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 1jzj_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL 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 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.041 52.037 0.007 0.000 0.836 1 A CB 0.000 19.011 19.000 0.018 0.000 0.831 2 E N -0.342 119.865 120.200 0.012 0.000 2.216 2 E HA 0.489 4.839 4.350 -0.001 0.000 0.279 2 E C -0.622 175.991 176.600 0.021 0.000 0.997 2 E CA -0.325 56.068 56.400 -0.011 0.000 0.817 2 E CB 1.360 31.047 29.700 -0.020 0.000 1.096 2 E HN 0.596 nan 8.360 nan 0.000 0.393 3 c N 2.947 121.515 118.600 -0.054 0.000 2.469 3 c HA 0.360 4.929 4.570 -0.001 0.000 0.298 3 c C 0.156 173.944 174.090 -0.503 0.000 1.436 3 c CA -0.365 55.931 56.329 -0.056 0.000 1.783 3 c CB -1.572 40.909 42.510 -0.050 0.000 2.726 3 c HN 0.558 nan 8.230 nan 0.000 0.541 4 S N -0.817 114.545 115.700 -0.565 0.000 2.588 4 S HA 0.812 5.282 4.470 -0.001 0.000 0.269 4 S C -1.492 172.781 174.600 -0.544 0.000 1.157 4 S CA -0.600 57.105 58.200 -0.825 0.000 0.824 4 S CB 1.888 64.791 63.200 -0.495 0.000 1.126 4 S HN 0.351 nan 8.310 nan 0.000 0.464 5 V N 0.869 120.463 119.914 -0.534 0.000 2.924 5 V HA 0.539 4.658 4.120 -0.001 0.000 0.300 5 V C -2.179 173.730 176.094 -0.308 0.000 1.227 5 V CA -0.589 61.532 62.300 -0.298 0.000 0.954 5 V CB 2.200 33.928 31.823 -0.159 0.000 1.055 5 V HN 1.052 nan 8.190 nan 0.000 0.429 6 D N 6.063 126.338 120.400 -0.208 0.000 2.274 6 D HA 0.595 5.234 4.640 -0.001 0.000 0.239 6 D C -0.348 175.858 176.300 -0.157 0.000 1.104 6 D CA 0.350 54.244 54.000 -0.177 0.000 0.840 6 D CB 1.626 42.358 40.800 -0.112 0.000 1.100 6 D HN 0.508 nan 8.370 nan 0.000 0.477 7 I N 1.641 122.104 120.570 -0.179 0.000 2.569 7 I HA 0.252 4.422 4.170 -0.001 0.000 0.296 7 I C -0.001 176.126 176.117 0.017 0.000 1.028 7 I CA -0.819 60.406 61.300 -0.124 0.000 1.082 7 I CB 1.816 39.632 38.000 -0.307 0.000 1.264 7 I HN -0.016 nan 8.210 nan 0.000 0.429 8 Q N 3.400 123.267 119.800 0.112 0.000 2.337 8 Q HA 0.605 4.944 4.340 -0.001 0.000 0.266 8 Q C -0.311 175.825 176.000 0.227 0.000 1.023 8 Q CA -0.745 55.146 55.803 0.146 0.000 0.829 8 Q CB 2.672 31.466 28.738 0.092 0.000 1.306 8 Q HN 0.843 nan 8.270 nan 0.000 0.449 9 G N 2.175 111.043 108.800 0.113 0.000 2.605 9 G HA2 0.373 4.333 3.960 -0.001 0.000 0.304 9 G HA3 0.373 4.333 3.960 -0.001 0.000 0.304 9 G C -0.681 174.041 174.900 -0.296 0.000 1.333 9 G CA -0.475 44.513 45.100 -0.187 0.000 0.973 9 G HN 0.623 nan 8.290 nan 0.000 0.507 10 N N 0.733 119.305 118.700 -0.214 0.000 2.530 10 N HA 0.268 5.008 4.740 -0.001 0.000 0.283 10 N C 0.157 175.684 175.510 0.027 0.000 1.238 10 N CA -1.025 51.986 53.050 -0.065 0.000 0.971 10 N CB 1.031 39.522 38.487 0.008 0.000 1.195 10 N HN 0.091 nan 8.380 nan 0.000 0.583 11 D N -1.018 119.453 120.400 0.119 0.000 2.392 11 D HA -0.055 4.585 4.640 -0.001 0.000 0.228 11 D C 0.411 176.718 176.300 0.013 0.000 1.003 11 D CA 0.739 54.798 54.000 0.098 0.000 0.917 11 D CB 0.021 40.873 40.800 0.086 0.000 0.890 11 D HN 0.438 nan 8.370 nan 0.000 0.532 12 Q N -0.645 119.144 119.800 -0.018 0.000 2.280 12 Q HA 0.194 4.534 4.340 -0.001 0.000 0.201 12 Q C 0.708 176.644 176.000 -0.106 0.000 0.890 12 Q CA -0.376 55.399 55.803 -0.047 0.000 0.947 12 Q CB 0.182 28.901 28.738 -0.032 0.000 1.081 12 Q HN 0.279 nan 8.270 nan 0.000 0.502 13 M N 1.347 120.850 119.600 -0.162 0.000 2.298 13 M HA -0.214 4.265 4.480 -0.001 0.000 0.196 13 M C -1.253 174.852 176.300 -0.326 0.000 0.531 13 M CA 0.752 55.859 55.300 -0.322 0.000 0.459 13 M CB -0.490 31.919 32.600 -0.320 0.000 1.279 13 M HN 0.088 nan 8.290 nan 0.000 0.915 14 Q N 0.146 119.746 119.800 -0.334 0.000 2.315 14 Q HA 0.487 4.826 4.340 -0.001 0.000 0.273 14 Q C -1.190 174.684 176.000 -0.209 0.000 1.053 14 Q CA -0.504 55.166 55.803 -0.222 0.000 0.817 14 Q CB 1.820 30.510 28.738 -0.080 0.000 1.326 14 Q HN 0.245 nan 8.270 nan 0.000 0.423 15 F N 2.525 122.464 119.950 -0.019 0.000 2.394 15 F HA 0.151 4.677 4.527 -0.001 0.000 0.340 15 F C 1.556 177.399 175.800 0.071 0.000 1.105 15 F CA -0.941 57.093 58.000 0.057 0.000 1.124 15 F CB 0.774 39.916 39.000 0.237 0.000 1.145 15 F HN 0.474 nan 8.300 nan 0.000 0.505 16 N N 0.163 119.027 118.700 0.272 0.000 2.485 16 N HA -0.035 4.705 4.740 -0.001 0.000 0.199 16 N C -0.678 174.925 175.510 0.155 0.000 1.236 16 N CA 0.207 53.352 53.050 0.159 0.000 0.852 16 N CB -0.471 38.077 38.487 0.101 0.000 1.018 16 N HN 0.436 nan 8.380 nan 0.000 0.457 