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 1d0e_1_B DATA FIRST_RESID 22 DATA SEQUENCE HMTWLSDFPQ AWAETGGMGL AVRQAPLIIP LKATSTPVSI KQYPMSQEAR DATA SEQUENCE LGIKPHIQRL LDQGILVPCQ SPWNTPLLPV KKPGTNDYRP VQDLREVNKR DATA SEQUENCE VEDIHPTVPN PYNLLSGLPP SHQWYTVLDL KDAFFCLRLH PTSQPLFAFE DATA SEQUENCE WRDPEMGISG QLTWTRLPQG FKNSPTLFDE ALHRDLADFR IQHPDLILLQ DATA SEQUENCE YVDDLLLAAT SELDCQQGTR ALLQTLGNLG YRASAKKAQI CQKQVKYLGY DATA SEQUENCE LLKEGQR 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 22 H HA 0.000 nan 4.556 nan 0.000 0.296 22 H C 0.000 175.471 175.328 0.239 0.000 0.993 22 H CA 0.000 56.219 56.048 0.285 0.000 1.023 22 H CB 0.000 30.022 29.762 0.434 0.000 1.292 23 M N 2.911 122.754 119.600 0.405 0.000 2.781 23 M HA 0.169 4.648 4.480 -0.000 0.000 0.208 23 M C 0.249 176.467 176.300 -0.137 0.000 1.231 23 M CA 1.037 56.403 55.300 0.109 0.000 1.029 23 M CB -0.065 32.616 32.600 0.135 0.000 1.753 23 M HN 0.394 nan 8.290 nan 0.000 0.448 24 T N -1.492 112.829 114.554 -0.388 0.000 3.028 24 T HA 0.150 4.500 4.350 -0.000 0.000 0.250 24 T C 0.785 175.320 174.700 -0.275 0.000 0.979 24 T CA 0.215 62.015 62.100 -0.501 0.000 1.004 24 T CB -0.063 68.247 68.868 -0.931 0.000 1.120 24 T HN 0.714 nan 8.240 nan 0.000 0.482 25 W N 1.706 123.031 121.300 0.041 0.000 2.355 25 W HA 0.086 4.746 4.660 -0.000 0.000 0.309 25 W C 2.070 178.889 176.519 0.501 0.000 1.206 25 W CA -0.047 57.537 57.345 0.397 0.000 1.284 25 W CB -0.890 28.877 29.460 0.512 0.000 1.145 25 W HN 0.173 nan 8.180 nan 0.000 0.502 26 L N 0.742 122.148 121.223 0.306 0.000 1.980 26 L HA -0.330 4.010 4.340 -0.000 0.000 0.232 26 L C 2.479 179.492 176.870 0.238 0.000 1.092 26 L CA 2.641 57.564 54.840 0.139 0.000 0.808 26 L CB -1.858 40.165 42.059 -0.059 0.000 0.908 26 L HN 0.124 nan 8.230 nan 0.000 0.442 27 S N -1.444 114.315 115.700 0.097 0.000 2.507 27 S HA -0.103 4.367 4.470 -0.000 0.000 0.235 27 S C 1.232 175.808 174.600 -0.040 0.000 0.988 27 S CA 1.074 59.294 58.200 0.032 0.000 0.944 27 S CB -0.323 62.858 63.200 -0.032 0.000 0.762 27 S HN 0.589 nan 8.310 nan 0.000 0.526 28 D N -0.101 120.230 120.400 -0.115 0.000 2.354 28 D HA 0.181 4.821 4.640 -0.000 0.000 0.209 28 D C -0.555 175.315 176.300 -0.716 0.000 1.015 28 D CA 0.399 54.129 54.000 -0.450 0.000 0.867 28 D CB 0.072 40.467 40.800 -0.675 0.000 0.933 28 D HN 0.413 nan 8.370 nan 0.000 0.520 29 F N -0.049 119.978 119.950 0.128 0.000 2.660 29 F HA 0.327 4.854 4.527 -0.000 0.000 0.352 29 F C -1.827 174.034 175.800 0.101 0.000 1.257 29 F CA -2.181 55.849 58.000 0.049 0.000 1.200 29 F CB 1.939 40.879 39.000 -0.100 0.000 1.473 29 F HN -0.268 nan 8.300 nan 0.000 0.561 30 P HA -0.194 nan 4.420 nan 0.000 0.214 30 P C 1.433 178.839 177.300 0.176 0.000 1.163 30 P CA 1.914 65.126 63.100 0.186 0.000 0.889 30 P CB 0.292 32.058 31.700 0.109 0.000 0.790 31 Q N -1.069 118.810 119.800 0.132 0.000 2.123 31 Q HA -0.061 4.279 4.340 -0.000 0.000 0.199 31 Q C 2.223 178.259 176.000 0.060 0.000 0.966 31 Q CA 1.435 57.294 55.803 0.093 0.000 0.845 31 Q CB -0.712 28.071 28.738 0.075 0.000 0.907 31 Q HN 0.134 nan 8.270 nan 0.000 0.439 32 A N 0.983 123.801 122.820 -0.003 0.000 1.851 32 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 32 A C 0.588 178.074 177.584 -0.165 0.000 1.195 32 A CA 0.882 52.795 52.037 -0.206 0.000 0.622 32 A CB -0.955 17.734 19.000 -0.520 0.000 0.831 32 A HN 0.382 nan 8.150 nan 0.000 0.444 33 W N -2.160 119.206 121.300 0.111 0.000 1.975 33 W HA 0.404 5.064 4.660 -0.000 0.000 0.359 33 W C 1.579 178.136 176.519 0.063 0.000 1.363 33 W CA -0.434 56.960 57.345 0.082 0.000 1.376 33 W CB 0.551 30.073 29.460 0.104 0.000 1.231 33 W HN 0.310 nan 8.180 nan 0.000 0.641 34 A N -0.089 122.944 122.820 0.356 0.000 1.901 34 A HA -0.030 4.290 4.320 -0.000 0.000 0.210 34 A C 1.673 179.354 177.584 0.161 0.000 1.208 34 A CA 0.894 53.046 52.037 0.192 0.000 0.644 34 A CB -0.623 18.456 19.000 0.131 0.000 0.863 34 A HN 0.673 nan 8.150 nan 0.000 0.454 35 E N 0.354 120.644 120.200 0.150 0.000 2.187 35 E HA -0.162 4.188 4.350 -0.000 0.000 0.199 35 E C 1.648 178.315 176.600 0.113 0.000 1.004 35 E CA 2.000 58.457 56.400 0.095 0.000 0.813 35 E CB -0.332 29.390 29.700 0.037 0.000 0.736 35 E HN 0.757 nan 8.360 nan 0.000 0.468 36 T N -4.132 110.527 114.554 0.175 0.000 3.134 36 T HA 0.369 4.719 4.350 -0.000 0.000 0.260 36 T C 1.108 175.891 174.700 0.140 0.000 1.027 36 T CA 0.092 62.284 62.100 0.154 0.000 0.913 36 T CB 0.951 69.936 68.868 0.194 0.000 1.046 36 T HN 0.150 nan 8.240 nan 0.000 0.553 37 G N 0.117 109.000 108.800 0.137 0.000 4.385 37 G HA2 0.542 4.502 3.960 -0.000 0.000 0.283 37 G HA3 0.542 4.502 3.960 -0.000 0.000 0.283 37 G C 0.704 175.655 174.900 0.085 0.000 1.020 37 G CA 0.121 45.284 45.100 0.106 0.000 0.790 37 G HN 0.755 nan 8.290 nan 0.000 0.420 38 G N 0.705 109.554 108.800 0.083 0.000 2.909 38 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.385 38 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.385 38 G C 0.437 175.376 174.900 0.066 0.000 1.436 38 G CA 0.203 45.344 45.100 0.069 0.000 0.949 38 G HN 1.133 nan 8.290 nan 0.000 0.556 39 M N 1.079 120.718 119.600 0.066 0.000 2.226 39 M HA 0.377 4.857 4.480 -0.000 0.000 0.377 39 M C 1.269 177.598 176.300 0.049 0.000 1.309 39 M CA 1.573 56.915 55.300 0.070 0.000 0.874 39 M CB -0.218 32.437 32.600 0.091 0.000 1.902 39 M HN 1.325 nan 8.290 nan 0.000 0.485 40 G N 4.244 113.064 108.800 0.033 0.000 2.563 40 G HA2 0.616 4.576 3.960 -0.000 0.000 0.283 40 G HA3 0.616 4.576 3.960 -0.000 0.000 0.283 40 G C -1.601 173.281 174.900 -0.031 0.000 1.309 40 G CA -0.740 44.354 45.100 -0.011 0.000 1.022 40 G HN 0.958 nan 8.290 nan 0.000 0.501 41 L N -1.199 119.961 121.223 -0.105 0.000 2.847 41 L HA 0.561 4.901 4.340 -0.000 0.000 0.261 41 L C -0.106 176.650 176.870 -0.190 0.000 0.926 41 L CA -0.472 54.309 54.840 -0.099 0.000 1.010 41 L CB 1.347 43.386 42.059 -0.035 0.000 1.538 41 L HN 0.814 nan 8.230 nan 0.000 0.465 42 A N 3.860 126.549 122.820 -0.218 0.000 2.475 42 A HA 0.391 4.711 4.320 -0.000 0.000 0.293 42 A C 1.174 178.712 177.584 -0.077 0.000 1.252 42 A CA 0.299 52.195 52.037 -0.235 0.000 0.920 42 A CB 0.200 19.122 19.000 -0.130 0.000 1.125 42 A HN 1.457 nan 8.150 nan 0.000 0.528 43 V N 1.561 121.436 119.914 -0.066 0.000 3.241 43 V HA -0.043 4.077 4.120 -0.000 0.000 0.269 43 V C 1.621 177.724 176.094 0.015 0.000 1.151 43 V CA 1.763 64.055 62.300 -0.014 0.000 1.158 43 V CB -0.677 31.142 31.823 -0.007 0.000 0.764 43 V HN 0.726 nan 8.190 nan 0.000 0.508 44 R N -0.081 120.435 120.500 0.028 0.000 2.282 44 R HA 0.338 4.677 4.340 -0.000 0.000 0.195 44 R C 0.663 177.003 176.300 0.066 0.000 0.909 44 R CA 0.287 56.420 56.100 0.055 0.000 1.039 44 R CB 0.075 30.423 30.300 0.080 0.000 1.015 44 R HN 0.563 nan 8.270 nan 0.000 0.513 45 Q N 0.011 119.852 119.800 0.068 0.000 2.271 45 Q HA 0.565 4.905 4.340 -0.000 0.000 0.258 45 Q C -0.576 175.468 176.000 0.074 0.000 0.936 45 Q CA -0.531 55.322 55.803 0.084 0.000 0.909 45 Q CB 1.993 30.800 28.738 0.115 0.000 1.253 45 Q HN 0.117 nan 8.270 nan 0.000 0.440 46 A N 3.663 126.531 122.820 0.079 0.000 2.271 46 A HA 0.655 4.975 4.320 -0.000 0.000 0.288 46 A C -2.166 175.481 177.584 0.105 0.000 1.094 46 A CA -1.473 50.614 52.037 0.084 0.000 0.828 46 A CB -0.197 18.854 19.000 0.085 0.000 1.091 46 A HN 0.439 nan 8.150 nan 0.000 0.493 47 P HA 0.180 nan 4.420 nan 0.000 0.264 47 P C -0.932 176.478 177.300 0.183 0.000 1.193 47 P CA 0.415 63.606 63.100 0.152 0.000 0.763 47 P CB 0.221 32.010 31.700 0.147 0.000 0.810 48 L N 4.339 125.653 121.223 0.151 0.000 2.331 48 L HA 0.268 4.607 4.340 -0.000 0.000 0.278 48 L C 0.403 177.345 176.870 0.119 0.000 1.106 48 L CA -0.583 54.333 54.840 0.126 0.000 0.824 48 L CB 0.223 42.358 42.059 0.127 0.000 1.142 48 L HN 0.249 nan 8.230 nan 0.000 0.443 49 I N 4.328 124.923 120.570 0.042 0.000 2.396 49 I HA 0.217 4.387 4.170 -0.000 0.000 0.292 49 I C 0.086 176.226 176.117 0.038 0.000 0.999 49 I CA -0.109 61.185 61.300 -0.009 0.000 1.310 49 I CB 1.283 39.211 38.000 -0.120 0.000 1.404 49 I HN 0.281 nan 8.210 nan 0.000 0.496 50 I N 7.901 128.489 120.570 0.030 0.000 2.347 50 I HA 0.294 4.464 4.170 -0.000 0.000 0.283 50 I C -2.182 173.956 176.117 0.035 0.000 1.058 50 I CA -2.506 58.831 61.300 0.061 0.000 1.202 50 I CB 0.156 38.159 38.000 0.005 0.000 1.386 50 I HN 0.259 nan 8.210 nan 0.000 0.475 51 P HA 0.113 nan 4.420 nan 0.000 0.262 51 P C -0.190 177.148 177.300 0.064 0.000 1.199 51 P CA -0.052 63.077 63.100 0.048 0.000 0.763 51 P CB 0.632 32.361 31.700 0.049 0.000 0.790 52 L N 3.633 124.894 121.223 0.063 0.000 2.379 52 L HA 0.285 4.625 4.340 -0.000 0.000 0.269 52 L C 0.880 177.803 176.870 0.089 0.000 1.084 52 L CA -0.545 54.351 54.840 0.093 0.000 0.802 52 L CB 0.888 43.029 42.059 0.136 0.000 1.175 52 L HN 0.387 nan 8.230 nan 0.000 0.448 53 K N 1.315 121.774 120.400 0.099 0.000 2.448 53 K HA 0.055 4.375 4.320 -0.000 0.000 0.278 53 K C 1.112 177.750 176.600 