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 1qr2_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGKKVLIVYA HQEPKSFNGS LKNVAVDELS RQGCTVTVSD LYAMNFEPRA DATA SEQUENCE TDKDITGTLS NPEVFNYGVE THEAYKQRSL ASDITDEQKK VREADLVIFQ DATA SEQUENCE FPLYWFSVPA ILKGWMDRVL CQGFAFDIPG FYDSGLLQGK LALLSVTTGG DATA SEQUENCE TAEMYTKTGV NGDSRYFLWP LQHGTLHFCG FKVLAPQISF APEIASEEER DATA SEQUENCE KGMVAAWSQR LQTIWKEEPI PCTAHWHFGQ 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.504 177.584 -0.133 0.000 1.274 1 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 1 A CB 0.000 18.949 19.000 -0.084 0.000 0.831 2 G N -0.301 108.415 108.800 -0.139 0.000 2.671 2 G HA2 0.267 nan 3.960 nan 0.000 0.275 2 G HA3 0.267 nan 3.960 nan 0.000 0.275 2 G C -1.064 173.678 174.900 -0.264 0.000 1.368 2 G CA -0.462 44.520 45.100 -0.196 0.000 1.044 2 G HN 0.096 8.320 8.290 -0.110 0.000 0.543 3 K N -0.744 119.459 120.400 -0.328 0.000 2.375 3 K HA 0.294 nan 4.320 nan 0.000 0.249 3 K C -1.607 174.913 176.600 -0.134 0.000 0.942 3 K CA -1.526 54.533 56.287 -0.380 0.000 0.806 3 K CB 2.755 34.650 32.500 -1.008 0.000 1.227 3 K HN 0.036 8.118 8.250 -0.280 0.000 0.430 4 K N 0.875 121.256 120.400 -0.032 0.000 2.182 4 K HA 0.766 nan 4.320 nan 0.000 0.262 4 K C -1.140 175.545 176.600 0.141 0.000 0.957 4 K CA -0.898 55.420 56.287 0.051 0.000 0.842 4 K CB 2.172 34.699 32.500 0.044 0.000 1.099 4 K HN 0.339 8.896 8.250 -0.042 -0.332 0.438 5 V N 3.395 123.388 119.914 0.132 0.000 2.709 5 V HA 0.735 nan 4.120 nan 0.000 0.308 5 V C -2.088 174.044 176.094 0.064 0.000 1.062 5 V CA -1.058 61.323 62.300 0.135 0.000 0.901 5 V CB 3.395 35.309 31.823 0.150 0.000 1.003 5 V HN 0.919 9.165 8.190 0.093 0.000 0.425 6 L N 6.467 127.710 121.223 0.034 0.000 2.313 6 L HA 0.856 nan 4.340 nan 0.000 0.283 6 L C -2.278 174.520 176.870 -0.120 0.000 1.013 6 L CA -1.338 53.491 54.840 -0.019 0.000 0.816 6 L CB 3.366 45.435 42.059 0.016 0.000 1.236 6 L HN 0.549 8.805 8.230 0.044 0.000 0.419 7 I N 8.048 128.549 120.570 -0.116 0.000 2.359 7 I HA 0.330 nan 4.170 nan 0.000 0.284 7 I C -1.394 174.607 176.117 -0.192 0.000 1.018 7 I CA -0.952 60.260 61.300 -0.146 0.000 1.173 7 I CB 1.080 39.046 38.000 -0.057 0.000 1.326 7 I HN 0.845 9.012 8.210 -0.071 0.000 0.462 8 V N 8.668 128.349 119.914 -0.388 0.000 2.372 8 V HA 0.233 nan 4.120 nan 0.000 0.261 8 V C -1.464 174.564 176.094 -0.110 0.000 1.055 8 V CA -0.925 61.113 62.300 -0.436 0.000 0.930 8 V CB -1.100 30.157 31.823 -0.943 0.000 1.031 8 V HN 0.917 8.772 8.190 -0.557 0.000 0.479 9 Y N 9.687 129.903 120.300 -0.141 0.000 2.331 9 Y HA 0.534 nan 4.550 nan 0.000 0.338 9 Y C -2.751 173.179 175.900 0.050 0.000 0.992 9 Y CA -2.370 55.727 58.100 -0.006 0.000 1.121 9 Y CB 3.055 41.525 38.460 0.016 0.000 1.184 9 Y HN 0.663 8.977 8.280 0.057 0.000 0.469 10 A N 9.435 132.075 122.820 -0.300 0.000 2.802 10 A HA 0.307 nan 4.320 nan 0.000 0.344 10 A C -2.324 175.182 177.584 -0.129 0.000 1.215 10 A CA -0.767 51.148 52.037 -0.203 0.000 0.821 10 A CB 0.442 19.366 19.000 -0.127 0.000 1.099 10 A HN 0.491 8.558 8.150 -0.139 0.000 0.479 11 H N 3.150 121.976 119.070 -0.407 0.000 3.085 11 H HA 0.200 nan 4.556 nan 0.000 0.356 11 H C -0.998 174.072 175.328 -0.430 0.000 1.178 11 H CA 0.244 56.037 56.048 -0.424 0.000 1.214 11 H CB 3.466 32.998 29.762 -0.383 0.000 1.881 11 H HN -0.133 7.918 8.280 -0.382 0.000 0.538 12 Q N 2.339 121.728 119.800 -0.684 0.000 2.302 12 Q HA -0.020 nan 4.340 nan 0.000 0.202 12 Q C 0.005 176.028 176.000 0.037 0.000 0.936 12 Q CA 1.665 57.215 55.803 -0.421 0.000 0.886 12 Q CB 0.801 29.182 28.738 -0.596 0.000 0.986 12 Q HN 0.289 7.844 8.270 -1.192 0.000 0.487 13 E N 0.311 120.708 120.200 0.329 0.000 2.092 13 E HA 0.418 nan 4.350 nan 0.000 0.271 13 E C -1.839 174.886 176.600 0.209 0.000 0.919 13 E CA -3.639 52.906 56.400 0.243 0.000 0.760 13 E CB 0.559 30.395 29.700 0.227 0.000 1.106 13 E HN -0.620 8.168 8.360 0.714 0.000 0.408 14 P HA -0.191 nan 4.420 nan 0.000 0.218 14 P C -0.153 177.172 177.300 0.042 0.000 1.149 14 P CA 1.758 64.924 63.100 0.110 0.000 0.817 14 P CB 0.298 32.044 31.700 0.077 0.000 0.785 15 K N -4.078 116.346 120.400 0.041 0.000 2.525 15 K HA -0.103 nan 4.320 nan 0.000 0.192 15 K C 0.296 176.902 176.600 0.010 0.000 1.029 15 K CA 0.136 56.436 56.287 0.022 0.000 1.029 15 K CB -0.094 32.425 32.500 0.032 0.000 0.814 15 K HN -0.535 8.002 8.250 0.060 -0.251 0.503 16 S N 0.773 116.455 115.700 -0.030 0.000 2.634 16 S HA -0.023 nan 4.470 nan 0.000 0.261 16 S C 0.551 175.127 174.600 -0.040 0.000 1.271 16 S CA 0.013 58.160 58.200 -0.088 0.000 0.985 16 S CB 1.357 64.290 63.200 -0.444 0.000 0.968 16 S HN -0.422 7.681 8.310 -0.027 0.191 0.568 17 F N 2.586 122.447 119.950 -0.148 0.000 2.171 17 F HA -0.253 nan 4.527 nan 0.000 0.300 17 F C 1.036 176.772 175.800 -0.107 0.000 1.090 17 F CA 3.533 61.473 58.000 -0.100 0.000 1.293 17 F CB 0.230 39.181 39.000 -0.082 0.000 1.013 17 F HN 0.367 8.750 8.300 0.138 0.000 0.486 18 N N -1.468 117.181 118.700 -0.086 0.000 2.188 18 N HA -0.319 nan 4.740 nan 0.000 0.184 18 N C 2.324 177.851 175.510 0.028 0.000 1.018 18 N CA 3.594 56.610 53.050 -0.058 0.000 0.858 18 N CB -0.284 38.194 38.487 -0.016 0.000 0.989 18 N HN 0.124 8.415 8.380 -0.123 0.015 0.426 19 G N 0.155 108.943 108.800 -0.019 0.000 2.418 19 G HA2 -0.287 nan 3.960 nan 0.000 0.217 19 G HA3 -0.287 nan 3.960 nan 0.000 0.217 19 G C 1.381 176.193 174.900 -0.147 0.000 1.158 19 G CA 2.124 47.190 45.100 -0.056 0.000 0.771 19 G HN -0.353 7.748 8.290 -0.132 0.110 0.545 20 S N 3.299 118.906 115.700 -0.156 0.000 2.356 20 S HA -0.259 nan 4.470 nan 0.000 0.223 20 S C 2.028 176.519 174.600 -0.181 0.000 1.032 20 S CA 4.600 62.695 58.200 -0.175 0.000 1.005 20 S CB -0.312 62.763 63.200 -0.209 0.000 0.867 20 S HN -0.202 7.950 8.310 -0.148 0.068 0.449 21 L N -0.065 121.007 121.223 -0.252 0.000 2.201 21 L HA -0.337 nan 4.340 nan 0.000 0.212 21 L C 1.591 178.509 176.870 0.080 0.000 1.105 21 L CA 2.848 57.632 54.840 -0.094 0.000 0.775 21 L CB -0.543 41.331 42.059 -0.309 0.000 0.913 21 L HN 0.037 8.046 8.230 -0.368 0.000 0.440 22 K N -0.631 119.741 120.400 -0.047 0.000 2.076 22 K HA -0.270 nan 4.320 nan 0.000 0.204 22 K C 2.410 178.937 176.600 -0.121 0.000 1.051 22 K CA 2.915 59.151 56.287 -0.085 0.000 0.949 22 K CB -0.304 31.987 32.500 -0.348 0.000 0.726 22 K HN -0.170 7.895 8.250 -0.109 0.120 0.443 23 N N 0.596 119.204 118.700 -0.153 0.000 2.120 23 N HA -0.248 nan 4.740 nan 0.000 0.188 23 N C 2.408 177.859 175.510 -0.099 0.000 1.024 23 N CA 2.887 55.860 53.050 -0.129 0.000 0.852 23 N CB -0.194 38.221 38.487 -0.119 0.000 1.003 23 N HN 0.027 8.303 8.380 -0.174 0.000 0.424 24 V N 0.056 119.920 119.914 -0.084 0.000 2.407 24 V HA -0.309 nan 4.120 nan 0.000 0.248 24 V C 1.114 177.112 176.094 -0.160 0.000 1.055 24 V CA 3.979 66.222 62.300 -0.096 0.000 1.049 24 V CB -0.771 31.015 31.823 -0.060 0.000 0.662 24 V HN 0.467 8.504 8.190 -0.076 0.108 0.455 25 A N -1.022 121.709 122.820 -0.148 0.000 1.898 25 A HA -0.242 nan 4.320 nan 0.000 0.216 25 A C 2.009 179.497 177.584 -0.160 0.000 1.181 25 A CA 3.482 55.376 52.037 -0.238 0.000 0.620 25 A CB -0.854 18.095 19.000 -0.085 0.000 0.819 25 A HN -0.520 7.498 8.150 -0.050 0.102 0.442 26 V N -0.344 119.505 119.914 -0.107 0.000 2.261 26 V HA -0.554 nan 4.120 nan 0.000 0.246 26 V C 2.086 178.133 176.094 -0.079 0.000 1.047 26 V CA 4.622 66.872 62.300 -0.083 0.000 1.015 26 V CB -1.016 30.758 31.823 -0.082 0.000 0.642 26 V HN -0.067 7.989 8.190 -0.099 0.074 0.446 27 D N -1.013 119.335 120.400 -0.086 0.000 2.108 27 D HA -0.375 nan 4.640 nan 0.000 0.190 27 D C 2.303 178.556 176.300 -0.079 0.000 0.995 27 D CA 3.662 57.617 54.000 -0.075 0.000 0.834 27 D CB -0.758 39.996 40.800 -0.076 0.000 0.967 27 D HN 0.225 8.539 8.370 -0.094 0.000 0.446 28 E N 0.113 120.245 120.200 -0.113 0.000 2.058 28 E HA -0.261 nan 4.350 nan 0.000 0.194 28 E C 2.668 179.217 176.600 -0.086 0.000 0.997 28 E CA 2.578 58.905 56.400 -0.121 0.000 0.801 28 E CB -0.286 29.294 29.700 -0.200 0.000 0.746 28 E HN -0.439 7.838 8.360 -0.138 0.000 