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 1jvo_1_I DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KCVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.556 177.584 -0.047 0.000 1.274 1 A CA 0.000 52.002 52.037 -0.059 0.000 0.836 1 A CB 0.000 18.951 19.000 -0.081 0.000 0.831 2 E N -0.003 120.160 120.200 -0.062 0.000 2.133 2 E HA 0.491 4.841 4.350 0.000 0.000 0.274 2 E C -0.648 175.900 176.600 -0.085 0.000 0.930 2 E CA 0.114 56.491 56.400 -0.039 0.000 0.770 2 E CB 0.817 30.498 29.700 -0.032 0.000 1.104 2 E HN 1.218 nan 8.360 nan 0.000 0.403 3 c N 2.874 121.458 118.600 -0.026 0.000 4.497 3 c HA -0.151 4.419 4.570 0.000 0.000 0.292 3 c C 0.125 173.752 174.090 -0.773 0.000 1.366 3 c CA 0.865 57.121 56.329 -0.122 0.000 1.987 3 c CB -3.276 39.174 42.510 -0.101 0.000 1.241 3 c HN 0.741 nan 8.230 nan 0.000 0.788 4 S N -2.092 113.125 115.700 -0.805 0.000 2.565 4 S HA 0.762 5.232 4.470 0.000 0.000 0.274 4 S C -1.285 173.016 174.600 -0.498 0.000 1.144 4 S CA -0.016 57.625 58.200 -0.931 0.000 0.849 4 S CB 1.890 64.783 63.200 -0.512 0.000 1.103 4 S HN 1.645 nan 8.310 nan 0.000 0.455 5 V N 1.248 120.910 119.914 -0.421 0.000 2.888 5 V HA 0.670 4.790 4.120 0.000 0.000 0.309 5 V C -1.992 173.969 176.094 -0.220 0.000 1.114 5 V CA -0.551 61.638 62.300 -0.185 0.000 0.940 5 V CB 2.259 34.068 31.823 -0.024 0.000 1.021 5 V HN 1.064 nan 8.190 nan 0.000 0.426 6 D N 4.933 125.242 120.400 -0.152 0.000 2.280 6 D HA 0.552 5.192 4.640 0.000 0.000 0.236 6 D C -0.500 175.731 176.300 -0.114 0.000 1.082 6 D CA 0.303 54.222 54.000 -0.135 0.000 0.834 6 D CB 1.791 42.538 40.800 -0.087 0.000 1.100 6 D HN 0.627 nan 8.370 nan 0.000 0.486 7 I N 1.425 121.914 120.570 -0.136 0.000 2.646 7 I HA 0.358 4.528 4.170 0.000 0.000 0.299 7 I C -1.138 174.997 176.117 0.030 0.000 1.036 7 I CA -0.574 60.676 61.300 -0.082 0.000 1.074 7 I CB 1.379 39.243 38.000 -0.227 0.000 1.258 7 I HN 0.179 nan 8.210 nan 0.000 0.430 8 Q N 4.279 124.146 119.800 0.113 0.000 2.377 8 Q HA 0.624 4.964 4.340 0.000 0.000 0.271 8 Q C -0.804 175.291 176.000 0.158 0.000 1.077 8 Q CA -0.975 54.900 55.803 0.120 0.000 0.820 8 Q CB 2.387 31.160 28.738 0.059 0.000 1.347 8 Q HN 0.813 nan 8.270 nan 0.000 0.444 9 G N 1.622 110.414 108.800 -0.012 0.000 2.644 9 G HA2 0.429 4.389 3.960 0.000 0.000 0.300 9 G HA3 0.429 4.389 3.960 0.000 0.000 0.300 9 G C -0.807 173.820 174.900 -0.455 0.000 1.395 9 G CA -0.494 44.359 45.100 -0.413 0.000 0.964 9 G HN 0.635 nan 8.290 nan 0.000 0.511 10 N N 0.584 119.070 118.700 -0.356 0.000 2.604 10 N HA 0.305 5.046 4.740 0.000 0.000 0.297 10 N C 0.345 175.818 175.510 -0.062 0.000 1.266 10 N CA -0.903 52.031 53.050 -0.192 0.000 0.961 10 N CB 1.119 39.552 38.487 -0.090 0.000 1.166 10 N HN 0.139 nan 8.380 nan 0.000 0.601 11 D N -1.145 119.268 120.400 0.021 0.000 2.312 11 D HA -0.082 4.558 4.640 0.000 0.000 0.211 11 D C 0.544 176.830 176.300 -0.024 0.000 0.964 11 D CA 0.993 55.019 54.000 0.044 0.000 0.877 11 D CB -0.017 40.820 40.800 0.062 0.000 0.924 11 D HN 0.500 nan 8.370 nan 0.000 0.515 12 Q N -0.121 119.647 119.800 -0.055 0.000 2.415 12 Q HA 0.172 4.512 4.340 0.000 0.000 0.206 12 Q C 0.741 176.661 176.000 -0.133 0.000 0.946 12 Q CA -0.173 55.586 55.803 -0.073 0.000 0.951 12 Q CB -0.225 28.479 28.738 -0.058 0.000 1.026 12 Q HN 0.168 nan 8.270 nan 0.000 0.510 13 M N 0.037 119.523 119.600 -0.191 0.000 2.427 13 M HA -0.333 4.147 4.480 0.000 0.000 0.204 13 M C -1.483 174.589 176.300 -0.381 0.000 0.413 13 M CA 0.662 55.756 55.300 -0.343 0.000 0.507 13 M CB -0.765 31.637 32.600 -0.330 0.000 1.823 13 M HN 0.231 nan 8.290 nan 0.000 0.859 14 Q N -0.249 119.320 119.800 -0.385 0.000 2.421 14 Q HA 0.641 4.982 4.340 0.000 0.000 0.280 14 Q C -1.177 174.625 176.000 -0.330 0.000 1.085 14 Q CA -0.859 54.758 55.803 -0.309 0.000 0.807 14 Q CB 1.757 30.418 28.738 -0.129 0.000 1.405 14 Q HN 0.267 nan 8.270 nan 0.000 0.419 15 F N 1.856 121.763 119.950 -0.072 0.000 2.377 15 F HA 0.179 4.706 4.527 0.000 0.000 0.328 15 F C 1.270 177.084 175.800 0.023 0.000 1.094 15 F CA -0.990 57.011 58.000 0.002 0.000 1.093 15 F CB 0.768 39.869 39.000 0.167 0.000 1.214 15 F HN 0.543 nan 8.300 nan 0.000 0.518 16 N N 0.494 119.350 118.700 0.260 0.000 2.410 16 N HA 0.047 4.787 4.740 0.000 0.000 0.231 16 N C -0.391 175.207 175.510 0.147 0.000 1.172 16 N CA 0.240 53.377 53.050 0.145 0.000 0.849 16 N CB 0.368 38.908 38.487 0.088 0.000 1.116 16 N HN 0.585 