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 3l2y_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.992 176.000 -0.014 0.000 1.003 1 Q CA 0.000 55.798 55.803 -0.009 0.000 1.022 1 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 2 T N 0.630 115.187 114.554 0.006 0.000 2.867 2 T HA 0.398 4.748 4.350 0.000 0.000 0.282 2 T C -0.590 174.074 174.700 -0.061 0.000 1.000 2 T CA -0.655 61.445 62.100 0.000 0.000 1.042 2 T CB 1.090 70.016 68.868 0.096 0.000 0.973 2 T HN 0.336 nan 8.240 nan 0.000 0.465 3 D N 2.933 123.286 120.400 -0.077 0.000 2.393 3 D HA 0.134 4.774 4.640 0.000 0.000 0.232 3 D C 0.619 176.802 176.300 -0.194 0.000 1.192 3 D CA -0.480 53.452 54.000 -0.114 0.000 0.882 3 D CB 0.583 41.345 40.800 -0.063 0.000 1.038 3 D HN 0.245 nan 8.370 nan 0.000 0.499 4 M N 1.472 120.827 119.600 -0.408 0.000 2.563 4 M HA 0.047 4.527 4.480 0.000 0.000 0.231 4 M C 0.564 176.726 176.300 -0.231 0.000 1.136 4 M CA -0.020 54.910 55.300 -0.617 0.000 1.026 4 M CB -0.957 30.651 32.600 -1.653 0.000 1.597 4 M HN 0.143 nan 8.290 nan 0.000 0.495 5 S N 1.744 117.420 115.700 -0.039 0.000 2.702 5 S HA -0.032 4.438 4.470 0.000 0.000 0.314 5 S C 1.248 175.926 174.600 0.129 0.000 1.244 5 S CA 0.537 58.825 58.200 0.148 0.000 1.058 5 S CB 0.105 63.348 63.200 0.071 0.000 0.783 5 S HN 0.523 nan 8.310 nan 0.000 0.503 6 R N 1.038 121.658 120.500 0.200 0.000 3.954 6 R HA -0.155 4.185 4.340 0.000 0.000 0.422 6 R C -0.954 175.366 176.300 0.033 0.000 1.091 6 R CA 1.691 57.842 56.100 0.084 0.000 1.168 6 R CB -2.035 28.281 30.300 0.026 0.000 1.752 6 R HN 0.702 nan 8.270 nan 0.000 0.547 7 K N -0.748 119.725 120.400 0.122 0.000 2.350 7 K HA 0.877 5.197 4.320 0.000 0.000 0.241 7 K C -0.849 175.838 176.600 0.144 0.000 0.994 7 K CA -0.504 55.800 56.287 0.029 0.000 0.839 7 K CB 2.097 34.554 32.500 -0.071 0.000 1.244 7 K HN 0.172 nan 8.250 nan 0.000 0.443 8 A N 0.936 123.752 122.820 -0.006 0.000 2.556 8 A HA 0.692 5.012 4.320 0.000 0.000 0.294 8 A C -1.629 175.942 177.584 -0.023 0.000 1.091 8 A CA -0.719 51.368 52.037 0.084 0.000 0.704 8 A CB 0.591 19.600 19.000 0.014 0.000 1.300 8 A HN 0.473 nan 8.150 nan 0.000 0.406 9 F N 0.595 120.708 119.950 0.271 0.000 2.396 9 F HA 0.518 5.045 4.527 0.000 0.000 0.343 9 F C 0.359 176.163 175.800 0.007 0.000 1.104 9 F CA -0.365 57.667 58.000 0.053 0.000 1.161 9 F CB 1.687 40.720 39.000 0.055 0.000 1.146 9 F HN 0.222 nan 8.300 nan 0.000 0.522 10 V N 4.332 124.262 119.914 0.027 0.000 2.448 10 V HA 0.359 4.479 4.120 0.000 0.000 0.295 10 V C -0.784 175.203 176.094 -0.178 0.000 1.025 10 V CA -0.899 61.434 62.300 0.055 0.000 0.859 10 V CB 1.381 33.286 31.823 0.138 0.000 0.988 10 V HN 0.475 nan 8.190 nan 0.000 0.431 11 F N 5.563 125.620 119.950 0.178 0.000 2.363 11 F HA 0.407 4.934 4.527 0.000 0.000 0.366 11 F C -1.699 174.165 175.800 0.107 0.000 1.083 11 F CA -2.031 56.041 58.000 0.121 0.000 1.176 11 F CB 1.325 40.367 39.000 0.070 0.000 1.432 11 F HN 0.373 nan 8.300 nan 0.000 0.482 12 P HA -0.118 nan 4.420 nan 0.000 0.218 12 P C -0.460 176.913 177.300 0.121 0.000 1.149 12 P CA 1.362 64.559 63.100 0.161 0.000 0.817 12 P CB 0.188 31.990 31.700 0.169 0.000 0.785 13 K N -1.272 119.212 120.400 0.139 0.000 2.482 13 K HA 0.406 4.726 4.320 0.000 0.000 0.257 13 K C -0.724 175.932 176.600 0.094 0.000 0.969 13 K CA -1.095 55.248 56.287 0.094 0.000 0.842 13 K CB 1.548 34.095 32.500 0.077 0.000 1.359 13 K HN -0.272 nan 8.250 nan 0.000 0.441 14 E N 1.418 121.656 120.200 0.064 0.000 2.465 14 E HA 0.039 4.389 4.350 0.000 0.000 0.260 14 E C -0.846 175.794 176.600 0.067 0.000 0.980 14 E CA 0.286 56.720 56.400 0.056 0.000 0.927 14 E CB 0.488 30.215 29.700 0.044 0.000 0.934 14 E HN 0.667 nan 8.360 nan 0.000 0.459 15 S N 2.675 118.416 115.700 0.067 0.000 2.643 15 S HA 0.240 4.710 4.470 0.000 0.000 0.270 15 S C -0.356 174.289 174.600 0.075 0.000 1.166 15 S CA -0.726 57.520 58.200 0.076 0.000 0.815 15 S CB 1.549 64.803 63.200 0.091 0.000 1.139 15 S HN 0.516 nan 8.310 nan 0.000 0.472 16 D N -0.903 119.557 120.400 0.099 0.000 2.474 16 D HA 0.320 4.960 4.640 0.000 0.000 0.213 16 D C 0.874 177.296 176.300 0.202 0.000 1.120 16 D CA 0.621 54.704 54.000 0.138 0.000 0.836 16 D CB 0.696 41.573 40.800 0.128 0.000 1.019 16 D HN 0.594 nan 8.370 nan 0.000 0.507 17 T N -1.653 113.001 114.554 0.166 0.000 2.986 17 T HA 0.215 4.565 4.350 0.000 0.000 0.264 17 T C 0.319 175.145 174.700 0.210 0.000 0.964 17 T CA -0.225 62.009 62.100 0.223 0.000 0.895 17 T CB 0.757 69.714 68.868 0.148 0.000 1.163 17 T HN -0.164 nan 8.240 nan 0.000 0.517 18 S N 2.648 118.434 115.700 0.143 0.000 2.457 18 S HA 0.705 5.175 4.470 0.000 0.000 0.289 18 S C -0.930 173.802 174.600 0.219 0.000 1.163 18 S CA -0.777 57.498 58.200 0.125 0.000 1.078 18 S CB 0.321 63.621 63.200 0.166 0.000 0.987 18 S HN 0.571 nan 8.310 nan 0.000 0.482 19 Y N -0.493 119.823 120.300 0.027 0.000 2.741 19 Y HA 0.735 5.285 4.550 0.000 0.000 0.339 19 Y C -1.840 174.050 175.900 -0.016 0.000 1.226 19 Y CA -1.412 56.689 58.100 0.001 0.000 1.072 19 Y CB 0.545 38.800 38.460 -0.342 0.000 1.331 19 Y HN 0.270 nan 8.280 nan 0.000 0.453 20 V N 1.590 121.566 119.914 0.103 0.000 2.656 20 V HA 0.616 4.736 4.120 0.000 0.000 0.307 20 V C -0.657 175.497 176.094 0.101 0.000 1.051 20 V CA -0.674 61.565 62.300 -0.102 0.000 0.893 20 V CB 1.719 33.274 31.823 -0.448 0.000 0.999 20 V HN 0.816 nan 8.190 nan 0.000 0.426 21 S N 4.411 120.172 115.700 0.102 0.000 2.433 21 S HA 0.684 5.154 4.470 0.000 0.000 0.310 21 S C -0.843 173.828 174.600 0.118 0.000 1.097 21 S CA -0.498 57.778 58.200 0.126 0.000 1.103 21 S CB 0.478 63.769 63.200 0.152 0.000 0.992 21 S HN 0.441 nan 8.310 nan 0.000 0.469 22 L N 5.577 126.861 121.223 0.103 0.000 2.292 22 L HA 0.540 4.880 4.340 0.000 0.000 0.284 22 L C 0.051 176.981 176.870 0.099 0.000 1.065 22 L CA -0.083 54.852 54.840 0.158 0.000 0.806 22 L CB 1.209 43.393 42.059 0.208 0.000 1.175 22 L HN 0.529 nan 8.230 nan 0.000 0.431 23 K N 3.352 123.821 120.400 0.114 0.000 2.240 23 K HA 0.710 5.030 4.320 0.000 0.000 0.271 23 K C -0.628 176.027 176.600 0.092 0.000 1.018 23 K CA -0.376 55.957 56.287 0.076 0.000 0.874 23 K CB 1.784 34.320 32.500 0.060 0.000 1.098 23 K HN 0.590 nan 8.250 nan 0.000 0.458 24 A N 4.112 126.982 122.820 0.083 0.000 2.288 24 A HA 0.508 4.828 4.320 0.000 0.000 0.320 24 A C -1.927 175.710 177.584 0.089 0.000 1.217 24 A CA -1.368 50.732 52.037 0.104 0.000 0.840 24 A CB 0.563 19.646 19.000 0.139 0.000 1.179 24 A HN 0.380 nan 8.150 nan 0.000 0.504 25 P HA 0.088 nan 4.420 nan 0.000 0.269 25 P C -0.135 177.216 177.300 0.085 0.000 1.461 25 P CA -0.201 62.944 63.100 0.075 0.000 0.809 25 P CB -0.268 31.472 31.700 0.067 0.000 1.503 26 L N 0.251 121.535 121.223 0.103 0.000 2.456 26 L HA 0.134 4.474 4.340 0.000 0.000 0.272 26 L C 1.489 178.422 176.870 0.105 0.000 1.189 26 L CA 1.034 55.946 54.840 0.121 0.000 0.846 26 L CB 0.294 42.447 42.059 0.157 0.000 1.111 26 L HN -0.049 nan 8.230 nan 0.000 0.475 27 T N 2.513 117.130 114.554 0.105 0.000 3.238 27 T HA 0.182 4.532 4.350 0.000 0.000 0.242 27 T C 0.515 175.272 174.700 0.095 0.000 0.980 27 T CA -0.120 