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 1icr_1_A DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTPEQAEQIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGNYVFN ERKMLDASHV VVFCAKTAMD DVWLKLVVDQ DATA SEQUENCE EDADGRFATP EAKAANDKGR KFFADMHRKD LHDDAEWMAK QVYLNVGNFL DATA SEQUENCE LGVAALGLDA VPIEGFDAAI LDAEFGLKEK GYTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPQN ITLTEV 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.293 176.300 -0.012 0.000 2.045 2 D CA 0.000 53.994 54.000 -0.010 0.000 0.868 2 D CB 0.000 40.795 40.800 -0.008 0.000 0.688 3 I N 4.203 124.766 120.570 -0.012 0.000 2.614 3 I HA -0.144 4.009 4.170 -0.029 0.000 0.258 3 I C 1.837 177.947 176.117 -0.011 0.000 1.189 3 I CA 0.934 62.226 61.300 -0.014 0.000 1.462 3 I CB 0.057 38.049 38.000 -0.013 0.000 1.092 3 I HN 0.528 nan 8.210 nan 0.000 0.442 4 I N -0.406 120.160 120.570 -0.007 0.000 2.315 4 I HA -0.184 3.968 4.170 -0.029 0.000 0.248 4 I C 2.475 178.589 176.117 -0.005 0.000 1.117 4 I CA 1.062 62.359 61.300 -0.005 0.000 1.404 4 I CB -1.523 36.476 38.000 -0.003 0.000 1.071 4 I HN 0.156 nan 8.210 nan 0.000 0.419 5 S N 0.757 116.453 115.700 -0.006 0.000 2.382 5 S HA -0.100 4.352 4.470 -0.029 0.000 0.228 5 S C 2.273 176.869 174.600 -0.006 0.000 1.027 5 S CA 0.987 59.184 58.200 -0.005 0.000 0.991 5 S CB -0.281 62.916 63.200 -0.006 0.000 0.823 5 S HN 0.240 nan 8.310 nan 0.000 0.469 6 V N 2.053 121.961 119.914 -0.010 0.000 2.295 6 V HA -0.210 3.893 4.120 -0.029 0.000 0.246 6 V C 2.665 178.752 176.094 -0.013 0.000 1.049 6 V CA 1.757 64.049 62.300 -0.014 0.000 1.024 6 V CB -1.225 30.584 31.823 -0.024 0.000 0.648 6 V HN 0.545 nan 8.190 nan 0.000 0.447 7 A N -0.386 122.427 122.820 -0.012 0.000 1.933 7 A HA -0.131 4.172 4.320 -0.029 0.000 0.218 7 A C 2.180 179.763 177.584 -0.002 0.000 1.175 7 A CA 1.719 53.751 52.037 -0.009 0.000 0.628 7 A CB -0.498 18.499 19.000 -0.006 0.000 0.814 7 A HN 0.523 nan 8.150 nan 0.000 0.444 8 L N -1.412 119.811 121.223 -0.001 0.000 2.240 8 L HA -0.062 4.260 4.340 -0.029 0.000 0.211 8 L C 2.200 179.072 176.870 0.002 0.000 1.106 8 L CA 1.157 55.997 54.840 0.001 0.000 0.793 8 L CB -0.178 41.880 42.059 -0.001 0.000 0.927 8 L HN 0.319 nan 8.230 nan 0.000 0.446 9 K N 0.089 120.491 120.400 0.003 0.000 2.352 9 K HA 0.052 4.354 4.320 -0.029 0.000 0.194 9 K C 0.643 177.265 176.600 0.036 0.000 1.038 9 K CA -0.213 56.079 56.287 0.008 0.000 1.023 9 K CB 0.259 32.761 32.500 0.005 0.000 0.840 9 K HN 0.299 nan 8.250 nan 0.000 0.519 10 R N 1.890 122.408 120.500 0.030 0.000 2.738 10 R HA 0.102 4.424 4.340 -0.029 0.000 0.268 10 R C -0.033 176.320 176.300 0.087 0.000 1.062 10 R CA -0.160 55.962 56.100 0.036 0.000 1.158 10 R CB 0.181 30.468 30.300 -0.022 0.000 1.046 10 R HN 0.083 nan 8.270 nan 0.000 0.493 11 H N -1.750 117.269 119.070 -0.085 0.000 3.014 11 H HA 0.246 4.784 4.556 -0.029 0.000 0.337 11 H C -1.571 173.698 175.328 -0.100 0.000 1.320 11 H CA -1.022 54.969 56.048 -0.095 0.000 1.128 11 H CB 1.199 30.881 29.762 -0.133 0.000 1.862 11 H HN 0.574 nan 8.280 nan 0.000 0.536 12 S N 1.620 117.228 115.700 -0.153 0.000 2.430 12 S HA 0.155 4.608 4.470 -0.029 0.000 0.282 12 S C -0.079 174.351 174.600 -0.283 0.000 1.186 12 S CA -0.213 57.874 58.200 -0.188 0.000 1.060 12 S CB -0.038 63.137 63.200 -0.041 0.000 0.966 12 S HN 0.511 nan 8.310 nan 0.000 0.501 13 T N 5.051 119.325 114.554 -0.466 0.000 2.834 13 T HA 0.108 4.440 4.350 -0.029 0.000 0.298 13 T C 1.186 175.690 174.700 -0.328 0.000 0.966 13 T CA -0.328 61.465 62.100 -0.511 0.000 1.141 13 T CB 0.445 68.806 68.868 -0.844 0.000 0.905 13 T HN 0.395 nan 8.240 nan 0.000 0.535 14 K N 1.268 121.478 120.400 -0.318 0.000 2.361 14 K HA 0.396 4.699 4.320 -0.029 0.000 0.194 14 K C 0.455 176.979 176.600 -0.127 0.000 1.032 14 K CA 0.070 56.229 56.287 -0.213 0.000 1.048 14 K CB 0.743 32.953 32.500 -0.483 0.000 0.842 14 K HN 0.643 nan 8.250 nan 0.000 0.526 15 A N 0.814 123.502 122.820 -0.219 0.000 2.513 15 A HA 0.650 4.953 4.320 -0.029 0.000 0.296 15 A C -1.430 176.041 177.584 -0.188 0.000 1.052 15 A CA -0.718 51.272 52.037 -0.078 0.000 0.714 15 A CB 0.682 19.673 19.000 -0.014 0.000 1.279 15 A HN 0.012 nan 8.150 nan 0.000 0.397 16 F N 0.895 120.867 119.950 0.036 0.000 2.523 16 F HA 0.500 5.008 4.527 -0.031 0.000 0.329 16 F C 0.384 176.205 175.800 0.035 0.000 1.061 16 F CA -0.367 57.661 58.000 0.046 0.000 0.967 16 F CB 1.677 40.694 39.000 0.029 0.000 1.218 16 F HN 0.556 nan 8.300 nan 0.000 0.480 17 D N 1.480 122.017 120.400 0.228 0.000 2.428 17 D HA 0.317 4.940 4.640 -0.029 0.000 0.221 17 D C 0.719 177.105 176.300 0.145 0.000 1.123 17 D CA -0.061 54.016 54.000 0.128 0.000 0.869 17 D CB 1.543 42.382 40.800 0.064 0.000 1.032 17 D HN 0.629 nan 8.370 nan 0.000 0.506 18 A N 2.961 125.845 122.820 0.107 0.000 2.125 18 A HA -0.152 4.150 4.320 -0.029 0.000 0.219 18 A C 1.978 179.597 177.584 0.058 0.000 1.156 18 A CA 1.648 53.730 52.037 0.073 0.000 0.671 18 A CB -0.287 18.740 19.000 0.044 0.000 0.794 18 A HN 0.569 nan 8.150 nan 0.000 0.459 19 S N -0.899 114.833 115.700 0.052 0.000 2.527 19 S HA 0.091 4.543 4.470 -0.029 0.000 0.222 19 S C 0.683 175.311 174.600 0.046 0.000 0.985 19 S CA 0.117 58.339 58.200 0.036 0.000 0.921 19 S CB -0.137 63.074 63.200 0.018 0.000 0.772 19 S HN 0.476 nan 8.310 nan 0.000 0.529 20 K N 2.484 122.933 120.400 0.081 0.000 2.244 20 K HA 0.288 4.590 4.320 -0.029 0.000 0.263 20 K C -0.455 176.277 176.600 0.220 0.000 1.103 20 K CA -0.383 55.973 56.287 0.115 0.000 0.966 20 K CB 0.574 33.136 32.500 0.103 0.000 1.429 20 K HN 0.144 nan 8.250 nan 0.000 0.434 21 K N 1.866 122.356 120.400 0.150 0.000 2.126 21 K HA 0.246 4.549 4.320 -0.029 0.000 0.257 21 K C 0.314 177.014 176.600 0.166 0.000 1.007 21 K CA -0.879 55.500 56.287 0.154 0.000 0.928 21 K CB 0.848 33.413 32.500 0.108 0.000 1.013 21 K HN 0.181 nan 8.250 nan 0.000 0.473 22 L N 1.222 122.519 121.223 0.123 0.000 2.452 22 L HA 0.051 4.374 4.340 -0.029 0.000 0.267 22 L C 1.176 178.063 176.870 0.029 0.000 1.188 22 L CA 0.490 55.338 54.840 0.013 0.000 0.821 22 L CB 0.223 42.147 42.059 -0.225 0.000 1.102 22 L HN 0.779 nan 8.230 nan 0.000 0.470 23 T N -0.319 114.240 114.554 0.009 0.000 2.788 23 T HA 0.259 4.591 4.350 -0.029 0.000 0.287 23 T C -1.852 172.840 174.700 -0.014 0.000 1.007 23 T CA -1.376 60.728 62.100 0.007 0.000 1.005 23 T CB 0.656 69.525 68.868 0.002 0.000 1.012 23 T HN 0.435 nan 8.240 nan 0.000 0.530 24 P HA -0.067 nan 4.420 nan 0.000 0.215 24 P C 1.519 178.802 177.300 -0.027 0.000 1.153 24 P CA 0.878 63.975 63.100 -0.005 0.000 0.853 24 P CB 0.090 31.791 31.700 0.002 0.000 0.788 25 E N -0.253 119.929 120.200 -0.030 0.000 2.072 25 E HA -0.191 4.141 4.350 -0.029 0.000 0.191 25 E C 2.098 178.661 176.600 -0.062 0.000 0.985 25 E CA 1.433 57.809 56.400 -0.039 0.000 0.801 25 E CB -0.695 28.985 29.700 -0.033 0.000 0.750 25 E HN 0.263 nan 8.360 nan 0.000 0.452 26 Q N -0.542 119.213 119.800 -0.075 0.000 2.124 26 Q HA -0.123 4.199 4.340 -0.029 0.000 0.202 26 Q C 2.161 178.060 176.000 -0.168 0.000 0.977 26 Q CA 1.381 57.116 55.803 -0.113 0.000 0.850 26 Q CB -0.223 28.448 28.738 -0.111 0.000 0.901 26 Q HN 0.346 nan 8.270 nan 0.000 0.429 27 A N 1.117 123.821 122.820 -0.193 0.000 1.940 27 A HA -0.210 4.092 4.320 -0.029 0.000 0.219 27 A C 1.921 179.425 177.584 -0.133 0.000 1.176 27 A CA 1.326 53.208 52.037 -0.258 0.000 0.631 27 A CB -0.233 18.678 19.000 -0.148 0.000 0.814 27 A HN 0.191 nan 8.150 nan 0.000 0.446 28 E N -0.212 119.938 120.200 -0.083 0.000 2.112 28 E HA -0.139 4.194 4.350 -0.029 0.000 0.190 28 E C 2.190 178.754 176.600 -0.060 0.000 0.979 28 E CA 1.020 57.387 56.400 -0.056 0.000 0.814 28 E CB -0.363 29.315 29.700 -0.036 0.000 0.762 28 E HN 0.781 nan 8.360 nan 0.000 0.460 29 Q N 0.447 120.203 119.800 -0.074 0.000 2.124 29 Q HA -0.120 4.203 4.340 -0.029 0.000 0.202 29 Q C 2.457 178.416 176.000 -0.068 0.000 0.977 29 Q CA 1.490 57.249 55.803 -0.072 0.000 0.850 29 Q CB -0.354 28.333 28.738 -0.086 0.000 0.901 29 Q HN 0.433 nan 8.270 nan 0.000 0.429 30 I N -1.740 118.782 120.570 -0.080 0.000 2.394 30 I HA -0.195 3.957 4.170 -0.029 0.000 0.251 30 I C 1.771 177.900 176.117 0.020 0.000 1.136 30 I CA 1.272 62.575 61.300 0.004 0.000 1.425 30 I CB -0.229 37.788 38.000 0.028 0.000 1.079 30 I HN -0.033 nan 8.210 nan 0.000 0.425 31 K N 1.027 121.381 120.400 -0.077 0.000 2.097 31 K HA -0.057 4.245 4.320 -0.029 0.000 0.205 31 K C 2.123 178.654 176.600 -0.115 0.000 1.050 31 K CA 1.859 58.054 56.287 -0.153 0.000 0.938 31 K CB -0.269 32.163 32.500 -0.115 0.000 0.718 31 K HN 0.371 nan 8.250 nan 0.000 0.442 32 T N 2.114 116.653 114.554 -0.024 0.000 2.746 32 T HA -0.083 4.249 4.350 -0.029 0.000 0.267 32 T C 1.870 176.632 174.700 0.104 0.000 1.039 32 T CA 0.934 63.082 62.100 0.081 0.000 1.142 32 T CB -0.129 68.762 68.868 0.038 0.000 0.866 32 T HN 0.103 nan 8.240 nan 0.000 0.444 33 L N 0.391 121.633 121.223 0.032 0.000 2.017 33 L HA -0.070 4.252 4.340 -0.029 0.000 0.208 33 L C 2.466 179.317 176.870 -0.032 0.000 1.073 33 L CA 1.174 56.049 54.840 0.058 0.000 0.745 33 L CB -0.597 41.521 42.059 0.100 0.000 0.894 33 L HN 0.264 nan 8.230 nan 0.000 0.432 34 L N -0.720 120.347 121.223 -0.260 0.000 2.012 34 L HA -0.280 4.042 4.340 -0.029 0.000 0.210 34 L C 2.718 179.206 176.870 -0.638 0.000 1.073 34 L CA 1.509 55.856 54.840 -0.822 0.000 0.748 34 L CB -0.593 40.505 42.059 -1.601 0.000 0.891 34 L HN 0.385 nan 8.230 nan 0.000 0.431 35 Q N -0.370 119.233 119.800 -0.330 0.000 2.084 35 Q HA -0.218 4.104 4.340 -0.029 0.000 0.202 35 Q C 1.746 177.680 176.000 -0.111 0.000 0.978 35 Q CA 1.756 57.481 55.803 -0.131 0.000 0.844 35 Q CB -0.070 28.593 28.738 -0.125 0.000 0.898 35 Q HN 0.506 nan 8.270 nan 0.000 0.426 36 Y N 0.430 120.748 120.300 0.029 0.000 2.471 36 Y HA 0.170 4.702 4.550 -0.029 0.000 0.286 36 Y C 0.778 176.745 175.900 0.110 0.000 1.188 36 Y CA -0.054 58.094 58.100 0.080 0.000 1.286 36 Y CB 0.446 38.927 38.460 0.035 0.000 1.072 36 Y HN -0.005 nan 8.280 nan 0.000 0.517 37 S N 2.424 118.232 115.700 0.180 0.000 2.572 37 S HA 0.136 4.588 4.470 -0.029 0.000 0.279 37 S C -2.052 172.756 174.600 0.346 0.000 1.341 37 S CA -1.376 56.938 58.200 0.191 0.000 1.043 37 S CB 0.407 63.629 63.200 0.037 0.000 0.887 37 S HN 0.091 nan 8.310 nan 0.000 0.516 38 P HA 0.380 nan 4.420 nan 0.000 0.276 38 P C -1.189 176.294 177.300 0.306 0.000 1.261 38 P CA -0.479 62.770 63.100 0.249 0.000 0.800 38 P CB 1.004 32.801 31.700 0.163 0.000 1.066 39 S N -1.992 113.806 115.700 0.163 0.000 2.552 39 S HA 0.272 4.724 4.470 -0.029 0.000 0.272 39 S C -0.601 173.995 174.600 -0.007 0.000 1.150 39 S CA -0.856 57.375 58.200 0.052 0.000 0.849 39 S CB 0.642 63.738 63.200 -0.174 0.000 1.113 39 S HN 0.424 nan 8.310 nan 0.000 0.458 40 S N 2.080 117.754 115.700 -0.043 0.000 2.546 40 S HA 0.344 4.796 4.470 -0.029 0.000 0.290 40 S C 1.346 175.994 174.600 0.080 0.000 1.262 40 S CA 1.215 59.450 58.200 0.058 0.000 1.083 40 S CB -1.106 62.211 63.200 0.195 0.000 0.859 40 S HN 2.469 nan 8.310 nan 0.000 0.495 41 T N 1.981 116.605 114.554 0.117 0.000 5.060 41 T HA -0.322 4.010 4.350 -0.029 0.000 0.309 41 T C 0.341 175.094 174.700 0.088 0.000 1.248 41 T CA 1.573 63.759 62.100 0.143 0.000 2.322 41 T CB -2.745 66.282 68.868 0.266 0.000 1.982 41 T HN 1.336 nan 8.240 nan 0.000 0.955 42 N N -0.237 118.481 118.700 0.030 0.000 2.725 42 N HA -0.242 4.480 4.740 -0.029 0.000 0.249 42 N C 1.066 176.533 175.510 -0.073 0.000 1.103 42 N CA 1.984 55.026 53.050 -0.013 0.000 0.707 42 N CB -1.477 37.023 38.487 0.022 0.000 1.043 42 N HN 1.244 nan 8.380 nan 0.000 0.553 43 S N -0.860 114.772 115.700 -0.112 0.000 2.419 43 S HA -0.178 4.275 4.470 -0.029 0.000 0.233 43 S C 0.730 175.212 174.600 -0.197 0.000 1.016 43 S CA 1.144 59.281 58.200 -0.106 0.000 0.974 43 S CB -0.276 62.804 63.200 -0.200 0.000 0.786 43 S HN 0.542 nan 8.310 nan 0.000 0.492 44 Q N 1.465 120.895 119.800 -0.616 0.000 2.406 44 Q HA -0.117 4.206 4.340 -0.029 0.000 0.339 44 Q C -2.212 173.211 176.000 -0.962 0.000 1.337 44 Q CA 0.486 55.477 55.803 -1.352 0.000 0.985 44 Q CB -1.525 26.844 28.738 -0.616 0.000 1.216 44 Q HN 0.596 nan 8.270 nan 0.000 0.415 45 P HA 0.008 nan 4.420 nan 0.000 0.228 45 P C -0.970 176.159 177.300 -0.285 0.000 1.748 45 P CA 0.342 63.134 63.100 -0.514 0.000 0.909 45 P CB -0.721 30.700 31.700 -0.464 0.000 1.882 46 W N -0.388 120.842 121.300 -0.118 0.000 3.047 46 W HA 0.701 5.342 4.660 -0.030 0.000 0.341 46 W C -1.690 174.529 176.519 -0.499 0.000 1.225 46 W CA -1.455 55.717 57.345 -0.289 0.000 1.150 46 W CB 0.218 29.439 29.460 -0.399 0.000 1.470 46 W HN -0.004 nan 8.180 nan 0.000 0.578 47 H N -0.084 118.608 119.070 -0.630 0.000 2.930 47 H HA 0.691 5.229 4.556 -0.030 0.000 0.371 47 H C -1.875 172.818 175.328 -1.058 0.000 1.169 47 H CA -1.232 54.265 56.048 -0.918 0.000 1.157 47 H CB 1.553 30.543 29.762 -1.287 0.000 1.789 47 H HN 0.300 nan 8.280 nan 0.000 0.547 48 F N 3.685 123.140 119.950 -0.826 0.000 2.551 48 F HA 0.492 5.001 4.527 -0.030 0.000 0.316 48 F C -0.496 174.947 175.800 -0.595 0.000 1.089 48 F CA -0.812 56.769 58.000 -0.698 0.000 0.915 48 F CB 1.438 39.975 39.000 -0.771 0.000 1.186 48 F HN 0.270 nan 8.300 nan 0.000 0.456 49 I N 3.285 123.661 120.570 -0.322 0.000 2.362 49 I HA 0.437 4.590 4.170 -0.029 0.000 0.289 49 I C -1.036 174.895 176.117 -0.309 0.000 0.994 49 I CA -0.894 60.210 61.300 -0.327 0.000 1.158 49 I CB 1.730 39.416 38.000 -0.522 0.000 1.315 49 I HN 0.250 nan 8.210 nan 0.000 0.451 50 V N 6.174 125.952 119.914 -0.227 0.000 2.313 50 V HA 0.512 4.614 4.120 -0.029 0.000 0.278 50 V C 0.366 176.379 176.094 -0.135 0.000 1.017 50 V CA -0.553 61.639 62.300 -0.180 0.000 0.823 50 V CB 1.293 33.037 31.823 -0.131 0.000 1.010 50 V HN 0.804 nan 8.190 nan 0.000 0.443 51 A N 3.660 126.390 122.820 -0.150 0.000 2.260 51 A HA 0.658 4.960 4.320 -0.029 0.000 0.308 51 A C 0.833 178.287 177.584 -0.217 0.000 1.254 51 A CA 0.167 52.125 52.037 -0.133 0.000 0.874 51 A CB 0.861 19.803 19.000 -0.096 0.000 1.153 51 A HN 1.037 nan 8.150 nan 0.000 0.527 52 S N 0.773 116.315 115.700 -0.263 0.000 2.687 52 S HA 0.144 4.596 4.470 -0.029 0.000 0.247 52 S C 0.720 175.161 174.600 -0.265 0.000 1.050 52 S CA 0.554 58.475 58.200 -0.464 0.000 1.063 52 S CB -0.441 62.336 63.200 -0.704 0.000 1.039 52 S HN 1.080 nan 8.310 nan 0.000 0.580 53 T N -0.300 114.164 114.554 -0.150 0.000 2.927 53 T HA 0.514 4.846 4.350 -0.029 0.000 0.281 53 T C 0.723 175.380 174.700 -0.071 0.000 0.998 53 T CA -0.587 61.458 62.100 -0.092 0.000 1.019 53 T CB 1.256 70.091 68.868 -0.055 0.000 1.061 53 T HN -0.113 nan 8.240 nan 0.000 0.518 54 E N 0.568 120.737 120.200 -0.051 0.000 2.077 54 E HA -0.165 4.167 4.350 -0.029 0.000 0.193 54 E C 1.867 178.451 176.600 -0.026 0.000 0.989 54 E CA 1.438 57.815 56.400 -0.038 0.000 0.800 54 E CB -0.217 29.467 29.700 -0.028 0.000 0.746 54 E HN 0.952 nan 8.360 nan 0.000 0.452 55 E N 0.272 120.459 120.200 -0.022 0.000 2.077 55 E HA -0.132 4.201 4.350 -0.029 0.000 0.193 55 E C 2.125 178.724 176.600 -0.002 0.000 0.989 55 E CA 1.193 57.584 56.400 -0.015 0.000 0.800 55 E CB -0.253 29.437 29.700 -0.017 0.000 0.746 55 E HN 0.218 nan 8.360 nan 0.000 0.452 56 G N 1.118 109.921 108.800 