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 1a41_1_A DATA FIRST_RESID 81 DATA SEQUENCE NAKRDRIFVR VYNVMKRINC FINKNIKKSS TDSNYQLAVF MLMETMFFXX DATA SEQUENCE XXXXXXXKEN ETVGLLTLKN KHIEISPDEI VIKFVGKDKV SHEFVVHKSN DATA SEQUENCE RLYKPLLKLT DDSSPEEFLF NKLSERKVYE CIKQFGIRIK DLRTYGVNYT DATA SEQUENCE FLYNFWTNVK SISPLPSPKK LIALTIKQTA EVVGHTPSIS KRAYMATTIL DATA SEQUENCE EMVKDKNFLD VVSKTTFDEF LSIVVDHVKS 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 81 N HA 0.000 nan 4.740 nan 0.000 0.220 81 N C 0.000 175.518 175.510 0.013 0.000 1.280 81 N CA 0.000 53.079 53.050 0.048 0.000 0.885 81 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 82 A N 6.633 129.448 122.820 -0.007 0.000 1.849 82 A HA -0.256 nan 4.320 nan 0.000 0.217 82 A C 1.355 178.921 177.584 -0.029 0.000 1.202 82 A CA 2.838 54.868 52.037 -0.013 0.000 0.629 82 A CB -0.250 18.741 19.000 -0.015 0.000 0.834 82 A HN 0.653 8.800 8.150 -0.006 0.000 0.447 83 K N -2.405 117.963 120.400 -0.052 0.000 1.977 83 K HA -0.329 nan 4.320 nan 0.000 0.218 83 K C 2.548 179.083 176.600 -0.109 0.000 1.051 83 K CA 3.508 59.754 56.287 -0.068 0.000 0.953 83 K CB -0.259 32.197 32.500 -0.073 0.000 0.727 83 K HN -0.003 8.218 8.250 -0.048 0.000 0.445 84 R N -2.209 118.149 120.500 -0.237 0.000 2.170 84 R HA -0.367 nan 4.340 nan 0.000 0.242 84 R C 2.704 178.841 176.300 -0.271 0.000 1.145 84 R CA 3.018 58.853 56.100 -0.441 0.000 0.984 84 R CB -0.330 29.330 30.300 -1.067 0.000 0.869 84 R HN -0.598 7.797 8.270 -0.243 -0.271 0.455 85 D N -0.146 120.207 120.400 -0.079 0.000 2.097 85 D HA -0.152 nan 4.640 nan 0.000 0.197 85 D C 2.477 178.865 176.300 0.146 0.000 0.984 85 D CA 2.941 57.031 54.000 0.151 0.000 0.826 85 D CB -0.511 40.358 40.800 0.115 0.000 0.973 85 D HN -0.360 7.925 8.370 -0.101 0.025 0.460 86 R N -0.100 120.435 120.500 0.058 0.000 2.082 86 R HA -0.263 nan 4.340 nan 0.000 0.234 86 R C 2.690 179.024 176.300 0.056 0.000 1.136 86 R CA 2.789 58.916 56.100 0.044 0.000 0.935 86 R CB -0.456 29.851 30.300 0.011 0.000 0.842 86 R HN -0.440 7.842 8.270 0.018 0.000 0.430 87 I N -1.319 119.280 120.570 0.048 0.000 2.127 87 I HA -0.498 nan 4.170 nan 0.000 0.241 87 I C 1.736 177.928 176.117 0.124 0.000 1.075 87 I CA 3.076 64.412 61.300 0.060 0.000 1.334 87 I CB -1.122 36.905 38.000 0.045 0.000 1.040 87 I HN -0.168 8.052 8.210 0.017 0.000 0.405 88 F N 1.193 121.190 119.950 0.079 0.000 2.063 88 F HA -0.488 nan 4.527 nan 0.000 0.298 88 F C 1.645 177.542 175.800 0.161 0.000 1.109 88 F CA 4.445 62.569 58.000 0.207 0.000 1.212 88 F CB -0.397 38.749 39.000 0.243 0.000 0.973 88 F HN -0.406 8.080 8.300 0.309 0.000 0.480 89 V N -1.185 118.760 119.914 0.050 0.000 2.427 89 V HA -0.517 nan 4.120 nan 0.000 0.248 89 V C 1.900 177.960 176.094 -0.057 0.000 1.051 89 V CA 3.987 66.258 62.300 -0.047 0.000 1.048 89 V CB -1.127 30.734 31.823 0.064 0.000 0.666 89 V HN -0.222 8.118 8.190 0.251 0.000 0.456 90 R N -0.219 120.257 120.500 -0.040 0.000 2.080 90 R HA -0.372 nan 4.340 nan 0.000 0.236 90 R C 1.889 178.102 176.300 -0.145 0.000 1.137 90 R CA 3.732 59.796 56.100 -0.060 0.000 0.943 90 R CB 0.005 30.284 30.300 -0.035 0.000 0.846 90 R HN 0.027 8.109 8.270 0.001 0.189 0.431 91 V N -0.418 119.349 119.914 -0.245 0.000 2.343 91 V HA -0.366 nan 4.120 nan 0.000 0.247 91 V C 1.852 177.575 176.094 -0.618 0.000 1.051 91 V CA 4.256 66.265 62.300 -0.484 0.000 1.036 91 V CB -1.319 30.084 31.823 -0.700 0.000 0.654 91 V HN 0.243 8.321 8.190 -0.187 0.000 0.451 92 Y N -0.227 119.650 120.300 -0.705 0.000 2.193 92 Y HA -0.595 nan 4.550 nan 0.000 0.285 92 Y C 1.832 177.581 175.900 -0.251 0.000 1.166 92 Y CA 4.133 61.963 58.100 -0.450 0.000 1.181 92 Y CB -0.182 38.050 38.460 -0.380 0.000 0.976 92 Y HN 0.279 8.286 8.280 -0.455 0.000 0.520 93 N N -0.661 117.923 118.700 -0.193 0.000 2.220 93 N HA -0.248 nan 4.740 nan 0.000 0.182 93 N C 2.043 177.436 175.510 -0.196 0.000 1.023 93 N CA 3.151 56.090 53.050 -0.185 0.000 0.856 93 N CB 0.512 38.963 38.487 -0.060 0.000 0.997 93 N HN -0.721 7.472 8.380 -0.118 0.115 0.429 94 V N 1.722 121.527 119.914 -0.182 0.000 2.380 94 V HA -0.471 nan 4.120 nan 0.000 0.251 94 V C 1.855 177.789 176.094 -0.267 0.000 1.063 94 V CA 4.177 66.376 62.300 -0.169 0.000 1.055 94 V CB -0.752 30.981 31.823 -0.149 0.000 0.657 94 V HN 0.494 8.469 8.190 -0.178 0.108 0.455 95 M N -1.789 117.627 119.600 -0.307 0.000 2.159 95 M HA -0.352 nan 4.480 nan 0.000 0.263 95 M C 1.397 177.546 176.300 -0.253 0.000 1.063 95 M CA 2.664 57.789 55.300 -0.292 0.000 1.110 95 M CB -0.614 31.837 32.600 -0.248 0.000 1.374 95 M HN 0.405 8.478 8.290 -0.336 0.015 0.411 96 K N -2.183 118.066 120.400 -0.253 0.000 2.147 96 K HA -0.389 nan 4.320 nan 0.000 0.205 96 K C 2.440 178.969 176.600 -0.119 0.000 1.049 96 K CA 3.402 59.576 56.287 -0.189 0.000 0.936 96 K CB -0.558 31.820 32.500 -0.203 0.000 0.722 96 K HN -0.409 7.548 8.250 -0.299 0.114 0.446 97 R N -1.867 118.561 120.500 -0.119 0.000 2.073 97 R HA -0.157 nan 4.340 nan 0.000 0.229 97 R C 2.484 178.753 176.300 -0.053 0.000 1.120 97 R CA 2.035 58.121 56.100 -0.022 0.000 0.967 97 R CB -0.720 29.619 30.300 0.065 0.000 0.862 97 R HN -0.766 7.270 8.270 -0.158 0.139 0.436 98 I N -1.427 118.924 120.570 -0.366 0.000 2.546 98 I HA -0.346 nan 4.170 nan 0.000 0.255 98 I C 1.215 177.277 176.117 -0.092 0.000 1.163 98 I CA 3.473 64.483 61.300 -0.483 0.000 1.457 98 I CB -0.314 37.197 38.000 -0.816 0.000 1.092 98 I HN 0.130 8.017 8.210 -0.410 0.077 0.434 99 N N 0.466 119.106 118.700 -0.100 0.000 2.270 99 N HA -0.260 nan 4.740 nan 0.000 0.181 99 N C 1.770 177.283 175.510 0.005 0.000 1.016 99 N CA 3.776 56.795 53.050 -0.052 0.000 0.870 99 N CB 0.310 38.751 38.487 -0.077 0.000 0.979 99 N HN -0.331 7.842 8.380 -0.146 0.120 0.431 100 C N 0.776 120.100 119.300 0.041 0.000 2.453 100 C HA -0.211 nan 4.460 nan 0.000 0.277 100 C C 1.528 176.583 174.990 0.107 0.000 1.262 100 C CA 3.299 62.356 59.018 0.064 0.000 1.718 100 C CB -1.729 26.059 27.740 0.080 0.000 2.031 100 C HN -0.544 7.702 8.230 0.026 0.000 0.480 101 F N 2.032 122.013 119.950 0.053 0.000 2.065 101 F HA -0.486 nan 4.527 nan 0.000 0.298 101 F C 1.268 177.096 175.800 0.046 0.000 1.112 101 F CA 3.230 61.288 58.000 0.097 0.000 1.212 101 F CB -0.038 39.106 39.000 0.239 0.000 0.975 101 F HN -0.613 7.891 8.300 0.340 0.000 0.476 102 I N -1.647 118.915 120.570 -0.013 0.000 2.091 102 I HA -0.768 nan 4.170 nan 0.000 0.239 102 I C 1.501 177.518 176.117 -0.167 0.000 1.061 102 I CA 4.534 65.748 61.300 -0.143 0.000 1.317 102 I CB -0.391 37.578 38.000 -0.051 0.000 1.031 102 I HN 0.063 8.389 8.210 0.194 0.000 0.401 103 N N -2.400 116.249 118.700 -0.085 0.000 2.635 103 N HA -0.269 nan 4.740 nan 0.000 0.191 103 N C 0.590 176.060 175.510 -0.067 0.000 1.155 103 N CA 2.205 55.219 53.050 -0.060 0.000 0.927 103 N CB -0.263 38.209 38.487 -0.026 0.000 0.976 103 N HN -0.327 8.025 8.380 -0.047 0.000 0.448 104 K N 0.582 120.909 120.400 -0.121 0.000 2.102 104 K HA -0.085 nan 4.320 nan 0.000 0.208 104 K C 1.816 178.335 176.600 -0.135 0.000 1.027 104 K CA 2.960 59.179 56.287 -0.113 0.000 0.958 104 K CB 0.700 33.123 32.500 -0.129 0.000 0.819 104 K HN -0.106 7.824 8.250 -0.173 0.215 0.453 105 N N 0.132 118.659 118.700 -0.288 0.000 2.272 105 N HA -0.248 nan 4.740 nan 0.000 0.185 105 N C 2.921 178.411 175.510 -0.035 0.000 1.014 105 N CA 2.827 55.742 53.050 -0.226 0.000 0.870 105 N CB -0.201 37.991 38.487 -0.492 0.000 0.975 105 N HN -0.241 7.853 8.380 -0.477 0.000 0.433 106 I N -4.599 115.912 120.570 -0.100 0.000 3.001 106 I HA -0.193 nan 4.170 nan 0.000 0.268 106 I C 0.053 176.352 176.117 0.304 0.000 1.267 106 I CA 2.456 63.754 61.300 -0.004 0.000 1.472 106 I CB -1.029 36.905 38.000 -0.110 0.000 1.089 106 I HN 0.168 8.252 8.210 -0.166 0.027 0.468 107 K N -1.627 118.863 120.400 0.150 0.000 2.365 