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 1h0w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRXXXX XXXVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVXXXX XXXXTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHLRL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.445 32.600 -0.258 0.000 1.302 2 E N 0.924 121.096 120.200 -0.046 0.000 2.407 2 E HA -0.281 4.072 4.350 0.006 0.000 0.222 2 E C 0.649 177.192 176.600 -0.095 0.000 1.104 2 E CA 2.544 58.910 56.400 -0.057 0.000 0.876 2 E CB -1.143 28.526 29.700 -0.051 0.000 0.749 2 E HN 0.751 nan 8.360 nan 0.000 0.470 3 N N -0.621 117.988 118.700 -0.151 0.000 2.521 3 N HA 0.124 4.867 4.740 0.006 0.000 0.188 3 N C -0.572 174.599 175.510 -0.565 0.000 1.146 3 N CA 0.271 53.111 53.050 -0.349 0.000 0.893 3 N CB 0.056 38.264 38.487 -0.466 0.000 0.975 3 N HN 0.081 nan 8.380 nan 0.000 0.451 4 F N 0.101 119.984 119.950 -0.110 0.000 2.551 4 F HA 0.333 4.863 4.527 0.006 0.000 0.316 4 F C -0.071 175.660 175.800 -0.116 0.000 1.089 4 F CA -1.088 56.845 58.000 -0.112 0.000 0.915 4 F CB 1.746 40.664 39.000 -0.136 0.000 1.186 4 F HN -0.198 nan 8.300 nan 0.000 0.456 5 Q N 4.159 124.014 119.800 0.091 0.000 2.333 5 Q HA 0.353 4.697 4.340 0.006 0.000 0.268 5 Q C -1.294 174.706 176.000 -0.001 0.000 1.007 5 Q CA -0.842 54.967 55.803 0.010 0.000 0.810 5 Q CB 1.396 30.127 28.738 -0.012 0.000 1.264 5 Q HN 0.642 nan 8.270 nan 0.000 0.452 6 K N 2.594 122.956 120.400 -0.062 0.000 2.368 6 K HA 0.121 4.445 4.320 0.006 0.000 0.282 6 K C 0.428 177.014 176.600 -0.023 0.000 1.035 6 K CA -0.266 55.964 56.287 -0.095 0.000 0.973 6 K CB 1.436 33.760 32.500 -0.293 0.000 0.957 6 K HN 0.472 nan 8.250 nan 0.000 0.474 7 V N 2.260 122.188 119.914 0.023 0.000 2.581 7 V HA -0.035 4.089 4.120 0.006 0.000 0.240 7 V C 0.314 176.457 176.094 0.081 0.000 1.054 7 V CA 0.943 63.260 62.300 0.029 0.000 1.076 7 V CB -0.157 31.660 31.823 -0.010 0.000 0.748 7 V HN 0.949 nan 8.190 nan 0.000 0.474 8 E N -0.401 119.891 120.200 0.153 0.000 2.401 8 E HA 0.282 4.636 4.350 0.006 0.000 0.280 8 E C -1.098 175.633 176.600 0.219 0.000 1.039 8 E CA -0.866 55.640 56.400 0.176 0.000 0.814 8 E CB 1.571 31.330 29.700 0.099 0.000 1.275 8 E HN 0.052 nan 8.360 nan 0.000 0.448 9 K N 2.631 123.097 120.400 0.110 0.000 2.336 9 K HA 0.196 4.519 4.320 0.006 0.000 0.290 9 K C 0.603 177.142 176.600 -0.102 0.000 1.067 9 K CA -0.075 56.112 56.287 -0.166 0.000 0.962 9 K CB 0.270 32.676 32.500 -0.157 0.000 1.008 9 K HN 0.550 nan 8.250 nan 0.000 0.467 10 I N 2.540 123.041 120.570 -0.115 0.000 2.353 10 I HA -0.045 4.129 4.170 0.006 0.000 0.248 10 I C 1.152 177.228 176.117 -0.069 0.000 1.119 10 I CA 1.076 62.355 61.300 -0.034 0.000 1.417 10 I CB 0.066 38.073 38.000 0.011 0.000 1.078 10 I HN 0.890 nan 8.210 nan 0.000 0.421 11 G N 0.414 109.134 108.800 -0.133 0.000 2.336 11 G HA2 0.128 4.092 3.960 0.006 0.000 0.300 11 G HA3 0.128 4.092 3.960 0.006 0.000 0.300 11 G C -1.590 173.224 174.900 -0.144 0.000 1.375 11 G CA -0.835 44.195 45.100 -0.117 0.000 0.885 11 G HN 0.122 nan 8.290 nan 0.000 0.599 12 E N -0.259 119.870 120.200 -0.118 0.000 2.151 12 E HA 0.592 4.946 4.350 0.006 0.000 0.275 12 E C 0.320 176.851 176.600 -0.115 0.000 0.936 12 E CA -0.617 55.714 56.400 -0.115 0.000 0.777 12 E CB 2.249 31.891 29.700 -0.097 0.000 1.108 12 E HN 0.784 nan 8.360 nan 0.000 0.401 13 G N 1.020 109.747 108.800 -0.121 0.000 3.108 13 G HA2 0.213 4.176 3.960 0.006 0.000 0.268 13 G HA3 0.213 4.176 3.960 0.006 0.000 0.268 13 G C 0.717 175.478 174.900 -0.232 0.000 1.361 13 G CA -0.412 44.593 45.100 -0.158 0.000 1.047 13 G HN 0.378 nan 8.290 nan 0.000 0.540 14 T N -0.312 114.013 114.554 -0.382 0.000 2.624 14 T HA -0.206 4.148 4.350 0.006 0.000 0.268 14 T C 1.652 175.960 174.700 -0.653 0.000 1.041 14 T CA 2.098 63.824 62.100 -0.623 0.000 1.159 14 T CB -0.429 67.805 68.868 -1.057 0.000 0.863 14 T HN 0.455 nan 8.240 nan 0.000 0.434 15 Y N 1.100 121.318 120.300 -0.137 0.000 2.457 15 Y HA 0.489 5.043 4.550 0.007 0.000 0.263 15 Y C 1.525 177.333 175.900 -0.152 0.000 1.164 15 Y CA -0.263 57.718 58.100 -0.200 0.000 1.274 15 Y CB 0.432 38.679 38.460 -0.354 0.000 1.097 15 Y HN 0.465 nan 8.280 nan 0.000 0.523 16 G N -0.263 108.507 108.800 -0.049 0.000 2.302 16 G HA2 0.022 3.986 3.960 0.006 0.000 0.264 16 G HA3 0.022 3.986 3.960 0.006 0.000 0.264 16 G C -1.694 173.183 174.900 -0.038 0.000 1.335 16 G CA -0.688 44.393 45.100 -0.031 0.000 0.982 16 G HN -0.074 nan 8.290 nan 0.000 0.473 17 V N 0.147 120.053 119.914 -0.014 0.000 2.583 17 V HA 0.596 4.719 4.120 0.006 0.000 0.287 17 V C 0.137 176.203 176.094 -0.047 0.000 1.051 17 V CA -0.308 61.946 62.300 -0.077 0.000 1.010 17 V CB 1.186 32.975 31.823 -0.056 0.000 0.988 17 V HN 0.943 nan 8.190 nan 0.000 0.478 18 V N 7.805 127.631 119.914 -0.147 0.000 2.409 18 V HA 0.486 4.610 4.120 0.006 0.000 0.291 18 V C -0.859 175.151 176.094 -0.140 0.000 1.020 18 V CA -0.565 61.711 62.300 -0.039 0.000 0.848 18 V CB 1.352 33.169 31.823 -0.010 0.000 0.990 18 V HN 0.829 nan 8.190 nan 0.000 0.430 19 Y N 2.554 122.892 120.300 0.064 0.000 2.487 19 Y HA 0.504 5.057 4.550 0.005 0.000 0.337 19 Y C 0.351 176.283 175.900 0.052 0.000 1.076 19 Y CA -0.757 57.372 58.100 0.048 0.000 1.115 19 Y CB 1.834 40.308 38.460 0.024 0.000 1.235 19 Y HN 0.470 nan 8.280 nan 0.000 0.468 20 K N 1.812 122.338 120.400 0.211 0.000 2.205 20 K HA 0.797 5.121 4.320 0.006 0.000 0.279 20 K C -1.224 175.385 176.600 0.015 0.000 1.027 20 K CA -0.231 56.084 56.287 0.046 0.000 0.932 20 K CB 0.583 33.061 32.500 -0.037 0.000 1.032 20 K HN 0.793 nan 8.250 nan 0.000 0.466 21 A N 3.782 126.565 122.820 -0.062 0.000 2.609 21 A HA 0.538 4.861 4.320 0.006 0.000 0.291 21 A C -1.525 176.061 177.584 0.004 0.000 1.096 21 A CA -0.901 51.129 52.037 -0.010 0.000 0.684 21 A CB 1.521 20.523 19.000 0.004 0.000 1.282 21 A HN 0.812 nan 8.150 nan 0.000 0.412 22 R N 1.023 121.565 120.500 0.068 0.000 2.637 22 R HA 0.352 4.696 4.340 0.006 0.000 0.291 22 R C -0.990 175.393 176.300 0.138 0.000 0.963 22 R CA -0.677 55.464 56.100 0.068 0.000 0.901 22 R CB 1.117 31.418 30.300 0.000 0.000 1.160 22 R HN 0.812 nan 8.270 nan 0.000 0.457 23 N N 3.259 122.003 118.700 0.074 0.000 2.411 23 N HA 0.022 4.766 4.740 0.006 0.000 0.259 23 N C -0.124 175.278 175.510 -0.181 0.000 1.103 23 N CA 0.204 53.155 53.050 -0.165 0.000 0.954 23 N CB 1.135 39.562 38.487 -0.100 0.000 1.085 23 N HN 0.590 nan 8.380 nan 0.000 0.485 24 K N 2.666 122.913 120.400 -0.254 0.000 2.574 24 K HA -0.086 4.237 4.320 0.006 0.000 0.193 24 K C 0.814 177.331 176.600 -0.139 0.000 1.035 24 K CA 0.473 56.663 56.287 -0.161 0.000 0.982 24 K CB 0.381 32.785 32.500 -0.159 0.000 0.795 24 K HN 0.427 nan 8.250 nan 0.000 0.491 25 L N -0.819 120.309 121.223 -0.157 0.000 2.641 25 L HA -0.018 4.325 4.340 0.006 0.000 0.207 25 L C 2.152 178.973 176.870 -0.081 0.000 1.049 25 L CA 1.090 55.864 54.840 -0.110 0.000 0.866 25 L CB -0.127 41.863 42.059 -0.115 0.000 1.264 25 L HN 0.066 nan 8.230 nan 0.000 0.483 26 T N -3.057 111.446 114.554 -0.084 0.000 2.995 26 T HA 0.137 4.491 4.350 0.006 0.000 0.269 26 T C 1.603 176.285 174.700 -0.030 0.000 1.091 26 T CA 0.819 62.892 62.100 -0.045 0.000 1.128 26 T CB -0.469 68.383 68.868 -0.026 0.000 0.891 26 T HN 0.696 nan 8.240 nan 0.000 0.492 27 G N 1.059 109.835 108.800 -0.040 0.000 2.184 27 G HA2 -0.300 3.663 3.960 0.006 0.000 0.264 27 G HA3 -0.300 3.663 3.960 0.006 0.000 0.264 27 G C -0.132 174.764 174.900 -0.006 0.000 0.975 27 G CA 0.363 45.449 45.100 -0.025 0.000 0.642 27 G HN 0.822 nan 8.290 nan 0.000 0.536 28 E N 0.173 120.378 120.200 0.009 0.000 2.384 28 E HA 0.382 4.735 4.350 0.006 0.000 0.266 28 E C 0.302 176.921 176.600 0.033 0.000 1.012 28 E CA -0.371 56.049 56.400 0.033 0.000 0.901 28 E CB 0.687 30.421 29.700 0.056 0.000 0.967 28 E HN 0.105 nan 8.360 nan 0.000 0.435 29 V N 5.862 125.776 119.914 -0.000 0.000 2.432 29 V HA 0.267 4.391 4.120 0.006 0.000 0.275 29 V C 0.189 176.243 176.094 -0.066 0.000 1.043 29 V CA -0.208 62.037 62.300 -0.092 0.000 0.925 29 V CB 1.019 32.713 31.823 -0.216 0.000 0.985 29 V HN 0.536 nan 8.190 nan 0.000 0.466 30 V N 2.598 122.474 119.914 -0.063 0.000 3.167 30 V HA 1.029 5.153 4.120 0.006 0.000 0.310 30 V C -0.248 175.891 176.094 0.076 0.000 1.207 30 V CA -0.998 61.339 62.300 0.061 0.000 1.059 30 V CB 2.065 33.938 31.823 0.084 0.000 1.079 30 V HN 0.982 nan 8.190 nan 0.000 0.446 31 A N 1.977 124.940 122.820 0.239 0.000 2.288 31 A HA 0.827 5.150 4.320 0.006 0.000 0.320 31 A C -0.745 176.943 177.584 0.174 0.000 1.217 31 A CA -0.607 51.595 52.037 0.275 0.000 0.840 31 A CB 0.741 19.954 19.000 0.356 0.000 1.179 31 A HN 0.977 nan 8.150 nan 0.000 0.504 32 L N 2.857 124.154 121.223 0.123 0.000 2.305 32 L HA 0.407 4.750 4.340 0.006 0.000 0.284 32 L C -0.413 176.565 176.870 0.180 0.000 1.013 32 L CA -0.385 54.486 54.840 0.051 0.000 0.819 32 L CB 1.691 43.714 42.059 -0.060 0.000 1.227 32 L HN 0.743 nan 8.230 nan 0.000 0.417 33 K N 4.346 124.858 120.400 0.186 0.000 2.265 33 K HA 0.300 4.624 4.320 0.006 0.000 0.267 33 K C -0.569 176.131 176.600 0.165 0.000 0.994 33 K CA -0.601 55.803 56.287 0.196 0.000 0.860 33 K CB 2.099 34.743 32.500 0.241 0.000 1.099 33 K HN 0.326 nan 8.250 nan 0.000 0.448 34 K N 4.914 125.408 120.400 0.156 0.000 2.262 34 K HA 0.179 4.503 4.320 0.006 0.000 0.282 34 K C -0.344 176.203 176.600 -0.088 0.000 1.066 34 K CA -0.609 55.668 56.287 -0.017 0.000 0.901 34 K CB 0.489 33.027 32.500 0.064 0.000 1.089 34 K HN 0.420 nan 8.250 nan 0.000 0.476 35 I N 3.860 124.324 120.570 -0.176 0.000 2.474 35 I HA 0.134 4.307 4.170 0.006 0.000 0.287 35 I C 1.419 177.458 176.117 -0.129 0.000 1.048 35 I CA 0.141 