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 3djc_1_L DATA FIRST_RESID 1 DATA SEQUENCE LILCIDVGNS HIYGGVFDGD EIKLRFRHTS KVSTSDELGI FLKSVLRENN DATA SEQUENCE CSPETIRKIA ICSVVPQVDY SLRSACVKYF SIDPFLLQAG VKTGLNIKYR DATA SEQUENCE NPVEVGADRI ANAIAATHSF PNQNIIVIDF GTATTFCAIS HKKAYLGGAI DATA SEQUENCE LPGLRLSADA LSKNTXXXXX VEIIKTESVV GRSTIESIQS GVYYGVLGAC DATA SEQUENCE KELIQRIHHE AFNGDQILIL ATGGFASLFD KQGLYDHLVP DLVLQGIRLA DATA SEQUENCE AMMNT 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.879 176.870 0.014 0.000 1.165 1 L CA 0.000 54.854 54.840 0.024 0.000 0.813 1 L CB 0.000 42.075 42.059 0.026 0.000 0.961 2 I N 3.328 123.919 120.570 0.036 0.000 2.378 2 I HA 0.586 4.757 4.170 0.001 0.000 0.291 2 I C -1.304 174.848 176.117 0.058 0.000 0.992 2 I CA -0.940 60.369 61.300 0.015 0.000 1.154 2 I CB 1.479 39.457 38.000 -0.037 0.000 1.315 2 I HN 0.630 nan 8.210 nan 0.000 0.448 3 L N 8.883 130.105 121.223 -0.002 0.000 2.257 3 L HA 0.479 4.820 4.340 0.001 0.000 0.290 3 L C -1.145 175.725 176.870 0.001 0.000 1.044 3 L CA 0.135 54.974 54.840 -0.002 0.000 0.810 3 L CB 0.677 42.690 42.059 -0.077 0.000 1.193 3 L HN 0.666 nan 8.230 nan 0.000 0.425 4 C N 6.159 125.472 119.300 0.022 0.000 2.303 4 C HA 0.622 5.083 4.460 0.001 0.000 0.326 4 C C 0.121 175.066 174.990 -0.076 0.000 1.285 4 C CA -0.790 58.229 59.018 0.001 0.000 1.675 4 C CB 0.166 27.942 27.740 0.061 0.000 2.289 4 C HN 0.732 nan 8.230 nan 0.000 0.512 5 I N 2.868 123.416 120.570 -0.037 0.000 2.436 5 I HA 0.319 4.490 4.170 0.001 0.000 0.289 5 I C -0.678 175.436 176.117 -0.005 0.000 1.010 5 I CA 0.095 61.377 61.300 -0.029 0.000 1.098 5 I CB 1.584 39.605 38.000 0.035 0.000 1.266 5 I HN 0.591 nan 8.210 nan 0.000 0.434 6 D N 6.296 126.699 120.400 0.006 0.000 2.440 6 D HA 0.356 4.997 4.640 0.001 0.000 0.239 6 D C -0.995 175.363 176.300 0.097 0.000 1.084 6 D CA -0.361 53.672 54.000 0.055 0.000 0.843 6 D CB 1.517 42.368 40.800 0.084 0.000 1.097 6 D HN 0.129 nan 8.370 nan 0.000 0.531 7 V N 4.181 124.139 119.914 0.073 0.000 2.389 7 V HA 0.629 4.749 4.120 0.001 0.000 0.264 7 V C 1.302 177.440 176.094 0.072 0.000 1.049 7 V CA -0.139 62.208 62.300 0.078 0.000 0.932 7 V CB 0.687 32.543 31.823 0.054 0.000 1.011 7 V HN 0.643 nan 8.190 nan 0.000 0.475 8 G N 3.168 112.021 108.800 0.087 0.000 2.642 8 G HA2 0.272 4.233 3.960 0.001 0.000 0.291 8 G HA3 0.272 4.233 3.960 0.001 0.000 0.291 8 G C 0.571 175.495 174.900 0.039 0.000 1.345 8 G CA -0.509 44.633 45.100 0.069 0.000 1.043 8 G HN 0.499 nan 8.290 nan 0.000 0.528 9 N N -0.565 118.151 118.700 0.026 0.000 2.290 9 N HA -0.088 4.652 4.740 0.001 0.000 0.179 9 N C 2.458 177.939 175.510 -0.048 0.000 1.016 9 N CA 1.629 54.679 53.050 0.000 0.000 0.871 9 N CB 0.108 38.601 38.487 0.010 0.000 0.987 9 N HN 0.470 nan 8.380 nan 0.000 0.431 10 S N -0.485 115.168 115.700 -0.078 0.000 2.444 10 S HA 0.098 4.568 4.470 0.001 0.000 0.223 10 S C 0.542 174.851 174.600 -0.486 0.000 1.054 10 S CA 0.151 58.184 58.200 -0.278 0.000 0.947 10 S CB 0.033 63.082 63.200 -0.251 0.000 0.850 10 S HN 0.175 nan 8.310 nan 0.000 0.527 11 H N 0.335 119.417 119.070 0.019 0.000 2.589 11 H HA 0.469 5.026 4.556 0.002 0.000 0.351 11 H C -1.043 174.338 175.328 0.089 0.000 1.074 11 H CA -0.795 55.272 56.048 0.032 0.000 1.203 11 H CB 1.455 31.226 29.762 0.015 0.000 1.558 11 H HN 0.223 nan 8.280 nan 0.000 0.522 12 I N 4.015 124.726 120.570 0.235 0.000 2.329 12 I HA -0.073 4.098 4.170 0.001 0.000 0.295 12 I C -0.205 176.105 176.117 0.323 0.000 1.109 12 I CA -0.110 61.338 61.300 0.247 0.000 1.297 12 I CB -0.278 37.868 38.000 0.243 0.000 1.433 12 I HN 0.355 nan 8.210 nan 0.000 0.509 13 Y N 6.291 126.650 120.300 0.097 0.000 2.304 13 Y HA 0.652 5.202 4.550 0.000 0.000 0.328 13 Y C 0.369 176.213 175.900 -0.093 0.000 1.123 13 Y CA -1.125 56.982 58.100 0.011 0.000 1.218 13 Y CB 1.405 39.861 38.460 -0.008 0.000 1.207 13 Y HN 0.469 nan 8.280 nan 0.000 0.495 14 G N 2.082 110.515 108.800 -0.611 0.000 2.667 14 G HA2 0.600 4.561 3.960 0.001 0.000 0.298 14 G HA3 0.600 4.561 3.960 0.001 0.000 0.298 14 G C -1.271 172.849 174.900 -1.300 0.000 1.377 14 G CA -0.447 44.063 45.100 -0.984 0.000 0.964 14 G HN 1.015 nan 8.290 nan 0.000 0.493 15 G N -1.532 106.772 108.800 -0.826 0.000 2.690 15 G HA2 0.703 4.664 3.960 0.001 0.000 0.293 15 G HA3 0.703 4.664 3.960 0.001 0.000 0.293 15 G C -1.690 173.045 174.900 -0.275 0.000 1.399 15 G CA -0.607 44.142 45.100 -0.586 0.000 0.890 15 G HN 1.467 nan 8.290 nan 0.000 0.485 16 V N 1.053 120.838 119.914 -0.215 0.000 2.483 16 V HA 0.733 4.854 4.120 0.001 0.000 0.297 16 V C -1.394 174.630 176.094 -0.117 0.000 1.027 16 V CA -1.003 61.264 62.300 -0.055 0.000 0.855 16 V CB 0.857 32.691 31.823 0.018 0.000 0.995 16 V HN 0.513 nan 8.190 nan 0.000 0.424 17 F N 4.492 124.398 119.950 -0.073 0.000 2.411 17 F HA 0.415 4.942 4.527 0.000 0.000 0.350 17 F C 0.722 176.494 175.800 -0.046 0.000 1.114 17 F CA -0.279 57.683 58.000 -0.063 0.000 1.135 17 F CB 1.218 40.173 39.000 -0.074 0.000 1.120 17 F HN 0.514 nan 8.300 nan 0.000 0.495 18 D N 2.973 123.426 120.400 0.089 0.000 2.563 18 D HA 0.346 4.986 4.640 0.001 0.000 0.222 18 D C 0.932 177.283 176.300 0.085 0.000 1.145 18 D CA 0.937 54.974 54.000 0.062 0.000 1.001 18 D CB -0.044 40.767 40.800 0.018 0.000 1.049 18 D HN 0.754 nan 8.370 nan 0.000 0.515 19 G N 3.943 112.801 108.800 0.098 0.000 4.766 19 G HA2 -0.431 3.529 3.960 0.001 0.000 0.314 19 G HA3 -0.431 3.529 3.960 0.001 0.000 0.314 19 G C 0.973 175.937 174.900 0.107 0.000 1.427 19 G CA 0.523 45.662 45.100 0.065 0.000 1.024 19 G HN 0.519 nan 8.290 nan 0.000 0.754 20 D N 1.609 122.084 120.400 0.125 0.000 2.379 20 D HA 0.184 4.824 4.640 0.001 0.000 0.218 20 D C 1.096 177.564 176.300 0.279 0.000 1.006 20 D CA 1.233 55.325 54.000 0.153 0.000 0.893 20 D CB 0.085 40.929 40.800 0.074 0.000 1.019 20 D HN 0.724 nan 8.370 nan 0.000 0.503 21 E N 0.398 120.697 120.200 0.165 0.000 2.212 21 E HA 0.283 4.633 4.350 0.001 0.000 0.270 21 E C -0.356 176.124 176.600 -0.200 0.000 0.956 21 E CA -0.770 55.639 56.400 0.015 0.000 0.825 21 E CB 1.932 31.625 29.700 -0.011 0.000 1.167 21 E HN 0.076 nan 8.360 nan 0.000 0.400 22 I N 2.994 123.297 120.570 -0.444 0.000 2.379 22 I HA 0.041 4.212 4.170 0.001 0.000 0.290 22 I C 1.532 177.488 176.117 -0.269 0.000 1.063 22 I CA -0.240 60.710 61.300 -0.584 0.000 1.351 22 I CB 0.821 38.423 38.000 -0.664 0.000 1.410 22 I HN 0.577 nan 8.210 nan 0.000 0.505 23 K N 6.264 126.546 120.400 -0.197 0.000 2.067 23 K HA 0.058 4.378 4.320 0.001 0.000 0.203 23 K C 0.165 176.718 176.600 -0.078 0.000 1.048 23 K CA 1.098 57.326 56.287 -0.099 0.000 0.954 23 K CB 0.296 32.762 32.500 -0.056 0.000 0.737 23 K HN 0.605 nan 8.250 nan 0.000 0.444 24 L N -0.698 120.476 121.223 -0.081 0.000 2.409 24 L HA 0.490 4.830 4.340 0.001 0.000 0.262 24 L C -1.450 175.385 176.870 -0.059 0.000 0.992 24 L CA -0.871 53.952 54.840 -0.029 0.000 0.817 24 L CB 2.092 44.172 42.059 0.036 0.000 1.350 24 L HN -0.019 nan 8.230 nan 0.000 0.411 25 R N 2.477 122.963 120.500 -0.023 0.000 2.750 25 R HA 0.873 5.214 4.340 0.001 0.000 0.281 25 R C -1.515 174.843 176.300 0.097 0.000 0.972 25 R CA -0.626 55.415 56.100 -0.099 0.000 0.912 25 R CB 1.818 32.072 30.300 -0.076 0.000 1.187 25 R HN 0.773 nan 8.270 nan 0.000 0.464 26 F N -1.510 118.496 119.950 0.095 0.000 2.662 26 F HA 0.711 5.238 4.527 0.000 0.000 0.312 26 F C -1.047 174.934 175.800 0.302 0.000 1.113 26 F CA -1.400 56.702 58.000 0.169 0.000 0.951 26 F CB 2.023 41.091 39.000 0.113 0.000 1.344 26 F HN 0.440 nan 8.300 nan 0.000 0.462 27 R N 0.722 121.580 120.500 0.598 0.000 2.673 27 R HA 0.508 4.848 4.340 0.001 0.000 0.281 27 R C -2.135 174.475 176.300 0.516 0.000 0.991 27 R CA -0.949 55.434 56.100 0.471 0.000 0.896 27 R CB 1.910 32.323 30.300 0.188 0.000 1.201 27 R HN 0.989 nan 8.270 nan 0.000 0.457 28 H N 0.047 119.276 119.070 0.265 0.000 2.768 28 H HA 0.397 4.953 4.556 0.000 0.000 0.371 28 H C -1.065 174.298 175.328 0.058 0.000 1.151 28 H CA -0.272 55.749 56.048 -0.045 0.000 1.165 28 H CB 2.059 31.594 29.762 -0.379 0.000 1.722 28 H HN 0.475 nan 8.280 nan 0.000 0.543 29 T N 2.534 116.804 114.554 -0.473 0.000 2.907 29 T HA 0.174 4.524 4.350 0.001 0.000 0.298 29 T C -0.058 174.497 174.700 -0.241 0.000 1.017 29 T CA -0.385 61.540 62.100 -0.291 0.000 1.118 29 T CB 0.496 69.182 68.868 -0.304 0.000 0.948 29 T HN 0.549 nan 8.240 nan 0.000 0.531 30 S N 4.052 119.671 115.700 -0.136 0.000 2.414 30 S HA 0.286 4.756 4.470 0.001 0.000 0.290 30 S C 0.439 174.999 174.600 -0.066 0.000 1.160 30 S CA -0.561 57.609 58.200 -0.050 0.000 1.069 30 S CB -0.245 62.936 63.200 -0.031 0.000 1.012 30 S HN 0.744 nan 8.310 nan 0.000 0.510 31 K N 0.012 120.391 120.400 -0.034 0.000 