107 K HA -0.061 nan 4.320 nan 0.000 0.197 107 K C 0.143 176.794 176.600 0.086 0.000 1.042 107 K CA 0.791 57.139 56.287 0.101 0.000 0.987 107 K CB -0.518 32.006 32.500 0.039 0.000 0.779 107 K HN -0.257 7.983 8.250 0.065 0.048 0.484 108 K N 1.734 122.222 120.400 0.146 0.000 2.408 108 K HA -0.036 nan 4.320 nan 0.000 0.231 108 K C -0.916 175.622 176.600 -0.104 0.000 1.261 108 K CA -1.516 54.810 56.287 0.065 0.000 1.193 108 K CB -2.231 30.328 32.500 0.098 0.000 1.431 108 K HN -0.484 7.700 8.250 0.221 0.198 0.243 109 S N 1.365 116.947 115.700 -0.196 0.000 4.054 109 S HA -0.511 nan 4.470 nan 0.000 0.618 109 S C -0.838 173.293 174.600 -0.783 0.000 2.026 109 S CA 2.741 60.744 58.200 -0.328 0.000 4.205 109 S CB -1.238 61.843 63.200 -0.198 0.000 0.233 109 S HN 0.182 8.373 8.310 -0.112 0.053 0.612 110 S N -0.353 114.966 115.700 -0.636 0.000 4.238 110 S HA 0.067 nan 4.470 nan 0.000 0.167 110 S C -0.359 174.078 174.600 -0.272 0.000 0.921 110 S CA 0.390 58.165 58.200 -0.708 0.000 1.128 110 S CB 0.940 63.932 63.200 -0.346 0.000 1.636 110 S HN 0.046 8.137 8.310 -0.365 0.000 0.753 111 T N -2.605 111.870 114.554 -0.132 0.000 2.931 111 T HA -0.302 nan 4.350 nan 0.000 0.267 111 T C 0.717 175.434 174.700 0.029 0.000 1.133 111 T CA 1.530 63.613 62.100 -0.028 0.000 1.115 111 T CB -0.977 67.871 68.868 -0.033 0.000 0.808 111 T HN -0.308 7.841 8.240 -0.150 0.000 0.561 112 D N 1.834 122.255 120.400 0.035 0.000 2.450 112 D HA -0.060 nan 4.640 nan 0.000 0.247 112 D C 1.055 177.452 176.300 0.163 0.000 1.162 112 D CA 1.363 55.422 54.000 0.097 0.000 0.879 112 D CB 0.771 41.641 40.800 0.117 0.000 1.163 112 D HN -0.765 7.491 8.370 -0.040 0.091 0.472 113 S N 5.827 121.601 115.700 0.124 0.000 2.442 113 S HA -0.260 nan 4.470 nan 0.000 0.236 113 S C 1.149 175.846 174.600 0.161 0.000 1.007 113 S CA 3.491 61.770 58.200 0.132 0.000 0.965 113 S CB 0.083 63.336 63.200 0.089 0.000 0.773 113 S HN 0.645 9.010 8.310 0.091 0.000 0.504 114 N N 0.333 119.130 118.700 0.162 0.000 2.333 114 N HA -0.077 nan 4.740 nan 0.000 0.178 114 N C 1.165 176.754 175.510 0.131 0.000 1.018 114 N CA 2.562 55.722 53.050 0.183 0.000 0.882 114 N CB -0.126 38.456 38.487 0.158 0.000 0.984 114 N HN -0.736 7.842 8.380 0.141 -0.114 0.434 115 Y N 0.905 121.221 120.300 0.026 0.000 2.293 115 Y HA -0.326 nan 4.550 nan 0.000 0.291 115 Y C 1.359 177.306 175.900 0.078 0.000 1.137 115 Y CA 3.221 61.322 58.100 0.001 0.000 1.202 115 Y CB -0.154 38.303 38.460 -0.006 0.000 0.990 115 Y HN -0.123 8.206 8.280 0.261 0.107 0.537 116 Q N -1.827 118.117 119.800 0.240 0.000 2.297 116 Q HA -0.278 nan 4.340 nan 0.000 0.204 116 Q C 2.513 178.689 176.000 0.292 0.000 0.962 116 Q CA 2.715 58.689 55.803 0.285 0.000 0.879 116 Q CB -0.175 28.756 28.738 0.322 0.000 0.947 116 Q HN 0.202 8.454 8.270 0.300 0.199 0.462 117 L N -0.134 121.220 121.223 0.217 0.000 2.034 117 L HA -0.277 nan 4.340 nan 0.000 0.203 117 L C 1.381 178.427 176.870 0.294 0.000 1.074 117 L CA 2.668 57.671 54.840 0.273 0.000 0.748 117 L CB -0.307 41.994 42.059 0.404 0.000 0.905 117 L HN -0.647 7.510 8.230 0.193 0.189 0.439 118 A N -0.901 122.020 122.820 0.168 0.000 1.958 118 A HA -0.354 nan 4.320 nan 0.000 0.221 118 A C 2.455 180.011 177.584 -0.047 0.000 1.178 118 A CA 3.439 55.470 52.037 -0.009 0.000 0.642 118 A CB -0.912 17.885 19.000 -0.338 0.000 0.816 118 A HN 0.034 8.240 8.150 0.093 0.000 0.453 119 V N -1.656 118.216 119.914 -0.070 0.000 2.488 119 V HA -0.302 nan 4.120 nan 0.000 0.246 119 V C 1.471 177.663 176.094 0.163 0.000 1.046 119 V CA 4.050 66.343 62.300 -0.011 0.000 1.053 119 V CB -0.628 31.167 31.823 -0.046 0.000 0.679 119 V HN -0.388 7.723 8.190 -0.105 0.016 0.458 120 F N 1.323 121.330 119.950 0.095 0.000 2.234 120 F HA -0.286 nan 4.527 nan 0.000 0.296 120 F C 1.263 176.986 175.800 -0.128 0.000 1.089 120 F CA 3.781 61.699 58.000 -0.137 0.000 1.343 120 F CB 0.504 39.227 39.000 -0.460 0.000 1.040 120 F HN -0.644 7.804 8.300 0.393 0.088 0.498 121 M N 0.033 119.705 119.600 0.121 0.000 2.086 121 M HA -0.357 nan 4.480 nan 0.000 0.261 121 M C 1.593 177.812 176.300 -0.135 0.000 1.067 121 M CA 2.165 57.486 55.300 0.034 0.000 1.116 121 M CB -0.913 31.785 32.600 0.163 0.000 1.348 121 M HN 0.707 9.015 8.290 0.209 0.107 0.407 122 L N -0.637 120.514 121.223 -0.119 0.000 1.989 122 L HA -0.401 nan 4.340 nan 0.000 0.211 122 L C 1.907 178.603 176.870 -0.291 0.000 1.071 122 L CA 3.491 58.217 54.840 -0.190 0.000 0.749 122 L CB -0.294 41.685 42.059 -0.133 0.000 0.890 122 L HN -0.293 7.798 8.230 -0.049 0.110 0.431 123 M N -3.662 115.766 119.600 -0.287 0.000 2.108 123 M HA -0.468 nan 4.480 nan 0.000 0.261 123 M C 1.466 177.460 176.300 -0.510 0.000 1.066 123 M CA 3.359 58.430 55.300 -0.381 0.000 1.107 123 M CB -0.259 32.105 32.600 -0.395 0.000 1.356 123 M HN -0.233 7.770 8.290 -0.207 0.162 0.406 124 E N -3.612 116.259 120.200 -0.547 0.000 1.998 124 E HA -0.133 nan 4.350 nan 0.000 0.195 124 E C 2.552 178.891 176.600 -0.435 0.000 0.994 124 E CA 1.646 57.784 56.400 -0.437 0.000 0.835 124 E CB 0.267 29.788 29.700 -0.298 0.000 0.786 124 E HN 0.003 7.850 8.360 -0.539 0.190 0.467 125 T N -4.758 109.521 114.554 -0.459 0.000 2.882 125 T HA -0.235 nan 4.350 nan 0.000 0.268 125 T C 1.585 175.425 174.700 -1.434 0.000 1.104 125 T CA 2.090 63.727 62.100 -0.772 0.000 1.118 125 T CB -0.172 68.411 68.868 -0.476 0.000 0.831 125 T HN -0.350 7.680 8.240 -0.349 0.000 0.529 126 M N 4.170 123.158 119.600 -1.019 0.000 3.652 126 M HA 0.118 nan 4.480 nan 0.000 0.208 126 M C -1.275 174.404 176.300 -1.034 0.000 1.307 126 M CA -3.064 51.500 55.300 -1.227 0.000 1.524 126 M CB -1.742 30.314 32.600 -0.908 0.000 1.067 126 M HN -0.535 7.262 8.290 -0.727 0.056 0.590 127 F N 0.620 120.298 119.950 -0.453 0.000 2.652 127 F HA 0.227 nan 4.527 nan 0.000 0.352 127 F C -1.044 174.868 175.800 0.186 0.000 1.259 127 F CA -2.119 55.788 58.000 -0.155 0.000 1.249 127 F CB -1.993 36.981 39.000 -0.044 0.000 1.628 127 F HN -0.335 6.716 8.300 -1.906 0.105 0.654 139 E N 0.575 120.787 120.200 0.021 0.000 2.201 139 E HA -0.120 nan 4.350 nan 0.000 0.193 139 E C 1.459 178.067 176.600 0.013 0.000 0.957 139 E CA 0.240 56.648 56.400 0.014 0.000 0.858 139 E CB -0.098 29.607 29.700 0.009 0.000 0.816 139 E HN 0.371 8.742 8.360 0.019 0.000 0.475 140 N N 0.543 119.256 118.700 0.023 0.000 2.036 140 N HA -0.286 nan 4.740 nan 0.000 0.195 140 N C 1.863 177.404 175.510 0.052 0.000 1.037 140 N CA 2.375 55.447 53.050 0.036 0.000 0.855 140 N CB -0.393 38.120 38.487 0.044 0.000 1.033 140 N HN 0.307 8.700 8.380 0.022 0.000 0.423 141 E N -1.598 118.642 120.200 0.066 0.000 2.427 141 E HA -0.107 nan 4.350 nan 0.000 0.196 141 E C 1.533 178.098 176.600 -0.060 0.000 1.028 141 E CA 2.060 58.508 56.400 0.079 0.000 0.864 141 E CB -0.962 28.835 29.700 0.162 0.000 0.813 141 E HN 0.656 9.053 8.360 0.061 0.000 0.514 142 T N 0.389 114.927 114.554 -0.026 0.000 2.777 142 T HA -0.206 nan 4.350 nan 0.000 0.266 142 T C 1.634 176.291 174.700 -0.071 0.000 1.040 142 T CA 2.806 64.894 62.100 -0.020 0.000 1.141 142 T CB -0.555 68.318 68.868 0.009 0.000 0.868 142 T HN -0.708 7.363 8.240 0.001 0.169 0.444 143 V N 0.172 120.048 119.914 -0.063 0.000 2.233 143 V HA -0.408 nan 4.120 nan 0.000 0.247 143 V C 2.396 178.419 176.094 -0.119 0.000 1.050 143 V CA 3.861 66.110 62.300 -0.084 0.000 1.010 143 V CB -0.860 30.941 31.823 -0.036 0.000 0.637 143 V HN -0.614 7.556 8.190 -0.033 0.000 0.444 144 G N -1.930 106.828 108.800 -0.071 0.000 2.475 144 G HA2 -0.346 nan 3.960 nan 0.000 0.220 144 G HA3 -0.346 nan 3.960 nan 0.000 0.220 144 G C 0.930 175.694 174.900 -0.227 0.000 1.125 144 G CA 1.848 46.918 45.100 -0.050 0.000 0.755 144 G HN -0.588 7.690 8.290 -0.019 0.000 0.565 145 L N -0.621 120.385 121.223 -0.361 0.000 2.072 145 L HA -0.187 nan 4.340 nan 0.000 0.205 145 L C 2.093 