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 2z6x_1_G DATA FIRST_RESID 3 DATA SEQUENCE VIKPDMKIKL RMEGAVNGHP FAIEGVGLGK PFEGKQSMDL KVKEGGPLPF DATA SEQUENCE AYDILTTVFX XXNRVFAKYP ENIVDYFKQS FPEGYSWERS MNYEDGGICI DATA SEQUENCE ATNDITLDGD CFIYEIRFDG VNFPANGPVM QKRTVKWEPS TEKLYVRDGV DATA SEQUENCE LKGDVNMALL LEGGGHYRCD FKTTYKAKKV VQLPDYHFVD HRIEIKSHDK DATA SEQUENCE DYNNVNLHEH AEAHSGL 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.109 176.094 0.025 0.000 1.182 3 V CA 0.000 62.334 62.300 0.058 0.000 1.235 3 V CB 0.000 31.854 31.823 0.051 0.000 1.184 4 I N 6.401 127.014 120.570 0.073 0.000 2.371 4 I HA 0.444 4.614 4.170 -0.000 0.000 0.282 4 I C 0.027 176.272 176.117 0.213 0.000 1.031 4 I CA -0.772 60.555 61.300 0.046 0.000 1.180 4 I CB 1.453 39.437 38.000 -0.026 0.000 1.336 4 I HN 0.675 nan 8.210 nan 0.000 0.467 5 K N 6.207 126.692 120.400 0.140 0.000 2.098 5 K HA 0.464 4.784 4.320 -0.000 0.000 0.257 5 K C -2.354 174.425 176.600 0.299 0.000 0.999 5 K CA -1.707 54.702 56.287 0.203 0.000 0.924 5 K CB 0.626 33.179 32.500 0.088 0.000 1.028 5 K HN 0.040 nan 8.250 nan 0.000 0.466 6 P HA -0.208 nan 4.420 nan 0.000 0.219 6 P C -0.682 176.771 177.300 0.256 0.000 1.161 6 P CA 1.747 65.058 63.100 0.351 0.000 0.909 6 P CB 0.063 31.874 31.700 0.185 0.000 0.793 7 D N -1.363 119.138 120.400 0.169 0.000 2.308 7 D HA 0.455 5.095 4.640 -0.000 0.000 0.242 7 D C -0.000 176.369 176.300 0.116 0.000 1.059 7 D CA -0.047 54.040 54.000 0.145 0.000 0.830 7 D CB 0.791 41.650 40.800 0.098 0.000 1.161 7 D HN -0.081 nan 8.370 nan 0.000 0.494 8 M N 1.166 120.864 119.600 0.163 0.000 2.658 8 M HA 0.432 4.912 4.480 -0.000 0.000 0.295 8 M C -0.440 175.945 176.300 0.141 0.000 1.248 8 M CA -0.934 54.424 55.300 0.096 0.000 0.843 8 M CB 2.447 35.075 32.600 0.048 0.000 1.749 8 M HN -0.003 nan 8.290 nan 0.000 0.464 9 K N 1.011 121.437 120.400 0.044 0.000 2.123 9 K HA 0.782 5.102 4.320 -0.000 0.000 0.248 9 K C -1.258 175.412 176.600 0.116 0.000 0.969 9 K CA -0.488 55.832 56.287 0.056 0.000 0.882 9 K CB 1.717 34.212 32.500 -0.007 0.000 1.080 9 K HN 0.500 nan 8.250 nan 0.000 0.441 10 I N 1.516 122.122 120.570 0.060 0.000 2.608 10 I HA 0.383 4.553 4.170 -0.000 0.000 0.295 10 I C -0.777 175.280 176.117 -0.100 0.000 1.049 10 I CA -0.823 60.467 61.300 -0.016 0.000 1.063 10 I CB 2.137 40.110 38.000 -0.046 0.000 1.248 10 I HN 0.429 nan 8.210 nan 0.000 0.424 11 K N 6.454 126.743 120.400 -0.184 0.000 2.501 11 K HA 0.766 5.086 4.320 -0.000 0.000 0.252 11 K C -2.027 174.485 176.600 -0.147 0.000 0.934 11 K CA -0.567 55.654 56.287 -0.111 0.000 0.797 11 K CB 2.491 34.960 32.500 -0.050 0.000 1.270 11 K HN 0.516 nan 8.250 nan 0.000 0.431 12 L N 0.022 121.228 121.223 -0.029 0.000 2.582 12 L HA 0.670 5.010 4.340 -0.000 0.000 0.257 12 L C -1.618 175.340 176.870 0.146 0.000 0.974 12 L CA -0.785 54.114 54.840 0.099 0.000 0.851 12 L CB 1.984 44.204 42.059 0.268 0.000 1.424 12 L HN 0.651 nan 8.230 nan 0.000 0.412 13 R N 2.602 123.214 120.500 0.186 0.000 2.538 13 R HA 0.766 5.106 4.340 -0.000 0.000 0.292 13 R C -1.682 174.741 176.300 0.205 0.000 1.008 13 R CA -0.688 55.515 56.100 0.171 0.000 0.896 13 R CB 1.728 32.092 30.300 0.107 0.000 1.187 13 R HN 1.020 nan 8.270 nan 0.000 0.440 14 M N 3.739 123.496 119.600 0.261 0.000 2.294 14 M HA 0.403 4.883 4.480 -0.000 0.000 0.335 14 M C -1.375 174.979 176.300 0.090 0.000 1.079 14 M CA -0.220 55.216 55.300 0.227 0.000 0.982 14 M CB 1.738 34.583 32.600 0.409 0.000 1.651 14 M HN 0.633 nan 8.290 nan 0.000 0.437 15 E N 3.344 123.528 120.200 -0.027 0.000 2.241 15 E HA 0.673 5.023 4.350 -0.000 0.000 0.263 15 E C -0.688 175.757 176.600 -0.259 0.000 0.882 15 E CA -0.683 55.625 56.400 -0.154 0.000 0.769 15 E CB 2.314 31.967 29.700 -0.078 0.000 1.185 15 E HN 0.954 nan 8.360 nan 0.000 0.415 16 G N 1.272 109.713 108.800 -0.599 0.000 2.753 16 G HA2 0.828 4.788 3.960 -0.000 0.000 0.303 16 G HA3 0.828 4.788 3.960 -0.000 0.000 0.303 16 G C -1.626 173.005 174.900 -0.448 0.000 1.242 16 G CA -0.236 44.583 45.100 -0.467 0.000 0.810 16 G HN 0.575 nan 8.290 nan 0.000 0.515 17 A N -1.484 121.321 122.820 -0.025 0.000 2.577 17 A HA 0.664 4.984 4.320 -0.000 0.000 0.297 17 A C -1.803 175.990 177.584 0.347 0.000 1.060 17 A CA -0.362 51.802 52.037 0.211 0.000 0.697 17 A CB 1.725 20.774 19.000 0.083 0.000 1.281 17 A HN 1.505 nan 8.150 nan 0.000 0.402 18 V N 2.865 123.004 119.914 0.374 0.000 2.409 18 V HA 0.424 4.544 4.120 -0.000 0.000 0.290 18 V C 0.088 176.354 176.094 0.287 0.000 1.017 18 V CA -0.348 62.079 62.300 0.211 0.000 0.841 18 V CB 1.011 32.698 31.823 -0.227 0.000 1.003 18 V HN 1.045 nan 8.190 nan 0.000 0.426 19 N N 3.862 122.703 118.700 0.236 0.000 2.776 19 N HA -0.187 4.553 4.740 -0.000 0.000 0.250 19 N C 1.052 176.654 175.510 0.153 0.000 1.112 19 N CA 1.912 55.099 53.050 0.228 0.000 0.733 19 N CB -1.162 37.511 38.487 0.310 0.000 1.097 19 N HN 1.525 nan 8.380 nan 0.000 0.558 20 G N -1.456 107.386 108.800 0.071 0.000 2.141 20 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.242 20 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.242 20 G C -0.455 174.305 174.900 -0.233 0.000 0.982 20 G CA 0.325 45.372 45.100 -0.087 0.000 0.662 20 G HN 0.654 nan 8.290 nan 0.000 0.527 21 H N 1.221 120.390 119.070 0.166 0.000 2.673 21 H HA 0.308 4.864 4.556 -0.000 0.000 0.293 21 H C -2.284 173.213 175.328 0.282 0.000 1.065 21 H CA -1.230 54.937 56.048 0.199 0.000 1.236 21 H CB 1.798 31.689 29.762 0.215 0.000 1.389 21 H HN 0.264 nan 8.280 nan 0.000 0.481 22 P HA 0.060 nan 4.420 nan 0.000 0.268 22 P C -0.568 176.918 177.300 0.310 0.000 1.205 22 P CA 0.112 63.323 63.100 0.186 0.000 0.771 22 P CB 0.666 32.413 31.700 0.078 0.000 0.858 23 F N -0.594 119.459 119.950 0.173 0.000 2.741 23 F HA 0.815 5.342 4.527 -0.000 0.000 0.313 23 F C -2.051 173.842 175.800 0.155 0.000 1.153 23 F CA -1.478 56.624 58.000 0.171 0.000 0.931 23 F CB 0.900 40.035 39.000 0.225 0.000 1.335 23 F HN 0.513 nan 8.300 nan 0.000 0.460 24 A N 1.888 124.909 122.820 0.334 0.000 2.486 24 A HA 0.883 5.203 4.320 -0.000 0.000 0.300 24 A C -1.673 176.128 177.584 0.362 0.000 1.048 24 A CA -0.771 51.397 52.037 0.218 0.000 0.696 24 A CB 1.454 20.526 19.000 0.119 0.000 1.278 24 A HN 0.847 nan 8.150 nan 0.000 0.405 25 I N 1.198 121.976 120.570 0.347 0.000 2.607 25 I HA 0.384 4.554 4.170 -0.000 0.000 0.290 25 I C -0.586 175.670 176.117 0.232 0.000 1.129 25 I CA -0.311 61.188 61.300 0.331 0.000 1.042 25 I CB 2.465 40.767 38.000 0.504 0.000 1.242 25 I HN 0.762 nan 8.210 nan 0.000 0.421 26 E N 3.033 123.312 120.200 0.131 0.000 2.299 26 E HA 0.818 5.168 4.350 -0.000 0.000 0.265 26 E C -0.544 176.061 176.600 0.007 0.000 0.911 26 E CA -0.933 55.517 56.400 0.083 0.000 0.789 26 E CB 3.133 32.874 29.700 0.069 0.000 1.246 26 E HN 0.780 nan 8.360 nan 0.000 0.427 27 G N -0.144 108.651 108.800 -0.008 0.000 2.646 27 G HA2 0.522 4.482 3.960 -0.000 0.000 0.291 27 G HA3 0.522 4.482 3.960 -0.000 0.000 0.291 27 G C -1.583 173.295 174.900 -0.036 0.000 1.445 27 G CA -0.390 44.678 45.100 -0.053 0.000 0.814 27 G HN 0.288 nan 8.290 nan 0.000 0.495 28 V N -0.371 119.519 119.914 -0.040 0.000 2.876 28 V HA 1.016 5.136 4.120 -0.000 0.000 0.312 28 V C 0.605 176.676 176.094 -0.039 0.000 1.085 28 V CA 0.445 62.724 62.300 -0.036 0.000 0.945 28 V CB 1.669 33.477 31.823 -0.024 0.000 1.017 28 V HN 1.724 nan 8.190 nan 0.000 0.428 29 G N 2.319 111.094 108.800 -0.041 0.000 2.490 29 G HA2 0.799 4.759 3.960 -0.000 0.000 