nan 8.380 nan 0.000 0.485 17 T N -0.046 114.637 114.554 0.216 0.000 3.121 17 T HA 0.154 4.504 4.350 0.000 0.000 0.377 17 T C -1.497 173.395 174.700 0.321 0.000 1.820 17 T CA -0.660 61.560 62.100 0.200 0.000 1.098 17 T CB -0.020 68.931 68.868 0.138 0.000 1.681 17 T HN 0.325 nan 8.240 nan 0.000 0.492 18 N N 1.652 120.519 118.700 0.279 0.000 2.238 18 N HA 0.578 5.318 4.740 0.000 0.000 0.235 18 N C -0.399 175.301 175.510 0.316 0.000 1.209 18 N CA -0.015 53.214 53.050 0.298 0.000 0.879 18 N CB 1.396 39.966 38.487 0.138 0.000 1.136 18 N HN 0.800 nan 8.380 nan 0.000 0.517 19 A N 0.498 123.532 122.820 0.357 0.000 2.456 19 A HA 0.656 4.976 4.320 0.000 0.000 0.288 19 A C -1.392 176.331 177.584 0.231 0.000 1.042 19 A CA -0.606 51.606 52.037 0.291 0.000 0.738 19 A CB 0.844 19.939 19.000 0.159 0.000 1.266 19 A HN 0.190 nan 8.150 nan 0.000 0.407 20 I N 1.602 122.308 120.570 0.226 0.000 2.509 20 I HA 0.494 4.664 4.170 0.000 0.000 0.293 20 I C -0.297 175.841 176.117 0.035 0.000 1.020 20 I CA -0.490 60.853 61.300 0.072 0.000 1.088 20 I CB 2.669 40.648 38.000 -0.034 0.000 1.267 20 I HN 0.556 nan 8.210 nan 0.000 0.430 21 T N 5.129 119.677 114.554 -0.011 0.000 2.791 21 T HA 0.392 4.742 4.350 0.000 0.000 0.288 21 T C -0.322 174.288 174.700 -0.149 0.000 0.999 21 T CA -0.414 61.661 62.100 -0.041 0.000 0.952 21 T CB 1.504 70.378 68.868 0.009 0.000 0.938 21 T HN 0.150 nan 8.240 nan 0.000 0.444 22 V N 3.966 123.729 119.914 -0.252 0.000 2.383 22 V HA 0.243 4.363 4.120 0.000 0.000 0.275 22 V C 0.403 176.420 176.094 -0.129 0.000 1.036 22 V CA -0.858 61.210 62.300 -0.387 0.000 0.889 22 V CB 1.377 32.863 31.823 -0.561 0.000 0.985 22 V HN 0.804 nan 8.190 nan 0.000 0.459 23 D N 4.259 124.637 120.400 -0.037 0.000 2.383 23 D HA 0.100 4.740 4.640 0.000 0.000 0.252 23 D C 1.122 177.418 176.300 -0.007 0.000 1.166 23 D CA -0.050 53.950 54.000 0.001 0.000 0.879 23 D CB 1.213 42.032 40.800 0.032 0.000 1.164 23 D HN 0.495 nan 8.370 nan 0.000 0.462 24 K N 1.431 121.828 120.400 -0.005 0.000 2.160 24 K HA -0.167 4.153 4.320 0.000 0.000 0.206 24 K C 1.935 178.534 176.600 -0.003 0.000 1.047 24 K CA 1.411 57.696 56.287 -0.003 0.000 0.930 24 K CB -0.063 32.440 32.500 0.006 0.000 0.720 24 K HN 0.460 nan 8.250 nan 0.000 0.450 25 S N 0.502 116.203 115.700 0.001 0.000 2.442 25 S HA -0.102 4.368 4.470 0.000 0.000 0.236 25 S C 1.060 175.657 174.600 -0.005 0.000 1.007 25 S CA 0.324 58.523 58.200 -0.001 0.000 0.965 25 S CB -0.682 62.519 63.200 0.001 0.000 0.773 25 S HN 0.202 nan 8.310 nan 0.000 0.504 26 c N 2.618 121.217 118.600 -0.001 0.000 2.637 26 c HA 0.424 4.994 4.570 0.000 0.000 0.418 26 c C 1.707 175.780 174.090 -0.030 0.000 1.319 26 c CA -0.607 55.718 56.329 -0.007 0.000 1.949 26 c CB 0.606 43.138 42.510 0.036 0.000 2.639 26 c HN 0.459 nan 8.230 nan 0.000 0.594 27 K N 0.848 121.223 120.400 -0.042 0.000 2.044 27 K HA -0.025 4.295 4.320 0.000 0.000 0.204 27 K C 0.862 177.415 176.600 -0.080 0.000 1.049 27 K CA 1.326 57.584 56.287 -0.048 0.000 0.945 27 K CB 0.015 32.489 32.500 -0.043 0.000 0.724 27 K HN 0.910 nan 8.250 nan 0.000 0.440 28 Q N -1.383 118.352 119.800 -0.108 0.000 2.421 28 Q HA 0.425 4.765 4.340 0.000 0.000 0.280 28 Q C -1.237 174.634 176.000 -0.215 0.000 1.085 28 Q CA -0.905 54.785 55.803 -0.189 0.000 0.807 28 Q CB 1.595 30.241 28.738 -0.152 0.000 1.405 28 Q HN -0.056 nan 8.270 nan 0.000 0.419 29 F N 0.601 120.168 119.950 -0.638 0.000 2.507 29 F HA 0.649 5.176 4.527 0.000 0.000 0.327 29 F C -0.890 174.648 175.800 -0.435 0.000 1.068 29 F CA -0.306 57.343 58.000 -0.585 0.000 0.965 29 F CB 2.555 41.079 39.000 -0.794 0.000 1.192 29 F HN 0.604 nan 8.300 nan 0.000 0.476 30 T N 3.914 117.942 114.554 -0.877 0.000 2.879 30 T HA 0.530 4.880 4.350 0.000 0.000 0.290 30 T C -1.271 173.088 174.700 -0.568 0.000 0.993 30 T CA -0.550 61.245 62.100 -0.507 0.000 0.975 30 T CB 1.504 70.133 68.868 -0.399 0.000 0.981 30 T HN 0.320 nan 8.240 nan 0.000 0.439 31 V N 4.613 124.310 119.914 -0.362 0.000 2.398 31 V HA 0.445 4.565 4.120 0.000 0.000 0.286 31 V C -0.321 175.544 176.094 -0.382 0.000 1.026 31 V CA -0.992 60.999 62.300 -0.516 0.000 0.868 31 V CB 1.442 32.647 31.823 -1.030 0.000 0.982 31 V HN 0.774 nan 8.190 nan 0.000 0.443 32 N N 4.578 123.082 118.700 -0.326 0.000 2.469 32 N HA 0.440 5.180 4.740 0.000 0.000 0.253 32 N C -0.948 174.465 175.510 -0.161 0.000 0.970 32 N CA -0.412 52.519 53.050 -0.199 0.000 0.940 32 N CB 2.319 