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 1ofs_1_C DATA FIRST_RESID 1 DATA SEQUENCE TETTSFLITK FSPDQQNLIF QGDGYTTKEK LTLTKAVKNT VGRALYSSPI DATA SEQUENCE HIWDRETGNV ANFVTSFTFV INAPNSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSAEYD KTTQTVAVEF DTFYNAAWDP SNRDRHIGID VNSIKSVNTK DATA SEQUENCE SWKLQNGEEA NVVIAFNAAT NVLTVSLTYP NS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.723 174.700 0.038 0.000 1.109 1 T CA 0.000 62.116 62.100 0.027 0.000 1.349 1 T CB 0.000 68.884 68.868 0.027 0.000 0.612 2 E N 1.593 121.819 120.200 0.043 0.000 2.263 2 E HA 0.618 4.972 4.350 0.008 0.000 0.268 2 E C -0.734 175.908 176.600 0.071 0.000 0.884 2 E CA -0.879 55.560 56.400 0.066 0.000 0.766 2 E CB 2.078 31.836 29.700 0.095 0.000 1.196 2 E HN 0.700 nan 8.360 nan 0.000 0.416 3 T N -0.588 114.010 114.554 0.074 0.000 2.906 3 T HA 0.660 5.014 4.350 0.008 0.000 0.295 3 T C -0.363 174.390 174.700 0.089 0.000 1.061 3 T CA -0.652 61.494 62.100 0.077 0.000 1.000 3 T CB 1.987 70.891 68.868 0.060 0.000 1.103 3 T HN 0.172 nan 8.240 nan 0.000 0.486 4 T N 2.033 116.643 114.554 0.094 0.000 2.928 4 T HA 0.753 5.108 4.350 0.008 0.000 0.296 4 T C -0.832 173.915 174.700 0.079 0.000 1.000 4 T CA -0.719 61.452 62.100 0.118 0.000 0.989 4 T CB 1.417 70.377 68.868 0.153 0.000 1.005 4 T HN 1.132 nan 8.240 nan 0.000 0.442 5 S N 2.551 118.301 115.700 0.085 0.000 2.556 5 S HA 0.948 5.422 4.470 0.008 0.000 0.271 5 S C -1.333 173.309 174.600 0.070 0.000 1.135 5 S CA -0.942 57.252 58.200 -0.010 0.000 0.858 5 S CB 1.755 64.940 63.200 -0.026 0.000 1.114 5 S HN 0.868 nan 8.310 nan 0.000 0.468 6 F N -0.107 119.751 119.950 -0.153 0.000 2.719 6 F HA 0.867 5.397 4.527 0.005 0.000 0.309 6 F C -2.229 173.502 175.800 -0.115 0.000 1.138 6 F CA -1.239 56.670 58.000 -0.150 0.000 0.943 6 F CB 1.038 39.860 39.000 -0.298 0.000 1.304 6 F HN 0.778 nan 8.300 nan 0.000 0.445 7 L N 2.970 124.273 121.223 0.133 0.000 2.482 7 L HA 0.840 5.184 4.340 0.008 0.000 0.263 7 L C -2.005 174.917 176.870 0.087 0.000 0.957 7 L CA -0.524 54.337 54.840 0.035 0.000 0.836 7 L CB 2.144 44.188 42.059 -0.025 0.000 1.324 7 L HN 0.735 nan 8.230 nan 0.000 0.406 8 I N 4.060 124.643 120.570 0.022 0.000 2.534 8 I HA 0.315 4.489 4.170 0.008 0.000 0.286 8 I C 0.461 176.430 176.117 -0.248 0.000 1.094 8 I CA -0.094 61.108 61.300 -0.164 0.000 1.055 8 I CB 2.313 40.113 38.000 -0.333 0.000 1.225 8 I HN 0.786 nan 8.210 nan 0.000 0.435 9 T N 0.724 115.159 114.554 -0.199 0.000 3.022 9 T HA 0.319 4.673 4.350 0.008 0.000 0.250 9 T C 0.543 175.164 174.700 -0.131 0.000 1.060 9 T CA 0.157 62.184 62.100 -0.122 0.000 1.013 9 T CB 0.292 69.129 68.868 -0.051 0.000 0.982 9 T HN 0.275 nan 8.240 nan 0.000 0.508 10 K N 0.941 121.201 120.400 -0.233 0.000 2.535 10 K HA 0.437 4.762 4.320 0.008 0.000 0.251 10 K C -1.862 174.609 176.600 -0.216 0.000 0.942 10 K CA -0.546 55.673 56.287 -0.113 0.000 0.798 10 K CB 1.865 34.349 32.500 -0.025 0.000 1.267 10 K HN 0.171 nan 8.250 nan 0.000 0.434 11 F N 0.948 120.932 119.950 0.057 0.000 2.411 11 F HA 0.245 4.778 4.527 0.010 0.000 0.350 11 F C 1.459 177.286 175.800 0.046 0.000 1.114 11 F CA -0.242 57.799 58.000 0.067 0.000 1.135 11 F CB 1.582 40.630 39.000 0.079 0.000 1.120 11 F HN 0.356 nan 8.300 nan 0.000 0.495 12 S N 4.173 119.994 115.700 0.200 0.000 2.603 12 S HA 0.288 4.763 4.470 0.008 0.000 0.268 12 S C -1.617 173.060 174.600 0.128 0.000 1.317 12 S CA -1.282 56.996 58.200 0.129 0.000 1.012 12 S CB 1.123 64.380 63.200 0.095 0.000 0.926 12 S HN 0.366 nan 8.310 nan 0.000 0.539 13 P HA 0.054 nan 4.420 nan 0.000 0.222 13 P C -0.254 177.081 177.300 0.058 0.000 1.147 13 P CA 1.134 64.265 63.100 0.053 0.000 0.790 13 P CB -0.001 31.726 31.700 0.045 0.000 0.780 14 D N -0.689 119.760 120.400 0.081 0.000 2.443 14 D HA 0.108 4.752 4.640 0.008 0.000 0.281 14 D C -0.609 175.769 176.300 0.131 0.000 1.210 14 D CA -0.489 53.566 54.000 0.093 0.000 0.875 14 D CB -0.188 40.650 40.800 0.064 0.000 1.125 14 D HN -0.295 nan 8.370 nan 0.000 0.503 15 Q N 1.893 121.822 119.800 0.214 0.000 2.837 15 Q HA 0.138 4.482 4.340 0.008 0.000 0.235 15 Q C 0.878 176.995 176.000 0.194 0.000 1.348 15 Q CA 0.205 56.152 55.803 0.241 0.000 0.990 15 Q CB 0.334 29.316 28.738 0.407 0.000 1.570 15 Q HN 0.414 nan 8.270 nan 0.000 0.575 16 Q N 0.760 120.623 119.800 0.104 0.000 2.439 16 Q HA -0.141 4.204 4.340 0.008 0.000 0.211 16 Q C 0.552 176.532 176.000 -0.033 0.000 0.978 16 Q CA 1.086 56.917 55.803 0.047 0.000 0.897 16 Q CB 0.139 28.892 28.738 0.025 0.000 0.956 16 Q HN 0.637 nan 8.270 nan 0.000 0.483 17 N N 0.028 118.697 118.700 -0.052 0.000 2.383 17 N HA 0.027 4.772 4.740 0.008 0.000 0.192 17 N C -0.103 175.229 175.510 -0.296 0.000 1.141 17 N CA 0.246 53.179 53.050 -0.194 0.000 0.851 17 N CB 0.145 38.548 38.487 -0.140 0.000 0.976 17 N HN 0.127 nan 8.380 nan 0.000 0.465 18 L N 0.285 121.391 121.223 -0.194 0.000 2.341 18 L HA 0.562 4.907 4.340 0.008 0.000 0.267 18 L C -0.354 176.291 176.870 -0.376 0.000 1.009 18 L CA -1.037 53.600 54.840 -0.339 0.000 0.819 18 L CB 2.217 44.008 42.059 -0.446 0.000 1.323 18 L HN -0.134 nan 8.230 nan 0.000 0.425 19 I N 1.465 121.775 120.570 -0.434 0.000 2.378 19 I HA 0.358 4.533 4.170 0.008 0.000 0.291 19 I C -0.862 175.031 176.117 -0.372 0.000 0.992 19 I CA -0.216 60.920 61.300 -0.273 0.000 1.154 19 I CB 1.328 39.221 38.000 -0.177 0.000 1.315 19 I HN 0.289 nan 8.210 nan 0.000 0.448 20 F N 4.349 124.299 119.950 -0.000 0.000 2.425 20 F HA 0.546 5.076 4.527 0.005 0.000 0.331 20 F C 0.240 176.048 175.800 0.014 0.000 1.085 20 F CA -0.387 57.624 58.000 0.019 0.000 1.028 20 F CB 1.447 40.472 39.000 0.042 0.000 1.177 20 F HN 0.355 nan 8.300 nan 0.000 0.487 21 Q N 0.812 120.739 119.800 0.212 0.000 2.389 21 Q HA 0.567 4.912 4.340 0.008 0.000 0.277 21 Q C 0.257 176.322 176.000 0.108 0.000 1.082 21 Q CA -0.555 55.317 55.803 0.114 0.000 0.810 21 Q CB 2.602 31.374 28.738 0.056 0.000 1.374 21 Q HN 0.904 nan 8.270 nan 0.000 0.422 22 G N 2.022 110.859 108.800 0.062 0.000 2.583 22 G HA2 -0.331 3.634 3.960 0.008 0.000 0.292 22 G HA3 -0.331 3.634 3.960 0.008 0.000 0.292 22 G C -0.039 174.893 174.900 0.052 0.000 1.203 22 G CA 0.500 45.626 45.100 0.045 0.000 0.987 22 G HN 0.724 nan 8.290 nan 0.000 0.554 23 D N 2.172 122.609 120.400 0.062 0.000 2.328 23 D HA 0.349 4.993 4.640 0.008 0.000 0.226 23 D C 1.386 177.777 