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 2aj3_1_A DATA FIRST_RESID 2 DATA SEQUENCE LQMTQSPSFL SASVGDRVSI TcRASQDIQK FLAWYQLTPG DAPKLLMYSA DATA SEQUENCE STLQSGVPSR FSGSGSGTEF TLTISGLQPE DFATYYcQHL KRYPYTFGQG DATA SEQUENCE TKLEISRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDNKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR GE 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.850 176.870 -0.033 0.000 1.165 2 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 2 L CB 0.000 41.928 42.059 -0.218 0.000 0.961 3 Q N 4.261 124.054 119.800 -0.011 0.000 2.345 3 Q HA 0.748 5.088 4.340 0.000 0.000 0.268 3 Q C -1.465 174.560 176.000 0.040 0.000 1.054 3 Q CA -1.111 54.716 55.803 0.040 0.000 0.835 3 Q CB 2.873 31.643 28.738 0.053 0.000 1.339 3 Q HN 0.436 nan 8.270 nan 0.000 0.447 4 M N 2.136 121.785 119.600 0.081 0.000 2.205 4 M HA 0.403 4.883 4.480 0.000 0.000 0.344 4 M C -0.975 175.375 176.300 0.082 0.000 1.085 4 M CA -0.360 54.985 55.300 0.076 0.000 1.001 4 M CB 1.326 33.974 32.600 0.080 0.000 1.626 4 M HN 0.745 nan 8.290 nan 0.000 0.442 5 T N 3.276 117.874 114.554 0.075 0.000 2.792 5 T HA 0.506 4.856 4.350 0.000 0.000 0.280 5 T C -0.106 174.644 174.700 0.082 0.000 0.990 5 T CA -0.604 61.541 62.100 0.074 0.000 0.960 5 T CB 1.880 70.787 68.868 0.064 0.000 0.939 5 T HN 0.505 nan 8.240 nan 0.000 0.439 6 Q N 1.565 121.411 119.800 0.078 0.000 2.226 6 Q HA 0.729 5.069 4.340 0.000 0.000 0.256 6 Q C -0.625 175.417 176.000 0.069 0.000 0.962 6 Q CA -0.778 55.080 55.803 0.091 0.000 0.887 6 Q CB 1.731 30.518 28.738 0.082 0.000 1.282 6 Q HN 0.835 nan 8.270 nan 0.000 0.449 7 S N 0.750 116.500 115.700 0.083 0.000 2.570 7 S HA 0.506 4.976 4.470 0.000 0.000 0.286 7 S C -2.921 171.715 174.600 0.061 0.000 1.143 7 S CA -1.198 57.039 58.200 0.061 0.000 0.921 7 S CB 1.704 64.941 63.200 0.061 0.000 1.108 7 S HN 0.375 nan 8.310 nan 0.000 0.456 8 P HA 0.380 nan 4.420 nan 0.000 0.275 8 P C 0.302 177.603 177.300 0.001 0.000 1.266 8 P CA -0.438 62.690 63.100 0.047 0.000 0.793 8 P CB 0.871 32.612 31.700 0.068 0.000 1.074 9 S N -1.047 114.639 115.700 -0.023 0.000 2.458 9 S HA 0.184 4.654 4.470 0.000 0.000 0.223 9 S C 0.113 174.366 174.600 -0.578 0.000 1.019 9 S CA 0.716 58.757 58.200 -0.264 0.000 0.937 9 S CB -0.370 62.693 63.200 -0.229 0.000 0.788 9 S HN 0.396 nan 8.310 nan 0.000 0.511 10 F N 0.503 120.480 119.950 0.044 0.000 2.569 10 F HA 0.643 5.170 4.527 0.000 0.000 0.312 10 F C -0.673 175.162 175.800 0.058 0.000 1.109 10 F CA -0.982 57.051 58.000 0.055 0.000 0.919 10 F CB 1.755 40.783 39.000 0.047 0.000 1.211 10 F HN -0.123 nan 8.300 nan 0.000 0.446 11 L N 2.011 123.374 121.223 0.233 0.000 2.464 11 L HA 0.764 5.104 4.340 0.000 0.000 0.266 11 L C -1.209 175.775 176.870 0.189 0.000 0.965 11 L CA 0.008 54.943 54.840 0.158 0.000 0.833 11 L CB 2.049 44.150 42.059 0.070 0.000 1.296 11 L HN 0.527 nan 8.230 nan 0.000 0.405 12 S N 3.325 119.137 115.700 0.187 0.000 2.475 12 S HA 0.983 5.453 4.470 0.000 0.000 0.298 12 S C -0.498 174.226 174.600 0.206 0.000 1.119 12 S CA -0.153 58.192 58.200 0.242 0.000 1.085 12 S CB 1.695 65.042 63.200 0.245 0.000 1.028 12 S HN 0.942 nan 8.310 nan 0.000 0.489 13 A N 1.941 124.938 122.820 0.295 0.000 2.599 13 A HA 0.820 5.140 4.320 0.000 0.000 0.290 13 A C -0.656 177.135 177.584 0.345 0.000 1.101 13 A CA -0.775 51.404 52.037 0.237 0.000 0.674 13 A CB 1.020 20.091 19.000 0.118 0.000 1.277 13 A HN 0.609 nan 8.150 nan 0.000 0.419 14 S N -0.511 115.322 115.700 0.223 0.000 2.687 14 S HA 0.544 5.014 4.470 0.000 0.000 0.283 14 S C 0.033 174.792 174.600 0.265 0.000 1.170 14 S CA -0.564 57.741 58.200 0.175 0.000 1.008 14 S CB 1.449 64.692 63.200 0.072 0.000 1.026 14 S HN 0.775 nan 8.310 nan 0.000 0.541 15 V N 1.974 121.987 119.914 0.164 0.000 2.529 15 V HA 0.459 4.579 4.120 0.000 0.000 0.292 15 V C 1.403 177.564 176.094 0.112 0.000 1.028 15 V CA 1.256 63.672 62.300 0.194 0.000 1.074 15 V CB -0.104 31.757 31.823 0.063 0.000 0.958 15 V HN 1.279 nan 8.190 nan 0.000 0.481 16 G N 3.555 112.415 108.800 0.099 0.000 2.238 16 G HA2 -0.168 3.792 3.960 0.000 0.000 0.217 16 G HA3 -0.168 3.792 3.960 0.000 0.000 0.217 16 G C -0.021 174.885 174.900 0.010 0.000 0.996 16 G CA -0.072 45.050 45.100 0.037 0.000 0.632 16 G HN 0.633 nan 8.290 nan 0.000 0.503 17 D N 0.276 120.689 120.400 0.022 0.000 2.357 17 D HA 0.414 5.054 4.640 0.000 0.000 0.242 17 D C 0.628 176.885 176.300 -0.070 0.000 1.153 17 D CA -0.030 53.962 54.000 -0.014 0.000 0.918 17 D CB 0.730 41.533 40.800 0.006 0.000 1.181 17 D HN 0.332 nan 8.370 nan 0.000 0.435 18 R N 1.140 121.591 120.500 -0.081 0.000 2.265 18 R HA 0.436 4.776 4.340 0.000 0.000 0.328 18 R C -1.346 174.875 176.300 -0.131 0.000 0.969 18 R CA -0.498 55.529 56.100 -0.123 0.000 0.832 18 R CB 0.531 30.771 30.300 -0.101 0.000 1.139 18 R HN 0.149 nan 8.270 nan 0.000 0.457 19 V N 2.747 122.548 119.914 -0.189 0.000 2.815 19 V HA 0.491 4.611 4.120 0.000 0.000 0.314 19 V C -0.547 175.411 176.094 -0.227 0.000 1.064 19 V CA -0.606 61.581 62.300 -0.187 0.000 0.952 19 V CB 2.264 33.957 31.823 -0.217 0.000 1.020 19 V HN 0.944 nan 8.190 nan 0.000 0.439 20 S N 3.429 119.020 115.700 -0.183 0.000 2.571 20 S HA 0.764 5.234 4.470 0.000 0.000 0.284 20 S C -1.121 173.384 174.600 -0.159 0.000 1.128 20 S CA -0.648 57.436 58.200 -0.194 0.000 0.970 20 S CB 1.325 64.445 63.200 -0.133 0.000 1.039 20 S HN 0.473 nan 8.310 nan 0.000 0.485 21 I N 3.136 123.578 120.570 -0.212 0.000 2.412 21 I HA 0.502 4.672 4.170 0.000 0.000 0.296 21 I C 0.501 176.644 176.117 0.043 0.000 0.987 21 I CA -0.552 60.687 61.300 -0.103 0.000 1.180 21 I CB 2.330 40.228 38.000 -0.170 0.000 1.340 21 I HN 0.888 nan 8.210 nan 0.000 0.455 22 T N 1.585 116.236 114.554 0.161 0.000 2.940 22 T HA 0.593 4.943 4.350 0.000 0.000 0.288 22 T C -0.754 174.162 174.700 0.361 0.000 1.033 22 T CA -0.774 61.481 62.100 0.259 0.000 1.033 22 T CB 1.877 70.830 68.868 0.142 0.000 1.079 22 T HN 0.703 nan 8.240 nan 0.000 0.496 23 c N 2.336 121.159 118.600 0.371 0.000 2.516 23 c HA 0.762 5.332 4.570 0.000 0.000 0.338 23 c C -0.311 173.938 174.090 0.265 0.000 1.132 23 c CA -0.639 55.836 56.329 0.243 0.000 1.310 23 c CB 0.510 43.033 42.510 0.022 0.000 1.898 23 c HN 1.181 nan 8.230 nan 0.000 0.452 24 R N 3.830 124.435 120.500 0.174 0.000 2.787 24 R HA 0.861 5.201 4.340 0.000 0.000 0.271 24 R C -0.739 175.647 176.300 0.143 0.000 0.993 24 R CA -0.230 55.960 56.100 0.149 0.000 0.993 24 R CB 1.766 32.116 30.300 0.084 0.000 1.155 24 R HN 0.903 nan 8.270 nan 0.000 0.486 25 A N 1.022 123.924 122.820 0.136 0.000 2.356 25 A HA 0.278 4.598 4.320 0.000 0.000 0.310 25 A C 0.584 178.190 177.584 0.037 0.000 1.075 25 A CA -0.526 51.566 52.037 0.090 0.000 0.746 25 A CB 1.562 20.650 19.000 0.148 0.000 1.221 25 A HN 0.922 nan 8.150 nan 0.000 0.443 26 S N 1.507 117.210 115.700 0.006 0.000 2.465 26 S HA -0.076 4.394 4.470 0.000 0.000 0.241 26 S C 0.631 175.225 174.600 -0.010 0.000 1.000 26 S CA 1.399 59.598 58.200 -0.002 0.000 0.964 26 S CB -0.286 62.910 63.200 -0.008 0.000 0.763 26 S HN 0.765 nan 8.310 nan 0.000 0.512 27 Q N -0.221 119.567 119.800 -0.019 0.000 2.626 27 Q HA 0.423 4.763 4.340 0.000 0.000 0.300 27 Q C -1.949 174.057 176.000 0.010 0.000 0.988 27 Q CA -0.962 54.833 55.803 -0.014 0.000 0.761 27 Q CB 1.008 29.725 28.738 -0.036 0.000 1.494 27 Q HN 0.221 nan 8.270 nan 0.000 0.439 28 