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 1ffn_1_D DATA FIRST_RESID 2 DATA SEQUENCE PHSMRYFETA VSRPGLEEPR YISVGYVDNK EFVRFDSDAE NPRYEPRAPW DATA SEQUENCE MEQEGPEYWE RETQKAKGQE QWFRVSLRNL LGYYNQSAGG SHTLQQMSGc DATA SEQUENCE DLGSDWRLLR GYLQFAYEGR DYIALNEDLK TWTAADMAAQ ITRRKWEQSG DATA SEQUENCE AAEHYKAYLE GEcVEWLHRY LKNGNATLLR TDSPKAHVTH HPRSKGEVTL DATA SEQUENCE RcWALGFYPA DITLTWQLNG EELTQDMELV ETRPAGDGTF QKWASVVVPL DATA SEQUENCE GKEQNYTcRV YHEGLPEPLT LRW 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.197 177.300 -0.171 0.000 1.155 2 P CA 0.000 62.998 63.100 -0.169 0.000 0.800 2 P CB 0.000 31.642 31.700 -0.097 0.000 0.726 3 H N 1.604 120.650 119.070 -0.040 0.000 3.095 3 H HA 0.363 4.919 4.556 -0.000 0.000 0.351 3 H C 0.754 176.056 175.328 -0.043 0.000 1.123 3 H CA 1.247 57.248 56.048 -0.079 0.000 1.368 3 H CB 0.511 30.165 29.762 -0.181 0.000 1.293 3 H HN 0.370 nan 8.280 nan 0.000 0.606 4 S N 1.199 116.960 115.700 0.101 0.000 2.587 4 S HA 0.563 5.033 4.470 -0.000 0.000 0.269 4 S C -0.661 173.999 174.600 0.098 0.000 1.154 4 S CA -1.131 57.123 58.200 0.089 0.000 0.824 4 S CB 2.673 65.909 63.200 0.060 0.000 1.118 4 S HN 0.605 nan 8.310 nan 0.000 0.462 5 M N 1.546 121.239 119.600 0.155 0.000 2.386 5 M HA 0.658 5.138 4.480 -0.000 0.000 0.293 5 M C -1.916 174.562 176.300 0.298 0.000 1.120 5 M CA -0.355 55.075 55.300 0.217 0.000 0.909 5 M CB 1.734 34.507 32.600 0.288 0.000 1.661 5 M HN 0.832 nan 8.290 nan 0.000 0.452 6 R N 2.970 123.659 120.500 0.315 0.000 2.771 6 R HA 0.512 4.852 4.340 -0.000 0.000 0.274 6 R C -2.126 174.407 176.300 0.389 0.000 0.987 6 R CA -0.611 55.739 56.100 0.416 0.000 0.908 6 R CB 1.867 32.414 30.300 0.412 0.000 1.213 6 R HN 0.769 nan 8.270 nan 0.000 0.468 7 Y N 0.960 121.565 120.300 0.508 0.000 2.327 7 Y HA 0.402 4.952 4.550 -0.000 0.000 0.325 7 Y C -0.631 175.592 175.900 0.538 0.000 0.999 7 Y CA -0.585 57.772 58.100 0.429 0.000 1.195 7 Y CB 1.337 39.951 38.460 0.256 0.000 1.132 7 Y HN 0.329 nan 8.280 nan 0.000 0.455 8 F N 2.779 122.902 119.950 0.289 0.000 2.404 8 F HA 0.399 4.926 4.527 -0.000 0.000 0.358 8 F C 0.174 176.062 175.800 0.146 0.000 1.120 8 F CA -1.346 56.786 58.000 0.220 0.000 1.144 8 F CB 0.948 40.103 39.000 0.258 0.000 1.133 8 F HN 0.396 nan 8.300 nan 0.000 0.495 9 E N 1.492 121.832 120.200 0.234 0.000 2.199 9 E HA 0.639 4.989 4.350 -0.000 0.000 0.269 9 E C -0.875 175.752 176.600 0.046 0.000 0.899 9 E CA -0.803 55.640 56.400 0.072 0.000 0.772 9 E CB 2.127 31.900 29.700 0.121 0.000 1.155 9 E HN 0.410 nan 8.360 nan 0.000 0.408 10 T N 0.951 115.434 114.554 -0.119 0.000 2.912 10 T HA 0.712 5.062 4.350 -0.000 0.000 0.299 10 T C -1.209 173.479 174.700 -0.019 0.000 1.052 10 T CA -0.833 61.280 62.100 0.023 0.000 0.996 10 T CB 1.640 70.539 68.868 0.052 0.000 1.070 10 T HN 0.480 nan 8.240 nan 0.000 0.465 11 A N 1.925 124.868 122.820 0.204 0.000 2.414 11 A HA 0.774 5.094 4.320 -0.000 0.000 0.286 11 A C -0.833 176.913 177.584 0.271 0.000 1.073 11 A CA -0.774 51.434 52.037 0.285 0.000 0.727 11 A CB 1.308 20.622 19.000 0.522 0.000 1.215 11 A HN 0.879 nan 8.150 nan 0.000 0.430 12 V N 3.251 123.279 119.914 0.190 0.000 2.495 12 V HA 0.840 4.959 4.120 -0.000 0.000 0.298 12 V C -0.097 176.084 176.094 0.146 0.000 1.031 12 V CA 0.106 62.502 62.300 0.159 0.000 0.871 12 V CB 1.894 33.778 31.823 0.101 0.000 0.988 12 V HN 1.382 nan 8.190 nan 0.000 0.432 13 S N 6.568 122.363 115.700 0.157 0.000 2.489 13 S HA 0.855 5.325 4.470 -0.000 0.000 0.291 13 S C -0.490 174.171 174.600 0.102 0.000 1.151 13 S CA -0.882 57.400 58.200 0.138 0.000 1.082 13 S CB 1.564 64.866 63.200 0.171 0.000 1.019 13 S HN 0.898 nan 8.310 nan 0.000 0.492 14 R N 1.194 121.737 120.500 0.072 0.000 2.854 14 R HA 0.631 4.971 4.340 -0.000 0.000 0.271 14 R C -3.116 173.207 176.300 0.038 0.000 0.994 14 R CA -2.167 53.958 56.100 0.040 0.000 0.945 14 R CB 0.564 30.880 30.300 0.026 0.000 1.194 14 R HN 0.404 nan 8.270 nan 0.000 0.476 15 P HA 0.262 nan 4.420 nan 0.000 0.266 15 P C -0.422 176.889 177.300 0.018 0.000 1.215 15 P CA 0.305 63.418 63.100 0.020 0.000 0.763 15 P CB 0.840 32.544 31.700 0.007 0.000 0.806 16 G N 1.237 110.049 108.800 0.021 0.000 2.362 16 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.288 16 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.288 16 G C 0.021 174.932 174.900 0.018 0.000 1.305 16 G CA -0.825 44.285 45.100 0.016 0.000 0.910 16 G HN 0.350 nan 8.290 nan 0.000 0.518 17 L N -0.213 121.019 121.223 0.015 0.000 2.270 17 L HA 0.210 4.550 4.340 -0.000 0.000 0.210 17 L C 1.182 178.062 176.870 0.018 0.000 1.104 17 L CA 0.457 55.305 54.840 0.014 0.000 0.804 17 L CB -0.262 41.803 42.059 0.010 0.000 0.937 17 L HN 0.438 nan 8.230 nan 0.000 0.450 18 E N 1.710 121.922 120.200 0.020 0.000 2.480 18 E HA -0.044 4.306 4.350 -0.000 0.000 0.258 18 E C 0.133 176.754 176.600 0.035 0.000 0.984 18 E CA 0.308 56.722 56.400 0.024 0.000 0.930 18 E CB 0.260 29.974 29.700 0.022 0.000 0.936 18 E HN 0.057 nan 8.360 nan 0.000 0.466 19 E N 4.597 124.820 120.200 0.038 0.000 2.418 19 E HA 0.039 4.389 4.350 -0.000 0.000 0.261 19 E C -1.857 174.783 176.600 0.067 0.000 1.070 19 E CA -1.553 54.877 56.400 0.049 0.000 0.931 19 E CB 0.407 30.136 29.700 0.049 0.000 0.954 19 E HN 0.328 nan 8.360 nan 0.000 0.439 20 P HA -0.064 nan 4.420 nan 0.000 0.269 20 P C -0.783 176.593 177.300 0.126 0.000 1.217 20 P CA 0.362 63.528 63.100 0.109 0.000 0.783 20 P CB 0.464 32.245 31.700 0.136 0.000 0.898 21 R N 1.657 122.232 120.500 0.124 0.000 2.349 21 R HA 0.323 4.663 4.340 -0.000 0.000 0.299 21 R C -1.265 175.146 176.300 0.185 0.000 1.027 21 R CA -0.603 55.571 56.100 0.124 0.000 0.958 21 R CB 0.372 30.712 30.300 0.067 0.000 1.047 21 R HN 0.518 nan 8.270 nan 0.000 0.468 22 Y N 5.598 125.934 120.300 0.059 0.000 2.331 22 Y HA 0.489 5.039 4.550 -0.000 0.000 0.334 22 Y C -1.353 174.588 175.900 0.067 0.000 0.960 22 Y CA -0.928 57.189 58.100 0.028 0.000 1.130 22 Y CB 1.026 39.508 38.460 0.036 0.000 1.164 22 Y HN 0.469 nan 8.280 nan 0.000 0.458 23 I N 5.077 125.256 120.570 -0.652 0.000 2.545 23 I HA 0.446 4.616 4.170 -0.000 0.000 0.292 23 I C -0.756 174.965 176.117 -0.660 0.000 1.040 23 I CA -0.879 60.107 61.300 -0.523 0.000 1.068 23 I CB 2.162 40.037 38.000 -0.208 0.000 1.251 23 I HN 0.593 nan 8.210 nan 0.000 0.424 24 S N 5.141 120.588 115.700 -0.422 0.000 2.594 24 S HA 0.733 5.203 4.470 -0.000 0.000 0.296 24 S C -1.193 173.438 174.600 0.053 0.000 1.124 24 S CA -0.437 57.667 58.200 -0.160 0.000 1.011 24 S CB 1.496 64.635 63.200 -0.101 0.000 1.016 24 S HN 0.311 nan 8.310 nan 0.000 0.485 25 V N 3.868 123.825 119.914 0.072 0.000 2.531 25 V HA 0.775 4.895 4.120 -0.000 0.000 0.301 25 V C 0.735 176.652 176.094 -0.295 0.000 1.034 25 V CA -0.515 61.707 62.300 -0.130 0.000 0.865 25 V CB 1.574 33.288 31.823 -0.182 0.000 0.995 25 V HN 0.969 nan 8.190 nan 0.000 0.424 26 G N 2.828 111.241 108.800 -0.646 0.000 2.400 26 G HA2 0.718 4.677 3.960 -0.000 0.000 0.333 26 G HA3 0.718 4.677 3.960 -0.000 0.000 0.333 26 G C -1.729 172.773 174.900 -0.663 0.000 1.143 26 G CA -0.371 44.138 45.100 -0.984 0.000 0.914 26 G HN 0.478 nan 8.290 nan 0.000 0.480 27 Y N -0.568 119.781 120.300 0.082 0.000 2.576 27 Y HA 0.597 5.147 4.550 -0.000 0.000 0.346 27 Y C -0.256 175.688 175.900 0.073 0.000 1.018 27 Y CA -0.971 57.250 58.100 0.201 0.000 1.050 27 Y CB 2.940 41.371 38.460 -0.048 0.000 1.280 27 Y HN 0.354 nan 8.280 nan 0.000 0.474 28 V N 2.227 122.217 119.914 0.128 0.000 2.462 28 V HA 0.255 4.375 4.120 -0.000 0.000 0.288 28 V C -1.149 174.990 176.094 0.075 0.000 1.020 28 V CA -1.148 61.118 62.300 -0.057 0.000 0.857 28 V CB 1.203 32.846 31.823 -0.301 0.000 1.013 28 V HN 0.932 nan 8.190 nan 0.000 0.431 29 D N 4.338 124.781 120.400 0.071 0.000 2.716 29 D HA -0.183 4.457 4.640 -0.000 0.000 0.239 29 D C 0.913 177.266 176.300 0.088 0.000 1.125 29 D CA 1.188 55.234 54.000 0.075 0.000 0.681 29 D CB -0.902 39.952 40.800 0.091 0.000 1.070 29 D HN 0.879 nan 8.370 nan 0.000 0.432 30 N N -2.583 116.160 118.700 0.073 0.000 2.863 30 N HA -0.267 4.472 4.740 -0.000 0.000 0.245 30 N C 0.301 175.946 175.510 0.226 0.000 1.001 30 N CA 1.596 54.656 53.050 0.017 0.000 0.901 30 N CB -0.618 37.846 38.487 -0.038 0.000 1.124 30 N HN 0.493 nan 8.380 nan 0.000 0.582 31 K N 2.378 122.983 120.400 0.341 0.000 2.183 31 K HA 0.305 4.625 4.320 -0.000 0.000 0.274 31 K C -0.185 176.657 176.600 0.403 0.000 1.009 31 K CA -0.462 56.058 56.287 0.388 0.000 0.888 31 K CB 1.062 33.785 32.500 0.372 0.000 1.078 31 K HN 0.139 nan 8.250 nan 0.000 0.459 32 E N 3.776 124.115 120.200 0.231 0.000 2.344 32 E HA 0.078 4.427 4.350 -0.000 0.000 0.270 32 E C -0.360 176.225 176.600 -0.025 0.000 1.021 32 E CA -0.164 56.145 56.400 -0.152 0.000 0.887 32 E CB 0.289 29.851 29.700 -0.230 0.000 0.997 32 E HN 0.672 nan 8.360 nan 0.000 0.429 33 F N 3.377 123.102 119.950 -0.375 0.000 2.834 33 F HA 0.255 4.782 4.527 -0.000 0.000 0.332 33 F C -0.518 175.087 175.800 -0.325 0.000 1.056 33 F CA -0.378 57.350 58.000 -0.454 0.000 1.178 33 F CB 0.051 38.689 39.000 -0.604 0.000 1.037 33 F HN 0.136 nan 8.300 nan 0.000 0.580 34 V N -0.752 118.678 119.914 -0.807 0.000 3.147 34 V HA 0.770 4.890 4.120 -0.000 0.000 0.306 34 V C -0.924 175.031 176.094 -0.232 0.000 1.209 34 V CA -1.198 60.813 62.300 -0.481 0.000 1.023 34 V CB 2.007 33.422 31.823 -0.680 0.000 1.059 34 V HN 0.424 nan 8.190 nan 0.000 0.435 35 R N 1.276 121.838 120.500 0.104 0.000 2.663 35 R HA 0.734 5.074 4.340 -0.000 0.000 0.267 35 R C -2.606 173.829 176.300 0.225 0.000 1.038 35 R CA -0.556 55.617 56.100 0.122 0.000 0.886 35 R CB 2.470 32.736 30.300 -0.056 0.000 1.249 