62.033 62.100 0.088 0.000 1.235 27 T CB 0.164 69.076 68.868 0.073 0.000 1.069 27 T HN 0.387 nan 8.240 nan 0.000 0.407 28 K N 2.966 123.429 120.400 0.105 0.000 2.448 28 K HA 0.274 4.594 4.320 0.000 0.000 0.278 28 K C -2.490 174.189 176.600 0.132 0.000 1.009 28 K CA -1.528 54.825 56.287 0.109 0.000 0.995 28 K CB 0.626 33.194 32.500 0.114 0.000 0.917 28 K HN 0.344 nan 8.250 nan 0.000 0.481 29 P HA 0.017 nan 4.420 nan 0.000 0.268 29 P C -0.499 176.913 177.300 0.186 0.000 1.208 29 P CA -0.376 62.809 63.100 0.141 0.000 0.777 29 P CB 0.396 32.156 31.700 0.099 0.000 0.875 30 L N 3.184 124.553 121.223 0.243 0.000 2.276 30 L HA 0.228 4.568 4.340 0.000 0.000 0.286 30 L C 1.379 178.500 176.870 0.418 0.000 1.061 30 L CA 0.600 55.640 54.840 0.334 0.000 0.807 30 L CB 0.408 42.701 42.059 0.389 0.000 1.177 30 L HN 0.335 nan 8.230 nan 0.000 0.429 31 K N 2.333 122.934 120.400 0.336 0.000 2.358 31 K HA 0.592 4.912 4.320 0.000 0.000 0.200 31 K C -0.280 176.358 176.600 0.063 0.000 1.030 31 K CA 0.051 56.485 56.287 0.245 0.000 1.097 31 K CB 0.846 33.417 32.500 0.119 0.000 0.862 31 K HN 0.674 nan 8.250 nan 0.000 0.534 32 A N 1.145 124.126 122.820 0.268 0.000 2.590 32 A HA 0.607 4.927 4.320 0.000 0.000 0.294 32 A C -1.726 176.110 177.584 0.421 0.000 1.046 32 A CA -0.908 51.212 52.037 0.139 0.000 0.684 32 A CB 0.771 19.783 19.000 0.020 0.000 1.279 32 A HN 0.180 nan 8.150 nan 0.000 0.415 33 F N -1.513 118.614 119.950 0.295 0.000 2.719 33 F HA 0.861 5.388 4.527 0.000 0.000 0.309 33 F C -0.806 175.060 175.800 0.109 0.000 1.138 33 F CA -0.611 57.516 58.000 0.212 0.000 0.943 33 F CB 1.190 40.331 39.000 0.234 0.000 1.304 33 F HN 0.520 nan 8.300 nan 0.000 0.445 34 T N 2.002 116.751 114.554 0.325 0.000 2.886 34 T HA 0.695 5.045 4.350 0.000 0.000 0.292 34 T C -1.442 173.451 174.700 0.321 0.000 1.012 34 T CA -0.692 61.489 62.100 0.134 0.000 0.982 34 T CB 1.941 70.635 68.868 -0.289 0.000 1.018 34 T HN 0.641 nan 8.240 nan 0.000 0.451 35 V N 2.107 122.103 119.914 0.137 0.000 2.540 35 V HA 0.559 4.679 4.120 0.000 0.000 0.302 35 V C -0.440 175.549 176.094 -0.175 0.000 1.035 35 V CA -0.691 61.579 62.300 -0.049 0.000 0.873 35 V CB 1.642 33.245 31.823 -0.367 0.000 0.992 35 V HN 1.065 nan 8.190 nan 0.000 0.428 36 c N 6.038 124.579 118.600 -0.099 0.000 2.563 36 c HA 0.972 5.543 4.570 0.000 0.000 0.314 36 c C -0.507 173.427 174.090 -0.259 0.000 1.199 36 c CA -0.678 55.507 56.329 -0.240 0.000 1.564 36 c CB 0.978 43.438 42.510 -0.083 0.000 2.173 36 c HN 0.887 nan 8.230 nan 0.000 0.485 37 L N 0.488 121.445 121.223 -0.443 0.000 2.869 37 L HA 0.631 4.971 4.340 0.000 0.000 0.265 37 L C -1.156 175.459 176.870 -0.425 0.000 1.011 37 L CA -0.562 54.094 54.840 -0.307 0.000 0.913 37 L CB 0.923 42.903 42.059 -0.133 0.000 1.490 37 L HN 0.673 nan 8.230 nan 0.000 0.410 38 H N 0.266 119.138 119.070 -0.330 0.000 2.492 38 H HA 0.862 5.418 4.556 0.000 0.000 0.345 38 H C -1.234 173.871 175.328 -0.372 0.000 1.136 38 H CA 0.115 55.799 56.048 -0.607 0.000 1.202 38 H CB 1.754 30.645 29.762 -1.453 0.000 1.524 38 H HN 0.699 nan 8.280 nan 0.000 0.506 39 F N 1.128 120.911 119.950 -0.278 0.000 2.662 39 F HA 0.531 5.058 4.527 0.000 0.000 0.312 39 F C -2.329 173.577 175.800 0.176 0.000 1.113 39 F CA -1.185 56.822 58.000 0.011 0.000 0.951 39 F CB 1.411 40.483 39.000 0.119 0.000 1.344 39 F HN 0.413 nan 8.300 nan 0.000 0.462 40 Y N 1.374 121.782 120.300 0.180 0.000 2.323 40 Y HA 0.612 5.162 4.550 0.000 0.000 0.322 40 Y C -1.236 174.738 175.900 0.123 0.000 1.133 40 Y CA -1.034 57.111 58.100 0.073 0.000 1.093 40 Y CB 1.388 40.017 38.460 0.281 0.000 1.203 40 Y HN 1.095 nan 8.280 nan 0.000 0.427 41 T N 3.693 118.307 114.554 0.099 0.000 2.868 41 T HA 0.416 4.766 4.350 0.000 0.000 0.306 41 T C -0.277 174.309 174.700 -0.190 0.000 1.224 41 T CA -0.441 61.564 62.100 -0.158 0.000 1.012 41 T CB 1.561 70.260 68.868 -0.282 0.000 1.221 41 T HN 0.691 nan 8.240 nan 0.000 0.499 42 E N 1.788 121.859 120.200 -0.214 0.000 2.501 42 E HA 0.142 4.492 4.350 0.000 0.000 0.201 42 E C 1.037 177.565 176.600 -0.120 0.000 1.016 42 E CA -0.097 56.219 56.400 -0.139 0.000 0.920 42 E CB 0.293 29.924 29.700 -0.115 0.000 1.023 42 E HN 0.303 nan 8.360 nan 0.000 0.474 43 L N 0.578 121.684 121.223 -0.195 0.000 2.291 43 L HA -0.077 4.263 4.340 0.000 0.000 0.214 43 L C 2.047 178.940 176.870 0.038 0.000 1.120 43 L CA 1.343 56.117 54.840 -0.110 0.000 0.799 43 L CB -0.469 41.452 42.059 -0.231 0.000 0.925 43 L HN 0.018 nan 8.230 nan 0.000 0.446 44 S N -0.571 115.109 115.700 -0.034 0.000 2.402 44 S HA -0.221 4.249 4.470 0.000 0.000 0.233 44 S C 2.120 176.822 174.600 0.169 0.000 1.030 44 S CA 1.474 59.641 58.200 -0.056 0.000 1.003 44 S CB -0.462 62.449 63.200 -0.481 0.000 0.813 44 S HN 0.699 nan 8.310 nan 0.000 0.477 45 S N 1.346 117.100 115.700 0.090 0.000 2.428 45 S HA -0.082 4.388 4.470 0.000 0.000 0.230 45 S C 1.905 176.574 174.600 0.115 0.000 1.014 45 S CA 1.332 59.595 58.200 0.105 0.000 0.957 45 S CB -0.689 62.546 63.200 0.058 0.000 0.784 45 S HN 0.721 nan 8.310 nan 0.000 0.499 46 T N -0.511 114.111 114.554 0.112 0.000 3.018 46 T HA 0.375 4.725 4.350 0.000 0.000 0.246 46 T C 0.541 175.316 174.700 0.126 0.000 1.026 46 T CA -0.056 62.103 62.100 0.099 0.000 1.081 46 T CB -0.034 68.873 68.868 0.065 0.000 0.970 46 T HN 0.769 nan 8.240 nan 0.000 0.475 47 R N -0.798 119.809 120.500 0.178 0.000 2.835 47 R HA 0.656 4.996 4.340 0.000 0.000 0.271 47 R C -0.356 176.119 176.300 0.292 0.000 1.013 47 R CA -0.910 55.308 56.100 0.196 0.000 0.876 47 R CB 0.259 30.650 30.300 0.153 0.000 1.348 47 R HN 0.090 nan 8.270 nan 0.000 0.453 48 G N -0.476 108.463 108.800 0.231 0.000 2.502 48 G HA2 0.618 4.578 3.960 0.000 0.000 0.305 48 G HA3 0.618 4.578 3.960 0.000 0.000 0.305 48 G C -1.352 173.567 174.900 0.031 0.000 1.190 48 G CA -0.563 44.611 45.100 0.124 0.000 0.933 48 G HN 0.697 nan 8.290 nan 0.000 0.503 49 Y N -2.067 117.892 120.300 -0.567 0.000 2.604 49 Y HA 0.672 5.222 4.550 0.000 0.000 0.331 49 Y C -0.357 174.988 175.900 -0.925 0.000 1.158 49 Y CA -1.468 56.314 58.100 -0.529 0.000 1.056 49 Y CB 1.080 39.398 38.460 -0.237 0.000 1.330 49 Y HN 0.620 nan 8.280 nan 0.000 0.457 50 S N 1.784 117.373 115.700 -0.186 0.000 2.489 50 S HA 0.481 4.951 4.470 0.000 0.000 0.277 50 S C 0.245 174.867 174.600 0.036 0.000 1.230 50 S CA -0.516 57.703 58.200 0.031 0.000 1.053 50 S CB 0.165 63.496 63.200 0.218 0.000 0.955 50 S HN 0.736 nan 8.310 nan 0.000 0.488 51 I N 3.365 123.964 120.570 0.049 0.000 2.556 51 I HA 0.305 4.475 4.170 0.000 0.000 0.251 51 I C 0.023 176.242 176.117 0.171 0.000 1.105 51 I CA 0.382 61.685 61.300 0.005 0.000 1.436 51 I CB 0.199 38.118 38.000 -0.134 0.000 1.139 51 I HN 0.632 nan 8.210 nan 0.000 0.438 52 F N 0.607 120.597 119.950 0.066 0.000 2.730 52 F HA 0.431 4.958 4.527 0.000 0.000 0.335 52 F C -0.567 175.303 175.800 0.118 0.000 1.212 52 F CA -0.616 57.441 58.000 0.094 0.000 1.016 52 F CB 1.504 40.570 39.000 0.110 0.000 1.290 52 F HN -0.358 nan 8.300 nan 0.000 0.495 53 S N 6.007 121.550 115.700 -0.262 0.000 2.474 53 S HA 0.471 4.941 4.470 0.000 0.000 0.321 53 S C -1.803 172.623 174.600 -0.290 