0.308 29 G HA3 0.799 4.759 3.960 -0.000 0.000 0.308 29 G C -1.841 173.034 174.900 -0.041 0.000 1.286 29 G CA -0.049 45.021 45.100 -0.049 0.000 0.825 29 G HN 1.269 nan 8.290 nan 0.000 0.479 30 L N -3.318 117.859 121.223 -0.077 0.000 2.940 30 L HA 0.977 5.317 4.340 -0.000 0.000 0.270 30 L C -0.070 176.728 176.870 -0.120 0.000 1.030 30 L CA -0.513 54.306 54.840 -0.035 0.000 0.928 30 L CB 1.359 43.422 42.059 0.006 0.000 1.506 30 L HN 1.767 nan 8.230 nan 0.000 0.405 31 G N -0.009 108.801 108.800 0.018 0.000 2.548 31 G HA2 0.536 4.496 3.960 -0.000 0.000 0.301 31 G HA3 0.536 4.496 3.960 -0.000 0.000 0.301 31 G C -2.100 172.992 174.900 0.319 0.000 1.349 31 G CA -0.925 44.197 45.100 0.036 0.000 0.792 31 G HN 0.510 nan 8.290 nan 0.000 0.481 32 K N 1.346 121.938 120.400 0.320 0.000 2.478 32 K HA 0.303 4.623 4.320 -0.000 0.000 0.236 32 K C -2.049 174.740 176.600 0.315 0.000 1.021 32 K CA -1.609 54.860 56.287 0.303 0.000 1.010 32 K CB 2.746 35.380 32.500 0.224 0.000 1.331 32 K HN 0.048 nan 8.250 nan 0.000 0.470 33 P HA -0.189 nan 4.420 nan 0.000 0.217 33 P C 0.374 177.535 177.300 -0.231 0.000 1.148 33 P CA 1.415 64.400 63.100 -0.192 0.000 0.834 33 P CB 0.101 31.478 31.700 -0.539 0.000 0.783 34 F N -1.089 118.939 119.950 0.130 0.000 2.664 34 F HA 0.038 4.565 4.527 -0.000 0.000 0.296 34 F C 2.107 177.984 175.800 0.129 0.000 1.125 34 F CA 0.585 58.655 58.000 0.117 0.000 1.444 34 F CB -0.275 38.780 39.000 0.092 0.000 1.114 34 F HN -0.124 nan 8.300 nan 0.000 0.576 35 E N -0.105 120.266 120.200 0.285 0.000 2.447 35 E HA 0.129 4.479 4.350 -0.000 0.000 0.195 35 E C 1.741 178.490 176.600 0.248 0.000 1.028 35 E CA 0.764 57.305 56.400 0.236 0.000 0.876 35 E CB 0.054 29.872 29.700 0.197 0.000 0.885 35 E HN 0.321 nan 8.360 nan 0.000 0.500 36 G N 2.241 111.183 108.800 0.236 0.000 2.198 36 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.257 36 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.257 36 G C 0.034 175.130 174.900 0.327 0.000 1.042 36 G CA 0.718 45.956 45.100 0.230 0.000 0.791 36 G HN 0.174 nan 8.290 nan 0.000 0.502 37 K N -0.498 120.078 120.400 0.293 0.000 2.395 37 K HA 0.747 5.067 4.320 -0.000 0.000 0.247 37 K C 0.086 176.721 176.600 0.059 0.000 0.973 37 K CA -0.756 55.649 56.287 0.198 0.000 0.828 37 K CB 1.803 34.374 32.500 0.119 0.000 1.272 37 K HN 0.557 nan 8.250 nan 0.000 0.439 38 Q N -0.904 118.842 119.800 -0.091 0.000 2.647 38 Q HA 0.521 4.861 4.340 -0.000 0.000 0.283 38 Q C -1.641 174.178 176.000 -0.301 0.000 0.943 38 Q CA -1.127 54.488 55.803 -0.314 0.000 0.813 38 Q CB 1.789 30.107 28.738 -0.700 0.000 1.477 38 Q HN 0.609 nan 8.270 nan 0.000 0.393 39 S N 0.908 116.406 115.700 -0.338 0.000 2.556 39 S HA 0.903 5.373 4.470 -0.000 0.000 0.271 39 S C -0.649 173.852 174.600 -0.164 0.000 1.135 39 S CA -0.717 57.252 58.200 -0.384 0.000 0.858 39 S CB 1.734 64.518 63.200 -0.694 0.000 1.114 39 S HN 0.968 nan 8.310 nan 0.000 0.468 40 M N 0.332 119.905 119.600 -0.046 0.000 2.603 40 M HA 0.649 5.129 4.480 -0.000 0.000 0.275 40 M C -2.431 173.874 176.300 0.009 0.000 1.226 40 M CA -0.664 54.623 55.300 -0.022 0.000 0.870 40 M CB 1.973 34.565 32.600 -0.014 0.000 1.716 40 M HN 0.451 nan 8.290 nan 0.000 0.482 41 D N 2.566 122.955 120.400 -0.017 0.000 2.362 41 D HA 0.762 5.402 4.640 -0.000 0.000 0.247 41 D C -1.269 174.996 176.300 -0.058 0.000 1.050 41 D CA -0.239 53.749 54.000 -0.021 0.000 0.839 41 D CB 2.782 43.573 40.800 -0.015 0.000 1.283 41 D HN 0.564 nan 8.370 nan 0.000 0.477 42 L N 1.383 122.563 121.223 -0.071 0.000 2.381 42 L HA 0.499 4.839 4.340 -0.000 0.000 0.268 42 L C -0.256 176.594 176.870 -0.033 0.000 0.997 42 L CA -0.791 53.987 54.840 -0.103 0.000 0.818 42 L CB 2.125 44.045 42.059 -0.231 0.000 1.310 42 L HN 0.021 nan 8.230 nan 0.000 0.416 43 K N 1.899 122.301 120.400 0.003 0.000 2.471 43 K HA 0.498 4.818 4.320 -0.000 0.000 0.252 43 K C -1.182 175.475 176.600 0.094 0.000 0.938 43 K CA -0.792 55.515 56.287 0.035 0.000 0.796 43 K CB 2.903 35.414 32.500 0.019 0.000 1.161 43 K HN 0.185 nan 8.250 nan 0.000 0.425 44 V N 4.679 124.663 119.914 0.116 0.000 2.479 44 V HA -0.013 4.107 4.120 -0.000 0.000 0.281 44 V C 0.863 177.031 176.094 0.124 0.000 1.031 44 V CA 0.274 62.672 62.300 0.162 0.000 1.038 44 V CB 0.623 32.529 31.823 0.138 0.000 0.981 44 V HN 0.710 nan 8.190 nan 0.000 0.478 45 K N 3.174 123.661 120.400 0.145 0.000 2.244 45 K HA 0.275 4.595 4.320 -0.000 0.000 0.200 45 K C 0.449 177.116 176.600 0.112 0.000 1.052 45 K CA 0.601 56.952 56.287 0.107 0.000 0.980 45 K CB 0.549 33.108 32.500 0.099 0.000 0.838 45 K HN 0.721 nan 8.250 nan 0.000 0.481 46 E N -1.187 119.106 120.200 0.155 0.000 2.343 46 E HA 0.473 4.823 4.350 -0.000 0.000 0.270 46 E C -0.028 176.704 176.600 0.220 0.000 0.895 46 E CA -0.274 56.220 56.400 0.156 0.000 0.767 46 E CB 2.024 31.806 29.700 0.137 0.000 1.248 46 E HN 0.169 nan 8.360 nan 0.000 0.440 47 G N 1.412 110.324 108.800 0.187 0.000 2.253 47 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.251 47 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.251 47 G C 0.633 175.600 174.900 0.112 0.000 0.998 47 G CA -0.164 45.064 45.100 0.213 0.000 0.621 47 G HN 0.798 nan 8.290 nan 0.000 0.524 48 G N 1.480 110.329 108.800 0.081 0.000 2.491 48 G HA2 0.506 4.466 3.960 -0.000 0.000 0.238 48 G HA3 0.506 4.466 3.960 -0.000 0.000 0.238 48 G C -1.074 173.827 174.900 0.003 0.000 1.277 48 G CA 0.210 45.319 45.100 0.015 0.000 0.851 48 G HN 0.460 nan 8.290 nan 0.000 0.573 49 P HA 0.197 nan 4.420 nan 0.000 0.281 49 P C -0.039 177.171 177.300 -0.151 0.000 1.252 49 P CA -0.379 62.678 63.100 -0.072 0.000 0.778 49 P CB 1.163 32.826 31.700 -0.061 0.000 0.895 50 L N 6.107 127.170 121.223 -0.266 0.000 2.513 50 L HA 0.059 4.399 4.340 -0.000 0.000 0.272 50 L C -0.698 175.827 176.870 -0.575 0.000 1.187 50 L CA -1.134 53.358 54.840 -0.581 0.000 0.895 50 L CB 0.096 41.556 42.059 -0.999 0.000 1.147 50 L HN 0.323 nan 8.230 nan 0.000 0.483 51 P HA -0.045 nan 4.420 nan 0.000 0.245 51 P C -0.373 176.799 177.300 -0.214 0.000 1.212 51 P CA 0.500 63.449 63.100 -0.251 0.000 0.774 51 P CB -0.080 31.540 31.700 -0.133 0.000 0.999 52 F N -1.531 118.283 119.950 -0.227 0.000 2.598 52 F HA 0.811 5.338 4.527 -0.000 0.000 0.327 52 F C -0.249 175.349 175.800 -0.338 0.000 1.057 52 F CA -2.525 55.295 58.000 -0.300 0.000 0.957 52 F CB 0.260 39.060 39.000 -0.332 0.000 1.278 52 F HN -0.209 nan 8.300 nan 0.000 0.484 53 A N 1.247 123.998 122.820 -0.116 0.000 2.524 53 A HA 0.093 4.413 4.320 -0.000 0.000 0.250 53 A C 0.374 177.900 177.584 -0.097 0.000 1.078 53 A CA -0.168 51.729 52.037 -0.233 0.000 0.761 53 A CB -0.760 18.083 19.000 -0.262 0.000 1.012 53 A HN 0.967 nan 8.150 nan 0.000 0.500 54 Y N 1.746 121.796 120.300 -0.417 0.000 2.274 54 Y HA -0.210 4.340 4.550 -0.000 0.000 0.290 54 Y C 1.629 177.506 175.900 -0.038 0.000 1.145 54 Y CA 2.422 60.381 58.100 -0.234 0.000 1.203 54 Y CB 0.146 38.398 38.460 -0.347 0.000 0.984 54 Y HN 0.802 nan 8.280 nan 0.000 0.533 55 D N 0.460 120.878 120.400 0.031 0.000 2.228 55 D HA -0.231 4.409 4.640 -0.000 0.000 0.203 55 D C 2.033 178.490 176.300 0.262 0.000 0.988 55 D CA 1.852 55.901 54.000 0.081 0.000 0.864 55 D CB -0.585 40.069 40.800 -0.243 0.000 0.928 55 D HN 0.689 nan 8.370 nan 0.000 0.469 56 I N -2.331 118.338 120.570 0.163 0.000 3.083 56 I HA -0.081 4.089 4.170 -0.000 0.000 0.273 56 I C 1.547 177.821 176.117 0.262 0.000 1.297 56 I CA 0.810 62.351 61.300 0.401 0.000 1.452 56 I CB -0.168 37.997 38.000 0.274 0.000 1.078 56 I HN -0.096 nan 8.210 nan 0.000 0.484 57 L N 0.607 121.775 121.223 -0.091 0.000 2.609 57 L HA 0.089 4.429 4.340 -0.000 0.000 0.230 57 L C 2.644 179.391 176.870 -0.206 0.000 1.087 57 L CA 0.803 55.361 54.840 -0.470 0.000 0.874 57 L CB -0.375 41.199 42.059 -0.808 0.000 1.114 57 L HN 0.346 nan 8.230 nan 0.000 0.488 58 T N -2.888 111.781 114.554 0.192 0.000 2.788 58 T HA -0.202 4.148 4.350 -0.000 0.000 0.268 58 T C 1.828 176.712 174.700 0.305 0.000 1.044 58 T CA 1.844 64.187 62.100 0.405 0.000 1.139 58 T CB -0.815 68.368 68.868 0.525 0.000 0.867 58 T HN 0.390 nan 8.240 nan 0.000 0.454 59 T N -0.608 114.080 114.554 0.223 0.000 3.163 59 T HA 0.164 4.514 4.350 -0.000 0.000 0.260 59 T C 1.711 176.448 174.700 0.062 0.000 1.156 59 T CA 0.365 62.514 62.100 0.083 0.000 1.072 59 T CB -0.490 68.370 68.868 -0.013 0.000 0.937 59 T HN 0.294 nan 8.240 nan 0.000 0.528 60 V N -0.171 119.782 119.914 0.065 0.000 2.992 60 V HA 0.264 4.384 4.120 -0.000 0.000 0.250 60 V C 1.018 177.204 176.094 0.154 0.000 1.090 60 V CA 0.241 62.625 62.300 0.140 0.000 1.101 60 V CB -0.622 31.240 31.823 0.065 0.000 0.743 60 V HN 0.356 nan 8.190 nan 0.000 0.468 66 R N 1.612 121.974 120.500 -0.231 0.000 2.377 66 R HA 0.150 4.490 4.340 -0.000 0.000 0.207 66 R C 0.992 176.926 176.300 -0.610 0.000 1.075 66 R CA 0.733 56.404 56.100 -0.715 0.000 1.035 66 R CB -0.470 28.670 30.300 -1.934 0.000 0.857 66 R HN 0.450 nan 8.270 nan 0.000 0.475 67 V N -0.176 119.529 119.914 -0.348 0.000 2.515 67 V HA -0.142 3.978 4.120 -0.000 0.000 0.250 67 V C 0.772 176.607 176.094 -0.432 0.000 1.058 67 V CA 1.220 63.304 62.300 -0.360 0.000 1.064 67 V CB -0.501 30.980 31.823 -0.569 0.000 0.675 67 V HN 0.173 nan 8.190 nan 0.000 0.461 68 F N 1.105 120.998 119.950 -0.096 0.000 2.705 68 F HA 0.540 5.067 4.527 -0.000 0.000 0.355 68 F C 0.588 176.372 175.800 -0.026 0.000 1.172 68 F CA 0.171 58.153 58.000 -0.030 0.000 1.332 68 F CB -0.318 38.699 39.000 0.027 0.000 1.621 68 F HN 0.056 nan 8.300 nan 0.000 0.605 69 A N 1.294 124.144 122.820 0.049 0.000 2.381 69 A HA 0.435 4.755 4.320 -0.000 0.000 0.299 69 A C -0.511 177.113 177.584 0.066 0.000 1.049 69 A CA -0.988 51.051 52.037 0.003 0.000 0.715 69 A CB 0.948 19.910 19.000 -0.063 0.000 1.222 69 A HN 0.290 nan 8.150 nan 0.000 0.428 70 K N 2.562 122.969 120.400 0.012 0.000 2.363 70 K HA 0.263 4.583 4.320 -0.000 0.000 0.289 70 K C -1.557 175.048 176.600 0.008 0.000 1.063 70 K CA 0.266 56.598 56.287 0.075 0.000 0.967 70 K CB 0.026 32.573 32.500 0.079 0.000 0.987 70 K HN 0.641 nan 8.250 nan 0.000 0.473 71 Y N 6.106 126.453 120.300 0.078 0.000 2.353 71 Y HA 0.227 4.777 4.550 -0.000 0.000 0.340 71 Y C -1.536 174.417 175.900 0.088 0.000 0.972 71 Y CA -1.917 56.229 58.100 0.077 0.000 1.157 71 Y CB 0.941 39.443 38.460 0.069 0.000 1.157 71 Y HN 0.635 nan 8.280 nan 0.000 0.495 72 P HA -0.039 nan 4.420 nan 0.000 0.270 72 P C 0.480 177.870 177.300 0.150 0.000 1.223 72 P CA -0.070 63.111 63.100 0.134 0.000 0.785 72 P CB 1.112 32.870 31.700 0.095 0.000 0.923 73 E N 1.595 121.861 120.200 0.110 0.000 2.160 73 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 73 E C 0.821 177.464 176.600 0.072 0.000 0.991 73 E CA 1.275 57.728 56.400 0.088 0.000 0.810 73 E CB -0.141 29.597 29.700 0.064 0.000 0.742 73 E HN 0.454 nan 8.360 nan 0.000 0.466 74 N N 0.689 119.430 118.700 0.069 0.000 2.378 74 N HA 0.112 4.852 4.740 -0.000 0.000 0.243 74 N C -0.502 175.034 175.510 0.044 0.000 1.137 74 N CA 0.062 53.142 53.050 0.050 0.000 0.862 74 N CB 0.060 38.575 38.487 0.046 0.000 1.116 74 N HN 0.136 nan 8.380 nan 0.000 0.499 75 I N 0.114 120.718 120.570 0.057 0.000 2.571 75 I HA 0.218 4.388 4.170 -0.000 0.000 0.289 75 I C -0.345 175.767 176.117 -0.009 0.000 1.115 75 I CA -1.280 60.029 61.300 0.015 0.000 1.045 75 I CB 2.615 40.650 38.000 0.058 0.000 1.238 75 I HN -0.284 nan 8.210 nan 0.000 0.424 76 V N 4.336 124.180 119.914 -0.117 0.000 2.617 76 V HA -0.075 4.045 4.120 -0.000 0.000 0.304 76 V C 0.370 176.263 176.094 -0.335 0.000 1.040 76 V CA 0.518 62.719 62.300 -0.165 0.000 1.149 76 V CB 0.497 32.233 31.823 -0.144 0.000 0.914 76 V HN 0.691 nan 8.190 nan 0.000 0.487 77 D N 3.429 123.591 120.400 -0.397 0.000 2.485 77 D HA 0.097 4.737 4.640 -0.000 0.000 0.221 77 D C 0.527 176.563 176.300 -0.439 0.000 1.112 77 D CA -0.421 53.154 54.000 -0.709 0.000 0.911 77 D CB 0.568 41.046 40.800 -0.537 0.000 1.019 77 D HN 0.605 nan 8.370 nan 0.000 0.516 78 Y N 3.657 123.558 120.300 -0.665 0.000 2.274 78 Y HA -0.211 4.339 4.550 0.000 0.000 0.290 78 Y C 0.986 176.434 175.900 -0.754 0.000 1.145 78 Y CA 1.658 59.337 58.100 -0.702 0.000 1.203 78 Y CB -0.013 37.906 38.460 -0.902 0.000 0.984 78 Y HN 0.298 nan 8.280 nan 0.000 0.533 79 F N 0.117 119.883 119.950 -0.307 0.000 2.118 79 F HA -0.051 4.476 4.527 -0.000 0.000 0.293 79 F C 2.281 178.022 175.800 -0.098 0.000 1.102 79 F CA 1.438 59.234 58.000 -0.339 0.000 1.247 79 F CB -0.728 38.074 39.000 -0.330 0.000 1.017 79 F HN -0.223 nan 8.300 nan 0.000 0.475 80 K N 0.239 120.681 120.400 0.071 0.000 2.057 80 K HA -0.193 4.127 4.320 -0.000 0.000 0.207 80 K C 2.028 178.702 176.600 0.123 0.000 1.049 80 K CA 1.479 57.827 56.287 0.101 0.000 0.931 80 K CB -0.459 32.027 32.500 -0.023 0.000 0.714 80 K HN 0.361 nan 8.250 nan 0.000 0.440 81 Q N 0.635 120.417 119.800 -0.030 0.000 2.152 81 Q HA -0.206 4.134 4.340 -0.000 0.000 0.206 81 Q C 2.304 178.266 176.000 -0.063 0.000 0.985 81 Q CA 2.088 57.852 55.803 -0.066 0.000 0.863 81 Q CB -0.291 28.347 28.738 -0.168 0.000 0.904 81 Q HN 0.408 nan 8.270 nan 0.000 0.422 82 S N 0.266 115.885 115.700 -0.134 0.000 2.359 82 S HA -0.188 4.282 4.470 -0.000 0.000 0.223 82 S C 0.735 175.262 174.600 -0.121 0.000 1.039 82 S CA 0.656 58.734 58.200 -0.204 0.000 1.042 82 S CB -0.770 62.251 63.200 -0.298 0.000 0.915 82 S HN 0.175 nan 8.310 nan 0.000 0.439 83 F N 3.489 123.479 119.950 0.066 0.000 2.532 83 F HA 0.256 4.783 4.527 -0.000 0.000 0.323 83 F C -0.487 175.341 175.800 0.048 0.000 1.234 83 F CA -1.585 56.473 58.000 0.098 0.000 1.323 83 F CB -0.329 38.771 39.000 0.166 0.000 1.183 83 F HN 0.016 nan 8.300 nan 0.000 0.589 84 P HA -0.192 nan 4.420 nan 0.000 0.219 84 P C 0.782 178.208 177.300 0.209 0.000 1.146 84 P CA 1.646 64.923 63.100 0.294 0.000 0.808 84 P CB 0.149 31.942 31.700 0.154 0.000 0.779 85 E N 0.036 120.252 120.200 0.027 0.000 2.118 85 E HA 0.076 4.426 4.350 -0.000 0.000 0.195 85 E C 1.510 177.948 176.600 -0.271 0.000 0.992 85 E CA 1.301 57.658 56.400 -0.073 0.000 0.804 85 E CB -0.943 28.710 29.700 -0.078 0.000 0.741 85 E HN 0.404 nan 8.360 nan 0.000 0.458 86 G N -0.653 107.739 108.800 -0.679 0.000 2.632 86 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.224 86 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.224 86 G C -0.667 173.996 174.900 -0.395 0.000 1.341 86 G CA -0.240 44.104 45.100 -1.259 0.000 0.880 86 G HN 0.368 nan 8.290 nan 0.000 0.566 87 Y N -2.008 118.066 120.300 -0.376 0.000 2.744 87 Y HA 0.869 5.419 4.550 0.000 0.000 0.330 87 Y C -0.015 175.897 175.900 0.020 0.000 1.263 87 Y CA -0.557 57.484 58.100 -0.098 0.000 1.065 87 Y CB 0.948 39.424 38.460 0.026 0.000 1.306 87 Y HN 1.896 nan 8.280 nan 0.000 0.459 88 S N 0.979 116.686 115.700 0.011 0.000 2.599 88 S HA 0.851 5.321 4.470 -0.000 0.000 0.287 88 S C -1.521 173.196 174.600 0.195 0.000 1.105 88 S CA -0.595 57.531 58.200 -0.124 0.000 0.899 88 S CB 2.045 65.178 63.200 -0.111 0.000 1.100 88 