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 3efw_1_A DATA FIRST_RESID 126 DATA SEQUENCE RQWALEDFEI GRPLGKGKFG NVYLAREKQS KFILALKVLF KAQLEKAGVE DATA SEQUENCE HQLRREVEIQ SHLRHPNILR LYGYFHDATR VYLILEYAPL GTVYRELQKL DATA SEQUENCE SKFDEQRTAT YITELANALS YCHSKRVIHR DIKPENLLLG SAGELKIADF DATA SEQUENCE XXXXXXXXXX XXXXXXXLDY LPPEMIEXXX XXXKVDLWSL GVLCYEFLVG DATA SEQUENCE KPPFEANTYQ ETYKRISRVE FTFPDFVTEG ARDLISRLLK HNPSQRPMLR DATA SEQUENCE EVLEHPWITA NSS 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 126 R HA 0.000 nan 4.340 nan 0.000 0.208 126 R C 0.000 176.024 176.300 -0.460 0.000 0.893 126 R CA 0.000 55.833 56.100 -0.444 0.000 0.921 126 R CB 0.000 29.899 30.300 -0.668 0.000 0.687 127 Q N 2.160 121.670 119.800 -0.482 0.000 2.626 127 Q HA 0.310 4.651 4.340 0.001 0.000 0.239 127 Q C -0.947 174.829 176.000 -0.374 0.000 1.101 127 Q CA -0.610 54.995 55.803 -0.331 0.000 0.918 127 Q CB 0.274 28.880 28.738 -0.220 0.000 1.151 127 Q HN 0.670 nan 8.270 nan 0.000 0.531 128 W N 1.554 122.712 121.300 -0.237 0.000 2.112 128 W HA 0.389 5.049 4.660 0.001 0.000 0.349 128 W C 0.442 176.478 176.519 -0.804 0.000 1.289 128 W CA -0.165 56.917 57.345 -0.438 0.000 1.256 128 W CB 0.670 29.931 29.460 -0.331 0.000 1.148 128 W HN 0.546 nan 8.180 nan 0.000 0.590 129 A N 1.119 123.538 122.820 -0.668 0.000 2.609 129 A HA 0.443 4.763 4.320 0.001 0.000 0.291 129 A C -0.216 177.048 177.584 -0.533 0.000 1.096 129 A CA -0.791 50.774 52.037 -0.787 0.000 0.684 129 A CB 1.075 19.881 19.000 -0.323 0.000 1.282 129 A HN 0.670 nan 8.150 nan 0.000 0.412 130 L N 0.660 121.753 121.223 -0.217 0.000 2.191 130 L HA -0.090 4.251 4.340 0.001 0.000 0.212 130 L C 2.200 179.114 176.870 0.075 0.000 1.103 130 L CA 2.951 57.822 54.840 0.052 0.000 0.769 130 L CB -0.636 41.383 42.059 -0.066 0.000 0.908 130 L HN 0.925 nan 8.230 nan 0.000 0.438 131 E N -2.034 118.148 120.200 -0.030 0.000 2.333 131 E HA -0.215 4.135 4.350 0.001 0.000 0.198 131 E C 0.976 177.526 176.600 -0.084 0.000 1.007 131 E CA 1.243 57.617 56.400 -0.044 0.000 0.845 131 E CB -0.424 29.235 29.700 -0.069 0.000 0.766 131 E HN 0.453 nan 8.360 nan 0.000 0.507 132 D N -0.233 120.069 120.400 -0.162 0.000 2.349 132 D HA 0.074 4.714 4.640 0.001 0.000 0.224 132 D C -0.578 175.341 176.300 -0.634 0.000 1.029 132 D CA 0.526 54.278 54.000 -0.413 0.000 0.879 132 D CB 0.041 40.510 40.800 -0.552 0.000 0.906 132 D HN 0.167 nan 8.370 nan 0.000 0.528 133 F N 0.225 120.169 119.950 -0.010 0.000 2.565 133 F HA 0.313 4.841 4.527 0.001 0.000 0.313 133 F C 0.443 176.234 175.800 -0.014 0.000 1.091 133 F CA -1.201 56.799 58.000 -0.000 0.000 0.915 133 F CB 1.894 40.904 39.000 0.016 0.000 1.208 133 F HN -0.413 nan 8.300 nan 0.000 0.453 134 E N 2.836 123.133 120.200 0.163 0.000 2.174 134 E HA 0.411 4.761 4.350 0.001 0.000 0.282 134 E C -0.988 175.656 176.600 0.073 0.000 0.992 134 E CA -0.576 55.872 56.400 0.080 0.000 0.803 134 E CB 0.837 30.561 29.700 0.040 0.000 1.090 134 E HN 0.350 nan 8.360 nan 0.000 0.396 135 I N 4.004 124.592 120.570 0.030 0.000 2.342 135 I HA 0.294 4.464 4.170 0.001 0.000 0.291 135 I C 0.907 177.017 176.117 -0.011 0.000 1.010 135 I CA 0.023 61.319 61.300 -0.008 0.000 1.308 135 I CB 0.691 38.638 38.000 -0.087 0.000 1.400 135 I HN 0.635 nan 8.210 nan 0.000 0.488 136 G N 6.727 115.528 108.800 0.002 0.000 2.890 136 G HA2 0.455 4.415 3.960 0.001 0.000 0.189 136 G HA3 0.455 4.415 3.960 0.001 0.000 0.189 136 G C -0.051 174.875 174.900 0.045 0.000 1.342 136 G CA -0.805 44.296 45.100 0.001 0.000 1.026 136 G HN 0.671 nan 8.290 nan 0.000 0.579 137 R N -0.003 120.516 120.500 0.031 0.000 2.643 137 R HA 0.297 4.638 4.340 0.001 0.000 0.270 137 R C -2.633 173.738 176.300 0.118 0.000 1.061 137 R CA -0.814 55.325 56.100 0.065 0.000 1.107 137 R CB -0.023 30.291 30.300 0.024 0.000 0.999 137 R HN 0.087 nan 8.270 nan 0.000 0.460 138 P HA -0.004 nan 4.420 nan 0.000 0.268 138 P C -0.286 176.995 177.300 -0.032 0.000 1.205 138 P CA 0.020 63.147 63.100 0.045 0.000 0.771 138 P CB 0.497 32.220 31.700 0.039 0.000 0.858 139 L N 1.438 122.598 121.223 -0.105 0.000 2.808 139 L HA 0.443 4.784 4.340 0.001 0.000 0.246 139 L C 0.940 177.770 176.870 -0.066 0.000 1.153 139 L CA -0.021 54.795 54.840 -0.040 0.000 0.956 139 L CB -0.286 41.781 42.059 0.012 0.000 1.270 139 L HN 0.684 nan 8.230 nan 0.000 0.528 140 G N 1.291 110.018 108.800 -0.121 0.000 2.497 140 G HA2 -0.112 3.848 3.960 0.001 0.000 0.686 140 G HA3 -0.112 3.848 3.960 0.001 0.000 0.686 140 G C -0.787 174.023 174.900 -0.151 0.000 1.288 140 G CA -0.795 44.242 45.100 -0.105 0.000 0.899 140 G HN 0.174 nan 8.290 nan 0.000 0.608 141 K N -0.057 120.273 120.400 -0.116 0.000 2.126 141 K HA 0.761 5.082 4.320 0.001 0.000 0.257 141 K C 0.619 177.149 176.600 -0.118 0.000 1.007 141 K CA -0.051 56.164 56.287 -0.120 0.000 0.928 141 K CB 1.625 34.068 32.500 -0.095 0.000 1.013 141 K HN 1.585 nan 8.250 nan 0.000 0.473 142 G N -0.662 108.066 108.800 -0.120 0.000 2.827 142 G HA2 0.489 4.450 3.960 0.001 0.000 0.296 142 G HA3 0.489 4.450 3.960 0.001 0.000 0.296 142 G C -1.442 173.380 174.900 -0.130 0.000 1.362 142 G CA -0.848 44.179 45.100 -0.121 0.000 0.809 142 G HN 0.685 nan 8.290 nan 0.000 0.522 143 K N -0.630 119.694 120.400 -0.126 0.000 2.336 143 K HA 0.550 4.871 4.320 0.001 0.000 0.290 143 K C 0.137 176.731 176.600 -0.010 0.000 1.067 143 K CA -0.081 56.104 56.287 -0.170 0.000 0.962 143 K CB -1.189 31.259 32.500 -0.088 0.000 1.008 143 K HN 1.354 nan 8.250 nan 0.000 0.467 144 F N -0.578 119.334 119.950 -0.063 0.000 2.893 144 F HA -0.110 4.418 4.527 0.001 0.000 0.287 144 F C 0.845 176.637 175.800 -0.013 0.000 0.766 144 F CA 1.158 59.136 58.000 -0.037 0.000 1.362 144 F CB -1.563 37.411 39.000 -0.043 0.000 1.518 144 F HN 1.301 nan 8.300 nan 0.000 0.417 145 G N -0.127 108.717 108.800 0.074 0.000 2.345 145 G HA2 0.273 4.234 3.960 0.001 0.000 0.310 145 G HA3 0.273 4.234 3.960 0.001 0.000 0.310 145 G C -1.281 173.599 174.900 -0.033 0.000 1.476 145 G CA -0.828 44.315 45.100 0.071 0.000 0.978 145 G HN 0.228 nan 8.290 nan 0.000 0.656 146 N N -1.058 117.615 118.700 -0.045 0.000 2.530 146 N HA 0.511 5.251 4.740 0.001 0.000 0.277 146 N C -0.295 174.976 175.510 -0.397 0.000 1.168 146 N CA -0.543 52.356 53.050 -0.252 0.000 0.979 146 N CB 2.125 40.417 38.487 -0.325 0.000 1.141 146 N HN 0.325 nan 8.380 nan 0.000 0.459 147 V N 2.639 122.267 119.914 -0.477 0.000 2.435 147 V HA 0.353 4.474 4.120 0.001 0.000 0.290 147 V C -0.991 174.795 176.094 -0.513 0.000 1.030 147 V CA -0.559 61.526 62.300 -0.358 0.000 0.881 147 V CB 0.399 32.121 31.823 -0.168 0.000 0.983 147 V HN 0.542 nan 8.190 nan 0.000 0.445 148 Y N 3.060 123.344 120.300 -0.026 0.000 2.446 148 Y HA 0.483 5.034 4.550 0.001 0.000 0.345 148 Y C 0.054 175.909 175.900 -0.075 0.000 0.984 148 Y CA -1.083 56.994 58.100 -0.037 0.000 1.058 148 Y CB 1.527 39.973 38.460 -0.023 0.000 1.220 148 Y HN 0.374 nan 8.280 nan 0.000 0.455 149 L N 3.111 124.349 121.223 0.026 0.000 2.490 149 L HA 0.543 4.883 4.340 0.001 0.000 0.274 149 L C -0.168 176.670 176.870 -0.053 0.000 1.201 149 L CA 0.537 55.292 54.840 -0.140 0.000 0.869 149 L CB 0.119 42.026 42.059 -0.254 0.000 1.123 149 L HN 0.917 nan 8.230 nan 0.000 0.484 150 A N 3.878 126.649 122.820 -0.081 0.000 2.587 150 A HA 0.913 5.234 4.320 0.001 0.000 0.293 150 A C -0.671 176.923 177.584 0.017 0.000 1.087 150 A CA -0.325 51.713 52.037 0.001 0.000 0.692 150 A CB 1.590 20.600 19.000 0.018 0.000 1.291 150 A HN 0.850 nan 8.150 nan 0.000 0.407 151 R N 0.919 121.478 120.500 0.098 0.000 2.514 151 R HA 0.708 5.049 4.340 0.001 0.000 0.296 151 R C -0.635 175.756 176.300 0.151 0.000 1.012 151 R CA -0.201 55.949 56.100 0.084 0.000 0.897 151 R CB 0.812 31.122 30.300 0.018 0.000 1.184 151 R HN 0.958 nan 8.270 nan 0.000 0.440 152 E N 1.845 122.136 120.200 0.152 0.000 2.257 152 E HA 0.062 4.413 4.350 0.001 0.000 0.278 152 E C -0.025 176.542 176.600 -0.054 0.000 1.049 152 E CA -0.181 56.198 56.400 -0.035 0.000 0.876 152 E CB 0.798 30.493 29.700 -0.008 0.000 1.035 152 E HN 0.616 nan 8.360 nan 0.000 0.419 153 K N 2.613 122.937 120.400 -0.127 0.000 2.209 153 K HA -0.142 4.179 4.320 0.001 0.000 0.204 153 K C 1.677 178.238 176.600 -0.065 0.000 1.048 153 K CA 0.882 57.122 56.287 -0.079 0.000 0.940 153 K CB 0.177 32.620 32.500 -0.095 0.000 0.729 153 K HN 0.465 nan 8.250 