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 3bfk_1_B DATA FIRST_RESID 7 DATA SEQUENCE YYDYLFKIVL IGDSGVGKSN LLSRFTRDEF NLESKSTIGV EFATKSIQLK DATA SEQUENCE NNKIIKAQIW DTAGQERYRA ITSAYYRGAV GALLVYDITK KNSFENIEKW DATA SEQUENCE LKELRDNADS NIVILLVGNK SDLKHLRVIN DNDATQYAKK EKLAFIETSA DATA SEQUENCE LEATNVELAF HQLLNEIYNV RQKKQATKN 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 7 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.907 175.900 0.011 0.000 1.272 7 Y CA 0.000 58.049 58.100 -0.085 0.000 1.940 7 Y CB 0.000 38.408 38.460 -0.087 0.000 1.050 8 Y N 2.244 122.015 120.300 -0.882 0.000 2.562 8 Y HA 0.544 5.095 4.550 0.001 0.000 0.345 8 Y C -0.234 175.100 175.900 -0.944 0.000 1.045 8 Y CA -1.077 56.617 58.100 -0.676 0.000 1.028 8 Y CB 1.182 39.445 38.460 -0.327 0.000 1.297 8 Y HN 0.529 nan 8.280 nan 0.000 0.463 9 D N 0.456 120.656 120.400 -0.333 0.000 2.120 9 D HA -0.050 4.591 4.640 0.001 0.000 0.202 9 D C -0.589 175.525 176.300 -0.309 0.000 0.972 9 D CA 1.908 55.712 54.000 -0.327 0.000 0.837 9 D CB 0.171 40.849 40.800 -0.203 0.000 0.989 9 D HN 0.413 nan 8.370 nan 0.000 0.469 10 Y N -0.040 120.250 120.300 -0.016 0.000 2.462 10 Y HA 0.351 4.902 4.550 0.001 0.000 0.346 10 Y C -0.205 175.548 175.900 -0.245 0.000 0.976 10 Y CA -0.978 57.055 58.100 -0.112 0.000 1.044 10 Y CB 1.990 40.239 38.460 -0.352 0.000 1.230 10 Y HN -0.191 nan 8.280 nan 0.000 0.455 11 L N 4.763 126.016 121.223 0.051 0.000 2.272 11 L HA 0.518 4.858 4.340 0.001 0.000 0.289 11 L C -1.883 175.071 176.870 0.141 0.000 1.032 11 L CA -0.416 54.343 54.840 -0.136 0.000 0.810 11 L CB 0.322 42.340 42.059 -0.068 0.000 1.205 11 L HN 0.466 nan 8.230 nan 0.000 0.422 12 F N 4.642 124.595 119.950 0.006 0.000 2.403 12 F HA 0.397 4.925 4.527 0.001 0.000 0.355 12 F C 0.479 176.310 175.800 0.050 0.000 1.119 12 F CA -1.181 56.837 58.000 0.030 0.000 1.007 12 F CB 1.277 40.299 39.000 0.036 0.000 1.194 12 F HN 0.411 nan 8.300 nan 0.000 0.443 13 K N 4.910 125.448 120.400 0.232 0.000 2.297 13 K HA 0.579 4.900 4.320 0.001 0.000 0.286 13 K C -0.947 175.737 176.600 0.139 0.000 1.053 13 K CA -0.091 56.309 56.287 0.189 0.000 0.940 13 K CB 0.510 33.066 32.500 0.093 0.000 1.019 13 K HN 0.634 nan 8.250 nan 0.000 0.475 14 I N 5.363 126.057 120.570 0.207 0.000 2.436 14 I HA 0.210 4.381 4.170 0.001 0.000 0.289 14 I C -0.538 175.682 176.117 0.171 0.000 1.010 14 I CA -1.249 60.145 61.300 0.157 0.000 1.098 14 I CB 1.960 40.083 38.000 0.205 0.000 1.266 14 I HN 0.358 nan 8.210 nan 0.000 0.434 15 V N 4.693 124.629 119.914 0.037 0.000 2.513 15 V HA 0.593 4.714 4.120 0.001 0.000 0.299 15 V C -0.710 175.428 176.094 0.072 0.000 1.035 15 V CA -0.770 61.515 62.300 -0.026 0.000 0.889 15 V CB 1.594 33.152 31.823 -0.442 0.000 0.988 15 V HN 0.403 nan 8.190 nan 0.000 0.440 16 L N 6.486 127.798 121.223 0.148 0.000 2.289 16 L HA 0.683 5.024 4.340 0.001 0.000 0.285 16 L C -0.001 176.887 176.870 0.030 0.000 1.049 16 L CA -0.267 54.627 54.840 0.088 0.000 0.804 16 L CB 1.105 43.228 42.059 0.106 0.000 1.195 16 L HN 0.882 nan 8.230 nan 0.000 0.428 17 I N -0.309 120.213 120.570 -0.080 0.000 2.730 17 I HA 1.056 5.227 4.170 0.001 0.000 0.298 17 I C 0.008 175.781 176.117 -0.573 0.000 1.089 17 I CA -0.505 60.614 61.300 -0.301 0.000 1.041 17 I CB 2.436 40.359 38.000 -0.129 0.000 1.235 17 I HN 0.628 nan 8.210 nan 0.000 0.423 18 G N 2.735 110.803 108.800 -1.219 0.000 2.350 18 G HA2 0.115 4.076 3.960 0.001 0.000 0.304 18 G HA3 0.115 4.076 3.960 0.001 0.000 0.304 18 G C -1.880 172.560 174.900 -0.767 0.000 1.421 18 G CA -0.949 43.429 45.100 -1.204 0.000 0.934 18 G HN 0.729 nan 8.290 nan 0.000 0.632 19 D N 0.207 120.566 120.400 -0.069 0.000 2.449 19 D HA 0.374 5.015 4.640 0.001 0.000 0.236 19 D C 1.090 177.424 176.300 0.057 0.000 1.149 19 D CA 0.709 54.836 54.000 0.211 0.000 0.878 19 D CB 1.226 42.191 40.800 0.276 0.000 1.198 19 D HN 0.477 nan 8.370 nan 0.000 0.446 20 S N 0.261 116.015 115.700 0.089 0.000 2.552 20 S HA 0.335 4.805 4.470 0.001 0.000 0.289 20 S C 1.299 175.926 174.600 0.044 0.000 1.304 20 S CA 0.630 58.857 58.200 0.045 0.000 1.063 20 S CB 0.117 63.350 63.200 0.055 0.000 0.848 20 S HN 0.700 nan 8.310 nan 0.000 0.499 21 G N 2.051 110.865 108.800 0.022 0.000 2.157 21 G HA2 -0.277 3.684 3.960 0.001 0.000 0.248 21 G HA3 -0.277 3.684 3.960 0.001 0.000 0.248 21 G C 0.699 175.618 174.900 0.032 0.000 0.979 21 G CA 0.575 45.690 45.100 0.025 0.000 0.650 21 G HN 1.681 nan 8.290 nan 0.000 0.529 22 V N -2.444 117.488 119.914 0.029 0.000 3.129 22 V HA 0.549 4.670 4.120 0.001 0.000 0.259 22 V C 1.892 178.001 176.094 0.025 0.000 1.116 22 V CA 1.757 64.078 62.300 0.035 0.000 1.127 22 V CB -0.021 31.825 31.823 0.039 0.000 0.742 22 V HN 2.240 nan 8.190 nan 0.000 0.474 23 G N 0.129 108.942 108.800 0.021 0.000 2.148 23 G HA2 -0.186 3.775 3.960 0.001 0.000 0.157 23 G HA3 -0.186 3.775 3.960 0.001 0.000 0.157 23 G C 0.534 175.456 174.900 0.037 0.000 1.012 23 G CA 0.231 45.354 45.100 0.038 0.000 0.677 23 G HN 0.463 nan 8.290 nan 0.000 0.506 24 K N 0.950 121.358 120.400 0.013 0.000 2.032 24 K HA -0.100 4.221 4.320 0.001 0.000 0.209 24 K C 2.888 179.516 176.600 0.047 0.000 1.048 24 K CA 1.956 58.260 56.287 0.028 0.000 0.927 24 K CB -0.264 32.233 32.500 -0.006 0.000 0.712 24 K HN 0.603 nan 8.250 nan 0.000 0.441 25 S N 1.203 116.910 115.700 0.011 0.000 2.399 25 S HA -0.112 4.359 4.470 0.001 0.000 0.231 25 S C 1.737 176.331 174.600 -0.011 0.000 1.022 25 S CA 1.089 59.285 58.200 -0.007 0.000 0.983 25 S CB -0.253 62.922 63.200 -0.042 0.000 0.803 25 S HN 0.219 nan 8.310 nan 0.000 0.480 26 N N 1.342 120.036 118.700 -0.011 0.000 2.354 26 N HA 0.168 4.909 4.740 0.001 0.000 0.179 26 N C 1.721 177.325 175.510 0.157 0.000 1.021 26 N CA 0.839 53.905 53.050 0.026 0.000 0.887 26 N CB -0.326 38.131 38.487 -0.050 0.000 0.974 26 N HN 0.417 nan 8.380 nan 0.000 0.437 27 L N 0.955 122.279 121.223 0.169 0.000 2.046 27 L HA -0.129 4.212 4.340 0.001 0.000 0.208 27 L C 2.454 179.474 176.870 0.250 0.000 1.077 27 L CA 0.776 55.768 54.840 0.253 0.000 0.747 27 L CB -0.375 41.837 42.059 0.255 0.000 0.896 27 L HN 0.150 nan 8.230 nan 0.000 0.432 28 L N -0.456 120.866 121.223 0.165 0.000 2.017 28 L HA -0.238 4.103 4.340 0.001 0.000 0.208 28 L C 2.830 179.709 176.870 0.015 0.000 1.073 28 L CA 1.954 56.840 54.840 0.077 0.000 0.745 28 L CB -0.182 41.904 