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 3mka_1_D DATA FIRST_RESID 3 DATA SEQUENCE FPYFISPEQA MRERSELARK GIARAKSVVA LAYAGGVLFV AENPSRSLQK DATA SEQUENCE ISELYDRVGF AAAGKFNEFD NLRRGGIQFA DTRGYAYDRR DVTGRQLANV DATA SEQUENCE YAQTLGTIFT EQAKPYEVEL CVAEVAHYGE TKRPELYRIT YDGSIADEPH DATA SEQUENCE FVVMGGTTEP IANALKESYA ENASLTDALR IAVAALRAGS XXXXXXXXXX DATA SEQUENCE LGVASLEVAV LDANRPRRAF RRITGSALQA LL 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.530 175.800 -0.451 0.000 0.967 3 F CA 0.000 57.852 58.000 -0.246 0.000 1.383 3 F CB 0.000 38.952 39.000 -0.080 0.000 1.145 4 P HA 0.146 nan 4.420 nan 0.000 0.255 4 P C -0.567 176.004 177.300 -1.214 0.000 1.248 4 P CA 0.535 63.135 63.100 -0.834 0.000 0.807 4 P CB -0.035 31.309 31.700 -0.594 0.000 1.150 5 Y N -0.214 119.527 120.300 -0.931 0.000 2.480 5 Y HA 0.279 4.829 4.550 0.000 0.000 0.338 5 Y C 0.613 175.966 175.900 -0.912 0.000 1.220 5 Y CA -0.388 57.222 58.100 -0.816 0.000 1.430 5 Y CB 0.111 38.142 38.460 -0.716 0.000 1.311 5 Y HN -0.200 nan 8.280 nan 0.000 0.575 6 F N 1.902 121.862 119.950 0.017 0.000 2.563 6 F HA 0.460 4.986 4.527 -0.000 0.000 0.316 6 F C 0.223 176.050 175.800 0.045 0.000 1.076 6 F CA -1.643 56.381 58.000 0.040 0.000 0.921 6 F CB 1.103 40.119 39.000 0.028 0.000 1.209 6 F HN 0.335 nan 8.300 nan 0.000 0.462 7 I N -0.522 120.191 120.570 0.239 0.000 3.112 7 I HA 0.229 4.399 4.170 -0.000 0.000 0.284 7 I C 0.394 176.586 176.117 0.126 0.000 1.227 7 I CA -0.175 61.212 61.300 0.146 0.000 1.369 7 I CB 0.653 38.724 38.000 0.119 0.000 1.376 7 I HN 0.530 nan 8.210 nan 0.000 0.608 8 S N 4.553 120.302 115.700 0.081 0.000 2.474 8 S HA 0.340 4.810 4.470 -0.000 0.000 0.276 8 S C -1.117 173.514 174.600 0.050 0.000 1.227 8 S CA -1.453 56.785 58.200 0.063 0.000 1.050 8 S CB 0.728 63.955 63.200 0.046 0.000 0.939 8 S HN 0.621 nan 8.310 nan 0.000 0.490 9 P HA -0.127 nan 4.420 nan 0.000 0.216 9 P C 1.181 178.504 177.300 0.040 0.000 1.153 9 P CA 0.962 64.083 63.100 0.034 0.000 0.848 9 P CB 0.133 31.847 31.700 0.023 0.000 0.787 10 E N 0.624 120.848 120.200 0.040 0.000 2.072 10 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 10 E C 2.252 178.879 176.600 0.045 0.000 0.985 10 E CA 1.091 57.519 56.400 0.046 0.000 0.801 10 E CB -0.184 29.540 29.700 0.039 0.000 0.750 10 E HN 0.320 nan 8.360 nan 0.000 0.452 11 Q N -0.332 119.490 119.800 0.037 0.000 2.297 11 Q HA -0.019 4.321 4.340 -0.000 0.000 0.204 11 Q C 1.811 177.827 176.000 0.026 0.000 0.962 11 Q CA 1.230 57.052 55.803 0.031 0.000 0.879 11 Q CB -0.000 28.754 28.738 0.027 0.000 0.947 11 Q HN 0.214 nan 8.270 nan 0.000 0.462 12 A N 0.834 123.667 122.820 0.023 0.000 1.878 12 A HA -0.021 4.299 4.320 -0.000 0.000 0.213 12 A C 2.067 179.649 177.584 -0.003 0.000 1.192 12 A CA 1.048 53.084 52.037 -0.002 0.000 0.619 12 A CB -0.515 18.479 19.000 -0.011 0.000 0.837 12 A HN 0.412 nan 8.150 nan 0.000 0.446 13 M N 0.232 119.857 119.600 0.043 0.000 2.163 13 M HA -0.248 4.232 4.480 -0.000 0.000 0.258 13 M C 2.204 178.597 176.300 0.156 0.000 1.071 13 M CA 2.514 57.890 55.300 0.126 0.000 1.093 13 M CB -0.489 32.203 32.600 0.153 0.000 1.285 13 M HN 0.480 nan 8.290 nan 0.000 0.420 14 R N -0.214 120.353 120.500 0.111 0.000 2.096 14 R HA -0.218 4.122 4.340 -0.000 0.000 0.240 14 R C 1.983 178.328 176.300 0.075 0.000 1.139 14 R CA 2.339 58.498 56.100 0.097 0.000 0.952 14 R CB -0.549 29.790 30.300 0.066 0.000 0.854 14 R HN 0.607 nan 8.270 nan 0.000 0.436 15 E N -0.200 120.024 120.200 0.040 0.000 2.072 15 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 15 E C 2.308 178.906 176.600 -0.003 0.000 0.985 15 E CA 1.019 57.427 56.400 0.014 0.000 0.801 15 E CB -0.067 29.632 29.700 -0.001 0.000 0.750 15 E HN 0.404 nan 8.360 nan 0.000 0.452 16 R N 0.606 121.091 120.500 -0.025 0.000 2.062 16 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 16 R C 2.670 178.993 176.300 0.038 0.000 1.136 16 R CA 1.316 57.362 56.100 -0.089 0.000 0.948 16 R CB -0.433 29.648 30.300 -0.365 0.000 0.845 16 R HN 0.009 nan 8.270 nan 0.000 0.430 17 S N 0.507 116.343 115.700 0.227 0.000 2.372 17 S HA -0.209 4.261 4.470 -0.000 0.000 0.227 17 S C 1.814 176.404 174.600 -0.017 0.000 1.044 17 S CA 1.456 59.815 58.200 0.264 0.000 1.050 17 S CB -0.118 63.286 63.200 0.340 0.000 0.901 17 S HN 0.241 nan 8.310 nan 0.000 0.447 18 E N 0.916 121.126 120.200 0.015 0.000 2.028 18 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 18 E C 2.188 178.752 176.600 -0.059 0.000 0.988 18 E CA 0.983 57.376 56.400 -0.013 0.000 0.799 18 E CB -0.868 28.838 29.700 0.010 0.000 0.755 18 E HN 0.551 nan 8.360 nan 0.000 0.447 19 L N 0.636 121.826 121.223 -0.055 0.000 2.021 19 L HA -0.306 4.034 4.340 -0.000 0.000 0.215 19 L C 2.316 179.125 176.870 -0.103 0.000 1.074 19 L CA 1.930 56.734 54.840 -0.060 0.000 0.760 19 L CB -0.313 41.716 42.059 -0.050 0.000 0.889 19 L HN 0.098 nan 8.230 nan 0.000 0.433 20 A N -0.415 122.280 122.820 -0.208 0.000 1.835 20 A HA -0.282 4.038 4.320 -0.000 0.000 0.215 20 A C 2.378 179.794 177.584 -0.280 0.000 1.199 20 A CA 1.850 53.680 52.037 -0.345 0.000 0.615 20 A CB -0.806 17.628 19.000 -0.943 0.000 0.838 20 A HN 0.471 nan 8.150 nan 0.000 0.444 21 R N -0.194 120.112 120.500 -0.323 0.000 2.140 21 R HA -0.236 4.104 4.340 -0.000 0.000 0.250 21 R C 2.199 178.488 176.300 -0.018 0.000 1.150 21 R CA 2.252 58.306 56.100 -0.077 0.000 0.966 21 R CB -0.269 30.034 30.300 0.005 0.000 0.869 21 R HN 0.574 nan 8.270 nan 0.000 0.445 22 K N -1.243 119.139 120.400 -0.030 0.000 2.025 22 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 22 K C 2.067 178.669 176.600 0.002 0.000 1.049 22 K CA 1.318 57.601 56.287 -0.006 0.000 0.933 22 K CB -0.350 32.145 32.500 -0.008 0.000 0.714 22 K HN 0.349 nan 8.250 nan 0.000 0.438 23 G N 1.490 110.285 108.800 -0.007 0.000 2.446 23 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.217 23 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.217 23 G C 1.503 176.423 174.900 0.035 0.000 1.168 23 G CA 1.035 46.142 45.100 0.010 0.000 0.771 23 G HN 0.138 nan 8.290 nan 0.000 0.551 24 I N 1.488 122.083 120.570 0.042 0.000 2.076 24 I HA -0.210 3.960 4.170 -0.000 0.000 0.237 24 I C 3.345 179.496 176.117 0.055 0.000 1.059 24 I CA 1.168 62.508 61.300 0.068 0.000 1.317 24 I CB -0.477 37.582 38.000 0.098 0.000 1.037 24 I HN 0.242 nan 8.210 nan 0.000 0.398 25 A N 0.651 123.500 122.820 0.048 0.000 2.009 25 A HA -0.305 4.015 4.320 -0.000 0.000 0.222 25 A C 2.349 179.954 177.584 0.034 0.000 1.175 25 A CA 2.315 54.376 52.037 0.040 0.000 0.651 25 A CB -0.886 18.134 19.000 0.034 0.000 0.815 25 A HN 0.515 nan 8.150 nan 0.000 0.459 26 R N -0.881 119.639 120.500 0.033 0.000 2.310 26 R HA 0.368 4.708 4.340 -0.000 0.000 0.202 26 R C 0.560 176.884 176.300 0.039 0.000 0.933 26 R CA 0.640 56.758 56.100 0.030 0.000 1.054 26 R CB -0.221 30.093 30.300 0.024 0.000 0.985 26 R HN 0.476 nan 8.270 nan 0.000 0.489 27 A N 0.869 123.719 122.820 0.050 0.000 2.288 27 A HA 0.469 4.789 4.320 -0.000 0.000 0.328 27 A C -0.760 176.858 177.584 0.056 0.000 1.123 27 A CA -0.893 51.182 52.037 0.064 0.000 0.861 27 A CB 0.753 19.809 19.000 0.094 0.000 1.272 27 A HN 0.291 nan 8.150 nan 0.000 0.490 28 K N 0.364 120.802 120.400 0.063 0.000 2.344 28 K HA 0.358 4.678 4.320 -0.000 0.000 0.260 28 K C -0.036 176.586 176.600 0.038 0.000 0.988 28 K CA 0.365 56.682 56.287 0.050 0.000 0.909 28 K CB 0.130 32.666 32.500 0.059 0.000 0.968 28 K HN 0.426 nan 8.250 nan 0.000 0.505 29 S N -0.105 115.611 115.700 0.028 0.000 2.621 29 S HA 0.661 5.131 4.470 -0.000 0.000 0.302 29 S C -0.941 173.670 174.600 0.018 0.000 1.093 29 S CA -0.986 57.225 58.200 0.020 0.000 1.017 29 S CB 1.397 64.608 63.200 0.019 0.000 1.077 29 S HN 0.320 nan 8.310 nan 0.000 0.517 30 V N 1.754 121.676 119.914 0.013 0.000 2.841 30 V HA 0.750 4.870 