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 3i9t_1_A DATA FIRST_RESID 11 DATA SEQUENCE QDLSEALKEA TKEVHIRAEN SEFMRNFQKG QVSREGFKLV MASLYHIYTA DATA SEQUENCE LEEEIERNKQ NPVYAPLYFP EELHRRAALE QDMAFWYGPH WQEAIPYTPA DATA SEQUENCE TQHYVKRLHE VGGTHPELLV AHAYTRYLGD LSGGQVLKKI AQKAMALPSS DATA SEQUENCE GEGLAFFTFP SIDNPTKFKQ LYRARMNTLE MTPEVKHRVT EEAKTAFLLN DATA SEQUENCE IELFEELQAL LT 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 11 Q HA 0.000 nan 4.340 nan 0.000 0.214 11 Q C 0.000 175.973 176.000 -0.045 0.000 1.003 11 Q CA 0.000 55.778 55.803 -0.042 0.000 1.022 11 Q CB 0.000 28.707 28.738 -0.052 0.000 1.108 12 D N 3.099 123.475 120.400 -0.039 0.000 2.488 12 D HA -0.022 4.618 4.640 -0.000 0.000 0.238 12 D C 1.163 177.431 176.300 -0.053 0.000 1.138 12 D CA 0.188 54.164 54.000 -0.040 0.000 0.873 12 D CB 0.993 41.774 40.800 -0.031 0.000 1.183 12 D HN 0.535 nan 8.370 nan 0.000 0.458 13 L N 3.553 124.742 121.223 -0.057 0.000 2.021 13 L HA -0.313 4.027 4.340 -0.000 0.000 0.215 13 L C 2.220 179.033 176.870 -0.095 0.000 1.074 13 L CA 2.375 57.170 54.840 -0.075 0.000 0.760 13 L CB -0.897 41.123 42.059 -0.066 0.000 0.889 13 L HN 0.546 nan 8.230 nan 0.000 0.433 14 S N -1.532 114.132 115.700 -0.060 0.000 2.383 14 S HA -0.228 4.242 4.470 -0.000 0.000 0.229 14 S C 1.801 176.379 174.600 -0.037 0.000 1.030 14 S CA 1.413 59.592 58.200 -0.035 0.000 1.002 14 S CB -0.763 62.455 63.200 0.031 0.000 0.829 14 S HN 0.675 nan 8.310 nan 0.000 0.467 15 E N 1.713 121.893 120.200 -0.035 0.000 2.072 15 E HA 0.041 4.391 4.350 -0.000 0.000 0.190 15 E C 2.536 179.103 176.600 -0.054 0.000 0.982 15 E CA 0.816 57.198 56.400 -0.030 0.000 0.803 15 E CB -0.431 29.253 29.700 -0.027 0.000 0.755 15 E HN 0.670 nan 8.360 nan 0.000 0.453 16 A N 1.486 124.260 122.820 -0.077 0.000 1.917 16 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 16 A C 2.210 179.722 177.584 -0.119 0.000 1.182 16 A CA 1.221 53.201 52.037 -0.095 0.000 0.633 16 A CB -0.719 18.217 19.000 -0.106 0.000 0.819 16 A HN 0.136 nan 8.150 nan 0.000 0.448 17 L N -0.879 120.232 121.223 -0.186 0.000 2.027 17 L HA -0.192 4.148 4.340 -0.000 0.000 0.206 17 L C 2.679 179.474 176.870 -0.125 0.000 1.074 17 L CA 1.917 56.577 54.840 -0.301 0.000 0.745 17 L CB -0.396 41.191 42.059 -0.787 0.000 0.898 17 L HN 0.467 nan 8.230 nan 0.000 0.433 18 K N -0.016 120.371 120.400 -0.023 0.000 2.009 18 K HA -0.211 4.109 4.320 -0.000 0.000 0.210 18 K C 2.042 178.650 176.600 0.013 0.000 1.049 18 K CA 1.435 57.777 56.287 0.090 0.000 0.929 18 K CB 0.020 32.569 32.500 0.083 0.000 0.714 18 K HN 0.207 nan 8.250 nan 0.000 0.440 19 E N 0.131 120.318 120.200 -0.021 0.000 2.097 19 E HA -0.214 4.136 4.350 -0.000 0.000 0.196 19 E C 1.884 178.455 176.600 -0.048 0.000 1.000 19 E CA 1.431 57.809 56.400 -0.036 0.000 0.804 19 E CB -0.215 29.460 29.700 -0.042 0.000 0.740 19 E HN 0.454 nan 8.360 nan 0.000 0.454 20 A N 0.802 123.587 122.820 -0.059 0.000 2.014 20 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 20 A C 2.180 179.711 177.584 -0.088 0.000 1.163 20 A CA 1.828 53.826 52.037 -0.065 0.000 0.652 20 A CB -0.294 18.667 19.000 -0.066 0.000 0.808 20 A HN 0.337 nan 8.150 nan 0.000 0.449 21 T N -2.492 112.001 114.554 -0.101 0.000 3.044 21 T HA 0.136 4.486 4.350 -0.000 0.000 0.260 21 T C 1.373 175.909 174.700 -0.273 0.000 1.019 21 T CA 0.449 62.390 62.100 -0.266 0.000 0.921 21 T CB -0.060 68.636 68.868 -0.286 0.000 1.053 21 T HN 0.652 nan 8.240 nan 0.000 0.533 22 K N 1.640 121.968 120.400 -0.121 0.000 2.217 22 K HA 0.013 4.333 4.320 -0.000 0.000 0.202 22 K C 1.655 178.224 176.600 -0.052 0.000 1.051 22 K CA 1.078 57.320 56.287 -0.075 0.000 0.952 22 K CB -0.109 32.361 32.500 -0.051 0.000 0.736 22 K HN 0.411 nan 8.250 nan 0.000 0.453 23 E N 1.225 121.381 120.200 -0.074 0.000 2.033 23 E HA -0.115 4.235 4.350 -0.000 0.000 0.189 23 E C 2.148 178.715 176.600 -0.054 0.000 0.979 23 E CA 0.965 57.338 56.400 -0.044 0.000 0.802 23 E CB -0.194 29.482 29.700 -0.040 0.000 0.763 23 E HN 0.117 nan 8.360 nan 0.000 0.449 24 V N 2.208 122.043 119.914 -0.132 0.000 2.469 24 V HA -0.264 3.856 4.120 -0.000 0.000 0.251 24 V C 2.379 178.387 176.094 -0.143 0.000 1.064 24 V CA 2.001 64.211 62.300 -0.150 0.000 1.066 24 V CB -0.527 31.171 31.823 -0.209 0.000 0.667 24 V HN 0.423 nan 8.190 nan 0.000 0.461 25 H N -0.004 118.862 119.070 -0.339 0.000 2.353 25 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 25 H C 2.222 177.586 175.328 0.061 0.000 1.090 25 H CA 2.477 58.482 56.048 -0.072 0.000 1.327 25 H CB -0.152 29.574 29.762 -0.061 0.000 1.383 25 H HN 0.493 nan 8.280 nan 0.000 0.508 26 I N 0.615 121.308 120.570 0.204 0.000 2.194 26 I HA -0.318 3.852 4.170 -0.000 0.000 0.246 26 I C 2.915 179.086 176.117 0.090 0.000 1.093 26 I CA 1.357 62.749 61.300 0.154 0.000 1.355 26 I CB -0.205 37.853 38.000 0.095 0.000 1.046 26 I HN 0.222 nan 8.210 nan 0.000 0.413 27 R N 0.492 121.031 120.500 0.066 0.000 2.075 27 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 27 R C 2.454 178.811 176.300 0.096 0.000 1.126 27 R CA 1.442 57.584 56.100 0.070 0.000 0.963 27 R CB -0.498 29.836 30.300 0.056 0.000 0.858 27 R HN 0.373 nan 8.270 nan 0.000 0.435 28 A N 1.445 124.332 122.820 0.111 0.000 1.902 28 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 28 A C 1.923 179.561 177.584 0.089 0.000 1.181 28 A CA 1.324 53.460 52.037 0.165 0.000 0.623 28 A CB -0.401 18.749 19.000 0.250 0.000 0.818 28 A HN 0.312 nan 8.150 nan 0.000 0.443 29 E N -0.080 120.119 120.200 -0.003 0.000 2.171 29 E HA -0.178 4.172 4.350 -0.000 0.000 0.197 29 E C 0.756 177.376 176.600 0.034 0.000 0.997 29 E CA 1.254 57.657 56.400 0.004 0.000 0.810 29 E CB -0.154 29.583 29.700 0.062 0.000 0.738 29 E HN 0.634 nan 8.360 nan 0.000 0.467 30 N N 0.863 119.599 118.700 0.061 0.000 2.251 30 N HA 0.009 4.749 4.740 -0.000 0.000 0.217 30 N C -0.262 175.298 175.510 0.084 0.000 1.124 30 N CA -0.048 53.039 53.050 0.063 0.000 0.843 30 N CB 0.693 39.216 38.487 0.059 0.000 1.024 30 N HN 0.007 nan 8.380 nan 0.000 0.501 31 S N 0.417 116.188 115.700 0.119 0.000 2.559 31 S HA 0.014 4.484 4.470 -0.000 0.000 0.282 31 S C 1.220 175.897 174.600 0.130 0.000 1.336 31 S CA -0.177 58.120 58.200 0.162 0.000 1.037 31 S CB 1.317 64.685 63.200 0.280 0.000 0.853 31 S HN 0.196 nan 8.310 nan 0.000 0.523 32 E N 0.595 120.880 120.200 0.141 0.000 2.097 32 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 32 E C 1.431 178.100 176.600 0.115 0.000 1.000 32 E CA 1.501 57.969 56.400 0.112 0.000 0.804 32 E CB -0.265 29.508 29.700 0.122 0.000 0.740 32 E HN 0.795 nan 8.360 nan 0.000 0.454 33 F N 1.035 121.009 119.950 0.040 0.000 2.069 33 F HA -0.254 4.273 4.527 -0.000 0.000 0.298 33 F C 2.265 178.052 175.800 -0.021 0.000 1.113 33 F CA 1.450 59.460 58.000 0.018 0.000 1.214 33 F CB -0.001 39.016 39.000 0.027 0.000 0.978 33 F HN -0.030 nan 8.300 nan 0.000 0.474 34 M N -0.404 119.215 119.600 0.031 0.000 2.229 34 M HA -0.131 4.349 4.480 -0.000 0.000 0.264 34 M C 2.279 178.559 176.300 -0.033 0.000 1.063 34 M CA 1.332 56.579 55.300 -0.088 0.000 1.114 34 M CB -1.287 31.199 32.600 -0.189 0.000 1.387 34 M HN 0.163 nan 8.290 nan 0.000 0.420 35 R N 0.663 121.160 120.500 -0.005 0.000 2.070 35 R HA -0.123 4.217 4.340 -0.000 0.000 0.233 35 R C 1.947 178.242 176.300 -0.009 0.000 1.137 35 R CA 1.955 58.058 56.100 0.005 0.000 0.945 35 R CB -0.188 30.124 30.300 0.020 0.000 0.845 35 R HN 0.503 nan 8.270 nan 0.000 0.430 36 N N -0.576 118.095 118.700 -0.048 0.000 2.069 36 N HA -0.224 4.516 4.740 -0.000 0.000 0.191 36 N C 1.622 