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 1len_1_C DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FSPDQQNLIF QGDGYTTKGK LTLTKAVKST VGRALYSTPI DATA SEQUENCE HIWDRDTGNV ANFVTSFTFV IDAPSSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKEYD KTSQTVAVEF DTFYNAAWDP SNKERHIGID VNSIKSVNTK DATA SEQUENCE SWNLQNGERA NVVIAFNAAT NVLTVTLTYP N 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 0.000 174.727 174.700 0.046 0.000 1.109 1 T CA 0.000 62.120 62.100 0.033 0.000 1.349 1 T CB 0.000 68.886 68.868 0.030 0.000 0.612 2 E N 1.687 121.918 120.200 0.052 0.000 2.313 2 E HA 0.552 4.887 4.350 -0.025 0.000 0.280 2 E C -0.940 175.704 176.600 0.072 0.000 0.898 2 E CA -0.572 55.871 56.400 0.072 0.000 0.803 2 E CB 1.213 30.980 29.700 0.112 0.000 1.286 2 E HN 0.781 nan 8.360 nan 0.000 0.401 3 T N 0.275 114.870 114.554 0.067 0.000 2.930 3 T HA 0.731 5.066 4.350 -0.025 0.000 0.290 3 T C -0.387 174.357 174.700 0.074 0.000 1.052 3 T CA -0.542 61.598 62.100 0.067 0.000 1.017 3 T CB 2.069 70.968 68.868 0.052 0.000 1.137 3 T HN 0.197 nan 8.240 nan 0.000 0.511 4 T N 1.410 116.008 114.554 0.073 0.000 3.105 4 T HA 0.673 5.007 4.350 -0.025 0.000 0.321 4 T C -1.291 173.438 174.700 0.048 0.000 1.135 4 T CA -0.650 61.504 62.100 0.089 0.000 1.053 4 T CB 1.679 70.621 68.868 0.125 0.000 1.133 4 T HN 0.875 nan 8.240 nan 0.000 0.463 5 S N 2.349 118.080 115.700 0.051 0.000 2.564 5 S HA 0.942 5.396 4.470 -0.025 0.000 0.274 5 S C -1.491 173.148 174.600 0.065 0.000 1.124 5 S CA -0.966 57.214 58.200 -0.034 0.000 0.869 5 S CB 1.649 64.833 63.200 -0.027 0.000 1.105 5 S HN 0.783 nan 8.310 nan 0.000 0.472 6 F N -0.976 118.923 119.950 -0.084 0.000 2.703 6 F HA 0.833 5.347 4.527 -0.023 0.000 0.308 6 F C -1.126 174.617 175.800 -0.094 0.000 1.126 6 F CA -0.862 57.080 58.000 -0.096 0.000 0.959 6 F CB 1.011 39.910 39.000 -0.170 0.000 1.297 6 F HN 0.636 nan 8.300 nan 0.000 0.441 7 S N 3.338 119.202 115.700 0.274 0.000 2.614 7 S HA 0.796 5.251 4.470 -0.025 0.000 0.275 7 S C -1.637 173.036 174.600 0.121 0.000 1.161 7 S CA -0.609 57.674 58.200 0.139 0.000 0.969 7 S CB 1.047 64.260 63.200 0.021 0.000 1.059 7 S HN 0.850 nan 8.310 nan 0.000 0.482 8 I N 4.183 124.791 120.570 0.064 0.000 2.420 8 I HA 0.294 4.448 4.170 -0.025 0.000 0.282 8 I C 1.185 177.171 176.117 -0.219 0.000 1.019 8 I CA -0.703 60.492 61.300 -0.177 0.000 1.130 8 I CB 2.098 39.837 38.000 -0.435 0.000 1.262 8 I HN 0.940 nan 8.210 nan 0.000 0.454 9 T N 1.621 116.088 114.554 -0.146 0.000 3.107 9 T HA 0.141 4.476 4.350 -0.025 0.000 0.249 9 T C 0.361 175.022 174.700 -0.065 0.000 1.096 9 T CA 0.040 62.103 62.100 -0.063 0.000 1.012 9 T CB -0.056 68.805 68.868 -0.012 0.000 0.977 9 T HN 0.673 nan 8.240 nan 0.000 0.527 10 K N 0.286 120.566 120.400 -0.201 0.000 2.575 10 K HA 0.453 4.758 4.320 -0.025 0.000 0.255 10 K C -1.835 174.660 176.600 -0.176 0.000 0.953 10 K CA -0.900 55.339 56.287 -0.080 0.000 0.840 10 K CB 0.525 33.039 32.500 0.023 0.000 1.303 10 K HN -0.039 nan 8.250 nan 0.000 0.438 11 F N 1.847 121.832 119.950 0.059 0.000 2.427 11 F HA 0.291 4.802 4.527 -0.027 0.000 0.352 11 F C 0.677 176.508 175.800 0.050 0.000 1.100 11 F CA -0.147 57.893 58.000 0.066 0.000 1.191 11 F CB 1.590 40.637 39.000 0.079 0.000 1.128 11 F HN 0.446 nan 8.300 nan 0.000 0.533 12 S N 4.697 120.514 115.700 0.195 0.000 2.601 12 S HA 0.189 4.644 4.470 -0.025 0.000 0.271 12 S C -1.506 173.177 174.600 0.140 0.000 1.305 12 S CA -0.940 57.336 58.200 0.127 0.000 1.022 12 S CB 1.120 64.374 63.200 0.090 0.000 0.940 12 S HN 0.405 nan 8.310 nan 0.000 0.525 13 P HA 0.045 nan 4.420 nan 0.000 0.225 13 P C -0.052 177.287 177.300 0.065 0.000 1.156 13 P CA 0.944 64.084 63.100 0.066 0.000 0.787 13 P CB 0.075 31.806 31.700 0.050 0.000 0.802 14 D N -0.185 120.265 120.400 0.083 0.000 2.517 14 D HA 0.120 4.745 4.640 -0.025 0.000 0.301 14 D C -0.455 175.918 176.300 0.121 0.000 1.202 14 D CA -0.403 53.652 54.000 0.090 0.000 0.910 14 D CB -0.258 40.577 40.800 0.058 0.000 1.021 14 D HN -0.297 nan 8.370 nan 0.000 0.499 15 Q N 1.910 121.832 119.800 0.203 0.000 2.553 15 Q HA 0.144 4.469 4.340 -0.025 0.000 0.221 15 Q C 0.960 177.054 176.000 0.156 0.000 1.219 15 Q CA 0.073 56.001 55.803 0.209 0.000 0.955 15 Q CB 0.510 29.469 28.738 0.367 0.000 1.399 15 Q HN 0.384 nan 8.270 nan 0.000 0.551 16 Q N 1.238 121.080 119.800 0.070 0.000 2.226 16 Q HA -0.148 4.176 4.340 -0.025 0.000 0.204 16 Q C 0.474 176.437 176.000 -0.061 0.000 0.975 16 Q CA 1.341 57.154 55.803 0.016 0.000 0.866 16 Q CB 0.150 28.890 28.738 0.002 0.000 0.915 16 Q HN 0.666 nan 8.270 nan 0.000 0.440 17 N N -0.102 118.538 118.700 -0.101 0.000 2.362 17 N HA 0.051 4.776 4.740 -0.025 0.000 0.204 17 N C -0.416 174.907 175.510 -0.313 0.000 1.166 17 N CA 0.191 53.095 53.050 -0.243 0.000 0.831 17 N CB 0.124 38.460 38.487 -0.253 0.000 1.008 17 N HN 0.009 nan 8.380 nan 0.000 0.472 18 L N 0.324 121.404 121.223 -0.238 0.000 2.354 18 L HA 0.568 4.893 4.340 -0.025 0.000 0.264 18 L C -0.562 176.041 176.870 -0.445 0.000 1.008 18 L CA -0.924 53.685 54.840 -0.385 0.000 0.819 18 L CB 2.250 44.003 42.059 -0.511 0.000 1.339 18 L HN -0.001 nan 8.230 nan 0.000 0.420 19 I N 2.256 122.545 120.570 -0.469 0.000 2.362 19 I HA 0.356 4.511 4.170 -0.025 0.000 0.289 19 I C -1.063 174.818 176.117 -0.393 0.000 0.994 19 I CA -0.373 60.743 61.300 -0.306 0.000 1.158 19 I CB 1.029 38.919 38.000 -0.182 0.000 1.315 19 I HN 0.288 nan 8.210 nan 0.000 0.451 20 F N 4.501 124.454 119.950 0.006 0.000 2.443 20 F HA 0.521 5.032 4.527 -0.026 0.000 0.335 20 F C 0.278 176.088 175.800 0.018 0.000 1.104 20 F CA -0.420 57.594 58.000 0.024 0.000 1.013 20 F CB 1.430 40.456 39.000 0.044 0.000 1.136 20 F HN 0.376 nan 8.300 nan 0.000 0.470 21 Q N 1.058 120.977 119.800 0.199 0.000 2.423 21 Q HA 0.621 4.946 4.340 -0.025 0.000 0.278 21 Q C 0.332 176.396 176.000 0.107 0.000 1.097 21 Q CA -0.642 55.226 55.803 0.109 0.000 0.809 21 Q CB 2.632 31.402 28.738 0.053 0.000 1.391 21 Q HN 0.910 nan 8.270 nan 0.000 0.428 22 G N 1.813 110.652 108.800 0.065 0.000 2.566 22 G HA2 -0.316 3.629 3.960 -0.025 0.000 0.280 22 G HA3 -0.316 3.629 3.960 -0.025 0.000 0.280 22 G C -0.143 174.798 174.900 0.069 0.000 1.225 22 G CA 0.352 45.484 45.100 0.054 0.000 0.966 22 G HN 0.730 nan 8.290 nan 0.000 0.560 23 D N 1.934 122.380 120.400 0.077 0.000 2.319 23 D HA 0.369 