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 1rqc_1_G DATA FIRST_RESID 66 DATA SEQUENCE KIVKYPDPIL RRRSEEVTNF DDNLKRVVRK XFDIXYESKG IGLSAPQVNI DATA SEQUENCE SKRIIVWNAL YEKRKEENER IFINPSIVEQ SLVKLKLIEG CLSFPGIEGK DATA SEQUENCE VERPSIVSIS YYDINGYKHL KILKGIHSRI FQHEFDHLNG TLFIDKXTQV DATA SEQUENCE DKKKVRPKLN ELIRDYKATH S 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 66 K HA 0.000 nan 4.320 nan 0.000 0.191 66 K C 0.000 176.576 176.600 -0.040 0.000 0.988 66 K CA 0.000 56.271 56.287 -0.027 0.000 0.838 66 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 67 I N 4.780 125.326 120.570 -0.040 0.000 2.396 67 I HA 0.408 4.578 4.170 0.000 0.000 0.289 67 I C -0.100 175.981 176.117 -0.059 0.000 1.056 67 I CA -0.452 60.814 61.300 -0.056 0.000 1.365 67 I CB 0.691 38.660 38.000 -0.051 0.000 1.407 67 I HN 0.429 nan 8.210 nan 0.000 0.509 68 V N 5.514 125.381 119.914 -0.079 0.000 2.863 68 V HA 0.592 4.712 4.120 0.000 0.000 0.307 68 V C -0.353 175.679 176.094 -0.104 0.000 1.061 68 V CA -0.474 61.778 62.300 -0.080 0.000 1.024 68 V CB 1.420 33.192 31.823 -0.086 0.000 1.049 68 V HN 0.817 nan 8.190 nan 0.000 0.471 69 K N 2.578 122.912 120.400 -0.109 0.000 2.340 69 K HA 0.433 4.753 4.320 0.000 0.000 0.244 69 K C -1.301 175.160 176.600 -0.232 0.000 0.973 69 K CA -0.770 55.423 56.287 -0.156 0.000 0.828 69 K CB 2.216 34.660 32.500 -0.093 0.000 1.226 69 K HN 0.839 nan 8.250 nan 0.000 0.437 70 Y N 3.307 123.288 120.300 -0.532 0.000 2.497 70 Y HA 0.101 4.652 4.550 0.000 0.000 0.334 70 Y C -1.970 173.689 175.900 -0.401 0.000 1.199 70 Y CA -1.040 56.732 58.100 -0.546 0.000 1.425 70 Y CB 0.789 38.660 38.460 -0.983 0.000 1.291 70 Y HN 0.353 nan 8.280 nan 0.000 0.562 71 P HA 0.090 nan 4.420 nan 0.000 0.206 71 P C -1.118 175.612 177.300 -0.951 0.000 1.867 71 P CA -0.259 62.143 63.100 -1.163 0.000 0.991 71 P CB 0.145 31.055 31.700 -1.317 0.000 1.822 72 D N 2.098 122.026 120.400 -0.786 0.000 2.458 72 D HA 0.017 4.657 4.640 0.000 0.000 0.243 72 D C -1.399 174.710 176.300 -0.318 0.000 1.146 72 D CA -1.295 52.353 54.000 -0.587 0.000 0.877 72 D CB 1.282 41.914 40.800 -0.279 0.000 1.176 72 D HN 0.076 nan 8.370 nan 0.000 0.461 73 P HA 0.014 nan 4.420 nan 0.000 0.233 73 P C 1.489 178.750 177.300 -0.065 0.000 1.167 73 P CA 0.137 63.173 63.100 -0.106 0.000 0.770 73 P CB 0.224 31.901 31.700 -0.039 0.000 0.837 74 I N -0.904 119.626 120.570 -0.067 0.000 2.286 74 I HA -0.220 3.950 4.170 0.000 0.000 0.248 74 I C 1.596 177.684 176.117 -0.049 0.000 1.115 74 I CA 1.360 62.629 61.300 -0.052 0.000 1.392 74 I CB -0.316 37.650 38.000 -0.056 0.000 1.065 74 I HN -0.162 nan 8.210 nan 0.000 0.418 75 L N 0.395 121.584 121.223 -0.056 0.000 2.362 75 L HA -0.066 4.274 4.340 0.000 0.000 0.219 75 L C 2.067 178.954 176.870 0.029 0.000 1.134 75 L CA 1.405 56.238 54.840 -0.011 0.000 0.807 75 L CB -0.987 41.076 42.059 0.007 0.000 0.927 75 L HN 0.201 nan 8.230 nan 0.000 0.447 76 R N -1.165 119.335 120.500 -0.000 0.000 2.334 76 R HA 0.203 4.543 4.340 0.000 0.000 0.212 76 R C 0.743 177.039 176.300 -0.006 0.000 0.897 76 R CA 0.046 56.152 56.100 0.009 0.000 1.056 76 R CB 0.059 30.359 30.300 0.000 0.000 1.046 76 R HN 0.298 nan 8.270 nan 0.000 0.513 77 R N 0.622 121.112 120.500 -0.016 0.000 2.652 77 R HA 0.228 4.568 4.340 0.000 0.000 0.271 77 R C 0.266 176.549 176.300 -0.029 0.000 1.129 77 R CA -0.400 55.687 56.100 -0.022 0.000 1.200 77 R CB 0.733 31.018 30.300 -0.024 0.000 1.146 77 R HN -0.151 nan 8.270 nan 0.000 0.581 78 R N 0.459 120.940 120.500 -0.031 0.000 2.265 78 R HA 0.178 4.518 4.340 0.000 0.000 0.319 78 R C -0.688 175.587 176.300 -0.041 0.000 1.006 78 R CA -0.117 55.958 56.100 -0.042 0.000 0.880 78 R CB 1.167 31.446 30.300 -0.035 0.000 1.077 78 R HN 0.512 nan 8.270 nan 0.000 0.454 79 S N 2.424 118.093 115.700 -0.052 0.000 2.593 79 S HA 0.098 4.568 4.470 0.000 0.000 0.269 79 S C -0.450 174.130 174.600 -0.033 0.000 1.334 79 S CA -0.349 57.824 58.200 -0.046 0.000 1.015 79 S CB 0.935 64.103 63.200 -0.053 0.000 0.912 79 S HN 0.540 nan 8.310 nan 0.000 0.541 80 E N 0.957 121.140 120.200 -0.029 0.000 2.202 80 E HA 0.222 4.572 4.350 0.000 0.000 0.272 80 E C -0.726 175.863 176.600 -0.018 0.000 0.951 80 E CA -0.612 55.775 56.400 -0.021 0.000 0.813 80 E CB 1.183 30.867 29.700 -0.026 0.000 1.151 80 E HN 0.522 nan 8.360 nan 0.000 0.398 81 E N 0.990 121.188 120.200 -0.004 0.000 2.502 81 E HA -0.039 4.311 4.350 0.000 0.000 0.261 81 E C -0.768 175.799 176.600 -0.054 0.000 0.974 81 E CA 0.076 56.474 56.400 -0.004 0.000 0.936 81 E CB 0.615 30.320 29.700 0.009 0.000 0.926 81 E HN 0.119 nan 8.360 nan 0.000 0.459 82 V N 3.786 123.642 119.914 -0.096 0.000 2.637 82 V HA -0.003 4.117 4.120 0.000 0.000 0.296 82 V C 1.280 177.231 176.094 -0.239 0.000 1.046 82 V CA 1.099 63.270 62.300 -0.215 0.000 1.066 82 V CB 1.328 32.946 31.823 -0.342 0.000 0.968 82 V HN 1.033 nan 8.190 nan 0.000 0.483 83 T N 0.394 114.816 114.554 -0.219 0.000 2.955 83 T HA 0.209 4.559 4.350 0.000 0.000 0.251 83 T C 0.518 175.158 174.700 -0.101 0.000 1.002 83 T CA -0.216 61.819 62.100 -0.109 0.000 0.970 83 T CB 0.169 69.011 68.868 -0.044 0.000 1.091 83 T HN 0.517 nan 8.240 nan 0.000 0.495 84 N N 1.487 120.049 118.700 -0.230 0.000 2.446 84 N HA 0.404 5.144 4.740 0.000 0.000 0.265 84 N C -1.835 173.506 175.510 -0.282 0.000 0.975 84 N CA -0.385 52.585 53.050 -0.134 0.000 0.928 84 N CB 1.360 39.801 38.487 -0.077 0.000 1.160 84 N HN 0.185 nan 8.380 nan 0.000 0.495 85 F N 2.189 122.105 119.950 -0.055 0.000 2.291 85 F HA 0.252 4.779 4.527 0.000 0.000 0.368 85 F C 0.588 176.359 175.800 -0.049 0.000 1.085 85 F CA -0.758 57.210 58.000 -0.054 0.000 1.165 85 F CB 0.364 39.314 39.000 -0.083 0.000 1.429 85 F HN 0.411 nan 8.300 