35 R HN 0.935 nan 8.270 nan 0.000 0.463 36 F N 2.570 122.417 119.950 -0.171 0.000 2.588 36 F HA 0.428 4.954 4.527 -0.000 0.000 0.318 36 F C -1.787 173.824 175.800 -0.314 0.000 1.155 36 F CA -0.641 57.141 58.000 -0.363 0.000 0.967 36 F CB 1.986 40.455 39.000 -0.885 0.000 1.236 36 F HN 0.396 nan 8.300 nan 0.000 0.455 37 D N 3.262 123.219 120.400 -0.738 0.000 2.542 37 D HA 0.163 4.802 4.640 -0.000 0.000 0.252 37 D C 0.689 176.636 176.300 -0.589 0.000 1.222 37 D CA 0.159 53.879 54.000 -0.467 0.000 0.895 37 D CB 2.143 42.773 40.800 -0.283 0.000 1.207 37 D HN 0.610 nan 8.370 nan 0.000 0.558 38 S N 2.333 117.870 115.700 -0.272 0.000 2.462 38 S HA -0.197 4.272 4.470 -0.000 0.000 0.243 38 S C 0.992 175.523 174.600 -0.115 0.000 1.003 38 S CA 0.983 59.130 58.200 -0.089 0.000 0.970 38 S CB 0.112 63.435 63.200 0.205 0.000 0.762 38 S HN 0.342 nan 8.310 nan 0.000 0.510 39 D N 1.825 122.143 120.400 -0.136 0.000 2.348 39 D HA 0.411 5.051 4.640 -0.000 0.000 0.211 39 D C 0.898 177.121 176.300 -0.128 0.000 0.998 39 D CA 0.642 54.582 54.000 -0.100 0.000 0.873 39 D CB -0.055 40.699 40.800 -0.077 0.000 0.925 39 D HN 0.629 nan 8.370 nan 0.000 0.524 40 A N 0.651 123.352 122.820 -0.197 0.000 2.483 40 A HA 0.024 4.344 4.320 -0.000 0.000 0.238 40 A C 1.509 179.008 177.584 -0.142 0.000 1.070 40 A CA -0.082 51.844 52.037 -0.185 0.000 0.770 40 A CB 0.302 19.148 19.000 -0.257 0.000 1.008 40 A HN 0.169 nan 8.150 nan 0.000 0.497 41 E N 1.208 121.342 120.200 -0.110 0.000 2.070 41 E HA -0.221 4.129 4.350 -0.000 0.000 0.197 41 E C 0.505 177.056 176.600 -0.082 0.000 1.004 41 E CA 1.463 57.815 56.400 -0.081 0.000 0.805 41 E CB 0.014 29.674 29.700 -0.068 0.000 0.744 41 E HN 0.678 nan 8.360 nan 0.000 0.451 42 N N 0.729 119.369 118.700 -0.099 0.000 2.898 42 N HA 0.203 4.943 4.740 -0.000 0.000 0.245 42 N C -2.769 172.661 175.510 -0.132 0.000 1.185 42 N CA -1.884 51.114 53.050 -0.087 0.000 0.879 42 N CB 1.079 39.526 38.487 -0.067 0.000 1.157 42 N HN -0.087 nan 8.380 nan 0.000 0.503 43 P HA 0.025 nan 4.420 nan 0.000 0.258 43 P C -0.514 176.692 177.300 -0.157 0.000 1.172 43 P CA 0.589 63.491 63.100 -0.329 0.000 0.762 43 P CB 0.333 31.887 31.700 -0.245 0.000 0.764 44 R N 2.965 123.328 120.500 -0.227 0.000 2.728 44 R HA 0.218 4.558 4.340 -0.000 0.000 0.259 44 R C -1.417 174.984 176.300 0.169 0.000 1.057 44 R CA -0.705 55.463 56.100 0.114 0.000 0.908 44 R CB 0.481 30.821 30.300 0.066 0.000 1.259 44 R HN 0.164 nan 8.270 nan 0.000 0.472 45 Y N 1.449 121.984 120.300 0.392 0.000 2.497 45 Y HA 0.201 4.750 4.550 -0.000 0.000 0.334 45 Y C 0.381 176.375 175.900 0.157 0.000 1.199 45 Y CA 0.777 59.094 58.100 0.363 0.000 1.425 45 Y CB 0.972 39.704 38.460 0.454 0.000 1.291 45 Y HN 0.554 nan 8.280 nan 0.000 0.562 46 E N 4.285 124.603 120.200 0.196 0.000 2.288 46 E HA 0.478 4.828 4.350 -0.000 0.000 0.268 46 E C -2.815 173.647 176.600 -0.230 0.000 0.885 46 E CA -2.686 53.573 56.400 -0.236 0.000 0.767 46 E CB 1.666 31.243 29.700 -0.205 0.000 1.220 46 E HN 0.173 nan 8.360 nan 0.000 0.427 47 P HA 0.173 nan 4.420 nan 0.000 0.268 47 P C -0.151 177.040 177.300 -0.182 0.000 1.205 47 P CA -0.043 62.953 63.100 -0.174 0.000 0.771 47 P CB 0.667 32.221 31.700 -0.243 0.000 0.858 48 R N 0.943 121.326 120.500 -0.195 0.000 2.541 48 R HA 0.451 4.790 4.340 -0.000 0.000 0.332 48 R C -0.221 175.925 176.300 -0.257 0.000 0.951 48 R CA -0.052 55.921 56.100 -0.212 0.000 1.136 48 R CB 0.803 30.976 30.300 -0.213 0.000 1.449 48 R HN 0.495 nan 8.270 nan 0.000 0.531 49 A N 1.475 124.059 122.820 -0.394 0.000 2.414 49 A HA 0.571 4.891 4.320 -0.000 0.000 0.306 49 A C -2.034 175.237 177.584 -0.523 0.000 1.054 49 A CA -1.265 50.422 52.037 -0.584 0.000 0.724 49 A CB 1.859 20.117 19.000 -1.236 0.000 1.267 49 A HN -0.178 nan 8.150 nan 0.000 0.418 50 P HA -0.171 nan 4.420 nan 0.000 0.215 50 P C 1.293 178.570 177.300 -0.038 0.000 1.153 50 P CA 1.620 64.649 63.100 -0.119 0.000 0.853 50 P CB -0.221 31.474 31.700 -0.008 0.000 0.788 51 W N -1.418 119.910 121.300 0.047 0.000 2.632 51 W HA 0.032 4.692 4.660 -0.000 0.000 0.248 51 W C 1.088 177.647 176.519 0.067 0.000 1.259 51 W CA -0.006 57.367 57.345 0.046 0.000 1.288 51 W CB -1.443 28.034 29.460 0.027 0.000 1.136 51 W HN -0.099 nan 8.180 nan 0.000 0.640 52 M N 1.183 120.769 119.600 -0.023 0.000 2.514 52 M HA 0.007 4.487 4.480 -0.000 0.000 0.258 52 M C 1.575 177.989 176.300 0.189 0.000 1.119 52 M CA 0.796 56.140 55.300 0.074 0.000 1.111 52 M CB -0.780 31.785 32.600 -0.059 0.000 1.390 52 M HN 0.101 nan 8.290 nan 0.000 0.475 53 E N -0.182 120.099 120.200 0.135 0.000 2.401 53 E HA -0.220 4.130 4.350 -0.000 0.000 0.199 53 E C 1.613 178.313 176.600 0.167 0.000 1.023 53 E CA 0.523 57.012 56.400 0.149 0.000 0.859 53 E CB 0.013 29.751 29.700 0.064 0.000 0.780 53 E HN 0.330 nan 8.360 nan 0.000 0.523 54 Q N 0.897 120.794 119.800 0.161 0.000 2.369 54 Q HA -0.054 4.286 4.340 -0.000 0.000 0.206 54 Q C 0.020 176.097 176.000 0.129 0.000 0.963 54 Q CA 0.665 56.551 55.803 0.138 0.000 0.894 54 Q CB 0.298 29.121 28.738 0.142 0.000 0.965 54 Q HN 0.118 nan 8.270 nan 0.000 0.475 55 E N -0.400 119.869 120.200 0.116 0.000 2.366 55 E HA 0.369 4.718 4.350 -0.000 0.000 0.266 55 E C 0.047 176.764 176.600 0.196 0.000 1.051 55 E CA 0.117 56.536 56.400 0.033 0.000 0.884 55 E CB 0.668 30.108 29.700 -0.432 0.000 1.006 55 E HN 0.265 nan 8.360 nan 0.000 0.417 56 G N 1.515 110.426 108.800 0.186 0.000 2.511 56 G HA2 0.290 4.250 3.960 -0.000 0.000 0.316 56 G HA3 0.290 4.250 3.960 -0.000 0.000 0.316 56 G C -1.764 173.338 174.900 0.336 0.000 1.210 56 G CA -1.319 43.927 45.100 0.244 0.000 0.969 56 G HN 0.226 nan 8.290 nan 0.000 0.492 57 P HA -0.225 nan 4.420 nan 0.000 0.217 57 P C 1.923 179.398 177.300 0.292 0.000 1.158 57 P CA 1.892 65.205 63.100 0.355 0.000 0.887 57 P CB 0.171 32.002 31.700 0.217 0.000 0.792 58 E N -0.558 119.762 120.200 0.201 0.000 2.187 58 E HA -0.273 4.077 4.350 -0.000 0.000 0.199 58 E C 2.026 178.686 176.600 0.099 0.000 1.004 58 E CA 1.706 58.191 56.400 0.142 0.000 0.813 58 E CB -1.717 28.060 29.700 0.128 0.000 0.736 58 E HN 0.389 nan 8.360 nan 0.000 0.468 59 Y N 0.165 120.432 120.300 -0.056 0.000 2.163 59 Y HA -0.125 4.425 4.550 -0.000 0.000 0.288 59 Y C 1.975 177.678 175.900 -0.328 0.000 1.136 59 Y CA 1.891 59.822 58.100 -0.281 0.000 1.147 59 Y CB -0.509 37.660 38.460 -0.484 0.000 0.987 59 Y HN -0.007 nan 8.280 nan 0.000 0.509 60 W N 0.406 121.844 121.300 0.229 0.000 2.409 60 W HA -0.061 4.598 4.660 -0.000 0.000 0.299 60 W C 2.447 179.015 176.519 0.082 0.000 1.203 60 W CA 0.842 58.282 57.345 0.158 0.000 1.298 60 W CB -0.419 29.160 29.460 0.199 0.000 1.127 60 W HN -0.057 nan 8.180 nan 0.000 0.528 61 E N 1.034 121.396 120.200 0.271 0.000 2.058 61 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 61 E C 2.059 178.717 176.600 0.096 0.000 0.997 61 E CA 1.421 57.924 56.400 0.172 0.000 0.801 61 E CB -0.257 29.522 29.700 0.131 0.000 0.746 61 E HN 0.355 nan 8.360 nan 0.000 0.450 62 R N 0.327 120.837 120.500 0.017 0.000 2.070 62 R HA -0.098 4.242 4.340 -0.000 0.000 0.233 62 R C 2.248 178.502 176.300 -0.078 0.000 1.137 62 R CA 1.097 57.166 56.100 -0.052 0.000 0.945 62 R CB -0.240 29.991 30.300 -0.113 0.000 0.845 62 R HN 0.122 nan 8.270 nan 0.000 0.430 63 E N 0.247 120.350 120.200 -0.161 0.000 2.110 63 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 63 E C 1.996 178.745 176.600 0.249 0.000 0.988 63 E CA 1.394 57.739 56.400 -0.091 0.000 0.804 63 E CB -0.283 29.191 29.700 -0.376 0.000 0.745 63 E HN 0.299 nan 8.360 nan 0.000 0.458 64 T N 1.609 116.333 114.554 0.285 0.000 2.867 64 T HA -0.115 4.235 4.350 -0.000 0.000 0.268 64 T C 1.731 176.486 174.700 0.091 0.000 1.057 64 T CA 0.868 63.125 62.100 0.261 0.000 1.136 64 T CB 0.015 69.066 68.868 0.304 0.000 0.874 64 T HN 0.048 nan 8.240 nan 0.000 0.466 65 Q N 0.770 120.608 119.800 0.063 0.000 2.230 65 Q HA 0.040 4.380 4.340 -0.000 0.000 0.202 65 Q C 2.224 178.202 176.000 -0.036 0.000 0.963 65 Q CA 1.034 56.847 55.803 0.016 0.000 0.866 65 Q CB -0.191 28.556 28.738 0.015 0.000 0.931 65 Q HN 0.487 nan 8.270 nan 0.000 0.452 66 K N 0.100 120.475 120.400 -0.043 0.000 2.103 66 K HA -0.027 4.292 4.320 -0.000 0.000 0.204 66 K C 1.932 178.448 176.600 -0.141 0.000 1.052 66 K CA 0.906 57.146 56.287 -0.078 0.000 0.945 66 K CB 0.071 32.523 32.500 -0.080 0.000 0.722 66 K HN 0.102 nan 8.250 nan 0.000 0.443 67 A N 1.395 124.078 122.820 -0.228 0.000 1.877 67 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 67 A C 1.929 179.182 177.584 -0.551 0.000 1.186 67 A CA 1.659 53.332 52.037 -0.607 0.000 0.620 67 A CB -0.387 17.647 19.000 -1.610 0.000 0.822 67 A HN 0.168 nan 8.150 nan 0.000 0.443 68 K N -0.203 120.009 120.400 -0.313 0.000 2.059 68 K HA -0.132 4.188 4.320 -0.000 0.000 0.212 68 K C 1.989 178.507 176.600 -0.136 0.000 1.050 68 K CA 1.678 57.887 56.287 -0.130 0.000 0.927 68 K CB -0.973 31.520 32.500 -0.013 0.000 0.714 68 K HN 0.457 nan 8.250 nan 0.000 0.447 69 G N 0.022 108.753 108.800 -0.115 0.000 2.404 69 G HA2 -0.256 3.703 3.960 -0.000 0.000 0.215 69 G HA3 -0.256 3.703 3.960 -0.000 0.000 0.215 69 G C 1.351 176.219 174.900 -0.053 0.000 1.174 69 G CA 0.372 45.439 45.100 -0.056 0.000 0.780 69 G HN 0.205 nan 8.290 nan 0.000 0.537 70 Q N 0.284 119.986 119.800 -0.163 0.000 2.112 70 Q HA -0.160 4.180 4.340 -0.000 0.000 0.206 70 Q C 2.319 178.191 176.000 -0.213 0.000 0.987 70 Q CA 1.716 57.431 55.803 -0.146 0.000 0.858 70 Q CB -0.445 28.138 28.738 -0.258 0.000 0.905 70 Q HN 0.785 nan 8.270 nan 0.000 0.420 71 E N 0.000 119.823 120.200 -0.628 0.000 2.038 71 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 71 E C 