17 T N -0.700 113.993 114.554 0.232 0.000 3.041 17 T HA 0.321 4.671 4.350 -0.001 0.000 0.321 17 T C -0.065 174.871 174.700 0.394 0.000 1.184 17 T CA -0.839 61.396 62.100 0.226 0.000 1.050 17 T CB 1.625 70.568 68.868 0.125 0.000 1.159 17 T HN -0.024 nan 8.240 nan 0.000 0.469 18 N N 0.683 119.573 118.700 0.318 0.000 2.197 18 N HA 0.401 5.141 4.740 -0.001 0.000 0.201 18 N C -0.136 175.558 175.510 0.306 0.000 1.148 18 N CA 0.016 53.238 53.050 0.287 0.000 0.883 18 N CB 1.201 39.776 38.487 0.146 0.000 1.012 18 N HN 0.815 nan 8.380 nan 0.000 0.507 19 A N 0.754 123.788 122.820 0.357 0.000 2.465 19 A HA 0.661 4.981 4.320 -0.001 0.000 0.292 19 A C -1.089 176.657 177.584 0.270 0.000 1.041 19 A CA -0.497 51.732 52.037 0.320 0.000 0.718 19 A CB 1.102 20.208 19.000 0.176 0.000 1.266 19 A HN 0.031 nan 8.150 nan 0.000 0.403 20 I N 1.521 122.265 120.570 0.290 0.000 2.509 20 I HA 0.489 4.659 4.170 -0.001 0.000 0.293 20 I C -0.269 175.902 176.117 0.090 0.000 1.020 20 I CA -0.447 60.938 61.300 0.142 0.000 1.088 20 I CB 2.609 40.656 38.000 0.078 0.000 1.267 20 I HN 0.562 nan 8.210 nan 0.000 0.430 21 T N 5.243 119.817 114.554 0.033 0.000 2.786 21 T HA 0.430 4.779 4.350 -0.001 0.000 0.283 21 T C -0.365 174.268 174.700 -0.112 0.000 0.992 21 T CA -0.412 61.683 62.100 -0.009 0.000 0.954 21 T CB 1.606 70.488 68.868 0.023 0.000 0.934 21 T HN 0.159 nan 8.240 nan 0.000 0.440 22 V N 3.683 123.468 119.914 -0.215 0.000 2.370 22 V HA 0.281 4.401 4.120 -0.001 0.000 0.279 22 V C 0.275 176.282 176.094 -0.145 0.000 1.029 22 V CA -0.866 61.205 62.300 -0.382 0.000 0.870 22 V CB 1.521 32.979 31.823 -0.609 0.000 0.984 22 V HN 0.862 nan 8.190 nan 0.000 0.451 23 D N 3.442 123.804 120.400 -0.064 0.000 2.350 23 D HA 0.164 4.804 4.640 -0.001 0.000 0.249 23 D C 1.196 177.484 176.300 -0.020 0.000 1.119 23 D CA -0.193 53.797 54.000 -0.017 0.000 0.886 23 D CB 0.979 41.788 40.800 0.014 0.000 1.195 23 D HN 0.475 nan 8.370 nan 0.000 0.437 24 K N 1.167 121.562 120.400 -0.009 0.000 2.280 24 K HA -0.120 4.199 4.320 -0.001 0.000 0.202 24 K C 1.888 178.487 176.600 -0.002 0.000 1.047 24 K CA 0.991 57.276 56.287 -0.004 0.000 0.942 24 K CB -0.110 32.393 32.500 0.005 0.000 0.739 24 K HN 0.473 nan 8.250 nan 0.000 0.457 25 S N 0.485 116.186 115.700 0.001 0.000 2.474 25 S HA -0.072 4.398 4.470 -0.001 0.000 0.235 25 S C 1.093 175.692 174.600 -0.003 0.000 0.997 25 S CA 0.101 58.301 58.200 0.000 0.000 0.949 25 S CB -0.559 62.642 63.200 0.001 0.000 0.766 25 S HN 0.185 nan 8.310 nan 0.000 0.517 26 c N 2.732 121.332 118.600 -0.000 0.000 2.585 26 c HA 0.367 4.937 4.570 -0.001 0.000 0.406 26 c C 1.666 175.745 174.090 -0.018 0.000 1.312 26 c CA -0.651 55.677 56.329 -0.002 0.000 1.924 26 c CB 0.287 42.819 42.510 0.035 0.000 2.578 26 c HN 0.553 nan 8.230 nan 0.000 0.580 27 K N 0.849 121.233 120.400 -0.026 0.000 2.284 27 K HA 0.063 4.383 4.320 -0.001 0.000 0.198 27 K C 0.491 177.061 176.600 -0.050 0.000 1.048 27 K CA 0.783 57.055 56.287 -0.026 0.000 0.987 27 K CB 0.256 32.743 32.500 -0.020 0.000 0.800 27 K HN 0.717 nan 8.250 nan 0.000 0.486 28 Q N -0.462 119.289 119.800 -0.080 0.000 2.423 28 Q HA 0.405 4.744 4.340 -0.001 0.000 0.278 28 Q C -1.704 174.184 176.000 -0.187 0.000 1.097 28 Q CA -0.777 54.935 55.803 -0.151 0.000 0.809 28 Q CB 2.374 31.036 28.738 -0.126 0.000 1.391 28 Q HN -0.072 nan 8.270 nan 0.000 0.428 29 F N 0.216 119.787 119.950 -0.632 0.000 2.565 29 F HA 0.537 5.063 4.527 -0.001 0.000 0.313 29 F C -1.053 174.395 175.800 -0.587 0.000 1.091 29 F CA -0.235 57.370 58.000 -0.658 0.000 0.915 29 F CB 2.207 40.672 39.000 -0.892 0.000 1.208 29 F HN 0.349 nan 8.300 nan 0.000 0.453 30 T N 4.798 118.760 114.554 -0.988 0.000 2.841 30 T HA 0.614 4.964 4.350 -0.001 0.000 0.283 30 T C -1.260 172.967 174.700 -0.789 0.000 1.000 30 T CA -0.601 61.103 62.100 -0.661 0.000 0.977 30 T CB 1.737 70.331 68.868 -0.457 0.000 0.979 30 T HN 0.338 nan 8.240 nan 0.000 0.446 31 V N 4.355 123.940 119.914 -0.548 0.000 2.409 31 V HA 0.404 4.523 4.120 -0.001 0.000 0.291 31 V C -0.448 175.384 176.094 -0.437 0.000 1.020 31 V CA -1.023 60.890 62.300 -0.644 0.000 0.848 31 V CB 1.468 32.645 31.823 -1.078 0.000 0.990 31 V HN 0.784 nan 8.190 nan 0.000 0.430 32 N N 4.795 123.275 118.700 -0.367 0.000 2.527 32 N HA 0.367 5.107 4.740 -0.001 0.000 0.236 32 N C -0.792 174.610 175.510 -0.181 0.000 0.999 32 N CA -0.390 52.524 53.050 -0.227 0.000 0.935 32 N CB 2.127 40.503 38.487 -0.186 0.000 1.132 32 N HN 0.500 nan 