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 1hi6_1_A DATA FIRST_RESID 1 DATA SEQUENCE DIKMTQSPSS MYTSLGERVT ITcKASQDIN SFLTWFLQKP GKSPKTLIYR DATA SEQUENCE ANRLMIGVPS RFSGSGSGQT YSLTISSLEY EDMGIYYcLQ YDDFPLTFGA DATA SEQUENCE GTKLDLKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKEINVKWKI DATA SEQUENCE DGSERQNGVL DSWTEQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 0.000 176.309 176.300 0.015 0.000 2.045 1 D CA 0.000 54.012 54.000 0.020 0.000 0.868 1 D CB 0.000 40.817 40.800 0.028 0.000 0.688 2 I N 1.772 122.344 120.570 0.003 0.000 2.598 2 I HA 0.052 4.222 4.170 0.000 0.000 0.284 2 I C 0.776 176.898 176.117 0.008 0.000 1.140 2 I CA 0.324 61.623 61.300 -0.002 0.000 1.420 2 I CB 0.527 38.510 38.000 -0.027 0.000 1.387 2 I HN 0.094 nan 8.210 nan 0.000 0.553 3 K N 7.597 128.008 120.400 0.018 0.000 2.213 3 K HA 0.427 4.747 4.320 0.000 0.000 0.270 3 K C -0.876 175.744 176.600 0.032 0.000 1.002 3 K CA -0.761 55.545 56.287 0.032 0.000 0.868 3 K CB 0.848 33.370 32.500 0.036 0.000 1.093 3 K HN 0.442 nan 8.250 nan 0.000 0.454 4 M N 3.316 122.941 119.600 0.040 0.000 2.088 4 M HA 0.182 4.662 4.480 0.000 0.000 0.346 4 M C -0.642 175.699 176.300 0.068 0.000 1.111 4 M CA -0.330 54.995 55.300 0.041 0.000 1.017 4 M CB 1.078 33.691 32.600 0.022 0.000 1.568 4 M HN 0.480 nan 8.290 nan 0.000 0.445 5 T N 3.583 118.180 114.554 0.072 0.000 2.781 5 T HA 0.351 4.701 4.350 0.000 0.000 0.305 5 T C 0.051 174.811 174.700 0.099 0.000 1.001 5 T CA -0.393 61.754 62.100 0.078 0.000 0.950 5 T CB 0.879 69.787 68.868 0.066 0.000 0.955 5 T HN 0.544 nan 8.240 nan 0.000 0.471 6 Q N 2.552 122.418 119.800 0.109 0.000 2.222 6 Q HA 0.625 4.965 4.340 0.000 0.000 0.252 6 Q C -0.627 175.433 176.000 0.101 0.000 0.926 6 Q CA -0.561 55.325 55.803 0.138 0.000 0.899 6 Q CB 0.853 29.685 28.738 0.157 0.000 1.250 6 Q HN 0.795 nan 8.270 nan 0.000 0.441 7 S N 2.753 118.513 115.700 0.101 0.000 2.537 7 S HA 0.633 5.103 4.470 0.000 0.000 0.271 7 S C -2.921 171.696 174.600 0.028 0.000 1.148 7 S CA -1.218 57.016 58.200 0.056 0.000 0.868 7 S CB 1.841 65.074 63.200 0.055 0.000 1.115 7 S HN 0.525 nan 8.310 nan 0.000 0.461 8 P HA 0.256 nan 4.420 nan 0.000 0.275 8 P C 0.810 178.098 177.300 -0.020 0.000 1.266 8 P CA -0.350 62.749 63.100 -0.002 0.000 0.793 8 P CB 0.941 32.633 31.700 -0.015 0.000 1.074 9 S N -1.386 114.307 115.700 -0.011 0.000 2.458 9 S HA 0.072 4.542 4.470 0.000 0.000 0.223 9 S C 0.889 175.453 174.600 -0.060 0.000 1.019 9 S CA 0.304 58.490 58.200 -0.024 0.000 0.937 9 S CB -0.277 62.920 63.200 -0.005 0.000 0.788 9 S HN 0.449 nan 8.310 nan 0.000 0.511 10 S N 0.582 116.238 115.700 -0.073 0.000 2.538 10 S HA 0.729 5.199 4.470 0.000 0.000 0.288 10 S C -1.284 173.101 174.600 -0.358 0.000 1.108 10 S CA -0.654 57.471 58.200 -0.125 0.000 0.971 10 S CB 1.432 64.612 63.200 -0.033 0.000 1.041 10 S HN 0.476 nan 8.310 nan 0.000 0.483 11 M N 5.249 124.579 119.600 -0.450 0.000 2.142 11 M HA 0.502 4.982 4.480 0.000 0.000 0.299 11 M C -1.935 173.981 176.300 -0.640 0.000 0.960 11 M CA -0.534 54.289 55.300 -0.796 0.000 0.920 11 M CB 0.855 33.209 32.600 -0.410 0.000 1.541 11 M HN 0.583 nan 8.290 nan 0.000 0.429 12 Y N 2.680 123.016 120.300 0.060 0.000 2.454 12 Y HA 0.728 5.278 4.550 0.000 0.000 0.345 12 Y C 0.214 176.158 175.900 0.073 0.000 0.970 12 Y CA -1.057 57.108 58.100 0.109 0.000 1.204 12 Y CB -0.612 37.919 38.460 0.118 0.000 1.122 12 Y HN 0.684 nan 8.280 nan 0.000 0.514 13 T N -0.673 113.952 114.554 0.118 0.000 2.858 13 T HA 0.851 5.201 4.350 0.000 0.000 0.285 13 T C -0.457 174.284 174.700 0.069 0.000 1.052 13 T CA -1.038 61.108 62.100 0.077 0.000 1.009 13 T CB 1.741 70.607 68.868 -0.002 0.000 1.241 13 T HN 0.426 nan 8.240 nan 0.000 0.542 14 S N 0.278 116.002 115.700 0.040 0.000 2.548 14 S HA 0.573 5.043 4.470 0.000 0.000 0.286 14 S C -0.220 174.389 174.600 0.014 0.000 1.098 14 S CA -0.928 57.289 58.200 0.028 0.000 0.930 14 S CB 0.979 64.193 63.200 0.024 0.000 1.070 14 S HN 0.700 nan 8.310 nan 0.000 0.480 15 L N 2.044 123.280 121.223 0.021 0.000 2.483 15 L HA 0.320 4.660 4.340 0.000 0.000 0.276 15 L C 1.615 178.484 176.870 -0.002 0.000 1.213 15 L CA 0.775 55.625 54.840 0.018 0.000 0.843 15 L CB -0.257 41.827 42.059 0.042 0.000 1.107 15 L HN 1.124 nan 8.230 nan 0.000 0.487 16 G N 1.287 110.076 108.800 -0.018 0.000 2.284 16 G HA2 -0.304 3.656 3.960 0.000 0.000 0.247 16 G HA3 -0.304 3.656 3.960 0.000 0.000 0.247 16 G C 0.356 175.230 174.900 -0.042 0.000 1.012 16 G CA 0.375 45.457 45.100 -0.030 0.000 0.618 16 G HN 0.710 nan 8.290 nan 0.000 0.521 17 E N 0.767 120.944 120.200 -0.038 0.000 2.422 17 E HA 0.342 4.692 4.350 0.000 0.000 0.260 17 E C 0.554 177.110 176.600 -0.074 0.000 1.108 17 E CA -0.588 55.786 56.400 -0.043 0.000 0.943 17 E CB 0.309 29.994 29.700 -0.025 0.000 0.961 17 E HN 0.396 nan 8.360 nan 0.000 0.443 18 R N 2.912 123.367 120.500 -0.074 0.000 2.229 18 R HA 0.303 4.643 4.340 0.000 0.000 0.328 18 R C -1.511 174.722 176.300 -0.112 0.000 1.009 18 R CA -0.501 55.538 56.100 -0.101 0.000 0.864 18 R CB 0.976 31.227 30.300 -0.083 0.000 1.085 18 R HN 0.315 nan 8.270 nan 0.000 0.453 19 V N 3.903 123.721 119.914 -0.161 0.000 2.495 19 V HA 0.351 4.471 4.120 0.000 0.000 0.298 19 V C -0.353 175.609 176.094 -0.220 0.000 1.031 19 V CA -0.477 61.712 62.300 -0.185 0.000 0.871 19 V CB 2.216 33.900 31.823 -0.232 0.000 0.988 19 V HN 0.821 nan 8.190 nan 0.000 0.432 20 T N 6.464 120.905 114.554 -0.189 0.000 2.812 20 T HA 0.664 5.014 4.350 0.000 0.000 0.282 20 T C -0.472 174.104 174.700 -0.207 0.000 0.990 20 T CA -0.149 61.833 62.100 -0.197 0.000 0.960 20 T CB 0.947 69.741 68.868 -0.124 0.000 0.948 20 T HN 0.365 nan 8.240 nan 0.000 0.438 21 I N 2.363 122.757 120.570 -0.294 0.000 2.530 21 I HA 0.479 4.649 4.170 0.000 0.000 0.297 21 I C 0.116 176.151 176.117 -0.137 0.000 1.011 21 I CA -0.677 60.470 61.300 -0.256 0.000 1.107 21 I CB 2.252 39.998 38.000 -0.422 0.000 1.285 21 I HN 0.471 nan 8.210 nan 0.000 0.436 22 T N 3.883 118.474 114.554 0.063 0.000 2.863 22 T HA 0.432 4.782 4.350 0.000 0.000 0.285 22 T C -1.120 173.791 174.700 0.352 0.000 1.009 22 T CA -0.349 61.880 62.100 0.216 0.000 0.989 22 T CB 1.441 70.379 68.868 0.116 0.000 1.004 22 T HN 0.514 nan 8.240 nan 0.000 0.455 23 c N 3.207 122.067 118.600 0.434 0.000 2.431 23 c HA 0.556 5.126 4.570 0.000 0.000 0.321 23 c C -0.346 173.882 174.090 0.231 0.000 1.202 23 c CA -0.980 55.518 56.329 0.282 0.000 1.398 23 c CB 0.667 43.249 42.510 0.121 0.000 2.047 23 c HN 0.816 nan 8.230 nan 0.000 0.465 24 K N 2.623 123.116 120.400 0.154 0.000 2.274 24 K HA 0.692 5.012 4.320 0.000 0.000 0.262 24 K C -0.358 176.304 176.600 0.103 0.000 0.961 24 K CA -0.079 56.286 56.287 0.130 0.000 0.833 24 K CB 1.912 34.464 32.500 0.086 0.000 1.102 24 K HN 0.751 nan 8.250 nan 0.000 0.436 25 A N 1.305 124.196 122.820 0.118 0.000 2.327 25 A HA 0.180 4.500 4.320 0.000 0.000 0.283 25 A C 0.975 178.592 177.584 0.054 0.000 1.127 25 A CA -0.499 51.581 52.037 0.071 0.000 0.810 25 A CB 0.454 19.499 19.000 0.075 0.000 1.066 25 A HN 0.813 nan 8.150 nan 0.000 0.492 26 S N 0.674 116.395 115.700 0.035 0.000 2.595 26 S HA 0.091 4.561 4.470 0.000 0.000 0.235 26 S C 0.459 175.073 174.600 0.023 0.000 0.974 26 S CA 0.783 59.000 58.200 0.028 0.000 0.942 26 S CB -0.781 62.433 63.200 0.024 0.000 0.766 26 S HN 0.987 nan 8.310 nan 0.000 0.536 27 Q N -1.102 118.714 119.800 0.027 0.000 2.756 27 Q HA 0.312 4.652 4.340 0.000 0.000 0.295 27 Q