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 3ijc_1_A DATA FIRST_RESID 80 DATA SEQUENCE YSFKCVNSLK EDHNQPLFGV QFNWHSKXXX XLVFATVGSN RVTLYECHSQ DATA SEQUENCE GEIRLLQSYV DADADENFYT CAWTYDSNTS HPLLAVAGSR GIIRIINPIT DATA SEQUENCE MQCIKHYVGH GNAINELKFH PRDPNLLLSV SKDHALRLWN IQTDTLVAIF DATA SEQUENCE GGVEGHRDEV LSADYDLLGE KIMSCGMDHS LKLWRINSKR MMNAIKESYD DATA SEQUENCE YNPNKTNRPF ISQKIHFPDF STRDIHRNYV DCVRWLGDLI LSKSCENAIV DATA SEQUENCE CWKPGKMEDD IDKIKPSESN VTILGRFDYS QCDIWYMRFS TDFWQKMLAL DATA SEQUENCE GNQVGKLYVW DLEVEDPHKA KCTTLTHHKC GAAIRQTSFS RDSSILIAVC DATA SEQUENCE DDASIWRWDR L 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 80 Y HA 0.000 nan 4.550 nan 0.000 0.201 80 Y C 0.000 175.901 175.900 0.002 0.000 1.272 80 Y CA 0.000 58.092 58.100 -0.013 0.000 1.940 80 Y CB 0.000 38.538 38.460 0.131 0.000 1.050 81 S N 3.449 119.175 115.700 0.045 0.000 2.619 81 S HA 0.813 5.286 4.470 0.005 0.000 0.280 81 S C -1.509 173.039 174.600 -0.086 0.000 1.150 81 S CA -0.721 57.514 58.200 0.058 0.000 0.978 81 S CB 1.087 64.305 63.200 0.030 0.000 1.041 81 S HN 0.381 nan 8.310 nan 0.000 0.485 82 F N 1.965 122.020 119.950 0.174 0.000 2.563 82 F HA 0.584 5.113 4.527 0.004 0.000 0.316 82 F C 0.093 176.124 175.800 0.386 0.000 1.076 82 F CA -0.794 57.365 58.000 0.266 0.000 0.921 82 F CB 1.803 40.961 39.000 0.262 0.000 1.209 82 F HN 0.352 nan 8.300 nan 0.000 0.462 83 K N 2.356 123.081 120.400 0.541 0.000 2.292 83 K HA 0.482 4.805 4.320 0.005 0.000 0.257 83 K C -1.220 175.483 176.600 0.172 0.000 0.940 83 K CA -0.552 55.961 56.287 0.375 0.000 0.811 83 K CB 1.753 34.369 32.500 0.193 0.000 1.120 83 K HN 0.823 nan 8.250 nan 0.000 0.428 84 C N 5.383 124.495 119.300 -0.314 0.000 2.566 84 C HA 0.228 4.691 4.460 0.005 0.000 0.393 84 C C 1.408 176.193 174.990 -0.342 0.000 1.309 84 C CA -0.302 58.173 59.018 -0.905 0.000 1.801 84 C CB -1.058 25.780 27.740 -1.505 0.000 2.493 84 C HN 0.672 nan 8.230 nan 0.000 0.575 85 V N 3.086 122.844 119.914 -0.260 0.000 3.645 85 V HA 0.442 4.565 4.120 0.005 0.000 0.275 85 V C 0.335 176.347 176.094 -0.136 0.000 1.356 85 V CA 0.439 62.668 62.300 -0.118 0.000 1.051 85 V CB -0.793 31.013 31.823 -0.028 0.000 0.828 85 V HN 0.843 nan 8.190 nan 0.000 0.441 86 N N 0.032 118.599 118.700 -0.222 0.000 3.322 86 N HA 0.533 5.276 4.740 0.005 0.000 0.233 86 N C -1.412 173.851 175.510 -0.412 0.000 1.399 86 N CA 0.577 53.479 53.050 -0.247 0.000 0.894 86 N CB 2.111 40.507 38.487 -0.152 0.000 1.440 86 N HN 0.555 nan 8.380 nan 0.000 0.503 87 S N -0.098 115.283 115.700 -0.531 0.000 2.550 87 S HA 0.867 5.340 4.470 0.005 0.000 0.270 87 S C -1.324 172.902 174.600 -0.624 0.000 1.145 87 S CA -0.761 56.912 58.200 -0.878 0.000 0.852 87 S CB 1.303 63.443 63.200 -1.767 0.000 1.119 87 S HN 0.826 nan 8.310 nan 0.000 0.465 88 L N -1.325 119.537 121.223 -0.602 0.000 2.502 88 L HA 0.873 5.216 4.340 0.005 0.000 0.253 88 L C -1.185 175.484 176.870 -0.334 0.000 1.070 88 L CA -0.970 53.640 54.840 -0.382 0.000 0.871 88 L CB 1.646 43.559 42.059 -0.243 0.000 1.487 88 L HN 0.883 nan 8.230 nan 0.000 0.408 89 K N 0.186 120.458 120.400 -0.214 0.000 2.443 89 K HA 0.474 4.797 4.320 0.005 0.000 0.252 89 K C -1.154 175.359 176.600 -0.145 0.000 0.933 89 K CA -0.473 55.712 56.287 -0.170 0.000 0.792 89 K CB 1.860 34.274 32.500 -0.143 0.000 1.185 89 K HN 0.791 nan 8.250 nan 0.000 0.425 90 E N 1.789 121.878 120.200 -0.186 0.000 2.366 90 E HA -0.037 4.316 4.350 0.005 0.000 0.266 90 E C 0.160 176.545 176.600 -0.358 0.000 1.051 90 E CA -0.174 56.077 56.400 -0.248 0.000 0.884 90 E CB 0.928 30.435 29.700 -0.322 0.000 1.006 90 E HN 0.662 nan 8.360 nan 0.000 0.417 91 D N 0.679 120.943 120.400 -0.227 0.000 2.310 91 D HA -0.204 4.439 4.640 0.005 0.000 0.212 91 D C 1.330 177.558 176.300 -0.119 0.000 0.965 91 D CA 1.300 55.218 54.000 -0.137 0.000 0.879 91 D CB -0.300 40.471 40.800 -0.048 0.000 0.921 91 D HN 0.610 nan 8.370 nan 0.000 0.510 92 H N -1.029 118.043 119.070 0.003 0.000 2.547 92 H HA 0.190 4.749 4.556 0.005 0.000 0.272 92 H C 0.290 175.615 175.328 -0.006 0.000 0.989 92 H CA 0.482 56.529 56.048 -0.001 0.000 1.214 92 H CB -1.196 28.568 29.762 0.005 0.000 1.389 92 H HN 0.091 nan 8.280 nan 0.000 0.577 93 N N 0.256 118.914 118.700 -0.070 0.000 2.681 93 N HA -0.223 4.520 4.740 0.005 0.000 0.250 93 N C -0.770 174.807 175.510 0.111 0.000 1.133 93 N CA 0.709 53.762 53.050 0.004 0.000 0.732 93 N CB -0.465 38.021 38.487 -0.003 0.000 1.107 93 N HN 0.494 nan 8.380 nan 0.000 0.559 94 Q N -0.342 119.655 119.800 0.327 0.000 2.193 94 Q HA 0.453 4.795 4.340 0.005 0.000 0.246 94 Q C -2.332 173.697 176.000 0.048 0.000 0.959 94 Q CA -1.895 53.996 55.803 0.147 0.000 0.904 94 Q CB 0.370 29.151 28.738 0.072 0.000 1.238 94 Q HN -0.011 nan 8.270 nan 0.000 0.469 95 P HA 0.029 nan 4.420 nan 0.000 0.266 95 P C -0.534 176.542 177.300 -0.372 0.000 1.195 95 P CA 0.257 63.108 63.100 -0.414 0.000 0.768 95 P CB 0.371 31.506 31.700 -0.942 0.000 0.838 96 L N 3.900 125.018 121.223 -0.176 0.000 2.268 96 L HA 0.221 4.564 4.340 0.005 0.000 0.289 96 L C 0.902 177.745 176.870 -0.045 0.000 1.064 96 L CA -0.242 54.588 54.840 -0.017 0.000 0.824 96 L CB -0.054 42.066 42.059 0.102 0.000 1.202 96 L HN 0.402 nan 8.230 nan 0.000 0.433 97 F N 1.405 121.454 119.950 0.165 0.000 2.416 97 F HA 0.160 4.690 4.527 0.005 0.000 0.296 97 F C 1.547 177.436 175.800 0.148 0.000 1.099 97 F CA 0.061 58.168 58.000 0.178 0.000 1.427 97 F CB 0.182 39.335 39.000 0.255 0.000 1.079 97 F HN 0.428 nan 8.300 nan 0.000 0.536 98 G N -0.657 108.332 108.800 0.315 0.000 2.659 98 G HA2 0.552 4.515 3.960 0.005 0.000 0.296 98 G HA3 0.552 4.515 3.960 0.005 0.000 0.296 98 G C -2.051 172.952 174.900 0.172 0.000 1.369 98 G CA -0.667 44.560 45.100 0.212 0.000 0.937 98 G HN -0.104 nan 8.290 nan 0.000 0.485 99 V N 0.780 120.775 119.914 0.134 0.000 2.932 99 V HA 0.779 4.902 4.120 0.005 0.000 0.307 99 V C -1.801 174.382 176.094 0.149 0.000 1.147 99 V CA -0.732 61.657 62.300 0.148 0.000 0.951 99 V CB 2.197 34.067 31.823 0.078 0.000 1.031 99 V HN 0.742 nan 8.190 nan 0.000 0.426 100 Q N 5.260 125.199 119.800 0.233 0.000 2.275 100 Q HA 0.398 4.741 4.340 0.005 0.000 0.258 100 Q C -1.247 175.016 176.000 0.438 0.000 0.960 100 Q CA -0.247 55.736 55.803 0.300 0.000 0.801 100 Q CB 2.238 31.184 28.738 0.347 0.000 1.302 100 Q HN 0.732 nan 8.270 nan 0.000 0.433 101 F N 1.878 121.973 119.950 0.241 0.000 2.518 101 F HA 0.023 4.552 4.527 0.004 0.000 0.359 101 F C 1.365 177.007 175.800 -0.263 0.000 1.118 101 F CA 0.210 58.322 58.000 0.186 0.000 1.287 101 F CB 0.485 39.678 39.000 0.322 0.000 1.132 101 F HN 0.406 nan 8.300 nan 0.000 0.587 102 N N 3.400 121.801 118.700 -0.498 0.000 2.399 102 N HA -0.021 4.721 4.740 0.005 0.000 0.259 102 N C -0.032 175.362 175.510 -0.194 0.000 1.160 102 N CA -0.108 52.210 53.050 -1.220 0.000 0.946 102 N CB 0.153 37.531 38.487 -1.849 0.000 1.156 102 N HN 0.416 nan 8.380 nan 0.000 0.489 103 W N 1.525 122.703 121.300 -0.203 0.000 3.197 103 W HA 0.139 4.801 4.660 0.004 0.000 0.274 103 W C 0.167 176.560 176.519 -0.209 0.000 1.297 103 W CA -0.246 57.021 57.345 -0.130 0.000 1.662 103 W CB -0.769 28.680 29.460 -0.017 0.000 1.106 103 W HN 0.669 nan 8.180 nan 0.000 0.663 104 H N -0.209 118.793 119.070 -0.113 0.000 2.557 104 H HA 0.335 4.893 4.556 0.004 0.000 0.236 104 H C 0.856 176.000 175.328 -0.307 0.000 1.676 104 H CA 0.751 56.579 56.048 -0.366 0.000 1.197 104 H CB 0.357 29.700 29.762 -0.699 0.000 1.604 104 H HN -0.157 nan 8.280 nan 0.000 0.509 105 S N -1.033 114.684 115.700 0.028 0.000 1.276 105 S HA -0.126 4.347 4.470 0.005 0.000 0.252 105 S C 0.356 174.981 174.600 0.042 0.000 0.687 105 S CA 0.012 58.287 58.200 0.125 0.000 0.993 105 S CB -0.455 62.885 63.200 0.233 0.000 1.001 105 S HN 0.389 nan 8.310 nan 0.000 0.488 112 V N 3.652 123.718 119.914 0.252 0.000 2.459 112 V HA 0.605 4.727 4.120 0.005 0.000 0.295 112 V C -0.442 175.732 176.094 0.134 0.000 1.029 112 V CA -0.480 61.888 62.300 0.114 0.000 0.874 112 V CB 1.846 33.667 31.823 -0.003 0.000 0.985 112 V HN 0.499 nan 8.190 nan 0.000 0.438 113 F N 2.757 122.655 119.950 -0.087 0.000 2.577 113 F HA 0.977 5.508 4.527 0.006 0.000 0.318 113 F C -0.103 175.812 175.800 0.192 0.000 1.065 113 F CA -1.216 56.696 58.000 -0.147 0.000 0.929 113 F CB 1.577 40.051 39.000 -0.876 0.000 1.237 113 F HN 0.558 nan 8.300 nan 0.000 0.468 114 A N 1.675 124.779 122.820 0.473 0.000 2.312 114 A HA 0.769 5.092 4.320 0.005 0.000 0.326 114 A C -0.290 177.494 177.584 0.334 0.000 1.172 114 A CA -0.171 52.034 52.037 0.280 0.000 0.821 114 A CB 0.688 19.738 19.000 0.083 0.000 1.166 114 A HN 1.090 nan 8.150 nan 0.000 0.493 115 T N -1.132 113.594 114.554 0.288 0.000 2.885 115 T HA 0.708 5.061 4.350 0.005 0.000 0.285 115 T C -0.453 174.370 174.700 0.205 0.000 1.019 115 T CA -0.341 61.935 62.100 0.294 0.000 1.010 115 T CB 1.110 70.206 68.868 0.380 0.000 1.022 115 T HN 1.654 nan 8.240 nan 0.000 0.466 116 V N -1.006 119.033 119.914 0.209 0.000 2.577 116 V HA 1.015 5.138 4.120 0.005 0.000 0.303 116 V C 0.048 176.301 176.094 0.264 0.000 1.042 116 V CA -0.307 62.124 62.300 0.218 0.000 0.872 116 V CB 0.922 32.864 31.823 0.199 0.000 0.998 116 V HN 1.552 nan 8.190 nan 0.000 0.423 117 G N 1.180 110.108 108.800 0.213 0.000 2.547 117 G HA2 0.639 4.602 3.960 0.005 0.000 0.291 117 G HA3 0.639 4.602 3.960 0.005 0.000 0.291 117 G C -0.499 174.324 174.900 -0.129 0.000 1.471 117 G CA 0.528 45.687 45.100 0.099 0.000 0.798 117 G HN 1.793 nan 8.290 nan 0.000 0.504 118 S N -0.917 114.664 115.700 -0.198 0.000 3.469 118 S HA -0.323 4.150 4.470 0.005 0.000 0.628 118 S C 1.229 175.741 174.600 -0.147 0.000 2.687 118 S CA 2.348 60.403 58.200 -0.242 0.000 3.829 118 S CB -1.315 61.558 63.200 -0.545 0.000 0.258 118 S HN 2.157 nan 8.310 nan 0.000 1.222 119 N N 1.396 119.985 118.700 -0.186 0.000 2.376 119 N HA 0.313 5.056 4.740 0.005 0.000 0.249 119 N C -0.055 175.459 175.510 0.007 0.000 1.140 119 N CA -0.270 52.621 53.050 -0.265 0.000 0.870 119 N CB 0.001 38.312 38.487 -0.294 0.000 1.124 119 N HN 0.780 nan 8.380 nan 0.000 0.505 120 R N -1.202 119.418 120.500 0.200 0.000 2.836 120 R HA 0.656 4.999 4.340 0.005 0.000 0.269 120 R C -1.870 174.611 176.300 0.302 0.000 1.010 120 R CA -0.947 55.317 56.100 0.275 0.000 0.930 120 R CB 1.745 32.099 30.300 0.089 0.000 1.218 120 R HN -0.040 nan 8.270 nan 0.000 0.473 121 V N 0.928 120.947 119.914 0.174 0.000 2.588 121 V HA 0.589 4.712 4.120 0.005 0.000 0.304 121 V C -1.381 174.726 176.094 0.022 0.000 1.042 121 V CA -0.223 62.107 62.300 0.051 0.000 0.877 121 V CB 2.361 34.111 31.823 -0.122 0.000 0.996 121 V HN 0.973 nan 8.190 nan 0.000 0.425 122 T N 7.751 122.311 114.554 0.010 0.000 2.824 122 T HA 0.622 4.975 4.350 0.005 0.000 0.282 122 T C -1.006 173.569 174.700 -0.209 0.000 0.993 122 T CA -0.375 61.655 62.100 -0.117 0.000 0.967 122 T CB 1.363 70.158 68.868 -0.123 0.000 0.960 122 T HN 0.428 nan 8.240 nan 0.000 0.441 123 L N 3.497 124.524 121.223 -0.326 0.000 2.295 123 L HA 0.579 4.922 4.340 0.005 0.000 0.285 123 L C -0.953 175.545 176.870 -0.620 0.000 1.035 123 L CA -0.577 54.084 54.840 -0.299 0.000 0.806 123 L CB 0.372 42.366 42.059 -0.109 0.000 1.214 123 L HN 0.636 nan 8.230 nan 0.000 0.426 124 Y N 0.836 120.828 120.300 -0.514 0.000 2.536 124 Y HA 0.558 5.112 4.550 0.006 0.000 0.347 124 Y C -0.090 175.551 175.900 -0.433 0.000 1.000 124 Y CA -0.867 56.897 58.100 -0.561 0.000 1.051 124 Y CB 1.935 39.803 38.460 -0.988 0.000 1.259 124 Y HN 0.503 nan 8.280 nan 0.000 0.468 125 E N 1.277 121.476 120.200 -0.003 0.000 2.199 125 E HA 0.482 4.835 4.350 0.005 0.000 0.265 125 E C -1.505 175.146 176.600 0.086 0.000 0.882 125 E CA -0.677 55.744 56.400 0.035 0.000 0.759 125 E CB 0.951 30.691 29.700 0.066 0.000 1.148 125 E HN 0.741 nan 8.360 nan 0.000 0.412 126 C N 5.027 124.392 119.300 0.108 0.000 2.585 126 C HA 0.356 4.818 4.460 0.005 0.000 0.406 126 C C 0.187 175.059 174.990 -0.197 0.000 1.312 126 C CA -0.369 58.721 59.018 0.119 0.000 1.924 126 C CB -0.944 26.974 27.740 0.296 0.000 2.578 126 C HN 0.666 nan 8.230 nan 0.000 0.580 127 H N 0.446 119.596 119.070 0.133 0.000 2.864 127 H HA 0.432 4.991 4.556 0.004 0.000 0.354 127 H C 0.165 175.540 175.328 0.079 0.000 1.208 127 H CA -0.327 55.776 56.048 0.092 0.000 1.191 127 H CB 1.712 31.516 29.762 0.069 0.000 1.889 127 H HN 0.653 nan 8.280 nan 0.000 0.574 128 S N -0.001 115.822 115.700 0.205 0.000 2.606 128 S HA -0.015 4.458 4.470 0.005 0.000 0.257 128 S C 0.145 174.803 174.600 0.097 0.000 1.327 128 S CA -0.577 57.696 58.200 0.121 0.000 0.984 128 S CB 0.401 63.657 63.200 0.094 0.000 