40.712 38.487 -0.157 0.000 1.128 32 N HN 0.497 nan 8.380 nan 0.000 0.503 33 L N 2.229 123.399 121.223 -0.089 0.000 2.309 33 L HA 0.546 4.886 4.340 0.000 0.000 0.282 33 L C -0.095 176.815 176.870 0.066 0.000 1.036 33 L CA -0.226 54.619 54.840 0.008 0.000 0.806 33 L CB 1.192 43.311 42.059 0.101 0.000 1.220 33 L HN 0.557 nan 8.230 nan 0.000 0.429 34 S N 2.679 118.437 115.700 0.097 0.000 2.549 34 S HA 0.481 4.951 4.470 0.000 0.000 0.280 34 S C -1.056 173.652 174.600 0.180 0.000 1.109 34 S CA -0.747 57.526 58.200 0.121 0.000 0.905 34 S CB 1.406 64.648 63.200 0.071 0.000 1.081 34 S HN 0.733 nan 8.310 nan 0.000 0.477 35 H N 3.432 122.565 119.070 0.106 0.000 2.725 35 H HA 0.422 4.978 4.556 0.000 0.000 0.283 35 H C -2.293 173.080 175.328 0.076 0.000 1.110 35 H CA -2.090 54.033 56.048 0.125 0.000 1.289 35 H CB 1.730 31.566 29.762 0.123 0.000 1.400 35 H HN 0.515 nan 8.280 nan 0.000 0.493 36 P HA 0.096 nan 4.420 nan 0.000 0.255 36 P C 0.823 178.242 177.300 0.197 0.000 1.301 36 P CA 0.081 63.281 63.100 0.167 0.000 0.817 36 P CB 0.413 32.164 31.700 0.085 0.000 1.259 37 G N 0.798 109.841 108.800 0.406 0.000 2.494 37 G HA2 0.097 4.057 3.960 0.000 0.000 0.270 37 G HA3 0.097 4.057 3.960 0.000 0.000 0.270 37 G C 0.520 175.505 174.900 0.142 0.000 1.423 37 G CA -0.293 44.982 45.100 0.293 0.000 1.055 37 G HN 0.100 nan 8.290 nan 0.000 0.536 38 N N -1.972 116.776 118.700 0.080 0.000 2.419 38 N HA 0.174 4.914 4.740 0.000 0.000 0.216 38 N C 0.344 175.830 175.510 -0.040 0.000 1.118 38 N CA -0.331 52.723 53.050 0.006 0.000 0.850 38 N CB 0.357 38.853 38.487 0.016 0.000 1.292 38 N HN 0.199 nan 8.380 nan 0.000 0.467 39 L N 3.490 124.699 121.223 -0.024 0.000 2.490 39 L HA 0.213 4.553 4.340 0.000 0.000 0.274 39 L C -1.950 174.830 176.870 -0.149 0.000 1.201 39 L CA -1.427 53.380 54.840 -0.055 0.000 0.869 39 L CB -0.058 41.988 42.059 -0.021 0.000 1.123 39 L HN 0.002 nan 8.230 nan 0.000 0.484 40 P HA 0.039 nan 4.420 nan 0.000 0.274 40 P C 0.129 177.359 177.300 -0.116 0.000 1.256 40 P CA -0.606 62.421 63.100 -0.122 0.000 0.795 40 P CB 0.916 32.582 31.700 -0.056 0.000 1.038 41 K N 0.271 120.623 120.400 -0.080 0.000 2.144 41 K HA -0.207 4.113 4.320 0.000 0.000 0.209 41 K C 1.743 178.401 176.600 0.096 0.000 1.047 41 K CA 2.007 58.290 56.287 -0.007 0.000 0.927 41 K CB -0.580 31.951 32.500 0.051 0.000 0.716 41 K HN 0.411 nan 8.250 nan 0.000 0.454 42 C N -0.427 118.941 119.300 0.114 0.000 2.413 42 C HA -0.113 4.347 4.460 0.000 0.000 0.277 42 C C 2.607 177.768 174.990 0.286 0.000 1.228 42 C CA 0.798 59.951 59.018 0.225 0.000 1.731 42 C CB -0.671 27.153 27.740 0.139 0.000 2.042 42 C HN 0.327 nan 8.230 nan 0.000 0.468 43 V N -1.084 118.873 119.914 0.071 0.000 2.500 43 V HA 0.079 4.199 4.120 0.000 0.000 0.243 43 V C 1.279 177.226 176.094 -0.245 0.000 1.039 43 V CA 1.295 63.602 62.300 0.011 0.000 1.053 43 V CB -0.310 31.521 31.823 0.014 0.000 0.695 43 V HN 0.446 nan 8.190 nan 0.000 0.463 44 M N 1.129 120.542 119.600 -0.312 0.000 3.004 44 M HA 0.520 5.000 4.480 0.000 0.000 0.365 44 M C 0.337 176.281 176.300 -0.592 0.000 1.317 44 M CA -0.590 54.472 55.300 -0.396 0.000 0.821 44 M CB 0.157 32.680 32.600 -0.128 0.000 1.387 44 M HN 0.176 nan 8.290 nan 0.000 0.501 45 G N 0.384 108.736 108.800 -0.746 0.000 2.467 45 G HA2 0.469 4.429 3.960 0.000 0.000 0.257 45 G HA3 0.469 4.429 3.960 0.000 0.000 0.257 45 G C -0.775 173.923 174.900 -0.338 0.000 1.227 45 G CA -0.136 44.742 45.100 -0.370 0.000 0.835 45 G HN 0.580 nan 8.290 nan 0.000 0.556 46 H N 0.323 119.537 119.070 0.240 0.000 2.865 46 H HA 0.472 5.028 4.556 0.000 0.000 0.372 46 H C -0.217 175.297 175.328 0.311 0.000 1.173 46 H CA -0.808 55.391 56.048 0.252 0.000 1.147 46 H CB 2.515 32.356 29.762 0.132 0.000 1.805 46 H HN 0.705 nan 8.280 nan 0.000 0.553 47 N N -0.250 118.749 118.700 0.498 0.000 2.853 47 N HA 0.205 4.945 4.740 0.000 0.000 0.258 47 N C -1.803 174.020 175.510 0.522 0.000 1.444 47 N CA -0.938 52.373 53.050 0.434 0.000 0.837 47 N CB 1.742 40.430 38.487 0.335 0.000 1.489 47 N HN 0.642 nan 8.380 nan 0.000 0.529 48 W N 0.986 122.416 121.300 0.216 0.000 2.554 48 W HA 0.697 5.357 4.660 0.000 0.000 0.324 48 W C -1.843 174.671 176.519 -0.008 0.000 1.018 48 W CA -0.495 56.918 57.345 0.114 0.000 1.243 48 W CB 1.151 30.618 29.460 0.011 0.000 1.345 48 W HN 0.391 nan 8.180 nan 0.000 0.441 49 V N 7.594 127.141 119.914 -0.611 0.000 2.540 49 V HA 0.503 4.623 4.120 0.000 