42.059 0.044 0.000 0.894 28 L HN 0.401 nan 8.230 nan 0.000 0.432 29 S N -0.794 114.915 115.700 0.016 0.000 2.406 29 S HA -0.207 4.263 4.470 0.001 0.000 0.228 29 S C 2.072 176.684 174.600 0.020 0.000 1.020 29 S CA 0.828 59.019 58.200 -0.015 0.000 0.965 29 S CB -0.405 62.777 63.200 -0.030 0.000 0.798 29 S HN 0.417 nan 8.310 nan 0.000 0.488 30 R N 1.026 121.585 120.500 0.098 0.000 2.066 30 R HA 0.086 4.427 4.340 0.001 0.000 0.232 30 R C 1.889 178.244 176.300 0.092 0.000 1.131 30 R CA 1.523 57.697 56.100 0.122 0.000 0.955 30 R CB -1.328 29.087 30.300 0.191 0.000 0.851 30 R HN 0.462 nan 8.270 nan 0.000 0.432 31 F N 0.887 120.781 119.950 -0.094 0.000 2.146 31 F HA -0.112 4.416 4.527 0.001 0.000 0.298 31 F C 2.089 177.765 175.800 -0.208 0.000 1.096 31 F CA 2.190 60.057 58.000 -0.223 0.000 1.275 31 F CB -0.766 37.822 39.000 -0.688 0.000 1.008 31 F HN 0.254 nan 8.300 nan 0.000 0.480 32 T N -2.354 112.014 114.554 -0.311 0.000 2.937 32 T HA 0.033 4.384 4.350 0.001 0.000 0.260 32 T C 1.871 176.403 174.700 -0.281 0.000 1.051 32 T CA 0.925 62.795 62.100 -0.384 0.000 1.141 32 T CB -0.181 68.541 68.868 -0.244 0.000 0.879 32 T HN 0.288 nan 8.240 nan 0.000 0.459 33 R N 0.018 120.410 120.500 -0.179 0.000 2.566 33 R HA 0.206 4.547 4.340 0.001 0.000 0.388 33 R C -0.489 175.762 176.300 -0.081 0.000 0.989 33 R CA 0.211 56.233 56.100 -0.130 0.000 1.164 33 R CB 0.506 30.739 30.300 -0.111 0.000 1.459 33 R HN 0.223 nan 8.270 nan 0.000 0.553 34 D N 1.882 122.244 120.400 -0.063 0.000 2.723 34 D HA -0.182 4.459 4.640 0.001 0.000 0.236 34 D C -1.006 175.303 176.300 0.016 0.000 1.138 34 D CA 1.250 55.241 54.000 -0.016 0.000 0.676 34 D CB -0.574 40.208 40.800 -0.030 0.000 1.069 34 D HN 0.429 nan 8.370 nan 0.000 0.430 35 E N -0.482 119.738 120.200 0.034 0.000 2.299 35 E HA 0.676 5.027 4.350 0.001 0.000 0.265 35 E C -0.676 176.015 176.600 0.152 0.000 0.911 35 E CA -0.980 55.458 56.400 0.064 0.000 0.789 35 E CB 1.864 31.569 29.700 0.009 0.000 1.246 35 E HN 0.118 nan 8.360 nan 0.000 0.427 36 F N 1.607 121.549 119.950 -0.014 0.000 2.601 36 F HA 0.439 4.967 4.527 0.002 0.000 0.309 36 F C -1.501 174.295 175.800 -0.008 0.000 1.089 36 F CA -0.730 57.267 58.000 -0.005 0.000 0.940 36 F CB 1.806 40.807 39.000 0.002 0.000 1.273 36 F HN 0.294 nan 8.300 nan 0.000 0.450 37 N N 5.044 123.306 118.700 -0.730 0.000 2.399 37 N HA 0.352 5.093 4.740 0.001 0.000 0.284 37 N C 0.002 175.162 175.510 -0.583 0.000 1.025 37 N CA -0.459 52.319 53.050 -0.452 0.000 0.885 37 N CB 1.590 39.901 38.487 -0.292 0.000 1.339 37 N HN 0.801 nan 8.380 nan 0.000 0.487 38 L N 0.888 121.996 121.223 -0.192 0.000 2.291 38 L HA 0.069 4.410 4.340 0.001 0.000 0.214 38 L C 0.611 177.444 176.870 -0.062 0.000 1.120 38 L CA 0.814 55.634 54.840 -0.032 0.000 0.799 38 L CB -0.061 42.056 42.059 0.097 0.000 0.925 38 L HN 0.428 nan 8.230 nan 0.000 0.446 39 E N 0.304 120.452 120.200 -0.087 0.000 2.343 39 E HA 0.129 4.480 4.350 0.001 0.000 0.269 39 E C -0.227 176.324 176.600 -0.081 0.000 1.047 39 E CA -0.001 56.363 56.400 -0.061 0.000 0.874 39 E CB 1.511 31.182 29.700 -0.048 0.000 1.033 39 E HN -0.096 nan 8.360 nan 0.000 0.409 40 S N 0.873 116.545 115.700 -0.048 0.000 2.617 40 S HA 0.393 4.864 4.470 0.001 0.000 0.269 40 S C 0.091 174.666 174.600 -0.041 0.000 1.292 40 S CA 0.494 58.667 58.200 -0.044 0.000 1.010 40 S CB 0.247 63.436 63.200 -0.017 0.000 0.944 40 S HN 0.602 nan 8.310 nan 0.000 0.536 41 K N 0.434 120.811 120.400 -0.039 0.000 3.181 41 K HA -0.141 4.180 4.320 0.001 0.000 0.269 41 K C 0.705 177.284 176.600 -0.036 0.000 1.097 41 K CA 1.461 57.731 56.287 -0.029 0.000 0.783 41 K CB -3.238 nan 32.500 nan 0.000 1.267 41 K HN 1.202 nan 8.250 nan 0.000 0.484 42 S N -1.565 114.103 115.700 -0.054 0.000 2.470 42 S HA 0.087 4.557 4.470 0.001 0.000 0.225 42 S C 1.162 175.735 174.600 -0.044 0.000 1.006 42 S CA 0.745 58.911 58.200 -0.057 0.000 0.934 42 S CB -0.024 63.126 63.200 -0.083 0.000 0.778 42 S HN 0.929 nan 8.310 nan 0.000 0.517 43 T N 3.551 118.084 114.554 -0.036 0.000 2.853 43 T HA 0.358 4.709 4.350 0.001 0.000 0.298 43 T C -0.315 174.379 174.700 -0.009 0.000 0.978 43 T CA 0.015 62.103 62.100 -0.021 0.000 1.152 43 T CB 0.152 69.015 68.868 -0.008 0.000 0.914 43 T HN 0.158 nan 8.240 nan 0.000 0.539 44 I N 3.835 124.404 120.570 -0.003 0.000 2.306 44 I HA 0.434 4.605 4.170 0.001 0.000 0.288 44 I C 1.325 177.457 176.117 0.026 0.000 1.036 44 I CA 0.366 61.671 61.300 0.008 0.000 1.221 44 I CB 0.382 38.385 38.000 0.006 0.000 1.385 44 I HN 0.897 nan 8.210 nan 0.000 0.472 45 G N 4.558 113.374 108.800 0.025 0.000 4.610 45 G HA2 -0.245 3.716 3.960 0.001 0.000 0.323 45 G HA3 -0.245 3.716 3.960 0.001 0.000 0.323 45 G C 0.087 175.015 174.900 0.048 0.000 1.377 45 G CA 0.448 45.569 45.100 0.035 0.000 1.023 45 G HN 0.759 nan 8.290 nan 0.000 0.755 46 V N 2.216 122.188 119.914 0.096 0.000 3.049 46 V HA 0.758 4.879 4.120 0.001 0.000 0.309 46 V C -0.860 175.354 176.094 0.199 0.000 1.148 46 V CA 0.506 62.911 62.300 0.174 0.000 0.990 46 V CB 1.872 33.851 31.823 0.261 0.000 1.039 46 V HN 1.423 nan 8.190 nan 0.000 0.430 47 E N 4.690 125.018 120.200 0.213 0.000 2.433 47 E HA 0.725 5.076 4.350 0.001 0.000 0.278 47 E C -1.653 174.939 176.600 -0.013 0.000 0.976 47 E CA -0.833 55.617 56.400 0.083 0.000 0.793 47 E CB 2.531 32.208 29.700 -0.037 0.000 1.311 47 E HN 0.787 nan 8.360 nan 0.000 0.460 48 F N -0.640 119.027 119.950 -0.473 0.000 2.626 48 F HA 0.938 5.466 4.527 0.002 0.000 0.311 48 F C -1.556 173.975 175.800 -0.449 0.000 1.088 48 F CA -0.824 56.706 58.000 -0.784 0.000 0.949 48 F CB 1.762 39.714 39.000 -1.746 0.000 1.322 48 F HN 0.788 nan 8.300 nan 0.000 0.461 49 A N 0.912 123.446 122.820 -0.476 0.000 2.594 49 A HA 0.854 5.175 4.320 0.001 0.000 0.291 49 A C -0.978 176.500 177.584 -0.177 0.000 1.105 49 A CA -0.313 51.475 52.037 -0.415 0.000 0.694 49 A CB 1.441 20.255 19.000 -0.310 0.000 1.291 49 A HN 1.351 nan 8.150 nan 0.000 0.410 50 T N -0.909 113.552 114.554 -0.156 0.000 2.907 50 T HA 0.806 5.157 4.350 0.001 0.000 0.292 50 T C -0.777 173.838 174.700 -0.143 0.000 1.043 50 T CA -0.750 61.295 62.100 -0.092 0.000 1.003 50 T CB 1.857 70.699 68.868 -0.044 0.000 1.084 50 T HN 0.797 nan 8.240 nan 0.000 0.483 51 K N 1.080 121.398 120.400 -0.138 0.000 2.550 51 K HA 0.499 4.820 4.320 0.001 0.000 0.252 51 K C -1.240 175.278 176.600 -0.136 0.000 0.943 51 K CA -0.539 55.631 56.287 -0.196 0.000 0.806 51 K CB 2.219 34.480 32.500 -0.398 0.000 1.289 51 K HN 0.712 nan 8.250 nan 0.000 0.435 52 S N 4.077 119.707 115.700 -0.117 0.000 2.499 52 S HA 0.524 4.995 4.470 0.001 0.000 0.279 52 S C -0.386 174.176 174.600 -0.062 0.000 1.219 52 S CA -0.671 57.482 58.200 -0.080 0.000 1.062 52 S CB 0.496 63.673 63.200 -0.037 0.000 0.978 52 S HN 0.355 nan 8.310 nan 0.000 0.489 53 I N 2.761 123.302 120.570 -0.048 0.000 2.545 53 I HA 0.298 4.469 4.170 0.001 0.000 0.292 53 I C -0.146 175.960 176.117 -0.019 0.000 1.040 53 I CA -0.627 60.657 61.300 -0.027 0.000 1.068 53 I CB 1.991 39.963 38.000 -0.048 0.000 1.251 53 I HN 0.589 nan 8.210 nan 0.000 0.424 54 Q N 5.242 125.046 119.800 0.006 0.000 2.349 54 Q HA 0.509 4.850 4.340 0.001 0.000 0.254 54 Q C -0.466 175.529 176.000 -0.009 0.000 0.980 54 Q CA -0.160 55.646 55.803 0.004 0.000 0.924 54 Q CB 1.768 30.518 28.738 0.019 0.000 1.209 54 Q HN 0.459 nan 8.270 nan 0.000 0.445 55 L N 1.305 122.492 121.223 -0.059 0.000 2.635 55 L HA 0.463 4.804 4.340 0.001 0.000 0.250 55 L C 0.335 177.143 176.870 -0.103 0.000 1.117 55 L CA -1.035 53.736 54.840 -0.116 0.000 0.834 55 L CB 0.589 42.480 42.059 -0.279 0.000 1.544 55 L HN 0.418 nan 8.230 nan 0.000 0.511 56 K N 0.361 120.683 120.400 -0.129 0.000 2.120 56 K HA 0.088 4.409 4.320 0.001 0.000 0.245 56 K C 0.078 176.655 176.600 -0.039 0.000 1.024 56 K CA 0.098 56.354 56.287 -0.052 0.000 0.906 56 K CB 0.152 32.649 32.500 -0.006 0.000 1.051 56 K HN 0.535 nan 8.250 nan 0.000 0.491 57 N N 1.541 120.255 118.700 0.023 0.000 2.747 57 N HA -0.254 4.486 4.740 0.001 0.000 0.249 57 N C -1.150 174.390 175.510 0.050 0.000 1.107 57 N CA 1.227 54.312 53.050 0.058 0.000 0.707 57 N CB -1.854 36.701 38.487 0.113 0.000 1.054 57 N HN 0.793 nan 8.380 nan 0.000 0.555 58 N N -2.382 116.334 118.700 0.027 0.000 2.741 58 N HA -0.218 4.523 4.740 0.001 0.000 0.250 58 N C -0.968 174.565 175.510 0.039 0.000 1.115 58 N CA 1.191 54.258 53.050 0.028 0.000 0.724 58 N CB -0.232 38.272 38.487 0.029 0.000 1.090 58 N HN 0.368 nan 8.380 nan 0.000 0.558 59 K N 0.767 121.181 120.400 0.023 0.000 2.130 59 K HA 0.504 4.825 4.320 0.001 0.000 0.268 59 K C 0.221 176.826 176.600 0.009 0.000 0.983 59 K CA -0.355 55.954 56.287 0.038 0.000 0.893 59 K CB 1.487 34.024 32.500 0.063 0.000 1.066 59 K HN 0.175 nan 8.250 nan 0.000 0.450 60 I N 3.639 124.232 120.570 0.039 0.000 2.389 60 I HA 0.261 4.432 4.170 0.001 0.000 0.288 60 I C -0.450 175.655 176.117 -0.020 0.000 0.999 60 I CA -1.090 60.224 61.300 0.023 0.000 1.129 60 I CB 1.215 39.267 38.000 0.087 0.000 1.288 60 I HN 0.266 nan 8.210 nan 0.000 0.444 61 I N 6.384 126.904 120.570 -0.085 0.000 2.412 61 I HA 0.278 4.449 4.170 0.001 0.000 0.296 61 I C 0.112 176.106 176.117 -0.204 0.000 0.987 61 I CA -0.493 60.678 61.300 -0.215 0.000 1.180 61 I CB 1.518 39.346 38.000 -0.286 0.000 1.340 61 I HN 0.414 nan 8.210 nan 0.000 0.455 62 K N 5.314 125.504 120.400 -0.351 0.000 2.281 62 K HA 0.749 5.070 4.320 0.001 0.000 0.272 62 K C -0.763 175.701 176.600 -0.228 0.000 1.048 62 K CA -0.545 55.518 56.287 -0.373 0.000 0.898 62 K CB 0.865 32.886 32.500 -0.798 0.000 1.128 62 K HN 0.746 nan 8.250 nan 0.000 0.460 63 A N 4.267 127.044 122.820 -0.071 0.000 2.362 63 A HA 0.166 4.487 4.320 0.001 0.000 0.276 63 A C -0.652 176.961 177.584 0.048 0.000 1.153 63 A CA -0.341 51.738 52.037 0.070 0.000 0.813 63 A CB 0.569 19.678 19.000 0.180 0.000 1.081 63 A HN 0.804 nan 8.150 nan 0.000 0.507 64 Q N 3.036 122.900 119.800 0.106 0.000 2.363 64 Q HA 0.571 4.912 4.340 0.001 0.000 0.265 64 Q C -1.603 174.498 176.000 0.169 0.000 1.032 64 Q CA -0.247 55.621 55.803 0.108 0.000 0.746 64 Q CB 0.748 29.572 28.738 0.143 0.000 1.237 64 Q HN 0.745 nan 8.270 nan 0.000 0.475 65 I N 3.252 123.856 120.570 0.056 0.000 2.493 65 I HA 0.488 4.659 4.170 0.001 0.000 0.298 65 I C -1.031 175.074 176.117 -0.021 0.000 0.998 65 I CA -0.658 60.719 61.300 0.127 0.000 1.137 65 I CB 1.219 39.299 38.000 0.133 0.000 1.310 65 I HN 0.546 nan 8.210 nan 0.000 0.445 66 W N 3.683 125.054 121.300 0.117 0.000 2.819 66 W HA 0.498 5.159 4.660 0.002 0.000 0.337 66 W C -0.967 175.659 176.519 0.177 0.000 1.077 66 W CA -0.314 57.121 57.345 0.149 0.000 1.226 66 W CB 1.740 31.226 29.460 0.042 0.000 1.419 66 W HN 0.502 nan 8.180 nan 0.000 0.502 67 D N -0.674 119.968 120.400 0.404 0.000 2.602 67 D HA 0.691 5.331 4.640 0.001 0.000 0.236 67 D C -0.877 175.537 176.300 0.190 0.000 1.209 67 D CA -0.738 53.421 54.000 0.266 0.000 0.831 67 D CB 1.923 42.798 40.800 0.125 0.000 1.478 67 D HN 0.188 nan 8.370 nan 0.000 0.438 68 T N -1.707 112.859 114.554 0.021 0.000 2.908 68 T HA 0.773 5.124 4.350 0.001 0.000 0.290 68 T C 0.077 174.750 174.700 -0.046 0.000 1.034 68 T CA -0.867 61.199 62.100 -0.056 0.000 1.010 68 T CB 1.486 70.209 68.868 -0.241 0.000 1.068 68 T HN 0.776 nan 8.240 nan 0.000 0.481 69 A N 1.231 124.037 122.820 -0.022 0.000 2.272 69 A HA 0.879 5.199 4.320 0.001 0.000 0.275 69 A C 1.205 178.785 177.584 -0.007 0.000 1.096 69 A CA 0.276 52.306 52.037 -0.011 0.000 0.822 69 A CB -0.683 18.318 19.000 0.000 0.000 1.088 69 A HN 2.443 nan 8.150 nan 0.000 0.495 70 G N -0.788 108.020 108.800 0.014 0.000 2.632 70 G HA2 -0.059 3.902 3.960 0.001 0.000 0.224 70 G HA3 -0.059 3.902 3.960 0.001 0.000 0.224 70 G C 0.038 174.986 174.900 0.079 0.000 1.341 70 G CA 0.616 45.740 45.100 0.039 0.000 0.880 70 G HN 1.487 nan 8.290 nan 0.000 0.566 71 Q N -0.758 119.120 119.800 0.131 0.000 1.906 71 Q HA 0.229 4.569 4.340 0.001 0.000 0.199 71 Q C 0.078 176.239 176.000 0.267 0.000 0.816 71 Q CA 0.483 56.451 55.803 0.275 0.000 0.951 71 Q CB 0.215 29.096 28.738 0.238 0.000 1.246 71 Q HN 0.725 nan 8.270 nan 0.000 0.407 72 E N 1.009 121.306 120.200 0.161 0.000 2.174 72 E HA 0.311 4.662 4.350 0.001 0.000 0.282 72 E C -0.703 175.943 176.600 0.075 0.000 0.992 72 E CA -0.446 56.003 56.400 0.081 0.000 0.803 72 E CB 0.897 30.632 29.700 0.058 0.000 1.090 72 E HN 0.166 nan 8.360 nan 0.000 0.396 73 R N 2.624 123.110 120.500 -0.024 0.000 2.528 73 R HA 0.178 4.519 4.340 0.001 0.000 0.271 73 R C -0.685 175.622 176.300 0.010 0.000 1.056 73 R CA -0.399 55.626 56.100 -0.124 0.000 1.117 73 R CB 0.440 30.513 30.300 -0.378 0.000 1.085 73 R HN 0.659 nan 8.270 nan 0.000 0.530 74 Y N -1.107 119.236 120.300 0.072 0.000 3.234 74 Y HA -0.308 4.243 4.550 0.001 0.000 0.207 74 Y C 0.119 176.044 175.900 0.040 0.000 1.316 74 Y CA 0.468 58.599 58.100 0.050 0.000 1.309 74 Y CB -2.075 36.391 38.460 0.011 0.000 1.408 74 Y HN 0.597 nan 8.280 nan 0.000 0.544 75 R N -0.478 120.097 120.500 0.127 0.000 2.603 75 R HA 0.869 5.210 4.340 0.001 0.000 0.231 75 R C 1.449 177.797 176.300 0.080 0.000 1.263 75 R CA -0.351 55.802 56.100 0.087 0.000 1.102 75 R CB 0.441 30.771 30.300 0.051 0.000 1.527 75 R HN 0.031 nan 8.270 nan 0.000 0.554 76 A N 0.729 123.582 122.820 0.056 0.000 1.930 76 A HA -0.098 4.223 4.320 0.001 0.000 0.217 76 A C 2.112 179.727 177.584 0.051 0.000 1.175 76 A CA 1.582 53.649 52.037 0.051 0.000 0.627 76 A CB -0.972 18.051 19.000 0.038 0.000 0.815 76 A HN 0.756 nan 8.150 nan 0.000 0.443 77 I N -3.539 117.054 120.570 0.039 0.000 3.291 77 I HA -0.025 4.146 4.170 0.001 0.000 0.279 77 I C 1.775 177.937 176.117 0.075 0.000 1.294 77 I CA 1.318 62.641 61.300 0.037 0.000 1.428 77 I CB -0.778 37.223 38.000 0.001 0.000 1.070 77 I HN 0.020 nan 8.210 nan 0.000 0.478 78 T N 0.699 115.313 114.554 0.099 0.000 2.652 78 T HA -0.244 4.107 4.350 0.001 0.000 0.267 78 T C 2.061 176.921 174.700 0.266 0.000 1.039 78 T CA 2.263 64.476 62.100 0.188 0.000 1.153 78 T CB -0.357 68.615 68.868 0.174 0.000 0.863 78 T HN 0.560 nan 8.240 nan 0.000 0.428 79 S N 0.916 116.721 115.700 0.175 0.000 2.353 79 S HA -0.119 4.351 4.470 0.001 0.000 0.222 79 S C 2.361 177.028 174.600 0.113 0.000 1.035 79 S CA 1.508 59.794 58.200 0.144 0.000 1.025 79 S CB -0.589 62.663 63.200 0.088 0.000 0.902 79 S HN 0.528 nan 8.310 nan 0.000 0.440 80 A N -0.430 122.430 122.820 0.067 0.000 2.015 80 A HA 0.011 4.332 4.320 0.001 0.000 0.219 80 A C 1.988 179.531 177.584 -0.069 0.000 1.163 80 A CA 1.440 53.475 52.037 -0.004 0.000 0.646 80 A CB -0.974 18.017 19.000 -0.015 0.000 0.806 80 A HN 0.759 nan 8.150 nan 0.000 0.448 81 Y N -0.954 119.242 120.300 -0.173 0.000 2.200 81 Y HA -0.211 4.340 4.550 0.001 0.000 0.290 81 Y C 1.965 177.634 175.900 -0.386 0.000 1.137 81 Y CA 1.838 59.727 58.100 -0.352 0.000 1.163 81 Y CB -0.383 37.878 38.460 -0.332 0.000 0.988 81 Y HN 0.376 nan 8.280 nan 0.000 0.518 82 Y N 0.203 120.423 120.300 -0.132 0.000 2.457 82 Y HA 0.041 4.592 4.550 0.001 0.000 0.292 82 Y C 1.335 177.127 175.900 -0.181 0.000 1.125 82 Y CA 0.731 58.726 58.100 -0.175 0.000 1.254 82 Y CB -0.331 38.108 38.460 -0.035 0.000 1.012 82 Y HN -0.149 nan 8.280 nan 0.000 0.555 83 R N 0.459 120.946 120.500 -0.021 0.000 2.502 83 R HA 0.139 4.480 4.340 0.001 0.000 0.292 83 R C 1.186 177.427 176.300 -0.100 0.000 0.998 83 R CA 1.125 57.199 56.100 -0.044 0.000 1.056 83 R CB -0.267 30.006 30.300 -0.045 0.000 0.939 83 R HN 0.574 nan 8.270 nan 0.000 0.411 84 G N 2.228 110.994 108.800 -0.057 0.000 2.205 84 G HA2 -0.352 3.609 3.960 0.001 0.000 0.261 84 G HA3 -0.352 3.609 3.960 0.001 0.000 0.261 84 G C 0.156 175.022 174.900 -0.058 0.000 0.980 84 G CA 0.148 45.217 45.100 -0.052 0.000 0.632 84 G HN 0.938 nan 8.290 nan 0.000 0.533 85 A N 0.177 122.945 122.820 -0.085 0.000 2.524 85 A HA 0.599 4.920 4.320 0.001 0.000 0.250 85 A C 1.613 179.169 177.584 -0.047 0.000 1.078 85 A CA 0.890 52.882 52.037 -0.074 0.000 0.761 85 A CB 0.629 19.574 19.000 -0.092 0.000 1.012 85 A HN 1.643 nan 8.150 nan 0.000 0.500 86 V N 0.939 120.816 119.914 -0.062 0.000 3.661 86 V HA 0.561 4.682 4.120 0.001 0.000 0.271 86 V C 0.774 176.792 176.094 -0.127 0.000 1.315 86 V CA 0.669 62.894 62.300 -0.126 0.000 1.072 86 V CB -0.610 31.069 31.823 -0.240 0.000 0.830 86 V HN 1.178 nan 8.190 nan 0.000 0.443 87 G N -0.788 107.973 108.800 -0.066 0.000 2.690 87 G HA2 0.826 4.787 3.960 0.001 0.000 0.291 87 G HA3 0.826 4.787 3.960 0.001 0.000 0.291 87 G C -1.409 173.492 174.900 0.001 0.000 1.403 87 G CA -0.296 44.780 45.100 -0.041 0.000 0.864 87 G HN 0.939 nan 8.290 nan 0.000 0.480 88 A N -0.137 122.688 122.820 0.007 0.000 2.549 88 A HA 0.745 5.066 4.320 0.001 0.000 0.297 88 A C -1.728 175.855 177.584 -0.001 0.000 1.061 88 A CA -0.531 51.524 52.037 0.029 0.000 0.690 88 A CB 1.747 20.797 19.000 0.085 0.000 1.287 88 A HN 0.694 nan 8.150 nan 0.000 0.402 89 L N 1.662 122.878 121.223 -0.012 0.000 2.265 89 L HA 0.446 4.787 4.340 0.001 0.000 0.289 89 L C -0.290 176.583 176.870 0.005 0.000 1.033 89 L CA 0.099 54.912 54.840 -0.045 0.000 0.814 89 L CB 1.262 43.244 42.059 -0.129 0.000 1.203 89 L HN 0.657 nan 8.230 nan 0.000 0.423 90 L N 4.928 126.181 121.223 0.050 0.000 2.302 90 L HA 0.404 4.745 4.340 0.001 0.000 0.285 90 L C -0.715 176.222 176.870 0.111 0.000 1.090 90 L CA -0.463 54.430 54.840 0.088 0.000 0.866 90 L CB 0.739 42.898 42.059 0.166 0.000 1.244 90 L HN 0.316 nan 8.230 nan 0.000 0.435 91 V N 4.404 124.336 119.914 0.029 0.000 2.427 91 V HA 0.376 4.496 4.120 0.001 0.000 0.286 91 V C -0.342 175.829 176.094 0.128 0.000 1.034 91 V CA -0.592 61.728 62.300 0.034 0.000 0.893 91 V CB 1.085 32.885 31.823 -0.039 0.000 0.982 91 V HN 0.562 nan 8.190 nan 0.000 0.452 92 Y N 1.130 121.486 120.300 0.093 0.000 2.662 92 Y HA 0.828 5.379 4.550 0.001 0.000 0.335 92 Y C -0.705 175.258 175.900 0.106 0.000 1.066 92 Y CA -1.590 56.583 58.100 0.121 0.000 1.116 92 Y CB 1.456 40.044 38.460 0.214 0.000 1.308 92 Y HN 0.486 nan 8.280 nan 0.000 0.502 93 D N 1.491 122.023 120.400 0.220 0.000 2.349 93 D HA 0.177 4.818 4.640 0.001 0.000 0.232 93 D C 0.699 177.121 176.300 0.205 0.000 1.071 93 D CA -0.670 53.390 54.000 0.099 0.000 0.832 93 D CB 1.278 42.142 40.800 0.107 0.000 1.086 93 D HN 0.778 nan 8.370 nan 0.000 0.504 94 I N 1.536 122.153 120.570 0.080 0.000 2.916 94 I HA -0.079 4.092 4.170 0.001 0.000 0.267 94 I C 1.405 177.580 176.117 0.097 0.000 1.263 94 I CA 1.320 62.714 61.300 0.156 0.000 1.471 94 I CB -0.359 37.684 38.000 0.073 0.000 1.089 94 I HN 0.330 nan 8.210 nan 0.000 0.468 95 T N -1.983 112.610 114.554 0.065 0.000 3.107 95 T HA 0.160 4.510 4.350 0.001 0.000 0.249 95 T C 0.621 175.349 174.700 0.047 0.000 1.096 95 T CA -0.209 61.908 62.100 0.028 0.000 1.012 95 T CB -0.143 68.719 68.868 -0.010 0.000 0.977 95 T HN 0.381 nan 8.240 nan 0.000 0.527 96 K N 1.238 121.694 120.400 0.093 0.000 2.559 96 K HA 0.394 4.715 4.320 0.001 0.000 0.249 96 K C 1.051 177.724 176.600 0.122 0.000 0.958 96 K CA -0.678 55.667 56.287 0.095 0.000 0.901 96 K CB 1.286 33.847 32.500 0.101 0.000 1.124 96 K HN 0.008 nan 8.250 nan 0.000 