0.006 0.000 2.421 56 G HA2 -0.265 3.678 3.960 -0.029 0.000 0.216 56 G HA3 -0.265 3.678 3.960 -0.029 0.000 0.216 56 G C 1.563 176.501 174.900 0.065 0.000 1.171 56 G CA 0.869 46.001 45.100 0.054 0.000 0.775 56 G HN 0.189 nan 8.290 nan 0.000 0.543 57 K N 0.496 120.895 120.400 -0.002 0.000 2.148 57 K HA 0.121 4.423 4.320 -0.029 0.000 0.204 57 K C 2.894 179.501 176.600 0.012 0.000 1.050 57 K CA 0.775 57.053 56.287 -0.015 0.000 0.942 57 K CB -0.131 32.332 32.500 -0.061 0.000 0.724 57 K HN 0.272 nan 8.250 nan 0.000 0.446 58 A N 1.622 124.448 122.820 0.009 0.000 1.930 58 A HA -0.157 4.145 4.320 -0.029 0.000 0.217 58 A C 2.009 179.608 177.584 0.025 0.000 1.175 58 A CA 1.154 53.197 52.037 0.011 0.000 0.627 58 A CB -0.303 18.695 19.000 -0.002 0.000 0.815 58 A HN 0.198 nan 8.150 nan 0.000 0.443 59 R N -0.679 119.840 120.500 0.033 0.000 2.081 59 R HA -0.077 4.246 4.340 -0.029 0.000 0.235 59 R C 1.988 178.375 176.300 0.145 0.000 1.131 59 R CA 1.479 57.582 56.100 0.005 0.000 0.960 59 R CB -0.511 29.719 30.300 -0.116 0.000 0.856 59 R HN 0.400 nan 8.270 nan 0.000 0.436 60 V N 0.943 120.997 119.914 0.232 0.000 2.358 60 V HA -0.162 3.941 4.120 -0.029 0.000 0.246 60 V C 2.317 178.471 176.094 0.099 0.000 1.047 60 V CA 1.785 64.205 62.300 0.200 0.000 1.035 60 V CB -0.611 31.240 31.823 0.047 0.000 0.658 60 V HN 0.377 nan 8.190 nan 0.000 0.452 61 A N -0.455 122.404 122.820 0.065 0.000 2.178 61 A HA -0.193 4.109 4.320 -0.029 0.000 0.218 61 A C 2.195 179.830 177.584 0.086 0.000 1.157 61 A CA 1.364 53.437 52.037 0.060 0.000 0.689 61 A CB -0.481 18.542 19.000 0.038 0.000 0.787 61 A HN 0.557 nan 8.150 nan 0.000 0.465 62 K N 0.413 120.867 120.400 0.089 0.000 2.209 62 K HA -0.125 4.178 4.320 -0.029 0.000 0.204 62 K C 2.145 178.826 176.600 0.134 0.000 1.048 62 K CA 1.466 57.807 56.287 0.090 0.000 0.940 62 K CB -0.161 32.379 32.500 0.066 0.000 0.729 62 K HN 0.694 nan 8.250 nan 0.000 0.451 63 S N 0.495 116.296 115.700 0.169 0.000 2.481 63 S HA 0.009 4.461 4.470 -0.029 0.000 0.231 63 S C 1.344 176.111 174.600 0.277 0.000 0.996 63 S CA 0.445 58.790 58.200 0.242 0.000 0.942 63 S CB 0.049 63.440 63.200 0.318 0.000 0.768 63 S HN 0.197 nan 8.310 nan 0.000 0.520 64 A N 1.293 124.249 122.820 0.227 0.000 3.118 64 A HA 0.767 5.069 4.320 -0.029 0.000 0.256 64 A C 0.559 178.292 177.584 0.248 0.000 1.667 64 A CA -0.119 52.078 52.037 0.266 0.000 1.338 64 A CB -1.078 18.038 19.000 0.194 0.000 1.127 64 A HN 0.733 nan 8.150 nan 0.000 0.634 65 A N -0.572 122.413 122.820 0.276 0.000 2.309 65 A HA 0.892 5.195 4.320 -0.029 0.000 0.317 65 A C 1.165 178.821 177.584 0.120 0.000 1.134 65 A CA 0.118 52.261 52.037 0.176 0.000 0.866 65 A CB 0.219 19.303 19.000 0.139 0.000 1.329 65 A HN 2.195 nan 8.150 nan 0.000 0.477 66 G N 0.774 109.597 108.800 0.038 0.000 2.629 66 G HA2 -0.352 3.591 3.960 -0.029 0.000 0.313 66 G HA3 -0.352 3.591 3.960 -0.029 0.000 0.313 66 G C 0.705 175.531 174.900 -0.122 0.000 1.217 66 G CA 0.661 45.730 45.100 -0.053 0.000 0.994 66 G HN 0.877 nan 8.290 nan 0.000 0.549 67 N N 0.432 118.928 118.700 -0.340 0.000 2.573 67 N HA -0.012 4.710 4.740 -0.029 0.000 0.187 67 N C 1.328 176.659 175.510 -0.298 0.000 1.107 67 N CA 1.462 54.287 53.050 -0.375 0.000 0.918 67 N CB -0.130 38.037 38.487 -0.534 0.000 0.966 67 N HN 0.577 nan 8.380 nan 0.000 0.448 68 Y N -0.305 120.062 120.300 0.111 0.000 2.524 68 Y HA 0.134 4.699 4.550 0.025 0.000 0.266 68 Y C 1.980 177.987 175.900 0.179 0.000 1.180 68 Y CA -0.626 57.566 58.100 0.154 0.000 1.244 68 Y CB -0.632 37.921 38.460 0.155 0.000 1.125 68 Y HN -0.147 nan 8.280 nan 0.000 0.524 69 V N -2.871 117.188 119.914 0.241 0.000 2.568 69 V HA -0.303 3.799 4.120 -0.029 0.000 0.253 69 V C 1.966 178.192 176.094 0.220 0.000 1.072 69 V CA 1.572 63.989 62.300 0.196 0.000 1.084 69 V CB -1.072 30.831 31.823 0.132 0.000 0.676 69 V HN 0.326 nan 8.190 nan 0.000 0.469 70 F N 2.125 122.157 119.950 0.137 0.000 2.494 70 F HA 0.028 4.532 4.527 -0.039 0.000 0.298 70 F C 1.917 177.808 175.800 0.152 0.000 1.106 70 F CA 1.329 59.411 58.000 0.136 0.000 1.452 70 F CB -0.158 38.924 39.000 0.136 0.000 1.085 70 F HN 0.240 nan 8.300 nan 0.000 0.569 71 N N -0.125 118.761 118.700 0.310 0.000 2.236 71 N HA -0.052 4.670 4.740 -0.029 0.000 0.196 71 N C 1.692 177.283 175.510 0.134 0.000 1.114 71 N CA 0.182 53.372 53.050 0.234 0.000 0.859 71 N CB -0.130 38.520 38.487 0.271 0.000 0.982 71 N HN 0.473 nan 8.380 nan 0.000 0.493 72 E N 1.538 121.803 120.200 0.108 0.000 2.077 72 E HA -0.127 4.206 4.350 -0.029 0.000 0.193 72 E C 1.449 178.072 176.600 0.039 0.000 0.989 72 E CA 0.868 57.312 56.400 0.072 0.000 0.800 72 E CB 0.261 30.001 29.700 0.066 0.000 0.746 72 E HN 0.161 nan 8.360 nan 0.000 0.452 73 R N 0.562 121.073 120.500 0.018 0.000 2.096 73 R HA -0.118 4.204 4.340 -0.029 0.000 0.235 73 R C 2.339 178.676 176.300 0.061 0.000 1.127 73 R CA 1.165 57.278 56.100 0.022 0.000 0.968 73 R CB -0.277 30.018 30.300 -0.008 0.000 0.861 73 R HN 0.181 nan 8.270 nan 0.000 0.440 74 K N 0.168 120.625 120.400 0.095 0.000 2.057 74 K HA -0.075 4.227 4.320 -0.029 0.000 0.207 74 K C 2.183 178.762 176.600 -0.036 0.000 1.049 74 K CA 1.563 57.949 56.287 0.165 0.000 0.931 74 K CB -0.115 32.520 32.500 0.226 0.000 0.714 74 K HN 0.126 nan 8.250 nan 0.000 0.440 75 M N 0.031 119.615 119.600 -0.026 0.000 2.319 75 M HA -0.105 4.357 4.480 -0.029 0.000 0.265 75 M C 1.545 177.792 176.300 -0.088 0.000 1.068 75 M CA 0.918 56.169 55.300 -0.080 0.000 1.118 75 M CB 0.021 32.599 32.600 -0.036 0.000 1.395 75 M HN 0.063 nan 8.290 nan 0.000 0.435 76 L N -0.137 121.057 121.223 -0.048 0.000 2.253 76 L HA -0.031 4.292 4.340 -0.029 0.000 0.205 76 L C 1.622 178.462 176.870 -0.049 0.000 1.078 76 L CA 1.650 56.466 54.840 -0.040 0.000 0.805 76 L CB -0.496 41.558 42.059 -0.008 0.000 0.963 76 L HN 0.140 nan 8.230 nan 0.000 0.459 77 D N -0.330 120.050 120.400 -0.034 0.000 2.305 77 D HA 0.122 4.745 4.640 -0.029 0.000 0.206 77 D C 1.047 177.312 176.300 -0.058 0.000 0.974 77 D CA 0.471 54.474 54.000 0.005 0.000 0.871 77 D CB 0.109 40.974 40.800 0.110 0.000 0.947 77 D HN 0.194 nan 8.370 nan 0.000 0.516 78 A N 0.503 123.129 122.820 -0.323 0.000 2.425 78 A HA 0.211 4.514 4.320 -0.029 0.000 0.242 78 A C 1.668 179.108 177.584 -0.239 0.000 1.077 78 A CA 0.169 51.856 52.037 -0.583 0.000 0.781 78 A CB 0.762 19.040 19.000 -1.204 0.000 1.020 78 A HN 0.049 nan 8.150 nan 0.000 0.494 79 S N 0.460 116.094 115.700 -0.110 0.000 2.348 79 S HA -0.101 4.352 4.470 -0.029 0.000 0.221 79 S C 0.614 175.206 174.600 -0.013 0.000 1.033 79 S CA 1.613 59.830 58.200 0.029 0.000 1.010 79 S CB -0.416 62.890 63.200 0.177 0.000 0.891 79 S HN 0.810 nan 8.310 nan 0.000 0.442 80 H N -1.216 117.762 119.070 -0.153 0.000 2.637 80 H HA 0.663 5.201 4.556 -0.029 0.000 0.363 80 H C -1.243 173.983 175.328 -0.170 0.000 1.131 80 H CA -0.528 55.440 56.048 -0.133 0.000 1.183 80 H CB 1.926 31.632 29.762 -0.094 0.000 1.637 80 H HN 0.042 nan 8.280 nan 0.000 0.531 81 V N 3.546 123.409 119.914 -0.084 0.000 2.483 81 V HA 0.312 4.415 4.120 -0.029 0.000 0.297 81 V C -0.574 175.426 176.094 -0.157 0.000 1.027 81 V CA -0.789 61.433 62.300 -0.131 0.000 0.855 81 V CB 1.785 33.511 31.823 -0.162 0.000 0.995 81 V HN 0.502 nan 8.190 nan 0.000 0.424 82 V N 5.615 125.427 119.914 -0.170 0.000 2.394 82 V HA 0.442 4.544 4.120 -0.029 0.000 0.282 82 V C -0.076 175.831 176.094 -0.311 0.000 1.031 82 V CA -0.599 61.506 62.300 -0.324 0.000 0.881 82 V CB 1.856 33.348 31.823 -0.551 0.000 0.982 82 V HN 0.607 nan 8.190 nan 0.000 0.451 83 V N 5.677 125.368 119.914 -0.373 0.000 2.350 83 V HA 0.419 4.521 