0.064 0.000 1.009 53 K CA 0.228 56.561 56.287 0.076 0.000 0.995 53 K CB 0.783 33.328 32.500 0.076 0.000 0.917 53 K HN 0.738 nan 8.250 nan 0.000 0.481 54 A N 2.721 125.569 122.820 0.047 0.000 1.940 54 A HA -0.261 4.059 4.320 -0.000 0.000 0.221 54 A C 2.083 179.686 177.584 0.032 0.000 1.190 54 A CA 2.619 54.678 52.037 0.037 0.000 0.647 54 A CB -1.018 17.998 19.000 0.028 0.000 0.821 54 A HN 0.918 nan 8.150 nan 0.000 0.457 55 T N -3.167 111.406 114.554 0.032 0.000 3.054 55 T HA 0.155 4.505 4.350 -0.000 0.000 0.259 55 T C 1.005 175.717 174.700 0.021 0.000 1.092 55 T CA 0.606 62.719 62.100 0.022 0.000 1.121 55 T CB -0.466 68.413 68.868 0.019 0.000 0.912 55 T HN 0.223 nan 8.240 nan 0.000 0.489 56 S N 1.825 117.551 115.700 0.044 0.000 2.571 56 S HA 0.282 4.752 4.470 -0.000 0.000 0.298 56 S C 0.048 174.648 174.600 0.000 0.000 1.280 56 S CA 0.133 58.365 58.200 0.052 0.000 1.052 56 S CB 0.211 63.494 63.200 0.139 0.000 0.799 56 S HN 0.560 nan 8.310 nan 0.000 0.501 57 T N 4.771 119.270 114.554 -0.090 0.000 2.952 57 T HA 0.434 4.784 4.350 -0.000 0.000 0.305 57 T C -2.640 171.758 174.700 -0.504 0.000 1.064 57 T CA -1.047 60.926 62.100 -0.212 0.000 1.008 57 T CB 1.659 70.435 68.868 -0.153 0.000 1.078 57 T HN 0.373 nan 8.240 nan 0.000 0.459 58 P HA 0.042 nan 4.420 nan 0.000 0.267 58 P C -0.856 175.923 177.300 -0.869 0.000 1.175 58 P CA -0.075 62.075 63.100 -1.584 0.000 0.763 58 P CB 0.569 31.576 31.700 -1.154 0.000 0.795 59 V N 1.459 120.937 119.914 -0.727 0.000 2.577 59 V HA 0.385 4.505 4.120 -0.000 0.000 0.303 59 V C -0.398 175.640 176.094 -0.094 0.000 1.042 59 V CA -0.450 61.703 62.300 -0.246 0.000 0.872 59 V CB 1.941 33.721 31.823 -0.071 0.000 0.998 59 V HN 0.662 nan 8.190 nan 0.000 0.423 60 S N 7.807 123.464 115.700 -0.072 0.000 2.512 60 S HA 0.572 5.042 4.470 -0.000 0.000 0.291 60 S C -0.452 174.151 174.600 0.004 0.000 1.151 60 S CA -0.582 57.607 58.200 -0.019 0.000 1.120 60 S CB -0.280 62.899 63.200 -0.034 0.000 1.029 60 S HN 0.632 nan 8.310 nan 0.000 0.485 61 I N 4.151 124.735 120.570 0.022 0.000 2.342 61 I HA 0.321 4.491 4.170 -0.000 0.000 0.291 61 I C 0.231 176.333 176.117 -0.025 0.000 1.010 61 I CA -0.966 60.341 61.300 0.010 0.000 1.308 61 I CB 1.030 39.038 38.000 0.014 0.000 1.400 61 I HN 0.324 nan 8.210 nan 0.000 0.488 62 K N 3.971 124.364 120.400 -0.010 0.000 2.380 62 K HA 0.001 4.321 4.320 -0.000 0.000 0.267 62 K C -0.084 176.443 176.600 -0.121 0.000 0.990 62 K CA -0.043 56.235 56.287 -0.015 0.000 0.946 62 K CB 0.192 32.718 32.500 0.043 0.000 0.937 62 K HN 0.350 nan 8.250 nan 0.000 0.491 63 Q N 2.852 122.609 119.800 -0.071 0.000 2.344 63 Q HA 0.100 4.440 4.340 -0.000 0.000 0.253 63 Q C -1.232 174.764 176.000 -0.006 0.000 1.050 63 Q CA -0.046 55.691 55.803 -0.111 0.000 0.912 63 Q CB -0.001 28.741 28.738 0.007 0.000 1.258 63 Q HN 0.307 nan 8.270 nan 0.000 0.443 64 Y N 5.163 125.493 120.300 0.050 0.000 2.745 64 Y HA 0.132 4.682 4.550 -0.000 0.000 0.335 64 Y C -1.707 174.217 175.900 0.040 0.000 1.212 64 Y CA -2.179 55.943 58.100 0.036 0.000 1.535 64 Y CB -0.700 37.773 38.460 0.021 0.000 1.220 64 Y HN 0.581 nan 8.280 nan 0.000 0.531 65 P HA 0.098 nan 4.420 nan 0.000 0.267 65 P C -0.246 177.123 177.300 0.114 0.000 1.200 65 P CA 0.179 63.356 63.100 0.129 0.000 0.772 65 P CB 0.614 32.375 31.700 0.102 0.000 0.855 66 M N 0.516 120.179 119.600 0.105 0.000 2.762 66 M HA 0.374 4.854 4.480 -0.000 0.000 0.306 66 M C 0.372 176.722 176.300 0.083 0.000 1.223 66 M CA -0.686 54.665 55.300 0.085 0.000 0.896 66 M CB 1.837 34.488 32.600 0.086 0.000 1.684 66 M HN 0.310 nan 8.290 nan 0.000 0.491 67 S N -0.219 115.526 115.700 0.074 0.000 2.617 67 S HA 0.256 4.726 4.470 -0.000 0.000 0.283 67 S C 0.457 175.116 174.600 0.099 0.000 1.189 67 S CA -0.771 57.476 58.200 0.078 0.000 1.036 67 S CB 1.448 64.691 63.200 0.072 0.000 1.014 67 S HN 0.790 nan 8.310 nan 0.000 0.522 68 Q N 0.790 120.646 119.800 0.093 0.000 2.152 68 Q HA -0.226 4.114 4.340 -0.000 0.000 0.206 68 Q C 1.528 177.600 176.000 0.120 0.000 0.985 68 Q CA 2.191 58.055 55.803 0.101 0.000 0.863 68 Q CB -0.358 28.425 28.738 0.076 0.000 0.904 68 Q HN 0.831 nan 8.270 nan 0.000 0.422 69 E N 0.757 121.030 120.200 0.122 0.000 2.110 69 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 69 E C 1.781 178.541 176.600 0.267 0.000 0.988 69 E CA 1.191 57.683 56.400 0.153 0.000 0.804 69 E CB -0.318 29.469 29.700 0.145 0.000 0.745 69 E HN 0.400 nan 8.360 nan 0.000 0.458 70 A N 1.294 124.256 122.820 0.237 0.000 1.832 70 A HA -0.202 4.118 4.320 -0.000 0.000 0.214 70 A C 2.179 179.885 177.584 0.204 0.000 1.200 70 A CA 1.771 53.932 52.037 0.207 0.000 0.610 70 A CB -0.641 18.375 19.000 0.026 0.000 0.842 70 A HN 0.160 nan 8.150 nan 0.000 0.444 71 R N -0.350 120.249 120.500 0.165 0.000 2.132 71 R HA -0.189 4.151 4.340 -0.000 0.000 0.233 71 R C 2.206 178.625 176.300 0.199 0.000 1.125 71 R CA 1.946 58.168 56.100 0.204 0.000 0.914 71 R CB -0.689 29.777 30.300 0.277 0.000 0.845 71 R HN 0.543 nan 8.270 nan 0.000 0.431 72 L N 0.326 121.653 121.223 0.175 0.000 2.035 72 L HA -0.264 4.076 4.340 -0.000 0.000 0.243 72 L C 2.076 178.989 176.870 0.071 0.000 1.100 72 L CA 2.716 57.627 54.840 0.117 0.000 0.835 72 L CB -1.820 40.292 42.059 0.090 0.000 0.927 72 L HN 0.587 nan 8.230 nan 0.000 0.442 73 G N 0.040 108.885 108.800 0.074 0.000 2.732 73 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.222 73 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.222 73 G C 1.553 176.387 174.900 -0.111 0.000 1.203 73 G CA 1.615 46.710 45.100 -0.009 0.000 0.780 73 G HN 0.561 nan 8.290 nan 0.000 0.621 74 I N 1.266 121.909 120.570 0.121 0.000 2.335 74 I HA -0.117 4.053 4.170 -0.000 0.000 0.251 74 I C 2.592 178.610 176.117 -0.164 0.000 1.129 74 I CA 1.803 63.151 61.300 0.079 0.000 1.402 74 I CB -0.256 37.822 38.000 0.130 0.000 1.069 74 I HN 0.298 nan 8.210 nan 0.000 0.424 75 K N 1.523 121.889 120.400 -0.056 0.000 2.032 75 K HA -0.199 4.121 4.320 -0.000 0.000 0.218 75 K C -0.637 175.986 176.600 0.039 0.000 1.054 75 K CA 2.470 58.822 56.287 0.107 0.000 0.941 75 K CB -1.570 31.054 32.500 0.208 0.000 0.720 75 K HN 0.246 nan 8.250 nan 0.000 0.449 76 P HA -0.217 nan 4.420 nan 0.000 0.216 76 P C 0.569 177.890 177.300 0.035 0.000 1.153 76 P CA 1.853 64.921 63.100 -0.052 0.000 0.858 76 P CB -0.291 31.336 31.700 -0.121 0.000 0.789 77 H N 0.353 119.470 119.070 0.077 0.000 2.261 77 H HA -0.156 4.399 4.556 -0.000 0.000 0.290 77 H C 2.201 177.572 175.328 0.072 0.000 1.081 77 H CA 1.222 57.311 56.048 0.069 0.000 1.196 77 H CB -0.605 29.188 29.762 0.053 0.000 1.350 77 H HN 0.025 nan 8.280 nan 0.000 0.498 78 I N 0.942 121.618 120.570 0.176 0.000 2.335 78 I HA -0.236 3.934 4.170 -0.000 0.000 0.251 78 I C 2.454 178.653 176.117 0.138 0.000 1.129 78 I CA 1.154 62.524 61.300 0.117 0.000 1.402 78 I CB -1.190 36.827 38.000 0.029 0.000 1.069 78 I HN 0.334 nan 8.210 nan 0.000 0.424 79 Q N 1.652 121.548 119.800 0.160 0.000 1.975 79 Q HA -0.216 4.124 4.340 -0.000 0.000 0.205 79 Q C 2.352 178.407 176.000 0.092 0.000 0.990 79 Q CA 1.918 57.798 55.803 0.128 0.000 0.845 79 Q CB -0.282 28.524 28.738 0.113 0.000 0.913 79 Q HN 0.188 nan 8.270 nan 0.000 0.420 80 R N -0.526 120.034 120.500 0.100 0.000 2.153 80 R HA -0.154 4.186 4.340 -0.000 0.000 0.252 80 R C 2.014 178.358 176.300 0.074 0.000 1.158 80 R CA 1.264 57.418 56.100 0.089 0.000 0.975 80 R CB -0.856 29.512 30.300 0.114 0.000 0.871 80 R HN 0.271 nan 8.270 nan 0.000 0.450 81 L N -0.314 120.955 121.223 0.077 0.000 2.005 81 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 81 L C 2.094 178.953 176.870 -0.018 0.000 1.072 81 L CA 1.524 56.381 54.840 0.029 0.000 0.744 81 L CB -1.210 40.855 42.059 0.009 0.000 0.895 81 L HN 0.183 nan 8.230 nan 0.000 0.433 82 L N -0.123 121.098 121.223 -0.005 0.000 1.989 82 L HA -0.237 4.103 4.340 -0.000 0.000 0.211 82 L C 2.376 179.237 176.870 -0.015 0.000 1.071 82 L CA 1.726 56.551 54.840 -0.024 0.000 0.749 82 L CB -1.451 40.610 42.059 0.004 0.000 0.890 82 L HN 0.266 nan 8.230 nan 0.000 0.431 83 D N -0.153 120.252 120.400 0.008 0.000 2.126 83 D HA -0.235 4.405 4.640 -0.000 0.000 0.190 83 D C 2.163 178.466 176.300 0.006 0.000 1.001 83 D CA 1.198 55.204 54.000 0.010 0.000 0.841 83 D CB -0.209 40.605 40.800 0.024 0.000 0.949 83 D HN 0.435 nan 8.370 nan 0.000 0.446 84 Q N -0.556 119.251 119.800 0.011 0.000 2.515 84 Q HA 0.142 4.482 4.340 -0.000 0.000 0.212 84 Q C 1.176 177.170 176.000 -0.010 0.000 0.970 84 Q CA 0.559 56.368 55.803 0.011 0.000 0.941 84 Q CB 0.241 28.998 28.738 0.031 0.000 0.998 84 Q HN 0.392 nan 8.270 nan 0.000 0.518 85 G N 1.227 110.010 108.800 -0.028 0.000 2.166 85 G HA2 -0.287 3.672 3.960 -0.000 0.000 0.260 85 G HA3 -0.287 3.672 3.960 -0.000 0.000 0.260 85 G C 0.654 175.510 174.900 -0.073 0.000 0.986 85 G CA 0.436 45.508 45.100 -0.047 0.000 0.683 85 G HN 0.473 nan 8.290 nan 0.000 0.527 86 I N -0.414 120.100 120.570 -0.093 0.000 3.428 86 I HA 0.241 4.411 4.170 -0.000 