177.084 175.510 -0.080 0.000 1.031 36 N CA 1.299 54.295 53.050 -0.090 0.000 0.852 36 N CB -0.261 38.125 38.487 -0.168 0.000 1.018 36 N HN 0.080 nan 8.380 nan 0.000 0.423 37 F N 2.377 122.142 119.950 -0.308 0.000 2.043 37 F HA -0.247 4.280 4.527 -0.000 0.000 0.297 37 F C 2.446 178.158 175.800 -0.147 0.000 1.121 37 F CA 1.645 59.485 58.000 -0.268 0.000 1.199 37 F CB -0.701 38.130 39.000 -0.282 0.000 0.968 37 F HN 0.069 nan 8.300 nan 0.000 0.478 38 Q N -0.214 119.734 119.800 0.247 0.000 2.197 38 Q HA -0.238 4.102 4.340 -0.000 0.000 0.207 38 Q C 1.742 177.787 176.000 0.076 0.000 0.984 38 Q CA 1.809 57.688 55.803 0.126 0.000 0.869 38 Q CB -0.231 28.531 28.738 0.039 0.000 0.906 38 Q HN 0.462 nan 8.270 nan 0.000 0.426 39 K N -0.952 119.471 120.400 0.038 0.000 2.505 39 K HA 0.071 4.391 4.320 -0.000 0.000 0.192 39 K C 0.883 177.472 176.600 -0.019 0.000 1.025 39 K CA 0.451 56.740 56.287 0.004 0.000 1.086 39 K CB 0.374 32.867 32.500 -0.013 0.000 0.840 39 K HN 0.328 nan 8.250 nan 0.000 0.514 40 G N 1.802 110.591 108.800 -0.019 0.000 2.168 40 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.263 40 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.263 40 G C -0.040 174.772 174.900 -0.146 0.000 0.977 40 G CA 0.022 45.069 45.100 -0.087 0.000 0.659 40 G HN 0.471 nan 8.290 nan 0.000 0.533 41 Q N 0.027 119.741 119.800 -0.143 0.000 3.184 41 Q HA 0.499 4.839 4.340 -0.000 0.000 0.288 41 Q C -0.216 175.619 176.000 -0.274 0.000 1.412 41 Q CA 0.065 55.767 55.803 -0.168 0.000 0.991 41 Q CB 1.245 29.910 28.738 -0.123 0.000 1.688 41 Q HN 0.448 nan 8.270 nan 0.000 0.554 42 V N 0.568 120.270 119.914 -0.354 0.000 2.638 42 V HA 0.622 4.742 4.120 -0.000 0.000 0.306 42 V C -0.642 175.260 176.094 -0.319 0.000 1.052 42 V CA -0.387 61.640 62.300 -0.456 0.000 0.885 42 V CB 2.170 33.466 31.823 -0.879 0.000 0.999 42 V HN 0.572 nan 8.190 nan 0.000 0.424 43 S N 5.729 121.302 115.700 -0.213 0.000 2.726 43 S HA 0.514 4.984 4.470 -0.000 0.000 0.308 43 S C 1.048 175.582 174.600 -0.110 0.000 1.115 43 S CA -0.060 58.057 58.200 -0.139 0.000 0.965 43 S CB 1.745 64.895 63.200 -0.084 0.000 1.145 43 S HN 0.985 nan 8.310 nan 0.000 0.532 44 R N 0.614 121.071 120.500 -0.071 0.000 2.113 44 R HA -0.210 4.130 4.340 -0.000 0.000 0.244 44 R C 2.095 178.339 176.300 -0.094 0.000 1.142 44 R CA 2.338 58.393 56.100 -0.075 0.000 0.953 44 R CB -0.644 29.698 30.300 0.071 0.000 0.860 44 R HN 0.902 nan 8.270 nan 0.000 0.438 45 E N -1.161 119.018 120.200 -0.035 0.000 2.047 45 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 45 E C 1.863 178.479 176.600 0.027 0.000 0.987 45 E CA 1.317 57.710 56.400 -0.011 0.000 0.799 45 E CB -0.282 29.428 29.700 0.017 0.000 0.752 45 E HN 0.576 nan 8.360 nan 0.000 0.449 46 G N 0.274 109.115 108.800 0.067 0.000 2.402 46 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 46 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 46 G C 1.354 176.386 174.900 0.220 0.000 1.162 46 G CA 0.516 45.737 45.100 0.201 0.000 0.777 46 G HN 0.331 nan 8.290 nan 0.000 0.539 47 F N 1.442 121.324 119.950 -0.114 0.000 2.146 47 F HA 0.087 4.614 4.527 -0.000 0.000 0.298 47 F C 2.662 178.297 175.800 -0.275 0.000 1.096 47 F CA 1.524 59.403 58.000 -0.203 0.000 1.275 47 F CB -0.011 38.728 39.000 -0.435 0.000 1.008 47 F HN 0.028 nan 8.300 nan 0.000 0.480 48 K N 0.113 120.322 120.400 -0.319 0.000 2.057 48 K HA -0.157 4.163 4.320 -0.000 0.000 0.207 48 K C 2.147 178.751 176.600 0.007 0.000 1.049 48 K CA 1.574 57.693 56.287 -0.279 0.000 0.931 48 K CB -0.401 31.900 32.500 -0.331 0.000 0.714 48 K HN 0.319 nan 8.250 nan 0.000 0.440 49 L N 0.332 121.581 121.223 0.044 0.000 2.012 49 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 49 L C 2.409 179.283 176.870 0.006 0.000 1.073 49 L CA 1.051 55.942 54.840 0.084 0.000 0.748 49 L CB -0.409 41.696 42.059 0.077 0.000 0.891 49 L HN 0.100 nan 8.230 nan 0.000 0.431 50 V N -0.462 119.423 119.914 -0.049 0.000 2.379 50 V HA -0.264 3.856 4.120 -0.000 0.000 0.245 50 V C 2.470 178.458 176.094 -0.176 0.000 1.044 50 V CA 1.393 63.644 62.300 -0.081 0.000 1.036 50 V CB -0.001 31.844 31.823 0.037 0.000 0.664 50 V HN 0.324 nan 8.190 nan 0.000 0.453 51 M N 0.158 119.554 119.600 -0.341 0.000 2.175 51 M HA 0.013 4.493 4.480 -0.000 0.000 0.264 51 M C 2.369 178.563 176.300 -0.177 0.000 1.063 51 M CA 1.872 56.940 55.300 -0.388 0.000 1.119 51 M CB -1.866 30.412 32.600 -0.537 0.000 1.377 51 M HN 0.449 nan 8.290 nan 0.000 0.415 52 A N -0.554 122.239 122.820 -0.045 0.000 1.933 52 A HA -0.105 4.215 4.320 -0.000 0.000 0.218 52 A C 2.517 180.142 177.584 0.068 0.000 1.175 52 A CA 2.048 54.078 52.037 -0.012 0.000 0.628 52 A CB -0.782 18.212 19.000 -0.011 0.000 0.814 52 A HN 0.475 nan 8.150 nan 0.000 0.444 53 S N -0.119 115.636 115.700 0.091 0.000 2.368 53 S HA -0.050 4.420 4.470 -0.000 0.000 0.224 53 S C 1.798 176.417 174.600 0.032 0.000 1.029 53 S CA 1.302 59.592 58.200 0.149 0.000 0.988 53 S CB -0.408 62.825 63.200 0.055 0.000 0.838 53 S HN 0.521 nan 8.310 nan 0.000 0.462 54 L N 0.040 121.216 121.223 -0.077 0.000 2.083 54 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 54 L C 2.343 179.176 176.870 -0.061 0.000 1.083 54 L CA 1.479 56.250 54.840 -0.116 0.000 0.752 54 L CB -0.685 41.157 42.059 -0.362 0.000 0.899 54 L HN 0.349 nan 8.230 nan 0.000 0.433 55 Y N 0.658 120.836 120.300 -0.205 0.000 2.114 55 Y HA -0.349 4.201 4.550 -0.000 0.000 0.282 55 Y C 2.823 178.628 175.900 -0.158 0.000 1.165 55 Y CA 1.925 59.896 58.100 -0.216 0.000 1.148 55 Y CB -0.431 37.820 38.460 -0.348 0.000 0.972 55 Y HN 0.211 nan 8.280 nan 0.000 0.504 56 H N -0.433 118.481 119.070 -0.260 0.000 2.395 56 H HA -0.084 4.472 4.556 -0.000 0.000 0.299 56 H C 2.486 177.612 175.328 -0.337 0.000 1.070 56 H CA 1.847 57.686 56.048 -0.347 0.000 1.356 56 H CB -0.282 29.433 29.762 -0.078 0.000 1.401 56 H HN 0.427 nan 8.280 nan 0.000 0.524 57 I N -0.002 120.446 120.570 -0.204 0.000 2.202 57 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 57 I C 2.076 177.902 176.117 -0.486 0.000 1.091 57 I CA 1.281 62.298 61.300 -0.472 0.000 1.368 57 I CB -0.340 37.232 38.000 -0.714 0.000 1.058 57 I HN 0.091 nan 8.210 nan 0.000 0.410 58 Y N 0.678 120.775 120.300 -0.337 0.000 2.314 58 Y HA -0.197 4.353 4.550 -0.000 0.000 0.293 58 Y C 2.796 178.548 175.900 -0.247 0.000 1.129 58 Y CA 1.488 59.441 58.100 -0.246 0.000 1.201 58 Y CB -0.718 37.670 38.460 -0.120 0.000 0.999 58 Y HN 0.108 nan 8.280 nan 0.000 0.541 59 T N -0.175 114.252 114.554 -0.211 0.000 2.684 59 T HA -0.290 4.060 4.350 -0.000 0.000 0.267 59 T C 2.203 176.810 174.700 -0.154 0.000 1.036 59 T CA 1.529 63.492 62.100 -0.228 0.000 1.148 59 T CB -0.610 67.998 68.868 -0.432 0.000 0.863 59 T HN 0.456 nan 8.240 nan 0.000 0.436 60 A N 1.115 123.804 122.820 -0.218 0.000 1.898 60 A HA 0.039 4.359 4.320 -0.000 0.000 0.216 60 A C 2.246 179.665 177.584 -0.275 0.000 1.181 60 A CA 1.238 53.115 52.037 -0.267 0.000 0.620 60 A CB -0.761 17.924 19.000 -0.525 0.000 0.819 60 A HN 0.415 nan 8.150 nan 0.000 0.442 61 L N 0.108 121.146 121.223 -0.308 0.000 2.046 61 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 61 L C 1.961 178.741 176.870 -0.149 0.000 1.077 61 L CA 2.513 57.194 54.840 -0.265 0.000 0.747 61 L CB -0.615 41.232 42.059 -0.353 0.000 0.896 61 L HN 0.510 nan 8.230 nan 0.000 0.432 62 E N -0.926 119.199 120.200 -0.126 0.000 2.230 62 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 62 E C 1.946 178.535 176.600 -0.018 0.000 0.987 62 E CA 0.751 57.072 56.400 -0.133 0.000 0.841 62 E CB 0.023 29.610 29.700 -0.188 