8.380 nan 0.000 0.511 33 L N 2.286 123.439 121.223 -0.115 0.000 2.289 33 L HA 0.435 4.774 4.340 -0.001 0.000 0.285 33 L C 0.303 177.207 176.870 0.057 0.000 1.049 33 L CA -0.068 54.763 54.840 -0.015 0.000 0.804 33 L CB 0.909 43.011 42.059 0.072 0.000 1.195 33 L HN 0.513 nan 8.230 nan 0.000 0.428 34 S N 2.803 118.559 115.700 0.093 0.000 2.709 34 S HA 0.588 5.057 4.470 -0.001 0.000 0.302 34 S C -0.887 173.842 174.600 0.215 0.000 1.127 34 S CA -0.651 57.625 58.200 0.126 0.000 0.905 34 S CB 1.529 64.775 63.200 0.077 0.000 1.151 34 S HN 0.762 nan 8.310 nan 0.000 0.510 35 H N 1.723 120.853 119.070 0.099 0.000 2.808 35 H HA 0.492 5.047 4.556 -0.001 0.000 0.268 35 H C -3.070 172.302 175.328 0.074 0.000 1.306 35 H CA -1.937 54.183 56.048 0.120 0.000 1.565 35 H CB 1.126 30.957 29.762 0.115 0.000 1.632 35 H HN 0.487 nan 8.280 nan 0.000 0.525 36 P HA 0.392 nan 4.420 nan 0.000 0.272 36 P C 0.522 177.981 177.300 0.266 0.000 1.230 36 P CA 0.781 64.005 63.100 0.206 0.000 0.788 36 P CB 1.568 33.340 31.700 0.119 0.000 0.949 37 G N 1.291 110.167 108.800 0.128 0.000 2.318 37 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.367 37 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.367 37 G C -0.122 174.780 174.900 0.004 0.000 1.260 37 G CA 0.109 45.260 45.100 0.085 0.000 1.055 37 G HN 0.659 nan 8.290 nan 0.000 0.484 38 N N -1.279 117.405 118.700 -0.027 0.000 2.011 38 N HA 0.173 4.912 4.740 -0.001 0.000 0.228 38 N C -0.048 175.410 175.510 -0.087 0.000 1.378 38 N CA -0.427 52.589 53.050 -0.057 0.000 0.852 38 N CB 0.903 39.374 38.487 -0.026 0.000 1.111 38 N HN 0.373 nan 8.380 nan 0.000 0.497 39 L N 2.849 124.014 121.223 -0.096 0.000 2.416 39 L HA 0.388 4.728 4.340 -0.001 0.000 0.272 39 L C -2.115 174.651 176.870 -0.175 0.000 1.161 39 L CA -1.285 53.493 54.840 -0.103 0.000 0.845 39 L CB -0.032 41.987 42.059 -0.067 0.000 1.119 39 L HN -0.012 nan 8.230 nan 0.000 0.464 40 P HA 0.086 nan 4.420 nan 0.000 0.272 40 P C 0.276 177.510 177.300 -0.111 0.000 1.230 40 P CA -0.501 62.538 63.100 -0.101 0.000 0.788 40 P CB 0.561 32.237 31.700 -0.040 0.000 0.949 41 K N 2.373 122.732 120.400 -0.068 0.000 2.209 41 K HA -0.192 4.128 4.320 -0.001 0.000 0.204 41 K C 1.272 177.930 176.600 0.098 0.000 1.048 41 K CA 1.658 57.936 56.287 -0.015 0.000 0.940 41 K CB -0.344 32.184 32.500 0.046 0.000 0.729 41 K HN 0.408 nan 8.250 nan 0.000 0.451 42 N N 0.574 119.349 118.700 0.126 0.000 2.512 42 N HA -0.113 4.627 4.740 -0.001 0.000 0.183 42 N C 1.359 177.077 175.510 0.346 0.000 1.073 42 N CA 1.558 54.762 53.050 0.257 0.000 0.911 42 N CB 0.190 38.772 38.487 0.158 0.000 0.964 42 N HN 0.249 nan 8.380 nan 0.000 0.447 43 V N -5.472 114.516 119.914 0.124 0.000 3.497 43 V HA 0.444 4.564 4.120 -0.001 0.000 0.272 43 V C 0.952 176.879 176.094 -0.277 0.000 1.474 43 V CA -0.026 62.333 62.300 0.098 0.000 1.025 43 V CB 0.090 31.960 31.823 0.078 0.000 0.820 43 V HN 0.115 nan 8.190 nan 0.000 0.437 44 M N 2.283 121.608 119.600 -0.459 0.000 3.262 44 M HA 0.641 5.120 4.480 -0.001 0.000 0.450 44 M C 0.541 176.454 176.300 -0.646 0.000 1.524 44 M CA -0.384 54.617 55.300 -0.499 0.000 0.770 44 M CB 0.252 32.730 32.600 -0.204 0.000 1.459 44 M HN 0.359 nan 8.290 nan 0.000 0.517 45 G N 0.426 108.749 108.800 -0.794 0.000 2.491 45 G HA2 0.409 4.368 3.960 -0.001 0.000 0.242 45 G HA3 0.409 4.368 3.960 -0.001 0.000 0.242 45 G C -0.918 173.864 174.900 -0.196 0.000 1.266 45 G CA 0.022 44.941 45.100 -0.302 0.000 0.844 45 G HN 0.540 nan 8.290 nan 0.000 0.571 46 H N 0.423 119.624 119.070 0.219 0.000 2.806 46 H HA 0.410 4.965 4.556 -0.001 0.000 0.367 46 H C -0.249 175.265 175.328 0.309 0.000 1.136 46 H CA -0.961 55.224 56.048 0.227 0.000 1.178 46 H CB 2.226 32.025 29.762 0.062 0.000 1.718 46 H HN 0.703 nan 8.280 nan 0.000 0.540 47 N N 0.452 119.452 118.700 0.501 0.000 2.455 47 N HA 0.187 4.927 4.740 -0.001 0.000 0.278 47 N C -1.565 174.258 175.510 0.520 0.000 1.291 47 N CA -0.958 52.360 53.050 0.447 0.000 0.780 47 N CB 1.664 40.372 38.487 0.368 0.000 1.520 47 N HN 0.563 nan 8.380 nan 0.000 0.486 48 W N 1.711 123.150 121.300 0.232 0.000 2.318 48 W HA 0.668 5.328 4.660 -0.001 0.000 0.315 48 W C -1.658 174.864 176.519 0.004 0.000 1.033 48 W CA -0.535 56.875 57.345 0.108 0.000 1.275 48 W CB 0.888 30.329 29.460 -0.031 0.000 1.250 48 W HN 0.354 nan 8.180 nan 0.000 0.421 49 V N 7.739 127.280 119.914 -0.623 0.000 2.604 49 V HA 0.488 4.608 4.120 -0.001 0.000 0.305 49 V C -0.868 174.441 176.094 -1.309 0.000 1.043 49 V CA -1.087 60.753 62.300 -0.767 0.000 0.888 49 V CB 1.412 32.836 31.823 -0.664 0.000 0.995 49 V HN 0.398 nan 8.190 nan 0.000 0.429 50 L N 4.592 125.286 121.223 -0.881 0.000 2.346 50 L HA 0.943 5.282 4.340 -0.001 0.000 0.276 50 L C -0.027 176.671 176.870 -0.286 0.000 1.006 50 L CA 0.557 54.984 54.840 -0.688 0.000 0.817 50 L CB 1.926 43.583 42.059 -0.669 0.000 1.272 50 L HN 0.979 nan 8.230 nan 0.000 0.421 51 S N 0.897 116.573 115.700 -0.041 0.000 2.636 51 S HA 0.656 5.126 4.470 -0.001 0.000 0.268 51 S C -0.451 174.296 174.600 0.245 0.000 1.159 51 S CA -0.217 58.061 58.200 0.129 0.000 0.815 51 S CB 0.847 64.180 63.200 0.222 0.000 1.130 51 S HN 0.888 nan 8.310 nan 0.000 0.471 52 T N -0.967 113.711 114.554 0.208 0.000 2.813 52 T HA 0.618 4.967 4.350 -0.001 0.000 0.297 52 T C 1.657 176.384 174.700 0.044 0.000 1.036 52 T CA -0.184 61.985 62.100 0.114 0.000 1.044 52 T CB 0.455 69.341 68.868 0.030 0.000 0.993 52 T HN 1.426 nan 8.240 nan 0.000 0.535 53 A N 1.297 124.090 122.820 -0.045 0.000 1.933 53 A HA 0.164 4.484 4.320 -0.001 0.000 0.218 53 A C 2.643 180.192 177.584 -0.059 0.000 1.175 53 A CA 1.719 53.724 52.037 -0.053 0.000 0.628 53 A CB -1.515 17.434 19.000 -0.084 0.000 0.814 53 A HN 1.244 nan 8.150 nan 0.000 0.444 54 A N -0.348 122.439 122.820 -0.054 0.000 1.972 54 A HA -0.158 4.162 4.320 -0.001 0.000 0.219 54 A C 1.643 179.205 177.584 -0.038 0.000 1.169 54 A CA 1.845 53.854 52.037 -0.047 0.000 0.635 54 A CB -0.369 18.608 19.000 -0.039 0.000 0.810 54 A HN 0.443 nan 8.150 nan 0.000 0.446 55 D N -1.362 119.029 120.400 -0.015 0.000 2.354 55 D HA 0.025 4.664 4.640 -0.001 0.000 0.209 55 D C 1.729 178.012 176.300 -0.028 0.000 1.015 55 D CA 0.470 54.468 54.000 -0.003 0.000 0.867 55 D CB -0.145 40.679 40.800 0.039 0.000 0.933 55 D HN 0.535 nan 8.370 nan 0.000 0.520 56 M N 0.615 120.166 119.600 -0.081 0.000 2.110 56 M HA -0.351 4.129 4.480 -0.001 0.000 0.257 56 M C 2.200 178.273 176.300 -0.377 0.000 1.071 56 M CA 1.849 56.960 55.300 -0.314 0.000 1.096 56 M CB 0.034 32.362 32.600 -0.453 0.000 1.300 56 M HN -0.152 nan 8.290 nan 0.000 0.411 57 Q N -0.106 119.543 119.800 -0.253 0.000 2.112 57 Q HA -0.129 4.210 4.340 -0.001 0.000 0.206 57 Q C 1.828 177.748 176.000 -0.134 0.000 0.987 57 Q CA 2.577 58.261 55.803 -0.197 0.000 0.858 57 Q CB -0.896 27.761 28.738 -0.135 0.000 0.905 57 Q HN 0.686 nan 8.270 nan 0.000 0.420 58 G N -0.629 108.117 108.800 -0.090 0.000 2.418 58 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.217 58 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.217 58 G C 1.436 176.319 174.900 -0.028 0.000 1.158 58 G CA 0.948 46.019 45.100 -0.049 0.000 0.771 58 G HN 0.309 nan 8.290 nan 0.000 0.545 59 V N 0.459 120.364 119.914 -0.014 0.000 2.343 59 V HA -0.156 3.963 4.120 -0.001 0.000 0.247 59 V C 3.008 179.137 176.094 0.058 0.000 1.051 59 V CA 1.415 63.750 62.300 0.058 0.000 1.036 59 V CB -0.263 31.672 31.823 0.187 0.000 0.654 59 V HN 0.248 nan 8.190 nan 0.000 0.451 60 V N -0.206 119.685 119.914 -0.038 0.000 2.307 60 V HA -0.251 3.869 4.120 -0.001 0.000 0.245 60 V C 2.564 178.641 176.094 -0.028 0.000 1.045 60 V CA 2.610 64.885 62.300 -0.041 0.000 1.024 60 V CB -0.923 30.791 31.823 -0.182 0.000 0.651 60 V HN 0.604 nan 8.190 nan 0.000 0.449 61 T N -0.259 114.266 114.554 -0.047 0.000 2.674 61 T HA -0.189 4.161 4.350 -0.001 0.000 0.265 61 T C 1.651 176.345 174.700 -0.011 0.000 1.039 61 T CA 1.758 63.837 62.100 -0.035 0.000 1.150 61 T CB -0.396 68.448 68.868 -0.040 0.000 0.864 61 T HN 0.446 nan 8.240 nan 0.000 0.427 62 D N 0.708 121.108 120.400 -0.001 0.000 2.219 62 D HA 0.007 4.647 4.640 -0.001 0.000 0.205 62 D C 2.284 178.602 176.300 0.031 0.000 0.970 62 D CA 0.966 54.972 54.000 0.010 0.000 0.851 62 D CB -0.676 40.128 40.800 0.007 0.000 0.943 62 D HN 0.484 nan 8.370 nan 0.000 0.488 63 G N 0.770 109.602 108.800 0.052 0.000 2.394 63 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.215 63 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.215 63 G C 1.510 176.502 174.900 0.153 0.000 1.165 63 G CA 0.507 45.667 45.100 0.100 0.000 0.784 63 G HN 0.199 nan 8.290 nan 0.000 0.535 64 M N 1.154 120.799 119.600 0.075 0.000 2.106 64 M HA -0.053 4.427 4.480 -0.001 0.000 0.259 64 M C 2.529 178.896 176.300 0.111 0.000 1.068 64 M CA 1.883 57.201 55.300 0.030 0.000 1.100 64 M CB -0.139 32.421 32.600 -0.066 0.000 1.351 64 M HN 0.266 nan 8.290 nan 0.000 0.404 65 A N -0.969 121.887 122.820 0.060 0.000 