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 1yde_1_A DATA FIRST_RESID 4 DATA SEQUENCE GTRYAGKVVV VTGGGRGIGA GIVRAFVNSG ARVVICDKDE SGGRALEQEL DATA SEQUENCE PGAVFILCDV TQEDDVKTLV SETIRRFGRL DCVVNNAGHH PPPQRPEETS DATA SEQUENCE AQGFRQLLEL NLLGTYTLTK LALPYLRKSQ GNVINISSLV GAIGQAQAVP DATA SEQUENCE YVATKGAVTA MTKALALDES PYGVRVNCIS PGNIWTPLWE ELAALMPDPR DATA SEQUENCE ASIREGMLAQ PLGRMGQPAE VGAAAVFLAS EANFCTGIEL LVTGGAELGY 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.921 174.900 0.036 0.000 0.946 4 G CA 0.000 45.117 45.100 0.028 0.000 0.502 5 T N -0.043 114.534 114.554 0.038 0.000 2.969 5 T HA 0.209 4.559 4.350 -0.000 0.000 0.250 5 T C 1.981 176.721 174.700 0.066 0.000 1.021 5 T CA 0.269 62.394 62.100 0.042 0.000 1.003 5 T CB 0.573 69.459 68.868 0.030 0.000 1.040 5 T HN 0.144 nan 8.240 nan 0.000 0.492 6 R N -0.050 120.499 120.500 0.080 0.000 2.120 6 R HA -0.040 4.300 4.340 -0.000 0.000 0.234 6 R C 0.520 176.955 176.300 0.224 0.000 1.123 6 R CA 1.267 57.433 56.100 0.110 0.000 0.975 6 R CB 0.036 30.378 30.300 0.070 0.000 0.866 6 R HN 0.319 nan 8.270 nan 0.000 0.446 7 Y N -0.508 119.814 120.300 0.038 0.000 2.666 7 Y HA 0.411 4.961 4.550 -0.000 0.000 0.264 7 Y C -0.636 175.297 175.900 0.055 0.000 1.054 7 Y CA -0.988 57.153 58.100 0.068 0.000 1.121 7 Y CB 0.412 38.956 38.460 0.141 0.000 1.190 7 Y HN 0.039 nan 8.280 nan 0.000 0.587 8 A N -0.041 122.803 122.820 0.040 0.000 2.477 8 A HA 0.445 4.765 4.320 -0.000 0.000 0.246 8 A C 1.536 179.070 177.584 -0.082 0.000 1.078 8 A CA 0.837 52.868 52.037 -0.010 0.000 0.770 8 A CB -0.559 18.444 19.000 0.006 0.000 1.011 8 A HN 1.308 nan 8.150 nan 0.000 0.494 9 G N 1.255 110.008 108.800 -0.079 0.000 2.155 9 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.257 9 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.257 9 G C 0.175 174.983 174.900 -0.154 0.000 0.983 9 G CA 0.720 45.763 45.100 -0.095 0.000 0.676 9 G HN 0.750 nan 8.290 nan 0.000 0.528 10 K N -0.261 120.002 120.400 -0.229 0.000 2.156 10 K HA 0.709 5.029 4.320 -0.000 0.000 0.250 10 K C -0.247 176.241 176.600 -0.186 0.000 0.955 10 K CA -0.801 55.295 56.287 -0.318 0.000 0.855 10 K CB 2.668 34.666 32.500 -0.837 0.000 1.101 10 K HN 0.095 nan 8.250 nan 0.000 0.434 11 V N 2.134 121.961 119.914 -0.145 0.000 2.409 11 V HA 0.312 4.432 4.120 -0.000 0.000 0.291 11 V C -0.479 175.558 176.094 -0.094 0.000 1.020 11 V CA -0.900 61.320 62.300 -0.135 0.000 0.848 11 V CB 1.749 33.514 31.823 -0.098 0.000 0.990 11 V HN 0.413 nan 8.190 nan 0.000 0.430 12 V N 5.519 125.353 119.914 -0.133 0.000 2.540 12 V HA 0.504 4.624 4.120 -0.000 0.000 0.302 12 V C -0.235 175.753 176.094 -0.176 0.000 1.035 12 V CA -0.735 61.445 62.300 -0.201 0.000 0.873 12 V CB 2.073 33.634 31.823 -0.436 0.000 0.992 12 V HN 0.561 nan 8.190 nan 0.000 0.428 13 V N 5.321 125.147 119.914 -0.146 0.000 2.370 13 V HA 0.451 4.571 4.120 -0.000 0.000 0.279 13 V C -0.195 175.838 176.094 -0.103 0.000 1.029 13 V CA -0.447 61.795 62.300 -0.096 0.000 0.870 13 V CB 1.794 33.581 31.823 -0.060 0.000 0.984 13 V HN 0.637 nan 8.190 nan 0.000 0.451 14 V N 4.615 124.491 119.914 -0.063 0.000 2.350 14 V HA 0.397 4.517 4.120 -0.000 0.000 0.285 14 V C 0.475 176.581 176.094 0.020 0.000 1.014 14 V CA -0.538 61.747 62.300 -0.025 0.000 0.831 14 V CB 1.884 33.707 31.823 0.000 0.000 1.000 14 V HN 1.005 nan 8.190 nan 0.000 0.433 15 T N 0.932 115.501 114.554 0.025 0.000 2.904 15 T HA 0.530 4.880 4.350 -0.000 0.000 0.290 15 T C 1.145 175.885 174.700 0.067 0.000 1.018 15 T CA 0.354 62.481 62.100 0.044 0.000 1.075 15 T CB 1.393 70.284 68.868 0.038 0.000 0.986 15 T HN 1.850 nan 8.240 nan 0.000 0.523 16 G N 0.763 109.612 108.800 0.082 0.000 2.283 16 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.280 16 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.280 16 G C 0.827 175.782 174.900 0.091 0.000 1.029 16 G CA 0.200 45.354 45.100 0.091 0.000 0.840 16 G HN 1.462 nan 8.290 nan 0.000 0.505 17 G N -0.582 108.278 108.800 0.101 0.000 2.985 17 G HA2 0.366 4.326 3.960 -0.000 0.000 0.209 17 G HA3 0.366 4.326 3.960 -0.000 0.000 0.209 17 G C 1.470 176.426 174.900 0.093 0.000 1.165 17 G CA 0.988 46.147 45.100 0.099 0.000 0.776 17 G HN 1.108 nan 8.290 nan 0.000 0.541 18 G N 0.471 109.323 108.800 0.087 0.000 2.448 18 G HA2 0.214 4.174 3.960 -0.000 0.000 0.218 18 G HA3 0.214 4.174 3.960 -0.000 0.000 0.218 18 G C 0.862 175.774 174.900 0.020 0.000 1.135 18 G CA 0.549 45.672 45.100 0.038 0.000 0.784 18 G HN 0.704 nan 8.290 nan 0.000 0.543 19 R N -3.423 117.099 120.500 0.037 0.000 2.756 19 R HA 0.544 4.884 4.340 -0.000 0.000 0.273 19 R C 0.646 176.971 176.300 0.041 0.000 1.030 19 R CA -0.166 55.953 56.100 0.031 0.000 0.887 19 R CB -0.023 30.283 30.300 0.011 0.000 1.274 19 R HN 0.771 nan 8.270 nan 0.000 0.461 20 G N 0.969 109.790 108.800 0.034 0.000 2.574 20 G HA2 -0.355 3.604 3.960 -0.000 0.000 0.286 20 G HA3 -0.355 3.604 3.960 -0.000 0.000 0.286 20 G C 0.843 175.779 174.900 0.060 0.000 1.212 20 G CA 0.457 45.575 45.100 0.030 0.000 0.979 20 G HN 0.637 nan 8.290 nan 0.000 0.557 21 I N 1.793 122.398 120.570 0.059 0.000 2.208 21 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 21 I C 3.089 179.256 176.117 0.083 0.000 1.097 21 I CA 2.046 63.389 61.300 0.072 0.000 1.363 21 I CB -0.805 37.237 38.000 0.070 0.000 1.051 21 I HN 0.647 nan 8.210 nan 0.000 0.413 22 G N 0.406 109.255 108.800 0.082 0.000 2.418 22 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.217 22 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.217 22 G C 1.863 176.819 174.900 0.094 0.000 1.158 22 G CA 0.795 45.949 45.100 0.089 0.000 0.771 22 G HN 0.499 nan 8.290 nan 0.000 0.545 23 A N 0.870 123.740 122.820 0.083 0.000 1.933 23 A HA 0.163 4.483 4.320 -0.000 0.000 0.218 23 A C 2.692 180.329 177.584 0.088 0.000 1.175 23 A CA 2.025 54.111 52.037 0.081 0.000 0.628 23 A CB -0.997 18.044 19.000 0.068 0.000 0.814 23 A HN 0.521 nan 8.150 nan 0.000 0.444 24 G N 0.036 108.889 108.800 0.089 0.000 2.422 24 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.218 24 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.218 24 G C 1.508 176.462 174.900 0.090 0.000 1.146 24 G CA 1.174 46.324 45.100 0.082 0.000 0.769 24 G HN 0.495 nan 8.290 nan 0.000 0.547 25 I N 0.182 120.825 120.570 0.121 0.000 2.233 25 I HA -0.114 4.056 4.170 -0.000 0.000 0.243 25 I C 2.769 179.053 176.117 0.278 0.000 1.093 25 I CA 0.317 61.732 61.300 0.193 0.000 1.380 25 I CB -0.311 37.815 38.000 0.210 0.000 1.067 25 I HN 0.006 nan 8.210 nan 0.000 0.413 26 V N 1.102 121.134 119.914 0.197 0.000 2.282 26 V HA -0.326 3.793 4.120 -0.000 0.000 0.249 26 V C 2.607 178.803 176.094 0.169 0.000 1.057 26 V CA 1.996 64.403 62.300 0.178 0.000 1.032 26 V CB -0.816 31.077 31.823 0.116 0.000 0.645 26 V HN 0.382 nan 8.190 nan 0.000 0.447 27 R N -0.154 120.417 120.500 0.118 0.000 2.073 27 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 27 R C 2.480 178.820 176.300 0.066 0.000 1.134 27 R CA 1.442 57.592 56.100 0.082 0.000 0.952 27 R CB -0.669 29.667 30.300 0.060 0.000 0.850 27 R HN 0.543 nan 8.270 nan 0.000 0.433 28 A N 0.671 123.517 122.820 0.043 0.000 1.908 28 A HA -0.179 4.140 4.320 -0.000 0.000 0.218 28 A C 1.954 179.481 177.584 -0.094 0.000 1.181 28 A CA 1.368 53.371 52.037 -0.057 0.000 0.627 28 A CB -0.650 18.270 19.000 -0.133 0.000 0.818 28 A HN 0.246 nan 8.150 nan 0.000 0.445 29 F N -0.752 119.209 119.950 0.018 0.000 2.206 29 F HA -0.084 4.442 4.527 -0.000 0.000 0.298 29 F C 2.411 178.238 175.800 0.045 0.000 1.090 29 F CA 1.198 59.217 58.000 0.031 0.000 1.323 29 F CB -0.156 38.863 39.000 0.032 0.000 1.028 29 F HN 0.027 nan 8.300 nan 0.000 0.492 30 V N 0.390 120.426 119.914 0.203 0.000 2.343 30 V HA -0.311 3.809 4.120 -0.000 0.000 0.247 30 V C 1.951 178.094 176.094 0.082 0.000 1.051 30 V CA 1.914 64.284 62.300 0.117 0.000 1.036 30 V CB -0.590 31.284 31.823 0.085 0.000 0.654 30 V HN 0.354 nan 8.190 nan 0.000 0.451 31 N N -0.138 118.597 118.700 0.057 0.000 2.381 31 N HA -0.092 4.648 4.740 -0.000 0.000 0.182 31 N C 1.901 177.429 175.510 0.031 0.000 1.025 31 N CA 1.264 54.333 53.050 0.030 0.000 0.888 31 N CB -0.195 38.297 38.487 0.008 0.000 0.965 31 N HN 0.352 nan 8.380 nan 0.000 0.438 32 S N -0.765 114.963 115.700 0.045 0.000 2.515 32 S HA 0.130 4.600 4.470 -0.000 0.000 0.231 32 S C 1.455 176.125 174.600 0.117 0.000 0.987 32 S CA 0.731 58.975 58.200 0.075 0.000 0.936 32 S CB 0.053 63.308 63.200 0.092 0.000 0.766 32 S HN 0.617 nan 8.310 nan 0.000 0.528 33 G N 0.621 109.481 108.800 0.100 0.000 2.176 33 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.232 33 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.232 33 G C 0.152 175.094 174.900 0.070 0.000 0.986 33 G CA -0.088 45.055 45.100 0.072 0.000 0.643 33 G HN 0.801 nan 8.290 nan 0.000 0.522 34 A N -0.172 122.731 