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 1vlx_1_B 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 0.000 177.549 177.584 -0.058 0.000 1.274 1 A CA 0.000 51.997 52.037 -0.067 0.000 0.836 1 A CB 0.000 18.976 19.000 -0.040 0.000 0.831 2 E N -1.671 118.522 120.200 -0.011 0.000 4.277 2 E HA -0.336 4.014 4.350 0.000 0.000 0.189 2 E C 0.834 177.486 176.600 0.087 0.000 1.264 2 E CA 2.406 58.827 56.400 0.035 0.000 2.321 2 E CB -1.675 28.032 29.700 0.012 0.000 1.841 2 E HN 1.137 nan 8.360 nan 0.000 0.373 3 c N 1.809 120.390 118.600 -0.032 0.000 2.688 3 c HA 0.517 5.087 4.570 0.000 0.000 0.297 3 c C 0.264 173.991 174.090 -0.606 0.000 1.308 3 c CA 0.183 56.462 56.329 -0.082 0.000 1.726 3 c CB -1.286 41.189 42.510 -0.059 0.000 1.982 3 c HN 0.445 nan 8.230 nan 0.000 0.604 4 S N -1.171 114.096 115.700 -0.721 0.000 2.588 4 S HA 0.762 5.232 4.470 0.000 0.000 0.269 4 S C -1.469 172.743 174.600 -0.646 0.000 1.157 4 S CA -0.596 57.043 58.200 -0.935 0.000 0.824 4 S CB 1.822 64.719 63.200 -0.505 0.000 1.126 4 S HN 0.082 nan 8.310 nan 0.000 0.464 5 V N 0.840 120.415 119.914 -0.564 0.000 2.891 5 V HA 0.474 4.594 4.120 0.000 0.000 0.304 5 V C -1.922 173.967 176.094 -0.342 0.000 1.171 5 V CA -0.555 61.545 62.300 -0.334 0.000 0.943 5 V CB 2.077 33.776 31.823 -0.206 0.000 1.037 5 V HN 1.060 nan 8.190 nan 0.000 0.427 6 D N 5.645 125.888 120.400 -0.263 0.000 2.317 6 D HA 0.457 5.097 4.640 0.000 0.000 0.234 6 D C -0.569 175.572 176.300 -0.264 0.000 1.112 6 D CA 0.211 54.071 54.000 -0.233 0.000 0.840 6 D CB 2.222 42.931 40.800 -0.152 0.000 1.078 6 D HN 0.547 nan 8.370 nan 0.000 0.486 7 I N 1.377 121.752 120.570 -0.325 0.000 2.569 7 I HA 0.231 4.401 4.170 0.000 0.000 0.296 7 I C -1.193 174.829 176.117 -0.160 0.000 1.028 7 I CA -0.557 60.529 61.300 -0.357 0.000 1.082 7 I CB 1.668 39.190 38.000 -0.796 0.000 1.264 7 I HN 0.193 nan 8.210 nan 0.000 0.429 8 Q N 5.608 125.395 119.800 -0.021 0.000 2.375 8 Q HA 0.651 4.991 4.340 0.000 0.000 0.271 8 Q C -0.768 175.379 176.000 0.245 0.000 1.074 8 Q CA -1.077 54.786 55.803 0.101 0.000 0.808 8 Q CB 2.301 31.082 28.738 0.072 0.000 1.327 8 Q HN 0.794 nan 8.270 nan 0.000 0.441 9 G N 1.609 110.554 108.800 0.242 0.000 2.470 9 G HA2 0.468 4.428 3.960 0.000 0.000 0.320 9 G HA3 0.468 4.428 3.960 0.000 0.000 0.320 9 G C -0.650 174.258 174.900 0.014 0.000 1.245 9 G CA -0.480 44.638 45.100 0.029 0.000 0.935 9 G HN 0.664 nan 8.290 nan 0.000 0.476 10 N N 0.240 118.936 118.700 -0.007 0.000 2.681 10 N HA 0.296 5.036 4.740 0.000 0.000 0.311 10 N C 0.067 175.623 175.510 0.077 0.000 1.303 10 N CA -0.873 52.196 53.050 0.033 0.000 0.926 10 N CB 0.837 39.351 38.487 0.044 0.000 1.136 10 N HN 0.162 nan 8.380 nan 0.000 0.592 11 D N -1.222 119.241 120.400 0.106 0.000 2.349 11 D HA -0.002 4.638 4.640 0.000 0.000 0.224 11 D C 0.058 176.379 176.300 0.036 0.000 1.029 11 D CA 0.689 54.753 54.000 0.107 0.000 0.879 11 D CB -0.005 40.856 40.800 0.101 0.000 0.906 11 D HN 0.522 nan 8.370 nan 0.000 0.528 12 Q N -0.032 119.772 119.800 0.008 0.000 2.211 12 Q HA 0.223 4.563 4.340 0.000 0.000 0.231 12 Q C 0.255 176.201 176.000 -0.090 0.000 0.865 12 Q CA -0.292 55.492 55.803 -0.032 0.000 0.997 12 Q CB 0.266 28.991 28.738 -0.021 0.000 1.101 12 Q HN 0.114 nan 8.270 nan 0.000 0.468 13 M N 1.058 120.589 119.600 -0.116 0.000 2.249 13 M HA -0.298 4.182 4.480 0.000 0.000 0.198 13 M C -1.576 174.539 176.300 -0.309 0.000 0.394 13 M CA 1.006 56.139 55.300 -0.278 0.000 0.427 13 M CB -0.620 31.728 32.600 -0.419 0.000 1.307 13 M HN 0.259 nan 8.290 nan 0.000 0.924 14 Q N 0.161 119.797 119.800 -0.274 0.000 2.340 14 Q HA 0.537 4.877 4.340 0.000 0.000 0.276 14 Q C -1.163 174.718 176.000 -0.198 0.000 1.048 14 Q CA -0.842 54.823 55.803 -0.230 0.000 0.832 14 Q CB 1.759 30.445 28.738 -0.086 0.000 1.373 14 Q HN 0.267 nan 8.270 nan 0.000 0.409 15 F N 2.059 121.989 119.950 -0.035 0.000 2.370 15 F HA 0.137 4.664 4.527 -0.000 0.000 0.324 15 F C 1.680 177.500 175.800 0.033 0.000 1.116 15 F CA -0.788 57.225 58.000 0.020 0.000 1.123 15 F CB 0.609 39.723 39.000 0.191 0.000 1.238 15 F HN 0.589 nan 8.300 nan 0.000 0.536 16 N N -0.681 118.167 118.700 0.247 0.000 2.463 16 N HA -0.052 4.688 4.740 0.000 0.000 0.181 16 N C 0.229 175.811 175.510 0.119 0.000 1.078 16 N CA 0.483 53.607 53.050 0.124 0.000 0.902 16 N CB 0.212 38.736 38.487 0.062 0.000 0.970 16 N HN 0.516 nan 8.380 nan 0.000 0.451 17 T N -0.728 113.935 