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 1cdu_1_A DATA FIRST_RESID 1 DATA SEQUENCE KKVVLGKKGD TVELTcTASQ KKSIQFHWKN SNQIKILGNQ GSVLTKGPSK DATA SEQUENCE LNDRADSRRS LWDQGNFPLI IKNLKIEDSD TYIcEVEDQK EEVQLLVFGL DATA SEQUENCE TANSDTHLLQ GQSLTLTLES PPGSSPSVQc RSPRGKNIQG GKTLSVSQLE DATA SEQUENCE LQDSGTWTcT VLQNQKKVEF KIDIVVLA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.639 176.600 0.065 0.000 0.988 1 K CA 0.000 56.316 56.287 0.049 0.000 0.838 1 K CB 0.000 32.528 32.500 0.046 0.000 1.064 2 K N 0.231 120.672 120.400 0.069 0.000 2.377 2 K HA -0.142 4.178 4.320 0.000 0.000 0.244 2 K C -1.024 175.626 176.600 0.082 0.000 1.169 2 K CA 0.969 57.303 56.287 0.078 0.000 1.154 2 K CB -0.195 32.363 32.500 0.097 0.000 0.660 2 K HN 0.329 nan 8.250 nan 0.000 0.388 3 V N 3.160 123.118 119.914 0.073 0.000 2.612 3 V HA 0.315 4.435 4.120 0.000 0.000 0.301 3 V C -0.698 175.431 176.094 0.059 0.000 1.059 3 V CA -0.858 61.484 62.300 0.069 0.000 0.886 3 V CB 2.130 33.993 31.823 0.067 0.000 1.007 3 V HN 0.459 nan 8.190 nan 0.000 0.426 4 V N 5.985 125.928 119.914 0.048 0.000 2.487 4 V HA 0.510 4.631 4.120 0.000 0.000 0.298 4 V C -0.738 175.358 176.094 0.003 0.000 1.028 4 V CA -0.693 61.622 62.300 0.026 0.000 0.860 4 V CB 1.928 33.758 31.823 0.011 0.000 0.991 4 V HN 0.583 nan 8.190 nan 0.000 0.427 5 L N 4.605 125.836 121.223 0.014 0.000 2.257 5 L HA 0.729 5.069 4.340 0.000 0.000 0.290 5 L C 0.761 177.620 176.870 -0.017 0.000 1.044 5 L CA 0.542 55.390 54.840 0.014 0.000 0.810 5 L CB 1.059 43.191 42.059 0.120 0.000 1.193 5 L HN 0.770 nan 8.230 nan 0.000 0.425 6 G N 2.735 111.496 108.800 -0.064 0.000 2.441 6 G HA2 0.629 4.590 3.960 0.000 0.000 0.334 6 G HA3 0.629 4.590 3.960 0.000 0.000 0.334 6 G C -0.831 174.069 174.900 0.001 0.000 1.161 6 G CA -0.619 44.452 45.100 -0.050 0.000 0.935 6 G HN 0.453 nan 8.290 nan 0.000 0.488 7 K N 0.749 121.146 120.400 -0.006 0.000 2.358 7 K HA 0.238 4.558 4.320 0.000 0.000 0.260 7 K C 0.011 176.673 176.600 0.104 0.000 0.956 7 K CA -0.687 55.633 56.287 0.056 0.000 0.834 7 K CB 2.145 34.540 32.500 -0.175 0.000 1.102 7 K HN 0.543 nan 8.250 nan 0.000 0.431 8 K N 1.149 121.666 120.400 0.195 0.000 2.578 8 K HA -0.182 4.139 4.320 0.000 0.000 0.279 8 K C 0.878 177.538 176.600 0.099 0.000 0.983 8 K CA 1.788 58.154 56.287 0.131 0.000 1.078 8 K CB -0.002 32.587 32.500 0.150 0.000 0.852 8 K HN 0.812 nan 8.250 nan 0.000 0.490 9 G N 2.815 111.648 108.800 0.055 0.000 2.320 9 G HA2 -0.304 3.656 3.960 0.000 0.000 0.242 9 G HA3 -0.304 3.656 3.960 0.000 0.000 0.242 9 G C 0.140 175.050 174.900 0.017 0.000 1.033 9 G CA 0.433 45.555 45.100 0.037 0.000 0.620 9 G HN 0.749 nan 8.290 nan 0.000 0.517 10 D N 0.456 120.863 120.400 0.011 0.000 2.414 10 D HA 0.614 5.254 4.640 0.000 0.000 0.251 10 D C 0.815 177.098 176.300 -0.029 0.000 1.252 10 D CA 0.733 54.725 54.000 -0.013 0.000 0.999 10 D CB 0.581 41.365 40.800 -0.028 0.000 1.093 10 D HN 0.134 nan 8.370 nan 0.000 0.515 11 T N -0.186 114.344 114.554 -0.040 0.000 2.945 11 T HA 0.603 4.953 4.350 0.000 0.000 0.286 11 T C -0.934 173.725 174.700 -0.069 0.000 1.025 11 T CA -0.588 61.479 62.100 -0.055 0.000 1.039 11 T CB 1.559 70.397 68.868 -0.050 0.000 1.068 11 T HN 0.093 nan 8.240 nan 0.000 0.497 12 V N 0.981 120.839 119.914 -0.093 0.000 3.114 12 V HA 0.668 4.788 4.120 0.000 0.000 0.308 12 V C -1.587 174.428 176.094 -0.131 0.000 1.168 12 V CA -0.753 61.483 62.300 -0.106 0.000 1.015 12 V CB 2.372 34.122 31.823 -0.122 0.000 1.050 12 V HN 0.960 nan 8.190 nan 0.000 0.433 13 E N 3.247 123.376 120.200 -0.119 0.000 2.275 13 E HA 0.575 4.925 4.350 0.000 0.000 0.270 13 E C -1.924 174.606 176.600 -0.117 0.000 0.882 13 E CA -0.621 55.702 56.400 -0.127 0.000 0.758 13 E CB 1.856 31.510 29.700 -0.078 0.000 1.195 13 E HN 0.642 nan 8.360 nan 0.000 0.419 14 L N 4.423 125.541 121.223 -0.175 0.000 2.294 14 L HA 0.378 4.718 4.340 0.000 0.000 0.283 14 L C 0.233 177.153 176.870 0.083 0.000 1.015 14 L CA -0.879 53.908 54.840 -0.089 0.000 0.831 14 L CB 1.330 43.222 42.059 -0.279 0.000 1.217 14 L HN 0.621 nan 8.230 nan 0.000 0.420 15 T N -1.250 113.390 114.554 0.143 0.000 2.898 15 T HA 0.294 4.645 4.350 0.000 0.000 0.301 15 T C -0.152 174.733 174.700 0.307 0.000 1.049 15 T CA -0.588 61.620 62.100 0.180 0.000 1.095 15 T CB 1.702 70.626 68.868 0.093 0.000 0.976 15 T HN 0.647 nan 8.240 nan 0.000 0.539 16 c N 3.082 121.838 118.600 0.259 0.000 2.727 16 c HA 0.580 5.151 4.570 0.000 0.000 0.369 16 c C -0.195 173.970 174.090 0.126 0.000 1.067 16 c CA -0.333 56.122 56.329 0.210 0.000 1.273 16 c CB -0.110 42.544 42.510 0.240 0.000 1.778 16 c HN 1.121 nan 8.230 nan 0.000 0.467 17 T N 3.812 118.409 114.554 0.072 0.000 2.940 17 T HA 0.938 5.288 4.350 0.000 0.000 0.288 17 T C -0.074 174.672 174.700 0.076 0.000 1.033 17 T CA -0.224 61.887 62.100 0.019 0.000 1.033 17 T CB 1.820 70.688 68.868 -0.000 0.000 1.079 17 T HN 1.313 nan 8.240 nan 0.000 0.496 18 A N 0.707 123.579 122.820 0.087 0.000 2.599 18 A HA 0.743 5.064 4.320 0.000 0.000 0.290 18 A C 0.653 178.282 177.584 0.075 0.000 1.101 18 A CA -0.734 51.369 52.037 0.110 0.000 0.674 18 A CB 0.791 19.921 19.000 0.217 0.000 1.277 18 A HN 0.669 nan 8.150 nan 0.000 0.419 19 S N 0.209 115.942 115.700 0.054 0.000 2.365 19 S HA 0.224 4.694 4.470 0.000 0.000 0.194 19 S C 0.553 175.185 174.600 0.053 0.000 1.093 19 S CA 0.916 59.139 58.200 0.038 0.000 1.224 19 S CB -0.776 62.437 63.200 0.022 0.000 0.961 19 S HN 1.661 nan 8.310 nan 0.000 0.412 20 Q N 1.232 121.059 119.800 0.045 0.000 2.344 20 Q HA -0.259 4.081 4.340 0.000 0.000 0.294 20 Q C -0.326 175.707 176.000 0.055 0.000 1.348 20 Q CA 0.942 56.773 55.803 0.047 0.000 0.302 20 Q CB -0.628 28.140 28.738 0.050 0.000 3.394 20 Q HN 0.360 nan 8.270 nan 0.000 0.499 21 K N 1.593 122.022 120.400 0.049 0.000 2.146 21 K HA -0.002 4.318 4.320 0.000 0.000 0.220 21 K C -0.786 175.861 176.600 0.077 0.000 1.227 21 K CA 0.244 56.561 56.287 0.051 0.000 1.185 21 K CB -0.454 32.069 32.500 0.039 0.000 1.333 21 K HN 0.439 nan 8.250 nan 0.000 0.242 22 K N 2.303 122.751 120.400 0.080 0.000 4.634 22 K HA -0.271 4.049 4.320 0.000 0.000 0.377 22 K C -0.564 176.128 176.600 0.153 0.000 0.733 22 K CA 1.515 57.858 56.287 0.094 