0.000 0.286 86 I C 1.103 177.082 176.117 -0.229 0.000 1.287 86 I CA 0.680 61.894 61.300 -0.144 0.000 1.396 86 I CB -0.057 37.829 38.000 -0.190 0.000 1.062 86 I HN 0.130 nan 8.210 nan 0.000 0.471 87 L N 0.779 121.858 121.223 -0.239 0.000 2.370 87 L HA 0.620 4.960 4.340 -0.000 0.000 0.266 87 L C -0.968 175.771 176.870 -0.219 0.000 1.002 87 L CA -0.935 53.702 54.840 -0.338 0.000 0.818 87 L CB 2.512 44.348 42.059 -0.371 0.000 1.325 87 L HN -0.268 nan 8.230 nan 0.000 0.418 88 V N 0.095 119.866 119.914 -0.237 0.000 2.808 88 V HA 0.544 4.664 4.120 -0.000 0.000 0.308 88 V C -2.663 173.324 176.094 -0.179 0.000 1.099 88 V CA -2.211 59.991 62.300 -0.164 0.000 0.920 88 V CB 1.673 33.423 31.823 -0.122 0.000 1.014 88 V HN 0.493 nan 8.190 nan 0.000 0.425 89 P HA 0.469 nan 4.420 nan 0.000 0.272 89 P C -0.459 176.769 177.300 -0.120 0.000 1.248 89 P CA 0.001 63.022 63.100 -0.132 0.000 0.799 89 P CB 0.335 31.979 31.700 -0.094 0.000 0.997 90 C N -3.018 116.219 119.300 -0.105 0.000 2.969 90 C HA 0.319 4.779 4.460 -0.000 0.000 0.338 90 C C -1.660 173.298 174.990 -0.054 0.000 1.217 90 C CA -0.767 58.206 59.018 -0.074 0.000 1.146 90 C CB 0.482 28.176 27.740 -0.077 0.000 1.366 90 C HN 0.539 nan 8.230 nan 0.000 0.488 91 Q N 1.676 121.461 119.800 -0.026 0.000 2.700 91 Q HA 0.552 4.892 4.340 -0.000 0.000 0.249 91 Q C -0.238 175.772 176.000 0.017 0.000 1.033 91 Q CA 0.169 55.966 55.803 -0.009 0.000 0.804 91 Q CB 1.663 30.395 28.738 -0.011 0.000 1.164 91 Q HN 0.787 nan 8.270 nan 0.000 0.500 92 S N 1.512 117.236 115.700 0.040 0.000 2.608 92 S HA 0.456 4.926 4.470 -0.000 0.000 0.291 92 S C -1.599 173.069 174.600 0.113 0.000 1.146 92 S CA -1.802 56.462 58.200 0.107 0.000 1.043 92 S CB 0.850 64.137 63.200 0.145 0.000 1.037 92 S HN 0.355 nan 8.310 nan 0.000 0.520 93 P HA 0.070 nan 4.420 nan 0.000 0.227 93 P C -0.303 176.975 177.300 -0.037 0.000 1.161 93 P CA 0.424 63.512 63.100 -0.020 0.000 0.788 93 P CB 0.070 31.693 31.700 -0.128 0.000 0.822 94 W N 1.366 122.650 121.300 -0.027 0.000 2.183 94 W HA 0.481 5.141 4.660 -0.000 0.000 0.348 94 W C 0.440 176.959 176.519 -0.001 0.000 1.257 94 W CA 0.133 57.464 57.345 -0.022 0.000 1.324 94 W CB -0.111 29.320 29.460 -0.049 0.000 1.144 94 W HN -0.093 nan 8.180 nan 0.000 0.622 95 N N -0.215 118.651 118.700 0.276 0.000 2.999 95 N HA 0.205 4.945 4.740 -0.000 0.000 0.244 95 N C -1.466 174.140 175.510 0.159 0.000 1.106 95 N CA -0.337 52.826 53.050 0.188 0.000 1.018 95 N CB 0.702 39.257 38.487 0.112 0.000 1.600 95 N HN 0.372 nan 8.380 nan 0.000 0.621 96 T N 1.126 115.790 114.554 0.183 0.000 2.895 96 T HA 0.692 5.042 4.350 -0.000 0.000 0.283 96 T C -2.709 172.014 174.700 0.038 0.000 1.014 96 T CA -1.811 60.358 62.100 0.115 0.000 1.037 96 T CB 1.933 70.894 68.868 0.156 0.000 1.006 96 T HN 0.266 nan 8.240 nan 0.000 0.468 97 P HA 0.259 nan 4.420 nan 0.000 0.272 97 P C -0.993 176.232 177.300 -0.125 0.000 1.223 97 P CA -0.603 62.330 63.100 -0.279 0.000 0.784 97 P CB 0.674 31.912 31.700 -0.769 0.000 0.923 98 L N 3.225 124.383 121.223 -0.108 0.000 2.384 98 L HA 0.258 4.598 4.340 -0.000 0.000 0.261 98 L C -0.564 176.274 176.870 -0.054 0.000 1.024 98 L CA -0.675 54.100 54.840 -0.108 0.000 0.899 98 L CB 0.338 42.294 42.059 -0.173 0.000 1.243 98 L HN 0.155 nan 8.230 nan 0.000 0.449 99 L N 5.878 127.095 121.223 -0.011 0.000 2.410 99 L HA 0.300 4.640 4.340 -0.000 0.000 0.273 99 L C -1.935 174.885 176.870 -0.084 0.000 1.144 99 L CA -1.407 53.436 54.840 0.005 0.000 0.863 99 L CB 0.214 42.293 42.059 0.033 0.000 1.140 99 L HN 0.359 nan 8.230 nan 0.000 0.463 100 P HA 0.134 nan 4.420 nan 0.000 0.269 100 P C -0.416 176.643 177.300 -0.401 0.000 1.252 100 P CA 0.074 62.963 63.100 -0.352 0.000 0.780 100 P CB 0.799 32.231 31.700 -0.447 0.000 0.829 101 V N 5.127 124.875 119.914 -0.277 0.000 2.630 101 V HA 0.427 4.547 4.120 -0.000 0.000 0.305 101 V C 0.515 176.703 176.094 0.156 0.000 1.046 101 V CA -0.548 61.696 62.300 -0.093 0.000 0.934 101 V CB 1.926 33.741 31.823 -0.012 0.000 1.003 101 V HN 0.438 nan 8.190 nan 0.000 0.451 102 K N 3.958 124.459 120.400 0.169 0.000 2.211 102 K HA 0.704 5.024 4.320 -0.000 0.000 0.237 102 K C -1.092 175.599 176.600 0.151 0.000 1.002 102 K CA -0.731 55.730 56.287 0.291 0.000 0.885 102 K CB 2.052 34.685 32.500 0.222 0.000 1.136 102 K HN 0.489 nan 8.250 nan 0.000 0.448 103 K N 0.445 120.918 120.400 0.122 0.000 2.607 103 K HA 0.419 4.739 4.320 -0.000 0.000 0.287 103 K C -2.555 174.069 176.600 0.040 0.000 0.996 103 K CA -1.480 54.843 56.287 0.060 0.000 0.876 103 K CB 1.076 33.600 32.500 0.041 0.000 1.496 103 K HN 0.506 nan 8.250 nan 0.000 0.415 104 P HA 0.186 nan 4.420 nan 0.000 0.272 104 P C 0.326 177.626 177.300 0.000 0.000 1.243 104 P CA 0.758 63.865 63.100 0.012 0.000 0.803 104 P CB 0.186 31.891 31.700 0.009 0.000 0.974 105 G N -1.011 107.787 108.800 -0.003 0.000 2.508 105 G HA2 -0.130 3.829 3.960 -0.000 0.000 0.220 105 G HA3 -0.130 3.829 3.960 -0.000 0.000 0.220 105 G C -0.510 174.381 174.900 -0.016 0.000 1.287 105 G CA -0.086 45.007 45.100 -0.011 0.000 0.916 105 G HN 0.767 nan 8.290 nan 0.000 0.574 106 T N 0.977 115.516 114.554 -0.025 0.000 2.947 106 T HA 0.503 4.852 4.350 -0.000 0.000 0.337 106 T C 0.199 174.861 174.700 -0.063 0.000 1.139 106 T CA 1.029 63.110 62.100 -0.032 0.000 0.992 106 T CB -0.706 68.148 68.868 -0.022 0.000 1.043 106 T HN 1.923 nan 8.240 nan 0.000 0.498 107 N N 4.089 122.726 118.700 -0.105 0.000 2.411 107 N HA -0.137 4.602 4.740 -0.000 0.000 0.286 107 N C -1.786 173.545 175.510 -0.298 0.000 1.382 107 N CA 0.583 53.489 53.050 -0.240 0.000 0.630 107 N CB -0.583 37.780 38.487 -0.206 0.000 0.904 107 N HN 0.770 nan 8.380 nan 0.000 0.516 108 D N 3.249 123.441 120.400 -0.347 0.000 2.517 108 D HA 0.266 4.906 4.640 -0.000 0.000 0.263 108 D C -0.663 175.602 176.300 -0.058 0.000 1.233 108 D CA -0.202 53.696 54.000 -0.171 0.000 0.849 108 D CB 0.149 40.916 40.800 -0.054 0.000 1.261 108 D HN 0.241 nan 8.370 nan 0.000 0.516 109 Y N 0.242 120.611 120.300 0.114 0.000 2.432 109 Y HA 0.618 5.168 4.550 -0.000 0.000 0.322 109 Y C 0.719 176.614 175.900 -0.009 0.000 1.246 109 Y CA -1.138 57.016 58.100 0.090 0.000 1.268 109 Y CB 1.172 39.716 38.460 0.139 0.000 1.276 109 Y HN -0.051 nan 8.280 nan 0.000 0.499 110 R N 1.721 122.299 120.500 0.131 0.000 2.502 110 R HA 0.372 4.712 4.340 -0.000 0.000 0.298 110 R C -3.091 173.181 176.300 -0.048 0.000 1.018 110 R CA -2.011 54.043 56.100 -0.077 0.000 0.899 110 R CB 1.834 32.096 30.300 -0.064 0.000 1.181 110 R HN 0.334 nan 8.270 nan 0.000 0.444 111 P HA -0.020 nan 4.420 nan 0.000 0.261 111 P C -0.963 176.290 177.300 -0.078 0.000 1.183 111 P CA 0.186 63.249 63.100 -0.062 0.000 0.761 111 P CB 0.632 32.302 31.700 -0.050 0.000 0.785 112 V N 4.721 124.585 119.914 -0.084 0.000 2.525 112 V HA 0.280 4.400 4.120 -0.000 0.000 0.299 112 V C 0.048 176.096 176.094 -0.077 0.000 1.034 112 V CA -0.586 61.671 62.300 -0.071 0.000 0.863 112 V CB 1.764 33.560 31.823 -0.045 0.000 0.999 112 V HN 0.418 nan 8.190 nan 0.000 0.423 113 Q N 3.035 122.784 119.800 -0.085 0.000 2.274 113 Q HA 0.211 4.551 4.340 -0.000 0.000 0.256 113 Q C -0.151 175.850 176.000 0.003 0.000 0.927 113 Q CA -0.490 55.274 55.803 -0.065 0.000 0.939 113 Q CB 1.100 29.794 28.738 -0.073 0.000 1.201 113 Q HN 0.789 nan 8.270 nan 0.000 0.426 114 D N 5.510 125.929 120.400 0.032 0.000 2.671 114 D HA 0.005 4.645 4.640 -0.000 0.000 0.228 114 D C 0.540 176.894 176.300 0.090 0.000 1.102 114 D CA 0.088 54.128 54.000 0.067 0.000 1.044 114 D CB 0.021 40.882 40.800 0.101 0.000 1.113 114 D HN 0.720 nan 8.370 nan 0.000 0.480 115 L N 1.649 122.932 121.223 0.100 0.000 2.721 115 L HA -0.070 4.270 4.340 -0.000 0.000 0.241 115 L C 2.435 179.398 176.870 0.155 0.000 1.168 115 L CA 0.128 55.059 54.840 0.151 0.000 0.866 115 L CB -0.177 41.993 42.059 0.186 0.000 0.996 115 L HN 0.126 nan 8.230 nan 0.000 0.451 116 R N 0.119 120.691 120.500 0.121 0.000 2.097 116 R HA -0.181 4.159 4.340 -0.000 0.000 0.236 116 R C 1.905 178.280 176.300 0.126 0.000 1.135 116 R CA 1.419 57.585 56.100 0.111 0.000 0.934 116 R CB -0.307 30.046 30.300 0.089 0.000 0.846 116 R HN 0.351 nan 8.270 nan 0.000 0.431 117 E N 0.456 120.734 120.200 0.130 0.000 2.331 117 E HA -0.132 4.218 4.350 -0.000 0.000 0.199 117 E C 2.025 178.737 176.600 0.187 0.000 1.008 117 E CA 0.827 57.310 56.400 0.139 0.000 0.843 117 E CB -0.023 29.754 29.700 0.129 0.000 0.761 117 E HN 0.196 nan 8.360 nan 0.000 0.507 118 V N 1.886 121.920 119.914 0.201 0.000 2.300 118 V HA -0.167 3.953 4.120 -0.000 0.000 0.241 118 V C 1.930 178.148 176.094 0.207 0.000 1.034 118 V CA 1.171 63.597 62.300 0.209 0.000 1.021 118 V CB -0.460 31.437 31.823 0.124 0.000 0.662 118 V HN 0.218 nan 8.190 nan 0.000 0.458 119 N N 0.656 119.493 118.700 0.227 0.000 2.184 119 N HA -0.231 4.509 4.740 -0.000 0.000 0.190 119 N C 1.716 177.314 175.510 0.146 0.000 1.011 119 N CA 1.466 54.646 53.050 0.215 0.000 0.867 119 N CB -0.238 38.339 38.487 0.150 0.000 