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 2h1i_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXXKHVFQKG KDTSKPVLLL LHGTGGNELD LLPLAEIVDS EASVLSVRGN DATA SEQUENCE VLENGXPRFF RRLAEGIFDE EDLIFRTKEL NEFLDEAAKE YKFDRNNIVA DATA SEQUENCE IGYSNGANIA ASLLFHYENA LKGAVLHHPX VPRRGXQLAN LAGKSVFIAA DATA SEQUENCE GTNDPICSSA ESEELKVLLE NANANVTXHW ENRGHQLTXG EVEKAKEWYD DATA SEQUENCE KAF 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.680 177.584 0.160 0.000 1.274 0 A CA 0.000 52.166 52.037 0.215 0.000 0.836 0 A CB 0.000 19.182 19.000 0.304 0.000 0.831 4 H N -0.313 118.814 119.070 0.096 0.000 2.948 4 H HA 0.644 5.200 4.556 0.001 0.000 0.315 4 H C -1.482 173.943 175.328 0.162 0.000 1.360 4 H CA -0.670 55.474 56.048 0.160 0.000 1.125 4 H CB 1.127 31.083 29.762 0.323 0.000 1.844 4 H HN 0.295 nan 8.280 nan 0.000 0.529 5 V N -1.211 118.787 119.914 0.140 0.000 2.876 5 V HA 0.719 4.839 4.120 0.001 0.000 0.312 5 V C -1.172 174.999 176.094 0.128 0.000 1.085 5 V CA -0.907 61.413 62.300 0.033 0.000 0.945 5 V CB 2.083 33.904 31.823 -0.004 0.000 1.017 5 V HN 0.650 nan 8.190 nan 0.000 0.428 6 F N 2.501 122.356 119.950 -0.159 0.000 2.532 6 F HA 0.761 5.289 4.527 0.001 0.000 0.321 6 F C -0.316 175.369 175.800 -0.191 0.000 1.089 6 F CA -0.323 57.513 58.000 -0.272 0.000 0.926 6 F CB 2.168 40.715 39.000 -0.754 0.000 1.168 6 F HN 0.850 nan 8.300 nan 0.000 0.459 7 Q N 5.024 124.181 119.800 -1.071 0.000 2.304 7 Q HA 0.349 4.690 4.340 0.001 0.000 0.270 7 Q C -1.569 173.783 176.000 -1.080 0.000 1.035 7 Q CA -1.121 54.209 55.803 -0.788 0.000 0.781 7 Q CB 1.833 30.326 28.738 -0.408 0.000 1.261 7 Q HN 0.615 nan 8.270 nan 0.000 0.444 8 K N 2.101 122.178 120.400 -0.538 0.000 2.298 8 K HA 0.499 4.819 4.320 0.001 0.000 0.280 8 K C -0.361 176.151 176.600 -0.146 0.000 1.032 8 K CA 0.084 56.255 56.287 -0.194 0.000 0.958 8 K CB 1.114 33.698 32.500 0.140 0.000 0.978 8 K HN 0.642 nan 8.250 nan 0.000 0.472 9 G N 2.830 111.578 108.800 -0.086 0.000 2.425 9 G HA2 0.201 4.162 3.960 0.001 0.000 0.302 9 G HA3 0.201 4.162 3.960 0.001 0.000 0.302 9 G C -0.188 174.699 174.900 -0.022 0.000 1.159 9 G CA -0.728 44.330 45.100 -0.071 0.000 0.865 9 G HN 0.681 nan 8.290 nan 0.000 0.515 10 K N -0.087 120.298 120.400 -0.025 0.000 2.057 10 K HA -0.027 4.293 4.320 0.001 0.000 0.207 10 K C 0.731 177.334 176.600 0.005 0.000 1.049 10 K CA 1.085 57.367 56.287 -0.008 0.000 0.931 10 K CB 0.178 32.670 32.500 -0.012 0.000 0.714 10 K HN 0.458 nan 8.250 nan 0.000 0.440 11 D N -0.084 120.318 120.400 0.004 0.000 2.392 11 D HA 0.054 4.695 4.640 0.001 0.000 0.228 11 D C -0.072 176.241 176.300 0.022 0.000 1.074 11 D CA -0.235 53.773 54.000 0.014 0.000 0.838 11 D CB 1.161 41.969 40.800 0.013 0.000 1.067 11 D HN 0.171 nan 8.370 nan 0.000 0.511 12 T N -0.395 114.180 114.554 0.035 0.000 3.144 12 T HA -0.002 4.349 4.350 0.001 0.000 0.249 12 T C 1.366 176.094 174.700 0.048 0.000 1.089 12 T CA 0.326 62.458 62.100 0.054 0.000 0.989 12 T CB -0.154 68.760 68.868 0.076 0.000 0.992 12 T HN 0.204 nan 8.240 nan 0.000 0.540 13 S N -0.059 115.660 115.700 0.032 0.000 2.524 13 S HA 0.247 4.718 4.470 0.001 0.000 0.216 13 S C 0.749 175.359 174.600 0.017 0.000 0.987 13 S CA -0.553 57.661 58.200 0.025 0.000 0.909 13 S CB -0.070 63.140 63.200 0.017 0.000 0.781 13 S HN 0.203 nan 8.310 nan 0.000 0.521 14 K N 2.632 123.043 120.400 0.019 0.000 2.126 14 K HA 0.491 4.812 4.320 0.001 0.000 0.257 14 K C -2.571 174.028 176.600 -0.003 0.000 1.007 14 K CA -2.488 53.807 56.287 0.013 0.000 0.928 14 K CB -0.290 32.238 32.500 0.046 0.000 1.013 14 K HN 0.102 nan 8.250 nan 0.000 0.473 15 P HA 0.030 nan 4.420 nan 0.000 0.278 15 P C -0.565 176.705 177.300 -0.049 0.000 1.270 15 P CA -0.338 62.702 63.100 -0.100 0.000 0.800 15 P CB 0.421 31.939 31.700 -0.303 0.000 1.142 16 V N 0.533 120.399 119.914 -0.081 0.000 2.531 16 V HA 0.288 4.409 4.120 0.001 0.000 0.301 16 V C -0.099 175.910 176.094 -0.141 0.000 1.034 16 V CA -0.544 61.676 62.300 -0.133 0.000 0.865 16 V CB 1.315 33.016 31.823 -0.203 0.000 0.995 16 V HN 0.267 nan 8.190 nan 0.000 0.424 17 L N 5.556 126.689 121.223 -0.150 0.000 2.260 17 L HA 0.491 4.831 4.340 0.001 0.000 0.289 17 L C -0.449 176.361 176.870 -0.100 0.000 1.057 17 L CA -0.457 54.315 54.840 -0.112 0.000 0.811 17 L CB 1.215 43.200 42.059 -0.124 0.000 1.184 17 L HN 0.491 nan 8.230 nan 0.000 0.429 18 L N 6.062 127.255 121.223 -0.051 0.000 2.264 18 L HA 0.450 4.790 4.340 0.001 0.000 0.287 18 L C -0.529 176.349 176.870 0.014 0.000 1.039 18 L CA 0.032 54.867 54.840 -0.009 0.000 0.829 18 L CB 0.603 42.670 42.059 0.014 0.000 1.211 18 L HN 0.409 nan 8.230 nan 0.000 0.427 19 L N 6.191 127.437 121.223 0.038 0.000 2.312 19 L HA 0.480 4.821 4.340 0.001 0.000 0.281 19 L C -0.707 176.219 176.870 0.094 0.000 1.070 19 L CA -0.580 54.298 54.840 0.062 0.000 0.805 19 L CB 1.046 43.144 42.059 0.064 0.000 1.174 19 L HN 0.548 nan 8.230 nan 0.000 0.434 20 L N 2.873 124.140 121.223 0.074 0.000 2.406 20 L HA 0.348 4.688 4.340 0.001 0.000 0.270 20 L C -0.201 176.770 176.870 0.167 0.000 0.982 20 L CA -0.911 53.946 54.840 0.028 0.000 0.843 20 L CB 1.280 43.132 42.059 -0.344 0.000 1.225 20 L HN 0.636 nan 8.230 nan 0.000 0.412 21 H N 0.803 120.115 119.070 0.403 0.000 2.730 21 H HA 0.562 5.118 4.556 0.001 0.000 0.376 21 H C 0.572 176.085 175.328 0.309 0.000 1.299 21 H CA -0.172 56.053 56.048 0.296 0.000 1.447 21 H CB 0.423 30.290 29.762 0.175 0.000 1.493 21 H HN 0.549 nan 8.280 nan 0.000 0.619 22 G N -0.314 108.764 108.800 0.464 0.000 2.580 22 G HA2 0.295 4.256 3.960 0.001 0.000 0.278 22 G HA3 0.295 4.256 3.960 0.001 0.000 0.278 22 G C -0.441 174.621 174.900 0.270 0.000 1.212 22 G CA -0.617 44.633 45.100 0.249 0.000 0.939 22 G HN 0.785 nan 8.290 nan 0.000 0.513 23 T N -0.025 114.593 114.554 0.106 0.000 2.933 23 T HA 0.353 4.703 4.350 0.001 0.000 0.306 23 T C 1.659 176.395 174.700 0.060 0.000 1.045 23 T CA 1.693 63.828 62.100 0.057 0.000 1.143 23 T CB 0.628 69.493 68.868 -0.005 0.000 1.003 23 T HN 1.783 nan 8.240 nan 0.000 0.540 24 G N 2.261 111.063 108.800 0.004 0.000 2.347 24 G HA2 -0.227 3.733 3.960 0.001 0.000 0.247 24 G HA3 -0.227 3.733 3.960 0.001 0.000 0.247 24 G C 0.676 175.517 174.900 -0.099 0.000 1.037 24 G CA 0.321 45.398 45.100 -0.039 0.000 0.622 24 G HN 1.135 nan 8.290 nan 0.000 0.521 25 G N 0.386 109.130 108.800 -0.093 0.000 2.489 25 G HA2 0.584 4.544 3.960 0.001 0.000 0.271 25 G HA3 0.584 4.544 3.960 0.001 0.000 0.271 25 G C 0.116 174.635 174.900 -0.635 0.000 1.427 25 G CA 