0.450 29 L N -2.140 119.029 121.223 -0.089 0.000 2.141 29 L HA -0.322 nan 4.340 nan 0.000 0.209 29 L C 2.018 178.893 176.870 0.009 0.000 1.094 29 L CA 2.606 57.439 54.840 -0.011 0.000 0.763 29 L CB -0.359 41.697 42.059 -0.004 0.000 0.908 29 L HN 0.027 8.180 8.230 -0.129 0.000 0.437 30 S N -0.849 114.839 115.700 -0.020 0.000 2.355 30 S HA -0.281 nan 4.470 nan 0.000 0.222 30 S C 2.426 177.017 174.600 -0.015 0.000 1.031 30 S CA 3.433 61.623 58.200 -0.016 0.000 0.993 30 S CB -0.198 62.986 63.200 -0.027 0.000 0.859 30 S HN 0.182 8.373 8.310 -0.041 0.094 0.453 31 R N 1.851 122.337 120.500 -0.024 0.000 2.105 31 R HA -0.273 nan 4.340 nan 0.000 0.239 31 R C 2.026 178.319 176.300 -0.011 0.000 1.135 31 R CA 2.782 58.869 56.100 -0.022 0.000 0.967 31 R CB -0.161 30.120 30.300 -0.031 0.000 0.861 31 R HN 0.259 8.402 8.270 -0.034 0.108 0.442 32 Q N -3.764 116.037 119.800 0.002 0.000 2.488 32 Q HA -0.104 nan 4.340 nan 0.000 0.211 32 Q C 0.416 176.416 176.000 0.000 0.000 0.967 32 Q CA 0.458 56.274 55.803 0.021 0.000 0.926 32 Q CB 0.408 29.196 28.738 0.084 0.000 0.992 32 Q HN -0.411 7.751 8.270 0.002 0.109 0.506 33 G N -2.401 106.395 108.800 -0.008 0.000 2.141 33 G HA2 -0.425 nan 3.960 nan 0.000 0.242 33 G HA3 -0.425 nan 3.960 nan 0.000 0.242 33 G C -0.107 174.775 174.900 -0.030 0.000 0.982 33 G CA -0.017 45.069 45.100 -0.024 0.000 0.662 33 G HN -0.053 8.018 8.290 -0.005 0.215 0.527 34 C N 0.209 119.507 119.300 -0.004 0.000 2.605 34 C HA 0.072 nan 4.460 nan 0.000 0.404 34 C C 0.719 175.713 174.990 0.006 0.000 1.284 34 C CA 0.052 59.071 59.018 0.003 0.000 2.199 34 C CB 0.439 28.243 27.740 0.106 0.000 2.647 34 C HN -0.249 7.949 8.230 0.017 0.042 0.604 35 T N 7.040 121.594 114.554 0.000 0.000 2.737 35 T HA 0.107 nan 4.350 nan 0.000 0.296 35 T C -1.466 173.252 174.700 0.029 0.000 0.922 35 T CA 1.193 63.297 62.100 0.007 0.000 1.079 35 T CB -0.001 68.867 68.868 0.001 0.000 0.892 35 T HN 0.758 8.988 8.240 -0.017 0.000 0.514 36 V N 6.916 126.843 119.914 0.021 0.000 2.555 36 V HA 0.644 nan 4.120 nan 0.000 0.302 36 V C -0.495 175.607 176.094 0.014 0.000 1.038 36 V CA -1.021 61.291 62.300 0.021 0.000 0.887 36 V CB 2.083 33.908 31.823 0.004 0.000 0.991 36 V HN 0.420 8.617 8.190 0.011 0.000 0.434 37 T N 7.811 122.375 114.554 0.016 0.000 2.886 37 T HA 0.419 nan 4.350 nan 0.000 0.292 37 T C -2.093 172.607 174.700 -0.000 0.000 1.012 37 T CA -0.777 61.333 62.100 0.016 0.000 0.982 37 T CB 2.354 71.244 68.868 0.036 0.000 1.018 37 T HN 0.399 8.650 8.240 0.018 0.000 0.451 38 V N 3.409 123.323 119.914 -0.000 0.000 2.531 38 V HA 0.502 nan 4.120 nan 0.000 0.301 38 V C -0.775 175.329 176.094 0.017 0.000 1.034 38 V CA -1.277 61.016 62.300 -0.011 0.000 0.865 38 V CB 2.310 34.114 31.823 -0.032 0.000 0.995 38 V HN 0.170 8.366 8.190 0.010 0.000 0.424 39 S N 8.482 124.183 115.700 0.002 0.000 2.512 39 S HA 0.232 nan 4.470 nan 0.000 0.291 39 S C -1.785 172.849 174.600 0.056 0.000 1.151 39 S CA -1.499 56.710 58.200 0.015 0.000 1.120 39 S CB 0.453 63.622 63.200 -0.052 0.000 1.029 39 S HN 0.790 9.078 8.310 -0.037 0.000 0.485 40 D N 7.364 127.848 120.400 0.139 0.000 2.551 40 D HA 0.111 nan 4.640 nan 0.000 0.223 40 D C 0.710 177.120 176.300 0.183 0.000 1.144 40 D CA -2.102 52.065 54.000 0.277 0.000 1.025 40 D CB -0.553 40.419 40.800 0.286 0.000 1.085 40 D HN 0.316 8.757 8.370 0.118 0.000 0.506 41 L N 1.841 123.101 121.223 0.061 0.000 2.030 41 L HA -0.586 nan 4.340 nan 0.000 0.222 41 L C 1.554 178.442 176.870 0.029 0.000 1.082 41 L CA 3.510 58.342 54.840 -0.013 0.000 0.785 41 L CB -0.574 41.365 42.059 -0.199 0.000 0.895 41 L HN -0.424 7.787 8.230 0.022 0.033 0.439 42 Y N -3.550 116.791 120.300 0.068 0.000 2.224 42 Y HA -0.390 nan 4.550 nan 0.000 0.289 42 Y C 2.265 178.227 175.900 0.104 0.000 1.146 42 Y CA 3.084 61.228 58.100 0.073 0.000 1.182 42 Y CB -0.844 37.629 38.460 0.021 0.000 0.983 42 Y HN -0.091 8.263 8.280 0.124 0.000 0.524 43 A N -1.349 121.634 122.820 0.273 0.000 1.968 43 A HA -0.200 nan 4.320 nan 0.000 0.217 43 A C 1.199 178.884 177.584 0.169 0.000 1.169 43 A CA 2.381 54.539 52.037 0.203 0.000 0.638 43 A CB -0.454 18.660 19.000 0.190 0.000 0.812 43 A HN -0.601 7.931 8.150 0.292 -0.207 0.446 44 M N -4.541 115.166 119.600 0.178 0.000 2.562 44 M HA -0.116 nan 4.480 nan 0.000 0.257 44 M C -0.543 175.863 176.300 0.177 0.000 1.099 44 M CA 0.763 56.171 55.300 0.180 0.000 1.099 44 M CB 0.548 33.285 32.600 0.227 0.000 1.427 44 M HN -0.438 7.863 8.290 0.187 0.102 0.489 45 N N -3.440 115.361 118.700 0.168 0.000 2.725 45 N HA -0.263 nan 4.740 nan 0.000 0.251 45 N C -0.436 175.151 175.510 0.129 0.000 1.031 45 N CA 1.058 54.187 53.050 0.132 0.000 0.720 45 N CB -1.025 37.521 38.487 0.099 0.000 0.930 45 N HN -0.725 7.566 8.380 0.177 0.195 0.543 46 F N -0.124 119.838 119.950 0.020 0.000 2.608 46 F HA -0.245 nan 4.527 nan 0.000 0.380 46 F C -0.097 175.714 175.800 0.019 0.000 1.083 46 F CA 1.260 59.282 58.000 0.036 0.000 1.266 46 F CB 0.890 39.930 39.000 0.067 0.000 1.076 46 F HN -0.420 8.051 8.300 0.281 -0.003 0.574 47 E N 8.474 128.287 120.200 -0.645 0.000 2.166 47 E HA 0.203 nan 4.350 nan 0.000 0.279 47 E C -1.898 174.492 176.600 -0.350 0.000 1.095 47 E CA -3.081 53.068 56.400 -0.418 0.000 0.888 47 E CB 0.140 29.599 29.700 -0.401 0.000 1.041 47 E HN 0.302 8.041 8.360 -1.035 0.000 0.414 48 P HA -0.019 nan 4.420 nan 0.000 0.226 48 P C -0.493 176.793 177.300 -0.024 0.000 1.161 48 P CA 0.329 63.449 63.100 0.033 0.000 0.804 48 P CB 0.331 32.065 31.700 0.056 0.000 0.829 49 R N -0.049 120.411 120.500 -0.068 0.000 2.449 49 R HA -0.120 nan 4.340 nan 0.000 0.296 49 R C -0.623 175.594 176.300 -0.139 0.000 1.047 49 R CA 0.008 56.055 56.100 -0.089 0.000 1.018 49 R CB 0.101 30.358 30.300 -0.072 0.000 0.962 49 R HN -0.523 7.951 8.270 -0.074 -0.249 0.428 50 A N 5.338 128.006 122.820 -0.254 0.000 2.415 50 A HA 0.144 nan 4.320 nan 0.000 0.309 50 A C -0.941 176.407 177.584 -0.394 0.000 1.356 50 A CA -0.083 51.595 52.037 -0.599 0.000 0.998 50 A CB -0.496 17.828 19.000 -1.127 0.000 1.145 50 A HN 0.289 8.304 8.150 -0.225 0.000 0.545 51 T N 0.085 114.614 114.554 -0.041 0.000 2.864 51 T HA 0.339 nan 4.350 nan 0.000 0.289 51 T C -0.590 174.247 174.700 0.227 0.000 1.082 51 T CA -1.927 60.230 62.100 0.096 0.000 1.009 51 T CB 2.567 71.421 68.868 -0.023 0.000 1.234 51 T HN -0.405 8.035 8.240 0.047 -0.172 0.526 52 D N -2.099 118.184 120.400 -0.195 0.000 2.378 52 D HA -0.198 nan 4.640 nan 0.000 0.222 52 D C 1.347 177.585 176.300 -0.103 0.000 0.980 52 D CA 2.274 56.038 54.000 -0.394 0.000 0.907 52 D CB -1.013 39.187 40.800 -1.000 0.000 0.899 52 D HN 0.408 8.565 8.370 -0.355 0.000 0.527 53 K N -1.389 118.982 120.400 -0.048 0.000 2.486 53 K HA -0.130 nan 4.320 nan 0.000 0.194 53 K C 0.583 177.195 176.600 0.021 0.000 1.033 53 K CA 1.688 57.959 56.287 -0.026 0.000 1.004 53 K CB -0.149 32.328 32.500 -0.039 0.000 0.798 53 K HN -0.579 7.569 8.250 -0.046 0.074 0.495 54 D N -2.742 117.717 120.400 0.098 0.000 2.347 54 D HA 0.034 nan 4.640 nan 0.000 0.213 54 D C -0.686 175.657 176.300 0.071 0.000 0.985 54 D CA 1.179 55.248 54.000 0.115 0.000 0.879 54 D CB 0.679 41.638 40.800 0.265 0.000 0.919 54 D HN -0.344 7.948 8.370 0.157 0.172 0.526 55 I N -1.748 118.862 120.570 0.067 0.000 2.525 55 I HA 0.207 nan 4.170 nan 0.000 0.301 55 I C 0.166 176.292 176.117 0.014 0.000 0.992 55 I CA -0.611 60.714 61.300 0.041 0.000 1.162 55 I CB 2.158 40.203 38.000 0.074 0.000 1.332 55 I HN -0.709 7.382 8.210 0.074 0.163 0.458 56 T N 5.250 119.805 114.554 0.003 0.000 2.959 56 T HA 0.244 nan 4.350 nan 0.000 0.254 56 T C 0.149 174.843 174.700 -0.010 0.000 1.003 56 T CA 0.311 62.406 62.100 -0.008 0.000 0.950 56 T CB 0.772 69.633 68.868 -0.012 0.000 1.090 56 T HN 0.669 8.910 8.240 0.002 0.000 0.503 57 G N 1.598 110.394 108.800 -0.007 0.000 2.532 57 G HA2 0.179 nan 3.960 nan 0.000 0.291 57 G HA3 0.179 nan 3.960 nan 0.000 0.291 57 G C -1.536 173.363 174.900 -0.002 0.000 1.349 57 G CA -0.412 44.683 45.100 -0.009 0.000 1.038 57 G HN -0.510 7.778 8.290 -0.003 0.000 0.518 58 T N 2.001 116.553 