D N 1.207 121.619 120.400 0.019 0.000 2.343 28 D HA 0.194 4.834 4.640 0.000 0.000 0.255 28 D C 0.162 176.512 176.300 0.083 0.000 1.187 28 D CA -0.040 53.989 54.000 0.049 0.000 0.875 28 D CB 0.497 41.317 40.800 0.033 0.000 1.136 28 D HN 0.552 nan 8.370 nan 0.000 0.469 29 I N 0.254 120.918 120.570 0.156 0.000 3.947 29 I HA 0.127 4.297 4.170 0.000 0.000 0.327 29 I C 0.600 176.869 176.117 0.253 0.000 1.519 29 I CA -0.591 60.830 61.300 0.202 0.000 1.122 29 I CB -0.076 38.010 38.000 0.144 0.000 1.146 29 I HN 0.349 nan 8.210 nan 0.000 0.442 30 Q N 1.952 121.860 119.800 0.179 0.000 2.210 30 Q HA -0.316 4.024 4.340 0.000 0.000 0.400 30 Q C 0.262 176.315 176.000 0.088 0.000 0.660 30 Q CA 1.932 57.776 55.803 0.068 0.000 0.981 30 Q CB -1.616 27.089 28.738 -0.056 0.000 2.203 30 Q HN 0.545 nan 8.270 nan 0.000 0.888 31 K N 0.075 120.352 120.400 -0.205 0.000 2.438 31 K HA 0.300 4.620 4.320 0.000 0.000 0.206 31 K C 0.312 176.732 176.600 -0.301 0.000 1.081 31 K CA -0.037 56.144 56.287 -0.176 0.000 1.053 31 K CB 0.495 32.848 32.500 -0.245 0.000 0.908 31 K HN 0.200 nan 8.250 nan 0.000 0.556 32 F N 2.117 122.024 119.950 -0.071 0.000 2.659 32 F HA 0.155 4.682 4.527 0.000 0.000 0.356 32 F C 0.339 175.966 175.800 -0.288 0.000 1.273 32 F CA -0.127 57.782 58.000 -0.152 0.000 1.243 32 F CB -0.459 38.459 39.000 -0.138 0.000 1.683 32 F HN -0.123 nan 8.300 nan 0.000 0.679 33 L N 1.480 122.558 121.223 -0.242 0.000 2.493 33 L HA 0.864 5.204 4.340 0.000 0.000 0.265 33 L C -1.114 175.560 176.870 -0.326 0.000 0.954 33 L CA -0.413 54.156 54.840 -0.453 0.000 0.844 33 L CB 1.629 43.082 42.059 -1.009 0.000 1.302 33 L HN 0.265 nan 8.230 nan 0.000 0.405 34 A N 3.232 125.864 122.820 -0.313 0.000 2.384 34 A HA 0.864 5.184 4.320 0.000 0.000 0.312 34 A C -2.067 175.340 177.584 -0.294 0.000 1.113 34 A CA -0.485 51.431 52.037 -0.201 0.000 0.779 34 A CB 0.994 19.923 19.000 -0.118 0.000 1.307 34 A HN 0.728 nan 8.150 nan 0.000 0.436 35 W N -0.807 120.384 121.300 -0.182 0.000 2.719 35 W HA 0.720 5.380 4.660 0.000 0.000 0.352 35 W C -1.195 175.180 176.519 -0.241 0.000 1.085 35 W CA 0.093 57.432 57.345 -0.011 0.000 1.187 35 W CB 1.596 31.095 29.460 0.064 0.000 1.417 35 W HN 0.613 nan 8.180 nan 0.000 0.557 36 Y N 0.375 120.991 120.300 0.525 0.000 2.562 36 Y HA 0.322 4.873 4.550 0.000 0.000 0.345 36 Y C -0.458 175.629 175.900 0.312 0.000 1.045 36 Y CA -1.440 56.867 58.100 0.345 0.000 1.028 36 Y CB 2.204 40.824 38.460 0.267 0.000 1.297 36 Y HN 0.279 nan 8.280 nan 0.000 0.463 37 Q N 2.565 122.529 119.800 0.273 0.000 2.333 37 Q HA 0.658 4.998 4.340 0.000 0.000 0.267 37 Q C -1.965 174.044 176.000 0.015 0.000 1.012 37 Q CA -0.720 55.062 55.803 -0.035 0.000 0.824 37 Q CB 1.556 30.245 28.738 -0.080 0.000 1.290 37 Q HN 0.808 nan 8.270 nan 0.000 0.449 38 L N 3.783 124.988 121.223 -0.030 0.000 2.377 38 L HA 0.437 4.777 4.340 0.000 0.000 0.270 38 L C -0.759 176.112 176.870 0.002 0.000 0.991 38 L CA -0.397 54.460 54.840 0.029 0.000 0.851 38 L CB 2.006 44.134 42.059 0.115 0.000 1.218 38 L HN 0.721 nan 8.230 nan 0.000 0.420 39 T N 1.523 116.079 114.554 0.004 0.000 2.770 39 T HA 0.512 4.862 4.350 0.000 0.000 0.283 39 T C -2.510 172.203 174.700 0.023 0.000 0.988 39 T CA -2.129 59.982 62.100 0.018 0.000 0.957 39 T CB 1.492 70.374 68.868 0.023 0.000 0.930 39 T HN 0.263 nan 8.240 nan 0.000 0.443 40 P HA 0.215 nan 4.420 nan 0.000 0.258 40 P C 1.052 178.363 177.300 0.019 0.000 1.172 40 P CA 1.013 64.129 63.100 0.026 0.000 0.762 40 P CB 0.308 32.030 31.700 0.038 0.000 0.764 41 G N 2.515 111.321 108.800 0.010 0.000 2.259 41 G HA2 -0.141 3.819 3.960 0.000 0.000 0.217 41 G HA3 -0.141 3.819 3.960 0.000 0.000 0.217 41 G C -0.274 174.629 174.900 0.005 0.000 1.001 41 G CA -0.255 44.850 45.100 0.007 0.000 0.627 41 G HN 0.550 nan 8.290 nan 0.000 0.501 42 D N 0.645 121.048 120.400 0.006 0.000 2.340 42 D HA 0.710 5.350 4.640 0.000 0.000 0.243 42 D C 0.554 176.853 176.300 -0.001 0.000 0.988 42 D CA 0.474 54.477 54.000 0.005 0.000 0.959 42 D CB 1.499 42.306 40.800 0.012 0.000 1.226 42 D HN 0.633 nan 8.370 nan 0.000 0.509 43 A N 1.163 123.983 122.820 0.001 0.000 2.388 43 A HA 0.510 4.831 4.320 0.000 0.000 0.257 43 A C -2.184 175.406 177.584 0.009 0.000 1.095 43 A CA -0.962 51.073 52.037 -0.004 0.000 0.791 43 A CB -0.342 18.659 19.000 0.001 0.000 1.029 43 A HN 0.315 nan 8.150 nan 0.000 0.489 44 P HA 0.073 nan 4.420 nan 0.000 0.264 44 P C -0.489 176.876 177.300 0.108 0.000 1.183 44 P CA 0.299 63.423 63.100 0.040 0.000 0.763 44 P CB 0.398 32.084 31.700 -0.024 0.000 0.807 45 K N 3.294 123.778 120.400 0.139 0.000 2.244 45 K HA 0.360 4.680 4.320 0.000 0.000 0.260 45 K C -0.846 175.851 176.600 0.162 0.000 0.951 45 K CA -0.960 55.397 56.287 0.116 0.000 0.826 45 K CB 0.787 33.307 32.500 0.034 0.000 1.108 45 K HN 0.273 nan 8.250 nan 0.000 0.433 46 L N 5.613 126.898 121.223 0.103 0.000 2.367 46 L HA 0.190 4.530 4.340 0.000 0.000 0.275 46 L C -0.039 176.783 176.870 -0.080 0.000 1.129 46 L CA 0.474 55.263 54.840 -0.085 0.000 0.839 46 L CB 0.673 42.687 42.059 -0.074 0.000 1.133 46 L HN 0.854 nan 8.230 nan 0.000 0.453 47 L N 3.985 125.145 121.223 -0.104 0.000 2.653 47 L HA 0.421 4.762 4.340 0.000 0.000 0.230 47 L C 0.077 176.945 176.870 -0.004 0.000 1.055 47 L CA -0.030 54.758 54.840 -0.087 0.000 0.880 47 L CB 0.203 42.202 42.059 -0.100 0.000 1.195 47 L HN 0.611 nan 8.230 nan 0.000 0.492 48 M N -0.241 119.393 119.600 0.058 0.000 2.465 48 M HA 0.449 4.929 4.480 0.000 0.000 0.284 48 M C -1.830 174.561 176.300 0.151 0.000 1.212 48 M CA -0.600 54.767 55.300 0.111 0.000 0.910 48 M CB 2.103 34.823 32.600 0.201 0.000 1.725 48 M HN 0.087 nan 8.290 nan 0.000 0.477 49 Y N -0.015 120.280 120.300 -0.009 0.000 2.644 49 Y HA 0.759 5.309 4.550 0.000 0.000 0.338 49 Y C 0.262 176.146 175.900 -0.027 0.000 1.119 49 Y CA -1.256 56.816 58.100 -0.048 0.000 1.060 49 Y CB 0.975 39.401 38.460 -0.056 0.000 1.294 49 Y HN 0.729 nan 8.280 nan 0.000 0.472 50 S N 0.104 115.834 115.700 0.050 0.000 3.533 50 S HA -0.115 4.355 4.470 0.000 0.000 0.347 50 S C 1.083 175.622 174.600 -0.103 0.000 1.101 50 S CA 1.745 59.905 58.200 -0.067 0.000 1.009 50 S CB -1.788 61.366 63.200 -0.076 0.000 0.916 50 S HN 2.235 nan 8.310 nan 0.000 0.496 51 A N -1.066 121.717 122.820 -0.061 0.000 2.066 51 A HA -0.358 3.962 4.320 0.000 0.000 0.231 51 A C 1.610 179.250 177.584 0.094 0.000 0.465 51 A CA 2.518 54.591 52.037 0.060 0.000 1.110 51 A CB -2.281 16.818 19.000 0.165 0.000 1.434 51 A HN 2.055 nan 8.150 nan 0.000 0.706 52 S N -1.928 113.757 115.700 -0.026 0.000 2.780 52 S HA 0.447 4.917 4.470 0.000 0.000 0.248 52 S C 0.231 174.743 174.600 -0.146 0.000 1.036 52 S CA 0.891 59.064 58.200 -0.047 0.000 1.061 52 S CB 0.144 63.328 63.200 -0.025 0.000 1.037 52 S HN 0.921 nan 8.310 nan 0.000 0.584 53 T N 3.412 117.774 114.554 -0.320 0.000 2.727 53 T HA 0.362 4.712 4.350 0.000 0.000 0.298 53 T C -0.156 174.305 174.700 -0.399 0.000 0.942 53 T CA -0.387 61.433 62.100 -0.466 0.000 0.997 53 T CB 0.733 69.072 68.868 -0.882 0.000 0.917 53 T HN 0.392 nan 8.240 nan 0.000 0.487 54 L N 3.851 124.975 121.223 -0.165 0.000 2.462 54 L HA 0.152 4.492 4.340 0.000 0.000 0.272 54 L C 0.775 177.660 176.870 0.025 0.000 1.166 54 L CA -0.429 54.380 54.840 -0.052 0.000 0.880 54 L CB 0.775 42.826 42.059 -0.014 0.000 1.142 54 L HN 0.643 nan 8.230 nan 0.000 0.473 55 Q N 3.390 123.241 119.800 0.085 