0.000 0.783 62 E HN 0.655 nan 8.360 nan 0.000 0.481 63 E N 1.128 121.326 120.200 -0.003 0.000 2.106 63 E HA -0.218 4.132 4.350 -0.000 0.000 0.192 63 E C 1.611 178.233 176.600 0.037 0.000 0.984 63 E CA 0.943 57.371 56.400 0.047 0.000 0.806 63 E CB 0.236 29.988 29.700 0.086 0.000 0.750 63 E HN 0.098 nan 8.360 nan 0.000 0.458 64 E N 0.538 120.736 120.200 -0.003 0.000 2.107 64 E HA -0.106 4.244 4.350 -0.000 0.000 0.191 64 E C 2.257 178.795 176.600 -0.103 0.000 0.982 64 E CA 0.546 56.924 56.400 -0.036 0.000 0.809 64 E CB -0.148 29.509 29.700 -0.070 0.000 0.756 64 E HN 0.447 nan 8.360 nan 0.000 0.459 65 I N 1.548 122.049 120.570 -0.116 0.000 2.163 65 I HA -0.274 3.895 4.170 -0.000 0.000 0.243 65 I C 2.367 178.512 176.117 0.048 0.000 1.085 65 I CA 1.154 62.373 61.300 -0.134 0.000 1.347 65 I CB -0.197 37.855 38.000 0.086 0.000 1.044 65 I HN 0.009 nan 8.210 nan 0.000 0.408 66 E N 0.578 120.861 120.200 0.139 0.000 2.038 66 E HA -0.277 4.073 4.350 -0.000 0.000 0.195 66 E C 2.180 178.792 176.600 0.020 0.000 1.000 66 E CA 1.246 57.727 56.400 0.136 0.000 0.803 66 E CB -0.480 29.307 29.700 0.144 0.000 0.750 66 E HN 0.408 nan 8.360 nan 0.000 0.448 67 R N 0.647 121.151 120.500 0.006 0.000 2.103 67 R HA -0.144 4.196 4.340 -0.000 0.000 0.242 67 R C 0.822 177.099 176.300 -0.037 0.000 1.142 67 R CA 1.820 57.911 56.100 -0.015 0.000 0.960 67 R CB -0.094 30.200 30.300 -0.011 0.000 0.858 67 R HN 0.102 nan 8.270 nan 0.000 0.439 68 N N 0.034 118.697 118.700 -0.061 0.000 2.214 68 N HA -0.004 4.736 4.740 -0.000 0.000 0.214 68 N C 0.723 176.215 175.510 -0.029 0.000 1.132 68 N CA -0.156 52.864 53.050 -0.050 0.000 0.856 68 N CB 0.658 39.102 38.487 -0.071 0.000 1.020 68 N HN 0.291 nan 8.380 nan 0.000 0.509 69 K N 0.478 120.806 120.400 -0.119 0.000 2.113 69 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 69 K C 1.119 177.588 176.600 -0.218 0.000 1.047 69 K CA 1.249 57.340 56.287 -0.328 0.000 0.928 69 K CB -0.005 31.979 32.500 -0.859 0.000 0.716 69 K HN 0.186 nan 8.250 nan 0.000 0.446 70 Q N 0.649 120.368 119.800 -0.135 0.000 2.425 70 Q HA 0.074 4.414 4.340 -0.000 0.000 0.204 70 Q C 0.062 176.048 176.000 -0.024 0.000 0.933 70 Q CA 0.088 55.842 55.803 -0.083 0.000 0.939 70 Q CB 0.008 28.705 28.738 -0.068 0.000 1.044 70 Q HN 0.323 nan 8.270 nan 0.000 0.513 71 N N 2.266 120.973 118.700 0.012 0.000 2.458 71 N HA 0.036 4.776 4.740 -0.000 0.000 0.270 71 N C -1.888 173.658 175.510 0.060 0.000 1.102 71 N CA -1.680 51.393 53.050 0.037 0.000 0.967 71 N CB 1.383 39.902 38.487 0.053 0.000 1.078 71 N HN -0.138 nan 8.380 nan 0.000 0.471 72 P HA -0.121 nan 4.420 nan 0.000 0.225 72 P C 1.220 178.543 177.300 0.037 0.000 1.148 72 P CA 0.782 63.895 63.100 0.021 0.000 0.779 72 P CB 0.063 31.768 31.700 0.009 0.000 0.780 73 V N -5.397 114.562 119.914 0.076 0.000 3.461 73 V HA -0.016 4.104 4.120 -0.000 0.000 0.267 73 V C 1.828 178.016 176.094 0.155 0.000 1.186 73 V CA 1.046 63.403 62.300 0.095 0.000 1.154 73 V CB -1.401 30.485 31.823 0.106 0.000 0.802 73 V HN -0.002 nan 8.190 nan 0.000 0.474 74 Y N 0.367 120.692 120.300 0.042 0.000 2.652 74 Y HA 0.585 5.135 4.550 -0.000 0.000 0.274 74 Y C 2.414 178.349 175.900 0.058 0.000 1.148 74 Y CA 0.441 58.584 58.100 0.071 0.000 1.219 74 Y CB 0.159 38.677 38.460 0.097 0.000 1.337 74 Y HN 0.113 nan 8.280 nan 0.000 0.490 75 A N 1.470 124.307 122.820 0.028 0.000 1.986 75 A HA -0.149 4.171 4.320 -0.000 0.000 0.220 75 A C -0.446 177.055 177.584 -0.137 0.000 1.171 75 A CA 1.997 54.025 52.037 -0.015 0.000 0.640 75 A CB -1.817 17.172 19.000 -0.017 0.000 0.811 75 A HN 0.448 nan 8.150 nan 0.000 0.451 76 P HA -0.067 nan 4.420 nan 0.000 0.225 76 P C 0.775 177.896 177.300 -0.298 0.000 1.148 76 P CA 0.824 63.795 63.100 -0.215 0.000 0.779 76 P CB -0.045 31.551 31.700 -0.173 0.000 0.780 77 L N -3.548 117.425 121.223 -0.418 0.000 2.667 77 L HA 0.149 4.489 4.340 -0.000 0.000 0.232 77 L C 0.489 177.373 176.870 0.023 0.000 1.138 77 L CA -0.519 54.144 54.840 -0.295 0.000 0.921 77 L CB -0.430 41.320 42.059 -0.514 0.000 1.180 77 L HN -0.094 nan 8.230 nan 0.000 0.487 78 Y N 1.321 121.469 120.300 -0.252 0.000 2.620 78 Y HA 0.154 4.704 4.550 -0.000 0.000 0.352 78 Y C -0.556 175.198 175.900 -0.244 0.000 1.140 78 Y CA -0.739 57.370 58.100 0.015 0.000 1.529 78 Y CB -0.373 38.098 38.460 0.018 0.000 1.321 78 Y HN -0.018 nan 8.280 nan 0.000 0.501 79 F N 8.267 128.122 119.950 -0.159 0.000 2.584 79 F HA 0.324 4.851 4.527 -0.000 0.000 0.328 79 F C -1.716 173.769 175.800 -0.525 0.000 1.407 79 F CA -1.988 55.880 58.000 -0.221 0.000 1.145 79 F CB 0.810 39.887 39.000 0.128 0.000 1.440 79 F HN 0.342 nan 8.300 nan 0.000 0.580 80 P HA -0.203 nan 4.420 nan 0.000 0.216 80 P C 1.619 178.646 177.300 -0.455 0.000 1.153 80 P CA 1.356 63.758 63.100 -1.164 0.000 0.848 80 P CB 0.513 31.622 31.700 -0.986 0.000 0.787 81 E N 0.701 120.746 120.200 -0.260 0.000 2.051 81 E HA -0.211 4.139 4.350 -0.000 0.000 0.192 81 E C 1.883 178.415 176.600 -0.114 0.000 0.991 81 E CA 1.583 57.906 56.400 -0.128 0.000 0.799 81 E CB -0.639 29.020 29.700 -0.067 0.000 0.748 81 E HN 0.113 nan 8.360 nan 0.000 0.449 82 E N -0.350 119.779 120.200 -0.117 0.000 2.072 82 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 82 E C 1.933 178.405 176.600 -0.214 0.000 0.985 82 E CA 1.200 57.454 56.400 -0.243 0.000 0.801 82 E CB -0.004 29.388 29.700 -0.513 0.000 0.750 82 E HN 0.306 nan 8.360 nan 0.000 0.452 83 L N -1.101 120.011 121.223 -0.185 0.000 2.547 83 L HA 0.162 4.502 4.340 -0.000 0.000 0.218 83 L C 0.406 177.276 176.870 0.001 0.000 1.048 83 L CA -0.089 54.647 54.840 -0.173 0.000 0.859 83 L CB 0.100 41.855 42.059 -0.508 0.000 1.128 83 L HN 0.127 nan 8.230 nan 0.000 0.483 84 H N 0.608 119.608 119.070 -0.117 0.000 2.972 84 H HA 0.035 4.591 4.556 -0.000 0.000 0.343 84 H C 0.420 175.764 175.328 0.026 0.000 1.054 84 H CA -0.326 55.749 56.048 0.047 0.000 1.412 84 H CB 1.170 30.971 29.762 0.066 0.000 1.385 84 H HN 0.029 nan 8.280 nan 0.000 0.600 85 R N 2.410 123.025 120.500 0.190 0.000 2.344 85 R HA 0.006 4.346 4.340 -0.000 0.000 0.209 85 R C 2.080 178.381 176.300 0.001 0.000 0.886 85 R CA 0.062 56.127 56.100 -0.058 0.000 1.040 85 R CB -0.110 29.976 30.300 -0.356 0.000 1.114 85 R HN 0.629 nan 8.270 nan 0.000 0.547 86 R N 1.179 121.734 120.500 0.091 0.000 2.083 86 R HA -0.104 4.236 4.340 -0.000 0.000 0.237 86 R C 1.918 178.279 176.300 0.102 0.000 1.137 86 R CA 1.865 58.021 56.100 0.094 0.000 0.951 86 R CB -0.162 30.196 30.300 0.096 0.000 0.851 86 R HN 0.127 nan 8.270 nan 0.000 0.434 87 A N 0.686 123.554 122.820 0.080 0.000 1.908 87 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 87 A C 2.392 179.979 177.584 0.006 0.000 1.181 87 A CA 1.833 53.903 52.037 0.056 0.000 0.627 87 A CB -0.899 18.126 19.000 0.042 0.000 0.818 87 A HN 0.576 nan 8.150 nan 0.000 0.445 88 A N -0.330 122.471 122.820 -0.033 0.000 1.883 88 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 88 A C 2.178 179.743 177.584 -0.031 0.000 1.186 88 A CA 1.599 53.596 52.037 -0.066 0.000 0.624 88 A CB -0.656 18.250 19.000 -0.156 0.000 0.822 88 A HN 0.481 nan 8.150 nan 0.000 0.444 89 L N -0.739 120.484 121.223 -0.000 0.000 2.083 89 L HA -0.218 4.122 4.340 -0.000 0.000 0.209 89 L C 2.570 179.339 176.870 -0.168 0.000 1.083 89 L CA 1.674 56.505 54.840 -0.014 0.000 0.752 89 L CB -0.525 41.571 42.059 0.061 0.000 0.899 89 L HN 0.483 nan 8.230 nan 0.000 0.433 90 E N -0.434 119.677 120.200 -0.149 0.000 2.106 90 E HA -0.237 4.113 4.350 -0.000 0.000 0.192 90 E C 2.226 178.581 176.600 -0.408 0.000 0.984 90 E CA 0.995 57.147 