4.120 -0.029 0.000 0.276 83 V C -0.364 175.559 176.094 -0.285 0.000 1.028 83 V CA -0.390 61.726 62.300 -0.307 0.000 0.860 83 V CB 0.922 32.520 31.823 -0.374 0.000 0.990 83 V HN 0.651 nan 8.190 nan 0.000 0.453 84 F N 3.646 123.464 119.950 -0.220 0.000 2.424 84 F HA 0.451 4.959 4.527 -0.032 0.000 0.356 84 F C 0.618 176.341 175.800 -0.128 0.000 1.110 84 F CA -0.129 57.780 58.000 -0.153 0.000 1.161 84 F CB 0.789 39.679 39.000 -0.182 0.000 1.115 84 F HN 0.412 nan 8.300 nan 0.000 0.507 85 C N 2.677 121.955 119.300 -0.038 0.000 2.561 85 C HA 0.905 5.348 4.460 -0.029 0.000 0.319 85 C C 0.174 175.209 174.990 0.075 0.000 1.198 85 C CA -0.948 58.080 59.018 0.017 0.000 1.665 85 C CB 0.906 28.618 27.740 -0.046 0.000 2.258 85 C HN 0.911 nan 8.230 nan 0.000 0.493 86 A N 1.923 124.827 122.820 0.140 0.000 2.337 86 A HA 0.697 4.999 4.320 -0.029 0.000 0.331 86 A C -0.484 177.163 177.584 0.104 0.000 1.137 86 A CA -0.580 51.531 52.037 0.122 0.000 0.807 86 A CB 0.576 19.633 19.000 0.095 0.000 1.250 86 A HN 0.888 nan 8.150 nan 0.000 0.468 87 K N 0.304 120.673 120.400 -0.051 0.000 2.355 87 K HA 0.195 4.498 4.320 -0.029 0.000 0.270 87 K C 1.142 177.616 176.600 -0.209 0.000 1.003 87 K CA 0.718 56.815 56.287 -0.316 0.000 0.957 87 K CB 0.536 32.706 32.500 -0.550 0.000 0.939 87 K HN 0.829 nan 8.250 nan 0.000 0.482 88 T N -1.506 112.903 114.554 -0.241 0.000 3.067 88 T HA 0.226 4.558 4.350 -0.029 0.000 0.257 88 T C 0.383 175.020 174.700 -0.105 0.000 1.105 88 T CA -0.050 61.974 62.100 -0.128 0.000 1.104 88 T CB 0.267 69.068 68.868 -0.111 0.000 0.925 88 T HN 0.536 nan 8.240 nan 0.000 0.498 89 A N 0.759 123.487 122.820 -0.153 0.000 2.566 89 A HA 0.705 5.008 4.320 -0.029 0.000 0.297 89 A C -1.120 176.395 177.584 -0.115 0.000 1.059 89 A CA -0.997 50.987 52.037 -0.089 0.000 0.691 89 A CB 1.300 20.262 19.000 -0.064 0.000 1.282 89 A HN 0.235 nan 8.150 nan 0.000 0.401 90 M N 3.352 122.935 119.600 -0.028 0.000 2.108 90 M HA 0.412 4.874 4.480 -0.029 0.000 0.354 90 M C -0.624 175.702 176.300 0.043 0.000 1.229 90 M CA -0.632 54.671 55.300 0.004 0.000 1.081 90 M CB 0.164 32.843 32.600 0.131 0.000 1.606 90 M HN 0.729 nan 8.290 nan 0.000 0.467 91 D N 2.519 122.956 120.400 0.061 0.000 2.374 91 D HA 0.285 4.907 4.640 -0.029 0.000 0.239 91 D C -0.584 175.796 176.300 0.134 0.000 0.991 91 D CA -0.539 53.509 54.000 0.081 0.000 0.960 91 D CB 0.956 41.788 40.800 0.054 0.000 1.284 91 D HN 0.449 nan 8.370 nan 0.000 0.512 92 D N 0.342 120.801 120.400 0.097 0.000 2.178 92 D HA -0.094 4.528 4.640 -0.029 0.000 0.201 92 D C 2.125 178.486 176.300 0.101 0.000 0.980 92 D CA 0.677 54.733 54.000 0.093 0.000 0.842 92 D CB 0.079 40.914 40.800 0.058 0.000 0.948 92 D HN 0.199 nan 8.370 nan 0.000 0.472 93 V N 0.535 120.514 119.914 0.109 0.000 2.343 93 V HA -0.204 3.898 4.120 -0.029 0.000 0.247 93 V C 2.159 178.333 176.094 0.132 0.000 1.051 93 V CA 1.246 63.608 62.300 0.103 0.000 1.036 93 V CB -0.398 31.490 31.823 0.107 0.000 0.654 93 V HN 0.414 nan 8.190 nan 0.000 0.451 94 W N 0.189 121.489 121.300 0.001 0.000 2.381 94 W HA -0.101 4.543 4.660 -0.027 0.000 0.301 94 W C 2.132 178.654 176.519 0.006 0.000 1.205 94 W CA 1.314 58.657 57.345 -0.004 0.000 1.285 94 W CB -0.107 29.339 29.460 -0.023 0.000 1.133 94 W HN 0.247 nan 8.180 nan 0.000 0.521 95 L N 0.618 121.948 121.223 0.178 0.000 2.083 95 L HA -0.246 4.076 4.340 -0.029 0.000 0.209 95 L C 2.564 179.442 176.870 0.013 0.000 1.083 95 L CA 1.599 56.499 54.840 0.101 0.000 0.752 95 L CB -0.912 41.229 42.059 0.137 0.000 0.899 95 L HN -0.110 nan 8.230 nan 0.000 0.433 96 K N 0.365 120.768 120.400 0.006 0.000 2.097 96 K HA -0.197 4.105 4.320 -0.029 0.000 0.205 96 K C 2.170 178.731 176.600 -0.066 0.000 1.050 96 K CA 0.961 57.240 56.287 -0.014 0.000 0.938 96 K CB -0.005 32.495 32.500 0.000 0.000 0.718 96 K HN 0.059 nan 8.250 nan 0.000 0.442 97 L N 0.848 121.984 121.223 -0.145 0.000 2.012 97 L HA -0.177 4.145 4.340 -0.029 0.000 0.210 97 L C 1.990 178.709 176.870 -0.252 0.000 1.073 97 L CA 1.457 56.153 54.840 -0.241 0.000 0.748 97 L CB -0.343 41.447 42.059 -0.447 0.000 0.891 97 L HN -0.019 nan 8.230 nan 0.000 0.431 98 V N -1.575 118.164 119.914 -0.292 0.000 2.295 98 V HA -0.255 3.848 4.120 -0.029 0.000 0.246 98 V C 2.465 178.533 176.094 -0.044 0.000 1.049 98 V CA 1.671 63.852 62.300 -0.199 0.000 1.024 98 V CB -0.496 31.227 31.823 -0.166 0.000 0.648 98 V HN 0.402 nan 8.190 nan 0.000 0.447 99 V N 0.146 120.072 119.914 0.020 0.000 2.427 99 V HA -0.224 3.878 4.120 -0.029 0.000 0.248 99 V C 2.164 178.358 176.094 0.167 0.000 1.051 99 V CA 2.349 64.734 62.300 0.142 0.000 1.048 99 V CB -0.442 31.442 31.823 0.103 0.000 0.666 99 V HN 0.582 nan 8.190 nan 0.000 0.456 100 D N -0.705 119.731 120.400 0.059 0.000 2.178 100 D HA -0.159 4.464 4.640 -0.029 0.000 0.202 100 D C 2.080 178.399 176.300 0.033 0.000 0.974 100 D CA 1.350 55.381 54.000 0.052 0.000 0.841 100 D CB -0.121 40.681 40.800 0.003 0.000 0.953 100 D HN 0.520 nan 8.370 nan 0.000 0.478 101 Q N 1.004 120.796 119.800 -0.014 0.000 2.083 101 Q HA -0.090 4.232 4.340 -0.029 0.000 0.198 101 Q C 1.743 177.719 176.000 -0.040 0.000 0.969 101 Q CA 1.308 57.086 55.803 -0.041 0.000 0.838 101 Q CB -0.045 28.641 28.738 -0.086 0.000 0.900 101 Q HN 0.270 nan 8.270 nan 0.000 0.436 102 E N -0.023 120.159 120.200 -0.029 0.000 2.110 102 E HA -0.191 4.141 4.350 -0.029 0.000 0.193 102 E C 1.421 177.868 176.600 -0.254 0.000 0.988 102 E CA 1.199 57.507 56.400 -0.154 0.000 0.804 102 E CB -0.080 29.525 29.700 -0.157 0.000 0.745 102 E HN 0.458 nan 8.360 nan 0.000 0.458 103 D N 0.579 120.988 120.400 0.015 0.000 2.097 103 D HA -0.092 4.530 4.640 -0.029 0.000 0.197 103 D C 1.902 178.215 176.300 0.020 0.000 0.984 103 D CA 1.434 55.511 54.000 0.127 0.000 0.826 103 D CB -0.066 40.918 40.800 0.308 0.000 0.973 103 D HN 0.100 nan 8.370 nan 0.000 0.460 104 A N 0.358 123.184 122.820 0.011 0.000 1.933 104 A HA -0.155 4.148 4.320 -0.029 0.000 0.218 104 A C 1.813 179.382 177.584 -0.025 0.000 1.175 104 A CA 1.709 53.745 52.037 -0.002 0.000 0.628 104 A CB -0.461 18.537 19.000 -0.004 0.000 0.814 104 A HN 0.186 nan 8.150 nan 0.000 0.444 105 D N -1.180 119.187 120.400 -0.054 0.000 2.363 105 D HA 0.190 4.813 4.640 -0.029 0.000 0.220 105 D C 1.272 177.526 176.300 -0.077 0.000 0.994 105 D CA 1.171 55.136 54.000 -0.058 0.000 0.890 105 D CB -0.026 40.737 40.800 -0.062 0.000 0.906 105 D HN 0.635 nan 8.370 nan 0.000 0.530 106 G N 1.408 110.147 108.800 -0.101 0.000 2.142 106 G HA2 -0.319 3.624 3.960 -0.029 0.000 0.225 106 G HA3 -0.319 3.624 3.960 -0.029 0.000 0.225 106 G C 0.958 175.759 174.900 -0.164 0.000 1.015 106 G CA -0.125 44.918 45.100 -0.094 0.000 0.716 106 G HN 0.317 nan 8.290 nan 0.000 0.508 107 R N -1.074 119.208 120.500 -0.363 0.000 2.297 107 R HA 0.304 4.626 4.340 -0.029 0.000 0.197 107 R C 0.165 176.176 176.300 -0.480 0.000 0.943 107 R CA 0.416 56.226 56.100 -0.484 0.000 1.038 107 R CB 0.195 30.091 30.300 -0.674 0.000 0.957 107 R HN 0.446 nan 8.270 nan 0.000 0.484 108 F N -1.071 118.887 119.950 0.014 0.000 2.467 108 F HA 0.382 4.891 4.527 -0.030 0.000 0.336 108 F C 0.901 176.707 175.800 0.010 0.000 1.123 108 F CA -1.019 56.988 58.000 0.012 0.000 0.964 108 F CB 1.745 40.752 39.000 0.011 0.000 1.136 108 F HN -0.155 nan 8.300 nan 0.000 0.447 109 A N 1.607 124.544 122.820 0.196 0.000 2.081 109 A HA 0.184 4.487 4.320 -0.029 0.000 0.214 109 A C 0.846 178.486 177.584 0.093 0.000 1.158 109 A CA 1.095 53.197 52.037 0.109 0.000 0.724 109 A CB -0.230 18.816 19.000 0.077 0.000 0.826 109 A HN 0.713 nan 8.150 nan 0.000 0.463 110 T N -6.175 108.440 