nan 0.000 0.503 86 D N -0.866 119.578 120.400 0.073 0.000 3.816 86 D HA 0.238 4.878 4.640 0.000 0.000 0.272 86 D C 0.374 176.692 176.300 0.031 0.000 1.509 86 D CA -0.317 53.711 54.000 0.046 0.000 1.003 86 D CB 0.282 41.094 40.800 0.021 0.000 1.333 86 D HN -0.016 nan 8.370 nan 0.000 0.648 87 D N -1.022 119.388 120.400 0.018 0.000 2.290 87 D HA -0.015 4.625 4.640 0.000 0.000 0.224 87 D C 1.544 177.848 176.300 0.006 0.000 0.967 87 D CA 0.969 54.979 54.000 0.016 0.000 0.893 87 D CB -0.722 40.086 40.800 0.015 0.000 1.037 87 D HN 0.447 nan 8.370 nan 0.000 0.477 88 N N 0.888 119.585 118.700 -0.005 0.000 2.111 88 N HA -0.212 4.528 4.740 0.000 0.000 0.197 88 N C 1.773 177.269 175.510 -0.022 0.000 1.011 88 N CA 1.127 54.167 53.050 -0.015 0.000 0.880 88 N CB -0.380 38.091 38.487 -0.026 0.000 1.031 88 N HN 0.138 nan 8.380 nan 0.000 0.444 89 L N 0.010 121.214 121.223 -0.032 0.000 2.017 89 L HA -0.146 4.194 4.340 0.000 0.000 0.208 89 L C 2.093 178.961 176.870 -0.004 0.000 1.073 89 L CA 1.492 56.307 54.840 -0.041 0.000 0.745 89 L CB -0.291 41.725 42.059 -0.072 0.000 0.894 89 L HN 0.290 nan 8.230 nan 0.000 0.432 90 K N -0.676 119.737 120.400 0.021 0.000 2.147 90 K HA -0.214 4.106 4.320 0.000 0.000 0.205 90 K C 2.157 178.785 176.600 0.047 0.000 1.049 90 K CA 1.247 57.561 56.287 0.045 0.000 0.936 90 K CB -0.121 32.408 32.500 0.048 0.000 0.722 90 K HN 0.234 nan 8.250 nan 0.000 0.446 91 R N 0.478 120.995 120.500 0.028 0.000 2.073 91 R HA -0.056 4.284 4.340 0.000 0.000 0.229 91 R C 2.229 178.543 176.300 0.023 0.000 1.120 91 R CA 0.795 56.912 56.100 0.028 0.000 0.967 91 R CB -0.176 30.134 30.300 0.016 0.000 0.862 91 R HN -0.034 nan 8.270 nan 0.000 0.436 92 V N 0.056 119.972 119.914 0.003 0.000 2.261 92 V HA -0.242 3.878 4.120 0.000 0.000 0.246 92 V C 2.174 178.258 176.094 -0.017 0.000 1.047 92 V CA 1.756 64.046 62.300 -0.016 0.000 1.015 92 V CB -0.333 31.468 31.823 -0.038 0.000 0.642 92 V HN 0.154 nan 8.190 nan 0.000 0.446 93 V N -0.243 119.670 119.914 -0.002 0.000 2.568 93 V HA -0.277 3.843 4.120 0.000 0.000 0.253 93 V C 2.550 178.704 176.094 0.100 0.000 1.072 93 V CA 2.243 64.544 62.300 0.002 0.000 1.084 93 V CB -0.822 31.038 31.823 0.061 0.000 0.676 93 V HN 0.434 nan 8.190 nan 0.000 0.469 94 R N 0.229 120.806 120.500 0.129 0.000 2.062 94 R HA 0.017 4.357 4.340 0.000 0.000 0.226 94 R C 1.399 177.772 176.300 0.121 0.000 1.125 94 R CA 0.776 56.983 56.100 0.179 0.000 0.966 94 R CB -0.233 30.144 30.300 0.129 0.000 0.861 94 R HN 0.222 nan 8.270 nan 0.000 0.433 98 D N 1.924 122.442 120.400 0.196 0.000 2.205 98 D HA -0.164 4.476 4.640 0.000 0.000 0.190 98 D C 1.365 177.739 176.300 0.123 0.000 1.002 98 D CA 1.666 55.785 54.000 0.198 0.000 0.848 98 D CB -0.458 40.424 40.800 0.135 0.000 0.975 98 D HN 0.071 nan 8.370 nan 0.000 0.449 102 E N 0.889 121.222 120.200 0.223 0.000 2.038 102 E HA -0.140 4.210 4.350 0.000 0.000 0.195 102 E C 1.049 177.707 176.600 0.097 0.000 1.000 102 E CA 2.012 58.493 56.400 0.134 0.000 0.803 102 E CB -0.028 29.727 29.700 0.092 0.000 0.750 102 E HN 0.279 nan 8.360 nan 0.000 0.448 103 S N 0.722 116.458 115.700 0.060 0.000 2.754 103 S HA 0.064 4.534 4.470 0.000 0.000 0.223 103 S C -0.247 174.360 174.600 0.012 0.000 0.951 103 S CA 0.104 58.319 58.200 0.024 0.000 0.954 103 S CB 0.004 63.198 63.200 -0.010 0.000 0.780 103 S HN 0.239 nan 8.310 nan 0.000 0.509 104 K N 0.566 121.004 120.400 0.062 0.000 3.071 104 K HA -0.156 4.164 4.320 0.000 0.000 0.262 104 K C 0.395 176.860 176.600 -0.225 0.000 0.977 104 K CA 0.599 56.943 56.287 0.094 0.000 0.721 104 K CB -2.307 30.296 32.500 0.172 0.000 1.293 104 K HN 0.532 nan 8.250 nan 0.000 0.475 105 G N 0.094 108.641 108.800 -0.421 0.000 2.454 105 G HA2 0.570 4.530 3.960 0.000 0.000 0.329 105 G HA3 0.570 4.530 3.960 0.000 0.000 0.329 105 G C 0.656 175.042 174.900 -0.856 0.000 1.177 105 G CA -0.707 44.069 45.100 -0.541 0.000 0.951 105 G HN 0.136 nan 8.290 nan 0.000 0.485 106 I N -0.032 120.177 120.570 -0.601 0.000 2.400 106 I HA 0.348 4.518 4.170 0.000 0.000 0.248 106 I C 1.202 177.286 176.117 -0.054 0.000 1.109 106 I CA 1.106 62.210 61.300 -0.326 0.000 1.425 106 I CB 0.140 38.056 38.000 -0.140 0.000 1.094 106 I HN 0.560 nan 8.210 nan 0.000 0.425 107 G N -0.065 108.682 108.800 -0.088 0.000 2.642 107 G HA2 0.595 4.555 3.960 0.000 0.000 0.293 107 G HA3 0.595 4.555 3.960 0.000 0.000 0.293 107 G C -2.130 172.751 174.900 -0.031 0.000 1.341 107 G CA -0.405 44.729 45.100 0.057 0.000 0.916 107 G HN 0.094 nan 8.290 nan 0.000 0.474 108 L N 0.397 121.608 121.223 -0.020 0.000 2.424 108 L HA 0.832 5.172 4.340 0.000 0.000 0.258 108 L C -0.091 176.738 176.870 -0.069 0.000 0.995 108 L CA -0.536 54.251 54.840 -0.088 0.000 0.821 108 L CB 2.369 44.324 42.059 -0.173 0.000 1.383 108 L HN 0.853 nan 8.230 nan 0.000 0.410 109 S N 2.394 118.035 115.700 -0.099 0.000 2.532 109 S HA 0.776 5.246 4.470 0.000 0.000 0.301 109 S C 0.898 175.415 174.600 -0.138 0.000 1.083 109 S CA -0.086 58.058 58.200 -0.093 0.000 1.025 109 S CB 1.674 64.849 63.200 -0.042 0.000 1.056 109 S HN 1.138 nan 8.310 nan 0.000 0.494 110 A N 2.596 125.351 122.820 -0.107 0.000 1.917 110 A HA 0.075 4.395 4.320 0.000 0.000 0.219 110 A C -0.621 176.895 177.584 -0.112 0.000 1.182 110 A CA 1.784 53.757 52.037 -0.106 0.000 0.633 110 A CB -2.206 16.745 19.000 -0.082 0.000 0.819 110 A HN 0.743 nan 8.150 nan 0.000 0.448 111 P HA -0.167 nan 4.420 nan 0.000 0.220 111 P C 1.229 178.434 177.300 -0.159 0.000 1.144 111 P CA 1.343 64.371 63.100 -0.120 0.000 0.800 111 P CB -0.089 31.544 31.700 -0.111 0.000 0.772 112 Q N -0.939 118.735 119.800 -0.210 0.000 2.424 112 Q HA 0.032 4.372 4.340 0.000 0.000 0.204 112 Q C 0.932 176.841 176.000 -0.152 0.000 0.933 