nan 0.000 0.451 154 Q N -0.198 119.552 119.800 -0.084 0.000 2.378 154 Q HA -0.025 4.315 4.340 0.001 0.000 0.205 154 Q C 1.368 177.355 176.000 -0.023 0.000 0.954 154 Q CA 1.282 57.049 55.803 -0.060 0.000 0.901 154 Q CB 0.643 29.337 28.738 -0.073 0.000 0.981 154 Q HN 0.376 nan 8.270 nan 0.000 0.483 155 S N -3.519 112.187 115.700 0.009 0.000 2.733 155 S HA 0.273 4.743 4.470 0.001 0.000 0.270 155 S C 1.016 175.667 174.600 0.084 0.000 1.062 155 S CA 0.564 58.788 58.200 0.039 0.000 1.256 155 S CB 0.565 63.789 63.200 0.040 0.000 1.187 155 S HN 0.214 nan 8.310 nan 0.000 0.666 156 K N 0.631 121.075 120.400 0.073 0.000 3.495 156 K HA -0.233 4.088 4.320 0.001 0.000 0.315 156 K C 0.023 176.703 176.600 0.133 0.000 1.301 156 K CA 1.451 57.785 56.287 0.078 0.000 0.985 156 K CB -2.916 29.619 32.500 0.058 0.000 1.244 156 K HN 0.800 nan 8.250 nan 0.000 0.433 157 F N 1.278 121.227 119.950 -0.002 0.000 2.529 157 F HA 0.514 5.041 4.527 0.001 0.000 0.365 157 F C 0.729 176.547 175.800 0.031 0.000 1.102 157 F CA -1.593 56.410 58.000 0.005 0.000 1.271 157 F CB 0.558 39.538 39.000 -0.032 0.000 1.120 157 F HN 0.281 nan 8.300 nan 0.000 0.579 158 I N 7.308 127.486 120.570 -0.652 0.000 2.428 158 I HA 0.267 4.438 4.170 0.001 0.000 0.289 158 I C -0.244 175.515 176.117 -0.597 0.000 1.019 158 I CA -0.314 60.703 61.300 -0.471 0.000 1.351 158 I CB 0.807 38.632 38.000 -0.292 0.000 1.412 158 I HN 0.576 nan 8.210 nan 0.000 0.513 159 L N 4.123 125.205 121.223 -0.235 0.000 2.669 159 L HA 0.952 5.293 4.340 0.001 0.000 0.255 159 L C -0.675 176.196 176.870 0.002 0.000 1.123 159 L CA -0.980 53.840 54.840 -0.033 0.000 0.941 159 L CB 1.175 43.292 42.059 0.097 0.000 1.552 159 L HN 0.468 nan 8.230 nan 0.000 0.394 160 A N 0.505 123.383 122.820 0.096 0.000 2.342 160 A HA 0.881 5.201 4.320 0.001 0.000 0.323 160 A C -1.517 176.073 177.584 0.010 0.000 1.125 160 A CA -0.419 51.652 52.037 0.058 0.000 0.785 160 A CB 1.407 20.494 19.000 0.144 0.000 1.221 160 A HN 0.750 nan 8.150 nan 0.000 0.463 161 L N 1.607 122.825 121.223 -0.009 0.000 2.349 161 L HA 0.548 4.888 4.340 0.001 0.000 0.278 161 L C -0.158 176.732 176.870 0.033 0.000 0.996 161 L CA -0.219 54.596 54.840 -0.042 0.000 0.825 161 L CB 1.508 43.502 42.059 -0.108 0.000 1.243 161 L HN 0.725 nan 8.230 nan 0.000 0.412 162 K N 3.644 124.028 120.400 -0.026 0.000 2.156 162 K HA 0.675 4.995 4.320 0.001 0.000 0.271 162 K C -1.437 175.110 176.600 -0.087 0.000 0.995 162 K CA -0.645 55.610 56.287 -0.053 0.000 0.890 162 K CB 1.341 33.773 32.500 -0.114 0.000 1.073 162 K HN 0.475 nan 8.250 nan 0.000 0.454 163 V N 6.013 125.884 119.914 -0.073 0.000 2.370 163 V HA 0.360 4.480 4.120 0.001 0.000 0.283 163 V C -0.497 175.443 176.094 -0.256 0.000 1.023 163 V CA -0.849 61.275 62.300 -0.294 0.000 0.857 163 V CB 1.034 32.772 31.823 -0.141 0.000 0.985 163 V HN 0.645 nan 8.190 nan 0.000 0.443 164 L N 4.394 125.361 121.223 -0.425 0.000 2.286 164 L HA 0.699 5.039 4.340 0.001 0.000 0.265 164 L C -0.830 175.805 176.870 -0.392 0.000 1.012 164 L CA -0.311 54.407 54.840 -0.203 0.000 0.818 164 L CB 1.511 43.478 42.059 -0.154 0.000 1.337 164 L HN 0.399 nan 8.230 nan 0.000 0.438 165 F N -0.191 119.702 119.950 -0.094 0.000 2.507 165 F HA 0.421 4.948 4.527 0.001 0.000 0.328 165 F C 1.120 176.878 175.800 -0.070 0.000 1.136 165 F CA -0.785 57.173 58.000 -0.071 0.000 0.930 165 F CB 1.762 40.747 39.000 -0.025 0.000 1.166 165 F HN 0.386 nan 8.300 nan 0.000 0.436 166 K N 1.916 122.341 120.400 0.042 0.000 2.059 166 K HA -0.247 4.074 4.320 0.001 0.000 0.212 166 K C 2.067 178.681 176.600 0.023 0.000 1.050 166 K CA 1.887 58.170 56.287 -0.007 0.000 0.927 166 K CB -0.165 32.323 32.500 -0.021 0.000 0.714 166 K HN 0.755 nan 8.250 nan 0.000 0.447 167 A N 1.320 124.190 122.820 0.083 0.000 1.908 167 A HA -0.248 4.073 4.320 0.001 0.000 0.218 167 A C 2.054 179.675 177.584 0.061 0.000 1.181 167 A CA 1.514 53.590 52.037 0.064 0.000 0.627 167 A CB -0.459 18.585 19.000 0.074 0.000 0.818 167 A HN 0.350 nan 8.150 nan 0.000 0.445 168 Q N -0.624 119.239 119.800 0.105 0.000 2.079 168 Q HA -0.041 4.299 4.340 0.001 0.000 0.200 168 Q C 2.054 178.113 176.000 0.098 0.000 0.974 168 Q CA 1.309 57.199 55.803 0.143 0.000 0.840 168 Q CB -0.281 28.595 28.738 0.231 0.000 0.898 168 Q HN 0.684 nan 8.270 nan 0.000 0.430 169 L N 0.391 121.585 121.223 -0.049 0.000 2.141 169 L HA -0.169 4.171 4.340 0.001 0.000 0.209 169 L C 2.068 178.837 176.870 -0.167 0.000 1.094 169 L CA 1.075 55.751 54.840 -0.275 0.000 0.763 169 L CB -0.211 41.671 42.059 -0.294 0.000 0.908 169 L HN 0.200 nan 8.230 nan 0.000 0.437 170 E N 0.019 120.171 120.200 -0.080 0.000 2.046 170 E HA -0.228 4.122 4.350 0.001 0.000 0.190 170 E C 2.074 178.670 176.600 -0.006 0.000 0.982 170 E CA 0.822 57.194 56.400 -0.047 0.000 0.800 170 E CB 0.050 29.735 29.700 -0.026 0.000 0.756 170 E HN 0.126 nan 8.360 nan 0.000 0.449 171 K N 0.859 121.270 120.400 0.019 0.000 2.113 171 K HA -0.166 4.154 4.320 0.001 0.000 0.208 171 K C 1.698 178.330 176.600 0.052 0.000 1.047 171 K CA 1.462 57.773 56.287 0.039 0.000 0.928 171 K CB -0.224 32.307 32.500 0.052 0.000 0.716 171 K HN 0.145 nan 8.250 nan 0.000 0.446 172 A N -1.167 121.693 122.820 0.068 0.000 1.861 172 A HA 0.281 4.601 4.320 0.001 0.000 0.212 172 A C 1.300 178.907 177.584 0.039 0.000 1.199 172 A CA 1.085 53.174 52.037 0.087 0.000 0.613 172 A CB -0.397 18.717 19.000 0.189 0.000 0.846 172 A HN 0.495 nan 8.150 nan 0.000 0.446 173 G N -1.251 107.545 108.800 -0.006 0.000 2.455 173 G HA2 0.024 3.985 3.960 0.001 0.000 0.169 173 G HA3 0.024 3.985 3.960 0.001 0.000 0.169 173 G C 0.398 175.293 174.900 -0.009 0.000 1.074 173 G CA 0.504 45.611 45.100 0.011 0.000 0.796 173 G HN 1.602 nan 8.290 nan 0.000 0.489 174 V N -3.080 116.766 119.914 -0.113 0.000 3.477 174 V HA 0.455 4.575 4.120 0.001 0.000 0.297 174 V C 1.646 177.628 176.094 -0.186 0.000 1.433 174 V CA 1.424 63.636 62.300 -0.146 0.000 1.052 174 V CB 0.685 32.354 31.823 -0.257 0.000 0.895 174 V HN 0.392 nan 8.190 nan 0.000 0.438 175 E N 0.799 120.853 120.200 -0.243 0.000 2.118 175 E HA -0.266 4.084 4.350 0.001 0.000 0.195 175 E C 1.996 178.401 176.600 -0.325 0.000 0.992 175 E CA 2.004 58.205 56.400 -0.330 0.000 0.804 175 E CB -0.111 29.332 29.700 -0.427 0.000 0.741 175 E HN 0.834 nan 8.360 nan 0.000 0.458 176 H N -1.548 117.485 119.070 -0.062 0.000 2.436 176 H HA -0.020 4.537 4.556 0.001 0.000 0.294 176 H C 2.389 177.692 175.328 -0.042 0.000 1.048 176 H CA 1.400 57.424 56.048 -0.041 0.000 1.353 176 H CB -0.178 29.566 29.762 -0.030 0.000 1.414 176 H HN 0.351 nan 8.280 nan 0.000 0.536 177 Q N 1.450 121.281 119.800 0.051 0.000 2.172 177 Q HA 0.009 4.350 4.340 0.001 0.000 0.200 177 Q C 2.434 178.426 176.000 -0.013 0.000 0.964 177 Q CA 1.148 56.959 55.803 0.014 0.000 0.855 177 Q CB -0.661 28.080 28.738 0.006 0.000 0.918 177 Q HN 0.355 nan 8.270 nan 0.000 0.444 178 L N 0.434 121.624 121.223 -0.055 0.000 2.056 178 L HA -0.018 4.322 4.340 0.001 0.000 0.207 178 L C 2.862 179.687 176.870 -0.076 0.000 1.078 178 L CA 2.538 57.342 54.840 -0.059 0.000 0.749 178 L CB -0.608 41.379 42.059 -0.120 0.000 0.901 178 L HN 0.457 nan 8.230 nan 0.000 0.433 179 R N -0.070 120.381 120.500 -0.082 0.000 2.115 179 R HA -0.036 4.305 4.340 0.001 0.000 0.230 179 R C 2.337 178.597 176.300 -0.066 0.000 1.111 179 R CA 1.891 57.937 56.100 -0.090 0.000 0.976 179 R CB -1.836 28.450 30.300 -0.023 0.000 0.870 179 R HN 0.579 nan 8.270 nan 0.000 0.445 180 R N -0.199 120.284 120.500 -0.028 0.000 2.062 180 R HA 0.069 4.410 4.340 0.001 0.000 0.229 180 R C 2.637 178.909 176.300 -0.046 0.000 1.128 180 R CA 2.035 58.123 56.100 -0.020 0.000 0.960 180 R CB -1.615 28.682 30.300 -0.004 0.000 0.855 180 R HN 0.767 nan 8.270 nan 0.000 0.432 181 E N 0.378 120.551 120.200 -0.044 0.000 2.085 181 E HA -0.083 4.268 4.350 0.001 0.000 0.194 181 E C 2.313 178.822 176.600 -0.151 0.000 0.994 181 E CA 1.603 57.961 56.400 -0.069 0.000 0.801 181 E CB -0.960 28.767 29.700 0.044 0.000 0.743 181 E HN 0.397 nan 8.360 nan 0.000 0.453 182 V N 1.111 120.949 119.914 -0.128 0.000 2.427 182 V HA -0.202 3.919 4.120 0.001 0.000 0.248 182 V C 2.578 178.576 176.094 -0.160 0.000 1.051 182 V CA 1.879 64.064 62.300 -0.192 0.000 1.048 182 V CB -0.156 31.446 31.823 -0.368 0.000 0.666 182 V HN 0.557 nan 8.190 nan 0.000 0.456 183 E N 0.364 120.503 