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 1f3d_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQVS IScRSSSDGK TYLEWHLQKP GQSPKLLIYK DATA SEQUENCE VSKRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNA 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.292 176.300 -0.013 0.000 2.045 1 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 1 D CB 0.000 40.796 40.800 -0.007 0.000 0.688 2 V N 3.115 123.023 119.914 -0.009 0.000 2.421 2 V HA 0.167 4.287 4.120 0.000 0.000 0.271 2 V C 0.528 176.622 176.094 0.000 0.000 1.031 2 V CA -0.117 62.181 62.300 -0.002 0.000 1.032 2 V CB 0.059 31.894 31.823 0.019 0.000 1.009 2 V HN 0.392 nan 8.190 nan 0.000 0.477 3 L N 6.449 127.679 121.223 0.011 0.000 2.305 3 L HA 0.439 4.779 4.340 0.000 0.000 0.281 3 L C 0.066 176.953 176.870 0.028 0.000 1.085 3 L CA -0.183 54.670 54.840 0.023 0.000 0.813 3 L CB 1.029 43.105 42.059 0.028 0.000 1.157 3 L HN 0.460 nan 8.230 nan 0.000 0.436 4 M N 2.675 122.295 119.600 0.035 0.000 2.149 4 M HA 0.338 4.818 4.480 0.000 0.000 0.342 4 M C -0.412 175.931 176.300 0.070 0.000 1.068 4 M CA -0.315 55.008 55.300 0.038 0.000 0.991 4 M CB 1.245 33.851 32.600 0.010 0.000 1.596 4 M HN 0.411 nan 8.290 nan 0.000 0.439 5 T N 3.781 118.382 114.554 0.078 0.000 2.786 5 T HA 0.503 4.853 4.350 0.000 0.000 0.283 5 T C -0.158 174.610 174.700 0.113 0.000 0.992 5 T CA -0.607 61.546 62.100 0.089 0.000 0.954 5 T CB 1.485 70.399 68.868 0.076 0.000 0.934 5 T HN 0.489 nan 8.240 nan 0.000 0.440 6 Q N 1.975 121.849 119.800 0.123 0.000 2.312 6 Q HA 0.652 4.992 4.340 0.000 0.000 0.263 6 Q C -0.442 175.633 176.000 0.126 0.000 0.995 6 Q CA -0.884 55.012 55.803 0.156 0.000 0.853 6 Q CB 1.921 30.767 28.738 0.182 0.000 1.300 6 Q HN 0.786 nan 8.270 nan 0.000 0.448 7 T N -0.531 114.102 114.554 0.132 0.000 2.952 7 T HA 0.623 4.973 4.350 0.000 0.000 0.305 7 T C -2.763 171.989 174.700 0.085 0.000 1.064 7 T CA -1.957 60.198 62.100 0.091 0.000 1.008 7 T CB 1.767 70.679 68.868 0.073 0.000 1.078 7 T HN 0.221 nan 8.240 nan 0.000 0.459 8 P HA 0.461 nan 4.420 nan 0.000 0.282 8 P C 0.836 178.166 177.300 0.049 0.000 1.287 8 P CA -0.974 62.153 63.100 0.046 0.000 0.792 8 P CB 0.974 32.692 31.700 0.030 0.000 1.163 9 L N -1.045 120.198 121.223 0.033 0.000 2.131 9 L HA 0.024 4.364 4.340 0.000 0.000 0.206 9 L C 1.030 177.912 176.870 0.019 0.000 1.087 9 L CA 1.298 56.153 54.840 0.024 0.000 0.767 9 L CB -0.460 41.602 42.059 0.006 0.000 0.917 9 L HN 0.466 nan 8.230 nan 0.000 0.441 10 S N -0.581 115.130 115.700 0.018 0.000 2.540 10 S HA 0.605 5.075 4.470 0.000 0.000 0.275 10 S C -1.100 173.523 174.600 0.039 0.000 1.123 10 S CA -0.743 57.474 58.200 0.029 0.000 0.907 10 S CB 2.615 65.819 63.200 0.006 0.000 1.081 10 S HN 0.000 nan 8.310 nan 0.000 0.476 11 L N 2.453 123.711 121.223 0.058 0.000 2.415 11 L HA 0.644 4.984 4.340 0.000 0.000 0.268 11 L C -3.076 173.843 176.870 0.082 0.000 0.984 11 L CA -1.773 53.099 54.840 0.054 0.000 0.853 11 L CB 1.660 43.735 42.059 0.026 0.000 1.215 11 L HN 0.461 nan 8.230 nan 0.000 0.419 12 P HA 0.373 nan 4.420 nan 0.000 0.281 12 P C -1.173 176.183 177.300 0.092 0.000 1.252 12 P CA -0.156 63.031 63.100 0.146 0.000 0.778 12 P CB 1.235 33.059 31.700 0.207 0.000 0.895 13 V N 0.326 120.287 119.914 0.077 0.000 3.130 13 V HA 0.806 4.926 4.120 0.000 0.000 0.310 13 V C -0.595 175.515 176.094 0.027 0.000 1.158 13 V CA -0.935 61.389 62.300 0.039 0.000 1.029 13 V CB 2.124 33.959 31.823 0.021 0.000 1.057 13 V HN 0.410 nan 8.190 nan 0.000 0.436 14 S N 1.492 117.198 115.700 0.009 0.000 2.501 14 S HA 0.685 5.155 4.470 0.000 0.000 0.301 14 S C -0.385 174.211 174.600 -0.008 0.000 1.096 14 S CA -0.797 57.402 58.200 -0.002 0.000 1.063 14 S CB 1.024 64.221 63.200 -0.005 0.000 1.042 14 S HN 0.846 nan 8.310 nan 0.000 0.494 15 L N 4.024 125.241 121.223 -0.010 0.000 2.584 15 L HA 0.285 4.625 4.340 0.000 0.000 0.272 15 L C 1.605 178.463 176.870 -0.020 0.000 1.195 15 L CA 0.980 55.812 54.840 -0.012 0.000 0.920 15 L CB -0.118 41.935 42.059 -0.010 0.000 1.173 15 L HN 1.164 nan 8.230 nan 0.000 0.489 16 G N 1.849 110.632 108.800 -0.029 0.000 2.201 16 G HA2 -0.198 3.763 3.960 0.000 0.000 0.212 16 G HA3 -0.198 3.763 3.960 0.000 0.000 0.212 16 G C 0.073 174.948 174.900 -0.042 0.000 0.994 16 G CA -0.450 44.629 45.100 -0.035 0.000 0.644 16 G HN 0.575 nan 8.290 nan 0.000 0.508 17 D N 0.504 120.880 120.400 -0.040 0.000 2.360 17 D HA 0.454 5.095 4.640 0.000 0.000 0.242 17 D C 0.547 176.808 176.300 -0.066 0.000 1.184 17 D CA 0.314 54.288 54.000 -0.043 0.000 0.930 17 D CB 0.755 41.536 40.800 -0.032 0.000 1.161 17 D HN 0.452 nan 8.370 nan 0.000 0.447 18 Q N 0.925 120.686 119.800 -0.065 0.000 2.348 18 Q HA 0.509 4.849 4.340 0.000 0.000 0.265 18 Q C -1.160 174.790 176.000 -0.084 0.000 0.998 18 Q CA -0.689 55.063 55.803 -0.085 0.000 0.831 18 Q CB 1.119 29.814 28.738 -0.072 0.000 1.251 18 Q HN 0.359 nan 8.270 nan 0.000 0.456 19 V N 0.666 120.512 119.914 -0.112 0.000 3.046 19 V HA 0.914 5.034 4.120 0.000 0.000 0.316 19 V C -0.773 175.237 176.094 -0.140 0.000 1.104 19 V CA -0.667 61.566 62.300 -0.112 0.000 1.006 19 V CB 1.981 33.733 31.823 -0.118 0.000 1.058 19 V HN 0.793 nan 8.190 nan 0.000 0.440 20 S N 1.681 117.306 115.700 -0.125 0.000 2.619 20 S HA 0.773 5.244 4.470 0.000 0.000 0.280 20 S C -0.935 173.590 174.600 -0.125 0.000 1.150 20 S CA -0.638 57.480 58.200 -0.136 0.000 0.978 20 S CB 1.041 64.189 63.200 -0.086 0.000 1.041 20 S HN 0.816 nan 8.310 nan 0.000 0.485 21 I N 2.239 122.694 120.570 -0.190 0.000 2.525 21 I HA 0.569 4.739 4.170 0.000 0.000 0.301 21 I C 0.323 176.459 176.117 0.032 0.000 0.992 21 I CA -0.618 60.617 61.300 -0.108 0.000 1.162 21 I CB 2.064 39.941 38.000 -0.205 0.000 1.332 21 I HN 0.709 nan 8.210 nan 0.000 0.458 22 S N 4.143 119.950 115.700 0.178 0.000 2.501 22 S HA 0.587 5.057 4.470 0.000 0.000 0.301 22 S C -1.140 173.706 174.600 0.410 0.000 1.096 22 S CA -0.457 57.908 58.200 0.275 0.000 1.063 22 S CB 1.384 64.678 63.200 0.157 0.000 1.042 22 S HN 0.760 nan 8.310 nan 0.000 0.494 23 c N 5.725 124.595 118.600 0.450 0.000 2.516 23 c HA 0.740 5.310 4.570 0.000 0.000 0.338 23 c C -1.008 173.258 174.090 0.293 0.000 1.132 23 c CA -0.525 55.991 56.329 0.312 0.000 1.310 23 c CB 0.108 42.682 42.510 0.106 0.000 1.898 23 c HN 1.063 nan 8.230 nan 0.000 0.452 24 R N 3.517 124.136 120.500 0.198 0.000 2.686 24 R HA 0.684 5.024 4.340 0.000 0.000 0.286 24 R C -0.535 175.849 176.300 0.141 0.000 0.969 24 R CA -0.255 55.956 56.100 0.184 0.000 0.898 24 R CB 2.296 32.668 30.300 0.120 0.000 1.183 24 R HN 0.845 nan 8.270 nan 0.000 0.456 25 S N -0.135 115.661 115.700 0.161 0.000 2.525 25 S HA 0.119 4.589 4.470 0.000 0.000 0.290 25 S C 1.064 175.712 174.600 0.079 0.000 1.152 25 S CA -0.678 57.587 58.200 0.107 0.000 1.072 25 S CB 1.833 65.111 63.200 0.131 0.000 1.027 25 S HN 0.711 nan 8.310 nan 0.000 0.500 26 S N 2.431 118.162 115.700 0.051 0.000 2.442 26 S HA -0.079 4.391 4.470 0.000 0.000 0.236 26 S C 1.190 175.806 174.600 0.028 0.000 1.007 26 S CA 1.092 59.313 58.200 0.035 0.000 0.965 26 S CB -0.569 62.644 63.200 0.022 0.000 0.773 26 S HN 0.687 nan 8.310 nan 0.000 0.504 27 S N 0.224 115.966 115.700 0.070 0.000 2.818 27 S HA 0.200 4.670 4.470 0.000 0.000 0.251 27 S C 0.988 175.630 174.600 0.070 0.000 1.083 27 S CA -0.012 58.227 58.200 0.066 0.000 0.871 27 S CB -0.228 63.005 63.200 0.055 0.000 0.831 27 S HN 0.361 nan 8.310 