0.941 128 S HN 0.657 nan 8.310 nan 0.000 0.576 129 Q N -0.210 119.630 119.800 0.067 0.000 2.435 129 Q HA -0.125 4.218 4.340 0.005 0.000 0.286 129 Q C 0.986 177.012 176.000 0.043 0.000 1.229 129 Q CA 1.147 56.978 55.803 0.047 0.000 0.884 129 Q CB -2.340 26.419 28.738 0.035 0.000 1.245 129 Q HN 1.764 nan 8.270 nan 0.000 0.488 130 G N -0.560 108.274 108.800 0.057 0.000 2.180 130 G HA2 -0.428 3.534 3.960 0.005 0.000 0.263 130 G HA3 -0.428 3.534 3.960 0.005 0.000 0.263 130 G C 0.002 174.936 174.900 0.057 0.000 0.989 130 G CA 0.454 45.582 45.100 0.047 0.000 0.692 130 G HN 0.630 nan 8.290 nan 0.000 0.526 131 E N 0.050 120.304 120.200 0.090 0.000 2.417 131 E HA 0.296 4.649 4.350 0.005 0.000 0.261 131 E C 0.311 177.005 176.600 0.157 0.000 1.000 131 E CA -0.296 56.167 56.400 0.106 0.000 0.919 131 E CB 0.075 29.848 29.700 0.122 0.000 0.955 131 E HN 0.405 nan 8.360 nan 0.000 0.455 132 I N 5.751 126.394 120.570 0.122 0.000 2.337 132 I HA 0.254 4.427 4.170 0.005 0.000 0.285 132 I C 0.374 176.604 176.117 0.189 0.000 1.041 132 I CA -0.436 60.962 61.300 0.164 0.000 1.199 132 I CB 0.921 38.968 38.000 0.078 0.000 1.370 132 I HN 0.340 nan 8.210 nan 0.000 0.470 133 R N 5.420 126.059 120.500 0.232 0.000 2.216 133 R HA 0.321 4.664 4.340 0.005 0.000 0.332 133 R C -0.581 175.804 176.300 0.141 0.000 1.056 133 R CA -0.857 55.349 56.100 0.177 0.000 0.901 133 R CB 0.735 31.153 30.300 0.197 0.000 1.039 133 R HN 0.483 nan 8.270 nan 0.000 0.456 134 L N 6.075 127.352 121.223 0.090 0.000 2.462 134 L HA 0.082 4.425 4.340 0.005 0.000 0.272 134 L C -0.023 176.762 176.870 -0.142 0.000 1.166 134 L CA 0.650 55.428 54.840 -0.103 0.000 0.880 134 L CB 0.618 42.636 42.059 -0.067 0.000 1.142 134 L HN 0.762 nan 8.230 nan 0.000 0.473 135 L N 3.002 124.077 121.223 -0.247 0.000 2.496 135 L HA 0.376 4.719 4.340 0.005 0.000 0.189 135 L C 0.372 177.150 176.870 -0.154 0.000 1.308 135 L CA -0.100 54.646 54.840 -0.156 0.000 0.912 135 L CB -0.217 41.765 42.059 -0.128 0.000 1.148 135 L HN 0.667 nan 8.230 nan 0.000 0.537 136 Q N -0.656 119.040 119.800 -0.174 0.000 2.391 136 Q HA 0.376 4.719 4.340 0.005 0.000 0.279 136 Q C -1.801 174.126 176.000 -0.123 0.000 1.028 136 Q CA -0.372 55.360 55.803 -0.118 0.000 0.836 136 Q CB 2.661 31.359 28.738 -0.067 0.000 1.414 136 Q HN 0.217 nan 8.270 nan 0.000 0.397 137 S N 1.216 116.869 115.700 -0.080 0.000 2.578 137 S HA 0.442 4.915 4.470 0.005 0.000 0.301 137 S C -1.585 173.033 174.600 0.028 0.000 1.091 137 S CA -0.460 57.717 58.200 -0.038 0.000 1.032 137 S CB 0.851 64.030 63.200 -0.035 0.000 1.064 137 S HN 0.512 nan 8.310 nan 0.000 0.508 138 Y N 2.160 122.422 120.300 -0.062 0.000 2.326 138 Y HA 0.572 5.125 4.550 0.004 0.000 0.337 138 Y C -0.953 174.964 175.900 0.027 0.000 1.023 138 Y CA -0.535 57.544 58.100 -0.036 0.000 1.143 138 Y CB 0.582 38.996 38.460 -0.076 0.000 1.183 138 Y HN 0.330 nan 8.280 nan 0.000 0.485 139 V N 6.708 126.263 119.914 -0.599 0.000 2.357 139 V HA 0.136 4.258 4.120 0.005 0.000 0.284 139 V C -0.457 175.243 176.094 -0.657 0.000 1.018 139 V CA -1.027 61.023 62.300 -0.416 0.000 0.841 139 V CB 1.348 33.036 31.823 -0.226 0.000 0.991 139 V HN 0.810 nan 8.190 nan 0.000 0.437 140 D N 3.561 123.747 120.400 -0.356 0.000 2.443 140 D HA 0.312 4.955 4.640 0.005 0.000 0.239 140 D C 1.257 177.439 176.300 -0.198 0.000 1.136 140 D CA 0.646 54.514 54.000 -0.219 0.000 0.879 140 D CB 1.630 42.376 40.800 -0.090 0.000 1.195 140 D HN 0.667 nan 8.370 nan 0.000 0.443 141 A N 3.511 126.247 122.820 -0.140 0.000 1.978 141 A HA -0.147 4.176 4.320 0.005 0.000 0.220 141 A C 1.135 178.657 177.584 -0.104 0.000 1.170 141 A CA 1.064 53.035 52.037 -0.109 0.000 0.636 141 A CB -0.178 18.778 19.000 -0.073 0.000 0.810 141 A HN 0.673 nan 8.150 nan 0.000 0.448 142 D N -0.140 120.192 120.400 -0.115 0.000 2.336 142 D HA 0.459 5.102 4.640 0.005 0.000 0.249 142 D C 1.089 177.302 176.300 -0.144 0.000 1.213 142 D CA 0.531 54.458 54.000 -0.121 0.000 0.870 142 D CB 1.157 41.879 40.800 -0.131 0.000 1.076 142 D HN 0.160 nan 8.370 nan 0.000 0.483 143 A N 4.028 126.780 122.820 -0.114 0.000 2.178 143 A HA -0.142 4.181 4.320 0.005 0.000 0.218 143 A C 1.476 178.991 177.584 -0.115 0.000 1.157 143 A CA 0.943 52.914 52.037 -0.109 0.000 0.689 143 A CB 0.086 19.039 19.000 -0.078 0.000 0.787 143 A HN 0.524 nan 8.150 nan 0.000 0.465 144 D N -0.579 119.750 120.400 -0.119 0.000 2.354 144 D HA 0.054 4.696 4.640 0.005 0.000 0.209 144 D C 0.634 176.835 176.300 -0.165 0.000 1.015 144 D CA 0.176 54.108 54.000 -0.114 0.000 0.867 144 D CB 0.022 40.770 40.800 -0.087 0.000 0.933 144 D HN 0.553 nan 8.370 nan 0.000 0.520 145 E N 1.436 121.491 120.200 -0.241 0.000 2.437 145 E HA 0.010 4.363 4.350 0.005 0.000 0.263 145 E C -0.297 176.053 176.600 -0.417 0.000 1.030 145 E CA 0.081 56.250 56.400 -0.385 0.000 0.934 145 E CB 0.336 29.706 29.700 -0.550 0.000 0.943 145 E HN -0.186 nan 8.360 nan 0.000 0.444 146 N N 3.879 122.305 118.700 -0.456 0.000 2.549 146 N HA 0.184 4.927 4.740 0.005 0.000 0.281 146 N C -1.799 173.458 175.510 -0.423 0.000 1.084 146 N CA -0.542 52.325 53.050 -0.304 0.000 0.862 146 N CB 0.139 38.603 38.487 -0.039 0.000 1.333 146 N HN 0.234 nan 8.380 nan 0.000 0.523 147 F N 3.002 122.906 119.950 -0.078 0.000 2.456 147 F HA 0.240 4.769 4.527 0.004 0.000 0.358 147 F C 0.948 176.860 175.800 0.186 0.000 1.095 147 F CA -0.215 57.749 58.000 -0.060 0.000 1.216 147 F CB 0.493 39.502 39.000 0.014 0.000 1.125 147 F HN 0.472 nan 8.300 nan 0.000 0.549 148 Y N -0.065 120.374 120.300 0.232 0.000 2.535 148 Y HA 0.202 4.756 4.550 0.006 0.000 0.266 148 Y C 1.202 177.241 175.900 0.231 0.000 1.088 148 Y CA -0.021 58.156 58.100 0.127 0.000 1.285 148 Y CB 0.023 38.422 38.460 -0.102 0.000 1.166 148 Y HN 0.508 nan 8.280 nan 0.000 0.525 149 T N -0.310 114.431 114.554 0.311 0.000 2.802 149 T HA 0.623 4.975 4.350 0.005 0.000 0.311 149 T C -1.538 173.188 174.700 0.042 0.000 1.405 149 T CA -0.434 61.776 62.100 0.184 0.000 1.016 149 T CB 0.786 69.763 68.868 0.181 0.000 1.352 149 T HN 0.189 nan 8.240 nan 0.000 0.498 150 C N 1.114 120.410 119.300 -0.007 0.000 3.291 150 C HA 1.064 5.526 4.460 0.005 0.000 0.316 150 C C -0.995 173.950 174.990 -0.076 0.000 1.391 150 C CA -0.519 58.428 59.018 -0.117 0.000 1.394 150 C CB 0.713 28.313 27.740 -0.234 0.000 1.744 150 C HN 1.349 nan 8.230 nan 0.000 0.461 151 A N -0.054 122.704 122.820 -0.105 0.000 2.540 151 A HA 0.744 5.067 4.320 0.005 0.000 0.297 151 A C -1.745 175.890 177.584 0.085 0.000 1.056 151 A CA -0.327 51.765 52.037 0.091 0.000 0.700 151 A CB 0.473 19.604 19.000 0.218 0.000 1.280 151 A HN 0.962 nan 8.150 nan 0.000 0.398 152 W N 0.688 122.005 121.300 0.029 0.000 2.448 152 W HA 0.759 5.421 4.660 0.004 0.000 0.339 152 W C 0.791 176.827 176.519 -0.805 0.000 1.124 152 W CA 0.274 57.472 57.345 -0.246 0.000 1.262 152 W CB 2.070 31.433 29.460 -0.162 0.000 1.251 152 W HN 0.840 nan 8.180 nan 0.000 0.597 153 T N 0.065 114.124 114.554 -0.825 0.000 2.665 153 T HA 0.441 4.794 4.350 0.005 0.000 0.303 153 T C -1.903 172.361 174.700 -0.727 0.000 1.334 153 T CA -0.689 60.609 62.100 -1.337 0.000 1.011 153 T CB 0.282 68.022 68.868 -1.880 0.000 1.573 153 T HN 0.101 nan 8.240 nan 0.000 0.492 154 Y N 1.433 121.544 120.300 -0.314 0.000 2.387 154 Y HA 0.451 5.004 4.550 0.005 0.000 0.330 154 Y C 0.532 176.391 175.900 -0.069 0.000 1.133 154 Y CA -0.852 57.208 58.100 -0.067 0.000 1.152 154 Y CB 0.960 39.441 38.460 0.036 0.000 1.215 154 Y HN 0.488 nan 8.280 nan 0.000 0.466 155 D N 0.924 121.437 120.400 0.188 0.000 2.343 155 D HA 0.025 4.667 4.640 0.005 0.000 0.255 155 D C 0.862 177.219 176.300 0.095 0.000 1.187 155 D CA 0.254 54.321 54.000 0.111 0.000 0.875 155 D CB 1.221 42.082 40.800 0.102 0.000 1.136 155 D HN 0.706 nan 8.370 nan 0.000 0.469 156 S N 3.575 119.324 115.700 0.081 0.000 2.428 156 S HA -0.128 4.345 4.470 0.005 0.000 0.230 156 S C 1.290 175.903 174.600 0.021 0.000 1.014 156 S CA 0.383 58.614 58.200 0.051 0.000 0.957 156 S CB 0.047 63.295 63.200 0.081 0.000 0.784 156 S HN 0.461 nan 8.310 nan 0.000 0.499 157 N N 1.985 120.702 118.700 0.028 0.000 2.250 157 N HA -0.018 4.725 4.740 0.005 0.000 0.181 157 N C 1.694 177.192 175.510 -0.021 0.000 1.017 157 N CA 1.846 54.901 53.050 0.009 0.000 0.866 157 N CB -0.571 37.929 38.487 0.022 0.000 0.985 157 N HN 0.802 nan 8.380 nan 0.000 0.429 158 T N -2.684 111.853 114.554 -0.028 0.000 3.044 158 T HA 0.150 4.503 4.350 0.005 0.000 0.260 158 T C 0.975 175.525 174.700 -0.250 0.000 1.019 158 T CA 0.667 62.701 62.100 -0.108 0.000 0.921 158 T CB -0.089 68.762 68.868 -0.029 0.000 1.053 158 T HN 0.185 nan 8.240 nan 0.000 0.533 159 S N -0.235 115.389 115.700 -0.127 0.000 2.884 159 S HA -0.311 4.162 4.470 0.005 0.000 0.274 159 S C 0.149 174.777 174.600 0.047 0.000 1.308 159 S CA 1.399 59.534 58.200 -0.109 0.000 1.340 159 S CB -2.630 60.467 63.200 -0.172 0.000 1.657 159 S HN 0.920 nan 8.310 nan 0.000 0.699 160 H N 3.497 122.646 119.070 0.132 0.000 2.607 160 H HA 0.512 5.071 4.556 0.005 0.000 0.367 160 H C -2.386 173.071 175.328 0.215 0.000 1.181 160 H CA -1.573 54.572 56.048 0.162 0.000 1.402 160 H CB 0.395 30.218 29.762 0.100 0.000 1.474 160 H HN 0.259 nan 8.280 nan 0.000 0.596 161 P HA 0.058 nan 4.420 nan 0.000 0.271 161 P C -0.732 176.676 177.300 0.180 0.000 1.218 161 P CA 0.224 63.447 63.100 0.204 0.000 0.780 161 P CB 0.742 32.557 31.700 0.192 0.000 0.901 162 L N 1.785 123.056 121.223 0.081 0.000 2.333 162 L HA 0.629 4.971 4.340 0.005 0.000 0.263 162 L C -0.778 176.016 176.870 -0.127 0.000 1.014 162 L CA -1.108 53.723 54.840 -0.015 0.000 0.820 162 L CB 1.927 43.950 42.059 -0.061 0.000 1.352 162 L HN 0.182 nan 8.230 nan 0.000 0.421 163 L N 1.732 122.797 121.223 -0.263 0.000 2.376 163 L HA 0.750 5.093 4.340 0.005 0.000 0.275 163 L C -0.469 176.218 176.870 -0.305 0.000 0.987 163 L CA -0.210 54.336 54.840 -0.490 0.000 0.828 163 L CB 1.565 43.119 42.059 -0.841 0.000 1.249 163 L HN 0.618 nan 8.230 nan 0.000 0.409 164 A N 4.643 127.373 122.820 -0.149 0.000 2.301 164 A HA 0.713 5.036 4.320 0.005 0.000 0.298 164 A C -0.953 176.492 177.584 -0.233 0.000 1.185 164 A CA -0.392 51.586 52.037 -0.099 0.000 0.830 164 A CB 1.187 20.240 19.000 0.090 0.000 1.112 164 A HN 0.739 nan 8.150 nan 0.000 0.508 165 V N 1.662 121.386 119.914 -0.318 0.000 2.823 165 V HA 0.917 5.039 4.120 0.005 0.000 0.312 165 V C -0.143 175.779 176.094 -0.286 0.000 1.072 165 V CA 0.373 62.423 62.300 -0.417 0.000 0.937 165 V CB 1.805 33.147 31.823 -0.803 0.000 1.013 165 V HN 1.842 nan 8.190 nan 0.000 0.430 166 A N 3.482 126.232 122.820 -0.117 0.000 2.610 166 A HA 1.022 5.345 4.320 0.005 0.000 0.291 166 A C -0.165 177.511 177.584 0.153 0.000 1.086 166 A CA 0.116 52.197 52.037 0.073 0.000 0.677 166 A CB 1.483 20.480 19.000 -0.004 0.000 1.278 166 A HN 1.935 nan 8.150 nan 0.000 0.414 167 G N -0.758 108.039 108.800 -0.006 0.000 2.795 167 G HA2 0.519 4.482 3.960 0.005 0.000 0.127 167 G HA3 0.519 4.482 3.960 0.005 0.000 0.127 167 G C 1.185 175.675 174.900 -0.682 0.000 1.203 167 G CA 1.178 45.946 45.100 -0.554 0.000 1.145 167 G HN 1.808 nan 8.290 nan 0.000 0.580 168 S N 0.229 115.374 115.700 -0.925 0.000 2.370 168 S HA -0.117 4.355 4.470 0.005 0.000 0.226 168 S C 2.007 176.470 174.600 -0.227 0.000 1.033 168 S CA 1.684 59.598 58.200 -0.478 0.000 1.011 168 S CB -0.322 62.690 63.200 -0.313 0.000 0.852 168 S HN 0.464 nan 8.310 nan 0.000 0.457 169 R N 1.208 121.575 120.500 -0.222 0.000 2.280 169 R HA 0.153 4.496 4.340 0.005 0.000 0.207 169 R C 1.520 177.778 176.300 -0.071 0.000 1.043 169 R CA 0.432 56.455 56.100 -0.128 0.000 1.006 169 R CB -0.727 29.492 30.300 -0.135 0.000 0.885 169 R HN 0.652 nan 8.270 nan 0.000 0.467 170 G N 1.583 110.341 108.800 -0.070 0.000 2.221 170 G HA2 -0.269 3.693 3.960 0.005 0.000 0.265 170 G HA3 -0.269 3.693 3.960 0.005 0.000 0.265 170 G C -0.025 174.878 174.900 0.006 0.000 1.041 170 G CA 0.056 45.148 45.100 -0.013 0.000 0.807 170 G HN 0.266 nan 8.290 nan 0.000 0.502 171 I N 0.203 120.768 120.570 -0.007 0.000 2.406 171 I HA 0.435 4.608 4.170 0.005 0.000 0.290 171 I C 0.582 176.698 176.117 -0.002 0.000 0.999 171 I CA -1.144 60.155 61.300 -0.002 0.000 1.124 171 I CB 1.634 39.616 38.000 -0.029 0.000 1.289 171 I HN -0.038 nan 8.210 nan 0.000 0.441 172 I N 6.533 127.071 120.570 -0.054 0.000 2.352 172 I HA 0.231 4.404 4.170 0.005 0.000 0.290 172 I C 0.113 176.177 176.117 -0.088 0.000 1.036 172 I CA -0.418 60.826 61.300 -0.093 0.000 1.336 172 I CB 0.189 38.079 38.000 -0.183 0.000 1.407 172 I HN 0.378 nan 8.210 nan 0.000 0.497 173 R N 6.993 127.410 120.500 -0.138 0.000 2.294 173 R HA 