176.300 0.151 0.000 1.066 23 D CA 0.977 55.014 54.000 0.062 0.000 0.861 23 D CB -0.459 40.378 40.800 0.061 0.000 0.912 23 D HN 0.736 nan 8.370 nan 0.000 0.521 24 G N 0.644 109.561 108.800 0.195 0.000 2.378 24 G HA2 0.396 4.360 3.960 0.008 0.000 0.255 24 G HA3 0.396 4.360 3.960 0.008 0.000 0.255 24 G C -0.476 174.512 174.900 0.147 0.000 1.270 24 G CA -0.103 45.173 45.100 0.294 0.000 0.876 24 G HN 0.254 nan 8.290 nan 0.000 0.521 25 Y N -0.759 119.327 120.300 -0.357 0.000 2.774 25 Y HA 0.647 5.202 4.550 0.009 0.000 0.346 25 Y C -0.379 175.208 175.900 -0.523 0.000 1.222 25 Y CA -1.133 56.457 58.100 -0.850 0.000 1.088 25 Y CB 0.738 38.912 38.460 -0.477 0.000 1.354 25 Y HN 0.732 nan 8.280 nan 0.000 0.455 26 T N 0.179 114.292 114.554 -0.735 0.000 2.867 26 T HA 0.666 5.020 4.350 0.008 0.000 0.282 26 T C -0.586 173.774 174.700 -0.567 0.000 1.000 26 T CA -0.305 61.482 62.100 -0.522 0.000 1.042 26 T CB 1.635 70.421 68.868 -0.135 0.000 0.973 26 T HN 1.034 nan 8.240 nan 0.000 0.465 27 T N 1.144 115.433 114.554 -0.442 0.000 3.012 27 T HA 0.382 4.737 4.350 0.008 0.000 0.330 27 T C -1.068 173.560 174.700 -0.119 0.000 1.321 27 T CA -0.812 61.129 62.100 -0.265 0.000 1.067 27 T CB 0.649 69.308 68.868 -0.348 0.000 1.235 27 T HN 0.868 nan 8.240 nan 0.000 0.479 28 K N 3.352 123.730 120.400 -0.037 0.000 3.077 28 K HA -0.206 4.118 4.320 0.008 0.000 0.264 28 K C 0.250 176.866 176.600 0.027 0.000 1.008 28 K CA 1.164 57.450 56.287 -0.001 0.000 0.740 28 K CB -1.405 31.093 32.500 -0.004 0.000 1.273 28 K HN 0.922 nan 8.250 nan 0.000 0.477 29 E N -2.593 117.641 120.200 0.056 0.000 3.673 29 E HA -0.266 4.089 4.350 0.008 0.000 0.309 29 E C -0.418 176.319 176.600 0.229 0.000 0.819 29 E CA 1.574 58.051 56.400 0.129 0.000 1.111 29 E CB -0.639 29.118 29.700 0.096 0.000 1.561 29 E HN 0.559 nan 8.360 nan 0.000 0.450 30 K N 0.368 120.834 120.400 0.110 0.000 2.295 30 K HA 0.648 4.972 4.320 0.008 0.000 0.239 30 K C -0.432 176.015 176.600 -0.255 0.000 0.991 30 K CA -0.841 55.472 56.287 0.043 0.000 0.845 30 K CB 1.873 34.363 32.500 -0.016 0.000 1.197 30 K HN -0.011 nan 8.250 nan 0.000 0.441 31 L N 2.204 123.093 121.223 -0.557 0.000 2.262 31 L HA 0.292 4.637 4.340 0.008 0.000 0.288 31 L C -0.606 176.091 176.870 -0.289 0.000 1.035 31 L CA -0.256 54.202 54.840 -0.636 0.000 0.820 31 L CB 0.841 42.262 42.059 -1.062 0.000 1.204 31 L HN 0.741 nan 8.230 nan 0.000 0.424 32 T N 1.876 116.271 114.554 -0.265 0.000 2.837 32 T HA 0.407 4.762 4.350 0.008 0.000 0.285 32 T C 0.922 175.635 174.700 0.022 0.000 0.984 32 T CA -0.800 61.223 62.100 -0.128 0.000 1.049 32 T CB 1.748 70.511 68.868 -0.175 0.000 0.947 32 T HN 0.600 nan 8.240 nan 0.000 0.472 33 L N 1.930 123.206 121.223 0.089 0.000 2.362 33 L HA 0.292 4.637 4.340 0.008 0.000 0.204 33 L C 1.421 178.379 176.870 0.146 0.000 1.060 33 L CA 0.286 55.217 54.840 0.151 0.000 0.827 33 L CB 0.103 42.278 42.059 0.192 0.000 1.027 33 L HN 0.981 nan 8.230 nan 0.000 0.474 34 T N -2.874 111.757 114.554 0.129 0.000 2.868 34 T HA 0.429 4.784 4.350 0.008 0.000 0.306 34 T C -0.739 174.024 174.700 0.105 0.000 1.224 34 T CA -0.905 61.265 62.100 0.116 0.000 1.012 34 T CB 2.781 71.712 68.868 0.106 0.000 1.221 34 T HN -0.126 nan 8.240 nan 0.000 0.499 35 K N 0.200 120.657 120.400 0.095 0.000 2.267 35 K HA 0.739 5.063 4.320 0.008 0.000 0.236 35 K C 0.123 176.763 176.600 0.067 0.000 1.030 35 K CA -1.029 55.307 56.287 0.081 0.000 0.930 35 K CB 1.158 33.705 32.500 0.079 0.000 1.182 35 K HN 0.783 nan 8.250 nan 0.000 0.474 36 A N 1.600 124.454 122.820 0.057 0.000 2.981 36 A HA 0.287 4.612 4.320 0.008 0.000 0.280 36 A C -0.315 177.293 177.584 0.040 0.000 1.743 36 A CA -0.298 51.769 52.037 0.051 0.000 1.430 36 A CB -1.218 17.810 19.000 0.047 0.000 1.085 36 A HN 0.380 nan 8.150 nan 0.000 0.597 37 V N -1.418 118.519 119.914 0.038 0.000 3.007 37 V HA 0.571 4.696 4.120 0.008 0.000 0.311 37 V C -0.394 175.713 176.094 0.022 0.000 1.120 37 V CA -1.472 60.845 62.300 0.027 0.000 0.980 37 V CB 1.500 33.337 31.823 0.024 0.000 1.033 37 V HN 0.526 nan 8.190 nan 0.000 0.429 38 K N 1.198 121.605 120.400 0.013 0.000 2.258 38 K HA 0.329 4.653 4.320 0.008 0.000 0.264 38 K C 0.218 176.821 176.600 0.006 0.000 1.007 38 K CA 0.328 56.618 56.287 0.004 0.000 0.941 38 K CB -0.037 32.463 32.500 -0.001 0.000 0.966 38 K HN 0.915 nan 8.250 nan 0.000 0.480 39 N N 0.521 119.221 118.700 0.000 0.000 2.686 39 N HA -0.211 4.533 4.740 0.008 0.000 0.261 39 N C -0.883 174.635 175.510 0.014 0.000 1.001 39 N CA 1.043 54.097 53.050 0.006 0.000 0.764 39 N CB -1.018 37.471 38.487 0.004 0.000 0.898 39 N HN 0.747 nan 8.380 nan 0.000 0.544 40 T N -4.195 110.373 114.554 0.023 0.000 2.831 40 T HA 0.826 5.181 4.350 0.008 0.000 0.287 40 T C -0.484 174.239 174.700 0.038 0.000 1.070 40 T CA -0.804 61.312 62.100 0.027 0.000 1.010 40 T CB 2.535 71.421 68.868 0.030 0.000 1.264 40 T HN 0.145 nan 8.240 nan 0.000 0.532 41 V N -0.849 119.088 119.914 0.038 0.000 3.048 41 V HA 0.866 4.990 4.120 0.008 0.000 0.303 41 V C -0.810 175.318 176.094 0.058 0.000 1.214 41 V CA 0.143 62.469 62.300 0.043 0.000 0.984 41 V CB 1.831 33.664 31.823 0.017 0.000 1.054 41 V HN 1.597 nan 8.190 nan 0.000 0.430 42 G N 4.930 113.777 108.800 0.079 0.000 2.731 42 G HA2 0.785 4.750 3.960 0.008 0.000 0.298 42 G HA3 0.785 4.750 3.960 0.008 0.000 0.298 42 G C -1.584 173.387 174.900 0.119 0.000 1.424 42 G CA -0.814 44.353 45.100 0.112 0.000 1.029 42 G HN 0.795 nan 8.290 nan 0.000 0.518 43 R N -0.089 120.492 120.500 0.135 0.000 2.808 43 R HA 0.833 5.177 4.340 0.008 0.000 0.272 43 R C -1.190 175.178 176.300 0.114 0.000 0.995 43 R CA -1.037 55.143 56.100 0.134 0.000 0.917 43 R CB 2.703 33.074 30.300 0.118 0.000 1.217 43 R HN 0.838 nan 8.270 nan 0.000 0.471 44 A N 2.163 124.993 122.820 0.017 0.000 2.437 44 A HA 0.635 4.960 4.320 0.008 0.000 0.293 44 A C -1.491 175.955 177.584 -0.230 0.000 1.038 44 A CA -0.584 51.326 52.037 -0.212 0.000 0.708 44 A CB 1.039 19.896 19.000 -0.237 0.000 1.251 44 A HN 0.421 nan 8.150 nan 0.000 0.409 45 L N 1.510 122.566 121.223 -0.278 0.000 2.341 45 L HA 0.510 4.854 4.340 0.008 0.000 0.267 45 L C -0.329 176.417 176.870 -0.207 0.000 1.009 45 L CA -0.671 54.025 54.840 -0.241 0.000 0.819 45 L CB 1.411 43.357 42.059 -0.189 0.000 1.323 45 L HN 0.705 nan 8.230 nan 0.000 0.425 46 Y N 0.488 120.623 120.300 -0.275 0.000 2.425 