0.000 2.364 55 Q HA 0.046 4.386 4.340 0.000 0.000 0.267 55 Q C -0.360 175.685 176.000 0.076 0.000 0.999 55 Q CA 0.040 55.938 55.803 0.158 0.000 0.886 55 Q CB 0.930 29.726 28.738 0.097 0.000 1.243 55 Q HN 0.650 nan 8.270 nan 0.000 0.415 56 S N 2.974 118.725 115.700 0.084 0.000 2.546 56 S HA 0.374 4.844 4.470 0.000 0.000 0.290 56 S C 0.799 175.412 174.600 0.021 0.000 1.262 56 S CA 0.302 58.530 58.200 0.047 0.000 1.083 56 S CB -0.171 63.054 63.200 0.042 0.000 0.859 56 S HN 1.190 nan 8.310 nan 0.000 0.495 57 G N 1.675 110.484 108.800 0.014 0.000 2.140 57 G HA2 -0.184 3.776 3.960 0.000 0.000 0.211 57 G HA3 -0.184 3.776 3.960 0.000 0.000 0.211 57 G C -0.220 174.670 174.900 -0.016 0.000 1.013 57 G CA -0.231 44.871 45.100 0.004 0.000 0.705 57 G HN 0.792 nan 8.290 nan 0.000 0.508 58 V N 1.899 121.798 119.914 -0.024 0.000 2.444 58 V HA 0.531 4.651 4.120 0.000 0.000 0.294 58 V C -1.539 174.554 176.094 -0.001 0.000 1.022 58 V CA -1.758 60.496 62.300 -0.077 0.000 0.850 58 V CB 1.966 33.694 31.823 -0.159 0.000 0.992 58 V HN 0.245 nan 8.190 nan 0.000 0.426 59 P HA -0.026 nan 4.420 nan 0.000 0.261 59 P C 1.024 178.453 177.300 0.215 0.000 1.173 59 P CA 0.391 63.583 63.100 0.153 0.000 0.760 59 P CB 0.706 32.539 31.700 0.222 0.000 0.783 60 S N 3.609 119.382 115.700 0.122 0.000 2.528 60 S HA -0.213 4.257 4.470 0.000 0.000 0.244 60 S C 1.544 176.192 174.600 0.079 0.000 0.982 60 S CA 0.656 58.910 58.200 0.090 0.000 0.953 60 S CB -0.751 62.474 63.200 0.043 0.000 0.754 60 S HN 0.628 nan 8.310 nan 0.000 0.529 61 R N -0.413 120.140 120.500 0.088 0.000 2.237 61 R HA 0.118 4.459 4.340 0.000 0.000 0.219 61 R C -0.399 175.804 176.300 -0.162 0.000 1.080 61 R CA 0.400 56.466 56.100 -0.057 0.000 0.995 61 R CB -0.602 29.627 30.300 -0.118 0.000 0.875 61 R HN 0.423 nan 8.270 nan 0.000 0.462 62 F N 2.120 122.022 119.950 -0.079 0.000 2.411 62 F HA 0.289 4.816 4.527 0.000 0.000 0.350 62 F C 0.341 176.066 175.800 -0.124 0.000 1.114 62 F CA -0.296 57.631 58.000 -0.121 0.000 1.135 62 F CB 1.618 40.563 39.000 -0.092 0.000 1.120 62 F HN 0.061 nan 8.300 nan 0.000 0.495 63 S N 1.386 117.070 115.700 -0.026 0.000 2.536 63 S HA 0.881 5.351 4.470 0.000 0.000 0.271 63 S C -0.653 173.884 174.600 -0.105 0.000 1.134 63 S CA -0.897 57.273 58.200 -0.050 0.000 0.897 63 S CB 1.586 64.751 63.200 -0.059 0.000 1.094 63 S HN 0.885 nan 8.310 nan 0.000 0.473 64 G N 0.605 109.372 108.800 -0.055 0.000 2.473 64 G HA2 0.796 4.757 3.960 0.000 0.000 0.321 64 G HA3 0.796 4.757 3.960 0.000 0.000 0.321 64 G C -0.581 174.348 174.900 0.049 0.000 1.200 64 G CA -0.513 44.584 45.100 -0.006 0.000 0.963 64 G HN 1.573 nan 8.290 nan 0.000 0.483 65 S N -1.328 114.446 115.700 0.123 0.000 2.688 65 S HA 0.929 5.399 4.470 0.000 0.000 0.275 65 S C 0.007 174.718 174.600 0.185 0.000 1.175 65 S CA 0.008 58.270 58.200 0.103 0.000 0.818 65 S CB 1.419 64.640 63.200 0.034 0.000 1.157 65 S HN 2.652 nan 8.310 nan 0.000 0.482 66 G N -0.112 108.733 108.800 0.075 0.000 2.662 66 G HA2 0.432 4.392 3.960 0.000 0.000 0.686 66 G HA3 0.432 4.392 3.960 0.000 0.000 0.686 66 G C -0.473 174.402 174.900 -0.041 0.000 1.271 66 G CA -0.016 45.051 45.100 -0.055 0.000 0.816 66 G HN 2.441 nan 8.290 nan 0.000 0.608 67 S N -0.611 114.849 115.700 -0.401 0.000 2.586 67 S HA 0.966 5.436 4.470 0.000 0.000 0.277 67 S C 0.880 175.236 174.600 -0.407 0.000 1.131 67 S CA 0.695 58.786 58.200 -0.182 0.000 0.848 67 S CB 1.334 64.511 63.200 -0.038 0.000 1.091 67 S HN 3.225 nan 8.310 nan 0.000 0.453 68 G N 1.814 110.523 108.800 -0.152 0.000 2.972 68 G HA2 -0.239 3.721 3.960 0.000 0.000 0.265 68 G HA3 -0.239 3.721 3.960 0.000 0.000 0.265 68 G C 0.882 175.710 174.900 -0.119 0.000 1.506 68 G CA 1.064 46.093 45.100 -0.118 0.000 1.016 68 G HN 2.232 nan 8.290 nan 0.000 0.563 69 T N -1.474 112.933 114.554 -0.246 0.000 2.969 69 T HA 0.487 4.837 4.350 0.000 0.000 0.250 69 T C 0.656 175.219 174.700 -0.228 0.000 1.021 69 T CA 1.325 63.358 62.100 -0.112 0.000 1.003 69 T CB 0.757 69.594 68.868 -0.052 0.000 1.040 69 T HN 0.574 nan 8.240 nan 0.000 0.492 70 E N 0.395 120.285 120.200 -0.517 0.000 2.183 70 E HA 0.619 4.970 4.350 0.000 0.000 0.271 70 E C -1.680 174.467 176.600 -0.754 0.000 0.919 70 E CA -0.806 55.358 56.400 -0.394 0.000 0.781 70 E CB 1.508 31.097 29.700 -0.184 0.000 1.140 70 E HN 0.325 nan 8.360 nan 0.000 0.402 71 F N 0.099 120.107 119.950 0.097 0.000 2.599 71 F HA 0.450 4.977 4.527 0.000 0.000 0.311 71 F C -0.038 175.923 175.800 0.269 0.000 1.076 71 F CA -0.720 57.381 58.000 0.168 0.000 0.937 71 F CB 2.415 41.522 39.000 0.179 0.000 1.282 71 F HN 0.115 nan 8.300 nan 0.000 0.460 72 T N 2.823 117.627 114.554 0.417 0.000 2.921 72 T HA 0.529 4.879 4.350 0.000 0.000 0.297 72 T C -1.572 173.124 174.700 -0.006 0.000 1.013 72 T CA -0.434 61.795 62.100 0.216 0.000 0.990 72 T CB 1.711 70.616 68.868 0.062 0.000 1.023 72 T HN 0.469 nan 8.240 nan 0.000 0.447 73 L N 3.241 124.211 121.223 -0.422 0.000 2.307 73 L HA 0.743 5.083 4.340 0.000 0.000 0.284 73 L C -0.451 176.094 176.870 -0.542 0.000 1.023 73 L CA 0.276 54.592 54.840 -0.873 0.000 0.810 73 L CB 1.459 42.340 42.059 -1.964 0.000 1.231 73 L HN 0.637 nan 8.230 nan 0.000 0.423 74 T N 6.157 120.464 114.554 -0.411 0.000 2.861 74 T HA 0.620 4.970 4.350 0.000 0.000 0.287 74 T C -0.575 173.881 174.700 -0.407 0.000 1.003 74 T CA -0.232 61.662 62.100 -0.344 0.000 0.977 74 T CB 1.119 69.853 68.868 -0.223 0.000 0.996 74 T HN 0.398 nan 8.240 nan 0.000 0.448 75 I N 2.252 122.542 120.570 -0.467 0.000 2.418 75 I HA 0.386 4.556 4.170 0.000 0.000 0.287 75 I C 0.043 175.928 176.117 -0.387 0.000 1.008 75 I CA -0.733 60.207 61.300 -0.601 0.000 1.104 75 I CB 1.890 39.418 38.000 -0.786 0.000 1.264 75 I HN 0.467 nan 8.210 nan 0.000 0.438 76 S N 3.995 119.503 115.700 -0.319 0.000 2.457 76 S HA 0.558 5.028 4.470 0.000 0.000 0.289 76 S C 0.533 175.032 174.600 -0.168 0.000 1.163 76 S CA -0.397 57.686 58.200 -0.195 0.000 1.078 76 S CB 1.442 64.559 63.200 -0.138 0.000 0.987 76 S HN 1.070 nan 8.310 nan 0.000 0.482 77 G N 3.299 112.028 108.800 -0.117 0.000 2.438 77 G HA2 -0.212 3.748 3.960 0.000 0.000 0.272 77 G HA3 -0.212 3.748 3.960 0.000 0.000 0.272 77 G C -0.253 174.604 174.900 -0.072 0.000 0.991 77 G CA -0.544 44.515 45.100 -0.068 0.000 1.348 77 G HN 0.679 nan 8.290 nan 0.000 0.483 78 L N 1.207 122.388 121.223 -0.069 0.000 2.540 78 L HA 0.133 4.473 4.340 0.000 0.000 0.276 78 L C 1.031 177.981 176.870 0.133 0.000 1.212 78 L CA 0.204 55.013 54.840 -0.052 0.000 0.893 78 L CB 0.520 42.508 42.059 -0.118 0.000 1.138 78 L HN 0.445 nan 8.230 nan 0.000 0.491 79 Q N 4.147 124.041 119.800 0.157 0.000 2.215 79 Q HA 0.271 4.611 4.340 0.000 0.000 0.256 79 Q C -1.617 174.588 176.000 0.342 0.000 0.972 79 Q CA -1.948 53.977 55.803 0.202 0.000 0.889 79 Q CB 1.575 30.405 28.738 0.154 0.000 1.281 79 Q HN 0.256 nan 8.270 nan 0.000 0.456 80 P HA -0.233 nan 4.420 nan 0.000 0.218 80 P C 0.651 178.116 177.300 0.275 0.000 1.154 80 P CA 1.680 64.874 63.100 0.156 0.000 0.872 80 P CB 0.330 32.060 31.700 0.049 0.000 0.790 81 E N -1.338 119.001 120.200 0.230 0.000 2.502 81 E HA -0.079 4.271 4.350 0.000 0.000 0.194 81 E C 0.751 177.514 176.600 0.272 0.000 1.062 81 E CA 0.713 57.243 56.400 0.216 0.000 0.867 81 E CB -0.888 28.901 29.700 0.148 0.000 0.888 81 E HN 0.328 nan 8.360 nan 0.000 0.510 82 D N 0.332 120.931 120.400 0.332 0.000 2.347 82 D HA 0.002 