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 2bel_1_D DATA FIRST_RESID 25 DATA SEQUENCE MEFRPEMLQG KKVIVTGASK GIGREMAYHL AKMGAHVVVT ARSKETLQKV DATA SEQUENCE VSHCLELGAA SAHYIAGTME DMTFAEQFVA QAGKLMGGLD MLILNHITNT DATA SEQUENCE SLNLFHDDIH HVRKSMEVNF LSYVVLTVAA LPMLKQSNGS IVVVSSLAGK DATA SEQUENCE VAYPMVAAYS ASKFALDGFF SSIRKEYSVS RVNVSITLCV LGLIDTETAM DATA SEQUENCE KAVSGIVHMQ AAPKEECALE IIKGGALRQE EVYYDSSLWT TLLIRNPCRK DATA SEQUENCE ILE 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 25 M HA 0.000 nan 4.480 nan 0.000 0.227 25 M C 0.000 176.318 176.300 0.031 0.000 1.140 25 M CA 0.000 55.309 55.300 0.014 0.000 0.988 25 M CB 0.000 32.607 32.600 0.011 0.000 1.302 26 E N 2.107 122.321 120.200 0.023 0.000 2.289 26 E HA 0.357 4.709 4.350 0.004 0.000 0.278 26 E C -0.890 175.745 176.600 0.058 0.000 1.032 26 E CA -0.312 56.115 56.400 0.046 0.000 0.854 26 E CB 1.073 30.788 29.700 0.025 0.000 1.046 26 E HN 0.370 nan 8.360 nan 0.000 0.409 27 F N 5.054 124.997 119.950 -0.012 0.000 2.612 27 F HA 0.167 4.696 4.527 0.004 0.000 0.389 27 F C 0.495 176.288 175.800 -0.012 0.000 1.055 27 F CA 0.293 58.285 58.000 -0.015 0.000 1.232 27 F CB 0.405 39.392 39.000 -0.022 0.000 1.044 27 F HN 0.367 nan 8.300 nan 0.000 0.560 28 R N 7.601 127.552 120.500 -0.915 0.000 2.599 28 R HA 0.288 4.630 4.340 0.004 0.000 0.295 28 R C -2.038 173.591 176.300 -1.119 0.000 0.963 28 R CA -2.197 53.479 56.100 -0.707 0.000 0.883 28 R CB 0.911 31.001 30.300 -0.350 0.000 1.171 28 R HN 0.310 nan 8.270 nan 0.000 0.450 29 P HA -0.141 nan 4.420 nan 0.000 0.219 29 P C 0.310 177.482 177.300 -0.213 0.000 1.146 29 P CA 1.205 64.126 63.100 -0.298 0.000 0.808 29 P CB 0.462 32.141 31.700 -0.035 0.000 0.779 30 E N -0.859 119.215 120.200 -0.210 0.000 2.401 30 E HA -0.072 4.281 4.350 0.004 0.000 0.199 30 E C 2.001 178.526 176.600 -0.125 0.000 1.023 30 E CA 0.801 57.124 56.400 -0.128 0.000 0.859 30 E CB -0.881 28.755 29.700 -0.106 0.000 0.780 30 E HN 0.305 nan 8.360 nan 0.000 0.523 31 M N -0.349 119.130 119.600 -0.203 0.000 2.358 31 M HA -0.114 4.369 4.480 0.004 0.000 0.264 31 M C 0.921 177.202 176.300 -0.031 0.000 1.064 31 M CA 0.853 56.077 55.300 -0.127 0.000 1.093 31 M CB 0.137 32.630 32.600 -0.178 0.000 1.401 31 M HN 0.118 nan 8.290 nan 0.000 0.440 32 L N -0.487 120.731 121.223 -0.008 0.000 2.616 32 L HA 0.165 4.507 4.340 0.004 0.000 0.229 32 L C 0.988 177.873 176.870 0.025 0.000 1.110 32 L CA 0.475 55.342 54.840 0.044 0.000 0.884 32 L CB -0.786 41.331 42.059 0.097 0.000 1.115 32 L HN 0.348 nan 8.230 nan 0.000 0.481 33 Q N 0.442 120.240 119.800 -0.004 0.000 2.274 33 Q HA 0.233 4.576 4.340 0.004 0.000 0.280 33 Q C 1.161 177.163 176.000 0.003 0.000 1.047 33 Q CA 0.977 56.772 55.803 -0.014 0.000 0.907 33 Q CB 0.463 29.185 28.738 -0.027 0.000 1.171 33 Q HN 0.477 nan 8.270 nan 0.000 0.381 34 G N 3.298 112.092 108.800 -0.010 0.000 2.189 34 G HA2 -0.242 3.720 3.960 0.004 0.000 0.267 34 G HA3 -0.242 3.720 3.960 0.004 0.000 0.267 34 G C -0.159 174.852 174.900 0.186 0.000 0.975 34 G CA 0.235 45.372 45.100 0.062 0.000 0.644 34 G HN 0.528 nan 8.290 nan 0.000 0.537 35 K N 0.339 120.814 120.400 0.126 0.000 2.154 35 K HA 0.443 4.765 4.320 0.004 0.000 0.264 35 K C 0.304 177.013 176.600 0.181 0.000 1.008 35 K CA -0.180 56.184 56.287 0.128 0.000 0.937 35 K CB 0.972 33.521 32.500 0.080 0.000 1.002 35 K HN 0.273 nan 8.250 nan 0.000 0.469 36 K N 1.491 121.966 120.400 0.124 0.000 2.389 36 K HA 0.336 4.659 4.320 0.004 0.000 0.261 36 K C -0.958 175.684 176.600 0.070 0.000 1.014 36 K CA -0.496 55.852 56.287 0.101 0.000 0.920 36 K CB 1.302 33.800 32.500 -0.002 0.000 1.149 36 K HN 0.177 nan 8.250 nan 0.000 0.444 37 V N 4.792 124.762 119.914 0.093 0.000 2.531 37 V HA 0.416 4.538 4.120 0.004 0.000 0.301 37 V C -0.182 175.964 176.094 0.086 0.000 1.034 37 V CA -0.919 61.428 62.300 0.078 0.000 0.865 37 V CB 1.657 33.531 31.823 0.084 0.000 0.995 37 V HN 0.646 nan 8.190 nan 0.000 0.424 38 I N 4.362 124.976 120.570 0.074 0.000 2.365 38 I HA 0.437 4.610 4.170 0.004 0.000 0.291 38 I C -0.536 175.648 176.117 0.113 0.000 1.004 38 I CA -0.452 60.920 61.300 0.121 0.000 1.311 38 I CB 1.731 39.808 38.000 0.130 0.000 1.401 38 I HN 0.330 nan 8.210 nan 0.000 0.491 39 V N 4.937 124.932 119.914 0.135 0.000 2.376 39 V HA 0.303 4.425 4.120 0.004 0.000 0.287 39 V C 0.275 176.419 176.094 0.084 0.000 1.015 39 V CA -0.681 61.670 62.300 0.085 0.000 0.834 39 V CB 1.538 33.398 31.823 0.061 0.000 1.001 39 V HN 0.849 nan 8.190 nan 0.000 0.428 40 T N 0.930 115.518 114.554 0.056 0.000 2.902 40 T HA 0.578 4.931 4.350 0.004 0.000 0.280 40 T C 0.996 175.736 174.700 0.067 0.000 0.992 40 T CA 0.341 62.461 62.100 0.034 0.000 1.015 40 T CB 1.457 70.377 68.868 0.087 0.000 1.044 40 T HN 2.009 nan 8.240 nan 0.000 0.520 41 G N 0.469 109.309 108.800 0.066 0.000 2.366 41 G HA2 0.015 3.977 3.960 0.004 0.000 0.299 41 G HA3 0.015 3.977 3.960 0.004 0.000 0.299 41 G C 0.563 175.479 174.900 0.027 0.000 1.020 41 G CA 0.073 45.222 45.100 0.081 0.000 1.026 41 G HN 1.562 nan 8.290 nan 0.000 0.512 42 A N -0.340 122.481 122.820 0.002 0.000 2.465 42 A HA 0.607 4.930 4.320 0.004 0.000 0.255 42 A C 2.118 179.669 177.584 -0.055 0.000 1.274 42 A CA 1.325 53.346 52.037 -0.026 0.000 0.920 42 A CB -0.046 18.953 19.000 -0.000 0.000 1.033 42 A HN 1.543 nan 8.150 nan 0.000 0.516 43 S N 0.307 115.983 115.700 -0.041 0.000 2.470 43 S HA 0.114 4.586 4.470 0.004 0.000 0.225 43 S C 0.779 175.343 174.600 -0.059 0.000 1.006 43 S CA 0.642 58.811 58.200 -0.051 0.000 0.934 43 S CB -0.232 62.942 63.200 -0.044 0.000 0.778 43 S HN 0.726 nan 8.310 nan 0.000 0.517 44 K N -1.508 118.859 120.400 -0.055 0.000 2.454 44 K HA 0.623 4.946 4.320 0.004 0.000 0.279 44 K C 0.717 177.288 176.600 -0.049 0.000 1.020 44 K CA -0.672 55.582 56.287 -0.054 0.000 0.850 44 K CB 0.008 32.491 32.500 -0.029 0.000 1.529 44 K HN 0.312 nan 8.250 nan 0.000 0.390 45 G N 0.903 109.682 108.800 -0.036 0.000 2.614 45 G HA2 -0.346 3.617 3.960 0.004 0.000 0.303 45 G HA3 -0.346 3.617 3.960 0.004 0.000 0.303 45 G C 0.814 175.694 174.900 -0.032 0.000 1.270 45 G CA 0.664 45.752 45.100 -0.020 0.000 0.988 45 G HN 0.664 nan 8.290 nan 0.000 0.551 46 I N 1.840 122.403 120.570 -0.012 0.000 2.394 46 I HA 0.036 4.209 4.170 0.004 0.000 0.251 46 I C 2.974 179.071 176.117 -0.033 0.000 1.136 46 I CA 1.587 62.879 61.300 -0.014 0.000 1.425 46 I CB -0.620 37.383 38.000 0.005 0.000 1.079 46 I HN 0.585 nan 8.210 nan 0.000 0.425 47 G N 0.696 109.476 108.800 -0.033 0.000 2.394 47 G HA2 -0.228 3.734 3.960 0.004 0.000 0.215 47 G HA3 -0.228 3.734 3.960 0.004 0.000 0.215 47 G C 1.756 176.594 174.900 -0.103 0.000 1.165 47 G CA 0.457 45.534 45.100 -0.038 0.000 0.784 47 G HN 0.261 nan 8.290 nan 0.000 0.535 48 R N 0.407 120.807 120.500 -0.167 0.000 2.083 48 R HA -0.103 4.240 4.340 0.004 0.000 0.237 48 R C 2.338 178.307 176.300 -0.552 0.000 1.137 48 R CA 1.701 57.579 56.100 -0.370 0.000 0.951 48 R CB -0.161 29.929 30.300 -0.350 0.000 0.851 48 R HN 0.221 nan 8.270 nan 0.000 0.434 49 E N 0.344 120.366 120.200 -0.296 0.000 2.150 49 E HA -0.198 4.154 4.350 0.004 0.000 0.193 49 E C 2.031 178.594 176.600 -0.062 0.000 0.985 49 E CA 1.326 57.618 56.400 -0.181 0.000 0.814 49 E CB -0.184 29.488 29.700 -0.047 0.000 0.752 49 E HN 0.522 nan 8.360 nan 0.000 0.466 50 M N 0.382 119.973 119.600 -0.014 0.000 2.099 50 M HA -0.103 4.379 4.480 0.004 0.000 0.262 50 M C 2.481 178.815 176.300 0.057 0.000 1.067 50 M CA 1.526 56.866 55.300 0.066 0.000 1.124 50 M CB -0.406 32.212 32.600 0.029 0.000 1.353 50 M HN 0.064 nan 8.290 nan 0.000 0.410 51 A N 0.003 122.806 122.820 -0.028 0.000 1.917 51 A HA -0.204 4.118 4.320 0.004 0.000 0.219 51 A C 1.866 179.534 177.584 0.141 0.000 1.182 51 A CA 1.684 53.737 52.037 0.026 0.000 0.633 51 A CB -1.037 17.942 19.000 -0.034 0.000 0.819 51 A HN 0.460 nan 8.150 nan 0.000 0.448 52 Y N -0.424 119.880 120.300 0.006 0.000 2.200 52 Y HA -0.150 4.403 4.550 0.004 0.000 0.290 52 Y C 2.635 178.500 175.900 -0.058 0.000 1.137 52 Y CA 0.891 58.965 58.100 -0.044 0.000 1.163 52 Y CB -1.230 37.192 38.460 -0.065 0.000 0.988 52 Y HN 0.458 nan 8.280 nan 0.000 0.518 53 H N -0.197 118.980 119.070 0.178 0.000 2.319 53 H HA -0.132 4.427 4.556 0.004 0.000 0.299 53 H C 2.421 177.802 175.328 0.088 0.000 1.092 53 H CA 1.643 57.754 56.048 0.104 0.000 1.302 53 H CB -0.570 29.229 29.762 0.061 0.000 1.373 53 H HN 0.296 nan 8.280 nan 0.000 0.497 54 L N 0.005 121.352 121.223 0.207 0.000 2.046 54 L HA -0.151 4.191 4.340 0.004 0.000 0.208 54 L C 2.923 179.851 176.870 0.097 0.000 1.077 54 L CA 0.974 55.897 54.840 0.139 0.000 0.747 54 L CB -0.501 41.627 42.059 0.115 0.000 0.896 54 L HN 0.202 nan 8.230 nan 0.000 0.432 55 A N 0.586 123.461 122.820 0.093 0.000 1.883 55 A HA -0.274 4.048 4.320 0.004 0.000 0.217 55 A C 2.646 180.233 177.584 0.005 0.000 1.186 55 A CA 2.600 54.660 52.037 0.037 0.000 0.624 55 A CB -0.819 18.204 19.000 0.038 0.000 0.822 55 A HN 0.349 nan 8.150 nan 0.000 