4.120 -0.000 0.000 0.310 30 V C -0.687 175.435 176.094 0.048 0.000 1.090 30 V CA -0.936 61.381 62.300 0.028 0.000 0.930 30 V CB 1.506 33.327 31.823 -0.003 0.000 1.014 30 V HN 0.754 nan 8.190 nan 0.000 0.425 31 V N 0.131 120.089 119.914 0.073 0.000 2.735 31 V HA 1.064 5.184 4.120 -0.000 0.000 0.310 31 V C -0.202 175.938 176.094 0.077 0.000 1.061 31 V CA -0.827 61.514 62.300 0.068 0.000 0.913 31 V CB 1.662 33.503 31.823 0.029 0.000 1.005 31 V HN 1.489 nan 8.190 nan 0.000 0.428 32 A N 5.031 127.876 122.820 0.042 0.000 2.381 32 A HA 0.951 5.271 4.320 -0.000 0.000 0.299 32 A C -1.119 176.436 177.584 -0.050 0.000 1.049 32 A CA -0.586 51.383 52.037 -0.115 0.000 0.715 32 A CB 1.403 20.321 19.000 -0.137 0.000 1.222 32 A HN 1.922 nan 8.150 nan 0.000 0.428 33 L N -0.037 121.152 121.223 -0.055 0.000 2.434 33 L HA 0.966 5.306 4.340 -0.000 0.000 0.260 33 L C 0.079 177.028 176.870 0.131 0.000 0.983 33 L CA -1.131 53.760 54.840 0.084 0.000 0.820 33 L CB 0.899 43.071 42.059 0.189 0.000 1.361 33 L HN 0.903 nan 8.230 nan 0.000 0.410 34 A N 1.704 124.627 122.820 0.171 0.000 2.407 34 A HA 0.671 4.991 4.320 -0.000 0.000 0.248 34 A C -0.728 177.059 177.584 0.340 0.000 1.082 34 A CA 0.329 52.468 52.037 0.169 0.000 0.785 34 A CB -0.084 18.991 19.000 0.125 0.000 1.020 34 A HN 1.342 nan 8.150 nan 0.000 0.489 35 Y N -2.457 117.899 120.300 0.093 0.000 2.725 35 Y HA 0.596 5.146 4.550 -0.000 0.000 0.333 35 Y C 0.771 176.689 175.900 0.029 0.000 1.242 35 Y CA -0.382 57.754 58.100 0.061 0.000 1.059 35 Y CB 0.711 39.193 38.460 0.036 0.000 1.306 35 Y HN 0.745 nan 8.280 nan 0.000 0.454 36 A N 1.116 124.044 122.820 0.179 0.000 1.940 36 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 36 A C 1.989 179.465 177.584 -0.179 0.000 1.176 36 A CA 2.177 54.230 52.037 0.027 0.000 0.631 36 A CB -1.668 17.404 19.000 0.120 0.000 0.814 36 A HN 1.372 nan 8.150 nan 0.000 0.446 37 G N -1.991 106.643 108.800 -0.276 0.000 2.470 37 G HA2 0.309 4.268 3.960 -0.000 0.000 0.220 37 G HA3 0.309 4.268 3.960 -0.000 0.000 0.220 37 G C 1.099 175.464 174.900 -0.890 0.000 1.121 37 G CA 1.220 46.139 45.100 -0.303 0.000 0.766 37 G HN 1.627 nan 8.290 nan 0.000 0.553 38 G N -1.679 106.247 108.800 -1.457 0.000 2.145 38 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.203 38 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.203 38 G C -0.828 173.679 174.900 -0.656 0.000 1.096 38 G CA -0.085 44.581 45.100 -0.723 0.000 1.282 38 G HN 0.729 nan 8.290 nan 0.000 0.474 39 V N 1.360 121.103 119.914 -0.285 0.000 2.540 39 V HA 0.736 4.856 4.120 -0.000 0.000 0.302 39 V C -0.505 175.612 176.094 0.039 0.000 1.035 39 V CA -0.506 61.728 62.300 -0.110 0.000 0.873 39 V CB 1.466 33.177 31.823 -0.187 0.000 0.992 39 V HN 0.932 nan 8.190 nan 0.000 0.428 40 L N 5.136 126.387 121.223 0.047 0.000 2.317 40 L HA 0.721 5.061 4.340 -0.000 0.000 0.281 40 L C -1.332 175.370 176.870 -0.280 0.000 1.024 40 L CA 0.115 54.948 54.840 -0.012 0.000 0.810 40 L CB 1.364 43.434 42.059 0.017 0.000 1.240 40 L HN 0.455 nan 8.230 nan 0.000 0.427 41 F N 4.763 124.774 119.950 0.102 0.000 2.427 41 F HA 0.645 5.172 4.527 -0.000 0.000 0.348 41 F C -0.430 175.398 175.800 0.047 0.000 1.125 41 F CA -0.645 57.404 58.000 0.081 0.000 0.989 41 F CB 1.966 41.035 39.000 0.115 0.000 1.165 41 F HN 0.132 nan 8.300 nan 0.000 0.442 42 V N 2.890 122.919 119.914 0.191 0.000 2.638 42 V HA 0.908 5.028 4.120 -0.000 0.000 0.306 42 V C -0.583 175.572 176.094 0.101 0.000 1.052 42 V CA -0.879 61.491 62.300 0.116 0.000 0.885 42 V CB 1.589 33.445 31.823 0.054 0.000 0.999 42 V HN 0.858 nan 8.190 nan 0.000 0.424 43 A N 3.455 126.325 122.820 0.084 0.000 2.486 43 A HA 0.800 5.120 4.320 -0.000 0.000 0.300 43 A C -0.491 177.123 177.584 0.049 0.000 1.048 43 A CA -0.780 51.293 52.037 0.060 0.000 0.696 43 A CB 1.345 20.379 19.000 0.056 0.000 1.278 43 A HN 0.953 nan 8.150 nan 0.000 0.405 44 E N 1.865 122.088 120.200 0.038 0.000 2.257 44 E HA 0.390 4.740 4.350 -0.000 0.000 0.278 44 E C -0.740 175.885 176.600 0.041 0.000 1.049 44 E CA -0.561 55.859 56.400 0.034 0.000 0.876 44 E CB 0.803 30.519 29.700 0.027 0.000 1.035 44 E HN 0.402 nan 8.360 nan 0.000 0.419 45 N N 4.670 123.394 118.700 0.040 0.000 2.571 45 N HA 0.180 4.920 4.740 -0.000 0.000 0.286 45 N C -2.357 173.171 175.510 0.029 0.000 1.138 45 N CA -1.941 51.135 53.050 0.044 0.000 0.859 45 N CB 1.879 40.403 38.487 0.061 0.000 1.414 45 N HN 0.173 nan 8.380 nan 0.000 0.529 46 P HA -0.055 nan 4.420 nan 0.000 0.216 46 P C 0.470 177.772 177.300 0.003 0.000 1.153 46 P CA 0.851 63.956 63.100 0.010 0.000 0.844 46 P CB 0.230 31.933 31.700 0.004 0.000 0.787 47 S N -0.851 114.846 115.700 -0.006 0.000 2.579 47 S HA 0.084 4.554 4.470 -0.000 0.000 0.275 47 S C 1.215 175.812 174.600 -0.004 0.000 1.345 47 S CA -0.323 57.865 58.200 -0.020 0.000 1.031 47 S CB 0.521 63.686 63.200 -0.058 0.000 0.892 47 S HN -0.091 nan 8.310 nan 0.000 0.529 48 R N 1.549 122.045 120.500 -0.007 0.000 2.335 48 R HA 0.292 4.632 4.340 -0.000 0.000 0.210 48 R C 1.411 177.718 176.300 0.013 0.000 0.892 48 R CA 0.572 56.678 56.100 0.010 0.000 1.048 48 R CB -0.035 30.271 30.300 0.010 0.000 1.067 48 R HN 0.582 nan 8.270 nan 0.000 0.524 49 S N -0.143 115.551 115.700 -0.010 0.000 2.497 49 S HA 0.276 4.745 4.470 -0.000 0.000 0.218 49 S C 0.124 174.719 174.600 -0.008 0.000 1.023 49 S CA -0.123 58.074 58.200 -0.005 0.000 0.913 49 S CB 0.460 63.644 63.200 -0.027 0.000 0.800 49 S HN 0.146 nan 8.310 nan 0.000 0.505 50 L N 4.014 125.200 121.223 -0.061 0.000 2.262 50 L HA 0.384 4.724 4.340 -0.000 0.000 0.288 50 L C 0.330 177.269 176.870 0.115 0.000 1.035 50 L CA -0.625 54.152 54.840 -0.104 0.000 0.820 50 L CB 0.703 42.462 42.059 -0.499 0.000 1.204 50 L HN 0.275 nan 8.230 nan 0.000 0.424 51 Q N 3.269 123.243 119.800 0.289 0.000 2.354 51 Q HA 0.289 4.629 4.340 -0.000 0.000 0.244 51 Q C -0.559 175.710 176.000 0.450 0.000 0.969 51 Q CA -0.411 55.580 55.803 0.313 0.000 0.885 51 Q CB 1.762 30.666 28.738 0.277 0.000 1.241 51 Q HN 0.602 nan 8.270 nan 0.000 0.461 52 K N 1.243 121.801 120.400 0.264 0.000 2.521 52 K HA 0.385 4.705 4.320 -0.000 0.000 0.213 52 K C -0.270 176.293 176.600 -0.062 0.000 1.223 52 K CA -0.004 56.338 56.287 0.092 0.000 1.013 52 K CB 0.989 33.497 32.500 0.013 0.000 1.017 52 K HN 0.552 nan 8.250 nan 0.000 0.591 53 I N 0.944 121.542 120.570 0.047 0.000 2.466 53 I HA 0.269 4.439 4.170 -0.000 0.000 0.289 53 I C -0.676 175.489 176.117 0.080 0.000 1.026 53 I CA -0.546 60.732 61.300 -0.037 0.000 1.078 53 I CB 2.176 40.176 38.000 -0.001 0.000 1.249 53 I HN -0.128 nan 8.210 nan 0.000 0.429 54 S N 3.407 119.080 115.700 -0.045 0.000 2.638 54 S HA 0.330 4.800 4.470 -0.000 0.000 0.274 54 S C -1.048 173.121 174.600 -0.718 0.000 1.157 54 S CA -0.745 57.276 58.200 -0.297 0.000 0.826 54 S CB 2.462 65.615 63.200 -0.078 0.000 1.139 54 S HN 0.680 nan 8.310 nan 0.000 0.474 55 E N 0.962 120.542 120.200 -1.033 0.000 2.283 55 E HA 0.384 4.734 4.350 -0.000 0.000 0.278 55 E C -0.140 176.302 176.600 -0.263 0.000 1.027 55 E CA -0.356 55.584 56.400 -0.768 0.000 0.843 55 E CB 0.495 29.798 29.700 -0.661 0.000 1.062 55 E HN 0.542 nan 8.360 nan 0.000 0.401 56 L N 3.403 124.585 121.223 -0.069 0.000 2.347 56 L HA 0.238 4.577 4.340 -0.000 0.000 0.196 56 L C 0.217 177.207 176.870 0.199 0.000 1.072 56 L CA 0.135 55.001 54.840 0.044 0.000 0.817 56 L CB 0.261 42.390 42.059 0.116 0.000 1.029 56 L HN 0.610 nan 8.230 nan 0.000 0.478 57 Y N -0.664 119.651 120.300 0.025 0.000 2.889 57 Y HA 0.166 4.716 4.550 -0.000 0.000 0.317 57 Y C 0.706 176.650 175.900 0.074 0.000 1.414 57 Y CA -1.122 57.008 58.100 0.050 0.000 1.091 57 Y CB 0.523 39.026 38.460 0.072 0.000 1.358 57 Y HN -0.077 nan 8.280 nan 0.000 0.487 58 D N 0.351 120.622 120.400 -0.215 0.000 2.177 58 D HA -0.186 4.454 4.640 -0.000 0.000 