178.953 176.870 -0.015 0.000 1.079 145 L CA 2.013 56.706 54.840 -0.244 0.000 0.752 145 L CB 0.126 42.079 42.059 -0.177 0.000 0.906 145 L HN -0.792 7.216 8.230 -0.328 0.024 0.436 146 L N -3.601 117.537 121.223 -0.142 0.000 2.395 146 L HA -0.185 nan 4.340 nan 0.000 0.218 146 L C 1.176 177.669 176.870 -0.628 0.000 1.130 146 L CA 1.643 56.344 54.840 -0.230 0.000 0.826 146 L CB 0.030 41.911 42.059 -0.297 0.000 0.941 146 L HN -0.729 7.399 8.230 -0.171 0.000 0.451 147 T N 0.186 114.410 114.554 -0.551 0.000 3.284 147 T HA 0.100 nan 4.350 nan 0.000 0.249 147 T C -0.953 173.667 174.700 -0.133 0.000 0.944 147 T CA -0.341 61.314 62.100 -0.742 0.000 0.919 147 T CB -0.665 68.051 68.868 -0.254 0.000 1.089 147 T HN -0.360 7.616 8.240 -0.317 0.074 0.576 148 L N 3.331 124.543 121.223 -0.018 0.000 2.265 148 L HA 0.147 nan 4.340 nan 0.000 0.289 148 L C -2.042 175.044 176.870 0.359 0.000 1.033 148 L CA -1.256 53.710 54.840 0.209 0.000 0.814 148 L CB 1.962 44.137 42.059 0.193 0.000 1.203 148 L HN -0.651 7.392 8.230 -0.137 0.104 0.423 149 K N 5.767 126.359 120.400 0.320 0.000 2.174 149 K HA 0.202 nan 4.320 nan 0.000 0.275 149 K C 1.074 177.738 176.600 0.107 0.000 1.015 149 K CA -0.534 55.889 56.287 0.226 0.000 0.933 149 K CB 0.297 32.885 32.500 0.146 0.000 1.025 149 K HN 0.379 8.794 8.250 0.275 0.000 0.463 150 N N 6.363 125.096 118.700 0.057 0.000 2.272 150 N HA -0.350 nan 4.740 nan 0.000 0.185 150 N C 2.026 177.535 175.510 -0.003 0.000 1.014 150 N CA 3.566 56.620 53.050 0.006 0.000 0.870 150 N CB 0.201 38.678 38.487 -0.016 0.000 0.975 150 N HN 0.287 8.702 8.380 0.058 0.000 0.433 151 K N -1.938 118.466 120.400 0.007 0.000 2.525 151 K HA -0.010 nan 4.320 nan 0.000 0.192 151 K C 0.498 177.099 176.600 0.002 0.000 1.029 151 K CA 1.137 57.423 56.287 -0.001 0.000 1.029 151 K CB -1.140 31.358 32.500 -0.003 0.000 0.814 151 K HN -0.369 7.866 8.250 0.016 0.025 0.503 152 H N -3.385 115.694 119.070 0.014 0.000 2.594 152 H HA 0.300 nan 4.556 nan 0.000 0.279 152 H C -1.080 174.231 175.328 -0.028 0.000 1.042 152 H CA -0.920 55.131 56.048 0.006 0.000 1.177 152 H CB 1.337 31.124 29.762 0.041 0.000 1.524 152 H HN -0.339 7.793 8.280 0.030 0.166 0.537 153 I N 0.209 120.757 120.570 -0.038 0.000 2.234 153 I HA -0.003 nan 4.170 nan 0.000 0.287 153 I C -0.229 175.842 176.117 -0.076 0.000 1.131 153 I CA -2.055 59.201 61.300 -0.073 0.000 1.335 153 I CB -2.391 35.564 38.000 -0.075 0.000 1.511 153 I HN -0.633 7.500 8.210 -0.025 0.062 0.588 154 E N 7.808 127.964 120.200 -0.072 0.000 2.465 154 E HA -0.121 nan 4.350 nan 0.000 0.260 154 E C -1.713 174.850 176.600 -0.062 0.000 0.980 154 E CA 0.691 57.057 56.400 -0.057 0.000 0.927 154 E CB 0.932 30.604 29.700 -0.046 0.000 0.934 154 E HN 0.052 8.365 8.360 -0.079 0.000 0.459 155 I N 3.013 123.553 120.570 -0.051 0.000 2.436 155 I HA 0.563 nan 4.170 nan 0.000 0.289 155 I C -0.507 175.609 176.117 -0.001 0.000 1.010 155 I CA -0.874 60.394 61.300 -0.053 0.000 1.098 155 I CB 0.650 38.600 38.000 -0.084 0.000 1.266 155 I HN 0.153 8.339 8.210 -0.041 0.000 0.434 156 S N 7.336 123.068 115.700 0.052 0.000 2.661 156 S HA 0.653 nan 4.470 nan 0.000 0.285 156 S C -1.576 173.122 174.600 0.163 0.000 1.138 156 S CA -2.899 55.350 58.200 0.081 0.000 0.855 156 S CB 1.122 64.357 63.200 0.057 0.000 1.136 156 S HN 0.436 8.793 8.310 0.078 0.000 0.484 157 P HA -0.159 nan 4.420 nan 0.000 0.218 157 P C -1.117 176.232 177.300 0.082 0.000 1.154 157 P CA 2.343 65.511 63.100 0.113 0.000 0.872 157 P CB -0.154 31.580 31.700 0.056 0.000 0.790 158 D N -9.056 111.379 120.400 0.059 0.000 2.469 158 D HA 0.156 nan 4.640 nan 0.000 0.215 158 D C -1.421 174.896 176.300 0.028 0.000 1.154 158 D CA -0.609 53.371 54.000 -0.033 0.000 0.832 158 D CB -0.036 40.768 40.800 0.007 0.000 1.008 158 D HN 0.313 8.716 8.370 0.081 0.016 0.506 159 E N -1.839 118.480 120.200 0.197 0.000 2.437 159 E HA 0.666 nan 4.350 nan 0.000 0.280 159 E C -2.469 174.267 176.600 0.227 0.000 1.044 159 E CA -0.409 56.084 56.400 0.155 0.000 0.826 159 E CB 3.981 33.657 29.700 -0.041 0.000 1.358 159 E HN -0.724 7.797 8.360 0.268 0.000 0.459 160 I N -0.149 120.464 120.570 0.073 0.000 2.586 160 I HA 0.491 nan 4.170 nan 0.000 0.288 160 I C -1.989 174.077 176.117 -0.086 0.000 1.147 160 I CA -0.557 60.718 61.300 -0.041 0.000 1.047 160 I CB 3.933 41.861 38.000 -0.120 0.000 1.244 160 I HN 0.263 8.485 8.210 0.020 0.000 0.429 161 V N 7.453 127.303 119.914 -0.107 0.000 2.328 161 V HA 0.740 nan 4.120 nan 0.000 0.278 161 V C -2.153 173.808 176.094 -0.220 0.000 1.021 161 V CA -2.046 60.165 62.300 -0.148 0.000 0.838 161 V CB 1.309 33.072 31.823 -0.099 0.000 0.999 161 V HN 0.602 8.738 8.190 -0.089 0.000 0.447 162 I N 6.968 127.288 120.570 -0.417 0.000 2.396 162 I HA 0.291 nan 4.170 nan 0.000 0.292 162 I C -1.884 173.994 176.117 -0.398 0.000 0.999 162 I CA -0.408 60.600 61.300 -0.487 0.000 1.310 162 I CB 0.527 38.004 38.000 -0.872 0.000 1.404 162 I HN 0.530 8.426 8.210 -0.524 0.000 0.496 163 K N 6.055 126.365 120.400 -0.150 0.000 2.471 163 K HA 0.620 nan 4.320 nan 0.000 0.252 163 K C -2.090 174.560 176.600 0.084 0.000 0.938 163 K CA -1.058 55.172 56.287 -0.094 0.000 0.796 163 K CB 2.534 34.982 32.500 -0.087 0.000 1.161 163 K HN -0.286 7.908 8.250 -0.092 0.000 0.425 164 F N -1.393 118.564 119.950 0.011 0.000 2.686 164 F HA 0.468 nan 4.527 nan 0.000 0.311 164 F C -2.695 173.139 175.800 0.056 0.000 1.128 164 F CA -2.334 55.696 58.000 0.051 0.000 0.946 164 F CB 2.846 41.895 39.000 0.081 0.000 1.336 164 F HN -0.000 7.976 8.300 -0.539 0.000 0.457 165 V N -0.236 119.800 119.914 0.202 0.000 2.447 165 V HA 0.393 nan 4.120 nan 0.000 0.292 165 V C -0.335 175.892 176.094 0.222 0.000 1.021 165 V CA -0.383 61.984 62.300 0.112 0.000 0.850 165 V CB 1.585 33.445 31.823 0.062 0.000 1.005 165 V HN 0.560 8.939 8.190 0.315 0.000 0.426 166 G N 5.067 114.012 108.800 0.241 0.000 2.522 166 G HA2 0.346 nan 3.960 nan 0.000 0.318 166 G HA3 0.346 nan 3.960 nan 0.000 0.318 166 G C -1.684 173.287 174.900 0.117 0.000 1.192 166 G CA -0.870 44.349 45.100 0.197 0.000 0.988 166 G HN 0.574 8.857 8.290 0.212 0.134 0.480 167 K N 4.210 124.662 120.400 0.085 0.000 3.619 167 K HA -0.473 nan 4.320 nan 0.000 0.275 167 K C -0.203 176.428 176.600 0.051 0.000 0.993 167 K CA 0.380 56.702 56.287 0.059 0.000 0.787 167 K CB -2.576 29.954 32.500 0.051 0.000 1.431 167 K HN 0.344 8.648 8.250 0.089 0.000 0.451 168 D N -0.847 119.582 120.400 0.049 0.000 4.597 168 D HA -0.562 nan 4.640 nan 0.000 0.241 168 D C 0.991 177.307 176.300 0.027 0.000 0.587 168 D CA 2.558 56.579 54.000 0.034 0.000 1.574 168 D CB -1.438 39.379 40.800 0.027 0.000 0.966 168 D HN 0.167 8.570 8.370 0.055 0.000 0.383 169 K N 1.059 121.474 120.400 0.026 0.000 2.044 169 K HA -0.172 nan 4.320 nan 0.000 0.210 169 K C 2.254 178.867 176.600 0.021 0.000 1.049 169 K CA 2.243 58.542 56.287 0.020 0.000 0.927 169 K CB -0.199 32.313 32.500 0.020 0.000 0.713 169 K HN -0.089 8.149 8.250 0.028 0.029 0.443 170 V N -0.144 119.796 119.914 0.044 0.000 2.588 170 V HA -0.025 nan 4.120 nan 0.000 0.329 170 V C -0.537 175.580 176.094 0.038 0.000 1.688 170 V CA -1.201 61.141 62.300 0.070 0.000 1.686 170 V CB -3.268 28.631 31.823 0.125 0.000 1.383 170 V HN -0.187 8.034 8.190 0.051 0.000 0.492 171 S N 4.382 120.052 115.700 -0.050 0.000 2.480 171 S HA 0.565 nan 4.470 nan 0.000 0.286 171 S C -1.146 173.285 174.600 -0.281 0.000 1.180 171 S CA 0.220 58.317 58.200 -0.172 0.000 1.075 171 S CB 0.785 63.926 63.200 -0.097 0.000 0.996 171 S HN 0.166 8.378 8.310 -0.030 0.080 0.487 172 H N 4.769 123.476 119.070 -0.605 0.000 2.941 172 H HA 0.405 nan 4.556 nan 0.000 0.344 172 H C -2.456 172.625 175.328 -0.412 0.000 1.235 172 H CA -0.713 55.057 56.048 -0.462 0.000 1.149 172 H CB 3.798 33.311 29.762 -0.416 0.000 1.885 172 H HN 0.605 8.338 8.280 -0.912 