0.502 4.845 4.340 0.005 0.000 0.319 173 R C -0.631 175.523 176.300 -0.243 0.000 0.984 173 R CA -0.862 55.112 56.100 -0.211 0.000 0.861 173 R CB 1.514 31.613 30.300 -0.335 0.000 1.104 173 R HN 0.451 nan 8.270 nan 0.000 0.451 174 I N 5.572 126.015 120.570 -0.211 0.000 2.307 174 I HA 0.353 4.526 4.170 0.005 0.000 0.289 174 I C 0.488 176.470 176.117 -0.225 0.000 1.021 174 I CA -0.577 60.626 61.300 -0.162 0.000 1.224 174 I CB 0.567 38.527 38.000 -0.066 0.000 1.376 174 I HN 0.419 nan 8.210 nan 0.000 0.470 175 I N 5.818 126.227 120.570 -0.268 0.000 2.378 175 I HA 0.231 4.404 4.170 0.005 0.000 0.291 175 I C 0.548 176.557 176.117 -0.180 0.000 0.992 175 I CA -0.687 60.435 61.300 -0.297 0.000 1.154 175 I CB 1.502 39.248 38.000 -0.424 0.000 1.315 175 I HN 0.444 nan 8.210 nan 0.000 0.448 176 N N 9.244 127.875 118.700 -0.116 0.000 2.416 176 N HA 0.111 4.854 4.740 0.005 0.000 0.265 176 N C -1.673 173.807 175.510 -0.050 0.000 1.195 176 N CA -1.831 51.188 53.050 -0.051 0.000 0.943 176 N CB 1.106 39.578 38.487 -0.025 0.000 1.115 176 N HN 0.316 nan 8.380 nan 0.000 0.481 177 P HA -0.062 nan 4.420 nan 0.000 0.226 177 P C 1.509 178.823 177.300 0.023 0.000 1.153 177 P CA 0.806 63.917 63.100 0.019 0.000 0.777 177 P CB 0.445 32.261 31.700 0.194 0.000 0.794 178 I N 0.569 121.136 120.570 -0.005 0.000 2.113 178 I HA -0.180 3.992 4.170 0.005 0.000 0.238 178 I C 2.268 178.371 176.117 -0.024 0.000 1.070 178 I CA 2.425 63.706 61.300 -0.032 0.000 1.332 178 I CB -1.430 36.515 38.000 -0.092 0.000 1.044 178 I HN 0.085 nan 8.210 nan 0.000 0.402 179 T N -2.907 111.634 114.554 -0.021 0.000 3.060 179 T HA 0.137 4.490 4.350 0.005 0.000 0.249 179 T C 1.090 175.791 174.700 0.001 0.000 1.079 179 T CA -0.182 61.912 62.100 -0.010 0.000 1.013 179 T CB 0.362 69.226 68.868 -0.006 0.000 0.975 179 T HN 0.189 nan 8.240 nan 0.000 0.518 180 M N 0.216 119.813 119.600 -0.005 0.000 2.762 180 M HA -0.187 4.296 4.480 0.005 0.000 0.190 180 M C -0.289 176.046 176.300 0.058 0.000 0.586 180 M CA 0.607 55.917 55.300 0.016 0.000 0.620 180 M CB -2.920 29.709 32.600 0.048 0.000 2.269 180 M HN 0.575 nan 8.290 nan 0.000 0.563 181 Q N -0.364 119.446 119.800 0.016 0.000 2.352 181 Q HA 0.296 4.639 4.340 0.005 0.000 0.260 181 Q C 0.469 176.431 176.000 -0.062 0.000 0.976 181 Q CA -0.077 55.739 55.803 0.021 0.000 0.881 181 Q CB 1.609 30.351 28.738 0.007 0.000 1.235 181 Q HN 0.497 nan 8.270 nan 0.000 0.419 182 C N 5.163 124.429 119.300 -0.056 0.000 2.373 182 C HA 0.296 4.759 4.460 0.005 0.000 0.354 182 C C 1.621 176.556 174.990 -0.091 0.000 1.249 182 C CA -0.550 58.363 59.018 -0.176 0.000 1.784 182 C CB -1.406 26.226 27.740 -0.180 0.000 2.408 182 C HN 0.992 nan 8.230 nan 0.000 0.542 183 I N 3.464 123.966 120.570 -0.113 0.000 2.703 183 I HA 0.231 4.404 4.170 0.005 0.000 0.259 183 I C 0.602 176.659 176.117 -0.101 0.000 1.151 183 I CA 0.518 61.771 61.300 -0.078 0.000 1.470 183 I CB -0.428 37.539 38.000 -0.056 0.000 1.112 183 I HN 0.757 nan 8.210 nan 0.000 0.437 184 K N 1.358 121.665 120.400 -0.155 0.000 2.658 184 K HA 0.366 4.689 4.320 0.005 0.000 0.293 184 K C -1.323 175.069 176.600 -0.347 0.000 1.026 184 K CA -0.804 55.323 56.287 -0.266 0.000 0.871 184 K CB 1.410 33.700 32.500 -0.349 0.000 1.524 184 K HN 0.327 nan 8.250 nan 0.000 0.400 185 H N -0.990 117.748 119.070 -0.554 0.000 2.980 185 H HA 0.495 5.054 4.556 0.005 0.000 0.367 185 H C -1.707 173.119 175.328 -0.837 0.000 1.206 185 H CA -0.788 54.919 56.048 -0.570 0.000 1.126 185 H CB 1.390 30.984 29.762 -0.280 0.000 1.838 185 H HN 0.595 nan 8.280 nan 0.000 0.552 186 Y N 0.300 120.466 120.300 -0.225 0.000 2.425 186 Y HA 0.464 5.017 4.550 0.004 0.000 0.344 186 Y C -0.379 175.379 175.900 -0.236 0.000 0.969 186 Y CA -0.952 56.892 58.100 -0.427 0.000 1.052 186 Y CB 2.470 40.260 38.460 -1.116 0.000 1.215 186 Y HN 0.422 nan 8.280 nan 0.000 0.451 187 V N 2.796 122.769 119.914 0.098 0.000 2.495 187 V HA 0.674 4.796 4.120 0.005 0.000 0.298 187 V C 0.423 176.685 176.094 0.280 0.000 1.031 187 V CA -0.431 61.962 62.300 0.155 0.000 0.871 187 V CB 1.302 33.221 31.823 0.160 0.000 0.988 187 V HN 1.035 nan 8.190 nan 0.000 0.432 188 G N 1.581 110.537 108.800 0.260 0.000 3.287 188 G HA2 0.069 4.031 3.960 0.005 0.000 0.172 188 G HA3 0.069 4.031 3.960 0.005 0.000 0.172 188 G C 0.689 175.586 174.900 -0.005 0.000 1.922 188 G CA 0.146 45.361 45.100 0.192 0.000 0.952 188 G HN 0.715 nan 8.290 nan 0.000 0.520 189 H N 0.432 119.559 119.070 0.096 0.000 2.539 189 H HA 0.214 4.773 4.556 0.005 0.000 0.267 189 H C 1.891 177.242 175.328 0.039 0.000 0.982 189 H CA 0.509 56.586 56.048 0.048 0.000 1.146 189 H CB 0.379 30.147 29.762 0.010 0.000 1.382 189 H HN 0.737 nan 8.280 nan 0.000 0.577 190 G N 1.244 110.126 108.800 0.137 0.000 2.140 190 G HA2 -0.232 3.731 3.960 0.005 0.000 0.211 190 G HA3 -0.232 3.731 3.960 0.005 0.000 0.211 190 G C -0.252 174.678 174.900 0.050 0.000 1.013 190 G CA -0.283 44.864 45.100 0.078 0.000 0.705 190 G HN 0.315 nan 8.290 nan 0.000 0.508 191 N N 0.276 119.013 118.700 0.061 0.000 2.430 191 N HA 0.660 5.403 4.740 0.005 0.000 0.298 191 N C 0.531 176.062 175.510 0.035 0.000 1.130 191 N CA 0.146 53.221 53.050 0.041 0.000 0.894 191 N CB 1.648 40.164 38.487 0.048 0.000 1.209 191 N HN 0.671 nan 8.380 nan 0.000 0.503 192 A N 1.365 124.203 122.820 0.031 0.000 2.565 192 A HA 0.132 4.455 4.320 0.005 0.000 0.237 192 A C 0.344 177.963 177.584 0.057 0.000 1.053 192 A CA 0.263 52.315 52.037 0.025 0.000 0.755 192 A CB -0.449 18.609 19.000 0.098 0.000 0.980 192 A HN 0.637 nan 8.150 nan 0.000 0.506 193 I N 2.960 123.550 120.570 0.034 0.000 2.312 193 I HA 0.153 4.325 4.170 0.005 0.000 0.290 193 I C 0.460 176.675 176.117 0.163 0.000 1.008 193 I CA -0.426 60.920 61.300 0.077 0.000 1.226 193 I CB 1.301 39.330 38.000 0.047 0.000 1.371 193 I HN 0.696 nan 8.210 nan 0.000 0.468 194 N N 3.633 122.435 118.700 0.170 0.000 2.405 194 N HA 0.031 4.774 4.740 0.005 0.000 0.175 194 N C 0.110 175.779 175.510 0.265 0.000 1.051 194 N CA 0.537 53.724 53.050 0.229 0.000 0.899 194 N CB 0.304 38.893 38.487 0.170 0.000 1.000 194 N HN 0.555 nan 8.380 nan 0.000 0.451 195 E N -0.314 119.976 120.200 0.150 0.000 2.352 195 E HA 0.473 4.825 4.350 0.005 0.000 0.280 195 E C -1.782 174.839 176.600 0.035 0.000 0.930 195 E CA -0.412 56.044 56.400 0.094 0.000 0.765 195 E CB 1.409 31.141 29.700 0.053 0.000 1.219 195 E HN -0.099 nan 8.360 nan 0.000 0.434 196 L N 3.130 124.357 121.223 0.006 0.000 2.365 196 L HA 0.690 5.033 4.340 0.005 0.000 0.273 196 L C -0.458 176.386 176.870 -0.044 0.000 1.000 196 L CA -0.969 53.835 54.840 -0.060 0.000 0.819 196 L CB 1.675 43.669 42.059 -0.107 0.000 1.284 196 L HN 0.254 nan 8.230 nan 0.000 0.418 197 K N 2.695 123.056 120.400 -0.066 0.000 2.501 197 K HA 0.511 4.834 4.320 0.005 0.000 0.252 197 K C -1.406 175.260 176.600 0.110 0.000 0.934 197 K CA -0.549 55.785 56.287 0.078 0.000 0.797 197 K CB 2.706 35.306 32.500 0.167 0.000 1.270 197 K HN 0.200 nan 8.250 nan 0.000 0.431 198 F N 1.413 121.519 119.950 0.259 0.000 2.399 198 F HA 0.198 4.728 4.527 0.004 0.000 0.334 198 F C 1.421 177.266 175.800 0.074 0.000 1.097 198 F CA -0.438 57.689 58.000 0.211 0.000 1.076 198 F CB 0.723 39.782 39.000 0.098 0.000 1.162 198 F HN 0.404 nan 8.300 nan 0.000 0.495 199 H N 5.586 124.566 119.070 -0.150 0.000 3.001 199 H HA 0.005 4.564 4.556 0.005 0.000 0.334 199 H C -1.610 173.572 175.328 -0.242 0.000 1.034 199 H CA -0.845 54.715 56.048 -0.812 0.000 1.420 199 H CB 1.410 30.885 29.762 -0.478 0.000 1.405 199 H HN 0.342 nan 8.280 nan 0.000 0.593 200 P HA -0.050 nan 4.420 nan 0.000 0.225 200 P C 0.852 178.214 177.300 0.103 0.000 1.156 200 P CA 0.943 64.007 63.100 -0.058 0.000 0.787 200 P CB 0.566 32.175 31.700 -0.151 0.000 0.802 201 R N -0.994 119.671 120.500 0.275 0.000 2.316 201 R HA 0.164 4.507 4.340 0.005 0.000 0.201 201 R C 0.246 176.682 176.300 0.225 0.000 0.888 201 R CA 0.262 56.516 56.100 0.256 0.000 1.041 201 R CB 0.066 30.507 30.300 0.235 0.000 1.115 201 R HN 0.139 nan 8.270 nan 0.000 0.559 202 D N 2.005 122.557 120.400 0.253 0.000 2.454 202 D HA 0.181 4.824 4.640 0.005 0.000 0.247 202 D C -1.810 174.599 176.300 0.182 0.000 1.129 202 D CA -2.258 51.788 54.000 0.077 0.000 0.877 202 D CB 2.073 42.762 40.800 -0.185 0.000 1.082 202 D HN -0.136 nan 8.370 nan 0.000 0.537 203 P HA -0.063 nan 4.420 nan 0.000 0.228 203 P C 0.273 177.688 177.300 0.190 0.000 1.151 203 P CA 0.646 63.854 63.100 0.181 0.000 0.770 203 P CB 0.384 32.211 31.700 0.212 0.000 0.786 204 N N -0.564 118.275 118.700 0.231 0.000 2.463 204 N HA 0.066 4.809 4.740 0.005 0.000 0.181 204 N C 0.382 176.045 175.510 0.255 0.000 1.078 204 N CA 0.119 53.312 53.050 0.239 0.000 0.902 204 N CB -0.144 38.464 38.487 0.202 0.000 0.970 204 N HN 0.163 nan 8.380 nan 0.000 0.451 205 L N 1.911 123.300 121.223 0.277 0.000 2.264 205 L HA 0.363 4.706 4.340 0.005 0.000 0.287 205 L C -0.967 176.062 176.870 0.265 0.000 1.039 205 L CA -0.715 54.252 54.840 0.212 0.000 0.829 205 L CB 0.795 42.931 42.059 0.129 0.000 1.211 205 L HN 0.090 nan 8.230 nan 0.000 0.427 206 L N 4.835 126.122 121.223 0.107 0.000 2.296 206 L HA 0.525 4.868 4.340 0.005 0.000 0.286 206 L C -0.827 176.079 176.870 0.060 0.000 1.023 206 L CA -0.354 54.372 54.840 -0.190 0.000 0.812 206 L CB 1.605 43.371 42.059 -0.488 0.000 1.223 206 L HN 0.417 nan 8.230 nan 0.000 0.421 207 L N 5.099 126.343 121.223 0.035 0.000 2.282 207 L HA 0.704 5.047 4.340 0.005 0.000 0.288 207 L C -0.275 176.590 176.870 -0.008 0.000 1.033 207 L CA 0.285 55.133 54.840 0.013 0.000 0.807 207 L CB 1.444 43.398 42.059 -0.176 0.000 1.209 207 L HN 0.834 nan 8.230 nan 0.000 0.423 208 S N 4.327 120.075 115.700 0.079 0.000 2.503 208 S HA 0.830 5.303 4.470 0.005 0.000 0.301 208 S C -0.538 174.086 174.600 0.040 0.000 1.087 208 S CA -0.528 57.718 58.200 0.077 0.000 1.042 208 S CB 1.712 65.028 63.200 0.192 0.000 1.043 208 S HN 0.899 nan 8.310 nan 0.000 0.489 209 V N -0.276 119.654 119.914 0.027 0.000 2.604 209 V HA 0.925 5.048 4.120 0.005 0.000 0.305 209 V C -0.354 175.766 176.094 0.043 0.000 1.043 209 V CA -0.363 61.944 62.300 0.012 0.000 0.888 209 V CB 1.316 33.128 31.823 -0.018 0.000 0.995 209 V HN 1.050 nan 8.190 nan 0.000 0.429 210 S N 2.948 118.673 115.700 0.042 0.000 2.568 210 S HA 0.428 4.901 4.470 0.005 0.000 0.293 210 S C 0.672 175.314 174.600 0.071 0.000 1.089 210 S CA -0.397 57.840 58.200 0.063 0.000 0.945 210 S CB 2.025 65.264 63.200 0.066 0.000 1.077 210 S HN 1.088 nan 8.310 nan 0.000 0.485 211 K N 1.163 121.610 120.400 0.078 0.000 2.281 211 K HA -0.146 4.177 4.320 0.005 0.000 0.203 211 K C 0.685 177.363 176.600 0.131 0.000 1.046 211 K CA 2.057 58.397 56.287 0.089 0.000 0.938 211 K CB -0.259 32.288 32.500 0.078 0.000 0.737 211 K HN 0.734 nan 8.250 nan 0.000 0.458 212 D N -1.044 119.401 120.400 0.076 0.000 2.324 212 D HA -0.111 4.532 4.640 0.005 0.000 0.235 212 D C -0.333 175.942 176.300 -0.041 0.000 1.095 212 D CA 0.455 54.431 54.000 -0.041 0.000 0.871 212 D CB -0.517 40.274 40.800 -0.015 0.000 0.906 212 D HN 0.569 nan 8.370 nan 0.000 0.522 213 H N -2.993 116.091 119.070 0.024 0.000 3.628 213 H HA -0.119 4.440 4.556 0.005 0.000 0.173 213 H C 0.207 175.579 175.328 0.074 0.000 0.941 213 H CA 0.132 56.212 56.048 0.053 0.000 1.224 213 H CB -1.598 28.204 29.762 0.066 0.000 0.992 213 H HN 0.389 nan 8.280 nan 0.000 0.383 214 A N 1.040 123.938 122.820 0.130 0.000 2.320 214 A HA 0.682 5.005 4.320 0.005 0.000 0.334 214 A C -0.213 177.370 177.584 -0.001 0.000 1.147 214 A CA -0.628 51.434 52.037 0.041 0.000 0.820 214 A CB 1.172 20.158 19.000 -0.024 0.000 1.218 214 A HN 0.114 nan 8.150 nan 0.000 0.482 215 L N 1.039 122.224 121.223 -0.063 0.000 2.334 215 L HA 0.649 4.992 4.340 0.005 0.000 0.275 215 L C 0.503 177.349 176.870 -0.039 0.000 1.036 215 L CA 0.086 54.882 54.840 -0.074 0.000 0.807 215 L CB 1.313 43.238 42.059 -0.224 0.000 1.231 215 L HN 0.747 nan 8.230 nan 0.000 0.438 216 R N 1.820 122.288 120.500 -0.055 0.000 2.621 216 R HA 0.668 5.011 4.340 0.005 0.000 0.292 216 R C -1.538 174.630 176.300 -0.220 0.000 0.969 216 R CA -0.918 55.041 56.100 -0.236 0.000 0.887 216 R CB 2.193 32.236 30.300 -0.428 0.000 1.180 216 R HN 0.343 nan 8.270 nan 0.000 0.450 217 L N 3.059 124.128 121.223 -0.258 0.000 2.287 217 L HA 0.541 4.884 4.340 0.005 0.000 0.287 217 L C -1.649 175.019 176.870 -0.337 0.000 1.022 217 L CA -0.247 54.526 54.840 -0.111 0.000 0.814 217 L CB 0.688 42.834 42.059 0.143 0.000 1.217 217 L HN 0.532 nan 8.230 nan 0.000 0.420 218 W N 3.589 124.801 121.300 -0.148 0.000 2.627 218 W HA 0.482 5.144 4.660 0.004 0.000 0.339 218 W C -0.050 176.320 176.519 -0.249 0.000 1.058 218 W CA -0.537 56.640 57.345 -0.279 0.000 1.223 218 W CB 1.002 30.170 29.460 -0.487 0.000 1.389 218 W HN 0.451 nan 8.180 nan 0.000 0.541 219 N N 3.569 122.222 118.700 -0.078 0.000 2.501 219 N HA 0.171 4.913 4.740 0.005 0.000 0.245 219 N C 0.206 175.647 175.510 -0.115 0.000 0.974 219 N CA -0.434 52.518 53.050 -0.164 0.000 0.941 219 N CB 0.787 39.044 38.487 -0.384 0.000 1.122 219 N HN 0.614 nan 8.380 nan 0.000 0.507 220 I N 0.874 121.434 120.570 -0.016 0.000 3.684 220 I HA 0.126 4.299 4.170 0.005 0.000 0.304 220 I C 1.609 177.795 176.117 0.115 0.000 1.278 220 I CA 0.151 61.504 61.300 0.088 0.000 1.272 220 I CB 0.218 38.333 38.000 0.190 0.000 1.029 220 I HN 0.456 nan 8.210 nan 0.000 0.458 221 Q N 2.064 121.893 119.800 0.048 0.000 2.062 221 Q HA -0.113 4.230 4.340 0.005 0.000 0.196 221 Q C 1.977 177.998 176.000 0.035 0.000 0.967 221 Q CA 2.262 58.104 55.803 0.064 0.000 0.832 221 Q CB 0.088 28.899 28.738 0.122 0.000 0.899 221 Q HN 0.655 nan 8.270 nan 0.000 0.442 222 T N -2.720 111.808 114.554 -0.043 0.000 3.086 222 T HA 0.124 4.477 4.350 0.005 0.000 0.250 222 T C -0.319 174.403 174.700 0.036 0.000 1.074 222 T CA 0.269 62.358 62.100 -0.019 0.000 0.988 222 T CB 0.191 69.010 68.868 -0.081 0.000 0.988 222 T HN 0.291 nan 8.240 nan 0.000 0.530 223 D N 2.164 122.610 120.400 0.077 0.000 2.699 223 D HA -0.119 4.524 4.640 0.005 0.000 0.239 223 D C -0.172 176.220 176.300 0.152 0.000 1.136 223 D CA 1.451 55.593 54.000 0.237 0.000 0.668 223 D CB -1.947 39.009 40.800 0.260 0.000 1.060 223 D HN 0.779 nan 8.370 nan 0.000 0.429 224 T N -2.273 112.257 114.554 -0.041 0.000 2.829 224 T HA 0.528 4.880 4.350 0.005 0.000 0.280 224 T C 0.072 174.690 174.700 -0.138 0.000 0.999 224 T CA -1.143 60.835 62.100 -0.203 0.000 0.983 224 T CB 2.461 70.867 68.868 -0.771 0.000 0.968 224 T HN 0.066 nan 8.240 nan 0.000 0.446 225 L N 4.869 126.014 121.223 -0.130 0.000 2.485 225 L HA 0.276 4.618 4.340 0.005 0.000 0.279 225 L C 1.024 177.769 176.870 -0.209 0.000 1.124 225 L CA 0.111 54.690 54.840 -0.435 0.000 0.888 225 L CB -0.205 41.514 42.059 -0.566 0.000 1.217 225 L HN 0.735 nan 8.230 nan 0.000 0.464 226 V N 4.740 124.512 119.914 -0.237 0.000 2.346 226 V HA 0.247 4.370 4.120 0.005 0.000 0.244 226 V C 1.002 177.019 176.094 -0.128 0.000 1.037 226 V CA 1.189 63.466 62.300 -0.038 0.000 1.029 226 V CB -0.834 30.958 31.823 -0.051 0.000 0.663 226 V HN 0.907 nan 8.190 nan 0.000 0.454 227 A N -0.714 121.918 122.820 -0.313 0.000 2.604 227 A HA 0.769 5.091 4.320 0.005 0.000 0.295 227 A C -1.379 175.822 177.584 -0.638 0.000 1.067 227 A CA -0.503 51.230 52.037 -0.506 0.000 0.683 227 A CB 1.351 19.956 19.000 -0.658 0.000 1.281 227 A HN 0.159 nan 8.150 nan 0.000 0.407 228 I N 1.085 121.231 120.570 -0.706 0.000 2.389 228 I HA 0.419 4.592 4.170 0.005 0.000 0.288 228 I C -1.375 174.276 176.117 -0.777 0.000 0.999 228 I CA -0.175 60.771 61.300 -0.590 0.000 1.129 228 I CB 1.350 39.096 38.000 -0.422 0.000 1.288 228 I HN 0.501 nan 8.210 nan 0.000 0.444 229 F N 4.755 124.404 119.950 -0.501 0.000 2.334 229 F HA 0.765 5.295 4.527 0.005 0.000 0.367 229 F C 0.821 176.255 175.800 -0.610 0.000 1.115 229 F CA -0.451 57.075 58.000 -0.790 0.000 1.116 229 F CB 1.536 39.673 39.000 -1.437 0.000 1.230 229 F HN 0.559 nan 8.300 nan 0.000 0.484 230 G N 0.603 109.262 108.800 -0.235 0.000 2.340 230 G HA2 0.523 4.486 3.960 0.005 0.000 0.298 230 G HA3 0.523 4.486 3.960 0.005 0.000 0.298 230 G C -0.496 174.324 174.900 -0.133 0.000 1.498 230 G CA 0.092 45.157 45.100 -0.057 0.000 0.847 230 G HN 1.148 nan 8.290 nan 0.000 0.594 231 G N -1.493 107.310 108.800 0.006 0.000 2.541 231 G HA2 0.118 4.081 3.960 0.005 0.000 0.208 231 G HA3 0.118 4.081 3.960 0.005 0.000 0.208 231 G C 1.181 176.145 174.900 0.107 0.000 1.191 231 G CA 0.776 45.928 45.100 0.086 0.000 1.217 231 G HN 1.757 nan 8.290 nan 0.000 0.566 232 V N 1.115 121.109 119.914 0.134 0.000 2.231 232 V HA -0.062 4.061 4.120 0.005 0.000 0.250 232 V C 1.745 177.760 176.094 -0.131 0.000 1.058 232 V CA 2.821 65.045 62.300 -0.128 0.000 1.022 232 V CB -0.403 31.180 31.823 -0.399 0.000 0.640 232 V HN 0.612 nan 8.190 nan 0.000 0.445 233 E N -0.124 119.933 120.200 -0.239 0.000 2.989 233 E HA 0.314 4.667 4.350 0.005 0.000 0.207 233 E C 0.496 177.068 176.600 -0.047 0.000 0.989 233 E CA 0.228 56.579 56.400 -0.081 0.000 1.186 233 E CB 0.771 30.493 29.700 0.036 0.000 1.141 233 E HN 0.539 nan 8.360 nan 0.000 0.454 234 G N -0.261 108.576 108.800 0.062 0.000 2.510 234 G HA2 0.137 4.100 3.960 0.005 0.000 0.280 234 G HA3 0.137 4.100 3.960 0.005 0.000 0.280 234 G C 0.109 175.038 174.900 0.048 0.000 1.386 234 G CA -0.528 44.697 45.100 0.208 0.000 1.047 234 G HN 0.205 nan 8.290 nan 0.000 0.527 235 H N 0.089 119.282 119.070 0.205 0.000 2.972 235 H HA 0.078 4.637 4.556 0.005 0.000 0.343 235 H C 0.780 176.095 175.328 -0.022 0.000 1.054 235 H CA 0.333 56.424 56.048 0.072 0.000 1.412 235 H CB 1.064 30.866 29.762 0.068 0.000 1.385 235 H HN 0.294 nan 8.280 nan 0.000 0.600 236 R N 1.540 122.023 120.500 -0.028 0.000 2.393 236 R HA 0.109 4.451 4.340 0.005 0.000 0.244 236 R C -0.090 175.886 176.300 -0.540 0.000 0.920 236 R CA 0.063 56.065 56.100 -0.164 0.000 1.076 236 R CB 0.302 30.549 30.300 -0.089 0.000 1.119 236 R HN 0.631 nan 8.270 nan 0.000 0.524 237 D N 0.096 120.068 120.400 -0.713 0.000 2.768 237 D HA 0.100 4.743 4.640 0.005 0.000 0.327 237 D C -1.000 174.990 176.300 -0.518 0.000 1.302 237 D CA -0.607 52.907 54.000 -0.810 0.000 0.897 237 D CB 1.029 41.608 40.800 -0.368 0.000 1.420 237 D HN -0.154 nan 8.370 nan 0.000 0.494 238 E N 0.322 120.371 120.200 -0.252 0.000 2.608 238 E HA 0.120 4.473 4.350 0.005 0.000 0.259 238 E C -0.189 176.302 176.600 -0.183 0.000 0.951 238 E CA 0.264 56.602 56.400 -0.105 0.000 0.945 238 E CB 0.672 30.282 29.700 -0.150 0.000 0.916 238 E HN 0.093 nan 8.360 nan 0.000 0.477 239 V N 5.390 125.231 119.914 -0.123 0.000 2.488 239 V HA 0.005 4.128 4.120 0.005 0.000 0.277 239 V C 1.175 177.209 176.094 -0.099 0.000 1.046 239 V CA 0.055 62.219 62.300 -0.226 0.000 0.986 239 V CB 0.834 32.541 31.823 -0.194 0.000 0.989 239 V HN 0.642 nan 8.190 nan 0.000 0.475 240 L N 2.837 124.005 121.223 -0.091 0.000 2.425 240 L HA 0.294 4.637 4.340 0.005 0.000 0.215 240 L C 0.998 177.908 176.870 0.067 0.000 1.065 240 L CA 0.697 55.571 54.840 0.056 0.000 0.842 240 L CB 0.527 42.642 42.059 0.093 0.000 1.033 240 L HN 0.707 nan 8.230 nan 0.000 0.474 241 S N -1.130 114.564 115.700 -0.009 0.000 2.596 241 S HA 0.853 5.326 4.470 0.005 0.000 0.270 241 S C -1.665 172.923 174.600 -0.021 0.000 1.155 241 S CA -0.040 58.147 58.200 -0.021 0.000 0.827 241 S CB 2.066 65.230 63.200 -0.059 0.000 1.130 241 S HN 0.138 nan 8.310 nan 0.000 0.467 242 A N 1.718 124.524 122.820 -0.023 0.000 2.601 242 A HA 0.751 5.074 4.320 0.005 0.000 0.291 242 A C -2.035 175.549 177.584 -0.001 0.000 1.075 242 A CA -0.501 51.529 52.037 -0.012 0.000 0.671 242 A CB 1.763 20.724 19.000 -0.065 0.000 1.277 242 A HN 0.753 nan 8.150 nan 0.000 0.417 243 D N -0.924 119.507 120.400 0.051 0.000 2.927 243 D HA 0.545 5.188 4.640 0.005 0.000 0.219 243 D C -1.681 174.795 176.300 0.293 0.000 1.248 243 D CA -0.103 53.999 54.000 0.169 0.000 0.861 243 D CB 0.883 41.829 40.800 0.242 0.000 1.677 243 D HN 0.364 nan 8.370 nan 0.000 0.511 244 Y N 1.874 122.296 120.300 0.204 0.000 2.411 244 Y HA 0.167 4.720 4.550 0.005 0.000 0.333 244 Y C 1.276 177.135 175.900 -0.067 0.000 1.186 244 Y CA -0.191 57.945 58.100 0.060 0.000 1.381 244 Y CB 0.522 38.937 38.460 -0.075 0.000 1.273 244 Y HN 0.363 nan 8.280 nan 0.000 0.546 245 D N 1.434 121.576 120.400 -0.430 0.000 2.380 245 D HA -0.079 4.564 4.640 0.005 0.000 0.254 245 D C 1.189 177.298 176.300 -0.318 0.000 1.288 245 D CA -0.390 53.108 54.000 -0.836 0.000 1.008 245 D CB 0.478 40.485 40.800 -1.323 0.000 1.099 245 D HN 0.491 nan 8.370 nan 0.000 0.537 246 L N -0.711 120.354 121.223 -0.264 0.000 2.012 246 L HA -0.140 4.203 4.340 0.005 0.000 0.210 246 L C 1.974 178.753 176.870 -0.153 0.000 1.073 246 L CA 1.718 56.469 54.840 -0.148 0.000 0.748 246 L CB -0.704 41.289 42.059 -0.109 0.000 0.891 246 L HN 0.523 nan 8.230 nan 0.000 0.431 247 L N -0.936 120.184 121.223 -0.172 0.000 2.509 247 L HA 0.294 4.637 4.340 0.005 0.000 0.222 247 L C 1.496 178.268 176.870 -0.163 0.000 1.123 247 L CA 0.453 55.221 54.840 -0.120 0.000 0.856 247 L CB -0.802 41.208 42.059 -0.082 0.000 0.985 247 L HN 0.448 nan 8.230 nan 0.000 0.456 248 G N 0.743 109.370 108.800 -0.288 0.000 2.221 248 G HA2 -0.282 3.681 3.960 0.005 0.000 0.265 248 G HA3 -0.282 3.681 3.960 0.005 0.000 0.265 248 G C 0.617 175.512 174.900 -0.007 0.000 1.041 248 G CA 0.532 45.382 45.100 -0.417 0.000 0.807 248 G HN 0.529 nan 8.290 nan 0.000 0.502 249 E N -0.428 119.755 120.200 -0.029 0.000 2.318 249 E HA 0.081 4.434 4.350 0.005 0.000 0.193 249 E C 1.251 177.884 176.600 0.054 0.000 0.998 249 E CA 1.179 57.599 56.400 0.033 0.000 0.859 249 E CB 0.147 29.833 29.700 -0.023 0.000 0.812 249 E HN 0.822 nan 8.360 nan 0.000 0.492 250 K N 0.091 120.490 120.400 -0.002 0.000 2.556 250 K HA 0.523 4.846 4.320 0.005 0.000 0.274 250 K C -1.220 175.449 176.600 0.115 0.000 0.966 250 K CA -0.705 55.620 56.287 0.063 0.000 0.865 250 K CB 1.664 34.186 32.500 0.036 0.000 1.444 250 K HN -0.166 nan 8.250 nan 0.000 0.433 251 I N 1.548 122.253 120.570 0.224 0.000 2.465 251 I HA 0.326 4.499 4.170 0.005 0.000 0.291 251 I C -1.005 175.384 176.117 0.455 0.000 1.014 251 I CA -1.062 60.381 61.300 0.238 0.000 1.093 251 I CB 2.085 40.023 38.000 -0.103 0.000 1.267 251 I HN 0.610 nan 8.210 nan 0.000 0.431 252 M N 6.230 126.125 119.600 0.492 0.000 2.238 252 M HA 0.461 4.943 4.480 0.005 0.000 0.350 252 M C -0.247 176.185 176.300 0.221 0.000 1.138 252 M CA -0.017 55.440 55.300 0.262 0.000 1.040 252 M CB 1.322 33.825 32.600 -0.161 0.000 1.639 252 M HN 0.636 nan 8.290 nan 0.000 0.451 253 S N 3.923 119.822 115.700 0.333 0.000 2.648 253 S HA 0.976 5.449 4.470 0.005 0.000 0.305 253 S C -0.633 174.155 174.600 0.313 0.000 1.094 253 S CA -0.584 57.801 58.200 0.309 0.000 0.983 253 S CB 1.252 64.736 63.200 0.473 0.000 1.101 253 S HN 1.229 nan 8.310 nan 0.000 0.514 254 C N -1.098 118.272 119.300 0.116 0.000 3.285 254 C HA 1.043 5.506 4.460 0.005 0.000 0.325 254 C C 0.224 175.119 174.990 -0.159 0.000 1.304 254 C CA 0.161 59.230 59.018 0.085 0.000 1.319 254 C CB 0.843 28.658 27.740 0.124 0.000 1.640 254 C HN 1.541 nan 8.230 nan 0.000 0.477 255 G N 0.323 109.064 108.800 -0.098 0.000 2.650 255 G HA2 0.481 4.444 3.960 0.005 0.000 0.310 255 G HA3 0.481 4.444 3.960 0.005 0.000 0.310 255 G C -0.156 174.667 174.900 -0.129 0.000 1.270 255 G CA -0.442 44.540 45.100 -0.197 0.000 0.810 255 G HN 0.798 nan 8.290 nan 0.000 0.493 256 M N 0.739 120.158 119.600 -0.302 0.000 2.476 256 M HA 0.030 4.513 4.480 0.005 0.000 0.262 256 M C 1.758 178.041 176.300 -0.028 0.000 1.079 256 M CA 1.351 56.367 55.300 -0.473 0.000 1.104 256 M CB -0.148 31.910 32.600 -0.902 0.000 1.409 256 M HN 0.633 nan 8.290 nan 0.000 0.467 257 D N -1.146 119.245 120.400 -0.015 0.000 2.371 257 D HA -0.150 4.493 4.640 0.005 0.000 0.234 257 D C 0.265 176.631 176.300 0.111 0.000 1.049 257 D CA 0.547 54.551 54.000 0.007 0.000 0.907 257 D CB -0.966 39.820 40.800 -0.022 0.000 0.891 257 D HN 0.586 nan 8.370 nan 0.000 0.531 258 H N -1.921 117.176 119.070 0.045 0.000 3.631 258 H HA -0.199 4.360 4.556 0.006 0.000 0.202 258 H C 0.030 175.390 175.328 0.054 0.000 1.029 258 H CA 0.579 56.663 56.048 0.059 0.000 1.208 258 H CB -1.907 27.876 29.762 0.035 0.000 1.124 258 H HN 0.410 nan 8.280 nan 0.000 0.329 259 S N 0.784 116.597 115.700 0.188 0.000 2.617 259 S HA 0.648 5.120 4.470 0.005 0.000 0.283 259 S C -0.148 174.584 174.600 0.220 0.000 1.189 259 S CA -0.968 57.308 58.200 0.126 0.000 1.036 259 S CB 2.350 65.563 63.200 0.022 0.000 1.014 259 S HN 0.261 nan 8.310 nan 0.000 0.522 260 L N 2.422 123.734 121.223 0.149 0.000 2.313 260 L HA 0.594 4.937 4.340 0.005 0.000 0.283 260 L C -0.063 176.907 176.870 0.167 0.000 1.013 260 L CA -0.268 54.722 54.840 0.251 0.000 0.816 260 L CB 1.662 43.934 42.059 0.356 0.000 1.236 260 L HN 0.720 nan 8.230 nan 0.000 0.419 261 K N 3.382 123.886 120.400 0.174 0.000 2.427 261 K HA 0.576 4.899 4.320 0.005 0.000 0.252 261 K C -1.457 175.111 176.600 -0.054 0.000 0.931 261 K CA -0.948 55.295 56.287 -0.075 0.000 0.793 261 K CB 2.829 35.106 32.500 -0.371 0.000 1.211 261 K HN 0.226 nan 8.250 nan 0.000 0.426 262 L N 2.752 123.911 121.223 -0.106 0.000 2.312 262 L HA 0.483 4.825 4.340 0.005 0.000 0.281 262 L C -1.767 174.951 