1.921 178.499 176.600 -0.037 0.000 1.000 71 E CA 1.078 57.160 56.400 -0.530 0.000 0.803 71 E CB 0.188 29.684 29.700 -0.340 0.000 0.750 71 E HN 0.210 nan 8.360 nan 0.000 0.448 72 Q N -0.294 119.511 119.800 0.010 0.000 2.135 72 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 72 Q C 1.724 177.796 176.000 0.120 0.000 0.981 72 Q CA 1.488 57.327 55.803 0.060 0.000 0.856 72 Q CB -0.668 28.095 28.738 0.042 0.000 0.902 72 Q HN 0.510 nan 8.270 nan 0.000 0.425 73 W N 0.335 121.631 121.300 -0.007 0.000 2.333 73 W HA -0.244 4.416 4.660 -0.000 0.000 0.316 73 W C 1.823 178.341 176.519 -0.001 0.000 1.215 73 W CA 1.517 58.864 57.345 0.002 0.000 1.278 73 W CB -0.517 28.959 29.460 0.026 0.000 1.154 73 W HN 0.069 nan 8.180 nan 0.000 0.486 74 F N 0.666 120.845 119.950 0.383 0.000 2.134 74 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 74 F C 2.620 178.450 175.800 0.050 0.000 1.097 74 F CA 2.175 60.347 58.000 0.288 0.000 1.264 74 F CB -1.144 38.031 39.000 0.292 0.000 1.001 74 F HN -0.153 nan 8.300 nan 0.000 0.479 75 R N 0.810 121.428 120.500 0.198 0.000 2.070 75 R HA -0.134 4.206 4.340 -0.000 0.000 0.233 75 R C 1.973 178.245 176.300 -0.047 0.000 1.137 75 R CA 2.129 58.277 56.100 0.079 0.000 0.945 75 R CB -1.297 29.043 30.300 0.067 0.000 0.845 75 R HN 0.161 nan 8.270 nan 0.000 0.430 76 V N 0.548 120.393 119.914 -0.115 0.000 2.295 76 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 76 V C 2.339 178.234 176.094 -0.332 0.000 1.049 76 V CA 2.232 64.406 62.300 -0.210 0.000 1.024 76 V CB -0.693 30.987 31.823 -0.238 0.000 0.648 76 V HN 0.433 nan 8.190 nan 0.000 0.447 77 S N -0.092 115.314 115.700 -0.491 0.000 2.353 77 S HA -0.199 4.270 4.470 -0.000 0.000 0.222 77 S C 1.921 176.254 174.600 -0.445 0.000 1.035 77 S CA 1.569 59.398 58.200 -0.619 0.000 1.025 77 S CB -0.499 62.128 63.200 -0.955 0.000 0.902 77 S HN 0.350 nan 8.310 nan 0.000 0.440 78 L N 1.693 122.753 121.223 -0.273 0.000 2.051 78 L HA -0.139 4.201 4.340 -0.000 0.000 0.214 78 L C 2.376 179.105 176.870 -0.235 0.000 1.076 78 L CA 1.741 56.476 54.840 -0.174 0.000 0.758 78 L CB -0.817 41.251 42.059 0.015 0.000 0.890 78 L HN 0.185 nan 8.230 nan 0.000 0.433 79 R N -0.427 119.938 120.500 -0.224 0.000 2.073 79 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 79 R C 1.993 178.094 176.300 -0.332 0.000 1.134 79 R CA 1.502 57.467 56.100 -0.224 0.000 0.952 79 R CB -0.278 29.913 30.300 -0.180 0.000 0.850 79 R HN 0.412 nan 8.270 nan 0.000 0.433 80 N N 0.316 118.752 118.700 -0.440 0.000 2.289 80 N HA -0.141 4.599 4.740 -0.000 0.000 0.184 80 N C 1.605 176.570 175.510 -0.908 0.000 1.016 80 N CA 1.163 53.813 53.050 -0.666 0.000 0.872 80 N CB -0.143 37.926 38.487 -0.697 0.000 0.973 80 N HN 0.289 nan 8.380 nan 0.000 0.433 81 L N 0.324 121.136 121.223 -0.684 0.000 2.109 81 L HA -0.032 4.308 4.340 -0.000 0.000 0.207 81 L C 2.147 178.860 176.870 -0.262 0.000 1.086 81 L CA 0.556 55.050 54.840 -0.577 0.000 0.760 81 L CB -0.389 41.133 42.059 -0.897 0.000 0.910 81 L HN 0.112 nan 8.230 nan 0.000 0.437 82 L N -0.316 120.746 121.223 -0.268 0.000 2.129 82 L HA -0.190 4.150 4.340 -0.000 0.000 0.212 82 L C 2.563 179.368 176.870 -0.109 0.000 1.087 82 L CA 1.376 56.123 54.840 -0.155 0.000 0.757 82 L CB -1.030 40.924 42.059 -0.175 0.000 0.896 82 L HN 0.350 nan 8.230 nan 0.000 0.434 83 G N -0.990 107.668 108.800 -0.237 0.000 2.464 83 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.214 83 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.214 83 G C 1.214 176.047 174.900 -0.112 0.000 1.218 83 G CA 0.431 45.407 45.100 -0.207 0.000 0.794 83 G HN 0.195 nan 8.290 nan 0.000 0.542 84 Y N 0.007 120.193 120.300 -0.189 0.000 2.193 84 Y HA -0.080 4.470 4.550 -0.000 0.000 0.285 84 Y C 2.328 178.026 175.900 -0.336 0.000 1.166 84 Y CA 0.342 58.260 58.100 -0.305 0.000 1.181 84 Y CB -0.935 37.247 38.460 -0.463 0.000 0.976 84 Y HN 0.301 nan 8.280 nan 0.000 0.520 85 Y N -0.096 120.260 120.300 0.094 0.000 2.490 85 Y HA 0.079 4.629 4.550 -0.000 0.000 0.281 85 Y C 1.090 177.021 175.900 0.052 0.000 1.174 85 Y CA -0.004 58.150 58.100 0.091 0.000 1.295 85 Y CB -0.381 38.160 38.460 0.135 0.000 1.062 85 Y HN 0.170 nan 8.280 nan 0.000 0.522 86 N N 1.958 120.729 118.700 0.117 0.000 2.688 86 N HA -0.243 4.497 4.740 -0.000 0.000 0.258 86 N C -1.029 174.535 175.510 0.090 0.000 1.016 86 N CA 0.501 53.593 53.050 0.071 0.000 0.747 86 N CB -0.789 37.732 38.487 0.057 0.000 0.895 86 N HN 0.530 nan 8.380 nan 0.000 0.543 87 Q N 0.339 120.191 119.800 0.087 0.000 2.230 87 Q HA 0.359 4.699 4.340 -0.000 0.000 0.253 87 Q C -0.101 175.934 176.000 0.059 0.000 0.919 87 Q CA -0.567 55.290 55.803 0.090 0.000 0.908 87 Q CB 1.254 30.044 28.738 0.088 0.000 1.245 87 Q HN 0.217 nan 8.270 nan 0.000 0.437 88 S N 1.294 117.040 115.700 0.077 0.000 2.531 88 S HA 0.150 4.620 4.470 -0.000 0.000 0.279 88 S C 0.400 175.046 174.600 0.077 0.000 1.305 88 S CA -0.451 57.786 58.200 0.061 0.000 1.058 88 S CB 0.765 63.997 63.200 0.054 0.000 0.899 88 S HN 0.710 nan 8.310 nan 0.000 0.493 89 A N 3.396 126.245 122.820 0.048 0.000 2.558 89 A HA 0.376 4.696 4.320 -0.000 0.000 0.235 89 A C 0.924 178.546 177.584 0.063 0.000 1.677 89 A CA 0.049 52.117 52.037 0.052 0.000 1.531 89 A CB -0.960 18.054 19.000 0.023 0.000 0.841 89 A HN 0.827 nan 8.150 nan 0.000 0.631 90 G N -0.808 108.042 108.800 0.083 0.000 3.171 90 G HA2 0.633 4.593 3.960 -0.000 0.000 0.305 90 G HA3 0.633 4.593 3.960 -0.000 0.000 0.305 90 G C 0.016 174.947 174.900 0.051 0.000 1.584 90 G CA 0.329 45.463 45.100 0.057 0.000 1.070 90 G HN 1.361 nan 8.290 nan 0.000 0.535 91 G N 0.603 109.427 108.800 0.040 0.000 2.288 91 G HA2 0.547 4.507 3.960 -0.000 0.000 0.227 91 G HA3 0.547 4.507 3.960 -0.000 0.000 0.227 91 G C -0.447 174.420 174.900 -0.055 0.000 1.339 91 G CA 0.402 45.484 45.100 -0.030 0.000 1.057 91 G HN 1.816 nan 8.290 nan 0.000 0.470 92 S N -0.644 114.911 115.700 -0.243 0.000 2.569 92 S HA 0.897 5.366 4.470 -0.000 0.000 0.280 92 S C -1.112 173.156 174.600 -0.554 0.000 1.111 92 S CA -0.732 57.343 58.200 -0.208 0.000 0.887 92 S CB 2.291 65.431 63.200 -0.099 0.000 1.095 92 S HN 1.038 nan 8.310 nan 0.000 0.476 93 H N -0.044 119.035 119.070 0.016 0.000 2.980 93 H HA 0.617 5.173 4.556 -0.000 0.000 0.367 93 H C -1.032 174.324 175.328 0.047 0.000 1.206 93 H CA -0.743 55.299 56.048 -0.009 0.000 1.126 93 H CB 2.246 32.048 29.762 0.067 0.000 1.838 93 H HN 0.727 nan 8.280 nan 0.000 0.552 94 T N 2.156 116.784 114.554 0.124 0.000 2.861 94 T HA 0.355 4.705 4.350 -0.000 0.000 0.287 94 T C -0.772 174.097 174.700 0.281 0.000 1.003 94 T CA -0.650 61.552 62.100 0.169 0.000 0.977 94 T CB 1.632 70.552 68.868 0.087 0.000 0.996 94 T HN 0.184 nan 8.240 nan 0.000 0.448 95 L N 3.426 124.878 121.223 0.382 0.000 2.372 95 L HA 0.494 4.833 4.340 -0.000 0.000 0.273 95 L C -0.716 176.496 176.870 0.570 0.000 0.989 95 L CA -0.164 54.966 54.840 0.484 0.000 0.841 95 L CB 1.479 43.824 42.059 0.477 0.000 1.225 95 L HN 0.623 nan 8.230 nan 0.000 0.414 96 Q N 3.122 123.198 119.800 0.461 0.000 2.266 96 Q HA 0.623 4.963 4.340 -0.000 0.000 0.261 96 Q C -1.211 175.024 176.000 0.391 0.000 0.985 96 Q CA -0.588 55.453 55.803 0.397 0.000 0.873 96 Q CB 2.561 31.423 28.738 0.208 0.000 1.306 96 Q HN 0.571 nan 8.270 nan 0.000 0.447 97 Q N 1.851 121.816 119.800 0.274 0.000 2.359 97 Q HA 0.580 4.920 4.340 -0.000 0.000 0.274 97 Q C -1.726 174.200 176.000 -0.123 0.000 1.074 97 Q CA -0.489 55.312 55.803 -0.002 0.000 0.810 97 Q CB 1.917 30.689 28.738 0.056 0.000 1.342 97 Q HN 0.624 nan 8.270 nan 0.000 0.427 98 M N 2.234 121.688 119.600 -0.244 0.000 2.263 98 M HA 0.455 4.935 4.480 -0.000 0.000 0.295 98 M C -1.093 175.171 176.300 -0.061 0.000 1.028 98 M CA -0.468 54.697 55.300 -0.224 0.000 0.921 98 M CB 2.387 34.740 32.600 -0.412 0.000 1.601 98 M HN 0.759 nan 8.290 nan 0.000 0.440 99 S N 1.592 117.367 115.700 0.125 0.000 2.638 99 S HA 1.061 5.531 4.470 -0.000 0.000 0.274 99 S C -0.538 174.291 174.600 0.382 0.000 1.157 99 S CA -0.178 58.144 58.200 0.203 0.000 0.826 99 S CB 2.526 65.782 63.200 0.094 0.000 1.139 99 S HN 1.206 nan 8.310 nan 0.000 0.474 100 G N -0.738 108.338 108.800 0.460 0.000 2.350 100 G HA2 0.462 4.422 3.960 -0.000 0.000 0.282 100 G HA3 0.462 4.422 3.960 -0.000 0.000 0.282 100 G C -0.922 174.256 174.900 0.463 0.000 1.314 100 G CA -0.077 45.324 45.100 0.501 0.000 0.915 100 G HN 2.284 nan 8.290 nan 0.000 0.499 101 c N -1.046 117.777 118.600 0.372 0.000 3.082 101 c HA 0.815 5.385 4.570 -0.000 0.000 0.324 101 c C -1.233 173.014 174.090 0.261 0.000 1.210 101 c CA -1.295 55.225 56.329 0.320 0.000 1.366 101 c CB 1.620 44.234 42.510 0.174 0.000 1.756 101 c HN 0.768 nan 8.230 nan 0.000 0.485 102 D N 1.638 122.206 120.400 0.279 0.000 2.177 102 D HA 0.580 5.220 4.640 -0.000 0.000 0.247 102 D C -0.579 175.788 176.300 0.112 0.000 1.063 102 D CA 0.100 54.216 54.000 0.194 0.000 0.867 102 D CB 1.741 42.680 40.800 0.233 0.000 1.168 102 D HN 0.614 nan 8.370 nan 0.000 0.445 103 L N 1.989 123.257 121.223 0.075 0.000 2.305 103 L HA 0.430 4.769 4.340 -0.000 0.000 0.284 103 L C 1.221 178.136 176.870 0.076 0.000 1.013 103 L CA -0.710 54.159 54.840 0.049 0.000 0.819 103 L CB 1.714 43.754 42.059 -0.030 0.000 1.227 103 L HN 0.337 nan 8.230 nan 0.000 0.417 104 G N 0.799 109.662 108.800 0.106 0.000 2.631 104 G HA2 0.091 4.050 3.960 -0.000 0.000 0.271 104 G HA3 0.091 4.050 3.960 -0.000 0.000 0.271 104 G C 1.064 176.111 174.900 0.245 0.000 1.302 104 G CA 0.248 45.423 45.100 0.126 0.000 1.002 104 G HN 0.726 nan 8.290 nan 0.000 0.519 105 S N -0.549 115.274 115.700 0.205 0.000 2.402 105 S HA -0.146 4.324 4.470 -0.000 0.000 0.229 105 S C 