0.000 1.080 53 S CA -0.290 57.812 58.200 -0.164 0.000 1.106 53 S CB 0.490 63.642 63.200 -0.082 0.000 0.984 53 S HN 0.594 nan 8.310 nan 0.000 0.464 54 Y N 4.446 124.579 120.300 -0.278 0.000 2.376 54 Y HA 0.658 5.208 4.550 0.000 0.000 0.326 54 Y C -0.383 175.443 175.900 -0.123 0.000 0.970 54 Y CA -0.618 57.340 58.100 -0.236 0.000 1.248 54 Y CB 0.835 39.212 38.460 -0.139 0.000 1.117 54 Y HN 0.785 nan 8.280 nan 0.000 0.476 55 A N 4.096 126.807 122.820 -0.181 0.000 2.337 55 A HA 0.846 5.166 4.320 0.000 0.000 0.331 55 A C -0.523 177.082 177.584 0.034 0.000 1.137 55 A CA -0.563 51.441 52.037 -0.054 0.000 0.807 55 A CB 1.304 20.242 19.000 -0.105 0.000 1.250 55 A HN 0.641 nan 8.150 nan 0.000 0.468 56 T N 0.736 115.416 114.554 0.211 0.000 2.942 56 T HA 0.308 4.658 4.350 0.000 0.000 0.289 56 T C 1.048 175.927 174.700 0.297 0.000 1.044 56 T CA -0.737 61.538 62.100 0.293 0.000 1.023 56 T CB 1.345 70.322 68.868 0.181 0.000 1.123 56 T HN 0.610 nan 8.240 nan 0.000 0.512 57 K N 1.103 121.506 120.400 0.006 0.000 2.152 57 K HA -0.062 4.258 4.320 0.000 0.000 0.206 57 K C 1.897 178.480 176.600 -0.028 0.000 1.048 57 K CA 1.275 57.464 56.287 -0.164 0.000 0.933 57 K CB 0.040 32.319 32.500 -0.368 0.000 0.721 57 K HN 0.413 nan 8.250 nan 0.000 0.447 58 R N 0.248 120.752 120.500 0.008 0.000 2.173 58 R HA 0.010 4.351 4.340 0.000 0.000 0.208 58 R C 0.654 176.982 176.300 0.047 0.000 1.035 58 R CA 0.365 56.478 56.100 0.022 0.000 1.004 58 R CB 0.231 30.548 30.300 0.028 0.000 0.917 58 R HN 0.011 nan 8.270 nan 0.000 0.462 59 Q N 0.772 120.617 119.800 0.076 0.000 2.275 59 Q HA 0.036 4.376 4.340 0.000 0.000 0.266 59 Q C -0.490 175.549 176.000 0.066 0.000 1.002 59 Q CA -0.420 55.422 55.803 0.065 0.000 0.761 59 Q CB 1.500 30.290 28.738 0.086 0.000 1.255 59 Q HN 0.095 nan 8.270 nan 0.000 0.446 60 D N 2.314 122.732 120.400 0.030 0.000 2.219 60 D HA -0.100 4.540 4.640 0.000 0.000 0.205 60 D C -0.401 175.899 176.300 0.000 0.000 0.970 60 D CA 0.696 54.704 54.000 0.013 0.000 0.851 60 D CB 0.241 41.033 40.800 -0.013 0.000 0.943 60 D HN 0.387 nan 8.370 nan 0.000 0.488 61 N N 0.572 119.262 118.700 -0.016 0.000 2.806 61 N HA 0.087 4.827 4.740 0.000 0.000 0.315 61 N C 0.583 176.064 175.510 -0.049 0.000 1.738 61 N CA -0.201 52.824 53.050 -0.041 0.000 0.993 61 N CB 1.205 39.636 38.487 -0.092 0.000 1.324 61 N HN 0.148 nan 8.380 nan 0.000 0.493 62 E N 0.767 120.990 120.200 0.038 0.000 2.047 62 E HA 0.114 4.464 4.350 0.000 0.000 0.191 62 E C -0.222 176.314 176.600 -0.106 0.000 0.987 62 E CA 1.238 57.668 56.400 0.050 0.000 0.799 62 E CB 0.298 30.157 29.700 0.266 0.000 0.752 62 E HN 0.389 nan 8.360 nan 0.000 0.449 63 I N 0.953 121.488 120.570 -0.059 0.000 2.478 63 I HA 0.301 4.471 4.170 0.000 0.000 0.287 63 I C -1.433 174.708 176.117 0.039 0.000 1.042 63 I CA -1.061 60.136 61.300 -0.171 0.000 1.067 63 I CB 2.086 39.848 38.000 -0.396 0.000 1.233 63 I HN -0.018 nan 8.210 nan 0.000 0.431 64 L N 8.262 129.479 121.223 -0.010 0.000 2.441 64 L HA 0.602 4.942 4.340 0.000 0.000 0.270 64 L C -1.165 175.866 176.870 0.268 0.000 0.973 64 L CA -0.090 54.831 54.840 0.134 0.000 0.842 64 L CB 1.501 43.584 42.059 0.041 0.000 1.239 64 L HN 0.417 nan 8.230 nan 0.000 0.406 65 I N 5.390 126.221 120.570 0.435 0.000 2.321 65 I HA 0.417 4.587 4.170 0.000 0.000 0.291 65 I C -0.965 175.411 176.117 0.431 0.000 0.998 65 I CA -0.327 61.278 61.300 0.508 0.000 1.227 65 I CB 1.125 39.405 38.000 0.466 0.000 1.368 65 I HN 0.544 nan 8.210 nan 0.000 0.466 66 F N 6.730 126.811 119.950 0.218 0.000 2.601 66 F HA 0.440 4.967 4.527 0.000 0.000 0.309 66 F C -1.538 174.277 175.800 0.024 0.000 1.089 66 F CA -0.737 57.306 58.000 0.071 0.000 0.940 66 F CB 2.310 41.323 39.000 0.021 0.000 1.273 66 F HN 0.445 nan 8.300 nan 0.000 0.450 67 W N 6.324 127.084 121.300 -0.899 0.000 2.329 67 W HA 0.527 5.187 4.660 0.000 0.000 0.312 67 W C -1.220 174.915 176.519 -0.639 0.000 1.054 67 W CA -0.720 56.138 57.345 -0.811 0.000 1.245 67 W CB 1.664 30.279 29.460 -1.408 0.000 1.255 67 W HN 0.668 nan 8.180 nan 0.000 0.436 68 S N 5.264 120.583 115.700 -0.635 0.000 2.489 68 S HA 0.311 4.781 4.470 0.000 0.000 0.291 68 S C -0.292 174.008 174.600 -0.500 0.000 1.151 68 S CA -0.788 57.254 58.200 -0.264 0.000 1.082 68 S CB 2.133 65.320 63.200 -0.021 0.000 1.019 68 S HN 0.555 nan 8.310 nan 0.000 0.492 69 K N 1.499 121.826 120.400 -0.123 0.000 2.484 69 K HA -0.035 4.285 4.320 0.000 0.000 0.280 69 K C -0.451 176.113 176.600 -0.061 0.000 1.013 69 K CA 0.609 56.908 56.287 0.019 0.000 1.029 69 K CB -0.046 32.523 32.500 0.114 0.000 0.902 69 K HN 0.778 nan 8.250 nan 0.000 0.481 70 D N 2.118 122.526 120.400 0.013 0.000 3.059 70 D HA -0.232 4.408 4.640 0.000 0.000 0.220 70 D C 0.477 176.709 176.300 -0.113 0.000 1.169 70 D CA 1.427 55.424 54.000 -0.005 0.000 0.902 70 D CB -0.937 39.870 40.800 0.013 0.000 1.116 70 D HN 0.573 nan 8.370 nan 0.000 0.417 71 I N -1.771 118.626 120.570 -0.288 0.000 3.669 71 I HA 0.430 4.600 4.170 0.000 0.000 0.255 71 I C 1.527 177.346 176.117 -0.497 0.000 1.144 71 I CA 0.590 61.695 61.300 -0.325 0.000 1.447 71 I CB 0.601 38.420 38.000 -0.302 0.000 1.622 71 I HN 0.221 nan 8.210 nan 0.000 0.435 72 G N -0.154 108.042 108.800 -1.008 0.000 2.291 72 G HA2 0.026 3.986 3.960 0.000 0.000 0.249 72 G HA3 0.026 3.986 3.960 0.000 0.000 0.249 72 G C -1.731 172.449 174.900 -1.201 0.000 1.340 72 G CA -0.862 43.459 45.100 -1.298 0.000 1.017 72 G HN -0.037 nan 8.290 nan 0.000 0.470 73 Y N 1.145 121.212 120.300 -0.390 0.000 2.377 73 Y HA 0.543 5.093 4.550 0.000 0.000 0.330 73 Y C 1.103 176.924 175.900 -0.132 0.000 1.108 73 Y CA 0.548 58.546 58.100 -0.169 0.000 1.308 73 Y CB 1.666 39.971 38.460 -0.257 0.000 1.216 73 Y HN 0.613 nan 8.280 nan 0.000 0.518 74 S N 4.883 120.678 115.700 0.158 0.000 2.449 74 S HA 0.572 5.042 4.470 0.000 0.000 0.310 74 S C -1.368 173.440 174.600 0.346 0.000 1.096 74 S CA -0.592 57.708 58.200 0.167 0.000 1.095 74 S CB 0.260 63.524 63.200 0.107 0.000 1.007 74 S HN 0.454 nan 8.310 nan 0.000 0.474 75 F N 3.900 123.945 119.950 0.159 0.000 2.449 75 F HA 0.618 5.145 4.527 0.000 0.000 0.342 75 F C -0.393 175.479 175.800 0.120 0.000 1.127 75 F CA -0.274 57.869 58.000 0.239 0.000 0.975 75 F CB 1.856 41.100 39.000 0.407 0.000 1.146 75 F HN 0.595 nan 8.300 nan 0.000 0.444 76 T N 5.827 120.128 114.554 -0.420 0.000 2.812 76 T HA 0.623 4.973 4.350 0.000 0.000 0.282 76 T C -1.084 173.240 174.700 -0.626 0.000 0.990 76 T CA -0.611 61.235 62.100 -0.423 0.000 0.960 76 T CB 1.574 70.303 68.868 -0.233 0.000 0.948 76 T HN 0.317 nan 8.240 nan 0.000 0.438 77 V N 2.164 121.727 119.914 -0.584 0.000 2.487 77 V HA 0.666 4.786 4.120 0.000 0.000 0.298 77 V C 1.018 176.746 176.094 -0.609 0.000 1.028 77 V CA -0.456 61.469 62.300 -0.625 0.000 0.860 77 V CB 1.287 32.608 31.823 -0.837 0.000 0.991 77 V HN 1.210 nan 8.190 nan 0.000 0.427 78 G N 3.486 111.956 108.800 -0.551 0.000 2.341 78 G HA2 0.038 3.998 3.960 0.000 0.000 0.292 78 G HA3 0.038 3.998 3.960 0.000 0.000 0.292 78 G C 1.235 175.915 174.900 -0.368 0.000 1.021 78 G CA 1.022 45.767 45.100 -0.592 0.000 0.905 78 G HN 2.317 nan 8.290 nan 0.000 0.508 