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 1etj_1_B DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL EKGTLTLK 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 0.000 177.540 177.584 -0.074 0.000 1.274 1 A CA 0.000 51.988 52.037 -0.082 0.000 0.836 1 A CB 0.000 18.931 19.000 -0.115 0.000 0.831 2 E N 0.452 120.600 120.200 -0.088 0.000 2.105 2 E HA 0.425 4.733 4.350 -0.070 0.000 0.285 2 E C -0.317 176.203 176.600 -0.133 0.000 1.055 2 E CA 0.185 56.541 56.400 -0.074 0.000 0.843 2 E CB -0.074 29.587 29.700 -0.066 0.000 1.067 2 E HN 1.083 nan 8.360 nan 0.000 0.398 3 c N 3.285 121.817 118.600 -0.114 0.000 4.185 3 c HA -0.187 4.341 4.570 -0.070 0.000 0.297 3 c C 0.393 174.019 174.090 -0.773 0.000 1.463 3 c CA 0.893 57.061 56.329 -0.268 0.000 2.032 3 c CB -3.459 38.955 42.510 -0.161 0.000 1.282 3 c HN 0.692 nan 8.230 nan 0.000 0.770 4 S N -2.303 112.996 115.700 -0.669 0.000 2.595 4 S HA 0.878 5.306 4.470 -0.070 0.000 0.281 4 S C -1.023 173.260 174.600 -0.528 0.000 1.117 4 S CA -0.504 57.252 58.200 -0.740 0.000 0.873 4 S CB 2.501 65.442 63.200 -0.431 0.000 1.108 4 S HN 1.124 nan 8.310 nan 0.000 0.477 5 V N 0.638 120.271 119.914 -0.468 0.000 3.049 5 V HA 0.627 4.705 4.120 -0.070 0.000 0.309 5 V C -2.072 173.862 176.094 -0.267 0.000 1.148 5 V CA -0.633 61.516 62.300 -0.252 0.000 0.990 5 V CB 2.455 34.220 31.823 -0.097 0.000 1.039 5 V HN 1.093 nan 8.190 nan 0.000 0.430 6 D N 3.997 124.283 120.400 -0.190 0.000 2.362 6 D HA 0.678 5.275 4.640 -0.070 0.000 0.247 6 D C -0.831 175.382 176.300 -0.145 0.000 1.050 6 D CA 0.057 53.958 54.000 -0.165 0.000 0.839 6 D CB 2.412 43.146 40.800 -0.110 0.000 1.283 6 D HN 0.613 nan 8.370 nan 0.000 0.477 7 I N 0.812 121.292 120.570 -0.149 0.000 2.686 7 I HA 0.317 4.445 4.170 -0.070 0.000 0.295 7 I C -1.504 174.599 176.117 -0.024 0.000 1.114 7 I CA -0.545 60.689 61.300 -0.111 0.000 1.038 7 I CB 1.621 39.474 38.000 -0.244 0.000 1.238 7 I HN 0.230 nan 8.210 nan 0.000 0.420 8 Q N 4.564 124.390 119.800 0.043 0.000 2.274 8 Q HA 0.629 4.926 4.340 -0.070 0.000 0.260 8 Q C -0.479 175.609 176.000 0.147 0.000 0.974 8 Q CA -0.807 55.042 55.803 0.078 0.000 0.876 8 Q CB 2.177 30.950 28.738 0.058 0.000 1.297 8 Q HN 0.794 nan 8.270 nan 0.000 0.446 9 G N 2.073 110.908 108.800 0.058 0.000 2.502 9 G HA2 0.416 4.334 3.960 -0.070 0.000 0.311 9 G HA3 0.416 4.334 3.960 -0.070 0.000 0.311 9 G C -0.768 173.906 174.900 -0.376 0.000 1.270 9 G CA -0.455 44.473 45.100 -0.287 0.000 0.948 9 G HN 0.636 nan 8.290 nan 0.000 0.487 10 N N 0.710 119.252 118.700 -0.263 0.000 2.741 10 N HA 0.305 5.003 4.740 -0.070 0.000 0.310 10 N C 0.129 175.666 175.510 0.045 0.000 1.295 10 N CA -1.047 51.968 53.050 -0.059 0.000 0.893 10 N CB 0.940 39.426 38.487 -0.002 0.000 1.247 10 N HN 0.095 nan 8.380 nan 0.000 0.596 11 D N -1.014 119.459 120.400 0.122 0.000 2.378 11 D HA -0.054 4.543 4.640 -0.070 0.000 0.222 11 D C 0.354 176.662 176.300 0.013 0.000 0.980 11 D CA 0.968 55.030 54.000 0.103 0.000 0.907 11 D CB -0.073 40.783 40.800 0.093 0.000 0.899 11 D HN 0.465 nan 8.370 nan 0.000 0.527 12 Q N -0.245 119.543 119.800 -0.021 0.000 2.282 12 Q HA 0.225 4.522 4.340 -0.070 0.000 0.205 12 Q C 0.583 176.514 176.000 -0.116 0.000 0.915 12 Q CA -0.228 55.543 55.803 -0.053 0.000 0.949 12 Q CB -0.258 28.456 28.738 -0.040 0.000 1.035 12 Q HN 0.179 nan 8.270 nan 0.000 0.484 13 M N 0.130 119.629 119.600 -0.168 0.000 2.298 13 M HA -0.355 4.083 4.480 -0.070 0.000 0.196 13 M C -1.485 174.614 176.300 -0.335 0.000 0.531 13 M CA 0.635 55.734 55.300 -0.336 0.000 0.459 13 M CB -0.716 31.643 32.600 -0.401 0.000 1.279 13 M HN 0.279 nan 8.290 nan 0.000 0.915 14 Q N 0.039 119.648 119.800 -0.319 0.000 2.587 14 Q HA 0.820 5.118 4.340 -0.070 0.000 0.293 14 Q C -1.345 174.479 176.000 -0.292 0.000 1.083 14 Q CA -0.870 54.778 55.803 -0.259 0.000 0.792 14 Q CB 1.758 30.435 28.738 -0.102 0.000 1.484 14 Q HN 0.343 nan 8.270 nan 0.000 0.446 15 F N 1.611 121.501 119.950 -0.100 0.000 2.540 15 F HA 0.251 4.735 4.527 -0.071 0.000 0.317 15 F C 0.567 176.383 175.800 0.027 0.000 1.104 15 F CA -1.661 56.326 58.000 -0.023 0.000 0.913 15 F CB 1.479 40.546 39.000 0.110 0.000 1.170 15 F HN 0.580 nan 8.300 nan 0.000 0.450 16 N N 0.304 119.141 118.700 0.229 0.000 2.501 16 N HA -0.023 4.674 4.740 -0.070 0.000 0.195 16 N C -0.042 175.555 175.510 0.145 0.000 1.213 16 N CA 0.353 53.485 53.050 0.137 0.000 0.864 16 N CB 0.253 38.789 38.487 0.081 0.000 