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 2hw5_1_B DATA FIRST_RESID 31 DATA SEQUENCE ANFEYIIAEK RGKNNTVGLI QLNRPKALNA LCDGLIDELN QALKIFEEDP DATA SEQUENCE AVGAIVLTGG DKAFAAGADI KEMQNLSFQD CYSSKFLKHW DHLTQVKKPV DATA SEQUENCE IAAVNGYAFG GGCELAMMCD IIYAGEKAQF AQPEILIGTI PGAGGTQRLT DATA SEQUENCE RAVGKSLAME MVLTGDRISA QDAKQAGLVS KICPVETLVE EAIQCAEKIA DATA SEQUENCE SNSKIVVAMA KESVNAAFEM TLTEGSKLEK KLFYSTFATD DRKEGMTAFV DATA SEQUENCE EKRKANFKDQ 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.243 177.584 -0.569 0.000 1.274 31 A CA 0.000 51.807 52.037 -0.383 0.000 0.836 31 A CB 0.000 18.839 19.000 -0.268 0.000 0.831 32 N N 0.499 118.913 118.700 -0.477 0.000 2.483 32 N HA 0.629 5.368 4.740 -0.001 0.000 0.267 32 N C -1.817 173.505 175.510 -0.314 0.000 0.998 32 N CA -0.239 52.564 53.050 -0.412 0.000 0.918 32 N CB 0.415 38.781 38.487 -0.202 0.000 1.215 32 N HN 0.316 nan 8.380 nan 0.000 0.500 33 F N 1.138 121.061 119.950 -0.044 0.000 2.389 33 F HA 0.344 4.870 4.527 -0.001 0.000 0.337 33 F C 1.899 177.654 175.800 -0.075 0.000 1.112 33 F CA -0.321 57.655 58.000 -0.040 0.000 1.192 33 F CB 0.653 39.635 39.000 -0.030 0.000 1.185 33 F HN 0.608 nan 8.300 nan 0.000 0.552 34 E N 0.955 121.211 120.200 0.094 0.000 2.372 34 E HA 0.065 4.415 4.350 -0.001 0.000 0.201 34 E C 0.947 177.374 176.600 -0.289 0.000 0.938 34 E CA 0.516 56.807 56.400 -0.182 0.000 0.944 34 E CB -0.520 28.945 29.700 -0.393 0.000 0.937 34 E HN 0.716 nan 8.360 nan 0.000 0.495 35 Y N -0.379 119.939 120.300 0.031 0.000 2.462 35 Y HA 0.376 4.926 4.550 -0.001 0.000 0.253 35 Y C 1.027 176.873 175.900 -0.090 0.000 1.095 35 Y CA -0.115 57.963 58.100 -0.038 0.000 1.283 35 Y CB 0.657 39.080 38.460 -0.062 0.000 1.138 35 Y HN 0.393 nan 8.280 nan 0.000 0.522 36 I N -2.749 117.829 120.570 0.013 0.000 3.174 36 I HA 0.598 4.768 4.170 -0.001 0.000 0.313 36 I C -1.189 174.904 176.117 -0.040 0.000 1.155 36 I CA -1.421 59.816 61.300 -0.106 0.000 0.977 36 I CB 2.820 40.625 38.000 -0.324 0.000 1.248 36 I HN -0.292 nan 8.210 nan 0.000 0.453 37 I N 2.685 123.232 120.570 -0.038 0.000 2.410 37 I HA 0.664 4.834 4.170 -0.001 0.000 0.286 37 I C -0.297 175.850 176.117 0.049 0.000 1.009 37 I CA -0.627 60.703 61.300 0.049 0.000 1.111 37 I CB 1.846 39.872 38.000 0.044 0.000 1.262 37 I HN 0.777 nan 8.210 nan 0.000 0.443 38 A N 5.728 128.629 122.820 0.134 0.000 2.318 38 A HA 0.815 5.135 4.320 -0.001 0.000 0.317 38 A C -0.670 177.076 177.584 0.270 0.000 1.159 38 A CA -0.359 51.785 52.037 0.178 0.000 0.799 38 A CB 1.224 20.270 19.000 0.077 0.000 1.194 38 A HN 0.771 nan 8.150 nan 0.000 0.479 39 E N 1.284 121.694 120.200 0.350 0.000 2.372 39 E HA 0.375 4.725 4.350 -0.001 0.000 0.279 39 E C -1.256 175.456 176.600 0.187 0.000 0.946 39 E CA -0.653 55.890 56.400 0.239 0.000 0.769 39 E CB 1.830 31.607 29.700 0.128 0.000 1.230 39 E HN 0.610 nan 8.360 nan 0.000 0.442 40 K N 2.510 122.976 120.400 0.109 0.000 2.172 40 K HA 0.458 4.778 4.320 -0.001 0.000 0.276 40 K C -0.277 176.310 176.600 -0.023 0.000 1.013 40 K CA -0.496 55.779 56.287 -0.021 0.000 0.913 40 K CB 0.920 33.417 32.500 -0.005 0.000 1.055 40 K HN 0.267 nan 8.250 nan 0.000 0.461 41 R N 0.670 121.132 120.500 -0.063 0.000 2.947 41 R HA 0.621 4.961 4.340 -0.001 0.000 0.253 41 R C -0.217 176.054 176.300 -0.048 0.000 1.208 41 R CA -0.566 55.511 56.100 -0.039 0.000 1.012 41 R CB 1.373 31.655 30.300 -0.030 0.000 1.267 41 R HN 0.833 nan 8.270 nan 0.000 0.473 42 G N 0.996 109.778 108.800 -0.030 0.000 2.698 42 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.225 42 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.225 42 G C -0.907 173.982 174.900 -0.018 0.000 1.345 42 G CA -0.514 44.570 45.100 -0.026 0.000 0.871 42 G HN 0.458 nan 8.290 nan 0.000 0.540 43 K N 1.238 121.631 120.400 -0.013 0.000 2.379 43 K HA 0.184 4.503 4.320 -0.001 0.000 0.284 43 K C 0.824 177.419 176.600 -0.009 0.000 1.044 43 K CA 0.358 56.641 56.287 -0.007 0.000 0.974 43 K CB -0.168 32.331 32.500 -0.001 0.000 0.962 43 K HN 0.679 nan 8.250 nan 0.000 0.474 44 N N 3.153 121.849 118.700 -0.006 0.000 2.708 44 N HA -0.228 4.512 4.740 -0.001 0.000 0.249 44 N C -0.902 174.601 175.510 -0.012 0.000 1.097 44 N CA 1.005 54.052 53.050 -0.005 0.000 0.710 44 N CB -1.341 37.145 38.487 -0.001 0.000 1.032 44 N HN 0.752 nan 8.380 nan 0.000 0.551 45 N N -2.007 116.682 118.700 -0.019 0.000 2.725 45 N HA -0.188 4.552 4.740 -0.001 0.000 0.251 45 N C 0.810 176.288 175.510 -0.053 0.000 1.031 45 N CA 1.564 54.595 53.050 -0.031 0.000 0.720 45 N CB -1.513 36.966 38.487 -0.014 0.000 0.930 45 N HN 0.729 nan 8.380 nan 0.000 0.543 46 T N -4.861 109.658 114.554 -0.057 0.000 3.107 46 T HA 0.290 4.639 4.350 -0.001 0.000 0.249 46 T C 0.644 175.272 174.700 -0.119 0.000 1.096 46 T CA -0.023 62.035 62.100 -0.070 0.000 1.012 46 T CB 0.575 69.418 68.868 -0.041 0.000 0.977 46 T HN 0.015 nan 8.240 nan 0.000 0.527 47 V N 1.344 121.169 119.914 -0.149 0.000 2.459 47 V HA 0.728 4.848 4.120 -0.001 0.000 0.295 47 V C 0.670 176.538 176.094 -0.376 0.000 1.029 47 V CA -1.041 61.131 62.300 -0.214 0.000 0.874 47 V CB 1.529 33.267 31.823 -0.142 0.000 0.985 47 V HN 0.451 nan 8.190 nan 0.000 0.438 48 G N 4.061 112.477 108.800 -0.640 0.000 2.393 48 G HA2 0.503 4.463 3.960 -0.001 0.000 0.311 48 G HA3 0.503 4.463 3.960 -0.001 0.000 0.311 48 G C -0.855 173.772 174.900 -0.455 0.000 1.067 48 G CA -0.310 44.012 45.100 -1.297 0.000 1.000 48 G HN 0.559 nan 8.290 nan 0.000 0.422 49 L N 4.363 125.505 121.223 -0.135 0.000 2.260 49 L HA 0.545 4.884 4.340 -0.001 0.000 0.289 49 L C -0.247 176.739 176.870 0.192 0.000 1.057 49 L CA -0.591 54.274 54.840 0.042 0.000 0.811 49 L CB 0.552 42.626 42.059 0.025 0.000 1.184 49 L HN 0.396 nan 8.230 nan 0.000 0.429 50 I N 5.236 125.903 120.570 0.161 0.000 2.330 50 I HA 0.331 4.501 4.170 -0.001 0.000 0.289 50 I C -0.162 175.959 176.117 0.007 0.000 1.001 50 I CA -0.321 61.030 61.300 0.085 0.000 1.193 50 I CB 1.301 39.323 38.000 0.036 0.000 1.345 50 I HN 0.602 nan 8.210 nan 0.000 0.461 51 Q N 6.964 126.752 119.800 -0.019 0.000 2.325 51 Q HA 0.465 4.804 4.340 -0.001 0.000 0.262 51 Q C -1.097 174.845 176.000 -0.096 0.000 0.968 51 Q CA -0.828 54.950 55.803 -0.042 0.000 0.877 51 Q CB 1.610 30.342 28.738 -0.010 0.000 1.253 51 Q HN 0.619 nan 8.270 nan 0.000 0.448 52 L N 4.087 125.220 121.223 -0.150 0.000 2.433 52 L HA 0.138 4.478 4.340 -0.001 0.000 0.275 52 L C 0.250 177.057 176.870 -0.105 0.000 1.128 52 L CA -0.039 54.696 54.840 -0.175 0.000 0.875 52 L CB 0.014 41.898 42.059 -0.291 0.000 1.171 52 L HN 0.563 nan 8.230 nan 0.000 0.463 53 N N 3.901 122.566 118.700 -0.058 0.000 2.818 53 N HA 0.154 4.893 4.740 -0.001 0.000 0.301 53 N C -0.303 175.213 175.510 0.010 0.000 1.821 53 N CA -0.244 52.793 53.050 -0.023 0.000 0.930 53 N CB 0.294 38.773 38.487 -0.013 0.000 1.263 53 N HN 0.469 nan 8.380 nan 0.000 0.487 54 R N 1.522 122.028 120.500 0.010 0.000 2.738 54 R HA 0.308 4.648 4.340 -0.001 0.000 0.280 54 R C -1.898 174.414 176.300 0.020 0.000 1.456 54 R CA -1.291 54.839 56.100 0.050 0.000 1.612 54 R CB 0.701 31.064 30.300 0.106 0.000 1.286 54 R HN 0.196 nan 8.270 nan 0.000 0.660 55 P HA -0.098 nan 4.420 nan 0.000 0.225 55 P C 1.143 178.454 177.300 0.019 0.000 1.156 55 P CA 1.075 64.179 63.100 0.006 0.000 0.787 55 P CB 0.321 32.021 31.700 0.000 0.000 0.802 56 K N 0.742 121.157 120.400 0.024 0.000 2.147 56 K HA 0.044 4.364 4.320 -0.001 0.000 0.205 56 K C 2.053 178.674 176.600 0.035 0.000 1.049 56 K CA 1.737 58.041 56.287 0.029 0.000 0.936 56 K CB -1.521 30.997 32.500 0.030 0.000 0.722 56 K HN 0.305 nan 8.250 nan 0.000 0.446 57 A N -0.276 122.566 122.820 0.037 0.000 2.507 57 A HA 0.546 4.865 4.320 -0.001 0.000 0.270 57 A C 0.762 178.363 177.584 0.028 0.000 1.318 57 A CA 0.049 52.108 52.037 0.036 0.000 0.924 57 A CB -0.445 18.580 19.000 0.041 0.000 1.061 57 A HN 0.612 nan 8.150 nan 0.000 0.516 58 L N -0.533 120.708 121.223 0.029 0.000 3.737 58 L HA -0.295 4.044 4.340 -0.001 0.000 0.418 58 L C -0.096 176.767 176.870 -0.011 0.000 1.216 58 L CA 0.354 55.211 54.840 0.029 0.000 0.915 58 L CB -2.071 40.024 42.059 0.059 0.000 1.834 58 L HN 0.637 nan 8.230 nan 0.000 0.943 59 N N -2.425 116.257 118.700 -0.030 0.000 2.735 59 N HA -0.169 4.570 4.740 -0.001 0.000 0.248 59 N C 0.517 175.971 175.510 -0.092 0.000 1.083 59 N CA 1.294 54.294 53.050 -0.082 0.000 0.703 59 N CB -0.737 37.660 38.487 -0.150 0.000 1.005 59 N HN 0.723 nan 8.380 nan 0.000 0.550 60 A N 0.123 122.918 122.820 -0.041 0.000 2.488 60 A HA 0.336 4.655 4.320 -0.001 0.000 0.249 60 A C 1.032 178.577 177.584 -0.065 0.000 1.083 60 A CA -0.097 51.927 52.037 -0.022 0.000 0.768 60 A CB 0.206 19.219 19.000 0.021 0.000 1.017 60 A HN 0.356 nan 8.150 nan 0.000 0.496 61 L N 4.099 125.286 121.223 -0.060 0.000 2.480 61 L HA 0.109 4.449 4.340 -0.001 0.000 0.243 61 L C 0.670 177.511 176.870 -0.048 0.000 1.315 61 L CA -0.696 54.039 54.840 -0.175 0.000 1.231 61 L CB -1.314 40.497 42.059 -0.413 0.000 1.444 61 L HN 0.888 nan 8.230 nan 0.000 0.409 62 C N -2.588 116.660 119.300 -0.087 0.000 2.705 62 C HA -0.011 4.449 4.460 -0.001 0.000 0.382 62 C C 1.834 176.786 174.990 -0.063 0.000 1.322 62 C CA -0.107 58.886 59.018 -0.042 0.000 2.290 62 C CB 0.950 28.618 27.740 -0.120 0.000 2.650 62 C HN 0.698 nan 8.230 nan 0.000 0.695 