0.444 56 K N -0.762 119.654 120.400 0.027 0.000 2.147 56 K HA 0.071 4.393 4.320 0.004 0.000 0.205 56 K C 1.843 178.463 176.600 0.034 0.000 1.049 56 K CA 1.798 58.095 56.287 0.017 0.000 0.936 56 K CB -0.820 31.706 32.500 0.044 0.000 0.722 56 K HN 0.614 nan 8.250 nan 0.000 0.446 57 M N -0.852 118.785 119.600 0.062 0.000 2.619 57 M HA 0.150 4.632 4.480 0.004 0.000 0.251 57 M C 1.408 177.712 176.300 0.007 0.000 1.106 57 M CA 0.938 56.267 55.300 0.049 0.000 1.086 57 M CB 0.480 33.133 32.600 0.089 0.000 1.465 57 M HN 0.589 nan 8.290 nan 0.000 0.506 58 G N 0.808 109.599 108.800 -0.014 0.000 2.137 58 G HA2 -0.186 3.777 3.960 0.004 0.000 0.237 58 G HA3 -0.186 3.777 3.960 0.004 0.000 0.237 58 G C 0.137 174.982 174.900 -0.091 0.000 1.002 58 G CA 0.015 45.080 45.100 -0.059 0.000 0.702 58 G HN 0.688 nan 8.290 nan 0.000 0.515 59 A N 0.103 122.897 122.820 -0.045 0.000 2.346 59 A HA 0.619 4.941 4.320 0.004 0.000 0.252 59 A C 0.556 178.076 177.584 -0.107 0.000 1.089 59 A CA -0.294 51.722 52.037 -0.034 0.000 0.797 59 A CB 0.238 19.268 19.000 0.050 0.000 1.047 59 A HN 0.496 nan 8.150 nan 0.000 0.494 60 H N -0.189 118.907 119.070 0.043 0.000 2.580 60 H HA 0.411 4.970 4.556 0.004 0.000 0.322 60 H C -0.088 175.280 175.328 0.066 0.000 1.082 60 H CA 0.273 56.354 56.048 0.055 0.000 1.383 60 H CB 1.005 30.798 29.762 0.052 0.000 1.450 60 H HN 0.565 nan 8.280 nan 0.000 0.505 61 V N 0.872 120.900 119.914 0.191 0.000 2.735 61 V HA 0.570 4.692 4.120 0.004 0.000 0.310 61 V C -0.384 175.823 176.094 0.189 0.000 1.061 61 V CA -0.873 61.523 62.300 0.161 0.000 0.913 61 V CB 1.958 33.859 31.823 0.130 0.000 1.005 61 V HN 0.393 nan 8.190 nan 0.000 0.428 62 V N 4.660 124.682 119.914 0.180 0.000 2.444 62 V HA 0.646 4.769 4.120 0.004 0.000 0.294 62 V C 0.013 176.264 176.094 0.262 0.000 1.022 62 V CA -0.285 62.147 62.300 0.221 0.000 0.850 62 V CB 1.777 33.684 31.823 0.141 0.000 0.992 62 V HN 1.102 nan 8.190 nan 0.000 0.426 63 V N 2.081 122.161 119.914 0.278 0.000 2.630 63 V HA 0.943 5.065 4.120 0.004 0.000 0.305 63 V C -0.241 175.998 176.094 0.242 0.000 1.046 63 V CA -0.256 62.181 62.300 0.229 0.000 0.934 63 V CB 1.779 33.699 31.823 0.161 0.000 1.003 63 V HN 0.833 nan 8.190 nan 0.000 0.451 64 T N 1.847 116.454 114.554 0.089 0.000 2.900 64 T HA 0.898 5.250 4.350 0.004 0.000 0.303 64 T C -0.587 174.075 174.700 -0.063 0.000 1.142 64 T CA 0.423 62.498 62.100 -0.041 0.000 1.007 64 T CB 1.611 70.175 68.868 -0.507 0.000 1.156 64 T HN 2.170 nan 8.240 nan 0.000 0.490 65 A N 2.640 125.425 122.820 -0.058 0.000 2.410 65 A HA 0.573 4.895 4.320 0.004 0.000 0.300 65 A C 0.173 177.705 177.584 -0.086 0.000 1.077 65 A CA -0.582 51.414 52.037 -0.067 0.000 0.610 65 A CB 0.413 19.392 19.000 -0.035 0.000 1.371 65 A HN 0.766 nan 8.150 nan 0.000 0.510 66 R N 0.097 120.542 120.500 -0.091 0.000 2.240 66 R HA 0.163 4.506 4.340 0.004 0.000 0.203 66 R C -0.053 176.201 176.300 -0.077 0.000 1.011 66 R CA 1.071 57.102 56.100 -0.115 0.000 1.007 66 R CB 0.129 30.370 30.300 -0.100 0.000 0.911 66 R HN 0.456 nan 8.270 nan 0.000 0.468 67 S N 1.497 117.161 115.700 -0.061 0.000 2.464 67 S HA 0.127 4.600 4.470 0.004 0.000 0.313 67 S C 0.656 175.199 174.600 -0.094 0.000 1.078 67 S CA -0.420 57.742 58.200 -0.063 0.000 1.096 67 S CB 1.558 64.724 63.200 -0.057 0.000 1.032 67 S HN 0.192 nan 8.310 nan 0.000 0.498 68 K N 3.251 123.607 120.400 -0.074 0.000 2.044 68 K HA -0.220 4.102 4.320 0.004 0.000 0.210 68 K C 1.841 178.284 176.600 -0.262 0.000 1.049 68 K CA 1.681 57.893 56.287 -0.125 0.000 0.927 68 K CB -0.056 32.459 32.500 0.024 0.000 0.713 68 K HN 0.668 nan 8.250 nan 0.000 0.443 69 E N -0.436 119.680 120.200 -0.140 0.000 2.072 69 E HA -0.151 4.202 4.350 0.004 0.000 0.191 69 E C 1.861 178.377 176.600 -0.140 0.000 0.985 69 E CA 1.708 58.035 56.400 -0.123 0.000 0.801 69 E CB 0.001 29.663 29.700 -0.062 0.000 0.750 69 E HN 0.588 nan 8.360 nan 0.000 0.452 70 T N -0.803 113.678 114.554 -0.122 0.000 2.821 70 T HA -0.100 4.253 4.350 0.004 0.000 0.267 70 T C 2.046 176.666 174.700 -0.133 0.000 1.046 70 T CA 0.804 62.846 62.100 -0.097 0.000 1.139 70 T CB -0.399 68.429 68.868 -0.065 0.000 0.871 70 T HN 0.109 nan 8.240 nan 0.000 0.454 71 L N 0.739 121.825 121.223 -0.228 0.000 2.046 71 L HA -0.114 4.229 4.340 0.004 0.000 0.208 71 L C 3.242 179.894 176.870 -0.364 0.000 1.077 71 L CA 1.584 56.251 54.840 -0.289 0.000 0.747 71 L CB -0.697 41.135 42.059 -0.378 0.000 0.896 71 L HN 0.339 nan 8.230 nan 0.000 0.432 72 Q N 0.216 119.687 119.800 -0.549 0.000 2.077 72 Q HA -0.283 4.060 4.340 0.004 0.000 0.206 72 Q C 2.219 178.180 176.000 -0.065 0.000 0.989 72 Q CA 1.836 57.475 55.803 -0.273 0.000 0.853 72 Q CB -0.205 28.422 28.738 -0.184 0.000 0.907 72 Q HN 0.467 nan 8.270 nan 0.000 0.418 73 K N -0.004 120.362 120.400 -0.056 0.000 2.097 73 K HA -0.124 4.199 4.320 0.004 0.000 0.206 73 K C 2.098 178.757 176.600 0.098 0.000 1.049 73 K CA 1.328 57.624 56.287 0.015 0.000 0.933 73 K CB -0.090 32.409 32.500 -0.001 0.000 0.717 73 K HN 0.021 nan 8.250 nan 0.000 0.442 74 V N 0.777 120.750 119.914 0.098 0.000 2.358 74 V HA -0.205 3.917 4.120 0.004 0.000 0.246 74 V C 2.205 178.446 176.094 0.246 0.000 1.047 74 V CA 1.408 63.844 62.300 0.227 0.000 1.035 74 V CB -0.222 31.655 31.823 0.089 0.000 0.658 74 V HN 0.087 nan 8.190 nan 0.000 0.452 75 V N -0.119 119.883 119.914 0.146 0.000 2.343 75 V HA -0.238 3.885 4.120 0.004 0.000 0.247 75 V C 2.578 178.734 176.094 0.103 0.000 1.051 75 V CA 2.298 64.681 62.300 0.140 0.000 1.036 75 V CB -0.634 31.297 31.823 0.179 0.000 0.654 75 V HN 0.563 nan 8.190 nan 0.000 0.451 76 S N -0.956 114.801 115.700 0.094 0.000 2.359 76 S HA -0.291 4.182 4.470 0.004 0.000 0.224 76 S C 1.985 176.629 174.600 0.074 0.000 1.035 76 S CA 2.054 60.295 58.200 0.069 0.000 1.018 76 S CB -0.464 62.773 63.200 0.061 0.000 0.876 76 S HN 0.772 nan 8.310 nan 0.000 0.448 77 H N 0.446 119.510 119.070 -0.009 0.000 2.357 77 H HA -0.007 4.552 4.556 0.004 0.000 0.301 77 H C 2.210 177.468 175.328 -0.118 0.000 1.082 77 H CA 1.253 57.232 56.048 -0.116 0.000 1.342 77 H CB -0.736 28.873 29.762 -0.255 0.000 1.389 77 H HN 0.366 nan 8.280 nan 0.000 0.511 78 C N 0.050 119.342 119.300 -0.013 0.000 2.413 78 C HA -0.124 4.339 4.460 0.004 0.000 0.276 78 C C 2.947 177.887 174.990 -0.083 0.000 1.248 78 C CA 1.019 60.025 59.018 -0.020 0.000 1.742 78 C CB -1.169 26.638 27.740 0.113 0.000 2.017 78 C HN 0.536 nan 8.230 nan 0.000 0.481 79 L N 0.530 121.719 121.223 -0.056 0.000 2.046 79 L HA -0.182 4.160 4.340 0.004 0.000 0.208 79 L C 2.635 179.447 176.870 -0.097 0.000 1.077 79 L CA 1.672 56.473 54.840 -0.065 0.000 0.747 79 L CB -0.846 41.188 42.059 -0.041 0.000 0.896 79 L HN 0.453 nan 8.230 nan 0.000 0.432 80 E N 0.231 120.355 120.200 -0.127 0.000 2.118 80 E HA -0.219 4.133 4.350 0.004 0.000 0.195 80 E C 2.239 178.719 176.600 -0.200 0.000 0.992 80 E CA 1.046 57.358 56.400 -0.146 0.000 0.804 80 E CB -0.164 29.449 29.700 -0.146 0.000 0.741 80 E HN 0.491 nan 8.360 nan 0.000 0.458 81 L N -0.617 120.425 121.223 -0.301 0.000 2.478 81 L HA 0.041 4.384 4.340 0.004 0.000 0.223 81 L C 1.263 178.048 176.870 -0.142 0.000 1.140 81 L CA 0.616 55.294 54.840 -0.269 0.000 0.842 81 L CB 0.127 41.971 42.059 -0.359 0.000 0.953 81 L HN 0.343 nan 8.230 nan 0.000 0.452 82 G N -0.407 108.324 108.800 -0.115 0.000 2.155 82 G HA2 -0.101 3.861 3.960 0.004 0.000 0.135 82 G HA3 -0.101 3.861 3.960 0.004 0.000 0.135 82 G C 0.204 175.058 174.900 -0.076 0.000 1.023 82 G CA -0.307 44.744 45.100 -0.080 0.000 0.688 82 G HN 0.375 nan 8.290 nan 0.000 0.499 83 A N 0.181 122.956 122.820 -0.076 0.000 2.498 83 A HA 0.773 5.095 4.320 0.004 0.000 0.239 83 A C 1.821 179.334 177.584 -0.119 0.000 1.068 83 A CA 1.020 53.011 52.037 -0.077 0.000 0.766 83 A CB 0.460 19.435 19.000 -0.041 0.000 1.003 83 A HN 1.827 nan 8.150 nan 0.000 0.497 84 A N 2.192 124.883 122.820 -0.215 0.000 1.908 84 A HA 0.207 4.530 4.320 0.004 0.000 0.218 84 A C 1.327 178.783 177.584 -0.213 0.000 1.181 84 A CA 2.066 53.899 52.037 -0.339 0.000 0.627 84 A CB -0.617 17.898 19.000 -0.807 0.000 0.818 84 A HN 2.156 nan 8.150 nan 0.000 0.445 85 S N -3.802 111.826 115.700 -0.119 0.000 2.588 85 S HA 0.723 5.195 4.470 0.004 0.000 0.269 85 S C -0.863 173.754 174.600 0.028 0.000 1.157 85 S CA -0.102 58.130 58.200 0.054 0.000 0.824 85 S CB 1.270 64.666 63.200 0.326 0.000 1.126 85 S HN 1.746 nan 8.310 nan 0.000 0.464 86 A N 1.139 123.883 122.820 -0.127 0.000 2.488 86 A HA 0.830 5.152 4.320 0.004 0.000 0.295 86 A C -1.462 175.911 177.584 -0.352 0.000 1.045 86 A CA -0.587 51.397 52.037 -0.088 0.000 0.703 86 A CB 0.880 19.872 19.000 -0.012 0.000 1.271 86 A HN 0.979 nan 8.150 nan 0.000 0.400 87 H N -0.378 118.772 119.070 0.133 0.000 2.980 87 H HA 0.649 5.207 4.556 0.004 0.000 0.367 87 H C -1.034 174.417 175.328 0.205 0.000 1.206 87 H CA -0.374 55.746 56.048 0.120 0.000 1.126 87 H CB 1.794 31.580 29.762 0.040 0.000 1.838 87 H HN 0.819 nan 8.280 nan 0.000 0.552 88 Y N -0.522 119.917 120.300 0.231 0.000 2.598 88 Y HA 0.812 5.364 4.550 0.003 0.000 0.340 88 Y C -1.332 174.707 175.900 0.232 0.000 1.038 88 Y CA -1.313 56.911 58.100 0.207 0.000 1.100 88 Y CB 1.374 39.916 38.460 0.137 0.000 1.281 88 Y HN 0.433 nan 8.280 nan 0.000 0.488 89 I N 2.524 123.297 120.570 0.339 0.000 2.512 89 I HA 0.597 4.769 4.170 0.004 0.000 0.287 89 I C -0.791 175.556 176.117 0.384 0.000 1.069 89 I CA -1.200 60.289 61.300 0.314 0.000 1.056 89 I CB 1.935 40.240 38.000 0.508 0.000 1.229 89 I HN 0.931 nan 8.210 nan 0.000 0.429 90 A N 4.554 127.567 122.820 0.321 0.000 2.310 90 A HA 0.969 5.291 4.320 0.004 0.000 0.299 90 A C 0.180 177.639 177.584 -0.209 0.000 1.147 90 A CA -0.094 52.019 52.037 0.126 0.000 0.818 90 A CB 1.067 20.153 19.000 0.143 0.000 1.096 90 A HN 0.984 nan 8.150 nan 0.000 0.495 91 G N -0.645 107.822 108.800 -0.554 0.000 2.316 91 G HA2 0.473 4.436 3.960 0.004 0.000 0.296 91 G HA3 0.473 4.436 3.960 0.004 0.000 0.296 91 G C -0.797 173.532 174.900 -0.952 0.000 1.399 91 G CA 0.121 44.441 45.100 -1.300 0.000 0.833 91 G HN 1.067 nan 8.290 nan 0.000 0.565 92 T N 0.797 114.915 114.554 -0.727 0.000 2.767 92 T HA 0.437 4.790 4.350 0.004 0.000 0.284 92 T C 1.490 176.165 174.700 -0.043 0.000 0.973 92 T CA -0.590 61.351 62.100 -0.266 0.000 0.996 92 T CB 0.625 69.408 68.868 -0.142 0.000 0.927 92 T HN 0.357 nan 8.240 nan 0.000 0.456 93 M N 3.442 123.041 119.600 -0.001 0.000 2.686 93 M HA 0.078 4.561 4.480 0.004 0.000 0.246 93 M C 1.539 177.905 176.300 0.109 0.000 1.096 93 M CA 0.728 56.064 55.300 0.059 0.000 1.076 93 M CB -0.904 31.596 32.600 -0.166 0.000 1.504 93 M HN 0.748 nan 8.290 nan 0.000 0.524 94 E N 0.193 120.439 120.200 0.076 0.000 2.268 94 E HA -0.119 4.234 4.350 0.004 0.000 0.195 94 E C 0.360 177.006 176.600 0.077 0.000 0.995 94 E CA 0.518 56.960 56.400 0.070 0.000 0.836 94 E CB 0.117 29.846 29.700 0.048 0.000 0.763 94 E HN 0.306 nan 8.360 nan 0.000 0.491 95 D N -0.105 120.356 120.400 0.103 0.000 2.427 95 D HA 0.063 4.706 4.640 0.004 0.000 0.226 95 D C 0.768 177.162 176.300 0.157 0.000 1.076 95 D CA -0.217 53.856 54.000 0.122 0.000 0.849 95 D CB 0.905 41.780 40.800 0.126 0.000 1.052 95 D HN -0.170 nan 8.370 nan 0.000 0.515 96 M N 2.037 121.698 119.600 0.101 0.000 2.319 96 M HA -0.068 4.415 4.480 0.004 0.000 0.265 96 M C 1.710 178.049 176.300 0.066 0.000 1.068 96 M CA 0.814 56.159 55.300 0.074 0.000 1.118 96 M CB -1.035 31.591 32.600 0.044 0.000 1.395 96 M HN 0.312 nan 8.290 nan 0.000 0.435 97 T N 0.829 115.432 114.554 0.083 0.000 2.746 97 T HA -0.155 4.197 4.350 0.004 0.000 0.267 97 T C 1.548 176.303 174.700 0.092 0.000 1.039 97 T CA 1.323 63.468 62.100 0.076 0.000 1.142 97 T CB -0.464 68.452 68.868 0.080 0.000 0.866 97 T HN 0.353 nan 8.240 nan 0.000 0.444 98 F N 2.288 122.258 119.950 0.033 0.000 2.146 98 F HA 0.126 4.656 4.527 0.004 0.000 0.298 98 F C 2.410 178.258 175.800 0.081 0.000 1.096 98 F CA 0.746 58.773 58.000 0.045 0.000 1.275 98 F CB -0.748 38.260 39.000 0.013 0.000 1.008 98 F HN 0.131 nan 8.300 nan 0.000 0.480 99 A N 0.399 123.136 122.820 -0.138 0.000 1.908 99 A HA -0.242 4.081 4.320 0.004 0.000 0.218 99 A C 2.092 179.603 177.584 -0.122 0.000 1.181 99 A CA 2.136 54.066 52.037 -0.177 0.000 0.627 99 A CB -0.941 18.061 19.000 0.003 0.000 0.818 99 A HN 0.590 nan 8.150 nan 0.000 0.445 100 E N -0.577 119.577 120.200 -0.078 0.000 2.047 100 E HA -0.229 4.124 4.350 0.004 0.000 0.191 100 E C 2.342 178.883 176.600 -0.100 0.000 0.987 100 E CA 1.301 57.664 56.400 -0.061 0.000 0.799 100 E CB -0.250 29.431 29.700 -0.031 0.000 0.752 100 E HN 0.906 nan 8.360 nan 0.000 0.449 101 Q N 0.690 120.424 119.800 -0.111 0.000 2.167 101 Q HA -0.203 4.139 4.340 0.004 0.000 0.202 101 Q C 2.079 177.976 176.000 -0.173 0.000 0.970 101 Q CA 1.111 56.848 55.803 -0.109 0.000 0.855 101 Q CB -0.353 28.360 28.738 -0.041 0.000 0.911 101 Q HN 0.300 nan 8.270 nan 0.000 0.438 102 F N 1.693 121.368 119.950 -0.458 0.000 2.091 102 F HA -0.221 4.308 4.527 0.004 0.000 0.299 102 F C 1.867 177.516 175.800 -0.253 0.000 1.103 102 F CA 1.704 59.422 58.000 -0.470 0.000 1.228 102 F CB -0.483 38.008 39.000 -0.849 0.000 0.984 102 F HN -0.044 nan 8.300 nan 0.000 0.477 103 V N 0.692 120.318 119.914 -0.480 0.000 2.358 103 V HA -0.262 3.860 4.120 0.004 0.000 0.246 103 V C 2.814 178.688 176.094 -0.367 0.000 1.047 103 V CA 1.694 63.706 62.300 -0.481 0.000 1.035 103 V CB -1.686 30.020 31.823 -0.195 0.000 0.658 103 V HN 0.518 nan 8.190 nan 0.000 0.452 104 A N -0.524 122.146 122.820 -0.250 0.000 1.883 104 A HA -0.319 4.003 4.320 0.004 0.000 0.217 104 A C 2.195 179.646 177.584 -0.221 0.000 1.186 104 A CA 2.215 54.138 52.037 -0.190 0.000 0.624 104 A CB -0.510 18.413 19.000 -0.129 0.000 0.822 104 A HN 0.636 nan 8.150 nan 0.000 0.444 105 Q N -0.821 118.825 119.800 -0.257 0.000 2.079 105 Q HA -0.024 4.318 4.340 0.004 0.000 0.200 105 Q C 2.466 178.292 176.000 -0.291 0.000 0.974 105 Q CA 1.224 56.890 55.803 -0.229 0.000 0.840 105 Q CB -0.389 28.248 28.738 -0.169 0.000 0.898 105 Q HN 0.677 nan 8.270 nan 0.000 0.430 106 A N 1.133 123.678 122.820 -0.458 0.000 1.883 106 A HA -0.155 4.168 4.320 0.004 0.000 0.217 106 A C 2.313 179.731 177.584 -0.277 0.000 1.186 106 A CA 1.760 53.544 52.037 -0.421 0.000 0.624 106 A CB -1.387 17.192 19.000 -0.701 0.000 0.822 106 A HN 0.487 nan 8.150 nan 0.000 0.444 107 G N -0.290 108.351 108.800 -0.266 0.000 2.440 107 G HA2 -0.262 3.700 3.960 0.004 0.000 0.218 107 G HA3 -0.262 3.700 3.960 0.004 0.000 0.218 107 G C 1.676 176.476 174.900 -0.166 0.000 1.154 107 G CA 1.164 46.153 45.100 -0.186 0.000 0.767 107 G HN 0.598 nan 8.290 nan 0.000 0.552 108 K N -0.039 120.258 120.400 -0.172 0.000 2.057 108 K HA 0.103 4.426 4.320 0.004 0.000 0.206 108 K C 2.526 179.022 176.600 -0.172 0.000 1.050 108 K CA 0.620 56.817 56.287 -0.151 0.000 0.935 108 K CB -0.336 32.082 32.500 -0.137 0.000 0.715 108 K HN 0.266 nan 8.250 nan 0.000 0.439 109 L N 0.461 121.554 121.223 -0.217 0.000 2.081 109 L HA -0.190 4.153 4.340 0.004 0.000 0.212 109 L C 2.472 179.225 176.870 -0.196 0.000 1.080 109 L CA 1.375 56.043 54.840 -0.287 0.000 0.754 109 L CB -0.237 41.577 42.059 -0.408 0.000 0.893 109 L HN 0.251 nan 8.230 nan 0.000 0.433 110 M N -1.728 117.771 119.600 -0.168 0.000 2.492 110 M HA 0.154 4.636 4.480 0.004 0.000 0.255 110 M C 1.239 177.395 176.300 -0.240 0.000 1.139 110 M CA 0.729 55.907 55.300 -0.202 0.000 1.096 110 M CB 0.541 33.049 32.600 -0.154 0.000 1.360 110 M HN 0.376 nan 8.290 nan 0.000 0.480 111 G N 1.426 110.124 108.800 -0.171 0.000 2.160 111 G HA2 -0.062 3.901 3.960 0.004 0.000 0.244 111 G HA3 -0.062 3.901 3.960 0.004 0.000 0.244 111 G C 0.251 175.076 174.900 -0.126 0.000 1.022 111 G CA 0.076 45.092 45.100 -0.140 0.000 0.741 111 G HN 0.828 nan 8.290 nan 0.000 0.508 112 G N -1.875 106.851 108.800 -0.124 0.000 2.350 112 G HA2 0.545 4.507 3.960 0.004 0.000 0.282 112 G HA3 0.545 4.507 3.960 0.004 0.000 0.282 112 G C -1.744 173.103 174.900 -0.089 0.000 1.314 112 G CA -0.012 45.031 45.100 -0.096 0.000 0.915 112 G HN 1.652 nan 8.290 nan 0.000 0.499 113 L N 0.034 121.220 121.223 -0.062 0.000 2.543 113 L HA 0.691 5.033 4.340 0.004 0.000 0.265 113 L C -0.407 176.452 176.870 -0.018 0.000 0.945 113 L CA -0.484 54.331 54.840 -0.042 0.000 0.869 113 L CB 2.043 44.072 42.059 -0.051 0.000 1.294 113 L HN 0.618 nan 8.230 nan 0.000 0.405 114 D N 3.837 124.238 120.400 0.002 0.000 2.422 114 D HA 0.216 4.859 4.640 0.004 0.000 0.218 114 D C -0.015 176.299 176.300 0.023 0.000 1.047 114 D CA 0.658 54.667 54.000 0.014 0.000 0.885 114 D CB 0.901 41.718 40.800 0.028 0.000 1.035 114 D HN 0.426 nan 8.370 nan 0.000 0.502 115 M N 1.240 120.856 119.600 0.027 0.000 2.277 115 M HA 0.280 4.763 4.480 0.004 0.000 0.282 115 M C -2.235 174.080 176.300 0.027 0.000 1.074 115 M CA -0.757 54.561 55.300 0.030 0.000 0.954 115 M CB 2.641 35.264 32.600 0.039 0.000 1.672 115 M HN -0.184 nan 8.290 nan 0.000 0.471 116 L N 6.877 128.112 121.223 0.020 0.000 2.316 116 L HA 0.623 4.966 4.340 0.004 0.000 0.280 116 L C -1.625 175.234 176.870 -0.018 0.000 1.006 116 L CA -0.066 54.782 54.840 0.013 0.000 0.836 116 L CB 1.149 43.220 42.059 0.020 0.000 1.221 116 L HN 0.677 nan 8.230 nan 0.000 0.418 117 I N 6.589 127.149 120.570 -0.017 0.000 2.306 117 I HA 0.270 4.443 4.170 0.004 0.000 0.288 117 I C -0.670 175.383 176.117 -0.107 0.000 1.036 117 I CA -0.353 60.916 61.300 -0.051 0.000 1.221 117 I CB 0.873 38.864 38.000 -0.016 0.000 1.385 117 I HN 0.460 nan 8.210 nan 0.000 0.472 118 L N 6.631 127.711 121.223 -0.238 0.000 2.264 118 L HA 0.366 4.709 4.340 0.004 0.000 0.287 118 L C 0.461 177.082 176.870 -0.416 0.000 1.039 118 L CA -0.005 54.500 54.840 -0.559 0.000 0.829 118 L CB 0.739 42.185 42.059 -1.022 0.000 1.211 118 L HN 0.602 nan 8.230 nan 0.000 0.427 119 N N 0.443 119.015 118.700 -0.213 0.000 2.200 119 N HA -0.045 4.698 4.740 0.004 0.000 0.233 119 N C 0.533 176.095 175.510 0.087 0.000 1.236 119 N CA -0.321 52.731 53.050 0.004 