S HN 1.441 nan 8.310 nan 0.000 0.482 89 W N 0.290 121.596 121.300 0.010 0.000 3.083 89 W HA 0.780 5.440 4.660 0.000 0.000 0.333 89 W C -1.569 174.883 176.519 -0.112 0.000 1.217 89 W CA -0.851 56.489 57.345 -0.008 0.000 1.170 89 W CB 0.762 30.245 29.460 0.038 0.000 1.437 89 W HN 0.736 nan 8.180 nan 0.000 0.557 90 E N 1.524 121.923 120.200 0.332 0.000 2.312 90 E HA 0.681 5.031 4.350 -0.000 0.000 0.267 90 E C -1.162 175.540 176.600 0.170 0.000 0.894 90 E CA -1.134 55.379 56.400 0.188 0.000 0.773 90 E CB 3.464 33.174 29.700 0.017 0.000 1.241 90 E HN 0.384 nan 8.360 nan 0.000 0.432 91 R N 0.734 121.286 120.500 0.086 0.000 2.643 91 R HA 0.484 4.824 4.340 -0.000 0.000 0.269 91 R C -1.698 174.503 176.300 -0.164 0.000 1.037 91 R CA -0.493 55.545 56.100 -0.102 0.000 0.894 91 R CB 2.145 32.315 30.300 -0.217 0.000 1.238 91 R HN 0.501 nan 8.270 nan 0.000 0.459 92 S N 3.141 118.721 115.700 -0.200 0.000 2.482 92 S HA 0.632 5.102 4.470 -0.000 0.000 0.303 92 S C -0.938 173.533 174.600 -0.215 0.000 1.091 92 S CA -0.660 57.435 58.200 -0.175 0.000 1.057 92 S CB 0.945 64.076 63.200 -0.114 0.000 1.031 92 S HN 0.538 nan 8.310 nan 0.000 0.485 93 M N 4.447 123.929 119.600 -0.198 0.000 2.035 93 M HA 0.328 4.808 4.480 -0.000 0.000 0.286 93 M C -0.884 175.334 176.300 -0.137 0.000 0.907 93 M CA -0.473 54.720 55.300 -0.177 0.000 0.935 93 M CB 1.403 33.861 32.600 -0.236 0.000 1.557 93 M HN 0.534 nan 8.290 nan 0.000 0.426 94 N N 2.246 120.859 118.700 -0.145 0.000 2.485 94 N HA 0.346 5.086 4.740 -0.000 0.000 0.243 94 N C -1.777 173.614 175.510 -0.197 0.000 0.987 94 N CA -0.169 52.813 53.050 -0.113 0.000 0.940 94 N CB 0.692 39.139 38.487 -0.066 0.000 1.122 94 N HN 0.346 nan 8.380 nan 0.000 0.509 95 Y N 1.213 121.502 120.300 -0.019 0.000 2.304 95 Y HA 0.097 4.647 4.550 0.000 0.000 0.328 95 Y C 1.788 177.650 175.900 -0.063 0.000 1.123 95 Y CA -0.395 57.656 58.100 -0.082 0.000 1.218 95 Y CB 1.066 39.539 38.460 0.020 0.000 1.207 95 Y HN 0.606 nan 8.280 nan 0.000 0.495 96 E N 0.145 120.356 120.200 0.018 0.000 2.233 96 E HA -0.279 4.071 4.350 -0.000 0.000 0.199 96 E C 0.386 177.077 176.600 0.151 0.000 1.004 96 E CA 1.776 58.218 56.400 0.071 0.000 0.819 96 E CB -0.203 29.537 29.700 0.066 0.000 0.738 96 E HN 0.744 nan 8.360 nan 0.000 0.478 97 D N -0.395 120.166 120.400 0.269 0.000 2.434 97 D HA 0.125 4.765 4.640 -0.000 0.000 0.232 97 D C 1.161 177.550 176.300 0.147 0.000 1.166 97 D CA 0.258 54.397 54.000 0.231 0.000 0.830 97 D CB 0.300 41.282 40.800 0.303 0.000 0.960 97 D HN 0.379 nan 8.370 nan 0.000 0.497 98 G N -0.827 108.034 108.800 0.101 0.000 2.176 98 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.253 98 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.253 98 G C 0.646 175.509 174.900 -0.062 0.000 0.979 98 G CA -0.112 45.002 45.100 0.025 0.000 0.641 98 G HN 0.798 nan 8.290 nan 0.000 0.530 99 G N -0.144 108.601 108.800 -0.091 0.000 2.403 99 G HA2 0.573 4.533 3.960 -0.000 0.000 0.259 99 G HA3 0.573 4.533 3.960 -0.000 0.000 0.259 99 G C -0.201 174.521 174.900 -0.296 0.000 1.244 99 G CA -0.172 44.577 45.100 -0.586 0.000 0.849 99 G HN 0.729 nan 8.290 nan 0.000 0.532 100 I N 0.695 121.021 120.570 -0.406 0.000 2.619 100 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 100 I C -0.608 175.430 176.117 -0.131 0.000 1.100 100 I CA -0.661 60.559 61.300 -0.133 0.000 1.043 100 I CB 2.430 40.358 38.000 -0.120 0.000 1.239 100 I HN 0.336 nan 8.210 nan 0.000 0.420 101 C N 6.338 125.618 119.300 -0.035 0.000 2.507 101 C HA 0.680 5.140 4.460 -0.000 0.000 0.319 101 C C -0.130 174.690 174.990 -0.283 0.000 1.208 101 C CA -0.535 58.374 59.018 -0.181 0.000 1.619 101 C CB 1.472 29.154 27.740 -0.096 0.000 2.230 101 C HN 0.531 nan 8.230 nan 0.000 0.492 102 I N 2.561 122.898 120.570 -0.388 0.000 2.545 102 I HA 0.722 4.892 4.170 -0.000 0.000 0.292 102 I C -0.032 175.861 176.117 -0.374 0.000 1.040 102 I CA -0.040 61.080 61.300 -0.299 0.000 1.068 102 I CB 1.686 39.564 38.000 -0.204 0.000 1.251 102 I HN 0.788 nan 8.210 nan 0.000 0.424 103 A N 3.385 126.064 122.820 -0.235 0.000 2.589 103 A HA 0.842 5.162 4.320 -0.000 0.000 0.296 103 A C -0.689 176.827 177.584 -0.114 0.000 1.062 103 A CA -0.548 51.387 52.037 -0.170 0.000 0.686 103 A CB 1.968 20.905 19.000 -0.105 0.000 1.282 103 A HN 0.661 nan 8.150 nan 0.000 0.404 104 T N -0.621 113.777 114.554 -0.259 0.000 2.906 104 T HA 0.767 5.117 4.350 -0.000 0.000 0.295 104 T C -1.024 173.249 174.700 -0.712 0.000 1.061 104 T CA -0.773 61.069 62.100 -0.431 0.000 1.000 104 T CB 1.866 70.577 68.868 -0.262 0.000 1.103 104 T HN 0.807 nan 8.240 nan 0.000 0.486 105 N N 1.047 119.096 118.700 -1.085 0.000 2.454 105 N HA 0.342 5.082 4.740 -0.000 0.000 0.291 105 N C -2.297 172.773 175.510 -0.733 0.000 1.079 105 N CA -0.436 52.001 53.050 -1.022 0.000 0.893 105 N CB 2.271 39.785 38.487 -1.621 0.000 1.512 105 N HN 0.793 nan 8.380 nan 0.000 0.497 106 D N 3.597 123.761 120.400 -0.392 0.000 2.392 106 D HA 0.373 5.013 4.640 -0.000 0.000 0.228 106 D C -0.431 175.777 176.300 -0.153 0.000 1.074 106 D CA -0.235 53.614 54.000 -0.251 0.000 0.838 106 D CB 0.502 41.217 40.800 -0.142 0.000 1.067 106 D HN 0.491 nan 8.370 nan 0.000 0.511 107 I N 3.549 123.998 120.570 -0.202 0.000 2.339 107 I HA 0.261 4.431 4.170 -0.000 0.000 0.290 107 I C 0.810 177.011 176.117 0.140 0.000 0.994 107 I CA -0.497 60.823 61.300 0.033 0.000 1.191 107 I CB 1.581 39.539 38.000 -0.069 0.000 1.343 107 I HN 0.321 nan 8.210 nan 0.000 0.458 108 T N 3.729 118.461 114.554 0.296 0.000 2.927 108 T HA 0.761 5.111 4.350 -0.000 0.000 0.286 108 T C -0.813 174.185 174.700 0.498 0.000 1.040 108 T CA -0.873 61.409 62.100 0.303 0.000 1.010 108 T CB 2.277 71.240 68.868 0.160 0.000 1.177 108 T HN 0.292 nan 8.240 nan 0.000 0.546 109 L N 1.275 122.735 121.223 0.396 0.000 2.409 109 L HA 0.648 4.988 4.340 -0.000 0.000 0.272 109 L C -1.726 175.202 176.870 0.096 0.000 0.980 109 L CA -0.314 54.677 54.840 0.251 0.000 0.826 109 L CB 1.962 44.208 42.059 0.311 0.000 1.268 109 L HN 0.877 nan 8.230 nan 0.000 0.407 110 D N 4.317 124.721 120.400 0.008 0.000 2.420 110 D HA 0.586 5.226 4.640 -0.000 0.000 0.255 110 D C 0.568 176.836 176.300 -0.054 0.000 1.185 110 D CA 0.891 54.889 54.000 -0.005 0.000 0.904 110 D CB 1.049 41.854 40.800 0.009 0.000 1.102 110 D HN 0.897 nan 8.370 nan 0.000 0.534 111 G N 4.870 113.637 108.800 -0.054 0.000 2.536 111 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.277 111 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.277 111 G C 0.437 175.253 174.900 -0.139 0.000 1.155 111 G CA 0.497 45.554 45.100 -0.071 0.000 0.960 111 G HN 0.594 nan 8.290 nan 0.000 0.544 112 D N -0.406 119.906 120.400 -0.148 0.000 2.424 112 D HA 0.446 5.086 4.640 -0.000 0.000 0.220 112 D C 0.455 176.585 176.300 -0.284 0.000 1.150 112 D CA 0.447 54.322 54.000 -0.208 0.000 0.831 112 D CB 0.233 40.968 40.800 -0.108 0.000 0.981 112 D HN 0.690 nan 8.370 nan 0.000 0.500 113 C N 0.661 119.795 119.300 -0.277 0.000 2.408 113 C HA 0.641 5.101 4.460 -0.000 0.000 0.321 113 C C -0.747 174.093 174.990 -0.250 0.000 1.245 113 C CA -0.974 57.908 59.018 -0.227 0.000 1.523 113 C CB -0.624 27.062 27.740 -0.090 0.000 2.178 113 C HN 0.243 nan 8.230 nan 0.000 0.488 114 F N 5.061 125.010 119.950 -0.002 0.000 2.375 114 F HA 0.611 5.138 4.527 0.000 0.000 0.333 114 F C 0.355 176.116 175.800 -0.065 0.000 1.104 114 F CA -0.463 57.560 58.000 0.039 0.000 1.149 114 F CB 0.878 39.967 39.000 0.149 0.000 1.190 