0.189 58 D C 0.819 177.161 176.300 0.070 0.000 1.002 58 D CA 1.931 55.879 54.000 -0.086 0.000 0.845 58 D CB 0.066 40.820 40.800 -0.076 0.000 0.960 58 D HN 0.386 nan 8.370 nan 0.000 0.447 59 R N -0.139 120.422 120.500 0.102 0.000 2.613 59 R HA 0.287 4.627 4.340 -0.000 0.000 0.361 59 R C -0.543 175.841 176.300 0.139 0.000 1.072 59 R CA -0.059 56.086 56.100 0.075 0.000 1.089 59 R CB 1.482 31.720 30.300 -0.102 0.000 1.343 59 R HN -0.004 nan 8.270 nan 0.000 0.571 60 V N 0.444 120.478 119.914 0.200 0.000 2.483 60 V HA 0.562 4.682 4.120 -0.000 0.000 0.297 60 V C 0.294 176.527 176.094 0.232 0.000 1.027 60 V CA -0.891 61.547 62.300 0.230 0.000 0.855 60 V CB 1.828 33.794 31.823 0.239 0.000 0.995 60 V HN 0.335 nan 8.190 nan 0.000 0.424 61 G N 2.807 111.785 108.800 0.297 0.000 2.489 61 G HA2 0.752 4.712 3.960 -0.000 0.000 0.327 61 G HA3 0.752 4.712 3.960 -0.000 0.000 0.327 61 G C -1.683 173.349 174.900 0.220 0.000 1.189 61 G CA -0.565 44.677 45.100 0.237 0.000 0.962 61 G HN 0.537 nan 8.290 nan 0.000 0.486 62 F N 0.712 120.533 119.950 -0.215 0.000 2.556 62 F HA 0.739 5.266 4.527 -0.000 0.000 0.314 62 F C -0.317 175.245 175.800 -0.396 0.000 1.106 62 F CA -0.803 57.077 58.000 -0.201 0.000 0.911 62 F CB 2.163 41.094 39.000 -0.115 0.000 1.190 62 F HN 0.747 nan 8.300 nan 0.000 0.448 63 A N 4.172 126.458 122.820 -0.889 0.000 2.455 63 A HA 0.964 5.284 4.320 -0.000 0.000 0.300 63 A C -1.727 175.297 177.584 -0.934 0.000 1.040 63 A CA -0.097 51.486 52.037 -0.757 0.000 0.697 63 A CB 1.271 20.081 19.000 -0.317 0.000 1.265 63 A HN 1.586 nan 8.150 nan 0.000 0.407 64 A N 0.532 122.816 122.820 -0.893 0.000 2.566 64 A HA 1.009 5.329 4.320 -0.000 0.000 0.292 64 A C -0.490 176.646 177.584 -0.747 0.000 1.112 64 A CA -0.074 51.429 52.037 -0.890 0.000 0.707 64 A CB 1.500 19.812 19.000 -1.147 0.000 1.302 64 A HN 2.566 nan 8.150 nan 0.000 0.409 65 A N -0.251 122.301 122.820 -0.445 0.000 2.422 65 A HA 0.990 5.310 4.320 -0.000 0.000 0.302 65 A C 0.211 177.828 177.584 0.055 0.000 1.041 65 A CA 0.264 52.202 52.037 -0.165 0.000 0.708 65 A CB 1.219 20.177 19.000 -0.071 0.000 1.257 65 A HN 2.833 nan 8.150 nan 0.000 0.414 66 G N 0.683 109.630 108.800 0.245 0.000 2.288 66 G HA2 0.216 4.176 3.960 -0.000 0.000 0.227 66 G HA3 0.216 4.176 3.960 -0.000 0.000 0.227 66 G C -0.754 174.339 174.900 0.322 0.000 1.339 66 G CA -0.384 44.874 45.100 0.263 0.000 1.057 66 G HN 0.834 nan 8.290 nan 0.000 0.470 67 K N 0.374 120.873 120.400 0.166 0.000 2.349 67 K HA 0.458 4.778 4.320 -0.000 0.000 0.288 67 K C 1.153 177.604 176.600 -0.248 0.000 1.058 67 K CA -0.372 55.918 56.287 0.006 0.000 0.953 67 K CB 0.382 32.831 32.500 -0.085 0.000 0.997 67 K HN 0.399 nan 8.250 nan 0.000 0.477 68 F N 5.156 124.796 119.950 -0.516 0.000 2.025 68 F HA -0.328 4.199 4.527 -0.000 0.000 0.297 68 F C 1.735 177.033 175.800 -0.836 0.000 1.132 68 F CA 2.664 60.012 58.000 -1.087 0.000 1.191 68 F CB -0.524 38.174 39.000 -0.503 0.000 0.963 68 F HN 0.867 nan 8.300 nan 0.000 0.481 69 N N -0.446 118.038 118.700 -0.361 0.000 2.184 69 N HA -0.267 4.473 4.740 -0.000 0.000 0.190 69 N C 1.485 176.737 175.510 -0.430 0.000 1.011 69 N CA 1.996 54.834 53.050 -0.353 0.000 0.867 69 N CB -0.702 37.713 38.487 -0.120 0.000 0.993 69 N HN 0.566 nan 8.380 nan 0.000 0.433 70 E N -0.647 119.268 120.200 -0.475 0.000 2.158 70 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 70 E C 1.169 177.654 176.600 -0.191 0.000 0.982 70 E CA 1.027 57.126 56.400 -0.502 0.000 0.823 70 E CB -0.090 29.097 29.700 -0.855 0.000 0.766 70 E HN 0.745 nan 8.360 nan 0.000 0.468 71 F N -0.454 119.408 119.950 -0.146 0.000 2.754 71 F HA 0.259 4.786 4.527 -0.000 0.000 0.297 71 F C 1.435 177.195 175.800 -0.067 0.000 1.122 71 F CA 0.159 58.158 58.000 -0.002 0.000 1.400 71 F CB -0.336 38.695 39.000 0.053 0.000 1.117 71 F HN -0.169 nan 8.300 nan 0.000 0.587 72 D N 0.788 120.941 120.400 -0.412 0.000 2.117 72 D HA -0.202 4.438 4.640 -0.000 0.000 0.198 72 D C 2.065 178.267 176.300 -0.164 0.000 0.982 72 D CA 1.330 55.101 54.000 -0.382 0.000 0.828 72 D CB -0.356 39.917 40.800 -0.878 0.000 0.967 72 D HN 0.193 nan 8.370 nan 0.000 0.464 73 N N -0.217 118.403 118.700 -0.133 0.000 2.061 73 N HA -0.152 4.588 4.740 -0.000 0.000 0.193 73 N C 1.570 177.122 175.510 0.069 0.000 1.030 73 N CA 0.801 53.848 53.050 -0.005 0.000 0.856 73 N CB -0.151 38.380 38.487 0.073 0.000 1.023 73 N HN 0.191 nan 8.380 nan 0.000 0.424 74 L N 1.462 122.776 121.223 0.151 0.000 2.291 74 L HA 0.026 4.366 4.340 -0.000 0.000 0.214 74 L C 2.451 179.351 176.870 0.051 0.000 1.120 74 L CA 0.914 55.884 54.840 0.216 0.000 0.799 74 L CB -0.838 41.395 42.059 0.290 0.000 0.925 74 L HN 0.163 nan 8.230 nan 0.000 0.446 75 R N -0.447 119.941 120.500 -0.186 0.000 2.057 75 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 75 R C 2.378 178.521 176.300 -0.261 0.000 1.136 75 R CA 1.003 56.749 56.100 -0.590 0.000 0.952 75 R CB 0.004 30.009 30.300 -0.492 0.000 0.848 75 R HN 0.221 nan 8.270 nan 0.000 0.430 76 R N -0.552 119.869 120.500 -0.131 0.000 2.096 76 R HA -0.114 4.226 4.340 -0.000 0.000 0.240 76 R C 2.339 178.615 176.300 -0.039 0.000 1.139 76 R CA 1.573 57.630 56.100 -0.071 0.000 0.952 76 R CB -0.669 29.604 30.300 -0.045 0.000 0.854 76 R HN 0.390 nan 8.270 nan 0.000 0.436 77 G N -0.304 108.489 108.800 -0.012 0.000 2.471 77 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 77 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 77 G C 1.361 176.245 174.900 -0.027 0.000 1.125 77 G CA 0.746 45.845 45.100 -0.002 0.000 0.775 77 G HN 0.470 nan 8.290 nan 0.000 0.548 78 G N 0.707 109.477 108.800 -0.050 0.000 2.453 78 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.215 78 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.215 78 G C 1.676 176.572 174.900 -0.006 0.000 1.147 78 G CA 0.301 45.334 45.100 -0.111 0.000 0.802 78 G HN 0.423 nan 8.290 nan 0.000 0.535 79 I N 0.318 120.873 120.570 -0.026 0.000 2.315 79 I HA -0.185 3.984 4.170 -0.000 0.000 0.248 79 I C 2.973 179.105 176.117 0.025 0.000 1.117 79 I CA 1.010 62.315 61.300 0.008 0.000 1.404 79 I CB -0.087 37.900 38.000 -0.022 0.000 1.071 79 I HN 0.228 nan 8.210 nan 0.000 0.419 80 Q N -0.186 119.625 119.800 0.018 0.000 2.079 80 Q HA -0.223 4.117 4.340 -0.000 0.000 0.200 80 Q C 2.165 178.180 176.000 0.025 0.000 0.974 80 Q CA 1.708 57.520 55.803 0.015 0.000 0.840 80 Q CB -0.218 28.528 28.738 0.013 0.000 0.898 80 Q HN 0.474 nan 8.270 nan 0.000 0.430 81 F N 1.087 120.969 119.950 -0.112 0.000 2.146 81 F HA -0.140 4.387 4.527 -0.000 0.000 0.298 81 F C 2.083 177.792 175.800 -0.152 0.000 1.096 81 F CA 1.234 59.156 58.000 -0.130 0.000 1.275 81 F CB -0.214 38.677 39.000 -0.182 0.000 1.008 81 F HN -0.004 nan 8.300 nan 0.000 0.480 82 A N 0.173 122.960 122.820 -0.054 0.000 1.855 82 A HA -0.168 4.152 4.320 -0.000 0.000 0.215 82 A C 1.986 179.304 177.584 -0.445 0.000 1.191 82 A CA 1.895 53.728 52.037 -0.340 0.000 0.613 82 A CB -1.138 17.707 19.000 -0.257 0.000 0.829 82 A HN 0.411 nan 8.150 nan 0.000 0.442 83 D N -0.408 119.921 120.400 -0.119 0.000 2.116 83 D HA -0.119 4.521 4.640 -0.000 0.000 0.193 83 D C 2.040 178.323 176.300 -0.028 0.000 0.998 83 D CA 2.009 56.043 54.000 0.056 0.000 0.836 83 D CB -0.756 40.089 40.800 0.075 0.000 0.951 83 D HN 0.398 nan 8.370 nan 0.000 0.449 84 T N 0.847 115.334 114.554 -0.111 0.000 2.788 84 T HA -0.104 4.246 4.350 -0.000 0.000 0.268 84 T C 1.862 176.477 174.700 -0.141 0.000 1.044 84 T CA 0.849 62.885 62.100 -0.107 0.000 1.139 84 T CB 0.085 68.865 68.868 -0.147 0.000 0.867 84 T HN 0.119 nan 8.240 nan 0.000 0.454 85 R N 0.545 120.861 120.500 -0.307 0.000 2.119 85 R HA 0.103 4.443 4.340 -0.000 0.000 0.222 85 R C 2.793 179.072 176.300 -0.034 0.000 1.088 85 R CA 0.994 56.967 56.100 -0.212 0.000 0.984 85 R CB -0.841 29.198 30.300 -0.434 0.000 0.884 85 R HN 0.449 nan 8.270 nan 0.000 0.447 86 G N -0.198 108.548 108.800 -0.089 0.000 2.448 86 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 86 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 86 G C 1.252 176.245 174.900 0.154 0.000 1.135 86 G CA 0.197 45.349 45.100 0.086 0.000 0.784 86 G HN 0.286 nan 8.290 nan 0.000 0.543 87 Y N 1.605 121.894 120.300 -0.018 0.000 2.269 87 Y HA 0.286 4.836 4.550 -0.000 0.000 0.294 87 Y C 2.797 178.626 175.900 -0.118 0.000 1.120 87 Y CA 0.886 58.961 58.100 -0.042 0.000 1.159 87 Y CB -0.199 38.231 38.460 -0.051 0.000 1.024 87 Y HN 0.198 nan 8.280 nan 0.000 0.532 88 A N -1.301 121.413 122.820 -0.178 0.000 2.067 88 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 88 A C 0.615 177.744 177.584 -0.759 0.000 1.158 88 A CA 1.317 53.057 52.037 -0.496 0.000 0.661 88 A CB -0.580 18.077 19.000 -0.572 0.000 0.801 88 A HN 0.553 nan 8.150 nan 0.000 0.452 89 Y N -1.873 118.362 120.300 -0.109 0.000 2.443 89 Y HA 0.528 5.078 4.550 -0.000 0.000 0.140 89 Y C -0.045 175.813 175.900 -0.070 0.000 1.476 89 Y CA -0.555 57.493 58.100 -0.087 0.000 1.595 89 Y CB 0.089 38.507 38.460 -0.071 0.000 1.111 89 Y HN 0.146 nan 8.280 nan 0.000 0.340 90 D N -1.346 119.166 120.400 0.187 0.000 2.601 90 D HA 0.360 4.999 4.640 -0.000 0.000 0.230 90 D C 0.334 176.725 176.300 0.152 0.000 1.106 90 D CA -0.513 53.552 54.000 0.109 0.000 0.873 90 D CB 1.596 42.438 40.800 0.069 0.000 1.515 90 D HN 0.258 nan 8.370 nan 0.000 0.468 91 R N 0.855 121.467 120.500 0.187 0.000 2.154 91 R HA -0.169 4.171 4.340 -0.000 0.000 0.248 91 R C 1.375 177.855 176.300 0.299 0.000 1.155 91 R CA 1.080 57.377 56.100 0.328 0.000 0.979 91 R CB -0.101 30.340 30.300 0.235 0.000 0.869 91 R HN 0.229 nan 8.270 nan 0.000 0.452 92 R N 0.728 121.316 120.500 0.145 0.000 2.339 92 R HA -0.030 4.310 4.340 -0.000 0.000 0.199 92 R C 0.750 177.110 176.300 0.099 0.000 1.018 92 R CA 0.828 56.975 56.100 0.078 0.000 1.036 92 R CB 0.075 30.336 30.300 -0.064 0.000 0.899 92 R HN 0.238 nan 8.270 nan 0.000 0.473 93 D N -1.083 119.371 120.400 0.089 0.000 2.367 93 D HA 0.027 4.667 4.640 -0.000 0.000 0.207 93 D C -0.361 175.940 176.300 0.001 0.000 1.034 93 D CA 0.241 54.249 54.000 0.014 0.000 0.861 93 D CB 0.637 41.404 40.800 -0.055 0.000 0.943 93 D HN -0.065 nan 8.370 nan 0.000 0.515 94 V N 2.249 122.186 119.914 0.038 0.000 2.455 94 V HA 0.156 4.276 4.120 -0.000 0.000 0.273 94 V C 0.756 176.895 176.094 0.075 0.000 1.045 94 V CA 0.136 62.413 62.300 -0.038 0.000 0.976 94 V CB 1.053 32.708 31.823 -0.281 0.000 0.993 94 V HN 0.152 nan 8.190 nan 0.000 0.475 95 T N 1.537 116.124 114.554 0.055 0.000 2.916 95 T HA 0.564 4.913 4.350 -0.000 0.000 0.292 95 T C 1.195 175.938 174.700 0.072 0.000 1.055 95 T CA -0.008 62.142 62.100 0.083 0.000 1.009 95 T CB 1.901 70.806 68.868 0.063 0.000 1.118 95 T HN 0.599 nan 8.240 nan 0.000 0.497 96 G N 0.562 109.422 108.800 0.100 0.000 2.418 96 G HA2 -0.173 3.786 3.960 -0.000 0.000 0.217 96 G HA3 -0.173 3.786 3.960 -0.000 0.000 0.217 96 G C 1.436 176.285 174.900 -0.086 0.000 1.158 96 G CA 0.657 45.817 45.100 0.101 0.000 0.771 96 G HN 0.855 nan 8.290 nan 0.000 0.545 97 R N 0.163 120.597 120.500 -0.110 0.000 2.103 97 R HA -0.159 4.181 4.340 -0.000 0.000 0.242 97 R C 2.656 178.798 176.300 -0.264 0.000 1.142 97 R CA 2.037 57.938 56.100 -0.331 0.000 0.960 97 R CB -0.303 29.937 30.300 -0.101 0.000 0.858 97 R HN 0.471 nan 8.270 nan 0.000 0.439 98 Q N -0.199 119.535 119.800 -0.110 0.000 2.046 98 Q HA -0.119 4.221 4.340 -0.000 0.000 0.200 98 Q C 2.159 178.059 176.000 -0.166 0.000 0.975 98 Q CA 1.052 56.816 55.803 -0.065 0.000 0.836 98 Q CB -0.014 28.778 28.738 0.090 0.000 0.896 98 Q HN 0.266 nan 8.270 nan 0.000 0.428 99 L N 0.281 121.430 121.223 -0.123 0.000 2.079 99 L HA -0.169 4.171 4.340 -0.000 0.000 0.210 99 L C 2.282 179.003 176.870 -0.249 0.000 1.081 99 L CA 1.820 56.512 54.840 -0.246 0.000 0.752 99 L CB -1.517 40.526 42.059 -0.027 0.000 0.896 99 L HN 0.233 nan 8.230 nan 0.000 0.433 100 A N -0.264 122.451 122.820 -0.175 0.000 1.873 100 A HA -0.225 4.095 4.320 -0.000 0.000 0.215 100 A C 2.145 179.636 177.584 -0.154 0.000 1.186 100 A CA 1.626 53.585 52.037 -0.131 0.000 0.616 100 A CB -0.661 18.052 19.000 -0.480 0.000 0.823 100 A HN 0.439 nan 8.150 nan 0.000 0.442 101 N N 0.370 118.926 118.700 -0.240 0.000 2.205 101 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 101 N C 1.634 177.012 175.510 -0.220 0.000 1.015 101 N CA 1.766 54.699 53.050 -0.194 0.000 0.862 101 N CB -0.265 38.114 38.487 -0.179 0.000 0.986 101 N HN 0.233 nan 8.380 nan 0.000 0.429 102 V N 0.176 119.867 119.914 -0.372 0.000 2.323 102 V HA -0.175 3.944 4.120 -0.000 0.000 0.244 102 V C 1.799 177.696 176.094 -0.328 0.000 1.041 102 V CA 1.182 63.178 62.300 -0.506 0.000 1.025 102 V CB -0.812 30.384 31.823 -1.045 0.000 0.656 102 V HN 0.193 nan 8.190 nan 0.000 0.451 103 Y N 0.968 121.145 120.300 -0.205 0.000 2.207 103 Y HA -0.191 4.359 4.550 -0.000 0.000 0.287 103 Y C 2.542 178.390 175.900 -0.087 0.000 1.156 103 Y CA 1.039 59.076 58.100 -0.106 0.000 1.182 103 Y CB -1.155 37.285 38.460 -0.033 0.000 0.979 103 Y HN 0.193 nan 8.280 nan 0.000 0.521 104 A N -0.404 122.448 122.820 0.054 0.000 1.877 104 A HA -0.293 4.027 4.320 -0.000 0.000 0.216 104 A C 2.157 179.726 177.584 -0.026 0.000 1.186 104 A CA 2.001 54.035 52.037 -0.005 0.000 0.620 104 A CB -0.819 18.157 19.000 -0.040 0.000 0.822 104 A HN 0.425 nan 8.150 nan 0.000 0.443 105 Q N -0.751 119.015 119.800 -0.057 0.000 2.124 105 Q HA -0.106 4.234 4.340 -0.000 0.000 0.202 105 Q C 2.186 178.161 176.000 -0.041 0.000 0.977 105 Q CA 2.275 58.044 55.803 -0.057 0.000 0.850 105 Q CB -0.394 28.292 28.738 -0.087 0.000 0.901 105 Q HN 0.724 nan 8.270 nan 0.000 0.429 106 T N 0.266 114.796 114.554 -0.040 0.000 2.701 106 T HA -0.103 4.247 4.350 -0.000 0.000 0.263 106 T C 1.730 176.415 174.700 -0.025 0.000 1.040 106 T CA 1.123 63.204 62.100 -0.032 0.000 1.147 106 T CB -0.326 68.539 68.868 -0.004 0.000 0.865 106 T HN 0.180 nan 8.240 nan 0.000 0.426 107 L N 0.879 122.111 121.223 0.016 0.000 2.046 107 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 107 L C 3.055 179.962 176.870 0.062 0.000 1.077 107 L CA 1.344 56.203 54.840 0.032 0.000 0.747 107 L CB -1.082 41.016 42.059 0.064 0.000 0.896 107 L HN 0.397 nan 8.230 nan 0.000 0.432 108 G N -0.882 107.934 108.800 0.028 0.000 2.469 108 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.219 108 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.219 108 G C 1.579 176.535 174.900 0.095 0.000 1.150 108 G CA 1.535 46.661 45.100 0.043 0.000 0.763 108 G HN 0.304 nan 8.290 nan 0.000 0.561 109 T N 0.966 115.546 114.554 0.043 0.000 2.851 109 T HA 0.066 4.416 4.350 -0.000 0.000 0.262 109 T C 2.423 177.141 174.700 0.031 0.000 1.043 109 T CA 0.676 62.795 62.100 0.032 0.000 1.140 109 T CB -0.094 68.770 68.868 -0.006 0.000 0.872 109 T HN 0.249 nan 8.240 nan 0.000 0.446 110 I N 0.543 121.108 120.570 -0.009 0.000 2.208 110 I HA -0.162 4.008 4.170 -0.000 0.000 0.245 110 I C 2.124 178.277 176.117 0.060 0.000 1.097 110 I CA 1.365 62.632 61.300 -0.054 0.000 1.363 110 I CB -0.423 37.427 38.000 -0.250 0.000 1.051 110 I HN 0.148 nan 8.210 nan 0.000 0.413 111 F N 1.749 121.705 119.950 0.010 0.000 2.091 111 F HA -0.294 4.233 4.527 -0.000 0.000 0.299 111 F C 2.529 178.360 175.800 0.051 0.000 1.103 111 F CA 2.221 60.262 58.000 0.068 0.000 1.228 111 F CB -0.480 38.583 39.000 0.106 0.000 0.984 111 F HN -0.040 nan 8.300 nan 0.000 0.477 112 T N -0.620 114.013 114.554 0.131 0.000 3.014 112 T HA -0.041 4.309 4.350 -0.000 0.000 0.263 112 T C 1.494 176.185 174.700 -0.015 0.000 1.078 112 T CA 1.348 63.475 62.100 0.045 0.000 1.135 112 T CB 0.031 68.966 68.868 0.111 0.000 0.895 112 T HN 0.274 nan 8.240 nan 0.000 0.480 