176.870 -0.252 0.000 1.070 262 L CA 0.022 54.882 54.840 0.033 0.000 0.805 262 L CB 0.351 42.555 42.059 0.241 0.000 1.174 262 L HN 0.544 nan 8.230 nan 0.000 0.434 263 W N 5.266 126.638 121.300 0.120 0.000 2.587 263 W HA 0.562 5.224 4.660 0.004 0.000 0.324 263 W C -0.318 176.246 176.519 0.075 0.000 1.008 263 W CA -0.671 56.717 57.345 0.071 0.000 1.265 263 W CB 0.864 30.237 29.460 -0.146 0.000 1.328 263 W HN 0.317 nan 8.180 nan 0.000 0.432 264 R N 3.536 124.225 120.500 0.315 0.000 2.389 264 R HA 0.341 4.684 4.340 0.005 0.000 0.295 264 R C 1.017 177.477 176.300 0.267 0.000 1.075 264 R CA -0.287 55.954 56.100 0.235 0.000 1.005 264 R CB 0.874 31.282 30.300 0.181 0.000 0.987 264 R HN 0.740 nan 8.270 nan 0.000 0.452 265 I N -0.490 120.217 120.570 0.228 0.000 4.081 265 I HA 0.136 4.309 4.170 0.005 0.000 0.333 265 I C 0.488 176.728 176.117 0.206 0.000 1.413 265 I CA -0.393 61.062 61.300 0.258 0.000 1.110 265 I CB 0.190 38.368 38.000 0.295 0.000 1.082 265 I HN 0.424 nan 8.210 nan 0.000 0.402 266 N N 1.594 120.392 118.700 0.163 0.000 2.251 266 N HA 0.026 4.769 4.740 0.005 0.000 0.217 266 N C 0.352 175.930 175.510 0.114 0.000 1.124 266 N CA 0.101 53.227 53.050 0.127 0.000 0.843 266 N CB -0.279 38.265 38.487 0.094 0.000 1.024 266 N HN 0.461 nan 8.380 nan 0.000 0.501 267 S N 0.278 116.058 115.700 0.132 0.000 2.576 267 S HA 0.128 4.601 4.470 0.005 0.000 0.272 267 S C 1.114 175.774 174.600 0.100 0.000 1.352 267 S CA -0.436 57.833 58.200 0.115 0.000 1.021 267 S CB 1.344 64.625 63.200 0.135 0.000 0.887 267 S HN 0.196 nan 8.310 nan 0.000 0.542 268 K N 0.947 121.396 120.400 0.081 0.000 2.063 268 K HA -0.179 4.143 4.320 0.005 0.000 0.208 268 K C 2.439 179.084 176.600 0.074 0.000 1.048 268 K CA 1.620 57.949 56.287 0.070 0.000 0.928 268 K CB -0.261 32.272 32.500 0.056 0.000 0.713 268 K HN 0.669 nan 8.250 nan 0.000 0.442 269 R N 0.676 121.222 120.500 0.077 0.000 2.082 269 R HA -0.157 4.185 4.340 0.005 0.000 0.234 269 R C 2.242 178.591 176.300 0.081 0.000 1.136 269 R CA 1.838 57.980 56.100 0.070 0.000 0.935 269 R CB -0.091 30.253 30.300 0.072 0.000 0.842 269 R HN 0.097 nan 8.270 nan 0.000 0.430 270 M N 0.195 119.862 119.600 0.112 0.000 2.117 270 M HA -0.153 4.330 4.480 0.005 0.000 0.262 270 M C 2.335 178.714 176.300 0.131 0.000 1.065 270 M CA 1.697 57.078 55.300 0.135 0.000 1.114 270 M CB -0.722 31.999 32.600 0.201 0.000 1.361 270 M HN 0.308 nan 8.290 nan 0.000 0.408 271 M N -0.512 119.160 119.600 0.121 0.000 2.159 271 M HA -0.222 4.261 4.480 0.005 0.000 0.263 271 M C 1.814 178.179 176.300 0.108 0.000 1.063 271 M CA 1.583 56.950 55.300 0.112 0.000 1.110 271 M CB -0.714 31.943 32.600 0.095 0.000 1.374 271 M HN 0.296 nan 8.290 nan 0.000 0.411 272 N N 0.698 119.455 118.700 0.095 0.000 2.188 272 N HA -0.065 4.678 4.740 0.005 0.000 0.184 272 N C 1.569 177.146 175.510 0.111 0.000 1.018 272 N CA 1.634 54.739 53.050 0.091 0.000 0.858 272 N CB -0.023 38.505 38.487 0.068 0.000 0.989 272 N HN 0.275 nan 8.380 nan 0.000 0.426 273 A N 0.271 123.155 122.820 0.107 0.000 1.930 273 A HA -0.004 4.318 4.320 0.005 0.000 0.217 273 A C 2.234 179.931 177.584 0.189 0.000 1.175 273 A CA 0.942 53.059 52.037 0.133 0.000 0.627 273 A CB -0.679 18.368 19.000 0.078 0.000 0.815 273 A HN 0.381 nan 8.150 nan 0.000 0.443 274 I N -0.347 120.312 120.570 0.149 0.000 2.179 274 I HA -0.266 3.907 4.170 0.005 0.000 0.242 274 I C 2.507 178.750 176.117 0.211 0.000 1.088 274 I CA 1.859 63.243 61.300 0.141 0.000 1.357 274 I CB -0.192 37.898 38.000 0.150 0.000 1.051 274 I HN 0.364 nan 8.210 nan 0.000 0.409 275 K N 0.838 121.366 120.400 0.213 0.000 2.063 275 K HA -0.221 4.102 4.320 0.005 0.000 0.208 275 K C 2.021 178.762 176.600 0.234 0.000 1.048 275 K CA 1.481 57.905 56.287 0.227 0.000 0.928 275 K CB 0.017 32.605 32.500 0.146 0.000 0.713 275 K HN 0.204 nan 8.250 nan 0.000 0.442 276 E N 0.625 120.963 120.200 0.230 0.000 2.110 276 E HA -0.153 4.199 4.350 0.005 0.000 0.193 276 E C 2.100 178.897 176.600 0.328 0.000 0.988 276 E CA 1.473 58.057 56.400 0.306 0.000 0.804 276 E CB -0.252 29.639 29.700 0.317 0.000 0.745 276 E HN 0.492 nan 8.360 nan 0.000 0.458 277 S N 0.051 115.819 115.700 0.113 0.000 2.383 277 S HA -0.196 4.277 4.470 0.005 0.000 0.229 277 S C 2.083 176.498 174.600 -0.309 0.000 1.030 277 S CA 0.948 58.852 58.200 -0.493 0.000 1.002 277 S CB -0.713 62.151 63.200 -0.560 0.000 0.829 277 S HN 0.300 nan 8.310 nan 0.000 0.467 278 Y N 1.755 122.041 120.300 -0.024 0.000 2.373 278 Y HA 0.044 4.597 4.550 0.005 0.000 0.293 278 Y C 1.841 177.764 175.900 0.038 0.000 1.129 278 Y CA 0.972 59.075 58.100 0.005 0.000 1.226 278 Y CB -0.037 38.430 38.460 0.012 0.000 1.000 278 Y HN 0.286 nan 8.280 nan 0.000 0.549 279 D N -1.378 119.154 120.400 0.220 0.000 2.340 279 D HA -0.082 4.561 4.640 0.005 0.000 0.220 279 D C -0.553 175.851 176.300 0.174 0.000 1.039 279 D CA 0.396 54.503 54.000 0.177 0.000 0.866 279 D CB -0.249 40.656 40.800 0.175 0.000 0.913 279 D HN 0.212 nan 8.370 nan 0.000 0.523 280 Y N 1.790 122.114 120.300 0.040 0.000 2.383 280 Y HA 0.326 4.879 4.550 0.005 0.000 0.344 280 Y C -0.435 175.472 175.900 0.011 0.000 0.986 280 Y CA -0.807 57.319 58.100 0.044 0.000 1.175 280 Y CB 0.412 38.868 38.460 -0.008 0.000 1.152 280 Y HN -0.293 nan 8.280 nan 0.000 0.511 281 N N 8.806 127.170 118.700 -0.561 0.000 2.540 281 N HA 0.322 5.065 4.740 0.005 0.000 0.275 281 N C -2.344 172.795 175.510 -0.618 0.000 1.053 281 N CA -2.486 50.295 53.050 -0.449 0.000 0.876 281 N CB 1.984 40.359 38.487 -0.187 0.000 1.284 281 N HN 0.334 nan 8.380 nan 0.000 0.518 282 P HA -0.096 nan 4.420 nan 0.000 0.221 282 P C 0.236 177.439 177.300 -0.162 0.000 1.145 282 P CA 1.170 64.057 63.100 -0.356 0.000 0.795 282 P CB 0.419 32.095 31.700 -0.040 0.000 0.775 283 N N -0.110 118.509 118.700 -0.135 0.000 2.396 283 N HA -0.070 4.673 4.740 0.005 0.000 0.180 283 N C 1.232 176.698 175.510 -0.072 0.000 1.028 283 N CA 0.537 53.542 53.050 -0.075 0.000 0.893 283 N CB -0.068 38.387 38.487 -0.054 0.000 0.967 283 N HN 0.062 nan 8.380 nan 0.000 0.440 284 K N -0.037 120.300 120.400 -0.106 0.000 2.358 284 K HA 0.209 4.532 4.320 0.005 0.000 0.197 284 K C 0.213 176.776 176.600 -0.062 0.000 1.025 284 K CA 0.219 56.462 56.287 -0.074 0.000 1.104 284 K CB 0.936 33.392 32.500 -0.074 0.000 0.855 284 K HN -0.003 nan 8.250 nan 0.000 0.531 285 T N -0.851 113.659 114.554 -0.073 0.000 2.843 285 T HA 0.333 4.686 4.350 0.005 0.000 0.302 285 T C -0.232 174.475 174.700 0.013 0.000 1.232 285 T CA -0.573 61.513 62.100 -0.023 0.000 1.009 285 T CB 1.111 69.971 68.868 -0.012 0.000 1.254 285 T HN 0.016 nan 8.240 nan 0.000 0.504 286 N N -0.071 118.655 118.700 0.044 0.000 2.356 286 N HA 0.157 4.900 4.740 0.005 0.000 0.178 286 N C 0.626 176.191 175.510 0.092 0.000 1.075 286 N CA -0.267 52.817 53.050 0.056 0.000 0.889 286 N CB 0.246 38.757 38.487 0.040 0.000 0.999 286 N HN 0.492 nan 8.380 nan 0.000 0.464 287 R N 2.023 122.600 120.500 0.129 0.000 2.582 287 R HA 0.307 4.650 4.340 0.005 0.000 0.271 287 R C -2.529 173.918 176.300 0.246 0.000 1.078 287 R CA -1.344 54.848 56.100 0.152 0.000 1.127 287 R CB -0.359 30.025 30.300 0.140 0.000 1.038 287 R HN -0.101 nan 8.270 nan 0.000 0.500 288 P HA 0.058 nan 4.420 nan 0.000 0.276 288 P C -1.070 176.190 177.300 -0.066 0.000 1.252 288 P CA -0.451 62.708 63.100 0.099 0.000 0.802 288 P CB 0.429 32.145 31.700 0.026 0.000 1.035 289 F N 1.293 120.948 119.950 -0.492 0.000 2.438 289 F HA 0.359 4.889 4.527 0.005 0.000 0.356 289 F C 0.071 175.674 175.800 -0.330 0.000 1.099 289 F CA -0.591 56.995 58.000 -0.690 0.000 1.185 289 F CB 0.072 38.433 39.000 -1.065 0.000 1.115 289 F HN 0.078 nan 8.300 nan 0.000 0.526 290 I N 5.522 125.473 120.570 -1.032 0.000 2.325 290 I HA 0.170 4.343 4.170 0.005 0.000 0.291 290 I C 0.112 175.790 176.117 -0.732 0.000 1.019 290 I CA -0.010 60.904 61.300 -0.644 0.000 1.302 290 I CB 0.937 38.685 38.000 -0.421 0.000 1.401 290 I HN 0.524 nan 8.210 nan 0.000 0.485 291 S N 5.557 121.029 115.700 -0.381 0.000 2.592 291 S HA 0.235 4.708 4.470 0.005 0.000 0.271 291 S C -0.135 174.307 174.600 -0.264 0.000 1.326 291 S CA -0.888 57.151 58.200 -0.269 0.000 1.024 291 S CB 0.683 63.739 63.200 -0.239 0.000 0.921 291 S HN 0.414 nan 8.310 nan 0.000 0.527 292 Q N 1.693 121.344 119.800 -0.248 0.000 2.304 292 Q HA 0.292 4.635 4.340 0.005 0.000 0.260 292 Q C -0.787 175.026 176.000 -0.310 0.000 0.965 292 Q CA -0.054 55.606 55.803 -0.238 0.000 0.898 292 Q CB 0.492 29.101 28.738 -0.215 0.000 1.196 292 Q HN 0.306 nan 8.270 nan 0.000 0.402 293 K N 2.517 122.778 120.400 -0.231 0.000 2.292 293 K HA 0.371 4.694 4.320 0.005 0.000 0.270 293 K C -0.461 175.986 176.600 -0.255 0.000 1.062 293 K CA -0.189 55.918 56.287 -0.300 0.000 0.916 293 K CB 0.750 33.131 32.500 -0.199 0.000 1.166 293 K HN 0.405 nan 8.250 nan 0.000 0.458 294 I N 4.534 124.878 120.570 -0.377 0.000 2.291 294 I HA 0.124 4.296 4.170 0.005 0.000 0.290 294 I C 0.869 176.948 176.117 -0.063 0.000 1.050 294 I CA -0.180 61.047 61.300 -0.123 0.000 1.245 294 I CB 0.664 38.583 38.000 -0.134 0.000 1.405 294 I HN 0.670 nan 8.210 nan 0.000 0.478 295 H N 5.043 124.111 119.070 -0.005 0.000 2.563 295 H HA 0.210 4.769 4.556 0.005 0.000 0.264 295 H C -0.569 174.419 175.328 -0.567 0.000 0.957 295 H CA 0.635 56.486 56.048 -0.327 0.000 1.173 295 H CB 0.668 30.051 29.762 -0.632 0.000 1.420 295 H HN 0.306 nan 8.280 nan 0.000 0.551 296 F N 2.360 122.523 119.950 0.356 0.000 2.553 296 F HA 0.321 4.851 4.527 0.005 0.000 0.335 296 F C -2.138 173.685 175.800 0.039 0.000 1.148 296 F CA -2.650 55.445 58.000 0.158 0.000 0.963 296 F CB 1.639 40.703 39.000 0.107 0.000 1.217 296 F HN -0.109 nan 8.300 nan 0.000 0.441 297 P HA 0.119 nan 4.420 nan 0.000 0.274 297 P C -0.148 177.026 177.300 -0.210 0.000 1.237 297 P CA -0.170 62.504 63.100 -0.710 0.000 0.793 297 P CB 1.496 32.443 31.700 -1.256 0.000 0.977 298 D N -0.267 120.055 120.400 -0.129 0.000 2.340 298 D HA 0.130 4.772 4.640 0.005 0.000 0.220 298 D C 0.021 176.405 176.300 0.140 0.000 1.039 298 D CA 0.862 54.892 54.000 0.051 0.000 0.866 298 D CB 0.047 40.916 40.800 0.115 0.000 0.913 298 D HN 0.303 nan 8.370 nan 0.000 0.523 299 F N -0.002 119.880 119.950 -0.114 0.000 2.740 299 F HA 0.267 4.796 4.527 0.004 0.000 0.312 299 F C -1.925 173.802 175.800 -0.121 0.000 1.121 299 F CA -0.758 57.205 58.000 -0.062 0.000 0.977 299 F CB 1.265 40.276 39.000 0.018 0.000 1.265 299 F HN -0.348 nan 8.300 nan 0.000 0.443 300 S N 2.919 117.951 115.700 -1.113 0.000 2.536 300 S HA 0.765 5.238 4.470 0.005 0.000 0.271 300 S C -1.564 172.445 174.600 -0.984 0.000 1.134 300 S CA -0.091 57.632 58.200 -0.796 0.000 0.897 300 S CB 1.920 64.839 63.200 -0.468 0.000 1.094 300 S HN 1.057 nan 8.310 nan 0.000 0.473 301 T N 2.250 116.490 114.554 -0.523 0.000 2.916 301 T HA 0.545 4.898 4.350 0.005 0.000 0.305 301 T C -0.433 174.139 174.700 -0.215 0.000 1.119 301 T CA -0.556 61.327 62.100 -0.361 0.000 1.008 301 T CB 1.265 69.972 68.868 -0.269 0.000 1.129 301 T HN 0.652 nan 8.240 nan 0.000 0.480 302 R N 1.949 122.343 120.500 -0.176 0.000 2.577 302 R HA 0.239 4.582 4.340 0.005 0.000 0.344 302 R C -0.264 175.966 176.300 -0.118 0.000 1.037 302 R CA -0.205 55.834 56.100 -0.101 0.000 1.102 302 R CB 0.420 30.682 30.300 -0.063 0.000 1.313 302 R HN 0.437 nan 8.270 nan 0.000 0.561 303 D N 0.200 120.481 120.400 -0.199 0.000 2.368 303 D HA 0.117 4.760 4.640 0.005 0.000 0.218 303 D C 1.198 177.315 176.300 -0.305 0.000 1.112 303 D CA 0.256 54.135 54.000 -0.202 0.000 0.834 303 D CB 0.608 41.302 40.800 -0.176 0.000 0.953 303 D HN 0.108 nan 8.370 nan 0.000 0.505 304 I N -0.546 119.772 120.570 -0.420 0.000 2.900 304 I HA 0.060 4.233 4.170 0.005 0.000 0.251 304 I C 0.512 176.247 176.117 -0.636 0.000 1.102 304 I CA 0.710 61.607 61.300 -0.672 0.000 1.457 304 I CB -0.498 36.868 38.000 -1.057 0.000 1.285 304 I HN -0.058 nan 8.210 nan 0.000 0.459 305 H N 0.273 119.238 119.070 -0.176 0.000 2.676 305 H HA 0.503 5.061 4.556 0.004 0.000 0.352 305 H C 0.259 175.517 175.328 -0.117 0.000 1.193 305 H CA -0.687 55.282 56.048 -0.131 0.000 1.243 305 H CB 1.327 31.024 29.762 -0.108 0.000 1.751 305 H HN -0.181 nan 8.280 nan 0.000 0.567 306 R N 0.800 121.289 120.500 -0.018 0.000 2.546 306 R HA 0.333 4.676 4.340 0.005 0.000 0.320 306 R C -0.267 175.834 176.300 -0.331 0.000 1.021 306 R CA -0.142 55.916 56.100 -0.070 0.000 1.088 306 R CB -0.545 29.730 30.300 -0.041 0.000 1.278 306 R HN 0.543 nan 8.270 nan 0.000 0.557 307 N N -0.575 117.777 118.700 -0.581 0.000 3.364 307 N HA 0.129 4.872 4.740 0.005 0.000 0.294 307 N C -1.147 173.995 175.510 -0.614 