114 F HN 0.282 nan 8.300 nan 0.000 0.533 115 I N 3.478 124.197 120.570 0.248 0.000 2.410 115 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 115 I C -1.084 175.206 176.117 0.288 0.000 1.009 115 I CA -0.871 60.508 61.300 0.133 0.000 1.111 115 I CB 0.691 38.762 38.000 0.119 0.000 1.262 115 I HN 0.239 nan 8.210 nan 0.000 0.443 116 Y N 4.167 124.551 120.300 0.141 0.000 2.341 116 Y HA 0.486 5.036 4.550 0.000 0.000 0.337 116 Y C 0.495 176.418 175.900 0.039 0.000 1.014 116 Y CA -1.582 56.566 58.100 0.079 0.000 1.111 116 Y CB 1.089 39.622 38.460 0.122 0.000 1.194 116 Y HN 0.494 nan 8.280 nan 0.000 0.462 117 E N 4.603 124.877 120.200 0.124 0.000 2.256 117 E HA 0.439 4.789 4.350 -0.000 0.000 0.243 117 E C -1.258 175.320 176.600 -0.037 0.000 0.925 117 E CA -0.153 56.273 56.400 0.044 0.000 0.748 117 E CB 0.296 29.998 29.700 0.002 0.000 1.206 117 E HN 0.665 nan 8.360 nan 0.000 0.428 118 I N 2.929 123.505 120.570 0.009 0.000 2.498 118 I HA 0.448 4.618 4.170 -0.000 0.000 0.301 118 I C 0.012 176.105 176.117 -0.041 0.000 0.984 118 I CA -0.897 60.369 61.300 -0.056 0.000 1.204 118 I CB 1.512 39.533 38.000 0.034 0.000 1.362 118 I HN 0.323 nan 8.210 nan 0.000 0.471 119 R N 4.801 125.252 120.500 -0.082 0.000 2.575 119 R HA 0.537 4.877 4.340 -0.000 0.000 0.293 119 R C -2.061 174.239 176.300 -0.000 0.000 0.983 119 R CA -0.459 55.607 56.100 -0.056 0.000 0.887 119 R CB 1.210 31.452 30.300 -0.096 0.000 1.184 119 R HN 0.473 nan 8.270 nan 0.000 0.445 120 F N 3.005 122.878 119.950 -0.127 0.000 2.540 120 F HA 0.568 5.095 4.527 -0.000 0.000 0.317 120 F C -1.205 174.560 175.800 -0.058 0.000 1.104 120 F CA -0.416 57.543 58.000 -0.068 0.000 0.913 120 F CB 1.995 41.007 39.000 0.019 0.000 1.170 120 F HN 0.500 nan 8.300 nan 0.000 0.450 121 D N 3.587 123.750 120.400 -0.394 0.000 2.970 121 D HA 0.458 5.098 4.640 -0.000 0.000 0.230 121 D C -1.027 175.118 176.300 -0.260 0.000 1.276 121 D CA -0.432 53.460 54.000 -0.179 0.000 0.910 121 D CB 2.162 42.878 40.800 -0.140 0.000 1.590 121 D HN 0.800 nan 8.370 nan 0.000 0.551 122 G N 0.366 109.151 108.800 -0.025 0.000 2.662 122 G HA2 0.631 4.591 3.960 -0.000 0.000 0.302 122 G HA3 0.631 4.591 3.960 -0.000 0.000 0.302 122 G C -0.442 174.493 174.900 0.057 0.000 1.389 122 G CA -0.584 44.531 45.100 0.025 0.000 0.998 122 G HN 0.335 nan 8.290 nan 0.000 0.502 123 V N -0.572 119.296 119.914 -0.077 0.000 3.156 123 V HA 0.713 4.833 4.120 -0.000 0.000 0.310 123 V C 0.434 176.415 176.094 -0.188 0.000 1.234 123 V CA -1.178 61.088 62.300 -0.056 0.000 1.065 123 V CB 1.733 33.528 31.823 -0.046 0.000 1.088 123 V HN 0.738 nan 8.190 nan 0.000 0.451 124 N N -0.784 117.871 118.700 -0.076 0.000 2.725 124 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 124 N C -0.762 174.692 175.510 -0.093 0.000 1.103 124 N CA 1.020 54.024 53.050 -0.076 0.000 0.707 124 N CB -1.382 37.047 38.487 -0.096 0.000 1.043 124 N HN 0.697 nan 8.380 nan 0.000 0.553 125 F N 1.126 121.092 119.950 0.026 0.000 2.438 125 F HA 0.279 4.806 4.527 -0.000 0.000 0.356 125 F C -1.360 174.448 175.800 0.013 0.000 1.099 125 F CA -1.970 56.036 58.000 0.010 0.000 1.185 125 F CB 0.391 39.376 39.000 -0.025 0.000 1.115 125 F HN -0.132 nan 8.300 nan 0.000 0.526 126 P HA 0.080 nan 4.420 nan 0.000 0.267 126 P C 0.131 177.482 177.300 0.086 0.000 1.205 126 P CA 0.149 63.319 63.100 0.118 0.000 0.765 126 P CB 0.936 32.693 31.700 0.094 0.000 0.828 127 A N 4.186 127.043 122.820 0.062 0.000 1.903 127 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 127 A C 1.280 178.865 177.584 0.002 0.000 1.191 127 A CA 2.091 54.149 52.037 0.035 0.000 0.638 127 A CB -1.302 17.716 19.000 0.029 0.000 0.823 127 A HN 0.681 nan 8.150 nan 0.000 0.451 128 N N -0.416 118.283 118.700 -0.001 0.000 2.295 128 N HA 0.350 5.090 4.740 -0.000 0.000 0.221 128 N C 0.594 176.076 175.510 -0.048 0.000 1.129 128 N CA 0.250 53.285 53.050 -0.025 0.000 0.836 128 N CB 0.488 38.965 38.487 -0.017 0.000 1.040 128 N HN 0.482 nan 8.380 nan 0.000 0.494 129 G N 0.915 109.686 108.800 -0.049 0.000 2.580 129 G HA2 0.178 4.138 3.960 -0.000 0.000 0.278 129 G HA3 0.178 4.138 3.960 -0.000 0.000 0.278 129 G C -1.623 173.157 174.900 -0.200 0.000 1.212 129 G CA -1.061 43.977 45.100 -0.104 0.000 0.939 129 G HN -0.052 nan 8.290 nan 0.000 0.513 130 P HA -0.003 nan 4.420 nan 0.000 0.229 130 P C 1.751 178.826 177.300 -0.375 0.000 1.160 130 P CA 0.072 62.948 63.100 -0.373 0.000 0.777 130 P CB 0.262 31.653 31.700 -0.515 0.000 0.814 131 V N -0.884 118.773 119.914 -0.429 0.000 2.346 131 V HA -0.171 3.949 4.120 -0.000 0.000 0.244 131 V C 2.240 178.122 176.094 -0.352 0.000 1.037 131 V CA 1.628 63.637 62.300 -0.485 0.000 1.029 131 V CB -0.887 30.383 31.823 -0.923 0.000 0.663 131 V HN 0.063 nan 8.190 nan 0.000 0.454 132 M N -0.729 118.711 119.600 -0.266 0.000 2.236 132 M HA -0.028 4.452 4.480 -0.000 0.000 0.266 132 M C 2.046 178.265 176.300 -0.134 0.000 1.070 132 M CA 1.289 56.500 55.300 -0.148 0.000 1.137 132 M CB -1.217 31.340 32.600 -0.070 0.000 1.378 132 M HN 0.275 nan 8.290 nan 0.000 0.426 133 Q N 0.983 120.699 119.800 -0.141 0.000 2.488 133 Q HA 0.005 4.345 4.340 -0.000 0.000 0.211 133 Q C 0.236 176.152 176.000 -0.141 0.000 0.967 133 Q CA 0.266 55.996 55.803 -0.122 0.000 0.926 133 Q CB -0.137 28.536 28.738 -0.109 0.000 0.992 133 Q HN 0.513 nan 8.270 nan 0.000 0.506 134 K N -0.169 120.122 120.400 -0.181 0.000 3.129 134 K HA -0.201 4.119 4.320 -0.000 0.000 0.273 134 K C 0.203 176.695 176.600 -0.180 0.000 1.123 134 K CA 0.431 56.597 56.287 -0.202 0.000 0.800 134 K CB -1.028 31.361 32.500 -0.186 0.000 1.238 134 K HN 0.231 nan 8.250 nan 0.000 0.492 135 R N 0.921 121.311 120.500 -0.183 0.000 2.346 135 R HA -0.011 4.329 4.340 -0.000 0.000 0.225 135 R C 0.849 177.047 176.300 -0.170 0.000 0.987 135 R CA 0.817 56.823 56.100 -0.158 0.000 1.106 135 R CB -0.084 30.124 30.300 -0.153 0.000 1.090 135 R HN 0.355 nan 8.270 nan 0.000 0.502 136 T N -3.688 110.749 114.554 -0.195 0.000 2.922 136 T HA 0.318 4.668 4.350 -0.000 0.000 0.285 136 T C 1.160 175.774 174.700 -0.143 0.000 1.005 136 T CA -0.863 61.123 62.100 -0.190 0.000 1.061 136 T CB 2.059 70.785 68.868 -0.238 0.000 1.007 136 T HN -0.173 nan 8.240 nan 0.000 0.502 137 V N 1.186 121.027 119.914 -0.121 0.000 2.911 137 V HA 0.364 4.484 4.120 -0.000 0.000 0.237 137 V C 0.373 176.442 176.094 -0.042 0.000 1.156 137 V CA 0.952 63.215 62.300 -0.061 0.000 1.180 137 V CB -0.752 31.043 31.823 -0.047 0.000 0.932 137 V HN 1.238 nan 8.190 nan 0.000 0.483 138 K N -2.294 118.058 120.400 -0.080 0.000 3.342 138 K HA 0.141 4.461 4.320 -0.000 0.000 0.345 138 K C -2.047 174.541 176.600 -0.019 0.000 1.095 138 K CA -0.836 55.426 56.287 -0.042 0.000 0.829 138 K CB -0.148 32.403 32.500 0.085 0.000 1.471 138 K HN -0.017 nan 8.250 nan 0.000 0.428 139 W N 1.649 123.027 121.300 0.131 0.000 2.251 139 W HA 0.306 4.966 4.660 -0.000 0.000 0.329 139 W C 0.490 177.076 176.519 0.112 0.000 1.234 139 W CA -0.230 57.188 57.345 0.122 0.000 1.228 139 W CB 0.819 30.345 29.460 0.110 0.000 1.135 139 W HN 0.323 nan 8.180 nan 0.000 0.576 140 E N 3.250 123.696 120.200 0.409 0.000 2.342 140 E HA 0.222 4.572 4.350 -0.000 0.000 0.257 140 E C -1.834 174.892 176.600 0.209 0.000 1.150 140 E CA -1.530 55.027 56.400 0.261 0.000 0.926 140 E CB -0.229 29.597 29.700 0.209 0.000 1.074 140 E HN 0.096 nan 8.360 nan 0.000 0.449 141 P HA 0.063 nan 4.420 nan 0.000 0.274 141 P C -0.491 176.849 177.300 0.067 0.000 1.256 141 P CA -0.138 63.031 