0.833 45.809 45.100 -0.207 0.000 1.057 25 G HN 1.558 nan 8.290 nan 0.000 0.532 26 N N -3.346 115.011 118.700 -0.573 0.000 3.449 26 N HA 0.124 4.865 4.740 0.001 0.000 0.312 26 N C 0.660 176.073 175.510 -0.161 0.000 1.582 26 N CA -0.112 52.587 53.050 -0.585 0.000 0.850 26 N CB 0.470 38.785 38.487 -0.286 0.000 1.822 26 N HN 0.421 nan 8.380 nan 0.000 0.577 27 E N -0.116 120.073 120.200 -0.019 0.000 2.478 27 E HA -0.013 4.337 4.350 0.001 0.000 0.198 27 E C 0.702 177.339 176.600 0.062 0.000 1.046 27 E CA 0.792 57.259 56.400 0.112 0.000 0.870 27 E CB -0.291 29.476 29.700 0.110 0.000 0.818 27 E HN 0.665 nan 8.360 nan 0.000 0.527 28 L N 0.317 121.544 121.223 0.007 0.000 2.515 28 L HA 0.074 4.414 4.340 0.001 0.000 0.223 28 L C 1.589 178.453 176.870 -0.010 0.000 1.079 28 L CA 0.190 55.026 54.840 -0.007 0.000 0.857 28 L CB -0.039 42.004 42.059 -0.027 0.000 1.050 28 L HN -0.132 nan 8.230 nan 0.000 0.476 29 D N 1.313 121.710 120.400 -0.006 0.000 2.116 29 D HA -0.177 4.463 4.640 0.001 0.000 0.193 29 D C 2.080 178.371 176.300 -0.015 0.000 0.998 29 D CA 1.548 55.540 54.000 -0.013 0.000 0.836 29 D CB -0.053 40.750 40.800 0.004 0.000 0.951 29 D HN 0.282 nan 8.370 nan 0.000 0.449 30 L N 0.297 121.531 121.223 0.018 0.000 2.592 30 L HA 0.125 4.466 4.340 0.001 0.000 0.227 30 L C 2.171 179.027 176.870 -0.023 0.000 1.127 30 L CA -0.162 54.676 54.840 -0.002 0.000 0.884 30 L CB -0.021 42.066 42.059 0.047 0.000 1.065 30 L HN 0.015 nan 8.230 nan 0.000 0.457 31 L N 0.805 122.013 121.223 -0.025 0.000 2.010 31 L HA -0.228 4.113 4.340 0.001 0.000 0.219 31 L C -0.136 176.697 176.870 -0.062 0.000 1.077 31 L CA 1.933 56.745 54.840 -0.046 0.000 0.773 31 L CB -1.789 40.242 42.059 -0.048 0.000 0.892 31 L HN 0.278 nan 8.230 nan 0.000 0.436 32 P HA -0.174 nan 4.420 nan 0.000 0.219 32 P C 1.809 179.063 177.300 -0.077 0.000 1.146 32 P CA 1.287 64.346 63.100 -0.069 0.000 0.808 32 P CB 0.002 31.661 31.700 -0.068 0.000 0.779 33 L N -1.421 119.756 121.223 -0.078 0.000 2.141 33 L HA -0.112 4.228 4.340 0.001 0.000 0.209 33 L C 2.406 179.218 176.870 -0.097 0.000 1.094 33 L CA 1.354 56.146 54.840 -0.080 0.000 0.763 33 L CB -1.059 40.964 42.059 -0.061 0.000 0.908 33 L HN -0.014 nan 8.230 nan 0.000 0.437 34 A N 0.053 122.814 122.820 -0.098 0.000 1.897 34 A HA -0.204 4.116 4.320 0.001 0.000 0.215 34 A C 2.137 179.641 177.584 -0.132 0.000 1.181 34 A CA 1.388 53.348 52.037 -0.129 0.000 0.620 34 A CB -0.372 18.555 19.000 -0.123 0.000 0.821 34 A HN 0.346 nan 8.150 nan 0.000 0.443 35 E N -0.234 119.903 120.200 -0.105 0.000 2.065 35 E HA -0.222 4.128 4.350 0.001 0.000 0.201 35 E C 1.798 178.342 176.600 -0.093 0.000 1.016 35 E CA 1.842 58.187 56.400 -0.092 0.000 0.818 35 E CB -0.297 29.359 29.700 -0.075 0.000 0.749 35 E HN 0.698 nan 8.360 nan 0.000 0.453 36 I N -0.347 120.166 120.570 -0.094 0.000 2.202 36 I HA -0.236 3.934 4.170 0.001 0.000 0.242 36 I C 2.191 178.239 176.117 -0.116 0.000 1.091 36 I CA 0.639 61.886 61.300 -0.087 0.000 1.368 36 I CB -0.059 37.895 38.000 -0.077 0.000 1.058 36 I HN 0.024 nan 8.210 nan 0.000 0.410 37 V N -0.642 119.169 119.914 -0.171 0.000 2.323 37 V HA -0.155 3.966 4.120 0.001 0.000 0.244 37 V C 0.459 176.332 176.094 -0.368 0.000 1.041 37 V CA 1.467 63.594 62.300 -0.288 0.000 1.025 37 V CB -0.305 31.288 31.823 -0.384 0.000 0.656 37 V HN 0.396 nan 8.190 nan 0.000 0.451 38 D N -1.622 118.597 120.400 -0.300 0.000 2.351 38 D HA 0.150 4.790 4.640 0.001 0.000 0.235 38 D C 1.038 177.273 176.300 -0.109 0.000 1.331 38 D CA 0.585 54.480 54.000 -0.177 0.000 0.959 38 D CB 1.227 41.923 40.800 -0.174 0.000 1.432 38 D HN 0.200 nan 8.370 nan 0.000 0.544 39 S N 1.940 117.594 115.700 -0.076 0.000 2.400 39 S HA -0.177 4.294 4.470 0.001 0.000 0.232 39 S C 1.159 175.723 174.600 -0.060 0.000 1.025 39 S CA 0.779 58.938 58.200 -0.069 0.000 0.993 39 S CB 0.037 63.206 63.200 -0.052 0.000 0.808 39 S HN 0.404 nan 8.310 nan 0.000 0.478 40 E N 1.749 121.927 120.200 -0.037 0.000 2.502 40 E HA 0.383 4.733 4.350 0.001 0.000 0.194 40 E C 0.530 177.109 176.600 -0.034 0.000 1.062 40 E CA 0.383 56.767 56.400 -0.027 0.000 0.867 40 E CB -0.138 29.560 29.700 -0.003 0.000 0.888 40 E HN 0.693 nan 8.360 nan 0.000 0.510 41 A N 0.816 123.603 122.820 -0.056 0.000 2.312 41 A HA 0.454 4.775 4.320 0.001 0.000 0.328 41 A C 0.339 177.845 177.584 -0.130 0.000 1.158 41 A CA -0.498 51.501 52.037 -0.062 0.000 0.821 41 A CB 0.986 19.963 19.000 -0.040 0.000 1.170 41 A HN -0.004 nan 8.150 nan 0.000 0.490 42 S N -0.350 115.266 115.700 -0.139 0.000 2.573 42 S HA 0.399 4.870 4.470 0.001 0.000 0.277 42 S C -0.140 174.262 174.600 -0.331 0.000 1.346 42 S CA -0.160 57.879 58.200 -0.268 0.000 1.034 42 S CB 0.639 63.747 63.200 -0.154 0.000 0.879 42 S HN 0.631 nan 8.310 nan 0.000 0.528 43 V N 3.266 122.877 119.914 -0.504 0.000 2.577 43 V HA 0.453 4.574 4.120 0.001 0.000 0.303 43 V C -1.017 174.886 176.094 -0.318 0.000 1.042 43 V CA -0.671 61.419 62.300 -0.349 0.000 0.872 43 V CB 1.642 33.304 31.823 -0.269 0.000 0.998 43 V HN 0.646 nan 8.190 nan 0.000 0.423 44 L N 4.420 125.570 121.223 -0.122 0.000 2.342 44 L HA 0.765 5.105 4.340 0.001 0.000 0.276 44 L C -0.234 176.702 176.870 0.109 0.000 0.997 44 L CA 0.385 55.275 54.840 0.083 0.000 0.838 44 L CB 1.785 43.904 42.059 0.099 0.000 1.224 44 L HN 0.643 nan 8.230 nan 0.000 0.416 45 S N 4.150 119.945 115.700 0.158 0.000 2.552 45 S HA 0.840 5.311 4.470 0.001 0.000 0.314 45 S C -0.978 173.774 174.600 0.254 0.000 1.099 45 S CA -0.472 57.828 58.200 0.167 0.000 1.070 45 S CB 1.031 64.292 63.200 0.102 0.000 0.998 45 S HN 0.412 nan 8.310 nan 0.000 0.474 46 V N 5.289 125.376 119.914 0.290 0.000 2.715 46 V HA 0.621 4.741 4.120 0.001 0.000 0.310 46 V C 0.244 176.548 176.094 0.350 0.000 1.054 46 V CA -1.045 61.437 62.300 0.303 0.000 0.928 46 V CB 1.816 33.798 31.823 0.266 0.000 1.007 46 V HN 0.851 nan 8.190 nan 0.000 0.437 47 R N 1.673 122.295 120.500 0.204 0.000 2.474 47 R HA 0.601 4.941 4.340 0.001 0.000 0.295 47 R C 0.297 176.527 176.300 -0.117 0.000 0.980 47 R CA -0.256 55.939 56.100 0.158 0.000 0.934 47 R CB 1.479 31.800 30.300 0.035 0.000 1.101 47 R HN 0.963 nan 8.270 nan 0.000 0.469 48 G N 1.724 110.173 108.800 -0.586 0.000 2.554 48 G HA2 -0.051 3.910 3.960 0.001 0.000 0.238 48 G HA3 -0.051 3.910 3.960 0.001 0.000 0.238 48 G C 0.024 174.758 174.900 -0.276 0.000 1.259 48 G CA -0.486 44.099 45.100 -0.859 0.000 0.843 48 G HN 0.885 nan 8.290 nan 0.000 0.582 49 N N -0.826 117.795 118.700 -0.131 0.000 2.270 49 N HA 0.143 4.884 