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 2amt_1_E DATA FIRST_RESID 1 DATA SEQUENCE MRIGHGFDVH AFGGEGPIII GGVRIPYEKG LLAHSDGDVA LHALTDALLG DATA SEQUENCE AAALGDIGKL FPDTDPAFKG ADSRELLREA WRRIQAKGYT LGNVDVTIIA DATA SEQUENCE QAPKMLPHIP QMRVFIAEDL GCHMDDVNVK ATTTEKLGFT GRGEGIACEA DATA SEQUENCE VALLIK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.336 176.300 0.060 0.000 1.140 1 M CA 0.000 55.342 55.300 0.070 0.000 0.988 1 M CB 0.000 32.630 32.600 0.050 0.000 1.302 2 R N 1.444 121.971 120.500 0.046 0.000 2.621 2 R HA 0.721 5.063 4.340 0.002 0.000 0.284 2 R C -1.391 174.904 176.300 -0.008 0.000 0.998 2 R CA -0.747 55.361 56.100 0.012 0.000 0.895 2 R CB 3.068 33.357 30.300 -0.018 0.000 1.195 2 R HN 0.645 nan 8.270 nan 0.000 0.450 3 I N 1.117 121.687 120.570 0.001 0.000 2.577 3 I HA 0.667 4.838 4.170 0.002 0.000 0.305 3 I C -0.257 175.866 176.117 0.009 0.000 0.986 3 I CA -0.215 61.091 61.300 0.010 0.000 1.189 3 I CB 1.914 39.928 38.000 0.024 0.000 1.355 3 I HN 0.788 nan 8.210 nan 0.000 0.476 4 G N 4.347 113.163 108.800 0.027 0.000 2.690 4 G HA2 0.364 4.325 3.960 0.002 0.000 0.293 4 G HA3 0.364 4.325 3.960 0.002 0.000 0.293 4 G C -2.029 172.930 174.900 0.099 0.000 1.399 4 G CA -0.323 44.805 45.100 0.046 0.000 0.890 4 G HN 0.703 nan 8.290 nan 0.000 0.485 5 H N -0.298 118.782 119.070 0.017 0.000 2.637 5 H HA 0.731 5.288 4.556 0.002 0.000 0.363 5 H C -0.724 174.638 175.328 0.056 0.000 1.131 5 H CA -0.300 55.770 56.048 0.036 0.000 1.183 5 H CB 2.137 31.918 29.762 0.031 0.000 1.637 5 H HN 0.867 nan 8.280 nan 0.000 0.531 6 G N 3.045 111.533 108.800 -0.520 0.000 2.591 6 G HA2 0.467 4.429 3.960 0.002 0.000 0.306 6 G HA3 0.467 4.429 3.960 0.002 0.000 0.306 6 G C -2.247 172.504 174.900 -0.248 0.000 1.334 6 G CA -0.543 44.418 45.100 -0.233 0.000 0.981 6 G HN 0.397 nan 8.290 nan 0.000 0.491 7 F N 1.270 121.149 119.950 -0.120 0.000 2.591 7 F HA 0.709 5.237 4.527 0.002 0.000 0.309 7 F C -1.539 174.263 175.800 0.004 0.000 1.098 7 F CA -0.819 57.166 58.000 -0.025 0.000 0.937 7 F CB 2.806 41.875 39.000 0.116 0.000 1.250 7 F HN 0.508 nan 8.300 nan 0.000 0.447 8 D N 3.000 122.912 120.400 -0.813 0.000 2.655 8 D HA 0.705 5.347 4.640 0.002 0.000 0.229 8 D C -1.883 173.961 176.300 -0.760 0.000 1.229 8 D CA -0.176 53.474 54.000 -0.583 0.000 0.807 8 D CB 2.746 43.414 40.800 -0.219 0.000 1.514 8 D HN 0.382 nan 8.370 nan 0.000 0.444 9 V N 2.722 122.305 119.914 -0.551 0.000 2.841 9 V HA 0.517 4.639 4.120 0.002 0.000 0.310 9 V C -1.030 174.741 176.094 -0.538 0.000 1.090 9 V CA -0.689 61.375 62.300 -0.394 0.000 0.930 9 V CB 2.278 33.962 31.823 -0.231 0.000 1.014 9 V HN 0.614 nan 8.190 nan 0.000 0.425 10 H N 1.870 120.837 119.070 -0.171 0.000 2.771 10 H HA 0.693 5.250 4.556 0.002 0.000 0.361 10 H C -0.134 175.054 175.328 -0.233 0.000 1.108 10 H CA -0.285 55.657 56.048 -0.176 0.000 1.201 10 H CB 2.307 31.957 29.762 -0.187 0.000 1.681 10 H HN 0.833 nan 8.280 nan 0.000 0.534 11 A N 3.189 125.987 122.820 -0.037 0.000 2.327 11 A HA 0.415 4.736 4.320 0.002 0.000 0.283 11 A C -0.482 177.075 177.584 -0.044 0.000 1.127 11 A CA -0.391 51.609 52.037 -0.061 0.000 0.810 11 A CB -0.076 18.927 19.000 0.004 0.000 1.066 11 A HN 0.421 nan 8.150 nan 0.000 0.492 12 F N 1.173 121.187 119.950 0.105 0.000 2.518 12 F HA 0.460 4.988 4.527 0.002 0.000 0.359 12 F C 1.247 177.091 175.800 0.073 0.000 1.118 12 F CA 1.234 59.296 58.000 0.104 0.000 1.287 12 F CB 0.923 40.009 39.000 0.144 0.000 1.132 12 F HN 0.754 nan 8.300 nan 0.000 0.587 13 G N 0.542 109.511 108.800 0.282 0.000 2.596 13 G HA2 0.556 4.518 3.960 0.002 0.000 0.296 13 G HA3 0.556 4.518 3.960 0.002 0.000 0.296 13 G C -0.524 174.440 174.900 0.107 0.000 1.513 13 G CA 0.080 45.270 45.100 0.149 0.000 0.851 13 G HN 1.163 nan 8.290 nan 0.000 0.548 14 G N 0.383 109.220 108.800 0.062 0.000 2.598 14 G HA2 -0.067 3.894 3.960 0.002 0.000 0.244 14 G HA3 -0.067 3.894 3.960 0.002 0.000 0.244 14 G C 0.148 175.064 174.900 0.026 0.000 1.302 14 G CA 0.691 45.812 45.100 0.035 0.000 0.903 14 G HN 0.914 nan 8.290 nan 0.000 0.575 15 E N -0.800 119.408 120.200 0.014 0.000 3.055 15 E HA 0.559 4.910 4.350 0.002 0.000 0.224 15 E C 0.916 177.527 176.600 0.018 0.000 0.662 15 E CA -0.162 56.239 56.400 0.000 0.000 1.557 15 E CB 0.733 30.425 29.700 -0.014 0.000 1.888 15 E HN 2.202 nan 8.360 nan 0.000 0.399 16 G N 1.290 110.095 108.800 0.008 0.000 2.877 16 G HA2 -0.180 3.781 3.960 0.002 0.000 0.279 16 G HA3 -0.180 3.781 3.960 0.002 0.000 0.279 16 G C -2.630 172.293 174.900 0.038 0.000 1.431 16 G CA -0.449 44.661 45.100 0.017 0.000 0.883 16 G HN 0.333 nan 8.290 nan 0.000 0.547 17 P HA 0.565 nan 4.420 nan 0.000 0.278 17 P C 0.280 177.617 177.300 0.060 0.000 1.258 17 P CA -0.533 62.599 63.100 0.054 0.000 0.811 17 P CB 0.782 32.498 31.700 0.026 0.000 1.063 18 I N -1.562 119.051 120.570 0.072 0.000 2.566 18 I HA 0.562 4.733 4.170 0.002 0.000 0.303 18 I C -0.052 176.048 176.117 -0.027 0.000 0.983 18 I CA -1.074 60.251 61.300 0.041 0.000 1.235 18 I CB 1.305 39.358 38.000 0.089 0.000 1.386 18 I HN 0.173 nan 8.210 nan 0.000 0.494 19 I N 6.319 126.856 120.570 -0.055 0.000 2.354 19 I HA 0.471 4.642 4.170 0.002 0.000 0.286 19 I C -1.162 174.902 176.117 -0.088 0.000 1.007 19 I CA -0.509 60.751 61.300 -0.066 0.000 1.167 19 I CB 0.686 38.647 38.000 -0.064 0.000 1.320 19 I HN 0.476 nan 8.210 nan 0.000 0.458 20 I N 7.193 127.723 120.570 -0.067 0.000 2.466 20 I