0.993 119 N HN 0.554 nan 8.380 nan 0.000 0.433 120 K N 0.751 121.231 120.400 0.133 0.000 2.155 120 K HA 0.015 4.334 4.320 -0.000 0.000 0.203 120 K C 1.896 178.566 176.600 0.117 0.000 1.052 120 K CA 0.722 57.072 56.287 0.106 0.000 0.948 120 K CB 0.029 32.585 32.500 0.093 0.000 0.728 120 K HN 0.190 nan 8.250 nan 0.000 0.448 121 R N 0.640 121.236 120.500 0.161 0.000 2.254 121 R HA 0.095 4.435 4.340 -0.000 0.000 0.195 121 R C 0.396 176.799 176.300 0.172 0.000 0.957 121 R CA -0.049 56.156 56.100 0.174 0.000 1.024 121 R CB 0.278 30.730 30.300 0.253 0.000 0.952 121 R HN -0.088 nan 8.270 nan 0.000 0.484 122 V N 1.902 121.918 119.914 0.170 0.000 2.811 122 V HA 0.004 4.124 4.120 -0.000 0.000 0.302 122 V C 0.338 176.509 176.094 0.128 0.000 1.063 122 V CA -0.320 62.080 62.300 0.167 0.000 1.088 122 V CB 1.282 33.281 31.823 0.294 0.000 0.982 122 V HN 0.054 nan 8.190 nan 0.000 0.485 123 E N 3.250 123.517 120.200 0.111 0.000 2.180 123 E HA 0.213 4.563 4.350 -0.000 0.000 0.283 123 E C -0.397 176.238 176.600 0.058 0.000 1.061 123 E CA -0.571 55.875 56.400 0.076 0.000 0.861 123 E CB 0.339 30.078 29.700 0.066 0.000 1.056 123 E HN 0.774 nan 8.360 nan 0.000 0.407 124 D N 3.382 123.800 120.400 0.030 0.000 2.384 124 D HA 0.241 4.881 4.640 -0.000 0.000 0.244 124 D C 0.413 176.714 176.300 0.002 0.000 1.251 124 D CA -0.135 53.859 54.000 -0.009 0.000 0.961 124 D CB 0.419 41.210 40.800 -0.014 0.000 1.116 124 D HN 0.464 nan 8.370 nan 0.000 0.484 125 I N -4.144 116.416 120.570 -0.016 0.000 2.619 125 I HA 0.384 4.554 4.170 -0.000 0.000 0.292 125 I C -0.598 175.544 176.117 0.041 0.000 1.100 125 I CA -1.422 59.887 61.300 0.015 0.000 1.043 125 I CB 1.851 39.848 38.000 -0.005 0.000 1.239 125 I HN 0.314 nan 8.210 nan 0.000 0.420 126 H N 6.630 125.688 119.070 -0.020 0.000 3.195 126 H HA 0.116 4.672 4.556 -0.000 0.000 0.302 126 H C -2.374 172.941 175.328 -0.022 0.000 0.950 126 H CA -0.655 55.382 56.048 -0.018 0.000 1.398 126 H CB 0.352 30.106 29.762 -0.014 0.000 1.377 126 H HN 0.410 nan 8.280 nan 0.000 0.572 127 P HA 0.056 nan 4.420 nan 0.000 0.274 127 P C 0.427 177.455 177.300 -0.454 0.000 1.291 127 P CA -0.018 62.926 63.100 -0.261 0.000 0.815 127 P CB 0.621 32.268 31.700 -0.088 0.000 0.897 128 T N -0.198 114.158 114.554 -0.331 0.000 2.985 128 T HA -0.006 4.343 4.350 -0.000 0.000 0.266 128 T C 0.891 175.511 174.700 -0.133 0.000 1.076 128 T CA 0.090 62.028 62.100 -0.270 0.000 1.135 128 T CB -0.322 68.430 68.868 -0.195 0.000 0.890 128 T HN 0.091 nan 8.240 nan 0.000 0.480 129 V N 4.143 124.019 119.914 -0.064 0.000 2.583 129 V HA 0.077 4.197 4.120 -0.000 0.000 0.302 129 V C -1.837 174.305 176.094 0.081 0.000 1.033 129 V CA -1.182 61.148 62.300 0.050 0.000 1.194 129 V CB -0.640 31.223 31.823 0.067 0.000 0.879 129 V HN 0.286 nan 8.190 nan 0.000 0.482 130 P HA 0.176 nan 4.420 nan 0.000 0.274 130 P C -0.209 177.126 177.300 0.058 0.000 1.256 130 P CA -0.639 62.508 63.100 0.078 0.000 0.795 130 P CB 0.411 32.156 31.700 0.075 0.000 1.038 131 N N 1.221 119.923 118.700 0.003 0.000 2.458 131 N HA 0.101 4.841 4.740 -0.000 0.000 0.270 131 N C -1.739 173.697 175.510 -0.122 0.000 1.102 131 N CA -1.849 51.189 53.050 -0.019 0.000 0.967 131 N CB 0.284 38.783 38.487 0.020 0.000 1.078 131 N HN 0.115 nan 8.380 nan 0.000 0.471 132 P HA -0.218 nan 4.420 nan 0.000 0.210 132 P C 0.920 178.176 177.300 -0.074 0.000 1.151 132 P CA 1.683 64.584 63.100 -0.333 0.000 0.949 132 P CB -0.148 31.441 31.700 -0.185 0.000 0.786 133 Y N 0.348 120.676 120.300 0.047 0.000 2.089 133 Y HA -0.241 4.309 4.550 -0.000 0.000 0.282 133 Y C 2.232 178.110 175.900 -0.037 0.000 1.139 133 Y CA 2.079 60.193 58.100 0.023 0.000 1.123 133 Y CB -1.306 37.126 38.460 -0.046 0.000 0.980 133 Y HN -0.097 nan 8.280 nan 0.000 0.493 134 N N 0.332 119.048 118.700 0.028 0.000 2.484 134 N HA -0.220 4.520 4.740 -0.000 0.000 0.193 134 N C 1.383 176.830 175.510 -0.104 0.000 1.033 134 N CA 1.407 54.444 53.050 -0.020 0.000 0.906 134 N CB -0.442 38.060 38.487 0.024 0.000 0.947 134 N HN 0.505 nan 8.380 nan 0.000 0.448 135 L N -0.345 120.785 121.223 -0.157 0.000 2.187 135 L HA 0.244 4.584 4.340 -0.000 0.000 0.197 135 L C 2.013 178.780 176.870 -0.171 0.000 1.090 135 L CA 0.886 55.653 54.840 -0.121 0.000 0.781 135 L CB -0.750 41.258 42.059 -0.085 0.000 0.956 135 L HN 0.139 nan 8.230 nan 0.000 0.463 136 L N 0.178 121.250 121.223 -0.250 0.000 2.137 136 L HA -0.300 4.040 4.340 -0.000 0.000 0.213 136 L C 2.729 179.409 176.870 -0.317 0.000 1.085 136 L CA 1.533 56.206 54.840 -0.278 0.000 0.760 136 L CB -0.934 40.920 42.059 -0.341 0.000 0.893 136 L HN 0.609 nan 8.230 nan 0.000 0.434 137 S N 0.130 115.578 115.700 -0.420 0.000 2.390 137 S HA -0.282 4.188 4.470 -0.000 0.000 0.234 137 S C 2.109 176.632 174.600 -0.128 0.000 1.063 137 S CA 1.511 59.557 58.200 -0.257 0.000 1.108 137 S CB -1.646 61.453 63.200 -0.168 0.000 0.975 137 S HN 0.487 nan 8.310 nan 0.000 0.442 138 G N 1.824 110.565 108.800 -0.099 0.000 2.485 138 G HA2 -0.062 3.897 3.960 -0.000 0.000 0.221 138 G HA3 -0.062 3.897 3.960 -0.000 0.000 0.221 138 G C 0.549 175.430 174.900 -0.033 0.000 1.115 138 G CA 0.595 45.665 45.100 -0.049 0.000 0.751 138 G HN 0.513 nan 8.290 nan 0.000 0.567 139 L N 2.295 123.486 121.223 -0.054 0.000 2.825 139 L HA 0.148 4.488 4.340 -0.000 0.000 0.278 139 L C -1.781 175.092 176.870 0.005 0.000 1.125 139 L CA -0.816 54.011 54.840 -0.021 0.000 1.023 139 L CB 0.139 42.141 42.059 -0.095 0.000 1.377 139 L HN -0.018 nan 8.230 nan 0.000 0.471 140 P HA 0.150 nan 4.420 nan 0.000 0.271 140 P C -2.032 175.250 177.300 -0.030 0.000 1.226 140 P CA -1.130 61.951 63.100 -0.033 0.000 0.765 140 P CB 0.420 32.057 31.700 -0.106 0.000 0.835 141 P HA -0.192 nan 4.420 nan 0.000 0.227 141 P C 1.298 178.585 177.300 -0.023 0.000 1.145 141 P CA 1.283 64.384 63.100 0.002 0.000 0.769 141 P CB -0.127 31.568 31.700 -0.008 0.000 0.769 142 S N -1.956 113.678 115.700 -0.110 0.000 2.368 142 S HA -0.136 4.334 4.470 -0.000 0.000 0.224 142 S C 1.028 175.589 174.600 -0.065 0.000 1.029 142 S CA 0.758 58.871 58.200 -0.144 0.000 0.988 142 S CB -1.088 61.942 63.200 -0.284 0.000 0.838 142 S HN 0.230 nan 8.310 nan 0.000 0.462 143 H N 2.023 121.153 119.070 0.100 0.000 2.911 143 H HA 0.423 4.979 4.556 -0.000 0.000 0.273 143 H C 0.266 175.670 175.328 0.126 0.000 1.157 143 H CA -0.244 55.886 56.048 0.138 0.000 1.402 143 H CB 0.549 30.424 29.762 0.188 0.000 1.463 143 H HN 0.440 nan 8.280 nan 0.000 0.475 144 Q N 2.069 121.856 119.800 -0.022 0.000 2.247 144 Q HA 0.037 4.377 4.340 -0.000 0.000 0.211 144 Q C -0.359 174.945 176.000 -1.161 0.000 0.861 144 Q CA -0.022 55.514 55.803 -0.446 0.000 0.949 144 Q CB 0.675 29.201 28.738 -0.354 0.000 1.115 144 Q HN 0.579 nan 8.270 nan 0.000 0.507 145 W N 1.257 122.169 121.300 -0.646 0.000 2.294 145 W HA 0.368 5.028 4.660 -0.000 0.000 0.314 145 W C -0.697 175.536 176.519 -0.476 0.000 1.044 145 W CA -0.618 56.399 57.345 -0.547 0.000 1.284 145 W CB 0.648 29.982 29.460 -0.210 0.000 1.231 145 W HN -0.074 nan 8.180 nan 0.000 0.419 146 Y N 1.179 121.564 120.300 0.142 0.000 2.549 146 Y HA 0.775 5.325 4.550 -0.000 0.000 0.339 146 Y C 0.300 176.214 175.900 0.023 0.000 1.053 146 Y CA -2.126 55.993 58.100 0.032 0.000 1.105 146 Y CB 1.566 40.001 38.460 -0.042 0.000 1.258 146 Y HN -0.011 nan 8.280 nan 0.000 0.478 147 T N 1.542 116.173 114.554 0.127 0.000 2.991 147 T HA 0.534 4.884 4.350 -0.000 0.000 0.303 147 T C -1.468 173.224 174.700 -0.013 0.000 1.015 147 T CA -0.605 61.508 62.100 0.020 0.000 1.007 147 T CB 1.258 70.091 68.868 -0.059 0.000 1.034 147 T HN 0.369 nan 8.240 nan 0.000 0.446 148 V N 5.293 125.215 119.914 0.014 0.000 2.376 148 V HA 0.570 4.690 4.120 -0.000 0.000 0.287 148 V C -1.084 175.050 176.094 0.067 0.000 1.015 148 V CA -0.896 61.429 62.300 0.041 0.000 0.834 148 V CB 0.981 32.877 31.823 0.121 0.000 1.001 148 V HN 0.732 nan 8.190 nan 0.000 0.428 149 L N 3.311 124.571 121.223 0.061 0.000 2.404 149 L HA 0.730 5.070 4.340 -0.000 0.000 0.272 149 L C -0.215 176.701 176.870 0.078 0.000 0.980 149 L CA -0.689 54.211 54.840 0.100 0.000 0.836 149 L CB 1.492 43.622 42.059 0.118 0.000 1.238 149 L HN 0.607 nan 8.230 nan 0.000 0.408 150 D N 3.237 123.684 120.400 0.077 0.000 2.329 150 D HA 0.374 5.014 4.640 -0.000 0.000 0.246 150 D C -0.555 175.761 176.300 0.027 0.000 1.111 150 D CA -0.396 53.625 54.000 0.035 0.000 0.941 150 D CB 1.727 42.526 40.800 -0.001 0.000 1.169 150 D HN 0.566 nan 8.370 nan 0.000 0.441 151 L N 0.433 121.648 121.223 -0.013 0.000 2.307 151 L HA 0.326 4.666 4.340 -0.000 0.000 0.282 151 L C 0.768 177.579 176.870 -0.099 0.000 1.051 151 L CA -0.855 53.973 54.840 -0.020 0.000 0.804 151 L CB 1.236 43.302 42.059 0.012 0.000 1.197 151 L HN 0.336 nan 8.230 nan 0.000 0.431 152 K N 2.580 122.943 120.400 -0.062 0.000 2.201 152 K HA 0.091 4.411 4.320 -0.000 0.000 0.278 152 K C -0.350 176.144 176.600 -0.176 0.000 1.027 152 K CA -0.410 55.814 56.287 -0.106 0.000 0.909 152 K CB 0.589 33.074 