56.400 -0.413 0.000 0.806 90 E CB -0.060 29.632 29.700 -0.012 0.000 0.750 90 E HN 0.573 nan 8.360 nan 0.000 0.458 91 Q N 0.712 120.409 119.800 -0.171 0.000 2.084 91 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 91 Q C 1.678 177.617 176.000 -0.103 0.000 0.978 91 Q CA 1.228 56.966 55.803 -0.108 0.000 0.844 91 Q CB -0.030 28.673 28.738 -0.058 0.000 0.898 91 Q HN 0.228 nan 8.270 nan 0.000 0.426 92 D N 0.267 120.629 120.400 -0.064 0.000 2.144 92 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 92 D C 1.887 178.278 176.300 0.152 0.000 0.984 92 D CA 1.038 55.106 54.000 0.114 0.000 0.834 92 D CB -0.028 40.906 40.800 0.224 0.000 0.955 92 D HN 0.192 nan 8.370 nan 0.000 0.465 93 M N 0.517 119.970 119.600 -0.246 0.000 2.117 93 M HA -0.045 4.435 4.480 -0.000 0.000 0.262 93 M C 2.305 178.417 176.300 -0.312 0.000 1.065 93 M CA 0.766 55.820 55.300 -0.409 0.000 1.114 93 M CB -1.118 30.653 32.600 -1.381 0.000 1.361 93 M HN -0.041 nan 8.290 nan 0.000 0.408 94 A N -0.493 122.055 122.820 -0.453 0.000 1.930 94 A HA -0.170 4.149 4.320 -0.000 0.000 0.217 94 A C 2.119 179.734 177.584 0.052 0.000 1.175 94 A CA 1.115 53.124 52.037 -0.046 0.000 0.627 94 A CB -0.945 18.077 19.000 0.035 0.000 0.815 94 A HN 0.406 nan 8.150 nan 0.000 0.443 95 F N -1.052 118.822 119.950 -0.128 0.000 2.075 95 F HA -0.140 4.387 4.527 -0.000 0.000 0.297 95 F C 1.979 177.634 175.800 -0.241 0.000 1.113 95 F CA 1.841 59.695 58.000 -0.244 0.000 1.218 95 F CB -0.403 38.344 39.000 -0.421 0.000 0.984 95 F HN 0.381 nan 8.300 nan 0.000 0.472 96 W N -2.019 119.368 121.300 0.145 0.000 2.494 96 W HA -0.070 4.590 4.660 -0.000 0.000 0.286 96 W C 1.601 178.022 176.519 -0.163 0.000 1.218 96 W CA 0.756 58.092 57.345 -0.015 0.000 1.313 96 W CB -0.387 29.125 29.460 0.088 0.000 1.105 96 W HN -0.015 nan 8.180 nan 0.000 0.561 97 Y N -0.333 120.102 120.300 0.226 0.000 2.481 97 Y HA 0.408 4.958 4.550 -0.000 0.000 0.247 97 Y C 1.285 177.280 175.900 0.158 0.000 1.151 97 Y CA 0.397 58.614 58.100 0.194 0.000 1.238 97 Y CB 0.345 38.947 38.460 0.236 0.000 1.179 97 Y HN -0.088 nan 8.280 nan 0.000 0.524 98 G N 1.049 109.982 108.800 0.223 0.000 2.685 98 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.387 98 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.387 98 G C -2.058 172.948 174.900 0.177 0.000 1.324 98 G CA -0.471 44.711 45.100 0.137 0.000 0.878 98 G HN -0.011 nan 8.290 nan 0.000 0.527 99 P HA -0.027 nan 4.420 nan 0.000 0.223 99 P C 0.610 177.746 177.300 -0.274 0.000 1.151 99 P CA 1.350 64.372 63.100 -0.130 0.000 0.787 99 P CB -0.056 31.447 31.700 -0.329 0.000 0.788 100 H N -0.703 118.411 119.070 0.074 0.000 2.577 100 H HA 0.071 4.627 4.556 -0.000 0.000 0.306 100 H C 1.572 176.872 175.328 -0.047 0.000 1.109 100 H CA -0.408 55.611 56.048 -0.048 0.000 1.063 100 H CB -0.740 29.006 29.762 -0.027 0.000 1.535 100 H HN 0.429 nan 8.280 nan 0.000 0.532 101 W N 1.464 122.785 121.300 0.036 0.000 2.350 101 W HA -0.208 4.452 4.660 -0.000 0.000 0.289 101 W C 0.618 177.055 176.519 -0.138 0.000 1.215 101 W CA 0.438 57.768 57.345 -0.025 0.000 1.236 101 W CB -0.599 28.834 29.460 -0.044 0.000 1.130 101 W HN 0.174 nan 8.180 nan 0.000 0.541 102 Q N 1.358 120.704 119.800 -0.757 0.000 2.135 102 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 102 Q C 2.090 177.945 176.000 -0.242 0.000 0.981 102 Q CA 2.655 58.050 55.803 -0.681 0.000 0.856 102 Q CB -0.623 27.596 28.738 -0.864 0.000 0.902 102 Q HN 0.435 nan 8.270 nan 0.000 0.425 103 E N -0.257 119.853 120.200 -0.151 0.000 2.371 103 E HA 0.070 4.420 4.350 -0.000 0.000 0.194 103 E C 1.448 178.048 176.600 -0.000 0.000 1.012 103 E CA 0.967 57.333 56.400 -0.057 0.000 0.860 103 E CB -0.104 29.569 29.700 -0.045 0.000 0.811 103 E HN 0.346 nan 8.360 nan 0.000 0.502 104 A N 2.184 125.019 122.820 0.025 0.000 2.044 104 A HA 0.187 4.507 4.320 -0.000 0.000 0.213 104 A C 1.598 179.169 177.584 -0.022 0.000 1.169 104 A CA -0.160 51.927 52.037 0.083 0.000 0.724 104 A CB -0.498 18.643 19.000 0.235 0.000 0.840 104 A HN 0.339 nan 8.150 nan 0.000 0.463 105 I N -0.329 120.125 120.570 -0.194 0.000 2.634 105 I HA 0.336 4.506 4.170 -0.000 0.000 0.284 105 I C -2.268 173.845 176.117 -0.007 0.000 1.124 105 I CA -1.764 59.304 61.300 -0.387 0.000 1.417 105 I CB 0.404 38.136 38.000 -0.445 0.000 1.396 105 I HN 0.015 nan 8.210 nan 0.000 0.571 106 P HA 0.118 nan 4.420 nan 0.000 0.276 106 P C -1.496 176.001 177.300 0.328 0.000 1.252 106 P CA -0.008 63.201 63.100 0.182 0.000 0.802 106 P CB 0.760 32.559 31.700 0.166 0.000 1.035 107 Y N 1.263 121.591 120.300 0.046 0.000 2.609 107 Y HA 0.237 4.787 4.550 -0.000 0.000 0.350 107 Y C -0.039 175.807 175.900 -0.090 0.000 1.050 107 Y CA -0.976 57.039 58.100 -0.141 0.000 1.290 107 Y CB 0.005 38.274 38.460 -0.319 0.000 1.094 107 Y HN 0.370 nan 8.280 nan 0.000 0.583 108 T N 2.577 117.089 114.554 -0.070 0.000 2.828 108 T HA 0.289 4.639 4.350 -0.000 0.000 0.290 108 T C -1.927 172.628 174.700 -0.243 0.000 1.019 108 T CA -1.560 60.471 62.100 -0.116 0.000 1.031 108 T CB 1.588 70.431 68.868 -0.041 0.000 1.001 108 T HN 0.289 nan 8.240 nan 0.000 0.531 109 P HA -0.053 nan 4.420 nan 0.000 0.215 109 P C 1.719 178.951 177.300 -0.113 0.000 1.157 109 P CA 1.677 64.676 63.100 -0.168 0.000 0.868 109 P CB -0.354 31.277 31.700 -0.115 0.000 0.788 110 A N -1.054 121.724 122.820 -0.070 0.000 1.972 110 A HA -0.182 4.138 4.320 -0.000 0.000 0.219 110 A C 2.178 179.776 177.584 0.022 0.000 1.169 110 A CA 2.365 54.396 52.037 -0.009 0.000 0.635 110 A CB -1.867 17.115 19.000 -0.031 0.000 0.810 110 A HN 0.181 nan 8.150 nan 0.000 0.446 111 T N 0.214 114.746 114.554 -0.037 0.000 2.737 111 T HA -0.170 4.180 4.350 -0.000 0.000 0.265 111 T C 2.016 176.686 174.700 -0.050 0.000 1.038 111 T CA 1.645 63.740 62.100 -0.008 0.000 1.144 111 T CB -0.327 68.565 68.868 0.040 0.000 0.866 111 T HN 0.663 nan 8.240 nan 0.000 0.434 112 Q N -0.002 119.619 119.800 -0.299 0.000 2.152 112 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 112 Q C 2.228 178.217 176.000 -0.018 0.000 0.985 112 Q CA 1.824 57.453 55.803 -0.289 0.000 0.863 112 Q CB -0.305 28.146 28.738 -0.478 0.000 0.904 112 Q HN 0.610 nan 8.270 nan 0.000 0.422 113 H N -0.310 118.711 119.070 -0.081 0.000 2.326 113 H HA -0.169 4.387 4.556 -0.000 0.000 0.301 113 H C 1.744 177.095 175.328 0.039 0.000 1.081 113 H CA 1.500 57.529 56.048 -0.031 0.000 1.334 113 H CB -0.306 29.426 29.762 -0.051 0.000 1.385 113 H HN 0.251 nan 8.280 nan 0.000 0.504 114 Y N 0.657 120.847 120.300 -0.184 0.000 2.097 114 Y HA -0.202 4.348 4.550 -0.000 0.000 0.282 114 Y C 2.646 178.408 175.900 -0.231 0.000 1.152 114 Y CA 1.502 59.459 58.100 -0.237 0.000 1.136 114 Y CB -0.849 37.503 38.460 -0.179 0.000 0.975 114 Y HN 0.125 nan 8.280 nan 0.000 0.498 115 V N 0.903 120.807 119.914 -0.017 0.000 2.380 115 V HA -0.346 3.774 4.120 -0.000 0.000 0.251 115 V C 2.523 178.546 176.094 -0.119 0.000 1.063 115 V CA 2.391 64.609 62.300 -0.137 0.000 1.055 115 V CB -0.684 31.157 31.823 0.029 0.000 0.657 115 V HN 0.354 nan 8.190 nan 0.000 0.455 116 K N 0.145 120.540 120.400 -0.009 0.000 2.025 116 K HA -0.243 4.077 4.320 -0.000 0.000 0.207 116 K C 2.362 178.946 176.600 -0.027 0.000 1.049 116 K CA 1.655 57.963 56.287 0.035 0.000 0.933 116 K CB -0.127 32.409 32.500 0.059 0.000 0.714 116 K HN 0.231 nan 8.250 nan 0.000 0.438 117 R N 1.261 121.697 120.500 -0.108 0.000 2.096 117 R HA -0.016 4.324 4.340 -0.000 0.000 0.235 117 R C 2.180 178.374 176.300 -0.177 0.000 1.127 117 R CA 1.301 57.329 56.100 -0.120 0.000 0.968 117 R CB -0.701 29.495 