0.999 16 N HN 0.526 nan 8.380 nan 0.000 0.454 17 T N -0.330 114.355 114.554 0.219 0.000 2.889 17 T HA 0.347 4.655 4.350 -0.070 0.000 0.315 17 T C -0.865 174.045 174.700 0.350 0.000 1.291 17 T CA -0.706 61.532 62.100 0.231 0.000 1.028 17 T CB 0.842 69.818 68.868 0.181 0.000 1.235 17 T HN 0.244 nan 8.240 nan 0.000 0.491 18 N N 1.462 120.323 118.700 0.268 0.000 2.177 18 N HA 0.552 5.249 4.740 -0.070 0.000 0.218 18 N C -0.359 175.305 175.510 0.257 0.000 1.182 18 N CA -0.135 53.032 53.050 0.195 0.000 0.882 18 N CB 1.172 39.709 38.487 0.083 0.000 1.052 18 N HN 0.721 nan 8.380 nan 0.000 0.519 19 A N 0.309 123.350 122.820 0.368 0.000 2.513 19 A HA 0.648 4.926 4.320 -0.070 0.000 0.296 19 A C -1.615 176.133 177.584 0.275 0.000 1.052 19 A CA -0.646 51.600 52.037 0.348 0.000 0.714 19 A CB 1.006 20.119 19.000 0.188 0.000 1.279 19 A HN 0.174 nan 8.150 nan 0.000 0.397 20 I N 1.890 122.612 120.570 0.254 0.000 2.436 20 I HA 0.411 4.538 4.170 -0.070 0.000 0.289 20 I C -0.299 175.856 176.117 0.064 0.000 1.010 20 I CA -0.368 60.991 61.300 0.099 0.000 1.098 20 I CB 2.492 40.488 38.000 -0.006 0.000 1.266 20 I HN 0.614 nan 8.210 nan 0.000 0.434 21 T N 5.650 120.221 114.554 0.029 0.000 2.771 21 T HA 0.448 4.755 4.350 -0.070 0.000 0.281 21 T C -0.262 174.378 174.700 -0.099 0.000 0.982 21 T CA -0.428 61.671 62.100 -0.003 0.000 0.978 21 T CB 1.675 70.562 68.868 0.032 0.000 0.930 21 T HN 0.148 nan 8.240 nan 0.000 0.447 22 V N 3.567 123.369 119.914 -0.187 0.000 2.417 22 V HA 0.301 4.379 4.120 -0.070 0.000 0.291 22 V C 0.043 176.060 176.094 -0.129 0.000 1.024 22 V CA -0.915 61.172 62.300 -0.356 0.000 0.861 22 V CB 1.755 33.236 31.823 -0.570 0.000 0.985 22 V HN 0.812 nan 8.190 nan 0.000 0.436 23 D N 3.592 123.967 120.400 -0.043 0.000 2.350 23 D HA 0.142 4.740 4.640 -0.070 0.000 0.249 23 D C 1.116 177.411 176.300 -0.009 0.000 1.119 23 D CA 0.029 54.027 54.000 -0.003 0.000 0.886 23 D CB 1.282 42.099 40.800 0.029 0.000 1.195 23 D HN 0.452 nan 8.370 nan 0.000 0.437 24 K N 1.221 121.620 120.400 -0.002 0.000 2.218 24 K HA -0.134 4.144 4.320 -0.070 0.000 0.205 24 K C 1.837 178.439 176.600 0.004 0.000 1.046 24 K CA 1.123 57.412 56.287 0.003 0.000 0.933 24 K CB 0.112 32.618 32.500 0.010 0.000 0.728 24 K HN 0.363 nan 8.250 nan 0.000 0.454 25 S N 0.544 116.248 115.700 0.007 0.000 2.383 25 S HA -0.125 4.303 4.470 -0.070 0.000 0.229 25 S C 1.177 175.779 174.600 0.003 0.000 1.030 25 S CA 0.654 58.857 58.200 0.005 0.000 1.002 25 S CB -0.323 62.880 63.200 0.006 0.000 0.829 25 S HN 0.303 nan 8.310 nan 0.000 0.467 26 c N 1.970 120.576 118.600 0.010 0.000 2.604 26 c HA 0.372 4.899 4.570 -0.070 0.000 0.396 26 c C 1.614 175.698 174.090 -0.011 0.000 1.282 26 c CA -0.649 55.683 56.329 0.005 0.000 2.292 26 c CB 0.660 43.197 42.510 0.044 0.000 2.633 26 c HN 0.362 nan 8.230 nan 0.000 0.620 27 K N -0.219 120.167 120.400 -0.024 0.000 2.308 27 K HA 0.129 4.407 4.320 -0.070 0.000 0.197 27 K C 0.415 176.983 176.600 -0.054 0.000 1.049 27 K CA 0.940 57.210 56.287 -0.028 0.000 0.991 27 K CB 0.115 32.601 32.500 -0.023 0.000 0.836 27 K HN 0.712 nan 8.250 nan 0.000 0.500 28 Q N -1.207 118.543 119.800 -0.084 0.000 2.456 28 Q HA 0.472 4.770 4.340 -0.070 0.000 0.283 28 Q C -1.543 174.345 176.000 -0.188 0.000 1.084 28 Q CA -0.877 54.833 55.803 -0.154 0.000 0.801 28 Q CB 2.366 31.020 28.738 -0.141 0.000 1.434 28 Q HN -0.043 nan 8.270 nan 0.000 0.419 29 F N 0.122 119.720 119.950 -0.586 0.000 2.565 29 F HA 0.540 5.020 4.527 -0.078 0.000 0.313 29 F C -0.990 174.481 175.800 -0.547 0.000 1.091 29 F CA -0.268 57.356 58.000 -0.625 0.000 0.915 29 F CB 2.273 40.717 39.000 -0.928 0.000 1.208 29 F HN 0.348 nan 8.300 nan 0.000 0.453 30 T N 4.921 118.962 114.554 -0.855 0.000 2.809 30 T HA 0.563 4.870 4.350 -0.070 0.000 0.284 30 T C -1.095 173.254 174.700 -0.585 0.000 0.992 30 T CA -0.547 61.228 62.100 -0.542 0.000 0.957 30 T CB 1.369 69.983 68.868 -0.422 0.000 0.942 30 T HN 0.310 nan 8.240 nan 0.000 0.439 31 V N 4.883 124.531 119.914 -0.443 0.000 2.398 31 V HA 0.447 4.525 4.120 -0.070 0.000 0.286 31 V C -0.126 175.728 176.094 -0.401 0.000 1.026 31 V CA -1.029 60.930 62.300 -0.569 0.000 0.868 31 V CB 1.342 32.540 31.823 -1.042 0.000 0.982 31 V HN 0.780 nan 8.190 nan 0.000 0.443 32 N N 4.491 122.985 118.700 -0.343 0.000 2.417 32 N HA 0.578 5.276 4.740 -0.070 0.000 0.274 32 N C -1.066 174.337 175.510 -0.177 0.000 0.987 32 N CA -0.386 52.536 53.050 -0.214 0.000 0.912 32 