32.500 -0.024 0.000 1.062 152 K HN 0.554 nan 8.250 nan 0.000 0.465 153 D N 3.038 123.264 120.400 -0.290 0.000 2.702 153 D HA -0.249 4.391 4.640 -0.000 0.000 0.233 153 D C 0.791 176.815 176.300 -0.460 0.000 1.164 153 D CA 0.918 54.668 54.000 -0.416 0.000 0.638 153 D CB -0.897 39.781 40.800 -0.204 0.000 1.041 153 D HN 0.723 nan 8.370 nan 0.000 0.422 154 A N -0.313 122.131 122.820 -0.626 0.000 1.927 154 A HA -0.252 4.067 4.320 -0.000 0.000 0.220 154 A C 1.893 179.015 177.584 -0.770 0.000 1.185 154 A CA 1.496 53.009 52.037 -0.873 0.000 0.639 154 A CB -0.489 17.588 19.000 -1.539 0.000 0.820 154 A HN 0.303 nan 8.150 nan 0.000 0.451 155 F N -0.890 118.639 119.950 -0.702 0.000 2.146 155 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 155 F C 2.043 177.809 175.800 -0.057 0.000 1.096 155 F CA 0.217 57.979 58.000 -0.398 0.000 1.275 155 F CB -1.327 37.432 39.000 -0.402 0.000 1.008 155 F HN 0.299 nan 8.300 nan 0.000 0.480 156 F N -1.621 118.341 119.950 0.020 0.000 2.722 156 F HA -0.138 4.389 4.527 -0.000 0.000 0.298 156 F C 2.047 177.846 175.800 -0.003 0.000 1.175 156 F CA -0.271 57.739 58.000 0.016 0.000 1.462 156 F CB -0.593 38.420 39.000 0.021 0.000 1.111 156 F HN -0.015 nan 8.300 nan 0.000 0.592 157 C N 0.405 119.779 119.300 0.123 0.000 2.481 157 C HA 0.119 4.579 4.460 -0.000 0.000 0.275 157 C C 1.195 176.225 174.990 0.066 0.000 1.419 157 C CA 0.078 59.113 59.018 0.029 0.000 1.773 157 C CB -1.010 26.693 27.740 -0.063 0.000 1.862 157 C HN 0.151 nan 8.230 nan 0.000 0.530 158 L N 1.648 122.961 121.223 0.150 0.000 2.325 158 L HA 0.479 4.819 4.340 -0.000 0.000 0.278 158 L C 0.096 177.047 176.870 0.135 0.000 1.023 158 L CA -0.276 54.659 54.840 0.158 0.000 0.811 158 L CB 1.051 43.240 42.059 0.218 0.000 1.249 158 L HN 0.303 nan 8.230 nan 0.000 0.431 159 R N 2.646 123.208 120.500 0.105 0.000 2.832 159 R HA 0.751 5.091 4.340 -0.000 0.000 0.271 159 R C -1.274 175.082 176.300 0.092 0.000 0.996 159 R CA -0.987 55.165 56.100 0.086 0.000 0.977 159 R CB 1.472 31.809 30.300 0.060 0.000 1.168 159 R HN 0.411 nan 8.270 nan 0.000 0.482 160 L N 1.417 122.691 121.223 0.086 0.000 2.357 160 L HA 0.323 4.663 4.340 -0.000 0.000 0.273 160 L C 0.334 177.277 176.870 0.122 0.000 1.080 160 L CA -0.968 53.942 54.840 0.118 0.000 0.803 160 L CB 0.977 43.118 42.059 0.137 0.000 1.174 160 L HN 0.621 nan 8.230 nan 0.000 0.443 161 H N 3.588 122.689 119.070 0.052 0.000 2.771 161 H HA 0.078 4.634 4.556 -0.000 0.000 0.364 161 H C -1.848 173.497 175.328 0.028 0.000 1.133 161 H CA -0.814 55.255 56.048 0.035 0.000 1.423 161 H CB 1.140 30.920 29.762 0.031 0.000 1.425 161 H HN 0.259 nan 8.280 nan 0.000 0.606 162 P HA -0.085 nan 4.420 nan 0.000 0.230 162 P C 1.041 178.360 177.300 0.032 0.000 1.158 162 P CA 1.114 64.163 63.100 -0.085 0.000 0.769 162 P CB 0.329 31.935 31.700 -0.157 0.000 0.807 163 T N -2.055 112.616 114.554 0.194 0.000 3.014 163 T HA 0.010 4.360 4.350 -0.000 0.000 0.263 163 T C 1.643 176.388 174.700 0.075 0.000 1.078 163 T CA 1.250 63.460 62.100 0.184 0.000 1.135 163 T CB -0.303 68.733 68.868 0.280 0.000 0.895 163 T HN 0.001 nan 8.240 nan 0.000 0.480 164 S N 0.894 116.640 115.700 0.078 0.000 2.517 164 S HA 0.109 4.579 4.470 -0.000 0.000 0.214 164 S C 1.879 176.409 174.600 -0.116 0.000 0.991 164 S CA -0.134 58.038 58.200 -0.047 0.000 0.906 164 S CB 0.078 63.288 63.200 0.016 0.000 0.789 164 S HN 0.565 nan 8.310 nan 0.000 0.513 165 Q N 1.509 121.312 119.800 0.005 0.000 2.002 165 Q HA -0.106 4.233 4.340 -0.000 0.000 0.204 165 Q C -0.777 175.157 176.000 -0.110 0.000 0.988 165 Q CA 1.433 57.277 55.803 0.069 0.000 0.843 165 Q CB -1.870 26.904 28.738 0.061 0.000 0.908 165 Q HN 0.325 nan 8.270 nan 0.000 0.420 166 P HA -0.253 nan 4.420 nan 0.000 0.229 166 P C 1.135 178.137 177.300 -0.496 0.000 1.152 166 P CA 1.427 64.416 63.100 -0.185 0.000 0.915 166 P CB -0.117 31.541 31.700 -0.069 0.000 0.784 167 L N -2.459 118.084 121.223 -1.133 0.000 1.971 167 L HA -0.180 4.160 4.340 -0.000 0.000 0.215 167 L C 2.268 178.666 176.870 -0.787 0.000 1.072 167 L CA 1.870 55.662 54.840 -1.747 0.000 0.758 167 L CB -2.236 38.599 42.059 -2.040 0.000 0.889 167 L HN -0.031 nan 8.230 nan 0.000 0.433 168 F N 0.238 120.052 119.950 -0.226 0.000 2.641 168 F HA 0.128 4.655 4.527 -0.000 0.000 0.298 168 F C 1.652 177.606 175.800 0.257 0.000 1.146 168 F CA -0.223 57.827 58.000 0.084 0.000 1.464 168 F CB -1.607 37.536 39.000 0.239 0.000 1.101 168 F HN -0.017 nan 8.300 nan 0.000 0.585 169 A N 1.327 124.269 122.820 0.203 0.000 2.561 169 A HA 0.325 4.644 4.320 -0.000 0.000 0.234 169 A C -0.240 177.488 177.584 0.240 0.000 1.055 169 A CA 0.193 52.301 52.037 0.118 0.000 0.756 169 A CB -0.678 18.348 19.000 0.043 0.000 0.986 169 A HN 0.370 nan 8.150 nan 0.000 0.505 170 F N -0.765 119.215 119.950 0.050 0.000 2.631 170 F HA 0.603 5.130 4.527 -0.000 0.000 0.308 170 F C -0.371 175.454 175.800 0.043 0.000 1.097 170 F CA -1.147 56.881 58.000 0.047 0.000 0.952 170 F CB 1.012 40.044 39.000 0.054 0.000 1.307 170 F HN 0.587 nan 8.300 nan 0.000 0.450 171 E N 1.773 122.106 120.200 0.221 0.000 2.415 171 E HA -0.007 4.343 4.350 -0.000 0.000 0.262 171 E C -1.424 175.377 176.600 0.334 0.000 1.038 171 E CA 0.295 56.804 56.400 0.183 0.000 0.921 171 E CB 1.073 30.870 29.700 0.163 0.000 0.950 171 E HN 0.848 nan 8.360 nan 0.000 0.438 172 W N 3.115 124.411 121.300 -0.007 0.000 2.300 172 W HA 0.078 4.737 4.660 -0.000 0.000 0.283 172 W C -1.193 175.309 176.519 -0.028 0.000 1.064 172 W CA -0.793 56.553 57.345 0.001 0.000 0.957 172 W CB 0.417 29.861 29.460 -0.026 0.000 0.754 172 W HN 0.423 nan 8.180 nan 0.000 0.247 173 R N 2.804 123.301 120.500 -0.005 0.000 2.196 173 R HA 0.494 4.833 4.340 -0.000 0.000 0.340 173 R C -0.761 175.244 176.300 -0.491 0.000 1.043 173 R CA -0.259 55.725 56.100 -0.194 0.000 0.883 173 R CB 0.961 31.210 30.300 -0.083 0.000 1.078 173 R HN 0.173 nan 8.270 nan 0.000 0.462 174 D N 2.670 122.734 120.400 -0.559 0.000 2.614 174 D HA 0.232 4.872 4.640 -0.000 0.000 0.203 174 D C -2.388 173.685 176.300 -0.379 0.000 1.312 174 D CA -1.883 51.741 54.000 -0.626 0.000 0.889 174 D CB 1.968 42.033 40.800 -1.224 0.000 1.615 174 D HN 0.142 nan 8.370 nan 0.000 0.567 175 P HA -0.075 nan 4.420 nan 0.000 0.218 175 P C 0.855 178.072 177.300 -0.138 0.000 1.149 175 P CA 0.902 63.906 63.100 -0.160 0.000 0.817 175 P CB 0.390 32.019 31.700 -0.119 0.000 0.785 176 E N -1.689 118.421 120.200 -0.150 0.000 2.236 176 E HA -0.212 4.137 4.350 -0.000 0.000 0.205 176 E C 1.581 178.133 176.600 -0.080 0.000 1.028 176 E CA 1.565 57.906 56.400 -0.099 0.000 0.827 176 E CB -0.559 29.090 29.700 -0.085 0.000 0.735 176 E HN 0.219 nan 8.360 nan 0.000 0.470 177 M N -2.179 117.355 119.600 -0.111 0.000 2.268 177 M HA 0.337 4.817 4.480 -0.000 0.000 0.355 177 M C 0.258 176.505 176.300 -0.089 0.000 0.938 177 M CA 0.785 56.041 55.300 -0.074 0.000 1.025 177 M CB 1.533 34.110 32.600 -0.038 0.000 1.773 177 M HN 0.091 nan 8.290 nan 0.000 0.613 178 G N 2.243 110.971 108.800 -0.119 0.000 2.326 178 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.286 178 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.286 178 G C -0.360 174.467 174.900 -0.121 0.000 1.096 178 G CA 0.393 45.427 45.100 -0.111 0.000 1.003 178 G HN 0.525 nan 8.290 nan 0.000 0.503 179 I N -0.015 120.451 120.570 -0.174 0.000 2.493 179 I HA 0.580 4.750 4.170 -0.000 0.000 0.298 179 I C 1.204 177.223 176.117 -0.162 0.000 0.998 179 I CA -0.223 60.980 61.300 -0.162 0.000 1.137 179 I CB 1.957 39.844 38.000 -0.188 0.000 1.310 179 I HN 0.292 nan 8.210 nan 0.000 0.445 180 S N 2.181 117.815 115.700 -0.109 0.000 2.727 180 S HA 0.280 4.750 4.470 -0.000 0.000 0.249 180 S C 0.777 175.343 174.600 -0.058 0.000 1.079 180 S CA 0.144 58.293 58.200 -0.085 0.000 0.912 180 S CB 0.282 63.443 63.200 -0.066 0.000 0.861 180 S HN 0.703 nan 8.310 nan 0.000 0.484 181 G N 1.528 110.293 108.800 -0.058 0.000 2.574 181 G HA2 0.558 4.518 3.960 -0.000 0.000 0.248 181 G HA3 0.558 4.518 3.960 -0.000 0.000 0.248 181 G C -0.783 174.089 174.900 -0.046 0.000 1.422 181 G CA -0.857 44.215 45.100 -0.046 0.000 1.051 181 G HN 0.568 nan 8.290 nan 0.000 0.560 182 Q N -0.860 118.898 119.800 -0.072 0.000 2.214 182 Q HA 0.637 4.977 4.340 -0.000 0.000 0.251 182 Q C -0.803 175.038 176.000 -0.265 0.000 0.936 182 Q CA -0.573 55.150 55.803 -0.133 0.000 0.894 182 Q CB 2.102 30.790 28.738 -0.083 0.000 1.252 182 Q HN 0.243 nan 8.270 nan 0.000 0.448 183 L N 0.787 121.669 121.223 -0.569 0.000 2.331 183 L HA 0.651 4.991 4.340 -0.000 0.000 0.275 183 L C -0.062 176.309 176.870 -0.832 0.000 1.022 183 L CA -0.596 53.789 54.840 -0.758 0.000 0.812 183 L CB 2.140 43.566 42.059 -1.055 0.000 1.257 183 L HN 0.716 nan 8.230 nan 0.000 0.435 184 T N -0.074 114.159 114.554 -0.534 0.000 2.865 184 T HA 0.508 4.858 4.350 -0.000 0.000 0.294 184 T C -1.459 173.020 174.700 -0.369 0.000 1.119 184 T CA -0.392 61.530 62.100 -0.297 0.000 1.007 184 T CB 1.031 69.846 68.868 -0.089 