4.994 4.640 -0.025 0.000 0.230 23 D C 1.423 177.835 176.300 0.186 0.000 1.094 23 D CA 1.001 55.048 54.000 0.079 0.000 0.856 23 D CB -0.479 40.371 40.800 0.084 0.000 0.915 23 D HN 0.754 nan 8.370 nan 0.000 0.517 24 G N 0.520 109.449 108.800 0.214 0.000 2.491 24 G HA2 0.374 4.319 3.960 -0.025 0.000 0.242 24 G HA3 0.374 4.319 3.960 -0.025 0.000 0.242 24 G C -0.537 174.489 174.900 0.210 0.000 1.266 24 G CA -0.086 45.195 45.100 0.302 0.000 0.844 24 G HN 0.147 nan 8.290 nan 0.000 0.571 25 Y N -1.547 118.624 120.300 -0.215 0.000 2.702 25 Y HA 0.669 5.203 4.550 -0.027 0.000 0.336 25 Y C -0.368 175.299 175.900 -0.388 0.000 1.203 25 Y CA -1.407 56.328 58.100 -0.609 0.000 1.072 25 Y CB 0.461 38.700 38.460 -0.368 0.000 1.327 25 Y HN 0.771 nan 8.280 nan 0.000 0.456 26 T N -0.222 114.050 114.554 -0.470 0.000 2.824 26 T HA 0.718 5.053 4.350 -0.025 0.000 0.280 26 T C -0.649 173.910 174.700 -0.235 0.000 0.995 26 T CA -0.549 61.385 62.100 -0.278 0.000 1.009 26 T CB 1.656 70.529 68.868 0.009 0.000 0.955 26 T HN 0.959 nan 8.240 nan 0.000 0.452 27 T N 1.778 116.184 114.554 -0.246 0.000 3.041 27 T HA 0.367 4.702 4.350 -0.025 0.000 0.321 27 T C -0.848 173.818 174.700 -0.057 0.000 1.184 27 T CA -0.845 61.180 62.100 -0.126 0.000 1.050 27 T CB 0.668 69.411 68.868 -0.209 0.000 1.159 27 T HN 0.819 nan 8.240 nan 0.000 0.469 28 K N 2.504 122.907 120.400 0.005 0.000 3.071 28 K HA -0.257 4.047 4.320 -0.025 0.000 0.262 28 K C 0.897 177.530 176.600 0.055 0.000 0.977 28 K CA 0.975 57.279 56.287 0.028 0.000 0.721 28 K CB -1.703 30.808 32.500 0.018 0.000 1.293 28 K HN 1.374 nan 8.250 nan 0.000 0.475 29 G N -0.259 108.597 108.800 0.094 0.000 2.179 29 G HA2 -0.350 3.595 3.960 -0.025 0.000 0.260 29 G HA3 -0.350 3.595 3.960 -0.025 0.000 0.260 29 G C -0.136 174.911 174.900 0.245 0.000 0.977 29 G CA 0.981 46.176 45.100 0.159 0.000 0.641 29 G HN 0.449 nan 8.290 nan 0.000 0.533 30 K N -0.839 119.631 120.400 0.116 0.000 2.395 30 K HA 0.791 5.096 4.320 -0.025 0.000 0.247 30 K C -1.070 175.368 176.600 -0.271 0.000 0.973 30 K CA -1.309 54.968 56.287 -0.016 0.000 0.828 30 K CB 2.441 34.911 32.500 -0.050 0.000 1.272 30 K HN 0.199 nan 8.250 nan 0.000 0.439 31 L N 1.167 122.058 121.223 -0.553 0.000 2.265 31 L HA 0.327 4.652 4.340 -0.025 0.000 0.289 31 L C -1.075 175.601 176.870 -0.323 0.000 1.033 31 L CA 0.370 54.880 54.840 -0.550 0.000 0.814 31 L CB 1.351 42.898 42.059 -0.853 0.000 1.203 31 L HN 0.622 nan 8.230 nan 0.000 0.423 32 T N 6.658 120.992 114.554 -0.365 0.000 2.743 32 T HA 0.352 4.687 4.350 -0.025 0.000 0.292 32 T C 1.385 176.061 174.700 -0.039 0.000 0.972 32 T CA -0.268 61.683 62.100 -0.248 0.000 0.967 32 T CB 0.937 69.526 68.868 -0.465 0.000 0.926 32 T HN 0.573 nan 8.240 nan 0.000 0.459 33 L N 2.502 123.766 121.223 0.068 0.000 2.127 33 L HA 0.173 4.497 4.340 -0.025 0.000 0.203 33 L C 1.548 178.514 176.870 0.160 0.000 1.080 33 L CA 0.527 55.454 54.840 0.146 0.000 0.768 33 L CB 0.039 42.209 42.059 0.186 0.000 0.924 33 L HN 0.675 nan 8.230 nan 0.000 0.444 34 T N -2.384 112.258 114.554 0.148 0.000 2.916 34 T HA 0.429 4.763 4.350 -0.025 0.000 0.305 34 T C -0.696 174.083 174.700 0.133 0.000 1.119 34 T CA -1.021 61.163 62.100 0.140 0.000 1.008 34 T CB 2.394 71.335 68.868 0.121 0.000 1.129 34 T HN -0.058 nan 8.240 nan 0.000 0.480 35 K N 1.214 121.693 120.400 0.131 0.000 2.240 35 K HA 0.717 5.022 4.320 -0.025 0.000 0.237 35 K C 0.336 176.985 176.600 0.082 0.000 1.027 35 K CA -1.100 55.255 56.287 0.113 0.000 0.937 35 K CB 0.789 33.357 32.500 0.114 0.000 1.171 35 K HN 0.728 nan 8.250 nan 0.000 0.479 36 A N 1.386 124.247 122.820 0.068 0.000 3.026 36 A HA 0.221 4.525 4.320 -0.025 0.000 0.272 36 A C -0.453 177.159 177.584 0.047 0.000 1.782 36 A CA -0.095 51.977 52.037 0.058 0.000 1.451 36 A CB -0.727 18.304 19.000 0.051 0.000 1.081 36 A HN 0.321 nan 8.150 nan 0.000 0.611 37 V N 1.655 121.597 119.914 0.046 0.000 2.876 37 V HA 0.344 4.449 4.120 -0.025 0.000 0.312 37 V C 0.003 176.114 176.094 0.028 0.000 1.085 37 V CA -1.055 61.264 62.300 0.033 0.000 0.945 37 V CB 2.108 33.948 31.823 0.028 0.000 1.017 37 V HN 0.755 nan 8.190 nan 0.000 0.428 38 K N 2.098 122.509 120.400 0.018 0.000 2.276 38 K HA 0.239 4.544 4.320 -0.025 0.000 0.259 38 K C 0.553 177.160 176.600 0.011 0.000 1.001 38 K CA 0.572 56.865 56.287 0.010 0.000 0.927 38 K CB 0.574 33.077 32.500 0.005 0.000 0.969 38 K HN 0.890 nan 8.250 nan 0.000 0.490 39 S N 0.616 116.318 115.700 0.004 0.000 3.280 39 S HA -0.188 4.267 4.470 -0.025 0.000 0.349 39 S C -0.006 174.605 174.600 0.017 0.000 0.936 39 S CA 1.021 59.226 58.200 0.008 0.000 1.301 39 S CB -1.098 62.106 63.200 0.006 0.000 0.907 39 S HN 0.741 nan 8.310 nan 0.000 0.516 40 T N -0.671 113.899 114.554 0.027 0.000 2.887 40 T HA 0.776 5.111 4.350 -0.025 0.000 0.292 40 T C -0.918 173.807 174.700 0.043 0.000 1.087 40 T CA -0.101 62.018 62.100 0.032 0.000 1.009 40 T CB 2.062 70.951 68.868 0.035 0.000 1.203 40 T HN 0.721 nan 8.240 nan 0.000 0.518 41 V N 0.651 120.591 119.914 0.043 0.000 2.971 41 V HA 0.963 5.067 4.120 -0.025 0.000 0.309 41 V C -0.563 175.567 176.094 0.061 0.000 1.130 41 V CA 0.228 62.556 62.300 0.047 0.000 0.964 41 V CB 1.708 33.545 31.823 0.023 0.000 1.029 41 V HN 1.293 nan 8.190 nan 0.000 0.427 42 G N 5.322 114.169 108.800 0.078 0.000 2.719 42 G HA2 0.781 4.726 3.960 -0.025 0.000 0.298 42 G HA3 0.781 4.726 3.960 -0.025 0.000 0.298 42 G C -1.553 173.410 174.900 0.105 0.000 1.411 42 G CA -0.929 44.236 45.100 0.108 0.000 0.991 42 G HN 0.871 nan 8.290 nan 0.000 0.509 43 R N -0.000 120.569 120.500 0.116 0.000 2.771 43 R HA 0.820 5.145 4.340 -0.025 0.000 0.274 43 R C -1.136 175.234 176.300 0.117 0.000 0.987 43 R CA -1.066 55.102 56.100 0.113 0.000 0.908 43 R CB 2.665 33.021 30.300 0.094 0.000 1.213 43 R HN 0.783 nan 8.270 nan 0.000 0.468 44 A N 2.896 125.743 122.820 0.046 0.000 2.375 44 A HA 0.596 4.901 4.320 -0.025 0.000 0.295 44 A C -0.892 176.587 177.584 -0.176 0.000 1.066 44 A CA -0.774 51.190 52.037 -0.121 0.000 0.722 44 A CB 0.925 19.858 19.000 -0.111 0.000 1.206 44 A HN 0.571 nan 8.150 nan 0.000 0.435 45 L N 1.370 122.453 121.223 -0.234 0.000 2.334 45 L HA 0.506 4.830 4.340 -0.025 0.000 0.273 45 L C -0.329 176.434 176.870 -0.178 0.000 1.013 45 L CA -1.059 53.657 54.840 -0.206 0.000 0.816 45 L CB 1.243 43.201 42.059 -0.169 0.000 1.278 45 L HN 