N CB 2.800 41.180 38.487 -0.178 0.000 1.177 32 N HN 0.552 nan 8.380 nan 0.000 0.490 33 L N 1.718 122.886 121.223 -0.091 0.000 2.365 33 L HA 0.565 4.863 4.340 -0.070 0.000 0.273 33 L C -0.273 176.627 176.870 0.049 0.000 1.000 33 L CA -0.285 54.545 54.840 -0.017 0.000 0.819 33 L CB 1.539 43.636 42.059 0.063 0.000 1.284 33 L HN 0.603 nan 8.230 nan 0.000 0.418 34 S N 1.946 117.694 115.700 0.079 0.000 2.632 34 S HA 0.587 5.015 4.470 -0.070 0.000 0.289 34 S C -1.093 173.628 174.600 0.202 0.000 1.115 34 S CA -0.688 57.583 58.200 0.119 0.000 0.889 34 S CB 1.614 64.856 63.200 0.071 0.000 1.116 34 S HN 0.750 nan 8.310 nan 0.000 0.486 35 H N 1.477 120.613 119.070 0.111 0.000 2.854 35 H HA 0.523 5.035 4.556 -0.074 0.000 0.275 35 H C -3.175 172.209 175.328 0.092 0.000 1.198 35 H CA -1.955 54.178 56.048 0.142 0.000 1.489 35 H CB 0.998 30.862 29.762 0.170 0.000 1.519 35 H HN 0.398 nan 8.280 nan 0.000 0.503 36 P HA 0.399 nan 4.420 nan 0.000 0.272 36 P C 0.391 177.851 177.300 0.266 0.000 1.223 36 P CA 0.687 63.908 63.100 0.201 0.000 0.784 36 P CB 1.168 32.939 31.700 0.118 0.000 0.923 37 G N 2.102 110.987 108.800 0.141 0.000 2.318 37 G HA2 -0.095 3.823 3.960 -0.070 0.000 0.367 37 G HA3 -0.095 3.823 3.960 -0.070 0.000 0.367 37 G C -0.498 174.421 174.900 0.032 0.000 1.260 37 G CA -0.339 44.825 45.100 0.108 0.000 1.055 37 G HN 0.482 nan 8.290 nan 0.000 0.484 38 N N -0.897 117.808 118.700 0.009 0.000 2.081 38 N HA 0.303 5.001 4.740 -0.070 0.000 0.230 38 N C -0.084 175.404 175.510 -0.036 0.000 1.351 38 N CA -0.300 52.738 53.050 -0.020 0.000 0.840 38 N CB 1.096 39.583 38.487 -0.001 0.000 1.189 38 N HN 0.416 nan 8.380 nan 0.000 0.503 39 L N 2.263 123.460 121.223 -0.044 0.000 2.325 39 L HA 0.568 4.866 4.340 -0.070 0.000 0.279 39 L C -2.117 174.695 176.870 -0.096 0.000 1.054 39 L CA -1.805 53.011 54.840 -0.039 0.000 0.804 39 L CB 1.189 43.248 42.059 -0.001 0.000 1.200 39 L HN -0.117 nan 8.230 nan 0.000 0.436 40 P HA 0.115 nan 4.420 nan 0.000 0.282 40 P C -0.041 177.238 177.300 -0.035 0.000 1.259 40 P CA -0.690 62.378 63.100 -0.053 0.000 0.826 40 P CB 1.365 33.059 31.700 -0.009 0.000 1.064 41 K N 2.024 122.414 120.400 -0.015 0.000 2.052 41 K HA -0.258 4.020 4.320 -0.070 0.000 0.215 41 K C 1.676 178.396 176.600 0.200 0.000 1.053 41 K CA 2.488 58.808 56.287 0.055 0.000 0.934 41 K CB -0.543 32.016 32.500 0.098 0.000 0.717 41 K HN 0.536 nan 8.250 nan 0.000 0.450 42 N N 0.184 119.013 118.700 0.214 0.000 2.348 42 N HA -0.141 4.557 4.740 -0.070 0.000 0.185 42 N C 1.624 177.369 175.510 0.392 0.000 1.019 42 N CA 1.484 54.715 53.050 0.302 0.000 0.880 42 N CB -0.196 38.391 38.487 0.167 0.000 0.965 42 N HN 0.142 nan 8.380 nan 0.000 0.437 43 V N -0.626 119.431 119.914 0.239 0.000 3.048 43 V HA 0.214 4.292 4.120 -0.070 0.000 0.241 43 V C 0.624 176.745 176.094 0.045 0.000 1.129 43 V CA 0.624 63.040 62.300 0.194 0.000 1.128 43 V CB -0.031 31.849 31.823 0.094 0.000 0.849 43 V HN 0.297 nan 8.190 nan 0.000 0.475 44 M N 0.704 120.193 119.600 -0.185 0.000 2.769 44 M HA 0.565 5.003 4.480 -0.070 0.000 0.309 44 M C -0.313 175.674 176.300 -0.521 0.000 1.427 44 M CA -0.260 54.808 55.300 -0.386 0.000 0.657 44 M CB 0.551 33.083 32.600 -0.114 0.000 1.947 44 M HN 0.098 nan 8.290 nan 0.000 0.396 45 G N 1.242 109.434 108.800 -1.014 0.000 2.451 45 G HA2 0.688 4.606 3.960 -0.070 0.000 0.303 45 G HA3 0.688 4.606 3.960 -0.070 0.000 0.303 45 G C -1.099 173.422 174.900 -0.631 0.000 1.166 45 G CA -0.205 44.560 45.100 -0.558 0.000 0.884 45 G HN 0.653 nan 8.290 nan 0.000 0.514 46 H N -0.119 119.019 119.070 0.113 0.000 2.895 46 H HA 0.463 4.975 4.556 -0.074 0.000 0.373 46 H C -0.515 174.974 175.328 0.267 0.000 1.174 46 H CA -0.793 55.355 56.048 0.166 0.000 1.144 46 H CB 2.528 32.362 29.762 0.120 0.000 1.793 46 H HN 0.707 nan 8.280 nan 0.000 0.551 47 N N -0.092 118.889 118.700 0.468 0.000 2.610 47 N HA 0.167 4.864 4.740 -0.070 0.000 0.264 47 N C -1.748 174.071 175.510 0.515 0.000 1.348 47 N CA -0.905 52.397 53.050 0.420 0.000 0.819 47 N CB 1.661 40.351 38.487 0.339 0.000 1.521 47 N HN 0.581 nan 8.380 nan 0.000 0.497 48 W N 1.378 122.815 121.300 0.228 0.000 2.475 48 W HA 0.737 5.343 4.660 -0.091 0.000 0.317 48 W C -1.612 174.928 176.519 0.035 0.000 1.046 48 W CA -0.437 56.986 57.345 0.130 0.000 1.215 48 W CB 1.093 30.547 29.460 -0.009 0.000 1.335 48 W HN 0.384 nan 8.180 nan 0.000 0.471 49 V N 7.325 126.920 119.914 -0.532 0.000 2.841 49 V HA 0.518 4.595 