63.100 0.115 0.000 0.795 141 P CB 0.841 32.601 31.700 0.099 0.000 1.038 142 S N -1.395 114.340 115.700 0.059 0.000 2.776 142 S HA 0.664 5.134 4.470 -0.000 0.000 0.292 142 S C -1.084 173.554 174.600 0.063 0.000 1.187 142 S CA -0.585 57.627 58.200 0.020 0.000 0.834 142 S CB 1.177 64.329 63.200 -0.079 0.000 1.199 142 S HN 0.376 nan 8.310 nan 0.000 0.514 143 T N 1.251 115.835 114.554 0.050 0.000 3.050 143 T HA 0.460 4.810 4.350 -0.000 0.000 0.310 143 T C -1.177 173.580 174.700 0.094 0.000 0.978 143 T CA -0.471 61.684 62.100 0.093 0.000 1.013 143 T CB 1.176 70.097 68.868 0.087 0.000 1.000 143 T HN 0.727 nan 8.240 nan 0.000 0.447 144 E N 2.631 122.898 120.200 0.112 0.000 2.231 144 E HA 0.471 4.821 4.350 -0.000 0.000 0.277 144 E C -0.912 175.686 176.600 -0.005 0.000 0.999 144 E CA -0.908 55.527 56.400 0.059 0.000 0.827 144 E CB 0.711 30.467 29.700 0.093 0.000 1.101 144 E HN 0.105 nan 8.360 nan 0.000 0.393 145 K N 3.331 123.700 120.400 -0.051 0.000 2.240 145 K HA 0.352 4.672 4.320 -0.000 0.000 0.271 145 K C -1.075 175.318 176.600 -0.345 0.000 1.018 145 K CA -0.411 55.696 56.287 -0.299 0.000 0.874 145 K CB 1.067 33.477 32.500 -0.149 0.000 1.098 145 K HN 0.359 nan 8.250 nan 0.000 0.458 146 L N 4.775 125.583 121.223 -0.691 0.000 2.307 146 L HA 0.555 4.895 4.340 -0.000 0.000 0.284 146 L C -0.940 175.652 176.870 -0.463 0.000 1.023 146 L CA -0.683 53.828 54.840 -0.548 0.000 0.810 146 L CB 0.603 42.210 42.059 -0.754 0.000 1.231 146 L HN 0.579 nan 8.230 nan 0.000 0.423 147 Y N 0.726 120.823 120.300 -0.338 0.000 2.552 147 Y HA 0.726 5.276 4.550 0.000 0.000 0.337 147 Y C -0.959 174.882 175.900 -0.099 0.000 1.094 147 Y CA -1.665 56.338 58.100 -0.162 0.000 1.028 147 Y CB 0.520 38.975 38.460 -0.010 0.000 1.321 147 Y HN 0.172 nan 8.280 nan 0.000 0.456 148 V N 3.298 123.196 119.914 -0.027 0.000 2.686 148 V HA 0.555 4.675 4.120 -0.000 0.000 0.295 148 V C -0.197 175.880 176.094 -0.029 0.000 1.055 148 V CA -0.067 62.170 62.300 -0.105 0.000 1.050 148 V CB 1.050 32.846 31.823 -0.044 0.000 0.984 148 V HN 0.756 nan 8.190 nan 0.000 0.482 149 R N 2.653 123.097 120.500 -0.092 0.000 2.518 149 R HA 0.343 4.683 4.340 -0.000 0.000 0.287 149 R C -0.907 175.372 176.300 -0.034 0.000 1.135 149 R CA -0.358 55.727 56.100 -0.024 0.000 0.967 149 R CB 0.614 30.893 30.300 -0.035 0.000 1.212 149 R HN 0.788 nan 8.270 nan 0.000 0.422 150 D N 3.665 124.062 120.400 -0.005 0.000 2.699 150 D HA -0.189 4.451 4.640 -0.000 0.000 0.239 150 D C 0.660 176.956 176.300 -0.007 0.000 1.136 150 D CA 1.923 55.921 54.000 -0.005 0.000 0.668 150 D CB -1.004 39.793 40.800 -0.006 0.000 1.060 150 D HN 1.065 nan 8.370 nan 0.000 0.429 151 G N -2.177 106.619 108.800 -0.006 0.000 2.212 151 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.266 151 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.266 151 G C 0.581 175.490 174.900 0.014 0.000 0.978 151 G CA 1.414 46.518 45.100 0.006 0.000 0.632 151 G HN 1.210 nan 8.290 nan 0.000 0.537 152 V N -2.697 117.200 119.914 -0.029 0.000 3.240 152 V HA 0.942 5.062 4.120 -0.000 0.000 0.306 152 V C 0.167 176.111 176.094 -0.250 0.000 1.227 152 V CA -1.148 61.117 62.300 -0.058 0.000 1.047 152 V CB 1.820 33.636 31.823 -0.012 0.000 1.203 152 V HN 0.752 nan 8.190 nan 0.000 0.471 153 L N 1.388 122.366 121.223 -0.408 0.000 2.341 153 L HA 0.690 5.030 4.340 -0.000 0.000 0.278 153 L C -0.324 176.364 176.870 -0.303 0.000 1.005 153 L CA -0.292 54.240 54.840 -0.513 0.000 0.818 153 L CB 1.463 42.928 42.059 -0.990 0.000 1.259 153 L HN 0.705 nan 8.230 nan 0.000 0.418 154 K N 3.114 123.208 120.400 -0.509 0.000 2.156 154 K HA 0.807 5.127 4.320 -0.000 0.000 0.254 154 K C -0.437 175.928 176.600 -0.391 0.000 0.950 154 K CA -0.635 55.307 56.287 -0.576 0.000 0.849 154 K CB 1.958 33.781 32.500 -1.128 0.000 1.100 154 K HN 0.795 nan 8.250 nan 0.000 0.434 155 G N 2.173 110.879 108.800 -0.156 0.000 2.737 155 G HA2 0.397 4.357 3.960 -0.000 0.000 0.290 155 G HA3 0.397 4.357 3.960 -0.000 0.000 0.290 155 G C -1.239 173.674 174.900 0.022 0.000 1.482 155 G CA -0.464 44.662 45.100 0.043 0.000 1.017 155 G HN 0.346 nan 8.290 nan 0.000 0.529 156 D N 0.543 120.994 120.400 0.085 0.000 2.481 156 D HA 0.634 5.274 4.640 -0.000 0.000 0.244 156 D C -0.832 175.490 176.300 0.037 0.000 1.057 156 D CA -0.432 53.618 54.000 0.083 0.000 0.848 156 D CB 2.923 43.806 40.800 0.138 0.000 1.388 156 D HN 0.363 nan 8.370 nan 0.000 0.475 157 V N 1.863 121.773 119.914 -0.006 0.000 2.852 157 V HA 0.263 4.383 4.120 -0.000 0.000 0.300 157 V C -1.573 174.391 176.094 -0.218 0.000 1.205 157 V CA -0.789 61.449 62.300 -0.104 0.000 0.940 157 V CB 2.161 33.888 31.823 -0.160 0.000 1.047 157 V HN 0.411 nan 8.190 nan 0.000 0.429 158 N N 7.197 125.797 118.700 -0.166 0.000 2.402 158 N HA 0.379 5.119 4.740 -0.000 0.000 0.252 158 N C -0.446 174.913 175.510 -0.253 0.000 1.118 158 N CA -0.093 52.852 53.050 -0.175 0.000 0.945 158 N CB 0.981 39.415 38.487 -0.088 0.000 1.147 158 N HN 0.583 nan 8.380 nan 0.000 0.495 159 M N 1.122 120.496 119.600 -0.377 0.000 2.654 159 M HA 0.660 5.140 4.480 -0.000 0.000 0.310 159 M C -0.019 176.304 176.300 0.038 0.000 1.211 159 M CA -0.917 54.170 55.300 -0.353 0.000 0.947 159 M CB 1.641 33.641 32.600 -1.000 0.000 1.647 159 M HN 0.403 nan 8.290 nan 0.000 0.481 160 A N 1.982 124.992 122.820 0.317 0.000 2.547 160 A HA 0.797 5.117 4.320 -0.000 0.000 0.297 160 A C -1.669 176.205 177.584 0.483 0.000 1.056 160 A CA -0.673 51.589 52.037 0.375 0.000 0.688 160 A CB 1.489 20.635 19.000 0.244 0.000 1.282 160 A HN 0.780 nan 8.150 nan 0.000 0.400 161 L N 2.595 123.979 121.223 0.268 0.000 2.313 161 L HA 0.556 4.896 4.340 -0.000 0.000 0.283 161 L C -0.087 176.797 176.870 0.023 0.000 1.013 161 L CA -0.755 54.091 54.840 0.011 0.000 0.816 161 L CB 1.649 43.590 42.059 -0.197 0.000 1.236 161 L HN 0.801 nan 8.230 nan 0.000 0.419 162 L N 2.794 123.967 121.223 -0.083 0.000 2.349 162 L HA 0.567 4.907 4.340 -0.000 0.000 0.275 162 L C -0.786 175.949 176.870 -0.225 0.000 1.115 162 L CA -0.283 54.328 54.840 -0.381 0.000 0.820 162 L CB 0.721 42.618 42.059 -0.269 0.000 1.135 162 L HN 0.477 nan 8.230 nan 0.000 0.445 163 L N 2.165 123.247 121.223 -0.235 0.000 2.376 163 L HA 0.486 4.826 4.340 -0.000 0.000 0.267 163 L C 0.341 177.135 176.870 -0.126 0.000 1.035 163 L CA -0.922 53.825 54.840 -0.155 0.000 0.800 163 L CB 1.237 43.215 42.059 -0.135 0.000 1.290 163 L HN 0.688 nan 8.230 nan 0.000 0.462 164 E N 0.368 120.508 120.200 -0.100 0.000 2.384 164 E HA 0.228 4.578 4.350 -0.000 0.000 0.266 164 E C 0.625 177.188 176.600 -0.062 0.000 1.012 164 E CA 0.713 57.071 56.400 -0.071 0.000 0.901 164 E CB 0.553 30.216 29.700 -0.061 0.000 0.967 164 E HN 0.848 nan 8.360 nan 0.000 0.435 165 G N 2.184 110.957 108.800 -0.046 0.000 2.175 165 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.244 165 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.244 165 G C 0.616 175.496 174.900 -0.033 0.000 0.982 165 G CA -0.102 44.978 45.100 -0.033 0.000 0.641 165 G HN 1.238 nan 8.290 nan 0.000 0.527 166 G N -1.188 107.579 108.800 -0.056 0.000 2.698 166 G HA2 0.503 4.463 3.960 -0.000 0.000 0.225 166 G HA3 0.503 4.463 3.960 -0.000 0.000 0.225 166 G C 1.167 176.015 174.900 -0.086 0.000 1.345 166 G CA 1.216 46.278 45.100 -0.064 0.000 0.871 166 G HN 2.706 nan 8.290 nan 0.000 0.540 167 G N -1.981 106.793 108.800 -0.043 0.000 2.716 167 G HA2 0.382 4.342 3.960 -0.000 0.000 0.686 167 G HA3 0.382 4.342 3.960 -0.000 0.000 0.686 