HA 0.365 4.536 4.170 0.002 0.000 0.289 20 I C 1.001 177.112 176.117 -0.009 0.000 1.026 20 I CA -0.521 60.741 61.300 -0.063 0.000 1.078 20 I CB 1.013 38.970 38.000 -0.072 0.000 1.249 20 I HN 0.843 nan 8.210 nan 0.000 0.429 21 G N 4.530 113.327 108.800 -0.005 0.000 2.283 21 G HA2 -0.131 3.830 3.960 0.002 0.000 0.280 21 G HA3 -0.131 3.830 3.960 0.002 0.000 0.280 21 G C 1.043 176.027 174.900 0.140 0.000 1.029 21 G CA 0.819 45.949 45.100 0.050 0.000 0.840 21 G HN 1.706 nan 8.290 nan 0.000 0.505 22 G N -3.293 105.554 108.800 0.079 0.000 2.179 22 G HA2 -0.033 3.929 3.960 0.002 0.000 0.260 22 G HA3 -0.033 3.929 3.960 0.002 0.000 0.260 22 G C 0.349 175.352 174.900 0.172 0.000 0.977 22 G CA 0.570 45.704 45.100 0.056 0.000 0.641 22 G HN 1.700 nan 8.290 nan 0.000 0.533 23 V N 1.223 121.259 119.914 0.204 0.000 2.398 23 V HA 0.488 4.609 4.120 0.002 0.000 0.286 23 V C 0.862 176.986 176.094 0.050 0.000 1.026 23 V CA -0.903 61.520 62.300 0.205 0.000 0.868 23 V CB 1.471 33.399 31.823 0.174 0.000 0.982 23 V HN 0.350 nan 8.190 nan 0.000 0.443 24 R N 4.901 125.432 120.500 0.051 0.000 2.351 24 R HA 0.467 4.808 4.340 0.002 0.000 0.318 24 R C -0.753 175.509 176.300 -0.063 0.000 1.055 24 R CA 0.103 56.200 56.100 -0.004 0.000 0.968 24 R CB 0.287 30.599 30.300 0.019 0.000 0.974 24 R HN 0.606 nan 8.270 nan 0.000 0.439 25 I N 5.519 126.005 120.570 -0.141 0.000 2.362 25 I HA 0.282 4.453 4.170 0.002 0.000 0.289 25 I C -2.123 173.946 176.117 -0.079 0.000 0.994 25 I CA -2.858 58.268 61.300 -0.290 0.000 1.158 25 I CB 2.019 39.715 38.000 -0.507 0.000 1.315 25 I HN 0.264 nan 8.210 nan 0.000 0.451 26 P HA 0.064 nan 4.420 nan 0.000 0.267 26 P C -1.388 176.007 177.300 0.160 0.000 1.209 26 P CA 0.425 63.567 63.100 0.070 0.000 0.763 26 P CB 0.136 31.883 31.700 0.078 0.000 0.816 27 Y N 1.368 121.649 120.300 -0.031 0.000 2.592 27 Y HA 0.120 4.671 4.550 0.002 0.000 0.334 27 Y C 1.259 177.122 175.900 -0.063 0.000 1.136 27 Y CA -1.018 57.052 58.100 -0.051 0.000 1.042 27 Y CB 1.515 39.945 38.460 -0.051 0.000 1.325 27 Y HN 0.474 nan 8.280 nan 0.000 0.457 28 E N 1.374 121.162 120.200 -0.688 0.000 2.153 28 E HA -0.048 4.303 4.350 0.002 0.000 0.194 28 E C -0.462 175.908 176.600 -0.384 0.000 0.988 28 E CA 1.254 57.347 56.400 -0.512 0.000 0.811 28 E CB 0.256 29.612 29.700 -0.574 0.000 0.746 28 E HN 0.364 nan 8.360 nan 0.000 0.466 29 K N 0.297 120.420 120.400 -0.462 0.000 2.221 29 K HA 0.515 4.836 4.320 0.002 0.000 0.243 29 K C -0.067 176.658 176.600 0.208 0.000 0.968 29 K CA -0.488 55.739 56.287 -0.100 0.000 0.846 29 K CB 2.029 34.419 32.500 -0.184 0.000 1.141 29 K HN 0.126 nan 8.250 nan 0.000 0.434 30 G N 0.795 109.729 108.800 0.223 0.000 2.671 30 G HA2 0.604 4.565 3.960 0.002 0.000 0.275 30 G HA3 0.604 4.565 3.960 0.002 0.000 0.275 30 G C -1.065 174.014 174.900 0.298 0.000 1.368 30 G CA -0.795 44.445 45.100 0.232 0.000 1.044 30 G HN 0.357 nan 8.290 nan 0.000 0.543 31 L N 0.419 121.718 121.223 0.127 0.000 2.343 31 L HA 0.383 4.725 4.340 0.002 0.000 0.278 31 L C -0.324 176.537 176.870 -0.016 0.000 0.996 31 L CA -0.491 54.365 54.840 0.026 0.000 0.831 31 L CB 1.844 43.844 42.059 -0.099 0.000 1.232 31 L HN 0.234 nan 8.230 nan 0.000 0.413 32 L N 4.029 125.266 121.223 0.022 0.000 2.410 32 L HA 0.616 4.957 4.340 0.002 0.000 0.273 32 L C 0.323 177.210 176.870 0.028 0.000 1.152 32 L CA 0.198 55.052 54.840 0.024 0.000 0.855 32 L CB 0.832 42.922 42.059 0.052 0.000 1.129 32 L HN 0.809 nan 8.230 nan 0.000 0.463 33 A N 1.689 124.512 122.820 0.005 0.000 2.581 33 A HA 0.251 4.573 4.320 0.002 0.000 0.294 33 A C 0.044 177.652 177.584 0.040 0.000 1.035 33 A CA -0.662 51.411 52.037 0.059 0.000 0.684 33 A CB 0.539 19.495 19.000 -0.074 0.000 1.282 33 A HN 0.753 nan 8.150 nan 0.000 0.417 34 H N 0.534 119.635 119.070 0.052 0.000 2.521 34 H HA -0.029 4.528 4.556 0.002 0.000 0.286 34 H C 1.533 176.884 175.328 0.038 0.000 1.034 34 H CA 1.656 57.730 56.048 0.044 0.000 1.278 34 H CB 0.336 30.131 29.762 0.055 0.000 1.386 34 H HN 0.774 nan 8.280 nan 0.000 0.567 35 S N 0.586 116.373 115.700 0.144 0.000 2.677 35 S HA 0.025 4.497 4.470 0.002 0.000 0.290 35 S C 0.995 175.586 174.600 -0.016 0.000 1.124 35 S CA -0.325 57.930 58.200 0.092 0.000 1.017 35 S CB 1.173 64.505 63.200 0.220 0.000 1.215 35 S HN 0.235 nan 8.310 nan 0.000 0.524 36 D N -1.387 118.984 120.400 -0.047 0.000 2.349 36 D HA 0.202 4.843 4.640 0.002 0.000 0.224 36 D C 1.321 177.478 176.300 -0.239 0.000 1.029 36 D CA 0.601 54.534 54.000 -0.112 0.000 0.879 36 D CB -0.855 39.895 40.800 -0.083 0.000 0.906 36 D HN 1.205 nan 8.370 nan 0.000 0.528 37 G N 0.604 109.148 108.800 -0.428 0.000 2.148 37 G HA2 -0.289 3.672 3.960 0.002 0.000 0.254 37 G HA3 -0.289 3.672 3.960 0.002 0.000 0.254 37 G C -0.137 174.315 174.900 -0.746 0.000 0.981 37 G CA 0.083 44.657 45.100 -0.875 0.000 0.670 37 G HN 0.486 nan 8.290 nan 0.000 0.528 38 D N 0.593 120.614 120.400 -0.633 0.000 2.385 38 D HA 0.251 4.893 4.640 0.002 0.000 0.260 38 D C 1.557 177.541 176.300 -0.527 0.000 1.326 38 D CA 0.567 54.295 54.000 -0.453 0.000 1.023 38 D CB 0.916 41.549 40.800 -0.277 0.000 1.083 38 D HN 0.124 nan 8.370 nan 0.000 0.517 39 V N 4.561 124.321 119.914 -0.258 0.000 2.427 39 V HA -0.214 3.907 4.120 0.002 0.000 0.248 39 V C 2.107 178.142 176.094 -0.099 0.000 1.051 39 V CA 2.262 64.500 62.300 -0.104 0.000 1.048 39 V CB -0.091 31.695 31.823 -0.061 0.000 0.666 39 V HN 0.631 nan 8.190 nan 0.000 