4.120 -0.070 0.000 0.310 49 V C -1.205 174.182 176.094 -1.179 0.000 1.090 49 V CA -1.071 60.840 62.300 -0.649 0.000 0.930 49 V CB 1.690 33.114 31.823 -0.665 0.000 1.014 49 V HN 0.423 nan 8.190 nan 0.000 0.425 50 L N 4.112 124.882 121.223 -0.756 0.000 2.365 50 L HA 0.981 5.279 4.340 -0.070 0.000 0.273 50 L C -0.141 176.634 176.870 -0.158 0.000 1.000 50 L CA 0.440 54.940 54.840 -0.566 0.000 0.819 50 L CB 2.122 43.842 42.059 -0.564 0.000 1.284 50 L HN 0.919 nan 8.230 nan 0.000 0.418 51 S N 0.443 116.211 115.700 0.113 0.000 2.688 51 S HA 0.684 5.112 4.470 -0.070 0.000 0.275 51 S C -0.396 174.384 174.600 0.300 0.000 1.175 51 S CA -0.289 58.041 58.200 0.216 0.000 0.818 51 S CB 0.798 64.151 63.200 0.256 0.000 1.157 51 S HN 0.899 nan 8.310 nan 0.000 0.482 52 T N -1.079 113.601 114.554 0.209 0.000 2.802 52 T HA 0.551 4.859 4.350 -0.070 0.000 0.305 52 T C 1.582 176.281 174.700 -0.001 0.000 1.053 52 T CA -0.188 61.923 62.100 0.019 0.000 1.058 52 T CB 0.227 69.060 68.868 -0.060 0.000 0.988 52 T HN 1.190 nan 8.240 nan 0.000 0.539 53 A N 1.552 124.324 122.820 -0.079 0.000 1.877 53 A HA 0.188 4.466 4.320 -0.070 0.000 0.216 53 A C 2.647 180.185 177.584 -0.077 0.000 1.186 53 A CA 1.615 53.613 52.037 -0.066 0.000 0.620 53 A CB -1.538 17.414 19.000 -0.080 0.000 0.822 53 A HN 1.307 nan 8.150 nan 0.000 0.443 54 A N -0.643 122.133 122.820 -0.074 0.000 2.186 54 A HA -0.144 4.134 4.320 -0.070 0.000 0.219 54 A C 1.579 179.132 177.584 -0.052 0.000 1.159 54 A CA 1.806 53.805 52.037 -0.063 0.000 0.680 54 A CB -0.406 18.561 19.000 -0.055 0.000 0.787 54 A HN 0.509 nan 8.150 nan 0.000 0.467 55 D N -1.242 119.136 120.400 -0.037 0.000 2.259 55 D HA -0.043 4.554 4.640 -0.070 0.000 0.216 55 D C 1.847 178.112 176.300 -0.058 0.000 0.961 55 D CA 0.851 54.840 54.000 -0.019 0.000 0.878 55 D CB -0.401 40.419 40.800 0.033 0.000 1.009 55 D HN 0.443 nan 8.370 nan 0.000 0.490 56 M N 0.953 120.481 119.600 -0.120 0.000 2.186 56 M HA -0.415 4.022 4.480 -0.070 0.000 0.249 56 M C 2.131 178.217 176.300 -0.356 0.000 1.081 56 M CA 1.961 57.036 55.300 -0.374 0.000 1.072 56 M CB -0.006 32.237 32.600 -0.596 0.000 1.318 56 M HN -0.082 nan 8.290 nan 0.000 0.405 57 Q N -0.393 119.271 119.800 -0.227 0.000 2.030 57 Q HA -0.114 4.184 4.340 -0.070 0.000 0.204 57 Q C 1.873 177.812 176.000 -0.100 0.000 0.986 57 Q CA 2.629 58.335 55.803 -0.162 0.000 0.843 57 Q CB -0.904 27.764 28.738 -0.116 0.000 0.904 57 Q HN 0.663 nan 8.270 nan 0.000 0.420 58 G N -0.650 108.111 108.800 -0.065 0.000 2.422 58 G HA2 -0.185 3.732 3.960 -0.070 0.000 0.218 58 G HA3 -0.185 3.732 3.960 -0.070 0.000 0.218 58 G C 1.420 176.318 174.900 -0.004 0.000 1.146 58 G CA 0.964 46.047 45.100 -0.028 0.000 0.769 58 G HN 0.311 nan 8.290 nan 0.000 0.547 59 V N 0.414 120.335 119.914 0.012 0.000 2.427 59 V HA -0.143 3.935 4.120 -0.070 0.000 0.248 59 V C 2.953 179.104 176.094 0.095 0.000 1.051 59 V CA 1.331 63.685 62.300 0.090 0.000 1.048 59 V CB -0.196 31.766 31.823 0.231 0.000 0.666 59 V HN 0.250 nan 8.190 nan 0.000 0.456 60 V N -0.255 119.667 119.914 0.014 0.000 2.323 60 V HA -0.223 3.855 4.120 -0.070 0.000 0.244 60 V C 2.579 178.681 176.094 0.014 0.000 1.041 60 V CA 2.552 64.862 62.300 0.017 0.000 1.025 60 V CB -0.818 30.943 31.823 -0.103 0.000 0.656 60 V HN 0.587 nan 8.190 nan 0.000 0.451 61 T N -0.289 114.258 114.554 -0.012 0.000 2.708 61 T HA -0.197 4.111 4.350 -0.070 0.000 0.266 61 T C 1.647 176.354 174.700 0.011 0.000 1.037 61 T CA 1.777 63.873 62.100 -0.007 0.000 1.146 61 T CB -0.384 68.472 68.868 -0.020 0.000 0.865 61 T HN 0.418 nan 8.240 nan 0.000 0.435 62 D N 0.610 121.019 120.400 0.015 0.000 2.219 62 D HA 0.017 4.615 4.640 -0.070 0.000 0.205 62 D C 2.268 178.588 176.300 0.034 0.000 0.970 62 D CA 0.886 54.897 54.000 0.018 0.000 0.851 62 D CB -0.636 40.172 40.800 0.014 0.000 0.943 62 D HN 0.478 nan 8.370 nan 0.000 0.488 63 G N 0.648 109.486 108.800 0.062 0.000 2.394 63 G HA2 -0.233 3.685 3.960 -0.070 0.000 0.215 63 G HA3 -0.233 3.685 3.960 -0.070 0.000 0.215 63 G C 1.562 176.563 174.900 0.168 0.000 1.165 63 G CA 0.615 45.776 45.100 0.102 0.000 0.784 63 G HN 0.213 nan 8.290 nan 0.000 0.535 64 M N 1.082 120.763 119.600 0.136 0.000 2.073 64 M HA -0.085 4.353 4.480 -0.070 0.000 0.258 64 M C 2.738 179.110 176.300 0.120 0.000 1.070 64 M CA 2.127 57.512 55.300 0.143 0.000 1.103 64 M CB -0.167 32.448 32.600 0.024 0.000 1.321 64 M HN 0.259 nan 8.290 nan 0.000 0.405 65 A N -0.625 122.224 