167 G C -0.574 174.242 174.900 -0.141 0.000 1.337 167 G CA 0.760 45.872 45.100 0.020 0.000 0.829 167 G HN 1.958 nan 8.290 nan 0.000 0.599 168 H N -0.942 118.178 119.070 0.083 0.000 2.771 168 H HA 0.696 5.252 4.556 0.000 0.000 0.367 168 H C -0.850 174.598 175.328 0.200 0.000 1.172 168 H CA -0.498 55.621 56.048 0.120 0.000 1.186 168 H CB 1.836 31.658 29.762 0.100 0.000 1.790 168 H HN 0.741 nan 8.280 nan 0.000 0.556 169 Y N 1.791 122.188 120.300 0.161 0.000 2.363 169 Y HA 0.377 4.927 4.550 0.000 0.000 0.325 169 Y C -0.890 175.140 175.900 0.217 0.000 0.984 169 Y CA -0.989 57.202 58.100 0.152 0.000 1.248 169 Y CB 0.483 38.998 38.460 0.092 0.000 1.116 169 Y HN 0.470 nan 8.280 nan 0.000 0.470 170 R N 3.871 124.374 120.500 0.005 0.000 2.490 170 R HA 0.509 4.849 4.340 -0.000 0.000 0.278 170 R C -1.014 175.159 176.300 -0.210 0.000 1.069 170 R CA -0.196 55.871 56.100 -0.055 0.000 1.080 170 R CB 1.132 31.427 30.300 -0.007 0.000 1.030 170 R HN 0.780 nan 8.270 nan 0.000 0.491 171 C N 2.477 121.679 119.300 -0.163 0.000 2.811 171 C HA 0.342 4.802 4.460 -0.000 0.000 0.352 171 C C -1.637 173.219 174.990 -0.224 0.000 1.098 171 C CA -0.747 58.092 59.018 -0.299 0.000 1.295 171 C CB 1.412 28.851 27.740 -0.502 0.000 1.758 171 C HN 0.727 nan 8.230 nan 0.000 0.488 172 D N 4.601 124.915 120.400 -0.143 0.000 2.233 172 D HA 0.469 5.109 4.640 -0.000 0.000 0.240 172 D C -0.579 175.798 176.300 0.129 0.000 1.074 172 D CA -0.005 53.956 54.000 -0.065 0.000 0.838 172 D CB 0.968 41.739 40.800 -0.050 0.000 1.124 172 D HN 0.331 nan 8.370 nan 0.000 0.475 173 F N 1.622 121.457 119.950 -0.192 0.000 2.404 173 F HA 0.353 4.880 4.527 0.000 0.000 0.339 173 F C 0.944 176.653 175.800 -0.153 0.000 1.105 173 F CA -0.722 57.157 58.000 -0.202 0.000 1.087 173 F CB 1.095 39.943 39.000 -0.254 0.000 1.143 173 F HN -0.116 nan 8.300 nan 0.000 0.491 174 K N 2.988 123.385 120.400 -0.006 0.000 2.656 174 K HA 0.347 4.667 4.320 -0.000 0.000 0.241 174 K C -0.889 175.620 176.600 -0.152 0.000 0.967 174 K CA -0.341 55.917 56.287 -0.049 0.000 0.946 174 K CB 1.826 34.305 32.500 -0.035 0.000 1.164 174 K HN 0.522 nan 8.250 nan 0.000 0.459 175 T N 0.991 115.411 114.554 -0.223 0.000 2.925 175 T HA 0.430 4.780 4.350 -0.000 0.000 0.285 175 T C -0.089 174.339 174.700 -0.453 0.000 1.021 175 T CA -0.401 61.446 62.100 -0.423 0.000 1.042 175 T CB 1.527 69.961 68.868 -0.723 0.000 1.037 175 T HN 0.244 nan 8.240 nan 0.000 0.481 176 T N 2.825 117.116 114.554 -0.438 0.000 2.892 176 T HA 0.388 4.738 4.350 -0.000 0.000 0.311 176 T C -1.149 173.422 174.700 -0.214 0.000 1.033 176 T CA -0.507 61.418 62.100 -0.291 0.000 0.991 176 T CB -0.004 68.786 68.868 -0.130 0.000 0.981 176 T HN 0.402 nan 8.240 nan 0.000 0.457 177 Y N 2.386 122.725 120.300 0.064 0.000 2.350 177 Y HA 0.432 4.982 4.550 -0.000 0.000 0.340 177 Y C 0.905 176.945 175.900 0.234 0.000 1.006 177 Y CA -0.765 57.485 58.100 0.250 0.000 1.166 177 Y CB 0.777 39.334 38.460 0.161 0.000 1.168 177 Y HN 0.285 nan 8.280 nan 0.000 0.502 178 K N 2.912 123.604 120.400 0.488 0.000 2.521 178 K HA 0.635 4.955 4.320 -0.000 0.000 0.248 178 K C -0.575 176.210 176.600 0.309 0.000 0.978 178 K CA -0.677 55.813 56.287 0.339 0.000 0.947 178 K CB 1.438 34.049 32.500 0.185 0.000 1.165 178 K HN 0.757 nan 8.250 nan 0.000 0.445 179 A N 2.762 125.692 122.820 0.183 0.000 2.488 179 A HA 0.056 4.376 4.320 -0.000 0.000 0.249 179 A C 0.647 178.207 177.584 -0.040 0.000 1.083 179 A CA 0.009 51.994 52.037 -0.086 0.000 0.768 179 A CB 0.201 18.895 19.000 -0.510 0.000 1.017 179 A HN 0.774 nan 8.150 nan 0.000 0.496 180 K N 0.711 121.077 120.400 -0.057 0.000 2.555 180 K HA -0.040 4.280 4.320 -0.000 0.000 0.193 180 K C 0.396 176.956 176.600 -0.066 0.000 1.032 180 K CA 1.099 57.352 56.287 -0.056 0.000 1.004 180 K CB -0.270 32.186 32.500 -0.074 0.000 0.804 180 K HN 0.807 nan 8.250 nan 0.000 0.496 181 K N -2.202 118.142 120.400 -0.093 0.000 2.578 181 K HA 0.262 4.582 4.320 -0.000 0.000 0.287 181 K C -0.843 175.695 176.600 -0.104 0.000 1.010 181 K CA -0.955 55.282 56.287 -0.083 0.000 0.889 181 K CB 1.253 33.706 32.500 -0.080 0.000 1.514 181 K HN -0.301 nan 8.250 nan 0.000 0.424 182 V N 1.732 121.600 119.914 -0.078 0.000 2.572 182 V HA 0.313 4.433 4.120 -0.000 0.000 0.291 182 V C 0.200 176.227 176.094 -0.111 0.000 1.039 182 V CA -0.016 62.238 62.300 -0.077 0.000 1.055 182 V CB 0.564 32.359 31.823 -0.046 0.000 0.969 182 V HN 0.610 nan 8.190 nan 0.000 0.482 183 V N 2.631 122.463 119.914 -0.137 0.000 3.206 183 V HA 0.575 4.695 4.120 -0.000 0.000 0.305 183 V C -0.760 175.275 176.094 -0.098 0.000 1.257 183 V CA -1.068 61.131 62.300 -0.167 0.000 1.057 183 V CB 2.211 33.829 31.823 -0.343 0.000 1.075 183 V HN 0.743 nan 8.190 nan 0.000 0.443 184 Q N 1.871 121.621 119.800 -0.084 0.000 2.286 184 Q HA 0.532 4.872 4.340 -0.000 0.000 0.257 184 Q C -0.896 175.102 176.000 -0.002 0.000 0.941 184 Q CA -0.332 55.447 55.803 -0.040 0.000 0.912 184 Q CB 1.518 30.229 28.738 -0.045 0.000 1.192 184 Q HN 0.672 nan 8.270 nan 0.000 0.410 185 L N 5.299 126.535 121.223 0.021 0.000 2.319 185 L HA 0.387 4.727 4.340 -0.000 0.000 0.280 185 L C -1.771 175.082 176.870 -0.029 0.000 1.099 185 L CA -1.814 53.040 54.840 0.024 0.000 0.828 185 L CB -0.099 41.965 42.059 0.009 0.000 1.150 185 L HN 0.389 nan 8.230 nan 0.000 0.442 186 P HA 0.245 nan 4.420 nan 0.000 0.278 186 P C -1.008 176.266 177.300 -0.043 0.000 1.266 186 P CA -0.554 62.478 63.100 -0.113 0.000 0.807 186 P CB 1.278 32.820 31.700 -0.264 0.000 1.094 187 D N -0.746 119.636 120.400 -0.030 0.000 2.478 187 D HA 0.117 4.757 4.640 -0.000 0.000 0.269 187 D C -0.112 176.287 176.300 0.165 0.000 1.232 187 D CA -0.085 53.953 54.000 0.064 0.000 1.059 187 D CB -0.052 40.785 40.800 0.061 0.000 1.104 187 D HN 0.325 nan 8.370 nan 0.000 0.566 188 Y N 1.484 121.814 120.300 0.049 0.000 2.717 188 Y HA 0.011 4.561 4.550 0.000 0.000 0.330 188 Y C 0.739 176.621 175.900 -0.030 0.000 1.217 188 Y CA 0.981 59.076 58.100 -0.008 0.000 1.506 188 Y CB -0.005 38.402 38.460 -0.088 0.000 1.268 188 Y HN 0.338 nan 8.280 nan 0.000 0.561 189 H N 2.962 121.601 119.070 -0.719 0.000 2.883 189 H HA 0.464 5.020 4.556 -0.000 0.000 0.277 189 H C -1.994 172.662 175.328 -1.121 0.000 1.451 189 H CA -1.397 54.238 56.048 -0.688 0.000 1.157 189 H CB 0.551 30.180 29.762 -0.221 0.000 1.851 189 H HN 0.458 nan 8.280 nan 0.000 0.566 190 F N -0.881 118.816 119.950 -0.422 0.000 2.620 190 F HA 0.642 5.169 4.527 -0.000 0.000 0.320 190 F C -0.440 175.051 175.800 -0.515 0.000 1.069 190 F CA -1.123 56.538 58.000 -0.566 0.000 0.953 190 F CB 2.153 40.745 39.000 -0.679 0.000 1.322 190 F HN 0.314 nan 8.300 nan 0.000 0.479 191 V N 1.385 121.197 119.914 -0.170 0.000 2.524 191 V HA 0.293 4.413 4.120 -0.000 0.000 0.297 191 V C -1.107 174.867 176.094 -0.201 0.000 1.035 191 V CA -0.831 61.319 62.300 -0.250 0.000 0.867 191 V CB 1.598 33.218 31.823 -0.337 0.000 1.004 191 V HN 0.622 nan 8.190 nan 0.000 0.426 192 D N 3.434 123.747 120.400 -0.145 0.000 2.302 192 D HA 0.410 5.050 4.640 -0.000 0.000 0.248 192 D C -0.352 175.762 176.300 -0.309 0.000 1.094 192 D CA 0.102 54.039 54.000 -0.105 0.000 0.897 192 D CB 0.896 41.664 40.800 -0.054 0.000 1.200 192 D HN 0.491 nan 8.370 nan 0.000 0.429 193 H N 1.251 120.286 119.070 -0.058 0.000 2.797 193 H HA 0.565 5.121 4.556 -0.000 0.000 0.372 193 H C -0.496 174.833 175.328 0.002 0.000 1.168 193 H CA -0.655 55.362 56.048 -0.052 0.000 1.163 193 H CB 2.380 32.106 29.762 -0.060 