114.554 0.181 0.000 2.868 17 T HA 0.427 4.777 4.350 0.000 0.000 0.306 17 T C -1.238 173.694 174.700 0.387 0.000 1.224 17 T CA -0.731 61.487 62.100 0.197 0.000 1.012 17 T CB 1.056 69.989 68.868 0.109 0.000 1.221 17 T HN 0.089 nan 8.240 nan 0.000 0.499 18 N N 0.991 119.888 118.700 0.328 0.000 2.241 18 N HA 0.577 5.317 4.740 0.000 0.000 0.238 18 N C -0.793 174.879 175.510 0.271 0.000 1.244 18 N CA -0.334 52.887 53.050 0.285 0.000 0.880 18 N CB 1.550 40.116 38.487 0.132 0.000 1.179 18 N HN 0.730 nan 8.380 nan 0.000 0.513 19 A N 0.713 123.760 122.820 0.378 0.000 2.488 19 A HA 0.705 5.025 4.320 0.000 0.000 0.295 19 A C -1.496 176.267 177.584 0.298 0.000 1.045 19 A CA -0.421 51.807 52.037 0.319 0.000 0.703 19 A CB 1.140 20.244 19.000 0.174 0.000 1.271 19 A HN 0.102 nan 8.150 nan 0.000 0.400 20 I N 1.061 121.810 120.570 0.299 0.000 2.686 20 I HA 0.519 4.690 4.170 0.000 0.000 0.295 20 I C -0.455 175.720 176.117 0.097 0.000 1.114 20 I CA -0.429 60.964 61.300 0.155 0.000 1.038 20 I CB 2.911 40.974 38.000 0.105 0.000 1.238 20 I HN 0.582 nan 8.210 nan 0.000 0.420 21 T N 4.700 119.273 114.554 0.030 0.000 2.812 21 T HA 0.468 4.818 4.350 0.000 0.000 0.282 21 T C -0.662 173.958 174.700 -0.133 0.000 0.990 21 T CA -0.403 61.688 62.100 -0.016 0.000 0.960 21 T CB 1.857 70.739 68.868 0.023 0.000 0.948 21 T HN 0.160 nan 8.240 nan 0.000 0.438 22 V N 4.019 123.803 119.914 -0.218 0.000 2.328 22 V HA 0.281 4.401 4.120 0.000 0.000 0.278 22 V C 0.192 176.212 176.094 -0.123 0.000 1.021 22 V CA -0.934 61.154 62.300 -0.354 0.000 0.838 22 V CB 1.407 32.931 31.823 -0.498 0.000 0.999 22 V HN 0.808 nan 8.190 nan 0.000 0.447 23 D N 3.860 124.233 120.400 -0.045 0.000 2.424 23 D HA 0.087 4.727 4.640 0.000 0.000 0.244 23 D C 1.046 177.340 176.300 -0.009 0.000 1.134 23 D CA 0.077 54.075 54.000 -0.003 0.000 0.881 23 D CB 1.284 42.101 40.800 0.028 0.000 1.191 23 D HN 0.454 nan 8.370 nan 0.000 0.445 24 K N 0.891 121.290 120.400 -0.002 0.000 2.442 24 K HA -0.085 4.235 4.320 0.000 0.000 0.198 24 K C 1.606 178.209 176.600 0.005 0.000 1.042 24 K CA 0.775 57.062 56.287 0.001 0.000 0.958 24 K CB 0.079 32.584 32.500 0.009 0.000 0.766 24 K HN 0.387 nan 8.250 nan 0.000 0.474 25 S N -0.400 115.305 115.700 0.008 0.000 2.607 25 S HA 0.018 4.488 4.470 0.000 0.000 0.224 25 S C 0.578 175.183 174.600 0.008 0.000 0.969 25 S CA -0.477 57.728 58.200 0.008 0.000 0.927 25 S CB -0.509 62.697 63.200 0.009 0.000 0.772 25 S HN 0.107 nan 8.310 nan 0.000 0.533 26 c N 1.933 120.541 118.600 0.012 0.000 2.401 26 c HA 0.476 5.047 4.570 0.000 0.000 0.365 26 c C 1.592 175.679 174.090 -0.005 0.000 1.250 26 c CA -0.768 55.569 56.329 0.014 0.000 2.131 26 c CB 1.226 43.772 42.510 0.060 0.000 2.445 26 c HN 0.561 nan 8.230 nan 0.000 0.550 27 K N 0.522 120.912 120.400 -0.017 0.000 2.128 27 K HA 0.033 4.353 4.320 0.000 0.000 0.202 27 K C 0.456 177.031 176.600 -0.042 0.000 1.050 27 K CA 1.001 57.276 56.287 -0.021 0.000 0.966 27 K CB 0.148 32.636 32.500 -0.020 0.000 0.759 27 K HN 0.706 nan 8.250 nan 0.000 0.454 28 Q N -0.730 119.028 119.800 -0.071 0.000 2.458 28 Q HA 0.440 4.780 4.340 0.000 0.000 0.282 28 Q C -1.531 174.363 176.000 -0.176 0.000 1.106 28 Q CA -0.876 54.841 55.803 -0.145 0.000 0.814 28 Q CB 2.263 30.925 28.738 -0.127 0.000 1.425 28 Q HN -0.052 nan 8.270 nan 0.000 0.437 29 F N 0.228 119.791 119.950 -0.646 0.000 2.547 29 F HA 0.459 4.986 4.527 -0.000 0.000 0.316 29 F C -1.069 174.393 175.800 -0.562 0.000 1.121 29 F CA -0.265 57.349 58.000 -0.642 0.000 0.911 29 F CB 2.206 40.704 39.000 -0.836 0.000 1.179 29 F HN 0.361 nan 8.300 nan 0.000 0.443 30 T N 5.257 119.381 114.554 -0.718 0.000 2.797 30 T HA 0.595 4.946 4.350 0.000 0.000 0.279 30 T C -1.098 173.327 174.700 -0.459 0.000 0.991 30 T CA -0.549 61.298 62.100 -0.421 0.000 0.979 30 T CB 1.518 70.191 68.868 -0.325 0.000 0.943 30 T HN 0.315 nan 8.240 nan 0.000 0.444 31 V N 4.927 124.739 119.914 -0.170 0.000 2.378 31 V HA 0.395 4.515 4.120 0.000 0.000 0.288 31 V C -0.301 175.673 176.094 -0.200 0.000 1.016 31 V CA -1.083 61.072 62.300 -0.241 0.000 0.840 31 V CB 1.366 33.098 31.823 -0.151 0.000 0.994 31 V HN 0.771 nan 8.190 nan 0.000 0.431 32 N N 4.422 122.972 118.700 -0.249 0.000 2.426 32 N HA 0.520 5.260 4.740 0.000 0.000 0.275 32 N C -0.894 174.513 175.510 -0.171 0.000 1.019 32 N CA -0.369 52.583 53.050 -0.163 0.000 0.941 32 N CB 2.485 40.884 38.487 -0.146 0.000 1.123 32 N HN 0.547 nan 