120.200 -0.102 0.000 2.077 183 E HA -0.184 4.167 4.350 0.001 0.000 0.193 183 E C 2.134 178.771 176.600 0.063 0.000 0.989 183 E CA 1.547 57.955 56.400 0.013 0.000 0.800 183 E CB -0.141 29.590 29.700 0.051 0.000 0.746 183 E HN 0.619 nan 8.360 nan 0.000 0.452 184 I N 0.482 121.051 120.570 -0.002 0.000 2.202 184 I HA -0.263 3.908 4.170 0.001 0.000 0.242 184 I C 2.698 178.798 176.117 -0.029 0.000 1.091 184 I CA 1.059 62.360 61.300 0.002 0.000 1.368 184 I CB -0.250 37.713 38.000 -0.062 0.000 1.058 184 I HN 0.083 nan 8.210 nan 0.000 0.410 185 Q N 0.959 120.667 119.800 -0.153 0.000 2.226 185 Q HA -0.171 4.169 4.340 0.001 0.000 0.204 185 Q C 2.278 178.194 176.000 -0.139 0.000 0.975 185 Q CA 1.913 57.573 55.803 -0.239 0.000 0.866 185 Q CB -0.136 28.264 28.738 -0.563 0.000 0.915 185 Q HN 0.605 nan 8.270 nan 0.000 0.440 186 S N -1.203 114.425 115.700 -0.119 0.000 2.447 186 S HA -0.115 4.355 4.470 0.001 0.000 0.233 186 S C 0.895 175.359 174.600 -0.226 0.000 1.006 186 S CA 0.791 58.898 58.200 -0.154 0.000 0.957 186 S CB -0.247 62.846 63.200 -0.178 0.000 0.773 186 S HN 0.433 nan 8.310 nan 0.000 0.507 187 H N 0.906 120.006 119.070 0.051 0.000 2.577 187 H HA 0.499 5.055 4.556 0.001 0.000 0.306 187 H C -0.773 174.628 175.328 0.121 0.000 1.109 187 H CA -0.177 55.918 56.048 0.078 0.000 1.063 187 H CB -0.143 29.654 29.762 0.058 0.000 1.535 187 H HN 0.365 nan 8.280 nan 0.000 0.532 188 L N 1.831 123.168 121.223 0.190 0.000 2.415 188 L HA 0.387 4.727 4.340 0.001 0.000 0.268 188 L C -0.165 176.783 176.870 0.130 0.000 0.984 188 L CA -0.679 54.324 54.840 0.272 0.000 0.853 188 L CB 1.558 43.747 42.059 0.216 0.000 1.215 188 L HN -0.068 nan 8.230 nan 0.000 0.419 189 R N 2.252 122.833 120.500 0.136 0.000 2.332 189 R HA 0.434 4.775 4.340 0.001 0.000 0.306 189 R C -1.107 175.029 176.300 -0.274 0.000 1.117 189 R CA -0.658 55.430 56.100 -0.020 0.000 1.108 189 R CB 0.816 31.162 30.300 0.077 0.000 1.126 189 R HN 0.548 nan 8.270 nan 0.000 0.548 190 H N 2.053 120.869 119.070 -0.424 0.000 2.865 190 H HA 0.310 4.866 4.556 0.001 0.000 0.362 190 H C -1.738 173.454 175.328 -0.227 0.000 1.114 190 H CA -1.489 54.275 56.048 -0.474 0.000 1.208 190 H CB 2.428 31.733 29.762 -0.762 0.000 1.727 190 H HN 0.117 nan 8.280 nan 0.000 0.534 191 P HA -0.090 nan 4.420 nan 0.000 0.225 191 P C -0.040 177.194 177.300 -0.110 0.000 1.148 191 P CA 0.924 63.870 63.100 -0.257 0.000 0.779 191 P CB 0.479 32.006 31.700 -0.288 0.000 0.780 192 N N -0.366 118.361 118.700 0.045 0.000 2.238 192 N HA 0.211 4.951 4.740 0.001 0.000 0.222 192 N C 0.198 175.759 175.510 0.084 0.000 1.133 192 N CA 0.011 53.135 53.050 0.124 0.000 0.854 192 N CB 0.953 39.556 38.487 0.193 0.000 1.041 192 N HN 0.276 nan 8.380 nan 0.000 0.510 193 I N 1.167 121.769 120.570 0.054 0.000 2.436 193 I HA 0.214 4.385 4.170 0.001 0.000 0.289 193 I C -0.290 175.813 176.117 -0.024 0.000 1.010 193 I CA -1.018 60.278 61.300 -0.007 0.000 1.098 193 I CB 2.432 40.420 38.000 -0.021 0.000 1.266 193 I HN -0.189 nan 8.210 nan 0.000 0.434 194 L N 6.367 127.582 121.223 -0.014 0.000 2.534 194 L HA 0.152 4.492 4.340 0.001 0.000 0.271 194 L C 0.478 177.317 176.870 -0.052 0.000 1.178 194 L CA 0.187 55.016 54.840 -0.018 0.000 0.907 194 L CB 0.090 42.164 42.059 0.025 0.000 1.164 194 L HN 0.504 nan 8.230 nan 0.000 0.482 195 R N 4.336 124.753 120.500 -0.138 0.000 2.401 195 R HA 0.325 4.665 4.340 0.001 0.000 0.299 195 R C -1.122 174.972 176.300 -0.343 0.000 1.064 195 R CA -0.166 55.766 56.100 -0.280 0.000 1.000 195 R CB 0.388 30.426 30.300 -0.436 0.000 0.973 195 R HN 0.621 nan 8.270 nan 0.000 0.438 196 L N 6.502 127.596 121.223 -0.215 0.000 2.272 196 L HA 0.273 4.614 4.340 0.001 0.000 0.284 196 L C -0.474 176.351 176.870 -0.076 0.000 1.045 196 L CA 0.089 54.873 54.840 -0.094 0.000 0.842 196 L CB 0.575 42.647 42.059 0.021 0.000 1.224 196 L HN 0.822 nan 8.230 nan 0.000 0.430 197 Y N 4.076 124.434 120.300 0.096 0.000 2.352 197 Y HA 0.286 4.837 4.550 0.001 0.000 0.292 197 Y C 1.580 177.556 175.900 0.126 0.000 1.136 197 Y CA 0.639 58.799 58.100 0.100 0.000 1.227 197 Y CB 0.190 38.698 38.460 0.080 0.000 0.991 197 Y HN 0.737 nan 8.280 nan 0.000 0.545 198 G N -1.518 107.429 108.800 0.245 0.000 2.333 198 G HA2 0.332 4.293 3.960 0.001 0.000 0.288 198 G HA3 0.332 4.293 3.960 0.001 0.000 0.288 198 G C -2.161 172.935 174.900 0.327 0.000 1.286 198 G CA -0.428 44.858 45.100 0.309 0.000 0.865 198 G HN 0.076 nan 8.290 nan 0.000 0.506 199 Y N -1.316 119.103 120.300 0.197 0.000 2.689 199 Y HA 0.867 5.417 4.550 0.001 0.000 0.333 199 Y C -1.042 175.119 175.900 0.435 0.000 1.208 199 Y CA -1.949 56.271 58.100 0.200 0.000 1.055 199 Y CB 0.985 39.529 38.460 0.140 0.000 1.304 199 Y HN 1.686 nan 8.280 nan 0.000 0.455 200 F N -1.123 118.827 119.950 -0.000 0.000 3.052 200 F HA 0.819 5.347 4.527 0.001 0.000 0.323 200 F C -1.575 174.324 175.800 0.165 0.000 1.178 200 F CA -0.920 57.008 58.000 -0.121 0.000 0.892 200 F CB 1.722 40.703 39.000 -0.032 0.000 1.416 200 F HN 0.994 nan 8.300 nan 0.000 0.488 201 H N -1.187 118.061 119.070 0.297 0.000 3.037 201 H HA 0.564 5.121 4.556 0.001 0.000 0.355 201 H C -2.063 173.444 175.328 0.298 0.000 1.263 201 H CA -0.613 55.578 56.048 0.238 0.000 1.129 201 H CB 2.178 32.013 29.762 0.121 0.000 1.861 201 H HN 0.763 nan 8.280 nan 0.000 0.546 202 D N 1.249 121.900 120.400 0.419 0.000 2.574 202 D HA 0.381 5.021 4.640 0.001 0.000 0.210 202 D C 1.565 178.026 176.300 0.267 0.000 1.277 202 D CA 0.032 54.215 54.000 0.305 0.000 1.121 202 D CB -0.397 40.555 40.800 0.253 0.000 1.192 202 D HN 0.513 nan 8.370 nan 0.000 0.602 203 A N -1.024 121.898 122.820 0.170 0.000 1.929 203 A HA 0.084 4.405 4.320 0.001 0.000 0.216 203 A C 1.696 179.331 177.584 0.085 0.000 1.176 203 A CA 2.562 54.670 52.037 0.119 0.000 0.628 203 A CB -0.858 18.199 19.000 0.094 0.000 0.816 203 A HN 0.691 nan 8.150 nan 0.000 0.444 204 T N -4.768 109.828 114.554 0.069 0.000 3.192 204 T HA 0.450 4.800 4.350 0.001 0.000 0.295 204 T C 0.302 174.954 174.700 -0.080 0.000 0.947 204 T CA -0.466 61.656 62.100 0.037 0.000 0.916 204 T CB 0.172 69.094 68.868 0.091 0.000 1.169 204 T HN 0.305 nan 8.240 nan 0.000 0.540 205 R N 0.270 120.689 120.500 -0.136 0.000 2.771 205 R HA 0.781 5.121 4.340 0.001 0.000 0.274 205 R C -1.706 174.406 176.300 -0.313 0.000 0.987 205 R CA -0.812 55.028 56.100 -0.433 0.000 0.908 205 R CB 2.776 32.651 30.300 -0.708 0.000 1.213 205 R HN 0.058 nan 8.270 nan 0.000 0.468 206 V N 2.244 121.871 119.914 -0.478 0.000 2.555 206 V HA 0.474 4.595 4.120 0.001 0.000 0.302 206 V C -1.281 174.459 176.094 -0.590 0.000 1.038 206 V CA -0.807 61.318 62.300 -0.292 0.000 0.887 206 V CB 1.583 33.336 31.823 -0.116 0.000 0.991 206 V HN 0.605 nan 8.190 nan 0.000 0.434 207 Y N 4.062 124.116 120.300 -0.410 0.000 2.350 207 Y HA 0.646 5.197 4.550 0.001 0.000 0.338 207 Y C -0.535 175.139 175.900 -0.376 0.000 0.961 207 Y CA -0.946 56.800 58.100 -0.590 0.000 1.100 207 Y CB 1.744 39.401 38.460 -1.338 0.000 1.179 207 Y HN 0.340 nan 8.280 nan 0.000 0.454 208 L N 5.053 126.218 121.223 -0.097 0.000 2.282 208 L HA 0.465 4.806 4.340 0.001 0.000 0.288 208 L C -0.381 176.469 176.870 -0.034 0.000 1.033 208 L CA -1.043 53.794 54.840 -0.005 0.000 0.807 208 L CB 1.019 43.066 42.059 -0.021 0.000 1.209 208 L HN 0.540 nan 8.230 nan 0.000 0.423 209 I N 5.220 125.793 120.570 0.006 0.000 2.297 209 I HA 0.378 4.549 4.170 0.001 0.000 0.291 209 I C -0.388 175.811 176.117 0.138 0.000 1.033 209 I CA -0.075 61.217 61.300 -0.014 0.000 1.253 209 I CB 0.536 38.468 38.000 -0.112 0.000 1.396 209 I HN 0.343 nan 8.210 nan 0.000 0.476 210 L N 5.406 126.714 121.223 0.141 0.000 2.341 210 L HA 0.452 4.793 4.340 0.001 0.000 0.267 210 L C 0.270 177.257 176.870 0.195 0.000 1.009 210 L CA -0.801 54.103 54.840 0.107 0.000 0.819 210 L CB 1.936 44.038 42.059 0.072 0.000 1.323 210 L HN 0.528 nan 8.230 nan 0.000 0.425 211 E N 1.118 121.333 120.200 0.026 0.000 2.414 211 E HA -0.077 4.274 4.350 0.001 0.000 0.263 211 E C -1.500 175.210 176.600 0.184 0.000 1.000 211 E CA -0.130 56.377 56.400 0.179 0.000 0.914 211 E CB 0.629 30.330 29.700 0.001 0.000 0.948 211 E HN 0.397 nan 8.360 nan 0.000 0.444 212 Y N 3.063 123.403 120.300 0.066 0.000 2.313 212 Y HA 0.419 4.970 4.550 0.001 0.000 0.332 212 Y C -0.708 175.197 175.900 0.009 0.000 1.071 212 Y CA -0.917 57.189 