114.554 0.101 0.000 2.864 110 T HA 0.538 4.870 4.350 -0.029 0.000 0.299 110 T C -2.742 171.972 174.700 0.023 0.000 1.166 110 T CA -1.367 60.764 62.100 0.052 0.000 1.007 110 T CB 1.607 70.493 68.868 0.029 0.000 1.219 110 T HN -0.158 nan 8.240 nan 0.000 0.506 111 P HA 0.045 nan 4.420 nan 0.000 0.221 111 P C 1.032 178.281 177.300 -0.084 0.000 1.150 111 P CA 0.830 63.905 63.100 -0.041 0.000 0.800 111 P CB 0.118 31.804 31.700 -0.023 0.000 0.787 112 E N -0.185 119.981 120.200 -0.057 0.000 2.106 112 E HA -0.105 4.227 4.350 -0.029 0.000 0.192 112 E C 2.113 178.652 176.600 -0.101 0.000 0.984 112 E CA 1.421 57.782 56.400 -0.065 0.000 0.806 112 E CB -1.256 28.424 29.700 -0.033 0.000 0.750 112 E HN 0.133 nan 8.360 nan 0.000 0.458 113 A N 1.009 123.775 122.820 -0.090 0.000 1.902 113 A HA -0.231 4.071 4.320 -0.029 0.000 0.217 113 A C 2.102 179.433 177.584 -0.422 0.000 1.181 113 A CA 1.827 53.803 52.037 -0.101 0.000 0.623 113 A CB -0.424 18.618 19.000 0.070 0.000 0.818 113 A HN 0.169 nan 8.150 nan 0.000 0.443 114 K N -0.325 119.672 120.400 -0.672 0.000 2.025 114 K HA -0.047 4.255 4.320 -0.029 0.000 0.207 114 K C 2.148 178.385 176.600 -0.606 0.000 1.049 114 K CA 1.182 56.724 56.287 -1.242 0.000 0.933 114 K CB -0.335 31.716 32.500 -0.749 0.000 0.714 114 K HN 0.337 nan 8.250 nan 0.000 0.438 115 A N 1.024 123.653 122.820 -0.319 0.000 1.933 115 A HA -0.093 4.210 4.320 -0.029 0.000 0.218 115 A C 2.298 179.797 177.584 -0.143 0.000 1.175 115 A CA 1.824 53.753 52.037 -0.180 0.000 0.628 115 A CB -0.736 18.197 19.000 -0.113 0.000 0.814 115 A HN 0.493 nan 8.150 nan 0.000 0.444 116 A N 0.148 122.880 122.820 -0.147 0.000 1.930 116 A HA -0.196 4.106 4.320 -0.029 0.000 0.217 116 A C 2.075 179.625 177.584 -0.057 0.000 1.175 116 A CA 1.661 53.649 52.037 -0.082 0.000 0.627 116 A CB -0.650 18.315 19.000 -0.059 0.000 0.815 116 A HN 0.648 nan 8.150 nan 0.000 0.443 117 N N -0.028 118.603 118.700 -0.116 0.000 2.142 117 N HA -0.199 4.524 4.740 -0.029 0.000 0.186 117 N C 1.495 177.018 175.510 0.021 0.000 1.023 117 N CA 1.841 54.885 53.050 -0.011 0.000 0.852 117 N CB -0.221 38.265 38.487 -0.001 0.000 0.998 117 N HN 0.504 nan 8.380 nan 0.000 0.424 118 D N 0.573 120.941 120.400 -0.054 0.000 2.117 118 D HA -0.130 4.492 4.640 -0.029 0.000 0.198 118 D C 2.087 178.412 176.300 0.041 0.000 0.982 118 D CA 1.149 55.150 54.000 0.002 0.000 0.828 118 D CB -0.036 40.740 40.800 -0.041 0.000 0.967 118 D HN 0.195 nan 8.370 nan 0.000 0.464 119 K N -0.576 119.834 120.400 0.017 0.000 2.097 119 K HA -0.073 4.230 4.320 -0.029 0.000 0.206 119 K C 2.136 178.786 176.600 0.084 0.000 1.049 119 K CA 1.372 57.681 56.287 0.036 0.000 0.933 119 K CB -0.384 32.117 32.500 0.001 0.000 0.717 119 K HN 0.225 nan 8.250 nan 0.000 0.442 120 G N 0.957 109.813 108.800 0.093 0.000 2.418 120 G HA2 -0.278 3.664 3.960 -0.029 0.000 0.217 120 G HA3 -0.278 3.664 3.960 -0.029 0.000 0.217 120 G C 1.541 176.640 174.900 0.331 0.000 1.158 120 G CA 0.758 45.961 45.100 0.171 0.000 0.771 120 G HN 0.308 nan 8.290 nan 0.000 0.545 121 R N 0.538 121.205 120.500 0.278 0.000 2.081 121 R HA -0.009 4.313 4.340 -0.029 0.000 0.235 121 R C 2.481 178.958 176.300 0.295 0.000 1.131 121 R CA 1.523 57.819 56.100 0.328 0.000 0.960 121 R CB -0.230 30.213 30.300 0.239 0.000 0.856 121 R HN 0.261 nan 8.270 nan 0.000 0.436 122 K N -0.406 120.109 120.400 0.192 0.000 2.097 122 K HA -0.173 4.129 4.320 -0.029 0.000 0.206 122 K C 1.882 178.523 176.600 0.068 0.000 1.049 122 K CA 1.481 57.843 56.287 0.125 0.000 0.933 122 K CB -0.276 32.271 32.500 0.078 0.000 0.717 122 K HN 0.158 nan 8.250 nan 0.000 0.442 123 F N 0.761 120.651 119.950 -0.101 0.000 2.095 123 F HA -0.210 4.300 4.527 -0.029 0.000 0.298 123 F C 1.615 177.161 175.800 -0.424 0.000 1.104 123 F CA 1.571 59.385 58.000 -0.310 0.000 1.232 123 F CB -0.169 38.543 39.000 -0.480 0.000 0.987 123 F HN -0.108 nan 8.300 nan 0.000 0.475 124 F N -0.133 119.900 119.950 0.139 0.000 2.416 124 F HA 0.093 4.603 4.527 -0.030 0.000 0.296 124 F C 2.462 178.134 175.800 -0.213 0.000 1.099 124 F CA 0.696 58.659 58.000 -0.061 0.000 1.427 124 F CB -1.022 38.043 39.000 0.109 0.000 1.079 124 F HN 0.049 nan 8.300 nan 0.000 0.536 125 A N 0.124 123.011 122.820 0.113 0.000 1.898 125 A HA -0.172 4.131 4.320 -0.029 0.000 0.216 125 A C 1.902 179.466 177.584 -0.034 0.000 1.181 125 A CA 1.992 54.103 52.037 0.124 0.000 0.620 125 A CB -0.705 18.449 19.000 0.258 0.000 0.819 125 A HN 0.213 nan 8.150 nan 0.000 0.442 126 D N -0.764 119.560 120.400 -0.126 0.000 2.144 126 D HA -0.142 4.480 4.640 -0.029 0.000 0.200 126 D C 1.875 177.979 176.300 -0.327 0.000 0.978 126 D CA 1.315 55.193 54.000 -0.203 0.000 0.833 126 D CB -0.353 40.307 40.800 -0.234 0.000 0.961 126 D HN 0.524 nan 8.370 nan 0.000 0.470 127 M N 0.025 119.338 119.600 -0.480 0.000 2.108 127 M HA -0.207 4.256 4.480 -0.029 0.000 0.261 127 M C 1.919 177.905 176.300 -0.524 0.000 1.066 127 M CA 1.575 56.531 55.300 -0.573 0.000 1.107 127 M CB 0.023 32.211 32.600 -0.687 0.000 1.356 127 M HN 0.078 nan 8.290 nan 0.000 0.406 128 H N 0.017 118.856 119.070 -0.386 0.000 2.343 128 H HA -0.053 4.485 4.556 -0.029 0.000 0.303 128 H C 2.181 177.395 175.328 -0.191 0.000 1.068 128 H CA 1.926 57.779 56.048 -0.325 0.000 1.359 128 H CB -0.317 29.152 29.762 -0.488 0.000 1.402 128 H HN 0.554 nan 8.280 nan 0.000 0.515 129 R N 1.174 121.657 120.500 -0.029 0.000 2.093 129 R HA -0.004 4.319 4.340 -0.029 0.000 0.224 129 R C 1.641 177.852 176.300 -0.149 0.000 1.101 129 R CA 1.191 57.279 56.100 -0.019 0.000 0.979 129 R CB -0.047 30.270 30.300 0.028 0.000 0.877 129 R HN 0.151 nan 8.270 nan 0.000 0.441 130 K N -0.356 119.894 120.400 -0.252 0.000 2.335 130 K HA 0.105 4.407 4.320 -0.029 0.000 0.195 130 K C 0.775 177.045 176.600 -0.549 0.000 1.058 130 K CA 0.636 56.724 56.287 -0.331 0.000 0.988 130 K CB 0.484 32.865 32.500 -0.199 0.000 0.880 130 K HN 0.171 nan 8.250 nan 0.000 0.513 131 D N 0.752 120.855 120.400 -0.495 0.000 2.840 131 D HA 0.052 4.674 4.640 -0.029 0.000 0.277 131 D C 1.872 177.939 176.300 -0.387 0.000 1.066 131 D CA 0.632 54.384 54.000 -0.414 0.000 0.979 131 D CB 0.032 40.643 40.800 -0.314 0.000 1.157 131 D HN -0.022 nan 8.370 nan 0.000 0.466 132 L N 0.278 121.313 121.223 -0.314 0.000 2.313 132 L HA 0.016 4.338 4.340 -0.029 0.000 0.214 132 L C 0.153 177.011 176.870 -0.020 0.000 1.119 132 L CA 0.494 55.246 54.840 -0.146 0.000 0.809 132 L CB -0.466 41.511 42.059 -0.135 0.000 0.933 132 L HN 0.199 nan 8.230 nan 0.000 0.449 133 H N 0.624 119.683 119.070 -0.017 0.000 2.791 133 H HA -0.152 4.386 4.556 -0.029 0.000 0.302 133 H C 0.047 175.400 175.328 0.042 0.000 1.198 133 H CA 1.010 57.063 56.048 0.009 0.000 1.145 133 H CB -1.499 28.261 29.762 -0.003 0.000 1.385 133 H HN 0.662 nan 8.280 nan 0.000 0.409 134 D N -0.192 120.297 120.400 0.148 0.000 2.650 134 D HA 0.005 4.627 4.640 -0.029 0.000 0.265 134 D C 1.090 177.512 176.300 0.204 0.000 1.339 134 D CA 0.242 54.342 54.000 0.165 0.000 0.816 134 D CB -0.025 40.875 40.800 0.165 0.000 1.091 134 D HN 0.292 nan 8.370 nan 0.000 0.483 135 D N 1.140 121.661 120.400 0.202 0.000 2.178 135 D HA -0.176 4.447 4.640 -0.029 0.000 0.201 135 D C 1.715 178.133 176.300 0.197 0.000 0.980 135 D CA 1.201 55.361 54.000 0.267 0.000 0.842 135 D CB -0.325 40.618 40.800 0.238 0.000 0.948 135 D HN 0.236 nan 8.370 nan 0.000 0.472 136 A N 0.966 123.860 122.820 0.123 0.000 1.902 136 A HA -0.212 4.090 4.320 -0.029 0.000 0.217 136 A C 2.247 179.877 177.584 0.076 0.000 1.181 136 A CA 1.837 53.916 52.037 0.070 0.000 0.623 136 A CB -0.788 18.243 19.000 0.052 0.000 0.818 136 A HN 