0.000 0.858 22 K CB -1.590 30.946 32.500 0.060 0.000 2.004 22 K HN 0.971 nan 8.250 nan 0.000 0.310 23 S N 0.806 116.657 115.700 0.251 0.000 2.971 23 S HA -0.047 4.423 4.470 0.000 0.000 0.856 23 S C -0.616 174.139 174.600 0.258 0.000 0.951 23 S CA 0.147 58.585 58.200 0.397 0.000 1.380 23 S CB -0.083 63.330 63.200 0.354 0.000 0.986 23 S HN 0.559 nan 8.310 nan 0.000 0.235 24 I N 1.934 122.599 120.570 0.159 0.000 3.439 24 I HA 0.538 4.709 4.170 0.000 0.000 0.319 24 I C -0.728 175.297 176.117 -0.154 0.000 1.294 24 I CA -0.197 61.093 61.300 -0.017 0.000 1.028 24 I CB 0.898 38.881 38.000 -0.028 0.000 1.243 24 I HN 0.913 nan 8.210 nan 0.000 0.436 25 Q N 1.484 121.161 119.800 -0.205 0.000 2.314 25 Q HA 0.609 4.949 4.340 0.000 0.000 0.257 25 Q C -1.255 174.502 176.000 -0.405 0.000 0.975 25 Q CA -0.021 55.609 55.803 -0.287 0.000 0.933 25 Q CB 0.549 29.145 28.738 -0.238 0.000 1.195 25 Q HN 0.374 nan 8.270 nan 0.000 0.426 26 F N 1.355 120.908 119.950 -0.661 0.000 2.790 26 F HA 0.876 5.404 4.527 0.000 0.000 0.337 26 F C -1.302 174.186 175.800 -0.519 0.000 1.163 26 F CA -0.978 56.569 58.000 -0.755 0.000 0.997 26 F CB 1.370 39.724 39.000 -1.077 0.000 1.437 26 F HN 0.681 nan 8.300 nan 0.000 0.512 27 H N -2.956 115.885 119.070 -0.381 0.000 2.898 27 H HA 0.265 4.821 4.556 0.000 0.000 0.259 27 H C -2.753 172.567 175.328 -0.015 0.000 1.324 27 H CA -2.104 53.779 56.048 -0.275 0.000 1.474 27 H CB -0.569 29.021 29.762 -0.288 0.000 1.873 27 H HN 0.911 nan 8.280 nan 0.000 0.482 28 W N 2.010 123.470 121.300 0.268 0.000 2.529 28 W HA 0.728 5.388 4.660 0.000 0.000 0.321 28 W C -0.135 176.426 176.519 0.071 0.000 1.047 28 W CA -0.473 57.006 57.345 0.222 0.000 1.216 28 W CB 2.010 31.617 29.460 0.244 0.000 1.357 28 W HN 0.598 nan 8.180 nan 0.000 0.489 29 K N 1.688 122.254 120.400 0.275 0.000 2.346 29 K HA 0.466 4.787 4.320 0.000 0.000 0.238 29 K C -0.153 176.541 176.600 0.156 0.000 1.039 29 K CA -1.016 55.329 56.287 0.097 0.000 0.861 29 K CB 1.550 34.020 32.500 -0.051 0.000 1.278 29 K HN 0.511 nan 8.250 nan 0.000 0.460 30 N N -1.512 117.201 118.700 0.021 0.000 2.992 30 N HA 0.175 4.916 4.740 0.000 0.000 0.338 30 N C 0.478 175.929 175.510 -0.099 0.000 1.376 30 N CA -0.555 52.420 53.050 -0.126 0.000 0.778 30 N CB -0.112 38.254 38.487 -0.201 0.000 1.232 30 N HN 0.280 nan 8.380 nan 0.000 0.581 31 S N -0.608 115.010 115.700 -0.137 0.000 2.368 31 S HA -0.074 4.396 4.470 0.000 0.000 0.225 31 S C 0.611 175.176 174.600 -0.057 0.000 1.030 31 S CA 0.939 59.088 58.200 -0.085 0.000 0.999 31 S CB -0.675 62.472 63.200 -0.089 0.000 0.844 31 S HN 0.574 nan 8.310 nan 0.000 0.459 32 N N 2.215 120.880 118.700 -0.058 0.000 2.441 32 N HA 0.075 4.815 4.740 0.000 0.000 0.225 32 N C -0.223 175.262 175.510 -0.041 0.000 1.208 32 N CA 0.113 53.137 53.050 -0.042 0.000 0.847 32 N CB -0.193 38.271 38.487 -0.037 0.000 1.121 32 N HN 0.190 nan 8.380 nan 0.000 0.479 33 Q N -1.112 118.661 119.800 -0.045 0.000 2.401 33 Q HA -0.221 4.120 4.340 0.000 0.000 0.244 33 Q C -0.126 175.836 176.000 -0.064 0.000 0.941 33 Q CA 0.793 56.563 55.803 -0.054 0.000 1.179 33 Q CB -2.191 26.518 28.738 -0.048 0.000 1.665 33 Q HN 0.597 nan 8.270 nan 0.000 0.547 34 I N 1.349 121.890 120.570 -0.047 0.000 2.505 34 I HA 0.017 4.187 4.170 0.000 0.000 0.287 34 I C 1.159 177.253 176.117 -0.039 0.000 1.104 34 I CA 0.170 61.447 61.300 -0.038 0.000 1.387 34 I CB 0.402 38.391 38.000 -0.019 0.000 1.404 34 I HN -0.140 nan 8.210 nan 0.000 0.528 35 K N 6.809 127.165 120.400 -0.073 0.000 2.378 35 K HA 0.149 4.469 4.320 0.000 0.000 0.288 35 K C 0.853 177.451 176.600 -0.004 0.000 1.057 35 K CA -0.227 56.001 56.287 -0.097 0.000 0.971 35 K CB 0.745 33.144 32.500 -0.168 0.000 0.975 35 K HN 0.603 nan 8.250 nan 0.000 0.475 36 I N 4.230 124.844 120.570 0.072 0.000 2.296 36 I HA -0.059 4.111 4.170 0.000 0.000 0.242 36 I C 0.989 177.175 176.117 0.114 0.000 1.087 36 I CA 1.035 62.407 61.300 0.121 0.000 1.393 36 I CB -0.374 37.753 38.000 0.212 0.000 1.093 36 I HN 0.592 nan 8.210 nan 0.000 0.421 37 L N -1.125 120.194 121.223 0.161 0.000 2.643 37 L HA 0.699 5.039 4.340 0.000 0.000 0.257 37 L C -1.209 175.721 176.870 0.101 0.000 0.922 37 L CA -0.515 54.415 54.840 0.149 0.000 0.909 37 L CB 1.692 43.870 42.059 0.198 0.000 1.424 37 L HN 0.103 nan 8.230 nan 0.000 0.422 38 G N 1.810 110.552 108.800 -0.096 0.000 2.870 38 G HA2 0.451 4.411 3.960 0.000 0.000 0.299 38 G HA3 0.451 4.411 3.960 0.000 0.000 0.299 38 G C -1.788 172.790 174.900 -0.536 0.000 1.324 38 G CA -0.561 44.202 45.100 -0.562 0.000 0.808 38 G HN 0.910 nan 8.290 nan 0.000 0.535 39 N N 0.166 118.426 118.700 -0.733 0.000 2.407 39 N HA 0.210 4.950 4.740 0.000 0.000 0.277 39 N C -0.920 174.492 175.510 -0.163 0.000 0.995 39 N CA -0.551 52.297 53.050 -0.338 0.000 0.903 39 N CB 2.515 40.751 38.487 -0.419 0.000 1.218 39 N HN 0.483 nan 8.380 nan 0.000 0.487 40 Q N 1.605 121.385 119.800 -0.033 0.000 2.452 40 Q HA 0.247 4.587 4.340 0.000 0.000 0.230 40 Q C 1.085 177.095 176.000 0.016 0.000 1.180 40 Q CA 0.444 56.239 55.803 -0.013 0.000 0.914 40 Q CB -0.077 28.672 28.738 0.020 0.000 1.408 40 Q HN 0.961 nan 8.270 nan 0.000 0.520 41 G N 2.221 111.014 108.800 -0.012 0.000 4.608 41 G HA2 -0.474 3.486 3.960 0.000 0.000 0.352 41 G HA3 -0.474 3.486 3.960 0.000 0.000 0.352 41 G C 0.867 175.814 174.900 0.078 0.000 1.395 41 G CA 1.132 46.243 45.100 0.019 0.000 1.148 41 G HN 0.769 nan 8.290 nan 0.000 0.804 42 S N -0.451 115.324 115.700 0.126 0.000 2.632 42 S HA 0.569 5.039 4.470 0.000 0.000 0.237 42 S C 0.704 175.486 174.600 0.303 0.000 1.037 42 S CA 0.926 59.256 58.200 0.217 0.000 1.009 42 S CB 0.435 63.730 63.200 0.157 0.000 0.974 42 S HN 2.026 nan 8.310 nan 0.000 0.544 43 V N -0.485 119.576 119.914 0.244 0.000 3.093 43 V HA 0.803 4.923 4.120 0.000 0.000 0.320 43 V C -0.331 175.970 176.094 0.345 0.000 1.093 43 V CA -1.307 61.148 62.300 0.259 0.000 1.016 43 V CB 1.303 33.212 31.823 0.143 0.000 1.096 43 V HN 0.251 nan 8.190 nan 0.000 0.452 44 L N 3.018 124.453 121.223 0.353 0.000 2.292 44 L HA 0.739 5.079 4.340 0.000 0.000 0.284 44 L C 0.318 177.302 176.870 0.190 0.000 1.065 44 L CA 0.694 55.766 54.840 0.387 0.000 0.806 44 L CB 1.196 43.500 42.059 0.409 0.000 1.175 44 L