nan 0.000 0.470 28 D N 1.765 122.226 120.400 0.102 0.000 2.392 28 D HA 0.063 4.704 4.640 0.000 0.000 0.228 28 D C 1.455 177.790 176.300 0.058 0.000 1.003 28 D CA 1.034 55.092 54.000 0.097 0.000 0.917 28 D CB -0.305 40.596 40.800 0.168 0.000 0.890 28 D HN 0.570 nan 8.370 nan 0.000 0.532 29 G N 0.583 109.412 108.800 0.049 0.000 2.179 29 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 29 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 29 G C 0.449 175.344 174.900 -0.010 0.000 0.977 29 G CA 0.557 45.670 45.100 0.022 0.000 0.641 29 G HN 0.409 nan 8.290 nan 0.000 0.533 30 K N -0.316 120.063 120.400 -0.034 0.000 2.267 30 K HA 0.696 5.017 4.320 0.000 0.000 0.236 30 K C -0.477 176.027 176.600 -0.161 0.000 1.030 30 K CA -0.401 55.785 56.287 -0.169 0.000 0.930 30 K CB 1.093 33.340 32.500 -0.422 0.000 1.182 30 K HN 0.037 nan 8.250 nan 0.000 0.474 31 T N 1.746 116.145 114.554 -0.257 0.000 2.892 31 T HA 0.240 4.590 4.350 0.000 0.000 0.311 31 T C -1.136 173.389 174.700 -0.292 0.000 1.033 31 T CA -0.554 61.456 62.100 -0.150 0.000 0.991 31 T CB -0.043 68.826 68.868 0.001 0.000 0.981 31 T HN 0.311 nan 8.240 nan 0.000 0.457 32 Y N 3.361 123.565 120.300 -0.160 0.000 2.636 32 Y HA 0.439 4.989 4.550 0.000 0.000 0.334 32 Y C 0.146 175.894 175.900 -0.254 0.000 1.286 32 Y CA -0.763 57.232 58.100 -0.174 0.000 1.688 32 Y CB -0.032 38.301 38.460 -0.211 0.000 1.662 32 Y HN 0.484 nan 8.280 nan 0.000 0.465 33 L N 2.479 123.587 121.223 -0.192 0.000 2.322 33 L HA 0.550 4.890 4.340 0.000 0.000 0.281 33 L C -0.769 176.006 176.870 -0.159 0.000 1.014 33 L CA -0.286 54.348 54.840 -0.342 0.000 0.815 33 L CB 1.280 42.887 42.059 -0.754 0.000 1.247 33 L HN 0.367 nan 8.230 nan 0.000 0.421 34 E N 3.316 123.442 120.200 -0.124 0.000 2.312 34 E HA 0.393 4.743 4.350 0.000 0.000 0.267 34 E C -1.933 174.556 176.600 -0.185 0.000 0.894 34 E CA -0.521 55.856 56.400 -0.038 0.000 0.773 34 E CB 1.828 31.585 29.700 0.094 0.000 1.241 34 E HN 0.477 nan 8.360 nan 0.000 0.432 35 W N 1.436 122.711 121.300 -0.042 0.000 2.600 35 W HA 0.351 5.011 4.660 0.000 0.000 0.325 35 W C -0.123 176.302 176.519 -0.157 0.000 1.034 35 W CA -0.404 56.972 57.345 0.053 0.000 1.226 35 W CB 1.274 30.797 29.460 0.105 0.000 1.379 35 W HN 0.357 nan 8.180 nan 0.000 0.466 36 H N 3.086 122.373 119.070 0.360 0.000 2.679 36 H HA 0.562 5.118 4.556 0.000 0.000 0.367 36 H C -1.282 174.128 175.328 0.137 0.000 1.162 36 H CA -1.097 55.059 56.048 0.180 0.000 1.181 36 H CB 2.842 32.687 29.762 0.138 0.000 1.693 36 H HN 0.260 nan 8.280 nan 0.000 0.538 37 L N 1.903 123.158 121.223 0.054 0.000 2.362 37 L HA 0.316 4.656 4.340 0.000 0.000 0.275 37 L C -0.658 176.162 176.870 -0.083 0.000 0.998 37 L CA -0.350 54.351 54.840 -0.231 0.000 0.820 37 L CB 1.899 43.694 42.059 -0.439 0.000 1.270 37 L HN 0.639 nan 8.230 nan 0.000 0.415 38 Q N 4.177 123.941 119.800 -0.060 0.000 2.310 38 Q HA 0.454 4.794 4.340 0.000 0.000 0.270 38 Q C -1.291 174.697 176.000 -0.020 0.000 1.025 38 Q CA -0.699 55.113 55.803 0.014 0.000 0.772 38 Q CB 1.537 30.361 28.738 0.144 0.000 1.253 38 Q HN 0.674 nan 8.270 nan 0.000 0.450 39 K N 3.972 124.363 120.400 -0.016 0.000 2.098 39 K HA 0.447 4.767 4.320 0.000 0.000 0.258 39 K C -2.346 174.260 176.600 0.011 0.000 0.973 39 K CA -1.974 54.310 56.287 -0.004 0.000 0.898 39 K CB 1.086 33.586 32.500 -0.001 0.000 1.057 39 K HN 0.500 nan 8.250 nan 0.000 0.447 40 P HA -0.089 nan 4.420 nan 0.000 0.261 40 P C 0.403 177.711 177.300 0.014 0.000 1.183 40 P CA 0.739 63.853 63.100 0.023 0.000 0.761 40 P CB 0.416 32.133 31.700 0.029 0.000 0.785 41 G N 1.958 110.765 108.800 0.011 0.000 2.148 41 G HA2 -0.227 3.734 3.960 0.000 0.000 0.254 41 G HA3 -0.227 3.734 3.960 0.000 0.000 0.254 41 G C -0.032 174.866 174.900 -0.002 0.000 0.981 41 G CA -0.069 45.033 45.100 0.004 0.000 0.670 41 G HN 0.638 nan 8.290 nan 0.000 0.528 42 Q N -0.298 119.499 119.800 -0.004 0.000 2.458 42 Q HA 0.633 4.973 4.340 0.000 0.000 0.282 42 Q C 0.276 176.263 176.000 -0.022 0.000 1.106 42 Q CA -0.248 55.548 55.803 -0.010 0.000 0.814 42 Q CB 1.936 30.671 28.738 -0.005 0.000 1.425 42 Q HN 0.555 nan 8.270 nan 0.000 0.437 43 S N 0.355 116.038 115.700 -0.030 0.000 2.603 43 S HA 0.471 4.941 4.470 0.000 0.000 0.268 43 S C -2.386 172.187 174.600 -0.044 0.000 1.317 43 S CA -1.051 57.119 58.200 -0.051 0.000 1.012 43 S CB 0.390 63.559 63.200 -0.053 0.000 0.926 43 S HN 0.260 nan 8.310 nan 0.000 0.539 44 P HA 0.321 nan 4.420 nan 0.000 0.271 44 P C -0.800 176.495 177.300 -0.008 0.000 1.233 44 P CA -0.404 62.677 63.100 -0.032 0.000 0.789 44 P CB 0.382 32.017 31.700 -0.108 0.000 0.951 45 K N 1.178 121.596 120.400 0.030 0.000 2.482 45 K HA 0.419 4.739 4.320 0.000 0.000 0.251 45 K C -1.218 175.367 176.600 -0.024 0.000 0.936 45 K CA -0.955 55.330 56.287 -0.002 0.000 0.791 45 K CB 1.099 33.592 32.500 -0.011 0.000 1.213 45 K HN 0.234 nan 8.250 nan 0.000 0.428 46 L N 5.319 126.425 121.223 -0.195 0.000 2.416 46 L HA 0.188 4.528 4.340 0.000 0.000 0.272 46 L C -0.056 176.667 176.870 -0.246 0.000 1.161 46 L CA 0.560 55.133 54.840 -0.446 0.000 0.845 46 L CB 0.524 42.064 42.059 -0.865 0.000 1.119 46 L HN 0.837 nan 8.230 nan 0.000 0.464 47 L N 4.687 125.801 121.223 -0.180 0.000 2.519 47 L HA 0.377 4.717 4.340 0.000 0.000 0.194 47 L C 0.114 177.038 176.870 0.091 0.000 1.072 47 L CA 0.089 54.882 54.840 -0.079 0.000 0.845 47 L CB 0.179 42.114 42.059 -0.206 0.000 1.138 47 L HN 0.452 nan 8.230 nan 0.000 0.487 48 I N -0.732 119.919 120.570 0.135 0.000 2.686 48 I HA 0.286 4.456 4.170 0.000 0.000 0.295 48 I C -1.374 174.915 176.117 0.286 0.000 1.114 48 I CA -0.833 60.621 61.300 0.256 0.000 1.038 48 I CB 2.495 40.656 38.000 0.269 0.000 1.238 48 I HN 0.007 nan 8.210 nan 0.000 0.420 49 Y N 1.857 122.189 120.300 0.054 0.000 2.609 49 Y HA 0.560 5.110 4.550 0.000 0.000 0.342 49 Y C -0.091 175.818 175.900 0.016 0.000 1.058 49 Y CA -1.476 56.632 58.100 0.013 0.000 1.055 49 Y CB 1.332 39.789 38.460 -0.006 0.000 1.292 49 Y HN 0.496 nan 8.280 nan 0.000 0.476 50 K N 1.830 122.217 120.400 -0.022 0.000 3.096 50 K HA -0.243 4.077 4.320 0.000 0.000 0.266 50 K C 0.249 176.773 176.600 -0.128 0.000 1.043 50 K CA 0.818 56.989 56.287 -0.193 0.000 0.758 50 K CB -1.480 30.818 32.500 -0.337 0.000 1.260 50 K HN 0.855 nan 8.250 nan 0.000 0.481 51 V N -3.426 116.468 119.914 -0.033 0.000 0.456 51 V HA -0.464 3.656 4.120 0.000 0.000 0.092 51 V C 1.162 177.341 176.094 0.141 0.000 2.503 51 V CA 2.670 65.027 62.300 0.095 0.000 3.694 51 V CB -1.387 30.527 31.823 0.152 0.000 0.970 51 V HN 0.808 nan 8.190 nan 0.000 1.019 52 S N -2.227 113.493 115.700 0.034 0.000 2.847 52 S HA 0.337 4.807 4.470 0.000 0.000 0.254 52 S C 0.052 174.636 174.600 -0.026 0.000 1.039 52 S CA -0.247 57.973 58.200 0.034 0.000 1.113 52 S CB 0.390 63.609 63.200 0.030 0.000 1.092 52 S HN 0.686 nan 8.310 nan 0.000 0.620 53 K N 2.114 122.427 120.400 -0.144 0.000 2.258 53 K HA 0.352 4.672 4.320 0.000 0.000 0.284 53 K C -0.189 176.395 176.600 -0.026 0.000 1.051 53 K CA -0.293 55.862 56.287 -0.220 0.000 0.923 53 K CB 0.877 32.967 32.500 -0.682 0.000 1.046 53 K HN 0.201 nan 8.250 nan 0.000 0.474 54 R N 2.368 122.916 120.500 0.080 0.000 2.340 54 R HA 0.124 4.464 4.340 0.000 0.000 0.300 54 R C -0.135 176.357 176.300 0.319 0.000 1.069 54 R CA -0.506 55.709 56.100 0.193 0.000 0.984 54 R CB 0.416 30.801 30.300 0.142 0.000 1.003 54 R HN 0.416 nan 8.270 nan 0.000 0.459 55 