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 2f8v_1_A DATA FIRST_RESID 2 DATA SEQUENCE TTQAPTFTQP LQSVVVLEGS TATFEAHISG FPVPEVSWFR DGQVISTSTL DATA SEQUENCE PGVQISFSDG RAKLTIPAVT KANSGRYSLK ATNGSGQATS TAELLVKAET DATA SEQUENCE APPNFVQRLQ SMTVRQGSQV RLQVRVTGIP TPVVKFYRDG AEIQSSLDFQ DATA SEQUENCE ISQEGDLYSL LIAEAYPEDS GTYSVNATNS VGRATSTAEL LVQG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.777 174.700 0.129 0.000 1.109 2 T CA 0.000 62.129 62.100 0.048 0.000 1.349 2 T CB 0.000 68.869 68.868 0.001 0.000 0.612 3 T N 0.923 115.566 114.554 0.148 0.000 2.919 3 T HA 0.514 4.864 4.350 0.000 0.000 0.302 3 T C -0.168 174.612 174.700 0.134 0.000 1.031 3 T CA -0.621 61.593 62.100 0.190 0.000 1.127 3 T CB 1.661 70.587 68.868 0.096 0.000 0.952 3 T HN 0.879 nan 8.240 nan 0.000 0.540 4 Q N 1.710 121.604 119.800 0.157 0.000 2.309 4 Q HA 0.541 4.881 4.340 0.000 0.000 0.270 4 Q C -0.422 175.614 176.000 0.061 0.000 1.023 4 Q CA -0.976 54.882 55.803 0.091 0.000 0.758 4 Q CB 1.587 30.377 28.738 0.087 0.000 1.247 4 Q HN 1.025 nan 8.270 nan 0.000 0.455 5 A N 5.185 128.021 122.820 0.026 0.000 2.547 5 A HA 0.273 4.593 4.320 0.000 0.000 0.233 5 A C -2.259 175.312 177.584 -0.022 0.000 1.067 5 A CA -0.591 51.445 52.037 -0.002 0.000 0.763 5 A CB -0.387 18.607 19.000 -0.011 0.000 1.007 5 A HN 0.593 nan 8.150 nan 0.000 0.506 6 P HA 0.333 nan 4.420 nan 0.000 0.271 6 P C -0.142 177.053 177.300 -0.175 0.000 1.216 6 P CA 0.260 63.288 63.100 -0.121 0.000 0.776 6 P CB 1.004 32.601 31.700 -0.172 0.000 0.881 7 T N 1.581 116.003 114.554 -0.220 0.000 2.853 7 T HA 0.609 4.959 4.350 0.000 0.000 0.311 7 T C -1.700 172.857 174.700 -0.238 0.000 1.307 7 T CA -0.643 61.337 62.100 -0.200 0.000 1.019 7 T CB 0.344 69.183 68.868 -0.047 0.000 1.264 7 T HN -0.005 nan 8.240 nan 0.000 0.497 8 F N 2.124 122.097 119.950 0.038 0.000 2.421 8 F HA 0.398 4.925 4.527 -0.000 0.000 0.337 8 F C 1.938 177.776 175.800 0.062 0.000 1.105 8 F CA -0.512 57.522 58.000 0.057 0.000 1.049 8 F CB 2.155 41.181 39.000 0.044 0.000 1.139 8 F HN 0.775 nan 8.300 nan 0.000 0.479 9 T N -1.502 113.214 114.554 0.270 0.000 3.014 9 T HA 0.084 4.434 4.350 0.000 0.000 0.250 9 T C 0.190 174.985 174.700 0.158 0.000 1.060 9 T CA -0.040 62.156 62.100 0.160 0.000 1.040 9 T CB 0.097 69.021 68.868 0.094 0.000 0.971 9 T HN 0.582 nan 8.240 nan 0.000 0.497 10 Q N 1.220 121.176 119.800 0.260 0.000 2.406 10 Q HA 0.453 4.793 4.340 0.000 0.000 0.244 10 Q C -3.382 172.748 176.000 0.216 0.000 0.884 10 Q CA -1.693 54.254 55.803 0.239 0.000 0.813 10 Q CB 2.337 31.296 28.738 0.368 0.000 1.368 10 Q HN 0.045 nan 8.270 nan 0.000 0.439 11 P HA 0.182 nan 4.420 nan 0.000 0.277 11 P C -0.329 176.913 177.300 -0.097 0.000 1.271 11 P CA -0.497 62.450 63.100 -0.255 0.000 0.795 11 P CB 0.730 32.230 31.700 -0.332 0.000 1.101 12 L N 0.133 121.267 121.223 -0.148 0.000 2.492 12 L HA 0.081 4.421 4.340 0.000 0.000 0.280 12 L C 0.852 177.766 176.870 0.073 0.000 1.240 12 L CA 0.790 55.669 54.840 0.064 0.000 0.831 12 L CB -0.336 41.773 42.059 0.082 0.000 1.100 12 L HN 0.433 nan 8.230 nan 0.000 0.505 13 Q N 0.118 120.009 119.800 0.152 0.000 2.416 13 Q HA 0.313 4.653 4.340 0.000 0.000 0.281 13 Q C -0.943 175.134 176.000 0.129 0.000 1.067 13 Q CA -0.610 55.250 55.803 0.096 0.000 0.809 13 Q CB 2.577 31.346 28.738 0.052 0.000 1.418 13 Q HN 0.669 nan 8.270 nan 0.000 0.411 14 S N 0.163 115.922 115.700 0.099 0.000 2.563 14 S HA 0.197 4.668 4.470 0.000 0.000 0.269 14 S C -0.681 173.900 174.600 -0.032 0.000 1.364 14 S CA -0.119 58.140 58.200 0.098 0.000 1.010 14 S CB 0.457 63.697 63.200 0.067 0.000 0.877 14 S HN 0.360 nan 8.310 nan 0.000 0.549 15 V N 2.718 122.577 119.914 -0.091 0.000 2.612 15 V HA 0.380 4.500 4.120 0.000 0.000 0.301 15 V C -0.640 175.379 176.094 -0.125 0.000 1.059 15 V CA -0.680 61.486 62.300 -0.225 0.000 0.886 15 V CB 1.853 33.324 31.823 -0.586 0.000 1.007 15 V HN 0.628 nan 8.190 nan 0.000 0.426 16 V N 5.139 124.998 119.914 -0.090 0.000 2.547 16 V HA 0.832 4.952 4.120 0.000 0.000 0.299 16 V C -0.291 175.762 176.094 -0.067 0.000 1.040 16 V CA -0.587 61.680 62.300 -0.054 0.000 0.913 16 V CB 1.953 33.760 31.823 -0.028 0.000 0.992 16 V HN 0.631 nan 8.190 nan 0.000 0.449 17 V N 4.775 124.658 119.914 -0.052 0.000 3.225 17 V HA 0.454 4.574 4.120 0.000 0.000 0.293 17 V C -1.090 174.985 176.094 -0.031 0.000 1.405 17 V CA -0.634 61.634 62.300 -0.052 0.000 1.038 17 V CB 2.567 34.342 31.823 -0.080 0.000 1.123 17 V HN 0.761 nan 8.190 nan 0.000 0.447 18 L N 3.101 124.307 121.223 -0.028 0.000 2.410 18 L HA 0.379 4.719 4.340 0.000 0.000 0.273 18 L C 0.732 177.593 176.870 -0.014 0.000 1.152 18 L CA 0.094 54.924 54.840 -0.017 0.000 0.855 18 L CB 0.624 42.673 42.059 -0.016 0.000 1.129 18 L HN 0.769 nan 8.230 nan 0.000 0.463 19 E N 2.470 122.666 120.200 -0.006 0.000 2.900 19 E HA -0.049 4.301 4.350 0.000 0.000 0.259 19 E C 1.147 177.743 176.600 -0.005 0.000 0.918 19 E CA 1.076 57.475 56.400 -0.002 0.000 0.960 19 E CB 0.167 29.869 29.700 0.003 0.000 0.908 19 E HN 0.811 nan 8.360 nan 0.000 0.511 20 G N 2.929 111.725 108.800 -0.006 0.000 2.217 20 G HA2 -0.282 3.678 3.960 0.000 0.000 0.246 20 G HA3 -0.282 3.678 3.960 0.000 0.000 0.246 20 G C 0.374 175.265 174.900 -0.015 0.000 0.990 20 G CA 0.242 45.337 45.100 -0.008 0.000 0.627 20 G HN 0.602 nan 8.290 nan 0.000 0.522 21 S N -0.390 115.297 115.700 -0.021 0.000 2.671 21 S HA 0.647 5.117 4.470 0.000 0.000 0.272 21 S C 0.425 175.003 174.600 -0.037 0.000 1.174 21 S CA 0.281 58.464 58.200 -0.029 0.000 1.004 21 S CB 1.179 64.359 63.200 -0.034 0.000 1.077 21 S HN 0.346 nan 8.310 nan 0.000 0.553 22 T N 1.578 116.104 114.554 -0.046 0.000 2.799 22 T HA 0.604 4.954 4.350 0.000 0.000 0.286 22 T C -0.176 174.472 174.700 -0.088 0.000 0.973 22 T CA -0.309 61.756 62.100 -0.059 0.000 1.035 22 T CB 0.715 69.551 68.868 -0.053 0.000 0.932 22 T HN 0.656 nan 8.240 nan 0.000 0.469 23 A N 3.142 125.896 122.820 -0.110 0.000 2.320 23 A HA 0.795 5.115 4.320 0.000 0.000 0.334 23 A C -0.034 177.427 177.584 -0.205 0.000 1.147 23 A CA -0.575 51.352 52.037 -0.183 0.000 0.820 23 A CB 1.103 19.983 19.000 -0.200 0.000 1.218 23 A HN 0.702 nan 8.150 nan 0.000 0.482 24 T N 1.697 116.072 114.554 -0.299 0.000 3.143 24 T HA 0.483 4.833 4.350 0.000 0.000 0.312 24 T C -1.267 173.246 174.700 -0.311 0.000 0.986 24 T CA -0.005 61.961 62.100 -0.224 0.000 1.024 24 T CB 0.053 68.841 68.868 -0.133 0.000 1.030 24 T HN 0.371 nan 8.240 nan 0.000 0.448 25 F N 2.260 122.149 119.950 -0.101 0.000 2.399 25 F HA 0.640 5.167 4.527 0.000 0.000 0.334 25 F C 0.775 176.638 175.800 0.105 0.000 1.097 25 F CA -0.689 57.323 58.000 0.021 0.000 1.076 25 F CB 1.304 40.377 39.000 0.123 0.000 1.162 25 F HN 0.450 nan 8.300 nan 0.000 0.495 26 