58.100 0.010 0.000 1.169 212 Y CB 1.160 39.602 38.460 -0.030 0.000 1.192 212 Y HN 0.466 nan 8.280 nan 0.000 0.487 213 A N 8.926 131.382 122.820 -0.606 0.000 2.322 213 A HA 0.452 4.773 4.320 0.001 0.000 0.327 213 A C -2.166 174.884 177.584 -0.889 0.000 1.394 213 A CA -1.626 50.079 52.037 -0.554 0.000 0.921 213 A CB 0.261 19.101 19.000 -0.266 0.000 1.153 213 A HN 0.726 nan 8.150 nan 0.000 0.523 214 P HA -0.107 nan 4.420 nan 0.000 0.220 214 P C 0.834 177.991 177.300 -0.238 0.000 1.148 214 P CA 0.787 63.560 63.100 -0.545 0.000 0.803 214 P CB 0.253 31.846 31.700 -0.179 0.000 0.782 215 L N -2.095 119.012 121.223 -0.194 0.000 2.611 215 L HA 0.347 4.688 4.340 0.001 0.000 0.229 215 L C 1.376 178.200 176.870 -0.077 0.000 1.137 215 L CA 0.683 55.463 54.840 -0.099 0.000 0.901 215 L CB -1.077 40.937 42.059 -0.076 0.000 1.098 215 L HN 0.077 nan 8.230 nan 0.000 0.456 216 G N -0.521 108.218 108.800 -0.102 0.000 2.542 216 G HA2 -0.262 3.699 3.960 0.001 0.000 0.235 216 G HA3 -0.262 3.699 3.960 0.001 0.000 0.235 216 G C 0.076 174.953 174.900 -0.037 0.000 1.286 216 G CA -0.167 44.904 45.100 -0.049 0.000 0.904 216 G HN 0.414 nan 8.290 nan 0.000 0.577 217 T N -2.329 112.234 114.554 0.015 0.000 2.934 217 T HA 0.631 4.982 4.350 0.001 0.000 0.283 217 T C 1.458 176.195 174.700 0.062 0.000 1.005 217 T CA 0.329 62.453 62.100 0.041 0.000 1.041 217 T CB 1.783 70.714 68.868 0.105 0.000 1.042 217 T HN 1.272 nan 8.240 nan 0.000 0.505 218 V N 1.450 121.395 119.914 0.052 0.000 2.427 218 V HA -0.080 4.041 4.120 0.001 0.000 0.248 218 V C 2.057 178.291 176.094 0.233 0.000 1.051 218 V CA 1.638 63.993 62.300 0.092 0.000 1.048 218 V CB -1.408 30.405 31.823 -0.017 0.000 0.666 218 V HN 0.927 nan 8.190 nan 0.000 0.456 219 Y N 1.263 121.625 120.300 0.104 0.000 2.040 219 Y HA -0.313 4.237 4.550 0.001 0.000 0.275 219 Y C 2.851 178.807 175.900 0.093 0.000 1.171 219 Y CA 2.284 60.444 58.100 0.100 0.000 1.123 219 Y CB -0.278 38.213 38.460 0.052 0.000 0.963 219 Y HN -0.012 nan 8.280 nan 0.000 0.493 220 R N 0.786 121.355 120.500 0.116 0.000 2.081 220 R HA -0.199 4.142 4.340 0.001 0.000 0.235 220 R C 2.338 178.648 176.300 0.016 0.000 1.131 220 R CA 1.893 58.005 56.100 0.019 0.000 0.960 220 R CB -0.668 29.688 30.300 0.094 0.000 0.856 220 R HN 0.655 nan 8.270 nan 0.000 0.436 221 E N 0.103 120.360 120.200 0.094 0.000 2.085 221 E HA -0.213 4.138 4.350 0.001 0.000 0.194 221 E C 1.990 178.736 176.600 0.242 0.000 0.994 221 E CA 1.126 57.622 56.400 0.161 0.000 0.801 221 E CB -0.102 29.709 29.700 0.184 0.000 0.743 221 E HN 0.116 nan 8.360 nan 0.000 0.453 222 L N 1.452 122.796 121.223 0.201 0.000 2.083 222 L HA -0.224 4.116 4.340 0.001 0.000 0.209 222 L C 2.555 179.355 176.870 -0.117 0.000 1.083 222 L CA 2.155 56.957 54.840 -0.063 0.000 0.752 222 L CB -0.529 41.442 42.059 -0.147 0.000 0.899 222 L HN 0.296 nan 8.230 nan 0.000 0.433 223 Q N -1.200 118.510 119.800 -0.150 0.000 2.311 223 Q HA -0.217 4.124 4.340 0.001 0.000 0.203 223 Q C 2.118 178.077 176.000 -0.067 0.000 0.954 223 Q CA 1.243 56.958 55.803 -0.148 0.000 0.885 223 Q CB -0.297 28.296 28.738 -0.241 0.000 0.963 223 Q HN 0.490 nan 8.270 nan 0.000 0.471 224 K N 0.994 121.378 120.400 -0.025 0.000 2.001 224 K HA -0.013 4.308 4.320 0.001 0.000 0.208 224 K C 1.913 178.527 176.600 0.022 0.000 1.048 224 K CA 1.204 57.496 56.287 0.007 0.000 0.932 224 K CB 0.051 32.569 32.500 0.029 0.000 0.715 224 K HN 0.259 nan 8.250 nan 0.000 0.437 225 L N -0.029 121.233 121.223 0.066 0.000 2.558 225 L HA 0.056 4.397 4.340 0.001 0.000 0.225 225 L C 1.526 178.408 176.870 0.020 0.000 1.128 225 L CA 0.410 55.300 54.840 0.083 0.000 0.868 225 L CB 0.173 42.367 42.059 0.224 0.000 1.006 225 L HN 0.391 nan 8.230 nan 0.000 0.454 226 S N 0.376 116.055 115.700 -0.035 0.000 1.619 226 S HA -0.277 4.194 4.470 0.001 0.000 0.235 226 S C 0.451 174.971 174.600 -0.132 0.000 0.805 226 S CA 2.240 60.397 58.200 -0.073 0.000 1.403 226 S CB -0.631 62.539 63.200 -0.051 0.000 1.782 226 S HN 0.703 nan 8.310 nan 0.000 0.524 227 K N -0.529 119.794 120.400 -0.130 0.000 2.533 227 K HA 0.689 5.009 4.320 0.001 0.000 0.284 227 K C -1.310 175.264 176.600 -0.044 0.000 1.025 227 K CA -1.043 55.121 56.287 -0.206 0.000 0.900 227 K CB 0.672 33.112 32.500 -0.101 0.000 1.519 227 K HN 0.138 nan 8.250 nan 0.000 0.432 228 F N 1.343 121.319 119.950 0.042 0.000 2.492 228 F HA 0.267 4.795 4.527 0.001 0.000 0.327 228 F C 0.424 176.232 175.800 0.014 0.000 1.079 228 F CA -1.234 56.763 58.000 -0.005 0.000 0.967 228 F CB 1.017 39.993 39.000 -0.039 0.000 1.169 228 F HN 0.707 nan 8.300 nan 0.000 0.472 229 D N 0.250 120.753 120.400 0.171 0.000 2.414 229 D HA 0.052 4.693 4.640 0.001 0.000 0.259 229 D C 0.499 176.874 176.300 0.125 0.000 1.269 229 D CA -0.181 53.879 54.000 0.100 0.000 1.028 229 D CB 0.451 41.263 40.800 0.020 0.000 1.093 229 D HN 0.660 nan 8.370 nan 0.000 0.545 230 E N -1.287 118.977 120.200 0.107 0.000 2.216 230 E HA -0.164 4.187 4.350 0.001 0.000 0.192 230 E C 1.774 178.288 176.600 -0.143 0.000 0.988 230 E CA 0.428 56.891 56.400 0.105 0.000 0.834 230 E CB 0.043 29.820 29.700 0.129 0.000 0.772 230 E HN 0.549 nan 8.360 nan 0.000 0.479 231 Q N 1.054 120.765 119.800 -0.148 0.000 2.083 231 Q HA -0.173 4.167 4.340 0.001 0.000 0.198 231 Q C 2.232 178.086 176.000 -0.242 0.000 0.969 231 Q CA 1.113 56.792 55.803 -0.206 0.000 0.838 231 Q CB 0.111 28.748 28.738 -0.167 0.000 0.900 231 Q HN -0.019 nan 8.270 nan 0.000 0.436 232 R N -0.331 120.006 120.500 -0.273 0.000 2.066 232 R HA -0.083 4.258 4.340 0.001 0.000 0.232 232 R C 2.080 178.060 176.300 -0.533 0.000 1.131 232 R CA 2.255 58.028 56.100 -0.544 0.000 0.955 232 R CB -0.547 29.376 30.300 -0.629 0.000 0.851 232 R HN 0.221 nan 8.270 nan 0.000 0.432 233 T N 0.296 114.796 114.554 -0.089 0.000 2.674 233 T HA -0.100 4.250 4.350 0.001 0.000 0.265 233 T C 1.833 176.688 174.700 0.258 0.000 1.039 233 T CA 1.461 63.722 62.100 0.269 0.000 1.150 233 T CB -0.535 68.651 68.868 0.531 0.000 0.864 233 T HN 0.442 nan 8.240 nan 0.000 0.427 234 A N 1.497 124.343 122.820 0.042 0.000 1.902 234 A HA -0.133 4.187 4.320 0.001 0.000 0.217 234 A C 2.569 180.163 177.584 0.018 0.000 1.181 234 A CA 2.140 54.151 52.037 -0.044 0.000 0.623 234 A CB -1.335 17.393 19.000 -0.454 0.000 0.818 234 A HN 0.497 nan 8.150 nan 0.000 0.443 235 T N -0.908 113.607 114.554 -0.065 0.000 2.720 235 T HA -0.162 4.189 4.350 0.001 0.000 0.268 235 T C 1.802 176.582 174.700 0.133 0.000 1.037 235 T CA 1.663 63.747 62.100 -0.027 0.000 1.144 235 T CB -0.451 68.341 68.868 -0.127 0.000 0.864 235 T HN 0.474 nan 8.240 nan 0.000 0.444 236 Y N 1.231 121.551 120.300 0.032 0.000 2.114 236 Y HA -0.039 4.511 4.550 0.001 0.000 0.284 236 Y C 2.515 178.522 175.900 0.178 0.000 1.143 236 Y CA -0.347 57.803 58.100 0.082 0.000 1.135 236 Y CB -0.972 37.528 38.460 0.065 0.000 0.980 236 Y HN 0.146 nan 8.280 nan 0.000 0.499 237 I N -0.387 120.430 120.570 0.413 0.000 2.208 237 I HA -0.284 3.887 4.170 0.001 0.000 0.245 237 I C 2.162 178.402 176.117 0.204 0.000 1.097 237 I CA 1.666 63.148 61.300 0.304 0.000 1.363 237 I CB -1.700 36.482 38.000 0.304 0.000 1.051 237 I HN 0.201 nan 8.210 nan 0.000 0.413 238 T N 0.614 115.273 114.554 0.176 0.000 2.684 238 T HA -0.210 4.141 4.350 0.001 0.000 0.267 238 T C 1.827 176.605 174.700 0.129 0.000 1.036 238 T CA 1.586 63.764 62.100 0.130 0.000 1.148 238 T CB -0.216 68.708 68.868 0.092 0.000 0.863 238 T HN 0.413 nan 8.240 nan 0.000 0.436 239 E N 0.561 120.848 120.200 0.145 0.000 2.051 239 E HA -0.034 4.317 4.350 0.001 0.000 0.192 239 E C 2.271 178.942 176.600 0.118 0.000 0.991 239 E CA 0.782 57.263 56.400 0.134 0.000 0.799 239 E CB -0.291 29.486 29.700 0.129 0.000 0.748 239 E HN 0.363 nan 8.360 nan 0.000 0.449 240 L N 0.583 121.876 121.223 0.116 0.000 1.989 240 L HA -0.249 4.091 4.340 0.001 0.000 0.211 240 L C 2.552 179.453 176.870 0.052 0.000 1.071 240 L CA 1.314 56.199 54.840 0.075 0.000 0.749 240 L CB -0.451 41.674 42.059 0.109 0.000 0.890 240 L HN 0.175 nan 8.230 nan 0.000 0.431 241 A N -0.303 122.566 122.820 0.081 0.000 1.972 241 A HA -0.203 4.118 4.320 0.001 0.000 0.219 241 A C 2.022 179.639 177.584 0.056 0.000 1.169 241 A CA 1.818 53.897 52.037 0.069 0.000 0.635 241 A CB -0.534 18.519 19.000 0.089 0.000 0.810 241 A HN 0.464 nan 8.150 nan 0.000 0.446 242 N N 0.406 119.150 118.700 0.075 