112 Q CA 0.612 56.277 55.803 -0.231 0.000 0.929 112 Q CB 0.196 28.746 28.738 -0.314 0.000 1.037 112 Q HN 0.209 nan 8.270 nan 0.000 0.511 113 V N -2.455 117.383 119.914 -0.126 0.000 2.940 113 V HA 0.291 4.411 4.120 0.000 0.000 0.366 113 V C 0.129 176.176 176.094 -0.079 0.000 1.353 113 V CA -0.337 61.907 62.300 -0.094 0.000 1.232 113 V CB -0.279 31.492 31.823 -0.087 0.000 1.278 113 V HN 0.402 nan 8.190 nan 0.000 0.546 114 N N 0.634 119.284 118.700 -0.082 0.000 2.776 114 N HA -0.157 4.583 4.740 0.000 0.000 0.249 114 N C -0.363 175.111 175.510 -0.060 0.000 1.111 114 N CA 0.796 53.806 53.050 -0.066 0.000 0.711 114 N CB -0.530 37.925 38.487 -0.053 0.000 1.065 114 N HN 0.702 nan 8.380 nan 0.000 0.556 115 I N 1.099 121.628 120.570 -0.068 0.000 2.420 115 I HA 0.056 4.226 4.170 0.000 0.000 0.282 115 I C 0.699 176.778 176.117 -0.063 0.000 1.019 115 I CA -0.248 61.015 61.300 -0.062 0.000 1.130 115 I CB 1.646 39.607 38.000 -0.065 0.000 1.262 115 I HN -0.050 nan 8.210 nan 0.000 0.454 116 S N 5.238 120.906 115.700 -0.054 0.000 3.593 116 S HA 0.120 4.590 4.470 0.000 0.000 0.224 116 S C 0.158 174.729 174.600 -0.050 0.000 1.333 116 S CA 0.070 58.240 58.200 -0.050 0.000 1.164 116 S CB -0.857 62.318 63.200 -0.042 0.000 1.281 116 S HN 0.272 nan 8.310 nan 0.000 0.457 117 K N 1.536 121.904 120.400 -0.055 0.000 2.259 117 K HA 0.352 4.672 4.320 0.000 0.000 0.249 117 K C -0.052 176.524 176.600 -0.040 0.000 0.942 117 K CA -0.769 55.486 56.287 -0.053 0.000 0.816 117 K CB 0.995 33.455 32.500 -0.068 0.000 1.155 117 K HN 0.204 nan 8.250 nan 0.000 0.428 118 R N 2.683 123.171 120.500 -0.020 0.000 4.154 118 R HA 0.242 4.582 4.340 0.000 0.000 0.186 118 R C -0.053 176.275 176.300 0.047 0.000 1.750 118 R CA 0.121 56.232 56.100 0.017 0.000 1.431 118 R CB -0.790 29.546 30.300 0.061 0.000 1.383 118 R HN 0.365 nan 8.270 nan 0.000 0.788 119 I N 1.443 122.022 120.570 0.014 0.000 2.646 119 I HA 0.488 4.658 4.170 0.000 0.000 0.299 119 I C -0.094 176.034 176.117 0.019 0.000 1.036 119 I CA -0.920 60.397 61.300 0.028 0.000 1.074 119 I CB 2.193 40.180 38.000 -0.023 0.000 1.258 119 I HN 0.176 nan 8.210 nan 0.000 0.430 120 I N 5.482 126.087 120.570 0.058 0.000 2.607 120 I HA 0.479 4.650 4.170 0.000 0.000 0.290 120 I C -0.913 175.243 176.117 0.065 0.000 1.129 120 I CA -0.711 60.630 61.300 0.067 0.000 1.042 120 I CB 2.375 40.444 38.000 0.114 0.000 1.242 120 I HN 0.351 nan 8.210 nan 0.000 0.421 121 V N 2.852 122.748 119.914 -0.030 0.000 3.141 121 V HA 0.883 5.003 4.120 0.000 0.000 0.312 121 V C -1.602 174.586 176.094 0.156 0.000 1.157 121 V CA -0.509 61.719 62.300 -0.120 0.000 1.041 121 V CB 2.049 33.401 31.823 -0.784 0.000 1.071 121 V HN 1.008 nan 8.190 nan 0.000 0.441 122 W N 0.612 122.009 121.300 0.163 0.000 2.986 122 W HA 0.779 5.439 4.660 0.000 0.000 0.345 122 W C -2.215 174.528 176.519 0.374 0.000 1.191 122 W CA -0.692 56.780 57.345 0.212 0.000 1.170 122 W CB 1.068 30.615 29.460 0.144 0.000 1.438 122 W HN 0.842 nan 8.180 nan 0.000 0.567 123 N N 0.605 119.729 118.700 0.706 0.000 2.572 123 N HA 0.423 5.163 4.740 0.000 0.000 0.287 123 N C 0.140 175.980 175.510 0.549 0.000 1.136 123 N CA 0.210 53.612 53.050 0.586 0.000 0.900 123 N CB 2.026 40.817 38.487 0.505 0.000 1.484 123 N HN 0.948 nan 8.380 nan 0.000 0.526 124 A N 3.318 126.426 122.820 0.479 0.000 2.015 124 A HA 0.094 4.414 4.320 0.000 0.000 0.219 124 A C 0.824 178.536 177.584 0.214 0.000 1.163 124 A CA 0.953 53.157 52.037 0.278 0.000 0.646 124 A CB -0.189 18.892 19.000 0.134 0.000 0.806 124 A HN 0.596 nan 8.150 nan 0.000 0.448 125 L N 0.488 121.832 121.223 0.202 0.000 2.843 125 L HA 0.227 4.567 4.340 0.000 0.000 0.234 125 L C 0.744 177.669 176.870 0.092 0.000 1.264 125 L CA -0.559 54.319 54.840 0.062 0.000 1.052 125 L CB -0.112 41.974 42.059 0.046 0.000 1.372 125 L HN 0.598 nan 8.230 nan 0.000 0.466 126 Y N -1.249 119.163 120.300 0.187 0.000 2.439 126 Y HA 0.011 4.561 4.550 0.000 0.000 0.292 126 Y C 1.880 177.875 175.900 0.158 0.000 1.130 126 Y CA 0.173 58.442 58.100 0.282 0.000 1.254 126 Y CB -0.317 38.344 38.460 0.335 0.000 1.000 126 Y HN 0.313 nan 8.280 nan 0.000 0.554 127 E N 1.743 121.640 120.200 -0.506 0.000 2.097 127 E HA -0.196 4.154 4.350 0.000 0.000 0.196 127 E C 0.814 177.339 176.600 -0.124 0.000 1.000 127 E CA 1.639 57.861 56.400 -0.297 0.000 0.804 127 E CB -0.262 29.241 29.700 -0.328 0.000 0.740 127 E HN 0.613 nan 8.360 nan 0.000 0.454 128 K N 0.948 121.279 120.400 -0.115 0.000 2.699 128 K HA 0.166 4.486 4.320 0.000 0.000 0.210 128 K C -0.706 175.815 176.600 -0.132 0.000 1.076 128 K CA -0.329 55.897 56.287 -0.102 0.000 1.109 128 K CB 0.492 32.946 32.500 -0.075 0.000 0.862 128 K HN -0.018 nan 8.250 nan 0.000 0.470 129 R N 1.888 122.251 120.500 -0.227 0.000 3.000 129 R HA -0.209 4.131 4.340 0.000 0.000 0.203 129 R C -0.444 175.728 176.300 -0.212 0.000 0.857 129 R CA 0.871 56.719 56.100 -0.421 0.000 0.937 129 R CB -0.267 29.484 30.300 -0.914 0.000 0.974 129 R HN 0.102 nan 8.270 nan 0.000 0.369 130 K N 1.768 122.092 120.400 -0.126 0.000 2.545 130 K HA 0.012 4.332 4.320 0.000 0.000 0.291 130 K C -0.755 175.808 176.600 -0.062 0.000 1.093 130 K CA -0.426 55.814 56.287 -0.079 0.000 1.012 130 K CB 1.168 33.641 32.500 -0.046 0.000 1.354 130 K HN 0.691 nan 8.250 nan 0.000 0.460 131 E N 2.058 122.209 120.200 -0.082 0.000 2.468 131 E HA -0.112 4.238 4.350 0.000 0.000 0.263 131 E C -0.040 176.523 176.600 -0.061 0.000 1.192 131 E CA 0.253 56.594 56.400 -0.098 0.000 1.016 131 E CB 0.336 29.988 29.700 -0.080 0.000 0.980 131 E HN 0.575 nan 8.360 nan 0.000 0.467 132 E N -0.750 119.413 120.200 -0.063 0.000 3.547 132 E HA -0.281 4.069 4.350 0.000 0.000 0.300 132 E C 0.333 176.927 176.600 -0.010 0.000 0.857 