8.380 nan 0.000 0.486 33 L N 1.932 123.109 121.223 -0.078 0.000 2.333 33 L HA 0.492 4.832 4.340 0.000 0.000 0.280 33 L C -0.250 176.651 176.870 0.052 0.000 1.004 33 L CA -0.321 54.501 54.840 -0.030 0.000 0.820 33 L CB 1.246 43.334 42.059 0.048 0.000 1.247 33 L HN 0.555 nan 8.230 nan 0.000 0.416 34 S N 2.436 118.177 115.700 0.069 0.000 2.600 34 S HA 0.547 5.017 4.470 0.000 0.000 0.300 34 S C -0.763 173.962 174.600 0.209 0.000 1.087 34 S CA -0.673 57.595 58.200 0.113 0.000 0.965 34 S CB 1.513 64.752 63.200 0.065 0.000 1.089 34 S HN 0.733 nan 8.310 nan 0.000 0.496 35 H N 2.474 121.601 119.070 0.095 0.000 2.530 35 H HA 0.468 5.024 4.556 -0.000 0.000 0.246 35 H C -2.835 172.530 175.328 0.062 0.000 1.346 35 H CA -2.177 53.936 56.048 0.109 0.000 1.424 35 H CB 0.694 30.485 29.762 0.049 0.000 1.445 35 H HN 0.476 nan 8.280 nan 0.000 0.511 36 P HA 0.338 nan 4.420 nan 0.000 0.269 36 P C 0.447 177.915 177.300 0.281 0.000 1.215 36 P CA 0.656 63.876 63.100 0.200 0.000 0.780 36 P CB 1.564 33.339 31.700 0.124 0.000 0.898 37 G N 1.726 110.615 108.800 0.147 0.000 2.316 37 G HA2 -0.107 3.853 3.960 0.000 0.000 0.349 37 G HA3 -0.107 3.853 3.960 0.000 0.000 0.349 37 G C -0.193 174.719 174.900 0.020 0.000 1.274 37 G CA -0.415 44.754 45.100 0.116 0.000 1.018 37 G HN 0.477 nan 8.290 nan 0.000 0.486 38 N N -0.822 117.874 118.700 -0.007 0.000 2.129 38 N HA 0.154 4.894 4.740 0.000 0.000 0.222 38 N C 0.628 176.093 175.510 -0.076 0.000 1.303 38 N CA -0.064 52.959 53.050 -0.046 0.000 0.897 38 N CB 0.970 39.447 38.487 -0.016 0.000 1.093 38 N HN 0.425 nan 8.380 nan 0.000 0.501 39 L N 3.441 124.618 121.223 -0.077 0.000 2.417 39 L HA 0.285 4.626 4.340 0.000 0.000 0.268 39 L C -1.847 174.925 176.870 -0.163 0.000 1.158 39 L CA -1.276 53.516 54.840 -0.080 0.000 0.819 39 L CB 0.425 42.467 42.059 -0.028 0.000 1.112 39 L HN -0.138 nan 8.230 nan 0.000 0.458 40 P HA 0.047 nan 4.420 nan 0.000 0.274 40 P C -0.152 177.094 177.300 -0.091 0.000 1.246 40 P CA -0.563 62.480 63.100 -0.095 0.000 0.795 40 P CB 1.036 32.717 31.700 -0.031 0.000 1.006 41 K N 1.922 122.291 120.400 -0.051 0.000 2.103 41 K HA -0.216 4.104 4.320 0.000 0.000 0.207 41 K C 1.672 178.357 176.600 0.142 0.000 1.048 41 K CA 2.318 58.615 56.287 0.016 0.000 0.930 41 K CB -0.515 32.026 32.500 0.067 0.000 0.716 41 K HN 0.510 nan 8.250 nan 0.000 0.444 42 N N -0.884 117.911 118.700 0.158 0.000 2.459 42 N HA -0.106 4.634 4.740 0.000 0.000 0.181 42 N C 1.217 176.925 175.510 0.331 0.000 1.046 42 N CA 0.929 54.141 53.050 0.270 0.000 0.904 42 N CB 0.294 38.877 38.487 0.160 0.000 0.964 42 N HN -0.005 nan 8.380 nan 0.000 0.444 43 V N -0.932 119.075 119.914 0.154 0.000 3.048 43 V HA 0.272 4.392 4.120 0.000 0.000 0.241 43 V C 0.632 176.678 176.094 -0.080 0.000 1.129 43 V CA 0.718 63.088 62.300 0.117 0.000 1.128 43 V CB 0.108 31.963 31.823 0.054 0.000 0.849 43 V HN 0.414 nan 8.190 nan 0.000 0.475 44 M N 0.773 120.197 119.600 -0.293 0.000 3.731 44 M HA 0.516 4.996 4.480 0.000 0.000 0.442 44 M C 0.160 176.102 176.300 -0.597 0.000 1.776 44 M CA -0.505 54.544 55.300 -0.419 0.000 0.646 44 M CB 0.180 32.732 32.600 -0.081 0.000 1.439 44 M HN 0.124 nan 8.290 nan 0.000 0.523 45 G N 0.556 108.790 108.800 -0.943 0.000 2.594 45 G HA2 0.444 4.404 3.960 0.000 0.000 0.243 45 G HA3 0.444 4.404 3.960 0.000 0.000 0.243 45 G C -0.968 173.789 174.900 -0.238 0.000 1.229 45 G CA -0.032 44.845 45.100 -0.371 0.000 0.843 45 G HN 0.624 nan 8.290 nan 0.000 0.578 46 H N 0.018 119.169 119.070 0.135 0.000 2.856 46 H HA 0.343 4.899 4.556 0.000 0.000 0.355 46 H C -0.216 175.282 175.328 0.283 0.000 1.079 46 H CA -1.046 55.106 56.048 0.173 0.000 1.240 46 H CB 1.954 31.800 29.762 0.139 0.000 1.701 46 H HN 0.684 nan 8.280 nan 0.000 0.527 47 N N 0.596 119.574 118.700 0.463 0.000 2.453 47 N HA 0.324 5.064 4.740 0.000 0.000 0.290 47 N C -1.391 174.438 175.510 0.532 0.000 1.250 47 N CA -0.919 52.385 53.050 0.423 0.000 0.815 47 N CB 1.750 40.429 38.487 0.319 0.000 1.381 47 N HN 0.534 nan 8.380 nan 0.000 0.510 48 W N 0.842 122.269 121.300 0.210 0.000 2.554 48 W HA 0.647 5.307 4.660 0.000 0.000 0.324 48 W C -1.894 174.625 176.519 0.001 0.000 1.018 48 W CA -0.636 56.788 57.345 0.132 0.000 1.243 48 W CB 1.156 30.611 29.460 -0.008 0.000 1.345 48 W HN 0.367 nan 8.180 nan 0.000 0.441 49 V N 7.462 126.887 119.914 -0.815 0.000 2.540 49 V HA 0.500 4.620 4.120 0.000 0.000 0.302 49 V C -0.907 174.383 176.094 -1.339 0.000 1.035 49 V CA -1.072 60.683 62.300 -0.909 0.000 0.873 49 V CB 1.402 32.742 31.823 -0.804 0.000 0.992 49 V HN 0.407 nan 8.190 nan 0.000 0.428 50 L N 4.683 125.402 121.223 -0.841 0.000 2.329 50 L HA 0.961 5.301 4.340 0.000 0.000 0.279 50 L C -0.016 176.728 176.870 -0.209 0.000 1.014 50 L CA 0.589 55.080 54.840 -0.582 0.000 0.814 50 L CB 1.854 43.530 42.059 -0.639 0.000 1.257 50 L HN 0.994 nan 8.230 nan 0.000 0.424 51 S N 0.855 116.594 115.700 0.065 0.000 2.636 51 S HA 0.580 5.050 4.470 0.000 0.000 0.266 51 S C -0.486 174.262 174.600 0.246 0.000 1.147 51 S CA -0.292 58.018 58.200 0.183 0.000 0.815 51 S CB 0.612 63.964 63.200 0.253 0.000 1.119 51 S HN 0.936 nan 8.310 nan 0.000 0.470 52 T N -0.589 114.054 114.554 0.149 0.000 2.856 52 T HA 0.562 4.912 4.350 0.000 0.000 0.306 52 T C 1.696 176.383 174.700 -0.021 0.000 1.062 52 T CA -0.146 61.935 62.100 -0.033 0.000 1.083 52 T CB 0.317 69.118 68.868 -0.112 0.000 0.984 52 T HN 1.482 nan 8.240 nan 0.000 0.542 53 A N 1.627 124.395 122.820 -0.087 0.000 1.933 53 A HA 0.162 4.482 4.320 0.000 0.000 0.218 53 A C 2.656 180.188 177.584 -0.087 0.000 1.175 53 A CA 1.677 53.670 52.037 -0.073 0.000 0.628 53 A CB -1.493 17.457 19.000 -0.082 0.000 0.814 53 A HN 1.258 nan 8.150 nan 0.000 0.444 54 A N -0.437 122.332 122.820 -0.086 0.000 2.019 54 A HA -0.147 4.173 4.320 0.000 0.000 0.219 54 A C 1.548 179.093 177.584 -0.065 0.000 1.164 54 A CA 1.793 53.786 52.037 -0.074 0.000 0.644 54 A CB -0.339 18.620 19.000 -0.068 0.000 0.805 54 A HN 0.448 nan 8.150 nan 0.000 0.449 55 D N -1.418 118.953 120.400 -0.049 0.000 2.360 55 D HA 0.053 4.693 4.640 0.000 0.000 0.210 55 D C 1.662 177.924 176.300 -0.063 0.000 1.047 55 D CA 0.266 54.247 54.000 -0.033 0.000 0.854 55 D CB -0.062 40.745 40.800 0.011 0.000 0.936 55 D HN 0.538 nan 8.370 nan 0.000 0.514 56 M N 0.500 120.018 119.600 -0.136 0.000 2.065 56 M HA -0.304 4.176 4.480 0.000 0.000 0.259 56 M C 2.138 178.223 176.300 -0.359 0.000 1.069 56 M CA 1.712 56.781 55.300 -0.385 0.000 1.110 56 M CB 0.116 32.384 32.600 -0.553 0.000 1.328 56 M HN -0.175 nan 8.290 nan 0.000 0.405 57 Q N 0.067 119.724 119.800 -0.239 0.000 2.135 57 Q HA -0.107 4.233 4.340 0.000 0.000 0.204 57 Q C 1.762 177.693 176.000 -0.115 0.000 0.981 57 Q CA 2.326 58.023 55.803 -0.177 0.000 0.856 57 Q CB -0.810 27.852 28.738 -0.126 0.000 0.902 57 Q HN 0.671 nan 8.270 nan 0.000 0.425 58 G N -0.847 107.903 108.800 -0.084 0.000 2.402 58 G HA2 -0.168 3.793 3.960 0.000 0.000 0.216 58 G HA3 -0.168 3.793 3.960 0.000 0.000 0.216 58 G C 1.422 176.309 174.900 -0.022 0.000 1.162 58 G CA 0.833 45.907 45.100 -0.043 0.000 0.777 58 G HN 0.298 nan 8.290 nan 0.000 0.539 59 V N 0.649 120.557 119.914 -0.010 0.000 2.295 59 V HA -0.169 3.951 4.120 0.000 0.000 0.246 59 V C 3.043 179.175 176.094 0.063 0.000 1.049 59 V CA 1.534 63.871 62.300 0.062 0.000 1.024 59 V CB -0.365 31.575 31.823 0.195 0.000 0.648 59 V HN 0.244 nan 8.190 nan 0.000 0.447 60 V N -0.375 119.528 119.914 -0.019 0.000 2.343 60 V HA -0.255 3.865 4.120 0.000 0.000 0.247 60 V C 2.530 178.622 176.094 -0.003 0.000 1.051 60 V CA 2.573 64.869 62.300 -0.007 0.000 1.036 60 V CB -0.973 30.786 31.823 -0.107 0.000 0.654 60 V HN 0.589 nan 8.190 nan 0.000 0.451 61 T N -0.522 114.018 114.554 -0.023 0.000 2.812 61 T HA -0.149 4.201 4.350 0.000 0.000 0.264 61 T C 1.652 176.353 174.700 0.003 0.000 1.042 61 T CA 1.542 63.632 62.100 -0.016 0.000 1.140 61 T CB -0.322 68.529 68.868 -0.027 0.000 0.870 61 T HN 0.445 nan 8.240 nan 0.000 0.445 62 D N 0.655 121.059 120.400 0.007 0.000 2.224 62 D HA 0.031 4.671 4.640 0.000 0.000 0.205 62 D C 2.244 178.561 176.300 0.028 0.000 0.965 62 D CA 0.771 54.778 54.000 0.012 0.000 0.852 62 D CB -0.495 40.309 40.800 0.006 0.000 0.947 62 D HN 0.469 nan 8.370 nan 0.000 0.494 63 G N 0.774 109.604 108.800 0.051 0.000 2.394 63 G HA2 -0.214 3.746 3.960 0.000 0.000 0.214 63 G HA3 -0.214 3.746 3.960 0.000 0.000 0.214 63 G C 1.579 176.571 174.900 0.154 0.000 1.176 63 G CA 0.517 45.672 45.100 0.091 0.000 0.786 63 G HN 0.176 nan 8.290 nan 0.000 0.533 64 M N 1.051 120.719 119.600 0.113 0.000 2.082 64 M HA -0.114 4.366 4.480 0.000 0.000 0.258 64 M C 2.799 179.186 176.300 0.144 0.000 1.071 64 M CA 2.172 57.543 55.300 0.118 0.000 1.103 64 M CB -0.202 32.400 32.600 0.003 0.000 1.307 64 M HN 0.270 nan 8.290 nan 0.000 0.409 65 A N -0.539 122.318 122.820 0.062 0.000 1.986 65 A HA -0.184 4.136 