1.407 176.157 174.600 0.250 0.000 1.021 105 S CA 1.598 59.952 58.200 0.257 0.000 0.974 105 S CB -0.185 63.072 63.200 0.095 0.000 0.800 105 S HN 0.649 nan 8.310 nan 0.000 0.484 106 D N -0.293 120.213 120.400 0.177 0.000 2.344 106 D HA -0.067 4.573 4.640 -0.000 0.000 0.242 106 D C 0.376 176.829 176.300 0.255 0.000 1.159 106 D CA -0.361 53.687 54.000 0.081 0.000 0.859 106 D CB -1.460 39.362 40.800 0.037 0.000 0.925 106 D HN 0.742 nan 8.370 nan 0.000 0.510 107 W N 0.068 121.347 121.300 -0.036 0.000 3.245 107 W HA -0.314 4.345 4.660 -0.000 0.000 0.284 107 W C 0.584 177.063 176.519 -0.065 0.000 1.073 107 W CA -0.221 57.082 57.345 -0.069 0.000 0.611 107 W CB -1.093 28.249 29.460 -0.197 0.000 2.100 107 W HN 0.161 nan 8.180 nan 0.000 1.474 108 R N 1.432 122.047 120.500 0.191 0.000 2.459 108 R HA 0.372 4.712 4.340 -0.000 0.000 0.281 108 R C 0.268 176.604 176.300 0.060 0.000 1.050 108 R CA -0.851 55.301 56.100 0.087 0.000 1.055 108 R CB 0.692 31.027 30.300 0.059 0.000 1.045 108 R HN -0.011 nan 8.270 nan 0.000 0.495 109 L N 5.590 126.831 121.223 0.029 0.000 2.615 109 L HA -0.072 4.268 4.340 -0.000 0.000 0.271 109 L C 0.564 177.451 176.870 0.029 0.000 1.183 109 L CA 0.594 55.449 54.840 0.024 0.000 0.933 109 L CB 0.489 42.550 42.059 0.005 0.000 1.199 109 L HN 0.725 nan 8.230 nan 0.000 0.487 110 L N 5.097 126.347 121.223 0.045 0.000 2.202 110 L HA 0.246 4.585 4.340 -0.000 0.000 0.205 110 L C 0.770 177.651 176.870 0.019 0.000 1.083 110 L CA 0.954 55.819 54.840 0.042 0.000 0.790 110 L CB -0.202 41.895 42.059 0.063 0.000 0.942 110 L HN 0.911 nan 8.230 nan 0.000 0.452 111 R N -1.613 118.902 120.500 0.025 0.000 2.739 111 R HA 0.442 4.782 4.340 -0.000 0.000 0.266 111 R C -1.160 175.092 176.300 -0.079 0.000 1.044 111 R CA -0.081 55.974 56.100 -0.075 0.000 0.885 111 R CB 1.253 31.474 30.300 -0.131 0.000 1.260 111 R HN 0.112 nan 8.270 nan 0.000 0.477 112 G N 1.609 110.264 108.800 -0.243 0.000 2.453 112 G HA2 0.664 4.624 3.960 -0.000 0.000 0.323 112 G HA3 0.664 4.624 3.960 -0.000 0.000 0.323 112 G C -1.864 172.827 174.900 -0.349 0.000 1.198 112 G CA -0.307 44.729 45.100 -0.106 0.000 0.959 112 G HN 0.322 nan 8.290 nan 0.000 0.482 113 Y N 0.198 120.555 120.300 0.095 0.000 2.477 113 Y HA 0.701 5.251 4.550 -0.000 0.000 0.347 113 Y C -0.276 175.652 175.900 0.047 0.000 0.981 113 Y CA -1.298 56.843 58.100 0.069 0.000 1.033 113 Y CB 2.820 41.330 38.460 0.083 0.000 1.245 113 Y HN 0.393 nan 8.280 nan 0.000 0.455 114 L N 4.662 125.969 121.223 0.140 0.000 2.752 114 L HA 0.335 4.675 4.340 -0.000 0.000 0.257 114 L C -1.847 175.066 176.870 0.071 0.000 0.968 114 L CA -0.212 54.630 54.840 0.004 0.000 0.953 114 L CB 1.462 43.478 42.059 -0.072 0.000 1.286 114 L HN 1.017 nan 8.230 nan 0.000 0.443 115 Q N 3.144 122.920 119.800 -0.039 0.000 2.391 115 Q HA 0.677 5.017 4.340 -0.000 0.000 0.279 115 Q C -1.978 174.014 176.000 -0.014 0.000 1.028 115 Q CA -0.828 55.063 55.803 0.146 0.000 0.836 115 Q CB 2.663 31.502 28.738 0.169 0.000 1.414 115 Q HN 0.320 nan 8.270 nan 0.000 0.397 116 F N 0.328 120.439 119.950 0.269 0.000 2.561 116 F HA 0.875 5.401 4.527 -0.000 0.000 0.321 116 F C -0.370 175.601 175.800 0.284 0.000 1.065 116 F CA -0.897 57.271 58.000 0.280 0.000 0.934 116 F CB 2.436 41.640 39.000 0.341 0.000 1.215 116 F HN 0.788 nan 8.300 nan 0.000 0.471 117 A N 1.588 124.677 122.820 0.447 0.000 2.374 117 A HA 0.669 4.989 4.320 -0.000 0.000 0.305 117 A C -2.308 175.488 177.584 0.353 0.000 1.053 117 A CA -0.611 51.636 52.037 0.350 0.000 0.726 117 A CB 0.926 20.059 19.000 0.222 0.000 1.229 117 A HN 0.663 nan 8.150 nan 0.000 0.431 118 Y N 1.955 122.338 120.300 0.139 0.000 2.352 118 Y HA 0.438 4.987 4.550 -0.000 0.000 0.339 118 Y C 0.421 176.334 175.900 0.021 0.000 0.992 118 Y CA -0.857 57.257 58.100 0.024 0.000 1.100 118 Y CB 1.007 39.387 38.460 -0.134 0.000 1.192 118 Y HN 0.909 nan 8.280 nan 0.000 0.458 119 E N 3.630 123.600 120.200 -0.383 0.000 2.476 119 E HA -0.244 4.106 4.350 -0.000 0.000 0.251 119 E C 1.074 177.602 176.600 -0.119 0.000 1.130 119 E CA 1.151 57.342 56.400 -0.349 0.000 0.736 119 E CB -1.817 27.567 29.700 -0.526 0.000 1.298 119 E HN 1.296 nan 8.360 nan 0.000 0.400 120 G N -0.068 108.724 108.800 -0.013 0.000 2.168 120 G HA2 -0.387 3.572 3.960 -0.000 0.000 0.263 120 G HA3 -0.387 3.572 3.960 -0.000 0.000 0.263 120 G C 0.255 175.188 174.900 0.055 0.000 0.977 120 G CA 0.910 46.030 45.100 0.032 0.000 0.659 120 G HN 0.389 nan 8.290 nan 0.000 0.533 121 R N 0.191 120.736 120.500 0.076 0.000 2.711 121 R HA 0.457 4.797 4.340 -0.000 0.000 0.284 121 R C -1.066 175.348 176.300 0.189 0.000 0.968 121 R CA -1.137 55.029 56.100 0.110 0.000 0.924 121 R CB 1.127 31.481 30.300 0.089 0.000 1.162 121 R HN 0.055 nan 8.270 nan 0.000 0.465 122 D N 1.736 122.243 120.400 0.179 0.000 2.487 122 D HA -0.089 4.551 4.640 -0.000 0.000 0.243 122 D C -0.070 176.405 176.300 0.292 0.000 1.154 122 D CA 0.726 54.859 54.000 0.221 0.000 0.876 122 D CB 0.486 41.384 40.800 0.164 0.000 1.161 122 D HN 0.479 nan 8.370 nan 0.000 0.478 123 Y N 2.994 123.417 120.300 0.204 0.000 2.543 123 Y HA 0.282 4.832 4.550 -0.000 0.000 0.249 123 Y C 0.224 176.198 175.900 0.123 0.000 1.081 123 Y CA 0.057 58.263 58.100 0.178 0.000 1.336 123 Y CB 0.238 38.817 38.460 0.198 0.000 1.208 123 Y HN 0.368 nan 8.280 nan 0.000 0.502 124 I N 0.800 121.491 120.570 0.202 0.000 2.740 124 I HA 0.727 4.897 4.170 -0.000 0.000 0.303 124 I C -1.500 174.897 176.117 0.467 0.000 1.044 124 I CA -0.944 60.419 61.300 0.105 0.000 1.064 124 I CB 1.969 39.864 38.000 -0.175 0.000 1.249 124 I HN 0.306 nan 8.210 nan 0.000 0.433 125 A N 6.101 129.238 122.820 0.529 0.000 2.513 125 A HA 0.573 4.893 4.320 -0.000 0.000 0.296 125 A C -1.907 175.947 177.584 0.451 0.000 1.052 125 A CA -0.532 51.808 52.037 0.506 0.000 0.714 125 A CB 0.913 20.093 19.000 0.300 0.000 1.279 125 A HN 0.758 nan 8.150 nan 0.000 0.397 126 L N 2.773 124.131 121.223 0.226 0.000 2.418 126 L HA 0.272 4.612 4.340 -0.000 0.000 0.274 126 L C 0.139 176.926 176.870 -0.137 0.000 1.135 126 L CA 0.029 54.701 54.840 -0.279 0.000 0.870 126 L CB 0.062 41.864 42.059 -0.428 0.000 1.154 126 L HN 0.703 nan 8.230 nan 0.000 0.462 127 N N 3.413 122.017 118.700 -0.159 0.000 2.415 127 N HA -0.068 4.672 4.740 -0.000 0.000 0.248 127 N C 0.777 176.212 175.510 -0.125 0.000 1.271 127 N CA 0.040 53.035 53.050 -0.092 0.000 0.913 127 N CB 0.610 39.058 38.487 -0.066 0.000 1.129 127 N HN 0.725 nan 8.380 nan 0.000 0.444 128 E N 0.546 120.683 120.200 -0.105 0.000 2.273 128 E HA -0.244 4.105 4.350 -0.000 0.000 0.198 128 E C 0.226 176.759 176.600 -0.111 0.000 1.002 128 E CA 1.571 57.893 56.400 -0.131 0.000 0.828 128 E CB 0.020 29.656 29.700 -0.108 0.000 0.747 128 E HN 0.613 nan 8.360 nan 0.000 0.491 129 D N -0.566 119.779 120.400 -0.093 0.000 2.363 129 D HA -0.115 4.525 4.640 -0.000 0.000 0.226 129 D C 0.713 176.957 176.300 -0.093 0.000 1.020 129 D CA 0.110 54.063 54.000 -0.078 0.000 0.892 129 D CB -0.017 40.748 40.800 -0.059 0.000 0.900 129 D HN 0.164 nan 8.370 nan 0.000 0.531 130 L N -1.436 119.710 121.223 -0.128 0.000 4.137 130 L HA -0.302 4.037 4.340 -0.000 0.000 0.421 130 L C 1.083 177.863 176.870 -0.150 0.000 1.162 130 L CA 1.128 55.883 54.840 -0.142 0.000 0.978 130 L CB -1.757 40.252 42.059 -0.084 0.000 1.957 130 L HN 0.253 nan 8.230 nan 0.000 0.978 131 K N -1.877 118.429 120.400 -0.158 0.000 2.403 131 K HA 0.258 4.578 4.320 -0.000 0.000 0.199 131 K C 0.956 177.457 176.600 -0.166 0.000 1.199 131 K CA 0.891 57.106 56.287 -0.120 0.000 0.924 131 K CB 0.797 33.264 32.500 -0.055 0.000 1.137 131 K HN 0.487 nan 8.250 nan 0.000 0.510 132 T N -1.763 112.681 114.554 -0.183 0.000 2.950 132 T HA 0.493 4.842 4.350 -0.000 0.000 0.288 132 T C -0.799 173.761 174.700 -0.234 0.000 1.035 132 T CA -0.859 61.164 62.100 -0.129 0.000 1.028 132 T CB 1.148 70.014 68.868 -0.003 0.000 1.109 132 T HN 0.071 nan 8.240 nan 0.000 0.514 133 W N -0.104 121.250 121.300 0.089 0.000 2.655 133 W HA 0.606 5.266 4.660 -0.000 0.000 0.358 133 W C -0.284 176.261 176.519 0.044 0.000 1.100 133 W CA -0.737 56.664 57.345 0.092 0.000 1.195 133 W CB 1.856 31.385 29.460 0.114 0.000 1.403 133 W HN 0.594 nan 8.180 nan 0.000 0.589 134 T N 2.011 116.770 114.554 0.342 0.000 2.906 134 T HA 0.616 4.965 4.350 -0.000 0.000 0.302 134 T C -0.493 174.272 174.700 0.109 0.000 1.002 134 T CA -0.494 61.710 62.100 0.172 0.000 0.988 134 T CB 0.664 69.612 68.868 0.132 0.000 0.972 134 T HN 0.499 nan 8.240 nan 0.000 0.447 135 A N 1.982 124.801 122.820 -0.002 0.000 2.303 135 A HA 0.836 5.156 4.320 -0.000 0.000 0.317 135 A C 1.147 178.669 177.584 -0.104 0.000 1.149 135 A CA -0.496 51.446 52.037 -0.158 0.000 0.822 135 A CB 0.717 19.568 19.000 -0.248 0.000 1.131 135 A HN 0.928 nan 8.150 nan 0.000 0.493 136 A N 1.127 123.871 122.820 -0.127 0.000 2.169 136 A HA 0.448 4.768 4.320 -0.000 0.000 0.210 136 A C 0.384 177.960 177.584 -0.014 0.000 1.168 136 A CA 1.319 53.341 52.037 -0.024 0.000 0.813 136 A CB -0.170 18.860 19.000 0.050 0.000 0.861 136 A HN 0.948 nan 8.150 nan 0.000 0.481 137 D N -4.247 116.115 120.400 -0.063 0.000 2.768 137 D HA 0.195 4.835 4.640 -0.000 0.000 0.327 137 D C 0.665 176.900 176.300 -0.108 0.000 1.302 137 D CA -0.325 53.661 54.000 -0.024 0.000 0.897 137 D CB -0.092 40.764 40.800 0.094 0.000 1.420 137 D HN -0.096 nan 8.370 nan 0.000 0.494 138 M N 0.370 119.916 119.600 -0.090 0.000 2.089 138 M HA -0.212 4.268 4.480 -0.000 0.000 0.257 138 M C 1.839 177.972 176.300 -0.278 0.000 1.071 138 M CA 2.862 58.067 55.300 -0.158 0.000 1.096 138 M CB -0.397 32.132 32.600 -0.119 0.000 1.330 138 M HN 0.592 nan 8.290 nan 0.000 0.403 139 A