63 D N 0.667 121.083 120.400 0.026 0.000 2.123 63 D HA -0.083 4.556 4.640 -0.001 0.000 0.196 63 D C 2.191 178.453 176.300 -0.063 0.000 0.992 63 D CA 2.049 56.082 54.000 0.054 0.000 0.833 63 D CB -0.814 40.045 40.800 0.099 0.000 0.954 63 D HN 0.999 nan 8.370 nan 0.000 0.455 64 G N -0.209 108.491 108.800 -0.166 0.000 2.432 64 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.219 64 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.219 64 G C 1.601 176.284 174.900 -0.361 0.000 1.135 64 G CA 0.977 45.936 45.100 -0.235 0.000 0.767 64 G HN 0.507 nan 8.290 nan 0.000 0.550 65 L N 0.259 121.155 121.223 -0.545 0.000 2.072 65 L HA 0.136 4.476 4.340 -0.001 0.000 0.205 65 L C 2.541 179.242 176.870 -0.282 0.000 1.079 65 L CA 0.987 55.570 54.840 -0.429 0.000 0.752 65 L CB -0.125 41.674 42.059 -0.433 0.000 0.906 65 L HN 0.041 nan 8.230 nan 0.000 0.436 66 I N -0.063 120.339 120.570 -0.280 0.000 2.286 66 I HA -0.263 3.906 4.170 -0.001 0.000 0.248 66 I C 2.195 178.225 176.117 -0.144 0.000 1.115 66 I CA 1.269 62.408 61.300 -0.268 0.000 1.392 66 I CB -1.305 36.502 38.000 -0.322 0.000 1.065 66 I HN 0.411 nan 8.210 nan 0.000 0.418 67 D N 1.153 121.499 120.400 -0.089 0.000 2.106 67 D HA -0.224 4.416 4.640 -0.001 0.000 0.191 67 D C 2.099 178.373 176.300 -0.044 0.000 0.997 67 D CA 1.575 55.554 54.000 -0.034 0.000 0.834 67 D CB 0.125 40.926 40.800 0.001 0.000 0.956 67 D HN 0.417 nan 8.370 nan 0.000 0.448 68 E N -0.453 119.710 120.200 -0.061 0.000 2.046 68 E HA -0.133 4.217 4.350 -0.001 0.000 0.190 68 E C 2.166 178.589 176.600 -0.295 0.000 0.982 68 E CA 0.214 56.552 56.400 -0.104 0.000 0.800 68 E CB -0.140 29.505 29.700 -0.092 0.000 0.756 68 E HN 0.163 nan 8.360 nan 0.000 0.449 69 L N 2.177 123.229 121.223 -0.284 0.000 2.021 69 L HA -0.261 4.079 4.340 -0.001 0.000 0.215 69 L C 1.588 178.336 176.870 -0.203 0.000 1.074 69 L CA 1.878 56.551 54.840 -0.278 0.000 0.760 69 L CB -0.601 41.304 42.059 -0.256 0.000 0.889 69 L HN 0.024 nan 8.230 nan 0.000 0.433 70 N N -0.444 118.167 118.700 -0.148 0.000 2.166 70 N HA -0.189 4.551 4.740 -0.001 0.000 0.186 70 N C 1.837 177.272 175.510 -0.125 0.000 1.019 70 N CA 1.552 54.530 53.050 -0.120 0.000 0.856 70 N CB -0.288 38.124 38.487 -0.125 0.000 0.993 70 N HN 0.600 nan 8.380 nan 0.000 0.426 71 Q N 0.344 120.089 119.800 -0.092 0.000 2.050 71 Q HA -0.000 4.340 4.340 -0.001 0.000 0.202 71 Q C 2.128 178.097 176.000 -0.052 0.000 0.980 71 Q CA 1.639 57.430 55.803 -0.020 0.000 0.840 71 Q CB -0.185 28.639 28.738 0.143 0.000 0.898 71 Q HN 0.401 nan 8.270 nan 0.000 0.424 72 A N 0.895 123.620 122.820 -0.157 0.000 1.902 72 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 72 A C 2.080 179.477 177.584 -0.312 0.000 1.181 72 A CA 1.170 53.020 52.037 -0.312 0.000 0.623 72 A CB -0.751 17.974 19.000 -0.458 0.000 0.818 72 A HN 0.300 nan 8.150 nan 0.000 0.443 73 L N -0.870 120.263 121.223 -0.151 0.000 2.083 73 L HA -0.208 4.132 4.340 -0.001 0.000 0.209 73 L C 2.659 179.518 176.870 -0.018 0.000 1.083 73 L CA 1.982 56.803 54.840 -0.033 0.000 0.752 73 L CB -0.401 41.650 42.059 -0.013 0.000 0.899 73 L HN 0.462 nan 8.230 nan 0.000 0.433 74 K N 0.625 120.990 120.400 -0.059 0.000 2.103 74 K HA -0.120 4.199 4.320 -0.001 0.000 0.204 74 K C 2.090 178.675 176.600 -0.025 0.000 1.052 74 K CA 0.987 57.252 56.287 -0.036 0.000 0.945 74 K CB 0.029 32.494 32.500 -0.059 0.000 0.722 74 K HN 0.194 nan 8.250 nan 0.000 0.443 75 I N 0.425 120.946 120.570 -0.082 0.000 2.179 75 I HA -0.266 3.904 4.170 -0.001 0.000 0.242 75 I C 1.775 177.916 176.117 0.041 0.000 1.088 75 I CA 1.075 62.328 61.300 -0.078 0.000 1.357 75 I CB -0.219 37.668 38.000 -0.189 0.000 1.051 75 I HN 0.097 nan 8.210 nan 0.000 0.409 76 F N 0.959 120.923 119.950 0.023 0.000 2.186 76 F HA -0.166 4.360 4.527 -0.000 0.000 0.299 76 F C 2.537 178.342 175.800 0.009 0.000 1.090 76 F CA 1.209 59.218 58.000 0.015 0.000 1.307 76 F CB -1.031 37.975 39.000 0.009 0.000 1.019 76 F HN 0.076 nan 8.300 nan 0.000 0.489 77 E N 0.628 120.938 120.200 0.184 0.000 2.118 77 E HA -0.206 4.144 4.350 -0.001 0.000 0.195 77 E C 1.794 178.442 176.600 0.080 0.000 0.992 77 E CA 1.625 58.087 56.400 0.103 0.000 0.804 77 E CB -0.205 29.535 29.700 0.066 0.000 0.741 77 E HN 0.442 nan 8.360 nan 0.000 0.458 78 E N -0.028 120.217 120.200 0.076 0.000 2.435 78 E HA -0.048 4.302 4.350 -0.001 0.000 0.195 78 E C -0.118 176.522 176.600 0.065 0.000 1.029 78 E CA 0.129 56.562 56.400 0.055 0.000 0.865 78 E CB 0.151 29.872 29.700 0.035 0.000 0.833 78 E HN 0.153 nan 8.360 nan 0.000 0.510 79 D N 0.946 121.407 120.400 0.101 0.000 2.325 79 D HA 0.027 4.666 4.640 -0.001 0.000 0.251 79 D C -1.823 174.517 176.300 0.066 0.000 1.196 79 D CA -2.350 51.710 54.000 0.100 0.000 0.866 79 D CB 1.371 42.275 40.800 0.173 0.000 1.101 79 D HN -0.136 nan 8.370 nan 0.000 0.476 80 P HA -0.005 nan 4.420 nan 0.000 0.223 80 P C 0.894 178.207 177.300 0.022 0.000 1.151 80 P CA 0.599 63.717 63.100 0.030 0.000 0.787 80 P CB 0.235 31.951 31.700 0.026 0.000 0.788 81 A N -0.495 122.340 122.820 0.025 0.000 1.972 81 A HA -0.039 4.281 4.320 -0.001 0.000 0.219 81 A C 1.164 178.740 177.584 -0.014 0.000 1.169 81 A CA 1.015 53.057 52.037 0.010 0.000 0.635 81 A CB -1.094 17.914 19.000 0.015 0.000 0.810 81 A HN 0.083 nan 8.150 nan 0.000 0.446 82 V N -0.316 119.588 119.914 -0.016 0.000 2.432 82 V HA 0.483 4.603 4.120 -0.001 0.000 0.275 82 V C 1.419 177.482 176.094 -0.053 0.000 1.043 82 V CA 0.398 62.652 62.300 -0.076 0.000 0.925 82 V CB 1.175 32.919 31.823 -0.131 0.000 0.985 82 V HN 0.371 nan 8.190 nan 0.000 0.466 83 G N 3.117 111.875 108.800 -0.070 0.000 2.743 83 G HA2 0.585 4.544 3.960 -0.001 0.000 0.206 83 G HA3 0.585 4.544 3.960 -0.001 0.000 0.206 83 G C 0.277 175.143 174.900 -0.057 0.000 1.115 83 G CA 0.756 45.827 45.100 -0.049 0.000 0.782 83 G HN 0.974 nan 8.290 nan 0.000 0.524 84 A N -0.505 122.262 122.820 -0.087 0.000 2.606 84 A HA 0.758 5.078 4.320 -0.001 0.000 0.293 84 A C -1.714 175.796 177.584 -0.122 0.000 1.082 84 A CA -0.581 51.407 52.037 -0.082 0.000 0.685 84 A CB 1.146 20.102 19.000 -0.075 0.000 1.284 84 A HN 0.112 nan 8.150 nan 0.000 0.408 85 I N 0.969 121.490 120.570 -0.081 0.000 2.465 85 I HA 0.516 4.685 4.170 -0.001 0.000 0.291 85 I C -0.871 175.216 176.117 -0.049 0.000 1.014 85 I CA -1.021 60.237 61.300 -0.070 0.000 1.093 85 I CB 2.040 40.061 38.000 0.035 0.000 1.267 85 I HN 0.324 nan 8.210 nan 0.000 0.431 86 V N 6.420 126.306 119.914 -0.047 0.000 2.459 86 V HA 0.449 4.569 4.120 -0.001 0.000 0.295 86 V C -0.550 175.564 176.094 0.033 0.000 1.029 86 V CA -0.677 61.608 62.300 -0.025 0.000 0.874 86 V CB 2.120 33.916 31.823 -0.045 0.000 0.985 86 V HN 0.419 nan 8.190 nan 0.000 0.438 87 L N 5.219 126.484 121.223 0.070 0.000 2.341 87 L HA 0.919 5.258 4.340 -0.001 0.000 0.278 87 L C -0.108 176.895 176.870 0.222 0.000 1.005 87 L CA 0.646 55.553 54.840 0.111 0.000 0.818 87 L CB 2.101 44.233 42.059 0.121 0.000 1.259 87 L HN 0.820 nan 8.230 nan 0.000 0.418 88 T N 2.233 116.875 114.554 0.147 0.000 2.812 88 T HA 0.863 5.213 4.350 -0.001 0.000 0.294 88 T C -0.186 174.514 174.700 -0.000 0.000 1.159 88 T CA -0.237 61.994 62.100 0.219 0.000 1.008 88 T CB 1.518 70.463 68.868 0.128 0.000 1.289 88 T HN 0.805 nan 8.240 nan 0.000 0.514 89 G N -0.651 108.181 108.800 0.053 0.000 3.211 89 G HA2 0.713 4.673 3.960 -0.001 0.000 0.167 89 G HA3 0.713 4.673 3.960 -0.001 0.000 0.167 89 G C 0.199 175.097 174.900 -0.005 0.000 1.212 89 G CA -0.271 44.790 45.100 -0.065 0.000 0.928 89 G HN 0.902 nan 8.290 nan 0.000 0.607 90 G N -1.103 107.682 108.800 -0.024 0.000 2.588 90 G HA2 0.375 4.335 3.960 -0.001 0.000 0.281 90 G HA3 0.375 4.335 3.960 -0.001 0.000 0.281 90 G C 0.162 175.047 174.900 -0.026 0.000 1.236 90 G CA 0.031 45.118 45.100 -0.022 0.000 0.969 90 G HN 0.298 nan 8.290 nan 0.000 0.504 91 D N -0.237 120.141 120.400 -0.037 0.000 2.264 91 D HA 0.009 4.649 4.640 -0.001 0.000 0.208 91 D C 2.467 178.701 176.300 -0.111 0.000 0.966 91 D CA 1.584 55.550 54.000 -0.057 0.000 0.864 91 D CB 0.111 40.883 40.800 -0.046 0.000 0.933 91 D HN 0.514 nan 8.370 nan 0.000 0.499 92 K N 0.053 120.381 120.400 -0.120 0.000 2.284 92 K HA 0.579 4.899 4.320 -0.001 0.000 0.198 92 K C 0.917 177.345 176.600 -0.286 0.000 1.048 92 K CA 0.991 57.152 56.287 -0.210 0.000 0.987 92 K CB 0.372 32.797 32.500 -0.125 0.000 0.800 92 K HN 0.237 nan 8.250 nan 0.000 0.486 93 A N -0.912 121.827 122.820 -0.135 0.000 2.488 93 A HA 0.670 4.989 4.320 -0.001 0.000 0.298 93 A C -0.009 177.568 177.584 -0.012 0.000 1.044 93 A CA -0.579 51.413 52.037 -0.073 0.000 0.693 93 A CB 0.823 19.830 19.000 0.011 0.000 1.272 93 A HN 0.268 nan 8.150 nan 0.000 0.402 94 F N 2.563 122.415 119.950 -0.163 0.000 2.148 94 F HA 0.591 5.117 4.527 -0.001 0.000 0.285 94 F C 0.879 176.613 175.800 -0.110 0.000 1.092 94 F CA 1.206 59.126 58.000 -0.133 0.000 1.218 94 F CB 0.217 39.123 39.000 -0.158 0.000 1.059 94 F HN 0.903 nan 8.300 nan 0.000 0.490 95 A N -0.826 121.961 122.820 -0.055 0.000 2.512 95 A HA 0.645 4.965 4.320 -0.001 0.000 0.294 95 A C 0.017 177.584 177.584 -0.028 0.000 1.054 95 A CA -0.080 51.884 52.037 -0.122 0.000 0.756 95 A CB 0.389 19.253 19.000 -0.226 0.000 1.293 95 A HN 0.561 nan 8.150 nan 0.000 0.395 96 A N 1.185 123.991 122.820 -0.023 0.000 2.169 96 A HA 0.577 4.897 