C -2.085 173.937 176.000 0.036 0.000 0.903 27 Q CA -1.031 54.786 55.803 0.023 0.000 0.768 27 Q CB 0.088 28.832 28.738 0.011 0.000 1.472 27 Q HN 0.008 nan 8.270 nan 0.000 0.416 28 D N 1.504 121.923 120.400 0.032 0.000 2.487 28 D HA 0.099 4.739 4.640 0.000 0.000 0.243 28 D C 0.540 176.869 176.300 0.047 0.000 1.154 28 D CA 0.512 54.540 54.000 0.047 0.000 0.876 28 D CB 0.608 41.425 40.800 0.028 0.000 1.161 28 D HN 0.563 nan 8.370 nan 0.000 0.478 29 I N -0.228 120.391 120.570 0.082 0.000 4.050 29 I HA 0.153 4.323 4.170 0.000 0.000 0.327 29 I C -0.023 176.115 176.117 0.036 0.000 1.473 29 I CA -0.558 60.755 61.300 0.021 0.000 1.124 29 I CB 0.058 38.015 38.000 -0.072 0.000 1.129 29 I HN 0.143 nan 8.210 nan 0.000 0.428 30 N N 2.395 121.136 118.700 0.068 0.000 2.699 30 N HA -0.240 4.500 4.740 0.000 0.000 0.256 30 N C 0.441 175.811 175.510 -0.233 0.000 0.993 30 N CA 1.148 54.192 53.050 -0.011 0.000 0.759 30 N CB -1.085 37.425 38.487 0.040 0.000 0.906 30 N HN 0.686 nan 8.380 nan 0.000 0.541 31 S N -2.659 112.996 115.700 -0.075 0.000 3.257 31 S HA -0.261 4.209 4.470 0.000 0.000 0.300 31 S C 0.153 174.433 174.600 -0.533 0.000 1.275 31 S CA 0.963 59.038 58.200 -0.207 0.000 1.023 31 S CB -1.338 61.751 63.200 -0.185 0.000 1.180 31 S HN 0.470 nan 8.310 nan 0.000 0.660 32 F N 1.711 121.394 119.950 -0.444 0.000 2.605 32 F HA 0.622 5.149 4.527 0.000 0.000 0.352 32 F C 0.281 175.478 175.800 -1.005 0.000 1.236 32 F CA -0.339 57.132 58.000 -0.882 0.000 1.267 32 F CB 0.247 38.629 39.000 -1.030 0.000 1.632 32 F HN 0.302 nan 8.300 nan 0.000 0.639 33 L N 1.525 122.517 121.223 -0.386 0.000 2.424 33 L HA 0.793 5.133 4.340 0.000 0.000 0.258 33 L C -0.558 176.347 176.870 0.059 0.000 0.995 33 L CA -0.414 54.284 54.840 -0.236 0.000 0.821 33 L CB 2.542 44.190 42.059 -0.684 0.000 1.383 33 L HN 0.283 nan 8.230 nan 0.000 0.410 34 T N -1.219 113.356 114.554 0.035 0.000 2.916 34 T HA 0.624 4.974 4.350 0.000 0.000 0.292 34 T C -1.558 173.141 174.700 -0.002 0.000 1.055 34 T CA -0.483 61.694 62.100 0.128 0.000 1.009 34 T CB 1.338 70.342 68.868 0.227 0.000 1.118 34 T HN 0.589 nan 8.240 nan 0.000 0.497 35 W N 2.297 123.764 121.300 0.277 0.000 2.600 35 W HA 0.671 5.331 4.660 0.000 0.000 0.325 35 W C -1.002 175.719 176.519 0.336 0.000 1.034 35 W CA -1.056 56.440 57.345 0.251 0.000 1.226 35 W CB 1.791 31.361 29.460 0.184 0.000 1.379 35 W HN 0.801 nan 8.180 nan 0.000 0.466 36 F N 2.143 122.353 119.950 0.433 0.000 2.613 36 F HA 0.843 5.370 4.527 0.000 0.000 0.314 36 F C -1.796 174.115 175.800 0.184 0.000 1.075 36 F CA -1.839 56.310 58.000 0.247 0.000 0.945 36 F CB 0.881 39.987 39.000 0.176 0.000 1.310 36 F HN 0.130 nan 8.300 nan 0.000 0.467 37 L N 2.266 123.577 121.223 0.147 0.000 2.346 37 L HA 0.616 4.956 4.340 0.000 0.000 0.274 37 L C -1.152 175.737 176.870 0.032 0.000 1.007 37 L CA -0.362 54.340 54.840 -0.231 0.000 0.818 37 L CB 2.021 43.780 42.059 -0.501 0.000 1.284 37 L HN 0.915 nan 8.230 nan 0.000 0.424 38 Q N 3.521 123.320 119.800 -0.001 0.000 2.304 38 Q HA 0.459 4.799 4.340 0.000 0.000 0.270 38 Q C -1.455 174.547 176.000 0.004 0.000 1.035 38 Q CA -0.744 55.117 55.803 0.096 0.000 0.781 38 Q CB 1.739 30.631 28.738 0.257 0.000 1.261 38 Q HN 0.711 nan 8.270 nan 0.000 0.444 39 K N 3.448 123.848 120.400 0.000 0.000 2.095 39 K HA 0.493 4.813 4.320 0.000 0.000 0.252 39 K C -2.520 174.092 176.600 0.020 0.000 0.977 39 K CA -1.999 54.282 56.287 -0.010 0.000 0.900 39 K CB 1.043 33.533 32.500 -0.017 0.000 1.060 39 K HN 0.414 nan 8.250 nan 0.000 0.449 40 P HA -0.090 nan 4.420 nan 0.000 0.262 40 P C 0.403 177.724 177.300 0.035 0.000 1.182 40 P CA 1.047 64.170 63.100 0.039 0.000 0.761 40 P CB 0.329 32.056 31.700 0.046 0.000 0.795 41 G N 1.818 110.640 108.800 0.037 0.000 2.186 41 G HA2 -0.277 3.683 3.960 0.000 0.000 0.266 41 G HA3 -0.277 3.683 3.960 0.000 0.000 0.266 41 G C 0.119 175.032 174.900 0.022 0.000 0.982 41 G CA 0.244 45.361 45.100 0.029 0.000 0.670 41 G HN 0.546 nan 8.290 nan 0.000 0.533 42 K N 0.063 120.477 120.400 0.023 0.000 2.295 42 K HA 0.645 4.965 4.320 0.000 0.000 0.239 42 K C 0.462 177.072 176.600 0.018 0.000 0.991 42 K CA -0.088 56.210 56.287 0.017 0.000 0.845 42 K CB 1.793 34.303 32.500 0.017 0.000 1.197 42 K HN 0.382 nan 8.250 nan 0.000 0.441 43 S N 0.497 116.201 115.700 0.007 0.000 2.632 43 S HA 0.417 4.887 4.470 0.000 0.000 0.271 43 S C -2.462 172.147 174.600 0.016 0.000 1.260 43 S CA -1.211 56.988 58.200 -0.003 0.000 1.010 43 S CB 0.612 63.797 63.200 -0.026 0.000 0.965 43 S HN 0.242 nan 8.310 nan 0.000 0.534 44 P HA 0.240 nan 4.420 nan 0.000 0.268 44 P C -0.728 176.588 177.300 0.027 0.000 1.208 44 P CA -0.141 63.001 63.100 0.070 0.000 0.777 44 P CB 0.312 31.912 31.700 -0.166 0.000 0.875 45 K N 1.836 122.306 120.400 0.116 0.000 2.578 45 K HA 0.271 4.591 4.320 0.000 0.000 0.250 45 K C -1.009 175.672 176.600 0.135 0.000 0.955 45 K CA -0.299 56.026 56.287 0.063 0.000 0.825 45 K CB 1.087 33.602 32.500 0.026 0.000 1.151 45 K HN 0.329 nan 8.250 nan 0.000 0.432 46 T N 4.950 119.565 114.554 0.101 0.000 2.919 46 T HA 0.218 4.568 4.350 0.000 0.000 0.302 46 T C 1.575 176.351 174.700 0.127 0.000 1.031 46 T CA -0.025 62.180 62.100 0.175 0.000 1.127 46 T CB 0.624 69.562 68.868 0.116 0.000 0.952 46 T HN 0.499 nan 8.240 nan 0.000 0.540 47 L N 2.050 123.373 121.223 0.166 0.000 2.547 47 L HA 0.403 4.743 4.340 0.000 0.000 0.218 47 L C 0.094 177.057 176.870 0.156 0.000 1.048 47 L CA 0.201 55.064 54.840 0.039 0.000 0.859 47 L CB 0.297 42.297 42.059 -0.099 0.000 1.128 47 L HN 0.445 nan 8.230 nan 0.000 0.483 48 I N -0.324 120.414 120.570 0.280 0.000 2.686 48 I HA 0.306 4.476 4.170 0.000 0.000 0.295 48 I C -1.234 175.077 176.117 0.322 0.000 1.114 48 I CA -0.697 60.765 61.300 0.270 0.000 1.038 48 I CB 1.854 40.079 38.000 0.374 0.000 1.238 48 I HN -0.004 nan 8.210 nan 0.000 0.420 49 Y N 2.061 122.462 120.300 0.168 0.000 2.512 49 Y HA 0.705 5.255 4.550 0.000 0.000 0.348 49 Y C 0.677 176.673 175.900 0.160 0.000 0.990 49 Y CA -1.560 56.636 58.100 0.159 0.000 1.033 49 Y CB 1.392 39.913 38.460 0.102 0.000 1.259 49 Y HN 0.699 nan 8.280 nan 0.000 0.461 50 R N 2.312 123.008 120.500 0.325 0.000 3.423 50 R HA -0.249 4.091 4.340 0.000 0.000 0.271 50 R C 0.810 177.099 176.300 -0.019 0.000 1.093 50 R CA 0.857 57.018 56.100 0.101 0.000 0.730 50 R CB -1.463 28.890 30.300 0.089 0.000 1.190 50 R HN 1.950 nan 8.270 nan 0.000 0.437 51 A N -0.834 121.997 122.820 0.019 0.000 3.925 51 A HA -0.370 3.950 4.320 0.000 0.000 0.247 51 A C 0.722 178.417 177.584 0.185 0.000 0.630 51 A CA 2.164 54.269 52.037 0.114 0.000 1.174 51 A CB -1.420 17.690 19.000 0.182 0.000 1.222 51 A HN 1.120 nan 8.150 nan 0.000 0.676 52 N N -1.397 117.338 118.700 0.058 0.000 2.361 52 N HA 0.205 4.945 4.740 0.000 0.000 0.253 52 N C -0.421 175.046 175.510 -0.072 0.000 1.413 52 N CA 0.155 53.228 53.050 0.038 0.000 0.821 52 N CB -0.053 38.460 38.487 0.043 0.000 1.380 52 N HN 0.645 nan 8.380 nan 0.000 0.493 53 R N 0.676 121.036 120.500 -0.235 0.000 2.387 53 R HA 0.455 4.795 4.340 0.000 0.000 0.314 53 R C -0.306 175.757 176.300 -0.394 0.000 0.958 53 R CA -0.667 55.184 56.100 -0.416 0.000 0.846 53 R CB 2.165 31.999 30.300 -0.777 0.000 1.147 53 R HN 0.093 nan 8.270 nan 0.000 0.447 54 L N 3.716 124.856 121.223 -0.139 0.000 2.410 54 L HA 0.156 4.496 4.340 0.000 0.000 0.273 54 L C 0.476 177.414 176.870 0.112 0.000 1.152 54 L CA 0.018 54.865 54.840 0.012 0.000 0.855 54 L CB 0.626 42.720 42.059 0.059 