113 E N 0.039 120.235 120.200 -0.008 0.000 2.414 113 E HA 0.204 4.554 4.350 -0.000 0.000 0.208 113 E C 0.908 177.498 176.600 -0.017 0.000 0.820 113 E CA 0.007 56.400 56.400 -0.012 0.000 1.143 113 E CB 0.089 29.788 29.700 -0.001 0.000 1.150 113 E HN 0.372 nan 8.360 nan 0.000 0.540 114 Q N 0.639 120.429 119.800 -0.018 0.000 2.584 114 Q HA 0.203 4.543 4.340 -0.000 0.000 0.235 114 Q C 1.146 177.145 176.000 -0.002 0.000 1.079 114 Q CA 0.430 56.233 55.803 -0.001 0.000 0.977 114 Q CB 1.018 29.762 28.738 0.010 0.000 1.293 114 Q HN 0.114 nan 8.270 nan 0.000 0.553 115 A N 2.269 125.100 122.820 0.017 0.000 1.835 115 A HA -0.122 4.198 4.320 -0.000 0.000 0.215 115 A C 0.868 178.450 177.584 -0.002 0.000 1.199 115 A CA 1.435 53.476 52.037 0.007 0.000 0.615 115 A CB -0.071 18.939 19.000 0.017 0.000 0.838 115 A HN 0.574 nan 8.150 nan 0.000 0.444 116 K N 0.827 121.246 120.400 0.032 0.000 2.185 116 K HA 0.365 4.685 4.320 -0.000 0.000 0.269 116 K C -2.675 173.977 176.600 0.086 0.000 0.987 116 K CA -2.428 53.878 56.287 0.031 0.000 0.865 116 K CB 1.301 33.825 32.500 0.039 0.000 1.090 116 K HN 0.178 nan 8.250 nan 0.000 0.450 117 P HA -0.038 nan 4.420 nan 0.000 0.274 117 P C -0.875 176.627 177.300 0.336 0.000 1.260 117 P CA -0.184 63.016 63.100 0.167 0.000 0.793 117 P CB 0.372 32.148 31.700 0.125 0.000 1.048 118 Y N -0.055 120.340 120.300 0.158 0.000 2.336 118 Y HA 0.121 4.671 4.550 -0.000 0.000 0.335 118 Y C 1.109 177.093 175.900 0.140 0.000 1.046 118 Y CA -0.244 57.938 58.100 0.136 0.000 1.198 118 Y CB 0.117 38.669 38.460 0.153 0.000 1.182 118 Y HN 0.336 nan 8.280 nan 0.000 0.502 119 E N 3.557 123.822 120.200 0.109 0.000 1.979 119 E HA 0.342 4.692 4.350 -0.000 0.000 0.285 119 E C -0.805 175.875 176.600 0.134 0.000 1.188 119 E CA -0.308 56.141 56.400 0.082 0.000 1.214 119 E CB 0.028 29.740 29.700 0.019 0.000 1.210 119 E HN 0.387 nan 8.360 nan 0.000 0.477 120 V N -1.481 118.564 119.914 0.218 0.000 3.147 120 V HA 0.595 4.715 4.120 -0.000 0.000 0.306 120 V C -0.999 175.202 176.094 0.178 0.000 1.209 120 V CA -1.047 61.379 62.300 0.209 0.000 1.023 120 V CB 2.453 34.432 31.823 0.261 0.000 1.059 120 V HN 0.279 nan 8.190 nan 0.000 0.435 121 E N 1.660 121.902 120.200 0.070 0.000 2.290 121 E HA 0.755 5.104 4.350 -0.000 0.000 0.274 121 E C -1.732 174.794 176.600 -0.123 0.000 0.889 121 E CA -0.753 55.651 56.400 0.007 0.000 0.760 121 E CB 2.079 31.792 29.700 0.021 0.000 1.206 121 E HN 0.902 nan 8.360 nan 0.000 0.419 122 L N 1.095 122.225 121.223 -0.155 0.000 2.376 122 L HA 0.778 5.118 4.340 -0.000 0.000 0.258 122 L C -1.119 175.623 176.870 -0.213 0.000 1.013 122 L CA -1.020 53.637 54.840 -0.305 0.000 0.822 122 L CB 1.529 43.305 42.059 -0.472 0.000 1.388 122 L HN 0.536 nan 8.230 nan 0.000 0.413 123 C N 1.359 120.495 119.300 -0.274 0.000 2.369 123 C HA 0.884 5.344 4.460 -0.000 0.000 0.322 123 C C -0.473 174.523 174.990 0.010 0.000 1.258 123 C CA -0.327 58.651 59.018 -0.068 0.000 1.487 123 C CB 1.069 28.823 27.740 0.024 0.000 2.165 123 C HN 0.665 nan 8.230 nan 0.000 0.483 124 V N 5.887 125.913 119.914 0.187 0.000 2.409 124 V HA 0.762 4.882 4.120 -0.000 0.000 0.291 124 V C 0.439 176.748 176.094 0.359 0.000 1.020 124 V CA -0.083 62.400 62.300 0.305 0.000 0.848 124 V CB 1.279 33.298 31.823 0.326 0.000 0.990 124 V HN 1.111 nan 8.190 nan 0.000 0.430 125 A N 4.289 127.338 122.820 0.381 0.000 2.350 125 A HA 0.873 5.193 4.320 -0.000 0.000 0.324 125 A C -0.568 177.187 177.584 0.285 0.000 1.118 125 A CA -0.601 51.633 52.037 0.328 0.000 0.783 125 A CB 1.460 20.683 19.000 0.371 0.000 1.236 125 A HN 0.804 nan 8.150 nan 0.000 0.457 126 E N 1.586 121.903 120.200 0.196 0.000 2.260 126 E HA 0.521 4.871 4.350 -0.000 0.000 0.266 126 E C -0.876 175.762 176.600 0.064 0.000 0.887 126 E CA -0.656 55.830 56.400 0.144 0.000 0.777 126 E CB 1.754 31.544 29.700 0.151 0.000 1.205 126 E HN 0.745 nan 8.360 nan 0.000 0.414 127 V N 1.091 121.027 119.914 0.037 0.000 3.109 127 V HA 0.887 5.007 4.120 -0.000 0.000 0.317 127 V C 0.441 176.500 176.094 -0.059 0.000 1.074 127 V CA -0.494 61.797 62.300 -0.016 0.000 1.033 127 V CB 1.207 33.022 31.823 -0.013 0.000 1.111 127 V HN 0.762 nan 8.190 nan 0.000 0.458 128 A N 0.577 123.364 122.820 -0.055 0.000 2.346 128 A HA 0.411 4.731 4.320 -0.000 0.000 0.252 128 A C 0.325 177.874 177.584 -0.058 0.000 1.089 128 A CA -0.397 51.608 52.037 -0.054 0.000 0.797 128 A CB -0.309 18.686 19.000 -0.007 0.000 1.047 128 A HN 1.002 nan 8.150 nan 0.000 0.494 129 H N -0.579 118.532 119.070 0.070 0.000 2.629 129 H HA 0.060 4.616 4.556 -0.000 0.000 0.357 129 H C -0.493 174.901 175.328 0.111 0.000 1.121 129 H CA 0.441 56.551 56.048 0.103 0.000 1.406 129 H CB 0.337 30.158 29.762 0.098 0.000 1.456 129 H HN 0.638 nan 8.280 nan 0.000 0.579 130 Y N 1.248 121.645 120.300 0.161 0.000 2.887 130 Y HA -0.105 4.445 4.550 -0.000 0.000 0.350 130 Y C 1.441 177.388 175.900 0.078 0.000 1.294 130 Y CA 1.777 59.932 58.100 0.092 0.000 1.622 130 Y CB -0.355 38.152 38.460 0.079 0.000 1.201 130 Y HN 0.983 nan 8.280 nan 0.000 0.546 131 G N 3.469 112.012 108.800 -0.428 0.000 2.299 131 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.237 131 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.237 131 G C 0.307 175.150 174.900 -0.095 0.000 1.027 131 G CA 0.228 45.163 45.100 -0.276 0.000 0.619 131 G HN 0.617 nan 8.290 nan 0.000 0.513 132 E N 0.748 120.942 120.200 -0.010 0.000 2.369 132 E HA 0.506 4.856 4.350 -0.000 0.000 0.255 132 E C 0.160 176.752 176.600 -0.014 0.000 1.172 132 E CA 0.412 56.822 56.400 0.016 0.000 0.932 132 E CB 0.482 30.228 29.700 0.077 0.000 1.040 132 E HN 0.461 nan 8.360 nan 0.000 0.454 133 T N -0.763 113.786 114.554 -0.007 0.000 3.009 133 T HA 0.435 4.785 4.350 -0.000 0.000 0.346 133 T C -0.597 174.098 174.700 -0.008 0.000 1.092 133 T CA -0.973 61.116 62.100 -0.019 0.000 1.080 133 T CB 0.532 69.387 68.868 -0.022 0.000 1.037 133 T HN 0.367 nan 8.240 nan 0.000 0.487 134 K N 2.595 122.988 120.400 -0.011 0.000 2.427 134 K HA 0.472 4.792 4.320 -0.000 0.000 0.252 134 K C -0.425 176.159 176.600 -0.027 0.000 0.931 134 K CA -0.931 55.350 56.287 -0.009 0.000 0.793 134 K CB 1.769 34.275 32.500 0.009 0.000 1.211 134 K HN 0.516 nan 8.250 nan 0.000 0.426 135 R N 3.667 124.148 120.500 -0.032 0.000 2.449 135 R HA 0.116 4.456 4.340 -0.000 0.000 0.296 135 R C -2.194 174.068 176.300 -0.063 0.000 1.047 135 R CA -1.434 54.636 56.100 -0.051 0.000 1.018 135 R CB -0.238 30.025 30.300 -0.061 0.000 0.962 135 R HN 0.414 nan 8.270 nan 0.000 0.428 136 P HA -0.092 nan 4.420 nan 0.000 0.270 136 P C -0.715 176.526 177.300 -0.099 0.000 1.221 136 P CA 0.358 63.413 63.100 -0.075 0.000 0.788 136 P CB 0.550 32.196 31.700 -0.091 0.000 0.904 137 E N 0.435 120.588 120.200 -0.078 0.000 2.248 137 E HA 0.551 4.901 4.350 -0.000 0.000 0.267 137 E C -0.988 175.502 176.600 -0.183 0.000 0.877 137 E CA -0.609 55.691 56.400 -0.167 0.000 0.759 137 E CB 1.337 30.999 29.700 -0.063 0.000 1.182 137 E HN 0.248 nan 8.360 nan 0.000 0.418 138 L N 2.668 123.661 121.223 -0.384 0.000 2.386 138 L HA 0.569 4.909 4.340 -0.000 0.000 0.271 138 L C -1.339 175.254 176.870 -0.462 0.000 0.993 138 L CA -0.860 53.827 54.840 -0.254 0.000 0.819 138 L CB 1.158 43.099 42.059 -0.197 0.000 1.294 138 L HN 0.521 nan 8.230 nan 0.000 0.414 139 Y N 1.083 121.381 120.300 -0.004 0.000 2.477 139 Y HA 0.616 5.166 4.550 -0.000 0.000 0.347 139 Y C -0.376 175.512 175.900 -0.021 0.000 0.981 139 Y CA -0.724 57.368 58.100 -0.014 0.000 1.033 139 Y CB 2.364 40.834 38.460 0.017 0.000 1.245 139 Y HN 0.452 nan 8.280 nan 0.000 0.455 140 R N 2.802 123.366 120.500 0.106 0.000 2.599 140 R HA 0.792 5.132 4.340 -0.000 0.000 0.295 140 R C -2.066 174.247 176.300 0.022 0.000 0.963 140 R CA -0.708 55.409 56.100 0.028 0.000 0.883 140 R CB 0.960 31.247 30.300 -0.022 0.000 