F N 1.522 121.599 119.950 0.211 0.000 2.450 55 F HA 0.041 4.568 4.527 0.000 0.000 0.339 55 F C 0.278 176.135 175.800 0.095 0.000 1.146 55 F CA -0.018 58.089 58.000 0.177 0.000 1.267 55 F CB 0.863 39.891 39.000 0.046 0.000 1.178 55 F HN 0.388 nan 8.300 nan 0.000 0.585 56 S N 3.311 118.553 115.700 -0.764 0.000 2.575 56 S HA 0.339 4.809 4.470 0.000 0.000 0.295 56 S C 0.950 175.267 174.600 -0.471 0.000 1.267 56 S CA 0.848 58.698 58.200 -0.584 0.000 1.074 56 S CB -0.183 62.642 63.200 -0.625 0.000 0.829 56 S HN 1.372 nan 8.310 nan 0.000 0.497 57 G N 1.966 110.652 108.800 -0.191 0.000 2.176 57 G HA2 -0.243 3.718 3.960 0.000 0.000 0.253 57 G HA3 -0.243 3.718 3.960 0.000 0.000 0.253 57 G C 0.090 174.992 174.900 0.004 0.000 0.979 57 G CA -0.030 45.018 45.100 -0.086 0.000 0.641 57 G HN 0.729 nan 8.290 nan 0.000 0.530 58 V N 3.757 123.693 119.914 0.037 0.000 2.432 58 V HA 0.409 4.529 4.120 0.000 0.000 0.271 58 V C -0.741 175.448 176.094 0.159 0.000 1.046 58 V CA -1.220 61.149 62.300 0.115 0.000 0.945 58 V CB 1.155 33.058 31.823 0.132 0.000 0.992 58 V HN 0.311 nan 8.190 nan 0.000 0.471 59 P HA 0.012 nan 4.420 nan 0.000 0.267 59 P C 0.500 177.923 177.300 0.205 0.000 1.201 59 P CA -0.054 63.161 63.100 0.192 0.000 0.775 59 P CB 0.654 32.476 31.700 0.203 0.000 0.854 60 D N 2.890 123.353 120.400 0.106 0.000 2.351 60 D HA -0.187 4.453 4.640 0.000 0.000 0.216 60 D C 1.336 177.656 176.300 0.033 0.000 0.968 60 D CA 0.686 54.730 54.000 0.073 0.000 0.899 60 D CB -0.191 40.630 40.800 0.035 0.000 0.907 60 D HN 0.541 nan 8.370 nan 0.000 0.514 61 R N -0.015 120.470 120.500 -0.026 0.000 2.237 61 R HA -0.002 4.338 4.340 0.000 0.000 0.219 61 R C 0.239 176.363 176.300 -0.293 0.000 1.080 61 R CA 0.246 56.234 56.100 -0.188 0.000 0.995 61 R CB -0.604 29.522 30.300 -0.290 0.000 0.875 61 R HN 0.041 nan 8.270 nan 0.000 0.462 62 F N 1.203 121.155 119.950 0.004 0.000 2.404 62 F HA 0.326 4.853 4.527 0.000 0.000 0.345 62 F C 0.361 176.151 175.800 -0.017 0.000 1.110 62 F CA -0.428 57.567 58.000 -0.008 0.000 1.130 62 F CB 1.810 40.833 39.000 0.038 0.000 1.129 62 F HN -0.069 nan 8.300 nan 0.000 0.500 63 S N 2.233 117.998 115.700 0.109 0.000 2.541 63 S HA 0.852 5.323 4.470 0.000 0.000 0.280 63 S C -0.622 173.983 174.600 0.008 0.000 1.112 63 S CA -0.516 57.713 58.200 0.049 0.000 0.925 63 S CB 1.508 64.709 63.200 0.002 0.000 1.067 63 S HN 0.910 nan 8.310 nan 0.000 0.479 64 G N 1.632 110.457 108.800 0.042 0.000 2.542 64 G HA2 0.711 4.671 3.960 0.000 0.000 0.311 64 G HA3 0.711 4.671 3.960 0.000 0.000 0.311 64 G C -0.770 174.197 174.900 0.111 0.000 1.298 64 G CA -0.356 44.783 45.100 0.066 0.000 0.973 64 G HN 1.298 nan 8.290 nan 0.000 0.487 65 S N -0.335 115.460 115.700 0.158 0.000 2.688 65 S HA 0.981 5.451 4.470 0.000 0.000 0.275 65 S C -0.041 174.692 174.600 0.222 0.000 1.175 65 S CA -0.081 58.207 58.200 0.147 0.000 0.818 65 S CB 1.716 64.956 63.200 0.065 0.000 1.157 65 S HN 2.554 nan 8.310 nan 0.000 0.482 66 G N -0.250 108.614 108.800 0.108 0.000 2.353 66 G HA2 0.500 4.460 3.960 0.000 0.000 0.424 66 G HA3 0.500 4.460 3.960 0.000 0.000 0.424 66 G C -0.785 174.010 174.900 -0.175 0.000 1.320 66 G CA 0.158 45.214 45.100 -0.074 0.000 0.995 66 G HN 2.380 nan 8.290 nan 0.000 0.580 67 S N -1.757 113.608 115.700 -0.558 0.000 2.586 67 S HA 0.787 5.257 4.470 0.000 0.000 0.277 67 S C 1.124 175.481 174.600 -0.405 0.000 1.131 67 S CA 0.722 58.735 58.200 -0.313 0.000 0.848 67 S CB 1.188 64.313 63.200 -0.124 0.000 1.091 67 S HN 3.000 nan 8.310 nan 0.000 0.453 68 G N 1.741 110.477 108.800 -0.107 0.000 4.862 68 G HA2 -0.395 3.565 3.960 0.000 0.000 0.344 68 G HA3 -0.395 3.565 3.960 0.000 0.000 0.344 68 G C 0.920 175.838 174.900 0.031 0.000 1.365 68 G CA 1.723 46.811 45.100 -0.020 0.000 1.066 68 G HN 2.138 nan 8.290 nan 0.000 0.808 69 T N 0.221 114.699 114.554 -0.126 0.000 3.130 69 T HA 0.324 4.674 4.350 0.000 0.000 0.288 69 T C -0.588 174.050 174.700 -0.104 0.000 0.936 69 T CA 0.954 63.065 62.100 0.018 0.000 0.897 69 T CB 0.188 69.080 68.868 0.040 0.000 1.178 69 T HN 0.480 nan 8.240 nan 0.000 0.543 70 D N 1.237 121.341 120.400 -0.493 0.000 2.492 70 D HA 0.438 5.078 4.640 0.000 0.000 0.248 70 D C -1.266 174.623 176.300 -0.686 0.000 1.101 70 D CA -0.183 53.605 54.000 -0.354 0.000 0.840 70 D CB 1.466 42.158 40.800 -0.181 0.000 1.209 70 D HN 0.252 nan 8.370 nan 0.000 0.524 71 F N 0.199 120.239 119.950 0.149 0.000 2.577 71 F HA 0.462 4.990 4.527 0.000 0.000 0.318 71 F C 0.459 176.460 175.800 0.335 0.000 1.065 71 F CA -0.585 57.558 58.000 0.238 0.000 0.929 71 F CB 2.389 41.550 39.000 0.267 0.000 1.237 71 F HN -0.080 nan 8.300 nan 0.000 0.468 72 T N 2.908 117.730 114.554 0.447 0.000 2.921 72 T HA 0.506 4.856 4.350 0.000 0.000 0.297 72 T C -1.623 173.041 174.700 -0.061 0.000 1.013 72 T CA -0.469 61.750 62.100 0.199 0.000 0.990 72 T CB 1.777 70.685 68.868 0.066 0.000 1.023 72 T HN 0.469 nan 8.240 nan 0.000 0.447 73 L N 3.329 124.235 121.223 -0.528 0.000 2.282 73 L HA 0.652 4.992 4.340 0.000 0.000 0.288 73 L C -0.691 175.925 176.870 -0.424 0.000 1.033 73 L CA -0.114 54.236 54.840 -0.817 0.000 0.807 73 L CB 0.641 41.694 42.059 -1.677 0.000 1.209 73 L HN 0.482 nan 8.230 nan 0.000 0.423 74 K N 6.417 126.665 120.400 -0.253 0.000 2.292 74 K HA 0.594 4.914 4.320 0.000 0.000 0.257 74 K C -1.294 175.197 176.600 -0.182 0.000 0.940 74 K CA -0.517 55.659 56.287 -0.185 0.000 0.811 74 K CB 2.104 34.532 32.500 -0.121 0.000 1.120 74 K HN 0.558 nan 8.250 nan 0.000 0.428 75 I N 2.387 122.817 120.570 -0.233 0.000 2.382 75 I HA 0.041 4.211 4.170 0.000 0.000 0.285 75 I C 1.197 177.168 176.117 -0.244 0.000 1.007 75 I CA -0.344 60.751 61.300 -0.341 0.000 1.142 75 I CB 1.787 39.558 38.000 -0.382 0.000 1.289 75 I HN 0.709 nan 8.210 nan 0.000 0.453 76 S N 3.575 119.141 115.700 -0.223 0.000 2.481 76 S HA 0.053 4.523 4.470 0.000 0.000 0.231 76 S C 1.064 175.583 174.600 -0.135 0.000 0.996 76 S CA 0.405 58.516 58.200 -0.149 0.000 0.942 76 S CB -0.079 63.051 63.200 -0.116 0.000 0.768 76 S HN 0.747 nan 8.310 nan 0.000 0.520 77 R N 0.651 121.049 120.500 -0.170 0.000 3.190 77 R HA 0.606 4.946 4.340 0.000 0.000 0.244 77 R C -0.692 175.524 176.300 -0.139 0.000 1.788 77 R CA -0.337 55.687 56.100 -0.127 0.000 1.160 77 R CB -0.499 29.743 30.300 -0.097 0.000 1.494 77 R HN 0.254 nan 8.270 nan 0.000 0.499 78 V N 2.019 121.863 119.914 -0.117 0.000 2.644 78 V HA 0.109 4.229 4.120 0.000 0.000 0.305 78 V C 0.831 176.899 176.094 -0.043 0.000 1.053 78 V CA 0.581 62.831 62.300 -0.083 0.000 1.186 78 V CB 1.125 32.921 31.823 -0.045 0.000 0.895 78 V HN 0.847 nan 8.190 nan 0.000 0.490 79 E N 2.838 123.029 120.200 -0.016 0.000 2.281 79 E HA 0.648 4.999 4.350 0.000 0.000 0.262 79 E C 0.980 177.606 176.600 0.043 0.000 0.933 79 E CA -0.258 56.149 56.400 0.010 0.000 0.809 79 E CB 1.960 31.669 29.700 0.016 0.000 1.242 79 E HN 0.615 nan 8.360 nan 0.000 0.418 80 A N 1.921 124.763 122.820 0.036 0.000 1.948 80 A HA -0.224 4.096 4.320 0.000 0.000 0.220 80 A C 1.564 179.186 177.584 0.064 0.000 1.177 80 A CA 1.904 53.966 52.037 0.041 0.000 0.636 80 A CB -0.545 18.471 19.000 0.026 0.000 0.815 80 A HN 0.677 nan 8.150 nan 0.000 0.449 81 E N 0.272 120.518 120.200 0.078 0.000 2.418 81 E HA -0.071 4.279 4.350 0.000 0.000 0.197 81 E C 0.676 177.366 176.600 0.151 0.000 1.026 81 E CA 0.914 57.373 56.400 0.099 0.000 0.862 81 E CB -0.046 29.717 29.700 0.104 0.000 0.799 81 E HN 