0.000 1.129 54 L HN 0.437 nan 8.230 nan 0.000 0.463 55 M N 4.518 124.233 119.600 0.193 0.000 2.228 55 M HA 0.113 4.593 4.480 0.000 0.000 0.351 55 M C 0.199 176.593 176.300 0.156 0.000 1.233 55 M CA -0.052 55.403 55.300 0.258 0.000 1.129 55 M CB 0.862 33.575 32.600 0.189 0.000 1.604 55 M HN 0.458 nan 8.290 nan 0.000 0.457 56 I N 2.870 123.527 120.570 0.145 0.000 2.775 56 I HA 0.081 4.251 4.170 0.000 0.000 0.290 56 I C 1.168 177.330 176.117 0.074 0.000 1.203 56 I CA 1.622 62.980 61.300 0.097 0.000 1.433 56 I CB 0.392 38.438 38.000 0.077 0.000 1.354 56 I HN 0.994 nan 8.210 nan 0.000 0.579 57 G N 4.989 113.830 108.800 0.069 0.000 2.199 57 G HA2 -0.220 3.740 3.960 0.000 0.000 0.254 57 G HA3 -0.220 3.740 3.960 0.000 0.000 0.254 57 G C 0.056 174.999 174.900 0.071 0.000 0.982 57 G CA 0.095 45.232 45.100 0.061 0.000 0.632 57 G HN 0.641 nan 8.290 nan 0.000 0.529 58 V N 3.831 123.792 119.914 0.079 0.000 2.498 58 V HA 0.448 4.568 4.120 0.000 0.000 0.279 58 V C -1.067 175.123 176.094 0.160 0.000 1.048 58 V CA -1.283 61.068 62.300 0.086 0.000 0.967 58 V CB 1.316 33.162 31.823 0.038 0.000 0.988 58 V HN 0.279 nan 8.190 nan 0.000 0.473 59 P HA 0.042 nan 4.420 nan 0.000 0.265 59 P C 0.852 178.313 177.300 0.268 0.000 1.193 59 P CA 0.064 63.312 63.100 0.248 0.000 0.765 59 P CB 0.712 32.575 31.700 0.272 0.000 0.823 60 S N 3.159 118.944 115.700 0.141 0.000 2.493 60 S HA -0.209 4.261 4.470 0.000 0.000 0.243 60 S C 1.569 176.197 174.600 0.048 0.000 0.991 60 S CA 0.677 58.935 58.200 0.097 0.000 0.957 60 S CB -0.777 62.455 63.200 0.053 0.000 0.756 60 S HN 0.657 nan 8.310 nan 0.000 0.521 61 R N 0.065 120.555 120.500 -0.017 0.000 2.328 61 R HA 0.118 4.458 4.340 0.000 0.000 0.207 61 R C -0.544 175.590 176.300 -0.276 0.000 1.056 61 R CA 0.344 56.338 56.100 -0.175 0.000 1.016 61 R CB -0.474 29.660 30.300 -0.276 0.000 0.872 61 R HN 0.392 nan 8.270 nan 0.000 0.471 62 F N 1.821 121.763 119.950 -0.013 0.000 2.408 62 F HA 0.331 4.858 4.527 0.000 0.000 0.344 62 F C 0.285 176.068 175.800 -0.028 0.000 1.112 62 F CA -0.338 57.645 58.000 -0.028 0.000 1.096 62 F CB 1.802 40.813 39.000 0.019 0.000 1.129 62 F HN 0.083 nan 8.300 nan 0.000 0.486 63 S N 1.376 117.140 115.700 0.107 0.000 2.541 63 S HA 0.900 5.370 4.470 0.000 0.000 0.271 63 S C -0.741 173.876 174.600 0.028 0.000 1.133 63 S CA -0.840 57.396 58.200 0.060 0.000 0.876 63 S CB 1.641 64.851 63.200 0.017 0.000 1.105 63 S HN 0.914 nan 8.310 nan 0.000 0.470 64 G N 0.401 109.248 108.800 0.077 0.000 2.498 64 G HA2 0.816 4.776 3.960 0.000 0.000 0.312 64 G HA3 0.816 4.776 3.960 0.000 0.000 0.312 64 G C -0.682 174.305 174.900 0.144 0.000 1.230 64 G CA -0.468 44.717 45.100 0.143 0.000 0.968 64 G HN 1.747 nan 8.290 nan 0.000 0.481 65 S N -1.404 114.417 115.700 0.203 0.000 2.611 65 S HA 0.935 5.405 4.470 0.000 0.000 0.268 65 S C -0.227 174.463 174.600 0.151 0.000 1.156 65 S CA 0.040 58.321 58.200 0.135 0.000 0.817 65 S CB 1.567 64.796 63.200 0.049 0.000 1.122 65 S HN 2.656 nan 8.310 nan 0.000 0.466 66 G N -0.073 108.721 108.800 -0.010 0.000 2.357 66 G HA2 0.442 4.402 3.960 0.000 0.000 0.643 66 G HA3 0.442 4.402 3.960 0.000 0.000 0.643 66 G C -0.030 174.656 174.900 -0.357 0.000 1.358 66 G CA 0.522 45.435 45.100 -0.313 0.000 0.986 66 G HN 2.110 nan 8.290 nan 0.000 0.620 67 S N -2.010 113.350 115.700 -0.565 0.000 2.699 67 S HA 0.459 4.929 4.470 0.000 0.000 0.277 67 S C 1.574 176.085 174.600 -0.148 0.000 1.062 67 S CA 1.104 59.167 58.200 -0.228 0.000 1.116 67 S CB 0.396 63.523 63.200 -0.122 0.000 0.977 67 S HN 2.053 nan 8.310 nan 0.000 0.498 68 G N 1.208 109.856 108.800 -0.254 0.000 2.534 68 G HA2 0.338 4.298 3.960 0.000 0.000 0.220 68 G HA3 0.338 4.298 3.960 0.000 0.000 0.220 68 G C 0.998 175.908 174.900 0.016 0.000 1.699 68 G CA 0.305 45.364 45.100 -0.070 0.000 0.769 68 G HN 0.364 nan 8.290 nan 0.000 0.632 69 Q N -0.387 119.381 119.800 -0.054 0.000 2.245 69 Q HA 0.212 4.552 4.340 0.000 0.000 0.236 69 Q C -0.417 175.607 176.000 0.040 0.000 0.842 69 Q CA 0.184 56.028 55.803 0.069 0.000 0.945 69 Q CB 1.383 30.142 28.738 0.036 0.000 1.122 69 Q HN 0.324 nan 8.270 nan 0.000 0.506 70 T N 0.851 115.263 114.554 -0.237 0.000 2.791 70 T HA 0.491 4.841 4.350 0.000 0.000 0.288 70 T C -1.203 173.234 174.700 -0.439 0.000 0.999 70 T CA -0.345 61.647 62.100 -0.179 0.000 0.952 70 T CB 0.500 69.300 68.868 -0.113 0.000 0.938 70 T HN -0.032 nan 8.240 nan 0.000 0.444 71 Y N 0.634 121.008 120.300 0.124 0.000 2.462 71 Y HA 0.630 5.180 4.550 0.000 0.000 0.346 71 Y C 0.402 176.534 175.900 0.387 0.000 0.976 71 Y CA -0.984 57.249 58.100 0.221 0.000 1.044 71 Y CB 2.193 40.767 38.460 0.189 0.000 1.230 71 Y HN 0.518 nan 8.280 nan 0.000 0.455 72 S N 2.751 118.709 115.700 0.431 0.000 2.542 72 S HA 0.641 5.111 4.470 0.000 0.000 0.293 72 S C -1.698 172.883 174.600 -0.032 0.000 1.089 72 S CA -0.649 57.671 58.200 0.199 0.000 0.961 72 S CB 1.749 64.974 63.200 0.042 0.000 1.062 72 S HN 0.514 nan 8.310 nan 0.000 0.483 73 L N 2.707 123.588 121.223 -0.571 0.000 2.313 73 L HA 0.698 5.038 4.340 0.000 0.000 0.283 73 L C -0.673 175.917 176.870 -0.467 0.000 1.013 73 L CA 0.312 54.653 54.840 -0.832 0.000 0.816 73 L CB 1.502 42.519 42.059 -1.737 0.000 1.236 73 L HN 0.607 nan 8.230 nan 0.000 0.419 74 T N 6.418 120.805 114.554 -0.279 0.000 2.807 74 T HA 0.598 4.948 4.350 0.000 0.000 0.279 74 T C -0.258 174.306 174.700 -0.227 0.000 0.993 74 T CA -0.113 61.852 62.100 -0.224 0.000 0.970 74 T CB 0.970 69.750 68.868 -0.146 0.000 0.950 74 T HN 0.444 nan 8.240 nan 0.000 0.441 75 I N 3.088 123.484 120.570 -0.289 0.000 2.359 75 I HA 0.170 4.340 4.170 0.000 0.000 0.284 75 I C 1.667 177.607 176.117 -0.296 0.000 1.018 75 I CA -0.515 60.542 61.300 -0.405 0.000 1.173 75 I CB 1.621 39.343 38.000 -0.464 0.000 1.326 75 I HN 0.781 nan 8.210 nan 0.000 0.462 76 S N 3.256 118.797 115.700 -0.266 0.000 2.370 76 S HA -0.132 4.338 4.470 0.000 0.000 0.226 76 S C 0.960 175.465 174.600 -0.158 0.000 1.033 76 S CA 0.918 59.012 58.200 -0.176 0.000 1.011 76 S CB -0.010 63.106 63.200 -0.139 0.000 0.852 76 S HN 0.599 nan 8.310 nan 0.000 0.457 77 S N 0.253 115.840 115.700 -0.188 0.000 2.609 77 S HA 0.435 4.905 4.470 0.000 0.000 0.250 77 S C -0.636 173.874 174.600 -0.150 0.000 1.112 77 S CA -0.830 57.288 58.200 -0.136 0.000 1.102 77 S CB 0.250 63.393 63.200 -0.095 0.000 1.124 77 S HN 0.459 nan 8.310 nan 0.000 0.460 78 L N 4.301 125.446 121.223 -0.131 0.000 2.559 78 L HA 0.204 4.544 4.340 0.000 0.000 0.282 78 L C 0.513 177.357 176.870 -0.043 0.000 1.232 78 L CA 0.753 55.532 54.840 -0.102 0.000 0.885 78 L CB 0.366 42.382 42.059 -0.070 0.000 1.131 78 L HN 0.701 nan 8.230 nan 0.000 0.498 79 E N 2.120 122.311 120.200 -0.014 0.000 2.312 79 E HA 0.053 4.403 4.350 0.000 0.000 0.267 79 E C -0.171 176.475 176.600 0.077 0.000 0.894 79 E CA -0.710 55.717 56.400 0.046 0.000 0.773 79 E CB 1.524 31.255 29.700 0.052 0.000 1.241 79 E HN 0.439 nan 8.360 nan 0.000 0.432 80 Y N 2.330 122.647 120.300 0.027 0.000 2.139 80 Y HA -0.296 4.254 4.550 0.000 0.000 0.282 80 Y C 1.673 177.606 175.900 0.054 0.000 1.179 80 Y CA 2.523 60.642 58.100 0.032 0.000 1.161 80 Y CB 0.079 38.550 38.460 0.018 0.000 0.970 80 Y HN 0.628 nan 8.280 nan 0.000 0.511 81 E N -0.603 119.637 120.200 0.067 0.000 2.219 81 E HA -0.228 4.122 4.350 0.000 0.000 0.198 81 E C 1.386 177.997 176.600 0.019 0.000 0.998 81 E CA 1.243 57.670 56.400 0.045 0.000 0.818 81 E CB -0.249 29.526 29.700 0.124 0.000 0.741 81 E HN 0.567 nan 