4.740 0.001 0.000 0.198 49 N C -0.285 175.216 175.510 -0.016 0.000 1.117 49 N CA -0.278 52.746 53.050 -0.043 0.000 0.845 49 N CB 0.608 39.103 38.487 0.014 0.000 0.980 49 N HN 0.145 nan 8.380 nan 0.000 0.486 50 V N 1.716 121.601 119.914 -0.048 0.000 2.555 50 V HA 0.397 4.518 4.120 0.001 0.000 0.302 50 V C -0.219 175.844 176.094 -0.053 0.000 1.038 50 V CA -0.703 61.585 62.300 -0.021 0.000 0.887 50 V CB 2.351 34.175 31.823 0.002 0.000 0.991 50 V HN 0.068 nan 8.190 nan 0.000 0.434 51 L N 3.583 124.787 121.223 -0.032 0.000 2.322 51 L HA 0.629 4.969 4.340 0.001 0.000 0.279 51 L C 0.023 176.875 176.870 -0.031 0.000 1.036 51 L CA -0.257 54.560 54.840 -0.039 0.000 0.807 51 L CB 1.682 43.723 42.059 -0.029 0.000 1.226 51 L HN 0.695 nan 8.230 nan 0.000 0.433 52 E N 3.896 124.074 120.200 -0.037 0.000 2.731 52 E HA 0.169 4.519 4.350 0.001 0.000 0.248 52 E C -0.965 175.620 176.600 -0.024 0.000 1.084 52 E CA -0.424 55.961 56.400 -0.026 0.000 0.776 52 E CB 0.342 30.022 29.700 -0.032 0.000 1.404 52 E HN 0.666 nan 8.360 nan 0.000 0.395 53 N N 2.236 120.925 118.700 -0.018 0.000 2.783 53 N HA -0.183 4.557 4.740 0.001 0.000 0.247 53 N C 0.151 175.647 175.510 -0.024 0.000 1.089 53 N CA 1.295 54.335 53.050 -0.018 0.000 0.690 53 N CB -1.738 36.740 38.487 -0.015 0.000 0.991 53 N HN 0.955 nan 8.380 nan 0.000 0.552 57 R N 0.177 120.580 120.500 -0.161 0.000 2.817 57 R HA 0.548 4.889 4.340 0.001 0.000 0.268 57 R C -0.257 175.805 176.300 -0.396 0.000 1.027 57 R CA -0.784 55.169 56.100 -0.246 0.000 0.928 57 R CB 1.055 31.223 30.300 -0.220 0.000 1.228 57 R HN 0.292 nan 8.270 nan 0.000 0.469 58 F N 0.342 120.158 119.950 -0.225 0.000 2.569 58 F HA 0.219 4.746 4.527 0.001 0.000 0.295 58 F C 0.335 176.172 175.800 0.061 0.000 1.115 58 F CA 0.405 58.345 58.000 -0.100 0.000 1.450 58 F CB 0.477 39.442 39.000 -0.058 0.000 1.107 58 F HN 0.312 nan 8.300 nan 0.000 0.563 59 F N -2.719 117.266 119.950 0.059 0.000 2.703 59 F HA 0.520 5.047 4.527 0.000 0.000 0.308 59 F C -0.541 175.267 175.800 0.013 0.000 1.126 59 F CA -2.208 55.811 58.000 0.031 0.000 0.959 59 F CB 0.665 39.661 39.000 -0.007 0.000 1.297 59 F HN -0.469 nan 8.300 nan 0.000 0.441 60 R N 1.674 122.304 120.500 0.217 0.000 2.734 60 R HA 0.477 4.817 4.340 0.001 0.000 0.266 60 R C -0.142 176.295 176.300 0.228 0.000 1.044 60 R CA -0.456 55.727 56.100 0.139 0.000 1.128 60 R CB 0.675 31.057 30.300 0.136 0.000 1.010 60 R HN 0.928 nan 8.270 nan 0.000 0.461 61 R N 1.275 121.870 120.500 0.159 0.000 2.912 61 R HA 0.363 4.703 4.340 0.001 0.000 0.262 61 R C 0.106 176.501 176.300 0.159 0.000 1.057 61 R CA -0.953 55.300 56.100 0.254 0.000 0.981 61 R CB 0.799 31.263 30.300 0.274 0.000 1.201 61 R HN 0.449 nan 8.270 nan 0.000 0.484 62 L N -0.773 120.538 121.223 0.148 0.000 2.537 62 L HA 0.492 4.833 4.340 0.001 0.000 0.224 62 L C 0.639 177.545 176.870 0.060 0.000 1.065 62 L CA 0.392 55.284 54.840 0.087 0.000 0.860 62 L CB 0.591 42.696 42.059 0.076 0.000 1.086 62 L HN 0.836 nan 8.230 nan 0.000 0.482 63 A N 0.175 123.032 122.820 0.062 0.000 2.557 63 A HA 0.463 4.783 4.320 0.001 0.000 0.292 63 A C -1.253 176.362 177.584 0.051 0.000 1.139 63 A CA -0.592 51.468 52.037 0.039 0.000 0.665 63 A CB 0.731 19.742 19.000 0.017 0.000 1.285 63 A HN 0.138 nan 8.150 nan 0.000 0.433 64 E N -0.033 120.186 120.200 0.032 0.000 2.373 64 E HA 0.421 4.771 4.350 0.001 0.000 0.267 64 E C 0.855 177.465 176.600 0.017 0.000 1.032 64 E CA 0.234 56.660 56.400 0.044 0.000 0.889 64 E CB 0.517 30.227 29.700 0.017 0.000 0.984 64 E HN 2.313 nan 8.360 nan 0.000 0.425 65 G N 3.341 112.163 108.800 0.037 0.000 2.184 65 G HA2 -0.274 3.686 3.960 0.001 0.000 0.264 65 G HA3 -0.274 3.686 3.960 0.001 0.000 0.264 65 G C 0.144 174.808 174.900 -0.392 0.000 0.975 65 G CA 0.398 45.420 45.100 -0.130 0.000 0.642 65 G HN 0.573 nan 8.290 nan 0.000 0.536 66 I N 1.070 121.498 120.570 -0.237 0.000 2.448 66 I HA 0.458 4.628 4.170 0.001 0.000 0.281 66 I C -0.414 175.712 176.117 0.015 0.000 1.027 66 I CA -1.081 60.083 61.300 -0.227 0.000 1.111 66 I CB 0.873 38.827 38.000 -0.078 0.000 1.236 66 I HN -0.130 nan 8.210 nan 0.000 0.452 67 F N 2.992 123.015 119.950 0.122 0.000 2.375 67 F HA 0.219 4.746 4.527 0.001 0.000 0.333 67 F C 1.004 176.883 175.800 0.132 0.000 1.104 67 F CA -1.307 56.804 58.000 0.186 0.000 1.149 67 F CB 0.370 39.497 39.000 0.212 0.000 1.190 67 F HN 0.410 nan 8.300 nan 0.000 0.533 68 D N 2.227 122.849 120.400 0.370 0.000 2.398 68 D HA -0.034 4.607 4.640 0.001 0.000 0.250 68 D C 1.086 177.505 176.300 0.198 0.000 1.287 68 D CA 0.352 54.488 54.000 0.225 0.000 0.992 68 D CB 0.188 41.103 40.800 0.191 0.000 1.071 68 D HN 0.738 nan 8.370 nan 0.000 0.514 69 E N 2.745 123.041 120.200 0.160 0.000 2.118 69 E HA -0.230 4.120 4.350 0.001 0.000 0.195 69 E C 1.432 178.080 176.600 0.081 0.000 0.992 69 E CA 0.861 57.331 56.400 0.117 0.000 0.804 69 E CB 0.188 29.953 29.700 0.108 0.000 0.741 69 E HN 0.670 nan 8.360 nan 0.000 0.458 70 E N 0.278 120.527 120.200 0.082 0.000 2.085 70 E HA -0.265 4.085 4.350 0.001 0.000 0.194 70 E C 1.625 178.283 176.600 0.096 0.000 0.994 70 E CA 1.681 58.124 56.400 0.071 0.000 0.801 70 E CB -0.061 29.666 29.700 0.045 0.000 0.743 70 E HN 0.210 nan 8.360 nan 0.000 0.453 71 D N -0.200 120.270 120.400 0.116 0.000 2.149 71 D HA -0.138 4.502 4.640 0.001 0.000 0.201 71 D C 2.127 178.535 176.300 0.179 0.000 0.972 71 D CA 0.623 54.736 54.000 0.188 0.000 0.835 71 D CB -0.105 40.814 40.800 0.198 0.000 0.966 71 D HN 0.209 nan 8.370 nan 0.000 0.476 72 L N 0.394 121.627 121.223 0.016 0.000 1.989 72 L HA -0.119 4.221 4.340 0.001 0.000 0.211 72 L C 2.155 178.905 176.870 -0.201 0.000 1.071 72 L CA 1.616 56.274 54.840 -0.304 0.000 0.749 72 L CB -0.585 41.126 42.059 -0.580 0.000 0.890 72 L HN 0.127 nan 8.230 nan 0.000 0.431 73 I N -1.125 119.384 120.570 -0.101 0.000 2.151 73 I HA -0.349 3.821 4.170 0.001 0.000 0.243 73 I C 2.318 178.412 176.117 -0.039 0.000 1.080 73 I CA 1.953 63.172 61.300 -0.135 0.000 1.339 73 I CB -0.471 37.527 38.000 -0.003 0.000 1.039 73 I HN 0.378 nan 8.210 nan 0.000 0.409 74 F N 1.693 121.606 119.950 -0.061 0.000 2.113 74 F HA -0.167 4.361 4.527 0.002 0.000 0.297 74 F C 2.540 178.341 175.800 0.002 0.000 1.103 74 F CA 1.494 59.487 58.000 -0.011 0.000 1.248 74 F CB -0.212 38.797 39.000 0.015 0.000 0.999 74 F HN -0.133 nan 8.300 nan 0.000 0.475 75 R N 0.076 120.536 120.500 -0.068 0.000 2.148 75 R HA -0.036 4.305 4.340 0.001 0.000 0.223 75 R C 2.041 178.257 176.300 -0.140 0.000 1.088 75 R CA 1.442 