30.300 -0.172 0.000 0.861 117 R HN 0.289 nan 8.270 nan 0.000 0.440 118 L N -0.340 120.715 121.223 -0.281 0.000 2.042 118 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 118 L C 2.384 179.079 176.870 -0.291 0.000 1.076 118 L CA 1.491 56.077 54.840 -0.423 0.000 0.749 118 L CB -0.650 41.116 42.059 -0.487 0.000 0.893 118 L HN 0.360 nan 8.230 nan 0.000 0.432 119 H N -0.200 118.809 119.070 -0.100 0.000 2.387 119 H HA -0.132 4.424 4.556 -0.000 0.000 0.299 119 H C 2.169 177.470 175.328 -0.045 0.000 1.090 119 H CA 1.264 57.273 56.048 -0.066 0.000 1.332 119 H CB -0.056 29.680 29.762 -0.044 0.000 1.386 119 H HN 0.467 nan 8.280 nan 0.000 0.516 120 E N 0.185 120.432 120.200 0.079 0.000 2.031 120 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 120 E C 2.461 179.123 176.600 0.103 0.000 0.994 120 E CA 1.097 57.546 56.400 0.081 0.000 0.800 120 E CB 0.068 29.839 29.700 0.118 0.000 0.752 120 E HN 0.079 nan 8.360 nan 0.000 0.447 121 V N 0.675 120.652 119.914 0.105 0.000 2.255 121 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 121 V C 2.315 178.447 176.094 0.063 0.000 1.051 121 V CA 2.146 64.532 62.300 0.143 0.000 1.018 121 V CB -0.959 30.896 31.823 0.054 0.000 0.641 121 V HN 0.461 nan 8.190 nan 0.000 0.445 122 G N -0.582 108.219 108.800 0.002 0.000 2.422 122 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.218 122 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.218 122 G C 1.548 176.445 174.900 -0.005 0.000 1.146 122 G CA 0.928 46.023 45.100 -0.008 0.000 0.769 122 G HN 0.608 nan 8.290 nan 0.000 0.547 123 G N -0.816 107.982 108.800 -0.004 0.000 2.453 123 G HA2 0.134 4.094 3.960 -0.000 0.000 0.215 123 G HA3 0.134 4.094 3.960 -0.000 0.000 0.215 123 G C 1.530 176.379 174.900 -0.086 0.000 1.147 123 G CA 1.635 46.716 45.100 -0.032 0.000 0.802 123 G HN 0.394 nan 8.290 nan 0.000 0.535 124 T N -0.910 113.545 114.554 -0.164 0.000 2.980 124 T HA 0.180 4.530 4.350 -0.000 0.000 0.252 124 T C 0.448 174.869 174.700 -0.465 0.000 0.962 124 T CA -0.041 61.843 62.100 -0.361 0.000 0.932 124 T CB 0.279 68.797 68.868 -0.582 0.000 1.188 124 T HN 0.318 nan 8.240 nan 0.000 0.500 125 H N 1.355 120.442 119.070 0.028 0.000 2.471 125 H HA 0.254 4.810 4.556 -0.000 0.000 0.234 125 H C -2.112 173.248 175.328 0.054 0.000 1.388 125 H CA -1.652 54.420 56.048 0.041 0.000 1.198 125 H CB 0.672 30.463 29.762 0.047 0.000 1.714 125 H HN 0.233 nan 8.280 nan 0.000 0.536 126 P HA -0.167 nan 4.420 nan 0.000 0.222 126 P C 1.460 178.847 177.300 0.145 0.000 1.147 126 P CA 0.985 64.143 63.100 0.097 0.000 0.790 126 P CB 0.410 32.142 31.700 0.054 0.000 0.780 127 E N 0.922 121.207 120.200 0.141 0.000 2.401 127 E HA -0.129 4.221 4.350 -0.000 0.000 0.199 127 E C 1.589 178.285 176.600 0.160 0.000 1.023 127 E CA 0.852 57.337 56.400 0.142 0.000 0.859 127 E CB -1.012 28.754 29.700 0.110 0.000 0.780 127 E HN 0.360 nan 8.360 nan 0.000 0.523 128 L N 0.221 121.552 121.223 0.179 0.000 2.607 128 L HA 0.142 4.482 4.340 -0.000 0.000 0.228 128 L C 2.132 179.151 176.870 0.248 0.000 1.123 128 L CA -0.250 54.701 54.840 0.184 0.000 0.890 128 L CB -0.118 42.039 42.059 0.164 0.000 1.103 128 L HN 0.038 nan 8.230 nan 0.000 0.468 129 L N 0.049 121.424 121.223 0.253 0.000 2.191 129 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 129 L C 2.384 179.495 176.870 0.402 0.000 1.103 129 L CA 1.401 56.403 54.840 0.271 0.000 0.769 129 L CB -0.289 41.834 42.059 0.107 0.000 0.908 129 L HN 0.113 nan 8.230 nan 0.000 0.438 130 V N -0.330 119.843 119.914 0.432 0.000 2.469 130 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 130 V C 2.559 178.871 176.094 0.363 0.000 1.064 130 V CA 1.811 64.368 62.300 0.428 0.000 1.066 130 V CB -0.624 31.355 31.823 0.260 0.000 0.667 130 V HN 0.561 nan 8.190 nan 0.000 0.461 131 A N -0.998 121.973 122.820 0.253 0.000 1.908 131 A HA -0.274 4.046 4.320 -0.000 0.000 0.218 131 A C 2.130 179.806 177.584 0.153 0.000 1.181 131 A CA 2.087 54.225 52.037 0.167 0.000 0.627 131 A CB -0.924 18.095 19.000 0.032 0.000 0.818 131 A HN 0.787 nan 8.150 nan 0.000 0.445 132 H N -1.056 118.139 119.070 0.209 0.000 2.403 132 H HA 0.098 4.654 4.556 -0.000 0.000 0.298 132 H C 2.576 177.960 175.328 0.094 0.000 1.059 132 H CA 1.192 57.313 56.048 0.123 0.000 1.363 132 H CB -0.214 29.585 29.762 0.062 0.000 1.410 132 H HN 0.545 nan 8.280 nan 0.000 0.528 133 A N 0.967 124.002 122.820 0.358 0.000 1.898 133 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 133 A C 2.270 180.100 177.584 0.410 0.000 1.181 133 A CA 1.427 53.723 52.037 0.431 0.000 0.620 133 A CB -1.065 18.443 19.000 0.847 0.000 0.819 133 A HN 0.494 nan 8.150 nan 0.000 0.442 134 Y N 1.255 121.763 120.300 0.347 0.000 2.128 134 Y HA -0.230 4.320 4.550 -0.000 0.000 0.284 134 Y C 2.539 178.526 175.900 0.145 0.000 1.154 134 Y CA 2.548 60.821 58.100 0.288 0.000 1.149 134 Y CB -0.816 37.807 38.460 0.273 0.000 0.976 134 Y HN 0.274 nan 8.280 nan 0.000 0.505 135 T N 1.279 115.830 114.554 -0.004 0.000 2.788 135 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 135 T C 1.874 176.388 174.700 -0.309 0.000 1.044 135 T CA 1.373 63.323 62.100 -0.250 0.000 1.139 135 T CB -0.080 68.663 68.868 -0.207 0.000 0.867 135 T HN 0.208 nan 8.240 nan 0.000 0.454 136 R N 0.131 120.491 120.500 -0.232 0.000 2.046 136 R HA 0.119 4.459 4.340 -0.000 0.000 0.223 136 R C 2.296 178.529 176.300 -0.112 0.000 1.179 136 R CA 1.214 57.181 56.100 -0.221 0.000 0.952 136 R CB -1.216 28.788 30.300 -0.494 0.000 0.843 136 R HN 0.417 nan 8.270 nan 0.000 0.439 137 Y N 1.502 121.835 120.300 0.056 0.000 2.181 137 Y HA -0.087 4.463 4.550 -0.000 0.000 0.288 137 Y C 2.436 178.219 175.900 -0.195 0.000 1.146 137 Y CA 0.748 58.832 58.100 -0.026 0.000 1.164 137 Y CB -0.744 37.678 38.460 -0.064 0.000 0.982 137 Y HN -0.033 nan 8.280 nan 0.000 0.515 138 L N -1.013 120.142 121.223 -0.114 0.000 2.093 138 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 138 L C 2.505 179.299 176.870 -0.126 0.000 1.085 138 L CA 1.587 56.315 54.840 -0.188 0.000 0.755 138 L CB -1.284 40.616 42.059 -0.264 0.000 0.904 138 L HN 0.384 nan 8.230 nan 0.000 0.435 139 G N -0.398 108.340 108.800 -0.104 0.000 2.404 139 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.215 139 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.215 139 G C 1.125 176.051 174.900 0.044 0.000 1.174 139 G CA 0.545 45.648 45.100 0.005 0.000 0.780 139 G HN 0.301 nan 8.290 nan 0.000 0.537 140 D N 0.621 121.055 120.400 0.057 0.000 2.190 140 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 140 D C 2.328 178.620 176.300 -0.013 0.000 0.992 140 D CA 0.591 54.645 54.000 0.089 0.000 0.854 140 D CB -0.155 40.729 40.800 0.140 0.000 0.936 140 D HN 0.298 nan 8.370 nan 0.000 0.462 141 L N -0.015 121.103 121.223 -0.175 0.000 2.599 141 L HA 0.033 4.373 4.340 -0.000 0.000 0.230 141 L C 1.519 178.329 176.870 -0.099 0.000 1.141 141 L CA 0.068 54.745 54.840 -0.273 0.000 0.877 141 L CB 0.170 42.017 42.059 -0.354 0.000 1.009 141 L HN -0.088 nan 8.230 nan 0.000 0.447 142 S N -0.814 114.874 115.700 -0.020 0.000 3.152 142 S HA 0.191 4.661 4.470 -0.000 0.000 0.173 142 S C 1.700 176.337 174.600 0.062 0.000 0.751 142 S CA 0.287 58.497 58.200 0.018 0.000 0.933 142 S CB -0.508 62.706 63.200 0.023 0.000 0.877 142 S HN 0.270 nan 8.310 nan 0.000 0.766 143 G N 1.067 109.923 108.800 0.094 0.000 2.448 143 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.219 143 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.219 143 G C 1.332 176.306 174.900 0.124 0.000 1.127 143 G CA 1.023 46.187 45.100 0.107 0.000 0.766 