122.820 0.138 0.000 2.351 34 A HA 0.773 5.092 4.320 -0.000 0.000 0.257 34 A C 0.657 178.244 177.584 0.006 0.000 1.087 34 A CA 0.471 52.573 52.037 0.109 0.000 0.798 34 A CB 0.448 19.631 19.000 0.306 0.000 1.033 34 A HN 1.101 nan 8.150 nan 0.000 0.488 35 R N 1.154 121.589 120.500 -0.109 0.000 2.298 35 R HA 0.462 4.802 4.340 -0.000 0.000 0.310 35 R C -1.406 174.761 176.300 -0.223 0.000 1.068 35 R CA 0.160 56.110 56.100 -0.250 0.000 0.957 35 R CB 0.144 30.134 30.300 -0.517 0.000 1.003 35 R HN 0.363 nan 8.270 nan 0.000 0.454 36 V N 5.828 125.646 119.914 -0.160 0.000 2.448 36 V HA 0.354 4.474 4.120 -0.000 0.000 0.295 36 V C -0.542 175.507 176.094 -0.075 0.000 1.025 36 V CA -0.947 61.295 62.300 -0.097 0.000 0.859 36 V CB 1.924 33.745 31.823 -0.004 0.000 0.988 36 V HN 0.559 nan 8.190 nan 0.000 0.431 37 V N 6.640 126.517 119.914 -0.060 0.000 2.348 37 V HA 0.387 4.506 4.120 -0.000 0.000 0.270 37 V C 0.149 176.255 176.094 0.020 0.000 1.037 37 V CA -0.265 62.039 62.300 0.007 0.000 0.872 37 V CB 1.146 32.983 31.823 0.022 0.000 1.002 37 V HN 0.668 nan 8.190 nan 0.000 0.464 38 I N 5.193 125.810 120.570 0.079 0.000 2.379 38 I HA 0.190 4.360 4.170 -0.000 0.000 0.290 38 I C 0.340 176.519 176.117 0.104 0.000 1.063 38 I CA 0.259 61.642 61.300 0.139 0.000 1.351 38 I CB 0.591 38.746 38.000 0.260 0.000 1.410 38 I HN 0.645 nan 8.210 nan 0.000 0.505 39 C N 7.126 126.465 119.300 0.065 0.000 2.271 39 C HA 0.641 5.101 4.460 -0.000 0.000 0.323 39 C C -0.698 174.347 174.990 0.091 0.000 1.245 39 C CA 0.008 59.028 59.018 0.003 0.000 1.548 39 C CB -0.147 27.582 27.740 -0.018 0.000 2.214 39 C HN 0.831 nan 8.230 nan 0.000 0.477 40 D N 2.452 122.943 120.400 0.152 0.000 2.653 40 D HA 0.243 4.883 4.640 -0.000 0.000 0.258 40 D C 0.018 176.468 176.300 0.251 0.000 1.252 40 D CA -0.407 53.729 54.000 0.225 0.000 0.777 40 D CB 1.696 42.680 40.800 0.306 0.000 1.339 40 D HN 0.693 nan 8.370 nan 0.000 0.422 41 K N -0.003 120.499 120.400 0.170 0.000 2.400 41 K HA 0.089 4.409 4.320 -0.000 0.000 0.194 41 K C 0.236 176.923 176.600 0.145 0.000 1.033 41 K CA 0.060 56.437 56.287 0.149 0.000 1.021 41 K CB 0.339 32.886 32.500 0.079 0.000 0.808 41 K HN 0.039 nan 8.250 nan 0.000 0.505 42 D N 2.507 122.984 120.400 0.127 0.000 2.483 42 D HA 0.039 4.679 4.640 -0.000 0.000 0.220 42 D C 0.202 176.442 176.300 -0.100 0.000 1.173 42 D CA -0.100 53.917 54.000 0.029 0.000 0.964 42 D CB 0.742 41.552 40.800 0.016 0.000 1.046 42 D HN 0.182 nan 8.370 nan 0.000 0.517 43 E N 0.939 121.068 120.200 -0.118 0.000 2.072 43 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 43 E C 1.828 178.169 176.600 -0.432 0.000 0.985 43 E CA 0.982 57.127 56.400 -0.425 0.000 0.801 43 E CB 0.079 29.723 29.700 -0.093 0.000 0.750 43 E HN 0.517 nan 8.360 nan 0.000 0.452 44 S N 0.490 116.065 115.700 -0.208 0.000 2.370 44 S HA -0.141 4.329 4.470 -0.000 0.000 0.226 44 S C 2.149 176.648 174.600 -0.169 0.000 1.033 44 S CA 1.525 59.633 58.200 -0.153 0.000 1.011 44 S CB -0.581 62.570 63.200 -0.082 0.000 0.852 44 S HN 0.310 nan 8.310 nan 0.000 0.457 45 G N 0.506 109.208 108.800 -0.163 0.000 2.404 45 G HA2 0.103 4.063 3.960 -0.000 0.000 0.215 45 G HA3 0.103 4.063 3.960 -0.000 0.000 0.215 45 G C 1.534 176.321 174.900 -0.189 0.000 1.174 45 G CA 0.679 45.703 45.100 -0.126 0.000 0.780 45 G HN 0.679 nan 8.290 nan 0.000 0.537 46 G N 0.524 109.100 108.800 -0.374 0.000 2.418 46 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.217 46 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.217 46 G C 1.938 176.577 174.900 -0.436 0.000 1.158 46 G CA 0.652 45.463 45.100 -0.482 0.000 0.771 46 G HN 0.425 nan 8.290 nan 0.000 0.545 47 R N 0.497 120.660 120.500 -0.562 0.000 2.115 47 R HA 0.111 4.451 4.340 -0.000 0.000 0.230 47 R C 2.927 179.164 176.300 -0.105 0.000 1.111 47 R CA 0.937 56.895 56.100 -0.236 0.000 0.976 47 R CB -0.293 29.890 30.300 -0.194 0.000 0.870 47 R HN 0.355 nan 8.270 nan 0.000 0.445 48 A N 1.311 124.064 122.820 -0.112 0.000 1.897 48 A HA -0.116 4.204 4.320 -0.000 0.000 0.215 48 A C 2.060 179.631 177.584 -0.022 0.000 1.181 48 A CA 0.819 52.825 52.037 -0.052 0.000 0.620 48 A CB -0.331 18.639 19.000 -0.049 0.000 0.821 48 A HN 0.123 nan 8.150 nan 0.000 0.443 49 L N 0.328 121.536 121.223 -0.025 0.000 2.017 49 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 49 L C 2.442 179.330 176.870 0.031 0.000 1.073 49 L CA 2.536 57.383 54.840 0.012 0.000 0.745 49 L CB -0.723 41.350 42.059 0.023 0.000 0.894 49 L HN 0.672 nan 8.230 nan 0.000 0.432 50 E N -1.170 119.053 120.200 0.038 0.000 2.077 50 E HA -0.304 4.046 4.350 -0.000 0.000 0.193 50 E C 2.053 178.683 176.600 0.050 0.000 0.989 50 E CA 1.728 58.169 56.400 0.069 0.000 0.800 50 E CB 0.050 29.821 29.700 0.119 0.000 0.746 50 E HN 0.640 nan 8.360 nan 0.000 0.452 51 Q N 1.237 121.056 119.800 0.031 0.000 2.124 51 Q HA -0.209 4.130 4.340 -0.000 0.000 0.202 51 Q C 1.791 177.806 176.000 0.026 0.000 0.977 51 Q CA 1.812 57.631 55.803 0.027 0.000 0.850 51 Q CB -0.721 28.026 28.738 0.014 0.000 0.901 51 Q HN 0.623 nan 8.270 nan 0.000 0.429 52 E N -0.827 119.387 120.200 0.024 0.000 2.076 52 E HA 0.046 4.396 4.350 -0.000 0.000 0.190 52 E C 0.011 176.628 176.600 0.029 0.000 0.979 52 E CA 0.195 56.609 56.400 0.024 0.000 0.807 52 E CB 0.120 29.834 29.700 0.023 0.000 0.761 52 E HN 0.596 nan 8.360 nan 0.000 0.454 53 L N 1.928 123.172 121.223 0.035 0.000 2.264 53 L HA 0.247 4.587 4.340 -0.000 0.000 0.287 53 L C -1.948 174.945 176.870 0.038 0.000 1.039 53 L CA -1.738 53.124 54.840 0.037 0.000 0.829 53 L CB 1.299 43.384 42.059 0.044 0.000 1.211 53 L HN -0.028 nan 8.230 nan 0.000 0.427 54 P HA -0.132 nan 4.420 nan 0.000 0.218 54 P C 1.479 178.796 177.300 0.028 0.000 1.148 54 P CA 0.884 64.003 63.100 0.033 0.000 0.822 54 P CB 0.323 32.040 31.700 0.028 0.000 0.784 55 G N -1.199 107.613 108.800 0.021 0.000 2.744 55 G HA2 0.171 4.131 3.960 -0.000 0.000 0.211 55 G HA3 0.171 4.131 3.960 -0.000 0.000 0.211 55 G C 0.465 175.358 174.900 -0.012 0.000 1.143 55 G CA 0.384 45.485 45.100 0.000 0.000 0.788 55 G HN 0.446 nan 8.290 nan 0.000 0.534 56 A N -0.063 122.770 122.820 0.021 0.000 2.337 56 A HA 0.737 5.056 4.320 -0.000 0.000 0.329 56 A C -0.449 177.176 177.584 0.069 0.000 1.146 56 A CA -0.454 51.604 52.037 0.036 0.000 0.800 56 A CB 1.803 20.839 19.000 0.060 0.000 1.220 56 A HN 0.923 nan 8.150 nan 0.000 0.472 57 V N -0.156 119.811 119.914 0.088 0.000 2.823 57 V HA 0.866 4.985 4.120 -0.000 0.000 0.312 57 V C -0.965 175.238 176.094 0.183 0.000 1.072 57 V CA -0.902 61.485 62.300 0.145 0.000 0.937 57 V CB 1.602 33.536 31.823 0.185 0.000 1.013 57 V HN 0.983 nan 8.190 nan 0.000 0.430 58 F N 4.740 124.721 119.950 0.052 0.000 2.427 58 F HA 0.810 5.337 4.527 -0.000 0.000 0.346 58 F C -0.565 175.258 175.800 0.037 0.000 1.120 58 F CA -1.325 56.698 58.000 0.039 0.000 1.033 58 F CB 1.132 40.150 39.000 0.031 0.000 1.126 58 F HN 0.540 nan 8.300 nan 0.000 0.462 59 I N 7.601 127.708 120.570 -0.771 0.000 2.418 59 I HA 0.213 4.383 4.170 -0.000 0.000 0.287 59 I C -0.988 174.479 176.117 -1.083 0.000 1.008 59 I CA -1.234 59.616 61.300 -0.751 0.000 1.104 59 I CB 1.716 39.530 38.000 -0.311 0.000 1.264 59 I HN 0.469 nan 8.210 nan 0.000 0.438 60 L N 7.554 128.206 121.223 -0.951 0.000 2.534 60 L HA 0.202 4.542 4.340 -0.000 0.000 0.271 60 L C -0.515 176.220 176.870 -0.224 0.000 1.178 60 L CA 0.663 55.219 54.840 -0.474 0.000 0.907 60 L CB 0.398 42.393 42.059 -0.107 0.000 1.164 60 L HN 0.801 nan 8.230 nan 0.000 0.482 61 C N 5.244 124.475 119.300 -0.116 0.000 2.947 61 C HA 0.360 4.820 4.460 -0.000 0.000 0.401 61 C C -1.102 173.887 174.990 -0.002 0.000 1.019 61 C CA -0.988 57.993 59.018 -0.061 0.000 1.230 61 C CB 0.965 28.654 27.740 -0.086 0.000 1.644 61 C HN 0.886 nan 8.230 nan 0.000 0.523 62 D N 3.237 123.642 120.400 0.007 0.000 2.347 62 D HA 0.273 4.912 4.640 -0.000 0.000 0.235 62 D C 1.295 177.607 176.300 0.019 0.000 1.149 62 D CA -0.165 53.848 54.000 0.022 0.000 0.850 62 D CB 1.662 42.476 40.800 0.023 0.000 1.061 62 D HN 0.645 nan 8.370 nan 0.000 0.487 63 V N 2.032 121.962 119.914 0.028 0.000 2.913 63 V HA -0.126 3.993 4.120 -0.000 0.000 0.260 63 V C 1.831 177.947 176.094 0.038 0.000 1.098 63 V CA 1.876 64.194 62.300 0.029 0.000 1.121 63 V CB -1.526 30.319 31.823 0.036 0.000 0.714 63 V HN 0.680 nan 8.190 nan 0.000 0.487 64 T N -3.223 111.355 114.554 0.039 0.000 3.085 64 T HA 0.041 4.391 4.350 -0.000 0.000 0.263 64 T C 0.867 175.588 174.700 0.035 0.000 1.127 64 T CA 0.328 62.453 62.100 0.043 0.000 1.103 64 T CB -0.231 68.661 68.868 0.040 0.000 0.921 64 T HN 0.498 nan 8.240 nan 0.000 0.510 65 Q N 1.329 121.145 119.800 0.026 0.000 2.372 65 Q HA 0.361 4.700 4.340 -0.000 0.000 0.259 65 Q C 0.720 176.729 176.000 0.015 0.000 0.993 65 Q CA -0.234 55.581 55.803 0.019 0.000 0.854 65 Q CB 1.768 30.513 28.738 0.013 0.000 