132 E CA 1.434 57.812 56.400 -0.037 0.000 1.039 132 E CB -1.353 28.332 29.700 -0.025 0.000 1.524 132 E HN 0.642 nan 8.360 nan 0.000 0.457 133 N N -0.556 118.145 118.700 0.002 0.000 2.205 133 N HA 0.050 4.790 4.740 0.000 0.000 0.201 133 N C -0.541 175.022 175.510 0.088 0.000 1.128 133 N CA -0.087 53.001 53.050 0.064 0.000 0.867 133 N CB 0.525 39.062 38.487 0.083 0.000 0.996 133 N HN 0.166 nan 8.380 nan 0.000 0.503 134 E N 1.134 121.330 120.200 -0.005 0.000 2.266 134 E HA 0.274 4.624 4.350 0.000 0.000 0.277 134 E C -0.487 176.091 176.600 -0.036 0.000 1.018 134 E CA -0.226 56.160 56.400 -0.025 0.000 0.840 134 E CB 1.101 30.581 29.700 -0.367 0.000 1.082 134 E HN 0.079 nan 8.360 nan 0.000 0.395 135 R N 3.006 123.471 120.500 -0.057 0.000 2.476 135 R HA 0.463 4.804 4.340 0.000 0.000 0.305 135 R C -0.850 175.240 176.300 -0.350 0.000 0.965 135 R CA -0.747 55.135 56.100 -0.363 0.000 0.867 135 R CB 0.803 30.756 30.300 -0.578 0.000 1.176 135 R HN 0.409 nan 8.270 nan 0.000 0.447 136 I N 3.249 123.536 120.570 -0.472 0.000 2.378 136 I HA 0.379 4.549 4.170 0.000 0.000 0.291 136 I C -0.762 175.043 176.117 -0.520 0.000 0.992 136 I CA -0.502 60.641 61.300 -0.262 0.000 1.154 136 I CB 0.944 38.915 38.000 -0.048 0.000 1.315 136 I HN 0.387 nan 8.210 nan 0.000 0.448 137 F N 6.933 126.829 119.950 -0.090 0.000 2.500 137 F HA 0.539 5.066 4.527 0.000 0.000 0.349 137 F C -0.198 175.720 175.800 0.196 0.000 1.127 137 F CA -0.526 57.480 58.000 0.009 0.000 0.998 137 F CB 0.940 39.863 39.000 -0.128 0.000 1.237 137 F HN 0.168 nan 8.300 nan 0.000 0.439 138 I N 3.657 124.515 120.570 0.481 0.000 2.428 138 I HA 0.266 4.436 4.170 0.000 0.000 0.296 138 I C 0.202 176.631 176.117 0.520 0.000 0.985 138 I CA -0.443 61.104 61.300 0.412 0.000 1.260 138 I CB 0.691 38.922 38.000 0.386 0.000 1.389 138 I HN 0.493 nan 8.210 nan 0.000 0.484 139 N N 3.538 122.460 118.700 0.370 0.000 2.686 139 N HA -0.142 4.598 4.740 0.000 0.000 0.261 139 N C -2.425 173.394 175.510 0.515 0.000 1.001 139 N CA 0.289 53.567 53.050 0.379 0.000 0.764 139 N CB -1.316 37.354 38.487 0.306 0.000 0.898 139 N HN 0.347 nan 8.380 nan 0.000 0.544 140 P HA 0.393 nan 4.420 nan 0.000 0.278 140 P C -0.305 177.309 177.300 0.524 0.000 1.266 140 P CA -0.270 63.174 63.100 0.573 0.000 0.807 140 P CB 1.517 33.571 31.700 0.590 0.000 1.094 141 S N -0.253 115.656 115.700 0.349 0.000 2.541 141 S HA 0.551 5.021 4.470 0.000 0.000 0.271 141 S C -0.862 173.699 174.600 -0.064 0.000 1.133 141 S CA -0.744 57.564 58.200 0.181 0.000 0.876 141 S CB 0.570 63.903 63.200 0.220 0.000 1.105 141 S HN 0.238 nan 8.310 nan 0.000 0.470 142 I N 4.485 124.927 120.570 -0.213 0.000 2.291 142 I HA 0.195 4.366 4.170 0.000 0.000 0.290 142 I C 1.414 177.489 176.117 -0.069 0.000 1.050 142 I CA -0.347 60.825 61.300 -0.213 0.000 1.245 142 I CB 1.413 39.266 38.000 -0.245 0.000 1.405 142 I HN 0.632 nan 8.210 nan 0.000 0.478 143 V N 3.303 123.183 119.914 -0.056 0.000 2.407 143 V HA 0.193 4.313 4.120 0.000 0.000 0.245 143 V C 0.797 176.878 176.094 -0.021 0.000 1.041 143 V CA 1.293 63.583 62.300 -0.016 0.000 1.040 143 V CB 0.002 31.821 31.823 -0.007 0.000 0.671 143 V HN 0.714 nan 8.190 nan 0.000 0.455 144 E N -0.340 119.833 120.200 -0.045 0.000 2.449 144 E HA 0.533 4.883 4.350 0.000 0.000 0.278 144 E C -1.664 174.906 176.600 -0.051 0.000 0.992 144 E CA -0.536 55.843 56.400 -0.035 0.000 0.807 144 E CB 2.476 32.161 29.700 -0.025 0.000 1.350 144 E HN 0.756 nan 8.360 nan 0.000 0.462 145 Q N -0.816 118.964 119.800 -0.034 0.000 2.377 145 Q HA 0.540 4.880 4.340 0.000 0.000 0.279 145 Q C -0.527 175.460 176.000 -0.021 0.000 1.049 145 Q CA -0.962 54.820 55.803 -0.035 0.000 0.825 145 Q CB 1.540 30.263 28.738 -0.025 0.000 1.401 145 Q HN 0.493 nan 8.270 nan 0.000 0.404 146 S N 0.893 116.580 115.700 -0.021 0.000 2.626 146 S HA 0.279 4.749 4.470 0.000 0.000 0.257 146 S C 0.674 175.269 174.600 -0.008 0.000 1.288 146 S CA -0.514 57.678 58.200 -0.013 0.000 0.980 146 S CB 0.364 63.556 63.200 -0.013 0.000 0.975 146 S HN 0.682 nan 8.310 nan 0.000 0.577 147 L N -0.020 121.200 121.223 -0.006 0.000 2.286 147 L HA 0.195 4.535 4.340 0.000 0.000 0.203 147 L C 0.341 177.209 176.870 -0.004 0.000 1.068 147 L CA -0.044 54.794 54.840 -0.004 0.000 0.811 147 L CB -0.376 41.681 42.059 -0.003 0.000 0.989 147 L HN 0.463 nan 8.230 nan 0.000 0.467 148 V N 2.346 122.257 119.914 -0.004 0.000 2.555 148 V HA -0.145 3.975 4.120 0.000 0.000 0.299 148 V C 0.144 176.235 176.094 -0.005 0.000 1.012 148 V CA 0.859 63.156 62.300 -0.004 0.000 1.180 148 V CB -0.639 31.182 31.823 -0.004 0.000 0.887 148 V HN 0.254 nan 8.190 nan 0.000 0.476 149 K N 4.943 125.340 120.400 -0.005 0.000 2.238 149 K HA 0.916 5.236 4.320 0.000 0.000 0.239 149 K C -1.125 175.471 176.600 -0.006 0.000 0.987 149 K CA -0.827 55.457 56.287 -0.005 0.000 0.857 149 K CB 1.817 34.315 32.500 -0.004 0.000 1.154 149 K HN 0.465 nan 8.250 nan 0.000 0.439 150 L N -1.454 119.765 121.223 -0.007 0.000 2.415 150 L HA 0.534 4.874 4.340 0.000 0.000 0.256 150 L C -0.972 175.892 176.870 -0.010 0.000 1.010 150 L CA -0.982 53.853 54.840 -0.008 0.000 0.826 150 L CB 1.118 43.171 42.059 -0.009 0.000 1.405 150 L HN 0.298 nan 8.230 nan 0.000 0.410 151 K N 2.422 122.815 120.400 -0.012 0.000 2.266 151 K HA 0.670 4.990 4.320 0.000 0.000 0.274 151 K C -1.101 175.491 176.600 -0.013 0.000 1.090 151 K CA -0.206 56.072 56.287 -0.014 0.000 0.925 151 K CB 0.628 33.116 32.500 -0.019 0.000 1.225 151 K HN 0.533 nan 8.250 nan 0.000 0.458 152 L N 3.092 124.309 121.223 -0.010 0.000 2.271 152 L HA 0.592 4.932 4.340 0.000 0.000 0.265 152 L C 0.273 177.141 176.870 -0.004 0.000 1.013 152 L CA -1.425 53.409 54.840 -0.010 0.000 0.820 152 L CB 1.097 43.147 42.059 -0.015 