4.642 4.640 0.000 0.000 0.213 82 D C -0.306 176.123 176.300 0.214 0.000 0.985 82 D CA 0.194 54.372 54.000 0.297 0.000 0.879 82 D CB -0.178 40.693 40.800 0.119 0.000 0.919 82 D HN 0.127 nan 8.370 nan 0.000 0.526 83 F N 1.289 121.342 119.950 0.173 0.000 2.566 83 F HA 0.400 4.927 4.527 0.000 0.000 0.349 83 F C 0.856 176.732 175.800 0.125 0.000 1.245 83 F CA -0.367 57.728 58.000 0.160 0.000 1.169 83 F CB 0.118 39.184 39.000 0.111 0.000 1.470 83 F HN -0.180 nan 8.300 nan 0.000 0.634 84 A N 1.092 124.022 122.820 0.184 0.000 2.733 84 A HA 0.821 5.141 4.320 0.000 0.000 0.299 84 A C -0.568 176.985 177.584 -0.052 0.000 1.252 84 A CA -0.702 51.360 52.037 0.041 0.000 0.677 84 A CB 0.735 19.692 19.000 -0.071 0.000 1.361 84 A HN 0.172 nan 8.150 nan 0.000 0.528 85 T N 0.646 115.108 114.554 -0.153 0.000 2.824 85 T HA 0.629 4.979 4.350 0.000 0.000 0.280 85 T C -1.496 173.009 174.700 -0.325 0.000 0.995 85 T CA 0.333 62.342 62.100 -0.152 0.000 1.009 85 T CB 0.398 69.226 68.868 -0.067 0.000 0.955 85 T HN 0.325 nan 8.240 nan 0.000 0.452 86 Y N 1.308 121.586 120.300 -0.037 0.000 2.429 86 Y HA 0.594 5.144 4.550 0.000 0.000 0.342 86 Y C -0.693 175.228 175.900 0.035 0.000 1.004 86 Y CA -0.979 57.206 58.100 0.142 0.000 1.075 86 Y CB 1.422 40.002 38.460 0.200 0.000 1.214 86 Y HN 0.573 nan 8.280 nan 0.000 0.455 87 Y N 1.221 121.816 120.300 0.492 0.000 2.421 87 Y HA 0.529 5.079 4.550 0.000 0.000 0.339 87 Y C -0.147 175.984 175.900 0.384 0.000 0.996 87 Y CA -1.510 56.816 58.100 0.376 0.000 1.046 87 Y CB 1.374 39.983 38.460 0.249 0.000 1.226 87 Y HN 0.766 nan 8.280 nan 0.000 0.445 88 c N 1.355 120.062 118.600 0.178 0.000 2.349 88 c HA 0.889 5.459 4.570 0.000 0.000 0.361 88 c C -0.490 173.555 174.090 -0.075 0.000 1.189 88 c CA -0.673 55.450 56.329 -0.344 0.000 2.155 88 c CB 1.300 43.155 42.510 -1.091 0.000 2.336 88 c HN 0.932 nan 8.230 nan 0.000 0.540 89 Q N 0.694 120.334 119.800 -0.266 0.000 2.353 89 Q HA 0.495 4.835 4.340 0.000 0.000 0.275 89 Q C -1.413 174.324 176.000 -0.439 0.000 1.029 89 Q CA -0.300 55.236 55.803 -0.444 0.000 0.848 89 Q CB 1.826 30.130 28.738 -0.723 0.000 1.390 89 Q HN 1.070 nan 8.270 nan 0.000 0.401 90 H N 1.316 120.115 119.070 -0.453 0.000 2.567 90 H HA 0.655 5.211 4.556 0.000 0.000 0.345 90 H C -0.886 174.071 175.328 -0.617 0.000 1.169 90 H CA -0.803 54.999 56.048 -0.411 0.000 1.227 90 H CB 1.162 30.765 29.762 -0.264 0.000 1.607 90 H HN 0.495 nan 8.280 nan 0.000 0.534 91 L N 2.144 123.015 121.223 -0.585 0.000 3.165 91 L HA 0.279 4.619 4.340 0.000 0.000 0.327 91 L C 1.337 177.833 176.870 -0.623 0.000 1.294 91 L CA -0.196 53.889 54.840 -1.258 0.000 0.838 91 L CB 0.642 42.109 42.059 -0.987 0.000 1.274 91 L HN 0.641 nan 8.230 nan 0.000 0.590 92 K N 1.914 122.251 120.400 -0.105 0.000 2.076 92 K HA 0.158 4.478 4.320 0.000 0.000 0.204 92 K C 0.405 176.896 176.600 -0.182 0.000 1.051 92 K CA 1.139 57.331 56.287 -0.158 0.000 0.949 92 K CB 0.347 32.865 32.500 0.030 0.000 0.726 92 K HN 0.475 nan 8.250 nan 0.000 0.443 93 R N -2.395 118.128 120.500 0.037 0.000 2.753 93 R HA 0.193 4.533 4.340 0.000 0.000 0.272 93 R C -1.350 174.936 176.300 -0.023 0.000 1.034 93 R CA -0.968 55.060 56.100 -0.120 0.000 0.869 93 R CB -0.086 30.166 30.300 -0.079 0.000 1.264 93 R HN -0.187 nan 8.270 nan 0.000 0.481 94 Y N 1.364 121.657 120.300 -0.012 0.000 2.346 94 Y HA 0.337 4.887 4.550 0.000 0.000 0.330 94 Y C -1.428 174.468 175.900 -0.007 0.000 1.178 94 Y CA -1.712 56.300 58.100 -0.146 0.000 1.331 94 Y CB 0.153 38.449 38.460 -0.273 0.000 1.253 94 Y HN 0.439 nan 8.280 nan 0.000 0.529 95 P HA 0.110 nan 4.420 nan 0.000 0.280 95 P C -1.281 176.159 177.300 0.233 0.000 1.244 95 P CA -0.287 62.905 63.100 0.153 0.000 0.784 95 P CB 0.632 32.396 31.700 0.106 0.000 0.913 96 Y N 1.456 121.756 120.300 0.000 0.000 2.346 96 Y HA 0.329 4.879 4.550 0.000 0.000 0.330 96 Y C 1.563 177.276 175.900 -0.312 0.000 1.178 96 Y CA -0.395 57.464 58.100 -0.401 0.000 1.331 96 Y CB 0.497 38.710 38.460 -0.412 0.000 1.253 96 Y HN 0.409 nan 8.280 nan 0.000 0.529 97 T N -0.161 114.200 114.554 -0.321 0.000 2.883 97 T HA 0.803 5.153 4.350 0.000 0.000 0.296 97 T C -1.058 173.514 174.700 -0.214 0.000 1.117 97 T CA -0.856 61.225 62.100 -0.031 0.000 1.006 97 T CB 1.526 70.524 68.868 0.217 0.000 1.191 97 T HN 0.149 nan 8.240 nan 0.000 0.508 98 F N -0.103 119.865 119.950 0.029 0.000 2.575 98 F HA 0.750 5.277 4.527 0.000 0.000 0.330 98 F C 1.186 177.043 175.800 0.096 0.000 1.056 98 F CA -0.774 57.249 58.000 0.038 0.000 0.964 98 F CB 1.329 40.335 39.000 0.010 0.000 1.258 98 F HN 1.016 nan 8.300 nan 0.000 0.484 99 G N 0.128 109.120 108.800 0.319 0.000 2.599 99 G HA2 0.282 4.242 3.960 0.000 0.000 0.264 99 G HA3 0.282 4.242 3.960 0.000 0.000 0.264 99 G C 0.370 175.435 174.900 0.276 0.000 1.200 99 G CA -0.458 44.771 45.100 0.216 0.000 0.896 99 G HN 0.647 nan 8.290 nan 0.000 0.536 100 Q N 0.155 120.050 119.800 0.158 0.000 2.515 100 Q HA 0.205 4.545 4.340 0.000 0.000 0.212 100 Q C 0.828 176.827 176.000 -0.001 0.000 0.970 100 Q CA 0.859 56.742 55.803 0.133 0.000 0.941 100 Q CB -0.783 27.995 28.738 0.068 0.000 0.998 100 Q HN 1.825 nan 8.270 nan 0.000 0.518 101 G N -0.046 108.653 108.800 -0.168 0.000 2.730 101 G HA2 -0.154 3.806 3.960 0.000 0.000 0.686 101 G HA3 -0.154 3.806 3.960 0.000 0.000 0.686 101 G C -0.954 173.708 174.900 -0.397 0.000 1.343 101 G CA -0.255 44.407 45.100 -0.730 0.000 0.826 101 G HN 0.270 nan 8.290 nan 0.000 0.582 102 T N 1.380 115.737 114.554 -0.329 0.000 2.949 102 T HA 0.501 4.851 4.350 0.000 0.000 0.300 102 T C 0.024 174.658 174.700 -0.110 0.000 0.988 102 T CA -0.588 61.408 62.100 -0.174 0.000 0.993 102 T CB 1.519 70.391 68.868 0.008 0.000 0.984 102 T HN 0.706 nan 8.240 nan 0.000 0.442 103 K N 3.434 123.720 120.400 -0.191 0.000 2.248 103 K HA 0.540 4.860 4.320 0.000 0.000 0.281 103 K C -0.910 175.779 176.600 0.148 0.000 1.054 103 K CA -0.824 55.463 56.287 -0.000 0.000 0.903 103 K CB 0.589 33.112 32.500 0.039 0.000 1.077 103 K HN 0.354 nan 8.250 nan 0.000 0.474 104 L N 4.708 126.050 121.223 0.197 0.000 2.280 104 L HA 0.367 4.707 4.340 0.000 0.000 0.287 104 L C -1.108 175.987 176.870 0.375 0.000 1.023 104 L CA -0.008 54.954 54.840 0.205 0.000 0.819 104 L CB 1.077 43.176 42.059 0.067 0.000 1.212 104 L HN 0.716 nan 8.230 nan 0.000 0.420 105 E N 4.360 124.836 120.200 0.460 0.000 2.320 105 E HA 0.618 4.968 4.350 0.000 0.000 0.264 105 E C -0.974 175.976 176.600 0.583 0.000 0.923 105 E CA -0.767 55.958 56.400 0.542 0.000 0.796 105 E CB 1.487 31.447 29.700 0.433 0.000 1.262 105 E HN 0.521 nan 8.360 nan 0.000 0.428 106 I N 2.208 122.916 120.570 0.230 0.000 2.395 106 I HA 0.188 4.358 4.170 0.000 0.000 0.289 106 I C 0.069 176.271 176.117 0.141 0.000 1.023 106 I CA -0.654 60.645 61.300 -0.003 0.000 1.350 106 I CB 1.132 38.870 38.000 -0.436 0.000 1.409 106 I HN 0.629 nan 8.210 nan 0.000 0.507 107 S N 7.154 122.930 115.700 0.127 0.000 2.586 107 S HA 0.780 5.250 4.470 0.000 0.000 0.274 107 S C -0.259 174.218 174.600 -0.206 0.000 1.281 107 S CA -0.737 57.504 58.200 0.068 0.000 1.035 107 S CB 1.672 64.944 63.200 0.120 0.000 0.962 107 S HN 0.836 nan 8.310 nan 0.000 0.512 108 R N -0.194 119.966 120.500 -0.566 0.000 2.829 108 R HA 0.558 4.898 4.340 0.000 0.000 0.267 108 R C -1.164 174.815 176.300 -0.535 0.000 1.051 108 R CA -1.047 54.739 56.100 -0.522 0.000 0.927 108 R CB -0.202 29.784 30.300 -0.522 0.000 1.292 108 R HN 0.472 nan 8.270 nan 0.000 0.445 109 T N 1.222 115.603 114.554 -0.287 0.000 2.903 109 T HA 0.238 4.588 4.350 0.000 0.000 0.314 109 T C 0.486 175.163 174.700 -0.038 0.000 1.078 109 T CA -0.238 61.789 62.100 -0.121 0.000 1.114 109 T CB 0.561 69.396 68.868 -0.054 0.000 0.987 109 T HN 0.496 nan 8.240 nan 0.000 0.548 110 V N -0.119 119.865 119.914 0.117 0.000 2.572 110 V HA 0.667 4.787 4.120 0.000 0.000 0.291 110 V C 0.167 176.407 176.094 0.243 0.000 1.039 110 V CA -1.035 61.434 62.300 0.281 0.000 1.055 110 V CB -0.191 31.757 31.823 0.208 0.000 0.969 110 V HN 1.025 nan 8.190 nan 0.000 0.482 111 A N 4.391 127.419 122.820 0.348 0.000 2.343 111 A HA 0.912 5.232 4.320 0.000 0.000 0.308 111 A C 0.182 177.923 177.584 0.261 0.000 1.092 111 A CA -0.243 51.941 52.037 0.244 0.000 0.751 111 A CB 1.247 20.358 19.000 0.185 0.000 1.203 111 A HN 2.023 nan 8.150 nan 0.000 0.452 112 A N 3.973 126.897 122.820 0.174 0.000 2.351 112 A HA 0.740 5.060 4.320 0.000 0.000 0.257 112 A C -2.252 175.311 177.584 -0.036 0.000 1.087 112 A CA -1.315 50.770 52.037 0.080 0.000 0.798 112 A CB -0.178 18.875 19.000 0.087 0.000 1.033 112 A HN 0.623 nan 8.150 nan 0.000 0.488 113 P HA 0.228 nan 4.420 nan 0.000 0.281 113 P C -0.660 176.534 177.300 -0.178 0.000 1.249 113 P CA -0.288 62.742 63.100 -0.118 0.000 0.810 113 P CB 1.123 32.598 31.700 -0.374 0.000 1.008 114 S N 0.942 116.521 115.700 -0.201 0.000 2.416 114 S HA 0.246 4.716 4.470 0.000 0.000 0.287 114 S C 0.209 174.335 174.600 -0.790 0.000 1.139 114 S CA -0.541 57.390 58.200 -0.448 0.000 1.058 114 S CB 0.090 63.063 63.200 -0.377 0.000 0.967 114 S HN 0.189 nan 8.310 nan 0.000 0.495 115 V N 5.717 125.209 119.914 -0.702 0.000 2.364 115 V HA 0.449 4.569 4.120 0.000 0.000 0.272 115 V C -0.724 175.014 176.094 -0.592 0.000 1.036 115 V CA -0.342 61.626 62.300 -0.554 0.000 0.880 115 V CB -0.141 31.501 31.823 -0.301 0.000 0.991 115 V HN 0.648 nan 8.190 nan 0.000 0.460 116 F N 4.820 124.737 119.950 -0.055 0.000 2.546 116 F HA 0.680 5.208 4.527 0.000 0.000 0.320 116 F C -0.065 175.619 175.800 -0.193 0.000 1.076 116 F CA -1.313 56.584 58.000 -0.170 0.000 0.928 116 F CB 1.800 40.663 39.000 -0.228 0.000 1.189 116 F HN 0.285 nan 8.300 nan 0.000 0.465 117 I N 2.130 122.640 120.570 -0.101 0.000 2.545 117 I HA 0.546 4.717 4.170 0.000 0.000 0.292 117 I C -1.789 174.156 176.117 -0.286 0.000 1.040 117 I CA -0.711 60.589 61.300 -0.000 0.000 1.068 117 I CB 1.475 39.615 38.000 0.234 0.000 1.251 117 I HN 0.418 nan 8.210 nan 0.000 0.424 118 F N 8.265 128.279 119.950 0.106 0.000 2.434 118 F HA 0.491 5.018 4.527 0.000 0.000 0.355 118 F C -2.095 173.638 175.800 -0.111 0.000 1.115 118 F CA -2.045 55.932 58.000 -0.039 0.000 1.010 118 F CB 1.058 40.062 39.000 0.007 0.000 1.234 118 F HN 0.246 nan 8.300 nan 0.000 0.439 119 P HA 0.168 nan 4.420 nan 0.000 0.273 119 P C -2.636 174.596 177.300 -0.114 0.000 1.250 119 P CA -1.339 61.603 63.100 -0.264 0.000 0.793 119 P CB 0.085 31.363 31.700 -0.703 0.000 1.011 120 P HA 0.032 nan 4.420 nan 0.000 0.269 120 P C 0.067 177.293 177.300 -0.123 0.000 1.215 120 P CA 0.119 63.084 63.100 -0.225 0.000 0.780 120 P CB 0.079 31.502 31.700 -0.463 0.000 0.898 121 S N 0.376 116.021 115.700 -0.093 0.000 2.584 121 S HA 0.148 4.618 4.470 0.000 0.000 0.273 121 S C 0.779 175.356 174.600 -0.039 0.000 1.311 121 S CA -0.507 57.663 58.200 -0.051 0.000 1.034 121 S CB 0.470 63.641 63.200 -0.048 0.000 0.939 121 S HN 0.345 nan 8.310 nan 0.000 0.513 122 D N 1.499 121.892 120.400 -0.011 0.000 2.158 122 D HA -0.187 4.453 4.640 0.000 0.000 0.197 122 D C 1.581 177.877 176.300 -0.007 0.000 0.995 122 D CA 1.619 55.622 54.000 0.005 0.000 0.846 122 D CB -0.190 40.619 40.800 0.015 0.000 0.941 122 D HN 0.897 nan 8.370 nan 0.000 0.456 123 E N 0.611 120.801 120.200 -0.016 0.000 2.085 123 E HA -0.232 4.118 4.350 0.000 0.000 0.194 123 E C 2.100 178.684 176.600 -0.027 0.000 0.994 123 E CA 1.009 57.398 56.400 -0.019 0.000 0.801 123 E CB 0.040 29.727 29.700 -0.023 0.000 0.743 123 E HN 0.269 nan 8.360 nan 0.000 0.453 124 Q N 0.254 120.028 119.800 -0.043 0.000 2.123 124 Q HA -0.136 4.204 4.340 0.000 0.000 0.199 124 Q C 2.285 178.255 176.000 -0.050 0.000 0.966 124 Q CA 0.898 56.668 55.803 -0.055 0.000 0.845 124 Q CB -0.025 28.663 28.738 -0.082 0.000 0.907 124 Q HN 0.361 nan 8.270 nan 0.000 0.439 125 L N 0.646 121.842 121.223 -0.045 0.000 2.127 125 L HA -0.216 4.124 4.340 0.000 0.000 0.211 125 L C 2.452 179.322 176.870 0.000 0.000 1.089 125 L CA 1.251 56.079 54.840 -0.020 0.000 0.757 125 L CB -0.388 41.681 42.059 0.017 0.000 0.899 125 L HN 0.195 nan 8.230 nan 0.000 0.434 126 K N 0.166 120.565 120.400 -0.002 0.000 2.015 126 K HA -0.259 4.061 4.320 0.000 0.000 0.216 126 K C 2.389 178.989 176.600 -0.000 0.000 1.052 126 K CA 2.199 58.487 56.287 0.003 0.000 0.937 126 K CB -0.427 32.072 32.500 -0.002 0.000 0.719 126 K HN 0.448 nan 8.250 nan 0.000 0.446 127 S N -0.738 114.957 115.700 -0.009 0.000 2.359 127 S HA -0.151 4.319 4.470 0.000 0.000 0.223 127 S C 1.580 176.177 174.600 -0.006 0.000 1.039 127 S CA 1.472 59.666 58.200 -0.010 0.000 1.042 127 S CB -0.413 62.775 63.200 -0.019 0.000 0.915 127 S HN 0.543 nan 8.310 nan 0.000 0.439 128 G N 0.095 108.891 108.800 -0.007 0.000 2.240 128 G HA2 0.117 4.077 3.960 0.000 0.000 0.181 128 G HA3 0.117 4.077 3.960 0.000 0.000 0.181 128 G C 0.007 174.904 174.900 -0.006 0.000 1.028 128 G CA 0.019 45.120 45.100 0.002 0.000 0.760 128 G HN 1.415 nan 8.290 nan 0.000 0.508 129 T N -2.128 112.407 114.554 -0.031 0.000 2.993 129 T HA 0.856 5.206 4.350 0.000 0.000 0.312 129 T C -0.390 174.243 174.700 -0.113 0.000 1.115 129 T CA 0.255 62.322 62.100 -0.055 0.000 1.027 129 T CB 2.213 71.049 68.868 -0.054 0.000 1.116 129 T HN 1.691 nan 8.240 nan 0.000 0.464 130 A N 1.962 124.678 122.820 -0.174 0.000 2.317 130 A HA 0.791 5.111 4.320 0.000 0.000 0.327 130 A C 0.000 177.396 177.584 -0.313 0.000 1.178 130 A CA -0.845 50.990 52.037 -0.338 0.000 0.817 130 A CB 1.217 19.812 19.000 -0.676 0.000 1.189 130 A HN 0.836 nan 8.150 nan 0.000 0.489 131 S N 1.197 116.721 115.700 -0.293 0.000 2.669 131 S HA 0.460 4.930 4.470 0.000 0.000 0.315 131 S C -0.492 173.973 174.600 -0.224 0.000 1.106 131 S CA -0.428 57.632 58.200 -0.235 0.000 1.107 131 S CB 1.039 64.149 63.200 -0.150 0.000 0.990 131 S HN 0.575 nan 8.310 nan 0.000 0.471 132 V N 4.035 123.783 119.914 -0.275 0.000 2.407 132 V HA 0.490 4.610 4.120 0.000 0.000 0.278 132 V C -0.069 176.039 176.094 0.023 0.000 1.037 132 V CA -0.611 61.615 62.300 -0.124 0.000 0.900 132 V CB 1.418 33.132 31.823 -0.181 0.000 0.983 132 V HN 0.589 nan 8.190 nan 0.000 0.459 133 V N 4.089 124.194 119.914 0.318 0.000 2.495 133 V HA 0.370 4.490 4.120 0.000 0.000 0.298 133 V C -0.182 176.307 176.094 0.658 0.000 1.031 133 V CA -0.484 62.095 62.300 0.465 0.000 0.871 133 V CB 1.802 33.787 31.823 0.269 0.000 0.988 133 V HN 1.022 nan 8.190 nan 0.000 0.432 134 c N 6.995 125.968 118.600 0.623 0.000 2.303 134 c HA 0.791 5.361 4.570 0.000 0.000 0.326 134 c C -0.471 173.771 174.090 0.253 0.000 1.285 134 c CA -0.578 55.933 56.329 0.304 0.000 1.675 134 c CB 0.398 42.823 42.510 -0.141 0.000 2.289 134 c HN 0.812 nan 8.230 nan 0.000 0.512 135 L N 7.076 128.454 121.223 0.258 0.000 2.333 135 L HA 0.740 5.080 4.340 0.000 0.000 0.280 135 L C -1.272 175.646 176.870 0.080 0.000 1.004 135 L CA -0.180 54.811 