46 Y HA 0.056 4.610 4.550 0.006 0.000 0.331 46 Y C 1.630 177.376 175.900 -0.257 0.000 1.157 46 Y CA 0.239 58.141 58.100 -0.330 0.000 1.372 46 Y CB 1.348 39.611 38.460 -0.329 0.000 1.253 46 Y HN 0.818 nan 8.280 nan 0.000 0.536 47 S N 1.787 116.932 115.700 -0.924 0.000 2.370 47 S HA -0.144 4.331 4.470 0.008 0.000 0.226 47 S C 1.108 175.398 174.600 -0.515 0.000 1.033 47 S CA 0.934 58.747 58.200 -0.644 0.000 1.011 47 S CB -0.659 62.186 63.200 -0.591 0.000 0.852 47 S HN 0.594 nan 8.310 nan 0.000 0.457 48 S N 3.285 118.582 115.700 -0.673 0.000 2.523 48 S HA 0.464 4.939 4.470 0.008 0.000 0.275 48 S C -2.673 171.894 174.600 -0.055 0.000 1.281 48 S CA -1.707 56.354 58.200 -0.232 0.000 1.050 48 S CB 0.232 63.400 63.200 -0.053 0.000 0.937 48 S HN 0.167 nan 8.310 nan 0.000 0.492 49 P HA 0.215 nan 4.420 nan 0.000 0.269 49 P C -0.829 176.479 177.300 0.014 0.000 1.215 49 P CA -0.190 62.885 63.100 -0.042 0.000 0.780 49 P CB 0.318 31.972 31.700 -0.078 0.000 0.898 50 I N 1.744 122.325 120.570 0.018 0.000 2.465 50 I HA 0.196 4.371 4.170 0.008 0.000 0.291 50 I C 0.305 176.467 176.117 0.076 0.000 1.014 50 I CA -0.399 60.937 61.300 0.060 0.000 1.093 50 I CB 1.320 39.347 38.000 0.046 0.000 1.267 50 I HN 0.454 nan 8.210 nan 0.000 0.431 51 H N 6.039 125.108 119.070 -0.001 0.000 2.911 51 H HA 0.242 4.802 4.556 0.007 0.000 0.273 51 H C 0.599 175.945 175.328 0.030 0.000 1.157 51 H CA -0.532 55.507 56.048 -0.014 0.000 1.402 51 H CB 1.110 30.867 29.762 -0.009 0.000 1.463 51 H HN 0.435 nan 8.280 nan 0.000 0.475 52 I N 5.408 126.101 120.570 0.206 0.000 2.585 52 I HA -0.053 4.122 4.170 0.008 0.000 0.254 52 I C 0.574 176.872 176.117 0.302 0.000 1.129 52 I CA 0.926 62.350 61.300 0.208 0.000 1.455 52 I CB -0.280 37.844 38.000 0.207 0.000 1.111 52 I HN 0.619 nan 8.210 nan 0.000 0.433 53 W N 0.766 122.099 121.300 0.055 0.000 3.025 53 W HA 0.517 5.181 4.660 0.007 0.000 0.343 53 W C -2.052 174.466 176.519 -0.002 0.000 1.246 53 W CA -1.158 56.188 57.345 0.003 0.000 1.178 53 W CB 1.175 30.663 29.460 0.047 0.000 1.463 53 W HN -0.080 nan 8.180 nan 0.000 0.578 54 D N 0.872 121.367 120.400 0.158 0.000 2.696 54 D HA 0.307 4.951 4.640 0.008 0.000 0.251 54 D C 0.951 177.371 176.300 0.199 0.000 1.188 54 D CA -0.460 53.544 54.000 0.006 0.000 0.876 54 D CB 2.424 43.200 40.800 -0.040 0.000 1.334 54 D HN 0.427 nan 8.370 nan 0.000 0.540 55 R N 2.585 123.118 120.500 0.055 0.000 2.070 55 R HA -0.123 4.222 4.340 0.008 0.000 0.233 55 R C 1.383 177.790 176.300 0.179 0.000 1.137 55 R CA 1.602 57.852 56.100 0.250 0.000 0.945 55 R CB 0.095 30.466 30.300 0.119 0.000 0.845 55 R HN 0.610 nan 8.270 nan 0.000 0.430 56 E N -0.873 119.386 120.200 0.097 0.000 2.058 56 E HA -0.198 4.157 4.350 0.008 0.000 0.194 56 E C 1.847 178.496 176.600 0.081 0.000 0.997 56 E CA 2.075 58.521 56.400 0.077 0.000 0.801 56 E CB 0.011 29.741 29.700 0.049 0.000 0.746 56 E HN 0.588 nan 8.360 nan 0.000 0.450 57 T N -3.829 110.776 114.554 0.084 0.000 3.054 57 T HA 0.166 4.521 4.350 0.008 0.000 0.259 57 T C 1.601 176.359 174.700 0.098 0.000 1.092 57 T CA 0.717 62.862 62.100 0.075 0.000 1.121 57 T CB 0.508 69.410 68.868 0.057 0.000 0.912 57 T HN 0.315 nan 8.240 nan 0.000 0.489 58 G N 1.701 110.594 108.800 0.154 0.000 2.184 58 G HA2 -0.257 3.708 3.960 0.008 0.000 0.264 58 G HA3 -0.257 3.708 3.960 0.008 0.000 0.264 58 G C -0.044 174.953 174.900 0.162 0.000 0.975 58 G CA -0.050 45.155 45.100 0.174 0.000 0.642 58 G HN 0.628 nan 8.290 nan 0.000 0.536 59 N N -0.096 118.691 118.700 0.145 0.000 2.492 59 N HA 0.449 5.194 4.740 0.008 0.000 0.260 59 N C 0.172 175.792 175.510 0.183 0.000 1.215 59 N CA 0.312 53.434 53.050 0.120 0.000 0.923 59 N CB 1.536 40.064 38.487 0.067 0.000 1.092 59 N HN 0.234 nan 8.380 nan 0.000 0.448 60 V N 0.633 120.650 119.914 0.173 0.000 2.735 60 V HA 0.657 4.782 4.120 0.008 0.000 0.310 60 V C 0.158 176.391 176.094 0.231 0.000 1.061 60 V CA -1.171 61.275 62.300 0.243 0.000 0.913 60 V CB 1.752 33.724 31.823 0.248 0.000 1.005 60 V HN 0.773 nan 8.190 nan 0.000 0.428 61 A N 3.272 126.256 122.820 0.274 0.000 2.322 61 A HA 0.581 4.906 4.320 0.008 0.000 0.269 61 A C 0.011 177.825 177.584 0.383 0.000 1.094 61 A CA -0.418 51.784 52.037 0.275 0.000 0.807 61 A CB 0.139 19.297 19.000 0.265 0.000 1.047 61 A HN 0.802 nan 8.150 nan 0.000 0.487 62 N N 0.234 119.095 118.700 0.268 0.000 2.473 62 N HA 0.700 5.444 4.740 0.008 0.000 0.291 62 N C -0.956 174.723 175.510 0.282 0.000 1.083 62 N CA 0.134 53.304 53.050 0.200 0.000 0.951 62 N CB 1.360 39.889 38.487 0.070 0.000 1.164 62 N HN 0.589 nan 8.380 nan 0.000 0.480 63 F N -0.964 119.101 119.950 0.191 0.000 2.686 63 F HA 0.762 5.294 4.527 0.007 0.000 0.311 63 F C -1.315 174.536 175.800 0.084 0.000 1.128 63 F CA -1.064 57.008 58.000 0.121 0.000 0.946 63 F CB 0.993 40.071 39.000 0.130 0.000 1.336 63 F HN 0.150 nan 8.300 nan 0.000 0.457 64 V N 0.644 120.730 119.914 0.288 0.000 2.932 64 V HA 0.785 4.909 4.120 0.008 0.000 0.307 64 V C -1.597 174.547 176.094 0.084 0.000 1.147 64 V CA 0.081 62.449 62.300 0.112 0.000 0.951 64 V CB 2.225 34.043 31.823 -0.008 0.000 1.031 64 V HN 1.279 nan 8.190 nan 0.000 0.426 65 T N 3.913 118.460 114.554 -0.011 0.000 2.912 65 T HA 0.718 5.072 4.350 0.008 0.000 0.299 65 T C -1.055 173.563 174.700 -0.137 0.000 1.052 65 T CA -0.207 61.829 62.100 -0.106 0.000 0.996 65 T CB 1.606 70.332 68.868 -0.237 0.000 1.070 65 T HN 0.834 nan 8.240 nan 0.000 0.465 66 S N 3.131 118.773 115.700 -0.097 0.000 2.521 66 S HA 0.923 5.398 4.470 0.008 0.000 0.295 66 S C -1.380 173.238 174.600 0.029 0.000 1.098 66 S CA -0.653 57.457 58.200 -0.149 0.000 0.999 66 S CB 0.744 63.875 63.200 -0.115 0.000 1.034 66 S HN 0.678 nan 8.310 nan 0.000 0.483 67 F N -1.237 118.711 119.950 -0.002 0.000 2.693 67 F HA 0.724 5.254 4.527 0.006 0.000 0.309 67 F C -0.869 174.979 175.800 0.080 0.000 1.129 67 F CA -0.811 57.233 58.000 0.074 0.000 0.948 67 F CB 1.041 40.131 39.000 0.149 0.000 1.315 67 F HN 0.298 nan 8.300 nan 0.000 0.447 68 T N 2.950 117.693 114.554 0.316 0.000 2.812 68 T HA 0.665 5.020 4.350 0.008 0.000 0.282 68 T C -1.160 173.695 174.700 0.257 0.000 0.990 68 T CA -0.471 61.727 62.100 0.164 0.000 0.960 68 T CB 0.915 69.823 68.868 0.066 0.000 0.948 68 T HN 0.661 nan 8.240 nan 0.000 0.438 69 F N 2.158 122.088 119.950 -0.032 0.000 2.611 69 F HA 0.912 5.443 4.527 0.006 0.000 0.324 