0.730 nan 8.230 nan 0.000 0.431 46 Y N 1.243 121.389 120.300 -0.258 0.000 2.526 46 Y HA -0.019 4.521 4.550 -0.017 0.000 0.330 46 Y C 1.571 177.333 175.900 -0.229 0.000 1.156 46 Y CA 0.154 58.090 58.100 -0.273 0.000 1.419 46 Y CB 1.418 39.732 38.460 -0.243 0.000 1.250 46 Y HN 0.782 nan 8.280 nan 0.000 0.540 47 S N 1.510 116.807 115.700 -0.671 0.000 2.428 47 S HA -0.042 4.412 4.470 -0.025 0.000 0.230 47 S C 0.574 174.903 174.600 -0.451 0.000 1.014 47 S CA 0.688 58.603 58.200 -0.475 0.000 0.957 47 S CB -0.847 62.122 63.200 -0.384 0.000 0.784 47 S HN 0.681 nan 8.310 nan 0.000 0.499 48 T N 4.530 118.721 114.554 -0.605 0.000 2.888 48 T HA 0.381 4.716 4.350 -0.025 0.000 0.301 48 T C -2.530 172.129 174.700 -0.069 0.000 1.001 48 T CA -0.863 61.092 62.100 -0.242 0.000 1.147 48 T CB 0.557 69.374 68.868 -0.084 0.000 0.931 48 T HN 0.236 nan 8.240 nan 0.000 0.541 49 P HA 0.409 nan 4.420 nan 0.000 0.275 49 P C -0.604 176.697 177.300 0.001 0.000 1.227 49 P CA -0.427 62.646 63.100 -0.045 0.000 0.781 49 P CB 0.482 32.134 31.700 -0.079 0.000 0.906 50 I N 1.564 122.144 120.570 0.016 0.000 2.441 50 I HA 0.225 4.380 4.170 -0.025 0.000 0.295 50 I C 0.618 176.784 176.117 0.081 0.000 0.994 50 I CA -0.578 60.756 61.300 0.057 0.000 1.144 50 I CB 1.073 39.098 38.000 0.043 0.000 1.314 50 I HN 0.375 nan 8.210 nan 0.000 0.445 51 H N 5.504 124.566 119.070 -0.012 0.000 3.004 51 H HA 0.178 4.722 4.556 -0.020 0.000 0.267 51 H C 0.711 176.049 175.328 0.016 0.000 1.165 51 H CA -0.324 55.706 56.048 -0.030 0.000 1.450 51 H CB 0.964 30.714 29.762 -0.021 0.000 1.488 51 H HN 0.593 nan 8.280 nan 0.000 0.478 52 I N 5.955 126.617 120.570 0.153 0.000 2.400 52 I HA -0.038 4.117 4.170 -0.025 0.000 0.248 52 I C 0.052 176.318 176.117 0.247 0.000 1.109 52 I CA 0.571 61.972 61.300 0.168 0.000 1.425 52 I CB 0.269 38.367 38.000 0.162 0.000 1.094 52 I HN 0.551 nan 8.210 nan 0.000 0.425 53 W N -0.853 120.436 121.300 -0.018 0.000 3.137 53 W HA 0.464 5.112 4.660 -0.020 0.000 0.324 53 W C -1.746 174.701 176.519 -0.121 0.000 1.253 53 W CA -1.200 56.113 57.345 -0.053 0.000 1.183 53 W CB 0.471 29.939 29.460 0.013 0.000 1.424 53 W HN -0.199 nan 8.180 nan 0.000 0.566 54 D N 1.848 122.282 120.400 0.057 0.000 2.440 54 D HA 0.306 4.930 4.640 -0.025 0.000 0.239 54 D C 1.057 177.410 176.300 0.089 0.000 1.084 54 D CA -0.426 53.509 54.000 -0.109 0.000 0.843 54 D CB 1.828 42.572 40.800 -0.095 0.000 1.097 54 D HN 0.480 nan 8.370 nan 0.000 0.531 55 R N 2.430 122.877 120.500 -0.089 0.000 2.105 55 R HA -0.162 4.163 4.340 -0.025 0.000 0.239 55 R C 0.688 177.086 176.300 0.164 0.000 1.135 55 R CA 1.802 57.991 56.100 0.149 0.000 0.967 55 R CB 0.205 30.502 30.300 -0.005 0.000 0.861 55 R HN 0.464 nan 8.270 nan 0.000 0.442 56 D N -1.365 119.086 120.400 0.084 0.000 2.087 56 D HA -0.152 4.472 4.640 -0.025 0.000 0.192 56 D C 1.848 178.194 176.300 0.077 0.000 0.993 56 D CA 2.261 56.301 54.000 0.067 0.000 0.828 56 D CB -0.096 40.730 40.800 0.043 0.000 0.968 56 D HN 0.406 nan 8.370 nan 0.000 0.448 57 T N -4.300 110.302 114.554 0.080 0.000 3.037 57 T HA 0.335 4.670 4.350 -0.025 0.000 0.251 57 T C 1.721 176.482 174.700 0.101 0.000 1.079 57 T CA 0.636 62.781 62.100 0.074 0.000 1.067 57 T CB 0.630 69.530 68.868 0.052 0.000 0.948 57 T HN 0.245 nan 8.240 nan 0.000 0.496 58 G N 1.754 110.653 108.800 0.165 0.000 2.179 58 G HA2 -0.246 3.699 3.960 -0.025 0.000 0.260 58 G HA3 -0.246 3.699 3.960 -0.025 0.000 0.260 58 G C -0.061 174.932 174.900 0.155 0.000 0.977 58 G CA -0.117 45.085 45.100 0.171 0.000 0.641 58 G HN 0.605 nan 8.290 nan 0.000 0.533 59 N N -0.044 118.742 118.700 0.144 0.000 2.525 59 N HA 0.492 5.216 4.740 -0.025 0.000 0.271 59 N C 0.175 175.798 175.510 0.187 0.000 1.194 59 N CA 0.180 53.301 53.050 0.119 0.000 0.964 59 N CB 1.729 40.256 38.487 0.067 0.000 1.126 59 N HN 0.205 nan 8.380 nan 0.000 0.452 60 V N 0.568 120.587 119.914 0.174 0.000 2.680 60 V HA 0.623 4.728 4.120 -0.025 0.000 0.309 60 V C 0.298 176.528 176.094 0.228 0.000 1.052 60 V CA -1.188 61.256 62.300 0.241 0.000 0.908 60 V CB 1.586 33.551 31.823 0.237 0.000 1.001 60 V HN 0.763 nan 8.190 nan 0.000 0.431 61 A N 3.414 126.389 122.820 0.259 0.000 2.351 61 A HA 0.513 4.818 4.320 -0.025 0.000 0.257 61 A C 0.084 177.878 177.584 0.350 0.000 1.087 61 A CA -0.313 51.877 52.037 0.255 0.000 0.798 61 A CB -0.092 19.060 19.000 0.253 0.000 1.033 61 A HN 0.938 nan 8.150 nan 0.000 0.488 62 N N -0.123 118.726 118.700 0.249 0.000 2.498 62 N HA 0.647 5.371 4.740 -0.025 0.000 0.287 62 N C -0.815 174.857 175.510 0.269 0.000 1.097 62 N CA -0.029 53.134 53.050 0.189 0.000 0.973 62 N CB 1.072 39.602 38.487 0.072 0.000 1.153 62 N HN 0.628 nan 8.380 nan 0.000 0.472 63 F N -0.569 119.483 119.950 0.169 0.000 2.686 63 F HA 0.764 5.278 4.527 -0.023 0.000 0.311 63 F C -1.641 174.197 175.800 0.063 0.000 1.128 63 F CA -1.167 56.889 58.000 0.094 0.000 0.946 63 F CB 0.803 39.861 39.000 0.098 0.000 1.336 63 F HN 0.196 nan 8.300 nan 0.000 0.457 64 V N 0.789 120.897 119.914 0.323 0.000 2.851 64 V HA 0.750 4.855 4.120 -0.025 0.000 0.307 64 V C -1.612 174.545 176.094 0.105 0.000 1.129 64 V CA 0.119 62.512 62.300 0.155 0.000 0.932 64 V CB 1.997 33.832 31.823 0.021 0.000 1.024 64 V HN 1.288 nan 8.190 nan 0.000 0.426 65 T N 4.160 118.740 114.554 0.042 0.000 2.876 65 T HA 0.696 5.031 4.350 -0.025 0.000 0.289 65 T C -1.102 173.562 174.700 -0.061 0.000 1.014 65 T CA -0.150 61.908 62.100 -0.071 0.000 0.986 65 T CB 1.660 70.402 68.868 -0.209 0.000 1.021 65 T HN 0.993 nan 8.240 nan 0.000 0.458 66 S N 2.869 118.557 115.700 -0.020 0.000 2.526 66 S HA 0.915 5.370 4.470 -0.025 0.000 0.293 66 S C -1.501 173.173 174.600 0.124 0.000 1.092 66 S CA -0.675 57.499 58.200 -0.043 0.000 0.980 66 S CB 0.348 63.515 63.200 -0.055 0.000 1.048 66 S HN 0.619 nan 8.310 nan 0.000 0.483 67 F N -0.124 119.835 119.950 0.015 0.000 2.693 67 F HA 0.684 5.196 4.527 -0.024 0.000 0.309 67 F C -0.810 175.063 175.800 0.122 0.000 1.129 67 F CA -0.842 57.211 58.000 0.090 0.000 0.948 67 F CB 1.193 40.271 39.000 0.130 0.000 1.315 67 F HN 0.298 nan 8.300 nan 0.000 0.447 68 T N 2.967 117.747 114.554 0.377 0.000 2.807 68 T HA 0.695 5.029 4.350 -0.025 0.000 0.279 68 T C -1.297 173.621 174.700 0.363 0.000 0.993 68 T CA -0.394 61.853 62.100 0.244 0.000 0.970 68 T CB 1.011 69.963 68.868 0.140 0.000 0.950 68 T HN 0.669 