0.573 nan 8.360 nan 0.000 0.518 82 D N -0.338 120.176 120.400 0.189 0.000 2.349 82 D HA 0.026 4.666 4.640 0.000 0.000 0.215 82 D C 0.087 176.563 176.300 0.293 0.000 1.016 82 D CA 0.130 54.319 54.000 0.316 0.000 0.870 82 D CB 0.182 41.175 40.800 0.322 0.000 0.917 82 D HN 0.192 nan 8.370 nan 0.000 0.524 83 L N 0.683 122.012 121.223 0.176 0.000 2.410 83 L HA 0.457 4.797 4.340 0.000 0.000 0.273 83 L C 1.178 178.113 176.870 0.107 0.000 1.152 83 L CA 0.112 55.045 54.840 0.155 0.000 0.855 83 L CB 0.887 43.004 42.059 0.098 0.000 1.129 83 L HN 0.043 nan 8.230 nan 0.000 0.463 84 G N 2.166 111.037 108.800 0.118 0.000 2.345 84 G HA2 0.241 4.201 3.960 0.000 0.000 0.285 84 G HA3 0.241 4.201 3.960 0.000 0.000 0.285 84 G C -1.761 173.143 174.900 0.006 0.000 1.297 84 G CA -0.803 44.307 45.100 0.017 0.000 0.875 84 G HN 0.261 nan 8.290 nan 0.000 0.506 85 V N 0.766 120.621 119.914 -0.098 0.000 2.394 85 V HA 0.554 4.675 4.120 0.000 0.000 0.282 85 V C -0.923 174.989 176.094 -0.303 0.000 1.031 85 V CA -0.556 61.650 62.300 -0.156 0.000 0.881 85 V CB 0.870 32.554 31.823 -0.233 0.000 0.982 85 V HN 0.535 nan 8.190 nan 0.000 0.451 86 Y N 4.181 124.401 120.300 -0.134 0.000 2.330 86 Y HA 0.607 5.157 4.550 0.000 0.000 0.336 86 Y C -0.406 175.491 175.900 -0.006 0.000 1.036 86 Y CA -0.505 57.633 58.100 0.062 0.000 1.125 86 Y CB 1.212 39.791 38.460 0.198 0.000 1.194 86 Y HN 0.529 nan 8.280 nan 0.000 0.469 87 Y N 1.925 122.485 120.300 0.434 0.000 2.376 87 Y HA 0.502 5.052 4.550 0.000 0.000 0.340 87 Y C 0.078 176.150 175.900 0.286 0.000 0.965 87 Y CA -1.453 56.853 58.100 0.343 0.000 1.078 87 Y CB 1.260 39.884 38.460 0.272 0.000 1.193 87 Y HN 0.737 nan 8.280 nan 0.000 0.452 88 c N 1.790 120.474 118.600 0.139 0.000 2.351 88 c HA 0.862 5.432 4.570 0.000 0.000 0.359 88 c C -0.678 173.414 174.090 0.003 0.000 1.193 88 c CA -1.214 54.883 56.329 -0.388 0.000 2.270 88 c CB 0.492 42.374 42.510 -1.046 0.000 2.369 88 c HN 0.825 nan 8.230 nan 0.000 0.553 89 F N 2.075 121.828 119.950 -0.328 0.000 2.596 89 F HA 0.580 5.107 4.527 0.000 0.000 0.311 89 F C -1.039 174.522 175.800 -0.397 0.000 1.116 89 F CA -0.464 57.297 58.000 -0.398 0.000 0.957 89 F CB 1.699 40.407 39.000 -0.486 0.000 1.250 89 F HN 0.850 nan 8.300 nan 0.000 0.444 90 Q N 3.653 122.794 119.800 -1.099 0.000 2.322 90 Q HA 0.658 4.999 4.340 0.000 0.000 0.265 90 Q C -0.543 174.685 176.000 -1.286 0.000 0.985 90 Q CA -0.635 54.645 55.803 -0.872 0.000 0.849 90 Q CB 1.796 30.246 28.738 -0.480 0.000 1.274 90 Q HN 0.881 nan 8.270 nan 0.000 0.449 91 G N 1.201 109.455 108.800 -0.909 0.000 4.144 91 G HA2 0.216 4.176 3.960 0.000 0.000 0.297 91 G HA3 0.216 4.176 3.960 0.000 0.000 0.297 91 G C 0.363 174.775 174.900 -0.814 0.000 1.090 91 G CA 0.099 44.492 45.100 -1.177 0.000 0.870 91 G HN 0.711 nan 8.290 nan 0.000 0.532 92 S N -1.179 114.259 115.700 -0.438 0.000 2.506 92 S HA 0.241 4.711 4.470 0.000 0.000 0.219 92 S C 0.422 174.748 174.600 -0.456 0.000 1.031 92 S CA -0.148 57.822 58.200 -0.384 0.000 0.911 92 S CB 0.279 63.270 63.200 -0.348 0.000 0.812 92 S HN 0.239 nan 8.310 nan 0.000 0.497 93 H N 1.025 120.144 119.070 0.082 0.000 2.744 93 H HA 0.495 5.051 4.556 0.000 0.000 0.339 93 H C -1.100 174.276 175.328 0.079 0.000 1.004 93 H CA -0.764 55.331 56.048 0.077 0.000 1.257 93 H CB 1.750 31.519 29.762 0.012 0.000 1.552 93 H HN 0.015 nan 8.280 nan 0.000 0.522 94 V N 6.123 126.080 119.914 0.072 0.000 2.572 94 V HA 0.096 4.217 4.120 0.000 0.000 0.291 94 V C -1.398 174.641 176.094 -0.092 0.000 1.039 94 V CA -0.974 61.210 62.300 -0.194 0.000 1.055 94 V CB 0.579 32.245 31.823 -0.262 0.000 0.969 94 V HN 0.633 nan 8.190 nan 0.000 0.482 95 P HA 0.294 nan 4.420 nan 0.000 0.284 95 P C -1.109 176.127 177.300 -0.107 0.000 1.253 95 P CA -0.554 62.428 63.100 -0.197 0.000 0.800 95 P CB 0.511 32.147 31.700 -0.108 0.000 0.961 96 Y N 0.948 121.179 120.300 -0.114 0.000 2.597 96 Y HA 0.257 4.807 4.550 0.000 0.000 0.336 96 Y C 1.592 177.336 175.900 -0.260 0.000 1.216 96 Y CA -0.113 57.810 58.100 -0.294 0.000 1.463 96 Y CB -0.259 38.051 38.460 -0.250 0.000 1.303 96 Y HN 0.364 nan 8.280 nan 0.000 0.576 97 T N 0.039 114.421 114.554 -0.287 0.000 2.906 97 T HA 0.778 5.128 4.350 0.000 0.000 0.295 97 T C -0.980 173.571 174.700 -0.248 0.000 1.061 97 T CA -0.947 61.071 62.100 -0.137 0.000 1.000 97 T CB 1.425 70.265 68.868 -0.045 0.000 1.103 97 T HN 0.206 nan 8.240 nan 0.000 0.486 98 F N 0.201 120.196 119.950 0.075 0.000 2.523 98 F HA 0.708 5.236 4.527 0.000 0.000 0.329 98 F C 1.230 177.084 175.800 0.089 0.000 1.061 98 F CA -0.547 57.524 58.000 0.119 0.000 0.967 98 F CB 1.607 40.658 39.000 0.085 0.000 1.218 98 F HN 0.997 nan 8.300 nan 0.000 0.480 99 G N -0.071 108.930 108.800 0.335 0.000 2.562 99 G HA2 0.392 4.352 3.960 0.000 0.000 0.275 99 G HA3 0.392 4.352 3.960 0.000 0.000 0.275 99 G C 0.928 176.021 174.900 0.321 0.000 1.196 99 G CA -0.291 44.955 45.100 0.243 0.000 0.908 99 G HN 0.917 nan 8.290 nan 0.000 0.524 100 G N -1.318 107.617 108.800 0.224 0.000 2.598 100 G HA2 0.451 4.411 3.960 0.000 0.000 0.215 100 G HA3 0.451 4.411 3.960 0.000 0.000 0.215 100 G C 0.989 176.011 174.900 0.203 0.000 1.131 100 G CA 0.998 46.223 45.100 0.209 0.000 0.785 100 G HN 1.989 nan 8.290 nan 0.000 0.539 101 G N -2.056 106.825 108.800 0.134 0.000 2.712 101 G HA2 0.179 4.139 3.960 0.000 0.000 0.686 101 G HA3 0.179 4.139 3.960 0.000 0.000 0.686 101 G C -0.636 174.236 174.900 -0.046 0.000 1.181 101 G CA -0.368 44.630 45.100 -0.170 0.000 0.762 101 G HN 0.590 nan 8.290 nan 0.000 0.641 102 T N 1.792 116.332 114.554 -0.025 0.000 2.840 102 T HA 0.535 4.885 4.350 0.000 0.000 0.287 102 T C 0.130 174.882 174.700 0.086 0.000 0.991 102 T CA -0.568 61.573 62.100 0.068 0.000 0.964 102 T CB 1.569 70.521 68.868 0.139 0.000 0.954 102 T HN 0.712 nan 8.240 nan 0.000 0.438 103 K N 3.530 123.968 120.400 0.063 0.000 2.211 103 K HA 0.515 4.835 4.320 0.000 0.000 0.275 103 K C -0.994 175.684 176.600 0.130 0.000 1.024 103 K CA -0.737 55.605 56.287 0.091 0.000 0.887 103 K CB 0.521 33.054 32.500 0.055 0.000 1.084 103 K HN 0.284 nan 8.250 nan 0.000 0.463 104 L N 4.931 126.267 121.223 0.187 0.000 2.264 104 L HA 0.297 4.638 4.340 0.000 0.000 0.289 104 L C -0.367 176.596 176.870 0.155 0.000 1.044 104 L CA 0.218 55.159 54.840 0.168 0.000 0.807 104 L CB 1.240 43.436 42.059 0.228 0.000 1.192 104 L HN 0.742 nan 8.230 nan 0.000 0.425 105 E N 3.362 123.651 120.200 0.149 0.000 2.392 105 E HA 0.590 4.941 4.350 0.000 0.000 0.269 105 E C -0.920 175.763 176.600 0.139 0.000 0.924 105 E CA -0.948 55.553 56.400 0.167 0.000 0.784 105 E CB 1.816 31.674 29.700 0.263 0.000 1.292 105 E HN 0.297 nan 8.360 nan 0.000 0.447 106 I N 1.442 122.072 120.570 0.101 0.000 2.441 106 I HA 0.130 4.300 4.170 0.000 0.000 0.287 106 I C 0.353 176.479 176.117 0.016 0.000 1.049 106 I CA -0.370 60.950 61.300 0.034 0.000 1.381 106 I CB 0.714 38.696 38.000 -0.030 0.000 1.409 106 I HN 0.443 nan 8.210 nan 0.000 0.523 107 K N 7.587 127.991 120.400 0.007 0.000 2.234 107 K HA 0.459 4.779 4.320 0.000 0.000 0.282 107 K C -0.457 176.025 176.600 -0.197 0.000 1.039 107 K CA -0.495 55.785 56.287 -0.011 0.000 0.928 107 K CB 0.888 33.435 32.500 0.078 0.000 1.039 107 K HN 0.681 nan 8.250 nan 0.000 0.470 108 R N 1.698 121.916 120.500 -0.470 0.000 2.885 108 R HA 0.639 4.980 4.340 0.000 0.000 0.260 108 R C -1.153 175.021 176.300 -0.209 0.000 1.107 108 R CA -1.102 54.778 