2.308 31 K HA 0.591 4.911 4.320 0.001 0.000 0.268 31 K C -1.115 175.490 176.600 0.008 0.000 0.992 31 K CA -1.017 55.251 56.287 -0.031 0.000 0.836 31 K CB 0.754 33.214 32.500 -0.068 0.000 1.507 31 K HN 0.156 nan 8.250 nan 0.000 0.394 32 V N 1.620 121.538 119.914 0.008 0.000 2.405 32 V HA 0.413 4.534 4.120 0.001 0.000 0.264 32 V C -1.363 174.752 176.094 0.035 0.000 1.048 32 V CA 0.436 62.750 62.300 0.024 0.000 0.966 32 V CB 0.200 32.034 31.823 0.019 0.000 1.015 32 V HN 0.733 nan 8.190 nan 0.000 0.477 33 S N 4.220 119.948 115.700 0.047 0.000 2.546 33 S HA 0.580 5.050 4.470 0.001 0.000 0.272 33 S C -0.158 174.469 174.600 0.046 0.000 1.140 33 S CA -0.366 57.864 58.200 0.049 0.000 0.920 33 S CB 2.106 65.345 63.200 0.065 0.000 1.083 33 S HN 1.054 nan 8.310 nan 0.000 0.476 34 T N -0.729 113.850 114.554 0.041 0.000 2.810 34 T HA 0.380 4.730 4.350 0.001 0.000 0.277 34 T C 1.642 176.358 174.700 0.026 0.000 0.973 34 T CA 0.038 62.164 62.100 0.045 0.000 0.949 34 T CB 0.688 69.589 68.868 0.054 0.000 1.075 34 T HN 0.600 nan 8.240 nan 0.000 0.537 35 S N -0.309 115.406 115.700 0.025 0.000 2.423 35 S HA -0.136 4.334 4.470 0.001 0.000 0.231 35 S C 1.292 175.954 174.600 0.103 0.000 1.014 35 S CA 1.055 59.278 58.200 0.037 0.000 0.965 35 S CB -0.691 62.515 63.200 0.010 0.000 0.785 35 S HN 0.722 nan 8.310 nan 0.000 0.495 36 D N 1.617 122.088 120.400 0.118 0.000 2.162 36 D HA -0.029 4.612 4.640 0.001 0.000 0.203 36 D C 2.000 178.256 176.300 -0.073 0.000 0.967 36 D CA 1.120 55.192 54.000 0.120 0.000 0.840 36 D CB -0.183 40.715 40.800 0.163 0.000 0.972 36 D HN 0.659 nan 8.370 nan 0.000 0.482 37 E N 0.754 120.938 120.200 -0.028 0.000 2.047 37 E HA -0.097 4.254 4.350 0.001 0.000 0.191 37 E C 2.434 178.990 176.600 -0.072 0.000 0.987 37 E CA 0.478 56.858 56.400 -0.033 0.000 0.799 37 E CB -0.046 29.660 29.700 0.010 0.000 0.752 37 E HN 0.215 nan 8.360 nan 0.000 0.449 38 L N 0.436 121.611 121.223 -0.080 0.000 2.017 38 L HA -0.105 4.236 4.340 0.001 0.000 0.208 38 L C 2.602 179.403 176.870 -0.115 0.000 1.073 38 L CA 1.306 56.091 54.840 -0.092 0.000 0.745 38 L CB -0.607 41.424 42.059 -0.046 0.000 0.894 38 L HN 0.237 nan 8.230 nan 0.000 0.432 39 G N -0.219 108.406 108.800 -0.292 0.000 2.422 39 G HA2 -0.182 3.778 3.960 0.001 0.000 0.218 39 G HA3 -0.182 3.778 3.960 0.001 0.000 0.218 39 G C 1.605 176.082 174.900 -0.705 0.000 1.140 39 G CA 0.489 45.214 45.100 -0.625 0.000 0.775 39 G HN 0.264 nan 8.290 nan 0.000 0.545 40 I N -0.521 119.708 120.570 -0.567 0.000 2.233 40 I HA -0.041 4.129 4.170 0.001 0.000 0.243 40 I C 2.358 178.374 176.117 -0.169 0.000 1.093 40 I CA 0.695 61.800 61.300 -0.326 0.000 1.380 40 I CB -0.188 37.698 38.000 -0.190 0.000 1.067 40 I HN 0.196 nan 8.210 nan 0.000 0.413 41 F N 1.479 121.287 119.950 -0.238 0.000 2.069 41 F HA -0.257 4.271 4.527 0.002 0.000 0.298 41 F C 2.224 177.871 175.800 -0.254 0.000 1.113 41 F CA 1.771 59.638 58.000 -0.221 0.000 1.214 41 F CB -0.316 38.517 39.000 -0.278 0.000 0.978 41 F HN -0.112 nan 8.300 nan 0.000 0.474 42 L N 0.059 121.162 121.223 -0.200 0.000 2.017 42 L HA -0.247 4.094 4.340 0.001 0.000 0.208 42 L C 2.504 179.311 176.870 -0.105 0.000 1.073 42 L CA 1.732 56.463 54.840 -0.182 0.000 0.745 42 L CB -0.611 41.539 42.059 0.152 0.000 0.894 42 L HN 0.123 nan 8.230 nan 0.000 0.432 43 K N -1.156 119.180 120.400 -0.107 0.000 2.155 43 K HA -0.120 4.200 4.320 0.001 0.000 0.203 43 K C 2.361 178.858 176.600 -0.173 0.000 1.052 43 K CA 1.246 57.459 56.287 -0.124 0.000 0.948 43 K CB -0.025 32.318 32.500 -0.262 0.000 0.728 43 K HN 0.093 nan 8.250 nan 0.000 0.448 44 S N 0.467 116.017 115.700 -0.250 0.000 2.377 44 S HA -0.062 4.409 4.470 0.001 0.000 0.223 44 S C 1.868 176.279 174.600 -0.315 0.000 1.030 44 S CA 0.576 58.633 58.200 -0.238 0.000 0.970 44 S CB -0.013 63.066 63.200 -0.202 0.000 0.830 44 S HN 0.137 nan 8.310 nan 0.000 0.473 45 V N 1.711 121.289 119.914 -0.559 0.000 2.759 45 V HA -0.013 4.107 4.120 0.001 0.000 0.256 45 V C 1.862 177.695 176.094 -0.436 0.000 1.080 45 V CA 1.408 63.309 62.300 -0.666 0.000 1.101 45 V CB -0.372 30.642 31.823 -1.348 0.000 0.698 45 V HN 0.483 nan 8.190 nan 0.000 0.477 46 L N -0.688 120.339 121.223 -0.327 0.000 2.068 46 L HA -0.023 4.317 4.340 0.001 0.000 0.204 46 L C 2.671 179.486 176.870 -0.092 0.000 1.076 46 L CA 1.680 56.435 54.840 -0.142 0.000 0.753 46 L CB -0.665 41.367 42.059 -0.046 0.000 0.910 46 L HN 0.168 nan 8.230 nan 0.000 0.439 47 R N 0.347 120.788 120.500 -0.098 0.000 2.096 47 R HA -0.149 4.191 4.340 0.001 0.000 0.235 47 R C 1.980 178.240 176.300 -0.065 0.000 1.127 47 R CA 1.291 57.350 56.100 -0.068 0.000 0.968 47 R CB 0.039 30.297 30.300 -0.071 0.000 0.861 47 R HN 0.344 nan 8.270 nan 0.000 0.440 48 E N -0.132 120.014 120.200 -0.090 0.000 2.427 48 E HA -0.069 4.282 4.350 0.001 0.000 0.196 48 E C 0.415 176.984 176.600 -0.051 0.000 1.028 48 E CA 0.403 56.762 56.400 -0.069 0.000 0.864 48 E CB 0.061 29.712 29.700 -0.081 0.000 0.813 48 E HN 0.344 nan 8.360 nan 0.000 0.514 49 N N 1.073 119.742 118.700 -0.053 0.000 2.321 49 N HA 0.041 4.781 4.740 0.001 0.000 0.242 49 N C -0.844 174.657 175.510 -0.016 0.000 1.141 49 N CA -0.039 52.995 53.050 -0.027 0.000 0.864 49 N CB 0.198 38.674 38.487 -0.017 0.000 1.100 49 N HN 0.121 nan 8.380 nan 0.000 0.510 50 N N 0.087 118.775 118.700 -0.019 0.000 2.727 50 N HA -0.189 4.552 4.740 0.001 0.000 0.251 50 N C -1.002 174.504 175.510 -0.007 0.000 1.040 50 N CA 0.314 53.357 53.050 -0.012 0.000 0.712 50 N CB -1.499 36.983 38.487 -0.008 0.000 0.912 50 N HN 0.276 nan 8.380 nan 0.000 0.545 51 C N 0.933 120.228 119.300 -0.008 0.000 2.892 51 C HA 0.498 4.958 4.460 0.001 0.000 0.360 51 C C 0.315 175.310 174.990 0.008 0.000 1.054 51 C CA -0.688 58.333 59.018 0.004 0.000 1.326 51 C CB 0.731 28.477 27.740 0.010 0.000 1.806 51 C HN 0.491 nan 8.230 nan 0.000 0.490 52 S N 5.637 121.345 115.700 0.015 0.000 2.516 52 S HA 0.293 4.763 4.470 0.001 0.000 0.282 52 S C -1.217 173.418 174.600 0.058 0.000 1.286 52 S CA -0.501 57.712 58.200 0.022 0.000 1.066 52 S CB 0.969 64.179 63.200 0.017 0.000 0.884 52 S HN 0.745 nan 8.310 nan 0.000 0.491 53 P HA -0.029 nan 4.420 nan 0.000 0.226 53 P C 0.382 177.833 177.300 0.251 0.000 1.146 53 P CA 0.824 64.055 63.100 0.219 0.000 0.773 53 P CB 0.139 31.925 31.700 0.145 0.000 0.772 54 E N -1.931 118.345 120.200 0.126 0.000 2.442 54 E HA -0.014 4.336 4.350 0.001 0.000 0.195 54 E C 1.531 178.185 176.600 0.089 0.000 1.030 54 E CA 0.767 57.231 56.400 0.107 0.000 0.869 54 E CB -0.932 28.799 29.700 0.051 0.000 0.857 54 E HN 0.212 nan 8.360 nan 0.000 0.505 55 T N 0.828 115.429 114.554 0.077 0.000 2.995 55 T HA 0.020 4.370 4.350 0.001 0.000 0.269 55 T C 0.783 175.515 174.700 0.053 0.000 1.091 55 T CA 0.300 62.432 62.100 0.053 0.000 1.128 55 T CB 0.051 68.942 68.868 0.039 0.000 0.891 55 T HN 0.024 nan 8.240 nan 0.000 0.492 56 I N 2.449 123.062 120.570 0.073 0.000 2.505 56 I HA 0.231 4.402 4.170 0.001 0.000 0.287 56 I C 1.157 177.294 176.117 0.033 0.000 1.104 56 I CA 0.276 61.593 61.300 0.028 0.000 1.387 56 I CB 0.676 38.649 38.000 -0.044 0.000 1.404 56 I HN 0.024 nan 8.210 nan 0.000 0.528 57 R N 4.014 124.519 120.500 0.008 0.000 2.287 57 R HA 0.246 4.587 4.340 0.001 0.000 0.197 57 R C 0.117 176.413 176.300 -0.007 0.000 0.900 57 R CA 0.634 56.742 56.100 0.012 0.000 1.052 57 R CB 0.610 30.916 30.300 0.010 0.000 1.117 57 R HN 0.476 nan 8.270 nan 0.000 0.568 58 K N 0.230 120.612 120.400 -0.029 0.000 2.371 58 K HA 0.473 4.793 4.320 0.001 0.000 0.251 58 K C -1.153 175.411 176.600 -0.060 0.000 0.934 58 K CA -0.628 55.637 56.287 -0.037 0.000 0.798 58 K CB 2.563 35.037 32.500 -0.043 0.000 1.204 58 K HN -0.092 nan 8.250 nan 0.000 0.427 59 I N 1.651 122.195 120.570 -0.044 0.000 2.533 59 I HA 0.440 4.610 4.170 0.001 0.000 0.290 59 I C -0.910 175.225 176.117 0.030 0.000 1.056 59 I CA -0.746 60.525 61.300 -0.049 0.000 1.057 59 I CB 2.133 40.070 38.000 -0.105 0.000 1.240 59 I HN 0.598 nan 8.210 nan 0.000 0.423 60 A N 7.466 130.315 122.820 0.049 0.000 2.359 60 A HA 0.867 5.187 4.320 0.001 0.000 0.303 60 A C -0.969 176.667 177.584 0.088 0.000 1.066 60 A CA -0.390 51.740 52.037 0.155 0.000 0.730 60 A CB 1.012 20.137 19.000 0.209 0.000 1.211 60 A HN 0.655 nan 8.150 nan 0.000 0.439 61 I N 2.285 122.880 120.570 0.042 0.000 2.418 61 I HA 0.350 4.520 4.170 0.001 0.000 0.287 61 I C -0.202 175.879 176.117 -0.059 0.000 1.008 61 I CA -0.512 60.779 61.300 -0.015 0.000 1.104 61 I CB 1.688 39.671 38.000 -0.029 0.000 1.264 61 I HN 0.747 nan 8.210 nan 0.000 0.438 62 C N 6.094 125.381 119.300 -0.022 0.000 2.329 62 C HA 0.862 5.323 4.460 0.001 0.000 0.329 62 C C 0.236 175.216 174.990 -0.016 0.000 1.275 62 C CA -0.184 58.815 59.018 -0.031 