0.000 0.302 49 V C -0.980 174.391 176.094 -1.206 0.000 1.035 49 V CA -1.038 60.823 62.300 -0.732 0.000 0.873 49 V CB 1.378 32.800 31.823 -0.668 0.000 0.992 49 V HN 0.411 nan 8.190 nan 0.000 0.428 50 L N 4.885 125.619 121.223 -0.815 0.000 2.341 50 L HA 0.958 5.298 4.340 0.000 0.000 0.278 50 L C -0.032 176.710 176.870 -0.214 0.000 1.005 50 L CA 0.538 55.004 54.840 -0.623 0.000 0.818 50 L CB 1.809 43.455 42.059 -0.688 0.000 1.259 50 L HN 0.983 nan 8.230 nan 0.000 0.418 51 S N 0.973 116.691 115.700 0.029 0.000 2.661 51 S HA 0.614 5.084 4.470 0.000 0.000 0.268 51 S C -0.533 174.246 174.600 0.299 0.000 1.162 51 S CA -0.246 58.062 58.200 0.179 0.000 0.817 51 S CB 0.769 64.094 63.200 0.207 0.000 1.141 51 S HN 0.910 nan 8.310 nan 0.000 0.477 52 T N -0.697 114.002 114.554 0.243 0.000 2.918 52 T HA 0.571 4.921 4.350 0.000 0.000 0.302 52 T C 1.717 176.443 174.700 0.042 0.000 1.045 52 T CA -0.160 62.003 62.100 0.105 0.000 1.114 52 T CB 0.620 69.496 68.868 0.013 0.000 0.965 52 T HN 1.507 nan 8.240 nan 0.000 0.540 53 A N 2.673 125.477 122.820 -0.026 0.000 1.958 53 A HA -0.034 4.286 4.320 0.000 0.000 0.221 53 A C 2.631 180.180 177.584 -0.058 0.000 1.178 53 A CA 2.171 54.181 52.037 -0.045 0.000 0.642 53 A CB -1.500 17.459 19.000 -0.068 0.000 0.816 53 A HN 1.330 nan 8.150 nan 0.000 0.453 54 A N -0.942 121.848 122.820 -0.051 0.000 2.015 54 A HA -0.101 4.219 4.320 0.000 0.000 0.219 54 A C 1.623 179.186 177.584 -0.034 0.000 1.163 54 A CA 1.669 53.679 52.037 -0.045 0.000 0.646 54 A CB -0.285 18.692 19.000 -0.039 0.000 0.806 54 A HN 0.471 nan 8.150 nan 0.000 0.448 55 D N -1.322 119.073 120.400 -0.010 0.000 2.354 55 D HA 0.043 4.683 4.640 0.000 0.000 0.209 55 D C 1.688 177.975 176.300 -0.021 0.000 1.015 55 D CA 0.269 54.271 54.000 0.004 0.000 0.867 55 D CB -0.080 40.748 40.800 0.048 0.000 0.933 55 D HN 0.507 nan 8.370 nan 0.000 0.520 56 M N 0.626 120.174 119.600 -0.087 0.000 2.255 56 M HA -0.359 4.121 4.480 0.000 0.000 0.260 56 M C 2.187 178.309 176.300 -0.297 0.000 1.069 56 M CA 1.857 56.969 55.300 -0.314 0.000 1.089 56 M CB 0.021 32.297 32.600 -0.539 0.000 1.269 56 M HN -0.178 nan 8.290 nan 0.000 0.434 57 Q N -0.011 119.653 119.800 -0.227 0.000 2.096 57 Q HA -0.155 4.185 4.340 0.000 0.000 0.208 57 Q C 1.807 177.748 176.000 -0.098 0.000 0.993 57 Q CA 2.604 58.310 55.803 -0.162 0.000 0.862 57 Q CB -1.087 27.581 28.738 -0.116 0.000 0.915 57 Q HN 0.745 nan 8.270 nan 0.000 0.416 58 G N -0.857 107.904 108.800 -0.065 0.000 2.459 58 G HA2 -0.252 3.708 3.960 0.000 0.000 0.217 58 G HA3 -0.252 3.708 3.960 0.000 0.000 0.217 58 G C 1.463 176.360 174.900 -0.005 0.000 1.183 58 G CA 1.235 46.319 45.100 -0.027 0.000 0.776 58 G HN 0.327 nan 8.290 nan 0.000 0.552 59 V N 0.424 120.350 119.914 0.019 0.000 2.295 59 V HA -0.182 3.938 4.120 0.000 0.000 0.246 59 V C 3.039 179.182 176.094 0.082 0.000 1.049 59 V CA 1.562 63.911 62.300 0.082 0.000 1.024 59 V CB -0.591 31.354 31.823 0.203 0.000 0.648 59 V HN 0.245 nan 8.190 nan 0.000 0.447 60 V N -0.095 119.835 119.914 0.028 0.000 2.255 60 V HA -0.316 3.804 4.120 0.000 0.000 0.247 60 V C 2.609 178.701 176.094 -0.003 0.000 1.051 60 V CA 2.804 65.112 62.300 0.013 0.000 1.018 60 V CB -1.106 30.651 31.823 -0.110 0.000 0.641 60 V HN 0.608 nan 8.190 nan 0.000 0.445 61 T N -0.428 114.109 114.554 -0.027 0.000 2.684 61 T HA -0.220 4.130 4.350 0.000 0.000 0.267 61 T C 1.671 176.370 174.700 -0.003 0.000 1.036 61 T CA 1.855 63.941 62.100 -0.023 0.000 1.148 61 T CB -0.391 68.459 68.868 -0.029 0.000 0.863 61 T HN 0.491 nan 8.240 nan 0.000 0.436 62 D N 0.457 120.862 120.400 0.008 0.000 2.183 62 D HA 0.026 4.666 4.640 0.000 0.000 0.203 62 D C 2.361 178.680 176.300 0.031 0.000 0.969 62 D CA 0.923 54.932 54.000 0.015 0.000 0.842 62 D CB -0.605 40.203 40.800 0.014 0.000 0.957 62 D HN 0.473 nan 8.370 nan 0.000 0.484 63 G N 1.177 110.008 108.800 0.052 0.000 2.418 63 G HA2 -0.269 3.691 3.960 0.000 0.000 0.217 63 G HA3 -0.269 3.691 3.960 0.000 0.000 0.217 63 G C 1.567 176.557 174.900 0.150 0.000 1.158 63 G CA 0.634 45.788 45.100 0.090 0.000 0.771 63 G HN 0.211 nan 8.290 nan 0.000 0.545 64 M N 0.858 120.514 119.600 0.093 0.000 2.159 64 M HA 0.023 4.503 4.480 0.000 0.000 0.263 64 M C 2.679 179.048 176.300 0.115 0.000 1.063 64 M CA 1.750 57.103 55.300 0.088 0.000 1.110 64 M CB -0.085 32.486 32.600 -0.047 0.000 1.374 64 M HN 0.278 nan 8.290 nan 0.000 0.411 65 A N -0.747 122.103 122.820 0.050 