69 F C -0.926 174.793 175.800 -0.135 0.000 1.061 69 F CA -1.402 56.487 58.000 -0.185 0.000 0.954 69 F CB 1.293 39.928 39.000 -0.610 0.000 1.301 69 F HN 0.393 nan 8.300 nan 0.000 0.482 70 V N 0.573 120.435 119.914 -0.087 0.000 2.808 70 V HA 0.653 4.778 4.120 0.008 0.000 0.308 70 V C -1.168 174.956 176.094 0.049 0.000 1.099 70 V CA -0.962 61.282 62.300 -0.093 0.000 0.920 70 V CB 1.524 33.325 31.823 -0.036 0.000 1.014 70 V HN 0.949 nan 8.190 nan 0.000 0.425 71 I N 3.866 124.485 120.570 0.081 0.000 2.389 71 I HA 0.503 4.678 4.170 0.008 0.000 0.288 71 I C -0.690 175.473 176.117 0.077 0.000 0.999 71 I CA -0.427 60.959 61.300 0.144 0.000 1.129 71 I CB 1.854 40.011 38.000 0.262 0.000 1.288 71 I HN 0.669 nan 8.210 nan 0.000 0.444 72 N N 5.933 124.673 118.700 0.066 0.000 2.476 72 N HA 0.560 5.305 4.740 0.008 0.000 0.257 72 N C -0.843 174.695 175.510 0.047 0.000 0.970 72 N CA -0.311 52.763 53.050 0.041 0.000 0.938 72 N CB 2.277 40.784 38.487 0.033 0.000 1.144 72 N HN 0.620 nan 8.380 nan 0.000 0.500 73 A N 3.480 126.321 122.820 0.034 0.000 2.318 73 A HA 0.591 4.916 4.320 0.008 0.000 0.317 73 A C -1.552 176.053 177.584 0.035 0.000 1.159 73 A CA -1.424 50.637 52.037 0.039 0.000 0.799 73 A CB 1.237 20.258 19.000 0.035 0.000 1.194 73 A HN 0.323 nan 8.150 nan 0.000 0.479 74 P HA -0.147 nan 4.420 nan 0.000 0.212 74 P C 0.264 177.593 177.300 0.049 0.000 1.178 74 P CA 1.176 64.300 63.100 0.040 0.000 0.915 74 P CB 0.146 31.871 31.700 0.041 0.000 0.788 75 N N -0.822 117.915 118.700 0.062 0.000 2.462 75 N HA 0.079 4.824 4.740 0.008 0.000 0.242 75 N C 0.547 176.114 175.510 0.095 0.000 1.010 75 N CA 0.125 53.228 53.050 0.089 0.000 0.939 75 N CB 0.194 38.740 38.487 0.097 0.000 1.127 75 N HN -0.212 nan 8.380 nan 0.000 0.509 76 S N 2.755 118.515 115.700 0.099 0.000 2.488 76 S HA -0.125 4.349 4.470 0.008 0.000 0.246 76 S C 0.448 174.947 174.600 -0.168 0.000 0.992 76 S CA 1.061 59.254 58.200 -0.011 0.000 0.963 76 S CB -0.193 63.006 63.200 -0.002 0.000 0.754 76 S HN 0.641 nan 8.310 nan 0.000 0.519 77 Y N 0.312 120.620 120.300 0.015 0.000 2.500 77 Y HA 0.348 4.902 4.550 0.008 0.000 0.246 77 Y C 0.339 176.270 175.900 0.052 0.000 1.146 77 Y CA -0.518 57.594 58.100 0.020 0.000 1.230 77 Y CB 0.504 38.969 38.460 0.008 0.000 1.214 77 Y HN 0.088 nan 8.280 nan 0.000 0.526 78 N N 0.938 119.735 118.700 0.161 0.000 2.746 78 N HA 0.289 5.033 4.740 0.008 0.000 0.250 78 N C -1.611 173.980 175.510 0.134 0.000 1.146 78 N CA 0.093 53.239 53.050 0.161 0.000 0.828 78 N CB 2.358 40.929 38.487 0.140 0.000 1.158 78 N HN -0.096 nan 8.380 nan 0.000 0.519 79 V N 0.940 120.951 119.914 0.162 0.000 2.735 79 V HA 0.957 5.082 4.120 0.008 0.000 0.310 79 V C -1.205 175.023 176.094 0.223 0.000 1.061 79 V CA -0.372 62.016 62.300 0.147 0.000 0.913 79 V CB 1.765 33.645 31.823 0.095 0.000 1.005 79 V HN 0.635 nan 8.190 nan 0.000 0.428 80 A N 3.943 126.850 122.820 0.146 0.000 2.608 80 A HA 0.625 4.949 4.320 0.008 0.000 0.292 80 A C -0.381 177.262 177.584 0.098 0.000 1.066 80 A CA -0.243 51.861 52.037 0.111 0.000 0.676 80 A CB 1.705 20.591 19.000 -0.189 0.000 1.277 80 A HN 0.739 nan 8.150 nan 0.000 0.413 81 D N -0.244 120.232 120.400 0.126 0.000 2.454 81 D HA 0.409 5.054 4.640 0.008 0.000 0.219 81 D C 0.790 177.246 176.300 0.258 0.000 1.081 81 D CA 1.602 55.703 54.000 0.168 0.000 0.867 81 D CB 1.395 42.264 40.800 0.114 0.000 1.054 81 D HN 1.295 nan 8.370 nan 0.000 0.500 82 G N 0.534 109.497 108.800 0.272 0.000 2.362 82 G HA2 0.219 4.183 3.960 0.008 0.000 0.288 82 G HA3 0.219 4.183 3.960 0.008 0.000 0.288 82 G C -2.071 173.050 174.900 0.368 0.000 1.305 82 G CA -0.812 44.500 45.100 0.353 0.000 0.910 82 G HN 0.068 nan 8.290 nan 0.000 0.518 83 F N 0.585 120.646 119.950 0.185 0.000 2.601 83 F HA 0.835 5.366 4.527 0.008 0.000 0.309 83 F C -0.070 175.822 175.800 0.152 0.000 1.089 83 F CA 0.354 58.407 58.000 0.088 0.000 0.940 83 F CB 2.423 41.379 39.000 -0.073 0.000 1.273 83 F HN 1.186 nan 8.300 nan 0.000 0.450 84 T N 1.913 116.012 114.554 -0.757 0.000 2.883 84 T HA 0.630 4.984 4.350 0.008 0.000 0.296 84 T C -1.719 172.614 174.700 -0.612 0.000 1.117 84 T CA -0.645 61.170 62.100 -0.475 0.000 1.006 84 T CB 1.677 70.477 68.868 -0.114 0.000 1.191 84 T HN 0.737 nan 8.240 nan 0.000 0.508 85 F N 3.269 123.037 119.950 -0.303 0.000 2.458 85 F HA 0.764 5.295 4.527 0.007 0.000 0.336 85 F C -1.384 174.403 175.800 -0.022 0.000 1.114 85 F CA -1.771 56.076 58.000 -0.255 0.000 0.987 85 F CB 1.142 40.112 39.000 -0.051 0.000 1.130 85 F HN 0.772 nan 8.300 nan 0.000 0.458 86 F N 4.622 123.993 119.950 -0.965 0.000 2.629 86 F HA 0.848 5.380 4.527 0.008 0.000 0.316 86 F C -1.960 173.381 175.800 -0.766 0.000 1.081 86 F CA -1.670 55.928 58.000 -0.671 0.000 0.954 86 F CB 1.348 40.081 39.000 -0.445 0.000 1.337 86 F HN 0.266 nan 8.300 nan 0.000 0.474 87 I N 2.142 122.576 120.570 -0.226 0.000 2.468 87 I HA 0.765 4.940 4.170 0.008 0.000 0.285 87 I C -0.453 175.664 176.117 -0.000 0.000 1.039 87 I CA -0.594 60.575 61.300 -0.218 0.000 1.074 87 I CB 1.542 39.436 38.000 -0.176 0.000 1.228 87 I HN 1.039 nan 8.210 nan 0.000 0.436 88 A N 6.505 129.340 122.820 0.024 0.000 2.552 88 A HA 0.958 5.283 4.320 0.008 0.000 0.288 88 A C -2.839 174.746 177.584 0.002 0.000 1.193 88 A CA -1.514 50.546 52.037 0.038 0.000 0.713 88 A CB 0.792 19.839 19.000 0.077 0.000 1.305 88 A HN 0.417 nan 8.150 nan 0.000 0.424 89 P HA 0.220 nan 4.420 nan 0.000 0.268 89 P C 1.018 178.299 177.300 -0.032 0.000 1.208 89 P CA -0.265 62.823 63.100 -0.021 0.000 0.777 89 P CB 0.448 32.132 31.700 -0.027 0.000 0.875 90 V N 1.161 121.047 119.914 -0.046 0.000 2.380 90 V HA -0.206 3.918 4.120 0.008 0.000 0.251 90 V C 1.205 177.267 176.094 -0.054 0.000 1.063 90 V CA 2.364 64.630 62.300 -0.057 0.000 1.055 90 V CB -1.058 30.722 31.823 -0.071 0.000 0.657 90 V HN 0.708 nan 8.190 nan 0.000 0.455 91 D N -0.179 120.192 120.400 -0.049 0.000 3.072 91 D HA 0.047 4.692 4.640 0.008 0.000 0.250 91 D C 0.499 176.771 176.300 -0.047 0.000 1.304 91 D CA -0.017 53.954 54.000 -0.049 0.000 0.861 91 D CB 0.182 40.953 40.800 -0.049 0.000 1.062 91 D HN 0.332 nan 8.370 nan 0.000 0.481 92 T N -0.226 114.305 114.554 -0.039 0.000 2.889 92 T HA 0.309 4.663 4.350 0.008 0.000 0.291 92 T C -0.192 174.474 174.700 -0.056 0.000 0.995 92 T CA -0.554 61.516 62.100 -0.051 0.000 1.092 92 T CB 1.361 70.214 