0.000 1.726 62 C CB 0.151 27.890 27.740 -0.003 0.000 2.291 62 C HN 0.856 nan 8.230 nan 0.000 0.514 63 S N 3.837 119.520 115.700 -0.029 0.000 2.541 63 S HA 0.604 5.074 4.470 0.001 0.000 0.280 63 S C -0.509 174.085 174.600 -0.011 0.000 1.112 63 S CA -0.532 57.663 58.200 -0.009 0.000 0.925 63 S CB 1.675 64.869 63.200 -0.010 0.000 1.067 63 S HN 1.183 nan 8.310 nan 0.000 0.479 64 V N 2.068 121.985 119.914 0.005 0.000 3.635 64 V HA 0.329 4.450 4.120 0.001 0.000 0.266 64 V C -0.448 175.653 176.094 0.010 0.000 1.316 64 V CA 0.384 62.686 62.300 0.004 0.000 1.060 64 V CB 0.698 32.528 31.823 0.011 0.000 0.820 64 V HN 0.793 nan 8.190 nan 0.000 0.447 65 V N 2.752 122.675 119.914 0.016 0.000 2.328 65 V HA 0.354 4.475 4.120 0.001 0.000 0.278 65 V C -1.547 174.559 176.094 0.021 0.000 1.021 65 V CA -1.068 61.243 62.300 0.019 0.000 0.838 65 V CB 1.188 33.025 31.823 0.023 0.000 0.999 65 V HN 0.304 nan 8.190 nan 0.000 0.447 66 P HA -0.038 nan 4.420 nan 0.000 0.225 66 P C 1.219 178.542 177.300 0.038 0.000 1.156 66 P CA 0.705 63.819 63.100 0.023 0.000 0.787 66 P CB 0.323 32.032 31.700 0.015 0.000 0.802 67 Q N -0.581 119.240 119.800 0.036 0.000 2.482 67 Q HA 0.025 4.365 4.340 0.001 0.000 0.209 67 Q C 1.065 177.101 176.000 0.060 0.000 0.961 67 Q CA 0.713 56.544 55.803 0.045 0.000 0.945 67 Q CB 0.076 28.834 28.738 0.033 0.000 1.012 67 Q HN 0.201 nan 8.270 nan 0.000 0.515 68 V N -0.799 119.149 119.914 0.057 0.000 3.621 68 V HA -0.032 4.088 4.120 0.001 0.000 0.263 68 V C 1.016 177.149 176.094 0.065 0.000 1.272 68 V CA 0.417 62.753 62.300 0.061 0.000 1.080 68 V CB 0.306 32.161 31.823 0.053 0.000 0.816 68 V HN 0.095 nan 8.190 nan 0.000 0.451 69 D N 0.241 120.683 120.400 0.070 0.000 2.178 69 D HA -0.173 4.468 4.640 0.001 0.000 0.201 69 D C 1.808 178.167 176.300 0.098 0.000 0.980 69 D CA 1.417 55.455 54.000 0.065 0.000 0.842 69 D CB -0.072 40.757 40.800 0.049 0.000 0.948 69 D HN 0.574 nan 8.370 nan 0.000 0.472 70 Y N 1.571 121.879 120.300 0.014 0.000 2.206 70 Y HA -0.148 4.403 4.550 0.002 0.000 0.292 70 Y C 2.361 178.281 175.900 0.032 0.000 1.123 70 Y CA 1.882 59.993 58.100 0.018 0.000 1.142 70 Y CB -0.446 38.024 38.460 0.016 0.000 1.006 70 Y HN -0.024 nan 8.280 nan 0.000 0.518 71 S N -0.320 115.297 115.700 -0.138 0.000 2.453 71 S HA -0.134 4.336 4.470 0.001 0.000 0.231 71 S C 1.870 176.402 174.600 -0.113 0.000 1.005 71 S CA 1.109 59.185 58.200 -0.206 0.000 0.949 71 S CB -0.791 62.395 63.200 -0.024 0.000 0.774 71 S HN 0.423 nan 8.310 nan 0.000 0.510 72 L N 1.440 122.635 121.223 -0.047 0.000 2.179 72 L HA 0.244 4.584 4.340 0.001 0.000 0.208 72 L C 2.741 179.605 176.870 -0.010 0.000 1.096 72 L CA 1.146 55.982 54.840 -0.006 0.000 0.779 72 L CB -0.492 41.579 42.059 0.020 0.000 0.922 72 L HN 0.171 nan 8.230 nan 0.000 0.443 73 R N -1.020 119.454 120.500 -0.043 0.000 2.066 73 R HA -0.110 4.231 4.340 0.001 0.000 0.232 73 R C 2.370 178.638 176.300 -0.054 0.000 1.131 73 R CA 1.610 57.688 56.100 -0.036 0.000 0.955 73 R CB -0.655 29.628 30.300 -0.029 0.000 0.851 73 R HN 0.393 nan 8.270 nan 0.000 0.432 74 S N -0.057 115.540 115.700 -0.171 0.000 2.447 74 S HA -0.012 4.458 4.470 0.001 0.000 0.233 74 S C 1.792 176.379 174.600 -0.021 0.000 1.006 74 S CA 0.920 59.014 58.200 -0.176 0.000 0.957 74 S CB -0.029 62.903 63.200 -0.447 0.000 0.773 74 S HN 0.463 nan 8.310 nan 0.000 0.507 75 A N 0.105 122.948 122.820 0.040 0.000 1.930 75 A HA -0.072 4.248 4.320 0.001 0.000 0.217 75 A C 2.385 180.154 177.584 0.308 0.000 1.175 75 A CA 1.482 53.638 52.037 0.198 0.000 0.627 75 A CB -1.194 17.876 19.000 0.118 0.000 0.815 75 A HN 0.710 nan 8.150 nan 0.000 0.443 76 C N -0.768 118.668 119.300 0.227 0.000 2.457 76 C HA -0.006 4.455 4.460 0.001 0.000 0.278 76 C C 2.772 177.911 174.990 0.247 0.000 1.309 76 C CA 0.938 60.137 59.018 0.301 0.000 1.735 76 C CB -1.138 26.684 27.740 0.138 0.000 1.992 76 C HN 0.645 nan 8.230 nan 0.000 0.493 77 V N -0.275 119.715 119.914 0.127 0.000 2.719 77 V HA -0.049 4.072 4.120 0.001 0.000 0.252 77 V C 2.142 178.250 176.094 0.022 0.000 1.065 77 V CA 2.003 64.344 62.300 0.069 0.000 1.086 77 V CB -0.664 31.176 31.823 0.030 0.000 0.700 77 V HN 0.565 nan 8.190 nan 0.000 0.467 78 K N -1.158 119.241 120.400 -0.002 0.000 2.202 78 K HA 0.098 4.418 4.320 0.001 0.000 0.201 78 K C 1.795 178.187 176.600 -0.345 0.000 1.051 78 K CA 0.989 57.162 56.287 -0.191 0.000 0.977 78 K CB -0.001 32.341 32.500 -0.263 0.000 0.792 78 K HN 0.554 nan 8.250 nan 0.000 0.469 79 Y N -1.690 118.566 120.300 -0.072 0.000 2.458 79 Y HA 0.176 4.726 4.550 -0.000 0.000 0.254 79 Y C 0.678 176.253 175.900 -0.543 0.000 1.120 79 Y CA 0.134 58.061 58.100 -0.288 0.000 1.282 79 Y CB 0.692 38.947 38.460 -0.342 0.000 1.109 79 Y HN -0.017 nan 8.280 nan 0.000 0.526 80 F N -2.521 117.483 119.950 0.091 0.000 2.880 80 F HA 0.177 4.704 4.527 -0.000 0.000 0.346 80 F C 1.116 176.929 175.800 0.022 0.000 1.054 80 F CA -0.047 57.985 58.000 0.054 0.000 1.151 80 F CB 0.384 39.418 39.000 0.057 0.000 1.066 80 F HN -0.336 nan 8.300 nan 0.000 0.566 81 S N 1.307 117.098 115.700 0.151 0.000 3.635 81 S HA -0.215 4.255 4.470 0.001 0.000 0.328 81 S C -0.104 174.553 174.600 0.097 0.000 1.135 81 S CA 0.394 58.645 58.200 0.084 0.000 0.942 81 S CB -2.083 61.142 63.200 0.043 0.000 0.930 81 S HN 0.308 nan 8.310 nan 0.000 0.512 82 I N 1.426 122.075 120.570 0.132 0.000 2.406 82 I HA 0.296 4.466 4.170 0.001 0.000 0.290 82 I C -0.006 176.154 176.117 0.071 0.000 0.999 82 I CA -0.560 60.794 61.300 0.090 0.000 1.124 82 I CB 1.310 39.356 38.000 0.076 0.000 1.289 82 I HN -0.001 nan 8.210 nan 0.000 0.441 83 D N 8.953 129.385 120.400 0.052 0.000 2.339 83 D HA 0.237 4.877 4.640 0.001 0.000 0.241 83 D C -2.165 174.164 176.300 0.048 0.000 1.183 83 D CA -1.300 52.727 54.000 0.045 0.000 0.859 83 D CB 1.140 41.963 40.800 0.039 0.000 1.067 83 D HN 0.202 nan 8.370 nan 0.000 0.484 84 P HA 0.140 nan 4.420 nan 0.000 0.274 84 P C -0.335 177.012 177.300 0.078 0.000 1.237 84 P CA -0.600 62.530 63.100 0.049 0.000 0.793 84 P CB 0.519 32.231 31.700 0.020 0.000 0.977 85 F N 2.965 122.897 119.950 -0.031 0.000 2.472 85 F HA 0.220 4.748 4.527 0.002 0.000 0.364 85 F C -0.650 175.132 175.800 -0.029 0.000 1.090 85 F CA -0.435 57.545 58.000 -0.033 0.000 1.188 85 F CB 0.149 39.120 39.000 -0.048 0.000 1.105 85 F HN -0.008 nan 8.300 nan 0.000 0.536 86 L N 8.467 129.235 121.223 -0.759 0.000 2.277 86 L HA 0.249 4.590 4.340 0.001 0.000 0.284 86 L C -0.512 175.760 176.870 -0.996 0.000 1.028 86 L CA -0.886 53.549 54.840 -0.675 0.000 0.835 86 L CB 0.558 42.431 42.059 -0.311 0.000 1.215 86 L HN 0.626 nan 8.230 nan 0.000 0.425 87 L N 5.083 125.750 121.223 -0.927 0.000 2.623 87 L HA 0.127 4.467 4.340 0.001 0.000 0.281 87 L C 0.350 177.060 176.870 -0.267 0.000 1.150 87 L CA 1.096 55.638 54.840 -0.496 0.000 0.965 87 L CB -0.185 41.774 42.059 -0.167 0.000 1.303 87 L HN 0.728 nan 8.230 nan 0.000 0.467 88 Q N 2.976 122.643 119.800 -0.222 0.000 3.093 88 Q HA 0.726 5.066 4.340 0.001 0.000 0.324 88 Q C -0.845 175.101 176.000 -0.091 0.000 0.944 88 Q CA -0.654 55.066 55.803 -0.139 0.000 0.741 88 Q CB 0.919 29.576 28.738 -0.134 0.000 2.994 88 Q HN 0.631 nan 8.270 nan 0.000 0.323 89 A N -0.083 122.697 122.820 -0.068 0.000 2.269 89 A HA 0.572 4.893 4.320 0.001 0.000 0.302 89 A C 0.560 178.125 177.584 -0.032 0.000 1.266 89 A CA 0.692 52.703 52.037 -0.044 0.000 0.894 89 A CB -0.411 18.569 19.000 -0.033 0.000 1.147 89 A HN 0.826 nan 8.150 nan 0.000 0.537 90 G N 1.286 110.073 108.800 -0.022 0.000 2.278 90 G HA2 -0.104 3.856 3.960 0.001 0.000 0.210 90 G HA3 -0.104 3.856 3.960 0.001 0.000 0.210 90 G C 0.581 175.486 174.900 0.008 0.000 1.000 90 G CA 0.321 45.418 45.100 -0.006 0.000 0.635 90 G HN 2.128 nan 8.290 nan 0.000 0.495 91 V N -0.657 119.265 119.914 0.014 0.000 3.237 91 V HA 0.543 4.663 4.120 0.001 0.000 0.305 91 V C 0.996 177.125 176.094 0.059 0.000 1.096 91 V CA 0.039 62.377 62.300 0.063 0.000 1.130 91 V CB 1.133 33.031 31.823 0.125 0.000 1.048 91 V HN 0.399 nan 8.190 nan 0.000 0.484 92 K N 1.825 122.267 120.400 0.070 0.000 2.294 92 K HA 0.131 4.451 4.320 0.001 0.000 0.288 92 K C 1.193 177.812 176.600 0.032 0.000 1.072 92 K CA 0.578 56.886 56.287 0.035 0.000 0.960 92 K CB 0.454 32.963 32.500 0.015 0.000 1.043 92 K HN 1.113 nan 8.250 nan 0.000 0.455 93 T N 0.453 115.018 114.554 0.018 0.000 3.010 93 T HA 0.127 4.478 4.350 0.001 0.000 0.252 93 T C 1.285 175.984 174.700 -0.001 0.000 1.047 93 T CA 0.687 62.790 62.100 0.005 0.000 1.140 93 T CB 0.000 68.859 68.868 -0.016 0.000 0.885 93 T HN 0.711 nan 8.240 nan 0.000 0.464 94 G N 1.262 110.065 108.800 0.004 0.000 2.132 94 G HA2 -0.078 3.883 3.960 0.001 0.000 0.234 94 G HA3 -0.078 3.883 3.960 0.001 0.000 0.234 94 G