8.360 nan 0.000 0.477 82 D N 0.124 120.565 120.400 0.068 0.000 2.371 82 D HA -0.040 4.600 4.640 0.000 0.000 0.221 82 D C 0.506 176.882 176.300 0.125 0.000 0.986 82 D CA 0.520 54.636 54.000 0.194 0.000 0.899 82 D CB 0.024 40.973 40.800 0.248 0.000 0.902 82 D HN 0.118 nan 8.370 nan 0.000 0.530 83 M N 0.558 120.116 119.600 -0.070 0.000 2.252 83 M HA 0.370 4.850 4.480 0.000 0.000 0.333 83 M C 1.227 177.476 176.300 -0.084 0.000 1.111 83 M CA 0.658 55.906 55.300 -0.087 0.000 1.140 83 M CB 0.540 32.989 32.600 -0.252 0.000 1.538 83 M HN 0.184 nan 8.290 nan 0.000 0.448 84 G N 2.758 111.525 108.800 -0.054 0.000 2.339 84 G HA2 0.203 4.163 3.960 0.000 0.000 0.275 84 G HA3 0.203 4.163 3.960 0.000 0.000 0.275 84 G C -1.623 173.200 174.900 -0.128 0.000 1.323 84 G CA -1.062 43.973 45.100 -0.108 0.000 0.927 84 G HN 0.592 nan 8.290 nan 0.000 0.486 85 I N 0.697 121.143 120.570 -0.208 0.000 2.378 85 I HA 0.456 4.626 4.170 0.000 0.000 0.291 85 I C -0.895 174.934 176.117 -0.479 0.000 0.992 85 I CA -0.715 60.418 61.300 -0.278 0.000 1.154 85 I CB 1.637 39.473 38.000 -0.273 0.000 1.315 85 I HN 0.402 nan 8.210 nan 0.000 0.448 86 Y N 5.369 125.445 120.300 -0.373 0.000 2.323 86 Y HA 0.511 5.061 4.550 0.000 0.000 0.331 86 Y C -0.594 175.029 175.900 -0.462 0.000 1.092 86 Y CA -0.234 57.695 58.100 -0.284 0.000 1.150 86 Y CB 1.149 39.539 38.460 -0.117 0.000 1.200 86 Y HN 0.330 nan 8.280 nan 0.000 0.472 87 Y N 0.821 121.014 120.300 -0.178 0.000 2.553 87 Y HA 0.583 5.133 4.550 0.000 0.000 0.347 87 Y C -0.306 175.473 175.900 -0.202 0.000 1.019 87 Y CA -1.506 56.409 58.100 -0.308 0.000 1.032 87 Y CB 1.588 39.548 38.460 -0.832 0.000 1.284 87 Y HN 0.730 nan 8.280 nan 0.000 0.466 88 c N 1.730 120.352 118.600 0.036 0.000 2.493 88 c HA 0.926 5.496 4.570 0.000 0.000 0.326 88 c C -1.101 172.962 174.090 -0.045 0.000 1.200 88 c CA -1.011 55.120 56.329 -0.332 0.000 1.739 88 c CB 0.784 42.726 42.510 -0.946 0.000 2.300 88 c HN 0.825 nan 8.230 nan 0.000 0.500 89 L N 3.131 124.303 121.223 -0.086 0.000 2.409 89 L HA 0.663 5.003 4.340 0.000 0.000 0.272 89 L C -0.552 176.232 176.870 -0.144 0.000 0.980 89 L CA -0.154 54.607 54.840 -0.132 0.000 0.826 89 L CB 1.959 43.993 42.059 -0.043 0.000 1.268 89 L HN 0.980 nan 8.230 nan 0.000 0.407 90 Q N 3.647 123.322 119.800 -0.208 0.000 2.271 90 Q HA 0.488 4.828 4.340 0.000 0.000 0.258 90 Q C -1.207 174.735 176.000 -0.098 0.000 0.936 90 Q CA -0.105 55.583 55.803 -0.192 0.000 0.909 90 Q CB 1.255 29.863 28.738 -0.216 0.000 1.253 90 Q HN 0.647 nan 8.270 nan 0.000 0.440 91 Y N -0.304 119.892 120.300 -0.173 0.000 2.696 91 Y HA 0.442 4.992 4.550 0.000 0.000 0.255 91 Y C -0.020 175.694 175.900 -0.310 0.000 1.103 91 Y CA -1.133 56.834 58.100 -0.221 0.000 1.126 91 Y CB 0.055 38.411 38.460 -0.173 0.000 1.197 91 Y HN 0.743 nan 8.280 nan 0.000 0.574 92 D N 0.744 120.895 120.400 -0.414 0.000 2.289 92 D HA -0.000 4.640 4.640 0.000 0.000 0.207 92 D C -0.304 175.754 176.300 -0.402 0.000 0.966 92 D CA 1.047 54.805 54.000 -0.403 0.000 0.868 92 D CB 0.502 41.206 40.800 -0.159 0.000 0.943 92 D HN 0.495 nan 8.370 nan 0.000 0.514 93 D N -1.864 118.309 120.400 -0.378 0.000 2.706 93 D HA 0.169 4.809 4.640 0.000 0.000 0.225 93 D C -1.395 174.705 176.300 -0.333 0.000 1.241 93 D CA -0.655 53.108 54.000 -0.394 0.000 0.784 93 D CB 0.621 41.300 40.800 -0.201 0.000 1.521 93 D HN -0.229 nan 8.370 nan 0.000 0.461 94 F N 2.314 122.231 119.950 -0.055 0.000 2.429 94 F HA 0.401 4.928 4.527 0.000 0.000 0.348 94 F C -1.336 174.445 175.800 -0.032 0.000 1.109 94 F CA -1.568 56.406 58.000 -0.042 0.000 1.232 94 F CB 0.227 39.206 39.000 -0.036 0.000 1.157 94 F HN 0.091 nan 8.300 nan 0.000 0.564 95 P HA 0.216 nan 4.420 nan 0.000 0.279 95 P C -0.619 176.755 177.300 0.122 0.000 1.239 95 P CA -0.374 62.843 63.100 0.195 0.000 0.789 95 P CB 1.044 32.809 31.700 0.108 0.000 0.933 96 L N 2.362 123.671 121.223 0.142 0.000 2.485 96 L HA 0.165 4.505 4.340 0.000 0.000 0.275 96 L C 1.157 177.957 176.870 -0.117 0.000 1.207 96 L CA 0.714 55.538 54.840 -0.027 0.000 0.855 96 L CB -0.111 41.915 42.059 -0.055 0.000 1.114 96 L HN 0.571 nan 8.230 nan 0.000 0.485 97 T N -0.815 113.594 114.554 -0.242 0.000 2.906 97 T HA 0.690 5.040 4.350 0.000 0.000 0.295 97 T C -0.700 173.799 174.700 -0.334 0.000 1.061 97 T CA -0.757 61.243 62.100 -0.167 0.000 1.000 97 T CB 1.628 70.483 68.868 -0.023 0.000 1.103 97 T HN 0.155 nan 8.240 nan 0.000 0.486 98 F N 0.180 120.164 119.950 0.056 0.000 2.556 98 F HA 0.746 5.273 4.527 0.000 0.000 0.327 98 F C 1.119 176.965 175.800 0.078 0.000 1.059 98 F CA -0.829 57.217 58.000 0.076 0.000 0.953 98 F CB 1.502 40.551 39.000 0.082 0.000 1.227 98 F HN 1.001 nan 8.300 nan 0.000 0.478 99 G N -0.190 108.786 108.800 0.293 0.000 2.537 99 G HA2 0.440 4.400 3.960 0.000 0.000 0.273 99 G HA3 0.440 4.400 3.960 0.000 0.000 0.273 99 G C 0.489 175.568 174.900 0.299 0.000 1.189 99 G CA -0.253 44.980 45.100 0.221 0.000 0.881 99 G HN 0.910 nan 8.290 nan 0.000 0.535 100 A N -0.376 122.570 122.820 0.211 0.000 2.239 100 A HA 0.508 4.828 4.320 0.000 0.000 0.209 100 A C 1.589 179.288 177.584 0.192 0.000 1.171 100 A CA 1.406 53.566 52.037 0.203 0.000 0.768 100 A CB -1.027 18.043 19.000 0.116 0.000 0.790 100 A HN 2.569 nan 8.150 nan 0.000 0.478 101 G N -1.847 107.021 108.800 0.113 0.000 2.781 101 G HA2 0.216 4.176 3.960 0.000 0.000 0.683 101 G HA3 0.216 4.176 3.960 0.000 0.000 0.683 101 G C -0.127 174.660 174.900 -0.188 0.000 1.390 101 G CA 0.102 45.029 45.100 -0.289 0.000 0.850 101 G HN 1.846 nan 8.290 nan 0.000 0.557 102 T N -0.931 113.481 114.554 -0.235 0.000 3.011 102 T HA 0.643 4.993 4.350 0.000 0.000 0.303 102 T C -0.263 174.370 174.700 -0.111 0.000 0.997 102 T CA -0.463 61.563 62.100 -0.123 0.000 1.007 102 T CB 1.126 69.948 68.868 -0.076 0.000 1.017 102 T HN 0.752 nan 8.240 nan 0.000 0.443 103 K N 3.353 123.691 120.400 -0.103 0.000 2.339 103 K HA 0.420 4.740 4.320 0.000 0.000 0.286 103 K C -0.524 176.050 176.600 -0.044 0.000 1.050 103 K CA -0.780 55.468 56.287 -0.064 0.000 0.956 103 K CB 0.829 33.297 32.500 -0.052 0.000 0.990 103 K HN 0.362 nan 8.250 nan 0.000 0.475 104 L N 3.125 124.358 121.223 0.017 0.000 2.276 104 L HA 0.223 4.563 4.340 0.000 0.000 0.286 104 L C -0.581 176.307 176.870 0.029 0.000 1.061 104 L CA 0.143 54.991 54.840 0.012 0.000 0.807 104 L CB 0.936 43.063 42.059 0.113 0.000 1.177 104 L HN 0.587 nan 8.230 nan 0.000 0.429 105 D N 3.386 123.805 120.400 0.033 0.000 2.780 105 D HA 0.310 4.950 4.640 0.000 0.000 0.242 105 D C -0.979 175.413 176.300 0.154 0.000 1.135 105 D CA -0.401 53.680 54.000 0.135 0.000 0.859 105 D CB 1.516 42.453 40.800 0.228 0.000 1.530 105 D HN 0.336 nan 8.370 nan 0.000 0.493 106 L N 3.570 124.880 121.223 0.146 0.000 2.369 106 L HA 0.183 4.523 4.340 0.000 0.000 0.279 106 L C 0.981 177.914 176.870 0.104 0.000 1.108 106 L CA -0.137 54.764 54.840 0.101 0.000 0.852 106 L CB 0.480 42.577 42.059 0.063 0.000 1.169 106 L HN 0.340 nan 8.230 nan 0.000 0.452 107 K N 4.727 125.187 120.400 0.100 0.000 2.258 107 K HA 0.344 4.664 4.320 0.000 0.000 0.264 107 K C -0.219 176.252 176.600 -0.215 0.000 1.007 107 K CA -0.268 56.044 56.287 0.042 0.000 0.941 107 K CB 0.776 33.360 32.500 0.141 0.000 0.966 107 K HN 0.703 nan 8.250 nan 0.000 0.480 108 R N 0.832 121.060 120.500 -0.454 0.000 2.756 108 R HA 0.496 4.836 4.340 0.000 0.000 0.273 108 R C -1.676 174.472 176.300 -0.254 0.000 1.030 108 R CA -0.682 55.192 56.100 -0.376 0.000 0.887 108 R