114.554 -0.003 0.000 2.784 58 T HA -0.051 nan 4.350 nan 0.000 0.291 58 T C 0.038 174.746 174.700 0.013 0.000 0.942 58 T CA 0.756 62.857 62.100 0.002 0.000 1.161 58 T CB -0.162 68.705 68.868 -0.002 0.000 0.885 58 T HN -0.143 8.092 8.240 -0.008 0.000 0.534 59 L N 6.791 128.032 121.223 0.030 0.000 2.514 59 L HA -0.025 nan 4.340 nan 0.000 0.280 59 L C 0.635 177.531 176.870 0.043 0.000 1.223 59 L CA 0.298 55.174 54.840 0.059 0.000 0.864 59 L CB 0.530 42.648 42.059 0.099 0.000 1.118 59 L HN 0.258 8.503 8.230 0.024 0.000 0.494 60 S N 4.743 120.466 115.700 0.037 0.000 2.399 60 S HA -0.227 nan 4.470 nan 0.000 0.231 60 S C 0.180 174.796 174.600 0.027 0.000 1.022 60 S CA 2.176 60.386 58.200 0.017 0.000 0.983 60 S CB 0.648 63.847 63.200 -0.001 0.000 0.803 60 S HN 0.333 8.988 8.310 0.043 -0.319 0.480 61 N N -0.741 117.989 118.700 0.051 0.000 2.685 61 N HA 0.286 nan 4.740 nan 0.000 0.252 61 N C -2.133 173.431 175.510 0.090 0.000 1.261 61 N CA -2.112 50.971 53.050 0.055 0.000 0.768 61 N CB 0.947 39.459 38.487 0.042 0.000 1.304 61 N HN -0.565 8.092 8.380 0.072 -0.233 0.536 62 P HA -0.049 nan 4.420 nan 0.000 0.237 62 P C -0.520 176.821 177.300 0.068 0.000 1.178 62 P CA 1.012 64.155 63.100 0.073 0.000 0.766 62 P CB 0.515 32.239 31.700 0.039 0.000 0.876 63 E N -0.295 119.942 120.200 0.062 0.000 2.060 63 E HA -0.066 nan 4.350 nan 0.000 0.189 63 E C -0.028 176.614 176.600 0.071 0.000 0.974 63 E CA 1.069 57.500 56.400 0.052 0.000 0.808 63 E CB 1.117 30.839 29.700 0.037 0.000 0.768 63 E HN -0.250 8.303 8.360 0.058 -0.159 0.453 64 V N 1.186 121.151 119.914 0.085 0.000 2.380 64 V HA 0.127 nan 4.120 nan 0.000 0.286 64 V C -1.593 174.585 176.094 0.140 0.000 1.015 64 V CA -1.116 61.242 62.300 0.096 0.000 0.834 64 V CB 0.209 32.063 31.823 0.053 0.000 1.009 64 V HN -0.534 8.016 8.190 0.078 -0.314 0.428 65 F N 8.523 128.490 119.950 0.028 0.000 2.471 65 F HA -0.014 nan 4.527 nan 0.000 0.365 65 F C -1.311 174.523 175.800 0.058 0.000 1.095 65 F CA 0.043 58.068 58.000 0.042 0.000 1.174 65 F CB 0.296 39.325 39.000 0.048 0.000 1.105 65 F HN 0.217 8.689 8.300 0.286 0.000 0.535 66 N N 9.590 127.939 118.700 -0.586 0.000 2.524 66 N HA 0.130 nan 4.740 nan 0.000 0.261 66 N C -0.583 174.499 175.510 -0.713 0.000 0.998 66 N CA -1.451 51.300 53.050 -0.498 0.000 0.915 66 N CB 1.364 39.727 38.487 -0.207 0.000 1.187 66 N HN 0.195 8.314 8.380 -0.434 0.000 0.507 67 Y N 8.037 127.795 120.300 -0.903 0.000 2.081 67 Y HA -0.466 nan 4.550 nan 0.000 0.280 67 Y C 0.894 176.663 175.900 -0.218 0.000 1.163 67 Y CA 4.319 62.084 58.100 -0.558 0.000 1.135 67 Y CB 0.174 38.495 38.460 -0.232 0.000 0.970 67 Y HN 0.728 8.678 8.280 -0.550 0.000 0.498 68 G N -1.686 107.054 108.800 -0.100 0.000 2.446 68 G HA2 -0.475 nan 3.960 nan 0.000 0.217 68 G HA3 -0.475 nan 3.960 nan 0.000 0.217 68 G C 1.398 176.239 174.900 -0.098 0.000 1.168 68 G CA 2.135 47.185 45.100 -0.082 0.000 0.771 68 G HN -0.153 8.171 8.290 -0.010 -0.040 0.551 69 V N 2.760 122.616 119.914 -0.096 0.000 2.295 69 V HA -0.435 nan 4.120 nan 0.000 0.246 69 V C 2.570 178.622 176.094 -0.071 0.000 1.049 69 V CA 4.031 66.303 62.300 -0.046 0.000 1.024 69 V CB -0.612 31.178 31.823 -0.055 0.000 0.648 69 V HN 0.087 8.566 8.190 -0.123 -0.363 0.447 70 E N -1.992 118.120 120.200 -0.147 0.000 2.077 70 E HA -0.322 nan 4.350 nan 0.000 0.193 70 E C 2.711 179.247 176.600 -0.106 0.000 0.989 70 E CA 2.986 59.332 56.400 -0.089 0.000 0.800 70 E CB -0.613 29.086 29.700 -0.002 0.000 0.746 70 E HN 0.487 8.708 8.360 -0.230 0.000 0.452 71 T N -2.745 111.660 114.554 -0.249 0.000 2.867 71 T HA -0.230 nan 4.350 nan 0.000 0.268 71 T C 1.703 176.389 174.700 -0.023 0.000 1.057 71 T CA 4.282 66.248 62.100 -0.224 0.000 1.136 71 T CB -0.754 67.820 68.868 -0.491 0.000 0.874 71 T HN 0.416 8.425 8.240 -0.385 0.000 0.466 72 H N 2.900 121.893 119.070 -0.129 0.000 2.389 72 H HA -0.291 nan 4.556 nan 0.000 0.299 72 H C 1.637 176.968 175.328 0.005 0.000 1.081 72 H CA 3.297 59.303 56.048 -0.071 0.000 1.345 72 H CB 0.345 30.046 29.762 -0.102 0.000 1.393 72 H HN -0.278 8.009 8.280 0.012 0.000 0.520 73 E N -0.216 119.940 120.200 -0.074 0.000 2.072 73 E HA -0.260 nan 4.350 nan 0.000 0.190 73 E C 1.733 178.300 176.600 -0.054 0.000 0.982 73 E CA 1.959 58.281 56.400 -0.131 0.000 0.803 73 E CB -0.384 29.257 29.700 -0.098 0.000 0.755 73 E HN -0.339 7.913 8.360 -0.031 0.089 0.453 74 A N -0.732 122.080 122.820 -0.014 0.000 1.902 74 A HA -0.240 nan 4.320 nan 0.000 0.217 74 A C 1.952 179.540 177.584 0.008 0.000 1.181 74 A CA 2.887 54.920 52.037 -0.006 0.000 0.623 74 A CB -0.889 18.110 19.000 -0.001 0.000 0.818 74 A HN 0.021 8.162 8.150 -0.016 0.000 0.443 75 Y N -0.546 119.727 120.300 -0.045 0.000 2.145 75 Y HA -0.417 nan 4.550 nan 0.000 0.286 75 Y C 2.547 178.434 175.900 -0.022 0.000 1.145 75 Y CA 3.704 61.790 58.100 -0.024 0.000 1.148 75 Y CB 0.159 38.631 38.460 0.019 0.000 0.981 75 Y HN 0.046 8.328 8.280 0.179 0.106 0.507 76 K N -1.852 118.544 120.400 -0.007 0.000 2.362 76 K HA -0.231 nan 4.320 nan 0.000 0.200 76 K C 0.769 177.286 176.600 -0.137 0.000 1.046 76 K CA 2.228 58.459 56.287 -0.093 0.000 0.952 76 K CB -0.223 32.247 32.500 -0.050 0.000 0.753 76 K HN -0.619 7.707 8.250 0.126 0.000 0.466 77 Q N -3.343 116.383 119.800 -0.123 0.000 2.247 77 Q HA 0.038 nan 4.340 nan 0.000 0.211 77 Q C -1.020 174.912 176.000 -0.114 0.000 0.861 77 Q CA -0.794 54.949 55.803 -0.101 0.000 0.949 77 Q CB 0.321 29.018 28.738 -0.069 0.000 1.115 77 Q HN -0.797 7.230 8.270 -0.103 0.181 0.507 78 R N -1.478 118.922 120.500 -0.166 0.000 3.423 78 R HA -0.269 nan 4.340 nan 0.000 0.271 78 R C 0.048 176.292 176.300 -0.093 0.000 1.093 78 R CA 0.939 56.944 56.100 -0.159 0.000 0.730 78 R CB -1.766 28.448 30.300 -0.144 0.000 1.190 78 R HN -0.361 7.597 8.270 -0.216 0.183 0.437 79 S N -4.273 111.385 115.700 -0.070 0.000 2.741 79 S HA 0.159 nan 4.470 nan 0.000 0.247 79 S C -0.985 173.602 174.600 -0.023 0.000 1.050 79 S CA -0.513 57.663 58.200 -0.041 0.000 1.025 79 S CB 1.072 64.252 63.200 -0.033 0.000 0.897 79 S HN 0.259 8.412 8.310 -0.075 0.112 0.508 80 L N 0.903 122.112 121.223 -0.022 0.000 2.456 80 L HA 0.249 nan 4.340 nan 0.000 0.257 80 L C -0.211 176.656 176.870 -0.005 0.000 1.162 80 L CA -1.088 53.751 54.840 -0.002 0.000 0.808 80 L CB 1.333 43.400 42.059 0.013 0.000 1.136 80 L HN -0.355 7.791 8.230 -0.040 0.060 0.466 81 A N 0.759 123.581 122.820 0.004 0.000 2.462 81 A HA 0.071 nan 4.320 nan 0.000 0.243 81 A C 0.769 178.351 177.584 -0.004 0.000 1.076 81 A CA -0.054 51.982 52.037 -0.003 0.000 0.773 81 A CB 0.789 19.786 19.000 -0.005 0.000 1.010 81 A HN 0.249 8.408 8.150 0.015 0.000 0.493 82 S N 1.968 117.666 115.700 -0.003 0.000 2.370 82 S HA -0.459 nan 4.470 nan 0.000 0.226 82 S C 1.121 175.737 174.600 0.025 0.000 1.033 82 S CA 3.177 61.380 58.200 0.005 0.000 1.011 82 S CB -0.265 62.939 63.200 0.007 0.000 0.852 82 S HN 0.650 8.957 8.310 -0.006 0.000 0.457 83 D N 0.555 120.975 120.400 0.032 0.000 2.221 83 D HA -0.222 nan 4.640 nan 0.000 0.204 83 D C 1.847 178.233 176.300 0.144 0.000 0.982 83 D CA 2.499 56.554 54.000 0.091 0.000 0.857 83 D CB -1.204 39.615 40.800 0.032 0.000 0.934 83 D HN 0.586 8.961 8.370 0.009 0.000 0.475 84 I N -0.667 119.939 120.570 0.061 0.000 2.400 84 I HA -0.255 nan 4.170 nan 0.000 0.248 84 I C 1.605 177.695 176.117 -0.045 0.000 1.109 84 I CA 3.038 64.356 61.300 0.030 0.000 1.425 84 I CB 0.261 38.264 38.000 0.005 0.000 1.094 84 I HN -0.643 7.443 8.210 0.024 0.139 0.425 85 T N -0.095 114.437 114.554 -0.037 0.000 2.867 85 T HA -0.344 nan 4.350 nan 0.000 0.268 85 T C 2.025 176.696 174.700 -0.048 0.000 1.057 85 T CA 4.191 66.249 62.100 -0.070 0.000 1.136 85 T CB -0.957 67.882 68.868 -0.049 0.000 0.874 85 T HN -0.423 7.809 8.240 -0.014 0.000 0.466 86 D N 1.852 122.258 120.400 0.010 0.000 2.092 86 D HA -0.264 nan 4.640 nan 0.000 0.193 86 D C 2.196 178.530 176.300 0.057 0.000 0.994 86 D CA 3.638 57.665 54.000 0.045 0.000 0.828 86 D CB -0.616 40.236 40.800 0.087 0.000 0.963 86 D HN 0.304 8.675 8.370 0.025 0.014 0.450 87 E N -0.988 119.254 120.200 0.071 