C -0.254 174.656 174.900 0.017 0.000 0.989 94 G CA 0.231 45.336 45.100 0.009 0.000 0.676 94 G HN 0.920 nan 8.290 nan 0.000 0.522 95 L N -2.576 118.657 121.223 0.017 0.000 2.341 95 L HA 0.818 5.159 4.340 0.001 0.000 0.254 95 L C -0.313 176.579 176.870 0.037 0.000 1.040 95 L CA -1.680 53.179 54.840 0.032 0.000 0.837 95 L CB 1.138 43.224 42.059 0.045 0.000 1.425 95 L HN -0.042 nan 8.230 nan 0.000 0.414 96 N N 0.880 119.615 118.700 0.058 0.000 2.485 96 N HA 0.479 5.220 4.740 0.001 0.000 0.243 96 N C -1.203 174.374 175.510 0.112 0.000 0.987 96 N CA -0.248 52.840 53.050 0.064 0.000 0.940 96 N CB 0.481 38.996 38.487 0.047 0.000 1.122 96 N HN 0.641 nan 8.380 nan 0.000 0.509 97 I N 3.012 123.645 120.570 0.106 0.000 2.352 97 I HA 0.113 4.283 4.170 0.001 0.000 0.290 97 I C 0.932 177.158 176.117 0.182 0.000 1.036 97 I CA -0.212 61.192 61.300 0.172 0.000 1.336 97 I CB 0.859 38.909 38.000 0.084 0.000 1.407 97 I HN 0.228 nan 8.210 nan 0.000 0.497 98 K N 4.995 125.538 120.400 0.238 0.000 2.493 98 K HA 0.219 4.540 4.320 0.001 0.000 0.207 98 K C -0.553 176.185 176.600 0.230 0.000 1.033 98 K CA -0.157 56.231 56.287 0.167 0.000 1.161 98 K CB -0.088 32.458 32.500 0.076 0.000 0.873 98 K HN 0.305 nan 8.250 nan 0.000 0.491 99 Y N 0.598 120.946 120.300 0.080 0.000 2.281 99 Y HA 0.139 4.689 4.550 0.000 0.000 0.337 99 Y C 1.943 177.865 175.900 0.037 0.000 1.304 99 Y CA -0.731 57.407 58.100 0.064 0.000 1.465 99 Y CB 0.610 39.133 38.460 0.105 0.000 1.350 99 Y HN -0.077 nan 8.280 nan 0.000 0.575 100 R N 0.834 121.389 120.500 0.092 0.000 2.070 100 R HA -0.141 4.200 4.340 0.001 0.000 0.227 100 R C -0.085 176.278 176.300 0.105 0.000 1.147 100 R CA 1.431 57.566 56.100 0.058 0.000 0.924 100 R CB -0.426 29.876 30.300 0.003 0.000 0.827 100 R HN 0.642 nan 8.270 nan 0.000 0.431 101 N N 0.742 119.529 118.700 0.144 0.000 2.439 101 N HA 0.161 4.901 4.740 0.001 0.000 0.249 101 N C -2.152 173.459 175.510 0.169 0.000 1.003 101 N CA -2.111 51.016 53.050 0.129 0.000 0.942 101 N CB 1.736 40.283 38.487 0.100 0.000 1.115 101 N HN -0.001 nan 8.380 nan 0.000 0.505 102 P HA -0.099 nan 4.420 nan 0.000 0.223 102 P C 1.098 178.389 177.300 -0.015 0.000 1.151 102 P CA 0.657 63.790 63.100 0.055 0.000 0.787 102 P CB 0.238 31.961 31.700 0.039 0.000 0.788 103 V N -3.558 116.359 119.914 0.005 0.000 3.541 103 V HA 0.086 4.206 4.120 0.001 0.000 0.267 103 V C 1.763 177.848 176.094 -0.015 0.000 1.213 103 V CA 0.866 63.154 62.300 -0.019 0.000 1.149 103 V CB -1.113 30.705 31.823 -0.008 0.000 0.822 103 V HN -0.006 nan 8.190 nan 0.000 0.462 104 E N 0.909 121.125 120.200 0.027 0.000 2.208 104 E HA 0.030 4.380 4.350 0.001 0.000 0.193 104 E C 0.652 177.248 176.600 -0.007 0.000 0.988 104 E CA 0.493 56.929 56.400 0.061 0.000 0.828 104 E CB 0.161 29.967 29.700 0.177 0.000 0.763 104 E HN 0.586 nan 8.360 nan 0.000 0.478 105 V N 1.868 121.678 119.914 -0.172 0.000 2.599 105 V HA 0.028 4.148 4.120 0.001 0.000 0.300 105 V C 0.956 176.938 176.094 -0.186 0.000 1.034 105 V CA 0.248 62.352 62.300 -0.327 0.000 1.115 105 V CB 0.670 32.164 31.823 -0.547 0.000 0.934 105 V HN 0.141 nan 8.190 nan 0.000 0.485 106 G N 3.041 111.758 108.800 -0.138 0.000 2.569 106 G HA2 0.404 4.365 3.960 0.001 0.000 0.249 106 G HA3 0.404 4.365 3.960 0.001 0.000 0.249 106 G C 0.988 175.817 174.900 -0.119 0.000 1.216 106 G CA 0.004 45.050 45.100 -0.089 0.000 0.845 106 G HN 1.079 nan 8.290 nan 0.000 0.568 107 A N 0.760 123.530 122.820 -0.083 0.000 2.015 107 A HA -0.039 4.282 4.320 0.001 0.000 0.219 107 A C 1.979 179.525 177.584 -0.065 0.000 1.163 107 A CA 2.034 54.022 52.037 -0.082 0.000 0.646 107 A CB -0.287 18.673 19.000 -0.066 0.000 0.806 107 A HN 0.658 nan 8.150 nan 0.000 0.448 108 D N -0.260 120.114 120.400 -0.043 0.000 2.183 108 D HA -0.146 4.494 4.640 0.001 0.000 0.203 108 D C 1.775 178.054 176.300 -0.035 0.000 0.969 108 D CA 0.772 54.762 54.000 -0.018 0.000 0.842 108 D CB -0.467 40.339 40.800 0.010 0.000 0.957 108 D HN 0.268 nan 8.370 nan 0.000 0.484 109 R N 0.245 120.700 120.500 -0.075 0.000 2.115 109 R HA 0.137 4.477 4.340 0.001 0.000 0.226 109 R C 2.493 178.666 176.300 -0.212 0.000 1.100 109 R CA 0.282 56.317 56.100 -0.107 0.000 0.980 109 R CB -0.564 29.659 30.300 -0.128 0.000 0.875 109 R HN 0.361 nan 8.270 nan 0.000 0.445 110 I N 0.615 121.041 120.570 -0.240 0.000 2.233 110 I HA -0.176 3.994 4.170 0.001 0.000 0.243 110 I C 2.488 178.544 176.117 -0.101 0.000 1.093 110 I CA 1.156 62.321 61.300 -0.226 0.000 1.380 110 I CB -0.432 37.449 38.000 -0.198 0.000 1.067 110 I HN 0.055 nan 8.210 nan 0.000 0.413 111 A N 0.834 123.619 122.820 -0.059 0.000 1.933 111 A HA -0.225 4.095 4.320 0.001 0.000 0.218 111 A C 2.051 179.636 177.584 0.001 0.000 1.175 111 A CA 1.942 53.968 52.037 -0.018 0.000 0.628 111 A CB -0.655 18.345 19.000 -0.000 0.000 0.814 111 A HN 0.393 nan 8.150 nan 0.000 0.444 112 N N 0.229 118.934 118.700 0.008 0.000 2.142 112 N HA -0.059 4.682 4.740 0.001 0.000 0.186 112 N C 1.846 177.393 175.510 0.062 0.000 1.023 112 N CA 1.531 54.606 53.050 0.042 0.000 0.852 112 N CB -0.506 38.008 38.487 0.045 0.000 0.998 112 N HN 0.444 nan 8.380 nan 0.000 0.424 113 A N 0.646 123.493 122.820 0.046 0.000 1.969 113 A HA -0.002 4.319 4.320 0.001 0.000 0.218 113 A C 2.314 179.942 177.584 0.073 0.000 1.169 113 A CA 0.679 52.767 52.037 0.085 0.000 0.635 113 A CB -0.480 18.565 19.000 0.075 0.000 0.810 113 A HN 0.214 nan 8.150 nan 0.000 0.445 114 I N -0.417 120.172 120.570 0.031 0.000 2.202 114 I HA -0.256 3.915 4.170 0.001 0.000 0.242 114 I C 2.972 179.116 176.117 0.046 0.000 1.091 114 I CA 1.126 62.441 61.300 0.024 0.000 1.368 114 I CB -0.285 37.706 38.000 -0.015 0.000 1.058 114 I HN 0.354 nan 8.210 nan 0.000 0.410 115 A N 0.517 123.360 122.820 0.038 0.000 1.898 115 A HA -0.088 4.233 4.320 0.001 0.000 0.216 115 A C 2.492 180.152 177.584 0.126 0.000 1.181 115 A CA 1.631 53.698 52.037 0.050 0.000 0.620 115 A CB -0.759 18.262 19.000 0.036 0.000 0.819 115 A HN 0.427 nan 8.150 nan 0.000 0.442 116 A N -0.156 122.757 122.820 0.155 0.000 1.930 116 A HA -0.074 4.246 4.320 0.001 0.000 0.217 116 A C 2.359 180.099 177.584 0.260 0.000 1.175 116 A CA 2.317 54.501 52.037 0.245 0.000 0.627 116 A CB -1.276 17.853 19.000 0.215 0.000 0.815 116 A HN 0.721 nan 8.150 nan 0.000 0.443 117 T N -3.462 111.201 114.554 0.183 0.000 2.995 117 T HA -0.102 4.249 4.350 0.001 0.000 0.269 117 T C 1.680 176.448 174.700 0.114 0.000 1.091 117 T CA 1.561 63.753 62.100 0.154 0.000 1.128 117 T CB -0.428 68.514 68.868 0.124 0.000 0.891 117 T HN 0.684 nan 8.240 nan 0.000 0.492 118 H N 1.148 120.218 119.070 0.000 0.000 2.343 118 H HA 0.219 4.776 4.556 0.001 0.000 0.303 118 H C 2.356 177.598 175.328 -0.145 0.000 1.068 118 H CA 1.627 57.640 56.048 -0.059 0.000 1.359 118 H CB -0.277 29.444 29.762 -0.068 0.000 1.402 118 H HN 0.270 nan 8.280 nan 0.000 0.515 119 S N -0.721 114.860 115.700 -0.198 0.000 2.453 119 S HA 0.044 4.515 4.470 0.001 0.000 0.231 119 S C -0.557 173.461 174.600 -0.971 0.000 1.005 119 S CA 0.485 58.301 58.200 -0.640 0.000 0.949 119 S CB 0.085 62.800 63.200 -0.808 0.000 0.774 119 S HN 0.318 nan 8.310 nan 0.000 0.510 120 F N 0.560 120.486 119.950 -0.041 0.000 2.686 120 F HA 0.395 4.922 4.527 0.000 0.000 0.365 120 F C -2.262 173.531 175.800 -0.011 0.000 1.196 120 F CA -2.281 55.701 58.000 -0.030 0.000 1.198 120 F CB 1.176 40.167 39.000 -0.015 0.000 1.454 120 F HN -0.074 nan 8.300 nan 0.000 0.539 121 P HA -0.066 nan 4.420 nan 0.000 0.213 121 P C 0.207 177.551 177.300 0.073 0.000 1.170 121 P CA 1.436 64.553 63.100 0.028 0.000 0.889 121 P CB 0.282 31.963 31.700 -0.031 0.000 0.782 122 N N -0.703 118.041 118.700 0.074 0.000 2.558 122 N HA 0.142 4.882 4.740 0.001 0.000 0.281 122 N C -0.217 175.347 175.510 0.090 0.000 1.219 122 N CA -0.100 53.001 53.050 0.085 0.000 0.942 122 N CB -0.023 38.493 38.487 0.049 0.000 1.241 122 N HN 0.243 nan 8.380 nan 0.000 0.511 123 Q N -0.109 119.758 119.800 0.110 0.000 2.394 123 Q HA 0.343 4.683 4.340 0.001 0.000 0.273 123 Q C -0.877 175.160 176.000 0.062 0.000 1.089 123 Q CA -0.939 54.904 55.803 0.067 0.000 0.812 123 Q CB 1.806 30.580 28.738 0.059 0.000 1.353 123 Q HN 0.268 nan 8.270 nan 0.000 0.438 124 N N 1.893 120.564 118.700 -0.047 0.000 2.520 124 N HA 0.319 5.059 4.740 0.001 0.000 0.273 124 N C -0.822 174.527 175.510 -0.268 0.000 1.155 124 N CA 0.437 53.359 53.050 -0.212 0.000 0.967 124 N CB 0.906 39.015 38.487 -0.631 0.000 1.092 124 N HN 0.409 nan 8.380 nan 0.000 0.457 125 I N 2.770 123.266 120.570 -0.124 0.000 2.499 125 I HA 0.320 4.491 4.170 0.001 0.000 0.288 125 I C -0.300 175.883 176.117 0.109 0.000 1.048 125 I CA -0.616 60.679 61.300 -0.008 0.000 1.062 125 I CB 2.110 40.158 38.000 0.080 0.000 1.238 125 I