0.000 2.014 65 A HA -0.076 4.244 4.320 0.000 0.000 0.218 65 A C 2.064 179.651 177.584 0.005 0.000 1.163 65 A CA 1.746 53.796 52.037 0.021 0.000 0.652 65 A CB -0.688 18.315 19.000 0.005 0.000 0.808 65 A HN 0.591 nan 8.150 nan 0.000 0.449 66 S N -0.947 114.756 115.700 0.004 0.000 2.399 66 S HA 0.304 4.774 4.470 0.000 0.000 0.231 66 S C 1.206 175.730 174.600 -0.127 0.000 1.022 66 S CA 0.914 59.086 58.200 -0.047 0.000 0.983 66 S CB -0.601 62.573 63.200 -0.044 0.000 0.803 66 S HN 1.775 nan 8.310 nan 0.000 0.480 67 G N 0.477 109.167 108.800 -0.184 0.000 2.730 67 G HA2 -0.133 3.827 3.960 0.000 0.000 0.686 67 G HA3 -0.133 3.827 3.960 0.000 0.000 0.686 67 G C 0.090 174.406 174.900 -0.974 0.000 1.343 67 G CA -0.259 44.589 45.100 -0.419 0.000 0.826 67 G HN 0.343 nan 8.290 nan 0.000 0.582 68 L N 0.294 120.877 121.223 -1.066 0.000 2.081 68 L HA -0.055 4.285 4.340 0.000 0.000 0.212 68 L C 2.519 179.134 176.870 -0.426 0.000 1.080 68 L CA 3.266 57.574 54.840 -0.887 0.000 0.754 68 L CB -0.431 41.453 42.059 -0.291 0.000 0.893 68 L HN 0.759 nan 8.230 nan 0.000 0.433 69 D N -1.637 118.595 120.400 -0.279 0.000 2.363 69 D HA -0.123 4.517 4.640 0.000 0.000 0.220 69 D C 1.072 177.286 176.300 -0.143 0.000 0.994 69 D CA 0.445 54.352 54.000 -0.155 0.000 0.890 69 D CB -0.266 40.474 40.800 -0.099 0.000 0.906 69 D HN 0.353 nan 8.370 nan 0.000 0.530 70 K N 0.696 120.970 120.400 -0.210 0.000 2.437 70 K HA 0.050 4.370 4.320 0.000 0.000 0.205 70 K C -0.314 176.201 176.600 -0.142 0.000 1.026 70 K CA -0.304 55.896 56.287 -0.145 0.000 1.153 70 K CB 0.407 32.826 32.500 -0.135 0.000 0.863 70 K HN -0.149 nan 8.250 nan 0.000 0.502 71 D N 0.271 120.570 120.400 -0.168 0.000 2.882 71 D HA -0.222 4.418 4.640 0.000 0.000 0.229 71 D C -0.840 175.477 176.300 0.029 0.000 1.167 71 D CA 0.664 54.636 54.000 -0.047 0.000 0.759 71 D CB -1.644 39.172 40.800 0.026 0.000 1.088 71 D HN 0.284 nan 8.370 nan 0.000 0.425 72 Y N -2.561 117.717 120.300 -0.038 0.000 3.168 72 Y HA -0.260 4.290 4.550 0.000 0.000 0.207 72 Y C 0.263 176.134 175.900 -0.047 0.000 1.280 72 Y CA 0.596 58.660 58.100 -0.061 0.000 1.235 72 Y CB -1.420 36.991 38.460 -0.081 0.000 1.370 72 Y HN 0.328 nan 8.280 nan 0.000 0.537 73 L N 0.221 121.453 121.223 0.014 0.000 2.464 73 L HA 0.309 4.649 4.340 0.000 0.000 0.266 73 L C 0.086 176.933 176.870 -0.037 0.000 0.965 73 L CA -1.115 53.707 54.840 -0.030 0.000 0.833 73 L CB 2.133 44.100 42.059 -0.152 0.000 1.296 73 L HN 0.072 nan 8.230 nan 0.000 0.405 74 K N 4.323 124.715 120.400 -0.014 0.000 2.447 74 K HA 0.180 4.500 4.320 0.000 0.000 0.281 74 K C -2.288 174.304 176.600 -0.014 0.000 1.031 74 K CA -1.075 55.206 56.287 -0.010 0.000 1.019 74 K CB 0.707 33.210 32.500 0.004 0.000 0.918 74 K HN 0.162 nan 8.250 nan 0.000 0.476 75 P HA -0.056 nan 4.420 nan 0.000 0.264 75 P C -1.205 176.104 177.300 0.016 0.000 1.193 75 P CA 0.501 63.602 63.100 0.001 0.000 0.763 75 P CB 0.358 32.058 31.700 -0.000 0.000 0.810 76 D N 0.064 120.484 120.400 0.033 0.000 2.723 76 D HA -0.180 4.460 4.640 0.000 0.000 0.236 76 D C -0.123 176.200 176.300 0.039 0.000 1.138 76 D CA 0.976 55.003 54.000 0.044 0.000 0.676 76 D CB -1.018 39.803 40.800 0.035 0.000 1.069 76 D HN 0.458 nan 8.370 nan 0.000 0.430 77 D N 0.461 120.883 120.400 0.037 0.000 2.358 77 D HA 0.075 4.715 4.640 0.000 0.000 0.258 77 D C 1.353 177.683 176.300 0.049 0.000 1.223 77 D CA 0.369 54.390 54.000 0.036 0.000 0.886 77 D CB 0.890 41.708 40.800 0.030 0.000 1.120 77 D HN 0.153 nan 8.370 nan 0.000 0.482 78 S N 4.015 119.742 115.700 0.044 0.000 2.447 78 S HA -0.123 4.347 4.470 0.000 0.000 0.233 78 S C 1.548 176.181 174.600 0.055 0.000 1.006 78 S CA 0.453 58.681 58.200 0.048 0.000 0.957 78 S CB 0.015 63.239 63.200 0.040 0.000 0.773 78 S HN 0.523 nan 8.310 nan 0.000 0.507 79 R N 0.697 121.231 120.500 0.056 0.000 2.276 79 R HA 0.197 4.537 4.340 0.000 0.000 0.203 79 R C -0.278 176.068 176.300 0.076 0.000 1.017 79 R CA 0.245 56.385 56.100 0.066 0.000 1.010 79 R CB -0.135 30.203 30.300 0.063 0.000 0.900 79 R HN 0.284 nan 8.270 nan 0.000 0.469 80 V N 2.100 122.056 119.914 0.069 0.000 2.389 80 V HA 0.071 4.191 4.120 0.000 0.000 0.264 80 V C 1.446 177.568 176.094 0.048 0.000 1.049 80 V CA -0.008 62.329 62.300 0.062 0.000 0.932 80 V CB 1.006 32.880 31.823 0.085 0.000 1.011 80 V HN 0.199 nan 8.190 nan 0.000 0.475 81 I N 3.370 123.934 120.570 -0.010 0.000 2.353 81 I HA 0.099 4.269 4.170 0.000 0.000 0.248 