0.456 40 A N -0.364 122.399 122.820 -0.096 0.000 1.873 40 A HA -0.092 4.229 4.320 0.002 0.000 0.215 40 A C 2.126 179.697 177.584 -0.021 0.000 1.186 40 A CA 1.907 53.911 52.037 -0.056 0.000 0.616 40 A CB -0.522 18.452 19.000 -0.044 0.000 0.823 40 A HN 0.541 nan 8.150 nan 0.000 0.442 41 L N -1.499 119.716 121.223 -0.013 0.000 2.156 41 L HA -0.148 4.193 4.340 0.002 0.000 0.208 41 L C 2.520 179.483 176.870 0.155 0.000 1.095 41 L CA 1.216 56.087 54.840 0.051 0.000 0.770 41 L CB -0.786 41.302 42.059 0.050 0.000 0.914 41 L HN 0.552 nan 8.230 nan 0.000 0.439 42 H N -0.429 118.641 119.070 0.000 0.000 2.326 42 H HA -0.112 4.445 4.556 0.002 0.000 0.301 42 H C 2.357 177.679 175.328 -0.009 0.000 1.081 42 H CA 0.821 56.880 56.048 0.018 0.000 1.334 42 H CB 0.189 29.987 29.762 0.060 0.000 1.385 42 H HN 0.378 nan 8.280 nan 0.000 0.504 43 A N 1.194 124.066 122.820 0.087 0.000 1.902 43 A HA -0.152 4.169 4.320 0.002 0.000 0.217 43 A C 2.326 179.900 177.584 -0.017 0.000 1.181 43 A CA 1.199 53.230 52.037 -0.009 0.000 0.623 43 A CB -0.612 18.343 19.000 -0.075 0.000 0.818 43 A HN 0.296 nan 8.150 nan 0.000 0.443 44 L N -0.165 121.058 121.223 -0.001 0.000 2.046 44 L HA -0.114 4.227 4.340 0.002 0.000 0.208 44 L C 2.454 179.331 176.870 0.012 0.000 1.077 44 L CA 2.824 57.658 54.840 -0.009 0.000 0.747 44 L CB -1.047 41.004 42.059 -0.012 0.000 0.896 44 L HN 0.372 nan 8.230 nan 0.000 0.432 45 T N -0.581 114.000 114.554 0.045 0.000 2.708 45 T HA -0.169 4.182 4.350 0.002 0.000 0.266 45 T C 1.514 176.243 174.700 0.048 0.000 1.037 45 T CA 1.575 63.714 62.100 0.065 0.000 1.146 45 T CB -0.394 68.526 68.868 0.087 0.000 0.865 45 T HN 0.366 nan 8.240 nan 0.000 0.435 46 D N 1.135 121.554 120.400 0.032 0.000 2.144 46 D HA 0.016 4.658 4.640 0.002 0.000 0.199 46 D C 2.327 178.636 176.300 0.014 0.000 0.984 46 D CA 1.122 55.133 54.000 0.020 0.000 0.834 46 D CB -0.456 40.359 40.800 0.025 0.000 0.955 46 D HN 0.396 nan 8.370 nan 0.000 0.465 47 A N 0.451 123.268 122.820 -0.004 0.000 1.877 47 A HA -0.128 4.194 4.320 0.002 0.000 0.216 47 A C 2.372 179.961 177.584 0.008 0.000 1.186 47 A CA 0.989 53.020 52.037 -0.010 0.000 0.620 47 A CB -0.758 18.217 19.000 -0.042 0.000 0.822 47 A HN 0.210 nan 8.150 nan 0.000 0.443 48 L N -0.763 120.475 121.223 0.024 0.000 2.027 48 L HA -0.136 4.206 4.340 0.002 0.000 0.206 48 L C 2.560 179.450 176.870 0.034 0.000 1.074 48 L CA 1.019 55.893 54.840 0.057 0.000 0.745 48 L CB -0.520 41.614 42.059 0.126 0.000 0.898 48 L HN 0.343 nan 8.230 nan 0.000 0.433 49 L N -0.501 120.742 121.223 0.034 0.000 2.083 49 L HA -0.122 4.220 4.340 0.002 0.000 0.209 49 L C 2.628 179.485 176.870 -0.022 0.000 1.083 49 L CA 1.233 56.074 54.840 0.002 0.000 0.752 49 L CB -1.042 41.012 42.059 -0.008 0.000 0.899 49 L HN 0.342 nan 8.230 nan 0.000 0.433 50 G N -0.503 108.292 108.800 -0.008 0.000 2.408 50 G HA2 -0.214 3.747 3.960 0.002 0.000 0.217 50 G HA3 -0.214 3.747 3.960 0.002 0.000 0.217 50 G C 1.742 176.625 174.900 -0.028 0.000 1.150 50 G CA 0.727 45.825 45.100 -0.003 0.000 0.776 50 G HN 0.460 nan 8.290 nan 0.000 0.542 51 A N 0.758 123.547 122.820 -0.053 0.000 1.968 51 A HA 0.441 4.762 4.320 0.002 0.000 0.217 51 A C 2.497 179.936 177.584 -0.242 0.000 1.169 51 A CA 1.823 53.795 52.037 -0.108 0.000 0.638 51 A CB -0.327 18.613 19.000 -0.099 0.000 0.812 51 A HN 0.732 nan 8.150 nan 0.000 0.446 52 A N -1.638 121.022 122.820 -0.266 0.000 2.275 52 A HA 0.531 4.852 4.320 0.002 0.000 0.212 52 A C 1.330 178.876 177.584 -0.063 0.000 1.201 52 A CA 0.989 52.814 52.037 -0.352 0.000 0.843 52 A CB -0.887 17.955 19.000 -0.263 0.000 0.873 52 A HN 1.935 nan 8.150 nan 0.000 0.492 53 A N -1.145 121.647 122.820 -0.047 0.000 2.745 53 A HA -0.162 4.159 4.320 0.002 0.000 0.296 53 A C 0.632 178.215 177.584 -0.003 0.000 1.500 53 A CA 1.213 53.246 52.037 -0.007 0.000 0.766 53 A CB -2.261 16.750 19.000 0.018 0.000 1.030 53 A HN 0.659 nan 8.150 nan 0.000 0.489 54 L N -1.268 119.944 121.223 -0.019 0.000 2.818 54 L HA 0.470 4.811 4.340 0.002 0.000 0.243 54 L C 1.726 178.562 176.870 -0.057 0.000 1.185 54 L CA 0.552 55.373 54.840 -0.032 0.000 0.988 54 L CB -0.148 41.891 42.059 -0.034 0.000 1.292 54 L HN 1.403 nan 8.230 nan 0.000 0.519 55 G N 1.179 109.954 108.800 -0.042 0.000 2.728 55 G HA2 -0.251 3.710 3.960 0.002 0.000 0.269 55 G HA3 -0.251 3.710 3.960 0.002 0.000 0.269 55 G C -0.496 174.377 174.900 -0.045 0.000 1.334 55 G CA 0.125 45.197 45.100 -0.046 0.000 0.974 55 G HN 0.400 nan 8.290 nan 0.000 0.550 56 D N -1.229 119.127 120.400 -0.073 0.000 2.759 56 D HA 0.436 5.077 4.640 0.002 0.000 0.321 56 D C 1.310 177.540 176.300 -0.117 0.000 1.267 56 D CA -0.154 53.808 54.000 -0.063 0.000 0.933 56 D CB 1.302 42.084 40.800 -0.031 0.000 1.431 56 D HN 0.711 nan 8.370 nan 0.000 0.504 57 I N 0.375 120.900 120.570 -0.074 0.000 2.315 57 I HA -0.059 4.112 4.170 0.002 0.000 0.248 57 I C 2.164 178.236 176.117 -0.076 0.000 1.117 57 I CA 1.926 63.194 61.300 -0.053 0.000 1.404 57 I CB -0.270 37.719 38.000 -0.018 0.000 1.071 57 I HN 0.606 nan 8.210 nan 0.000 0.419 58 G N 0.192 108.951 108.800 -0.068 0.000 2.484 58 G HA2 -0.198 3.763 3.960 0.002 0.000 0.218 58 G HA3 -0.198 3.763 3.960 0.002 0.000 0.218 58 G C 1.722 176.562 174.900 -0.100 0.000 1.130 58 G CA 0.152 45.219 45.100 -0.054 0.000 0.784 58 G HN 0.197 nan 8.290 nan 0.000 0.543 59 K N -0.159 120.156 120.400 -0.142 0.000 2.103 59 K HA 0.097 4.418 4.320 0.002 0.000 0.204 59 