4.320 0.000 0.000 0.220 65 A C 2.036 179.626 177.584 0.010 0.000 1.171 65 A CA 2.313 54.368 52.037 0.030 0.000 0.640 65 A CB -0.986 18.021 19.000 0.011 0.000 0.811 65 A HN 0.680 nan 8.150 nan 0.000 0.451 66 S N -1.091 114.611 115.700 0.004 0.000 2.481 66 S HA 0.353 4.823 4.470 0.000 0.000 0.231 66 S C 1.201 175.711 174.600 -0.150 0.000 0.996 66 S CA 0.710 58.877 58.200 -0.056 0.000 0.942 66 S CB -0.702 62.467 63.200 -0.051 0.000 0.768 66 S HN 1.792 nan 8.310 nan 0.000 0.520 67 G N 1.027 109.696 108.800 -0.218 0.000 2.814 67 G HA2 -0.175 3.785 3.960 0.000 0.000 0.677 67 G HA3 -0.175 3.785 3.960 0.000 0.000 0.677 67 G C 0.143 174.495 174.900 -0.914 0.000 1.429 67 G CA -0.232 44.605 45.100 -0.438 0.000 0.868 67 G HN 0.299 nan 8.290 nan 0.000 0.553 68 L N 0.233 120.937 121.223 -0.864 0.000 2.081 68 L HA -0.008 4.332 4.340 0.000 0.000 0.212 68 L C 2.237 178.899 176.870 -0.347 0.000 1.080 68 L CA 3.162 57.599 54.840 -0.672 0.000 0.754 68 L CB -0.779 41.147 42.059 -0.222 0.000 0.893 68 L HN 0.711 nan 8.230 nan 0.000 0.433 69 D N -0.758 119.498 120.400 -0.239 0.000 2.221 69 D HA -0.159 4.481 4.640 0.000 0.000 0.204 69 D C 1.262 177.489 176.300 -0.123 0.000 0.982 69 D CA 1.032 54.951 54.000 -0.136 0.000 0.857 69 D CB 0.081 40.821 40.800 -0.100 0.000 0.934 69 D HN 0.232 nan 8.370 nan 0.000 0.475 70 K N 0.567 120.860 120.400 -0.179 0.000 2.440 70 K HA 0.066 4.386 4.320 0.000 0.000 0.206 70 K C -0.419 176.116 176.600 -0.108 0.000 1.025 70 K CA 0.008 56.222 56.287 -0.122 0.000 1.135 70 K CB 0.802 33.232 32.500 -0.115 0.000 0.856 70 K HN -0.049 nan 8.250 nan 0.000 0.502 71 D N 0.455 120.780 120.400 -0.126 0.000 2.837 71 D HA -0.213 4.427 4.640 0.000 0.000 0.230 71 D C -0.724 175.621 176.300 0.075 0.000 1.152 71 D CA 0.637 54.636 54.000 -0.001 0.000 0.736 71 D CB -1.810 39.035 40.800 0.076 0.000 1.084 71 D HN 0.293 nan 8.370 nan 0.000 0.429 72 Y N -2.569 117.718 120.300 -0.021 0.000 3.396 72 Y HA -0.272 4.279 4.550 0.001 0.000 0.214 72 Y C 0.474 176.357 175.900 -0.028 0.000 1.203 72 Y CA 0.638 58.711 58.100 -0.045 0.000 1.401 72 Y CB -1.357 37.059 38.460 -0.073 0.000 1.409 72 Y HN 0.390 nan 8.280 nan 0.000 0.594 73 L N 0.210 121.450 121.223 0.028 0.000 2.436 73 L HA 0.344 4.684 4.340 0.000 0.000 0.268 73 L C 0.064 176.903 176.870 -0.051 0.000 0.974 73 L CA -1.112 53.710 54.840 -0.030 0.000 0.826 73 L CB 2.110 44.080 42.059 -0.148 0.000 1.291 73 L HN 0.048 nan 8.230 nan 0.000 0.406 74 K N 4.612 124.990 120.400 -0.037 0.000 2.379 74 K HA 0.267 4.587 4.320 0.000 0.000 0.284 74 K C -2.298 174.276 176.600 -0.044 0.000 1.044 74 K CA -1.231 55.037 56.287 -0.032 0.000 0.974 74 K CB 0.854 33.346 32.500 -0.015 0.000 0.962 74 K HN 0.175 nan 8.250 nan 0.000 0.474 75 P HA -0.039 nan 4.420 nan 0.000 0.261 75 P C -1.149 176.145 177.300 -0.011 0.000 1.183 75 P CA 0.653 63.740 63.100 -0.022 0.000 0.761 75 P CB 0.281 31.973 31.700 -0.014 0.000 0.785 76 D N -0.088 120.312 120.400 -0.000 0.000 2.772 76 D HA -0.192 4.448 4.640 0.000 0.000 0.233 76 D C -0.105 176.200 176.300 0.008 0.000 1.143 76 D CA 0.937 54.946 54.000 0.014 0.000 0.700 76 D CB -1.178 39.632 40.800 0.017 0.000 1.076 76 D HN 0.437 nan 8.370 nan 0.000 0.430 77 D N -0.146 120.250 120.400 -0.006 0.000 2.382 77 D HA 0.066 4.706 4.640 0.000 0.000 0.259 77 D C 1.084 177.393 176.300 0.014 0.000 1.224 77 D CA 0.518 54.517 54.000 -0.001 0.000 0.894 77 D CB 0.726 41.517 40.800 -0.014 0.000 1.127 77 D HN 0.249 nan 8.370 nan 0.000 0.487 78 S N 3.550 119.261 115.700 0.018 0.000 2.561 78 S HA -0.013 4.457 4.470 0.000 0.000 0.225 78 S C 1.559 176.176 174.600 0.029 0.000 0.977 78 S CA 0.090 58.305 58.200 0.025 0.000 0.926 78 S CB 0.201 63.414 63.200 0.022 0.000 0.769 78 S HN 0.454 nan 8.310 nan 0.000 0.533 79 R N 0.732 121.249 120.500 0.029 0.000 2.193 79 R HA 0.164 4.504 4.340 0.000 0.000 0.213 79 R C -0.232 176.098 176.300 0.049 0.000 1.055 79 R CA 0.339 56.462 56.100 0.039 0.000 0.995 79 R CB -0.055 30.268 30.300 0.038 0.000 0.893 79 R HN 0.291 nan 8.270 nan 0.000 0.459 80 V N 2.065 122.001 119.914 0.037 0.000 2.389 80 V HA 0.050 4.170 4.120 0.000 0.000 0.264 80 V C 1.432 177.531 176.094 0.008 0.000 1.049 80 V CA 0.046 62.359 62.300 0.021 0.000 0.932 80 V CB 1.050 32.880 31.823 0.011 0.000 1.011 80 V HN 0.190 nan 8.190 nan 0.000 0.475 81 I N 3.410 123.951 120.570 -0.049 0.000 2.252 81 I HA 0.059 4.229 4.170 0.000 0.000 0.245 81 I C 1.176 