61.336 61.300 -0.175 0.000 1.383 35 I CB 0.475 38.317 38.000 -0.264 0.000 1.412 35 I HN 0.704 nan 8.210 nan 0.000 0.531 45 P HA 0.255 nan 4.420 nan 0.000 0.268 45 P C 1.049 178.302 177.300 -0.078 0.000 1.204 45 P CA 0.088 63.161 63.100 -0.046 0.000 0.768 45 P CB 0.902 32.577 31.700 -0.043 0.000 0.842 46 S N 0.844 116.515 115.700 -0.047 0.000 2.370 46 S HA -0.231 4.242 4.470 0.006 0.000 0.226 46 S C 1.951 176.505 174.600 -0.077 0.000 1.033 46 S CA 1.756 59.927 58.200 -0.048 0.000 1.011 46 S CB -1.448 61.743 63.200 -0.017 0.000 0.852 46 S HN 0.613 nan 8.310 nan 0.000 0.457 47 T N 1.930 116.438 114.554 -0.076 0.000 2.699 47 T HA -0.135 4.219 4.350 0.006 0.000 0.268 47 T C 1.893 176.503 174.700 -0.150 0.000 1.036 47 T CA 2.001 64.047 62.100 -0.091 0.000 1.147 47 T CB -0.944 67.881 68.868 -0.073 0.000 0.862 47 T HN 0.626 nan 8.240 nan 0.000 0.446 48 A N 1.481 124.177 122.820 -0.207 0.000 1.873 48 A HA 0.084 4.407 4.320 0.006 0.000 0.215 48 A C 2.358 179.736 177.584 -0.343 0.000 1.186 48 A CA 1.366 53.185 52.037 -0.364 0.000 0.616 48 A CB -0.623 18.105 19.000 -0.453 0.000 0.823 48 A HN 0.552 nan 8.150 nan 0.000 0.442 49 I N 0.068 120.488 120.570 -0.251 0.000 2.163 49 I HA -0.257 3.917 4.170 0.006 0.000 0.243 49 I C 2.592 178.624 176.117 -0.142 0.000 1.085 49 I CA 1.673 62.854 61.300 -0.199 0.000 1.347 49 I CB -1.326 36.581 38.000 -0.154 0.000 1.044 49 I HN 0.382 nan 8.210 nan 0.000 0.408 50 R N 0.319 120.749 120.500 -0.115 0.000 2.081 50 R HA -0.215 4.129 4.340 0.006 0.000 0.235 50 R C 2.207 178.452 176.300 -0.092 0.000 1.131 50 R CA 1.499 57.550 56.100 -0.081 0.000 0.960 50 R CB -0.306 29.957 30.300 -0.061 0.000 0.856 50 R HN 0.315 nan 8.270 nan 0.000 0.436 51 E N 1.149 121.271 120.200 -0.130 0.000 2.072 51 E HA -0.128 4.226 4.350 0.006 0.000 0.191 51 E C 1.800 178.328 176.600 -0.120 0.000 0.985 51 E CA 1.075 57.402 56.400 -0.122 0.000 0.801 51 E CB -0.038 29.569 29.700 -0.155 0.000 0.750 51 E HN 0.103 nan 8.360 nan 0.000 0.452 52 I N 0.762 121.224 120.570 -0.180 0.000 2.361 52 I HA -0.184 3.989 4.170 0.006 0.000 0.251 52 I C 2.063 178.139 176.117 -0.068 0.000 1.133 52 I CA 1.149 62.368 61.300 -0.135 0.000 1.413 52 I CB -1.115 36.769 38.000 -0.193 0.000 1.073 52 I HN 0.085 nan 8.210 nan 0.000 0.424 53 S N 0.808 116.467 115.700 -0.069 0.000 2.423 53 S HA -0.027 4.447 4.470 0.006 0.000 0.231 53 S C 2.064 176.649 174.600 -0.025 0.000 1.014 53 S CA 0.810 58.987 58.200 -0.038 0.000 0.965 53 S CB -0.119 63.061 63.200 -0.033 0.000 0.785 53 S HN 0.373 nan 8.310 nan 0.000 0.495 54 L N 0.821 122.026 121.223 -0.030 0.000 2.131 54 L HA 0.062 4.406 4.340 0.006 0.000 0.206 54 L C 1.931 178.795 176.870 -0.011 0.000 1.087 54 L CA 0.792 55.620 54.840 -0.020 0.000 0.767 54 L CB -0.423 41.622 42.059 -0.023 0.000 0.917 54 L HN 0.274 nan 8.230 nan 0.000 0.441 55 L N -0.370 120.853 121.223 0.000 0.000 2.353 55 L HA -0.192 4.152 4.340 0.006 0.000 0.220 55 L C 2.381 179.279 176.870 0.047 0.000 1.133 55 L CA 0.948 55.809 54.840 0.035 0.000 0.798 55 L CB -0.490 41.609 42.059 0.068 0.000 0.922 55 L HN 0.237 nan 8.230 nan 0.000 0.445 56 K N 0.252 120.667 120.400 0.024 0.000 2.211 56 K HA -0.153 4.171 4.320 0.006 0.000 0.203 56 K C 1.633 178.251 176.600 0.029 0.000 1.050 56 K CA 1.082 57.383 56.287 0.024 0.000 0.945 56 K CB 0.076 32.579 32.500 0.004 0.000 0.732 56 K HN 0.417 nan 8.250 nan 0.000 0.451 57 E N 0.224 120.436 120.200 0.019 0.000 2.442 57 E HA -0.039 4.314 4.350 0.006 0.000 0.195 57 E C -0.301 176.318 176.600 0.033 0.000 1.030 57 E CA -0.157 56.254 56.400 0.018 0.000 0.869 57 E CB 0.286 29.989 29.700 0.004 0.000 0.857 57 E HN 0.006 nan 8.360 nan 0.000 0.505 58 L N 2.647 123.896 121.223 0.044 0.000 2.536 58 L HA 0.082 4.425 4.340 0.006 0.000 0.282 58 L C -1.006 175.963 176.870 0.165 0.000 1.174 58 L CA 0.553 55.465 54.840 0.120 0.000 0.989 58 L CB -0.470 41.645 42.059 0.094 0.000 1.311 58 L HN -0.095 nan 8.230 nan 0.000 0.455 59 N N 2.670 121.440 118.700 0.116 0.000 2.342 59 N HA 0.626 5.369 4.740 0.006 0.000 0.293 59 N C -1.392 173.953 175.510 -0.275 0.000 1.026 59 N CA -0.760 52.271 53.050 -0.032 0.000 0.857 59 N CB 1.309 39.784 38.487 -0.020 0.000 1.256 59 N HN 0.539 nan 8.380 nan 0.000 0.484 60 H N 0.633 119.460 119.070 -0.406 0.000 3.112 60 H HA 0.263 4.823 4.556 0.006 0.000 0.347 60 H C -2.287 172.864 175.328 -0.296 0.000 1.188 60 H CA -1.376 54.337 56.048 -0.559 0.000 1.240 60 H CB 1.799 30.933 29.762 -1.046 0.000 1.920 60 H HN 0.322 nan 8.280 nan 0.000 0.535 61 P HA -0.074 nan 4.420 nan 0.000 0.219 61 P C -0.123 177.125 177.300 -0.085 0.000 1.146 61 P CA 1.328 64.259 63.100 -0.283 0.000 0.808 61 P CB 0.206 31.689 31.700 -0.362 0.000 0.779 62 N N -1.295 117.483 118.700 0.129 0.000 2.214 62 N HA 0.108 4.851 4.740 0.006 0.000 0.214 62 N C -0.345 175.187 175.510 0.037 0.000 1.132 62 N CA -0.101 53.005 53.050 0.093 0.000 0.856 62 N CB 0.300 38.842 38.487 0.093 0.000 1.020 62 N HN 0.023 nan 8.380 nan 0.000 0.509 63 I N 1.433 122.025 120.570 0.037 0.000 2.378 63 I HA 0.236 4.410 4.170 0.006 0.000 0.291 63 I C 0.236 176.365 176.117 0.020 0.000 0.992 63 I CA -1.098 60.200 61.300 -0.002 0.000 1.154 63 I CB 1.426 39.413 38.000 -0.023 0.000 1.315 63 I HN -0.233 nan 8.210 nan 0.000 0.448 64 V N 6.422 126.346 119.914 0.016 0.000 2.493 64 V HA -0.049 4.075 4.120 0.006 0.000 0.292 64 V C 0.924 177.097 176.094 0.132 0.000 1.016 64 V CA -0.161 62.151 62.300 0.020 0.000 1.097 64 V CB 0.015 31.783 31.823 -0.093 0.000 0.947 64 V HN 0.669 nan 8.190 nan 0.000 0.479 65 K N 4.591 125.085 120.400 0.157 0.000 2.379 65 K HA 0.202 4.526 4.320 0.006 0.000 0.284 65 K C -0.381 176.419 176.600 0.333 0.000 1.044 65 K CA -0.665 55.737 56.287 0.192 0.000 0.974 65 K CB 0.499 33.066 32.500 0.112 0.000 0.962 65 K HN 0.537 nan 8.250 nan 0.000 0.474 66 L N 7.240 128.631 121.223 0.280 0.000 2.363 66 L HA 0.124 4.468 4.340 0.006 0.000 0.286 66 L C 0.422 177.279 176.870 -0.021 0.000 1.106 66 L CA 0.358 55.232 54.840 0.057 0.000 0.859 66 L CB 0.240 42.309 42.059 0.017 0.000 1.223 66 L HN 0.842 nan 8.230 nan 0.000 0.446 67 L N 2.862 124.060 121.223 -0.042 0.000 2.027 67 L HA 0.098 4.441 4.340 0.006 0.000 0.206 67 L C 0.215 177.073 176.870 -0.019 0.000 1.074 67 L CA 0.885 55.724 54.840 -0.002 0.000 0.745 67 L CB -0.206 41.874 42.059 0.036 0.000 0.898 67 L HN 0.604 nan 8.230 nan 0.000 0.433 68 D N -1.954 118.405 120.400 -0.067 0.000 2.654 68 D HA 0.346 4.990 4.640 0.006 0.000 0.231 68 D C -1.330 174.930 176.300 -0.068 0.000 1.239 68 D CA -0.269 53.713 54.000 -0.030 0.000 0.790 68 D CB 3.424 44.250 40.800 0.042 0.000 1.480 68 D HN -0.374 nan 8.370 nan 0.000 0.442 69 V N 1.995 121.898 119.914 -0.019 0.000 2.409 69 V HA 0.467 4.591 4.120 0.006 0.000 0.291 69 V C 0.052 176.187 176.094 0.069 0.000 1.020 69 V CA -0.546 61.754 62.300 -0.001 0.000 0.848 69 V CB 1.399 33.218 31.823 -0.006 0.000 0.990 69 V HN 0.370 nan 8.190 nan 0.000 0.430 70 I N 4.691 125.331 120.570 0.118 0.000 2.359 70 I HA 0.364 4.537 4.170 0.006 0.000 0.284 70 I C -0.107 176.177 176.117 0.279 0.000 1.018 70 I CA -0.274 61.141 61.300 0.191 0.000 1.173 70 I CB 0.834 38.954 38.000 0.201 0.000 1.326 70 I HN 0.662 nan 8.210 nan 0.000 0.462 71 H N 6.453 125.588 119.070 0.108 0.000 2.641 71 H HA 0.504 5.064 4.556 0.006 0.000 0.295 71 H C -1.112 174.274 175.328 0.097 0.000 1.070 71 H CA -0.372 55.730 56.048 0.090 0.000 1.257 71 H CB 0.682 30.473 29.762 0.047 0.000 1.393 71 H HN 0.577 nan 8.280 nan 0.000 0.464 72 T N 2.816 117.496 114.554 0.209 0.000 2.923 72 T HA 0.093 4.447 4.350 0.006 0.000 0.311 72 T C -0.275 174.487 174.700 0.102 0.000 1.183 72 T CA -1.127 61.020 62.100 0.078 0.000 1.020 72 T CB 1.699 70.638 68.868 0.119 0.000 1.165 72 T HN 0.690 nan 8.240 nan 0.000 0.482 73 E N 2.427 122.644 120.200 0.028 0.000 2.183 73 E HA -0.283 4.070 4.350 0.006 0.000 0.196 73 E C 0.606 177.247 176.600 0.067 0.000 1.364 73 E CA 0.490 56.915 56.400 0.043 0.000 0.700 73 E CB -1.404 28.338 29.700 0.070 0.000 1.106 73 E HN 0.716 nan 8.360 nan 0.000 0.347 74 N N -1.850 116.890 118.700 0.067 0.000 2.946 74 N HA -0.226 4.518 4.740 0.006 0.000 0.223 74 N C -0.059 175.539 175.510 0.147 0.000 0.850 74 N CA 2.200 55.323 53.050 0.121 0.000 1.057 74 N CB -0.508 38.022 38.487 0.071 0.000 1.020 74 N HN 0.414 nan 8.380 nan 0.000 0.616 75 K N 0.273 120.753 120.400 0.133 0.000 2.090 75 K HA 0.577 4.901 4.320 0.006 0.000 0.249 75 K C -0.282 176.341 176.600 0.039 0.000 0.995 75 K CA -0.580 55.722 56.287 0.024 0.000 0.914 75 K CB 1.346 33.825 32.500 -0.036 0.000 1.057 75 K HN 0.016 nan 8.250 nan 0.000 0.462 76 L N 1.993 123.096 121.223 -0.199 0.000 2.410 76 L HA 0.430 4.774 4.340 0.006 0.000 0.270 76 L C -1.949 174.725 176.870 -0.328 0.000 0.983 76 L CA -0.381 54.382 54.840 -0.129 0.000 0.822 76 L CB 1.133 43.161 42.059 -0.050 0.000 1.285 76 L HN 0.506 nan 8.230 nan 0.000 0.409 77 Y N 4.926 125.247 120.300 0.035 0.000 2.406 77 Y HA 0.628 5.181 4.550 0.005 0.000 0.340 77 Y C -0.676 175.186 175.900 -0.062 0.000 0.975 77 Y CA -0.767 57.325 58.100 -0.012 0.000 1.056 77 Y CB 1.891 40.329 38.460 -0.036 0.000 1.210 77 Y HN 0.367 nan 8.280 nan 0.000 0.448 78 L N 4.213 125.459 121.223 0.037 0.000 2.295 78 L HA 0.685 5.028 4.340 0.006 0.000 0.285 78 L C -0.815 175.889 176.870 -0.278 0.000 1.035 78 L CA -1.162 53.573 54.840 -0.175 0.000 0.806 78 L CB 1.329 43.256 42.059 -0.219 0.000 1.214 78 L HN 0.324 nan 8.230 nan 0.000 0.426 79 V N 3.532 123.213 119.914 -0.389 0.000 2.357 79 V HA 0.452 4.575 4.120 0.006 0.000 0.284 79 V C -0.431 175.453 176.094 -0.350 0.000 1.018 79 V CA -0.324 61.799 62.300 -0.294 0.000 0.841 79 V CB 1.138 32.844 31.823 -0.195 