N 0.198 122.831 122.820 -0.311 0.000 1.859 139 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 139 A C 2.336 179.614 177.584 -0.510 0.000 1.198 139 A CA 2.502 54.261 52.037 -0.464 0.000 0.629 139 A CB -1.543 17.091 19.000 -0.610 0.000 0.830 139 A HN 0.720 nan 8.150 nan 0.000 0.446 140 A N -1.514 120.961 122.820 -0.575 0.000 2.024 140 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 140 A C 2.027 179.220 177.584 -0.652 0.000 1.164 140 A CA 1.799 53.238 52.037 -0.997 0.000 0.643 140 A CB -0.463 17.817 19.000 -1.199 0.000 0.806 140 A HN 0.539 nan 8.150 nan 0.000 0.451 141 Q N -0.028 119.495 119.800 -0.462 0.000 2.096 141 Q HA -0.136 4.203 4.340 -0.000 0.000 0.204 141 Q C 2.066 177.821 176.000 -0.409 0.000 0.982 141 Q CA 1.528 57.119 55.803 -0.353 0.000 0.850 141 Q CB -0.587 27.998 28.738 -0.254 0.000 0.901 141 Q HN 0.801 nan 8.270 nan 0.000 0.422 142 I N 0.316 120.577 120.570 -0.516 0.000 2.179 142 I HA -0.272 3.898 4.170 -0.000 0.000 0.242 142 I C 2.153 177.921 176.117 -0.581 0.000 1.088 142 I CA 1.457 62.420 61.300 -0.562 0.000 1.357 142 I CB -0.539 36.953 38.000 -0.846 0.000 1.051 142 I HN 0.158 nan 8.210 nan 0.000 0.409 143 T N 0.459 114.586 114.554 -0.712 0.000 2.708 143 T HA -0.206 4.144 4.350 -0.000 0.000 0.266 143 T C 2.070 176.185 174.700 -0.975 0.000 1.037 143 T CA 1.168 62.753 62.100 -0.857 0.000 1.146 143 T CB -0.303 68.014 68.868 -0.918 0.000 0.865 143 T HN 0.261 nan 8.240 nan 0.000 0.435 144 R N 1.184 121.217 120.500 -0.777 0.000 2.094 144 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 144 R C 2.505 178.587 176.300 -0.364 0.000 1.137 144 R CA 1.649 57.378 56.100 -0.619 0.000 0.943 144 R CB -0.247 29.838 30.300 -0.359 0.000 0.850 144 R HN 0.396 nan 8.270 nan 0.000 0.433 145 R N 0.437 120.776 120.500 -0.268 0.000 2.080 145 R HA -0.163 4.176 4.340 -0.000 0.000 0.236 145 R C 2.532 178.787 176.300 -0.075 0.000 1.137 145 R CA 1.864 57.885 56.100 -0.132 0.000 0.943 145 R CB -0.472 29.746 30.300 -0.136 0.000 0.846 145 R HN 0.253 nan 8.270 nan 0.000 0.431 146 K N 0.051 120.372 120.400 -0.132 0.000 2.089 146 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 146 K C 1.727 178.450 176.600 0.206 0.000 1.048 146 K CA 1.758 58.043 56.287 -0.003 0.000 0.926 146 K CB -0.072 32.392 32.500 -0.061 0.000 0.714 146 K HN 0.206 nan 8.250 nan 0.000 0.448 147 W N 1.338 122.537 121.300 -0.168 0.000 2.453 147 W HA 0.007 4.667 4.660 -0.000 0.000 0.289 147 W C 1.881 178.436 176.519 0.059 0.000 1.215 147 W CA 0.528 57.806 57.345 -0.112 0.000 1.297 147 W CB -0.662 28.542 29.460 -0.426 0.000 1.113 147 W HN 0.234 nan 8.180 nan 0.000 0.551 148 E N 0.136 120.493 120.200 0.263 0.000 2.051 148 E HA -0.269 4.081 4.350 -0.000 0.000 0.192 148 E C 1.998 178.715 176.600 0.196 0.000 0.991 148 E CA 1.477 58.050 56.400 0.288 0.000 0.799 148 E CB -0.522 29.305 29.700 0.212 0.000 0.748 148 E HN 0.350 nan 8.360 nan 0.000 0.449 149 Q N 1.049 120.930 119.800 0.135 0.000 2.124 149 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 149 Q C 2.208 178.267 176.000 0.098 0.000 0.977 149 Q CA 1.940 57.800 55.803 0.094 0.000 0.850 149 Q CB -0.039 28.735 28.738 0.060 0.000 0.901 149 Q HN 0.249 nan 8.270 nan 0.000 0.429 150 S N -1.268 114.506 115.700 0.124 0.000 2.428 150 S HA 0.081 4.551 4.470 -0.000 0.000 0.230 150 S C 1.392 176.036 174.600 0.074 0.000 1.014 150 S CA 0.883 59.135 58.200 0.086 0.000 0.957 150 S CB -0.038 63.218 63.200 0.092 0.000 0.784 150 S HN 0.736 nan 8.310 nan 0.000 0.499 151 G N 0.560 109.447 108.800 0.145 0.000 2.142 151 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.225 151 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.225 151 G C 0.814 175.826 174.900 0.187 0.000 1.015 151 G CA 0.293 45.492 45.100 0.165 0.000 0.716 151 G HN 1.097 nan 8.290 nan 0.000 0.508 152 A N 0.263 123.203 122.820 0.200 0.000 1.858 152 A HA 0.345 4.664 4.320 -0.000 0.000 0.216 152 A C 2.917 180.728 177.584 0.379 0.000 1.190 152 A CA 2.892 55.015 52.037 0.143 0.000 0.617 152 A CB -1.031 17.979 19.000 0.017 0.000 0.827 152 A HN 1.951 nan 8.150 nan 0.000 0.443 153 A N 0.323 123.537 122.820 0.657 0.000 1.896 153 A HA -0.305 4.014 4.320 -0.000 0.000 0.220 153 A C 1.839 179.543 177.584 0.200 0.000 1.206 153 A CA 2.057 54.308 52.037 0.357 0.000 0.647 153 A CB -0.907 18.118 19.000 0.042 0.000 0.828 153 A HN 0.694 nan 8.150 nan 0.000 0.455 154 E N -1.521 118.779 120.200 0.166 0.000 2.209 154 E HA -0.245 4.105 4.350 -0.000 0.000 0.196 154 E C 1.718 178.292 176.600 -0.044 0.000 0.993 154 E CA 1.535 57.976 56.400 0.068 0.000 0.819 154 E CB -0.298 29.459 29.700 0.096 0.000 0.745 154 E HN 0.860 nan 8.360 nan 0.000 0.477 155 H N -1.550 117.488 119.070 -0.054 0.000 2.562 155 H HA 0.044 4.600 4.556 -0.000 0.000 0.267 155 H C 0.977 176.223 175.328 -0.136 0.000 0.959 155 H CA 0.676 56.641 56.048 -0.139 0.000 1.204 155 H CB 0.211 29.826 29.762 -0.244 0.000 1.430 155 H HN 0.167 nan 8.280 nan 0.000 0.545 156 Y N 0.407 120.775 120.300 0.114 0.000 2.314 156 Y HA -0.027 4.523 4.550 -0.000 0.000 0.294 156 Y C 2.416 178.380 175.900 0.106 0.000 1.119 156 Y CA 0.767 58.934 58.100 0.110 0.000 1.179 156 Y CB 0.015 38.531 38.460 0.093 0.000 1.025 156 Y HN 0.022 nan 8.280 nan 0.000 0.541 157 K N 0.731 121.235 120.400 0.173 0.000 2.020 157 K HA -0.247 4.073 4.320 -0.000 0.000 0.212 157 K C 2.296 178.929 176.600 0.054 0.000 1.050 157 K CA 1.514 57.846 56.287 0.075 0.000 0.929 157 K CB -0.403 32.102 32.500 0.009 0.000 0.714 157 K HN 0.220 nan 8.250 nan 0.000 0.443 158 A N 0.760 123.585 122.820 0.008 0.000 1.859 158 A HA -0.280 4.040 4.320 -0.000 0.000 0.218 158 A C 2.139 179.751 177.584 0.045 0.000 1.209 158 A CA 2.037 54.064 52.037 -0.017 0.000 0.639 158 A CB -1.411 17.536 19.000 -0.089 0.000 0.835 158 A HN 0.656 nan 8.150 nan 0.000 0.450 159 Y N 0.640 120.953 120.300 0.021 0.000 2.114 159 Y HA -0.252 4.298 4.550 -0.000 0.000 0.282 159 Y C 2.033 177.985 175.900 0.086 0.000 1.165 159 Y CA 2.205 60.342 58.100 0.061 0.000 1.148 159 Y CB -0.428 38.081 38.460 0.082 0.000 0.972 159 Y HN 0.245 nan 8.280 nan 0.000 0.504 160 L N -0.088 121.182 121.223 0.078 0.000 2.046 160 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 160 L C 2.350 179.175 176.870 -0.074 0.000 1.077 160 L CA 1.976 56.817 54.840 0.001 0.000 0.747 160 L CB -0.599 41.542 42.059 0.136 0.000 0.896 160 L HN 0.283 nan 8.230 nan 0.000 0.432 161 E N -0.277 119.898 120.200 -0.041 0.000 2.158 161 E HA -0.048 4.302 4.350 -0.000 0.000 0.191 161 E C 1.833 178.394 176.600 -0.066 0.000 0.982 161 E CA 0.713 57.087 56.400 -0.044 0.000 0.823 161 E CB -0.019 29.663 29.700 -0.029 0.000 0.766 161 E HN 0.540 nan 8.360 nan 0.000 0.468 162 G N 0.902 109.650 108.800 -0.086 0.000 2.756 162 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.203 162 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.203 162 G C 1.097 175.936 174.900 -0.101 0.000 2.015 162 G CA 0.161 45.216 45.100 -0.075 0.000 0.835 162 G HN 0.118 nan 8.290 nan 0.000 0.648 163 E N -0.688 119.465 120.200 -0.079 0.000 2.108 163 E HA -0.269 4.081 4.350 -0.000 0.000 0.203 163 E C 2.387 178.946 176.600 -0.068 0.000 1.022 163 E CA 1.773 58.190 56.400 0.028 0.000 0.823 163 E CB -0.433 29.344 29.700 0.128 0.000 0.744 163 E HN 0.338 nan 8.360 nan 0.000 0.456 164 c N -0.560 117.705 118.600 -0.558 0.000 2.411 164 c HA -0.105 4.465 4.570 -0.000 0.000 0.279 164 c C 2.486 176.551 174.090 -0.043 0.000 1.288 164 c CA 1.097 57.202 56.329 -0.373 0.000 1.764 164 c CB -0.805 41.383 42.510 -0.537 0.000 1.974 164 c HN 0.372 nan 8.230 nan 0.000 0.498 165 V N 0.242 120.110 119.914 -0.077 0.000 2.331 165 V HA -0.130 3.990 4.120 -0.000 0.000 0.242 165 V C 2.443 178.506 176.094 -0.051 0.000 1.034 165 V CA 2.034 64.308 62.300 -0.044 0.000 1.027 165 V CB -1.006 30.784 31.823 -0.054 0.000 0.667 165 V HN 0.593 nan 8.190 nan 0.000 0.457 166 E N -0.674 119.482 120.200 -0.072 0.000 2.086 166 E HA -0.300 4.050 4.350 -0.000 0.000 0.200 166 E C 1.989 178.405 176.600 -0.307 0.000 1.012 166 E CA 2.553 58.847 56.400 -0.177 0.000 0.812 166 E CB -0.196 29.377 29.700 -0.212 0.000 0.743 166 E HN 0.704 nan 8.360 nan 0.000 0.453 167 W N 0.068 121.246 121.300 -0.203 0.000 2.480 167 W HA 0.002 4.661 4.660 -0.000 0.000 0.299 167 W C 2.181 178.342 176.519 -0.596 0.000 1.187 167 W CA 0.141 57.210 57.345 -0.461 0.000 1.347 167 W CB -0.716 28.502 29.460 -0.403 0.000 1.121 167 W HN 0.172 nan 8.180 nan 0.000 0.533 168 L N 0.684 121.909 121.223 0.002 0.000 2.010 168 L HA -0.321 4.018 4.340 -0.000 0.000 0.219 168 L C 2.490 179.266 176.870 -0.158 0.000 1.077 168 L CA 2.787 57.655 54.840 0.047 0.000 0.773 168 L CB -1.620 40.478 42.059 0.065 0.000 0.892 168 L HN 0.207 nan 8.230 nan 0.000 0.436 169 H N -0.585 118.300 119.070 -0.308 0.000 2.319 169 H HA -0.180 4.376 4.556 -0.000 0.000 0.299 169 H C 2.423 177.545 175.328 -0.342 0.000 1.092 169 H CA 2.242 58.030 56.048 -0.433 0.000 1.302 169 H CB -0.263 29.250 29.762 -0.415 0.000 1.373 169 H HN 0.263 nan 8.280 nan 0.000 0.497 170 R N -0.100 120.108 120.500 -0.485 0.000 2.094 170 R HA -0.192 4.148 4.340 -0.000 0.000 0.239 170 R C 1.873 177.957 176.300 -0.361 0.000 1.137 170 R CA 2.072 57.872 56.100 -0.500 0.000 0.943 170 R CB -1.003 28.973 30.300 -0.541 0.000 0.850 170 R HN 0.425 nan 8.270 nan 0.000 0.433 171 Y N 1.137 121.332 120.300 -0.173 0.000 2.097 171 Y HA -0.191 4.359 4.550 -0.000 0.000 0.282 171 Y C 2.559 178.093 175.900 -0.611 0.000 1.152 171 Y CA 1.282 59.231 58.100 -0.252 0.000 1.136 171 Y CB -1.013 37.319 38.460 -0.213 0.000 0.975 171 Y HN 0.004 nan 8.280 nan 0.000 0.498 172 L N -0.089 120.856 121.223 -0.463 