0.000 2.188 242 N HA -0.061 4.680 4.740 0.001 0.000 0.184 242 N C 1.873 177.321 175.510 -0.105 0.000 1.018 242 N CA 1.486 54.589 53.050 0.087 0.000 0.858 242 N CB -0.519 38.091 38.487 0.205 0.000 0.989 242 N HN 0.464 nan 8.380 nan 0.000 0.426 243 A N 1.060 123.770 122.820 -0.184 0.000 1.930 243 A HA 0.015 4.335 4.320 0.001 0.000 0.217 243 A C 2.289 179.754 177.584 -0.199 0.000 1.175 243 A CA 0.763 52.523 52.037 -0.462 0.000 0.627 243 A CB -0.591 18.284 19.000 -0.208 0.000 0.815 243 A HN 0.198 nan 8.150 nan 0.000 0.443 244 L N -0.519 120.655 121.223 -0.082 0.000 2.217 244 L HA -0.089 4.252 4.340 0.001 0.000 0.211 244 L C 2.675 179.561 176.870 0.027 0.000 1.107 244 L CA 1.007 55.843 54.840 -0.006 0.000 0.783 244 L CB -0.323 41.744 42.059 0.014 0.000 0.919 244 L HN 0.301 nan 8.230 nan 0.000 0.442 245 S N -0.838 114.873 115.700 0.019 0.000 2.357 245 S HA -0.202 4.269 4.470 0.001 0.000 0.221 245 S C 1.871 176.496 174.600 0.042 0.000 1.031 245 S CA 0.941 59.164 58.200 0.039 0.000 0.982 245 S CB -0.371 62.863 63.200 0.057 0.000 0.853 245 S HN 0.402 nan 8.310 nan 0.000 0.458 246 Y N 1.672 121.908 120.300 -0.107 0.000 2.102 246 Y HA -0.337 4.214 4.550 0.001 0.000 0.280 246 Y C 2.504 178.379 175.900 -0.040 0.000 1.178 246 Y CA 1.545 59.591 58.100 -0.090 0.000 1.146 246 Y CB -0.732 37.580 38.460 -0.247 0.000 0.968 246 Y HN 0.277 nan 8.280 nan 0.000 0.504 247 C N -0.376 118.977 119.300 0.088 0.000 2.432 247 C HA -0.114 4.346 4.460 0.001 0.000 0.280 247 C C 2.993 177.977 174.990 -0.010 0.000 1.353 247 C CA 1.573 60.629 59.018 0.063 0.000 1.766 247 C CB -2.216 25.654 27.740 0.217 0.000 1.924 247 C HN 0.848 nan 8.230 nan 0.000 0.509 248 H N 0.172 119.240 119.070 -0.003 0.000 2.363 248 H HA -0.090 4.466 4.556 0.001 0.000 0.301 248 H C 2.338 177.638 175.328 -0.046 0.000 1.074 248 H CA 1.989 58.031 56.048 -0.010 0.000 1.354 248 H CB -0.933 28.836 29.762 0.011 0.000 1.397 248 H HN 0.664 nan 8.280 nan 0.000 0.516 249 S N -0.323 115.330 115.700 -0.079 0.000 2.547 249 S HA 0.167 4.638 4.470 0.001 0.000 0.235 249 S C 1.630 176.150 174.600 -0.135 0.000 0.980 249 S CA 1.408 59.550 58.200 -0.098 0.000 0.941 249 S CB -0.336 62.801 63.200 -0.105 0.000 0.763 249 S HN 1.029 nan 8.310 nan 0.000 0.532 250 K N -0.115 120.189 120.400 -0.160 0.000 2.592 250 K HA 0.698 5.019 4.320 0.001 0.000 0.203 250 K C 0.771 177.316 176.600 -0.091 0.000 1.070 250 K CA 0.340 56.538 56.287 -0.149 0.000 1.062 250 K CB -0.956 31.406 32.500 -0.229 0.000 0.814 250 K HN 1.065 nan 8.250 nan 0.000 0.502 251 R N -0.761 119.698 120.500 -0.068 0.000 3.416 251 R HA -0.096 4.244 4.340 0.001 0.000 0.263 251 R C 0.077 176.348 176.300 -0.048 0.000 1.053 251 R CA 1.197 57.269 56.100 -0.047 0.000 0.705 251 R CB -3.289 26.985 30.300 -0.043 0.000 1.124 251 R HN 0.792 nan 8.270 nan 0.000 0.444 252 V N 1.185 121.072 119.914 -0.045 0.000 2.435 252 V HA 0.761 4.881 4.120 0.001 0.000 0.290 252 V C 0.396 176.462 176.094 -0.047 0.000 1.030 252 V CA -1.204 61.060 62.300 -0.060 0.000 0.881 252 V CB 2.002 33.793 31.823 -0.053 0.000 0.983 252 V HN 0.459 nan 8.190 nan 0.000 0.445 253 I N 3.976 124.487 120.570 -0.098 0.000 2.378 253 I HA 0.444 4.615 4.170 0.001 0.000 0.291 253 I C -0.102 175.930 176.117 -0.141 0.000 0.992 253 I CA -0.435 60.832 61.300 -0.055 0.000 1.154 253 I CB 1.347 39.327 38.000 -0.034 0.000 1.315 253 I HN 0.594 nan 8.210 nan 0.000 0.448 254 H N 5.463 124.540 119.070 0.012 0.000 2.488 254 H HA 0.491 5.047 4.556 0.001 0.000 0.322 254 H C 0.810 176.155 175.328 0.028 0.000 1.078 254 H CA -0.195 55.865 56.048 0.020 0.000 1.260 254 H CB 1.562 31.340 29.762 0.025 0.000 1.425 254 H HN 0.773 nan 8.280 nan 0.000 0.471 255 R N 2.916 123.486 120.500 0.116 0.000 0.907 255 R HA -0.017 4.323 4.340 0.001 0.000 0.051 255 R C 0.538 176.907 176.300 0.114 0.000 0.449 255 R CA 0.520 56.670 56.100 0.084 0.000 2.146 255 R CB -1.079 29.252 30.300 0.051 0.000 0.497 255 R HN 0.863 nan 8.270 nan 0.000 0.796 256 D N 0.431 120.892 120.400 0.102 0.000 2.399 256 D HA 0.214 4.855 4.640 0.001 0.000 0.241 256 D C -0.407 175.954 176.300 0.103 0.000 1.133 256 D CA 0.193 54.272 54.000 0.132 0.000 0.890 256 D CB 0.761 41.645 40.800 0.141 0.000 1.201 256 D HN 0.454 nan 8.370 nan 0.000 0.432 257 I N 0.030 120.657 120.570 0.095 0.000 2.410 257 I HA 0.388 4.559 4.170 0.001 0.000 0.286 257 I C 0.596 176.644 176.117 -0.115 0.000 1.009 257 I CA -0.843 60.468 61.300 0.017 0.000 1.111 257 I CB 1.584 39.605 38.000 0.035 0.000 1.262 257 I HN 0.504 nan 8.210 nan 0.000 0.443 258 K N 6.341 126.591 120.400 -0.251 0.000 2.118 258 K HA 0.599 4.920 4.320 0.001 0.000 0.254 258 K C -2.478 173.990 176.600 -0.220 0.000 0.961 258 K CA -1.738 54.221 56.287 -0.546 0.000 0.876 258 K CB 0.276 32.436 32.500 -0.567 0.000 1.077 258 K HN 0.332 nan 8.250 nan 0.000 0.440 259 P HA -0.099 nan 4.420 nan 0.000 0.223 259 P C 0.336 177.698 177.300 0.102 0.000 1.151 259 P CA 0.930 64.120 63.100 0.150 0.000 0.787 259 P CB 0.374 32.291 31.700 0.361 0.000 0.788 260 E N -0.427 119.732 120.200 -0.068 0.000 2.153 260 E HA -0.114 4.236 4.350 0.001 0.000 0.194 260 E C 1.240 177.784 176.600 -0.093 0.000 0.988 260 E CA 0.903 57.200 56.400 -0.172 0.000 0.811 260 E CB -0.600 28.884 29.700 -0.361 0.000 0.746 260 E HN 0.289 nan 8.360 nan 0.000 0.466 261 N N 0.140 118.794 118.700 -0.077 0.000 2.322 261 N HA 0.063 4.804 4.740 0.001 0.000 0.194 261 N C -0.498 175.002 175.510 -0.016 0.000 1.126 261 N CA 0.292 53.318 53.050 -0.040 0.000 0.845 261 N CB 0.556 39.028 38.487 -0.026 0.000 0.976 261 N HN 0.142 nan 8.380 nan 0.000 0.475 262 L N 1.661 122.878 121.223 -0.010 0.000 2.298 262 L HA 0.458 4.798 4.340 0.001 0.000 0.284 262 L C -0.123 176.719 176.870 -0.047 0.000 1.013 262 L CA -0.370 54.456 54.840 -0.023 0.000 0.824 262 L CB 1.395 43.457 42.059 0.005 0.000 1.221 262 L HN -0.226 nan 8.230 nan 0.000 0.418 263 L N 3.984 125.166 121.223 -0.069 0.000 2.331 263 L HA 0.645 4.985 4.340 0.001 0.000 0.268 263 L C -0.579 176.220 176.870 -0.120 0.000 1.015 263 L CA -0.926 53.864 54.840 -0.083 0.000 0.807 263 L CB 2.020 44.035 42.059 -0.074 0.000 1.293 263 L HN 0.447 nan 8.230 nan 0.000 0.451 264 L N 0.467 121.616 121.223 -0.123 0.000 2.376 264 L HA 0.554 4.894 4.340 0.001 0.000 0.275 264 L C 0.390 177.184 176.870 -0.126 0.000 0.987 264 L CA -0.425 54.342 54.840 -0.122 0.000 0.828 264 L CB 1.808 43.804 42.059 -0.106 0.000 1.249 264 L HN 0.671 nan 8.230 nan 0.000 0.409 265 G N 0.313 109.054 108.800 -0.098 0.000 2.588 265 G HA2 0.258 4.219 3.960 0.001 0.000 0.281 265 G HA3 0.258 4.219 3.960 0.001 0.000 0.281 265 G C 0.994 175.851 174.900 -0.072 0.000 1.236 265 G CA 0.205 45.251 45.100 -0.091 0.000 0.969 265 G HN 0.706 nan 8.290 nan 0.000 0.504 266 S N -1.013 114.656 115.700 -0.051 0.000 2.419 266 S HA -0.040 4.431 4.470 0.001 0.000 0.235 266 S C 1.966 176.553 174.600 -0.021 0.000 1.019 266 S CA 1.375 59.558 58.200 -0.030 0.000 0.982 266 S CB -0.164 63.035 63.200 -0.002 0.000 0.789 266 S HN 1.044 nan 8.310 nan 0.000 0.490 267 A N 0.367 123.176 122.820 -0.019 0.000 2.370 267 A HA 0.630 4.951 4.320 0.001 0.000 0.238 267 A C 1.627 179.199 177.584 -0.020 0.000 1.289 267 A CA 0.310 52.337 52.037 -0.017 0.000 0.885 267 A CB -1.112 17.881 19.000 -0.012 0.000 0.961 267 A HN 1.442 nan 8.150 nan 0.000 0.499 268 G N 0.260 109.045 108.800 -0.024 0.000 2.179 268 G HA2 -0.284 3.677 3.960 0.001 0.000 0.260 268 G HA3 -0.284 3.677 3.960 0.001 0.000 0.260 268 G C 0.094 175.007 174.900 0.021 0.000 0.977 268 G CA 0.312 45.404 45.100 -0.013 0.000 0.641 268 G HN 0.931 nan 8.290 nan 0.000 0.533 269 E N 1.411 121.612 120.200 0.001 0.000 2.338 269 E HA 0.396 4.747 4.350 0.001 0.000 0.272 269 E C 0.583 177.160 176.600 -0.040 0.000 1.029 269 E CA -0.751 55.656 56.400 0.010 0.000 0.872 269 E CB 1.545 31.243 29.700 -0.004 0.000 1.015 269 E HN 0.736 nan 8.360 nan 0.000 0.417 270 L N 2.286 123.470 121.223 -0.065 0.000 2.461 270 L HA 0.219 4.560 4.340 0.001 0.000 0.272 270 L C -0.430 176.390 176.870 -0.082 0.000 1.197 270 L CA -0.000 54.740 54.840 -0.166 0.000 0.836 270 L CB 0.386 42.281 42.059 -0.274 0.000 1.105 270 L HN 0.543 nan 8.230 nan 0.000 0.477 271 K N 5.924 126.271 120.400 -0.088 0.000 2.578 271 K HA 0.445 4.766 4.320 0.001 0.000 0.250 271 K C -1.160 175.412 176.600 -0.046 0.000 0.955 271 K CA -0.427 55.830 