177.214 176.117 -0.131 0.000 1.102 81 I CA 1.638 62.874 61.300 -0.106 0.000 1.385 81 I CB 0.045 37.909 38.000 -0.228 0.000 1.064 81 I HN 0.747 nan 8.210 nan 0.000 0.414 82 A N -0.585 122.128 122.820 -0.179 0.000 2.601 82 A HA 0.703 5.023 4.320 0.000 0.000 0.291 82 A C -1.404 176.137 177.584 -0.072 0.000 1.075 82 A CA -0.472 51.490 52.037 -0.124 0.000 0.671 82 A CB 1.038 19.921 19.000 -0.195 0.000 1.277 82 A HN 0.483 nan 8.150 nan 0.000 0.417 83 H N -1.833 117.197 119.070 -0.067 0.000 3.060 83 H HA 0.712 5.268 4.556 -0.000 0.000 0.330 83 H C -0.398 174.970 175.328 0.066 0.000 1.305 83 H CA -0.131 55.889 56.048 -0.047 0.000 1.209 83 H CB 0.716 30.434 29.762 -0.073 0.000 1.913 83 H HN 1.017 nan 8.280 nan 0.000 0.534 84 T N -0.704 113.941 114.554 0.151 0.000 2.897 84 T HA 0.465 4.815 4.350 0.000 0.000 0.278 84 T C 0.197 175.052 174.700 0.258 0.000 0.981 84 T CA -1.135 61.054 62.100 0.148 0.000 0.973 84 T CB 1.197 70.198 68.868 0.222 0.000 1.092 84 T HN 0.664 nan 8.240 nan 0.000 0.543 85 K N -0.278 120.239 120.400 0.194 0.000 2.132 85 K HA 0.420 4.740 4.320 0.000 0.000 0.240 85 K C -0.340 176.393 176.600 0.222 0.000 1.036 85 K CA -0.738 55.670 56.287 0.201 0.000 0.888 85 K CB 0.199 32.781 32.500 0.137 0.000 1.071 85 K HN 0.454 nan 8.250 nan 0.000 0.502 86 L N 2.971 124.318 121.223 0.207 0.000 2.290 86 L HA 0.351 4.691 4.340 0.000 0.000 0.284 86 L C -0.501 176.491 176.870 0.203 0.000 1.078 86 L CA 0.068 55.055 54.840 0.245 0.000 0.815 86 L CB 0.342 42.567 42.059 0.278 0.000 1.162 86 L HN 0.478 nan 8.230 nan 0.000 0.435 87 I N 1.702 122.403 120.570 0.219 0.000 2.797 87 I HA 0.894 5.064 4.170 0.000 0.000 0.307 87 I C 0.226 176.416 176.117 0.122 0.000 1.033 87 I CA -0.701 60.696 61.300 0.162 0.000 1.071 87 I CB 1.892 39.994 38.000 0.170 0.000 1.255 87 I HN 0.629 nan 8.210 nan 0.000 0.445 88 G N 1.976 110.780 108.800 0.006 0.000 2.552 88 G HA2 0.480 4.440 3.960 0.000 0.000 0.318 88 G HA3 0.480 4.440 3.960 0.000 0.000 0.318 88 G C -0.412 174.222 174.900 -0.444 0.000 1.240 88 G CA -0.545 44.444 45.100 -0.186 0.000 1.002 88 G HN 0.922 nan 8.290 nan 0.000 0.493 89 S N -1.465 113.784 115.700 -0.753 0.000 2.562 89 S HA 0.420 4.890 4.470 0.000 0.000 0.281 89 S C 1.326 175.784 174.600 -0.236 0.000 1.333 89 S CA 0.589 58.369 58.200 -0.700 0.000 1.052 89 S CB 0.935 63.819 63.200 -0.527 0.000 0.884 89 S HN 2.438 nan 8.310 nan 0.000 0.506 90 G N 1.322 110.061 108.800 -0.103 0.000 2.148 90 G HA2 -0.218 3.742 3.960 0.000 0.000 0.254 90 G HA3 -0.218 3.742 3.960 0.000 0.000 0.254 90 G C -0.208 174.684 174.900 -0.013 0.000 0.981 90 G CA 0.484 45.563 45.100 -0.035 0.000 0.670 90 G HN 0.838 nan 8.290 nan 0.000 0.528 91 E N -0.384 119.817 120.200 0.001 0.000 2.299 91 E HA 0.730 5.080 4.350 0.000 0.000 0.260 91 E C 0.099 176.739 176.600 0.065 0.000 0.944 91 E CA -0.853 55.563 56.400 0.027 0.000 0.815 91 E CB 1.324 31.038 29.700 0.024 0.000 1.252 91 E HN 0.483 nan 8.360 nan 0.000 0.418 92 K N 0.440 120.875 120.400 0.058 0.000 2.556 92 K HA 0.634 4.954 4.320 0.000 0.000 0.274 92 K C -1.519 175.115 176.600 0.057 0.000 0.966 92 K CA -0.929 55.396 56.287 0.063 0.000 0.865 92 K CB 2.115 34.638 32.500 0.038 0.000 1.444 92 K HN 0.304 nan 8.250 nan 0.000 0.433 93 D N -0.489 119.946 120.400 0.058 0.000 2.596 93 D HA 0.557 5.197 4.640 0.000 0.000 0.262 93 D C -1.697 174.620 176.300 0.028 0.000 1.210 93 D CA -0.223 53.808 54.000 0.053 0.000 0.873 93 D CB 2.684 43.537 40.800 0.088 0.000 1.408 93 D HN 0.524 nan 8.370 nan 0.000 0.441 94 S N 0.266 115.978 115.700 0.020 0.000 2.556 94 S HA 0.763 5.233 4.470 0.000 0.000 0.271 94 S C -2.062 172.548 174.600 0.017 0.000 1.135 94 S CA -0.555 57.644 58.200 -0.002 0.000 0.858 94 S CB 1.304 64.486 63.200 -0.030 0.000 1.114 94 S HN 0.467 nan 8.310 nan 0.000 0.468 95 V N 2.950 122.886 119.914 0.036 0.000 2.969 95 V HA 0.785 4.906 4.120 0.000 0.000 0.304 95 V C -1.270 174.889 176.094 0.108 0.000 1.192 95 V CA -0.081 62.260 62.300 0.069 0.000 0.962 95 V CB 2.243 34.125 31.823 0.099 0.000 1.045 95 V HN 1.012 nan 8.190 nan 0.000 0.428 96 T N 6.867 121.480 114.554 0.097 0.000 2.876 96 T HA 0.821 5.171 4.350 0.000 0.000 0.289 96 T C -1.044 173.760 174.700 0.175 0.000 1.014 96 T CA -0.202 61.929 62.100 0.051 0.000 0.986 96 T CB 1.304 70.147 68.868 -0.040 0.000 1.021 96 T HN 0.829 nan 8.240 nan 0.000 0.458 97 F N -0.396 119.590 119.950 0.059 0.000 2.599 97 F HA 0.710 5.237 4.527 