E N 1.749 122.130 120.200 0.302 0.000 2.343 26 E HA 0.792 5.142 4.350 0.000 0.000 0.278 26 E C -1.946 174.755 176.600 0.169 0.000 0.910 26 E CA -0.866 55.658 56.400 0.207 0.000 0.757 26 E CB 2.128 31.871 29.700 0.072 0.000 1.218 26 E HN 0.757 nan 8.360 nan 0.000 0.435 27 A N 2.938 125.819 122.820 0.101 0.000 2.594 27 A HA 0.598 4.918 4.320 0.000 0.000 0.295 27 A C -1.947 175.630 177.584 -0.012 0.000 1.071 27 A CA -0.740 51.356 52.037 0.098 0.000 0.685 27 A CB 1.113 20.216 19.000 0.172 0.000 1.285 27 A HN 0.721 nan 8.150 nan 0.000 0.405 28 H N 0.131 119.350 119.070 0.249 0.000 2.459 28 H HA 0.706 5.262 4.556 0.000 0.000 0.332 28 H C -0.670 174.808 175.328 0.249 0.000 1.094 28 H CA -0.174 56.009 56.048 0.226 0.000 1.224 28 H CB 1.246 31.103 29.762 0.159 0.000 1.449 28 H HN 0.532 nan 8.280 nan 0.000 0.484 29 I N 2.012 122.766 120.570 0.306 0.000 2.509 29 I HA 0.362 4.532 4.170 0.000 0.000 0.293 29 I C -0.248 175.952 176.117 0.137 0.000 1.020 29 I CA -0.728 60.665 61.300 0.155 0.000 1.088 29 I CB 1.895 39.946 38.000 0.086 0.000 1.267 29 I HN 0.616 nan 8.210 nan 0.000 0.430 30 S N 3.516 119.252 115.700 0.061 0.000 2.568 30 S HA 1.014 5.484 4.470 0.000 0.000 0.302 30 S C -0.369 174.258 174.600 0.045 0.000 1.082 30 S CA -0.546 57.694 58.200 0.067 0.000 1.009 30 S CB 2.316 65.549 63.200 0.054 0.000 1.069 30 S HN 1.132 nan 8.310 nan 0.000 0.500 31 G N 0.084 108.939 108.800 0.092 0.000 2.313 31 G HA2 0.487 4.447 3.960 0.000 0.000 0.296 31 G HA3 0.487 4.447 3.960 0.000 0.000 0.296 31 G C -2.070 172.975 174.900 0.240 0.000 1.356 31 G CA -0.684 44.483 45.100 0.112 0.000 0.833 31 G HN 1.305 nan 8.290 nan 0.000 0.552 32 F N 0.553 120.504 119.950 0.002 0.000 2.770 32 F HA 0.508 5.035 4.527 0.001 0.000 0.334 32 F C -2.676 173.125 175.800 0.002 0.000 1.116 32 F CA -0.807 57.196 58.000 0.005 0.000 1.152 32 F CB 2.138 41.139 39.000 0.001 0.000 1.418 32 F HN 0.426 nan 8.300 nan 0.000 0.618 33 P HA 0.241 nan 4.420 nan 0.000 0.272 33 P C -0.608 176.596 177.300 -0.160 0.000 1.240 33 P CA -0.343 62.443 63.100 -0.522 0.000 0.791 33 P CB 0.671 32.132 31.700 -0.398 0.000 0.978 34 V N -0.921 118.936 119.914 -0.096 0.000 2.557 34 V HA 0.131 4.251 4.120 0.000 0.000 0.301 34 V C -2.240 173.900 176.094 0.077 0.000 1.026 34 V CA -1.256 61.077 62.300 0.055 0.000 1.137 34 V CB -1.224 30.642 31.823 0.071 0.000 0.917 34 V HN 0.435 nan 8.190 nan 0.000 0.484 35 P HA 0.157 nan 4.420 nan 0.000 0.269 35 P C -0.403 176.927 177.300 0.049 0.000 1.217 35 P CA -0.121 63.003 63.100 0.039 0.000 0.783 35 P CB 0.378 32.065 31.700 -0.022 0.000 0.898 36 E N 1.198 121.383 120.200 -0.026 0.000 2.130 36 E HA 0.344 4.694 4.350 0.000 0.000 0.284 36 E C -0.660 175.850 176.600 -0.149 0.000 1.018 36 E CA -0.902 55.472 56.400 -0.043 0.000 0.817 36 E CB 0.412 30.098 29.700 -0.022 0.000 1.078 36 E HN 0.241 nan 8.360 nan 0.000 0.396 37 V N 2.214 121.962 119.914 -0.278 0.000 2.612 37 V HA 0.806 4.926 4.120 0.000 0.000 0.301 37 V C -0.356 175.598 176.094 -0.232 0.000 1.046 37 V CA -0.261 61.800 62.300 -0.397 0.000 0.946 37 V CB 1.391 32.724 31.823 -0.818 0.000 1.003 37 V HN 0.683 nan 8.190 nan 0.000 0.459 38 S N 2.841 118.404 115.700 -0.227 0.000 2.537 38 S HA 0.736 5.206 4.470 0.000 0.000 0.270 38 S C -1.620 172.887 174.600 -0.154 0.000 1.142 38 S CA -0.742 57.387 58.200 -0.117 0.000 0.870 38 S CB 1.305 64.457 63.200 -0.080 0.000 1.112 38 S HN 0.860 nan 8.310 nan 0.000 0.466 39 W N 1.633 122.825 121.300 -0.181 0.000 2.570 39 W HA 0.786 5.446 4.660 -0.001 0.000 0.337 39 W C -0.932 175.422 176.519 -0.274 0.000 1.067 39 W CA -0.697 56.604 57.345 -0.072 0.000 1.229 39 W CB 1.069 30.501 29.460 -0.047 0.000 1.355 39 W HN 0.573 nan 8.180 nan 0.000 0.555 40 F N 1.158 121.195 119.950 0.145 0.000 2.603 40 F HA 0.607 5.133 4.527 -0.001 0.000 0.317 40 F C 0.009 175.737 175.800 -0.119 0.000 1.066 40 F CA -1.630 56.376 58.000 0.011 0.000 0.941 40 F CB 1.950 40.928 39.000 -0.037 0.000 1.291 40 F HN 0.122 nan 8.300 nan 0.000 0.472 41 R N 0.837 121.317 120.500 -0.034 0.000 2.621 41 R HA 0.319 4.659 4.340 0.000 0.000 0.292 41 R C -1.047 175.156 176.300 -0.161 0.000 0.969 41 R CA -0.488 55.409 56.100 -0.338 0.000 0.887 41 R CB 1.283 31.268 30.300 -0.525 0.000 1.180 41 R HN 0.745 nan 8.270 nan 0.000 0.450 42 D N 3.012 123.302 120.400 -0.183 0.000 2.733 42 D HA -0.218 4.422 4.640 0.000 0.000 0.228 42 D C 0.913 177.191 176.300 -0.037 0.000 1.182 42 D CA 2.106 56.053 54.000 -0.088 0.000 0.620 42 D CB -0.883 39.872 40.800 -0.074 0.000 1.027 42 D HN 1.012 nan 8.370 nan 0.000 0.415 43 G N -1.402 107.390 108.800 -0.013 0.000 2.304 43 G HA2 -0.343 3.617 3.960 0.000 0.000 0.252 43 G HA3 -0.343 3.617 3.960 0.000 0.000 0.252 43 G C 0.182 175.165 174.900 0.137 0.000 1.014 43 G CA 0.448 45.554 45.100 0.010 0.000 0.619 43 G HN 0.435 nan 8.290 nan 0.000 0.525 44 Q N 0.573 120.444 119.800 0.118 0.000 2.235 44 Q HA 0.639 4.979 4.340 0.000 0.000 0.250 44 Q C 0.361 176.432 176.000 0.118 0.000 0.909 44 Q CA -0.683 55.194 55.803 0.123 0.000 0.910 44 Q CB 2.245 31.004 28.738 0.035 0.000 1.223 44 Q HN 0.415 nan 8.270 nan 0.000 0.432 45 V N 2.966 122.896 119.914 0.026 0.000 2.843 45 V HA 0.128 4.248 4.120 0.000 0.000 0.305 45 V C 0.155 176.144 176.094 -0.175 0.000 1.065 45 V CA -0.062 62.069 62.300 -0.281 0.000 1.116 45 V CB 0.457 32.050 31.823 -0.383 0.000 0.968 45 V HN 0.635 nan 8.190 nan 0.000 0.487 46 I N 6.270 126.722 120.570 -0.197 0.000 2.428 46 I HA 0.467 4.637 4.170 0.000 0.000 0.289 46 I C 0.250 176.318 176.117 -0.082 0.000 1.019 46 I CA 0.406 61.653 61.300 -0.088 0.000 1.351 46 I CB 1.543 39.528 38.000 -0.025 0.000 1.412 46 I HN 0.847 nan 8.210 nan 0.000 0.513 47 S N 1.592 117.259 115.700 -0.054 0.000 2.615 47 S HA 0.218 4.688 4.470 0.000 0.000 0.269 47 S C 0.574 175.155 174.600 -0.031 0.000 1.161 47 S CA -0.123 58.050 58.200 -0.044 0.000 0.817 47 S CB 1.408 64.583 63.200 -0.042 0.000 1.131 47 S HN 0.729 nan 8.310 nan 0.000 0.467 48 T N -0.275 114.263 114.554 -0.027 0.000 2.897 48 T HA -0.073 4.277 4.350 0.000 0.000 0.271 48 T C 1.671 176.362 174.700 -0.014 0.000 1.084 48 T CA 1.822 63.910 62.100 -0.020 0.000 1.123 48 T CB -0.834 68.023 68.868 -0.018 0.000 0.865 48 T HN 0.487 nan 8.240 nan 0.000 0.496 49 S N 1.434 117.125 115.700 -0.015 0.000 2.371 49 S HA -0.038 4.432 4.470 0.000 0.000 0.224 49 S C 2.389 176.984 174.600 -0.008 0.000 1.029 49 S CA 1.521 59.715 58.200 -0.011 0.000 0.978 49 S CB -0.467 62.726 63.200 -0.012 0.000 0.833 49 S HN 0.894 nan 8.310 nan 0.000 0.466 50 T N -1.046 113.501 114.554 -0.011 0.000 3.044 50 T HA 0.332 4.682 4.350 0.000 0.000 0.250 50 T C 0.351 175.053 174.700 0.004 0.000 1.081 50 T CA 0.015 62.111 62.100 -0.006 0.000 1.040 50 T CB -0.059 68.800 68.868 -0.014 0.000 0.962 50 T HN 0.179 nan 8.240 nan 0.000 0.506 51 L N 2.228 123.454 121.223 0.004 0.000 2.481 51 L HA 0.433 4.773 4.340 0.000 0.000 0.255 51 L C -2.816 174.057 176.870 0.005 0.000 1.192 51 L CA -2.224 52.627 54.840 0.018 0.000 0.924 51 L CB 1.978 44.061 42.059 0.040 0.000 1.179 51 L HN -0.023 nan 8.230 nan 0.000 0.491 52 P HA 0.051 nan 4.420 nan 0.000 0.262 52 P C 0.964 178.260 177.300 -0.007 0.000 1.182 52 P CA 0.984 64.082 63.100 -0.003 0.000 0.761 52 P CB 0.787 32.487 31.700 0.000 0.000 0.795 53 G N 1.606 110.398 108.800 -0.013 0.000 2.205 53 G HA2 -0.258 3.702 3.960 0.000 0.000 0.261 53 G HA3 -0.258 3.702 3.960 0.000 0.000 0.261 53 G C 0.231 175.114 174.900 -0.029 0.000 0.980 53 G CA 0.105 45.194 45.100 -0.019 0.000 0.632 53 G HN 0.705 nan 8.290 nan 0.000 0.533 54 V N -1.583 118.310 119.914 -0.034 0.000 2.814 54 V HA 0.472 4.592 4.120 0.000 0.000 0.307 54 V C 0.242 176.292 176.094 -0.074 0.000 1.089 54 V CA 0.375 62.639 62.300 -0.060 0.000 1.212 54 V CB 0.901 32.680 31.823 -0.072 0.000 0.912 54 V HN 0.484 nan 8.190 nan 0.000 0.497 55 Q N 3.334 123.076 119.800 -0.098 0.000 2.353 55 Q HA 0.761 5.101 4.340 0.000 0.000 0.268 55 Q C -0.918 174.998 176.000 -0.139 0.000 1.045 55 Q CA -0.578 55.172 55.803 -0.089 0.000 0.811 55 Q CB 2.528 31.228 28.738 -0.063 0.000 1.305 55 Q HN 0.830 nan 8.270 nan 0.000 0.447 56 I N 1.091 121.600 120.570 -0.102 0.000 2.689 56 I HA 0.604 4.774 4.170 0.000 0.000 0.299 56 I C -0.519 175.613 176.117 0.026 0.000 1.059 56 I CA -0.744 60.494 61.300 -0.103 0.000 1.055 56 I CB 2.235 40.165 38.000 -0.116 0.000 1.243 56 I HN 0.640 nan 8.210 nan 0.000 0.425 57 S N 3.713 119.481 115.700 0.114 0.000 2.537 57 S HA 0.715 5.185 4.470 0.000 0.000 0.271 57 S C -1.320 173.490 174.600 0.350 0.000 1.148 57 S CA -0.663 57.645 58.200 0.180 0.000 0.868 57 S CB 2.354 65.621 63.200 0.111 0.000 1.115 57 S HN 0.539 nan 8.310 nan 0.000 0.461 58 F N 2.427 122.444 119.950 0.112 0.000 3.361 58 F HA 0.647 5.174 4.527 0.000 0.000 0.390 58 F C -0.863 174.983 175.800 0.078 0.000 1.251 58 F CA -0.038 58.032 58.000 0.116 0.000 1.260 58 F CB 1.207 40.285 39.000 0.131 0.000 1.847 58 F HN 1.102 nan 8.300 nan 0.000 0.673 59 S N 3.315 118.908 115.700 -0.178 0.000 2.536 59 S HA 0.547 5.017 4.470 0.000 0.000 0.271 59 S C -0.705 173.774 174.600 -0.202 0.000 1.134 59 S CA -0.414 57.630 58.200 -0.261 0.000 0.897 59 S CB 1.847 64.988 63.200 -0.099 0.000 1.094 59 S HN 0.611 nan 8.310 nan 0.000 0.473 60 D N 1.788 122.058 120.400 -0.216 0.000 2.699 60 D HA -0.084 4.556 4.640 0.000 0.000 0.239 60 D C 1.155 177.423 176.300 -0.053 0.000 1.136 60 D CA 2.538 56.477 54.000 -0.102 0.000 0.668 60 D CB -1.346 39.435 40.800 -0.032 0.000 1.060 60 D HN 2.064 nan 8.370 nan 0.000 0.429 61 G N 0.130 108.857 108.800 -0.122 0.000 2.175 61 G HA2 -0.386 3.574 3.960 0.000 0.000 0.265 61 G HA3 -0.386 3.574 3.960 0.000 0.000 0.265 61 G C 0.433 175.439 174.900 0.176 0.000 0.979 61 G CA 0.547 45.679 45.100 0.055 0.000 0.663 61 G HN 0.660 nan 8.290 nan 0.000 0.533 62 R N 0.242 120.809 120.500 0.112 0.000 2.360 62 R HA 0.663 5.003 4.340 0.000 0.000 0.318 62 R C 0.101 176.576 176.300 0.290 0.000 0.950 62 R CA 0.203 56.374 56.100 0.120 0.000 0.837 62 R CB 0.986 31.320 30.300 0.057 0.000 1.165 62 R HN 0.488 nan 8.270 nan 0.000 0.458 63 A N 3.909 126.936 122.820 0.345 0.000 2.325 63 A HA 0.593 4.913 4.320 0.000 0.000 0.333 63 A C -0.967 176.890 177.584 0.454 0.000 1.155 63 A CA -0.570 51.763 52.037 0.493 0.000 0.814 63 A CB 1.106 20.314 19.000 0.345 0.000 1.206 63 A HN 0.683 nan 8.150 nan 0.000 0.482 64 K N 1.882 122.584 120.400 0.503 0.000 2.571 64 K HA 0.515 4.835 4.320 0.000 0.000 0.252 64 K C -2.369 174.189 176.600 -0.071 0.000 0.956 64 K CA -0.420 56.011 56.287 0.240 0.000 0.822 64 K CB 1.444 34.019 32.500 0.125 0.000 1.286 64 K HN 0.728 nan 8.250 nan 0.000 0.439 65 L N 3.061 124.070 121.223 -0.357 0.000 2.356 65 L HA 0.580 4.920 4.340 0.000 0.000 0.277 65 L C -1.357 175.345 176.870 -0.280 0.000 0.996 65 L CA -0.120 54.331 54.840 -0.649 0.000 0.822 65 L CB 2.248 43.456 42.059 -1.417 0.000 1.256 65 L HN 0.621 nan 8.230 nan 0.000 0.413 66 T N 6.228 120.654 114.554 -0.213 0.000 2.792 66 T HA 0.577 4.927 4.350 0.000 0.000 0.280 66 T C -0.387 174.249 174.700 -0.106 0.000 0.990 66 T CA -0.155 61.869 62.100 -0.127 0.000 0.960 66 T CB 0.884 69.697 68.868 -0.091 0.000 0.939 66 T HN 0.398 nan 8.240 nan 0.000 0.439 67 I N 6.360 126.879 120.570 -0.085 0.000 2.355 67 I HA 0.284 4.454 4.170 0.000 0.000 0.288 67 I C -1.741 174.348 176.117 -0.046 0.000 0.999 67 I CA -2.513 58.754 61.300 -0.054 0.000 1.163 67 I CB 2.241 40.221 38.000 -0.034 0.000 1.316 67 I HN 0.403 nan 8.210 nan 0.000 0.454 68 P HA -0.109 nan 4.420 nan 0.000 0.210 68 P C 0.266 177.551 177.300 -0.024 0.000 1.191 68 P CA 0.935 64.018 63.100 -0.030 0.000 0.917 68 P CB 0.321 32.008 31.700 -0.023 0.000 0.778 69 A N -0.418 122.393 122.820 -0.015 0.000 3.165 69 A HA 0.443 4.763 4.320 0.000 0.000 0.331 69 A C 0.104 177.686 177.584 -0.004 0.000 1.034 69 A CA -0.626 51.405 52.037 -0.011 0.000 0.906 69 A CB -0.585 18.411 19.000 -0.007 0.000 1.054 69 A HN 0.051 nan 8.150 nan 0.000 0.484 70 V N -0.075 119.835 119.914 -0.006 0.000 3.178 70 V HA 0.601 4.721 4.120 0.000 0.000 0.306 70 V C 0.339 176.441 176.094 0.013 0.000 1.107 70 V CA 0.638 62.943 62.300 0.008 0.000 1.195 70 V CB 0.662 32.487 31.823 0.004 0.000 0.993 70 V HN 1.025 nan 8.190 nan 0.000 0.493 71 T N -0.181 114.389 114.554 0.027 0.000 2.912 71 T HA 0.450 4.800 4.350 0.000 0.000 0.299 71 T C 0.564 175.285 174.700 0.036 0.000 1.052 71 T CA -0.761 61.354 62.100 0.025 0.000 0.996 71 T CB 1.797 70.680 68.868 0.025 0.000 1.070 71 T HN 0.741 nan 8.240 nan 0.000 0.465 72 K N 1.484 121.902 120.400 0.030 0.000 2.108 72 K HA -0.327 3.993 4.320 0.000 0.000 0.219 72 K C 2.397 179.025 176.600 0.046 0.000 1.054 72 K CA 2.211 58.519 56.287 0.036 0.000 0.945 72 K CB -1.067 31.449 32.500 0.027 0.000 0.728 72 K HN 0.881 nan 8.250 nan 0.000 0.462 73 A N 1.430 124.274 122.820 0.040 0.000 2.032 73 A HA -0.212 4.108 4.320 0.000 0.000 0.221 73 A C 1.644 179.265 177.584 0.062 0.000 1.165 73 A CA 1.903 53.966 52.037 0.043 0.000 0.645 73 A CB -0.728 18.292 19.000 0.032 0.000 0.807 73 A HN 0.517 nan 8.150 nan 0.000 0.453 74 N N 0.166 118.914 118.700 0.081 0.000 2.520 74 N HA -0.020 4.720 4.740 0.000 0.000 0.185 74 N C 0.074 175.704 175.510 0.200 0.000 1.068 74 N CA 0.101 53.231 53.050 0.133 0.000 0.911 74 N CB -0.023 38.544 38.487 0.132 0.000 0.961 74 N HN 0.348 nan 8.380 nan 0.000 0.446 75 S N -0.040 115.750 115.700 0.151 0.000 2.584 75 S HA 0.479 4.949 4.470 0.000 0.000 0.270 75 S C 0.744 175.453 174.600 0.181 0.000 1.346 75 S CA -0.151 58.157 58.200 