0.000 1.225 184 T HN 0.345 nan 8.240 nan 0.000 0.515 185 W N 0.921 122.269 121.300 0.080 0.000 2.375 185 W HA 0.441 5.101 4.660 -0.000 0.000 0.336 185 W C 1.548 178.036 176.519 -0.052 0.000 1.160 185 W CA -0.258 57.070 57.345 -0.028 0.000 1.266 185 W CB 0.929 30.305 29.460 -0.141 0.000 1.195 185 W HN 0.762 nan 8.180 nan 0.000 0.599 186 T N -1.964 112.667 114.554 0.128 0.000 3.003 186 T HA 0.344 4.694 4.350 -0.000 0.000 0.261 186 T C 0.422 175.155 174.700 0.055 0.000 1.003 186 T CA -0.247 61.885 62.100 0.053 0.000 0.917 186 T CB 0.159 69.019 68.868 -0.013 0.000 1.084 186 T HN 0.204 nan 8.240 nan 0.000 0.522 187 R N 0.344 120.881 120.500 0.062 0.000 2.867 187 R HA 0.545 4.885 4.340 -0.000 0.000 0.268 187 R C -1.092 175.221 176.300 0.021 0.000 1.014 187 R CA -1.344 54.794 56.100 0.064 0.000 0.946 187 R CB 0.714 31.053 30.300 0.065 0.000 1.208 187 R HN 0.139 nan 8.270 nan 0.000 0.477 188 L N 4.922 126.174 121.223 0.050 0.000 2.660 188 L HA 0.044 4.384 4.340 -0.000 0.000 0.272 188 L C -1.930 174.834 176.870 -0.175 0.000 1.194 188 L CA -0.270 54.497 54.840 -0.122 0.000 0.945 188 L CB -0.116 41.888 42.059 -0.092 0.000 1.212 188 L HN 0.358 nan 8.230 nan 0.000 0.490 189 P HA 0.106 nan 4.420 nan 0.000 0.286 189 P C -1.334 175.694 177.300 -0.453 0.000 1.261 189 P CA -0.833 61.834 63.100 -0.721 0.000 0.821 189 P CB 1.043 31.853 31.700 -1.483 0.000 1.013 190 Q N 1.279 120.883 119.800 -0.327 0.000 2.289 190 Q HA 0.387 4.727 4.340 -0.000 0.000 0.273 190 Q C 1.063 176.951 176.000 -0.187 0.000 1.029 190 Q CA 1.615 57.325 55.803 -0.154 0.000 0.896 190 Q CB -0.616 28.044 28.738 -0.129 0.000 1.182 190 Q HN 0.855 nan 8.270 nan 0.000 0.385 191 G N 3.406 112.148 108.800 -0.096 0.000 2.255 191 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.196 191 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.196 191 G C -0.543 174.386 174.900 0.047 0.000 0.998 191 G CA -0.210 44.866 45.100 -0.040 0.000 0.656 191 G HN 0.587 nan 8.290 nan 0.000 0.490 192 F N 4.002 123.840 119.950 -0.187 0.000 2.424 192 F HA 0.496 5.023 4.527 -0.000 0.000 0.356 192 F C 1.881 177.614 175.800 -0.110 0.000 1.110 192 F CA -0.809 57.120 58.000 -0.117 0.000 1.161 192 F CB 1.044 39.922 39.000 -0.203 0.000 1.115 192 F HN 0.262 nan 8.300 nan 0.000 0.507 193 K N 3.123 123.331 120.400 -0.320 0.000 2.144 193 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 193 K C 0.418 176.676 176.600 -0.570 0.000 1.047 193 K CA 2.229 58.283 56.287 -0.388 0.000 0.927 193 K CB -0.308 32.041 32.500 -0.251 0.000 0.716 193 K HN 0.576 nan 8.250 nan 0.000 0.454 194 N N 0.287 118.324 118.700 -1.104 0.000 2.280 194 N HA 0.076 4.816 4.740 -0.000 0.000 0.192 194 N C 0.817 176.033 175.510 -0.490 0.000 1.109 194 N CA 0.240 52.867 53.050 -0.705 0.000 0.855 194 N CB 0.660 38.767 38.487 -0.633 0.000 0.974 194 N HN 0.214 nan 8.380 nan 0.000 0.482 195 S N 2.006 117.383 115.700 -0.537 0.000 2.351 195 S HA -0.078 4.391 4.470 -0.000 0.000 0.220 195 S C -0.671 173.636 174.600 -0.488 0.000 1.035 195 S CA 1.275 59.102 58.200 -0.621 0.000 1.031 195 S CB -1.005 61.543 63.200 -1.087 0.000 0.928 195 S HN 0.291 nan 8.310 nan 0.000 0.433 196 P HA -0.033 nan 4.420 nan 0.000 0.218 196 P C 1.215 178.555 177.300 0.066 0.000 1.148 196 P CA 1.261 64.451 63.100 0.150 0.000 0.822 196 P CB -0.224 31.528 31.700 0.087 0.000 0.784 197 T N -0.929 113.596 114.554 -0.048 0.000 2.896 197 T HA 0.012 4.362 4.350 -0.000 0.000 0.263 197 T C 1.720 176.409 174.700 -0.019 0.000 1.050 197 T CA 0.860 62.929 62.100 -0.052 0.000 1.140 197 T CB -0.718 68.089 68.868 -0.101 0.000 0.877 197 T HN 0.066 nan 8.240 nan 0.000 0.457 198 L N -0.114 121.099 121.223 -0.016 0.000 2.109 198 L HA 0.059 4.399 4.340 -0.000 0.000 0.207 198 L C 2.278 179.234 176.870 0.143 0.000 1.086 198 L CA 1.062 55.929 54.840 0.045 0.000 0.760 198 L CB -0.439 41.645 42.059 0.041 0.000 0.910 198 L HN 0.195 nan 8.230 nan 0.000 0.437 199 F N 1.341 121.337 119.950 0.078 0.000 2.098 199 F HA -0.206 4.321 4.527 -0.000 0.000 0.294 199 F C 2.190 178.070 175.800 0.133 0.000 1.107 199 F CA 1.825 59.940 58.000 0.192 0.000 1.234 199 F CB -0.438 38.826 39.000 0.440 0.000 1.002 199 F HN 0.083 nan 8.300 nan 0.000 0.472 200 D N 0.158 120.433 120.400 -0.209 0.000 2.123 200 D HA -0.251 4.389 4.640 -0.000 0.000 0.196 200 D C 2.165 178.415 176.300 -0.084 0.000 0.992 200 D CA 1.680 55.504 54.000 -0.293 0.000 0.833 200 D CB -0.283 40.494 40.800 -0.038 0.000 0.954 200 D HN 0.539 nan 8.370 nan 0.000 0.455 201 E N -0.875 119.311 120.200 -0.024 0.000 2.110 201 E HA -0.169 4.181 4.350 -0.000 0.000 0.193 201 E C 1.858 178.465 176.600 0.012 0.000 0.988 201 E CA 1.111 57.514 56.400 0.005 0.000 0.804 201 E CB -0.114 29.581 29.700 -0.008 0.000 0.745 201 E HN 0.348 nan 8.360 nan 0.000 0.458 202 A N 0.544 123.353 122.820 -0.018 0.000 1.855 202 A HA -0.091 4.229 4.320 -0.000 0.000 0.213 202 A C 2.072 179.639 177.584 -0.028 0.000 1.195 202 A CA 0.948 53.006 52.037 0.034 0.000 0.610 202 A CB -0.709 18.378 19.000 0.144 0.000 0.837 202 A HN 0.351 nan 8.150 nan 0.000 0.444 203 L N -0.433 120.622 121.223 -0.279 0.000 2.081 203 L HA -0.219 4.121 4.340 -0.000 0.000 0.212 203 L C 2.273 178.949 176.870 -0.323 0.000 1.080 203 L CA 2.214 56.775 54.840 -0.466 0.000 0.754 203 L CB -0.909 40.569 42.059 -0.969 0.000 0.893 203 L HN 0.517 nan 8.230 nan 0.000 0.433 204 H N -0.429 118.489 119.070 -0.252 0.000 2.293 204 H HA -0.141 4.415 4.556 -0.000 0.000 0.300 204 H C 2.414 177.693 175.328 -0.082 0.000 1.082 204 H CA 1.816 57.773 56.048 -0.152 0.000 1.308 204 H CB 0.010 29.698 29.762 -0.124 0.000 1.375 204 H HN 0.339 nan 8.280 nan 0.000 0.495 205 R N 0.592 121.143 120.500 0.085 0.000 2.132 205 R HA -0.168 4.172 4.340 -0.000 0.000 0.233 205 R C 1.893 178.228 176.300 0.058 0.000 1.125 205 R CA 2.240 58.377 56.100 0.062 0.000 0.914 205 R CB -0.126 30.210 30.300 0.060 0.000 0.845 205 R HN 0.322 nan 8.270 nan 0.000 0.431 206 D N 0.597 121.034 120.400 0.062 0.000 2.137 206 D HA -0.200 4.440 4.640 -0.000 0.000 0.193 206 D C 1.842 178.171 176.300 0.049 0.000 0.993 206 D CA 1.387 55.434 54.000 0.078 0.000 0.846 206 D CB -0.491 40.398 40.800 0.150 0.000 0.990 206 D HN 0.276 nan 8.370 nan 0.000 0.448 207 L N 1.131 122.341 121.223 -0.021 0.000 2.787 207 L HA -0.213 4.127 4.340 -0.000 0.000 0.242 207 L C 2.163 179.080 176.870 0.078 0.000 1.193 207 L CA -0.035 54.790 54.840 -0.025 0.000 0.837 207 L CB -0.422 41.525 42.059 -0.187 0.000 0.981 207 L HN 0.008 nan 8.230 nan 0.000 0.460 208 A N 0.424 123.292 122.820 0.080 0.000 1.845 208 A HA -0.290 4.029 4.320 -0.000 0.000 0.215 208 A C 2.023 179.668 177.584 0.102 0.000 1.195 208 A CA 2.031 54.121 52.037 0.089 0.000 0.616 208 A CB -0.574 18.465 19.000 0.065 0.000 0.832 208 A HN 0.436 nan 8.150 nan 0.000 0.443 209 D N -1.506 118.949 120.400 0.091 0.000 2.133 209 D HA -0.207 4.433 4.640 -0.000 0.000 0.195 209 D C 1.648 177.993 176.300 0.075 0.000 0.997 209 D CA 1.575 55.612 54.000 0.063 0.000 0.840 209 D CB -0.280 40.550 40.800 0.050 0.000 0.947 209 D HN 0.379 nan 8.370 nan 0.000 0.452 210 F N 1.203 121.159 119.950 0.011 0.000 2.063 210 F HA -0.267 4.260 4.527 -0.000 0.000 0.298 210 F C 2.261 178.105 175.800 0.073 0.000 1.109 210 F CA 1.873 59.910 58.000 0.062 0.000 1.212 210 F CB -0.222 38.819 39.000 0.068 0.000 0.973 210 F HN -0.119 nan 8.300 nan 0.000 0.480 211 R N 0.562 121.218 120.500 0.261 0.000 2.113 211 R HA -0.195 4.145 4.340 -0.000 0.000 0.231 211 R C 2.216 178.504 176.300 -0.020 0.000 1.129 211 R CA 2.598 58.781 56.100 0.138 0.000 0.915 211 R CB -1.025 29.361 30.300 0.144 0.000 0.837 211 R HN 0.406 nan 8.270 nan 0.000 0.430 212 I N 0.603 121.162 120.570 -0.018 0.000 2.290 212 I HA -0.357 3.813 4.170 -0.000 0.000 0.253 212 I C 2.620 178.651 176.117 -0.144 0.000 1.112 212 I CA 1.536 62.802 61.300 -0.057 0.000 1.377 212 I CB -0.534 37.442 38.000 -0.039 0.000 1.060 212 I HN 0.329 nan 8.210 nan 0.000 0.428 213 Q N 0.125 119.768 119.800 -0.263 0.000 2.378 213 Q HA -0.076 4.264 4.340 -0.000 0.000 0.205 213 Q C 0.182 175.734 176.000 -0.746 0.000 0.954 213 Q CA 0.786 56.294 55.803 -0.492 0.000 0.901 213 Q CB 0.377 28.756 28.738 -0.599 0.000 0.981 213 Q HN 0.604 nan 8.270 nan 0.000 0.483 214 H N -0.578 118.313 119.070 -0.299 0.000 2.439 214 H HA 0.169 4.725 4.556 -0.000 0.000 0.228 214 H C -1.995 173.240 175.328 -0.155 0.000 1.423 214 H CA -1.659 54.216 56.048 -0.288 0.000 1.386 214 H CB 1.266 30.709 29.762 -0.532 0.000 1.641 214 H HN 0.238 nan 8.280 nan 0.000 0.508 215 P HA -0.150 nan 4.420 nan 0.000 0.215 215 P C 0.303 177.629 177.300 0.042 0.000 1.157 215 P CA 1.125 64.230 63.100 0.008 0.000 0.868 215 P CB 0.366 32.064 31.700 -0.004 0.000 0.788 216 D N -0.262 120.166 120.400 0.047 0.000 2.395 216 D HA 0.155 4.795 4.640 -0.000 0.000 0.250 216 D C 0.230 176.563 176.300 0.055 0.000 1.203 216 D CA 0.469 54.520 54.000 0.085 0.000 0.872 216 D CB -0.619 40.228 40.800 0.079 0.000 0.941 216 D HN 0.205 