0.000 0.991 79 V HN 0.417 nan 8.190 nan 0.000 0.437 80 F N 1.456 121.426 119.950 0.034 0.000 2.546 80 F HA 0.430 4.960 4.527 0.005 0.000 0.320 80 F C 0.663 176.513 175.800 0.083 0.000 1.076 80 F CA -0.818 57.217 58.000 0.058 0.000 0.928 80 F CB 1.522 40.557 39.000 0.058 0.000 1.189 80 F HN 0.511 nan 8.300 nan 0.000 0.465 81 E N 2.291 122.673 120.200 0.303 0.000 2.653 81 E HA -0.119 4.234 4.350 0.006 0.000 0.264 81 E C -1.440 175.298 176.600 0.230 0.000 0.949 81 E CA 0.116 56.647 56.400 0.218 0.000 0.953 81 E CB 0.467 30.262 29.700 0.157 0.000 0.925 81 E HN 0.473 nan 8.360 nan 0.000 0.475 82 F N 5.034 125.010 119.950 0.043 0.000 2.420 82 F HA 0.424 4.954 4.527 0.005 0.000 0.342 82 F C -1.210 174.555 175.800 -0.059 0.000 1.113 82 F CA -0.684 57.302 58.000 -0.022 0.000 1.059 82 F CB 0.647 39.612 39.000 -0.059 0.000 1.128 82 F HN 0.356 nan 8.300 nan 0.000 0.475 83 L N 5.124 125.889 121.223 -0.764 0.000 2.323 83 L HA 0.364 4.707 4.340 0.006 0.000 0.265 83 L C -0.081 176.228 176.870 -0.936 0.000 1.012 83 L CA -0.601 53.907 54.840 -0.554 0.000 0.820 83 L CB 1.858 43.750 42.059 -0.278 0.000 1.334 83 L HN 0.585 nan 8.230 nan 0.000 0.427 84 H N -0.649 118.174 119.070 -0.411 0.000 2.529 84 H HA 0.311 4.870 4.556 0.006 0.000 0.277 84 H C -0.451 174.775 175.328 -0.170 0.000 1.004 84 H CA 0.031 55.925 56.048 -0.257 0.000 1.167 84 H CB 0.387 30.132 29.762 -0.028 0.000 1.445 84 H HN 0.457 nan 8.280 nan 0.000 0.554 85 Q N 1.032 120.770 119.800 -0.104 0.000 2.403 85 Q HA 0.186 4.529 4.340 0.006 0.000 0.267 85 Q C -1.833 174.101 176.000 -0.109 0.000 0.991 85 Q CA -0.935 54.828 55.803 -0.065 0.000 0.906 85 Q CB 1.560 30.294 28.738 -0.006 0.000 1.422 85 Q HN 0.273 nan 8.270 nan 0.000 0.400 86 D N 1.797 122.153 120.400 -0.073 0.000 2.340 86 D HA 0.188 4.831 4.640 0.006 0.000 0.251 86 D C 0.532 176.818 176.300 -0.024 0.000 1.080 86 D CA -0.731 53.220 54.000 -0.082 0.000 0.971 86 D CB 0.932 41.686 40.800 -0.077 0.000 1.137 86 D HN 0.510 nan 8.370 nan 0.000 0.475 87 L N 0.539 121.735 121.223 -0.045 0.000 2.291 87 L HA 0.008 4.351 4.340 0.006 0.000 0.214 87 L C 1.980 178.916 176.870 0.109 0.000 1.120 87 L CA 1.595 56.455 54.840 0.033 0.000 0.799 87 L CB -0.743 41.293 42.059 -0.037 0.000 0.925 87 L HN 0.600 nan 8.230 nan 0.000 0.446 88 K N 0.306 120.736 120.400 0.050 0.000 2.002 88 K HA -0.249 4.075 4.320 0.006 0.000 0.209 88 K C 2.253 178.904 176.600 0.086 0.000 1.048 88 K CA 2.021 58.346 56.287 0.063 0.000 0.930 88 K CB -0.288 32.228 32.500 0.026 0.000 0.714 88 K HN 0.273 nan 8.250 nan 0.000 0.438 89 K N -0.478 119.972 120.400 0.083 0.000 2.044 89 K HA -0.198 4.126 4.320 0.006 0.000 0.210 89 K C 2.045 178.733 176.600 0.147 0.000 1.049 89 K CA 1.844 58.188 56.287 0.096 0.000 0.927 89 K CB -0.448 32.105 32.500 0.087 0.000 0.713 89 K HN 0.248 nan 8.250 nan 0.000 0.443 90 F N 0.949 120.917 119.950 0.030 0.000 2.126 90 F HA -0.241 4.289 4.527 0.005 0.000 0.299 90 F C 2.105 177.944 175.800 0.065 0.000 1.096 90 F CA 1.706 59.740 58.000 0.055 0.000 1.255 90 F CB -0.006 39.036 39.000 0.070 0.000 0.997 90 F HN 0.058 nan 8.300 nan 0.000 0.479 91 M N -0.285 119.351 119.600 0.060 0.000 2.175 91 M HA -0.197 4.286 4.480 0.006 0.000 0.264 91 M C 1.689 177.957 176.300 -0.054 0.000 1.063 91 M CA 1.450 56.733 55.300 -0.029 0.000 1.119 91 M CB -0.537 32.105 32.600 0.070 0.000 1.377 91 M HN 0.065 nan 8.290 nan 0.000 0.415 92 D N 0.899 121.296 120.400 -0.006 0.000 2.092 92 D HA -0.118 4.525 4.640 0.006 0.000 0.193 92 D C 1.945 178.218 176.300 -0.045 0.000 0.994 92 D CA 1.749 55.745 54.000 -0.008 0.000 0.828 92 D CB -0.279 40.533 40.800 0.020 0.000 0.963 92 D HN 0.317 nan 8.370 nan 0.000 0.450 93 A N 0.168 122.954 122.820 -0.057 0.000 2.076 93 A HA -0.114 4.210 4.320 0.006 0.000 0.220 93 A C 2.149 179.640 177.584 -0.154 0.000 1.160 93 A CA 1.472 53.463 52.037 -0.077 0.000 0.653 93 A CB -0.171 18.808 19.000 -0.036 0.000 0.801 93 A HN 0.142 nan 8.150 nan 0.000 0.455 94 S N -1.034 114.522 115.700 -0.240 0.000 2.557 94 S HA 0.398 4.871 4.470 0.006 0.000 0.223 94 S C 1.812 176.331 174.600 -0.134 0.000 0.969 94 S CA 0.314 58.366 58.200 -0.246 0.000 0.927 94 S CB 0.209 63.169 63.200 -0.401 0.000 0.806 94 S HN 0.741 nan 8.310 nan 0.000 0.489 95 A N 1.499 124.265 122.820 -0.091 0.000 1.986 95 A HA -0.122 4.202 4.320 0.006 0.000 0.220 95 A C 1.915 179.470 177.584 -0.049 0.000 1.171 95 A CA 1.392 53.396 52.037 -0.055 0.000 0.640 95 A CB -0.473 18.507 19.000 -0.033 0.000 0.811 95 A HN 0.424 nan 8.150 nan 0.000 0.451 96 L N -1.516 119.675 121.223 -0.052 0.000 2.023 96 L HA -0.043 4.301 4.340 0.006 0.000 0.205 96 L C 2.737 179.579 176.870 -0.047 0.000 1.073 96 L CA 2.463 57.277 54.840 -0.044 0.000 0.745 96 L CB -0.635 41.398 42.059 -0.043 0.000 0.900 96 L HN 0.444 nan 8.230 nan 0.000 0.435 97 T N -1.714 112.805 114.554 -0.059 0.000 3.014 97 T HA 0.392 4.746 4.350 0.006 0.000 0.250 97 T C 0.798 175.466 174.700 -0.053 0.000 1.060 97 T CA 0.554 62.621 62.100 -0.055 0.000 1.040 97 T CB -0.343 68.487 68.868 -0.062 0.000 0.971 97 T HN 0.535 nan 8.240 nan 0.000 0.497 98 G N 1.211 109.972 108.800 -0.066 0.000 2.819 98 G HA2 -0.165 3.798 3.960 0.006 0.000 0.682 98 G HA3 -0.165 3.798 3.960 0.006 0.000 0.682 98 G C -0.543 174.328 174.900 -0.048 0.000 1.481 98 G CA -0.384 44.685 45.100 -0.052 0.000 0.904 98 G HN 0.580 nan 8.290 nan 0.000 0.563 99 I N 2.376 122.940 120.570 -0.011 0.000 2.371 99 I HA 0.239 4.412 4.170 0.006 0.000 0.290 99 I C -1.574 174.567 176.117 0.041 0.000 1.028 99 I CA -1.806 59.515 61.300 0.035 0.000 1.345 99 I CB 1.349 39.426 38.000 0.129 0.000 1.407 99 I HN 0.240 nan 8.210 nan 0.000 0.501 100 P HA -0.084 nan 4.420 nan 0.000 0.261 100 P C 0.627 177.941 177.300 0.024 0.000 1.173 100 P CA -0.145 62.965 63.100 0.017 0.000 0.760 100 P CB 0.591 32.295 31.700 0.007 0.000 0.783 101 L N 7.538 128.780 121.223 0.032 0.000 2.021 101 L HA -0.155 4.189 4.340 0.006 0.000 0.215 101 L C -0.873 176.012 176.870 0.024 0.000 1.074 101 L CA 2.673 57.549 54.840 0.061 0.000 0.760 101 L CB -2.131 39.967 42.059 0.064 0.000 0.889 101 L HN 0.392 nan 8.230 nan 0.000 0.433 102 P HA -0.183 nan 4.420 nan 0.000 0.217 102 P C 1.887 179.133 177.300 -0.091 0.000 1.148 102 P CA 1.233 64.294 63.100 -0.066 0.000 0.828 102 P CB -0.096 31.565 31.700 -0.065 0.000 0.783 103 L N -1.178 119.980 121.223 -0.108 0.000 2.131 103 L HA -0.017 4.327 4.340 0.006 0.000 0.206 103 L C 2.136 178.837 176.870 -0.282 0.000 1.087 103 L CA 1.433 56.117 54.840 -0.260 0.000 0.767 103 L CB -0.992 40.921 42.059 -0.243 0.000 0.917 103 L HN -0.141 nan 8.230 nan 0.000 0.441 104 I N -0.364 120.181 120.570 -0.042 0.000 2.179 104 I HA -0.333 3.841 4.170 0.006 0.000 0.242 104 I C 2.542 178.750 176.117 0.150 0.000 1.088 104 I CA 1.606 62.978 61.300 0.119 0.000 1.357 104 I CB -0.347 37.787 38.000 0.223 0.000 1.051 104 I HN 0.303 nan 8.210 nan 0.000 0.409 105 K N 0.331 120.803 120.400 0.120 0.000 2.057 105 K HA -0.191 4.133 4.320 0.006 0.000 0.206 105 K C 2.362 179.071 176.600 0.182 0.000 1.050 105 K CA 1.624 58.008 56.287 0.162 0.000 0.935 105 K CB -0.057 32.387 32.500 -0.094 0.000 0.715 105 K HN 0.110 nan 8.250 nan 0.000 0.439 106 S N -0.326 115.395 115.700 0.035 0.000 2.348 106 S HA -0.166 4.308 4.470 0.006 0.000 0.221 106 S C 1.871 176.588 174.600 0.195 0.000 1.033 106 S CA 1.153 59.382 58.200 0.049 0.000 1.010 106 S CB -0.386 62.771 63.200 -0.072 0.000 0.891 106 S HN 0.357 nan 8.310 nan 0.000 0.442 107 Y N 1.315 121.658 120.300 0.072 0.000 2.081 107 Y HA -0.096 4.457 4.550 0.006 0.000 0.280 107 Y C 2.382 178.306 175.900 0.039 0.000 1.163 107 Y CA 0.825 58.951 58.100 0.044 0.000 1.135 107 Y CB -1.472 37.015 38.460 0.044 0.000 0.970 107 Y HN 0.281 nan 8.280 nan 0.000 0.498 108 L N -0.628 120.732 121.223 0.229 0.000 2.013 108 L HA -0.257 4.087 4.340 0.006 0.000 0.212 108 L C 2.321 179.214 176.870 0.038 0.000 1.073 108 L CA 1.653 56.555 54.840 0.103 0.000 0.753 108 L CB -1.212 40.870 42.059 0.038 0.000 0.890 108 L HN 0.184 nan 8.230 nan 0.000 0.432 109 F N -0.148 119.702 119.950 -0.167 0.000 2.095 109 F HA -0.286 4.245 4.527 0.006 0.000 0.298 109 F C 2.520 178.173 175.800 -0.246 0.000 1.104 109 F CA 1.960 59.657 58.000 -0.505 0.000 1.232 109 F CB -0.122 38.521 39.000 -0.594 0.000 0.987 109 F HN 0.216 nan 8.300 nan 0.000 0.475 110 Q N 0.081 119.888 119.800 0.011 0.000 2.119 110 Q HA -0.178 4.165 4.340 0.006 0.000 0.201 110 Q C 2.227 178.165 176.000 -0.103 0.000 0.972 110 Q CA 1.769 57.550 55.803 -0.037 0.000 0.847 110 Q CB -0.248 28.535 28.738 0.074 0.000 0.903 110 Q HN 0.477 nan 8.270 nan 0.000 0.433 111 L N 0.091 121.269 121.223 -0.076 0.000 2.093 111 L HA -0.178 4.166 4.340 0.006 0.000 0.208 111 L C 2.161 178.952 176.870 -0.131 0.000 1.085 111 L CA 0.859 55.651 54.840 -0.080 0.000 0.755 111 L CB -0.305 41.731 42.059 -0.039 0.000 0.904 111 L HN 0.213 nan 8.230 nan 0.000 0.435 112 L N -0.903 120.204 121.223 -0.192 0.000 2.141 112 L HA -0.194 4.149 4.340 0.006 0.000 0.209 112 L C 2.664 179.364 176.870 -0.284 0.000 1.094 112 L CA 1.043 55.751 54.840 -0.219 0.000 0.763 112 L CB -0.394 41.513 42.059 -0.255 0.000 0.908 112 L HN 0.342 nan 8.230 nan 0.000 0.437 113 Q N -0.383 119.205 119.800 -0.353 0.000 2.079 113 Q HA -0.141 4.203 4.340 0.006 0.000 0.200 113 Q C 2.325 178.141 176.000 -0.308 0.000 0.974 113 Q CA 1.416 57.052 55.803 -0.280 0.000 0.840 113 Q CB -0.349 28.272 28.738 -0.195 0.000 0.898 113 Q HN 0.605 nan 8.270 nan 0.000 0.430 114 G N 1.033 109.653 108.800 -0.299 0.000 2.446 114 G HA2 -0.246 3.717 3.960 0.006 0.000 0.217 114 G HA3 -0.246 3.717 3.960 0.006 0.000 0.217 114 G C 1.404 176.049 174.900 -0.424 0.000 1.168 114 G CA 