122.820 0.047 0.000 2.024 65 A HA -0.136 4.142 4.320 -0.070 0.000 0.220 65 A C 2.065 179.636 177.584 -0.022 0.000 1.164 65 A CA 2.126 54.169 52.037 0.010 0.000 0.643 65 A CB -0.783 18.216 19.000 -0.001 0.000 0.806 65 A HN 0.674 nan 8.150 nan 0.000 0.451 66 S N -1.242 114.435 115.700 -0.039 0.000 2.371 66 S HA 0.381 4.809 4.470 -0.070 0.000 0.224 66 S C 1.231 175.703 174.600 -0.215 0.000 1.029 66 S CA 0.810 58.949 58.200 -0.101 0.000 0.978 66 S CB -0.524 62.621 63.200 -0.092 0.000 0.833 66 S HN 1.797 nan 8.310 nan 0.000 0.466 67 G N 0.685 109.242 108.800 -0.405 0.000 2.661 67 G HA2 -0.101 3.817 3.960 -0.070 0.000 0.685 67 G HA3 -0.101 3.817 3.960 -0.070 0.000 0.685 67 G C 0.089 174.307 174.900 -1.137 0.000 1.298 67 G CA -0.289 44.364 45.100 -0.745 0.000 0.855 67 G HN 0.265 nan 8.290 nan 0.000 0.560 68 L N 0.707 121.320 121.223 -1.016 0.000 2.010 68 L HA -0.123 4.175 4.340 -0.070 0.000 0.219 68 L C 2.877 179.577 176.870 -0.283 0.000 1.077 68 L CA 3.535 58.035 54.840 -0.566 0.000 0.773 68 L CB -0.698 41.245 42.059 -0.193 0.000 0.892 68 L HN 0.876 nan 8.230 nan 0.000 0.436 69 D N -1.400 118.874 120.400 -0.210 0.000 2.178 69 D HA -0.210 4.388 4.640 -0.070 0.000 0.201 69 D C 1.260 177.498 176.300 -0.104 0.000 0.980 69 D CA 1.201 55.132 54.000 -0.115 0.000 0.842 69 D CB -0.529 40.218 40.800 -0.088 0.000 0.948 69 D HN 0.298 nan 8.370 nan 0.000 0.472 70 K N 0.460 120.760 120.400 -0.167 0.000 2.520 70 K HA 0.045 4.323 4.320 -0.070 0.000 0.205 70 K C -0.244 176.291 176.600 -0.110 0.000 1.035 70 K CA -0.175 56.039 56.287 -0.121 0.000 1.188 70 K CB 0.030 32.452 32.500 -0.130 0.000 0.894 70 K HN -0.026 nan 8.250 nan 0.000 0.497 71 D N 0.282 120.625 120.400 -0.096 0.000 2.882 71 D HA -0.231 4.367 4.640 -0.070 0.000 0.229 71 D C -0.727 175.648 176.300 0.125 0.000 1.167 71 D CA 0.713 54.741 54.000 0.048 0.000 0.759 71 D CB -1.707 39.163 40.800 0.115 0.000 1.088 71 D HN 0.361 nan 8.370 nan 0.000 0.425 72 Y N -2.543 117.750 120.300 -0.012 0.000 3.168 72 Y HA -0.264 4.241 4.550 -0.074 0.000 0.207 72 Y C 0.433 176.321 175.900 -0.020 0.000 1.280 72 Y CA 0.545 58.621 58.100 -0.039 0.000 1.235 72 Y CB -1.404 37.019 38.460 -0.062 0.000 1.370 72 Y HN 0.318 nan 8.280 nan 0.000 0.537 73 L N 0.013 121.248 121.223 0.020 0.000 2.445 73 L HA 0.398 4.695 4.340 -0.070 0.000 0.262 73 L C -0.066 176.778 176.870 -0.043 0.000 0.974 73 L CA -1.187 53.642 54.840 -0.019 0.000 0.822 73 L CB 2.096 44.081 42.059 -0.123 0.000 1.339 73 L HN -0.015 nan 8.230 nan 0.000 0.409 74 K N 3.235 123.618 120.400 -0.029 0.000 2.322 74 K HA 0.318 4.596 4.320 -0.070 0.000 0.283 74 K C -2.412 174.167 176.600 -0.035 0.000 1.042 74 K CA -1.410 54.861 56.287 -0.026 0.000 0.958 74 K CB 1.142 33.637 32.500 -0.009 0.000 0.984 74 K HN 0.175 nan 8.250 nan 0.000 0.473 75 P HA 0.030 nan 4.420 nan 0.000 0.267 75 P C -0.881 176.417 177.300 -0.004 0.000 1.205 75 P CA 0.260 63.349 63.100 -0.018 0.000 0.765 75 P CB 0.434 32.128 31.700 -0.011 0.000 0.828 76 D N -0.536 119.868 120.400 0.007 0.000 3.039 76 D HA -0.199 4.398 4.640 -0.070 0.000 0.222 76 D C 0.100 176.413 176.300 0.022 0.000 1.179 76 D CA 1.130 55.146 54.000 0.027 0.000 0.880 76 D CB -1.105 39.712 40.800 0.028 0.000 1.115 76 D HN 0.528 nan 8.370 nan 0.000 0.416 77 D N 0.248 120.652 120.400 0.006 0.000 2.581 77 D HA 0.009 4.607 4.640 -0.070 0.000 0.238 77 D C 1.081 177.397 176.300 0.027 0.000 1.145 77 D CA 0.862 54.869 54.000 0.012 0.000 0.866 77 D CB 0.727 41.529 40.800 0.003 0.000 1.151 77 D HN 0.104 nan 8.370 nan 0.000 0.500 78 S N 3.661 119.379 115.700 0.030 0.000 2.547 78 S HA -0.103 4.325 4.470 -0.070 0.000 0.235 78 S C 1.510 176.137 174.600 0.045 0.000 0.980 78 S CA 0.450 58.672 58.200 0.038 0.000 0.941 78 S CB -0.028 63.191 63.200 0.032 0.000 0.763 78 S HN 0.566 nan 8.310 nan 0.000 0.532 79 R N 0.553 121.082 120.500 0.048 0.000 2.290 79 R HA 0.225 4.523 4.340 -0.070 0.000 0.197 79 R C -0.406 175.939 176.300 0.074 0.000 0.913 79 R CA 0.047 56.184 56.100 0.062 0.000 1.040 79 R CB 0.225 30.563 30.300 0.062 0.000 0.992 79 R HN 0.240 nan 8.270 nan 0.000 0.500 80 V N 2.194 122.144 119.914 0.060 0.000 2.389 80 V HA 0.079 4.157 4.120 -0.070 0.000 0.264 80 V C 1.402 177.520 176.094 0.040 0.000 1.049 80 V CA 0.042 62.371 62.300 0.047 0.000 0.932 80 V CB 1.035 32.881 31.823 0.040 0.000 1.011 80 V HN 0.223 nan 8.190 nan 0.000 0.475 81 I N 3.586 124.147 120.570 -0.015 0.000 2.493 81 I HA 0.116 4.243 