0.181 0.000 1.018 75 S CB 1.382 64.651 63.200 0.113 0.000 0.899 75 S HN 0.500 nan 8.310 nan 0.000 0.542 76 G N 0.953 109.886 108.800 0.222 0.000 2.368 76 G HA2 0.169 4.129 3.960 0.000 0.000 0.302 76 G HA3 0.169 4.129 3.960 0.000 0.000 0.302 76 G C -1.627 173.375 174.900 0.169 0.000 1.329 76 G CA -1.194 43.981 45.100 0.124 0.000 0.935 76 G HN 0.603 nan 8.290 nan 0.000 0.590 77 R N -0.262 120.254 120.500 0.026 0.000 2.298 77 R HA 0.467 4.807 4.340 0.000 0.000 0.310 77 R C -1.075 175.177 176.300 -0.081 0.000 1.068 77 R CA -0.104 56.020 56.100 0.040 0.000 0.957 77 R CB 0.529 30.825 30.300 -0.007 0.000 1.003 77 R HN 0.442 nan 8.270 nan 0.000 0.454 78 Y N 0.617 120.842 120.300 -0.126 0.000 2.331 78 Y HA 0.272 4.822 4.550 0.000 0.000 0.338 78 Y C 0.200 176.001 175.900 -0.165 0.000 0.992 78 Y CA -0.266 57.702 58.100 -0.220 0.000 1.121 78 Y CB 2.066 40.125 38.460 -0.668 0.000 1.184 78 Y HN 0.496 nan 8.280 nan 0.000 0.469 79 S N 4.121 119.869 115.700 0.079 0.000 2.532 79 S HA 0.641 5.111 4.470 0.000 0.000 0.301 79 S C -1.278 173.350 174.600 0.047 0.000 1.083 79 S CA -0.869 57.351 58.200 0.034 0.000 1.025 79 S CB 1.564 64.757 63.200 -0.011 0.000 1.056 79 S HN 0.592 nan 8.310 nan 0.000 0.494 80 L N 2.420 123.554 121.223 -0.148 0.000 2.381 80 L HA 0.603 4.943 4.340 0.000 0.000 0.274 80 L C -0.896 175.881 176.870 -0.155 0.000 0.988 80 L CA -0.467 54.119 54.840 -0.423 0.000 0.824 80 L CB 1.488 43.090 42.059 -0.762 0.000 1.263 80 L HN 0.604 nan 8.230 nan 0.000 0.410 81 K N 4.119 124.434 120.400 -0.142 0.000 2.270 81 K HA 0.806 5.126 4.320 0.000 0.000 0.255 81 K C -1.459 175.049 176.600 -0.153 0.000 0.936 81 K CA -0.501 55.746 56.287 -0.066 0.000 0.809 81 K CB 2.041 34.550 32.500 0.016 0.000 1.131 81 K HN 0.664 nan 8.250 nan 0.000 0.427 82 A N 2.407 125.130 122.820 -0.162 0.000 2.343 82 A HA 0.540 4.860 4.320 0.000 0.000 0.308 82 A C -0.646 176.853 177.584 -0.142 0.000 1.092 82 A CA -0.611 51.301 52.037 -0.208 0.000 0.751 82 A CB 1.310 20.130 19.000 -0.300 0.000 1.203 82 A HN 0.801 nan 8.150 nan 0.000 0.452 83 T N -0.033 114.460 114.554 -0.101 0.000 2.907 83 T HA 0.874 5.224 4.350 0.000 0.000 0.290 83 T C -0.660 174.010 174.700 -0.050 0.000 1.066 83 T CA -0.446 61.614 62.100 -0.067 0.000 1.012 83 T CB 1.892 70.732 68.868 -0.046 0.000 1.184 83 T HN 1.555 nan 8.240 nan 0.000 0.522 84 N N -1.256 117.419 118.700 -0.041 0.000 3.356 84 N HA 0.303 5.043 4.740 0.000 0.000 0.246 84 N C 1.173 176.665 175.510 -0.030 0.000 1.480 84 N CA -0.265 52.764 53.050 -0.035 0.000 0.877 84 N CB 0.190 38.655 38.487 -0.037 0.000 1.431 84 N HN 0.876 nan 8.380 nan 0.000 0.500 85 G N -0.153 108.628 108.800 -0.031 0.000 2.507 85 G HA2 -0.260 3.700 3.960 0.000 0.000 0.221 85 G HA3 -0.260 3.700 3.960 0.000 0.000 0.221 85 G C 0.856 175.747 174.900 -0.015 0.000 1.119 85 G CA 1.588 46.674 45.100 -0.023 0.000 0.751 85 G HN 0.561 nan 8.290 nan 0.000 0.574 86 S N -0.562 115.130 115.700 -0.012 0.000 2.425 86 S HA 0.410 4.880 4.470 0.000 0.000 0.225 86 S C 1.069 175.662 174.600 -0.011 0.000 1.024 86 S CA 0.817 59.014 58.200 -0.005 0.000 0.951 86 S CB 0.201 63.404 63.200 0.006 0.000 0.796 86 S HN 0.931 nan 8.310 nan 0.000 0.498 87 G N 0.186 108.974 108.800 -0.020 0.000 2.335 87 G HA2 0.466 4.426 3.960 0.000 0.000 0.291 87 G HA3 0.466 4.426 3.960 0.000 0.000 0.291 87 G C -1.971 172.905 174.900 -0.041 0.000 1.261 87 G CA -0.581 44.503 45.100 -0.026 0.000 0.871 87 G HN 0.293 nan 8.290 nan 0.000 0.491 88 Q N -1.557 118.215 119.800 -0.047 0.000 2.991 88 Q HA 0.847 5.187 4.340 0.000 0.000 0.322 88 Q C -0.947 175.005 176.000 -0.080 0.000 0.978 88 Q CA -0.802 54.962 55.803 -0.066 0.000 0.787 88 Q CB 2.289 30.996 28.738 -0.052 0.000 1.492 88 Q HN 2.137 nan 8.270 nan 0.000 0.498 89 A N 0.374 123.139 122.820 -0.092 0.000 2.547 89 A HA 0.614 4.934 4.320 0.000 0.000 0.298 89 A C -1.273 176.351 177.584 0.066 0.000 1.062 89 A CA -0.485 51.516 52.037 -0.060 0.000 0.748 89 A CB 1.991 20.822 19.000 -0.282 0.000 1.288 89 A HN 0.575 nan 8.150 nan 0.000 0.396 90 T N 1.316 115.984 114.554 0.190 0.000 2.863 90 T HA 0.750 5.100 4.350 0.000 0.000 0.285 90 T C -0.325 174.488 174.700 0.188 0.000 1.009 90 T CA -0.420 61.779 62.100 0.166 0.000 0.989 90 T CB 1.618 70.487 68.868 0.002 0.000 1.004 90 T HN 1.262 nan 8.240 nan 0.000 0.455 91 S N 1.822 117.508 115.700 -0.024 0.000 2.672 91 S HA 0.650 5.120 4.470 0.000 0.000 0.291 91 S C -0.894 173.580 174.600 -0.210 0.000 1.145 91 S CA -0.482 57.497 58.200 -0.368 0.000 1.013 91 S CB 1.086 63.595 63.200 -1.153 0.000 1.017 91 S HN 0.621 nan 8.310 nan 0.000 0.487 92 T N 3.680 118.149 114.554 -0.142 0.000 2.863 92 T HA 0.888 5.238 4.350 0.000 0.000 0.285 92 T C -0.529 174.158 174.700 -0.022 0.000 1.009 92 T CA -0.326 61.731 62.100 -0.072 0.000 0.989 92 T CB 1.526 70.362 68.868 -0.053 0.000 1.004 92 T HN 1.084 nan 8.240 nan 0.000 0.455 93 A N 2.288 125.124 122.820 0.027 0.000 2.602 93 A HA 0.815 5.135 4.320 0.000 0.000 0.290 93 A C -1.368 176.340 177.584 0.207 0.000 1.114 93 A CA -0.784 51.334 52.037 0.136 0.000 0.683 93 A CB 1.621 20.782 19.000 0.268 0.000 1.281 93 A HN 0.660 nan 8.150 nan 0.000 0.416 94 E N -0.597 119.768 120.200 0.274 0.000 2.202 94 E HA 0.631 4.981 4.350 0.000 0.000 0.272 94 E C -1.515 175.319 176.600 0.389 0.000 0.951 94 E CA -0.449 56.120 56.400 0.282 0.000 0.813 94 E CB 1.698 31.498 29.700 0.166 0.000 1.151 94 E HN 0.705 nan 8.360 nan 0.000 0.398 95 L N 4.978 126.433 121.223 0.386 0.000 2.342 95 L HA 0.515 4.855 4.340 0.000 0.000 0.276 95 L C -2.057 174.914 176.870 0.168 0.000 0.997 95 L CA -0.778 54.225 54.840 0.272 0.000 0.838 95 L CB 1.297 43.529 42.059 0.288 0.000 1.224 95 L HN 0.520 nan 8.230 nan 0.000 0.416 96 L N 6.390 127.664 121.223 0.086 0.000 2.305 96 L HA 0.686 5.026 4.340 0.000 0.000 0.284 96 L C -1.166 175.723 176.870 0.031 0.000 1.013 96 L CA -0.287 54.590 54.840 0.062 0.000 0.819 96 L CB 1.819 43.906 42.059 0.047 0.000 1.227 96 L HN 0.415 nan 8.230 nan 0.000 0.417 97 V N 5.407 125.342 119.914 0.036 0.000 2.398 97 V HA 0.557 4.677 4.120 0.000 0.000 0.286 97 V C -0.025 176.078 176.094 0.015 0.000 1.026 97 V CA -0.818 61.493 62.300 0.018 0.000 0.868 97 V CB 1.327 33.165 31.823 0.025 0.000 0.982 97 V HN 0.594 nan 8.190 nan 0.000 0.443 98 K N 2.943 123.346 120.400 0.006 0.000 2.123 98 K HA 0.718 5.038 4.320 0.000 0.000 0.259 98 K C 0.076 176.679 176.600 0.004 0.000 0.960 98 K CA -0.491 55.799 56.287 0.006 0.000 0.872 98 K CB 1.913 34.414 32.500 0.002 0.000 1.079 98 K HN 0.759 nan 8.250 nan 0.000 0.440 99 A N 1.860 124.684 122.820 0.006 0.000 2.450 99 A HA 0.057 4.377 4.320 0.000 0.000 0.255 99 A C 0.098 177.683 177.584 0.002 0.000 1.096 99 A CA -0.074 51.966 52.037 0.005 0.000 0.778 99 A CB -0.138 