nan 8.240 nan 0.000 0.441 69 F N 1.540 121.497 119.950 0.011 0.000 2.629 69 F HA 0.925 5.437 4.527 -0.025 0.000 0.316 69 F C -1.750 173.973 175.800 -0.128 0.000 1.081 69 F CA -1.368 56.562 58.000 -0.118 0.000 0.954 69 F CB 0.989 39.758 39.000 -0.386 0.000 1.337 69 F HN 0.290 nan 8.300 nan 0.000 0.474 70 V N 2.986 122.799 119.914 -0.169 0.000 2.760 70 V HA 0.467 4.571 4.120 -0.025 0.000 0.309 70 V C -0.648 175.409 176.094 -0.062 0.000 1.077 70 V CA -0.742 61.437 62.300 -0.202 0.000 0.910 70 V CB 2.051 33.822 31.823 -0.086 0.000 1.008 70 V HN 0.771 nan 8.190 nan 0.000 0.424 71 I N 3.179 123.725 120.570 -0.039 0.000 2.339 71 I HA 0.409 4.564 4.170 -0.025 0.000 0.290 71 I C -0.809 175.338 176.117 0.051 0.000 0.994 71 I CA -0.147 61.202 61.300 0.082 0.000 1.191 71 I CB 1.577 39.696 38.000 0.198 0.000 1.343 71 I HN 0.624 nan 8.210 nan 0.000 0.458 72 D N 6.039 126.471 120.400 0.053 0.000 2.461 72 D HA 0.595 5.220 4.640 -0.025 0.000 0.240 72 D C -0.596 175.735 176.300 0.051 0.000 1.094 72 D CA -0.082 53.941 54.000 0.038 0.000 0.868 72 D CB 1.068 41.884 40.800 0.025 0.000 1.062 72 D HN 0.600 nan 8.370 nan 0.000 0.530 73 A N 3.872 126.723 122.820 0.052 0.000 2.330 73 A HA 0.623 4.928 4.320 -0.025 0.000 0.329 73 A C -1.663 175.951 177.584 0.050 0.000 1.135 73 A CA -1.346 50.729 52.037 0.062 0.000 0.817 73 A CB 0.968 20.014 19.000 0.078 0.000 1.269 73 A HN 0.438 nan 8.150 nan 0.000 0.469 74 P HA -0.092 nan 4.420 nan 0.000 0.216 74 P C 0.403 177.729 177.300 0.044 0.000 1.153 74 P CA 2.107 65.234 63.100 0.044 0.000 0.858 74 P CB 0.124 31.854 31.700 0.050 0.000 0.789 75 S N -4.191 111.548 115.700 0.065 0.000 2.611 75 S HA 0.291 4.745 4.470 -0.025 0.000 0.268 75 S C 0.795 175.470 174.600 0.125 0.000 1.156 75 S CA 0.010 58.255 58.200 0.075 0.000 0.817 75 S CB 0.773 64.013 63.200 0.067 0.000 1.122 75 S HN 0.009 nan 8.310 nan 0.000 0.466 76 S N -0.217 115.582 115.700 0.164 0.000 2.507 76 S HA -0.002 4.453 4.470 -0.025 0.000 0.235 76 S C 0.631 175.464 174.600 0.388 0.000 0.988 76 S CA 0.630 58.965 58.200 0.225 0.000 0.944 76 S CB -0.746 62.607 63.200 0.255 0.000 0.762 76 S HN 0.732 nan 8.310 nan 0.000 0.526 77 Y N 1.342 121.653 120.300 0.019 0.000 2.467 77 Y HA 0.460 4.995 4.550 -0.025 0.000 0.250 77 Y C 0.706 176.647 175.900 0.068 0.000 1.155 77 Y CA -1.030 57.091 58.100 0.035 0.000 1.249 77 Y CB 0.222 38.696 38.460 0.023 0.000 1.146 77 Y HN 0.350 nan 8.280 nan 0.000 0.524 78 N N 1.028 119.858 118.700 0.216 0.000 2.762 78 N HA 0.397 5.121 4.740 -0.025 0.000 0.252 78 N C -1.961 173.630 175.510 0.135 0.000 1.269 78 N CA -0.120 53.026 53.050 0.159 0.000 0.799 78 N CB 0.454 39.014 38.487 0.123 0.000 1.173 78 N HN -0.145 nan 8.380 nan 0.000 0.516 79 V N 0.171 120.181 119.914 0.160 0.000 2.891 79 V HA 1.007 5.112 4.120 -0.025 0.000 0.304 79 V C -0.492 175.723 176.094 0.202 0.000 1.171 79 V CA -1.046 61.345 62.300 0.152 0.000 0.943 79 V CB 0.938 32.842 31.823 0.135 0.000 1.037 79 V HN 0.644 nan 8.190 nan 0.000 0.427 80 A N 1.813 124.719 122.820 0.142 0.000 2.597 80 A HA 0.744 5.049 4.320 -0.025 0.000 0.292 80 A C -0.436 177.208 177.584 0.100 0.000 1.057 80 A CA -0.242 51.858 52.037 0.106 0.000 0.674 80 A CB 1.848 20.723 19.000 -0.209 0.000 1.278 80 A HN 0.692 nan 8.150 nan 0.000 0.416 81 D N -0.356 120.120 120.400 0.125 0.000 2.422 81 D HA 0.412 5.036 4.640 -0.025 0.000 0.218 81 D C 0.843 177.300 176.300 0.262 0.000 1.047 81 D CA 1.821 55.920 54.000 0.166 0.000 0.885 81 D CB 1.288 42.161 40.800 0.121 0.000 1.035 81 D HN 1.330 nan 8.370 nan 0.000 0.502 82 G N 0.203 109.166 108.800 0.273 0.000 2.362 82 G HA2 0.222 4.167 3.960 -0.025 0.000 0.288 82 G HA3 0.222 4.167 3.960 -0.025 0.000 0.288 82 G C -2.051 173.087 174.900 0.397 0.000 1.305 82 G CA -0.755 44.564 45.100 0.365 0.000 0.910 82 G HN 0.065 nan 8.290 nan 0.000 0.518 83 F N 0.740 120.833 119.950 0.239 0.000 2.601 83 F HA 0.839 5.351 4.527 -0.025 0.000 0.309 83 F C -0.027 175.904 175.800 0.218 0.000 1.089 83 F CA 0.296 58.395 58.000 0.166 0.000 0.940 83 F CB 2.430 41.482 39.000 0.086 0.000 1.273 83 F HN 1.143 nan 8.300 nan 0.000 0.450 84 T N 1.919 116.133 114.554 -0.566 0.000 2.883 84 T HA 0.588 4.923 4.350 -0.025 0.000 0.296 84 T C -1.636 172.783 174.700 -0.468 0.000 1.117 84 T CA -0.632 61.273 62.100 -0.325 0.000 1.006 84 T CB 1.618 70.435 68.868 -0.084 0.000 1.191 84 T HN 0.682 nan 8.240 nan 0.000 0.508 85 F N 3.765 123.569 119.950 -0.242 0.000 2.411 85 F HA 0.707 5.219 4.527 -0.026 0.000 0.352 85 F C -1.308 174.496 175.800 0.006 0.000 1.123 85 F CA -1.731 56.155 58.000 -0.190 0.000 1.044 85 F CB 0.607 39.588 39.000 -0.032 0.000 1.135 85 F HN 0.726 nan 8.300 nan 0.000 0.461 86 F N 5.008 124.353 119.950 -1.009 0.000 2.629 86 F HA 0.814 5.325 4.527 -0.026 0.000 0.316 86 F C -1.872 173.464 175.800 -0.774 0.000 1.081 86 F CA -1.839 55.755 58.000 -0.677 0.000 0.954 86 F CB 1.154 39.893 39.000 -0.434 0.000 1.337 86 F HN 0.197 nan 8.300 nan 0.000 0.474 87 I N 2.242 122.613 120.570 -0.332 0.000 2.418 87 I HA 0.800 4.954 4.170 -0.025 0.000 0.287 87 I C -0.326 175.775 176.117 -0.026 0.000 1.008 87 I CA -0.687 60.459 61.300 -0.257 0.000 1.104 87 I CB 1.388 39.280 38.000 -0.181 0.000 1.264 87 I HN 1.014 nan 8.210 nan 0.000 0.438 88 A N 6.550 129.357 122.820 -0.021 0.000 2.583 88 A HA 0.929 5.234 4.320 -0.025 0.000 0.289 88 A C -2.855 174.729 177.584 -0.001 0.000 1.151 88 A CA -1.389 50.671 52.037 0.038 0.000 0.695 88 A CB 0.891 19.976 19.000 0.142 0.000 1.290 88 A HN 0.438 nan 8.150 nan 0.000 0.419 89 P HA 0.266 nan 4.420 nan 0.000 0.270 89 P C 1.050 178.334 177.300 -0.027 0.000 1.223 89 P CA -0.353 62.740 63.100 -0.012 0.000 0.785 89 P CB 0.466 32.158 31.700 -0.012 0.000 0.923 90 V N 1.198 121.089 119.914 -0.040 0.000 2.380 90 V HA -0.258 3.847 4.120 -0.025 0.000 0.251 90 V C 1.042 177.107 176.094 -0.049 0.000 1.063 90 V CA 2.583 64.852 62.300 -0.053 0.000 1.055 90 V CB -1.413 30.372 31.823 -0.062 0.000 0.657 90 V HN 0.724 nan 8.190 nan 0.000 0.455 91 D N -1.455 118.920 120.400 -0.042 0.000 2.395 91 D HA 0.076 4.701 4.640 -0.025 0.000 0.226 91 D C 0.737 177.014 176.300 -0.038 0.000 1.146 91 D CA 0.038 54.013 54.000 -0.041 0.000 0.830 91 D CB -0.301 40.475 40.800 -0.039 0.000 0.958 91 D HN 0.231 nan 8.370 nan 0.000 0.501 92 T N 0.252 114.788 114.554 -0.031 0.000 2.905 92 T HA 0.057 4.392 