56.287 -0.051 0.000 0.825 271 K CB 1.819 34.289 32.500 -0.050 0.000 1.151 271 K HN 0.509 nan 8.250 nan 0.000 0.432 272 I N 2.358 122.904 120.570 -0.040 0.000 2.533 272 I HA 0.048 4.219 4.170 0.001 0.000 0.284 272 I C 0.832 176.958 176.117 0.014 0.000 1.109 272 I CA 0.219 61.494 61.300 -0.042 0.000 1.412 272 I CB 1.024 38.951 38.000 -0.122 0.000 1.396 272 I HN 0.728 nan 8.210 nan 0.000 0.543 273 A N 4.912 127.762 122.820 0.050 0.000 2.630 273 A HA 0.139 4.460 4.320 0.001 0.000 0.290 273 A C 0.243 177.965 177.584 0.231 0.000 1.267 273 A CA -0.275 51.846 52.037 0.140 0.000 0.950 273 A CB -0.207 18.835 19.000 0.070 0.000 1.144 273 A HN 0.689 nan 8.150 nan 0.000 0.527 274 D N 0.508 121.033 120.400 0.208 0.000 2.441 274 D HA 0.344 4.985 4.640 0.001 0.000 0.221 274 D C -0.525 176.000 176.300 0.375 0.000 1.156 274 D CA 0.032 54.178 54.000 0.243 0.000 0.896 274 D CB 0.157 41.058 40.800 0.168 0.000 1.028 274 D HN 0.142 nan 8.370 nan 0.000 0.509 294 D N -0.108 120.321 120.400 0.048 0.000 2.322 294 D HA -0.172 4.469 4.640 0.001 0.000 0.210 294 D C 0.828 176.976 176.300 -0.253 0.000 0.983 294 D CA 1.954 55.879 54.000 -0.125 0.000 0.902 294 D CB -0.070 40.556 40.800 -0.290 0.000 0.905 294 D HN 0.573 nan 8.370 nan 0.000 0.483 295 Y N -0.715 119.669 120.300 0.140 0.000 2.481 295 Y HA 0.311 4.862 4.550 0.001 0.000 0.247 295 Y C 0.357 176.365 175.900 0.180 0.000 1.151 295 Y CA -0.387 57.811 58.100 0.164 0.000 1.238 295 Y CB 0.405 38.928 38.460 0.105 0.000 1.179 295 Y HN -0.163 nan 8.280 nan 0.000 0.524 296 L N 3.729 125.068 121.223 0.193 0.000 2.307 296 L HA 0.379 4.720 4.340 0.001 0.000 0.282 296 L C -2.202 174.530 176.870 -0.230 0.000 1.051 296 L CA -2.161 52.690 54.840 0.020 0.000 0.804 296 L CB 1.030 43.075 42.059 -0.023 0.000 1.197 296 L HN -0.158 nan 8.230 nan 0.000 0.431 297 P HA 0.182 nan 4.420 nan 0.000 0.274 297 P C -2.393 174.341 177.300 -0.943 0.000 1.256 297 P CA -1.580 60.697 63.100 -1.371 0.000 0.795 297 P CB 0.324 31.409 31.700 -1.025 0.000 1.038 298 P HA -0.169 nan 4.420 nan 0.000 0.216 298 P C 1.531 178.530 177.300 -0.502 0.000 1.150 298 P CA 1.588 64.263 63.100 -0.708 0.000 0.837 298 P CB -0.222 31.035 31.700 -0.738 0.000 0.786 299 E N -0.211 119.688 120.200 -0.501 0.000 2.204 299 E HA -0.145 4.205 4.350 0.001 0.000 0.194 299 E C 1.627 178.094 176.600 -0.222 0.000 0.989 299 E CA 1.203 57.413 56.400 -0.318 0.000 0.824 299 E CB -1.020 28.512 29.700 -0.280 0.000 0.756 299 E HN 0.316 nan 8.360 nan 0.000 0.477 300 M N 0.673 120.127 119.600 -0.243 0.000 2.556 300 M HA 0.178 4.658 4.480 0.001 0.000 0.245 300 M C 2.100 178.332 176.300 -0.114 0.000 1.128 300 M CA 0.580 55.788 55.300 -0.153 0.000 1.069 300 M CB 0.035 32.552 32.600 -0.138 0.000 1.469 300 M HN 0.205 nan 8.290 nan 0.000 0.494 301 I N -3.767 116.712 120.570 -0.152 0.000 4.312 301 I HA 0.303 4.473 4.170 0.001 0.000 0.324 301 I C 0.477 176.610 176.117 0.028 0.000 1.298 301 I CA -0.261 60.999 61.300 -0.065 0.000 1.231 301 I CB 0.231 38.138 38.000 -0.155 0.000 1.152 301 I HN -0.053 nan 8.210 nan 0.000 0.421 310 V N 1.921 121.865 119.914 0.050 0.000 2.407 310 V HA -0.236 3.884 4.120 0.001 0.000 0.248 310 V C 1.771 177.945 176.094 0.134 0.000 1.055 310 V CA 2.227 64.568 62.300 0.069 0.000 1.049 310 V CB -0.322 31.518 31.823 0.029 0.000 0.662 310 V HN 0.201 nan 8.190 nan 0.000 0.455 311 D N 0.254 120.721 120.400 0.111 0.000 2.133 311 D HA -0.165 4.475 4.640 0.001 0.000 0.192 311 D C 2.122 178.493 176.300 0.117 0.000 1.001 311 D CA 1.244 55.312 54.000 0.113 0.000 0.844 311 D CB -0.251 40.605 40.800 0.092 0.000 0.944 311 D HN 0.215 nan 8.370 nan 0.000 0.447 312 L N 0.022 121.316 121.223 0.118 0.000 2.017 312 L HA -0.160 4.180 4.340 0.001 0.000 0.208 312 L C 2.355 179.298 176.870 0.122 0.000 1.073 312 L CA 1.174 56.077 54.840 0.104 0.000 0.745 312 L CB -1.555 40.564 42.059 0.099 0.000 0.894 312 L HN 0.382 nan 8.230 nan 0.000 0.432 313 W N 0.991 122.290 121.300 -0.003 0.000 2.338 313 W HA -0.230 4.431 4.660 0.000 0.000 0.304 313 W C 2.476 178.993 176.519 -0.003 0.000 1.212 313 W CA 1.812 59.150 57.345 -0.012 0.000 1.264 313 W CB -0.183 29.261 29.460 -0.026 0.000 1.142 313 W HN 0.165 nan 8.180 nan 0.000 0.512 314 S N 1.121 116.973 115.700 0.252 0.000 2.370 314 S HA -0.215 4.256 4.470 0.001 0.000 0.226 314 S C 1.721 176.335 174.600 0.024 0.000 1.033 314 S CA 1.516 59.813 58.200 0.161 0.000 1.011 314 S CB -0.695 62.605 63.200 0.167 0.000 0.852 314 S HN 0.085 nan 8.310 nan 0.000 0.457 315 L N 1.530 122.760 121.223 0.012 0.000 2.083 315 L HA -0.019 4.321 4.340 0.001 0.000 0.209 315 L C 2.507 179.314 176.870 -0.105 0.000 1.083 315 L CA 1.752 56.580 54.840 -0.020 0.000 0.752 315 L CB -1.670 40.401 42.059 0.019 0.000 0.899 315 L HN 0.391 nan 8.230 nan 0.000 0.433 316 G N -1.585 107.105 108.800 -0.183 0.000 2.404 316 G HA2 -0.147 3.813 3.960 0.001 0.000 0.215 316 G HA3 -0.147 3.813 3.960 0.001 0.000 0.215 316 G C 1.662 176.337 174.900 -0.374 0.000 1.174 316 G CA 0.869 45.785 45.100 -0.308 0.000 0.780 316 G HN 0.261 nan 8.290 nan 0.000 0.537 317 V N 0.944 120.611 119.914 -0.412 0.000 2.343 317 V HA -0.136 3.985 4.120 0.001 0.000 0.247 317 V C 2.909 178.870 176.094 -0.223 0.000 1.051 317 V CA 1.460 63.552 62.300 -0.346 0.000 1.036 317 V CB -0.429 31.264 31.823 -0.217 0.000 0.654 317 V HN 0.320 nan 8.190 nan 0.000 0.451 318 L N -0.825 120.256 121.223 -0.237 0.000 2.027 318 L HA -0.208 4.133 4.340 0.001 0.000 0.206 318 L C 2.679 179.125 176.870 -0.708 0.000 1.074 318 L CA 1.701 56.217 54.840 -0.541 0.000 0.745 318 L CB -0.726 41.007 42.059 -0.544 0.000 0.898 318 L HN 0.452 nan 8.230 nan 0.000 0.433 319 C N -0.823 118.285 119.300 -0.320 0.000 2.413 319 C HA -0.267 4.194 4.460 0.001 0.000 0.277 319 C C 2.825 177.792 174.990 -0.039 0.000 1.265 319 C CA 0.882 59.850 59.018 -0.084 0.000 1.752 319 C CB -0.672 27.041 27.740 -0.045 0.000 1.998 319 C HN 0.584 nan 8.230 nan 0.000 0.489 320 Y N 1.298 121.462 120.300 -0.226 0.000 2.153 320 Y HA -0.082 4.468 4.550 0.001 0.000 0.289 320 Y C 2.464 178.296 175.900 -0.113 0.000 1.127 320 Y CA 2.367 60.356 58.100 -0.185 0.000 1.131 320 Y CB -0.716 37.537 38.460 -0.345 0.000 0.995 320 Y HN 0.442 nan 8.280 nan 0.000 0.505 321 E N -0.529 119.725 120.200 0.089 0.000 2.085 321 E HA -0.210 4.141 4.350 0.001 0.000 0.194 321 E C 1.994 178.661 176.600 0.112 0.000 0.994 321 E CA 1.552 58.002 56.400 0.083 0.000 0.801 321 E CB -0.320 29.418 29.700 0.062 0.000 0.743 321 E HN 0.428 nan 8.360 nan 0.000 0.453 322 F N 0.621 120.599 119.950 0.046 0.000 2.126 322 F HA -0.171 4.356 4.527 0.001 0.000 0.299 322 F C 2.178 177.954 175.800 -0.041 0.000 1.096 322 F CA 0.971 58.974 58.000 0.005 0.000 1.255 322 F CB -0.808 38.403 39.000 0.351 0.000 0.997 322 F HN 0.101 nan 8.300 nan 0.000 0.479 323 L N -1.396 119.959 121.223 0.220 0.000 2.209 323 L HA -0.056 4.285 4.340 0.001 0.000 0.207 323 L C 2.042 179.020 176.870 0.179 0.000 1.094 323 L CA 0.408 55.366 54.840 0.196 0.000 0.790 323 L CB -0.420 41.740 42.059 0.168 0.000 0.932 323 L HN -0.112 nan 8.230 nan 0.000 0.447 324 V N -1.101 118.811 119.914 -0.003 0.000 3.125 324 V HA 0.289 4.409 4.120 0.001 0.000 0.249 324 V C 1.646 177.765 176.094 0.042 0.000 1.113 324 V CA 0.964 63.270 62.300 0.009 0.000 1.106 324 V CB 0.175 31.728 31.823 -0.450 0.000 0.768 324 V HN 0.583 nan 8.190 nan 0.000 0.468 325 G N 1.488 110.289 108.800 0.001 0.000 2.175 325 G HA2 -0.241 3.720 3.960 0.001 0.000 0.244 325 G HA3 -0.241 3.720 3.960 0.001 0.000 0.244 325 G C 0.149 175.066 174.900 0.028 0.000 0.982 325 G CA 0.357 45.445 45.100 -0.020 0.000 0.641 325 G HN 0.742 nan 8.290 nan 0.000 0.527 326 K N -0.317 120.129 120.400 0.077 0.000 2.502 326 K HA 0.710 5.030 4.320 0.001 0.000 0.257 326 K C -3.274 173.399 176.600 0.122 0.000 0.938 326 K CA -2.322 54.021 56.287 0.093 0.000 0.819 326 K CB 3.029 35.575 32.500 0.077 0.000 1.333 326 K HN -0.007 nan 8.250 nan 0.000 0.434 327 P HA 0.039 nan 4.420 nan 0.000 0.268 327 P C -1.945 175.149 177.300 -0.344 0.000 1.205 327 P CA -1.141 61.856 63.100 -0.173 0.000 0.771 327 P CB 0.316 31.813 31.700 -0.338 0.000 0.858 328 P HA -0.112 nan 4.420 nan 0.000 0.219 328 P C 0.587 177.232 177.300 -1.092 0.000 1.146 328 P CA 1.631 63.809 63.100 -1.538 0.000 0.808 328 P CB -0.155 30.241 31.700 -2.172 0.000 0.779 329 F N -0.775 118.987 