4.320 -0.001 0.000 0.212 96 A C 1.274 178.936 177.584 0.130 0.000 1.153 96 A CA 1.622 53.664 52.037 0.008 0.000 0.756 96 A CB -0.245 18.758 19.000 0.005 0.000 0.813 96 A HN 2.687 nan 8.150 nan 0.000 0.471 97 G N -2.508 106.357 108.800 0.108 0.000 2.352 97 G HA2 0.534 4.494 3.960 -0.001 0.000 0.283 97 G HA3 0.534 4.494 3.960 -0.001 0.000 0.283 97 G C -0.411 174.595 174.900 0.177 0.000 1.308 97 G CA -0.258 44.941 45.100 0.165 0.000 0.892 97 G HN 1.090 nan 8.290 nan 0.000 0.504 98 A N -0.397 122.583 122.820 0.268 0.000 2.386 98 A HA 0.539 4.859 4.320 -0.001 0.000 0.248 98 A C 0.324 178.026 177.584 0.197 0.000 1.082 98 A CA 0.257 52.496 52.037 0.336 0.000 0.789 98 A CB 0.398 19.582 19.000 0.308 0.000 1.025 98 A HN 0.640 nan 8.150 nan 0.000 0.490 99 D N 1.802 122.314 120.400 0.185 0.000 2.398 99 D HA 0.126 4.766 4.640 -0.001 0.000 0.250 99 D C 0.942 177.310 176.300 0.113 0.000 1.287 99 D CA 0.079 54.150 54.000 0.118 0.000 0.992 99 D CB 0.052 40.906 40.800 0.091 0.000 1.071 99 D HN 0.429 nan 8.370 nan 0.000 0.514 100 I N 2.999 123.625 120.570 0.094 0.000 2.530 100 I HA -0.258 3.912 4.170 -0.001 0.000 0.257 100 I C 2.312 178.462 176.117 0.055 0.000 1.179 100 I CA 0.934 62.279 61.300 0.076 0.000 1.440 100 I CB 0.049 38.086 38.000 0.062 0.000 1.087 100 I HN 0.209 nan 8.210 nan 0.000 0.440 101 K N 0.097 120.528 120.400 0.051 0.000 2.283 101 K HA -0.103 4.217 4.320 -0.001 0.000 0.202 101 K C 2.008 178.627 176.600 0.032 0.000 1.048 101 K CA 1.015 57.324 56.287 0.037 0.000 0.948 101 K CB -0.017 32.504 32.500 0.036 0.000 0.742 101 K HN 0.243 nan 8.250 nan 0.000 0.458 102 E N 0.358 120.587 120.200 0.047 0.000 2.190 102 E HA 0.064 4.414 4.350 -0.001 0.000 0.191 102 E C 1.728 178.325 176.600 -0.005 0.000 0.978 102 E CA 0.553 56.975 56.400 0.037 0.000 0.839 102 E CB -0.063 29.685 29.700 0.079 0.000 0.787 102 E HN 0.366 nan 8.360 nan 0.000 0.473 103 M N 0.366 119.976 119.600 0.017 0.000 2.492 103 M HA 0.019 4.499 4.480 -0.001 0.000 0.262 103 M C 2.464 178.734 176.300 -0.050 0.000 1.090 103 M CA 0.819 56.095 55.300 -0.040 0.000 1.110 103 M CB -0.216 32.414 32.600 0.051 0.000 1.407 103 M HN 0.200 nan 8.290 nan 0.000 0.470 104 Q N 1.426 121.214 119.800 -0.020 0.000 2.152 104 Q HA -0.191 4.149 4.340 -0.001 0.000 0.206 104 Q C 0.428 176.411 176.000 -0.029 0.000 0.985 104 Q CA 1.420 57.214 55.803 -0.015 0.000 0.863 104 Q CB 0.179 28.915 28.738 -0.004 0.000 0.904 104 Q HN 0.438 nan 8.270 nan 0.000 0.422 105 N N -0.094 118.578 118.700 -0.046 0.000 2.338 105 N HA 0.154 4.894 4.740 -0.001 0.000 0.251 105 N C -1.306 174.159 175.510 -0.075 0.000 1.199 105 N CA -0.114 52.908 53.050 -0.047 0.000 0.879 105 N CB 0.600 39.066 38.487 -0.035 0.000 1.159 105 N HN 0.078 nan 8.380 nan 0.000 0.514 106 L N 0.357 121.513 121.223 -0.111 0.000 2.349 106 L HA 0.264 4.604 4.340 -0.001 0.000 0.275 106 L C 0.979 177.798 176.870 -0.085 0.000 1.115 106 L CA 0.104 54.850 54.840 -0.157 0.000 0.820 106 L CB 1.120 42.998 42.059 -0.301 0.000 1.135 106 L HN -0.047 nan 8.230 nan 0.000 0.445 107 S N 1.750 117.409 115.700 -0.068 0.000 2.707 107 S HA 0.227 4.697 4.470 -0.001 0.000 0.276 107 S C 1.027 175.644 174.600 0.028 0.000 1.179 107 S CA -0.449 57.751 58.200 0.001 0.000 0.992 107 S CB 0.396 63.601 63.200 0.008 0.000 1.030 107 S HN 0.475 nan 8.310 nan 0.000 0.554 108 F N 2.019 121.955 119.950 -0.024 0.000 2.186 108 F HA -0.043 4.484 4.527 -0.001 0.000 0.299 108 F C 2.083 177.900 175.800 0.028 0.000 1.090 108 F CA 1.810 59.810 58.000 -0.001 0.000 1.307 108 F CB -0.428 38.566 39.000 -0.011 0.000 1.019 108 F HN 0.633 nan 8.300 nan 0.000 0.489 109 Q N 0.618 120.375 119.800 -0.072 0.000 2.046 109 Q HA -0.179 4.160 4.340 -0.001 0.000 0.200 109 Q C 1.901 177.819 176.000 -0.136 0.000 0.975 109 Q CA 1.911 57.638 55.803 -0.127 0.000 0.836 109 Q CB -0.543 28.205 28.738 0.016 0.000 0.896 109 Q HN 0.348 nan 8.270 nan 0.000 0.428 110 D N -0.491 119.845 120.400 -0.107 0.000 2.133 110 D HA -0.195 4.445 4.640 -0.001 0.000 0.192 110 D C 1.797 178.000 176.300 -0.162 0.000 1.001 110 D CA 1.268 55.192 54.000 -0.126 0.000 0.844 110 D CB -0.453 40.259 40.800 -0.147 0.000 0.944 110 D HN 0.287 nan 8.370 nan 0.000 0.447 111 C N -0.270 118.913 119.300 -0.195 0.000 2.462 111 C HA -0.136 4.323 4.460 -0.001 0.000 0.278 111 C C 2.493 177.415 174.990 -0.113 0.000 1.253 111 C CA 0.121 59.055 59.018 -0.140 0.000 1.713 111 C CB -1.154 26.530 27.740 -0.094 0.000 2.049 111 C HN 0.362 nan 8.230 nan 0.000 0.477 112 Y N 2.073 122.147 120.300 -0.376 0.000 2.070 112 Y HA -0.206 4.343 4.550 -0.000 0.000 0.280 112 Y C 2.613 178.406 175.900 -0.178 0.000 1.148 112 Y CA 2.223 60.121 58.100 -0.336 0.000 1.125 112 Y CB -0.472 37.654 38.460 -0.556 0.000 0.975 112 Y HN 0.233 nan 8.280 nan 0.000 0.492 113 S N -1.313 114.320 115.700 -0.110 0.000 2.561 113 S HA -0.095 4.375 4.470 -0.001 0.000 0.225 113 S C 1.850 176.382 174.600 -0.113 0.000 0.977 113 S CA 0.890 59.022 58.200 -0.113 0.000 0.926 113 S CB -0.283 62.910 63.200 -0.012 0.000 0.769 113 S HN 0.461 nan 8.310 nan 0.000 0.533 114 S N 1.048 116.689 115.700 -0.099 0.000 2.575 114 S HA 0.200 4.670 4.470 -0.001 0.000 0.215 114 S C 0.939 175.515 174.600 -0.038 0.000 0.966 114 S CA 0.863 59.036 58.200 -0.046 0.000 0.911 114 S CB -0.689 62.501 63.200 -0.017 0.000 0.780 114 S HN 0.536 nan 8.310 nan 0.000 0.514 115 K N 0.533 120.861 120.400 -0.119 0.000 3.311 115 K HA -0.229 4.091 4.320 -0.001 0.000 0.270 115 K C -0.216 176.355 176.600 -0.049 0.000 0.927 115 K CA 1.119 57.327 56.287 -0.132 0.000 0.706 115 K CB -3.152 29.266 32.500 -0.136 0.000 1.418 115 K HN 0.607 nan 8.250 nan 0.000 0.459 116 F N 0.564 120.410 119.950 -0.174 0.000 2.608 116 F HA 0.363 4.889 4.527 -0.000 0.000 0.380 116 F C 1.587 177.245 175.800 -0.237 0.000 1.083 116 F CA 0.793 58.689 58.000 -0.172 0.000 1.266 116 F CB 0.108 39.013 39.000 -0.160 0.000 1.076 116 F HN 0.492 nan 8.300 nan 0.000 0.574 117 L N 1.839 122.514 121.223 -0.913 0.000 5.081 117 L HA -0.413 3.927 4.340 -0.001 0.000 0.423 117 L C 1.694 178.280 176.870 -0.473 0.000 1.019 117 L CA 0.949 55.157 54.840 -1.053 0.000 1.223 117 L CB -2.295 38.901 42.059 -1.438 0.000 1.940 117 L HN 0.762 nan 8.230 nan 0.000 0.675 118 K N -0.512 119.734 120.400 -0.257 0.000 2.063 118 K HA -0.194 4.126 4.320 -0.001 0.000 0.208 118 K C 1.484 178.020 176.600 -0.105 0.000 1.048 118 K CA 2.210 58.403 56.287 -0.157 0.000 0.928 118 K CB -1.407 31.016 32.500 -0.127 0.000 0.713 118 K HN 0.590 nan 8.250 nan 0.000 0.442 119 H N -2.180 116.883 119.070 -0.013 0.000 2.431 119 H HA -0.176 4.380 4.556 -0.001 0.000 0.297 119 H C 1.964 177.404 175.328 0.187 0.000 1.115 119 H CA 1.348 57.456 56.048 0.099 0.000 1.277 119 H CB -0.451 29.444 29.762 0.221 0.000 1.372 119 H HN 0.851 nan 8.280 nan 0.000 0.516 120 W N 1.075 122.304 121.300 -0.118 0.000 2.480 120 W HA -0.023 4.637 4.660 -0.000 0.000 0.257 120 W C 1.378 177.842 176.519 -0.091 0.000 1.235 120 W CA 0.603 57.891 57.345 -0.095 0.000 1.218 120 W CB -0.348 29.035 29.460 -0.128 0.000 1.131 120 W HN 0.374 nan 8.180 nan 0.000 0.606 121 D N -2.520 117.908 120.400 0.047 0.000 2.339 121 D HA -0.025 4.615 4.640 -0.001 0.000 0.217 121 D C 1.378 177.647 176.300 -0.052 0.000 1.050 121 D CA 0.486 54.473 54.000 -0.022 0.000 0.856 121 D CB -0.244 40.513 40.800 -0.073 0.000 0.922 121 D HN 0.278 nan 8.370 nan 0.000 0.518 122 H N 0.392 119.484 119.070 0.036 0.000 2.387 122 H HA -0.060 4.496 4.556 -0.001 0.000 0.299 122 H C 2.202 177.538 175.328 0.013 0.000 1.099 122 H CA 0.742 56.800 56.048 0.017 0.000 1.315 122 H CB 0.174 29.939 29.762 0.006 0.000 1.380 122 H HN 0.077 nan 8.280 nan 0.000 0.513 123 L N 0.632 121.922 121.223 0.112 0.000 2.081 123 L HA -0.216 4.124 4.340 -0.001 0.000 0.212 123 L C 2.378 179.282 176.870 0.058 0.000 1.080 123 L CA 1.802 56.682 54.840 0.066 0.000 0.754 123 L CB -0.384 41.699 42.059 0.039 0.000 0.893 123 L HN 0.505 nan 8.230 nan 0.000 0.433 124 T N -4.132 110.452 114.554 0.049 0.000 3.072 124 T HA -0.118 4.232 4.350 -0.001 0.000 0.266 124 T C 1.525 176.251 174.700 0.043 0.000 1.127 124 T CA 0.494 62.617 62.100 0.040 0.000 1.107 124 T CB -0.049 68.834 68.868 0.025 0.000 0.910 124 T HN 0.327 nan 8.240 nan 0.000 0.513 125 Q N 0.668 120.501 119.800 0.056 0.000 2.319 125 Q HA 0.325 4.665 4.340 -0.001 0.000 0.202 125 Q C 0.220 176.255 176.000 0.059 0.000 0.896 125 Q CA -0.033 55.805 55.803 0.059 0.000 0.942 125 Q CB 0.510 29.294 28.738 0.076 0.000 1.083 125 Q HN 0.428 nan 8.270 nan 0.000 0.510 126 V N 2.817 122.766 119.914 0.058 0.000 2.479 126 V HA 0.003 4.123 4.120 -0.001 0.000 0.281 126 V C 1.274 177.392 176.094 0.040 0.000 1.031 126 V CA 0.204 62.535 62.300 0.052 0.000 1.038 126 V CB 0.924 32.779 31.823 0.054 0.000 0.981 126 V HN 0.075 nan 8.190 nan 0.000 0.478 127 K N 3.146 123.567 120.400 0.035 0.000 2.186 127 K HA 0.087 4.407 4.320 -0.001 0.000 0.202 127 K C 0.653 177.263 176.600 0.017 0.000 1.052 127 K CA 0.539 56.840 56.287 0.025 0.000 0.965 127 K CB 0.046 32.559 32.500 0.022 0.000 0.746 127 K HN 0.535 nan 8.250 nan 0.000 0.457 128 K N 2.054 122.466 120.400 0.020 0.000 2.295 128 K HA 0.112 4.432 4.320 -0.001 0.000 0.270 128 K C -2.470 174.135 176.600 0.007 0.000 1.011 128 K CA -1.731 54.562 56.287 0.009 0.000 0.953 128 K CB -0.006 32.502 32.500 