81 I C 1.132 177.190 176.117 -0.099 0.000 1.119 81 I CA 1.391 62.658 61.300 -0.056 0.000 1.417 81 I CB 0.068 37.986 38.000 -0.137 0.000 1.078 81 I HN 0.734 nan 8.210 nan 0.000 0.421 82 A N -0.218 122.520 122.820 -0.138 0.000 2.597 82 A HA 0.679 4.999 4.320 0.000 0.000 0.292 82 A C -1.403 176.197 177.584 0.027 0.000 1.057 82 A CA -0.474 51.489 52.037 -0.123 0.000 0.674 82 A CB 1.027 19.818 19.000 -0.349 0.000 1.278 82 A HN 0.473 nan 8.150 nan 0.000 0.416 83 H N -1.773 117.344 119.070 0.079 0.000 3.043 83 H HA 0.708 5.264 4.556 0.000 0.000 0.317 83 H C -0.362 175.069 175.328 0.172 0.000 1.321 83 H CA -0.072 56.059 56.048 0.139 0.000 1.243 83 H CB 0.433 30.218 29.762 0.038 0.000 1.924 83 H HN 1.162 nan 8.280 nan 0.000 0.527 84 T N -0.847 113.936 114.554 0.382 0.000 2.888 84 T HA 0.537 4.887 4.350 0.000 0.000 0.283 84 T C 0.013 174.945 174.700 0.387 0.000 1.013 84 T CA -1.090 61.175 62.100 0.275 0.000 0.938 84 T CB 0.992 70.009 68.868 0.248 0.000 1.298 84 T HN 0.705 nan 8.240 nan 0.000 0.580 85 K N -0.359 120.196 120.400 0.259 0.000 2.127 85 K HA 0.538 4.858 4.320 0.000 0.000 0.240 85 K C -0.652 176.088 176.600 0.234 0.000 1.024 85 K CA -0.974 55.453 56.287 0.233 0.000 0.918 85 K CB 0.364 32.960 32.500 0.160 0.000 1.108 85 K HN 0.381 nan 8.250 nan 0.000 0.485 86 L N 2.688 124.037 121.223 0.208 0.000 2.278 86 L HA 0.286 4.626 4.340 0.000 0.000 0.287 86 L C -0.433 176.555 176.870 0.198 0.000 1.072 86 L CA -0.004 54.981 54.840 0.242 0.000 0.819 86 L CB -0.013 42.200 42.059 0.257 0.000 1.176 86 L HN 0.504 nan 8.230 nan 0.000 0.435 87 I N 1.815 122.517 120.570 0.218 0.000 2.607 87 I HA 0.924 5.095 4.170 0.000 0.000 0.305 87 I C 0.333 176.526 176.117 0.127 0.000 0.995 87 I CA -0.609 60.791 61.300 0.167 0.000 1.148 87 I CB 1.757 39.871 38.000 0.190 0.000 1.323 87 I HN 0.594 nan 8.210 nan 0.000 0.461 88 G N 1.812 110.606 108.800 -0.010 0.000 2.887 88 G HA2 0.375 4.335 3.960 0.000 0.000 0.277 88 G HA3 0.375 4.335 3.960 0.000 0.000 0.277 88 G C -0.752 173.833 174.900 -0.525 0.000 1.346 88 G CA -0.776 44.173 45.100 -0.252 0.000 1.058 88 G HN 0.759 nan 8.290 nan 0.000 0.535 89 S N -1.030 114.225 115.700 -0.741 0.000 2.563 89 S HA 0.365 4.835 4.470 0.000 0.000 0.294 89 S C 1.721 176.209 174.600 -0.185 0.000 1.279 89 S CA 1.462 59.335 58.200 -0.544 0.000 1.069 89 S CB -0.197 62.822 63.200 -0.302 0.000 0.828 89 S HN 2.334 nan 8.310 nan 0.000 0.497 90 G N 3.719 112.489 108.800 -0.050 0.000 2.328 90 G HA2 -0.249 3.711 3.960 0.000 0.000 0.256 90 G HA3 -0.249 3.711 3.960 0.000 0.000 0.256 90 G C 0.111 175.023 174.900 0.020 0.000 1.014 90 G CA 0.660 45.761 45.100 0.003 0.000 0.620 90 G HN 0.743 nan 8.290 nan 0.000 0.530 91 E N 0.061 120.270 120.200 0.015 0.000 2.405 91 E HA 0.621 4.971 4.350 0.000 0.000 0.253 91 E C 0.180 176.828 176.600 0.079 0.000 1.257 91 E CA 0.038 56.462 56.400 0.040 0.000 0.960 91 E CB 0.832 30.553 29.700 0.035 0.000 1.077 91 E HN 0.399 nan 8.360 nan 0.000 0.512 92 K N 0.280 120.723 120.400 0.071 0.000 2.597 92 K HA 0.338 4.658 4.320 0.000 0.000 0.282 92 K C -2.222 174.415 176.600 0.061 0.000 0.975 92 K CA -0.450 55.881 56.287 0.073 0.000 0.867 92 K CB 2.109 34.636 32.500 0.046 0.000 1.465 92 K HN 0.425 nan 8.250 nan 0.000 0.417 93 D N 0.054 120.488 120.400 0.056 0.000 2.648 93 D HA 0.549 5.189 4.640 0.000 0.000 0.244 93 D C -1.725 174.581 176.300 0.009 0.000 1.244 93 D CA -0.203 53.824 54.000 0.044 0.000 0.772 93 D CB 2.333 43.181 40.800 0.080 0.000 1.379 93 D HN 0.462 nan 8.370 nan 0.000 0.428 94 S N -0.142 115.552 115.700 -0.011 0.000 2.627 94 S HA 0.797 5.267 4.470 0.000 0.000 0.283 94 S C -1.681 172.894 174.600 -0.041 0.000 1.127 94 S CA -0.720 57.446 58.200 -0.056 0.000 0.863 94 S CB 1.987 65.139 63.200 -0.080 0.000 1.121 94 S HN 0.520 nan 8.310 nan 0.000 0.479 95 V N 1.839 121.718 119.914 -0.059 0.000 2.711 95 V HA 0.673 4.793 4.120 0.000 0.000 0.304 95 V C -1.204 174.920 176.094 0.050 0.000 1.097 95 V CA -0.014 62.282 62.300 -0.006 0.000 0.906 95 V CB 1.995 33.829 31.823 0.018 0.000 1.015 95 V HN 0.901 nan 8.190 nan 0.000 0.427 96 T N 7.949 122.543 114.554 0.067 0.000 2.823 96 T HA 0.807 5.157 4.350 0.000 0.000 0.279 96 T C -0.851 173.975 174.700 0.211 0.000 0.998 96 T CA -0.103 62.042 62.100 0.075 0.000 0.994 96 T CB 1.012 69.855 68.868 -0.043 0.000 0.960 96 T HN 0.759 nan 8.240 nan 0.000 0.448 97 F N -0.400 119.558 119.950 0.013 0.000 2.629 97 F HA 0.761 