0.000 0.845 119 N CB 0.499 38.995 38.487 0.015 0.000 1.257 119 N HN 0.635 nan 8.380 nan 0.000 0.472 120 H N 0.356 119.480 119.070 0.091 0.000 2.913 120 H HA 0.289 4.848 4.556 0.004 0.000 0.365 120 H C -0.634 174.835 175.328 0.236 0.000 1.155 120 H CA 0.167 56.298 56.048 0.137 0.000 1.417 120 H CB 0.868 30.681 29.762 0.085 0.000 1.386 120 H HN 0.181 nan 8.280 nan 0.000 0.614 121 I N 0.957 121.659 120.570 0.220 0.000 2.752 121 I HA 0.125 4.298 4.170 0.004 0.000 0.295 121 I C -0.185 176.040 176.117 0.181 0.000 1.219 121 I CA -0.253 61.142 61.300 0.158 0.000 1.030 121 I CB 2.448 40.545 38.000 0.161 0.000 1.259 121 I HN 0.868 nan 8.210 nan 0.000 0.423 122 T N 3.964 118.616 114.554 0.163 0.000 2.898 122 T HA 0.162 4.515 4.350 0.004 0.000 0.301 122 T C 0.097 174.897 174.700 0.167 0.000 1.049 122 T CA -0.009 62.183 62.100 0.154 0.000 1.095 122 T CB 0.130 69.076 68.868 0.130 0.000 0.976 122 T HN 0.654 nan 8.240 nan 0.000 0.539 123 N N 2.228 121.013 118.700 0.142 0.000 2.411 123 N HA 0.080 4.823 4.740 0.004 0.000 0.265 123 N C -1.042 174.556 175.510 0.147 0.000 1.266 123 N CA 0.733 53.853 53.050 0.117 0.000 0.889 123 N CB 0.259 38.795 38.487 0.082 0.000 1.069 123 N HN 0.520 nan 8.380 nan 0.000 0.476 124 T N 1.720 116.335 114.554 0.101 0.000 3.032 124 T HA 0.515 4.868 4.350 0.004 0.000 0.312 124 T C -0.976 173.710 174.700 -0.022 0.000 1.078 124 T CA -0.844 61.309 62.100 0.087 0.000 1.028 124 T CB 1.016 69.986 68.868 0.170 0.000 1.091 124 T HN 0.546 nan 8.240 nan 0.000 0.457 125 S N 2.010 117.671 115.700 -0.064 0.000 2.671 125 S HA 0.783 5.256 4.470 0.004 0.000 0.299 125 S C -0.662 173.894 174.600 -0.072 0.000 1.116 125 S CA -1.119 57.037 58.200 -0.074 0.000 0.912 125 S CB 0.873 64.034 63.200 -0.064 0.000 1.130 125 S HN 0.580 nan 8.310 nan 0.000 0.501 126 L N 2.313 123.496 121.223 -0.067 0.000 2.325 126 L HA 0.430 4.773 4.340 0.004 0.000 0.284 126 L C -0.636 176.220 176.870 -0.022 0.000 1.089 126 L CA -0.085 54.727 54.840 -0.047 0.000 0.836 126 L CB -0.408 41.619 42.059 -0.053 0.000 1.184 126 L HN 0.690 nan 8.230 nan 0.000 0.444 127 N N 2.684 121.384 118.700 -0.001 0.000 2.396 127 N HA 0.508 5.250 4.740 0.004 0.000 0.275 127 N C -1.131 174.393 175.510 0.024 0.000 1.218 127 N CA -0.878 52.180 53.050 0.013 0.000 0.812 127 N CB 1.551 40.044 38.487 0.010 0.000 1.592 127 N HN 0.283 nan 8.380 nan 0.000 0.480 128 L N 0.946 122.168 121.223 -0.001 0.000 2.461 128 L HA 0.243 4.586 4.340 0.004 0.000 0.272 128 L C -0.136 176.633 176.870 -0.167 0.000 1.197 128 L CA -0.053 54.742 54.840 -0.075 0.000 0.836 128 L CB 0.148 42.123 42.059 -0.139 0.000 1.105 128 L HN 0.523 nan 8.230 nan 0.000 0.477 129 F N 2.483 122.274 119.950 -0.265 0.000 2.438 129 F HA 0.202 4.731 4.527 0.004 0.000 0.356 129 F C 0.943 176.508 175.800 -0.391 0.000 1.099 129 F CA 0.136 58.016 58.000 -0.200 0.000 1.185 129 F CB 0.306 39.255 39.000 -0.085 0.000 1.115 129 F HN 0.414 nan 8.300 nan 0.000 0.526 130 H N 3.180 121.783 119.070 -0.779 0.000 2.302 130 H HA 0.148 4.707 4.556 0.004 0.000 0.252 130 H C 0.188 175.019 175.328 -0.828 0.000 1.017 130 H CA 0.855 56.553 56.048 -0.583 0.000 1.404 130 H CB 0.407 30.000 29.762 -0.281 0.000 1.394 130 H HN 0.650 nan 8.280 nan 0.000 0.560 131 D N -0.038 120.023 120.400 -0.565 0.000 2.881 131 D HA -0.014 4.629 4.640 0.004 0.000 0.325 131 D C -0.530 175.663 176.300 -0.178 0.000 1.621 131 D CA -0.156 53.643 54.000 -0.336 0.000 0.785 131 D CB -0.467 40.266 40.800 -0.112 0.000 1.233 131 D HN -0.003 nan 8.370 nan 0.000 0.447 132 D N 1.056 121.310 120.400 -0.244 0.000 2.631 132 D HA 0.232 4.875 4.640 0.004 0.000 0.227 132 D C 1.185 177.632 176.300 0.244 0.000 1.146 132 D CA -0.414 53.618 54.000 0.055 0.000 1.009 132 D CB 0.044 40.899 40.800 0.092 0.000 1.057 132 D HN 0.173 nan 8.370 nan 0.000 0.509 133 I N 1.121 121.820 120.570 0.214 0.000 2.394 133 I HA -0.200 3.972 4.170 0.004 0.000 0.251 133 I C 2.343 178.575 176.117 0.191 0.000 1.136 133 I CA 0.671 62.104 61.300 0.222 0.000 1.425 133 I CB -0.252 37.848 38.000 0.167 0.000 1.079 133 I HN 0.490 nan 8.210 nan 0.000 0.425 134 H N 0.010 119.151 119.070 0.120 0.000 2.353 134 H HA -0.272 4.287 4.556 0.004 0.000 0.300 134 H C 2.265 177.678 175.328 0.141 0.000 1.090 134 H CA 2.251 58.364 56.048 0.108 0.000 1.327 134 H CB 0.031 29.848 29.762 0.091 0.000 1.383 134 H HN 0.430 nan 8.280 nan 0.000 0.508 135 H N 0.328 119.462 119.070 0.108 0.000 2.389 135 H HA -0.052 4.506 4.556 0.004 0.000 0.299 135 H C 2.388 177.747 175.328 0.051 0.000 1.081 135 H CA 1.690 57.778 56.048 0.066 0.000 1.345 135 H CB -0.243 29.602 29.762 0.138 0.000 1.393 135 H HN 0.110 nan 8.280 nan 0.000 0.520 136 V N 0.813 120.717 119.914 -0.016 0.000 2.261 136 V HA -0.260 3.863 4.120 0.004 0.000 0.246 136 V C 2.684 178.705 176.094 -0.122 0.000 1.047 136 V CA 2.296 64.543 62.300 -0.089 0.000 1.015 136 V CB -0.612 31.226 31.823 0.026 0.000 0.642 136 V HN 0.392 nan 8.190 nan 0.000 0.446 137 R N 0.069 120.523 120.500 -0.077 0.000 2.081 137 R HA -0.190 4.152 4.340 0.004 0.000 0.235 137 R C 2.477 178.707 176.300 -0.117 0.000 1.131 137 R CA 1.878 57.932 56.100 -0.077 0.000 0.960 137 R CB -0.226 30.049 30.300 -0.042 0.000 0.856 137 R HN 0.454 nan 8.270 nan 0.000 0.436 138 K N -0.228 120.050 120.400 -0.204 0.000 2.057 138 K HA -0.066 4.257 4.320 0.004 0.000 0.206 138 K C 1.955 178.485 176.600 -0.117 0.000 1.050 138 K CA 1.632 57.812 56.287 -0.179 0.000 0.935 138 K CB 0.056 32.397 32.500 -0.264 0.000 0.715 138 K HN 0.114 nan 8.250 nan 0.000 0.439 139 S N 1.061 116.639 115.700 -0.203 0.000 2.370 139 S HA -0.200 4.272 4.470 0.004 0.000 0.226 139 S C 1.754 176.299 174.600 -0.091 0.000 1.033 139 S CA 1.589 59.688 58.200 -0.168 0.000 1.011 139 S CB -0.208 62.818 63.200 -0.290 0.000 0.852 139 S HN 0.276 nan 8.310 nan 0.000 0.457 140 M N 1.487 121.041 119.600 -0.077 0.000 2.200 140 M HA 0.020 4.502 4.480 0.004 0.000 0.265 140 M C 1.816 178.165 176.300 0.082 0.000 1.066 140 M CA 1.270 56.575 55.300 0.007 0.000 1.127 140 M CB -0.399 32.192 32.600 -0.014 0.000 1.379 140 M HN 0.065 nan 8.290 nan 0.000 0.420 141 E N -0.739 119.480 120.200 0.031 0.000 2.031 141 E HA -0.137 4.215 4.350 0.004 0.000 0.193 141 E C 2.117 178.752 176.600 0.059 0.000 0.994 141 E CA 1.698 58.123 56.400 0.042 0.000 0.800 141 E CB -0.593 29.121 29.700 0.024 0.000 0.752 141 E HN 0.374 nan 8.360 nan 0.000 0.447 142 V N 2.231 122.182 119.914 0.062 0.000 2.446 142 V HA -0.145 3.978 4.120 0.004 0.000 0.244 142 V C 1.735 177.883 176.094 0.090 0.000 1.039 142 V CA 1.414 63.798 62.300 0.139 0.000 1.045 142 V CB -0.409 31.497 31.823 0.140 0.000 0.681 142 V HN 0.152 nan 8.190 nan 0.000 0.459 143 N N -0.839 117.829 118.700 -0.053 0.000 2.354 143 N HA -0.017 4.726 4.740 0.004 0.000 0.179 143 N C 1.348 176.540 175.510 -0.529 0.000 1.021 143 N CA 1.164 54.043 53.050 -0.286 0.000 0.887 143 N CB 0.041 38.393 38.487 -0.226 0.000 0.974 143 N HN 0.584 nan 8.380 nan 0.000 0.437 144 F N -0.144 119.593 119.950 -0.355 0.000 2.463 144 F HA 0.270 4.799 4.527 0.004 0.000 0.271 144 F C 1.756 177.485 175.800 -0.118 0.000 0.888 144 F CA -0.303 57.520 58.000 -0.294 0.000 1.149 144 F CB -0.632 38.246 39.000 -0.203 0.000 1.071 144 F HN -0.174 nan 8.300 nan 0.000 0.802 145 L N 1.187 122.214 121.223 -0.326 0.000 2.042 145 L HA -0.122 4.221 4.340 0.004 0.000 0.210 145 L C 2.593 179.321 176.870 -0.238 0.000 1.076 145 L CA 2.518 57.107 54.840 -0.419 0.000 0.749 145 L CB -1.007 40.995 42.059 -0.095 0.000 0.893 145 L HN 0.447 nan 8.230 nan 0.000 0.432 146 S N -1.918 113.782 115.700 -0.000 0.000 2.399 146 S HA -0.228 4.245 4.470 0.004 0.000 0.231 146 S C 2.022 176.765 174.600 0.239 0.000 1.022 146 S CA 1.054 59.350 58.200 0.160 0.000 0.983 146 S CB -0.985 62.415 63.200 0.332 0.000 0.803 146 S HN 0.490 nan 8.310 nan 0.000 0.480 147 Y N 1.977 122.251 120.300 -0.044 0.000 2.242 147 Y HA 0.041 4.593 4.550 0.004 0.000 0.291 147 Y C 2.752 178.679 175.900 0.046 0.000 1.137 147 Y CA -0.009 58.107 58.100 0.028 0.000 1.181 147 Y CB -1.034 37.439 38.460 0.021 0.000 0.989 147 Y HN 0.152 nan 8.280 nan 0.000 0.527 148 V N -1.247 118.610 119.914 -0.096 0.000 2.307 148 V HA -0.244 3.878 4.120 0.004 0.000 0.245 148 V C 2.351 178.387 176.094 -0.097 0.000 1.045 148 V CA 1.472 63.593 62.300 -0.298 0.000 1.024 148 V CB -1.050 30.267 31.823 -0.843 0.000 0.651 148 V HN 0.181 nan 8.190 nan 0.000 0.449 149 V N -0.000 119.865 119.914 -0.081 0.000 2.252 149 V HA -0.312 3.810 4.120 0.004 0.000 0.249 149 V C 2.368 178.480 176.094 0.030 0.000 1.056 149 V CA 2.306 64.595 62.300 -0.017 0.000 1.022 149 V CB -0.627 31.191 31.823 -0.008 0.000 0.641 149 V HN 0.438 nan 8.190 nan 0.000 0.445 150 L N -0.429 120.832 121.223 0.062 0.000 2.042 150 L HA -0.208 4.134 4.340 0.004 0.000 0.210 150 L C 2.640 179.562 176.870 0.086 0.000 1.076 150 L CA 2.155 57.040 54.840 0.075 0.000 0.749 150 L CB -1.026 41.087 42.059 0.090 0.000 0.893 150 L HN 0.366 nan 8.230 nan 0.000 0.432 151 