K C 2.298 178.743 176.600 -0.258 0.000 1.052 59 K CA 0.550 56.744 56.287 -0.155 0.000 0.945 59 K CB -0.144 32.279 32.500 -0.128 0.000 0.722 59 K HN 0.272 nan 8.250 nan 0.000 0.443 60 L N -0.219 120.714 121.223 -0.483 0.000 2.127 60 L HA 0.001 4.342 4.340 0.002 0.000 0.203 60 L C 0.296 176.617 176.870 -0.915 0.000 1.080 60 L CA 1.155 55.469 54.840 -0.877 0.000 0.768 60 L CB 0.013 41.162 42.059 -1.517 0.000 0.924 60 L HN -0.015 nan 8.230 nan 0.000 0.444 61 F N -0.619 119.242 119.950 -0.149 0.000 2.691 61 F HA 0.458 4.986 4.527 0.002 0.000 0.371 61 F C -2.319 173.449 175.800 -0.053 0.000 1.159 61 F CA -2.842 55.083 58.000 -0.125 0.000 1.174 61 F CB -0.361 38.471 39.000 -0.280 0.000 1.419 61 F HN -0.172 nan 8.300 nan 0.000 0.514 62 P HA 0.147 nan 4.420 nan 0.000 0.274 62 P C 0.578 177.910 177.300 0.053 0.000 1.246 62 P CA -0.242 62.882 63.100 0.041 0.000 0.795 62 P CB 1.241 32.952 31.700 0.018 0.000 1.006 63 D N -0.230 120.167 120.400 -0.004 0.000 2.178 63 D HA -0.099 4.542 4.640 0.002 0.000 0.201 63 D C 1.196 177.489 176.300 -0.010 0.000 0.980 63 D CA 1.622 55.594 54.000 -0.048 0.000 0.842 63 D CB -0.464 40.248 40.800 -0.146 0.000 0.948 63 D HN 0.471 nan 8.370 nan 0.000 0.472 64 T N -1.481 113.075 114.554 0.003 0.000 3.439 64 T HA 0.038 4.389 4.350 0.002 0.000 0.251 64 T C 0.006 174.730 174.700 0.041 0.000 1.108 64 T CA -0.280 61.829 62.100 0.015 0.000 0.982 64 T CB 0.008 68.881 68.868 0.008 0.000 1.024 64 T HN -0.202 nan 8.240 nan 0.000 0.573 65 D N 1.370 121.810 120.400 0.067 0.000 2.575 65 D HA 0.323 4.964 4.640 0.002 0.000 0.250 65 D C -2.055 174.309 176.300 0.106 0.000 1.279 65 D CA -2.308 51.751 54.000 0.098 0.000 0.925 65 D CB 2.240 43.132 40.800 0.153 0.000 1.261 65 D HN -0.101 nan 8.370 nan 0.000 0.567 66 P HA 0.101 nan 4.420 nan 0.000 0.245 66 P C 0.956 178.270 177.300 0.023 0.000 1.212 66 P CA 0.105 63.236 63.100 0.051 0.000 0.774 66 P CB 0.411 32.128 31.700 0.029 0.000 0.999 67 A N 0.065 122.898 122.820 0.022 0.000 1.877 67 A HA -0.111 4.210 4.320 0.002 0.000 0.216 67 A C 1.377 178.801 177.584 -0.267 0.000 1.186 67 A CA 1.228 53.196 52.037 -0.114 0.000 0.620 67 A CB -1.443 17.504 19.000 -0.088 0.000 0.822 67 A HN 0.172 nan 8.150 nan 0.000 0.443 68 F N 0.295 120.265 119.950 0.033 0.000 2.750 68 F HA 0.268 4.796 4.527 0.002 0.000 0.297 68 F C 0.579 176.368 175.800 -0.018 0.000 1.138 68 F CA -0.238 57.750 58.000 -0.020 0.000 1.346 68 F CB 0.309 39.269 39.000 -0.066 0.000 0.965 68 F HN -0.054 nan 8.300 nan 0.000 0.514 69 K N 0.257 120.720 120.400 0.105 0.000 2.368 69 K HA 0.352 4.674 4.320 0.002 0.000 0.282 69 K C 1.145 177.773 176.600 0.046 0.000 1.035 69 K CA 0.763 57.100 56.287 0.083 0.000 0.973 69 K CB 0.727 33.267 32.500 0.066 0.000 0.957 69 K HN 0.460 nan 8.250 nan 0.000 0.474 70 G N 1.746 110.575 108.800 0.048 0.000 2.199 70 G HA2 -0.303 3.659 3.960 0.002 0.000 0.254 70 G HA3 -0.303 3.659 3.960 0.002 0.000 0.254 70 G C 0.195 175.104 174.900 0.015 0.000 0.982 70 G CA 0.084 45.197 45.100 0.021 0.000 0.632 70 G HN 0.812 nan 8.290 nan 0.000 0.529 71 A N 1.008 123.849 122.820 0.034 0.000 2.488 71 A HA 0.524 4.845 4.320 0.002 0.000 0.249 71 A C 0.678 178.261 177.584 -0.002 0.000 1.083 71 A CA 0.766 52.818 52.037 0.025 0.000 0.768 71 A CB 0.061 19.107 19.000 0.077 0.000 1.017 71 A HN 1.010 nan 8.150 nan 0.000 0.496 72 D N 1.847 122.235 120.400 -0.019 0.000 2.377 72 D HA 0.229 4.870 4.640 0.002 0.000 0.245 72 D C 0.881 177.166 176.300 -0.025 0.000 1.196 72 D CA 0.138 54.123 54.000 -0.025 0.000 0.962 72 D CB 0.397 41.167 40.800 -0.049 0.000 1.127 72 D HN 0.177 nan 8.370 nan 0.000 0.471 73 S N -0.692 115.012 115.700 0.007 0.000 2.447 73 S HA -0.086 4.385 4.470 0.002 0.000 0.233 73 S C 1.736 176.335 174.600 -0.001 0.000 1.006 73 S CA 0.523 58.757 58.200 0.057 0.000 0.957 73 S CB -0.235 63.038 63.200 0.121 0.000 0.773 73 S HN 0.405 nan 8.310 nan 0.000 0.507 74 R N 1.032 121.507 120.500 -0.042 0.000 2.090 74 R HA 0.009 4.350 4.340 0.002 0.000 0.228 74 R C 2.141 178.417 176.300 -0.040 0.000 1.110 74 R CA 1.061 57.129 56.100 -0.053 0.000 0.973 74 R CB -0.162 30.070 30.300 -0.113 0.000 0.869 74 R HN 0.484 nan 8.270 nan 0.000 0.440 75 E N 0.684 120.855 120.200 -0.049 0.000 2.106 75 E HA -0.133 4.218 4.350 0.002 0.000 0.192 75 E C 1.962 178.507 176.600 -0.091 0.000 0.984 75 E CA 0.888 57.270 56.400 -0.031 0.000 0.806 75 E CB 0.015 29.710 29.700 -0.008 0.000 0.750 75 E HN 0.262 nan 8.360 nan 0.000 0.458 76 L N 0.358 121.456 121.223 -0.208 0.000 2.072 76 L HA -0.139 4.202 4.340 0.002 0.000 0.205 76 L C 2.459 179.251 176.870 -0.131 0.000 1.079 76 L CA 0.329 54.892 54.840 -0.461 0.000 0.752 76 L CB -0.317 41.423 42.059 -0.532 0.000 0.906 76 L HN 0.178 nan 8.230 nan 0.000 0.436 77 L N 0.073 121.285 121.223 -0.020 0.000 2.017 77 L HA -0.195 4.146 4.340 0.002 0.000 0.208 77 L C 2.759 179.710 176.870 0.134 0.000 1.073 77 L CA 1.750 56.629 54.840 0.066 0.000 0.745 77 L CB -0.438 41.642 42.059 0.034 0.000 0.894 77 L HN 0.078 nan 8.230 nan 0.000 0.432 78 R N -0.751 119.813 120.500 0.107 0.000 2.075 78 R HA -0.187 4.154 4.340 0.002 0.000 0.232 78 R C 2.214 178.645 176.300 0.218 0.000 1.126 78 R CA 1.364 57.574 56.100 0.182 0.000 0.963 78 R CB -0.321 30.052 30.300 0.122 0.000 0.858 78 R HN 0.414 nan 8.270 nan 0.000 0.435 79 E N 1.087 121.379 120.200 0.154 0.000 2.047 79 E HA -0.123 4.229 4.350 0.002 0.000 0.191 79 E C 1.798 178.540 176.600 