4.350 -0.025 0.000 0.299 92 T C -0.048 174.627 174.700 -0.041 0.000 1.024 92 T CA 0.176 62.256 62.100 -0.033 0.000 1.151 92 T CB 0.307 69.181 68.868 0.011 0.000 0.987 92 T HN -0.049 nan 8.240 nan 0.000 0.535 93 K N 4.757 125.116 120.400 -0.069 0.000 2.281 93 K HA 0.621 4.926 4.320 -0.025 0.000 0.242 93 K C -2.554 173.980 176.600 -0.110 0.000 0.971 93 K CA -2.297 53.949 56.287 -0.069 0.000 0.834 93 K CB 1.413 33.875 32.500 -0.064 0.000 1.181 93 K HN 0.288 nan 8.250 nan 0.000 0.435 94 P HA 0.029 nan 4.420 nan 0.000 0.266 94 P C -0.511 176.699 177.300 -0.150 0.000 1.195 94 P CA -0.020 62.999 63.100 -0.136 0.000 0.768 94 P CB 0.676 32.329 31.700 -0.079 0.000 0.838 95 Q N 0.593 120.275 119.800 -0.197 0.000 2.915 95 Q HA 0.306 4.630 4.340 -0.025 0.000 0.186 95 Q C 0.086 176.005 176.000 -0.136 0.000 1.106 95 Q CA -0.220 55.476 55.803 -0.178 0.000 0.700 95 Q CB -0.533 28.067 28.738 -0.229 0.000 4.029 95 Q HN 0.299 nan 8.270 nan 0.000 0.362 96 T N 1.211 115.678 114.554 -0.146 0.000 2.916 96 T HA 0.322 4.657 4.350 -0.025 0.000 0.303 96 T C 0.474 175.190 174.700 0.026 0.000 1.025 96 T CA 0.169 62.206 62.100 -0.105 0.000 1.142 96 T CB 0.432 69.122 68.868 -0.298 0.000 0.947 96 T HN 0.545 nan 8.240 nan 0.000 0.544 97 G N 0.908 109.742 108.800 0.057 0.000 2.504 97 G HA2 0.559 4.503 3.960 -0.025 0.000 0.257 97 G HA3 0.559 4.503 3.960 -0.025 0.000 0.257 97 G C 0.833 175.838 174.900 0.174 0.000 1.451 97 G CA -0.105 45.047 45.100 0.087 0.000 1.059 97 G HN 1.155 nan 8.290 nan 0.000 0.550 98 G N -0.867 108.006 108.800 0.122 0.000 2.574 98 G HA2 0.037 3.982 3.960 -0.025 0.000 0.286 98 G HA3 0.037 3.982 3.960 -0.025 0.000 0.286 98 G C 1.483 176.477 174.900 0.156 0.000 1.212 98 G CA 0.956 46.130 45.100 0.122 0.000 0.979 98 G HN 1.804 nan 8.290 nan 0.000 0.557 99 G N -1.334 107.573 108.800 0.178 0.000 2.535 99 G HA2 0.062 4.006 3.960 -0.025 0.000 0.218 99 G HA3 0.062 4.006 3.960 -0.025 0.000 0.218 99 G C 1.331 176.309 174.900 0.130 0.000 1.122 99 G CA 1.682 46.920 45.100 0.230 0.000 0.769 99 G HN 0.630 nan 8.290 nan 0.000 0.549 100 Y N -0.363 120.050 120.300 0.188 0.000 2.529 100 Y HA 0.323 4.858 4.550 -0.025 0.000 0.290 100 Y C 1.597 177.513 175.900 0.026 0.000 1.177 100 Y CA -0.298 57.832 58.100 0.050 0.000 1.305 100 Y CB 0.079 38.535 38.460 -0.007 0.000 1.047 100 Y HN 0.009 nan 8.280 nan 0.000 0.522 101 L N -0.499 120.813 121.223 0.149 0.000 4.367 101 L HA -0.370 3.955 4.340 -0.025 0.000 0.424 101 L C 1.472 178.313 176.870 -0.048 0.000 1.152 101 L CA 0.783 55.660 54.840 0.063 0.000 0.974 101 L CB -2.017 40.076 42.059 0.057 0.000 2.012 101 L HN 0.499 nan 8.230 nan 0.000 0.922 102 G N -1.224 107.544 108.800 -0.054 0.000 2.162 102 G HA2 -0.308 3.637 3.960 -0.025 0.000 0.260 102 G HA3 -0.308 3.637 3.960 -0.025 0.000 0.260 102 G C 0.571 175.262 174.900 -0.348 0.000 0.976 102 G CA 0.733 45.739 45.100 -0.156 0.000 0.655 102 G HN 1.037 nan 8.290 nan 0.000 0.533 103 V N -4.915 114.728 119.914 -0.453 0.000 3.473 103 V HA 0.757 4.861 4.120 -0.025 0.000 0.253 103 V C 0.809 176.367 176.094 -0.893 0.000 1.340 103 V CA 0.421 62.217 62.300 -0.840 0.000 1.103 103 V CB -0.149 30.966 31.823 -1.180 0.000 0.881 103 V HN 0.291 nan 8.190 nan 0.000 0.451 104 F N 0.811 120.675 119.950 -0.144 0.000 2.654 104 F HA 0.599 5.112 4.527 -0.024 0.000 0.334 104 F C 0.673 176.368 175.800 -0.176 0.000 1.078 104 F CA -1.055 56.864 58.000 -0.134 0.000 0.986 104 F CB 1.657 40.597 39.000 -0.100 0.000 1.362 104 F HN -0.217 nan 8.300 nan 0.000 0.498 105 N N -0.912 117.766 118.700 -0.037 0.000 2.160 105 N HA 0.246 4.971 4.740 -0.025 0.000 0.226 105 N C -0.958 174.300 175.510 -0.421 0.000 1.256 105 N CA 0.039 52.855 53.050 -0.391 0.000 0.890 105 N CB 1.185 39.526 38.487 -0.243 0.000 1.116 105 N HN 0.366 nan 8.380 nan 0.000 0.517 106 S N -0.392 115.250 115.700 -0.096 0.000 2.587 106 S HA 0.201 4.655 4.470 -0.025 0.000 0.269 106 S C -0.571 174.018 174.600 -0.017 0.000 1.154 106 S CA -0.722 57.489 58.200 0.018 0.000 0.824 106 S CB 0.873 64.046 63.200 -0.044 0.000 1.118 106 S HN 0.238 nan 8.310 nan 0.000 0.462 107 K N 0.789 121.171 120.400 -0.029 0.000 2.393 107 K HA 0.304 4.608 4.320 -0.025 0.000 0.193 107 K C 0.015 176.576 176.600 -0.065 0.000 1.026 107 K CA 0.083 56.278 56.287 -0.152 0.000 1.064 107 K CB 0.059 32.544 32.500 -0.026 0.000 0.833 107 K HN 0.406 nan 8.250 nan 0.000 0.521 108 E N 1.198 121.387 120.200 -0.018 0.000 2.313 108 E HA -0.006 4.329 4.350 -0.025 0.000 0.272 108 E C -1.044 175.560 176.600 0.007 0.000 1.038 108 E CA -0.919 55.494 56.400 0.021 0.000 0.863 108 E CB 0.618 30.340 29.700 0.037 0.000 1.060 108 E HN 0.127 nan 8.360 nan 0.000 0.402 109 Y N 2.072 122.331 120.300 -0.067 0.000 2.713 109 Y HA -0.060 4.475 4.550 -0.025 0.000 0.341 109 Y C -0.076 175.798 175.900 -0.043 0.000 1.167 109 Y CA 0.458 58.516 58.100 -0.070 0.000 1.503 109 Y CB 0.262 38.690 38.460 -0.054 0.000 1.199 109 Y HN 0.288 nan 8.280 nan 0.000 0.525 110 D N 6.686 126.887 120.400 -0.331 0.000 2.477 110 D HA 0.065 4.689 4.640 -0.025 0.000 0.239 110 D C 0.768 176.889 176.300 -0.297 0.000 1.102 110 D CA -0.463 53.417 54.000 -0.200 0.000 0.901 110 D CB 0.680 41.396 40.800 -0.139 0.000 1.026 110 D HN 0.713 nan 8.370 nan 0.000 0.515 111 K N 1.842 122.170 120.400 -0.120 0.000 2.360 111 K HA -0.133 4.172 4.320 -0.025 0.000 0.201 111 K C 1.097 177.675 176.600 -0.036 0.000 1.046 111 K CA 1.336 57.595 56.287 -0.045 0.000 0.945 111 K CB -0.452 32.143 32.500 0.159 0.000 0.750 111 K HN 0.340 nan 8.250 nan 0.000 0.464 112 T N -1.670 112.863 114.554 -0.035 0.000 3.085 112 T HA -0.053 4.282 4.350 -0.025 0.000 0.263 112 T C 2.072 176.753 174.700 -0.033 0.000 1.127 112 T CA 1.085 63.173 62.100 -0.021 0.000 1.103 112 T CB -0.009 68.849 68.868 -0.018 0.000 0.921 112 T HN 0.323 nan 8.240 nan 0.000 0.510 113 S N 1.680 117.348 115.700 -0.052 0.000 2.368 113 S HA -0.154 4.301 4.470 -0.025 0.000 0.224 113 S C 1.270 175.859 174.600 -0.018 0.000 1.029 113 S CA 1.315 59.497 58.200 -0.031 0.000 0.988 113 S CB -0.796 62.417 63.200 0.021 0.000 0.838 113 S HN 0.719 nan 8.310 nan 0.000 0.462 114 Q N 0.872 120.665 119.800 -0.012 0.000 2.434 114 Q HA -0.127 4.198 4.340 -0.025 0.000 0.299 114 Q C -0.837 175.184 176.000 0.034 0.000 1.286 114 Q CA 0.855 56.669 55.803 0.020 0.000 0.872 114 Q CB -2.451 26.306 28.738 0.032 