 I CB 1.576 39.672 38.000 0.160 0.000 1.245 241 I HN 0.260 nan 8.210 nan 0.000 0.434 242 D N 4.907 125.354 120.400 0.079 0.000 2.563 242 D HA 0.215 4.821 4.640 -0.056 0.000 0.237 242 D C -0.333 176.001 176.300 0.058 0.000 1.282 242 D CA -0.181 53.859 54.000 0.067 0.000 0.816 242 D CB 0.135 40.964 40.800 0.049 0.000 1.066 242 D HN 0.355 nan 8.370 nan 0.000 0.501 243 N N 0.830 119.567 118.700 0.060 0.000 2.537 243 N HA 0.007 4.713 4.740 -0.056 0.000 0.281 243 N C 0.216 175.747 175.510 0.036 0.000 1.097 243 N CA -0.241 52.833 53.050 0.041 0.000 0.964 243 N CB 2.033 40.531 38.487 0.019 0.000 1.588 243 N HN 0.030 nan 8.380 nan 0.000 0.511 244 E N 1.611 121.839 120.200 0.047 0.000 2.130 244 E HA -0.208 4.109 4.350 -0.056 0.000 0.196 244 E C 1.001 177.577 176.600 -0.039 0.000 0.998 244 E CA 2.040 58.459 56.400 0.031 0.000 0.806 244 E CB 0.193 29.923 29.700 0.050 0.000 0.738 244 E HN 0.626 nan 8.360 nan 0.000 0.459 245 S N -0.343 115.336 115.700 -0.035 0.000 2.507 245 S HA -0.018 4.418 4.470 -0.056 0.000 0.235 245 S C 1.524 176.077 174.600 -0.078 0.000 0.988 245 S CA 0.383 58.549 58.200 -0.057 0.000 0.944 245 S CB 0.083 63.258 63.200 -0.042 0.000 0.762 245 S HN 0.087 nan 8.310 nan 0.000 0.526 246 K N 0.797 121.153 120.400 -0.074 0.000 2.444 246 K HA 0.299 4.585 4.320 -0.056 0.000 0.193 246 K C 1.564 178.084 176.600 -0.133 0.000 1.024 246 K CA 0.012 56.249 56.287 -0.083 0.000 1.077 246 K CB -0.597 31.878 32.500 -0.041 0.000 0.833 246 K HN 0.376 nan 8.250 nan 0.000 0.517 247 L N 2.114 123.219 121.223 -0.196 0.000 2.079 247 L HA -0.087 4.220 4.340 -0.056 0.000 0.210 247 L C -1.148 175.564 176.870 -0.263 0.000 1.081 247 L CA 1.831 56.489 54.840 -0.302 0.000 0.752 247 L CB -1.057 40.721 42.059 -0.468 0.000 0.896 247 L HN 0.026 nan 8.230 nan 0.000 0.433 248 P HA -0.108 nan 4.420 nan 0.000 0.225 248 P C 1.885 179.011 177.300 -0.290 0.000 1.148 248 P CA 1.128 64.075 63.100 -0.255 0.000 0.779 248 P CB -0.046 31.528 31.700 -0.210 0.000 0.780 249 L N -0.234 120.838 121.223 -0.251 0.000 2.275 249 L HA -0.115 4.191 4.340 -0.056 0.000 0.215 249 L C 2.682 179.294 176.870 -0.430 0.000 1.119 249 L CA 1.019 55.686 54.840 -0.289 0.000 0.790 249 L CB -0.755 41.198 42.059 -0.177 0.000 0.919 249 L HN 0.066 nan 8.230 nan 0.000 0.443 250 R N 0.743 121.041 120.500 -0.338 0.000 2.152 250 R HA -0.176 4.131 4.340 -0.056 0.000 0.232 250 R C 1.757 177.670 176.300 -0.644 0.000 1.117 250 R CA 1.377 57.231 56.100 -0.410 0.000 0.981 250 R CB -0.227 30.066 30.300 -0.011 0.000 0.870 250 R HN 0.334 nan 8.270 nan 0.000 0.451 251 K N 0.555 120.548 120.400 -0.678 0.000 2.276 251 K HA 0.050 4.336 4.320 -0.056 0.000 0.198 251 K C 2.227 178.470 176.600 -0.594 0.000 1.052 251 K CA 0.932 56.695 56.287 -0.873 0.000 0.984 251 K CB 0.418 32.269 32.500 -1.082 0.000 0.836 251 K HN 0.284 nan 8.250 nan 0.000 0.490 252 S N 0.958 116.354 115.700 -0.507 0.000 2.414 252 S HA -0.008 4.428 4.470 -0.056 0.000 0.227 252 S C 2.011 176.340 174.600 -0.452 0.000 1.022 252 S CA 0.467 58.425 58.200 -0.404 0.000 0.958 252 S CB -0.323 62.686 63.200 -0.319 0.000 0.797 252 S HN 0.127 nan 8.310 nan 0.000 0.493 253 I N 2.382 122.601 120.570 -0.586 0.000 2.202 253 I HA -0.022 4.114 4.170 -0.056 0.000 0.242 253 I C -0.811 174.861 176.117 -0.741 0.000 1.091 253 I CA 0.793 61.701 61.300 -0.653 0.000 1.368 253 I CB -1.110 36.447 38.000 -0.739 0.000 1.058 253 I HN 0.252 nan 8.210 nan 0.000 0.410 254 P HA -0.104 nan 4.420 nan 0.000 0.217 254 P C 1.642 178.529 177.300 -0.687 0.000 1.150 254 P CA 1.511 63.978 63.100 -1.054 0.000 0.832 254 P CB -0.163 31.145 31.700 -0.653 0.000 0.787 255 T N -0.035 114.276 114.554 -0.405 0.000 2.684 255 T HA -0.151 4.165 4.350 -0.056 0.000 0.267 255 T C 1.693 176.211 174.700 -0.303 0.000 1.036 255 T CA 1.424 63.358 62.100 -0.275 0.000 1.148 255 T CB -0.511 68.236 68.868 -0.202 0.000 0.863 255 T HN 0.241 nan 8.240 nan 0.000 0.436 256 K N 0.432 120.627 120.400 -0.340 0.000 2.057 256 K HA 0.029 4.316 4.320 -0.056 0.000 0.207 256 K C 2.261 178.675 176.600 -0.311 0.000 1.049 256 K CA 1.092 57.208 56.287 -0.286 0.000 0.931 256 K CB -0.332 32.005 32.500 -0.272 0.000 0.714 256 K HN 0.333 nan 8.250 nan 0.000 0.440 257 I N 1.015 121.307 120.570 -0.465 0.000 2.179 257 I HA -0.308 3.828 4.170 -0.056 0.000 0.242 257 I C 2.482 178.363 176.117 -0.393 0.000 1.088 257 I CA 1.398 62.367 61.300 -0.551 0.000 1.357 257 I CB -0.215 37.239 38.000 -0.911 0.000 1.051 257 I HN 0.172 nan 8.210 nan 0.000 0.409 258 M N -0.136 119.251 119.600 -0.355 0.000 2.159 258 M HA -0.245 4.202 4.480 -0.056 0.000 0.263 258 M C 2.282 178.482 176.300 -0.167 0.000 1.063 258 M CA 1.730 56.897 55.300 -0.221 0.000 1.110 258 M CB -0.493 31.981 32.600 -0.211 0.000 1.374 258 M HN 0.221 nan 8.290 nan 0.000 0.411 259 E N 0.198 120.299 120.200 -0.166 0.000 2.077 259 E HA -0.148 4.168 4.350 -0.056 0.000 0.193 259 E C 1.812 178.363 176.600 -0.082 0.000 0.989 259 E CA 1.558 57.888 56.400 -0.118 0.000 0.800 259 E CB 0.153 29.778 29.700 -0.125 0.000 0.746 259 E HN 0.339 nan 8.360 nan 0.000 0.452 260 S N 0.552 116.203 115.700 -0.082 0.000 2.447 260 S HA -0.081 4.355 4.470 -0.056 0.000 0.233 260 S C 1.357 175.982 174.600 0.042 0.000 1.006 260 S CA 0.719 58.910 58.200 -0.015 0.000 0.957 260 S CB -0.076 63.125 63.200 0.002 0.000 0.773 260 S HN 0.285 nan 8.310 nan 0.000 0.507 261 E N 0.170 120.387 120.200 0.028 0.000 2.481 261 E HA 0.122 4.439 4.350 -0.056 0.000 0.195 261 E C 1.427 178.040 176.600 0.021 0.000 1.047 261 E CA 0.525 56.967 56.400 0.071 0.000 0.867 261 E CB 0.003 29.752 29.700 0.082 0.000 0.858 261 E HN 0.553 nan 8.360 nan 0.000 0.513 262 G N 1.400 110.192 108.800 -0.015 0.000 2.141 262 G HA2 -0.286 3.640 3.960 -0.056 0.000 0.242 262 G HA3 -0.286 3.640 3.960 -0.056 0.000 0.242 262 G C 1.008 175.891 174.900 -0.029 0.000 0.982 262 G CA 0.435 45.529 45.100 -0.010 0.000 0.662 262 G HN 0.321 nan 8.290 nan 0.000 0.527 263 I N 0.098 120.611 120.570 -0.097 0.000 2.286 263 I HA -0.028 4.108 4.170 -0.056 0.000 0.245 263 I C 2.745 178.893 176.117 0.051 0.000 1.104 263 I CA 1.325 62.552 61.300 -0.121 0.000 1.397 263 I CB -0.276 37.504 38.000 -0.367 0.000 1.072 263 I HN 0.304 nan 8.210 nan 0.000 0.417 264 I N 0.292 120.855 120.570 -0.011 0.000 2.252 264 I HA -0.088 4.049 4.170 -0.056 0.000 0.245 264 I C 1.530 177.547 176.117 -0.165 0.000 1.102 264 I CA 0.983 62.233 61.300 -0.084 0.000 1.385 264 I CB -0.535 37.393 38.000 -0.119 0.000 1.064 264 I HN 0.223 nan 8.210 nan 0.000 0.414 265 G N -0.811 107.935 108.800 -0.089 0.000 3.075 265 G HA2 0.649 4.575 3.960 -0.056 0.000 0.253 265 G HA3 0.649 4.575 3.960 -0.056 0.000 0.253 265 G C -0.673 174.210 174.900 -0.029 0.000 1.353 265 G CA -0.065 44.985 45.100 -0.084 0.000 1.051 265 G HN 0.291 nan 8.290 nan 0.000 0.553 266 G N 0.000 108.786 108.800 -0.023 0.000 5.446 266 G HA2 0.000 3.926 3.960 -0.056 0.000 0.244 266 G HA3 0.000 3.926 3.960 -0.056 0.000 0.244 266 G CA 0.000 45.100 45.100 0.001 0.000 0.502 266 G HN 0.000 nan 8.290 nan 0.000 0.925