119.950 -0.314 0.000 2.661 329 F HA 0.271 4.798 4.527 0.001 0.000 0.306 329 F C 1.128 176.864 175.800 -0.108 0.000 1.094 329 F CA -0.949 56.954 58.000 -0.161 0.000 1.254 329 F CB -0.378 38.568 39.000 -0.091 0.000 1.040 329 F HN -0.140 nan 8.300 nan 0.000 0.562 330 E N 1.930 122.116 120.200 -0.023 0.000 2.465 330 E HA 0.380 4.730 4.350 0.001 0.000 0.260 330 E C -0.232 176.379 176.600 0.020 0.000 0.980 330 E CA 0.059 56.459 56.400 -0.001 0.000 0.927 330 E CB 0.661 30.349 29.700 -0.021 0.000 0.934 330 E HN 0.297 nan 8.360 nan 0.000 0.459 331 A N 2.950 125.792 122.820 0.036 0.000 2.552 331 A HA 0.508 4.828 4.320 0.001 0.000 0.288 331 A C 0.514 178.119 177.584 0.035 0.000 1.193 331 A CA 0.124 52.182 52.037 0.036 0.000 0.713 331 A CB 0.506 19.533 19.000 0.046 0.000 1.305 331 A HN 0.718 nan 8.150 nan 0.000 0.424 332 N N -0.899 117.819 118.700 0.030 0.000 2.396 332 N HA 0.301 5.041 4.740 0.001 0.000 0.180 332 N C 0.622 176.149 175.510 0.029 0.000 1.028 332 N CA 1.809 54.876 53.050 0.028 0.000 0.893 332 N CB -0.171 38.329 38.487 0.022 0.000 0.967 332 N HN 0.711 nan 8.380 nan 0.000 0.440 333 T N -2.996 111.578 114.554 0.033 0.000 2.907 333 T HA 0.530 4.880 4.350 0.001 0.000 0.292 333 T C 1.332 176.058 174.700 0.044 0.000 1.043 333 T CA 0.069 62.188 62.100 0.032 0.000 1.003 333 T CB 0.950 69.833 68.868 0.025 0.000 1.084 333 T HN 0.413 nan 8.240 nan 0.000 0.483 334 Y N -0.228 120.096 120.300 0.040 0.000 2.224 334 Y HA 0.027 4.578 4.550 0.001 0.000 0.289 334 Y C 2.736 178.681 175.900 0.075 0.000 1.146 334 Y CA 2.001 60.134 58.100 0.055 0.000 1.182 334 Y CB -1.598 36.884 38.460 0.037 0.000 0.983 334 Y HN 0.863 nan 8.280 nan 0.000 0.524 335 Q N 0.138 119.964 119.800 0.043 0.000 2.079 335 Q HA -0.182 4.159 4.340 0.001 0.000 0.200 335 Q C 1.967 178.025 176.000 0.097 0.000 0.974 335 Q CA 2.027 57.855 55.803 0.043 0.000 0.840 335 Q CB -0.796 27.939 28.738 -0.006 0.000 0.898 335 Q HN 0.801 nan 8.270 nan 0.000 0.430 336 E N 0.200 120.443 120.200 0.072 0.000 2.106 336 E HA -0.096 4.254 4.350 0.001 0.000 0.192 336 E C 2.130 178.785 176.600 0.091 0.000 0.984 336 E CA 1.865 58.309 56.400 0.073 0.000 0.806 336 E CB -0.364 29.366 29.700 0.050 0.000 0.750 336 E HN 0.656 nan 8.360 nan 0.000 0.458 337 T N -0.256 114.355 114.554 0.095 0.000 2.746 337 T HA -0.169 4.182 4.350 0.001 0.000 0.267 337 T C 1.483 176.237 174.700 0.090 0.000 1.039 337 T CA 1.366 63.524 62.100 0.097 0.000 1.142 337 T CB -0.657 68.262 68.868 0.085 0.000 0.866 337 T HN 0.316 nan 8.240 nan 0.000 0.444 338 Y N 2.158 122.454 120.300 -0.008 0.000 2.128 338 Y HA -0.208 4.342 4.550 0.001 0.000 0.284 338 Y C 2.336 178.212 175.900 -0.040 0.000 1.154 338 Y CA 1.515 59.596 58.100 -0.033 0.000 1.149 338 Y CB -0.129 38.315 38.460 -0.027 0.000 0.976 338 Y HN 0.063 nan 8.280 nan 0.000 0.505 339 K N -0.403 120.100 120.400 0.172 0.000 2.097 339 K HA -0.181 4.140 4.320 0.001 0.000 0.206 339 K C 2.172 178.768 176.600 -0.008 0.000 1.049 339 K CA 1.301 57.640 56.287 0.086 0.000 0.933 339 K CB -0.130 32.430 32.500 0.100 0.000 0.717 339 K HN 0.249 nan 8.250 nan 0.000 0.442 340 R N 0.804 121.318 120.500 0.022 0.000 2.073 340 R HA -0.083 4.258 4.340 0.001 0.000 0.234 340 R C 2.325 178.554 176.300 -0.118 0.000 1.134 340 R CA 1.318 57.469 56.100 0.085 0.000 0.952 340 R CB -0.666 29.775 30.300 0.235 0.000 0.850 340 R HN 0.270 nan 8.270 nan 0.000 0.433 341 I N 0.215 120.558 120.570 -0.377 0.000 2.202 341 I HA -0.230 3.940 4.170 0.001 0.000 0.242 341 I C 2.678 178.531 176.117 -0.440 0.000 1.091 341 I CA 1.197 62.058 61.300 -0.732 0.000 1.368 341 I CB -0.425 37.238 38.000 -0.560 0.000 1.058 341 I HN 0.114 nan 8.210 nan 0.000 0.410 342 S N 0.924 116.396 115.700 -0.379 0.000 2.370 342 S HA -0.161 4.309 4.470 0.001 0.000 0.226 342 S C 2.061 176.594 174.600 -0.111 0.000 1.033 342 S CA 1.504 59.551 58.200 -0.255 0.000 1.011 342 S CB -0.163 62.835 63.200 -0.336 0.000 0.852 342 S HN 0.366 nan 8.310 nan 0.000 0.457 343 R N 0.065 120.505 120.500 -0.100 0.000 2.317 343 R HA 0.253 4.593 4.340 0.001 0.000 0.208 343 R C 0.181 176.495 176.300 0.023 0.000 0.914 343 R CA 0.461 56.525 56.100 -0.061 0.000 1.060 343 R CB 0.274 30.550 30.300 -0.039 0.000 1.015 343 R HN 0.251 nan 8.270 nan 0.000 0.498 344 V N 2.077 122.034 119.914 0.071 0.000 5.949 344 V HA -0.241 3.880 4.120 0.001 0.000 0.287 344 V C -0.488 175.846 176.094 0.399 0.000 0.603 344 V CA 1.193 63.684 62.300 0.318 0.000 0.608 344 V CB -1.806 30.269 31.823 0.420 0.000 0.259 344 V HN 0.446 nan 8.190 nan 0.000 0.742 345 E N 1.713 122.168 120.200 0.426 0.000 2.079 345 E HA 0.543 4.894 4.350 0.001 0.000 0.252 345 E C -0.179 176.494 176.600 0.121 0.000 0.992 345 E CA -0.377 56.121 56.400 0.163 0.000 0.829 345 E CB 0.588 30.340 29.700 0.087 0.000 1.158 345 E HN 0.741 nan 8.360 nan 0.000 0.435 346 F N -0.346 119.490 119.950 -0.190 0.000 2.546 346 F HA 0.695 5.222 4.527 0.001 0.000 0.320 346 F C -0.188 175.330 175.800 -0.470 0.000 1.076 346 F CA -1.060 56.605 58.000 -0.558 0.000 0.928 346 F CB 1.424 39.790 39.000 -1.056 0.000 1.189 346 F HN -0.047 nan 8.300 nan 0.000 0.465 347 T N -0.185 114.174 114.554 -0.325 0.000 2.893 347 T HA 0.667 5.018 4.350 0.001 0.000 0.293 347 T C -1.084 173.490 174.700 -0.210 0.000 1.027 347 T CA -0.693 61.230 62.100 -0.296 0.000 0.988 347 T CB 1.200 69.978 68.868 -0.149 0.000 1.043 347 T HN 0.497 nan 8.240 nan 0.000 0.461 348 F N 2.878 122.860 119.950 0.053 0.000 2.385 348 F HA 0.506 5.034 4.527 0.001 0.000 0.336 348 F C -1.377 174.322 175.800 -0.168 0.000 1.100 348 F CA -1.960 56.002 58.000 -0.064 0.000 1.116 348 F CB 0.527 39.452 39.000 -0.125 0.000 1.166 348 F HN 0.442 nan 8.300 nan 0.000 0.511 349 P HA 0.041 nan 4.420 nan 0.000 0.272 349 P C 0.069 177.207 177.300 -0.270 0.000 1.240 349 P CA -0.221 62.751 63.100 -0.214 0.000 0.791 349 P CB 0.885 32.381 31.700 -0.340 0.000 0.978 350 D N 0.252 120.586 120.400 -0.109 0.000 2.190 350 D HA -0.151 4.490 4.640 0.001 0.000 0.200 350 D C 1.590 177.860 176.300 -0.051 0.000 0.992 350 D CA 1.347 55.320 54.000 -0.045 0.000 0.854 350 D CB -0.397 40.424 40.800 0.035 0.000 0.936 350 D HN 0.546 nan 8.370 nan 0.000 0.462 351 F N 0.141 120.089 119.950 -0.004 0.000 2.456 351 F HA 0.094 4.622 4.527 0.001 0.000 0.298 351 F C 0.871 176.653 175.800 -0.030 0.000 1.104 351 F CA -0.236 57.757 58.000 -0.012 0.000 1.435 351 F CB -0.608 38.389 39.000 -0.006 0.000 1.078 351 F HN -0.358 nan 8.300 nan 0.000 0.546 352 V N 3.500 123.124 119.914 -0.485 0.000 2.485 352 V HA 0.047 4.168 4.120 0.001 0.000 0.287 352 V C 0.940 176.887 176.094 -0.245 0.000 1.022 352 V CA 0.008 62.102 62.300 -0.343 0.000 1.067 352 V CB -0.031 31.493 31.823 -0.499 0.000 0.967 352 V HN 0.525 nan 8.190 nan 0.000 0.479 353 T N 2.243 116.722 114.554 -0.125 0.000 2.860 353 T HA 0.163 4.514 4.350 0.001 0.000 0.299 353 T C 1.047 175.614 174.700 -0.222 0.000 1.045 353 T CA -0.562 61.489 62.100 -0.082 0.000 1.071 353 T CB 1.014 69.937 68.868 0.092 0.000 0.985 353 T HN 0.617 nan 8.240 nan 0.000 0.537 354 E N 1.740 121.855 120.200 -0.142 0.000 2.110 354 E HA -0.050 4.301 4.350 0.001 0.000 0.193 354 E C 2.371 178.866 176.600 -0.174 0.000 0.988 354 E CA 1.525 57.824 56.400 -0.168 0.000 0.804 354 E CB -1.051 28.603 29.700 -0.077 0.000 0.745 354 E HN 0.941 nan 8.360 nan 0.000 0.458 355 G N 1.034 109.785 108.800 -0.083 0.000 2.432 355 G HA2 -0.196 3.765 3.960 0.001 0.000 0.219 355 G HA3 -0.196 3.765 3.960 0.001 0.000 0.219 355 G C 1.700 176.322 174.900 -0.462 0.000 1.135 355 G CA 1.109 46.202 45.100 -0.011 0.000 0.767 355 G HN 0.391 nan 8.290 nan 0.000 0.550 356 A N 0.661 122.893 122.820 -0.980 0.000 1.930 356 A HA 0.127 4.448 4.320 0.001 0.000 0.215 356 A C 2.424 179.536 177.584 -0.786 0.000 1.176 356 A CA 1.173 52.373 52.037 -1.395 0.000 0.632 356 A CB -0.253 17.988 19.000 -1.265 0.000 0.819 356 A HN 0.338 nan 8.150 nan 0.000 0.445 357 R N -0.422 119.658 120.500 -0.699 0.000 2.092 357 R HA -0.134 4.206 4.340 0.001 0.000 0.231 357 R C 1.862 178.007 176.300 -0.258 0.000 1.119 357 R CA 1.516 57.187 56.100 -0.715 0.000 0.970 357 R CB -0.414 29.352 30.300 -0.889 0.000 0.864 357 R HN 0.656 nan 8.270 nan 0.000 0.440 358 D N 0.607 120.894 120.400 -0.189 0.000 2.084 358 D HA -0.174 4.466 4.640 0.001 0.000 0.194 358 D C 1.796 178.071 176.300 -0.041 0.000 0.990 358 D CA 0.813 