2.206 65 A HA 0.001 4.321 4.320 -0.001 0.000 0.211 65 A C 1.956 179.558 177.584 0.029 0.000 1.158 65 A CA 1.316 53.376 52.037 0.037 0.000 0.761 65 A CB -0.467 18.539 19.000 0.011 0.000 0.801 65 A HN 0.604 nan 8.150 nan 0.000 0.473 66 S N -0.872 114.852 115.700 0.040 0.000 2.470 66 S HA 0.385 4.854 4.470 -0.001 0.000 0.225 66 S C 1.118 175.642 174.600 -0.127 0.000 1.006 66 S CA 0.738 58.922 58.200 -0.027 0.000 0.934 66 S CB -0.285 62.903 63.200 -0.021 0.000 0.778 66 S HN 1.656 nan 8.310 nan 0.000 0.517 67 G N 0.951 109.630 108.800 -0.201 0.000 2.730 67 G HA2 -0.140 3.820 3.960 -0.001 0.000 0.686 67 G HA3 -0.140 3.820 3.960 -0.001 0.000 0.686 67 G C 0.064 174.333 174.900 -1.052 0.000 1.343 67 G CA -0.264 44.559 45.100 -0.462 0.000 0.826 67 G HN 0.280 nan 8.290 nan 0.000 0.582 68 L N 0.449 121.078 121.223 -0.990 0.000 2.079 68 L HA 0.038 4.377 4.340 -0.001 0.000 0.210 68 L C 2.253 178.909 176.870 -0.356 0.000 1.081 68 L CA 3.043 57.439 54.840 -0.740 0.000 0.752 68 L CB -0.677 41.254 42.059 -0.215 0.000 0.896 68 L HN 0.826 nan 8.230 nan 0.000 0.433 69 D N -0.503 119.747 120.400 -0.251 0.000 2.182 69 D HA -0.195 4.444 4.640 -0.001 0.000 0.201 69 D C 1.328 177.557 176.300 -0.118 0.000 0.986 69 D CA 1.222 55.142 54.000 -0.135 0.000 0.847 69 D CB 0.088 40.827 40.800 -0.101 0.000 0.942 69 D HN 0.208 nan 8.370 nan 0.000 0.467 70 K N 0.481 120.779 120.400 -0.171 0.000 2.498 70 K HA 0.092 4.412 4.320 -0.001 0.000 0.207 70 K C -0.260 176.289 176.600 -0.086 0.000 1.033 70 K CA -0.079 56.144 56.287 -0.106 0.000 1.138 70 K CB 0.476 32.919 32.500 -0.095 0.000 0.860 70 K HN 0.023 nan 8.250 nan 0.000 0.490 71 D N 0.286 120.623 120.400 -0.105 0.000 2.911 71 D HA -0.220 4.420 4.640 -0.001 0.000 0.227 71 D C -0.741 175.629 176.300 0.116 0.000 1.164 71 D CA 0.649 54.666 54.000 0.028 0.000 0.782 71 D CB -1.676 39.196 40.800 0.119 0.000 1.094 71 D HN 0.315 nan 8.370 nan 0.000 0.425 72 Y N -2.676 117.637 120.300 0.022 0.000 3.305 72 Y HA -0.273 4.277 4.550 -0.000 0.000 0.212 72 Y C 0.403 176.308 175.900 0.009 0.000 1.248 72 Y CA 0.590 58.685 58.100 -0.008 0.000 1.359 72 Y CB -1.522 36.919 38.460 -0.032 0.000 1.407 72 Y HN 0.334 nan 8.280 nan 0.000 0.572 73 L N 0.284 121.550 121.223 0.072 0.000 2.410 73 L HA 0.347 4.686 4.340 -0.001 0.000 0.270 73 L C 0.228 177.089 176.870 -0.015 0.000 0.983 73 L CA -1.086 53.765 54.840 0.018 0.000 0.822 73 L CB 2.048 44.063 42.059 -0.072 0.000 1.285 73 L HN 0.040 nan 8.230 nan 0.000 0.409 74 K N 4.673 125.069 120.400 -0.007 0.000 2.412 74 K HA 0.197 4.517 4.320 -0.001 0.000 0.284 74 K C -2.259 174.323 176.600 -0.030 0.000 1.046 74 K CA -1.242 55.037 56.287 -0.013 0.000 0.999 74 K CB 0.668 33.166 32.500 -0.003 0.000 0.941 74 K HN 0.172 nan 8.250 nan 0.000 0.474 75 P HA -0.094 nan 4.420 nan 0.000 0.260 75 P C -0.735 176.554 177.300 -0.019 0.000 1.172 75 P CA 0.842 63.927 63.100 -0.025 0.000 0.760 75 P CB 0.320 32.010 31.700 -0.017 0.000 0.773 76 D N 0.606 120.996 120.400 -0.018 0.000 2.911 76 D HA -0.208 4.432 4.640 -0.001 0.000 0.227 76 D C -0.308 175.987 176.300 -0.008 0.000 1.164 76 D CA 0.577 54.573 54.000 -0.006 0.000 0.782 76 D CB -1.025 39.777 40.800 0.003 0.000 1.094 76 D HN 0.321 nan 8.370 nan 0.000 0.425 77 D N -0.555 119.833 120.400 -0.020 0.000 2.349 77 D HA 0.065 4.704 4.640 -0.001 0.000 0.266 77 D C 1.343 177.642 176.300 -0.002 0.000 1.293 77 D CA 0.773 54.766 54.000 -0.011 0.000 0.926 77 D CB 0.579 41.370 40.800 -0.015 0.000 1.090 77 D HN 0.287 nan 8.370 nan 0.000 0.502 78 S N 3.943 119.648 115.700 0.008 0.000 2.442 78 S HA -0.155 4.314 4.470 -0.001 0.000 0.236 78 S C 1.615 176.228 174.600 0.021 0.000 1.007 78 S CA 0.510 58.720 58.200 0.016 0.000 0.965 78 S CB 0.002 63.213 63.200 0.017 0.000 0.773 78 S HN 0.508 nan 8.310 nan 0.000 0.504 79 R N 0.679 121.192 120.500 0.022 0.000 2.235 79 R HA 0.165 4.505 4.340 -0.001 0.000 0.213 79 R C -0.066 176.255 176.300 0.035 0.000 1.059 79 R CA 0.381 56.502 56.100 0.035 0.000 0.997 79 R CB -0.316 30.008 30.300 0.040 0.000 0.884 79 R HN 0.286 nan 8.270 nan 0.000 0.462 80 V N 2.199 122.123 119.914 0.016 0.000 2.415 80 V HA 0.003 4.122 4.120 -0.001 0.000 0.267 80 V C 1.505 177.592 176.094 -0.012 0.000 1.042 80 V CA 0.294 62.590 62.300 -0.007 0.000 1.000 80 V CB 0.852 32.653 31.823 -0.036 0.000 1.015 80 V HN 0.208 nan 8.190 nan 0.000 0.478 81 I N 3.667 124.198 120.570 -0.064 0.000 2.333 81 I HA 0.153 4.323 4.170 -0.001 0.000 0.246 81 I C 1.108 