0.013 0.000 0.956 128 K HN -0.136 nan 8.250 nan 0.000 0.477 129 P HA -0.009 nan 4.420 nan 0.000 0.268 129 P C -0.987 176.305 177.300 -0.013 0.000 1.205 129 P CA -0.136 62.958 63.100 -0.011 0.000 0.771 129 P CB 0.592 32.277 31.700 -0.026 0.000 0.858 130 V N 4.820 124.730 119.914 -0.006 0.000 2.487 130 V HA 0.387 4.507 4.120 -0.001 0.000 0.298 130 V C 0.197 176.274 176.094 -0.028 0.000 1.028 130 V CA -0.489 61.807 62.300 -0.006 0.000 0.860 130 V CB 1.568 33.405 31.823 0.024 0.000 0.991 130 V HN 0.380 nan 8.190 nan 0.000 0.427 131 I N 3.904 124.438 120.570 -0.061 0.000 2.339 131 I HA 0.611 4.780 4.170 -0.001 0.000 0.290 131 I C 0.543 176.620 176.117 -0.067 0.000 0.994 131 I CA -0.535 60.694 61.300 -0.118 0.000 1.191 131 I CB 1.776 39.630 38.000 -0.244 0.000 1.343 131 I HN 0.682 nan 8.210 nan 0.000 0.458 132 A N 5.515 128.307 122.820 -0.048 0.000 2.309 132 A HA 0.691 5.011 4.320 -0.001 0.000 0.290 132 A C 0.217 177.756 177.584 -0.076 0.000 1.206 132 A CA -0.401 51.627 52.037 -0.016 0.000 0.850 132 A CB 0.468 19.433 19.000 -0.058 0.000 1.118 132 A HN 0.832 nan 8.150 nan 0.000 0.523 133 A N 3.376 126.188 122.820 -0.013 0.000 2.412 133 A HA 0.548 4.868 4.320 -0.001 0.000 0.334 133 A C -0.381 177.170 177.584 -0.055 0.000 1.419 133 A CA -0.361 51.676 52.037 0.000 0.000 0.930 133 A CB 0.036 19.065 19.000 0.048 0.000 1.149 133 A HN 0.842 nan 8.150 nan 0.000 0.515 134 V N 4.431 124.221 119.914 -0.208 0.000 2.334 134 V HA 0.173 4.293 4.120 -0.001 0.000 0.267 134 V C -0.078 175.927 176.094 -0.149 0.000 1.040 134 V CA -0.705 61.372 62.300 -0.373 0.000 0.866 134 V CB 0.423 31.901 31.823 -0.575 0.000 1.019 134 V HN 0.788 nan 8.190 nan 0.000 0.468 135 N N 3.608 122.272 118.700 -0.060 0.000 2.456 135 N HA 0.568 5.308 4.740 -0.001 0.000 0.288 135 N C 0.745 176.160 175.510 -0.158 0.000 1.059 135 N CA 1.062 54.062 53.050 -0.084 0.000 0.946 135 N CB 1.974 40.434 38.487 -0.046 0.000 1.150 135 N HN 0.891 nan 8.380 nan 0.000 0.479 136 G N 1.672 110.333 108.800 -0.232 0.000 2.550 136 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.277 136 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.277 136 G C -0.806 173.842 174.900 -0.420 0.000 1.190 136 G CA 0.014 44.877 45.100 -0.396 0.000 0.971 136 G HN 0.520 nan 8.290 nan 0.000 0.559 137 Y N 1.520 121.591 120.300 -0.381 0.000 2.436 137 Y HA 0.510 5.060 4.550 -0.000 0.000 0.336 137 Y C 1.024 176.555 175.900 -0.615 0.000 1.049 137 Y CA -0.294 57.340 58.100 -0.776 0.000 1.294 137 Y CB 1.053 38.910 38.460 -1.005 0.000 1.179 137 Y HN 1.029 nan 8.280 nan 0.000 0.520 138 A N 5.571 128.093 122.820 -0.497 0.000 2.709 138 A HA 0.671 4.990 4.320 -0.001 0.000 0.332 138 A C -1.410 176.235 177.584 0.102 0.000 1.241 138 A CA -0.454 51.473 52.037 -0.183 0.000 0.782 138 A CB -0.419 18.367 19.000 -0.356 0.000 1.109 138 A HN 0.426 nan 8.150 nan 0.000 0.472 139 F N 0.915 120.921 119.950 0.093 0.000 2.492 139 F HA 0.712 5.239 4.527 -0.000 0.000 0.327 139 F C 1.276 177.139 175.800 0.106 0.000 1.079 139 F CA -0.338 57.711 58.000 0.081 0.000 0.967 139 F CB 1.263 40.275 39.000 0.019 0.000 1.169 139 F HN 0.904 nan 8.300 nan 0.000 0.472 140 G N 1.941 110.924 108.800 0.306 0.000 2.660 140 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.321 140 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.321 140 G C 1.389 176.438 174.900 0.248 0.000 1.246 140 G CA 0.706 45.938 45.100 0.219 0.000 1.000 140 G HN 1.230 nan 8.290 nan 0.000 0.550 141 G N 0.331 109.302 108.800 0.286 0.000 2.513 141 G HA2 0.065 4.025 3.960 -0.001 0.000 0.219 141 G HA3 0.065 4.025 3.960 -0.001 0.000 0.219 141 G C 2.020 177.074 174.900 0.256 0.000 1.160 141 G CA 2.443 47.800 45.100 0.429 0.000 0.767 141 G HN 1.865 nan 8.290 nan 0.000 0.571 142 G N -0.236 108.676 108.800 0.185 0.000 2.469 142 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.219 142 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.219 142 G C 1.981 177.072 174.900 0.319 0.000 1.150 142 G CA 1.421 46.630 45.100 0.182 0.000 0.763 142 G HN 0.543 nan 8.290 nan 0.000 0.561 143 C N 0.311 119.790 119.300 0.299 0.000 2.440 143 C HA 0.062 4.521 4.460 -0.001 0.000 0.278 143 C C 2.793 177.942 174.990 0.265 0.000 1.295 143 C CA 1.434 60.648 59.018 0.326 0.000 1.738 143 C CB -0.864 27.081 27.740 0.341 0.000 1.987 143 C HN 0.616 nan 8.230 nan 0.000 0.492 144 E N -0.030 120.311 120.200 0.235 0.000 2.047 144 E HA -0.200 4.149 4.350 -0.001 0.000 0.191 144 E C 1.960 178.669 176.600 0.182 0.000 0.987 144 E CA 1.137 57.654 56.400 0.196 0.000 0.799 144 E CB -0.318 29.519 29.700 0.228 0.000 0.752 144 E HN 0.506 nan 8.360 nan 0.000 0.449 145 L N 1.031 122.367 121.223 0.187 0.000 2.043 145 L HA -0.221 4.119 4.340 -0.001 0.000 0.212 145 L C 2.189 179.187 176.870 0.213 0.000 1.075 145 L CA 2.020 56.944 54.840 0.140 0.000 0.752 145 L CB -0.628 41.459 42.059 0.047 0.000 0.891 145 L HN 0.075 nan 8.230 nan 0.000 0.432 146 A N -1.258 121.735 122.820 0.288 0.000 1.898 146 A HA -0.220 4.100 4.320 -0.001 0.000 0.216 146 A C 2.260 179.904 177.584 0.099 0.000 1.181 146 A CA 1.997 54.138 52.037 0.175 0.000 0.620 146 A CB -0.496 18.563 19.000 0.099 0.000 0.819 146 A HN 0.497 nan 8.150 nan 0.000 0.442 147 M N -1.256 118.402 119.600 0.097 0.000 2.319 147 M HA -0.014 4.465 4.480 -0.001 0.000 0.265 147 M C 2.122 178.435 176.300 0.021 0.000 1.068 147 M CA 1.082 56.403 55.300 0.035 0.000 1.118 147 M CB -0.330 32.281 32.600 0.019 0.000 1.395 147 M HN 0.401 nan 8.290 nan 0.000 0.435 148 M N -0.684 118.945 119.600 0.048 0.000 2.374 148 M HA -0.081 4.399 4.480 -0.001 0.000 0.264 148 M C 0.844 177.168 176.300 0.040 0.000 1.067 148 M CA 0.283 55.607 55.300 0.039 0.000 1.103 148 M CB -0.410 32.224 32.600 0.056 0.000 1.402 148 M HN 0.259 nan 8.290 nan 0.000 0.444 149 C N 1.444 120.773 119.300 0.048 0.000 2.656 149 C HA -0.001 4.459 4.460 -0.001 0.000 0.391 149 C C 1.715 176.721 174.990 0.027 0.000 1.300 149 C CA -0.854 58.187 59.018 0.039 0.000 2.302 149 C CB 0.366 28.131 27.740 0.043 0.000 2.655 149 C HN 0.500 nan 8.230 nan 0.000 0.656 150 D N 0.385 120.797 120.400 0.020 0.000 2.137 150 D HA 0.086 4.726 4.640 -0.001 0.000 0.202 150 D C 0.324 176.635 176.300 0.019 0.000 0.970 150 D CA 1.456 55.471 54.000 0.024 0.000 0.837 150 D CB 0.150 40.960 40.800 0.016 0.000 0.981 150 D HN 0.501 nan 8.370 nan 0.000 0.475 151 I N 0.848 121.413 120.570 -0.007 0.000 2.582 151 I HA 0.314 4.483 4.170 -0.001 0.000 0.292 151 I C -0.652 175.454 176.117 -0.019 0.000 1.066 151 I CA -0.705 60.590 61.300 -0.008 0.000 1.053 151 I CB 2.906 40.874 38.000 -0.053 0.000 1.241 151 I HN -0.316 nan 8.210 nan 0.000 0.421 152 I N 5.413 126.008 120.570 0.041 0.000 2.389 152 I HA 0.350 4.520 4.170 -0.001 0.000 0.288 152 I C -1.177 175.088 176.117 0.247 0.000 0.999 152 I CA -0.791 60.545 61.300 0.060 0.000 1.129 152 I CB 1.255 39.267 38.000 0.021 0.000 1.288 152 I HN 0.331 nan 8.210 nan 0.000 0.444 153 Y N 4.227 124.514 120.300 -0.021 0.000 2.342 153 Y HA 0.688 5.237 4.550 -0.001 0.000 0.334 153 Y C 0.437 176.335 175.900 -0.004 0.000 1.067 153 Y CA -1.543 56.550 58.100 -0.011 0.000 1.128 153 Y CB 1.868 40.322 38.460 -0.009 0.000 1.200 153 Y HN 0.568 nan 8.280 nan 0.000 0.464 154 A N 1.765 124.679 122.820 0.157 0.000 2.340 154 A HA 0.807 5.126 4.320 -0.001 0.000 0.331 154 A C 0.294 177.915 177.584 0.061 0.000 1.140 154 A CA -0.267 51.845 52.037 0.124 0.000 0.801 154 A CB 0.754 19.883 19.000 0.214 0.000 1.234 154 A HN 0.841 nan 8.150 nan 0.000 0.469 155 G N -0.509 108.307 108.800 0.027 0.000 2.537 155 G HA2 0.424 4.384 3.960 -0.001 0.000 0.273 155 G HA3 0.424 4.384 3.960 -0.001 0.000 0.273 155 G C 0.354 175.257 174.900 0.004 0.000 1.189 155 G CA -0.212 44.890 45.100 0.004 0.000 0.881 155 G HN 0.829 nan 8.290 nan 0.000 0.535 156 E N 0.030 120.227 120.200 -0.004 0.000 2.147 156 E HA -0.165 4.185 4.350 -0.001 0.000 0.199 156 E C 1.352 177.952 176.600 0.001 0.000 1.005 156 E CA 1.132 57.532 56.400 -0.000 0.000 0.810 156 E CB 0.029 29.725 29.700 -0.007 0.000 0.736 156 E HN 0.456 nan 8.360 nan 0.000 0.460 157 K N 0.019 120.406 120.400 -0.022 0.000 2.440 157 K HA 0.297 4.616 4.320 -0.001 0.000 0.206 157 K C -0.117 176.443 176.600 -0.066 0.000 1.025 157 K CA -0.340 55.925 56.287 -0.037 0.000 1.135 157 K CB 1.201 33.663 32.500 -0.063 0.000 0.856 157 K HN -0.031 nan 8.250 nan 0.000 0.502 158 A N 1.649 124.439 122.820 -0.050 0.000 2.407 158 A HA 0.154 4.474 4.320 -0.001 0.000 0.248 158 A C -0.267 177.291 177.584 -0.043 0.000 1.082 158 A CA 0.195 52.162 52.037 -0.116 0.000 0.785 158 A CB 0.361 19.303 19.000 -0.096 0.000 1.020 158 A HN 0.261 nan 8.150 nan 0.000 0.489 159 Q N 0.229 119.942 119.800 -0.146 0.000 2.305 159 Q HA 0.519 4.859 4.340 -0.001 0.000 0.271 159 Q C -1.917 174.093 176.000 0.017 0.000 1.046 159 Q CA -0.196 55.675 55.803 0.114 0.000 0.798 159 Q CB 2.248 31.198 28.738 0.354 0.000 1.286 159 Q HN 0.655 nan 8.270 nan 0.000 0.435 160 F N 1.033 121.161 119.950 0.297 0.000 2.469 160 F HA 0.831 5.358 4.527 -0.001 0.000 0.332 160 F C 0.149 176.117 175.800 0.279 0.000 1.103 160 F CA -0.632 57.547 58.000 0.300 0.000 0.979 160 F CB 2.025 41.111 39.000 0.143 0.000 1.137 160 F HN 0.564 nan 8.300 nan 0.000 0.463 161 A N 2.109 125.205 122.820 0.460 0.000 2.604 161 A HA 0.672 4.992 4.320 -0.001 