5.288 4.527 0.000 0.000 0.316 97 F C -0.877 174.945 175.800 0.036 0.000 1.081 97 F CA -1.831 56.185 58.000 0.027 0.000 0.954 97 F CB 0.445 39.476 39.000 0.050 0.000 1.337 97 F HN 0.229 nan 8.300 nan 0.000 0.474 98 D N 1.166 121.618 120.400 0.086 0.000 2.317 98 D HA 0.331 4.971 4.640 0.000 0.000 0.252 98 D C 1.157 177.441 176.300 -0.027 0.000 1.174 98 D CA -0.119 53.869 54.000 -0.020 0.000 0.866 98 D CB 1.813 42.633 40.800 0.035 0.000 1.127 98 D HN 0.473 nan 8.370 nan 0.000 0.467 99 V N 2.475 122.305 119.914 -0.140 0.000 2.453 99 V HA -0.295 3.825 4.120 0.000 0.000 0.252 99 V C 2.284 178.379 176.094 0.002 0.000 1.068 99 V CA 2.114 64.355 62.300 -0.099 0.000 1.070 99 V CB -0.790 30.975 31.823 -0.097 0.000 0.664 99 V HN 0.676 nan 8.190 nan 0.000 0.461 100 S N 0.373 116.080 115.700 0.012 0.000 2.402 100 S HA -0.294 4.176 4.470 0.000 0.000 0.233 100 S C 1.856 176.494 174.600 0.063 0.000 1.030 100 S CA 1.610 59.831 58.200 0.035 0.000 1.003 100 S CB -0.532 62.685 63.200 0.029 0.000 0.813 100 S HN 0.660 nan 8.310 nan 0.000 0.477 101 K N 0.779 121.230 120.400 0.086 0.000 2.211 101 K HA 0.065 4.386 4.320 0.000 0.000 0.204 101 K C 0.403 177.053 176.600 0.084 0.000 1.047 101 K CA 0.585 56.931 56.287 0.097 0.000 0.935 101 K CB -0.480 32.098 32.500 0.130 0.000 0.728 101 K HN 0.435 nan 8.250 nan 0.000 0.452 102 L N 2.204 123.461 121.223 0.058 0.000 2.371 102 L HA 0.121 4.461 4.340 0.000 0.000 0.272 102 L C 0.055 177.023 176.870 0.164 0.000 1.124 102 L CA -0.382 54.477 54.840 0.031 0.000 0.816 102 L CB 0.766 42.786 42.059 -0.065 0.000 1.129 102 L HN 0.060 nan 8.230 nan 0.000 0.448 103 K N 2.523 123.108 120.400 0.309 0.000 2.483 103 K HA 0.361 4.681 4.320 0.000 0.000 0.256 103 K C -0.464 176.250 176.600 0.189 0.000 0.961 103 K CA -0.759 55.647 56.287 0.198 0.000 0.873 103 K CB 1.877 34.468 32.500 0.152 0.000 1.107 103 K HN 0.478 nan 8.250 nan 0.000 0.432 104 E N 1.864 122.142 120.200 0.131 0.000 2.641 104 E HA -0.124 4.226 4.350 0.000 0.000 0.272 104 E C 0.836 177.472 176.600 0.061 0.000 0.990 104 E CA 2.232 58.690 56.400 0.096 0.000 0.971 104 E CB 0.117 29.854 29.700 0.061 0.000 0.967 104 E HN 0.899 nan 8.360 nan 0.000 0.464 105 G N 3.115 111.939 108.800 0.039 0.000 2.383 105 G HA2 -0.357 3.603 3.960 0.000 0.000 0.229 105 G HA3 -0.357 3.603 3.960 0.000 0.000 0.229 105 G C 0.330 175.204 174.900 -0.044 0.000 1.089 105 G CA 0.375 45.476 45.100 0.002 0.000 0.640 105 G HN 0.675 nan 8.290 nan 0.000 0.510 106 E N 1.000 121.144 120.200 -0.092 0.000 2.345 106 E HA 0.565 4.915 4.350 0.000 0.000 0.259 106 E C 0.233 176.616 176.600 -0.363 0.000 1.117 106 E CA -0.384 55.868 56.400 -0.248 0.000 0.913 106 E CB 0.346 29.826 29.700 -0.366 0.000 1.057 106 E HN 0.482 nan 8.360 nan 0.000 0.432 107 Q N 1.600 121.171 119.800 -0.382 0.000 2.257 107 Q HA 0.285 4.625 4.340 0.000 0.000 0.255 107 Q C -1.422 174.323 176.000 -0.424 0.000 0.920 107 Q CA -0.369 55.266 55.803 -0.281 0.000 0.927 107 Q CB 1.121 29.773 28.738 -0.143 0.000 1.229 107 Q HN 0.405 nan 8.270 nan 0.000 0.433 108 Y N 1.242 121.565 120.300 0.038 0.000 2.446 108 Y HA 0.509 5.059 4.550 0.000 0.000 0.345 108 Y C -0.089 175.847 175.900 0.060 0.000 0.984 108 Y CA -0.873 57.257 58.100 0.050 0.000 1.058 108 Y CB 1.570 40.068 38.460 0.062 0.000 1.220 108 Y HN 0.428 nan 8.280 nan 0.000 0.455 109 M N 4.343 124.093 119.600 0.250 0.000 2.464 109 M HA 0.417 4.897 4.480 0.000 0.000 0.308 109 M C -1.240 175.170 176.300 0.183 0.000 1.127 109 M CA -0.736 54.665 55.300 0.168 0.000 0.913 109 M CB 1.888 34.565 32.600 0.128 0.000 1.689 109 M HN 0.649 nan 8.290 nan 0.000 0.445 110 F N 1.826 121.767 119.950 -0.015 0.000 2.546 110 F HA 0.970 5.497 4.527 0.000 0.000 0.320 110 F C -1.202 174.475 175.800 -0.205 0.000 1.076 110 F CA -1.123 56.547 58.000 -0.550 0.000 0.928 110 F CB 1.324 39.782 39.000 -0.904 0.000 1.189 110 F HN 0.559 nan 8.300 nan 0.000 0.465 111 F N 0.097 119.944 119.950 -0.171 0.000 2.978 111 F HA 0.538 5.065 4.527 0.000 0.000 0.324 111 F C -1.684 174.285 175.800 0.280 0.000 1.157 111 F CA -2.022 56.047 58.000 0.115 0.000 0.879 111 F CB 0.369 39.362 39.000 -0.013 0.000 1.364 111 F HN 0.835 nan 8.300 nan 0.000 0.465 112 C N 1.606 121.218 119.300 0.521 0.000 2.303 112 C HA 0.643 5.103 4.460 0.000 0.000 0.326 112 C C 1.284 176.519 174.990 0.409 0.000 1.285 112 C CA 0.569 59.838 59.018 0.418 0.000 1.675 112 C CB 0.337 28.292 27.740 0.359 0.000 2.289 112 