54.840 0.251 0.000 0.820 135 L CB 1.313 43.657 42.059 0.475 0.000 1.247 135 L HN 0.539 nan 8.230 nan 0.000 0.416 136 L N 5.226 126.487 121.223 0.064 0.000 2.276 136 L HA 0.513 4.853 4.340 0.000 0.000 0.286 136 L C -0.317 176.671 176.870 0.197 0.000 1.024 136 L CA -0.030 54.798 54.840 -0.021 0.000 0.826 136 L CB 0.842 42.787 42.059 -0.190 0.000 1.211 136 L HN 0.635 nan 8.230 nan 0.000 0.422 137 N N 2.765 121.540 118.700 0.126 0.000 2.400 137 N HA 0.369 5.109 4.740 0.000 0.000 0.288 137 N C -0.673 174.951 175.510 0.191 0.000 1.024 137 N CA -0.355 52.814 53.050 0.198 0.000 0.894 137 N CB 0.782 39.404 38.487 0.224 0.000 1.173 137 N HN 0.512 nan 8.380 nan 0.000 0.487 138 N N 1.785 120.559 118.700 0.123 0.000 2.586 138 N HA -0.234 4.506 4.740 0.000 0.000 0.282 138 N C -1.432 174.130 175.510 0.086 0.000 1.171 138 N CA 0.516 53.584 53.050 0.030 0.000 0.733 138 N CB -1.189 37.325 38.487 0.046 0.000 0.910 138 N HN 0.396 nan 8.380 nan 0.000 0.548 139 F N -0.383 119.583 119.950 0.027 0.000 2.603 139 F HA 0.813 5.340 4.527 0.000 0.000 0.317 139 F C -0.919 174.987 175.800 0.177 0.000 1.066 139 F CA -1.328 56.657 58.000 -0.025 0.000 0.941 139 F CB 1.260 40.062 39.000 -0.331 0.000 1.291 139 F HN 0.063 nan 8.300 nan 0.000 0.472 140 Y N 1.958 122.423 120.300 0.275 0.000 2.479 140 Y HA 0.639 5.189 4.550 0.000 0.000 0.338 140 Y C -3.044 173.151 175.900 0.491 0.000 1.055 140 Y CA -2.625 55.675 58.100 0.333 0.000 1.023 140 Y CB 2.673 41.258 38.460 0.208 0.000 1.287 140 Y HN 0.431 nan 8.280 nan 0.000 0.447 141 P HA 0.220 nan 4.420 nan 0.000 0.275 141 P C 0.239 177.407 177.300 -0.219 0.000 1.270 141 P CA -0.025 62.670 63.100 -0.674 0.000 0.791 141 P CB 0.725 32.180 31.700 -0.408 0.000 1.089 142 R N 0.251 120.380 120.500 -0.618 0.000 2.148 142 R HA -0.070 4.270 4.340 0.000 0.000 0.223 142 R C 0.705 176.974 176.300 -0.052 0.000 1.088 142 R CA 0.702 56.433 56.100 -0.614 0.000 0.985 142 R CB -0.168 29.408 30.300 -1.206 0.000 0.880 142 R HN 0.502 nan 8.270 nan 0.000 0.451 143 E N 0.465 120.606 120.200 -0.097 0.000 2.465 143 E HA 0.158 4.509 4.350 0.000 0.000 0.260 143 E C -1.537 175.107 176.600 0.073 0.000 0.980 143 E CA 0.250 56.623 56.400 -0.045 0.000 0.927 143 E CB 0.688 30.322 29.700 -0.109 0.000 0.934 143 E HN 0.375 nan 8.360 nan 0.000 0.459 144 A N 4.690 127.512 122.820 0.003 0.000 2.565 144 A HA 0.376 4.696 4.320 0.000 0.000 0.298 144 A C -1.387 176.143 177.584 -0.090 0.000 1.062 144 A CA -0.828 51.167 52.037 -0.071 0.000 0.723 144 A CB 1.431 20.247 19.000 -0.306 0.000 1.282 144 A HN 0.583 nan 8.150 nan 0.000 0.400 145 K N 1.387 121.725 120.400 -0.104 0.000 2.259 145 K HA 0.803 5.123 4.320 0.000 0.000 0.252 145 K C -1.619 174.906 176.600 -0.125 0.000 0.936 145 K CA -0.523 55.710 56.287 -0.089 0.000 0.810 145 K CB 2.029 34.488 32.500 -0.070 0.000 1.143 145 K HN 0.552 nan 8.250 nan 0.000 0.427 146 V N 3.851 123.696 119.914 -0.114 0.000 2.638 146 V HA 0.334 4.454 4.120 0.000 0.000 0.306 146 V C -1.175 174.822 176.094 -0.162 0.000 1.052 146 V CA -0.749 61.441 62.300 -0.183 0.000 0.885 146 V CB 1.849 33.550 31.823 -0.204 0.000 0.999 146 V HN 0.818 nan 8.190 nan 0.000 0.424 147 Q N 3.248 122.917 119.800 -0.217 0.000 2.304 147 Q HA 0.412 4.752 4.340 0.000 0.000 0.270 147 Q C -1.646 174.247 176.000 -0.178 0.000 1.035 147 Q CA -0.514 55.216 55.803 -0.123 0.000 0.781 147 Q CB 2.725 31.430 28.738 -0.056 0.000 1.261 147 Q HN 0.707 nan 8.270 nan 0.000 0.444 148 W N 2.233 123.540 121.300 0.011 0.000 2.316 148 W HA 0.372 5.032 4.660 0.000 0.000 0.321 148 W C 0.076 176.593 176.519 -0.004 0.000 1.203 148 W CA -0.269 57.090 57.345 0.022 0.000 1.214 148 W CB 0.922 30.410 29.460 0.047 0.000 1.169 148 W HN 0.227 nan 8.180 nan 0.000 0.561 149 K N 2.511 123.043 120.400 0.220 0.000 2.545 149 K HA 0.413 4.733 4.320 0.000 0.000 0.252 149 K C -1.099 175.509 176.600 0.015 0.000 0.948 149 K CA -0.944 55.390 56.287 0.078 0.000 0.827 149 K CB 1.804 34.310 32.500 0.011 0.000 1.128 149 K HN 0.321 nan 8.250 nan 0.000 0.429 150 V N -0.227 119.642 119.914 -0.075 0.000 2.350 150 V HA 0.344 4.464 4.120 0.000 0.000 0.276 150 V C -0.234 175.715 176.094 -0.243 0.000 1.028 150 V CA -0.609 61.513 62.300 -0.297 0.000 0.860 150 V CB 0.995 32.583 31.823 -0.392 0.000 0.990 150 V HN 0.834 nan 8.190 nan 0.000 0.453 151 D N 3.505 123.747 120.400 -0.262 0.000 2.751 151 D HA -0.288 4.352 4.640 0.000 0.000 0.233 151 D C 1.012 177.264 176.300 -0.079 0.000 1.149 151 D CA 1.456 55.376 54.000 -0.134 0.000 0.682 151 D CB -1.403 39.377 40.800 -0.034 0.000 1.068 151 D HN 1.170 nan 8.370 nan 0.000 0.429 152 N N -2.426 116.225 118.700 -0.082 0.000 2.924 152 N HA -0.294 4.446 4.740 0.000 0.000 0.210 152 N C 0.305 175.796 175.510 -0.032 0.000 0.902 152 N CA 0.978 53.999 53.050 -0.048 0.000 1.061 152 N CB -0.905 37.559 38.487 -0.038 0.000 0.985 152 N HN 0.439 nan 8.380 nan 0.000 0.600 153 A N 1.678 124.478 122.820 -0.034 0.000 2.524 153 A HA 0.381 4.701 4.320 0.000 0.000 0.250 153 A C 0.442 178.022 177.584 -0.006 0.000 1.078 153 A CA 0.134 52.161 52.037 -0.018 0.000 0.761 153 A CB 0.209 19.198 19.000 -0.018 0.000 1.012 153 A HN 0.310 nan 8.150 nan 0.000 0.500 154 L N 3.167 124.394 121.223 0.007 0.000 2.410 154 L HA 0.100 4.440 4.340 0.000 0.000 0.273 154 L C 0.497 177.392 176.870 0.041 0.000 1.152 154 L CA -0.261 54.594 54.840 0.026 0.000 0.855 154 L CB 0.536 42.605 42.059 0.018 0.000 1.129 154 L HN 0.694 nan 8.230 nan 0.000 0.463 155 Q N 2.189 122.038 119.800 0.083 0.000 2.221 155 Q HA 0.510 4.850 4.340 0.000 0.000 0.242 155 Q C -0.518 175.536 176.000 0.091 0.000 0.940 155 Q CA -0.251 55.606 55.803 0.092 0.000 0.896 155 Q CB 1.977 30.806 28.738 0.152 0.000 1.226 155 Q HN 0.567 nan 8.270 nan 0.000 0.463 156 S N -1.165 114.575 115.700 0.066 0.000 2.584 156 S HA 0.492 4.962 4.470 0.000 0.000 0.280 156 S C 0.107 174.733 174.600 0.042 0.000 1.162 156 S CA 0.449 58.684 58.200 0.059 0.000 0.951 156 S CB 0.602 63.827 63.200 0.042 0.000 1.108 156 S HN 0.913 nan 8.310 nan 0.000 0.464 157 G N 3.831 112.658 108.800 0.045 0.000 2.159 157 G HA2 -0.247 3.713 3.960 0.000 0.000 0.256 157 G HA3 -0.247 3.713 3.960 0.000 0.000 0.256 157 G C 0.129 175.038 174.900 0.015 0.000 0.977 157 G CA 0.542 45.659 45.100 0.030 0.000 0.652 157 G HN 1.336 nan 8.290 nan 0.000 0.531 158 N N -0.263 118.442 118.700 0.007 0.000 2.351 158 N HA 0.368 5.108 4.740 0.000 0.000 0.254 158 N C -0.002 175.466 175.510 -0.069 0.000 1.241 158 N CA 0.596 53.627 53.050 -0.032 0.000 0.883 158 N CB 0.290 38.749 38.487 -0.047 0.000 1.202 158 N HN 1.026 nan 8.380 nan 0.000 0.512 159 S N -1.075 114.619 115.700 -0.009 0.000 2.541 159 S HA 0.584 5.054 4.470 0.000 0.000 0.271 159 S C -1.085 173.562 174.600 0.078 0.000 1.133 159 S CA -0.712 57.497 58.200 0.015 0.000 0.876 159 S CB 2.534 65.809 63.200 0.125 0.000 1.105 159 S HN 0.146 nan 8.310 nan 0.000 0.470 160 Q N 0.553 120.405 119.800 0.087 0.000 2.484 160 Q HA 0.710 5.050 4.340 0.000 0.000 0.285 160 Q C -1.172 174.903 176.000 0.125 0.000 1.097 160 Q CA -0.907 54.949 55.803 0.088 0.000 0.802 160 Q CB 2.564 31.333 28.738 0.052 0.000 1.444 160 Q HN 0.905 nan 8.270 nan 0.000 0.429 161 E N -0.686 119.578 120.200 0.107 0.000 2.437 161 E HA 0.702 5.052 4.350 0.000 0.000 0.280 161 E C -1.595 175.060 176.600 0.093 0.000 1.044 161 E CA -0.820 55.650 56.400 0.116 0.000 0.826 161 E CB 1.880 31.656 29.700 