177.146 176.117 -0.133 0.000 1.106 81 I CA 1.284 62.515 61.300 -0.115 0.000 1.411 81 I CB 0.086 37.952 38.000 -0.224 0.000 1.082 81 I HN 0.717 nan 8.210 nan 0.000 0.420 82 A N -0.240 122.492 122.820 -0.147 0.000 2.612 82 A HA 0.691 5.010 4.320 -0.001 0.000 0.293 82 A C -1.360 176.303 177.584 0.131 0.000 1.075 82 A CA -0.421 51.604 52.037 -0.019 0.000 0.680 82 A CB 1.042 19.916 19.000 -0.210 0.000 1.279 82 A HN 0.497 nan 8.150 nan 0.000 0.411 83 H N -1.643 117.493 119.070 0.110 0.000 3.068 83 H HA 0.739 5.295 4.556 -0.001 0.000 0.342 83 H C -0.406 175.041 175.328 0.198 0.000 1.284 83 H CA -0.126 56.008 56.048 0.143 0.000 1.181 83 H CB 0.928 30.720 29.762 0.049 0.000 1.898 83 H HN 0.926 nan 8.280 nan 0.000 0.540 84 T N -0.834 113.817 114.554 0.162 0.000 2.910 84 T HA 0.426 4.775 4.350 -0.001 0.000 0.279 84 T C 0.138 174.945 174.700 0.178 0.000 0.989 84 T CA -1.006 61.146 62.100 0.087 0.000 0.968 84 T CB 1.383 70.365 68.868 0.189 0.000 1.135 84 T HN 0.898 nan 8.240 nan 0.000 0.562 85 K N -0.133 120.357 120.400 0.150 0.000 2.117 85 K HA 0.528 4.848 4.320 -0.001 0.000 0.240 85 K C -0.547 176.194 176.600 0.236 0.000 1.031 85 K CA -1.006 55.403 56.287 0.204 0.000 0.909 85 K CB 0.410 32.992 32.500 0.137 0.000 1.097 85 K HN 0.453 nan 8.250 nan 0.000 0.492 86 L N 2.618 123.983 121.223 0.236 0.000 2.313 86 L HA 0.310 4.650 4.340 -0.001 0.000 0.282 86 L C -0.450 176.549 176.870 0.216 0.000 1.092 86 L CA -0.118 54.883 54.840 0.268 0.000 0.831 86 L CB 0.232 42.470 42.059 0.298 0.000 1.159 86 L HN 0.680 nan 8.230 nan 0.000 0.442 87 I N 1.841 122.552 120.570 0.234 0.000 2.797 87 I HA 0.942 5.112 4.170 -0.001 0.000 0.307 87 I C 0.316 176.529 176.117 0.159 0.000 1.033 87 I CA -0.678 60.731 61.300 0.182 0.000 1.071 87 I CB 1.848 39.964 38.000 0.193 0.000 1.255 87 I HN 0.596 nan 8.210 nan 0.000 0.445 88 G N 1.968 110.782 108.800 0.023 0.000 2.705 88 G HA2 0.470 4.429 3.960 -0.001 0.000 0.299 88 G HA3 0.470 4.429 3.960 -0.001 0.000 0.299 88 G C -0.772 173.863 174.900 -0.442 0.000 1.315 88 G CA -0.838 44.148 45.100 -0.190 0.000 1.045 88 G HN 0.688 nan 8.290 nan 0.000 0.517 89 S N -1.050 114.181 115.700 -0.781 0.000 2.558 89 S HA 0.381 4.850 4.470 -0.001 0.000 0.288 89 S C 1.502 175.977 174.600 -0.208 0.000 1.318 89 S CA 1.190 59.013 58.200 -0.628 0.000 1.056 89 S CB 0.760 63.706 63.200 -0.423 0.000 0.853 89 S HN 1.996 nan 8.310 nan 0.000 0.505 90 G N 2.088 110.842 108.800 -0.077 0.000 2.234 90 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.260 90 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.260 90 G C -0.076 174.827 174.900 0.004 0.000 0.987 90 G CA 0.338 45.425 45.100 -0.020 0.000 0.625 90 G HN 0.663 nan 8.290 nan 0.000 0.532 91 E N 0.216 120.423 120.200 0.013 0.000 2.280 91 E HA 0.670 5.020 4.350 -0.001 0.000 0.261 91 E C 0.004 176.645 176.600 0.068 0.000 1.088 91 E CA -0.403 56.019 56.400 0.037 0.000 0.915 91 E CB 0.870 30.593 29.700 0.038 0.000 1.141 91 E HN 0.291 nan 8.360 nan 0.000 0.433 92 K N 1.094 121.526 120.400 0.054 0.000 2.502 92 K HA 0.433 4.752 4.320 -0.001 0.000 0.257 92 K C -1.581 175.043 176.600 0.041 0.000 0.938 92 K CA -0.793 55.523 56.287 0.049 0.000 0.819 92 K CB 2.148 34.661 32.500 0.021 0.000 1.333 92 K HN 0.385 nan 8.250 nan 0.000 0.434 93 D N 0.135 120.556 120.400 0.036 0.000 2.886 93 D HA 0.331 4.971 4.640 -0.001 0.000 0.216 93 D C -1.550 174.741 176.300 -0.014 0.000 1.256 93 D CA -0.113 53.901 54.000 0.022 0.000 0.844 93 D CB 2.011 42.844 40.800 0.056 0.000 1.669 93 D HN 0.347 nan 8.370 nan 0.000 0.513 94 S N 0.793 116.468 115.700 -0.041 0.000 2.566 94 S HA 0.804 5.274 4.470 -0.001 0.000 0.298 94 S C -1.372 173.183 174.600 -0.074 0.000 1.083 94 S CA -0.750 57.398 58.200 -0.087 0.000 0.978 94 S CB 1.992 65.129 63.200 -0.107 0.000 1.073 94 S HN 0.391 nan 8.310 nan 0.000 0.491 95 V N 2.106 121.966 119.914 -0.090 0.000 2.760 95 V HA 0.718 4.837 4.120 -0.001 0.000 0.309 95 V C -1.143 174.942 176.094 -0.015 0.000 1.077 95 V CA -0.106 62.177 62.300 -0.029 0.000 0.910 95 V CB 2.277 34.122 31.823 0.036 0.000 1.008 95 V HN 0.929 nan 8.190 nan 0.000 0.424 96 T N 7.467 122.030 114.554 0.016 0.000 2.841 96 T HA 0.773 5.123 4.350 -0.001 0.000 0.283 96 T C -0.909 173.869 174.700 0.130 0.000 1.000 96 T CA -0.144 61.943 62.100 -0.022 0.000 0.977 96 T CB 1.106 69.924 68.868 -0.083 0.000 0.979 96 T HN 0.743 nan 8.240 nan 0.000 0.446 97 F N -0.237 119.733 119.950 0.034 0.000 2.629 97 F HA 0.722 5.249 