C HN 1.034 nan 8.230 nan 0.000 0.512 113 T N 2.274 117.021 114.554 0.321 0.000 3.235 113 T HA 0.178 4.528 4.350 0.000 0.000 0.251 113 T C 0.069 174.791 174.700 0.037 0.000 1.060 113 T CA -0.200 62.039 62.100 0.232 0.000 0.949 113 T CB -0.470 68.529 68.868 0.218 0.000 1.020 113 T HN 0.619 nan 8.240 nan 0.000 0.564 114 F N 3.214 123.081 119.950 -0.139 0.000 2.484 114 F HA 0.403 4.930 4.527 0.000 0.000 0.360 114 F C -2.373 173.038 175.800 -0.648 0.000 1.101 114 F CA -2.753 54.901 58.000 -0.577 0.000 1.251 114 F CB 0.591 39.213 39.000 -0.631 0.000 1.132 114 F HN -0.052 nan 8.300 nan 0.000 0.570 115 P HA 0.041 nan 4.420 nan 0.000 0.252 115 P C 0.488 177.682 177.300 -0.178 0.000 1.147 115 P CA 2.079 64.835 63.100 -0.574 0.000 0.779 115 P CB -0.092 31.164 31.700 -0.740 0.000 0.733 116 G N 2.705 111.475 108.800 -0.050 0.000 2.336 116 G HA2 -0.347 3.613 3.960 0.000 0.000 0.233 116 G HA3 -0.347 3.613 3.960 0.000 0.000 0.233 116 G C 1.155 176.179 174.900 0.207 0.000 1.053 116 G CA 0.324 45.474 45.100 0.084 0.000 0.625 116 G HN 0.640 nan 8.290 nan 0.000 0.511 117 H N 1.392 120.522 119.070 0.100 0.000 2.422 117 H HA -0.060 4.497 4.556 0.000 0.000 0.298 117 H C 2.952 178.302 175.328 0.037 0.000 1.098 117 H CA 1.514 57.605 56.048 0.072 0.000 1.315 117 H CB 0.053 29.892 29.762 0.128 0.000 1.382 117 H HN 0.662 nan 8.280 nan 0.000 0.523 118 S N 0.917 116.724 115.700 0.179 0.000 2.465 118 S HA -0.132 4.338 4.470 0.000 0.000 0.241 118 S C 2.323 176.941 174.600 0.029 0.000 1.000 118 S CA 0.575 58.836 58.200 0.101 0.000 0.964 118 S CB -0.219 62.990 63.200 0.015 0.000 0.763 118 S HN 0.470 nan 8.310 nan 0.000 0.512 119 A N 1.706 124.545 122.820 0.031 0.000 1.883 119 A HA 0.091 4.411 4.320 0.000 0.000 0.217 119 A C 2.276 179.857 177.584 -0.005 0.000 1.186 119 A CA 1.615 53.654 52.037 0.003 0.000 0.624 119 A CB -0.556 18.452 19.000 0.014 0.000 0.822 119 A HN 0.572 nan 8.150 nan 0.000 0.444 120 L N -2.119 119.100 121.223 -0.006 0.000 2.547 120 L HA 0.253 4.593 4.340 0.000 0.000 0.218 120 L C 0.670 177.527 176.870 -0.023 0.000 1.048 120 L CA -0.011 54.812 54.840 -0.027 0.000 0.859 120 L CB 0.050 42.073 42.059 -0.060 0.000 1.128 120 L HN 0.280 nan 8.230 nan 0.000 0.483 121 M N 3.119 122.695 119.600 -0.040 0.000 2.974 121 M HA 0.158 4.638 4.480 0.000 0.000 0.301 121 M C -0.548 175.907 176.300 0.259 0.000 1.409 121 M CA 0.352 55.624 55.300 -0.046 0.000 1.515 121 M CB -0.218 32.143 32.600 -0.399 0.000 1.163 121 M HN 0.007 nan 8.290 nan 0.000 0.520 122 K N 1.163 121.690 120.400 0.211 0.000 2.607 122 K HA 0.888 5.208 4.320 0.000 0.000 0.287 122 K C -1.310 175.104 176.600 -0.309 0.000 0.996 122 K CA -0.625 55.658 56.287 -0.005 0.000 0.876 122 K CB 1.758 34.254 32.500 -0.006 0.000 1.496 122 K HN 0.469 nan 8.250 nan 0.000 0.415 123 G N -0.084 108.198 108.800 -0.863 0.000 2.559 123 G HA2 0.479 4.439 3.960 0.000 0.000 0.291 123 G HA3 0.479 4.439 3.960 0.000 0.000 0.291 123 G C -1.413 173.113 174.900 -0.624 0.000 1.424 123 G CA -0.266 44.371 45.100 -0.772 0.000 0.786 123 G HN 0.901 nan 8.290 nan 0.000 0.485 124 T N -1.654 112.854 114.554 -0.077 0.000 2.907 124 T HA 0.694 5.044 4.350 0.000 0.000 0.284 124 T C -0.310 174.611 174.700 0.368 0.000 1.004 124 T CA -0.644 61.529 62.100 0.122 0.000 1.063 124 T CB 1.768 70.690 68.868 0.091 0.000 0.992 124 T HN 0.942 nan 8.240 nan 0.000 0.483 125 L N 2.351 123.791 121.223 0.362 0.000 2.343 125 L HA 0.622 4.963 4.340 0.000 0.000 0.278 125 L C -0.723 176.291 176.870 0.239 0.000 0.996 125 L CA -0.306 54.722 54.840 0.314 0.000 0.831 125 L CB 1.624 43.872 42.059 0.316 0.000 1.232 125 L HN 0.848 nan 8.230 nan 0.000 0.413 126 T N 5.456 120.099 114.554 0.148 0.000 2.888 126 T HA 0.399 4.750 4.350 0.000 0.000 0.284 126 T C -0.821 173.921 174.700 0.070 0.000 1.017 126 T CA -0.481 61.696 62.100 0.129 0.000 1.022 126 T CB 1.861 70.783 68.868 0.089 0.000 1.013 126 T HN 0.418 nan 8.240 nan 0.000 0.465 127 L N 4.585 125.865 121.223 0.096 0.000 2.297 127 L HA 0.501 4.841 4.340 0.000 0.000 0.277 127 L C 0.056 176.949 176.870 0.039 0.000 1.040 127 L CA -0.421 54.448 54.840 0.049 0.000 0.867 127 L CB -0.021 42.095 42.059 0.095 0.000 1.244 127 L HN 0.784 nan 8.230 nan 0.000 0.433 128 K N 0.000 120.409 120.400 0.015 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.298 56.287 0.018 0.000 0.838 128 K CB 0.000 32.511 32.500 0.018 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543