HN 1.154 nan 8.230 nan 0.000 0.431 45 T N 1.847 116.476 114.554 0.126 0.000 2.840 45 T HA 0.567 4.918 4.350 0.000 0.000 0.287 45 T C -0.549 174.188 174.700 0.061 0.000 0.991 45 T CA -0.931 61.210 62.100 0.069 0.000 0.964 45 T CB 0.933 69.817 68.868 0.026 0.000 0.954 45 T HN 0.592 nan 8.240 nan 0.000 0.438 46 K N 2.418 122.855 120.400 0.061 0.000 2.235 46 K HA 0.625 4.945 4.320 0.000 0.000 0.266 46 K C 0.709 177.329 176.600 0.034 0.000 0.980 46 K CA -0.992 55.329 56.287 0.056 0.000 0.849 46 K CB 2.063 34.601 32.500 0.063 0.000 1.098 46 K HN 0.806 nan 8.250 nan 0.000 0.445 47 G N 2.277 111.092 108.800 0.025 0.000 2.588 47 G HA2 0.195 4.155 3.960 0.000 0.000 0.281 47 G HA3 0.195 4.155 3.960 0.000 0.000 0.281 47 G C -2.112 172.798 174.900 0.017 0.000 1.236 47 G CA -1.188 43.920 45.100 0.013 0.000 0.969 47 G HN 0.387 nan 8.290 nan 0.000 0.504 48 P HA 0.132 nan 4.420 nan 0.000 0.249 48 P C -0.335 176.973 177.300 0.012 0.000 1.737 48 P CA 0.061 63.168 63.100 0.011 0.000 1.128 48 P CB -0.126 31.578 31.700 0.006 0.000 1.942 49 S N 1.148 116.860 115.700 0.020 0.000 2.634 49 S HA 0.384 4.854 4.470 0.000 0.000 0.296 49 S C 1.153 175.768 174.600 0.026 0.000 1.104 49 S CA -0.905 57.309 58.200 0.024 0.000 0.920 49 S CB 2.007 65.229 63.200 0.036 0.000 1.111 49 S HN 0.207 nan 8.310 nan 0.000 0.493 50 K N -0.048 120.368 120.400 0.026 0.000 2.442 50 K HA -0.016 4.304 4.320 0.000 0.000 0.199 50 K C 0.819 177.437 176.600 0.030 0.000 1.044 50 K CA 1.103 57.405 56.287 0.025 0.000 0.941 50 K CB -0.644 31.869 32.500 0.023 0.000 0.759 50 K HN 0.406 nan 8.250 nan 0.000 0.472 51 L N 1.367 122.614 121.223 0.040 0.000 2.554 51 L HA 0.055 4.395 4.340 0.000 0.000 0.225 51 L C 1.836 178.720 176.870 0.023 0.000 1.104 51 L CA 0.349 55.210 54.840 0.035 0.000 0.866 51 L CB -0.612 41.480 42.059 0.055 0.000 1.047 51 L HN 0.312 nan 8.230 nan 0.000 0.468 52 N N 1.688 120.405 118.700 0.027 0.000 2.150 52 N HA -0.302 4.438 4.740 0.000 0.000 0.196 52 N C 0.900 176.422 175.510 0.020 0.000 0.982 52 N CA 2.518 55.583 53.050 0.026 0.000 0.896 52 N CB -0.110 38.390 38.487 0.023 0.000 1.077 52 N HN 0.527 nan 8.380 nan 0.000 0.621 53 D N -1.042 119.366 120.400 0.014 0.000 2.325 53 D HA 0.044 4.684 4.640 0.000 0.000 0.234 53 D C 1.236 177.538 176.300 0.003 0.000 1.122 53 D CA 0.337 54.343 54.000 0.010 0.000 0.850 53 D CB -0.138 40.667 40.800 0.009 0.000 0.921 53 D HN 0.374 nan 8.370 nan 0.000 0.513 54 R N -0.654 119.845 120.500 -0.002 0.000 2.517 54 R HA 0.391 4.732 4.340 0.000 0.000 0.265 54 R C 0.139 176.422 176.300 -0.030 0.000 0.921 54 R CA -0.021 56.070 56.100 -0.015 0.000 1.054 54 R CB 0.997 31.287 30.300 -0.016 0.000 1.340 54 R HN 0.117 nan 8.270 nan 0.000 0.551 55 A N 1.449 124.257 122.820 -0.020 0.000 2.331 55 A HA 0.422 4.742 4.320 0.000 0.000 0.283 55 A C -0.847 176.734 177.584 -0.005 0.000 1.142 55 A CA 0.097 52.115 52.037 -0.033 0.000 0.812 55 A CB 0.693 19.687 19.000 -0.010 0.000 1.074 55 A HN 0.119 nan 8.150 nan 0.000 0.497 56 D N -0.512 119.879 120.400 -0.015 0.000 2.665 56 D HA 0.654 5.294 4.640 0.000 0.000 0.287 56 D C -0.626 175.712 176.300 0.063 0.000 1.266 56 D CA 0.161 54.182 54.000 0.035 0.000 0.830 56 D CB 1.749 42.555 40.800 0.010 0.000 1.356 56 D HN 0.575 nan 8.370 nan 0.000 0.437 57 S N -0.517 115.259 115.700 0.127 0.000 2.794 57 S HA 0.690 5.160 4.470 0.000 0.000 0.299 57 S C -1.600 173.040 174.600 0.068 0.000 1.179 57 S CA -0.673 57.646 58.200 0.198 0.000 0.838 57 S CB 1.291 64.811 63.200 0.533 0.000 1.206 57 S HN 0.394 nan 8.310 nan 0.000 0.523 58 R N 1.062 121.576 120.500 0.023 0.000 2.472 58 R HA 0.412 4.753 4.340 0.000 0.000 0.294 58 R C 0.719 176.727 176.300 -0.486 0.000 1.243 58 R CA -0.349 55.651 56.100 -0.165 0.000 1.023 58 R CB 0.354 30.593 30.300 -0.102 0.000 1.157 58 R HN 0.655 nan 8.270 nan 0.000 0.530 59 R N 0.093 120.088 120.500 -0.842 0.000 2.105 59 R HA -0.133 4.207 4.340 0.000 0.000 0.239 59 R C 1.708 177.499 176.300 -0.848 0.000 1.135 59 R CA 2.039 57.186 56.100 -1.588 0.000 0.967 59 R CB -0.041 29.537 30.300 -1.203 0.000 0.861 59 R HN 0.537 nan 8.270 nan 0.000 0.442 60 S N 0.738 116.174 115.700 -0.439 0.000 2.500 60 S HA -0.052 4.418 4.470 0.000 0.000 0.239 60 S C 1.759 176.260 174.600 -0.165 0.000 0.989 60 S CA 0.830 58.893 58.200 -0.229 0.000 0.951 60 S CB -0.171 62.936 63.200 -0.156 0.000 0.759 60 S HN 0.255 nan 8.310 nan 0.000 0.523 61 L N -0.910 120.190 121.223 -0.205 0.000 2.567 61 L HA 0.191 4.531 4.340 0.000 0.000 0.225 61 L C 1.959 178.801 176.870 -0.047 0.000 1.119 61 L CA -0.061 54.711 54.840 -0.113 0.000 0.871 61 L CB -0.270 41.723 42.059 -0.109 0.000 1.036 61 L HN 0.330 nan 8.230 nan 0.000 0.459 62 W N 0.869 122.074 121.300 -0.159 0.000 2.358 62 W HA -0.172 4.489 4.660 0.000 0.000 0.303 62 W C 2.121 178.587 176.519 -0.087 0.000 1.208 62 W CA 0.408 57.672 57.345 -0.136 0.000 1.274 62 W CB -0.906 28.657 29.460 0.171 0.000 1.138 62 W HN 0.207 nan 8.180 nan 0.000 0.515 63 D N -0.084 120.426 120.400 0.184 0.000 2.311 63 D HA -0.140 4.500 4.640 0.000 0.000 0.212 63 D C 1.093 177.412 176.300 0.031 0.000 0.972 63 D CA 1.169 55.234 54.000 0.108 0.000 0.887 63 D CB -0.301 40.544 40.800 0.074 0.000 0.915 63 D HN 0.471 nan 8.370 nan 0.000 0.497 64 Q N -0.461 119.317 119.800 -0.037 0.000 2.302 64 Q HA 0.421 4.762 4.340 0.000 0.000 0.332 64 Q C 0.726 176.625 176.000 -0.168 0.000 0.913 64 Q CA -0.235 55.524 55.803 -0.073 0.000 1.098 64 Q CB 0.274 28.973 28.738 -0.064 0.000 1.236 64 Q HN -0.025 nan 8.270 nan 0.000 0.436 65 G N 1.937 110.603 108.800 -0.223 0.000 2.379 65 G HA2 -0.309 3.651 3.960 0.000 0.000 0.297 65 G HA3 -0.309 3.651 3.960 0.000 0.000 0.297 65 G C -0.593 173.821 174.900 -0.810 0.000 1.004 65 G CA 0.419 45.277 45.100 -0.403 0.000 0.921 65 G HN 0.600 nan 8.290 nan 0.000 0.511 66 N N -0.752 117.298 118.700 -1.084 0.000 2.346 66 N HA 0.611 5.351 4.740 0.000 0.000 0.289 66 N C -1.147 173.809 175.510 -0.922 0.000 1.027 66 N CA -0.592 52.014 53.050 -0.741 0.000 0.864 66 N CB 0.984 39.297 38.487 -0.290 0.000 1.370 66 N HN 0.049 nan 8.380 nan 0.000 0.481 67 F N 2.578 122.497 119.950 -0.051 0.000 2.809 67 F HA 0.339 4.867 4.527 0.000 0.000 0.369 67 F C -2.180 173.727 175.800 0.178 