0.000 0.295 161 A C -1.550 176.106 177.584 0.121 0.000 1.067 161 A CA -0.841 51.266 52.037 0.117 0.000 0.683 161 A CB 1.763 20.566 19.000 -0.329 0.000 1.281 161 A HN 0.530 nan 8.150 nan 0.000 0.407 162 Q N 1.914 121.744 119.800 0.049 0.000 2.626 162 Q HA 0.289 4.629 4.340 -0.001 0.000 0.239 162 Q C -2.262 173.731 176.000 -0.012 0.000 1.101 162 Q CA -1.547 54.285 55.803 0.049 0.000 0.918 162 Q CB 1.601 30.372 28.738 0.054 0.000 1.151 162 Q HN 0.567 nan 8.270 nan 0.000 0.531 163 P HA 0.121 nan 4.420 nan 0.000 0.254 163 P C 0.271 177.555 177.300 -0.028 0.000 1.494 163 P CA 0.072 63.125 63.100 -0.078 0.000 0.961 163 P CB 0.645 32.248 31.700 -0.161 0.000 1.493 164 E N 0.126 120.328 120.200 0.003 0.000 2.153 164 E HA -0.154 4.196 4.350 -0.001 0.000 0.194 164 E C 1.689 178.292 176.600 0.005 0.000 0.988 164 E CA 0.799 57.208 56.400 0.014 0.000 0.811 164 E CB -0.839 28.876 29.700 0.025 0.000 0.746 164 E HN 0.170 nan 8.360 nan 0.000 0.466 165 I N 0.365 120.933 120.570 -0.004 0.000 2.335 165 I HA -0.228 3.942 4.170 -0.001 0.000 0.251 165 I C 1.561 177.672 176.117 -0.010 0.000 1.129 165 I CA 1.239 62.535 61.300 -0.006 0.000 1.402 165 I CB 0.008 38.002 38.000 -0.010 0.000 1.069 165 I HN 0.104 nan 8.210 nan 0.000 0.424 166 L N 0.187 121.399 121.223 -0.018 0.000 2.201 166 L HA -0.087 4.252 4.340 -0.001 0.000 0.212 166 L C 1.976 178.840 176.870 -0.010 0.000 1.105 166 L CA 1.176 56.003 54.840 -0.020 0.000 0.775 166 L CB -0.580 41.457 42.059 -0.035 0.000 0.913 166 L HN 0.341 nan 8.230 nan 0.000 0.440 167 I N -3.581 116.987 120.570 -0.003 0.000 3.891 167 I HA 0.438 4.608 4.170 -0.001 0.000 0.331 167 I C 1.062 177.184 176.117 0.009 0.000 1.406 167 I CA 0.183 61.487 61.300 0.006 0.000 1.139 167 I CB -0.121 37.888 38.000 0.014 0.000 1.056 167 I HN 0.136 nan 8.210 nan 0.000 0.399 168 G N 1.679 110.483 108.800 0.006 0.000 2.182 168 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.248 168 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.248 168 G C 0.020 174.928 174.900 0.015 0.000 1.042 168 G CA 0.474 45.579 45.100 0.008 0.000 0.775 168 G HN 0.553 nan 8.290 nan 0.000 0.501 169 T N -0.698 113.866 114.554 0.017 0.000 2.724 169 T HA 0.793 5.143 4.350 -0.001 0.000 0.274 169 T C 0.430 175.141 174.700 0.017 0.000 0.984 169 T CA -0.278 61.837 62.100 0.023 0.000 1.024 169 T CB 2.144 71.032 68.868 0.033 0.000 1.320 169 T HN 1.155 nan 8.240 nan 0.000 0.555 170 I N -1.976 118.604 120.570 0.018 0.000 2.957 170 I HA 0.724 4.894 4.170 -0.001 0.000 0.310 170 I C -3.075 173.047 176.117 0.007 0.000 1.063 170 I CA -3.331 57.976 61.300 0.012 0.000 1.033 170 I CB 1.502 39.508 38.000 0.011 0.000 1.230 170 I HN 0.259 nan 8.210 nan 0.000 0.447 171 P HA 0.170 nan 4.420 nan 0.000 0.263 171 P C 0.301 177.587 177.300 -0.023 0.000 1.195 171 P CA 0.078 63.181 63.100 0.005 0.000 0.762 171 P CB 0.647 32.359 31.700 0.020 0.000 0.799 172 G N 2.019 110.779 108.800 -0.068 0.000 3.774 172 G HA2 0.409 4.369 3.960 -0.001 0.000 0.287 172 G HA3 0.409 4.369 3.960 -0.001 0.000 0.287 172 G C 0.408 175.202 174.900 -0.175 0.000 1.030 172 G CA 0.012 45.041 45.100 -0.119 0.000 0.824 172 G HN 0.597 nan 8.290 nan 0.000 0.518 173 A N -0.589 122.172 122.820 -0.099 0.000 2.897 173 A HA 0.586 4.905 4.320 -0.001 0.000 0.230 173 A C 1.238 178.834 177.584 0.020 0.000 0.896 173 A CA 0.595 52.600 52.037 -0.054 0.000 1.114 173 A CB -0.341 18.659 19.000 0.001 0.000 1.230 173 A HN 1.484 nan 8.150 nan 0.000 0.481 174 G N -1.071 107.725 108.800 -0.007 0.000 2.175 174 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.244 174 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.244 174 G C 1.498 176.398 174.900 -0.000 0.000 0.982 174 G CA 0.905 46.000 45.100 -0.008 0.000 0.641 174 G HN 1.622 nan 8.290 nan 0.000 0.527 175 G N 0.825 109.637 108.800 0.020 0.000 2.631 175 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.219 175 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.219 175 G C 2.062 176.967 174.900 0.007 0.000 1.214 175 G CA 3.234 48.353 45.100 0.031 0.000 0.785 175 G HN 1.641 nan 8.290 nan 0.000 0.596 176 T N -2.077 112.476 114.554 -0.001 0.000 2.867 176 T HA -0.059 4.291 4.350 -0.001 0.000 0.268 176 T C 2.247 176.933 174.700 -0.023 0.000 1.057 176 T CA 1.755 63.850 62.100 -0.008 0.000 1.136 176 T CB -0.141 68.724 68.868 -0.005 0.000 0.874 176 T HN 0.249 nan 8.240 nan 0.000 0.466 177 Q N 1.203 120.982 119.800 -0.034 0.000 2.033 177 Q HA 0.163 4.502 4.340 -0.001 0.000 0.196 177 Q C 2.692 178.631 176.000 -0.102 0.000 0.970 177 Q CA 1.202 56.971 55.803 -0.057 0.000 0.828 177 Q CB -0.335 28.369 28.738 -0.057 0.000 0.895 177 Q HN 0.600 nan 8.270 nan 0.000 0.440 178 R N 0.226 120.658 120.500 -0.115 0.000 2.073 178 R HA -0.048 4.291 4.340 -0.001 0.000 0.229 178 R C 2.351 178.577 176.300 -0.124 0.000 1.120 178 R CA 0.595 56.592 56.100 -0.172 0.000 0.967 178 R CB -0.443 29.773 30.300 -0.139 0.000 0.862 178 R HN 0.098 nan 8.270 nan 0.000 0.436 179 L N 1.004 122.187 121.223 -0.067 0.000 1.989 179 L HA -0.179 4.161 4.340 -0.001 0.000 0.211 179 L C 1.966 178.806 176.870 -0.050 0.000 1.071 179 L CA 2.038 56.849 54.840 -0.048 0.000 0.749 179 L CB -0.869 41.181 42.059 -0.015 0.000 0.890 179 L HN 0.074 nan 8.230 nan 0.000 0.431 180 T N -0.527 114.001 114.554 -0.043 0.000 2.788 180 T HA -0.189 4.161 4.350 -0.001 0.000 0.268 180 T C 1.992 176.676 174.700 -0.028 0.000 1.044 180 T CA 1.633 63.715 62.100 -0.028 0.000 1.139 180 T CB -0.212 68.644 68.868 -0.020 0.000 0.867 180 T HN 0.339 nan 8.240 nan 0.000 0.454 181 R N 0.627 121.093 120.500 -0.057 0.000 2.115 181 R HA 0.096 4.435 4.340 -0.001 0.000 0.230 181 R C 2.669 178.965 176.300 -0.007 0.000 1.111 181 R CA 1.130 57.207 56.100 -0.038 0.000 0.976 181 R CB -0.261 29.936 30.300 -0.173 0.000 0.870 181 R HN 0.355 nan 8.270 nan 0.000 0.445 182 A N 0.091 122.882 122.820 -0.048 0.000 1.861 182 A HA -0.020 4.299 4.320 -0.001 0.000 0.212 182 A C 1.981 179.553 177.584 -0.019 0.000 1.199 182 A CA 0.954 52.975 52.037 -0.027 0.000 0.613 182 A CB 0.066 19.028 19.000 -0.065 0.000 0.846 182 A HN 0.116 nan 8.150 nan 0.000 0.446 183 V N -0.963 118.933 119.914 -0.030 0.000 3.660 183 V HA 0.432 4.552 4.120 -0.001 0.000 0.276 183 V C 1.092 177.178 176.094 -0.014 0.000 1.317 183 V CA 0.571 62.855 62.300 -0.028 0.000 1.097 183 V CB -0.931 30.867 31.823 -0.041 0.000 0.863 183 V HN 1.202 nan 8.190 nan 0.000 0.438 184 G N 0.843 109.640 108.800 -0.007 0.000 2.699 184 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.686 184 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.686 184 G C 0.324 175.222 174.900 -0.003 0.000 1.301 184 G CA 0.207 45.307 45.100 -0.000 0.000 0.816 184 G HN 0.226 nan 8.290 nan 0.000 0.595 185 K N 0.073 120.473 120.400 0.000 0.000 1.991 185 K HA -0.080 4.239 4.320 -0.001 0.000 0.212 185 K C 2.844 179.443 176.600 -0.001 0.000 1.049 185 K CA 2.359 58.645 56.287 -0.000 0.000 0.932 185 K CB -0.471 32.030 32.500 0.002 0.000 0.717 185 K HN 0.604 nan 8.250 nan 0.000 0.441 186 S N 0.526 116.226 115.700 -0.001 0.000 2.369 186 S HA -0.194 4.276 4.470 -0.001 0.000 0.225 186 S C 1.885 176.485 174.600 -0.001 0.000 1.043 186 S CA 1.656 59.856 58.200 -0.001 0.000 1.074 186 S CB -0.449 62.751 63.200 -0.001 0.000 0.962 186 S HN 0.375 nan 8.310 nan 0.000 0.433 187 L N 1.456 122.677 121.223 -0.002 0.000 2.141 187 L HA 0.143 4.482 4.340 -0.001 0.000 0.209 187 L C 2.399 179.268 176.870 -0.002 0.000 1.094 187 L CA 1.987 56.826 54.840 -0.002 0.000 0.763 187 L CB -1.207 40.848 42.059 -0.006 0.000 0.908 187 L HN 0.351 nan 8.230 nan 0.000 0.437 188 A N -1.185 121.632 122.820 -0.004 0.000 1.897 188 A HA -0.149 4.170 4.320 -0.001 0.000 0.215 188 A C 2.182 179.766 177.584 -0.000 0.000 1.181 188 A CA 1.698 53.733 52.037 -0.003 0.000 0.620 188 A CB -0.417 18.579 19.000 -0.007 0.000 0.821 188 A HN 0.402 nan 8.150 nan 0.000 0.443 189 M N -0.551 119.048 119.600 -0.001 0.000 2.086 189 M HA -0.158 4.322 4.480 -0.001 0.000 0.261 189 M C 2.087 178.386 176.300 -0.002 0.000 1.067 189 M CA 1.937 57.236 55.300 -0.001 0.000 1.116 189 M CB -1.332 31.267 32.600 -0.001 0.000 1.348 189 M HN 0.687 nan 8.290 nan 0.000 0.407 190 E N 0.092 120.291 120.200 -0.001 0.000 2.058 190 E HA -0.206 4.143 4.350 -0.001 0.000 0.194 190 E C 2.059 178.657 176.600 -0.003 0.000 0.997 190 E CA 1.391 57.789 56.400 -0.002 0.000 0.801 190 E CB 0.023 29.723 29.700 -0.000 0.000 0.746 190 E HN 0.433 nan 8.360 nan 0.000 0.450 191 M N -0.169 119.431 119.600 0.001 0.000 2.099 191 M HA -0.159 4.321 4.480 -0.001 0.000 0.262 191 M C 2.317 178.616 176.300 -0.002 0.000 1.067 191 M CA 1.147 56.448 55.300 0.003 0.000 1.124 191 M CB 0.034 32.644 32.600 0.017 0.000 1.353 191 M HN 0.068 nan 8.290 nan 0.000 0.410 192 V N 0.460 120.375 119.914 0.002 0.000 2.548 192 V HA -0.197 3.923 4.120 -0.001 0.000 0.249 192 V C 2.103 178.194 176.094 -0.005 0.000 1.055 192 V CA 1.374 63.675 62.300 0.001 0.000 1.065 192 V CB -0.562 31.264 31.823 0.004 0.000 0.681 192 V HN 0.460 nan 8.190 nan 0.000 0.462 193 L N 0.306 121.526 121.223 -0.006 0.000 2.270 193 L HA -0.034 4.306 4.340 -0.001 0.000 0.210 193 L C 2.453 179.316 176.870 -0.012 0.000 1.104 193 L CA 1.672 56.507 54.840 -0.008 0.000 0.804 193 L CB -0.619 41.437 42.059 -0.006 0.000 0.937 193 L HN 0.559 nan 8.230 