79 G N -2.218 106.427 108.800 -0.258 0.000 2.253 79 G HA2 -0.124 3.836 3.960 0.000 0.000 0.251 79 G HA3 -0.124 3.836 3.960 0.000 0.000 0.251 79 G C 0.599 175.384 174.900 -0.190 0.000 0.998 79 G CA 0.717 45.707 45.100 -0.183 0.000 0.621 79 G HN 1.743 nan 8.290 nan 0.000 0.524 80 S N 0.827 116.385 115.700 -0.237 0.000 2.513 80 S HA 0.531 5.001 4.470 0.000 0.000 0.276 80 S C -0.062 174.430 174.600 -0.181 0.000 1.254 80 S CA -0.242 57.846 58.200 -0.187 0.000 1.053 80 S CB 1.869 64.964 63.200 -0.175 0.000 0.958 80 S HN 0.513 nan 8.310 nan 0.000 0.491 81 E N 3.111 123.230 120.200 -0.136 0.000 2.183 81 E HA 0.588 4.938 4.350 0.000 0.000 0.271 81 E C -0.823 175.726 176.600 -0.085 0.000 0.919 81 E CA -0.707 55.624 56.400 -0.114 0.000 0.781 81 E CB 0.802 30.430 29.700 -0.120 0.000 1.140 81 E HN 0.684 nan 8.360 nan 0.000 0.402 82 I N 0.367 120.908 120.570 -0.048 0.000 2.957 82 I HA 0.528 4.698 4.170 0.000 0.000 0.310 82 I C -1.408 174.613 176.117 -0.160 0.000 1.063 82 I CA -1.318 59.913 61.300 -0.115 0.000 1.033 82 I CB 1.374 39.292 38.000 -0.137 0.000 1.230 82 I HN 0.313 nan 8.210 nan 0.000 0.447 83 L N 3.016 124.054 121.223 -0.307 0.000 2.334 83 L HA 0.529 4.869 4.340 0.000 0.000 0.273 83 L C -1.091 175.448 176.870 -0.552 0.000 1.013 83 L CA -0.058 54.606 54.840 -0.294 0.000 0.816 83 L CB 1.451 43.379 42.059 -0.218 0.000 1.278 83 L HN 0.433 nan 8.230 nan 0.000 0.431 84 F N 0.962 120.791 119.950 -0.202 0.000 2.434 84 F HA 0.387 4.914 4.527 0.000 0.000 0.367 84 F C 0.519 176.229 175.800 -0.150 0.000 1.093 84 F CA -0.886 56.990 58.000 -0.208 0.000 1.085 84 F CB 0.935 39.692 39.000 -0.404 0.000 1.322 84 F HN 0.397 nan 8.300 nan 0.000 0.452 85 E N 1.542 121.732 120.200 -0.018 0.000 2.442 85 E HA 0.250 4.600 4.350 0.000 0.000 0.262 85 E C -0.732 175.881 176.600 0.022 0.000 1.004 85 E CA 0.387 56.756 56.400 -0.052 0.000 0.928 85 E CB 0.713 30.383 29.700 -0.049 0.000 0.937 85 E HN 0.268 nan 8.360 nan 0.000 0.446 86 V N 5.937 125.842 119.914 -0.015 0.000 2.445 86 V HA 0.309 4.429 4.120 0.000 0.000 0.283 86 V C -2.258 173.902 176.094 0.109 0.000 1.014 86 V CA -1.513 60.853 62.300 0.109 0.000 0.852 86 V CB 1.444 33.423 31.823 0.259 0.000 1.021 86 V HN 0.632 nan 8.190 nan 0.000 0.435 87 P HA 0.457 nan 4.420 nan 0.000 0.282 87 P C -0.098 177.264 177.300 0.104 0.000 1.259 87 P CA -0.434 62.715 63.100 0.082 0.000 0.826 87 P CB 0.493 32.223 31.700 0.050 0.000 1.064 88 E N -0.902 119.355 120.200 0.096 0.000 2.230 88 E HA -0.184 4.166 4.350 0.000 0.000 0.206 88 E C -0.839 175.821 176.600 0.101 0.000 1.309 88 E CA -0.100 56.351 56.400 0.085 0.000 0.697 88 E CB -2.043 27.695 29.700 0.063 0.000 1.146 88 E HN 0.116 nan 8.360 nan 0.000 0.363 89 V N 1.333 121.323 119.914 0.126 0.000 2.872 89 V HA 0.266 4.386 4.120 0.000 0.000 0.307 89 V C 0.594 176.722 176.094 0.057 0.000 1.072 89 V CA 1.129 63.492 62.300 0.104 0.000 1.148 89 V CB 1.581 33.449 31.823 0.076 0.000 0.954 89 V HN 0.595 nan 8.190 nan 0.000 0.490 90 T N 4.329 118.908 114.554 0.042 0.000 2.925 90 T HA 0.369 4.719 4.350 0.000 0.000 0.285 90 T C -0.558 174.157 174.700 0.025 0.000 1.021 90 T CA -0.254 61.866 62.100 0.033 0.000 1.042 90 T CB 1.525 70.412 68.868 0.032 0.000 1.037 90 T HN 0.862 nan 8.240 nan 0.000 0.481 91 V N 4.278 124.219 119.914 0.045 0.000 2.313 91 V HA 0.717 4.837 4.120 0.000 0.000 0.252 91 V C -0.118 176.035 176.094 0.099 0.000 1.112 91 V CA 0.516 62.873 62.300 0.094 0.000 0.984 91 V CB -1.181 30.701 31.823 0.099 0.000 1.157 91 V HN 1.080 nan 8.190 nan 0.000 0.493 92 A N 6.779 129.620 122.820 0.034 0.000 2.601 92 A HA 0.847 5.167 4.320 0.000 0.000 0.291 92 A C -3.201 174.104 177.584 -0.466 0.000 1.075 92 A CA -1.348 50.552 52.037 -0.229 0.000 0.671 92 A CB 1.452 20.369 19.000 -0.139 0.000 1.277 92 A HN 0.543 nan 8.150 nan 0.000 0.417 93 P HA 0.326 nan 4.420 nan 0.000 0.265 93 P C -0.735 176.375 177.300 -0.317 0.000 1.187 93 P CA 0.137 62.917 63.100 -0.533 0.000 0.766 93 P CB 0.538 32.083 31.700 -0.257 0.000 0.820 94 V N 3.165 122.807 119.914 -0.453 0.000 2.680 94 V HA 0.313 4.433 4.120 0.000 0.000 0.309 94 V C -0.159 175.731 176.094 -0.340 0.000 1.052 94 V CA -0.531 61.549 62.300 -0.367 0.000 0.908 94 V CB 1.760 33.286 31.823 -0.496 0.000 1.001 94 V HN 0.620 nan 8.190 nan 0.000 0.431 95 H N 5.501 124.358 119.070 -0.354 0.000 2.466 95 H HA 0.666 5.222 4.556 0.000 0.000 0.338 95 H C -1.070 174.046 175.328 -0.354 0.000 1.091 95 H CA -0.494 55.218 56.048 -0.561 0.000 1.207 95 H CB 1.827 31.198 29.762 -0.651 0.000 1.466 95 H HN 0.759 nan 8.280 nan 0.000 0.493 96 I N 2.086 122.168 120.570 -0.812 0.000 2.689 96 I HA 0.469 4.639 4.170 0.000 0.000 0.299 96 I C -1.163 174.461 176.117 -0.822 0.000 1.059 96 I CA -0.795 60.085 61.300 -0.700 0.000 1.055 96 I CB 1.985 39.626 38.000 -0.597 0.000 1.243 96 I HN 0.390 nan 8.210 nan 0.000 0.425 97 c N 3.235 121.435 118.600 -0.668 0.000 2.441 97 c HA 0.792 5.362 4.570 0.000 0.000 0.318 97 c C 0.182 173.892 174.090 -0.633 0.000 1.222 97 c CA -0.083 55.901 56.329 -0.575 0.000 1.474 97 c CB 1.679 43.864 42.510 -0.542 0.000 2.125 97 c HN 0.888 nan 8.230 nan 0.000 0.479 98 T N 2.114 116.336 114.554 -0.553 0.000 2.893 98 T HA 0.795 5.145 4.350 0.000 0.000 0.293 98 T C -0.684 173.832 174.700 -0.307 0.000 1.027 98 T CA -0.183 61.569 62.100 -0.581 0.000 0.988 98 T CB 1.140 69.552 68.868 -0.759 0.000 1.043 98 T HN 0.957 nan 8.240 nan 0.000 0.461 99 S N 3.302 118.821 115.700 -0.301 0.000 2.588 99 S HA 0.837 5.307 4.470 0.000 0.000 0.275 99 S C -1.758 172.739 174.600 -0.172 0.000 1.130 99 S CA -0.949 57.098 58.200 -0.256 0.000 0.855 99 S CB 1.768 64.832 63.200 -0.225 0.000 1.116 99 S HN 0.917 nan 8.310 nan 0.000 0.472 100 W N 1.337 122.291 121.300 -0.577 0.000 3.274 100 W HA 0.639 5.299 4.660 0.000 0.000 0.327 100 W C -1.768 174.589 176.519 -0.269 0.000 1.172 100 W CA -0.347 56.782 57.345 -0.359 0.000 1.217 100 W CB 1.358 30.599 29.460 -0.365 0.000 1.376 100 W HN 0.950 nan 8.180 nan 0.000 0.507 101 E N 3.742 123.351 120.200 -0.985 0.000 2.191 101 E HA 0.245 4.595 4.350 0.000 0.000 0.263 101 E C 0.207 175.999 176.600 -1.346 0.000 0.881 101 E CA -0.132 55.686 56.400 -0.970 0.000 0.757 101 E CB 2.415 31.853 29.700 -0.436 0.000 1.147 101 E HN 0.460 nan 8.360 nan 0.000 0.414 102 S N 3.439 118.322 115.700 -1.362 0.000 2.368 102 S HA -0.192 4.278 4.470 0.000 0.000 0.225 102 S C 1.871 176.309 174.600 -0.270 0.000 1.030 102 S CA 1.811 59.599 58.200 -0.688 0.000 0.999 102 S CB -0.198 62.863 63.200 -0.232 0.000 0.844 102 S HN 0.639 nan 8.310 nan 0.000 0.459 103 A N 0.775 123.455 122.820 -0.233 0.000 1.948 103 A HA -0.119 4.201 4.320 0.000 0.000 0.220 103 A C 2.377 179.904 177.584 -0.095 0.000 1.177 103 A CA 2.604 54.571 52.037 -0.118 0.000 0.636 103 A CB -0.807 18.133 19.000 -0.100 0.000 0.815 103 A HN 0.869 nan 8.150 nan 0.000 0.449 104 S N -4.118 111.498 115.700 -0.140 0.000 2.554 104 S HA 0.432 4.902 4.470 0.000 0.000 0.227 104 S C 1.479 176.043 174.600 -0.061 0.000 1.050 104 S CA 1.102 59.251 58.200 -0.085 0.000 0.927 104 S CB 0.228 63.377 63.200 -0.086 0.000 0.859 104 S HN 1.986 nan 8.310 nan 0.000 