0.000 1.193 114 Q HN 0.527 nan 8.270 nan 0.000 0.466 115 T N -0.216 114.375 114.554 0.061 0.000 2.861 115 T HA 0.596 4.931 4.350 -0.025 0.000 0.287 115 T C -0.354 174.459 174.700 0.189 0.000 1.003 115 T CA -0.593 61.553 62.100 0.076 0.000 0.977 115 T CB 2.248 71.072 68.868 -0.074 0.000 0.996 115 T HN 0.043 nan 8.240 nan 0.000 0.448 116 V N 2.344 122.346 119.914 0.146 0.000 2.448 116 V HA 0.863 4.967 4.120 -0.025 0.000 0.295 116 V C -0.187 176.025 176.094 0.197 0.000 1.025 116 V CA -0.633 61.776 62.300 0.182 0.000 0.859 116 V CB 1.403 33.301 31.823 0.124 0.000 0.988 116 V HN 1.118 nan 8.190 nan 0.000 0.431 117 A N 4.277 127.253 122.820 0.260 0.000 2.435 117 A HA 0.865 5.170 4.320 -0.025 0.000 0.304 117 A C -1.154 176.536 177.584 0.178 0.000 1.064 117 A CA -0.570 51.591 52.037 0.206 0.000 0.727 117 A CB 2.092 21.208 19.000 0.194 0.000 1.284 117 A HN 0.602 nan 8.150 nan 0.000 0.415 118 V N 3.051 123.066 119.914 0.168 0.000 2.311 118 V HA 0.336 4.441 4.120 -0.025 0.000 0.275 118 V C 0.066 176.085 176.094 -0.124 0.000 1.022 118 V CA -0.265 62.061 62.300 0.043 0.000 0.830 118 V CB 0.705 32.612 31.823 0.140 0.000 1.012 118 V HN 0.998 nan 8.190 nan 0.000 0.452 119 E N 4.297 124.367 120.200 -0.216 0.000 2.222 119 E HA 0.647 4.982 4.350 -0.025 0.000 0.272 119 E C -1.489 174.791 176.600 -0.534 0.000 0.982 119 E CA -0.747 55.540 56.400 -0.188 0.000 0.842 119 E CB 1.662 31.367 29.700 0.009 0.000 1.144 119 E HN 0.407 nan 8.360 nan 0.000 0.397 120 F N 1.378 121.339 119.950 0.018 0.000 2.451 120 F HA 0.220 4.731 4.527 -0.026 0.000 0.367 120 F C -0.390 175.535 175.800 0.209 0.000 1.100 120 F CA -1.009 56.954 58.000 -0.061 0.000 1.171 120 F CB 1.081 40.037 39.000 -0.074 0.000 1.405 120 F HN 0.427 nan 8.300 nan 0.000 0.482 121 D N 1.554 122.066 120.400 0.187 0.000 2.313 121 D HA 0.137 4.762 4.640 -0.025 0.000 0.239 121 D C 1.066 177.516 176.300 0.249 0.000 1.142 121 D CA 0.058 54.126 54.000 0.113 0.000 0.847 121 D CB 1.408 42.066 40.800 -0.237 0.000 1.082 121 D HN 0.535 nan 8.370 nan 0.000 0.480 122 T N 0.887 115.651 114.554 0.351 0.000 3.069 122 T HA 0.203 4.538 4.350 -0.025 0.000 0.252 122 T C 0.332 175.209 174.700 0.294 0.000 1.053 122 T CA -0.404 61.877 62.100 0.301 0.000 0.964 122 T CB -0.159 68.897 68.868 0.313 0.000 1.005 122 T HN 0.223 nan 8.240 nan 0.000 0.532 123 F N 1.960 121.999 119.950 0.149 0.000 2.539 123 F HA 0.551 5.063 4.527 -0.025 0.000 0.318 123 F C -1.194 174.705 175.800 0.166 0.000 1.135 123 F CA -2.301 55.778 58.000 0.131 0.000 0.915 123 F CB 1.592 40.652 39.000 0.100 0.000 1.176 123 F HN 0.148 nan 8.300 nan 0.000 0.440 124 Y N 5.828 125.787 120.300 -0.570 0.000 2.436 124 Y HA 0.366 4.900 4.550 -0.025 0.000 0.343 124 Y C -0.874 174.749 175.900 -0.461 0.000 1.008 124 Y CA -0.277 57.599 58.100 -0.372 0.000 1.241 124 Y CB 0.249 38.505 38.460 -0.339 0.000 1.153 124 Y HN 0.578 nan 8.280 nan 0.000 0.521 125 N N 5.361 123.547 118.700 -0.857 0.000 2.546 125 N HA 0.382 5.106 4.740 -0.025 0.000 0.238 125 N C 0.647 175.300 175.510 -1.430 0.000 0.984 125 N CA 0.204 52.653 53.050 -1.002 0.000 0.935 125 N CB 1.584 39.341 38.487 -1.217 0.000 1.122 125 N HN 0.838 nan 8.380 nan 0.000 0.510 126 A N 2.429 124.510 122.820 -1.232 0.000 1.958 126 A HA -0.275 4.030 4.320 -0.025 0.000 0.221 126 A C 2.192 179.449 177.584 -0.545 0.000 1.178 126 A CA 2.236 53.778 52.037 -0.826 0.000 0.642 126 A CB -0.774 18.049 19.000 -0.294 0.000 0.816 126 A HN 0.684 nan 8.150 nan 0.000 0.453 127 A N -1.918 120.553 122.820 -0.582 0.000 2.070 127 A HA 0.026 4.331 4.320 -0.025 0.000 0.220 127 A C 1.597 179.120 177.584 -0.102 0.000 1.159 127 A CA 1.685 53.549 52.037 -0.288 0.000 0.656 127 A CB -0.669 18.238 19.000 -0.155 0.000 0.800 127 A HN 1.400 nan 8.150 nan 0.000 0.453 128 W N -3.116 118.095 121.300 -0.148 0.000 1.320 128 W HA 0.413 5.058 4.660 -0.025 0.000 0.188 128 W C -0.967 175.493 176.519 -0.099 0.000 0.754 128 W CA -0.670 56.616 57.345 -0.099 0.000 0.819 128 W CB -0.070 29.337 29.460 -0.088 0.000 0.850 128 W HN -0.148 nan 8.180 nan 0.000 0.474 129 D N 2.983 123.237 120.400 -0.244 0.000 2.329 129 D HA 0.251 4.876 4.640 -0.025 0.000 0.246 129 D C -2.188 174.132 176.300 0.033 0.000 1.111 129 D CA -1.477 52.502 54.000 -0.035 0.000 0.941 129 D CB 0.849 41.588 40.800 -0.101 0.000 1.169 129 D HN -0.270 nan 8.370 nan 0.000 0.441 130 P HA -0.022 nan 4.420 nan 0.000 0.262 130 P C 0.728 178.105 177.300 0.129 0.000 1.182 130 P CA 0.084 63.174 63.100 -0.016 0.000 0.761 130 P CB 0.430 32.026 31.700 -0.174 0.000 0.795 131 S N 2.944 118.699 115.700 0.091 0.000 2.392 131 S HA -0.313 4.142 4.470 -0.025 0.000 0.232 131 S C 1.435 175.964 174.600 -0.117 0.000 1.041 131 S CA 1.794 60.017 58.200 0.039 0.000 1.026 131 S CB -1.440 61.771 63.200 0.018 0.000 0.845 131 S HN 0.729 nan 8.310 nan 0.000 0.465 132 N N 1.795 120.431 118.700 -0.106 0.000 2.585 132 N HA -0.184 4.541 4.740 -0.025 0.000 0.188 132 N C 0.273 175.636 175.510 -0.245 0.000 1.102 132 N CA 0.865 53.832 53.050 -0.138 0.000 0.920 132 N CB -0.514 37.931 38.487 -0.070 0.000 0.963 132 N HN 0.411 nan 8.380 nan 0.000 0.447 133 K N -0.721 119.429 120.400 -0.417 0.000 3.274 133 K HA -0.187 4.118 4.320 -0.025 0.000 0.305 133 K C -0.842 175.630 176.600 -0.214 0.000 1.225 133 K CA 1.092 56.983 56.287 -0.660 0.000 0.904 133 K CB -1.558 30.390 32.500 -0.920 0.000 1.227 133 K HN 0.601 nan 8.250 nan 0.000 0.453 134 E N 1.381 121.547 120.200 -0.055 0.000 2.349 134 E HA 0.173 4.508 4.350 -0.025 0.000 0.265 134 E C 0.288 177.037 176.600 0.249 0.000 1.064 134 E CA -0.507 55.919 56.400 0.044 0.000 0.886 134 E CB 0.755 30.491 29.700 0.059 0.000 1.036 134 E HN 0.104 nan 8.360 nan 0.000 0.413 135 R N 1.982 122.592 120.500 0.183 0.000 2.734 135 R HA 0.111 4.436 4.340 -0.025 0.000 0.266 135 R C 0.249 176.850 176.300 0.502 0.000 1.044 135 R CA 0.332 56.590 56.100 0.265 0.000 1.128 135 R CB 0.315 30.609 30.300 -0.011 0.000 1.010 135 R HN 0.643 nan 8.270 nan 0.000 0.461 136 H N -0.602 118.807 119.070 0.565 0.000 3.003 136 H HA 0.303 4.844 4.556 -0.025 0.000 0.327 136 H C -1.062 174.482 175.328 0.360 0.000 1.353 136 H CA -0.915 55.423 56.048 0.485 0.000 1.142 136 H CB 0.665 30.583 29.762 0.260 0.000 1.864 136 H HN 0.350 nan 8.280 nan 0.000 0.529 137 I N 1.096 121.792 120.570 0.211 0.000 2.353 137 I HA 0.539 4.694 4.170 -0.025 