nan 0.000 0.450 194 T N -5.185 109.359 114.554 -0.016 0.000 3.000 194 T HA 0.264 4.614 4.350 -0.001 0.000 0.248 194 T C 1.508 176.186 174.700 -0.037 0.000 1.034 194 T CA 0.555 62.641 62.100 -0.023 0.000 1.060 194 T CB 0.813 69.669 68.868 -0.020 0.000 0.983 194 T HN 0.324 nan 8.240 nan 0.000 0.482 195 G N 1.603 110.378 108.800 -0.042 0.000 2.157 195 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.248 195 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.248 195 G C -0.330 174.507 174.900 -0.105 0.000 0.979 195 G CA 0.027 45.083 45.100 -0.074 0.000 0.650 195 G HN 0.596 nan 8.290 nan 0.000 0.529 196 D N 0.434 120.794 120.400 -0.066 0.000 2.378 196 D HA 0.435 5.074 4.640 -0.001 0.000 0.238 196 D C 1.239 177.504 176.300 -0.057 0.000 1.180 196 D CA 0.251 54.215 54.000 -0.060 0.000 0.895 196 D CB 0.402 41.188 40.800 -0.023 0.000 1.192 196 D HN 0.508 nan 8.370 nan 0.000 0.438 197 R N 0.762 121.240 120.500 -0.037 0.000 2.668 197 R HA 0.676 5.015 4.340 -0.001 0.000 0.279 197 R C -0.081 176.274 176.300 0.092 0.000 0.976 197 R CA -0.889 55.227 56.100 0.027 0.000 0.978 197 R CB 1.331 31.648 30.300 0.030 0.000 1.133 197 R HN 0.473 nan 8.270 nan 0.000 0.484 198 I N -2.037 118.632 120.570 0.164 0.000 2.740 198 I HA 0.480 4.649 4.170 -0.001 0.000 0.303 198 I C 0.273 176.522 176.117 0.221 0.000 1.044 198 I CA -0.940 60.452 61.300 0.153 0.000 1.064 198 I CB 2.271 40.341 38.000 0.116 0.000 1.249 198 I HN 0.651 nan 8.210 nan 0.000 0.433 199 S N 3.709 119.507 115.700 0.163 0.000 2.634 199 S HA 0.507 4.976 4.470 -0.001 0.000 0.261 199 S C 1.337 176.061 174.600 0.207 0.000 1.271 199 S CA -0.101 58.200 58.200 0.167 0.000 0.985 199 S CB 1.438 64.700 63.200 0.103 0.000 0.968 199 S HN 1.010 nan 8.310 nan 0.000 0.568 200 A N 0.575 123.509 122.820 0.190 0.000 1.917 200 A HA -0.157 4.162 4.320 -0.001 0.000 0.219 200 A C 2.215 179.858 177.584 0.098 0.000 1.182 200 A CA 2.002 54.155 52.037 0.193 0.000 0.633 200 A CB -1.212 17.863 19.000 0.124 0.000 0.819 200 A HN 0.826 nan 8.150 nan 0.000 0.448 201 Q N -0.049 119.791 119.800 0.066 0.000 2.123 201 Q HA -0.068 4.272 4.340 -0.001 0.000 0.199 201 Q C 1.502 177.514 176.000 0.021 0.000 0.966 201 Q CA 1.391 57.213 55.803 0.031 0.000 0.845 201 Q CB -0.195 28.558 28.738 0.025 0.000 0.907 201 Q HN 0.617 nan 8.270 nan 0.000 0.439 202 D N 0.164 120.585 120.400 0.036 0.000 2.178 202 D HA -0.115 4.525 4.640 -0.001 0.000 0.201 202 D C 1.542 177.833 176.300 -0.015 0.000 0.980 202 D CA 1.402 55.414 54.000 0.020 0.000 0.842 202 D CB -0.054 40.771 40.800 0.041 0.000 0.948 202 D HN 0.306 nan 8.370 nan 0.000 0.472 203 A N 0.602 123.401 122.820 -0.035 0.000 1.970 203 A HA -0.103 4.217 4.320 -0.001 0.000 0.216 203 A C 2.066 179.578 177.584 -0.120 0.000 1.170 203 A CA 1.302 53.251 52.037 -0.146 0.000 0.645 203 A CB -0.169 18.623 19.000 -0.347 0.000 0.816 203 A HN 0.051 nan 8.150 nan 0.000 0.447 204 K N -0.022 120.338 120.400 -0.066 0.000 2.026 204 K HA -0.149 4.171 4.320 -0.001 0.000 0.208 204 K C 2.319 178.894 176.600 -0.041 0.000 1.048 204 K CA 2.119 58.376 56.287 -0.051 0.000 0.929 204 K CB -0.737 31.743 32.500 -0.033 0.000 0.713 204 K HN 0.318 nan 8.250 nan 0.000 0.439 205 Q N -0.566 119.216 119.800 -0.031 0.000 2.181 205 Q HA -0.040 4.299 4.340 -0.001 0.000 0.205 205 Q C 2.017 178.001 176.000 -0.027 0.000 0.980 205 Q CA 1.595 57.385 55.803 -0.023 0.000 0.862 205 Q CB -0.649 28.081 28.738 -0.014 0.000 0.905 205 Q HN 0.566 nan 8.270 nan 0.000 0.429 206 A N -1.423 121.374 122.820 -0.039 0.000 2.123 206 A HA 0.455 4.775 4.320 -0.001 0.000 0.214 206 A C 1.979 179.538 177.584 -0.042 0.000 1.152 206 A CA 1.163 53.176 52.037 -0.040 0.000 0.728 206 A CB -0.530 18.439 19.000 -0.052 0.000 0.814 206 A HN 1.418 nan 8.150 nan 0.000 0.464 207 G N -1.445 107.325 108.800 -0.050 0.000 2.176 207 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.253 207 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.253 207 G C 0.830 175.692 174.900 -0.064 0.000 0.979 207 G CA 0.603 45.679 45.100 -0.040 0.000 0.641 207 G HN 0.829 nan 8.290 nan 0.000 0.530 208 L N 0.727 121.879 121.223 -0.118 0.000 2.127 208 L HA 0.344 4.684 4.340 -0.001 0.000 0.211 208 L C 1.571 178.328 176.870 -0.189 0.000 1.089 208 L CA 2.531 57.259 54.840 -0.187 0.000 0.757 208 L CB -0.126 41.740 42.059 -0.321 0.000 0.899 208 L HN 1.055 nan 8.230 nan 0.000 0.434 209 V N -4.385 115.434 119.914 -0.159 0.000 3.074 209 V HA 0.633 4.753 4.120 -0.001 0.000 0.314 209 V C 0.571 176.650 176.094 -0.025 0.000 1.117 209 V CA 0.079 62.333 62.300 -0.078 0.000 1.014 209 V CB 1.524 33.302 31.823 -0.075 0.000 1.057 209 V HN 0.152 nan 8.190 nan 0.000 0.438 210 S N 0.150 115.869 115.700 0.030 0.000 2.540 210 S HA 0.422 4.892 4.470 -0.001 0.000 0.222 210 S C 0.265 174.825 174.600 -0.066 0.000 1.008 210 S CA -0.074 58.137 58.200 0.018 0.000 0.939 210 S CB -0.019 63.227 63.200 0.077 0.000 0.865 210 S HN 0.859 nan 8.310 nan 0.000 0.499 211 K N 0.880 121.195 120.400 -0.141 0.000 2.561 211 K HA 0.493 4.813 4.320 -0.001 0.000 0.254 211 K C -1.861 174.596 176.600 -0.239 0.000 0.942 211 K CA -0.546 55.541 56.287 -0.333 0.000 0.818 211 K CB 1.702 33.694 32.500 -0.847 0.000 1.306 211 K HN 0.149 nan 8.250 nan 0.000 0.435 212 I N 3.609 124.082 120.570 -0.162 0.000 2.385 212 I HA 0.397 4.566 4.170 -0.001 0.000 0.294 212 I C -0.278 175.777 176.117 -0.104 0.000 0.988 212 I CA -0.816 60.430 61.300 -0.089 0.000 1.265 212 I CB 1.248 39.221 38.000 -0.045 0.000 1.388 212 I HN 0.577 nan 8.210 nan 0.000 0.480 213 C N 5.182 124.446 119.300 -0.059 0.000 2.889 213 C HA 0.496 4.956 4.460 -0.001 0.000 0.307 213 C C -2.579 172.400 174.990 -0.018 0.000 1.251 213 C CA -1.698 57.294 59.018 -0.043 0.000 1.593 213 C CB 1.679 29.405 27.740 -0.022 0.000 2.104 213 C HN 0.442 nan 8.230 nan 0.000 0.476 214 P HA 0.084 nan 4.420 nan 0.000 0.265 214 P C 0.890 178.187 177.300 -0.005 0.000 1.193 214 P CA 0.284 63.379 63.100 -0.009 0.000 0.765 214 P CB 0.415 32.111 31.700 -0.007 0.000 0.823 215 V N 2.945 122.853 119.914 -0.010 0.000 2.317 215 V HA -0.293 3.826 4.120 -0.001 0.000 0.251 215 V C 1.854 177.945 176.094 -0.005 0.000 1.065 215 V CA 2.107 64.399 62.300 -0.013 0.000 1.049 215 V CB -1.088 30.720 31.823 -0.024 0.000 0.651 215 V HN 0.598 nan 8.190 nan 0.000 0.450 216 E N 0.160 120.358 120.200 -0.004 0.000 2.208 216 E HA -0.104 4.246 4.350 -0.001 0.000 0.193 216 E C 2.050 178.654 176.600 0.007 0.000 0.988 216 E CA 1.457 57.857 56.400 -0.000 0.000 0.828 216 E CB -0.256 29.444 29.700 -0.002 0.000 0.763 216 E HN 0.837 nan 8.360 nan 0.000 0.478 217 T N -2.094 112.467 114.554 0.011 0.000 3.044 217 T HA 0.162 4.511 4.350 -0.001 0.000 0.260 217 T C 1.499 176.222 174.700 0.038 0.000 1.019 217 T CA -0.353 61.760 62.100 0.020 0.000 0.921 217 T CB -0.020 68.858 68.868 0.016 0.000 1.053 217 T HN 0.003 nan 8.240 nan 0.000 0.533 218 L N 2.382 123.629 121.223 0.040 0.000 1.997 218 L HA -0.082 4.258 4.340 -0.001 0.000 0.216 218 L C 2.388 179.313 176.870 0.091 0.000 1.074 218 L CA 1.833 56.717 54.840 0.073 0.000 0.763 218 L CB -1.027 41.067 42.059 0.058 0.000 0.890 218 L HN 0.209 nan 8.230 nan 0.000 0.434 219 V N -0.603 119.346 119.914 0.058 0.000 2.407 219 V HA -0.273 3.846 4.120 -0.001 0.000 0.248 219 V C 2.757 178.877 176.094 0.044 0.000 1.055 219 V CA 1.824 64.152 62.300 0.048 0.000 1.049 219 V CB -0.759 31.085 31.823 0.035 0.000 0.662 219 V HN 0.626 nan 8.190 nan 0.000 0.455 220 E N -0.506 119.720 120.200 0.043 0.000 2.072 220 E HA -0.195 4.155 4.350 -0.001 0.000 0.190 220 E C 2.229 178.865 176.600 0.060 0.000 0.982 220 E CA 1.207 57.630 56.400 0.038 0.000 0.803 220 E CB -0.250 29.468 29.700 0.029 0.000 0.755 220 E HN 0.768 nan 8.360 nan 0.000 0.453 221 E N -0.055 120.200 120.200 0.092 0.000 2.118 221 E HA -0.182 4.168 4.350 -0.001 0.000 0.195 221 E C 2.230 178.969 176.600 0.232 0.000 0.992 221 E CA 1.248 57.740 56.400 0.153 0.000 0.804 221 E CB -0.403 29.389 29.700 0.154 0.000 0.741 221 E HN 0.500 nan 8.360 nan 0.000 0.458 222 A N 1.200 124.120 122.820 0.167 0.000 1.897 222 A HA -0.110 4.210 4.320 -0.001 0.000 0.215 222 A C 2.262 179.806 177.584 -0.066 0.000 1.181 222 A CA 0.818 52.826 52.037 -0.048 0.000 0.620 222 A CB -0.565 18.376 19.000 -0.099 0.000 0.821 222 A HN 0.130 nan 8.150 nan 0.000 0.443 223 I N -0.414 120.146 120.570 -0.018 0.000 2.264 223 I HA -0.336 3.834 4.170 -0.001 0.000 0.248 223 I C 2.781 178.889 176.117 -0.014 0.000 1.111 223 I CA 1.514 62.798 61.300 -0.028 0.000 1.382 223 I CB -0.331 37.660 38.000 -0.015 0.000 1.060 223 I HN 0.448 nan 8.210 nan 0.000 0.418 224 Q N -0.500 119.311 119.800 0.019 0.000 2.046 224 Q HA -0.253 4.087 4.340 -0.001 0.000 0.200 224 Q C 2.543 178.560 176.000 0.029 0.000 0.975 224 Q CA 1.967 57.788 55.803 0.031 0.000 0.836 224 Q CB -0.410 28.360 28.738 0.053 0.000 0.896 224 Q HN 0.645 nan 8.270 nan 0.000 0.428 225 C N 0.435 119.761 119.300 0.043 0.000 2.413 225 C HA -0.173 4.286 4.460 -0.001 0.000 0.276 225 C C 2.834 177.803 174.990 -0.035 0.000 1.236 225 C CA 1.199 60.230 59.018 0.020 0.000 1.735 225 C CB -1.076 26.654 27.740 -0.017 0.000 2.031 225 C HN 0.605 nan 8.230 nan 0.000 0.474 226 A N -0.073 122.704 122.820 -0.071 0.000 1.940 226 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 226 A C 1.998 179.553 