0.494 105 G N 1.633 110.364 108.800 -0.115 0.000 2.179 105 G HA2 -0.237 3.723 3.960 0.000 0.000 0.260 105 G HA3 -0.237 3.723 3.960 0.000 0.000 0.260 105 G C 0.044 174.971 174.900 0.045 0.000 0.977 105 G CA 0.237 45.343 45.100 0.011 0.000 0.641 105 G HN 0.599 nan 8.290 nan 0.000 0.533 106 I N 1.459 122.003 120.570 -0.043 0.000 2.533 106 I HA 0.351 4.521 4.170 0.000 0.000 0.284 106 I C 1.066 177.223 176.117 0.067 0.000 1.109 106 I CA -0.147 61.161 61.300 0.015 0.000 1.412 106 I CB 1.068 39.054 38.000 -0.024 0.000 1.396 106 I HN 0.206 nan 8.210 nan 0.000 0.543 107 V N 3.647 123.668 119.914 0.180 0.000 2.581 107 V HA 0.587 4.707 4.120 0.000 0.000 0.303 107 V C -0.450 175.720 176.094 0.126 0.000 1.041 107 V CA -0.596 61.833 62.300 0.215 0.000 0.907 107 V CB 1.812 33.893 31.823 0.430 0.000 0.994 107 V HN 0.730 nan 8.190 nan 0.000 0.442 108 E N 3.281 123.485 120.200 0.006 0.000 2.212 108 E HA 0.571 4.921 4.350 0.000 0.000 0.268 108 E C -1.856 174.625 176.600 -0.198 0.000 0.902 108 E CA -0.456 55.919 56.400 -0.041 0.000 0.779 108 E CB 2.868 32.631 29.700 0.105 0.000 1.172 108 E HN 0.738 nan 8.360 nan 0.000 0.409 109 F N 2.353 121.945 119.950 -0.598 0.000 2.499 109 F HA 0.387 4.914 4.527 0.000 0.000 0.333 109 F C -1.612 173.814 175.800 -0.624 0.000 1.138 109 F CA -0.616 56.910 58.000 -0.789 0.000 0.945 109 F CB 0.909 38.902 39.000 -1.678 0.000 1.181 109 F HN 0.422 nan 8.300 nan 0.000 0.435 110 W N 6.135 127.031 121.300 -0.674 0.000 2.475 110 W HA 0.679 5.339 4.660 0.000 0.000 0.317 110 W C -1.376 174.856 176.519 -0.479 0.000 1.046 110 W CA -1.028 56.040 57.345 -0.461 0.000 1.215 110 W CB 1.700 30.907 29.460 -0.421 0.000 1.335 110 W HN 0.148 nan 8.180 nan 0.000 0.471 111 V N 4.382 124.217 119.914 -0.131 0.000 2.378 111 V HA 0.186 4.306 4.120 0.000 0.000 0.288 111 V C -0.134 175.861 176.094 -0.165 0.000 1.016 111 V CA -0.962 61.258 62.300 -0.134 0.000 0.840 111 V CB 1.367 33.181 31.823 -0.016 0.000 0.994 111 V HN 0.662 nan 8.190 nan 0.000 0.431 112 D N 4.471 124.737 120.400 -0.222 0.000 2.751 112 D HA -0.206 4.434 4.640 0.000 0.000 0.233 112 D C 1.317 177.014 176.300 -1.006 0.000 1.149 112 D CA 1.726 55.466 54.000 -0.432 0.000 0.682 112 D CB -0.986 39.730 40.800 -0.140 0.000 1.068 112 D HN 1.401 nan 8.370 nan 0.000 0.429 113 G N -1.172 107.094 108.800 -0.890 0.000 2.176 113 G HA2 -0.315 3.645 3.960 0.000 0.000 0.253 113 G HA3 -0.315 3.645 3.960 0.000 0.000 0.253 113 G C 0.179 175.044 174.900 -0.059 0.000 0.979 113 G CA 0.473 45.150 45.100 -0.705 0.000 0.641 113 G HN 0.328 nan 8.290 nan 0.000 0.530 114 K N 1.134 121.488 120.400 -0.077 0.000 2.244 114 K HA 0.532 4.852 4.320 0.000 0.000 0.260 114 K C -2.836 173.574 176.600 -0.317 0.000 0.951 114 K CA -2.062 54.168 56.287 -0.096 0.000 0.826 114 K CB 2.597 35.026 32.500 -0.120 0.000 1.108 114 K HN 0.102 nan 8.250 nan 0.000 0.433 115 P HA 0.244 nan 4.420 nan 0.000 0.281 115 P C -0.184 176.716 177.300 -0.667 0.000 1.252 115 P CA -0.521 61.751 63.100 -1.380 0.000 0.778 115 P CB 0.722 31.377 31.700 -1.742 0.000 0.895 116 R N 1.566 121.739 120.500 -0.544 0.000 2.652 116 R HA 0.292 4.632 4.340 0.000 0.000 0.271 116 R C 0.363 176.537 176.300 -0.209 0.000 1.129 116 R CA -1.002 54.944 56.100 -0.256 0.000 1.200 116 R CB 0.032 30.226 30.300 -0.177 0.000 1.146 116 R HN 0.293 nan 8.270 nan 0.000 0.581 117 V N 1.416 121.308 119.914 -0.037 0.000 3.096 117 V HA 0.026 4.146 4.120 0.000 0.000 0.306 117 V C 0.600 176.724 176.094 0.049 0.000 1.088 117 V CA 0.121 62.407 62.300 -0.023 0.000 1.129 117 V CB 0.519 32.343 31.823 0.003 0.000 1.014 117 V HN 0.539 nan 8.190 nan 0.000 0.486 118 R N 3.851 124.358 120.500 0.011 0.000 2.441 118 R HA 0.465 4.805 4.340 0.000 0.000 0.284 118 R C -0.503 175.844 176.300 0.078 0.000 1.070 118 R CA -0.279 55.851 56.100 0.050 0.000 1.047 118 R CB 0.819 31.125 30.300 0.010 0.000 1.016 118 R HN 0.672 nan 8.270 nan 0.000 0.477 119 K N 0.214 120.689 120.400 0.125 0.000 2.409 119 K HA 0.380 4.700 4.320 0.000 0.000 0.252 119 K C -0.895 175.765 176.600 0.099 0.000 1.036 119 K CA -0.796 55.536 56.287 0.075 0.000 0.871 119 K CB 2.175 34.678 32.500 0.005 0.000 1.374 119 K HN 0.330 nan 8.250 nan 0.000 0.459 120 S N 0.785 116.529 115.700 0.073 0.000 2.482 120 S HA 0.708 5.178 4.470 0.000 0.000 0.303 120 S C -1.723 172.956 174.600 0.132 0.000 1.091 120 S CA -0.671 57.587 58.200 0.097 0.000 1.057 120 S CB 0.492 63.725 63.200 0.055 0.000 1.031 120 S HN 0.407 nan 8.310 nan 0.000 0.485 121 L N 4.580 125.931 121.223 0.213 0.000 2.676 121 L HA 0.500 4.840 4.340 0.000 0.000 0.262 121 L C -0.713 176.356 176.870 0.332 0.000 0.932 121 L CA -0.046 54.925 54.840 0.218 0.000 0.932 121 L CB 1.372 43.577 42.059 0.242 0.000 1.355 121 L HN 0.737 nan 8.230 nan 0.000 0.421 122 K N 2.738 123.253 120.400 0.191 0.000 3.148 122 K HA -0.225 4.095 4.320 0.000 0.000 0.267 122 K C -0.017 176.849 176.600 0.442 0.000 0.996 122 K CA 0.790 57.218 56.287 0.235 0.000 0.737 122 K CB -0.830 31.683 32.500 0.022 0.000 1.308 122 K HN 0.747 nan 8.250 nan 0.000 0.470 123 K N 0.351 120.919 120.400 0.280 0.000 2.491 123 K HA 0.045 4.365 4.320 0.000 0.000 0.279 123 K C 1.277 178.012 176.600 0.226 0.000 1.026 123 K CA 1.443 57.852 56.287 0.202 0.000 1.070 123 K CB -0.021 32.542 32.500 0.106 0.000 0.887 123 K HN 0.535 nan 8.250 nan 0.000 0.481 124 G N 2.855 111.783 108.800 0.213 0.000 2.199 124 G HA2 -0.335 3.625 3.960 0.000 0.000 0.254 124 G HA3 -0.335 3.625 3.960 0.000 0.000 0.254 124 G C -0.112 174.959 174.900 0.286 0.000 0.982 124 G CA 0.407 45.622 45.100 0.192 0.000 0.632 124 G HN 0.713 nan 8.290 nan 0.000 0.529 125 Y N 1.592 122.074 120.300 0.304 0.000 2.296 125 Y HA 0.531 5.081 4.550 0.000 0.000 0.343 125 Y C 0.563 176.696 175.900 0.389 0.000 1.292 125 Y CA 1.086 59.364 58.100 0.296 0.000 1.490 125 Y CB 1.112 39.731 38.460 0.266 0.000 1.359 125 Y HN 0.086 nan 8.280 nan 0.000 0.599 126 T N 3.635 117.982 114.554 -0.346 0.000 2.879 126 T HA 0.373 4.724 4.350 0.000 0.000 0.290 126 T C -1.334 173.232 174.700 -0.224 0.000 0.993 126 T CA -0.632 61.428 62.100 -0.066 0.000 0.975 126 T CB 1.015 69.845 68.868 -0.063 0.000 0.981 126 T HN 0.442 nan 8.240 nan 0.000 0.439 127 V N 3.242 123.262 119.914 0.178 0.000 2.498 127 V HA 0.527 4.647 4.120 0.000 0.000 0.279 127 V C 1.233 177.429 176.094 0.170 0.000 1.048 127 V CA -0.404 62.010 62.300 0.189 0.000 0.967 127 V CB 1.259 33.178 31.823 0.159 0.000 0.988 127 V HN 1.028 nan 8.190 nan 0.000 0.473 128 G N 3.152 112.062 108.800 0.183 0.000 2.544 128 G HA2 0.405 4.365 3.960 0.000 0.000 0.242 128 G HA3 0.405 4.365 3.960 0.000 0.000 0.242 128 G C 0.768 175.816 174.900 0.248 0.000 1.247 128 G CA 0.233 45.438 45.100 0.175 0.000 0.840 128 G HN 1.039 nan 8.290 nan 0.000 0.578 129 A N 0.435 123.364 122.820 0.182 0.000 2.197 129 A HA 0.281 4.601 4.320 0.000 0.000 0.210 129 A C 1.140 178.808 177.584 0.139 0.000 1.180 129 A CA 0.158 52.308 52.037 0.188 0.000 0.846 129 A CB 0.104 19.194 19.000 0.148 0.000 0.884 129 A HN 0.604 nan 8.150 nan 0.000 0.487 130 E N 1.290 121.558 120.200 0.114 0.000 1.861 130 E HA 0.494 4.844 4.350 0.000 0.000 0.263 130 