0.000 0.000 0.311 97 F C -0.669 175.162 175.800 0.051 0.000 1.076 97 F CA -1.431 56.597 58.000 0.046 0.000 0.937 97 F CB 0.934 39.962 39.000 0.047 0.000 1.282 97 F HN 0.317 nan 8.300 nan 0.000 0.460 98 D N 1.573 122.073 120.400 0.167 0.000 2.383 98 D HA 0.134 4.774 4.640 0.000 0.000 0.252 98 D C 0.994 177.378 176.300 0.140 0.000 1.166 98 D CA -0.088 53.957 54.000 0.075 0.000 0.879 98 D CB 1.930 42.773 40.800 0.072 0.000 1.164 98 D HN 0.463 nan 8.370 nan 0.000 0.462 99 V N 3.281 123.217 119.914 0.038 0.000 3.078 99 V HA -0.155 3.965 4.120 0.000 0.000 0.265 99 V C 2.157 178.289 176.094 0.065 0.000 1.122 99 V CA 1.301 63.637 62.300 0.060 0.000 1.141 99 V CB -0.462 31.354 31.823 -0.010 0.000 0.735 99 V HN 0.500 nan 8.190 nan 0.000 0.498 100 S N -0.432 115.305 115.700 0.060 0.000 2.515 100 S HA -0.038 4.432 4.470 0.000 0.000 0.231 100 S C 1.713 176.349 174.600 0.060 0.000 0.987 100 S CA 0.569 58.800 58.200 0.051 0.000 0.936 100 S CB -0.160 63.066 63.200 0.042 0.000 0.766 100 S HN 0.602 nan 8.310 nan 0.000 0.528 101 K N 0.840 121.286 120.400 0.077 0.000 2.487 101 K HA 0.177 4.497 4.320 0.000 0.000 0.192 101 K C -0.042 176.576 176.600 0.029 0.000 1.027 101 K CA 0.379 56.703 56.287 0.062 0.000 1.054 101 K CB -0.050 32.494 32.500 0.074 0.000 0.824 101 K HN 0.363 nan 8.250 nan 0.000 0.510 102 L N 1.552 122.781 121.223 0.010 0.000 2.342 102 L HA 0.375 4.715 4.340 0.000 0.000 0.271 102 L C -0.313 176.618 176.870 0.101 0.000 1.008 102 L CA -1.044 53.770 54.840 -0.042 0.000 0.818 102 L CB 1.737 43.646 42.059 -0.250 0.000 1.296 102 L HN -0.065 nan 8.230 nan 0.000 0.427 103 K N 0.603 121.149 120.400 0.243 0.000 2.316 103 K HA 0.481 4.801 4.320 0.000 0.000 0.251 103 K C -0.881 175.827 176.600 0.181 0.000 0.934 103 K CA -0.879 55.511 56.287 0.171 0.000 0.802 103 K CB 2.374 34.955 32.500 0.134 0.000 1.171 103 K HN 0.628 nan 8.250 nan 0.000 0.426 104 E N 0.692 120.957 120.200 0.109 0.000 2.398 104 E HA 0.262 4.612 4.350 0.000 0.000 0.263 104 E C 0.518 177.162 176.600 0.073 0.000 1.046 104 E CA -0.016 56.438 56.400 0.091 0.000 0.908 104 E CB 0.411 30.145 29.700 0.057 0.000 0.963 104 E HN 0.872 nan 8.360 nan 0.000 0.431 105 G N 1.669 110.505 108.800 0.059 0.000 2.157 105 G HA2 -0.351 3.609 3.960 0.000 0.000 0.248 105 G HA3 -0.351 3.609 3.960 0.000 0.000 0.248 105 G C -0.050 174.841 174.900 -0.016 0.000 0.979 105 G CA 0.378 45.491 45.100 0.022 0.000 0.650 105 G HN 0.728 nan 8.290 nan 0.000 0.529 106 E N 0.396 120.578 120.200 -0.029 0.000 2.199 106 E HA 0.529 4.879 4.350 0.000 0.000 0.269 106 E C 0.139 176.515 176.600 -0.373 0.000 0.899 106 E CA -0.737 55.529 56.400 -0.222 0.000 0.772 106 E CB 0.658 30.179 29.700 -0.299 0.000 1.155 106 E HN 0.287 nan 8.360 nan 0.000 0.408 107 Q N 3.290 122.872 119.800 -0.365 0.000 2.337 107 Q HA 0.172 4.512 4.340 0.000 0.000 0.255 107 Q C -1.123 174.632 176.000 -0.409 0.000 0.997 107 Q CA -0.025 55.620 55.803 -0.262 0.000 0.925 107 Q CB 0.639 29.293 28.738 -0.141 0.000 1.212 107 Q HN 0.466 nan 8.270 nan 0.000 0.436 108 Y N 1.461 121.777 120.300 0.026 0.000 2.420 108 Y HA 0.484 5.033 4.550 -0.000 0.000 0.334 108 Y C 0.282 176.219 175.900 0.063 0.000 1.094 108 Y CA -0.820 57.301 58.100 0.036 0.000 1.126 108 Y CB 1.369 39.846 38.460 0.028 0.000 1.217 108 Y HN 0.391 nan 8.280 nan 0.000 0.462 109 M N 3.936 123.683 119.600 0.244 0.000 2.464 109 M HA 0.372 4.852 4.480 0.000 0.000 0.308 109 M C -1.128 175.330 176.300 0.264 0.000 1.127 109 M CA -0.875 54.549 55.300 0.206 0.000 0.913 109 M CB 1.773 34.469 32.600 0.161 0.000 1.689 109 M HN 0.642 nan 8.290 nan 0.000 0.445 110 F N 1.859 121.906 119.950 0.163 0.000 2.470 110 F HA 0.972 5.499 4.527 -0.000 0.000 0.329 110 F C -1.024 174.829 175.800 0.088 0.000 1.072 110 F CA -1.145 56.709 58.000 -0.243 0.000 0.989 110 F CB 1.138 40.103 39.000 -0.058 0.000 1.193 110 F HN 0.564 nan 8.300 nan 0.000 0.481 111 F N 0.134 120.101 119.950 0.029 0.000 2.900 111 F HA 0.539 5.066 4.527 -0.000 0.000 0.321 111 F C -1.877 174.115 175.800 0.319 0.000 1.160 111 F CA -1.955 56.185 58.000 0.233 0.000 0.890 111 F CB 0.475 39.499 39.000 0.040 0.000 1.334 111 F HN 0.831 nan 8.300 nan 0.000 0.459 112 C N 1.649 121.270 119.300 0.537 0.000 2.322 112 C HA 0.627 5.087 4.460 0.000 0.000 0.324 112 C C 1.344 176.561 174.990 0.378 0.000 1.284 112 C CA 0.571 59.825 59.018 0.393 0.000 1.606 112 C CB 0.561 28.454 27.740 0.255 0.000 2.251 112 C HN 