56.100 -0.367 0.000 0.978 108 R CB 0.664 30.687 30.300 -0.462 0.000 1.227 108 R HN 0.457 nan 8.270 nan 0.000 0.473 109 A N 0.875 123.647 122.820 -0.080 0.000 2.425 109 A HA 0.192 4.513 4.320 0.000 0.000 0.242 109 A C -0.555 177.121 177.584 0.152 0.000 1.077 109 A CA -0.236 51.827 52.037 0.044 0.000 0.781 109 A CB -0.138 18.882 19.000 0.034 0.000 1.020 109 A HN 0.681 nan 8.150 nan 0.000 0.494 110 D N 0.256 120.788 120.400 0.220 0.000 2.449 110 D HA 0.412 5.052 4.640 0.000 0.000 0.236 110 D C 0.092 176.551 176.300 0.265 0.000 1.149 110 D CA 1.577 55.759 54.000 0.303 0.000 0.878 110 D CB 0.769 41.696 40.800 0.210 0.000 1.198 110 D HN 0.753 nan 8.370 nan 0.000 0.446 111 A N 1.053 124.082 122.820 0.348 0.000 2.402 111 A HA 0.652 4.972 4.320 0.000 0.000 0.291 111 A C -0.454 177.294 177.584 0.274 0.000 1.051 111 A CA -0.697 51.498 52.037 0.264 0.000 0.716 111 A CB 1.351 20.493 19.000 0.238 0.000 1.223 111 A HN 0.533 nan 8.150 nan 0.000 0.425 112 A N 4.355 127.283 122.820 0.180 0.000 2.401 112 A HA 0.700 5.020 4.320 0.000 0.000 0.259 112 A C -2.179 175.443 177.584 0.064 0.000 1.103 112 A CA -1.258 50.846 52.037 0.111 0.000 0.789 112 A CB -0.306 18.749 19.000 0.091 0.000 1.035 112 A HN 0.601 nan 8.150 nan 0.000 0.491 113 P HA 0.162 nan 4.420 nan 0.000 0.271 113 P C -0.469 176.841 177.300 0.016 0.000 1.216 113 P CA 0.109 63.216 63.100 0.012 0.000 0.776 113 P CB 0.671 32.225 31.700 -0.244 0.000 0.881 114 T N 2.423 117.016 114.554 0.064 0.000 2.738 114 T HA 0.288 4.638 4.350 0.000 0.000 0.298 114 T C 0.172 174.905 174.700 0.053 0.000 0.962 114 T CA -0.285 61.845 62.100 0.050 0.000 0.972 114 T CB 0.226 69.132 68.868 0.064 0.000 0.928 114 T HN 0.088 nan 8.240 nan 0.000 0.474 115 V N 3.709 123.630 119.914 0.012 0.000 2.427 115 V HA 0.594 4.715 4.120 0.000 0.000 0.286 115 V C 0.118 176.208 176.094 -0.006 0.000 1.034 115 V CA -0.620 61.678 62.300 -0.003 0.000 0.893 115 V CB 1.685 33.465 31.823 -0.072 0.000 0.982 115 V HN 0.906 nan 8.190 nan 0.000 0.452 116 S N 4.847 120.558 115.700 0.019 0.000 2.547 116 S HA 0.686 5.156 4.470 0.000 0.000 0.281 116 S C -0.700 173.747 174.600 -0.255 0.000 1.118 116 S CA -0.416 57.712 58.200 -0.119 0.000 0.947 116 S CB 1.954 65.169 63.200 0.025 0.000 1.053 116 S HN 0.682 nan 8.310 nan 0.000 0.482 117 I N 2.676 122.980 120.570 -0.444 0.000 2.530 117 I HA 0.662 4.832 4.170 0.000 0.000 0.297 117 I C -1.908 173.852 176.117 -0.595 0.000 1.011 117 I CA -1.097 60.041 61.300 -0.271 0.000 1.107 117 I CB 0.996 39.022 38.000 0.042 0.000 1.285 117 I HN 0.575 nan 8.210 nan 0.000 0.436 118 F N 6.897 126.834 119.950 -0.021 0.000 2.536 118 F HA 0.541 5.068 4.527 0.000 0.000 0.322 118 F C -2.362 173.287 175.800 -0.251 0.000 1.144 118 F CA -2.109 55.797 58.000 -0.157 0.000 0.924 118 F CB 1.398 40.315 39.000 -0.139 0.000 1.181 118 F HN 0.242 nan 8.300 nan 0.000 0.438 119 P HA 0.263 nan 4.420 nan 0.000 0.274 119 P C -2.575 174.570 177.300 -0.257 0.000 1.246 119 P CA -1.288 61.489 63.100 -0.538 0.000 0.795 119 P CB 0.208 31.407 31.700 -0.835 0.000 1.006 120 P HA 0.038 nan 4.420 nan 0.000 0.269 120 P C -0.159 177.023 177.300 -0.195 0.000 1.209 120 P CA 0.126 63.041 63.100 -0.309 0.000 0.776 120 P CB 0.165 31.543 31.700 -0.537 0.000 0.876 121 S N 0.736 116.352 115.700 -0.141 0.000 2.603 121 S HA 0.117 4.587 4.470 0.000 0.000 0.268 121 S C 1.183 175.736 174.600 -0.079 0.000 1.317 121 S CA -0.254 57.892 58.200 -0.091 0.000 1.012 121 S CB 0.488 63.643 63.200 -0.074 0.000 0.926 121 S HN 0.323 nan 8.310 nan 0.000 0.539 122 S N 1.506 117.177 115.700 -0.048 0.000 2.399 122 S HA -0.117 4.353 4.470 0.000 0.000 0.231 122 S C 1.654 176.235 174.600 -0.032 0.000 1.022 122 S CA 1.571 59.753 58.200 -0.030 0.000 0.983 122 S CB -0.541 62.651 63.200 -0.014 0.000 0.803 122 S HN 0.849 nan 8.310 nan 0.000 0.480 123 E N 1.313 121.491 120.200 -0.036 0.000 2.077 123 E HA -0.168 4.183 4.350 0.000 0.000 0.193 123 E C 2.171 178.747 176.600 -0.040 0.000 0.989 123 E CA 0.995 57.375 56.400 -0.033 0.000 0.800 123 E CB -0.152 29.529 29.700 -0.033 0.000 0.746 123 E HN 0.533 nan 8.360 nan 0.000 0.452 124 Q N 0.236 120.000 119.800 -0.059 0.000 2.123 124 Q HA -0.091 4.250 4.340 0.000 0.000 0.199 124 Q C 2.092 178.053 176.000 -0.065 0.000 0.966 124 Q CA 0.748 56.510 55.803 -0.068 0.000 0.845 124 Q CB 0.041 28.721 28.738 -0.097 0.000 0.907 124 Q HN 0.306 nan 8.270 nan 0.000 0.439 125 L N 0.062 121.244 121.223 -0.068 0.000 2.083 125 L HA -0.180 4.160 4.340 0.000 0.000 0.209 125 L C 2.334 179.195 176.870 -0.015 0.000 1.083 125 L CA 1.405 56.220 54.840 -0.043 0.000 0.752 125 L CB -0.500 41.544 42.059 -0.025 0.000 0.899 125 L HN 0.260 nan 8.230 nan 0.000 0.433 126 T N -0.939 113.605 114.554 -0.016 0.000 2.833 126 T HA -0.141 4.209 4.350 0.000 0.000 0.269 126 T C 1.926 176.621 174.700 -0.008 0.000 1.054 126 T CA 1.571 63.667 62.100 -0.007 0.000 1.135 126 T CB -0.171 68.691 68.868 -0.009 0.000 0.869 126 T HN 0.530 nan 8.240 nan 0.000 0.466 127 S N 0.088 115.779 115.700 -0.016 0.000 2.593 127 S HA 0.380 4.850 4.470 0.000 0.000 0.217 127 S C 1.732 176.325 174.600 -0.012 0.000 0.966 127 S CA 0.470 58.661 58.200 -0.015 0.000 0.914 127 S CB -0.032 63.156 63.200 -0.021 0.000 0.776 127 S HN 0.683 nan 8.310 nan 0.000 0.523 128 G N -0.186 108.608 108.800 -0.010 0.000 2.141 128 G HA2 -0.006 3.954 3.960 0.000 0.000 0.231 128 G HA3 -0.006 3.954 3.960 0.000 0.000 0.231 128 G C 0.245 175.139 174.900 -0.009 0.000 0.984 128 G CA -0.291 44.807 45.100 -0.002 0.000 0.660 128 G HN 1.127 nan 8.290 nan 0.000 0.525 129 G N -1.123 107.659 108.800 -0.031 0.000 2.511 129 G HA2 0.927 4.887 3.960 0.000 0.000 0.318 129 G HA3 0.927 4.887 3.960 0.000 0.000 0.318 129 G C -0.454 174.386 174.900 -0.099 0.000 1.210 129 G CA -0.162 44.908 45.100 -0.051 0.000 0.969 129 G HN 1.715 nan 8.290 nan 0.000 0.484 130 A N 0.496 123.237 122.820 -0.132 0.000 2.611 130 A HA 0.670 4.990 4.320 0.000 0.000 0.282 130 A C -0.420 177.012 177.584 -0.253 0.000 1.114 130 A CA -0.443 51.435 52.037 -0.266 0.000 0.800 130 A CB 0.989 19.775 19.000 -0.356 0.000 1.325 130 A HN 0.742 nan 8.150 nan 0.000 0.411 131 S N 1.110 116.664 115.700 -0.243 0.000 2.433 131 S HA 0.553 5.023 4.470 0.000 0.000 0.310 131 S C -0.098 174.370 174.600 -0.221 0.000 1.097 131 S CA -0.491 57.585 58.200 -0.208 0.000 1.103 131 S CB 1.401 64.513 63.200 -0.146 0.000 0.992 131 S HN 0.627 nan 8.310 nan 0.000 0.469 132 V N 4.358 124.132 119.914 -0.234 0.000 2.370 132 V HA 0.430 4.551 4.120 0.000 0.000 0.279 132 V C -0.108 175.983 176.094 -0.004 0.000 1.029 132 V CA -0.599 61.638 62.300 -0.105 0.000 0.870 132 V CB 1.309 33.077 31.823 -0.093 0.000 0.984 132 V HN 0.663 nan 8.190 nan 0.000 0.451 133 V N 3.917 123.911 119.914 0.133 0.000 2.581 133 V HA 0.484 4.604 4.120 0.000 0.000 0.303 133 V C -0.191 176.024 176.094 0.202 0.000 1.041 133 V CA -0.514 61.844 62.300 0.097 0.000 0.907 133 V CB 1.836 33.533 31.823 -0.210 0.000 0.994 133 V HN 0.990 nan 8.190 nan 0.000 0.442 134 c N 5.972 124.647 118.600 0.124 0.000 2.397 134 c HA 0.743 5.313 4.570 0.000 0.000 0.325 134 c C -0.947 173.098 174.090 -0.074 0.000 1.201 134 c CA -0.615 55.715 56.329 0.001 0.000 1.377 134 c CB -0.157 42.276 42.510 -0.128 0.000 2.038 134 c HN 0.670 nan 8.230 nan 0.000 0.457 135 F N 5.703 125.761 119.950 0.180 0.000 2.420 135 F HA 0.693 5.220 4.527 0.000 0.000 0.342 135 F C -0.036 175.792 175.800 0.047 0.000 