CB 0.240 30.252 30.300 -0.480 0.000 1.274 108 R HN 0.509 nan 8.270 nan 0.000 0.461 109 A N 0.776 123.527 122.820 -0.114 0.000 2.483 109 A HA 0.259 4.579 4.320 0.000 0.000 0.238 109 A C -0.617 177.027 177.584 0.101 0.000 1.070 109 A CA 0.040 52.081 52.037 0.007 0.000 0.770 109 A CB -0.221 18.786 19.000 0.012 0.000 1.008 109 A HN 0.626 nan 8.150 nan 0.000 0.497 110 D N 0.564 121.076 120.400 0.187 0.000 2.458 110 D HA 0.434 5.074 4.640 0.000 0.000 0.243 110 D C 0.064 176.506 176.300 0.237 0.000 1.146 110 D CA 1.444 55.621 54.000 0.296 0.000 0.877 110 D CB 0.889 41.836 40.800 0.244 0.000 1.176 110 D HN 0.726 nan 8.370 nan 0.000 0.461 111 A N 1.683 124.681 122.820 0.297 0.000 2.375 111 A HA 0.681 5.001 4.320 0.000 0.000 0.295 111 A C -0.161 177.486 177.584 0.105 0.000 1.066 111 A CA -0.694 51.454 52.037 0.186 0.000 0.722 111 A CB 1.288 20.391 19.000 0.172 0.000 1.206 111 A HN 0.553 nan 8.150 nan 0.000 0.435 112 A N 3.947 126.787 122.820 0.034 0.000 2.366 112 A HA 0.742 5.062 4.320 0.000 0.000 0.249 112 A C -2.234 175.332 177.584 -0.029 0.000 1.084 112 A CA -1.206 50.776 52.037 -0.092 0.000 0.794 112 A CB -0.235 18.756 19.000 -0.015 0.000 1.034 112 A HN 0.613 nan 8.150 nan 0.000 0.491 113 P HA 0.256 nan 4.420 nan 0.000 0.281 113 P C -0.667 176.670 177.300 0.061 0.000 1.249 113 P CA -0.102 63.046 63.100 0.080 0.000 0.810 113 P CB 0.922 32.576 31.700 -0.077 0.000 1.008 114 T N 1.558 116.179 114.554 0.112 0.000 2.738 114 T HA 0.306 4.656 4.350 0.000 0.000 0.298 114 T C 0.105 174.868 174.700 0.105 0.000 0.962 114 T CA -0.271 61.880 62.100 0.086 0.000 0.972 114 T CB 0.138 69.059 68.868 0.088 0.000 0.928 114 T HN 0.086 nan 8.240 nan 0.000 0.474 115 V N 3.530 123.484 119.914 0.066 0.000 2.472 115 V HA 0.636 4.756 4.120 0.000 0.000 0.290 115 V C 0.097 176.236 176.094 0.074 0.000 1.037 115 V CA -0.674 61.666 62.300 0.067 0.000 0.908 115 V CB 1.691 33.509 31.823 -0.008 0.000 0.985 115 V HN 0.911 nan 8.190 nan 0.000 0.454 116 S N 4.762 120.544 115.700 0.136 0.000 2.619 116 S HA 0.626 5.096 4.470 0.000 0.000 0.280 116 S C -0.663 173.954 174.600 0.029 0.000 1.150 116 S CA -0.374 57.867 58.200 0.067 0.000 0.978 116 S CB 1.806 65.155 63.200 0.248 0.000 1.041 116 S HN 0.714 nan 8.310 nan 0.000 0.485 117 I N 2.645 123.104 120.570 -0.185 0.000 2.525 117 I HA 0.691 4.861 4.170 0.000 0.000 0.301 117 I C -1.817 174.068 176.117 -0.386 0.000 0.992 117 I CA -1.017 60.259 61.300 -0.041 0.000 1.162 117 I CB 0.838 38.921 38.000 0.139 0.000 1.332 117 I HN 0.557 nan 8.210 nan 0.000 0.458 118 F N 6.532 126.487 119.950 0.008 0.000 2.539 118 F HA 0.517 5.044 4.527 0.000 0.000 0.328 118 F C -2.320 173.339 175.800 -0.235 0.000 1.148 118 F CA -2.106 55.813 58.000 -0.134 0.000 0.940 118 F CB 1.249 40.185 39.000 -0.107 0.000 1.194 118 F HN 0.261 nan 8.300 nan 0.000 0.438 119 P HA 0.168 nan 4.420 nan 0.000 0.271 119 P C -2.518 174.636 177.300 -0.243 0.000 1.244 119 P CA -0.950 61.820 63.100 -0.549 0.000 0.793 119 P CB 0.138 31.291 31.700 -0.911 0.000 0.984 120 P HA 0.027 nan 4.420 nan 0.000 0.269 120 P C -0.098 177.120 177.300 -0.136 0.000 1.215 120 P CA 0.149 63.096 63.100 -0.254 0.000 0.780 120 P CB 0.187 31.637 31.700 -0.417 0.000 0.898 121 S N 0.456 116.098 115.700 -0.096 0.000 2.624 121 S HA 0.143 4.613 4.470 0.000 0.000 0.263 121 S C 1.216 175.791 174.600 -0.041 0.000 1.287 121 S CA -0.159 58.009 58.200 -0.053 0.000 0.990 121 S CB 0.431 63.606 63.200 -0.042 0.000 0.950 121 S HN 0.298 nan 8.310 nan 0.000 0.561 122 S N 0.565 116.253 115.700 -0.020 0.000 2.406 122 S HA -0.039 4.431 4.470 0.000 0.000 0.228 122 S C 1.736 176.331 174.600 -0.008 0.000 1.020 122 S CA 1.000 59.197 58.200 -0.006 0.000 0.965 122 S CB -0.462 62.739 63.200 0.002 0.000 0.798 122 S HN 0.807 nan 8.310 nan 0.000 0.488 123 E N 1.104 121.295 120.200 -0.014 0.000 2.072 123 E HA -0.185 4.165 4.350 0.000 0.000 0.191 123 E C 2.215 178.804 176.600 -0.019 0.000 0.985 123 E CA 0.922 57.313 56.400 -0.014 0.000 0.801 123 E CB -0.119 29.572 29.700 -0.015 0.000 0.750 123 E HN 0.501 nan 8.360 nan 0.000 0.452 124 Q N 0.832 120.612 119.800 -0.033 0.000 2.084 124 Q HA -0.171 4.169 4.340 0.000 0.000 0.202 124 Q C 2.210 178.190 176.000 -0.034 0.000 0.978 124 Q CA 1.040 56.818 55.803 -0.042 0.000 0.844 124 Q CB -0.031 28.666 28.738 -0.069 0.000 0.898 124 Q HN 0.293 nan 8.270 nan 0.000 0.426 125 L N 0.100 121.306 121.223 -0.028 0.000 2.079 125 L HA -0.198 4.142 4.340 0.000 0.000 0.210 125 L C 2.407 179.283 176.870 0.010 0.000 1.081 125 L CA 1.545 56.385 54.840 -0.000 0.000 0.752 125 L CB -0.523 41.552 42.059 0.027 0.000 0.896 125 L HN 0.322 nan 8.230 nan 0.000 0.433 126 T N -1.264 113.293 114.554 0.004 0.000 2.867 126 T HA -0.131 4.219 4.350 0.000 0.000 0.268 126 T C 1.978 176.680 174.700 0.002 0.000 1.057 126 T CA 1.461 63.564 62.100 0.005 0.000 1.136 126 T CB -0.029 68.840 68.868 0.002 0.000 0.874 126 T HN 0.268 nan 8.240 nan 0.000 0.466 127 S N -0.102 115.595 115.700 -0.005 0.000 2.515 127 S HA 0.226 4.696 4.470 0.000 0.000 0.231 127 S C 1.858 176.456 174.600 -0.003 0.000 0.987 127 S CA 0.737 58.933 58.200 -0.006 0.000 0.936 127 S CB -0.178 63.014 63.200 -0.014 0.000 0.766 127 S HN 0.761 nan 8.310 nan 0.000 0.528 128 G N 0.508 109.309 108.800 0.002 0.000 2.176 128 G HA2 -0.132 3.828 3.960 0.000 0.000 0.232 128 G HA3 -0.132 3.828 3.960 0.000 0.000 0.232 128 G C 0.209 175.112 174.900 0.005 0.000 0.986 128 G CA -0.277 44.828 45.100 0.009 0.000 0.643 128 G HN 0.833 nan 8.290 nan 0.000 0.522 129 G N -0.758 108.034 108.800 -0.013 0.000 2.509 129 G HA2 0.883 4.843 3.960 0.000 0.000 0.328 129 G HA3 0.883 4.843 3.960 0.000 0.000 0.328 129 G C -0.344 174.515 174.900 -0.067 0.000 1.194 129 G CA -0.078 45.002 45.100 -0.033 0.000 0.967 129 G HN 1.670 nan 8.290 nan 0.000 0.488 130 A N 0.123 122.875 122.820 -0.113 0.000 2.497 130 A HA 0.680 5.000 4.320 0.000 0.000 0.280 130 A C -0.516 176.903 177.584 -0.275 0.000 1.065 130 A CA -0.428 51.459 52.037 -0.248 0.000 0.781 130 A CB 1.266 20.085 19.000 -0.301 0.000 1.289 130 A HN 0.734 nan 8.150 nan 0.000 0.415 131 S N 1.155 116.688 115.700 -0.278 0.000 2.498 131 S HA 0.539 5.009 4.470 0.000 0.000 0.317 131 S C -0.368 174.077 174.600 -0.259 0.000 1.090 131 S CA -0.464 57.590 58.200 -0.244 0.000 1.089 131 S CB 1.437 64.536 63.200 -0.169 0.000 0.997 131 S HN 0.680 nan 8.310 nan 0.000 0.470 132 V N 4.474 124.219 119.914 -0.281 0.000 2.333 132 V HA 0.393 4.513 4.120 0.000 0.000 0.274 132 V C 0.077 176.139 176.094 -0.054 0.000 1.028 132 V CA -0.587 61.627 62.300 -0.144 0.000 0.851 132 V CB 1.045 32.797 31.823 -0.119 0.000 1.000 132 V HN 0.642 nan 8.190 nan 0.000 0.456 133 V N 3.854 123.810 119.914 0.069 0.000 2.716 133 V HA 0.534 4.654 4.120 0.000 0.000 0.304 133 V C -0.029 176.183 176.094 0.197 0.000 1.053 133 V CA -0.412 61.900 62.300 0.020 0.000 0.984 133 V CB 1.884 33.539 31.823 -0.280 0.000 1.021 133 V HN 0.985 nan 8.190 nan 0.000 0.467 134 c N 4.476 123.095 118.600 0.032 0.000 2.642 134 c HA 0.692 5.262 4.570 0.000 0.000 0.344 134 c C -1.276 172.722 174.090 -0.154 0.000 1.110 134 c CA -0.728 55.614 56.329 0.021 0.000 1.298 134 c CB 0.376 42.879 42.510 -0.011 0.000 1.827 134 c HN 0.666 nan 8.230 nan 0.000 0.467 135 F N 5.763 125.835 119.950 0.203 0.000 2.444 135 F HA 0.683 5.210 4.527 0.000 0.000 0.342 135 F C -0.149 175.703 175.800 0.086 0.000 1.121 135 F CA -0.910 57.167 58.000 0.128 0.000 0.997 135 F CB 1.448 40.542 39.000 0.156 0.000 