0.126 0.000 1.358 161 E HN 0.559 nan 8.360 nan 0.000 0.459 162 S N -0.127 115.632 115.700 0.099 0.000 2.547 162 S HA 0.628 5.098 4.470 0.000 0.000 0.270 162 S C -1.321 173.347 174.600 0.113 0.000 1.150 162 S CA -0.730 57.526 58.200 0.092 0.000 0.850 162 S CB 1.537 64.784 63.200 0.077 0.000 1.118 162 S HN 0.485 nan 8.310 nan 0.000 0.461 163 V N 2.095 122.078 119.914 0.114 0.000 2.769 163 V HA 0.754 4.874 4.120 0.000 0.000 0.312 163 V C 0.787 176.955 176.094 0.123 0.000 1.061 163 V CA -0.298 62.087 62.300 0.141 0.000 0.931 163 V CB 2.003 33.913 31.823 0.146 0.000 1.010 163 V HN 1.209 nan 8.190 nan 0.000 0.433 164 T N 0.208 114.833 114.554 0.119 0.000 2.824 164 T HA 0.463 4.813 4.350 0.000 0.000 0.277 164 T C -0.124 174.654 174.700 0.130 0.000 0.975 164 T CA -0.698 61.456 62.100 0.090 0.000 0.966 164 T CB 1.041 69.935 68.868 0.044 0.000 1.054 164 T HN 0.551 nan 8.240 nan 0.000 0.533 165 E N 0.721 120.971 120.200 0.083 0.000 2.349 165 E HA 0.122 4.472 4.350 0.000 0.000 0.265 165 E C 0.168 176.719 176.600 -0.082 0.000 1.064 165 E CA -0.393 56.065 56.400 0.097 0.000 0.886 165 E CB 0.684 30.426 29.700 0.070 0.000 1.036 165 E HN 0.756 nan 8.360 nan 0.000 0.413 166 Q N 1.607 121.245 119.800 -0.270 0.000 2.368 166 Q HA -0.152 4.188 4.340 0.000 0.000 0.331 166 Q C -0.403 175.377 176.000 -0.366 0.000 1.086 166 Q CA 0.358 55.689 55.803 -0.787 0.000 1.031 166 Q CB 0.344 28.705 28.738 -0.627 0.000 1.125 166 Q HN 0.348 nan 8.270 nan 0.000 0.389 167 D N 2.093 122.280 120.400 -0.356 0.000 2.423 167 D HA -0.101 4.539 4.640 0.000 0.000 0.238 167 D C 1.161 177.363 176.300 -0.164 0.000 1.142 167 D CA 0.310 54.192 54.000 -0.197 0.000 0.884 167 D CB 0.689 41.389 40.800 -0.166 0.000 1.199 167 D HN 0.700 nan 8.370 nan 0.000 0.438 168 N N 3.185 121.820 118.700 -0.108 0.000 2.270 168 N HA -0.152 4.589 4.740 0.000 0.000 0.181 168 N C 0.848 176.300 175.510 -0.096 0.000 1.016 168 N CA 0.816 53.811 53.050 -0.092 0.000 0.870 168 N CB 0.022 38.477 38.487 -0.054 0.000 0.979 168 N HN 0.270 nan 8.380 nan 0.000 0.431 169 K N 1.167 121.516 120.400 -0.085 0.000 2.029 169 K HA -0.051 4.269 4.320 0.000 0.000 0.205 169 K C 1.006 177.554 176.600 -0.087 0.000 1.042 169 K CA 1.561 57.803 56.287 -0.074 0.000 0.949 169 K CB -0.348 32.120 32.500 -0.053 0.000 0.740 169 K HN 0.472 nan 8.250 nan 0.000 0.442 170 D N -0.955 119.388 120.400 -0.094 0.000 2.395 170 D HA 0.075 4.715 4.640 0.000 0.000 0.213 170 D C -0.208 176.017 176.300 -0.126 0.000 1.110 170 D CA -0.036 53.907 54.000 -0.095 0.000 0.835 170 D CB 0.325 41.086 40.800 -0.066 0.000 0.965 170 D HN -0.111 nan 8.370 nan 0.000 0.505 171 S N -0.689 114.911 115.700 -0.167 0.000 3.402 171 S HA -0.195 4.275 4.470 0.000 0.000 0.329 171 S C 0.582 175.066 174.600 -0.193 0.000 1.194 171 S CA 1.145 59.224 58.200 -0.203 0.000 0.951 171 S CB -2.545 60.549 63.200 -0.176 0.000 0.975 171 S HN 0.841 nan 8.310 nan 0.000 0.574 172 T N -1.284 113.143 114.554 -0.213 0.000 2.912 172 T HA 0.742 5.092 4.350 0.000 0.000 0.280 172 T C -0.330 174.101 174.700 -0.449 0.000 0.989 172 T CA -0.611 61.385 62.100 -0.173 0.000 0.995 172 T CB 1.035 69.848 68.868 -0.093 0.000 1.077 172 T HN 0.159 nan 8.240 nan 0.000 0.531 173 Y N -0.557 119.472 120.300 -0.452 0.000 2.549 173 Y HA 0.655 5.205 4.550 0.000 0.000 0.339 173 Y C 0.470 175.886 175.900 -0.805 0.000 1.053 173 Y CA -0.926 56.819 58.100 -0.593 0.000 1.105 173 Y CB 2.482 40.519 38.460 -0.705 0.000 1.258 173 Y HN 0.788 nan 8.280 nan 0.000 0.478 174 S N 1.803 117.374 115.700 -0.215 0.000 2.568 174 S HA 0.740 5.210 4.470 0.000 0.000 0.293 174 S C -1.613 173.152 174.600 0.275 0.000 1.089 174 S CA -0.816 57.423 58.200 0.065 0.000 0.945 174 S CB 1.958 65.207 63.200 0.082 0.000 1.077 174 S HN 0.575 nan 8.310 nan 0.000 0.485 175 L N 1.533 123.011 121.223 0.425 0.000 2.422 175 L HA 0.774 5.115 4.340 0.000 0.000 0.264 175 L C -0.985 176.002 176.870 0.195 0.000 0.984 175 L CA -0.208 54.811 54.840 0.298 0.000 0.819 175 L CB 2.136 44.378 42.059 0.305 0.000 1.330 175 L HN 0.701 nan 8.230 nan 0.000 0.410 176 S N 2.586 118.383 115.700 0.161 0.000 2.707 176 S HA 0.556 5.026 4.470 0.000 0.000 0.312 176 S C -1.021 173.681 174.600 0.171 0.000 1.116 176 S CA -0.377 57.919 58.200 0.160 0.000 1.078 176 S CB 1.443 64.721 63.200 0.131 0.000 0.997 176 S HN 0.656 nan 8.310 nan 0.000 0.477 177 S N 3.338 119.173 115.700 0.225 0.000 2.537 177 S HA 0.786 5.256 4.470 0.000 0.000 0.301 177 S C -0.712 174.165 174.600 0.462 0.000 1.092 177 S CA -0.270 58.124 58.200 0.324 0.000 1.048 177 S CB 1.373 64.766 63.200 0.322 0.000 1.053 177 S HN 0.743 nan 8.310 nan 0.000 0.501 178 T N 4.258 119.019 114.554 0.344 0.000 2.841 178 T HA 0.445 4.795 4.350 0.000 0.000 0.285 178 T C -1.290 173.297 174.700 -0.188 0.000 0.991 178 T CA -0.408 61.765 62.100 0.120 0.000 0.966 178 T CB 1.182 70.068 68.868 0.031 0.000 0.962 178 T HN 0.506 nan 8.240 nan 0.000 0.438 179 L N 4.142 124.950 121.223 -0.692 0.000 2.262 179 L HA 0.531 4.871 4.340 0.000 0.000 0.288 179 L C -0.208 176.369 176.870 -0.488 0.000 1.035 179 L CA 0.095 54.361 54.840 -0.957 0.000 0.820 179 L CB 0.790 41.783 42.059 -1.776 0.000 1.204 179 L HN 0.605 nan 8.230 nan 0.000 0.424 180 T N 6.763 121.137 114.554 -0.301 0.000 2.801 180 T HA 0.573 4.923 4.350 0.000 0.000 0.306 180 T C -0.080 174.531 174.700 -0.148 0.000 1.020 180 T CA -0.247 61.735 62.100 -0.196 0.000 0.948 180 T CB 0.163 68.955 68.868 -0.126 0.000 0.962 180 T HN 0.399 nan 8.240 nan 0.000 0.465 181 L N 1.960 123.098 121.223 -0.141 0.000 2.301 181 L HA 0.643 4.983 4.340 0.000 0.000 0.264 181 L C 0.851 177.701 176.870 -0.034 0.000 1.016 181 L CA -1.224 53.580 54.840 -0.060 0.000 0.821 181 L CB 1.921 43.977 42.059 -0.005 0.000 1.346 181 L HN 0.611 nan 8.230 nan 0.000 0.429 182 S N -0.508 115.203 115.700 0.018 0.000 2.614 182 S HA 0.143 4.613 4.470 0.000 0.000 0.265 182 S C 0.789 175.432 174.600 0.071 0.000 1.303 182 S CA -0.445 57.773 58.200 0.029 0.000 1.000 182 S CB 1.324 64.548 63.200 0.040 0.000 0.935 182 S HN 0.741 nan 8.310 nan 0.000 0.551 183 K N 0.704 121.141 120.400 0.061 0.000 2.026 183 K HA -0.117 4.204 4.320 0.000 0.000 0.208 183 K C 2.217 178.907 176.600 0.150 0.000 1.048 183 K CA 1.351 57.701 56.287 0.105 0.000 0.929 183 K CB -0.894 31.646 32.500 0.067 0.000 0.713 183 K HN 0.785 nan 8.250 nan 0.000 0.439 184 A N 0.895 123.778 122.820 0.105 0.000 2.015 184 A HA -0.162 4.158 4.320 0.000 0.000 0.219 184 A C 1.523 179.188 177.584 0.134 0.000 1.163 184 A CA 1.983 54.078 52.037 0.098 0.000 0.646 184 A CB -0.423 18.616 19.000 0.065 0.000 0.806 184 A HN 0.417 nan 8.150 nan 0.000 0.448 185 D N -2.491 118.009 120.400 0.167 0.000 2.234 185 D HA -0.052 4.588 4.640 0.000 0.000 0.205 185 D C 1.541 178.064 176.300 0.372 0.000 0.962 185 D CA 0.894 55.037 54.000 0.238 0.000 0.855 185 D CB -0.146 40.757 40.800 0.172 0.000 0.951 185 D HN 0.556 nan 8.370 nan 0.000 0.500 186 Y N 1.479 121.881 120.300 0.169 0.000 2.243 186 Y HA 0.036 4.586 4.550 0.000 0.000 0.293 186 Y C 1.454 177.499 175.900 0.241 0.000 1.124 186 Y CA 1.231 59.440 58.100 0.182 0.000 1.159 186 Y CB 0.077 38.534 38.460 -0.005 0.000 1.008 186 Y HN -0.070 nan 8.280 nan 0.000 0.527 187 E N -0.189 120.063 120.200 0.087 0.000 2.511 187 E HA -0.089 4.261 4.350 0.000 0.000 0.196 187 E C 1.642 178.226 176.600 -0.027 0.000 1.066 187 E CA 0.246 56.625 56.400 -0.035 0.000 