0.237 0.000 0.987 79 E CA 1.647 58.160 56.400 0.189 0.000 0.799 79 E CB -0.185 29.601 29.700 0.144 0.000 0.752 79 E HN 0.279 nan 8.360 nan 0.000 0.449 80 A N 1.049 124.045 122.820 0.293 0.000 1.908 80 A HA -0.186 4.136 4.320 0.002 0.000 0.218 80 A C 2.291 180.020 177.584 0.241 0.000 1.181 80 A CA 1.479 53.668 52.037 0.253 0.000 0.627 80 A CB -1.447 17.707 19.000 0.258 0.000 0.818 80 A HN 0.705 nan 8.150 nan 0.000 0.445 81 W N 0.608 121.953 121.300 0.075 0.000 2.388 81 W HA -0.158 4.503 4.660 0.002 0.000 0.294 81 W C 2.362 178.925 176.519 0.074 0.000 1.212 81 W CA 1.534 58.918 57.345 0.065 0.000 1.271 81 W CB -0.190 29.304 29.460 0.058 0.000 1.126 81 W HN 0.391 nan 8.180 nan 0.000 0.535 82 R N 0.753 121.281 120.500 0.047 0.000 2.091 82 R HA -0.184 4.157 4.340 0.002 0.000 0.238 82 R C 2.398 178.644 176.300 -0.091 0.000 1.136 82 R CA 1.723 57.788 56.100 -0.058 0.000 0.959 82 R CB -0.373 29.963 30.300 0.060 0.000 0.856 82 R HN 0.163 nan 8.270 nan 0.000 0.437 83 R N -0.078 120.412 120.500 -0.017 0.000 2.092 83 R HA -0.048 4.293 4.340 0.002 0.000 0.231 83 R C 2.372 178.643 176.300 -0.048 0.000 1.119 83 R CA 1.353 57.441 56.100 -0.019 0.000 0.970 83 R CB -0.279 30.026 30.300 0.009 0.000 0.864 83 R HN 0.285 nan 8.270 nan 0.000 0.440 84 I N 1.070 121.598 120.570 -0.070 0.000 2.179 84 I HA -0.296 3.875 4.170 0.002 0.000 0.242 84 I C 2.422 178.458 176.117 -0.134 0.000 1.088 84 I CA 1.472 62.741 61.300 -0.051 0.000 1.357 84 I CB -0.218 37.758 38.000 -0.041 0.000 1.051 84 I HN 0.212 nan 8.210 nan 0.000 0.409 85 Q N 0.339 119.876 119.800 -0.437 0.000 2.167 85 Q HA -0.159 4.182 4.340 0.002 0.000 0.202 85 Q C 2.397 178.266 176.000 -0.218 0.000 0.970 85 Q CA 1.508 57.055 55.803 -0.426 0.000 0.855 85 Q CB -0.234 28.147 28.738 -0.595 0.000 0.911 85 Q HN 0.582 nan 8.270 nan 0.000 0.438 86 A N 1.061 123.784 122.820 -0.161 0.000 2.067 86 A HA -0.166 4.155 4.320 0.002 0.000 0.219 86 A C 1.861 179.386 177.584 -0.099 0.000 1.158 86 A CA 1.169 53.145 52.037 -0.103 0.000 0.661 86 A CB -0.193 18.768 19.000 -0.066 0.000 0.801 86 A HN 0.119 nan 8.150 nan 0.000 0.452 87 K N -1.190 119.156 120.400 -0.090 0.000 2.444 87 K HA 0.210 4.531 4.320 0.002 0.000 0.193 87 K C 0.681 177.073 176.600 -0.346 0.000 1.024 87 K CA 0.611 56.828 56.287 -0.118 0.000 1.077 87 K CB -0.155 32.378 32.500 0.055 0.000 0.833 87 K HN 0.650 nan 8.250 nan 0.000 0.517 88 G N 0.615 109.228 108.800 -0.312 0.000 2.207 88 G HA2 -0.222 3.739 3.960 0.002 0.000 0.216 88 G HA3 -0.222 3.739 3.960 0.002 0.000 0.216 88 G C -0.938 173.692 174.900 -0.451 0.000 1.053 88 G CA -0.417 44.471 45.100 -0.354 0.000 0.764 88 G HN 0.162 nan 8.290 nan 0.000 0.495 89 Y N 0.344 120.571 120.300 -0.121 0.000 2.468 89 Y HA 0.747 5.298 4.550 0.002 0.000 0.342 89 Y C 0.961 176.798 175.900 -0.106 0.000 1.021 89 Y CA -0.155 57.891 58.100 -0.090 0.000 1.079 89 Y CB 2.195 40.608 38.460 -0.078 0.000 1.226 89 Y HN 0.390 nan 8.280 nan 0.000 0.460 90 T N -0.584 114.100 114.554 0.216 0.000 2.910 90 T HA 0.637 4.988 4.350 0.002 0.000 0.287 90 T C -1.190 173.763 174.700 0.422 0.000 1.050 90 T CA -0.985 61.280 62.100 0.275 0.000 1.011 90 T CB 1.580 70.564 68.868 0.192 0.000 1.195 90 T HN 0.456 nan 8.240 nan 0.000 0.540 91 L N 1.463 122.984 121.223 0.496 0.000 2.290 91 L HA 0.613 4.954 4.340 0.002 0.000 0.284 91 L C 1.130 178.087 176.870 0.146 0.000 1.078 91 L CA 0.252 55.276 54.840 0.307 0.000 0.815 91 L CB 0.620 42.740 42.059 0.101 0.000 1.162 91 L HN 0.973 nan 8.230 nan 0.000 0.435 92 G N 4.136 112.996 108.800 0.101 0.000 2.670 92 G HA2 -0.011 3.950 3.960 0.002 0.000 0.215 92 G HA3 -0.011 3.950 3.960 0.002 0.000 0.215 92 G C 0.066 174.976 174.900 0.016 0.000 1.359 92 G CA 0.518 45.648 45.100 0.049 0.000 0.897 92 G HN 0.725 nan 8.290 nan 0.000 0.552 93 N N -1.356 117.348 118.700 0.007 0.000 2.732 93 N HA 0.442 5.183 4.740 0.002 0.000 0.259 93 N C -1.231 174.267 175.510 -0.020 0.000 1.402 93 N CA -0.261 52.782 53.050 -0.011 0.000 0.829 93 N CB 2.195 40.678 38.487 -0.007 0.000 1.495 93 N HN 0.702 nan 8.380 nan 0.000 0.511 94 V N -2.500 117.395 119.914 -0.031 0.000 2.876 94 V HA 0.704 4.825 4.120 0.002 0.000 0.312 94 V C -1.298 174.782 176.094 -0.023 0.000 1.085 94 V CA -0.694 61.586 62.300 -0.034 0.000 0.945 94 V CB 1.617 33.403 31.823 -0.062 0.000 1.017 94 V HN 0.825 nan 8.190 nan 0.000 0.428 95 D N 1.756 122.146 120.400 -0.016 0.000 2.788 95 D HA 0.676 5.317 4.640 0.002 0.000 0.247 95 D C -1.304 174.988 176.300 -0.012 0.000 1.236 95 D CA -0.153 53.841 54.000 -0.009 0.000 0.898 95 D CB 2.207 43.008 40.800 0.002 0.000 1.401 95 D HN 0.599 nan 8.370 nan 0.000 0.549 96 V N 2.987 122.894 119.914 -0.013 0.000 2.487 96 V HA 0.549 4.670 4.120 0.002 0.000 0.298 96 V C -0.074 176.016 176.094 -0.007 0.000 1.028 96 V CA -0.635 61.656 62.300 -0.016 0.000 0.860 96 V CB 2.043 33.853 31.823 -0.021 0.000 0.991 96 V HN 0.643 nan 8.190 nan 0.000 0.427 97 T N 5.937 120.490 114.554 -0.001 0.000 2.893 97 T HA 0.554 4.906 4.350 0.002 0.000 0.324 97 T C -0.124 174.577 174.700 0.001 0.000 1.082 97 T CA -0.138 61.967 62.100 0.009 0.000 0.983 97 T CB 0.310 69.196 68.868 0.029 0.000 1.005 97 T HN 0.395 nan 8.240 nan 0.000 0.475 98 I N 3.647 124.210 120.570 -0.011 0.000 2.471 98 I HA 0.275 4.447 4.170 0.002 0.000 0.286 98 I C 0.142 176.247 176.117 -0.019 0.000 1.079 98 I CA -0.222 61.063 61.300 -0.025 0.000 1.398 98 I CB 0.503 38.485 38.000 -0.030 0.000 1.403 