1.231 65 Q HN 0.527 nan 8.270 nan 0.000 0.462 66 E N 2.039 122.250 120.200 0.019 0.000 2.118 66 E HA -0.216 4.134 4.350 -0.000 0.000 0.195 66 E C -0.016 176.587 176.600 0.004 0.000 0.992 66 E CA 1.332 57.742 56.400 0.016 0.000 0.804 66 E CB 0.575 30.288 29.700 0.022 0.000 0.741 66 E HN 0.511 nan 8.360 nan 0.000 0.458 67 D N 0.297 120.698 120.400 0.002 0.000 2.224 67 D HA -0.105 4.534 4.640 -0.000 0.000 0.205 67 D C 1.322 177.615 176.300 -0.012 0.000 0.965 67 D CA 0.740 54.737 54.000 -0.004 0.000 0.852 67 D CB -0.228 40.571 40.800 -0.003 0.000 0.947 67 D HN 0.156 nan 8.370 nan 0.000 0.494 68 D N -0.513 119.880 120.400 -0.011 0.000 2.117 68 D HA -0.100 4.539 4.640 -0.000 0.000 0.197 68 D C 2.084 178.367 176.300 -0.029 0.000 0.987 68 D CA 0.584 54.571 54.000 -0.022 0.000 0.829 68 D CB 0.026 40.817 40.800 -0.016 0.000 0.961 68 D HN 0.052 nan 8.370 nan 0.000 0.460 69 V N 0.443 120.346 119.914 -0.019 0.000 2.453 69 V HA -0.162 3.958 4.120 -0.000 0.000 0.247 69 V C 2.181 178.260 176.094 -0.024 0.000 1.048 69 V CA 1.268 63.555 62.300 -0.022 0.000 1.049 69 V CB -0.342 31.473 31.823 -0.015 0.000 0.672 69 V HN 0.138 nan 8.190 nan 0.000 0.457 70 K N 0.154 120.544 120.400 -0.017 0.000 2.032 70 K HA -0.180 4.140 4.320 -0.000 0.000 0.209 70 K C 2.288 178.873 176.600 -0.025 0.000 1.048 70 K CA 2.067 58.346 56.287 -0.013 0.000 0.927 70 K CB -0.512 31.983 32.500 -0.007 0.000 0.712 70 K HN 0.434 nan 8.250 nan 0.000 0.441 71 T N 1.963 116.497 114.554 -0.033 0.000 2.746 71 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 71 T C 1.784 176.445 174.700 -0.065 0.000 1.039 71 T CA 1.174 63.246 62.100 -0.047 0.000 1.142 71 T CB -0.223 68.616 68.868 -0.048 0.000 0.866 71 T HN 0.156 nan 8.240 nan 0.000 0.444 72 L N 1.161 122.345 121.223 -0.066 0.000 2.012 72 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 72 L C 2.401 179.222 176.870 -0.082 0.000 1.073 72 L CA 1.622 56.416 54.840 -0.078 0.000 0.748 72 L CB -0.553 41.464 42.059 -0.070 0.000 0.891 72 L HN 0.060 nan 8.230 nan 0.000 0.431 73 V N -0.781 119.087 119.914 -0.076 0.000 2.358 73 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 73 V C 2.791 178.779 176.094 -0.177 0.000 1.047 73 V CA 1.759 63.991 62.300 -0.113 0.000 1.035 73 V CB -0.627 31.161 31.823 -0.057 0.000 0.658 73 V HN 0.722 nan 8.190 nan 0.000 0.452 74 S N -0.389 115.241 115.700 -0.116 0.000 2.370 74 S HA -0.250 4.220 4.470 -0.000 0.000 0.226 74 S C 2.011 176.529 174.600 -0.137 0.000 1.033 74 S CA 1.726 59.857 58.200 -0.114 0.000 1.011 74 S CB -0.316 62.849 63.200 -0.058 0.000 0.852 74 S HN 0.600 nan 8.310 nan 0.000 0.457 75 E N 0.549 120.674 120.200 -0.124 0.000 2.106 75 E HA -0.064 4.286 4.350 -0.000 0.000 0.192 75 E C 2.264 178.757 176.600 -0.179 0.000 0.984 75 E CA 1.490 57.804 56.400 -0.143 0.000 0.806 75 E CB -0.897 28.729 29.700 -0.122 0.000 0.750 75 E HN 0.623 nan 8.360 nan 0.000 0.458 76 T N 1.703 116.178 114.554 -0.131 0.000 2.777 76 T HA -0.092 4.258 4.350 -0.000 0.000 0.266 76 T C 1.904 176.544 174.700 -0.101 0.000 1.040 76 T CA 0.661 62.731 62.100 -0.050 0.000 1.141 76 T CB 0.015 68.875 68.868 -0.014 0.000 0.868 76 T HN 0.038 nan 8.240 nan 0.000 0.444 77 I N 1.336 121.776 120.570 -0.217 0.000 2.202 77 I HA -0.052 4.118 4.170 -0.000 0.000 0.242 77 I C 2.602 178.612 176.117 -0.178 0.000 1.091 77 I CA 1.224 62.378 61.300 -0.244 0.000 1.368 77 I CB -1.115 36.619 38.000 -0.444 0.000 1.058 77 I HN 0.220 nan 8.210 nan 0.000 0.410 78 R N 1.003 121.393 120.500 -0.183 0.000 2.091 78 R HA -0.176 4.164 4.340 -0.000 0.000 0.238 78 R C 2.393 178.557 176.300 -0.226 0.000 1.136 78 R CA 1.581 57.583 56.100 -0.163 0.000 0.959 78 R CB -0.058 30.153 30.300 -0.148 0.000 0.856 78 R HN 0.298 nan 8.270 nan 0.000 0.437 79 R N -1.286 118.992 120.500 -0.371 0.000 2.080 79 R HA -0.010 4.330 4.340 -0.000 0.000 0.222 79 R C 1.440 177.317 176.300 -0.705 0.000 1.107 79 R CA 1.187 56.897 56.100 -0.650 0.000 0.980 79 R CB 0.099 29.710 30.300 -1.147 0.000 0.879 79 R HN 0.245 nan 8.270 nan 0.000 0.439 80 F N -1.692 118.218 119.950 -0.067 0.000 2.724 80 F HA 0.360 4.887 4.527 -0.000 0.000 0.306 80 F C 1.474 177.238 175.800 -0.060 0.000 1.100 80 F CA 0.311 58.276 58.000 -0.059 0.000 1.255 80 F CB 0.652 39.616 39.000 -0.061 0.000 1.072 80 F HN 0.180 nan 8.300 nan 0.000 0.589 81 G N 1.374 110.191 108.800 0.029 0.000 2.179 81 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.260 81 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.260 81 G C 0.407 175.316 174.900 0.014 0.000 0.977 81 G CA 0.349 45.454 45.100 0.008 0.000 0.641 81 G HN 0.580 nan 8.290 nan 0.000 0.533 82 R N -1.946 118.566 120.500 0.019 0.000 2.712 82 R HA 0.794 5.133 4.340 -0.000 0.000 0.272 82 R C -2.155 174.139 176.300 -0.010 0.000 1.032 82 R CA -1.163 54.944 56.100 0.011 0.000 0.874 82 R CB 1.086 31.396 30.300 0.018 0.000 1.256 82 R HN 0.803 nan 8.270 nan 0.000 0.468 83 L N 1.349 122.572 121.223 -0.001 0.000 2.476 83 L HA 0.440 4.780 4.340 -0.000 0.000 0.269 83 L C -0.900 175.982 176.870 0.019 0.000 0.965 83 L CA -0.076 54.760 54.840 -0.008 0.000 0.845 83 L CB 2.203 44.245 42.059 -0.029 0.000 1.259 83 L HN 0.859 nan 8.230 nan 0.000 0.403 84 D N 2.440 122.841 120.400 0.002 0.000 2.379 84 D HA 0.148 4.788 4.640 -0.000 0.000 0.218 84 D C -0.227 176.127 176.300 0.090 0.000 1.006 84 D CA 0.528 54.547 54.000 0.031 0.000 0.893 84 D CB 0.997 41.776 40.800 -0.036 0.000 1.019 84 D HN 0.415 nan 8.370 nan 0.000 0.503 85 C N 1.208 120.539 119.300 0.050 0.000 2.811 85 C HA 0.482 4.942 4.460 -0.000 0.000 0.352 85 C C -1.302 173.644 174.990 -0.073 0.000 1.098 85 C CA -0.473 58.552 59.018 0.012 0.000 1.295 85 C CB 0.894 28.644 27.740 0.016 0.000 1.758 85 C HN -0.098 nan 8.230 nan 0.000 0.488 86 V N 6.264 126.146 119.914 -0.053 0.000 2.409 86 V HA 0.480 4.600 4.120 -0.000 0.000 0.291 86 V C -0.221 175.840 176.094 -0.055 0.000 1.020 86 V CA -0.402 61.862 62.300 -0.060 0.000 0.848 86 V CB 1.683 33.489 31.823 -0.029 0.000 0.990 86 V HN 0.705 nan 8.190 nan 0.000 0.430 87 V N 5.196 125.066 119.914 -0.073 0.000 2.311 87 V HA 0.356 4.476 4.120 -0.000 0.000 0.275 87 V C 0.230 176.326 176.094 0.004 0.000 1.022 87 V CA -0.733 61.553 62.300 -0.025 0.000 0.830 87 V CB 1.144 32.957 31.823 -0.017 0.000 1.012 87 V HN 0.809 nan 8.190 nan 0.000 0.452 88 N N 4.289 123.001 118.700 0.020 0.000 2.555 88 N HA 0.112 4.851 4.740 -0.000 0.000 0.244 88 N C 0.635 176.174 175.510 0.048 0.000 1.114 88 N CA 0.043 53.112 53.050 0.031 0.000 0.963 88 N CB 0.855 39.361 38.487 0.030 0.000 1.276 88 N HN 0.691 nan 8.380 nan 0.000 0.510 89 N N 1.072 119.806 118.700 0.056 0.000 2.250 89 N HA 0.065 4.805 4.740 -0.000 0.000 0.190 89 N C 0.095 175.655 175.510 0.084 0.000 1.116 89 N CA -0.263 52.831 53.050 0.073 0.000 0.881 89 N CB 0.411 38.945 38.487 0.078 0.000 1.006 89 N HN 0.423 nan 8.380 nan 0.000 0.491 90 A N -0.028 122.839 122.820 0.078 0.000 2.565 90 A HA 0.504 4.824 4.320 -0.000 0.000 0.237 90 A C 0.675 178.323 177.584 0.106 0.000 1.053 90 A CA 0.820 52.910 52.037 0.089 0.000 0.755 90 A CB -0.577 18.468 19.000 0.075 0.000 0.980 90 A HN 0.470 nan 8.150 nan 0.000 0.506 91 G N 0.324 109.206 108.800 0.136 0.000 2.368 91 G HA2 0.464 4.424 3.960 -0.000 0.000 0.301 91 G HA3 0.464 4.424 3.960 -0.000 0.000 0.301 91 G C -1.494 173.559 174.900 0.256 0.000 1.640 91 G CA -0.606 44.601 45.100 0.179 0.000 0.941 91 G HN 1.410 nan 8.290 nan 0.000 0.695 92 H N 0.498 119.666 119.070 0.163 0.000 2.529 92 H HA 0.664 5.220 4.556 -0.000 0.000 0.348 92 H C -0.920 174.516 175.328 0.179 0.000 1.079 92 H CA -0.716 55.417 56.048 0.143 0.000 1.198 92 H CB 1.511 31.332 29.762 0.098 0.000 1.521 92 H HN 0.546 nan 8.280 nan 0.000 0.514 93 H N 6.723 125.479 119.070 -0.523 0.000 2.690 93 H HA 0.294 4.850 4.556 -0.000 0.000 0.289 93 H C -2.387 172.397 175.328 -0.905 0.000 1.089 93 H CA -2.348 53.202 56.048 -0.830 0.000 1.299 93 H CB 0.548 29.809 29.762 -0.834 0.000 1.405 93 H HN 0.581 nan 8.280 nan 0.000 0.463 94 P HA 0.108 nan 4.420 nan 0.000 0.273 94 P C -2.413 174.850 177.300 -0.061 0.000 1.250 94 P CA -1.081 61.900 63.100 -0.199 0.000 0.793 94 P CB -0.069 31.611 31.700 -0.032 0.000 1.011 95 P HA 0.147 nan 4.420 nan 0.000 0.271 95 P C -2.468 174.816 177.300 -0.027 0.000 1.244 95 P CA -1.029 62.040 63.100 -0.052 0.000 0.793 95 P CB -1.251 30.434 31.700 -0.025 0.000 0.984 96 P HA 0.091 nan 4.420 nan 0.000 0.268 96 P C -0.703 176.592 177.300 -0.008 0.000 1.204 96 P CA 0.515 63.606 63.100 -0.015 0.000 0.768 96 P CB 0.107 31.793 31.700 -0.024 0.000 0.842 97 Q N 1.754 121.553 119.800 -0.003 0.000 2.271 97 Q HA 0.546 4.886 4.340 -0.000 0.000 0.268 97 Q C -0.728 175.269 176.000 -0.005 0.000 1.021 97 Q CA -1.108 54.692 55.803 -0.005 0.000 0.802 97 Q CB 2.042 30.775 28.738 -0.009 0.000 1.282 97 Q HN 0.226 nan 8.270 nan 0.000 0.431 98 R N 2.163 