0.432 nan 8.150 nan 0.000 0.443 137 E N -1.763 118.498 120.200 0.102 0.000 2.072 137 E HA -0.223 4.109 4.350 -0.029 0.000 0.190 137 E C 1.803 178.474 176.600 0.118 0.000 0.982 137 E CA 1.202 57.656 56.400 0.091 0.000 0.803 137 E CB -0.361 29.392 29.700 0.090 0.000 0.755 137 E HN 0.704 nan 8.360 nan 0.000 0.453 138 W N 1.323 122.572 121.300 -0.085 0.000 2.355 138 W HA -0.150 4.492 4.660 -0.030 0.000 0.309 138 W C 1.973 178.420 176.519 -0.120 0.000 1.206 138 W CA 1.874 59.104 57.345 -0.192 0.000 1.284 138 W CB -0.294 28.849 29.460 -0.528 0.000 1.145 138 W HN 0.077 nan 8.180 nan 0.000 0.502 139 M N 0.122 119.618 119.600 -0.174 0.000 2.175 139 M HA -0.118 4.344 4.480 -0.029 0.000 0.264 139 M C 2.312 178.542 176.300 -0.117 0.000 1.063 139 M CA 1.814 56.923 55.300 -0.319 0.000 1.119 139 M CB -0.949 31.523 32.600 -0.213 0.000 1.377 139 M HN 0.110 nan 8.290 nan 0.000 0.415 140 A N 0.738 123.557 122.820 -0.001 0.000 1.933 140 A HA -0.167 4.135 4.320 -0.029 0.000 0.218 140 A C 2.099 179.780 177.584 0.162 0.000 1.175 140 A CA 1.634 53.739 52.037 0.113 0.000 0.628 140 A CB -0.486 18.580 19.000 0.111 0.000 0.814 140 A HN 0.426 nan 8.150 nan 0.000 0.444 141 K N -0.539 119.893 120.400 0.053 0.000 2.097 141 K HA -0.147 4.155 4.320 -0.029 0.000 0.206 141 K C 2.196 178.858 176.600 0.104 0.000 1.049 141 K CA 1.395 57.719 56.287 0.062 0.000 0.933 141 K CB -0.121 32.401 32.500 0.036 0.000 0.717 141 K HN 0.438 nan 8.250 nan 0.000 0.442 142 Q N 0.344 120.150 119.800 0.010 0.000 2.167 142 Q HA -0.094 4.228 4.340 -0.029 0.000 0.202 142 Q C 2.255 178.454 176.000 0.331 0.000 0.970 142 Q CA 1.036 56.893 55.803 0.090 0.000 0.855 142 Q CB -0.400 28.264 28.738 -0.123 0.000 0.911 142 Q HN 0.157 nan 8.270 nan 0.000 0.438 143 V N 0.138 120.245 119.914 0.322 0.000 2.358 143 V HA -0.236 3.866 4.120 -0.029 0.000 0.246 143 V C 1.912 178.086 176.094 0.133 0.000 1.047 143 V CA 1.487 63.990 62.300 0.337 0.000 1.035 143 V CB -0.733 31.257 31.823 0.279 0.000 0.658 143 V HN 0.211 nan 8.190 nan 0.000 0.452 144 Y N -0.375 119.941 120.300 0.027 0.000 2.293 144 Y HA -0.162 4.369 4.550 -0.032 0.000 0.291 144 Y C 2.226 178.104 175.900 -0.036 0.000 1.137 144 Y CA 1.512 59.583 58.100 -0.049 0.000 1.202 144 Y CB -0.267 38.181 38.460 -0.021 0.000 0.990 144 Y HN 0.156 nan 8.280 nan 0.000 0.537 145 L N -0.097 121.231 121.223 0.175 0.000 2.046 145 L HA -0.246 4.077 4.340 -0.029 0.000 0.208 145 L C 2.422 179.342 176.870 0.082 0.000 1.077 145 L CA 1.516 56.434 54.840 0.129 0.000 0.747 145 L CB -0.440 41.712 42.059 0.155 0.000 0.896 145 L HN 0.219 nan 8.230 nan 0.000 0.432 146 N N -0.115 118.635 118.700 0.084 0.000 2.069 146 N HA -0.184 4.539 4.740 -0.029 0.000 0.191 146 N C 1.759 177.229 175.510 -0.067 0.000 1.031 146 N CA 1.958 55.004 53.050 -0.007 0.000 0.852 146 N CB -0.201 38.198 38.487 -0.145 0.000 1.018 146 N HN 0.257 nan 8.380 nan 0.000 0.423 147 V N 0.778 120.493 119.914 -0.332 0.000 2.332 147 V HA -0.184 3.919 4.120 -0.029 0.000 0.248 147 V C 2.508 178.494 176.094 -0.179 0.000 1.055 147 V CA 2.022 63.959 62.300 -0.605 0.000 1.038 147 V CB -1.262 30.027 31.823 -0.890 0.000 0.651 147 V HN 0.456 nan 8.190 nan 0.000 0.450 148 G N -0.021 108.725 108.800 -0.089 0.000 2.418 148 G HA2 -0.335 3.607 3.960 -0.029 0.000 0.217 148 G HA3 -0.335 3.607 3.960 -0.029 0.000 0.217 148 G C 1.533 176.441 174.900 0.014 0.000 1.158 148 G CA 0.953 46.043 45.100 -0.016 0.000 0.771 148 G HN 0.530 nan 8.290 nan 0.000 0.545 149 N N 0.083 118.806 118.700 0.038 0.000 2.120 149 N HA -0.133 4.590 4.740 -0.029 0.000 0.188 149 N C 2.042 177.593 175.510 0.069 0.000 1.024 149 N CA 1.132 54.214 53.050 0.052 0.000 0.852 149 N CB -0.298 38.232 38.487 0.071 0.000 1.003 149 N HN 0.336 nan 8.380 nan 0.000 0.424 150 F N 1.653 121.566 119.950 -0.063 0.000 2.102 150 F HA -0.073 4.437 4.527 -0.029 0.000 0.298 150 F C 2.329 178.095 175.800 -0.056 0.000 1.105 150 F CA 1.017 58.988 58.000 -0.047 0.000 1.239 150 F CB -0.170 38.858 39.000 0.046 0.000 0.991 150 F HN -0.016 nan 8.300 nan 0.000 0.474 151 L N -0.402 120.823 121.223 0.002 0.000 2.042 151 L HA -0.230 4.093 4.340 -0.029 0.000 0.210 151 L C 2.367 179.149 176.870 -0.147 0.000 1.076 151 L CA 0.955 55.734 54.840 -0.100 0.000 0.749 151 L CB -0.817 41.220 42.059 -0.037 0.000 0.893 151 L HN 0.276 nan 8.230 nan 0.000 0.432 152 L N 0.114 121.279 121.223 -0.097 0.000 2.109 152 L HA -0.007 4.315 4.340 -0.029 0.000 0.207 152 L C 2.351 179.145 176.870 -0.126 0.000 1.086 152 L CA 1.911 56.699 54.840 -0.087 0.000 0.760 152 L CB -0.979 41.052 42.059 -0.046 0.000 0.910 152 L HN 0.111 nan 8.230 nan 0.000 0.437 153 G N -0.609 108.096 108.800 -0.158 0.000 2.421 153 G HA2 -0.240 3.703 3.960 -0.029 0.000 0.216 153 G HA3 -0.240 3.703 3.960 -0.029 0.000 0.216 153 G C 1.593 176.335 174.900 -0.263 0.000 1.171 153 G CA 1.562 46.550 45.100 -0.186 0.000 0.775 153 G HN 0.459 nan 8.290 nan 0.000 0.543 154 V N -0.799 118.858 119.914 -0.430 0.000 2.490 154 V HA 0.090 4.192 4.120 -0.029 0.000 0.250 154 V C 2.930 178.877 176.094 -0.245 0.000 1.061 154 V CA 1.899 63.947 62.300 -0.421 0.000 1.064 154 V CB -1.060 30.388 31.823 -0.625 0.000 0.670 154 V HN 0.408 nan 8.190 nan 0.000 0.461 155 A N 0.850 123.552 122.820 -0.196 0.000 1.933 155 A HA 0.114 4.417 4.320 -0.029 0.000 0.218 155 A C 2.450 179.980 177.584 -0.089 0.000 1.175 155 A CA 2.117 54.083 52.037 -0.118 0.000 0.628 155 A CB -1.020 17.925 19.000 -0.092 0.000 0.814 155 A HN 0.995 nan 8.150 nan 0.000 0.444 156 A N -0.661 122.099 122.820 -0.099 0.000 2.067 156 A HA 0.126 4.428 4.320 -0.029 0.000 0.219 156 A C 1.896 179.437 177.584 -0.073 0.000 1.158 156 A CA 1.070 53.063 52.037 -0.074 0.000 0.661 156 A CB -0.441 18.515 19.000 -0.072 0.000 0.801 156 A HN 0.464 nan 8.150 nan 0.000 0.452 157 L N -1.397 119.766 121.223 -0.099 0.000 2.558 157 L HA 0.176 4.499 4.340 -0.029 0.000 0.225 157 L C 1.574 178.411 176.870 -0.054 0.000 1.128 157 L CA 0.571 55.358 54.840 -0.087 0.000 0.868 157 L CB -0.091 41.892 42.059 -0.127 0.000 1.006 157 L HN 0.562 nan 8.230 nan 0.000 0.454 158 G N 0.569 109.343 108.800 -0.043 0.000 2.132 158 G HA2 -0.240 3.702 3.960 -0.029 0.000 0.228 158 G HA3 -0.240 3.702 3.960 -0.029 0.000 0.228 158 G C -0.095 174.815 174.900 0.015 0.000 1.000 158 G CA -0.236 44.869 45.100 0.008 0.000 0.693 158 G HN 0.206 nan 8.290 nan 0.000 0.515 159 L N 0.217 121.393 121.223 -0.078 0.000 2.334 159 L HA 0.595 4.917 4.340 -0.029 0.000 0.273 159 L C -0.160 176.636 176.870 -0.124 0.000 1.013 159 L CA -1.216 53.520 54.840 -0.172 0.000 0.816 159 L CB 1.325 43.244 42.059 -0.233 0.000 1.278 159 L HN -0.035 nan 8.230 nan 0.000 0.431 160 D N 0.926 121.263 120.400 -0.106 0.000 2.294 160 D HA 0.742 5.365 4.640 -0.029 0.000 0.250 160 D C -0.460 175.864 176.300 0.040 0.000 1.058 160 D CA 0.066 54.034 54.000 -0.053 0.000 0.950 160 D CB 2.202 42.993 40.800 -0.016 0.000 1.158 160 D HN 0.636 nan 8.370 nan 0.000 0.453 161 A N 0.252 123.069 122.820 -0.004 0.000 2.564 161 A HA 0.626 4.929 4.320 -0.029 0.000 0.291 161 A C -1.759 175.874 177.584 0.081 0.000 1.102 161 A CA -0.625 51.498 52.037 0.144 0.000 0.660 161 A CB 1.691 20.711 19.000 0.032 0.000 1.283 161 A HN 0.354 nan 8.150 nan 0.000 0.430 162 V N 1.546 121.558 119.914 0.163 0.000 2.737 162 V HA 0.672 4.775 4.120 -0.029 0.000 0.298 162 V C -2.938 173.206 176.094 0.083 0.000 1.163 162 V CA -1.595 60.761 62.300 0.092 0.000 0.925 162 V CB 2.692 34.598 31.823 0.138 0.000 1.037 162 V HN 0.802 nan 8.190 nan 0.000 0.433 163 P HA 0.499 nan 4.420 nan 0.000 0.285 163 P C -0.983 176.342 177.300 0.041 0.000 1.259 163 