68.868 -0.025 0.000 0.954 92 T HN 0.378 nan 8.240 nan 0.000 0.506 93 K N 3.968 124.314 120.400 -0.090 0.000 2.350 93 K HA 0.666 4.990 4.320 0.008 0.000 0.241 93 K C -3.008 173.512 176.600 -0.135 0.000 0.994 93 K CA -2.350 53.886 56.287 -0.085 0.000 0.839 93 K CB 1.415 33.874 32.500 -0.069 0.000 1.244 93 K HN 0.265 nan 8.250 nan 0.000 0.443 94 P HA -0.034 nan 4.420 nan 0.000 0.262 94 P C -0.699 176.506 177.300 -0.159 0.000 1.182 94 P CA 0.072 63.082 63.100 -0.150 0.000 0.761 94 P CB 0.627 32.275 31.700 -0.086 0.000 0.795 95 Q N 1.110 120.784 119.800 -0.210 0.000 2.582 95 Q HA 0.263 4.607 4.340 0.008 0.000 0.173 95 Q C 0.272 176.189 176.000 -0.139 0.000 1.068 95 Q CA -0.190 55.498 55.803 -0.191 0.000 0.917 95 Q CB -0.517 28.069 28.738 -0.252 0.000 2.945 95 Q HN 0.308 nan 8.270 nan 0.000 0.448 96 T N 1.019 115.484 114.554 -0.149 0.000 2.946 96 T HA 0.263 4.617 4.350 0.008 0.000 0.311 96 T C 0.477 175.189 174.700 0.020 0.000 1.063 96 T CA 0.314 62.341 62.100 -0.120 0.000 1.139 96 T CB 0.277 68.931 68.868 -0.357 0.000 0.994 96 T HN 0.559 nan 8.240 nan 0.000 0.547 97 G N 0.654 109.489 108.800 0.057 0.000 2.574 97 G HA2 0.584 4.549 3.960 0.008 0.000 0.248 97 G HA3 0.584 4.549 3.960 0.008 0.000 0.248 97 G C 0.860 175.874 174.900 0.189 0.000 1.422 97 G CA -0.108 45.049 45.100 0.095 0.000 1.051 97 G HN 1.136 nan 8.290 nan 0.000 0.560 98 G N -0.659 108.217 108.800 0.126 0.000 2.611 98 G HA2 -0.016 3.949 3.960 0.008 0.000 0.301 98 G HA3 -0.016 3.949 3.960 0.008 0.000 0.301 98 G C 1.522 176.513 174.900 0.152 0.000 1.233 98 G CA 1.073 46.241 45.100 0.112 0.000 0.993 98 G HN 1.816 nan 8.290 nan 0.000 0.553 99 G N -1.225 107.675 108.800 0.167 0.000 2.535 99 G HA2 0.100 4.064 3.960 0.008 0.000 0.218 99 G HA3 0.100 4.064 3.960 0.008 0.000 0.218 99 G C 1.332 176.334 174.900 0.171 0.000 1.122 99 G CA 1.599 46.828 45.100 0.214 0.000 0.769 99 G HN 0.635 nan 8.290 nan 0.000 0.549 100 Y N -0.477 119.957 120.300 0.224 0.000 2.546 100 Y HA 0.312 4.867 4.550 0.007 0.000 0.287 100 Y C 1.620 177.562 175.900 0.070 0.000 1.158 100 Y CA -0.212 57.950 58.100 0.103 0.000 1.307 100 Y CB 0.165 38.641 38.460 0.027 0.000 1.036 100 Y HN 0.007 nan 8.280 nan 0.000 0.532 101 L N -0.564 120.766 121.223 0.178 0.000 4.429 101 L HA -0.346 3.998 4.340 0.008 0.000 0.422 101 L C 1.431 178.282 176.870 -0.032 0.000 1.149 101 L CA 0.678 55.570 54.840 0.086 0.000 0.972 101 L CB -2.091 40.025 42.059 0.096 0.000 2.059 101 L HN 0.486 nan 8.230 nan 0.000 0.870 102 G N -0.962 107.816 108.800 -0.037 0.000 2.166 102 G HA2 -0.308 3.657 3.960 0.008 0.000 0.260 102 G HA3 -0.308 3.657 3.960 0.008 0.000 0.260 102 G C 0.576 175.261 174.900 -0.357 0.000 0.986 102 G CA 0.870 45.879 45.100 -0.152 0.000 0.683 102 G HN 1.033 nan 8.290 nan 0.000 0.527 103 V N -4.947 114.706 119.914 -0.436 0.000 3.480 103 V HA 0.701 4.825 4.120 0.008 0.000 0.263 103 V C 0.771 176.278 176.094 -0.980 0.000 1.442 103 V CA 0.226 62.016 62.300 -0.849 0.000 1.053 103 V CB -0.226 30.923 31.823 -1.122 0.000 0.846 103 V HN 0.268 nan 8.190 nan 0.000 0.440 104 F N 0.751 120.616 119.950 -0.142 0.000 2.631 104 F HA 0.651 5.183 4.527 0.008 0.000 0.328 104 F C 0.942 176.665 175.800 -0.129 0.000 1.067 104 F CA -0.918 57.008 58.000 -0.122 0.000 0.969 104 F CB 1.642 40.580 39.000 -0.102 0.000 1.332 104 F HN -0.259 nan 8.300 nan 0.000 0.490 105 N N -0.280 118.427 118.700 0.012 0.000 2.159 105 N HA 0.104 4.848 4.740 0.008 0.000 0.217 105 N C -0.822 174.481 175.510 -0.345 0.000 1.223 105 N CA 0.252 53.127 53.050 -0.291 0.000 0.896 105 N CB 1.187 39.545 38.487 -0.214 0.000 1.064 105 N HN 0.574 nan 8.380 nan 0.000 0.518 106 S N -1.599 114.065 115.700 -0.060 0.000 2.587 106 S HA 0.629 5.104 4.470 0.008 0.000 0.269 106 S C 0.046 174.594 174.600 -0.087 0.000 1.154 106 S CA -0.382 57.825 58.200 0.012 0.000 0.824 106 S CB 1.421 64.594 63.200 -0.044 0.000 1.118 106 S HN -0.039 nan 8.310 nan 0.000 0.462 107 A N 0.070 122.815 122.820 -0.124 0.000 2.132 107 A HA 0.337 4.661 4.320 0.008 0.000 0.213 107 A C 0.759 178.289 177.584 -0.090 0.000 1.154 107 A CA 0.404 52.304 52.037 -0.228 0.000 0.753 107 A CB -0.515 18.432 19.000 -0.087 0.000 0.826 107 A HN 0.826 nan 8.150 nan 0.000 0.469 108 E N -0.685 119.497 120.200 -0.030 0.000 2.366 108 E HA 0.201 4.556 4.350 0.008 0.000 0.266 108 E C -1.040 175.565 176.600 0.008 0.000 1.051 108 E CA -0.692 55.718 56.400 0.017 0.000 0.884 108 E CB 0.322 30.040 29.700 0.030 0.000 1.006 108 E HN 0.388 nan 8.360 nan 0.000 0.417 109 Y N 3.514 123.781 120.300 -0.056 0.000 2.569 109 Y HA 0.016 4.571 4.550 0.008 0.000 0.332 109 Y C -0.472 175.408 175.900 -0.033 0.000 1.120 109 Y CA 0.343 58.408 58.100 -0.058 0.000 1.416 109 Y CB 0.554 38.986 38.460 -0.046 0.000 1.210 109 Y HN 0.362 nan 8.280 nan 0.000 0.528 110 D N 6.164 126.303 120.400 -0.435 0.000 2.454 110 D HA 0.108 4.752 4.640 0.008 0.000 0.247 110 D C 0.545 176.638 176.300 -0.345 0.000 1.129 110 D CA -0.601 53.253 54.000 -0.244 0.000 0.877 110 D CB 0.921 41.633 40.800 -0.146 0.000 1.082 110 D HN 0.764 nan 8.370 nan 0.000 0.537 111 K N 1.000 121.314 120.400 -0.144 0.000 2.211 111 K HA -0.181 4.143 4.320 0.008 0.000 0.204 111 K C 1.316 177.897 176.600 -0.033 0.000 1.047 111 K CA 1.747 58.019 56.287 -0.026 0.000 0.935 111 K CB -0.407 32.188 32.500 0.158 0.000 0.728 111 K HN 0.326 nan 8.250 nan 0.000 0.452 112 T N -2.060 112.472 114.554 -0.038 0.000 2.995 112 T HA -0.038 4.316 4.350 0.008 0.000 0.269 112 T C 1.776 176.450 174.700 -0.043 0.000 1.091 112 T CA 1.360 63.444 62.100 -0.027 0.000 1.128 112 T CB -0.558 68.295 68.868 -0.024 0.000 0.891 112 T HN 0.230 nan 8.240 nan 0.000 0.492 113 T N 1.951 116.465 114.554 -0.066 0.000 2.833 113 T HA -0.073 4.282 4.350 0.008 0.000 0.269 113 T C 0.900 175.574 174.700 -0.044 0.000 1.054 113 T CA 1.038 63.102 62.100 -0.060 0.000 1.135 113 T CB -0.531 68.326 68.868 -0.019 0.000 0.869 113 T HN 0.590 nan 8.240 nan 0.000 0.466 114 Q N 0.901 120.688 119.800 -0.021 0.000 2.434 114 Q HA -0.142 4.203 4.340 0.008 0.000 0.299 114 Q C -0.785 175.229 176.000 0.024 0.000 1.286 114 Q CA 0.313 56.127 55.803 0.017 0.000 0.872 114 Q CB -1.953 26.804 28.738 0.031 0.000 1.193 114 Q HN 0.408 nan 8.270 nan 0.000 0.466 115 T N -0.289 114.292 114.554 0.044 0.000 2.893 115 T HA 0.613 4.967 4.350 0.008 0.000 0.293 115 T C -0.423 174.389 174.700 