0.000 1.225 67 F CA -1.630 56.247 58.000 -0.206 0.000 1.201 67 F CB 1.175 39.565 39.000 -1.018 0.000 1.527 67 F HN 0.187 nan 8.300 nan 0.000 0.565 68 P HA 0.185 nan 4.420 nan 0.000 0.274 68 P C -0.741 176.596 177.300 0.062 0.000 1.237 68 P CA -0.325 62.906 63.100 0.219 0.000 0.793 68 P CB 2.494 34.239 31.700 0.074 0.000 0.977 69 L N 2.951 123.922 121.223 -0.420 0.000 2.322 69 L HA 0.557 4.898 4.340 0.000 0.000 0.281 69 L C -0.753 175.849 176.870 -0.446 0.000 1.014 69 L CA -1.093 53.300 54.840 -0.744 0.000 0.815 69 L CB 0.873 41.942 42.059 -1.649 0.000 1.247 69 L HN 0.294 nan 8.230 nan 0.000 0.421 70 I N 5.860 126.262 120.570 -0.280 0.000 2.447 70 I HA 0.403 4.574 4.170 0.000 0.000 0.287 70 I C -0.679 175.327 176.117 -0.185 0.000 1.023 70 I CA -0.334 60.847 61.300 -0.199 0.000 1.083 70 I CB 2.128 40.063 38.000 -0.107 0.000 1.245 70 I HN 0.445 nan 8.210 nan 0.000 0.434 71 I N 6.253 126.708 120.570 -0.191 0.000 2.410 71 I HA 0.393 4.563 4.170 0.000 0.000 0.286 71 I C -0.333 175.724 176.117 -0.099 0.000 1.009 71 I CA -0.706 60.505 61.300 -0.149 0.000 1.111 71 I CB 1.352 39.239 38.000 -0.189 0.000 1.262 71 I HN 0.485 nan 8.210 nan 0.000 0.443 72 K N 3.235 123.595 120.400 -0.066 0.000 2.177 72 K HA 0.374 4.694 4.320 0.000 0.000 0.238 72 K C 0.192 176.774 176.600 -0.030 0.000 1.015 72 K CA -0.840 55.420 56.287 -0.045 0.000 0.922 72 K CB 0.416 32.896 32.500 -0.034 0.000 1.127 72 K HN 0.473 nan 8.250 nan 0.000 0.469 73 N N 0.587 119.276 118.700 -0.019 0.000 2.669 73 N HA -0.204 4.537 4.740 0.000 0.000 0.266 73 N C -1.326 174.180 175.510 -0.005 0.000 1.024 73 N CA -0.073 52.973 53.050 -0.007 0.000 0.766 73 N CB -0.682 37.803 38.487 -0.004 0.000 0.898 73 N HN 0.324 nan 8.380 nan 0.000 0.548 74 L N 1.034 122.252 121.223 -0.008 0.000 2.559 74 L HA 0.056 4.396 4.340 0.000 0.000 0.274 74 L C 0.535 177.412 176.870 0.012 0.000 1.205 74 L CA 1.031 55.867 54.840 -0.006 0.000 0.907 74 L CB 0.391 42.443 42.059 -0.012 0.000 1.153 74 L HN 0.147 nan 8.230 nan 0.000 0.490 75 K N 4.932 125.339 120.400 0.012 0.000 2.207 75 K HA 0.267 4.587 4.320 0.000 0.000 0.255 75 K C 1.052 177.662 176.600 0.017 0.000 0.941 75 K CA -0.755 55.544 56.287 0.020 0.000 0.825 75 K CB 1.872 34.383 32.500 0.018 0.000 1.119 75 K HN 0.547 nan 8.250 nan 0.000 0.430 76 I N -0.688 119.895 120.570 0.021 0.000 3.010 76 I HA -0.156 4.015 4.170 0.000 0.000 0.271 76 I C 0.822 176.940 176.117 0.003 0.000 1.293 76 I CA 1.339 62.643 61.300 0.007 0.000 1.452 76 I CB -0.419 37.598 38.000 0.028 0.000 1.082 76 I HN 0.538 nan 8.210 nan 0.000 0.484 77 E N 0.847 121.056 120.200 0.014 0.000 2.482 77 E HA -0.067 4.283 4.350 0.000 0.000 0.196 77 E C 1.133 177.751 176.600 0.030 0.000 1.047 77 E CA 0.568 56.978 56.400 0.017 0.000 0.869 77 E CB -0.250 29.461 29.700 0.017 0.000 0.836 77 E HN 0.542 nan 8.360 nan 0.000 0.520 78 D N 0.059 120.484 120.400 0.042 0.000 2.355 78 D HA 0.024 4.664 4.640 0.000 0.000 0.218 78 D C -0.168 176.215 176.300 0.138 0.000 1.004 78 D CA 0.296 54.355 54.000 0.098 0.000 0.880 78 D CB 0.122 40.962 40.800 0.066 0.000 0.911 78 D HN -0.060 nan 8.370 nan 0.000 0.528 79 S N 1.409 117.139 115.700 0.050 0.000 2.498 79 S HA 0.288 4.758 4.470 0.000 0.000 0.281 79 S C -0.041 174.573 174.600 0.023 0.000 1.265 79 S CA -0.100 58.116 58.200 0.027 0.000 1.071 79 S CB 1.031 64.198 63.200 -0.055 0.000 0.894 79 S HN 0.210 nan 8.310 nan 0.000 0.491 80 D N 0.442 120.862 120.400 0.034 0.000 0.000 80 D HA 0.171 4.811 4.640 0.000 0.000 0.000 80 D C -1.321 174.895 176.300 -0.139 0.000 0.000 80 D CA -0.363 53.568 54.000 -0.116 0.000 0.000 80 D CB 0.874 41.511 40.800 -0.271 0.000 0.000 80 D HN 0.305 nan 8.370 nan 0.000 0.000 81 T N 1.799 116.238 114.554 -0.192 0.000 2.744 81 T HA 0.475 4.825 4.350 0.000 0.000 0.291 81 T C -0.862 173.721 174.700 -0.195 0.000 0.957 81 T CA -0.044 62.008 62.100 -0.079 0.000 1.002 81 T CB -0.136 68.723 68.868 -0.016 0.000 0.919 81 T HN 0.128 nan 8.240 nan 0.000 0.468 82 Y N 2.996 123.396 120.300 0.167 0.000 2.334 82 Y HA 0.593 5.143 4.550 0.000 0.000 0.328 82 Y C 0.199 176.286 175.900 0.310 0.000 1.130 82 Y CA -0.995 57.281 58.100 0.294 0.000 1.163 82 Y CB 0.894 39.586 38.460 0.386 0.000 1.207 82 Y HN 0.449 nan 8.280 nan 0.000 0.471 83 I N 2.311 123.105 120.570 0.373 0.000 2.530 83 I HA 0.380 4.551 4.170 0.000 0.000 0.297 83 I C -0.979 175.044 176.117 -0.156 0.000 1.011 83 I CA -0.496 60.867 61.300 0.105 0.000 1.107 83 I CB 1.761 39.788 38.000 0.046 0.000 1.285 83 I HN 0.593 nan 8.210 nan 0.000 0.436 84 c N 5.743 124.038 118.600 -0.507 0.000 2.346 84 c HA 0.549 5.120 4.570 0.000 0.000 0.326 84 c C -0.636 173.194 174.090 -0.433 0.000 1.224 84 c CA -0.323 55.438 56.329 -0.946 0.000 1.408 84 c CB -0.209 41.343 42.510 -1.595 0.000 2.089 84 c HN 0.835 nan 8.230 nan 0.000 0.456 85 E N 4.456 124.477 120.200 -0.297 0.000 2.114 85 E HA 0.440 4.790 4.350 0.000 0.000 0.266 85 E C -1.019 175.368 176.600 -0.355 0.000 0.896 85 E CA -0.402 55.850 56.400 -0.247 0.000 0.750 85 E CB 1.911 31.526 29.700 -0.143 0.000 1.121 85 E HN 0.525 nan 8.360 nan 0.000 0.413 86 V N 3.992 123.728 119.914 -0.296 0.000 2.313 86 V HA 0.083 4.203 4.120 0.000 0.000 0.278 86 V C 0.811 176.760 176.094 -0.242 0.000 1.017 86 V CA -0.088 62.007 62.300 -0.341 0.000 0.823 86 V CB 0.396 32.035 31.823 -0.306 0.000 1.010 86 V HN 0.938 nan 8.190 nan 0.000 0.443 87 E N 2.999 123.042 120.200 -0.262 0.000 3.296 87 E HA -0.382 3.968 4.350 0.000 0.000 0.422 87 E C 1.002 177.516 176.600 -0.143 0.000 1.557 87 E CA 2.209 58.499 56.400 -0.183 0.000 1.302 87 E CB -0.834 28.788 29.700 -0.129 0.000 1.497 87 E HN 0.750 nan 8.360 nan 0.000 0.467 88 D N 0.229 120.569 120.400 -0.099 0.000 2.333 88 D HA -0.034 4.606 4.640 0.000 0.000 0.208 88 D C 0.327 176.585 176.300 -0.070 0.000 0.984 88 D CA 0.338 54.294 54.000 -0.074 0.000 0.873 88 D CB 0.145 40.914 40.800 -0.051 0.000 0.935 88 D HN 0.225 nan 8.370 nan 0.000 0.521 89 Q N 1.239 120.992 119.800 -0.078 0.000 2.261 89 Q HA 0.141 4.481 4.340 0.000 0.000 0.252 89 Q C -0.762 175.183 176.000 -0.092 0.000 0.915 89 Q CA -0.207 55.555 55.803 -0.068 0.000 0.915 89 Q CB 1.123 29.831 28.738 -0.050 0.000 1.204 89 Q HN -0.118 nan 8.270 nan 0.000 0.421 90 