0.000 2.077 87 E HA -0.307 nan 4.350 nan 0.000 0.193 87 E C 2.609 179.227 176.600 0.030 0.000 0.989 87 E CA 2.759 59.223 56.400 0.106 0.000 0.800 87 E CB -0.532 29.198 29.700 0.050 0.000 0.746 87 E HN -0.727 7.682 8.360 0.082 0.000 0.452 88 Q N -1.128 118.562 119.800 -0.183 0.000 2.226 88 Q HA -0.308 nan 4.340 nan 0.000 0.204 88 Q C 2.633 178.568 176.000 -0.110 0.000 0.975 88 Q CA 2.878 58.403 55.803 -0.462 0.000 0.866 88 Q CB -0.267 27.878 28.738 -0.988 0.000 0.915 88 Q HN -0.149 7.935 8.270 -0.195 0.069 0.440 89 K N 0.507 120.897 120.400 -0.018 0.000 2.001 89 K HA -0.342 nan 4.320 nan 0.000 0.208 89 K C 2.096 178.767 176.600 0.118 0.000 1.048 89 K CA 3.491 59.813 56.287 0.059 0.000 0.932 89 K CB -0.207 32.319 32.500 0.044 0.000 0.715 89 K HN -0.142 7.952 8.250 -0.038 0.133 0.437 90 K N -0.520 119.956 120.400 0.127 0.000 2.044 90 K HA -0.387 nan 4.320 nan 0.000 0.210 90 K C 2.745 179.470 176.600 0.207 0.000 1.049 90 K CA 3.385 59.764 56.287 0.153 0.000 0.927 90 K CB -0.191 32.407 32.500 0.164 0.000 0.713 90 K HN -0.593 7.721 8.250 0.107 0.000 0.443 91 V N -1.164 118.928 119.914 0.297 0.000 2.358 91 V HA -0.354 nan 4.120 nan 0.000 0.246 91 V C 1.797 178.096 176.094 0.343 0.000 1.047 91 V CA 3.882 66.423 62.300 0.400 0.000 1.035 91 V CB -0.821 31.372 31.823 0.617 0.000 0.658 91 V HN 0.099 8.459 8.190 0.283 0.000 0.452 92 R N -0.587 120.131 120.500 0.362 0.000 2.105 92 R HA -0.411 nan 4.340 nan 0.000 0.239 92 R C 2.631 179.030 176.300 0.165 0.000 1.135 92 R CA 3.629 59.901 56.100 0.287 0.000 0.967 92 R CB -0.181 30.303 30.300 0.307 0.000 0.861 92 R HN 0.109 8.416 8.270 0.363 0.181 0.442 93 E N -2.166 118.123 120.200 0.149 0.000 2.250 93 E HA -0.140 nan 4.350 nan 0.000 0.192 93 E C -0.474 176.188 176.600 0.103 0.000 0.986 93 E CA 0.596 57.058 56.400 0.104 0.000 0.849 93 E CB 0.241 29.992 29.700 0.086 0.000 0.797 93 E HN -0.441 8.002 8.360 0.167 0.018 0.482 94 A N -0.788 122.115 122.820 0.138 0.000 2.483 94 A HA -0.168 nan 4.320 nan 0.000 0.238 94 A C -0.905 176.771 177.584 0.154 0.000 1.070 94 A CA 0.576 52.702 52.037 0.147 0.000 0.770 94 A CB 0.750 19.855 19.000 0.176 0.000 1.008 94 A HN -0.708 7.440 8.150 0.166 0.102 0.497 95 D N -1.065 119.438 120.400 0.172 0.000 2.380 95 D HA 0.189 nan 4.640 nan 0.000 0.212 95 D C -0.565 175.909 176.300 0.291 0.000 1.021 95 D CA 2.505 56.622 54.000 0.194 0.000 0.884 95 D CB 2.651 43.538 40.800 0.145 0.000 1.001 95 D HN 0.353 8.707 8.370 0.176 0.121 0.506 96 L N -1.758 119.643 121.223 0.297 0.000 2.455 96 L HA 0.534 nan 4.340 nan 0.000 0.264 96 L C -2.926 174.026 176.870 0.137 0.000 0.968 96 L CA -0.169 54.809 54.840 0.231 0.000 0.827 96 L CB 3.638 45.802 42.059 0.175 0.000 1.317 96 L HN -0.640 7.752 8.230 0.270 0.000 0.407 97 V N 6.703 126.656 119.914 0.066 0.000 2.409 97 V HA 0.661 nan 4.120 nan 0.000 0.291 97 V C -1.465 174.461 176.094 -0.281 0.000 1.020 97 V CA -1.307 60.907 62.300 -0.142 0.000 0.848 97 V CB 1.651 33.364 31.823 -0.182 0.000 0.990 97 V HN 0.561 8.812 8.190 0.102 0.000 0.430 98 I N 5.455 125.837 120.570 -0.313 0.000 2.441 98 I HA 0.642 nan 4.170 nan 0.000 0.295 98 I C -1.500 174.409 176.117 -0.347 0.000 0.994 98 I CA -1.462 59.733 61.300 -0.175 0.000 1.144 98 I CB 2.912 40.925 38.000 0.020 0.000 1.314 98 I HN 0.965 8.997 8.210 -0.296 0.000 0.445 99 F N 5.878 125.826 119.950 -0.004 0.000 2.402 99 F HA 0.461 nan 4.527 nan 0.000 0.355 99 F C -1.827 174.052 175.800 0.133 0.000 1.123 99 F CA -1.515 56.517 58.000 0.054 0.000 1.021 99 F CB 1.641 40.712 39.000 0.118 0.000 1.160 99 F HN 0.683 9.132 8.300 0.248 0.000 0.451 100 Q N 5.422 125.394 119.800 0.286 0.000 2.347 100 Q HA 0.831 nan 4.340 nan 0.000 0.262 100 Q C -1.915 174.225 176.000 0.233 0.000 0.980 100 Q CA -1.818 54.077 55.803 0.153 0.000 0.867 100 Q CB 1.817 30.692 28.738 0.229 0.000 1.242 100 Q HN 0.593 9.013 8.270 0.249 0.000 0.453 101 F N 1.429 121.363 119.950 -0.026 0.000 2.725 101 F HA 0.633 nan 4.527 nan 0.000 0.309 101 F C -3.396 172.358 175.800 -0.077 0.000 1.132 101 F CA -2.398 55.557 58.000 -0.075 0.000 0.957 101 F CB 1.639 40.564 39.000 -0.124 0.000 1.286 101 F HN 0.420 8.393 8.300 -0.544 0.000 0.440 102 P HA 0.373 nan 4.420 nan 0.000 0.282 102 P C -1.866 175.506 177.300 0.119 0.000 1.249 102 P CA -0.722 62.395 63.100 0.028 0.000 0.806 102 P CB 1.085 32.869 31.700 0.139 0.000 0.984 103 L N 2.439 123.697 121.223 0.058 0.000 2.418 103 L HA -0.026 nan 4.340 nan 0.000 0.274 103 L C -0.920 176.104 176.870 0.257 0.000 1.135 103 L CA 0.182 55.079 54.840 0.095 0.000 0.870 103 L CB 0.154 42.105 42.059 -0.181 0.000 1.154 103 L HN 0.115 8.325 8.230 -0.033 0.000 0.462 104 Y N 6.895 127.212 120.300 0.029 0.000 2.388 104 Y HA 0.180 nan 4.550 nan 0.000 0.328 104 Y C -0.522 175.435 175.900 0.096 0.000 0.963 104 Y CA -2.211 55.859 58.100 -0.050 0.000 1.240 104 Y CB 0.351 38.827 38.460 0.026 0.000 1.118 104 Y HN 0.569 9.033 8.280 0.308 0.000 0.484 105 W N 5.554 126.990 121.300 0.226 0.000 6.199 105 W HA -0.369 nan 4.660 nan 0.000 0.416 105 W C -0.990 175.729 176.519 0.334 0.000 1.636 105 W CA 0.211 57.679 57.345 0.205 0.000 1.040 105 W CB -2.009 27.510 29.460 0.098 0.000 2.854 105 W HN 0.481 8.435 8.180 -0.377 0.000 1.467 106 F N -4.097 115.944 119.950 0.153 0.000 3.084 106 F HA -0.413 nan 4.527 nan 0.000 0.286 106 F C -1.397 174.434 175.800 0.052 0.000 0.855 106 F CA 0.976 58.976 58.000 0.001 0.000 1.091 106 F CB -2.467 36.671 39.000 0.229 0.000 1.177 106 F HN 0.284 8.943 8.300 0.598 0.000 0.542 107 S N -3.037 112.804 115.700 0.235 0.000 2.873 107 S HA 0.247 nan 4.470 nan 0.000 0.303 107 S C -2.058 172.611 174.600 0.116 0.000 1.222 107 S CA -1.419 56.897 58.200 0.194 0.000 0.923 107 S CB 2.166 65.494 63.200 0.213 0.000 1.286 107 S HN -0.627 7.697 8.310 0.247 0.135 0.571 108 V N -2.587 117.273 119.914 -0.090 0.000 2.644 108 V HA 0.561 nan 4.120 nan 0.000 0.295 108 V C -2.187 173.809 176.094 -0.164 0.000 1.053 108 V CA -3.464 58.598 62.300 -0.397 0.000 0.987 108 V CB -0.473 30.890 31.823 -0.768 0.000 1.006 108 V HN 0.297 8.446 8.190 -0.069 0.000 0.472 109 P HA -0.001 nan 4.420 nan 0.000 0.268 109 P C -0.141 177.142 177.300 -0.029 0.000 1.208 109 P CA 0.177 63.169 63.100 -0.180 0.000 0.777 109 P CB 0.657 32.061 31.700 -0.494 0.000 0.875 110 A N 4.352 127.243 122.820 0.117 0.000 1.917 110 A HA -0.310 nan 4.320 nan 0.000 0.219 110 A C 2.130 179.732 177.584 0.030 0.000 1.182 110 A CA 3.271 55.360 52.037 0.086 0.000 0.633 110 A CB -0.332 18.745 19.000 0.127 0.000 0.819 110 A HN 0.640 8.945 8.150 0.259 0.000 0.448 111 I N -2.327 118.218 120.570 -0.041 0.000 2.264 111 I HA -0.364 nan 4.170 nan 0.000 0.248 111 I C 1.118 177.240 176.117 0.008 0.000 1.111 111 I CA 2.690 63.949 61.300 -0.068 0.000 1.382 111 I CB 0.133 37.894 38.000 -0.398 0.000 1.060 111 I HN -0.162 8.017 8.210 -0.052 0.000 0.418 112 L N -0.653 120.512 121.223 -0.097 0.000 2.131 112 L HA -0.232 nan 4.340 nan 0.000 0.206 112 L C 1.517 178.402 176.870 0.026 0.000 1.087 112 L CA 2.706 57.491 54.840 -0.090 0.000 0.767 112 L CB -0.768 41.116 42.059 -0.292 0.000 0.917 112 L HN -0.513 7.511 8.230 -0.157 0.111 0.441 113 K N -0.136 120.258 120.400 -0.009 0.000 2.097 113 K HA -0.260 nan 4.320 nan 0.000 0.206 113 K C 2.496 179.168 176.600 0.119 0.000 1.049 113 K CA 2.503 58.807 56.287 0.028 0.000 0.933 113 K CB -0.783 31.725 32.500 0.015 0.000 0.717 113 K HN 0.039 8.181 8.250 -0.044 0.081 0.442 114 G N -2.325 106.570 108.800 0.159 0.000 2.422 114 G HA2 -0.304 nan 3.960 nan 0.000 0.218 114 G HA3 -0.304 nan 3.960 nan 0.000 0.218 114 G C 0.264 175.391 174.900 0.379 0.000 1.146 114 G CA 1.811 47.040 45.100 0.217 0.000 0.769 114 G HN 0.175 8.539 8.290 0.129 0.003 0.547 115 W N 3.004 124.450 121.300 0.244 0.000 2.335 115 W HA -0.426 nan 4.660 nan 0.000 0.311 115 W C 1.656 178.271 176.519 0.160 0.000 1.213 115 W CA 4.313 61.744 57.345 0.144 0.000 1.274 115 W CB 0.163 29.501 29.460 -0.203 0.000 1.148 115 W HN -0.448 7.914 8.180 0.455 0.091 0.498 116 M N -2.865 117.003 119.600 0.447 0.000 2.117 116 M HA -0.548 nan 4.480 nan 0.000 