143 G HN 0.583 nan 8.290 nan 0.000 0.552 144 G N 0.114 109.022 108.800 0.179 0.000 2.450 144 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.220 144 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.220 144 G C 1.805 176.909 174.900 0.340 0.000 1.130 144 G CA 0.969 46.266 45.100 0.328 0.000 0.760 144 G HN 0.381 nan 8.290 nan 0.000 0.557 145 Q N 0.096 120.019 119.800 0.205 0.000 2.172 145 Q HA 0.005 4.345 4.340 -0.000 0.000 0.200 145 Q C 2.935 178.984 176.000 0.082 0.000 0.964 145 Q CA 0.777 56.673 55.803 0.154 0.000 0.855 145 Q CB -0.547 28.250 28.738 0.098 0.000 0.918 145 Q HN 0.455 nan 8.270 nan 0.000 0.444 146 V N 1.085 121.038 119.914 0.065 0.000 2.323 146 V HA -0.206 3.914 4.120 -0.000 0.000 0.244 146 V C 2.426 178.525 176.094 0.009 0.000 1.041 146 V CA 1.201 63.520 62.300 0.032 0.000 1.025 146 V CB -0.670 31.171 31.823 0.031 0.000 0.656 146 V HN 0.225 nan 8.190 nan 0.000 0.451 147 L N 0.005 121.225 121.223 -0.005 0.000 2.042 147 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 147 L C 2.633 179.442 176.870 -0.103 0.000 1.076 147 L CA 1.918 56.711 54.840 -0.078 0.000 0.749 147 L CB -0.768 41.144 42.059 -0.245 0.000 0.893 147 L HN 0.319 nan 8.230 nan 0.000 0.432 148 K N 1.066 121.297 120.400 -0.282 0.000 2.059 148 K HA -0.305 4.015 4.320 -0.000 0.000 0.212 148 K C 2.448 178.931 176.600 -0.195 0.000 1.050 148 K CA 2.596 58.597 56.287 -0.475 0.000 0.927 148 K CB -0.113 32.252 32.500 -0.225 0.000 0.714 148 K HN 0.268 nan 8.250 nan 0.000 0.447 149 K N 1.120 121.471 120.400 -0.082 0.000 2.097 149 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 149 K C 2.042 178.616 176.600 -0.044 0.000 1.049 149 K CA 1.754 58.012 56.287 -0.049 0.000 0.933 149 K CB -0.807 31.682 32.500 -0.018 0.000 0.717 149 K HN 0.318 nan 8.250 nan 0.000 0.442 150 I N 0.526 121.092 120.570 -0.006 0.000 2.179 150 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 150 I C 3.053 179.141 176.117 -0.048 0.000 1.088 150 I CA 1.132 62.446 61.300 0.024 0.000 1.357 150 I CB -0.383 37.699 38.000 0.137 0.000 1.051 150 I HN 0.404 nan 8.210 nan 0.000 0.409 151 A N 0.058 122.840 122.820 -0.063 0.000 1.892 151 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 151 A C 2.328 179.741 177.584 -0.286 0.000 1.188 151 A CA 2.070 53.915 52.037 -0.320 0.000 0.631 151 A CB -0.798 17.940 19.000 -0.436 0.000 0.822 151 A HN 0.530 nan 8.150 nan 0.000 0.447 152 Q N -0.689 118.996 119.800 -0.191 0.000 2.119 152 Q HA -0.171 4.169 4.340 -0.000 0.000 0.201 152 Q C 2.184 178.124 176.000 -0.101 0.000 0.972 152 Q CA 1.723 57.447 55.803 -0.133 0.000 0.847 152 Q CB -0.100 28.577 28.738 -0.101 0.000 0.903 152 Q HN 0.719 nan 8.270 nan 0.000 0.433 153 K N -0.351 119.994 120.400 -0.093 0.000 2.031 153 K HA -0.081 4.239 4.320 -0.000 0.000 0.205 153 K C 1.985 178.533 176.600 -0.087 0.000 1.049 153 K CA 0.970 57.214 56.287 -0.073 0.000 0.939 153 K CB -0.154 32.312 32.500 -0.056 0.000 0.717 153 K HN 0.196 nan 8.250 nan 0.000 0.438 154 A N 1.034 123.781 122.820 -0.123 0.000 1.883 154 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 154 A C 1.940 179.448 177.584 -0.127 0.000 1.186 154 A CA 1.751 53.703 52.037 -0.140 0.000 0.624 154 A CB -0.320 18.552 19.000 -0.214 0.000 0.822 154 A HN 0.389 nan 8.150 nan 0.000 0.444 155 M N -1.840 117.676 119.600 -0.140 0.000 2.371 155 M HA 0.375 4.855 4.480 -0.000 0.000 0.246 155 M C 0.713 177.003 176.300 -0.016 0.000 1.103 155 M CA 0.590 55.844 55.300 -0.078 0.000 1.010 155 M CB 0.471 33.016 32.600 -0.092 0.000 1.457 155 M HN 0.646 nan 8.290 nan 0.000 0.486 156 A N 1.347 124.145 122.820 -0.038 0.000 2.800 156 A HA -0.170 4.150 4.320 -0.000 0.000 0.292 156 A C -0.302 177.279 177.584 -0.004 0.000 1.474 156 A CA 0.319 52.344 52.037 -0.020 0.000 0.744 156 A CB -2.425 16.569 19.000 -0.010 0.000 1.044 156 A HN 0.490 nan 8.150 nan 0.000 0.489 157 L N 1.325 122.536 121.223 -0.020 0.000 2.312 157 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 157 L C -1.286 175.558 176.870 -0.044 0.000 1.070 157 L CA -2.028 52.799 54.840 -0.021 0.000 0.805 157 L CB 1.050 43.092 42.059 -0.029 0.000 1.174 157 L HN 0.372 nan 8.230 nan 0.000 0.434 158 P HA 0.122 nan 4.420 nan 0.000 0.274 158 P C 0.140 177.408 177.300 -0.055 0.000 1.231 158 P CA -0.385 62.687 63.100 -0.047 0.000 0.790 158 P CB 1.245 32.922 31.700 -0.039 0.000 0.951 159 S N 1.053 116.729 115.700 -0.040 0.000 2.419 159 S HA -0.149 4.321 4.470 -0.000 0.000 0.235 159 S C 1.857 176.434 174.600 -0.039 0.000 1.019 159 S CA 1.900 60.079 58.200 -0.035 0.000 0.982 159 S CB -0.819 62.365 63.200 -0.026 0.000 0.789 159 S HN 0.743 nan 8.310 nan 0.000 0.490 160 S N 0.341 116.015 115.700 -0.044 0.000 2.469 160 S HA 0.156 4.626 4.470 -0.000 0.000 0.238 160 S C 1.650 176.209 174.600 -0.067 0.000 0.998 160 S CA 1.007 59.178 58.200 -0.048 0.000 0.957 160 S CB -0.419 62.755 63.200 -0.043 0.000 0.764 160 S HN 0.808 nan 8.310 nan 0.000 0.514 161 G N 0.185 108.932 108.800 -0.089 0.000 2.195 161 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.224 161 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.224 161 G C -0.291 174.495 174.900 -0.190 0.000 0.990 161 G CA -0.113 44.927 45.100 -0.100 0.000 0.639 161 G HN 0.553 nan 8.290 nan 0.000 0.514 162 E N 0.044 120.075 120.200 -0.282 0.000 2.529 162 E HA 0.399 4.749 4.350 -0.000 0.000 0.259 162 E C 1.430 177.395 176.600 -1.060 0.000 0.966 162 E CA 1.835 57.888 56.400 -0.578 0.000 0.937 162 E CB 0.267 29.673 29.700 -0.490 0.000 0.923 162 E HN 1.518 nan 8.360 nan 0.000 0.468 163 G N 2.624 110.673 108.800 -1.251 0.000 2.195 163 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.246 163 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.246 163 G C 0.485 175.482 174.900 0.163 0.000 0.984 163 G CA 0.203 44.664 45.100 -1.065 0.000 0.633 163 G HN 0.456 nan 8.290 nan 0.000 0.525 164 L N 0.124 121.398 121.223 0.085 0.000 3.366 164 L HA 0.524 4.864 4.340 -0.000 0.000 0.304 164 L C 2.298 179.338 176.870 0.283 0.000 1.292 164 L CA 0.402 55.474 54.840 0.387 0.000 1.012 164 L CB 0.358 42.568 42.059 0.251 0.000 1.414 164 L HN 0.244 nan 8.230 nan 0.000 0.603 165 A N 0.547 123.431 122.820 0.108 0.000 1.986 165 A HA -0.277 4.043 4.320 -0.000 0.000 0.220 165 A C 1.968 179.516 177.584 -0.060 0.000 1.171 165 A CA 1.642 53.676 52.037 -0.005 0.000 0.640 165 A CB -0.552 18.417 19.000 -0.053 0.000 0.811 165 A HN 0.507 nan 8.150 nan 0.000 0.451 166 F N -0.327 119.538 119.950 -0.141 0.000 2.154 166 F HA -0.198 4.329 4.527 -0.000 0.000 0.301 166 F C 1.373 176.852 175.800 -0.535 0.000 1.087 166 F CA 1.649 59.408 58.000 -0.401 0.000 1.274 166 F CB -0.306 38.387 39.000 -0.512 0.000 1.009 166 F HN 0.207 nan 8.300 nan 0.000 0.485 167 F N -0.261 119.567 119.950 -0.205 0.000 2.693 167 F HA 0.197 4.724 4.527 -0.000 0.000 0.303 167 F C 0.499 176.164 175.800 -0.225 0.000 1.097 167 F CA 0.098 57.979 58.000 -0.198 0.000 1.330 167 F CB -0.275 38.795 39.000 0.116 0.000 1.067 167 F HN -0.326 nan 8.300 nan 0.000 0.565 168 T N 0.380 114.772 114.554 -0.269 0.000 2.792 168 T HA 0.374 4.724 4.350 -0.000 0.000 0.280 168 T C -0.767 173.624 174.700 -0.514 0.000 0.990 168 T CA -0.258 61.724 62.100 -0.197 0.000 0.960 168 T CB 0.784 69.597 68.868 -0.091 0.000 0.939 168 T HN -0.184 nan 8.240 nan 0.000 0.439 169 F N 4.568 124.440 119.950 -0.130 0.000 2.310 169 F HA 0.311 4.838 4.527 -0.000 0.000 0.365 169 F C -1.340 174.376 175.800 -0.139 0.000 1.080 169 F CA -2.337 55.559 58.000 -0.174 0.000 1.187 169 F CB 1.305 40.167 39.000 -0.230 0.000 1.465 169 F HN 0.406 nan 