0.000 0.293 137 I C 0.679 176.790 176.117 -0.011 0.000 0.992 137 I CA -0.025 61.173 61.300 -0.170 0.000 1.268 137 I CB 1.662 39.519 38.000 -0.239 0.000 1.387 137 I HN 0.746 nan 8.210 nan 0.000 0.478 138 G N 6.276 115.036 108.800 -0.066 0.000 2.612 138 G HA2 0.728 4.673 3.960 -0.025 0.000 0.298 138 G HA3 0.728 4.673 3.960 -0.025 0.000 0.298 138 G C -1.102 173.791 174.900 -0.012 0.000 1.336 138 G CA -0.558 44.575 45.100 0.055 0.000 0.953 138 G HN 0.440 nan 8.290 nan 0.000 0.482 139 I N 1.634 122.217 120.570 0.022 0.000 2.312 139 I HA 0.240 4.395 4.170 -0.025 0.000 0.290 139 I C -0.971 175.170 176.117 0.040 0.000 1.008 139 I CA -0.668 60.655 61.300 0.038 0.000 1.226 139 I CB 1.657 39.688 38.000 0.051 0.000 1.371 139 I HN 0.212 nan 8.210 nan 0.000 0.468 140 D N 6.447 126.878 120.400 0.052 0.000 2.256 140 D HA 0.398 5.022 4.640 -0.025 0.000 0.240 140 D C -0.593 175.714 176.300 0.012 0.000 1.062 140 D CA -0.129 53.861 54.000 -0.017 0.000 0.832 140 D CB 2.479 43.310 40.800 0.051 0.000 1.135 140 D HN 0.031 nan 8.370 nan 0.000 0.484 141 V N 3.357 123.216 119.914 -0.091 0.000 2.357 141 V HA 0.233 4.338 4.120 -0.025 0.000 0.281 141 V C 0.393 176.362 176.094 -0.209 0.000 1.015 141 V CA -0.821 61.463 62.300 -0.027 0.000 0.827 141 V CB 0.516 32.385 31.823 0.076 0.000 1.018 141 V HN 0.708 nan 8.190 nan 0.000 0.432 142 N N 1.928 120.495 118.700 -0.222 0.000 2.708 142 N HA -0.193 4.532 4.740 -0.025 0.000 0.251 142 N C 0.047 175.161 175.510 -0.660 0.000 1.123 142 N CA 1.135 53.950 53.050 -0.393 0.000 0.739 142 N CB -0.354 37.620 38.487 -0.854 0.000 1.113 142 N HN 0.773 nan 8.380 nan 0.000 0.561 143 S N -1.254 113.762 115.700 -1.140 0.000 2.565 143 S HA 0.411 4.866 4.470 -0.025 0.000 0.274 143 S C 0.057 173.933 174.600 -1.207 0.000 1.144 143 S CA -0.832 56.814 58.200 -0.924 0.000 0.849 143 S CB 1.149 64.096 63.200 -0.422 0.000 1.103 143 S HN 0.090 nan 8.310 nan 0.000 0.455 144 I N 2.645 122.727 120.570 -0.812 0.000 2.830 144 I HA 0.280 4.435 4.170 -0.025 0.000 0.263 144 I C 0.956 176.723 176.117 -0.583 0.000 1.230 144 I CA 0.996 61.889 61.300 -0.677 0.000 1.480 144 I CB -0.404 37.089 38.000 -0.845 0.000 1.095 144 I HN 0.640 nan 8.210 nan 0.000 0.455 145 K N 1.025 121.159 120.400 -0.443 0.000 2.250 145 K HA 0.224 4.529 4.320 -0.025 0.000 0.285 145 K C 0.072 176.616 176.600 -0.093 0.000 1.097 145 K CA -0.139 56.059 56.287 -0.149 0.000 0.913 145 K CB 0.354 32.827 32.500 -0.046 0.000 1.179 145 K HN 0.095 nan 8.250 nan 0.000 0.462 146 S N 2.197 117.885 115.700 -0.021 0.000 2.561 146 S HA -0.090 4.365 4.470 -0.025 0.000 0.294 146 S C 1.436 176.039 174.600 0.005 0.000 1.294 146 S CA -0.140 58.062 58.200 0.004 0.000 1.055 146 S CB 0.936 64.181 63.200 0.074 0.000 0.819 146 S HN 0.606 nan 8.310 nan 0.000 0.503 147 V N -0.488 119.431 119.914 0.008 0.000 3.235 147 V HA 0.268 4.373 4.120 -0.025 0.000 0.259 147 V C 0.466 176.572 176.094 0.020 0.000 1.133 147 V CA 0.753 63.062 62.300 0.016 0.000 1.128 147 V CB -0.595 31.242 31.823 0.025 0.000 0.757 147 V HN 0.701 nan 8.190 nan 0.000 0.469 148 N N 0.395 119.111 118.700 0.027 0.000 2.452 148 N HA 0.459 5.184 4.740 -0.025 0.000 0.277 148 N C -0.893 174.642 175.510 0.041 0.000 1.078 148 N CA 0.486 53.553 53.050 0.028 0.000 0.947 148 N CB 2.260 40.763 38.487 0.027 0.000 1.655 148 N HN 0.571 nan 8.380 nan 0.000 0.490 149 T N -0.791 113.790 114.554 0.044 0.000 2.906 149 T HA 0.756 5.091 4.350 -0.025 0.000 0.295 149 T C -0.768 173.982 174.700 0.084 0.000 1.075 149 T CA -0.725 61.422 62.100 0.078 0.000 1.005 149 T CB 2.310 71.201 68.868 0.038 0.000 1.136 149 T HN 0.481 nan 8.240 nan 0.000 0.498 150 K N 1.080 121.562 120.400 0.136 0.000 2.541 150 K HA 0.582 4.887 4.320 -0.025 0.000 0.250 150 K C -0.469 176.275 176.600 0.239 0.000 0.950 150 K CA -0.382 55.992 56.287 0.144 0.000 0.805 150 K CB 1.987 34.552 32.500 0.109 0.000 1.166 150 K HN 0.637 nan 8.250 nan 0.000 0.430 151 S N 3.354 119.187 115.700 0.221 0.000 2.558 151 S HA 0.181 4.636 4.470 -0.025 0.000 0.293 151 S C -1.196 173.628 174.600 0.374 0.000 1.292 151 S CA 0.139 58.504 58.200 0.274 0.000 1.063 151 S CB -0.032 63.269 63.200 0.167 0.000 0.831 151 S HN 0.572 nan 8.310 nan 0.000 0.499 152 W N 4.156 125.563 121.300 0.177 0.000 3.129 152 W HA 0.503 5.149 4.660 -0.025 0.000 0.333 152 W C -1.780 174.847 176.519 0.179 0.000 1.141 152 W CA -0.936 56.521 57.345 0.186 0.000 1.224 152 W CB 0.484 30.081 29.460 0.229 0.000 1.393 152 W HN 0.535 nan 8.180 nan 0.000 0.499 153 N N 5.150 123.789 118.700 -0.102 0.000 2.462 153 N HA 0.300 5.025 4.740 -0.025 0.000 0.242 153 N C -0.738 174.447 175.510 -0.541 0.000 1.010 153 N CA -0.665 52.210 53.050 -0.292 0.000 0.939 153 N CB 1.045 39.483 38.487 -0.081 0.000 1.127 153 N HN 0.471 nan 8.380 nan 0.000 0.509 154 L N 2.155 122.882 121.223 -0.826 0.000 2.559 154 L HA -0.029 4.296 4.340 -0.025 0.000 0.274 154 L C -0.202 176.490 176.870 -0.298 0.000 1.205 154 L CA 0.736 55.177 54.840 -0.665 0.000 0.907 154 L CB 0.145 41.864 42.059 -0.567 0.000 1.153 154 L HN 0.538 nan 8.230 nan 0.000 0.490 155 Q N 5.058 124.706 119.800 -0.252 0.000 2.465 155 Q HA 0.219 4.544 4.340 -0.025 0.000 0.237 155 Q C -0.347 175.526 176.000 -0.212 0.000 1.051 155 Q CA -0.169 55.397 55.803 -0.395 0.000 0.874 155 Q CB 0.429 28.622 28.738 -0.909 0.000 1.207 155 Q HN 0.722 nan 8.270 nan 0.000 0.508 156 N N 1.058 119.681 118.700 -0.129 0.000 2.365 156 N HA -0.050 4.675 4.740 -0.025 0.000 0.265 156 N C 0.861 176.335 175.510 -0.060 0.000 1.288 156 N CA 0.829 53.843 53.050 -0.060 0.000 0.869 156 N CB 0.252 38.720 38.487 -0.033 0.000 1.071 156 N HN 0.895 nan 8.380 nan 0.000 0.480 157 G N 2.077 110.855 108.800 -0.037 0.000 2.184 157 G HA2 -0.316 3.628 3.960 -0.025 0.000 0.264 157 G HA3 -0.316 3.628 3.960 -0.025 0.000 0.264 157 G C 0.102 174.974 174.900 -0.047 0.000 0.975 157 G CA 0.600 45.680 45.100 -0.034 0.000 0.642 157 G HN 0.674 nan 8.290 nan 0.000 0.536 158 E N 0.088 120.246 120.200 -0.068 0.000 2.283 158 E HA 0.653 4.988 4.350 -0.025 0.000 0.271 158 E C 0.647 177.243 176.600 -0.007 0.000 1.031 158 E CA -0.875 55.491 56.400 -0.057 0.000 0.868 158 E CB 0.434 30.036 29.700 -0.164 0.000 1.094 158 E HN 0.288 nan 8.360 nan 0.000 0.401 159 R N 1.642 122.149 120.500 0.011 0.000 2.265 159 R HA 0.531 4.855 4.340 -0.025 0.000 0.314 159 R C -1.056 175.238 