0.262 116 M C 2.338 178.718 176.300 0.134 0.000 1.065 116 M CA 4.314 59.790 55.300 0.293 0.000 1.114 116 M CB -0.394 32.345 32.600 0.232 0.000 1.361 116 M HN -0.293 8.278 8.290 0.469 0.000 0.408 117 D N -0.705 119.773 120.400 0.130 0.000 2.097 117 D HA -0.212 nan 4.640 nan 0.000 0.195 117 D C 2.676 179.077 176.300 0.169 0.000 0.989 117 D CA 2.928 56.998 54.000 0.115 0.000 0.827 117 D CB -0.429 40.410 40.800 0.064 0.000 0.966 117 D HN 0.151 8.545 8.370 0.151 0.067 0.456 118 R N -1.600 118.992 120.500 0.153 0.000 2.100 118 R HA -0.019 nan 4.340 nan 0.000 0.220 118 R C 2.273 178.602 176.300 0.049 0.000 1.091 118 R CA 1.894 58.102 56.100 0.181 0.000 0.986 118 R CB 0.641 31.043 30.300 0.171 0.000 0.888 118 R HN -0.073 8.288 8.270 0.151 0.000 0.444 119 V N -1.421 118.408 119.914 -0.140 0.000 2.346 119 V HA -0.150 nan 4.120 nan 0.000 0.244 119 V C 1.338 177.374 176.094 -0.096 0.000 1.037 119 V CA 3.488 65.594 62.300 -0.323 0.000 1.029 119 V CB 0.273 31.503 31.823 -0.988 0.000 0.663 119 V HN 0.118 8.198 8.190 -0.183 0.000 0.454 120 L N -0.283 120.946 121.223 0.010 0.000 2.650 120 L HA -0.014 nan 4.340 nan 0.000 0.239 120 L C 0.055 177.071 176.870 0.243 0.000 1.412 120 L CA -0.556 54.423 54.840 0.232 0.000 1.219 120 L CB -2.478 39.739 42.059 0.262 0.000 1.534 120 L HN -0.340 7.851 8.230 -0.066 0.000 0.430 121 C N -0.908 118.467 119.300 0.126 0.000 2.580 121 C HA 0.220 nan 4.460 nan 0.000 0.371 121 C C -0.606 174.183 174.990 -0.335 0.000 1.308 121 C CA -3.160 55.847 59.018 -0.019 0.000 2.428 121 C CB 2.004 29.700 27.740 -0.073 0.000 2.529 121 C HN 0.113 8.340 8.230 0.123 0.077 0.657 122 Q N 2.844 122.303 119.800 -0.569 0.000 2.337 122 Q HA -0.289 nan 4.340 nan 0.000 0.270 122 Q C 0.701 176.220 176.000 -0.803 0.000 1.002 122 Q CA 1.403 56.496 55.803 -1.183 0.000 0.888 122 Q CB 0.289 28.405 28.738 -1.037 0.000 1.222 122 Q HN 0.448 8.531 8.270 -0.312 0.000 0.400 123 G N 5.260 113.585 108.800 -0.793 0.000 2.345 123 G HA2 -0.328 nan 3.960 nan 0.000 0.218 123 G HA3 -0.328 nan 3.960 nan 0.000 0.218 123 G C -0.832 173.717 174.900 -0.585 0.000 1.058 123 G CA 0.550 45.412 45.100 -0.397 0.000 0.632 123 G HN 0.968 8.675 8.290 -0.971 0.000 0.508 124 F N 2.627 121.954 119.950 -1.039 0.000 2.208 124 F HA 0.080 nan 4.527 nan 0.000 0.282 124 F C -0.722 174.875 175.800 -0.339 0.000 1.071 124 F CA 1.291 58.836 58.000 -0.759 0.000 1.228 124 F CB 0.982 39.519 39.000 -0.772 0.000 1.088 124 F HN -0.719 7.016 8.300 -0.788 0.093 0.512 125 A N -2.608 119.877 122.820 -0.559 0.000 2.081 125 A HA 0.043 nan 4.320 nan 0.000 0.214 125 A C -1.719 175.813 177.584 -0.087 0.000 1.158 125 A CA 1.277 53.082 52.037 -0.386 0.000 0.724 125 A CB 1.645 20.670 19.000 0.043 0.000 0.826 125 A HN 0.002 7.978 8.150 -0.291 0.000 0.463 126 F N -9.695 110.119 119.950 -0.227 0.000 2.807 126 F HA 0.496 nan 4.527 nan 0.000 0.316 126 F C -3.383 172.322 175.800 -0.159 0.000 1.162 126 F CA -1.710 56.179 58.000 -0.185 0.000 0.910 126 F CB 1.191 40.100 39.000 -0.151 0.000 1.314 126 F HN -0.923 7.001 8.300 -0.627 0.000 0.454 127 D N -1.142 119.255 120.400 -0.004 0.000 2.579 127 D HA 0.339 nan 4.640 nan 0.000 0.257 127 D C -1.792 174.633 176.300 0.208 0.000 1.176 127 D CA -1.183 52.777 54.000 -0.067 0.000 0.914 127 D CB 4.474 45.242 40.800 -0.054 0.000 1.431 127 D HN 0.023 8.391 8.370 0.190 0.116 0.454 128 I N 1.823 122.483 120.570 0.151 0.000 2.405 128 I HA 0.176 nan 4.170 nan 0.000 0.280 128 I C -1.444 174.768 176.117 0.159 0.000 1.027 128 I CA -2.496 58.947 61.300 0.239 0.000 1.161 128 I CB -0.031 38.080 38.000 0.185 0.000 1.300 128 I HN -0.026 8.212 8.210 0.045 0.000 0.463 129 P HA 0.455 nan 4.420 nan 0.000 0.276 129 P C -1.400 175.949 177.300 0.081 0.000 1.252 129 P CA -0.708 62.486 63.100 0.155 0.000 0.802 129 P CB 2.105 33.832 31.700 0.044 0.000 1.035 130 G N -2.299 106.488 108.800 -0.022 0.000 2.511 130 G HA2 -0.200 nan 3.960 nan 0.000 0.230 130 G HA3 -0.200 nan 3.960 nan 0.000 0.230 130 G C -2.475 172.387 174.900 -0.064 0.000 1.264 130 G CA -0.317 44.736 45.100 -0.078 0.000 0.866 130 G HN 0.152 8.339 8.290 -0.172 0.000 0.523 131 F N -4.785 114.974 119.950 -0.318 0.000 2.692 131 F HA 0.858 nan 4.527 nan 0.000 0.320 131 F C -1.035 174.444 175.800 -0.534 0.000 1.123 131 F CA -2.384 55.181 58.000 -0.725 0.000 0.961 131 F CB 1.592 39.640 39.000 -1.587 0.000 1.383 131 F HN -0.602 7.189 8.300 -0.848 0.000 0.483 132 Y N -1.071 118.960 120.300 -0.448 0.000 2.851 132 Y HA -0.602 nan 4.550 nan 0.000 0.469 132 Y C 1.997 177.813 175.900 -0.140 0.000 1.167 132 Y CA 2.602 60.476 58.100 -0.376 0.000 2.635 132 Y CB -1.723 36.499 38.460 -0.397 0.000 1.196 132 Y HN 0.605 8.165 8.280 -0.989 0.127 0.625 133 D N 1.395 121.859 120.400 0.107 0.000 2.264 133 D HA -0.084 nan 4.640 nan 0.000 0.208 133 D C 0.582 176.868 176.300 -0.023 0.000 0.966 133 D CA 2.378 56.441 54.000 0.104 0.000 0.864 133 D CB -0.266 40.581 40.800 0.079 0.000 0.933 133 D HN 0.286 8.698 8.370 0.069 0.000 0.499 134 S N -2.198 113.426 115.700 -0.127 0.000 2.597 134 S HA 0.150 nan 4.470 nan 0.000 0.224 134 S C 0.534 175.044 174.600 -0.150 0.000 0.955 134 S CA 0.056 58.166 58.200 -0.151 0.000 0.933 134 S CB 0.842 63.913 63.200 -0.214 0.000 0.788 134 S HN -0.387 7.687 8.310 -0.195 0.119 0.488 135 G N 0.631 109.345 108.800 -0.144 0.000 2.353 135 G HA2 -0.111 nan 3.960 nan 0.000 0.239 135 G HA3 -0.111 nan 3.960 nan 0.000 0.239 135 G C -0.027 174.782 174.900 -0.152 0.000 1.295 135 G CA -0.100 44.912 45.100 -0.146 0.000 0.884 135 G HN -0.609 7.437 8.290 -0.109 0.178 0.537 136 L N 4.465 125.588 121.223 -0.166 0.000 2.261 136 L HA -0.341 nan 4.340 nan 0.000 0.216 136 L C 1.091 177.789 176.870 -0.287 0.000 1.114 136 L CA 2.470 57.182 54.840 -0.215 0.000 0.777 136 L CB -0.055 41.848 42.059 -0.261 0.000 0.910 136 L HN -0.021 8.134 8.230 -0.126 0.000 0.440 137 L N -4.171 116.831 121.223 -0.368 0.000 2.688 137 L HA 0.124 nan 4.340 nan 0.000 0.234 137 L C -0.414 176.207 176.870 -0.415 0.000 1.192 137 L CA -1.203 53.331 54.840 -0.510 0.000 0.984 137 L CB -1.462 40.070 42.059 -0.878 0.000 1.232 137 L HN -0.095 7.903 8.230 -0.326 0.037 0.465 138 Q N -0.817 118.841 119.800 -0.236 0.000 2.364 138 Q HA -0.207 nan 4.340 nan 0.000 0.267 138 Q C 0.945 176.879 176.000 -0.110 0.000 0.999 138 Q CA 0.875 56.595 55.803 -0.139 0.000 0.886 138 Q CB -0.091 28.595 28.738 -0.087 0.000 1.243 138 Q HN -0.252 7.790 8.270 -0.211 0.102 0.415 139 G N 3.251 112.016 108.800 -0.058 0.000 2.254 139 G HA2 -0.440 nan 3.960 nan 0.000 0.225 139 G HA3 -0.440 nan 3.960 nan 0.000 0.225 139 G C -0.904 174.004 174.900 0.013 0.000 1.003 139 G CA -0.382 44.705 45.100 -0.021 0.000 0.622 139 G HN 0.665 8.930 8.290 -0.040 0.000 0.507 140 K N 0.906 121.294 120.400 -0.019 0.000 2.087 140 K HA 0.285 nan 4.320 nan 0.000 0.255 140 K C -1.291 175.467 176.600 0.264 0.000 0.988 140 K CA -0.682 55.662 56.287 0.094 0.000 0.915 140 K CB 1.587 34.078 32.500 -0.015 0.000 1.043 140 K HN -0.599 7.495 8.250 -0.115 0.087 0.457 141 L N -1.015 120.414 121.223 0.344 0.000 2.342 141 L HA 0.912 nan 4.340 nan 0.000 0.271 141 L C -1.759 175.288 176.870 0.296 0.000 1.008 141 L CA -1.454 53.559 54.840 0.289 0.000 0.818 141 L CB 2.932 45.089 42.059 0.164 0.000 1.296 141 L HN -0.081 8.343 8.230 0.323 0.000 0.427 142 A N 0.950 123.845 122.820 0.125 0.000 2.475 142 A HA 1.057 nan 4.320 nan 0.000 0.301 142 A C -3.081 174.506 177.584 0.005 0.000 1.059 142 A CA -1.427 50.569 52.037 -0.068 0.000 0.710 142 A CB 3.705 22.440 19.000 -0.442 0.000 1.288 142 A HN 0.724 8.945 8.150 0.119 0.000 0.408 143 L N 0.211 121.470 121.223 0.059 0.000 2.482 143 L HA 0.621 nan 4.340 nan 0.000 0.263 143 L C -2.584 174.381 176.870 0.158 0.000 0.957 143 L CA -0.645 54.242 54.840 0.077 0.000 0.836 143 L CB 3.934 46.038 42.059 0.074 0.000 1.324 143 L HN 0.354 8.627 8.230 0.071 0.000 0.406 144 L N 4.369 125.649 121.223 0.095 0.000 2.272 144 L HA 0.469 nan 4.340 nan 0.000 0.289 144 L C -1.376 175.400 176.870 -0.157 0.000 1.032 144 L CA -0.953 53.947 54.840 0.100 0.000 0.810 144 L CB 0.777 42.914 