98 I HN 0.489 nan 8.210 nan 0.000 0.530 99 I N 6.902 127.456 120.570 -0.027 0.000 2.337 99 I HA 0.592 4.763 4.170 0.002 0.000 0.285 99 I C 0.033 176.119 176.117 -0.052 0.000 1.041 99 I CA -0.046 61.236 61.300 -0.029 0.000 1.199 99 I CB 0.817 38.811 38.000 -0.010 0.000 1.370 99 I HN 0.672 nan 8.210 nan 0.000 0.470 100 A N 4.420 127.217 122.820 -0.039 0.000 2.517 100 A HA 0.483 4.804 4.320 0.002 0.000 0.297 100 A C 0.030 177.608 177.584 -0.011 0.000 1.050 100 A CA -0.493 51.529 52.037 -0.024 0.000 0.694 100 A CB 2.006 20.989 19.000 -0.027 0.000 1.277 100 A HN 0.531 nan 8.150 nan 0.000 0.400 101 Q N 0.965 120.774 119.800 0.014 0.000 2.096 101 Q HA 0.418 4.760 4.340 0.002 0.000 0.197 101 Q C 0.488 176.496 176.000 0.013 0.000 0.964 101 Q CA 2.150 57.965 55.803 0.019 0.000 0.838 101 Q CB 0.147 28.911 28.738 0.044 0.000 0.906 101 Q HN 1.525 nan 8.270 nan 0.000 0.444 102 A N -0.276 122.538 122.820 -0.010 0.000 2.604 102 A HA 0.641 4.962 4.320 0.002 0.000 0.295 102 A C -2.767 174.569 177.584 -0.413 0.000 1.067 102 A CA -1.340 50.639 52.037 -0.097 0.000 0.683 102 A CB 1.037 20.067 19.000 0.050 0.000 1.281 102 A HN 0.092 nan 8.150 nan 0.000 0.407 103 P HA 0.290 nan 4.420 nan 0.000 0.279 103 P C -0.656 176.606 177.300 -0.064 0.000 1.282 103 P CA -0.460 62.518 63.100 -0.205 0.000 0.788 103 P CB 0.558 32.165 31.700 -0.155 0.000 1.139 104 K N 0.495 120.910 120.400 0.025 0.000 2.412 104 K HA 0.109 4.430 4.320 0.002 0.000 0.281 104 K C 1.145 177.813 176.600 0.113 0.000 1.027 104 K CA 0.029 56.348 56.287 0.053 0.000 0.989 104 K CB 0.151 32.686 32.500 0.058 0.000 0.935 104 K HN 0.257 nan 8.250 nan 0.000 0.475 105 M N 4.068 123.718 119.600 0.084 0.000 2.534 105 M HA -0.032 4.450 4.480 0.002 0.000 0.263 105 M C 1.495 177.865 176.300 0.116 0.000 1.152 105 M CA 0.392 55.761 55.300 0.116 0.000 1.145 105 M CB -0.798 31.825 32.600 0.039 0.000 1.333 105 M HN 0.675 nan 8.290 nan 0.000 0.477 106 L N 2.384 123.636 121.223 0.047 0.000 2.043 106 L HA -0.099 4.242 4.340 0.002 0.000 0.212 106 L C -0.844 175.993 176.870 -0.056 0.000 1.075 106 L CA 2.409 57.247 54.840 -0.002 0.000 0.752 106 L CB -1.831 40.221 42.059 -0.012 0.000 0.891 106 L HN 0.103 nan 8.230 nan 0.000 0.432 107 P HA -0.079 nan 4.420 nan 0.000 0.230 107 P C 0.756 177.807 177.300 -0.415 0.000 1.158 107 P CA 1.385 64.303 63.100 -0.303 0.000 0.769 107 P CB -0.101 31.338 31.700 -0.435 0.000 0.807 108 H N -2.294 116.759 119.070 -0.029 0.000 2.740 108 H HA 0.271 4.828 4.556 0.002 0.000 0.265 108 H C 1.905 177.203 175.328 -0.050 0.000 0.978 108 H CA -0.011 56.017 56.048 -0.034 0.000 1.198 108 H CB 0.233 29.986 29.762 -0.014 0.000 1.467 108 H HN 0.147 nan 8.280 nan 0.000 0.511 109 I N 2.349 122.944 120.570 0.042 0.000 2.142 109 I HA -0.163 4.008 4.170 0.002 0.000 0.240 109 I C -0.376 175.719 176.117 -0.038 0.000 1.078 109 I CA 1.052 62.355 61.300 0.006 0.000 1.343 109 I CB -1.173 36.826 38.000 -0.000 0.000 1.046 109 I HN 0.137 nan 8.210 nan 0.000 0.405 110 P HA -0.245 nan 4.420 nan 0.000 0.216 110 P C 1.436 178.655 177.300 -0.135 0.000 1.150 110 P CA 1.672 64.722 63.100 -0.084 0.000 0.843 110 P CB -0.076 31.573 31.700 -0.084 0.000 0.787 111 Q N -0.265 119.434 119.800 -0.169 0.000 2.167 111 Q HA -0.074 4.267 4.340 0.002 0.000 0.202 111 Q C 2.299 178.063 176.000 -0.393 0.000 0.970 111 Q CA 1.530 57.132 55.803 -0.336 0.000 0.855 111 Q CB -0.892 27.669 28.738 -0.295 0.000 0.911 111 Q HN 0.164 nan 8.270 nan 0.000 0.438 112 M N -0.561 118.953 119.600 -0.143 0.000 2.117 112 M HA -0.149 4.332 4.480 0.002 0.000 0.262 112 M C 2.164 178.448 176.300 -0.027 0.000 1.065 112 M CA 1.680 56.968 55.300 -0.020 0.000 1.114 112 M CB -0.194 32.419 32.600 0.022 0.000 1.361 112 M HN 0.154 nan 8.290 nan 0.000 0.408 113 R N -0.240 120.222 120.500 -0.063 0.000 2.081 113 R HA -0.105 4.236 4.340 0.002 0.000 0.235 113 R C 2.186 178.452 176.300 -0.057 0.000 1.131 113 R CA 1.347 57.417 56.100 -0.049 0.000 0.960 113 R CB -0.743 29.526 30.300 -0.051 0.000 0.856 113 R HN 0.235 nan 8.270 nan 0.000 0.436 114 V N 0.813 120.652 119.914 -0.125 0.000 2.255 114 V HA -0.264 3.858 4.120 0.002 0.000 0.247 114 V C 2.117 178.209 176.094 -0.003 0.000 1.051 114 V CA 1.825 64.050 62.300 -0.125 0.000 1.018 114 V CB -0.579 31.095 31.823 -0.247 0.000 0.641 114 V HN 0.124 nan 8.190 nan 0.000 0.445 115 F N -0.139 119.797 119.950 -0.023 0.000 2.095 115 F HA -0.148 4.380 4.527 0.002 0.000 0.298 115 F C 2.236 178.010 175.800 -0.042 0.000 1.104 115 F CA 1.126 59.111 58.000 -0.026 0.000 1.232 115 F CB -1.061 37.927 39.000 -0.020 0.000 0.987 115 F HN 0.085 nan 8.300 nan 0.000 0.475 116 I N -0.258 120.396 120.570 0.139 0.000 2.179 116 I HA -0.303 3.869 4.170 0.002 0.000 0.242 116 I C 2.615 178.708 176.117 -0.040 0.000 1.088 116 I CA 1.309 62.622 61.300 0.020 0.000 1.357 116 I CB -0.789 37.204 38.000 -0.011 0.000 1.051 116 I HN 0.071 nan 8.210 nan 0.000 0.409 117 A N 0.288 123.094 122.820 -0.023 0.000 1.940 117 A HA -0.244 4.077 4.320 0.002 0.000 0.219 117 A C 2.203 179.774 177.584 -0.023 0.000 1.176 117 A CA 1.842 53.857 52.037 -0.037 0.000 0.631 117 A CB -0.584 18.405 19.000 -0.017 0.000 0.814 117 A HN 0.466 nan 8.150 nan 0.000 0.446 118 E N -0.356 119.857 120.200 0.021 0.000 2.047 118 E HA -0.165 4.187 4.350 0.002 0.000 0.191 118 E C 1.466 178.083 176.600 0.027 0.000 0.987 118 E CA 1.135 57.561 56.400 0.043 0.000 0.799 118 E CB -0.179 29.579 29.700 0.097 