1.130 135 F HN 0.245 nan 8.300 nan 0.000 0.454 136 L N 4.279 125.662 121.223 0.266 0.000 2.313 136 L HA 0.370 4.710 4.340 0.000 0.000 0.273 136 L C -0.434 176.662 176.870 0.378 0.000 1.028 136 L CA -0.292 54.655 54.840 0.179 0.000 0.871 136 L CB 0.527 42.567 42.059 -0.031 0.000 1.242 136 L HN 0.520 nan 8.230 nan 0.000 0.434 137 N N 2.367 121.256 118.700 0.315 0.000 2.405 137 N HA 0.374 5.114 4.740 0.000 0.000 0.299 137 N C -0.550 175.105 175.510 0.242 0.000 1.075 137 N CA -0.903 52.300 53.050 0.256 0.000 0.884 137 N CB 0.838 39.396 38.487 0.120 0.000 1.194 137 N HN 0.470 nan 8.380 nan 0.000 0.491 138 N N 0.709 119.468 118.700 0.098 0.000 2.671 138 N HA -0.198 4.542 4.740 0.000 0.000 0.261 138 N C -1.529 174.041 175.510 0.101 0.000 1.053 138 N CA 0.754 53.816 53.050 0.021 0.000 0.732 138 N CB -1.314 37.192 38.487 0.033 0.000 0.887 138 N HN 0.396 nan 8.380 nan 0.000 0.546 139 F N -2.000 118.027 119.950 0.128 0.000 2.594 139 F HA 0.859 5.386 4.527 0.000 0.000 0.335 139 F C -0.298 175.709 175.800 0.346 0.000 1.058 139 F CA -1.493 56.557 58.000 0.084 0.000 0.981 139 F CB 1.301 40.201 39.000 -0.167 0.000 1.289 139 F HN 0.021 nan 8.300 nan 0.000 0.490 140 Y N 0.899 121.461 120.300 0.436 0.000 2.436 140 Y HA 0.527 5.077 4.550 0.000 0.000 0.327 140 Y C -3.065 173.177 175.900 0.571 0.000 1.138 140 Y CA -2.308 56.080 58.100 0.480 0.000 1.042 140 Y CB 2.453 41.084 38.460 0.286 0.000 1.302 140 Y HN 0.406 nan 8.280 nan 0.000 0.439 141 P HA 0.167 nan 4.420 nan 0.000 0.275 141 P C 0.180 177.444 177.300 -0.061 0.000 1.266 141 P CA -0.299 62.458 63.100 -0.571 0.000 0.793 141 P CB 0.860 32.289 31.700 -0.453 0.000 1.074 142 K N -0.086 119.997 120.400 -0.528 0.000 2.211 142 K HA -0.148 4.172 4.320 0.000 0.000 0.204 142 K C 0.098 176.723 176.600 0.042 0.000 1.047 142 K CA 1.282 57.193 56.287 -0.627 0.000 0.935 142 K CB -0.110 31.533 32.500 -1.427 0.000 0.728 142 K HN 0.341 nan 8.250 nan 0.000 0.452 143 E N 1.257 121.421 120.200 -0.060 0.000 2.265 143 E HA 0.171 4.521 4.350 0.000 0.000 0.272 143 E C -0.775 175.843 176.600 0.030 0.000 1.067 143 E CA 0.194 56.577 56.400 -0.029 0.000 0.900 143 E CB 0.493 30.121 29.700 -0.120 0.000 1.017 143 E HN 0.300 nan 8.360 nan 0.000 0.431 144 I N 2.820 123.464 120.570 0.124 0.000 2.841 144 I HA 0.315 4.485 4.170 0.000 0.000 0.298 144 I C -1.253 174.914 176.117 0.084 0.000 1.304 144 I CA -0.674 60.654 61.300 0.046 0.000 1.019 144 I CB 1.880 39.771 38.000 -0.182 0.000 1.282 144 I HN 0.368 nan 8.210 nan 0.000 0.432 145 N N 5.159 123.867 118.700 0.014 0.000 2.362 145 N HA 0.617 5.357 4.740 0.000 0.000 0.298 145 N C -2.005 173.490 175.510 -0.026 0.000 1.048 145 N CA -0.491 52.575 53.050 0.028 0.000 0.858 145 N CB 2.466 40.959 38.487 0.009 0.000 1.218 145 N HN 0.365 nan 8.380 nan 0.000 0.488 146 V N 3.059 122.965 119.914 -0.012 0.000 2.588 146 V HA 0.505 4.625 4.120 0.000 0.000 0.304 146 V C -1.172 174.881 176.094 -0.068 0.000 1.042 146 V CA -0.550 61.692 62.300 -0.096 0.000 0.877 146 V CB 1.617 33.365 31.823 -0.126 0.000 0.996 146 V HN 0.748 nan 8.190 nan 0.000 0.425 147 K N 5.586 125.897 120.400 -0.149 0.000 2.443 147 K HA 0.518 4.838 4.320 0.000 0.000 0.252 147 K C -1.816 174.691 176.600 -0.155 0.000 0.933 147 K CA -0.612 55.635 56.287 -0.066 0.000 0.792 147 K CB 1.571 34.051 32.500 -0.032 0.000 1.185 147 K HN 0.662 nan 8.250 nan 0.000 0.425 148 W N 2.864 124.156 121.300 -0.013 0.000 2.512 148 W HA 0.468 5.128 4.660 0.000 0.000 0.335 148 W C -0.320 176.168 176.519 -0.051 0.000 1.088 148 W CA -0.421 56.913 57.345 -0.018 0.000 1.236 148 W CB 1.531 30.992 29.460 0.001 0.000 1.307 148 W HN 0.288 nan 8.180 nan 0.000 0.567 149 K N 3.142 123.652 120.400 0.184 0.000 2.482 149 K HA 0.560 4.880 4.320 0.000 0.000 0.251 149 K C -1.249 175.296 176.600 -0.092 0.000 0.936 149 K CA -0.774 55.524 56.287 0.018 0.000 0.791 149 K CB 2.228 34.708 32.500 -0.033 0.000 1.213 149 K HN 0.336 nan 8.250 nan 0.000 0.428 150 I N 2.322 122.757 120.570 -0.225 0.000 2.465 150 I HA 0.125 4.295 4.170 0.000 0.000 0.291 150 I C -0.355 175.547 176.117 -0.359 0.000 1.014 150 I CA -0.551 60.452 61.300 -0.495 0.000 1.093 150 I CB 1.821 39.425 38.000 -0.661 0.000 1.267 150 I HN 0.685 nan 8.210 nan 0.000 0.431 151 D N 5.404 125.608 120.400 -0.327 0.000 2.713 151 D HA -0.226 4.414 4.640 0.000 0.000 0.231 151 D C 1.163 177.394 176.300 -0.115 0.000 1.173 151 D CA 1.638 55.542 54.000 -0.159 0.000 0.628 151 D CB -0.759 40.007 40.800 -0.057 0.000 1.033 151 D HN 1.155 nan 8.370 nan 0.000 0.419 152 G N -1.189 107.539 108.800 -0.120 0.000 2.253 152 G HA2 -0.302 3.658 3.960 0.000 0.000 0.251 152 G HA3 -0.302 3.658 3.960 0.000 0.000 0.251 152 G C 0.325 175.182 174.900 -0.071 0.000 0.998 152 G CA 0.683 45.735 45.100 -0.080 0.000 0.621 152 G HN 1.166 nan 8.290 nan 0.000 0.524 153 S N 0.025 115.671 115.700 -0.090 0.000 2.475 153 S HA 0.653 5.123 4.470 0.000 0.000 0.298 153 S C -0.127 174.434 174.600 -0.064 0.000 1.119 153 S CA 0.075 58.234 58.200 -0.069 0.000 1.085 153 S CB 2.539 65.700 63.200 -0.066 0.000 1.028 153 S HN 0.661 nan 8.310 nan 0.000 0.489 154 E N 1.043 121.225 120.200 -0.030 0.000 2.502 154 E HA 0.011 4.361 4.350 0.000 0.000 0.261 154 E C -0.249 176.352 176.600 0.002 0.000 0.974 154 E CA -0.125 56.276 56.400 0.002 0.000 0.936 154 E CB 0.447 30.155 29.700 0.012 0.000 0.926 154 E HN 0.556 nan 8.360 nan 0.000 0.459 155 R N 3.317 123.844 120.500 0.044 0.000 2.310 155 R HA 0.129 4.469 4.340 0.000 0.000 0.324 155 R C 0.102 176.438 176.300 0.060 0.000 0.955 155 R CA -0.181 55.934 56.100 0.024 0.000 0.830 155 R CB 1.142 31.445 30.300 0.006 0.000 1.154 155 R HN 0.641 nan 8.270 nan 0.000 0.458 156 Q N 1.958 121.777 119.800 0.032 0.000 2.107 156 Q HA 0.219 4.559 4.340 0.000 0.000 0.195 156 Q C 0.003 176.021 176.000 0.030 0.000 0.964 156 Q CA 1.064 56.893 55.803 0.043 0.000 0.833 156 Q CB 0.198 28.955 28.738 0.032 0.000 0.910 156 Q HN 0.669 nan 8.270 nan 0.000 0.465 157 N N -1.908 116.795 118.700 0.005 0.000 2.476 157 N HA 0.335 5.075 4.740 0.000 0.000 0.276 157 N C -0.103 175.382 175.510 -0.042 0.000 1.204 157 N CA 0.479 53.526 53.050 -0.006 0.000 0.974 157 N CB 1.088 39.574 38.487 -0.001 0.000 1.204 157 N HN 0.336 nan 8.380 nan 0.000 0.543 158 G N -0.328 108.443 108.800 -0.048 0.000 2.194 158 G HA2 -0.225 3.735 3.960 0.000 0.000 0.236 158 G HA3 -0.225 3.735 3.960 0.000 0.000 0.236 158 G C -0.281 174.540 174.900 -0.132 0.000 0.987 158 G CA -0.023 45.025 45.100 -0.087 0.000 0.635 158 G HN 0.459 nan 8.290 nan 0.000 0.520 159 V N 1.243 121.102 119.914 -0.093 0.000 2.439 159 V HA 0.780 4.900 4.120 0.000 0.000 0.282 159 V C -0.025 176.074 176.094 0.009 0.000 1.039 159 V CA -0.583 61.675 62.300 -0.071 0.000 0.913 159 V CB 1.643 33.485 31.823 0.033 0.000 0.983 159 V HN 0.269 nan 8.190 nan 0.000 0.460 160 L N 4.642 125.878 121.223 0.020 0.000 2.482 160 L HA 0.582 4.922 4.340 0.000 0.000 0.269 160 L C -0.662 176.246 176.870 0.063 0.000 0.967 160 L CA -0.142 54.728 54.840 0.051 0.000 0.851 160 L CB 1.960 44.034 42.059 0.025 0.000 1.242 160 L HN 0.619 nan 8.230 nan 0.000 0.404 161 D N 1.461 121.918 120.400 0.094 0.000 2.228 161 D HA 0.605 5.245 4.640 0.000 0.000 0.247 161 D C -0.736 175.601 176.300 0.063 0.000 0.995 161 D CA -0.190 53.813 54.000 0.004 0.000 0.903 161 D CB 2.436 43.188 40.800 -0.080 0.000 1.205 161 D HN 0.294 nan 8.370 nan 0.000 0.459 162 S N 0.658 116.309 115.700 -0.081 0.000 2.572 162 S HA 0.420 4.890 4.470 