HN 0.222 nan 8.210 nan 0.000 0.426 126 I N 6.960 127.592 120.570 0.103 0.000 2.307 126 I HA 0.262 4.432 4.170 0.001 0.000 0.289 126 I C -0.174 176.021 176.117 0.129 0.000 1.021 126 I CA -0.574 60.836 61.300 0.184 0.000 1.224 126 I CB 1.514 39.651 38.000 0.229 0.000 1.376 126 I HN 0.205 nan 8.210 nan 0.000 0.470 127 V N 8.757 128.740 119.914 0.116 0.000 2.350 127 V HA 0.461 4.581 4.120 0.001 0.000 0.276 127 V C -0.052 176.006 176.094 -0.060 0.000 1.028 127 V CA -0.365 61.966 62.300 0.051 0.000 0.860 127 V CB 1.203 33.072 31.823 0.078 0.000 0.990 127 V HN 0.510 nan 8.190 nan 0.000 0.453 128 I N 6.312 126.781 120.570 -0.169 0.000 2.321 128 I HA 0.443 4.614 4.170 0.001 0.000 0.291 128 I C -0.335 175.541 176.117 -0.403 0.000 0.998 128 I CA -0.381 60.616 61.300 -0.505 0.000 1.227 128 I CB 1.432 39.003 38.000 -0.715 0.000 1.368 128 I HN 0.484 nan 8.210 nan 0.000 0.466 129 D N 6.105 126.244 120.400 -0.434 0.000 2.232 129 D HA 0.291 4.932 4.640 0.001 0.000 0.242 129 D C -0.902 175.185 176.300 -0.355 0.000 1.093 129 D CA -0.287 53.570 54.000 -0.238 0.000 0.845 129 D CB 0.883 41.614 40.800 -0.116 0.000 1.124 129 D HN 0.226 nan 8.370 nan 0.000 0.467 130 F N 2.869 122.793 119.950 -0.045 0.000 2.441 130 F HA 0.417 4.944 4.527 0.001 0.000 0.337 130 F C 1.157 177.089 175.800 0.219 0.000 1.182 130 F CA -0.453 57.605 58.000 0.097 0.000 1.279 130 F CB 1.215 40.320 39.000 0.175 0.000 1.614 130 F HN 0.357 nan 8.300 nan 0.000 0.574 131 G N -0.005 108.953 108.800 0.264 0.000 3.414 131 G HA2 0.130 4.091 3.960 0.001 0.000 0.189 131 G HA3 0.130 4.091 3.960 0.001 0.000 0.189 131 G C 1.017 176.098 174.900 0.301 0.000 1.329 131 G CA -0.009 45.238 45.100 0.245 0.000 0.851 131 G HN 0.182 nan 8.290 nan 0.000 0.671 132 T N 1.104 115.769 114.554 0.185 0.000 2.746 132 T HA 0.267 4.617 4.350 0.001 0.000 0.267 132 T C 1.097 175.859 174.700 0.103 0.000 1.039 132 T CA 1.401 63.590 62.100 0.150 0.000 1.142 132 T CB -0.254 68.670 68.868 0.094 0.000 0.866 132 T HN 0.700 nan 8.240 nan 0.000 0.444 133 A N 0.998 123.862 122.820 0.074 0.000 2.322 133 A HA 0.635 4.955 4.320 0.001 0.000 0.327 133 A C -0.215 177.371 177.584 0.002 0.000 1.134 133 A CA -0.733 51.329 52.037 0.041 0.000 0.831 133 A CB 1.014 20.035 19.000 0.034 0.000 1.288 133 A HN 0.167 nan 8.150 nan 0.000 0.472 134 T N 2.111 116.643 114.554 -0.037 0.000 2.781 134 T HA 0.512 4.862 4.350 0.001 0.000 0.305 134 T C 0.042 174.616 174.700 -0.210 0.000 1.001 134 T CA -0.089 61.886 62.100 -0.207 0.000 0.950 134 T CB 0.159 68.902 68.868 -0.208 0.000 0.955 134 T HN 0.859 nan 8.240 nan 0.000 0.471 135 T N 0.743 115.098 114.554 -0.330 0.000 2.824 135 T HA 0.750 5.100 4.350 0.001 0.000 0.280 135 T C -0.695 173.776 174.700 -0.383 0.000 0.995 135 T CA -0.785 61.212 62.100 -0.171 0.000 1.009 135 T CB 0.550 69.389 68.868 -0.048 0.000 0.955 135 T HN 0.260 nan 8.240 nan 0.000 0.452 136 F N 1.210 121.131 119.950 -0.048 0.000 2.467 136 F HA 0.604 5.131 4.527 0.000 0.000 0.336 136 F C 0.014 175.827 175.800 0.022 0.000 1.123 136 F CA -1.003 56.979 58.000 -0.029 0.000 0.964 136 F CB 1.631 40.607 39.000 -0.039 0.000 1.136 136 F HN 0.704 nan 8.300 nan 0.000 0.447 137 C N 2.757 122.169 119.300 0.187 0.000 2.397 137 C HA 0.777 5.237 4.460 0.001 0.000 0.325 137 C C 0.161 175.231 174.990 0.134 0.000 1.201 137 C CA -1.123 57.981 59.018 0.142 0.000 1.377 137 C CB 0.561 28.456 27.740 0.259 0.000 2.038 137 C HN 0.947 nan 8.230 nan 0.000 0.457 138 A N 4.356 127.197 122.820 0.034 0.000 2.302 138 A HA 0.760 5.081 4.320 0.001 0.000 0.295 138 A C -0.433 177.210 177.584 0.100 0.000 1.235 138 A CA -0.048 52.057 52.037 0.114 0.000 0.876 138 A CB -0.151 18.776 19.000 -0.122 0.000 1.133 138 A HN 0.829 nan 8.150 nan 0.000 0.533 139 I N 2.703 123.448 120.570 0.291 0.000 2.436 139 I HA 0.330 4.501 4.170 0.001 0.000 0.289 139 I C 0.771 177.092 176.117 0.339 0.000 1.010 139 I CA -0.437 61.014 61.300 0.253 0.000 1.098 139 I CB 2.025 40.165 38.000 0.233 0.000 1.266 139 I HN 0.657 nan 8.210 nan 0.000 0.434 140 S N 4.123 119.990 115.700 0.279 0.000 2.641 140 S HA 0.148 4.618 4.470 0.001 0.000 0.261 140 S C 1.287 175.954 174.600 0.113 0.000 1.257 140 S CA -0.217 58.147 58.200 0.273 0.000 0.983 140 S CB 0.392 63.642 63.200 0.084 0.000 0.990 140 S HN 0.823 nan 8.310 nan 0.000 0.572 141 H N -0.231 118.904 119.070 0.107 0.000 2.524 141 H HA 0.177 4.734 4.556 0.001 0.000 0.282 141 H C 0.573 175.940 175.328 0.065 0.000 1.016 141 H CA 0.793 56.878 56.048 0.062 0.000 1.270 141 H CB -0.289 29.492 29.762 0.033 0.000 1.394 141 H HN 0.581 nan 8.280 nan 0.000 0.568 142 K N 1.308 121.491 120.400 -0.360 0.000 2.684 142 K HA 0.081 4.401 4.320 0.001 0.000 0.215 142 K C -0.211 176.355 176.600 -0.057 0.000 1.073 142 K CA -0.220 55.953 56.287 -0.190 0.000 1.197 142 K CB 0.310 32.641 32.500 -0.281 0.000 0.955 142 K HN 0.142 nan 8.250 nan 0.000 0.473 143 K N 0.402 120.803 120.400 0.001 0.000 3.451 143 K HA -0.224 4.096 4.320 0.001 0.000 0.273 143 K C -0.956 175.674 176.600 0.051 0.000 0.944 143 K CA 0.420 56.734 56.287 0.045 0.000 0.734 143 K CB -1.094 31.433 32.500 0.044 0.000 1.437 143 K HN 0.374 nan 8.250 nan 0.000 0.454 144 A N 1.997 124.853 122.820 0.060 0.000 2.410 144 A HA 0.321 4.641 4.320 0.001 0.000 0.289 144 A C -1.026 176.637 177.584 0.131 0.000 1.200 144 A CA -0.570 51.512 52.037 0.076 0.000 0.751 144 A CB 0.464 19.474 19.000 0.017 0.000 1.161 144 A HN 0.381 nan 8.150 nan 0.000 0.459 145 Y N 4.325 124.647 120.300 0.037 0.000 2.680 145 Y HA 0.257 4.807 4.550 0.000 0.000 0.356 145 Y C 0.636 176.575 175.900 0.066 0.000 1.122 145 Y CA -0.264 57.865 58.100 0.050 0.000 1.509 145 Y CB 0.062 38.533 38.460 0.019 0.000 1.245 145 Y HN 0.647 nan 8.280 nan 0.000 0.513 146 L N 4.932 126.046 121.223 -0.181 0.000 2.217 146 L HA 0.184 4.524 4.340 0.001 0.000 0.211 146 L C 1.563 178.286 176.870 -0.245 0.000 1.107 146 L CA 0.859 55.593 54.840 -0.178 0.000 0.783 146 L CB -0.793 41.141 42.059 -0.208 0.000 0.919 146 L HN 0.886 nan 8.230 nan 0.000 0.442 147 G N -1.658 106.819 108.800 -0.538 0.000 2.265 147 G HA2 0.346 4.306 3.960 0.001 0.000 0.246 147 G HA3 0.346 4.306 3.960 0.001 0.000 0.246 147 G C -0.323 174.425 174.900 -0.252 0.000 1.299 147 G CA -0.355 44.541 45.100 -0.340 0.000 1.117 147 G HN 0.479 nan 8.290 nan 0.000 0.485 148 G N -1.435 107.333 108.800 -0.054 0.000 2.600 148 G HA2 0.774 4.734 3.960 0.001 0.000 0.103 148 G HA3 0.774 4.734 3.960 0.001 0.000 0.103 148 G C -0.515 174.412 174.900 0.045 0.000 1.090 148 G CA 1.489 46.593 45.100 0.006 0.000 1.090 148 G HN 2.583 nan 8.290 nan 0.000 0.500 149 A N -0.803 122.089 122.820 0.120 0.000 2.572 149 A HA 0.812 5.133 4.320 0.001 0.000 0.295 149 A C -1.592 176.106 177.584 0.189 0.000 1.072 149 A CA -0.186 51.917 52.037 0.110 0.000 0.691 149 A CB 1.667 20.678 19.000 0.018 0.000 1.291 149 A HN 1.828 nan 8.150 nan 0.000 0.404 150 I N 2.044 122.695 120.570 0.135 0.000 2.468 150 I HA 0.551 4.722 4.170 0.001 0.000 0.284 150 I C -1.572 174.605 176.117 0.100 0.000 1.038 150 I CA -0.667 60.710 61.300 0.128 0.000 1.083 150 I CB 0.680 38.741 38.000 0.102 0.000 1.223 150 I HN 0.660 nan 8.210 nan 0.000 0.443 151 L N 8.574 129.872 121.223 0.125 0.000 2.387 151 L HA 0.647 4.987 4.340 0.001 0.000 0.266 151 L C -2.066 174.840 176.870 0.059 0.000 1.059 151 L CA -1.788 53.106 54.840 0.090 0.000 0.801 151 L CB 1.359 43.498 42.059 0.135 0.000 1.223 151 L HN 0.448 nan 8.230 nan 0.000 0.456 152 P HA 0.119 nan 4.420 nan 0.000 0.274 152 P C -0.366 176.949 177.300 0.024 0.000 1.231 152 P CA -0.292 62.826 63.100 0.031 0.000 0.790 152 P CB 0.710 32.424 31.700 0.023 0.000 0.951 153 G N 1.113 109.924 108.800 0.019 0.000 2.651 153 G HA2 0.171 4.131 3.960 0.001 0.000 0.260 153 G HA3 0.171 4.131 3.960 0.001 0.000 0.260 153 G C 1.139 175.985 174.900 -0.089 0.000 1.216 153 G CA -0.688 44.413 45.100 0.000 0.000 0.913 153 G HN 0.459 nan 8.290 nan 0.000 0.535 154 L N -0.833 120.225 121.223 -0.274 0.000 2.109 154 L HA -0.033 4.307 4.340 0.001 0.000 0.207 154 L C 3.031 179.681 176.870 -0.367 0.000 1.086 154 L CA 0.954 55.562 54.840 -0.386 0.000 0.760 154 L CB -0.297 41.363 42.059 -0.664 0.000 0.910 154 L HN 0.499 nan 8.230 nan 0.000 0.437 155 R N 0.720 120.966 120.500 -0.423 0.000 2.066 155 R HA -0.093 4.247 4.340 0.001 0.000 0.232 155 R C 2.204 178.486 176.300 -0.031 0.000 1.131 155 R CA 1.452 57.481 56.100 -0.117 0.000 0.955 155 R CB -0.546 29.827 30.300 0.121 0.000 0.851 155 R HN 0.195 nan 8.270 nan 0.000 0.432 156 L N -0.155 121.059 121.223 -0.016 0.000 2.083 156 L HA -0.163 4.178 4.340 0.001 0.000 0.209 156 L C 2.196 179.065 176.870 -0.001 0.000 1.083 156 L CA 1.674 56.517 54.840 0.006 0.000 0.752 156 L CB -0.466 41.603 42.059 0.017 