0.871 187 E CB 0.053 29.774 29.700 0.035 0.000 0.863 187 E HN 0.451 nan 8.360 nan 0.000 0.520 188 K N -0.147 120.272 120.400 0.032 0.000 2.314 188 K HA 0.032 4.352 4.320 0.000 0.000 0.198 188 K C 0.086 176.442 176.600 -0.408 0.000 1.045 188 K CA 0.531 56.724 56.287 -0.157 0.000 0.988 188 K CB 0.293 32.687 32.500 -0.176 0.000 0.783 188 K HN 0.143 nan 8.250 nan 0.000 0.484 189 H N -1.329 117.723 119.070 -0.030 0.000 2.797 189 H HA 0.294 4.850 4.556 0.000 0.000 0.362 189 H C 0.329 175.569 175.328 -0.147 0.000 1.183 189 H CA -0.712 55.262 56.048 -0.124 0.000 1.197 189 H CB 1.695 31.313 29.762 -0.240 0.000 1.835 189 H HN -0.262 nan 8.280 nan 0.000 0.567 190 K N 0.141 120.478 120.400 -0.105 0.000 2.214 190 K HA 0.216 4.536 4.320 0.000 0.000 0.210 190 K C -0.188 176.279 176.600 -0.223 0.000 1.036 190 K CA 0.290 56.517 56.287 -0.099 0.000 0.958 190 K CB 0.630 33.086 32.500 -0.074 0.000 0.973 190 K HN 0.149 nan 8.250 nan 0.000 0.466 191 V N 2.851 122.561 119.914 -0.339 0.000 2.455 191 V HA 0.072 4.192 4.120 0.000 0.000 0.273 191 V C -0.948 174.736 176.094 -0.682 0.000 1.045 191 V CA -0.095 61.974 62.300 -0.386 0.000 0.976 191 V CB -0.043 31.646 31.823 -0.224 0.000 0.993 191 V HN 0.154 nan 8.190 nan 0.000 0.475 192 Y N 3.369 123.431 120.300 -0.396 0.000 2.464 192 Y HA 0.671 5.221 4.550 0.000 0.000 0.326 192 Y C 0.424 176.256 175.900 -0.112 0.000 0.969 192 Y CA -0.402 57.544 58.100 -0.257 0.000 1.270 192 Y CB 1.572 39.795 38.460 -0.396 0.000 1.103 192 Y HN 0.704 nan 8.280 nan 0.000 0.491 193 A N 2.029 124.914 122.820 0.109 0.000 2.317 193 A HA 0.604 4.924 4.320 0.000 0.000 0.327 193 A C -0.926 176.666 177.584 0.015 0.000 1.178 193 A CA -0.656 51.419 52.037 0.064 0.000 0.817 193 A CB 0.717 19.708 19.000 -0.015 0.000 1.189 193 A HN 0.842 nan 8.150 nan 0.000 0.489 194 c N 2.901 121.411 118.600 -0.149 0.000 2.264 194 c HA 0.590 5.160 4.570 0.000 0.000 0.322 194 c C 0.039 173.946 174.090 -0.305 0.000 1.210 194 c CA -0.450 55.596 56.329 -0.472 0.000 1.539 194 c CB -0.913 41.266 42.510 -0.552 0.000 2.167 194 c HN 0.907 nan 8.230 nan 0.000 0.463 195 E N 4.609 124.638 120.200 -0.284 0.000 2.115 195 E HA 0.519 4.869 4.350 0.000 0.000 0.282 195 E C -1.038 175.435 176.600 -0.211 0.000 0.987 195 E CA -0.294 55.991 56.400 -0.191 0.000 0.797 195 E CB 1.074 30.696 29.700 -0.129 0.000 1.086 195 E HN 0.646 nan 8.360 nan 0.000 0.397 196 V N 4.465 124.265 119.914 -0.189 0.000 2.398 196 V HA 0.292 4.413 4.120 0.000 0.000 0.286 196 V C -0.131 175.881 176.094 -0.137 0.000 1.026 196 V CA -0.594 61.590 62.300 -0.192 0.000 0.868 196 V CB 1.812 33.499 31.823 -0.226 0.000 0.982 196 V HN 0.728 nan 8.190 nan 0.000 0.443 197 T N 4.593 119.073 114.554 -0.124 0.000 2.772 197 T HA 0.597 4.947 4.350 0.000 0.000 0.288 197 T C -0.813 173.857 174.700 -0.050 0.000 0.994 197 T CA -0.323 61.727 62.100 -0.083 0.000 0.951 197 T CB 0.602 69.422 68.868 -0.080 0.000 0.933 197 T HN 0.858 nan 8.240 nan 0.000 0.447 198 H N 0.850 119.834 119.070 -0.144 0.000 3.016 198 H HA 0.322 4.878 4.556 0.000 0.000 0.362 198 H C 0.892 176.175 175.328 -0.074 0.000 1.233 198 H CA -0.662 55.303 56.048 -0.138 0.000 1.124 198 H CB 1.822 31.466 29.762 -0.196 0.000 1.850 198 H HN 0.491 nan 8.280 nan 0.000 0.549 199 Q N 2.183 121.453 119.800 -0.883 0.000 2.096 199 Q HA -0.090 4.250 4.340 0.000 0.000 0.204 199 Q C 1.423 177.291 176.000 -0.220 0.000 0.982 199 Q CA 2.150 57.660 55.803 -0.488 0.000 0.850 199 Q CB -0.492 27.958 28.738 -0.480 0.000 0.901 199 Q HN 0.891 nan 8.270 nan 0.000 0.422 200 G N 0.278 109.042 108.800 -0.060 0.000 2.679 200 G HA2 0.045 4.005 3.960 0.000 0.000 0.212 200 G HA3 0.045 4.005 3.960 0.000 0.000 0.212 200 G C 0.235 175.197 174.900 0.104 0.000 1.137 200 G CA -0.017 45.179 45.100 0.161 0.000 0.787 200 G HN 0.238 nan 8.290 nan 0.000 0.534 201 L N 1.743 123.007 121.223 0.067 0.000 2.295 201 L HA 0.187 4.528 4.340 0.000 0.000 0.281 201 L C 1.728 178.592 176.870 -0.011 0.000 1.018 201 L CA -0.482 54.372 54.840 0.022 0.000 0.841 201 L CB 1.707 43.773 42.059 0.012 0.000 1.218 201 L HN 0.190 nan 8.230 nan 0.000 0.424 202 S N 0.919 116.613 115.700 -0.010 0.000 2.400 202 S HA -0.129 4.341 4.470 0.000 0.000 0.234 202 S C 0.798 175.383 174.600 -0.025 0.000 1.049 202 S CA 0.902 59.091 58.200 -0.018 0.000 1.039 202 S CB -0.131 63.062 63.200 -0.012 0.000 0.856 202 S HN 0.567 nan 8.310 nan 0.000 0.465 203 S N 1.526 117.210 115.700 -0.026 0.000 2.541 203 S HA 0.585 5.056 4.470 0.000 0.000 0.271 203 S C -3.048 171.529 174.600 -0.038 0.000 1.133 203 S CA -1.340 56.841 58.200 -0.031 0.000 0.876 203 S CB 1.763 64.947 63.200 -0.027 0.000 1.105 203 S HN 0.064 nan 8.310 nan 0.000 0.470 204 P HA 0.039 nan 4.420 nan 0.000 0.261 204 P C -0.988 176.275 177.300 -0.061 0.000 1.165 204 P CA 0.081 63.146 63.100 -0.059 0.000 0.759 204 P CB 0.236 31.899 31.700 -0.062 0.000 0.772 205 V N 4.130 124.000 119.914 -0.075 0.000 2.617 205 V HA 0.396 4.516 4.120 0.000 0.000 0.298 205 V C 0.489 176.530 176.094 -0.088 0.000 1.048 205 V CA 0.011 62.266 62.300 -0.074 0.000 0.964 205 V CB 1.917 33.691 31.823 -0.081 0.000 1.004 205 V HN 0.477 nan 8.190 nan 0.000 0.466 206 T N 3.958 118.470 114.554 -0.071 0.000 2.840 206 T HA 0.464 4.814 4.350 0.000 0.000 0.287 206 T C -0.639 174.031 174.700 -0.049 0.000 0.991 206 T CA -0.620 61.437 62.100 -0.071 0.000 0.964 206 T CB 1.183 70.018 68.868 -0.055 0.000 0.954 206 T HN 0.629 nan 8.240 nan 0.000 0.438 207 K N 2.660 123.029 120.400 -0.052 0.000 2.358 207 K HA 0.721 5.041 4.320 0.000 0.000 0.260 207 K C -0.390 176.244 176.600 0.055 0.000 0.956 207 K CA -0.379 55.907 56.287 -0.001 0.000 0.834 207 K CB 0.877 33.364 32.500 -0.022 0.000 1.102 207 K HN 0.650 nan 8.250 nan 0.000 0.431 208 S N 2.780 118.543 115.700 0.105 0.000 2.794 208 S HA 0.868 5.338 4.470 0.000 0.000 0.299 208 S C -0.961 173.802 174.600 0.273 0.000 1.179 208 S CA -0.810 57.481 58.200 0.152 0.000 0.838 208 S CB 0.630 63.842 63.200 0.020 0.000 1.206 208 S HN 0.691 nan 8.310 nan 0.000 0.523 209 F N -1.199 118.837 119.950 0.144 0.000 2.741 209 F HA 0.686 5.213 4.527 0.000 0.000 0.313 209 F C -1.608 174.290 175.800 0.164 0.000 1.153 209 F CA -1.175 56.906 58.000 0.134 0.000 0.931 209 F CB 0.824 39.909 39.000 0.142 0.000 1.335 209 F HN 0.645 nan 8.300 nan 0.000 0.460 210 N N 1.237 120.099 118.700 0.269 0.000 2.408 210 N HA 0.318 5.058 4.740 0.000 0.000 0.280 210 N C -1.085 174.622 175.510 0.329 0.000 1.002 210 N CA -1.067 52.075 53.050 0.153 0.000 0.907 210 N CB 1.612 40.163 38.487 0.106 0.000 1.161 210 N HN 0.577 nan 8.380 nan 0.000 0.488 211 R N 2.069 122.726 120.500 0.261 0.000 2.538 211 R HA 0.019 4.359 4.340 0.000 0.000 0.282 211 R C 0.424 176.829 176.300 0.176 0.000 1.009 211 R CA 0.739 57.009 56.100 0.282 0.000 1.063 211 R CB -0.144 30.190 30.300 0.056 0.000 0.945 211 R HN 0.880 nan 8.270 nan 0.000 0.414 212 G N 3.007 111.918 108.800 0.185 0.000 2.351 212 G HA2 -0.302 3.658 3.960 0.000 0.000 0.297 212 G HA3 -0.302 3.658 3.960 0.000 0.000 0.297 212 G C -0.269 174.695 174.900 0.106 0.000 1.054 212 G CA 0.805 45.975 45.100 0.118 0.000 1.123 212 G HN 0.785 nan 8.290 nan 0.000 0.512 213 E N 0.000 120.277 120.200 0.129 0.000 2.725 213 E HA 0.000 4.350 4.350 0.000 0.000 0.291 213 E CA 0.000 56.463 56.400 0.105 0.000 0.976 213 E CB 0.000 29.769 29.700 0.115 0.000 0.812 213 E HN 0.000 nan 8.360 nan 0.000 0.440