122.662 120.500 -0.002 0.000 2.738 98 R HA 0.120 4.460 4.340 -0.000 0.000 0.268 98 R C -1.610 174.690 176.300 -0.001 0.000 1.062 98 R CA -1.159 54.941 56.100 0.000 0.000 1.158 98 R CB 0.096 30.398 30.300 0.003 0.000 1.046 98 R HN 0.472 nan 8.270 nan 0.000 0.493 99 P HA -0.162 nan 4.420 nan 0.000 0.216 99 P C 0.159 177.468 177.300 0.014 0.000 1.150 99 P CA 1.271 64.374 63.100 0.005 0.000 0.837 99 P CB 0.242 31.949 31.700 0.012 0.000 0.786 100 E N 0.190 120.399 120.200 0.014 0.000 2.209 100 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 100 E C 1.579 178.189 176.600 0.017 0.000 0.993 100 E CA 1.155 57.565 56.400 0.017 0.000 0.819 100 E CB -0.793 28.914 29.700 0.013 0.000 0.745 100 E HN 0.591 nan 8.360 nan 0.000 0.477 101 E N 0.837 121.045 120.200 0.013 0.000 2.476 101 E HA 0.022 4.372 4.350 -0.000 0.000 0.196 101 E C 0.041 176.649 176.600 0.015 0.000 1.029 101 E CA 0.053 56.461 56.400 0.013 0.000 0.896 101 E CB 0.101 29.806 29.700 0.008 0.000 1.012 101 E HN 0.141 nan 8.360 nan 0.000 0.475 102 T N 0.007 114.570 114.554 0.015 0.000 2.874 102 T HA 0.435 4.785 4.350 -0.000 0.000 0.281 102 T C 0.320 175.049 174.700 0.048 0.000 0.994 102 T CA -0.392 61.720 62.100 0.021 0.000 1.015 102 T CB 1.671 70.536 68.868 -0.005 0.000 1.028 102 T HN 0.165 nan 8.240 nan 0.000 0.523 103 S N 0.032 115.774 115.700 0.070 0.000 2.599 103 S HA 0.705 5.174 4.470 -0.000 0.000 0.294 103 S C 1.309 175.994 174.600 0.143 0.000 1.094 103 S CA -0.585 57.667 58.200 0.086 0.000 0.931 103 S CB 1.415 64.654 63.200 0.065 0.000 1.093 103 S HN 1.096 nan 8.310 nan 0.000 0.488 104 A N 0.841 123.735 122.820 0.124 0.000 1.933 104 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 104 A C 2.141 179.794 177.584 0.115 0.000 1.175 104 A CA 1.765 53.878 52.037 0.126 0.000 0.628 104 A CB -1.042 17.988 19.000 0.049 0.000 0.814 104 A HN 0.749 nan 8.150 nan 0.000 0.444 105 Q N -0.054 119.797 119.800 0.085 0.000 2.050 105 Q HA -0.068 4.271 4.340 -0.000 0.000 0.202 105 Q C 2.093 178.154 176.000 0.101 0.000 0.980 105 Q CA 2.056 57.902 55.803 0.071 0.000 0.840 105 Q CB -1.223 27.545 28.738 0.050 0.000 0.898 105 Q HN 0.526 nan 8.270 nan 0.000 0.424 106 G N -0.578 108.290 108.800 0.113 0.000 2.440 106 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.218 106 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.218 106 G C 1.498 176.507 174.900 0.183 0.000 1.154 106 G CA 0.617 45.788 45.100 0.119 0.000 0.767 106 G HN 0.455 nan 8.290 nan 0.000 0.552 107 F N 1.094 121.063 119.950 0.031 0.000 2.102 107 F HA -0.071 4.456 4.527 -0.000 0.000 0.298 107 F C 3.115 178.928 175.800 0.021 0.000 1.105 107 F CA 1.033 59.049 58.000 0.026 0.000 1.239 107 F CB 0.086 39.096 39.000 0.016 0.000 0.991 107 F HN 0.024 nan 8.300 nan 0.000 0.474 108 R N 0.123 120.749 120.500 0.209 0.000 2.091 108 R HA -0.226 4.114 4.340 -0.000 0.000 0.238 108 R C 2.090 178.449 176.300 0.100 0.000 1.136 108 R CA 2.030 58.176 56.100 0.075 0.000 0.959 108 R CB -0.612 29.701 30.300 0.021 0.000 0.856 108 R HN 0.475 nan 8.270 nan 0.000 0.437 109 Q N 0.226 120.093 119.800 0.112 0.000 2.084 109 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 109 Q C 2.068 178.138 176.000 0.116 0.000 0.978 109 Q CA 1.090 56.949 55.803 0.094 0.000 0.844 109 Q CB -0.135 28.652 28.738 0.083 0.000 0.898 109 Q HN 0.156 nan 8.270 nan 0.000 0.426 110 L N 0.380 121.697 121.223 0.157 0.000 2.093 110 L HA -0.109 4.230 4.340 -0.000 0.000 0.208 110 L C 1.837 178.799 176.870 0.153 0.000 1.085 110 L CA 1.436 56.375 54.840 0.164 0.000 0.755 110 L CB -0.272 41.884 42.059 0.162 0.000 0.904 110 L HN 0.212 nan 8.230 nan 0.000 0.435 111 L N -1.016 120.312 121.223 0.175 0.000 2.083 111 L HA -0.171 4.168 4.340 -0.000 0.000 0.209 111 L C 2.586 179.499 176.870 0.073 0.000 1.083 111 L CA 0.851 55.761 54.840 0.117 0.000 0.752 111 L CB -0.599 41.508 42.059 0.080 0.000 0.899 111 L HN 0.249 nan 8.230 nan 0.000 0.433 112 E N -0.023 120.220 120.200 0.071 0.000 2.038 112 E HA -0.241 4.108 4.350 -0.000 0.000 0.195 112 E C 2.081 178.722 176.600 0.070 0.000 1.000 112 E CA 1.308 57.743 56.400 0.059 0.000 0.803 112 E CB -0.350 29.381 29.700 0.053 0.000 0.750 112 E HN 0.243 nan 8.360 nan 0.000 0.448 113 L N 1.665 122.937 121.223 0.081 0.000 2.007 113 L HA -0.093 4.246 4.340 -0.000 0.000 0.205 113 L C 1.579 178.503 176.870 0.089 0.000 1.073 113 L CA 1.795 56.688 54.840 0.087 0.000 0.744 113 L CB -0.769 41.352 42.059 0.104 0.000 0.898 113 L HN -0.004 nan 8.230 nan 0.000 0.435 114 N N -1.020 117.735 118.700 0.092 0.000 2.300 114 N HA -0.072 4.668 4.740 -0.000 0.000 0.179 114 N C 1.567 177.106 175.510 0.049 0.000 1.016 114 N CA 1.341 54.432 53.050 0.070 0.000 0.876 114 N CB -0.019 38.492 38.487 0.040 0.000 0.979 114 N HN 0.328 nan 8.380 nan 0.000 0.432 115 L N -0.197 121.058 121.223 0.053 0.000 2.453 115 L HA 0.315 4.655 4.340 -0.000 0.000 0.190 115 L C 1.635 178.554 176.870 0.081 0.000 1.093 115 L CA 0.797 55.666 54.840 0.048 0.000 0.834 115 L CB -0.509 41.565 42.059 0.024 0.000 1.090 115 L HN -0.066 nan 8.230 nan 0.000 0.489 116 L N -0.194 121.073 121.223 0.074 0.000 2.291 116 L HA 0.022 4.362 4.340 -0.000 0.000 0.214 116 L C 2.366 179.337 176.870 0.168 0.000 1.120 116 L CA 0.935 55.846 54.840 0.119 0.000 0.799 116 L CB -1.131 40.962 42.059 0.057 0.000 0.925 116 L HN 0.474 nan 8.230 nan 0.000 0.446 117 G N -0.432 108.434 108.800 0.110 0.000 2.418 117 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 117 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 117 G C 1.598 176.546 174.900 0.080 0.000 1.158 117 G CA 1.222 46.374 45.100 0.088 0.000 0.771 117 G HN 0.233 nan 8.290 nan 0.000 0.545 118 T N -0.161 114.446 114.554 0.088 0.000 2.746 118 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 118 T C 1.933 176.682 174.700 0.083 0.000 1.039 118 T CA 1.371 63.514 62.100 0.072 0.000 1.142 118 T CB -0.305 68.606 68.868 0.071 0.000 0.866 118 T HN 0.416 nan 8.240 nan 0.000 0.444 119 Y N 1.887 122.191 120.300 0.007 0.000 2.145 119 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 119 Y C 2.561 178.463 175.900 0.003 0.000 1.145 119 Y CA 1.714 59.815 58.100 0.003 0.000 1.148 119 Y CB -0.820 37.640 38.460 0.001 0.000 0.981 119 Y HN 0.074 nan 8.280 nan 0.000 0.507 120 T N 1.439 115.950 114.554 -0.073 0.000 2.674 120 T HA -0.187 4.163 4.350 -0.000 0.000 0.265 120 T C 1.773 176.372 174.700 -0.167 0.000 1.039 120 T CA 1.622 63.624 62.100 -0.162 0.000 1.150 120 T CB -0.718 68.170 68.868 0.034 0.000 0.864 120 T HN 0.338 nan 8.240 nan 0.000 0.427 121 L N 1.158 122.333 121.223 -0.079 0.000 2.046 121 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 121 L C 2.428 179.250 176.870 -0.080 0.000 1.077 121 L CA 1.914 56.718 54.840 -0.060 0.000 0.747 121 L CB -1.335 40.709 42.059 -0.026 0.000 0.896 121 L HN 0.205 nan 8.230 nan 0.000 0.432 122 T N -0.471 114.024 114.554 -0.099 0.000 2.708 122 T HA -0.244 4.106 4.350 -0.000 0.000 0.266 122 T C 1.852 176.468 174.700 -0.140 0.000 1.037 122 T CA 1.813 63.857 62.100 -0.093 0.000 1.146 122 T CB -0.216 68.609 68.868 -0.071 0.000 0.865 122 T HN 0.349 nan 8.240 nan 0.000 0.435 123 K N 0.871 121.114 120.400 -0.262 0.000 2.032 123 K HA -0.027 4.293 4.320 -0.000 0.000 0.209 123 K C 2.147 178.650 176.600 -0.162 0.000 1.048 123 K CA 1.271 57.389 56.287 -0.281 0.000 0.927 123 K CB -0.382 31.823 32.500 -0.492 0.000 0.712 123 K HN 0.266 nan 8.250 nan 0.000 0.441 124 L N 0.040 121.190 121.223 -0.123 0.000 2.201 124 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 124 L C 2.444 179.345 176.870 0.051 0.000 1.105 124 L CA 0.960 55.778 54.840 -0.036 0.000 0.775 124 L CB -0.356 41.692 42.059 -0.018 0.000 0.913 124 L HN 0.312 nan 8.230 nan 0.000 0.440 125 A N -0.417 122.424 122.820 0.035 0.000 2.072 125 A HA -0.005 4.314 4.320 -0.000 0.000 0.216 125 A C 2.221 179.863 177.584 0.097 0.000 1.156 125 A CA 0.536 52.645 52.037 0.119 0.000 0.701 125 A CB -0.340 18.685 19.000 0.042 0.000 0.816 125 A HN 0.308 nan 8.150 nan 0.000 0.458 126 L N -0.310 120.899 121.223 -0.024 0.000 2.083 126 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 126 L C -0.592 176.190 176.870 -0.148 0.000 1.083 126 L CA 1.371 56.161 54.840 -0.084 0.000 0.752 126 L CB -1.160 40.822 42.059 -0.128 0.000 0.899 126 L HN 0.241 nan 8.230 nan 0.000 0.433 127 P HA -0.189 nan 4.420 nan 0.000 0.218 127 P C 0.886 177.956 177.300 -0.383 0.000 1.148 127 P CA 1.572 64.443 63.100 -0.382 0.000 0.822 127 P CB -0.024 31.344 31.700 -0.554 0.000 0.784 128 Y N -1.520 118.745 120.300 -0.059 0.000 2.347 128 Y HA 0.042 4.592 4.550 -0.000 0.000 0.294 128 Y C 2.293 178.174 175.900 -0.031 0.000 1.117 128 Y CA 0.305 58.383 58.100 -0.038 0.000 1.184 128 Y CB -1.048 37.394 38.460 -0.030 0.000 1.047 128 Y HN -0.202 nan 8.280 nan 0.000 0.546 129 L N -0.107 121.183 121.223 0.111 0.000 