0.000 0.558 173 E N -1.541 118.571 120.200 -0.147 0.000 4.071 173 E HA 0.056 nan 4.350 nan 0.000 0.230 173 E C -1.359 175.219 176.600 -0.036 0.000 1.138 173 E CA -0.733 55.585 56.400 -0.136 0.000 1.388 173 E CB -0.816 28.822 29.700 -0.103 0.000 1.220 173 E HN 0.483 8.831 8.360 -0.019 0.000 0.404 174 F N -0.693 119.262 119.950 0.009 0.000 2.485 174 F HA 0.186 nan 4.527 nan 0.000 0.327 174 F C -1.906 173.905 175.800 0.017 0.000 1.203 174 F CA -0.811 57.209 58.000 0.033 0.000 1.295 174 F CB 0.551 39.590 39.000 0.065 0.000 1.191 174 F HN -0.528 7.915 8.300 0.240 0.000 0.588 175 V N -3.397 116.644 119.914 0.213 0.000 2.864 175 V HA 0.728 nan 4.120 nan 0.000 0.314 175 V C -1.665 174.482 176.094 0.088 0.000 1.073 175 V CA -1.925 60.393 62.300 0.030 0.000 0.956 175 V CB 3.228 34.988 31.823 -0.106 0.000 1.023 175 V HN -0.127 8.247 8.190 0.307 0.000 0.435 176 V N 4.145 124.066 119.914 0.011 0.000 2.444 176 V HA 0.471 nan 4.120 nan 0.000 0.294 176 V C -1.122 174.999 176.094 0.044 0.000 1.022 176 V CA -0.886 61.471 62.300 0.095 0.000 0.850 176 V CB 2.068 33.990 31.823 0.164 0.000 0.992 176 V HN 0.922 8.980 8.190 -0.038 0.109 0.426 177 H N 5.810 124.976 119.070 0.159 0.000 2.481 177 H HA 0.188 nan 4.556 nan 0.000 0.339 177 H C -0.148 175.156 175.328 -0.040 0.000 1.131 177 H CA -0.467 55.627 56.048 0.076 0.000 1.301 177 H CB 1.609 31.394 29.762 0.037 0.000 1.476 177 H HN 0.336 8.759 8.280 0.239 0.000 0.529 178 K N 4.675 124.949 120.400 -0.211 0.000 2.351 178 K HA -0.078 nan 4.320 nan 0.000 0.287 178 K C -0.961 175.515 176.600 -0.207 0.000 1.068 178 K CA 0.848 56.753 56.287 -0.637 0.000 0.998 178 K CB -1.546 30.488 32.500 -0.777 0.000 0.968 178 K HN 0.223 8.305 8.250 -0.122 0.096 0.464 179 S N -1.305 114.335 115.700 -0.099 0.000 2.832 179 S HA -0.201 nan 4.470 nan 0.000 0.169 179 S C -0.520 174.099 174.600 0.032 0.000 0.687 179 S CA -0.342 57.846 58.200 -0.020 0.000 1.185 179 S CB 0.283 63.478 63.200 -0.008 0.000 0.769 179 S HN 0.243 8.503 8.310 -0.083 0.000 0.574 180 N N 3.885 122.626 118.700 0.068 0.000 2.518 180 N HA -0.045 nan 4.740 nan 0.000 0.266 180 N C 1.001 176.560 175.510 0.082 0.000 1.196 180 N CA 0.328 53.429 53.050 0.086 0.000 0.947 180 N CB 1.206 39.768 38.487 0.124 0.000 1.098 180 N HN -0.315 8.046 8.380 0.075 0.064 0.450 181 R N 3.198 123.726 120.500 0.046 0.000 2.117 181 R HA -0.251 nan 4.340 nan 0.000 0.243 181 R C 1.607 177.932 176.300 0.042 0.000 1.143 181 R CA 2.291 58.409 56.100 0.029 0.000 0.968 181 R CB -0.248 30.044 30.300 -0.013 0.000 0.863 181 R HN 0.425 8.715 8.270 0.032 0.000 0.444 182 L N -2.429 118.819 121.223 0.043 0.000 2.027 182 L HA -0.264 nan 4.340 nan 0.000 0.206 182 L C 0.953 177.884 176.870 0.102 0.000 1.074 182 L CA 1.955 56.824 54.840 0.049 0.000 0.745 182 L CB -0.075 42.006 42.059 0.036 0.000 0.898 182 L HN 0.093 8.712 8.230 0.033 -0.369 0.433 183 Y N -1.154 119.160 120.300 0.024 0.000 2.024 183 Y HA -0.740 nan 4.550 nan 0.000 0.257 183 Y C 1.312 177.228 175.900 0.026 0.000 1.233 183 Y CA 4.308 62.423 58.100 0.026 0.000 1.087 183 Y CB -0.452 38.027 38.460 0.033 0.000 0.905 183 Y HN -0.563 7.868 8.280 0.252 0.000 0.503 184 K N -4.311 116.231 120.400 0.237 0.000 2.026 184 K HA -0.153 nan 4.320 nan 0.000 0.208 184 K C 0.085 176.727 176.600 0.071 0.000 1.048 184 K CA 3.506 59.879 56.287 0.144 0.000 0.929 184 K CB -2.685 29.922 32.500 0.179 0.000 0.713 184 K HN 0.575 9.012 8.250 0.312 0.000 0.439 185 P HA -0.111 nan 4.420 nan 0.000 0.219 185 P C 1.095 178.441 177.300 0.077 0.000 1.150 185 P CA 2.097 65.266 63.100 0.115 0.000 0.814 185 P CB -0.024 31.666 31.700 -0.017 0.000 0.787 186 L N -2.202 119.016 121.223 -0.008 0.000 2.341 186 L HA -0.056 nan 4.340 nan 0.000 0.214 186 L C 1.191 177.991 176.870 -0.117 0.000 1.115 186 L CA 2.213 57.018 54.840 -0.059 0.000 0.820 186 L CB -0.215 41.810 42.059 -0.057 0.000 0.944 186 L HN -0.034 8.179 8.230 -0.009 0.012 0.452 187 L N -0.413 120.716 121.223 -0.156 0.000 2.095 187 L HA -0.228 nan 4.340 nan 0.000 0.204 187 L C 1.505 178.321 176.870 -0.089 0.000 1.080 187 L CA 2.817 57.537 54.840 -0.201 0.000 0.759 187 L CB -0.283 41.609 42.059 -0.277 0.000 0.914 187 L HN -0.369 7.633 8.230 -0.136 0.146 0.439 188 K N -1.500 118.889 120.400 -0.019 0.000 2.155 188 K HA -0.214 nan 4.320 nan 0.000 0.203 188 K C 2.083 178.684 176.600 0.001 0.000 1.052 188 K CA 2.786 59.073 56.287 -0.000 0.000 0.948 188 K CB 0.395 32.925 32.500 0.050 0.000 0.728 188 K HN -0.214 8.039 8.250 0.005 0.000 0.448 189 L N -3.246 118.007 121.223 0.050 0.000 2.131 189 L HA -0.159 nan 4.340 nan 0.000 0.206 189 L C -0.051 176.777 176.870 -0.069 0.000 1.087 189 L CA 1.319 56.174 54.840 0.025 0.000 0.767 189 L CB 0.520 42.575 42.059 -0.006 0.000 0.917 189 L HN -0.499 7.583 8.230 0.065 0.187 0.441 190 T N -0.302 114.199 114.554 -0.088 0.000 2.871 190 T HA -0.102 nan 4.350 nan 0.000 0.296 190 T C -0.919 173.739 174.700 -0.070 0.000 0.998 190 T CA 1.681 63.725 62.100 -0.093 0.000 1.162 190 T CB -0.170 68.636 68.868 -0.103 0.000 0.947 190 T HN -0.754 7.434 8.240 -0.087 0.000 0.536 191 D N 6.462 126.825 120.400 -0.060 0.000 2.440 191 D HA 0.285 nan 4.640 nan 0.000 0.239 191 D C -0.237 176.038 176.300 -0.043 0.000 1.084 191 D CA -0.658 53.313 54.000 -0.048 0.000 0.843 191 D CB 1.837 42.612 40.800 -0.042 0.000 1.097 191 D HN -0.287 8.322 8.370 -0.062 -0.276 0.531 192 D N 2.153 122.529 120.400 -0.041 0.000 2.340 192 D HA -0.116 nan 4.640 nan 0.000 0.220 192 D C 0.041 176.322 176.300 -0.031 0.000 1.039 192 D CA 1.586 55.564 54.000 -0.036 0.000 0.866 192 D CB -0.381 40.398 40.800 -0.035 0.000 0.913 192 D HN 0.324 8.669 8.370 -0.042 0.000 0.523 193 S N -1.157 114.524 115.700 -0.032 0.000 2.593 193 S HA 0.006 nan 4.470 nan 0.000 0.217 193 S C -0.057 174.524 174.600 -0.032 0.000 0.966 193 S CA 0.166 58.348 58.200 -0.029 0.000 0.914 193 S CB 0.144 63.327 63.200 -0.028 0.000 0.776 193 S HN -0.052 8.182 8.310 -0.034 0.055 0.523 194 S N 2.250 117.930 115.700 -0.035 0.000 2.359 194 S HA 0.453 nan 4.470 nan 0.000 0.148 194 S C -1.414 173.160 174.600 -0.043 0.000 1.610 194 S CA -3.242 54.934 58.200 -0.041 0.000 1.274 194 S CB 0.336 63.511 63.200 -0.042 0.000 1.380 194 S HN -0.652 7.569 8.310 -0.035 0.068 0.380 195 P HA -0.221 nan 4.420 nan 0.000 0.217 195 P C 0.763 178.039 177.300 -0.039 0.000 1.151 195 P CA 2.390 65.471 63.100 -0.032 0.000 0.849 195 P CB 0.155 31.838 31.700 -0.028 0.000 0.787 196 E N -5.438 114.722 120.200 -0.066 0.000 2.447 196 E HA 0.014 nan 4.350 nan 0.000 0.195 196 E C 0.285 176.764 176.600 -0.203 0.000 1.028 196 E CA -0.573 55.763 56.400 -0.107 0.000 0.876 196 E CB -0.454 29.186 29.700 -0.101 0.000 0.885 196 E HN 0.231 8.527 8.360 -0.064 0.026 0.500 197 E N 0.195 120.298 120.200 -0.162 0.000 2.319 197 E HA 0.129 nan 4.350 nan 0.000 0.268 197 E C -0.884 175.650 176.600 -0.110 0.000 1.050 197 E CA -0.619 55.651 56.400 -0.215 0.000 0.878 197 E CB 1.594 31.227 29.700 -0.113 0.000 1.066 197 E HN -0.428 7.752 8.360 -0.103 0.118 0.406 198 F N -0.171 119.789 119.950 0.017 0.000 2.484 198 F HA -0.015 nan 4.527 nan 0.000 0.360 198 F C 0.611 176.412 175.800 0.001 0.000 1.101 198 F CA -0.290 57.729 58.000 0.032 0.000 1.251 198 F CB 0.099 39.138 39.000 0.065 0.000 1.132 198 F HN 0.183 8.331 8.300 -0.254 0.000 0.570 199 L N 3.041 124.372 121.223 0.181 0.000 1.990 199 L HA -0.250 nan 4.340 nan 0.000 0.213 199 L C 0.062 176.826 176.870 -0.176 0.000 1.072 199 L CA 3.368 58.158 54.840 -0.085 0.000 0.755 199 L CB 0.473 42.389 42.059 -0.239 0.000 0.889 199 L HN 0.601 8.869 8.230 0.248 0.111 0.432 200 F N -3.087 116.938 119.950 0.125 0.000 2.541 200 F HA 0.092 nan 4.527 nan 0.000 0.351 200 F C -0.393 175.457 175.800 0.084 0.000 1.209 200 F CA -0.863 57.185 58.000 0.080 0.000 1.277 200 F CB -1.648 37.366 39.000 0.024 