0.000 0.899 156 L HN 0.252 nan 8.230 nan 0.000 0.433 157 S N -0.134 115.557 115.700 -0.015 0.000 2.371 157 S HA -0.069 4.402 4.470 0.001 0.000 0.224 157 S C 2.112 176.713 174.600 0.001 0.000 1.029 157 S CA 1.080 59.278 58.200 -0.003 0.000 0.978 157 S CB -0.109 63.091 63.200 -0.001 0.000 0.833 157 S HN 0.487 nan 8.310 nan 0.000 0.466 158 A N 1.510 124.324 122.820 -0.009 0.000 2.014 158 A HA -0.066 4.254 4.320 0.001 0.000 0.218 158 A C 1.653 179.243 177.584 0.010 0.000 1.163 158 A CA 1.203 53.241 52.037 0.003 0.000 0.652 158 A CB -0.295 18.703 19.000 -0.004 0.000 0.808 158 A HN 0.308 nan 8.150 nan 0.000 0.449 159 D N -0.141 120.265 120.400 0.010 0.000 2.213 159 D HA 0.100 4.741 4.640 0.001 0.000 0.205 159 D C 2.111 178.420 176.300 0.014 0.000 0.961 159 D CA 1.155 55.164 54.000 0.016 0.000 0.853 159 D CB -0.164 40.648 40.800 0.021 0.000 0.967 159 D HN 0.401 nan 8.370 nan 0.000 0.496 160 A N 0.587 123.415 122.820 0.013 0.000 2.014 160 A HA -0.030 4.291 4.320 0.001 0.000 0.218 160 A C 2.258 179.850 177.584 0.013 0.000 1.163 160 A CA 0.497 52.541 52.037 0.013 0.000 0.652 160 A CB -0.517 18.490 19.000 0.012 0.000 0.808 160 A HN 0.166 nan 8.150 nan 0.000 0.449 161 L N 0.217 121.449 121.223 0.014 0.000 2.056 161 L HA -0.153 4.187 4.340 0.001 0.000 0.207 161 L C 2.925 179.804 176.870 0.015 0.000 1.078 161 L CA 1.648 56.497 54.840 0.016 0.000 0.749 161 L CB -0.180 41.891 42.059 0.019 0.000 0.901 161 L HN 0.595 nan 8.230 nan 0.000 0.433 162 S N -1.499 114.210 115.700 0.015 0.000 2.461 162 S HA -0.142 4.328 4.470 0.001 0.000 0.228 162 S C 1.915 176.522 174.600 0.013 0.000 1.005 162 S CA 0.393 58.602 58.200 0.014 0.000 0.942 162 S CB -0.094 63.115 63.200 0.016 0.000 0.776 162 S HN 0.300 nan 8.310 nan 0.000 0.514 163 K N 1.479 121.886 120.400 0.012 0.000 2.062 163 K HA 0.109 4.429 4.320 0.001 0.000 0.205 163 K C 1.052 177.658 176.600 0.010 0.000 1.051 163 K CA 1.040 57.334 56.287 0.011 0.000 0.941 163 K CB -0.054 32.452 32.500 0.011 0.000 0.719 163 K HN 0.364 nan 8.250 nan 0.000 0.440 164 N N 0.061 118.767 118.700 0.010 0.000 2.184 164 N HA -0.020 4.721 4.740 0.001 0.000 0.206 164 N C 0.173 175.688 175.510 0.009 0.000 1.151 164 N CA 0.070 53.125 53.050 0.009 0.000 0.878 164 N CB 1.161 39.653 38.487 0.009 0.000 1.014 164 N HN 0.061 nan 8.380 nan 0.000 0.512 172 E N 4.121 124.338 120.200 0.029 0.000 2.194 172 E HA 0.451 4.802 4.350 0.001 0.000 0.284 172 E C -0.612 176.006 176.600 0.031 0.000 1.035 172 E CA -0.293 56.129 56.400 0.035 0.000 0.836 172 E CB 1.411 31.126 29.700 0.024 0.000 1.070 172 E HN 0.490 nan 8.360 nan 0.000 0.401 173 I N 5.923 126.526 120.570 0.055 0.000 2.389 173 I HA 0.050 4.220 4.170 0.001 0.000 0.295 173 I C 0.299 176.429 176.117 0.022 0.000 1.117 173 I CA -0.062 61.266 61.300 0.048 0.000 1.317 173 I CB -0.370 37.671 38.000 0.068 0.000 1.431 173 I HN 0.393 nan 8.210 nan 0.000 0.521 174 I N 4.022 124.571 120.570 -0.037 0.000 2.910 174 I HA 0.414 4.585 4.170 0.001 0.000 0.310 174 I C -0.335 175.626 176.117 -0.260 0.000 1.043 174 I CA -1.176 60.060 61.300 -0.106 0.000 1.053 174 I CB 1.696 39.642 38.000 -0.091 0.000 1.242 174 I HN 0.464 nan 8.210 nan 0.000 0.452 175 K N 3.745 123.935 120.400 -0.350 0.000 2.294 175 K HA 0.169 4.490 4.320 0.001 0.000 0.288 175 K C -0.201 176.016 176.600 -0.639 0.000 1.072 175 K CA -0.079 55.794 56.287 -0.690 0.000 0.960 175 K CB -0.062 32.183 32.500 -0.426 0.000 1.043 175 K HN 0.848 nan 8.250 nan 0.000 0.455 176 T N 1.043 115.070 114.554 -0.878 0.000 2.869 176 T HA 0.159 4.509 4.350 0.001 0.000 0.295 176 T C 0.665 175.270 174.700 -0.158 0.000 0.987 176 T CA -0.621 61.266 62.100 -0.357 0.000 1.109 176 T CB 1.432 70.241 68.868 -0.099 0.000 0.932 176 T HN 0.590 nan 8.240 nan 0.000 0.518 177 E N 1.141 121.346 120.200 0.009 0.000 2.389 177 E HA 0.135 4.485 4.350 0.001 0.000 0.199 177 E C 0.390 177.072 176.600 0.137 0.000 0.978 177 E CA -0.064 56.392 56.400 0.093 0.000 0.912 177 E CB 0.557 30.270 29.700 0.022 0.000 0.907 177 E HN 0.512 nan 8.360 nan 0.000 0.494 178 S N 0.233 116.000 115.700 0.111 0.000 2.593 178 S HA 0.200 4.671 4.470 0.001 0.000 0.297 178 S C 0.890 175.504 174.600 0.023 0.000 1.112 178 S CA -0.658 57.566 58.200 0.040 0.000 1.043 178 S CB 2.068 65.280 63.200 0.021 0.000 1.054 178 S HN 0.091 nan 8.310 nan 0.000 0.516 179 V N -0.391 119.457 119.914 -0.110 0.000 3.523 179 V HA 0.269 4.389 4.120 0.001 0.000 0.255 179 V C 0.280 176.349 176.094 -0.041 0.000 1.226 179 V CA -0.022 62.199 62.300 -0.132 0.000 1.092 179 V CB -0.176 31.474 31.823 -0.287 0.000 0.817 179 V HN 0.526 nan 8.190 nan 0.000 0.458 180 V N 3.149 123.042 119.914 -0.035 0.000 2.299 180 V HA 0.677 4.798 4.120 0.001 0.000 0.255 180 V C 1.052 177.146 176.094 0.001 0.000 1.100 180 V CA 0.183 62.473 62.300 -0.015 0.000 0.938 180 V CB -0.267 31.544 31.823 -0.020 0.000 1.139 180 V HN 0.391 nan 8.190 nan 0.000 0.490 181 G N 3.610 112.417 108.800 0.012 0.000 2.364 181 G HA2 0.338 4.298 3.960 0.001 0.000 0.267 181 G HA3 0.338 4.298 3.960 0.001 0.000 0.267 181 G C 0.549 175.456 174.900 0.011 0.000 1.233 181 G CA -0.562 44.548 45.100 0.018 0.000 0.885 181 G HN 0.713 nan 8.290 nan 0.000 0.490 182 R N 0.847 121.352 120.500 0.009 0.000 2.334 182 R HA 0.221 4.561 4.340 0.001 0.000 0.220 182 R C 0.870 177.174 176.300 0.007 0.000 0.917 182 R CA 0.104 56.208 56.100 0.006 0.000 1.073 182 R CB 0.481 30.783 30.300 0.003 0.000 1.056 182 R HN 0.439 nan 8.270 nan 0.000 0.506 183 S N -1.965 113.741 115.700 0.010 0.000 2.595 183 S HA 0.125 4.596 4.470 0.001 0.000 0.281 183 S C 0.794 175.402 174.600 0.014 0.000 1.117 183 S CA -0.674 57.532 58.200 0.010 0.000 0.873 183 S CB 1.830 65.035 63.200 0.009 0.000 1.108 183 S HN 0.027 nan 8.310 nan 0.000 0.477 184 T N 2.027 116.589 114.554 0.013 0.000 2.951 184 T HA 0.057 4.407 4.350 0.001 0.000 0.268 184 T C 1.692 176.404 174.700 0.019 0.000 1.073 184 T CA 1.520 63.629 62.100 0.016 0.000 1.134 184 T CB -0.608 68.268 68.868 0.014 0.000 0.884 184 T HN 0.559 nan 8.240 nan 0.000 0.479 185 I N 0.454 121.034 120.570 0.017 0.000 2.252 185 I HA -0.067 4.104 4.170 0.001 0.000 0.245 185 I C 2.605 178.735 176.117 0.022 0.000 1.102 185 I CA 1.364 62.674 61.300 0.018 0.000 1.385 185 I CB -0.269 37.739 38.000 0.013 0.000 1.064 185 I HN 0.332 nan 8.210 nan 0.000 0.414 186 E N 0.373 120.585 120.200 0.021 0.000 2.106 186 E HA -0.139 4.211 4.350 0.001 0.000 0.192 186 E C 2.310 178.935 176.600 0.042 0.000 0.984 186 E CA 1.235 57.651 56.400 0.026 0.000 0.806 186 E CB -0.010 29.702 29.700 0.021 0.000 0.750 186 E HN 0.301 nan 8.360 nan 0.000 0.458 187 S N 0.812 116.535 115.700 0.038 0.000 2.402 187 S HA -0.087 4.384 4.470 0.001 0.000 0.229 187 S C 1.956 176.591 174.600 0.058 0.000 1.021 187 S CA 0.535 58.763 58.200 0.046 0.000 0.974 187 S CB -0.055 63.165 63.200 0.033 0.000 0.800 187 S HN 0.291 nan 8.310 nan 0.000 0.484 188 I N 0.970 121.570 120.570 0.050 0.000 2.406 188 I HA -0.179 3.991 4.170 0.001 0.000 0.249 188 I C 2.087 178.246 176.117 0.070 0.000 1.122 188 I CA 1.189 62.521 61.300 0.053 0.000 1.431 188 I CB -0.085 37.938 38.000 0.038 0.000 1.087 188 I HN 0.271 nan 8.210 nan 0.000 0.424 189 Q N 0.118 119.958 119.800 0.065 0.000 2.123 189 Q HA -0.117 4.224 4.340 0.001 0.000 0.199 189 Q C 2.224 178.300 176.000 0.127 0.000 0.966 189 Q CA 1.790 57.635 55.803 0.070 0.000 0.845 189 Q CB 0.047 28.804 28.738 0.031 0.000 0.907 189 Q HN 0.439 nan 8.270 nan 0.000 0.439 190 S N 0.314 116.106 115.700 0.154 0.000 2.423 190 S HA -0.074 4.396 4.470 0.001 0.000 0.231 190 S C 1.791 176.581 174.600 0.318 0.000 1.014 190 S CA 0.873 59.242 58.200 0.281 0.000 0.965 190 S CB -0.303 63.017 63.200 0.201 0.000 0.785 190 S HN 0.598 nan 8.310 nan 0.000 0.495 191 G N 2.036 110.953 108.800 0.195 0.000 2.464 191 G HA2 -0.169 3.792 3.960 0.001 0.000 0.214 191 G HA3 -0.169 3.792 3.960 0.001 0.000 0.214 191 G C 1.630 176.635 174.900 0.175 0.000 1.218 191 G CA 1.154 46.352 45.100 0.163 0.000 0.794 191 G HN 0.536 nan 8.290 nan 0.000 0.542 192 V N -1.892 118.112 119.914 0.149 0.000 2.759 192 V HA -0.063 4.058 4.120 0.001 0.000 0.256 192 V C 2.257 178.470 176.094 0.197 0.000 1.080 192 V CA 1.837 64.218 62.300 0.134 0.000 1.101 192 V CB -0.810 31.061 31.823 0.080 0.000 0.698 192 V HN 0.364 nan 8.190 nan 0.000 0.477 193 Y N 0.710 121.066 120.300 0.094 0.000 2.138 193 Y HA -0.022 4.529 4.550 0.000 0.000 0.286 193 Y C 2.381 178.328 175.900 0.078 0.000 1.115 193 Y CA 1.889 60.026 58.100 0.061 0.000 1.105 193 Y CB -0.421 37.939 38.460 -0.166 0.000 1.004 193 Y HN 0.227 nan 8.280 nan 0.000 0.494 194 Y N -0.395 120.063 120.300 0.264 0.000 2.439 194 Y HA 0.063 4.613 4.550 0.001 0.000 0.292 194 Y C 2.438 178.376 175.900 0.063 