1.113 135 F CA -1.008 57.065 58.000 0.123 0.000 1.059 135 F CB 1.462 40.574 39.000 0.186 0.000 1.128 135 F HN 0.309 nan 8.300 nan 0.000 0.475 136 L N 4.783 126.143 121.223 0.229 0.000 2.366 136 L HA 0.416 4.756 4.340 0.000 0.000 0.266 136 L C -0.616 176.420 176.870 0.276 0.000 1.010 136 L CA -0.311 54.602 54.840 0.122 0.000 0.879 136 L CB 0.486 42.493 42.059 -0.087 0.000 1.228 136 L HN 0.419 nan 8.230 nan 0.000 0.439 137 N N 1.684 120.519 118.700 0.225 0.000 2.456 137 N HA 0.340 5.080 4.740 0.000 0.000 0.296 137 N C -0.174 175.439 175.510 0.172 0.000 1.102 137 N CA -0.809 52.342 53.050 0.168 0.000 0.924 137 N CB 1.102 39.630 38.487 0.067 0.000 1.186 137 N HN 0.379 nan 8.380 nan 0.000 0.492 138 N N -0.299 118.430 118.700 0.048 0.000 2.696 138 N HA -0.216 4.524 4.740 0.000 0.000 0.256 138 N C -1.317 174.257 175.510 0.107 0.000 1.031 138 N CA 0.642 53.700 53.050 0.014 0.000 0.730 138 N CB -1.485 37.019 38.487 0.027 0.000 0.894 138 N HN 0.475 nan 8.380 nan 0.000 0.544 139 F N -1.836 118.173 119.950 0.097 0.000 2.575 139 F HA 0.857 5.384 4.527 0.000 0.000 0.330 139 F C -0.341 175.653 175.800 0.324 0.000 1.056 139 F CA -1.471 56.582 58.000 0.088 0.000 0.964 139 F CB 1.363 40.253 39.000 -0.183 0.000 1.258 139 F HN 0.022 nan 8.300 nan 0.000 0.484 140 Y N 1.831 122.416 120.300 0.474 0.000 2.474 140 Y HA 0.449 5.000 4.550 0.000 0.000 0.326 140 Y C -2.956 173.250 175.900 0.509 0.000 1.160 140 Y CA -2.143 56.236 58.100 0.464 0.000 1.056 140 Y CB 2.315 40.939 38.460 0.273 0.000 1.330 140 Y HN 0.547 nan 8.280 nan 0.000 0.447 141 P HA 0.031 nan 4.420 nan 0.000 0.274 141 P C -0.057 177.258 177.300 0.026 0.000 1.260 141 P CA -0.073 62.596 63.100 -0.717 0.000 0.793 141 P CB 0.933 32.308 31.700 -0.541 0.000 1.048 142 K N 0.071 120.348 120.400 -0.204 0.000 2.211 142 K HA -0.072 4.248 4.320 0.000 0.000 0.203 142 K C -0.106 176.662 176.600 0.281 0.000 1.050 142 K CA 1.311 57.565 56.287 -0.055 0.000 0.945 142 K CB -1.242 30.769 32.500 -0.815 0.000 0.732 142 K HN 0.340 nan 8.250 nan 0.000 0.451 143 D N 1.860 122.312 120.400 0.087 0.000 2.412 143 D HA 0.094 4.734 4.640 0.000 0.000 0.257 143 D C -0.129 176.289 176.300 0.196 0.000 1.217 143 D CA 0.486 54.544 54.000 0.096 0.000 0.897 143 D CB 0.534 41.322 40.800 -0.020 0.000 1.132 143 D HN 0.262 nan 8.370 nan 0.000 0.493 144 I N 1.882 122.588 120.570 0.227 0.000 2.841 144 I HA 0.179 4.349 4.170 0.000 0.000 0.298 144 I C -1.559 174.616 176.117 0.096 0.000 1.304 144 I CA -0.733 60.634 61.300 0.113 0.000 1.019 144 I CB 2.477 40.390 38.000 -0.145 0.000 1.282 144 I HN 0.147 nan 8.210 nan 0.000 0.432 145 N N 6.167 124.877 118.700 0.018 0.000 2.399 145 N HA 0.516 5.256 4.740 0.000 0.000 0.280 145 N C -1.917 173.570 175.510 -0.039 0.000 1.008 145 N CA -0.324 52.738 53.050 0.020 0.000 0.894 145 N CB 2.241 40.737 38.487 0.015 0.000 1.273 145 N HN 0.307 nan 8.380 nan 0.000 0.486 146 V N 3.638 123.533 119.914 -0.033 0.000 2.448 146 V HA 0.453 4.573 4.120 0.000 0.000 0.295 146 V C -0.237 175.813 176.094 -0.073 0.000 1.025 146 V CA -0.608 61.628 62.300 -0.106 0.000 0.859 146 V CB 1.605 33.344 31.823 -0.141 0.000 0.988 146 V HN 0.545 nan 8.190 nan 0.000 0.431 147 K N 3.292 123.611 120.400 -0.135 0.000 2.318 147 K HA 0.532 4.852 4.320 0.000 0.000 0.249 147 K C -1.638 174.875 176.600 -0.144 0.000 0.942 147 K CA -0.579 55.673 56.287 -0.059 0.000 0.808 147 K CB 2.631 35.112 32.500 -0.031 0.000 1.189 147 K HN 0.552 nan 8.250 nan 0.000 0.428 148 W N 1.860 123.154 121.300 -0.010 0.000 2.520 148 W HA 0.377 5.037 4.660 0.000 0.000 0.323 148 W C -0.184 176.312 176.519 -0.038 0.000 1.062 148 W CA -0.493 56.846 57.345 -0.010 0.000 1.215 148 W CB 1.522 30.989 29.460 0.011 0.000 1.340 148 W HN 0.163 nan 8.180 nan 0.000 0.516 149 K N 4.397 124.915 120.400 0.196 0.000 2.426 149 K HA 0.541 4.861 4.320 0.000 0.000 0.254 149 K C -1.020 175.560 176.600 -0.035 0.000 0.936 149 K CA -0.774 55.540 56.287 0.045 0.000 0.801 149 K CB 1.989 34.477 32.500 -0.021 0.000 1.139 149 K HN 0.365 nan 8.250 nan 0.000 0.424 150 I N 3.085 123.563 120.570 -0.152 0.000 2.382 150 I HA 0.102 4.272 4.170 0.000 0.000 0.286 150 I C -0.489 175.421 176.117 -0.344 0.000 1.002 150 I CA -0.381 60.682 61.300 -0.395 0.000 1.135 150 I CB 1.413 39.102 38.000 -0.519 0.000 1.288 150 I HN 0.680 nan 8.210 nan 0.000 0.448 151 D N 5.433 125.636 120.400 -0.327 0.000 2.772 151 D HA -0.191 4.449 4.640 0.000 0.000 0.233 151 D C 1.145 177.371 176.300 -0.122 0.000 1.143 151 D CA 1.657 55.546 54.000 -0.185 0.000 0.700 151 D CB -0.889 39.853 40.800 -0.097 0.000 1.076 151 D HN 1.130 nan 8.370 nan 0.000 0.430 152 G N -1.625 107.104 108.800 -0.119 0.000 2.234 152 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 152 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 152 G C 0.415 175.276 174.900 -0.065 0.000 0.987 152 G CA 0.529 45.582 45.100 -0.078 0.000 0.625 152 G HN 0.599 nan 8.290 nan 0.000 0.532 153 S N 0.563 116.215 115.700 -0.080 0.000 2.462 153 S HA 0.508 4.978 4.470 0.000 0.000 0.294 153 S C 0.061 174.632 174.600 -0.047 0.000 1.144 153 S CA -0.492 57.672 58.200 -0.060 0.000 1.088 153 S CB 2.041 65.202 63.200 -0.065 0.000 1.009 153 S HN 0.487 nan 8.310 nan 0.000 0.484 154 E N 1.546 121.735 120.200 -0.018 0.000 2.384 154 E HA 0.138 4.488 4.350 0.000 0.000 0.266 154 E C -0.154 176.456 176.600 0.017 0.000 1.012 154 E CA -0.195 56.213 56.400 0.014 0.000 0.901 154 E CB 0.480 30.191 29.700 0.018 0.000 0.967 154 E HN 0.326 nan 8.360 nan 0.000 0.435 155 R N 3.047 123.580 120.500 0.055 0.000 2.476 155 R HA 0.149 4.489 4.340 0.000 0.000 0.305 155 R C -0.066 176.279 176.300 0.074 0.000 0.965 155 R CA -0.072 56.050 56.100 0.037 0.000 0.867 155 R CB 1.002 31.305 30.300 0.005 0.000 1.176 155 R HN 0.628 nan 8.270 nan 0.000 0.447 156 Q N 1.645 121.474 119.800 0.048 0.000 2.423 156 Q HA 0.255 4.595 4.340 0.000 0.000 0.231 156 Q C -0.260 175.761 176.000 0.035 0.000 0.894 156 Q CA -0.032 55.807 55.803 0.061 0.000 0.938 156 Q CB 0.514 29.285 28.738 0.055 0.000 1.079 156 Q HN 0.529 nan 8.270 nan 0.000 0.552 157 N N 0.489 119.197 118.700 0.013 0.000 2.520 157 N HA 0.156 4.896 4.740 0.000 0.000 0.273 157 N C 0.677 176.172 175.510 -0.025 0.000 1.155 157 N CA 1.149 54.200 53.050 0.002 0.000 0.967 157 N CB 1.297 39.786 38.487 0.003 0.000 1.092 157 N HN 0.410 nan 8.380 nan 0.000 0.457 158 G N -0.026 108.759 108.800 -0.025 0.000 2.157 158 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 158 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 158 G C -0.236 174.611 174.900 -0.088 0.000 0.979 158 G CA -0.062 45.006 45.100 -0.054 0.000 0.650 158 G HN 0.458 nan 8.290 nan 0.000 0.529 159 V N 1.572 121.454 119.914 -0.054 0.000 2.407 159 V HA 0.689 4.810 4.120 0.000 0.000 0.278 159 V C 0.530 176.645 176.094 0.036 0.000 1.037 159 V CA -0.445 61.832 62.300 -0.038 0.000 0.900 159 V CB 1.651 33.502 31.823 0.048 0.000 0.983 159 V HN 0.293 nan 8.190 nan 0.000 0.459 160 L N 5.330 126.581 121.223 0.046 0.000 2.381 160 L HA 0.553 4.893 4.340 0.000 0.000 0.274 160 L C -0.399 176.546 176.870 0.125 0.000 0.988 160 L CA -0.350 54.539 54.840 0.080 0.000 0.824 160 L CB 1.915 44.005 42.059 0.051 0.000 1.263 160 L HN 0.666 nan 8.230 nan 0.000 0.410 161 N N 1.244 120.041 118.700 0.160 0.000 2.370 161 N HA 0.614 5.354 4.740 0.000 0.000 0.303 161 N C -1.140 174.501 175.510 0.219 0.000 1.103 161 N CA -0.518 52.642 53.050 0.183 