nan 8.370 nan 0.000 0.504 217 L N 0.882 122.106 121.223 0.003 0.000 2.381 217 L HA 0.345 4.685 4.340 -0.000 0.000 0.274 217 L C -0.827 176.001 176.870 -0.070 0.000 0.988 217 L CA -0.898 53.886 54.840 -0.093 0.000 0.824 217 L CB 2.201 44.228 42.059 -0.053 0.000 1.263 217 L HN -0.117 nan 8.230 nan 0.000 0.410 218 I N 4.728 125.177 120.570 -0.202 0.000 2.301 218 I HA 0.217 4.387 4.170 -0.000 0.000 0.292 218 I C -0.385 175.704 176.117 -0.046 0.000 1.046 218 I CA -0.352 60.903 61.300 -0.075 0.000 1.282 218 I CB 1.336 39.314 38.000 -0.036 0.000 1.409 218 I HN 0.306 nan 8.210 nan 0.000 0.484 219 L N 8.797 130.025 121.223 0.008 0.000 2.280 219 L HA 0.493 4.833 4.340 -0.000 0.000 0.287 219 L C -0.946 175.901 176.870 -0.037 0.000 1.023 219 L CA -0.426 54.404 54.840 -0.017 0.000 0.819 219 L CB 1.120 43.202 42.059 0.038 0.000 1.212 219 L HN 0.255 nan 8.230 nan 0.000 0.420 220 L N 5.207 126.377 121.223 -0.088 0.000 2.307 220 L HA 0.588 4.928 4.340 -0.000 0.000 0.284 220 L C -0.237 176.633 176.870 0.001 0.000 1.023 220 L CA 0.031 54.847 54.840 -0.040 0.000 0.810 220 L CB 1.637 43.641 42.059 -0.091 0.000 1.231 220 L HN 0.740 nan 8.230 nan 0.000 0.423 221 Q N 3.302 123.115 119.800 0.022 0.000 2.274 221 Q HA 0.368 4.708 4.340 -0.000 0.000 0.268 221 Q C -1.848 174.206 176.000 0.090 0.000 1.015 221 Q CA -0.795 54.985 55.803 -0.039 0.000 0.775 221 Q CB 1.722 30.243 28.738 -0.362 0.000 1.256 221 Q HN 0.532 nan 8.270 nan 0.000 0.442 222 Y N 6.029 126.322 120.300 -0.012 0.000 2.805 222 Y HA 0.421 4.970 4.550 -0.000 0.000 0.339 222 Y C 0.052 175.937 175.900 -0.026 0.000 1.012 222 Y CA -0.308 57.786 58.100 -0.010 0.000 1.262 222 Y CB -0.208 38.230 38.460 -0.036 0.000 1.100 222 Y HN 0.776 nan 8.280 nan 0.000 0.559 223 V N 1.456 121.264 119.914 -0.178 0.000 0.688 223 V HA -0.447 3.673 4.120 -0.000 0.000 0.092 223 V C 1.143 177.266 176.094 0.049 0.000 0.816 223 V CA 1.739 63.956 62.300 -0.139 0.000 3.105 223 V CB -1.039 30.613 31.823 -0.286 0.000 0.212 223 V HN 0.753 nan 8.190 nan 0.000 0.133 224 D N 0.998 121.468 120.400 0.116 0.000 2.358 224 D HA 0.141 4.781 4.640 -0.000 0.000 0.224 224 D C 0.036 176.339 176.300 0.004 0.000 1.123 224 D CA 0.273 54.377 54.000 0.174 0.000 0.833 224 D CB -0.045 40.658 40.800 -0.162 0.000 0.946 224 D HN 0.706 nan 8.370 nan 0.000 0.505 225 D N 0.623 121.019 120.400 -0.008 0.000 2.256 225 D HA 0.458 5.097 4.640 -0.000 0.000 0.246 225 D C -0.313 176.087 176.300 0.167 0.000 1.042 225 D CA -0.416 53.611 54.000 0.044 0.000 0.841 225 D CB 2.377 43.155 40.800 -0.036 0.000 1.223 225 D HN 0.075 nan 8.370 nan 0.000 0.470 226 L N 2.102 123.462 121.223 0.230 0.000 2.422 226 L HA 0.569 4.909 4.340 -0.000 0.000 0.264 226 L C -0.910 175.991 176.870 0.053 0.000 0.984 226 L CA -0.897 54.031 54.840 0.148 0.000 0.819 226 L CB 2.786 44.809 42.059 -0.061 0.000 1.330 226 L HN 0.123 nan 8.230 nan 0.000 0.410 227 L N 3.485 124.555 121.223 -0.253 0.000 2.406 227 L HA 0.547 4.887 4.340 -0.000 0.000 0.270 227 L C -1.356 175.335 176.870 -0.298 0.000 0.982 227 L CA -0.566 53.970 54.840 -0.507 0.000 0.843 227 L CB 1.975 43.225 42.059 -1.347 0.000 1.225 227 L HN 0.543 nan 8.230 nan 0.000 0.412 228 L N 5.303 126.419 121.223 -0.178 0.000 2.312 228 L HA 0.857 5.197 4.340 -0.000 0.000 0.281 228 L C -0.379 176.462 176.870 -0.048 0.000 1.070 228 L CA 0.218 54.993 54.840 -0.108 0.000 0.805 228 L CB 1.509 43.515 42.059 -0.088 0.000 1.174 228 L HN 0.681 nan 8.230 nan 0.000 0.434 229 A N 4.414 127.195 122.820 -0.066 0.000 2.343 229 A HA 0.951 5.271 4.320 -0.000 0.000 0.316 229 A C -0.852 176.582 177.584 -0.250 0.000 1.104 229 A CA -0.013 52.021 52.037 -0.004 0.000 0.768 229 A CB 1.323 20.340 19.000 0.028 0.000 1.213 229 A HN 1.095 nan 8.150 nan 0.000 0.456 230 A N 0.904 123.676 122.820 -0.079 0.000 2.469 230 A HA 0.742 5.062 4.320 -0.000 0.000 0.299 230 A C 0.962 178.697 177.584 0.252 0.000 1.098 230 A CA 0.201 52.186 52.037 -0.086 0.000 0.737 230 A CB 0.513 19.505 19.000 -0.013 0.000 1.312 230 A HN 1.446 nan 8.150 nan 0.000 0.414 231 T N -1.339 113.445 114.554 0.384 0.000 2.732 231 T HA 0.102 4.452 4.350 -0.000 0.000 0.261 231 T C 1.108 176.019 174.700 0.351 0.000 1.040 231 T CA 1.530 63.871 62.100 0.402 0.000 1.145 231 T CB -0.367 68.668 68.868 0.279 0.000 0.866 231 T HN 1.125 nan 8.240 nan 0.000 0.427 232 S N -0.025 115.761 115.700 0.143 0.000 2.607 232 S HA 0.369 4.838 4.470 -0.000 0.000 0.303 232 S C 0.928 175.132 174.600 -0.660 0.000 1.086 232 S CA -0.426 57.712 58.200 -0.104 0.000 0.995 232 S CB 2.006 65.153 63.200 -0.089 0.000 1.084 232 S HN 0.494 nan 8.310 nan 0.000 0.507 233 E N 1.934 121.195 120.200 -1.566 0.000 2.070 233 E HA -0.210 4.140 4.350 -0.000 0.000 0.197 233 E C 1.756 177.959 176.600 -0.661 0.000 1.004 233 E CA 1.924 57.293 56.400 -1.718 0.000 0.805 233 E CB -0.319 28.324 29.700 -1.762 0.000 0.744 233 E HN 0.646 nan 8.360 nan 0.000 0.451 234 L N 1.359 122.326 121.223 -0.426 0.000 1.944 234 L HA -0.247 4.093 4.340 -0.000 0.000 0.218 234 L C 1.889 178.669 176.870 -0.150 0.000 1.075 234 L CA 2.676 57.393 54.840 -0.205 0.000 0.767 234 L CB -0.781 41.198 42.059 -0.134 0.000 0.890 234 L HN 0.156 nan 8.230 nan 0.000 0.434 235 D N -1.101 119.219 120.400 -0.133 0.000 2.170 235 D HA -0.297 4.343 4.640 -0.000 0.000 0.193 235 D C 2.337 178.588 176.300 -0.081 0.000 1.004 235 D CA 1.696 55.651 54.000 -0.075 0.000 0.860 235 D CB -0.562 40.218 40.800 -0.033 0.000 0.931 235 D HN 0.560 nan 8.370 nan 0.000 0.448 236 C N 0.444 119.672 119.300 -0.120 0.000 2.422 236 C HA -0.111 4.349 4.460 -0.000 0.000 0.279 236 C C 2.504 177.465 174.990 -0.048 0.000 1.305 236 C CA 0.515 59.489 59.018 -0.075 0.000 1.757 236 C CB -0.929 26.778 27.740 -0.056 0.000 1.962 236 C HN 0.339 nan 8.230 nan 0.000 0.499 237 Q N -0.317 119.466 119.800 -0.028 0.000 1.967 237 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 237 Q C 2.321 178.389 176.000 0.113 0.000 0.985 237 Q CA 1.430 57.301 55.803 0.114 0.000 0.839 237 Q CB -0.739 28.086 28.738 0.144 0.000 0.906 237 Q HN 0.647 nan 8.270 nan 0.000 0.423 238 Q N -0.088 119.742 119.800 0.050 0.000 2.173 238 Q HA -0.151 4.189 4.340 -0.000 0.000 0.208 238 Q C 2.047 178.017 176.000 -0.050 0.000 0.989 238 Q CA 1.704 57.522 55.803 0.026 0.000 0.872 238 Q CB -0.804 27.934 28.738 0.000 0.000 0.909 238 Q HN 0.531 nan 8.270 nan 0.000 0.420 239 G N 0.007 108.753 108.800 -0.089 0.000 2.511 239 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.216 239 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.216 239 G C 1.478 176.345 174.900 -0.056 0.000 1.218 239 G CA 1.568 46.583 45.100 -0.141 0.000 0.788 239 G HN 0.365 nan 8.290 nan 0.000 0.560 240 T N 0.731 115.251 114.554 -0.057 0.000 2.699 240 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 240 T C 2.464 177.085 174.700 -0.132 0.000 1.036 240 T CA 1.510 63.538 62.100 -0.120 0.000 1.147 240 T CB -0.173 68.574 68.868 -0.201 0.000 0.862 240 T HN 0.271 nan 8.240 nan 0.000 0.446 241 R N 0.986 121.502 120.500 0.026 0.000 2.075 241 R HA -0.010 4.330 4.340 -0.000 0.000 0.230 241 R C 2.943 179.157 176.300 -0.145 0.000 1.140 241 R CA 1.382 57.470 56.100 -0.020 0.000 0.928 241 R CB -0.807 29.645 30.300 0.253 0.000 0.834 241 R HN 0.376 nan 8.270 nan 0.000 0.429 242 A N 1.438 124.263 122.820 0.009 0.000 1.940 242 A HA -0.241 4.079 4.320 -0.000 0.000 0.221 242 A C 2.141 179.858 177.584 0.222 0.000 1.190 242 A CA 1.693 53.804 52.037 0.123 0.000 0.647 242 A CB -0.666 18.324 19.000 -0.017 0.000 0.821 242 A HN 0.286 nan 8.150 nan 0.000 0.457 243 L N -0.478 120.804 121.223 0.098 0.000 1.988 243 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 243 L C 2.413 179.060 176.870 -0.372 0.000 1.071 243 L CA 1.846 56.515 54.840 -0.285 0.000 0.744 243 L CB -0.525 41.273 42.059 -0.435 0.000 0.893 243 L HN 0.427 nan 8.230 nan 0.000 0.433 244 L N -0.715 120.200 121.223 -0.514 0.000 2.043 244 L HA -0.271 4.069 4.340 -0.000 0.000 0.212 244 L C 2.663 179.214 176.870 -0.531 0.000 1.075 244 L CA 1.613 56.023 54.840 -0.717 0.000 0.752 244 L CB -0.787 40.547 42.059 -1.207 0.000 0.891 244 L HN 0.412 nan 8.230 nan 0.000 0.432 245 Q N -0.112 119.409 119.800 -0.466 0.000 2.135 245 Q HA -0.186 4.154 4.340 -0.000 0.000 0.204 245 Q C 2.024 178.016 176.000 -0.014 0.000 0.981 245 Q CA 2.471 58.215 55.803 -0.099 0.000 0.856 245 Q CB -0.357 28.413 28.738 0.054 0.000 0.902 245 Q HN 0.383 nan 8.270 nan 0.000 0.425 246 T N 0.337 114.873 114.554 -0.031 0.000 2.896 246 T HA 0.070 4.419 4.350 -0.000 0.000 0.263 246 T C 1.594 176.289 174.700 -0.008 0.000 1.050 246 T CA 0.759 62.871 62.100 0.020 0.000 1.140 246 T CB -0.081 68.820 68.868 0.055 0.000 0.877 246 T HN 0.213 nan 8.240 nan 0.000 0.457 247 L N 0.715 121.880 121.223 -0.097 0.000 2.141 247 L HA 0.008 4.348 4.340 -0.000 0.000 0.209 247 L C 2.750 179.661 176.870 0.068 0.000 1.094 247 L CA 1.081 55.918 54.840 -0.006 0.000 0.763 247 L CB -0.911 41.069 42.059 -0.131 0.000 0.908 247 