4.170 -0.070 0.000 0.254 81 I C 1.098 177.178 176.117 -0.061 0.000 1.160 81 I CA 1.299 62.563 61.300 -0.059 0.000 1.445 81 I CB 0.040 37.937 38.000 -0.171 0.000 1.086 81 I HN 0.765 nan 8.210 nan 0.000 0.433 82 A N -0.344 122.453 122.820 -0.038 0.000 2.549 82 A HA 0.624 4.902 4.320 -0.070 0.000 0.291 82 A C -1.340 176.348 177.584 0.173 0.000 1.034 82 A CA -0.624 51.453 52.037 0.066 0.000 0.655 82 A CB 0.709 19.738 19.000 0.050 0.000 1.299 82 A HN 0.440 nan 8.150 nan 0.000 0.427 83 H N -1.687 117.466 119.070 0.139 0.000 3.014 83 H HA 0.820 5.409 4.556 0.055 0.000 0.337 83 H C -0.157 175.286 175.328 0.191 0.000 1.320 83 H CA -0.179 55.974 56.048 0.174 0.000 1.128 83 H CB 0.896 30.705 29.762 0.078 0.000 1.862 83 H HN 1.148 nan 8.280 nan 0.000 0.536 84 T N -1.130 113.560 114.554 0.225 0.000 2.893 84 T HA 0.504 4.812 4.350 -0.070 0.000 0.279 84 T C 0.069 174.917 174.700 0.247 0.000 0.991 84 T CA -1.157 61.028 62.100 0.141 0.000 0.950 84 T CB 1.001 69.986 68.868 0.194 0.000 1.223 84 T HN 0.487 nan 8.240 nan 0.000 0.585 85 K N -0.254 120.259 120.400 0.189 0.000 2.155 85 K HA 0.515 4.793 4.320 -0.070 0.000 0.237 85 K C -0.375 176.367 176.600 0.237 0.000 1.040 85 K CA -1.008 55.406 56.287 0.211 0.000 0.912 85 K CB 0.229 32.815 32.500 0.142 0.000 1.137 85 K HN 0.583 nan 8.250 nan 0.000 0.498 86 L N 1.810 123.168 121.223 0.225 0.000 2.289 86 L HA 0.453 4.750 4.340 -0.070 0.000 0.285 86 L C -0.453 176.540 176.870 0.204 0.000 1.049 86 L CA -0.169 54.822 54.840 0.253 0.000 0.804 86 L CB 0.324 42.561 42.059 0.296 0.000 1.195 86 L HN 0.557 nan 8.230 nan 0.000 0.428 87 I N 1.399 122.098 120.570 0.214 0.000 2.828 87 I HA 0.940 5.068 4.170 -0.070 0.000 0.302 87 I C 0.121 176.340 176.117 0.170 0.000 1.101 87 I CA -0.711 60.696 61.300 0.177 0.000 1.031 87 I CB 1.982 40.100 38.000 0.196 0.000 1.231 87 I HN 0.618 nan 8.210 nan 0.000 0.427 88 G N 1.735 110.555 108.800 0.034 0.000 2.552 88 G HA2 0.577 4.495 3.960 -0.070 0.000 0.324 88 G HA3 0.577 4.495 3.960 -0.070 0.000 0.324 88 G C -0.444 174.147 174.900 -0.514 0.000 1.217 88 G CA -0.690 44.297 45.100 -0.189 0.000 0.989 88 G HN 0.905 nan 8.290 nan 0.000 0.490 89 S N -1.352 113.812 115.700 -0.893 0.000 2.573 89 S HA 0.405 4.832 4.470 -0.070 0.000 0.277 89 S C 1.507 175.979 174.600 -0.214 0.000 1.346 89 S CA 0.625 58.413 58.200 -0.688 0.000 1.034 89 S CB 0.971 63.926 63.200 -0.408 0.000 0.879 89 S HN 2.393 nan 8.310 nan 0.000 0.528 90 G N 0.521 109.279 108.800 -0.070 0.000 2.234 90 G HA2 -0.240 3.678 3.960 -0.070 0.000 0.260 90 G HA3 -0.240 3.678 3.960 -0.070 0.000 0.260 90 G C -0.161 174.747 174.900 0.013 0.000 0.987 90 G CA 0.442 45.533 45.100 -0.015 0.000 0.625 90 G HN 0.808 nan 8.290 nan 0.000 0.532 91 E N -0.292 119.926 120.200 0.029 0.000 2.232 91 E HA 0.707 5.015 4.350 -0.070 0.000 0.265 91 E C -0.224 176.434 176.600 0.098 0.000 1.001 91 E CA -0.770 55.665 56.400 0.059 0.000 0.870 91 E CB 1.474 31.209 29.700 0.057 0.000 1.175 91 E HN 0.110 nan 8.360 nan 0.000 0.407 92 K N 0.918 121.361 120.400 0.072 0.000 2.508 92 K HA 0.455 4.733 4.320 -0.070 0.000 0.260 92 K C -2.042 174.589 176.600 0.050 0.000 0.949 92 K CA -0.424 55.899 56.287 0.060 0.000 0.834 92 K CB 2.004 34.523 32.500 0.031 0.000 1.365 92 K HN 0.462 nan 8.250 nan 0.000 0.437 93 D N 0.026 120.449 120.400 0.038 0.000 2.671 93 D HA 0.592 5.190 4.640 -0.070 0.000 0.273 93 D C -1.579 174.713 176.300 -0.013 0.000 1.264 93 D CA -0.305 53.709 54.000 0.024 0.000 0.788 93 D CB 1.693 42.528 40.800 0.058 0.000 1.324 93 D HN 0.428 nan 8.370 nan 0.000 0.424 94 S N -0.268 115.412 115.700 -0.035 0.000 2.618 94 S HA 0.793 5.220 4.470 -0.070 0.000 0.277 94 S C -1.751 172.806 174.600 -0.071 0.000 1.138 94 S CA -0.724 57.427 58.200 -0.082 0.000 0.844 94 S CB 1.987 65.127 63.200 -0.101 0.000 1.127 94 S HN 0.519 nan 8.310 nan 0.000 0.474 95 V N 1.660 121.519 119.914 -0.092 0.000 2.851 95 V HA 0.686 4.764 4.120 -0.070 0.000 0.307 95 V C -1.404 174.677 176.094 -0.022 0.000 1.129 95 V CA -0.120 62.160 62.300 -0.034 0.000 0.932 95 V CB 2.180 34.018 31.823 0.025 0.000 1.024 95 V HN 0.937 nan 8.190 nan 0.000 0.426 96 T N 7.837 122.391 114.554 -0.000 0.000 2.779 96 T HA 0.711 5.019 4.350 -0.070 0.000 0.280 96 T C -0.725 174.038 174.700 0.104 0.000 0.987 96 T CA -0.100 61.981 62.100 -0.031 0.000 0.966 96 T CB 0.784 69.602 68.868 -0.084 0.000 0.933 96 T HN 0.699 nan 8.240 nan 0.000 0.442 97 F N -0.293 119.662 119.950 0.009 