8.300 nan 0.000 0.496 170 P HA -0.054 nan 4.420 nan 0.000 0.230 170 P C 0.712 177.996 177.300 -0.027 0.000 1.158 170 P CA 0.819 63.901 63.100 -0.031 0.000 0.769 170 P CB 0.351 32.021 31.700 -0.050 0.000 0.807 171 S N -0.655 115.022 115.700 -0.039 0.000 2.557 171 S HA 0.242 4.712 4.470 -0.000 0.000 0.223 171 S C 0.797 175.342 174.600 -0.092 0.000 0.969 171 S CA -0.180 57.987 58.200 -0.055 0.000 0.927 171 S CB -0.007 63.154 63.200 -0.064 0.000 0.806 171 S HN 0.119 nan 8.310 nan 0.000 0.489 172 I N 2.475 122.984 120.570 -0.102 0.000 2.359 172 I HA 0.217 4.387 4.170 -0.000 0.000 0.284 172 I C 0.228 176.310 176.117 -0.059 0.000 1.018 172 I CA -0.507 60.698 61.300 -0.158 0.000 1.173 172 I CB 1.482 39.280 38.000 -0.337 0.000 1.326 172 I HN -0.029 nan 8.210 nan 0.000 0.462 173 D N 3.766 124.151 120.400 -0.025 0.000 2.104 173 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 173 D C 0.738 177.035 176.300 -0.005 0.000 0.994 173 D CA 1.659 55.656 54.000 -0.005 0.000 0.830 173 D CB 0.126 40.931 40.800 0.008 0.000 0.959 173 D HN 0.417 nan 8.370 nan 0.000 0.452 174 N N -0.194 118.506 118.700 -0.001 0.000 2.664 174 N HA 0.130 4.870 4.740 -0.000 0.000 0.257 174 N C -2.260 173.251 175.510 0.002 0.000 1.108 174 N CA -1.693 51.359 53.050 0.004 0.000 0.822 174 N CB 2.031 40.528 38.487 0.016 0.000 1.199 174 N HN -0.312 nan 8.380 nan 0.000 0.529 175 P HA -0.137 nan 4.420 nan 0.000 0.218 175 P C 1.145 178.436 177.300 -0.015 0.000 1.154 175 P CA 1.671 64.725 63.100 -0.077 0.000 0.872 175 P CB 0.402 32.033 31.700 -0.115 0.000 0.790 176 T N -0.925 113.624 114.554 -0.008 0.000 2.708 176 T HA -0.149 4.201 4.350 -0.000 0.000 0.266 176 T C 1.735 176.438 174.700 0.005 0.000 1.037 176 T CA 1.417 63.516 62.100 -0.002 0.000 1.146 176 T CB -0.466 68.400 68.868 -0.002 0.000 0.865 176 T HN 0.195 nan 8.240 nan 0.000 0.435 177 K N -0.112 120.297 120.400 0.015 0.000 2.057 177 K HA -0.011 4.309 4.320 -0.000 0.000 0.206 177 K C 1.974 178.572 176.600 -0.002 0.000 1.050 177 K CA 1.072 57.365 56.287 0.009 0.000 0.935 177 K CB -0.293 32.219 32.500 0.020 0.000 0.715 177 K HN 0.246 nan 8.250 nan 0.000 0.439 178 F N 2.193 122.080 119.950 -0.106 0.000 2.095 178 F HA -0.239 4.288 4.527 -0.000 0.000 0.298 178 F C 1.888 177.607 175.800 -0.136 0.000 1.104 178 F CA 1.654 59.559 58.000 -0.158 0.000 1.232 178 F CB 0.009 38.867 39.000 -0.236 0.000 0.987 178 F HN -0.119 nan 8.300 nan 0.000 0.475 179 K N -0.233 120.168 120.400 0.002 0.000 2.089 179 K HA -0.296 4.024 4.320 -0.000 0.000 0.210 179 K C 2.060 178.628 176.600 -0.054 0.000 1.048 179 K CA 2.246 58.511 56.287 -0.035 0.000 0.926 179 K CB -0.372 32.125 32.500 -0.005 0.000 0.714 179 K HN 0.465 nan 8.250 nan 0.000 0.448 180 Q N 0.324 120.084 119.800 -0.066 0.000 2.119 180 Q HA -0.147 4.193 4.340 -0.000 0.000 0.201 180 Q C 2.110 178.049 176.000 -0.101 0.000 0.972 180 Q CA 1.003 56.774 55.803 -0.055 0.000 0.847 180 Q CB -0.099 28.615 28.738 -0.040 0.000 0.903 180 Q HN 0.192 nan 8.270 nan 0.000 0.433 181 L N -0.506 120.595 121.223 -0.204 0.000 2.017 181 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 181 L C 2.081 178.792 176.870 -0.266 0.000 1.073 181 L CA 1.825 56.511 54.840 -0.257 0.000 0.745 181 L CB -0.818 41.002 42.059 -0.398 0.000 0.894 181 L HN 0.196 nan 8.230 nan 0.000 0.432 182 Y N 0.410 120.366 120.300 -0.574 0.000 2.165 182 Y HA -0.262 4.288 4.550 -0.000 0.000 0.286 182 Y C 2.712 178.540 175.900 -0.120 0.000 1.155 182 Y CA 1.984 59.851 58.100 -0.389 0.000 1.164 182 Y CB -0.107 38.086 38.460 -0.445 0.000 0.978 182 Y HN 0.178 nan 8.280 nan 0.000 0.513 183 R N -0.295 120.251 120.500 0.077 0.000 2.083 183 R HA -0.199 4.141 4.340 -0.000 0.000 0.237 183 R C 2.527 178.810 176.300 -0.029 0.000 1.137 183 R CA 1.300 57.434 56.100 0.058 0.000 0.951 183 R CB -0.829 29.515 30.300 0.073 0.000 0.851 183 R HN 0.427 nan 8.270 nan 0.000 0.434 184 A N 1.333 124.123 122.820 -0.049 0.000 1.908 184 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 184 A C 2.094 179.634 177.584 -0.074 0.000 1.181 184 A CA 1.263 53.267 52.037 -0.054 0.000 0.627 184 A CB -0.320 18.650 19.000 -0.050 0.000 0.818 184 A HN 0.122 nan 8.150 nan 0.000 0.445 185 R N -0.936 119.500 120.500 -0.107 0.000 2.092 185 R HA 0.018 4.358 4.340 -0.000 0.000 0.231 185 R C 2.142 178.346 176.300 -0.160 0.000 1.119 185 R CA 1.356 57.383 56.100 -0.122 0.000 0.970 185 R CB -0.774 29.461 30.300 -0.109 0.000 0.864 185 R HN 0.638 nan 8.270 nan 0.000 0.440 186 M N 0.970 120.450 119.600 -0.201 0.000 2.149 186 M HA -0.159 4.321 4.480 -0.000 0.000 0.261 186 M C 1.038 177.283 176.300 -0.091 0.000 1.064 186 M CA 1.397 56.603 55.300 -0.157 0.000 1.102 186 M CB -0.295 32.247 32.600 -0.098 0.000 1.369 186 M HN 0.029 nan 8.290 nan 0.000 0.408 187 N N -0.209 118.448 118.700 -0.073 0.000 2.571 187 N HA -0.066 4.674 4.740 -0.000 0.000 0.189 187 N C 1.484 176.965 175.510 -0.050 0.000 1.154 187 N CA 1.502 54.520 53.050 -0.053 0.000 0.907 187 N CB -0.359 38.103 38.487 -0.042 0.000 0.977 187 N HN 0.503 nan 8.380 nan 0.000 0.449 188 T N -2.950 111.568 114.554 -0.060 0.000 3.023 188 T HA 0.250 4.600 4.350 -0.000 0.000 0.253 188 T C 0.793 175.463 174.700 -0.050 0.000 1.038 188 T CA -0.303 61.767 62.100 -0.050 0.000 0.962 188 T CB 0.054 68.890 68.868 -0.053 0.000 1.018 188 T HN -0.072 nan 8.240 nan 0.000 0.521 189 L N 2.123 123.311 121.223 -0.058 0.000 2.506 189 L HA 0.248 4.588 4.340 -0.000 0.000 0.281 189 L C 0.763 177.618 176.870 -0.025 0.000 1.228 189 L CA -0.369 54.445 54.840 -0.043 0.000 0.850 189 L CB 0.031 42.067 42.059 -0.039 0.000 1.110 189 L HN 0.165 nan 8.230 nan 0.000 0.496 190 E N 2.237 122.429 120.200 -0.013 0.000 2.585 190 E HA 0.077 4.427 4.350 -0.000 0.000 0.252 190 E C -0.624 175.976 176.600 0.001 0.000 0.981 190 E CA 0.517 56.915 56.400 -0.004 0.000 0.943 190 E CB 0.415 30.117 29.700 0.004 0.000 0.923 190 E HN 0.264 nan 8.360 nan 0.000 0.486 191 M N 3.546 123.145 119.600 -0.001 0.000 2.271 191 M HA 0.349 4.829 4.480 -0.000 0.000 0.285 191 M C -1.381 174.921 176.300 0.003 0.000 1.059 191 M CA -0.467 54.833 55.300 -0.001 0.000 0.940 191 M CB 1.874 34.466 32.600 -0.014 0.000 1.636 191 M HN 0.472 nan 8.290 nan 0.000 0.460 192 T N 2.282 116.844 114.554 0.012 0.000 2.916 192 T HA 0.705 5.055 4.350 -0.000 0.000 0.292 192 T C -2.456 172.260 174.700 0.027 0.000 1.055 192 T CA -1.721 60.390 62.100 0.018 0.000 1.009 192 T CB 1.363 70.246 68.868 0.025 0.000 1.118 192 T HN 0.419 nan 8.240 nan 0.000 0.497 193 P HA -0.190 nan 4.420 nan 0.000 0.217 193 P C 1.477 178.860 177.300 0.138 0.000 1.151 193 P CA 1.040 64.183 63.100 0.073 0.000 0.849 193 P CB 0.164 31.919 31.700 0.091 0.000 0.787 194 E N 0.027 120.285 120.200 0.097 0.000 2.028 194 E HA -0.125 4.225 4.350 -0.000 0.000 0.191 194 E C 1.885 178.539 176.600 0.090 0.000 0.988 194 E CA 1.412 57.865 56.400 0.089 0.000 0.799 194 E CB -0.628 29.101 29.700 0.049 0.000 0.755 194 E HN 0.018 nan 8.360 nan 0.000 0.447 195 V N 1.919 121.872 119.914 0.064 0.000 2.343 195 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 195 V C 2.754 178.879 176.094 0.052 0.000 1.051 195 V CA 2.090 64.424 62.300 0.057 0.000 1.036 195 V CB -0.600 31.250 31.823 0.045 0.000 0.654 195 V HN 0.264 nan 8.190 nan 0.000 0.451 196 K N -0.925 119.495 120.400 0.033 0.000 2.002 196 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 196 K C 2.341 178.939 176.600 -0.004 0.000 1.048 196 K CA 1.691 57.971 56.287 -0.012 0.000 0.930 196 K CB -0.287 32.177 32.500 -0.061 0.000 0.714 196 K HN 0.494 nan 8.250 nan 0.000 0.438 197 H