0.437 97 K N 2.785 123.237 120.400 0.087 0.000 2.020 97 K HA -0.237 4.083 4.320 0.001 0.000 0.212 97 K C 1.347 178.013 176.600 0.110 0.000 1.050 97 K CA 2.376 58.718 56.287 0.091 0.000 0.929 97 K CB -0.014 32.520 32.500 0.056 0.000 0.714 97 K HN 0.732 nan 8.250 nan 0.000 0.443 98 N N 0.706 119.456 118.700 0.084 0.000 2.223 98 N HA -0.180 4.561 4.740 0.001 0.000 0.185 98 N C 1.626 177.194 175.510 0.098 0.000 1.016 98 N CA 2.036 55.127 53.050 0.068 0.000 0.863 98 N CB -0.804 37.713 38.487 0.049 0.000 0.983 98 N HN 0.318 nan 8.380 nan 0.000 0.429 99 S N -0.516 115.276 115.700 0.152 0.000 2.400 99 S HA -0.150 4.320 4.470 0.001 0.000 0.232 99 S C 1.817 176.550 174.600 0.222 0.000 1.025 99 S CA 0.615 58.946 58.200 0.218 0.000 0.993 99 S CB -0.909 62.439 63.200 0.246 0.000 0.808 99 S HN 0.354 nan 8.310 nan 0.000 0.478 100 F N 2.461 122.396 119.950 -0.025 0.000 2.149 100 F HA 0.183 4.711 4.527 0.002 0.000 0.294 100 F C 2.294 177.946 175.800 -0.246 0.000 1.095 100 F CA 1.379 59.205 58.000 -0.290 0.000 1.276 100 F CB -0.519 38.194 39.000 -0.478 0.000 1.023 100 F HN 0.190 nan 8.300 nan 0.000 0.480 101 E N 0.065 120.147 120.200 -0.197 0.000 2.130 101 E HA -0.257 4.094 4.350 0.001 0.000 0.196 101 E C 1.519 177.956 176.600 -0.271 0.000 0.998 101 E CA 1.343 57.577 56.400 -0.276 0.000 0.806 101 E CB -0.338 29.300 29.700 -0.103 0.000 0.738 101 E HN 0.418 nan 8.360 nan 0.000 0.459 102 N N 0.571 119.188 118.700 -0.137 0.000 2.515 102 N HA -0.056 4.684 4.740 0.001 0.000 0.185 102 N C 1.536 177.024 175.510 -0.037 0.000 1.109 102 N CA 0.357 53.347 53.050 -0.100 0.000 0.903 102 N CB 0.039 38.534 38.487 0.014 0.000 0.969 102 N HN 0.168 nan 8.380 nan 0.000 0.450 103 I N 2.079 122.595 120.570 -0.089 0.000 2.151 103 I HA -0.297 3.874 4.170 0.001 0.000 0.243 103 I C 2.360 178.464 176.117 -0.022 0.000 1.080 103 I CA 1.356 62.647 61.300 -0.015 0.000 1.339 103 I CB -1.065 36.741 38.000 -0.323 0.000 1.039 103 I HN 0.396 nan 8.210 nan 0.000 0.409 104 E N 1.398 121.476 120.200 -0.204 0.000 2.118 104 E HA -0.263 4.088 4.350 0.001 0.000 0.195 104 E C 1.988 178.571 176.600 -0.030 0.000 0.992 104 E CA 1.361 57.728 56.400 -0.056 0.000 0.804 104 E CB -0.368 29.273 29.700 -0.100 0.000 0.741 104 E HN 0.488 nan 8.360 nan 0.000 0.458 105 K N 0.311 120.637 120.400 -0.122 0.000 2.057 105 K HA -0.101 4.219 4.320 0.001 0.000 0.206 105 K C 1.862 178.357 176.600 -0.174 0.000 1.050 105 K CA 1.746 57.918 56.287 -0.192 0.000 0.935 105 K CB -0.272 32.020 32.500 -0.347 0.000 0.715 105 K HN 0.265 nan 8.250 nan 0.000 0.439 106 W N 1.124 122.420 121.300 -0.007 0.000 2.358 106 W HA -0.165 4.496 4.660 0.001 0.000 0.303 106 W C 2.025 178.561 176.519 0.028 0.000 1.208 106 W CA -0.116 57.238 57.345 0.016 0.000 1.274 106 W CB -0.417 29.069 29.460 0.043 0.000 1.138 106 W HN 0.061 nan 8.180 nan 0.000 0.515 107 L N 1.502 122.876 121.223 0.251 0.000 2.042 107 L HA -0.199 4.141 4.340 0.001 0.000 0.210 107 L C 2.328 179.244 176.870 0.077 0.000 1.076 107 L CA 1.987 56.922 54.840 0.158 0.000 0.749 107 L CB -1.060 41.094 42.059 0.158 0.000 0.893 107 L HN -0.159 nan 8.230 nan 0.000 0.432 108 K N 0.128 120.563 120.400 0.059 0.000 2.057 108 K HA -0.207 4.114 4.320 0.001 0.000 0.206 108 K C 2.133 178.750 176.600 0.029 0.000 1.050 108 K CA 1.807 58.118 56.287 0.040 0.000 0.935 108 K CB -0.384 32.145 32.500 0.047 0.000 0.715 108 K HN 0.537 nan 8.250 nan 0.000 0.439 109 E N 0.181 120.371 120.200 -0.017 0.000 2.070 109 E HA -0.244 4.107 4.350 0.001 0.000 0.197 109 E C 2.051 178.464 176.600 -0.312 0.000 1.004 109 E CA 1.576 57.855 56.400 -0.201 0.000 0.805 109 E CB -0.266 29.271 29.700 -0.273 0.000 0.744 109 E HN 0.378 nan 8.360 nan 0.000 0.451 110 L N 0.707 121.772 121.223 -0.262 0.000 1.989 110 L HA -0.245 4.095 4.340 0.001 0.000 0.211 110 L C 2.624 179.288 176.870 -0.343 0.000 1.071 110 L CA 1.525 56.074 54.840 -0.485 0.000 0.749 110 L CB -0.249 41.783 42.059 -0.044 0.000 0.890 110 L HN 0.090 nan 8.230 nan 0.000 0.431 111 R N 0.268 120.681 120.500 -0.145 0.000 2.117 111 R HA -0.176 4.165 4.340 0.001 0.000 0.243 111 R C 1.814 178.061 176.300 -0.089 0.000 1.143 111 R CA 1.667 57.713 56.100 -0.090 0.000 0.968 111 R CB -1.286 28.992 30.300 -0.037 0.000 0.863 111 R HN 0.517 nan 8.270 nan 0.000 0.444 112 D N -0.101 120.255 120.400 -0.074 0.000 2.310 112 D HA -0.052 4.589 4.640 0.001 0.000 0.212 112 D C 0.968 177.229 176.300 -0.064 0.000 0.965 112 D CA 0.825 54.813 54.000 -0.020 0.000 0.879 112 D CB 0.011 40.884 40.800 0.121 0.000 0.921 112 D HN 0.283 nan 8.370 nan 0.000 0.510 113 N N -0.889 117.691 118.700 -0.200 0.000 2.168 113 N HA 0.167 4.908 4.740 0.001 0.000 0.216 113 N C 0.017 175.431 175.510 -0.160 0.000 1.259 113 N CA -0.033 52.903 53.050 -0.191 0.000 0.902 113 N CB 1.632 39.943 38.487 -0.294 0.000 1.079 113 N HN -0.024 nan 8.380 nan 0.000 0.507 114 A N 0.742 123.443 122.820 -0.198 0.000 2.281 114 A HA 0.386 4.707 4.320 0.001 0.000 0.329 114 A C -0.458 177.098 177.584 -0.045 0.000 1.122 114 A CA -0.363 51.625 52.037 -0.081 0.000 0.850 114 A CB 0.916 19.873 19.000 -0.071 0.000 1.207 114 A HN 0.077 nan 8.150 nan 0.000 0.495 115 D N 0.010 120.397 120.400 -0.022 0.000 2.423 115 D HA 0.157 4.798 4.640 0.001 0.000 0.238 115 D C 1.583 177.863 176.300 -0.034 0.000 1.142 115 D CA 1.064 55.047 54.000 -0.027 0.000 0.884 115 D CB 0.802 41.585 40.800 -0.028 0.000 1.199 115 D HN 0.482 nan 8.370 nan 0.000 0.438 116 S N 2.127 117.807 115.700 -0.034 0.000 2.442 116 S HA -0.180 4.291 4.470 0.001 0.000 0.236 116 S C 0.953 175.531 174.600 -0.038 0.000 1.007 116 S CA 0.929 59.109 58.200 -0.034 0.000 0.965 116 S CB -0.325 62.857 63.200 -0.030 0.000 0.773 116 S HN 0.611 nan 8.310 nan 0.000 0.504 117 N N 0.619 119.292 118.700 -0.044 0.000 2.235 117 N HA 0.390 5.131 4.740 0.001 0.000 0.209 117 N C -0.089 175.382 175.510 -0.065 0.000 1.122 117 N CA -0.217 52.801 53.050 -0.054 0.000 0.845 117 N CB 0.243 38.693 38.487 -0.062 0.000 1.004 117 N HN 0.437 nan 8.380 nan 0.000 0.499 118 I N 1.706 122.244 120.570 -0.053 0.000 2.775 118 I HA -0.080 4.090 4.170 0.001 0.000 0.290 118 I C -0.317 175.771 176.117 -0.048 0.000 1.203 118 I CA 0.067 61.337 61.300 -0.051 0.000 1.433 118 I CB 0.580 38.570 38.000 -0.018 0.000 1.354 118 I HN -0.192 nan 8.210 nan 0.000 0.579 119 V N 8.872 128.749 119.914 -0.062 0.000 2.407 119 V HA 