K N 3.575 123.931 120.400 -0.072 0.000 2.463 90 K HA 0.307 4.627 4.320 0.000 0.000 0.255 90 K C -1.363 175.197 176.600 -0.067 0.000 0.942 90 K CA -0.333 55.906 56.287 -0.081 0.000 0.814 90 K CB 1.480 33.948 32.500 -0.055 0.000 1.122 90 K HN 0.596 nan 8.250 nan 0.000 0.425 91 E N 2.896 123.037 120.200 -0.098 0.000 2.199 91 E HA 0.197 4.547 4.350 0.000 0.000 0.269 91 E C -1.175 175.406 176.600 -0.030 0.000 0.899 91 E CA -0.679 55.686 56.400 -0.059 0.000 0.772 91 E CB 1.875 31.532 29.700 -0.071 0.000 1.155 91 E HN 0.512 nan 8.360 nan 0.000 0.408 92 E N 1.792 122.010 120.200 0.031 0.000 2.166 92 E HA 0.421 4.771 4.350 0.000 0.000 0.275 92 E C -1.190 175.494 176.600 0.141 0.000 0.941 92 E CA -0.718 55.731 56.400 0.082 0.000 0.784 92 E CB 2.139 31.875 29.700 0.060 0.000 1.115 92 E HN 0.113 nan 8.360 nan 0.000 0.399 93 V N 3.040 123.093 119.914 0.232 0.000 2.569 93 V HA 0.208 4.329 4.120 0.000 0.000 0.301 93 V C -0.486 175.764 176.094 0.259 0.000 1.044 93 V CA -0.884 61.567 62.300 0.253 0.000 0.874 93 V CB 1.722 33.753 31.823 0.347 0.000 1.002 93 V HN 0.638 nan 8.190 nan 0.000 0.424 94 Q N 4.012 123.915 119.800 0.172 0.000 2.290 94 Q HA 0.545 4.885 4.340 0.000 0.000 0.259 94 Q C -1.431 174.654 176.000 0.141 0.000 0.941 94 Q CA -0.522 55.370 55.803 0.149 0.000 0.912 94 Q CB 1.852 30.642 28.738 0.085 0.000 1.244 94 Q HN 0.713 nan 8.270 nan 0.000 0.441 95 L N 5.811 127.144 121.223 0.184 0.000 2.272 95 L HA 0.386 4.726 4.340 0.000 0.000 0.289 95 L C -1.556 175.323 176.870 0.015 0.000 1.032 95 L CA -0.696 54.206 54.840 0.104 0.000 0.810 95 L CB 1.117 43.269 42.059 0.156 0.000 1.205 95 L HN 0.600 nan 8.230 nan 0.000 0.422 96 L N 6.097 127.263 121.223 -0.095 0.000 2.325 96 L HA 0.508 4.849 4.340 0.000 0.000 0.281 96 L C -0.271 176.321 176.870 -0.462 0.000 1.004 96 L CA -0.432 54.239 54.840 -0.282 0.000 0.823 96 L CB 1.900 43.779 42.059 -0.300 0.000 1.236 96 L HN 0.239 nan 8.230 nan 0.000 0.415 97 V N 4.703 124.336 119.914 -0.469 0.000 2.513 97 V HA 0.574 4.694 4.120 0.000 0.000 0.299 97 V C -0.559 175.303 176.094 -0.386 0.000 1.035 97 V CA -0.599 61.498 62.300 -0.339 0.000 0.889 97 V CB 1.881 33.640 31.823 -0.106 0.000 0.988 97 V HN 0.414 nan 8.190 nan 0.000 0.440 98 F N 1.493 121.544 119.950 0.169 0.000 2.577 98 F HA 0.859 5.386 4.527 0.000 0.000 0.318 98 F C 0.657 176.601 175.800 0.240 0.000 1.065 98 F CA -0.952 57.165 58.000 0.194 0.000 0.929 98 F CB 2.236 41.394 39.000 0.265 0.000 1.237 98 F HN 0.587 nan 8.300 nan 0.000 0.468 99 G N 1.642 110.575 108.800 0.222 0.000 2.481 99 G HA2 0.646 4.606 3.960 0.000 0.000 0.315 99 G HA3 0.646 4.606 3.960 0.000 0.000 0.315 99 G C -2.142 172.507 174.900 -0.419 0.000 1.231 99 G CA -0.610 44.477 45.100 -0.022 0.000 0.968 99 G HN 0.552 nan 8.290 nan 0.000 0.482 100 L N 2.750 123.590 121.223 -0.638 0.000 2.529 100 L HA 0.387 4.727 4.340 0.000 0.000 0.258 100 L C 0.203 176.882 176.870 -0.318 0.000 1.032 100 L CA -0.344 54.104 54.840 -0.654 0.000 0.899 100 L CB 0.689 42.038 42.059 -1.183 0.000 1.174 100 L HN 0.694 nan 8.230 nan 0.000 0.458 101 T N 0.809 115.243 114.554 -0.200 0.000 2.874 101 T HA 0.685 5.036 4.350 0.000 0.000 0.281 101 T C 0.397 175.019 174.700 -0.129 0.000 0.994 101 T CA -0.530 61.496 62.100 -0.124 0.000 1.015 101 T CB 1.932 70.749 68.868 -0.086 0.000 1.028 101 T HN 0.675 nan 8.240 nan 0.000 0.523 102 A N 1.560 124.317 122.820 -0.105 0.000 2.664 102 A HA 0.344 4.664 4.320 0.000 0.000 0.338 102 A C 1.385 178.913 177.584 -0.093 0.000 1.280 102 A CA -0.842 51.120 52.037 -0.124 0.000 0.809 102 A CB -0.313 18.611 19.000 -0.127 0.000 1.114 102 A HN 0.886 nan 8.150 nan 0.000 0.479 103 N N 1.570 120.217 118.700 -0.089 0.000 2.011 103 N HA -0.131 4.609 4.740 0.000 0.000 0.199 103 N C 0.499 175.975 175.510 -0.056 0.000 1.047 103 N CA 1.771 54.782 53.050 -0.065 0.000 0.863 103 N CB -0.021 38.429 38.487 -0.061 0.000 1.056 103 N HN 0.491 nan 8.380 nan 0.000 0.427 104 S N 1.591 117.251 115.700 -0.068 0.000 2.443 104 S HA 0.005 4.476 4.470 0.000 0.000 0.284 104 S C -0.286 174.284 174.600 -0.050 0.000 1.206 104 S CA -0.391 57.776 58.200 -0.054 0.000 1.074 104 S CB 0.598 63.760 63.200 -0.063 0.000 0.963 104 S HN 0.351 nan 8.310 nan 0.000 0.501 105 D N 3.115 123.504 120.400 -0.019 0.000 2.586 105 D HA -0.060 4.580 4.640 0.000 0.000 0.234 105 D C 1.693 178.015 176.300 0.038 0.000 1.132 105 D CA 0.781 54.790 54.000 0.015 0.000 0.860 105 D CB 0.633 41.451 40.800 0.030 0.000 1.159 105 D HN 0.580 nan 8.370 nan 0.000 0.490 106 T N 1.594 116.173 114.554 0.041 0.000 2.736 106 T HA -0.344 4.006 4.350 0.000 0.000 0.265 106 T C 0.700 175.367 174.700 -0.055 0.000 1.031 106 T CA 1.551 63.639 62.100 -0.020 0.000 1.155 106 T CB -0.720 68.137 68.868 -0.019 0.000 0.849 106 T HN 0.555 nan 8.240 nan 0.000 0.471 107 H N 1.421 120.479 119.070 -0.019 0.000 2.820 107 H HA 0.701 5.257 4.556 0.000 0.000 0.278 107 H C -0.359 174.965 175.328 -0.007 0.000 1.142 107 H CA -0.833 55.213 56.048 -0.004 0.000 1.346 107 H CB 0.143 29.904 29.762 -0.001 0.000 1.438 107 H HN 0.274 nan 8.280 nan 0.000 0.473 108 L N 2.033 123.297 121.223 0.068 0.000 2.303 108 L HA 0.358 4.699 4.340 0.000 0.000 0.256 108 L C -0.644 176.250 176.870 0.040 0.000 1.034 108 L CA -0.974 53.893 54.840 0.044 0.000 0.832 108 L CB 1.465 43.534 42.059 0.017 0.000 1.403 108 L HN 0.322 nan 8.230 nan 0.000 0.419 109 L N 1.178 122.420 121.223 0.032 0.000 2.395 109 L HA 0.317 4.658 4.340 0.000 0.000 0.269 109 L C 0.276 177.163 176.870 0.028 0.000 1.133 109 L CA -0.240 54.618 54.840 0.029 0.000 0.812 109 L CB 1.041 43.114 42.059 0.023 0.000 1.125 109 L HN 0.758 nan 8.230 nan 0.000 0.452 110 Q N 0.685 120.502 119.800 0.028 0.000 2.428 110 Q HA 0.316 4.656 4.340 0.000 0.000 0.276 110 Q C 0.882 176.897 176.000 0.026 0.000 1.059 110 Q CA 0.263 56.084 55.803 0.030 0.000 0.923 110 Q CB 0.068 28.822 28.738 0.027 0.000 1.283 110 Q HN 0.869 nan 8.270 nan 0.000 0.447 111 G N 0.165 108.982 108.800 0.029 0.000 2.184 111 G HA2 -0.374 3.586 3.960 0.000 0.000 0.264 111 G HA3 -0.374 3.586 3.960 0.000 0.000 0.264 111 G C -0.039 174.874 174.900 0.022 0.000 0.975 111 G CA 0.565 45.680 45.100 0.024 0.000 0.642 111 G HN 0.761 nan 8.290 nan 0.000 0.536 112 