0.000 2.081 172 L HA -0.311 4.028 4.340 -0.000 0.000 0.212 172 L C 2.549 179.111 176.870 -0.514 0.000 1.080 172 L CA 1.775 56.251 54.840 -0.605 0.000 0.754 172 L CB -0.576 41.094 42.059 -0.649 0.000 0.893 172 L HN 0.198 nan 8.230 nan 0.000 0.433 173 K N 0.144 120.259 120.400 -0.476 0.000 1.991 173 K HA -0.197 4.123 4.320 -0.000 0.000 0.212 173 K C 1.952 178.408 176.600 -0.241 0.000 1.049 173 K CA 1.850 57.925 56.287 -0.354 0.000 0.932 173 K CB -0.029 32.227 32.500 -0.407 0.000 0.717 173 K HN 0.334 nan 8.250 nan 0.000 0.441 174 N N -0.471 118.109 118.700 -0.201 0.000 2.244 174 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 174 N C 1.375 176.808 175.510 -0.128 0.000 1.016 174 N CA 1.435 54.440 53.050 -0.075 0.000 0.866 174 N CB -0.043 38.495 38.487 0.085 0.000 0.980 174 N HN 0.321 nan 8.380 nan 0.000 0.430 175 G N 0.546 109.053 108.800 -0.489 0.000 3.690 175 G HA2 0.028 3.988 3.960 -0.000 0.000 0.283 175 G HA3 0.028 3.988 3.960 -0.000 0.000 0.283 175 G C 1.026 175.575 174.900 -0.585 0.000 1.057 175 G CA -0.428 44.189 45.100 -0.805 0.000 0.821 175 G HN 0.418 nan 8.290 nan 0.000 0.526 176 N N 1.128 119.614 118.700 -0.358 0.000 2.084 176 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 176 N C 2.400 177.845 175.510 -0.109 0.000 1.030 176 N CA 1.033 53.946 53.050 -0.229 0.000 0.849 176 N CB -0.145 38.248 38.487 -0.156 0.000 1.012 176 N HN 0.190 nan 8.380 nan 0.000 0.423 177 A N 1.389 124.173 122.820 -0.061 0.000 1.865 177 A HA -0.159 4.160 4.320 -0.000 0.000 0.217 177 A C 2.484 180.092 177.584 0.040 0.000 1.191 177 A CA 2.251 54.291 52.037 0.005 0.000 0.623 177 A CB -1.344 17.671 19.000 0.024 0.000 0.826 177 A HN 0.405 nan 8.150 nan 0.000 0.444 178 T N 0.613 115.205 114.554 0.063 0.000 2.569 178 T HA -0.133 4.216 4.350 -0.000 0.000 0.263 178 T C 1.840 176.635 174.700 0.158 0.000 1.074 178 T CA 1.409 63.608 62.100 0.165 0.000 1.176 178 T CB -0.468 68.623 68.868 0.372 0.000 0.863 178 T HN 0.194 nan 8.240 nan 0.000 0.410 179 L N 0.922 122.189 121.223 0.075 0.000 2.051 179 L HA -0.115 4.224 4.340 -0.000 0.000 0.214 179 L C 2.459 179.386 176.870 0.094 0.000 1.076 179 L CA 1.600 56.494 54.840 0.090 0.000 0.758 179 L CB -1.349 40.659 42.059 -0.086 0.000 0.890 179 L HN 0.311 nan 8.230 nan 0.000 0.433 180 L N 0.382 121.634 121.223 0.049 0.000 2.353 180 L HA -0.095 4.245 4.340 -0.000 0.000 0.220 180 L C 1.848 178.766 176.870 0.080 0.000 1.133 180 L CA 0.911 55.785 54.840 0.056 0.000 0.798 180 L CB -0.672 41.409 42.059 0.037 0.000 0.922 180 L HN 0.291 nan 8.230 nan 0.000 0.445 181 R N 1.092 121.663 120.500 0.119 0.000 2.801 181 R HA 0.280 4.620 4.340 -0.000 0.000 0.273 181 R C -0.365 176.044 176.300 0.182 0.000 1.080 181 R CA 0.753 56.939 56.100 0.144 0.000 1.197 181 R CB -0.662 29.735 30.300 0.163 0.000 1.109 181 R HN 0.372 nan 8.270 nan 0.000 0.535 182 T N -2.304 112.366 114.554 0.194 0.000 2.731 182 T HA 0.440 4.790 4.350 -0.000 0.000 0.300 182 T C -1.312 173.553 174.700 0.275 0.000 1.283 182 T CA -1.008 61.241 62.100 0.249 0.000 1.005 182 T CB 1.933 70.902 68.868 0.168 0.000 1.420 182 T HN 0.512 nan 8.240 nan 0.000 0.503 183 D N 1.071 121.679 120.400 0.347 0.000 2.479 183 D HA 0.425 5.065 4.640 -0.000 0.000 0.246 183 D C -0.358 176.113 176.300 0.285 0.000 1.336 183 D CA -0.349 53.818 54.000 0.279 0.000 0.967 183 D CB 2.178 43.138 40.800 0.267 0.000 1.275 183 D HN 0.509 nan 8.370 nan 0.000 0.577 184 S N 2.357 118.190 115.700 0.221 0.000 2.572 184 S HA 0.206 4.676 4.470 -0.000 0.000 0.267 184 S C -2.091 172.561 174.600 0.087 0.000 1.361 184 S CA -0.530 57.773 58.200 0.173 0.000 1.009 184 S CB 0.485 63.768 63.200 0.138 0.000 0.888 184 S HN 0.399 nan 8.310 nan 0.000 0.553 185 P HA 0.371 nan 4.420 nan 0.000 0.290 185 P C -1.488 175.880 177.300 0.112 0.000 1.275 185 P CA -0.744 62.414 63.100 0.096 0.000 0.841 185 P CB 0.789 32.446 31.700 -0.072 0.000 1.042 186 K N 1.478 121.979 120.400 0.169 0.000 2.213 186 K HA 0.692 5.011 4.320 -0.000 0.000 0.270 186 K C -0.204 176.526 176.600 0.217 0.000 1.002 186 K CA -0.536 55.842 56.287 0.151 0.000 0.868 186 K CB 1.562 34.141 32.500 0.131 0.000 1.093 186 K HN 0.490 nan 8.250 nan 0.000 0.454 187 A N 2.921 125.858 122.820 0.194 0.000 2.384 187 A HA 0.752 5.072 4.320 -0.000 0.000 0.312 187 A C -1.157 176.611 177.584 0.306 0.000 1.113 187 A CA -0.613 51.565 52.037 0.235 0.000 0.779 187 A CB 1.033 20.098 19.000 0.109 0.000 1.307 187 A HN 0.943 nan 8.150 nan 0.000 0.436 188 H N -1.769 117.422 119.070 0.201 0.000 2.969 188 H HA 0.546 5.102 4.556 -0.000 0.000 0.304 188 H C -2.293 173.248 175.328 0.355 0.000 1.400 188 H CA -0.703 55.467 56.048 0.202 0.000 1.182 188 H CB 0.304 30.142 29.762 0.128 0.000 1.865 188 H HN 0.555 nan 8.280 nan 0.000 0.512 189 V N 1.943 122.050 119.914 0.322 0.000 2.513 189 V HA 0.478 4.598 4.120 -0.000 0.000 0.299 189 V C 0.514 176.978 176.094 0.617 0.000 1.035 189 V CA -0.197 62.369 62.300 0.443 0.000 0.889 189 V CB 1.574 33.734 31.823 0.562 0.000 0.988 189 V HN 1.002 nan 8.190 nan 0.000 0.440 190 T N 0.493 115.294 114.554 0.412 0.000 2.925 190 T HA 0.591 4.941 4.350 -0.000 0.000 0.285 190 T C -0.678 173.756 174.700 -0.443 0.000 1.021 190 T CA -0.624 61.596 62.100 0.200 0.000 1.042 190 T CB 1.436 70.430 68.868 0.209 0.000 1.037 190 T HN 0.785 nan 8.240 nan 0.000 0.481 191 H N 0.228 118.775 119.070 -0.872 0.000 2.466 191 H HA 0.501 5.057 4.556 -0.000 0.000 0.338 191 H C -0.916 174.012 175.328 -0.666 0.000 1.091 191 H CA -0.762 54.631 56.048 -1.091 0.000 1.207 191 H CB 0.748 29.572 29.762 -1.563 0.000 1.466 191 H HN 0.810 nan 8.280 nan 0.000 0.493 192 H N 5.657 124.695 119.070 -0.053 0.000 2.782 192 H HA 0.110 4.666 4.556 -0.000 0.000 0.347 192 H C -1.803 173.517 175.328 -0.013 0.000 1.038 192 H CA -2.215 53.825 56.048 -0.014 0.000 1.255 192 H CB 2.073 31.782 29.762 -0.087 0.000 1.623 192 H HN 0.570 nan 8.280 nan 0.000 0.525 193 P HA -0.316 nan 4.420 nan 0.000 0.217 193 P C 0.167 177.470 177.300 0.006 0.000 1.162 193 P CA 1.330 64.463 63.100 0.055 0.000 0.901 193 P CB 0.188 31.905 31.700 0.029 0.000 0.793 194 R N 0.050 120.548 120.500 -0.004 0.000 2.885 194 R HA -0.130 4.210 4.340 -0.000 0.000 0.215 194 R C 0.552 176.827 176.300 -0.042 0.000 0.807 194 R CA 0.800 56.881 56.100 -0.032 0.000 0.551 194 R CB -2.058 28.213 30.300 -0.048 0.000 1.175 194 R HN 0.450 nan 8.270 nan 0.000 0.511 195 S N -2.291 113.391 115.700 -0.030 0.000 2.580 195 S HA 0.007 4.476 4.470 -0.000 0.000 0.278 195 S C -0.044 174.543 174.600 -0.021 0.000 0.876 195 S CA -0.120 58.062 58.200 -0.030 0.000 1.160 195 S CB 0.334 63.508 63.200 -0.044 0.000 1.453 195 S HN 0.394 nan 8.310 nan 0.000 0.447 196 K N -0.135 120.254 120.400 -0.019 0.000 2.335 196 K HA 0.350 4.670 4.320 -0.000 0.000 0.195 196 K C 1.376 177.969 176.600 -0.012 0.000 1.058 196 K CA 0.926 57.206 56.287 -0.012 0.000 0.988 196 K CB -0.366 32.128 32.500 -0.009 0.000 0.880 196 K HN 0.592 nan 8.250 nan 0.000 0.513 197 G N 0.110 108.898 108.800 -0.020 0.000 2.748 197 G HA2 0.108 4.068 3.960 -0.000 0.000 0.204 197 G HA3 0.108 4.068 3.960 -0.000 0.000 0.204 197 G C -0.144 174.734 174.900 -0.036 0.000 1.095 197 G CA -0.186 44.902 45.100 -0.020 0.000 0.775 197 G HN 0.204 nan 8.290 nan 0.000 0.531 198 E N -0.531 119.639 120.200 -0.051 0.000 2.232 198 E HA 0.648 4.998 4.350 -0.000 0.000 0.264 198 E C -1.173 175.365 176.600 -0.102 0.000 0.973 198 E CA -0.668 55.679 56.400 -0.087 0.000 0.849 198 E CB 2.997 32.640 29.700 -0.095 0.000 1.198 198 E HN -0.047 nan 8.360 nan 0.000 0.407 199 V N 0.655 120.465 119.914 -0.173 0.000 3.049 199 V HA 0.358 4.477 4.120 -0.000 0.000 0.309 199 V C -0.658 175.245 176.094 -0.317 0.000 1.148 199 V CA -0.880 61.289 62.300 -0.218 0.000 0.990 199 V CB 2.491 34.142 31.823 -0.287 0.000 1.039 199 V HN 0.683 nan 8.190 nan 0.000 0.430 200 T N 4.316 118.694 114.554 -0.294 0.000 2.771 200 T HA 0.642 4.991 4.350 -0.000 0.000 0.281 200 T C -0.532 173.891 174.700 -0.462 0.000 0.982 200 T CA -0.245 61.662 62.100 -0.322 0.000 0.978 200 T CB 0.684 69.457 68.868 -0.159 0.000 0.930 200 T HN 0.351 nan 8.240 nan 0.000 0.447 201 L N 3.590 124.487 121.223 -0.542 0.000 2.296 201 L HA 0.590 4.930 4.340 -0.000 0.000 0.286 201 L C 0.380 177.086 176.870 -0.272 0.000 1.023 201 L CA -0.770 53.757 54.840 -0.522 0.000 0.812 201 L CB 1.524 43.166 42.059 -0.696 0.000 1.223 201 L HN 0.392 nan 8.230 nan 0.000 0.421 202 R N 2.750 123.162 120.500 -0.147 0.000 2.388 202 R HA 0.357 4.697 4.340 -0.000 0.000 0.314 202 R C -1.202 175.127 176.300 0.049 0.000 0.959 202 R CA -0.434 55.583 56.100 -0.140 0.000 0.851 202 R CB 1.474 31.497 30.300 -0.461 0.000 1.168 202 R HN 0.675 nan 8.270 nan 0.000 0.472 203 c N 6.635 125.349 118.600 0.191 0.000 2.325 203 c HA 0.490 5.059 4.570 -0.000 0.000 0.347 203 c C -0.788 173.282 174.090 -0.034 0.000 1.263 203 c CA -0.610 55.763 56.329 0.073 0.000 1.806 203 c CB -0.656 41.706 42.510 -0.246 0.000 2.405 203 c HN 0.837 nan 8.230 nan 0.000 0.537 204 W N 4.072 125.309 121.300 -0.105 0.000 2.496 204 W HA 0.611 5.271 4.660 -0.000 0.000 0.327 204 W C -0.053 176.496 176.519 0.050 0.000 1.086 204 W CA -0.568 56.770 57.345 -0.012 0.000 1.222 204 W CB 1.202 30.539 29.460 -0.205 0.000 1.304 204 W HN 0.862 nan 8.180 nan 0.000 0.547 205 A N 4.116 127.188 122.820 0.420 0.000 2.410 205 A HA 0.808 5.128 4.320 -0.000 0.000 0.289 205 A C -1.397 176.525 177.584 0.565 0.000 1.200 205 A CA -0.564 51.688 52.037 0.359 0.000 0.751 205 A CB 0.260 19.345 19.000 0.141 0.000 1.161 205 A HN 0.670 nan 8.150 nan 0.000 0.459 206 L N 1.240 122.741 121.223 0.463 0.000 2.341 206 L HA 0.766 5.106 4.340 -0.000 0.000 0.267 