0.000 1.130 194 Y CA 1.065 59.251 58.100 0.143 0.000 1.254 194 Y CB -0.615 37.956 38.460 0.186 0.000 1.000 194 Y HN 0.243 nan 8.280 nan 0.000 0.554 195 G N -1.772 107.144 108.800 0.194 0.000 2.880 195 G HA2 0.009 3.969 3.960 0.001 0.000 0.209 195 G HA3 0.009 3.969 3.960 0.001 0.000 0.209 195 G C 1.341 176.275 174.900 0.056 0.000 1.157 195 G CA 0.564 45.731 45.100 0.112 0.000 0.779 195 G HN 0.308 nan 8.290 nan 0.000 0.539 196 V N 0.141 120.073 119.914 0.031 0.000 3.379 196 V HA 0.259 4.380 4.120 0.001 0.000 0.249 196 V C 2.196 178.194 176.094 -0.159 0.000 1.184 196 V CA 0.049 62.337 62.300 -0.019 0.000 1.106 196 V CB 0.409 32.257 31.823 0.042 0.000 0.826 196 V HN 0.285 nan 8.190 nan 0.000 0.465 197 L N 0.612 121.696 121.223 -0.232 0.000 2.131 197 L HA -0.045 4.295 4.340 0.001 0.000 0.210 197 L C 2.020 178.835 176.870 -0.092 0.000 1.092 197 L CA 2.452 57.124 54.840 -0.279 0.000 0.759 197 L CB -0.975 40.962 42.059 -0.203 0.000 0.903 197 L HN 0.436 nan 8.230 nan 0.000 0.435 198 G N -1.834 106.953 108.800 -0.022 0.000 2.662 198 G HA2 0.046 4.006 3.960 0.001 0.000 0.212 198 G HA3 0.046 4.006 3.960 0.001 0.000 0.212 198 G C 1.595 176.476 174.900 -0.031 0.000 1.141 198 G CA 0.508 45.608 45.100 -0.001 0.000 0.797 198 G HN 0.500 nan 8.290 nan 0.000 0.531 199 A N 0.078 122.875 122.820 -0.038 0.000 1.969 199 A HA 0.001 4.322 4.320 0.001 0.000 0.218 199 A C 2.460 179.965 177.584 -0.131 0.000 1.169 199 A CA 1.584 53.579 52.037 -0.071 0.000 0.635 199 A CB -0.826 18.155 19.000 -0.030 0.000 0.810 199 A HN 0.380 nan 8.150 nan 0.000 0.445 200 C N -0.625 118.649 119.300 -0.044 0.000 2.453 200 C HA -0.031 4.430 4.460 0.001 0.000 0.277 200 C C 2.672 177.647 174.990 -0.026 0.000 1.262 200 C CA 1.198 60.235 59.018 0.032 0.000 1.718 200 C CB -0.989 26.833 27.740 0.136 0.000 2.031 200 C HN 0.619 nan 8.230 nan 0.000 0.480 201 K N 0.634 121.020 120.400 -0.024 0.000 2.103 201 K HA -0.195 4.125 4.320 0.001 0.000 0.207 201 K C 1.933 178.504 176.600 -0.049 0.000 1.048 201 K CA 1.569 57.844 56.287 -0.019 0.000 0.930 201 K CB -0.169 32.324 32.500 -0.011 0.000 0.716 201 K HN 0.362 nan 8.250 nan 0.000 0.444 202 E N 0.377 120.527 120.200 -0.084 0.000 2.158 202 E HA -0.061 4.289 4.350 0.001 0.000 0.191 202 E C 1.632 178.139 176.600 -0.155 0.000 0.982 202 E CA 0.610 56.949 56.400 -0.102 0.000 0.823 202 E CB 0.147 29.788 29.700 -0.099 0.000 0.766 202 E HN 0.042 nan 8.360 nan 0.000 0.468 203 L N 0.166 121.225 121.223 -0.273 0.000 2.049 203 L HA 0.036 4.376 4.340 0.001 0.000 0.203 203 L C 2.269 179.022 176.870 -0.195 0.000 1.074 203 L CA 1.182 55.779 54.840 -0.405 0.000 0.749 203 L CB -1.016 40.407 42.059 -1.060 0.000 0.907 203 L HN 0.250 nan 8.230 nan 0.000 0.439 204 I N -0.260 120.259 120.570 -0.085 0.000 2.194 204 I HA -0.354 3.816 4.170 0.001 0.000 0.246 204 I C 2.510 178.711 176.117 0.140 0.000 1.093 204 I CA 1.294 62.651 61.300 0.095 0.000 1.355 204 I CB -0.078 38.003 38.000 0.135 0.000 1.046 204 I HN 0.395 nan 8.210 nan 0.000 0.413 205 Q N -0.214 119.631 119.800 0.075 0.000 2.302 205 Q HA 0.020 4.361 4.340 0.001 0.000 0.202 205 Q C 2.236 178.334 176.000 0.164 0.000 0.936 205 Q CA 0.757 56.627 55.803 0.111 0.000 0.886 205 Q CB -0.074 28.673 28.738 0.015 0.000 0.986 205 Q HN 0.472 nan 8.270 nan 0.000 0.487 206 R N 0.253 120.789 120.500 0.060 0.000 2.153 206 R HA 0.108 4.449 4.340 0.001 0.000 0.218 206 R C 2.206 178.549 176.300 0.073 0.000 1.072 206 R CA 0.534 56.654 56.100 0.034 0.000 0.990 206 R CB -0.052 30.223 30.300 -0.042 0.000 0.889 206 R HN 0.272 nan 8.270 nan 0.000 0.452 207 I N -0.274 120.342 120.570 0.077 0.000 2.353 207 I HA -0.225 3.945 4.170 0.001 0.000 0.248 207 I C 2.541 178.749 176.117 0.152 0.000 1.119 207 I CA 0.853 62.189 61.300 0.060 0.000 1.417 207 I CB -0.526 37.510 38.000 0.060 0.000 1.078 207 I HN 0.207 nan 8.210 nan 0.000 0.421 208 H N 0.823 120.022 119.070 0.214 0.000 2.460 208 H HA -0.228 4.328 4.556 0.001 0.000 0.297 208 H C 1.778 177.192 175.328 0.143 0.000 1.103 208 H CA 2.100 58.319 56.048 0.285 0.000 1.292 208 H CB 0.161 30.061 29.762 0.229 0.000 1.376 208 H HN 0.473 nan 8.280 nan 0.000 0.531 209 H N -0.951 118.230 119.070 0.185 0.000 2.557 209 H HA 0.141 4.697 4.556 0.001 0.000 0.281 209 H C 2.107 177.434 175.328 -0.002 0.000 0.990 209 H CA 0.227 56.335 56.048 0.100 0.000 1.278 209 H CB 0.430 30.249 29.762 0.094 0.000 1.451 209 H HN 0.287 nan 8.280 nan 0.000 0.516 210 E N -0.014 120.229 120.200 0.072 0.000 2.358 210 E HA 0.053 4.404 4.350 0.001 0.000 0.195 210 E C 1.266 177.765 176.600 -0.167 0.000 1.010 210 E CA 0.705 57.080 56.400 -0.041 0.000 0.856 210 E CB 0.296 29.964 29.700 -0.052 0.000 0.795 210 E HN 0.449 nan 8.360 nan 0.000 0.504 211 A N -0.859 121.766 122.820 -0.324 0.000 2.226 211 A HA 0.188 4.509 4.320 0.001 0.000 0.207 211 A C 0.954 178.021 177.584 -0.862 0.000 1.293 211 A CA -0.209 51.417 52.037 -0.685 0.000 0.968 211 A CB 0.308 18.690 19.000 -1.030 0.000 1.044 211 A HN 0.152 nan 8.150 nan 0.000 0.493 212 F N 0.397 120.292 119.950 -0.092 0.000 2.838 212 F HA 0.143 4.670 4.527 0.001 0.000 0.329 212 F C 0.838 176.553 175.800 -0.142 0.000 1.116 212 F CA 0.010 57.934 58.000 -0.127 0.000 1.155 212 F CB 0.079 38.945 39.000 -0.224 0.000 1.106 212 F HN 0.305 nan 8.300 nan 0.000 0.538 213 N N 0.545 119.239 118.700 -0.009 0.000 2.666 213 N HA -0.219 4.522 4.740 0.001 0.000 0.249 213 N C 0.868 176.306 175.510 -0.119 0.000 1.063 213 N CA 1.126 54.160 53.050 -0.026 0.000 0.750 213 N CB -1.745 36.750 38.487 0.014 0.000 0.992 213 N HN 0.724 nan 8.380 nan 0.000 0.542 214 G N -3.232 105.412 108.800 -0.260 0.000 2.163 214 G HA2 -0.230 3.731 3.960 0.001 0.000 0.213 214 G HA3 -0.230 3.731 3.960 0.001 0.000 0.213 214 G C -0.290 174.559 174.900 -0.085 0.000 0.991 214 G CA 0.032 44.977 45.100 -0.259 0.000 0.653 214 G HN 0.618 nan 8.290 nan 0.000 0.518 215 D N 0.233 120.533 120.400 -0.166 0.000 2.393 215 D HA 0.426 5.067 4.640 0.001 0.000 0.246 215 D C 0.880 177.086 176.300 -0.156 0.000 1.275 215 D CA 0.130 54.061 54.000 -0.115 0.000 0.979 215 D CB 0.284 41.042 40.800 -0.071 0.000 1.101 215 D HN 0.180 nan 8.370 nan 0.000 0.505 216 Q N 0.133 119.867 119.800 -0.110 0.000 2.296 216 Q HA 0.377 4.717 4.340 0.001 0.000 0.263 216 Q C -0.278 175.615 176.000 -0.178 0.000 1.026 216 Q CA 0.090 55.841 55.803 -0.086 0.000 0.912 216 Q CB 0.397 29.099 28.738 -0.060 0.000 1.198 216 Q HN 0.321 nan 8.270 nan 0.000 0.407 217 I N -1.110 119.366 120.570 -0.157 0.000 2.957 217 I HA 0.716 4.886 4.170 0.001 0.000 0.310 217 I C -1.286 174.759 176.117 -0.119 0.000 1.063 217 I CA -1.567 59.582 61.300 -0.251 0.000 1.033 217 I CB 1.443 39.214 38.000 -0.382 0.000 1.230 217 I HN 0.321 nan 8.210 nan 0.000 0.447 218 L N 3.873 125.021 121.223 -0.125 0.000 2.346 218 L HA 0.639 4.980 4.340 0.001 0.000 0.276 218 L C -1.027 175.822 176.870 -0.034 0.000 1.006 218 L CA -0.432 54.361 54.840 -0.078 0.000 0.817 218 L CB 1.726 43.721 42.059 -0.107 0.000 1.272 218 L HN 0.549 nan 8.230 nan 0.000 0.421 219 I N 5.579 126.152 120.570 0.004 0.000 2.359 219 I HA 0.347 4.518 4.170 0.001 0.000 0.284 219 I C -0.929 175.250 176.117 0.104 0.000 1.018 219 I CA -0.461 60.887 61.300 0.080 0.000 1.173 219 I CB 1.260 39.343 38.000 0.139 0.000 1.326 219 I HN 0.335 nan 8.210 nan 0.000 0.462 220 L N 5.894 127.167 121.223 0.083 0.000 2.309 220 L HA 0.787 5.127 4.340 0.001 0.000 0.282 220 L C 0.177 177.046 176.870 -0.001 0.000 1.036 220 L CA 0.002 54.890 54.840 0.079 0.000 0.806 220 L CB 1.693 43.803 42.059 0.084 0.000 1.220 220 L HN 0.705 nan 8.230 nan 0.000 0.429 221 A N 1.909 124.650 122.820 -0.131 0.000 2.365 221 A HA 0.866 5.187 4.320 0.001 0.000 0.318 221 A C -0.501 177.006 177.584 -0.128 0.000 1.091 221 A CA -0.416 51.469 52.037 -0.253 0.000 0.763 221 A CB 1.836 20.326 19.000 -0.850 0.000 1.248 221 A HN 0.563 nan 8.150 nan 0.000 0.442 222 T N -0.296 114.256 114.554 -0.003 0.000 2.816 222 T HA 0.796 5.146 4.350 0.001 0.000 0.299 222 T C 0.056 174.807 174.700 0.085 0.000 1.230 222 T CA 0.990 63.109 62.100 0.030 0.000 1.007 222 T CB 1.311 70.203 68.868 0.039 0.000 1.289 222 T HN 2.741 nan 8.240 nan 0.000 0.508 223 G N 0.394 109.211 108.800 0.028 0.000 2.396 223 G HA2 0.238 4.199 3.960 0.001 0.000 0.254 223 G HA3 0.238 4.199 3.960 0.001 0.000 0.254 223 G C 0.610 175.447 174.900 -0.105 0.000 1.248 223 G CA 0.167 45.265 45.100 -0.004 0.000 1.033 223 G HN 1.397 nan 8.290 nan 0.000 0.502 224 G N -1.235 107.429 108.800 -0.226 0.000 2.608 224 G HA2 0.387 4.348 3.960 0.001 0.000 0.210 224 G HA3 0.387 4.348 3.960 0.001 0.000 0.210 224 G C 1.214 175.864 174.900 -0.417 0.000 1.139 224 G CA 1.023 45.867 45.100 -0.426 0.000 0.812 224 G HN 0.527 nan 8.290 nan 0.000 0.529 225 