0.000 1.352 152 L HN 0.346 nan 8.230 nan 0.000 0.443 153 I N 0.290 120.858 120.570 -0.004 0.000 2.499 153 I HA 0.299 4.470 4.170 0.000 0.000 0.296 153 I C -0.280 175.849 176.117 0.020 0.000 0.992 153 I CA -0.093 61.212 61.300 0.009 0.000 1.297 153 I CB 1.232 39.234 38.000 0.003 0.000 1.410 153 I HN 0.561 nan 8.210 nan 0.000 0.507 154 E N 2.058 122.303 120.200 0.076 0.000 2.331 154 E HA 0.597 4.948 4.350 0.000 0.000 0.275 154 E C -0.546 176.139 176.600 0.142 0.000 0.895 154 E CA -0.597 55.847 56.400 0.075 0.000 0.753 154 E CB 2.424 32.257 29.700 0.220 0.000 1.216 154 E HN 0.750 nan 8.360 nan 0.000 0.434 155 G N 0.146 108.901 108.800 -0.074 0.000 3.107 155 G HA2 0.639 4.599 3.960 0.000 0.000 0.232 155 G HA3 0.639 4.599 3.960 0.000 0.000 0.232 155 G C -1.236 173.380 174.900 -0.473 0.000 1.339 155 G CA -0.487 44.557 45.100 -0.093 0.000 1.033 155 G HN 0.599 nan 8.290 nan 0.000 0.567 156 C N -0.813 118.305 119.300 -0.302 0.000 3.234 156 C HA 0.284 4.744 4.460 0.000 0.000 0.439 156 C C 0.819 175.807 174.990 -0.004 0.000 0.946 156 C CA -0.670 58.198 59.018 -0.250 0.000 1.193 156 C CB 0.210 27.723 27.740 -0.379 0.000 1.579 156 C HN 0.584 nan 8.230 nan 0.000 0.614 157 L N 3.607 124.813 121.223 -0.027 0.000 2.265 157 L HA 0.031 4.371 4.340 0.000 0.000 0.215 157 L C 2.382 179.258 176.870 0.011 0.000 1.117 157 L CA 1.796 56.623 54.840 -0.021 0.000 0.782 157 L CB -0.431 41.587 42.059 -0.069 0.000 0.914 157 L HN 0.817 nan 8.230 nan 0.000 0.441 158 S N -1.589 114.145 115.700 0.056 0.000 2.603 158 S HA 0.137 4.607 4.470 0.000 0.000 0.220 158 S C 0.290 174.779 174.600 -0.185 0.000 0.967 158 S CA 0.138 58.306 58.200 -0.053 0.000 0.920 158 S CB -0.170 62.996 63.200 -0.057 0.000 0.773 158 S HN 0.260 nan 8.310 nan 0.000 0.529 159 F N 1.356 121.334 119.950 0.047 0.000 2.710 159 F HA 0.358 4.885 4.527 0.000 0.000 0.345 159 F C -2.764 173.076 175.800 0.066 0.000 1.362 159 F CA -2.321 55.731 58.000 0.087 0.000 1.175 159 F CB 0.871 39.975 39.000 0.174 0.000 1.561 159 F HN -0.159 nan 8.300 nan 0.000 0.593 160 P HA -0.033 nan 4.420 nan 0.000 0.263 160 P C 0.936 178.313 177.300 0.128 0.000 1.168 160 P CA 1.162 64.327 63.100 0.109 0.000 0.759 160 P CB 0.615 32.358 31.700 0.073 0.000 0.782 161 G N 2.411 111.270 108.800 0.098 0.000 2.402 161 G HA2 -0.277 3.683 3.960 0.000 0.000 0.300 161 G HA3 -0.277 3.683 3.960 0.000 0.000 0.300 161 G C 0.078 175.042 174.900 0.107 0.000 0.987 161 G CA 0.097 45.250 45.100 0.087 0.000 0.881 161 G HN 0.470 nan 8.290 nan 0.000 0.512 162 I N -0.731 119.936 120.570 0.161 0.000 2.493 162 I HA 0.648 4.818 4.170 0.000 0.000 0.298 162 I C 0.115 176.334 176.117 0.170 0.000 0.998 162 I CA -0.662 60.730 61.300 0.153 0.000 1.137 162 I CB 2.053 40.173 38.000 0.200 0.000 1.310 162 I HN 0.108 nan 8.210 nan 0.000 0.445 163 E N 2.832 123.081 120.200 0.082 0.000 2.354 163 E HA 0.660 5.010 4.350 0.000 0.000 0.283 163 E C -1.223 175.366 176.600 -0.018 0.000 0.938 163 E CA -0.590 55.860 56.400 0.083 0.000 0.777 163 E CB 2.619 32.352 29.700 0.055 0.000 1.222 163 E HN 0.809 nan 8.360 nan 0.000 0.423 164 G N 2.057 110.840 108.800 -0.028 0.000 2.548 164 G HA2 0.370 4.330 3.960 0.000 0.000 0.301 164 G HA3 0.370 4.330 3.960 0.000 0.000 0.301 164 G C -1.563 173.295 174.900 -0.070 0.000 1.349 164 G CA -0.767 44.269 45.100 -0.106 0.000 0.792 164 G HN 0.239 nan 8.290 nan 0.000 0.481 165 K N -0.074 120.272 120.400 -0.089 0.000 2.206 165 K HA 0.666 4.986 4.320 0.000 0.000 0.264 165 K C -1.123 175.434 176.600 -0.071 0.000 0.967 165 K CA -0.668 55.586 56.287 -0.056 0.000 0.844 165 K CB 2.514 34.987 32.500 -0.045 0.000 1.099 165 K HN 0.229 nan 8.250 nan 0.000 0.441 166 V N 2.133 122.027 119.914 -0.034 0.000 2.588 166 V HA 0.186 4.306 4.120 0.000 0.000 0.304 166 V C -0.411 175.674 176.094 -0.014 0.000 1.042 166 V CA -0.915 61.366 62.300 -0.031 0.000 0.877 166 V CB 1.750 33.581 31.823 0.014 0.000 0.996 166 V HN 0.771 nan 8.190 nan 0.000 0.425 167 E N 5.221 125.408 120.200 -0.021 0.000 2.194 167 E HA 0.525 4.875 4.350 0.000 0.000 0.284 167 E C -0.575 176.022 176.600 -0.004 0.000 1.035 167 E CA -0.470 55.922 56.400 -0.013 0.000 0.836 167 E CB 0.702 30.392 29.700 -0.017 0.000 1.070 167 E HN 0.604 nan 8.360 nan 0.000 0.401 168 R N 4.214 124.715 120.500 0.001 0.000 2.771 168 R HA 0.395 4.735 4.340 0.000 0.000 0.274 168 R C -2.627 173.675 176.300 0.004 0.000 0.987 168 R CA -2.478 53.627 56.100 0.008 0.000 0.908 168 R CB 1.432 31.743 30.300 0.019 0.000 1.213 168 R HN 0.430 nan 8.270 nan 0.000 0.468 169 P HA -0.137 nan 4.420 nan 0.000 0.263 169 P C 0.418 177.713 177.300 -0.007 0.000 1.168 169 P CA 0.606 63.705 63.100 -0.002 0.000 0.759 169 P CB 0.730 32.428 31.700 -0.003 0.000 0.782 170 S N 3.406 119.100 115.700 -0.009 0.000 2.371 170 S HA 0.002 4.473 4.470 0.000 0.000 0.224 170 S C 0.700 175.291 174.600 -0.014 0.000 1.029 170 S CA 0.702 58.896 58.200 -0.010 0.000 0.978 170 S CB -0.343 62.852 63.200 -0.007 0.000 0.833 170 S HN 0.337 nan 8.310 nan 0.000 0.466 171 I N 2.420 122.978 120.570 -0.020 0.000 2.509 171 I HA 0.469 4.639 4.170 0.000 0.000 0.293 171 I C -0.977 175.107 176.117 -0.056 0.000 1.020 171 I CA -1.196 60.086 61.300 -0.031 0.000 1.088 171 I CB 2.227 40.214 38.000 -0.022 0.000 1.267 171 I HN 0.050 nan 8.210 nan 0.000 0.430 172 V N 1.537 121.394 119.914 -0.096 0.000 2.680 172 V HA 0.589 4.709 4.120 0.000 0.000 0.309 172 V C -0.214 175.777 176.094 -0.172 0.000 1.052 172 V CA -0.581 61.626 62.300 -0.155 0.000 0.908 172 V CB 1.665 33.329 31.823 -0.266 0.000 1.001 172 V HN 0.730 nan 8.190 nan 0.000 0.431 173 S N 4.139 119.749 115.700 -0.150 0.000 2.422 173 S HA 0.790 5.260 4.470 0.000 0.000 0.308 173 S C -0.394 174.112 174.600 -0.157 0.000 