0.000 1.632 200 F HN 0.000 8.441 8.300 0.234 0.000 0.619 201 N N 2.824 121.650 118.700 0.210 0.000 2.333 201 N HA -0.111 nan 4.740 nan 0.000 0.178 201 N C 0.827 176.423 175.510 0.143 0.000 1.018 201 N CA 1.459 54.629 53.050 0.200 0.000 0.882 201 N CB 0.019 38.591 38.487 0.141 0.000 0.984 201 N HN -0.261 8.163 8.380 0.137 0.038 0.434 202 K N -0.498 119.978 120.400 0.126 0.000 2.551 202 K HA 0.057 nan 4.320 nan 0.000 0.204 202 K C -1.244 175.403 176.600 0.079 0.000 1.033 202 K CA -0.189 56.154 56.287 0.094 0.000 1.187 202 K CB -0.358 32.195 32.500 0.088 0.000 0.900 202 K HN -0.488 8.096 8.250 0.137 -0.252 0.499 203 L N -2.349 118.917 121.223 0.071 0.000 2.301 203 L HA 0.351 nan 4.340 nan 0.000 0.249 203 L C -1.478 175.347 176.870 -0.074 0.000 1.069 203 L CA -0.908 53.919 54.840 -0.022 0.000 0.865 203 L CB 3.280 45.290 42.059 -0.083 0.000 1.467 203 L HN -0.802 7.387 8.230 0.103 0.103 0.419 204 S N -2.943 112.653 115.700 -0.173 0.000 2.653 204 S HA -0.053 nan 4.470 nan 0.000 0.264 204 S C -0.253 174.221 174.600 -0.209 0.000 1.070 204 S CA -0.105 57.984 58.200 -0.186 0.000 0.885 204 S CB 0.658 63.800 63.200 -0.097 0.000 1.157 204 S HN -0.170 8.011 8.310 -0.214 0.000 0.479 205 E N 1.332 121.432 120.200 -0.166 0.000 2.095 205 E HA -0.353 nan 4.350 nan 0.000 0.212 205 E C 1.735 178.266 176.600 -0.115 0.000 1.044 205 E CA 3.584 59.904 56.400 -0.134 0.000 0.857 205 E CB -0.601 29.047 29.700 -0.087 0.000 0.764 205 E HN 0.454 8.727 8.360 -0.145 0.000 0.462 206 R N -0.640 119.807 120.500 -0.090 0.000 2.083 206 R HA -0.252 nan 4.340 nan 0.000 0.237 206 R C 2.271 178.520 176.300 -0.084 0.000 1.137 206 R CA 2.784 58.840 56.100 -0.072 0.000 0.951 206 R CB -1.362 28.906 30.300 -0.053 0.000 0.851 206 R HN 0.412 8.633 8.270 -0.082 0.000 0.434 207 K N -1.777 118.563 120.400 -0.101 0.000 2.009 207 K HA -0.186 nan 4.320 nan 0.000 0.210 207 K C 2.663 179.189 176.600 -0.124 0.000 1.049 207 K CA 2.432 58.659 56.287 -0.101 0.000 0.929 207 K CB -0.876 31.566 32.500 -0.098 0.000 0.714 207 K HN -0.487 7.699 8.250 -0.106 0.000 0.440 208 V N -0.201 119.589 119.914 -0.207 0.000 2.255 208 V HA -0.366 nan 4.120 nan 0.000 0.243 208 V C 1.900 177.942 176.094 -0.087 0.000 1.038 208 V CA 4.369 66.544 62.300 -0.207 0.000 1.008 208 V CB -1.106 30.456 31.823 -0.435 0.000 0.645 208 V HN -0.349 7.690 8.190 -0.252 0.000 0.449 209 Y N -1.488 118.760 120.300 -0.087 0.000 2.062 209 Y HA -0.627 nan 4.550 nan 0.000 0.276 209 Y C 1.901 177.780 175.900 -0.034 0.000 1.189 209 Y CA 2.951 61.027 58.100 -0.040 0.000 1.130 209 Y CB -1.304 37.129 38.460 -0.046 0.000 0.959 209 Y HN -0.455 7.749 8.280 -0.126 0.000 0.499 210 E N -3.633 116.534 120.200 -0.056 0.000 2.110 210 E HA -0.338 nan 4.350 nan 0.000 0.193 210 E C 1.775 178.319 176.600 -0.093 0.000 0.988 210 E CA 2.524 58.884 56.400 -0.067 0.000 0.804 210 E CB -1.090 28.566 29.700 -0.073 0.000 0.745 210 E HN -0.051 8.269 8.360 -0.067 0.000 0.458 211 C N 0.356 119.602 119.300 -0.090 0.000 2.413 211 C HA -0.288 nan 4.460 nan 0.000 0.278 211 C C 2.137 177.102 174.990 -0.042 0.000 1.224 211 C CA 3.335 62.268 59.018 -0.141 0.000 1.732 211 C CB -1.144 26.559 27.740 -0.062 0.000 2.050 211 C HN -0.510 7.591 8.230 -0.071 0.087 0.463 212 I N -1.504 119.145 120.570 0.131 0.000 2.208 212 I HA -0.540 nan 4.170 nan 0.000 0.245 212 I C 1.900 178.134 176.117 0.195 0.000 1.097 212 I CA 3.541 65.006 61.300 0.275 0.000 1.363 212 I CB -0.541 37.534 38.000 0.124 0.000 1.051 212 I HN -0.345 7.908 8.210 0.071 0.000 0.413 213 K N -0.155 120.277 120.400 0.053 0.000 2.211 213 K HA -0.295 nan 4.320 nan 0.000 0.203 213 K C 2.817 179.396 176.600 -0.034 0.000 1.050 213 K CA 3.205 59.501 56.287 0.015 0.000 0.945 213 K CB -0.510 31.984 32.500 -0.010 0.000 0.732 213 K HN -0.274 7.991 8.250 0.025 0.000 0.451 214 Q N -1.579 118.142 119.800 -0.131 0.000 2.437 214 Q HA -0.216 nan 4.340 nan 0.000 0.210 214 Q C 1.450 177.278 176.000 -0.287 0.000 0.972 214 Q CA 2.230 57.889 55.803 -0.240 0.000 0.903 214 Q CB -0.331 28.192 28.738 -0.357 0.000 0.967 214 Q HN -0.221 7.845 8.270 -0.139 0.121 0.486 215 F N -2.403 117.477 119.950 -0.117 0.000 2.748 215 F HA -0.137 nan 4.527 nan 0.000 0.299 215 F C 0.221 175.970 175.800 -0.084 0.000 1.154 215 F CA 0.542 58.473 58.000 -0.114 0.000 1.446 215 F CB 0.246 39.169 39.000 -0.130 0.000 1.112 215 F HN -0.439 7.689 8.300 0.029 0.189 0.584 216 G N -2.494 106.349 108.800 0.070 0.000 2.179 216 G HA2 -0.239 nan 3.960 nan 0.000 0.220 216 G HA3 -0.239 nan 3.960 nan 0.000 0.220 216 G C -1.996 172.920 174.900 0.026 0.000 0.990 216 G CA -0.168 44.951 45.100 0.031 0.000 0.646 216 G HN -0.153 7.985 8.290 0.037 0.174 0.517 217 I N -4.296 116.300 120.570 0.044 0.000 2.582 217 I HA 0.550 nan 4.170 nan 0.000 0.292 217 I C -1.834 174.303 176.117 0.034 0.000 1.066 217 I CA -2.219 59.096 61.300 0.026 0.000 1.053 217 I CB 2.774 40.778 38.000 0.007 0.000 1.241 217 I HN -0.990 7.224 8.210 0.081 0.044 0.421 218 R N 2.044 122.559 120.500 0.026 0.000 2.571 218 R HA 0.142 nan 4.340 nan 0.000 0.259 218 R C 0.853 177.176 176.300 0.038 0.000 1.226 218 R CA -0.692 55.424 56.100 0.026 0.000 1.157 218 R CB 0.170 30.481 30.300 0.018 0.000 1.220 218 R HN -0.238 8.224 8.270 0.020 -0.180 0.605 219 I N -0.076 120.516 120.570 0.038 0.000 2.142 219 I HA -0.255 nan 4.170 nan 0.000 0.240 219 I C 1.889 178.041 176.117 0.058 0.000 1.078 219 I CA 3.415 64.744 61.300 0.050 0.000 1.343 219 I CB -1.367 36.657 38.000 0.042 0.000 1.046 219 I HN 0.293 8.520 8.210 0.029 0.000 0.405 220 K N -1.410 119.018 120.400 0.047 0.000 2.077 220 K HA -0.347 nan 4.320 nan 0.000 0.213 220 K C 1.748 178.387 176.600 0.066 0.000 1.051 220 K CA 2.945 59.263 56.287 0.050 0.000 0.929 220 K CB -2.006 30.516 32.500 0.036 0.000 0.715 220 K HN 0.231 8.504 8.250 0.037 0.000 0.451 221 D N -2.281 118.156 120.400 0.061 0.000 2.190 221 D HA -0.233 nan 4.640 nan 0.000 0.200 221 D C 2.706 179.081 176.300 0.125 0.000 0.992 221 D CA 3.037 57.083 54.000 0.076 0.000 0.854 221 D CB -0.668 40.158 40.800 0.042 0.000 0.936 221 D HN 0.207 8.602 8.370 0.048 0.003 0.462 222 L N -1.162 120.134 121.223 0.121 0.000 2.131 222 L HA -0.254 nan 4.340 nan 0.000 0.206 222 L C 1.893 178.875 176.870 0.186 0.000 1.087 222 L CA 2.573 57.528 54.840 0.190 0.000 0.767 222 L CB -0.026 42.131 42.059 0.163 0.000 0.917 222 L HN -0.168 7.989 8.230 0.091 0.128 0.441 223 R N -1.213 119.355 120.500 0.114 0.000 2.066 223 R HA -0.321 nan 4.340 nan 0.000 0.232 223 R C 2.317 178.638 176.300 0.036 0.000 1.131 223 R CA 3.937 60.073 56.100 0.060 0.000 0.955 223 R CB -0.117 30.223 30.300 0.067 0.000 0.851 223 R HN -0.258 7.990 8.270 0.107 0.086 0.432 224 T N -1.530 113.072 114.554 0.081 0.000 2.904 224 T HA -0.158 nan 4.350 nan 0.000 0.267 224 T C 1.515 176.286 174.700 0.118 0.000 1.059 224 T CA 3.654 65.803 62.100 0.081 0.000 1.137 224 T CB -0.631 68.289 68.868 0.086 0.000 0.879 224 T HN -0.021 8.277 8.240 0.097 0.000 0.467 225 Y N 3.429 123.764 120.300 0.059 0.000 2.165 225 Y HA -0.441 nan 4.550 nan 0.000 0.286 225 Y C 1.295 177.208 175.900 0.021 0.000 1.155 225 Y CA 2.468 60.643 58.100 0.124 0.000 1.164 225 Y CB -0.340 38.191 38.460 0.118 0.000 0.978 225 Y HN -0.550 7.890 8.280 0.271 0.003 0.513 226 G N -1.518 107.051 108.800 -0.386 0.000 2.440 226 G HA2 -0.488 nan 3.960 nan 0.000 0.218 226 G HA3 -0.488 nan 3.960 nan 0.000 0.218 226 G C 1.266 175.942 174.900 -0.373 0.000 1.154 226 G CA 2.258 46.816 45.100 -0.903 0.000 0.767 226 G HN -0.246 7.869 8.290 -0.174 0.070 0.552 227 V N 2.895 122.715 119.914 -0.156 0.000 2.343 227 V HA -0.461 nan 4.120 nan 0.000 0.247 227 V C 2.129 178.260 176.094 0.062 0.000 1.051 227 V CA 4.290 66.582 62.300 -0.012 0.000 1.036 227 V CB -0.715 31.110 31.823 0.005 0.000 0.654 227 V HN -0.418 7.688 8.190 -0.139 0.000 0.451 