4.527 -0.001 0.000 0.316 97 F C -0.725 175.109 175.800 0.056 0.000 1.081 97 F CA -1.439 56.594 58.000 0.055 0.000 0.954 97 F CB 0.969 40.023 39.000 0.090 0.000 1.337 97 F HN 0.277 nan 8.300 nan 0.000 0.474 98 D N 1.436 121.996 120.400 0.266 0.000 2.343 98 D HA 0.168 4.808 4.640 -0.001 0.000 0.255 98 D C 0.995 177.425 176.300 0.216 0.000 1.187 98 D CA -0.006 54.079 54.000 0.143 0.000 0.875 98 D CB 1.822 42.696 40.800 0.124 0.000 1.136 98 D HN 0.468 nan 8.370 nan 0.000 0.469 99 V N 3.290 123.239 119.914 0.058 0.000 2.913 99 V HA -0.192 3.928 4.120 -0.001 0.000 0.260 99 V C 2.268 178.407 176.094 0.074 0.000 1.098 99 V CA 1.739 64.080 62.300 0.069 0.000 1.121 99 V CB -0.744 31.061 31.823 -0.029 0.000 0.714 99 V HN 0.680 nan 8.190 nan 0.000 0.487 100 S N -0.143 115.597 115.700 0.067 0.000 2.547 100 S HA -0.107 4.362 4.470 -0.001 0.000 0.235 100 S C 1.579 176.217 174.600 0.064 0.000 0.980 100 S CA 0.744 58.978 58.200 0.056 0.000 0.941 100 S CB -0.428 62.800 63.200 0.047 0.000 0.763 100 S HN 0.654 nan 8.310 nan 0.000 0.532 101 K N 0.449 120.896 120.400 0.079 0.000 2.444 101 K HA 0.320 4.639 4.320 -0.001 0.000 0.193 101 K C -0.043 176.560 176.600 0.005 0.000 1.024 101 K CA 0.164 56.483 56.287 0.053 0.000 1.077 101 K CB -0.016 32.516 32.500 0.054 0.000 0.833 101 K HN 0.432 nan 8.250 nan 0.000 0.517 102 L N 1.125 122.345 121.223 -0.004 0.000 2.319 102 L HA 0.461 4.800 4.340 -0.001 0.000 0.267 102 L C -0.463 176.477 176.870 0.116 0.000 1.011 102 L CA -1.094 53.716 54.840 -0.049 0.000 0.818 102 L CB 1.755 43.692 42.059 -0.204 0.000 1.316 102 L HN -0.056 nan 8.230 nan 0.000 0.432 103 K N -0.151 120.403 120.400 0.256 0.000 2.509 103 K HA 0.542 4.862 4.320 -0.001 0.000 0.266 103 K C -1.264 175.449 176.600 0.188 0.000 0.987 103 K CA -0.971 55.421 56.287 0.176 0.000 0.868 103 K CB 2.166 34.750 32.500 0.139 0.000 1.421 103 K HN 0.437 nan 8.250 nan 0.000 0.444 104 E N -0.118 120.146 120.200 0.108 0.000 2.373 104 E HA 0.264 4.613 4.350 -0.001 0.000 0.263 104 E C 0.343 176.973 176.600 0.050 0.000 1.073 104 E CA 0.328 56.776 56.400 0.081 0.000 0.894 104 E CB 0.883 30.614 29.700 0.052 0.000 1.008 104 E HN 0.921 nan 8.360 nan 0.000 0.420 105 G N 1.844 110.659 108.800 0.025 0.000 2.136 105 G HA2 -0.304 3.655 3.960 -0.001 0.000 0.242 105 G HA3 -0.304 3.655 3.960 -0.001 0.000 0.242 105 G C 0.011 174.879 174.900 -0.054 0.000 0.989 105 G CA 0.535 45.630 45.100 -0.009 0.000 0.682 105 G HN 0.527 nan 8.290 nan 0.000 0.522 106 E N 0.011 120.148 120.200 -0.104 0.000 2.292 106 E HA 0.501 4.851 4.350 -0.001 0.000 0.272 106 E C -0.407 175.915 176.600 -0.463 0.000 0.881 106 E CA -0.859 55.371 56.400 -0.284 0.000 0.754 106 E CB 0.881 30.370 29.700 -0.353 0.000 1.201 106 E HN 0.125 nan 8.360 nan 0.000 0.425 107 Q N 2.757 122.309 119.800 -0.413 0.000 2.274 107 Q HA 0.262 4.601 4.340 -0.001 0.000 0.256 107 Q C -1.102 174.628 176.000 -0.450 0.000 0.927 107 Q CA -0.108 55.507 55.803 -0.313 0.000 0.939 107 Q CB 0.796 29.444 28.738 -0.150 0.000 1.201 107 Q HN 0.430 nan 8.270 nan 0.000 0.426 108 Y N 1.140 121.458 120.300 0.031 0.000 2.487 108 Y HA 0.526 5.075 4.550 -0.001 0.000 0.337 108 Y C 0.278 176.209 175.900 0.051 0.000 1.076 108 Y CA -0.886 57.236 58.100 0.037 0.000 1.115 108 Y CB 1.467 39.950 38.460 0.038 0.000 1.235 108 Y HN 0.386 nan 8.280 nan 0.000 0.468 109 M N 3.699 123.430 119.600 0.219 0.000 2.464 109 M HA 0.394 4.874 4.480 -0.001 0.000 0.308 109 M C -1.171 175.212 176.300 0.138 0.000 1.127 109 M CA -0.937 54.453 55.300 0.150 0.000 0.913 109 M CB 1.602 34.293 32.600 0.152 0.000 1.689 109 M HN 0.653 nan 8.290 nan 0.000 0.445 110 F N 1.861 121.784 119.950 -0.045 0.000 2.480 110 F HA 0.962 5.489 4.527 -0.000 0.000 0.329 110 F C -1.107 174.568 175.800 -0.207 0.000 1.091 110 F CA -1.031 56.623 58.000 -0.577 0.000 0.972 110 F CB 1.202 39.739 39.000 -0.772 0.000 1.150 110 F HN 0.539 nan 8.300 nan 0.000 0.467 111 F N 0.641 120.521 119.950 -0.118 0.000 2.817 111 F HA 0.599 5.126 4.527 -0.000 0.000 0.317 111 F C -1.529 174.432 175.800 0.268 0.000 1.168 111 F CA -1.944 56.134 58.000 0.130 0.000 0.911 111 F CB 0.464 39.464 39.000 0.001 0.000 1.337 111 F HN 0.836 nan 8.300 nan 0.000 0.464 112 C N 1.203 120.835 119.300 0.553 0.000 2.355 112 C HA 0.675 5.135 4.460 -0.001 0.000 0.332 112 C C 1.271 176.520 174.990 0.432 0.000 1.255 112 C CA 0.604 59.889 59.018 0.444 0.000 1.792 112 C CB 0.833 28.782 27.740 0.349 0.000 2.300 112 C HN 1.044 nan 8.230 nan 