18.866 19.000 0.007 0.000 1.031 99 A HN 0.683 nan 8.150 nan 0.000 0.494 100 E N 1.722 121.923 120.200 0.001 0.000 2.166 100 E HA 0.266 4.616 4.350 0.000 0.000 0.279 100 E C 0.186 176.786 176.600 0.001 0.000 1.095 100 E CA 0.166 56.565 56.400 -0.001 0.000 0.888 100 E CB 0.329 30.028 29.700 -0.002 0.000 1.041 100 E HN 0.775 nan 8.360 nan 0.000 0.414 101 T N 0.300 114.855 114.554 0.001 0.000 2.926 101 T HA 0.852 5.202 4.350 0.000 0.000 0.289 101 T C -0.642 174.059 174.700 0.001 0.000 1.054 101 T CA -0.945 61.155 62.100 0.001 0.000 1.015 101 T CB 1.966 70.835 68.868 0.002 0.000 1.167 101 T HN 0.354 nan 8.240 nan 0.000 0.526 102 A N 1.384 124.204 122.820 0.001 0.000 2.513 102 A HA 0.740 5.060 4.320 0.000 0.000 0.296 102 A C -3.286 174.298 177.584 0.000 0.000 1.052 102 A CA -1.563 50.474 52.037 0.001 0.000 0.714 102 A CB 0.904 19.904 19.000 0.001 0.000 1.279 102 A HN 0.638 nan 8.150 nan 0.000 0.397 103 P HA 0.308 nan 4.420 nan 0.000 0.268 103 P C -2.534 174.767 177.300 0.001 0.000 1.208 103 P CA -0.618 62.485 63.100 0.006 0.000 0.777 103 P CB -0.267 31.441 31.700 0.013 0.000 0.875 104 P HA -0.006 nan 4.420 nan 0.000 0.263 104 P C -0.439 176.859 177.300 -0.003 0.000 1.175 104 P CA 0.819 63.897 63.100 -0.036 0.000 0.761 104 P CB 0.109 31.790 31.700 -0.031 0.000 0.794 105 N N 2.159 120.832 118.700 -0.045 0.000 2.249 105 N HA 0.402 5.142 4.740 0.000 0.000 0.296 105 N C -1.703 173.793 175.510 -0.022 0.000 1.051 105 N CA -0.619 52.451 53.050 0.033 0.000 0.815 105 N CB 0.632 39.137 38.487 0.030 0.000 1.487 105 N HN 0.024 nan 8.380 nan 0.000 0.475 106 F N 3.284 123.229 119.950 -0.009 0.000 2.368 106 F HA 0.229 4.756 4.527 0.000 0.000 0.362 106 F C 1.445 177.251 175.800 0.012 0.000 1.137 106 F CA -0.582 57.416 58.000 -0.003 0.000 1.161 106 F CB 0.794 39.786 39.000 -0.014 0.000 1.265 106 F HN 0.337 nan 8.300 nan 0.000 0.530 107 V N 1.545 121.528 119.914 0.115 0.000 2.548 107 V HA -0.150 3.970 4.120 0.000 0.000 0.249 107 V C 0.777 176.938 176.094 0.113 0.000 1.055 107 V CA 1.244 63.600 62.300 0.094 0.000 1.065 107 V CB -0.543 31.312 31.823 0.054 0.000 0.681 107 V HN 0.682 nan 8.190 nan 0.000 0.462 108 Q N 0.761 120.651 119.800 0.150 0.000 2.310 108 Q HA 0.392 4.732 4.340 0.000 0.000 0.270 108 Q C -0.846 175.288 176.000 0.224 0.000 1.025 108 Q CA -0.653 55.239 55.803 0.148 0.000 0.772 108 Q CB 1.641 30.451 28.738 0.121 0.000 1.253 108 Q HN 0.459 nan 8.270 nan 0.000 0.450 109 R N 2.300 122.893 120.500 0.154 0.000 2.573 109 R HA 0.382 4.722 4.340 0.000 0.000 0.272 109 R C -0.148 176.197 176.300 0.076 0.000 1.009 109 R CA -1.005 55.157 56.100 0.104 0.000 1.059 109 R CB 0.650 30.937 30.300 -0.022 0.000 1.112 109 R HN 0.454 nan 8.270 nan 0.000 0.517 110 L N 1.662 122.912 121.223 0.046 0.000 2.489 110 L HA -0.100 4.240 4.340 0.000 0.000 0.285 110 L C 0.043 176.933 176.870 0.033 0.000 1.259 110 L CA 1.367 56.244 54.840 0.062 0.000 0.828 110 L CB 0.165 42.253 42.059 0.049 0.000 1.094 110 L HN 0.472 nan 8.230 nan 0.000 0.524 111 Q N 1.703 121.525 119.800 0.036 0.000 2.289 111 Q HA 0.331 4.671 4.340 0.000 0.000 0.270 111 Q C -0.931 175.075 176.000 0.010 0.000 1.038 111 Q CA -0.611 55.203 55.803 0.019 0.000 0.812 111 Q CB 1.791 30.540 28.738 0.019 0.000 1.300 111 Q HN 0.623 nan 8.270 nan 0.000 0.427 112 S N 3.581 119.286 115.700 0.008 0.000 2.549 112 S HA 0.456 4.926 4.470 0.000 0.000 0.283 112 S C 0.305 174.902 174.600 -0.006 0.000 1.320 112 S CA 0.092 58.295 58.200 0.006 0.000 1.058 112 S CB 0.091 63.298 63.200 0.011 0.000 0.882 112 S HN 0.482 nan 8.310 nan 0.000 0.498 113 M N 0.975 120.565 119.600 -0.017 0.000 2.371 113 M HA 0.480 4.960 4.480 0.000 0.000 0.287 113 M C -1.358 174.927 176.300 -0.025 0.000 1.149 113 M CA -0.752 54.534 55.300 -0.024 0.000 0.929 113 M CB 2.006 34.585 32.600 -0.034 0.000 1.683 113 M HN 0.259 nan 8.290 nan 0.000 0.470 114 T N 3.148 117.690 114.554 -0.019 0.000 2.758 114 T HA 0.689 5.039 4.350 0.000 0.000 0.285 114 T C 0.104 174.788 174.700 -0.027 0.000 0.981 114 T CA -0.570 61.520 62.100 -0.017 0.000 0.965 114 T CB 1.365 70.228 68.868 -0.008 0.000 0.927 114 T HN 0.664 nan 8.240 nan 0.000 0.448 115 V N 1.158 121.051 119.914 -0.035 0.000 3.084 115 V HA 0.755 4.875 4.120 0.000 0.000 0.311 115 V C -0.853 175.210 176.094 -0.053 0.000 1.311 115 V CA -1.555 60.717 62.300 -0.047 0.000 1.062 115 V CB 1.685 33.471 31.823 -0.063 0.000 1.113 115 V HN 0.499 nan 8.190 nan 0.000 0.468 116 R N 1.351 121.810 120.500 -0.068 0.000 2.312 116 R HA 0.393 4.733 4.340 0.000 0.000 0.311 116 R C -0.093 176.129 176.300 -0.130 0.000 1.004 116 R CA -0.378 55.674 56.100 -0.080 0.000 0.902 116 R CB 1.170 31.428 30.300 -0.070 0.000 1.073 116 R HN 1.002 nan 8.270 nan 0.000 0.457 117 Q N 0.561 120.272 119.800 -0.150 0.000 2.485 117 Q HA -0.070 4.270 4.340 0.000 0.000 0.348 117 Q C 0.686 176.483 176.000 -0.339 0.000 1.097 117 Q CA 1.833 57.462 55.803 -0.290 0.000 1.079 117 Q CB 0.167 28.770 28.738 -0.225 0.000 1.108 117 Q HN 0.892 nan 8.270 nan 0.000 0.400 118 G N 2.484 110.971 108.800 -0.522 0.000 2.176 118 G HA2 -0.263 3.697 3.960 0.000 0.000 0.253 118 G HA3 -0.263 3.697 3.960 0.000 0.000 0.253 118 G C -0.003 174.775 174.900 -0.202 0.000 0.979 118 G CA 0.164 45.057 45.100 -0.344 0.000 0.641 118 G HN 0.677 nan 8.290 nan 0.000 0.530 119 S N -0.020 115.567 115.700 -0.188 0.000 2.603 119 S HA 0.485 4.955 4.470 0.000 0.000 0.268 119 S C 0.293 174.817 174.600 -0.127 0.000 1.317 119 S CA -0.088 58.034 58.200 -0.130 0.000 1.012 119 S CB 1.609 64.743 63.200 -0.111 0.000 0.926 119 S HN 0.609 nan 8.310 nan 0.000 0.539 120 Q N 1.522 121.261 119.800 -0.102 0.000 2.279 120 Q HA 0.477 4.817 4.340 0.000 0.000 0.256 120 Q C -1.532 174.406 176.000 -0.103 0.000 0.937 120 Q CA -0.388 55.353 55.803 -0.102 0.000 0.933 120 Q CB 0.585 29.275 28.738 -0.080 0.000 1.189 120 Q HN 0.456 nan 8.270 nan 0.000 0.417 121 V N 4.292 124.131 119.914 -0.124 0.000 2.604 121 V HA 0.544 4.664 4.120 0.000 0.000 0.305 121 V C -0.697 175.330 176.094 -0.113 0.000 1.043 121 V CA -0.864 61.365 62.300 -0.118 0.000 0.888 121 V CB 1.876 33.613 31.823 -0.143 0.000 0.995 121 V HN 0.778 nan 8.190 nan 0.000 0.429 122 R N 4.006 124.457 120.500 -0.081 0.000 2.468 122 R HA 0.629 4.969 4.340 0.000 0.000 0.302 122 R C -1.712 174.572 176.300 -0.026 0.000 1.041 122 R CA -0.327 55.739 56.100 -0.056 0.000 0.899 122 R CB 0.833 31.111 30.300 -0.037 0.000 1.167 122 R HN 0.728 nan 8.270 nan 0.000 0.483 123 L N 5.306 126.523 121.223 -0.010 0.000 2.264 123 L HA 0.456 4.796 4.340 0.000 0.000 0.289 123 L C -0.144 176.817 176.870 0.152 0.000 1.044 123 L CA -0.430 54.445 54.840 0.058 0.000 0.807 123 L CB 1.389 43.489 42.059 0.067 0.000 1.192 123 L HN 0.638 nan 8.230 nan 0.000 0.425 124 Q N 