57.457 56.100 -0.142 0.000 0.985 75 R CB -1.765 28.609 30.300 0.123 0.000 0.880 75 R HN 0.313 nan 8.270 nan 0.000 0.451 76 T N 1.300 115.771 114.554 -0.140 0.000 2.746 76 T HA -0.115 4.236 4.350 0.001 0.000 0.267 76 T C 1.807 176.492 174.700 -0.025 0.000 1.039 76 T CA 1.295 63.334 62.100 -0.100 0.000 1.142 76 T CB 0.019 68.762 68.868 -0.208 0.000 0.866 76 T HN 0.269 nan 8.240 nan 0.000 0.444 77 K N 0.950 121.319 120.400 -0.052 0.000 2.097 77 K HA -0.119 4.202 4.320 0.001 0.000 0.205 77 K C 2.394 178.895 176.600 -0.166 0.000 1.050 77 K CA 1.340 57.603 56.287 -0.040 0.000 0.938 77 K CB -0.055 32.447 32.500 0.003 0.000 0.718 77 K HN 0.440 nan 8.250 nan 0.000 0.442 78 E N 0.458 120.490 120.200 -0.280 0.000 2.072 78 E HA -0.198 4.153 4.350 0.001 0.000 0.191 78 E C 2.062 178.606 176.600 -0.094 0.000 0.985 78 E CA 0.775 57.018 56.400 -0.262 0.000 0.801 78 E CB -0.023 29.393 29.700 -0.473 0.000 0.750 78 E HN 0.216 nan 8.360 nan 0.000 0.452 79 L N 1.667 122.849 121.223 -0.069 0.000 2.056 79 L HA -0.123 4.218 4.340 0.001 0.000 0.207 79 L C 1.980 178.876 176.870 0.044 0.000 1.078 79 L CA 1.942 56.800 54.840 0.030 0.000 0.749 79 L CB -0.899 41.158 42.059 -0.004 0.000 0.901 79 L HN 0.130 nan 8.230 nan 0.000 0.433 80 N N -0.249 118.408 118.700 -0.071 0.000 2.069 80 N HA -0.256 4.485 4.740 0.001 0.000 0.191 80 N C 1.897 177.325 175.510 -0.136 0.000 1.031 80 N CA 1.544 54.495 53.050 -0.165 0.000 0.852 80 N CB -0.136 38.071 38.487 -0.467 0.000 1.018 80 N HN 0.428 nan 8.380 nan 0.000 0.423 81 E N -0.614 119.515 120.200 -0.119 0.000 2.153 81 E HA -0.122 4.228 4.350 0.001 0.000 0.194 81 E C 1.680 178.269 176.600 -0.018 0.000 0.988 81 E CA 0.697 57.049 56.400 -0.081 0.000 0.811 81 E CB -0.560 29.101 29.700 -0.066 0.000 0.746 81 E HN 0.448 nan 8.360 nan 0.000 0.466 82 F N 0.637 120.528 119.950 -0.097 0.000 2.126 82 F HA -0.156 4.372 4.527 0.001 0.000 0.299 82 F C 1.726 177.493 175.800 -0.056 0.000 1.096 82 F CA 1.464 59.419 58.000 -0.075 0.000 1.255 82 F CB -0.305 38.662 39.000 -0.055 0.000 0.997 82 F HN 0.041 nan 8.300 nan 0.000 0.479 83 L N -0.146 121.035 121.223 -0.070 0.000 2.042 83 L HA -0.250 4.090 4.340 0.001 0.000 0.210 83 L C 2.223 178.975 176.870 -0.196 0.000 1.076 83 L CA 1.540 56.316 54.840 -0.106 0.000 0.749 83 L CB -0.999 41.077 42.059 0.029 0.000 0.893 83 L HN 0.075 nan 8.230 nan 0.000 0.432 84 D N -0.093 120.201 120.400 -0.176 0.000 2.106 84 D HA -0.194 4.446 4.640 0.001 0.000 0.191 84 D C 2.242 178.382 176.300 -0.267 0.000 0.997 84 D CA 1.219 55.102 54.000 -0.195 0.000 0.834 84 D CB -0.088 40.621 40.800 -0.150 0.000 0.956 84 D HN 0.226 nan 8.370 nan 0.000 0.448 85 E N 0.143 120.169 120.200 -0.290 0.000 2.107 85 E HA 0.008 4.358 4.350 0.001 0.000 0.191 85 E C 2.046 178.375 176.600 -0.451 0.000 0.982 85 E CA 0.789 56.998 56.400 -0.319 0.000 0.809 85 E CB -0.386 29.170 29.700 -0.240 0.000 0.756 85 E HN 0.230 nan 8.360 nan 0.000 0.459 86 A N 1.340 123.798 122.820 -0.603 0.000 1.898 86 A HA -0.041 4.279 4.320 0.001 0.000 0.216 86 A C 2.400 179.666 177.584 -0.529 0.000 1.181 86 A CA 1.896 53.618 52.037 -0.525 0.000 0.620 86 A CB -0.596 18.056 19.000 -0.580 0.000 0.819 86 A HN 0.248 nan 8.150 nan 0.000 0.442 87 A N -0.182 122.148 122.820 -0.817 0.000 1.940 87 A HA -0.191 4.129 4.320 0.001 0.000 0.219 87 A C 2.116 179.203 177.584 -0.828 0.000 1.176 87 A CA 1.905 53.044 52.037 -1.497 0.000 0.631 87 A CB -0.394 17.989 19.000 -1.029 0.000 0.814 87 A HN 0.550 nan 8.150 nan 0.000 0.446 88 K N -1.031 119.050 120.400 -0.532 0.000 2.116 88 K HA -0.103 4.217 4.320 0.001 0.000 0.203 88 K C 2.094 178.475 176.600 -0.365 0.000 1.052 88 K CA 1.290 57.355 56.287 -0.371 0.000 0.952 88 K CB -0.006 32.325 32.500 -0.283 0.000 0.729 88 K HN 0.520 nan 8.250 nan 0.000 0.446 89 E N 0.283 120.200 120.200 -0.473 0.000 2.072 89 E HA -0.133 4.217 4.350 0.001 0.000 0.190 89 E C 0.839 177.095 176.600 -0.574 0.000 0.982 89 E CA 1.464 57.523 56.400 -0.568 0.000 0.803 89 E CB -0.004 29.200 29.700 -0.827 0.000 0.755 89 E HN 0.378 nan 8.360 nan 0.000 0.453 90 Y N 0.443 120.527 120.300 -0.361 0.000 2.458 90 Y HA 0.269 4.819 4.550 0.001 0.000 0.256 90 Y C -0.279 175.463 175.900 -0.264 0.000 1.159 90 Y CA -0.494 57.357 58.100 -0.414 0.000 1.261 90 Y CB 0.679 38.577 38.460 -0.936 0.000 1.119 90 Y HN -0.237 nan 8.280 nan 0.000 0.524 91 K N 0.733 121.038 120.400 -0.158 0.000 3.974 91 K HA -0.228 4.093 4.320 0.001 0.000 0.280 91 K C -1.061 175.574 176.600 0.059 0.000 0.949 91 K CA 0.719 56.956 56.287 -0.084 0.000 0.817 91 K CB -2.614 29.884 32.500 -0.002 0.000 1.535 91 K HN 0.553 nan 8.250 nan 0.000 0.444 92 F N -1.966 117.983 119.950 -0.001 0.000 2.620 92 F HA 0.584 5.112 4.527 0.001 0.000 0.320 92 F C 0.010 175.820 175.800 0.017 0.000 1.069 92 F CA -1.979 56.054 58.000 0.055 0.000 0.953 92 F CB 1.008 40.097 39.000 0.148 0.000 1.322 92 F HN -0.067 nan 8.300 nan 0.000 0.479 93 D N 1.776 122.372 120.400 0.327 0.000 2.346 93 D HA 0.055 4.695 4.640 0.001 0.000 0.267 93 D C 1.216 177.644 176.300 0.213 0.000 1.320 93 D CA 0.206 54.308 54.000 0.170 0.000 0.951 93 D CB 0.730 41.611 40.800 0.136 0.000 1.079 93 D HN 0.726 nan 8.370 nan 0.000 0.509 94 R N 3.281 123.796 120.500 0.026 0.000 2.241 94 R HA -0.030 4.310 4.340 0.001 0.000 0.224 94 R C 0.455 176.798 176.300 0.071 0.000 1.101 94 R CA 1.087 57.203 56.100 0.027 0.000 0.995 94 R CB -0.008 30.230 30.300 -0.103 0.000 0.870 94 R HN 0.272 nan 8.270 nan 0.000 0.463 95 N N -0.132 118.605 118.700 0.062 0.000 2.235 95 N HA 0.021 4.762 4.740 0.001 0.000 0.209 95 N C -0.601 174.946 175.510 0.061 0.000 1.122 95 N CA 0.121 53.203 53.050 0.052 0.000 0.845 95 N CB 0.542 39.049 38.487 0.033 0.000 1.004 95 N HN 0.102 nan 8.380 nan 0.000 0.499 96 N N 0.768 119.513 118.700 0.075 0.000 2.664 96 N HA 0.274 5.015 4.740 0.001 0.000 0.287 96 N C -1.509 174.006 175.510 0.009 0.000 1.869 96 N CA -0.106 52.965 53.050 0.035 0.000 0.832 96 N CB 0.251 38.757 38.487 0.032 0.000 1.293 96 N HN -0.009 nan 8.380 nan 0.000 0.498 97 I N 0.534 121.119 120.570 0.026 0.000 2.354 97 I HA 0.407 4.578 4.170 0.001 0.000 0.292 97 I C -0.282 175.818 176.117 -0.028 0.000 0.989 97 I CA -1.131 60.172 61.300 0.004 0.000 1.188 97 I CB 1.981 40.020 38.000 0.064 0.000 1.342 97 I HN -0.203 nan 8.210 nan 0.000 0.457 98 V N 5.837 125.709 119.914 -0.071 0.000 2.357 98 V HA 0.476 4.596 4.120 0.001 0.000 0.284 98 V C 0.552 176.662 176.094 0.026 0.000 1.018 98 V CA -0.594 61.688 62.300 -0.030 0.000 0.841 98 V CB 1.410 33.164 