0.186 0.000 1.027 115 T CA -0.546 61.583 62.100 0.048 0.000 0.988 115 T CB 2.344 71.121 68.868 -0.151 0.000 1.043 115 T HN 0.039 nan 8.240 nan 0.000 0.461 116 V N 2.112 122.117 119.914 0.150 0.000 2.540 116 V HA 0.919 5.044 4.120 0.008 0.000 0.302 116 V C -0.293 175.930 176.094 0.215 0.000 1.035 116 V CA -0.587 61.836 62.300 0.205 0.000 0.873 116 V CB 1.545 33.454 31.823 0.143 0.000 0.992 116 V HN 1.135 nan 8.190 nan 0.000 0.428 117 A N 3.926 126.923 122.820 0.294 0.000 2.539 117 A HA 0.891 5.215 4.320 0.008 0.000 0.296 117 A C -1.435 176.276 177.584 0.213 0.000 1.073 117 A CA -0.568 51.616 52.037 0.244 0.000 0.700 117 A CB 2.175 21.312 19.000 0.229 0.000 1.296 117 A HN 0.611 nan 8.150 nan 0.000 0.405 118 V N 2.421 122.454 119.914 0.198 0.000 2.357 118 V HA 0.398 4.523 4.120 0.008 0.000 0.284 118 V C 0.007 176.027 176.094 -0.124 0.000 1.018 118 V CA -0.325 62.008 62.300 0.055 0.000 0.841 118 V CB 1.037 32.946 31.823 0.143 0.000 0.991 118 V HN 0.998 nan 8.190 nan 0.000 0.437 119 E N 4.289 124.349 120.200 -0.234 0.000 2.222 119 E HA 0.639 4.994 4.350 0.008 0.000 0.272 119 E C -1.557 174.676 176.600 -0.612 0.000 0.982 119 E CA -0.700 55.560 56.400 -0.233 0.000 0.842 119 E CB 1.659 31.357 29.700 -0.004 0.000 1.144 119 E HN 0.423 nan 8.360 nan 0.000 0.397 120 F N 1.478 121.433 119.950 0.007 0.000 2.443 120 F HA 0.218 4.750 4.527 0.009 0.000 0.369 120 F C -0.358 175.575 175.800 0.222 0.000 1.090 120 F CA -0.979 56.981 58.000 -0.066 0.000 1.129 120 F CB 1.203 40.092 39.000 -0.185 0.000 1.367 120 F HN 0.428 nan 8.300 nan 0.000 0.465 121 D N 1.735 122.273 120.400 0.231 0.000 2.313 121 D HA 0.138 4.783 4.640 0.008 0.000 0.239 121 D C 1.027 177.487 176.300 0.267 0.000 1.142 121 D CA 0.093 54.176 54.000 0.139 0.000 0.847 121 D CB 1.449 42.061 40.800 -0.313 0.000 1.082 121 D HN 0.560 nan 8.370 nan 0.000 0.480 122 T N 0.850 115.615 114.554 0.351 0.000 3.069 122 T HA 0.199 4.554 4.350 0.008 0.000 0.252 122 T C 0.340 175.211 174.700 0.285 0.000 1.053 122 T CA -0.410 61.861 62.100 0.284 0.000 0.964 122 T CB -0.124 68.920 68.868 0.293 0.000 1.005 122 T HN 0.225 nan 8.240 nan 0.000 0.532 123 F N 2.056 122.091 119.950 0.142 0.000 2.539 123 F HA 0.535 5.067 4.527 0.007 0.000 0.318 123 F C -1.149 174.752 175.800 0.168 0.000 1.135 123 F CA -2.335 55.745 58.000 0.134 0.000 0.915 123 F CB 1.515 40.573 39.000 0.096 0.000 1.176 123 F HN 0.133 nan 8.300 nan 0.000 0.440 124 Y N 5.875 125.811 120.300 -0.606 0.000 2.531 124 Y HA 0.324 4.878 4.550 0.007 0.000 0.347 124 Y C -0.849 174.749 175.900 -0.504 0.000 1.024 124 Y CA -0.453 57.401 58.100 -0.410 0.000 1.306 124 Y CB 0.004 38.248 38.460 -0.360 0.000 1.149 124 Y HN 0.555 nan 8.280 nan 0.000 0.527 125 N N 5.322 123.577 118.700 -0.742 0.000 2.485 125 N HA 0.396 5.140 4.740 0.008 0.000 0.243 125 N C 0.696 175.395 175.510 -1.351 0.000 0.987 125 N CA 0.228 52.699 53.050 -0.965 0.000 0.940 125 N CB 1.522 39.308 38.487 -1.169 0.000 1.122 125 N HN 0.807 nan 8.380 nan 0.000 0.509 126 A N 2.382 124.419 122.820 -1.306 0.000 1.986 126 A HA -0.218 4.106 4.320 0.008 0.000 0.220 126 A C 2.162 179.439 177.584 -0.511 0.000 1.171 126 A CA 1.994 53.465 52.037 -0.943 0.000 0.640 126 A CB -0.639 18.076 19.000 -0.474 0.000 0.811 126 A HN 0.686 nan 8.150 nan 0.000 0.451 127 A N -1.753 120.725 122.820 -0.571 0.000 2.070 127 A HA 0.037 4.362 4.320 0.008 0.000 0.220 127 A C 1.591 179.174 177.584 -0.001 0.000 1.159 127 A CA 1.652 53.544 52.037 -0.241 0.000 0.656 127 A CB -0.656 18.276 19.000 -0.112 0.000 0.800 127 A HN 1.381 nan 8.150 nan 0.000 0.453 128 W N -3.039 118.212 121.300 -0.082 0.000 1.607 128 W HA 0.371 5.035 4.660 0.007 0.000 0.182 128 W C -0.914 175.595 176.519 -0.017 0.000 0.797 128 W CA -0.474 56.847 57.345 -0.040 0.000 0.869 128 W CB -0.048 29.384 29.460 -0.047 0.000 0.804 128 W HN -0.146 nan 8.180 nan 0.000 0.549 129 D N 3.242 123.577 120.400 -0.108 0.000 2.358 129 D HA 0.198 4.843 4.640 0.008 0.000 0.244 129 D C -2.122 174.244 176.300 0.111 0.000 1.163 129 D CA -1.243 52.815 54.000 0.098 0.000 0.945 129 D CB 0.403 41.292 40.800 0.148 0.000 1.152 129 D HN -0.264 nan 8.370 nan 0.000 0.451 130 P HA 0.001 nan 4.420 nan 0.000 0.262 130 P C 0.428 177.731 177.300 0.005 0.000 1.182 130 P CA 0.268 63.335 63.100 -0.056 0.000 0.761 130 P CB 0.450 32.033 31.700 -0.194 0.000 0.795 131 S N 2.319 118.019 115.700 0.000 0.000 2.440 131 S HA -0.170 4.305 4.470 0.008 0.000 0.238 131 S C 1.439 175.921 174.600 -0.196 0.000 1.010 131 S CA 1.501 59.671 58.200 -0.050 0.000 0.972 131 S CB -0.839 62.354 63.200 -0.013 0.000 0.774 131 S HN 0.675 nan 8.310 nan 0.000 0.501 132 N N 1.294 119.899 118.700 -0.158 0.000 2.573 132 N HA -0.089 4.656 4.740 0.008 0.000 0.187 132 N C 0.487 175.838 175.510 -0.266 0.000 1.107 132 N CA 0.451 53.402 53.050 -0.165 0.000 0.918 132 N CB -0.519 37.918 38.487 -0.084 0.000 0.966 132 N HN 0.339 nan 8.380 nan 0.000 0.448 133 R N -1.846 118.395 120.500 -0.433 0.000 3.994 133 R HA -0.133 4.212 4.340 0.008 0.000 0.403 133 R C -1.094 175.101 176.300 -0.174 0.000 1.126 133 R CA 1.128 56.865 56.100 -0.604 0.000 1.143 133 R CB -2.252 27.615 30.300 -0.721 0.000 1.695 133 R HN 0.351 nan 8.270 nan 0.000 0.555 134 D N 1.143 121.517 120.400 -0.044 0.000 2.362 134 D HA 0.123 4.768 4.640 0.008 0.000 0.242 134 D C 0.781 177.241 176.300 0.266 0.000 1.132 134 D CA 0.015 54.058 54.000 0.072 0.000 0.907 134 D CB 0.538 41.393 40.800 0.091 0.000 1.195 134 D HN 0.047 nan 8.370 nan 0.000 0.429 135 R N 1.340 121.952 120.500 0.187 0.000 2.679 135 R HA 0.272 4.617 4.340 0.008 0.000 0.269 135 R C 0.265 176.842 176.300 0.462 0.000 1.076 135 R CA -0.132 56.105 56.100 0.230 0.000 1.160 135 R CB 0.548 30.821 30.300 -0.045 0.000 1.054 135 R HN 0.657 nan 8.270 nan 0.000 0.507 136 H N -0.610 118.786 119.070 0.542 0.000 3.003 136 H HA 0.333 4.894 4.556 0.008 0.000 0.327 136 H C -1.008 174.545 175.328 0.375 0.000 1.353 136 H CA -0.879 55.455 56.048 0.476 0.000 1.142 136 H CB 0.761 30.680 29.762 0.261 0.000 1.864 136 H HN 0.352 nan 8.280 nan 0.000 0.529 137 I N 0.831 121.560 120.570 0.264 0.000 2.428 137 I HA 0.570 4.745 4.170 0.008 0.000 0.296 137 I C 0.614 176.746 176.117 0.025 0.000 0.985 137 I CA -0.188 61.047 61.300 -0.108 0.000 1.260 137 I CB 1.825 39.722 38.000 -0.172 0.000 1.389 137 I HN 0.785 nan 8.210 nan 0.000 0.484 138 G N 