1.171 140 R HN 0.697 nan 8.270 nan 0.000 0.450 141 I N 3.056 123.618 120.570 -0.013 0.000 2.436 141 I HA 0.226 4.395 4.170 -0.000 0.000 0.289 141 I C 0.524 176.597 176.117 -0.074 0.000 1.010 141 I CA -0.443 60.837 61.300 -0.032 0.000 1.098 141 I CB 2.030 40.029 38.000 -0.000 0.000 1.266 141 I HN 0.697 nan 8.210 nan 0.000 0.434 142 T N 2.143 116.612 114.554 -0.141 0.000 2.816 142 T HA 0.244 4.594 4.350 -0.000 0.000 0.282 142 T C 1.319 175.878 174.700 -0.235 0.000 0.993 142 T CA -0.102 61.846 62.100 -0.252 0.000 0.994 142 T CB 0.567 69.148 68.868 -0.478 0.000 1.025 142 T HN 0.574 nan 8.240 nan 0.000 0.529 143 Y N 0.200 120.491 120.300 -0.016 0.000 2.224 143 Y HA -0.025 4.525 4.550 -0.000 0.000 0.289 143 Y C 2.088 177.933 175.900 -0.091 0.000 1.146 143 Y CA 1.468 59.595 58.100 0.045 0.000 1.182 143 Y CB -1.199 37.335 38.460 0.125 0.000 0.983 143 Y HN 0.706 nan 8.280 nan 0.000 0.524 144 D N 0.596 120.493 120.400 -0.837 0.000 2.263 144 D HA -0.038 4.602 4.640 -0.000 0.000 0.208 144 D C 1.999 178.015 176.300 -0.474 0.000 0.971 144 D CA 1.799 55.242 54.000 -0.927 0.000 0.867 144 D CB -0.518 39.696 40.800 -0.977 0.000 0.929 144 D HN 0.655 nan 8.370 nan 0.000 0.492 145 G N -0.970 107.649 108.800 -0.301 0.000 2.159 145 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.227 145 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.227 145 G C 0.285 175.095 174.900 -0.150 0.000 0.986 145 G CA 0.273 45.281 45.100 -0.152 0.000 0.651 145 G HN 0.389 nan 8.290 nan 0.000 0.523 146 S N -0.119 115.452 115.700 -0.215 0.000 2.576 146 S HA 0.614 5.084 4.470 -0.000 0.000 0.276 146 S C 0.208 174.745 174.600 -0.107 0.000 1.339 146 S CA 0.192 58.296 58.200 -0.160 0.000 1.039 146 S CB 1.930 65.012 63.200 -0.197 0.000 0.902 146 S HN 0.705 nan 8.310 nan 0.000 0.516 147 I N 1.397 121.931 120.570 -0.061 0.000 2.608 147 I HA 0.700 4.870 4.170 -0.000 0.000 0.295 147 I C -0.823 175.301 176.117 0.012 0.000 1.049 147 I CA -0.692 60.602 61.300 -0.010 0.000 1.063 147 I CB 1.435 39.441 38.000 0.010 0.000 1.248 147 I HN 0.700 nan 8.210 nan 0.000 0.424 148 A N 4.888 127.731 122.820 0.038 0.000 2.393 148 A HA 0.464 4.784 4.320 -0.000 0.000 0.306 148 A C -1.388 176.203 177.584 0.010 0.000 1.050 148 A CA -0.552 51.490 52.037 0.007 0.000 0.724 148 A CB 1.327 20.300 19.000 -0.045 0.000 1.248 148 A HN 0.650 nan 8.150 nan 0.000 0.424 149 D N 2.098 122.465 120.400 -0.054 0.000 2.441 149 D HA 0.256 4.896 4.640 -0.000 0.000 0.221 149 D C -0.528 175.613 176.300 -0.265 0.000 1.156 149 D CA 0.114 53.986 54.000 -0.214 0.000 0.896 149 D CB 0.532 41.257 40.800 -0.124 0.000 1.028 149 D HN 0.340 nan 8.370 nan 0.000 0.509 150 E N 3.742 123.744 120.200 -0.329 0.000 2.167 150 E HA 0.208 4.558 4.350 -0.000 0.000 0.284 150 E C -1.599 174.766 176.600 -0.392 0.000 1.016 150 E CA -2.041 54.158 56.400 -0.334 0.000 0.817 150 E CB 1.477 30.984 29.700 -0.322 0.000 1.080 150 E HN 0.299 nan 8.360 nan 0.000 0.397 151 P HA -0.041 nan 4.420 nan 0.000 0.217 151 P C 0.380 177.192 177.300 -0.813 0.000 1.151 151 P CA 1.340 64.093 63.100 -0.579 0.000 0.828 151 P CB 0.350 31.725 31.700 -0.542 0.000 0.788 152 H N -3.558 115.265 119.070 -0.411 0.000 2.824 152 H HA 0.326 4.881 4.556 -0.000 0.000 0.238 152 H C 0.292 175.375 175.328 -0.408 0.000 0.931 152 H CA -0.046 55.756 56.048 -0.410 0.000 1.090 152 H CB 0.421 29.852 29.762 -0.552 0.000 1.433 152 H HN 0.090 nan 8.280 nan 0.000 0.437 153 F N -1.799 117.983 119.950 -0.281 0.000 2.741 153 F HA 0.682 5.209 4.527 -0.000 0.000 0.313 153 F C -1.876 173.830 175.800 -0.157 0.000 1.153 153 F CA -1.494 56.363 58.000 -0.239 0.000 0.931 153 F CB 1.124 39.944 39.000 -0.300 0.000 1.335 153 F HN -0.279 nan 8.300 nan 0.000 0.460 154 V N 1.630 121.610 119.914 0.109 0.000 2.888 154 V HA 0.776 4.896 4.120 -0.000 0.000 0.309 154 V C -1.213 174.963 176.094 0.137 0.000 1.114 154 V CA -0.805 61.527 62.300 0.053 0.000 0.940 154 V CB 2.184 33.998 31.823 -0.015 0.000 1.021 154 V HN 0.834 nan 8.190 nan 0.000 0.426 155 V N 5.125 125.106 119.914 0.112 0.000 2.709 155 V HA 0.724 4.844 4.120 -0.000 0.000 0.308 155 V C -0.462 175.657 176.094 0.040 0.000 1.062 155 V CA -0.422 61.928 62.300 0.083 0.000 0.901 155 V CB 1.862 33.744 31.823 0.099 0.000 1.003 155 V HN 0.928 nan 8.190 nan 0.000 0.425 156 M N 2.288 121.902 119.600 0.022 0.000 2.578 156 M HA 0.826 5.306 4.480 -0.000 0.000 0.276 156 M C -0.063 176.241 176.300 0.006 0.000 1.245 156 M CA -0.294 55.010 55.300 0.006 0.000 0.871 156 M CB 2.530 35.113 32.600 -0.029 0.000 1.722 156 M HN 1.052 nan 8.290 nan 0.000 0.473 157 G N 0.445 109.255 108.800 0.017 0.000 2.719 157 G HA2 0.404 4.364 3.960 -0.000 0.000 0.686 157 G HA3 0.404 4.364 3.960 -0.000 0.000 0.686 157 G C 0.108 175.027 174.900 0.032 0.000 1.201 157 G CA -0.181 44.934 45.100 0.025 0.000 0.768 157 G HN 1.794 nan 8.290 nan 0.000 0.629 158 G N 0.409 109.231 108.800 0.037 0.000 2.627 158 G HA2 0.218 4.177 3.960 -0.000 0.000 0.312 158 G HA3 0.218 4.177 3.960 -0.000 0.000 0.312 158 G C 0.832 175.751 174.900 0.031 0.000 1.299 158 G CA 1.592 46.712 45.100 0.033 0.000 0.989 158 G HN 2.764 nan 8.290 nan 0.000 0.547 159 T N -2.031 112.538 114.554 0.026 0.000 2.738 159 T HA 0.569 4.919 4.350 -0.000 0.000 0.298 159 T C 1.395 176.108 174.700 0.023 0.000 0.962 159 T CA 0.749 62.864 62.100 0.024 0.000 0.972 159 T CB 1.223 70.103 68.868 0.019 0.000 0.928 159 T HN 1.476 nan 8.240 nan 0.000 0.474 160 T N 0.809 115.379 114.554 0.028 0.000 2.901 160 T HA -0.005 4.345 4.350 -0.000 0.000 0.252 160 T C 1.518 176.235 174.700 0.028 0.000 1.035 160 T CA 0.330 62.448 62.100 0.029 0.000 1.142 160 T CB -0.374 68.517 68.868 0.038 0.000 0.869 160 T HN 0.467 nan 8.240 nan 0.000 0.442 161 E N 2.811 123.028 120.200 0.028 0.000 2.113 161 E HA -0.124 4.226 4.350 -0.000 0.000 0.210 161 E C -0.297 176.313 176.600 0.017 0.000 1.040 161 E CA 2.260 58.675 56.400 0.026 0.000 0.847 161 E CB -1.706 28.008 29.700 0.022 0.000 0.755 161 E HN 0.510 nan 8.360 nan 0.000 0.459 162 P HA -0.147 nan 4.420 nan 0.000 0.213 162 P C 1.618 178.911 177.300 -0.012 0.000 1.170 162 P CA 1.476 64.576 63.100 0.000 0.000 0.898 162 P CB -0.147 31.554 31.700 0.000 0.000 0.787 163 I N 0.028 120.591 120.570 -0.012 0.000 2.151 163 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 163 I C 2.692 178.777 176.117 -0.054 0.000 1.080 163 I CA 1.777 63.059 61.300 -0.031 0.000 1.339 163 I CB -1.263 36.728 38.000 -0.014 0.000 1.039 163 I HN -0.076 nan 8.210 nan 0.000 0.409 164 A N 1.474 124.291 122.820 -0.006 0.000 1.865 164 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 164 A C 2.152 179.737 177.584 0.002 0.000 1.191 164 A CA 2.069 54.130 52.037 0.040 0.000 0.623 164 A CB -0.738 18.323 19.000 0.101 0.000 0.826 164 A HN 0.455 nan 8.150 nan 0.000 0.444 165 N N 0.350 119.053 118.700 0.005 0.000 2.106 165 N HA -0.100 4.640 4.740 -0.000 0.000 0.188 165 N C 1.985 177.470 175.510 -0.040 0.000 1.029 165 N CA 1.520 54.571 53.050 0.001 0.000 0.848 165 N CB -0.633 37.858 38.487 0.007 0.000 1.007 165 N HN 0.462 nan 8.380 nan 0.000 0.423 166 A N 1.436 124.222 122.820 -0.057 0.000 1.908 166 A HA -0.129 4.191 4.320 -0.000 0.000 0.218 166 A C 2.214 179.725 177.584 -0.122 0.000 1.181 166 A CA 1.118 53.113 52.037 -0.071 0.000 0.627 166 A CB -0.676 18.285 19.000 -0.064 0.000 0.818 166 A HN 0.136 nan 8.150 nan 0.000 0.445 167 L N -0.083 121.007 121.223 -0.222 0.000 2.046 167 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 167 L C 2.407 179.051 176.870 -0.377 0.000 1.077 167 L CA 2.460 57.047 54.840 -0.423 0.000 0.747 167 L CB -0.766 40.789 42.059 -0.840 0.000 0.896 167 L HN 0.599 nan 8.230 nan 0.000 0.432 168 K N -0.710 119.559 120.400 -0.219 0.000 2.057 168 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 168 K C 2.050 178.666 176.600 