206 L C 1.214 178.227 176.870 0.239 0.000 1.009 206 L CA -0.301 54.747 54.840 0.346 0.000 0.819 206 L CB 2.007 44.232 42.059 0.278 0.000 1.323 206 L HN 1.180 nan 8.230 nan 0.000 0.425 207 G N 1.545 110.381 108.800 0.060 0.000 2.198 207 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.260 207 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.260 207 G C -0.255 174.695 174.900 0.083 0.000 1.025 207 G CA 0.541 45.655 45.100 0.023 0.000 0.769 207 G HN 0.554 nan 8.290 nan 0.000 0.507 208 F N -1.528 118.492 119.950 0.117 0.000 2.408 208 F HA 0.890 5.416 4.527 -0.000 0.000 0.325 208 F C -0.225 175.780 175.800 0.342 0.000 1.082 208 F CA -2.704 55.331 58.000 0.058 0.000 1.032 208 F CB 1.156 39.967 39.000 -0.316 0.000 1.259 208 F HN 0.252 nan 8.300 nan 0.000 0.503 209 Y N 1.898 122.477 120.300 0.465 0.000 2.409 209 Y HA 0.368 4.917 4.550 -0.000 0.000 0.321 209 Y C -2.969 173.198 175.900 0.445 0.000 1.209 209 Y CA -2.542 55.829 58.100 0.451 0.000 1.086 209 Y CB 1.697 40.348 38.460 0.317 0.000 1.320 209 Y HN 0.569 nan 8.280 nan 0.000 0.440 210 P HA 0.113 nan 4.420 nan 0.000 0.272 210 P C 0.105 177.428 177.300 0.039 0.000 1.254 210 P CA 0.819 63.576 63.100 -0.572 0.000 0.795 210 P CB 0.856 32.265 31.700 -0.485 0.000 1.022 211 A N 0.388 123.038 122.820 -0.283 0.000 1.972 211 A HA -0.112 4.208 4.320 -0.000 0.000 0.219 211 A C 0.872 178.474 177.584 0.030 0.000 1.169 211 A CA 1.115 52.928 52.037 -0.372 0.000 0.635 211 A CB -1.105 17.323 19.000 -0.954 0.000 0.810 211 A HN 0.536 nan 8.150 nan 0.000 0.446 212 D N -0.695 119.675 120.400 -0.051 0.000 2.506 212 D HA 0.336 4.976 4.640 -0.000 0.000 0.234 212 D C -0.264 176.028 176.300 -0.012 0.000 1.143 212 D CA 1.111 55.082 54.000 -0.048 0.000 0.871 212 D CB 0.868 41.613 40.800 -0.093 0.000 1.190 212 D HN 0.401 nan 8.370 nan 0.000 0.459 213 I N -0.131 120.397 120.570 -0.070 0.000 2.526 213 I HA 0.019 4.188 4.170 -0.000 0.000 0.305 213 I C -1.600 174.458 176.117 -0.098 0.000 1.951 213 I CA -0.201 61.027 61.300 -0.120 0.000 0.938 213 I CB 1.924 39.632 38.000 -0.488 0.000 1.543 213 I HN 0.220 nan 8.210 nan 0.000 0.609 214 T N 6.302 120.826 114.554 -0.049 0.000 2.893 214 T HA 0.680 5.030 4.350 -0.000 0.000 0.293 214 T C -1.182 173.532 174.700 0.024 0.000 1.027 214 T CA -0.503 61.578 62.100 -0.033 0.000 0.988 214 T CB 1.738 70.564 68.868 -0.070 0.000 1.043 214 T HN 0.341 nan 8.240 nan 0.000 0.461 215 L N 2.998 124.207 121.223 -0.023 0.000 2.386 215 L HA 0.763 5.102 4.340 -0.000 0.000 0.271 215 L C 0.166 176.999 176.870 -0.061 0.000 0.993 215 L CA -0.917 53.896 54.840 -0.044 0.000 0.819 215 L CB 2.309 44.310 42.059 -0.096 0.000 1.294 215 L HN 0.784 nan 8.230 nan 0.000 0.414 216 T N -2.489 112.016 114.554 -0.082 0.000 2.906 216 T HA 0.612 4.961 4.350 -0.000 0.000 0.295 216 T C -1.370 173.235 174.700 -0.159 0.000 1.061 216 T CA -0.711 61.362 62.100 -0.046 0.000 1.000 216 T CB 1.690 70.585 68.868 0.046 0.000 1.103 216 T HN 0.468 nan 8.240 nan 0.000 0.486 217 W N 2.029 123.383 121.300 0.090 0.000 2.600 217 W HA 0.521 5.181 4.660 -0.000 0.000 0.325 217 W C -0.378 176.211 176.519 0.117 0.000 1.034 217 W CA -0.648 56.762 57.345 0.109 0.000 1.226 217 W CB 1.964 31.480 29.460 0.092 0.000 1.379 217 W HN 0.870 nan 8.180 nan 0.000 0.466 218 Q N 3.639 123.705 119.800 0.443 0.000 2.372 218 Q HA 0.615 4.955 4.340 -0.000 0.000 0.273 218 Q C -2.047 174.076 176.000 0.205 0.000 1.078 218 Q CA -1.181 54.779 55.803 0.261 0.000 0.806 218 Q CB 2.628 31.463 28.738 0.162 0.000 1.332 218 Q HN 0.563 nan 8.270 nan 0.000 0.435 219 L N 3.919 125.178 121.223 0.060 0.000 2.298 219 L HA 0.306 4.646 4.340 -0.000 0.000 0.284 219 L C 0.267 177.069 176.870 -0.113 0.000 1.013 219 L CA 0.197 54.929 54.840 -0.180 0.000 0.824 219 L CB 1.006 42.830 42.059 -0.392 0.000 1.221 219 L HN 0.900 nan 8.230 nan 0.000 0.418 220 N N 3.292 121.929 118.700 -0.106 0.000 2.550 220 N HA -0.270 4.469 4.740 -0.000 0.000 0.243 220 N C 0.446 175.942 175.510 -0.024 0.000 1.238 220 N CA 1.809 54.825 53.050 -0.057 0.000 0.756 220 N CB -1.374 37.067 38.487 -0.076 0.000 1.165 220 N HN 1.124 nan 8.380 nan 0.000 0.570 221 G N -1.009 107.788 108.800 -0.006 0.000 3.118 221 G HA2 -0.046 3.913 3.960 -0.000 0.000 0.105 221 G HA3 -0.046 3.913 3.960 -0.000 0.000 0.105 221 G C -1.207 173.708 174.900 0.025 0.000 1.918 221 G CA -0.068 45.038 45.100 0.010 0.000 1.038 221 G HN 0.340 nan 8.290 nan 0.000 0.293 222 E N 2.916 123.129 120.200 0.021 0.000 2.366 222 E HA 0.414 4.764 4.350 -0.000 0.000 0.266 222 E C 0.233 176.870 176.600 0.062 0.000 1.015 222 E CA 0.098 56.519 56.400 0.034 0.000 0.906 222 E CB 0.554 30.269 29.700 0.025 0.000 0.979 222 E HN 0.479 nan 8.360 nan 0.000 0.443 223 E N 2.455 122.696 120.200 0.069 0.000 2.413 223 E HA 0.020 4.370 4.350 -0.000 0.000 0.263 223 E C -0.023 176.645 176.600 0.113 0.000 1.015 223 E CA -0.272 56.189 56.400 0.103 0.000 0.916 223 E CB 0.663 30.405 29.700 0.071 0.000 0.947 223 E HN 0.238 nan 8.360 nan 0.000 0.440 224 L N 1.838 123.165 121.223 0.172 0.000 2.421 224 L HA 0.191 4.530 4.340 -0.000 0.000 0.263 224 L C 1.366 178.312 176.870 0.127 0.000 1.122 224 L CA 0.500 55.432 54.840 0.153 0.000 0.804 224 L CB 1.136 43.310 42.059 0.193 0.000 1.150 224 L HN 0.860 nan 8.230 nan 0.000 0.457 225 T N -3.261 111.345 114.554 0.088 0.000 3.207 225 T HA 0.067 4.417 4.350 -0.000 0.000 0.277 225 T C 0.398 175.127 174.700 0.048 0.000 0.865 225 T CA -0.286 61.855 62.100 0.068 0.000 0.857 225 T CB 0.445 69.340 68.868 0.045 0.000 1.240 225 T HN 0.365 nan 8.240 nan 0.000 0.618 226 Q N 1.738 121.562 119.800 0.039 0.000 2.256 226 Q HA 0.336 4.675 4.340 -0.000 0.000 0.254 226 Q C -0.555 175.446 176.000 0.000 0.000 0.916 226 Q CA 0.443 56.257 55.803 0.019 0.000 0.932 226 Q CB 1.004 29.752 28.738 0.017 0.000 1.207 226 Q HN 0.372 nan 8.270 nan 0.000 0.426 227 D N 1.644 122.039 120.400 -0.008 0.000 2.772 227 D HA -0.226 4.414 4.640 -0.000 0.000 0.233 227 D C -0.508 175.770 176.300 -0.036 0.000 1.143 227 D CA 0.916 54.897 54.000 -0.032 0.000 0.700 227 D CB -0.971 39.790 40.800 -0.065 0.000 1.076 227 D HN 0.498 nan 8.370 nan 0.000 0.430 228 M N 0.413 120.021 119.600 0.014 0.000 2.243 228 M HA 0.275 4.755 4.480 -0.000 0.000 0.324 228 M C -0.346 176.015 176.300 0.101 0.000 1.031 228 M CA -0.443 54.893 55.300 0.061 0.000 0.949 228 M CB 1.498 34.169 32.600 0.120 0.000 1.615 228 M HN -0.144 nan 8.290 nan 0.000 0.430 229 E N 3.386 123.681 120.200 0.159 0.000 2.222 229 E HA 0.636 4.986 4.350 -0.000 0.000 0.272 229 E C -1.636 175.126 176.600 0.270 0.000 0.982 229 E CA -0.635 55.898 56.400 0.223 0.000 0.842 229 E CB 1.975 31.877 29.700 0.336 0.000 1.144 229 E HN 0.566 nan 8.360 nan 0.000 0.397 230 L N 0.780 122.044 121.223 0.068 0.000 2.359 230 L HA 0.459 4.799 4.340 -0.000 0.000 0.256 230 L C -0.953 175.615 176.870 -0.504 0.000 1.026 230 L CA -0.966 53.776 54.840 -0.163 0.000 0.828 230 L CB 1.993 43.995 42.059 -0.095 0.000 1.406 230 L HN 0.293 nan 8.230 nan 0.000 0.413 231 V N -2.471 117.001 119.914 -0.737 0.000 2.735 231 V HA 0.553 4.672 4.120 -0.000 0.000 0.310 231 V C -0.222 175.650 176.094 -0.371 0.000 1.061 231 V CA -0.923 60.951 62.300 -0.709 0.000 0.913 231 V CB 1.617 32.713 31.823 -1.211 0.000 1.005 231 V HN 0.753 nan 8.190 nan 0.000 0.428 232 E N 1.921 121.988 120.200 -0.221 0.000 2.558 232 E HA 0.056 4.405 4.350 -0.000 0.000 0.255 232 E C 0.029 176.582 176.600 -0.077 0.000 0.968 232 E CA 0.092 56.427 56.400 -0.109 0.000 0.939 232 E CB 0.539 30.203 29.700 -0.059 0.000 0.921 232 E HN 0.866 nan 8.360 nan 0.000 0.477 233 T N 4.902 119.448 114.554 -0.013 0.000 2.933 233 T HA 0.012 4.362 4.350 -0.000 0.000 0.306 233 T C -0.030 174.760 174.700 0.151 0.000 1.045 233 T CA 0.379 62.535 62.100 0.094 0.000 1.143 233 T CB 0.178 69.123 68.868 0.129 0.000 1.003 233 T HN 0.427 nan 8.240 nan 0.000 0.540 234 R N 3.032 123.656 120.500 0.206 0.000 2.837 234 R HA 0.612 4.952 4.340 -0.000 0.000 0.271 234 R C -3.125 173.282 176.300 0.178 0.000 0.993 234 R CA -2.423 53.793 56.100 0.194 0.000 0.931 234 R CB 0.685 31.040 30.300 0.092 0.000 1.206 234 R HN 0.263 nan 8.270 nan 0.000 0.474 235 P HA 0.075 nan 4.420 nan 0.000 0.282 235 P C -0.266 176.894 177.300 -0.234 0.000 1.274 235 P CA -0.224 62.661 63.100 -0.358 0.000 0.770 235 P CB 1.648 33.172 31.700 -0.294 0.000 0.867 236 A N 3.632 126.280 122.820 -0.286 0.000 2.167 236 A HA 0.262 4.582 4.320 -0.000 0.000 0.214 236 A C 1.661 179.152 177.584 -0.154 0.000 1.151 236 A CA 1.003 52.947 52.037 -0.155 0.000 0.735 236 A CB -1.272 17.644 19.000 -0.140 0.000 0.802 236 A HN 0.689 nan 8.150 nan 0.000 0.467 237 G N 0.051 108.718 108.800 -0.223 0.000 2.136 237 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.242 237 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.242 237 G C 0.195 174.996 174.900 -0.165 0.000 0.989 237 G CA 0.844 45.839 45.100 -0.176 0.000 0.682 237 G HN 0.889 nan 8.290 nan 0.000 0.522 238 D N -1.369 118.914 120.400 -0.196 0.000 2.503 238 D HA 0.434 5.074 4.640 -0.000 0.000 0.218 238 D C 1.595 177.774 176.300 -0.202 0.000 1.183 238 D CA 0.848 54.751 54.000 -0.162 0.000 0.827 238 D CB -0.180 40.544 40.800 -0.125 0.000 1.034 238 D HN 1.484 nan 8.370 nan 0.000 0.510 239 G N 0.389 109.014 108.800 -0.291 0.000 2.491 239 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.203 239 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.203 239 G C 0.661 175.276 174.900 -0.475 0.000 1.052 239 G CA 0.272 45.157 45.100 -0.359 0.000 0.675 239 G HN 0.764 nan 8.290 nan 0.000 0.504 240 T N -0.880 113.452 114.554 -0.369 0.000 2.833 240 T HA 0.774 5.124 4.350 -0.000 0.000 0.292 