0.000 1.562 307 N CA -0.612 51.904 53.050 -0.890 0.000 0.862 307 N CB 0.806 39.022 38.487 -0.452 0.000 1.691 307 N HN -0.246 nan 8.380 nan 0.000 0.572 308 Y N 0.576 120.615 120.300 -0.435 0.000 2.969 308 Y HA -0.018 4.535 4.550 0.005 0.000 0.339 308 Y C 0.520 176.311 175.900 -0.183 0.000 1.272 308 Y CA -0.056 57.907 58.100 -0.228 0.000 1.577 308 Y CB -0.274 38.026 38.460 -0.266 0.000 1.234 308 Y HN 0.006 nan 8.280 nan 0.000 0.590 309 V N 5.158 125.095 119.914 0.037 0.000 2.333 309 V HA 0.137 4.260 4.120 0.005 0.000 0.274 309 V C 0.474 176.570 176.094 0.004 0.000 1.028 309 V CA -0.689 61.577 62.300 -0.057 0.000 0.851 309 V CB 1.301 33.125 31.823 0.001 0.000 1.000 309 V HN 0.801 nan 8.190 nan 0.000 0.456 310 D N 1.826 122.242 120.400 0.027 0.000 2.398 310 D HA 0.123 4.766 4.640 0.005 0.000 0.210 310 D C 0.062 176.343 176.300 -0.032 0.000 1.094 310 D CA -0.071 53.980 54.000 0.086 0.000 0.839 310 D CB 0.725 41.675 40.800 0.250 0.000 0.963 310 D HN 0.412 nan 8.370 nan 0.000 0.506 311 C N 0.296 119.551 119.300 -0.075 0.000 3.113 311 C HA 0.682 5.144 4.460 0.005 0.000 0.376 311 C C -1.581 173.325 174.990 -0.140 0.000 1.077 311 C CA -0.587 58.277 59.018 -0.256 0.000 1.253 311 C CB 0.838 28.233 27.740 -0.575 0.000 1.637 311 C HN 0.106 nan 8.230 nan 0.000 0.535 312 V N 5.371 125.195 119.914 -0.151 0.000 2.971 312 V HA 0.951 5.074 4.120 0.005 0.000 0.309 312 V C -1.087 175.035 176.094 0.046 0.000 1.130 312 V CA -0.326 62.009 62.300 0.059 0.000 0.964 312 V CB 2.210 34.068 31.823 0.058 0.000 1.029 312 V HN 1.056 nan 8.190 nan 0.000 0.427 313 R N 3.568 124.158 120.500 0.150 0.000 2.604 313 R HA 0.521 4.863 4.340 0.005 0.000 0.270 313 R C -2.163 174.137 176.300 -0.000 0.000 1.052 313 R CA -0.423 55.777 56.100 0.166 0.000 0.902 313 R CB 1.430 31.968 30.300 0.397 0.000 1.233 313 R HN 0.716 nan 8.270 nan 0.000 0.455 314 W N 4.299 125.640 121.300 0.068 0.000 2.218 314 W HA 0.355 5.018 4.660 0.005 0.000 0.326 314 W C -0.264 176.267 176.519 0.020 0.000 1.276 314 W CA -0.273 57.074 57.345 0.003 0.000 1.210 314 W CB 0.745 30.205 29.460 0.000 0.000 1.143 314 W HN 0.306 nan 8.180 nan 0.000 0.563 315 L N 4.817 126.172 121.223 0.220 0.000 2.408 315 L HA 0.577 4.920 4.340 0.005 0.000 0.257 315 L C 0.618 177.576 176.870 0.146 0.000 1.053 315 L CA 0.588 55.520 54.840 0.153 0.000 0.922 315 L CB 0.089 42.198 42.059 0.083 0.000 1.261 315 L HN 0.768 nan 8.230 nan 0.000 0.458 316 G N 3.193 112.083 108.800 0.149 0.000 2.565 316 G HA2 -0.365 3.598 3.960 0.005 0.000 0.295 316 G HA3 -0.365 3.598 3.960 0.005 0.000 0.295 316 G C 0.528 175.516 174.900 0.147 0.000 1.165 316 G CA 0.511 45.670 45.100 0.098 0.000 0.977 316 G HN 0.478 nan 8.290 nan 0.000 0.546 317 D N 1.131 121.600 120.400 0.114 0.000 2.339 317 D HA 0.274 4.916 4.640 0.005 0.000 0.217 317 D C 1.430 177.828 176.300 0.162 0.000 1.050 317 D CA 0.256 54.352 54.000 0.160 0.000 0.856 317 D CB 0.140 40.972 40.800 0.055 0.000 0.922 317 D HN 0.395 nan 8.370 nan 0.000 0.518 318 L N 0.551 121.812 121.223 0.063 0.000 2.431 318 L HA 0.346 4.689 4.340 0.005 0.000 0.260 318 L C 0.193 176.884 176.870 -0.298 0.000 1.098 318 L CA -0.733 54.022 54.840 -0.142 0.000 0.800 318 L CB 1.278 43.271 42.059 -0.109 0.000 1.210 318 L HN -0.230 nan 8.230 nan 0.000 0.465 319 I N 2.112 122.282 120.570 -0.666 0.000 2.474 319 I HA 0.404 4.577 4.170 0.005 0.000 0.294 319 I C -0.309 175.517 176.117 -0.485 0.000 1.005 319 I CA -0.415 60.387 61.300 -0.831 0.000 1.113 319 I CB 1.828 38.868 38.000 -1.600 0.000 1.289 319 I HN 0.384 nan 8.210 nan 0.000 0.436 320 L N 5.627 126.731 121.223 -0.197 0.000 2.296 320 L HA 0.565 4.908 4.340 0.005 0.000 0.286 320 L C 0.127 177.143 176.870 0.244 0.000 1.023 320 L CA -0.217 54.600 54.840 -0.039 0.000 0.812 320 L CB 1.645 43.630 42.059 -0.125 0.000 1.223 320 L HN 0.744 nan 8.230 nan 0.000 0.421 321 S N 2.130 118.042 115.700 0.353 0.000 2.588 321 S HA 0.819 5.292 4.470 0.005 0.000 0.275 321 S C -1.112 173.770 174.600 0.470 0.000 1.130 321 S CA -1.014 57.498 58.200 0.521 0.000 0.855 321 S CB 2.573 66.143 63.200 0.616 0.000 1.116 321 S HN 0.652 nan 8.310 nan 0.000 0.472 322 K N -0.421 120.151 120.400 0.286 0.000 2.482 322 K HA 0.822 5.145 4.320 0.005 0.000 0.257 322 K C -0.465 175.905 176.600 -0.383 0.000 0.969 322 K CA -0.700 55.617 56.287 0.050 0.000 0.842 322 K CB 1.942 34.638 32.500 0.327 0.000 1.359 322 K HN 0.553 nan 8.250 nan 0.000 0.441 323 S N -0.453 115.017 115.700 -0.383 0.000 2.786 323 S HA 0.343 4.816 4.470 0.005 0.000 0.302 323 S C 0.273 174.875 174.600 0.003 0.000 1.080 323 S CA -0.533 57.533 58.200 -0.224 0.000 0.925 323 S CB 0.565 63.602 63.200 -0.271 0.000 1.325 323 S HN 0.873 nan 8.310 nan 0.000 0.576 324 C N 0.629 119.935 119.300 0.011 0.000 2.396 324 C HA 0.564 5.026 4.460 0.005 0.000 0.334 324 C C 0.681 175.681 174.990 0.016 0.000 1.313 324 C CA -0.552 58.501 59.018 0.059 0.000 1.719 324 C CB -2.246 25.530 27.740 0.060 0.000 1.893 324 C HN 0.742 nan 8.230 nan 0.000 0.589 325 E N 1.109 121.304 120.200 -0.009 0.000 2.496 325 E HA 0.106 4.458 4.350 0.005 0.000 0.202 325 E C -0.288 176.240 176.600 -0.119 0.000 1.021 325 E CA -0.393 55.979 56.400 -0.046 0.000 1.015 325 E CB -0.130 29.547 29.700 -0.038 0.000 1.102 325 E HN 0.497 nan 8.360 nan 0.000 0.452 326 N N 0.917 119.521 118.700 -0.161 0.000 2.727 326 N HA -0.199 4.544 4.740 0.005 0.000 0.251 326 N C -1.152 173.753 175.510 -1.008 0.000 1.040 326 N CA 1.182 53.896 53.050 -0.560 0.000 0.712 326 N CB -1.062 37.224 38.487 -0.335 0.000 0.912 326 N HN 0.341 nan 8.380 nan 0.000 0.545 327 A N 0.079 122.518 122.820 -0.634 0.000 2.513 327 A HA 0.666 4.989 4.320 0.005 0.000 0.296 327 A C -0.305 177.332 177.584 0.088 0.000 1.052 327 A CA -0.650 51.210 52.037 -0.296 0.000 0.714 327 A CB 1.240 20.146 19.000 -0.156 0.000 1.279 327 A HN 0.170 nan 8.150 nan 0.000 0.397 328 I N 2.498 123.144 120.570 0.126 0.000 2.325 328 I HA 0.333 4.506 4.170 0.005 0.000 0.291 328 I C -0.315 175.689 176.117 -0.189 0.000 1.019 328 I CA -0.670 60.621 61.300 -0.015 0.000 1.302 328 I CB 1.563 39.426 38.000 -0.229 0.000 1.401 328 I HN 0.350 nan 8.210 nan 0.000 0.485 329 V N 6.168 126.063 119.914 -0.032 0.000 2.432 329 V HA 0.139 4.262 4.120 0.005 0.000 0.275 329 V C 0.023 176.073 176.094 -0.074 0.000 1.043 329 V CA -0.563 61.672 62.300 -0.110 0.000 0.925 329 V CB 1.509 33.273 31.823 -0.099 0.000 0.985 329 V HN 0.837 nan 8.190 nan 0.000 0.466 330 C N 8.753 127.905 119.300 -0.248 0.000 2.285 330 C HA 0.773 5.236 4.460 0.005 0.000 0.335 330 C C -0.402 174.592 174.990 0.008 0.000 1.267 330 C CA -0.616 58.292 59.018 -0.183 0.000 1.762 330 C CB -0.882 26.665 27.740 -0.323 0.000 2.365 330 C HN 0.989 nan 8.230 nan 0.000 0.527 331 W N 5.310 126.516 121.300 -0.156 0.000 3.042 331 W HA 0.659 5.321 4.660 0.004 0.000 0.342 331 W C -1.915 174.537 176.519 -0.113 0.000 1.240 331 W CA -0.987 56.280 57.345 -0.129 0.000 1.166 331 W CB 0.899 30.280 29.460 -0.132 0.000 1.469 331 W HN 0.724 nan 8.180 nan 0.000 0.579 332 K N 0.533 120.989 120.400 0.094 0.000 2.469 332 K HA 0.625 4.947 4.320 0.005 0.000 0.254 332 K C -3.061 173.605 176.600 0.111 0.000 0.939 332 K CA -1.932 54.275 56.287 -0.135 0.000 0.812 332 K CB 2.565 34.996 32.500 -0.116 0.000 1.301 332 K HN -0.110 nan 8.250 nan 0.000 0.433 333 P HA 0.089 nan 4.420 nan 0.000 0.267 333 P C 0.318 177.529 177.300 -0.148 0.000 1.200 333 P CA 1.163 64.049 63.100 -0.357 0.000 0.772 333 P CB 0.620 31.637 31.700 -1.138 0.000 0.855 334 G N 1.351 110.141 108.800 -0.016 0.000 2.693 334 G HA2 -0.207 3.756 3.960 0.005 0.000 0.226 334 G HA3 -0.207 3.756 3.960 0.005 0.000 0.226 334 G C -0.734 174.188 174.900 0.038 0.000 1.354 334 G CA -0.584 44.533 45.100 0.029 0.000 0.873 334 G HN 0.575 nan 8.290 nan 0.000 0.562 335 K N -0.840 119.576 120.400 0.026 0.000 2.109 335 K HA 0.500 4.823 4.320 0.005 0.000 0.243 335 K C 1.674 178.281 176.600 0.012 0.000 1.006 335 K CA -0.356 55.943 56.287 0.021 0.000 0.917 335 K CB 0.983 33.494 32.500 0.018 0.000 1.081 335 K HN 0.484 nan 8.250 nan 0.000 0.468 336 M N 1.816 121.422 119.600 0.010 0.000 2.195 336 M HA -0.191 4.292 4.480 0.005 0.000 0.260 336 M C 1.444 177.746 176.300 0.004 0.000 1.066 336 M CA 1.834 57.138 55.300 0.006 0.000 1.089 336 M CB -0.070 32.532 32.600 0.003 0.000 1.377 336 M HN 0.606 nan 8.290 nan 0.000 0.411 337 E N -1.393 118.809 120.200 0.004 0.000 2.481 337 E HA 0.069 4.422 4.350 0.005 0.000 0.198 337 E C -0.702 175.899 176.600 0.002 0.000 1.027 337 E CA -0.004 56.399 56.400 0.004 0.000 0.900 337 E CB -0.517 29.186 29.700 0.005 0.000 0.993 337 E HN 0.341 nan 8.360 nan 0.000 0.482 338 D N 2.558 122.958 120.400 -0.000 0.000 2.348 338 D HA 0.107 4.750 4.640 0.005 0.000 0.253 338 D C -0.535 175.759 176.300 -0.010 0.000 1.161 338 D CA 0.005 54.003 54.000 -0.004 0.000 0.876 338 D CB 0.911 41.708 40.800 -0.005 0.000 1.160 338 D HN 0.067 nan 8.370 nan 0.000 0.459 339 D N 1.452 121.849 120.400 -0.006 0.000 2.425 339 D HA -0.040 4.603 4.640 0.005 0.000 0.247 339 D C 1.274 177.566 176.300 -0.014 0.000 1.147 339 D CA -0.396 53.600 54.000 -0.007 0.000 0.879 339 D CB 0.722 41.520 40.800 -0.002 0.000 1.179 339 D HN 0.197 nan 8.370 nan 0.000 0.456 340 I N 2.954 123.515 120.570 -0.015 0.000 2.248 340 I HA -0.242 3.931 4.170 0.005 0.000 0.248 340 I C 1.141 177.255 176.117 -0.004 0.000 1.107 340 I CA 1.654 62.946 61.300 -0.014 0.000 1.373 340 I CB -0.049 37.965 38.000 0.024 0.000 1.055 340 I HN 0.453 nan 8.210 nan 0.000 0.418 341 D N 0.099 120.497 120.400 -0.004 0.000 2.349 341 D HA -0.035 4.608 4.640 0.005 0.000 0.224 341 D C 1.735 178.044 176.300 0.015 0.000 1.029 341 D CA 0.609 54.612 54.000 0.006 0.000 0.879 341 D CB 0.046 40.845 40.800 -0.002 0.000 0.906 341 D HN 0.455 nan 8.370 nan 0.000 0.528 342 K N -0.009 120.397 120.400 0.012 0.000 2.358 342 K HA 0.136 4.459 4.320 0.005 0.000 0.197 342 K C 0.440 177.054 176.600 0.024 0.000 1.025 342 K CA -0.307 55.990 56.287 0.018 0.000 1.104 342 K CB 1.285 33.793 32.500 0.013 0.000 0.855 342 K HN -0.021 nan 8.250 nan 0.000 0.531 343 I N 3.213 123.794 120.570 0.018 0.000 2.668 343 I HA -0.062 4.111 4.170 0.005 0.000 0.285 343 I C 0.374 176.537 176.117 0.076 0.000 1.168 343 I CA 0.769 62.088 61.300 0.032 0.000 1.424 343 I CB -0.091 37.889 38.000 -0.034 0.000 1.377 343 I HN 0.039 nan 8.210 nan 0.000 0.560 344 K N 7.942 128.400 120.400 0.097 0.000 2.123 344 K HA 0.357 4.679 4.320 0.005 0.000 0.248 344 K C -1.642 175.038 176.600 0.134 0.000 0.969 344 K CA -1.451 54.892 56.287 0.095 0.000 0.882 344 K CB 0.677 33.214 32.500 0.062 0.000 1.080 344 K HN 0.188 nan 8.250 nan 0.000 0.441 345 P HA -0.174 nan 4.420 nan 0.000 0.221 345 P C 0.615 177.933 177.300 0.031 0.000 1.145 345 P CA 1.180 64.320 63.100 0.067 0.000 0.795 345 P CB 0.156 31.873 31.700 0.028 0.000 0.775 346 S N -1.921 113.801 115.700 0.037 0.000 2.603 346 S HA 0.011 4.484 4.470 0.005 0.000 0.220 346 S C 0.827 175.451 174.600 0.040 0.000 0.967 346 S CA -0.169 58.039 58.200 0.014 0.000 0.920 346 S CB -0.819 62.385 63.200 0.007 0.000 0.773 346 S HN 0.035 nan 8.310 nan 0.000 0.529 347 E N 2.187 122.459 120.200 0.121 0.000 2.585 347 E HA 0.126 4.478 4.350 0.005 0.000 0.252 347 E C 0.374 177.060 176.600 0.144 0.000 0.981 347 E CA 0.153 56.671 56.400 0.197 0.000 0.943 347 E CB 0.247 30.181 29.700 0.391 0.000 0.923 347 E HN 0.184 nan 8.360 nan 0.000 0.486 348 S N 3.182 118.939 115.700 0.095 0.000 2.517 348 S HA 0.132 4.605 4.470 0.005 0.000 0.214 348 S C -0.186 174.459 174.600 0.076 0.000 0.991 348 S CA -0.182 58.044 58.200 0.042 0.000 0.906 348 S CB -0.058 63.149 63.200 0.012 0.000 0.789 348 S HN 0.554 nan 8.310 nan 0.000 0.513 349 N N 0.798 119.579 118.700 0.136 0.000 2.456 349 N HA 0.522 5.264 4.740 0.005 0.000 0.296 349 N C -0.738 174.887 175.510 0.191 0.000 1.102 349 N CA -0.605 52.515 53.050 0.117 0.000 0.924 349 N CB 1.945 40.477 38.487 0.076 0.000 1.186 349 N HN 0.026 nan 8.380 nan 0.000 0.492 350 V N -1.726 118.267 119.914 0.130 0.000 3.074 350 V HA 0.744 4.867 4.120 0.005 0.000 0.314 350 V C -0.461 175.690 176.094 0.096 0.000 1.117 350 V CA -0.588 61.807 62.300 0.160 0.000 1.014 350 V CB 1.956 33.844 31.823 0.109 0.000 1.057 350 V HN 0.549 nan 8.190 nan 0.000 0.438 351 T N 3.979 118.612 114.554 0.132 0.000 2.879 351 T HA 0.607 4.960 4.350 0.005 0.000 0.290 351 T C -0.622 174.137 174.700 0.097 0.000 0.993 351 T CA -0.215 61.931 62.100 0.075 0.000 0.975 351 T CB 1.115 70.012 68.868 0.048 0.000 0.981 351 T HN 0.615 nan 8.240 nan 0.000 0.439 352 I N 4.458 125.049 120.570 0.034 0.000 2.352 352 I HA 0.229 4.402 4.170 