42.059 0.131 0.000 1.205 144 L HN 0.629 8.884 8.230 0.041 0.000 0.422 145 S N 4.216 119.746 115.700 -0.284 0.000 2.474 145 S HA 0.573 nan 4.470 nan 0.000 0.320 145 S C -1.654 172.529 174.600 -0.695 0.000 1.067 145 S CA -1.298 56.555 58.200 -0.577 0.000 1.127 145 S CB 0.480 63.262 63.200 -0.696 0.000 0.971 145 S HN 0.756 8.990 8.310 -0.128 0.000 0.472 146 V N 7.285 126.787 119.914 -0.687 0.000 2.459 146 V HA 0.673 nan 4.120 nan 0.000 0.295 146 V C -0.951 174.832 176.094 -0.518 0.000 1.029 146 V CA -1.939 59.890 62.300 -0.784 0.000 0.874 146 V CB 2.340 33.798 31.823 -0.607 0.000 0.985 146 V HN 0.731 8.579 8.190 -0.569 0.000 0.438 147 T N 3.865 118.184 114.554 -0.391 0.000 2.895 147 T HA 0.732 nan 4.350 nan 0.000 0.283 147 T C -1.036 173.544 174.700 -0.200 0.000 1.014 147 T CA -2.548 59.428 62.100 -0.206 0.000 1.037 147 T CB 1.765 70.630 68.868 -0.005 0.000 1.006 147 T HN 0.239 8.216 8.240 -0.438 0.000 0.468 148 T N -0.424 114.031 114.554 -0.166 0.000 2.916 148 T HA 0.534 nan 4.350 nan 0.000 0.292 148 T C 0.128 174.844 174.700 0.026 0.000 1.055 148 T CA -1.151 60.904 62.100 -0.074 0.000 1.009 148 T CB 3.129 71.958 68.868 -0.066 0.000 1.118 148 T HN -0.330 7.810 8.240 -0.166 0.000 0.497 149 G N -0.515 108.327 108.800 0.070 0.000 2.459 149 G HA2 0.122 nan 3.960 nan 0.000 0.213 149 G HA3 0.122 nan 3.960 nan 0.000 0.213 149 G C -0.370 174.600 174.900 0.117 0.000 1.155 149 G CA 0.208 45.342 45.100 0.057 0.000 0.811 149 G HN 0.346 8.680 8.290 0.074 0.000 0.534 150 G N -0.075 108.867 108.800 0.237 0.000 2.569 150 G HA2 0.032 nan 3.960 nan 0.000 0.249 150 G HA3 0.032 nan 3.960 nan 0.000 0.249 150 G C -0.978 174.117 174.900 0.324 0.000 1.216 150 G CA -0.993 44.256 45.100 0.248 0.000 0.845 150 G HN -0.320 8.150 8.290 0.299 0.000 0.568 151 T N -3.482 111.165 114.554 0.154 0.000 2.847 151 T HA 0.154 nan 4.350 nan 0.000 0.279 151 T C 1.021 175.680 174.700 -0.068 0.000 0.984 151 T CA -2.003 60.140 62.100 0.072 0.000 0.988 151 T CB 2.421 71.274 68.868 -0.024 0.000 1.040 151 T HN -0.474 7.802 8.240 0.059 0.000 0.528 152 A N -0.077 122.451 122.820 -0.486 0.000 1.940 152 A HA -0.126 nan 4.320 nan 0.000 0.219 152 A C 1.194 178.521 177.584 -0.428 0.000 1.176 152 A CA 2.845 54.260 52.037 -1.036 0.000 0.631 152 A CB -0.914 17.510 19.000 -0.960 0.000 0.814 152 A HN 0.489 8.433 8.150 -0.343 0.000 0.446 153 E N -3.219 116.834 120.200 -0.245 0.000 2.110 153 E HA -0.198 nan 4.350 nan 0.000 0.193 153 E C 2.251 178.779 176.600 -0.118 0.000 0.988 153 E CA 2.189 58.499 56.400 -0.150 0.000 0.804 153 E CB -0.131 29.505 29.700 -0.107 0.000 0.745 153 E HN 0.083 8.298 8.360 -0.227 0.009 0.458 154 M N -1.133 118.392 119.600 -0.125 0.000 2.213 154 M HA -0.325 nan 4.480 nan 0.000 0.263 154 M C 2.097 178.254 176.300 -0.238 0.000 1.062 154 M CA 3.962 59.158 55.300 -0.174 0.000 1.105 154 M CB 0.399 32.865 32.600 -0.223 0.000 1.385 154 M HN -0.709 7.420 8.290 -0.118 0.090 0.417 155 Y N -2.792 117.483 120.300 -0.041 0.000 2.596 155 Y HA 0.001 nan 4.550 nan 0.000 0.316 155 Y C -1.347 174.499 175.900 -0.090 0.000 1.156 155 Y CA -0.561 57.541 58.100 0.003 0.000 1.300 155 Y CB -2.080 36.472 38.460 0.154 0.000 1.130 155 Y HN -0.532 7.617 8.280 -0.009 0.125 0.518 156 T N -5.300 109.246 114.554 -0.013 0.000 2.944 156 T HA 0.297 nan 4.350 nan 0.000 0.284 156 T C 1.152 175.827 174.700 -0.043 0.000 1.010 156 T CA -2.710 59.350 62.100 -0.067 0.000 1.025 156 T CB 2.258 71.079 68.868 -0.079 0.000 1.079 156 T HN -0.677 7.448 8.240 -0.037 0.092 0.516 157 K N 2.487 122.846 120.400 -0.068 0.000 2.089 157 K HA -0.339 nan 4.320 nan 0.000 0.210 157 K C 0.957 177.600 176.600 0.072 0.000 1.048 157 K CA 3.207 59.505 56.287 0.018 0.000 0.926 157 K CB -0.342 32.166 32.500 0.014 0.000 0.714 157 K HN 0.543 8.729 8.250 -0.106 0.000 0.448 158 T N -9.257 105.312 114.554 0.025 0.000 3.188 158 T HA 0.245 nan 4.350 nan 0.000 0.250 158 T C 0.662 175.371 174.700 0.014 0.000 1.077 158 T CA -0.850 61.265 62.100 0.024 0.000 0.967 158 T CB -1.077 67.794 68.868 0.006 0.000 1.006 158 T HN -0.249 7.985 8.240 -0.004 0.004 0.552 159 G N 1.394 110.200 108.800 0.010 0.000 2.537 159 G HA2 0.047 nan 3.960 nan 0.000 0.273 159 G HA3 0.047 nan 3.960 nan 0.000 0.273 159 G C -0.193 174.713 174.900 0.011 0.000 1.189 159 G CA -1.422 43.670 45.100 -0.014 0.000 0.881 159 G HN -0.493 7.577 8.290 0.018 0.231 0.535 160 V N -0.751 119.155 119.914 -0.013 0.000 2.626 160 V HA -0.267 nan 4.120 nan 0.000 0.252 160 V C 0.287 176.416 176.094 0.058 0.000 1.067 160 V CA 2.247 64.556 62.300 0.015 0.000 1.081 160 V CB -0.039 31.783 31.823 -0.002 0.000 0.686 160 V HN 0.344 8.511 8.190 -0.039 0.000 0.468 161 N N -3.628 115.072 118.700 0.000 0.000 2.353 161 N HA 0.077 nan 4.740 nan 0.000 0.185 161 N C -0.729 174.958 175.510 0.294 0.000 1.098 161 N CA -0.019 53.099 53.050 0.114 0.000 0.872 161 N CB 1.074 39.289 38.487 -0.455 0.000 0.970 161 N HN -0.162 8.131 8.380 -0.101 0.027 0.467 162 G N -1.198 107.735 108.800 0.221 0.000 2.829 162 G HA2 -0.323 nan 3.960 nan 0.000 0.628 162 G HA3 -0.323 nan 3.960 nan 0.000 0.628 162 G C -1.793 173.219 174.900 0.186 0.000 1.412 162 G CA -0.746 44.562 45.100 0.346 0.000 0.864 162 G HN -0.696 7.490 8.290 0.120 0.176 0.544 163 D N 0.132 120.408 120.400 -0.207 0.000 2.493 163 D HA -0.099 nan 4.640 nan 0.000 0.240 163 D C 1.947 178.018 176.300 -0.381 0.000 1.142 163 D CA 0.286 53.938 54.000 -0.581 0.000 0.872 163 D CB 0.855 40.881 40.800 -1.290 0.000 1.173 163 D HN -0.017 8.275 8.370 -0.131 0.000 0.467 164 S N 7.650 123.226 115.700 -0.207 0.000 2.402 164 S HA -0.414 nan 4.470 nan 0.000 0.233 164 S C 1.693 175.754 174.600 -0.898 0.000 1.030 164 S CA 3.269 61.211 58.200 -0.430 0.000 1.003 164 S CB 0.117 63.203 63.200 -0.191 0.000 0.813 164 S HN 0.489 8.726 8.310 -0.122 0.000 0.477 165 R N 0.184 120.321 120.500 -0.605 0.000 2.189 165 R HA -0.267 nan 4.340 nan 0.000 0.223 165 R C 2.300 178.529 176.300 -0.119 0.000 1.092 165 R CA 2.449 58.279 56.100 -0.449 0.000 0.989 165 R CB -0.416 29.491 30.300 -0.656 0.000 0.876 165 R HN -0.688 7.505 8.270 -0.568 -0.265 0.457 166 Y N -1.796 118.463 120.300 -0.067 0.000 2.097 166 Y HA -0.352 nan 4.550 nan 0.000 0.282 166 Y C 2.572 178.691 175.900 0.366 0.000 1.152 166 Y CA 1.383 59.644 58.100 0.269 0.000 1.136 166 Y CB -0.715 37.955 38.460 0.349 0.000 0.975 166 Y HN -0.108 7.794 8.280 -0.357 0.164 0.498 167 F N -3.788 116.434 119.950 0.453 0.000 2.502 167 F HA -0.096 nan 4.527 nan 0.000 0.298 167 F C 0.595 176.599 175.800 0.341 0.000 1.111 167 F CA 0.716 58.947 58.000 0.384 0.000 1.445 167 F CB -1.297 37.822 39.000 0.199 0.000 1.081 167 F HN -0.773 7.581 8.300 0.091 0.000 0.558 168 L N -1.857 119.504 121.223 0.230 0.000 2.291 168 L HA -0.279 nan 4.340 nan 0.000 0.214 168 L C 1.436 178.544 176.870 0.396 0.000 1.120 168 L CA 1.616 56.655 54.840 0.332 0.000 0.799 168 L CB -0.556 41.664 42.059 0.268 0.000 0.925 168 L HN -0.931 7.085 8.230 -0.090 0.160 0.446 169 W N 0.599 122.001 121.300 0.171 0.000 2.290 169 W HA -0.359 nan 4.660 nan 0.000 0.328 169 W C -1.841 174.749 176.519 0.118 0.000 1.272 169 W CA 4.884 62.192 57.345 -0.063 0.000 1.262 169 W CB -2.727 26.804 29.460 0.118 0.000 1.151 169 W HN -0.672 7.811 8.180 0.567 0.037 0.473 170 P HA -0.261 nan 4.420 nan 0.000 0.217 170 P C 1.331 178.612 177.300 -0.032 0.000 1.150 170 P CA 3.245 66.356 63.100 0.019 0.000 0.832 170 P CB -0.315 31.490 31.700 0.174 0.000 0.787 171 L N -3.526 117.724 121.223 0.043 0.000 2.023 171 L HA -0.350 nan 4.340 nan 0.000 0.205 171 L C 2.263 179.123 176.870 -0.017 0.000 1.073 171 L CA 3.321 58.152 54.840 -0.015 0.000 0.745 171 L CB -0.534 41.536 42.059 0.017 0.000 0.900 171 L HN -0.863 7.451 8.230 0.140 0.000 0.435 172 Q N -2.287 117.551 119.800 0.063 0.000 1.990 172 Q HA -0.387 nan 4.340 nan 0.000 0.200 172 Q C 2.466 178.523 176.000 0.095 0.000 0.980 172 Q CA 3.721 59.586 55.803 0.102 0.000 0.832 172 Q CB 0.119 29.005 28.738 0.247 0.000 0.897 172 Q HN 0.438 8.783 8.270 0.125 0.000 0.427 173 H N -0.169 118.811 119.070 -0.152 0.000 2.306 173 H HA -0.147 