0.000 0.848 161 N CB 2.263 40.892 38.487 0.236 0.000 1.235 161 N HN 0.367 nan 8.380 nan 0.000 0.496 162 S N 0.757 116.568 115.700 0.186 0.000 2.548 162 S HA 0.577 5.047 4.470 0.000 0.000 0.276 162 S C -2.004 172.731 174.600 0.225 0.000 1.129 162 S CA -0.654 57.696 58.200 0.250 0.000 0.931 162 S CB 0.517 63.825 63.200 0.179 0.000 1.068 162 S HN 0.488 nan 8.310 nan 0.000 0.480 163 W N 1.981 123.360 121.300 0.132 0.000 2.689 163 W HA 0.565 5.226 4.660 0.000 0.000 0.340 163 W C 0.540 177.133 176.519 0.123 0.000 1.060 163 W CA -0.477 56.957 57.345 0.147 0.000 1.218 163 W CB 1.525 31.074 29.460 0.149 0.000 1.410 163 W HN 0.728 nan 8.180 nan 0.000 0.528 164 T N -1.574 113.199 114.554 0.365 0.000 2.912 164 T HA 0.436 4.786 4.350 0.000 0.000 0.280 164 T C -0.171 174.698 174.700 0.282 0.000 0.989 164 T CA -0.834 61.402 62.100 0.225 0.000 0.995 164 T CB 1.310 70.242 68.868 0.106 0.000 1.077 164 T HN 0.245 nan 8.240 nan 0.000 0.531 165 D N 0.345 120.839 120.400 0.157 0.000 2.423 165 D HA 0.156 4.796 4.640 0.000 0.000 0.255 165 D C 0.251 176.511 176.300 -0.066 0.000 1.174 165 D CA -0.418 53.663 54.000 0.134 0.000 1.008 165 D CB 0.572 41.417 40.800 0.075 0.000 1.101 165 D HN 0.706 nan 8.370 nan 0.000 0.516 166 Q N 0.788 120.429 119.800 -0.265 0.000 2.263 166 Q HA -0.052 4.288 4.340 0.000 0.000 0.289 166 Q C -0.663 175.156 176.000 -0.301 0.000 1.061 166 Q CA 0.125 55.544 55.803 -0.641 0.000 0.927 166 Q CB 0.373 28.794 28.738 -0.527 0.000 1.154 166 Q HN 0.266 nan 8.270 nan 0.000 0.378 167 D N 1.357 121.582 120.400 -0.292 0.000 2.455 167 D HA -0.052 4.588 4.640 0.000 0.000 0.241 167 D C 0.816 177.039 176.300 -0.128 0.000 1.138 167 D CA 0.614 54.516 54.000 -0.163 0.000 0.877 167 D CB 0.862 41.577 40.800 -0.142 0.000 1.187 167 D HN 0.615 nan 8.370 nan 0.000 0.451 168 S N 1.976 117.625 115.700 -0.085 0.000 2.453 168 S HA -0.127 4.343 4.470 0.000 0.000 0.231 168 S C 1.922 176.487 174.600 -0.059 0.000 1.005 168 S CA 1.026 59.188 58.200 -0.063 0.000 0.949 168 S CB -0.283 62.892 63.200 -0.042 0.000 0.774 168 S HN 0.528 nan 8.310 nan 0.000 0.510 169 K N 2.196 122.559 120.400 -0.062 0.000 2.108 169 K HA 0.098 4.418 4.320 0.000 0.000 0.204 169 K C 1.549 178.111 176.600 -0.062 0.000 1.036 169 K CA 1.143 57.398 56.287 -0.054 0.000 0.965 169 K CB -1.193 31.280 32.500 -0.045 0.000 0.804 169 K HN 0.678 nan 8.250 nan 0.000 0.454 170 D N -1.409 118.947 120.400 -0.074 0.000 2.369 170 D HA 0.140 4.780 4.640 0.000 0.000 0.211 170 D C 0.090 176.321 176.300 -0.114 0.000 1.077 170 D CA 0.737 54.691 54.000 -0.078 0.000 0.842 170 D CB 0.361 41.127 40.800 -0.057 0.000 0.947 170 D HN 0.163 nan 8.370 nan 0.000 0.509 171 S N -0.939 114.676 115.700 -0.141 0.000 3.476 171 S HA -0.192 4.278 4.470 0.000 0.000 0.309 171 S C 0.601 175.070 174.600 -0.218 0.000 1.222 171 S CA 1.100 59.182 58.200 -0.196 0.000 0.922 171 S CB -2.603 60.473 63.200 -0.208 0.000 1.023 171 S HN 0.855 nan 8.310 nan 0.000 0.591 172 T N -1.481 112.967 114.554 -0.177 0.000 2.897 172 T HA 0.748 5.099 4.350 0.000 0.000 0.278 172 T C -0.286 174.227 174.700 -0.312 0.000 0.981 172 T CA -0.610 61.430 62.100 -0.099 0.000 0.973 172 T CB 0.997 69.843 68.868 -0.038 0.000 1.092 172 T HN 0.162 nan 8.240 nan 0.000 0.543 173 Y N -0.733 119.399 120.300 -0.280 0.000 2.549 173 Y HA 0.664 5.214 4.550 0.000 0.000 0.339 173 Y C 0.516 175.984 175.900 -0.720 0.000 1.053 173 Y CA -0.735 57.117 58.100 -0.413 0.000 1.105 173 Y CB 2.645 40.870 38.460 -0.391 0.000 1.258 173 Y HN 0.774 nan 8.280 nan 0.000 0.478 174 S N 2.552 118.142 115.700 -0.184 0.000 2.595 174 S HA 0.726 5.196 4.470 0.000 0.000 0.281 174 S C -1.382 173.214 174.600 -0.006 0.000 1.117 174 S CA -0.888 57.259 58.200 -0.088 0.000 0.873 174 S CB 1.958 65.137 63.200 -0.036 0.000 1.108 174 S HN 0.649 nan 8.310 nan 0.000 0.477 175 M N 1.890 121.503 119.600 0.022 0.000 2.470 175 M HA 0.600 5.080 4.480 0.000 0.000 0.285 175 M C -1.766 174.550 176.300 0.028 0.000 1.213 175 M CA -0.323 54.860 55.300 -0.195 0.000 0.901 175 M CB 2.104 34.297 32.600 -0.677 0.000 1.718 175 M HN 0.621 nan 8.290 nan 0.000 0.469 176 S N 1.925 117.661 115.700 0.061 0.000 2.502 176 S HA 0.674 5.144 4.470 0.000 0.000 0.304 176 S C -1.447 173.223 174.600 0.116 0.000 1.097 176 S CA -0.419 57.916 58.200 0.225 0.000 1.045 176 S CB 1.786 65.215 63.200 0.382 0.000 1.019 176 S HN 0.715 nan 8.310 nan 0.000 0.481 177 S N 3.170 118.952 115.700 0.137 0.000 2.519 177 S HA 0.692 5.162 4.470 0.000 0.000 0.309 177 S C -0.974 173.826 174.600 0.332 0.000 1.100 177 S CA -0.371 57.981 58.200 0.252 0.000 1.059 177 S CB 1.055 64.439 63.200 0.306 0.000 1.008 177 S HN 0.755 nan 8.310 nan 0.000 0.478 178 T N 5.645 120.313 114.554 0.191 0.000 2.812 178 T HA 0.403 4.753 4.350 0.000 0.000 0.282 178 T C -1.043 173.536 174.700 -0.202 0.000 0.990 178 T CA -0.543 61.567 62.100 0.017 0.000 0.960 178 T CB 1.112 69.970 68.868 -0.016 0.000 0.948 178 T HN 0.564 nan 8.240 nan 0.000 0.438 179 L N 4.344 125.247 121.223 -0.533 0.000 2.262 179 L HA 0.503 4.843 4.340 0.000 0.000 0.288 179 L C -0.603 176.041 176.870 -0.377 0.000 1.035 179 L CA -0.234 54.186 54.840 -0.700 0.000 0.820 179 L CB 0.758 41.967 42.059 -1.415 0.000 1.204 179 L HN 0.635 nan 8.230 nan 0.000 0.424 180 T N 6.668 121.083 114.554 -0.232 0.000 2.771 180 T HA 0.665 5.016 4.350 0.000 0.000 0.281 180 T C 0.133 174.775 174.700 -0.097 0.000 0.982 180 T CA -0.283 61.729 62.100 -0.147 0.000 0.978 180 T CB 1.603 70.412 68.868 -0.098 0.000 0.930 180 T HN 0.492 nan 8.240 nan 0.000 0.447 181 L N 1.612 122.794 121.223 -0.068 0.000 2.301 181 L HA 0.682 5.022 4.340 0.000 0.000 0.249 181 L C 0.666 177.541 176.870 0.008 0.000 1.069 181 L CA -1.365 53.476 54.840 0.002 0.000 0.865 181 L CB 2.085 44.194 42.059 0.083 0.000 1.467 181 L HN 0.638 nan 8.230 nan 0.000 0.419 182 T N -3.550 111.033 114.554 0.048 0.000 2.902 182 T HA 0.232 4.582 4.350 0.000 0.000 0.280 182 T C 0.709 175.459 174.700 0.083 0.000 0.992 182 T CA -0.622 61.503 62.100 0.043 0.000 1.015 182 T CB 1.785 70.679 68.868 0.043 0.000 1.044 182 T HN 0.683 nan 8.240 nan 0.000 0.520 183 K N 0.309 120.748 120.400 0.065 0.000 2.032 183 K HA -0.195 4.125 4.320 0.000 0.000 0.209 183 K C 1.413 178.104 176.600 0.152 0.000 1.048 183 K CA 2.061 58.412 56.287 0.106 0.000 0.927 183 K CB -0.414 32.124 32.500 0.063 0.000 0.712 183 K HN 0.631 nan 8.250 nan 0.000 0.441 184 D N 0.378 120.836 120.400 0.097 0.000 2.104 184 D HA -0.178 4.462 4.640 0.000 0.000 0.194 184 D C 1.807 178.160 176.300 0.088 0.000 0.994 184 D CA 1.360 55.405 54.000 0.075 0.000 0.830 184 D CB -0.109 40.718 40.800 0.045 0.000 0.959 184 D HN 0.381 nan 8.370 nan 0.000 0.452 185 E N -0.890 119.381 120.200 0.119 0.000 2.110 185 E HA -0.219 4.131 4.350 0.000 0.000 0.193 185 E C 1.934 178.694 176.600 0.268 0.000 0.988 185 E CA 0.694 57.190 56.400 0.159 0.000 0.804 185 E CB -0.233 29.566 29.700 0.165 0.000 0.745 185 E HN 0.377 nan 8.360 nan 0.000 0.458 186 Y N 0.912 121.306 120.300 0.158 0.000 2.293 186 Y HA -0.115 4.436 4.550 0.000 0.000 0.291 186 Y C 1.820 177.853 175.900 0.222 0.000 1.137 186 Y CA 1.774 60.005 58.100 0.217 0.000 1.202 186 Y CB -0.006 38.496 38.460 0.069 0.000 0.990 186 Y HN 0.043 nan 8.280 nan 0.000 0.537 187 E N -0.025 120.211 120.200 0.059 0.000 2.347 187 E HA -0.050 4.300 4.350 0.000 0.000 0.196 187 E C 1.904 178.446 176.600 -0.097 0.000 1.008 187 E CA 0.575 56.947 