6.110 114.861 108.800 -0.082 0.000 2.696 138 G HA2 0.620 4.585 3.960 0.008 0.000 0.295 138 G HA3 0.620 4.585 3.960 0.008 0.000 0.295 138 G C -1.298 173.588 174.900 -0.023 0.000 1.398 138 G CA -0.426 44.694 45.100 0.033 0.000 0.920 138 G HN 0.283 nan 8.290 nan 0.000 0.492 139 I N 1.975 122.556 120.570 0.018 0.000 2.330 139 I HA 0.317 4.491 4.170 0.008 0.000 0.289 139 I C -1.007 175.125 176.117 0.026 0.000 1.001 139 I CA -0.673 60.650 61.300 0.038 0.000 1.193 139 I CB 1.447 39.480 38.000 0.055 0.000 1.345 139 I HN 0.311 nan 8.210 nan 0.000 0.461 140 D N 6.215 126.636 120.400 0.035 0.000 2.217 140 D HA 0.456 5.100 4.640 0.008 0.000 0.243 140 D C -0.408 175.874 176.300 -0.030 0.000 1.054 140 D CA -0.231 53.715 54.000 -0.089 0.000 0.838 140 D CB 2.905 43.608 40.800 -0.162 0.000 1.162 140 D HN 0.060 nan 8.370 nan 0.000 0.472 141 V N 3.526 123.362 119.914 -0.129 0.000 2.398 141 V HA 0.203 4.328 4.120 0.008 0.000 0.282 141 V C 0.027 176.027 176.094 -0.156 0.000 1.014 141 V CA -0.905 61.391 62.300 -0.008 0.000 0.838 141 V CB 0.762 32.648 31.823 0.104 0.000 1.018 141 V HN 0.543 nan 8.190 nan 0.000 0.432 142 N N 1.874 120.489 118.700 -0.142 0.000 2.725 142 N HA -0.184 4.560 4.740 0.008 0.000 0.249 142 N C -0.047 175.142 175.510 -0.535 0.000 1.103 142 N CA 1.604 54.470 53.050 -0.307 0.000 0.707 142 N CB -0.611 37.429 38.487 -0.745 0.000 1.043 142 N HN 0.919 nan 8.380 nan 0.000 0.553 143 S N -1.210 113.935 115.700 -0.924 0.000 2.586 143 S HA 0.428 4.902 4.470 0.008 0.000 0.277 143 S C 0.159 174.069 174.600 -1.149 0.000 1.131 143 S CA -0.727 57.012 58.200 -0.768 0.000 0.848 143 S CB 0.714 63.690 63.200 -0.374 0.000 1.091 143 S HN -0.011 nan 8.310 nan 0.000 0.453 144 I N 2.304 122.411 120.570 -0.771 0.000 3.251 144 I HA 0.359 4.533 4.170 0.008 0.000 0.277 144 I C 0.740 176.501 176.117 -0.594 0.000 1.268 144 I CA 0.686 61.573 61.300 -0.689 0.000 1.449 144 I CB -0.168 37.345 38.000 -0.811 0.000 1.083 144 I HN 0.498 nan 8.210 nan 0.000 0.464 145 K N 1.770 121.891 120.400 -0.464 0.000 2.250 145 K HA 0.224 4.549 4.320 0.008 0.000 0.280 145 K C -0.392 176.137 176.600 -0.119 0.000 1.098 145 K CA -0.045 56.139 56.287 -0.171 0.000 0.916 145 K CB 0.418 32.879 32.500 -0.066 0.000 1.209 145 K HN 0.099 nan 8.250 nan 0.000 0.461 146 S N 2.041 117.718 115.700 -0.039 0.000 2.558 146 S HA -0.057 4.417 4.470 0.008 0.000 0.288 146 S C 1.799 176.395 174.600 -0.008 0.000 1.318 146 S CA -0.232 57.953 58.200 -0.024 0.000 1.056 146 S CB 0.921 64.150 63.200 0.048 0.000 0.853 146 S HN 0.522 nan 8.310 nan 0.000 0.505 147 V N -0.536 119.374 119.914 -0.006 0.000 2.809 147 V HA 0.112 4.237 4.120 0.008 0.000 0.256 147 V C 0.597 176.702 176.094 0.017 0.000 1.080 147 V CA 1.098 63.405 62.300 0.010 0.000 1.102 147 V CB -0.806 31.030 31.823 0.022 0.000 0.705 147 V HN 0.714 nan 8.190 nan 0.000 0.475 148 N N -0.272 118.442 118.700 0.024 0.000 2.446 148 N HA 0.536 5.281 4.740 0.008 0.000 0.272 148 N C -0.879 174.655 175.510 0.040 0.000 1.127 148 N CA 0.427 53.494 53.050 0.027 0.000 0.896 148 N CB 2.374 40.878 38.487 0.027 0.000 1.658 148 N HN 0.579 nan 8.380 nan 0.000 0.483 149 T N -1.272 113.307 114.554 0.042 0.000 2.883 149 T HA 0.768 5.122 4.350 0.008 0.000 0.296 149 T C -1.029 173.720 174.700 0.081 0.000 1.117 149 T CA -0.708 61.436 62.100 0.073 0.000 1.006 149 T CB 2.383 71.272 68.868 0.034 0.000 1.191 149 T HN 0.471 nan 8.240 nan 0.000 0.508 150 K N 0.592 121.074 120.400 0.137 0.000 2.535 150 K HA 0.582 4.906 4.320 0.008 0.000 0.250 150 K C -0.402 176.344 176.600 0.244 0.000 0.948 150 K CA -0.394 55.981 56.287 0.148 0.000 0.796 150 K CB 2.250 34.824 32.500 0.123 0.000 1.216 150 K HN 0.822 nan 8.250 nan 0.000 0.432 151 S N 3.747 119.577 115.700 0.216 0.000 2.560 151 S HA 0.345 4.820 4.470 0.008 0.000 0.284 151 S C -1.076 173.744 174.600 0.368 0.000 1.327 151 S CA -0.128 58.233 58.200 0.269 0.000 1.055 151 S CB 0.105 63.402 63.200 0.162 0.000 0.868 151 S HN 0.559 nan 8.310 nan 0.000 0.506 152 W N 5.333 126.741 121.300 0.179 0.000 3.097 152 W HA 0.488 5.152 4.660 0.007 0.000 0.335 152 W C -1.293 175.335 176.519 0.181 0.000 1.114 152 W CA -0.986 56.476 57.345 0.194 0.000 1.231 152 W CB 0.902 30.509 29.460 0.246 0.000 1.388 152 W HN 0.682 nan 8.180 nan 0.000 0.485 153 K N 6.588 126.905 120.400 -0.139 0.000 2.263 153 K HA 0.369 4.694 4.320 0.008 0.000 0.282 153 K C -0.543 175.684 176.600 -0.622 0.000 1.089 153 K CA -0.713 55.377 56.287 -0.329 0.000 0.907 153 K CB 0.506 32.939 32.500 -0.111 0.000 1.148 153 K HN 0.644 nan 8.250 nan 0.000 0.470 154 L N 4.054 124.730 121.223 -0.913 0.000 2.455 154 L HA 0.056 4.401 4.340 0.008 0.000 0.272 154 L C -0.703 175.908 176.870 -0.431 0.000 1.174 154 L CA 0.908 55.291 54.840 -0.762 0.000 0.869 154 L CB 0.681 42.321 42.059 -0.697 0.000 1.130 154 L HN 0.644 nan 8.230 nan 0.000 0.474 155 Q N 4.524 124.061 119.800 -0.438 0.000 2.431 155 Q HA 0.299 4.643 4.340 0.008 0.000 0.249 155 Q C -0.678 175.139 176.000 -0.304 0.000 1.025 155 Q CA -0.334 55.141 55.803 -0.545 0.000 0.835 155 Q CB 0.481 28.577 28.738 -1.069 0.000 1.207 155 Q HN 0.734 nan 8.270 nan 0.000 0.490 156 N N 0.946 119.520 118.700 -0.210 0.000 2.365 156 N HA 0.007 4.751 4.740 0.008 0.000 0.265 156 N C 1.011 176.468 175.510 -0.088 0.000 1.288 156 N CA 0.873 53.855 53.050 -0.114 0.000 0.869 156 N CB 0.330 38.755 38.487 -0.103 0.000 1.071 156 N HN 0.903 nan 8.380 nan 0.000 0.480 157 G N 0.617 109.390 108.800 -0.043 0.000 2.189 157 G HA2 -0.291 3.673 3.960 0.008 0.000 0.267 157 G HA3 -0.291 3.673 3.960 0.008 0.000 0.267 157 G C -0.056 174.822 174.900 -0.036 0.000 0.975 157 G CA 0.071 45.153 45.100 -0.030 0.000 0.644 157 G HN 0.545 nan 8.290 nan 0.000 0.537 158 E N 0.898 121.063 120.200 -0.057 0.000 2.277 158 E HA 0.357 4.712 4.350 0.008 0.000 0.274 158 E C 0.340 176.975 176.600 0.059 0.000 1.022 158 E CA -0.438 55.946 56.400 -0.026 0.000 0.853 158 E CB 0.740 30.346 29.700 -0.157 0.000 1.086 158 E HN 0.579 nan 8.360 nan 0.000 0.397 159 E N 0.807 121.039 120.200 0.053 0.000 2.217 159 E HA 0.318 4.672 4.350 0.008 0.000 0.279 159 E C -0.682 175.884 176.600 -0.056 0.000 1.068 159 E CA -0.296 56.091 56.400 -0.021 0.000 0.882 159 E CB 0.885 30.577 29.700 -0.014 0.000 1.039 159 E HN 0.357 nan 8.360 nan 0.000 0.418 160 A N 4.392 126.996 122.820 -0.359 0.000 2.252 160 A HA 0.200 4.525 