P CA -0.191 62.913 63.100 0.008 0.000 0.794 163 P CB 1.400 33.080 31.700 -0.034 0.000 0.940 164 I N 2.532 123.126 120.570 0.040 0.000 2.447 164 I HA 0.252 4.404 4.170 -0.029 0.000 0.287 164 I C 1.059 177.301 176.117 0.208 0.000 1.023 164 I CA -0.284 61.080 61.300 0.107 0.000 1.083 164 I CB 2.473 40.530 38.000 0.095 0.000 1.245 164 I HN 0.305 nan 8.210 nan 0.000 0.434 165 E N 3.512 123.830 120.200 0.196 0.000 2.473 165 E HA 0.121 4.453 4.350 -0.029 0.000 0.204 165 E C 1.239 177.824 176.600 -0.025 0.000 0.994 165 E CA -0.174 56.330 56.400 0.174 0.000 0.945 165 E CB 0.789 30.556 29.700 0.112 0.000 0.990 165 E HN 0.791 nan 8.360 nan 0.000 0.493 166 G N 1.993 110.807 108.800 0.024 0.000 3.101 166 G HA2 0.318 4.260 3.960 -0.029 0.000 0.272 166 G HA3 0.318 4.260 3.960 -0.029 0.000 0.272 166 G C -0.475 174.122 174.900 -0.504 0.000 0.801 166 G CA -0.026 44.941 45.100 -0.222 0.000 1.978 166 G HN 0.096 nan 8.290 nan 0.000 0.591 167 F N -1.152 118.172 119.950 -1.044 0.000 2.668 167 F HA 0.550 5.061 4.527 -0.026 0.000 0.309 167 F C -1.279 174.186 175.800 -0.559 0.000 1.117 167 F CA -2.188 55.419 58.000 -0.655 0.000 0.951 167 F CB 1.484 40.360 39.000 -0.207 0.000 1.323 167 F HN 0.006 nan 8.300 nan 0.000 0.451 168 D N 1.844 122.210 120.400 -0.057 0.000 2.393 168 D HA 0.393 5.015 4.640 -0.029 0.000 0.232 168 D C 0.931 177.262 176.300 0.052 0.000 1.192 168 D CA 0.353 54.367 54.000 0.023 0.000 0.882 168 D CB 1.790 42.726 40.800 0.227 0.000 1.038 168 D HN 0.839 nan 8.370 nan 0.000 0.499 169 A N 3.804 126.511 122.820 -0.188 0.000 2.015 169 A HA -0.038 4.264 4.320 -0.029 0.000 0.219 169 A C 2.053 179.711 177.584 0.124 0.000 1.163 169 A CA 1.559 53.622 52.037 0.043 0.000 0.646 169 A CB -0.176 18.766 19.000 -0.097 0.000 0.806 169 A HN 0.610 nan 8.150 nan 0.000 0.448 170 A N 0.046 122.910 122.820 0.074 0.000 1.898 170 A HA -0.027 4.276 4.320 -0.029 0.000 0.216 170 A C 2.088 179.737 177.584 0.107 0.000 1.181 170 A CA 1.389 53.475 52.037 0.082 0.000 0.620 170 A CB -0.507 18.528 19.000 0.059 0.000 0.819 170 A HN 0.483 nan 8.150 nan 0.000 0.442 171 I N -0.981 119.665 120.570 0.127 0.000 2.252 171 I HA -0.204 3.948 4.170 -0.029 0.000 0.245 171 I C 2.420 178.636 176.117 0.165 0.000 1.102 171 I CA 1.014 62.393 61.300 0.131 0.000 1.385 171 I CB -0.250 37.837 38.000 0.144 0.000 1.064 171 I HN 0.331 nan 8.210 nan 0.000 0.414 172 L N 0.899 122.263 121.223 0.235 0.000 2.056 172 L HA -0.216 4.106 4.340 -0.029 0.000 0.207 172 L C 1.923 178.973 176.870 0.300 0.000 1.078 172 L CA 1.993 57.010 54.840 0.296 0.000 0.749 172 L CB -0.807 41.444 42.059 0.321 0.000 0.901 172 L HN 0.151 nan 8.230 nan 0.000 0.433 173 D N -0.260 120.275 120.400 0.225 0.000 2.104 173 D HA -0.170 4.453 4.640 -0.029 0.000 0.194 173 D C 2.209 178.605 176.300 0.159 0.000 0.994 173 D CA 1.627 55.739 54.000 0.185 0.000 0.830 173 D CB -0.262 40.619 40.800 0.134 0.000 0.959 173 D HN 0.447 nan 8.370 nan 0.000 0.452 174 A N 0.676 123.566 122.820 0.116 0.000 1.902 174 A HA -0.207 4.096 4.320 -0.029 0.000 0.217 174 A C 2.117 179.721 177.584 0.034 0.000 1.181 174 A CA 1.937 54.015 52.037 0.068 0.000 0.623 174 A CB -0.571 18.459 19.000 0.050 0.000 0.818 174 A HN 0.173 nan 8.150 nan 0.000 0.443 175 E N -0.841 119.375 120.200 0.027 0.000 2.153 175 E HA -0.127 4.205 4.350 -0.029 0.000 0.194 175 E C 0.853 177.250 176.600 -0.339 0.000 0.988 175 E CA 1.295 57.604 56.400 -0.152 0.000 0.811 175 E CB -0.350 29.243 29.700 -0.178 0.000 0.746 175 E HN 0.603 nan 8.360 nan 0.000 0.466 176 F N -0.916 119.044 119.950 0.018 0.000 2.653 176 F HA 0.365 4.871 4.527 -0.034 0.000 0.304 176 F C 1.352 177.157 175.800 0.009 0.000 1.092 176 F CA 0.235 58.240 58.000 0.009 0.000 1.279 176 F CB 0.869 39.872 39.000 0.004 0.000 1.044 176 F HN 0.119 nan 8.300 nan 0.000 0.564 177 G N 1.294 110.168 108.800 0.123 0.000 2.341 177 G HA2 -0.311 3.631 3.960 -0.029 0.000 0.292 177 G HA3 -0.311 3.631 3.960 -0.029 0.000 0.292 177 G C 1.099 176.059 174.900 0.100 0.000 1.021 177 G CA 0.612 45.762 45.100 0.084 0.000 0.905 177 G HN 0.471 nan 8.290 nan 0.000 0.508 178 L N -0.941 120.361 121.223 0.132 0.000 2.093 178 L HA -0.045 4.278 4.340 -0.029 0.000 0.208 178 L C 2.840 179.767 176.870 0.096 0.000 1.085 178 L CA 1.980 56.898 54.840 0.130 0.000 0.755 178 L CB -0.425 41.722 42.059 0.146 0.000 0.904 178 L HN 0.432 nan 8.230 nan 0.000 0.435 179 K N 0.335 120.773 120.400 0.065 0.000 2.009 179 K HA -0.257 4.045 4.320 -0.029 0.000 0.210 179 K C 2.209 178.806 176.600 -0.005 0.000 1.049 179 K CA 1.625 57.926 56.287 0.023 0.000 0.929 179 K CB -0.076 32.438 32.500 0.024 0.000 0.714 179 K HN 0.127 nan 8.250 nan 0.000 0.440 180 E N 1.194 121.399 120.200 0.009 0.000 2.204 180 E HA -0.183 4.150 4.350 -0.029 0.000 0.195 180 E C 1.223 177.815 176.600 -0.014 0.000 0.990 180 E CA 1.312 57.710 56.400 -0.004 0.000 0.821 180 E CB 0.160 29.865 29.700 0.009 0.000 0.750 180 E HN 0.311 nan 8.360 nan 0.000 0.477 181 K N -1.012 119.393 120.400 0.009 0.000 2.418 181 K HA 0.054 4.356 4.320 -0.029 0.000 0.195 181 K C 1.030 177.549 176.600 -0.134 0.000 1.035 181 K CA 0.567 56.868 56.287 0.024 0.000 1.003 181 K CB 0.272 32.843 32.500 0.119 0.000 0.793 181 K HN 0.240 nan 8.250 nan 0.000 0.494 182 G N 0.582 109.250 108.800 -0.219 0.000 2.130 182 G HA2 -0.239 3.703 3.960 -0.029 0.000 0.216 182 G HA3 -0.239 3.703 3.960 -0.029 0.000 0.216 182 G C -0.527 173.914 174.900 -0.764 0.000 0.999 182 G CA -0.304 44.504 45.100 -0.487 0.000 0.686 182 G HN 0.225 nan 8.290 nan 0.000 0.515 183 Y N -1.178 119.056 120.300 -0.109 0.000 2.634 183 Y HA 0.833 5.364 4.550 -0.031 0.000 0.340 183 Y C 0.377 176.253 175.900 -0.040 0.000 1.058 183 Y CA -0.469 57.572 58.100 -0.098 0.000 1.081 183 Y CB 2.198 40.587 38.460 -0.119 0.000 1.295 183 Y HN 0.206 nan 8.280 nan 0.000 0.487 184 T N 0.831 115.485 114.554 0.166 0.000 2.993 184 T HA 0.435 4.767 4.350 -0.029 0.000 0.312 184 T C -1.204 173.583 174.700 0.146 0.000 1.115 184 T CA -0.857 61.320 62.100 0.127 0.000 1.027 184 T CB 0.550 69.470 68.868 0.086 0.000 1.116 184 T HN 0.738 nan 8.240 nan 0.000 0.464 185 S N 4.521 120.324 115.700 0.171 0.000 2.548 185 S HA 0.485 4.937 4.470 -0.029 0.000 0.277 185 S C 0.920 175.719 174.600 0.332 0.000 1.315 185 S CA -0.691 57.641 58.200 0.220 0.000 1.050 185 S CB 0.713 64.067 63.200 0.255 0.000 0.918 185 S HN 0.674 nan 8.310 nan 0.000 0.497 186 L N 1.884 123.300 121.223 0.322 0.000 2.586 186 L HA 0.378 4.700 4.340 -0.029 0.000 0.204 186 L C -0.542 176.556 176.870 0.379 0.000 1.053 186 L CA -0.022 55.013 54.840 0.324 0.000 0.856 186 L CB 0.327 42.523 42.059 0.229 0.000 1.192 186 L HN 0.505 nan 8.230 nan 0.000 0.484 187 V N 0.432 120.448 119.914 0.171 0.000 2.808 187 V HA 0.415 4.517 4.120 -0.029 0.000 0.308 187 V C -0.675 175.351 176.094 -0.112 0.000 1.099 187 V CA -0.707 61.609 62.300 0.025 0.000 0.920 187 V CB 2.719 34.346 31.823 -0.327 0.000 1.014 187 V HN -0.208 nan 8.190 nan 0.000 0.425 188 V N 4.313 124.067 119.914 -0.267 0.000 2.459 188 V HA 0.557 4.659 4.120 -0.029 0.000 0.295 188 V C -0.401 175.637 176.094 -0.093 0.000 1.029 188 V CA -0.550 61.573 62.300 -0.296 0.000 0.874 188 V CB 1.940 33.434 31.823 -0.549 0.000 0.985 188 V HN 0.625 nan 8.190 nan 0.000 0.438 189 V N 7.114 127.024 119.914 -0.006 0.000 2.340 189 V HA 0.340 4.442 4.120 -0.029 0.000 0.277 189 V C -2.563 173.552 176.094 0.035 0.000 1.017 189 V CA -1.777 60.567 62.300 0.075 0.000 0.820 189 V CB 1.614 33.591 31.823 0.257 0.000 1.028 189 V HN 0.716 nan 8.190 nan 0.000 0.436 190 P HA 0.307 nan 4.420 nan 0.000 0.276 190 P C -0.760 176.440 177.300 -0.167 0.000 1.230 190 P CA 0.061 63.023 63.100 -0.230 0.000 0.776 190 P CB 1.140 32.588 31.700 -0.419 0.000 0.888 191 V N 2.846 122.643 119.914 -0.194 0.000 2.709 191 V HA 0.881 4.983 4.120 -0.029 0.000 0.308 191 V C 0.603 176.637 176.094 -0.101 0.000 1.062 191 V CA 0.063 62.332 62.300 -0.052 0.000 0.901 191 V CB 1.528 33.355 31.823 0.007 0.000 1.003 191 V HN 0.883 nan 8.190 nan 0.000 0.425 192 G N 2.967 111.785 108.800 0.029 0.000 2.609 192 G HA2 0.299 4.241 3.960 -0.029 0.000 0.082 192 G HA3 0.299 4.241 3.960 -0.029 0.000 0.082 192 G C -1.353 173.435 174.900 -0.188 0.000 1.075 192 G CA -0.462 44.620 45.100 -0.029 0.000 1.172 192 G HN 0.593 nan 8.290 nan 0.000 0.532 193 H N 1.065 120.323 119.070 0.313 0.000 2.759 193 H HA 0.372 4.911 4.556 -0.029 0.000 0.354 193 H C -0.418 174.954 175.328 0.072 0.000 1.074 193 H CA -0.402 55.728 56.048 0.138 0.000 1.226 193 H CB 1.489 31.269 29.762 0.030 0.000 1.648 193 H HN 0.803 nan 8.280 nan 0.000 0.529 194 H N 1.139 120.217 119.070 0.013 0.000 2.679 194 H HA 0.250 4.788 4.556 -0.030 0.000 0.369 194 H C -0.263 175.052 175.328 -0.022 0.000 1.178 194 H CA -0.279 55.678 56.048 -0.152 0.000 1.419 194 H CB 0.866 30.541 29.762 -0.145 0.000 1.458 194 H HN 0.537 nan 8.280 nan 0.000 0.605 195 S N 0.923 116.613 115.700 -0.017 0.000 2.745 195 S HA 0.243 4.695 4.470 -0.029 0.000 0.292 195 S C 1.540 176.175 174.600 0.057 0.000 1.133 195 S CA -0.308 57.877 58.200 -0.025 0.000 0.998 195 S CB 1.158 64.373 63.200 0.024 0.000 1.087 195 S HN 0.700 nan 8.310 nan 0.000 0.551 196 V N -1.829 118.105 119.914 0.033 0.000 2.867 196 V HA -0.020 4.083 4.120 -0.029 0.000 0.260 196 V C 1.539 177.682 176.094 0.082 0.000 1.099 196 V CA 1.628 63.968 62.300 0.066 0.000 1.122 196 V CB -1.448 30.396 31.823 0.035 0.000 0.708 196 V HN 0.769 nan 8.190 nan 0.000 0.490 197 E N 0.697 120.941 120.200 0.073 0.000 2.482 197 E HA 0.035 4.367 4.350 -0.029 0.000 0.196 197 E C 0.795 177.450 176.600 0.092 0.000 1.047 197 E CA 0.497 56.949 56.400 0.086 0.000 0.869 197 E CB -0.422 29.321 29.700 0.071 0.000 0.836 197 E HN 0.713 nan 8.360 nan 0.000 0.520 198 D N 0.231 120.662 120.400 0.051 0.000 2.416 198 D HA -0.068 4.555 4.640 -0.029 0.000 0.240 198 D C 0.595 176.839 176.300 -0.093 0.000 1.250 198 D CA -0.327 53.629 54.000 -0.073 0.000 0.967 198 D CB -0.161 40.611 40.800 -0.047 0.000 1.059 198 D HN 0.068 nan 8.370 nan 0.000 0.512 199 F N 2.784 122.747 119.950 0.022 0.000 2.333 199 F HA -0.031 4.477 4.527 -0.032 0.000 0.300 199 F C 1.465 177.248 175.800 -0.029 0.000 1.083 199 F CA 0.396 58.399 58.000 0.005 0.000 1.395 199 F CB -0.801 38.219 39.000 0.033 0.000 1.056 199 F HN 0.201 nan 8.300 nan 0.000 0.529 200 N N 0.758 119.144 118.700 -0.522 0.000 2.467 200 N HA 0.087 4.809 4.740 -0.029 0.000 0.184 200 N C 1.705 176.983 175.510 -0.388 0.000 1.106 200 N CA 0.787 53.664 53.050 -0.289 0.000 0.892 200 N CB -0.215 38.073 38.487 -0.332 0.000 0.969 200 N HN 0.377 nan 8.380 nan 0.000 0.454 201 A N -0.900 121.597 122.820 -0.538 0.000 2.066 201 A HA -0.034 4.268 4.320 -0.029 0.000 0.218 201 A C 1.912 179.196 177.584 -0.500 0.000 1.157 201 A CA 1.701 53.179 52.037 -0.933 0.000 0.670 201 A CB -0.535 17.961 19.000 -0.839 0.000 0.804 201 A HN 0.452 nan 8.150 nan 0.000 0.453 202 T N -3.395 111.010 114.554 -0.248 0.000 3.010 202 T HA 0.464 4.797 4.350 -0.029 0.000 0.257 202 T C 0.401 175.057 174.700 -0.073 0.000 1.020 202 T CA -0.326 61.697 62.100 -0.128 0.000 0.938 202 T CB -0.277 68.559 68.868 -0.053 0.000 1.049 202 T HN 0.148 nan 8.240 nan 0.000 0.522 203 L N 3.287 124.476 121.223 -0.057 0.000 2.395 203 L HA 0.425 4.747 4.340 -0.029 0.000 0.269 203 L C -1.694 175.160 176.870 -0.026 0.000 1.133 203 L CA -2.193 52.646 54.840 -0.002 0.000 0.812 203 L CB 0.496 42.596 42.059 0.068 0.000 1.125 203 L HN 0.125 nan 8.230 nan 0.000 0.452 204 P HA 0.074 nan 4.420 nan 0.000 0.271 204 P C -1.014 176.287 177.300 0.001 0.000 1.218 204 P CA -0.425 62.670 63.100 -0.009 0.000 0.780 204 P CB 0.923 32.622 31.700 -0.001 0.000 0.901 205 K N 1.091 121.490 120.400 -0.002 0.000 2.237 205 K HA 0.334 4.636 4.320 -0.029 0.000 0.270 205 K C -0.294 176.314 176.600 0.014 0.000 1.015 205 K CA -0.348 55.945 56.287 0.010 0.000 0.949 205 K CB 0.401 32.907 32.500 0.009 0.000 0.976 205 K HN 0.420 nan 8.250 nan 0.000 0.472 206 S N 3.072 118.784 115.700 0.020 0.000 2.557 206 S HA 0.558 5.010 4.470 -0.029 0.000 0.291 206 S C -1.425 173.186 174.600 0.019 0.000 1.116 206 S CA -0.922 57.289 58.200 0.018 0.000 0.992 206 S CB 0.726 63.939 63.200 0.021 0.000 1.028 206 S HN 0.596 nan 8.310 nan 0.000 0.484 207 R N 2.879 123.388 120.500 0.015 0.000 2.740 207 R HA 0.458 4.781 4.340 -0.029 0.000 0.273 207 R C -0.897 175.411 176.300 0.013 0.000 0.998 207 R CA -0.799 55.310 56.100 0.015 0.000 0.900 207 R CB 1.059 31.367 30.300 0.014 0.000 1.223 207 R HN 0.658 nan 8.270 nan 0.000 0.466 208 L N 3.524 124.755 121.223 0.013 0.000 2.467 208 L HA 0.203 4.525 4.340 -0.029 0.000 0.270 208 L C -1.385 175.492 176.870 0.011 0.000 1.205 208 L CA -1.286 53.561 54.840 0.012 0.000 0.828 208 L CB 0.109 42.175 42.059 0.012 0.000 1.101 208 L HN 0.288 nan 8.230 nan 0.000 0.479 209 P HA 0.056 nan 4.420 nan 0.000 0.274 209 P C -0.393 176.912 177.300 0.009 0.000 1.231 209 P CA -0.398 62.708 63.100 0.008 0.000 0.790 209 P CB 0.830 32.534 31.700 0.007 0.000 0.951 210 Q N 1.195 121.000 119.800 0.008 0.000 2.291 210 Q HA -0.178 4.144 4.340 -0.029 0.000 0.206 210 Q C 1.446 177.451 176.000 0.008 0.000 0.976 210 Q CA 1.679 57.487 55.803 0.009 0.000 0.875 210 Q CB -0.457 28.286 28.738 0.008 0.000 0.927 210 Q HN 0.611 nan 8.270 nan 0.000 0.450 211 N N -0.173 118.532 118.700 0.008 0.000 2.573 211 N HA -0.099 4.623 4.740 -0.029 0.000 0.187 211 N C 1.090 176.604 175.510 0.007 0.000 1.107 211 N CA 0.968 54.022 53.050 0.007 0.000 0.918 211 N CB -0.024 38.467 38.487 0.006 0.000 0.966 211 N HN 0.290 nan 8.380 nan 0.000 0.448 212 I N -0.814 119.761 120.570 0.008 0.000 3.300 212 I HA -0.015 4.137 4.170 -0.029 0.000 0.279 212 I C 1.564 177.686 176.117 0.009 0.000 1.172 212 I CA 1.002 62.307 61.300 0.008 0.000 1.431 212 I CB 0.020 38.025 38.000 0.008 0.000 1.240 212 I HN 0.281 nan 8.210 nan 0.000 0.453 213 T N -1.126 113.434 114.554 0.010 0.000 3.065 213 T HA 0.230 4.562 4.350 -0.029 0.000 0.252 213 T C 0.352 175.060 174.700 0.012 0.000 1.099 213 T CA 0.086 62.193 62.100 0.012 0.000 1.063 213 T CB 0.136 69.011 68.868 0.013 0.000 0.948 213 T HN 0.080 nan 8.240 nan 0.000 0.506 214 L N 1.288 122.518 121.223 0.011 0.000 2.410 214 L HA 0.618 4.941 4.340 -0.029 0.000 0.270 214 L C -1.439 175.438 176.870 0.010 0.000 0.983 214 L CA -0.456 54.391 54.840 0.011 0.000 0.822 214 L CB 2.367 44.433 42.059 0.011 0.000 1.285 214 L HN -0.021 nan 8.230 nan 0.000 0.409 215 T N 3.104 117.664 114.554 0.011 0.000 2.792 215 T HA 0.406 4.738 4.350 -0.029 0.000 0.280 215 T C -0.876 173.830 174.700 0.010 0.000 0.990 215 T CA -0.505 61.601 62.100 0.010 0.000 0.960 215 T CB 1.392 70.267 68.868 0.010 0.000 0.939 215 T HN 0.528 nan 8.240 nan 0.000 0.439 216 E N 1.892 122.097 120.200 0.009 0.000 2.191 216 E HA 0.626 4.958 4.350 -0.029 0.000 0.278 216 E C -0.170 176.436 176.600 0.009 0.000 0.972 216 E CA -0.816 55.589 56.400 0.009 0.000 0.804 216 E CB 1.690 31.395 29.700 0.008 0.000 1.110 216 E HN 0.486 nan 8.360 nan 0.000 0.394 217 V N 0.000 119.920 119.914 0.009 0.000 2.409 217 V HA 0.000 4.102 4.120 -0.029 0.000 0.244 217 V CA 0.000 62.305 62.300 0.009 0.000 1.235 217 V CB 0.000 31.829 31.823 0.010 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556