56.400 -0.048 0.000 0.852 187 E CB -0.012 29.708 29.700 0.033 0.000 0.783 187 E HN 0.451 nan 8.360 nan 0.000 0.505 188 R N -0.561 119.861 120.500 -0.130 0.000 2.240 188 R HA 0.071 4.411 4.340 0.000 0.000 0.203 188 R C 0.326 176.304 176.300 -0.536 0.000 1.011 188 R CA 0.477 56.382 56.100 -0.324 0.000 1.007 188 R CB 0.125 30.172 30.300 -0.422 0.000 0.911 188 R HN 0.210 nan 8.270 nan 0.000 0.468 189 H N -1.425 117.597 119.070 -0.081 0.000 2.737 189 H HA 0.208 4.764 4.556 0.000 0.000 0.358 189 H C 0.116 175.345 175.328 -0.166 0.000 1.187 189 H CA -0.665 55.285 56.048 -0.162 0.000 1.221 189 H CB 1.869 31.464 29.762 -0.279 0.000 1.799 189 H HN -0.049 nan 8.280 nan 0.000 0.568 190 N N -0.206 118.439 118.700 -0.091 0.000 2.474 190 N HA -0.067 4.673 4.740 0.000 0.000 0.224 190 N C -0.173 175.258 175.510 -0.131 0.000 1.092 190 N CA 0.221 53.233 53.050 -0.064 0.000 0.844 190 N CB 0.879 39.339 38.487 -0.045 0.000 1.381 190 N HN 0.297 nan 8.380 nan 0.000 0.458 191 S N 0.253 115.775 115.700 -0.298 0.000 2.429 191 S HA 0.400 4.871 4.470 0.000 0.000 0.302 191 S C -1.560 172.680 174.600 -0.601 0.000 1.115 191 S CA -0.472 57.534 58.200 -0.324 0.000 1.095 191 S CB 0.065 63.142 63.200 -0.206 0.000 0.987 191 S HN 0.202 nan 8.310 nan 0.000 0.474 192 Y N 2.663 122.700 120.300 -0.439 0.000 2.331 192 Y HA 0.445 4.995 4.550 0.000 0.000 0.334 192 Y C 0.489 176.246 175.900 -0.238 0.000 0.960 192 Y CA -0.642 57.236 58.100 -0.369 0.000 1.130 192 Y CB 2.271 40.342 38.460 -0.649 0.000 1.164 192 Y HN 0.475 nan 8.280 nan 0.000 0.458 193 T N 2.387 116.982 114.554 0.069 0.000 2.881 193 T HA 0.296 4.646 4.350 0.000 0.000 0.290 193 T C -1.333 173.270 174.700 -0.162 0.000 1.000 193 T CA -0.592 61.492 62.100 -0.026 0.000 0.978 193 T CB 1.197 70.023 68.868 -0.070 0.000 0.997 193 T HN 0.724 nan 8.240 nan 0.000 0.443 194 c N 3.967 122.342 118.600 -0.375 0.000 2.271 194 c HA 0.650 5.220 4.570 0.000 0.000 0.323 194 c C -0.015 173.828 174.090 -0.412 0.000 1.245 194 c CA -0.431 55.448 56.329 -0.750 0.000 1.548 194 c CB -0.930 41.083 42.510 -0.829 0.000 2.214 194 c HN 1.016 nan 8.230 nan 0.000 0.477 195 E N 4.216 124.199 120.200 -0.361 0.000 2.176 195 E HA 0.707 5.057 4.350 0.000 0.000 0.267 195 E C -0.881 175.595 176.600 -0.206 0.000 0.893 195 E CA -0.321 55.946 56.400 -0.221 0.000 0.761 195 E CB 1.708 31.318 29.700 -0.149 0.000 1.133 195 E HN 0.898 nan 8.360 nan 0.000 0.409 196 A N 3.260 125.977 122.820 -0.172 0.000 2.365 196 A HA 0.636 4.956 4.320 0.000 0.000 0.318 196 A C -0.737 176.787 177.584 -0.099 0.000 1.091 196 A CA -0.611 51.331 52.037 -0.158 0.000 0.763 196 A CB 2.028 20.898 19.000 -0.217 0.000 1.248 196 A HN 0.547 nan 8.150 nan 0.000 0.442 197 T N 2.404 116.917 114.554 -0.069 0.000 2.792 197 T HA 0.594 4.944 4.350 0.000 0.000 0.280 197 T C -0.750 173.964 174.700 0.023 0.000 0.990 197 T CA -0.129 61.956 62.100 -0.025 0.000 0.960 197 T CB 0.429 69.282 68.868 -0.025 0.000 0.939 197 T HN 0.699 nan 8.240 nan 0.000 0.439 198 H N 1.465 120.480 119.070 -0.091 0.000 3.008 198 H HA 0.334 4.891 4.556 0.000 0.000 0.354 198 H C 0.701 176.005 175.328 -0.040 0.000 1.252 198 H CA -0.704 55.292 56.048 -0.087 0.000 1.117 198 H CB 2.058 31.741 29.762 -0.132 0.000 1.857 198 H HN 0.574 nan 8.280 nan 0.000 0.547 199 K N 0.488 120.522 120.400 -0.611 0.000 2.152 199 K HA -0.120 4.200 4.320 0.000 0.000 0.206 199 K C 1.318 177.841 176.600 -0.129 0.000 1.048 199 K CA 2.112 58.194 56.287 -0.342 0.000 0.933 199 K CB -0.128 32.138 32.500 -0.390 0.000 0.721 199 K HN 0.638 nan 8.250 nan 0.000 0.447 200 T N -2.101 112.459 114.554 0.011 0.000 3.113 200 T HA 0.007 4.357 4.350 0.000 0.000 0.263 200 T C 0.719 175.475 174.700 0.094 0.000 1.143 200 T CA 0.181 62.365 62.100 0.141 0.000 1.090 200 T CB 0.119 69.162 68.868 0.291 0.000 0.922 200 T HN 0.049 nan 8.240 nan 0.000 0.521 201 S N 0.529 116.268 115.700 0.066 0.000 2.571 201 S HA 0.450 4.920 4.470 0.000 0.000 0.284 201 S C 1.091 175.698 174.600 0.013 0.000 1.128 201 S CA -0.224 57.998 58.200 0.037 0.000 0.970 201 S CB 1.739 64.960 63.200 0.035 0.000 1.039 201 S HN 0.400 nan 8.310 nan 0.000 0.485 202 T N 0.923 115.481 114.554 0.007 0.000 2.995 202 T HA 0.108 4.458 4.350 0.000 0.000 0.269 202 T C 0.890 175.587 174.700 -0.006 0.000 1.091 202 T CA 0.876 62.975 62.100 -0.002 0.000 1.128 202 T CB -0.414 68.454 68.868 -0.001 0.000 0.891 202 T HN 0.722 nan 8.240 nan 0.000 0.492 203 S N 0.705 116.401 115.700 -0.006 0.000 2.638 203 S HA 0.712 5.182 4.470 0.000 0.000 0.302 203 S C -3.299 171.291 174.600 -0.017 0.000 1.096 203 S CA -1.911 56.282 58.200 -0.012 0.000 0.953 203 S CB 1.566 64.758 63.200 -0.012 0.000 1.107 203 S HN -0.018 nan 8.310 nan 0.000 0.503 204 P HA 0.320 nan 4.420 nan 0.000 0.268 204 P C -0.938 176.335 177.300 -0.045 0.000 1.205 204 P CA -0.195 62.882 63.100 -0.039 0.000 0.771 204 P CB 0.199 31.872 31.700 -0.046 0.000 0.858 205 I N 2.873 123.408 120.570 -0.059 0.000 2.325 205 I HA 0.252 4.422 4.170 0.000 0.000 0.291 205 I C 0.338 176.401 176.117 -0.089 0.000 1.019 205 I CA -0.674 60.587 61.300 -0.065 0.000 1.302 205 I CB 0.833 38.788 38.000 -0.075 0.000 1.401 205 I HN 0.096 nan 8.210 nan 0.000 0.485 206 V N 3.943 123.811 119.914 -0.076 0.000 2.680 206 V HA 0.692 4.813 4.120 0.000 0.000 0.309 206 V C -0.663 175.383 176.094 -0.079 0.000 1.052 206 V CA -0.666 61.580 62.300 -0.090 0.000 0.908 206 V CB 2.040 33.819 31.823 -0.074 0.000 1.001 206 V HN 0.529 nan 8.190 nan 0.000 0.431 207 K N 2.451 122.794 120.400 -0.096 0.000 2.443 207 K HA 0.799 5.119 4.320 0.000 0.000 0.252 207 K C -0.876 175.705 176.600 -0.032 0.000 0.933 207 K CA -0.189 56.060 56.287 -0.063 0.000 0.792 207 K CB 1.880 34.329 32.500 -0.084 0.000 1.185 207 K HN 1.022 nan 8.250 nan 0.000 0.425 208 S N 2.341 118.057 115.700 0.027 0.000 2.607 208 S HA 0.853 5.323 4.470 0.000 0.000 0.273 208 S C -1.785 172.922 174.600 0.178 0.000 1.148 208 S CA -0.727 57.505 58.200 0.054 0.000 0.833 208 S CB 0.741 63.930 63.200 -0.018 0.000 1.130 208 S HN 0.423 nan 8.310 nan 0.000 0.470 209 F N 0.827 120.835 119.950 0.095 0.000 2.654 209 F HA 0.704 5.231 4.527 0.000 0.000 0.308 209 F C -1.214 174.676 175.800 0.151 0.000 1.108 209 F CA -0.989 57.071 58.000 0.099 0.000 0.957 209 F CB 0.937 39.992 39.000 0.091 0.000 1.309 209 F HN 0.394 nan 8.300 nan 0.000 0.446 210 N N 2.326 121.203 118.700 0.296 0.000 2.400 210 N HA 0.323 5.063 4.740 0.000 0.000 0.288 210 N C 0.690 176.412 175.510 0.353 0.000 1.024 210 N CA -0.668 52.496 53.050 0.190 0.000 0.894 210 N CB 2.341 40.893 38.487 0.109 0.000 1.173 210 N HN 0.852 nan 8.380 nan 0.000 0.487 211 R N 1.760 122.443 120.500 0.304 0.000 2.096 211 R HA -0.139 4.201 4.340 0.000 0.000 0.240 211 R C -0.051 176.357 176.300 0.181 0.000 1.139 211 R CA 1.456 57.731 56.100 0.291 0.000 0.952 211 R CB -0.063 30.299 30.300 0.102 0.000 0.854 211 R HN 0.592 nan 8.270 nan 0.000 0.436 212 N N 0.366 119.136 118.700 0.116 0.000 3.245 212 N HA 0.230 4.970 4.740 0.000 0.000 0.296 212 N C -0.989 174.570 175.510 0.082 0.000 1.254 212 N CA 0.137 53.234 53.050 0.080 0.000 1.190 212 N CB 0.999 39.513 38.487 0.046 0.000 1.460 212 N HN 0.303 nan 8.380 nan 0.000 0.538 213 A N 0.000 122.880 122.820 0.099 0.000 2.254 213 A HA 0.000 4.320 4.320 0.000 0.000 0.244 213 A CA 0.000 52.087 52.037 0.083 0.000 0.836 213 A CB 0.000 19.058 19.000 0.097 0.000 0.831 213 A HN 0.000 nan 8.150 nan 0.000 0.486