1.097 173 S CA -0.583 57.546 58.200 -0.120 0.000 1.099 173 S CB 0.036 63.196 63.200 -0.068 0.000 0.976 173 S HN 0.943 nan 8.310 nan 0.000 0.471 174 I N 2.053 122.534 120.570 -0.149 0.000 3.206 174 I HA 0.918 5.088 4.170 0.000 0.000 0.313 174 I C -0.550 175.600 176.117 0.055 0.000 1.103 174 I CA -0.911 60.311 61.300 -0.130 0.000 0.985 174 I CB 2.376 40.163 38.000 -0.354 0.000 1.240 174 I HN 0.536 nan 8.210 nan 0.000 0.464 175 S N 1.307 117.093 115.700 0.144 0.000 2.546 175 S HA 0.858 5.328 4.470 0.000 0.000 0.274 175 S C -1.032 173.779 174.600 0.352 0.000 1.121 175 S CA -0.544 57.756 58.200 0.166 0.000 0.887 175 S CB 1.623 64.853 63.200 0.049 0.000 1.094 175 S HN 1.223 nan 8.310 nan 0.000 0.474 176 Y N -1.303 119.047 120.300 0.082 0.000 2.788 176 Y HA 0.776 5.326 4.550 0.000 0.000 0.335 176 Y C -2.446 173.457 175.900 0.005 0.000 1.287 176 Y CA -1.755 56.478 58.100 0.221 0.000 1.068 176 Y CB 0.391 39.117 38.460 0.444 0.000 1.340 176 Y HN 0.643 nan 8.280 nan 0.000 0.449 177 Y N 1.379 121.861 120.300 0.303 0.000 2.485 177 Y HA 0.441 4.991 4.550 0.000 0.000 0.345 177 Y C -0.098 175.991 175.900 0.316 0.000 0.998 177 Y CA -0.852 57.350 58.100 0.171 0.000 1.059 177 Y CB 1.485 40.070 38.460 0.209 0.000 1.234 177 Y HN 0.772 nan 8.280 nan 0.000 0.461 178 D N 0.282 120.898 120.400 0.360 0.000 2.425 178 D HA 0.038 4.678 4.640 0.000 0.000 0.274 178 D C 1.038 177.518 176.300 0.299 0.000 1.242 178 D CA -0.267 53.917 54.000 0.307 0.000 1.060 178 D CB 0.578 41.529 40.800 0.251 0.000 1.112 178 D HN 0.342 nan 8.370 nan 0.000 0.561 179 I N -0.333 120.362 120.570 0.207 0.000 2.567 179 I HA -0.156 4.014 4.170 0.000 0.000 0.257 179 I C 0.763 177.017 176.117 0.229 0.000 1.184 179 I CA 1.227 62.649 61.300 0.203 0.000 1.451 179 I CB -1.225 36.848 38.000 0.121 0.000 1.089 179 I HN 0.377 nan 8.210 nan 0.000 0.441 180 N N -0.615 118.129 118.700 0.073 0.000 2.205 180 N HA 0.311 5.051 4.740 0.000 0.000 0.201 180 N C 1.125 176.301 175.510 -0.558 0.000 1.128 180 N CA 0.665 53.622 53.050 -0.154 0.000 0.867 180 N CB 0.807 39.131 38.487 -0.272 0.000 0.996 180 N HN 0.306 nan 8.380 nan 0.000 0.503 181 G N -0.513 107.868 108.800 -0.698 0.000 2.211 181 G HA2 -0.233 3.727 3.960 0.000 0.000 0.201 181 G HA3 -0.233 3.727 3.960 0.000 0.000 0.201 181 G C -0.698 173.896 174.900 -0.510 0.000 0.997 181 G CA -0.597 43.701 45.100 -1.337 0.000 0.652 181 G HN 0.159 nan 8.290 nan 0.000 0.500 182 Y N 1.339 121.565 120.300 -0.123 0.000 2.335 182 Y HA 0.588 5.138 4.550 0.000 0.000 0.331 182 Y C 0.870 176.622 175.900 -0.246 0.000 1.094 182 Y CA -1.001 57.011 58.100 -0.147 0.000 1.253 182 Y CB 0.928 39.277 38.460 -0.185 0.000 1.203 182 Y HN 0.200 nan 8.280 nan 0.000 0.508 183 K N 3.489 123.737 120.400 -0.252 0.000 2.270 183 K HA 0.201 4.521 4.320 0.000 0.000 0.276 183 K C -0.846 175.323 176.600 -0.718 0.000 1.023 183 K CA -0.107 55.775 56.287 -0.674 0.000 0.955 183 K CB 0.377 32.520 32.500 -0.595 0.000 0.975 183 K HN 0.709 nan 8.250 nan 0.000 0.471 184 H N 2.609 121.281 119.070 -0.662 0.000 2.894 184 H HA 0.418 4.974 4.556 0.000 0.000 0.368 184 H C -1.189 173.925 175.328 -0.356 0.000 1.181 184 H CA -0.935 54.802 56.048 -0.519 0.000 1.146 184 H CB 1.462 30.803 29.762 -0.700 0.000 1.839 184 H HN 0.244 nan 8.280 nan 0.000 0.557 185 L N 1.838 123.058 121.223 -0.004 0.000 2.385 185 L HA 0.443 4.783 4.340 0.000 0.000 0.273 185 L C -0.290 176.656 176.870 0.126 0.000 0.990 185 L CA -0.388 54.481 54.840 0.048 0.000 0.821 185 L CB 1.558 43.613 42.059 -0.006 0.000 1.279 185 L HN 0.553 nan 8.230 nan 0.000 0.412 186 K N 2.766 123.258 120.400 0.153 0.000 2.536 186 K HA 0.653 4.973 4.320 0.000 0.000 0.269 186 K C -1.419 175.203 176.600 0.037 0.000 0.965 186 K CA -0.735 55.627 56.287 0.126 0.000 0.860 186 K CB 2.770 35.403 32.500 0.222 0.000 1.423 186 K HN 0.264 nan 8.250 nan 0.000 0.438 187 I N 3.565 124.146 120.570 0.017 0.000 2.339 187 I HA 0.335 4.505 4.170 0.000 0.000 0.290 187 I C -0.537 175.571 176.117 -0.015 0.000 0.994 187 I CA -0.475 60.813 61.300 -0.020 0.000 1.191 187 I CB 1.026 39.020 38.000 -0.010 0.000 1.343 187 I HN 0.451 nan 8.210 nan 0.000 0.458 188 L N 6.762 127.955 121.223 -0.051 0.000 2.317 188 L HA 0.519 4.859 4.340 0.000 0.000 0.281 188 L C -0.183 176.695 176.870 0.014 0.000 1.024 188 L CA -0.724 54.115 54.840 -0.002 0.000 0.810 188 L CB 1.737 43.772 42.059 -0.040 0.000 1.240 188 L HN 0.528 nan 8.230 nan 0.000 0.427 189 K N 0.661 121.106 120.400 0.076 0.000 2.480 189 K HA 0.801 5.121 4.320 0.000 0.000 0.258 189 K C 0.090 176.750 176.600 0.099 0.000 0.990 189 K CA -0.171 56.153 56.287 0.062 0.000 0.857 189 K CB 2.070 34.600 32.500 0.049 0.000 1.384 189 K HN 0.713 nan 8.250 nan 0.000 0.446 190 G N 0.958 109.786 108.800 0.048 0.000 2.509 190 G HA2 -0.296 3.664 3.960 0.000 0.000 0.259 190 G HA3 -0.296 3.664 3.960 0.000 0.000 0.259 190 G C 0.877 175.762 174.900 -0.026 0.000 1.169 190 G CA 0.067 45.184 45.100 0.029 0.000 0.953 190 G HN 0.569 nan 8.290 nan 0.000 0.563 191 I N 0.260 120.770 120.570 -0.099 0.000 2.335 191 I HA -0.153 4.017 4.170 0.000 0.000 0.251 191 I C 2.340 178.278 176.117 -0.299 0.000 1.129 191 I CA 2.271 63.430 61.300 -0.234 0.000 1.402 191 I CB -1.040 36.744 38.000 -0.361 0.000 1.069 191 I HN 0.471 nan 8.210 nan 0.000 0.424 192 H N 0.618 119.655 119.070 -0.056 0.000 2.372 192 H HA -0.042 4.515 4.556 0.000 0.000 0.301 192 H C 2.629 177.876 175.328 -0.136 0.000 1.065 192 H CA 1.642 57.666 56.048 -0.039 0.000 1.364 192 H CB -0.053 29.864 29.762 0.259 0.000 1.406 192 H HN 0.307 nan 8.280 nan 0.000 0.521 193 S N 0.481 116.212 115.700 0.051 0.000 2.399 193 S HA -0.161 4.309 4.470 0.000 0.000 0.231 193 S C 2.295 176.866 174.600 -0.049 0.000 1.022 