0.005 0.000 0.290 352 I C 0.690 176.797 176.117 -0.016 0.000 1.036 352 I CA -0.405 60.904 61.300 0.015 0.000 1.336 352 I CB 0.971 38.941 38.000 -0.049 0.000 1.407 352 I HN 0.632 nan 8.210 nan 0.000 0.497 353 L N 5.389 126.602 121.223 -0.017 0.000 2.590 353 L HA 0.426 4.769 4.340 0.005 0.000 0.227 353 L C 0.916 177.758 176.870 -0.046 0.000 1.099 353 L CA 0.333 55.155 54.840 -0.030 0.000 0.872 353 L CB 0.255 42.311 42.059 -0.005 0.000 1.088 353 L HN 0.856 nan 8.230 nan 0.000 0.479 354 G N -0.682 108.051 108.800 -0.111 0.000 2.338 354 G HA2 0.440 4.403 3.960 0.005 0.000 0.295 354 G HA3 0.440 4.403 3.960 0.005 0.000 0.295 354 G C -1.757 172.951 174.900 -0.320 0.000 1.461 354 G CA -0.799 44.207 45.100 -0.157 0.000 0.817 354 G HN -0.147 nan 8.290 nan 0.000 0.556 355 R N -0.200 120.108 120.500 -0.320 0.000 2.522 355 R HA 0.538 4.881 4.340 0.005 0.000 0.283 355 R C -1.626 174.559 176.300 -0.192 0.000 1.074 355 R CA -0.751 55.144 56.100 -0.342 0.000 0.925 355 R CB 1.107 31.309 30.300 -0.163 0.000 1.205 355 R HN 0.289 nan 8.270 nan 0.000 0.436 356 F N 2.912 122.760 119.950 -0.171 0.000 2.334 356 F HA 0.331 4.860 4.527 0.004 0.000 0.367 356 F C 0.240 176.010 175.800 -0.050 0.000 1.115 356 F CA -1.087 56.794 58.000 -0.198 0.000 1.116 356 F CB 0.872 39.383 39.000 -0.815 0.000 1.230 356 F HN 0.275 nan 8.300 nan 0.000 0.484 357 D N 2.658 123.184 120.400 0.211 0.000 2.312 357 D HA 0.464 5.106 4.640 0.005 0.000 0.248 357 D C -0.233 176.153 176.300 0.143 0.000 1.086 357 D CA 0.289 54.282 54.000 -0.012 0.000 0.948 357 D CB 1.411 42.196 40.800 -0.024 0.000 1.162 357 D HN 0.490 nan 8.370 nan 0.000 0.446 358 Y N -2.711 117.581 120.300 -0.013 0.000 2.905 358 Y HA 0.638 5.189 4.550 0.001 0.000 0.322 358 Y C -1.014 174.828 175.900 -0.096 0.000 1.455 358 Y CA -1.160 56.783 58.100 -0.261 0.000 1.083 358 Y CB 0.688 38.600 38.460 -0.913 0.000 1.473 358 Y HN 0.136 nan 8.280 nan 0.000 0.449 359 S N -0.264 115.562 115.700 0.210 0.000 2.568 359 S HA 0.429 4.902 4.470 0.005 0.000 0.293 359 S C -1.333 173.424 174.600 0.262 0.000 1.089 359 S CA -0.905 57.418 58.200 0.204 0.000 0.945 359 S CB 1.537 64.867 63.200 0.216 0.000 1.077 359 S HN 0.700 nan 8.310 nan 0.000 0.485 360 Q N -0.348 119.553 119.800 0.169 0.000 2.460 360 Q HA -0.192 4.151 4.340 0.005 0.000 0.311 360 Q C -0.711 175.396 176.000 0.180 0.000 1.396 360 Q CA 0.376 56.268 55.803 0.149 0.000 0.838 360 Q CB -1.524 27.293 28.738 0.132 0.000 1.140 360 Q HN 0.622 nan 8.270 nan 0.000 0.415 361 C N 1.115 120.536 119.300 0.201 0.000 3.421 361 C HA 0.275 4.738 4.460 0.005 0.000 0.194 361 C C 0.278 175.384 174.990 0.193 0.000 1.418 361 C CA 0.146 59.301 59.018 0.229 0.000 1.226 361 C CB -0.225 27.734 27.740 0.365 0.000 1.875 361 C HN 0.673 nan 8.230 nan 0.000 0.561 362 D N 0.587 121.067 120.400 0.133 0.000 2.469 362 D HA 0.183 4.826 4.640 0.005 0.000 0.215 362 D C 0.562 176.935 176.300 0.121 0.000 1.154 362 D CA -0.165 53.898 54.000 0.104 0.000 0.832 362 D CB -0.040 40.798 40.800 0.063 0.000 1.008 362 D HN 0.666 nan 8.370 nan 0.000 0.506 363 I N -1.843 118.807 120.570 0.133 0.000 2.764 363 I HA 0.433 4.606 4.170 0.005 0.000 0.294 363 I C 0.386 176.639 176.117 0.226 0.000 1.045 363 I CA -1.246 60.145 61.300 0.152 0.000 1.340 363 I CB 0.724 38.773 38.000 0.081 0.000 1.436 363 I HN 0.007 nan 8.210 nan 0.000 0.567 364 W N 3.597 124.970 121.300 0.121 0.000 2.415 364 W HA 0.384 5.046 4.660 0.004 0.000 0.355 364 W C -0.719 175.937 176.519 0.229 0.000 1.161 364 W CA -1.455 55.991 57.345 0.170 0.000 1.315 364 W CB -0.178 29.437 29.460 0.257 0.000 1.261 364 W HN 0.821 nan 8.180 nan 0.000 0.636 365 Y N 1.477 121.911 120.300 0.225 0.000 3.059 365 Y HA -0.195 4.358 4.550 0.004 0.000 0.171 365 Y C -0.991 174.916 175.900 0.011 0.000 1.717 365 Y CA 0.164 58.270 58.100 0.010 0.000 1.069 365 Y CB -1.170 37.103 38.460 -0.311 0.000 1.470 365 Y HN 0.364 nan 8.280 nan 0.000 0.414 366 M N 3.355 122.958 119.600 0.005 0.000 2.053 366 M HA 0.436 4.919 4.480 0.005 0.000 0.297 366 M C -0.209 176.052 176.300 -0.064 0.000 0.921 366 M CA -0.268 55.031 55.300 -0.003 0.000 0.918 366 M CB 1.847 34.496 32.600 0.083 0.000 1.499 366 M HN 0.315 nan 8.290 nan 0.000 0.422 367 R N 2.590 123.006 120.500 -0.140 0.000 2.393 367 R HA 0.642 4.984 4.340 0.005 0.000 0.310 367 R C -0.436 175.819 176.300 -0.075 0.000 0.968 367 R CA -0.518 55.450 56.100 -0.220 0.000 0.867 367 R CB 1.560 31.663 30.300 -0.328 0.000 1.124 367 R HN 0.491 nan 8.270 nan 0.000 0.450 368 F N 0.257 120.213 119.950 0.010 0.000 2.370 368 F HA 0.644 5.173 4.527 0.004 0.000 0.319 368 F C 0.297 176.149 175.800 0.087 0.000 1.129 368 F CA -0.905 57.129 58.000 0.057 0.000 1.109 368 F CB 0.857 39.909 39.000 0.086 0.000 1.262 368 F HN 0.432 nan 8.300 nan 0.000 0.534 369 S N -0.259 115.703 115.700 0.436 0.000 2.618 369 S HA 0.828 5.301 4.470 0.005 0.000 0.277 369 S C -0.798 174.105 174.600 0.505 0.000 1.138 369 S CA -0.219 58.214 58.200 0.388 0.000 0.844 369 S CB 1.392 64.749 63.200 0.262 0.000 1.127 369 S HN 1.178 nan 8.310 nan 0.000 0.474 370 T N -0.728 114.116 114.554 0.483 0.000 2.942 370 T HA 0.609 4.962 4.350 0.005 0.000 0.289 370 T C -0.500 174.501 174.700 0.501 0.000 1.044 370 T CA -0.757 61.601 62.100 0.431 0.000 1.023 370 T CB 1.045 70.096 68.868 0.305 0.000 1.123 370 T HN 0.815 nan 8.240 nan 0.000 0.512 371 D N 0.695 121.181 120.400 0.143 0.000 2.393 371 D HA 0.018 4.661 4.640 0.005 0.000 0.246 371 D C 1.018 177.336 176.300 0.031 0.000 1.275 371 D CA -0.820 53.164 54.000 -0.027 0.000 0.979 371 D CB 0.395 40.869 40.800 -0.544 0.000 1.101 371 D HN 0.457 nan 8.370 nan 0.000 0.505 372 F N -0.405 119.195 119.950 -0.584 0.000 2.126 372 F HA -0.107 4.422 4.527 0.004 0.000 0.299 372 F C 1.656 177.124 175.800 -0.555 0.000 1.096 372 F CA 1.151 58.588 58.000 -0.938 0.000 1.255 372 F CB -0.157 37.965 39.000 -1.463 0.000 0.997 372 F HN 0.328 nan 8.300 nan 0.000 0.479 373 W N 0.691 121.962 121.300 -0.049 0.000 3.047 373 W HA 0.156 4.819 4.660 0.004 0.000 0.250 373 W C 0.625 177.105 176.519 -0.065 0.000 1.314 373 W CA 0.579 57.895 57.345 -0.047 0.000 1.540 373 W CB -0.397 29.092 29.460 0.048 0.000 1.127 373 W HN 0.065 nan 8.180 nan 0.000 0.679 374 Q N -0.349 119.515 119.800 0.107 0.000 2.487 374 Q HA -0.290 4.053 4.340 0.005 0.000 0.279 374 Q C 0.879 176.954 176.000 0.125 0.000 1.228 374 Q CA 0.927 56.797 55.803 0.111 0.000 0.873 374 Q CB -1.802 26.999 28.738 0.106 0.000 1.260 374 Q HN 0.466 nan 8.270 nan 0.000 0.471 375 K N 0.086 120.560 120.400 0.124 0.000 2.305 375 K HA 0.099 4.422 4.320 0.005 0.000 0.199 375 K C 1.183 177.833 176.600 0.082 0.000 1.047 375 K CA 1.175 57.532 56.287 0.117 0.000 0.976 375 K CB 0.226 32.811 32.500 0.142 0.000 0.765 375 K HN 0.467 nan 8.250 nan 0.000 0.474 376 M N -0.378 119.204 119.600 -0.030 0.000 2.550 376 M HA 0.475 4.958 4.480 0.005 0.000 0.292 376 M C -1.917 174.430 176.300 0.077 0.000 1.221 376 M CA -1.224 54.042 55.300 -0.057 0.000 0.873 376 M CB 2.202 34.592 32.600 -0.349 0.000 1.727 376 M HN -0.149 nan 8.290 nan 0.000 0.459 377 L N 2.769 124.125 121.223 0.221 0.000 2.409 377 L HA 0.958 5.301 4.340 0.005 0.000 0.272 377 L C -1.712 175.422 176.870 0.440 0.000 0.980 377 L CA -0.145 54.895 54.840 0.332 0.000 0.826 377 L CB 1.857 44.052 42.059 0.227 0.000 1.268 377 L HN 0.968 nan 8.230 nan 0.000 0.407 378 A N 4.994 128.073 122.820 0.432 0.000 2.356 378 A HA 0.833 5.156 4.320 0.005 0.000 0.310 378 A C -1.880 175.851 177.584 0.246 0.000 1.075 378 A CA -0.477 51.709 52.037 0.247 0.000 0.746 378 A CB 1.419 20.434 19.000 0.026 0.000 1.221 378 A HN 0.813 nan 8.150 nan 0.000 0.443 379 L N 2.131 123.471 121.223 0.194 0.000 2.436 379 L HA 0.778 5.121 4.340 0.005 0.000 0.268 379 L C 0.244 177.139 176.870 0.041 0.000 0.974 379 L CA 0.070 54.996 54.840 0.143 0.000 0.826 379 L CB 1.931 44.082 42.059 0.155 0.000 1.291 379 L HN 0.864 nan 8.230 nan 0.000 0.406 380 G N 2.695 111.497 108.800 0.004 0.000 2.448 380 G HA2 0.449 4.411 3.960 0.005 0.000 0.285 380 G HA3 0.449 4.411 3.960 0.005 0.000 0.285 380 G C -0.562 174.362 174.900 0.039 0.000 1.176 380 G CA -0.450 44.647 45.100 -0.006 0.000 0.852 380 G HN 0.866 nan 8.290 nan 0.000 0.530 381 N N -1.112 117.636 118.700 0.079 0.000 2.563 381 N HA 0.109 4.852 4.740 0.005 0.000 0.288 381 N C 1.144 176.698 175.510 0.074 0.000 1.246 381 N CA -0.763 52.359 53.050 0.119 0.000 0.946 381 N CB 0.798 39.432 38.487 0.246 0.000 1.213 381 N HN 0.562 nan 8.380 nan 0.000 0.578 382 Q N -0.929 118.925 119.800 0.090 0.000 2.515 382 Q HA -0.005 4.338 4.340 0.005 0.000 0.212 382 Q C 0.200 176.224 176.000 0.039 0.000 0.970 382 Q CA 1.106 56.946 55.803 0.062 0.000 0.941 382 Q CB -0.332 28.449 28.738 0.072 0.000 0.998 382 Q HN 0.476 nan 8.270 nan 0.000 0.518 383 V N -4.280 115.654 119.914 0.033 0.000 3.070 383 V HA 0.574 4.697 4.120 0.005 0.000 0.345 383 V C 0.876 176.946 176.094 -0.041 0.000 1.403 383 V CA -0.015 62.289 62.300 0.006 0.000 1.155 383 V CB 0.072 31.908 31.823 0.022 0.000 1.140 383 V HN 0.285 nan 8.190 nan 0.000 0.505 384 G N 0.822 109.581 108.800 -0.068 0.000 2.143 384 G HA2 -0.312 3.651 3.960 0.005 0.000 0.248 384 G HA3 -0.312 3.651 3.960 0.005 0.000 0.248 384 G C 0.150 174.937 174.900 -0.189 0.000 0.991 384 G CA 0.568 45.572 45.100 -0.160 0.000 0.689 384 G HN 0.831 nan 8.290 nan 0.000 0.522 385 K N 0.143 120.456 120.400 -0.144 0.000 2.172 385 K HA 0.688 5.011 4.320 0.005 0.000 0.276 385 K C 0.258 176.679 176.600 -0.299 0.000 1.013 385 K CA -0.740 55.404 56.287 -0.238 0.000 0.913 385 K CB 0.400 32.762 32.500 -0.229 0.000 1.055 385 K HN 0.177 nan 8.250 nan 0.000 0.461 386 L N 4.778 125.722 121.223 -0.465 0.000 2.317 386 L HA 0.387 4.730 4.340 0.005 0.000 0.281 386 L C -1.094 175.400 176.870 -0.627 0.000 1.024 386 L CA -0.970 53.589 54.840 -0.468 0.000 0.810 386 L CB 1.037 42.724 42.059 -0.620 0.000 1.240 386 L HN 0.647 nan 8.230 nan 0.000 0.427 387 Y N 2.063 122.100 120.300 -0.439 0.000 2.341 387 Y HA 0.511 5.064 4.550 0.004 0.000 0.338 387 Y C -0.261 175.232 175.900 -0.678 0.000 0.965 387 Y CA -0.825 56.870 58.100 -0.676 0.000 1.108 387 Y CB 2.036 39.954 38.460 -0.903 0.000 1.180 387 Y HN 0.107 nan 8.280 nan 0.000 0.458 388 V N 3.526 123.118 119.914 -0.537 0.000 2.444 388 V HA 0.300 4.422 4.120 0.005 0.000 0.294 388 V C -0.853 175.082 176.094 -0.265 0.000 1.022 388 V CA -1.121 61.020 62.300 -0.265 0.000 0.850 388 V CB 1.098 32.830 31.823 -0.152 0.000 0.992 388 V HN 0.723 nan 8.190 nan 0.000 0.426 389 W N 2.183 123.464 121.300 -0.032 0.000 2.478 389 W HA 0.360 5.025 4.660 0.007 0.000 0.318 389 W C -0.225 176.277 176.519 -0.027 0.000 1.062 389 W CA -0.576 56.699 57.345 -0.117 0.000 1.210 389 W CB 1.862 31.089 29.460 -0.387 0.000 1.325 389 W HN 0.533 nan 8.180 nan 0.000 0.496 390 D N 3.324 123.865 120.400 0.235 0.000 2.339 390 D HA 0.170 4.813 4.640 0.005 0.000 0.241 390 D C 0.615 177.011 176.300 0.161 0.000 1.183 390 D CA 0.089 54.257 54.000 0.281 0.000 0.859 390 D CB 0.808 41.773 40.800 0.276 0.000 1.067 390 D HN 0.279 nan 8.370 nan 0.000 0.484 391 L N 2.610 123.926 121.223 0.154 0.000 2.592 391 L HA 0.163 4.506 4.340 0.005 0.000 0.227 391 L C 0.947 177.877 176.870 0.100 0.000 1.127 391 L CA 0.067 54.976 54.840 0.116 0.000 0.884 391 L CB -0.041 42.092 42.059 0.123 0.000 1.065 391 L HN 0.327 nan 8.230 nan 0.000 0.457 392 E N 1.881 122.140 120.200 0.099 0.000 1.972 392 E HA 0.219 4.572 4.350 0.005 0.000 0.292 392 E C -0.670 175.949 176.600 0.031 0.000 1.193 392 E CA -0.146 56.291 56.400 0.061 0.000 1.228 392 E CB -0.060 29.672 29.700 0.053 0.000 1.167 392 E HN 0.171 nan 8.360 nan 0.000 0.479 393 V N -0.952 118.981 119.914 0.032 0.000 3.206 393 V HA 0.382 4.505 4.120 0.005 0.000 0.305 393 V C 0.759 176.863 176.094 0.017 0.000 1.257 393 V CA -0.881 61.427 62.300 0.013 0.000 1.057 393 V CB 1.963 33.788 31.823 0.003 0.000 1.075 393 V HN 0.300 nan 8.190 nan 0.000 0.443 394 E N 0.239 120.442 120.200 0.004 0.000 2.216 394 E HA 0.102 4.455 4.350 0.005 0.000 0.192 394 E C -0.346 176.274 176.600 0.033 0.000 0.988 394 E CA 0.973 57.383 56.400 0.016 0.000 0.834 394 E CB 0.150 29.858 29.700 0.013 0.000 0.772 394 E HN 0.798 nan 8.360 nan 0.000 0.479 395 D N -0.842 119.574 120.400 0.025 0.000 2.756 395 D HA 0.130 4.772 4.640 0.005 0.000 0.226 395 D C -2.164 174.185 176.300 0.081 0.000 1.186 395 D CA -1.679 52.365 54.000 0.074 0.000 0.845 395 D CB 2.267 43.153 40.800 0.144 0.000 1.610 395 D HN -0.313 nan 8.370 nan 0.000 0.465 396 P HA -0.196 nan 4.420 nan 0.000 0.216 396 P C 1.366 178.844 177.300 0.296 0.000 1.153 396 P CA 1.394 64.612 