54.802 54.000 -0.018 0.000 0.826 358 D CB 0.060 40.921 40.800 0.103 0.000 0.971 358 D HN -0.002 nan 8.370 nan 0.000 0.453 359 L N 0.399 121.472 121.223 -0.250 0.000 1.989 359 L HA -0.088 4.253 4.340 0.001 0.000 0.211 359 L C 2.148 178.880 176.870 -0.231 0.000 1.071 359 L CA 1.600 56.184 54.840 -0.426 0.000 0.749 359 L CB -0.596 41.042 42.059 -0.702 0.000 0.890 359 L HN 0.229 nan 8.230 nan 0.000 0.431 360 I N -1.139 119.301 120.570 -0.217 0.000 2.226 360 I HA -0.311 3.860 4.170 0.001 0.000 0.245 360 I C 2.377 178.446 176.117 -0.080 0.000 1.100 360 I CA 1.465 62.674 61.300 -0.153 0.000 1.374 360 I CB -0.460 37.520 38.000 -0.033 0.000 1.057 360 I HN 0.210 nan 8.210 nan 0.000 0.413 361 S N 0.250 116.021 115.700 0.118 0.000 2.382 361 S HA -0.129 4.342 4.470 0.001 0.000 0.228 361 S C 2.039 176.724 174.600 0.141 0.000 1.027 361 S CA 1.138 59.492 58.200 0.256 0.000 0.991 361 S CB -0.246 63.120 63.200 0.276 0.000 0.823 361 S HN 0.382 nan 8.310 nan 0.000 0.469 362 R N 0.041 120.582 120.500 0.068 0.000 2.153 362 R HA 0.104 4.445 4.340 0.001 0.000 0.218 362 R C 1.629 177.955 176.300 0.043 0.000 1.072 362 R CA 0.601 56.741 56.100 0.066 0.000 0.990 362 R CB -0.218 30.122 30.300 0.067 0.000 0.889 362 R HN 0.254 nan 8.270 nan 0.000 0.452 363 L N 0.335 121.543 121.223 -0.026 0.000 2.131 363 L HA 0.019 4.359 4.340 0.001 0.000 0.206 363 L C 1.123 177.936 176.870 -0.094 0.000 1.087 363 L CA 1.388 56.193 54.840 -0.059 0.000 0.767 363 L CB -0.218 41.759 42.059 -0.137 0.000 0.917 363 L HN 0.090 nan 8.230 nan 0.000 0.441 364 L N 1.133 122.237 121.223 -0.198 0.000 2.648 364 L HA 0.146 4.486 4.340 0.001 0.000 0.238 364 L C -0.026 176.951 176.870 0.178 0.000 1.316 364 L CA -0.251 54.389 54.840 -0.333 0.000 1.241 364 L CB -0.440 41.195 42.059 -0.707 0.000 1.499 364 L HN -0.023 nan 8.230 nan 0.000 0.411 365 K N -0.235 120.348 120.400 0.305 0.000 2.130 365 K HA 0.154 4.475 4.320 0.001 0.000 0.268 365 K C 0.913 177.768 176.600 0.425 0.000 0.983 365 K CA -0.557 55.929 56.287 0.332 0.000 0.893 365 K CB 1.749 34.375 32.500 0.211 0.000 1.066 365 K HN 0.203 nan 8.250 nan 0.000 0.450 366 H N 2.338 121.549 119.070 0.235 0.000 2.321 366 H HA -0.091 4.466 4.556 0.001 0.000 0.300 366 H C -0.163 175.175 175.328 0.017 0.000 1.087 366 H CA 1.217 57.316 56.048 0.085 0.000 1.319 366 H CB 0.496 30.277 29.762 0.031 0.000 1.379 366 H HN 0.630 nan 8.280 nan 0.000 0.501 367 N N 1.266 120.041 118.700 0.126 0.000 2.420 367 N HA -0.009 4.732 4.740 0.001 0.000 0.262 367 N C -1.840 173.687 175.510 0.027 0.000 1.144 367 N CA -1.370 51.710 53.050 0.049 0.000 0.952 367 N CB 1.497 40.039 38.487 0.092 0.000 1.081 367 N HN 0.103 nan 8.380 nan 0.000 0.480 368 P HA -0.120 nan 4.420 nan 0.000 0.216 368 P C 0.747 178.065 177.300 0.029 0.000 1.150 368 P CA 1.109 64.206 63.100 -0.005 0.000 0.837 368 P CB 0.275 31.946 31.700 -0.048 0.000 0.786 369 S N -0.634 115.080 115.700 0.024 0.000 2.423 369 S HA -0.142 4.329 4.470 0.001 0.000 0.231 369 S C 1.671 176.298 174.600 0.045 0.000 1.014 369 S CA 0.998 59.216 58.200 0.030 0.000 0.965 369 S CB -0.709 62.505 63.200 0.023 0.000 0.785 369 S HN 0.375 nan 8.310 nan 0.000 0.495 370 Q N 0.268 120.102 119.800 0.058 0.000 2.444 370 Q HA 0.147 4.488 4.340 0.001 0.000 0.206 370 Q C 0.150 176.199 176.000 0.081 0.000 0.948 370 Q CA 0.147 55.991 55.803 0.069 0.000 0.946 370 Q CB 0.231 29.016 28.738 0.078 0.000 1.027 370 Q HN 0.391 nan 8.270 nan 0.000 0.513 371 R N 1.854 122.404 120.500 0.084 0.000 2.490 371 R HA 0.208 4.548 4.340 0.001 0.000 0.278 371 R C -2.188 174.156 176.300 0.074 0.000 1.069 371 R CA -1.696 54.458 56.100 0.089 0.000 1.080 371 R CB 0.210 30.573 30.300 0.106 0.000 1.030 371 R HN 0.000 nan 8.270 nan 0.000 0.491 372 P HA -0.011 nan 4.420 nan 0.000 0.273 372 P C -0.582 176.758 177.300 0.065 0.000 1.250 372 P CA -0.279 62.864 63.100 0.071 0.000 0.793 372 P CB 0.615 32.363 31.700 0.080 0.000 1.011 373 M N 0.062 119.699 119.600 0.063 0.000 2.197 373 M HA 0.146 4.627 4.480 0.001 0.000 0.305 373 M C 1.438 177.777 176.300 0.064 0.000 1.162 373 M CA -0.032 55.303 55.300 0.058 0.000 1.099 373 M CB -0.014 32.616 32.600 0.051 0.000 1.430 373 M HN 0.190 nan 8.290 nan 0.000 0.481 374 L N 1.153 122.412 121.223 0.060 0.000 2.141 374 L HA -0.156 4.185 4.340 0.001 0.000 0.209 374 L C 2.410 179.323 176.870 0.072 0.000 1.094 374 L CA 1.014 55.893 54.840 0.065 0.000 0.763 374 L CB -0.732 41.363 42.059 0.059 0.000 0.908 374 L HN 0.719 nan 8.230 nan 0.000 0.437 375 R N 0.728 121.267 120.500 0.066 0.000 2.096 375 R HA -0.193 4.148 4.340 0.001 0.000 0.235 375 R C 1.515 177.863 176.300 0.081 0.000 1.127 375 R CA 1.703 57.844 56.100 0.068 0.000 0.968 375 R CB -0.580 29.754 30.300 0.057 0.000 0.861 375 R HN 0.449 nan 8.270 nan 0.000 0.440 376 E N 0.917 121.168 120.200 0.085 0.000 2.208 376 E HA -0.050 4.301 4.350 0.001 0.000 0.193 376 E C 2.088 178.776 176.600 0.147 0.000 0.988 376 E CA 1.005 57.469 56.400 0.106 0.000 0.828 376 E CB 0.140 29.898 29.700 0.098 0.000 0.763 376 E HN 0.161 nan 8.360 nan 0.000 0.478 377 V N 1.331 121.320 119.914 0.125 0.000 2.358 377 V HA -0.224 3.896 4.120 0.001 0.000 0.246 377 V C 2.209 178.398 176.094 0.159 0.000 1.047 377 V CA 1.368 63.747 62.300 0.132 0.000 1.035 377 V CB -0.351 31.527 31.823 0.092 0.000 0.658 377 V HN 0.264 nan 8.190 nan 0.000 0.452 378 L N -0.386 120.912 121.223 0.126 0.000 2.275 378 L HA -0.092 4.249 4.340 0.001 0.000 0.215 378 L C 2.167 179.106 176.870 0.115 0.000 1.119 378 L CA 1.322 56.231 54.840 0.115 0.000 0.790 378 L CB -0.347 41.767 42.059 0.092 0.000 0.919 378 L HN 0.393 nan 8.230 nan 0.000 0.443 379 E N -2.004 118.269 120.200 0.122 0.000 2.481 379 E HA -0.008 4.343 4.350 0.001 0.000 0.198 379 E C 0.084 176.756 176.600 0.121 0.000 1.027 379 E CA -0.219 56.240 56.400 0.099 0.000 0.900 379 E CB 0.261 30.004 29.700 0.072 0.000 0.993 379 E HN 0.384 nan 8.360 nan 0.000 0.482 380 H N 1.364 120.487 119.070 0.088 0.000 2.964 380 H HA -0.013 4.543 4.556 0.001 0.000 0.328 380 H C -1.704 173.697 175.328 0.122 0.000 1.030 380 H CA -1.144 54.971 56.048 0.111 0.000 1.445 380 H CB 1.080 30.930 29.762 0.145 0.000 1.449 380 H HN -0.134 nan 8.280 nan 0.000 0.581 381 P HA -0.174 nan 4.420 nan 0.000 0.216 381 P C 1.074 178.475 177.300 0.168 0.000 1.150 381 P CA 1.185 64.277 63.100 -0.013 0.000 0.837 381 P CB -0.072 31.567 31.700 -0.102 0.000 0.786 382 W N 0.246 121.674 121.300 0.213 0.000 2.355 382 W HA -0.171 4.489 4.660 0.001 0.000 0.309 382 W C 1.915 178.529 176.519 0.158 0.000 1.206 382 W CA 1.289 58.764 57.345 0.217 0.000 1.284 382 W CB -0.671 28.952 29.460 0.271 0.000 1.145 382 W HN -0.237 nan 8.180 nan 0.000 0.502 383 I N 0.731 121.513 120.570 0.353 0.000 2.127 383 I HA -0.313 3.857 4.170 0.001 0.000 0.241 383 I C 2.555 178.646 176.117 -0.044 0.000 1.075 383 I CA 2.478 63.838 61.300 0.100 0.000 1.334 383 I CB -2.002 36.130 38.000 0.220 0.000 1.040 383 I HN 0.173 nan 8.210 nan 0.000 0.405 384 T N -0.712 113.855 114.554 0.022 0.000 2.962 384 T HA 0.036 4.386 4.350 0.001 0.000 0.270 384 T C 1.933 176.594 174.700 -0.063 0.000 1.088 384 T CA 0.944 63.036 62.100 -0.013 0.000 1.127 384 T CB -0.361 68.516 68.868 0.016 0.000 0.883 384 T HN 0.289 nan 8.240 nan 0.000 0.493 385 A N 2.126 124.890 122.820 -0.094 0.000 1.968 385 A HA 0.050 4.371 4.320 0.001 0.000 0.217 385 A C 2.347 179.814 177.584 -0.195 0.000 1.169 385 A CA 1.061 53.024 52.037 -0.123 0.000 0.638 385 A CB -0.309 18.628 19.000 -0.105 0.000 0.812 385 A HN 0.565 nan 8.150 nan 0.000 0.446 386 N N -0.969 117.541 118.700 -0.315 0.000 2.273 386 N HA 0.059 4.799 4.740 0.001 0.000 0.192 386 N C 0.247 175.591 175.510 -0.277 0.000 1.132 386 N CA 0.170 52.997 53.050 -0.372 0.000 0.887 386 N CB 0.337 38.408 38.487 -0.693 0.000 1.048 386 N HN 0.269 nan 8.380 nan 0.000 0.490 387 S N 0.830 116.400 115.700 -0.216 0.000 2.549 387 S HA 0.240 4.710 4.470 0.001 0.000 0.279 387 S C 0.582 175.121 174.600 -0.101 0.000 1.321 387 S CA -0.305 57.813 58.200 -0.137 0.000 1.054 387 S CB 0.699 63.854 63.200 -0.075 0.000 0.899 387 S HN 0.091 nan 8.310 nan 0.000 0.497 388 S N 0.000 115.646 115.700 -0.090 0.000 2.498 388 S HA 0.000 4.471 4.470 0.001 0.000 0.327 388 S CA 0.000 58.158 58.200 -0.070 0.000 1.107 388 S CB 0.000 63.156 63.200 -0.073 0.000 0.593 388 S HN 0.000 nan 8.310 nan 0.000 0.517