31.823 -0.116 0.000 0.991 98 V HN 0.864 nan 8.190 nan 0.000 0.437 99 A N 6.517 129.374 122.820 0.062 0.000 2.371 99 A HA 0.757 5.078 4.320 0.001 0.000 0.257 99 A C -0.339 177.282 177.584 0.062 0.000 1.089 99 A CA -0.136 51.928 52.037 0.044 0.000 0.794 99 A CB 0.211 19.230 19.000 0.032 0.000 1.029 99 A HN 0.782 nan 8.150 nan 0.000 0.488 100 I N 1.928 122.528 120.570 0.049 0.000 2.439 100 I HA 0.501 4.672 4.170 0.001 0.000 0.283 100 I C 0.428 176.613 176.117 0.113 0.000 1.023 100 I CA -0.155 61.196 61.300 0.085 0.000 1.100 100 I CB 2.016 40.063 38.000 0.078 0.000 1.238 100 I HN 0.743 nan 8.210 nan 0.000 0.445 101 G N 4.788 113.677 108.800 0.148 0.000 2.591 101 G HA2 0.521 4.482 3.960 0.001 0.000 0.306 101 G HA3 0.521 4.482 3.960 0.001 0.000 0.306 101 G C -2.208 172.867 174.900 0.293 0.000 1.334 101 G CA -0.396 44.792 45.100 0.146 0.000 0.981 101 G HN 0.362 nan 8.290 nan 0.000 0.491 102 Y N 2.604 122.979 120.300 0.124 0.000 2.335 102 Y HA 0.558 5.109 4.550 0.001 0.000 0.338 102 Y C 0.907 176.867 175.900 0.100 0.000 0.977 102 Y CA 0.162 58.333 58.100 0.119 0.000 1.114 102 Y CB 1.691 40.171 38.460 0.034 0.000 1.182 102 Y HN 1.128 nan 8.280 nan 0.000 0.463 103 S N 3.555 118.972 115.700 -0.472 0.000 4.139 103 S HA -0.406 4.064 4.470 0.001 0.000 0.603 103 S C 1.771 176.296 174.600 -0.126 0.000 1.897 103 S CA 1.936 59.876 58.200 -0.433 0.000 4.241 103 S CB -1.707 61.006 63.200 -0.811 0.000 0.221 103 S HN 1.076 nan 8.310 nan 0.000 0.488 104 N N 1.398 120.038 118.700 -0.101 0.000 2.061 104 N HA -0.143 4.598 4.740 0.001 0.000 0.193 104 N C 1.924 177.437 175.510 0.006 0.000 1.030 104 N CA 2.072 55.086 53.050 -0.061 0.000 0.856 104 N CB -1.147 37.278 38.487 -0.103 0.000 1.023 104 N HN 0.705 nan 8.380 nan 0.000 0.424 105 G N 0.316 109.142 108.800 0.044 0.000 2.469 105 G HA2 -0.220 3.741 3.960 0.001 0.000 0.220 105 G HA3 -0.220 3.741 3.960 0.001 0.000 0.220 105 G C 1.599 176.419 174.900 -0.134 0.000 1.136 105 G CA 1.111 46.136 45.100 -0.126 0.000 0.759 105 G HN 0.546 nan 8.290 nan 0.000 0.562 106 A N 0.975 123.778 122.820 -0.029 0.000 1.969 106 A HA -0.035 4.285 4.320 0.001 0.000 0.218 106 A C 2.270 179.833 177.584 -0.035 0.000 1.169 106 A CA 1.708 53.739 52.037 -0.011 0.000 0.635 106 A CB -0.324 18.703 19.000 0.044 0.000 0.810 106 A HN 0.345 nan 8.150 nan 0.000 0.445 107 N N -0.087 118.608 118.700 -0.009 0.000 2.120 107 N HA -0.101 4.639 4.740 0.001 0.000 0.188 107 N C 1.579 177.059 175.510 -0.049 0.000 1.024 107 N CA 1.448 54.500 53.050 0.004 0.000 0.852 107 N CB -0.395 38.149 38.487 0.095 0.000 1.003 107 N HN 0.604 nan 8.380 nan 0.000 0.424 108 I N 0.536 121.095 120.570 -0.018 0.000 2.617 108 I HA -0.091 4.079 4.170 0.001 0.000 0.256 108 I C 1.899 177.930 176.117 -0.143 0.000 1.167 108 I CA 0.415 61.654 61.300 -0.102 0.000 1.469 108 I CB 0.033 37.961 38.000 -0.120 0.000 1.098 108 I HN 0.025 nan 8.210 nan 0.000 0.436 109 A N 0.607 123.342 122.820 -0.142 0.000 1.930 109 A HA -0.115 4.206 4.320 0.001 0.000 0.217 109 A C 2.453 180.008 177.584 -0.048 0.000 1.175 109 A CA 1.542 53.529 52.037 -0.083 0.000 0.627 109 A CB -0.898 18.064 19.000 -0.063 0.000 0.815 109 A HN 0.505 nan 8.150 nan 0.000 0.443 110 A N -0.924 121.838 122.820 -0.097 0.000 1.930 110 A HA -0.079 4.241 4.320 0.001 0.000 0.217 110 A C 2.445 179.887 177.584 -0.236 0.000 1.175 110 A CA 2.017 53.955 52.037 -0.165 0.000 0.627 110 A CB -0.859 17.984 19.000 -0.262 0.000 0.815 110 A HN 0.522 nan 8.150 nan 0.000 0.443 111 S N -0.689 114.890 115.700 -0.201 0.000 2.402 111 S HA -0.063 4.408 4.470 0.001 0.000 0.229 111 S C 1.883 176.576 174.600 0.155 0.000 1.021 111 S CA 1.198 59.355 58.200 -0.073 0.000 0.974 111 S CB -0.482 62.629 63.200 -0.147 0.000 0.800 111 S HN 0.501 nan 8.310 nan 0.000 0.484 112 L N 0.803 122.092 121.223 0.109 0.000 2.017 112 L HA -0.092 4.248 4.340 0.001 0.000 0.208 112 L C 2.374 179.406 176.870 0.271 0.000 1.073 112 L CA 1.230 56.209 54.840 0.230 0.000 0.745 112 L CB -0.500 41.647 42.059 0.145 0.000 0.894 112 L HN 0.339 nan 8.230 nan 0.000 0.432 113 L N -1.647 119.703 121.223 0.212 0.000 2.042 113 L HA -0.249 4.092 4.340 0.001 0.000 0.210 113 L C 2.547 179.604 176.870 0.312 0.000 1.076 113 L CA 1.202 56.189 54.840 0.246 0.000 0.749 113 L CB -0.577 41.624 42.059 0.238 0.000 0.893 113 L HN 0.124 nan 8.230 nan 0.000 0.432 114 F N -0.109 119.852 119.950 0.018 0.000 2.102 114 F HA -0.203 4.325 4.527 0.001 0.000 0.298 114 F C 2.520 178.188 175.800 -0.220 0.000 1.105 114 F CA 1.527 59.466 58.000 -0.103 0.000 1.239 114 F CB -0.864 38.044 39.000 -0.153 0.000 0.991 114 F HN 0.131 nan 8.300 nan 0.000 0.474 115 H N -3.767 115.303 119.070 -0.001 0.000 2.544 115 H HA 0.141 4.697 4.556 0.001 0.000 0.269 115 H C -0.702 174.277 175.328 -0.582 0.000 0.970 115 H CA 0.683 56.499 56.048 -0.388 0.000 1.219 115 H CB 0.096 29.439 29.762 -0.699 0.000 1.421 115 H HN 0.093 nan 8.280 nan 0.000 0.555 116 Y N -0.049 120.353 120.300 0.170 0.000 2.307 116 Y HA 0.135 4.685 4.550 0.001 0.000 0.323 116 Y C 0.478 176.428 175.900 0.084 0.000 1.100 116 Y CA -0.804 57.362 58.100 0.110 0.000 1.140 116 Y CB 1.478 39.996 38.460 0.096 0.000 1.159 116 Y HN 0.087 nan 8.280 nan 0.000 0.436 117 E N 1.164 121.484 120.200 0.201 0.000 2.110 117 E HA -0.176 4.174 4.350 0.001 0.000 0.193 117 E C 0.440 177.119 176.600 0.131 0.000 0.988 117 E CA 1.173 57.653 56.400 0.134 0.000 0.804 117 E CB 0.108 29.862 29.700 0.090 0.000 0.745 117 E HN 0.600 nan 8.360 nan 0.000 0.458 118 N N 0.278 119.057 118.700 0.132 0.000 2.270 118 N HA 0.136 4.876 4.740 0.001 0.000 0.198 118 N C 1.173 176.729 175.510 0.077 0.000 1.117 118 N CA 0.483 53.586 53.050 0.088 0.000 0.845 118 N CB 0.657 39.179 38.487 0.057 0.000 0.980 118 N HN 0.098 nan 8.380 nan 0.000 0.486 119 A N 0.667 123.552 122.820 0.110 0.000 1.873 119 A HA 0.098 4.418 4.320 0.001 0.000 0.215 119 A C 0.967 178.599 177.584 0.080 0.000 1.186 119 A CA 0.936 53.017 52.037 0.073 0.000 0.616 119 A CB -0.006 19.067 19.000 0.122 0.000 0.823 119 A HN 0.187 nan 8.150 nan 0.000 0.442 120 L N -2.694 118.592 121.223 0.106 0.000 2.333 120 L HA 0.413 4.753 4.340 0.001 0.000 0.263 120 L C 0.771 177.712 176.870 0.118 0.000 1.014 120 L CA -0.552 54.350 54.840 0.104 0.000 0.820 120 L CB 2.149 44.275 42.059 0.113 0.000 1.352 120 L HN 0.250 nan 8.230 nan 0.000 0.421 121 K N 0.195 120.665 120.400 0.115 0.000 2.276 121 K HA 0.355 4.676 4.320 0.001 0.000 0.198 121 K C 0.361 177.111 176.600 0.251 0.000 1.052 121 K CA 0.673 57.050 56.287 0.150 