3.137 123.031 119.800 0.157 0.000 2.372 124 Q HA 0.802 5.142 4.340 0.000 0.000 0.273 124 Q C -1.029 175.109 176.000 0.231 0.000 1.078 124 Q CA -1.017 54.916 55.803 0.217 0.000 0.806 124 Q CB 2.823 31.652 28.738 0.152 0.000 1.332 124 Q HN 0.423 nan 8.270 nan 0.000 0.435 125 V N -0.987 119.105 119.914 0.297 0.000 3.158 125 V HA 0.779 4.899 4.120 0.000 0.000 0.315 125 V C -0.904 175.336 176.094 0.243 0.000 1.148 125 V CA -1.154 61.316 62.300 0.284 0.000 1.042 125 V CB 2.163 34.199 31.823 0.355 0.000 1.101 125 V HN 0.934 nan 8.190 nan 0.000 0.448 126 R N 0.509 121.113 120.500 0.174 0.000 2.538 126 R HA 0.821 5.161 4.340 0.000 0.000 0.292 126 R C -2.118 174.161 176.300 -0.035 0.000 1.008 126 R CA -0.408 55.762 56.100 0.117 0.000 0.896 126 R CB 2.278 32.634 30.300 0.093 0.000 1.187 126 R HN 0.785 nan 8.270 nan 0.000 0.440 127 V N 2.781 122.655 119.914 -0.066 0.000 2.686 127 V HA 0.475 4.595 4.120 0.000 0.000 0.306 127 V C -0.274 175.754 176.094 -0.110 0.000 1.065 127 V CA -0.740 61.377 62.300 -0.306 0.000 0.894 127 V CB 2.175 33.647 31.823 -0.585 0.000 1.004 127 V HN 0.950 nan 8.190 nan 0.000 0.424 128 T N 0.667 115.150 114.554 -0.118 0.000 2.912 128 T HA 0.963 5.313 4.350 0.000 0.000 0.288 128 T C -0.117 174.549 174.700 -0.057 0.000 1.030 128 T CA -0.375 61.697 62.100 -0.048 0.000 1.020 128 T CB 2.103 70.959 68.868 -0.021 0.000 1.056 128 T HN 1.404 nan 8.240 nan 0.000 0.480 129 G N 0.514 109.298 108.800 -0.027 0.000 2.519 129 G HA2 0.558 4.518 3.960 0.000 0.000 0.292 129 G HA3 0.558 4.518 3.960 0.000 0.000 0.292 129 G C -1.939 172.957 174.900 -0.007 0.000 1.507 129 G CA -0.944 44.143 45.100 -0.021 0.000 0.806 129 G HN 0.912 nan 8.290 nan 0.000 0.523 130 I N 1.716 122.284 120.570 -0.004 0.000 2.497 130 I HA 0.305 4.475 4.170 0.000 0.000 0.284 130 I C -2.461 173.656 176.117 0.001 0.000 1.060 130 I CA -1.976 59.324 61.300 0.001 0.000 1.071 130 I CB 3.008 41.009 38.000 0.001 0.000 1.216 130 I HN 0.184 nan 8.210 nan 0.000 0.442 131 P HA 0.102 nan 4.420 nan 0.000 0.273 131 P C -0.335 176.968 177.300 0.005 0.000 1.250 131 P CA -0.250 62.853 63.100 0.006 0.000 0.793 131 P CB 0.298 32.003 31.700 0.008 0.000 1.011 132 T N 2.907 117.468 114.554 0.012 0.000 2.822 132 T HA 0.077 4.427 4.350 0.000 0.000 0.288 132 T C -2.030 172.678 174.700 0.013 0.000 0.991 132 T CA -0.318 61.794 62.100 0.020 0.000 1.176 132 T CB -1.078 67.811 68.868 0.034 0.000 0.951 132 T HN 0.329 nan 8.240 nan 0.000 0.526 133 P HA 0.167 nan 4.420 nan 0.000 0.269 133 P C -0.565 176.724 177.300 -0.018 0.000 1.209 133 P CA -0.442 62.638 63.100 -0.033 0.000 0.776 133 P CB 0.442 32.083 31.700 -0.099 0.000 0.876 134 V N 3.911 123.813 119.914 -0.020 0.000 2.406 134 V HA 0.161 4.281 4.120 0.000 0.000 0.272 134 V C 0.283 176.344 176.094 -0.056 0.000 1.043 134 V CA -0.290 62.008 62.300 -0.004 0.000 0.915 134 V CB 1.355 33.188 31.823 0.017 0.000 0.988 134 V HN 0.224 nan 8.190 nan 0.000 0.466 135 V N 6.227 126.084 119.914 -0.094 0.000 2.435 135 V HA 0.545 4.665 4.120 0.000 0.000 0.290 135 V C -0.053 175.990 176.094 -0.086 0.000 1.030 135 V CA -0.751 61.411 62.300 -0.230 0.000 0.881 135 V CB 1.737 33.142 31.823 -0.697 0.000 0.983 135 V HN 0.865 nan 8.190 nan 0.000 0.445 136 K N 3.514 123.864 120.400 -0.084 0.000 2.435 136 K HA 0.696 5.016 4.320 0.000 0.000 0.251 136 K C -1.543 174.976 176.600 -0.135 0.000 0.954 136 K CA -0.509 55.766 56.287 -0.019 0.000 0.820 136 K CB 2.402 34.886 32.500 -0.027 0.000 1.292 136 K HN 0.395 nan 8.250 nan 0.000 0.436 137 F N 1.204 121.066 119.950 -0.147 0.000 2.458 137 F HA 0.497 5.024 4.527 -0.000 0.000 0.330 137 F C -0.438 175.139 175.800 -0.371 0.000 1.082 137 F CA -0.328 57.632 58.000 -0.067 0.000 0.995 137 F CB 0.945 39.973 39.000 0.047 0.000 1.170 137 F HN 0.327 nan 8.300 nan 0.000 0.478 138 Y N 0.410 120.823 120.300 0.190 0.000 2.562 138 Y HA 0.546 5.096 4.550 -0.000 0.000 0.345 138 Y C -0.486 175.362 175.900 -0.086 0.000 1.045 138 Y CA -1.260 56.861 58.100 0.036 0.000 1.028 138 Y CB 2.218 40.673 38.460 -0.007 0.000 1.297 138 Y HN 0.427 nan 8.280 nan 0.000 0.463 139 R N 1.721 122.180 120.500 -0.069 0.000 2.439 139 R HA 0.345 4.685 4.340 0.000 0.000 0.310 139 R C -1.287 174.918 176.300 -0.158 0.000 0.955 139 R CA -0.476 55.398 56.100 -0.376 0.000 0.853 139 R CB 0.720 30.667 30.300 -0.588 0.000 1.171 139 R HN 0.837 nan 8.270 nan 0.000 0.449 140 D N 3.647 123.973 120.400 -0.124 0.000 2.701 140 D HA -0.196 4.444 4.640 0.000 0.000 0.235 140 D C 0.870 177.155 176.300 -0.025 0.000 1.155 140 D CA 2.139 56.105 54.000 -0.056 0.000 0.649 140 D CB -0.974 39.794 40.800 -0.054 0.000 1.050 140 D HN 1.053 nan 8.370 nan 0.000 0.425 141 G N -1.875 106.924 108.800 -0.001 0.000 2.225 141 G HA2 -0.117 3.843 3.960 0.000 0.000 0.254 141 G HA3 -0.117 3.843 3.960 0.000 0.000 0.254 141 G C 0.428 175.398 174.900 0.117 0.000 0.988 141 G CA 0.361 45.459 45.100 -0.004 0.000 0.625 141 G HN 1.289 nan 8.290 nan 0.000 0.527 142 A N 0.392 123.289 122.820 0.129 0.000 2.276 142 A HA 0.692 5.012 4.320 0.000 0.000 0.316 142 A C 0.256 177.919 177.584 0.132 0.000 1.229 142 A CA 0.361 52.470 52.037 0.119 0.000 0.851 142 A CB 0.683 19.688 19.000 0.008 0.000 1.165 142 A HN 0.620 nan 8.150 nan 0.000 0.513 143 E N 3.068 123.303 120.200 0.058 0.000 2.376 143 E HA 0.208 4.558 4.350 0.000 0.000 0.266 143 E C -0.601 175.861 176.600 -0.230 0.000 1.009 143 E CA -0.116 56.062 56.400 -0.370 0.000 0.902 143 E CB 0.335 29.817 29.700 -0.364 0.000 0.972 143 E HN 0.578 nan 8.360 nan 0.000 0.439 144 I N 4.129 124.563 120.570 -0.227 0.000 2.474 144 I HA 0.053 4.223 4.170 0.000 0.000 0.287 144 I C 0.334 176.388 176.117 -0.103 0.000 1.048 144 I CA -0.128 61.090 61.300 -0.137 0.000 1.383 144 I CB 1.176 39.158 38.000 -0.031 0.000 1.412 144 I HN 0.573 nan 8.210 nan 0.000 0.531 145 Q N 4.687 124.422 119.800 -0.108 0.000 2.372 145 Q HA 0.199 4.539 4.340 0.000 0.000 0.259 145 Q C -0.226 175.757 176.000 -0.028 0.000 0.993 145 Q CA -0.340 55.426 55.803 -0.063 0.000 0.854 145 Q CB 1.414 30.112 28.738 -0.065 0.000 1.231 145 Q HN 0.726 nan 8.270 nan 0.000 0.462 146 S N 2.620 118.319 115.700 -0.003 0.000 2.593 146 S HA 0.168 4.638 4.470 0.000 0.000 0.300 146 S C -0.459 174.162 174.600 0.035 0.000 1.267 146 S CA 0.782 58.994 58.200 0.020 0.000 1.065 146 S CB 0.051 63.256 63.200 0.009 0.000 0.807 146 S HN 0.750 nan 8.310 nan 0.000 0.499 147 S N 4.313 120.057 115.700 0.073 0.000 2.661 147 S HA 0.359 4.829 4.470 0.000 0.000 0.268 147 S C 0.689 175.341 174.600 0.086 0.000 1.162 147 S CA -0.942 57.302 58.200 0.073 0.000 0.817 147 S CB 0.188 63.439 63.200 0.085 0.000 1.141 147 S HN 0.503 nan 8.310 nan 0.000 0.477 148 L N 0.753 122.015 121.223 0.066 0.000 2.079 148 L HA -0.113 4.227 4.340 0.000 