0.344 4.465 4.120 0.001 0.000 0.278 119 V C 0.165 176.241 176.094 -0.029 0.000 1.037 119 V CA -0.299 61.970 62.300 -0.052 0.000 0.900 119 V CB 1.130 32.907 31.823 -0.076 0.000 0.983 119 V HN 0.455 nan 8.190 nan 0.000 0.459 120 I N 5.787 126.351 120.570 -0.011 0.000 2.433 120 I HA 0.502 4.673 4.170 0.001 0.000 0.292 120 I C -0.821 175.306 176.117 0.017 0.000 1.001 120 I CA -0.711 60.596 61.300 0.011 0.000 1.119 120 I CB 1.943 39.963 38.000 0.033 0.000 1.289 120 I HN 0.405 nan 8.210 nan 0.000 0.438 121 L N 7.107 128.339 121.223 0.015 0.000 2.349 121 L HA 0.544 4.884 4.340 0.001 0.000 0.278 121 L C -1.136 175.783 176.870 0.083 0.000 0.996 121 L CA -0.597 54.258 54.840 0.025 0.000 0.825 121 L CB 1.585 43.611 42.059 -0.055 0.000 1.243 121 L HN 0.508 nan 8.230 nan 0.000 0.412 122 L N 6.381 127.714 121.223 0.184 0.000 2.319 122 L HA 0.553 4.893 4.340 0.001 0.000 0.280 122 L C -0.933 176.150 176.870 0.356 0.000 1.099 122 L CA 0.319 55.341 54.840 0.304 0.000 0.828 122 L CB 1.067 43.353 42.059 0.378 0.000 1.150 122 L HN 0.455 nan 8.230 nan 0.000 0.442 123 V N 4.925 124.985 119.914 0.245 0.000 2.444 123 V HA 0.541 4.662 4.120 0.001 0.000 0.294 123 V C 0.568 176.587 176.094 -0.125 0.000 1.022 123 V CA -0.475 61.871 62.300 0.077 0.000 0.850 123 V CB 1.367 33.155 31.823 -0.058 0.000 0.992 123 V HN 0.899 nan 8.190 nan 0.000 0.426 124 G N 2.982 111.654 108.800 -0.214 0.000 2.457 124 G HA2 0.356 4.317 3.960 0.001 0.000 0.316 124 G HA3 0.356 4.317 3.960 0.001 0.000 0.316 124 G C -0.275 174.401 174.900 -0.374 0.000 1.030 124 G CA -0.241 44.391 45.100 -0.779 0.000 1.073 124 G HN 0.620 nan 8.290 nan 0.000 0.430 125 N N 1.260 119.761 118.700 -0.331 0.000 2.458 125 N HA 0.301 5.042 4.740 0.001 0.000 0.271 125 N C 0.607 176.065 175.510 -0.086 0.000 1.210 125 N CA -0.491 52.474 53.050 -0.142 0.000 0.978 125 N CB 0.496 38.938 38.487 -0.075 0.000 1.206 125 N HN 0.499 nan 8.380 nan 0.000 0.536 126 K N -0.987 119.394 120.400 -0.031 0.000 3.218 126 K HA -0.158 4.163 4.320 0.001 0.000 0.276 126 K C 0.447 177.037 176.600 -0.017 0.000 1.173 126 K CA 0.739 57.022 56.287 -0.006 0.000 0.812 126 K CB -2.369 30.138 32.500 0.013 0.000 1.275 126 K HN 0.650 nan 8.250 nan 0.000 0.504 127 S N 0.363 116.045 115.700 -0.031 0.000 2.469 127 S HA -0.171 4.300 4.470 0.001 0.000 0.238 127 S C 1.492 176.086 174.600 -0.010 0.000 0.998 127 S CA 1.309 59.495 58.200 -0.024 0.000 0.957 127 S CB -0.165 63.011 63.200 -0.040 0.000 0.764 127 S HN 0.508 nan 8.310 nan 0.000 0.514 128 D N 1.695 122.088 120.400 -0.011 0.000 2.310 128 D HA -0.105 4.535 4.640 0.001 0.000 0.212 128 D C 0.915 177.240 176.300 0.042 0.000 0.965 128 D CA 0.476 54.477 54.000 0.001 0.000 0.879 128 D CB -0.372 40.414 40.800 -0.022 0.000 0.921 128 D HN 0.461 nan 8.370 nan 0.000 0.510 129 L N 1.348 122.594 121.223 0.039 0.000 2.583 129 L HA 0.158 4.499 4.340 0.001 0.000 0.239 129 L C 2.032 178.930 176.870 0.046 0.000 1.347 129 L CA -0.396 54.476 54.840 0.053 0.000 1.246 129 L CB 0.111 42.153 42.059 -0.029 0.000 1.496 129 L HN -0.072 nan 8.230 nan 0.000 0.413 130 K N 1.114 121.595 120.400 0.135 0.000 2.059 130 K HA -0.247 4.074 4.320 0.001 0.000 0.212 130 K C 2.100 178.771 176.600 0.118 0.000 1.050 130 K CA 1.992 58.344 56.287 0.108 0.000 0.927 130 K CB -0.008 32.553 32.500 0.102 0.000 0.714 130 K HN 0.669 nan 8.250 nan 0.000 0.447 131 H N -0.051 119.022 119.070 0.005 0.000 2.545 131 H HA -0.050 4.507 4.556 0.001 0.000 0.282 131 H C 1.515 176.850 175.328 0.012 0.000 1.020 131 H CA 0.857 56.909 56.048 0.008 0.000 1.243 131 H CB -0.235 29.531 29.762 0.006 0.000 1.377 131 H HN 0.287 nan 8.280 nan 0.000 0.581 132 L N 0.314 121.319 121.223 -0.365 0.000 2.693 132 L HA 0.193 4.533 4.340 0.001 0.000 0.235 132 L C 1.228 178.033 176.870 -0.108 0.000 1.127 132 L CA -0.315 54.359 54.840 -0.277 0.000 0.914 132 L CB 0.250 42.086 42.059 -0.371 0.000 1.193 132 L HN -0.001 nan 8.230 nan 0.000 0.502 133 R N 1.582 122.045 120.500 -0.061 0.000 2.504 133 R HA 0.009 4.349 4.340 0.001 0.000 0.291 133 R C 0.843 177.135 176.300 -0.013 0.000 0.974 133 R CA 0.438 56.528 56.100 -0.018 0.000 1.077 133 R CB 0.818 31.118 30.300 0.001 0.000 0.926 133 R HN 0.124 nan 8.270 nan 0.000 0.407 134 V N 2.811 122.721 119.914 -0.007 0.000 3.548 134 V HA 0.310 4.431 4.120 0.001 0.000 0.279 134 V C 0.262 176.330 176.094 -0.045 0.000 1.446 134 V CA -0.207 62.085 62.300 -0.015 0.000 1.023 134 V CB 0.568 32.389 31.823 -0.003 0.000 0.820 134 V HN 0.456 nan 8.190 nan 0.000 0.438 135 I N 3.345 123.880 120.570 -0.058 0.000 2.328 135 I HA 0.510 4.681 4.170 0.001 0.000 0.287 135 I C -0.493 175.554 176.117 -0.116 0.000 1.012 135 I CA -0.404 60.786 61.300 -0.184 0.000 1.195 135 I CB 0.614 38.430 38.000 -0.307 0.000 1.350 135 I HN 0.217 nan 8.210 nan 0.000 0.464 136 N N 4.816 123.444 118.700 -0.120 0.000 2.518 136 N HA 0.007 4.748 4.740 0.001 0.000 0.266 136 N C 1.001 176.493 175.510 -0.029 0.000 1.196 136 N CA -0.150 52.872 53.050 -0.047 0.000 0.947 136 N CB 1.180 39.647 38.487 -0.034 0.000 1.098 136 N HN 0.534 nan 8.380 nan 0.000 0.450 137 D N 0.990 121.426 120.400 0.061 0.000 2.221 137 D HA -0.160 4.481 4.640 0.001 0.000 0.204 137 D C 0.707 177.089 176.300 0.138 0.000 0.982 137 D CA 1.280 55.388 54.000 0.179 0.000 0.857 137 D CB 0.028 40.958 40.800 0.215 0.000 0.934 137 D HN 0.304 nan 8.370 nan 0.000 0.475 138 N N 0.646 119.384 118.700 0.063 0.000 2.120 138 N HA -0.120 4.620 4.740 0.001 0.000 0.188 138 N C 1.157 176.675 175.510 0.013 0.000 1.024 138 N CA 1.323 54.402 53.050 0.048 0.000 0.852 138 N CB -0.299 38.207 38.487 0.032 0.000 1.003 138 N HN 0.312 nan 8.380 nan 0.000 0.424 139 D N 0.853 121.232 120.400 -0.036 0.000 2.117 139 D HA -0.042 4.598 4.640 0.001 0.000 0.198 139 D C 1.811 178.082 176.300 -0.048 0.000 0.982 139 D CA 0.969 54.941 54.000 -0.047 0.000 0.828 139 D CB -0.205 40.531 40.800 -0.107 0.000 0.967 139 D HN 0.209 nan 8.370 nan 0.000 0.464 140 A N 0.578 123.262 122.820 -0.227 0.000 1.877 140 A HA -0.159 4.162 4.320 0.001 0.000 0.216 140 A C 2.401 179.773 177.584 -0.353 0.000 1.186 140 A CA 2.029 53.857 52.037 -0.349 0.000 0.620 140 A CB -0.967 17.626 19.000 -0.678 0.000 0.822 140 A HN 0.175 nan 8.150 nan 0.000 0.443 141 T N 0.217 114.651 114.554 -0.201 0.000 2.665 141 T HA -0.222 4.129 4.350 0.001 0.000 0.268 141 T C 2.071 176.784 174.700 