228 N N 0.452 119.175 118.700 0.038 0.000 2.120 228 N HA -0.295 nan 4.740 nan 0.000 0.188 228 N C 1.854 177.476 175.510 0.187 0.000 1.024 228 N CA 2.894 56.004 53.050 0.100 0.000 0.852 228 N CB -0.385 38.202 38.487 0.166 0.000 1.003 228 N HN -0.009 8.287 8.380 -0.000 0.084 0.424 229 Y N 1.160 121.400 120.300 -0.100 0.000 2.181 229 Y HA -0.315 nan 4.550 nan 0.000 0.288 229 Y C 1.879 177.874 175.900 0.159 0.000 1.146 229 Y CA 4.399 62.507 58.100 0.013 0.000 1.164 229 Y CB 0.120 38.451 38.460 -0.215 0.000 0.982 229 Y HN 0.563 8.598 8.280 -0.090 0.192 0.515 230 T N 3.188 117.915 114.554 0.288 0.000 2.777 230 T HA -0.394 nan 4.350 nan 0.000 0.266 230 T C 1.541 176.392 174.700 0.251 0.000 1.040 230 T CA 5.050 67.297 62.100 0.246 0.000 1.141 230 T CB -0.662 68.310 68.868 0.173 0.000 0.868 230 T HN 0.005 8.165 8.240 0.193 0.196 0.444 231 F N 3.006 123.030 119.950 0.123 0.000 2.102 231 F HA -0.367 nan 4.527 nan 0.000 0.298 231 F C 0.689 176.623 175.800 0.223 0.000 1.105 231 F CA 3.391 61.469 58.000 0.129 0.000 1.239 231 F CB 0.182 39.217 39.000 0.059 0.000 0.991 231 F HN 0.254 8.773 8.300 0.364 0.000 0.474 232 L N -2.432 119.097 121.223 0.510 0.000 2.083 232 L HA -0.501 nan 4.340 nan 0.000 0.209 232 L C 2.019 179.278 176.870 0.649 0.000 1.083 232 L CA 3.253 58.453 54.840 0.599 0.000 0.752 232 L CB -0.573 41.785 42.059 0.499 0.000 0.899 232 L HN 0.044 8.577 8.230 0.506 0.000 0.433 233 Y N -0.077 120.373 120.300 0.248 0.000 2.133 233 Y HA -0.558 nan 4.550 nan 0.000 0.287 233 Y C 1.629 177.600 175.900 0.117 0.000 1.134 233 Y CA 4.380 62.466 58.100 -0.023 0.000 1.133 233 Y CB -0.006 38.147 38.460 -0.511 0.000 0.987 233 Y HN 0.113 8.578 8.280 0.330 0.012 0.502 234 N N -0.958 117.762 118.700 0.034 0.000 2.120 234 N HA -0.420 nan 4.740 nan 0.000 0.188 234 N C 2.213 177.618 175.510 -0.174 0.000 1.024 234 N CA 3.285 56.285 53.050 -0.084 0.000 0.852 234 N CB -0.434 38.016 38.487 -0.061 0.000 1.003 234 N HN -0.407 8.056 8.380 0.139 0.000 0.424 235 F N 1.729 121.509 119.950 -0.284 0.000 2.065 235 F HA -0.416 nan 4.527 nan 0.000 0.298 235 F C 1.180 176.802 175.800 -0.297 0.000 1.112 235 F CA 4.035 61.851 58.000 -0.307 0.000 1.212 235 F CB -0.048 38.805 39.000 -0.245 0.000 0.975 235 F HN 0.069 8.344 8.300 -0.041 0.000 0.476 236 W N -1.692 119.405 121.300 -0.338 0.000 2.333 236 W HA -0.496 nan 4.660 nan 0.000 0.316 236 W C 1.954 178.143 176.519 -0.550 0.000 1.215 236 W CA 4.156 61.146 57.345 -0.592 0.000 1.278 236 W CB -0.078 29.213 29.460 -0.283 0.000 1.154 236 W HN 0.002 8.250 8.180 0.290 0.106 0.486 237 T N 1.091 115.305 114.554 -0.566 0.000 2.737 237 T HA -0.526 nan 4.350 nan 0.000 0.269 237 T C 2.422 176.761 174.700 -0.602 0.000 1.040 237 T CA 5.246 66.937 62.100 -0.682 0.000 1.142 237 T CB -0.607 68.004 68.868 -0.429 0.000 0.861 237 T HN 0.365 8.319 8.240 -0.291 0.112 0.456 238 N N 0.829 119.204 118.700 -0.543 0.000 2.080 238 N HA -0.181 nan 4.740 nan 0.000 0.189 238 N C 1.995 177.175 175.510 -0.550 0.000 1.036 238 N CA 3.030 55.784 53.050 -0.494 0.000 0.846 238 N CB -0.387 37.810 38.487 -0.483 0.000 1.015 238 N HN -0.061 7.886 8.380 -0.522 0.120 0.423 239 V N -0.463 119.024 119.914 -0.713 0.000 2.469 239 V HA -0.297 nan 4.120 nan 0.000 0.251 239 V C 1.739 177.506 176.094 -0.545 0.000 1.064 239 V CA 3.539 65.449 62.300 -0.651 0.000 1.066 239 V CB -0.707 30.637 31.823 -0.798 0.000 0.667 239 V HN -0.217 7.461 8.190 -0.852 0.000 0.461 240 K N -2.632 117.385 120.400 -0.638 0.000 2.323 240 K HA -0.040 nan 4.320 nan 0.000 0.197 240 K C 1.047 177.402 176.600 -0.408 0.000 1.043 240 K CA 1.874 57.838 56.287 -0.538 0.000 0.997 240 K CB 0.378 32.450 32.500 -0.712 0.000 0.807 240 K HN -0.257 7.503 8.250 -0.778 0.023 0.497 241 S N -0.769 114.694 115.700 -0.396 0.000 2.475 241 S HA -0.012 nan 4.470 nan 0.000 0.224 241 S C 0.076 174.539 174.600 -0.229 0.000 1.042 241 S CA 1.442 59.470 58.200 -0.286 0.000 0.935 241 S CB 1.176 64.212 63.200 -0.272 0.000 0.801 241 S HN -0.664 7.270 8.310 -0.458 0.102 0.509 242 I N 4.129 124.550 120.570 -0.248 0.000 2.297 242 I HA 0.002 nan 4.170 nan 0.000 0.291 242 I C -1.412 174.596 176.117 -0.181 0.000 1.033 242 I CA 0.337 61.517 61.300 -0.200 0.000 1.253 242 I CB 0.606 38.481 38.000 -0.207 0.000 1.396 242 I HN -0.449 7.579 8.210 -0.304 0.000 0.476 243 S N 8.465 124.079 115.700 -0.144 0.000 2.647 243 S HA 0.379 nan 4.470 nan 0.000 0.300 243 S C -1.904 172.639 174.600 -0.096 0.000 1.129 243 S CA -1.843 56.283 58.200 -0.123 0.000 1.029 243 S CB 0.621 63.750 63.200 -0.119 0.000 1.007 243 S HN 0.303 8.534 8.310 -0.131 0.000 0.484 244 P HA 0.280 nan 4.420 nan 0.000 0.275 244 P C -1.942 175.291 177.300 -0.110 0.000 1.266 244 P CA -0.853 62.191 63.100 -0.092 0.000 0.793 244 P CB 0.887 32.544 31.700 -0.071 0.000 1.074 245 L N -0.158 120.994 121.223 -0.118 0.000 2.380 245 L HA 0.042 nan 4.340 nan 0.000 0.273 245 L C -0.797 176.011 176.870 -0.104 0.000 1.138 245 L CA -1.004 53.754 54.840 -0.137 0.000 0.832 245 L CB 0.460 42.429 42.059 -0.150 0.000 1.124 245 L HN 0.265 8.431 8.230 -0.107 0.000 0.454 246 P HA -0.082 nan 4.420 nan 0.000 0.219 246 P C -1.533 175.740 177.300 -0.046 0.000 1.146 246 P CA 0.905 63.960 63.100 -0.076 0.000 0.808 246 P CB 0.282 31.929 31.700 -0.088 0.000 0.779 247 S N -5.592 110.084 115.700 -0.040 0.000 2.996 247 S HA -0.107 nan 4.470 nan 0.000 0.849 247 S C -1.281 173.337 174.600 0.031 0.000 0.950 247 S CA -0.146 58.052 58.200 -0.003 0.000 1.370 247 S CB -1.977 61.223 63.200 0.001 0.000 0.976 247 S HN -0.619 7.608 8.310 -0.065 0.044 0.237 248 P HA -0.394 nan 4.420 nan 0.000 0.222 248 P C 1.173 178.545 177.300 0.119 0.000 1.157 248 P CA 3.234 66.411 63.100 0.129 0.000 0.905 248 P CB -0.099 31.667 31.700 0.111 0.000 0.792 249 K N -4.319 116.124 120.400 0.072 0.000 2.103 249 K HA -0.116 nan 4.320 nan 0.000 0.204 249 K C 2.491 179.125 176.600 0.056 0.000 1.052 249 K CA 2.428 58.753 56.287 0.063 0.000 0.945 249 K CB -0.550 31.973 32.500 0.039 0.000 0.722 249 K HN 0.066 8.349 8.250 0.055 0.000 0.443 250 K N 0.682 121.103 120.400 0.034 0.000 2.186 250 K HA -0.124 nan 4.320 nan 0.000 0.202 250 K C 2.433 179.037 176.600 0.007 0.000 1.052 250 K CA 2.556 58.851 56.287 0.014 0.000 0.965 250 K CB 0.042 32.538 32.500 -0.007 0.000 0.746 250 K HN -0.797 7.471 8.250 0.029 0.000 0.457 251 L N 0.038 121.269 121.223 0.013 0.000 2.005 251 L HA -0.359 nan 4.340 nan 0.000 0.207 251 L C 2.030 178.942 176.870 0.070 0.000 1.072 251 L CA 3.278 58.105 54.840 -0.021 0.000 0.744 251 L CB 0.106 42.144 42.059 -0.034 0.000 0.895 251 L HN 0.035 8.283 8.230 0.029 0.000 0.433 252 I N -1.710 118.974 120.570 0.190 0.000 2.163 252 I HA -0.623 nan 4.170 nan 0.000 0.243 252 I C 1.581 177.795 176.117 0.161 0.000 1.085 252 I CA 3.943 65.389 61.300 0.245 0.000 1.347 252 I CB -0.399 37.752 38.000 0.251 0.000 1.044 252 I HN -0.246 8.081 8.210 0.195 0.000 0.408 253 A N -0.745 122.138 122.820 0.106 0.000 1.883 253 A HA -0.290 nan 4.320 nan 0.000 0.217 253 A C 1.897 179.507 177.584 0.042 0.000 1.186 253 A CA 3.118 55.200 52.037 0.074 0.000 0.624 253 A CB -0.782 18.247 19.000 0.047 0.000 0.822 253 A HN -0.364 7.845 8.150 0.098 0.000 0.444 254 L N -2.595 118.633 121.223 0.008 0.000 2.042 254 L HA -0.378 nan 4.340 nan 0.000 0.210 254 L C 2.142 178.984 176.870 -0.046 0.000 1.076 254 L CA 3.186 58.009 54.840 -0.028 0.000 0.749 254 L CB -0.228 41.794 42.059 -0.063 0.000 0.893 254 L HN -0.099 8.028 8.230 0.009 0.109 0.432 255 T N 2.206 116.715 114.554 -0.075 0.000 2.867 255 T HA -0.348 nan 4.350 nan 0.000 0.268 255 T C 2.116 176.752 174.700 -0.107 0.000 1.057 255 T CA 5.168 67.160 62.100 -0.179 0.000 1.136 255 T CB -0.553 68.093 68.868 -0.371 0.000 0.874 255 T HN -0.244 7.967 8.240 -0.049 0.000 0.466 256 I N 1.305 121.904 120.570 0.048 0.000 2.286 256 I HA -0.511 nan 4.170 nan 0.000 0.245 256 I C 1.147 177.315 176.117 0.084 0.000 1.104 256 I CA 4.301 65.700 61.300 0.166 0.000 1.397 256 I CB -0.300 37.816 38.000 0.193 0.000 1.072 256 I HN -0.205 8.043 8.210 0.065 0.000 0.417 257 K N 0.019 120.448 120.400 0.048 0.000 2.057 257 K HA -0.413 nan 4.320 nan 0.000 0.207 257 K C 2.436 179.052 176.600 0.027 0.000 1.049 257 K CA 3.656 59.962 56.287 0.032 0.000 0.931 257 K CB -0.288 32.223 32.500 0.018 0.000 0.714 257 K HN -0.440 7.835 8.250 0.042 0.000 0.440 258 Q N -2.161 117.646 119.800 0.012 0.000 2.119 258 Q HA -0.244 nan 4.340 nan 0.000 0.201 258 Q C 2.768 178.791 176.000 0.038 0.000 0.972 258 Q CA 3.169 58.978 55.803 0.011 0.000 0.847 258 Q CB 0.039 28.764 28.738 -0.021 0.000 0.903 258 Q HN -0.169 8.099 8.270 -0.003 0.000 0.433 259 T N 2.148 116.732 114.554 0.050 0.000 2.904 259 T HA -0.160 nan 4.350 nan 0.000 0.267 259 T C 1.518 176.260 174.700 0.070 0.000 1.059 259 T CA 4.380 66.529 62.100 0.083 0.000 1.137 259 T CB -0.645 68.307 68.868 0.141 0.000 0.879 259 T HN -0.371 7.811 8.240 0.039 0.082 0.467 260 A N 1.624 124.477 122.820 0.055 0.000 1.929 260 A HA -0.169 nan 4.320 nan 0.000 0.216 260 A C 1.812 179.435 177.584 0.065 0.000 1.176 260 A CA 3.221 55.284 52.037 0.042 0.000 0.628 260 A CB -0.715 18.306 19.000 0.035 0.000 0.816 260 A HN -0.024 8.046 8.150 0.056 0.113 0.444 261 E N -1.949 118.285 120.200 0.058 0.000 2.150 261 E HA -0.333 nan 4.350 nan 0.000 0.193 261 E C 1.735 178.379 176.600 0.072 0.000 0.985 261 E CA 2.383 58.819 56.400 0.059 0.000 0.814 261 E CB 0.005 29.732 29.700 0.044 0.000 0.752 261 E HN -0.330 7.994 8.360 0.049 0.066 0.466 262 V N -0.474 119.487 119.914 0.078 0.000 2.302 262 V HA -0.190 nan 4.120 nan 0.000 0.243 262 V C 1.607 177.766 176.094 0.108 0.000 1.036 262 V CA 3.063 65.418 62.300 0.091 0.000 1.020 262 V CB 0.263 32.145 31.823 0.097 0.000 0.657 262 V HN -0.336 7.693 8.190 0.072 0.204 0.453 263 V N -3.231 116.754 119.914 0.119 0.000 3.217 263 V HA -0.027 nan 4.120 nan 0.000 0.264 263 V C 0.729 176.955 176.094 0.219 0.000 1.135 263 V CA 0.310 62.705 62.300 0.158 0.000 1.142 263 V CB -0.537 31.370 31.823 0.140 0.000 0.754 263 V HN 0.068 8.321 8.190 0.105 0.000 0.484 264 G N -2.171 106.733 108.800 0.175 0.000 2.299 264 G HA2 -0.313 nan 3.960 nan 0.000 0.237 264 G HA3 -0.313 nan 3.960 nan 0.000 0.237 264 G C -1.658 173.383 174.900 0.234 0.000 1.027 264 G CA 0.208 45.409 45.100 0.170 0.000 0.619 264 G HN -0.171 8.143 8.290 0.134 0.056 0.513 265 H N -3.621 115.477 119.070 0.048 0.000 2.985 265 H HA 0.248 nan 4.556 nan 0.000 0.360 265 H C -2.008 173.349 175.328 0.049 0.000 1.221 265 H CA -3.063 53.011 56.048 0.044 0.000 1.121 265 H CB 1.635 31.421 29.762 0.040 0.000 1.854 265 H HN -0.625 7.815 8.280 0.396 0.078 0.551 266 T N 2.226 116.757 114.554 -0.038 0.000 2.779 266 T HA 0.076 nan 4.350 nan 0.000 0.296 266 T C -0.869 173.686 174.700 -0.242 0.000 0.938 266 T CA -0.958 61.086 62.100 -0.093 0.000 1.119 266 T CB -0.382 68.481 68.868 -0.009 0.000 0.891 266 T HN 0.090 8.373 8.240 0.073 0.000 0.526 267 P HA 0.120 nan 4.420 nan 0.000 0.273 267 P C -0.706 176.536 177.300 -0.096 0.000 1.250 267 P CA -0.724 62.236 63.100 -0.233 0.000 0.793 267 P CB 0.650 32.272 31.700 -0.129 0.000 1.011 268 S N -0.215 115.453 115.700 -0.053 0.000 2.569 268 S HA -0.135 nan 4.470 nan 0.000 0.274 268 S C 1.324 175.914 174.600 -0.016 0.000 1.353 268 S CA -0.092 58.099 58.200 -0.015 0.000 1.023 268 S CB 1.515 64.716 63.200 0.003 0.000 0.876 268 S HN 0.205 8.484 8.310 -0.052 0.000 0.540 269 I N 2.597 123.163 120.570 -0.005 0.000 2.286 269 I HA -0.374 nan 4.170 nan 0.000 0.248 269 I C 1.399 177.510 176.117 -0.009 0.000 1.115 269 I CA 2.864 64.160 61.300 -0.005 0.000 1.392 269 I CB -0.001 37.999 38.000 0.001 0.000 1.065 269 I HN 0.434 8.645 8.210 0.001 0.000 0.418 270 S N -0.180 115.516 115.700 -0.007 0.000 2.382 270 S HA -0.363 nan 4.470 nan 0.000 0.228 270 S C 2.021 176.621 174.600 -0.000 0.000 1.027 270 S CA 3.621 61.818 58.200 -0.006 0.000 0.991 270 S CB -0.501 62.691 63.200 -0.013 0.000 0.823 270 S HN 0.089 8.393 8.310 -0.005 0.003 0.469 271 K N 1.723 122.115 120.400 -0.013 0.000 2.031 271 K HA -0.254 nan 4.320 nan 0.000 0.205 271 K C 2.411 178.968 176.600 -0.072 0.000 1.049 271 K CA 3.283 59.559 56.287 -0.020 0.000 0.939 271 K CB -0.081 32.403 32.500 -0.026 0.000 0.717 271 K HN -0.529 7.613 8.250 -0.015 0.099 0.438 272 R N -0.987 119.470 120.500 -0.072 0.000 2.081 272 R HA -0.334 nan 4.340 nan 0.000 0.235 272 R C 2.385 178.608 176.300 -0.128 0.000 1.131 272 R CA 3.237 59.276 56.100 -0.102 0.000 0.960 272 R CB -0.160 30.124 30.300 -0.027 0.000 0.856 272 R HN 0.149 8.392 8.270 -0.044 0.000 0.436 273 A N -0.335 122.447 122.820 -0.064 0.000 1.858 273 A HA -0.232 nan 4.320 nan 0.000 0.216 273 A C 1.639 179.178 177.584 -0.075 0.000 1.190 273 A CA 3.004 55.010 52.037 -0.053 0.000 0.617 273 A CB -0.926 18.066 19.000 -0.013 0.000 0.827 273 A HN 0.429 8.448 8.150 -0.038 0.108 0.443 274 Y N -0.153 120.044 120.300 -0.172 0.000 2.207 274 Y HA -0.439 nan 4.550 nan 0.000 0.287 274 Y C 1.980 177.694 175.900 -0.310 0.000 1.156 274 Y CA 3.404 61.384 58.100 -0.201 0.000 1.182 274 Y CB 0.082 38.437 38.460 -0.176 0.000 0.979 274 Y HN -0.251 8.074 8.280 0.075 0.000 0.521 275 M N -3.143 116.131 119.600 -0.542 0.000 2.288 275 M HA -0.341 nan 4.480 nan 0.000 0.266 275 M C 2.403 178.265 176.300 -0.730 0.000 1.072 275 M CA 1.657 56.406 55.300 -0.920 0.000 1.132 275 M CB -0.653 31.071 32.600 -1.461 0.000 1.386 275 M HN -0.270 7.796 8.290 -0.358 0.009 0.432 276 A N -0.015 122.539 122.820 -0.442 0.000 1.898 276 A HA -0.263 nan 4.320 nan 0.000 0.216 276 A C 2.027 179.498 177.584 -0.188 0.000 1.181 276 A CA 3.563 55.490 52.037 -0.183 0.000 0.620 276 A CB -0.834 18.124 19.000 -0.071 0.000 0.819 276 A HN 0.330 8.244 8.150 -0.393 0.000 0.442 277 T N 1.341 115.762 114.554 -0.223 0.000 2.674 277 T HA -0.369 nan 4.350 nan 0.000 0.265 277 T C 2.083 176.632 174.700 -0.252 0.000 1.039 277 T CA 5.530 67.518 62.100 -0.187 0.000 1.150 277 T CB -0.516 68.262 68.868 -0.150 0.000 0.864 277 T HN 0.028 8.126 8.240 -0.237 0.000 0.427 278 T N 4.865 119.174 114.554 -0.409 0.000 2.699 278 T HA -0.331 nan 4.350 nan 0.000 0.268 278 T C 2.029 176.480 174.700 -0.415 0.000 1.036 278 T CA 4.831 66.657 62.100 -0.458 0.000 1.147 278 T CB -0.634 67.769 68.868 -0.774 0.000 0.862 278 T HN -0.490 7.438 8.240 -0.520 0.000 0.446 279 I N 0.561 120.909 120.570 -0.371 0.000 2.286 279 I HA -0.264 nan 4.170 nan 0.000 0.245 279 I C 1.553 177.540 176.117 -0.217 0.000 1.104 279 I CA 2.107 63.219 61.300 -0.313 0.000 1.397 279 I CB -0.987 36.839 38.000 -0.291 0.000 1.072 279 I HN -0.379 7.524 8.210 -0.381 0.079 0.417 280 L N -1.179 119.953 121.223 -0.153 0.000 2.131 280 L HA -0.402 nan 4.340 nan 0.000 0.210 280 L C 1.891 178.676 176.870 -0.143 0.000 1.092 280 L CA 3.132 57.919 54.840 -0.090 0.000 0.759 280 L CB -0.448 41.578 42.059 -0.057 0.000 0.903 280 L HN 0.194 8.149 8.230 -0.160 0.179 0.435 281 E N -2.545 117.533 120.200 -0.204 0.000 2.274 281 E HA -0.205 nan 4.350 nan 0.000 0.194 281 E C 1.690 178.071 176.600 -0.365 0.000 0.996 281 E CA 2.277 58.557 56.400 -0.199 0.000 0.840 281 E CB -0.273 29.376 29.700 -0.085 0.000 0.772 281 E HN 0.014 8.233 8.360 -0.216 0.011 0.491 282 M N -1.401 117.799 119.600 -0.668 0.000 2.435 282 M HA -0.026 nan 4.480 nan 0.000 0.265 282 M C 1.963 177.713 176.300 -0.916 0.000 1.104 282 M CA 2.350 57.005 55.300 -1.076 0.000 1.140 282 M CB 0.728 32.298 32.600 -1.717 0.000 1.372 282 M HN -0.836 6.953 8.290 -0.610 0.135 0.456 283 V N -0.358 119.285 119.914 -0.451 0.000 2.913 283 V HA -0.276 nan 4.120 nan 0.000 0.260 283 V C 0.633 176.732 176.094 0.007 0.000 1.098 283 V CA 2.810 65.130 62.300 0.033 0.000 1.121 283 V CB -1.136 