0.000 0.210 148 L C 1.653 178.550 176.870 0.046 0.000 1.081 148 L CA 1.829 56.695 54.840 0.044 0.000 0.752 148 L CB -0.695 41.384 42.059 0.033 0.000 0.896 148 L HN 0.704 nan 8.230 nan 0.000 0.433 149 D N -0.905 119.563 120.400 0.113 0.000 2.194 149 D HA -0.027 4.613 4.640 0.000 0.000 0.204 149 D C 0.060 176.315 176.300 -0.076 0.000 0.964 149 D CA 1.090 55.142 54.000 0.087 0.000 0.846 149 D CB 0.182 41.148 40.800 0.277 0.000 0.962 149 D HN 0.109 nan 8.370 nan 0.000 0.490 150 F N 0.957 120.906 119.950 -0.001 0.000 2.691 150 F HA 0.300 4.827 4.527 -0.000 0.000 0.371 150 F C 0.053 175.824 175.800 -0.050 0.000 1.159 150 F CA -0.844 57.148 58.000 -0.014 0.000 1.174 150 F CB 0.935 39.939 39.000 0.006 0.000 1.419 150 F HN -0.388 nan 8.300 nan 0.000 0.514 151 Q N 3.176 122.989 119.800 0.022 0.000 2.337 151 Q HA 0.543 4.883 4.340 0.000 0.000 0.255 151 Q C -0.620 175.337 176.000 -0.070 0.000 0.997 151 Q CA -0.166 55.629 55.803 -0.014 0.000 0.925 151 Q CB 0.960 29.678 28.738 -0.032 0.000 1.212 151 Q HN 0.563 nan 8.270 nan 0.000 0.436 152 I N 2.748 123.271 120.570 -0.078 0.000 2.359 152 I HA 0.365 4.535 4.170 0.000 0.000 0.294 152 I C -0.167 175.913 176.117 -0.062 0.000 0.987 152 I CA -0.347 60.861 61.300 -0.153 0.000 1.225 152 I CB 1.610 39.500 38.000 -0.183 0.000 1.366 152 I HN 0.592 nan 8.210 nan 0.000 0.466 153 S N 5.076 120.748 115.700 -0.046 0.000 2.588 153 S HA 0.547 5.017 4.470 0.000 0.000 0.275 153 S C -1.085 173.502 174.600 -0.022 0.000 1.130 153 S CA -0.868 57.320 58.200 -0.021 0.000 0.855 153 S CB 2.219 65.399 63.200 -0.033 0.000 1.116 153 S HN 0.651 nan 8.310 nan 0.000 0.472 154 Q N 0.275 120.029 119.800 -0.077 0.000 2.353 154 Q HA 0.538 4.878 4.340 0.000 0.000 0.268 154 Q C -1.532 174.355 176.000 -0.187 0.000 1.045 154 Q CA -0.332 55.334 55.803 -0.228 0.000 0.811 154 Q CB 1.712 30.277 28.738 -0.287 0.000 1.305 154 Q HN 0.827 nan 8.270 nan 0.000 0.447 155 E N 3.153 123.223 120.200 -0.218 0.000 2.460 155 E HA 0.390 4.740 4.350 0.000 0.000 0.249 155 E C -0.134 176.380 176.600 -0.144 0.000 0.962 155 E CA 0.266 56.585 56.400 -0.135 0.000 0.787 155 E CB 0.756 30.407 29.700 -0.082 0.000 1.341 155 E HN 0.985 nan 8.360 nan 0.000 0.407 156 G N 4.199 112.920 108.800 -0.133 0.000 2.583 156 G HA2 -0.358 3.602 3.960 0.000 0.000 0.292 156 G HA3 -0.358 3.602 3.960 0.000 0.000 0.292 156 G C 0.323 175.120 174.900 -0.172 0.000 1.203 156 G CA 0.463 45.497 45.100 -0.109 0.000 0.987 156 G HN 0.703 nan 8.290 nan 0.000 0.554 157 D N 0.280 120.619 120.400 -0.103 0.000 2.460 157 D HA 0.411 5.051 4.640 0.000 0.000 0.229 157 D C 0.495 176.786 176.300 -0.015 0.000 1.170 157 D CA -0.170 53.796 54.000 -0.057 0.000 0.827 157 D CB 0.359 41.180 40.800 0.035 0.000 0.973 157 D HN 0.498 nan 8.370 nan 0.000 0.496 158 L N 1.288 122.438 121.223 -0.121 0.000 2.280 158 L HA 0.408 4.748 4.340 0.000 0.000 0.287 158 L C -1.657 175.165 176.870 -0.080 0.000 1.023 158 L CA -0.855 53.984 54.840 -0.002 0.000 0.819 158 L CB 0.710 42.770 42.059 0.000 0.000 1.212 158 L HN -0.124 nan 8.230 nan 0.000 0.420 159 Y N 2.781 123.150 120.300 0.116 0.000 2.360 159 Y HA 0.724 5.274 4.550 -0.000 0.000 0.337 159 Y C 0.407 176.456 175.900 0.249 0.000 1.039 159 Y CA -0.537 57.688 58.100 0.208 0.000 1.109 159 Y CB 2.077 40.731 38.460 0.324 0.000 1.201 159 Y HN 0.562 nan 8.280 nan 0.000 0.458 160 S N 2.881 118.732 115.700 0.253 0.000 2.549 160 S HA 0.624 5.094 4.470 0.000 0.000 0.280 160 S C -1.873 172.624 174.600 -0.170 0.000 1.109 160 S CA -0.658 57.593 58.200 0.086 0.000 0.905 160 S CB 1.911 65.130 63.200 0.032 0.000 1.081 160 S HN 0.477 nan 8.310 nan 0.000 0.477 161 L N 3.188 124.288 121.223 -0.204 0.000 2.349 161 L HA 0.720 5.060 4.340 0.000 0.000 0.278 161 L C -1.618 175.175 176.870 -0.130 0.000 0.996 161 L CA -0.690 53.981 54.840 -0.281 0.000 0.825 161 L CB 1.266 43.136 42.059 -0.315 0.000 1.243 161 L HN 0.610 nan 8.230 nan 0.000 0.412 162 L N 6.599 127.748 121.223 -0.122 0.000 2.294 162 L HA 0.572 4.912 4.340 0.000 0.000 0.283 162 L C -0.836 175.924 176.870 -0.183 0.000 1.015 162 L CA -0.024 54.744 54.840 -0.120 0.000 0.831 162 L CB 1.019 43.024 42.059 -0.091 0.000 1.217 162 L HN 0.568 nan 8.230 nan 0.000 0.420 163 I N 5.852 126.279 120.570 -0.238 0.000 2.291 163 I HA 0.235 4.405 4.170 0.000 0.000 0.292 163 I C 1.456 177.399 176.117 -0.290 0.000 1.064 163 I CA -0.112 60.942 61.300 -0.410 0.000 1.269 163 I CB 1.438 39.198 38.000 -0.400 0.000 1.418 163 I HN 0.877 nan 8.210 nan 0.000 0.485 164 A N 5.465 128.124 122.820 -0.268 0.000 1.873 164 A HA -0.134 4.186 4.320 0.000 0.000 0.218 164 A C 1.061 178.567 177.584 -0.130 0.000 1.193 164 A CA 1.502 53.448 52.037 -0.153 0.000 0.629 164 A CB -0.090 18.848 19.000 -0.105 0.000 0.826 164 A HN 0.743 nan 8.150 nan 0.000 0.447 165 E N -1.015 119.105 120.200 -0.133 0.000 2.460 165 E HA 0.525 4.875 4.350 0.000 0.000 0.249 165 E C -1.019 175.541 176.600 -0.066 0.000 0.962 165 E CA -0.416 55.937 56.400 -0.078 0.000 0.787 165 E CB 1.473 31.194 29.700 0.034 0.000 1.341 165 E HN 0.497 nan 8.360 nan 0.000 0.407 166 A N 3.379 126.109 122.820 -0.151 0.000 2.354 166 A HA 0.543 4.863 4.320 0.000 0.000 0.269 166 A C -1.206 176.260 177.584 -0.196 0.000 1.109 166 A CA 0.169 52.146 52.037 -0.101 0.000 0.800 166 A CB 0.274 19.207 19.000 -0.110 0.000 1.045 166 A HN 0.599 nan 8.150 nan 0.000 0.489 167 Y N 0.979 121.294 120.300 0.026 0.000 2.665 167 Y HA 0.439 4.989 4.550 -0.000 0.000 0.336 167 Y C -1.673 174.260 175.900 0.055 0.000 1.085 167 Y CA -1.687 56.435 58.100 0.037 0.000 1.096 167 Y CB 1.880 40.367 38.460 0.045 0.000 1.301 167 Y HN 0.465 nan 8.280 nan 0.000 0.493 168 P HA -0.108 nan 4.420 nan 0.000 0.220 168 P C 0.321 177.716 177.300 0.157 0.000 1.148 168 P CA 1.555 64.749 63.100 0.156 0.000 0.803 168 P CB 0.305 32.085 31.700 0.133 0.000 0.782 169 E N -0.717 119.590 120.200 0.178 0.000 2.472 169 E HA -0.111 4.239 4.350 0.000 0.000 0.200 169 E C 1.177 177.885 176.600 0.181 0.000 1.046 169 E CA 0.713 57.198 56.400 0.142 0.000 0.871 169 E CB -0.605 29.157 29.700 0.104 0.000 0.806 169 E HN 0.314 nan 8.360 nan 0.000 0.533 170 D N -0.139 120.403 120.400 0.237 0.000 2.354 170 D HA 0.061 4.701 4.640 0.000 0.000 0.209 170 D C 0.139 176.641 176.300 0.337 0.000 1.015 170 D CA 0.232 54.424 54.000 0.319 0.000 0.867 170 D CB 0.217 41.212 40.800 0.325 0.000 0.933 170 D HN -0.031 nan 8.370 nan 0.000 0.520 171 S N 0.060 115.897 115.700 0.229 0.000 2.573 171 S HA 0.465 4.935 4.470 0.000 0.000 0.277 171 S C 0.810 175.553 174.600 0.239 0.000 1.346 171 S CA 0.302 58.630 58.200 0.212 0.000 1.034 171 S CB 1.344 64.622 63.200 0.130 0.000 0.879 171 S HN 0.440 nan 8.310 nan 0.000 0.528 172 G N 0.757 109.712 108.800 0.258 0.000 2.356 172 G HA2 