193 S CA 1.115 59.305 58.200 -0.017 0.000 0.983 193 S CB 0.101 63.291 63.200 -0.015 0.000 0.803 193 S HN 0.153 nan 8.310 nan 0.000 0.480 194 R N 1.507 121.943 120.500 -0.105 0.000 2.057 194 R HA 0.158 4.498 4.340 0.000 0.000 0.229 194 R C 2.089 178.281 176.300 -0.181 0.000 1.136 194 R CA 1.687 57.719 56.100 -0.113 0.000 0.952 194 R CB -1.004 29.224 30.300 -0.120 0.000 0.848 194 R HN 0.440 nan 8.270 nan 0.000 0.430 195 I N 0.582 120.908 120.570 -0.406 0.000 2.361 195 I HA -0.211 3.959 4.170 0.000 0.000 0.251 195 I C 2.147 177.971 176.117 -0.489 0.000 1.133 195 I CA 0.972 61.935 61.300 -0.562 0.000 1.413 195 I CB -1.092 36.272 38.000 -1.060 0.000 1.073 195 I HN 0.099 nan 8.210 nan 0.000 0.424 196 F N 2.227 121.781 119.950 -0.660 0.000 2.084 196 F HA -0.213 4.314 4.527 0.000 0.000 0.296 196 F C 2.660 178.425 175.800 -0.059 0.000 1.111 196 F CA 1.703 59.511 58.000 -0.320 0.000 1.224 196 F CB -0.407 38.475 39.000 -0.196 0.000 0.991 196 F HN 0.039 nan 8.300 nan 0.000 0.471 197 Q N -1.177 118.783 119.800 0.267 0.000 2.226 197 Q HA -0.254 4.086 4.340 0.000 0.000 0.204 197 Q C 1.979 178.034 176.000 0.091 0.000 0.975 197 Q CA 1.760 57.709 55.803 0.243 0.000 0.866 197 Q CB -0.411 28.426 28.738 0.165 0.000 0.915 197 Q HN 0.643 nan 8.270 nan 0.000 0.440 198 H N 0.826 119.850 119.070 -0.078 0.000 2.256 198 H HA -0.100 4.456 4.556 0.000 0.000 0.301 198 H C 1.857 177.079 175.328 -0.177 0.000 1.062 198 H CA 1.737 57.693 56.048 -0.153 0.000 1.283 198 H CB 0.320 29.965 29.762 -0.195 0.000 1.379 198 H HN 0.094 nan 8.280 nan 0.000 0.493 199 E N 0.078 120.324 120.200 0.077 0.000 2.153 199 E HA -0.189 4.161 4.350 0.000 0.000 0.194 199 E C 2.136 178.716 176.600 -0.033 0.000 0.988 199 E CA 0.669 57.128 56.400 0.097 0.000 0.811 199 E CB -0.573 29.198 29.700 0.118 0.000 0.746 199 E HN 0.499 nan 8.360 nan 0.000 0.466 200 F N 2.502 122.255 119.950 -0.329 0.000 2.171 200 F HA -0.159 4.368 4.527 0.000 0.000 0.300 200 F C 1.570 177.279 175.800 -0.151 0.000 1.090 200 F CA 1.405 59.216 58.000 -0.316 0.000 1.293 200 F CB 0.038 38.793 39.000 -0.409 0.000 1.013 200 F HN -0.141 nan 8.300 nan 0.000 0.486 201 D N -1.048 119.240 120.400 -0.186 0.000 2.178 201 D HA -0.160 4.481 4.640 0.000 0.000 0.202 201 D C 2.230 178.359 176.300 -0.285 0.000 0.974 201 D CA 1.054 54.890 54.000 -0.274 0.000 0.841 201 D CB -0.410 40.235 40.800 -0.259 0.000 0.953 201 D HN 0.341 nan 8.370 nan 0.000 0.478 202 H N 0.238 119.175 119.070 -0.221 0.000 2.352 202 H HA -0.028 4.528 4.556 0.000 0.000 0.299 202 H C 2.092 177.312 175.328 -0.180 0.000 1.097 202 H CA 0.729 56.678 56.048 -0.164 0.000 1.311 202 H CB -0.318 29.373 29.762 -0.117 0.000 1.377 202 H HN 0.219 nan 8.280 nan 0.000 0.504 203 L N 0.387 121.534 121.223 -0.126 0.000 2.450 203 L HA -0.126 4.214 4.340 0.000 0.000 0.224 203 L C 1.020 177.761 176.870 -0.214 0.000 1.149 203 L CA 0.754 55.485 54.840 -0.182 0.000 0.816 203 L CB -0.214 41.692 42.059 -0.255 0.000 0.932 203 L HN 0.195 nan 8.230 nan 0.000 0.449 204 N N -0.180 118.374 118.700 -0.244 0.000 2.187 204 N HA 0.121 4.861 4.740 0.000 0.000 0.212 204 N C 1.225 176.675 175.510 -0.100 0.000 1.152 204 N CA 0.843 53.778 53.050 -0.192 0.000 0.872 204 N CB 1.297 39.626 38.487 -0.263 0.000 1.025 204 N HN 0.284 nan 8.380 nan 0.000 0.514 205 G N 0.841 109.603 108.800 -0.063 0.000 2.143 205 G HA2 -0.253 3.707 3.960 0.000 0.000 0.248 205 G HA3 -0.253 3.707 3.960 0.000 0.000 0.248 205 G C -0.065 174.830 174.900 -0.009 0.000 0.991 205 G CA 0.505 45.596 45.100 -0.015 0.000 0.689 205 G HN 0.273 nan 8.290 nan 0.000 0.522 206 T N 1.454 115.975 114.554 -0.054 0.000 2.767 206 T HA 0.640 4.990 4.350 0.000 0.000 0.288 206 T C 0.027 174.664 174.700 -0.106 0.000 0.963 206 T CA -0.450 61.611 62.100 -0.064 0.000 1.019 206 T CB 1.801 70.613 68.868 -0.094 0.000 0.923 206 T HN 0.149 nan 8.240 nan 0.000 0.468 207 L N 3.512 124.724 121.223 -0.019 0.000 2.334 207 L HA 0.467 4.807 4.340 0.000 0.000 0.270 207 L C 1.159 178.025 176.870 -0.007 0.000 1.018 207 L CA -1.169 53.680 54.840 0.015 0.000 0.811 207 L CB 0.446 42.687 42.059 0.304 0.000 1.271 207 L HN 0.675 nan 8.230 nan 0.000 0.443 208 F N 0.926 120.632 119.950 -0.406 0.000 2.641 208 F HA -0.013 4.514 4.527 0.000 0.000 0.298 208 F C 1.541 177.161 175.800 -0.300 0.000 1.146 208 F CA 0.470 58.263 58.000 -0.346 0.000 1.464 208 F CB -1.502 37.340 39.000 -0.262 0.000 1.101 208 F HN 0.448 nan 8.300 nan 0.000 0.585 209 I N -1.980 118.320 120.570 -0.451 0.000 3.251 209 I HA -0.016 4.154 4.170 0.000 0.000 0.277 209 I C 1.070 177.023 176.117 -0.274 0.000 1.268 209 I CA 0.823 61.785 61.300 -0.563 0.000 1.449 209 I CB -0.562 37.109 38.000 -0.549 0.000 1.083 209 I HN -0.133 nan 8.210 nan 0.000 0.464 210 D N 2.110 122.416 120.400 -0.157 0.000 2.194 210 D HA 0.018 4.658 4.640 0.000 0.000 0.204 210 D C 0.867 177.109 176.300 -0.096 0.000 0.964 210 D CA 0.937 54.884 54.000 -0.089 0.000 0.846 210 D CB 0.133 40.907 40.800 -0.044 0.000 0.962 210 D HN 0.515 nan 8.370 nan 0.000 0.490 214 Q N 0.759 120.520 119.800 -0.065 0.000 2.294 214 Q HA -0.233 4.107 4.340 0.000 0.000 0.215 214 Q C 1.888 177.855 176.000 -0.055 0.000 1.000 214 Q CA 2.491 58.261 55.803 -0.055 0.000 0.916 214 Q CB -0.305 28.409 28.738 -0.040 0.000 0.932 214 Q HN 0.728 nan 8.270 nan 0.000 0.420 215 V N 0.212 120.093 119.914 -0.055 0.000 2.273 215 V HA -0.198 3.922 4.120 0.000 0.000 0.242 215 V C 1.668 177.726 176.094 -0.060 0.000 1.035 215 V CA 1.936 64.206 62.300 -0.049 0.000 1.013 215 V CB -0.364 31.433 31.823 -0.044 0.000 0.652 215 V HN 0.315 nan 8.190 nan 0.000 0.452 216 D N -0.383 119.970 120.400 -0.078 0.000 2.224 216 D HA -0.105 4.535 4.640 0.000 0.000 0.205 216 D C 2.224 178.453 176.300 -0.118 0.000 0.965 216 D CA 0.666 54.608 54.000 -0.096 0.000 0.852 216 D CB -0.097 40.632 40.800 -0.118 0.000 0.947 216 D HN 0.203 nan 8.370 nan 0.000 0.494 217 K N 1.209 121.534 120.400 -0.124 0.000 2.063 217 K HA -0.175 4.145 4.320 0.000 0.000 0.208 217 K C 1.977 178.527 176.600 -0.083 0.000 1.048 217 K CA 0.899 57.110 56.287 -0.126 0.000 0.928 217 K CB -0.113 32.321 32.500 -0.111 0.000 0.713 217 K HN 0.122 nan 8.250 nan 0.000 0.442 218 K N 1.103 121.465 120.400 -0.062 0.000 2.026 218 K HA -0.132 4.188 4.320 0.000 0.000 0.208 218 K C 1.945 178.521 176.600 -0.038 0.000 1.048 218 K CA 1.405 57.667 56.287 -0.041 0.000 0.929 218 K CB -0.084 32.397 32.500 -0.033 0.000 0.713 218 K HN -0.139 nan 8.250 nan 0.000 0.439 219 K N 0.546 120.918 120.400 -0.046 0.000 2.585 219 K HA -0.066 4.254 4.320 0.000 0.000 0.194 219 K C 0.920 177.498 176.600 -0.037 0.000 1.037 219 K CA 0.720 56.985 56.287 -0.038 0.000 0.964 219 K CB 0.253 32.728 32.500 -0.041 0.000 0.787 219 K HN 0.153 nan 8.250 nan 0.000 0.488 220 V N -0.696 119.190 119.914 -0.048 0.000 3.382 220 V HA 0.085 4.205 4.120 0.000 0.000 0.296 220 V C 1.687 177.766 176.094 -0.025 0.000 1.529 220 V CA -0.087 62.185 62.300 -0.046 0.000 1.048 220 V CB 0.044 31.811 31.823 -0.094 0.000 0.878 220 V HN 0.162 nan 8.190 nan 0.000 0.442 221 R N 0.951 121.440 120.500 -0.019 0.000 2.091 221 R HA -0.122 4.218 4.340 0.000 0.000 0.238 221 R C -0.449 175.867 176.300 0.028 0.000 1.136 221 R CA 2.193 58.296 56.100 0.005 0.000 0.959 221 R CB -1.099 29.203 30.300 0.005 0.000 0.856 221 R HN 0.449 nan 8.270 nan 0.000 0.437 222 P HA -0.218 nan 4.420 nan 0.000 0.214 222 P C 0.623 177.951 177.300 0.048 0.000 1.172 222 P CA 1.711 64.830 63.100 0.032 0.000 0.925 222 P CB 0.020 31.734 31.700 0.023 0.000 0.793 223 K N -1.314 119.114 120.400 0.046 0.000 2.152 223 K HA -0.125 4.195 4.320 0.000 0.000 0.206 223 K C 1.924 178.582 176.600 0.097 0.000 1.048 223 K CA 1.073 57.399 56.287 0.066 0.000 0.933 223 K CB -0.949 31.588 32.500 0.062 0.000 0.721 223 K HN 0.004 nan 8.250 nan 0.000 0.447 224 L N 1.307 122.584 121.223 0.090 0.000 2.046 224 L HA -0.155 4.185 4.340 0.000 0.000 0.208 224 L C 1.624 178.607 176.870 0.188 0.000 1.077 224 L CA 1.685 56.608 54.840 0.139 0.000 0.747 224 L CB -0.720 41.392 42.059 0.089 0.000 0.896 224 L HN 0.253 nan 8.230 nan 0.000 0.432 225 N N -0.790 117.986 118.700 0.126 0.000 2.270 225 N HA -0.161 4.579 4.740 0.000 0.000 0.181 225 N C 1.787 177.358 175.510 0.102 0.000 1.016 225 N CA 0.596 53.714 53.050 0.112 0.000 0.870 225 N CB 0.064 38.596 38.487 0.076 0.000 0.979 225 N HN 0.255 nan 8.380 nan 0.000 0.431 226 E N 0.987 121.243 120.200 0.093 0.000 2.051 226 E HA -0.061 4.289 4.350 0.000 0.000 0.192 226 E C 1.754 178.413 176.600 0.097 0.000 0.991 226 E CA 0.533 56.982 56.400 0.081 0.000 0.799 226 E CB -0.308 29.433 29.700 0.069 0.000 0.748 226 E HN 0.083 nan 8.360 nan 0.000 0.449 227 L N 0.186 121.487 121.223 0.129 0.000 2.083 227 L HA -0.071 4.269 4.340 0.000 0.000 0.209 227 L C 2.174 179.123 176.870 0.133 0.000 1.083 227 L CA 1.307 56.231 54.840 0.141 0.000 0.752 227 L CB -0.586 41.594 42.059 0.203 0.000 0.899 227 L HN 0.225 nan 8.230 nan 0.000 0.433 228 I N -1.257 119.397 120.570 0.141 0.000 2.493 228 I HA -0.265 3.905 4.170 0.000 0.000 0.254 228 I C 2.603 178.784 176.117 0.106 0.000 1.160 228 I CA 0.689 62.045 61.300 0.092 0.000 1.445 228 I CB -0.137 37.916 38.000 0.087 0.000 1.086 228 I HN 0.201 nan 8.210 nan 0.000 0.433 229 R N 1.169 121.723 120.500 0.092 0.000 2.090 229 R HA -0.154 4.186 4.340 0.000 0.000 0.228 229 R C 1.599 177.938 176.300 0.065 0.000 1.110 229 R CA 1.727 57.869 56.100 0.070 0.000 0.973 229 R CB -0.191 30.143 30.300 0.056 0.000 0.869 229 R HN 0.235 nan 8.270 nan 0.000 0.440 230 D N -0.804 119.642 120.400 0.076 0.000 2.183 230 D HA -0.152 4.488 4.640 0.000 0.000 0.203 230 D C 1.430 177.767 176.300 0.063 0.000 0.969 230 D CA 1.018 55.053 54.000 0.058 0.000 0.842 230 D CB -0.334 40.501 40.800 0.058 0.000 0.957 230 D HN 0.319 nan 8.370 nan 0.000 0.484 231 Y N 1.457 121.741 120.300 -0.027 0.000 2.220 231 Y HA -0.163 4.387 4.550 0.000 0.000 0.291 231 Y C 1.970 177.861 175.900 -0.015 0.000 1.129 231 Y CA 1.215 59.287 58.100 -0.047 0.000 1.161 231 Y CB 0.193 38.604 38.460 -0.083 0.000 0.997 231 Y HN -0.302 nan 8.280 nan 0.000 0.522 232 K N 1.211 121.657 120.400 0.078 0.000 2.015 232 K HA -0.158 4.162 4.320 0.000 0.000 0.216 232 K C 1.531 178.103 176.600 -0.047 0.000 1.052 232 K CA 1.464 57.766 56.287 0.024 0.000 0.937 232 K CB -1.253 31.278 32.500 0.052 0.000 0.719 232 K HN 0.324 nan 8.250 nan 0.000 0.446 233 A N 1.147 123.945 122.820 -0.036 0.000 2.626 233 A HA 0.139 4.459 4.320 0.000 0.000 0.238 233 A C -0.722 176.805 177.584 -0.096 0.000 1.641 233 A CA 0.559 52.568 52.037 -0.047 0.000 1.449 233 A CB -0.923 18.064 19.000 -0.022 0.000 0.888 233 A HN 0.244 nan 8.150 nan 0.000 0.628 234 T N -0.389 114.063 114.554 -0.169 0.000 4.266 234 T HA 0.367 4.717 4.350 0.000 0.000 0.368 234 T C -1.227 173.266 174.700 -0.345 0.000 0.992 234 T CA -0.533 61.420 62.100 -0.246 0.000 1.044 234 T CB 0.424 69.120 68.868 -0.286 0.000 1.150 234 T HN 0.459 nan 8.240 nan 0.000 0.470 235 H N 0.545 119.475 119.070 -0.234 0.000 3.046 235 H HA 0.618 5.174 4.556 0.000 0.000 0.361 235 H C 0.313 175.570 175.328 -0.118 0.000 1.235 235 H CA 0.055 55.982 56.048 -0.202 0.000 1.146 235 H CB 2.302 31.958 29.762 -0.176 0.000 1.859 235 H HN 0.764 nan 8.280 nan 0.000 0.548 236 S N 0.000 115.749 115.700 0.082 0.000 2.498 236 S HA 0.000 4.470 4.470 0.000 0.000 0.327 236 S CA 0.000 58.227 58.200 0.045 0.000 1.107 236 S CB 0.000 63.246 63.200 0.077 0.000 0.593 236 S HN 0.000 nan 8.310 nan 0.000 0.517