L HN 0.340 nan 8.230 nan 0.000 0.437 248 G N 0.543 109.343 108.800 -0.001 0.000 2.637 248 G HA2 -0.269 3.690 3.960 -0.000 0.000 0.215 248 G HA3 -0.269 3.690 3.960 -0.000 0.000 0.215 248 G C 1.018 175.947 174.900 0.049 0.000 1.289 248 G CA 0.753 45.871 45.100 0.030 0.000 0.816 248 G HN 0.464 nan 8.290 nan 0.000 0.580 249 N N 0.469 119.203 118.700 0.057 0.000 2.659 249 N HA -0.017 4.723 4.740 -0.000 0.000 0.194 249 N C 1.585 177.131 175.510 0.060 0.000 1.140 249 N CA -0.007 53.077 53.050 0.057 0.000 0.936 249 N CB -0.041 38.485 38.487 0.065 0.000 0.970 249 N HN 0.260 nan 8.380 nan 0.000 0.449 250 L N -1.380 119.891 121.223 0.081 0.000 2.609 250 L HA 0.232 4.572 4.340 -0.000 0.000 0.230 250 L C 1.266 178.083 176.870 -0.088 0.000 1.087 250 L CA 0.087 54.986 54.840 0.098 0.000 0.874 250 L CB 0.447 42.700 42.059 0.323 0.000 1.114 250 L HN 0.247 nan 8.230 nan 0.000 0.488 251 G N -0.526 108.218 108.800 -0.093 0.000 2.138 251 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.193 251 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.193 251 G C -0.374 174.341 174.900 -0.309 0.000 0.998 251 G CA -0.572 44.407 45.100 -0.201 0.000 0.668 251 G HN 0.169 nan 8.290 nan 0.000 0.516 252 Y N 1.019 121.330 120.300 0.019 0.000 2.330 252 Y HA 0.742 5.292 4.550 -0.000 0.000 0.336 252 Y C 0.751 176.644 175.900 -0.011 0.000 1.036 252 Y CA -0.898 57.209 58.100 0.012 0.000 1.125 252 Y CB 1.099 39.565 38.460 0.010 0.000 1.194 252 Y HN 0.040 nan 8.280 nan 0.000 0.469 253 R N 2.368 122.951 120.500 0.137 0.000 2.437 253 R HA 0.806 5.146 4.340 -0.000 0.000 0.310 253 R C -0.908 175.464 176.300 0.119 0.000 0.955 253 R CA -1.064 55.102 56.100 0.111 0.000 0.851 253 R CB 1.601 31.960 30.300 0.100 0.000 1.161 253 R HN 0.720 nan 8.270 nan 0.000 0.446 254 A N 1.294 124.213 122.820 0.166 0.000 2.355 254 A HA 0.425 4.745 4.320 -0.000 0.000 0.324 254 A C -0.079 177.719 177.584 0.355 0.000 1.117 254 A CA -0.597 51.564 52.037 0.206 0.000 0.785 254 A CB 1.496 20.596 19.000 0.166 0.000 1.254 254 A HN 0.586 nan 8.150 nan 0.000 0.453 255 S N 1.489 117.310 115.700 0.202 0.000 2.457 255 S HA 0.301 4.771 4.470 -0.000 0.000 0.294 255 S C 1.344 175.968 174.600 0.041 0.000 1.201 255 S CA 0.044 58.311 58.200 0.111 0.000 1.112 255 S CB -0.145 63.069 63.200 0.023 0.000 1.018 255 S HN 1.374 nan 8.310 nan 0.000 0.511 256 A N 5.724 128.427 122.820 -0.195 0.000 2.015 256 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 256 A C 2.082 179.332 177.584 -0.556 0.000 1.163 256 A CA 1.540 52.934 52.037 -1.071 0.000 0.646 256 A CB -0.430 17.602 19.000 -1.614 0.000 0.806 256 A HN 0.870 nan 8.150 nan 0.000 0.448 257 K N 0.185 120.415 120.400 -0.283 0.000 1.971 257 K HA -0.218 4.102 4.320 -0.000 0.000 0.221 257 K C 1.952 178.473 176.600 -0.132 0.000 1.050 257 K CA 2.023 58.207 56.287 -0.171 0.000 0.967 257 K CB -0.294 32.147 32.500 -0.099 0.000 0.733 257 K HN 0.377 nan 8.250 nan 0.000 0.445 258 K N 0.550 120.900 120.400 -0.083 0.000 2.113 258 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 258 K C 0.761 177.341 176.600 -0.033 0.000 1.047 258 K CA 0.759 57.019 56.287 -0.044 0.000 0.928 258 K CB -0.430 32.057 32.500 -0.021 0.000 0.716 258 K HN 0.348 nan 8.250 nan 0.000 0.446 259 A N 2.141 124.934 122.820 -0.045 0.000 2.603 259 A HA -0.140 4.179 4.320 -0.000 0.000 0.235 259 A C -0.347 177.221 177.584 -0.026 0.000 1.035 259 A CA 0.731 52.768 52.037 0.000 0.000 0.755 259 A CB 0.004 19.013 19.000 0.015 0.000 0.954 259 A HN 0.290 nan 8.150 nan 0.000 0.511 260 Q N 1.251 121.052 119.800 0.002 0.000 2.363 260 Q HA 0.491 4.831 4.340 -0.000 0.000 0.265 260 Q C -1.489 174.492 176.000 -0.032 0.000 1.032 260 Q CA -0.401 55.401 55.803 -0.002 0.000 0.746 260 Q CB 1.634 30.394 28.738 0.036 0.000 1.237 260 Q HN 0.642 nan 8.270 nan 0.000 0.475 261 I N 1.209 121.718 120.570 -0.101 0.000 2.336 261 I HA 0.157 4.327 4.170 -0.000 0.000 0.292 261 I C 0.047 176.113 176.117 -0.086 0.000 0.991 261 I CA -0.330 60.838 61.300 -0.220 0.000 1.227 261 I CB 1.440 39.054 38.000 -0.644 0.000 1.366 261 I HN 0.739 nan 8.210 nan 0.000 0.466 262 C N 4.853 124.134 119.300 -0.031 0.000 3.268 262 C HA -0.173 4.286 4.460 -0.000 0.000 0.277 262 C C 0.360 175.536 174.990 0.311 0.000 1.259 262 C CA 0.350 59.447 59.018 0.131 0.000 2.353 262 C CB -2.681 25.092 27.740 0.054 0.000 1.482 262 C HN 0.724 nan 8.230 nan 0.000 0.513 263 Q N 0.430 120.365 119.800 0.225 0.000 2.365 263 Q HA 0.322 4.662 4.340 -0.000 0.000 0.269 263 Q C 0.765 176.681 176.000 -0.140 0.000 1.061 263 Q CA -0.852 55.027 55.803 0.128 0.000 0.816 263 Q CB 1.564 30.350 28.738 0.081 0.000 1.325 263 Q HN 0.271 nan 8.270 nan 0.000 0.446 264 K N 0.718 120.870 120.400 -0.412 0.000 2.147 264 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 264 K C 0.415 176.848 176.600 -0.278 0.000 1.049 264 K CA 1.226 57.109 56.287 -0.673 0.000 0.936 264 K CB 0.251 32.340 32.500 -0.684 0.000 0.722 264 K HN 0.558 nan 8.250 nan 0.000 0.446 265 Q N 0.621 120.366 119.800 -0.091 0.000 2.330 265 Q HA 0.379 4.719 4.340 -0.000 0.000 0.269 265 Q C -1.101 174.955 176.000 0.094 0.000 1.022 265 Q CA -0.506 55.320 55.803 0.039 0.000 0.796 265 Q CB 1.753 30.495 28.738 0.006 0.000 1.271 265 Q HN -0.039 nan 8.270 nan 0.000 0.450 266 V N 0.322 120.329 119.914 0.155 0.000 3.182 266 V HA 0.739 4.859 4.120 -0.000 0.000 0.308 266 V C -1.813 174.343 176.094 0.103 0.000 1.240 266 V CA -1.026 61.352 62.300 0.130 0.000 1.063 266 V CB 2.241 34.167 31.823 0.171 0.000 1.076 266 V HN 0.804 nan 8.190 nan 0.000 0.446 267 K N 0.939 121.398 120.400 0.100 0.000 2.471 267 K HA 0.644 4.964 4.320 -0.000 0.000 0.252 267 K C -2.364 174.330 176.600 0.157 0.000 0.938 267 K CA -0.650 55.697 56.287 0.101 0.000 0.796 267 K CB 1.947 34.484 32.500 0.062 0.000 1.161 267 K HN 0.951 nan 8.250 nan 0.000 0.425 268 Y N 5.348 125.641 120.300 -0.012 0.000 2.396 268 Y HA 0.301 4.850 4.550 -0.000 0.000 0.332 268 Y C -0.919 174.964 175.900 -0.029 0.000 1.034 268 Y CA -0.802 57.283 58.100 -0.025 0.000 1.057 268 Y CB 0.955 39.385 38.460 -0.050 0.000 1.220 268 Y HN 0.650 nan 8.280 nan 0.000 0.440 269 L N 6.223 127.162 121.223 -0.475 0.000 3.601 269 L HA -0.180 4.160 4.340 -0.000 0.000 0.469 269 L C 1.230 177.853 176.870 -0.412 0.000 1.294 269 L CA 1.627 56.187 54.840 -0.466 0.000 0.829 269 L CB -1.550 40.152 42.059 -0.595 0.000 1.628 269 L HN 1.224 nan 8.230 nan 0.000 0.868 270 G N -2.368 106.247 108.800 -0.309 0.000 2.480 270 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.246 270 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.246 270 G C 0.161 174.907 174.900 -0.256 0.000 1.073 270 G CA 0.526 45.415 45.100 -0.352 0.000 0.643 270 G HN 0.451 nan 8.290 nan 0.000 0.525 271 Y N 0.715 121.020 120.300 0.007 0.000 2.383 271 Y HA 0.658 5.208 4.550 -0.000 0.000 0.344 271 Y C 0.682 176.609 175.900 0.045 0.000 0.986 271 Y CA -1.434 56.694 58.100 0.046 0.000 1.175 271 Y CB 1.048 39.564 38.460 0.094 0.000 1.152 271 Y HN 0.360 nan 8.280 nan 0.000 0.511 272 L N 5.042 126.382 121.223 0.195 0.000 2.436 272 L HA 0.514 4.853 4.340 -0.000 0.000 0.265 272 L C -1.001 175.924 176.870 0.091 0.000 1.168 272 L CA -0.325 54.585 54.840 0.117 0.000 0.815 272 L CB 0.412 42.523 42.059 0.086 0.000 1.109 272 L HN 0.528 nan 8.230 nan 0.000 0.462 273 L N 4.613 125.874 121.223 0.064 0.000 2.441 273 L HA 0.447 4.787 4.340 -0.000 0.000 0.270 273 L C -0.305 176.639 176.870 0.123 0.000 0.973 273 L CA -0.615 54.248 54.840 0.038 0.000 0.842 273 L CB 1.544 43.523 42.059 -0.133 0.000 1.239 273 L HN 0.635 nan 8.230 nan 0.000 0.406 274 K N 0.754 121.211 120.400 0.095 0.000 2.506 274 K HA 0.268 4.588 4.320 -0.000 0.000 0.237 274 K C 0.955 177.599 176.600 0.073 0.000 1.276 274 K CA 0.124 56.455 56.287 0.073 0.000 0.753 274 K CB 0.451 32.965 32.500 0.023 0.000 1.627 274 K HN 0.381 nan 8.250 nan 0.000 0.397 275 E N -0.726 119.498 120.200 0.040 0.000 3.249 275 E HA 0.254 4.604 4.350 -0.000 0.000 0.184 275 E C 1.572 178.187 176.600 0.026 0.000 1.163 275 E CA 0.756 57.173 56.400 0.028 0.000 1.353 275 E CB -0.792 28.909 29.700 0.002 0.000 1.466 275 E HN 0.230 nan 8.360 nan 0.000 0.502 276 G N 1.455 110.264 108.800 0.016 0.000 2.832 276 G HA2 0.172 4.132 3.960 -0.000 0.000 0.187 276 G HA3 0.172 4.132 3.960 -0.000 0.000 0.187 276 G C -0.169 174.742 174.900 0.017 0.000 1.817 276 G CA 0.517 45.624 45.100 0.012 0.000 0.896 276 G HN 0.182 nan 8.290 nan 0.000 0.453 277 Q N -1.594 118.219 119.800 0.022 0.000 2.960 277 Q HA 0.294 4.634 4.340 -0.000 0.000 0.206 277 Q C -0.507 175.523 176.000 0.049 0.000 0.959 277 Q CA -0.930 54.897 55.803 0.039 0.000 1.181 277 Q CB 0.861 29.624 28.738 0.042 0.000 1.778 277 Q HN 0.582 nan 8.270 nan 0.000 0.567 278 R N 0.000 120.541 120.500 0.069 0.000 2.786 278 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 278 R CA 0.000 56.145 56.100 0.075 0.000 0.921 278 R CB 0.000 30.379 30.300 0.132 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535