0.000 0.515 113 T N 1.787 116.557 114.554 0.360 0.000 3.069 113 T HA 0.182 4.532 4.350 -0.001 0.000 0.252 113 T C 0.223 174.960 174.700 0.061 0.000 1.053 113 T CA -0.190 62.064 62.100 0.257 0.000 0.964 113 T CB -0.347 68.680 68.868 0.265 0.000 1.005 113 T HN 0.625 nan 8.240 nan 0.000 0.532 114 F N 3.704 123.585 119.950 -0.116 0.000 2.572 114 F HA 0.328 4.855 4.527 -0.001 0.000 0.370 114 F C -2.287 173.141 175.800 -0.620 0.000 1.103 114 F CA -2.367 55.302 58.000 -0.552 0.000 1.286 114 F CB 0.343 38.972 39.000 -0.618 0.000 1.105 114 F HN -0.055 nan 8.300 nan 0.000 0.583 115 P HA -0.006 nan 4.420 nan 0.000 0.252 115 P C 0.501 177.697 177.300 -0.173 0.000 1.136 115 P CA 2.118 64.839 63.100 -0.632 0.000 0.778 115 P CB -0.196 31.023 31.700 -0.802 0.000 0.722 116 G N 2.582 111.349 108.800 -0.055 0.000 2.304 116 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.252 116 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.252 116 G C 1.175 176.194 174.900 0.199 0.000 1.014 116 G CA 0.463 45.609 45.100 0.076 0.000 0.619 116 G HN 0.641 nan 8.290 nan 0.000 0.525 117 H N 1.258 120.388 119.070 0.100 0.000 2.390 117 H HA -0.131 4.425 4.556 -0.001 0.000 0.298 117 H C 2.995 178.342 175.328 0.032 0.000 1.106 117 H CA 1.736 57.835 56.048 0.085 0.000 1.297 117 H CB -0.010 29.847 29.762 0.158 0.000 1.375 117 H HN 0.702 nan 8.280 nan 0.000 0.509 118 S N 0.930 116.734 115.700 0.174 0.000 2.465 118 S HA -0.157 4.313 4.470 -0.001 0.000 0.241 118 S C 2.313 176.925 174.600 0.020 0.000 1.000 118 S CA 0.688 58.944 58.200 0.094 0.000 0.964 118 S CB -0.275 62.929 63.200 0.008 0.000 0.763 118 S HN 0.474 nan 8.310 nan 0.000 0.512 119 A N 0.633 123.464 122.820 0.017 0.000 2.024 119 A HA 0.151 4.470 4.320 -0.001 0.000 0.220 119 A C 2.114 179.689 177.584 -0.016 0.000 1.164 119 A CA 1.541 53.573 52.037 -0.008 0.000 0.643 119 A CB -0.390 18.610 19.000 0.001 0.000 0.806 119 A HN 0.542 nan 8.150 nan 0.000 0.451 120 L N -2.409 118.803 121.223 -0.019 0.000 2.694 120 L HA 0.402 4.741 4.340 -0.001 0.000 0.228 120 L C 0.745 177.593 176.870 -0.037 0.000 1.048 120 L CA 0.471 55.288 54.840 -0.038 0.000 0.887 120 L CB 0.044 42.062 42.059 -0.068 0.000 1.265 120 L HN 0.258 nan 8.230 nan 0.000 0.492 121 M N 2.270 121.836 119.600 -0.057 0.000 2.974 121 M HA 0.251 4.731 4.480 -0.001 0.000 0.301 121 M C -0.600 175.830 176.300 0.217 0.000 1.409 121 M CA 0.228 55.489 55.300 -0.065 0.000 1.515 121 M CB -0.395 31.965 32.600 -0.399 0.000 1.163 121 M HN 0.061 nan 8.290 nan 0.000 0.520 122 K N 0.459 120.975 120.400 0.194 0.000 2.607 122 K HA 0.932 5.252 4.320 -0.001 0.000 0.287 122 K C -0.945 175.445 176.600 -0.349 0.000 0.996 122 K CA -1.130 55.151 56.287 -0.009 0.000 0.876 122 K CB 1.826 34.312 32.500 -0.023 0.000 1.496 122 K HN 0.401 nan 8.250 nan 0.000 0.415 123 G N 0.045 108.278 108.800 -0.945 0.000 2.495 123 G HA2 0.501 4.460 3.960 -0.001 0.000 0.294 123 G HA3 0.501 4.460 3.960 -0.001 0.000 0.294 123 G C -1.385 173.069 174.900 -0.743 0.000 1.397 123 G CA -0.427 44.105 45.100 -0.946 0.000 0.790 123 G HN 0.851 nan 8.290 nan 0.000 0.486 124 T N -1.827 112.643 114.554 -0.140 0.000 2.929 124 T HA 0.762 5.111 4.350 -0.001 0.000 0.284 124 T C -0.510 174.421 174.700 0.385 0.000 1.014 124 T CA -0.680 61.482 62.100 0.104 0.000 1.051 124 T CB 1.997 70.917 68.868 0.086 0.000 1.028 124 T HN 0.961 nan 8.240 nan 0.000 0.485 125 L N 1.345 122.778 121.223 0.349 0.000 2.436 125 L HA 0.705 5.045 4.340 -0.001 0.000 0.268 125 L C -1.114 175.927 176.870 0.285 0.000 0.974 125 L CA -0.236 54.804 54.840 0.335 0.000 0.826 125 L CB 2.211 44.489 42.059 0.365 0.000 1.291 125 L HN 0.967 nan 8.230 nan 0.000 0.406 126 T N 4.672 119.335 114.554 0.182 0.000 2.912 126 T HA 0.430 4.780 4.350 -0.001 0.000 0.299 126 T C -1.127 173.625 174.700 0.087 0.000 1.052 126 T CA -0.452 61.752 62.100 0.173 0.000 0.996 126 T CB 1.858 70.794 68.868 0.115 0.000 1.070 126 T HN 0.460 nan 8.240 nan 0.000 0.465 127 L N 3.365 124.655 121.223 0.112 0.000 2.265 127 L HA 0.661 5.000 4.340 -0.001 0.000 0.288 127 L C -0.347 176.547 176.870 0.039 0.000 1.058 127 L CA 0.473 55.337 54.840 0.041 0.000 0.809 127 L CB -0.142 41.958 42.059 0.068 0.000 1.179 127 L HN 0.605 nan 8.230 nan 0.000 0.429 128 K N 0.000 120.407 120.400 0.012 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 128 K CA 0.000 56.297 56.287 0.017 0.000 0.838 128 K CB 0.000 32.513 32.500 0.021 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543