0.246 4.206 3.960 0.000 0.000 0.288 172 G HA3 0.246 4.206 3.960 0.000 0.000 0.288 172 G C -1.284 173.765 174.900 0.248 0.000 1.302 172 G CA -0.947 44.267 45.100 0.189 0.000 0.887 172 G HN 0.612 nan 8.290 nan 0.000 0.521 173 T N 1.507 116.142 114.554 0.135 0.000 2.727 173 T HA 0.562 4.912 4.350 0.000 0.000 0.298 173 T C -0.868 173.918 174.700 0.142 0.000 0.942 173 T CA 0.221 62.411 62.100 0.150 0.000 0.997 173 T CB 0.181 69.086 68.868 0.062 0.000 0.917 173 T HN 0.346 nan 8.240 nan 0.000 0.487 174 Y N 2.092 122.447 120.300 0.091 0.000 2.352 174 Y HA 0.554 5.104 4.550 -0.000 0.000 0.326 174 Y C 1.004 176.968 175.900 0.106 0.000 1.166 174 Y CA -0.924 57.257 58.100 0.135 0.000 1.182 174 Y CB 1.332 39.894 38.460 0.170 0.000 1.216 174 Y HN 0.681 nan 8.280 nan 0.000 0.474 175 S N 0.204 116.054 115.700 0.250 0.000 2.579 175 S HA 0.862 5.332 4.470 0.000 0.000 0.272 175 S C -1.753 172.930 174.600 0.138 0.000 1.141 175 S CA -0.942 57.334 58.200 0.128 0.000 0.843 175 S CB 1.513 64.733 63.200 0.033 0.000 1.122 175 S HN 0.307 nan 8.310 nan 0.000 0.468 176 V N 1.901 121.813 119.914 -0.003 0.000 2.531 176 V HA 0.591 4.711 4.120 0.000 0.000 0.301 176 V C -0.699 175.413 176.094 0.031 0.000 1.034 176 V CA -0.659 61.575 62.300 -0.110 0.000 0.865 176 V CB 1.440 33.126 31.823 -0.228 0.000 0.995 176 V HN 0.951 nan 8.190 nan 0.000 0.424 177 N N 2.807 121.552 118.700 0.075 0.000 2.400 177 N HA 0.741 5.481 4.740 0.000 0.000 0.288 177 N C -0.593 174.951 175.510 0.056 0.000 1.024 177 N CA -0.156 52.942 53.050 0.080 0.000 0.894 177 N CB 1.862 40.385 38.487 0.059 0.000 1.173 177 N HN 0.970 nan 8.380 nan 0.000 0.487 178 A N 2.148 125.016 122.820 0.081 0.000 2.311 178 A HA 0.595 4.915 4.320 0.000 0.000 0.306 178 A C -0.321 177.258 177.584 -0.008 0.000 1.189 178 A CA -0.615 51.400 52.037 -0.038 0.000 0.791 178 A CB 0.301 19.191 19.000 -0.185 0.000 1.172 178 A HN 0.672 nan 8.150 nan 0.000 0.481 179 T N 0.324 114.868 114.554 -0.017 0.000 2.908 179 T HA 0.817 5.167 4.350 0.000 0.000 0.290 179 T C -0.563 174.132 174.700 -0.008 0.000 1.034 179 T CA -0.617 61.481 62.100 -0.003 0.000 1.010 179 T CB 1.726 70.598 68.868 0.007 0.000 1.068 179 T HN 1.121 nan 8.240 nan 0.000 0.481 180 N N -0.501 118.197 118.700 -0.003 0.000 3.106 180 N HA 0.280 5.020 4.740 0.000 0.000 0.253 180 N C 0.966 176.477 175.510 0.003 0.000 1.506 180 N CA -0.214 52.836 53.050 -0.001 0.000 0.876 180 N CB 0.790 39.274 38.487 -0.005 0.000 1.452 180 N HN 0.646 nan 8.380 nan 0.000 0.542 181 S N -1.321 114.382 115.700 0.004 0.000 2.442 181 S HA -0.136 4.334 4.470 0.000 0.000 0.236 181 S C 1.393 175.996 174.600 0.004 0.000 1.007 181 S CA 1.573 59.776 58.200 0.005 0.000 0.965 181 S CB -0.938 62.266 63.200 0.006 0.000 0.773 181 S HN 0.968 nan 8.310 nan 0.000 0.504 182 V N -3.053 116.863 119.914 0.003 0.000 3.528 182 V HA 0.764 4.884 4.120 0.000 0.000 0.294 182 V C 0.736 176.833 176.094 0.004 0.000 1.404 182 V CA 0.059 62.361 62.300 0.004 0.000 1.065 182 V CB -0.398 31.427 31.823 0.003 0.000 0.904 182 V HN 0.736 nan 8.190 nan 0.000 0.435 183 G N 0.278 109.081 108.800 0.004 0.000 2.315 183 G HA2 0.539 4.499 3.960 0.000 0.000 0.294 183 G HA3 0.539 4.499 3.960 0.000 0.000 0.294 183 G C -1.688 173.218 174.900 0.010 0.000 1.300 183 G CA -0.379 44.725 45.100 0.007 0.000 0.843 183 G HN 0.546 nan 8.290 nan 0.000 0.527 184 R N -0.326 120.185 120.500 0.017 0.000 2.663 184 R HA 0.813 5.153 4.340 0.000 0.000 0.267 184 R C -1.730 174.602 176.300 0.054 0.000 1.038 184 R CA 0.026 56.143 56.100 0.028 0.000 0.886 184 R CB 1.384 31.692 30.300 0.014 0.000 1.249 184 R HN 2.015 nan 8.270 nan 0.000 0.463 185 A N 1.258 124.145 122.820 0.113 0.000 2.539 185 A HA 0.753 5.073 4.320 0.000 0.000 0.296 185 A C -1.310 176.384 177.584 0.183 0.000 1.073 185 A CA -0.585 51.558 52.037 0.176 0.000 0.700 185 A CB 2.250 21.441 19.000 0.319 0.000 1.296 185 A HN 0.657 nan 8.150 nan 0.000 0.405 186 T N 1.077 115.590 114.554 -0.068 0.000 2.921 186 T HA 0.614 4.964 4.350 0.000 0.000 0.297 186 T C -0.774 173.646 174.700 -0.467 0.000 1.013 186 T CA -0.358 61.617 62.100 -0.208 0.000 0.990 186 T CB 1.514 70.305 68.868 -0.128 0.000 1.023 186 T HN 0.855 nan 8.240 nan 0.000 0.447 187 S N 2.436 117.766 115.700 -0.616 0.000 2.605 187 S HA 0.765 5.235 4.470 0.000 0.000 0.308 187 S C -0.337 174.114 174.600 -0.248 0.000 1.113 187 S CA -0.549 57.313 58.200 -0.563 0.000 1.049 187 S CB 0.645 63.297 63.200 -0.915 0.000 1.001 187 S HN 0.913 nan 8.310 nan 0.000 0.480 188 T N 1.689 116.154 114.554 -0.148 0.000 2.907 188 T HA 0.933 5.283 4.350 0.000 0.000 0.292 188 T C -0.385 174.309 174.700 -0.011 0.000 1.043 188 T CA -0.561 61.512 62.100 -0.044 0.000 1.003 188 T CB 1.578 70.424 68.868 -0.036 0.000 1.084 188 T HN 1.065 nan 8.240 nan 0.000 0.483 189 A N 1.251 124.103 122.820 0.052 0.000 2.588 189 A HA 0.827 5.147 4.320 0.000 0.000 0.290 189 A C -1.294 176.351 177.584 0.101 0.000 1.136 189 A CA -0.950 51.120 52.037 0.054 0.000 0.681 189 A CB 1.546 20.572 19.000 0.045 0.000 1.282 189 A HN 1.031 nan 8.150 nan 0.000 0.421 190 E N -0.158 120.087 120.200 0.075 0.000 2.199 190 E HA 0.574 4.924 4.350 0.000 0.000 0.269 190 E C -1.847 174.792 176.600 0.066 0.000 0.899 190 E CA -0.614 55.845 56.400 0.099 0.000 0.772 190 E CB 1.642 31.383 29.700 0.068 0.000 1.155 190 E HN 0.646 nan 8.360 nan 0.000 0.408 191 L N 5.701 126.978 121.223 0.090 0.000 2.305 191 L HA 0.461 4.801 4.340 0.000 0.000 0.284 191 L C -1.871 175.030 176.870 0.051 0.000 1.013 191 L CA -0.741 54.103 54.840 0.007 0.000 0.819 191 L CB 1.303 43.274 42.059 -0.146 0.000 1.227 191 L HN 0.548 nan 8.230 nan 0.000 0.417 192 L N 6.413 127.649 121.223 0.023 0.000 2.287 192 L HA 0.611 4.951 4.340 0.000 0.000 0.287 192 L C -1.076 175.802 176.870 0.013 0.000 1.022 192 L CA -0.225 54.634 54.840 0.031 0.000 0.814 192 L CB 1.756 43.830 42.059 0.024 0.000 1.217 192 L HN 0.420 nan 8.230 nan 0.000 0.420 193 V N 5.620 125.550 119.914 0.027 0.000 2.313 193 V HA 0.398 4.518 4.120 0.000 0.000 0.278 193 V C 0.039 176.139 176.094 0.010 0.000 1.017 193 V CA -0.599 61.705 62.300 0.006 0.000 0.823 193 V CB 1.057 32.893 31.823 0.021 0.000 1.010 193 V HN 0.751 nan 8.190 nan 0.000 0.443 194 Q N 2.452 122.247 119.800 -0.008 0.000 2.288 194 Q HA 0.541 4.881 4.340 0.000 0.000 0.254 194 Q C 0.594 176.589 176.000 -0.007 0.000 0.932 194 Q CA 0.004 55.806 55.803 -0.002 0.000 0.902 194 Q CB 1.835 30.569 28.738 -0.008 0.000 1.203 194 Q HN 0.887 nan 8.270 nan 0.000 0.415 195 G N 0.000 108.808 108.800 0.013 0.000 5.446 195 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 195 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 195 G CA 0.000 45.113 45.100 0.022 0.000 0.502 195 G HN 0.000 nan 8.290 nan 0.000 0.925