0.000 0.984 121 K CB 0.620 33.184 32.500 0.106 0.000 0.836 121 K HN 0.766 nan 8.250 nan 0.000 0.490 122 G N -0.832 108.118 108.800 0.249 0.000 2.649 122 G HA2 0.673 4.634 3.960 0.001 0.000 0.290 122 G HA3 0.673 4.634 3.960 0.001 0.000 0.290 122 G C -1.848 173.247 174.900 0.325 0.000 1.426 122 G CA -0.542 44.813 45.100 0.424 0.000 0.794 122 G HN 0.211 nan 8.290 nan 0.000 0.483 123 A N -0.634 122.423 122.820 0.395 0.000 2.488 123 A HA 0.660 4.980 4.320 0.001 0.000 0.295 123 A C -1.263 176.422 177.584 0.168 0.000 1.045 123 A CA -0.434 51.741 52.037 0.229 0.000 0.703 123 A CB 1.800 20.879 19.000 0.132 0.000 1.271 123 A HN 1.404 nan 8.150 nan 0.000 0.400 124 V N 3.478 123.456 119.914 0.106 0.000 2.348 124 V HA 0.345 4.466 4.120 0.001 0.000 0.270 124 V C -0.338 175.699 176.094 -0.094 0.000 1.037 124 V CA -0.011 62.261 62.300 -0.047 0.000 0.872 124 V CB 0.680 32.459 31.823 -0.074 0.000 1.002 124 V HN 0.659 nan 8.190 nan 0.000 0.464 125 L N 5.689 126.832 121.223 -0.132 0.000 2.277 125 L HA 0.505 4.845 4.340 0.001 0.000 0.284 125 L C -0.146 176.655 176.870 -0.114 0.000 1.028 125 L CA -0.496 54.289 54.840 -0.092 0.000 0.835 125 L CB 0.637 42.648 42.059 -0.080 0.000 1.215 125 L HN 0.564 nan 8.230 nan 0.000 0.425 126 H N 4.448 123.599 119.070 0.134 0.000 2.705 126 H HA 0.215 4.772 4.556 0.001 0.000 0.291 126 H C -0.004 175.488 175.328 0.274 0.000 1.085 126 H CA -0.247 55.950 56.048 0.250 0.000 1.357 126 H CB 0.446 30.433 29.762 0.375 0.000 1.419 126 H HN 0.598 nan 8.280 nan 0.000 0.462 127 H N 0.577 119.703 119.070 0.094 0.000 2.819 127 H HA -0.113 4.443 4.556 0.001 0.000 0.323 127 H C -2.300 173.039 175.328 0.019 0.000 1.243 127 H CA -0.215 55.855 56.048 0.036 0.000 1.163 127 H CB -1.042 28.712 29.762 -0.013 0.000 1.493 127 H HN 0.524 nan 8.280 nan 0.000 0.434 131 P HA 0.065 nan 4.420 nan 0.000 0.218 131 P C 0.293 177.663 177.300 0.116 0.000 1.152 131 P CA 0.762 63.861 63.100 -0.001 0.000 0.826 131 P CB 0.672 32.167 31.700 -0.342 0.000 0.790 132 R N -0.878 119.688 120.500 0.110 0.000 2.584 132 R HA 0.469 4.810 4.340 0.001 0.000 0.276 132 R C -0.270 176.173 176.300 0.237 0.000 1.046 132 R CA -0.647 55.569 56.100 0.193 0.000 0.906 132 R CB 2.676 33.095 30.300 0.199 0.000 1.215 132 R HN -0.075 nan 8.270 nan 0.000 0.449 133 R N 0.418 120.999 120.500 0.135 0.000 2.787 133 R HA 0.650 4.991 4.340 0.001 0.000 0.271 133 R C -0.071 176.259 176.300 0.049 0.000 0.993 133 R CA 0.005 56.163 56.100 0.096 0.000 0.993 133 R CB 1.917 32.254 30.300 0.063 0.000 1.155 133 R HN 0.869 nan 8.270 nan 0.000 0.486 137 L N 2.391 123.468 121.223 -0.243 0.000 2.456 137 L HA 0.836 5.176 4.340 0.001 0.000 0.257 137 L C 0.783 177.541 176.870 -0.186 0.000 1.162 137 L CA -0.525 54.130 54.840 -0.308 0.000 0.808 137 L CB 0.782 42.578 42.059 -0.438 0.000 1.136 137 L HN 0.902 nan 8.230 nan 0.000 0.466 138 A N 1.508 124.239 122.820 -0.149 0.000 2.386 138 A HA 0.062 4.382 4.320 0.001 0.000 0.246 138 A C 0.059 177.613 177.584 -0.050 0.000 1.089 138 A CA -0.226 51.772 52.037 -0.065 0.000 0.790 138 A CB -0.046 18.949 19.000 -0.008 0.000 1.042 138 A HN 0.752 nan 8.150 nan 0.000 0.497 139 N N 0.254 118.943 118.700 -0.017 0.000 2.422 139 N HA 0.303 5.044 4.740 0.001 0.000 0.264 139 N C -0.317 175.204 175.510 0.018 0.000 1.063 139 N CA -0.021 53.024 53.050 -0.007 0.000 0.959 139 N CB 0.246 38.732 38.487 -0.001 0.000 1.087 139 N HN 0.485 nan 8.380 nan 0.000 0.483 140 L N 2.166 123.401 121.223 0.019 0.000 3.017 140 L HA 0.429 4.770 4.340 0.001 0.000 0.255 140 L C 0.678 177.576 176.870 0.048 0.000 1.247 140 L CA -0.585 54.283 54.840 0.047 0.000 1.038 140 L CB -0.067 42.028 42.059 0.059 0.000 1.380 140 L HN 0.497 nan 8.230 nan 0.000 0.548 141 A N 0.242 123.081 122.820 0.033 0.000 2.567 141 A HA 0.357 4.677 4.320 0.001 0.000 0.240 141 A C 1.536 179.144 177.584 0.039 0.000 1.053 141 A CA 0.902 52.957 52.037 0.030 0.000 0.755 141 A CB -0.217 18.795 19.000 0.019 0.000 0.978 141 A HN 0.723 nan 8.150 nan 0.000 0.507 142 G N 1.466 110.287 108.800 0.036 0.000 2.168 142 G HA2 -0.224 3.736 3.960 0.001 0.000 0.263 142 G HA3 -0.224 3.736 3.960 0.001 0.000 0.263 142 G C 0.199 175.137 174.900 0.062 0.000 0.977 142 G CA 0.755 45.876 45.100 0.035 0.000 0.659 142 G HN 0.776 nan 8.290 nan 0.000 0.533 143 K N 0.549 121.001 120.400 0.087 0.000 2.110 143 K HA 0.665 4.985 4.320 0.001 0.000 0.263 143 K C -0.244 176.454 176.600 0.164 0.000 0.975 143 K CA -0.412 55.958 56.287 0.138 0.000 0.895 143 K CB 1.776 34.364 32.500 0.146 0.000 1.060 143 K HN 0.096 nan 8.250 nan 0.000 0.448 144 S N 1.009 116.858 115.700 0.248 0.000 2.449 144 S HA 0.504 4.974 4.470 0.001 0.000 0.310 144 S C -0.552 174.410 174.600 0.604 0.000 1.096 144 S CA -0.785 57.633 58.200 0.362 0.000 1.095 144 S CB 1.303 64.597 63.200 0.155 0.000 1.007 144 S HN 0.259 nan 8.310 nan 0.000 0.474 145 V N 3.916 124.110 119.914 0.467 0.000 2.588 145 V HA 0.531 4.651 4.120 0.001 0.000 0.304 145 V C -1.134 174.900 176.094 -0.099 0.000 1.042 145 V CA -0.787 61.645 62.300 0.220 0.000 0.877 145 V CB 1.590 33.481 31.823 0.114 0.000 0.996 145 V HN 0.852 nan 8.190 nan 0.000 0.425 146 F N 5.936 125.475 119.950 -0.686 0.000 2.427 146 F HA 0.705 5.233 4.527 0.001 0.000 0.348 146 F C -0.437 175.021 175.800 -0.570 0.000 1.125 146 F CA -0.569 56.839 58.000 -0.986 0.000 0.989 146 F CB 0.927 38.843 39.000 -1.806 0.000 1.165 146 F HN 0.357 nan 8.300 nan 0.000 0.442 147 I N 6.079 126.116 120.570 -0.888 0.000 2.336 147 I HA 0.560 4.731 4.170 0.001 0.000 0.292 147 I C -0.301 175.265 176.117 -0.919 0.000 0.991 147 I CA -0.892 59.988 61.300 -0.700 0.000 1.227 147 I CB 1.641 39.336 38.000 -0.508 0.000 1.366 147 I HN 0.730 nan 8.210 nan 0.000 0.466 148 A N 5.570 128.049 122.820 -0.569 0.000 2.285 148 A HA 0.854 5.174 4.320 0.001 0.000 0.310 148 A C -0.340 176.989 177.584 -0.425 0.000 1.266 148 A CA -0.407 51.414 52.037 -0.360 0.000 0.832 148 A CB 0.862 19.919 19.000 0.095 0.000 1.163 148 A HN 0.804 nan 8.150 nan 0.000 0.499 149 A N 1.885 124.330 122.820 -0.624 0.000 2.356 149 A HA 0.907 5.227 4.320 0.001 0.000 0.323 149 A C 0.288 177.685 177.584 -0.311 0.000 1.119 149 A CA -0.119 51.541 52.037 -0.627 0.000 0.790 149 A CB 1.435 20.000 19.000 -0.725 0.000 1.273 149 A HN 1.606 nan 8.150 nan 0.000 0.452 150 G N -0.068 108.589 108.800 -0.238 0.000 2.417 150 G HA2 0.602 4.563 3.960 0.001 0.000 0.334 150 G HA3 0.602 4.563 3.960 0.001 0.000 0.334 150 G C -0.110 174.932 174.900 0.238 0.000 1.150 150 G CA 0.158 45.336 45.100 