E C -0.641 176.067 176.600 0.180 0.000 1.137 130 E CA -0.298 56.166 56.400 0.107 0.000 0.944 130 E CB 0.139 29.861 29.700 0.038 0.000 1.092 130 E HN 0.409 nan 8.360 nan 0.000 0.420 131 A N 2.947 125.815 122.820 0.079 0.000 2.374 131 A HA 0.441 4.761 4.320 0.000 0.000 0.317 131 A C -0.606 176.802 177.584 -0.294 0.000 1.094 131 A CA -0.683 51.244 52.037 -0.183 0.000 0.765 131 A CB 2.043 20.544 19.000 -0.833 0.000 1.268 131 A HN 0.384 nan 8.150 nan 0.000 0.438 132 S N 1.889 117.224 115.700 -0.608 0.000 2.448 132 S HA 0.587 5.057 4.470 0.000 0.000 0.320 132 S C -0.603 173.686 174.600 -0.519 0.000 1.071 132 S CA -0.453 57.334 58.200 -0.688 0.000 1.113 132 S CB -0.513 62.013 63.200 -1.125 0.000 0.972 132 S HN 0.452 nan 8.310 nan 0.000 0.465 133 I N 6.246 126.590 120.570 -0.378 0.000 2.339 133 I HA 0.483 4.653 4.170 0.000 0.000 0.290 133 I C -0.402 175.574 176.117 -0.235 0.000 0.994 133 I CA -0.475 60.616 61.300 -0.347 0.000 1.191 133 I CB 1.246 39.116 38.000 -0.218 0.000 1.343 133 I HN 0.488 nan 8.210 nan 0.000 0.458 134 I N 6.762 127.163 120.570 -0.282 0.000 2.533 134 I HA 0.335 4.505 4.170 0.000 0.000 0.290 134 I C -1.071 174.953 176.117 -0.154 0.000 1.056 134 I CA -0.837 60.367 61.300 -0.160 0.000 1.057 134 I CB 2.363 40.257 38.000 -0.177 0.000 1.240 134 I HN 0.265 nan 8.210 nan 0.000 0.423 135 L N 4.831 126.032 121.223 -0.035 0.000 2.295 135 L HA 0.663 5.003 4.340 0.000 0.000 0.285 135 L C 0.892 177.656 176.870 -0.176 0.000 1.035 135 L CA 0.238 55.076 54.840 -0.004 0.000 0.806 135 L CB 1.031 43.211 42.059 0.203 0.000 1.214 135 L HN 0.893 nan 8.230 nan 0.000 0.426 136 G N 1.568 110.113 108.800 -0.425 0.000 2.232 136 G HA2 -0.152 3.808 3.960 0.000 0.000 0.226 136 G HA3 -0.152 3.808 3.960 0.000 0.000 0.226 136 G C 0.259 174.857 174.900 -0.504 0.000 0.996 136 G CA -0.348 44.224 45.100 -0.881 0.000 0.626 136 G HN 0.459 nan 8.290 nan 0.000 0.509 137 Q N -0.233 119.329 119.800 -0.398 0.000 2.456 137 Q HA 0.579 4.919 4.340 0.000 0.000 0.283 137 Q C -1.334 174.561 176.000 -0.175 0.000 1.084 137 Q CA -0.769 54.800 55.803 -0.391 0.000 0.801 137 Q CB 1.949 30.072 28.738 -1.025 0.000 1.434 137 Q HN 0.258 nan 8.270 nan 0.000 0.419 138 E N 1.685 121.895 120.200 0.017 0.000 2.156 138 E HA 0.211 4.561 4.350 0.000 0.000 0.279 138 E C -1.055 175.659 176.600 0.190 0.000 0.965 138 E CA -0.367 56.104 56.400 0.117 0.000 0.789 138 E CB 1.067 30.888 29.700 0.202 0.000 1.098 138 E HN 0.427 nan 8.360 nan 0.000 0.397 139 Q N 2.817 122.689 119.800 0.120 0.000 2.286 139 Q HA 0.128 4.468 4.340 0.000 0.000 0.257 139 Q C -0.254 175.745 176.000 -0.001 0.000 0.941 139 Q CA -0.138 55.713 55.803 0.079 0.000 0.912 139 Q CB 0.994 29.726 28.738 -0.010 0.000 1.192 139 Q HN 0.366 nan 8.270 nan 0.000 0.410 140 D N 0.156 120.526 120.400 -0.051 0.000 2.407 140 D HA 0.053 4.693 4.640 0.000 0.000 0.208 140 D C -0.094 176.166 176.300 -0.067 0.000 1.083 140 D CA 0.441 54.406 54.000 -0.058 0.000 0.844 140 D CB 0.715 41.480 40.800 -0.058 0.000 0.967 140 D HN 0.477 nan 8.370 nan 0.000 0.506 141 S N -0.938 114.705 115.700 -0.095 0.000 2.638 141 S HA 0.396 4.866 4.470 0.000 0.000 0.274 141 S C -0.667 173.915 174.600 -0.030 0.000 1.157 141 S CA -0.925 57.244 58.200 -0.052 0.000 0.826 141 S CB 1.114 64.266 63.200 -0.080 0.000 1.139 141 S HN -0.051 nan 8.310 nan 0.000 0.474 142 F N 2.336 122.224 119.950 -0.103 0.000 2.506 142 F HA 0.439 4.967 4.527 0.000 0.000 0.353 142 F C 1.500 177.234 175.800 -0.111 0.000 1.194 142 F CA 1.430 59.373 58.000 -0.095 0.000 1.048 142 F CB -0.744 38.212 39.000 -0.074 0.000 1.160 142 F HN 1.273 nan 8.300 nan 0.000 0.598 143 G N 2.908 111.460 108.800 -0.413 0.000 2.157 143 G HA2 0.016 3.976 3.960 0.000 0.000 0.239 143 G HA3 0.016 3.976 3.960 0.000 0.000 0.239 143 G C 0.218 174.921 174.900 -0.330 0.000 0.982 143 G CA -0.222 44.670 45.100 -0.347 0.000 0.650 143 G HN 1.503 nan 8.290 nan 0.000 0.527 144 G N -1.052 107.449 108.800 -0.500 0.000 2.500 144 G HA2 0.577 4.537 3.960 0.000 0.000 0.299 144 G HA3 0.577 4.537 3.960 0.000 0.000 0.299 144 G C -0.148 174.159 174.900 -0.989 0.000 1.242 144 G CA 0.413 44.863 45.100 -1.082 0.000 0.859 144 G HN 1.254 nan 8.290 nan 0.000 0.481 145 N N -0.617 117.575 118.700 -0.846 0.000 2.708 145 N HA -0.149 4.591 4.740 0.000 0.000 0.255 145 N C -0.616 174.690 175.510 -0.339 0.000 1.046 145 N CA 0.364 53.144 53.050 -0.450 0.000 0.715 145 N CB -0.955 37.387 38.487 -0.242 0.000 0.895 145 N HN 0.382 nan 8.380 nan 0.000 0.545 146 F N 0.926 120.830 119.950 -0.077 0.000 2.382 146 F HA 0.348 4.875 4.527 0.000 0.000 0.331 146 F C 1.272 177.059 175.800 -0.021 0.000 1.121 146 F CA -0.597 57.365 58.000 -0.065 0.000 1.183 146 F CB 0.626 39.578 39.000 -0.081 0.000 1.207 146 F HN 0.019 nan 8.300 nan 0.000 0.555 147 E N 0.301 120.621 120.200 0.201 0.000 2.158 147 E HA 0.322 4.672 4.350 0.000 0.000 0.271 147 E C 0.740 177.416 176.600 0.127 0.000 0.911 147 E CA -0.448 56.030 56.400 0.130 0.000 0.767 147 E CB 1.799 31.560 29.700 0.102 0.000 1.120 147 E HN 0.859 nan 8.360 nan 0.000 0.405 148 G N 1.587 110.450 108.800 0.105 0.000 2.443 148 G HA2 -0.246 3.714 3.960 0.000 0.000 0.219 148 G HA3 -0.246 3.714 3.960 0.000 0.000 0.219 148 G C 1.391 176.341 174.900 0.084 0.000 1.131 148 G CA 0.807 45.960 45.100 0.087 0.000 0.775 148 G HN 0.519 nan 8.290 nan 0.000 0.547 149 S N -0.738 115.019 115.700 0.094 0.000 2.607 149 S HA 0.100 4.570 4.470 0.000 0.000 0.224 149 S C 1.528 176.215 174.600 0.144 0.000 0.969 149 S CA 0.546 58.809 58.200 0.105 0.000 0.927 149 S CB 0.114 63.373 63.200 0.098 0.000 0.772 149 S HN 0.515 nan 8.310 nan 0.000 0.533 150 Q N 1.213 121.103 119.800 0.150 0.000 2.127 150 Q HA 0.209 4.550 4.340 0.000 0.000 0.222 150 Q C -0.091 175.985 176.000 0.127 0.000 0.794 150 Q CA -0.159 55.768 55.803 0.206 0.000 1.010 150 Q CB 1.166 30.090 28.738 0.309 0.000 1.170 150 Q HN 0.684 nan 8.270 nan 0.000 0.479 151 S N 0.310 116.047 115.700 0.061 0.000 2.593 151 S HA 0.338 4.808 4.470 0.000 0.000 0.269 151 S C -0.161 174.402 174.600 -0.062 0.000 1.334 151 S CA -0.703 57.479 58.200 -0.031 0.000 1.015 151 S CB 1.120 64.298 63.200 -0.037 0.000 0.912 151 S HN 0.260 nan 8.310 nan 0.000 0.541 152 L N 2.604 123.714 121.223 -0.189 0.000 2.264 152 L HA 0.587 4.927 4.340 0.000 0.000 0.289 152 L C -1.071 175.692 176.870 -0.178 0.000 1.044 152 L CA -0.328 54.377 54.840 -0.225 0.000 0.807 152 L CB 1.094 42.985 42.059 -0.280 0.000 1.192 152 L HN 0.614 nan 8.230 nan 0.000 0.425 153 V N 6.456 126.293 119.914 -0.128 0.000 2.334 153 V HA 0.948 5.068 4.120 0.000 0.000 0.281 153 V C 0.566 176.656 176.094 -0.006 0.000 1.016 153 V CA 0.404 62.698 62.300 -0.010 0.000 0.832 153 V CB 0.084 31.894 31.823 -0.022 0.000 0.999 153 V HN 1.107 nan 8.190 nan 0.000 0.439 154 G N 4.848 113.727 108.800 0.132 0.000 2.288 154 G HA2 0.109 4.069 3.960 0.000 0.000 0.227 154 G HA3 0.109 4.069 3.960 0.000 0.000 0.227 154 G C -1.925 173.166 174.900 0.318 0.000 1.339 154 G CA -0.662 44.513 45.100 0.126 0.000 1.057 154 G HN 0.533 nan 8.290 nan 0.000 0.470 155 D N -0.113 120.511 120.400 0.374 0.000 2.342 155 D HA 0.771 5.411 4.640 