Q N 0.728 120.541 119.800 0.022 0.000 2.241 112 Q HA 0.636 4.976 4.340 0.000 0.000 0.254 112 Q C 0.404 176.412 176.000 0.014 0.000 0.917 112 Q CA -0.346 55.466 55.803 0.015 0.000 0.919 112 Q CB 0.845 29.591 28.738 0.012 0.000 1.237 112 Q HN 0.265 nan 8.270 nan 0.000 0.434 113 S N 2.385 118.088 115.700 0.005 0.000 2.584 113 S HA 0.333 4.803 4.470 0.000 0.000 0.270 113 S C -0.607 173.979 174.600 -0.023 0.000 1.346 113 S CA -0.464 57.735 58.200 -0.001 0.000 1.018 113 S CB 0.525 63.722 63.200 -0.004 0.000 0.899 113 S HN 0.558 nan 8.310 nan 0.000 0.542 114 L N 1.744 122.942 121.223 -0.042 0.000 2.409 114 L HA 0.632 4.972 4.340 0.000 0.000 0.272 114 L C -0.735 176.074 176.870 -0.102 0.000 0.980 114 L CA 0.057 54.839 54.840 -0.097 0.000 0.826 114 L CB 2.172 44.131 42.059 -0.166 0.000 1.268 114 L HN 0.560 nan 8.230 nan 0.000 0.407 115 T N 5.295 119.786 114.554 -0.106 0.000 2.887 115 T HA 0.797 5.148 4.350 0.000 0.000 0.288 115 T C -1.082 173.545 174.700 -0.122 0.000 1.021 115 T CA -0.349 61.694 62.100 -0.094 0.000 1.000 115 T CB 1.469 70.298 68.868 -0.064 0.000 1.034 115 T HN 0.445 nan 8.240 nan 0.000 0.467 116 L N 2.464 123.615 121.223 -0.119 0.000 2.422 116 L HA 0.678 5.019 4.340 0.000 0.000 0.264 116 L C 0.003 176.805 176.870 -0.115 0.000 0.984 116 L CA -0.840 53.919 54.840 -0.136 0.000 0.819 116 L CB 2.391 44.351 42.059 -0.165 0.000 1.330 116 L HN 0.696 nan 8.230 nan 0.000 0.410 117 T N 0.207 114.689 114.554 -0.120 0.000 2.812 117 T HA 0.665 5.015 4.350 0.000 0.000 0.282 117 T C -0.735 173.879 174.700 -0.142 0.000 0.990 117 T CA -0.553 61.483 62.100 -0.107 0.000 0.960 117 T CB 1.609 70.431 68.868 -0.077 0.000 0.948 117 T HN 0.431 nan 8.240 nan 0.000 0.438 118 L N 2.510 123.648 121.223 -0.143 0.000 2.265 118 L HA 0.494 4.834 4.340 0.000 0.000 0.288 118 L C 0.031 176.852 176.870 -0.082 0.000 1.058 118 L CA -0.116 54.616 54.840 -0.179 0.000 0.809 118 L CB 0.556 42.492 42.059 -0.204 0.000 1.179 118 L HN 0.686 nan 8.230 nan 0.000 0.429 119 E N 3.105 123.280 120.200 -0.040 0.000 2.283 119 E HA 0.496 4.847 4.350 0.000 0.000 0.278 119 E C -0.777 175.935 176.600 0.187 0.000 1.027 119 E CA -0.288 56.141 56.400 0.048 0.000 0.843 119 E CB 1.121 30.846 29.700 0.041 0.000 1.062 119 E HN 0.698 nan 8.360 nan 0.000 0.401 120 S N 2.368 118.181 115.700 0.189 0.000 2.588 120 S HA 0.485 4.956 4.470 0.000 0.000 0.275 120 S C -2.546 172.150 174.600 0.159 0.000 1.130 120 S CA -1.231 57.158 58.200 0.316 0.000 0.855 120 S CB 1.696 65.096 63.200 0.332 0.000 1.116 120 S HN 0.324 nan 8.310 nan 0.000 0.472 121 P HA 0.275 nan 4.420 nan 0.000 0.274 121 P C -2.508 174.830 177.300 0.064 0.000 1.237 121 P CA -1.267 61.861 63.100 0.047 0.000 0.793 121 P CB -0.100 31.594 31.700 -0.010 0.000 0.977 122 P HA 0.154 nan 4.420 nan 0.000 0.230 122 P C 0.126 177.448 177.300 0.037 0.000 1.791 122 P CA 0.273 63.396 63.100 0.037 0.000 1.020 122 P CB -0.537 31.177 31.700 0.023 0.000 1.977 123 G N -1.028 107.805 108.800 0.055 0.000 4.782 123 G HA2 0.129 4.090 3.960 0.000 0.000 0.221 123 G HA3 0.129 4.090 3.960 0.000 0.000 0.221 123 G C -0.556 174.392 174.900 0.080 0.000 0.706 123 G CA -0.085 45.047 45.100 0.053 0.000 1.108 123 G HN 0.521 nan 8.290 nan 0.000 0.722 124 S N -0.321 115.446 115.700 0.112 0.000 2.563 124 S HA 0.624 5.094 4.470 0.000 0.000 0.279 124 S C -1.375 173.308 174.600 0.137 0.000 1.155 124 S CA 0.226 58.518 58.200 0.153 0.000 0.928 124 S CB 1.679 65.036 63.200 0.261 0.000 1.107 124 S HN 0.790 nan 8.310 nan 0.000 0.462 125 S N 5.444 121.194 115.700 0.083 0.000 2.532 125 S HA 0.646 5.116 4.470 0.000 0.000 0.256 125 S C -2.250 172.351 174.600 0.002 0.000 1.298 125 S CA -1.093 57.125 58.200 0.030 0.000 1.166 125 S CB 0.444 63.656 63.200 0.020 0.000 1.022 125 S HN 0.661 nan 8.310 nan 0.000 0.480 126 P HA 0.486 nan 4.420 nan 0.000 0.297 126 P C -1.070 176.164 177.300 -0.109 0.000 1.307 126 P CA -0.688 62.342 63.100 -0.116 0.000 0.773 126 P CB 0.835 32.314 31.700 -0.369 0.000 1.265 127 S N -0.424 115.222 115.700 -0.090 0.000 2.474 127 S HA 0.385 4.855 4.470 0.000 0.000 0.321 127 S C -0.109 174.450 174.600 -0.069 0.000 1.080 127 S CA -0.657 57.507 58.200 -0.060 0.000 1.106 127 S CB 0.694 63.879 63.200 -0.025 0.000 0.984 127 S HN 0.213 nan 8.310 nan 0.000 0.464 128 V N 4.559 124.432 119.914 -0.069 0.000 2.350 128 V HA 0.395 4.515 4.120 0.000 0.000 0.276 128 V C -0.039 176.049 176.094 -0.009 0.000 1.028 128 V CA -0.715 61.553 62.300 -0.052 0.000 0.860 128 V CB 0.655 32.429 31.823 -0.082 0.000 0.990 128 V HN 0.921 nan 8.190 nan 0.000 0.453 129 Q N 3.683 123.493 119.800 0.017 0.000 2.401 129 Q HA 0.552 4.892 4.340 0.000 0.000 0.260 129 Q C -1.072 174.969 176.000 0.069 0.000 1.034 129 Q CA -0.468 55.357 55.803 0.037 0.000 0.737 129 Q CB 1.469 30.224 28.738 0.028 0.000 1.227 129 Q HN 0.600 nan 8.270 nan 0.000 0.488 130 c N 2.439 121.100 118.600 0.102 0.000 2.351 130 c HA 0.806 5.377 4.570 0.000 0.000 0.359 130 c C 0.048 174.251 174.090 0.188 0.000 1.193 130 c CA -0.543 55.895 56.329 0.180 0.000 2.270 130 c CB 0.823 43.478 42.510 0.241 0.000 2.369 130 c HN 1.017 nan 8.230 nan 0.000 0.553 131 R N 0.440 121.055 120.500 0.191 0.000 2.584 131 R HA 0.615 4.955 4.340 0.000 0.000 0.276 131 R C -0.747 175.353 176.300 -0.333 0.000 1.046 131 R CA -0.220 55.864 56.100 -0.026 0.000 0.906 131 R CB 0.974 31.240 30.300 -0.056 0.000 1.215 131 R HN 0.731 nan 8.270 nan 0.000 0.449 132 S N 1.513 116.672 115.700 -0.901 0.000 2.614 132 S HA 0.279 4.749 4.470 0.000 0.000 0.265 132 S C -1.783 172.349 174.600 -0.781 0.000 1.303 132 S CA -1.135 56.068 58.200 -1.661 0.000 1.000 132 S CB 1.168 63.429 63.200 -1.564 0.000 0.935 132 S HN 0.542 nan 8.310 nan 0.000 0.551 133 P HA -0.046 nan 4.420 nan 0.000 0.220 133 P C 0.928 178.081 177.300 -0.246 0.000 1.144 133 P CA 0.777 63.684 63.100 -0.321 0.000 0.800 133 P CB 0.082 31.644 31.700 -0.229 0.000 0.772 134 R N -0.837 119.492 120.500 -0.285 0.000 2.340 134 R HA 0.166 4.506 4.340 0.000 0.000 0.215 134 R C 1.662 177.860 176.300 -0.170 0.000 1.017 134 R CA 0.721 56.708 56.100 -0.189 0.000 1.111 134 R CB -1.605 28.593 30.300 -0.170 0.000 1.049 134 R HN 0.222 nan 8.270 nan 0.000 0.490 135 G N 0.984 109.672 108.800 -0.187 0.000 2.382 135 G HA2 -0.404 3.556 3.960 0.000 0.000 0.259 135 G HA3 -0.404 3.556 3.960 0.000 0.000 0.259 135 G C 0.506 175.330 174.900 -0.126 0.000 1.009 135 G CA 0.953 45.972 45.100 -0.136 0.000 0.625 135 G HN 0.342 nan 8.290 nan 0.000 0.541 136 K N 1.950 122.264 120.400 -0.144 0.000 2.315 136 K HA 0.164 4.485 4.320 0.000 0.000 0.281 136 K C 0.386 176.935 176.600 -0.086 0.000 1.086 136 K CA -0.182 56.046 56.287 -0.098 0.000 1.042 136 K CB -0.414 32.037 32.500 -0.082 0.000 0.949 136 K HN 0.400 nan 8.250 nan 0.000 0.450 137 N N 5.138 123.813 118.700 -0.042 0.000 2.488 137 N HA 0.181 4.922 4.740 0.000 0.000 0.274 137 N C -0.638 174.889 175.510 0.028 0.000 1.111 137 N CA -0.188 52.860 53.050 -0.003 0.000 0.974 137 N CB 0.520 39.006 38.487 -0.002 0.000 1.089 137 N HN 0.487 nan 8.380 nan 0.000 0.465 138 I N 1.744 122.355 120.570 0.067 0.000 2.797 138 I HA 0.304 4.475 4.170 0.000 0.000 0.307 138 I C -0.690 175.461 176.117 0.056 0.000 1.033 138 I CA -0.765 60.577 61.300 0.070 0.000 1.071 138 I CB 2.135 40.204 38.000 0.115 0.000 1.255 138 I HN 0.525 nan 8.210 nan 0.000 0.445 139 Q N 2.247 122.067 119.800 0.034 0.000 2.565 139 Q HA 0.913 5.254 4.340 0.000 0.000 0.294 139 Q C -0.601 175.403 176.000 0.005 0.000 1.005 139 Q CA -0.918 54.895 55.803 0.018 0.000 0.771 139 Q CB 2.333 31.078 28.738 0.012 0.000 1.486 139 Q HN 0.894 nan 8.270 nan 0.000 0.422 140 G N -1.238 107.556 108.800 -0.009 0.000 2.323 140 G HA2 0.483 4.443 3.960 0.000 0.000 0.291 140 G HA3 0.483 4.443 3.960 0.000 0.000 0.291 140 G C -0.624 174.256 174.900 -0.033 0.000 1.278 140 G CA -0.195 44.895 45.100 -0.017 0.000 0.860 140 G HN 0.816 nan 8.290 nan 0.000 0.504 141 G N -0.518 108.262 108.800 -0.033 0.000 3.372 141 G HA2 0.382 4.342 3.960 0.000 0.000 0.178 141 G HA3 0.382 4.342 3.960 0.000 0.000 0.178 141 G C 1.182 176.048 174.900 -0.057 0.000 1.817 141 G CA 0.711 45.785 45.100 -0.043 0.000 0.996 141 G HN 0.705 nan 8.290 nan 0.000 0.559 142 K N -0.391 119.981 120.400 -0.047 0.000 2.044 142 K HA -0.051 4.269 4.320 0.000 0.000 0.210 142 K C 0.470 177.035 176.600 -0.059 0.000 1.049 142 K CA 1.445 57.701 56.287 -0.052 0.000 0.927 142 K CB -0.321 32.160 32.500 -0.032 0.000 0.713 142 K HN 0.298 nan 8.250 nan 0.000 0.443 143 T N 1.455 115.981 114.554 -0.047 0.000 2.770 143 T HA 0.404 4.754 4.350 0.000 0.000 0.283 143 T C -0.747 173.928 174.700 -0.042 0.000 0.988 143 T CA -0.692 61.380 62.100 -0.048 0.000 0.957 143 T CB 1.376 70.221 68.868 -0.038 0.000 0.930 143 T HN -0.148 nan 8.240 nan 0.000 0.443 144 L N 2.870 124.063 121.223 -0.051 0.000 2.322 144 L HA 0.693 5.034 4.340 0.000 0.000 0.279 144 L C 0.125 176.973 176.870 -0.037 0.000 1.036 144 L CA 0.060 54.880 54.840 -0.033 0.000 0.807 144 L CB 1.820 43.860 42.059 -0.030 0.000 1.226 144 L HN 0.666 nan 8.230 nan 0.000 0.433 145 S N 1.297 116.989 115.700 -0.014 0.000 2.540 145 S HA 0.713 5.184 4.470 0.000 0.000 0.275 145 S C -1.094 173.516 174.600 0.016 0.000 1.123 145 S CA -0.655 57.536 58.200 -0.015 0.000 0.907 145 S CB 2.140 65.331 63.200 -0.016 0.000 1.081 145 S HN 0.185 nan 8.310 nan 0.000 0.476 146 V N 2.893 122.819 119.914 0.019 0.000 2.398 146 V HA 0.304 4.424 4.120 0.000 0.000 0.286 146 V C 1.092 177.212 176.094 0.043 0.000 1.026 146 V CA -0.426 61.913 62.300 0.065 0.000 0.868 146 V CB 1.405 33.306 31.823 0.130 0.000 0.982 146 V HN 1.041 nan 8.190 nan 0.000 0.443 147 S N 3.627 119.354 115.700 0.044 0.000 2.378 147 S HA -0.145 4.326 4.470 0.000 0.000 0.221 147 S C 0.454 175.073 174.600 0.032 0.000 1.037 147 S CA 1.120 59.338 58.200 0.031 0.000 1.069 147 S CB -0.188 63.029 63.200 0.028 0.000 1.006 147 S HN 0.836 nan 8.310 nan 0.000 0.423 148 Q N -0.109 119.716 119.800 0.042 0.000 2.359 148 Q HA 0.556 4.896 4.340 0.000 0.000 0.274 148 Q C -1.963 174.074 176.000 0.061 0.000 1.074 148 Q CA -0.729 55.099 55.803 0.041 0.000 0.810 148 Q CB 1.891 30.648 28.738 0.030 0.000 1.342 148 Q HN 0.093 nan 8.270 nan 0.000 0.427 149 L N 2.278 123.540 121.223 0.065 0.000 2.265 149 L HA 0.296 4.637 4.340 0.000 0.000 0.288 149 L C 0.099 177.009 176.870 0.067 0.000 1.058 149 L CA 0.267 55.163 54.840 0.093 0.000 0.809 149 L CB 1.003 43.122 42.059 0.100 0.000 1.179 149 L HN 0.553 nan 8.230 nan 0.000 0.429 150 E N 2.240 122.477 120.200 0.063 0.000 2.349 150 E HA 0.096 4.446 4.350 0.000 0.000 0.265 150 E C 0.532 177.156 176.600 0.040 0.000 1.064 150 E CA -0.790 55.632 56.400 0.037 0.000 0.886 150 E CB 1.099 30.811 29.700 0.019 0.000 1.036 150 E HN 0.333 nan 8.360 nan 0.000 0.413 151 L N 1.627 122.866 121.223 0.027 0.000 2.349 151 L HA -0.174 4.166 4.340 0.000 0.000 0.220 151 L C 1.525 178.406 176.870 0.019 0.000 1.130 151 L CA 1.611 56.466 54.840 0.025 0.000 0.791 151 L CB -0.481 41.588 42.059 0.017 0.000 0.918 151 L HN 0.472 nan 8.230 nan 0.000 0.444 152 Q N -0.633 119.172 119.800 0.008 0.000 2.244 152 Q HA 0.042 4.382 4.340 0.000 0.000 0.239 152 Q C 0.151 176.135 176.000 -0.025 0.000 0.890 152 Q CA 0.204 56.000 55.803 -0.011 0.000 0.964 152 Q CB 0.240 28.964 28.738 -0.023 0.000 1.076 152 Q HN 0.424 nan 8.270 nan 0.000 0.447 153 D N -1.211 119.201 120.400 0.020 0.000 2.500 153 D HA 0.055 4.695 4.640 0.000 0.000 0.218 153 D C -0.154 176.239 176.300 0.155 0.000 1.140 153 D CA 0.091 54.120 54.000 0.050 0.000 0.830 153 D CB 0.656 41.562 40.800 0.178 0.000 1.055 153 D HN -0.094 nan 8.370 nan 0.000 0.512 154 S N 0.796 116.553 115.700 0.096 0.000 2.525 154 S HA 0.484 4.954 4.470 0.000 0.000 0.285 154 S C 0.817 175.467 174.600 0.082 0.000 1.283 154 S CA 0.496 58.749 58.200 0.089 0.000 1.072 154 S CB 0.916 64.136 63.200 0.033 0.000 0.867 154 S HN 0.470 nan 8.310 nan 0.000 0.492 155 G N 2.389 111.262 108.800 0.121 0.000 2.353 155 G HA2 -0.051 3.909 3.960 0.000 0.000 0.615 155 G HA3 -0.051 3.909 3.960 0.000 0.000 0.615 155 G C -0.653 174.374 174.900 0.210 0.000 1.280 155 G CA -1.058 44.106 45.100 0.106 0.000 1.000 155 G HN 0.615 nan 8.290 nan 0.000 0.516 156 T N 1.509 116.145 114.554 0.137 0.000 2.751 156 T HA 0.344 4.694 4.350 0.000 0.000 0.279 156 T C 0.066 174.888 174.700 0.202 0.000 0.941 156 T CA 0.767 62.968 62.100 0.168 0.000 1.192 156 T CB -0.161 68.762 68.868 0.092 0.000 0.883 156 T HN 0.424 nan 8.240 