4.320 0.008 0.000 0.309 160 A C -0.165 177.165 177.584 -0.424 0.000 1.285 160 A CA -0.580 51.065 52.037 -0.653 0.000 0.900 160 A CB 0.135 18.401 19.000 -1.224 0.000 1.157 160 A HN 0.708 nan 8.150 nan 0.000 0.536 161 N N 2.374 120.886 118.700 -0.314 0.000 2.420 161 N HA 0.465 5.210 4.740 0.008 0.000 0.249 161 N C -0.920 174.425 175.510 -0.275 0.000 1.033 161 N CA -0.179 52.737 53.050 -0.223 0.000 0.944 161 N CB 0.741 39.137 38.487 -0.151 0.000 1.113 161 N HN 0.322 nan 8.380 nan 0.000 0.502 162 V N 3.408 123.088 119.914 -0.390 0.000 2.628 162 V HA 0.537 4.661 4.120 0.008 0.000 0.306 162 V C -0.336 175.427 176.094 -0.551 0.000 1.045 162 V CA -0.742 61.251 62.300 -0.511 0.000 0.905 162 V CB 1.821 33.133 31.823 -0.852 0.000 0.997 162 V HN 0.329 nan 8.190 nan 0.000 0.436 163 V N 5.309 125.019 119.914 -0.340 0.000 2.638 163 V HA 0.572 4.697 4.120 0.008 0.000 0.306 163 V C -0.669 175.323 176.094 -0.171 0.000 1.052 163 V CA -0.354 61.792 62.300 -0.257 0.000 0.885 163 V CB 1.940 33.667 31.823 -0.160 0.000 0.999 163 V HN 0.702 nan 8.190 nan 0.000 0.424 164 I N 3.678 124.158 120.570 -0.149 0.000 2.466 164 I HA 0.838 5.012 4.170 0.008 0.000 0.289 164 I C -0.029 176.062 176.117 -0.043 0.000 1.026 164 I CA -0.484 60.785 61.300 -0.052 0.000 1.078 164 I CB 2.056 40.053 38.000 -0.005 0.000 1.249 164 I HN 0.729 nan 8.210 nan 0.000 0.429 165 A N 5.749 128.528 122.820 -0.068 0.000 2.435 165 A HA 0.823 5.148 4.320 0.008 0.000 0.304 165 A C -1.729 175.707 177.584 -0.247 0.000 1.064 165 A CA -0.425 51.512 52.037 -0.167 0.000 0.727 165 A CB 1.594 20.512 19.000 -0.136 0.000 1.284 165 A HN 0.560 nan 8.150 nan 0.000 0.415 166 F N 2.363 121.887 119.950 -0.709 0.000 2.507 166 F HA 0.523 5.054 4.527 0.007 0.000 0.328 166 F C -0.450 175.114 175.800 -0.393 0.000 1.136 166 F CA -0.735 56.873 58.000 -0.654 0.000 0.930 166 F CB 1.672 39.969 39.000 -1.171 0.000 1.166 166 F HN 0.535 nan 8.300 nan 0.000 0.436 167 N N 4.579 122.736 118.700 -0.905 0.000 2.485 167 N HA 0.340 5.084 4.740 0.008 0.000 0.243 167 N C 0.431 175.472 175.510 -0.781 0.000 0.987 167 N CA 0.262 52.947 53.050 -0.608 0.000 0.940 167 N CB 1.746 39.999 38.487 -0.390 0.000 1.122 167 N HN 0.804 nan 8.380 nan 0.000 0.509 168 A N 3.390 125.975 122.820 -0.390 0.000 2.121 168 A HA 0.017 4.341 4.320 0.008 0.000 0.218 168 A C 1.908 179.419 177.584 -0.121 0.000 1.154 168 A CA 1.481 53.433 52.037 -0.141 0.000 0.679 168 A CB -0.349 18.732 19.000 0.133 0.000 0.795 168 A HN 0.701 nan 8.150 nan 0.000 0.458 169 A N -0.460 122.274 122.820 -0.144 0.000 2.014 169 A HA 0.015 4.340 4.320 0.008 0.000 0.218 169 A C 2.113 179.629 177.584 -0.115 0.000 1.163 169 A CA 2.103 54.081 52.037 -0.098 0.000 0.652 169 A CB -0.570 18.379 19.000 -0.085 0.000 0.808 169 A HN 0.755 nan 8.150 nan 0.000 0.449 170 T N -6.009 108.434 114.554 -0.185 0.000 3.043 170 T HA 0.177 4.532 4.350 0.008 0.000 0.272 170 T C 0.470 175.057 174.700 -0.188 0.000 0.990 170 T CA 0.381 62.383 62.100 -0.163 0.000 0.897 170 T CB -0.001 68.771 68.868 -0.159 0.000 1.111 170 T HN 0.273 nan 8.240 nan 0.000 0.529 171 N N 0.505 119.020 118.700 -0.307 0.000 2.741 171 N HA -0.115 4.629 4.740 0.008 0.000 0.250 171 N C -0.596 174.761 175.510 -0.255 0.000 1.115 171 N CA 0.535 53.444 53.050 -0.235 0.000 0.724 171 N CB -1.871 36.637 38.487 0.035 0.000 1.090 171 N HN 0.489 nan 8.380 nan 0.000 0.558 172 V N 1.197 120.846 119.914 -0.442 0.000 2.432 172 V HA 0.364 4.488 4.120 0.008 0.000 0.275 172 V C 0.491 176.446 176.094 -0.231 0.000 1.043 172 V CA -0.718 61.437 62.300 -0.242 0.000 0.925 172 V CB 1.614 33.325 31.823 -0.186 0.000 0.985 172 V HN 0.176 nan 8.190 nan 0.000 0.466 173 L N 5.738 126.976 121.223 0.025 0.000 2.265 173 L HA 0.601 4.946 4.340 0.008 0.000 0.289 173 L C 0.209 177.102 176.870 0.039 0.000 1.033 173 L CA 0.765 55.681 54.840 0.127 0.000 0.814 173 L CB 1.520 43.739 42.059 0.266 0.000 1.203 173 L HN 0.698 nan 8.230 nan 0.000 0.423 174 T N 4.150 118.701 114.554 -0.004 0.000 2.855 174 T HA 0.736 5.090 4.350 0.008 0.000 0.281 174 T C -0.887 173.816 174.700 0.004 0.000 1.007 174 T CA -0.403 61.690 62.100 -0.013 0.000 1.009 174 T CB 1.646 70.485 68.868 -0.048 0.000 0.983 174 T HN 0.331 nan 8.240 nan 0.000 0.455 175 V N 2.082 122.001 119.914 0.009 0.000 2.789 175 V HA 0.806 4.930 4.120 0.008 0.000 0.311 175 V C -0.363 175.736 176.094 0.008 0.000 1.073 175 V CA -0.792 61.520 62.300 0.020 0.000 0.921 175 V CB 2.096 33.941 31.823 0.036 0.000 1.009 175 V HN 0.884 nan 8.190 nan 0.000 0.426 176 S N 4.196 119.892 115.700 -0.007 0.000 2.541 176 S HA 0.851 5.326 4.470 0.008 0.000 0.280 176 S C -1.569 173.009 174.600 -0.038 0.000 1.112 176 S CA -0.518 57.669 58.200 -0.021 0.000 0.925 176 S CB 1.616 64.788 63.200 -0.046 0.000 1.067 176 S HN 0.808 nan 8.310 nan 0.000 0.479 177 L N 4.130 125.330 121.223 -0.039 0.000 2.436 177 L HA 0.827 5.172 4.340 0.008 0.000 0.268 177 L C -0.835 175.950 176.870 -0.142 0.000 0.974 177 L CA -0.119 54.650 54.840 -0.117 0.000 0.826 177 L CB 2.184 44.179 42.059 -0.107 0.000 1.291 177 L HN 0.928 nan 8.230 nan 0.000 0.406 178 T N -0.048 114.378 114.554 -0.213 0.000 2.893 178 T HA 0.596 4.951 4.350 0.008 0.000 0.293 178 T C -1.154 173.417 174.700 -0.215 0.000 1.027 178 T CA -0.549 61.464 62.100 -0.145 0.000 0.988 178 T CB 1.443 70.271 68.868 -0.067 0.000 1.043 178 T HN 0.349 nan 8.240 nan 0.000 0.461 179 Y N 2.000 122.309 120.300 0.014 0.000 2.468 179 Y HA 0.484 5.038 4.550 0.007 0.000 0.342 179 Y C -1.481 174.415 175.900 -0.007 0.000 1.021 179 Y CA -2.210 55.889 58.100 -0.003 0.000 1.079 179 Y CB 1.721 40.195 38.460 0.023 0.000 1.226 179 Y HN 0.480 nan 8.280 nan 0.000 0.460 180 P HA -0.095 nan 4.420 nan 0.000 0.218 180 P C -0.550 176.791 177.300 0.068 0.000 1.148 180 P CA 1.325 64.474 63.100 0.081 0.000 0.822 180 P CB 0.377 32.109 31.700 0.054 0.000 0.784 181 N N 0.364 119.107 118.700 0.072 0.000 2.469 181 N HA 0.519 5.263 4.740 0.008 0.000 0.253 181 N C 0.313 175.856 175.510 0.055 0.000 0.970 181 N CA 0.243 53.314 53.050 0.036 0.000 0.940 181 N CB 1.245 39.726 38.487 -0.010 0.000 1.128 181 N HN 0.158 nan 8.380 nan 0.000 0.503 182 S N 0.000 115.733 115.700 0.055 0.000 2.498 182 S HA 0.000 4.475 4.470 0.008 0.000 0.327 182 S CA 0.000 nan 58.200 nan 0.000 1.107 182 S CB 0.000 nan 63.200 nan 0.000 0.593 182 S HN 0.000 nan 8.310 nan 0.000 0.517