0.000 0.000 0.243 155 D C -0.356 176.349 176.300 0.675 0.000 1.019 155 D CA -0.077 54.233 54.000 0.516 0.000 0.864 155 D CB 2.443 43.519 40.800 0.459 0.000 1.315 155 D HN 0.702 nan 8.370 nan 0.000 0.468 156 I N -0.041 120.956 120.570 0.712 0.000 2.692 156 I HA 0.754 4.924 4.170 0.000 0.000 0.293 156 I C -0.863 175.595 176.117 0.569 0.000 1.200 156 I CA -0.181 61.503 61.300 0.640 0.000 1.036 156 I CB 1.651 39.966 38.000 0.525 0.000 1.258 156 I HN 0.508 nan 8.210 nan 0.000 0.421 157 G N 3.442 112.436 108.800 0.323 0.000 2.554 157 G HA2 0.211 4.171 3.960 0.000 0.000 0.306 157 G HA3 0.211 4.171 3.960 0.000 0.000 0.306 157 G C -0.916 173.554 174.900 -0.717 0.000 1.320 157 G CA -0.648 44.331 45.100 -0.203 0.000 0.800 157 G HN 0.665 nan 8.290 nan 0.000 0.481 158 N N -1.237 116.479 118.700 -1.641 0.000 2.716 158 N HA -0.155 4.585 4.740 0.000 0.000 0.250 158 N C 0.296 175.447 175.510 -0.598 0.000 1.033 158 N CA 1.002 53.408 53.050 -1.074 0.000 0.727 158 N CB -1.034 37.374 38.487 -0.133 0.000 0.950 158 N HN 0.581 nan 8.380 nan 0.000 0.541 159 V N 0.991 120.469 119.914 -0.725 0.000 2.470 159 V HA 0.242 4.362 4.120 0.000 0.000 0.276 159 V C 0.674 176.877 176.094 0.182 0.000 1.040 159 V CA -0.196 62.072 62.300 -0.053 0.000 1.008 159 V CB 1.144 33.114 31.823 0.244 0.000 0.990 159 V HN 0.228 nan 8.190 nan 0.000 0.477 160 N N 4.897 123.644 118.700 0.078 0.000 2.277 160 N HA 0.612 5.352 4.740 0.000 0.000 0.286 160 N C -1.107 174.319 175.510 -0.139 0.000 1.140 160 N CA -0.650 52.376 53.050 -0.040 0.000 0.799 160 N CB 2.901 41.317 38.487 -0.119 0.000 1.596 160 N HN 0.612 nan 8.380 nan 0.000 0.473 161 M N 1.261 120.694 119.600 -0.279 0.000 2.386 161 M HA 0.498 4.978 4.480 0.000 0.000 0.293 161 M C -1.791 174.417 176.300 -0.152 0.000 1.120 161 M CA -0.556 54.720 55.300 -0.041 0.000 0.909 161 M CB 2.469 35.130 32.600 0.102 0.000 1.661 161 M HN 0.493 nan 8.290 nan 0.000 0.452 162 W N 2.083 123.366 121.300 -0.028 0.000 2.719 162 W HA 0.288 4.948 4.660 0.000 0.000 0.352 162 W C -0.039 176.491 176.519 0.018 0.000 1.085 162 W CA -0.593 56.694 57.345 -0.096 0.000 1.187 162 W CB 1.548 30.673 29.460 -0.559 0.000 1.417 162 W HN 0.705 nan 8.180 nan 0.000 0.557 163 D N -0.176 120.453 120.400 0.381 0.000 2.358 163 D HA 0.077 4.717 4.640 0.000 0.000 0.224 163 D C -0.225 176.349 176.300 0.456 0.000 1.123 163 D CA 0.085 54.328 54.000 0.404 0.000 0.833 163 D CB -0.518 40.499 40.800 0.362 0.000 0.946 163 D HN 0.132 nan 8.370 nan 0.000 0.505 164 F N -2.143 117.959 119.950 0.253 0.000 2.726 164 F HA 0.680 5.207 4.527 0.000 0.000 0.324 164 F C -0.942 174.877 175.800 0.032 0.000 1.140 164 F CA -1.879 56.191 58.000 0.118 0.000 0.964 164 F CB 0.792 39.840 39.000 0.081 0.000 1.399 164 F HN -0.313 nan 8.300 nan 0.000 0.491 165 V N 3.198 123.174 119.914 0.102 0.000 2.385 165 V HA 0.240 4.360 4.120 0.000 0.000 0.269 165 V C -0.102 175.908 176.094 -0.140 0.000 1.043 165 V CA -0.498 61.737 62.300 -0.109 0.000 0.906 165 V CB 0.695 32.473 31.823 -0.075 0.000 0.995 165 V HN 0.525 nan 8.190 nan 0.000 0.467 166 L N 5.357 126.317 121.223 -0.439 0.000 2.453 166 L HA 0.189 4.529 4.340 0.000 0.000 0.272 166 L C 0.991 177.678 176.870 -0.304 0.000 1.182 166 L CA 0.845 55.395 54.840 -0.483 0.000 0.858 166 L CB 1.063 42.622 42.059 -0.835 0.000 1.120 166 L HN 0.917 nan 8.230 nan 0.000 0.474 167 S N 4.105 119.680 115.700 -0.208 0.000 2.614 167 S HA 0.351 4.821 4.470 0.000 0.000 0.265 167 S C -1.796 172.657 174.600 -0.245 0.000 1.303 167 S CA -0.972 57.140 58.200 -0.147 0.000 1.000 167 S CB 0.673 63.825 63.200 -0.080 0.000 0.935 167 S HN 0.521 nan 8.310 nan 0.000 0.551 168 P HA -0.100 nan 4.420 nan 0.000 0.216 168 P C 0.802 177.956 177.300 -0.243 0.000 1.150 168 P CA 1.275 64.267 63.100 -0.180 0.000 0.837 168 P CB -0.036 31.749 31.700 0.141 0.000 0.786 169 D N -0.435 119.883 120.400 -0.137 0.000 2.144 169 D HA -0.150 4.490 4.640 0.000 0.000 0.199 169 D C 1.826 178.027 176.300 -0.166 0.000 0.984 169 D CA 1.105 55.037 54.000 -0.113 0.000 0.834 169 D CB -0.322 40.443 40.800 -0.058 0.000 0.955 169 D HN 0.355 nan 8.370 nan 0.000 0.465 170 E N 0.494 120.566 120.200 -0.212 0.000 2.072 170 E HA -0.082 4.268 4.350 0.000 0.000 0.191 170 E C 2.378 178.749 176.600 -0.382 0.000 0.985 170 E CA 0.376 56.627 56.400 -0.247 0.000 0.801 170 E CB 0.023 29.565 29.700 -0.262 0.000 0.750 170 E HN 0.270 nan 8.360 nan 0.000 0.452 171 I N 1.664 121.900 120.570 -0.556 0.000 2.286 171 I HA -0.275 3.895 4.170 0.000 0.000 0.248 171 I C 2.491 178.320 176.117 -0.481 0.000 1.115 171 I CA 0.735 61.606 61.300 -0.716 0.000 1.392 171 I CB -0.309 36.922 38.000 -1.282 0.000 1.065 171 I HN 0.206 nan 8.210 nan 0.000 0.418 172 N N 0.619 119.097 118.700 -0.370 0.000 2.084 172 N HA -0.213 4.527 4.740 0.000 0.000 0.190 172 N C 1.977 177.439 175.510 -0.080 0.000 1.030 172 N CA 2.323 55.279 53.050 -0.158 0.000 0.849 172 N CB 0.000 38.437 38.487 -0.084 0.000 1.012 172 N HN 0.417 nan 8.380 nan 0.000 0.423 173 T N -0.667 113.828 114.554 -0.098 0.000 2.833 173 T HA -0.035 4.315 4.350 0.000 0.000 0.269 173 T C 2.203 176.886 174.700 -0.028 0.000 1.054 173 T CA 0.731 62.810 62.100 -0.034 0.000 1.135 173 T CB -0.455 68.415 68.868 0.004 0.000 0.869 173 T HN 0.194 nan 8.240 nan 0.000 0.466 174 I N -0.270 120.215 120.570 -0.142 0.000 2.226 174 I HA -0.082 4.088 4.170 0.000 0.000 0.245 174 I C 2.451 178.474 176.117 -0.158 0.000 1.100 174 I CA 1.690 62.856 61.300 -0.224 0.000 1.374 174 I CB -0.456 37.257 38.000 -0.479 0.000 1.057 174 I HN 0.233 nan 8.210 nan 0.000 0.413 175 Y N 0.994 121.100 120.300 -0.323 0.000 2.200 175 Y HA -0.166 4.384 4.550 0.000 0.000 0.290 175 Y C 2.148 177.908 175.900 -0.234 0.000 1.137 175 Y CA 1.378 59.221 58.100 -0.428 0.000 1.163 175 Y CB -0.022 38.236 38.460 -0.337 0.000 0.988 175 Y HN -0.013 nan 8.280 nan 0.000 0.518 176 L N -0.283 120.816 121.223 -0.207 0.000 2.478 176 L HA 0.164 4.504 4.340 0.000 0.000 0.223 176 L C 1.936 178.723 176.870 -0.139 0.000 1.140 176 L CA 1.584 56.293 54.840 -0.217 0.000 0.842 176 L CB -1.200 40.817 42.059 -0.069 0.000 0.953 176 L HN 0.594 nan 8.230 nan 0.000 0.452 177 G N -1.559 107.201 108.800 -0.066 0.000 2.195 177 G HA2 -0.201 3.759 3.960 0.000 0.000 0.224 177 G HA3 -0.201 3.759 3.960 0.000 0.000 0.224 177 G C 0.869 175.828 174.900 0.098 0.000 0.990 177 G CA 0.036 45.152 45.100 0.027 0.000 0.639 177 G HN 0.613 nan 8.290 nan 0.000 0.514 178 G N 0.635 109.493 108.800 0.096 0.000 2.785 178 G HA2 0.420 4.380 3.960 0.000 0.000 0.256 178 G HA3 0.420 4.380 3.960 0.000 0.000 0.256 178 G C -1.599 173.427 174.900 0.210 0.000 1.248 178 G CA 0.301 45.473 45.100 0.121 0.000 0.914 178 G HN 0.390 nan 8.290 nan 0.000 0.580 179 P HA 0.539 nan 4.420 nan 0.000 0.282 179 P C -0.792 176.647 177.300 0.232 0.000 1.249 179 P CA -0.283 62.863 63.100 0.077 0.000 0.806 179 P CB 0.899 32.624 31.700 0.041 0.000 0.984 180 F N -1.986 118.041 119.950 0.129 0.000 2.741 180 F HA 0.673 5.200 4.527 0.000 0.000 0.311 180 F C -1.366 174.549 175.800 0.191 0.000 1.149 180 F CA -1.107 57.009 58.000 0.194 0.000 0.930 180 F CB 0.910 40.077 39.000 0.279 0.000 1.312 