nan 0.000 0.534 157 W N 2.276 123.579 121.300 0.004 0.000 2.030 157 W HA 0.534 5.194 4.660 0.000 0.000 0.412 157 W C 0.484 177.016 176.519 0.022 0.000 1.715 157 W CA -0.589 56.761 57.345 0.009 0.000 1.895 157 W CB 0.578 30.042 29.460 0.007 0.000 1.381 157 W HN 0.353 nan 8.180 nan 0.000 0.717 158 T N 0.676 115.410 114.554 0.301 0.000 2.993 158 T HA 0.453 4.804 4.350 0.000 0.000 0.312 158 T C -1.566 173.254 174.700 0.201 0.000 1.115 158 T CA -0.765 61.452 62.100 0.194 0.000 1.027 158 T CB 0.820 69.753 68.868 0.108 0.000 1.116 158 T HN 0.318 nan 8.240 nan 0.000 0.464 159 c N 2.335 121.051 118.600 0.193 0.000 2.431 159 c HA 0.757 5.327 4.570 0.000 0.000 0.321 159 c C 0.305 174.503 174.090 0.180 0.000 1.202 159 c CA -0.669 55.768 56.329 0.180 0.000 1.398 159 c CB 1.295 43.905 42.510 0.167 0.000 2.047 159 c HN 0.958 nan 8.230 nan 0.000 0.465 160 T N 2.825 117.452 114.554 0.121 0.000 2.758 160 T HA 0.500 4.850 4.350 0.000 0.000 0.285 160 T C -0.266 174.477 174.700 0.071 0.000 0.981 160 T CA -0.243 61.916 62.100 0.098 0.000 0.965 160 T CB 1.059 69.963 68.868 0.061 0.000 0.927 160 T HN 0.437 nan 8.240 nan 0.000 0.448 161 V N 5.419 125.384 119.914 0.085 0.000 2.398 161 V HA 0.488 4.608 4.120 0.000 0.000 0.286 161 V C -0.309 175.784 176.094 -0.001 0.000 1.026 161 V CA -0.742 61.546 62.300 -0.021 0.000 0.868 161 V CB 1.291 33.076 31.823 -0.064 0.000 0.982 161 V HN 0.717 nan 8.190 nan 0.000 0.443 162 L N 4.701 125.908 121.223 -0.027 0.000 2.341 162 L HA 0.714 5.055 4.340 0.000 0.000 0.278 162 L C -0.484 176.409 176.870 0.039 0.000 1.005 162 L CA -0.300 54.555 54.840 0.026 0.000 0.818 162 L CB 1.900 43.974 42.059 0.024 0.000 1.259 162 L HN 0.655 nan 8.230 nan 0.000 0.418 163 Q N 2.743 122.610 119.800 0.112 0.000 2.263 163 Q HA 0.346 4.687 4.340 0.000 0.000 0.266 163 Q C -0.897 175.181 176.000 0.129 0.000 1.002 163 Q CA -0.599 55.301 55.803 0.160 0.000 0.790 163 Q CB 1.269 30.218 28.738 0.353 0.000 1.272 163 Q HN 0.511 nan 8.270 nan 0.000 0.435 164 N N 3.893 122.651 118.700 0.097 0.000 2.669 164 N HA -0.319 4.421 4.740 0.000 0.000 0.266 164 N C -0.173 175.377 175.510 0.066 0.000 1.024 164 N CA 1.438 54.533 53.050 0.076 0.000 0.766 164 N CB -0.714 37.820 38.487 0.079 0.000 0.898 164 N HN 0.902 nan 8.380 nan 0.000 0.548 165 Q N -3.051 116.783 119.800 0.056 0.000 2.306 165 Q HA -0.384 3.957 4.340 0.000 0.000 0.149 165 Q C -0.509 175.522 176.000 0.051 0.000 0.719 165 Q CA 1.787 57.618 55.803 0.047 0.000 1.328 165 Q CB -0.251 28.512 28.738 0.041 0.000 1.281 165 Q HN 0.480 nan 8.270 nan 0.000 0.978 166 K N 1.271 121.711 120.400 0.066 0.000 2.148 166 K HA 0.529 4.850 4.320 0.000 0.000 0.239 166 K C -0.189 176.460 176.600 0.082 0.000 1.018 166 K CA 0.142 56.470 56.287 0.068 0.000 0.923 166 K CB 1.402 33.947 32.500 0.075 0.000 1.117 166 K HN 0.356 nan 8.250 nan 0.000 0.477 167 K N -2.125 118.320 120.400 0.074 0.000 2.562 167 K HA 0.486 4.806 4.320 0.000 0.000 0.267 167 K C -0.878 175.758 176.600 0.060 0.000 0.938 167 K CA -0.984 55.350 56.287 0.079 0.000 0.840 167 K CB 1.268 33.800 32.500 0.054 0.000 1.390 167 K HN 0.248 nan 8.250 nan 0.000 0.428 168 V N -1.860 118.096 119.914 0.069 0.000 2.960 168 V HA 0.635 4.755 4.120 0.000 0.000 0.315 168 V C -0.816 175.245 176.094 -0.055 0.000 1.087 168 V CA -0.748 61.535 62.300 -0.029 0.000 0.982 168 V CB 1.690 33.472 31.823 -0.068 0.000 1.039 168 V HN 0.991 nan 8.190 nan 0.000 0.437 169 E N 1.417 121.520 120.200 -0.162 0.000 2.267 169 E HA 0.526 4.877 4.350 0.000 0.000 0.248 169 E C -1.558 174.966 176.600 -0.126 0.000 0.899 169 E CA -0.516 55.843 56.400 -0.068 0.000 0.764 169 E CB 0.984 30.674 29.700 -0.017 0.000 1.227 169 E HN 0.624 nan 8.360 nan 0.000 0.421 170 F N 2.431 122.408 119.950 0.044 0.000 2.382 170 F HA 0.411 4.938 4.527 0.000 0.000 0.331 170 F C 0.875 176.705 175.800 0.049 0.000 1.121 170 F CA -0.187 57.838 58.000 0.042 0.000 1.183 170 F CB 0.772 39.793 39.000 0.033 0.000 1.207 170 F HN 0.088 nan 8.300 nan 0.000 0.555 171 K N 2.307 122.844 120.400 0.227 0.000 2.426 171 K HA 0.698 5.018 4.320 0.000 0.000 0.251 171 K C -1.352 175.333 176.600 0.142 0.000 0.941 171 K CA -0.706 55.680 56.287 0.165 0.000 0.808 171 K CB 2.951 35.517 32.500 0.111 0.000 1.265 171 K HN 0.418 nan 8.250 nan 0.000 0.432 172 I N 0.828 121.478 120.570 0.133 0.000 2.865 172 I HA 0.256 4.426 4.170 0.000 0.000 0.302 172 I C -1.068 175.103 176.117 0.090 0.000 1.140 172 I CA -0.608 60.724 61.300 0.053 0.000 1.021 172 I CB 2.190 40.141 38.000 -0.082 0.000 1.233 172 I HN 0.338 nan 8.210 nan 0.000 0.427 173 D N 5.298 125.721 120.400 0.039 0.000 2.481 173 D HA 0.451 5.092 4.640 0.000 0.000 0.246 173 D C -0.796 175.492 176.300 -0.020 0.000 1.109 173 D CA -0.146 53.891 54.000 0.061 0.000 0.845 173 D CB 2.065 42.887 40.800 0.037 0.000 1.160 173 D HN 0.096 nan 8.370 nan 0.000 0.534 174 I N 2.276 122.866 120.570 0.033 0.000 2.330 174 I HA 0.158 4.328 4.170 0.000 0.000 0.289 174 I C 0.169 176.244 176.117 -0.069 0.000 1.001 174 I CA -0.783 60.483 61.300 -0.055 0.000 1.193 174 I CB 1.490 39.471 38.000 -0.032 0.000 1.345 174 I HN 0.064 nan 8.210 nan 0.000 0.461 175 V N 7.815 127.571 119.914 -0.262 0.000 2.313 175 V HA 0.107 4.227 4.120 0.000 0.000 0.252 175 V C 0.540 176.579 176.094 -0.092 0.000 1.112 175 V CA -0.474 61.675 62.300 -0.251 0.000 0.984 175 V CB 0.821 32.291 31.823 -0.589 0.000 1.157 175 V HN 0.403 nan 8.190 nan 0.000 0.493 176 V N 6.689 126.599 119.914 -0.008 0.000 2.287 176 V HA 0.142 4.262 4.120 0.000 0.000 0.246 176 V C 0.363 176.473 176.094 0.026 0.000 1.165 176 V CA -0.229 62.087 62.300 0.027 0.000 1.088 176 V CB 0.497 32.358 31.823 0.063 0.000 1.242 176 V HN 0.524 nan 8.190 nan 0.000 0.497 177 L N 4.545 125.787 121.223 0.031 0.000 2.456 177 L HA 0.477 4.817 4.340 0.000 0.000 0.272 177 L C 0.771 177.660 176.870 0.031 0.000 1.189 177 L CA 0.756 55.618 54.840 0.037 0.000 0.846 177 L CB 0.926 43.018 42.059 0.054 0.000 1.111 177 L HN 0.649 nan 8.230 nan 0.000 0.475 178 A N 0.000 122.836 122.820 0.027 0.000 2.254 178 A HA 0.000 4.320 4.320 0.000 0.000 0.244 178 A CA 0.000 52.050 52.037 0.022 0.000 0.836 178 A CB 0.000 19.011 19.000 0.019 0.000 0.831 178 A HN 0.000 nan 8.150 nan 0.000 0.486