2.042 129 L HA -0.250 4.090 4.340 -0.000 0.000 0.210 129 L C 2.438 179.324 176.870 0.027 0.000 1.076 129 L CA 1.453 56.327 54.840 0.056 0.000 0.749 129 L CB -0.503 41.574 42.059 0.030 0.000 0.893 129 L HN 0.160 nan 8.230 nan 0.000 0.432 130 R N 0.177 120.663 120.500 -0.023 0.000 2.091 130 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 130 R C 2.341 178.654 176.300 0.021 0.000 1.136 130 R CA 1.563 57.652 56.100 -0.019 0.000 0.959 130 R CB -0.224 30.008 30.300 -0.114 0.000 0.856 130 R HN 0.279 nan 8.270 nan 0.000 0.437 131 K N -0.030 120.377 120.400 0.012 0.000 2.097 131 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 131 K C 2.006 178.632 176.600 0.043 0.000 1.049 131 K CA 1.722 58.027 56.287 0.031 0.000 0.933 131 K CB 0.068 32.594 32.500 0.044 0.000 0.717 131 K HN 0.205 nan 8.250 nan 0.000 0.442 132 S N 0.046 115.776 115.700 0.050 0.000 2.575 132 S HA 0.006 4.475 4.470 -0.000 0.000 0.215 132 S C 0.109 174.733 174.600 0.041 0.000 0.966 132 S CA -0.264 57.959 58.200 0.040 0.000 0.911 132 S CB 0.215 63.438 63.200 0.038 0.000 0.780 132 S HN 0.163 nan 8.310 nan 0.000 0.514 133 Q N 0.667 120.497 119.800 0.050 0.000 2.451 133 Q HA -0.129 4.211 4.340 -0.000 0.000 0.305 133 Q C 0.580 176.618 176.000 0.064 0.000 1.345 133 Q CA 0.808 56.647 55.803 0.059 0.000 0.854 133 Q CB -2.408 26.363 28.738 0.056 0.000 1.162 133 Q HN 0.754 nan 8.270 nan 0.000 0.440 134 G N 1.100 109.937 108.800 0.062 0.000 2.508 134 G HA2 0.454 4.414 3.960 -0.000 0.000 0.278 134 G HA3 0.454 4.414 3.960 -0.000 0.000 0.278 134 G C 0.223 175.165 174.900 0.070 0.000 1.389 134 G CA 0.162 45.308 45.100 0.076 0.000 1.050 134 G HN 0.517 nan 8.290 nan 0.000 0.522 135 N N -3.356 115.386 118.700 0.070 0.000 2.494 135 N HA 0.520 5.260 4.740 -0.000 0.000 0.270 135 N C -1.596 173.932 175.510 0.031 0.000 1.285 135 N CA -0.872 52.207 53.050 0.048 0.000 0.812 135 N CB 2.291 40.807 38.487 0.049 0.000 1.557 135 N HN 0.387 nan 8.380 nan 0.000 0.487 136 V N 0.813 120.739 119.914 0.021 0.000 2.495 136 V HA 0.529 4.648 4.120 -0.000 0.000 0.298 136 V C -0.484 175.621 176.094 0.018 0.000 1.031 136 V CA -0.578 61.730 62.300 0.012 0.000 0.871 136 V CB 1.130 32.958 31.823 0.009 0.000 0.988 136 V HN 0.655 nan 8.190 nan 0.000 0.432 137 I N 4.561 125.143 120.570 0.020 0.000 2.439 137 I HA 0.431 4.601 4.170 -0.000 0.000 0.283 137 I C -0.571 175.568 176.117 0.037 0.000 1.023 137 I CA -0.404 60.918 61.300 0.037 0.000 1.100 137 I CB 1.594 39.632 38.000 0.063 0.000 1.238 137 I HN 0.540 nan 8.210 nan 0.000 0.445 138 N N 7.028 125.750 118.700 0.036 0.000 2.421 138 N HA 0.433 5.173 4.740 -0.000 0.000 0.285 138 N C -0.640 174.895 175.510 0.042 0.000 1.027 138 N CA -0.519 52.552 53.050 0.036 0.000 0.918 138 N CB 2.311 40.816 38.487 0.030 0.000 1.152 138 N HN 0.352 nan 8.380 nan 0.000 0.485 139 I N 1.231 121.830 120.570 0.048 0.000 2.291 139 I HA 0.162 4.332 4.170 -0.000 0.000 0.290 139 I C 1.250 177.393 176.117 0.043 0.000 1.050 139 I CA 0.055 61.387 61.300 0.055 0.000 1.245 139 I CB 0.086 38.128 38.000 0.070 0.000 1.405 139 I HN 0.401 nan 8.210 nan 0.000 0.478 140 S N 4.550 120.268 115.700 0.031 0.000 3.161 140 S HA 0.599 5.069 4.470 -0.000 0.000 0.214 140 S C 0.170 174.783 174.600 0.023 0.000 1.105 140 S CA -0.155 58.047 58.200 0.003 0.000 1.369 140 S CB 1.002 64.196 63.200 -0.009 0.000 0.959 140 S HN 0.676 nan 8.310 nan 0.000 0.572 141 S N -0.845 114.862 115.700 0.012 0.000 2.556 141 S HA 0.306 4.776 4.470 -0.000 0.000 0.280 141 S C -0.066 174.560 174.600 0.044 0.000 1.141 141 S CA -0.450 57.786 58.200 0.060 0.000 0.883 141 S CB 0.859 64.136 63.200 0.129 0.000 1.103 141 S HN 0.632 nan 8.310 nan 0.000 0.453 142 L N 5.569 126.829 121.223 0.061 0.000 2.129 142 L HA -0.031 4.309 4.340 -0.000 0.000 0.212 142 L C 2.358 179.259 176.870 0.052 0.000 1.087 142 L CA 2.962 57.831 54.840 0.048 0.000 0.757 142 L CB -0.667 41.421 42.059 0.049 0.000 0.896 142 L HN 0.908 nan 8.230 nan 0.000 0.434 143 V N -2.768 117.196 119.914 0.083 0.000 2.759 143 V HA -0.013 4.107 4.120 -0.000 0.000 0.256 143 V C 2.374 178.485 176.094 0.028 0.000 1.080 143 V CA 1.436 63.786 62.300 0.084 0.000 1.101 143 V CB -1.993 29.926 31.823 0.161 0.000 0.698 143 V HN 0.424 nan 8.190 nan 0.000 0.477 144 G N -0.001 108.791 108.800 -0.013 0.000 2.432 144 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.219 144 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.219 144 G C 1.619 176.512 174.900 -0.013 0.000 1.135 144 G CA 1.138 46.212 45.100 -0.043 0.000 0.767 144 G HN 0.882 nan 8.290 nan 0.000 0.550 145 A N 0.666 123.488 122.820 0.003 0.000 1.911 145 A HA 0.307 4.627 4.320 -0.000 0.000 0.212 145 A C 2.195 179.788 177.584 0.015 0.000 1.189 145 A CA 1.218 53.260 52.037 0.009 0.000 0.639 145 A CB -0.113 18.894 19.000 0.012 0.000 0.839 145 A HN 0.717 nan 8.150 nan 0.000 0.449 146 I N -4.867 115.717 120.570 0.024 0.000 4.154 146 I HA 0.542 4.711 4.170 -0.000 0.000 0.334 146 I C 0.767 176.903 176.117 0.032 0.000 1.371 146 I CA 0.119 61.436 61.300 0.028 0.000 1.110 146 I CB 0.039 38.059 38.000 0.034 0.000 1.085 146 I HN 0.405 nan 8.210 nan 0.000 0.398 147 G N 2.686 111.506 108.800 0.033 0.000 2.781 147 G HA2 -0.124 3.835 3.960 -0.000 0.000 0.683 147 G HA3 -0.124 3.835 3.960 -0.000 0.000 0.683 147 G C -0.862 174.072 174.900 0.057 0.000 1.390 147 G CA -0.012 45.111 45.100 0.038 0.000 0.850 147 G HN 0.971 nan 8.290 nan 0.000 0.557 148 Q N -0.929 118.909 119.800 0.064 0.000 2.482 148 Q HA 0.778 5.117 4.340 -0.000 0.000 0.286 148 Q C -0.218 175.817 176.000 0.058 0.000 1.007 148 Q CA -0.482 55.365 55.803 0.074 0.000 0.801 148 Q CB 1.368 30.174 28.738 0.113 0.000 1.455 148 Q HN 2.303 nan 8.270 nan 0.000 0.398 149 A N 1.313 124.162 122.820 0.050 0.000 2.407 149 A HA 0.286 4.606 4.320 -0.000 0.000 0.248 149 A C -0.039 177.568 177.584 0.039 0.000 1.082 149 A CA 0.380 52.439 52.037 0.036 0.000 0.785 149 A CB 0.054 19.070 19.000 0.027 0.000 1.020 149 A HN 0.915 nan 8.150 nan 0.000 0.489 150 Q N -1.288 118.527 119.800 0.024 0.000 2.475 150 Q HA -0.238 4.102 4.340 -0.000 0.000 0.280 150 Q C 0.224 176.239 176.000 0.026 0.000 1.234 150 Q CA 0.821 56.635 55.803 0.017 0.000 0.873 150 Q CB -1.877 26.869 28.738 0.013 0.000 1.256 150 Q HN 1.600 nan 8.270 nan 0.000 0.475 151 A N -0.958 121.876 122.820 0.024 0.000 2.958 151 A HA 0.404 4.724 4.320 -0.000 0.000 0.214 151 A C 0.712 178.280 177.584 -0.027 0.000 0.902 151 A CA -0.059 51.993 52.037 0.025 0.000 1.136 151 A CB 0.446 19.511 19.000 0.107 0.000 1.250 151 A HN 0.132 nan 8.150 nan 0.000 0.497 152 V N 0.817 120.683 119.914 -0.080 0.000 2.255 152 V HA -0.142 3.978 4.120 -0.000 0.000 0.247 152 V C -0.164 175.743 176.094 -0.312 0.000 1.051 152 V CA 2.939 65.160 62.300 -0.131 0.000 1.018 152 V CB -0.891 30.871 31.823 -0.102 0.000 0.641 152 V HN 0.475 nan 8.190 nan 0.000 0.445 153 P HA -0.188 nan 4.420 nan 0.000 0.215 153 P C 1.545 178.597 177.300 -0.414 0.000 1.153 153 P CA 1.494 63.987 63.100 -1.012 0.000 0.853 153 P CB -0.145 30.991 31.700 -0.940 0.000 0.788 154 Y N 0.415 120.503 120.300 -0.352 0.000 2.114 154 Y HA -0.214 4.336 4.550 -0.000 0.000 0.284 154 Y C 2.146 177.922 175.900 -0.207 0.000 1.143 154 Y CA 1.399 59.318 58.100 -0.301 0.000 1.135 154 Y CB -1.071 37.093 38.460 -0.493 0.000 0.980 154 Y HN -0.305 nan 8.280 nan 0.000 0.499 155 V N 0.508 120.327 119.914 -0.159 0.000 2.332 155 V HA -0.372 3.748 4.120 -0.000 0.000 0.248 155 V C 2.672 178.679 176.094 -0.144 0.000 1.055 155 V CA 1.870 64.081 62.300 -0.149 0.000 1.038 155 V CB -1.645 30.161 31.823 -0.028 0.000 0.651 155 V HN 0.590 nan 8.190 nan 0.000 0.450 156 A N 0.752 123.519 122.820 -0.088 0.000 1.883 156 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 156 A C 2.541 180.129 177.584 0.007 0.000 1.186 156 A CA 2.828 54.882 52.037 0.028 0.000 0.624 156 A CB -1.154 17.985 19.000 0.231 0.000 0.822 156 A HN 0.657 nan 8.150 nan 0.000 0.444 157 T N -2.608 111.918 114.554 -0.047 0.000 2.788 157 T HA -0.132 4.218 4.350 -0.000 0.000 0.268 157 T C 1.802 176.412 174.700 -0.150 0.000 1.044 157 T CA 1.565 63.626 62.100 -0.064 0.000 1.139 157 T CB -0.189 68.633 68.868 -0.077 0.000 0.867 157 T HN 0.285 nan 8.240 nan 0.000 0.454 158 K N 1.161 121.392 120.400 -0.281 0.000 2.116 158 K HA 0.221 4.541 4.320 -0.000 0.000 0.203 158 K C 2.680 179.207 176.600 -0.122 0.000 1.052 158 K CA 1.133 57.273 56.287 -0.243 0.000 0.952 158 K CB -1.151 31.122 32.500 -0.379 0.000 0.729 158 K HN 0.534 nan 8.250 nan 0.000 0.446 159 G N 1.294 110.036 108.800 -0.097 0.000 2.442 159 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 159 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 159 G C 1.668 176.550 174.900 -0.030 0.000 1.141 159 G CA 1.195 46.267 45.100 -0.046 0.000 0.763 159 G HN 0.361 nan 8.290 nan 0.000 0.554 160 A N 0.108 122.910 122.820 -0.029 0.000 1.898 160 A HA 0.118 4.438 4.320 -0.000 0.000 0.216 160 A C 2.601 180.178 177.584 -0.013 0.000 1.181 160 A CA 1.719 53.746 52.037 -0.016 0.000 0.620 160 A CB -0.557 18.438 19.000 -0.009 0.000 0.819 160 A HN 0.244 nan 8.150 nan 0.000 0.442 161 V N -0.163 119.738 119.914 -0.022 0.000 2.295 161 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 161 V C 2.743 178.836 176.094 -0.003 0.000 1.049 161 V CA 2.492 64.787 62.300 -0.008 0.000 1.024 161 V CB -1.343 30.470 31.823 -0.017 0.000 0.648 161 V HN 0.599 nan 8.190 nan 0.000 0.447 162 T N 0.458 115.004 114.554 -0.013 0.000 2.746 162 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 162 T C 2.068 176.768 174.700 0.000 0.000 1.039 162 T CA 1.684 63.781 62.100 -0.005 0.000 1.142 162 T CB -0.452 68.411 68.868 -0.009 0.000 0.866 162 T HN 0.576 nan 8.240 nan 0.000 0.444 163 A N 1.382 124.201 122.820 -0.002 0.000 1.877 163 A HA -0.041 4.278 4.320 -0.000 0.000 0.216 163 A C 2.329 179.918 177.584 0.007 0.000 1.186 163 A CA 1.809 53.847 52.037 0.001 0.000 0.620 163 A CB -0.767 18.232 19.000 -0.002 0.000 0.822 163 A HN 0.500 nan 8.150 nan 0.000 0.443 164 M N -0.446 119.161 119.600 0.012 0.000 2.149 164 M HA -0.165 4.314 4.480 -0.000 0.000 0.261 164 M C 2.068 178.385 176.300 0.029 0.000 1.064 164 M CA 2.183 57.498 55.300 0.026 0.000 1.102 164 M CB -0.435 32.188 32.600 0.038 0.000 1.369 164 M HN 0.453 nan 8.290 nan 0.000 0.408 165 T N 0.991 115.558 114.554 0.022 0.000 2.665 165 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 165 T C 1.646 176.355 174.700 0.015 0.000 1.035 165 T CA 2.020 64.132 62.100 0.020 0.000 1.151 165 T CB -0.240 68.637 68.868 0.016 0.000 0.862 165 T HN 0.479 nan 8.240 nan 0.000 0.438 166 K N 0.874 121.280 120.400 0.011 0.000 2.057 166 K HA 0.074 4.394 4.320 -0.000 0.000 0.206 166 K C 2.687 179.294 176.600 0.011 0.000 1.050 166 K CA 1.072 57.362 56.287 0.006 0.000 0.935 166 K CB -0.287 32.214 32.500 0.002 0.000 0.715 166 K HN 0.287 nan 8.250 nan 0.000 0.439 167 A N 1.347 124.176 122.820 0.016 0.000 1.877 167 A HA -0.170 4.150 4.320 -0.000 0.000 0.216 167 A C 2.148 179.750 177.584 0.029 0.000 1.186 167 A CA 1.309 53.359 52.037 0.021 0.000 0.620 167 A CB -0.649 18.366 19.000 0.024 0.000 0.822 167 A HN 0.219 nan 8.150 nan 0.000 0.443 168 L N -0.748 120.495 121.223 0.033 0.000 2.056 168 L HA -0.110 4.229 4.340 -0.000 0.000 0.207 168 L C 2.951 179.841 176.870 0.033 0.000 1.078 168 L CA 1.271 56.132 54.840 0.036 0.000 0.749 168 L CB -0.356 41.724 42.059 0.035 0.000 0.901 168 L HN 0.410 nan 8.230 nan 0.000 0.433 169 A N -0.305 122.530 122.820 0.024 0.000 1.917 169 A HA -0.249 4.071 4.320 -0.000 0.000 0.219 169 A C 2.219 179.818 177.584 0.025 0.000 1.182 169 A CA 1.958 54.006 52.037 0.019 0.000 0.633 169 A CB -0.883 18.119 19.000 0.003 0.000 0.819 169 A HN 0.438 nan 8.150 nan 0.000 0.448 170 L N -0.715 120.521 121.223 0.022 0.000 1.989 170 L HA -0.218 4.121 4.340 -0.000 0.000 0.211 170 L C 2.239 179.136 176.870 0.044 0.000 1.071 170 L CA 1.768 56.622 54.840 0.023 0.000 0.749 170 L CB -0.675 41.395 42.059 0.017 0.000 0.890 170 L HN 0.328 nan 8.230 nan 0.000 0.431 171 D N -0.480 119.955 120.400 0.058 0.000 2.178 171 D HA -0.149 4.491 4.640 -0.000 0.000 0.201 171 D C 2.044 178.440 176.300 0.158 0.000 0.980 171 D CA 0.993 55.047 54.000 0.090 0.000 0.842 171 D CB 0.011 40.856 40.800 0.075 0.000 0.948 171 D HN 0.251 nan 8.370 nan 0.000 0.472 172 E N -0.045 120.236 120.200 0.135 0.000 2.474 172 E HA 0.012 4.362 4.350 -0.000 0.000 0.194 172 E C 1.969 178.690 176.600 0.202 0.000 1.041 172 E CA 0.051 56.571 56.400 0.199 0.000 0.874 172 E CB 0.125 29.878 29.700 0.088 0.000 0.914 172 E HN 0.252 nan 8.360 nan 0.000 0.498 173 S N 1.131 116.897 115.700 0.111 0.000 2.382 173 S HA -0.081 4.389 4.470 -0.000 0.000 0.228 173 S C -0.772 173.848 174.600 0.034 0.000 1.027 173 S CA 0.686 58.923 58.200 0.063 0.000 0.991 173 S CB -1.414 61.802 63.200 0.027 0.000 0.823 173 S HN 0.120 nan 8.310 nan 0.000 0.469 174 P HA 0.019 nan 4.420 nan 0.000 0.226 174 P C 0.303 177.439 177.300 -0.274 0.000 1.153 174 P CA 0.846 63.830 63.100 -0.194 0.000 0.777 174 P CB -0.253 31.232 31.700 -0.359 0.000 0.794 175 Y N -1.612 118.692 120.300 0.006 0.000 2.457 175 Y HA 0.368 4.918 4.550 -0.000 0.000 0.263 175 Y C 1.820 177.726 175.900 0.011 0.000 1.164 175 Y CA 0.243 58.346 58.100 0.004 0.000 1.274 175 Y CB -0.603 37.855 38.460 -0.002 0.000 1.097 175 Y HN -0.059 nan 8.280 nan 0.000 0.523 176 G N 0.707 109.583 108.800 0.127 0.000 2.179 176 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.257 176 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.257 176 G C -0.256 174.701 174.900 0.096 0.000 1.010 176 G CA 0.319 45.475 45.100 0.094 0.000 0.736 176 G HN 0.159 nan 8.290 nan 0.000 0.513 177 V N 0.821 120.802 119.914 0.112 0.000 2.364 177 V HA 0.423 4.543 4.120 -0.000 0.000 0.272 177 V C 1.020 177.150 176.094 0.059 0.000 1.036 177 V CA -0.561 61.785 62.300 0.077 0.000 0.880 177 V CB 1.053 32.912 31.823 0.059 0.000 0.991 177 V HN 0.425 nan 8.190 nan 0.000 0.460 178 R N 3.350 123.877 120.500 0.045 0.000 2.441 178 R HA 0.663 5.003 4.340 -0.000 0.000 0.284 178 R C -1.015 175.296 176.300 0.019 0.000 1.070 178 R CA -0.340 55.775 56.100 0.026 0.000 1.047 178 R CB 1.456 31.766 30.300 0.016 0.000 1.016 178 R HN 0.526 nan 8.270 nan 0.000 0.477 179 V N 3.656 123.577 119.914 0.012 0.000 2.462 179 V HA 0.341 4.460 4.120 -0.000 0.000 0.288 179 V C -0.732 175.368 176.094 0.009 0.000 1.020 179 V CA -0.946 61.361 62.300 0.013 0.000 0.857 179 V CB 1.346 33.179 31.823 0.017 0.000 1.013 179 V HN 0.777 nan 8.190 nan 0.000 0.431 180 N N 2.316 121.024 118.700 0.013 0.000 2.380 180 N HA 0.773 5.513 4.740 -0.000 0.000 0.290 180 N C -0.898 174.628 175.510 0.026 0.000 1.236 180 N CA -0.319 52.740 53.050 0.016 0.000 0.780 180 N CB 2.646 41.141 38.487 0.015 0.000 1.438 180 N HN 0.837 nan 8.380 nan 0.000 0.491 181 C N -0.711 118.607 119.300 0.029 0.000 2.802 181 C HA 0.758 5.218 4.460 -0.000 0.000 0.307 181 C C -0.466 174.549 174.990 0.043 0.000 1.222 181 C CA -0.871 58.168 59.018 0.034 0.000 1.580 181 C CB -0.055 27.700 27.740 0.025 0.000 2.119 181 C HN 0.644 nan 8.230 nan 0.000 0.479 182 I N 2.571 123.169 120.570 0.048 0.000 2.404 182 I HA 0.394 4.564 4.170 -0.000 0.000 0.293 182 I C 0.130 176.272 176.117 0.042 0.000 0.992 182 I CA 0.093 61.423 61.300 0.049 0.000 1.149 182 I CB 2.029 40.064 38.000 0.059 0.000 1.315 182 I HN 0.775 nan 8.210 nan 0.000 0.446 183 S N 7.487 123.209 115.700 0.035 0.000 2.528 183 S HA 0.403 4.873 4.470 -0.000 0.000 0.303 183 S C -2.432 172.190 174.600 0.037 0.000 1.123 183 S CA -1.237 56.984 58.200 0.035 0.000 1.138 183 S CB 0.717 63.932 63.200 0.026 0.000 0.984 183 S HN 0.306 nan 8.310 nan 0.000 0.474 184 P HA 0.316 nan 4.420 nan 0.000 0.274 184 P C 0.650 177.978 177.300 0.046 0.000 1.237 184 P CA -0.166 62.958 63.100 0.041 0.000 0.793 184 P CB 0.688 32.418 31.700 0.050 0.000 0.977 185 G N 1.131 109.946 108.800 0.025 0.000 3.365 185 G HA2 0.114 4.074 3.960 -0.000 0.000 0.185 185 G HA3 0.114 4.074 3.960 -0.000 0.000 0.185 185 G C -0.355 174.548 174.900 0.006 0.000 1.565 185 G CA -0.319 44.795 45.100 0.024 0.000 0.984 185 G HN 0.446 nan 8.290 nan 0.000 0.604 186 N N 1.573 120.256 118.700 -0.029 0.000 2.402 186 N HA 0.269 5.009 4.740 -0.000 0.000 0.252 186 N C -0.717 174.720 175.510 -0.122 0.000 1.118 186 N CA 0.050 53.049 53.050 -0.086 0.000 0.945 186 N CB 1.465 39.886 38.487 -0.110 0.000 1.147 186 N HN 0.084 nan 8.380 nan 0.000 0.495 187 I N 1.650 122.149 120.570 -0.119 0.000 2.404 187 I HA 0.214 4.384 4.170 -0.000 0.000 0.293 187 I C 0.300 176.331 176.117 -0.143 0.000 0.992 187 I CA -1.044 60.209 61.300 -0.078 0.000 1.149 187 I CB 0.900 38.893 38.000 -0.011 0.000 1.315 187 I HN 0.449 nan 8.210 nan 0.000 0.446 188 W N 7.671 128.794 121.300 -0.296 0.000 2.253 188 W HA 0.373 5.032 4.660 -0.000 0.000 0.322 188 W C 0.131 176.597 176.519 -0.089 0.000 1.342 188 W CA 0.432 57.591 57.345 -0.310 0.000 1.218 188 W CB 0.762 30.070 29.460 -0.253 0.000 1.205 188 W HN 0.700 nan 8.180 nan 0.000 0.551 189 T N 2.725 116.771 114.554 -0.847 0.000 2.883 189 T HA 0.416 4.765 4.350 -0.000 0.000 0.296 189 T C -2.275 171.574 174.700 -1.419 0.000 1.117 189 T CA -1.864 59.710 62.100 -0.877 0.000 1.006 189 T CB 1.917 70.599 68.868 -0.311 0.000 1.191 189 T HN 0.174 nan 8.240 nan 0.000 0.508 190 P HA -0.059 nan 4.420 nan 0.000 0.218 190 P C 1.679 178.806 177.300 -0.288 0.000 1.148 190 P CA 0.338 63.137 63.100 -0.502 0.000 0.822 190 P CB -0.002 31.609 31.700 -0.148 0.000 0.784 191 L N -1.451 119.637 121.223 -0.226 0.000 1.989 191 L HA -0.112 4.228 4.340 -0.000 0.000 0.211 191 L C 2.250 179.030 176.870 -0.149 0.000 1.071 191 L CA 1.737 56.493 54.840 -0.139 0.000 0.749 191 L CB -1.575 40.433 42.059 -0.085 0.000 0.890 191 L HN -0.027 nan 8.230 nan 0.000 0.431 192 W N 0.892 121.986 121.300 -0.343 0.000 2.302 192 W HA -0.300 4.359 4.660 -0.000 0.000 0.320 192 W C 2.649 179.021 176.519 -0.245 0.000 1.241 192 W CA 2.573 59.732 57.345 -0.309 0.000 1.264 192 W CB -0.260 28.962 29.460 -0.398 0.000 1.154 192 W HN 0.358 nan 8.180 nan 0.000 0.483 193 E N 0.223 120.380 120.200 -0.073 0.000 2.153 193 E HA -0.273 4.077 4.350 -0.000 0.000 0.194 193 E C 1.798 178.333 176.600 -0.108 0.000 0.988 193 E CA 1.807 58.230 56.400 0.039 0.000 0.811 193 E CB -0.152 29.693 29.700 0.242 0.000 0.746 193 E HN 0.355 nan 8.360 nan 0.000 0.466 194 E N 0.261 120.380 120.200 -0.136 0.000 2.076 194 E HA -0.033 4.316 4.350 -0.000 0.000 0.190 194 E C 2.267 178.760 176.600 -0.178 0.000 0.979 194 E CA 0.567 56.897 56.400 -0.117 0.000 0.807 194 E CB -0.119 29.528 29.700 -0.088 0.000 0.761 194 E HN 0.243 nan 8.360 nan 0.000 0.454 195 L N -0.158 120.907 121.223 -0.263 0.000 2.056 195 L HA -0.119 4.221 4.340 -0.000 0.000 0.207 195 L C 2.473 179.126 176.870 -0.363 0.000 1.078 195 L CA 1.051 55.712 54.840 -0.299 0.000 0.749 195 L CB -0.622 41.230 42.059 -0.345 0.000 0.901 195 L HN 0.192 nan 8.230 nan 0.000 0.433 196 A N 0.322 122.810 122.820 -0.553 0.000 1.908 196 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 196 A C 2.466 179.886 177.584 -0.274 0.000 1.181 196 A CA 1.852 53.562 52.037 -0.544 0.000 0.627 196 A CB -0.697 17.836 19.000 -0.779 0.000 0.818 196 A HN 0.420 nan 8.150 nan 0.000 0.445 197 A N -0.699 122.000 122.820 -0.202 0.000 2.121 197 A HA 0.122 4.441 4.320 -0.000 0.000 0.218 197 A C 1.852 179.378 177.584 -0.098 0.000 1.154 197 A CA 1.159 53.130 52.037 -0.111 0.000 0.679 197 A CB -0.488 18.469 19.000 -0.072 0.000 0.795 197 A HN 0.494 nan 8.150 nan 0.000 0.458 198 L N -0.448 120.702 121.223 -0.122 0.000 2.591 198 L HA 0.100 4.440 4.340 -0.000 0.000 0.228 198 L C 0.409 177.223 176.870 -0.094 0.000 1.133 198 L CA -0.497 54.284 54.840 -0.097 0.000 0.880 198 L CB -0.389 41.610 42.059 -0.100 0.000 1.033 198 L HN 0.294 nan 8.230 nan 0.000 0.450 199 M N 0.203 119.736 119.600 -0.111 0.000 2.232 199 M HA 0.129 4.609 4.480 -0.000 0.000 0.321 199 M C -0.981 175.281 176.300 -0.063 0.000 1.101 199 M CA -2.215 53.028 55.300 -0.094 0.000 1.181 199 M CB -0.361 32.173 32.600 -0.109 0.000 1.432 199 M HN -0.261 nan 8.290 nan 0.000 0.457 200 P HA -0.118 nan 4.420 nan 0.000 0.216 200 P C -0.118 177.164 177.300 -0.030 0.000 1.153 200 P CA 1.491 64.570 63.100 -0.035 0.000 0.858 200 P CB 0.224 31.907 31.700 -0.029 0.000 0.789 201 D N -2.573 117.809 120.400 -0.030 0.000 2.375 201 D HA 0.172 4.812 4.640 -0.000 0.000 0.259 201 D C -2.149 174.137 176.300 -0.025 0.000 1.235 201 D CA -2.280 51.708 54.000 -0.021 0.000 0.924 201 D CB 0.947 41.741 40.800 -0.010 0.000 1.143 201 D HN -0.129 nan 8.370 nan 0.000 0.529 202 P HA -0.076 nan 4.420 nan 0.000 0.217 202 P C 1.417 178.714 177.300 -0.004 0.000 1.150 202 P CA 0.796 63.870 63.100 -0.043 0.000 0.832 202 P CB 0.460 32.135 31.700 -0.042 0.000 0.787 203 R N -0.043 120.465 120.500 0.013 0.000 2.073 203 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 203 R C 2.162 178.490 176.300 0.047 0.000 1.134 203 R CA 1.722 57.844 56.100 0.037 0.000 0.952 203 R CB -1.012 29.306 30.300 0.030 0.000 0.850 203 R HN 0.044 nan 8.270 nan 0.000 0.433 204 A N -0.020 122.818 122.820 0.031 0.000 1.883 204 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 204 A C 2.205 179.820 177.584 0.051 0.000 1.186 204 A CA 2.120 54.178 52.037 0.035 0.000 0.624 204 A CB -0.755 18.256 19.000 0.018 0.000 0.822 204 A HN 0.454 nan 8.150 nan 0.000 0.444 205 S N -0.237 115.484 115.700 0.036 0.000 2.368 205 S HA -0.122 4.348 4.470 -0.000 0.000 0.225 205 S C 1.816 176.505 174.600 0.149 0.000 1.030 205 S CA 1.500 59.728 58.200 0.047 0.000 0.999 205 S CB -0.499 62.676 63.200 -0.042 0.000 0.844 205 S HN 0.526 nan 8.310 nan 0.000 0.459 206 I N 1.021 121.691 120.570 0.167 0.000 2.179 206 I HA -0.189 3.981 4.170 -0.000 0.000 0.242 206 I C 2.796 179.069 176.117 0.262 0.000 1.088 206 I CA 1.142 62.652 61.300 0.350 0.000 1.357 206 I CB -0.253 37.919 38.000 0.286 0.000 1.051 206 I HN 0.189 nan 8.210 nan 0.000 0.409 207 R N 0.714 121.307 120.500 0.156 0.000 2.096 207 R HA -0.230 4.109 4.340 -0.000 0.000 0.240 207 R C 2.250 178.618 176.300 0.113 0.000 1.139 207 R CA 1.836 58.003 56.100 0.111 0.000 0.952 207 R CB -0.211 30.135 30.300 0.077 0.000 0.854 207 R HN 0.385 nan 8.270 nan 0.000 0.436 208 E N -1.201 119.070 120.200 0.118 0.000 2.070 208 E HA -0.186 4.163 4.350 -0.000 0.000 0.197 208 E C 1.835 178.515 176.600 0.133 0.000 1.004 208 E CA 1.387 57.854 56.400 0.111 0.000 0.805 208 E CB -0.239 29.522 29.700 0.102 0.000 0.744 208 E HN 0.569 nan 8.360 nan 0.000 0.451 209 G N 0.526 109.442 108.800 0.193 0.000 2.422 209 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.218 209 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.218 209 G C 1.522 176.455 174.900 0.055 0.000 1.146 209 G CA 0.617 45.821 45.100 0.172 0.000 0.769 209 G HN 0.120 nan 8.290 nan 0.000 0.547 210 M N -0.083 119.558 119.600 0.068 0.000 2.156 210 M HA 0.172 4.652 4.480 -0.000 0.000 0.264 210 M C 2.168 178.494 176.300 0.043 0.000 1.067 210 M CA 0.918 56.233 55.300 0.024 0.000 1.131 210 M CB -0.258 32.364 32.600 0.037 0.000 1.368 210 M HN 0.119 nan 8.290 nan 0.000 0.416 211 L N -0.221 121.054 121.223 0.086 0.000 2.599 211 L HA 0.116 4.456 4.340 -0.000 0.000 0.230 211 L C 2.281 179.282 176.870 0.218 0.000 1.141 211 L CA -0.314 54.609 54.840 0.138 0.000 0.877 211 L CB -0.700 41.434 42.059 0.125 0.000 1.009 211 L HN 0.188 nan 8.230 nan 0.000 0.447 212 A N 0.044 122.959 122.820 0.159 0.000 2.209 212 A HA -0.019 4.300 4.320 -0.000 0.000 0.212 212 A C 0.902 178.600 177.584 0.190 0.000 1.158 212 A CA 0.563 52.713 52.037 0.189 0.000 0.742 212 A CB -0.136 18.931 19.000 0.111 0.000 0.790 212 A HN 0.476 nan 8.150 nan 0.000 0.472 213 Q N -2.155 117.668 119.800 0.038 0.000 2.389 213 Q HA 0.405 4.744 4.340 -0.000 0.000 0.277 213 Q C -2.954 172.733 176.000 -0.521 0.000 1.082 213 Q CA -2.165 53.494 55.803 -0.239 0.000 0.810 213 Q CB 1.039 29.687 28.738 -0.150 0.000 1.374 213 Q HN -0.030 nan 8.270 nan 0.000 0.422 214 P HA -0.138 nan 4.420 nan 0.000 0.217 214 P C 1.333 178.454 177.300 -0.297 0.000 1.151 214 P CA 1.344 63.982 63.100 -0.770 0.000 0.849 214 P CB 0.187 31.518 31.700 -0.613 0.000 0.787 215 L N -2.545 118.544 121.223 -0.223 0.000 2.353 215 L HA -0.050 4.289 4.340 -0.000 0.000 0.220 215 L C 1.753 178.569 176.870 -0.089 0.000 1.133 215 L CA 1.219 55.982 54.840 -0.129 0.000 0.798 215 L CB -1.262 40.731 42.059 -0.110 0.000 0.922 215 L HN 0.184 nan 8.230 nan 0.000 0.445 216 G N 0.912 109.663 108.800 -0.082 0.000 2.143 216 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.249 216 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.249 216 G C 0.297 175.178 174.900 -0.032 0.000 0.981 216 G CA 0.553 45.636 45.100 -0.029 0.000 0.665 216 G HN 0.569 nan 8.290 nan 0.000 0.528 217 R N -1.819 118.647 120.500 -0.057 0.000 2.817 217 R HA 0.837 5.177 4.340 -0.000 0.000 0.268 217 R C -0.081 176.167 176.300 -0.087 0.000 1.027 217 R CA -1.296 54.764 56.100 -0.068 0.000 0.928 217 R CB 0.812 31.064 30.300 -0.080 0.000 1.228 217 R HN 0.109 nan 8.270 nan 0.000 0.469 218 M N 0.828 120.360 119.600 -0.113 0.000 2.247 218 M HA 0.322 4.802 4.480 -0.000 0.000 0.326 218 M C 0.738 176.983 176.300 -0.093 0.000 1.134 218 M CA -0.113 55.107 55.300 -0.133 0.000 1.136 218 M CB 1.424 33.890 32.600 -0.223 0.000 1.454 218 M HN 0.872 nan 8.290 nan 0.000 0.467 219 G N 0.782 109.538 108.800 -0.072 0.000 2.572 219 G HA2 0.351 4.311 3.960 -0.000 0.000 0.261 219 G HA3 0.351 4.311 3.960 -0.000 0.000 0.261 219 G C -0.708 174.196 174.900 0.007 0.000 1.197 219 G CA -0.517 44.559 45.100 -0.039 0.000 0.870 219 G HN 0.525 nan 8.290 nan 0.000 0.548 220 Q N 0.063 119.871 119.800 0.013 0.000 2.306 220 Q HA 0.285 4.625 4.340 -0.000 0.000 0.265 220 Q C -1.699 174.342 176.000 0.068 0.000 1.022 220 Q CA -2.100 53.738 55.803 0.058 0.000 0.853 220 Q CB 2.059 30.798 28.738 0.001 0.000 1.327 220 Q HN 0.152 nan 8.270 nan 0.000 0.449 221 P HA -0.230 nan 4.420 nan 0.000 0.216 221 P C 0.778 178.113 177.300 0.058 0.000 1.154 221 P CA 2.263 65.417 63.100 0.091 0.000 0.865 221 P CB 0.266 32.039 31.700 0.123 0.000 0.789 222 A N -0.292 122.556 122.820 0.046 0.000 1.978 222 A HA -0.260 4.060 4.320 -0.000 0.000 0.220 222 A C 2.088 179.669 177.584 -0.005 0.000 1.170 222 A CA 1.790 53.836 52.037 0.016 0.000 0.636 222 A CB -1.106 17.895 19.000 0.002 0.000 0.810 222 A HN 0.249 nan 8.150 nan 0.000 0.448 223 E N -0.459 119.738 120.200 -0.004 0.000 2.107 223 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 223 E C 1.917 178.510 176.600 -0.011 0.000 0.982 223 