63.100 0.195 0.000 0.858 396 P CB -0.080 31.682 31.700 0.103 0.000 0.789 397 H N 0.026 119.187 119.070 0.153 0.000 2.543 397 H HA 0.019 4.578 4.556 0.004 0.000 0.286 397 H C 0.880 176.339 175.328 0.217 0.000 1.037 397 H CA 1.069 57.230 56.048 0.189 0.000 1.250 397 H CB -0.550 29.262 29.762 0.084 0.000 1.373 397 H HN 0.167 nan 8.280 nan 0.000 0.580 398 K N 0.833 121.088 120.400 -0.241 0.000 2.404 398 K HA 0.308 4.631 4.320 0.005 0.000 0.194 398 K C 0.769 177.364 176.600 -0.007 0.000 1.023 398 K CA 0.216 56.390 56.287 -0.189 0.000 1.094 398 K CB 0.550 32.904 32.500 -0.243 0.000 0.841 398 K HN 0.261 nan 8.250 nan 0.000 0.523 399 A N 2.331 125.192 122.820 0.068 0.000 2.587 399 A HA -0.061 4.262 4.320 0.005 0.000 0.235 399 A C -0.328 177.283 177.584 0.045 0.000 1.044 399 A CA 0.524 52.560 52.037 -0.001 0.000 0.754 399 A CB 0.043 18.836 19.000 -0.345 0.000 0.968 399 A HN 0.200 nan 8.150 nan 0.000 0.509 400 K N 1.742 122.181 120.400 0.065 0.000 2.265 400 K HA 0.382 4.705 4.320 0.005 0.000 0.267 400 K C -0.792 175.830 176.600 0.037 0.000 0.994 400 K CA -0.374 55.951 56.287 0.062 0.000 0.860 400 K CB 1.573 34.094 32.500 0.035 0.000 1.099 400 K HN 0.624 nan 8.250 nan 0.000 0.448 401 C N 2.959 122.239 119.300 -0.034 0.000 2.369 401 C HA 0.414 4.877 4.460 0.005 0.000 0.358 401 C C 0.458 175.338 174.990 -0.182 0.000 1.274 401 C CA 0.057 58.906 59.018 -0.281 0.000 1.935 401 C CB 0.275 27.812 27.740 -0.339 0.000 2.431 401 C HN 0.828 nan 8.230 nan 0.000 0.545 402 T N 3.503 117.924 114.554 -0.222 0.000 2.856 402 T HA 0.733 5.085 4.350 0.005 0.000 0.283 402 T C -0.187 174.338 174.700 -0.291 0.000 1.008 402 T CA -0.253 61.752 62.100 -0.158 0.000 0.997 402 T CB 1.188 70.048 68.868 -0.013 0.000 0.992 402 T HN 0.895 nan 8.240 nan 0.000 0.454 403 T N 2.826 117.210 114.554 -0.283 0.000 2.888 403 T HA 0.738 5.090 4.350 0.005 0.000 0.284 403 T C -0.597 173.879 174.700 -0.374 0.000 1.017 403 T CA -0.925 60.916 62.100 -0.433 0.000 1.022 403 T CB 0.939 69.520 68.868 -0.479 0.000 1.013 403 T HN 0.511 nan 8.240 nan 0.000 0.465 404 L N 3.044 123.953 121.223 -0.522 0.000 2.372 404 L HA 0.646 4.989 4.340 0.005 0.000 0.274 404 L C 0.082 176.675 176.870 -0.461 0.000 0.988 404 L CA -0.833 53.641 54.840 -0.610 0.000 0.833 404 L CB 2.053 43.368 42.059 -1.240 0.000 1.236 404 L HN 1.035 nan 8.230 nan 0.000 0.410 405 T N -2.087 112.401 114.554 -0.109 0.000 2.900 405 T HA 0.518 4.871 4.350 0.005 0.000 0.295 405 T C -0.984 173.887 174.700 0.284 0.000 1.044 405 T CA -0.755 61.361 62.100 0.027 0.000 0.995 405 T CB 2.377 71.215 68.868 -0.051 0.000 1.072 405 T HN 0.524 nan 8.240 nan 0.000 0.473 406 H N 1.554 120.673 119.070 0.082 0.000 2.667 406 H HA 0.247 4.808 4.556 0.009 0.000 0.353 406 H C 1.076 176.371 175.328 -0.055 0.000 1.072 406 H CA -0.447 55.618 56.048 0.029 0.000 1.214 406 H CB 1.722 31.426 29.762 -0.098 0.000 1.600 406 H HN 1.043 nan 8.280 nan 0.000 0.527 407 H N 3.546 122.488 119.070 -0.214 0.000 2.489 407 H HA -0.051 4.507 4.556 0.003 0.000 0.295 407 H C 0.101 175.479 175.328 0.084 0.000 1.082 407 H CA 0.988 56.994 56.048 -0.071 0.000 1.295 407 H CB 0.375 30.067 29.762 -0.117 0.000 1.380 407 H HN 0.403 nan 8.280 nan 0.000 0.548 408 K N 0.029 120.360 120.400 -0.115 0.000 2.374 408 K HA 0.120 4.443 4.320 0.005 0.000 0.196 408 K C 0.096 176.737 176.600 0.069 0.000 1.023 408 K CA 0.024 56.336 56.287 0.041 0.000 1.103 408 K CB 0.529 33.087 32.500 0.095 0.000 0.848 408 K HN 0.139 nan 8.250 nan 0.000 0.528 409 C N 1.095 120.234 119.300 -0.268 0.000 2.135 409 C HA 0.462 4.925 4.460 0.005 0.000 0.345 409 C C 1.256 176.066 174.990 -0.300 0.000 1.067 409 C CA -0.571 58.024 59.018 -0.705 0.000 1.517 409 C CB -0.860 25.932 27.740 -1.581 0.000 1.923 409 C HN 0.599 nan 8.230 nan 0.000 0.466 410 G N 3.324 112.047 108.800 -0.128 0.000 3.274 410 G HA2 0.495 4.458 3.960 0.005 0.000 0.250 410 G HA3 0.495 4.458 3.960 0.005 0.000 0.250 410 G C 0.499 175.382 174.900 -0.029 0.000 1.024 410 G CA 0.731 45.795 45.100 -0.059 0.000 0.840 410 G HN 0.930 nan 8.290 nan 0.000 0.522 411 A N 0.478 123.288 122.820 -0.017 0.000 2.279 411 A HA 0.802 5.125 4.320 0.005 0.000 0.303 411 A C 0.739 178.319 177.584 -0.006 0.000 1.108 411 A CA 0.167 52.209 52.037 0.009 0.000 0.830 411 A CB 0.585 19.612 19.000 0.045 0.000 1.106 411 A HN 1.040 nan 8.150 nan 0.000 0.493 412 A N 0.846 123.671 122.820 0.008 0.000 2.546 412 A HA 0.423 4.746 4.320 0.005 0.000 0.243 412 A C 0.017 177.607 177.584 0.010 0.000 1.063 412 A CA 0.153 52.198 52.037 0.013 0.000 0.757 412 A CB -0.542 18.474 19.000 0.025 0.000 0.991 412 A HN 0.652 nan 8.150 nan 0.000 0.503 413 I N 3.747 124.320 120.570 0.004 0.000 2.352 413 I HA 0.192 4.365 4.170 0.005 0.000 0.290 413 I C 1.149 177.281 176.117 0.026 0.000 1.036 413 I CA -0.509 60.796 61.300 0.008 0.000 1.336 413 I CB 1.073 39.056 38.000 -0.027 0.000 1.407 413 I HN 0.724 nan 8.210 nan 0.000 0.497 414 R N 3.875 124.399 120.500 0.041 0.000 2.128 414 R HA 0.208 4.551 4.340 0.005 0.000 0.211 414 R C 0.385 176.698 176.300 0.021 0.000 1.067 414 R CA 0.558 56.695 56.100 0.062 0.000 1.010 414 R CB -0.073 30.314 30.300 0.146 0.000 0.922 414 R HN 0.638 nan 8.270 nan 0.000 0.457 415 Q N -0.194 119.622 119.800 0.025 0.000 2.534 415 Q HA 0.312 4.655 4.340 0.005 0.000 0.290 415 Q C -1.487 174.513 176.000 -0.001 0.000 0.991 415 Q CA -0.476 55.329 55.803 0.004 0.000 0.783 415 Q CB 2.551 31.298 28.738 0.014 0.000 1.470 415 Q HN 0.150 nan 8.270 nan 0.000 0.406 416 T N -1.498 113.048 114.554 -0.014 0.000 2.906 416 T HA 0.795 5.147 4.350 0.005 0.000 0.295 416 T C -0.870 173.817 174.700 -0.021 0.000 1.075 416 T CA -0.742 61.318 62.100 -0.067 0.000 1.005 416 T CB 1.790 70.563 68.868 -0.158 0.000 1.136 416 T HN 0.365 nan 8.240 nan 0.000 0.498 417 S N 0.417 116.100 115.700 -0.028 0.000 2.546 417 S HA 0.680 5.153 4.470 0.005 0.000 0.272 417 S C -1.728 173.018 174.600 0.242 0.000 1.140 417 S CA -0.794 57.514 58.200 0.181 0.000 0.920 417 S CB 0.565 63.931 63.200 0.277 0.000 1.083 417 S HN 0.550 nan 8.310 nan 0.000 0.476 418 F N 3.208 123.410 119.950 0.421 0.000 2.394 418 F HA 0.427 4.957 4.527 0.005 0.000 0.340 418 F C 1.326 177.209 175.800 0.139 0.000 1.105 418 F CA -0.265 57.889 58.000 0.256 0.000 1.124 418 F CB 1.542 40.684 39.000 0.236 0.000 1.145 418 F HN 0.653 nan 8.300 nan 0.000 0.505 419 S N 2.865 118.283 115.700 -0.469 0.000 2.569 419 S HA 0.071 4.544 4.470 0.005 0.000 0.274 419 S C 1.441 175.872 174.600 -0.282 0.000 1.353 419 S CA -0.584 57.098 58.200 -0.863 0.000 1.023 419 S CB 0.663 63.288 63.200 -0.959 0.000 0.876 419 S HN 0.834 nan 8.310 nan 0.000 0.540 420 R N 0.803 121.073 120.500 -0.384 0.000 2.127 420 R HA -0.147 4.196 4.340 0.005 0.000 0.238 420 R C 0.937 176.918 176.300 -0.532 0.000 1.134 420 R CA 1.904 57.526 56.100 -0.797 0.000 0.975 420 R CB -0.496 29.464 30.300 -0.567 0.000 0.865 420 R HN 0.931 nan 8.270 nan 0.000 0.447 421 D N -1.344 118.880 120.400 -0.292 0.000 2.339 421 D HA 0.018 4.661 4.640 0.005 0.000 0.217 421 D C 0.058 176.311 176.300 -0.078 0.000 1.050 421 D CA 0.418 54.323 54.000 -0.159 0.000 0.856 421 D CB 0.325 41.060 40.800 -0.108 0.000 0.922 421 D HN 0.042 nan 8.370 nan 0.000 0.518 422 S N -1.435 114.211 115.700 -0.089 0.000 3.380 422 S HA -0.258 4.215 4.470 0.005 0.000 0.300 422 S C 1.276 175.954 174.600 0.130 0.000 1.255 422 S CA 0.977 59.182 58.200 0.008 0.000 0.963 422 S CB -2.416 60.753 63.200 -0.052 0.000 1.106 422 S HN 0.652 nan 8.310 nan 0.000 0.629 423 S N -0.205 115.543 115.700 0.080 0.000 2.524 423 S HA 0.440 4.913 4.470 0.005 0.000 0.216 423 S C 0.421 175.143 174.600 0.203 0.000 0.987 423 S CA -0.163 58.097 58.200 0.101 0.000 0.909 423 S CB 0.032 63.253 63.200 0.035 0.000 0.781 423 S HN 0.629 nan 8.310 nan 0.000 0.521 424 I N 1.484 122.175 120.570 0.201 0.000 2.582 424 I HA 0.515 4.688 4.170 0.005 0.000 0.292 424 I C -1.560 174.696 176.117 0.233 0.000 1.066 424 I CA -1.082 60.360 61.300 0.237 0.000 1.053 424 I CB 2.242 40.337 38.000 0.159 0.000 1.241 424 I HN 0.091 nan 8.210 nan 0.000 0.421 425 L N 7.335 128.686 121.223 0.213 0.000 2.349 425 L HA 0.589 4.932 4.340 0.005 0.000 0.278 425 L C -1.036 175.859 176.870 0.041 0.000 0.996 425 L CA -0.265 54.518 54.840 -0.096 0.000 0.825 425 L CB 1.214 42.932 42.059 -0.568 0.000 1.243 425 L HN 0.320 nan 8.230 nan 0.000 0.412 426 I N 4.736 125.305 120.570 -0.001 0.000 2.359 426 I HA 0.643 4.816 4.170 0.005 0.000 0.294 426 I C 0.194 176.257 176.117 -0.090 0.000 0.987 426 I CA -0.529 60.701 61.300 -0.116 0.000 1.225 426 I CB 1.301 38.958 38.000 -0.571 0.000 1.366 426 I HN 0.769 nan 8.210 nan 0.000 0.466 427 A N 6.765 129.606 122.820 0.034 0.000 2.342 427 A HA 0.802 5.125 4.320 0.005 0.000 0.323 427 A C -0.468 177.194 177.584 0.130 0.000 1.125 427 A CA -0.522 51.550 52.037 0.057 0.000 0.785 427 A CB 1.710 20.755 19.000 0.075 0.000 1.221 427 A HN 0.582 nan 8.150 nan 0.000 0.463 428 V N -1.166 118.803 119.914 0.092 0.000 2.864 428 V HA 0.870 4.992 4.120 0.005 0.000 0.314 428 V C -0.255 175.903 176.094 0.107 0.000 1.073 428 V CA -0.853 61.517 62.300 0.117 0.000 0.956 428 V CB 0.910 32.788 31.823 0.092 0.000 1.023 428 V HN 1.004 nan 8.190 nan 0.000 0.435 429 C N 2.071 121.436 119.300 0.109 0.000 2.971 429 C HA 0.523 4.986 4.460 0.005 0.000 0.310 429 C C 1.223 176.217 174.990 0.007 0.000 1.285 429 C CA -0.213 58.852 59.018 0.079 0.000 1.593 429 C CB 1.903 29.740 27.740 0.161 0.000 2.076 429 C HN 1.039 nan 8.230 nan 0.000 0.472 430 D N 0.953 121.338 120.400 -0.024 0.000 2.263 430 D HA -0.095 4.548 4.640 0.005 0.000 0.208 430 D C 1.270 177.542 176.300 -0.047 0.000 0.971 430 D CA 1.334 55.285 54.000 -0.083 0.000 0.867 430 D CB -0.064 40.703 40.800 -0.056 0.000 0.929 430 D HN 0.759 nan 8.370 nan 0.000 0.492 431 D N -0.978 119.425 120.400 0.005 0.000 2.358 431 D HA 0.225 4.868 4.640 0.005 0.000 0.224 431 D C 0.805 177.105 176.300 0.000 0.000 1.123 431 D CA 0.473 54.480 54.000 0.013 0.000 0.833 431 D CB -0.131 40.693 40.800 0.040 0.000 0.946 431 D HN 0.010 nan 8.370 nan 0.000 0.505 432 A N -0.138 122.683 122.820 0.002 0.000 2.952 432 A HA -0.175 4.147 4.320 0.005 0.000 0.252 432 A C 0.731 178.291 177.584 -0.039 0.000 1.323 432 A CA 0.867 52.894 52.037 -0.017 0.000 0.957 432 A CB -2.603 16.298 19.000 -0.164 0.000 1.130 432 A HN 0.798 nan 8.150 nan 0.000 0.799 433 S N -0.754 114.954 115.700 0.014 0.000 2.585 433 S HA 0.810 5.283 4.470 0.005 0.000 0.277 433 S C -0.165 174.411 174.600 -0.039 0.000 1.241 433 S CA -0.418 57.754 58.200 -0.046 0.000 1.041 433 S CB 1.764 65.013 63.200 0.081 0.000 0.987 433 S HN 0.743 nan 8.310 nan 0.000 0.512 434 I N 1.619 122.019 120.570 -0.282 0.000 2.474 434 I HA 0.459 4.632 4.170 0.005 0.000 0.294 434 I C -1.312 174.491 176.117 -0.524 0.000 1.005 434 I CA -0.595 60.566 61.300 -0.232 0.000 1.113 434 I CB 1.592 39.450 38.000 -0.237 0.000 1.289 434 I HN 0.695 nan 8.210 nan 0.000 0.436 435 W N 5.454 126.682 121.300 -0.120 0.000 2.600 435 W HA 0.567 5.234 4.660 0.012 0.000 0.325 435 W C -0.167 176.277 176.519 -0.124 0.000 1.034 435 W CA -0.584 56.680 57.345 -0.135 0.000 1.226 435 W CB 1.289 30.747 29.460 -0.004 0.000 1.379 435 W HN 0.248 nan 8.180 nan 0.000 0.466 436 R N 2.678 123.126 120.500 -0.086 0.000 2.295 436 R HA 0.469 4.812 4.340 0.005 0.000 0.324 436 R C -1.585 174.647 176.300 -0.114 0.000 0.968 436 R CA -0.577 55.495 56.100 -0.046 0.000 0.837 436 R CB 0.801 31.071 30.300 -0.050 0.000 1.133 436 R HN 0.612 nan 8.270 nan 0.000 0.450 437 W N 3.602 124.948 121.300 0.076 0.000 2.538 437 W HA 0.315 4.975 4.660 -0.001 0.000 0.322 437 W C -0.800 175.889 176.519 0.283 0.000 1.028 437 W CA -0.551 56.882 57.345 0.146 0.000 1.228 437 W CB 1.794 31.270 29.460 0.026 0.000 1.356 437 W HN 0.438 nan 8.180 nan 0.000 0.452 438 D N 1.706 122.381 120.400 0.459 0.000 2.163 438 D HA 0.287 4.929 4.640 0.005 0.000 0.248 438 D C -0.261 176.228 176.300 0.314 0.000 1.035 438 D CA -0.925 53.286 54.000 0.351 0.000 0.872 438 D CB 1.263 42.175 40.800 0.187 0.000 1.183 438 D HN 0.181 nan 8.370 nan 0.000 0.445 439 R N 1.635 122.207 120.500 0.121 0.000 2.389 439 R HA 0.406 4.749 4.340 0.005 0.000 0.295 439 R C -0.651 175.569 176.300 -0.133 0.000 1.075 439 R CA -0.301 55.615 56.100 -0.306 0.000 1.005 439 R CB 0.113 30.167 30.300 -0.410 0.000 0.987 439 R HN 0.363 nan 8.270 nan 0.000 0.452 440 L N 0.000 121.136 121.223 -0.146 0.000 2.949 440 L HA 0.000 4.343 4.340 0.005 0.000 0.249 440 L CA 0.000 54.801 54.840 -0.065 0.000 0.813 440 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 440 L HN 0.000 nan 8.230 nan 0.000 0.502