0.027 0.000 1.049 168 K CA 1.609 57.915 56.287 0.031 0.000 0.931 168 K CB -0.038 32.537 32.500 0.125 0.000 0.714 168 K HN 0.091 nan 8.250 nan 0.000 0.440 169 E N 0.354 120.546 120.200 -0.012 0.000 2.106 169 E HA -0.101 4.249 4.350 -0.000 0.000 0.192 169 E C 1.612 178.202 176.600 -0.017 0.000 0.984 169 E CA 1.622 58.017 56.400 -0.009 0.000 0.806 169 E CB 0.088 29.778 29.700 -0.017 0.000 0.750 169 E HN 0.463 nan 8.360 nan 0.000 0.458 170 S N -1.177 114.501 115.700 -0.037 0.000 2.540 170 S HA 0.055 4.525 4.470 -0.000 0.000 0.218 170 S C 0.335 174.924 174.600 -0.018 0.000 0.977 170 S CA -0.621 57.555 58.200 -0.039 0.000 0.918 170 S CB -0.315 62.851 63.200 -0.055 0.000 0.806 170 S HN 0.227 nan 8.310 nan 0.000 0.496 171 Y N 3.143 123.361 120.300 -0.138 0.000 2.526 171 Y HA 0.468 5.018 4.550 -0.000 0.000 0.330 171 Y C 0.036 175.904 175.900 -0.054 0.000 1.156 171 Y CA -0.777 57.259 58.100 -0.107 0.000 1.419 171 Y CB 0.247 38.662 38.460 -0.075 0.000 1.250 171 Y HN 0.330 nan 8.280 nan 0.000 0.540 172 A N 6.638 129.017 122.820 -0.735 0.000 2.330 172 A HA 0.349 4.668 4.320 -0.000 0.000 0.313 172 A C -0.635 176.449 177.584 -0.834 0.000 1.124 172 A CA -0.889 50.793 52.037 -0.591 0.000 0.774 172 A CB 0.616 19.442 19.000 -0.288 0.000 1.198 172 A HN 0.811 nan 8.150 nan 0.000 0.465 173 E N 1.990 121.849 120.200 -0.568 0.000 2.360 173 E HA 0.163 4.513 4.350 -0.000 0.000 0.269 173 E C -0.314 176.213 176.600 -0.122 0.000 1.022 173 E CA 0.049 56.273 56.400 -0.294 0.000 0.887 173 E CB 0.171 29.830 29.700 -0.069 0.000 0.990 173 E HN 0.674 nan 8.360 nan 0.000 0.426 174 N N 0.842 119.535 118.700 -0.012 0.000 2.735 174 N HA -0.239 4.501 4.740 -0.000 0.000 0.248 174 N C -0.857 174.672 175.510 0.032 0.000 1.083 174 N CA 0.866 53.938 53.050 0.038 0.000 0.703 174 N CB -1.971 36.526 38.487 0.017 0.000 1.005 174 N HN 0.489 nan 8.380 nan 0.000 0.550 175 A N -0.091 122.736 122.820 0.011 0.000 2.407 175 A HA 0.543 4.863 4.320 -0.000 0.000 0.248 175 A C 1.028 178.624 177.584 0.020 0.000 1.082 175 A CA 0.225 52.248 52.037 -0.022 0.000 0.785 175 A CB 0.320 19.271 19.000 -0.082 0.000 1.020 175 A HN 0.784 nan 8.150 nan 0.000 0.489 176 S N 1.474 117.162 115.700 -0.021 0.000 2.576 176 S HA 0.115 4.585 4.470 -0.000 0.000 0.272 176 S C 1.085 175.607 174.600 -0.130 0.000 1.352 176 S CA 0.199 58.383 58.200 -0.027 0.000 1.021 176 S CB 0.306 63.485 63.200 -0.034 0.000 0.887 176 S HN 1.405 nan 8.310 nan 0.000 0.542 177 L N 2.952 124.055 121.223 -0.200 0.000 2.012 177 L HA -0.017 4.323 4.340 -0.000 0.000 0.210 177 L C 2.483 179.200 176.870 -0.255 0.000 1.073 177 L CA 2.464 57.054 54.840 -0.416 0.000 0.748 177 L CB -1.551 40.296 42.059 -0.352 0.000 0.891 177 L HN 0.944 nan 8.230 nan 0.000 0.431 178 T N -0.343 114.123 114.554 -0.146 0.000 2.746 178 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 178 T C 1.436 176.078 174.700 -0.097 0.000 1.039 178 T CA 1.629 63.666 62.100 -0.105 0.000 1.142 178 T CB -0.372 68.455 68.868 -0.068 0.000 0.866 178 T HN 0.431 nan 8.240 nan 0.000 0.444 179 D N 1.224 121.568 120.400 -0.092 0.000 2.117 179 D HA 0.014 4.654 4.640 -0.000 0.000 0.197 179 D C 2.285 178.531 176.300 -0.090 0.000 0.987 179 D CA 1.153 55.106 54.000 -0.079 0.000 0.829 179 D CB -0.485 40.272 40.800 -0.070 0.000 0.961 179 D HN 0.391 nan 8.370 nan 0.000 0.460 180 A N 0.519 123.267 122.820 -0.121 0.000 1.902 180 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 180 A C 2.088 179.613 177.584 -0.099 0.000 1.181 180 A CA 1.042 53.012 52.037 -0.111 0.000 0.623 180 A CB -0.731 18.167 19.000 -0.170 0.000 0.818 180 A HN 0.260 nan 8.150 nan 0.000 0.443 181 L N -0.021 121.126 121.223 -0.125 0.000 2.046 181 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 181 L C 2.406 179.239 176.870 -0.061 0.000 1.077 181 L CA 1.975 56.760 54.840 -0.090 0.000 0.747 181 L CB -0.628 41.375 42.059 -0.094 0.000 0.896 181 L HN 0.356 nan 8.230 nan 0.000 0.432 182 R N -0.462 120.002 120.500 -0.061 0.000 2.081 182 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 182 R C 2.270 178.543 176.300 -0.045 0.000 1.131 182 R CA 1.919 57.991 56.100 -0.047 0.000 0.960 182 R CB -0.537 29.735 30.300 -0.046 0.000 0.856 182 R HN 0.432 nan 8.270 nan 0.000 0.436 183 I N 0.579 121.119 120.570 -0.050 0.000 2.226 183 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 183 I C 2.647 178.735 176.117 -0.049 0.000 1.100 183 I CA 1.232 62.503 61.300 -0.048 0.000 1.374 183 I CB -0.520 37.452 38.000 -0.046 0.000 1.057 183 I HN 0.177 nan 8.210 nan 0.000 0.413 184 A N 0.663 123.457 122.820 -0.043 0.000 1.902 184 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 184 A C 2.437 180.000 177.584 -0.034 0.000 1.181 184 A CA 1.747 53.760 52.037 -0.040 0.000 0.623 184 A CB -0.947 18.037 19.000 -0.026 0.000 0.818 184 A HN 0.246 nan 8.150 nan 0.000 0.443 185 V N -0.208 119.688 119.914 -0.029 0.000 2.427 185 V HA -0.204 3.915 4.120 -0.000 0.000 0.248 185 V C 3.007 179.086 176.094 -0.025 0.000 1.051 185 V CA 1.726 64.013 62.300 -0.022 0.000 1.048 185 V CB -1.153 30.658 31.823 -0.020 0.000 0.666 185 V HN 0.616 nan 8.190 nan 0.000 0.456 186 A N 0.182 122.983 122.820 -0.032 0.000 1.902 186 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 186 A C 2.435 179.997 177.584 -0.036 0.000 1.181 186 A CA 2.037 54.054 52.037 -0.033 0.000 0.623 186 A CB -0.747 18.230 19.000 -0.037 0.000 0.818 186 A HN 0.555 nan 8.150 nan 0.000 0.443 187 A N -0.844 121.947 122.820 -0.048 0.000 1.933 187 A HA -0.009 4.311 4.320 -0.000 0.000 0.218 187 A C 2.073 179.634 177.584 -0.039 0.000 1.175 187 A CA 1.649 53.651 52.037 -0.058 0.000 0.628 187 A CB -0.541 18.402 19.000 -0.094 0.000 0.814 187 A HN 0.435 nan 8.150 nan 0.000 0.444 188 L N -0.363 120.843 121.223 -0.029 0.000 2.046 188 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 188 L C 2.591 179.454 176.870 -0.010 0.000 1.077 188 L CA 1.724 56.556 54.840 -0.014 0.000 0.747 188 L CB -0.484 41.571 42.059 -0.006 0.000 0.896 188 L HN 0.327 nan 8.230 nan 0.000 0.432 189 R N -1.337 119.155 120.500 -0.013 0.000 2.115 189 R HA -0.110 4.230 4.340 -0.000 0.000 0.230 189 R C 2.209 178.503 176.300 -0.010 0.000 1.111 189 R CA 1.055 57.149 56.100 -0.010 0.000 0.976 189 R CB -0.446 29.848 30.300 -0.011 0.000 0.870 189 R HN 0.434 nan 8.270 nan 0.000 0.445 190 A N 0.614 123.425 122.820 -0.015 0.000 1.948 190 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 190 A C 2.315 179.894 177.584 -0.008 0.000 1.177 190 A CA 1.913 53.941 52.037 -0.014 0.000 0.636 190 A CB -1.083 17.904 19.000 -0.022 0.000 0.815 190 A HN 0.490 nan 8.150 nan 0.000 0.449 191 G N -1.916 106.880 108.800 -0.007 0.000 2.422 191 G HA2 0.229 4.189 3.960 -0.000 0.000 0.218 191 G HA3 0.229 4.189 3.960 -0.000 0.000 0.218 191 G C 0.507 175.408 174.900 0.002 0.000 1.146 191 G CA 1.297 46.397 45.100 -0.000 0.000 0.769 191 G HN 0.916 nan 8.290 nan 0.000 0.547 204 G N 0.695 109.495 108.800 0.000 0.000 2.569 204 G HA2 0.461 4.421 3.960 -0.000 0.000 0.249 204 G HA3 0.461 4.421 3.960 -0.000 0.000 0.249 204 G C 1.155 176.057 174.900 0.004 0.000 1.216 204 G CA -0.001 45.099 45.100 0.002 0.000 0.845 204 G HN 1.293 nan 8.290 nan 0.000 0.568 205 V N -0.240 119.677 119.914 0.004 0.000 2.407 205 V HA -0.097 4.022 4.120 -0.000 0.000 0.248 205 V C 2.830 178.930 176.094 0.011 0.000 1.055 205 V CA 2.309 64.614 62.300 0.008 0.000 1.049 205 V CB -1.171 30.656 31.823 0.007 0.000 0.662 205 V HN 0.840 nan 8.190 nan 0.000 0.455 206 A N 1.333 124.158 122.820 0.009 0.000 2.070 206 A HA -0.102 4.217 4.320 -0.000 0.000 0.220 206 A C 2.315 179.905 177.584 0.011 0.000 1.159 206 A CA 2.116 54.158 52.037 0.009 0.000 0.656 206 A CB -0.794 18.209 19.000 0.006 0.000 0.800 206 A HN 0.912 nan 8.150 nan 0.000 0.453 207 S N -1.825 113.882 115.700 0.011 0.000 2.556 207 S HA 