0.022 0.000 1.035 141 T CA 1.933 64.040 62.100 0.011 0.000 1.151 141 T CB -0.327 68.641 68.868 0.168 0.000 0.862 141 T HN 0.637 nan 8.240 nan 0.000 0.438 142 Q N -0.642 119.181 119.800 0.037 0.000 2.096 142 Q HA -0.152 4.189 4.340 0.001 0.000 0.204 142 Q C 2.084 178.121 176.000 0.063 0.000 0.982 142 Q CA 1.657 57.490 55.803 0.050 0.000 0.850 142 Q CB -0.316 28.458 28.738 0.060 0.000 0.901 142 Q HN 0.642 nan 8.270 nan 0.000 0.422 143 Y N 0.883 121.172 120.300 -0.017 0.000 2.200 143 Y HA -0.191 4.360 4.550 0.001 0.000 0.290 143 Y C 2.232 178.108 175.900 -0.040 0.000 1.137 143 Y CA 1.265 59.349 58.100 -0.028 0.000 1.163 143 Y CB -0.419 38.031 38.460 -0.017 0.000 0.988 143 Y HN 0.073 nan 8.280 nan 0.000 0.518 144 A N 0.559 123.329 122.820 -0.084 0.000 1.940 144 A HA -0.205 4.116 4.320 0.001 0.000 0.219 144 A C 2.232 179.749 177.584 -0.111 0.000 1.176 144 A CA 1.976 53.948 52.037 -0.108 0.000 0.631 144 A CB -0.533 18.478 19.000 0.019 0.000 0.814 144 A HN 0.529 nan 8.150 nan 0.000 0.446 145 K N -0.469 119.889 120.400 -0.069 0.000 2.057 145 K HA -0.132 4.189 4.320 0.001 0.000 0.206 145 K C 2.182 178.723 176.600 -0.098 0.000 1.050 145 K CA 1.404 57.659 56.287 -0.053 0.000 0.935 145 K CB -0.189 32.303 32.500 -0.014 0.000 0.715 145 K HN 0.499 nan 8.250 nan 0.000 0.439 146 K N 1.210 121.524 120.400 -0.143 0.000 2.044 146 K HA -0.180 4.141 4.320 0.001 0.000 0.210 146 K C 1.426 177.902 176.600 -0.208 0.000 1.049 146 K CA 1.504 57.692 56.287 -0.165 0.000 0.927 146 K CB 0.195 32.581 32.500 -0.189 0.000 0.713 146 K HN 0.022 nan 8.250 nan 0.000 0.443 147 E N 0.387 120.394 120.200 -0.322 0.000 2.463 147 E HA 0.011 4.362 4.350 0.001 0.000 0.193 147 E C -0.484 176.022 176.600 -0.157 0.000 1.041 147 E CA 0.050 56.286 56.400 -0.273 0.000 0.879 147 E CB 0.714 30.155 29.700 -0.432 0.000 0.997 147 E HN 0.168 nan 8.360 nan 0.000 0.478 148 K N 0.553 120.880 120.400 -0.122 0.000 3.257 148 K HA -0.186 4.135 4.320 0.001 0.000 0.270 148 K C -0.348 176.226 176.600 -0.042 0.000 0.984 148 K CA 0.559 56.808 56.287 -0.064 0.000 0.739 148 K CB -2.049 30.421 32.500 -0.050 0.000 1.351 148 K HN 0.230 nan 8.250 nan 0.000 0.463 149 L N 0.118 121.319 121.223 -0.038 0.000 2.325 149 L HA 0.541 4.882 4.340 0.001 0.000 0.278 149 L C 1.010 177.919 176.870 0.065 0.000 1.023 149 L CA -0.875 53.972 54.840 0.011 0.000 0.811 149 L CB 1.626 43.698 42.059 0.021 0.000 1.249 149 L HN 0.220 nan 8.230 nan 0.000 0.431 150 A N 2.263 125.127 122.820 0.073 0.000 2.466 150 A HA 0.397 4.718 4.320 0.001 0.000 0.238 150 A C -0.884 176.830 177.584 0.217 0.000 1.074 150 A CA 0.356 52.457 52.037 0.106 0.000 0.774 150 A CB 0.195 19.226 19.000 0.052 0.000 1.015 150 A HN 0.519 nan 8.150 nan 0.000 0.498 151 F N 1.196 121.167 119.950 0.034 0.000 2.588 151 F HA 0.695 5.223 4.527 0.001 0.000 0.318 151 F C -1.129 174.690 175.800 0.032 0.000 1.155 151 F CA -1.322 56.715 58.000 0.061 0.000 0.967 151 F CB 1.296 40.358 39.000 0.103 0.000 1.236 151 F HN 0.588 nan 8.300 nan 0.000 0.455 152 I N 4.615 124.912 120.570 -0.455 0.000 2.827 152 I HA 0.402 4.573 4.170 0.001 0.000 0.298 152 I C -1.481 174.315 176.117 -0.536 0.000 1.235 152 I CA -0.377 60.582 61.300 -0.568 0.000 1.021 152 I CB 2.267 40.115 38.000 -0.255 0.000 1.259 152 I HN 0.652 nan 8.210 nan 0.000 0.427 153 E N 4.696 124.608 120.200 -0.480 0.000 2.197 153 E HA 0.432 4.783 4.350 0.001 0.000 0.281 153 E C -0.892 175.610 176.600 -0.163 0.000 0.995 153 E CA -0.585 55.663 56.400 -0.253 0.000 0.808 153 E CB 1.718 31.310 29.700 -0.180 0.000 1.093 153 E HN 0.626 nan 8.360 nan 0.000 0.394 154 T N -0.922 113.559 114.554 -0.123 0.000 2.930 154 T HA 0.504 4.855 4.350 0.001 0.000 0.290 154 T C -0.285 174.383 174.700 -0.053 0.000 1.052 154 T CA -0.953 61.101 62.100 -0.077 0.000 1.017 154 T CB 1.797 70.630 68.868 -0.057 0.000 1.137 154 T HN 0.215 nan 8.240 nan 0.000 0.511 155 S N -0.065 115.616 115.700 -0.032 0.000 2.745 155 S HA 0.568 5.039 4.470 0.001 0.000 0.283 155 S C 1.237 175.830 174.600 -0.012 0.000 1.170 155 S CA -0.231 57.952 58.200 -0.028 0.000 1.119 155 S CB 0.249 63.417 63.200 -0.053 0.000 1.035 155 S HN 1.062 nan 8.310 nan 0.000 0.483 156 A N 4.667 127.516 122.820 0.049 0.000 1.978 156 A HA -0.041 4.280 4.320 0.001 0.000 0.220 156 A C 1.902 179.427 177.584 -0.099 0.000 1.170 156 A CA 1.569 53.676 52.037 0.117 0.000 0.636 156 A CB -0.626 18.551 19.000 0.296 0.000 0.810 156 A HN 0.832 nan 8.150 nan 0.000 0.448 157 L N 0.099 121.104 121.223 -0.365 0.000 1.994 157 L HA -0.139 4.202 4.340 0.001 0.000 0.208 157 L C 2.008 178.579 176.870 -0.500 0.000 1.071 157 L CA 2.504 56.778 54.840 -0.944 0.000 0.745 157 L CB -0.488 41.172 42.059 -0.664 0.000 0.892 157 L HN 0.522 nan 8.230 nan 0.000 0.431 158 E N -1.053 118.996 120.200 -0.252 0.000 2.474 158 E HA 0.254 4.605 4.350 0.001 0.000 0.194 158 E C 1.212 177.755 176.600 -0.096 0.000 1.041 158 E CA 0.553 56.861 56.400 -0.154 0.000 0.874 158 E CB 0.237 29.874 29.700 -0.104 0.000 0.914 158 E HN 0.524 nan 8.360 nan 0.000 0.498 159 A N 0.930 123.704 122.820 -0.077 0.000 3.384 159 A HA -0.164 4.157 4.320 0.001 0.000 0.260 159 A C 0.847 178.432 177.584 0.002 0.000 1.168 159 A CA 0.994 53.024 52.037 -0.012 0.000 1.253 159 A CB -2.296 16.700 19.000 -0.006 0.000 1.122 159 A HN 0.251 nan 8.150 nan 0.000 0.934 160 T N 1.653 116.193 114.554 -0.022 0.000 2.831 160 T HA 0.343 4.694 4.350 0.001 0.000 0.291 160 T C 1.071 175.760 174.700 -0.018 0.000 0.981 160 T CA 0.781 62.866 62.100 -0.025 0.000 1.174 160 T CB 0.103 68.948 68.868 -0.038 0.000 0.929 160 T HN 0.816 nan 8.240 nan 0.000 0.532 161 N N 1.073 119.763 118.700 -0.017 0.000 2.778 161 N HA -0.178 4.562 4.740 0.001 0.000 0.249 161 N C 1.078 176.595 175.510 0.011 0.000 1.069 161 N CA 0.835 53.871 53.050 -0.023 0.000 0.831 161 N CB -1.546 36.903 38.487 -0.064 0.000 1.142 161 N HN 0.473 nan 8.380 nan 0.000 0.573 162 V N 0.471 120.426 119.914 0.068 0.000 2.323 162 V HA -0.158 3.963 4.120 0.001 0.000 0.244 162 V C 2.154 178.399 176.094 0.253 0.000 1.041 162 V CA 1.953 64.353 62.300 0.167 0.000 1.025 162 V CB -0.233 31.727 31.823 0.230 0.000 0.656 162 V HN 0.343 nan 8.190 nan 0.000 0.451 163 E N -0.027 120.303 120.200 0.218 0.000 2.058 163 E HA -0.281 4.070 4.350 0.001 0.000 0.194 163 E C 2.147 178.830 176.600 0.139 0.000 0.997 163 E CA 1.611 58.142 56.400 0.219 