T N -0.770 113.867 114.554 0.139 0.000 2.746 151 T HA -0.158 4.194 4.350 0.004 0.000 0.267 151 T C 2.006 176.791 174.700 0.142 0.000 1.039 151 T CA 1.330 63.545 62.100 0.192 0.000 1.142 151 T CB -0.239 68.843 68.868 0.357 0.000 0.866 151 T HN 0.052 nan 8.240 nan 0.000 0.444 152 V N 1.725 121.704 119.914 0.107 0.000 2.287 152 V HA -0.202 3.921 4.120 0.004 0.000 0.248 152 V C 2.884 179.004 176.094 0.044 0.000 1.053 152 V CA 1.823 64.170 62.300 0.078 0.000 1.027 152 V CB -1.163 30.692 31.823 0.053 0.000 0.646 152 V HN 0.545 nan 8.190 nan 0.000 0.447 153 A N -0.483 122.353 122.820 0.026 0.000 1.972 153 A HA -0.021 4.302 4.320 0.004 0.000 0.219 153 A C 2.245 179.820 177.584 -0.014 0.000 1.169 153 A CA 1.967 54.001 52.037 -0.005 0.000 0.635 153 A CB -0.496 18.492 19.000 -0.021 0.000 0.810 153 A HN 0.597 nan 8.150 nan 0.000 0.446 154 A N -1.379 121.446 122.820 0.008 0.000 2.147 154 A HA 0.324 4.646 4.320 0.004 0.000 0.211 154 A C 1.876 179.464 177.584 0.007 0.000 1.160 154 A CA 0.827 52.862 52.037 -0.003 0.000 0.781 154 A CB -0.336 18.672 19.000 0.014 0.000 0.842 154 A HN 0.434 nan 8.150 nan 0.000 0.475 155 L N 0.693 121.933 121.223 0.028 0.000 2.046 155 L HA -0.035 4.308 4.340 0.004 0.000 0.208 155 L C -0.828 176.027 176.870 -0.024 0.000 1.077 155 L CA 2.269 57.119 54.840 0.017 0.000 0.747 155 L CB -1.023 41.060 42.059 0.039 0.000 0.896 155 L HN 0.151 nan 8.230 nan 0.000 0.432 156 P HA -0.195 nan 4.420 nan 0.000 0.215 156 P C 2.012 179.287 177.300 -0.042 0.000 1.157 156 P CA 1.825 64.902 63.100 -0.038 0.000 0.874 156 P CB -0.093 31.586 31.700 -0.034 0.000 0.790 157 M N -1.725 117.850 119.600 -0.041 0.000 2.159 157 M HA -0.121 4.361 4.480 0.004 0.000 0.263 157 M C 2.069 178.348 176.300 -0.036 0.000 1.063 157 M CA 1.634 56.908 55.300 -0.044 0.000 1.110 157 M CB -0.823 31.744 32.600 -0.054 0.000 1.374 157 M HN -0.082 nan 8.290 nan 0.000 0.411 158 L N -0.298 120.909 121.223 -0.027 0.000 2.093 158 L HA -0.202 4.141 4.340 0.004 0.000 0.208 158 L C 2.367 179.215 176.870 -0.036 0.000 1.085 158 L CA 1.227 56.056 54.840 -0.018 0.000 0.755 158 L CB -0.554 41.509 42.059 0.006 0.000 0.904 158 L HN 0.256 nan 8.230 nan 0.000 0.435 159 K N 0.055 120.421 120.400 -0.057 0.000 2.097 159 K HA -0.206 4.117 4.320 0.004 0.000 0.206 159 K C 2.168 178.737 176.600 -0.053 0.000 1.049 159 K CA 1.560 57.802 56.287 -0.074 0.000 0.933 159 K CB -0.075 32.370 32.500 -0.091 0.000 0.717 159 K HN 0.495 nan 8.250 nan 0.000 0.442 160 Q N 0.099 119.872 119.800 -0.044 0.000 2.230 160 Q HA -0.055 4.288 4.340 0.004 0.000 0.202 160 Q C 1.628 177.610 176.000 -0.030 0.000 0.963 160 Q CA 1.522 57.303 55.803 -0.037 0.000 0.866 160 Q CB -0.043 28.673 28.738 -0.036 0.000 0.931 160 Q HN 0.187 nan 8.270 nan 0.000 0.452 161 S N 0.397 116.081 115.700 -0.027 0.000 2.558 161 S HA 0.023 4.495 4.470 0.004 0.000 0.217 161 S C 0.370 174.962 174.600 -0.013 0.000 0.975 161 S CA -0.090 58.099 58.200 -0.018 0.000 0.912 161 S CB -0.172 63.020 63.200 -0.014 0.000 0.776 161 S HN 0.345 nan 8.310 nan 0.000 0.526 162 N N 2.108 120.797 118.700 -0.019 0.000 2.714 162 N HA -0.111 4.631 4.740 0.004 0.000 0.252 162 N C 0.421 175.931 175.510 0.000 0.000 1.014 162 N CA 0.924 53.965 53.050 -0.014 0.000 0.735 162 N CB -1.577 36.904 38.487 -0.010 0.000 0.924 162 N HN 0.709 nan 8.380 nan 0.000 0.540 163 G N -1.019 107.782 108.800 0.002 0.000 2.494 163 G HA2 0.574 4.537 3.960 0.004 0.000 0.270 163 G HA3 0.574 4.537 3.960 0.004 0.000 0.270 163 G C -0.305 174.615 174.900 0.034 0.000 1.423 163 G CA -0.070 45.040 45.100 0.016 0.000 1.055 163 G HN 0.222 nan 8.290 nan 0.000 0.536 164 S N -1.158 114.566 115.700 0.040 0.000 2.540 164 S HA 0.523 4.996 4.470 0.004 0.000 0.275 164 S C -0.820 173.811 174.600 0.051 0.000 1.123 164 S CA -0.323 57.908 58.200 0.051 0.000 0.907 164 S CB 1.668 64.892 63.200 0.040 0.000 1.081 164 S HN 0.456 nan 8.310 nan 0.000 0.476 165 I N 2.222 122.831 120.570 0.065 0.000 2.378 165 I HA 0.520 4.692 4.170 0.004 0.000 0.291 165 I C -0.963 175.143 176.117 -0.018 0.000 0.992 165 I CA -0.878 60.445 61.300 0.038 0.000 1.154 165 I CB 1.712 39.777 38.000 0.107 0.000 1.315 165 I HN 0.243 nan 8.210 nan 0.000 0.448 166 V N 7.093 126.969 119.914 -0.062 0.000 2.444 166 V HA 0.392 4.514 4.120 0.004 0.000 0.294 166 V C -0.214 175.797 176.094 -0.140 0.000 1.022 166 V CA -0.672 61.580 62.300 -0.080 0.000 0.850 166 V CB 2.023 33.817 31.823 -0.050 0.000 0.992 166 V HN 0.395 nan 8.190 nan 0.000 0.426 167 V N 5.723 125.544 119.914 -0.155 0.000 2.384 167 V HA 0.411 4.533 4.120 0.004 0.000 0.287 167 V C -0.104 175.971 176.094 -0.032 0.000 1.020 167 V CA -0.633 61.574 62.300 -0.155 0.000 0.850 167 V CB 2.020 33.636 31.823 -0.346 0.000 0.987 167 V HN 0.617 nan 8.190 nan 0.000 0.436 168 V N 4.575 124.516 119.914 0.046 0.000 2.385 168 V HA 0.474 4.597 4.120 0.004 0.000 0.269 168 V C 0.466 176.599 176.094 0.065 0.000 1.043 168 V CA 0.395 62.728 62.300 0.055 0.000 0.906 168 V CB 1.116 32.974 31.823 0.058 0.000 0.995 168 V HN 0.944 nan 8.190 nan 0.000 0.467 169 S N 3.392 119.119 115.700 0.045 0.000 2.993 169 S HA 0.824 5.297 4.470 0.004 0.000 0.281 169 S C -0.237 174.405 174.600 0.070 0.000 1.033 169 S CA -0.056 58.156 58.200 0.021 0.000 0.950 169 S CB 1.920 65.118 63.200 -0.003 0.000 1.349 169 S HN 0.832 nan 8.310 nan 0.000 0.652 170 S N -0.332 115.412 115.700 0.074 0.000 2.537 170 S HA 0.421 4.893 4.470 0.004 0.000 0.270 170 S C 0.116 174.793 174.600 0.128 0.000 1.142 170 S CA -0.561 57.724 58.200 0.143 0.000 0.870 170 S CB 1.142 64.496 63.200 0.258 0.000 1.112 170 S HN 0.637 nan 8.310 nan 0.000 0.466 171 L N 4.185 125.493 121.223 0.141 0.000 2.127 171 L HA 0.147 4.489 4.340 0.004 0.000 0.211 171 L C 2.356 179.390 176.870 0.274 0.000 1.089 171 L CA 2.795 57.730 54.840 0.158 0.000 0.757 171 L CB -0.940 41.210 42.059 0.152 0.000 0.899 171 L HN 0.906 nan 8.230 nan 0.000 0.434 172 A N -1.120 121.911 122.820 0.352 0.000 2.209 172 A HA 0.137 4.460 4.320 0.004 0.000 0.212 172 A C 2.000 179.839 177.584 0.425 0.000 1.158 172 A CA 0.861 53.199 52.037 0.501 0.000 0.742 172 A CB -1.055 18.247 19.000 0.505 0.000 0.790 172 A HN 0.496 nan 8.150 nan 0.000 0.472 173 G N -1.538 107.374 108.800 0.187 0.000 3.233 173 G HA2 0.213 4.176 3.960 0.004 0.000 0.227 173 G HA3 0.213 4.176 3.960 0.004 0.000 0.227 173 G C 1.140 175.663 174.900 -0.628 0.000 1.175 173 G CA 0.085 45.141 45.100 -0.074 0.000 0.781 173 G HN 0.300 nan 8.290 nan 0.000 0.542 174 K N -0.768 119.443 120.400 -0.316 0.000 2.550 174 K HA 0.259 4.581 4.320 0.004 0.000 0.205 174 K C -0.073 176.498 176.600 -0.048 0.000 1.429 174 K CA 0.272 56.339 56.287 -0.366 0.000 0.997 174 K CB 1.536 33.948 32.500 -0.147 0.000 1.328 174 K HN 0.128 nan 8.250 nan 0.000 0.546 175 V N 1.245 121.236 119.914 0.127 0.000 2.914 175 V HA 0.550 4.673 4.120 0.004 0.000 0.314 175 V C -0.804 175.295 176.094 0.008 0.000 1.084 175 V CA -1.452 60.874 62.300 0.044 0.000 0.963 175 V CB 1.832 33.582 31.823 -0.123 0.000 1.025 175 V HN 0.191 nan 8.190 nan 0.000 0.432 176 A N 3.203 125.929 122.820 -0.155 0.000 2.362 176 A HA 0.727 5.049 4.320 0.004 0.000 0.276 176 A C -1.150 176.180 177.584 -0.423 0.000 1.153 176 A CA 0.090 52.023 52.037 -0.173 0.000 0.813 176 A CB -0.144 18.771 19.000 -0.141 0.000 1.081 176 A HN 0.714 nan 8.150 nan 0.000 0.507 177 Y N 2.137 122.466 120.300 0.048 0.000 2.570 177 Y HA 0.567 5.119 4.550 0.004 0.000 0.345 177 Y C -1.795 174.114 175.900 0.015 0.000 1.014 177 Y CA -1.982 56.136 58.100 0.030 0.000 1.063 177 Y CB 1.592 40.077 38.460 0.041 0.000 1.272 177 Y HN 0.568 nan 8.280 nan 0.000 0.477 178 P HA 0.268 nan 4.420 nan 0.000 0.276 178 P C -0.377 176.979 177.300 0.094 0.000 1.252 178 P CA -0.305 62.852 63.100 0.095 0.000 0.802 178 P CB 0.945 32.683 31.700 0.064 0.000 1.035 179 M N -1.669 117.971 119.600 0.066 0.000 2.921 179 M HA -0.171 4.311 4.480 0.004 0.000 0.206 179 M C 0.066 176.405 176.300 0.065 0.000 0.574 179 M CA 0.848 56.180 55.300 0.054 0.000 0.746 179 M CB -2.378 30.238 32.600 0.028 0.000 2.693 179 M HN 0.297 nan 8.290 nan 0.000 0.439 180 V N -4.784 115.191 119.914 0.102 0.000 3.374 180 V HA 0.670 4.792 4.120 0.004 0.000 0.486 180 V C 1.207 177.404 176.094 0.172 0.000 1.595 180 V CA 0.193 62.582 62.300 0.149 0.000 1.863 180 V CB -0.021 31.894 31.823 0.153 0.000 1.242 180 V HN 0.352 nan 8.190 nan 0.000 0.631 181 A N 1.629 124.509 122.820 0.099 0.000 1.851 181 A HA 0.065 4.387 4.320 0.004 0.000 0.216 181 A C 2.420 179.981 177.584 -0.038 0.000 1.195 181 A CA 2.833 54.854 52.037 -0.027 0.000 0.622 181 A CB -0.802 18.108 19.000 -0.150 0.000 0.831 181 A HN 1.381 nan 8.150 nan 0.000 0.444 182 A N -1.834 121.004 122.820 0.031 0.000 1.902 182 A HA -0.095 4.228 4.320 0.004 0.000 0.217 182 A C 2.175 179.766 177.584 0.012 0.000 1.181 182 A CA 1.714 53.735 52.037 -0.028 0.000 0.623 182 A CB -0.868 18.096 19.000 -0.061 0.000 0.818 182 A HN 0.774 nan 8.150 nan 0.000 0.443 183 Y N 1.255 121.559 