1.059 nan 8.230 nan 0.000 0.502 113 T N 1.923 116.663 114.554 0.310 0.000 3.107 113 T HA 0.142 4.492 4.350 0.000 0.000 0.249 113 T C 0.304 175.025 174.700 0.036 0.000 1.096 113 T CA -0.085 62.152 62.100 0.229 0.000 1.012 113 T CB -0.345 68.664 68.868 0.236 0.000 0.977 113 T HN 0.602 nan 8.240 nan 0.000 0.527 114 F N 3.885 123.737 119.950 -0.164 0.000 2.571 114 F HA 0.324 4.851 4.527 0.001 0.000 0.384 114 F C -2.212 173.279 175.800 -0.514 0.000 1.058 114 F CA -2.537 55.120 58.000 -0.572 0.000 1.200 114 F CB 0.228 38.809 39.000 -0.699 0.000 1.077 114 F HN -0.006 nan 8.300 nan 0.000 0.558 115 P HA -0.050 nan 4.420 nan 0.000 0.258 115 P C 0.582 177.914 177.300 0.053 0.000 1.136 115 P CA 2.093 64.989 63.100 -0.341 0.000 0.761 115 P CB 0.004 31.408 31.700 -0.494 0.000 0.724 116 G N 2.381 111.222 108.800 0.068 0.000 2.267 116 G HA2 -0.367 3.594 3.960 0.000 0.000 0.257 116 G HA3 -0.367 3.594 3.960 0.000 0.000 0.257 116 G C 1.201 176.211 174.900 0.183 0.000 0.998 116 G CA 0.435 45.609 45.100 0.123 0.000 0.620 116 G HN 0.670 nan 8.290 nan 0.000 0.529 117 H N 1.147 120.252 119.070 0.059 0.000 2.357 117 H HA -0.078 4.479 4.556 0.001 0.000 0.301 117 H C 2.994 178.320 175.328 -0.003 0.000 1.082 117 H CA 1.701 57.771 56.048 0.037 0.000 1.342 117 H CB -0.027 29.787 29.762 0.086 0.000 1.389 117 H HN 0.681 nan 8.280 nan 0.000 0.511 118 S N 0.982 116.772 115.700 0.149 0.000 2.465 118 S HA -0.102 4.368 4.470 0.000 0.000 0.241 118 S C 2.292 176.897 174.600 0.009 0.000 1.000 118 S CA 0.623 58.872 58.200 0.082 0.000 0.964 118 S CB -0.241 62.979 63.200 0.032 0.000 0.763 118 S HN 0.439 nan 8.310 nan 0.000 0.512 119 A N 1.456 124.275 122.820 -0.002 0.000 1.978 119 A HA 0.147 4.467 4.320 0.000 0.000 0.220 119 A C 2.224 179.787 177.584 -0.035 0.000 1.170 119 A CA 1.404 53.425 52.037 -0.027 0.000 0.636 119 A CB -0.429 18.556 19.000 -0.024 0.000 0.810 119 A HN 0.585 nan 8.150 nan 0.000 0.448 120 L N -2.451 118.743 121.223 -0.049 0.000 2.653 120 L HA 0.275 4.615 4.340 0.000 0.000 0.230 120 L C 0.556 177.391 176.870 -0.059 0.000 1.055 120 L CA 0.090 54.892 54.840 -0.062 0.000 0.880 120 L CB 0.016 42.014 42.059 -0.101 0.000 1.195 120 L HN 0.288 nan 8.230 nan 0.000 0.492 121 M N 2.497 122.044 119.600 -0.090 0.000 2.664 121 M HA 0.223 4.703 4.480 0.000 0.000 0.332 121 M C -0.597 175.794 176.300 0.152 0.000 1.354 121 M CA 0.331 55.560 55.300 -0.118 0.000 1.399 121 M CB 0.081 32.403 32.600 -0.464 0.000 1.224 121 M HN 0.104 nan 8.290 nan 0.000 0.479 122 K N 0.738 121.247 120.400 0.182 0.000 2.658 122 K HA 0.928 5.248 4.320 0.000 0.000 0.293 122 K C -0.975 175.454 176.600 -0.286 0.000 1.026 122 K CA -1.223 55.086 56.287 0.036 0.000 0.871 122 K CB 1.596 34.110 32.500 0.024 0.000 1.524 122 K HN 0.446 nan 8.250 nan 0.000 0.400 123 G N 0.007 108.329 108.800 -0.797 0.000 2.495 123 G HA2 0.494 4.454 3.960 0.000 0.000 0.294 123 G HA3 0.494 4.454 3.960 0.000 0.000 0.294 123 G C -1.378 173.241 174.900 -0.469 0.000 1.397 123 G CA -0.485 44.186 45.100 -0.714 0.000 0.790 123 G HN 0.817 nan 8.290 nan 0.000 0.486 124 T N -1.615 112.908 114.554 -0.052 0.000 2.907 124 T HA 0.703 5.053 4.350 0.000 0.000 0.284 124 T C -0.335 174.557 174.700 0.320 0.000 1.004 124 T CA -0.587 61.581 62.100 0.114 0.000 1.063 124 T CB 1.895 70.823 68.868 0.100 0.000 0.992 124 T HN 0.917 nan 8.240 nan 0.000 0.483 125 L N 1.723 123.138 121.223 0.319 0.000 2.381 125 L HA 0.723 5.063 4.340 0.000 0.000 0.274 125 L C -0.463 176.541 176.870 0.224 0.000 0.988 125 L CA -0.243 54.779 54.840 0.302 0.000 0.824 125 L CB 2.204 44.457 42.059 0.324 0.000 1.263 125 L HN 0.955 nan 8.230 nan 0.000 0.410 126 T N 4.898 119.535 114.554 0.137 0.000 2.893 126 T HA 0.444 4.795 4.350 0.000 0.000 0.291 126 T C -1.033 173.697 174.700 0.050 0.000 1.028 126 T CA -0.557 61.616 62.100 0.123 0.000 0.995 126 T CB 1.204 70.132 68.868 0.099 0.000 1.051 126 T HN 0.560 nan 8.240 nan 0.000 0.470 127 L N 4.814 126.079 121.223 0.070 0.000 2.282 127 L HA 0.506 4.846 4.340 0.000 0.000 0.287 127 L C 0.078 176.965 176.870 0.029 0.000 1.075 127 L CA -0.159 54.696 54.840 0.025 0.000 0.839 127 L CB 0.259 42.350 42.059 0.054 0.000 1.219 127 L HN 0.665 nan 8.230 nan 0.000 0.434 128 K N 0.000 120.406 120.400 0.010 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.297 56.287 0.017 0.000 0.838 128 K CB 0.000 32.513 32.500 0.022 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543