0.489 4.958 4.470 -0.000 0.000 0.216 207 S C 0.091 174.702 174.600 0.019 0.000 0.970 207 S CA -0.264 57.944 58.200 0.013 0.000 0.912 207 S CB -0.053 63.152 63.200 0.010 0.000 0.790 207 S HN 0.159 nan 8.310 nan 0.000 0.504 208 L N 1.058 122.294 121.223 0.021 0.000 2.283 208 L HA 0.630 4.970 4.340 -0.000 0.000 0.259 208 L C -0.321 176.573 176.870 0.040 0.000 1.027 208 L CA -0.770 54.088 54.840 0.029 0.000 0.828 208 L CB 1.350 43.424 42.059 0.024 0.000 1.380 208 L HN 0.141 nan 8.230 nan 0.000 0.425 209 E N 0.304 120.536 120.200 0.053 0.000 2.244 209 E HA 0.663 5.012 4.350 -0.000 0.000 0.260 209 E C -1.962 174.687 176.600 0.081 0.000 0.884 209 E CA -0.318 56.124 56.400 0.070 0.000 0.777 209 E CB 1.913 31.664 29.700 0.085 0.000 1.197 209 E HN 0.362 nan 8.360 nan 0.000 0.416 210 V N 2.272 122.228 119.914 0.070 0.000 2.735 210 V HA 0.942 5.062 4.120 -0.000 0.000 0.310 210 V C -0.592 175.535 176.094 0.056 0.000 1.061 210 V CA -0.411 61.934 62.300 0.074 0.000 0.913 210 V CB 1.689 33.534 31.823 0.037 0.000 1.005 210 V HN 0.826 nan 8.190 nan 0.000 0.428 211 A N 3.173 126.047 122.820 0.090 0.000 2.601 211 A HA 0.960 5.280 4.320 -0.000 0.000 0.291 211 A C -1.360 176.288 177.584 0.105 0.000 1.075 211 A CA -0.346 51.671 52.037 -0.032 0.000 0.671 211 A CB 2.000 20.887 19.000 -0.188 0.000 1.277 211 A HN 1.658 nan 8.150 nan 0.000 0.417 212 V N -1.661 118.248 119.914 -0.009 0.000 3.114 212 V HA 0.731 4.851 4.120 -0.000 0.000 0.308 212 V C -0.812 175.374 176.094 0.152 0.000 1.168 212 V CA -0.832 61.567 62.300 0.165 0.000 1.015 212 V CB 1.742 33.678 31.823 0.188 0.000 1.050 212 V HN 0.848 nan 8.190 nan 0.000 0.433 213 L N 2.153 123.525 121.223 0.250 0.000 2.257 213 L HA 0.531 4.871 4.340 -0.000 0.000 0.290 213 L C -0.649 176.296 176.870 0.126 0.000 1.044 213 L CA -0.081 54.905 54.840 0.244 0.000 0.810 213 L CB 1.241 43.468 42.059 0.280 0.000 1.193 213 L HN 0.724 nan 8.230 nan 0.000 0.425 214 D N 2.315 122.785 120.400 0.117 0.000 2.317 214 D HA 0.298 4.938 4.640 -0.000 0.000 0.234 214 D C 0.666 177.014 176.300 0.080 0.000 1.112 214 D CA -0.129 53.923 54.000 0.087 0.000 0.840 214 D CB 2.223 43.083 40.800 0.101 0.000 1.078 214 D HN 0.596 nan 8.370 nan 0.000 0.486 215 A N 4.483 127.320 122.820 0.028 0.000 1.933 215 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 215 A C 1.793 179.439 177.584 0.104 0.000 1.175 215 A CA 1.044 53.100 52.037 0.031 0.000 0.628 215 A CB -0.205 18.770 19.000 -0.042 0.000 0.814 215 A HN 0.553 nan 8.150 nan 0.000 0.444 216 N N 0.197 118.960 118.700 0.106 0.000 2.166 216 N HA -0.079 4.661 4.740 -0.000 0.000 0.186 216 N C 0.626 176.331 175.510 0.325 0.000 1.019 216 N CA 0.587 53.747 53.050 0.183 0.000 0.856 216 N CB -0.395 38.168 38.487 0.126 0.000 0.993 216 N HN 0.308 nan 8.380 nan 0.000 0.426 217 R N 1.551 122.176 120.500 0.208 0.000 2.570 217 R HA 0.012 4.352 4.340 -0.000 0.000 0.277 217 R C -1.249 175.132 176.300 0.135 0.000 1.039 217 R CA -0.901 55.282 56.100 0.139 0.000 1.065 217 R CB -0.051 30.309 30.300 0.099 0.000 0.964 217 R HN 0.175 nan 8.270 nan 0.000 0.428 218 P HA -0.134 nan 4.420 nan 0.000 0.216 218 P C 0.856 178.095 177.300 -0.101 0.000 1.153 218 P CA 1.456 64.307 63.100 -0.415 0.000 0.848 218 P CB 0.396 31.810 31.700 -0.476 0.000 0.787 219 R N -1.211 119.271 120.500 -0.030 0.000 2.411 219 R HA 0.205 4.545 4.340 -0.000 0.000 0.176 219 R C 0.672 177.000 176.300 0.046 0.000 1.072 219 R CA -0.037 56.075 56.100 0.020 0.000 1.132 219 R CB 0.630 30.921 30.300 -0.015 0.000 1.203 219 R HN -0.081 nan 8.270 nan 0.000 0.537 220 R N 0.892 121.415 120.500 0.038 0.000 2.205 220 R HA 0.303 4.643 4.340 -0.000 0.000 0.342 220 R C 0.454 176.825 176.300 0.119 0.000 1.058 220 R CA 0.106 56.247 56.100 0.069 0.000 0.904 220 R CB 1.627 31.965 30.300 0.062 0.000 1.089 220 R HN 0.327 nan 8.270 nan 0.000 0.471 221 A N 4.537 127.444 122.820 0.145 0.000 1.933 221 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 221 A C 0.656 178.365 177.584 0.207 0.000 1.175 221 A CA 0.636 52.771 52.037 0.163 0.000 0.628 221 A CB -0.206 18.886 19.000 0.154 0.000 0.814 221 A HN 0.653 nan 8.150 nan 0.000 0.444 222 F N 1.290 121.304 119.950 0.107 0.000 2.578 222 F HA 0.352 4.879 4.527 -0.000 0.000 0.376 222 F C 0.555 176.418 175.800 0.105 0.000 1.085 222 F CA 0.423 58.498 58.000 0.125 0.000 1.260 222 F CB 0.354 39.420 39.000 0.111 0.000 1.095 222 F HN 0.159 nan 8.300 nan 0.000 0.573 223 R N 5.467 125.647 120.500 -0.533 0.000 2.548 223 R HA 0.373 4.713 4.340 -0.000 0.000 0.280 223 R C -1.169 174.822 176.300 -0.515 0.000 1.061 223 R CA -1.037 54.846 56.100 -0.363 0.000 0.915 223 R CB 1.922 32.151 30.300 -0.118 0.000 1.210 223 R HN 0.594 nan 8.270 nan 0.000 0.442 224 R N 2.560 122.870 120.500 -0.317 0.000 2.254 224 R HA 0.388 4.728 4.340 -0.000 0.000 0.318 224 R C -0.192 176.063 176.300 -0.076 0.000 1.031 224 R CA -0.396 55.597 56.100 -0.179 0.000 0.905 224 R CB 0.937 31.218 30.300 -0.031 0.000 1.050 224 R HN 0.456 nan 8.270 nan 0.000 0.456 225 I N 2.621 123.159 120.570 -0.052 0.000 2.291 225 I HA 0.135 4.305 4.170 -0.000 0.000 0.290 225 I C 0.566 176.680 176.117 -0.005 0.000 1.050 225 I CA -0.054 61.231 61.300 -0.024 0.000 1.245 225 I CB 1.368 39.353 38.000 -0.024 0.000 1.405 225 I HN 0.521 nan 8.210 nan 0.000 0.478 226 T N 3.554 118.109 114.554 0.001 0.000 2.916 226 T HA 0.690 5.040 4.350 -0.000 0.000 0.292 226 T C 0.757 175.462 174.700 0.008 0.000 1.064 226 T CA 0.431 62.537 62.100 0.010 0.000 1.011 226 T CB 1.631 70.510 68.868 0.018 0.000 1.152 226 T HN 0.895 nan 8.240 nan 0.000 0.510 227 G N 2.533 111.340 108.800 0.010 0.000 2.684 227 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.332 227 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.332 227 G C 1.358 176.261 174.900 0.004 0.000 1.306 227 G CA 1.199 46.304 45.100 0.008 0.000 1.002 227 G HN 1.263 nan 8.290 nan 0.000 0.545 228 S N 0.401 116.104 115.700 0.004 0.000 2.378 228 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 228 S C 2.857 177.456 174.600 -0.001 0.000 1.052 228 S CA 3.114 61.315 58.200 0.002 0.000 1.084 228 S CB -0.896 62.305 63.200 0.003 0.000 0.950 228 S HN 1.634 nan 8.310 nan 0.000 0.440 229 A N 0.984 123.804 122.820 -0.001 0.000 1.902 229 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 229 A C 2.149 179.728 177.584 -0.008 0.000 1.181 229 A CA 1.566 53.601 52.037 -0.004 0.000 0.623 229 A CB -0.694 18.304 19.000 -0.003 0.000 0.818 229 A HN 0.415 nan 8.150 nan 0.000 0.443 230 L N -0.424 120.795 121.223 -0.006 0.000 2.046 230 L HA -0.176 4.164 4.340 -0.000 0.000 0.208 230 L C 2.477 179.342 176.870 -0.010 0.000 1.077 230 L CA 2.703 57.537 54.840 -0.009 0.000 0.747 230 L CB -0.710 41.348 42.059 -0.002 0.000 0.896 230 L HN 0.508 nan 8.230 nan 0.000 0.432 231 Q N -0.298 119.498 119.800 -0.006 0.000 2.084 231 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 231 Q C 2.153 178.147 176.000 -0.010 0.000 0.978 231 Q CA 2.132 57.931 55.803 -0.006 0.000 0.844 231 Q CB -0.412 28.324 28.738 -0.004 0.000 0.898 231 Q HN 0.598 nan 8.270 nan 0.000 0.426 232 A N -0.206 122.609 122.820 -0.009 0.000 1.902 232 A HA -0.136 4.184 4.320 -0.000 0.000 0.217 232 A C 1.852 179.426 177.584 -0.017 0.000 1.181 232 A CA 1.474 53.505 52.037 -0.011 0.000 0.623 232 A CB -0.640 18.354 19.000 -0.009 0.000 0.818 232 A HN 0.419 nan 8.150 nan 0.000 0.443 233 L N -0.584 120.626 121.223 -0.020 0.000 2.083 233 L HA -0.037 4.303 4.340 -0.000 0.000 0.209 233 L C 1.091 177.943 176.870 -0.031 0.000 1.083 233 L CA 0.756 55.578 54.840 -0.030 0.000 0.752 233 L CB -1.441 40.596 42.059 -0.037 0.000 0.899 233 L HN 0.217 nan 8.230 nan 0.000 0.433 234 L N 0.000 121.208 121.223 -0.024 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 234 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502