0.000 0.752 118 E HN 0.506 nan 8.360 nan 0.000 0.449 119 D N 0.408 120.812 120.400 0.008 0.000 2.178 119 D HA -0.100 4.541 4.640 0.002 0.000 0.201 119 D C 1.678 177.910 176.300 -0.114 0.000 0.980 119 D CA 0.865 54.856 54.000 -0.014 0.000 0.842 119 D CB 0.072 40.859 40.800 -0.021 0.000 0.948 119 D HN 0.160 nan 8.370 nan 0.000 0.472 120 L N -0.826 120.227 121.223 -0.284 0.000 2.585 120 L HA 0.221 4.562 4.340 0.002 0.000 0.226 120 L C 1.184 177.865 176.870 -0.315 0.000 1.113 120 L CA 0.187 54.572 54.840 -0.758 0.000 0.876 120 L CB 0.025 41.577 42.059 -0.845 0.000 1.072 120 L HN 0.058 nan 8.230 nan 0.000 0.468 121 G N 1.196 109.979 108.800 -0.028 0.000 2.273 121 G HA2 -0.297 3.664 3.960 0.002 0.000 0.280 121 G HA3 -0.297 3.664 3.960 0.002 0.000 0.280 121 G C 0.182 175.152 174.900 0.117 0.000 1.047 121 G CA 0.333 45.501 45.100 0.114 0.000 0.869 121 G HN 0.503 nan 8.290 nan 0.000 0.502 122 C N -2.539 116.793 119.300 0.053 0.000 2.871 122 C HA 0.913 5.374 4.460 0.002 0.000 0.351 122 C C 0.592 175.679 174.990 0.161 0.000 1.338 122 C CA -1.826 57.270 59.018 0.130 0.000 1.686 122 C CB 0.950 28.709 27.740 0.032 0.000 2.135 122 C HN 0.447 nan 8.230 nan 0.000 0.476 123 H N 0.929 119.996 119.070 -0.004 0.000 2.690 123 H HA 0.264 4.822 4.556 0.002 0.000 0.365 123 H C 1.387 176.703 175.328 -0.020 0.000 1.142 123 H CA -0.500 55.544 56.048 -0.006 0.000 1.417 123 H CB 0.503 30.266 29.762 0.001 0.000 1.446 123 H HN 0.537 nan 8.280 nan 0.000 0.599 124 M N 0.853 120.494 119.600 0.068 0.000 2.149 124 M HA -0.179 4.302 4.480 0.002 0.000 0.261 124 M C 1.268 177.589 176.300 0.035 0.000 1.064 124 M CA 1.508 56.822 55.300 0.024 0.000 1.102 124 M CB -0.480 32.117 32.600 -0.005 0.000 1.369 124 M HN 0.672 nan 8.290 nan 0.000 0.408 125 D N 0.366 120.807 120.400 0.070 0.000 2.378 125 D HA -0.128 4.513 4.640 0.002 0.000 0.222 125 D C 0.880 177.196 176.300 0.027 0.000 0.980 125 D CA 0.808 54.836 54.000 0.046 0.000 0.907 125 D CB 0.118 40.953 40.800 0.059 0.000 0.899 125 D HN 0.228 nan 8.370 nan 0.000 0.527 126 D N -0.692 119.727 120.400 0.033 0.000 2.349 126 D HA 0.058 4.699 4.640 0.002 0.000 0.214 126 D C -0.279 176.013 176.300 -0.014 0.000 1.063 126 D CA 0.174 54.176 54.000 0.003 0.000 0.847 126 D CB 0.913 41.714 40.800 0.002 0.000 0.933 126 D HN 0.046 nan 8.370 nan 0.000 0.513 127 V N 1.431 121.338 119.914 -0.012 0.000 2.409 127 V HA 0.319 4.440 4.120 0.002 0.000 0.291 127 V C -0.353 175.730 176.094 -0.018 0.000 1.020 127 V CA -0.924 61.361 62.300 -0.025 0.000 0.848 127 V CB 1.717 33.521 31.823 -0.032 0.000 0.990 127 V HN -0.099 nan 8.190 nan 0.000 0.430 128 N N 3.413 122.102 118.700 -0.018 0.000 2.314 128 N HA 0.708 5.449 4.740 0.002 0.000 0.294 128 N C -1.347 174.154 175.510 -0.014 0.000 1.029 128 N CA -0.300 52.742 53.050 -0.013 0.000 0.845 128 N CB 2.040 40.522 38.487 -0.008 0.000 1.321 128 N HN 0.397 nan 8.380 nan 0.000 0.481 129 V N 3.278 123.184 119.914 -0.013 0.000 2.656 129 V HA 0.571 4.692 4.120 0.002 0.000 0.307 129 V C -0.379 175.711 176.094 -0.007 0.000 1.051 129 V CA -0.749 61.544 62.300 -0.010 0.000 0.893 129 V CB 1.580 33.397 31.823 -0.010 0.000 0.999 129 V HN 0.777 nan 8.190 nan 0.000 0.426 130 K N 3.153 123.550 120.400 -0.004 0.000 2.466 130 K HA 0.985 5.306 4.320 0.002 0.000 0.260 130 K C -1.112 175.487 176.600 -0.002 0.000 1.011 130 K CA -0.878 55.407 56.287 -0.002 0.000 0.871 130 K CB 2.833 35.333 32.500 -0.000 0.000 1.404 130 K HN 0.770 nan 8.250 nan 0.000 0.450 131 A N 0.510 123.329 122.820 -0.001 0.000 2.454 131 A HA 0.738 5.059 4.320 0.002 0.000 0.302 131 A C -1.146 176.437 177.584 -0.002 0.000 1.079 131 A CA -0.658 51.377 52.037 -0.003 0.000 0.731 131 A CB 2.206 21.205 19.000 -0.001 0.000 1.299 131 A HN 0.699 nan 8.150 nan 0.000 0.413 132 T N -0.072 114.479 114.554 -0.005 0.000 2.868 132 T HA 0.701 5.052 4.350 0.002 0.000 0.306 132 T C -0.121 174.572 174.700 -0.012 0.000 1.224 132 T CA 0.306 62.403 62.100 -0.005 0.000 1.012 132 T CB 1.448 70.316 68.868 -0.002 0.000 1.221 132 T HN 1.413 nan 8.240 nan 0.000 0.499 133 T N -0.573 113.974 114.554 -0.013 0.000 2.912 133 T HA 0.508 4.859 4.350 0.002 0.000 0.280 133 T C 1.005 175.688 174.700 -0.028 0.000 0.989 133 T CA -0.088 62.001 62.100 -0.019 0.000 0.995 133 T CB 1.029 69.891 68.868 -0.010 0.000 1.077 133 T HN 0.680 nan 8.240 nan 0.000 0.531 134 T N -1.579 112.950 114.554 -0.042 0.000 3.223 134 T HA 0.238 4.590 4.350 0.002 0.000 0.259 134 T C 0.026 174.708 174.700 -0.030 0.000 1.015 134 T CA -0.603 61.468 62.100 -0.048 0.000 0.908 134 T CB -0.598 68.216 68.868 -0.091 0.000 1.054 134 T HN 0.758 nan 8.240 nan 0.000 0.567 135 E N 2.138 122.327 120.200 -0.018 0.000 2.297 135 E HA -0.212 4.139 4.350 0.002 0.000 0.228 135 E C 0.140 176.737 176.600 -0.005 0.000 1.213 135 E CA 0.556 56.951 56.400 -0.008 0.000 0.712 135 E CB -1.423 28.273 29.700 -0.006 0.000 1.202 135 E HN 0.603 nan 8.360 nan 0.000 0.376 136 K N -2.706 117.691 120.400 -0.004 0.000 3.446 136 K HA -0.206 4.115 4.320 0.002 0.000 0.312 136 K C 0.406 177.007 176.600 0.001 0.000 1.329 136 K CA 1.140 57.430 56.287 0.004 0.000 0.935 136 K CB -1.680 30.826 32.500 0.011 0.000 1.281 136 K HN 0.393 nan 8.250 nan 0.000 0.457 137 L N 0.404 121.618 121.223 -0.014 0.000 2.334 137 L HA 0.622 4.963 4.340 0.002 0.000 0.275 137 L C 1.274 178.120 176.870 -0.040 0.000 1.036 137 L CA 0.264 55.096 54.840 -0.014 0.000 0.807 137 L CB 1.679 43.730 42.059 -0.013 0.000 1.231 137 L HN 0.355 nan 8.230 nan 0.000 0.438 138 G N 1.388 110.182 108.800 -0.010 0.000 2.796 138 G HA2 -0.331 3.630 3.960 0.002 0.000 0.226 138 G HA3 -0.331 3.630 3.960 0.002 0.000 0.226 138 G C 0.098 175.001 174.900 0.005 0.000 1.381 138 G CA 0.345 45.440 45.100 -0.010 0.000 0.867 138 G HN 0.847 nan 8.290 nan 0.000 0.552 139 F N -0.588 119.397 119.950 0.058 0.000 2.216 139 F HA 0.025 4.553 4.527 0.003 0.000 0.300 139 F C 2.705 178.555 175.800 0.083 0.000 1.085 139 F CA 2.254 60.294 58.000 0.067 0.000 1.326 139 F CB -1.351 37.683 39.000 0.057 0.000 1.027 139 F HN 0.764 nan 8.300 nan 0.000 0.497 140 T N -1.914 112.292 114.554 -0.580 0.000 2.777 140 T HA 0.049 4.400 4.350 0.002 0.000 0.266 140 T C 2.256 176.916 174.700 -0.068 0.000 1.040 140 T CA 0.955 62.881 62.100 -0.289 0.000 1.141 140 T CB -1.427 67.190 68.868 -0.418 0.000 0.868 140 T HN 0.404 nan 8.240 nan 0.000 0.444 141 G N 1.331 110.077 108.800 -0.090 0.000 2.422 141 G HA2 -0.122 3.839 3.960 0.002 0.000 0.218 141 G HA3 -0.122 3.839 3.960 0.002 0.000 0.218 141 G C 1.782 176.704 174.900 0.037 0.000 1.140 141 G CA -0.011 45.079 45.100 -0.017 0.000 0.775 141 G HN 0.493 nan 8.290 nan 0.000 0.545 142 R N 0.104 120.642 120.500 0.064 0.000 2.313 142 R HA 0.190 4.532 4.340 0.002 0.000 0.199 142 R C 1.585 177.966 176.300 0.136 0.000 0.958 142 R CA 0.395 56.552 56.100 0.095 0.000 1.047 142 R CB 0.031 30.397 30.300 0.109 0.000 0.955 142 R HN 0.346 nan 8.270 nan 0.000 0.481 143 G N 1.682 110.590 108.800 0.179 0.000 2.221 143 G HA2 -0.297 3.664 3.960 0.002 0.000 0.265 143 G HA3 -0.297 3.664 3.960 0.002 0.000 0.265 143 G C 0.369 175.527 174.900 0.430 0.000 1.041 143 G CA 0.467 45.732 45.100 0.274 0.000 0.807 143 G HN 0.468 nan 8.290 nan 0.000 0.502 144 E N -0.829 119.620 120.200 0.415 0.000 2.340 144 E HA 0.388 4.739 4.350 0.002 0.000 0.194 144 E C 1.485 178.323 176.600 0.398 0.000 0.996 144 E CA 0.610 57.255 56.400 0.409 0.000 0.869 144 E CB 0.489 30.370 29.700 0.302 0.000 0.835 144 E HN 0.839 nan 8.360 nan 0.000 0.493 145 G N 0.290 109.274 108.800 0.308 0.000 2.495 145 G HA2 0.501 4.463 3.960 0.002 0.000 0.294 145 G HA3 0.501 4.463 3.960 0.002 0.000 0.294 145 G C -1.688 173.122 174.900 -0.150 0.000 1.397 145 G CA -0.905 44.100 45.100 -0.159 0.000 0.790 145 G HN -0.027 nan 8.290 nan 0.000 0.486 146 I N 0.830 121.235 120.570 -0.274 0.000 2.465 146 I HA 0.624 4.795 4.170 0.002 0.000 0.291 146 I C 0.501 176.579 176.117 -0.064 0.000 1.014 146 I CA -0.855 60.353 61.300 -0.153 0.000 1.093 146 I CB 1.968 39.836 38.000 -0.220 0.000 1.267 146 I HN 0.725 nan 8.210 nan 0.000 0.431 147 A N 4.897 127.689 122.820 -0.047 0.000 2.281 147 A HA 0.796 5.117 4.320 0.002 0.000 0.329 147 A C -1.045 176.450 177.584 -0.148 0.000 1.122 147 A CA -0.447 51.525 52.037 -0.108 0.000 0.850 147 A CB 1.657 20.686 19.000 0.048 0.000 1.207 147 A HN 0.816 nan 8.150 nan 0.000 0.495 148 C N 0.549 119.689 119.300 -0.267 0.000 2.811 148 C HA 0.612 5.073 4.460 0.002 0.000 0.352 148 C C -1.067 173.865 174.990 -0.096 0.000 1.098 148 C CA -0.493 58.441 59.018 -0.141 0.000 1.295 148 C CB 0.653 28.316 27.740 -0.128 0.000 1.758 148 C HN 0.913 nan 8.230 nan 0.000 0.488 149 E N 2.631 122.854 120.200 0.039 0.000 2.207 149 E HA 0.731 5.082 4.350 0.002 0.000 0.270 149 E C -0.600 175.978 176.600 -0.038 0.000 0.927 149 E CA -0.438 56.003 56.400 0.068 0.000 0.799 149 E CB 2.161 31.975 29.700 0.190 0.000 1.172 149 E HN 0.866 nan 8.360 nan 0.000 0.404 150 A N 1.568 124.301 122.820 -0.145 0.000 2.455 150 A HA 0.582 4.903 4.320 0.002 0.000 0.300 150 A C -0.750 176.753 177.584 -0.136 0.000 1.040 150 A CA -0.744 51.228 52.037 -0.109 0.000 0.697 150 A CB 1.322 20.270 19.000 -0.086 0.000 1.265 150 A HN 0.357 nan 8.150 nan 0.000 0.407 151 V N -0.952 118.939 119.914 -0.037 0.000 2.715 151 V HA 1.002 5.123 4.120 0.002 0.000 0.310 151 V C 0.016 176.110 176.094 -0.001 0.000 1.054 151 V CA -0.330 61.975 62.300 0.008 0.000 0.928 151 V CB 1.207 33.065 31.823 0.058 0.000 1.007 151 V HN 2.056 nan 8.190 nan 0.000 0.437 152 A N 3.891 126.716 122.820 0.009 0.000 2.449 152 A HA 0.897 5.218 4.320 0.002 0.000 0.302 152 A C -1.489 176.102 177.584 0.011 0.000 1.048 152 A CA -0.630 51.409 52.037 0.003 0.000 0.708 152 A CB 1.783 20.782 19.000 -0.001 0.000 1.274 152 A HN 1.086 nan 8.150 nan 0.000 0.410 153 L N 2.148 123.380 121.223 0.015 0.000 2.349 153 L HA 0.662 5.004 4.340 0.002 0.000 0.278 153 L C -0.916 175.979 176.870 0.042 0.000 0.996 153 L CA -0.179 54.674 54.840 0.023 0.000 0.825 153 L CB 1.274 43.348 42.059 0.024 0.000 1.243 153 L HN 0.682 nan 8.230 nan 0.000 0.412 154 L N 5.142 126.387 121.223 0.036 0.000 2.334 154 L HA 0.613 4.955 4.340 0.002 0.000 0.273 154 L C -0.557 176.387 176.870 0.124 0.000 1.013 154 L CA -0.729 54.159 54.840 0.080 0.000 0.816 154 L CB 2.074 44.106 42.059 -0.046 0.000 1.278 154 L HN 0.461 nan 8.230 nan 0.000 0.431 155 I N 1.810 122.492 120.570 0.186 0.000 2.525 155 I HA 0.389 4.560 4.170 0.002 0.000 0.301 155 I C 0.072 176.326 176.117 0.228 0.000 0.992 155 I CA -0.734 60.667 61.300 0.168 0.000 1.162 155 I CB 1.496 39.566 38.000 0.116 0.000 1.332 155 I HN 0.610 nan 8.210 nan 0.000 0.458 156 K N 0.000 120.494 120.400 0.156 0.000 2.780 156 K HA 0.000 4.321 4.320 0.002 0.000 0.191 156 K CA 0.000 56.330 56.287 0.071 0.000 0.838 156 K CB 0.000 32.504 32.500 0.007 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543