0.527 45.371 45.100 -0.427 0.000 0.771 114 G HN 0.179 nan 8.290 nan 0.000 0.551 115 L N 0.484 121.512 121.223 -0.325 0.000 2.046 115 L HA -0.076 4.268 4.340 0.006 0.000 0.208 115 L C 3.456 180.010 176.870 -0.527 0.000 1.077 115 L CA 1.082 55.656 54.840 -0.444 0.000 0.747 115 L CB -0.493 41.393 42.059 -0.287 0.000 0.896 115 L HN 0.348 nan 8.230 nan 0.000 0.432 116 A N 0.088 122.742 122.820 -0.276 0.000 1.865 116 A HA -0.300 4.023 4.320 0.006 0.000 0.217 116 A C 2.185 179.704 177.584 -0.108 0.000 1.191 116 A CA 1.724 53.679 52.037 -0.136 0.000 0.623 116 A CB -1.013 17.935 19.000 -0.087 0.000 0.826 116 A HN 0.410 nan 8.150 nan 0.000 0.444 117 F N 0.615 120.381 119.950 -0.307 0.000 2.043 117 F HA -0.354 4.177 4.527 0.006 0.000 0.297 117 F C 2.529 178.272 175.800 -0.094 0.000 1.118 117 F CA 2.232 60.088 58.000 -0.240 0.000 1.202 117 F CB -0.660 38.019 39.000 -0.535 0.000 0.965 117 F HN 0.315 nan 8.300 nan 0.000 0.482 118 C N 0.254 119.304 119.300 -0.418 0.000 2.413 118 C HA -0.210 4.253 4.460 0.006 0.000 0.276 118 C C 2.599 177.575 174.990 -0.023 0.000 1.248 118 C CA 1.620 60.414 59.018 -0.373 0.000 1.742 118 C CB -1.853 25.547 27.740 -0.567 0.000 2.017 118 C HN 0.584 nan 8.230 nan 0.000 0.481 119 H N 0.760 119.811 119.070 -0.032 0.000 2.389 119 H HA -0.119 4.440 4.556 0.006 0.000 0.299 119 H C 2.454 177.751 175.328 -0.052 0.000 1.081 119 H CA 1.400 57.461 56.048 0.022 0.000 1.345 119 H CB -0.112 29.684 29.762 0.057 0.000 1.393 119 H HN 0.600 nan 8.280 nan 0.000 0.520 120 S N 0.394 116.085 115.700 -0.016 0.000 2.465 120 S HA -0.189 4.284 4.470 0.006 0.000 0.241 120 S C 1.187 175.611 174.600 -0.292 0.000 1.000 120 S CA 1.364 59.474 58.200 -0.149 0.000 0.964 120 S CB -0.342 62.734 63.200 -0.207 0.000 0.763 120 S HN 0.555 nan 8.310 nan 0.000 0.512 121 H N 0.693 119.668 119.070 -0.158 0.000 2.586 121 H HA 0.426 4.986 4.556 0.006 0.000 0.273 121 H C 0.274 175.569 175.328 -0.054 0.000 0.997 121 H CA -0.223 55.739 56.048 -0.144 0.000 1.177 121 H CB 0.389 29.994 29.762 -0.262 0.000 1.471 121 H HN 0.058 nan 8.280 nan 0.000 0.538 122 R N -0.794 119.754 120.500 0.080 0.000 3.878 122 R HA -0.115 4.229 4.340 0.006 0.000 0.330 122 R C -1.008 175.370 176.300 0.131 0.000 1.186 122 R CA 0.313 56.464 56.100 0.085 0.000 0.885 122 R CB -2.970 27.357 30.300 0.045 0.000 1.377 122 R HN 0.127 nan 8.270 nan 0.000 0.523 123 V N 2.210 122.244 119.914 0.201 0.000 2.427 123 V HA 0.622 4.746 4.120 0.006 0.000 0.286 123 V C 0.901 177.282 176.094 0.479 0.000 1.034 123 V CA -0.656 61.804 62.300 0.267 0.000 0.893 123 V CB 1.781 33.748 31.823 0.240 0.000 0.982 123 V HN 0.231 nan 8.190 nan 0.000 0.452 124 L N 1.413 122.845 121.223 0.348 0.000 2.283 124 L HA 0.661 5.004 4.340 0.006 0.000 0.259 124 L C 0.721 177.512 176.870 -0.131 0.000 1.027 124 L CA -0.764 54.254 54.840 0.298 0.000 0.828 124 L CB 1.532 43.717 42.059 0.210 0.000 1.380 124 L HN 0.525 nan 8.230 nan 0.000 0.425 125 H N -0.623 118.132 119.070 -0.524 0.000 2.379 125 H HA 0.256 4.815 4.556 0.006 0.000 0.308 125 H C 1.434 176.652 175.328 -0.184 0.000 1.047 125 H CA 0.892 56.554 56.048 -0.643 0.000 1.371 125 H CB 0.509 29.719 29.762 -0.920 0.000 1.449 125 H HN 0.731 nan 8.280 nan 0.000 0.564 126 R N -0.560 120.027 120.500 0.145 0.000 3.606 126 R HA -0.192 4.152 4.340 0.006 0.000 0.439 126 R C -0.719 175.651 176.300 0.116 0.000 0.585 126 R CA 1.544 57.722 56.100 0.130 0.000 1.521 126 R CB -1.584 28.818 30.300 0.170 0.000 2.112 126 R HN 0.526 nan 8.270 nan 0.000 0.375 127 D N 0.412 120.941 120.400 0.214 0.000 2.837 127 D HA 0.290 4.934 4.640 0.006 0.000 0.340 127 D C -0.113 176.078 176.300 -0.182 0.000 1.451 127 D CA -0.212 53.839 54.000 0.084 0.000 0.798 127 D CB 0.250 41.141 40.800 0.152 0.000 1.169 127 D HN 0.204 nan 8.370 nan 0.000 0.449 128 L N 1.487 122.445 121.223 -0.443 0.000 2.514 128 L HA 0.128 4.471 4.340 0.006 0.000 0.280 128 L C 0.587 177.238 176.870 -0.365 0.000 1.223 128 L CA 0.787 55.302 54.840 -0.543 0.000 0.864 128 L CB 0.295 42.121 42.059 -0.388 0.000 1.118 128 L HN 0.155 nan 8.230 nan 0.000 0.494 129 K N 1.356 121.498 120.400 -0.429 0.000 2.625 129 K HA 0.339 4.663 4.320 0.006 0.000 0.284 129 K C -2.775 173.583 176.600 -0.404 0.000 0.984 129 K CA -1.562 54.368 56.287 -0.594 0.000 0.865 129 K CB 1.179 33.461 32.500 -0.364 0.000 1.468 129 K HN -0.057 nan 8.250 nan 0.000 0.407 130 P HA -0.192 nan 4.420 nan 0.000 0.217 130 P C 0.759 177.980 177.300 -0.132 0.000 1.148 130 P CA 1.408 64.398 63.100 -0.184 0.000 0.828 130 P CB 0.179 31.831 31.700 -0.081 0.000 0.783 131 Q N -0.531 119.190 119.800 -0.132 0.000 2.291 131 Q HA -0.074 4.270 4.340 0.006 0.000 0.205 131 Q C 1.187 177.120 176.000 -0.111 0.000 0.970 131 Q CA 1.064 56.805 55.803 -0.104 0.000 0.876 131 Q CB -0.772 27.906 28.738 -0.099 0.000 0.935 131 Q HN 0.547 nan 8.270 nan 0.000 0.455 132 N N -0.290 118.337 118.700 -0.123 0.000 2.279 132 N HA 0.104 4.848 4.740 0.006 0.000 0.226 132 N C -0.699 174.753 175.510 -0.098 0.000 1.126 132 N CA -0.034 52.961 53.050 -0.091 0.000 0.846 132 N CB 0.588 39.067 38.487 -0.013 0.000 1.050 132 N HN 0.144 nan 8.380 nan 0.000 0.502 133 L N 1.635 122.781 121.223 -0.129 0.000 2.298 133 L HA 0.515 4.858 4.340 0.006 0.000 0.284 133 L C -0.613 176.153 176.870 -0.173 0.000 1.013 133 L CA -0.654 54.099 54.840 -0.145 0.000 0.824 133 L CB 1.631 43.596 42.059 -0.156 0.000 1.221 133 L HN -0.001 nan 8.230 nan 0.000 0.418 134 L N 5.205 126.315 121.223 -0.188 0.000 2.346 134 L HA 0.647 4.990 4.340 0.006 0.000 0.276 134 L C -0.170 176.552 176.870 -0.247 0.000 1.006 134 L CA -0.677 54.039 54.840 -0.206 0.000 0.817 134 L CB 2.145 44.086 42.059 -0.196 0.000 1.272 134 L HN 0.547 nan 8.230 nan 0.000 0.421 135 I N -0.128 120.284 120.570 -0.263 0.000 2.863 135 I HA 0.711 4.885 4.170 0.006 0.000 0.311 135 I C -0.863 175.152 176.117 -0.171 0.000 1.026 135 I CA -0.607 60.523 61.300 -0.283 0.000 1.077 135 I CB 2.112 39.862 38.000 -0.418 0.000 1.262 135 I HN 0.670 nan 8.210 nan 0.000 0.461 136 N N 0.124 118.752 118.700 -0.122 0.000 2.629 136 N HA 0.319 5.063 4.740 0.006 0.000 0.279 136 N C 0.435 175.911 175.510 -0.056 0.000 1.344 136 N CA -0.160 52.853 53.050 -0.061 0.000 0.789 136 N CB 0.835 39.306 38.487 -0.026 0.000 1.508 136 N HN 0.749 nan 8.380 nan 0.000 0.516 137 T N -3.163 111.364 114.554 -0.045 0.000 2.962 137 T HA -0.053 4.301 4.350 0.006 0.000 0.270 137 T C 0.586 175.271 174.700 -0.026 0.000 1.088 137 T CA 0.990 63.061 62.100 -0.048 0.000 1.127 137 T CB -0.308 68.523 68.868 -0.061 0.000 0.883 137 T HN 0.543 nan 8.240 nan 0.000 0.493 138 E N 1.148 121.340 120.200 -0.015 0.000 2.489 138 E HA 0.225 4.579 4.350 0.006 0.000 0.193 138 E C 1.637 178.242 176.600 0.010 0.000 1.057 138 E CA 0.521 56.918 56.400 -0.005 0.000 0.866 138 E CB -0.180 29.517 29.700 -0.005 0.000 0.916 138 E HN 0.759 nan 8.360 nan 0.000 0.500 139 G N 1.149 109.966 108.800 0.028 0.000 2.157 139 G HA2 -0.286 3.678 3.960 0.006 0.000 0.248 139 G HA3 -0.286 3.678 3.960 0.006 0.000 0.248 139 G C 0.471 175.456 174.900 0.142 0.000 0.979 139 G CA 0.201 45.351 45.100 0.083 0.000 0.650 139 G HN 0.524 nan 8.290 nan 0.000 0.529 140 A N -0.499 122.360 122.820 0.064 0.000 2.286 140 A HA 0.850 5.174 4.320 0.006 0.000 0.286 140 A C 0.055 177.615 177.584 -0.040 0.000 1.097 140 A CA 0.136 52.196 52.037 0.038 0.000 0.821 140 A CB 1.008 20.003 19.000 -0.007 0.000 1.076 140 A HN 1.468 nan 8.150 nan 0.000 0.490 141 I N 0.163 120.678 120.570 -0.092 0.000 2.647 141 I HA 0.555 4.728 4.170 0.006 0.000 0.295 141 I C -0.963 175.066 176.117 -0.145 0.000 1.078 141 I CA -0.597 60.545 61.300 -0.264 0.000 1.048 141 I CB 1.807 39.471 38.000 -0.561 0.000 1.239 141 I HN 0.710 nan 8.210 nan 0.000 0.421 142 K N 7.119 127.433 120.400 -0.144 0.000 2.469 142 K HA 0.534 4.858 4.320 0.006 0.000 0.254 142 K C -1.630 174.932 176.600 -0.063 0.000 0.939 142 K CA -0.878 55.360 56.287 -0.081 0.000 0.812 142 K CB 2.555 35.017 32.500 -0.063 0.000 1.301 142 K HN 0.446 nan 8.250 nan 0.000 0.433 143 L N 1.877 123.100 121.223 0.001 0.000 2.305 143 L HA 0.475 4.818 4.340 0.006 0.000 0.281 143 L C 0.044 176.980 176.870 0.109 0.000 1.085 143 L CA -0.380 54.520 54.840 0.100 0.000 0.813 143 L CB 1.340 43.559 42.059 0.266 0.000 1.157 143 L HN 0.734 nan 8.230 nan 0.000 0.436 144 A N 1.432 124.300 122.820 0.079 0.000 2.337 144 A HA 0.644 4.967 4.320 0.006 0.000 0.331 144 A C -0.077 177.526 177.584 0.032 0.000 1.137 144 A CA -0.395 51.602 52.037 -0.066 0.000 0.807 144 A CB 0.845 19.721 19.000 -0.207 0.000 1.250 144 A HN 0.837 nan 8.150 nan 0.000 0.468 145 D N -1.332 118.980 120.400 -0.145 0.000 3.090 145 D HA -0.158 4.485 4.640 0.006 0.000 0.215 145 D C -0.441 175.653 176.300 -0.344 0.000 1.140 145 D CA 1.202 55.126 54.000 -0.126 0.000 0.937 145 D CB -2.003 38.779 40.800 -0.031 0.000 1.108 145 D HN 0.443 nan 8.370 nan 0.000 0.420 146 F N 0.660 120.465 119.950 -0.242 0.000 2.578 146 F HA 0.354 4.885 4.527 0.006 0.000 0.376 146 F C 1.989 177.745 175.800 -0.074 0.000 1.085 146 F CA 2.126 60.016 58.000 -0.182 0.000 1.260 146 F CB 0.734 39.749 39.000 0.026 0.000 1.095 146 F HN 0.190 nan 8.300 nan 0.000 0.573 147 G N 3.871 112.652 108.800 -0.031 0.000 2.234 147 G HA2 -0.318 3.646 3.960 0.006 0.000 0.260 147 G HA3 -0.318 3.646 3.960 0.006 0.000 0.260 147 G C 1.178 176.096 174.900 0.030 0.000 0.987 147 G CA 0.419 45.556 45.100 0.063 0.000 0.625 147 G HN 0.615 nan 8.290 nan 0.000 0.532 148 L N 0.352 121.582 121.223 0.011 0.000 1.976 148 L HA -0.047 4.296 4.340 0.006 0.000 0.209 148 L C 3.420 180.369 176.870 0.132 0.000 1.071 148 L CA 2.286 57.173 54.840 0.080 0.000 0.746 148 L CB -1.154 40.831 42.059 -0.123 0.000 