177.584 -0.047 0.000 1.176 226 A CA 2.002 53.995 52.037 -0.073 0.000 0.631 226 A CB -0.760 18.184 19.000 -0.093 0.000 0.814 226 A HN 0.802 nan 8.150 nan 0.000 0.446 227 E N -0.097 120.084 120.200 -0.031 0.000 2.058 227 E HA -0.223 4.127 4.350 -0.001 0.000 0.194 227 E C 2.089 178.688 176.600 -0.002 0.000 0.997 227 E CA 1.592 57.982 56.400 -0.017 0.000 0.801 227 E CB -0.165 29.532 29.700 -0.005 0.000 0.746 227 E HN 0.596 nan 8.360 nan 0.000 0.450 228 K N 0.496 120.900 120.400 0.008 0.000 2.001 228 K HA -0.188 4.132 4.320 -0.001 0.000 0.214 228 K C 2.237 178.845 176.600 0.013 0.000 1.050 228 K CA 1.466 57.766 56.287 0.021 0.000 0.934 228 K CB -0.332 32.185 32.500 0.028 0.000 0.718 228 K HN 0.145 nan 8.250 nan 0.000 0.443 229 I N 1.128 121.695 120.570 -0.005 0.000 2.151 229 I HA -0.311 3.859 4.170 -0.001 0.000 0.243 229 I C 2.517 178.620 176.117 -0.023 0.000 1.080 229 I CA 1.296 62.584 61.300 -0.020 0.000 1.339 229 I CB -0.485 37.495 38.000 -0.033 0.000 1.039 229 I HN 0.204 nan 8.210 nan 0.000 0.409 230 A N -0.356 122.451 122.820 -0.022 0.000 2.019 230 A HA -0.186 4.134 4.320 -0.001 0.000 0.219 230 A C 2.429 180.019 177.584 0.008 0.000 1.164 230 A CA 1.980 54.005 52.037 -0.019 0.000 0.644 230 A CB -0.564 18.418 19.000 -0.030 0.000 0.805 230 A HN 0.385 nan 8.150 nan 0.000 0.449 231 S N 0.264 115.983 115.700 0.031 0.000 2.428 231 S HA -0.029 4.441 4.470 -0.001 0.000 0.230 231 S C 0.870 175.557 174.600 0.145 0.000 1.014 231 S CA 0.114 58.364 58.200 0.084 0.000 0.957 231 S CB -0.321 62.934 63.200 0.092 0.000 0.784 231 S HN 0.656 nan 8.310 nan 0.000 0.499 232 N N 1.413 120.137 118.700 0.041 0.000 2.381 232 N HA 0.096 4.836 4.740 -0.001 0.000 0.254 232 N C -0.143 175.236 175.510 -0.218 0.000 1.264 232 N CA 0.050 53.018 53.050 -0.136 0.000 0.942 232 N CB 0.340 38.719 38.487 -0.180 0.000 1.190 232 N HN 0.066 nan 8.380 nan 0.000 0.495 233 S N -0.064 115.324 115.700 -0.521 0.000 2.510 233 S HA 0.049 4.519 4.470 -0.001 0.000 0.279 233 S C 1.156 175.646 174.600 -0.184 0.000 1.284 233 S CA -0.298 57.702 58.200 -0.333 0.000 1.059 233 S CB 0.204 63.107 63.200 -0.495 0.000 0.901 233 S HN 0.341 nan 8.310 nan 0.000 0.491 234 K N 4.097 124.442 120.400 -0.092 0.000 2.057 234 K HA -0.076 4.244 4.320 -0.001 0.000 0.207 234 K C 1.797 178.361 176.600 -0.060 0.000 1.049 234 K CA 1.541 57.792 56.287 -0.061 0.000 0.931 234 K CB -0.192 32.291 32.500 -0.028 0.000 0.714 234 K HN 0.722 nan 8.250 nan 0.000 0.440 235 I N 0.567 121.101 120.570 -0.059 0.000 2.252 235 I HA -0.215 3.955 4.170 -0.001 0.000 0.245 235 I C 2.180 178.260 176.117 -0.061 0.000 1.102 235 I CA 0.937 62.210 61.300 -0.046 0.000 1.385 235 I CB 0.052 38.033 38.000 -0.033 0.000 1.064 235 I HN -0.003 nan 8.210 nan 0.000 0.414 236 V N 0.016 119.868 119.914 -0.102 0.000 2.548 236 V HA -0.162 3.958 4.120 -0.001 0.000 0.249 236 V C 2.317 178.357 176.094 -0.090 0.000 1.055 236 V CA 1.627 63.863 62.300 -0.105 0.000 1.065 236 V CB 0.108 31.837 31.823 -0.158 0.000 0.681 236 V HN 0.288 nan 8.190 nan 0.000 0.462 237 V N 0.900 120.751 119.914 -0.104 0.000 2.343 237 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 237 V C 2.934 179.002 176.094 -0.043 0.000 1.051 237 V CA 2.261 64.516 62.300 -0.075 0.000 1.036 237 V CB -1.227 30.549 31.823 -0.078 0.000 0.654 237 V HN 0.680 nan 8.190 nan 0.000 0.451 238 A N -0.834 121.964 122.820 -0.036 0.000 1.908 238 A HA -0.266 4.054 4.320 -0.001 0.000 0.218 238 A C 2.207 179.785 177.584 -0.010 0.000 1.181 238 A CA 2.333 54.361 52.037 -0.016 0.000 0.627 238 A CB -0.492 18.501 19.000 -0.011 0.000 0.818 238 A HN 0.515 nan 8.150 nan 0.000 0.445 239 M N -0.727 118.864 119.600 -0.015 0.000 2.229 239 M HA -0.094 4.386 4.480 -0.001 0.000 0.264 239 M C 2.453 178.751 176.300 -0.004 0.000 1.063 239 M CA 1.239 56.536 55.300 -0.005 0.000 1.114 239 M CB -0.282 32.316 32.600 -0.003 0.000 1.387 239 M HN 0.489 nan 8.290 nan 0.000 0.420 240 A N 0.504 123.316 122.820 -0.013 0.000 1.898 240 A HA -0.189 4.131 4.320 -0.001 0.000 0.216 240 A C 2.110 179.689 177.584 -0.010 0.000 1.181 240 A CA 1.884 53.913 52.037 -0.012 0.000 0.620 240 A CB -0.597 18.390 19.000 -0.022 0.000 0.819 240 A HN 0.463 nan 8.150 nan 0.000 0.442 241 K N -0.035 120.361 120.400 -0.006 0.000 2.057 241 K HA -0.206 4.114 4.320 -0.001 0.000 0.207 241 K C 1.998 178.605 176.600 0.013 0.000 1.049 241 K CA 1.756 58.046 56.287 0.006 0.000 0.931 241 K CB -0.201 32.304 32.500 0.007 0.000 0.714 241 K HN 0.586 nan 8.250 nan 0.000 0.440 242 E N -0.011 120.195 120.200 0.009 0.000 2.110 242 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 242 E C 1.906 178.508 176.600 0.003 0.000 0.988 242 E CA 1.278 57.685 56.400 0.013 0.000 0.804 242 E CB -0.080 29.626 29.700 0.011 0.000 0.745 242 E HN 0.306 nan 8.360 nan 0.000 0.458 243 S N -0.658 115.038 115.700 -0.008 0.000 2.368 243 S HA -0.100 4.369 4.470 -0.001 0.000 0.224 243 S C 1.969 176.542 174.600 -0.046 0.000 1.029 243 S CA 1.082 59.267 58.200 -0.025 0.000 0.988 243 S CB -0.099 63.086 63.200 -0.025 0.000 0.838 243 S HN 0.220 nan 8.310 nan 0.000 0.462 244 V N 2.831 122.723 119.914 -0.037 0.000 2.358 244 V HA -0.119 4.001 4.120 -0.001 0.000 0.246 244 V C 2.375 178.435 176.094 -0.057 0.000 1.047 244 V CA 1.783 64.049 62.300 -0.057 0.000 1.035 244 V CB -0.814 30.997 31.823 -0.020 0.000 0.658 244 V HN 0.496 nan 8.190 nan 0.000 0.452 245 N N 0.575 119.290 118.700 0.024 0.000 2.223 245 N HA -0.094 4.645 4.740 -0.001 0.000 0.185 245 N C 1.852 177.405 175.510 0.071 0.000 1.016 245 N CA 1.485 54.603 53.050 0.114 0.000 0.863 245 N CB -0.374 38.179 38.487 0.110 0.000 0.983 245 N HN 0.493 nan 8.380 nan 0.000 0.429 246 A N 0.933 123.749 122.820 -0.007 0.000 2.076 246 A HA 0.004 4.324 4.320 -0.001 0.000 0.220 246 A C 2.275 179.795 177.584 -0.106 0.000 1.160 246 A CA 1.530 53.550 52.037 -0.028 0.000 0.653 246 A CB -0.577 18.403 19.000 -0.034 0.000 0.801 246 A HN 0.293 nan 8.150 nan 0.000 0.455 247 A N -1.195 121.470 122.820 -0.259 0.000 2.076 247 A HA -0.005 4.314 4.320 -0.001 0.000 0.220 247 A C 1.352 178.638 177.584 -0.497 0.000 1.160 247 A CA 1.327 53.095 52.037 -0.449 0.000 0.653 247 A CB -0.648 17.941 19.000 -0.684 0.000 0.801 247 A HN 0.520 nan 8.150 nan 0.000 0.455 248 F N -0.642 119.304 119.950 -0.006 0.000 2.639 248 F HA 0.257 4.783 4.527 -0.001 0.000 0.302 248 F C 1.065 176.863 175.800 -0.003 0.000 1.097 248 F CA -0.059 57.938 58.000 -0.004 0.000 1.294 248 F CB 0.540 39.539 39.000 -0.002 0.000 1.027 248 F HN 0.144 nan 8.300 nan 0.000 0.550 249 E N -0.082 120.181 120.200 0.105 0.000 2.676 249 E HA 0.327 4.677 4.350 -0.001 0.000 0.222 249 E C 0.043 176.664 176.600 0.034 0.000 0.968 249 E CA 0.314 56.758 56.400 0.074 0.000 1.090 249 E CB 1.176 30.915 29.700 0.065 0.000 1.066 249 E HN 0.333 nan 8.360 nan 0.000 0.496 250 M N 0.302 119.911 119.600 0.015 0.000 2.562 250 M HA 0.128 4.608 4.480 -0.001 0.000 0.281 250 M C -0.604 175.688 176.300 -0.013 0.000 1.195 250 M CA -0.456 54.842 55.300 -0.003 0.000 0.888 250 M CB 2.393 34.982 32.600 -0.019 0.000 1.731 250 M HN -0.045 nan 8.290 nan 0.000 0.493 251 T N -0.448 114.099 114.554 -0.011 0.000 2.795 251 T HA 0.153 4.502 4.350 -0.001 0.000 0.314 251 T C 0.779 175.460 174.700 -0.032 0.000 1.069 251 T CA -0.492 61.598 62.100 -0.017 0.000 1.071 251 T CB 0.608 69.468 68.868 -0.012 0.000 0.988 251 T HN 0.639 nan 8.240 nan 0.000 0.543 252 L N 1.585 122.786 121.223 -0.037 0.000 2.083 252 L HA 0.035 4.375 4.340 -0.001 0.000 0.209 252 L C 2.631 179.475 176.870 -0.044 0.000 1.083 252 L CA 2.060 56.871 54.840 -0.049 0.000 0.752 252 L CB -1.551 40.480 42.059 -0.047 0.000 0.899 252 L HN 0.968 nan 8.230 nan 0.000 0.433 253 T N -0.308 114.226 114.554 -0.032 0.000 2.720 253 T HA -0.138 4.212 4.350 -0.001 0.000 0.268 253 T C 1.691 176.373 174.700 -0.030 0.000 1.037 253 T CA 1.711 63.794 62.100 -0.029 0.000 1.144 253 T CB -0.128 68.728 68.868 -0.020 0.000 0.864 253 T HN 0.395 nan 8.240 nan 0.000 0.444 254 E N 0.363 120.547 120.200 -0.027 0.000 2.170 254 E HA 0.079 4.428 4.350 -0.001 0.000 0.191 254 E C 2.522 179.102 176.600 -0.035 0.000 0.981 254 E CA 0.623 57.008 56.400 -0.025 0.000 0.830 254 E CB -0.629 29.062 29.700 -0.016 0.000 0.775 254 E HN 0.543 nan 8.360 nan 0.000 0.470 255 G N 1.007 109.780 108.800 -0.044 0.000 2.418 255 G HA2 -0.245 3.715 3.960 -0.001 0.000 0.217 255 G HA3 -0.245 3.715 3.960 -0.001 0.000 0.217 255 G C 1.844 176.703 174.900 -0.067 0.000 1.158 255 G CA 0.999 46.064 45.100 -0.059 0.000 0.771 255 G HN 0.210 nan 8.290 nan 0.000 0.545 256 S N 0.209 115.869 115.700 -0.067 0.000 2.382 256 S HA -0.047 4.422 4.470 -0.001 0.000 0.228 256 S C 2.260 176.813 174.600 -0.078 0.000 1.027 256 S CA 1.257 59.411 58.200 -0.076 0.000 0.991 256 S CB -0.126 63.033 63.200 -0.068 0.000 0.823 256 S HN 0.432 nan 8.310 nan 0.000 0.469 257 K N 0.558 120.923 120.400 -0.058 0.000 2.103 257 K HA 0.010 4.330 4.320 -0.001 0.000 0.204 257 K C 2.084 178.646 176.600 -0.064 0.000 1.052 257 K CA 0.789 57.044 56.287 -0.054 0.000 0.945 257 K CB -0.293 32.190 32.500 -0.028 0.000 0.722 257 K HN 0.189 nan 8.250 nan 0.000 0.443 258 L N 1.965 123.157 121.223 -0.052 0.000 2.017 258 L HA -0.180 4.160 4.340 -0.001 0.000 0.208 258 L C 2.342 179.177 176.870 -0.058 0.000 1.073 258 L CA 1.783 56.597 54.840 -0.044 0.000 0.745 258 L CB -0.356 41.684 42.059 -0.033 0.000 0.894 258 L HN 0.188 nan 8.230 nan 0.000 0.432 259 E N -0.553 119.604 120.200 -0.072 0.000 2.085 259 E HA -0.259 4.090 4.350 -0.001 0.000 0.194 259 E C 1.955 178.501 176.600 -0.090 0.000 0.994 259 E CA 1.252 57.609 56.400 -0.072 0.000 0.801 259 E CB 0.014 29.659 29.700 -0.093 0.000 0.743 259 E HN 0.463 nan 8.360 nan 0.000 0.453 260 K N 0.502 120.796 120.400 -0.177 0.000 2.097 260 K HA -0.161 4.158 4.320 -0.001 0.000 0.206 260 K C 2.128 178.451 176.600 -0.462 0.000 1.049 260 K CA 1.122 57.185 56.287 -0.373 0.000 0.933 260 K CB -0.173 32.041 32.500 -0.477 0.000 0.717 260 K HN -0.014 nan 8.250 nan 0.000 0.442 261 K N 1.138 121.405 120.400 -0.222 0.000 2.097 261 K HA -0.020 4.300 4.320 -0.001 0.000 0.206 261 K C 2.139 178.736 176.600 -0.006 0.000 1.049 261 K CA 0.819 57.055 56.287 -0.085 0.000 0.933 261 K CB -0.251 32.241 32.500 -0.012 0.000 0.717 261 K HN 0.052 nan 8.250 nan 0.000 0.442 262 L N -0.695 120.531 121.223 0.004 0.000 2.056 262 L HA -0.120 4.220 4.340 -0.001 0.000 0.207 262 L C 2.113 179.050 176.870 0.112 0.000 1.078 262 L CA 0.898 55.768 54.840 0.050 0.000 0.749 262 L CB -0.445 41.637 42.059 0.038 0.000 0.901 262 L HN 0.101 nan 8.230 nan 0.000 0.433 263 F N 0.523 120.449 119.950 -0.039 0.000 2.025 263 F HA -0.326 4.201 4.527 -0.001 0.000 0.297 263 F C 2.513 178.493 175.800 0.299 0.000 1.132 263 F CA 1.656 59.693 58.000 0.061 0.000 1.191 263 F CB -0.691 38.283 39.000 -0.042 0.000 0.963 263 F HN -0.029 nan 8.300 nan 0.000 0.481 264 Y N 0.477 120.786 120.300 0.014 0.000 2.193 264 Y HA -0.221 4.329 4.550 -0.001 0.000 0.285 264 Y C 2.952 178.873 175.900 0.034 0.000 1.166 264 Y CA 1.145 59.196 58.100 -0.081 0.000 1.181 264 Y CB -1.843 36.595 38.460 -0.036 0.000 0.976 264 Y HN 0.102 nan 8.280 nan 0.000 0.520 265 S N -0.579 115.236 115.700 0.192 0.000 2.382 265 S HA -0.197 4.273 4.470 -0.001 0.000 0.228 265 S C 2.250 176.900 174.600 0.084 0.000 1.027 265 S CA 1.755 60.026 58.200 0.119 0.000 0.991 265 S CB -0.667 62.579 63.200 0.078 0.000 0.823 265 S HN 0.773 nan 8.310 nan 0.000 0.469 266 T N -0.351 114.234 114.554 0.051 0.000 2.803 266 T HA -0.077 4.273 4.350 -0.001 0.000 0.269 266 T C 1.313 175.949 174.700 -0.106 0.000 1.052 266 T CA 1.003 63.067 62.100 -0.061 0.000 1.136 266 T CB -0.741 68.040 68.868 -0.144 0.000 0.864 266 T HN 0.330 nan 8.240 nan 0.000 0.467 267 F N 1.750 121.628 119.950 -0.119 0.000 2.722 267 F HA 0.415 4.942 4.527 -0.001 0.000 0.298 267 F C 2.369 178.137 175.800 -0.054 0.000 1.175 267 F CA 0.221 58.160 58.000 -0.102 0.000 1.462 267 F CB -0.293 38.621 39.000 -0.143 0.000 1.111 267 F HN 0.330 nan 8.300 nan 0.000 0.592 268 A N -0.719 122.158 122.820 0.097 0.000 2.308 268 A HA 0.156 4.476 4.320 -0.001 0.000 0.217 268 A C 1.038 178.636 177.584 0.022 0.000 1.216 268 A CA 0.330 52.401 52.037 0.056 0.000 0.864 268 A CB -0.804 18.226 19.000 0.051 0.000 0.902 268 A HN 0.193 nan 8.150 nan 0.000 0.499 269 T N -3.409 111.142 114.554 -0.005 0.000 2.928 269 T HA 0.369 4.719 4.350 -0.001 0.000 0.284 269 T C 0.109 174.803 174.700 -0.010 0.000 1.008 269 T CA -0.395 61.697 62.100 -0.013 0.000 1.057 269 T CB 1.367 70.213 68.868 -0.036 0.000 1.018 269 T HN 0.056 nan 8.240 nan 0.000 0.493 270 D N 0.913 121.319 120.400 0.010 0.000 2.178 270 D HA -0.079 4.560 4.640 -0.001 0.000 0.201 270 D C 1.408 177.735 176.300 0.046 0.000 0.980 270 D CA 1.022 55.037 54.000 0.024 0.000 0.842 270 D CB -0.057 40.762 40.800 0.031 0.000 0.948 270 D HN 0.605 nan 8.370 nan 0.000 0.472 271 D N 0.079 120.517 120.400 0.064 0.000 2.178 271 D HA -0.102 4.538 4.640 -0.001 0.000 0.202 271 D C 2.040 178.422 176.300 0.137 0.000 0.974 271 D CA 0.341 54.443 54.000 0.170 0.000 0.841 271 D CB 0.061 40.933 40.800 0.121 0.000 0.953 271 D HN 0.043 nan 8.370 nan 0.000 0.478 272 R N 1.579 122.065 120.500 -0.023 0.000 2.073 272 R HA -0.099 4.241 4.340 -0.001 0.000 0.234 272 R C 1.973 178.218 176.300 -0.091 0.000 1.134 272 R CA 1.197 57.218 56.100 -0.133 0.000 0.952 272 R CB -0.330 29.765 30.300 -0.342 0.000 0.850 272 R HN 0.141 nan 8.270 nan 0.000 0.433 273 K N 0.449 120.816 120.400 -0.056 0.000 2.032 273 K HA -0.219 4.101 4.320 -0.001 0.000 0.209 273 K C 1.929 178.539 176.600 0.017 0.000 1.048 273 K CA 2.020 58.298 56.287 -0.015 0.000 0.927 273 K CB -0.143 32.360 32.500 0.005 0.000 0.712 273 K HN 0.066 nan 8.250 nan 0.000 0.441 274 E N 0.002 120.223 120.200 0.036 0.000 2.077 274 E HA -0.112 4.238 4.350 -0.001 0.000 0.193 274 E C 1.845 178.453 176.600 0.014 0.000 0.989 274 E CA 1.917 58.327 56.400 0.016 0.000 0.800 274 E CB -0.708 28.998 29.700 0.009 0.000 0.746 274 E HN 0.407 nan 8.360 nan 0.000 0.452 275 G N 0.229 109.103 108.800 0.123 0.000 2.422 275 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.218 275 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.218 275 G C 1.651 176.620 174.900 0.115 0.000 1.146 275 G CA 1.105 46.314 45.100 0.181 0.000 0.769 275 G HN 0.288 nan 8.290 nan 0.000 0.547 276 M N 0.137 119.783 119.600 0.077 0.000 2.388 276 M HA 0.026 4.506 4.480 -0.001 0.000 0.265 276 M C 2.627 179.005 176.300 0.130 0.000 1.088 276 M CA 0.974 56.328 55.300 0.091 0.000 1.134 276 M CB 0.000 32.623 32.600 0.037 0.000 1.384 276 M HN 0.108 nan 8.290 nan 0.000 0.447 277 T N 0.908 115.509 114.554 0.078 0.000 2.857 277 T HA 0.002 4.351 4.350 -0.001 0.000 0.266 277 T C 1.929 176.658 174.700 0.049 0.000 1.048 277 T CA 1.276 63.412 62.100 0.061 0.000 1.139 277 T CB -0.189 68.697 68.868 0.029 0.000 0.874 277 T HN 0.440 nan 8.240 nan 0.000 0.455 278 A N 1.463 124.304 122.820 0.035 0.000 1.873 278 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 278 A C 1.994 179.609 177.584 0.052 0.000 1.193 278 A CA 1.663 53.705 52.037 0.008 0.000 0.629 278 A CB -1.165 17.812 19.000 -0.038 0.000 0.826 278 A HN 0.482 nan 8.150 nan 0.000 0.447 279 F N 0.667 120.610 119.950 -0.012 0.000 2.095 279 F HA -0.182 4.344 4.527 -0.000 0.000 0.298 279 F C 2.229 178.032 175.800 0.004 0.000 1.104 279 F CA 2.117 60.119 58.000 0.003 0.000 1.232 279 F CB -0.223 38.789 39.000 0.020 0.000 0.987 279 F HN 0.028 nan 8.300 nan 0.000 0.475 280 V N -0.021 119.963 119.914 0.117 0.000 2.626 280 V HA -0.238 3.882 4.120 -0.001 0.000 0.252 280 V C 1.590 177.642 176.094 -0.070 0.000 1.067 280 V CA 2.063 64.380 62.300 0.029 0.000 1.081 280 V CB -0.601 31.282 31.823 0.100 0.000 0.686 280 V HN 0.352 nan 8.190 nan 0.000 0.468 281 E N -0.638 119.524 120.200 -0.063 0.000 2.444 281 E HA 0.132 4.481 4.350 -0.001 0.000 0.191 281 E C 0.122 176.661 176.600 -0.101 0.000 1.041 281 E CA -0.260 56.100 56.400 -0.067 0.000 0.883 281 E CB 0.157 29.834 29.700 -0.039 0.000 1.024 281 E HN 0.464 nan 8.360 nan 0.000 0.470 282 K N 1.201 121.500 120.400 -0.169 0.000 3.148 282 K HA -0.251 4.068 4.320 -0.001 0.000 0.267 282 K C -0.332 176.202 176.600 -0.111 0.000 0.996 282 K CA 0.701 56.877 56.287 -0.186 0.000 0.737 282 K CB -1.331 31.067 32.500 -0.170 0.000 1.308 282 K HN 0.304 nan 8.250 nan 0.000 0.470 283 R N -1.068 119.380 120.500 -0.087 0.000 2.855 283 R HA 0.465 4.805 4.340 -0.001 0.000 0.266 283 R C -0.917 175.348 176.300 -0.058 0.000 1.034 283 R CA -1.442 54.619 56.100 -0.064 0.000 0.944 283 R CB 1.083 31.348 30.300 -0.059 0.000 1.219 283 R HN 0.013 nan 8.270 nan 0.000 0.474 284 K N 0.802 121.165 120.400 -0.062 0.000 2.326 284 K HA 0.356 4.675 4.320 -0.001 0.000 0.275 284 K C -0.563 175.955 176.600 -0.137 0.000 1.018 284 K CA -0.154 56.088 56.287 -0.075 0.000 0.962 284 K CB 1.082 33.544 32.500 -0.063 0.000 0.953 284 K HN 0.664 nan 8.250 nan 0.000 0.475 285 A N 4.266 126.959 122.820 -0.212 0.000 2.401 285 A HA 0.221 4.541 4.320 -0.001 0.000 0.259 285 A C -0.802 176.451 177.584 -0.551 0.000 1.103 285 A CA -0.573 51.190 52.037 -0.458 0.000 0.789 285 A CB 0.200 18.773 19.000 -0.711 0.000 1.035 285 A HN 0.847 nan 8.150 nan 0.000 0.491 286 N N 2.369 120.764 118.700 -0.509 0.000 2.626 286 N HA 0.368 5.108 4.740 -0.001 0.000 0.249 286 N C -1.425 173.916 175.510 -0.282 0.000 1.021 286 N CA -0.020 52.834 53.050 -0.326 0.000 0.886 286 N CB 0.830 39.223 38.487 -0.156 0.000 1.149 286 N HN 0.456 nan 8.380 nan 0.000 0.517 287 F N 0.812 120.760 119.950 -0.003 0.000 2.380 287 F HA 0.334 4.861 4.527 -0.000 0.000 0.325 287 F C 1.686 177.483 175.800 -0.006 0.000 1.136 287 F CA -0.368 57.627 58.000 -0.007 0.000 1.171 287 F CB 1.254 40.249 39.000 -0.009 0.000 1.230 287 F HN 0.153 nan 8.300 nan 0.000 0.554 288 K N -0.180 120.346 120.400 0.210 0.000 2.533 288 K HA 0.112 4.431 4.320 -0.001 0.000 0.202 288 K C -1.179 175.465 176.600 0.073 0.000 1.096 288 K CA -0.149 56.200 56.287 0.104 0.000 1.056 288 K CB 0.401 32.943 32.500 0.069 0.000 0.890 288 K HN 0.529 nan 8.250 nan 0.000 0.552 289 D N 2.195 122.637 120.400 0.069 0.000 2.760 289 D HA -0.188 4.452 4.640 -0.001 0.000 0.244 289 D C -0.393 175.917 176.300 0.017 0.000 1.123 289 D CA 1.248 55.261 54.000 0.022 0.000 0.719 289 D CB -0.758 40.052 40.800 0.018 0.000 1.045 289 D HN 0.421 nan 8.370 nan 0.000 0.426 290 Q N 0.000 119.812 119.800 0.019 0.000 2.315 290 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 290 Q CA 0.000 55.814 55.803 0.018 0.000 1.022 290 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 290 Q HN 0.000 nan 8.270 nan 0.000 0.481