0.130 0.000 0.923 150 G HN 1.139 nan 8.290 nan 0.000 0.485 151 T N -1.371 113.306 114.554 0.204 0.000 2.938 151 T HA 0.438 4.789 4.350 0.001 0.000 0.285 151 T C 0.314 175.083 174.700 0.116 0.000 1.028 151 T CA -0.731 61.444 62.100 0.125 0.000 1.005 151 T CB 1.414 70.303 68.868 0.034 0.000 1.157 151 T HN 0.560 nan 8.240 nan 0.000 0.550 152 N N 0.604 119.351 118.700 0.078 0.000 2.735 152 N HA -0.145 4.596 4.740 0.001 0.000 0.248 152 N C -1.086 174.487 175.510 0.105 0.000 1.083 152 N CA 1.128 54.223 53.050 0.075 0.000 0.703 152 N CB -1.149 37.379 38.487 0.067 0.000 1.005 152 N HN 0.891 nan 8.380 nan 0.000 0.550 153 D N 0.174 120.647 120.400 0.123 0.000 2.471 153 D HA 0.282 4.923 4.640 0.001 0.000 0.245 153 D C -1.208 175.159 176.300 0.112 0.000 1.116 153 D CA -1.749 52.352 54.000 0.168 0.000 0.853 153 D CB 1.464 42.417 40.800 0.256 0.000 1.123 153 D HN -0.043 nan 8.370 nan 0.000 0.540 154 P HA -0.082 nan 4.420 nan 0.000 0.220 154 P C 1.358 178.653 177.300 -0.008 0.000 1.148 154 P CA 0.555 63.670 63.100 0.025 0.000 0.803 154 P CB 0.830 32.535 31.700 0.008 0.000 0.782 155 I N -0.932 119.612 120.570 -0.043 0.000 2.556 155 I HA -0.021 4.149 4.170 0.001 0.000 0.251 155 I C 1.366 177.504 176.117 0.034 0.000 1.105 155 I CA 0.623 61.868 61.300 -0.092 0.000 1.436 155 I CB -0.562 37.198 38.000 -0.401 0.000 1.139 155 I HN -0.103 nan 8.210 nan 0.000 0.438 156 C N 1.071 120.455 119.300 0.140 0.000 2.401 156 C HA 0.600 5.060 4.460 0.001 0.000 0.365 156 C C 0.754 175.819 174.990 0.125 0.000 1.250 156 C CA -0.880 58.239 59.018 0.169 0.000 2.131 156 C CB 0.245 28.142 27.740 0.262 0.000 2.445 156 C HN 0.471 nan 8.230 nan 0.000 0.550 157 S N 2.016 117.777 115.700 0.102 0.000 2.475 157 S HA 0.291 4.761 4.470 0.001 0.000 0.298 157 S C 0.619 175.288 174.600 0.115 0.000 1.119 157 S CA -0.436 57.815 58.200 0.085 0.000 1.085 157 S CB 1.509 64.741 63.200 0.054 0.000 1.028 157 S HN 0.708 nan 8.310 nan 0.000 0.489 158 S N 2.907 118.674 115.700 0.112 0.000 2.383 158 S HA -0.032 4.438 4.470 0.001 0.000 0.227 158 S C 2.240 176.932 174.600 0.153 0.000 1.026 158 S CA 1.202 59.503 58.200 0.168 0.000 0.981 158 S CB -0.781 62.419 63.200 0.001 0.000 0.818 158 S HN 0.966 nan 8.310 nan 0.000 0.472 159 A N 1.538 124.405 122.820 0.077 0.000 1.933 159 A HA -0.162 4.159 4.320 0.001 0.000 0.218 159 A C 2.007 179.638 177.584 0.079 0.000 1.175 159 A CA 1.942 54.018 52.037 0.064 0.000 0.628 159 A CB -0.656 18.364 19.000 0.033 0.000 0.814 159 A HN 0.505 nan 8.150 nan 0.000 0.444 160 E N 0.430 120.676 120.200 0.076 0.000 2.085 160 E HA -0.149 4.201 4.350 0.001 0.000 0.194 160 E C 2.070 178.718 176.600 0.080 0.000 0.994 160 E CA 1.983 58.425 56.400 0.070 0.000 0.801 160 E CB -0.330 29.408 29.700 0.063 0.000 0.743 160 E HN 0.488 nan 8.360 nan 0.000 0.453 161 S N 0.198 115.960 115.700 0.103 0.000 2.387 161 S HA -0.095 4.375 4.470 0.001 0.000 0.226 161 S C 1.712 176.357 174.600 0.074 0.000 1.026 161 S CA 1.123 59.360 58.200 0.062 0.000 0.972 161 S CB -0.266 62.947 63.200 0.022 0.000 0.814 161 S HN 0.366 nan 8.310 nan 0.000 0.477 162 E N 1.061 121.356 120.200 0.158 0.000 2.150 162 E HA -0.178 4.172 4.350 0.001 0.000 0.193 162 E C 2.129 178.778 176.600 0.082 0.000 0.985 162 E CA 0.846 57.330 56.400 0.140 0.000 0.814 162 E CB -0.098 29.698 29.700 0.159 0.000 0.752 162 E HN 0.610 nan 8.360 nan 0.000 0.466 163 E N 1.052 121.297 120.200 0.076 0.000 2.077 163 E HA -0.212 4.138 4.350 0.001 0.000 0.193 163 E C 2.178 178.826 176.600 0.080 0.000 0.989 163 E CA 0.607 57.047 56.400 0.066 0.000 0.800 163 E CB 0.022 29.759 29.700 0.063 0.000 0.746 163 E HN 0.126 nan 8.360 nan 0.000 0.452 164 L N 1.925 123.201 121.223 0.088 0.000 2.046 164 L HA -0.185 4.156 4.340 0.001 0.000 0.208 164 L C 2.410 179.333 176.870 0.088 0.000 1.077 164 L CA 2.114 57.025 54.840 0.119 0.000 0.747 164 L CB -0.634 41.470 42.059 0.074 0.000 0.896 164 L HN 0.053 nan 8.230 nan 0.000 0.432 165 K N -1.074 119.347 120.400 0.035 0.000 2.044 165 K HA -0.179 4.141 4.320 0.001 0.000 0.210 165 K C 1.896 178.513 176.600 0.027 0.000 1.049 165 K CA 2.143 58.436 56.287 0.011 0.000 0.927 165 K CB -0.215 32.283 32.500 -0.003 0.000 0.713 165 K HN 0.299 nan 8.250 nan 0.000 0.443 166 V N 1.636 121.571 119.914 0.034 0.000 2.358 166 V HA -0.227 3.894 4.120 0.001 0.000 0.246 166 V C 2.328 178.426 176.094 0.006 0.000 1.047 166 V CA 1.471 63.783 62.300 0.021 0.000 1.035 166 V CB -0.306 31.530 31.823 0.022 0.000 0.658 166 V HN 0.328 nan 8.190 nan 0.000 0.452 167 L N -0.713 120.519 121.223 0.016 0.000 2.012 167 L HA -0.235 4.105 4.340 0.001 0.000 0.210 167 L C 2.403 179.232 176.870 -0.068 0.000 1.073 167 L CA 1.723 56.539 54.840 -0.041 0.000 0.748 167 L CB -0.568 41.490 42.059 -0.001 0.000 0.891 167 L HN 0.299 nan 8.230 nan 0.000 0.431 168 L N -0.768 120.467 121.223 0.021 0.000 2.083 168 L HA -0.201 4.139 4.340 0.001 0.000 0.209 168 L C 2.488 179.362 176.870 0.008 0.000 1.083 168 L CA 1.145 56.004 54.840 0.032 0.000 0.752 168 L CB -0.450 41.664 42.059 0.092 0.000 0.899 168 L HN 0.295 nan 8.230 nan 0.000 0.433 169 E N 0.125 120.328 120.200 0.006 0.000 2.047 169 E HA -0.180 4.170 4.350 0.001 0.000 0.191 169 E C 1.831 178.425 176.600 -0.011 0.000 0.987 169 E CA 1.128 57.531 56.400 0.005 0.000 0.799 169 E CB 0.000 29.706 29.700 0.009 0.000 0.752 169 E HN 0.454 nan 8.360 nan 0.000 0.449 170 N N 0.505 119.188 118.700 -0.027 0.000 2.453 170 N HA -0.097 4.644 4.740 0.001 0.000 0.183 170 N C 1.312 176.791 175.510 -0.053 0.000 1.041 170 N CA 0.938 53.964 53.050 -0.039 0.000 0.900 170 N CB -0.115 38.343 38.487 -0.049 0.000 0.961 170 N HN 0.104 nan 8.380 nan 0.000 0.443 171 A N 0.541 123.322 122.820 -0.065 0.000 2.167 171 A HA 0.009 4.329 4.320 0.001 0.000 0.214 171 A C 0.517 178.085 177.584 -0.026 0.000 1.151 171 A CA 0.446 52.442 52.037 -0.068 0.000 0.735 171 A CB 0.025 18.967 19.000 -0.096 0.000 0.802 171 A HN 0.252 nan 8.150 nan 0.000 0.467 172 N N -3.106 115.588 118.700 -0.010 0.000 3.021 172 N HA -0.124 4.616 4.740 0.001 0.000 0.217 172 N C 0.145 175.670 175.510 0.025 0.000 0.922 172 N CA 0.867 53.920 53.050 0.006 0.000 1.016 172 N CB -1.870 36.619 38.487 0.004 0.000 1.050 172 N HN 0.725 nan 8.380 nan 0.000 0.560 173 A N 0.524 123.365 122.820 0.036 0.000 2.371 173 A HA 0.462 4.783 4.320 0.001 0.000 0.257 173 A C 0.592 178.215 177.584 0.066 0.000 1.089 173 A CA -0.077 51.998 52.037 0.063 0.000 0.794 173 A CB 0.288 19.337 19.000 0.082 0.000 1.029 173 A HN 0.202 nan 8.150 nan 0.000 0.488 174 