0.890 148 L HN 0.469 nan 8.230 nan 0.000 0.432 149 A N 0.245 123.149 122.820 0.140 0.000 1.940 149 A HA -0.325 3.998 4.320 0.006 0.000 0.221 149 A C 2.411 180.092 177.584 0.161 0.000 1.190 149 A CA 2.481 54.648 52.037 0.217 0.000 0.647 149 A CB -0.781 18.337 19.000 0.197 0.000 0.821 149 A HN 0.443 nan 8.150 nan 0.000 0.457 150 R N -0.434 120.127 120.500 0.102 0.000 2.115 150 R HA 0.121 4.465 4.340 0.006 0.000 0.230 150 R C 0.876 177.183 176.300 0.010 0.000 1.111 150 R CA 0.944 57.081 56.100 0.063 0.000 0.976 150 R CB -0.262 30.066 30.300 0.046 0.000 0.870 150 R HN 0.488 nan 8.270 nan 0.000 0.445 151 A N -0.460 122.339 122.820 -0.035 0.000 2.306 151 A HA 0.503 4.827 4.320 0.006 0.000 0.314 151 A C -0.329 177.140 177.584 -0.193 0.000 1.164 151 A CA -0.397 51.487 52.037 -0.254 0.000 0.822 151 A CB 0.084 18.815 19.000 -0.448 0.000 1.130 151 A HN 0.531 nan 8.150 nan 0.000 0.496 152 F N 0.398 120.299 119.950 -0.082 0.000 2.397 152 F HA -0.221 4.311 4.527 0.007 0.000 0.438 152 F C 1.498 177.289 175.800 -0.016 0.000 0.555 152 F CA 1.064 59.017 58.000 -0.078 0.000 1.561 152 F CB -1.533 37.370 39.000 -0.161 0.000 2.188 152 F HN 1.577 nan 8.300 nan 0.000 0.267 153 G N 1.678 110.548 108.800 0.117 0.000 2.395 153 G HA2 -0.115 3.848 3.960 0.006 0.000 0.292 153 G HA3 -0.115 3.848 3.960 0.006 0.000 0.292 153 G C -0.118 174.864 174.900 0.137 0.000 0.953 153 G CA 0.186 45.345 45.100 0.099 0.000 1.207 153 G HN 0.671 nan 8.290 nan 0.000 0.503 154 V N 2.056 122.081 119.914 0.186 0.000 2.479 154 V HA 0.215 4.338 4.120 0.006 0.000 0.281 154 V C -0.706 175.471 176.094 0.139 0.000 1.031 154 V CA -1.115 61.300 62.300 0.192 0.000 1.038 154 V CB 0.753 32.750 31.823 0.291 0.000 0.981 154 V HN 0.395 nan 8.190 nan 0.000 0.478 155 P HA 0.212 nan 4.420 nan 0.000 0.271 155 P C -0.056 177.290 177.300 0.076 0.000 1.244 155 P CA -0.194 62.955 63.100 0.081 0.000 0.793 155 P CB 0.503 32.236 31.700 0.054 0.000 0.984 166 L N 2.771 123.970 121.223 -0.040 0.000 2.607 166 L HA 0.264 4.608 4.340 0.006 0.000 0.228 166 L C 1.678 178.680 176.870 0.219 0.000 1.123 166 L CA -0.335 54.559 54.840 0.090 0.000 0.890 166 L CB -0.114 41.995 42.059 0.083 0.000 1.103 166 L HN 0.570 nan 8.230 nan 0.000 0.468 167 W N -0.100 121.138 121.300 -0.102 0.000 2.421 167 W HA -0.134 4.530 4.660 0.006 0.000 0.270 167 W C 1.409 177.669 176.519 -0.432 0.000 1.233 167 W CA 0.539 57.678 57.345 -0.345 0.000 1.226 167 W CB -0.750 28.323 29.460 -0.645 0.000 1.121 167 W HN 0.223 nan 8.180 nan 0.000 0.579 168 Y N -1.252 119.268 120.300 0.367 0.000 2.612 168 Y HA 0.311 4.864 4.550 0.005 0.000 0.250 168 Y C 1.014 177.123 175.900 0.349 0.000 1.175 168 Y CA -0.911 57.392 58.100 0.338 0.000 1.205 168 Y CB -0.387 38.194 38.460 0.202 0.000 1.201 168 Y HN -0.377 nan 8.280 nan 0.000 0.532 169 R N 1.805 122.496 120.500 0.317 0.000 2.389 169 R HA 0.504 4.848 4.340 0.006 0.000 0.295 169 R C 0.332 176.579 176.300 -0.088 0.000 1.075 169 R CA -0.155 56.023 56.100 0.130 0.000 1.005 169 R CB 0.446 30.761 30.300 0.025 0.000 0.987 169 R HN 0.272 nan 8.270 nan 0.000 0.452 170 A N 6.154 128.803 122.820 -0.286 0.000 2.483 170 A HA 0.158 4.481 4.320 0.006 0.000 0.238 170 A C -1.545 175.686 177.584 -0.588 0.000 1.070 170 A CA -1.166 50.373 52.037 -0.830 0.000 0.770 170 A CB 0.068 18.835 19.000 -0.388 0.000 1.008 170 A HN 0.667 nan 8.150 nan 0.000 0.497 171 P HA -0.171 nan 4.420 nan 0.000 0.220 171 P C 1.058 178.439 177.300 0.136 0.000 1.148 171 P CA 1.478 64.466 63.100 -0.186 0.000 0.803 171 P CB 0.074 31.777 31.700 0.005 0.000 0.782 172 E N 0.501 120.800 120.200 0.165 0.000 2.152 172 E HA -0.110 4.244 4.350 0.006 0.000 0.192 172 E C 2.096 178.771 176.600 0.126 0.000 0.983 172 E CA 0.869 57.456 56.400 0.312 0.000 0.818 172 E CB -1.249 28.672 29.700 0.369 0.000 0.758 172 E HN 0.292 nan 8.360 nan 0.000 0.467 173 I N 1.175 121.717 120.570 -0.046 0.000 2.202 173 I HA -0.238 3.936 4.170 0.006 0.000 0.242 173 I C 2.650 178.746 176.117 -0.035 0.000 1.091 173 I CA 0.955 62.184 61.300 -0.118 0.000 1.368 173 I CB -0.309 37.503 38.000 -0.314 0.000 1.058 173 I HN 0.010 nan 8.210 nan 0.000 0.410 174 L N 0.233 121.430 121.223 -0.043 0.000 2.191 174 L HA -0.173 4.171 4.340 0.006 0.000 0.212 174 L C 2.138 179.029 176.870 0.035 0.000 1.103 174 L CA 1.055 55.879 54.840 -0.026 0.000 0.769 174 L CB -0.422 41.593 42.059 -0.072 0.000 0.908 174 L HN 0.296 nan 8.230 nan 0.000 0.438 175 L N -0.348 120.930 121.223 0.091 0.000 2.591 175 L HA 0.162 4.506 4.340 0.006 0.000 0.228 175 L C 1.359 178.283 176.870 0.090 0.000 1.133 175 L CA 0.501 55.418 54.840 0.128 0.000 0.880 175 L CB -0.248 41.897 42.059 0.143 0.000 1.033 175 L HN 0.477 nan 8.230 nan 0.000 0.450 176 G N -0.651 108.192 108.800 0.072 0.000 2.141 176 G HA2 -0.287 3.677 3.960 0.006 0.000 0.231 176 G HA3 -0.287 3.677 3.960 0.006 0.000 0.231 176 G C 0.299 175.233 174.900 0.056 0.000 0.984 176 G CA -0.063 45.069 45.100 0.054 0.000 0.660 176 G HN 0.318 nan 8.290 nan 0.000 0.525 177 C N 1.277 120.641 119.300 0.106 0.000 2.648 177 C HA 0.539 5.003 4.460 0.006 0.000 0.415 177 C C 1.870 176.931 174.990 0.120 0.000 1.366 177 C CA 0.276 59.369 59.018 0.125 0.000 1.756 177 C CB 0.272 28.146 27.740 0.224 0.000 2.549 177 C HN 0.409 nan 8.230 nan 0.000 0.597 178 K N 3.773 124.092 120.400 -0.134 0.000 2.284 178 K HA 0.066 4.389 4.320 0.006 0.000 0.198 178 K C 0.216 176.453 176.600 -0.604 0.000 1.048 178 K CA 1.202 57.263 56.287 -0.377 0.000 0.987 178 K CB 0.000 32.092 32.500 -0.681 0.000 0.800 178 K HN 0.859 nan 8.250 nan 0.000 0.486 179 Y N 1.510 121.747 120.300 -0.105 0.000 2.839 179 Y HA 0.129 4.683 4.550 0.006 0.000 0.361 179 Y C -0.037 175.768 175.900 -0.158 0.000 1.008 179 Y CA -1.547 56.436 58.100 -0.194 0.000 1.534 179 Y CB -0.416 37.998 38.460 -0.077 0.000 1.395 179 Y HN -0.050 nan 8.280 nan 0.000 0.534 180 Y N -0.672 119.710 120.300 0.137 0.000 2.330 180 Y HA 0.520 5.074 4.550 0.006 0.000 0.341 180 Y C 0.593 176.551 175.900 0.096 0.000 1.278 180 Y CA -1.332 56.836 58.100 0.113 0.000 1.453 180 Y CB 0.308 38.819 38.460 0.084 0.000 1.342 180 Y HN 0.117 nan 8.280 nan 0.000 0.590 181 S N -1.083 114.790 115.700 0.289 0.000 2.823 181 S HA 0.297 4.771 4.470 0.006 0.000 0.316 181 S C 1.014 175.668 174.600 0.092 0.000 1.116 181 S CA -0.226 58.059 58.200 0.142 0.000 0.911 181 S CB 0.665 63.914 63.200 0.082 0.000 1.276 181 S HN 0.963 nan 8.310 nan 0.000 0.565 182 T N -1.532 112.976 114.554 -0.078 0.000 2.869 182 T HA -0.085 4.269 4.350 0.006 0.000 0.270 182 T C 1.873 176.489 174.700 -0.140 0.000 1.082 182 T CA 1.339 63.219 62.100 -0.366 0.000 1.123 182 T CB -1.117 67.241 68.868 -0.851 0.000 0.856 182 T HN 0.976 nan 8.240 nan 0.000 0.499 183 A N 1.711 124.539 122.820 0.014 0.000 2.070 183 A HA 0.103 4.427 4.320 0.006 0.000 0.220 183 A C 2.668 180.352 177.584 0.167 0.000 1.159 183 A CA 1.449 53.550 52.037 0.107 0.000 0.656 183 A CB -1.016 18.049 19.000 0.108 0.000 0.800 183 A HN 0.853 nan 8.150 nan 0.000 0.453 184 V N -2.141 117.860 119.914 0.145 0.000 2.594 184 V HA -0.190 3.934 4.120 0.006 0.000 0.253 184 V C 1.562 177.779 176.094 0.204 0.000 1.069 184 V CA 2.433 64.815 62.300 0.136 0.000 1.082 184 V CB -0.679 31.160 31.823 0.026 0.000 0.680 184 V HN 0.390 nan 8.190 nan 0.000 0.469 185 D N 0.488 121.019 120.400 0.219 0.000 2.162 185 D HA 0.019 4.663 4.640 0.006 0.000 0.203 185 D C 2.225 178.677 176.300 0.253 0.000 0.967 185 D CA 1.208 55.357 54.000 0.248 0.000 0.840 185 D CB -0.033 40.998 40.800 0.384 0.000 0.972 185 D HN 0.419 nan 8.370 nan 0.000 0.482 186 I N 0.557 121.291 120.570 0.274 0.000 2.226 186 I HA -0.221 3.952 4.170 0.006 0.000 0.245 186 I C 2.389 178.636 176.117 0.217 0.000 1.100 186 I CA 0.767 62.202 61.300 0.225 0.000 1.374 186 I CB -0.925 37.204 38.000 0.214 0.000 1.057 186 I HN 0.275 nan 8.210 nan 0.000 0.413 187 W N 2.319 123.680 121.300 0.103 0.000 2.333 187 W HA -0.255 4.408 4.660 0.005 0.000 0.316 187 W C 2.622 179.225 176.519 0.140 0.000 1.215 187 W CA 2.082 59.490 57.345 0.105 0.000 1.278 187 W CB -0.444 29.070 29.460 0.090 0.000 1.154 187 W HN 0.103 nan 8.180 nan 0.000 0.486 188 S N 1.395 117.324 115.700 0.382 0.000 2.359 188 S HA -0.270 4.203 4.470 0.006 0.000 0.223 188 S C 1.725 176.405 174.600 0.134 0.000 1.039 188 S CA 1.797 60.168 58.200 0.284 0.000 1.042 188 S CB -1.092 62.234 63.200 0.210 0.000 0.915 188 S HN 0.259 nan 8.310 nan 0.000 0.439 189 L N 2.064 123.344 121.223 0.094 0.000 2.127 189 L HA -0.007 4.336 4.340 0.006 0.000 0.211 189 L C 2.248 179.167 176.870 0.082 0.000 1.089 189 L CA 1.868 56.746 54.840 0.064 0.000 0.757 189 L CB -1.372 40.723 42.059 0.061 0.000 0.899 189 L HN 0.322 nan 8.230 nan 0.000 0.434 190 G N -1.447 107.369 108.800 0.026 0.000 2.421 190 G HA2 -0.276 3.688 3.960 0.006 0.000 0.216 190 G HA3 -0.276 3.688 3.960 0.006 0.000 0.216 190 G C 1.639 176.493 174.900 -0.078 0.000 1.171 190 G CA 0.977 46.064 45.100 -0.020 0.000 0.775 190 G HN 0.518 nan 8.290 nan 0.000 0.543 191 C N 0.388 119.613 119.300 -0.124 0.000 2.413 191 C HA -0.013 4.450 4.460 0.006 0.000 0.276 191 C C 2.842 177.898 174.990 0.109 0.000 1.248 191 C CA 0.576 59.563 59.018 -0.051 0.000 1.742 191 C CB -1.033 26.792 27.740 0.141 0.000 2.017 191 C HN 0.476 nan 8.230 nan 0.000 0.481 192 I N -0.016 120.661 120.570 0.179 0.000 2.226 192 I HA -0.241 3.932 4.170 0.006 0.000 0.245 192 I C 2.389 178.612 176.117 0.176 0.000 1.100 192 I CA 1.718 63.105 61.300 0.145 0.000 1.374 192 I CB -0.540 37.476 38.000 0.026 0.000 1.057 192 I HN 0.397 nan 8.210 nan 0.000 0.413 193 F N 1.665 121.605 119.950 -0.017 0.000 2.069 193 F HA -0.343 4.187 4.527 0.006 0.000 0.298 193 F C 2.593 178.353 175.800 -0.067 0.000 1.113 193 F CA 1.383 59.364 58.000 -0.032 0.000 1.214 193 F CB -0.022 38.930 39.000 -0.079 0.000 0.978 193 F HN 0.057 nan 8.300 nan 0.000 0.474 194 A N -0.024 122.660 122.820 -0.228 0.000 1.902 194 A HA -0.283 4.041 4.320 0.006 0.000 0.217 194 A C 2.044 179.522 177.584 -0.178 0.000 1.181 194 A CA 1.923 53.753 52.037 -0.346 0.000 0.623 194 A CB -1.007 17.776 19.000 -0.362 0.000 0.818 194 A HN 0.633 nan 8.150 nan 0.000 0.443 195 E N -0.704 119.457 120.200 -0.066 0.000 2.077 195 E HA -0.177 4.177 4.350 0.006 0.000 0.193 195 E C 2.069 178.688 176.600 0.031 0.000 0.989 195 E CA 1.275 57.673 56.400 -0.003 0.000 0.800 195 E CB -0.206 29.555 29.700 0.101 0.000 0.746 195 E HN 0.639 nan 8.360 nan 0.000 0.452 196 M N -0.073 119.577 119.600 0.083 0.000 2.080 196 M HA -0.186 4.297 4.480 0.006 0.000 0.260 196 M C 2.309 178.651 176.300 0.070 0.000 1.068 196 M CA 1.231 56.605 55.300 0.123 0.000 1.109 196 M CB -0.088 32.647 32.600 0.225 0.000 1.342 196 M HN 0.123 nan 8.290 nan 0.000 0.405 197 V N -0.036 119.888 119.914 0.017 0.000 2.379 197 V HA -0.206 3.917 4.120 0.006 0.000 0.245 197 V C 2.526 178.588 176.094 -0.053 0.000 1.044 197 V CA 2.272 64.554 62.300 -0.030 0.000 1.036 197 V CB -0.770 30.967 31.823 -0.143 0.000 0.664 197 V HN 0.656 nan 8.190 nan 0.000 0.453 198 T N -3.184 111.323 114.554 -0.078 0.000 3.037 198 T HA 0.047 4.401 4.350 0.006 0.000 0.252 198 T C 1.049 175.716 174.700 -0.056 0.000 1.073 198 T CA 0.299 62.352 62.100 -0.078 0.000 1.091 198 T CB -0.017 68.784 68.868 -0.112 0.000 0.935 198 T HN 0.493 nan 8.240 nan 0.000 0.488 199 R N -0.253 120.224 120.500 -0.037 0.000 3.774 199 R HA -0.102 4.241 4.340 0.006 0.000 0.320 199 R C -0.043 176.239 176.300 -0.030 0.000 1.175 199 R CA 0.606 56.693 56.100 -0.022 0.000 0.849 199 R CB -2.177 28.107 30.300 -0.027 0.000 1.365 199 R HN 0.545 nan 8.270 nan 0.000 0.502 200 R N 0.087 120.557 120.500 -0.051 0.000 2.668 200 R HA 0.636 4.980 4.340 0.006 0.000 0.272 200 R C -1.013 175.222 176.300 -0.107 0.000 1.019 200 R CA 0.016 56.071 56.100 -0.075 0.000 0.894 200 R CB 1.628 31.868 30.300 -0.101 0.000 1.228 200 R HN 0.187 nan 8.270 nan 0.000 0.460 201 A N 3.229 125.966 122.820 -0.137 0.000 2.462 201 A HA 0.098 4.422 4.320 0.006 0.000 0.243 201 A C 0.748 178.125 177.584 -0.346 0.000 1.076 201 A CA -0.254 51.658 52.037 -0.208 0.000 0.773 201 A CB 0.375 19.171 19.000 -0.340 0.000 1.010 201 A HN 0.757 nan 8.150 nan 0.000 0.493 202 L N 2.030 123.004 121.223 -0.415 0.000 2.044 202 L HA 0.175 4.519 4.340 0.006 0.000 0.205 202 L C 0.410 176.811 176.870 -0.781 0.000 1.075 202 L CA 1.814 56.239 54.840 -0.690 0.000 0.747 202 L CB -0.284 41.223 42.059 -0.921 0.000 0.903 202 L HN 0.647 nan 8.230 nan 0.000 0.435 203 F N 0.451 120.207 119.950 -0.323 0.000 2.660 203 F HA 0.352 4.882 4.527 0.005 0.000 0.352 203 F C -2.026 173.406 175.800 -0.613 0.000 1.257 203 F CA -1.742 56.057 58.000 -0.336 0.000 1.200 203 F CB 0.683 39.591 39.000 -0.153 0.000 1.473 203 F HN -0.017 nan 8.300 nan 0.000 0.561 204 P HA 0.105 nan 4.420 nan 0.000 0.220 204 P C 0.664 177.527 177.300 -0.728 0.000 1.806 204 P CA 0.153 62.340 63.100 -1.523 0.000 0.976 204 P CB 0.085 31.050 31.700 -1.225 0.000 1.952 205 G N 1.793 110.406 108.800 -0.311 0.000 2.491 205 G HA2 0.137 4.101 3.960 0.006 0.000 0.242 205 G HA3 0.137 4.101 3.960 0.006 0.000 0.242 205 G C 0.464 175.493 174.900 0.214 0.000 1.266 205 G CA -0.336 44.762 45.100 -0.004 0.000 0.844 205 G HN 0.315 nan 8.290 nan 0.000 0.571 206 D N -1.433 119.031 120.400 0.106 0.000 2.479 206 D HA 0.128 4.772 4.640 0.006 0.000 0.218 206 D C 0.675 177.003 176.300 0.046 0.000 1.177 206 D CA 0.261 54.337 54.000 0.127 0.000 0.830 206 D CB 0.178 41.043 40.800 0.108 0.000 1.014 206 D HN 0.467 nan 8.370 nan 0.000 0.503 207 S N -1.482 114.220 115.700 0.004 0.000 2.615 207 S HA 0.306 4.780 4.470 0.006 0.000 0.269 207 S C 0.531 175.083 174.600 -0.080 0.000 1.161 207 S CA -0.774 57.404 58.200 -0.038 0.000 0.817 207 S CB 1.703 64.868 63.200 -0.057 0.000 1.131 207 S HN -0.131 nan 8.310 nan 0.000 0.467 208 E N -0.291 119.850 120.200 -0.098 0.000 2.110 208 E HA -0.100 4.254 4.350 0.006 0.000 0.193 208 E C 1.475 177.926 176.600 -0.248 0.000 0.988 208 E CA 1.167 57.488 56.400 -0.133 0.000 0.804 208 E CB -0.226 29.412 29.700 -0.102 0.000 0.745 208 E HN 0.525 nan 8.360 nan 0.000 0.458 209 I N 1.640 122.026 120.570 -0.306 0.000 2.286 209 I HA -0.189 3.984 4.170 0.006 0.000 0.245 209 I C 1.841 177.564 176.117 -0.656 0.000 1.104 209 I CA 1.372 62.328 61.300 -0.573 0.000 1.397 209 I CB -0.241 37.455 38.000 -0.507 0.000 1.072 209 I HN -0.058 nan 8.210 nan 0.000 0.417 210 D N -0.473 119.716 120.400 -0.352 0.000 2.123 210 D HA -0.280 4.363 4.640 0.006 0.000 0.196 210 D C 2.153 178.317 176.300 -0.227 0.000 0.992 210 D CA 1.314 55.181 54.000 -0.221 0.000 0.833 210 D CB -0.042 40.693 40.800 -0.108 0.000 0.954 210 D HN 0.312 nan 8.370 nan 0.000 0.455 211 Q N 0.032 119.704 119.800 -0.213 0.000 2.061 211 Q HA -0.115 4.228 4.340 0.006 0.000 0.204 211 Q C 2.222 178.018 176.000 -0.340 0.000 0.984 211 Q CA 1.417 57.103 55.803 -0.196 0.000 0.846 211 Q CB -0.554 28.119 28.738 -0.110 0.000 0.902 211 Q HN 0.416 nan 8.270 nan 0.000 0.421 212 L N -0.775 120.164 121.223 -0.473 0.000 2.012 212 L HA -0.167 4.176 4.340 0.006 0.000 0.210 212 L C 2.303 178.613 176.870 -0.934 0.000 1.073 212 L CA 1.423 55.803 54.840 -0.767 0.000 0.748 212 L CB -0.418 41.086 42.059 -0.925 0.000 0.891 212 L HN 0.344 nan 8.230 nan 0.000 0.431 213 F N -0.601 118.858 119.950 -0.818 0.000 2.186 213 F HA -0.191 4.340 4.527 0.006 0.000 0.299 213 F C 2.735 178.162 175.800 -0.622 0.000 1.090 213 F CA 0.343 57.931 58.000 -0.687 0.000 1.307 213 F CB -0.119 38.657 39.000 -0.373 0.000 1.019 213 F HN 0.005 nan 8.300 nan 0.000 0.489 214 R N 0.578 120.908 120.500 -0.283 0.000 2.096 214 R HA -0.155 4.189 4.340 0.006 0.000 0.235 214 R C 2.080 178.186 176.300 -0.323 0.000 1.127 214 R CA 1.339 57.289 56.100 -0.250 0.000 0.968 214 R CB -0.376 29.842 30.300 -0.138 0.000 0.861 214 R HN 0.316 nan 8.270 nan 0.000 0.440 215 I N -0.149 120.091 120.570 -0.550 0.000 2.179 215 I HA -0.291 3.883 4.170 0.006 0.000 0.242 215 I C 1.938 178.063 176.117 0.013 0.000 1.088 215 I CA 1.545 62.473 61.300 -0.621 0.000 1.357 215 I CB -0.305 37.431 38.000 -0.440 0.000 1.051 215 I HN 0.153 nan 8.210 nan 0.000 0.409 216 F N 0.623 120.517 119.950 -0.093 0.000 2.186 216 F HA -0.152 4.379 4.527 0.007 0.000 0.299 216 F C 2.742 178.468 175.800 -0.124 0.000 1.090 216 F CA 0.460 58.479 58.000 0.033 0.000 1.307 216 F CB -0.328 38.751 39.000 0.131 0.000 1.019 216 F HN -0.029 nan 8.300 nan 0.000 0.489 217 R N -0.229 120.088 120.500 -0.306 0.000 2.148 217 R HA -0.086 4.258 4.340 0.006 0.000 0.227 217 R C 1.949 178.158 176.300 -0.151 0.000 1.103 217 R CA 1.641 57.435 56.100 -0.510 0.000 0.983 217 R CB -0.506 29.370 30.300 -0.706 0.000 0.874 217 R HN 0.194 nan 8.270 nan 0.000 0.451 218 T N 0.594 115.128 114.554 -0.033 0.000 2.983 218 T HA 0.120 4.473 4.350 0.006 0.000 0.250 218 T C 1.560 176.261 174.700 0.002 0.000 1.037 218 T CA 0.644 62.757 62.100 0.021 0.000 1.142 218 T CB 0.225 69.214 68.868 0.202 0.000 0.876 218 T HN 0.093 nan 8.240 nan 0.000 0.455 219 L N 0.469 121.743 121.223 0.085 0.000 2.640 219 L HA 0.444 4.788 4.340 0.006 0.000 0.230 219 L C 1.038 178.050 176.870 0.237 0.000 1.123 219 L CA -0.370 54.516 54.840 0.077 0.000 0.900 219 L CB -0.158 41.914 42.059 0.022 0.000 1.146 219 L HN 0.380 nan 8.230 nan 0.000 0.484 220 G N 0.289 109.237 108.800 0.248 0.000 2.692 220 G HA2 -0.184 3.780 3.960 0.006 0.000 0.686 220 G HA3 -0.184 3.780 3.960 0.006 0.000 0.686 220 G C -0.307 174.725 174.900 0.219 0.000 1.243 220 G CA -0.841 44.405 45.100 0.243 0.000 0.782 220 G HN -0.061 nan 8.290 nan 0.000 0.625 221 T N 4.367 118.967 114.554 0.076 0.000 2.870 221 T HA 0.489 4.843 4.350 0.006 0.000 0.300 221 T C -1.603 172.908 174.700 -0.315 0.000 0.989 221 T CA 0.023 61.936 62.100 -0.312 0.000 1.139 221 T CB 1.107 69.850 68.868 -0.208 0.000 0.920 221 T HN 0.598 nan 8.240 nan 0.000 0.537 222 P HA 0.371 nan 4.420 nan 0.000 0.275 222 P C -0.833 176.366 177.300 -0.169 0.000 1.228 222 P CA -0.428 62.407 63.100 -0.441 0.000 0.786 222 P CB 0.677 32.008 31.700 -0.615 0.000 0.927 223 D N -0.865 119.494 120.400 -0.068 0.000 2.744 223 D HA 0.193 4.836 4.640 0.006 0.000 0.304 223 D C 0.606 176.885 176.300 -0.036 0.000 1.179 223 D CA -0.576 53.393 54.000 -0.051 0.000 1.024 223 D CB 0.172 40.960 40.800 -0.020 0.000 1.453 223 D HN 0.072 nan 8.370 nan 0.000 0.529 224 E N -0.469 119.695 120.200 -0.060 0.000 2.274 224 E HA -0.016 4.338 4.350 0.006 0.000 0.194 224 E C 1.954 178.567 176.600 0.022 0.000 0.996 224 E CA 0.443 56.816 56.400 -0.045 0.000 0.840 224 E CB -0.019 29.636 29.700 -0.075 0.000 0.772 224 E HN 0.351 nan 8.360 nan 0.000 0.491 225 V N 1.129 121.063 119.914 0.034 0.000 2.307 225 V HA -0.191 3.933 4.120 0.006 0.000 0.245 225 V C 2.533 178.683 176.094 0.093 0.000 1.045 225 V CA 1.806 64.137 62.300 0.052 0.000 1.024 225 V CB -0.508 31.342 31.823 0.045 0.000 0.651 225 V HN 0.213 nan 8.190 nan 0.000 0.449 226 V N -5.046 114.945 119.914 0.129 0.000 3.052 226 V HA 0.107 4.230 4.120 0.006 0.000 0.254 226 V C 0.712 176.963 176.094 0.262 0.000 1.100 226 V CA 0.278 62.688 62.300 0.184 0.000 1.112 226 V CB 0.051 32.011 31.823 0.229 0.000 0.738 226 V HN 0.583 nan 8.190 nan 0.000 0.469 227 W N 2.370 123.684 121.300 0.023 0.000 2.258 227 W HA 0.584 5.247 4.660 0.006 0.000 0.287 227 W C -3.447 173.061 176.519 -0.018 0.000 1.024 227 W CA -3.212 54.147 57.345 0.023 0.000 1.377 227 W CB 0.930 30.397 29.460 0.011 0.000 1.351 227 