0.000 1.778 193 H HN 0.241 nan 8.280 nan 0.000 0.551 194 R N 2.077 122.704 120.500 0.211 0.000 2.772 194 R HA 0.340 4.680 4.340 -0.000 0.000 0.288 194 R C -2.036 174.403 176.300 0.230 0.000 1.365 194 R CA -0.283 55.939 56.100 0.204 0.000 1.023 194 R CB 0.530 30.961 30.300 0.218 0.000 1.261 194 R HN 0.642 nan 8.270 nan 0.000 0.422 195 I N 3.021 123.724 120.570 0.221 0.000 2.433 195 I HA 0.505 4.675 4.170 -0.000 0.000 0.292 195 I C -1.080 175.201 176.117 0.272 0.000 1.001 195 I CA -0.315 61.134 61.300 0.248 0.000 1.119 195 I CB 1.369 39.505 38.000 0.228 0.000 1.289 195 I HN 0.708 nan 8.210 nan 0.000 0.438 196 E N 7.259 127.610 120.200 0.251 0.000 2.331 196 E HA 0.423 4.773 4.350 -0.000 0.000 0.275 196 E C -1.194 175.522 176.600 0.192 0.000 0.895 196 E CA -0.761 55.764 56.400 0.209 0.000 0.753 196 E CB 2.896 32.679 29.700 0.139 0.000 1.216 196 E HN 0.503 nan 8.360 nan 0.000 0.434 197 I N 3.730 124.414 120.570 0.190 0.000 2.291 197 I HA 0.056 4.226 4.170 -0.000 0.000 0.292 197 I C 1.160 177.339 176.117 0.103 0.000 1.064 197 I CA -0.298 61.110 61.300 0.179 0.000 1.269 197 I CB 0.463 38.595 38.000 0.221 0.000 1.418 197 I HN 0.362 nan 8.210 nan 0.000 0.485 198 K N 3.742 124.149 120.400 0.010 0.000 2.062 198 K HA 0.030 4.350 4.320 -0.000 0.000 0.205 198 K C 0.684 177.254 176.600 -0.050 0.000 1.051 198 K CA 0.735 56.973 56.287 -0.081 0.000 0.941 198 K CB -0.096 32.241 32.500 -0.272 0.000 0.719 198 K HN 0.677 nan 8.250 nan 0.000 0.440 199 S N 0.033 115.712 115.700 -0.035 0.000 2.579 199 S HA 0.617 5.087 4.470 -0.000 0.000 0.272 199 S C -0.967 173.571 174.600 -0.103 0.000 1.141 199 S CA -0.972 57.156 58.200 -0.119 0.000 0.843 199 S CB 1.900 65.022 63.200 -0.130 0.000 1.122 199 S HN 0.532 nan 8.310 nan 0.000 0.468 200 H N -1.838 117.073 119.070 -0.266 0.000 3.005 200 H HA 0.616 5.172 4.556 -0.000 0.000 0.311 200 H C -2.088 172.997 175.328 -0.405 0.000 1.366 200 H CA -0.876 54.923 56.048 -0.415 0.000 1.210 200 H CB -0.061 29.252 29.762 -0.748 0.000 1.894 200 H HN 0.642 nan 8.280 nan 0.000 0.520 201 D N 0.320 120.559 120.400 -0.269 0.000 2.294 201 D HA 0.179 4.819 4.640 -0.000 0.000 0.250 201 D C 1.190 177.399 176.300 -0.152 0.000 1.058 201 D CA -0.936 52.935 54.000 -0.215 0.000 0.950 201 D CB 1.729 42.444 40.800 -0.141 0.000 1.158 201 D HN 0.755 nan 8.370 nan 0.000 0.453 202 K N 0.251 120.591 120.400 -0.100 0.000 2.097 202 K HA -0.316 4.004 4.320 -0.000 0.000 0.223 202 K C 0.567 177.197 176.600 0.050 0.000 1.049 202 K CA 2.633 58.907 56.287 -0.021 0.000 0.956 202 K CB -0.325 32.163 32.500 -0.020 0.000 0.746 202 K HN 0.676 nan 8.250 nan 0.000 0.461 203 D N -1.847 118.576 120.400 0.038 0.000 2.358 203 D HA 0.000 4.640 4.640 -0.000 0.000 0.224 203 D C -0.485 175.932 176.300 0.195 0.000 1.123 203 D CA -0.321 53.750 54.000 0.119 0.000 0.833 203 D CB -0.322 40.490 40.800 0.019 0.000 0.946 203 D HN 0.395 nan 8.370 nan 0.000 0.505 204 Y N -0.302 119.912 120.300 -0.144 0.000 3.589 204 Y HA -0.297 4.253 4.550 -0.000 0.000 0.218 204 Y C 0.827 176.566 175.900 -0.268 0.000 1.234 204 Y CA 0.100 58.023 58.100 -0.295 0.000 1.576 204 Y CB -3.090 35.075 38.460 -0.491 0.000 1.487 204 Y HN 0.159 nan 8.280 nan 0.000 0.616 205 N N 0.179 118.845 118.700 -0.057 0.000 2.354 205 N HA -0.037 4.703 4.740 -0.000 0.000 0.179 205 N C -0.143 175.338 175.510 -0.048 0.000 1.021 205 N CA 1.044 54.078 53.050 -0.027 0.000 0.887 205 N CB 0.059 38.535 38.487 -0.018 0.000 0.974 205 N HN 0.462 nan 8.380 nan 0.000 0.437 206 N N -0.575 118.063 118.700 -0.102 0.000 2.296 206 N HA 0.515 5.255 4.740 -0.000 0.000 0.294 206 N C -1.772 173.643 175.510 -0.160 0.000 1.033 206 N CA -0.520 52.469 53.050 -0.102 0.000 0.839 206 N CB 2.864 41.303 38.487 -0.080 0.000 1.395 206 N HN -0.270 nan 8.380 nan 0.000 0.479 207 V N 1.487 121.318 119.914 -0.138 0.000 2.851 207 V HA 0.440 4.560 4.120 -0.000 0.000 0.307 207 V C -1.020 175.057 176.094 -0.027 0.000 1.129 207 V CA -0.829 61.395 62.300 -0.127 0.000 0.932 207 V CB 2.186 33.854 31.823 -0.258 0.000 1.024 207 V HN 0.687 nan 8.190 nan 0.000 0.426 208 N N 3.091 121.800 118.700 0.014 0.000 2.444 208 N HA 0.624 5.364 4.740 -0.000 0.000 0.262 208 N C -1.328 174.272 175.510 0.150 0.000 0.974 208 N CA -0.289 52.806 53.050 0.076 0.000 0.933 208 N CB 1.394 39.916 38.487 0.058 0.000 1.137 208 N HN 0.621 nan 8.380 nan 0.000 0.498 209 L N 3.831 125.186 121.223 0.220 0.000 2.346 209 L HA 0.523 4.863 4.340 -0.000 0.000 0.276 209 L C -0.979 176.125 176.870 0.390 0.000 1.006 209 L CA -0.464 54.547 54.840 0.284 0.000 0.817 209 L CB 1.169 43.395 42.059 0.280 0.000 1.272 209 L HN 0.679 nan 8.230 nan 0.000 0.421 210 H N 3.299 122.442 119.070 0.122 0.000 2.679 210 H HA 0.534 5.090 4.556 -0.000 0.000 0.367 210 H C -1.233 174.177 175.328 0.136 0.000 1.162 210 H CA -0.931 55.177 56.048 0.099 0.000 1.181 210 H CB 2.592 32.402 29.762 0.081 0.000 1.693 210 H HN 0.527 nan 8.280 nan 0.000 0.538 211 E N 1.274 121.608 120.200 0.223 0.000 2.356 211 E HA 0.158 4.508 4.350 -0.000 0.000 0.275 211 E C -1.802 174.955 176.600 0.262 0.000 0.904 211 E CA -0.730 55.808 56.400 0.230 0.000 0.757 211 E CB 2.729 32.547 29.700 0.196 0.000 1.232 211 E HN 0.582 nan 8.360 nan 0.000 0.442 212 H N 1.121 120.281 119.070 0.149 0.000 2.840 212 H HA 0.692 5.248 4.556 -0.000 0.000 0.340 212 H C -1.916 173.461 175.328 0.082 0.000 1.004 212 H CA -0.232 55.883 56.048 0.111 0.000 1.288 212 H CB 1.393 31.215 29.762 0.101 0.000 1.607 212 H HN 0.535 nan 8.280 nan 0.000 0.522 213 A N 4.149 126.831 122.820 -0.229 0.000 2.449 213 A HA 0.633 4.953 4.320 -0.000 0.000 0.302 213 A C -1.258 176.086 177.584 -0.400 0.000 1.048 213 A CA -0.720 51.077 52.037 -0.399 0.000 0.708 213 A CB 1.582 20.385 19.000 -0.328 0.000 1.274 213 A HN 0.723 nan 8.150 nan 0.000 0.410 214 E N 1.222 121.179 120.200 -0.405 0.000 2.291 214 E HA 0.589 4.939 4.350 -0.000 0.000 0.276 214 E C -0.634 175.826 176.600 -0.233 0.000 0.896 214 E CA -0.631 55.609 56.400 -0.265 0.000 0.774 214 E CB 1.774 31.355 29.700 -0.199 0.000 1.227 214 E HN 1.100 nan 8.360 nan 0.000 0.413 215 A N 4.357 126.966 122.820 -0.353 0.000 2.354 215 A HA 0.560 4.880 4.320 -0.000 0.000 0.269 215 A C -0.545 176.993 177.584 -0.076 0.000 1.109 215 A CA -0.142 51.659 52.037 -0.393 0.000 0.800 215 A CB 0.333 18.682 19.000 -1.085 0.000 1.045 215 A HN 0.762 nan 8.150 nan 0.000 0.489 216 H N -0.814 118.245 119.070 -0.018 0.000 2.960 216 H HA 0.729 5.285 4.556 -0.000 0.000 0.323 216 H C -0.158 175.326 175.328 0.259 0.000 1.326 216 H CA -0.154 55.936 56.048 0.069 0.000 1.124 216 H CB 1.124 30.893 29.762 0.012 0.000 1.853 216 H HN 0.740 nan 8.280 nan 0.000 0.536 217 S N 0.452 116.345 115.700 0.322 0.000 4.002 217 S HA 0.363 4.833 4.470 -0.000 0.000 0.167 217 S C 1.163 175.977 174.600 0.357 0.000 0.914 217 S CA 0.122 58.553 58.200 0.385 0.000 1.110 217 S CB -0.347 63.006 63.200 0.255 0.000 1.714 217 S HN 0.932 nan 8.310 nan 0.000 0.858 218 G N 2.421 111.360 108.800 0.232 0.000 2.945 218 G HA2 0.380 4.340 3.960 -0.000 0.000 0.248 218 G HA3 0.380 4.340 3.960 -0.000 0.000 0.248 218 G C 0.176 175.140 174.900 0.107 0.000 1.250 218 G CA 0.295 45.489 45.100 0.157 0.000 0.886 218 G HN 1.146 nan 8.290 nan 0.000 0.609 219 L N 0.000 121.260 121.223 0.062 0.000 2.949 219 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 219 L CA 0.000 54.851 54.840 0.018 0.000 0.813 219 L CB 0.000 42.062 42.059 0.005 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502