176.300 -0.010 0.000 1.053 159 R CA -0.384 55.693 56.100 -0.038 0.000 0.931 159 R CB 1.212 31.502 30.300 -0.016 0.000 1.024 159 R HN 0.506 nan 8.270 nan 0.000 0.457 160 A N 3.919 126.584 122.820 -0.259 0.000 2.317 160 A HA 0.373 4.678 4.320 -0.025 0.000 0.327 160 A C -0.711 176.717 177.584 -0.260 0.000 1.178 160 A CA -0.838 50.962 52.037 -0.395 0.000 0.817 160 A CB 0.849 19.361 19.000 -0.812 0.000 1.189 160 A HN 0.839 nan 8.150 nan 0.000 0.489 161 N N 0.370 118.948 118.700 -0.203 0.000 2.438 161 N HA 0.527 5.252 4.740 -0.025 0.000 0.282 161 N C -1.019 174.345 175.510 -0.244 0.000 1.037 161 N CA -0.383 52.570 53.050 -0.162 0.000 0.942 161 N CB 1.979 40.402 38.487 -0.106 0.000 1.136 161 N HN 0.364 nan 8.380 nan 0.000 0.481 162 V N 2.235 121.907 119.914 -0.404 0.000 2.680 162 V HA 0.485 4.590 4.120 -0.025 0.000 0.309 162 V C -0.383 175.424 176.094 -0.479 0.000 1.052 162 V CA -0.768 61.226 62.300 -0.509 0.000 0.908 162 V CB 1.977 33.232 31.823 -0.947 0.000 1.001 162 V HN 0.303 nan 8.190 nan 0.000 0.431 163 V N 5.615 125.366 119.914 -0.272 0.000 2.444 163 V HA 0.546 4.651 4.120 -0.025 0.000 0.294 163 V C -0.457 175.565 176.094 -0.119 0.000 1.022 163 V CA -0.346 61.845 62.300 -0.182 0.000 0.850 163 V CB 1.713 33.467 31.823 -0.116 0.000 0.992 163 V HN 0.682 nan 8.190 nan 0.000 0.426 164 I N 4.188 124.704 120.570 -0.091 0.000 2.389 164 I HA 0.794 4.948 4.170 -0.025 0.000 0.288 164 I C 0.156 176.273 176.117 -0.000 0.000 0.999 164 I CA -0.468 60.822 61.300 -0.017 0.000 1.129 164 I CB 1.863 39.867 38.000 0.007 0.000 1.288 164 I HN 0.688 nan 8.210 nan 0.000 0.444 165 A N 6.219 129.013 122.820 -0.043 0.000 2.374 165 A HA 0.801 5.106 4.320 -0.025 0.000 0.317 165 A C -1.535 175.916 177.584 -0.221 0.000 1.094 165 A CA -0.407 51.549 52.037 -0.135 0.000 0.765 165 A CB 1.432 20.368 19.000 -0.107 0.000 1.268 165 A HN 0.576 nan 8.150 nan 0.000 0.438 166 F N 1.787 121.354 119.950 -0.639 0.000 2.507 166 F HA 0.489 5.001 4.527 -0.024 0.000 0.328 166 F C -0.285 175.292 175.800 -0.372 0.000 1.136 166 F CA -0.574 57.058 58.000 -0.614 0.000 0.930 166 F CB 1.630 39.962 39.000 -1.115 0.000 1.166 166 F HN 0.635 nan 8.300 nan 0.000 0.436 167 N N 4.463 122.659 118.700 -0.840 0.000 2.501 167 N HA 0.478 5.202 4.740 -0.025 0.000 0.245 167 N C 0.614 175.636 175.510 -0.813 0.000 0.974 167 N CA 0.120 52.824 53.050 -0.577 0.000 0.941 167 N CB 1.545 39.807 38.487 -0.376 0.000 1.122 167 N HN 0.766 nan 8.380 nan 0.000 0.507 168 A N 3.350 125.878 122.820 -0.488 0.000 2.019 168 A HA -0.076 4.229 4.320 -0.025 0.000 0.219 168 A C 2.112 179.605 177.584 -0.152 0.000 1.164 168 A CA 1.609 53.522 52.037 -0.206 0.000 0.644 168 A CB -0.615 18.455 19.000 0.116 0.000 0.805 168 A HN 0.756 nan 8.150 nan 0.000 0.449 169 A N -1.580 121.148 122.820 -0.153 0.000 1.969 169 A HA -0.014 4.290 4.320 -0.025 0.000 0.218 169 A C 2.163 179.677 177.584 -0.116 0.000 1.169 169 A CA 2.166 54.142 52.037 -0.102 0.000 0.635 169 A CB -0.551 18.396 19.000 -0.089 0.000 0.810 169 A HN 0.388 nan 8.150 nan 0.000 0.445 170 T N -1.438 113.008 114.554 -0.180 0.000 3.000 170 T HA 0.098 4.433 4.350 -0.025 0.000 0.248 170 T C 0.451 175.019 174.700 -0.220 0.000 1.034 170 T CA 0.457 62.447 62.100 -0.184 0.000 1.060 170 T CB 0.031 68.785 68.868 -0.190 0.000 0.983 170 T HN 0.495 nan 8.240 nan 0.000 0.482 171 N N 0.491 118.977 118.700 -0.356 0.000 2.828 171 N HA -0.124 4.601 4.740 -0.025 0.000 0.248 171 N C -0.547 174.812 175.510 -0.252 0.000 1.044 171 N CA 0.316 53.207 53.050 -0.264 0.000 0.851 171 N CB -1.736 36.750 38.487 -0.002 0.000 1.136 171 N HN 0.272 nan 8.380 nan 0.000 0.572 172 V N 1.295 120.974 119.914 -0.392 0.000 2.432 172 V HA 0.329 4.434 4.120 -0.025 0.000 0.275 172 V C 0.459 176.427 176.094 -0.210 0.000 1.043 172 V CA -0.694 61.481 62.300 -0.209 0.000 0.925 172 V CB 1.568 33.286 31.823 -0.175 0.000 0.985 172 V HN 0.171 nan 8.190 nan 0.000 0.466 173 L N 6.030 127.269 121.223 0.026 0.000 2.257 173 L HA 0.550 4.875 4.340 -0.025 0.000 0.290 173 L C 0.213 177.107 176.870 0.040 0.000 1.044 173 L CA 0.777 55.699 54.840 0.136 0.000 0.810 173 L CB 1.238 43.452 42.059 0.258 0.000 1.193 173 L HN 0.711 nan 8.230 nan 0.000 0.425 174 T N 4.367 118.921 114.554 -0.000 0.000 2.823 174 T HA 0.704 5.039 4.350 -0.025 0.000 0.279 174 T C -0.807 173.894 174.700 0.002 0.000 0.998 174 T CA -0.433 61.660 62.100 -0.013 0.000 0.994 174 T CB 1.617 70.458 68.868 -0.045 0.000 0.960 174 T HN 0.313 nan 8.240 nan 0.000 0.448 175 V N 2.905 122.820 119.914 0.003 0.000 2.588 175 V HA 0.587 4.692 4.120 -0.025 0.000 0.304 175 V C -0.168 175.923 176.094 -0.004 0.000 1.042 175 V CA -0.787 61.517 62.300 0.007 0.000 0.877 175 V CB 2.145 33.972 31.823 0.007 0.000 0.996 175 V HN 0.964 nan 8.190 nan 0.000 0.425 176 T N 5.903 120.447 114.554 -0.016 0.000 2.812 176 T HA 0.635 4.970 4.350 -0.025 0.000 0.282 176 T C -0.767 173.909 174.700 -0.039 0.000 0.990 176 T CA -0.261 61.824 62.100 -0.024 0.000 0.960 176 T CB 1.432 70.278 68.868 -0.038 0.000 0.948 176 T HN 0.572 nan 8.240 nan 0.000 0.438 177 L N 3.148 124.351 121.223 -0.032 0.000 2.341 177 L HA 0.783 5.108 4.340 -0.025 0.000 0.278 177 L C -0.755 176.029 176.870 -0.143 0.000 1.005 177 L CA -0.142 54.642 54.840 -0.093 0.000 0.818 177 L CB 1.660 43.676 42.059 -0.073 0.000 1.259 177 L HN 0.574 nan 8.230 nan 0.000 0.418 178 T N 2.911 117.341 114.554 -0.207 0.000 2.893 178 T HA 0.553 4.887 4.350 -0.025 0.000 0.293 178 T C -1.540 173.042 174.700 -0.196 0.000 1.027 178 T CA -0.273 61.742 62.100 -0.141 0.000 0.988 178 T CB 1.141 69.971 68.868 -0.063 0.000 1.043 178 T HN 0.299 nan 8.240 nan 0.000 0.461 179 Y N 2.014 122.330 120.300 0.026 0.000 2.429 179 Y HA 0.383 4.918 4.550 -0.025 0.000 0.342 179 Y C -1.520 174.382 175.900 0.004 0.000 1.004 179 Y CA -2.233 55.873 58.100 0.009 0.000 1.075 179 Y CB 1.193 39.670 38.460 0.029 0.000 1.214 179 Y HN 0.460 nan 8.280 nan 0.000 0.455 180 P HA -0.117 nan 4.420 nan 0.000 0.216 180 P C -0.205 177.138 177.300 0.071 0.000 1.153 180 P CA 1.574 64.726 63.100 0.087 0.000 0.858 180 P CB 0.452 32.191 31.700 0.064 0.000 0.789 181 N N 0.000 118.740 118.700 0.067 0.000 1.763 181 N HA 0.000 4.725 4.740 -0.025 0.000 0.220 181 N CA 0.000 53.067 53.050 0.028 0.000 0.885 181 N CB 0.000 38.477 38.487 -0.017 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667