240 T C 0.129 174.439 174.700 -0.650 0.000 1.031 240 T CA -0.090 61.847 62.100 -0.271 0.000 0.937 240 T CB 1.518 70.314 68.868 -0.120 0.000 1.256 240 T HN 0.559 nan 8.240 nan 0.000 0.551 241 F N -0.727 118.925 119.950 -0.496 0.000 2.675 241 F HA 0.648 5.175 4.527 -0.000 0.000 0.324 241 F C 0.008 175.310 175.800 -0.830 0.000 1.106 241 F CA -1.051 56.584 58.000 -0.607 0.000 0.970 241 F CB 2.066 40.710 39.000 -0.593 0.000 1.385 241 F HN 0.615 nan 8.300 nan 0.000 0.489 242 Q N 0.422 120.149 119.800 -0.120 0.000 2.456 242 Q HA 0.689 5.029 4.340 -0.000 0.000 0.284 242 Q C -1.609 174.619 176.000 0.381 0.000 1.061 242 Q CA -1.329 54.593 55.803 0.198 0.000 0.799 242 Q CB 3.937 32.820 28.738 0.241 0.000 1.445 242 Q HN 0.544 nan 8.270 nan 0.000 0.411 243 K N 1.036 121.701 120.400 0.441 0.000 2.610 243 K HA 0.473 4.793 4.320 -0.000 0.000 0.278 243 K C -2.079 174.618 176.600 0.162 0.000 0.964 243 K CA -0.587 55.809 56.287 0.182 0.000 0.859 243 K CB 1.832 34.453 32.500 0.202 0.000 1.434 243 K HN 0.782 nan 8.250 nan 0.000 0.410 244 W N 0.916 122.166 121.300 -0.083 0.000 3.075 244 W HA 0.821 5.481 4.660 -0.000 0.000 0.334 244 W C -1.945 174.465 176.519 -0.182 0.000 1.243 244 W CA -1.062 56.124 57.345 -0.266 0.000 1.170 244 W CB 1.282 30.266 29.460 -0.793 0.000 1.452 244 W HN 0.717 nan 8.180 nan 0.000 0.572 245 A N 1.716 124.816 122.820 0.467 0.000 2.539 245 A HA 0.838 5.158 4.320 -0.000 0.000 0.296 245 A C -0.795 177.118 177.584 0.549 0.000 1.073 245 A CA -0.410 51.927 52.037 0.499 0.000 0.700 245 A CB 1.778 20.928 19.000 0.249 0.000 1.296 245 A HN 1.004 nan 8.150 nan 0.000 0.405 246 S N -0.647 115.327 115.700 0.456 0.000 2.661 246 S HA 0.904 5.374 4.470 -0.000 0.000 0.285 246 S C -0.738 173.817 174.600 -0.074 0.000 1.138 246 S CA -0.198 58.098 58.200 0.160 0.000 0.855 246 S CB 1.322 64.449 63.200 -0.121 0.000 1.136 246 S HN 2.116 nan 8.310 nan 0.000 0.484 247 V N -1.762 117.883 119.914 -0.449 0.000 2.969 247 V HA 0.666 4.786 4.120 -0.000 0.000 0.304 247 V C -0.572 175.212 176.094 -0.517 0.000 1.192 247 V CA -1.022 60.970 62.300 -0.512 0.000 0.962 247 V CB 0.987 32.316 31.823 -0.824 0.000 1.045 247 V HN 0.846 nan 8.190 nan 0.000 0.428 248 V N 3.357 123.057 119.914 -0.358 0.000 2.637 248 V HA 0.554 4.674 4.120 -0.000 0.000 0.296 248 V C 0.119 175.960 176.094 -0.422 0.000 1.046 248 V CA 0.083 62.192 62.300 -0.319 0.000 1.066 248 V CB 1.337 33.044 31.823 -0.193 0.000 0.968 248 V HN 0.773 nan 8.190 nan 0.000 0.483 249 V N 6.839 126.494 119.914 -0.431 0.000 2.777 249 V HA 0.415 4.535 4.120 -0.000 0.000 0.306 249 V C -2.366 173.566 176.094 -0.269 0.000 1.112 249 V CA -1.640 60.370 62.300 -0.484 0.000 0.917 249 V CB 3.109 34.429 31.823 -0.838 0.000 1.018 249 V HN 0.766 nan 8.190 nan 0.000 0.426 250 P HA 0.034 nan 4.420 nan 0.000 0.264 250 P C -0.223 177.042 177.300 -0.058 0.000 1.183 250 P CA -0.103 62.961 63.100 -0.060 0.000 0.763 250 P CB 0.816 32.519 31.700 0.005 0.000 0.807 251 L N 3.312 124.510 121.223 -0.042 0.000 2.483 251 L HA 0.233 4.573 4.340 -0.000 0.000 0.277 251 L C 1.643 178.524 176.870 0.019 0.000 1.248 251 L CA 1.798 56.629 54.840 -0.016 0.000 0.825 251 L CB -1.095 40.968 42.059 0.006 0.000 1.096 251 L HN 0.818 nan 8.230 nan 0.000 0.512 252 G N 1.645 110.474 108.800 0.049 0.000 2.212 252 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.267 252 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.267 252 G C 0.762 175.707 174.900 0.075 0.000 1.002 252 G CA 0.825 45.967 45.100 0.069 0.000 0.729 252 G HN 0.622 nan 8.290 nan 0.000 0.517 253 K N -1.027 119.418 120.400 0.075 0.000 2.558 253 K HA 0.186 4.506 4.320 -0.000 0.000 0.215 253 K C 1.704 178.409 176.600 0.176 0.000 1.298 253 K CA 0.688 57.048 56.287 0.122 0.000 1.008 253 K CB 0.342 32.930 32.500 0.147 0.000 1.073 253 K HN 0.342 nan 8.250 nan 0.000 0.606 254 E N 2.012 122.254 120.200 0.071 0.000 2.108 254 E HA -0.222 4.128 4.350 -0.000 0.000 0.203 254 E C 1.612 178.345 176.600 0.221 0.000 1.022 254 E CA 1.652 58.058 56.400 0.010 0.000 0.823 254 E CB -0.216 29.358 29.700 -0.209 0.000 0.744 254 E HN 0.318 nan 8.360 nan 0.000 0.456 255 Q N 0.146 120.108 119.800 0.271 0.000 2.439 255 Q HA -0.094 4.245 4.340 -0.000 0.000 0.211 255 Q C 1.340 177.469 176.000 0.214 0.000 0.978 255 Q CA 0.681 56.650 55.803 0.275 0.000 0.897 255 Q CB -0.068 28.805 28.738 0.226 0.000 0.956 255 Q HN 0.269 nan 8.270 nan 0.000 0.483 256 N N -0.283 118.536 118.700 0.198 0.000 2.173 256 N HA -0.071 4.669 4.740 -0.000 0.000 0.184 256 N C -0.154 175.396 175.510 0.067 0.000 1.025 256 N CA 0.803 53.901 53.050 0.079 0.000 0.852 256 N CB -0.130 38.333 38.487 -0.040 0.000 0.998 256 N HN 0.178 nan 8.380 nan 0.000 0.427 257 Y N 0.138 120.489 120.300 0.086 0.000 2.457 257 Y HA 0.204 4.754 4.550 -0.000 0.000 0.341 257 Y C 1.308 177.392 175.900 0.308 0.000 1.240 257 Y CA -0.101 58.087 58.100 0.147 0.000 1.437 257 Y CB 0.453 38.911 38.460 -0.003 0.000 1.328 257 Y HN -0.163 nan 8.280 nan 0.000 0.588 258 T N 1.070 115.954 114.554 0.550 0.000 2.912 258 T HA 0.493 4.843 4.350 -0.000 0.000 0.299 258 T C -1.448 173.437 174.700 0.308 0.000 1.052 258 T CA -0.789 61.562 62.100 0.420 0.000 0.996 258 T CB 0.991 69.984 68.868 0.208 0.000 1.070 258 T HN 0.865 nan 8.240 nan 0.000 0.465 259 c N 4.973 123.534 118.600 -0.064 0.000 2.351 259 c HA 0.819 5.389 4.570 -0.000 0.000 0.326 259 c C -0.231 173.698 174.090 -0.268 0.000 1.272 259 c CA -0.555 55.444 56.329 -0.550 0.000 1.650 259 c CB -0.109 41.698 42.510 -1.172 0.000 2.257 259 c HN 1.041 nan 8.230 nan 0.000 0.505 260 R N 4.077 124.453 120.500 -0.207 0.000 2.637 260 R HA 0.738 5.078 4.340 -0.000 0.000 0.291 260 R C -1.435 174.787 176.300 -0.130 0.000 0.963 260 R CA -0.657 55.356 56.100 -0.145 0.000 0.901 260 R CB 2.137 32.413 30.300 -0.040 0.000 1.160 260 R HN 0.579 nan 8.270 nan 0.000 0.457 261 V N 3.668 123.438 119.914 -0.239 0.000 2.409 261 V HA 0.316 4.436 4.120 -0.000 0.000 0.291 261 V C -1.182 174.755 176.094 -0.262 0.000 1.020 261 V CA -0.849 61.360 62.300 -0.152 0.000 0.848 261 V CB 1.051 32.792 31.823 -0.136 0.000 0.990 261 V HN 0.590 nan 8.190 nan 0.000 0.430 262 Y N 4.214 124.463 120.300 -0.085 0.000 2.353 262 Y HA 0.698 5.247 4.550 -0.000 0.000 0.340 262 Y C 0.147 176.033 175.900 -0.023 0.000 0.972 262 Y CA -0.344 57.725 58.100 -0.052 0.000 1.157 262 Y CB 0.980 39.403 38.460 -0.062 0.000 1.157 262 Y HN 0.777 nan 8.280 nan 0.000 0.495 263 H N 0.623 119.664 119.070 -0.048 0.000 2.977 263 H HA 0.308 4.864 4.556 -0.000 0.000 0.350 263 H C 0.427 175.733 175.328 -0.036 0.000 1.238 263 H CA -0.864 55.137 56.048 -0.078 0.000 1.124 263 H CB 1.647 31.338 29.762 -0.119 0.000 1.866 263 H HN 0.651 nan 8.280 nan 0.000 0.550 264 E N 0.194 120.050 120.200 -0.573 0.000 2.340 264 E HA 0.103 4.453 4.350 -0.000 0.000 0.194 264 E C 1.311 177.817 176.600 -0.157 0.000 0.996 264 E CA 0.531 56.751 56.400 -0.300 0.000 0.869 264 E CB 0.207 29.724 29.700 -0.304 0.000 0.835 264 E HN 0.618 nan 8.360 nan 0.000 0.493 265 G N 1.075 109.828 108.800 -0.078 0.000 2.679 265 G HA2 0.012 3.972 3.960 -0.000 0.000 0.212 265 G HA3 0.012 3.972 3.960 -0.000 0.000 0.212 265 G C 0.343 175.316 174.900 0.122 0.000 1.137 265 G CA -0.025 45.155 45.100 0.132 0.000 0.787 265 G HN 0.040 nan 8.290 nan 0.000 0.534 266 L N 1.530 122.812 121.223 0.100 0.000 2.305 266 L HA 0.312 4.652 4.340 -0.000 0.000 0.281 266 L C -0.679 176.200 176.870 0.014 0.000 1.085 266 L CA -2.379 52.492 54.840 0.052 0.000 0.813 266 L CB 1.522 43.596 42.059 0.026 0.000 1.157 266 L HN -0.068 nan 8.230 nan 0.000 0.436 267 P HA -0.038 nan 4.420 nan 0.000 0.225 267 P C -0.567 176.726 177.300 -0.011 0.000 1.156 267 P CA 0.695 63.796 63.100 0.003 0.000 0.787 267 P CB 0.714 32.419 31.700 0.007 0.000 0.802 268 E N 0.439 120.624 120.200 -0.024 0.000 2.335 268 E HA 0.327 4.677 4.350 -0.000 0.000 0.280 268 E C -2.831 173.712 176.600 -0.095 0.000 0.918 268 E CA -2.394 53.977 56.400 -0.049 0.000 0.765 268 E CB 1.371 31.047 29.700 -0.040 0.000 1.218 268 E HN 0.004 nan 8.360 nan 0.000 0.425 269 P HA -0.031 nan 4.420 nan 0.000 0.267 269 P C -0.377 176.759 177.300 -0.273 0.000 1.200 269 P CA 0.034 62.933 63.100 -0.336 0.000 0.772 269 P CB 0.811 32.107 31.700 -0.673 0.000 0.855 270 L N 2.186 123.255 121.223 -0.257 0.000 2.439 270 L HA 0.253 4.593 4.340 -0.000 0.000 0.269 270 L C 0.892 177.657 176.870 -0.176 0.000 1.179 270 L CA 0.582 55.324 54.840 -0.162 0.000 0.828 270 L CB 0.297 42.289 42.059 -0.111 0.000 1.106 270 L HN 0.418 nan 8.230 nan 0.000 0.467 271 T N 4.080 118.573 114.554 -0.100 0.000 3.031 271 T HA 0.605 4.955 4.350 -0.000 0.000 0.305 271 T C -1.031 173.655 174.700 -0.025 0.000 0.985 271 T CA -0.477 61.580 62.100 -0.071 0.000 1.008 271 T CB 1.229 70.066 68.868 -0.052 0.000 1.005 271 T HN 0.332 nan 8.240 nan 0.000 0.444 272 L N 0.908 122.124 121.223 -0.013 0.000 2.479 272 L HA 0.853 5.193 4.340 -0.000 0.000 0.255 272 L C -0.536 176.394 176.870 0.101 0.000 1.026 272 L CA -1.125 53.739 54.840 0.039 0.000 0.842 272 L CB 1.420 43.506 42.059 0.046 0.000 1.444 272 L HN 0.449 nan 8.230 nan 0.000 0.409 273 R N -0.532 120.065 120.500 0.162 0.000 3.212 273 R HA 0.545 4.885 4.340 -0.000 0.000 0.240 273 R C -1.384 175.113 176.300 0.327 0.000 1.470 273 R CA -0.731 55.540 56.100 0.286 0.000 1.041 273 R CB 1.354 31.799 30.300 0.243 0.000 1.494 273 R HN 0.774 nan 8.270 nan 0.000 0.502 274 W N 0.000 121.405 121.300 0.174 0.000 2.388 274 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 274 W CA 0.000 57.430 57.345 0.142 0.000 1.226 274 W CB 0.000 29.530 29.460 0.117 0.000 1.126 274 W HN 0.000 nan 8.180 nan 0.000 0.535