120.300 0.007 0.000 2.128 183 Y HA -0.220 4.332 4.550 0.004 0.000 0.284 183 Y C 2.736 178.658 175.900 0.037 0.000 1.154 183 Y CA 2.037 60.153 58.100 0.027 0.000 1.149 183 Y CB -0.361 38.148 38.460 0.082 0.000 0.976 183 Y HN 0.300 nan 8.280 nan 0.000 0.505 184 S N 0.498 116.315 115.700 0.195 0.000 2.368 184 S HA -0.225 4.247 4.470 0.004 0.000 0.225 184 S C 2.277 176.912 174.600 0.058 0.000 1.030 184 S CA 1.043 59.338 58.200 0.160 0.000 0.999 184 S CB -0.919 62.373 63.200 0.153 0.000 0.844 184 S HN 0.665 nan 8.310 nan 0.000 0.459 185 A N 2.008 124.779 122.820 -0.083 0.000 1.892 185 A HA -0.194 4.129 4.320 0.004 0.000 0.218 185 A C 2.404 179.916 177.584 -0.120 0.000 1.188 185 A CA 2.387 54.339 52.037 -0.141 0.000 0.631 185 A CB -1.143 17.748 19.000 -0.182 0.000 0.822 185 A HN 0.659 nan 8.150 nan 0.000 0.447 186 S N -0.830 114.778 115.700 -0.152 0.000 2.383 186 S HA -0.105 4.368 4.470 0.004 0.000 0.227 186 S C 1.836 176.338 174.600 -0.164 0.000 1.026 186 S CA 1.274 59.365 58.200 -0.181 0.000 0.981 186 S CB -0.177 62.915 63.200 -0.180 0.000 0.818 186 S HN 0.447 nan 8.310 nan 0.000 0.472 187 K N 0.623 120.914 120.400 -0.183 0.000 2.116 187 K HA 0.215 4.537 4.320 0.004 0.000 0.203 187 K C 1.657 178.240 176.600 -0.027 0.000 1.052 187 K CA 0.628 56.821 56.287 -0.157 0.000 0.952 187 K CB -0.748 31.596 32.500 -0.261 0.000 0.729 187 K HN 0.438 nan 8.250 nan 0.000 0.446 188 F N 1.682 121.556 119.950 -0.126 0.000 2.134 188 F HA -0.171 4.358 4.527 0.004 0.000 0.299 188 F C 2.409 178.148 175.800 -0.102 0.000 1.097 188 F CA 1.285 59.233 58.000 -0.087 0.000 1.264 188 F CB -0.654 38.289 39.000 -0.094 0.000 1.001 188 F HN 0.014 nan 8.300 nan 0.000 0.479 189 A N 0.051 122.851 122.820 -0.035 0.000 1.908 189 A HA -0.173 4.149 4.320 0.004 0.000 0.218 189 A C 2.270 179.842 177.584 -0.019 0.000 1.181 189 A CA 1.588 53.454 52.037 -0.285 0.000 0.627 189 A CB -1.105 17.325 19.000 -0.949 0.000 0.818 189 A HN 0.399 nan 8.150 nan 0.000 0.445 190 L N -0.728 120.596 121.223 0.168 0.000 2.046 190 L HA -0.199 4.143 4.340 0.004 0.000 0.208 190 L C 2.470 179.591 176.870 0.418 0.000 1.077 190 L CA 1.613 56.736 54.840 0.471 0.000 0.747 190 L CB -0.594 41.621 42.059 0.259 0.000 0.896 190 L HN 0.380 nan 8.230 nan 0.000 0.432 191 D N 0.205 120.708 120.400 0.172 0.000 2.092 191 D HA -0.169 4.473 4.640 0.004 0.000 0.193 191 D C 2.098 178.476 176.300 0.130 0.000 0.994 191 D CA 1.645 55.710 54.000 0.109 0.000 0.828 191 D CB -0.246 40.523 40.800 -0.052 0.000 0.963 191 D HN 0.236 nan 8.370 nan 0.000 0.450 192 G N -0.710 108.153 108.800 0.106 0.000 2.440 192 G HA2 -0.290 3.672 3.960 0.004 0.000 0.218 192 G HA3 -0.290 3.672 3.960 0.004 0.000 0.218 192 G C 1.665 176.625 174.900 0.099 0.000 1.154 192 G CA 0.798 45.946 45.100 0.080 0.000 0.767 192 G HN 0.361 nan 8.290 nan 0.000 0.552 193 F N 0.236 120.218 119.950 0.053 0.000 2.098 193 F HA 0.198 4.728 4.527 0.005 0.000 0.294 193 F C 2.312 178.013 175.800 -0.164 0.000 1.107 193 F CA 1.081 59.057 58.000 -0.039 0.000 1.234 193 F CB -0.108 38.909 39.000 0.028 0.000 1.002 193 F HN 0.105 nan 8.300 nan 0.000 0.472 194 F N -0.103 119.984 119.950 0.228 0.000 2.259 194 F HA -0.117 4.412 4.527 0.004 0.000 0.298 194 F C 2.535 178.294 175.800 -0.069 0.000 1.088 194 F CA 1.326 59.377 58.000 0.084 0.000 1.358 194 F CB -0.683 38.422 39.000 0.175 0.000 1.040 194 F HN -0.136 nan 8.300 nan 0.000 0.505 195 S N -1.228 114.529 115.700 0.095 0.000 2.461 195 S HA -0.144 4.329 4.470 0.004 0.000 0.228 195 S C 2.179 176.728 174.600 -0.086 0.000 1.005 195 S CA 1.043 59.249 58.200 0.010 0.000 0.942 195 S CB -0.246 62.968 63.200 0.024 0.000 0.776 195 S HN 0.345 nan 8.310 nan 0.000 0.514 196 S N 2.170 117.772 115.700 -0.162 0.000 2.362 196 S HA -0.015 4.457 4.470 0.004 0.000 0.221 196 S C 1.978 176.373 174.600 -0.341 0.000 1.032 196 S CA 1.039 59.100 58.200 -0.231 0.000 0.973 196 S CB -0.454 62.593 63.200 -0.255 0.000 0.849 196 S HN 0.628 nan 8.310 nan 0.000 0.465 197 I N -0.022 120.227 120.570 -0.534 0.000 2.361 197 I HA -0.066 4.106 4.170 0.004 0.000 0.251 197 I C 2.492 178.183 176.117 -0.711 0.000 1.133 197 I CA 1.430 62.313 61.300 -0.695 0.000 1.413 197 I CB -0.544 36.924 38.000 -0.887 0.000 1.073 197 I HN 0.202 nan 8.210 nan 0.000 0.424 198 R N 1.593 121.848 120.500 -0.408 0.000 2.103 198 R HA -0.183 4.160 4.340 0.004 0.000 0.242 198 R C 2.243 178.477 176.300 -0.109 0.000 1.142 198 R CA 1.734 57.712 56.100 -0.203 0.000 0.960 198 R CB -0.107 30.159 30.300 -0.056 0.000 0.858 198 R HN 0.374 nan 8.270 nan 0.000 0.439 199 K N 0.539 120.870 120.400 -0.114 0.000 2.097 199 K HA -0.141 4.182 4.320 0.004 0.000 0.205 199 K C 1.969 178.544 176.600 -0.042 0.000 1.050 199 K CA 1.463 57.714 56.287 -0.060 0.000 0.938 199 K CB -0.132 32.328 32.500 -0.067 0.000 0.718 199 K HN 0.437 nan 8.250 nan 0.000 0.442 200 E N -0.105 120.037 120.200 -0.098 0.000 2.051 200 E HA -0.183 4.170 4.350 0.004 0.000 0.192 200 E C 2.019 178.707 176.600 0.146 0.000 0.991 200 E CA 1.136 57.525 56.400 -0.018 0.000 0.799 200 E CB -0.189 29.464 29.700 -0.079 0.000 0.748 200 E HN 0.264 nan 8.360 nan 0.000 0.449 201 Y N 0.675 120.961 120.300 -0.023 0.000 2.224 201 Y HA -0.160 4.392 4.550 0.004 0.000 0.289 201 Y C 2.764 178.662 175.900 -0.004 0.000 1.146 201 Y CA 0.966 59.061 58.100 -0.008 0.000 1.182 201 Y CB -1.102 37.362 38.460 0.006 0.000 0.983 201 Y HN 0.041 nan 8.280 nan 0.000 0.524 202 S N -0.462 115.332 115.700 0.157 0.000 2.368 202 S HA -0.107 4.365 4.470 0.004 0.000 0.225 202 S C 2.107 176.741 174.600 0.056 0.000 1.030 202 S CA 1.462 59.712 58.200 0.083 0.000 0.999 202 S CB -0.567 62.663 63.200 0.051 0.000 0.844 202 S HN 0.144 nan 8.310 nan 0.000 0.459 203 V N 2.030 121.976 119.914 0.053 0.000 2.535 203 V HA 0.023 4.145 4.120 0.004 0.000 0.246 203 V C 2.411 178.527 176.094 0.036 0.000 1.045 203 V CA 1.587 63.907 62.300 0.033 0.000 1.058 203 V CB -0.381 31.455 31.823 0.022 0.000 0.689 203 V HN 0.765 nan 8.190 nan 0.000 0.461 204 S N -0.214 115.519 115.700 0.056 0.000 2.754 204 S HA -0.014 4.459 4.470 0.004 0.000 0.223 204 S C 0.827 175.439 174.600 0.021 0.000 0.951 204 S CA -0.085 58.139 58.200 0.041 0.000 0.954 204 S CB -0.414 62.820 63.200 0.057 0.000 0.780 204 S HN 0.382 nan 8.310 nan 0.000 0.509 205 R N -0.601 119.914 120.500 0.025 0.000 3.184 205 R HA -0.102 4.240 4.340 0.004 0.000 0.242 205 R C -0.126 176.161 176.300 -0.021 0.000 0.907 205 R CA 0.757 56.863 56.100 0.009 0.000 0.618 205 R CB -3.148 27.152 30.300 0.002 0.000 1.016 205 R HN 0.521 nan 8.270 nan 0.000 0.469 206 V N 1.532 121.422 119.914 -0.040 0.000 2.348 206 V HA 0.245 4.368 4.120 0.004 0.000 0.270 206 V C 0.803 176.837 176.094 -0.100 0.000 1.037 206 V CA -0.511 61.699 62.300 -0.150 0.000 0.872 206 V CB 1.634 33.212 31.823 -0.409 0.000 1.002 206 V HN 0.505 nan 8.190 nan 0.000 0.464 207 N N 5.112 123.769 118.700 -0.072 0.000 3.303 207 N HA 0.155 4.898 4.740 0.004 0.000 0.304 207 N C -0.812 174.686 175.510 -0.020 0.000 1.302 207 N CA 0.135 53.172 53.050 -0.022 0.000 1.213 207 N CB 0.224 38.702 38.487 -0.015 0.000 1.481 207 N HN 0.405 nan 8.380 nan 0.000 0.546 208 V N 1.378 121.285 119.914 -0.011 0.000 2.407 208 V HA 0.340 4.462 4.120 0.004 0.000 0.291 208 V C 0.120 176.302 176.094 0.148 0.000 1.018 208 V CA -0.968 61.356 62.300 0.040 0.000 0.842 208 V CB 1.303 33.115 31.823 -0.017 0.000 0.996 208 V HN 0.511 nan 8.190 nan 0.000 0.426 209 S N 5.904 121.669 115.700 0.109 0.000 2.592 209 S HA 0.700 5.172 4.470 0.004 0.000 0.271 209 S C -0.496 174.182 174.600 0.130 0.000 1.326 209 S CA -0.451 57.815 58.200 0.110 0.000 1.024 209 S CB 0.949 64.188 63.200 0.064 0.000 0.921 209 S HN 0.516 nan 8.310 nan 0.000 0.527 210 I N 1.779 122.416 120.570 0.112 0.000 2.468 210 I HA 0.258 4.431 4.170 0.004 0.000 0.284 210 I C -0.537 175.606 176.117 0.043 0.000 1.038 210 I CA -0.345 61.014 61.300 0.099 0.000 1.083 210 I CB 2.130 40.220 38.000 0.150 0.000 1.223 210 I HN 0.614 nan 8.210 nan 0.000 0.443 211 T N 6.991 121.548 114.554 0.006 0.000 2.758 211 T HA 0.470 4.823 4.350 0.004 0.000 0.285 211 T C -0.537 174.142 174.700 -0.036 0.000 0.981 211 T CA -0.325 61.764 62.100 -0.018 0.000 0.965 211 T CB 1.237 70.089 68.868 -0.027 0.000 0.927 211 T HN 0.233 nan 8.240 nan 0.000 0.448 212 L N 4.366 125.576 121.223 -0.022 0.000 2.282 212 L HA 0.564 4.906 4.340 0.004 0.000 0.288 212 L C -0.767 176.103 176.870 0.000 0.000 1.033 212 L CA -0.379 54.453 54.840 -0.014 0.000 0.807 212 L CB 0.432 42.502 42.059 0.018 0.000 1.209 212 L HN 0.710 nan 8.230 nan 0.000 0.423 213 C N 4.804 124.112 119.300 0.013 0.000 2.273 213 C HA 0.555 5.018 4.460 0.004 0.000 0.328 213 C C 0.075 175.124 174.990 0.100 0.000 1.275 213 C CA -1.080 57.966 59.018 0.047 0.000 1.704 213 C CB 0.481 28.240 27.740 0.032 0.000 2.326 213 C HN 0.543 nan 8.230 nan 0.000 0.517 214 V N 5.877 125.898 119.914 0.179 0.000 2.318 214 V HA 0.342 4.464 4.120 0.004 0.000 0.271 214 V C 0.010 176.228 176.094 0.206 