W HN 0.084 nan 8.180 nan 0.000 0.334 228 P HA 0.293 nan 4.420 nan 0.000 0.267 228 P C 0.860 178.188 177.300 0.047 0.000 1.209 228 P CA 2.163 65.328 63.100 0.108 0.000 0.763 228 P CB 0.909 32.671 31.700 0.102 0.000 0.816 229 G N 1.879 110.611 108.800 -0.115 0.000 2.232 229 G HA2 -0.302 3.662 3.960 0.006 0.000 0.226 229 G HA3 -0.302 3.662 3.960 0.006 0.000 0.226 229 G C 1.038 175.699 174.900 -0.399 0.000 0.996 229 G CA 0.124 45.115 45.100 -0.181 0.000 0.626 229 G HN 0.478 nan 8.290 nan 0.000 0.509 230 V N 2.110 121.621 119.914 -0.671 0.000 2.380 230 V HA -0.154 3.969 4.120 0.006 0.000 0.251 230 V C 3.086 178.678 176.094 -0.836 0.000 1.063 230 V CA 3.997 65.701 62.300 -0.994 0.000 1.055 230 V CB -0.556 30.547 31.823 -1.200 0.000 0.657 230 V HN 1.104 nan 8.190 nan 0.000 0.455 231 T N -3.875 110.159 114.554 -0.867 0.000 3.113 231 T HA -0.053 4.300 4.350 0.006 0.000 0.263 231 T C 1.635 175.946 174.700 -0.649 0.000 1.143 231 T CA 1.371 62.727 62.100 -1.239 0.000 1.090 231 T CB -0.096 68.291 68.868 -0.801 0.000 0.922 231 T HN 0.401 nan 8.240 nan 0.000 0.521 232 S N 0.322 115.775 115.700 -0.412 0.000 2.540 232 S HA 0.423 4.897 4.470 0.006 0.000 0.218 232 S C 0.624 175.135 174.600 -0.148 0.000 0.977 232 S CA -0.427 57.643 58.200 -0.217 0.000 0.918 232 S CB -0.265 62.839 63.200 -0.161 0.000 0.806 232 S HN 0.513 nan 8.310 nan 0.000 0.496 233 M N 2.176 121.669 119.600 -0.177 0.000 2.245 233 M HA 0.125 4.609 4.480 0.006 0.000 0.344 233 M C -1.624 174.674 176.300 -0.003 0.000 1.170 233 M CA -1.537 53.715 55.300 -0.081 0.000 1.135 233 M CB 0.081 32.615 32.600 -0.110 0.000 1.574 233 M HN -0.120 nan 8.290 nan 0.000 0.452 234 P HA -0.152 nan 4.420 nan 0.000 0.218 234 P C 0.078 177.400 177.300 0.038 0.000 1.148 234 P CA 1.352 64.462 63.100 0.017 0.000 0.822 234 P CB 0.160 31.866 31.700 0.009 0.000 0.784 235 D N -2.993 117.450 120.400 0.072 0.000 2.402 235 D HA 0.042 4.685 4.640 0.006 0.000 0.216 235 D C 0.048 176.431 176.300 0.138 0.000 1.128 235 D CA -0.308 53.746 54.000 0.090 0.000 0.833 235 D CB -0.308 40.549 40.800 0.094 0.000 0.971 235 D HN 0.231 nan 8.370 nan 0.000 0.503 236 Y N 2.099 122.384 120.300 -0.024 0.000 2.359 236 Y HA 0.167 4.721 4.550 0.006 0.000 0.330 236 Y C -0.100 175.546 175.900 -0.423 0.000 1.143 236 Y CA -0.086 57.930 58.100 -0.140 0.000 1.318 236 Y CB 0.546 38.925 38.460 -0.135 0.000 1.234 236 Y HN -0.390 nan 8.280 nan 0.000 0.522 237 K N 7.744 127.139 120.400 -1.675 0.000 2.345 237 K HA 0.286 4.610 4.320 0.006 0.000 0.255 237 K C -2.326 173.473 176.600 -1.335 0.000 0.934 237 K CA -2.289 53.275 56.287 -1.205 0.000 0.801 237 K CB 1.568 33.480 32.500 -0.979 0.000 1.137 237 K HN 0.409 nan 8.250 nan 0.000 0.424 238 P HA -0.125 nan 4.420 nan 0.000 0.222 238 P C 0.885 178.046 177.300 -0.232 0.000 1.147 238 P CA 0.996 63.970 63.100 -0.210 0.000 0.790 238 P CB 0.304 31.978 31.700 -0.043 0.000 0.780 239 S N -2.293 113.249 115.700 -0.263 0.000 2.607 239 S HA -0.006 4.467 4.470 0.006 0.000 0.224 239 S C 0.625 175.217 174.600 -0.014 0.000 0.969 239 S CA -0.188 57.938 58.200 -0.123 0.000 0.927 239 S CB -1.187 61.969 63.200 -0.073 0.000 0.772 239 S HN -0.146 nan 8.310 nan 0.000 0.533 240 F N 3.683 123.575 119.950 -0.097 0.000 2.629 240 F HA 0.292 4.823 4.527 0.006 0.000 0.377 240 F C -1.878 173.803 175.800 -0.199 0.000 1.101 240 F CA -2.544 55.453 58.000 -0.005 0.000 1.301 240 F CB -0.896 38.133 39.000 0.049 0.000 1.062 240 F HN 0.079 nan 8.300 nan 0.000 0.583 241 P HA 0.086 nan 4.420 nan 0.000 0.270 241 P C -0.984 175.944 177.300 -0.620 0.000 1.223 241 P CA -0.161 62.534 63.100 -0.675 0.000 0.785 241 P CB 0.483 31.334 31.700 -1.414 0.000 0.923 242 K N 1.664 121.720 120.400 -0.573 0.000 2.367 242 K HA 0.307 4.631 4.320 0.006 0.000 0.263 242 K C -0.790 175.628 176.600 -0.303 0.000 1.000 242 K CA -0.337 55.771 56.287 -0.298 0.000 0.891 242 K CB 1.123 33.523 32.500 -0.166 0.000 1.117 242 K HN 0.480 nan 8.250 nan 0.000 0.443 243 W N 1.255 122.523 121.300 -0.053 0.000 2.578 243 W HA 0.477 5.141 4.660 0.006 0.000 0.346 243 W C 0.299 176.812 176.519 -0.010 0.000 1.075 243 W CA -1.007 56.321 57.345 -0.028 0.000 1.233 243 W CB 1.609 31.063 29.460 -0.010 0.000 1.358 243 W HN 0.518 nan 8.180 nan 0.000 0.574 244 A N 2.519 125.479 122.820 0.233 0.000 2.332 244 A HA 0.428 4.751 4.320 0.006 0.000 0.258 244 A C 0.141 177.800 177.584 0.126 0.000 1.087 244 A CA -0.427 51.692 52.037 0.137 0.000 0.802 244 A CB 0.394 19.449 19.000 0.091 0.000 1.042 244 A HN 0.681 nan 8.150 nan 0.000 0.489 245 R N 0.593 121.142 120.500 0.082 0.000 2.441 245 R HA 0.298 4.642 4.340 0.006 0.000 0.284 245 R C -0.362 175.928 176.300 -0.016 0.000 1.070 245 R CA -0.106 56.017 56.100 0.038 0.000 1.047 245 R CB 0.411 30.732 30.300 0.034 0.000 1.016 245 R HN 0.857 nan 8.270 nan 0.000 0.477 246 Q N 1.703 121.459 119.800 -0.074 0.000 2.205 246 Q HA 0.194 4.537 4.340 0.006 0.000 0.249 246 Q C -0.899 175.004 176.000 -0.160 0.000 0.948 246 Q CA -0.950 54.797 55.803 -0.093 0.000 0.895 246 Q CB 1.408 30.088 28.738 -0.096 0.000 1.249 246 Q HN 0.573 nan 8.270 nan 0.000 0.458 247 D N 0.671 121.007 120.400 -0.108 0.000 2.345 247 D HA 0.013 4.657 4.640 0.006 0.000 0.247 247 D C 0.339 176.571 176.300 -0.114 0.000 1.108 247 D CA 0.071 54.014 54.000 -0.094 0.000 0.894 247 D CB 0.576 41.362 40.800 -0.022 0.000 1.203 247 D HN 0.421 nan 8.370 nan 0.000 0.430 248 F N 1.046 120.961 119.950 -0.058 0.000 2.365 248 F HA -0.180 4.350 4.527 0.006 0.000 0.300 248 F C 2.639 178.377 175.800 -0.104 0.000 1.090 248 F CA 0.779 58.719 58.000 -0.099 0.000 1.408 248 F CB -0.524 38.403 39.000 -0.122 0.000 1.060 248 F HN 0.301 nan 8.300 nan 0.000 0.534 249 S N -0.259 115.501 115.700 0.099 0.000 2.400 249 S HA -0.290 4.183 4.470 0.006 0.000 0.232 249 S C 2.019 176.620 174.600 0.002 0.000 1.025 249 S CA 1.505 59.723 58.200 0.030 0.000 0.993 249 S CB -0.600 62.610 63.200 0.017 0.000 0.808 249 S HN 0.523 nan 8.310 nan 0.000 0.478 250 K N 0.594 120.991 120.400 -0.006 0.000 2.314 250 K HA 0.175 4.499 4.320 0.006 0.000 0.198 250 K C 1.567 178.142 176.600 -0.041 0.000 1.045 250 K CA 0.566 56.835 56.287 -0.029 0.000 0.988 250 K CB 0.092 32.569 32.500 -0.038 0.000 0.783 250 K HN 0.335 nan 8.250 nan 0.000 0.484 251 V N 0.914 120.815 119.914 -0.022 0.000 2.599 251 V HA -0.069 4.054 4.120 0.006 0.000 0.245 251 V C 1.237 177.287 176.094 -0.072 0.000 1.046 251 V CA 1.129 63.405 62.300 -0.039 0.000 1.065 251 V CB 1.071 32.901 31.823 0.012 0.000 0.703 251 V HN 0.331 nan 8.190 nan 0.000 0.464 252 V N -3.828 116.044 119.914 -0.069 0.000 2.711 252 V HA 0.437 4.561 4.120 0.006 0.000 0.335 252 V C -1.580 174.440 176.094 -0.122 0.000 1.235 252 V CA -1.332 60.878 62.300 -0.150 0.000 1.250 252 V CB 0.268 31.920 31.823 -0.286 0.000 1.469 252 V HN 0.205 nan 8.190 nan 0.000 0.646 253 P HA -0.179 nan 4.420 nan 0.000 0.221 253 P C -1.165 176.101 177.300 -0.057 0.000 1.160 253 P CA 2.915 65.980 63.100 -0.058 0.000 0.933 253 P CB -1.241 30.429 31.700 -0.050 0.000 0.793 254 P HA -0.026 nan 4.420 nan 0.000 0.223 254 P C 0.541 177.815 177.300 -0.043 0.000 1.151 254 P CA 0.314 63.389 63.100 -0.041 0.000 0.787 254 P CB -0.340 31.339 31.700 -0.034 0.000 0.788 255 L N 2.040 123.215 121.223 -0.080 0.000 2.540 255 L HA 0.007 4.351 4.340 0.006 0.000 0.276 255 L C 0.516 177.346 176.870 -0.066 0.000 1.212 255 L CA -0.138 54.644 54.840 -0.096 0.000 0.893 255 L CB -0.552 41.372 42.059 -0.226 0.000 1.138 255 L HN -0.019 nan 8.230 nan 0.000 0.491 256 D N 2.067 122.460 120.400 -0.012 0.000 2.393 256 D HA 0.009 4.652 4.640 0.006 0.000 0.246 256 D C 0.819 177.104 176.300 -0.026 0.000 1.275 256 D CA -0.077 53.929 54.000 0.009 0.000 0.979 256 D CB 0.420 41.260 40.800 0.067 0.000 1.101 256 D HN 0.607 nan 8.370 nan 0.000 0.505 257 E N -0.605 119.597 120.200 0.002 0.000 2.077 257 E HA -0.187 4.167 4.350 0.006 0.000 0.193 257 E C 1.216 177.815 176.600 -0.001 0.000 0.989 257 E CA 1.477 57.874 56.400 -0.005 0.000 0.800 257 E CB -0.327 29.386 29.700 0.021 0.000 0.746 257 E HN 0.471 nan 8.360 nan 0.000 0.452 258 D N -0.705 119.737 120.400 0.070 0.000 2.144 258 D HA -0.104 4.539 4.640 0.006 0.000 0.199 258 D C 1.784 177.997 176.300 -0.145 0.000 0.984 258 D CA 1.366 55.460 54.000 0.158 0.000 0.834 258 D CB -0.446 40.554 40.800 0.333 0.000 0.955 258 D HN 0.381 nan 8.370 nan 0.000 0.465 259 G N 0.861 109.458 108.800 -0.337 0.000 2.404 259 G HA2 -0.245 3.719 3.960 0.006 0.000 0.215 259 G HA3 -0.245 3.719 3.960 0.006 0.000 0.215 259 G C 1.731 176.286 174.900 -0.575 0.000 1.174 259 G CA 0.213 44.815 45.100 -0.830 0.000 0.780 259 G HN 0.227 nan 8.290 nan 0.000 0.537 260 R N 0.400 120.649 120.500 -0.418 0.000 2.115 260 R HA 0.011 4.354 4.340 0.006 0.000 0.230 260 R C 2.872 178.913 176.300 -0.433 0.000 1.111 260 R CA 1.177 56.987 56.100 -0.483 0.000 0.976 260 R CB -0.425 29.701 30.300 -0.290 0.000 0.870 260 R HN 0.414 nan 8.270 nan 0.000 0.445 261 S N 1.368 116.927 115.700 -0.234 0.000 2.356 261 S HA -0.149 4.325 4.470 0.006 0.000 0.223 261 S C 1.953 176.464 174.600 -0.148 0.000 1.032 261 S CA 1.184 59.334 58.200 -0.083 0.000 1.005 261 S CB -0.145 63.125 63.200 0.116 0.000 0.867 261 S HN 0.265 nan 8.310 nan 0.000 0.449 262 L N 1.242 122.235 121.223 -0.384 0.000 2.027 262 L HA 0.103 4.447 4.340 0.006 0.000 0.206 262 L C 2.233 178.927 176.870 -0.294 0.000 1.074 262 L CA 1.805 56.353 54.840 -0.486 0.000 0.745 262 L CB -0.938 40.599 42.059 -0.870 0.000 0.898 262 L HN 0.462 nan 8.230 nan 0.000 0.433 263 L N -0.599 120.412 121.223 -0.353 0.000 2.012 263 L HA -0.224 4.120 4.340 0.006 0.000 0.210 263 L C 2.755 179.299 176.870 -0.544 0.000 1.073 263 L CA 2.275 56.854 54.840 -0.434 0.000 0.748 263 L CB -1.185 40.398 42.059 -0.794 0.000 0.891 263 L HN 0.550 nan 8.230 nan 0.000 0.431 264 S N -1.209 114.090 115.700 -0.668 0.000 2.383 264 S HA -0.269 4.204 4.470 0.006 0.000 0.229 264 S C 1.891 176.261 174.600 -0.384 0.000 1.030 264 S CA 1.707 59.664 58.200 -0.404 0.000 1.002 264 S CB -0.363 62.747 63.200 -0.150 0.000 0.829 264 S HN 0.746 nan 8.310 nan 0.000 0.467 265 Q N -0.392 119.213 119.800 -0.324 0.000 2.378 265 Q HA 0.170 4.513 4.340 0.006 0.000 0.205 265 Q C 2.037 177.929 176.000 -0.179 0.000 0.954 265 Q CA 0.887 56.489 55.803 -0.334 0.000 0.901 265 Q CB -0.126 28.624 28.738 0.020 0.000 0.981 265 Q HN 0.640 nan 8.270 nan 0.000 0.483 266 M N -0.172 119.338 119.600 -0.150 0.000 2.506 266 M HA 0.004 4.487 4.480 0.006 0.000 0.260 266 M C 1.077 177.328 176.300 -0.081 0.000 1.104 266 M CA 0.948 56.213 55.300 -0.058 0.000 1.112 266 M CB 0.386 32.955 32.600 -0.051 0.000 1.401 266 M HN 0.111 nan 8.290 nan 0.000 0.473 267 L N -1.031 120.082 121.223 -0.184 0.000 2.965 267 L HA 0.218 4.562 4.340 0.006 0.000 0.254 267 L C -0.186 176.714 176.870 0.050 0.000 1.220 267 L CA -0.417 54.315 54.840 -0.181 0.000 1.023 267 L CB -0.572 41.298 42.059 -0.315 0.000 1.355 267 L HN 0.193 nan 8.230 nan 0.000 0.545 268 H N -1.148 117.997 119.070 0.124 0.000 3.034 268 H HA -0.080 4.479 4.556 0.006 0.000 0.324 268 H C 0.651 176.015 175.328 0.059 0.000 1.015 268 H CA 0.469 56.568 56.048 0.085 0.000 1.429 268 H CB 0.720 30.517 29.762 0.059 0.000 1.429 268 H HN 0.109 nan 8.280 nan 0.000 0.585 269 Y N 0.750 121.118 120.300 0.113 0.000 2.145 269 Y HA -0.204 4.350 4.550 0.006 0.000 0.286 269 Y C 1.531 176.810 175.900 -1.035 0.000 1.145 269 Y CA 0.759 58.672 58.100 -0.312 0.000 1.148 269 Y CB 0.278 38.682 38.460 -0.092 0.000 0.981 269 Y HN 0.648 nan 8.280 nan 0.000 0.507 270 D N 0.557 120.599 120.400 -0.596 0.000 2.346 270 D HA 0.008 4.652 4.640 0.006 0.000 0.260 270 D C -1.972 174.117 176.300 -0.352 0.000 1.252 270 D CA -1.831 51.711 54.000 -0.763 0.000 0.895 270 D CB 1.208 41.840 40.800 -0.280 0.000 1.097 270 D HN 0.056 nan 8.370 nan 0.000 0.489 271 P HA -0.108 nan 4.420 nan 0.000 0.218 271 P C 0.781 178.090 177.300 0.015 0.000 1.148 271 P CA 0.924 63.992 63.100 -0.052 0.000 0.822 271 P CB 0.305 32.033 31.700 0.046 0.000 0.784 272 N N -1.403 117.304 118.700 0.012 0.000 2.494 272 N HA -0.059 4.685 4.740 0.006 0.000 0.182 272 N C 1.218 176.736 175.510 0.013 0.000 1.076 272 N CA 0.730 53.800 53.050 0.032 0.000 0.908 272 N CB -0.090 38.426 38.487 0.049 0.000 0.967 272 N HN -0.135 nan 8.380 nan 0.000 0.449 273 K N -0.120 120.264 120.400 -0.027 0.000 2.353 273 K HA 0.200 4.523 4.320 0.006 0.000 0.195 273 K C 0.026 176.644 176.600 0.031 0.000 1.031 273 K CA -0.071 56.166 56.287 -0.083 0.000 1.079 273 K CB 0.333 32.687 32.500 -0.243 0.000 0.857 273 K HN 0.042 nan 8.250 nan 0.000 0.535 274 R N 1.173 121.754 120.500 0.135 0.000 2.537 274 R HA 0.113 4.456 4.340 0.006 0.000 0.280 274 R C 0.011 176.438 176.300 0.211 0.000 1.058 274 R CA -0.081 56.175 56.100 0.260 0.000 1.057 274 R CB 0.189 30.607 30.300 0.198 0.000 0.973 274 R HN 0.123 nan 8.270 nan 0.000 0.438 275 I N 3.178 123.886 120.570 0.230 0.000 2.813 275 I HA -0.078 4.096 4.170 0.006 0.000 0.287 275 I C 0.367 176.576 176.117 0.154 0.000 1.196 275 I CA 0.464 61.871 61.300 0.178 0.000 1.421 275 I CB 0.767 38.873 38.000 0.176 0.000 1.365 275 I HN 0.804 nan 8.210 nan 0.000 0.591 276 S N 5.708 121.492 115.700 0.140 0.000 2.669 276 S HA 0.464 4.937 4.470 0.006 0.000 0.270 276 S C 0.990 175.675 174.600 0.141 0.000 1.225 276 S CA -0.199 58.086 58.200 0.143 0.000 0.991 276 S CB 1.589 64.861 63.200 0.120 0.000 0.987 276 S HN 0.810 nan 8.310 nan 0.000 0.552 277 A N 1.119 124.030 122.820 0.152 0.000 1.898 277 A HA -0.032 4.291 4.320 0.006 0.000 0.216 277 A C 2.194 179.803 177.584 0.042 0.000 1.181 277 A CA 1.464 53.551 52.037 0.083 0.000 0.620 277 A CB -0.908 18.115 19.000 0.039 0.000 0.819 277 A HN 0.890 nan 8.150 nan 0.000 0.442 278 K N -0.461 119.970 120.400 0.051 0.000 2.057 278 K HA -0.085 4.238 4.320 0.006 0.000 0.207 278 K C 2.251 178.893 176.600 0.069 0.000 1.049 278 K CA 1.197 57.506 56.287 0.037 0.000 0.931 278 K CB -0.290 32.237 32.500 0.044 0.000 0.714 278 K HN 0.443 nan 8.250 nan 0.000 0.440 279 A N 0.984 123.861 122.820 0.095 0.000 1.969 279 A HA -0.052 4.272 4.320 0.006 0.000 0.218 279 A C 2.240 179.929 177.584 0.176 0.000 1.169 279 A CA 1.627 53.737 52.037 0.122 0.000 0.635 279 A CB -0.492 18.579 19.000 0.119 0.000 0.810 279 A HN 0.347 nan 8.150 nan 0.000 0.445 280 A N -0.260 122.668 122.820 0.180 0.000 2.015 280 A HA 0.047 4.370 4.320 0.006 0.000 0.219 280 A C 2.025 179.825 177.584 0.361 0.000 1.163 280 A CA 1.200 53.396 52.037 0.265 0.000 0.646 280 A CB -0.515 18.608 19.000 0.204 0.000 0.806 280 A HN 0.470 nan 8.150 nan 0.000 0.448 281 L N -1.055 120.274 121.223 0.176 0.000 2.201 281 L HA -0.131 4.213 4.340 0.006 0.000 0.212 281 L C 2.630 179.706 176.870 0.343 0.000 1.105 281 L CA 0.879 55.788 54.840 0.114 0.000 0.775 281 L CB -0.274 41.728 42.059 -0.095 0.000 0.913 281 L HN 0.421 nan 8.230 nan 0.000 0.440 282 A N -2.241 120.752 122.820 0.287 0.000 2.251 282 A HA -0.038 4.286 4.320 0.006 0.000 0.209 282 A C 0.876 178.637 177.584 0.294 0.000 1.187 282 A CA -0.140 52.047 52.037 0.251 0.000 0.823 282 A CB -0.590 18.502 19.000 0.153 0.000 0.846 282 A HN 0.290 nan 8.150 nan 0.000 0.486 283 H N 0.709 119.968 119.070 0.315 0.000 2.815 283 H HA 0.121 4.680 4.556 0.006 0.000 0.350 283 H C -1.831 173.613 175.328 0.193 0.000 1.080 283 H CA -1.281 54.904 56.048 0.228 0.000 1.433 283 H CB 1.198 31.082 29.762 0.204 0.000 1.432 283 H HN 0.002 nan 8.280 nan 0.000 0.592 284 P HA -0.154 nan 4.420 nan 0.000 0.219 284 P C 1.437 178.863 177.300 0.210 0.000 1.146 284 P CA 0.950 64.112 63.100 0.103 0.000 0.808 284 P CB -0.256 31.420 31.700 -0.039 0.000 0.779 285 F N -0.858 119.221 119.950 0.214 0.000 2.287 285 F HA -0.184 4.347 4.527 0.006 0.000 0.301 285 F C 1.194 176.791 175.800 -0.339 0.000 1.069 285 F CA 1.261 59.146 58.000 -0.193 0.000 1.372 285 F CB -0.243 38.451 39.000 -0.510 0.000 1.056 285 F HN -0.179 nan 8.300 nan 0.000 0.523 286 F N -0.184 119.781 119.950 0.025 0.000 2.727 286 F HA 0.076 4.607 4.527 0.006 0.000 0.302 286 F C 2.242 177.936 175.800 -0.176 0.000 1.097 286 F CA -0.008 57.900 58.000 -0.154 0.000 1.330 286 F CB -1.009 38.011 39.000 0.033 0.000 1.084 286 F HN 0.035 nan 8.300 nan 0.000 0.578 287 Q N 1.478 121.297 119.800 0.031 0.000 2.096 287 Q HA -0.239 4.105 4.340 0.006 0.000 0.208 287 Q C 0.744 176.702 176.000 -0.071 0.000 0.993 287 Q CA 2.234 58.032 55.803 -0.008 0.000 0.862 287 Q CB -0.342 28.393 28.738 -0.005 0.000 0.915 287 Q HN 0.491 nan 8.270 nan 0.000 0.416 288 D N -0.138 120.192 120.400 -0.116 0.000 2.587 288 D HA 0.045 4.688 4.640 0.006 0.000 0.233 288 D C 0.205 176.405 176.300 -0.167 0.000 1.213 288 D CA -0.321 53.603 54.000 -0.127 0.000 0.827 288 D CB -0.307 40.426 40.800 -0.112 0.000 1.006 288 D HN -0.011 nan 8.370 nan 0.000 0.490 289 V N 1.314 121.103 119.914 -0.208 0.000 2.740 289 V HA 0.367 4.491 4.120 0.006 0.000 0.303 289 V C 0.418 176.379 176.094 -0.221 0.000 1.054 289 V CA 0.666 62.812 62.300 -0.257 0.000 1.106 289 V CB 0.830 32.387 31.823 -0.442 0.000 0.957 289 V HN 0.608 nan 8.190 nan 0.000 0.486 290 T N 3.364 117.814 114.554 -0.173 0.000 2.773 290 T HA 0.491 4.845 4.350 0.006 0.000 0.278 290 T C -0.507 174.131 174.700 -0.104 0.000 1.011 290 T CA -0.848 61.177 62.100 -0.125 0.000 1.014 290 T CB 1.653 70.464 68.868 -0.095 0.000 1.293 290 T HN 0.652 nan 8.240 nan 0.000 0.554 291 K N 1.998 122.355 120.400 -0.072 0.000 2.624 291 K HA 0.404 4.727 4.320 0.006 0.000 0.200 291 K C -2.597 173.974 176.600 -0.049 0.000 1.036 291 K CA -1.702 54.555 56.287 -0.049 0.000 1.029 291 K CB 0.410 32.896 32.500 -0.023 0.000 1.317 291 K HN 0.436 nan 8.250 nan 0.000 0.555 292 P HA 0.051 nan 4.420 nan 0.000 0.274 292 P C -0.625 176.648 177.300 -0.044 0.000 1.246 292 P CA -0.654 62.412 63.100 -0.057 0.000 0.795 292 P CB 0.723 32.380 31.700 -0.073 0.000 1.006 293 V N -1.952 117.952 119.914 -0.018 0.000 2.547 293 V HA 0.692 4.816 4.120 0.006 0.000 0.299 293 V C -2.230 173.878 176.094 0.024 0.000 1.040 293 V CA -2.027 60.273 62.300 -0.001 0.000 0.913 293 V CB 0.852 32.679 31.823 0.006 0.000 0.992 293 V HN 0.480 nan 8.190 nan 0.000 0.449 294 P HA 0.348 nan 4.420 nan 0.000 0.280 294 P C -1.306 176.089 177.300 0.158 0.000 1.272 294 P CA -0.244 62.928 63.100 0.120 0.000 0.819 294 P CB 0.682 32.393 31.700 0.018 0.000 1.122 295 H N 0.558 119.733 119.070 0.174 0.000 2.690 295 H HA 0.476 5.035 4.556 0.006 0.000 0.289 295 H C -0.772 174.673 175.328 0.196 0.000 1.089 295 H CA -0.342 55.788 56.048 0.137 0.000 1.299 295 H CB -0.484 29.343 29.762 0.108 0.000 1.405 295 H HN 0.152 nan 8.280 nan 0.000 0.463 296 L N 5.695 126.831 121.223 -0.144 0.000 2.329 296 L HA 0.508 4.851 4.340 0.006 0.000 0.279 296 L C 0.087 176.877 176.870 -0.134 0.000 1.014 296 L CA -0.827 53.998 54.840 -0.026 0.000 0.814 296 L CB 1.844 43.888 42.059 -0.026 0.000 1.257 296 L HN 0.593 nan 8.230 nan 0.000 0.424 297 R N 3.790 124.292 120.500 0.005 0.000 2.247 297 R HA 0.534 4.878 4.340 0.006 0.000 0.329 297 R C -0.614 175.707 176.300 0.035 0.000 1.014 297 R CA -0.404 55.702 56.100 0.009 0.000 0.907 297 R CB 0.943 31.284 30.300 0.068 0.000 1.146 297 R HN 0.514 nan 8.270 nan 0.000 0.499 298 L N 0.000 121.227 121.223 0.007 0.000 2.949 298 L HA 0.000 4.344 4.340 0.006 0.000 0.249 298 L CA 0.000 54.862 54.840 0.037 0.000 0.813 298 L CB 0.000 42.042 42.059 -0.028 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502