N 0.515 119.577 119.070 -0.014 0.000 2.319 197 H HA -0.103 4.453 4.556 -0.000 0.000 0.297 197 H C 2.205 177.523 175.328 -0.016 0.000 1.097 197 H CA 1.814 57.852 56.048 -0.016 0.000 1.285 197 H CB 0.196 29.951 29.762 -0.012 0.000 1.368 197 H HN 0.248 nan 8.280 nan 0.000 0.495 198 R N -0.255 120.326 120.500 0.136 0.000 2.127 198 R HA -0.012 4.328 4.340 -0.000 0.000 0.217 198 R C 2.504 178.830 176.300 0.043 0.000 1.074 198 R CA 0.645 56.784 56.100 0.065 0.000 0.991 198 R CB -0.058 30.265 30.300 0.039 0.000 0.895 198 R HN 0.053 nan 8.270 nan 0.000 0.450 199 V N 1.511 121.450 119.914 0.042 0.000 2.287 199 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 199 V C 2.635 178.730 176.094 0.001 0.000 1.053 199 V CA 2.489 64.806 62.300 0.029 0.000 1.027 199 V CB -0.764 31.071 31.823 0.021 0.000 0.646 199 V HN 0.542 nan 8.190 nan 0.000 0.447 200 T N -2.226 112.319 114.554 -0.015 0.000 2.867 200 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 200 T C 1.731 176.429 174.700 -0.003 0.000 1.057 200 T CA 1.466 63.546 62.100 -0.033 0.000 1.136 200 T CB -0.266 68.569 68.868 -0.055 0.000 0.874 200 T HN 0.362 nan 8.240 nan 0.000 0.466 201 E N 1.466 121.676 120.200 0.017 0.000 2.106 201 E HA -0.066 4.284 4.350 -0.000 0.000 0.192 201 E C 2.156 178.758 176.600 0.003 0.000 0.984 201 E CA 1.129 57.539 56.400 0.016 0.000 0.806 201 E CB -0.358 29.357 29.700 0.025 0.000 0.750 201 E HN 0.649 nan 8.360 nan 0.000 0.458 202 E N -0.420 119.780 120.200 0.000 0.000 2.152 202 E HA -0.000 4.350 4.350 -0.000 0.000 0.192 202 E C 1.710 178.264 176.600 -0.077 0.000 0.983 202 E CA 1.092 57.479 56.400 -0.022 0.000 0.818 202 E CB -0.263 29.446 29.700 0.015 0.000 0.758 202 E HN 0.243 nan 8.360 nan 0.000 0.467 203 A N 0.825 123.639 122.820 -0.009 0.000 1.930 203 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 203 A C 1.956 179.654 177.584 0.191 0.000 1.175 203 A CA 1.447 53.540 52.037 0.093 0.000 0.627 203 A CB -0.319 18.790 19.000 0.182 0.000 0.815 203 A HN 0.168 nan 8.150 nan 0.000 0.443 204 K N -0.713 119.742 120.400 0.091 0.000 2.097 204 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 204 K C 1.998 178.639 176.600 0.068 0.000 1.049 204 K CA 1.695 58.026 56.287 0.073 0.000 0.933 204 K CB -0.428 32.076 32.500 0.007 0.000 0.717 204 K HN 0.443 nan 8.250 nan 0.000 0.442 205 T N 1.196 115.754 114.554 0.006 0.000 2.788 205 T HA -0.138 4.212 4.350 -0.000 0.000 0.268 205 T C 2.004 176.641 174.700 -0.106 0.000 1.044 205 T CA 1.372 63.450 62.100 -0.037 0.000 1.139 205 T CB -0.198 68.647 68.868 -0.037 0.000 0.867 205 T HN 0.333 nan 8.240 nan 0.000 0.454 206 A N 0.570 123.293 122.820 -0.162 0.000 1.930 206 A HA 0.044 4.364 4.320 -0.000 0.000 0.217 206 A C 1.964 179.385 177.584 -0.273 0.000 1.175 206 A CA 1.123 52.971 52.037 -0.315 0.000 0.627 206 A CB -0.917 17.804 19.000 -0.466 0.000 0.815 206 A HN 0.457 nan 8.150 nan 0.000 0.443 207 F N -0.792 119.057 119.950 -0.168 0.000 2.146 207 F HA -0.112 4.415 4.527 -0.000 0.000 0.298 207 F C 2.050 177.763 175.800 -0.145 0.000 1.096 207 F CA 1.437 59.371 58.000 -0.109 0.000 1.275 207 F CB -0.255 38.727 39.000 -0.029 0.000 1.008 207 F HN 0.260 nan 8.300 nan 0.000 0.480 208 L N 0.059 121.316 121.223 0.057 0.000 2.046 208 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 208 L C 2.045 178.823 176.870 -0.152 0.000 1.077 208 L CA 1.709 56.532 54.840 -0.028 0.000 0.747 208 L CB -0.824 41.227 42.059 -0.014 0.000 0.896 208 L HN 0.108 nan 8.230 nan 0.000 0.432 209 L N -0.441 120.601 121.223 -0.301 0.000 2.079 209 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 209 L C 2.413 178.981 176.870 -0.503 0.000 1.081 209 L CA 1.368 55.921 54.840 -0.479 0.000 0.752 209 L CB -0.867 40.626 42.059 -0.943 0.000 0.896 209 L HN 0.422 nan 8.230 nan 0.000 0.433 210 N N 0.343 118.730 118.700 -0.521 0.000 2.106 210 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 210 N C 1.984 177.029 175.510 -0.774 0.000 1.029 210 N CA 1.473 54.166 53.050 -0.596 0.000 0.848 210 N CB -0.126 38.105 38.487 -0.426 0.000 1.007 210 N HN 0.314 nan 8.380 nan 0.000 0.423 211 I N 1.840 122.227 120.570 -0.305 0.000 2.208 211 I HA -0.241 3.929 4.170 -0.000 0.000 0.245 211 I C 2.056 178.105 176.117 -0.113 0.000 1.097 211 I CA 1.284 62.539 61.300 -0.076 0.000 1.363 211 I CB -0.174 37.862 38.000 0.061 0.000 1.051 211 I HN 0.153 nan 8.210 nan 0.000 0.413 212 E N 0.283 120.396 120.200 -0.144 0.000 2.150 212 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 212 E C 2.081 178.607 176.600 -0.123 0.000 0.985 212 E CA 0.894 57.241 56.400 -0.087 0.000 0.814 212 E CB -0.121 29.550 29.700 -0.048 0.000 0.752 212 E HN 0.310 nan 8.360 nan 0.000 0.466 213 L N 0.491 121.562 121.223 -0.253 0.000 2.012 213 L HA -0.185 4.155 4.340 -0.000 0.000 0.210 213 L C 1.868 178.618 176.870 -0.199 0.000 1.073 213 L CA 1.722 56.409 54.840 -0.255 0.000 0.748 213 L CB -0.429 41.413 42.059 -0.361 0.000 0.891 213 L HN -0.004 nan 8.230 nan 0.000 0.431 214 F N 0.499 120.386 119.950 -0.104 0.000 2.134 214 F HA -0.154 4.373 4.527 -0.000 0.000 0.299 214 F C 2.498 178.264 175.800 -0.057 0.000 1.097 214 F CA 1.442 59.347 58.000 -0.158 0.000 1.264 214 F CB -1.230 37.770 39.000 0.000 0.000 1.001 214 F HN 0.228 nan 8.300 nan 0.000 0.479 215 E N -0.038 120.263 120.200 0.167 0.000 2.077 215 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 215 E C 2.173 178.815 176.600 0.071 0.000 0.989 215 E CA 1.284 57.756 56.400 0.121 0.000 0.800 215 E CB -0.331 29.419 29.700 0.083 0.000 0.746 215 E HN 0.507 nan 8.360 nan 0.000 0.452 216 E N 1.138 121.351 120.200 0.022 0.000 2.051 216 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 216 E C 2.165 178.771 176.600 0.010 0.000 0.991 216 E CA 0.901 57.303 56.400 0.004 0.000 0.799 216 E CB -0.033 29.651 29.700 -0.026 0.000 0.748 216 E HN 0.235 nan 8.360 nan 0.000 0.449 217 L N 0.517 121.723 121.223 -0.028 0.000 2.046 217 L HA -0.204 4.136 4.340 -0.000 0.000 0.208 217 L C 2.886 179.807 176.870 0.085 0.000 1.077 217 L CA 1.395 56.207 54.840 -0.046 0.000 0.747 217 L CB -0.600 41.282 42.059 -0.295 0.000 0.896 217 L HN 0.247 nan 8.230 nan 0.000 0.432 218 Q N 0.584 120.482 119.800 0.163 0.000 2.135 218 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 218 Q C 2.125 178.218 176.000 0.155 0.000 0.981 218 Q CA 2.136 58.100 55.803 0.268 0.000 0.856 218 Q CB -0.172 28.740 28.738 0.290 0.000 0.902 218 Q HN 0.441 nan 8.270 nan 0.000 0.425 219 A N -0.208 122.674 122.820 0.104 0.000 1.930 219 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 219 A C 2.069 179.693 177.584 0.065 0.000 1.176 219 A CA 0.908 52.989 52.037 0.072 0.000 0.632 219 A CB -0.538 18.492 19.000 0.050 0.000 0.819 219 A HN 0.442 nan 8.150 nan 0.000 0.445 220 L N -0.514 120.749 121.223 0.066 0.000 2.046 220 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 220 L C 2.453 179.367 176.870 0.074 0.000 1.077 220 L CA 1.142 56.019 54.840 0.061 0.000 0.747 220 L CB -0.469 41.624 42.059 0.056 0.000 0.896 220 L HN 0.388 nan 8.230 nan 0.000 0.432 221 L N -0.910 120.375 121.223 0.102 0.000 2.156 221 L HA -0.048 4.292 4.340 -0.000 0.000 0.208 221 L C 1.508 178.424 176.870 0.077 0.000 1.095 221 L CA 0.642 55.544 54.840 0.104 0.000 0.770 221 L CB -0.724 41.427 42.059 0.154 0.000 0.914 221 L HN 0.418 nan 8.230 nan 0.000 0.439 222 T N 0.000 114.599 114.554 0.075 0.000 3.816 222 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 222 T CA 0.000 62.134 62.100 0.057 0.000 1.349 222 T CB 0.000 68.903 68.868 0.059 0.000 0.612 222 T HN 0.000 nan 8.240 nan 0.000 0.658