0.000 1.030 214 V CA -0.038 62.381 62.300 0.199 0.000 0.844 214 V CB 0.437 32.419 31.823 0.266 0.000 1.015 214 V HN 0.700 nan 8.190 nan 0.000 0.460 215 L N 4.252 125.571 121.223 0.160 0.000 2.317 215 L HA 0.691 5.033 4.340 0.004 0.000 0.281 215 L C 1.131 178.068 176.870 0.113 0.000 1.024 215 L CA -0.310 54.630 54.840 0.166 0.000 0.810 215 L CB 1.623 43.778 42.059 0.159 0.000 1.240 215 L HN 0.692 nan 8.230 nan 0.000 0.427 216 G N 1.848 110.698 108.800 0.082 0.000 2.489 216 G HA2 0.259 4.222 3.960 0.004 0.000 0.271 216 G HA3 0.259 4.222 3.960 0.004 0.000 0.271 216 G C -0.448 174.461 174.900 0.015 0.000 1.427 216 G CA -0.691 44.420 45.100 0.019 0.000 1.057 216 G HN 0.423 nan 8.290 nan 0.000 0.532 217 L N 0.610 121.817 121.223 -0.027 0.000 2.562 217 L HA 0.209 4.551 4.340 0.004 0.000 0.271 217 L C -0.285 176.593 176.870 0.014 0.000 1.167 217 L CA -0.048 54.769 54.840 -0.038 0.000 0.917 217 L CB -0.257 41.756 42.059 -0.075 0.000 1.187 217 L HN 0.110 nan 8.230 nan 0.000 0.482 218 I N 4.413 125.002 120.570 0.032 0.000 2.493 218 I HA 0.236 4.408 4.170 0.004 0.000 0.298 218 I C 0.277 176.413 176.117 0.030 0.000 0.998 218 I CA -0.749 60.594 61.300 0.072 0.000 1.137 218 I CB 1.473 39.532 38.000 0.098 0.000 1.310 218 I HN 0.593 nan 8.210 nan 0.000 0.445 219 D N 2.381 122.807 120.400 0.045 0.000 3.008 219 D HA -0.007 4.635 4.640 0.004 0.000 0.242 219 D C 0.459 176.768 176.300 0.016 0.000 1.222 219 D CA -0.331 53.684 54.000 0.025 0.000 0.883 219 D CB -0.636 40.190 40.800 0.043 0.000 1.110 219 D HN 0.558 nan 8.370 nan 0.000 0.455 220 T N -4.254 110.304 114.554 0.007 0.000 2.904 220 T HA 0.133 4.486 4.350 0.004 0.000 0.290 220 T C 1.103 175.798 174.700 -0.008 0.000 1.018 220 T CA -0.578 61.524 62.100 0.003 0.000 1.075 220 T CB 1.915 70.786 68.868 0.005 0.000 0.986 220 T HN -0.034 nan 8.240 nan 0.000 0.523 221 E N 1.301 121.497 120.200 -0.006 0.000 2.118 221 E HA -0.122 4.230 4.350 0.004 0.000 0.195 221 E C 2.429 179.019 176.600 -0.017 0.000 0.992 221 E CA 1.869 58.264 56.400 -0.009 0.000 0.804 221 E CB -1.136 28.560 29.700 -0.006 0.000 0.741 221 E HN 0.878 nan 8.360 nan 0.000 0.458 222 T N 0.125 114.671 114.554 -0.014 0.000 2.674 222 T HA -0.117 4.235 4.350 0.004 0.000 0.265 222 T C 2.125 176.800 174.700 -0.041 0.000 1.039 222 T CA 1.386 63.474 62.100 -0.019 0.000 1.150 222 T CB -0.508 68.357 68.868 -0.005 0.000 0.864 222 T HN 0.446 nan 8.240 nan 0.000 0.427 223 A N 1.754 124.545 122.820 -0.048 0.000 1.933 223 A HA -0.071 4.251 4.320 0.004 0.000 0.218 223 A C 2.303 179.819 177.584 -0.114 0.000 1.175 223 A CA 1.379 53.364 52.037 -0.086 0.000 0.628 223 A CB -0.554 18.399 19.000 -0.079 0.000 0.814 223 A HN 0.297 nan 8.150 nan 0.000 0.444 224 M N -0.274 119.274 119.600 -0.086 0.000 2.132 224 M HA -0.083 4.400 4.480 0.004 0.000 0.263 224 M C 2.085 178.345 176.300 -0.067 0.000 1.065 224 M CA 1.924 57.171 55.300 -0.089 0.000 1.122 224 M CB -1.261 31.316 32.600 -0.040 0.000 1.365 224 M HN 0.586 nan 8.290 nan 0.000 0.411 225 K N 0.484 120.856 120.400 -0.046 0.000 2.063 225 K HA -0.124 4.198 4.320 0.004 0.000 0.208 225 K C 1.944 178.515 176.600 -0.049 0.000 1.048 225 K CA 1.717 57.982 56.287 -0.036 0.000 0.928 225 K CB -0.071 32.414 32.500 -0.027 0.000 0.713 225 K HN 0.222 nan 8.250 nan 0.000 0.442 226 A N 0.782 123.560 122.820 -0.069 0.000 1.972 226 A HA -0.092 4.231 4.320 0.004 0.000 0.219 226 A C 1.990 179.517 177.584 -0.095 0.000 1.169 226 A CA 1.676 53.664 52.037 -0.083 0.000 0.635 226 A CB -0.429 18.509 19.000 -0.104 0.000 0.810 226 A HN 0.334 nan 8.150 nan 0.000 0.446 227 V N -3.405 116.432 119.914 -0.128 0.000 3.596 227 V HA 0.153 4.276 4.120 0.004 0.000 0.289 227 V C 1.725 177.787 176.094 -0.053 0.000 1.336 227 V CA 1.034 63.248 62.300 -0.144 0.000 1.137 227 V CB -0.577 31.050 31.823 -0.326 0.000 0.966 227 V HN 0.364 nan 8.190 nan 0.000 0.428 228 S N 2.260 117.945 115.700 -0.026 0.000 2.378 228 S HA -0.181 4.292 4.470 0.004 0.000 0.229 228 S C 2.003 176.632 174.600 0.048 0.000 1.052 228 S CA 2.707 60.923 58.200 0.027 0.000 1.084 228 S CB -0.900 62.304 63.200 0.007 0.000 0.950 228 S HN 0.860 nan 8.310 nan 0.000 0.440 229 G N 1.882 110.696 108.800 0.023 0.000 2.414 229 G HA2 0.121 4.084 3.960 0.004 0.000 0.215 229 G HA3 0.121 4.084 3.960 0.004 0.000 0.215 229 G C 0.788 175.714 174.900 0.042 0.000 1.188 229 G CA 1.013 46.127 45.100 0.025 0.000 0.783 229 G HN 0.840 nan 8.290 nan 0.000 0.537 230 I N 0.468 121.066 120.570 0.046 0.000 2.575 230 I HA 0.736 4.909 4.170 0.004 0.000 0.285 230 I C 0.880 177.063 176.117 0.111 0.000 1.085 230 I CA -0.739 60.592 61.300 0.051 0.000 1.403 230 I CB -0.090 37.920 38.000 0.017 0.000 1.409 230 I HN 0.638 nan 8.210 nan 0.000 0.557 231 V N 6.118 126.069 119.914 0.062 0.000 2.390 231 V HA 0.496 4.618 4.120 0.004 0.000 0.260 231 V C 0.199 176.323 176.094 0.050 0.000 1.043 231 V CA 0.311 62.628 62.300 0.029 0.000 1.047 231 V CB -1.521 30.301 31.823 -0.002 0.000 1.066 231 V HN 1.361 nan 8.190 nan 0.000 0.481 232 H N 3.411 122.464 119.070 -0.028 0.000 2.771 232 H HA 0.877 5.436 4.556 0.004 0.000 0.367 232 H C -0.050 175.261 175.328 -0.029 0.000 1.172 232 H CA -1.099 54.928 56.048 -0.035 0.000 1.186 232 H CB 1.242 30.977 29.762 -0.044 0.000 1.790 232 H HN 0.696 nan 8.280 nan 0.000 0.556 233 M N 0.057 119.677 119.600 0.033 0.000 2.114 233 M HA 0.258 4.740 4.480 0.004 0.000 0.280 233 M C 0.077 176.428 176.300 0.085 0.000 1.209 233 M CA -0.957 54.341 55.300 -0.004 0.000 1.044 233 M CB 0.038 32.642 32.600 0.006 0.000 1.404 233 M HN 0.882 nan 8.290 nan 0.000 0.499 234 Q N 1.455 121.276 119.800 0.036 0.000 2.269 234 Q HA 0.402 4.745 4.340 0.004 0.000 0.300 234 Q C -0.974 175.084 176.000 0.095 0.000 1.070 234 Q CA 0.563 56.406 55.803 0.067 0.000 0.957 234 Q CB 0.181 28.934 28.738 0.025 0.000 1.131 234 Q HN 0.791 nan 8.270 nan 0.000 0.377 235 A N 3.797 126.690 122.820 0.122 0.000 2.388 235 A HA 0.611 4.933 4.320 0.004 0.000 0.257 235 A C -0.133 177.488 177.584 0.062 0.000 1.095 235 A CA 0.031 52.110 52.037 0.070 0.000 0.791 235 A CB 0.314 19.340 19.000 0.044 0.000 1.029 235 A HN 0.966 nan 8.150 nan 0.000 0.489 236 A N 3.516 126.373 122.820 0.061 0.000 2.332 236 A HA 0.660 4.982 4.320 0.004 0.000 0.258 236 A C -2.486 175.198 177.584 0.166 0.000 1.087 236 A CA -1.472 50.628 52.037 0.105 0.000 0.802 236 A CB -0.260 18.792 19.000 0.087 0.000 1.042 236 A HN 0.616 nan 8.150 nan 0.000 0.489 237 P HA 0.196 nan 4.420 nan 0.000 0.280 237 P C 0.109 177.494 177.300 0.142 0.000 1.244 237 P CA -0.413 62.777 63.100 0.150 0.000 0.784 237 P CB 0.889 32.669 31.700 0.135 0.000 0.913 238 K N 2.090 122.543 120.400 0.088 0.000 2.211 238 K HA -0.160 4.163 4.320 0.004 0.000 0.203 238 K C 0.844 177.466 176.600 0.036 0.000 1.050 238 K CA 1.489 57.806 56.287 0.050 0.000 0.945 238 K CB -0.300 32.222 32.500 0.036 0.000 0.732 238 K HN 0.173 nan 8.250 nan 0.000 0.451 239 E N 1.545 121.788 120.200 0.072 0.000 2.047 239 E HA -0.143 4.210 4.350 0.004 0.000 0.191 239 E C 1.867 178.573 176.600 0.176 0.000 0.987 239 E CA 1.555 58.038 56.400 0.139 0.000 0.799 239 E CB -0.040 29.737 29.700 0.128 0.000 0.752 239 E HN 0.410 nan 8.360 nan 0.000 0.449 240 E N 0.055 120.288 120.200 0.054 0.000 2.072 240 E HA -0.131 4.221 4.350 0.004 0.000 0.191 240 E C 2.027 178.369 176.600 -0.430 0.000 0.985 240 E CA 0.884 57.239 56.400 -0.075 0.000 0.801 240 E CB -0.551 29.187 29.700 0.063 0.000 0.750 240 E HN 0.270 nan 8.360 nan 0.000 0.452 241 C N 0.781 119.704 119.300 -0.629 0.000 2.367 241 C HA -0.264 4.198 4.460 0.004 0.000 0.276 241 C C 2.818 177.533 174.990 -0.458 0.000 1.195 241 C CA 1.643 60.094 59.018 -0.945 0.000 1.756 241 C CB -1.128 26.400 27.740 -0.354 0.000 2.046 241 C HN 0.523 nan 8.230 nan 0.000 0.453 242 A N -0.219 122.484 122.820 -0.195 0.000 1.917 242 A HA -0.174 4.149 4.320 0.004 0.000 0.219 242 A C 2.097 179.589 177.584 -0.154 0.000 1.182 242 A CA 2.106 54.102 52.037 -0.069 0.000 0.633 242 A CB -0.895 18.172 19.000 0.112 0.000 0.819 242 A HN 0.681 nan 8.150 nan 0.000 0.448 243 L N -0.203 120.837 121.223 -0.304 0.000 2.046 243 L HA -0.125 4.217 4.340 0.004 0.000 0.208 243 L C 2.153 178.765 176.870 -0.431 0.000 1.077 243 L CA 2.313 56.829 54.840 -0.540 0.000 0.747 243 L CB -0.735 40.914 42.059 -0.685 0.000 0.896 243 L HN 0.369 nan 8.230 nan 0.000 0.432 244 E N -0.190 119.777 120.200 -0.389 0.000 2.150 244 E HA -0.173 4.179 4.350 0.004 0.000 0.193 244 E C 2.352 178.808 176.600 -0.240 0.000 0.985 244 E CA 1.423 57.636 56.400 -0.311 0.000 0.814 244 E CB -0.259 29.279 29.700 -0.271 0.000 0.752 244 E HN 0.590 nan 8.360 nan 0.000 0.466 245 I N 0.715 121.155 120.570 -0.216 0.000 2.142 245 I HA -0.271 3.902 4.170 0.004 0.000 0.240 245 I C 2.427 178.462 176.117 -0.136 0.000 1.078 245 I CA 0.953 62.172 61.300 -0.136 0.000 1.343 245 I CB -0.303 37.639 38.000 -0.098 0.000 1.046 245 I HN 0.025 nan 8.210 nan 0.000 0.405 246 I N 0.780 121.255 120.570 -0.158 0.000 2.127 246 I HA -0.341 3.831 4.170 0.004 0.000 0.241 246 I C 2.584 178.580 176.117 -0.202 0.000 1.075 246 I CA 1.611 62.832 61.300 -0.132 0.000 1.334 246 I CB -0.475 37.460 38.000 -0.109 0.000 1.040 246 I HN 0.166 nan 8.210 nan 0.000 0.405 247 K N 0.705 120.830 120.400 -0.458 0.000 2.044 247 K HA -0.184 4.138 4.320 0.004 0.000 0.210 247 K C 2.199 178.669 176.600 -0.218 0.000 1.049 247 K CA 1.752 57.653 56.287 -0.643 0.000 0.927 247 K CB -0.802 31.186 32.500 -0.853 0.000 0.713 247 K HN 0.512 nan 8.250 nan 0.000 0.443 248 G N 1.074 109.770 108.800 -0.174 0.000 2.446 248 G HA2 -0.252 3.710 3.960 0.004 0.000 0.217 248 G HA3 -0.252 3.710 3.960 0.004 0.000 0.217 248 G C 1.641 176.512 174.900 -0.048 0.000 1.168 248 G CA 1.151 46.194 45.100 -0.095 0.000 0.771 248 G HN 0.440 nan 8.290 nan 0.000 0.551 249 G N 0.925 109.700 108.800 -0.042 0.000 2.402 249 G HA2 0.083 4.046 3.960 0.004 0.000 0.216 249 G HA3 0.083 4.046 3.960 0.004 0.000 0.216 249 G C 2.038 176.955 174.900 0.029 0.000 1.162 249 G CA 1.465 46.561 45.100 -0.007 0.000 0.777 249 G HN 0.662 nan 8.290 nan 0.000 0.539 250 A N 0.426 123.282 122.820 0.059 0.000 1.969 250 A HA 0.194 4.516 4.320 0.004 0.000 0.218 250 A C 2.164 179.817 177.584 0.115 0.000 1.169 250 A CA 0.810 52.923 52.037 0.126 0.000 0.635 250 A CB -0.258 18.912 19.000 0.282 0.000 0.810 250 A HN 0.348 nan 8.150 nan 0.000 0.445 251 L N -1.255 120.026 121.223 0.097 0.000 2.612 251 L HA 0.104 4.447 4.340 0.004 0.000 0.230 251 L C 0.367 177.258 176.870 0.035 0.000 1.140 251 L CA -0.083 54.800 54.840 0.071 0.000 0.896 251 L CB -0.260 41.840 42.059 0.069 0.000 1.065 251 L HN 0.407 nan 8.230 nan 0.000 0.447 252 R N -0.192 120.326 120.500 0.030 0.000 3.516 252 R HA -0.202 4.140 4.340 0.004 0.000 0.271 252 R C -0.113 176.192 176.300 0.008 0.000 1.098 252 R CA 0.380 56.493 56.100 0.023 0.000 0.732 252 R CB -2.094 28.224 30.300 0.029 0.000 1.152 252 R HN 0.533 nan 8.270 nan 0.000 0.455 253 Q N 0.696 120.490 119.800 -0.010 0.000 2.364 253 Q HA 0.021 4.364 4.340 0.004 0.000 0.267 253 Q C 0.969 176.948 176.000 -0.035 0.000 0.999 253 Q CA 0.033 55.816 55.803 -0.033 0.000 0.886 253 Q CB 0.662 29.363 28.738 -0.062 0.000 1.243 253 Q HN 0.288 nan 8.270 nan 0.000 0.415 254 E N 1.424 121.601 120.200 -0.037 0.000 2.107 254 E HA -0.103 4.250 4.350 0.004 0.000 0.191 254 E C -0.212 176.359 176.600 -0.048 0.000 0.982 254 E CA 0.955 57.340 56.400 -0.025 0.000 0.809 254 E CB 0.347 30.039 29.700 -0.012 0.000 0.756 254 E HN 0.522 nan 8.360 nan 0.000 0.459 255 E N 0.128 120.261 120.200 -0.111 0.000 2.367 255 E HA 0.440 4.793 4.350 0.004 0.000 0.273 255 E C -1.378 175.041 176.600 -0.302 0.000 0.903 255 E CA -0.553 55.743 56.400 -0.173 0.000 0.764 255 E CB 3.156 32.755 29.700 -0.169 0.000 1.252 255 E HN -0.185 nan 8.360 nan 0.000 0.446 256 V N 2.332 122.100 119.914 -0.244 0.000 2.588 256 V HA 0.363 4.486 4.120 0.004 0.000 0.304 256 V C -1.320 174.724 176.094 -0.084 0.000 1.042 256 V CA -0.741 61.431 62.300 -0.212 0.000 0.877 256 V CB 1.169 32.949 31.823 -0.071 0.000 0.996 256 V HN 0.579 nan 8.190 nan 0.000 0.425 257 Y N 4.141 124.505 120.300 0.107 0.000 2.335 257 Y HA 0.636 5.188 4.550 0.004 0.000 0.338 257 Y C -0.760 175.252 175.900 0.187 0.000 0.977 257 Y CA -0.823 57.355 58.100 0.130 0.000 1.114 257 Y CB 1.748 40.289 38.460 0.136 0.000 1.182 257 Y HN 0.659 nan 8.280 nan 0.000 0.463 258 Y N 3.025 123.444 120.300 0.199 0.000 2.307 258 Y HA 0.230 4.782 4.550 0.004 0.000 0.323 258 Y C -0.886 175.070 175.900 0.093 0.000 1.100 258 Y CA -1.249 56.923 58.100 0.119 0.000 1.140 258 Y CB 0.932 39.432 38.460 0.067 0.000 1.159 258 Y HN 0.644 nan 8.280 nan 0.000 0.436 259 D N 2.356 122.530 120.400 -0.377 0.000 2.382 259 D HA 0.076 4.718 4.640 0.004 0.000 0.240 259 D C 1.222 177.401 176.300 -0.203 0.000 1.146 259 D CA 1.049 54.650 54.000 -0.664 0.000 0.897 259 D CB 1.676 42.233 40.800 -0.405 0.000 1.197 259 D HN 0.682 nan 8.370 nan 0.000 0.432 260 S N 1.715 117.333 115.700 -0.136 0.000 2.401 260 S HA -0.338 4.134 4.470 0.004 0.000 0.236 260 S C 1.841 176.580 174.600 0.231 0.000 1.058 260 S CA 1.995 60.263 58.200 0.113 0.000 1.151 260 S CB -1.147 62.114 63.200 0.101 0.000 1.049 260 S HN 0.575 nan 8.310 nan 0.000 0.432 261 S N 1.790 117.558 115.700 0.113 0.000 2.595 261 S HA 0.156 4.628 4.470 0.004 0.000 0.235 261 S C 1.507 175.973 174.600 -0.224 0.000 0.974 261 S CA 0.611 58.835 58.200 0.041 0.000 0.942 261 S CB -0.764 62.410 63.200 -0.043 0.000 0.766 261 S HN 0.572 nan 8.310 nan 0.000 0.536 262 L N 1.772 122.935 121.223 -0.100 0.000 2.201 262 L HA 0.008 4.350 4.340 0.004 0.000 0.212 262 L C 2.586 179.280 176.870 -0.294 0.000 1.105 262 L CA 1.234 55.968 54.840 -0.176 0.000 0.775 262 L CB -0.526 41.490 42.059 -0.071 0.000 0.913 262 L HN 0.732 nan 8.230 nan 0.000 0.440 263 W N -0.906 120.268 121.300 -0.211 0.000 2.313 263 W HA -0.296 4.367 4.660 0.004 0.000 0.293 263 W C 1.807 178.225 176.519 -0.167 0.000 1.216 263 W CA 1.219 58.390 57.345 -0.289 0.000 1.223 263 W CB -1.632 27.784 29.460 -0.074 0.000 1.138 263 W HN 0.184 nan 8.180 nan 0.000 0.535 264 T N 1.379 115.078 114.554 -1.424 0.000 2.746 264 T HA -0.167 4.185 4.350 0.004 0.000 0.267 264 T C 1.726 176.086 174.700 -0.567 0.000 1.039 264 T CA 3.049 64.294 62.100 -1.425 0.000 1.142 264 T CB -0.514 67.577 68.868 -1.295 0.000 0.866 264 T HN 0.223 nan 8.240 nan 0.000 0.444 265 T N 1.612 115.925 114.554 -0.401 0.000 2.951 265 T HA 0.066 4.419 4.350 0.004 0.000 0.268 265 T C 1.566 176.170 174.700 -0.160 0.000 1.073 265 T CA 0.660 62.629 62.100 -0.218 0.000 1.134 265 T CB -0.164 68.619 68.868 -0.142 0.000 0.884 265 T HN 0.165 nan 8.240 nan 0.000 0.479 266 L N -0.172 120.941 121.223 -0.184 0.000 2.477 266 L HA 0.419 4.761 4.340 0.004 0.000 0.220 266 L C 1.413 178.248 176.870 -0.058 0.000 1.106 266 L CA 1.136 55.889 54.840 -0.145 0.000 0.851 266 L CB -0.095 41.792 42.059 -0.286 0.000 0.994 266 L HN 0.213 nan 8.230 nan 0.000 0.462 267 L N -2.472 118.756 121.223 0.010 0.000 2.766 267 L HA 0.271 4.614 4.340 0.004 0.000 0.241 267 L C 2.039 178.966 176.870 0.095 0.000 1.080 267 L CA 0.610 55.515 54.840 0.108 0.000 0.909 267 L CB -0.069 42.150 42.059 0.266 0.000 1.277 267 L HN 0.040 nan 8.230 nan 0.000 0.510 268 I N -0.581 120.018 120.570 0.048 0.000 3.132 268 I HA 0.120 4.293 4.170 0.004 0.000 0.255 268 I C 2.488 178.587 176.117 -0.030 0.000 1.118 268 I CA 0.866 62.179 61.300 0.022 0.000 1.463 268 I CB -0.477 37.530 38.000 0.011 0.000 1.356 268 I HN 0.070 nan 8.210 nan 0.000 0.463 269 R N 0.359 120.810 120.500 -0.080 0.000 2.092 269 R HA -0.169 4.173 4.340 0.004 0.000 0.231 269 R C 2.285 178.548 176.300 -0.060 0.000 1.119 269 R CA 2.107 58.160 56.100 -0.078 0.000 0.970 269 R CB -0.258 29.976 30.300 -0.110 0.000 0.864 269 R HN 0.767 nan 8.270 nan 0.000 0.440 270 N N -0.370 118.293 118.700 -0.060 0.000 2.207 270 N HA -0.012 4.731 4.740 0.004 0.000 0.182 270 N C -1.232 174.259 175.510 -0.031 0.000 1.020 270 N CA 0.629 53.647 53.050 -0.053 0.000 0.858 270 N CB -0.454 37.998 38.487 -0.057 0.000 0.991 270 N HN -0.006 nan 8.380 nan 0.000 0.427 271 P HA -0.148 nan 4.420 nan 0.000 0.217 271 P C 0.970 178.265 177.300 -0.008 0.000 1.148 271 P CA 1.013 64.110 63.100 -0.005 0.000 0.834 271 P CB -0.026 31.678 31.700 0.008 0.000 0.783 272 C N -1.836 117.457 119.300 -0.013 0.000 2.476 272 C HA -0.058 4.404 4.460 0.004 0.000 0.278 272 C C 2.884 177.863 174.990 -0.017 0.000 1.274 272 C CA 0.685 59.696 59.018 -0.013 0.000 1.713 272 C CB -1.444 26.287 27.740 -0.015 0.000 2.039 272 C HN 0.213 nan 8.230 nan 0.000 0.484 273 R N 1.190 121.674 120.500 -0.026 0.000 2.094 273 R HA -0.131 4.212 4.340 0.004 0.000 0.239 273 R C 2.206 178.492 176.300 -0.024 0.000 1.137 273 R CA 1.711 57.793 56.100 -0.029 0.000 0.943 273 R CB -0.834 29.440 30.300 -0.043 0.000 0.850 273 R HN 0.575 nan 8.270 nan 0.000 0.433 274 K N 0.189 120.576 120.400 -0.022 0.000 2.074 274 K HA -0.074 4.248 4.320 0.004 0.000 0.209 274 K C 2.182 178.776 176.600 -0.011 0.000 1.048 274 K CA 2.113 58.391 56.287 -0.015 0.000 0.926 274 K CB -0.609 31.886 32.500 -0.009 0.000 0.713 274 K HN 0.431 nan 8.250 nan 0.000 0.444 275 I N 0.560 121.125 120.570 -0.008 0.000 2.233 275 I HA -0.235 3.938 4.170 0.004 0.000 0.243 275 I C 2.310 178.422 176.117 -0.007 0.000 1.093 275 I CA 0.698 61.995 61.300 -0.006 0.000 1.380 275 I CB -0.236 37.762 38.000 -0.003 0.000 1.067 275 I HN 0.003 nan 8.210 nan 0.000 0.413 276 L N 0.978 122.195 121.223 -0.010 0.000 2.043 276 L HA -0.205 4.138 4.340 0.004 0.000 0.212 276 L C 1.933 178.796 176.870 -0.011 0.000 1.075 276 L CA 1.483 56.317 54.840 -0.010 0.000 0.752 276 L CB -1.073 40.978 42.059 -0.013 0.000 0.891 276 L HN 0.357 nan 8.230 nan 0.000 0.432 277 E N 0.000 120.192 120.200 -0.014 0.000 2.725 277 E HA 0.000 4.352 4.350 0.004 0.000 0.291 277 E CA 0.000 56.391 56.400 -0.014 0.000 0.976 277 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 277 E HN 0.000 nan 8.360 nan 0.000 0.440