0.000 2.598 97 F HA 0.791 5.255 4.527 -0.104 0.000 0.327 97 F C -0.525 175.297 175.800 0.036 0.000 1.057 97 F CA -1.607 56.413 58.000 0.033 0.000 0.957 97 F CB 0.712 39.751 39.000 0.066 0.000 1.278 97 F HN 0.183 nan 8.300 nan 0.000 0.484 98 D N 1.319 121.831 120.400 0.186 0.000 2.343 98 D HA 0.240 4.837 4.640 -0.070 0.000 0.255 98 D C 0.925 177.304 176.300 0.131 0.000 1.187 98 D CA 0.025 54.079 54.000 0.090 0.000 0.875 98 D CB 1.842 42.698 40.800 0.093 0.000 1.136 98 D HN 0.487 nan 8.370 nan 0.000 0.469 99 V N 2.439 122.363 119.914 0.016 0.000 2.970 99 V HA -0.178 3.900 4.120 -0.070 0.000 0.260 99 V C 1.990 178.117 176.094 0.056 0.000 1.100 99 V CA 1.484 63.802 62.300 0.031 0.000 1.122 99 V CB -0.415 31.383 31.823 -0.042 0.000 0.721 99 V HN 0.578 nan 8.190 nan 0.000 0.483 100 S N 0.343 116.074 115.700 0.052 0.000 2.419 100 S HA -0.246 4.182 4.470 -0.070 0.000 0.235 100 S C 1.750 176.389 174.600 0.066 0.000 1.019 100 S CA 1.193 59.423 58.200 0.051 0.000 0.982 100 S CB -0.372 62.853 63.200 0.043 0.000 0.789 100 S HN 0.641 nan 8.310 nan 0.000 0.490 101 K N 0.585 121.036 120.400 0.085 0.000 2.486 101 K HA 0.202 4.479 4.320 -0.070 0.000 0.194 101 K C -0.013 176.615 176.600 0.047 0.000 1.033 101 K CA 0.274 56.608 56.287 0.078 0.000 1.004 101 K CB -0.200 32.353 32.500 0.089 0.000 0.798 101 K HN 0.388 nan 8.250 nan 0.000 0.495 102 L N 1.757 122.992 121.223 0.020 0.000 2.289 102 L HA 0.269 4.567 4.340 -0.070 0.000 0.285 102 L C -0.147 176.787 176.870 0.107 0.000 1.049 102 L CA -0.644 54.166 54.840 -0.050 0.000 0.804 102 L CB 1.148 43.122 42.059 -0.143 0.000 1.195 102 L HN -0.044 nan 8.230 nan 0.000 0.428 103 K N 2.549 123.098 120.400 0.248 0.000 2.207 103 K HA 0.349 4.627 4.320 -0.070 0.000 0.255 103 K C -0.601 176.116 176.600 0.195 0.000 0.941 103 K CA -0.730 55.668 56.287 0.186 0.000 0.825 103 K CB 1.993 34.592 32.500 0.166 0.000 1.119 103 K HN 0.456 nan 8.250 nan 0.000 0.430 104 E N 1.417 121.687 120.200 0.116 0.000 2.373 104 E HA 0.213 4.520 4.350 -0.070 0.000 0.267 104 E C 0.535 177.176 176.600 0.068 0.000 1.032 104 E CA 1.603 58.059 56.400 0.093 0.000 0.889 104 E CB 0.592 30.328 29.700 0.060 0.000 0.984 104 E HN 0.803 nan 8.360 nan 0.000 0.425 105 G N 3.026 111.859 108.800 0.055 0.000 2.148 105 G HA2 -0.338 3.580 3.960 -0.070 0.000 0.254 105 G HA3 -0.338 3.580 3.960 -0.070 0.000 0.254 105 G C 0.109 174.992 174.900 -0.028 0.000 0.981 105 G CA 0.469 45.578 45.100 0.016 0.000 0.670 105 G HN 0.549 nan 8.290 nan 0.000 0.528 106 E N 0.103 120.270 120.200 -0.055 0.000 2.191 106 E HA 0.520 4.828 4.350 -0.070 0.000 0.274 106 E C 0.303 176.644 176.600 -0.432 0.000 0.948 106 E CA -0.648 55.588 56.400 -0.272 0.000 0.802 106 E CB 0.606 30.072 29.700 -0.391 0.000 1.137 106 E HN 0.399 nan 8.360 nan 0.000 0.397 107 Q N 2.667 122.234 119.800 -0.387 0.000 2.307 107 Q HA 0.189 4.487 4.340 -0.070 0.000 0.259 107 Q C -1.233 174.516 176.000 -0.418 0.000 0.998 107 Q CA 0.046 55.690 55.803 -0.265 0.000 0.923 107 Q CB 0.658 29.309 28.738 -0.144 0.000 1.196 107 Q HN 0.419 nan 8.270 nan 0.000 0.416 108 Y N 1.265 121.590 120.300 0.040 0.000 2.528 108 Y HA 0.515 5.027 4.550 -0.064 0.000 0.335 108 Y C 0.182 176.125 175.900 0.072 0.000 1.093 108 Y CA -0.878 57.252 58.100 0.050 0.000 1.134 108 Y CB 1.387 39.877 38.460 0.049 0.000 1.253 108 Y HN 0.405 nan 8.280 nan 0.000 0.478 109 M N 3.353 123.106 119.600 0.255 0.000 2.457 109 M HA 0.359 4.797 4.480 -0.070 0.000 0.300 109 M C -1.288 175.156 176.300 0.240 0.000 1.141 109 M CA -0.776 54.650 55.300 0.210 0.000 0.901 109 M CB 1.906 34.595 32.600 0.148 0.000 1.687 109 M HN 0.658 nan 8.290 nan 0.000 0.449 110 F N 2.117 122.062 119.950 -0.008 0.000 2.492 110 F HA 0.957 5.442 4.527 -0.069 0.000 0.327 110 F C -1.153 174.587 175.800 -0.101 0.000 1.079 110 F CA -1.014 56.695 58.000 -0.485 0.000 0.967 110 F CB 1.129 39.695 39.000 -0.723 0.000 1.169 110 F HN 0.515 nan 8.300 nan 0.000 0.472 111 F N 0.713 120.572 119.950 -0.152 0.000 2.807 111 F HA 0.560 5.054 4.527 -0.055 0.000 0.316 111 F C -1.610 174.321 175.800 0.217 0.000 1.162 111 F CA -1.943 56.090 58.000 0.056 0.000 0.910 111 F CB 0.360 39.331 39.000 -0.048 0.000 1.314 111 F HN 0.850 nan 8.300 nan 0.000 0.454 112 C N 1.558 121.107 119.300 0.416 0.000 2.341 112 C HA 0.625 5.043 4.460 -0.070 0.000 0.338 112 C C 1.497 176.694 174.990 0.345 0.000 1.257 112 C CA 0.650 59.868 59.018 0.334 0.000 1.883 112 C CB 0.698 28.570 27.740 