0.000 0.000 0.274 162 S C -1.562 173.048 174.600 0.017 0.000 1.150 162 S CA -0.796 57.469 58.200 0.108 0.000 0.944 162 S CB 0.868 64.129 63.200 0.102 0.000 1.071 162 S HN 0.346 nan 8.310 nan 0.000 0.479 163 W N 2.865 124.250 121.300 0.141 0.000 2.578 163 W HA 0.429 5.089 4.660 0.000 0.000 0.346 163 W C 0.524 177.129 176.519 0.143 0.000 1.075 163 W CA -0.672 56.771 57.345 0.165 0.000 1.233 163 W CB 1.948 31.500 29.460 0.154 0.000 1.358 163 W HN 0.756 nan 8.180 nan 0.000 0.574 164 T N -1.114 113.657 114.554 0.362 0.000 2.936 164 T HA 0.445 4.795 4.350 0.000 0.000 0.282 164 T C -0.279 174.595 174.700 0.291 0.000 1.003 164 T CA -0.714 61.529 62.100 0.238 0.000 1.005 164 T CB 2.091 71.041 68.868 0.136 0.000 1.097 164 T HN 0.288 nan 8.240 nan 0.000 0.532 165 E N 0.169 120.481 120.200 0.187 0.000 2.280 165 E HA 0.271 4.621 4.350 0.000 0.000 0.264 165 E C -0.085 176.537 176.600 0.036 0.000 1.064 165 E CA -0.768 55.740 56.400 0.181 0.000 0.900 165 E CB 0.676 30.442 29.700 0.112 0.000 1.123 165 E HN 0.674 nan 8.360 nan 0.000 0.418 166 Q N 1.263 120.982 119.800 -0.135 0.000 2.304 166 Q HA -0.121 4.219 4.340 0.000 0.000 0.301 166 Q C -0.784 175.082 176.000 -0.223 0.000 1.063 166 Q CA 0.310 55.783 55.803 -0.551 0.000 0.947 166 Q CB 0.434 28.860 28.738 -0.520 0.000 1.201 166 Q HN 0.413 nan 8.270 nan 0.000 0.389 167 D N 0.918 121.182 120.400 -0.227 0.000 2.390 167 D HA -0.002 4.638 4.640 0.000 0.000 0.249 167 D C 0.837 177.114 176.300 -0.037 0.000 1.144 167 D CA 0.478 54.418 54.000 -0.099 0.000 0.880 167 D CB 0.894 41.632 40.800 -0.103 0.000 1.182 167 D HN 0.594 nan 8.370 nan 0.000 0.451 168 S N 3.113 118.826 115.700 0.021 0.000 2.423 168 S HA -0.157 4.313 4.470 0.000 0.000 0.231 168 S C 1.381 175.963 174.600 -0.030 0.000 1.014 168 S CA 0.740 58.984 58.200 0.075 0.000 0.965 168 S CB -0.041 63.200 63.200 0.069 0.000 0.785 168 S HN 0.490 nan 8.310 nan 0.000 0.495 169 K N 1.309 121.679 120.400 -0.050 0.000 2.121 169 K HA 0.042 4.362 4.320 0.000 0.000 0.203 169 K C 1.424 177.988 176.600 -0.059 0.000 1.041 169 K CA 1.275 57.522 56.287 -0.066 0.000 0.969 169 K CB -0.128 32.336 32.500 -0.060 0.000 0.799 169 K HN 0.576 nan 8.250 nan 0.000 0.456 170 D N -1.204 119.160 120.400 -0.060 0.000 2.407 170 D HA 0.073 4.713 4.640 0.000 0.000 0.208 170 D C -0.033 176.215 176.300 -0.087 0.000 1.083 170 D CA -0.031 53.931 54.000 -0.064 0.000 0.844 170 D CB 0.646 41.415 40.800 -0.051 0.000 0.967 170 D HN -0.095 nan 8.370 nan 0.000 0.506 171 S N -1.120 114.522 115.700 -0.097 0.000 3.382 171 S HA -0.192 4.278 4.470 0.000 0.000 0.293 171 S C 0.642 175.162 174.600 -0.133 0.000 1.262 171 S CA 1.055 59.176 58.200 -0.131 0.000 0.969 171 S CB -2.619 60.486 63.200 -0.158 0.000 1.136 171 S HN 0.839 nan 8.310 nan 0.000 0.635 172 T N -1.301 113.173 114.554 -0.134 0.000 2.880 172 T HA 0.769 5.119 4.350 0.000 0.000 0.279 172 T C -0.225 174.260 174.700 -0.359 0.000 0.990 172 T CA -0.514 61.539 62.100 -0.079 0.000 0.938 172 T CB 0.901 69.740 68.868 -0.049 0.000 1.206 172 T HN 0.194 nan 8.240 nan 0.000 0.573 173 Y N -1.312 118.764 120.300 -0.374 0.000 2.634 173 Y HA 0.691 5.241 4.550 0.000 0.000 0.340 173 Y C 0.164 175.611 175.900 -0.754 0.000 1.058 173 Y CA -0.985 56.843 58.100 -0.453 0.000 1.081 173 Y CB 2.574 40.799 38.460 -0.392 0.000 1.295 173 Y HN 0.816 nan 8.280 nan 0.000 0.487 174 S N 1.516 117.150 115.700 -0.110 0.000 2.556 174 S HA 0.800 5.270 4.470 0.000 0.000 0.271 174 S C -1.342 173.372 174.600 0.189 0.000 1.135 174 S CA -0.942 57.305 58.200 0.079 0.000 0.858 174 S CB 1.959 65.191 63.200 0.054 0.000 1.114 174 S HN 0.609 nan 8.310 nan 0.000 0.468 175 M N 0.140 119.854 119.600 0.189 0.000 2.421 175 M HA 0.770 5.250 4.480 0.000 0.000 0.287 175 M C -1.057 175.234 176.300 -0.014 0.000 1.183 175 M CA -0.440 54.760 55.300 -0.166 0.000 0.916 175 M CB 2.153 34.255 32.600 -0.830 0.000 1.701 175 M HN 0.398 nan 8.290 nan 0.000 0.470 176 S N 1.393 117.079 115.700 -0.024 0.000 2.451 176 S HA 0.733 5.203 4.470 0.000 0.000 0.301 176 S C -1.136 173.445 174.600 -0.033 0.000 1.116 176 S CA -0.473 57.785 58.200 0.098 0.000 1.093 176 S CB 1.346 64.681 63.200 0.225 0.000 1.017 176 S HN 0.804 nan 8.310 nan 0.000 0.482 177 S N 3.324 119.027 115.700 0.005 0.000 2.498 177 S HA 0.638 5.108 4.470 0.000 0.000 0.317 177 S C -0.942 173.784 174.600 0.210 0.000 1.090 177 S CA -0.437 57.847 58.200 0.141 0.000 1.089 177 S CB 0.898 64.255 63.200 0.262 0.000 0.997 177 S HN 0.751 nan 8.310 nan 0.000 0.470 178 T N 5.310 119.911 114.554 0.078 0.000 2.786 178 T HA 0.433 4.783 4.350 0.000 0.000 0.283 178 T C -0.938 173.609 174.700 -0.254 0.000 0.992 178 T CA -0.432 61.624 62.100 -0.073 0.000 0.954 178 T CB 1.028 69.847 68.868 -0.083 0.000 0.934 178 T HN 0.530 nan 8.240 nan 0.000 0.440 179 L N 4.110 124.994 121.223 -0.566 0.000 2.276 179 L HA 0.591 4.931 4.340 0.000 0.000 0.286 179 L C -0.225 176.403 176.870 -0.402 0.000 1.024 179 L CA 0.143 54.562 54.840 -0.701 0.000 0.826 179 L CB 0.719 41.956 42.059 -1.370 0.000 1.211 179 L HN 0.517 nan 8.230 nan 0.000 0.422 180 T N 6.385 120.789 114.554 -0.251 0.000 2.867 180 T HA 0.768 5.118 4.350 0.000 0.000 0.282 180 T C -0.255 174.376 174.700 -0.115 0.000 1.000 180 T CA -0.289 61.710 62.100 -0.168 0.000 1.042 180 T CB 1.010 69.809 68.868 -0.115 0.000 0.973 180 T HN 0.553 nan 8.240 nan 0.000 0.465 181 L N 1.096 122.268 121.223 -0.085 0.000 2.502 181 L HA 0.596 4.936 4.340 0.000 0.000 0.253 181 L C 0.360 177.230 176.870 0.000 0.000 1.070 181 L CA -1.450 53.382 54.840 -0.013 0.000 0.871 181 L CB 2.017 44.112 42.059 0.059 0.000 1.487 181 L HN 0.633 nan 8.230 nan 0.000 0.408 182 T N -3.337 111.242 114.554 0.042 0.000 2.874 182 T HA 0.216 4.566 4.350 0.000 0.000 0.281 182 T C 0.686 175.436 174.700 0.085 0.000 0.994 182 T CA -0.615 61.511 62.100 0.043 0.000 1.015 182 T CB 1.914 70.810 68.868 0.046 0.000 1.028 182 T HN 0.720 nan 8.240 nan 0.000 0.523 183 K N 0.308 120.753 120.400 0.075 0.000 2.057 183 K HA -0.171 4.149 4.320 0.000 0.000 0.207 183 K C 1.468 178.155 176.600 0.144 0.000 1.049 183 K CA 1.762 58.123 56.287 0.124 0.000 0.931 183 K CB -0.287 32.262 32.500 0.083 0.000 0.714 183 K HN 0.611 nan 8.250 nan 0.000 0.440 184 D N 0.490 120.944 120.400 0.090 0.000 2.123 184 D HA -0.209 4.431 4.640 0.000 0.000 0.196 184 D C 1.768 178.117 176.300 0.082 0.000 0.992 184 D CA 1.284 55.324 54.000 0.067 0.000 0.833 184 D CB -0.070 40.755 40.800 0.042 0.000 0.954 184 D HN 0.495 nan 8.370 nan 0.000 0.455 185 E N -0.635 119.641 120.200 0.128 0.000 2.107 185 E HA -0.193 4.157 4.350 0.000 0.000 0.191 185 E C 2.047 178.832 176.600 0.309 0.000 0.982 185 E CA 0.340 56.849 56.400 0.182 0.000 0.809 185 E CB -0.130 29.682 29.700 0.187 0.000 0.756 185 E HN 0.245 nan 8.360 nan 0.000 0.459 186 Y N 1.816 122.219 120.300 0.172 0.000 2.242 186 Y HA -0.081 4.469 4.550 0.000 0.000 0.291 186 Y C 1.218 177.239 175.900 0.201 0.000 1.137 186 Y CA 1.735 59.967 58.100 0.220 0.000 1.181 186 Y CB 0.092 38.585 38.460 0.055 0.000 0.989 186 Y HN 0.050 nan 8.280 nan 0.000 0.527 187 E N 0.002 120.183 120.200 -0.031 0.000 2.463 187 E HA 0.007 4.357 4.350 0.000 0.000 0.191 187 E C 1.175 177.693 176.600 -0.138 0.000 1.083 187 E CA 0.042 56.352 56.400 -0.150 0.000 0.872 187 E CB 0.030 29.703 29.700 -0.044 0.000 0.966 187 E HN 0.510 nan 8.360 nan 0.000 0.491 188 R N 0.159 120.554 120.500 -0.174 0.000 2.472 188 R HA 0.170 4.510 4.340 0.000 0.000 0.279 188 R C 0.106 176.026 