30.779 31.823 0.153 0.000 0.714 283 V HN -0.360 7.593 8.190 -0.395 0.000 0.487 284 K N -4.071 116.280 120.400 -0.082 0.000 2.360 284 K HA -0.193 nan 4.320 nan 0.000 0.201 284 K C -0.360 176.235 176.600 -0.009 0.000 1.046 284 K CA 1.088 57.354 56.287 -0.035 0.000 0.945 284 K CB -0.419 32.052 32.500 -0.049 0.000 0.750 284 K HN -0.466 7.637 8.250 -0.166 0.048 0.464 285 D N -0.429 119.963 120.400 -0.014 0.000 2.295 285 D HA 0.048 nan 4.640 nan 0.000 0.248 285 D C 0.409 176.772 176.300 0.105 0.000 1.154 285 D CA -0.718 53.307 54.000 0.042 0.000 0.857 285 D CB 1.246 42.071 40.800 0.041 0.000 1.117 285 D HN -0.695 7.468 8.370 -0.080 0.159 0.468 286 K N 5.602 126.048 120.400 0.076 0.000 2.281 286 K HA -0.228 nan 4.320 nan 0.000 0.203 286 K C 0.805 177.456 176.600 0.085 0.000 1.046 286 K CA 2.311 58.641 56.287 0.071 0.000 0.938 286 K CB -0.488 32.038 32.500 0.044 0.000 0.737 286 K HN 0.597 8.880 8.250 0.055 0.000 0.458 287 N N -3.286 115.479 118.700 0.107 0.000 2.205 287 N HA 0.242 nan 4.740 nan 0.000 0.201 287 N C -0.022 175.577 175.510 0.148 0.000 1.128 287 N CA -1.199 51.909 53.050 0.098 0.000 0.867 287 N CB 1.760 40.294 38.487 0.077 0.000 0.996 287 N HN -0.186 8.583 8.380 0.115 -0.321 0.503 288 F N 3.673 123.645 119.950 0.037 0.000 2.008 288 F HA -0.450 nan 4.527 nan 0.000 0.297 288 F C 0.729 176.571 175.800 0.069 0.000 1.156 288 F CA 4.063 62.101 58.000 0.063 0.000 1.191 288 F CB -0.070 38.965 39.000 0.058 0.000 0.955 288 F HN -0.286 8.031 8.300 0.311 0.170 0.497 289 L N -3.260 117.873 121.223 -0.150 0.000 2.043 289 L HA -0.486 nan 4.340 nan 0.000 0.212 289 L C 2.218 178.951 176.870 -0.229 0.000 1.075 289 L CA 3.390 58.046 54.840 -0.307 0.000 0.752 289 L CB -0.943 41.026 42.059 -0.150 0.000 0.891 289 L HN 0.222 8.544 8.230 0.153 0.000 0.432 290 D N -1.094 119.241 120.400 -0.109 0.000 2.144 290 D HA -0.266 nan 4.640 nan 0.000 0.199 290 D C 2.755 179.007 176.300 -0.080 0.000 0.984 290 D CA 3.613 57.562 54.000 -0.085 0.000 0.834 290 D CB -0.095 40.684 40.800 -0.035 0.000 0.955 290 D HN -0.271 8.056 8.370 -0.050 0.013 0.465 291 V N 1.164 121.046 119.914 -0.052 0.000 2.379 291 V HA -0.239 nan 4.120 nan 0.000 0.245 291 V C 2.347 178.415 176.094 -0.042 0.000 1.044 291 V CA 4.039 66.332 62.300 -0.013 0.000 1.036 291 V CB -0.314 31.544 31.823 0.059 0.000 0.664 291 V HN 0.317 8.397 8.190 -0.037 0.087 0.453 292 V N 0.286 120.116 119.914 -0.140 0.000 2.453 292 V HA -0.429 nan 4.120 nan 0.000 0.252 292 V C 2.090 178.053 176.094 -0.218 0.000 1.068 292 V CA 4.000 66.189 62.300 -0.185 0.000 1.070 292 V CB -1.450 30.089 31.823 -0.474 0.000 0.664 292 V HN 0.258 8.323 8.190 -0.210 0.000 0.461 293 S N -1.413 114.139 115.700 -0.248 0.000 2.595 293 S HA -0.182 nan 4.470 nan 0.000 0.235 293 S C 1.020 175.521 174.600 -0.165 0.000 0.974 293 S CA 2.937 60.977 58.200 -0.265 0.000 0.942 293 S CB -0.513 62.544 63.200 -0.238 0.000 0.766 293 S HN -0.116 8.035 8.310 -0.237 0.016 0.536 294 K N -1.325 119.034 120.400 -0.070 0.000 2.477 294 K HA 0.247 nan 4.320 nan 0.000 0.208 294 K C -0.604 176.048 176.600 0.086 0.000 1.117 294 K CA -0.453 55.832 56.287 -0.004 0.000 1.039 294 K CB 1.810 34.308 32.500 -0.003 0.000 0.937 294 K HN -0.202 7.811 8.250 -0.057 0.203 0.570 295 T N -1.605 113.045 114.554 0.159 0.000 2.847 295 T HA 0.281 nan 4.350 nan 0.000 0.279 295 T C -0.066 174.887 174.700 0.422 0.000 0.984 295 T CA -1.465 60.793 62.100 0.263 0.000 0.988 295 T CB 2.251 71.317 68.868 0.329 0.000 1.040 295 T HN -0.577 7.613 8.240 0.119 0.122 0.528 296 T N -2.141 112.597 114.554 0.306 0.000 2.912 296 T HA 0.365 nan 4.350 nan 0.000 0.280 296 T C 0.259 174.938 174.700 -0.035 0.000 0.989 296 T CA -1.363 60.919 62.100 0.303 0.000 0.995 296 T CB 2.195 71.162 68.868 0.165 0.000 1.077 296 T HN -0.195 8.431 8.240 0.201 -0.265 0.531 297 F N 0.864 120.323 119.950 -0.819 0.000 2.269 297 F HA -0.287 nan 4.527 nan 0.000 0.301 297 F C 0.442 175.984 175.800 -0.430 0.000 1.082 297 F CA 2.779 59.969 58.000 -1.350 0.000 1.360 297 F CB 0.026 38.169 39.000 -1.428 0.000 1.041 297 F HN 0.258 8.316 8.300 -0.403 0.000 0.512 298 D N -2.205 118.043 120.400 -0.253 0.000 2.194 298 D HA -0.178 nan 4.640 nan 0.000 0.204 298 D C 2.711 178.932 176.300 -0.131 0.000 0.964 298 D CA 4.002 57.904 54.000 -0.162 0.000 0.846 298 D CB -0.745 40.071 40.800 0.026 0.000 0.962 298 D HN 0.304 8.595 8.370 -0.096 0.021 0.490 299 E N 0.765 120.931 120.200 -0.057 0.000 2.106 299 E HA -0.295 nan 4.350 nan 0.000 0.192 299 E C 2.156 178.753 176.600 -0.005 0.000 0.984 299 E CA 2.716 59.122 56.400 0.010 0.000 0.806 299 E CB -0.023 29.725 29.700 0.080 0.000 0.750 299 E HN -0.674 7.667 8.360 -0.032 0.000 0.458 300 F N 1.508 121.332 119.950 -0.211 0.000 2.060 300 F HA -0.310 nan 4.527 nan 0.000 0.295 300 F C 1.404 177.049 175.800 -0.259 0.000 1.120 300 F CA 2.824 60.713 58.000 -0.186 0.000 1.205 300 F CB 0.247 39.138 39.000 -0.181 0.000 0.986 300 F HN -0.065 8.135 8.300 -0.033 0.080 0.470 301 L N -1.793 118.935 121.223 -0.826 0.000 2.081 301 L HA -0.488 nan 4.340 nan 0.000 0.212 301 L C 1.847 178.423 176.870 -0.490 0.000 1.080 301 L CA 3.146 57.534 54.840 -0.753 0.000 0.754 301 L CB -0.537 41.141 42.059 -0.635 0.000 0.893 301 L HN 0.245 7.922 8.230 -0.921 0.000 0.433 302 S N -0.148 115.366 115.700 -0.310 0.000 2.371 302 S HA -0.274 nan 4.470 nan 0.000 0.224 302 S C 2.232 176.724 174.600 -0.181 0.000 1.029 302 S CA 4.428 62.501 58.200 -0.211 0.000 0.978 302 S CB -0.350 62.828 63.200 -0.037 0.000 0.833 302 S HN -0.546 7.510 8.310 -0.261 0.098 0.466 303 I N 1.742 122.228 120.570 -0.139 0.000 2.335 303 I HA -0.460 nan 4.170 nan 0.000 0.251 303 I C 1.385 177.454 176.117 -0.081 0.000 1.129 303 I CA 4.312 65.587 61.300 -0.041 0.000 1.402 303 I CB -0.179 37.875 38.000 0.090 0.000 1.069 303 I HN -0.110 7.926 8.210 -0.150 0.084 0.424 304 V N -0.145 119.620 119.914 -0.248 0.000 2.591 304 V HA -0.281 nan 4.120 nan 0.000 0.249 304 V C 1.948 178.034 176.094 -0.014 0.000 1.053 304 V CA 4.300 66.485 62.300 -0.191 0.000 1.068 304 V CB -0.971 30.620 31.823 -0.386 0.000 0.689 304 V HN -0.145 7.683 8.190 -0.412 0.115 0.462 305 V N 0.645 120.498 119.914 -0.101 0.000 2.488 305 V HA -0.420 nan 4.120 nan 0.000 0.246 305 V C 1.723 177.794 176.094 -0.038 0.000 1.046 305 V CA 4.100 66.346 62.300 -0.090 0.000 1.053 305 V CB -1.193 30.283 31.823 -0.579 0.000 0.679 305 V HN -0.301 7.639 8.190 -0.248 0.101 0.458 306 D N 0.179 120.550 120.400 -0.048 0.000 2.123 306 D HA -0.337 nan 4.640 nan 0.000 0.196 306 D C 1.863 178.169 176.300 0.010 0.000 0.992 306 D CA 4.071 58.066 54.000 -0.009 0.000 0.833 306 D CB -0.473 40.330 40.800 0.005 0.000 0.954 306 D HN 0.163 8.480 8.370 -0.088 0.000 0.455 307 H N 0.329 119.364 119.070 -0.059 0.000 2.299 307 H HA -0.206 nan 4.556 nan 0.000 0.302 307 H C 2.966 178.262 175.328 -0.054 0.000 1.078 307 H CA 3.557 59.560 56.048 -0.075 0.000 1.323 307 H CB 0.372 30.055 29.762 -0.133 0.000 1.381 307 H HN -0.563 7.778 8.280 0.101 0.000 0.498 308 V N -0.073 119.835 119.914 -0.009 0.000 2.392 308 V HA -0.461 nan 4.120 nan 0.000 0.249 308 V C 1.699 177.777 176.094 -0.025 0.000 1.059 308 V CA 4.104 66.402 62.300 -0.005 0.000 1.051 308 V CB -0.916 31.024 31.823 0.194 0.000 0.658 308 V HN -0.109 8.151 8.190 0.116 0.000 0.455 309 K N -3.101 117.297 120.400 -0.004 0.000 2.362 309 K HA -0.130 nan 4.320 nan 0.000 0.200 309 K C -0.062 176.504 176.600 -0.057 0.000 1.046 309 K CA 1.884 58.166 56.287 -0.009 0.000 0.952 309 K CB -0.086 32.415 32.500 0.002 0.000 0.753 309 K HN 0.032 8.278 8.250 0.014 0.012 0.466 310 S N 0.000 115.624 115.700 -0.126 0.000 2.498 310 S HA 0.000 nan 4.470 nan 0.000 0.327 310 S CA 0.000 58.110 58.200 -0.150 0.000 1.107 310 S CB 0.000 63.130 63.200 -0.117 0.000 0.593 310 S HN 0.000 8.013 8.310 -0.169 0.195 0.517