E CA 1.104 57.492 56.400 -0.019 0.000 0.809 223 E CB -0.222 29.462 29.700 -0.026 0.000 0.756 223 E HN 0.425 nan 8.360 nan 0.000 0.459 224 V N 0.969 120.890 119.914 0.011 0.000 2.407 224 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 224 V C 2.336 178.446 176.094 0.026 0.000 1.055 224 V CA 1.933 64.249 62.300 0.026 0.000 1.049 224 V CB -0.957 30.893 31.823 0.046 0.000 0.662 224 V HN 0.397 nan 8.190 nan 0.000 0.455 225 G N -0.244 108.566 108.800 0.016 0.000 2.418 225 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.217 225 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.217 225 G C 1.789 176.626 174.900 -0.103 0.000 1.158 225 G CA 1.020 46.113 45.100 -0.012 0.000 0.771 225 G HN 0.595 nan 8.290 nan 0.000 0.545 226 A N 1.295 124.066 122.820 -0.081 0.000 1.908 226 A HA 0.197 4.517 4.320 -0.000 0.000 0.218 226 A C 2.834 180.385 177.584 -0.055 0.000 1.181 226 A CA 2.405 54.386 52.037 -0.094 0.000 0.627 226 A CB -0.877 18.081 19.000 -0.070 0.000 0.818 226 A HN 0.844 nan 8.150 nan 0.000 0.445 227 A N -0.232 122.577 122.820 -0.018 0.000 1.908 227 A HA 0.114 4.434 4.320 -0.000 0.000 0.218 227 A C 2.494 180.134 177.584 0.093 0.000 1.181 227 A CA 2.246 54.313 52.037 0.049 0.000 0.627 227 A CB -0.970 18.053 19.000 0.038 0.000 0.818 227 A HN 1.085 nan 8.150 nan 0.000 0.445 228 A N -0.688 122.147 122.820 0.025 0.000 1.898 228 A HA 0.054 4.374 4.320 -0.000 0.000 0.216 228 A C 2.209 179.732 177.584 -0.101 0.000 1.181 228 A CA 1.647 53.719 52.037 0.058 0.000 0.620 228 A CB -0.849 18.271 19.000 0.200 0.000 0.819 228 A HN 0.390 nan 8.150 nan 0.000 0.442 229 V N -0.869 118.778 119.914 -0.445 0.000 2.343 229 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 229 V C 2.280 178.214 176.094 -0.266 0.000 1.051 229 V CA 2.045 63.937 62.300 -0.681 0.000 1.036 229 V CB -1.053 30.345 31.823 -0.708 0.000 0.654 229 V HN 0.648 nan 8.190 nan 0.000 0.451 230 F N 0.709 120.530 119.950 -0.214 0.000 2.069 230 F HA -0.216 4.311 4.527 -0.000 0.000 0.298 230 F C 2.046 177.799 175.800 -0.078 0.000 1.113 230 F CA 1.794 59.723 58.000 -0.117 0.000 1.214 230 F CB -0.431 38.522 39.000 -0.079 0.000 0.978 230 F HN 0.035 nan 8.300 nan 0.000 0.474 231 L N -0.046 121.037 121.223 -0.234 0.000 2.046 231 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 231 L C 2.810 179.542 176.870 -0.231 0.000 1.077 231 L CA 1.230 55.897 54.840 -0.289 0.000 0.747 231 L CB -1.147 40.892 42.059 -0.033 0.000 0.896 231 L HN 0.312 nan 8.230 nan 0.000 0.432 232 A N -0.345 122.372 122.820 -0.170 0.000 1.898 232 A HA -0.177 4.143 4.320 -0.000 0.000 0.216 232 A C 2.438 179.897 177.584 -0.208 0.000 1.181 232 A CA 2.022 53.943 52.037 -0.193 0.000 0.620 232 A CB -0.425 18.395 19.000 -0.300 0.000 0.819 232 A HN 0.513 nan 8.150 nan 0.000 0.442 233 S N -1.940 113.600 115.700 -0.267 0.000 2.506 233 S HA 0.190 4.660 4.470 -0.000 0.000 0.219 233 S C 1.003 175.582 174.600 -0.035 0.000 1.031 233 S CA 0.617 58.785 58.200 -0.053 0.000 0.911 233 S CB 0.118 63.290 63.200 -0.048 0.000 0.812 233 S HN 0.575 nan 8.310 nan 0.000 0.497 234 E N 0.283 120.364 120.200 -0.199 0.000 2.702 234 E HA 0.390 4.740 4.350 -0.000 0.000 0.225 234 E C -0.028 176.381 176.600 -0.319 0.000 0.942 234 E CA 0.212 56.508 56.400 -0.174 0.000 1.210 234 E CB 1.293 30.962 29.700 -0.052 0.000 1.143 234 E HN 0.473 nan 8.360 nan 0.000 0.544 235 A N 1.363 123.878 122.820 -0.509 0.000 3.264 235 A HA 0.200 4.520 4.320 -0.000 0.000 0.299 235 A C 0.468 177.967 177.584 -0.141 0.000 1.272 235 A CA -0.404 51.356 52.037 -0.461 0.000 1.030 235 A CB -0.300 18.246 19.000 -0.757 0.000 1.102 235 A HN 0.016 nan 8.150 nan 0.000 0.615 236 N N -0.264 118.416 118.700 -0.033 0.000 2.512 236 N HA -0.056 4.684 4.740 -0.000 0.000 0.183 236 N C 0.417 176.027 175.510 0.167 0.000 1.073 236 N CA 0.856 53.936 53.050 0.050 0.000 0.911 236 N CB -0.185 38.335 38.487 0.056 0.000 0.964 236 N HN 0.603 nan 8.380 nan 0.000 0.447 237 F N 0.627 120.564 119.950 -0.022 0.000 2.653 237 F HA 0.286 4.812 4.527 -0.001 0.000 0.304 237 F C -0.141 175.660 175.800 0.002 0.000 1.092 237 F CA -1.290 56.708 58.000 -0.002 0.000 1.279 237 F CB 0.019 39.024 39.000 0.010 0.000 1.044 237 F HN -0.215 nan 8.300 nan 0.000 0.564 238 C N 0.615 119.903 119.300 -0.021 0.000 2.285 238 C HA 0.644 5.103 4.460 -0.000 0.000 0.335 238 C C 0.473 175.416 174.990 -0.078 0.000 1.267 238 C CA -0.390 58.581 59.018 -0.079 0.000 1.762 238 C CB 0.090 27.814 27.740 -0.027 0.000 2.365 238 C HN 0.395 nan 8.230 nan 0.000 0.527 239 T N 0.872 115.363 114.554 -0.105 0.000 2.956 239 T HA 0.570 4.920 4.350 -0.000 0.000 0.312 239 T C 0.561 175.228 174.700 -0.055 0.000 1.151 239 T CA 0.814 62.877 62.100 -0.062 0.000 1.024 239 T CB 1.171 70.010 68.868 -0.049 0.000 1.140 239 T HN 1.564 nan 8.240 nan 0.000 0.473 240 G N 3.196 111.981 108.800 -0.026 0.000 2.179 240 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.257 240 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.257 240 G C 0.304 175.194 174.900 -0.015 0.000 1.010 240 G CA 0.716 45.805 45.100 -0.017 0.000 0.736 240 G HN 1.258 nan 8.290 nan 0.000 0.513 241 I N -2.627 117.936 120.570 -0.011 0.000 2.713 241 I HA 0.781 4.951 4.170 -0.000 0.000 0.300 241 I C 0.072 176.199 176.117 0.016 0.000 1.009 241 I CA -0.986 60.316 61.300 0.002 0.000 1.305 241 I CB 1.517 39.526 38.000 0.015 0.000 1.430 241 I HN 0.085 nan 8.210 nan 0.000 0.546 242 E N 5.075 125.285 120.200 0.018 0.000 2.102 242 E HA 0.302 4.652 4.350 -0.000 0.000 0.263 242 E C -1.613 175.004 176.600 0.028 0.000 0.894 242 E CA -0.945 55.467 56.400 0.021 0.000 0.746 242 E CB 1.546 31.254 29.700 0.013 0.000 1.129 242 E HN 0.653 nan 8.360 nan 0.000 0.416 243 L N 6.488 127.734 121.223 0.039 0.000 2.261 243 L HA 0.326 4.666 4.340 -0.000 0.000 0.289 243 L C -1.161 175.724 176.870 0.026 0.000 1.059 243 L CA -0.252 54.613 54.840 0.041 0.000 0.816 243 L CB 0.685 42.787 42.059 0.072 0.000 1.191 243 L HN 0.597 nan 8.230 nan 0.000 0.431 244 L N 6.265 127.495 121.223 0.013 0.000 2.313 244 L HA 0.315 4.655 4.340 -0.000 0.000 0.282 244 L C -0.234 176.632 176.870 -0.006 0.000 1.092 244 L CA -0.478 54.365 54.840 0.006 0.000 0.831 244 L CB 0.972 43.031 42.059 0.000 0.000 1.159 244 L HN 0.340 nan 8.230 nan 0.000 0.442 245 V N 2.532 122.446 119.914 -0.001 0.000 2.225 245 V HA 0.144 4.264 4.120 -0.000 0.000 0.264 245 V C 0.780 176.866 176.094 -0.014 0.000 1.067 245 V CA 0.050 62.343 62.300 -0.012 0.000 0.903 245 V CB 0.543 32.364 31.823 -0.003 0.000 1.136 245 V HN 0.972 nan 8.190 nan 0.000 0.456 246 T N -2.356 112.182 114.554 -0.026 0.000 3.016 246 T HA 0.296 4.645 4.350 -0.000 0.000 0.271 246 T C 1.437 176.103 174.700 -0.056 0.000 0.968 246 T CA 0.694 62.776 62.100 -0.029 0.000 0.891 246 T CB 0.737 69.596 68.868 -0.016 0.000 1.149 246 T HN 1.177 nan 8.240 nan 0.000 0.524 247 G N 1.192 109.950 108.800 -0.070 0.000 2.168 247 G HA2 0.142 4.101 3.960 -0.000 0.000 0.257 247 G HA3 0.142 4.101 3.960 -0.000 0.000 0.257 247 G C 1.171 175.988 174.900 -0.138 0.000 0.997 247 G CA 0.507 45.547 45.100 -0.100 0.000 0.708 247 G HN 1.889 nan 8.290 nan 0.000 0.520 248 G N -1.629 107.104 108.800 -0.112 0.000 2.132 248 G HA2 0.120 4.079 3.960 -0.000 0.000 0.234 248 G HA3 0.120 4.079 3.960 -0.000 0.000 0.234 248 G C 1.530 176.356 174.900 -0.123 0.000 0.989 248 G CA 1.151 46.177 45.100 -0.124 0.000 0.676 248 G HN 2.046 nan 8.290 nan 0.000 0.522 249 A N 0.716 123.486 122.820 -0.083 0.000 1.940 249 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 249 A C 2.138 179.745 177.584 0.038 0.000 1.176 249 A CA 2.194 54.216 52.037 -0.024 0.000 0.631 249 A CB -0.246 18.755 19.000 0.002 0.000 0.814 249 A HN 1.017 nan 8.150 nan 0.000 0.446 250 E N 0.424 120.638 120.200 0.023 0.000 2.511 250 E HA 0.039 4.389 4.350 -0.000 0.000 0.196 250 E C 0.381 177.007 176.600 0.045 0.000 1.066 250 E CA -0.037 56.385 56.400 0.038 0.000 0.871 250 E CB -0.596 29.119 29.700 0.025 0.000 0.863 250 E HN 0.593 nan 8.360 nan 0.000 0.520 251 L N 0.107 121.356 121.223 0.043 0.000 2.456 251 L HA 0.312 4.652 4.340 -0.000 0.000 0.257 251 L C 1.944 178.880 176.870 0.109 0.000 1.162 251 L CA -0.107 54.765 54.840 0.052 0.000 0.808 251 L CB 0.616 42.687 42.059 0.020 0.000 1.136 251 L HN 0.031 nan 8.230 nan 0.000 0.466 252 G N -0.216 108.638 108.800 0.091 0.000 2.532 252 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.222 252 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.222 252 G C 0.653 175.628 174.900 0.125 0.000 1.102 252 G CA 0.306 45.460 45.100 0.089 0.000 0.742 252 G HN 0.555 nan 8.290 nan 0.000 0.577 253 Y N 0.000 120.302 120.300 0.003 0.000 2.660 253 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 253 Y CA 0.000 58.102 58.100 0.004 0.000 1.940 253 Y CB 0.000 38.462 38.460 0.003 0.000 1.050 253 Y HN 0.000 nan 8.280 nan 0.000 0.758