F N 1.372 121.343 119.950 0.035 0.000 2.692 225 F HA 0.417 4.944 4.527 0.000 0.000 0.303 225 F C 2.406 178.078 175.800 -0.215 0.000 1.114 225 F CA 0.085 58.084 58.000 -0.002 0.000 1.361 225 F CB 0.508 39.597 39.000 0.149 0.000 1.063 225 F HN 0.193 nan 8.300 nan 0.000 0.550 226 A N -0.244 122.507 122.820 -0.115 0.000 2.016 226 A HA -0.084 4.236 4.320 0.001 0.000 0.217 226 A C 2.273 179.771 177.584 -0.144 0.000 1.162 226 A CA 1.493 53.311 52.037 -0.366 0.000 0.662 226 A CB -0.641 18.288 19.000 -0.118 0.000 0.812 226 A HN 0.287 nan 8.150 nan 0.000 0.450 227 S N 0.419 116.080 115.700 -0.065 0.000 2.382 227 S HA -0.080 4.390 4.470 0.001 0.000 0.228 227 S C 1.479 176.054 174.600 -0.042 0.000 1.027 227 S CA 1.248 59.449 58.200 0.001 0.000 0.991 227 S CB -0.457 62.724 63.200 -0.032 0.000 0.823 227 S HN 0.501 nan 8.310 nan 0.000 0.469 228 L N 0.175 121.283 121.223 -0.191 0.000 2.633 228 L HA 0.087 4.428 4.340 0.001 0.000 0.235 228 L C 0.304 176.794 176.870 -0.634 0.000 1.163 228 L CA 0.668 55.279 54.840 -0.380 0.000 0.859 228 L CB -0.398 41.394 42.059 -0.445 0.000 0.973 228 L HN 0.239 nan 8.230 nan 0.000 0.451 229 F N -2.477 117.472 119.950 -0.002 0.000 2.791 229 F HA 0.165 4.692 4.527 0.000 0.000 0.316 229 F C 1.375 177.121 175.800 -0.092 0.000 1.134 229 F CA -0.414 57.573 58.000 -0.022 0.000 1.222 229 F CB 0.028 38.998 39.000 -0.050 0.000 1.034 229 F HN -0.109 nan 8.300 nan 0.000 0.516 230 D N 0.631 121.041 120.400 0.016 0.000 2.289 230 D HA -0.082 4.558 4.640 0.001 0.000 0.207 230 D C 2.246 178.465 176.300 -0.135 0.000 0.966 230 D CA 0.901 54.807 54.000 -0.157 0.000 0.868 230 D CB 0.412 41.205 40.800 -0.013 0.000 0.943 230 D HN 0.080 nan 8.370 nan 0.000 0.514 231 K N 0.486 120.856 120.400 -0.050 0.000 2.031 231 K HA -0.072 4.248 4.320 0.001 0.000 0.205 231 K C 1.872 178.460 176.600 -0.019 0.000 1.049 231 K CA 1.220 57.493 56.287 -0.025 0.000 0.939 231 K CB -0.188 32.318 32.500 0.009 0.000 0.717 231 K HN -0.128 nan 8.250 nan 0.000 0.438 232 Q N -0.315 119.493 119.800 0.014 0.000 2.364 232 Q HA 0.107 4.447 4.340 0.001 0.000 0.209 232 Q C 0.385 176.373 176.000 -0.020 0.000 0.977 232 Q CA 1.286 57.108 55.803 0.033 0.000 0.885 232 Q CB 0.021 28.814 28.738 0.092 0.000 0.941 232 Q HN 0.572 nan 8.270 nan 0.000 0.464 233 G N 0.110 108.855 108.800 -0.093 0.000 2.326 233 G HA2 -0.246 3.715 3.960 0.001 0.000 0.286 233 G HA3 -0.246 3.715 3.960 0.001 0.000 0.286 233 G C 0.128 174.970 174.900 -0.097 0.000 1.096 233 G CA 0.341 45.370 45.100 -0.119 0.000 1.003 233 G HN 0.306 nan 8.290 nan 0.000 0.503 234 L N -0.316 120.826 121.223 -0.134 0.000 2.269 234 L HA 0.506 4.847 4.340 0.001 0.000 0.200 234 L C 1.157 178.071 176.870 0.073 0.000 1.069 234 L CA 1.264 56.103 54.840 -0.002 0.000 0.804 234 L CB -0.062 42.048 42.059 0.084 0.000 0.987 234 L HN 0.643 nan 8.230 nan 0.000 0.468 235 Y N -3.096 117.235 120.300 0.051 0.000 2.549 235 Y HA 0.512 5.063 4.550 0.001 0.000 0.339 235 Y C 0.652 176.523 175.900 -0.049 0.000 1.053 235 Y CA -1.190 56.928 58.100 0.030 0.000 1.105 235 Y CB 0.259 38.772 38.460 0.089 0.000 1.258 235 Y HN -0.114 nan 8.280 nan 0.000 0.478 236 D N -0.505 119.920 120.400 0.042 0.000 2.144 236 D HA -0.051 4.589 4.640 0.001 0.000 0.207 236 D C -0.112 176.018 176.300 -0.284 0.000 0.970 236 D CA 1.389 55.229 54.000 -0.266 0.000 0.853 236 D CB 0.042 40.540 40.800 -0.502 0.000 1.007 236 D HN 0.565 nan 8.370 nan 0.000 0.469 237 H N 0.033 119.218 119.070 0.193 0.000 2.495 237 H HA 0.385 4.942 4.556 0.001 0.000 0.348 237 H C -0.419 175.063 175.328 0.256 0.000 1.113 237 H CA -0.510 55.645 56.048 0.179 0.000 1.195 237 H CB 2.395 32.177 29.762 0.034 0.000 1.521 237 H HN -0.027 nan 8.280 nan 0.000 0.509 238 L N 3.832 125.280 121.223 0.375 0.000 2.264 238 L HA 0.252 4.592 4.340 0.001 0.000 0.287 238 L C -0.796 176.175 176.870 0.169 0.000 1.039 238 L CA -0.777 54.190 54.840 0.211 0.000 0.829 238 L CB 0.438 42.655 42.059 0.264 0.000 1.211 238 L HN 0.312 nan 8.230 nan 0.000 0.427 239 V N 6.878 126.870 119.914 0.130 0.000 2.304 239 V HA 0.279 4.400 4.120 0.001 0.000 0.278 239 V C -1.471 174.677 176.094 0.090 0.000 1.018 239 V CA -0.953 61.424 62.300 0.129 0.000 0.814 239 V CB 1.162 33.086 31.823 0.168 0.000 1.021 239 V HN 0.631 nan 8.190 nan 0.000 0.440 240 P HA -0.009 nan 4.420 nan 0.000 0.225 240 P C 0.334 177.692 177.300 0.097 0.000 1.156 240 P CA 0.899 64.031 63.100 0.053 0.000 0.787 240 P CB 0.495 32.212 31.700 0.029 0.000 0.802 241 D N -0.720 119.748 120.400 0.115 0.000 2.424 241 D HA 0.075 4.716 4.640 0.001 0.000 0.220 241 D C 1.610 177.999 176.300 0.147 0.000 1.150 241 D CA -0.327 53.761 54.000 0.147 0.000 0.831 241 D CB 0.095 40.948 40.800 0.089 0.000 0.981 241 D HN 0.054 nan 8.370 nan 0.000 0.500 242 L N 0.749 122.049 121.223 0.129 0.000 2.042 242 L HA -0.163 4.177 4.340 0.001 0.000 0.210 242 L C 2.183 179.114 176.870 0.101 0.000 1.076 242 L CA 1.373 56.283 54.840 0.116 0.000 0.749 242 L CB -0.322 41.802 42.059 0.109 0.000 0.893 242 L HN -0.038 nan 8.230 nan 0.000 0.432 243 V N -0.741 119.239 119.914 0.110 0.000 2.358 243 V HA -0.259 3.861 4.120 0.001 0.000 0.246 243 V C 2.331 178.470 176.094 0.075 0.000 1.047 243 V CA 1.988 64.342 62.300 0.090 0.000 1.035 243 V CB -0.134 31.754 31.823 0.108 0.000 0.658 243 V HN 0.468 nan 8.190 nan 0.000 0.452 244 L N -0.723 120.560 121.223 0.100 0.000 2.109 244 L HA -0.181 4.160 4.340 0.001 0.000 0.207 244 L C 2.663 179.622 176.870 0.148 0.000 1.086 244 L CA 1.583 56.492 54.840 0.114 0.000 0.760 244 L CB -0.623 41.487 42.059 0.085 0.000 0.910 244 L HN 0.368 nan 8.230 nan 0.000 0.437 245 Q N -0.068 119.835 119.800 0.172 0.000 2.112 245 Q HA -0.183 4.157 4.340 0.001 0.000 0.206 245 Q C 2.117 178.026 176.000 -0.152 0.000 0.987 245 Q CA 1.651 57.460 55.803 0.010 0.000 0.858 245 Q CB -0.376 28.401 28.738 0.064 0.000 0.905 245 Q HN 0.596 nan 8.270 nan 0.000 0.420 246 G N -0.381 108.378 108.800 -0.068 0.000 2.880 246 G HA2 0.007 3.967 3.960 0.001 0.000 0.209 246 G HA3 0.007 3.967 3.960 0.001 0.000 0.209 246 G C 1.190 176.050 174.900 -0.068 0.000 1.157 246 G CA -0.034 45.018 45.100 -0.080 0.000 0.779 246 G HN 0.187 nan 8.290 nan 0.000 0.539 247 I N -0.245 120.289 120.570 -0.059 0.000 2.400 247 I HA 0.037 4.207 4.170 0.001 0.000 0.248 247 I C 2.662 178.715 176.117 -0.106 0.000 1.109 247 I CA 0.377 61.675 61.300 -0.005 0.000 1.425 247 I CB -0.147 37.868 38.000 0.025 0.000 1.094 247 I HN 0.050 nan 8.210 nan 0.000 0.425 248 R N 1.274 121.615 120.500 -0.265 0.000 2.081 248 R HA -0.181 4.159 4.340 0.001 0.000 0.235 248 R C 2.257 178.323 176.300 -0.390 0.000 1.131 248 R CA 1.621 57.462 56.100 -0.431 0.000 0.960 248 R CB -0.162 29.626 30.300 -0.853 0.000 0.856 248 R HN 0.201 nan 8.270 nan 0.000 0.436 249 L N 0.803 121.817 121.223 -0.349 0.000 2.093 249 L HA -0.020 4.321 4.340 0.001 0.000 0.208 249 L C 2.521 179.229 176.870 -0.271 0.000 1.085 249 L CA 1.966 56.613 54.840 -0.322 0.000 0.755 249 L CB -0.949 40.917 42.059 -0.321 0.000 0.904 249 L HN 0.286 nan 8.230 nan 0.000 0.435 250 A N -1.095 121.594 122.820 -0.220 0.000 2.014 250 A HA -0.003 4.317 4.320 0.001 0.000 0.218 250 A C 2.407 179.604 177.584 -0.645 0.000 1.163 250 A CA 1.340 53.260 52.037 -0.194 0.000 0.652 250 A CB -0.609 18.446 19.000 0.092 0.000 0.808 250 A HN 0.360 nan 8.150 nan 0.000 0.449 251 A N -1.194 121.117 122.820 -0.848 0.000 2.016 251 A HA 0.078 4.398 4.320 0.001 0.000 0.217 251 A C 2.098 179.308 177.584 -0.624 0.000 1.162 251 A CA 1.555 52.886 52.037 -1.178 0.000 0.662 251 A CB -0.366 18.206 19.000 -0.713 0.000 0.812 251 A HN 0.488 nan 8.150 nan 0.000 0.450 252 M N -1.163 118.181 119.600 -0.426 0.000 2.200 252 M HA 0.048 4.528 4.480 0.001 0.000 0.265 252 M C 1.995 178.157 176.300 -0.229 0.000 1.066 252 M CA 1.389 56.518 55.300 -0.285 0.000 1.127 252 M CB -0.209 32.238 32.600 -0.255 0.000 1.379 252 M HN 0.398 nan 8.290 nan 0.000 0.420 253 M N -0.773 118.689 119.600 -0.230 0.000 2.476 253 M HA -0.088 4.392 4.480 0.001 0.000 0.262 253 M C 0.509 176.722 176.300 -0.144 0.000 1.079 253 M CA 0.935 56.144 55.300 -0.152 0.000 1.104 253 M CB -0.147 32.384 32.600 -0.115 0.000 1.409 253 M HN 0.196 nan 8.290 nan 0.000 0.467 254 N N -0.118 118.444 118.700 -0.231 0.000 2.328 254 N HA 0.097 4.837 4.740 0.001 0.000 0.247 254 N C 0.162 175.576 175.510 -0.161 0.000 1.165 254 N CA 0.025 52.975 53.050 -0.166 0.000 0.873 254 N CB 0.815 39.218 38.487 -0.141 0.000 1.125 254 N HN 0.149 nan 8.380 nan 0.000 0.513 255 T N 0.000 114.457 114.554 -0.161 0.000 3.816 255 T HA 0.000 4.350 4.350 0.001 0.000 0.228 255 T CA 0.000 62.025 62.100 -0.124 0.000 1.349 255 T CB 0.000 68.790 68.868 -0.129 0.000 0.612 255 T HN 0.000 nan 8.240 nan 0.000 0.658