0.000 0.801 163 E CB -0.270 29.452 29.700 0.036 0.000 0.746 163 E HN 0.389 nan 8.360 nan 0.000 0.450 164 L N 1.048 122.300 121.223 0.048 0.000 2.017 164 L HA -0.143 4.198 4.340 0.001 0.000 0.208 164 L C 2.210 179.094 176.870 0.023 0.000 1.073 164 L CA 2.111 56.964 54.840 0.023 0.000 0.745 164 L CB -0.872 41.177 42.059 -0.016 0.000 0.894 164 L HN 0.049 nan 8.230 nan 0.000 0.432 165 A N -0.643 122.155 122.820 -0.035 0.000 1.859 165 A HA -0.277 4.044 4.320 0.001 0.000 0.217 165 A C 2.169 179.621 177.584 -0.221 0.000 1.198 165 A CA 2.417 54.357 52.037 -0.162 0.000 0.629 165 A CB -1.320 17.514 19.000 -0.277 0.000 0.830 165 A HN 0.468 nan 8.150 nan 0.000 0.446 166 F N -0.834 119.002 119.950 -0.190 0.000 2.186 166 F HA -0.088 4.440 4.527 0.001 0.000 0.299 166 F C 2.424 178.129 175.800 -0.159 0.000 1.090 166 F CA 1.863 59.640 58.000 -0.372 0.000 1.307 166 F CB -0.614 37.668 39.000 -1.197 0.000 1.019 166 F HN 0.316 nan 8.300 nan 0.000 0.489 167 H N -0.174 118.931 119.070 0.059 0.000 2.326 167 H HA -0.160 4.396 4.556 0.002 0.000 0.301 167 H C 2.259 177.622 175.328 0.059 0.000 1.081 167 H CA 1.764 57.870 56.048 0.097 0.000 1.334 167 H CB -0.672 29.158 29.762 0.114 0.000 1.385 167 H HN 0.374 nan 8.280 nan 0.000 0.504 168 Q N 0.229 120.112 119.800 0.138 0.000 2.135 168 Q HA -0.164 4.177 4.340 0.001 0.000 0.204 168 Q C 2.068 178.088 176.000 0.033 0.000 0.981 168 Q CA 1.696 57.539 55.803 0.067 0.000 0.856 168 Q CB -0.474 28.280 28.738 0.028 0.000 0.902 168 Q HN 0.403 nan 8.270 nan 0.000 0.425 169 L N 0.694 121.915 121.223 -0.003 0.000 2.027 169 L HA -0.091 4.250 4.340 0.001 0.000 0.206 169 L C 2.303 179.181 176.870 0.013 0.000 1.074 169 L CA 1.496 56.322 54.840 -0.024 0.000 0.745 169 L CB -0.378 41.633 42.059 -0.081 0.000 0.898 169 L HN 0.305 nan 8.230 nan 0.000 0.433 170 L N -0.392 120.864 121.223 0.055 0.000 2.042 170 L HA -0.246 4.095 4.340 0.001 0.000 0.210 170 L C 2.346 179.312 176.870 0.161 0.000 1.076 170 L CA 1.189 56.108 54.840 0.130 0.000 0.749 170 L CB -0.836 41.294 42.059 0.119 0.000 0.893 170 L HN 0.391 nan 8.230 nan 0.000 0.432 171 N N -0.143 118.630 118.700 0.122 0.000 2.104 171 N HA -0.226 4.514 4.740 0.001 0.000 0.190 171 N C 1.864 177.463 175.510 0.149 0.000 1.024 171 N CA 1.332 54.470 53.050 0.146 0.000 0.853 171 N CB -0.181 38.374 38.487 0.114 0.000 1.008 171 N HN 0.285 nan 8.380 nan 0.000 0.424 172 E N 1.008 121.251 120.200 0.072 0.000 2.107 172 E HA 0.065 4.415 4.350 0.001 0.000 0.191 172 E C 2.013 178.593 176.600 -0.033 0.000 0.982 172 E CA 0.499 56.914 56.400 0.025 0.000 0.809 172 E CB -0.265 29.434 29.700 -0.001 0.000 0.756 172 E HN 0.334 nan 8.360 nan 0.000 0.459 173 I N -0.004 120.512 120.570 -0.090 0.000 2.163 173 I HA -0.293 3.878 4.170 0.001 0.000 0.243 173 I C 2.121 178.060 176.117 -0.297 0.000 1.085 173 I CA 1.465 62.583 61.300 -0.304 0.000 1.347 173 I CB -0.441 37.226 38.000 -0.556 0.000 1.044 173 I HN 0.198 nan 8.210 nan 0.000 0.408 174 Y N 2.429 122.654 120.300 -0.125 0.000 2.128 174 Y HA -0.330 4.221 4.550 0.001 0.000 0.284 174 Y C 2.416 178.317 175.900 0.000 0.000 1.154 174 Y CA 1.873 60.021 58.100 0.080 0.000 1.149 174 Y CB -0.420 38.178 38.460 0.231 0.000 0.976 174 Y HN 0.208 nan 8.280 nan 0.000 0.505 175 N N 0.025 118.721 118.700 -0.006 0.000 2.043 175 N HA -0.205 4.536 4.740 0.001 0.000 0.193 175 N C 2.037 177.453 175.510 -0.156 0.000 1.037 175 N CA 1.956 54.955 53.050 -0.086 0.000 0.851 175 N CB -0.961 37.534 38.487 0.013 0.000 1.027 175 N HN 0.318 nan 8.380 nan 0.000 0.422 176 V N 1.441 121.270 119.914 -0.142 0.000 2.324 176 V HA -0.259 3.862 4.120 0.001 0.000 0.250 176 V C 2.538 178.519 176.094 -0.188 0.000 1.060 176 V CA 1.763 63.973 62.300 -0.150 0.000 1.042 176 V CB -0.470 31.263 31.823 -0.150 0.000 0.650 176 V HN 0.248 nan 8.190 nan 0.000 0.450 177 R N 0.246 120.586 120.500 -0.267 0.000 2.070 177 R HA -0.157 4.184 4.340 0.001 0.000 0.233 177 R C 2.302 178.454 176.300 -0.247 0.000 1.137 177 R CA 1.752 57.678 56.100 -0.290 0.000 0.945 177 R CB -0.617 29.431 30.300 -0.420 0.000 0.845 177 R HN 0.469 nan 8.270 nan 0.000 0.430 178 Q N 0.510 120.106 119.800 -0.341 0.000 2.167 178 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 178 Q C 1.967 177.891 176.000 -0.126 0.000 0.970 178 Q CA 1.500 57.157 55.803 -0.243 0.000 0.855 178 Q CB -0.114 28.387 28.738 -0.396 0.000 0.911 178 Q HN 0.435 nan 8.270 nan 0.000 0.438 179 K N 0.884 121.209 120.400 -0.125 0.000 2.002 179 K HA -0.165 4.156 4.320 0.001 0.000 0.209 179 K C 2.151 178.720 176.600 -0.052 0.000 1.048 179 K CA 1.301 57.545 56.287 -0.072 0.000 0.930 179 K CB -0.132 32.328 32.500 -0.067 0.000 0.714 179 K HN 0.059 nan 8.250 nan 0.000 0.438 180 K N 1.271 121.633 120.400 -0.063 0.000 2.044 180 K HA -0.306 4.015 4.320 0.001 0.000 0.210 180 K C 2.343 178.934 176.600 -0.015 0.000 1.049 180 K CA 1.935 58.198 56.287 -0.040 0.000 0.927 180 K CB -0.047 32.423 32.500 -0.050 0.000 0.713 180 K HN -0.022 nan 8.250 nan 0.000 0.443 181 Q N 0.391 120.187 119.800 -0.008 0.000 2.061 181 Q HA -0.137 4.204 4.340 0.001 0.000 0.204 181 Q C 1.804 177.820 176.000 0.027 0.000 0.984 181 Q CA 2.231 58.055 55.803 0.034 0.000 0.846 181 Q CB -0.421 28.364 28.738 0.078 0.000 0.902 181 Q HN 0.457 nan 8.270 nan 0.000 0.421 182 A N -0.523 122.304 122.820 0.011 0.000 1.972 182 A HA -0.164 4.157 4.320 0.001 0.000 0.219 182 A C 2.217 179.806 177.584 0.010 0.000 1.169 182 A CA 1.970 54.014 52.037 0.013 0.000 0.635 182 A CB -1.182 17.821 19.000 0.005 0.000 0.810 182 A HN 0.653 nan 8.150 nan 0.000 0.446 183 T N -2.068 112.488 114.554 0.003 0.000 2.962 183 T HA -0.059 4.292 4.350 0.001 0.000 0.270 183 T C 1.457 176.162 174.700 0.008 0.000 1.088 183 T CA 1.573 63.674 62.100 0.003 0.000 1.127 183 T CB -0.266 68.600 68.868 -0.003 0.000 0.883 183 T HN 0.569 nan 8.240 nan 0.000 0.493 184 K N 0.523 120.931 120.400 0.013 0.000 2.367 184 K HA 0.266 4.587 4.320 0.001 0.000 0.194 184 K C 0.556 177.167 176.600 0.019 0.000 1.027 184 K CA -0.209 56.088 56.287 0.016 0.000 1.075 184 K CB 0.246 32.759 32.500 0.022 0.000 0.845 184 K HN 0.269 nan 8.250 nan 0.000 0.529 185 N N 0.000 118.712 118.700 0.019 0.000 1.763 185 N HA 0.000 4.741 4.740 0.001 0.000 0.220 185 N CA 0.000 53.062 53.050 0.020 0.000 0.885 185 N CB 0.000 38.502 38.487 0.025 0.000 1.341 185 N HN 0.000 nan 8.380 nan 0.000 0.667