0.219 0.000 2.334 112 C HN 1.063 nan 8.230 nan 0.000 0.524 113 T N 2.145 116.870 114.554 0.285 0.000 3.081 113 T HA 0.139 4.447 4.350 -0.070 0.000 0.250 113 T C 0.419 175.155 174.700 0.059 0.000 1.100 113 T CA -0.106 62.131 62.100 0.228 0.000 1.038 113 T CB -0.299 68.712 68.868 0.237 0.000 0.962 113 T HN 0.616 nan 8.240 nan 0.000 0.516 114 F N 3.978 123.787 119.950 -0.235 0.000 2.629 114 F HA 0.289 4.771 4.527 -0.076 0.000 0.369 114 F C -2.259 173.166 175.800 -0.626 0.000 1.125 114 F CA -2.173 55.396 58.000 -0.719 0.000 1.330 114 F CB 0.353 38.816 39.000 -0.895 0.000 1.071 114 F HN -0.025 nan 8.300 nan 0.000 0.595 115 P HA 0.133 nan 4.420 nan 0.000 0.261 115 P C 0.430 177.754 177.300 0.040 0.000 1.183 115 P CA 1.618 64.549 63.100 -0.281 0.000 0.761 115 P CB 0.382 31.867 31.700 -0.359 0.000 0.785 116 G N 2.310 111.150 108.800 0.066 0.000 2.284 116 G HA2 -0.365 3.553 3.960 -0.070 0.000 0.261 116 G HA3 -0.365 3.553 3.960 -0.070 0.000 0.261 116 G C 1.211 176.235 174.900 0.206 0.000 0.997 116 G CA 0.395 45.573 45.100 0.129 0.000 0.621 116 G HN 0.661 nan 8.290 nan 0.000 0.534 117 H N 1.206 120.301 119.070 0.042 0.000 2.353 117 H HA -0.095 4.418 4.556 -0.071 0.000 0.300 117 H C 2.999 178.299 175.328 -0.048 0.000 1.090 117 H CA 1.673 57.716 56.048 -0.007 0.000 1.327 117 H CB -0.055 29.722 29.762 0.025 0.000 1.383 117 H HN 0.677 nan 8.280 nan 0.000 0.508 118 S N 1.080 116.852 115.700 0.119 0.000 2.493 118 S HA -0.132 4.296 4.470 -0.070 0.000 0.243 118 S C 2.290 176.882 174.600 -0.013 0.000 0.991 118 S CA 0.609 58.840 58.200 0.051 0.000 0.957 118 S CB -0.315 62.903 63.200 0.029 0.000 0.756 118 S HN 0.464 nan 8.310 nan 0.000 0.521 119 A N 1.394 124.206 122.820 -0.014 0.000 1.986 119 A HA 0.044 4.322 4.320 -0.070 0.000 0.220 119 A C 2.151 179.708 177.584 -0.045 0.000 1.171 119 A CA 1.725 53.743 52.037 -0.031 0.000 0.640 119 A CB -0.448 18.538 19.000 -0.023 0.000 0.811 119 A HN 0.613 nan 8.150 nan 0.000 0.451 120 L N -2.565 118.621 121.223 -0.063 0.000 2.713 120 L HA 0.145 4.443 4.340 -0.070 0.000 0.223 120 L C 0.427 177.248 176.870 -0.082 0.000 1.040 120 L CA -0.113 54.684 54.840 -0.072 0.000 0.894 120 L CB 0.036 42.041 42.059 -0.091 0.000 1.361 120 L HN 0.152 nan 8.230 nan 0.000 0.490 121 E N 4.107 124.218 120.200 -0.148 0.000 2.323 121 E HA 0.033 4.341 4.350 -0.070 0.000 0.313 121 E C -0.439 176.187 176.600 0.042 0.000 1.236 121 E CA 0.150 56.405 56.400 -0.241 0.000 1.333 121 E CB -0.123 29.197 29.700 -0.634 0.000 1.138 121 E HN 0.151 nan 8.360 nan 0.000 0.492 122 K N -0.217 120.200 120.400 0.027 0.000 2.555 122 K HA 0.715 4.993 4.320 -0.070 0.000 0.279 122 K C -0.606 175.781 176.600 -0.354 0.000 0.986 122 K CA -0.846 55.388 56.287 -0.089 0.000 0.880 122 K CB 2.043 34.519 32.500 -0.041 0.000 1.474 122 K HN 0.195 nan 8.250 nan 0.000 0.433 123 G N -0.011 108.373 108.800 -0.693 0.000 2.548 123 G HA2 0.488 4.406 3.960 -0.070 0.000 0.301 123 G HA3 0.488 4.406 3.960 -0.070 0.000 0.301 123 G C -1.489 173.226 174.900 -0.308 0.000 1.349 123 G CA -0.462 44.280 45.100 -0.596 0.000 0.792 123 G HN 0.809 nan 8.290 nan 0.000 0.481 124 T N -1.463 113.126 114.554 0.058 0.000 2.925 124 T HA 0.719 5.026 4.350 -0.070 0.000 0.285 124 T C -0.562 174.374 174.700 0.393 0.000 1.021 124 T CA -0.622 61.597 62.100 0.198 0.000 1.042 124 T CB 2.094 71.039 68.868 0.129 0.000 1.037 124 T HN 0.892 nan 8.240 nan 0.000 0.481 125 L N 1.650 123.077 121.223 0.340 0.000 2.404 125 L HA 0.650 4.948 4.340 -0.070 0.000 0.272 125 L C -1.084 175.925 176.870 0.231 0.000 0.980 125 L CA -0.185 54.821 54.840 0.278 0.000 0.836 125 L CB 1.815 44.037 42.059 0.272 0.000 1.238 125 L HN 0.880 nan 8.230 nan 0.000 0.408 126 T N 5.451 120.094 114.554 0.147 0.000 2.848 126 T HA 0.371 4.679 4.350 -0.070 0.000 0.285 126 T C -0.912 173.826 174.700 0.063 0.000 0.995 126 T CA -0.486 61.694 62.100 0.133 0.000 0.970 126 T CB 1.908 70.840 68.868 0.107 0.000 0.976 126 T HN 0.431 nan 8.240 nan 0.000 0.441 127 L N 4.912 126.181 121.223 0.077 0.000 2.319 127 L HA 0.485 4.783 4.340 -0.070 0.000 0.280 127 L C 0.280 177.169 176.870 0.032 0.000 1.099 127 L CA -0.169 54.688 54.840 0.029 0.000 0.828 127 L CB 0.378 42.472 42.059 0.058 0.000 1.150 127 L HN 0.809 nan 8.230 nan 0.000 0.442 128 K N 0.000 120.408 120.400 0.013 0.000 2.780 128 K HA 0.000 4.278 4.320 -0.070 0.000 0.191 128 K CA 0.000 56.298 56.287 0.019 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