N N 1.424 120.177 118.700 0.088 0.000 2.508 174 N HA 0.248 4.989 4.740 0.001 0.000 0.253 174 N C -0.759 174.834 175.510 0.138 0.000 1.145 174 N CA 0.149 53.259 53.050 0.099 0.000 0.973 174 N CB 0.759 39.304 38.487 0.095 0.000 1.305 174 N HN 0.335 nan 8.380 nan 0.000 0.506 175 V N 2.047 122.011 119.914 0.084 0.000 2.465 175 V HA 0.312 4.432 4.120 0.001 0.000 0.279 175 V C 0.907 177.008 176.094 0.013 0.000 1.045 175 V CA -0.251 62.073 62.300 0.040 0.000 0.938 175 V CB 1.542 33.363 31.823 -0.004 0.000 0.986 175 V HN 0.446 nan 8.190 nan 0.000 0.467 179 W N 3.964 124.868 121.300 -0.661 0.000 2.570 179 W HA 0.590 5.250 4.660 0.001 0.000 0.337 179 W C -0.308 175.944 176.519 -0.446 0.000 1.067 179 W CA -0.476 56.613 57.345 -0.428 0.000 1.229 179 W CB 1.567 30.877 29.460 -0.250 0.000 1.355 179 W HN 0.419 nan 8.180 nan 0.000 0.555 180 E N 0.942 121.196 120.200 0.090 0.000 2.359 180 E HA 0.210 4.560 4.350 0.001 0.000 0.266 180 E C -0.108 176.579 176.600 0.145 0.000 0.920 180 E CA -0.746 55.723 56.400 0.115 0.000 0.788 180 E CB 1.692 31.503 29.700 0.185 0.000 1.279 180 E HN 0.651 nan 8.360 nan 0.000 0.438 181 N N 0.504 119.272 118.700 0.113 0.000 2.338 181 N HA 0.157 4.898 4.740 0.001 0.000 0.251 181 N C 0.058 175.629 175.510 0.101 0.000 1.199 181 N CA -0.330 52.777 53.050 0.095 0.000 0.879 181 N CB 0.774 39.293 38.487 0.053 0.000 1.159 181 N HN -0.036 nan 8.380 nan 0.000 0.514 182 R N 1.196 121.774 120.500 0.129 0.000 2.633 182 R HA 0.282 4.622 4.340 0.001 0.000 0.348 182 R C 0.918 177.299 176.300 0.134 0.000 1.100 182 R CA 0.151 56.319 56.100 0.114 0.000 1.068 182 R CB 0.481 30.841 30.300 0.101 0.000 1.351 182 R HN 0.412 nan 8.270 nan 0.000 0.575 183 G N 0.814 109.716 108.800 0.171 0.000 2.584 183 G HA2 -0.389 3.572 3.960 0.001 0.000 0.229 183 G HA3 -0.389 3.572 3.960 0.001 0.000 0.229 183 G C 0.290 175.364 174.900 0.290 0.000 1.320 183 G CA 0.320 45.541 45.100 0.202 0.000 0.891 183 G HN 0.479 nan 8.290 nan 0.000 0.573 184 H N 1.224 120.371 119.070 0.128 0.000 2.535 184 H HA 0.249 4.806 4.556 0.001 0.000 0.273 184 H C 1.651 176.918 175.328 -0.101 0.000 0.983 184 H CA 1.625 57.696 56.048 0.039 0.000 1.238 184 H CB 0.049 29.843 29.762 0.053 0.000 1.412 184 H HN 0.427 nan 8.280 nan 0.000 0.562 185 Q N 0.518 120.310 119.800 -0.013 0.000 2.492 185 Q HA 0.085 4.425 4.340 0.001 0.000 0.238 185 Q C -0.020 175.865 176.000 -0.192 0.000 1.045 185 Q CA -0.105 55.641 55.803 -0.096 0.000 0.934 185 Q CB 0.802 29.523 28.738 -0.029 0.000 1.276 185 Q HN 0.388 nan 8.270 nan 0.000 0.521 186 L N 1.222 122.259 121.223 -0.310 0.000 2.367 186 L HA 0.149 4.489 4.340 0.001 0.000 0.275 186 L C 0.634 177.433 176.870 -0.119 0.000 1.129 186 L CA 0.145 54.811 54.840 -0.290 0.000 0.839 186 L CB 0.615 42.374 42.059 -0.500 0.000 1.133 186 L HN 0.530 nan 8.230 nan 0.000 0.453 190 E N 0.590 120.893 120.200 0.171 0.000 2.049 190 E HA -0.145 4.206 4.350 0.001 0.000 0.198 190 E C 2.495 179.146 176.600 0.084 0.000 1.007 190 E CA 2.147 58.646 56.400 0.164 0.000 0.809 190 E CB -0.040 29.843 29.700 0.305 0.000 0.749 190 E HN 0.255 nan 8.360 nan 0.000 0.450 191 V N 0.749 120.706 119.914 0.071 0.000 2.453 191 V HA -0.197 3.923 4.120 0.001 0.000 0.247 191 V C 2.072 178.137 176.094 -0.049 0.000 1.048 191 V CA 1.882 64.195 62.300 0.023 0.000 1.049 191 V CB -0.477 31.338 31.823 -0.014 0.000 0.672 191 V HN 0.261 nan 8.190 nan 0.000 0.457 192 E N -0.182 119.996 120.200 -0.036 0.000 2.077 192 E HA -0.190 4.161 4.350 0.001 0.000 0.193 192 E C 2.346 178.911 176.600 -0.058 0.000 0.989 192 E CA 0.849 57.229 56.400 -0.034 0.000 0.800 192 E CB -0.081 29.618 29.700 -0.002 0.000 0.746 192 E HN 0.371 nan 8.360 nan 0.000 0.452 193 K N 0.345 120.679 120.400 -0.111 0.000 2.057 193 K HA -0.086 4.235 4.320 0.001 0.000 0.206 193 K C 2.070 178.490 176.600 -0.300 0.000 1.050 193 K CA 0.967 57.170 56.287 -0.139 0.000 0.935 193 K CB -0.195 32.123 32.500 -0.303 0.000 0.715 193 K HN 0.061 nan 8.250 nan 0.000 0.439 194 A N 1.755 124.241 122.820 -0.557 0.000 1.877 194 A HA -0.208 4.112 4.320 0.001 0.000 0.216 194 A C 2.169 179.633 177.584 -0.200 0.000 1.186 194 A CA 1.890 53.402 52.037 -0.875 0.000 0.620 194 A CB -0.450 18.145 19.000 -0.674 0.000 0.822 194 A HN 0.299 nan 8.150 nan 0.000 0.443 195 K N -0.171 120.167 120.400 -0.103 0.000 2.063 195 K HA -0.247 4.074 4.320 0.001 0.000 0.208 195 K C 2.092 178.753 176.600 0.102 0.000 1.048 195 K CA 1.907 58.195 56.287 0.003 0.000 0.928 195 K CB -0.219 32.261 32.500 -0.033 0.000 0.713 195 K HN 0.649 nan 8.250 nan 0.000 0.442 196 E N -0.485 119.750 120.200 0.058 0.000 2.106 196 E HA -0.213 4.138 4.350 0.001 0.000 0.192 196 E C 1.839 178.515 176.600 0.127 0.000 0.984 196 E CA 1.187 57.636 56.400 0.081 0.000 0.806 196 E CB -0.277 29.462 29.700 0.065 0.000 0.750 196 E HN 0.538 nan 8.360 nan 0.000 0.458 197 W N 0.414 121.673 121.300 -0.069 0.000 2.379 197 W HA -0.262 4.398 4.660 0.001 0.000 0.307 197 W C 2.031 178.560 176.519 0.018 0.000 1.200 197 W CA 1.858 59.179 57.345 -0.039 0.000 1.297 197 W CB -0.736 28.663 29.460 -0.102 0.000 1.140 197 W HN 0.179 nan 8.180 nan 0.000 0.507 198 Y N 1.921 122.220 120.300 -0.002 0.000 2.151 198 Y HA -0.331 4.220 4.550 0.001 0.000 0.284 198 Y C 2.119 177.950 175.900 -0.114 0.000 1.166 198 Y CA 2.636 60.675 58.100 -0.102 0.000 1.163 198 Y CB -0.658 37.870 38.460 0.114 0.000 0.974 198 Y HN -0.078 nan 8.280 nan 0.000 0.511 199 D N -0.160 120.271 120.400 0.052 0.000 2.219 199 D HA -0.132 4.508 4.640 0.001 0.000 0.205 199 D C 1.877 178.073 176.300 -0.173 0.000 0.970 199 D CA 1.246 55.223 54.000 -0.039 0.000 0.851 199 D CB -0.100 40.728 40.800 0.048 0.000 0.943 199 D HN 0.481 nan 8.370 nan 0.000 0.488 200 K N 0.346 120.602 120.400 -0.239 0.000 2.098 200 K HA 0.130 4.451 4.320 0.001 0.000 0.203 200 K C 2.015 178.331 176.600 -0.473 0.000 1.051 200 K CA 0.759 56.879 56.287 -0.279 0.000 0.957 200 K CB 0.139 32.515 32.500 -0.207 0.000 0.738 200 K HN -0.019 nan 8.250 nan 0.000 0.447 201 A N 0.720 123.040 122.820 -0.834 0.000 2.119 201 A HA 0.105 4.425 4.320 0.001 0.000 0.216 201 A C 0.511 177.223 177.584 -1.454 0.000 1.152 201 A CA 0.817 52.102 52.037 -1.253 0.000 0.708 201 A CB -0.053 17.793 19.000 -1.923 0.000 0.805 201 A HN 0.130 nan 8.150 nan 0.000 0.460 202 F N 0.000 119.629 119.950 -0.536 0.000 2.286 202 F HA 0.000 4.527 4.527 0.001 0.000 0.279 202 F CA 0.000 57.727 58.000 -0.454 0.000 1.383 202 F CB 0.000 38.635 39.000 -0.608 0.000 1.145 202 F HN 0.000 nan 8.300 nan 0.000 0.574