nan 4.556 nan 0.000 0.307 173 H C 2.278 177.516 175.328 -0.149 0.000 1.061 173 H CA 3.152 59.054 56.048 -0.243 0.000 1.359 173 H CB 0.382 29.556 29.762 -0.980 0.000 1.407 173 H HN -0.212 8.011 8.280 -0.095 0.000 0.517 174 G N -2.758 105.861 108.800 -0.302 0.000 2.442 174 G HA2 -0.370 nan 3.960 nan 0.000 0.219 174 G HA3 -0.370 nan 3.960 nan 0.000 0.219 174 G C 0.734 175.514 174.900 -0.201 0.000 1.141 174 G CA 2.143 47.105 45.100 -0.230 0.000 0.763 174 G HN 0.020 8.056 8.290 -0.423 0.000 0.554 175 T N 3.299 117.793 114.554 -0.101 0.000 3.146 175 T HA 0.157 nan 4.350 nan 0.000 0.235 175 T C 2.112 176.886 174.700 0.123 0.000 0.985 175 T CA 1.838 63.920 62.100 -0.030 0.000 1.265 175 T CB 0.290 69.134 68.868 -0.041 0.000 0.946 175 T HN -0.619 7.566 8.240 -0.091 0.000 0.418 176 L N 1.589 122.887 121.223 0.125 0.000 1.955 176 L HA -0.497 nan 4.340 nan 0.000 0.213 176 L C 1.653 178.763 176.870 0.399 0.000 1.072 176 L CA 4.020 59.020 54.840 0.267 0.000 0.755 176 L CB -0.351 41.749 42.059 0.067 0.000 0.888 176 L HN -0.109 8.143 8.230 0.037 0.000 0.432 177 H N -0.780 118.386 119.070 0.160 0.000 2.387 177 H HA -0.385 nan 4.556 nan 0.000 0.299 177 H C 2.814 178.227 175.328 0.142 0.000 1.099 177 H CA 2.730 58.874 56.048 0.160 0.000 1.315 177 H CB 0.391 30.217 29.762 0.107 0.000 1.380 177 H HN 0.098 8.544 8.280 0.277 0.000 0.513 178 F N 0.431 120.331 119.950 -0.083 0.000 2.161 178 F HA -0.297 nan 4.527 nan 0.000 0.300 178 F C 1.170 176.835 175.800 -0.225 0.000 1.089 178 F CA 3.695 61.359 58.000 -0.561 0.000 1.282 178 F CB 0.079 38.633 39.000 -0.745 0.000 1.010 178 F HN -0.395 8.001 8.300 0.172 0.007 0.485 179 C N -2.623 116.733 119.300 0.093 0.000 2.576 179 C HA 0.028 nan 4.460 nan 0.000 0.267 179 C C 0.063 175.025 174.990 -0.047 0.000 1.364 179 C CA 0.668 59.738 59.018 0.086 0.000 1.723 179 C CB -1.653 26.252 27.740 0.274 0.000 1.778 179 C HN -0.210 8.048 8.230 0.246 0.119 0.572 180 G N -2.126 106.692 108.800 0.029 0.000 2.213 180 G HA2 -0.356 nan 3.960 nan 0.000 0.226 180 G HA3 -0.356 nan 3.960 nan 0.000 0.226 180 G C -0.591 174.325 174.900 0.026 0.000 0.992 180 G CA -0.056 45.039 45.100 -0.008 0.000 0.632 180 G HN -0.082 8.081 8.290 0.126 0.203 0.511 181 F N 1.257 121.254 119.950 0.078 0.000 2.595 181 F HA -0.281 nan 4.527 nan 0.000 0.359 181 F C -0.108 175.700 175.800 0.013 0.000 1.147 181 F CA 2.233 60.273 58.000 0.067 0.000 1.341 181 F CB 0.432 39.498 39.000 0.110 0.000 1.104 181 F HN -0.767 7.607 8.300 0.241 0.071 0.603 182 K N 2.580 123.121 120.400 0.235 0.000 2.185 182 K HA 0.295 nan 4.320 nan 0.000 0.269 182 K C -1.682 174.957 176.600 0.065 0.000 0.987 182 K CA -0.898 55.426 56.287 0.061 0.000 0.865 182 K CB 1.843 34.364 32.500 0.035 0.000 1.090 182 K HN 0.537 8.976 8.250 0.315 0.000 0.450 183 V N 3.707 123.593 119.914 -0.046 0.000 2.407 183 V HA 0.561 nan 4.120 nan 0.000 0.278 183 V C -0.731 175.286 176.094 -0.128 0.000 1.037 183 V CA -0.945 61.310 62.300 -0.076 0.000 0.900 183 V CB 0.526 32.276 31.823 -0.122 0.000 0.983 183 V HN 0.592 8.711 8.190 -0.119 0.000 0.459 184 L N 4.978 126.151 121.223 -0.085 0.000 2.399 184 L HA 0.466 nan 4.340 nan 0.000 0.265 184 L C -0.590 176.215 176.870 -0.109 0.000 1.089 184 L CA -1.209 53.578 54.840 -0.088 0.000 0.802 184 L CB 1.434 43.464 42.059 -0.047 0.000 1.180 184 L HN 0.184 8.385 8.230 -0.047 0.000 0.454 185 A N 0.847 123.612 122.820 -0.092 0.000 2.587 185 A HA -0.055 nan 4.320 nan 0.000 0.235 185 A C -1.551 176.025 177.584 -0.014 0.000 1.044 185 A CA -1.254 50.757 52.037 -0.043 0.000 0.754 185 A CB -1.051 17.970 19.000 0.035 0.000 0.968 185 A HN 0.528 8.633 8.150 -0.075 0.000 0.509 186 P HA 0.102 nan 4.420 nan 0.000 0.272 186 P C -1.714 175.525 177.300 -0.102 0.000 1.230 186 P CA -0.489 62.587 63.100 -0.041 0.000 0.788 186 P CB 0.535 32.231 31.700 -0.007 0.000 0.949 187 Q N 1.731 121.388 119.800 -0.238 0.000 2.425 187 Q HA 0.339 nan 4.340 nan 0.000 0.254 187 Q C -1.638 174.108 176.000 -0.423 0.000 1.032 187 Q CA -1.249 54.341 55.803 -0.356 0.000 0.798 187 Q CB 1.095 29.388 28.738 -0.742 0.000 1.210 187 Q HN 0.620 8.729 8.270 -0.268 0.000 0.491 188 I N 6.886 127.233 120.570 -0.373 0.000 2.330 188 I HA 0.290 nan 4.170 nan 0.000 0.289 188 I C -0.316 175.482 176.117 -0.532 0.000 1.001 188 I CA -1.164 59.790 61.300 -0.576 0.000 1.193 188 I CB 1.136 38.612 38.000 -0.873 0.000 1.345 188 I HN 0.403 8.456 8.210 -0.262 0.000 0.461 189 S N 8.347 123.802 115.700 -0.409 0.000 2.921 189 S HA 0.241 nan 4.470 nan 0.000 0.244 189 S C -0.887 173.604 174.600 -0.182 0.000 1.291 189 S CA -1.167 56.951 58.200 -0.136 0.000 1.010 189 S CB -0.938 62.370 63.200 0.181 0.000 1.255 189 S HN 0.576 8.633 8.310 -0.423 0.000 0.492 190 F N 3.519 123.432 119.950 -0.061 0.000 2.602 190 F HA -0.352 nan 4.527 nan 0.000 0.367 190 F C 0.218 175.960 175.800 -0.097 0.000 1.126 190 F CA 1.365 59.330 58.000 -0.058 0.000 1.321 190 F CB 0.152 39.145 39.000 -0.013 0.000 1.094 190 F HN -0.532 7.751 8.300 -0.029 0.000 0.594 191 A N 3.318 126.216 122.820 0.130 0.000 2.253 191 A HA -0.314 nan 4.320 nan 0.000 0.278 191 A C -0.779 176.725 177.584 -0.133 0.000 1.381 191 A CA 0.198 52.241 52.037 0.010 0.000 0.771 191 A CB -1.781 17.250 19.000 0.053 0.000 1.092 191 A HN 0.189 8.463 8.150 0.207 0.000 0.360 192 P HA -0.300 nan 4.420 nan 0.000 0.216 192 P C 0.662 177.754 177.300 -0.348 0.000 1.153 192 P CA 2.326 65.059 63.100 -0.612 0.000 0.858 192 P CB -0.091 30.852 31.700 -1.261 0.000 0.789 193 E N -3.293 116.776 120.200 -0.217 0.000 2.160 193 E HA -0.260 nan 4.350 nan 0.000 0.195 193 E C 1.236 177.787 176.600 -0.083 0.000 0.991 193 E CA 2.007 58.338 56.400 -0.115 0.000 0.810 193 E CB -0.630 29.031 29.700 -0.065 0.000 0.742 193 E HN 0.210 8.439 8.360 -0.203 0.009 0.466 194 I N -2.628 117.897 120.570 -0.076 0.000 2.500 194 I HA -0.199 nan 4.170 nan 0.000 0.252 194 I C 0.650 176.736 176.117 -0.052 0.000 1.142 194 I CA 0.813 62.084 61.300 -0.048 0.000 1.451 194 I CB 0.536 38.518 38.000 -0.030 0.000 1.093 194 I HN -0.670 7.365 8.210 -0.088 0.122 0.430 195 A N -0.735 122.038 122.820 -0.078 0.000 2.492 195 A HA -0.032 nan 4.320 nan 0.000 0.236 195 A C -0.931 176.625 177.584 -0.046 0.000 1.078 195 A CA 0.160 52.158 52.037 -0.065 0.000 0.773 195 A CB 0.547 19.489 19.000 -0.097 0.000 1.023 195 A HN -0.422 7.565 8.150 -0.111 0.097 0.504 196 S N -0.553 115.133 115.700 -0.023 0.000 2.652 196 S HA 0.159 nan 4.470 nan 0.000 0.270 196 S C 0.709 175.310 174.600 0.003 0.000 1.243 196 S CA -1.677 56.518 58.200 -0.008 0.000 0.999 196 S CB 1.687 64.886 63.200 -0.001 0.000 0.973 196 S HN -0.069 8.506 8.310 -0.018 -0.276 0.544 197 E N 2.478 122.685 120.200 0.012 0.000 2.114 197 E HA -0.360 nan 4.350 nan 0.000 0.199 197 E C 1.889 178.513 176.600 0.039 0.000 1.008 197 E CA 3.646 60.063 56.400 0.028 0.000 0.810 197 E CB -0.473 29.241 29.700 0.024 0.000 0.739 197 E HN 0.778 9.143 8.360 0.008 0.000 0.456 198 E N -2.211 118.007 120.200 0.029 0.000 2.028 198 E HA -0.260 nan 4.350 nan 0.000 0.191 198 E C 2.593 179.219 176.600 0.044 0.000 0.988 198 E CA 2.989 59.409 56.400 0.033 0.000 0.799 198 E CB -0.632 29.082 29.700 0.023 0.000 0.755 198 E HN 0.207 8.564 8.360 0.021 0.015 0.447 199 E N -0.226 119.995 120.200 0.034 0.000 2.130 199 E HA -0.419 nan 4.350 nan 0.000 0.196 199 E C 2.781 179.425 176.600 0.073 0.000 0.998 199 E CA 3.003 59.427 56.400 0.040 0.000 0.806 199 E CB -0.246 29.464 29.700 0.016 0.000 0.738 199 E HN -0.495 7.879 8.360 0.023 0.000 0.459 200 R N -1.392 119.154 120.500 0.077 0.000 2.073 200 R HA -0.337 nan 4.340 nan 0.000 0.234 200 R C 2.336 178.789 176.300 0.255 0.000 1.134 200 R CA 3.456 59.668 56.100 0.186 0.000 0.952 200 R CB -0.154 30.241 30.300 0.159 0.000 0.850 200 R HN 0.256 8.543 8.270 0.047 0.011 0.433 201 K N -0.757 119.730 120.400 0.145 0.000 2.063 201 K HA -0.353 nan 4.320 nan 0.000 0.208 201 K C 2.512 179.170 176.600 0.096 0.000 1.048 201 K CA 3.244 59.592 56.287 0.103 0.000 0.928 201 K CB -0.435 32.104 32.500 0.064 0.000 0.713 201 K HN -0.420 7.823 8.250 0.110 0.073 0.442 202 G N -1.946 106.910 108.800 0.094 0.000 2.422 202 G HA2 -0.263 nan 3.960 nan 0.000 0.218 202 G HA3 -0.263 nan 3.960 nan 0.000 0.218 202 G C 1.372 176.339 174.900 0.111 0.000 1.146 202 G CA 1.992 47.142 45.100 0.084 0.000 0.769 202 G HN 0.087 8.347 8.290 0.089 0.083 0.547 203 M N 1.911 121.610 119.600 0.165 0.000 2.132 203 M HA -0.371 nan 4.480 nan 0.000 0.263 203 M C 2.272 178.670 176.300 0.163 0.000 1.065 203 M CA 4.065 59.492 55.300 0.213 0.000 1.122 203 M CB 0.025 32.863 32.600 0.396 0.000 1.365 203 M HN -0.300 8.004 8.290 0.180 0.093 0.411 204 V N -1.014 118.968 119.914 0.114 0.000 2.343 204 V HA -0.434 nan 4.120 nan 0.000 0.247 204 V C 1.670 177.807 176.094 0.071 0.000 1.051 204 V CA 4.217 66.519 62.300 0.003 0.000 1.036 204 V CB -1.406 30.381 31.823 -0.060 0.000 0.654 204 V HN 0.086 8.383 8.190 0.178 0.000 0.451 205 A N -1.419 121.439 122.820 0.064 0.000 1.877 205 A HA -0.361 nan 4.320 nan 0.000 0.216 205 A C 1.645 179.268 177.584 0.064 0.000 1.186 205 A CA 3.394 55.458 52.037 0.045 0.000 0.620 205 A CB -0.842 18.181 19.000 0.038 0.000 0.822 205 A HN 0.380 8.466 8.150 0.070 0.106 0.443 206 A N -1.474 121.404 122.820 0.097 0.000 1.940 206 A HA -0.298 nan 4.320 nan 0.000 0.219 206 A C 1.662 179.356 177.584 0.183 0.000 1.176 206 A CA 2.916 55.020 52.037 0.113 0.000 0.631 206 A CB -0.944 18.124 19.000 0.113 0.000 0.814 206 A HN 0.065 8.168 8.150 0.099 0.107 0.446 207 W N -1.158 120.109 121.300 -0.055 0.000 2.379 207 W HA -0.458 nan 4.660 nan 0.000 0.307 207 W C 1.509 177.977 176.519 -0.085 0.000 1.200 207 W CA 2.448 59.743 57.345 -0.082 0.000 1.297 207 W CB 0.485 29.875 29.460 -0.116 0.000 1.140 207 W HN -0.557 7.780 8.180 0.288 0.015 0.507 208 S N 0.094 115.727 115.700 -0.110 0.000 2.356 208 S HA -0.567 nan 4.470 nan 0.000 0.223 208 S C 1.874 176.357 174.600 -0.195 0.000 1.032 208 S CA 3.419 61.464 58.200 -0.258 0.000 1.005 208 S CB -0.414 62.703 63.200 -0.138 0.000 0.867 208 S HN -0.575 7.759 8.310 0.041 0.000 0.449 209 Q N 1.132 120.881 119.800 -0.085 0.000 2.096 209 Q HA -0.364 nan 4.340 nan 0.000 0.204 209 Q C 2.071 178.026 176.000 -0.075 0.000 0.982 209 Q CA 3.048 58.817 55.803 -0.057 0.000 0.850 209 Q CB -0.033 28.700 28.738 -0.009 0.000 0.901 209 Q HN 0.241 8.489 8.270 -0.038 0.000 0.422 210 R N -1.240 119.222 120.500 -0.064 0.000 2.092 210 R HA -0.219 nan 4.340 nan 0.000 0.231 210 R C 2.956 179.133 176.300 -0.204 0.000 1.119 210 R CA 2.776 58.837 56.100 -0.065 0.000 0.970 210 R CB -0.149 30.197 30.300 0.077 0.000 0.864 210 R HN -0.384 7.786 8.270 -0.019 0.088 0.440 211 L N -1.353 119.636 121.223 -0.389 0.000 2.191 211 L HA -0.319 nan 4.340 nan 0.000 0.212 211 L C 2.529 179.218 176.870 -0.302 0.000 1.103 211 L CA 2.561 57.105 54.840 -0.495 0.000 0.769 211 L CB -0.494 41.144 42.059 -0.701 0.000 0.908 211 L HN -0.027 7.859 8.230 -0.439 0.081 0.438 212 Q N -1.897 117.785 119.800 -0.195 0.000 2.181 212 Q HA -0.282 nan 4.340 nan 0.000 0.205 212 Q C 1.107 177.071 176.000 -0.059 0.000 0.980 212 Q CA 2.813 58.557 55.803 -0.098 0.000 0.862 212 Q CB 0.063 28.760 28.738 -0.068 0.000 0.905 212 Q HN -0.313 7.709 8.270 -0.200 0.127 0.429 213 T N -7.005 107.495 114.554 -0.091 0.000 3.228 213 T HA 0.389 nan 4.350 nan 0.000 0.278 213 T C 0.456 175.088 174.700 -0.114 0.000 1.014 213 T CA -1.486 60.582 62.100 -0.052 0.000 0.904 213 T CB 0.282 69.134 68.868 -0.026 0.000 1.110 213 T HN -0.497 7.556 8.240 -0.120 0.115 0.541 214 I N 3.429 123.831 120.570 -0.279 0.000 2.361 214 I HA -0.336 nan 4.170 nan 0.000 0.251 214 I C 0.381 176.237 176.117 -0.434 0.000 1.133 214 I CA 2.746 63.783 61.300 -0.439 0.000 1.413 214 I CB 0.191 37.768 38.000 -0.705 0.000 1.073 214 I HN -0.467 7.380 8.210 -0.308 0.179 0.424 215 W N -4.055 117.226 121.300 -0.032 0.000 2.937 215 W HA -0.177 nan 4.660 nan 0.000 0.245 215 W C 0.254 176.766 176.519 -0.013 0.000 1.306 215 W CA 0.976 58.309 57.345 -0.021 0.000 1.470 215 W CB -0.461 28.984 29.460 -0.025 0.000 1.132 215 W HN -0.170 7.822 8.180 -0.271 0.025 0.675 216 K N -3.406 117.068 120.400 0.123 0.000 2.361 216 K HA 0.037 nan 4.320 nan 0.000 0.194 216 K C 0.242 176.866 176.600 0.040 0.000 1.032 216 K CA -0.079 56.256 56.287 0.081 0.000 1.048 216 K CB 0.536 33.070 32.500 0.058 0.000 0.842 216 K HN -0.519 7.594 8.250 0.058 0.172 0.526 217 E N 0.735 120.939 120.200 0.008 0.000 2.404 217 E HA -0.127 nan 4.350 nan 0.000 0.261 217 E C -0.852 175.750 176.600 0.003 0.000 1.074 217 E CA 0.677 57.072 56.400 -0.008 0.000 0.917 217 E CB 0.759 30.434 29.700 -0.042 0.000 0.965 217 E HN -0.690 7.498 8.360 -0.012 0.165 0.433 218 E N 1.996 122.194 120.200 -0.003 0.000 2.222 218 E HA 0.305 nan 4.350 nan 0.000 0.272 218 E C -2.007 174.573 176.600 -0.034 0.000 0.982 218 E CA -2.481 53.914 56.400 -0.007 0.000 0.842 218 E CB 0.493 30.191 29.700 -0.002 0.000 1.144 218 E HN 0.076 8.434 8.360 -0.004 0.000 0.397 219 P HA 0.235 nan 4.420 nan 0.000 0.276 219 P C -0.880 176.329 177.300 -0.152 0.000 1.244 219 P CA -0.649 62.394 63.100 -0.096 0.000 0.801 219 P CB 0.832 32.483 31.700 -0.082 0.000 1.006 220 I N -2.842 117.564 120.570 -0.274 0.000 2.882 220 I HA 0.331 nan 4.170 nan 0.000 0.286 220 I C -1.513 174.359 176.117 -0.407 0.000 1.139 220 I CA -2.878 58.148 61.300 -0.456 0.000 1.379 220 I CB -0.790 36.605 38.000 -1.010 0.000 1.410 220 I HN 0.324 8.366 8.210 -0.280 0.000 0.594 221 P HA 0.092 nan 4.420 nan 0.000 0.280 221 P C -1.472 175.744 177.300 -0.140 0.000 1.386 221 P CA -0.875 62.146 63.100 -0.131 0.000 0.899 221 P CB -0.802 30.927 31.700 0.049 0.000 1.098 222 C N 6.648 125.881 119.300 -0.111 0.000 2.773 222 C HA 0.024 nan 4.460 nan 0.000 0.442 222 C C -0.357 174.907 174.990 0.457 0.000 1.028 222 C CA 0.132 59.227 59.018 0.129 0.000 1.164 222 C CB -2.439 25.347 27.740 0.076 0.000 1.593 222 C HN 0.328 8.451 8.230 -0.177 0.000 0.557 223 T N 2.550 117.391 114.554 0.478 0.000 2.888 223 T HA 0.302 nan 4.350 nan 0.000 0.288 223 T C -0.083 175.002 174.700 0.643 0.000 1.063 223 T CA -1.606 60.788 62.100 0.490 0.000 1.010 223 T CB 3.049 72.137 68.868 0.367 0.000 1.214 223 T HN -0.066 8.391 8.240 0.427 0.039 0.533 224 A N -0.527 122.578 122.820 0.475 0.000 1.969 224 A HA -0.118 nan 4.320 nan 0.000 0.218 224 A C 1.593 179.362 177.584 0.308 0.000 1.169 224 A CA 2.988 55.221 52.037 0.327 0.000 0.635 224 A CB -0.675 18.440 19.000 0.191 0.000 0.810 224 A HN 0.633 9.009 8.150 0.378 0.000 0.445 225 H N -1.440 117.769 119.070 0.232 0.000 2.353 225 H HA -0.239 nan 4.556 nan 0.000 0.300 225 H C 2.264 177.671 175.328 0.131 0.000 1.090 225 H CA 3.647 59.796 56.048 0.168 0.000 1.327 225 H CB 0.047 29.895 29.762 0.145 0.000 1.383 225 H HN -0.061 8.453 8.280 0.415 0.014 0.508 226 W N -0.146 121.126 121.300 -0.047 0.000 2.358 226 W HA -0.410 nan 4.660 nan 0.000 0.303 226 W C 2.207 178.515 176.519 -0.351 0.000 1.208 226 W CA 5.085 62.302 57.345 -0.212 0.000 1.274 226 W CB -0.067 29.292 29.460 -0.170 0.000 1.138 226 W HN -0.210 8.241 8.180 0.452 0.000 0.515 227 H N -2.622 116.353 119.070 -0.159 0.000 2.363 227 H HA -0.202 nan 4.556 nan 0.000 0.301 227 H C 1.603 176.449 175.328 -0.803 0.000 1.074 227 H CA 4.294 59.965 56.048 -0.629 0.000 1.354 227 H CB 0.458 29.701 29.762 -0.865 0.000 1.397 227 H HN -0.718 7.695 8.280 0.240 0.011 0.516 228 F N -5.924 114.081 119.950 0.092 0.000 2.728 228 F HA 0.199 nan 4.527 nan 0.000 0.314 228 F C 0.163 175.953 175.800 -0.015 0.000 1.094 228 F CA 0.190 58.253 58.000 0.105 0.000 1.217 228 F CB 0.564 39.559 39.000 -0.009 0.000 1.056 228 F HN -0.007 8.028 8.300 -0.269 0.104 0.577 229 G N -0.125 108.621 108.800 -0.091 0.000 2.527 229 G HA2 -0.409 nan 3.960 nan 0.000 0.262 229 G HA3 -0.409 nan 3.960 nan 0.000 0.262 229 G C -1.393 173.568 174.900 0.102 0.000 1.153 229 G CA 0.246 45.234 45.100 -0.186 0.000 0.954 229 G HN -0.147 7.901 8.290 -0.226 0.107 0.552 230 Q N 0.000 119.882 119.800 0.136 0.000 2.315 230 Q HA 0.000 nan 4.340 nan 0.000 0.214 230 Q CA 0.000 55.897 55.803 0.157 0.000 1.022 230 Q CB 0.000 28.829 28.738 0.152 0.000 1.108 230 Q HN 0.000 8.320 8.270 0.083 0.000 0.481