180 F HN 0.264 nan 8.300 nan 0.000 0.450 181 S N 0.840 116.799 115.700 0.430 0.000 2.774 181 S HA 0.724 5.194 4.470 0.000 0.000 0.297 181 S C -3.238 171.527 174.600 0.274 0.000 1.143 181 S CA -1.300 57.051 58.200 0.251 0.000 1.090 181 S CB 1.187 64.474 63.200 0.145 0.000 1.019 181 S HN 0.536 nan 8.310 nan 0.000 0.482 182 P HA 0.341 nan 4.420 nan 0.000 0.275 182 P C -0.118 177.006 177.300 -0.293 0.000 1.228 182 P CA -0.569 62.052 63.100 -0.798 0.000 0.786 182 P CB 0.468 31.542 31.700 -1.043 0.000 0.927 183 N N 0.739 119.324 118.700 -0.191 0.000 2.234 183 N HA 0.076 4.816 4.740 0.000 0.000 0.227 183 N C 0.148 175.690 175.510 0.054 0.000 1.151 183 N CA -0.173 52.901 53.050 0.040 0.000 0.865 183 N CB -0.224 38.385 38.487 0.204 0.000 1.066 183 N HN 0.137 nan 8.380 nan 0.000 0.515 184 V N -0.874 119.032 119.914 -0.013 0.000 3.449 184 V HA 0.363 4.483 4.120 0.000 0.000 0.208 184 V C -0.348 175.784 176.094 0.063 0.000 1.269 184 V CA 0.193 62.535 62.300 0.069 0.000 1.301 184 V CB 0.044 31.944 31.823 0.128 0.000 1.306 184 V HN 0.035 nan 8.190 nan 0.000 0.531 185 L N 2.134 123.373 121.223 0.027 0.000 2.322 185 L HA 0.596 4.936 4.340 0.000 0.000 0.281 185 L C -0.585 176.296 176.870 0.017 0.000 1.014 185 L CA 0.007 54.898 54.840 0.085 0.000 0.815 185 L CB 1.236 43.410 42.059 0.193 0.000 1.247 185 L HN 0.216 nan 8.230 nan 0.000 0.421 186 N N 1.762 120.514 118.700 0.086 0.000 2.448 186 N HA 0.089 4.829 4.740 0.000 0.000 0.279 186 N C 0.413 176.046 175.510 0.205 0.000 1.025 186 N CA -0.501 52.607 53.050 0.096 0.000 0.898 186 N CB 1.143 39.651 38.487 0.034 0.000 1.303 186 N HN 0.692 nan 8.380 nan 0.000 0.495 187 W N 3.711 125.051 121.300 0.066 0.000 2.364 187 W HA -0.086 4.574 4.660 0.000 0.000 0.281 187 W C 0.748 177.298 176.519 0.052 0.000 1.219 187 W CA 0.726 58.123 57.345 0.085 0.000 1.220 187 W CB 0.443 29.979 29.460 0.127 0.000 1.127 187 W HN 0.559 nan 8.180 nan 0.000 0.556 188 R N -0.323 120.242 120.500 0.108 0.000 2.297 188 R HA 0.090 4.430 4.340 0.000 0.000 0.197 188 R C 0.429 176.709 176.300 -0.033 0.000 0.943 188 R CA 0.701 56.801 56.100 -0.001 0.000 1.038 188 R CB 0.130 30.430 30.300 0.000 0.000 0.957 188 R HN -0.037 nan 8.270 nan 0.000 0.484 189 A N 0.736 123.548 122.820 -0.013 0.000 3.422 189 A HA 0.242 4.562 4.320 0.000 0.000 0.271 189 A C -1.316 176.282 177.584 0.023 0.000 1.104 189 A CA -0.607 51.428 52.037 -0.003 0.000 0.899 189 A CB 0.281 19.286 19.000 0.008 0.000 1.309 189 A HN 0.102 nan 8.150 nan 0.000 0.580 190 L N 0.935 122.164 121.223 0.011 0.000 2.275 190 L HA 0.522 4.862 4.340 0.000 0.000 0.288 190 L C -0.181 176.792 176.870 0.171 0.000 1.046 190 L CA 0.136 55.028 54.840 0.087 0.000 0.805 190 L CB 0.984 43.029 42.059 -0.024 0.000 1.193 190 L HN 0.362 nan 8.230 nan 0.000 0.426 191 K N 6.329 126.824 120.400 0.158 0.000 2.263 191 K HA 0.471 4.791 4.320 0.000 0.000 0.272 191 K C -1.497 175.210 176.600 0.177 0.000 1.033 191 K CA -0.450 55.896 56.287 0.098 0.000 0.884 191 K CB 1.092 33.620 32.500 0.047 0.000 1.107 191 K HN 0.594 nan 8.250 nan 0.000 0.460 192 Y N -0.795 119.522 120.300 0.029 0.000 2.655 192 Y HA 0.543 5.093 4.550 0.000 0.000 0.336 192 Y C -1.252 174.641 175.900 -0.012 0.000 1.154 192 Y CA -1.300 56.817 58.100 0.029 0.000 1.055 192 Y CB 1.694 40.203 38.460 0.082 0.000 1.295 192 Y HN 0.480 nan 8.280 nan 0.000 0.465 193 E N 1.598 121.849 120.200 0.087 0.000 2.275 193 E HA 0.634 4.984 4.350 0.000 0.000 0.270 193 E C -2.054 174.528 176.600 -0.030 0.000 0.882 193 E CA -0.933 55.440 56.400 -0.044 0.000 0.758 193 E CB 2.648 32.319 29.700 -0.048 0.000 1.195 193 E HN 0.679 nan 8.360 nan 0.000 0.419 194 V N 3.249 123.113 119.914 -0.084 0.000 2.547 194 V HA 0.387 4.507 4.120 0.000 0.000 0.299 194 V C -0.448 175.459 176.094 -0.311 0.000 1.040 194 V CA -0.604 61.576 62.300 -0.201 0.000 0.913 194 V CB 1.648 33.395 31.823 -0.127 0.000 0.992 194 V HN 0.678 nan 8.190 nan 0.000 0.449 195 Q N 1.994 121.492 119.800 -0.502 0.000 2.304 195 Q HA 0.662 5.002 4.340 0.000 0.000 0.270 195 Q C 0.024 175.810 176.000 -0.356 0.000 1.035 195 Q CA 0.797 56.305 55.803 -0.491 0.000 0.781 195 Q CB 1.772 29.987 28.738 -0.871 0.000 1.261 195 Q HN 1.238 nan 8.270 nan 0.000 0.444 196 G N 2.852 111.525 108.800 -0.212 0.000 2.512 196 G HA2 -0.277 3.683 3.960 0.000 0.000 0.240 196 G HA3 -0.277 3.683 3.960 0.000 0.000 0.240 196 G C -0.634 174.136 174.900 -0.217 0.000 1.246 196 G CA -0.096 44.918 45.100 -0.143 0.000 0.919 196 G HN 0.596 nan 8.290 nan 0.000 0.577 197 E N 0.185 120.281 120.200 -0.173 0.000 1.972 197 E HA 0.502 4.852 4.350 0.000 0.000 0.292 197 E C -0.058 176.267 176.600 -0.457 0.000 1.193 197 E CA -0.019 56.214 56.400 -0.279 0.000 1.228 197 E CB 0.071 29.747 29.700 -0.040 0.000 1.167 197 E HN 0.681 nan 8.360 nan 0.000 0.479 198 V N 3.844 123.316 119.914 -0.737 0.000 2.656 198 V HA 0.524 4.644 4.120 0.000 0.000 0.307 198 V C -0.566 175.005 176.094 -0.871 0.000 1.051 198 V CA -0.807 61.034 62.300 -0.764 0.000 0.893 198 V CB 1.106 32.548 31.823 -0.635 0.000 0.999 198 V HN 0.283 nan 8.190 nan 0.000 0.426 199 F N 0.678 120.531 119.950 -0.161 0.000 2.579 199 F HA 0.654 5.181 4.527 0.000 0.000 0.324 199 F C 0.500 176.309 175.800 0.015 0.000 1.058 199 F CA -0.742 57.228 58.000 -0.049 0.000 0.944 199 F CB 2.219 41.188 39.000 -0.051 0.000 1.245 199 F HN 0.276 nan 8.300 nan 0.000 0.477 200 T N 3.248 117.932 114.554 0.216 0.000 2.756 200 T HA 0.486 4.836 4.350 0.000 0.000 0.290 200 T C -0.408 174.317 174.700 0.043 0.000 0.985 200 T CA -0.795 61.356 62.100 0.085 0.000 0.955 200 T CB 0.633 69.525 68.868 0.039 0.000 0.930 200 T HN 0.238 nan 8.240 nan 0.000 0.451 201 K N 2.896 123.291 120.400 -0.008 0.000 2.444 201 K HA 0.553 4.873 4.320 0.000 0.000 0.252 201 K C -2.959 173.586 176.600 -0.091 0.000 0.993 201 K CA -2.655 53.606 56.287 -0.043 0.000 0.847 201 K CB 1.393 33.868 32.500 -0.043 0.000 1.340 201 K HN 0.174 nan 8.250 nan 0.000 0.446 202 P HA 0.001 nan 4.420 nan 0.000 0.268 202 P C -0.489 176.663 177.300 -0.248 0.000 1.205 202 P CA -0.029 62.985 63.100 -0.143 0.000 0.771 202 P CB 0.293 31.922 31.700 -0.119 0.000 0.858 203 Q N 2.345 121.931 119.800 -0.356 0.000 2.392 203 Q HA 0.107 4.447 4.340 0.000 0.000 0.262 203 Q C 0.122 175.695 176.000 -0.711 0.000 1.003 203 Q CA -0.125 55.222 55.803 -0.760 0.000 0.888 203 Q CB 0.362 28.485 28.738 -1.026 0.000 1.260 203 Q HN 0.399 nan 8.270 nan 0.000 0.435 204 L N 0.292 121.002 121.223 -0.855 0.000 2.446 204 L HA 0.120 4.460 4.340 0.000 0.000 0.219 204 L C 0.267 176.967 176.870 -0.282 0.000 1.116 204 L CA -0.109 54.495 54.840 -0.394 0.000 0.844 204 L CB -0.224 41.771 42.059 -0.107 0.000 0.970 204 L HN 0.699 nan 8.230 nan 0.000 0.457 205 W N -0.558 120.642 121.300 -0.165 0.000 2.436 205 W HA 0.621 5.281 4.660 0.000 0.000 0.347 205 W C -2.410 173.979 176.519 -0.217 0.000 1.136 205 W CA -2.895 54.298 57.345 -0.254 0.000 1.286 205 W CB -1.275 27.903 29.460 -0.470 0.000 1.253 205 W HN -0.352 nan 8.180 nan 0.000 0.617 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.103 63.100 0.006 0.000 0.800 206 P CB 0.000 31.691 31.700 -0.016 0.000 0.726