176.300 -0.633 0.000 0.953 188 R CA 0.067 55.953 56.100 -0.358 0.000 1.088 188 R CB 0.567 30.623 30.300 -0.407 0.000 1.197 188 R HN 0.110 nan 8.270 nan 0.000 0.536 189 H N -1.415 117.638 119.070 -0.029 0.000 2.928 189 H HA 0.194 4.750 4.556 0.000 0.000 0.371 189 H C -0.173 175.144 175.328 -0.018 0.000 1.186 189 H CA -0.741 55.274 56.048 -0.055 0.000 1.134 189 H CB 2.223 31.913 29.762 -0.121 0.000 1.824 189 H HN -0.150 nan 8.280 nan 0.000 0.554 190 N N 0.297 119.035 118.700 0.063 0.000 2.607 190 N HA -0.072 4.668 4.740 0.000 0.000 0.207 190 N C -0.123 175.428 175.510 0.069 0.000 1.040 190 N CA 0.483 53.568 53.050 0.058 0.000 0.947 190 N CB 0.481 38.975 38.487 0.012 0.000 1.293 190 N HN 0.489 nan 8.380 nan 0.000 0.446 191 S N -0.330 115.325 115.700 -0.075 0.000 2.499 191 S HA 0.395 4.865 4.470 0.000 0.000 0.279 191 S C -1.254 173.154 174.600 -0.320 0.000 1.219 191 S CA -0.586 57.532 58.200 -0.137 0.000 1.062 191 S CB 0.514 63.649 63.200 -0.107 0.000 0.978 191 S HN 0.201 nan 8.310 nan 0.000 0.489 192 Y N 1.382 121.412 120.300 -0.449 0.000 2.326 192 Y HA 0.458 5.008 4.550 0.000 0.000 0.331 192 Y C 0.515 176.305 175.900 -0.184 0.000 0.962 192 Y CA -0.615 57.304 58.100 -0.301 0.000 1.167 192 Y CB 1.991 40.199 38.460 -0.420 0.000 1.148 192 Y HN 0.700 nan 8.280 nan 0.000 0.463 193 T N 2.392 116.978 114.554 0.052 0.000 2.888 193 T HA 0.409 4.759 4.350 0.000 0.000 0.284 193 T C -1.039 173.587 174.700 -0.123 0.000 1.017 193 T CA -0.568 61.524 62.100 -0.013 0.000 1.022 193 T CB 1.372 70.204 68.868 -0.060 0.000 1.013 193 T HN 0.709 nan 8.240 nan 0.000 0.465 194 c N 3.183 121.602 118.600 -0.303 0.000 2.340 194 c HA 0.584 5.154 4.570 0.000 0.000 0.323 194 c C -0.541 173.317 174.090 -0.388 0.000 1.260 194 c CA -0.456 55.471 56.329 -0.671 0.000 1.464 194 c CB -0.423 41.665 42.510 -0.704 0.000 2.156 194 c HN 0.940 nan 8.230 nan 0.000 0.476 195 E N 3.759 123.733 120.200 -0.378 0.000 2.185 195 E HA 0.585 4.935 4.350 0.000 0.000 0.261 195 E C -0.753 175.725 176.600 -0.203 0.000 0.879 195 E CA -0.229 56.038 56.400 -0.222 0.000 0.756 195 E CB 1.884 31.493 29.700 -0.152 0.000 1.152 195 E HN 0.826 nan 8.360 nan 0.000 0.416 196 A N 2.967 125.691 122.820 -0.161 0.000 2.273 196 A HA 0.491 4.811 4.320 0.000 0.000 0.315 196 A C -0.281 177.252 177.584 -0.085 0.000 1.256 196 A CA -0.508 51.443 52.037 -0.142 0.000 0.851 196 A CB 0.985 19.885 19.000 -0.167 0.000 1.172 196 A HN 0.456 nan 8.150 nan 0.000 0.508 197 T N 3.391 117.908 114.554 -0.060 0.000 2.771 197 T HA 0.541 4.891 4.350 0.000 0.000 0.281 197 T C -0.591 174.122 174.700 0.022 0.000 0.982 197 T CA -0.053 62.035 62.100 -0.019 0.000 0.978 197 T CB 0.356 69.209 68.868 -0.025 0.000 0.930 197 T HN 0.722 nan 8.240 nan 0.000 0.447 198 H N 1.849 120.874 119.070 -0.075 0.000 3.012 198 H HA 0.312 4.868 4.556 0.000 0.000 0.367 198 H C 0.797 176.114 175.328 -0.019 0.000 1.211 198 H CA -0.688 55.321 56.048 -0.066 0.000 1.139 198 H CB 1.932 31.631 29.762 -0.105 0.000 1.838 198 H HN 0.602 nan 8.280 nan 0.000 0.550 199 K N 1.036 121.191 120.400 -0.409 0.000 2.077 199 K HA -0.183 4.137 4.320 0.000 0.000 0.213 199 K C 1.225 177.865 176.600 0.066 0.000 1.051 199 K CA 2.572 58.759 56.287 -0.168 0.000 0.929 199 K CB -0.358 31.996 32.500 -0.244 0.000 0.715 199 K HN 0.700 nan 8.250 nan 0.000 0.451 200 T N -1.539 113.206 114.554 0.318 0.000 3.093 200 T HA -0.068 4.282 4.350 0.000 0.000 0.270 200 T C 0.728 175.512 174.700 0.139 0.000 1.170 200 T CA 0.768 63.020 62.100 0.253 0.000 1.072 200 T CB -0.246 68.796 68.868 0.291 0.000 0.863 200 T HN 0.205 nan 8.240 nan 0.000 0.562 201 S N -0.991 114.773 115.700 0.106 0.000 2.586 201 S HA 0.431 4.901 4.470 0.000 0.000 0.277 201 S C 0.859 175.479 174.600 0.033 0.000 1.131 201 S CA -0.062 58.173 58.200 0.058 0.000 0.848 201 S CB 1.055 64.286 63.200 0.051 0.000 1.091 201 S HN 0.369 nan 8.310 nan 0.000 0.453 202 T N 0.706 115.271 114.554 0.019 0.000 2.755 202 T HA 0.164 4.514 4.350 0.000 0.000 0.251 202 T C 1.173 175.874 174.700 0.002 0.000 1.044 202 T CA 1.101 63.205 62.100 0.007 0.000 1.154 202 T CB -1.123 67.747 68.868 0.004 0.000 0.866 202 T HN 1.221 nan 8.240 nan 0.000 0.416 203 S N 3.376 119.077 115.700 0.002 0.000 2.549 203 S HA 0.430 4.900 4.470 0.000 0.000 0.283 203 S C -2.692 171.904 174.600 -0.007 0.000 1.320 203 S CA -1.281 56.916 58.200 -0.005 0.000 1.058 203 S CB 0.249 63.446 63.200 -0.005 0.000 0.882 203 S HN 0.244 nan 8.310 nan 0.000 0.498 204 P HA 0.364 nan 4.420 nan 0.000 0.274 204 P C -0.628 176.651 177.300 -0.034 0.000 1.246 204 P CA -0.648 62.435 63.100 -0.029 0.000 0.795 204 P CB 0.376 32.049 31.700 -0.045 0.000 1.006 205 I N 1.067 121.610 120.570 -0.045 0.000 2.352 205 I HA 0.161 4.331 4.170 0.000 0.000 0.290 205 I C -0.226 175.850 176.117 -0.067 0.000 1.036 205 I CA -0.500 60.772 61.300 -0.047 0.000 1.336 205 I CB 0.737 38.708 38.000 -0.048 0.000 1.407 205 I HN -0.056 nan 8.210 nan 0.000 0.497 206 V N 6.822 126.703 119.914 -0.056 0.000 2.483 206 V HA 0.426 4.546 4.120 0.000 0.000 0.295 206 V C -0.117 175.943 176.094 -0.056 0.000 1.035 206 V CA -0.608 61.652 62.300 -0.067 0.000 0.896 206 V CB 1.801 33.593 31.823 -0.053 0.000 0.986 206 V HN 0.577 nan 8.190 nan 0.000 0.447 207 K N 2.726 123.083 120.400 -0.071 0.000 2.482 207 K HA 0.777 5.097 4.320 0.000 0.000 0.251 207 K C -0.782 175.815 176.600 -0.005 0.000 0.936 207 K CA -0.159 56.106 56.287 -0.037 0.000 0.791 207 K CB 2.111 34.580 32.500 -0.052 0.000 1.213 207 K HN 0.990 nan 8.250 nan 0.000 0.428 208 S N 1.613 117.347 115.700 0.057 0.000 2.611 208 S HA 0.804 5.274 4.470 0.000 0.000 0.268 208 S C -1.269 173.458 174.600 0.212 0.000 1.156 208 S CA -1.012 57.248 58.200 0.100 0.000 0.817 208 S CB 0.767 63.964 63.200 -0.004 0.000 1.122 208 S HN 0.530 nan 8.310 nan 0.000 0.466 209 F N -0.910 119.104 119.950 0.106 0.000 2.754 209 F HA 0.823 5.350 4.527 0.000 0.000 0.320 209 F C -1.428 174.461 175.800 0.148 0.000 1.156 209 F CA -1.014 57.044 58.000 0.096 0.000 0.950 209 F CB 0.854 39.901 39.000 0.079 0.000 1.388 209 F HN 0.568 nan 8.300 nan 0.000 0.485 210 N N 0.752 119.636 118.700 0.308 0.000 2.238 210 N HA 0.395 5.135 4.740 0.000 0.000 0.302 210 N C 0.206 175.917 175.510 0.334 0.000 1.072 210 N CA -0.746 52.413 53.050 0.181 0.000 0.792 210 N CB 2.733 41.288 38.487 0.112 0.000 1.425 210 N HN 0.701 nan 8.380 nan 0.000 0.478 211 R N 0.918 121.560 120.500 0.237 0.000 2.081 211 R HA -0.101 4.239 4.340 0.000 0.000 0.235 211 R C 1.612 177.986 176.300 0.123 0.000 1.131 211 R CA 1.285 57.502 56.100 0.194 0.000 0.960 211 R CB 0.001 30.290 30.300 -0.019 0.000 0.856 211 R HN 0.618 nan 8.270 nan 0.000 0.436 212 N N 0.774 119.524 118.700 0.082 0.000 2.381 212 N HA -0.190 4.550 4.740 0.000 0.000 0.182 212 N C 0.887 176.437 175.510 0.066 0.000 1.025 212 N CA 1.286 54.369 53.050 0.055 0.000 0.888 212 N CB -0.095 38.413 38.487 0.034 0.000 0.965 212 N HN 0.378 nan 8.380 nan 0.000 0.438 213 E N -0.171 120.087 120.200 0.096 0.000 2.230 213 E HA 0.039 4.389 4.350 0.000 0.000 0.192 213 E C 0.783 177.431 176.600 0.080 0.000 0.987 213 E CA 0.824 57.275 56.400 0.085 0.000 0.841 213 E CB 0.138 29.899 29.700 0.102 0.000 0.783 213 E HN 0.659 nan 8.360 nan 0.000 0.481 214 C N 0.000 119.363 119.300 0.105 0.000 2.653 214 C HA 0.000 4.460 4.460 0.000 0.000 0.325 214 C CA 0.000 59.064 59.018 0.077 0.000 1.963 214 C CB 0.000 27.765 27.740 0.041 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568